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 1hqr_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTXGV 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 0.000 176.546 176.600 -0.090 0.000 1.382 3 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 3 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 4 E N 0.473 120.631 120.200 -0.069 0.000 2.072 4 E HA -0.036 4.314 4.350 0.001 0.000 0.191 4 E C 0.335 176.609 176.600 -0.542 0.000 0.985 4 E CA 1.168 57.459 56.400 -0.181 0.000 0.801 4 E CB 0.146 29.889 29.700 0.072 0.000 0.750 4 E HN 0.745 nan 8.360 nan 0.000 0.452 5 H N -1.695 117.357 119.070 -0.029 0.000 3.046 5 H HA 0.344 4.900 4.556 -0.000 0.000 0.363 5 H C -1.294 173.965 175.328 -0.116 0.000 1.203 5 H CA -0.610 55.374 56.048 -0.106 0.000 1.169 5 H CB 1.832 31.616 29.762 0.038 0.000 1.851 5 H HN -0.183 nan 8.280 nan 0.000 0.546 6 V N 4.050 123.877 119.914 -0.144 0.000 2.623 6 V HA 0.364 4.485 4.120 0.001 0.000 0.304 6 V C -0.019 176.008 176.094 -0.113 0.000 1.054 6 V CA -0.568 61.674 62.300 -0.095 0.000 0.882 6 V CB 2.100 33.860 31.823 -0.106 0.000 1.002 6 V HN 0.501 nan 8.190 nan 0.000 0.424 7 I N 5.613 126.205 120.570 0.036 0.000 2.404 7 I HA 0.565 4.735 4.170 0.001 0.000 0.293 7 I C -0.703 175.409 176.117 -0.007 0.000 0.992 7 I CA -0.478 60.896 61.300 0.123 0.000 1.149 7 I CB 1.797 39.967 38.000 0.283 0.000 1.315 7 I HN 0.405 nan 8.210 nan 0.000 0.446 8 I N 5.516 126.031 120.570 -0.092 0.000 2.466 8 I HA 0.245 4.415 4.170 0.001 0.000 0.289 8 I C -0.377 175.436 176.117 -0.506 0.000 1.026 8 I CA -0.577 60.586 61.300 -0.230 0.000 1.078 8 I CB 2.146 40.048 38.000 -0.164 0.000 1.249 8 I HN 0.597 nan 8.210 nan 0.000 0.429 9 Q N 5.867 125.263 119.800 -0.673 0.000 2.421 9 Q HA 0.602 4.942 4.340 0.001 0.000 0.242 9 Q C -0.981 174.630 176.000 -0.648 0.000 1.024 9 Q CA -0.556 54.612 55.803 -1.059 0.000 0.891 9 Q CB 1.206 29.345 28.738 -0.998 0.000 1.222 9 Q HN 0.779 nan 8.270 nan 0.000 0.483 10 A N 4.928 127.400 122.820 -0.580 0.000 2.271 10 A HA 0.540 4.861 4.320 0.001 0.000 0.317 10 A C -0.988 176.396 177.584 -0.332 0.000 1.245 10 A CA -0.581 51.252 52.037 -0.340 0.000 0.857 10 A CB 0.609 19.491 19.000 -0.196 0.000 1.175 10 A HN 0.838 nan 8.150 nan 0.000 0.512 11 E N 1.530 121.615 120.200 -0.191 0.000 2.331 11 E HA 0.706 5.056 4.350 0.001 0.000 0.275 11 E C -1.145 175.512 176.600 0.095 0.000 0.895 11 E CA -0.689 55.651 56.400 -0.100 0.000 0.753 11 E CB 1.861 31.516 29.700 -0.076 0.000 1.216 11 E HN 0.661 nan 8.360 nan 0.000 0.434 12 F N 0.251 120.251 119.950 0.083 0.000 2.650 12 F HA 0.781 5.308 4.527 0.000 0.000 0.320 12 F C -1.844 174.040 175.800 0.140 0.000 1.091 12 F CA -1.465 56.592 58.000 0.096 0.000 0.962 12 F CB 1.497 40.555 39.000 0.096 0.000 1.363 12 F HN 0.539 nan 8.300 nan 0.000 0.482 13 Y N 1.947 122.510 120.300 0.438 0.000 2.441 13 Y HA 0.685 5.236 4.550 0.001 0.000 0.334 13 Y C -2.129 173.926 175.900 0.259 0.000 1.061 13 Y CA -1.051 57.215 58.100 0.277 0.000 1.032 13 Y CB 1.821 40.353 38.460 0.121 0.000 1.266 13 Y HN 0.972 nan 8.280 nan 0.000 0.441 14 L N 5.411 126.469 121.223 -0.275 0.000 2.323 14 L HA 0.686 5.027 4.340 0.001 0.000 0.265 14 L C -1.519 175.253 176.870 -0.164 0.000 1.012 14 L CA -0.434 54.326 54.840 -0.132 0.000 0.820 14 L CB 2.065 44.036 42.059 -0.146 0.000 1.334 14 L HN 0.752 nan 8.230 nan 0.000 0.427 15 N N 1.384 120.072 118.700 -0.020 0.000 2.329 15 N HA 0.492 5.233 4.740 0.001 0.000 0.282 15 N C -2.391 173.109 175.510 -0.017 0.000 1.198 15 N CA -0.777 52.287 53.050 0.023 0.000 0.790 15 N CB 2.489 41.040 38.487 0.106 0.000 1.579 15 N HN 0.475 nan 8.380 nan 0.000 0.475 16 P HA 0.149 nan 4.420 nan 0.000 0.256 16 P C -0.402 176.906 177.300 0.012 0.000 1.335 16 P CA 0.380 63.485 63.100 0.008 0.000 0.808 16 P CB 0.287 31.980 31.700 -0.011 0.000 1.305 17 D N 0.380 120.777 120.400 -0.004 0.000 2.224 17 D HA -0.090 4.550 4.640 0.001 0.000 0.205 17 D C 0.620 176.897 176.300 -0.038 0.000 0.965 17 D CA 0.582 54.583 54.000 0.002 0.000 0.852 17 D CB -0.263 40.546 40.800 0.014 0.000 0.947 17 D HN 0.147 nan 8.370 nan 0.000 0.494 18 Q N -0.336 119.404 119.800 -0.099 0.000 2.460 18 Q HA -0.164 4.176 4.340 0.001 0.000 0.311 18 Q C -1.067 174.792 176.000 -0.235 0.000 1.396 18 Q CA 0.501 56.242 55.803 -0.103 0.000 0.838 18 Q CB -1.735 27.069 28.738 0.110 0.000 1.140 18 Q HN 0.397 nan 8.270 nan 0.000 0.415 19 S N -1.747 113.671 115.700 -0.469 0.000 2.594 19 S HA 0.820 5.290 4.470 0.001 0.000 0.296 19 S C 0.213 174.587 174.600 -0.377 0.000 1.124 19 S CA -0.260 57.779 58.200 -0.269 0.000 1.011 19 S CB 2.322 65.471 63.200 -0.085 0.000 1.016 19 S HN 0.371 nan 8.310 nan 0.000 0.485 20 G N 0.623 109.281 108.800 -0.236 0.000 2.613 20 G HA2 0.742 4.703 3.960 0.001 0.000 0.303 20 G HA3 0.742 4.703 3.960 0.001 0.000 0.303 20 G C -1.044 173.573 174.900 -0.473 0.000 1.312 20 G CA -0.855 44.091 45.100 -0.256 0.000 1.036 20 G HN 0.869 nan 8.290 nan 0.000 0.513 21 E N -1.846 118.004 120.200 -0.582 0.000 2.400 21 E HA 0.448 4.798 4.350 0.001 0.000 0.285 21 E C -2.355 174.143 176.600 -0.170 0.000 1.005 21 E CA -0.678 55.447 56.400 -0.457 0.000 0.816 21 E CB 1.989 31.155 29.700 -0.889 0.000 1.220 21 E HN 0.344 nan 8.360 nan 0.000 0.426 22 F N 5.147 125.016 119.950 -0.134 0.000 2.581 22 F HA 0.735 5.263 4.527 0.000 0.000 0.311 22 F C -1.534 174.215 175.800 -0.085 0.000 1.113 22 F CA -0.411 57.542 58.000 -0.078 0.000 0.935 22 F CB 1.511 40.511 39.000 -0.001 0.000 1.232 22 F HN 0.567 nan 8.300 nan 0.000 0.445 23 M N 4.184 123.510 119.600 -0.455 0.000 2.790 23 M HA 0.601 5.081 4.480 0.001 0.000 0.272 23 M C -2.513 173.492 176.300 -0.491 0.000 1.168 23 M CA -0.631 54.465 55.300 -0.340 0.000 0.829 23 M CB 1.563 34.098 32.600 -0.108 0.000 1.675 23 M HN 0.281 nan 8.290 nan 0.000 0.505 24 F N 1.330 120.884 119.950 -0.659 0.000 2.467 24 F HA 0.589 5.117 4.527 0.000 0.000 0.336 24 F C -0.518 175.199 175.800 -0.139 0.000 1.123 24 F CA -0.449 57.312 58.000 -0.398 0.000 0.964 24 F CB 1.413 40.183 39.000 -0.383 0.000 1.136 24 F HN 0.709 