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 1aqd_1_D DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.517 176.600 -0.139 0.000 1.382 3 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 3 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 4 E N 2.446 122.548 120.200 -0.163 0.000 2.047 4 E HA -0.077 4.274 4.350 0.002 0.000 0.191 4 E C 0.382 176.491 176.600 -0.820 0.000 0.987 4 E CA 1.203 57.361 56.400 -0.404 0.000 0.799 4 E CB 0.124 29.669 29.700 -0.260 0.000 0.752 4 E HN 0.478 nan 8.360 nan 0.000 0.449 5 H N -2.010 117.046 119.070 -0.024 0.000 2.966 5 H HA 0.486 5.043 4.556 0.002 0.000 0.330 5 H C -1.085 174.192 175.328 -0.085 0.000 1.292 5 H CA -0.731 55.253 56.048 -0.106 0.000 1.127 5 H CB 1.790 31.578 29.762 0.044 0.000 1.863 5 H HN -0.191 nan 8.280 nan 0.000 0.543 6 V N 2.148 122.044 119.914 -0.031 0.000 2.752 6 V HA 0.295 4.416 4.120 0.002 0.000 0.302 6 V C -0.444 175.667 176.094 0.028 0.000 1.133 6 V CA -0.543 61.757 62.300 0.000 0.000 0.919 6 V CB 2.256 34.048 31.823 -0.051 0.000 1.026 6 V HN 0.468 nan 8.190 nan 0.000 0.429 7 I N 5.390 126.045 120.570 0.142 0.000 2.404 7 I HA 0.585 4.756 4.170 0.002 0.000 0.293 7 I C -0.759 175.430 176.117 0.119 0.000 0.992 7 I CA -0.517 60.919 61.300 0.227 0.000 1.149 7 I CB 1.881 40.081 38.000 0.334 0.000 1.315 7 I HN 0.412 nan 8.210 nan 0.000 0.446 8 I N 5.528 126.123 120.570 0.041 0.000 2.466 8 I HA 0.256 4.427 4.170 0.002 0.000 0.289 8 I C -0.387 175.477 176.117 -0.421 0.000 1.026 8 I CA -0.539 60.687 61.300 -0.123 0.000 1.078 8 I CB 2.055 39.993 38.000 -0.104 0.000 1.249 8 I HN 0.594 nan 8.210 nan 0.000 0.429 9 Q N 5.905 125.312 119.800 -0.655 0.000 2.331 9 Q HA 0.691 5.032 4.340 0.002 0.000 0.257 9 Q C -1.184 174.365 176.000 -0.752 0.000 0.957 9 Q CA -0.554 54.464 55.803 -1.308 0.000 0.923 9 Q CB 1.476 29.505 28.738 -1.180 0.000 1.212 9 Q HN 0.783 nan 8.270 nan 0.000 0.443 10 A N 4.837 127.229 122.820 -0.714 0.000 2.343 10 A HA 0.604 4.925 4.320 0.002 0.000 0.316 10 A C -1.160 176.211 177.584 -0.355 0.000 1.104 10 A CA -0.686 51.127 52.037 -0.374 0.000 0.768 10 A CB 1.091 19.984 19.000 -0.179 0.000 1.213 10 A HN 0.858 nan 8.150 nan 0.000 0.456 11 E N 0.989 121.090 120.200 -0.166 0.000 2.369 11 E HA 0.777 5.128 4.350 0.002 0.000 0.270 11 E C -1.341 175.352 176.600 0.155 0.000 0.909 11 E CA -0.689 55.674 56.400 -0.061 0.000 0.775 11 E CB 2.427 32.132 29.700 0.009 0.000 1.270 11 E HN 0.731 nan 8.360 nan 0.000 0.445 12 F N -0.712 119.305 119.950 0.110 0.000 2.678 12 F HA 0.646 5.174 4.527 0.001 0.000 0.308 12 F C -2.197 173.689 175.800 0.144 0.000 1.118 12 F CA -1.317 56.750 58.000 0.111 0.000 0.959 12 F CB 1.119 40.170 39.000 0.085 0.000 1.305 12 F HN 0.492 nan 8.300 nan 0.000 0.443 13 Y N 2.904 123.480 120.300 0.461 0.000 2.421 13 Y HA 0.742 5.293 4.550 0.002 0.000 0.339 13 Y C -2.018 174.021 175.900 0.231 0.000 0.996 13 Y CA -1.248 57.042 58.100 0.316 0.000 1.046 13 Y CB 2.017 40.574 38.460 0.163 0.000 1.226 13 Y HN 0.946 nan 8.280 nan 0.000 0.445 14 L N 6.228 127.259 121.223 -0.320 0.000 2.385 14 L HA 0.637 4.978 4.340 0.002 0.000 0.273 14 L C -1.714 175.057 176.870 -0.165 0.000 0.990 14 L CA -0.302 54.426 54.840 -0.186 0.000 0.821 14 L CB 1.498 43.416 42.059 -0.236 0.000 1.279 14 L HN 0.662 nan 8.230 nan 0.000 0.412 15 N N 4.282 122.977 118.700 -0.008 0.000 2.292 15 N HA 0.599 5.340 4.740 0.002 0.000 0.303 15 N C -2.127 173.394 175.510 0.019 0.000 1.140 15 N CA -1.229 51.848 53.050 0.045 0.000 0.788 15 N CB 2.079 40.639 38.487 0.121 0.000 1.361 15 N HN 0.487 nan 8.380 nan 0.000 0.489 16 P HA 0.094 nan 4.420 nan 0.000 0.245 16 P C -0.128 177.198 177.300 0.044 0.000 1.212 16 P CA 0.413 63.536 63.100 0.038 0.000 0.774 16 P CB 0.549 32.258 31.700 0.016 0.000 0.999 17 D N 1.252 121.671 120.400 0.033 0.000 2.221 17 D HA -0.159 4.482 4.640 0.002 0.000 0.204 17 D C 0.498 176.801 176.300 0.005 0.000 0.982 17 D CA 0.860 54.881 54.000 0.036 0.000 0.857 17 D CB -0.145 40.680 40.800 0.042 0.000 0.934 17 D HN 0.329 nan 8.370 nan 0.000 0.475 18 Q N -0.297 119.480 119.800 -0.039 0.000 2.487 18 Q HA -0.133 4.208 4.340 0.002 0.000 0.279 18 Q C -0.718 175.166 176.000 -0.193 0.000 1.228 18 Q CA 0.353 56.147 55.803 -0.015 0.000 0.873 18 Q CB -2.175 26.655 28.738 0.154 0.000 1.260 18 Q HN 0.050 nan 8.270 nan 0.000 0.471 19 S N -0.069 115.415 115.700 -0.359 0.000 2.462 19 S HA 0.775 5.246 4.470 0.002 0.000 0.294 19 S C 0.468 174.899 174.600 -0.282 0.000 1.144 19 S CA -0.188 57.904 58.200 -0.181 0.000 1.088 19 S CB 1.855 65.058 63.200 0.005 0.000 1.009 19 S HN 0.456 nan 8.310 nan 0.000 0.484 20 G N 0.916 109.650 108.800 -0.110 0.000 2.569 20 G HA2 0.701 4.662 3.960 0.002 0.000 0.300 20 G HA3 0.701 4.662 3.960 0.002 0.000 0.300 20 G C -1.511 173.161 174.900 -0.381 0.000 1.269 20 G CA -0.612 44.428 45.100 -0.100 0.000 0.959 20 G HN 0.611 nan 8.290 nan 0.000 0.478 21 E N -0.643 119.187 120.200 -0.617 0.000 2.352 21 E HA 0.534 4.885 4.350 0.002 0.000 0.280 21 E C -2.286 174.194 176.600 -0.200 0.000 0.930 21 E CA -0.737 55.340 56.400 -0.539 0.000 0.765 21 E CB 2.456 31.498 29.700 -1.097 0.000 1.219 21 E HN 0.320 nan 8.360 nan 0.000 0.434 22 F N 5.314 125.162 119.950 -0.169 0.000 2.561 22 F HA 0.648 5.176 4.527 0.002 0.000 0.313 22 F C -1.403 174.304 175.800 -0.155 0.000 1.126 22 F CA -0.439 57.484 58.000 -0.127 0.000 0.918 22 F CB 1.450 40.434 39.000 -0.028 0.000 1.199 22 F HN 0.584 nan 8.300 nan 0.000 0.444 23 M N 4.318 123.567 119.600 -0.584 0.000 2.833 23 M HA 0.620 5.101 4.480 0.002 0.000 0.270 23 M C -2.419 173.381 176.300 -0.833 0.000 1.209 23 M CA -0.767 54.227 55.300 -0.510 0.000 0.826 23 M CB 1.528 34.014 32.600 -0.189 0.000 1.657 23 M HN 0.306 nan 8.290 nan 0.000 0.492 24 F N 0.575 120.065 119.950 -0.768 0.000 2.532 24 F HA 0.749 5.276 4.527 0.001 0.000 0.321 24 F C -0.639 175.026 175.800 -0.226 0.000 1.089 24 F CA -0.076 57.611 58.000 -0.522 0.000 0.926 24 F CB 1.693 40.331 39.000 -0.603 0.000 1.168 24 F HN 0.723 nan 8.300 nan 0.000 0.459 25 D N 2.738 123.169 120.400 0.052 0.000 2.787 25 D HA 0.231 4.872 