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 2ian_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEFD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.326 176.600 -0.456 0.000 1.382 4 E CA 0.000 56.195 56.400 -0.342 0.000 0.976 4 E CB 0.000 29.462 29.700 -0.398 0.000 0.812 5 H N 0.244 119.286 119.070 -0.046 0.000 2.622 5 H HA 0.644 5.201 4.556 0.001 0.000 0.363 5 H C -0.986 174.269 175.328 -0.120 0.000 1.151 5 H CA -0.607 55.363 56.048 -0.130 0.000 1.184 5 H CB 1.929 31.686 29.762 -0.008 0.000 1.643 5 H HN 0.004 nan 8.280 nan 0.000 0.531 6 V N 3.754 123.613 119.914 -0.092 0.000 2.588 6 V HA 0.381 4.502 4.120 0.001 0.000 0.304 6 V C 0.007 176.061 176.094 -0.066 0.000 1.042 6 V CA -0.622 61.641 62.300 -0.061 0.000 0.877 6 V CB 2.204 33.979 31.823 -0.079 0.000 0.996 6 V HN 0.559 nan 8.190 nan 0.000 0.425 7 I N 5.454 126.061 120.570 0.062 0.000 2.410 7 I HA 0.508 4.679 4.170 0.001 0.000 0.286 7 I C -0.747 175.418 176.117 0.080 0.000 1.009 7 I CA -0.210 61.185 61.300 0.158 0.000 1.111 7 I CB 1.655 39.836 38.000 0.302 0.000 1.262 7 I HN 0.437 nan 8.210 nan 0.000 0.443 8 I N 5.781 126.345 120.570 -0.010 0.000 2.378 8 I HA 0.299 4.470 4.170 0.001 0.000 0.291 8 I C -0.052 175.779 176.117 -0.478 0.000 0.992 8 I CA -0.650 60.552 61.300 -0.165 0.000 1.154 8 I CB 1.636 39.552 38.000 -0.139 0.000 1.315 8 I HN 0.587 nan 8.210 nan 0.000 0.448 9 Q N 5.820 125.178 119.800 -0.736 0.000 2.361 9 Q HA 0.535 4.876 4.340 0.001 0.000 0.250 9 Q C -0.872 174.709 176.000 -0.698 0.000 1.023 9 Q CA -0.507 54.554 55.803 -1.237 0.000 0.915 9 Q CB 1.052 29.168 28.738 -1.036 0.000 1.238 9 Q HN 0.818 nan 8.270 nan 0.000 0.451 10 A N 5.204 127.625 122.820 -0.665 0.000 2.303 10 A HA 0.529 4.850 4.320 0.001 0.000 0.320 10 A C -1.048 176.356 177.584 -0.301 0.000 1.192 10 A CA -0.610 51.220 52.037 -0.345 0.000 0.821 10 A CB 0.823 19.712 19.000 -0.185 0.000 1.188 10 A HN 0.855 nan 8.150 nan 0.000 0.492 11 E N 1.319 121.453 120.200 -0.110 0.000 2.340 11 E HA 0.674 5.025 4.350 0.001 0.000 0.273 11 E C -1.313 175.393 176.600 0.177 0.000 0.891 11 E CA -0.585 55.814 56.400 -0.003 0.000 0.757 11 E CB 2.417 32.154 29.700 0.062 0.000 1.231 11 E HN 0.668 nan 8.360 nan 0.000 0.439 12 F N -0.207 119.822 119.950 0.132 0.000 2.626 12 F HA 0.675 5.203 4.527 0.001 0.000 0.311 12 F C -1.976 173.936 175.800 0.187 0.000 1.088 12 F CA -1.220 56.865 58.000 0.142 0.000 0.949 12 F CB 1.264 40.347 39.000 0.138 0.000 1.322 12 F HN 0.487 nan 8.300 nan 0.000 0.461 13 Y N 2.493 122.999 120.300 0.343 0.000 2.425 13 Y HA 0.722 5.273 4.550 0.002 0.000 0.344 13 Y C -1.883 174.247 175.900 0.383 0.000 0.969 13 Y CA -1.327 56.938 58.100 0.276 0.000 1.052 13 Y CB 1.952 40.479 38.460 0.112 0.000 1.215 13 Y HN 0.888 nan 8.280 nan 0.000 0.451 14 L N 6.036 127.182 121.223 -0.127 0.000 2.298 14 L HA 0.398 4.739 4.340 0.001 0.000 0.284 14 L C 0.659 177.463 176.870 -0.109 0.000 1.013 14 L CA -0.087 54.709 54.840 -0.073 0.000 0.824 14 L CB 0.790 42.800 42.059 -0.082 0.000 1.221 14 L HN 0.878 nan 8.230 nan 0.000 0.418 15 N N 5.557 124.298 118.700 0.068 0.000 2.043 15 N HA -0.076 4.664 4.740 0.001 0.000 0.193 15 N C -1.195 174.401 175.510 0.142 0.000 1.037 15 N CA 2.242 55.398 53.050 0.176 0.000 0.851 15 N CB -0.423 38.146 38.487 0.136 0.000 1.027 15 N HN 0.572 nan 8.380 nan 0.000 0.422 16 P HA 0.136 nan 4.420 nan 0.000 0.220 16 P C 0.359 177.669 177.300 0.016 0.000 1.154 16 P CA 0.900 64.017 63.100 0.028 0.000 0.837 16 P CB 0.040 31.727 31.700 -0.022 0.000 0.815 17 D N 0.422 120.816 120.400 -0.010 0.000 2.178 17 D HA -0.122 4.519 4.640 0.001 0.000 0.201 17 D C 0.666 176.946 176.300 -0.033 0.000 0.980 17 D CA 0.779 54.778 54.000 -0.001 0.000 0.842 17 D CB -0.582 40.231 40.800 0.022 0.000 0.948 17 D HN 0.229 nan 8.370 nan 0.000 0.472 18 Q N -1.136 118.592 119.800 -0.121 0.000 2.502 18 Q HA -0.150 4.191 4.340 0.001 0.000 0.273 18 Q C -0.710 175.161 176.000 -0.217 0.000 1.127 18 Q CA 0.296 56.032 55.803 -0.112 0.000 0.952 18 Q CB -2.313 26.494 28.738 0.115 0.000 1.333 18 Q HN 0.133 nan 8.270 nan 0.000 0.494 19 S N -0.202 115.292 115.700 -0.344 0.000 2.480 19 S HA 0.717 5.188 4.470 0.001 0.000 0.286 19 S C 0.336 174.661 174.600 -0.458 0.000 1.180 19 S CA -0.001 58.064 58.200 -0.225 0.000 1.075 19 S CB 1.698 64.897 63.200 -0.002 0.000 0.996 19 S HN 0.423 nan 8.310 nan 0.000 0.487 20 G N 1.824 110.448 108.800 -0.293 0.000 2.638 20 G HA2 0.645 4.606 3.960 0.001 0.000 0.302 20 G HA3 0.645 4.606 3.960 0.001 0.000 0.302 20 G C -1.347 173.296 174.900 -0.427 0.000 1.365 20 G CA -0.784 44.105 45.100 -0.352 0.000 0.987 20 G HN 0.664 nan 8.290 nan 0.000 0.495 21 E N 0.176 119.899 120.200 -0.795 0.000 2.392 21 E HA 0.814 5.164 4.350 0.001 0.000 0.269 21 E C -2.016 174.525 176.600 -0.099 0.000 0.924 21 E CA -1.061 55.130 56.400 -0.349 0.000 0.784 21 E CB 2.714 32.223 29.700 -0.318 0.000 1.292 21 E HN 0.352 nan 8.360 nan 0.000 0.447 22 F N 2.390 122.296 119.950 -0.073 0.000 2.581 22 F HA 0.635 5.163 4.527 0.001 0.000 0.311 22 F C -1.777 173.997 175.800 -0.044 0.000 1.113 22 F CA -0.580 57.398 58.000 -0.037 0.000 0.935 22 F CB 2.015 41.040 39.000 0.041 0.000 1.232 22 F HN 0.763 nan 8.300 nan 0.000 0.445 23 M N 4.241 123.435 119.600 -0.676 0.000 2.643 23 M HA 0.561 5.042 4.480 0.001 0.000 0.276 23 M C -2.373 173.440 176.300 -0.813 0.000 1.200 23 M CA -0.661 54.309 55.300 -0.548 0.000 0.863 23 M CB 1.385 33.886 32.600 -0.165 0.000 1.711 23 M HN 0.330 nan 8.290 nan 0.000 0.492 24 F N 1.073 120.514 119.950 -0.848 0.000 2.450 24 F HA 0.697 5.225 4.527 0.001 0.000 0.332 24 F C -0.288 175.367 175.800 -0.242 0.000 1.093 24 F CA 0.188 57.863 58.000 -0.542 0.000 1.003 24 F CB 1.330 39.995 39.000 -0.558 0.000 1.151 24 F HN 0.722 nan 8.300 nan 0.000 0.474 25 D N 3.670 124.083 120.400 0.022 0.000 2.629 25 D HA 0.179 4.820 4.640 0.001 0.000 0.250 25 D C -1.821 174.588 176.300 0.182 0.000 1.126 25 D CA -0.267 53.782 54.000 0.083 0.000 0.852 25 D CB 1.447 42.246 40.800 -0.001 0.000 1.335 25 D HN 0.350 nan 8.370 nan 0.000 0.518 26 F N 3.713 123.704 119.950 0.068 0.000 2.427 26 F HA 0.244 4.772 4.527 