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 1d5x_1_A 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 PLLKHWEFD 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 0.000 176.491 176.600 -0.181 0.000 1.382 3 E CA 0.000 56.310 56.400 -0.150 0.000 0.976 3 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 4 E N 2.639 122.712 120.200 -0.212 0.000 2.249 4 E HA 0.306 4.656 4.350 0.001 0.000 0.280 4 E C -1.004 175.404 176.600 -0.320 0.000 1.016 4 E CA -0.417 55.880 56.400 -0.171 0.000 0.830 4 E CB 0.891 30.525 29.700 -0.110 0.000 1.081 4 E HN 0.402 nan 8.360 nan 0.000 0.395 5 H N 1.056 120.092 119.070 -0.057 0.000 2.573 5 H HA 0.526 5.083 4.556 0.001 0.000 0.351 5 H C -1.028 174.201 175.328 -0.166 0.000 1.163 5 H CA -0.698 55.262 56.048 -0.146 0.000 1.205 5 H CB 2.106 31.839 29.762 -0.048 0.000 1.605 5 H HN 0.227 nan 8.280 nan 0.000 0.525 6 V N 4.657 124.463 119.914 -0.180 0.000 2.668 6 V HA 0.440 4.561 4.120 0.001 0.000 0.304 6 V C -1.355 174.637 176.094 -0.170 0.000 1.071 6 V CA -0.469 61.748 62.300 -0.138 0.000 0.894 6 V CB 1.044 32.790 31.823 -0.128 0.000 1.008 6 V HN 0.670 nan 8.190 nan 0.000 0.425 7 I N 7.583 128.137 120.570 -0.026 0.000 2.378 7 I HA 0.553 4.723 4.170 0.001 0.000 0.291 7 I C -0.589 175.476 176.117 -0.088 0.000 0.992 7 I CA -0.518 60.808 61.300 0.044 0.000 1.154 7 I CB 1.830 39.955 38.000 0.208 0.000 1.315 7 I HN 0.453 nan 8.210 nan 0.000 0.448 8 I N 5.534 125.996 120.570 -0.180 0.000 2.545 8 I HA 0.266 4.437 4.170 0.001 0.000 0.292 8 I C -0.350 175.425 176.117 -0.569 0.000 1.040 8 I CA -0.642 60.482 61.300 -0.293 0.000 1.068 8 I CB 2.199 40.083 38.000 -0.192 0.000 1.251 8 I HN 0.582 nan 8.210 nan 0.000 0.424 9 Q N 5.731 125.114 119.800 -0.695 0.000 2.421 9 Q HA 0.632 4.973 4.340 0.001 0.000 0.242 9 Q C -1.069 174.582 176.000 -0.581 0.000 1.024 9 Q CA -0.545 54.687 55.803 -0.953 0.000 0.891 9 Q CB 1.281 29.469 28.738 -0.916 0.000 1.222 9 Q HN 0.792 nan 8.270 nan 0.000 0.483 10 A N 4.522 127.030 122.820 -0.521 0.000 2.312 10 A HA 0.674 4.994 4.320 0.001 0.000 0.326 10 A C -0.736 176.640 177.584 -0.346 0.000 1.172 10 A CA -0.444 51.407 52.037 -0.309 0.000 0.821 10 A CB 0.844 19.753 19.000 -0.152 0.000 1.166 10 A HN 0.901 nan 8.150 nan 0.000 0.493 11 E N 0.142 120.246 120.200 -0.160 0.000 2.437 11 E HA 0.725 5.075 4.350 0.001 0.000 0.280 11 E C -1.458 175.223 176.600 0.135 0.000 1.044 11 E CA -0.681 55.653 56.400 -0.109 0.000 0.826 11 E CB 1.584 31.216 29.700 -0.114 0.000 1.358 11 E HN 1.151 nan 8.360 nan 0.000 0.459 12 F N -1.136 118.877 119.950 0.104 0.000 2.770 12 F HA 0.721 5.248 4.527 0.001 0.000 0.313 12 F C -2.427 173.475 175.800 0.169 0.000 1.154 12 F CA -1.216 56.854 58.000 0.117 0.000 0.923 12 F CB 1.094 40.151 39.000 0.096 0.000 1.301 12 F HN 0.550 nan 8.300 nan 0.000 0.449 13 Y N 2.473 123.061 120.300 0.480 0.000 2.433 13 Y HA 0.733 5.283 4.550 0.001 0.000 0.337 13 Y C -2.132 173.917 175.900 0.247 0.000 1.026 13 Y CA -1.339 56.948 58.100 0.312 0.000 1.037 13 Y CB 1.976 40.533 38.460 0.161 0.000 1.245 13 Y HN 0.941 nan 8.280 nan 0.000 0.443 14 L N 6.752 127.741 121.223 -0.391 0.000 2.349 14 L HA 0.596 4.936 4.340 0.001 0.000 0.278 14 L C -1.610 175.085 176.870 -0.291 0.000 0.996 14 L CA -0.337 54.357 54.840 -0.243 0.000 0.825 14 L CB 1.115 43.057 42.059 -0.195 0.000 1.243 14 L HN 0.661 nan 8.230 nan 0.000 0.412 15 N N 4.979 123.631 118.700 -0.079 0.000 2.456 15 N HA 0.551 5.291 4.740 0.001 0.000 0.296 15 N C -2.039 173.466 175.510 -0.009 0.000 1.102 15 N CA -1.501 51.547 53.050 -0.005 0.000 0.924 15 N CB 1.885 40.431 38.487 0.098 0.000 1.186 15 N HN 0.441 nan 8.380 nan 0.000 0.492 16 P HA 0.208 nan 4.420 nan 0.000 0.255 16 P C -0.167 177.133 177.300 -0.001 0.000 1.248 16 P CA 0.282 63.387 63.100 0.008 0.000 0.807 16 P CB 0.489 32.189 31.700 -0.001 0.000 1.150 17 D N 0.557 120.947 120.400 -0.017 0.000 2.221 17 D HA -0.151 4.490 4.640 0.001 0.000 0.204 17 D C 0.480 176.753 176.300 -0.045 0.000 0.982 17 D CA 0.720 54.715 54.000 -0.008 0.000 0.857 17 D CB -0.480 40.324 40.800 0.008 0.000 0.934 17 D HN 0.181 nan 8.370 nan 0.000 0.475 18 Q N -0.614 119.106 119.800 -0.133 0.000 2.468 18 Q HA -0.180 4.160 4.340 0.001 0.000 0.289 18 Q C -0.789 175.107 176.000 -0.174 0.000 1.299 18 Q CA 0.588 56.300 55.803 -0.152 0.000 0.838 18 Q CB -2.297 26.487 28.738 0.076 0.000 1.195 18 Q HN 0.448 nan 8.270 nan 0.000 0.456 19 S N -1.691 113.833 115.700 -0.294 0.000 2.568 19 S HA 0.929 5.400 4.470 0.001 0.000 0.293 19 S C 0.145 174.665 174.600 -0.133 0.000 1.089 19 S CA -0.106 58.029 58.200 -0.108 0.000 0.945 19 S CB 2.839 66.035 63.200 -0.007 0.000 1.077 19 S HN 0.426 nan 8.310 nan 0.000 0.485 20 G N -0.006 108.781 108.800 -0.023 0.000 2.798 20 G HA2 0.691 4.651 3.960 0.001 0.000 0.286 20 G HA3 0.691 4.651 3.960 0.001 0.000 0.286 20 G C -1.791 172.895 174.900 -0.357 0.000 1.389 20 G CA -0.780 44.258 45.100 -0.104 0.000 0.894 20 G HN 0.882 nan 8.290 nan 0.000 0.488 21 E N -1.253 118.555 120.200 -0.653 0.000 2.366 21 E HA 0.595 4.946 4.350 0.001 0.000 0.278 21 E C -2.273 174.218 176.600 -0.182 0.000 0.923 21 E CA -0.785 55.322 56.400 -0.487 0.000 0.761 21 E CB 2.665 31.858 29.700 -0.844 0.000 1.231 21 E HN 0.330 nan 8.360 nan 0.000 0.443 22 F N 4.886 124.763 119.950 -0.122 0.000 2.585 22 F HA 0.516 5.044 4.527 0.001 0.000 0.319 22 F C -1.446 174.335 175.800 -0.032 0.000 1.165 22 F CA -0.520 57.460 58.000 -0.033 0.000 0.949 22 F CB 1.288 40.323 39.000 0.058 0.000 1.218 22 F HN 0.545 nan 8.300 nan 0.000 0.453 23 M N 4.420 123.845 119.600 -0.292 0.000 2.578 23 M HA 0.621 5.101 4.480 0.001 0.000 0.276 23 M C -2.381 173.670 176.300 -0.414 0.000 1.245 23 M CA -0.574 54.562 55.300 -0.272 0.000 0.871 23 M CB 1.772 34.308 32.600 -0.107 0.000 1.722 23 M HN 0.270 nan 8.290 nan 0.000 0.473 24 F N 1.161 120.591 119.950 -0.865 0.000 2.450 24 F HA 0.697 5.224 4.527 0.001 0.000 0.332 24 F C -0.366 175.268 175.800 -0.277 0.000 1.093 24 F CA -0.247 57.410 58.000 -0.571 0.000 1.003 24 F CB 1.389 40.026 39.000 -0.605 0.000 1.151 24 F HN 0.740 nan 8.300 nan 0.000 0.474 25 D N 3.109 123.487 120.400 -0.037 0.000 2.498 25 D HA 0.243 4.884 