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 1hxy_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 PLLKHWEFDA 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 0.000 176.502 176.600 -0.164 0.000 1.382 3 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 3 E CB 0.000 29.650 29.700 -0.084 0.000 0.812 4 E N -0.337 119.726 120.200 -0.229 0.000 2.098 4 E HA 0.194 4.541 4.350 -0.005 0.000 0.196 4 E C 0.003 176.129 176.600 -0.790 0.000 0.955 4 E CA 0.032 56.125 56.400 -0.512 0.000 0.936 4 E CB 0.344 29.795 29.700 -0.416 0.000 1.054 4 E HN 0.352 nan 8.360 nan 0.000 0.482 5 H N -0.602 118.431 119.070 -0.062 0.000 2.865 5 H HA 0.504 5.060 4.556 -0.001 0.000 0.372 5 H C -0.943 174.288 175.328 -0.161 0.000 1.173 5 H CA -0.688 55.257 56.048 -0.171 0.000 1.147 5 H CB 2.032 31.710 29.762 -0.141 0.000 1.805 5 H HN -0.077 nan 8.280 nan 0.000 0.553 6 V N 2.939 122.766 119.914 -0.146 0.000 2.577 6 V HA 0.329 4.446 4.120 -0.005 0.000 0.303 6 V C -0.002 176.033 176.094 -0.099 0.000 1.042 6 V CA -0.552 61.690 62.300 -0.097 0.000 0.872 6 V CB 1.970 33.734 31.823 -0.097 0.000 0.998 6 V HN 0.508 nan 8.190 nan 0.000 0.423 7 I N 5.678 126.261 120.570 0.021 0.000 2.378 7 I HA 0.540 4.707 4.170 -0.005 0.000 0.291 7 I C -0.710 175.403 176.117 -0.008 0.000 0.992 7 I CA -0.421 60.936 61.300 0.094 0.000 1.154 7 I CB 1.763 39.903 38.000 0.233 0.000 1.315 7 I HN 0.432 nan 8.210 nan 0.000 0.448 8 I N 5.928 126.445 120.570 -0.088 0.000 2.436 8 I HA 0.263 4.430 4.170 -0.005 0.000 0.289 8 I C -0.311 175.495 176.117 -0.519 0.000 1.010 8 I CA -0.554 60.616 61.300 -0.217 0.000 1.098 8 I CB 1.924 39.836 38.000 -0.147 0.000 1.266 8 I HN 0.568 nan 8.210 nan 0.000 0.434 9 Q N 5.963 125.353 119.800 -0.683 0.000 2.360 9 Q HA 0.684 5.021 4.340 -0.005 0.000 0.254 9 Q C -1.203 174.398 176.000 -0.665 0.000 0.975 9 Q CA -0.562 54.552 55.803 -1.148 0.000 0.912 9 Q CB 1.473 29.586 28.738 -1.042 0.000 1.212 9 Q HN 0.797 nan 8.270 nan 0.000 0.452 10 A N 4.745 127.185 122.820 -0.633 0.000 2.343 10 A HA 0.653 4.970 4.320 -0.005 0.000 0.316 10 A C -1.188 176.182 177.584 -0.356 0.000 1.104 10 A CA -0.639 51.197 52.037 -0.336 0.000 0.768 10 A CB 1.071 19.984 19.000 -0.144 0.000 1.213 10 A HN 0.864 nan 8.150 nan 0.000 0.456 11 E N 0.819 120.918 120.200 -0.168 0.000 2.390 11 E HA 0.781 5.128 4.350 -0.005 0.000 0.277 11 E C -1.321 175.337 176.600 0.097 0.000 0.939 11 E CA -0.721 55.613 56.400 -0.111 0.000 0.769 11 E CB 2.011 31.707 29.700 -0.008 0.000 1.251 11 E HN 0.900 nan 8.360 nan 0.000 0.450 12 F N -0.657 119.355 119.950 0.103 0.000 2.686 12 F HA 0.709 5.232 4.527 -0.007 0.000 0.311 12 F C -2.171 173.720 175.800 0.152 0.000 1.128 12 F CA -1.396 56.671 58.000 0.112 0.000 0.946 12 F CB 1.273 40.326 39.000 0.088 0.000 1.336 12 F HN 0.549 nan 8.300 nan 0.000 0.457 13 Y N 2.297 122.860 120.300 0.438 0.000 2.421 13 Y HA 0.736 5.283 4.550 -0.005 0.000 0.339 13 Y C -2.069 173.977 175.900 0.243 0.000 0.996 13 Y CA -1.236 57.045 58.100 0.301 0.000 