4.640 0.002 0.000 0.246 25 D C -1.918 174.501 176.300 0.199 0.000 1.150 25 D CA -0.255 53.806 54.000 0.102 0.000 0.864 25 D CB 1.924 42.731 40.800 0.012 0.000 1.481 25 D HN 0.344 nan 8.370 nan 0.000 0.509 26 F N 3.525 123.526 119.950 0.085 0.000 2.460 26 F HA 0.252 4.780 4.527 0.002 0.000 0.341 26 F C -0.037 175.816 175.800 0.087 0.000 1.130 26 F CA -0.666 57.383 58.000 0.082 0.000 0.962 26 F CB 0.759 39.791 39.000 0.054 0.000 1.171 26 F HN 0.274 nan 8.300 nan 0.000 0.436 27 D N 4.423 124.508 120.400 -0.526 0.000 2.792 27 D HA -0.193 4.447 4.640 0.002 0.000 0.231 27 D C 1.215 177.444 176.300 -0.118 0.000 1.160 27 D CA 1.928 55.693 54.000 -0.391 0.000 0.697 27 D CB -1.144 39.311 40.800 -0.575 0.000 1.070 27 D HN 1.224 nan 8.370 nan 0.000 0.426 28 G N -1.263 107.519 108.800 -0.031 0.000 2.259 28 G HA2 -0.225 3.736 3.960 0.002 0.000 0.217 28 G HA3 -0.225 3.736 3.960 0.002 0.000 0.217 28 G C -0.197 174.766 174.900 0.105 0.000 1.001 28 G CA 0.085 45.212 45.100 0.044 0.000 0.627 28 G HN 0.421 nan 8.290 nan 0.000 0.501 29 D N 1.134 121.608 120.400 0.124 0.000 2.175 29 D HA 0.373 5.014 4.640 0.002 0.000 0.248 29 D C -0.027 176.395 176.300 0.204 0.000 1.047 29 D CA -0.338 53.762 54.000 0.166 0.000 0.883 29 D CB 1.702 42.622 40.800 0.200 0.000 1.180 29 D HN 0.413 nan 8.370 nan 0.000 0.438 30 E N 2.339 122.654 120.200 0.192 0.000 2.299 30 E HA 0.041 4.392 4.350 0.002 0.000 0.272 30 E C 0.744 177.516 176.600 0.287 0.000 1.043 30 E CA -0.222 56.293 56.400 0.192 0.000 0.895 30 E CB 0.646 30.453 29.700 0.178 0.000 1.011 30 E HN 0.436 nan 8.360 nan 0.000 0.432 31 I N 5.094 125.820 120.570 0.260 0.000 2.339 31 I HA 0.008 4.179 4.170 0.002 0.000 0.245 31 I C 0.532 176.939 176.117 0.483 0.000 1.096 31 I CA 0.667 62.203 61.300 0.394 0.000 1.408 31 I CB -0.037 38.145 38.000 0.304 0.000 1.092 31 I HN 0.486 nan 8.210 nan 0.000 0.423 32 F N -0.332 119.661 119.950 0.072 0.000 2.842 32 F HA 0.469 4.997 4.527 0.002 0.000 0.319 32 F C -1.031 174.746 175.800 -0.039 0.000 1.159 32 F CA -1.262 56.642 58.000 -0.160 0.000 0.902 32 F CB 0.793 39.265 39.000 -0.880 0.000 1.311 32 F HN -0.022 nan 8.300 nan 0.000 0.453 33 H N -0.452 118.618 119.070 0.000 0.000 2.977 33 H HA 0.806 5.363 4.556 0.002 0.000 0.350 33 H C -2.069 173.373 175.328 0.190 0.000 1.238 33 H CA -1.218 54.835 56.048 0.008 0.000 1.124 33 H CB 1.489 31.257 29.762 0.011 0.000 1.866 33 H HN 0.703 nan 8.280 nan 0.000 0.550 34 V N 1.896 121.943 119.914 0.221 0.000 2.370 34 V HA 0.036 4.157 4.120 0.002 0.000 0.283 34 V C 0.154 176.362 176.094 0.189 0.000 1.023 34 V CA -0.567 61.813 62.300 0.133 0.000 0.857 34 V CB 1.111 33.015 31.823 0.134 0.000 0.985 34 V HN 0.752 nan 8.190 nan 0.000 0.443 35 D N 5.814 126.278 120.400 0.106 0.000 2.346 35 D HA 0.050 4.691 4.640 0.002 0.000 0.267 35 D C 1.116 177.490 176.300 0.124 0.000 1.320 35 D CA -0.196 53.904 54.000 0.167 0.000 0.951 35 D CB 1.007 41.877 40.800 0.117 0.000 1.079 35 D HN 0.310 nan 8.370 nan 0.000 0.509 36 M N 3.273 122.952 119.600 0.131 0.000 2.080 36 M HA -0.151 4.330 4.480 0.002 0.000 0.260 36 M C 2.048 178.401 176.300 0.087 0.000 1.068 36 M CA 1.116 56.478 55.300 0.103 0.000 1.109 36 M CB -1.561 31.105 32.600 0.109 0.000 1.342 36 M HN 0.491 nan 8.290 nan 0.000 0.405 37 A N 0.640 123.514 122.820 0.090 0.000 1.845 37 A HA -0.160 4.161 4.320 0.002 0.000 0.215 37 A C 2.206 179.829 177.584 0.065 0.000 1.195 37 A CA 1.629 53.711 52.037 0.076 0.000 0.616 37 A CB -0.612 18.434 19.000 0.077 0.000 0.832 37 A HN 0.504 nan 8.150 nan 0.000 0.443 38 K N -0.456 119.985 120.400 0.068 0.000 2.525 38 K HA 0.018 4.338 4.320 0.002 0.000 0.192 38 K C -0.404 176.225 176.600 0.049 0.000 1.029 38 K CA 0.531 56.852 56.287 0.056 0.000 1.029 38 K CB -0.046 32.489 32.500 0.059 0.000 0.814 38 K HN 0.470 nan 8.250 nan 0.000 0.503 39 K N 1.804 122.237 120.400 0.054 0.000 3.156 39 K HA -0.225 4.096 4.320 0.002 0.000 0.266 39 K C -0.791 175.833 176.600 0.041 0.000 0.966 39 K CA 1.036 57.350 56.287 0.045 0.000 0.719 39 K CB -1.549 30.970 32.500 0.032 0.000 1.333 39 K HN 0.546 nan 8.250 nan 0.000 0.468 40 E N -1.592 118.636 120.200 0.046 0.000 2.356 40 E HA 0.385 4.736 4.350 0.002 0.000 0.275 40 E C -0.918 175.690 176.600 0.013 0.000 0.904 40 E CA -1.199 55.224 56.400 0.038 0.000 0.757 40 E CB 1.585 31.307 29.700 0.036 0.000 1.232 40 E HN -0.019 nan 8.360 nan 0.000 0.442 41 T N 1.673 116.237 114.554 0.017 0.000 2.834 41 T HA 0.234 4.585 4.350 0.002 0.000 0.298 41 T C -0.294 174.301 174.700 -0.174 0.000 0.966 41 T CA -0.305 61.742 62.100 -0.089 0.000 1.141 41 T CB 0.499 69.306 68.868 -0.103 0.000 0.905 41 T HN 0.314 nan 8.240 nan 0.000 0.535 42 V N 4.632 124.345 119.914 -0.335 0.000 2.326 42 V HA 0.289 4.410 4.120 0.002 0.000 0.281 42 V C -0.545 175.426 176.094 -0.206 0.000 1.015 42 V CA -1.215 60.935 62.300 -0.250 0.000 0.823 42 V CB 0.599 32.179 31.823 -0.404 0.000 1.009 42 V HN 0.853 nan 8.190 nan 0.000 0.436 43 W N 3.792 125.151 121.300 0.098 0.000 2.238 43 W HA 0.454 5.114 4.660 0.001 0.000 0.321 43 W C 1.491 178.113 176.519 0.172 0.000 1.293 43 W CA -0.431 57.049 57.345 0.224 0.000 1.204 43 W CB 0.451 30.027 29.460 0.194 0.000 1.167 43 W HN 0.481 nan 8.180 nan 0.000 0.553 44 R N 1.989 122.738 120.500 0.414 0.000 2.083 44 R HA -0.013 4.328 4.340 0.002 0.000 0.237 44 R C 0.026 176.299 176.300 -0.045 0.000 1.137 44 R CA 1.578 57.805 56.100 0.212 0.000 0.951 44 R CB -0.517 29.954 30.300 0.286 0.000 0.851 44 R HN 0.532 nan 8.270 nan 0.000 0.434 45 L N 0.684 121.675 121.223 -0.388 0.000 2.333 45 L HA 0.282 4.623 4.340 0.002 0.000 0.280 45 L C 1.085 177.712 176.870 -0.405 0.000 1.004 45 L CA -0.516 53.919 54.840 -0.674 0.000 0.820 45 L CB 1.881 43.136 42.059 -1.339 0.000 1.247 45 L HN 0.232 nan 8.230 nan 0.000 0.416 46 E N 2.147 122.234 120.200 -0.189 0.000 2.086 46 E HA -0.281 4.070 4.350 0.002 0.000 0.200 46 E C 1.644 178.171 176.600 -0.122 0.000 1.012 46 E CA 2.018 58.366 56.400 -0.086 0.000 0.812 46 E CB 0.240 29.890 29.700 -0.083 0.000 0.743 46 E HN 0.733 nan 8.360 nan 0.000 0.453 47 E N 0.169 120.283 