4.640 0.001 0.000 0.247 25 D C -1.838 174.555 176.300 0.156 0.000 1.070 25 D CA -0.271 53.763 54.000 0.057 0.000 0.842 25 D CB 1.822 42.612 40.800 -0.016 0.000 1.361 25 D HN 0.323 nan 8.370 nan 0.000 0.484 26 F N 3.012 122.999 119.950 0.063 0.000 2.460 26 F HA 0.230 4.757 4.527 0.001 0.000 0.341 26 F C -0.182 175.670 175.800 0.087 0.000 1.130 26 F CA -0.678 57.366 58.000 0.074 0.000 0.962 26 F CB 0.797 39.838 39.000 0.069 0.000 1.171 26 F HN 0.266 nan 8.300 nan 0.000 0.436 27 D N 4.646 124.765 120.400 -0.468 0.000 2.702 27 D HA -0.189 4.452 4.640 0.001 0.000 0.233 27 D C 1.265 177.534 176.300 -0.052 0.000 1.164 27 D CA 1.887 55.713 54.000 -0.290 0.000 0.638 27 D CB -1.069 39.535 40.800 -0.326 0.000 1.041 27 D HN 1.222 nan 8.370 nan 0.000 0.422 28 G N -1.055 107.742 108.800 -0.005 0.000 2.217 28 G HA2 -0.274 3.687 3.960 0.001 0.000 0.246 28 G HA3 -0.274 3.687 3.960 0.001 0.000 0.246 28 G C -0.060 174.914 174.900 0.123 0.000 0.990 28 G CA 0.305 45.443 45.100 0.062 0.000 0.627 28 G HN 0.478 nan 8.290 nan 0.000 0.522 29 D N 0.559 121.050 120.400 0.152 0.000 2.217 29 D HA 0.421 5.061 4.640 0.001 0.000 0.248 29 D C -0.073 176.352 176.300 0.209 0.000 1.008 29 D CA -0.377 53.737 54.000 0.189 0.000 0.914 29 D CB 1.452 42.391 40.800 0.231 0.000 1.182 29 D HN 0.365 nan 8.370 nan 0.000 0.451 30 E N 1.842 122.165 120.200 0.205 0.000 2.223 30 E HA 0.119 4.469 4.350 0.001 0.000 0.282 30 E C 0.665 177.447 176.600 0.303 0.000 1.046 30 E CA -0.298 56.223 56.400 0.201 0.000 0.857 30 E CB 0.781 30.591 29.700 0.184 0.000 1.055 30 E HN 0.407 nan 8.360 nan 0.000 0.409 31 I N 5.020 125.751 120.570 0.267 0.000 2.400 31 I HA 0.030 4.200 4.170 0.001 0.000 0.248 31 I C 0.424 176.886 176.117 0.575 0.000 1.109 31 I CA 0.627 62.177 61.300 0.417 0.000 1.425 31 I CB 0.003 38.203 38.000 0.334 0.000 1.094 31 I HN 0.480 nan 8.210 nan 0.000 0.425 32 F N -0.476 119.592 119.950 0.197 0.000 2.878 32 F HA 0.440 4.968 4.527 0.001 0.000 0.322 32 F C -1.174 174.658 175.800 0.052 0.000 1.154 32 F CA -1.334 56.673 58.000 0.011 0.000 0.896 32 F CB 0.713 39.444 39.000 -0.448 0.000 1.313 32 F HN -0.034 nan 8.300 nan 0.000 0.451 33 H N -0.327 118.794 119.070 0.085 0.000 2.985 33 H HA 0.825 5.381 4.556 0.001 0.000 0.360 33 H C -1.989 173.482 175.328 0.238 0.000 1.221 33 H CA -1.189 54.895 56.048 0.061 0.000 1.121 33 H CB 1.460 31.243 29.762 0.034 0.000 1.854 33 H HN 0.701 nan 8.280 nan 0.000 0.551 34 V N 1.522 121.628 119.914 0.319 0.000 2.472 34 V HA 0.080 4.200 4.120 0.001 0.000 0.290 34 V C 0.076 176.273 176.094 0.171 0.000 1.037 34 V CA -0.486 61.922 62.300 0.181 0.000 0.908 34 V CB 1.362 33.291 31.823 0.178 0.000 0.985 34 V HN 0.761 nan 8.190 nan 0.000 0.454 35 D N 4.783 125.224 120.400 0.068 0.000 2.347 35 D HA 0.229 4.870 4.640 0.001 0.000 0.235 35 D C 0.952 177.292 176.300 0.066 0.000 1.149 35 D CA -0.413 53.640 54.000 0.089 0.000 0.850 35 D CB 1.292 42.116 40.800 0.041 0.000 1.061 35 D HN 0.329 nan 8.370 nan 0.000 0.487 36 M N 2.875 122.525 119.600 0.083 0.000 2.159 36 M HA -0.076 4.404 4.480 0.001 0.000 0.263 36 M C 1.872 178.201 176.300 0.049 0.000 1.063 36 M CA 0.857 56.196 55.300 0.063 0.000 1.110 36 M CB -1.286 31.363 32.600 0.081 0.000 1.374 36 M HN 0.465 nan 8.290 nan 0.000 0.411 37 A N 0.845 123.697 122.820 0.054 0.000 1.872 37 A HA -0.098 4.222 4.320 0.001 0.000 0.214 37 A C 2.229 179.832 177.584 0.031 0.000 1.187 37 A CA 1.271 53.334 52.037 0.044 0.000 0.614 37 A CB -0.327 18.702 19.000 0.050 0.000 0.826 37 A HN 0.483 nan 8.150 nan 0.000 0.442 38 K N -0.617 119.800 120.400 0.029 0.000 2.393 38 K HA 0.081 4.401 4.320 0.001 0.000 0.193 38 K C -0.486 176.117 176.600 0.004 0.000 1.026 38 K CA 0.290 56.586 56.287 0.016 0.000 1.064 38 K CB 0.173 32.683 32.500 0.016 0.000 0.833 38 K HN 0.440 nan 8.250 nan 0.000 0.521 39 K N 1.651 122.054 120.400 0.005 0.000 3.148 39 K HA -0.216 4.104 4.320 0.001 0.000 0.267 39 K C -0.416 176.170 176.600 -0.023 0.000 0.996 39 K CA 0.635 56.916 56.287 -0.011 0.000 0.737 39 K CB -1.259 31.231 32.500 -0.017 0.000 1.308 39 K HN 0.232 nan 8.250 nan 0.000 0.470 40 E N 0.549 120.734 120.200 -0.026 0.000 2.312 40 E HA 0.326 4.676 4.350 0.001 0.000 0.267 40 E C -0.919 175.626 176.600 -0.092 0.000 0.894 40 E CA -0.686 55.687 56.400 -0.047 0.000 0.773 40 E CB 1.709 31.390 29.700 -0.031 0.000 1.241 40 E HN 0.156 nan 8.360 nan 0.000 0.432 41 T N 1.724 116.180 114.554 -0.162 0.000 2.733 41 T HA 0.414 4.765 4.350 0.001 0.000 0.294 41 T C -0.683 173.729 174.700 -0.481 0.000 0.956 41 T CA -0.683 61.203 62.100 -0.357 0.000 0.987 41 T CB 0.238 68.733 68.868 -0.621 0.000 0.920 41 T HN 0.203 nan 8.240 nan 0.000 0.470 42 V N 6.517 126.169 119.914 -0.437 0.000 2.353 42 V HA 0.311 4.432 4.120 0.001 0.000 0.264 42 V C -0.081 175.850 176.094 -0.272 0.000 1.049 42 V CA -1.164 60.928 62.300 -0.347 0.000 0.896 42 V CB -0.561 30.977 31.823 -0.475 0.000 1.025 42 V HN 0.871 nan 8.190 nan 0.000 0.475 43 W N 4.110 125.443 121.300 0.055 0.000 2.238 43 W HA 0.389 5.049 4.660 0.001 0.000 0.321 43 W C 1.579 178.185 176.519 0.146 0.000 1.293 43 W CA -0.530 56.923 57.345 0.180 0.000 1.204 43 W CB 0.415 29.954 29.460 0.132 0.000 1.167 43 W HN 0.377 nan 8.180 nan 0.000 0.553 44 R N 1.603 122.377 120.500 0.457 0.000 2.091 44 R HA 0.005 4.345 4.340 0.001 0.000 0.238 44 R C 0.088 176.419 176.300 0.052 0.000 1.136 44 R CA 1.243 57.503 56.100 0.266 0.000 0.959 44 R CB -0.535 29.968 30.300 0.338 0.000 0.856 44 R HN 0.508 nan 8.270 nan 0.000 0.437 45 L N 1.035 122.153 121.223 -0.175 0.000 2.346 45 L HA 0.215 4.556 4.340 0.001 0.000 0.276 45 L C 1.387 178.067 176.870 -0.317 0.000 1.006 45 L CA -0.734 53.828 54.840 -0.462 0.000 0.817 45 L CB 1.986 43.418 42.059 -1.045 0.000 1.272 45 L HN -0.008 nan 8.230 nan 0.000 0.421 46 E N 2.017 122.099 120.200 -0.196 0.000 2.086 46 E HA -0.268 4.083 4.350 0.001 0.000 0.200 46 E C 1.648 178.101 176.600 -0.245 0.000 1.012 46 E CA 2.152 58.464 56.400 -0.145 0.000 0.812 46 E CB 0.122 29.748 29.700 -0.122 0.000 0.743 46 E HN 0.796 nan 8.360 nan 0.000 0.453 47 E N 0.149 120.185 120.200 -0.274 0.000 2.118 47 E HA -0.182 4.169 4.350 0.001 0.000 0.195 47 E C 2.173 