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_J 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 0.000 176.530 176.600 -0.117 0.000 1.382 3 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 3 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 4 E N 2.366 122.488 120.200 -0.131 0.000 2.046 4 E HA -0.024 4.326 4.350 0.000 0.000 0.190 4 E C 0.332 176.521 176.600 -0.685 0.000 0.982 4 E CA 0.992 57.196 56.400 -0.327 0.000 0.800 4 E CB 0.241 29.861 29.700 -0.134 0.000 0.756 4 E HN 0.446 nan 8.360 nan 0.000 0.449 5 H N -1.756 117.300 119.070 -0.023 0.000 2.990 5 H HA 0.470 5.026 4.556 0.000 0.000 0.343 5 H C -1.134 174.143 175.328 -0.085 0.000 1.270 5 H CA -0.720 55.266 56.048 -0.103 0.000 1.118 5 H CB 1.923 31.716 29.762 0.053 0.000 1.861 5 H HN -0.175 nan 8.280 nan 0.000 0.544 6 V N 2.361 122.250 119.914 -0.043 0.000 2.711 6 V HA 0.287 4.407 4.120 0.000 0.000 0.304 6 V C -0.401 175.706 176.094 0.023 0.000 1.097 6 V CA -0.522 61.773 62.300 -0.008 0.000 0.906 6 V CB 2.182 33.970 31.823 -0.058 0.000 1.015 6 V HN 0.473 nan 8.190 nan 0.000 0.427 7 I N 5.661 126.313 120.570 0.136 0.000 2.362 7 I HA 0.544 4.714 4.170 0.000 0.000 0.289 7 I C -0.681 175.502 176.117 0.110 0.000 0.994 7 I CA -0.413 61.017 61.300 0.217 0.000 1.158 7 I CB 1.649 39.841 38.000 0.320 0.000 1.315 7 I HN 0.413 nan 8.210 nan 0.000 0.451 8 I N 6.011 126.601 120.570 0.032 0.000 2.389 8 I HA 0.276 4.446 4.170 0.000 0.000 0.288 8 I C -0.224 175.651 176.117 -0.404 0.000 0.999 8 I CA -0.564 60.662 61.300 -0.123 0.000 1.129 8 I CB 1.853 39.791 38.000 -0.103 0.000 1.288 8 I HN 0.599 nan 8.210 nan 0.000 0.444 9 Q N 5.808 125.240 119.800 -0.614 0.000 2.331 9 Q HA 0.679 5.019 4.340 0.000 0.000 0.257 9 Q C -1.175 174.414 176.000 -0.685 0.000 0.957 9 Q CA -0.557 54.520 55.803 -1.210 0.000 0.923 9 Q CB 1.525 29.602 28.738 -1.102 0.000 1.212 9 Q HN 0.806 nan 8.270 nan 0.000 0.443 10 A N 4.834 127.251 122.820 -0.672 0.000 2.343 10 A HA 0.590 4.910 4.320 0.000 0.000 0.308 10 A C -1.254 176.119 177.584 -0.353 0.000 1.092 10 A CA -0.700 51.123 52.037 -0.357 0.000 0.751 10 A CB 1.156 20.041 19.000 -0.192 0.000 1.203 10 A HN 0.856 nan 8.150 nan 0.000 0.452 11 E N 1.004 121.089 120.200 -0.191 0.000 2.392 11 E HA 0.809 5.159 4.350 0.000 0.000 0.269 11 E C -1.246 175.409 176.600 0.092 0.000 0.924 11 E CA -0.723 55.604 56.400 -0.122 0.000 0.784 11 E CB 2.393 32.059 29.700 -0.057 0.000 1.292 11 E HN 0.765 nan 8.360 nan 0.000 0.447 12 F N -0.965 119.044 119.950 0.100 0.000 2.693 12 F HA 0.657 5.184 4.527 0.000 0.000 0.309 12 F C -2.146 173.733 175.800 0.132 0.000 1.129 12 F CA -1.303 56.762 58.000 0.108 0.000 0.948 12 F CB 1.085 40.147 39.000 0.103 0.000 1.315 12 F HN 0.506 nan 8.300 nan 0.000 0.447 13 Y N 2.246 122.831 120.300 0.474 0.000 2.470 13 Y HA 0.738 5.288 4.550 0.000 0.000 0.341 13 Y C -2.055 173.994 175.900 0.248 0.000 1.021 13 Y CA -1.227 57.068 58.100 0.324 0.000 1.025 13 Y CB 2.076 40.632 38.460 0.160 0.000 1.266 13 Y HN 0.952 nan 8.280 nan 0.000 0.448 14 L N 6.363 127.425 121.223 -0.269 0.000 2.381 14 L HA 0.618 4.958 4.340 0.000 0.000 0.274 14 L C -1.765 175.048 176.870 -0.096 0.000 0.988 14 L CA -0.287 54.473 54.840 -0.133 0.000 0.824 14 L CB 1.359 43.300 42.059 -0.198 0.000 1.263 14 L HN 0.647 nan 8.230 nan 0.000 0.410 15 N N 4.809 123.530 118.700 0.034 0.000 2.370 15 N HA 0.591 5.331 4.740 0.000 0.000 0.303 15 N C -2.133 173.390 175.510 0.021 0.000 1.103 15 N CA -1.253 51.838 53.050 0.069 0.000 0.848 15 N CB 1.930 40.492 38.487 0.125 0.000 1.235 15 N HN 0.498 nan 8.380 nan 0.000 0.496 16 P HA 0.186 nan 4.420 nan 0.000 0.257 16 P C -0.591 176.738 177.300 0.049 0.000 1.325 16 P CA 0.229 63.353 63.100 0.041 0.000 0.850 16 P CB 0.337 32.049 31.700 0.019 0.000 1.324 17 D N 0.212 120.635 120.400 0.037 0.000 2.269 17 D HA -0.091 4.549 4.640 0.000 0.000 0.208 17 D C 0.635 176.944 176.300 0.016 0.000 0.963 17 D CA 0.493 54.517 54.000 0.041 0.000 0.864 17 D CB -0.295 40.535 40.800 0.050 0.000 0.936 17 D HN 0.089 nan 8.370 nan 0.000 0.505 18 Q N -0.574 119.216 119.800 -0.017 0.000 2.478 18 Q HA -0.152 4.188 4.340 0.000 0.000 0.286 18 Q C -1.027 174.845 176.000 -0.213 0.000 1.299 18 Q CA 0.238 56.037 55.803 -0.007 0.000 0.826 18 Q CB -1.456 27.386 28.738 0.172 0.000 1.199 18 Q HN 0.158 nan 8.270 nan 0.000 0.451 19 S N -0.350 115.124 115.700 -0.377 0.000 2.437 19 S HA 0.788 5.258 4.470 0.000 0.000 0.305 19 S C 0.271 174.676 174.600 -0.325 0.000 1.109 19 S CA -0.188 57.892 58.200 -0.201 0.000 1.099 19 S CB 1.920 65.114 63.200 -0.011 0.000 1.004 19 S HN 0.446 nan 8.310 nan 0.000 0.475 20 G N 1.011 109.697 108.800 -0.189 0.000 2.537 20 G HA2 0.707 4.668 3.960 0.000 0.000 0.308 20 G HA3 0.707 4.668 3.960 0.000 0.000 0.308 20 G C -1.474 173.189 174.900 -0.394 0.000 1.237 20 G CA -0.612 44.380 45.100 -0.180 0.000 0.968 20 G HN 0.606 nan 8.290 nan 0.000 0.481 21 E N -0.694 119.092 120.200 -0.690 0.000 2.343 21 E HA 0.557 4.907 4.350 0.000 0.000 0.278 21 E C -2.237 174.220 176.600 -0.238 0.000 0.910 21 E CA -0.765 55.283 56.400 -0.587 0.000 0.757 21 E CB 2.503 31.508 29.700 -1.159 0.000 1.218 21 E HN 0.291 nan 8.360 nan 0.000 0.435 22 F N 5.290 125.140 119.950 -0.165 0.000 2.539 22 F HA 0.599 5.126 4.527 0.000 0.000 0.318 22 F C -1.294 174.434 175.800 -0.119 0.000 1.135 22 F CA -0.455 57.481 58.000 -0.106 0.000 0.915 22 F CB 1.370 40.372 39.000 0.003 0.000 1.176 22 F HN 0.587 nan 8.300 nan 0.000 0.440 23 M N 4.391 123.640 119.600 -0.585 0.000 2.773 23 M HA 0.648 5.128 4.480 0.000 0.000 0.270 23 M C -2.376 173.463 176.300 -0.769 0.000 1.238 23 M CA -0.687 54.331 55.300 -0.471 0.000 0.832 23 M CB 1.703 34.197 32.600 -0.177 0.000 1.672 23 M HN 0.291 nan 8.290 nan 0.000 0.480 24 F N 0.418 119.894 119.950 -0.790 0.000 2.522 24 F HA 0.745 5.272 4.527 0.001 0.000 0.324 24 F C -0.646 175.004 175.800 -0.251 0.000 1.077 24 F CA -0.116 57.553 58.000 -0.552 0.000 0.944 24 F CB 1.711 40.320 39.000 -0.652 0.000 1.175 24 F HN 0.724 nan 8.300 nan 0.000 0.468 25 D N 2.431 122.854 120.400 0.038 0.000 2.757 25 D HA 0.225 4.865 