0.001 0.000 0.348 26 F C 0.209 176.043 175.800 0.057 0.000 1.125 26 F CA -0.594 57.437 58.000 0.052 0.000 0.989 26 F CB 0.798 39.803 39.000 0.009 0.000 1.165 26 F HN 0.256 nan 8.300 nan 0.000 0.442 27 D N 4.222 124.277 120.400 -0.576 0.000 2.913 27 D HA -0.225 4.416 4.640 0.001 0.000 0.228 27 D C 1.228 177.477 176.300 -0.086 0.000 1.180 27 D CA 1.960 55.734 54.000 -0.376 0.000 0.761 27 D CB -1.217 39.274 40.800 -0.516 0.000 1.085 27 D HN 1.235 nan 8.370 nan 0.000 0.420 28 G N -1.201 107.600 108.800 0.001 0.000 2.184 28 G HA2 -0.213 3.747 3.960 0.001 0.000 0.206 28 G HA3 -0.213 3.747 3.960 0.001 0.000 0.206 28 G C -0.395 174.599 174.900 0.156 0.000 0.995 28 G CA 0.026 45.175 45.100 0.081 0.000 0.651 28 G HN 0.383 nan 8.290 nan 0.000 0.511 29 D N 0.974 121.484 120.400 0.183 0.000 2.256 29 D HA 0.347 4.988 4.640 0.001 0.000 0.240 29 D C 0.268 176.715 176.300 0.245 0.000 1.062 29 D CA -0.348 53.785 54.000 0.222 0.000 0.832 29 D CB 1.524 42.473 40.800 0.249 0.000 1.135 29 D HN 0.416 nan 8.370 nan 0.000 0.484 30 E N 2.434 122.774 120.200 0.234 0.000 2.558 30 E HA -0.051 4.300 4.350 0.001 0.000 0.255 30 E C 0.692 177.492 176.600 0.334 0.000 0.968 30 E CA -0.017 56.522 56.400 0.233 0.000 0.939 30 E CB 0.614 30.454 29.700 0.234 0.000 0.921 30 E HN 0.439 nan 8.360 nan 0.000 0.477 31 I N 5.134 125.881 120.570 0.294 0.000 2.296 31 I HA -0.009 4.162 4.170 0.001 0.000 0.242 31 I C 0.522 177.033 176.117 0.656 0.000 1.087 31 I CA 0.787 62.341 61.300 0.424 0.000 1.393 31 I CB 0.010 38.181 38.000 0.285 0.000 1.093 31 I HN 0.490 nan 8.210 nan 0.000 0.421 32 F N -0.548 119.555 119.950 0.254 0.000 2.741 32 F HA 0.478 5.006 4.527 0.001 0.000 0.311 32 F C -0.764 175.075 175.800 0.064 0.000 1.149 32 F CA -1.211 56.820 58.000 0.053 0.000 0.930 32 F CB 0.785 39.552 39.000 -0.388 0.000 1.312 32 F HN -0.055 nan 8.300 nan 0.000 0.450 33 H N -0.228 118.905 119.070 0.105 0.000 2.797 33 H HA 0.832 5.389 4.556 0.001 0.000 0.362 33 H C -1.729 173.770 175.328 0.286 0.000 1.183 33 H CA -1.254 54.842 56.048 0.080 0.000 1.197 33 H CB 1.597 31.401 29.762 0.070 0.000 1.835 33 H HN 0.652 nan 8.280 nan 0.000 0.567 34 V N 1.616 121.779 119.914 0.414 0.000 2.394 34 V HA 0.030 4.151 4.120 0.001 0.000 0.282 34 V C 0.417 176.697 176.094 0.310 0.000 1.031 34 V CA -0.602 61.878 62.300 0.301 0.000 0.881 34 V CB 1.185 33.195 31.823 0.311 0.000 0.982 34 V HN 0.760 nan 8.190 nan 0.000 0.451 35 D N 5.233 125.758 120.400 0.209 0.000 2.338 35 D HA 0.083 4.723 4.640 0.001 0.000 0.255 35 D C 0.962 177.344 176.300 0.138 0.000 1.237 35 D CA -0.467 53.659 54.000 0.210 0.000 0.883 35 D CB 1.234 42.127 40.800 0.156 0.000 1.087 35 D HN 0.331 nan 8.370 nan 0.000 0.485 36 M N 3.235 122.914 119.600 0.131 0.000 2.159 36 M HA -0.140 4.341 4.480 0.001 0.000 0.263 36 M C 2.068 178.414 176.300 0.077 0.000 1.063 36 M CA 0.965 56.323 55.300 0.096 0.000 1.110 36 M CB -1.348 31.306 32.600 0.090 0.000 1.374 36 M HN 0.499 nan 8.290 nan 0.000 0.411 37 A N -0.428 122.439 122.820 0.079 0.000 1.968 37 A HA -0.106 4.214 4.320 0.001 0.000 0.217 37 A C 2.256 179.872 177.584 0.054 0.000 1.169 37 A CA 1.413 53.489 52.037 0.064 0.000 0.638 37 A CB -0.287 18.752 19.000 0.066 0.000 0.812 37 A HN 0.470 nan 8.150 nan 0.000 0.446 38 K N -0.933 119.501 120.400 0.057 0.000 2.355 38 K HA 0.100 4.421 4.320 0.001 0.000 0.198 38 K C -0.475 176.146 176.600 0.034 0.000 1.039 38 K CA -0.011 56.302 56.287 0.043 0.000 1.075 38 K CB 0.307 32.834 32.500 0.045 0.000 0.870 38 K HN 0.368 nan 8.250 nan 0.000 0.540 39 K N 1.613 122.037 120.400 0.041 0.000 3.077 39 K HA -0.231 4.090 4.320 0.001 0.000 0.264 39 K C -0.865 175.745 176.600 0.017 0.000 1.008 39 K CA 1.203 57.507 56.287 0.029 0.000 0.740 39 K CB -2.026 30.482 32.500 0.013 0.000 1.273 39 K HN 0.512 nan 8.250 nan 0.000 0.477 40 E N -0.553 119.660 120.200 0.022 0.000 2.244 40 E HA 0.422 4.773 4.350 0.001 0.000 0.266 40 E C -0.703 175.880 176.600 -0.029 0.000 0.914 40 E CA -1.096 55.301 56.400 -0.005 0.000 0.794 40 E CB 1.307 31.003 29.700 -0.006 0.000 1.210 40 E HN 0.021 nan 8.360 nan 0.000 0.414 41 T N 1.413 115.911 114.554 -0.093 0.000 2.870 41 T HA 0.207 4.557 4.350 0.001 0.000 0.300 41 T C -0.240 174.210 174.700 -0.416 0.000 0.989 41 T CA -0.359 61.570 62.100 -0.286 0.000 1.139 41 T CB 0.505 69.053 68.868 -0.534 0.000 0.920 41 T HN 0.330 nan 8.240 nan 0.000 0.537 42 V N 4.221 123.847 119.914 -0.481 0.000 2.289 42 V HA 0.232 4.353 4.120 0.001 0.000 0.272 42 V C -0.404 175.505 176.094 -0.309 0.000 1.026 42 V CA -1.329 60.725 62.300 -0.409 0.000 0.807 42 V CB 0.015 31.520 31.823 -0.531 0.000 1.044 42 V HN 0.890 nan 8.190 nan 0.000 0.443 43 W N 3.186 124.519 121.300 0.056 0.000 2.295 43 W HA 0.241 4.902 4.660 0.001 0.000 0.335 43 W C 1.633 178.225 176.519 0.122 0.000 1.351 43 W CA -0.254 57.189 57.345 0.164 0.000 1.273 43 W CB 0.444 29.974 29.460 0.117 0.000 1.214 43 W HN 0.493 nan 8.180 nan 0.000 0.563 44 R N 2.194 122.971 120.500 0.462 0.000 2.090 44 R HA 0.077 4.418 4.340 0.001 0.000 0.228 44 R C 0.065 176.367 176.300 0.003 0.000 1.110 44 R CA 1.330 57.588 56.100 0.263 0.000 0.973 44 R CB -0.234 30.287 30.300 0.367 0.000 0.869 44 R HN 0.533 nan 8.270 nan 0.000 0.440 45 L N 0.969 121.978 121.223 -0.357 0.000 2.322 45 L HA 0.280 4.621 4.340 0.001 0.000 0.281 45 L C 1.085 177.722 176.870 -0.389 0.000 1.014 45 L CA -0.505 53.986 54.840 -0.581 0.000 0.815 45 L CB 1.826 43.199 42.059 -1.143 0.000 1.247 45 L HN 0.276 nan 8.230 nan 0.000 0.421 46 E N 2.455 122.541 120.200 -0.190 0.000 2.097 46 E HA -0.260 4.091 4.350 0.001 0.000 0.196 46 E C 1.478 177.976 176.600 -0.171 0.000 1.000 46 E CA 2.037 58.380 56.400 -0.095 0.000 0.804 46 E CB 0.263 29.918 29.700 -0.075 0.000 0.740 46 E HN 0.771 nan 8.360 nan 0.000 0.454 47 E N -0.008 120.069 120.200 -0.206 0.000 2.209 47 E HA -0.213 4.138 4.350 0.001 0.000 0.196 47 E C 1.833 178.356 176.600 -0.129 0.000 0.993 47 E CA 0.863 57.162 56.400 -0.168 0.000 0.819 47 E CB -0.580 29.149 29.700 0.048 0.000 0.745 47 E HN 0.299 nan 8.360 nan 0.000 0.477 48 F N 2.083 121.929 119.950 -0.173 0.000 2.202 48 F HA 0.004 4.532 