178.590 176.600 -0.305 0.000 0.992 47 E CA 0.929 57.162 56.400 -0.278 0.000 0.804 47 E CB -0.857 28.793 29.700 -0.083 0.000 0.741 47 E HN 0.333 nan 8.360 nan 0.000 0.458 48 F N 1.729 121.522 119.950 -0.262 0.000 2.154 48 F HA -0.148 4.379 4.527 0.001 0.000 0.301 48 F C 2.605 177.772 175.800 -1.056 0.000 1.087 48 F CA 0.506 58.282 58.000 -0.373 0.000 1.274 48 F CB -0.345 38.603 39.000 -0.087 0.000 1.009 48 F HN 0.241 nan 8.300 nan 0.000 0.485 49 G N -0.214 107.850 108.800 -1.226 0.000 2.471 49 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 49 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 49 G C 1.567 176.003 174.900 -0.774 0.000 1.125 49 G CA 0.232 44.439 45.100 -1.488 0.000 0.775 49 G HN 0.236 nan 8.290 nan 0.000 0.548 50 R N -0.820 119.222 120.500 -0.764 0.000 2.090 50 R HA 0.067 4.407 4.340 0.001 0.000 0.228 50 R C 1.586 177.468 176.300 -0.697 0.000 1.110 50 R CA 1.002 56.645 56.100 -0.762 0.000 0.973 50 R CB -0.188 29.483 30.300 -1.049 0.000 0.869 50 R HN 0.454 nan 8.270 nan 0.000 0.440 51 F N -1.240 118.571 119.950 -0.232 0.000 2.749 51 F HA 0.442 4.969 4.527 0.001 0.000 0.300 51 F C 0.568 176.251 175.800 -0.194 0.000 1.103 51 F CA -0.286 57.608 58.000 -0.177 0.000 1.342 51 F CB 0.366 39.282 39.000 -0.140 0.000 1.098 51 F HN -0.079 nan 8.300 nan 0.000 0.586 52 A N -0.565 122.130 122.820 -0.209 0.000 2.581 52 A HA 0.810 5.130 4.320 0.001 0.000 0.290 52 A C -0.608 176.908 177.584 -0.112 0.000 1.119 52 A CA -0.077 51.882 52.037 -0.130 0.000 0.670 52 A CB 0.936 19.904 19.000 -0.054 0.000 1.280 52 A HN 0.066 nan 8.150 nan 0.000 0.425 53 S N -1.008 114.780 115.700 0.147 0.000 2.656 53 S HA 0.877 5.347 4.470 0.001 0.000 0.273 53 S C -1.250 173.511 174.600 0.269 0.000 1.168 53 S CA -0.562 57.818 58.200 0.300 0.000 0.817 53 S CB 1.555 64.823 63.200 0.112 0.000 1.146 53 S HN 2.019 nan 8.310 nan 0.000 0.475 54 F N 0.542 120.448 119.950 -0.073 0.000 2.622 54 F HA 0.469 4.997 4.527 0.001 0.000 0.318 54 F C -0.862 174.829 175.800 -0.182 0.000 1.135 54 F CA -0.440 57.426 58.000 -0.222 0.000 1.015 54 F CB 1.690 40.342 39.000 -0.580 0.000 1.275 54 F HN 0.691 nan 8.300 nan 0.000 0.457 55 E N 4.778 124.446 120.200 -0.886 0.000 1.795 55 E HA 0.232 4.583 4.350 0.001 0.000 0.261 55 E C 1.041 177.250 176.600 -0.652 0.000 1.238 55 E CA 0.547 56.582 56.400 -0.608 0.000 1.001 55 E CB 0.849 30.251 29.700 -0.497 0.000 1.065 55 E HN 0.805 nan 8.360 nan 0.000 0.418 56 A N 4.059 126.724 122.820 -0.259 0.000 1.971 56 A HA -0.311 4.010 4.320 0.001 0.000 0.222 56 A C 1.930 179.453 177.584 -0.102 0.000 1.182 56 A CA 1.812 53.823 52.037 -0.043 0.000 0.649 56 A CB -0.141 18.839 19.000 -0.034 0.000 0.818 56 A HN 0.572 nan 8.150 nan 0.000 0.458 57 Q N -1.121 118.591 119.800 -0.147 0.000 2.172 57 Q HA 0.011 4.352 4.340 0.001 0.000 0.200 57 Q C 2.204 178.119 176.000 -0.140 0.000 0.964 57 Q CA 0.956 56.687 55.803 -0.119 0.000 0.855 57 Q CB -0.462 28.218 28.738 -0.095 0.000 0.918 57 Q HN 0.680 nan 8.270 nan 0.000 0.444 58 G N 0.929 109.613 108.800 -0.193 0.000 2.475 58 G HA2 -0.310 3.651 3.960 0.001 0.000 0.220 58 G HA3 -0.310 3.651 3.960 0.001 0.000 0.220 58 G C 1.449 176.261 174.900 -0.146 0.000 1.125 58 G CA 0.849 45.855 45.100 -0.156 0.000 0.755 58 G HN 0.437 nan 8.290 nan 0.000 0.565 59 A N 0.334 122.994 122.820 -0.267 0.000 2.076 59 A HA 0.094 4.415 4.320 0.001 0.000 0.220 59 A C 2.355 179.806 177.584 -0.222 0.000 1.160 59 A CA 1.093 52.799 52.037 -0.552 0.000 0.653 59 A CB -0.275 18.011 19.000 -1.190 0.000 0.801 59 A HN 0.405 nan 8.150 nan 0.000 0.455 60 L N -1.167 119.987 121.223 -0.115 0.000 2.141 60 L HA -0.168 4.172 4.340 0.001 0.000 0.209 60 L C 3.067 179.934 176.870 -0.005 0.000 1.094 60 L CA 0.815 55.636 54.840 -0.033 0.000 0.763 60 L CB -0.533 41.512 42.059 -0.025 0.000 0.908 60 L HN 0.453 nan 8.230 nan 0.000 0.437 61 A N 0.780 123.594 122.820 -0.011 0.000 1.908 61 A HA -0.255 4.065 4.320 0.001 0.000 0.218 61 A C 1.970 179.581 177.584 0.046 0.000 1.181 61 A CA 2.320 54.364 52.037 0.012 0.000 0.627 61 A CB -0.676 18.332 19.000 0.012 0.000 0.818 61 A HN 0.457 nan 8.150 nan 0.000 0.445 62 N N 0.211 118.970 118.700 0.098 0.000 2.084 62 N HA -0.111 4.630 4.740 0.001 0.000 0.190 62 N C 1.453 177.046 175.510 0.139 0.000 1.030 62 N CA 1.638 54.789 53.050 0.168 0.000 0.849 62 N CB -0.297 38.407 38.487 0.361 0.000 1.012 62 N HN 0.384 nan 8.380 nan 0.000 0.423 63 I N 0.964 121.621 120.570 0.145 0.000 2.286 63 I HA -0.135 4.035 4.170 0.001 0.000 0.248 63 I C 2.193 178.296 176.117 -0.023 0.000 1.115 63 I CA 0.777 62.146 61.300 0.116 0.000 1.392 63 I CB -1.588 36.504 38.000 0.154 0.000 1.065 63 I HN 0.097 nan 8.210 nan 0.000 0.418 64 A N 0.232 123.036 122.820 -0.028 0.000 1.933 64 A HA -0.140 4.180 4.320 0.001 0.000 0.218 64 A C 2.613 180.141 177.584 -0.093 0.000 1.175 64 A CA 1.650 53.636 52.037 -0.084 0.000 0.628 64 A CB -0.916 18.059 19.000 -0.042 0.000 0.814 64 A HN 0.250 nan 8.150 nan 0.000 0.444 65 V N 0.353 120.245 119.914 -0.037 0.000 2.488 65 V HA -0.148 3.973 4.120 0.001 0.000 0.246 65 V C 1.835 177.907 176.094 -0.036 0.000 1.046 65 V CA 2.078 64.362 62.300 -0.027 0.000 1.053 65 V CB -0.541 31.288 31.823 0.010 0.000 0.679 65 V HN 0.539 nan 8.190 nan 0.000 0.458 66 D N -0.245 120.144 120.400 -0.018 0.000 2.218 66 D HA -0.203 4.437 4.640 0.001 0.000 0.204 66 D C 2.040 178.305 176.300 -0.058 0.000 0.976 66 D CA 1.249 55.258 54.000 0.016 0.000 0.853 66 D CB -0.019 40.847 40.800 0.109 0.000 0.939 66 D HN 0.454 nan 8.370 nan 0.000 0.481 67 K N 0.997 121.226 120.400 -0.286 0.000 2.031 67 K HA -0.053 4.267 4.320 0.001 0.000 0.205 67 K C 2.139 178.629 176.600 -0.184 0.000 1.049 67 K CA 1.035 57.021 56.287 -0.502 0.000 0.939 67 K CB -0.004 31.929 32.500 -0.944 0.000 0.717 67 K HN -0.041 nan 8.250 nan 0.000 0.438 68 A N 1.604 124.340 122.820 -0.140 0.000 1.892 68 A HA -0.259 4.061 4.320 0.001 0.000 0.218 68 A C 1.822 179.383 177.584 -0.038 0.000 1.188 68 A CA 2.314 54.309 52.037 -0.070 0.000 0.631 68 A CB -0.973 17.995 19.000 -0.053 0.000 0.822 68 A HN 0.488 nan 8.150 nan 0.000 0.447 69 N N -0.849 117.834 118.700 -0.028 0.000 2.244 69 N HA -0.073 4.668 4.740 