nan 8.300 nan 0.000 0.447 25 D N 4.583 124.996 120.400 0.022 0.000 2.381 25 D HA 0.146 4.786 4.640 0.001 0.000 0.235 25 D C -1.502 174.894 176.300 0.160 0.000 1.068 25 D CA -0.225 53.831 54.000 0.093 0.000 0.832 25 D CB 0.920 41.726 40.800 0.010 0.000 1.101 25 D HN 0.326 nan 8.370 nan 0.000 0.515 26 F N 3.630 123.653 119.950 0.121 0.000 2.427 26 F HA 0.221 4.748 4.527 -0.000 0.000 0.346 26 F C 0.711 176.579 175.800 0.114 0.000 1.120 26 F CA -0.571 57.503 58.000 0.124 0.000 1.033 26 F CB 0.872 39.953 39.000 0.135 0.000 1.126 26 F HN 0.297 nan 8.300 nan 0.000 0.462 27 D N 4.042 123.945 120.400 -0.828 0.000 2.964 27 D HA -0.239 4.401 4.640 0.001 0.000 0.226 27 D C 1.088 177.289 176.300 -0.165 0.000 1.187 27 D CA 2.047 55.717 54.000 -0.550 0.000 0.787 27 D CB -0.930 39.465 40.800 -0.675 0.000 1.085 27 D HN 1.091 nan 8.370 nan 0.000 0.413 28 G N -1.634 107.136 108.800 -0.051 0.000 3.288 28 G HA2 -0.171 3.789 3.960 0.001 0.000 0.195 28 G HA3 -0.171 3.789 3.960 0.001 0.000 0.195 28 G C -0.195 174.775 174.900 0.118 0.000 1.093 28 G CA 0.033 45.157 45.100 0.041 0.000 0.852 28 G HN 0.346 nan 8.290 nan 0.000 0.453 29 D N 1.220 121.719 120.400 0.165 0.000 2.340 29 D HA 0.380 5.020 4.640 0.001 0.000 0.251 29 D C -0.123 176.321 176.300 0.240 0.000 1.080 29 D CA -0.309 53.809 54.000 0.196 0.000 0.971 29 D CB 1.689 42.612 40.800 0.205 0.000 1.137 29 D HN 0.416 nan 8.370 nan 0.000 0.475 30 E N 1.575 121.916 120.200 0.235 0.000 2.070 30 E HA 0.058 4.408 4.350 0.001 0.000 0.282 30 E C 0.832 177.638 176.600 0.344 0.000 1.104 30 E CA -0.322 56.222 56.400 0.241 0.000 0.876 30 E CB 0.345 30.179 29.700 0.223 0.000 1.055 30 E HN 0.393 nan 8.360 nan 0.000 0.401 31 I N 4.951 125.746 120.570 0.374 0.000 2.179 31 I HA -0.125 4.045 4.170 0.001 0.000 0.242 31 I C 0.713 177.244 176.117 0.691 0.000 1.088 31 I CA 1.170 62.798 61.300 0.548 0.000 1.357 31 I CB -0.262 38.050 38.000 0.519 0.000 1.051 31 I HN 0.504 nan 8.210 nan 0.000 0.409 32 F N -0.691 119.377 119.950 0.198 0.000 2.807 32 F HA 0.501 5.028 4.527 0.000 0.000 0.316 32 F C -0.844 174.973 175.800 0.029 0.000 1.162 32 F CA -1.318 56.663 58.000 -0.033 0.000 0.910 32 F CB 0.828 39.437 39.000 -0.650 0.000 1.314 32 F HN 0.003 nan 8.300 nan 0.000 0.454 33 H N -0.344 118.701 119.070 -0.041 0.000 2.980 33 H HA 0.788 5.344 4.556 0.000 0.000 0.367 33 H C -2.046 173.339 175.328 0.095 0.000 1.206 33 H CA -1.136 54.888 56.048 -0.041 0.000 1.126 33 H CB 1.537 31.311 29.762 0.020 0.000 1.838 33 H HN 0.716 nan 8.280 nan 0.000 0.552 34 V N 1.769 121.823 119.914 0.234 0.000 2.481 34 V HA 0.105 4.225 4.120 0.001 0.000 0.286 34 V C 0.129 176.362 176.094 0.232 0.000 1.042 34 V CA -0.516 61.876 62.300 0.154 0.000 0.928 34 V CB 1.242 33.138 31.823 0.122 0.000 0.986 34 V HN 0.766 nan 8.190 nan 0.000 0.462 35 D N 4.384 124.867 120.400 0.139 0.000 2.317 35 D HA 0.282 4.923 4.640 0.001 0.000 0.234 35 D C 0.862 177.228 176.300 0.111 0.000 1.112 35 D CA -0.528 53.573 54.000 0.170 0.000 0.840 35 D CB 1.432 42.313 40.800 0.135 0.000 1.078 35 D HN 0.307 nan 8.370 nan 0.000 0.486 36 M N 2.949 122.614 119.600 0.107 0.000 2.374 36 M HA -0.012 4.468 4.480 0.001 0.000 0.264 36 M C 1.755 178.098 176.300 0.073 0.000 1.067 36 M CA 0.633 55.982 55.300 0.081 0.000 1.103 36 M CB -1.405 31.243 32.600 0.079 0.000 1.402 36 M HN 0.510 nan 8.290 nan 0.000 0.444 37 A N 0.483 123.351 122.820 0.079 0.000 1.854 37 A HA -0.095 4.225 4.320 0.001 0.000 0.214 37 A C 2.248 179.867 177.584 0.059 0.000 1.192 37 A CA 1.367 53.445 52.037 0.069 0.000 0.611 37 A CB -0.285 18.760 19.000 0.075 0.000 0.832 37 A HN 0.439 nan 8.150 nan 0.000 0.442 38 K N -1.100 119.336 120.400 0.061 0.000 2.374 38 K HA 0.077 4.397 4.320 0.001 0.000 0.196 38 K C -0.432 176.192 176.600 0.041 0.000 1.023 38 K CA 0.281 56.597 56.287 0.048 0.000 1.103 38 K CB 0.526 33.056 32.500 0.049 0.000 0.848 38 K HN 0.139 nan 8.250 nan 0.000 0.528 39 K N 0.079 120.506 120.400 0.044 0.000 3.653 39 K HA -0.182 4.138 4.320 0.001 0.000 0.275 39 K C -0.787 175.830 176.600 0.028 0.000 0.962 39 K CA 1.189 57.496 56.287 0.034 0.000 0.773 39 K CB -2.711 29.803 32.500 0.023 0.000 1.463 39 K HN 0.643 nan 8.250 nan 0.000 0.450 40 E N -0.883 119.335 120.200 0.030 0.000 2.307 40 E HA 0.539 4.889 4.350 0.001 0.000 0.280 40 E C -0.121 176.473 176.600 -0.010 0.000 0.900 40 E CA -0.241 56.170 56.400 0.019 0.000 0.790 40 E CB 1.576 31.289 29.700 0.022 0.000 1.261 40 E HN 0.815 nan 8.360 nan 0.000 0.405 41 T N 0.494 115.041 114.554 -0.011 0.000 2.867 41 T HA 0.339 4.690 4.350 0.001 0.000 0.297 41 T C -0.081 174.461 174.700 -0.264 0.000 0.989 41 T CA 0.179 62.215 62.100 -0.106 0.000 1.159 41 T CB -0.292 68.511 68.868 -0.108 0.000 0.928 41 T HN 0.653 nan 8.240 nan 0.000 0.538 42 V N 7.172 126.856 119.914 -0.383 0.000 2.334 42 V HA 0.351 4.472 4.120 0.001 0.000 0.281 42 V C -0.293 175.626 176.094 -0.290 0.000 1.016 42 V CA -1.122 60.964 62.300 -0.358 0.000 0.832 42 V CB 0.719 32.242 31.823 -0.500 0.000 0.999 42 V HN 0.953 nan 8.190 nan 0.000 0.439 43 W N 4.274 125.619 121.300 0.075 0.000 2.266 43 W HA 0.385 5.046 4.660 0.001 0.000 0.317 43 W C 1.477 178.061 176.519 0.109 0.000 1.310 43 W CA -0.450 56.996 57.345 0.168 0.000 1.207 43 W CB 0.476 30.018 29.460 0.137 0.000 1.199 43 W HN 0.492 nan 8.180 nan 0.000 0.544 44 R N 2.041 122.786 120.500 0.408 0.000 2.120 44 R HA 0.011 4.351 4.340 0.001 0.000 0.234 44 R C 0.038 176.335 176.300 -0.004 0.000 1.123 44 R CA 1.388 57.621 56.100 0.223 0.000 0.975 44 R CB -0.298 30.167 30.300 0.274 0.000 0.866 44 R HN 0.540 nan 8.270 nan 0.000 0.446 45 L N 0.436 121.500 121.223 -0.265 0.000 2.353 45 L HA 0.330 4.670 4.340 0.001 0.000 0.270 45 L C 1.285 177.901 176.870 -0.422 0.000 1.003 45 L CA -0.054 54.406 54.840 -0.634 0.000 0.862 45 L CB 1.548 42.708 42.059 -1.497 0.000 1.221 45 L HN 0.282 nan 8.230 nan 0.000 0.430 46 E N 2.274 122.378 120.200 -0.160 0.000 2.236 46 E HA -0.289 4.062 4.350 0.001 0.000 0.205 46 E C 1.469 177.991 176.600 -0.130 0.000 1.028 46 E CA 2.334 58.701 56.400 -0.055 0.000 0.827 