4.527 0.002 0.000 0.301 48 F C 2.633 177.858 175.800 -0.957 0.000 1.082 48 F CA 1.104 58.917 58.000 -0.312 0.000 1.313 48 F CB -1.295 37.655 39.000 -0.084 0.000 1.024 48 F HN 0.188 nan 8.300 nan 0.000 0.495 49 G N -0.778 107.405 108.800 -1.028 0.000 2.598 49 G HA2 -0.156 3.805 3.960 0.001 0.000 0.215 49 G HA3 -0.156 3.805 3.960 0.001 0.000 0.215 49 G C 1.887 176.351 174.900 -0.726 0.000 1.131 49 G CA 0.058 44.313 45.100 -1.407 0.000 0.785 49 G HN 0.258 nan 8.290 nan 0.000 0.539 50 R N -0.901 119.172 120.500 -0.712 0.000 2.173 50 R HA 0.134 4.475 4.340 0.001 0.000 0.208 50 R C 0.997 176.866 176.300 -0.718 0.000 1.035 50 R CA 0.393 56.052 56.100 -0.736 0.000 1.004 50 R CB -0.020 29.691 30.300 -0.983 0.000 0.917 50 R HN 0.429 nan 8.270 nan 0.000 0.462 51 F N -0.308 119.490 119.950 -0.253 0.000 2.664 51 F HA 0.435 4.963 4.527 0.001 0.000 0.303 51 F C 0.418 176.076 175.800 -0.236 0.000 1.092 51 F CA -0.466 57.413 58.000 -0.202 0.000 1.305 51 F CB 0.719 39.623 39.000 -0.160 0.000 1.054 51 F HN -0.142 nan 8.300 nan 0.000 0.565 52 A N -1.017 121.658 122.820 -0.242 0.000 2.599 52 A HA 0.731 5.052 4.320 0.001 0.000 0.294 52 A C -0.775 176.669 177.584 -0.233 0.000 1.055 52 A CA -0.567 51.336 52.037 -0.223 0.000 0.683 52 A CB 0.762 19.606 19.000 -0.259 0.000 1.278 52 A HN -0.087 nan 8.150 nan 0.000 0.412 53 S N -0.295 115.435 115.700 0.050 0.000 2.599 53 S HA 0.870 5.341 4.470 0.001 0.000 0.287 53 S C -1.563 173.260 174.600 0.372 0.000 1.105 53 S CA -0.344 58.013 58.200 0.261 0.000 0.899 53 S CB 1.500 64.768 63.200 0.114 0.000 1.100 53 S HN 1.023 nan 8.310 nan 0.000 0.482 54 F N 1.877 121.886 119.950 0.099 0.000 2.539 54 F HA 0.565 5.093 4.527 0.001 0.000 0.318 54 F C -0.563 175.178 175.800 -0.100 0.000 1.135 54 F CA -0.782 57.137 58.000 -0.135 0.000 0.915 54 F CB 1.556 40.200 39.000 -0.594 0.000 1.176 54 F HN 0.494 nan 8.300 nan 0.000 0.440 55 E N 3.606 123.433 120.200 -0.622 0.000 2.109 55 E HA 0.593 4.944 4.350 0.001 0.000 0.278 55 E C -0.094 175.946 176.600 -0.933 0.000 0.954 55 E CA 0.006 56.084 56.400 -0.537 0.000 0.779 55 E CB 1.588 31.094 29.700 -0.324 0.000 1.093 55 E HN 0.651 nan 8.360 nan 0.000 0.401 56 A N 3.951 126.427 122.820 -0.573 0.000 2.308 56 A HA 0.006 4.327 4.320 0.001 0.000 0.217 56 A C 1.463 178.878 177.584 -0.281 0.000 1.216 56 A CA 0.189 51.958 52.037 -0.446 0.000 0.864 56 A CB -0.015 18.935 19.000 -0.083 0.000 0.902 56 A HN 0.637 nan 8.150 nan 0.000 0.499 57 Q N 0.178 119.831 119.800 -0.246 0.000 2.014 57 Q HA -0.145 4.196 4.340 0.001 0.000 0.207 57 Q C 2.161 178.076 176.000 -0.143 0.000 0.993 57 Q CA 2.271 57.981 55.803 -0.154 0.000 0.850 57 Q CB -0.875 27.789 28.738 -0.123 0.000 0.916 57 Q HN 0.593 nan 8.270 nan 0.000 0.417 58 G N 0.290 108.997 108.800 -0.154 0.000 2.513 58 G HA2 -0.316 3.645 3.960 0.001 0.000 0.219 58 G HA3 -0.316 3.645 3.960 0.001 0.000 0.219 58 G C 1.492 176.325 174.900 -0.111 0.000 1.160 58 G CA 1.332 46.379 45.100 -0.088 0.000 0.767 58 G HN 0.481 nan 8.290 nan 0.000 0.571 59 A N 0.496 123.174 122.820 -0.236 0.000 1.883 59 A HA 0.029 4.350 4.320 0.001 0.000 0.217 59 A C 2.377 179.797 177.584 -0.274 0.000 1.186 59 A CA 1.620 53.328 52.037 -0.548 0.000 0.624 59 A CB -0.443 17.971 19.000 -0.977 0.000 0.822 59 A HN 0.285 nan 8.150 nan 0.000 0.444 60 L N -0.554 120.572 121.223 -0.161 0.000 2.079 60 L HA -0.162 4.178 4.340 0.001 0.000 0.210 60 L C 2.932 179.776 176.870 -0.043 0.000 1.081 60 L CA 2.044 56.842 54.840 -0.071 0.000 0.752 60 L CB -1.676 40.352 42.059 -0.051 0.000 0.896 60 L HN 0.458 nan 8.230 nan 0.000 0.433 61 A N -0.632 122.159 122.820 -0.049 0.000 2.014 61 A HA -0.144 4.177 4.320 0.001 0.000 0.218 61 A C 2.079 179.658 177.584 -0.007 0.000 1.163 61 A CA 1.148 53.169 52.037 -0.026 0.000 0.652 61 A CB -0.427 18.558 19.000 -0.025 0.000 0.808 61 A HN 0.414 nan 8.150 nan 0.000 0.449 62 N N 0.552 119.257 118.700 0.009 0.000 2.084 62 N HA -0.120 4.621 4.740 0.001 0.000 0.190 62 N C 1.430 176.973 175.510 0.056 0.000 1.030 62 N CA 1.297 54.381 53.050 0.057 0.000 0.849 62 N CB -0.392 38.177 38.487 0.137 0.000 1.012 62 N HN 0.328 nan 8.380 nan 0.000 0.423 63 I N 1.214 121.820 120.570 0.062 0.000 2.248 63 I HA -0.192 3.979 4.170 0.001 0.000 0.248 63 I C 2.078 178.173 176.117 -0.038 0.000 1.107 63 I CA 0.682 62.022 61.300 0.065 0.000 1.373 63 I CB -1.527 36.531 38.000 0.097 0.000 1.055 63 I HN 0.055 nan 8.210 nan 0.000 0.418 64 A N -0.153 122.638 122.820 -0.048 0.000 2.016 64 A HA -0.049 4.272 4.320 0.001 0.000 0.217 64 A C 2.508 180.031 177.584 -0.101 0.000 1.162 64 A CA 1.079 53.057 52.037 -0.097 0.000 0.662 64 A CB -0.602 18.364 19.000 -0.056 0.000 0.812 64 A HN 0.239 nan 8.150 nan 0.000 0.450 65 V N 0.497 120.379 119.914 -0.054 0.000 2.379 65 V HA -0.184 3.937 4.120 0.001 0.000 0.245 65 V C 2.077 178.144 176.094 -0.045 0.000 1.044 65 V CA 2.054 64.331 62.300 -0.038 0.000 1.036 65 V CB -0.734 31.087 31.823 -0.003 0.000 0.664 65 V HN 0.456 nan 8.190 nan 0.000 0.453 66 D N 0.221 120.605 120.400 -0.026 0.000 2.133 66 D HA -0.215 4.426 4.640 0.001 0.000 0.195 66 D C 2.116 178.373 176.300 -0.073 0.000 0.997 66 D CA 1.605 55.609 54.000 0.006 0.000 0.840 66 D CB -0.211 40.642 40.800 0.088 0.000 0.947 66 D HN 0.433 nan 8.370 nan 0.000 0.452 67 K N 0.689 120.911 120.400 -0.295 0.000 2.025 67 K HA -0.098 4.223 4.320 0.001 0.000 0.207 67 K C 2.085 178.550 176.600 -0.226 0.000 1.049 67 K CA 1.301 57.275 56.287 -0.521 0.000 0.933 67 K CB -0.103 31.817 32.500 -0.967 0.000 0.714 67 K HN 0.020 nan 8.250 nan 0.000 0.438 68 A N 1.987 124.711 122.820 -0.160 0.000 1.873 68 A HA -0.253 4.068 4.320 0.001 0.000 0.218 68 A C 1.859 179.409 177.584 -0.056 0.000 1.193 68 A CA 2.074 54.059 52.037 -0.087 0.000 0.629 68 A CB -0.902 18.060 19.000 -0.064 0.000 0.826 68 A HN 0.455 nan 8.150 nan 0.000 0.447 69 N N -0.174 118.500 118.700 -0.044 0.000 2.036 69 N HA -0.179 4.562 4.740 0.001 0.000 0.195 69 N C 1.605 177.107 175.510 -0.014 0.000 1.037 69 N CA 1.638 54.675 53.050 -0.022 0.000 0.855 69 N CB -0.776 37.708 38.487 -0.005 0.000 1.033 69 N HN 0.419 nan 8.380 nan 0.000 0.423 70 L N 1.838 