0.001 0.000 0.183 69 N C 1.474 176.983 175.510 -0.002 0.000 1.016 69 N CA 1.037 54.080 53.050 -0.011 0.000 0.866 69 N CB -0.274 38.213 38.487 0.000 0.000 0.980 69 N HN 0.400 nan 8.380 nan 0.000 0.430 70 L N 1.327 122.562 121.223 0.019 0.000 2.083 70 L HA -0.128 4.213 4.340 0.001 0.000 0.209 70 L C 1.778 178.654 176.870 0.009 0.000 1.083 70 L CA 1.669 56.536 54.840 0.045 0.000 0.752 70 L CB -0.469 41.672 42.059 0.137 0.000 0.899 70 L HN 0.122 nan 8.230 nan 0.000 0.433 71 E N -0.034 120.168 120.200 0.003 0.000 2.012 71 E HA -0.257 4.093 4.350 0.001 0.000 0.197 71 E C 2.253 178.824 176.600 -0.049 0.000 1.007 71 E CA 1.878 58.271 56.400 -0.012 0.000 0.816 71 E CB -0.685 29.013 29.700 -0.003 0.000 0.762 71 E HN 0.446 nan 8.360 nan 0.000 0.451 72 I N 0.826 121.373 120.570 -0.038 0.000 2.118 72 I HA -0.287 3.883 4.170 0.001 0.000 0.241 72 I C 2.530 178.605 176.117 -0.070 0.000 1.070 72 I CA 1.294 62.566 61.300 -0.046 0.000 1.327 72 I CB -0.463 37.520 38.000 -0.028 0.000 1.034 72 I HN 0.078 nan 8.210 nan 0.000 0.405 73 M N -0.570 118.997 119.600 -0.057 0.000 2.159 73 M HA -0.172 4.309 4.480 0.001 0.000 0.263 73 M C 2.322 178.559 176.300 -0.104 0.000 1.063 73 M CA 1.768 57.032 55.300 -0.061 0.000 1.110 73 M CB -0.853 31.728 32.600 -0.032 0.000 1.374 73 M HN 0.193 nan 8.290 nan 0.000 0.411 74 T N -0.863 113.611 114.554 -0.134 0.000 2.995 74 T HA -0.094 4.256 4.350 0.001 0.000 0.269 74 T C 1.790 176.203 174.700 -0.477 0.000 1.091 74 T CA 1.142 63.109 62.100 -0.222 0.000 1.128 74 T CB -0.022 68.748 68.868 -0.163 0.000 0.891 74 T HN 0.409 nan 8.240 nan 0.000 0.492 75 K N -0.051 120.100 120.400 -0.415 0.000 2.284 75 K HA 0.152 4.473 4.320 0.001 0.000 0.198 75 K C 2.284 178.746 176.600 -0.231 0.000 1.048 75 K CA 0.130 56.125 56.287 -0.487 0.000 0.987 75 K CB 0.162 32.501 32.500 -0.270 0.000 0.800 75 K HN 0.114 nan 8.250 nan 0.000 0.486 76 R N 0.367 120.780 120.500 -0.145 0.000 2.148 76 R HA -0.028 4.312 4.340 0.001 0.000 0.223 76 R C 1.955 178.216 176.300 -0.065 0.000 1.088 76 R CA 1.392 57.447 56.100 -0.076 0.000 0.985 76 R CB 0.002 30.270 30.300 -0.053 0.000 0.880 76 R HN 0.215 nan 8.270 nan 0.000 0.451 77 S N 0.345 115.989 115.700 -0.094 0.000 2.575 77 S HA 0.023 4.493 4.470 0.001 0.000 0.215 77 S C 0.223 174.801 174.600 -0.037 0.000 0.966 77 S CA -0.423 57.743 58.200 -0.056 0.000 0.911 77 S CB -0.049 63.117 63.200 -0.055 0.000 0.780 77 S HN 0.203 nan 8.310 nan 0.000 0.514 78 N N 1.583 120.245 118.700 -0.064 0.000 2.708 78 N HA -0.209 4.532 4.740 0.001 0.000 0.255 78 N C -1.028 174.603 175.510 0.202 0.000 1.046 78 N CA 1.047 54.150 53.050 0.088 0.000 0.715 78 N CB -2.315 36.247 38.487 0.124 0.000 0.895 78 N HN 0.638 nan 8.380 nan 0.000 0.545 79 Y N -3.390 116.912 120.300 0.003 0.000 3.108 79 Y HA -0.282 4.269 4.550 0.001 0.000 0.208 79 Y C 0.600 176.499 175.900 -0.002 0.000 1.245 79 Y CA 1.031 59.131 58.100 0.001 0.000 1.171 79 Y CB -2.566 35.893 38.460 -0.002 0.000 1.331 79 Y HN 0.174 nan 8.280 nan 0.000 0.534 80 T N 2.928 117.522 114.554 0.068 0.000 2.738 80 T HA 0.313 4.663 4.350 0.001 0.000 0.294 80 T C -0.922 173.799 174.700 0.036 0.000 0.914 80 T CA -1.054 61.075 62.100 0.049 0.000 1.052 80 T CB 1.017 69.899 68.868 0.023 0.000 0.897 80 T HN 0.237 nan 8.240 nan 0.000 0.522 81 P HA 0.352 nan 4.420 nan 0.000 0.293 81 P C -0.177 177.136 177.300 0.022 0.000 1.298 81 P CA -0.761 62.355 63.100 0.028 0.000 0.757 81 P CB 0.987 32.698 31.700 0.017 0.000 1.262 82 I N 0.059 120.643 120.570 0.024 0.000 2.385 82 I HA 0.162 4.333 4.170 0.001 0.000 0.294 82 I C 0.012 176.157 176.117 0.047 0.000 0.988 82 I CA -0.505 60.816 61.300 0.034 0.000 1.265 82 I CB 1.302 39.326 38.000 0.040 0.000 1.388 82 I HN 0.356 nan 8.210 nan 0.000 0.480 83 T N 4.371 118.956 114.554 0.050 0.000 2.794 83 T HA 0.280 4.631 4.350 0.001 0.000 0.296 83 T C 0.077 174.834 174.700 0.096 0.000 0.949 83 T CA -0.868 61.268 62.100 0.060 0.000 1.101 83 T CB 0.130 69.025 68.868 0.045 0.000 0.905 83 T HN 0.473 nan 8.240 nan 0.000 0.516 84 N N 1.922 120.698 118.700 0.126 0.000 2.453 84 N HA 0.304 5.044 4.740 0.001 0.000 0.253 84 N C -0.720 174.897 175.510 0.178 0.000 1.252 84 N CA -0.306 52.869 53.050 0.208 0.000 0.917 84 N CB 1.090 39.723 38.487 0.243 0.000 1.117 84 N HN 0.488 nan 8.380 nan 0.000 0.442 85 V N 3.032 123.077 119.914 0.218 0.000 2.498 85 V HA 0.231 4.352 4.120 0.001 0.000 0.283 85 V C -2.198 173.935 176.094 0.065 0.000 1.015 85 V CA -1.408 60.965 62.300 0.120 0.000 0.867 85 V CB 1.830 33.704 31.823 0.085 0.000 1.025 85 V HN 0.582 nan 8.190 nan 0.000 0.441 86 P HA 0.233 nan 4.420 nan 0.000 0.268 86 P C -2.765 174.443 177.300 -0.154 0.000 1.208 86 P CA -1.123 61.912 63.100 -0.108 0.000 0.777 86 P CB 0.259 31.960 31.700 0.002 0.000 0.875 87 P HA 0.196 nan 4.420 nan 0.000 0.281 87 P C -0.503 176.733 177.300 -0.106 0.000 1.249 87 P CA -0.121 62.869 63.100 -0.183 0.000 0.810 87 P CB 0.489 31.877 31.700 -0.521 0.000 1.008 88 E N 1.523 121.711 120.200 -0.019 0.000 2.081 88 E HA 0.277 4.627 4.350 0.001 0.000 0.281 88 E C -0.372 176.233 176.600 0.007 0.000 0.986 88 E CA -0.663 55.740 56.400 0.005 0.000 0.796 88 E CB 0.647 30.377 29.700 0.050 0.000 1.085 88 E HN 0.133 nan 8.360 nan 0.000 0.398 89 V N 3.146 123.039 119.914 -0.035 0.000 2.539 89 V HA 0.462 4.582 4.120 0.001 0.000 0.292 89 V C 0.302 176.402 176.094 0.010 0.000 1.045 89 V CA -0.324 61.946 62.300 -0.051 0.000 0.945 89 V CB 1.729 33.478 31.823 -0.124 0.000 0.993 89 V HN 0.657 nan 8.190 nan 0.000 0.464 90 T N 2.979 117.562 114.554 0.048 0.000 2.903 90 T HA 0.659 5.009 4.350 0.001 0.000 0.299 90 T C -1.044 173.701 174.700 0.076 0.000 1.093 90 T CA -0.490 61.651 62.100 0.068 0.000 1.002 90 T CB 2.068 70.981 68.868 0.074 0.000 1.127 90 T HN 0.358 nan 8.240 nan 0.000 0.488 91 V N 3.323 123.296 119.914 0.099 0.000 2.488 91 V HA 0.544 4.665 4.120 0.001 0.000 0.293 91 V C -0.927 175.235 176.094 0.112 0.000 1.027 91 V CA -0.670 61.700 62.300 0.118 0.000 0.862 91 V CB 1.551 33.472 31.823 0.165 0.000 1.008 91 V HN 0.653 nan 8.190 nan 0.000 0.428 92 L N 2.749 124.006 121.223 0.057 0.000 2.327 92 L HA 0.660 5.001 4.340 0.001 0.000 0.258 92 L