4.640 0.000 0.000 0.249 25 D C -1.938 174.479 176.300 0.195 0.000 1.168 25 D CA -0.221 53.835 54.000 0.093 0.000 0.870 25 D CB 1.814 42.617 40.800 0.006 0.000 1.411 25 D HN 0.350 nan 8.370 nan 0.000 0.525 26 F N 3.598 123.597 119.950 0.082 0.000 2.499 26 F HA 0.248 4.775 4.527 0.000 0.000 0.333 26 F C -0.123 175.731 175.800 0.090 0.000 1.138 26 F CA -0.636 57.414 58.000 0.083 0.000 0.945 26 F CB 0.795 39.831 39.000 0.059 0.000 1.181 26 F HN 0.262 nan 8.300 nan 0.000 0.435 27 D N 4.538 124.638 120.400 -0.501 0.000 2.737 27 D HA -0.181 4.460 4.640 0.000 0.000 0.233 27 D C 1.179 177.413 176.300 -0.111 0.000 1.155 27 D CA 1.966 55.735 54.000 -0.386 0.000 0.667 27 D CB -1.105 39.333 40.800 -0.603 0.000 1.060 27 D HN 1.234 nan 8.370 nan 0.000 0.427 28 G N -1.283 107.503 108.800 -0.024 0.000 2.259 28 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 28 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 28 G C -0.181 174.784 174.900 0.108 0.000 1.001 28 G CA 0.084 45.214 45.100 0.051 0.000 0.627 28 G HN 0.417 nan 8.290 nan 0.000 0.501 29 D N 1.142 121.616 120.400 0.123 0.000 2.168 29 D HA 0.388 5.028 4.640 0.000 0.000 0.246 29 D C 0.019 176.443 176.300 0.207 0.000 1.050 29 D CA -0.311 53.789 54.000 0.167 0.000 0.857 29 D CB 1.656 42.580 40.800 0.206 0.000 1.169 29 D HN 0.431 nan 8.370 nan 0.000 0.453 30 E N 2.488 122.806 120.200 0.196 0.000 2.299 30 E HA 0.042 4.392 4.350 0.000 0.000 0.272 30 E C 0.754 177.528 176.600 0.290 0.000 1.043 30 E CA -0.194 56.323 56.400 0.196 0.000 0.895 30 E CB 0.605 30.416 29.700 0.186 0.000 1.011 30 E HN 0.441 nan 8.360 nan 0.000 0.432 31 I N 5.212 125.932 120.570 0.250 0.000 2.400 31 I HA 0.022 4.192 4.170 0.000 0.000 0.248 31 I C 0.463 176.869 176.117 0.482 0.000 1.109 31 I CA 0.598 62.126 61.300 0.381 0.000 1.425 31 I CB -0.045 38.116 38.000 0.268 0.000 1.094 31 I HN 0.497 nan 8.210 nan 0.000 0.425 32 F N -0.625 119.397 119.950 0.120 0.000 2.944 32 F HA 0.457 4.985 4.527 0.000 0.000 0.324 32 F C -1.195 174.612 175.800 0.011 0.000 1.151 32 F CA -1.329 56.611 58.000 -0.099 0.000 0.883 32 F CB 0.736 39.280 39.000 -0.761 0.000 1.341 32 F HN -0.004 nan 8.300 nan 0.000 0.456 33 H N -0.705 118.423 119.070 0.097 0.000 3.042 33 H HA 0.721 5.277 4.556 0.000 0.000 0.346 33 H C -2.249 173.220 175.328 0.234 0.000 1.294 33 H CA -1.058 55.040 56.048 0.084 0.000 1.141 33 H CB 1.384 31.169 29.762 0.038 0.000 1.872 33 H HN 0.730 nan 8.280 nan 0.000 0.541 34 V N 2.144 122.238 119.914 0.299 0.000 2.370 34 V HA 0.035 4.156 4.120 0.000 0.000 0.279 34 V C 0.299 176.520 176.094 0.212 0.000 1.029 34 V CA -0.435 61.969 62.300 0.173 0.000 0.870 34 V CB 1.040 32.960 31.823 0.161 0.000 0.984 34 V HN 0.737 nan 8.190 nan 0.000 0.451 35 D N 5.712 126.178 120.400 0.110 0.000 2.349 35 D HA 0.048 4.688 4.640 0.000 0.000 0.266 35 D C 1.048 177.423 176.300 0.124 0.000 1.293 35 D CA -0.184 53.911 54.000 0.159 0.000 0.926 35 D CB 1.060 41.920 40.800 0.102 0.000 1.090 35 D HN 0.308 nan 8.370 nan 0.000 0.502 36 M N 3.405 123.086 119.600 0.135 0.000 2.086 36 M HA -0.122 4.358 4.480 0.000 0.000 0.261 36 M C 2.045 178.398 176.300 0.089 0.000 1.067 36 M CA 1.038 56.403 55.300 0.108 0.000 1.116 36 M CB -1.497 31.171 32.600 0.113 0.000 1.348 36 M HN 0.515 nan 8.290 nan 0.000 0.407 37 A N 0.553 123.427 122.820 0.090 0.000 1.858 37 A HA -0.160 4.160 4.320 0.000 0.000 0.216 37 A C 2.217 179.839 177.584 0.064 0.000 1.190 37 A CA 1.627 53.709 52.037 0.075 0.000 0.617 37 A CB -0.560 18.485 19.000 0.076 0.000 0.827 37 A HN 0.503 nan 8.150 nan 0.000 0.443 38 K N -0.629 119.811 120.400 0.065 0.000 2.459 38 K HA 0.044 4.365 4.320 0.000 0.000 0.193 38 K C -0.436 176.191 176.600 0.044 0.000 1.030 38 K CA 0.432 56.750 56.287 0.052 0.000 1.026 38 K CB 0.018 32.550 32.500 0.053 0.000 0.809 38 K HN 0.455 nan 8.250 nan 0.000 0.504 39 K N 1.871 122.301 120.400 0.050 0.000 3.257 39 K HA -0.222 4.098 4.320 0.000 0.000 0.270 39 K C -0.895 175.725 176.600 0.033 0.000 0.984 39 K CA 0.987 57.299 56.287 0.041 0.000 0.739 39 K CB -1.609 30.907 32.500 0.028 0.000 1.351 39 K HN 0.534 nan 8.250 nan 0.000 0.463 40 E N -1.546 118.676 120.200 0.037 0.000 2.356 40 E HA 0.399 4.749 4.350 0.000 0.000 0.275 40 E C -0.898 175.702 176.600 0.001 0.000 0.904 40 E CA -1.215 55.199 56.400 0.024 0.000 0.757 40 E CB 1.550 31.264 29.700 0.024 0.000 1.232 40 E HN -0.012 nan 8.360 nan 0.000 0.442 41 T N 1.469 116.018 114.554 -0.009 0.000 2.870 41 T HA 0.263 4.613 4.350 0.000 0.000 0.300 41 T C -0.328 174.256 174.700 -0.194 0.000 0.989 41 T CA -0.294 61.729 62.100 -0.127 0.000 1.139 41 T CB 0.585 69.331 68.868 -0.202 0.000 0.920 41 T HN 0.311 nan 8.240 nan 0.000 0.537 42 V N 4.271 123.990 119.914 -0.325 0.000 2.376 42 V HA 0.313 4.433 4.120 0.000 0.000 0.287 42 V C -0.671 175.315 176.094 -0.179 0.000 1.015 42 V CA -1.194 60.965 62.300 -0.235 0.000 0.834 42 V CB 0.860 32.446 31.823 -0.396 0.000 1.001 42 V HN 0.860 nan 8.190 nan 0.000 0.428 43 W N 3.575 124.938 121.300 0.106 0.000 2.261 43 W HA 0.507 5.167 4.660 0.000 0.000 0.323 43 W C 1.452 178.075 176.519 0.173 0.000 1.243 43 W CA -0.457 57.033 57.345 0.242 0.000 1.210 43 W CB 0.587 30.178 29.460 0.219 0.000 1.149 43 W HN 0.477 nan 8.180 nan 0.000 0.562 44 R N 1.613 122.377 120.500 0.440 0.000 2.081 44 R HA 0.043 4.383 4.340 0.000 0.000 0.235 44 R C 0.003 176.268 176.300 -0.058 0.000 1.131 44 R CA 1.498 57.723 56.100 0.208 0.000 0.960 44 R CB -0.454 30.014 30.300 0.281 0.000 0.856 44 R HN 0.514 nan 8.270 nan 0.000 0.436 45 L N 0.790 121.773 121.223 -0.400 0.000 2.349 45 L HA 0.276 4.617 4.340 0.000 0.000 0.278 45 L C 0.960 177.604 176.870 -0.377 0.000 0.996 45 L CA -0.514 53.944 54.840 -0.636 0.000 0.825 45 L CB 1.891 43.188 42.059 -1.271 0.000 1.243 45 L HN 0.225 nan 8.230 nan 0.000 0.412 46 E N 2.221 122.326 120.200 -0.157 0.000 2.136 46 E HA -0.308 4.042 4.350 0.000 0.000 0.208 46 E C 1.321 177.859 176.600 -0.104 0.000 1.035 46 E CA 2.650 59.012 56.400 -0.064 0.000 0.838 46 E CB 0.268 29.926 29.700 -0.070 0.000 0.748 46 E HN 0.782 nan 8.360 nan 0.000 0.459 47 E N -0.376 119.745 120.200 -0.132 0.000 2.219 47 E HA -0.226 4.124 4.350 0.000 0.000 0.198 47 E C 1.890 178.516 176.600 0.044 0.000 0.998 47 E CA 1.174 57.524 56.400 -0.083 0.000 0.818 47 E CB -0.360 29.347 29.700 0.011 0.000 0.741 47 E HN 0.293 nan 8.360 nan 0.000 0.477 48 F N 1.393 121.298 119.950 -0.075 0.000 2.102 48 F HA -0.012 4.516 4.527 0.000 0.000 0.298 48 F C 2.582 177.962 175.800 -0.699 0.000 1.105 48 F CA 1.284 59.209 58.000 -0.126 0.000 1.239 48 F CB -1.349 37.726 39.000 0.125 0.000 0.991 48 F HN 0.129 nan 8.300 nan 0.000 0.474 49 G N -0.246 108.067 108.800 -0.812 0.000 2.916 49 G HA2 -0.145 3.815 3.960 0.000 0.000 0.205 49 G HA3 -0.145 3.815 3.960 0.000 0.000 0.205 49 G C 1.432 175.931 174.900 -0.669 0.000 1.163 49 G CA 0.018 44.326 45.100 -1.320 0.000 0.821 49 G HN 0.336 nan 8.290 nan 0.000 0.515 50 R N -1.159 118.999 120.500 -0.570 0.000 2.437 50 R HA 0.281 4.622 4.340 0.000 0.000 0.257 50 R C 0.435 176.379 176.300 -0.593 0.000 0.927 50 R CA -0.190 55.580 56.100 -0.550 0.000 1.078 50 R CB 0.289 30.214 30.300 -0.626 0.000 1.161 50 R HN 0.318 nan 8.270 nan 0.000 0.529 51 F N 0.109 119.880 119.950 -0.300 0.000 2.728 51 F HA 0.481 5.008 4.527 0.000 0.000 0.314 51 F C 0.657 176.301 175.800 -0.261 0.000 1.094 51 F CA -0.526 57.331 58.000 -0.239 0.000 1.217 51 F CB 1.002 39.873 39.000 -0.216 0.000 1.056 51 F HN -0.086 nan 8.300 nan 0.000 0.577 52 A N -1.107 121.579 122.820 -0.225 0.000 2.586 52 A HA 0.721 5.042 4.320 0.000 0.000 0.290 52 A C -1.065 176.418 177.584 -0.168 0.000 1.086 52 A CA -0.511 51.425 52.037 -0.168 0.000 0.665 52 A CB 1.252 20.181 19.000 -0.118 0.000 1.279 52 A HN -0.151 nan 8.150 nan 0.000 0.423 53 S N -0.846 114.888 115.700 0.058 0.000 2.564 53 S HA 0.828 5.298 4.470 0.000 0.000 0.274 53 S C -1.972 172.769 174.600 0.235 0.000 1.124 53 S CA -0.333 57.966 58.200 0.164 0.000 0.869 53 S CB 1.214 64.438 63.200 0.040 0.000 1.105 53 S HN 1.568 nan 8.310 nan 0.000 0.472 54 F N 2.587 122.564 119.950 0.044 0.000 2.573 54 F HA 0.449 4.976 4.527 0.000 0.000 0.316 54 F C -0.687 175.043 175.800 -0.116 0.000 1.148 54 F CA -0.499 57.423 58.000 -0.130 0.000 0.940 54 F CB 1.595 40.280 39.000 -0.524 0.000 1.214 54 F HN 0.639 nan 8.300 nan 0.000 0.448 55 E N 5.114 124.732 120.200 -0.970 0.000 2.052 55 E HA 0.422 4.772 4.350 0.000 0.000 0.283 55 E C 0.629 176.830 176.600 -0.666 0.000 1.071 55 E CA 0.260 56.289 56.400 -0.619 0.000 0.851 55 E CB 1.488 30.927 29.700 -0.435 0.000 1.066 55 E HN 0.915 nan 8.360 nan 0.000 0.396 56 A N 5.100 127.797 122.820 -0.204 0.000 1.948 56 A HA -0.266 4.054 4.320 0.000 0.000 0.220 56 A C 1.898 179.438 177.584 -0.072 0.000 1.177 56 A CA 1.302 53.337 52.037 -0.003 0.000 0.636 56 A CB -0.287 18.730 19.000 0.029 0.000 0.815 56 A HN 0.706 nan 8.150 nan 0.000 0.449 57 Q N -0.641 119.090 119.800 -0.114 0.000 2.152 57 Q HA -0.187 4.154 4.340 0.000 0.000 0.206 57 Q C 2.177 178.119 176.000 -0.097 0.000 0.985 57 Q CA 1.670 57.420 55.803 -0.087 0.000 0.863 57 Q CB -1.071 27.617 28.738 -0.082 0.000 0.904 57 Q HN 0.702 nan 8.270 nan 0.000 0.422 58 G N 0.545 109.247 108.800 -0.163 0.000 2.418 58 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 58 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 58 G C 1.563 176.416 174.900 -0.079 0.000 1.158 58 G CA 1.168 46.201 45.100 -0.113 0.000 0.771 58 G HN 0.474 nan 8.290 nan 0.000 0.545 59 A N 0.654 123.355 122.820 -0.199 0.000 1.930 59 A HA 0.111 4.431 4.320 0.000 0.000 0.217 59 A C 2.408 179.923 177.584 -0.114 0.000 1.175 59 A CA 1.218 52.949 52.037 -0.510 0.000 0.627 59 A CB -0.380 18.040 19.000 -0.966 0.000 0.815 59 A HN 0.356 nan 8.150 nan 0.000 0.443 60 L N -0.845 120.346 121.223 -0.053 0.000 2.131 60 L HA -0.182 4.159 4.340 0.000 0.000 0.210 60 L C 2.974 179.861 176.870 0.028 0.000 1.092 60 L CA 0.974 55.822 54.840 0.014 0.000 0.759 60 L CB -0.542 41.523 42.059 0.010 0.000 0.903 60 L HN 0.433 nan 8.230 nan 0.000 0.435 61 A N 0.270 123.100 122.820 0.016 0.000 1.874 61 A HA -0.153 4.167 4.320 0.000 0.000 0.214 61 A C 2.044 179.660 177.584 0.053 0.000 1.189 61 A CA 1.572 53.624 52.037 0.025 0.000 0.615 61 A CB -0.499 18.511 19.000 0.018 0.000 0.830 61 A HN 0.365 nan 8.150 nan 0.000 0.443 62 N N 0.269 119.023 118.700 0.091 0.000 2.104 62 N HA -0.139 4.601 4.740 0.000 0.000 0.190 62 N C 1.337 176.928 175.510 0.135 0.000 1.024 62 N CA 1.396 54.535 53.050 0.148 0.000 0.853 62 N CB -0.395 38.261 38.487 0.283 0.000 1.008 62 N HN 0.330 nan 8.380 nan 0.000 0.424 63 I N 0.989 121.646 120.570 0.146 0.000 2.335 63 I HA -0.152 4.018 4.170 0.000 0.000 0.251 63 I C 2.093 178.226 176.117 0.026 0.000 1.129 63 I CA 0.357 61.745 61.300 0.147 0.000 1.402 63 I CB -1.396 36.721 38.000 0.195 0.000 1.069 63 I HN 0.082 nan 8.210 nan 0.000 0.424 64 A N -0.060 122.761 122.820 0.002 0.000 1.898 64 A HA -0.131 4.189 4.320 0.000 0.000 0.216 64 A C 2.502 180.041 177.584 -0.075 0.000 1.181 64 A CA 1.737 53.736 52.037 -0.063 0.000 0.620 64 A CB -0.932 18.052 19.000 -0.026 0.000 0.819 64 A HN 0.234 nan 8.150 nan 0.000 0.442 65 V N 0.731 120.633 119.914 -0.020 0.000 2.407 65 V HA -0.247 3.873 4.120 0.000 0.000 0.248 65 V C 2.149 178.228 176.094 -0.025 0.000 1.055 65 V CA 2.265 64.558 62.300 -0.012 0.000 1.049 65 V CB -0.886 30.950 31.823 0.022 0.000 0.662 65 V HN 0.485 nan 8.190 nan 0.000 0.455 66 D N 0.098 120.493 120.400 -0.007 0.000 2.084 66 D HA -0.190 4.450 4.640 0.000 0.000 0.194 66 D C 2.146 178.402 176.300 -0.073 0.000 0.990 66 D CA 1.537 55.549 54.000 0.021 0.000 0.826 66 D CB -0.303 40.569 40.800 0.119 0.000 0.971 66 D HN 0.393 nan 8.370 nan 0.000 0.453 67 K N 0.558 120.761 120.400 -0.329 0.000 2.044 67 K HA -0.172 4.148 4.320 0.000 0.000 0.210 67 K C 1.999 178.453 176.600 -0.243 0.000 1.049 67 K CA 1.497 57.402 56.287 -0.636 0.000 0.927 67 K CB -0.097 31.876 32.500 -0.878 0.000 0.713 67 K HN 0.062 nan 8.250 nan 0.000 0.443 68 A N 1.505 124.230 122.820 -0.159 0.000 1.877 68 A HA -0.184 4.136 4.320 0.000 0.000 0.216 68 A C 1.785 179.338 177.584 -0.052 0.000 1.186 68 A CA 1.866 53.852 52.037 -0.084 0.000 0.620 