123.063 121.223 0.004 0.000 1.971 70 L HA -0.195 4.146 4.340 0.001 0.000 0.215 70 L C 2.057 178.930 176.870 0.006 0.000 1.072 70 L CA 1.841 56.703 54.840 0.037 0.000 0.758 70 L CB -1.123 41.012 42.059 0.126 0.000 0.889 70 L HN 0.086 nan 8.230 nan 0.000 0.433 71 E N -0.368 119.829 120.200 -0.005 0.000 2.113 71 E HA -0.293 4.058 4.350 0.001 0.000 0.210 71 E C 2.074 178.649 176.600 -0.040 0.000 1.040 71 E CA 2.740 59.134 56.400 -0.011 0.000 0.847 71 E CB -0.391 29.299 29.700 -0.018 0.000 0.755 71 E HN 0.647 nan 8.360 nan 0.000 0.459 72 I N -0.805 119.739 120.570 -0.044 0.000 2.500 72 I HA -0.188 3.983 4.170 0.001 0.000 0.252 72 I C 2.141 178.209 176.117 -0.083 0.000 1.142 72 I CA 0.528 61.792 61.300 -0.059 0.000 1.451 72 I CB -0.044 37.931 38.000 -0.041 0.000 1.093 72 I HN 0.187 nan 8.210 nan 0.000 0.430 73 M N 0.408 119.969 119.600 -0.065 0.000 2.156 73 M HA -0.128 4.353 4.480 0.001 0.000 0.264 73 M C 2.310 178.537 176.300 -0.122 0.000 1.067 73 M CA 1.923 57.179 55.300 -0.074 0.000 1.131 73 M CB -0.666 31.909 32.600 -0.041 0.000 1.368 73 M HN 0.119 nan 8.290 nan 0.000 0.416 74 T N 0.186 114.665 114.554 -0.125 0.000 2.649 74 T HA -0.285 4.066 4.350 0.001 0.000 0.268 74 T C 1.874 176.284 174.700 -0.484 0.000 1.036 74 T CA 2.056 64.036 62.100 -0.200 0.000 1.157 74 T CB -0.337 68.457 68.868 -0.123 0.000 0.861 74 T HN 0.435 nan 8.240 nan 0.000 0.445 75 K N 0.571 120.652 120.400 -0.531 0.000 2.044 75 K HA 0.023 4.344 4.320 0.001 0.000 0.204 75 K C 2.607 178.973 176.600 -0.389 0.000 1.049 75 K CA 0.681 56.520 56.287 -0.746 0.000 0.945 75 K CB -0.118 32.143 32.500 -0.399 0.000 0.724 75 K HN 0.127 nan 8.250 nan 0.000 0.440 76 R N 0.826 121.197 120.500 -0.215 0.000 2.139 76 R HA -0.119 4.222 4.340 0.001 0.000 0.243 76 R C 1.821 178.056 176.300 -0.109 0.000 1.145 76 R CA 2.020 58.046 56.100 -0.122 0.000 0.976 76 R CB -0.298 29.952 30.300 -0.084 0.000 0.866 76 R HN 0.261 nan 8.270 nan 0.000 0.449 77 S N -0.216 115.402 115.700 -0.135 0.000 2.660 77 S HA 0.010 4.481 4.470 0.001 0.000 0.223 77 S C -0.016 174.544 174.600 -0.066 0.000 0.963 77 S CA 0.418 58.566 58.200 -0.086 0.000 0.932 77 S CB -0.526 62.630 63.200 -0.075 0.000 0.775 77 S HN 0.553 nan 8.310 nan 0.000 0.531 78 N N 0.686 119.329 118.700 -0.095 0.000 2.727 78 N HA -0.226 4.515 4.740 0.001 0.000 0.249 78 N C -1.070 174.541 175.510 0.169 0.000 1.048 78 N CA 0.680 53.757 53.050 0.045 0.000 0.714 78 N CB -2.219 36.314 38.487 0.076 0.000 0.959 78 N HN 0.590 nan 8.380 nan 0.000 0.544 79 Y N -3.661 116.635 120.300 -0.007 0.000 3.125 79 Y HA -0.266 4.285 4.550 0.002 0.000 0.200 79 Y C 0.199 176.091 175.900 -0.013 0.000 1.373 79 Y CA 0.782 58.876 58.100 -0.010 0.000 1.180 79 Y CB -2.536 35.917 38.460 -0.012 0.000 1.381 79 Y HN 0.142 nan 8.280 nan 0.000 0.501 80 T N 3.294 117.878 114.554 0.049 0.000 2.727 80 T HA 0.301 4.652 4.350 0.001 0.000 0.295 80 T C -1.187 173.527 174.700 0.022 0.000 0.915 80 T CA -1.036 61.083 62.100 0.031 0.000 1.066 80 T CB 0.786 69.659 68.868 0.007 0.000 0.891 80 T HN 0.185 nan 8.240 nan 0.000 0.516 81 P HA 0.298 nan 4.420 nan 0.000 0.272 81 P C -0.024 177.276 177.300 0.000 0.000 1.240 81 P CA -0.707 62.393 63.100 0.001 0.000 0.791 81 P CB 0.954 32.643 31.700 -0.018 0.000 0.978 82 I N 0.372 120.941 120.570 -0.003 0.000 2.575 82 I HA 0.046 4.217 4.170 0.001 0.000 0.285 82 I C 0.027 176.157 176.117 0.022 0.000 1.085 82 I CA -0.154 61.155 61.300 0.014 0.000 1.403 82 I CB 0.729 38.742 38.000 0.023 0.000 1.409 82 I HN 0.255 nan 8.210 nan 0.000 0.557 83 T N 7.113 121.688 114.554 0.035 0.000 2.776 83 T HA 0.134 4.485 4.350 0.001 0.000 0.292 83 T C 0.100 174.849 174.700 0.082 0.000 0.921 83 T CA -0.433 61.695 62.100 0.046 0.000 1.038 83 T CB -0.676 68.215 68.868 0.039 0.000 0.910 83 T HN 0.505 nan 8.240 nan 0.000 0.536 84 N N 2.551 121.313 118.700 0.102 0.000 2.225 84 N HA -0.011 4.730 4.740 0.001 0.000 0.257 84 N C -0.491 175.134 175.510 0.192 0.000 1.252 84 N CA 0.382 53.542 53.050 0.184 0.000 0.833 84 N CB 0.525 39.117 38.487 0.174 0.000 1.068 84 N HN 0.280 nan 8.380 nan 0.000 0.468 85 V N 4.547 124.621 119.914 0.267 0.000 2.482 85 V HA 0.312 4.433 4.120 0.001 0.000 0.295 85 V C -2.221 173.962 176.094 0.148 0.000 1.026 85 V CA -1.643 60.763 62.300 0.177 0.000 0.856 85 V CB 2.130 34.022 31.823 0.115 0.000 1.001 85 V HN 0.517 nan 8.190 nan 0.000 0.424 86 P HA 0.327 nan 4.420 nan 0.000 0.275 86 P C -2.704 174.517 177.300 -0.131 0.000 1.228 86 P CA -1.548 61.516 63.100 -0.060 0.000 0.786 86 P CB 0.205 31.912 31.700 0.012 0.000 0.927 87 P HA 0.267 nan 4.420 nan 0.000 0.286 87 P C -0.614 176.604 177.300 -0.136 0.000 1.261 87 P CA -0.377 62.614 63.100 -0.182 0.000 0.821 87 P CB 0.887 32.297 31.700 -0.484 0.000 1.013 88 E N 0.443 120.598 120.200 -0.075 0.000 2.313 88 E HA 0.364 4.715 4.350 0.001 0.000 0.276 88 E C -0.528 176.017 176.600 -0.092 0.000 1.031 88 E CA -0.602 55.768 56.400 -0.049 0.000 0.857 88 E CB 0.795 30.505 29.700 0.017 0.000 1.040 88 E HN 0.162 nan 8.360 nan 0.000 0.408 89 V N 2.263 122.142 119.914 -0.057 0.000 2.735 89 V HA 0.530 4.651 4.120 0.001 0.000 0.310 89 V C -0.294 175.831 176.094 0.050 0.000 1.061 89 V CA -0.794 61.468 62.300 -0.064 0.000 0.913 89 V CB 2.061 33.804 31.823 -0.132 0.000 1.005 89 V HN 0.882 nan 8.190 nan 0.000 0.428 90 T N 0.426 115.054 114.554 0.123 0.000 2.952 90 T HA 0.741 5.092 4.350 0.001 0.000 0.305 90 T C -1.065 173.743 174.700 0.179 0.000 1.064 90 T CA -0.712 61.495 62.100 0.178 0.000 1.008 90 T CB 1.660 70.676 68.868 0.247 0.000 1.078 90 T HN 0.336 nan 8.240 nan 0.000 0.459 91 V N 3.888 123.911 119.914 0.182 0.000 2.384 91 V HA 0.641 4.762 4.120 0.001 0.000 0.287 91 V C -0.412 175.785 176.094 0.171 0.000 1.020 91 V CA -0.630 61.782 62.300 0.186 0.000 0.850 91 V CB 0.966 32.926 31.823 0.228 0.000 0.987 91 V HN 0.851 nan 8.190 nan 0.000 0.436 92 L N 3.399 124.676 121.223 0.090 0.000 2.327 92 L HA 0.727 5.068 4.340 0.001 0.000 0.258 92 L C 0.402 177.225 176.870 -0.079 0.000 1.024 92 L CA -0.504 54.374 54.840 0.063 0.000 0.825 92 L CB 2.838 44.966 42.059 0.115 0.000 1.386 92 L HN 0.749 nan 8.230 nan 0.000 