120.200 -0.143 0.000 2.338 47 E HA -0.191 4.160 4.350 0.002 0.000 0.197 47 E C 1.691 178.278 176.600 -0.021 0.000 1.007 47 E CA 0.604 56.923 56.400 -0.135 0.000 0.849 47 E CB -0.287 29.371 29.700 -0.071 0.000 0.774 47 E HN 0.267 nan 8.360 nan 0.000 0.506 48 F N 1.972 121.870 119.950 -0.086 0.000 2.095 48 F HA 0.001 4.529 4.527 0.001 0.000 0.298 48 F C 2.652 178.055 175.800 -0.662 0.000 1.104 48 F CA 1.357 59.300 58.000 -0.096 0.000 1.232 48 F CB -1.406 37.700 39.000 0.177 0.000 0.987 48 F HN 0.213 nan 8.300 nan 0.000 0.475 49 G N -0.556 107.815 108.800 -0.715 0.000 2.653 49 G HA2 -0.181 3.780 3.960 0.002 0.000 0.212 49 G HA3 -0.181 3.780 3.960 0.002 0.000 0.212 49 G C 1.712 176.202 174.900 -0.683 0.000 1.138 49 G CA 0.190 44.551 45.100 -1.231 0.000 0.782 49 G HN 0.127 nan 8.290 nan 0.000 0.535 50 R N -0.683 119.469 120.500 -0.580 0.000 2.290 50 R HA 0.215 4.556 4.340 0.002 0.000 0.197 50 R C 0.885 176.847 176.300 -0.564 0.000 0.913 50 R CA 0.022 55.778 56.100 -0.573 0.000 1.040 50 R CB -0.185 29.697 30.300 -0.696 0.000 0.992 50 R HN 0.437 nan 8.270 nan 0.000 0.500 51 F N -0.545 119.231 119.950 -0.290 0.000 2.720 51 F HA 0.455 4.983 4.527 0.002 0.000 0.301 51 F C 0.841 176.479 175.800 -0.270 0.000 1.103 51 F CA -0.441 57.416 58.000 -0.238 0.000 1.291 51 F CB 0.466 39.341 39.000 -0.209 0.000 1.086 51 F HN -0.142 nan 8.300 nan 0.000 0.592 52 A N -0.625 122.045 122.820 -0.251 0.000 2.581 52 A HA 0.755 5.076 4.320 0.002 0.000 0.290 52 A C -0.909 176.526 177.584 -0.249 0.000 1.119 52 A CA -0.303 51.606 52.037 -0.213 0.000 0.670 52 A CB 0.772 19.684 19.000 -0.148 0.000 1.280 52 A HN 0.011 nan 8.150 nan 0.000 0.425 53 S N -0.667 115.034 115.700 0.002 0.000 2.549 53 S HA 0.859 5.330 4.470 0.002 0.000 0.280 53 S C -1.156 173.589 174.600 0.243 0.000 1.109 53 S CA -0.530 57.742 58.200 0.119 0.000 0.905 53 S CB 1.616 64.826 63.200 0.017 0.000 1.081 53 S HN 1.799 nan 8.310 nan 0.000 0.477 54 F N 1.084 121.066 119.950 0.054 0.000 2.605 54 F HA 0.552 5.080 4.527 0.002 0.000 0.320 54 F C -1.001 174.760 175.800 -0.065 0.000 1.159 54 F CA -0.477 57.476 58.000 -0.079 0.000 0.999 54 F CB 1.812 40.573 39.000 -0.398 0.000 1.258 54 F HN 0.754 nan 8.300 nan 0.000 0.464 55 E N 4.723 124.365 120.200 -0.931 0.000 2.052 55 E HA 0.501 4.852 4.350 0.002 0.000 0.283 55 E C 0.638 176.874 176.600 -0.607 0.000 1.071 55 E CA 0.421 56.478 56.400 -0.573 0.000 0.851 55 E CB 1.285 30.730 29.700 -0.425 0.000 1.066 55 E HN 0.708 nan 8.360 nan 0.000 0.396 56 A N 4.986 127.721 122.820 -0.140 0.000 2.032 56 A HA -0.248 4.072 4.320 0.002 0.000 0.221 56 A C 1.749 179.308 177.584 -0.040 0.000 1.165 56 A CA 1.350 53.420 52.037 0.055 0.000 0.645 56 A CB -0.409 18.631 19.000 0.066 0.000 0.807 56 A HN 0.660 nan 8.150 nan 0.000 0.453 57 Q N -0.625 119.112 119.800 -0.105 0.000 2.170 57 Q HA -0.140 4.201 4.340 0.002 0.000 0.203 57 Q C 2.184 178.131 176.000 -0.089 0.000 0.976 57 Q CA 1.471 57.225 55.803 -0.081 0.000 0.858 57 Q CB -0.906 27.787 28.738 -0.076 0.000 0.907 57 Q HN 0.691 nan 8.270 nan 0.000 0.433 58 G N 0.666 109.376 108.800 -0.151 0.000 2.421 58 G HA2 -0.174 3.787 3.960 0.002 0.000 0.216 58 G HA3 -0.174 3.787 3.960 0.002 0.000 0.216 58 G C 1.571 176.426 174.900 -0.075 0.000 1.171 58 G CA 1.197 46.236 45.100 -0.102 0.000 0.775 58 G HN 0.462 nan 8.290 nan 0.000 0.543 59 A N 0.903 123.611 122.820 -0.187 0.000 1.883 59 A HA 0.002 4.323 4.320 0.002 0.000 0.217 59 A C 2.448 179.948 177.584 -0.141 0.000 1.186 59 A CA 1.518 53.239 52.037 -0.526 0.000 0.624 59 A CB -0.558 17.928 19.000 -0.857 0.000 0.822 59 A HN 0.361 nan 8.150 nan 0.000 0.444 60 L N -0.799 120.383 121.223 -0.068 0.000 2.081 60 L HA -0.269 4.072 4.340 0.002 0.000 0.212 60 L C 3.013 179.890 176.870 0.010 0.000 1.080 60 L CA 1.270 56.109 54.840 -0.003 0.000 0.754 60 L CB -0.637 41.423 42.059 0.001 0.000 0.893 60 L HN 0.459 nan 8.230 nan 0.000 0.433 61 A N 0.031 122.851 122.820 0.000 0.000 1.897 61 A HA -0.159 4.162 4.320 0.002 0.000 0.215 61 A C 2.052 179.658 177.584 0.037 0.000 1.181 61 A CA 1.671 53.715 52.037 0.013 0.000 0.620 61 A CB -0.510 18.494 19.000 0.008 0.000 0.821 61 A HN 0.384 nan 8.150 nan 0.000 0.443 62 N N 0.400 119.142 118.700 0.070 0.000 2.069 62 N HA -0.128 4.613 4.740 0.002 0.000 0.191 62 N C 1.424 177.001 175.510 0.112 0.000 1.031 62 N CA 1.416 54.543 53.050 0.127 0.000 0.852 62 N CB -0.370 38.270 38.487 0.255 0.000 1.018 62 N HN 0.332 nan 8.380 nan 0.000 0.423 63 I N 1.021 121.661 120.570 0.116 0.000 2.315 63 I HA -0.197 3.974 4.170 0.002 0.000 0.251 63 I C 2.087 178.192 176.117 -0.020 0.000 1.125 63 I CA 0.696 62.062 61.300 0.109 0.000 1.392 63 I CB -1.566 36.526 38.000 0.152 0.000 1.065 63 I HN 0.073 nan 8.210 nan 0.000 0.424 64 A N 0.233 123.034 122.820 -0.031 0.000 1.930 64 A HA -0.106 4.215 4.320 0.002 0.000 0.217 64 A C 2.513 180.047 177.584 -0.084 0.000 1.175 64 A CA 1.531 53.516 52.037 -0.086 0.000 0.627 64 A CB -0.785 18.189 19.000 -0.043 0.000 0.815 64 A HN 0.244 nan 8.150 nan 0.000 0.443 65 V N 0.755 120.652 119.914 -0.028 0.000 2.358 65 V HA -0.234 3.886 4.120 0.002 0.000 0.246 65 V C 2.117 178.197 176.094 -0.024 0.000 1.047 65 V CA 2.210 64.502 62.300 -0.014 0.000 1.035 65 V CB -0.901 30.934 31.823 0.021 0.000 0.658 65 V HN 0.470 nan 8.190 nan 0.000 0.452 66 D N 0.077 120.474 120.400 -0.005 0.000 2.123 66 D HA -0.192 4.449 4.640 0.002 0.000 0.196 66 D C 2.122 178.390 176.300 -0.054 0.000 0.992 66 D CA 1.472 55.490 54.000 0.029 0.000 0.833 66 D CB -0.246 40.629 40.800 0.126 0.000 0.954 66 D HN 0.426 nan 8.370 nan 0.000 0.455 67 K N 0.555 120.776 120.400 -0.299 0.000 2.026 67 K HA -0.124 4.197 4.320 0.002 0.000 0.208 67 K C 2.048 178.523 176.600 -0.207 0.000 1.048 67 K CA 1.353 57.294 56.287 -0.577 0.000 0.929 67 K CB -0.085 31.934 32.500 -0.802 0.000 0.713 67 K HN 0.044 nan 8.250 nan 0.000 0.439 68 A N 1.698 124.433 122.820 -0.141 0.000 1.865 68 A HA -0.206 4.115 4.320 0.002 0.000 0.217 68 A C 1.786 179.347 177.584 -0.040 0.000 1.191 68 A CA 2.003 53.997 52.037 -0.071 0.000 0.623 68 A CB -0.737 18.231 19.000 -0.054 0.000 0.826 68 A HN 0.416 nan 8.150 nan 0.000 0.444 69 N N -0.374 118.311 118.700 -0.025 0.000 2.309 69 N HA -0.087 4.654 4.740 0.002 0.000 0.182 69 N C 1.464 176.974 175.510 -0.001 0.000 1.018 69 N CA 1.157 54.202 53.050 -0.009 0.000 0.876 69 N CB -0.503 37.986 38.487 0.003 0.000 0.972 69 N HN 0.432 nan 8.380 nan 0.000 0.434 70 L N 1.998 123.232 121.223 0.018 0.000 2.056 70 L HA -0.131 4.210 4.340 0.002 0.000 0.207 70 L C 1.885 178.760 176.870 0.009 0.000 1.078 70 L CA 1.659 56.526 54.840 0.046 0.000 0.749 70 L CB -0.729 41.413 42.059 0.138 0.000 0.901 70 L HN 0.227 nan 8.230 nan 0.000 0.433 71 E N -0.344 119.855 120.200 -0.002 0.000 2.051 71 E HA -0.254 4.096 4.350 0.002 0.000 0.192 71 E C 2.271 178.831 176.600 -0.066 0.000 0.991 71 E CA 1.845 58.231 56.400 -0.024 0.000 0.799 71 E CB -0.651 29.042 29.700 -0.012 0.000 0.748 71 E HN 0.573 nan 8.360 nan 0.000 0.449 72 I N 0.553 121.092 120.570 -0.052 0.000 2.179 72 I HA -0.246 3.925 4.170 0.002 0.000 0.242 72 I C 2.582 178.649 176.117 -0.082 0.000 1.088 72 I CA 0.937 62.201 61.300 -0.061 0.000 1.357 72 I CB -0.237 37.741 38.000 -0.038 0.000 1.051 72 I HN 0.167 nan 8.210 nan 0.000 0.409 73 M N 0.118 119.678 119.600 -0.066 0.000 2.159 73 M HA -0.144 4.337 4.480 0.002 0.000 0.263 73 M C 2.418 178.653 176.300 -0.109 0.000 1.063 73 M CA 1.867 57.126 55.300 -0.068 0.000 1.110 73 M CB -1.404 31.173 32.600 -0.037 0.000 1.374 73 M HN 0.254 nan 8.290 nan 0.000 0.411 74 T N 1.041 115.509 114.554 -0.143 0.000 2.708 74 T HA -0.173 4.178 4.350 0.002 0.000 0.266 74 T C 1.719 176.143 174.700 -0.461 0.000 1.037 74 T CA 1.896 63.857 62.100 -0.231 0.000 1.146 74 T CB -0.223 68.512 68.868 -0.221 0.000 0.865 74 T HN 0.520 nan 8.240 nan 0.000 0.435 75 K N 1.702 121.797 120.400 -0.508 0.000 2.002 75 K HA -0.072 4.249 4.320 0.002 0.000 0.209 75 K C 2.442 178.894 176.600 -0.246 0.000 1.048 75 K CA 1.257 57.226 56.287 -0.530 0.000 0.930 75 K CB -0.321 32.002 32.500 -0.295 0.000 0.714 75 K HN 0.100 nan 8.250 nan 0.000 0.438 76 R N 1.197 121.604 120.500 -0.156 0.000 2.133 76 R HA -0.150 4.191 4.340 0.002 0.000 0.247 76 R C 2.108 178.365 176.300 -0.073 0.000 1.151 76 R CA 2.141 58.189 56.100 -0.087 0.000 0.971 76 R CB -0.319 29.941 30.300 -0.066 0.000 0.866 76 R HN 0.566 nan 8.270 nan 0.000 0.447 77 S N -0.132 115.511 115.700 -0.094 0.000 2.603 77 S HA -0.060 4.411 4.470 0.002 0.000 0.220 77 S C 0.452 175.037 174.600 -0.024 0.000 0.967 77 S CA 0.511 58.679 58.200 -0.054 0.000 0.920 77 S CB -0.085 63.085 63.200 -0.051 0.000 0.773 77 S HN 0.602 nan 8.310 nan 0.000 0.529 78 N N 0.751 119.428 118.700 -0.038 0.000 2.780 78 N HA -0.258 4.483 4.740 0.002 0.000 0.247 78 N C -0.869 174.774 175.510 0.222 0.000 1.076 78 N CA 0.750 53.855 53.050 0.092 0.000 0.688 78 N CB -2.799 35.737 38.487 0.082 0.000 0.957 78 N HN 0.552 nan 8.380 nan 0.000 0.551 79 Y N -2.324 117.973 120.300 -0.005 0.000 3.037 79 Y HA -0.284 4.267 4.550 0.001 0.000 0.204 79 Y C 0.459 176.352 175.900 -0.012 0.000 1.275 79 Y CA 1.208 59.303 58.100 -0.008 0.000 1.066 79 Y CB -2.345 36.108 38.460 -0.011 0.000 1.305 79 Y HN 0.330 nan 8.280 nan 0.000 0.499 80 T N 3.173 117.775 114.554 0.080 0.000 2.761 80 T HA 0.353 4.704 4.350 0.002 0.000 0.296 80 T C -1.277 173.445 174.700 0.037 0.000 0.934 80 T CA -0.966 61.163 62.100 0.049 0.000 1.091 80 T CB 1.056 69.937 68.868 0.021 0.000 0.896 80 T HN 0.214 nan 8.240 nan 0.000 0.515 81 P HA 0.457 nan 4.420 nan 0.000 0.282 81 P C -0.320 176.985 177.300 0.008 0.000 1.259 81 P CA -0.821 62.288 63.100 0.014 0.000 0.826 81 P CB 1.271 32.969 31.700 -0.003 0.000 1.064 82 I N 0.671 121.246 120.570 0.008 0.000 2.575 82 I HA 0.068 4.239 4.170 0.002 0.000 0.285 82 I C -0.061 176.074 176.117 0.029 0.000 1.085 82 I CA 0.076 61.389 61.300 0.023 0.000 1.403 82 I CB 0.734 38.755 38.000 0.035 0.000 1.409 82 I HN 0.296 nan 8.210 nan 0.000 0.557 83 T N 6.927 121.506 114.554 0.041 0.000 2.728 83 T HA 0.217 4.568 4.350 0.002 0.000 0.296 83 T C -0.091 174.664 174.700 0.092 0.000 0.940 83 T CA -0.565 61.565 62.100 0.049 0.000 1.013 83 T CB -0.109 68.782 68.868 0.038 0.000 0.912 83 T HN 0.490 nan 8.240 nan 0.000 0.484 84 N N 2.591 121.363 118.700 0.120 0.000 2.412 84 N HA 0.090 4.831 4.740 0.002 0.000 0.258 84 N C -0.560 175.073 175.510 0.204 0.000 1.236 84 N CA 0.052 53.235 53.050 0.222 0.000 0.882 84 N CB 0.744 39.365 38.487 0.223 0.000 1.066 84 N HN 0.278 nan 8.380 nan 0.000 0.465 85 V N 4.955 125.018 119.914 0.247 0.000 2.349 85 V HA 0.286 4.407 4.120 0.002 0.000 0.284 85 V C -1.958 174.197 176.094 0.101 0.000 1.014 85 V CA -1.595 60.787 62.300 0.136 0.000 0.826 85 V CB 1.792 33.662 31.823 0.078 0.000 1.009 85 V HN 0.575 nan 8.190 nan 0.000 0.431 86 P HA 0.264 nan 4.420 nan 0.000 0.272 86 P C -2.674 174.560 177.300 -0.111 0.000 1.223 86 P CA -1.384 61.713 63.100 -0.005 0.000 0.784 86 P CB 0.567 32.301 31.700 0.057 0.000 0.923 87 P HA 0.236 nan 4.420 nan 0.000 0.276 87 P C -0.481 176.720 177.300 -0.164 0.000 1.244 87 P CA -0.148 62.838 63.100 -0.190 0.000 0.801 87 P CB 1.003 32.429 31.700 -0.456 0.000 1.006 88 E N 0.404 120.508 120.200 -0.161 0.000 2.109 88 E HA 0.345 4.696 4.350 0.002 0.000 0.278 88 E C -0.692 175.766 176.600 -0.237 0.000 0.954 88 E CA -0.825 55.480 56.400 -0.158 0.000 0.779 88 E CB 1.354 30.973 29.700 -0.135 0.000 1.093 88 E HN 0.178 nan 8.360 nan 0.000 0.401 89 V N 3.203 123.001 119.914 -0.193 0.000 2.483 89 V HA 0.388 4.508 4.120 0.002 0.000 0.295 89 V C -0.004 176.028 176.094 -0.103 0.000 1.035 89 V CA -0.442 61.733 62.300 -0.207 0.000 0.896 89 V CB 1.881 33.577 31.823 -0.211 0.000 0.986 89 V HN 0.668 nan 8.190 nan 0.000 0.447 90 T N 3.656 118.174 114.554 -0.059 0.000 2.921 90 T HA 0.550 4.901 4.350 0.002 0.000 0.297 90 T C -0.714 174.048 174.700 0.103 0.000 1.013 90 T CA -0.427 61.711 62.100 0.064 0.000 0.990 90 T CB 1.811 70.777 68.868 0.164 0.000 1.023 90 T HN 0.322 nan 8.240 nan 0.000 0.447 91 V N 5.469 125.457 119.914 0.124 0.000 2.417 91 V HA 0.748 4.869 4.120 0.002 0.000 0.291 91 V C -0.081 176.116 176.094 0.172 0.000 1.024 91 