C 0.297 177.121 176.870 -0.077 0.000 1.024 92 L CA -0.218 54.641 54.840 0.032 0.000 0.825 92 L CB 2.775 44.875 42.059 0.068 0.000 1.386 92 L HN 0.711 nan 8.230 nan 0.000 0.417 93 T N -0.117 114.382 114.554 -0.091 0.000 2.899 93 T HA 0.032 4.382 4.350 0.001 0.000 0.295 93 T C 1.116 175.817 174.700 0.002 0.000 1.033 93 T CA -0.176 61.859 62.100 -0.108 0.000 1.084 93 T CB 0.355 69.190 68.868 -0.056 0.000 0.979 93 T HN 0.742 nan 8.240 nan 0.000 0.532 94 N N 1.408 120.121 118.700 0.023 0.000 2.512 94 N HA -0.041 4.700 4.740 0.001 0.000 0.183 94 N C -0.059 175.464 175.510 0.022 0.000 1.073 94 N CA 0.672 53.752 53.050 0.049 0.000 0.911 94 N CB 0.065 38.586 38.487 0.056 0.000 0.964 94 N HN 0.739 nan 8.380 nan 0.000 0.447 95 S N -1.235 114.468 115.700 0.006 0.000 2.655 95 S HA 0.441 4.912 4.470 0.001 0.000 0.266 95 S C -3.182 171.421 174.600 0.004 0.000 1.149 95 S CA -1.174 57.026 58.200 0.001 0.000 0.818 95 S CB 1.330 64.521 63.200 -0.015 0.000 1.130 95 S HN -0.114 nan 8.310 nan 0.000 0.476 96 P HA 0.277 nan 4.420 nan 0.000 0.266 96 P C -0.869 176.435 177.300 0.007 0.000 1.195 96 P CA -0.283 62.824 63.100 0.011 0.000 0.768 96 P CB 0.260 31.965 31.700 0.009 0.000 0.838 97 V N 3.553 123.476 119.914 0.016 0.000 2.461 97 V HA 0.301 4.421 4.120 0.001 0.000 0.275 97 V C 0.420 176.548 176.094 0.057 0.000 1.047 97 V CA 0.116 62.434 62.300 0.031 0.000 0.955 97 V CB 0.537 32.392 31.823 0.054 0.000 0.988 97 V HN 0.506 nan 8.190 nan 0.000 0.471 98 E N 2.748 123.011 120.200 0.106 0.000 2.292 98 E HA 0.534 4.885 4.350 0.001 0.000 0.272 98 E C -1.091 175.629 176.600 0.200 0.000 0.881 98 E CA -0.842 55.657 56.400 0.165 0.000 0.754 98 E CB 2.252 32.000 29.700 0.079 0.000 1.201 98 E HN 0.570 nan 8.360 nan 0.000 0.425 99 L N 3.246 124.623 121.223 0.257 0.000 2.514 99 L HA 0.106 4.446 4.340 0.001 0.000 0.280 99 L C 1.161 178.070 176.870 0.064 0.000 1.223 99 L CA 1.182 56.114 54.840 0.153 0.000 0.864 99 L CB 0.032 42.116 42.059 0.042 0.000 1.118 99 L HN 0.722 nan 8.230 nan 0.000 0.494 100 R N 1.049 121.573 120.500 0.041 0.000 3.946 100 R HA -0.225 4.115 4.340 0.001 0.000 0.329 100 R C -0.518 175.772 176.300 -0.016 0.000 1.209 100 R CA 1.218 57.324 56.100 0.009 0.000 0.909 100 R CB -0.850 29.454 30.300 0.007 0.000 1.355 100 R HN 0.637 nan 8.270 nan 0.000 0.539 101 E N 0.570 120.753 120.200 -0.028 0.000 2.141 101 E HA 0.343 4.693 4.350 0.001 0.000 0.259 101 E C -2.553 173.960 176.600 -0.145 0.000 0.883 101 E CA -2.452 53.912 56.400 -0.060 0.000 0.744 101 E CB 1.252 30.935 29.700 -0.028 0.000 1.150 101 E HN 0.021 nan 8.360 nan 0.000 0.420 102 P HA -0.075 nan 4.420 nan 0.000 0.259 102 P C -0.643 176.474 177.300 -0.305 0.000 1.163 102 P CA 0.466 63.421 63.100 -0.241 0.000 0.760 102 P CB 0.438 32.050 31.700 -0.147 0.000 0.762 103 N N 1.934 120.317 118.700 -0.529 0.000 3.229 103 N HA 0.561 5.301 4.740 0.001 0.000 0.315 103 N C -1.805 173.500 175.510 -0.342 0.000 1.520 103 N CA -0.514 52.253 53.050 -0.471 0.000 0.769 103 N CB 1.843 39.954 38.487 -0.627 0.000 1.766 103 N HN -0.044 nan 8.380 nan 0.000 0.618 104 V N 1.590 121.474 119.914 -0.049 0.000 2.668 104 V HA 0.456 4.576 4.120 0.001 0.000 0.304 104 V C -0.250 175.955 176.094 0.185 0.000 1.071 104 V CA -0.687 61.693 62.300 0.134 0.000 0.894 104 V CB 1.897 33.751 31.823 0.052 0.000 1.008 104 V HN 0.476 nan 8.190 nan 0.000 0.425 105 L N 5.365 126.559 121.223 -0.049 0.000 2.326 105 L HA 0.586 4.927 4.340 0.001 0.000 0.278 105 L C -0.662 176.163 176.870 -0.075 0.000 1.092 105 L CA -0.195 54.383 54.840 -0.437 0.000 0.810 105 L CB 1.279 42.626 42.059 -1.188 0.000 1.153 105 L HN 0.519 nan 8.230 nan 0.000 0.439 106 I N 2.595 123.220 120.570 0.091 0.000 2.509 106 I HA 0.252 4.423 4.170 0.001 0.000 0.293 106 I C -0.707 175.575 176.117 0.275 0.000 1.020 106 I CA -0.491 60.952 61.300 0.238 0.000 1.088 106 I CB 2.212 40.355 38.000 0.238 0.000 1.267 106 I HN 0.501 nan 8.210 nan 0.000 0.430 107 c N 6.775 125.504 118.600 0.216 0.000 2.258 107 c HA 0.418 4.989 4.570 0.001 0.000 0.321 107 c C -0.230 173.808 174.090 -0.086 0.000 1.168 107 c CA -0.664 55.659 56.329 -0.011 0.000 1.531 107 c CB -0.859 41.433 42.510 -0.363 0.000 2.095 107 c HN 0.643 nan 8.230 nan 0.000 0.449 108 F N 7.336 127.177 119.950 -0.182 0.000 2.434 108 F HA 0.550 5.077 4.527 0.001 0.000 0.358 108 F C 0.021 175.642 175.800 -0.299 0.000 1.136 108 F CA -0.233 57.559 58.000 -0.346 0.000 1.157 108 F CB 0.252 39.116 39.000 -0.225 0.000 1.167 108 F HN 0.476 nan 8.300 nan 0.000 0.539 109 I N 5.812 125.979 120.570 -0.671 0.000 2.321 109 I HA 0.307 4.477 4.170 0.001 0.000 0.291 109 I C -0.685 175.191 176.117 -0.402 0.000 0.998 109 I CA -0.365 60.689 61.300 -0.409 0.000 1.227 109 I CB 1.331 39.091 38.000 -0.400 0.000 1.368 109 I HN 0.562 nan 8.210 nan 0.000 0.466 110 D N 4.709 125.069 120.400 -0.067 0.000 2.583 110 D HA 0.368 5.009 4.640 0.001 0.000 0.248 110 D C -1.058 175.363 176.300 0.202 0.000 1.209 110 D CA -0.653 53.372 54.000 0.040 0.000 0.848 110 D CB 1.339 42.288 40.800 0.249 0.000 1.431 110 D HN 0.373 nan 8.370 nan 0.000 0.436 111 K N 0.443 120.891 120.400 0.079 0.000 3.619 111 K HA -0.140 4.180 4.320 0.001 0.000 0.275 111 K C -1.200 175.448 176.600 0.081 0.000 0.993 111 K CA 1.087 57.390 56.287 0.026 0.000 0.787 111 K CB -1.746 30.784 32.500 0.049 0.000 1.431 111 K HN 0.420 nan 8.250 nan 0.000 0.451 112 F N -2.863 117.060 119.950 -0.045 0.000 2.685 112 F HA 0.809 5.336 4.527 0.001 0.000 0.315 112 F C -0.683 175.165 175.800 0.079 0.000 1.126 112 F CA -0.762 57.182 58.000 -0.095 0.000 0.950 112 F CB 1.833 40.638 39.000 -0.325 0.000 1.360 112 F HN -0.106 nan 8.300 nan 0.000 0.469 113 T N 0.344 115.071 114.554 0.289 0.000 2.893 113 T HA 0.458 4.808 4.350 0.001 0.000 0.337 113 T C -3.216 171.737 174.700 0.421 0.000 1.587 113 T CA -1.188 61.084 62.100 0.287 0.000 1.066 113 T CB 1.965 70.937 68.868 0.173 0.000 1.414 113 T HN 0.447 nan 8.240 nan 0.000 0.488 114 P HA 0.260 nan 4.420 nan 0.000 0.273 114 P C -2.393 174.812 177.300 -0.157 0.000 1.250 114 P CA -1.449 61.645 63.100 -0.009 0.000 0.793 114 P CB -0.192 31.508 31.700 -0.000 0.000 1.011 115 P HA 0.082 nan 4.420 nan 0.000 