46 E CB -0.503 29.176 29.700 -0.034 0.000 0.735 46 E HN 0.826 nan 8.360 nan 0.000 0.470 47 E N -0.476 119.591 120.200 -0.222 0.000 2.208 47 E HA 0.024 4.374 4.350 0.001 0.000 0.193 47 E C 1.709 178.239 176.600 -0.117 0.000 0.988 47 E CA 0.807 57.116 56.400 -0.152 0.000 0.828 47 E CB -0.279 29.319 29.700 -0.170 0.000 0.763 47 E HN 0.601 nan 8.360 nan 0.000 0.478 48 F N 1.156 120.867 119.950 -0.399 0.000 2.120 48 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 48 F C 2.497 177.684 175.800 -1.022 0.000 1.095 48 F CA 1.320 58.910 58.000 -0.684 0.000 1.249 48 F CB -1.453 37.166 39.000 -0.635 0.000 0.995 48 F HN 0.181 nan 8.300 nan 0.000 0.480 49 G N -0.237 107.894 108.800 -1.115 0.000 2.499 49 G HA2 -0.262 3.698 3.960 0.001 0.000 0.221 49 G HA3 -0.262 3.698 3.960 0.001 0.000 0.221 49 G C 1.884 176.596 174.900 -0.314 0.000 1.109 49 G CA 0.493 45.039 45.100 -0.923 0.000 0.749 49 G HN 0.161 nan 8.290 nan 0.000 0.568 50 R N -0.694 119.741 120.500 -0.108 0.000 2.236 50 R HA 0.116 4.457 4.340 0.001 0.000 0.208 50 R C 1.445 177.732 176.300 -0.022 0.000 1.036 50 R CA 0.363 56.467 56.100 0.006 0.000 1.001 50 R CB -0.349 30.025 30.300 0.124 0.000 0.896 50 R HN 0.478 nan 8.270 nan 0.000 0.464 51 F N -0.847 118.939 119.950 -0.273 0.000 2.720 51 F HA 0.409 4.937 4.527 0.000 0.000 0.301 51 F C 0.718 176.367 175.800 -0.251 0.000 1.103 51 F CA -0.362 57.498 58.000 -0.234 0.000 1.291 51 F CB 0.472 39.337 39.000 -0.226 0.000 1.086 51 F HN -0.165 nan 8.300 nan 0.000 0.592 52 A N -1.164 121.555 122.820 -0.168 0.000 2.608 52 A HA 0.636 4.956 4.320 0.001 0.000 0.292 52 A C -0.961 176.628 177.584 0.008 0.000 1.066 52 A CA -0.515 51.458 52.037 -0.105 0.000 0.676 52 A CB 1.091 20.039 19.000 -0.087 0.000 1.277 52 A HN -0.144 nan 8.150 nan 0.000 0.413 53 S N -0.478 115.291 115.700 0.115 0.000 2.599 53 S HA 0.895 5.366 4.470 0.001 0.000 0.294 53 S C -1.716 172.990 174.600 0.178 0.000 1.094 53 S CA -0.358 57.963 58.200 0.201 0.000 0.931 53 S CB 1.189 64.439 63.200 0.083 0.000 1.093 53 S HN 1.518 nan 8.310 nan 0.000 0.488 54 F N 2.278 122.196 119.950 -0.055 0.000 2.689 54 F HA 0.384 4.911 4.527 0.001 0.000 0.332 54 F C -0.550 175.184 175.800 -0.109 0.000 1.209 54 F CA -0.550 57.351 58.000 -0.165 0.000 1.028 54 F CB 1.234 39.949 39.000 -0.477 0.000 1.291 54 F HN 0.448 nan 8.300 nan 0.000 0.500 55 E N 5.159 124.892 120.200 -0.779 0.000 2.311 55 E HA 0.097 4.448 4.350 0.001 0.000 0.247 55 E C 1.129 177.398 176.600 -0.552 0.000 1.215 55 E CA 0.590 56.666 56.400 -0.540 0.000 0.957 55 E CB 0.874 30.317 29.700 -0.428 0.000 1.020 55 E HN 0.799 nan 8.360 nan 0.000 0.461 56 A N 4.214 126.932 122.820 -0.170 0.000 1.903 56 A HA -0.306 4.015 4.320 0.001 0.000 0.219 56 A C 2.010 179.557 177.584 -0.062 0.000 1.191 56 A CA 1.688 53.733 52.037 0.012 0.000 0.638 56 A CB -0.303 18.715 19.000 0.030 0.000 0.823 56 A HN 0.519 nan 8.150 nan 0.000 0.451 57 Q N -0.066 119.674 119.800 -0.101 0.000 2.173 57 Q HA -0.209 4.132 4.340 0.001 0.000 0.208 57 Q C 2.079 178.014 176.000 -0.109 0.000 0.989 57 Q CA 2.351 58.102 55.803 -0.087 0.000 0.872 57 Q CB -1.138 27.550 28.738 -0.083 0.000 0.909 57 Q HN 0.609 nan 8.270 nan 0.000 0.420 58 G N 0.274 108.963 108.800 -0.185 0.000 2.476 58 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 58 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 58 G C 1.551 176.376 174.900 -0.125 0.000 1.164 58 G CA 1.738 46.740 45.100 -0.163 0.000 0.768 58 G HN 0.559 nan 8.290 nan 0.000 0.560 59 A N 0.583 123.274 122.820 -0.215 0.000 1.933 59 A HA 0.102 4.422 4.320 0.001 0.000 0.218 59 A C 2.433 179.886 177.584 -0.219 0.000 1.175 59 A CA 1.313 53.002 52.037 -0.580 0.000 0.628 59 A CB -0.366 17.977 19.000 -1.094 0.000 0.814 59 A HN 0.374 nan 8.150 nan 0.000 0.444 60 L N -0.824 120.337 121.223 -0.104 0.000 2.131 60 L HA -0.196 4.145 4.340 0.001 0.000 0.210 60 L C 3.037 179.903 176.870 -0.006 0.000 1.092 60 L CA 0.912 55.738 54.840 -0.023 0.000 0.759 60 L CB -0.836 41.217 42.059 -0.009 0.000 0.903 60 L HN 0.442 nan 8.230 nan 0.000 0.435 61 A N 0.965 123.773 122.820 -0.019 0.000 1.851 61 A HA -0.251 4.069 4.320 0.001 0.000 0.216 61 A C 2.058 179.654 177.584 0.019 0.000 1.195 61 A CA 2.261 54.297 52.037 -0.003 0.000 0.622 61 A CB -0.722 18.275 19.000 -0.004 0.000 0.831 61 A HN 0.406 nan 8.150 nan 0.000 0.444 62 N N 0.286 119.016 118.700 0.050 0.000 2.037 62 N HA -0.169 4.571 4.740 0.001 0.000 0.196 62 N C 1.542 177.102 175.510 0.083 0.000 1.034 62 N CA 1.746 54.856 53.050 0.100 0.000 0.861 62 N CB -0.489 38.127 38.487 0.214 0.000 1.039 62 N HN 0.395 nan 8.380 nan 0.000 0.427 63 I N 1.145 121.776 120.570 0.103 0.000 2.143 63 I HA -0.316 3.854 4.170 0.001 0.000 0.245 63 I C 2.225 178.332 176.117 -0.018 0.000 1.068 63 I CA 1.339 62.701 61.300 0.103 0.000 1.326 63 I CB -1.666 36.415 38.000 0.136 0.000 1.028 63 I HN 0.106 nan 8.210 nan 0.000 0.412 64 A N 0.744 123.547 122.820 -0.028 0.000 1.849 64 A HA -0.215 4.106 4.320 0.001 0.000 0.217 64 A C 2.567 180.081 177.584 -0.117 0.000 1.202 64 A CA 2.604 54.590 52.037 -0.086 0.000 0.629 64 A CB -1.250 17.725 19.000 -0.041 0.000 0.834 64 A HN 0.239 nan 8.150 nan 0.000 0.447 65 V N 0.820 120.701 119.914 -0.054 0.000 2.250 65 V HA -0.347 3.774 4.120 0.001 0.000 0.250 65 V C 2.303 178.358 176.094 -0.066 0.000 1.060 65 V CA 2.543 64.817 62.300 -0.044 0.000 1.030 65 V CB -0.950 30.872 31.823 -0.002 0.000 0.643 65 V HN 0.563 nan 8.190 nan 0.000 0.445 66 D N -0.293 120.079 120.400 -0.046 0.000 2.116 66 D HA -0.196 4.444 4.640 0.001 0.000 0.193 66 D C 2.268 178.487 176.300 -0.135 0.000 0.998 66 D CA 1.955 55.940 54.000 -0.024 0.000 0.836 66 D CB -0.254 40.593 40.800 0.078 0.000 0.951 66 D HN 0.413 nan 8.370 nan 0.000 0.449 67 K N 1.062 121.195 120.400 -0.445 0.000 2.001 67 K HA -0.175 4.145 4.320 0.001 0.000 0.214 67 K C 2.242 178.657 176.600 -0.308 0.000 1.050 67 K CA 1.700 57.491 56.287 -0.827 0.000 0.934 67 K CB -1.010 30.782 32.500 -1.181 0.000 0.718 67 K HN 0.205 nan 8.250 nan 0.000 0.443 68 A N 1.887 124.576 122.820 -0.218 0.000 