1.046 13 Y CB 1.956 40.507 38.460 0.151 0.000 1.226 13 Y HN 0.948 nan 8.280 nan 0.000 0.445 14 L N 6.321 127.414 121.223 -0.216 0.000 2.362 14 L HA 0.620 4.957 4.340 -0.005 0.000 0.275 14 L C -1.609 175.170 176.870 -0.153 0.000 0.998 14 L CA -0.306 54.462 54.840 -0.121 0.000 0.820 14 L CB 1.436 43.407 42.059 -0.147 0.000 1.270 14 L HN 0.694 nan 8.230 nan 0.000 0.415 15 N N 4.246 122.953 118.700 0.011 0.000 2.362 15 N HA 0.592 5.329 4.740 -0.005 0.000 0.299 15 N C -2.094 173.416 175.510 -0.000 0.000 1.170 15 N CA -1.358 51.719 53.050 0.046 0.000 0.825 15 N CB 1.896 40.458 38.487 0.126 0.000 1.299 15 N HN 0.467 nan 8.380 nan 0.000 0.502 16 P HA 0.113 nan 4.420 nan 0.000 0.245 16 P C -0.360 176.953 177.300 0.020 0.000 1.212 16 P CA 0.485 63.595 63.100 0.017 0.000 0.774 16 P CB 0.422 32.118 31.700 -0.006 0.000 0.999 17 D N 0.828 121.231 120.400 0.005 0.000 2.149 17 D HA -0.157 4.480 4.640 -0.005 0.000 0.198 17 D C 0.738 177.024 176.300 -0.025 0.000 0.990 17 D CA 0.848 54.856 54.000 0.014 0.000 0.839 17 D CB -0.435 40.386 40.800 0.036 0.000 0.948 17 D HN 0.185 nan 8.370 nan 0.000 0.460 18 Q N -0.810 118.920 119.800 -0.116 0.000 2.502 18 Q HA -0.156 4.181 4.340 -0.005 0.000 0.273 18 Q C -0.860 174.957 176.000 -0.304 0.000 1.127 18 Q CA 0.575 56.274 55.803 -0.173 0.000 0.952 18 Q CB -2.195 26.606 28.738 0.105 0.000 1.333 18 Q HN 0.474 nan 8.270 nan 0.000 0.494 19 S N -1.167 114.312 115.700 -0.367 0.000 2.475 19 S HA 0.849 5.316 4.470 -0.005 0.000 0.298 19 S C 0.335 174.788 174.600 -0.245 0.000 1.119 19 S CA -0.005 58.089 58.200 -0.176 0.000 1.085 19 S CB 2.384 65.574 63.200 -0.016 0.000 1.028 19 S HN 0.390 nan 8.310 nan 0.000 0.489 20 G N 0.471 109.208 108.800 -0.106 0.000 2.714 20 G HA2 0.690 4.647 3.960 -0.005 0.000 0.292 20 G HA3 0.690 4.647 3.960 -0.005 0.000 0.292 20 G C -1.540 173.188 174.900 -0.286 0.000 1.308 20 G CA -0.844 44.199 45.100 -0.096 0.000 0.964 20 G HN 0.855 nan 8.290 nan 0.000 0.484 21 E N -1.353 118.509 120.200 -0.563 0.000 2.392 21 E HA 0.593 4.940 4.350 -0.005 0.000 0.279 21 E C -2.331 174.143 176.600 -0.210 0.000 0.964 21 E CA -0.779 55.311 56.400 -0.516 0.000 0.777 21 E CB 2.582 31.635 29.700 -1.079 0.000 1.249 21 E HN 0.346 nan 8.360 nan 0.000 0.449 22 F N 4.503 124.363 119.950 -0.150 0.000 2.630 22 F HA 0.527 5.053 4.527 -0.002 0.000 0.325 22 F C -1.730 174.052 175.800 -0.031 0.000 1.184 22 F CA -0.388 57.576 58.000 -0.061 0.000 1.011 22 F CB 1.302 40.331 39.000 0.049 0.000 1.268 22 F HN 0.556 nan 8.300 nan 0.000 0.480 23 M N 4.227 123.522 119.600 -0.509 0.000 2.773 23 M HA 0.675 5.152 4.480 -0.005 0.000 0.270 23 M C -2.360 173.562 176.300 -0.629 0.000 1.238 23 M CA -0.679 54.391 55.300 -0.384 0.000 0.832 23 M CB 1.710 34.238 32.600 -0.120 0.000 1.672 23 M HN 0.251 nan 8.290 nan 0.000 0.480 24 F N 0.726 120.193 119.950 -0.806 0.000 2.508 24 F HA 0.705 5.229 4.527 -0.005 0.000 0.325 24 F C -0.377 175.265 175.800 -0.263 0.000 1.090 24 F CA -0.174 57.475 58.000 -0.585 0.000 0.945 24 F CB 