68 A CB -0.674 18.291 19.000 -0.060 0.000 0.822 68 A HN 0.404 nan 8.150 nan 0.000 0.443 69 N N -0.234 118.444 118.700 -0.036 0.000 2.244 69 N HA -0.109 4.631 4.740 0.000 0.000 0.183 69 N C 1.489 176.990 175.510 -0.015 0.000 1.016 69 N CA 1.256 54.295 53.050 -0.019 0.000 0.866 69 N CB -0.539 37.946 38.487 -0.004 0.000 0.980 69 N HN 0.442 nan 8.380 nan 0.000 0.430 70 L N 1.911 123.134 121.223 -0.001 0.000 2.046 70 L HA -0.135 4.205 4.340 0.000 0.000 0.208 70 L C 1.798 178.657 176.870 -0.017 0.000 1.077 70 L CA 1.650 56.503 54.840 0.023 0.000 0.747 70 L CB -0.689 41.436 42.059 0.109 0.000 0.896 70 L HN 0.215 nan 8.230 nan 0.000 0.432 71 E N -0.185 119.998 120.200 -0.028 0.000 2.051 71 E HA -0.254 4.096 4.350 0.000 0.000 0.192 71 E C 2.302 178.854 176.600 -0.081 0.000 0.991 71 E CA 1.813 58.185 56.400 -0.046 0.000 0.799 71 E CB -0.598 29.084 29.700 -0.030 0.000 0.748 71 E HN 0.569 nan 8.360 nan 0.000 0.449 72 I N 0.456 120.990 120.570 -0.060 0.000 2.163 72 I HA -0.258 3.912 4.170 0.000 0.000 0.243 72 I C 2.543 178.608 176.117 -0.087 0.000 1.085 72 I CA 0.915 62.177 61.300 -0.062 0.000 1.347 72 I CB -0.204 37.773 38.000 -0.039 0.000 1.044 72 I HN 0.173 nan 8.210 nan 0.000 0.408 73 M N 0.221 119.775 119.600 -0.076 0.000 2.175 73 M HA -0.142 4.339 4.480 0.000 0.000 0.264 73 M C 2.413 178.634 176.300 -0.132 0.000 1.063 73 M CA 1.924 57.176 55.300 -0.080 0.000 1.119 73 M CB -1.351 31.219 32.600 -0.050 0.000 1.377 73 M HN 0.204 nan 8.290 nan 0.000 0.415 74 T N 0.396 114.842 114.554 -0.180 0.000 2.708 74 T HA -0.155 4.195 4.350 0.000 0.000 0.266 74 T C 1.852 176.209 174.700 -0.572 0.000 1.037 74 T CA 1.475 63.391 62.100 -0.307 0.000 1.146 74 T CB -0.072 68.610 68.868 -0.310 0.000 0.865 74 T HN 0.397 nan 8.240 nan 0.000 0.435 75 K N 0.786 120.828 120.400 -0.596 0.000 2.057 75 K HA -0.016 4.304 4.320 0.000 0.000 0.206 75 K C 2.525 178.999 176.600 -0.210 0.000 1.050 75 K CA 0.887 56.841 56.287 -0.556 0.000 0.935 75 K CB -0.169 32.183 32.500 -0.246 0.000 0.715 75 K HN 0.147 nan 8.250 nan 0.000 0.439 76 R N 1.299 121.714 120.500 -0.142 0.000 2.105 76 R HA -0.140 4.201 4.340 0.000 0.000 0.239 76 R C 2.099 178.366 176.300 -0.054 0.000 1.135 76 R CA 1.993 58.051 56.100 -0.069 0.000 0.967 76 R CB -0.147 30.119 30.300 -0.057 0.000 0.861 76 R HN 0.261 nan 8.270 nan 0.000 0.442 77 S N -0.090 115.561 115.700 -0.082 0.000 2.603 77 S HA 0.019 4.489 4.470 0.000 0.000 0.220 77 S C 0.204 174.803 174.600 -0.002 0.000 0.967 77 S CA 0.240 58.413 58.200 -0.045 0.000 0.920 77 S CB 0.047 63.214 63.200 -0.054 0.000 0.773 77 S HN 0.452 nan 8.310 nan 0.000 0.529 78 N N 0.755 119.464 118.700 0.016 0.000 2.783 78 N HA -0.199 4.541 4.740 0.000 0.000 0.247 78 N C -0.954 174.762 175.510 0.343 0.000 1.089 78 N CA 1.037 54.208 53.050 0.202 0.000 0.690 78 N CB -2.446 36.114 38.487 0.123 0.000 0.991 78 N HN 0.606 nan 8.380 nan 0.000 0.552 79 Y N -3.128 117.168 120.300 -0.007 0.000 3.389 79 Y HA -0.270 4.280 4.550 -0.001 0.000 0.213 79 Y C 0.629 176.521 175.900 -0.014 0.000 1.272 79 Y CA 0.933 59.027 58.100 -0.009 0.000 1.444 79 Y CB -2.696 35.757 38.460 -0.012 0.000 1.445 79 Y HN 0.123 nan 8.280 nan 0.000 0.583 80 T N 3.488 118.083 114.554 0.068 0.000 2.834 80 T HA 0.300 4.651 4.350 0.000 0.000 0.298 80 T C -1.153 173.561 174.700 0.024 0.000 0.966 80 T CA -0.746 61.378 62.100 0.041 0.000 1.141 80 T CB 0.929 69.807 68.868 0.017 0.000 0.905 80 T HN 0.217 nan 8.240 nan 0.000 0.535 81 P HA 0.440 nan 4.420 nan 0.000 0.282 81 P C -0.250 177.047 177.300 -0.003 0.000 1.259 81 P CA -0.815 62.286 63.100 0.001 0.000 0.826 81 P CB 1.253 32.945 31.700 -0.013 0.000 1.064 82 I N 0.667 121.233 120.570 -0.007 0.000 2.634 82 I HA 0.055 4.225 4.170 0.000 0.000 0.284 82 I C 0.028 176.154 176.117 0.015 0.000 1.124 82 I CA 0.080 61.386 61.300 0.010 0.000 1.417 82 I CB 0.721 38.735 38.000 0.023 0.000 1.396 82 I HN 0.288 nan 8.210 nan 0.000 0.571 83 T N 7.012 121.584 114.554 0.031 0.000 2.747 83 T HA 0.189 4.539 4.350 0.000 0.000 0.301 83 T C -0.039 174.711 174.700 0.083 0.000 0.952 83 T CA -0.525 61.599 62.100 0.039 0.000 0.983 83 T CB -0.332 68.555 68.868 0.032 0.000 0.930 83 T HN 0.487 nan 8.240 nan 0.000 0.494 84 N N 2.557 121.320 118.700 0.105 0.000 2.356 84 N HA 0.051 4.791 4.740 0.000 0.000 0.252 84 N C -0.501 175.134 175.510 0.207 0.000 1.241 84 N CA 0.153 53.325 53.050 0.203 0.000 0.861 84 N CB 0.608 39.208 38.487 0.187 0.000 1.075 84 N HN 0.276 nan 8.380 nan 0.000 0.461 85 V N 4.844 124.922 119.914 0.274 0.000 2.376 85 V HA 0.316 4.436 4.120 0.000 0.000 0.287 85 V C -1.987 174.205 176.094 0.163 0.000 1.015 85 V CA -1.566 60.831 62.300 0.162 0.000 0.834 85 V CB 1.948 33.825 31.823 0.089 0.000 1.001 85 V HN 0.585 nan 8.190 nan 0.000 0.428 86 P HA 0.289 nan 4.420 nan 0.000 0.274 86 P C -2.729 174.514 177.300 -0.095 0.000 1.231 86 P CA -1.576 61.557 63.100 0.056 0.000 0.790 86 P CB 0.659 32.414 31.700 0.092 0.000 0.951 87 P HA 0.241 nan 4.420 nan 0.000 0.277 87 P C -0.448 176.754 177.300 -0.163 0.000 1.240 87 P CA -0.124 62.861 63.100 -0.191 0.000 0.798 87 P CB 0.957 32.389 31.700 -0.446 0.000 0.979 88 E N 0.666 120.774 120.200 -0.153 0.000 2.200 88 E HA 0.339 4.689 4.350 0.000 0.000 0.283 88 E C -0.601 175.866 176.600 -0.222 0.000 1.015 88 E CA -0.792 55.519 56.400 -0.148 0.000 0.819 88 E CB 1.174 30.802 29.700 -0.120 0.000 1.081 88 E HN 0.186 nan 8.360 nan 0.000 0.397 89 V N 3.252 123.059 119.914 -0.177 0.000 2.459 89 V HA 0.380 4.500 4.120 0.000 0.000 0.295 89 V C -0.050 175.993 176.094 -0.084 0.000 1.029 89 V CA -0.541 61.647 62.300 -0.187 0.000 0.874 89 V CB 1.914 33.617 31.823 -0.200 0.000 0.985 89 V HN 0.681 nan 8.190 nan 0.000 0.438 90 T N 3.694 118.227 114.554 -0.034 0.000 2.886 90 T HA 0.632 4.982 4.350 0.000 0.000 0.292 90 T C -0.744 174.017 174.700 0.100 0.000 1.012 90 T CA -0.450 61.696 62.100 0.076 0.000 0.982 90 T CB 1.954 70.930 68.868 0.181 0.000 1.018 90 T HN 0.339 nan 8.240 nan 0.000 0.451 91 V N 4.956 124.946 119.914 0.127 0.000 2.495 91 V HA 0.786 4.906 4.120 0.000 0.000 0.298 91 V C -0.240 175.957 176.094 