V CA -0.645 61.750 62.300 0.159 0.000 0.861 91 V CB 1.007 32.942 31.823 0.187 0.000 0.985 91 V HN 0.805 nan 8.190 nan 0.000 0.436 92 L N 2.735 124.026 121.223 0.113 0.000 2.503 92 L HA 0.996 5.337 4.340 0.002 0.000 0.248 92 L C -0.340 176.487 176.870 -0.072 0.000 1.126 92 L CA -0.754 54.126 54.840 0.067 0.000 0.929 92 L CB 2.415 44.544 42.059 0.116 0.000 1.544 92 L HN 0.575 nan 8.230 nan 0.000 0.404 93 T N -3.750 110.763 114.554 -0.070 0.000 2.932 93 T HA 0.345 4.696 4.350 0.002 0.000 0.289 93 T C 0.474 175.176 174.700 0.004 0.000 1.039 93 T CA -0.721 61.322 62.100 -0.096 0.000 1.024 93 T CB 1.663 70.455 68.868 -0.126 0.000 1.090 93 T HN 0.664 nan 8.240 nan 0.000 0.496 94 N N 0.831 119.537 118.700 0.011 0.000 2.137 94 N HA -0.095 4.646 4.740 0.002 0.000 0.190 94 N C 0.756 176.272 175.510 0.010 0.000 1.017 94 N CA 1.699 54.758 53.050 0.015 0.000 0.859 94 N CB -0.026 38.455 38.487 -0.009 0.000 1.002 94 N HN 0.899 nan 8.380 nan 0.000 0.428 95 S N -1.315 114.389 115.700 0.007 0.000 2.688 95 S HA 0.507 4.978 4.470 0.002 0.000 0.275 95 S C -3.081 171.540 174.600 0.035 0.000 1.175 95 S CA -1.295 56.915 58.200 0.016 0.000 0.818 95 S CB 1.716 64.914 63.200 -0.003 0.000 1.157 95 S HN -0.203 nan 8.310 nan 0.000 0.482 96 P HA 0.228 nan 4.420 nan 0.000 0.263 96 P C -0.767 176.573 177.300 0.067 0.000 1.195 96 P CA -0.158 62.983 63.100 0.069 0.000 0.762 96 P CB 0.234 31.967 31.700 0.054 0.000 0.799 97 V N 4.587 124.576 119.914 0.125 0.000 2.614 97 V HA 0.090 4.211 4.120 0.002 0.000 0.291 97 V C 0.696 176.845 176.094 0.092 0.000 1.049 97 V CA 0.421 62.797 62.300 0.125 0.000 1.038 97 V CB 0.270 32.276 31.823 0.305 0.000 0.980 97 V HN 0.532 nan 8.190 nan 0.000 0.481 98 E N 3.913 124.135 120.200 0.036 0.000 2.224 98 E HA 0.450 4.801 4.350 0.002 0.000 0.265 98 E C -1.070 175.534 176.600 0.007 0.000 0.878 98 E CA -0.772 55.642 56.400 0.023 0.000 0.759 98 E CB 2.186 31.885 29.700 -0.001 0.000 1.164 98 E HN 0.533 nan 8.360 nan 0.000 0.414 99 L N 3.794 125.036 121.223 0.031 0.000 2.490 99 L HA 0.105 4.446 4.340 0.002 0.000 0.274 99 L C 0.798 177.665 176.870 -0.004 0.000 1.201 99 L CA 0.076 54.934 54.840 0.030 0.000 0.869 99 L CB 0.053 42.139 42.059 0.045 0.000 1.123 99 L HN 0.595 nan 8.230 nan 0.000 0.484 100 R N 0.932 121.420 120.500 -0.020 0.000 3.774 100 R HA -0.126 4.215 4.340 0.002 0.000 0.320 100 R C -0.829 175.434 176.300 -0.062 0.000 1.175 100 R CA 0.527 56.607 56.100 -0.033 0.000 0.849 100 R CB -1.659 28.634 30.300 -0.011 0.000 1.365 100 R HN 0.644 nan 8.270 nan 0.000 0.502 101 E N 0.165 120.305 120.200 -0.100 0.000 2.283 101 E HA 0.344 4.695 4.350 0.002 0.000 0.258 101 E C -2.541 173.939 176.600 -0.199 0.000 0.893 101 E CA -2.338 53.993 56.400 -0.115 0.000 0.798 101 E CB 1.878 31.529 29.700 -0.083 0.000 1.242 101 E HN -0.152 nan 8.360 nan 0.000 0.414 102 P HA -0.068 nan 4.420 nan 0.000 0.263 102 P C -0.111 176.998 177.300 -0.317 0.000 1.168 102 P CA 0.616 63.551 63.100 -0.274 0.000 0.759 102 P CB 0.594 32.190 31.700 -0.174 0.000 0.782 103 N N 1.451 119.859 118.700 -0.486 0.000 3.204 103 N HA 0.552 5.293 4.740 0.002 0.000 0.285 103 N C -1.891 173.487 175.510 -0.220 0.000 1.536 103 N CA -0.495 52.327 53.050 -0.379 0.000 0.832 103 N CB 1.776 39.986 38.487 -0.462 0.000 1.645 103 N HN -0.013 nan 8.380 nan 0.000 0.586 104 V N 1.381 121.291 119.914 -0.008 0.000 2.760 104 V HA 0.522 4.643 4.120 0.002 0.000 0.309 104 V C -0.466 175.624 176.094 -0.006 0.000 1.077 104 V CA -0.697 61.633 62.300 0.049 0.000 0.910 104 V CB 2.031 33.854 31.823 -0.001 0.000 1.008 104 V HN 0.465 nan 8.190 nan 0.000 0.424 105 L N 5.109 126.175 121.223 -0.261 0.000 2.287 105 L HA 0.605 4.946 4.340 0.002 0.000 0.287 105 L C -0.818 175.968 176.870 -0.141 0.000 1.022 105 L CA -0.336 54.203 54.840 -0.503 0.000 0.814 105 L CB 1.521 42.896 42.059 -1.140 0.000 1.217 105 L HN 0.518 nan 8.230 nan 0.000 0.420 106 I N 3.089 123.708 120.570 0.082 0.000 2.339 106 I HA 0.222 4.393 4.170 0.002 0.000 0.290 106 I C -0.342 175.960 176.117 0.308 0.000 0.994 106 I CA -0.322 61.117 61.300 0.231 0.000 1.191 106 I CB 1.777 39.918 38.000 0.235 0.000 1.343 106 I HN 0.523 nan 8.210 nan 0.000 0.458 107 c N 7.753 126.547 118.600 0.323 0.000 2.239 107 c HA 0.439 5.010 4.570 0.002 0.000 0.323 107 c C -0.322 173.812 174.090 0.073 0.000 1.205 107 c CA -0.580 55.800 56.329 0.084 0.000 1.584 107 c CB -0.577 41.753 42.510 -0.301 0.000 2.201 107 c HN 0.609 nan 8.230 nan 0.000 0.475 108 F N 7.891 127.759 119.950 -0.136 0.000 2.350 108 F HA 0.626 5.154 4.527 0.001 0.000 0.365 108 F C -0.218 175.423 175.800 -0.266 0.000 1.122 108 F CA -1.406 56.410 58.000 -0.305 0.000 1.139 108 F CB 0.436 39.289 39.000 -0.244 0.000 1.220 108 F HN 0.478 nan 8.300 nan 0.000 0.499 109 I N 5.801 125.966 120.570 -0.675 0.000 2.304 109 I HA 0.297 4.468 4.170 0.002 0.000 0.291 109 I C -0.586 175.122 176.117 -0.682 0.000 1.018 109 I CA -0.283 60.659 61.300 -0.597 0.000 1.260 109 I CB 1.115 38.860 38.000 -0.425 0.000 1.390 109 I HN 0.443 nan 8.210 nan 0.000 0.475 110 D N 5.123 125.162 120.400 -0.601 0.000 2.581 110 D HA 0.375 5.016 4.640 0.002 0.000 0.232 110 D C -0.839 175.414 176.300 -0.078 0.000 1.143 110 D CA -0.733 53.002 54.000 -0.442 0.000 0.881 110 D CB 1.416 41.725 40.800 -0.819 0.000 1.500 110 D HN 0.394 nan 8.370 nan 0.000 0.458 111 K N 1.023 121.364 120.400 -0.100 0.000 3.244 111 K HA -0.181 4.140 4.320 0.002 0.000 0.270 111 K C -0.874 175.711 176.600 -0.026 0.000 1.016 111 K CA 0.721 56.949 56.287 -0.097 0.000 0.754 111 K CB -1.882 30.575 32.500 -0.072 0.000 1.326 111 K HN 0.386 nan 8.250 nan 0.000 0.465 112 F N -2.731 117.155 119.950 -0.107 0.000 2.629 112 F HA 0.845 5.373 4.527 0.001 0.000 0.316 112 F C -0.269 175.541 175.800 0.017 0.000 1.081 112 F CA -0.965 56.933 58.000 -0.170 0.000 0.954 112 F CB 2.461 41.203 39.000 -0.430 0.000 1.337 112 F HN -0.126 nan 8.300 nan 0.000 0.474 113 T N 2.046 116.715 114.554 0.191 0.000 2.957 113 T HA 0.476 4.827 4.350 0.002 0.000 0.336 113 T C -3.199 171.737 174.700 0.393 0.000 1.462 113 T CA -1.237 61.020 62.100 