1.532 40.084 39.000 -0.747 0.000 1.156 24 F HN 0.689 nan 8.300 nan 0.000 0.463 25 D N 2.531 122.909 120.400 -0.037 0.000 2.481 25 D HA 0.310 4.947 4.640 -0.005 0.000 0.244 25 D C -1.775 174.626 176.300 0.168 0.000 1.057 25 D CA -0.287 53.749 54.000 0.061 0.000 0.848 25 D CB 2.076 42.873 40.800 -0.006 0.000 1.388 25 D HN 0.356 nan 8.370 nan 0.000 0.475 26 F N 2.961 122.939 119.950 0.047 0.000 2.612 26 F HA 0.203 4.734 4.527 0.006 0.000 0.332 26 F C -0.351 175.482 175.800 0.055 0.000 1.167 26 F CA -0.707 57.320 58.000 0.046 0.000 0.970 26 F CB 0.732 39.743 39.000 0.018 0.000 1.234 26 F HN 0.223 nan 8.300 nan 0.000 0.453 27 D N 4.623 124.722 120.400 -0.502 0.000 2.701 27 D HA -0.188 4.449 4.640 -0.005 0.000 0.235 27 D C 1.266 177.528 176.300 -0.064 0.000 1.155 27 D CA 1.973 55.782 54.000 -0.319 0.000 0.649 27 D CB -1.072 39.478 40.800 -0.417 0.000 1.050 27 D HN 1.294 nan 8.370 nan 0.000 0.425 28 G N -0.881 107.918 108.800 -0.000 0.000 2.195 28 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.246 28 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.246 28 G C -0.192 174.782 174.900 0.123 0.000 0.984 28 G CA 0.264 45.408 45.100 0.073 0.000 0.633 28 G HN 0.464 nan 8.290 nan 0.000 0.525 29 D N 0.701 121.190 120.400 0.148 0.000 2.192 29 D HA 0.385 5.022 4.640 -0.005 0.000 0.246 29 D C 0.012 176.435 176.300 0.204 0.000 1.042 29 D CA -0.439 53.665 54.000 0.172 0.000 0.847 29 D CB 1.618 42.539 40.800 0.202 0.000 1.186 29 D HN 0.381 nan 8.370 nan 0.000 0.461 30 E N 1.921 122.238 120.200 0.195 0.000 2.384 30 E HA 0.058 4.405 4.350 -0.005 0.000 0.266 30 E C 0.603 177.376 176.600 0.288 0.000 1.012 30 E CA -0.122 56.397 56.400 0.200 0.000 0.901 30 E CB 0.819 30.638 29.700 0.199 0.000 0.967 30 E HN 0.433 nan 8.360 nan 0.000 0.435 31 I N 4.316 125.035 120.570 0.249 0.000 2.729 31 I HA 0.088 4.255 4.170 -0.005 0.000 0.256 31 I C 0.352 176.805 176.117 0.560 0.000 1.115 31 I CA 0.334 61.869 61.300 0.392 0.000 1.446 31 I CB 0.156 38.325 38.000 0.281 0.000 1.176 31 I HN 0.448 nan 8.210 nan 0.000 0.446 32 F N 0.190 120.256 119.950 0.193 0.000 2.770 32 F HA 0.494 5.019 4.527 -0.003 0.000 0.313 32 F C -1.106 174.716 175.800 0.036 0.000 1.154 32 F CA -1.181 56.801 58.000 -0.031 0.000 0.923 32 F CB 0.810 39.445 39.000 -0.608 0.000 1.301 32 F HN -0.008 nan 8.300 nan 0.000 0.449 33 H N -0.390 118.803 119.070 0.206 0.000 2.985 33 H HA 0.798 5.351 4.556 -0.005 0.000 0.360 33 H C -2.089 173.407 175.328 0.280 0.000 1.221 33 H CA -1.184 54.968 56.048 0.173 0.000 1.121 33 H CB 1.478 31.288 29.762 0.081 0.000 1.854 33 H HN 0.708 nan 8.280 nan 0.000 0.551 34 V N 1.809 121.932 119.914 0.348 0.000 2.394 34 V HA 0.044 4.161 4.120 -0.005 0.000 0.282 34 V C 0.292 176.523 176.094 0.227 0.000 1.031 34 V CA -0.558 61.868 62.300 0.211 0.000 0.881 34 V CB 1.217 33.191 31.823 0.252 0.000 0.982 34 V HN 0.752 nan 8.190 nan 0.000 0.451 35 D N 5.582 126.051 120.400 0.114 0.000 2.359 35 D HA 0.066 4.704 4.640 -0.005 0.000 0.250 35 D C 1.110 177.479 