0.417 93 T N -2.644 111.881 114.554 -0.048 0.000 2.897 93 T HA 0.198 4.549 4.350 0.001 0.000 0.278 93 T C 0.550 175.265 174.700 0.025 0.000 0.981 93 T CA -0.155 61.909 62.100 -0.060 0.000 0.973 93 T CB 1.296 70.181 68.868 0.029 0.000 1.092 93 T HN 0.659 nan 8.240 nan 0.000 0.543 94 N N 0.294 119.003 118.700 0.015 0.000 2.135 94 N HA 0.024 4.765 4.740 0.001 0.000 0.186 94 N C 0.390 175.903 175.510 0.006 0.000 1.027 94 N CA 1.121 54.172 53.050 0.001 0.000 0.849 94 N CB 0.171 38.633 38.487 -0.042 0.000 1.002 94 N HN 0.840 nan 8.380 nan 0.000 0.425 95 S N -1.187 114.519 115.700 0.009 0.000 2.595 95 S HA 0.529 5.000 4.470 0.001 0.000 0.281 95 S C -2.942 171.694 174.600 0.061 0.000 1.117 95 S CA -1.551 56.663 58.200 0.023 0.000 0.873 95 S CB 1.670 64.868 63.200 -0.004 0.000 1.108 95 S HN -0.036 nan 8.310 nan 0.000 0.477 96 P HA -0.016 nan 4.420 nan 0.000 0.252 96 P C -0.043 177.335 177.300 0.130 0.000 1.147 96 P CA 0.205 63.370 63.100 0.108 0.000 0.779 96 P CB -0.454 31.293 31.700 0.079 0.000 0.733 97 V N 4.537 124.584 119.914 0.221 0.000 2.452 97 V HA -0.067 4.054 4.120 0.001 0.000 0.286 97 V C 1.098 177.317 176.094 0.207 0.000 0.995 97 V CA 0.551 63.016 62.300 0.274 0.000 1.116 97 V CB -0.729 31.424 31.823 0.550 0.000 0.954 97 V HN 0.425 nan 8.190 nan 0.000 0.473 98 E N 4.742 124.989 120.200 0.079 0.000 2.133 98 E HA 0.393 4.744 4.350 0.001 0.000 0.274 98 E C -0.260 176.310 176.600 -0.051 0.000 0.930 98 E CA -0.771 55.643 56.400 0.024 0.000 0.770 98 E CB 1.973 31.667 29.700 -0.010 0.000 1.104 98 E HN 0.589 nan 8.360 nan 0.000 0.403 99 L N 3.416 124.576 121.223 -0.105 0.000 2.667 99 L HA -0.110 4.231 4.340 0.001 0.000 0.278 99 L C 1.514 178.307 176.870 -0.128 0.000 1.217 99 L CA 0.676 55.396 54.840 -0.200 0.000 0.935 99 L CB -0.346 41.574 42.059 -0.233 0.000 1.193 99 L HN 0.713 nan 8.230 nan 0.000 0.493 100 R N 0.834 121.258 120.500 -0.126 0.000 3.892 100 R HA -0.153 4.188 4.340 0.001 0.000 0.441 100 R C -0.430 175.809 176.300 -0.103 0.000 1.052 100 R CA 1.110 57.152 56.100 -0.098 0.000 1.190 100 R CB -0.692 29.561 30.300 -0.078 0.000 1.808 100 R HN 0.765 nan 8.270 nan 0.000 0.538 101 E N 0.904 121.029 120.200 -0.126 0.000 2.165 101 E HA 0.316 4.666 4.350 0.001 0.000 0.266 101 E C -2.499 173.982 176.600 -0.197 0.000 0.889 101 E CA -2.197 54.125 56.400 -0.129 0.000 0.756 101 E CB 1.641 31.285 29.700 -0.094 0.000 1.131 101 E HN -0.006 nan 8.360 nan 0.000 0.411 102 P HA -0.117 nan 4.420 nan 0.000 0.261 102 P C -0.699 176.412 177.300 -0.314 0.000 1.165 102 P CA 0.596 63.539 63.100 -0.262 0.000 0.759 102 P CB 0.416 32.013 31.700 -0.171 0.000 0.772 103 N N 1.631 120.024 118.700 -0.511 0.000 2.831 103 N HA 0.553 5.294 4.740 0.001 0.000 0.276 103 N C -1.728 173.579 175.510 -0.338 0.000 1.416 103 N CA -0.567 52.218 53.050 -0.442 0.000 0.799 103 N CB 1.874 40.042 38.487 -0.531 0.000 1.554 103 N HN -0.051 nan 8.380 nan 0.000 0.541 104 V N 1.283 121.137 119.914 -0.100 0.000 2.735 104 V HA 0.543 4.664 4.120 0.001 0.000 0.310 104 V C -0.241 175.896 176.094 0.073 0.000 1.061 104 V CA -0.763 61.547 62.300 0.016 0.000 0.913 104 V CB 2.018 33.805 31.823 -0.060 0.000 1.005 104 V HN 0.459 nan 8.190 nan 0.000 0.428 105 L N 4.379 125.540 121.223 -0.104 0.000 2.309 105 L HA 0.607 4.947 4.340 0.001 0.000 0.282 105 L C -0.780 176.105 176.870 0.025 0.000 1.036 105 L CA -0.380 54.275 54.840 -0.307 0.000 0.806 105 L CB 1.623 43.164 42.059 -0.863 0.000 1.220 105 L HN 0.494 nan 8.230 nan 0.000 0.429 106 I N 2.536 123.225 120.570 0.198 0.000 2.362 106 I HA 0.200 4.371 4.170 0.001 0.000 0.289 106 I C -0.410 175.958 176.117 0.418 0.000 0.994 106 I CA -0.314 61.235 61.300 0.416 0.000 1.158 106 I CB 1.806 40.071 38.000 0.440 0.000 1.315 106 I HN 0.522 nan 8.210 nan 0.000 0.451 107 c N 7.675 126.528 118.600 0.423 0.000 2.176 107 c HA 0.359 4.930 4.570 0.001 0.000 0.329 107 c C 0.024 174.175 174.090 0.103 0.000 1.113 107 c CA -0.677 55.734 56.329 0.137 0.000 1.562 107 c CB -1.150 41.182 42.510 -0.296 0.000 2.040 107 c HN 0.607 nan 8.230 nan 0.000 0.460 108 F N 7.503 127.431 119.950 -0.036 0.000 2.466 108 F HA 0.535 5.063 4.527 0.001 0.000 0.363 108 F C -0.003 175.677 175.800 -0.199 0.000 1.109 108 F CA -0.649 57.226 58.000 -0.209 0.000 1.161 108 F CB 0.235 39.178 39.000 -0.095 0.000 1.117 108 F HN 0.465 nan 8.300 nan 0.000 0.539 109 I N 5.826 126.002 120.570 -0.656 0.000 2.339 109 I HA 0.334 4.505 4.170 0.001 0.000 0.290 109 I C -0.746 175.046 176.117 -0.541 0.000 0.994 109 I CA -0.538 60.455 61.300 -0.511 0.000 1.191 109 I CB 1.388 39.172 38.000 -0.360 0.000 1.343 109 I HN 0.442 nan 8.210 nan 0.000 0.458 110 D N 5.184 125.351 120.400 -0.388 0.000 2.661 110 D HA 0.345 4.986 4.640 0.001 0.000 0.228 110 D C -0.912 175.387 176.300 -0.002 0.000 1.183 110 D CA -0.666 53.110 54.000 -0.374 0.000 0.844 110 D CB 1.552 41.960 40.800 -0.653 0.000 1.555 110 D HN 0.427 nan 8.370 nan 0.000 0.453 111 K N 1.319 121.664 120.400 -0.092 0.000 3.244 111 K HA -0.179 4.142 4.320 0.001 0.000 0.270 111 K C -0.947 175.670 176.600 0.027 0.000 1.016 111 K CA 0.708 56.958 56.287 -0.061 0.000 0.754 111 K CB -1.860 30.629 32.500 -0.019 0.000 1.326 111 K HN 0.389 nan 8.250 nan 0.000 0.465 112 F N -2.971 116.922 119.950 -0.094 0.000 2.599 112 F HA 0.753 5.281 4.527 0.002 0.000 0.311 112 F C -0.059 175.779 175.800 0.063 0.000 1.076 112 F CA -0.942 56.986 58.000 -0.120 0.000 0.937 112 F CB 2.155 40.925 39.000 -0.384 0.000 1.282 112 F HN -0.140 nan 8.300 nan 0.000 0.460 113 T N 0.705 115.413 114.554 0.257 0.000 2.858 113 T HA 0.667 5.018 4.350 0.001 0.000 0.285 113 T C -3.044 171.882 174.700 0.377 0.000 1.052 113 T CA -2.032 60.224 62.100 0.260 0.000 1.009 113 T CB 1.402 70.378 68.868 0.180 0.000 1.241 113 T HN 0.609 nan 8.240 nan 0.000 0.542 114 P HA -0.121 nan 4.420 nan 0.000 0.246 114 P C -2.649 174.548 177.300 -0.172 0.000 1.053 114 P CA -0.143 62.967 63.100 0.017 0.000 0.754 114 P CB -0.272 31.581 31.700 0.255 0.000 0.614 115 P HA 0.067 nan 4.420 nan 0.000 0.235 115 P C -0.576 176.000 177.300 -1.206 0.000 1.765 115 P CA 0.556 62.803 63.100 -1.423 0.000 1.034 115 P