0.172 0.000 1.031 91 V CA -0.681 61.714 62.300 0.159 0.000 0.871 91 V CB 1.254 33.191 31.823 0.190 0.000 0.988 91 V HN 0.831 nan 8.190 nan 0.000 0.432 92 L N 2.473 123.762 121.223 0.110 0.000 2.669 92 L HA 1.001 5.341 4.340 0.000 0.000 0.255 92 L C -0.454 176.371 176.870 -0.076 0.000 1.123 92 L CA -0.761 54.119 54.840 0.067 0.000 0.941 92 L CB 2.367 44.495 42.059 0.114 0.000 1.552 92 L HN 0.598 nan 8.230 nan 0.000 0.394 93 T N -3.675 110.845 114.554 -0.057 0.000 2.908 93 T HA 0.353 4.703 4.350 0.000 0.000 0.290 93 T C 0.413 175.122 174.700 0.015 0.000 1.034 93 T CA -0.703 61.351 62.100 -0.077 0.000 1.010 93 T CB 1.675 70.486 68.868 -0.095 0.000 1.068 93 T HN 0.668 nan 8.240 nan 0.000 0.481 94 N N 0.934 119.646 118.700 0.019 0.000 2.094 94 N HA -0.097 4.643 4.740 0.000 0.000 0.191 94 N C 0.757 176.274 175.510 0.012 0.000 1.023 94 N CA 1.725 54.786 53.050 0.020 0.000 0.857 94 N CB -0.037 38.447 38.487 -0.005 0.000 1.013 94 N HN 0.911 nan 8.380 nan 0.000 0.426 95 S N -1.336 114.369 115.700 0.009 0.000 2.688 95 S HA 0.517 4.987 4.470 0.000 0.000 0.275 95 S C -3.067 171.556 174.600 0.038 0.000 1.175 95 S CA -1.315 56.895 58.200 0.017 0.000 0.818 95 S CB 1.726 64.924 63.200 -0.003 0.000 1.157 95 S HN -0.197 nan 8.310 nan 0.000 0.482 96 P HA 0.194 nan 4.420 nan 0.000 0.260 96 P C -0.740 176.602 177.300 0.070 0.000 1.185 96 P CA -0.080 63.063 63.100 0.071 0.000 0.763 96 P CB 0.183 31.916 31.700 0.054 0.000 0.776 97 V N 4.804 124.795 119.914 0.129 0.000 2.572 97 V HA 0.059 4.179 4.120 0.000 0.000 0.291 97 V C 0.737 176.887 176.094 0.094 0.000 1.039 97 V CA 0.518 62.896 62.300 0.130 0.000 1.055 97 V CB 0.220 32.236 31.823 0.321 0.000 0.969 97 V HN 0.532 nan 8.190 nan 0.000 0.482 98 E N 3.964 124.185 120.200 0.035 0.000 2.224 98 E HA 0.448 4.798 4.350 0.000 0.000 0.265 98 E C -0.995 175.612 176.600 0.012 0.000 0.878 98 E CA -0.757 55.658 56.400 0.025 0.000 0.759 98 E CB 2.089 31.789 29.700 -0.000 0.000 1.164 98 E HN 0.538 nan 8.360 nan 0.000 0.414 99 L N 3.848 125.093 121.223 0.036 0.000 2.525 99 L HA 0.044 4.384 4.340 0.000 0.000 0.278 99 L C 0.712 177.583 176.870 0.002 0.000 1.218 99 L CA 0.049 54.911 54.840 0.037 0.000 0.878 99 L CB 0.027 42.117 42.059 0.050 0.000 1.127 99 L HN 0.617 nan 8.230 nan 0.000 0.492 100 R N 0.375 120.870 120.500 -0.009 0.000 3.989 100 R HA -0.145 4.196 4.340 0.000 0.000 0.377 100 R C -0.642 175.623 176.300 -0.059 0.000 1.158 100 R CA 0.730 56.814 56.100 -0.027 0.000 1.035 100 R CB -1.951 28.345 30.300 -0.007 0.000 1.557 100 R HN 0.637 nan 8.270 nan 0.000 0.551 101 E N 0.513 120.658 120.200 -0.091 0.000 2.191 101 E HA 0.394 4.744 4.350 0.000 0.000 0.263 101 E C -2.449 174.034 176.600 -0.196 0.000 0.881 101 E CA -2.474 53.860 56.400 -0.110 0.000 0.757 101 E CB 1.750 31.401 29.700 -0.081 0.000 1.147 101 E HN -0.146 nan 8.360 nan 0.000 0.414 102 P HA -0.057 nan 4.420 nan 0.000 0.263 102 P C -0.164 176.940 177.300 -0.326 0.000 1.175 102 P CA 0.640 63.578 63.100 -0.270 0.000 0.761 102 P CB 0.552 32.149 31.700 -0.171 0.000 0.794 103 N N 1.536 119.935 118.700 -0.501 0.000 3.204 103 N HA 0.526 5.267 4.740 0.000 0.000 0.285 103 N C -1.960 173.401 175.510 -0.249 0.000 1.536 103 N CA -0.447 52.360 53.050 -0.405 0.000 0.832 103 N CB 1.772 39.957 38.487 -0.504 0.000 1.645 103 N HN -0.018 nan 8.380 nan 0.000 0.586 104 V N 1.517 121.413 119.914 -0.030 0.000 2.686 104 V HA 0.492 4.612 4.120 0.000 0.000 0.306 104 V C -0.375 175.727 176.094 0.013 0.000 1.065 104 V CA -0.692 61.636 62.300 0.047 0.000 0.894 104 V CB 1.965 33.792 31.823 0.005 0.000 1.004 104 V HN 0.477 nan 8.190 nan 0.000 0.424 105 L N 5.478 126.568 121.223 -0.221 0.000 2.264 105 L HA 0.568 4.908 4.340 0.000 0.000 0.289 105 L C -0.682 176.124 176.870 -0.106 0.000 1.044 105 L CA -0.205 54.355 54.840 -0.466 0.000 0.807 105 L CB 1.194 42.589 42.059 -1.106 0.000 1.192 105 L HN 0.510 nan 8.230 nan 0.000 0.425 106 I N 3.129 123.757 120.570 0.097 0.000 2.354 106 I HA 0.222 4.392 4.170 0.000 0.000 0.292 106 I C -0.299 175.995 176.117 0.295 0.000 0.989 106 I CA -0.342 61.089 61.300 0.219 0.000 1.188 106 I CB 1.792 39.932 38.000 0.233 0.000 1.342 106 I HN 0.523 nan 8.210 nan 0.000 0.457 107 c N 7.668 126.446 118.600 0.297 0.000 2.239 107 c HA 0.445 5.015 4.570 0.000 0.000 0.323 107 c C -0.329 173.780 174.090 0.032 0.000 1.205 107 c CA -0.622 55.741 56.329 0.057 0.000 1.584 107 c CB -0.635 41.658 42.510 -0.361 0.000 2.201 107 c HN 0.621 nan 8.230 nan 0.000 0.475 108 F N 7.704 127.554 119.950 -0.166 0.000 2.350 108 F HA 0.613 5.140 4.527 0.000 0.000 0.365 108 F C -0.182 175.443 175.800 -0.291 0.000 1.122 108 F CA -1.308 56.487 58.000 -0.343 0.000 1.139 108 F CB 0.436 39.272 39.000 -0.273 0.000 1.220 108 F HN 0.487 nan 8.300 nan 0.000 0.499 109 I N 5.968 126.150 120.570 -0.647 0.000 2.297 109 I HA 0.254 4.424 4.170 0.000 0.000 0.291 109 I C -0.474 175.258 176.117 -0.642 0.000 1.033 109 I CA -0.184 60.773 61.300 -0.572 0.000 1.253 109 I CB 0.828 38.569 38.000 -0.432 0.000 1.396 109 I HN 0.439 nan 8.210 nan 0.000 0.476 110 D N 5.329 125.371 120.400 -0.596 0.000 2.490 110 D HA 0.364 5.004 4.640 0.000 0.000 0.232 110 D C -0.594 175.643 176.300 -0.104 0.000 1.053 110 D CA -0.720 53.002 54.000 -0.463 0.000 0.914 110 D CB 1.384 41.759 40.800 -0.708 0.000 1.431 110 D HN 0.367 nan 8.370 nan 0.000 0.483 111 K N 1.067 121.393 120.400 -0.123 0.000 3.278 111 K HA -0.206 4.115 4.320 0.000 0.000 0.270 111 K C -0.666 175.913 176.600 -0.035 0.000 0.955 111 K CA 0.643 56.865 56.287 -0.109 0.000 0.723 111 K CB -1.925 30.526 32.500 -0.083 0.000 1.382 111 K HN 0.367 nan 8.250 nan 0.000 0.461 112 F N -2.344 117.529 119.950 -0.128 0.000 2.593 112 F HA 0.842 5.369 4.527 0.000 0.000 0.320 112 F C -0.186 175.619 175.800 0.008 0.000 1.060 112 F CA -0.957 56.926 58.000 -0.196 0.000 0.940 112 F CB 2.511 41.221 39.000 -0.484 0.000 1.268 112 F HN -0.097 nan 8.300 nan 0.000 0.475 113 T N 2.179 116.855 114.554 0.203 0.000 2.977 113 T HA 0.440 4.790 4.350 0.000 0.000 0.345 113 T C -3.211 171.730 174.700 0.400 0.000 1.562 113 T CA -1.178 