176.300 0.114 0.000 1.264 35 D CA -0.329 53.762 54.000 0.153 0.000 0.911 35 D CB 1.111 41.966 40.800 0.091 0.000 1.056 35 D HN 0.317 nan 8.370 nan 0.000 0.499 36 M N 3.106 122.782 119.600 0.127 0.000 2.144 36 M HA -0.173 4.304 4.480 -0.005 0.000 0.260 36 M C 1.910 178.256 176.300 0.078 0.000 1.067 36 M CA 1.045 56.404 55.300 0.099 0.000 1.095 36 M CB -1.378 31.284 32.600 0.103 0.000 1.365 36 M HN 0.499 nan 8.290 nan 0.000 0.406 37 A N 0.388 123.255 122.820 0.078 0.000 1.832 37 A HA -0.130 4.188 4.320 -0.005 0.000 0.214 37 A C 2.251 179.865 177.584 0.049 0.000 1.204 37 A CA 1.392 53.466 52.037 0.063 0.000 0.606 37 A CB -0.543 18.495 19.000 0.064 0.000 0.849 37 A HN 0.445 nan 8.150 nan 0.000 0.445 38 K N -0.735 119.694 120.400 0.050 0.000 2.211 38 K HA -0.102 4.215 4.320 -0.005 0.000 0.204 38 K C -0.145 176.469 176.600 0.023 0.000 1.047 38 K CA 1.154 57.462 56.287 0.034 0.000 0.935 38 K CB -0.152 32.368 32.500 0.033 0.000 0.728 38 K HN 0.455 nan 8.250 nan 0.000 0.452 39 K N 1.006 121.423 120.400 0.028 0.000 3.167 39 K HA -0.180 4.137 4.320 -0.005 0.000 0.272 39 K C -0.887 175.710 176.600 -0.005 0.000 1.137 39 K CA 0.963 57.258 56.287 0.013 0.000 0.800 39 K CB -1.515 30.987 32.500 0.004 0.000 1.253 39 K HN 0.564 nan 8.250 nan 0.000 0.497 40 E N -0.656 119.542 120.200 -0.004 0.000 2.343 40 E HA 0.432 4.779 4.350 -0.005 0.000 0.270 40 E C -0.407 176.160 176.600 -0.054 0.000 0.895 40 E CA -1.061 55.322 56.400 -0.027 0.000 0.767 40 E CB 1.879 31.567 29.700 -0.020 0.000 1.248 40 E HN 0.099 nan 8.360 nan 0.000 0.440 41 T N -0.053 114.440 114.554 -0.102 0.000 2.806 41 T HA 0.389 4.736 4.350 -0.005 0.000 0.290 41 T C -0.363 174.126 174.700 -0.352 0.000 0.966 41 T CA -0.583 61.386 62.100 -0.218 0.000 1.060 41 T CB 0.726 69.396 68.868 -0.329 0.000 0.927 41 T HN 0.309 nan 8.240 nan 0.000 0.485 42 V N 5.528 125.183 119.914 -0.433 0.000 2.347 42 V HA 0.397 4.515 4.120 -0.005 0.000 0.280 42 V C -0.383 175.536 176.094 -0.292 0.000 1.021 42 V CA -1.213 60.874 62.300 -0.355 0.000 0.847 42 V CB 0.464 32.041 31.823 -0.410 0.000 0.990 42 V HN 0.935 nan 8.190 nan 0.000 0.444 43 W N 3.559 124.890 121.300 0.052 0.000 2.261 43 W HA 0.492 5.147 4.660 -0.007 0.000 0.323 43 W C 1.463 178.040 176.519 0.097 0.000 1.243 43 W CA -0.515 56.928 57.345 0.163 0.000 1.210 43 W CB 0.557 30.084 29.460 0.111 0.000 1.149 43 W HN 0.460 nan 8.180 nan 0.000 0.562 44 R N 1.379 122.112 120.500 0.388 0.000 2.115 44 R HA 0.088 4.425 4.340 -0.005 0.000 0.230 44 R C -0.101 176.152 176.300 -0.079 0.000 1.111 44 R CA 1.357 57.568 56.100 0.185 0.000 0.976 44 R CB -0.295 30.174 30.300 0.282 0.000 0.870 44 R HN 0.491 nan 8.270 nan 0.000 0.445 45 L N -0.322 120.654 121.223 -0.411 0.000 2.406 45 L HA 0.342 4.679 4.340 -0.005 0.000 0.272 45 L C 1.225 177.790 176.870 -0.509 0.000 0.980 45 L CA -0.087 54.370 54.840 -0.638 0.000 0.831 45 L CB 1.835 43.186 42.059 -1.181 0.000 1.253 45 L HN 0.228 nan 8.230 nan 0.000 0.406 46 E N 2.373 122.425 120.200 -0.247 0.000 