CB 0.188 30.273 31.700 -2.692 0.000 1.984 116 V N 2.882 122.527 119.914 -0.448 0.000 2.567 116 V HA 0.362 4.483 4.120 0.001 0.000 0.298 116 V C 0.039 175.969 176.094 -0.273 0.000 1.047 116 V CA -0.769 61.339 62.300 -0.321 0.000 0.880 116 V CB 2.605 34.165 31.823 -0.439 0.000 1.009 116 V HN 0.230 nan 8.190 nan 0.000 0.429 117 V N 1.464 121.329 119.914 -0.082 0.000 2.971 117 V HA 0.705 4.826 4.120 0.001 0.000 0.309 117 V C -0.788 175.195 176.094 -0.185 0.000 1.130 117 V CA -0.783 61.385 62.300 -0.219 0.000 0.964 117 V CB 2.408 34.056 31.823 -0.291 0.000 1.029 117 V HN 0.711 nan 8.190 nan 0.000 0.427 118 N N 1.612 120.161 118.700 -0.252 0.000 2.417 118 N HA 0.647 5.387 4.740 0.001 0.000 0.274 118 N C -1.561 173.779 175.510 -0.282 0.000 0.987 118 N CA -0.105 52.821 53.050 -0.207 0.000 0.912 118 N CB 1.961 40.342 38.487 -0.177 0.000 1.177 118 N HN 0.683 nan 8.380 nan 0.000 0.490 119 V N 2.629 122.346 119.914 -0.328 0.000 2.483 119 V HA 0.455 4.576 4.120 0.001 0.000 0.297 119 V C -0.261 175.572 176.094 -0.436 0.000 1.027 119 V CA -0.641 61.326 62.300 -0.556 0.000 0.855 119 V CB 1.692 32.809 31.823 -1.176 0.000 0.995 119 V HN 0.762 nan 8.190 nan 0.000 0.424 120 T N 0.378 114.699 114.554 -0.388 0.000 2.848 120 T HA 0.605 4.956 4.350 0.001 0.000 0.285 120 T C -1.005 173.552 174.700 -0.239 0.000 0.995 120 T CA -0.613 61.360 62.100 -0.210 0.000 0.970 120 T CB 1.157 69.969 68.868 -0.094 0.000 0.976 120 T HN 0.439 nan 8.240 nan 0.000 0.441 121 W N 2.139 123.425 121.300 -0.023 0.000 2.315 121 W HA 0.642 5.303 4.660 0.001 0.000 0.316 121 W C -0.269 176.280 176.519 0.050 0.000 1.211 121 W CA -0.952 56.405 57.345 0.021 0.000 1.201 121 W CB 0.907 30.395 29.460 0.045 0.000 1.184 121 W HN 0.455 nan 8.180 nan 0.000 0.544 122 L N 3.608 125.036 121.223 0.343 0.000 2.386 122 L HA 0.579 4.920 4.340 0.001 0.000 0.271 122 L C -0.163 176.840 176.870 0.221 0.000 0.993 122 L CA -1.250 53.719 54.840 0.215 0.000 0.819 122 L CB 2.111 44.243 42.059 0.123 0.000 1.294 122 L HN 0.357 nan 8.230 nan 0.000 0.414 123 R N 3.466 124.022 120.500 0.094 0.000 2.422 123 R HA 0.302 4.643 4.340 0.001 0.000 0.307 123 R C -0.186 176.049 176.300 -0.109 0.000 1.004 123 R CA -0.277 55.755 56.100 -0.113 0.000 0.882 123 R CB 0.558 30.834 30.300 -0.040 0.000 1.164 123 R HN 0.785 nan 8.270 nan 0.000 0.489 124 N N 2.563 121.177 118.700 -0.142 0.000 2.857 124 N HA -0.245 4.495 4.740 0.001 0.000 0.242 124 N C 0.615 176.119 175.510 -0.011 0.000 0.983 124 N CA 2.000 55.011 53.050 -0.065 0.000 0.934 124 N CB -0.811 37.636 38.487 -0.066 0.000 1.115 124 N HN 0.937 nan 8.380 nan 0.000 0.593 125 G N -0.901 107.903 108.800 0.007 0.000 3.709 125 G HA2 -0.172 3.789 3.960 0.001 0.000 0.196 125 G HA3 -0.172 3.789 3.960 0.001 0.000 0.196 125 G C -0.258 174.659 174.900 0.028 0.000 1.177 125 G CA 0.031 45.143 45.100 0.020 0.000 0.906 125 G HN 0.302 nan 8.290 nan 0.000 0.416 126 K N 2.244 122.660 120.400 0.026 0.000 2.401 126 K HA 0.423 4.744 4.320 0.001 0.000 0.278 126 K C -2.485 174.153 176.600 0.064 0.000 1.018 126 K CA -1.283 55.027 56.287 0.038 0.000 0.981 126 K CB 0.963 33.483 32.500 0.033 0.000 0.933 126 K HN 0.094 nan 8.250 nan 0.000 0.477 127 P HA -0.046 nan 4.420 nan 0.000 0.267 127 P C -0.956 176.411 177.300 0.112 0.000 1.205 127 P CA -0.297 62.860 63.100 0.095 0.000 0.765 127 P CB 0.531 32.272 31.700 0.068 0.000 0.828 128 V N 0.982 120.994 119.914 0.162 0.000 2.313 128 V HA 0.320 4.440 4.120 0.001 0.000 0.278 128 V C 0.983 177.168 176.094 0.152 0.000 1.017 128 V CA -0.283 62.105 62.300 0.146 0.000 0.823 128 V CB 0.448 32.363 31.823 0.152 0.000 1.010 128 V HN 0.580 nan 8.190 nan 0.000 0.443 129 T N 0.764 115.388 114.554 0.116 0.000 3.067 129 T HA 0.031 4.382 4.350 0.001 0.000 0.257 129 T C 0.935 175.691 174.700 0.093 0.000 1.105 129 T CA 0.722 62.892 62.100 0.115 0.000 1.104 129 T CB -0.451 68.472 68.868 0.092 0.000 0.925 129 T HN 0.918 nan 8.240 nan 0.000 0.498 130 T N -0.132 114.466 114.554 0.073 0.000 2.851 130 T HA 0.509 4.860 4.350 0.001 0.000 0.298 130 T C 1.503 176.226 174.700 0.039 0.000 0.977 130 T CA 0.049 62.181 62.100 0.054 0.000 1.126 130 T CB 0.876 69.771 68.868 0.045 0.000 0.916 130 T HN 0.701 nan 8.240 nan 0.000 0.529 131 G N 1.743 110.564 108.800 0.035 0.000 2.179 131 G HA2 -0.255 3.706 3.960 0.001 0.000 0.260 131 G HA3 -0.255 3.706 3.960 0.001 0.000 0.260 131 G C 0.193 175.109 174.900 0.027 0.000 0.977 131 G CA 0.007 45.118 45.100 0.019 0.000 0.641 131 G HN 1.793 nan 8.290 nan 0.000 0.533 132 V N -0.506 119.445 119.914 0.061 0.000 3.051 132 V HA 0.839 4.960 4.120 0.001 0.000 0.306 132 V C 0.487 176.670 176.094 0.147 0.000 1.083 132 V CA 0.331 62.701 62.300 0.117 0.000 1.104 132 V CB 1.442 33.398 31.823 0.220 0.000 1.027 132 V HN 1.852 nan 8.190 nan 0.000 0.483 133 S N 1.582 117.408 115.700 0.210 0.000 2.615 133 S HA 0.813 5.284 4.470 0.001 0.000 0.269 133 S C -1.081 173.600 174.600 0.136 0.000 1.161 133 S CA -0.452 57.862 58.200 0.189 0.000 0.817 133 S CB 2.207 65.529 63.200 0.203 0.000 1.131 133 S HN 1.288 nan 8.310 nan 0.000 0.467 134 E N -0.424 119.784 120.200 0.013 0.000 2.430 134 E HA 0.626 4.976 4.350 0.001 0.000 0.279 134 E C -0.984 175.542 176.600 -0.124 0.000 1.003 134 E CA -1.183 55.052 56.400 -0.275 0.000 0.801 134 E CB 1.354 30.642 29.700 -0.687 0.000 1.313 134 E HN 0.783 nan 8.360 nan 0.000 0.459 135 T N -1.576 112.884 114.554 -0.158 0.000 2.927 135 T HA 0.565 4.916 4.350 0.001 0.000 0.281 135 T C 0.927 175.493 174.700 -0.224 0.000 0.998 135 T CA -0.341 61.734 62.100 -0.041 0.000 1.019 135 T CB 1.156 70.111 68.868 0.145 0.000 1.061 135 T HN 0.679 nan 8.240 nan 0.000 0.518 136 V N -0.885 118.898 119.914 -0.218 0.000 3.799 136 V HA 0.492 4.613 4.120 0.001 0.000 0.273 136 V C 0.021 175.953 176.094 -0.269 0.000 0.973 136 V CA -0.971 61.125 62.300 -0.341 0.000 0.979 136 V CB -0.574 31.053 31.823 -0.326 0.000 1.242 136 V HN 0.760 nan 8.190 nan 0.000 0.426 137 F N 1.918 121.919 119.950 0.084 0.000 2.390 137 F HA 0.613 5.141 4.527 0.001 0.000 0.361 137 F C 0.267 176.225 175.800 0.263 0.000 1.124 137 F CA -0.391 57.699 58.000 0.150 0.000 