0.230 115 P C -1.000 175.571 177.300 -1.215 0.000 1.791 115 P CA 0.450 62.751 63.100 -1.332 0.000 1.020 115 P CB -0.169 30.084 31.700 -2.413 0.000 1.977 116 V N 2.048 121.701 119.914 -0.435 0.000 2.733 116 V HA 0.534 4.655 4.120 0.001 0.000 0.306 116 V C -0.322 175.616 176.094 -0.260 0.000 1.084 116 V CA -0.822 61.269 62.300 -0.349 0.000 0.905 116 V CB 2.831 34.286 31.823 -0.613 0.000 1.010 116 V HN 0.145 nan 8.190 nan 0.000 0.424 117 V N 4.044 123.897 119.914 -0.102 0.000 3.098 117 V HA 0.590 4.710 4.120 0.001 0.000 0.294 117 V C -1.779 174.209 176.094 -0.177 0.000 1.351 117 V CA -0.536 61.641 62.300 -0.206 0.000 0.999 117 V CB 2.903 34.615 31.823 -0.184 0.000 1.104 117 V HN 0.907 nan 8.190 nan 0.000 0.438 118 N N 3.124 121.687 118.700 -0.229 0.000 2.446 118 N HA 0.658 5.398 4.740 0.001 0.000 0.265 118 N C -1.116 174.242 175.510 -0.254 0.000 0.975 118 N CA -0.162 52.779 53.050 -0.181 0.000 0.928 118 N CB 1.997 40.402 38.487 -0.136 0.000 1.160 118 N HN 0.465 nan 8.380 nan 0.000 0.495 119 V N 1.783 121.516 119.914 -0.301 0.000 2.487 119 V HA 0.568 4.689 4.120 0.001 0.000 0.298 119 V C -0.080 175.823 176.094 -0.318 0.000 1.028 119 V CA -0.462 61.553 62.300 -0.476 0.000 0.860 119 V CB 1.941 33.140 31.823 -1.041 0.000 0.991 119 V HN 0.572 nan 8.190 nan 0.000 0.427 120 T N 3.056 117.437 114.554 -0.288 0.000 2.886 120 T HA 0.461 4.811 4.350 0.001 0.000 0.292 120 T C -1.056 173.566 174.700 -0.130 0.000 1.012 120 T CA -0.437 61.590 62.100 -0.122 0.000 0.982 120 T CB 1.292 70.135 68.868 -0.041 0.000 1.018 120 T HN 0.570 nan 8.240 nan 0.000 0.451 121 W N 2.586 123.897 121.300 0.019 0.000 2.365 121 W HA 0.672 5.332 4.660 0.001 0.000 0.316 121 W C -0.516 176.037 176.519 0.056 0.000 1.164 121 W CA -0.820 56.555 57.345 0.051 0.000 1.204 121 W CB 0.875 30.386 29.460 0.086 0.000 1.213 121 W HN 0.288 nan 8.180 nan 0.000 0.539 122 L N 3.895 125.344 121.223 0.376 0.000 2.381 122 L HA 0.548 4.889 4.340 0.001 0.000 0.274 122 L C -0.247 176.705 176.870 0.137 0.000 0.988 122 L CA -1.158 53.803 54.840 0.201 0.000 0.824 122 L CB 1.983 44.120 42.059 0.129 0.000 1.263 122 L HN 0.355 nan 8.230 nan 0.000 0.410 123 R N 4.038 124.526 120.500 -0.019 0.000 2.360 123 R HA 0.340 4.680 4.340 0.001 0.000 0.318 123 R C -0.501 175.684 176.300 -0.191 0.000 0.950 123 R CA -0.357 55.544 56.100 -0.332 0.000 0.837 123 R CB 0.598 30.681 30.300 -0.363 0.000 1.165 123 R HN 0.724 nan 8.270 nan 0.000 0.458 124 N N 3.410 122.004 118.700 -0.177 0.000 2.756 124 N HA -0.179 4.561 4.740 0.001 0.000 0.248 124 N C 0.504 176.001 175.510 -0.022 0.000 1.062 124 N CA 1.414 54.422 53.050 -0.070 0.000 0.696 124 N CB -1.140 37.306 38.487 -0.069 0.000 0.946 124 N HN 1.109 nan 8.380 nan 0.000 0.548 125 G N -0.745 108.057 108.800 0.003 0.000 2.196 125 G HA2 -0.388 3.572 3.960 0.001 0.000 0.268 125 G HA3 -0.388 3.572 3.960 0.001 0.000 0.268 125 G C 0.068 174.979 174.900 0.018 0.000 0.975 125 G CA 1.504 46.614 45.100 0.017 0.000 0.648 125 G HN 0.911 nan 8.290 nan 0.000 0.538 126 K N -0.408 120.001 120.400 0.015 0.000 2.385 126 K HA 0.752 5.072 4.320 0.001 0.000 0.248 126 K C -3.099 173.530 176.600 0.047 0.000 0.955 126 K CA -2.484 53.818 56.287 0.026 0.000 0.816 126 K CB 2.566 35.075 32.500 0.016 0.000 1.250 126 K HN -0.032 nan 8.250 nan 0.000 0.434 127 P HA -0.101 nan 4.420 nan 0.000 0.270 127 P C -1.033 176.326 177.300 0.097 0.000 1.221 127 P CA -0.402 62.750 63.100 0.087 0.000 0.788 127 P CB 0.420 32.161 31.700 0.068 0.000 0.904 128 V N -2.272 117.723 119.914 0.135 0.000 2.637 128 V HA 0.276 4.396 4.120 0.001 0.000 0.274 128 V C 0.023 176.202 176.094 0.142 0.000 1.004 128 V CA -0.332 62.046 62.300 0.129 0.000 0.894 128 V CB 0.660 32.570 31.823 0.145 0.000 1.046 128 V HN 0.407 nan 8.190 nan 0.000 0.467 129 T N 1.281 115.898 114.554 0.106 0.000 3.223 129 T HA 0.291 4.641 4.350 0.001 0.000 0.259 129 T C 0.541 175.293 174.700 0.086 0.000 1.015 129 T CA 0.713 62.874 62.100 0.103 0.000 0.908 129 T CB -0.122 68.794 68.868 0.080 0.000 1.054 129 T HN 0.909 nan 8.240 nan 0.000 0.567 130 T N -0.407 114.195 114.554 0.081 0.000 3.071 130 T HA 0.511 4.862 4.350 0.001 0.000 0.311 130 T C 0.723 175.455 174.700 0.053 0.000 1.042 130 T CA 0.514 62.651 62.100 0.062 0.000 1.028 130 T CB 0.954 69.852 68.868 0.050 0.000 1.068 130 T HN 0.285 nan 8.240 nan 0.000 0.451 131 G N 2.445 111.273 108.800 0.046 0.000 2.179 131 G HA2 -0.167 3.794 3.960 0.001 0.000 0.220 131 G HA3 -0.167 3.794 3.960 0.001 0.000 0.220 131 G C 0.112 175.033 174.900 0.036 0.000 0.990 131 G CA 0.167 45.285 45.100 0.030 0.000 0.646 131 G HN 1.758 nan 8.290 nan 0.000 0.517 132 V N -0.103 119.855 119.914 0.073 0.000 2.743 132 V HA 0.945 5.065 4.120 0.001 0.000 0.301 132 V C 0.389 176.563 176.094 0.134 0.000 1.057 132 V CA 0.243 62.620 62.300 0.129 0.000 1.006 132 V CB 1.486 33.449 31.823 0.234 0.000 1.024 132 V HN 1.476 nan 8.190 nan 0.000 0.473 133 S N 1.795 117.601 115.700 0.177 0.000 2.720 133 S HA 0.924 5.394 4.470 0.001 0.000 0.287 133 S C -0.888 173.789 174.600 0.129 0.000 1.168 133 S CA -0.390 57.890 58.200 0.132 0.000 0.832 133 S CB 2.239 65.495 63.200 0.093 0.000 1.166 133 S HN 1.346 nan 8.310 nan 0.000 0.493 134 E N -0.981 119.253 120.200 0.057 0.000 2.403 134 E HA 0.517 4.867 4.350 0.001 0.000 0.280 134 E C -1.202 175.383 176.600 -0.025 0.000 1.101 134 E CA -1.135 55.187 56.400 -0.130 0.000 0.856 134 E CB 0.852 30.162 29.700 -0.650 0.000 1.303 134 E HN 0.791 nan 8.360 nan 0.000 0.441 135 T N -1.572 112.962 114.554 -0.034 0.000 2.936 135 T HA 0.678 5.029 4.350 0.001 0.000 0.282 135 T C 0.807 175.406 174.700 -0.169 0.000 1.003 135 T CA -0.165 61.942 62.100 0.011 0.000 1.005 135 T CB 1.250 70.217 68.868 0.166 0.000 1.097 135 T HN 0.804 nan 8.240 nan 0.000 0.532 136 V N -1.246 118.534 119.914 -0.224 0.000 3.665 136 V HA 0.622 4.743 4.120 0.001 0.000 0.279 136 V C -0.054 175.853 176.094 -0.311 0.000 1.000 136 V CA -1.246 60.829 62.300 -0.375 0.000 0.935 136 V CB -0.485 31.074 31.823 -0.440 0.000 1.240 136 V HN 0.756 nan 8.190 nan 0.000 0.418 137 F N 1.387 121.354 119.950 0.028 0.000 2.445 137 F HA 0.545 5.073 4.527 0.001 0.000 0.359 137 F C 0.339 