61.080 62.100 0.264 0.000 1.090 113 T CB 1.955 70.945 68.868 0.204 0.000 1.383 113 T HN 0.666 nan 8.240 nan 0.000 0.484 114 P HA 0.339 nan 4.420 nan 0.000 0.275 114 P C -2.640 174.585 177.300 -0.125 0.000 1.266 114 P CA -1.387 61.748 63.100 0.059 0.000 0.793 114 P CB -0.233 31.500 31.700 0.056 0.000 1.074 115 P HA 0.111 nan 4.420 nan 0.000 0.230 115 P C -0.800 175.825 177.300 -1.126 0.000 1.791 115 P CA 0.126 62.330 63.100 -1.494 0.000 1.020 115 P CB -0.303 29.811 31.700 -2.644 0.000 1.977 116 V N 2.712 122.366 119.914 -0.433 0.000 2.577 116 V HA 0.335 4.455 4.120 0.000 0.000 0.294 116 V C -0.217 175.707 176.094 -0.283 0.000 1.052 116 V CA -0.763 61.314 62.300 -0.371 0.000 0.891 116 V CB 2.533 33.960 31.823 -0.660 0.000 1.017 116 V HN 0.157 nan 8.190 nan 0.000 0.436 117 V N 4.597 124.450 119.914 -0.101 0.000 3.049 117 V HA 0.718 4.838 4.120 0.000 0.000 0.309 117 V C -1.459 174.512 176.094 -0.206 0.000 1.148 117 V CA -0.462 61.702 62.300 -0.226 0.000 0.990 117 V CB 2.855 34.466 31.823 -0.353 0.000 1.039 117 V HN 0.859 nan 8.190 nan 0.000 0.430 118 N N 3.334 121.876 118.700 -0.263 0.000 2.442 118 N HA 0.613 5.353 4.740 0.000 0.000 0.274 118 N C -1.169 174.172 175.510 -0.282 0.000 1.002 118 N CA -0.141 52.781 53.050 -0.214 0.000 0.910 118 N CB 1.919 40.299 38.487 -0.179 0.000 1.244 118 N HN 0.480 nan 8.380 nan 0.000 0.492 119 V N 1.692 121.402 119.914 -0.338 0.000 2.495 119 V HA 0.607 4.728 4.120 0.000 0.000 0.298 119 V C 0.011 175.895 176.094 -0.350 0.000 1.031 119 V CA -0.422 61.580 62.300 -0.497 0.000 0.871 119 V CB 1.899 33.138 31.823 -0.973 0.000 0.988 119 V HN 0.564 nan 8.190 nan 0.000 0.432 120 T N 3.055 117.402 114.554 -0.344 0.000 2.886 120 T HA 0.477 4.827 4.350 0.000 0.000 0.292 120 T C -1.139 173.423 174.700 -0.230 0.000 1.012 120 T CA -0.402 61.590 62.100 -0.179 0.000 0.982 120 T CB 1.269 70.087 68.868 -0.082 0.000 1.018 120 T HN 0.576 nan 8.240 nan 0.000 0.451 121 W N 2.712 124.017 121.300 0.008 0.000 2.391 121 W HA 0.655 5.315 4.660 0.000 0.000 0.311 121 W C -0.616 175.938 176.519 0.059 0.000 1.087 121 W CA -0.821 56.551 57.345 0.044 0.000 1.209 121 W CB 0.856 30.359 29.460 0.072 0.000 1.273 121 W HN 0.301 nan 8.180 nan 0.000 0.482 122 L N 4.350 125.768 121.223 0.325 0.000 2.333 122 L HA 0.560 4.900 4.340 0.000 0.000 0.280 122 L C 0.033 176.986 176.870 0.138 0.000 1.004 122 L CA -1.110 53.838 54.840 0.180 0.000 0.820 122 L CB 1.692 43.810 42.059 0.098 0.000 1.247 122 L HN 0.353 nan 8.230 nan 0.000 0.416 123 R N 3.963 124.473 120.500 0.017 0.000 2.343 123 R HA 0.299 4.640 4.340 0.000 0.000 0.320 123 R C -0.251 175.950 176.300 -0.164 0.000 0.956 123 R CA -0.450 55.490 56.100 -0.267 0.000 0.836 123 R CB 0.684 30.855 30.300 -0.214 0.000 1.151 123 R HN 0.719 nan 8.270 nan 0.000 0.450 124 N N 3.291 121.872 118.700 -0.198 0.000 2.716 124 N HA -0.229 4.511 4.740 0.000 0.000 0.250 124 N C 0.605 176.097 175.510 -0.030 0.000 1.033 124 N CA 1.571 54.569 53.050 -0.087 0.000 0.727 124 N CB -1.024 37.418 38.487 -0.075 0.000 0.950 124 N HN 1.098 nan 8.380 nan 0.000 0.541 125 G N -1.420 107.375 108.800 -0.008 0.000 2.205 125 G HA2 -0.359 3.601 3.960 0.000 0.000 0.261 125 G HA3 -0.359 3.601 3.960 0.000 0.000 0.261 125 G C 0.006 174.916 174.900 0.017 0.000 0.980 125 G CA 0.960 46.068 45.100 0.013 0.000 0.632 125 G HN 0.531 nan 8.290 nan 0.000 0.533 126 K N 1.665 122.074 120.400 0.015 0.000 2.221 126 K HA 0.482 4.803 4.320 0.000 0.000 0.258 126 K C -2.486 174.147 176.600 0.054 0.000 0.944 126 K CA -2.099 54.205 56.287 0.028 0.000 0.823 126 K CB 2.516 35.028 32.500 0.020 0.000 1.113 126 K HN 0.026 nan 8.250 nan 0.000 0.431 127 P HA -0.009 nan 4.420 nan 0.000 0.268 127 P C -0.608 176.762 177.300 0.117 0.000 1.204 127 P CA -0.183 62.977 63.100 0.100 0.000 0.768 127 P CB 0.705 32.451 31.700 0.076 0.000 0.842 128 V N 2.400 122.419 119.914 0.174 0.000 2.628 128 V HA 0.456 4.576 4.120 0.000 0.000 0.306 128 V C 1.212 177.407 176.094 0.168 0.000 1.045 128 V CA -0.314 62.083 62.300 0.160 0.000 0.905 128 V CB 1.409 33.344 31.823 0.187 0.000 0.997 128 V HN 0.699 nan 8.190 nan 0.000 0.436 129 T N -1.771 112.854 114.554 0.119 0.000 2.966 129 T HA 0.049 4.400 4.350 0.000 0.000 0.254 129 T C 0.761 175.508 174.700 0.078 0.000 0.961 129 T CA 0.087 62.256 62.100 0.115 0.000 0.915 129 T CB 0.027 68.955 68.868 0.099 0.000 1.186 129 T HN 0.541 nan 8.240 nan 0.000 0.505 130 T N 3.144 117.733 114.554 0.060 0.000 2.666 130 T HA 0.358 4.708 4.350 0.000 0.000 0.265 130 T C 1.521 176.233 174.700 0.020 0.000 1.009 130 T CA 1.172 63.295 62.100 0.039 0.000 1.238 130 T CB -0.597 68.293 68.868 0.036 0.000 0.969 130 T HN 0.882 nan 8.240 nan 0.000 0.515 131 G N 2.403 111.217 108.800 0.023 0.000 2.166 131 G HA2 -0.258 3.703 3.960 0.000 0.000 0.260 131 G HA3 -0.258 3.703 3.960 0.000 0.000 0.260 131 G C 0.385 175.296 174.900 0.018 0.000 0.986 131 G CA 0.176 45.283 45.100 0.011 0.000 0.683 131 G HN 1.290 nan 8.290 nan 0.000 0.527 132 V N -1.085 118.857 119.914 0.047 0.000 2.924 132 V HA 0.855 4.975 4.120 0.000 0.000 0.305 132 V C 0.446 176.619 176.094 0.132 0.000 1.073 132 V CA 0.373 62.729 62.300 0.093 0.000 1.098 132 V CB 1.517 33.448 31.823 0.180 0.000 1.000 132 V HN 1.761 nan 8.190 nan 0.000 0.484 133 S N 2.045 117.862 115.700 0.194 0.000 2.656 133 S HA 0.842 5.312 4.470 0.000 0.000 0.273 133 S C -0.974 173.746 174.600 0.199 0.000 1.168 133 S CA -0.338 57.964 58.200 0.170 0.000 0.817 133 S CB 2.231 65.505 63.200 0.123 0.000 1.146 133 S HN 1.411 nan 8.310 nan 0.000 0.475 134 E N -0.577 119.659 120.200 0.061 0.000 2.423 134 E HA 0.551 4.901 4.350 0.000 0.000 0.280 134 E C -0.978 175.601 176.600 -0.034 0.000 1.030 134 E CA -1.087 55.190 56.400 -0.206 0.000 0.812 134 E CB 1.154 30.282 29.700 -0.953 0.000 1.313 134 E HN 0.800 nan 8.360 nan 0.000 0.456 135 T N -1.687 112.874 114.554 0.012 0.000 2.862 135 T HA 0.591 4.942 4.350 0.000 0.000 0.276 135 T C 0.910 175.541 174.700 -0.114 0.000 0.974 135 T CA -0.206 61.935 62.100 0.068 0.000 0.966 135 T CB 1.056 70.071 68.868 0.245 0.000 1.072 135 T HN 0.664 nan 8.240 