2.147 46 E HA -0.274 4.073 4.350 -0.005 0.000 0.199 46 E C 1.472 177.930 176.600 -0.236 0.000 1.005 46 E CA 2.281 58.589 56.400 -0.152 0.000 0.810 46 E CB -0.499 29.136 29.700 -0.110 0.000 0.736 46 E HN 0.842 nan 8.360 nan 0.000 0.460 47 E N -0.075 119.964 120.200 -0.267 0.000 2.147 47 E HA -0.151 4.196 4.350 -0.005 0.000 0.199 47 E C 1.764 178.300 176.600 -0.106 0.000 1.005 47 E CA 1.476 57.773 56.400 -0.173 0.000 0.810 47 E CB -0.480 29.160 29.700 -0.099 0.000 0.736 47 E HN 0.656 nan 8.360 nan 0.000 0.460 48 F N 0.344 120.139 119.950 -0.258 0.000 2.202 48 F HA -0.026 4.497 4.527 -0.006 0.000 0.301 48 F C 2.425 177.590 175.800 -1.058 0.000 1.082 48 F CA 1.221 58.957 58.000 -0.440 0.000 1.313 48 F CB -1.408 37.500 39.000 -0.154 0.000 1.024 48 F HN 0.133 nan 8.300 nan 0.000 0.495 49 G N -0.786 107.343 108.800 -1.117 0.000 2.776 49 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.209 49 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.209 49 G C 1.829 176.303 174.900 -0.711 0.000 1.145 49 G CA 0.258 44.485 45.100 -1.456 0.000 0.791 49 G HN 0.274 nan 8.290 nan 0.000 0.530 50 R N -0.769 119.393 120.500 -0.563 0.000 2.066 50 R HA 0.061 4.398 4.340 -0.005 0.000 0.232 50 R C 1.275 177.024 176.300 -0.919 0.000 1.131 50 R CA 1.313 57.000 56.100 -0.688 0.000 0.955 50 R CB -0.158 29.740 30.300 -0.670 0.000 0.851 50 R HN 0.423 nan 8.270 nan 0.000 0.432 51 F N -1.137 118.679 119.950 -0.224 0.000 2.767 51 F HA 0.441 4.965 4.527 -0.006 0.000 0.323 51 F C 0.279 175.978 175.800 -0.168 0.000 1.091 51 F CA -0.448 57.455 58.000 -0.162 0.000 1.192 51 F CB 0.909 39.837 39.000 -0.120 0.000 1.056 51 F HN -0.019 nan 8.300 nan 0.000 0.571 52 A N 0.522 123.245 122.820 -0.162 0.000 2.325 52 A HA 0.768 5.085 4.320 -0.005 0.000 0.333 52 A C -0.100 177.419 177.584 -0.109 0.000 1.155 52 A CA -0.259 51.702 52.037 -0.126 0.000 0.814 52 A CB 0.669 19.569 19.000 -0.167 0.000 1.206 52 A HN 0.138 nan 8.150 nan 0.000 0.482 53 S N 0.336 116.124 115.700 0.146 0.000 2.564 53 S HA 0.815 5.282 4.470 -0.005 0.000 0.274 53 S C -1.120 173.629 174.600 0.249 0.000 1.124 53 S CA -0.564 57.801 58.200 0.274 0.000 0.869 53 S CB 1.404 64.665 63.200 0.100 0.000 1.105 53 S HN 1.355 nan 8.310 nan 0.000 0.472 54 F N 0.943 120.857 119.950 -0.060 0.000 2.588 54 F HA 0.522 5.048 4.527 -0.002 0.000 0.314 54 F C -0.806 174.879 175.800 -0.191 0.000 1.134 54 F CA -0.524 57.337 58.000 -0.232 0.000 0.961 54 F CB 1.734 40.355 39.000 -0.631 0.000 1.239 54 F HN 0.662 nan 8.300 nan 0.000 0.448 55 E N 4.373 123.981 120.200 -0.985 0.000 2.070 55 E HA 0.306 4.653 4.350 -0.005 0.000 0.282 55 E C 0.730 176.833 176.600 -0.829 0.000 1.104 55 E CA 0.316 56.285 56.400 -0.718 0.000 0.876 55 E CB 1.472 30.851 29.700 -0.535 0.000 1.055 55 E HN 0.816 nan 8.360 nan 0.000 0.401 56 A N 4.349 126.953 122.820 -0.360 0.000 2.024 56 A HA -0.256 4.061 4.320 -0.005 0.000 0.220 56 A C 1.940 179.421 177.584 -0.172 0.000 1.164 56 A CA 1.487 53.435 52.037 -0.148 0.000 0.643 56 A CB -0.156 