1.149 137 F CB 0.252 39.269 39.000 0.028 0.000 1.160 137 F HN 0.295 nan 8.300 nan 0.000 0.501 138 L N 5.100 126.531 121.223 0.346 0.000 2.375 138 L HA 0.613 4.954 4.340 0.001 0.000 0.268 138 L C -2.294 174.666 176.870 0.151 0.000 1.058 138 L CA -2.325 52.656 54.840 0.236 0.000 0.803 138 L CB 0.752 42.935 42.059 0.207 0.000 1.212 138 L HN 0.279 nan 8.230 nan 0.000 0.451 139 P HA 0.358 nan 4.420 nan 0.000 0.281 139 P C -1.214 175.990 177.300 -0.160 0.000 1.249 139 P CA -0.549 62.461 63.100 -0.150 0.000 0.810 139 P CB 1.402 33.037 31.700 -0.109 0.000 1.008 140 R N 0.410 120.747 120.500 -0.270 0.000 2.854 140 R HA 0.185 4.526 4.340 0.001 0.000 0.271 140 R C 1.177 177.317 176.300 -0.268 0.000 0.996 140 R CA -0.583 55.385 56.100 -0.221 0.000 0.961 140 R CB 1.216 31.373 30.300 -0.240 0.000 1.182 140 R HN 0.397 nan 8.270 nan 0.000 0.479 141 E N 1.251 121.310 120.200 -0.235 0.000 2.153 141 E HA -0.210 4.141 4.350 0.001 0.000 0.194 141 E C 0.701 176.982 176.600 -0.531 0.000 0.988 141 E CA 2.240 58.457 56.400 -0.305 0.000 0.811 141 E CB 0.031 29.617 29.700 -0.190 0.000 0.746 141 E HN 0.640 nan 8.360 nan 0.000 0.466 142 D N -1.499 118.657 120.400 -0.407 0.000 2.363 142 D HA -0.161 4.480 4.640 0.001 0.000 0.220 142 D C 0.090 176.139 176.300 -0.417 0.000 0.994 142 D CA 0.916 54.683 54.000 -0.388 0.000 0.890 142 D CB -0.129 40.555 40.800 -0.193 0.000 0.906 142 D HN 0.332 nan 8.370 nan 0.000 0.530 143 H N -1.918 117.015 119.070 -0.229 0.000 3.433 143 H HA -0.129 4.428 4.556 0.001 0.000 0.197 143 H C 0.127 175.164 175.328 -0.485 0.000 1.059 143 H CA 0.638 56.490 56.048 -0.326 0.000 1.185 143 H CB -2.084 27.554 29.762 -0.207 0.000 1.106 143 H HN 0.283 nan 8.280 nan 0.000 0.329 144 L N -0.388 120.621 121.223 -0.358 0.000 2.543 144 L HA 0.473 4.814 4.340 0.001 0.000 0.231 144 L C 0.798 177.227 176.870 -0.735 0.000 1.194 144 L CA -0.377 54.227 54.840 -0.394 0.000 0.823 144 L CB 0.280 42.206 42.059 -0.221 0.000 1.374 144 L HN -0.167 nan 8.230 nan 0.000 0.507 145 F N -1.254 118.328 119.950 -0.614 0.000 2.598 145 F HA 0.619 5.146 4.527 0.001 0.000 0.327 145 F C 0.041 175.446 175.800 -0.658 0.000 1.057 145 F CA -0.724 56.896 58.000 -0.633 0.000 0.957 145 F CB 1.587 40.142 39.000 -0.740 0.000 1.278 145 F HN 0.191 nan 8.300 nan 0.000 0.484 146 R N 0.474 120.886 120.500 -0.147 0.000 2.923 146 R HA 0.800 5.140 4.340 0.001 0.000 0.252 146 R C -1.431 174.837 176.300 -0.054 0.000 1.130 146 R CA -1.268 54.718 56.100 -0.190 0.000 1.043 146 R CB 1.980 32.221 30.300 -0.098 0.000 1.205 146 R HN 0.577 nan 8.270 nan 0.000 0.495 147 K N 1.100 121.344 120.400 -0.260 0.000 2.609 147 K HA 0.231 4.552 4.320 0.001 0.000 0.261 147 K C -1.870 174.540 176.600 -0.317 0.000 0.945 147 K CA -0.416 55.777 56.287 -0.157 0.000 0.898 147 K CB 0.867 33.351 32.500 -0.028 0.000 1.349 147 K HN 0.346 nan 8.250 nan 0.000 0.420 148 F N 2.788 122.678 119.950 -0.099 0.000 2.436 148 F HA 0.417 4.945 4.527 0.001 0.000 0.340 148 F C 0.158 175.632 175.800 -0.543 0.000 1.113 148 F CA -0.530 57.341 58.000 -0.214 0.000 1.022 148 F CB 1.308 40.191 39.000 -0.195 0.000 1.128 148 F HN 0.429 nan 8.300 nan 0.000 0.466 149 H N 1.623 120.537 119.070 -0.261 0.000 2.492 149 H HA 0.545 5.102 4.556 0.002 0.000 0.345 149 H C -1.257 174.077 175.328 0.011 0.000 1.136 149 H CA -0.749 55.214 56.048 -0.141 0.000 1.202 149 H CB 1.169 30.909 29.762 -0.038 0.000 1.524 149 H HN 0.416 nan 8.280 nan 0.000 0.506 150 Y N 1.320 121.940 120.300 0.534 0.000 2.485 150 Y HA 0.476 5.027 4.550 0.001 0.000 0.345 150 Y C -0.910 174.883 175.900 -0.178 0.000 0.998 150 Y CA -1.238 56.982 58.100 0.199 0.000 1.059 150 Y CB 1.724 40.229 38.460 0.075 0.000 1.234 150 Y HN 0.427 nan 8.280 nan 0.000 0.461 151 L N 4.889 125.855 121.223 -0.428 0.000 2.541 151 L HA 0.687 5.028 4.340 0.001 0.000 0.266 151 L C -3.204 173.480 176.870 -0.310 0.000 0.966 151 L CA -2.130 52.328 54.840 -0.636 0.000 0.871 151 L CB 1.963 43.146 42.059 -1.460 0.000 1.232 151 L HN 0.247 nan 8.230 nan 0.000 0.408 152 P HA 0.499 nan 4.420 nan 0.000 0.279 152 P C -1.429 175.907 177.300 0.060 0.000 1.239 152 P CA 0.093 63.172 63.100 -0.034 0.000 0.789 152 P CB 0.630 32.291 31.700 -0.065 0.000 0.933 153 F N 0.051 119.869 119.950 -0.220 0.000 2.686 153 F HA 0.567 5.095 4.527 0.001 0.000 0.311 153 F C -1.903 173.849 175.800 -0.080 0.000 1.128 153 F CA -1.733 56.175 58.000 -0.154 0.000 0.946 153 F CB 0.741 39.582 39.000 -0.265 0.000 1.336 153 F HN -0.009 nan 8.300 nan 0.000 0.457 154 L N 3.503 124.722 121.223 -0.007 0.000 2.268 154 L HA 0.454 4.795 4.340 0.001 0.000 0.289 154 L C -2.313 174.592 176.870 0.058 0.000 1.064 154 L CA -1.817 52.966 54.840 -0.094 0.000 0.824 154 L CB 1.072 43.133 42.059 0.002 0.000 1.202 154 L HN 0.394 nan 8.230 nan 0.000 0.433 155 P HA -0.010 nan 4.420 nan 0.000 0.261 155 P C -0.819 176.552 177.300 0.119 0.000 1.183 155 P CA 0.251 63.474 63.100 0.205 0.000 0.761 155 P CB 0.628 32.352 31.700 0.040 0.000 0.785 156 S N 0.334 116.161 115.700 0.211 0.000 2.588 156 S HA 0.358 4.829 4.470 0.001 0.000 0.275 156 S C 1.059 175.697 174.600 0.064 0.000 1.130 156 S CA -0.169 58.066 58.200 0.059 0.000 0.855 156 S CB 1.391 64.642 63.200 0.084 0.000 1.116 156 S HN 0.356 nan 8.310 nan 0.000 0.472 157 T N 0.320 114.866 114.554 -0.013 0.000 2.881 157 T HA -0.082 4.269 4.350 0.001 0.000 0.270 157 T C 1.055 175.817 174.700 0.103 0.000 1.068 157 T CA 2.113 64.258 62.100 0.074 0.000 1.131 157 T CB -0.609 68.287 68.868 0.046 0.000 0.871 157 T HN 0.699 nan 8.240 nan 0.000 0.479 158 E N 1.129 121.372 120.200 0.071 0.000 2.216 158 E HA 0.075 4.426 4.350 0.001 0.000 0.192 158 E C 0.331 176.950 176.600 0.032 0.000 0.988 158 E CA 0.556 56.985 56.400 0.047 0.000 0.834 158 E CB 0.061 29.779 29.700 0.030 0.000 0.772 158 E HN 0.570 nan 8.360 nan 0.000 0.479 159 D N 0.379 120.809 120.400 0.051 0.000 2.249 159 D HA 0.147 4.787 4.640 0.001 0.000 0.246 159 D C -0.640 175.618 176.300 -0.071 0.000 1.114 159 D CA -0.201 53.763 54.000 -0.060 0.000 0.854 159 D CB 1.951 42.700 40.800 -0.085 0.000 1.132 159 D HN -0.183 nan 8.370 nan 0.000 0.461 160 V N 3.570 123.390 