0.261 0.000 1.073 113 T CB 2.072 71.060 68.868 0.200 0.000 1.319 113 T HN 0.661 nan 8.240 nan 0.000 0.485 114 P HA 0.350 nan 4.420 nan 0.000 0.275 114 P C -2.660 174.557 177.300 -0.137 0.000 1.266 114 P CA -1.455 61.673 63.100 0.047 0.000 0.793 114 P CB -0.217 31.503 31.700 0.033 0.000 1.074 115 P HA 0.105 nan 4.420 nan 0.000 0.230 115 P C -0.785 175.811 177.300 -1.173 0.000 1.791 115 P CA 0.149 62.350 63.100 -1.499 0.000 1.020 115 P CB -0.334 29.784 31.700 -2.636 0.000 1.977 116 V N 2.586 122.226 119.914 -0.456 0.000 2.567 116 V HA 0.370 4.491 4.120 0.002 0.000 0.298 116 V C -0.169 175.767 176.094 -0.264 0.000 1.047 116 V CA -0.780 61.292 62.300 -0.379 0.000 0.880 116 V CB 2.543 33.936 31.823 -0.717 0.000 1.009 116 V HN 0.154 nan 8.190 nan 0.000 0.429 117 V N 4.402 124.269 119.914 -0.078 0.000 3.049 117 V HA 0.710 4.831 4.120 0.002 0.000 0.309 117 V C -1.499 174.472 176.094 -0.205 0.000 1.148 117 V CA -0.492 61.677 62.300 -0.218 0.000 0.990 117 V CB 2.913 34.541 31.823 -0.326 0.000 1.039 117 V HN 0.861 nan 8.190 nan 0.000 0.430 118 N N 3.160 121.702 118.700 -0.264 0.000 2.483 118 N HA 0.602 5.343 4.740 0.002 0.000 0.267 118 N C -1.156 174.183 175.510 -0.286 0.000 0.998 118 N CA -0.127 52.793 53.050 -0.217 0.000 0.918 118 N CB 1.837 40.218 38.487 -0.176 0.000 1.215 118 N HN 0.486 nan 8.380 nan 0.000 0.500 119 V N 1.645 121.351 119.914 -0.347 0.000 2.495 119 V HA 0.596 4.716 4.120 0.002 0.000 0.298 119 V C 0.024 175.906 176.094 -0.353 0.000 1.031 119 V CA -0.477 61.521 62.300 -0.503 0.000 0.871 119 V CB 1.837 33.064 31.823 -0.993 0.000 0.988 119 V HN 0.532 nan 8.190 nan 0.000 0.432 120 T N 3.277 117.628 114.554 -0.337 0.000 2.848 120 T HA 0.450 4.801 4.350 0.002 0.000 0.285 120 T C -1.010 173.574 174.700 -0.194 0.000 0.995 120 T CA -0.368 61.630 62.100 -0.170 0.000 0.970 120 T CB 1.077 69.895 68.868 -0.083 0.000 0.976 120 T HN 0.580 nan 8.240 nan 0.000 0.441 121 W N 3.030 124.338 121.300 0.014 0.000 2.351 121 W HA 0.635 5.296 4.660 0.001 0.000 0.311 121 W C -0.530 176.028 176.519 0.066 0.000 1.168 121 W CA -0.861 56.514 57.345 0.049 0.000 1.200 121 W CB 0.765 30.271 29.460 0.075 0.000 1.221 121 W HN 0.339 nan 8.180 nan 0.000 0.519 122 L N 4.354 125.781 121.223 0.339 0.000 2.343 122 L HA 0.509 4.850 4.340 0.002 0.000 0.278 122 L C 0.019 176.965 176.870 0.127 0.000 0.996 122 L CA -1.052 53.900 54.840 0.187 0.000 0.831 122 L CB 1.551 43.670 42.059 0.100 0.000 1.232 122 L HN 0.351 nan 8.230 nan 0.000 0.413 123 R N 3.845 124.356 120.500 0.019 0.000 2.229 123 R HA 0.276 4.617 4.340 0.002 0.000 0.328 123 R C -0.128 176.071 176.300 -0.167 0.000 1.009 123 R CA -0.426 55.512 56.100 -0.269 0.000 0.864 123 R CB 0.532 30.729 30.300 -0.170 0.000 1.085 123 R HN 0.688 nan 8.270 nan 0.000 0.453 124 N N 3.477 122.049 118.700 -0.213 0.000 2.707 124 N HA -0.230 4.511 4.740 0.002 0.000 0.253 124 N C 0.642 176.132 175.510 -0.032 0.000 0.998 124 N CA 1.536 54.531 53.050 -0.093 0.000 0.751 124 N CB -1.068 37.372 38.487 -0.078 0.000 0.920 124 N HN 1.085 nan 8.380 nan 0.000 0.539 125 G N -1.343 107.451 108.800 -0.010 0.000 2.220 125 G HA2 -0.377 3.584 3.960 0.002 0.000 0.269 125 G HA3 -0.377 3.584 3.960 0.002 0.000 0.269 125 G C 0.050 174.962 174.900 0.020 0.000 0.977 125 G CA 1.019 46.128 45.100 0.015 0.000 0.634 125 G HN 0.542 nan 8.290 nan 0.000 0.539 126 K N 1.911 122.321 120.400 0.016 0.000 2.213 126 K HA 0.431 4.752 4.320 0.002 0.000 0.270 126 K C -2.286 174.347 176.600 0.056 0.000 1.002 126 K CA -1.999 54.306 56.287 0.029 0.000 0.868 126 K CB 2.089 34.601 32.500 0.021 0.000 1.093 126 K HN 0.065 nan 8.250 nan 0.000 0.454 127 P HA -0.063 nan 4.420 nan 0.000 0.266 127 P C -0.586 176.785 177.300 0.118 0.000 1.193 127 P CA -0.080 63.080 63.100 0.100 0.000 0.770 127 P CB 0.600 32.346 31.700 0.077 0.000 0.836 128 V N 1.876 121.896 119.914 0.176 0.000 2.604 128 V HA 0.448 4.569 4.120 0.002 0.000 0.305 128 V C 1.083 177.280 176.094 0.172 0.000 1.043 128 V CA -0.361 62.038 62.300 0.166 0.000 0.888 128 V CB 1.488 33.429 31.823 0.197 0.000 0.995 128 V HN 0.686 nan 8.190 nan 0.000 0.429 129 T N -1.563 113.064 114.554 0.121 0.000 2.969 129 T HA 0.060 4.411 4.350 0.002 0.000 0.258 129 T C 0.743 175.491 174.700 0.080 0.000 0.962 129 T CA 0.020 62.189 62.100 0.115 0.000 0.903 129 T CB 0.148 69.075 68.868 0.098 0.000 1.177 129 T HN 0.545 nan 8.240 nan 0.000 0.511 130 T N 3.089 117.680 114.554 0.061 0.000 2.758 130 T HA 0.401 4.752 4.350 0.002 0.000 0.281 130 T C 1.496 176.207 174.700 0.019 0.000 0.963 130 T CA 1.051 63.175 62.100 0.040 0.000 1.201 130 T CB -0.326 68.565 68.868 0.039 0.000 0.906 130 T HN 0.774 nan 8.240 nan 0.000 0.528 131 G N 2.528 111.340 108.800 0.020 0.000 2.168 131 G HA2 -0.264 3.697 3.960 0.002 0.000 0.263 131 G HA3 -0.264 3.697 3.960 0.002 0.000 0.263 131 G C 0.388 175.294 174.900 0.011 0.000 0.977 131 G CA 0.164 45.267 45.100 0.005 0.000 0.659 131 G HN 1.228 nan 8.290 nan 0.000 0.533 132 V N -0.781 119.156 119.914 0.039 0.000 2.924 132 V HA 0.835 4.956 4.120 0.002 0.000 0.305 132 V C 0.421 176.587 176.094 0.119 0.000 1.073 132 V CA 0.405 62.755 62.300 0.084 0.000 1.098 132 V CB 1.487 33.413 31.823 0.172 0.000 1.000 132 V HN 1.726 nan 8.190 nan 0.000 0.484 133 S N 2.311 118.115 115.700 0.173 0.000 2.671 133 S HA 0.852 5.323 4.470 0.002 0.000 0.277 133 S C -0.931 173.765 174.600 0.159 0.000 1.165 133 S CA -0.369 57.919 58.200 0.146 0.000 0.822 133 S CB 2.239 65.503 63.200 0.106 0.000 1.150 133 S HN 1.380 nan 8.310 nan 0.000 0.479 134 E N -0.597 119.616 120.200 0.022 0.000 2.423 134 E HA 0.562 4.913 4.350 0.002 0.000 0.280 134 E C -1.062 175.499 176.600 -0.065 0.000 1.030 134 E CA -1.097 55.158 56.400 -0.241 0.000 0.812 134 E CB 1.185 30.311 29.700 -0.955 0.000 1.313 134 E HN 0.787 nan 8.360 nan 0.000 0.456 135 T N -1.752 112.784 114.554 -0.031 0.000 2.897 135 T HA 0.593 4.944 4.350 0.002 0.000 0.278 135 T C 0.899 175.511 174.700 -0.148 0.000 0.981 135 T CA -0.245 61.871 62.100 0.026 0.000 0.973 135 T CB 1.097 70.090 68.868 0.207 0.000 1.092 135 T HN 0.656 nan 8.240 nan 0.000 