1.884 68 A HA -0.294 4.026 4.320 0.001 0.000 0.219 68 A C 2.174 179.716 177.584 -0.070 0.000 1.197 68 A CA 2.363 54.333 52.037 -0.111 0.000 0.637 68 A CB -1.141 17.810 19.000 -0.082 0.000 0.827 68 A HN 0.743 nan 8.150 nan 0.000 0.450 69 N N -0.287 118.378 118.700 -0.058 0.000 2.192 69 N HA -0.164 4.576 4.740 0.001 0.000 0.188 69 N C 1.519 177.015 175.510 -0.022 0.000 1.013 69 N CA 1.507 54.539 53.050 -0.031 0.000 0.863 69 N CB -0.610 37.868 38.487 -0.015 0.000 0.990 69 N HN 0.428 nan 8.380 nan 0.000 0.430 70 L N 1.834 123.051 121.223 -0.010 0.000 2.017 70 L HA -0.129 4.211 4.340 0.001 0.000 0.208 70 L C 1.987 178.851 176.870 -0.009 0.000 1.073 70 L CA 1.674 56.529 54.840 0.024 0.000 0.745 70 L CB -0.710 41.418 42.059 0.115 0.000 0.894 70 L HN 0.127 nan 8.230 nan 0.000 0.432 71 E N -0.417 119.773 120.200 -0.016 0.000 2.023 71 E HA -0.249 4.102 4.350 0.001 0.000 0.196 71 E C 2.230 178.800 176.600 -0.050 0.000 1.003 71 E CA 1.835 58.222 56.400 -0.022 0.000 0.809 71 E CB -0.301 29.392 29.700 -0.012 0.000 0.755 71 E HN 0.516 nan 8.360 nan 0.000 0.449 72 I N 0.549 121.093 120.570 -0.043 0.000 2.700 72 I HA -0.236 3.935 4.170 0.001 0.000 0.261 72 I C 2.050 178.127 176.117 -0.066 0.000 1.219 72 I CA 0.567 61.839 61.300 -0.047 0.000 1.463 72 I CB 0.005 37.985 38.000 -0.033 0.000 1.092 72 I HN 0.218 nan 8.210 nan 0.000 0.452 73 M N -0.944 118.613 119.600 -0.072 0.000 2.545 73 M HA 0.015 4.496 4.480 0.001 0.000 0.264 73 M C 2.306 178.524 176.300 -0.138 0.000 1.155 73 M CA 1.046 56.296 55.300 -0.082 0.000 1.162 73 M CB -0.915 31.653 32.600 -0.053 0.000 1.330 73 M HN 0.084 nan 8.290 nan 0.000 0.479 74 T N 1.027 115.483 114.554 -0.164 0.000 2.684 74 T HA -0.194 4.157 4.350 0.001 0.000 0.267 74 T C 1.866 176.232 174.700 -0.556 0.000 1.036 74 T CA 1.783 63.721 62.100 -0.270 0.000 1.148 74 T CB -0.077 68.666 68.868 -0.208 0.000 0.863 74 T HN 0.362 nan 8.240 nan 0.000 0.436 75 K N 1.086 121.152 120.400 -0.557 0.000 1.973 75 K HA -0.085 4.236 4.320 0.001 0.000 0.210 75 K C 2.516 178.916 176.600 -0.333 0.000 1.045 75 K CA 1.213 57.101 56.287 -0.665 0.000 0.937 75 K CB -0.221 32.148 32.500 -0.219 0.000 0.721 75 K HN 0.090 nan 8.250 nan 0.000 0.438 76 R N 0.735 121.127 120.500 -0.179 0.000 2.198 76 R HA -0.160 4.180 4.340 0.001 0.000 0.258 76 R C 1.689 177.931 176.300 -0.097 0.000 1.173 76 R CA 2.166 58.206 56.100 -0.100 0.000 0.991 76 R CB -0.405 29.850 30.300 -0.074 0.000 0.879 76 R HN 0.391 nan 8.270 nan 0.000 0.460 77 S N -0.185 115.429 115.700 -0.143 0.000 2.671 77 S HA -0.007 4.463 4.470 0.001 0.000 0.220 77 S C 0.193 174.744 174.600 -0.081 0.000 0.951 77 S CA 0.231 58.371 58.200 -0.100 0.000 0.932 77 S CB -0.173 62.967 63.200 -0.101 0.000 0.777 77 S HN 0.560 nan 8.310 nan 0.000 0.508 78 N N 1.404 120.054 118.700 -0.085 0.000 2.671 78 N HA -0.252 4.488 4.740 0.001 0.000 0.261 78 N C -1.173 174.412 175.510 0.126 0.000 1.053 78 N CA 0.608 53.698 53.050 0.067 0.000 0.732 78 N CB -2.534 35.995 38.487 0.071 0.000 0.887 78 N HN 0.546 nan 8.380 nan 0.000 0.546 79 Y N -1.814 118.480 120.300 -0.010 0.000 2.993 79 Y HA -0.281 4.270 4.550 0.001 0.000 0.206 79 Y C 1.075 176.965 175.900 -0.018 0.000 1.256 79 Y CA 1.350 59.441 58.100 -0.014 0.000 0.808 79 Y CB -1.817 36.633 38.460 -0.016 0.000 1.211 79 Y HN 0.396 nan 8.280 nan 0.000 0.417 80 T N 3.347 117.909 114.554 0.013 0.000 2.821 80 T HA 0.511 4.862 4.350 0.001 0.000 0.307 80 T C -1.049 173.647 174.700 -0.007 0.000 1.034 80 T CA -1.725 60.383 62.100 0.012 0.000 0.953 80 T CB 0.758 69.626 68.868 -0.001 0.000 0.968 80 T HN 0.319 nan 8.240 nan 0.000 0.462 81 P HA 0.269 nan 4.420 nan 0.000 0.286 81 P C -0.327 176.960 177.300 -0.022 0.000 1.278 81 P CA -0.578 62.510 63.100 -0.020 0.000 0.785 81 P CB 0.705 32.385 31.700 -0.033 0.000 1.269 82 I N -0.445 120.107 120.570 -0.029 0.000 2.339 82 I HA 0.108 4.279 4.170 0.001 0.000 0.290 82 I C -0.213 175.901 176.117 -0.005 0.000 0.994 82 I CA -0.485 60.806 61.300 -0.014 0.000 1.191 82 I CB 1.069 39.060 38.000 -0.014 0.000 1.343 82 I HN 0.201 nan 8.210 nan 0.000 0.458 83 T N 6.799 121.358 114.554 0.008 0.000 2.751 83 T HA 0.044 4.394 4.350 0.001 0.000 0.279 83 T C 0.295 175.022 174.700 0.046 0.000 0.941 83 T CA -0.245 61.867 62.100 0.019 0.000 1.192 83 T CB -0.777 68.104 68.868 0.021 0.000 0.883 83 T HN 0.502 nan 8.240 nan 0.000 0.534 84 N N 2.393 121.123 118.700 0.051 0.000 2.292 84 N HA 0.034 4.774 4.740 0.001 0.000 0.242 84 N C -0.480 175.117 175.510 0.146 0.000 1.243 84 N CA 0.239 53.356 53.050 0.113 0.000 0.851 84 N CB 0.586 39.126 38.487 0.089 0.000 1.093 84 N HN 0.308 nan 8.380 nan 0.000 0.450 85 V N 4.246 124.306 119.914 0.243 0.000 2.462 85 V HA 0.232 4.353 4.120 0.001 0.000 0.288 85 V C -2.055 174.164 176.094 0.208 0.000 1.020 85 V CA -1.446 60.959 62.300 0.174 0.000 0.857 85 V CB 2.097 33.991 31.823 0.118 0.000 1.013 85 V HN 0.594 nan 8.190 nan 0.000 0.431 86 P HA 0.150 nan 4.420 nan 0.000 0.266 86 P C -2.741 174.508 177.300 -0.085 0.000 1.193 86 P CA -0.810 62.326 63.100 0.060 0.000 0.770 86 P CB 0.282 32.009 31.700 0.045 0.000 0.836 87 P HA 0.280 nan 4.420 nan 0.000 0.294 87 P C -0.631 176.486 177.300 -0.304 0.000 1.294 87 P CA -0.410 62.471 63.100 -0.364 0.000 0.827 87 P CB 1.196 32.420 31.700 -0.793 0.000 0.992 88 E N 2.838 122.871 120.200 -0.278 0.000 2.001 88 E HA 0.267 4.617 4.350 0.001 0.000 0.279 88 E C -0.098 176.308 176.600 -0.325 0.000 1.045 88 E CA -0.641 55.619 56.400 -0.234 0.000 0.833 88 E CB 0.521 30.121 29.700 -0.167 0.000 1.077 88 E HN 0.153 nan 8.360 nan 0.000 0.397 89 V N 3.087 122.828 119.914 -0.288 0.000 3.697 89 V HA 0.360 4.480 4.120 0.001 0.000 0.285 89 V C 0.552 176.543 176.094 -0.172 0.000 1.041 89 V CA -0.085 62.039 62.300 -0.293 0.000 1.045 89 V CB 1.467 33.136 31.823 -0.256 0.000 1.227 89 V HN 0.835 nan 8.190 nan 0.000 0.448 90 T N -0.313 114.180 114.554 -0.102 0.000 3.385 90 T HA 0.259 4.609 4.350 0.001 0.000 0.417 90 T C -1.880 172.868 174.700 0.080 0.000 1.688 90 T CA -0.418 61.696 62.100 0.024 0.000 1.107 90 T CB 0.643 69.563 68.868 