119.914 -0.156 0.000 2.394 160 V HA 0.210 4.331 4.120 0.001 0.000 0.282 160 V C -0.801 175.186 176.094 -0.178 0.000 1.031 160 V CA -0.489 61.754 62.300 -0.095 0.000 0.881 160 V CB 0.560 32.410 31.823 0.045 0.000 0.982 160 V HN 0.383 nan 8.190 nan 0.000 0.451 161 Y N 2.613 122.977 120.300 0.107 0.000 2.331 161 Y HA 0.470 5.021 4.550 0.002 0.000 0.334 161 Y C 0.245 176.280 175.900 0.225 0.000 0.960 161 Y CA -0.876 57.326 58.100 0.171 0.000 1.130 161 Y CB 1.488 40.035 38.460 0.143 0.000 1.164 161 Y HN 0.571 nan 8.280 nan 0.000 0.458 162 D N 1.994 122.614 120.400 0.367 0.000 2.185 162 D HA 0.211 4.852 4.640 0.001 0.000 0.247 162 D C -0.977 175.429 176.300 0.177 0.000 1.027 162 D CA -0.290 53.874 54.000 0.273 0.000 0.861 162 D CB 2.554 43.464 40.800 0.183 0.000 1.202 162 D HN 0.503 nan 8.370 nan 0.000 0.453 163 c N 3.251 121.850 118.600 -0.002 0.000 2.265 163 c HA 0.349 4.920 4.570 0.001 0.000 0.332 163 c C 0.342 174.268 174.090 -0.273 0.000 1.248 163 c CA -0.619 55.487 56.329 -0.371 0.000 1.727 163 c CB -0.583 41.602 42.510 -0.542 0.000 2.348 163 c HN 0.519 nan 8.230 nan 0.000 0.519 164 R N 5.065 125.381 120.500 -0.307 0.000 2.255 164 R HA 0.675 5.015 4.340 0.001 0.000 0.326 164 R C -1.508 174.612 176.300 -0.301 0.000 0.986 164 R CA -0.295 55.669 56.100 -0.227 0.000 0.847 164 R CB 1.019 31.225 30.300 -0.157 0.000 1.111 164 R HN 0.663 nan 8.270 nan 0.000 0.452 165 V N 4.635 124.391 119.914 -0.264 0.000 2.487 165 V HA 0.324 4.445 4.120 0.001 0.000 0.298 165 V C -0.475 175.473 176.094 -0.243 0.000 1.028 165 V CA -0.701 61.414 62.300 -0.308 0.000 0.860 165 V CB 1.843 33.460 31.823 -0.344 0.000 0.991 165 V HN 0.801 nan 8.190 nan 0.000 0.427 166 E N 3.907 123.952 120.200 -0.257 0.000 2.183 166 E HA 0.574 4.925 4.350 0.001 0.000 0.271 166 E C -1.214 175.235 176.600 -0.251 0.000 0.919 166 E CA -0.578 55.691 56.400 -0.219 0.000 0.781 166 E CB 2.344 31.920 29.700 -0.208 0.000 1.140 166 E HN 0.719 nan 8.360 nan 0.000 0.402 167 H N 2.343 121.196 119.070 -0.362 0.000 3.094 167 H HA 0.035 4.592 4.556 0.001 0.000 0.335 167 H C -0.474 174.712 175.328 -0.237 0.000 1.254 167 H CA -0.545 55.242 56.048 -0.436 0.000 1.240 167 H CB 0.848 30.383 29.762 -0.379 0.000 1.936 167 H HN 0.661 nan 8.280 nan 0.000 0.536 168 W N 2.629 123.504 121.300 -0.709 0.000 2.982 168 W HA 0.059 4.719 4.660 0.001 0.000 0.239 168 W C 1.386 177.792 176.519 -0.188 0.000 1.303 168 W CA 1.062 58.173 57.345 -0.390 0.000 1.448 168 W CB -0.693 28.537 29.460 -0.383 0.000 1.133 168 W HN 0.710 nan 8.180 nan 0.000 0.698 169 G N -0.429 108.484 108.800 0.188 0.000 2.784 169 G HA2 0.187 4.148 3.960 0.001 0.000 0.208 169 G HA3 0.187 4.148 3.960 0.001 0.000 0.208 169 G C 0.372 175.364 174.900 0.153 0.000 1.120 169 G CA -0.254 44.999 45.100 0.255 0.000 0.774 169 G HN -0.054 nan 8.290 nan 0.000 0.528 170 L N 1.186 122.486 121.223 0.129 0.000 2.292 170 L HA 0.324 4.665 4.340 0.001 0.000 0.284 170 L C 0.662 177.552 176.870 0.034 0.000 1.065 170 L CA -0.811 54.059 54.840 0.050 0.000 0.806 170 L CB 1.543 43.607 42.059 0.008 0.000 1.175 170 L HN -0.091 nan 8.230 nan 0.000 0.431 171 D N 1.539 121.952 120.400 0.021 0.000 2.228 171 D HA -0.135 4.506 4.640 0.001 0.000 0.203 171 D C 0.321 176.624 176.300 0.005 0.000 0.988 171 D CA 1.295 55.303 54.000 0.014 0.000 0.864 171 D CB 0.301 41.105 40.800 0.007 0.000 0.928 171 D HN 0.724 nan 8.370 nan 0.000 0.469 172 E N -1.803 118.393 120.200 -0.007 0.000 2.401 172 E HA 0.359 4.710 4.350 0.001 0.000 0.280 172 E C -2.896 173.681 176.600 -0.039 0.000 1.039 172 E CA -1.752 54.636 56.400 -0.020 0.000 0.814 172 E CB 1.265 30.953 29.700 -0.020 0.000 1.275 172 E HN -0.261 nan 8.360 nan 0.000 0.448 173 P HA 0.012 nan 4.420 nan 0.000 0.264 173 P C -0.822 176.432 177.300 -0.077 0.000 1.193 173 P CA -0.291 62.763 63.100 -0.077 0.000 0.763 173 P CB 0.423 32.078 31.700 -0.075 0.000 0.810 174 L N 4.659 125.822 121.223 -0.100 0.000 2.264 174 L HA 0.314 4.655 4.340 0.001 0.000 0.289 174 L C -0.314 176.498 176.870 -0.096 0.000 1.044 174 L CA -0.415 54.371 54.840 -0.091 0.000 0.807 174 L CB 0.522 42.522 42.059 -0.098 0.000 1.192 174 L HN 0.242 nan 8.230 nan 0.000 0.425 175 L N 5.564 126.749 121.223 -0.063 0.000 2.272 175 L HA 0.463 4.804 4.340 0.001 0.000 0.289 175 L C 0.108 176.975 176.870 -0.005 0.000 1.032 175 L CA -0.075 54.742 54.840 -0.039 0.000 0.810 175 L CB 0.868 42.913 42.059 -0.023 0.000 1.205 175 L HN 0.440 nan 8.230 nan 0.000 0.422 176 K N 2.230 122.638 120.400 0.014 0.000 2.307 176 K HA 0.308 4.629 4.320 0.001 0.000 0.263 176 K C -1.038 175.683 176.600 0.202 0.000 0.973 176 K CA -0.966 55.369 56.287 0.079 0.000 0.846 176 K CB 1.076 33.599 32.500 0.037 0.000 1.100 176 K HN 0.460 nan 8.250 nan 0.000 0.438 177 H N 1.857 120.991 119.070 0.107 0.000 2.562 177 H HA 0.272 4.829 4.556 0.001 0.000 0.352 177 H C -1.358 174.135 175.328 0.275 0.000 1.125 177 H CA 0.360 56.498 56.048 0.149 0.000 1.379 177 H CB 0.588 30.396 29.762 0.076 0.000 1.464 177 H HN 0.585 nan 8.280 nan 0.000 0.563 178 W N 3.704 124.880 121.300 -0.207 0.000 3.624 178 W HA 0.331 4.992 4.660 0.002 0.000 0.312 178 W C -1.600 174.809 176.519 -0.184 0.000 1.203 178 W CA -0.540 56.721 57.345 -0.139 0.000 1.225 178 W CB 1.127 30.598 29.460 0.018 0.000 1.321 178 W HN 0.759 nan 8.180 nan 0.000 0.506 179 E N 4.755 124.408 120.200 -0.910 0.000 2.363 179 E HA 0.324 4.675 4.350 0.001 0.000 0.281 179 E C -1.203 174.765 176.600 -1.053 0.000 0.953 179 E CA -1.226 54.761 56.400 -0.688 0.000 0.778 179 E CB 1.397 30.902 29.700 -0.326 0.000 1.220 179 E HN 0.305 nan 8.360 nan 0.000 0.431 180 F N 3.135 122.659 119.950 -0.711 0.000 2.395 180 F HA -0.049 4.478 4.527 0.001 0.000 0.421 180 F C 0.009 175.612 175.800 -0.328 0.000 0.942 180 F CA 0.487 58.260 58.000 -0.377 0.000 1.107 180 F CB -0.232 38.764 39.000 -0.006 0.000 0.895 180 F HN 0.596 nan 8.300 nan 0.000 0.522 181 D N 0.000 119.880 120.400 -0.867 0.000 6.856 181 D HA 0.000 4.641 4.640 0.001 0.000 0.175 181 D CA 0.000 53.586 54.000 -0.689 0.000 0.868 181 D CB 0.000 40.560 40.800 -0.401 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683