0.543 136 V N -1.584 118.230 119.914 -0.167 0.000 3.441 136 V HA 0.550 4.671 4.120 0.002 0.000 0.300 136 V C 0.014 176.009 176.094 -0.166 0.000 1.062 136 V CA -1.287 60.864 62.300 -0.248 0.000 1.064 136 V CB -0.513 31.148 31.823 -0.271 0.000 1.197 136 V HN 0.741 nan 8.190 nan 0.000 0.451 137 F N 1.592 121.629 119.950 0.144 0.000 2.506 137 F HA 0.469 4.997 4.527 0.001 0.000 0.371 137 F C 0.426 176.393 175.800 0.278 0.000 1.078 137 F CA -0.083 58.057 58.000 0.232 0.000 1.195 137 F CB -0.014 39.089 39.000 0.171 0.000 1.099 137 F HN 0.249 nan 8.300 nan 0.000 0.548 138 L N 6.373 127.832 121.223 0.393 0.000 2.312 138 L HA 0.421 4.761 4.340 0.002 0.000 0.281 138 L C -2.030 174.986 176.870 0.244 0.000 1.070 138 L CA -2.246 52.767 54.840 0.289 0.000 0.805 138 L CB 0.879 43.102 42.059 0.273 0.000 1.174 138 L HN 0.349 nan 8.230 nan 0.000 0.434 139 P HA 0.198 nan 4.420 nan 0.000 0.271 139 P C -0.926 176.305 177.300 -0.115 0.000 1.233 139 P CA -0.243 62.825 63.100 -0.053 0.000 0.789 139 P CB 1.073 32.748 31.700 -0.042 0.000 0.951 140 R N 0.276 120.625 120.500 -0.251 0.000 2.867 140 R HA 0.218 4.559 4.340 0.002 0.000 0.268 140 R C 1.294 177.421 176.300 -0.288 0.000 1.014 140 R CA -0.756 55.212 56.100 -0.221 0.000 0.946 140 R CB 1.269 31.417 30.300 -0.254 0.000 1.208 140 R HN 0.371 nan 8.270 nan 0.000 0.477 141 E N 1.034 121.075 120.200 -0.265 0.000 2.204 141 E HA -0.143 4.208 4.350 0.002 0.000 0.194 141 E C 0.646 176.881 176.600 -0.610 0.000 0.989 141 E CA 1.338 57.526 56.400 -0.354 0.000 0.824 141 E CB 0.013 29.581 29.700 -0.219 0.000 0.756 141 E HN 0.585 nan 8.360 nan 0.000 0.477 142 D N -0.890 119.238 120.400 -0.454 0.000 2.352 142 D HA -0.099 4.542 4.640 0.002 0.000 0.232 142 D C -0.187 175.833 176.300 -0.466 0.000 1.055 142 D CA 0.110 53.856 54.000 -0.422 0.000 0.891 142 D CB -0.642 40.022 40.800 -0.228 0.000 0.897 142 D HN 0.284 nan 8.370 nan 0.000 0.529 143 H N -2.199 116.722 119.070 -0.247 0.000 3.080 143 H HA -0.143 4.414 4.556 0.002 0.000 0.254 143 H C -0.054 174.945 175.328 -0.549 0.000 1.179 143 H CA 0.451 56.288 56.048 -0.351 0.000 1.144 143 H CB -1.890 27.739 29.762 -0.222 0.000 1.261 143 H HN 0.256 nan 8.280 nan 0.000 0.333 144 L N -0.387 120.545 121.223 -0.485 0.000 2.569 144 L HA 0.572 4.913 4.340 0.002 0.000 0.247 144 L C 0.476 176.812 176.870 -0.890 0.000 1.135 144 L CA -0.724 53.802 54.840 -0.523 0.000 0.812 144 L CB 0.461 42.348 42.059 -0.287 0.000 1.431 144 L HN -0.065 nan 8.230 nan 0.000 0.499 145 F N -1.000 118.608 119.950 -0.570 0.000 2.618 145 F HA 0.647 5.175 4.527 0.002 0.000 0.332 145 F C -0.115 175.321 175.800 -0.607 0.000 1.061 145 F CA -0.782 56.857 58.000 -0.603 0.000 0.974 145 F CB 1.647 40.211 39.000 -0.728 0.000 1.310 145 F HN 0.167 nan 8.300 nan 0.000 0.491 146 R N 0.661 121.168 120.500 0.012 0.000 2.837 146 R HA 0.727 5.068 4.340 0.002 0.000 0.271 146 R C -1.428 175.028 176.300 0.260 0.000 0.993 146 R CA -1.165 55.010 56.100 0.126 0.000 0.931 146 R CB 2.696 33.139 30.300 0.238 0.000 1.206 146 R HN 0.608 nan 8.270 nan 0.000 0.474 147 K N 1.517 122.011 120.400 0.155 0.000 2.587 147 K HA 0.416 4.737 4.320 0.002 0.000 0.276 147 K C -1.823 174.770 176.600 -0.011 0.000 0.956 147 K CA -0.595 55.769 56.287 0.129 0.000 0.857 147 K CB 1.332 33.879 32.500 0.079 0.000 1.431 147 K HN 0.321 nan 8.250 nan 0.000 0.420 148 F N 1.386 121.397 119.950 0.101 0.000 2.540 148 F HA 0.425 4.953 4.527 0.001 0.000 0.317 148 F C -0.363 175.263 175.800 -0.290 0.000 1.104 148 F CA -0.602 57.361 58.000 -0.062 0.000 0.913 148 F CB 1.794 40.651 39.000 -0.238 0.000 1.170 148 F HN 0.454 nan 8.300 nan 0.000 0.450 149 H N 1.208 120.170 119.070 -0.180 0.000 2.538 149 H HA 0.561 5.118 4.556 0.001 0.000 0.353 149 H C -1.501 173.835 175.328 0.013 0.000 1.109 149 H CA -0.980 55.056 56.048 -0.020 0.000 1.192 149 H CB 1.445 31.230 29.762 0.038 0.000 1.555 149 H HN 0.429 nan 8.280 nan 0.000 0.518 150 Y N 1.891 122.448 120.300 0.429 0.000 2.376 150 Y HA 0.412 4.962 4.550 0.001 0.000 0.340 150 Y C -0.901 174.907 175.900 -0.153 0.000 0.965 150 Y CA -1.001 57.193 58.100 0.158 0.000 1.078 150 Y CB 1.671 40.158 38.460 0.046 0.000 1.193 150 Y HN 0.388 nan 8.280 nan 0.000 0.452 151 L N 6.426 127.398 121.223 -0.419 0.000 2.377 151 L HA 0.646 4.987 4.340 0.002 0.000 0.270 151 L C -2.984 173.673 176.870 -0.354 0.000 0.991 151 L CA -2.483 51.928 54.840 -0.715 0.000 0.851 151 L CB 1.493 42.539 42.059 -1.688 0.000 1.218 151 L HN 0.281 nan 8.230 nan 0.000 0.420 152 P HA 0.311 nan 4.420 nan 0.000 0.271 152 P C -1.337 175.962 177.300 -0.001 0.000 1.226 152 P CA 0.217 63.277 63.100 -0.067 0.000 0.765 152 P CB 0.393 32.049 31.700 -0.073 0.000 0.835 153 F N 2.892 122.675 119.950 -0.280 0.000 2.692 153 F HA 0.755 5.283 4.527 0.001 0.000 0.320 153 F C -2.149 173.565 175.800 -0.143 0.000 1.123 153 F CA -1.908 55.951 58.000 -0.236 0.000 0.961 153 F CB 0.768 39.496 39.000 -0.453 0.000 1.383 153 F HN 0.050 nan 8.300 nan 0.000 0.483 154 L N 3.441 124.470 121.223 -0.323 0.000 2.353 154 L HA 0.653 4.994 4.340 0.002 0.000 0.270 154 L C -2.713 174.022 176.870 -0.224 0.000 1.003 154 L CA -2.274 52.367 54.840 -0.331 0.000 0.862 154 L CB 0.981 42.974 42.059 -0.109 0.000 1.221 154 L HN 0.371 nan 8.230 nan 0.000 0.430 155 P HA 0.140 nan 4.420 nan 0.000 0.260 155 P C -1.080 176.304 177.300 0.139 0.000 1.172 155 P CA 0.356 63.461 63.100 0.008 0.000 0.760 155 P CB 0.419 32.095 31.700 -0.040 0.000 0.773 156 S N 0.159 116.020 115.700 0.269 0.000 2.533 156 S HA 0.325 4.796 4.470 0.002 0.000 0.271 156 S C 0.980 175.689 174.600 0.182 0.000 1.143 156 S CA -0.110 58.198 58.200 0.180 0.000 0.891 156 S CB 0.966 64.247 63.200 0.135 0.000 1.105 156 S HN 0.400 nan 8.310 nan 0.000 0.468 157 T N -0.483 114.140 114.554 0.115 0.000 2.996 157 T HA -0.077 4.274 4.350 0.002 0.000 0.271 157 T C 0.979 175.722 174.700 0.072 0.000 1.126 157 T CA 1.375 63.523 62.100 0.081 0.000 1.103 157 T CB -0.490 68.409 68.868 0.052 0.000 0.870 157 T HN 0.611 nan 8.240 nan 0.000 0.528 158 E N 1.351 121.602 120.200 0.084 0.000 2.230 158 E HA 0.112 