0.088 0.000 1.591 90 T HN 0.526 nan 8.240 nan 0.000 0.468 91 V N 4.942 124.925 119.914 0.115 0.000 2.340 91 V HA 0.791 4.911 4.120 0.001 0.000 0.277 91 V C 1.260 177.411 176.094 0.094 0.000 1.017 91 V CA -0.195 62.172 62.300 0.112 0.000 0.820 91 V CB 0.380 32.279 31.823 0.127 0.000 1.028 91 V HN 1.108 nan 8.190 nan 0.000 0.436 92 L N 2.934 124.203 121.223 0.076 0.000 2.657 92 L HA 1.021 5.361 4.340 0.001 0.000 0.240 92 L C 0.485 177.312 176.870 -0.072 0.000 1.151 92 L CA -0.383 54.493 54.840 0.060 0.000 0.831 92 L CB 1.044 43.155 42.059 0.086 0.000 1.539 92 L HN 0.636 nan 8.230 nan 0.000 0.511 93 T N -2.099 112.437 114.554 -0.030 0.000 2.886 93 T HA 0.317 4.667 4.350 0.001 0.000 0.292 93 T C 0.896 175.588 174.700 -0.012 0.000 1.012 93 T CA 0.153 62.199 62.100 -0.089 0.000 0.982 93 T CB 1.067 69.911 68.868 -0.040 0.000 1.018 93 T HN 0.945 nan 8.240 nan 0.000 0.451 94 N N 2.644 121.330 118.700 -0.024 0.000 2.192 94 N HA -0.074 4.667 4.740 0.001 0.000 0.188 94 N C 0.160 175.668 175.510 -0.004 0.000 1.013 94 N CA 1.591 54.630 53.050 -0.018 0.000 0.863 94 N CB 0.193 38.653 38.487 -0.047 0.000 0.990 94 N HN 0.715 nan 8.380 nan 0.000 0.430 95 S N -2.462 113.251 115.700 0.021 0.000 2.565 95 S HA 0.441 4.911 4.470 0.001 0.000 0.269 95 S C -3.062 171.574 174.600 0.060 0.000 1.153 95 S CA -1.474 56.743 58.200 0.028 0.000 0.835 95 S CB 1.543 64.749 63.200 0.011 0.000 1.122 95 S HN -0.147 nan 8.310 nan 0.000 0.462 96 P HA 0.115 nan 4.420 nan 0.000 0.256 96 P C -0.430 176.920 177.300 0.084 0.000 1.173 96 P CA 0.030 63.168 63.100 0.064 0.000 0.768 96 P CB 0.084 31.808 31.700 0.040 0.000 0.758 97 V N 4.068 124.060 119.914 0.131 0.000 2.599 97 V HA 0.108 4.229 4.120 0.001 0.000 0.300 97 V C 0.727 176.928 176.094 0.178 0.000 1.034 97 V CA 0.620 63.030 62.300 0.184 0.000 1.115 97 V CB 0.265 32.292 31.823 0.340 0.000 0.934 97 V HN 0.669 nan 8.190 nan 0.000 0.485 98 E N 5.210 125.527 120.200 0.195 0.000 2.313 98 E HA 0.404 4.755 4.350 0.001 0.000 0.280 98 E C -0.718 175.963 176.600 0.134 0.000 0.898 98 E CA -0.979 55.557 56.400 0.225 0.000 0.803 98 E CB 0.894 30.664 29.700 0.116 0.000 1.286 98 E HN 0.625 nan 8.360 nan 0.000 0.401 99 L N 3.805 125.109 121.223 0.134 0.000 2.954 99 L HA -0.226 4.115 4.340 0.001 0.000 0.316 99 L C 2.010 178.852 176.870 -0.047 0.000 1.192 99 L CA 1.495 56.318 54.840 -0.029 0.000 0.863 99 L CB -0.220 41.765 42.059 -0.123 0.000 1.198 99 L HN 0.960 nan 8.230 nan 0.000 0.519 100 R N 0.507 120.961 120.500 -0.077 0.000 3.702 100 R HA -0.229 4.111 4.340 0.001 0.000 0.318 100 R C -0.002 176.242 176.300 -0.092 0.000 0.704 100 R CA 2.014 58.066 56.100 -0.081 0.000 1.693 100 R CB -0.811 29.455 30.300 -0.057 0.000 1.795 100 R HN 0.702 nan 8.270 nan 0.000 0.489 101 E N 3.277 123.432 120.200 -0.075 0.000 2.341 101 E HA 0.092 4.442 4.350 0.001 0.000 0.256 101 E C -2.292 174.237 176.600 -0.118 0.000 1.125 101 E CA -1.417 54.940 56.400 -0.071 0.000 0.939 101 E CB 0.238 29.915 29.700 -0.038 0.000 0.991 101 E HN 0.124 nan 8.360 nan 0.000 0.458 102 P HA -0.203 nan 4.420 nan 0.000 0.266 102 P C -0.377 176.841 177.300 -0.135 0.000 1.162 102 P CA 0.759 63.779 63.100 -0.133 0.000 0.758 102 P CB 0.459 32.110 31.700 -0.083 0.000 0.774 103 N N 0.864 119.477 118.700 -0.145 0.000 3.439 103 N HA 0.549 5.289 4.740 0.001 0.000 0.313 103 N C -2.000 173.581 175.510 0.118 0.000 1.598 103 N CA -0.382 52.654 53.050 -0.025 0.000 0.830 103 N CB 1.664 40.134 38.487 -0.028 0.000 1.849 103 N HN 0.017 nan 8.380 nan 0.000 0.598 104 V N 1.376 121.382 119.914 0.153 0.000 2.777 104 V HA 0.487 4.607 4.120 0.001 0.000 0.306 104 V C -0.556 175.407 176.094 -0.218 0.000 1.112 104 V CA -0.689 61.593 62.300 -0.029 0.000 0.917 104 V CB 1.915 33.675 31.823 -0.105 0.000 1.018 104 V HN 0.461 nan 8.190 nan 0.000 0.426 105 L N 5.180 126.069 121.223 -0.556 0.000 2.275 105 L HA 0.598 4.939 4.340 0.001 0.000 0.288 105 L C -0.601 176.152 176.870 -0.196 0.000 1.046 105 L CA -0.208 54.198 54.840 -0.723 0.000 0.805 105 L CB 1.315 42.587 42.059 -1.312 0.000 1.193 105 L HN 0.505 nan 8.230 nan 0.000 0.426 106 I N 2.756 123.319 120.570 -0.012 0.000 2.404 106 I HA 0.230 4.401 4.170 0.001 0.000 0.293 106 I C -0.397 175.859 176.117 0.230 0.000 0.992 106 I CA -0.391 61.050 61.300 0.234 0.000 1.149 106 I CB 1.879 40.046 38.000 0.279 0.000 1.315 106 I HN 0.538 nan 8.210 nan 0.000 0.446 107 c N 7.637 126.392 118.600 0.259 0.000 2.242 107 c HA 0.387 4.957 4.570 0.001 0.000 0.317 107 c C -0.127 173.993 174.090 0.051 0.000 1.087 107 c CA -0.714 55.673 56.329 0.097 0.000 1.535 107 c CB -1.007 41.411 42.510 -0.154 0.000 1.893 107 c HN 0.612 nan 8.230 nan 0.000 0.426 108 F N 7.258 127.156 119.950 -0.087 0.000 2.434 108 F HA 0.537 5.066 4.527 0.002 0.000 0.358 108 F C -0.052 175.563 175.800 -0.308 0.000 1.136 108 F CA -0.967 56.902 58.000 -0.219 0.000 1.157 108 F CB 0.164 39.099 39.000 -0.109 0.000 1.167 108 F HN 0.447 nan 8.300 nan 0.000 0.539 109 I N 5.913 126.071 120.570 -0.687 0.000 2.331 109 I HA 0.267 4.438 4.170 0.001 0.000 0.292 109 I C -0.602 174.921 176.117 -0.990 0.000 0.998 109 I CA -0.327 60.456 61.300 -0.862 0.000 1.267 109 I CB 1.300 38.767 38.000 -0.888 0.000 1.386 109 I HN 0.528 nan 8.210 nan 0.000 0.476 110 D N 4.614 124.486 120.400 -0.879 0.000 2.602 110 D HA 0.348 4.989 4.640 0.001 0.000 0.236 110 D C -0.656 175.570 176.300 -0.123 0.000 1.209 110 D CA -0.576 53.097 54.000 -0.546 0.000 0.831 110 D CB 1.355 41.507 40.800 -1.080 0.000 1.478 110 D HN 0.430 nan 8.370 nan 0.000 0.438 111 K N 0.284 120.716 120.400 0.053 0.000 3.230 111 K HA -0.182 4.139 4.320 0.001 0.000 0.285 111 K C -0.652 176.033 176.600 0.141 0.000 1.196 111 K CA 0.865 57.185 56.287 0.054 0.000 0.838 111 K CB -1.890 30.596 32.500 -0.022 0.000 1.262 111 K HN 0.365 nan 8.250 nan 0.000 0.492 112 F N -2.634 117.244 119.950 -0.120 0.000 2.483 112 F HA 0.610 5.137 4.527 0.000 0.000 0.329 112 F C 1.345 177.186 175.800 0.069 0.000 1.064 112 F CA -0.834 57.073 58.000 -0.155 0.000 0.986 112 F CB 1.350 40.082 39.000 -0.447 0.000 1.218 