nan 0.000 0.538 136 V N -1.674 118.158 119.914 -0.136 0.000 3.556 136 V HA 0.574 4.694 4.120 0.000 0.000 0.292 136 V C 0.008 176.003 176.094 -0.163 0.000 1.030 136 V CA -1.322 60.838 62.300 -0.233 0.000 1.009 136 V CB -0.504 31.134 31.823 -0.308 0.000 1.242 136 V HN 0.736 nan 8.190 nan 0.000 0.431 137 F N 1.459 121.492 119.950 0.138 0.000 2.504 137 F HA 0.484 5.011 4.527 0.001 0.000 0.369 137 F C 0.417 176.384 175.800 0.277 0.000 1.082 137 F CA -0.132 58.007 58.000 0.233 0.000 1.216 137 F CB -0.021 39.081 39.000 0.170 0.000 1.108 137 F HN 0.237 nan 8.300 nan 0.000 0.554 138 L N 6.186 127.637 121.223 0.380 0.000 2.307 138 L HA 0.428 4.768 4.340 0.000 0.000 0.282 138 L C -2.053 174.951 176.870 0.223 0.000 1.051 138 L CA -2.207 52.800 54.840 0.278 0.000 0.804 138 L CB 1.122 43.342 42.059 0.268 0.000 1.197 138 L HN 0.352 nan 8.230 nan 0.000 0.431 139 P HA 0.226 nan 4.420 nan 0.000 0.272 139 P C -1.013 176.211 177.300 -0.127 0.000 1.230 139 P CA -0.309 62.742 63.100 -0.081 0.000 0.788 139 P CB 1.095 32.759 31.700 -0.059 0.000 0.949 140 R N 0.376 120.722 120.500 -0.256 0.000 2.808 140 R HA 0.216 4.556 4.340 0.000 0.000 0.272 140 R C 1.151 177.268 176.300 -0.306 0.000 0.995 140 R CA -0.731 55.233 56.100 -0.226 0.000 0.917 140 R CB 1.293 31.446 30.300 -0.246 0.000 1.217 140 R HN 0.350 nan 8.270 nan 0.000 0.471 141 E N 1.068 121.102 120.200 -0.277 0.000 2.338 141 E HA -0.141 4.209 4.350 0.000 0.000 0.197 141 E C 0.444 176.670 176.600 -0.623 0.000 1.007 141 E CA 1.261 57.445 56.400 -0.359 0.000 0.849 141 E CB 0.065 29.638 29.700 -0.211 0.000 0.774 141 E HN 0.562 nan 8.360 nan 0.000 0.506 142 D N -1.531 118.567 120.400 -0.503 0.000 2.339 142 D HA -0.043 4.597 4.640 0.000 0.000 0.217 142 D C -0.138 175.867 176.300 -0.491 0.000 1.050 142 D CA -0.044 53.680 54.000 -0.460 0.000 0.856 142 D CB -0.395 40.264 40.800 -0.235 0.000 0.922 142 D HN 0.237 nan 8.370 nan 0.000 0.518 143 H N -1.956 116.967 119.070 -0.244 0.000 3.132 143 H HA -0.119 4.437 4.556 0.000 0.000 0.237 143 H C -0.176 174.838 175.328 -0.524 0.000 1.189 143 H CA 0.412 56.254 56.048 -0.344 0.000 1.129 143 H CB -1.951 27.683 29.762 -0.212 0.000 1.225 143 H HN 0.218 nan 8.280 nan 0.000 0.323 144 L N -0.314 120.629 121.223 -0.468 0.000 2.544 144 L HA 0.596 4.936 4.340 0.000 0.000 0.256 144 L C 0.444 176.811 176.870 -0.838 0.000 1.097 144 L CA -0.787 53.762 54.840 -0.485 0.000 0.812 144 L CB 0.464 42.360 42.059 -0.271 0.000 1.440 144 L HN -0.075 nan 8.230 nan 0.000 0.496 145 F N -1.045 118.565 119.950 -0.567 0.000 2.618 145 F HA 0.653 5.180 4.527 0.000 0.000 0.332 145 F C -0.063 175.396 175.800 -0.568 0.000 1.061 145 F CA -0.800 56.867 58.000 -0.556 0.000 0.974 145 F CB 1.515 40.131 39.000 -0.640 0.000 1.310 145 F HN 0.162 nan 8.300 nan 0.000 0.491 146 R N 0.508 121.010 120.500 0.004 0.000 2.854 146 R HA 0.744 5.084 4.340 0.000 0.000 0.271 146 R C -1.403 175.025 176.300 0.212 0.000 0.994 146 R CA -1.182 54.967 56.100 0.082 0.000 0.945 146 R CB 2.650 33.069 30.300 0.198 0.000 1.194 146 R HN 0.604 nan 8.270 nan 0.000 0.476 147 K N 1.405 121.860 120.400 0.091 0.000 2.578 147 K HA 0.393 4.713 4.320 0.000 0.000 0.269 147 K C -1.860 174.696 176.600 -0.075 0.000 0.941 147 K CA -0.583 55.750 56.287 0.077 0.000 0.847 147 K CB 1.311 33.827 32.500 0.027 0.000 1.397 147 K HN 0.315 nan 8.250 nan 0.000 0.422 148 F N 1.506 121.522 119.950 0.111 0.000 2.540 148 F HA 0.427 4.954 4.527 0.000 0.000 0.317 148 F C -0.337 175.316 175.800 -0.245 0.000 1.104 148 F CA -0.561 57.412 58.000 -0.044 0.000 0.913 148 F CB 1.791 40.668 39.000 -0.206 0.000 1.170 148 F HN 0.462 nan 8.300 nan 0.000 0.450 149 H N 1.274 120.216 119.070 -0.214 0.000 2.572 149 H HA 0.593 5.149 4.556 0.000 0.000 0.359 149 H C -1.467 173.815 175.328 -0.077 0.000 1.134 149 H CA -0.957 55.050 56.048 -0.068 0.000 1.187 149 H CB 1.525 31.301 29.762 0.024 0.000 1.597 149 H HN 0.435 nan 8.280 nan 0.000 0.524 150 Y N 1.524 122.101 120.300 0.461 0.000 2.462 150 Y HA 0.447 4.997 4.550 0.000 0.000 0.346 150 Y C -0.991 174.842 175.900 -0.111 0.000 0.976 150 Y CA -1.053 57.157 58.100 0.184 0.000 1.044 150 Y CB 1.795 40.296 38.460 0.067 0.000 1.230 150 Y HN 0.379 nan 8.280 nan 0.000 0.455 151 L N 5.896 126.899 121.223 -0.366 0.000 2.471 151 L HA 0.636 4.976 4.340 0.000 0.000 0.263 151 L C -3.020 173.637 176.870 -0.355 0.000 0.985 151 L CA -2.499 51.922 54.840 -0.699 0.000 0.868 151 L CB 1.508 42.544 42.059 -1.705 0.000 1.203 151 L HN 0.273 nan 8.230 nan 0.000 0.429 152 P HA 0.381 nan 4.420 nan 0.000 0.276 152 P C -1.367 175.931 177.300 -0.003 0.000 1.235 152 P CA 0.177 63.236 63.100 -0.068 0.000 0.772 152 P CB 0.459 32.116 31.700 -0.072 0.000 0.871 153 F N 2.086 121.872 119.950 -0.274 0.000 2.662 153 F HA 0.668 5.196 4.527 0.000 0.000 0.312 153 F C -2.131 173.586 175.800 -0.138 0.000 1.113 153 F CA -1.921 55.943 58.000 -0.227 0.000 0.951 153 F CB 0.813 39.558 39.000 -0.426 0.000 1.344 153 F HN 0.056 nan 8.300 nan 0.000 0.462 154 L N 4.247 125.335 121.223 -0.225 0.000 2.283 154 L HA 0.649 4.989 4.340 0.000 0.000 0.281 154 L C -2.601 174.175 176.870 -0.156 0.000 1.033 154 L CA -2.189 52.490 54.840 -0.268 0.000 0.848 154 L CB 0.580 42.590 42.059 -0.082 0.000 1.226 154 L HN 0.395 nan 8.230 nan 0.000 0.429 155 P HA 0.171 nan 4.420 nan 0.000 0.262 155 P C -1.073 176.323 177.300 0.160 0.000 1.182 155 P CA 0.201 63.346 63.100 0.074 0.000 0.761 155 P CB 0.613 32.317 31.700 0.007 0.000 0.795 156 S N -0.140 115.724 115.700 0.273 0.000 2.570 156 S HA 0.380 4.850 4.470 0.000 0.000 0.270 156 S C 0.961 175.668 174.600 0.178 0.000 1.149 156 S CA -0.068 58.237 58.200 0.175 0.000 0.837 156 S CB 0.842 64.123 63.200 0.136 0.000 1.124 156 S HN 0.410 nan 8.310 nan 0.000 0.465 157 T N -0.895 113.725 114.554 0.110 0.000 2.962 157 T HA -0.027 4.323 4.350 0.000 0.000 0.270 157 T C 1.104 175.845 174.700 0.069 0.000 1.088 157 T CA 1.195 63.341 62.100 0.077 0.000 1.127 157 T CB -0.514 68.384 68.868 0.050 0.000 0.883 157 T HN 0.616 nan 8.240 nan 0.000 0.493 158 E N 1.833 122.080 120.200 0.078 0.000 2.150 158 E HA 