18.807 19.000 -0.061 0.000 0.806 56 A HN 0.679 nan 8.150 nan 0.000 0.451 57 Q N -0.976 118.697 119.800 -0.213 0.000 2.096 57 Q HA -0.151 4.186 4.340 -0.005 0.000 0.204 57 Q C 2.201 178.095 176.000 -0.176 0.000 0.982 57 Q CA 1.349 57.057 55.803 -0.160 0.000 0.850 57 Q CB -0.468 28.180 28.738 -0.150 0.000 0.901 57 Q HN 0.695 nan 8.270 nan 0.000 0.422 58 G N 0.204 108.837 108.800 -0.278 0.000 2.442 58 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.219 58 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.219 58 G C 1.386 176.178 174.900 -0.181 0.000 1.141 58 G CA 0.964 45.938 45.100 -0.210 0.000 0.763 58 G HN 0.465 nan 8.290 nan 0.000 0.554 59 A N 0.755 123.412 122.820 -0.273 0.000 1.858 59 A HA 0.088 4.405 4.320 -0.005 0.000 0.216 59 A C 2.442 179.900 177.584 -0.209 0.000 1.190 59 A CA 1.329 53.042 52.037 -0.539 0.000 0.617 59 A CB -0.486 18.228 19.000 -0.477 0.000 0.827 59 A HN 0.342 nan 8.150 nan 0.000 0.443 60 L N -0.654 120.506 121.223 -0.104 0.000 2.079 60 L HA -0.251 4.086 4.340 -0.005 0.000 0.210 60 L C 3.098 179.957 176.870 -0.018 0.000 1.081 60 L CA 1.108 55.930 54.840 -0.029 0.000 0.752 60 L CB -0.766 41.280 42.059 -0.021 0.000 0.896 60 L HN 0.470 nan 8.230 nan 0.000 0.433 61 A N 0.544 123.343 122.820 -0.036 0.000 1.865 61 A HA -0.260 4.057 4.320 -0.005 0.000 0.217 61 A C 2.055 179.646 177.584 0.012 0.000 1.191 61 A CA 2.296 54.324 52.037 -0.014 0.000 0.623 61 A CB -0.727 18.263 19.000 -0.017 0.000 0.826 61 A HN 0.409 nan 8.150 nan 0.000 0.444 62 N N 0.060 118.778 118.700 0.030 0.000 2.061 62 N HA -0.146 4.592 4.740 -0.005 0.000 0.193 62 N C 1.499 177.066 175.510 0.096 0.000 1.030 62 N CA 1.609 54.715 53.050 0.094 0.000 0.856 62 N CB -0.378 38.226 38.487 0.195 0.000 1.023 62 N HN 0.386 nan 8.380 nan 0.000 0.424 63 I N 0.929 121.558 120.570 0.099 0.000 2.208 63 I HA -0.212 3.955 4.170 -0.005 0.000 0.245 63 I C 2.158 178.280 176.117 0.009 0.000 1.097 63 I CA 0.907 62.274 61.300 0.112 0.000 1.363 63 I CB -1.598 36.490 38.000 0.148 0.000 1.051 63 I HN 0.075 nan 8.210 nan 0.000 0.413 64 A N 0.341 123.152 122.820 -0.014 0.000 1.933 64 A HA -0.140 4.177 4.320 -0.005 0.000 0.218 64 A C 2.536 180.068 177.584 -0.087 0.000 1.175 64 A CA 1.825 53.820 52.037 -0.070 0.000 0.628 64 A CB -0.843 18.136 19.000 -0.036 0.000 0.814 64 A HN 0.267 nan 8.150 nan 0.000 0.444 65 V N 0.619 120.512 119.914 -0.035 0.000 2.379 65 V HA -0.195 3.922 4.120 -0.005 0.000 0.245 65 V C 2.083 178.155 176.094 -0.036 0.000 1.044 65 V CA 2.030 64.314 62.300 -0.026 0.000 1.036 65 V CB -0.790 31.039 31.823 0.010 0.000 0.664 65 V HN 0.510 nan 8.190 nan 0.000 0.453 66 D N 0.302 120.696 120.400 -0.010 0.000 2.123 66 D HA -0.218 4.419 4.640 -0.005 0.000 0.196 66 D C 2.092 178.343 176.300 -0.081 0.000 0.992 66 D CA 1.526 55.537 54.000 0.019 0.000 0.833 66 D CB -0.213 40.660 40.800 0.121 0.000 0.954 66 D HN 0.442 nan 8.370 nan 0.000 0.455 67 K N 0.910 121.118 120.400 -0.320 0.000 2.063 67 K HA -0.128 4.189 4.320 -0.005 0.000 0.208 