4.463 4.350 0.002 0.000 0.192 158 E C 0.152 176.784 176.600 0.054 0.000 0.987 158 E CA 0.492 56.929 56.400 0.061 0.000 0.841 158 E CB -0.057 29.676 29.700 0.055 0.000 0.783 158 E HN 0.657 nan 8.360 nan 0.000 0.481 159 D N 0.353 120.810 120.400 0.095 0.000 2.198 159 D HA 0.282 4.923 4.640 0.002 0.000 0.247 159 D C 0.023 176.325 176.300 0.005 0.000 1.010 159 D CA -0.519 53.492 54.000 0.018 0.000 0.880 159 D CB 2.501 43.327 40.800 0.043 0.000 1.209 159 D HN -0.145 nan 8.370 nan 0.000 0.451 160 V N -0.561 119.257 119.914 -0.161 0.000 2.864 160 V HA 0.735 4.856 4.120 0.002 0.000 0.314 160 V C -1.505 174.381 176.094 -0.347 0.000 1.073 160 V CA -0.563 61.666 62.300 -0.119 0.000 0.956 160 V CB 1.547 33.388 31.823 0.031 0.000 1.023 160 V HN 0.434 nan 8.190 nan 0.000 0.435 161 Y N 0.504 120.759 120.300 -0.075 0.000 2.576 161 Y HA 0.818 5.369 4.550 0.001 0.000 0.346 161 Y C -0.364 175.520 175.900 -0.027 0.000 1.018 161 Y CA -0.762 57.353 58.100 0.027 0.000 1.050 161 Y CB 2.420 40.944 38.460 0.108 0.000 1.280 161 Y HN 0.753 nan 8.280 nan 0.000 0.474 162 D N 0.354 120.926 120.400 0.286 0.000 2.837 162 D HA 0.220 4.860 4.640 0.002 0.000 0.220 162 D C -1.639 174.735 176.300 0.124 0.000 1.236 162 D CA -0.346 53.766 54.000 0.186 0.000 0.838 162 D CB 2.685 43.572 40.800 0.145 0.000 1.647 162 D HN 0.563 nan 8.370 nan 0.000 0.486 163 c N 2.272 120.805 118.600 -0.112 0.000 2.273 163 c HA 0.540 5.111 4.570 0.002 0.000 0.328 163 c C 0.179 174.067 174.090 -0.336 0.000 1.275 163 c CA -0.508 55.496 56.329 -0.541 0.000 1.704 163 c CB -0.239 41.795 42.510 -0.793 0.000 2.326 163 c HN 0.542 nan 8.230 nan 0.000 0.517 164 R N 4.919 125.227 120.500 -0.320 0.000 2.229 164 R HA 0.678 5.019 4.340 0.002 0.000 0.332 164 R C -1.413 174.713 176.300 -0.291 0.000 0.989 164 R CA -0.310 55.654 56.100 -0.226 0.000 0.842 164 R CB 1.012 31.228 30.300 -0.140 0.000 1.119 164 R HN 0.686 nan 8.270 nan 0.000 0.456 165 V N 4.512 124.266 119.914 -0.267 0.000 2.448 165 V HA 0.300 4.421 4.120 0.002 0.000 0.295 165 V C -0.489 175.469 176.094 -0.226 0.000 1.025 165 V CA -0.712 61.408 62.300 -0.300 0.000 0.859 165 V CB 1.697 33.309 31.823 -0.351 0.000 0.988 165 V HN 0.809 nan 8.190 nan 0.000 0.431 166 E N 4.027 124.088 120.200 -0.232 0.000 2.145 166 E HA 0.484 4.835 4.350 0.002 0.000 0.270 166 E C -0.942 175.523 176.600 -0.225 0.000 0.906 166 E CA -0.475 55.811 56.400 -0.189 0.000 0.761 166 E CB 1.663 31.259 29.700 -0.173 0.000 1.116 166 E HN 0.706 nan 8.360 nan 0.000 0.408 167 H N 3.014 121.912 119.070 -0.286 0.000 2.806 167 H HA 0.065 4.622 4.556 0.002 0.000 0.367 167 H C -0.054 175.187 175.328 -0.145 0.000 1.136 167 H CA -0.712 55.135 56.048 -0.335 0.000 1.178 167 H CB 0.945 30.525 29.762 -0.303 0.000 1.718 167 H HN 0.694 nan 8.280 nan 0.000 0.540 168 W N 2.626 123.530 121.300 -0.661 0.000 2.359 168 W HA -0.072 4.589 4.660 0.001 0.000 0.275 168 W C 1.725 178.134 176.519 -0.183 0.000 1.217 168 W CA 1.472 58.583 57.345 -0.389 0.000 1.196 168 W CB -0.869 28.348 29.460 -0.406 0.000 1.129 168 W HN 0.752 nan 8.180 nan 0.000 0.566 169 G N -0.579 108.331 108.800 0.184 0.000 3.141 169 G HA2 0.265 4.226 3.960 0.002 0.000 0.218 169 G HA3 0.265 4.226 3.960 0.002 0.000 0.218 169 G C 0.199 175.197 174.900 0.163 0.000 1.170 169 G CA -0.335 44.908 45.100 0.239 0.000 0.769 169 G HN -0.049 nan 8.290 nan 0.000 0.546 170 L N 0.511 121.810 121.223 0.127 0.000 2.296 170 L HA 0.320 4.661 4.340 0.002 0.000 0.286 170 L C 0.402 177.294 176.870 0.036 0.000 1.023 170 L CA -0.670 54.205 54.840 0.058 0.000 0.812 170 L CB 1.865 43.938 42.059 0.023 0.000 1.223 170 L HN 0.040 nan 8.230 nan 0.000 0.421 171 D N 1.276 121.688 120.400 0.021 0.000 2.123 171 D HA -0.150 4.491 4.640 0.002 0.000 0.196 171 D C 0.009 176.312 176.300 0.005 0.000 0.992 171 D CA 1.392 55.400 54.000 0.013 0.000 0.833 171 D CB 0.316 41.120 40.800 0.005 0.000 0.954 171 D HN 0.665 nan 8.370 nan 0.000 0.455 172 E N -1.120 119.077 120.200 -0.005 0.000 2.413 172 E HA 0.470 4.821 4.350 0.002 0.000 0.277 172 E C -2.908 173.673 176.600 -0.030 0.000 0.958 172 E CA -2.233 54.159 56.400 -0.014 0.000 0.779 172 E CB 1.130 30.821 29.700 -0.015 0.000 1.278 172 E HN -0.297 nan 8.360 nan 0.000 0.456 173 P HA -0.050 nan 4.420 nan 0.000 0.261 173 P C -1.073 176.186 177.300 -0.068 0.000 1.173 173 P CA -0.106 62.954 63.100 -0.067 0.000 0.760 173 P CB 0.219 31.881 31.700 -0.064 0.000 0.783 174 L N 5.199 126.366 121.223 -0.093 0.000 2.289 174 L HA 0.408 4.749 4.340 0.002 0.000 0.285 174 L C -1.096 175.716 176.870 -0.097 0.000 1.049 174 L CA -0.123 54.664 54.840 -0.088 0.000 0.804 174 L CB 0.439 42.435 42.059 -0.105 0.000 1.195 174 L HN 0.223 nan 8.230 nan 0.000 0.428 175 L N 5.618 126.805 121.223 -0.061 0.000 2.333 175 L HA 0.556 4.897 4.340 0.002 0.000 0.280 175 L C -0.326 176.539 176.870 -0.009 0.000 1.004 175 L CA -0.639 54.177 54.840 -0.040 0.000 0.820 175 L CB 1.393 43.449 42.059 -0.004 0.000 1.247 175 L HN 0.509 nan 8.230 nan 0.000 0.416 176 K N 2.310 122.705 120.400 -0.007 0.000 2.358 176 K HA 0.354 4.675 4.320 0.002 0.000 0.260 176 K C -1.167 175.515 176.600 0.137 0.000 0.956 176 K CA -0.771 55.543 56.287 0.045 0.000 0.834 176 K CB 1.898 34.391 32.500 -0.012 0.000 1.102 176 K HN 0.500 nan 8.250 nan 0.000 0.431 177 H N 0.912 120.032 119.070 0.082 0.000 2.483 177 H HA 0.431 4.988 4.556 0.001 0.000 0.338 177 H C -1.357 174.101 175.328 0.216 0.000 1.152 177 H CA -0.139 55.987 56.048 0.130 0.000 1.264 177 H CB 0.975 30.770 29.762 0.056 0.000 1.510 177 H HN 0.601 nan 8.280 nan 0.000 0.530 178 W N 4.889 125.937 121.300 -0.420 0.000 3.274 178 W HA 0.362 5.023 4.660 0.001 0.000 0.327 178 W C -1.643 174.725 176.519 -0.251 0.000 1.172 178 W CA -0.393 56.840 57.345 -0.187 0.000 1.217 178 W CB 1.146 30.555 29.460 -0.086 0.000 1.376 178 W HN 0.851 nan 8.180 nan 0.000 0.507 179 E N 0.000 119.396 120.200 -1.341 0.000 2.725 179 E HA 0.000 4.351 4.350 0.002 0.000 0.291 179 E CA 0.000 55.775 56.400 -1.042 0.000 0.976 179 E CB 0.000 29.522 29.700 -0.296 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440