112 F HN -0.170 nan 8.300 nan 0.000 0.484 113 T N -0.644 113.950 114.554 0.067 0.000 3.085 113 T HA 0.330 4.680 4.350 0.001 0.000 0.241 113 T C -2.343 172.292 174.700 -0.108 0.000 0.988 113 T CA -0.090 62.066 62.100 0.093 0.000 1.117 113 T CB -0.656 68.286 68.868 0.124 0.000 0.978 113 T HN 0.414 nan 8.240 nan 0.000 0.454 114 P HA 0.223 nan 4.420 nan 0.000 0.269 114 P C -2.529 174.511 177.300 -0.434 0.000 1.263 114 P CA -1.400 61.627 63.100 -0.122 0.000 0.813 114 P CB 0.419 32.215 31.700 0.160 0.000 0.868 115 P HA -0.041 nan 4.420 nan 0.000 0.235 115 P C -0.769 175.822 177.300 -1.182 0.000 1.670 115 P CA 0.664 62.729 63.100 -1.724 0.000 1.017 115 P CB -0.122 29.856 31.700 -2.869 0.000 1.945 116 V N 1.923 121.625 119.914 -0.354 0.000 2.668 116 V HA 0.512 4.633 4.120 0.001 0.000 0.304 116 V C -0.080 175.979 176.094 -0.059 0.000 1.071 116 V CA -0.793 61.368 62.300 -0.230 0.000 0.894 116 V CB 2.521 34.089 31.823 -0.425 0.000 1.008 116 V HN 0.138 nan 8.190 nan 0.000 0.425 117 V N 3.467 123.389 119.914 0.014 0.000 3.232 117 V HA 0.710 4.831 4.120 0.001 0.000 0.303 117 V C -1.785 174.213 176.094 -0.159 0.000 1.311 117 V CA -0.454 61.800 62.300 -0.076 0.000 1.061 117 V CB 2.693 34.502 31.823 -0.025 0.000 1.085 117 V HN 0.968 nan 8.190 nan 0.000 0.447 118 N N 1.985 120.544 118.700 -0.236 0.000 2.397 118 N HA 0.602 5.342 4.740 0.001 0.000 0.291 118 N C -2.084 173.240 175.510 -0.309 0.000 1.065 118 N CA -0.086 52.833 53.050 -0.219 0.000 0.884 118 N CB 2.209 40.582 38.487 -0.189 0.000 1.551 118 N HN 0.451 nan 8.380 nan 0.000 0.487 119 V N 1.866 121.566 119.914 -0.358 0.000 2.588 119 V HA 0.774 4.894 4.120 0.001 0.000 0.304 119 V C 0.429 176.312 176.094 -0.351 0.000 1.042 119 V CA -0.498 61.495 62.300 -0.512 0.000 0.877 119 V CB 1.189 32.408 31.823 -1.007 0.000 0.996 119 V HN 0.904 nan 8.190 nan 0.000 0.425 120 T N 2.538 116.886 114.554 -0.343 0.000 2.861 120 T HA 0.643 4.993 4.350 0.001 0.000 0.287 120 T C -1.016 173.566 174.700 -0.196 0.000 1.003 120 T CA -0.445 61.547 62.100 -0.179 0.000 0.977 120 T CB 0.846 69.662 68.868 -0.087 0.000 0.996 120 T HN 0.567 nan 8.240 nan 0.000 0.448 121 W N 2.443 123.756 121.300 0.022 0.000 2.417 121 W HA 0.685 5.346 4.660 0.001 0.000 0.317 121 W C -0.419 176.142 176.519 0.071 0.000 1.121 121 W CA -0.783 56.595 57.345 0.054 0.000 1.208 121 W CB 1.329 30.836 29.460 0.080 0.000 1.253 121 W HN 0.447 nan 8.180 nan 0.000 0.533 122 L N 3.597 125.084 121.223 0.441 0.000 2.409 122 L HA 0.745 5.085 4.340 0.001 0.000 0.272 122 L C 0.139 177.055 176.870 0.076 0.000 0.980 122 L CA -1.043 53.922 54.840 0.208 0.000 0.826 122 L CB 1.400 43.517 42.059 0.098 0.000 1.268 122 L HN 0.425 nan 8.230 nan 0.000 0.407 123 R N 1.478 121.923 120.500 -0.091 0.000 2.343 123 R HA 0.549 4.890 4.340 0.001 0.000 0.320 123 R C 0.473 176.633 176.300 -0.233 0.000 0.956 123 R CA -0.269 55.559 56.100 -0.454 0.000 0.836 123 R CB 0.442 30.492 30.300 -0.417 0.000 1.151 123 R HN 0.827 nan 8.270 nan 0.000 0.450 124 N N 0.683 119.242 118.700 -0.235 0.000 2.624 124 N HA -0.264 4.476 4.740 0.001 0.000 0.222 124 N C 1.217 176.690 175.510 -0.062 0.000 0.908 124 N CA 3.696 56.679 53.050 -0.112 0.000 1.919 124 N CB -1.227 37.214 38.487 -0.077 0.000 0.893 124 N HN 1.657 nan 8.380 nan 0.000 0.549 125 G N -1.809 106.958 108.800 -0.055 0.000 3.611 125 G HA2 0.251 4.211 3.960 0.001 0.000 0.217 125 G HA3 0.251 4.211 3.960 0.001 0.000 0.217 125 G C 0.058 174.961 174.900 0.004 0.000 1.023 125 G CA 0.856 45.947 45.100 -0.015 0.000 0.887 125 G HN 0.801 nan 8.290 nan 0.000 0.420 126 K N 1.509 121.912 120.400 0.004 0.000 2.270 126 K HA 0.735 5.056 4.320 0.001 0.000 0.276 126 K C -2.423 174.203 176.600 0.042 0.000 1.023 126 K CA -1.185 55.115 56.287 0.021 0.000 0.955 126 K CB -0.471 32.040 32.500 0.019 0.000 0.975 126 K HN 0.225 nan 8.250 nan 0.000 0.471 127 P HA 0.180 nan 4.420 nan 0.000 0.267 127 P C -0.805 176.562 177.300 0.112 0.000 1.200 127 P CA -0.400 62.755 63.100 0.091 0.000 0.772 127 P CB 0.809 32.552 31.700 0.072 0.000 0.855 128 V N 1.666 121.684 119.914 0.172 0.000 2.769 128 V HA 0.549 4.670 4.120 0.001 0.000 0.312 128 V C 0.626 176.833 176.094 0.188 0.000 1.061 128 V CA -0.549 61.854 62.300 0.172 0.000 0.931 128 V CB 1.861 33.812 31.823 0.213 0.000 1.010 128 V HN 0.662 nan 8.190 nan 0.000 0.433 132 V N -1.643 118.320 119.914 0.081 0.000 3.766 132 V HA 0.754 4.875 4.120 0.001 0.000 0.286 132 V C 1.028 177.173 176.094 0.085 0.000 1.055 132 V CA 1.214 63.569 62.300 0.091 0.000 1.060 132 V CB 0.398 32.264 31.823 0.072 0.000 1.210 132 V HN 2.767 nan 8.190 nan 0.000 0.457 133 S N 0.824 116.564 115.700 0.068 0.000 2.785 133 S HA 0.547 5.017 4.470 0.001 0.000 0.311 133 S C -0.705 173.894 174.600 -0.001 0.000 0.520 133 S CA 0.147 58.407 58.200 0.100 0.000 0.600 133 S CB -0.684 62.614 63.200 0.163 0.000 0.884 133 S HN 2.163 nan 8.310 nan 0.000 0.629 134 E N 0.031 120.186 120.200 -0.076 0.000 2.396 134 E HA 0.768 5.119 4.350 0.001 0.000 0.280 134 E C -0.250 176.284 176.600 -0.109 0.000 1.065 134 E CA -0.483 55.704 56.400 -0.356 0.000 0.831 134 E CB 0.886 30.039 29.700 -0.911 0.000 1.272 134 E HN 1.008 nan 8.360 nan 0.000 0.443 135 T N -1.664 112.834 114.554 -0.093 0.000 2.893 135 T HA 0.685 5.036 4.350 0.001 0.000 0.279 135 T C 0.603 175.248 174.700 -0.092 0.000 0.991 135 T CA -0.151 61.962 62.100 0.023 0.000 0.950 135 T CB 1.120 70.090 68.868 0.170 0.000 1.223 135 T HN 0.844 nan 8.240 nan 0.000 0.585 136 V N -1.810 118.056 119.914 -0.079 0.000 2.966 136 V HA 0.639 4.759 4.120 0.001 0.000 0.317 136 V C -0.279 175.799 176.094 -0.027 0.000 1.070 136 V CA -1.505 60.710 62.300 -0.142 0.000 1.008 136 V CB 0.114 31.799 31.823 -0.230 0.000 1.070 136 V HN 0.743 nan 8.190 nan 0.000 0.457 137 F N 2.876 122.924 119.950 0.163 0.000 2.506 137 F HA 0.245 4.773 4.527 0.001 0.000 0.387 137 F C 0.597 176.590 175.800 0.322 0.000 1.053 137 F CA 0.276 58.434 58.000 0.263 0.000 1.083 137 F CB -0.841 38.292 39.000 0.221 0.000 1.010 137 F HN 0.277 nan 8.300 nan 0.000 0.551 138 L N 6.308 127.743 121.223 