67 K C 2.042 178.463 176.600 -0.298 0.000 1.048 67 K CA 1.390 57.257 56.287 -0.700 0.000 0.928 67 K CB -0.038 31.825 32.500 -1.062 0.000 0.713 67 K HN 0.032 nan 8.250 nan 0.000 0.442 68 A N 1.424 124.133 122.820 -0.184 0.000 1.930 68 A HA -0.145 4.172 4.320 -0.005 0.000 0.217 68 A C 1.757 179.304 177.584 -0.062 0.000 1.175 68 A CA 1.584 53.561 52.037 -0.100 0.000 0.627 68 A CB -0.520 18.439 19.000 -0.069 0.000 0.815 68 A HN 0.392 nan 8.150 nan 0.000 0.443 69 N N -0.226 118.446 118.700 -0.047 0.000 2.270 69 N HA -0.101 4.636 4.740 -0.005 0.000 0.181 69 N C 1.555 177.053 175.510 -0.020 0.000 1.016 69 N CA 1.229 54.265 53.050 -0.024 0.000 0.870 69 N CB -0.449 38.035 38.487 -0.006 0.000 0.979 69 N HN 0.432 nan 8.380 nan 0.000 0.431 70 L N 1.867 123.086 121.223 -0.008 0.000 2.046 70 L HA -0.085 4.253 4.340 -0.005 0.000 0.208 70 L C 1.956 178.812 176.870 -0.024 0.000 1.077 70 L CA 1.688 56.539 54.840 0.019 0.000 0.747 70 L CB -0.570 41.554 42.059 0.110 0.000 0.896 70 L HN 0.096 nan 8.230 nan 0.000 0.432 71 E N -0.390 119.789 120.200 -0.034 0.000 2.058 71 E HA -0.241 4.106 4.350 -0.005 0.000 0.194 71 E C 2.241 178.795 176.600 -0.077 0.000 0.997 71 E CA 1.878 58.249 56.400 -0.048 0.000 0.801 71 E CB -0.222 29.460 29.700 -0.030 0.000 0.746 71 E HN 0.586 nan 8.360 nan 0.000 0.450 72 I N 0.493 121.029 120.570 -0.056 0.000 2.226 72 I HA -0.285 3.882 4.170 -0.005 0.000 0.245 72 I C 2.355 178.427 176.117 -0.076 0.000 1.100 72 I CA 0.802 62.070 61.300 -0.053 0.000 1.374 72 I CB -0.128 37.852 38.000 -0.033 0.000 1.057 72 I HN 0.207 nan 8.210 nan 0.000 0.413 73 M N -0.277 119.278 119.600 -0.074 0.000 2.319 73 M HA -0.095 4.382 4.480 -0.005 0.000 0.265 73 M C 2.321 178.536 176.300 -0.143 0.000 1.068 73 M CA 1.513 56.764 55.300 -0.082 0.000 1.118 73 M CB -1.345 31.223 32.600 -0.053 0.000 1.395 73 M HN 0.210 nan 8.290 nan 0.000 0.435 74 T N 0.568 114.996 114.554 -0.210 0.000 2.777 74 T HA -0.117 4.230 4.350 -0.005 0.000 0.266 74 T C 1.973 176.288 174.700 -0.641 0.000 1.040 74 T CA 1.225 63.089 62.100 -0.394 0.000 1.141 74 T CB 0.085 68.699 68.868 -0.424 0.000 0.868 74 T HN 0.379 nan 8.240 nan 0.000 0.444 75 K N 0.655 120.767 120.400 -0.480 0.000 1.991 75 K HA 0.076 4.394 4.320 -0.005 0.000 0.207 75 K C 2.534 179.074 176.600 -0.100 0.000 1.045 75 K CA 0.700 56.818 56.287 -0.281 0.000 0.937 75 K CB -0.156 32.310 32.500 -0.057 0.000 0.720 75 K HN 0.057 nan 8.250 nan 0.000 0.438 76 R N 1.122 121.574 120.500 -0.079 0.000 2.170 76 R HA -0.139 4.198 4.340 -0.005 0.000 0.242 76 R C 1.896 178.176 176.300 -0.034 0.000 1.145 76 R CA 1.908 57.986 56.100 -0.037 0.000 0.984 76 R CB -0.109 30.170 30.300 -0.035 0.000 0.869 76 R HN 0.229 nan 8.270 nan 0.000 0.455 77 S N -0.402 115.258 115.700 -0.067 0.000 2.575 77 S HA 0.056 4.523 4.470 -0.005 0.000 0.215 77 S C 0.155 174.752 174.600 -0.005 0.000 0.966 77 S CA 0.004 58.180 58.200 -0.041 0.000 0.911 77 S CB 0.183 63.348 63.200 -0.059 0.000 0.780 77 S HN 0.436 nan 8.310 nan 0.000 0.514 78 N N 