0.015 4.365 4.350 0.000 0.000 0.193 158 E C 0.262 176.891 176.600 0.047 0.000 0.985 158 E CA 0.773 57.208 56.400 0.057 0.000 0.814 158 E CB -0.168 29.565 29.700 0.054 0.000 0.752 158 E HN 0.700 nan 8.360 nan 0.000 0.466 159 D N 0.444 120.894 120.400 0.083 0.000 2.268 159 D HA 0.333 4.973 4.640 0.000 0.000 0.249 159 D C 0.306 176.606 176.300 0.001 0.000 1.008 159 D CA -0.574 53.429 54.000 0.005 0.000 0.939 159 D CB 2.398 43.184 40.800 -0.024 0.000 1.170 159 D HN -0.147 nan 8.370 nan 0.000 0.468 160 V N -1.579 118.253 119.914 -0.137 0.000 3.001 160 V HA 0.739 4.859 4.120 0.000 0.000 0.314 160 V C -1.427 174.483 176.094 -0.307 0.000 1.099 160 V CA -0.729 61.499 62.300 -0.119 0.000 0.989 160 V CB 1.593 33.426 31.823 0.017 0.000 1.040 160 V HN 0.483 nan 8.190 nan 0.000 0.434 161 Y N -0.505 119.725 120.300 -0.117 0.000 2.562 161 Y HA 0.781 5.331 4.550 0.000 0.000 0.345 161 Y C -0.585 175.316 175.900 0.003 0.000 1.045 161 Y CA -0.737 57.379 58.100 0.027 0.000 1.028 161 Y CB 2.493 41.020 38.460 0.112 0.000 1.297 161 Y HN 0.760 nan 8.280 nan 0.000 0.463 162 D N 0.519 121.101 120.400 0.305 0.000 2.859 162 D HA 0.229 4.870 4.640 0.000 0.000 0.223 162 D C -1.593 174.783 176.300 0.126 0.000 1.218 162 D CA -0.344 53.778 54.000 0.204 0.000 0.850 162 D CB 2.725 43.615 40.800 0.149 0.000 1.656 162 D HN 0.558 nan 8.370 nan 0.000 0.484 163 c N 2.493 121.021 118.600 -0.119 0.000 2.239 163 c HA 0.476 5.046 4.570 0.000 0.000 0.325 163 c C 0.288 174.167 174.090 -0.351 0.000 1.231 163 c CA -0.556 55.438 56.329 -0.559 0.000 1.652 163 c CB -0.569 41.442 42.510 -0.831 0.000 2.284 163 c HN 0.512 nan 8.230 nan 0.000 0.499 164 R N 5.185 125.491 120.500 -0.324 0.000 2.198 164 R HA 0.601 4.942 4.340 0.000 0.000 0.339 164 R C -1.128 174.994 176.300 -0.297 0.000 1.020 164 R CA -0.281 55.679 56.100 -0.234 0.000 0.864 164 R CB 0.771 30.984 30.300 -0.144 0.000 1.105 164 R HN 0.701 nan 8.270 nan 0.000 0.463 165 V N 4.549 124.294 119.914 -0.283 0.000 2.394 165 V HA 0.279 4.399 4.120 0.000 0.000 0.282 165 V C -0.212 175.742 176.094 -0.233 0.000 1.031 165 V CA -0.551 61.563 62.300 -0.310 0.000 0.881 165 V CB 1.561 33.174 31.823 -0.350 0.000 0.982 165 V HN 0.793 nan 8.190 nan 0.000 0.451 166 E N 3.849 123.904 120.200 -0.240 0.000 2.165 166 E HA 0.483 4.834 4.350 0.000 0.000 0.266 166 E C -0.985 175.476 176.600 -0.232 0.000 0.889 166 E CA -0.494 55.787 56.400 -0.198 0.000 0.756 166 E CB 1.760 31.349 29.700 -0.184 0.000 1.131 166 E HN 0.735 nan 8.360 nan 0.000 0.411 167 H N 2.974 121.865 119.070 -0.298 0.000 2.930 167 H HA 0.073 4.629 4.556 0.000 0.000 0.371 167 H C -0.032 175.200 175.328 -0.160 0.000 1.169 167 H CA -0.691 55.148 56.048 -0.347 0.000 1.157 167 H CB 0.971 30.549 29.762 -0.308 0.000 1.789 167 H HN 0.679 nan 8.280 nan 0.000 0.547 168 W N 2.561 123.463 121.300 -0.662 0.000 2.341 168 W HA -0.079 4.581 4.660 0.000 0.000 0.283 168 W C 1.834 178.228 176.519 -0.208 0.000 1.215 168 W CA 1.555 58.663 57.345 -0.395 0.000 1.211 168 W CB -0.960 28.258 29.460 -0.403 0.000 1.131 168 W HN 0.767 nan 8.180 nan 0.000 0.552 169 G N -0.382 108.491 108.800 0.122 0.000 3.088 169 G HA2 0.218 4.178 3.960 0.000 0.000 0.212 169 G HA3 0.218 4.178 3.960 0.000 0.000 0.212 169 G C 0.281 175.272 174.900 0.152 0.000 1.173 169 G CA -0.282 44.949 45.100 0.218 0.000 0.779 169 G HN -0.030 nan 8.290 nan 0.000 0.540 170 L N 0.398 121.690 121.223 0.114 0.000 2.307 170 L HA 0.325 4.666 4.340 0.000 0.000 0.284 170 L C 0.454 177.343 176.870 0.032 0.000 1.023 170 L CA -0.723 54.148 54.840 0.052 0.000 0.810 170 L CB 1.866 43.935 42.059 0.018 0.000 1.231 170 L HN 0.027 nan 8.230 nan 0.000 0.423 171 D N 1.180 121.591 120.400 0.019 0.000 2.123 171 D HA -0.158 4.482 4.640 0.000 0.000 0.196 171 D C 0.073 176.375 176.300 0.004 0.000 0.992 171 D CA 1.438 55.445 54.000 0.012 0.000 0.833 171 D CB 0.287 41.089 40.800 0.005 0.000 0.954 171 D HN 0.674 nan 8.370 nan 0.000 0.455 172 E N -0.954 119.242 120.200 -0.007 0.000 2.413 172 E HA 0.480 4.830 4.350 0.000 0.000 0.277 172 E C -2.908 173.672 176.600 -0.033 0.000 0.958 172 E CA -2.263 54.127 56.400 -0.017 0.000 0.779 172 E CB 1.247 30.937 29.700 -0.017 0.000 1.278 172 E HN -0.288 nan 8.360 nan 0.000 0.456 173 P HA -0.045 nan 4.420 nan 0.000 0.261 173 P C -1.080 176.177 177.300 -0.072 0.000 1.173 173 P CA -0.178 62.880 63.100 -0.071 0.000 0.760 173 P CB 0.225 31.884 31.700 -0.068 0.000 0.783 174 L N 5.296 126.462 121.223 -0.096 0.000 2.276 174 L HA 0.354 4.694 4.340 0.000 0.000 0.286 174 L C -0.962 175.846 176.870 -0.102 0.000 1.061 174 L CA -0.091 54.694 54.840 -0.092 0.000 0.807 174 L CB 0.266 42.260 42.059 -0.110 0.000 1.177 174 L HN 0.254 nan 8.230 nan 0.000 0.429 175 L N 5.916 127.100 121.223 -0.065 0.000 2.305 175 L HA 0.499 4.839 4.340 0.000 0.000 0.284 175 L C -0.258 176.605 176.870 -0.012 0.000 1.013 175 L CA -0.576 54.237 54.840 -0.045 0.000 0.819 175 L CB 1.141 43.195 42.059 -0.009 0.000 1.227 175 L HN 0.496 nan 8.230 nan 0.000 0.417 176 K N 2.609 123.000 120.400 -0.015 0.000 2.307 176 K HA 0.330 4.650 4.320 0.000 0.000 0.263 176 K C -0.986 175.701 176.600 0.145 0.000 0.973 176 K CA -0.743 55.570 56.287 0.043 0.000 0.846 176 K CB 1.803 34.295 32.500 -0.012 0.000 1.100 176 K HN 0.484 nan 8.250 nan 0.000 0.438 177 H N 0.999 120.119 119.070 0.085 0.000 2.482 177 H HA 0.424 4.980 4.556 0.000 0.000 0.344 177 H C -1.336 174.131 175.328 0.230 0.000 1.151 177 H CA -0.055 56.075 56.048 0.137 0.000 1.300 177 H CB 0.968 30.766 29.762 0.060 0.000 1.494 177 H HN 0.613 nan 8.280 nan 0.000 0.542 178 W N 3.957 125.029 121.300 -0.380 0.000 3.372 178 W HA 0.369 5.029 4.660 0.000 0.000 0.315 178 W C -1.740 174.600 176.519 -0.298 0.000 1.223 178 W CA -0.342 56.894 57.345 -0.182 0.000 1.202 178 W CB 1.132 30.543 29.460 -0.082 0.000 1.367 178 W HN 0.879 nan 8.180 nan 0.000 0.531 179 E N 0.000 119.359 120.200 -1.402 0.000 2.725 179 E HA 0.000 4.350 4.350 0.000 0.000 0.291 179 E CA 0.000 55.800 56.400 -1.000 0.000 0.976 179 E CB 0.000 29.510 29.700 -0.317 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440