176.260 175.800 0.201 0.000 1.101 137 F CA -0.275 57.789 58.000 0.107 0.000 1.177 137 F CB 0.066 39.058 39.000 -0.013 0.000 1.110 137 F HN 0.217 nan 8.300 nan 0.000 0.522 138 L N 6.062 127.481 121.223 0.326 0.000 2.307 138 L HA 0.434 4.774 4.340 0.001 0.000 0.282 138 L C -2.081 174.947 176.870 0.264 0.000 1.051 138 L CA -2.089 52.908 54.840 0.263 0.000 0.804 138 L CB 1.483 43.675 42.059 0.221 0.000 1.197 138 L HN 0.341 nan 8.230 nan 0.000 0.431 139 P HA 0.271 nan 4.420 nan 0.000 0.277 139 P C -0.985 176.256 177.300 -0.098 0.000 1.240 139 P CA -0.468 62.601 63.100 -0.051 0.000 0.798 139 P CB 1.304 32.986 31.700 -0.030 0.000 0.979 140 R N 0.428 120.790 120.500 -0.229 0.000 2.828 140 R HA 0.192 4.532 4.340 0.001 0.000 0.264 140 R C 1.367 177.568 176.300 -0.164 0.000 1.022 140 R CA -0.592 55.411 56.100 -0.162 0.000 1.021 140 R CB 0.829 31.006 30.300 -0.204 0.000 1.163 140 R HN 0.392 nan 8.270 nan 0.000 0.494 141 E N 0.793 120.905 120.200 -0.146 0.000 2.160 141 E HA -0.205 4.145 4.350 0.001 0.000 0.195 141 E C 0.548 176.896 176.600 -0.420 0.000 0.991 141 E CA 1.980 58.275 56.400 -0.176 0.000 0.810 141 E CB 0.110 29.733 29.700 -0.128 0.000 0.742 141 E HN 0.575 nan 8.360 nan 0.000 0.466 142 D N -1.982 118.158 120.400 -0.434 0.000 2.340 142 D HA -0.053 4.587 4.640 0.001 0.000 0.220 142 D C -0.326 175.542 176.300 -0.722 0.000 1.039 142 D CA 0.440 54.081 54.000 -0.598 0.000 0.866 142 D CB -0.482 40.134 40.800 -0.307 0.000 0.913 142 D HN 0.469 nan 8.370 nan 0.000 0.523 143 H N -1.943 116.974 119.070 -0.256 0.000 3.071 143 H HA -0.112 4.444 4.556 0.001 0.000 0.243 143 H C -0.141 174.849 175.328 -0.564 0.000 1.221 143 H CA 0.159 55.988 56.048 -0.365 0.000 1.109 143 H CB -1.947 27.677 29.762 -0.230 0.000 1.236 143 H HN 0.213 nan 8.280 nan 0.000 0.332 144 L N -0.477 120.446 121.223 -0.501 0.000 2.687 144 L HA 0.681 5.021 4.340 0.001 0.000 0.252 144 L C 0.276 176.584 176.870 -0.937 0.000 1.115 144 L CA -0.904 53.589 54.840 -0.577 0.000 0.893 144 L CB 0.537 42.425 42.059 -0.284 0.000 1.670 144 L HN -0.076 nan 8.230 nan 0.000 0.531 145 F N -1.108 118.533 119.950 -0.516 0.000 2.620 145 F HA 0.671 5.198 4.527 0.001 0.000 0.320 145 F C -0.403 175.034 175.800 -0.604 0.000 1.069 145 F CA -0.850 56.822 58.000 -0.546 0.000 0.953 145 F CB 1.677 40.297 39.000 -0.634 0.000 1.322 145 F HN 0.284 nan 8.300 nan 0.000 0.479 146 R N 0.631 121.065 120.500 -0.111 0.000 2.808 146 R HA 0.842 5.183 4.340 0.001 0.000 0.272 146 R C -1.760 174.471 176.300 -0.114 0.000 0.995 146 R CA -1.210 54.777 56.100 -0.188 0.000 0.917 146 R CB 2.734 32.815 30.300 -0.365 0.000 1.217 146 R HN 0.647 nan 8.270 nan 0.000 0.471 147 K N 1.664 121.861 120.400 -0.337 0.000 2.527 147 K HA 0.468 4.788 4.320 0.001 0.000 0.260 147 K C -1.786 174.501 176.600 -0.522 0.000 0.937 147 K CA -0.709 55.437 56.287 -0.235 0.000 0.826 147 K CB 1.704 34.166 32.500 -0.064 0.000 1.359 147 K HN 0.462 nan 8.250 nan 0.000 0.434 148 F N 1.862 121.697 119.950 -0.192 0.000 2.495 148 F HA 0.408 4.935 4.527 0.001 0.000 0.327 148 F C -0.239 175.330 175.800 -0.386 0.000 1.103 148 F CA -0.538 57.277 58.000 -0.307 0.000 0.949 148 F CB 1.656 40.441 39.000 -0.358 0.000 1.142 148 F HN 0.493 nan 8.300 nan 0.000 0.457 149 H N 1.529 120.431 119.070 -0.279 0.000 2.538 149 H HA 0.569 5.125 4.556 0.001 0.000 0.353 149 H C -1.418 173.918 175.328 0.013 0.000 1.109 149 H CA -0.887 55.123 56.048 -0.063 0.000 1.192 149 H CB 1.414 31.130 29.762 -0.078 0.000 1.555 149 H HN 0.453 nan 8.280 nan 0.000 0.518 150 Y N 1.775 122.335 120.300 0.434 0.000 2.499 150 Y HA 0.486 5.037 4.550 0.001 0.000 0.347 150 Y C -1.025 174.887 175.900 0.021 0.000 0.987 150 Y CA -1.152 57.110 58.100 0.270 0.000 1.044 150 Y CB 1.869 40.398 38.460 0.115 0.000 1.245 150 Y HN 0.387 nan 8.280 nan 0.000 0.461 151 L N 4.923 126.051 121.223 -0.159 0.000 2.504 151 L HA 0.638 4.978 4.340 0.001 0.000 0.265 151 L C -3.109 173.626 176.870 -0.225 0.000 0.975 151 L CA -2.308 52.235 54.840 -0.494 0.000 0.864 151 L CB 1.807 42.993 42.059 -1.455 0.000 1.212 151 L HN 0.265 nan 8.230 nan 0.000 0.416 152 P HA 0.454 nan 4.420 nan 0.000 0.276 152 P C -1.439 175.945 177.300 0.140 0.000 1.230 152 P CA 0.202 63.325 63.100 0.038 0.000 0.776 152 P CB 0.552 32.246 31.700 -0.009 0.000 0.888 153 F N 0.889 120.727 119.950 -0.186 0.000 2.773 153 F HA 0.553 5.081 4.527 0.001 0.000 0.314 153 F C -2.349 173.408 175.800 -0.072 0.000 1.160 153 F CA -1.500 56.419 58.000 -0.135 0.000 0.920 153 F CB 0.797 39.638 39.000 -0.265 0.000 1.323 153 F HN -0.007 nan 8.300 nan 0.000 0.457 154 L N 3.286 124.480 121.223 -0.050 0.000 2.277 154 L HA 0.519 4.860 4.340 0.001 0.000 0.284 154 L C -2.408 174.504 176.870 0.070 0.000 1.028 154 L CA -1.842 52.929 54.840 -0.116 0.000 0.835 154 L CB 1.689 43.753 42.059 0.008 0.000 1.215 154 L HN 0.444 nan 8.230 nan 0.000 0.425 155 P HA 0.069 nan 4.420 nan 0.000 0.267 155 P C -0.877 176.612 177.300 0.314 0.000 1.200 155 P CA 0.101 63.421 63.100 0.366 0.000 0.772 155 P CB 0.909 32.831 31.700 0.371 0.000 0.855 156 S N 0.022 115.945 115.700 0.372 0.000 2.604 156 S HA 0.204 4.675 4.470 0.001 0.000 0.296 156 S C 0.969 175.630 174.600 0.102 0.000 1.097 156 S CA -0.068 58.219 58.200 0.145 0.000 0.883 156 S CB -0.086 63.194 63.200 0.135 0.000 1.081 156 S HN 0.492 nan 8.310 nan 0.000 0.448 157 T N 2.013 116.504 114.554 -0.105 0.000 2.803 157 T HA -0.136 4.214 4.350 0.001 0.000 0.269 157 T C 1.288 175.996 174.700 0.013 0.000 1.052 157 T CA 1.846 63.889 62.100 -0.095 0.000 1.136 157 T CB -0.726 68.038 68.868 -0.173 0.000 0.864 157 T HN 0.779 nan 8.240 nan 0.000 0.467 158 E N 1.390 121.605 120.200 0.024 0.000 2.160 158 E HA -0.059 4.292 4.350 0.001 0.000 0.195 158 E C 0.178 176.815 176.600 0.062 0.000 0.991 158 E CA 0.948 57.371 56.400 0.038 0.000 0.810 158 E CB -0.085 29.637 29.700 0.036 0.000 0.742 158 E HN 0.553 nan 8.360 nan 0.000 0.466 159 D N -0.099 120.374 120.400 0.121 0.000 2.181 159 D HA 0.295 4.935 4.640 0.001 0.000 0.248 159 D C -0.665 175.721 176.300 0.144 0.000 1.020 159 D CA -0.485 53.577 54.000 0.103 0.000 0.891 159 D CB 2.096 43.009 40.800 0.188 0.000 1.187 159 D HN -0.069 nan 