0.353 0.000 2.395 138 L HA 0.401 4.741 4.340 0.001 0.000 0.269 138 L C -1.914 175.056 176.870 0.166 0.000 1.133 138 L CA -2.048 52.946 54.840 0.256 0.000 0.812 138 L CB 0.921 43.144 42.059 0.274 0.000 1.125 138 L HN 0.318 nan 8.230 nan 0.000 0.452 139 P HA 0.356 nan 4.420 nan 0.000 0.282 139 P C -1.299 175.930 177.300 -0.117 0.000 1.259 139 P CA -0.718 62.281 63.100 -0.169 0.000 0.826 139 P CB 1.423 33.032 31.700 -0.152 0.000 1.064 140 R N 1.010 121.394 120.500 -0.194 0.000 2.599 140 R HA 0.133 4.473 4.340 0.001 0.000 0.295 140 R C 1.546 177.757 176.300 -0.149 0.000 0.963 140 R CA -0.615 55.411 56.100 -0.123 0.000 0.883 140 R CB 1.402 31.633 30.300 -0.116 0.000 1.171 140 R HN 0.458 nan 8.270 nan 0.000 0.450 141 E N 1.606 121.731 120.200 -0.125 0.000 2.401 141 E HA -0.237 4.113 4.350 0.001 0.000 0.204 141 E C -0.097 176.293 176.600 -0.349 0.000 1.036 141 E CA 1.658 57.959 56.400 -0.164 0.000 0.856 141 E CB -0.227 29.403 29.700 -0.118 0.000 0.770 141 E HN 0.688 nan 8.360 nan 0.000 0.527 142 D N -1.139 119.047 120.400 -0.357 0.000 2.424 142 D HA 0.004 4.644 4.640 0.001 0.000 0.220 142 D C -0.232 175.770 176.300 -0.497 0.000 1.150 142 D CA -0.369 53.344 54.000 -0.478 0.000 0.831 142 D CB -0.251 40.406 40.800 -0.239 0.000 0.981 142 D HN 0.065 nan 8.370 nan 0.000 0.500 143 H N -1.675 117.276 119.070 -0.199 0.000 2.992 143 H HA -0.148 4.408 4.556 0.001 0.000 0.266 143 H C -0.121 174.968 175.328 -0.399 0.000 1.200 143 H CA 0.276 56.150 56.048 -0.290 0.000 1.135 143 H CB -1.912 27.739 29.762 -0.185 0.000 1.282 143 H HN 0.274 nan 8.280 nan 0.000 0.351 144 L N -0.966 120.087 121.223 -0.285 0.000 2.874 144 L HA 0.702 5.042 4.340 0.001 0.000 0.229 144 L C 0.543 177.100 176.870 -0.521 0.000 1.200 144 L CA -0.245 54.459 54.840 -0.227 0.000 0.976 144 L CB 0.398 42.406 42.059 -0.085 0.000 1.887 144 L HN -0.000 nan 8.230 nan 0.000 0.543 145 F N -1.054 118.700 119.950 -0.327 0.000 2.650 145 F HA 0.703 5.230 4.527 0.000 0.000 0.320 145 F C -0.676 175.015 175.800 -0.182 0.000 1.091 145 F CA -0.929 56.845 58.000 -0.377 0.000 0.962 145 F CB 1.475 40.039 39.000 -0.727 0.000 1.363 145 F HN 0.260 nan 8.300 nan 0.000 0.482 146 R N 1.168 121.805 120.500 0.229 0.000 2.515 146 R HA 0.656 4.996 4.340 0.001 0.000 0.278 146 R C -1.868 174.534 176.300 0.171 0.000 1.107 146 R CA -1.011 55.228 56.100 0.232 0.000 0.945 146 R CB 2.574 32.953 30.300 0.133 0.000 1.219 146 R HN 0.696 nan 8.270 nan 0.000 0.434 147 K N 3.293 123.720 120.400 0.046 0.000 2.371 147 K HA 0.484 4.805 4.320 0.001 0.000 0.251 147 K C -1.597 174.871 176.600 -0.220 0.000 0.934 147 K CA -0.752 55.503 56.287 -0.053 0.000 0.798 147 K CB 1.583 34.055 32.500 -0.046 0.000 1.204 147 K HN 0.478 nan 8.250 nan 0.000 0.427 148 F N 2.586 122.545 119.950 0.015 0.000 2.426 148 F HA 0.330 4.858 4.527 0.002 0.000 0.348 148 F C 0.028 175.593 175.800 -0.390 0.000 1.124 148 F CA -0.654 57.263 58.000 -0.139 0.000 1.008 148 F CB 1.222 40.081 39.000 -0.235 0.000 1.139 148 F HN 0.520 nan 8.300 nan 0.000 0.452 149 H N 1.760 120.653 119.070 -0.295 0.000 2.499 149 H HA 0.580 5.136 4.556 0.001 0.000 0.340 149 H C -1.167 174.058 175.328 -0.173 0.000 1.148 149 H CA -0.626 55.276 56.048 -0.243 0.000 1.215 149 H CB 1.224 30.885 29.762 -0.168 0.000 1.529 149 H HN 0.420 nan 8.280 nan 0.000 0.510 150 Y N 1.123 121.618 120.300 0.325 0.000 2.602 150 Y HA 0.519 5.070 4.550 0.002 0.000 0.342 150 Y C -1.079 174.872 175.900 0.084 0.000 1.029 150 Y CA -1.229 56.996 58.100 0.209 0.000 1.080 150 Y CB 1.701 40.184 38.460 0.039 0.000 1.284 150 Y HN 0.416 nan 8.280 nan 0.000 0.485 151 L N 4.430 125.573 121.223 -0.133 0.000 2.737 151 L HA 0.534 4.874 4.340 0.001 0.000 0.261 151 L C -3.186 173.397 176.870 -0.479 0.000 0.949 151 L CA -1.872 52.603 54.840 -0.607 0.000 0.952 151 L CB 2.085 43.095 42.059 -1.748 0.000 1.337 151 L HN 0.286 nan 8.230 nan 0.000 0.430 152 P HA 0.403 nan 4.420 nan 0.000 0.287 152 P C -1.332 175.948 177.300 -0.034 0.000 1.281 152 P CA -0.038 62.999 63.100 -0.105 0.000 0.781 152 P CB 0.806 32.459 31.700 -0.078 0.000 0.903 153 F N 2.324 122.078 119.950 -0.327 0.000 2.640 153 F HA 0.634 5.162 4.527 0.001 0.000 0.324 153 F C -1.672 174.059 175.800 -0.115 0.000 1.077 153 F CA -2.484 55.353 58.000 -0.271 0.000 0.965 153 F CB 0.732 39.401 39.000 -0.551 0.000 1.351 153 F HN 0.038 nan 8.300 nan 0.000 0.487 154 L N 3.137 124.241 121.223 -0.197 0.000 2.313 154 L HA 0.442 4.782 4.340 0.001 0.000 0.273 154 L C -2.384 174.290 176.870 -0.327 0.000 1.028 154 L CA -1.802 52.862 54.840 -0.294 0.000 0.871 154 L CB 1.164 43.165 42.059 -0.097 0.000 1.242 154 L HN 0.409 nan 8.230 nan 0.000 0.434 155 P HA -0.053 nan 4.420 nan 0.000 0.269 155 P C -0.098 177.198 177.300 -0.007 0.000 1.185 155 P CA 0.540 63.507 63.100 -0.222 0.000 0.769 155 P CB 0.909 32.549 31.700 -0.101 0.000 0.809 156 S N -0.286 115.483 115.700 0.114 0.000 3.888 156 S HA 0.597 5.067 4.470 0.001 0.000 0.307 156 S C 0.205 174.791 174.600 -0.024 0.000 1.122 156 S CA 0.435 58.642 58.200 0.011 0.000 1.197 156 S CB 0.449 63.687 63.200 0.063 0.000 1.533 156 S HN 0.542 nan 8.310 nan 0.000 0.696 157 T N -1.469 113.076 114.554 -0.015 0.000 3.172 157 T HA 0.316 4.666 4.350 0.001 0.000 0.261 157 T C 0.694 175.415 174.700 0.034 0.000 0.854 157 T CA -0.084 62.010 62.100 -0.010 0.000 0.848 157 T CB -0.269 68.513 68.868 -0.144 0.000 1.267 157 T HN 0.362 nan 8.240 nan 0.000 0.581 158 E N 2.357 122.572 120.200 0.025 0.000 2.033 158 E HA 0.056 4.406 4.350 0.001 0.000 0.189 158 E C 0.159 176.780 176.600 0.036 0.000 0.979 158 E CA 0.733 57.146 56.400 0.022 0.000 0.802 158 E CB -0.408 29.296 29.700 0.008 0.000 0.763 158 E HN 0.602 nan 8.360 nan 0.000 0.449 159 D N 1.406 121.839 120.400 0.054 0.000 2.423 159 D HA 0.103 4.743 4.640 0.001 0.000 0.238 159 D C -0.113 176.223 176.300 0.059 0.000 1.142 159 D CA 0.293 54.301 54.000 0.015 0.000 0.884 159 D CB 1.701 42.512 40.800 0.019 0.000 1.199 159 D HN -0.199 nan 8.370 nan 0.000 0.438 160 V N 2.823 122.705 119.914 -0.054 0.000 2.385 160 V HA 0.134 4.255 4.120 