8.370 nan 0.000 0.443 160 V N -0.740 119.165 119.914 -0.014 0.000 2.876 160 V HA 0.712 4.832 4.120 0.001 0.000 0.312 160 V C -1.551 174.501 176.094 -0.071 0.000 1.085 160 V CA -0.704 61.655 62.300 0.098 0.000 0.945 160 V CB 1.405 33.349 31.823 0.201 0.000 1.017 160 V HN 0.386 nan 8.190 nan 0.000 0.428 161 Y N 0.857 121.251 120.300 0.157 0.000 2.536 161 Y HA 0.813 5.364 4.550 0.001 0.000 0.347 161 Y C -0.344 175.729 175.900 0.288 0.000 1.000 161 Y CA -0.901 57.328 58.100 0.216 0.000 1.051 161 Y CB 2.210 40.776 38.460 0.177 0.000 1.259 161 Y HN 0.715 nan 8.280 nan 0.000 0.468 162 D N 0.704 121.372 120.400 0.448 0.000 2.896 162 D HA 0.226 4.866 4.640 0.001 0.000 0.241 162 D C -1.437 174.990 176.300 0.211 0.000 1.188 162 D CA -0.296 53.897 54.000 0.321 0.000 0.879 162 D CB 2.574 43.499 40.800 0.209 0.000 1.553 162 D HN 0.561 nan 8.370 nan 0.000 0.515 163 c N 3.437 122.021 118.600 -0.027 0.000 2.239 163 c HA 0.449 5.020 4.570 0.001 0.000 0.325 163 c C 0.347 174.252 174.090 -0.307 0.000 1.231 163 c CA -0.596 55.450 56.329 -0.470 0.000 1.652 163 c CB -0.657 41.379 42.510 -0.790 0.000 2.284 163 c HN 0.507 nan 8.230 nan 0.000 0.499 164 R N 4.395 124.725 120.500 -0.283 0.000 2.265 164 R HA 0.682 5.023 4.340 0.001 0.000 0.319 164 R C -1.130 175.004 176.300 -0.277 0.000 1.006 164 R CA -0.227 55.750 56.100 -0.205 0.000 0.880 164 R CB 1.327 31.553 30.300 -0.122 0.000 1.077 164 R HN 0.651 nan 8.270 nan 0.000 0.454 165 V N 4.215 123.984 119.914 -0.242 0.000 2.638 165 V HA 0.405 4.526 4.120 0.001 0.000 0.306 165 V C -1.301 174.673 176.094 -0.201 0.000 1.052 165 V CA -0.546 61.589 62.300 -0.276 0.000 0.885 165 V CB 2.101 33.722 31.823 -0.336 0.000 0.999 165 V HN 0.896 nan 8.190 nan 0.000 0.424 166 E N 5.915 125.994 120.200 -0.202 0.000 2.176 166 E HA 0.521 4.871 4.350 0.001 0.000 0.267 166 E C -1.318 175.160 176.600 -0.202 0.000 0.893 166 E CA -0.584 55.721 56.400 -0.157 0.000 0.761 166 E CB 1.754 31.373 29.700 -0.135 0.000 1.133 166 E HN 0.771 nan 8.360 nan 0.000 0.409 167 H N 2.441 121.348 119.070 -0.271 0.000 3.016 167 H HA 0.107 4.663 4.556 0.001 0.000 0.362 167 H C -0.303 174.933 175.328 -0.152 0.000 1.233 167 H CA -0.662 55.168 56.048 -0.362 0.000 1.124 167 H CB 1.058 30.619 29.762 -0.336 0.000 1.850 167 H HN 0.660 nan 8.280 nan 0.000 0.549 168 W N 1.913 122.942 121.300 -0.452 0.000 2.519 168 W HA 0.025 4.686 4.660 0.001 0.000 0.266 168 W C 1.860 178.376 176.519 -0.005 0.000 1.253 168 W CA 1.071 58.298 57.345 -0.198 0.000 1.274 168 W CB -0.959 28.353 29.460 -0.246 0.000 1.114 168 W HN 0.748 nan 8.180 nan 0.000 0.596 169 G N 0.334 109.392 108.800 0.429 0.000 2.511 169 G HA2 0.032 3.992 3.960 0.001 0.000 0.217 169 G HA3 0.032 3.992 3.960 0.001 0.000 0.217 169 G C 0.682 175.695 174.900 0.188 0.000 1.133 169 G CA -0.032 45.261 45.100 0.323 0.000 0.792 169 G HN -0.019 nan 8.290 nan 0.000 0.539 170 L N 1.061 122.387 121.223 0.172 0.000 2.375 170 L HA 0.288 4.629 4.340 0.001 0.000 0.271 170 L C 0.282 177.197 176.870 0.075 0.000 1.107 170 L CA -0.727 54.161 54.840 0.081 0.000 0.806 170 L CB 1.451 43.533 42.059 0.038 0.000 1.146 170 L HN 0.121 nan 8.230 nan 0.000 0.447 171 D N -0.160 120.268 120.400 0.046 0.000 2.388 171 D HA 0.107 4.747 4.640 0.001 0.000 0.221 171 D C -0.398 175.917 176.300 0.025 0.000 1.133 171 D CA -0.188 53.835 54.000 0.039 0.000 0.831 171 D CB 0.130 40.947 40.800 0.028 0.000 0.962 171 D HN 0.658 nan 8.370 nan 0.000 0.502 172 E N -1.781 118.430 120.200 0.019 0.000 2.584 172 E HA 0.321 4.671 4.350 0.001 0.000 0.295 172 E C -3.199 173.394 176.600 -0.011 0.000 1.109 172 E CA -1.676 54.727 56.400 0.005 0.000 0.900 172 E CB -0.046 29.654 29.700 -0.001 0.000 1.195 172 E HN -0.261 nan 8.360 nan 0.000 0.433 173 P HA 0.032 nan 4.420 nan 0.000 0.269 173 P C -1.115 176.155 177.300 -0.051 0.000 1.205 173 P CA -0.363 62.710 63.100 -0.045 0.000 0.780 173 P CB 0.319 31.992 31.700 -0.044 0.000 0.858 174 L N 2.414 123.591 121.223 -0.076 0.000 2.362 174 L HA 0.463 4.803 4.340 0.001 0.000 0.275 174 L C -1.425 175.397 176.870 -0.080 0.000 0.998 174 L CA -0.268 54.529 54.840 -0.073 0.000 0.820 174 L CB 1.142 43.146 42.059 -0.091 0.000 1.270 174 L HN 0.181 nan 8.230 nan 0.000 0.415 175 L N 5.755 126.950 121.223 -0.046 0.000 2.353 175 L HA 0.489 4.830 4.340 0.001 0.000 0.270 175 L C -0.233 176.647 176.870 0.016 0.000 1.003 175 L CA -0.640 54.186 54.840 -0.024 0.000 0.862 175 L CB 1.109 43.167 42.059 -0.002 0.000 1.221 175 L HN 0.476 nan 8.230 nan 0.000 0.430 176 K N 3.064 123.470 120.400 0.011 0.000 2.227 176 K HA 0.277 4.598 4.320 0.001 0.000 0.280 176 K C -0.507 176.200 176.600 0.178 0.000 1.041 176 K CA -0.351 55.977 56.287 0.069 0.000 0.905 176 K CB 1.211 33.724 32.500 0.022 0.000 1.068 176 K HN 0.522 nan 8.250 nan 0.000 0.470 177 H N 1.700 120.830 119.070 0.100 0.000 2.488 177 H HA 0.248 4.804 4.556 0.001 0.000 0.347 177 H C -1.156 174.326 175.328 0.256 0.000 1.174 177 H CA -0.494 55.646 56.048 0.155 0.000 1.307 177 H CB 1.130 30.942 29.762 0.084 0.000 1.517 177 H HN 0.627 nan 8.280 nan 0.000 0.554 178 W N 4.178 125.231 121.300 -0.411 0.000 3.615 178 W HA 0.215 4.876 4.660 0.001 0.000 0.319 178 W C -1.679 174.610 176.519 -0.383 0.000 1.172 178 W CA -0.354 56.815 57.345 -0.293 0.000 1.240 178 W CB 0.923 30.321 29.460 -0.103 0.000 1.313 178 W HN 0.773 nan 8.180 nan 0.000 0.487 179 E N 3.642 123.101 120.200 -1.236 0.000 2.435 179 E HA 0.525 4.875 4.350 0.001 0.000 0.272 179 E C -2.039 173.901 176.600 -1.100 0.000 1.031 179 E CA -1.165 54.712 56.400 -0.872 0.000 0.872 179 E CB 2.452 31.945 29.700 -0.345 0.000 1.588 179 E HN 0.345 nan 8.360 nan 0.000 0.460 180 F N 1.421 121.020 119.950 -0.585 0.000 2.449 180 F HA 0.392 4.919 4.527 0.001 0.000 0.342 180 F C -0.554 175.134 175.800 -0.186 0.000 1.127 180 F CA -0.699 57.089 58.000 -0.354 0.000 0.975 180 F CB 1.131 40.062 39.000 -0.114 0.000 1.146 180 F HN 0.397 nan 8.300 nan 0.000 0.444 181 D N 0.000 120.562 120.400 0.270 0.000 6.856 181 D HA 0.000 4.640 4.640 0.001 0.000 0.175 181 D CA 0.000 54.103 54.000 0.172 0.000 0.868 181 D CB 0.000 40.826 40.800 0.043 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683