0.001 0.000 0.277 160 V C -0.560 175.472 176.094 -0.103 0.000 1.012 160 V CA -0.915 61.387 62.300 0.003 0.000 0.832 160 V CB 0.039 31.855 31.823 -0.012 0.000 1.028 160 V HN 0.366 nan 8.190 nan 0.000 0.436 161 Y N 1.783 122.175 120.300 0.153 0.000 2.379 161 Y HA 0.407 4.958 4.550 0.001 0.000 0.337 161 Y C 0.724 176.682 175.900 0.097 0.000 1.238 161 Y CA 0.610 58.785 58.100 0.124 0.000 1.405 161 Y CB 0.762 39.271 38.460 0.082 0.000 1.310 161 Y HN 0.530 nan 8.280 nan 0.000 0.569 162 D N 0.796 121.404 120.400 0.346 0.000 2.896 162 D HA 0.172 4.812 4.640 0.001 0.000 0.241 162 D C -1.535 174.926 176.300 0.268 0.000 1.188 162 D CA -0.357 53.776 54.000 0.222 0.000 0.879 162 D CB 2.175 43.001 40.800 0.043 0.000 1.553 162 D HN 0.502 nan 8.370 nan 0.000 0.515 163 c N 3.599 122.197 118.600 -0.003 0.000 2.239 163 c HA 0.449 5.019 4.570 0.001 0.000 0.323 163 c C 0.272 174.154 174.090 -0.347 0.000 1.205 163 c CA -0.649 55.375 56.329 -0.508 0.000 1.584 163 c CB -0.610 41.489 42.510 -0.685 0.000 2.201 163 c HN 0.529 nan 8.230 nan 0.000 0.475 164 R N 5.354 125.647 120.500 -0.345 0.000 2.287 164 R HA 0.531 4.871 4.340 0.001 0.000 0.327 164 R C -1.048 175.065 176.300 -0.313 0.000 1.109 164 R CA -0.248 55.705 56.100 -0.245 0.000 1.013 164 R CB 0.526 30.735 30.300 -0.151 0.000 1.126 164 R HN 0.678 nan 8.270 nan 0.000 0.503 165 V N 4.756 124.484 119.914 -0.310 0.000 2.406 165 V HA 0.190 4.310 4.120 0.001 0.000 0.272 165 V C 0.031 175.976 176.094 -0.249 0.000 1.043 165 V CA -0.249 61.844 62.300 -0.345 0.000 0.915 165 V CB 1.360 32.949 31.823 -0.390 0.000 0.988 165 V HN 0.749 nan 8.190 nan 0.000 0.466 166 E N 3.731 123.784 120.200 -0.244 0.000 2.129 166 E HA 0.504 4.854 4.350 0.001 0.000 0.268 166 E C -1.152 175.332 176.600 -0.194 0.000 0.900 166 E CA -0.553 55.735 56.400 -0.187 0.000 0.755 166 E CB 2.067 31.660 29.700 -0.179 0.000 1.117 166 E HN 0.797 nan 8.360 nan 0.000 0.410 167 H N 1.625 120.532 119.070 -0.271 0.000 2.895 167 H HA 0.233 4.790 4.556 0.001 0.000 0.373 167 H C -0.786 174.449 175.328 -0.155 0.000 1.174 167 H CA -0.776 55.097 56.048 -0.292 0.000 1.144 167 H CB 0.931 30.575 29.762 -0.197 0.000 1.793 167 H HN 0.496 nan 8.280 nan 0.000 0.551 168 W N 4.371 125.273 121.300 -0.663 0.000 2.264 168 W HA 0.219 4.880 4.660 0.001 0.000 0.445 168 W C 0.577 176.861 176.519 -0.393 0.000 0.720 168 W CA 0.760 57.843 57.345 -0.437 0.000 2.352 168 W CB -0.622 28.615 29.460 -0.372 0.000 0.851 168 W HN 0.844 nan 8.180 nan 0.000 0.582 169 G N 0.020 108.832 108.800 0.020 0.000 2.884 169 G HA2 0.154 4.114 3.960 0.001 0.000 0.198 169 G HA3 0.154 4.114 3.960 0.001 0.000 0.198 169 G C 0.285 175.262 174.900 0.128 0.000 1.083 169 G CA -0.261 44.969 45.100 0.218 0.000 0.740 169 G HN 0.076 nan 8.290 nan 0.000 0.690 170 L N -0.470 120.816 121.223 0.104 0.000 2.292 170 L HA 0.569 4.909 4.340 0.001 0.000 0.284 170 L C 0.030 176.921 176.870 0.034 0.000 1.065 170 L CA -0.730 54.138 54.840 0.046 0.000 0.806 170 L CB 1.561 43.630 42.059 0.016 0.000 1.175 170 L HN -0.175 nan 8.230 nan 0.000 0.431 171 D N 1.893 122.308 120.400 0.025 0.000 2.363 171 D HA 0.039 4.679 4.640 0.001 0.000 0.226 171 D C 0.448 176.756 176.300 0.012 0.000 1.020 171 D CA 0.928 54.941 54.000 0.021 0.000 0.892 171 D CB 0.533 41.342 40.800 0.015 0.000 0.900 171 D HN 0.837 nan 8.370 nan 0.000 0.531 172 E N 0.729 120.931 120.200 0.004 0.000 2.321 172 E HA 0.478 4.829 4.350 0.001 0.000 0.278 172 E C -2.870 173.718 176.600 -0.020 0.000 0.902 172 E CA -1.763 54.633 56.400 -0.006 0.000 0.758 172 E CB 1.266 30.962 29.700 -0.006 0.000 1.213 172 E HN -0.176 nan 8.360 nan 0.000 0.426 173 P HA 0.137 nan 4.420 nan 0.000 0.267 173 P C -0.543 176.720 177.300 -0.060 0.000 1.195 173 P CA -0.525 62.541 63.100 -0.056 0.000 0.773 173 P CB 0.461 32.127 31.700 -0.057 0.000 0.837 174 L N 3.711 124.878 121.223 -0.093 0.000 2.272 174 L HA 0.416 4.757 4.340 0.001 0.000 0.289 174 L C -0.848 175.963 176.870 -0.099 0.000 1.032 174 L CA -0.366 54.418 54.840 -0.094 0.000 0.810 174 L CB -0.045 41.937 42.059 -0.128 0.000 1.205 174 L HN 0.283 nan 8.230 nan 0.000 0.422 175 L N 4.344 125.537 121.223 -0.051 0.000 2.334 175 L HA 0.636 4.977 4.340 0.001 0.000 0.270 175 L C -0.347 176.533 176.870 0.016 0.000 1.018 175 L CA -0.636 54.193 54.840 -0.019 0.000 0.811 175 L CB 1.854 43.934 42.059 0.035 0.000 1.271 175 L HN 0.410 nan 8.230 nan 0.000 0.443 176 K N 0.145 120.576 120.400 0.052 0.000 2.535 176 K HA 0.424 4.745 4.320 0.001 0.000 0.250 176 K C -1.334 175.395 176.600 0.216 0.000 0.948 176 K CA -0.938 55.419 56.287 0.116 0.000 0.796 176 K CB 1.685 34.219 32.500 0.056 0.000 1.216 176 K HN 0.521 nan 8.250 nan 0.000 0.432 177 H N -0.185 118.969 119.070 0.140 0.000 2.495 177 H HA 0.747 5.303 4.556 0.001 0.000 0.350 177 H C -0.766 174.747 175.328 0.309 0.000 1.202 177 H CA 0.170 56.330 56.048 0.187 0.000 1.322 177 H CB 0.956 30.781 29.762 0.105 0.000 1.544 177 H HN 0.694 nan 8.280 nan 0.000 0.565 178 W N 1.639 123.037 121.300 0.163 0.000 3.901 178 W HA 0.291 4.951 4.660 -0.001 0.000 0.274 178 W C -1.856 174.770 176.519 0.179 0.000 1.278 178 W CA -0.443 56.996 57.345 0.158 0.000 1.235 178 W CB 0.890 30.426 29.460 0.126 0.000 1.261 178 W HN 0.761 nan 8.180 nan 0.000 0.546 179 E N 4.320 124.106 120.200 -0.691 0.000 2.396 179 E HA 0.323 4.673 4.350 0.001 0.000 0.280 179 E C -1.840 174.283 176.600 -0.794 0.000 1.065 179 E CA -1.143 54.988 56.400 -0.448 0.000 0.831 179 E CB 1.246 30.924 29.700 -0.038 0.000 1.272 179 E HN 0.287 nan 8.360 nan 0.000 0.443 180 F N 2.720 122.423 119.950 -0.411 0.000 2.571 180 F HA 0.305 4.832 4.527 -0.001 0.000 0.390 180 F C 0.697 176.378 175.800 -0.199 0.000 1.043 180 F CA 2.108 59.968 58.000 -0.233 0.000 1.164 180 F CB -0.828 38.171 39.000 -0.001 0.000 1.049 180 F HN 0.942 nan 8.300 nan 0.000 0.552 181 D N 0.000 120.190 120.400 -0.349 0.000 6.856 181 D HA 0.000 4.640 4.640 0.001 0.000 0.175 181 D CA 0.000 53.908 54.000 -0.153 0.000 0.868 181 D CB 0.000 40.881 40.800 0.135 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683