0.628 119.344 118.700 0.027 0.000 2.815 78 N HA -0.199 4.538 4.740 -0.005 0.000 0.248 78 N C -0.856 174.813 175.510 0.265 0.000 1.110 78 N CA 0.997 54.144 53.050 0.163 0.000 0.699 78 N CB -2.384 36.164 38.487 0.102 0.000 1.040 78 N HN 0.587 nan 8.380 nan 0.000 0.555 79 Y N -2.538 117.760 120.300 -0.004 0.000 3.825 79 Y HA -0.275 4.273 4.550 -0.004 0.000 0.221 79 Y C 1.007 176.901 175.900 -0.010 0.000 1.195 79 Y CA 1.155 59.251 58.100 -0.006 0.000 1.699 79 Y CB -2.600 35.854 38.460 -0.009 0.000 1.531 79 Y HN 0.380 nan 8.280 nan 0.000 0.640 80 T N 0.924 115.506 114.554 0.047 0.000 2.752 80 T HA 0.495 4.842 4.350 -0.005 0.000 0.295 80 T C -1.165 173.541 174.700 0.011 0.000 0.923 80 T CA -1.303 60.816 62.100 0.033 0.000 1.112 80 T CB 1.578 70.455 68.868 0.016 0.000 0.884 80 T HN 0.230 nan 8.240 nan 0.000 0.525 81 P HA 0.330 nan 4.420 nan 0.000 0.274 81 P C 0.067 177.367 177.300 0.000 0.000 1.256 81 P CA -0.866 62.235 63.100 0.002 0.000 0.795 81 P CB 0.881 32.578 31.700 -0.005 0.000 1.038 82 I N -0.006 120.565 120.570 0.001 0.000 2.638 82 I HA 0.091 4.259 4.170 -0.005 0.000 0.286 82 I C -0.101 176.033 176.117 0.027 0.000 1.088 82 I CA -0.090 61.219 61.300 0.014 0.000 1.397 82 I CB 0.805 38.819 38.000 0.025 0.000 1.414 82 I HN 0.252 nan 8.210 nan 0.000 0.566 83 T N 6.656 121.229 114.554 0.032 0.000 2.728 83 T HA 0.238 4.585 4.350 -0.005 0.000 0.296 83 T C -0.116 174.630 174.700 0.076 0.000 0.940 83 T CA -0.548 61.577 62.100 0.042 0.000 1.013 83 T CB -0.030 68.853 68.868 0.025 0.000 0.912 83 T HN 0.507 nan 8.240 nan 0.000 0.484 84 N N 2.329 121.097 118.700 0.113 0.000 2.407 84 N HA 0.119 4.856 4.740 -0.005 0.000 0.250 84 N C -0.601 174.993 175.510 0.139 0.000 1.236 84 N CA 0.035 53.204 53.050 0.198 0.000 0.879 84 N CB 0.734 39.374 38.487 0.256 0.000 1.088 84 N HN 0.285 nan 8.380 nan 0.000 0.450 85 V N 4.328 124.326 119.914 0.139 0.000 2.398 85 V HA 0.251 4.368 4.120 -0.005 0.000 0.282 85 V C -2.052 174.009 176.094 -0.055 0.000 1.014 85 V CA -1.519 60.802 62.300 0.035 0.000 0.838 85 V CB 1.757 33.584 31.823 0.007 0.000 1.018 85 V HN 0.580 nan 8.190 nan 0.000 0.432 86 P HA 0.189 nan 4.420 nan 0.000 0.268 86 P C -2.610 174.564 177.300 -0.210 0.000 1.208 86 P CA -0.925 62.055 63.100 -0.201 0.000 0.777 86 P CB 0.312 31.965 31.700 -0.078 0.000 0.875 87 P HA 0.268 nan 4.420 nan 0.000 0.279 87 P C -0.588 176.591 177.300 -0.201 0.000 1.252 87 P CA -0.231 62.724 63.100 -0.243 0.000 0.811 87 P CB 0.992 32.377 31.700 -0.525 0.000 1.035 88 E N 0.417 120.504 120.200 -0.188 0.000 2.081 88 E HA 0.343 4.691 4.350 -0.005 0.000 0.276 88 E C -0.857 175.599 176.600 -0.240 0.000 0.950 88 E CA -0.738 55.556 56.400 -0.177 0.000 0.776 88 E CB 1.046 30.653 29.700 -0.156 0.000 1.094 88 E HN 0.156 nan 8.360 nan 0.000 0.402 89 V N 3.254 123.049 119.914 -0.198 0.000 2.435 89 V HA 0.415 4.532 4.120 -0.005 0.000 0.290 89 V C 0.115 176.144 176.094 -0.108 0.000 1.030 89 V CA -0.481 61.695 62.300 -0.207 0.000 0.881 89 V CB 1.769 33.460 31.823 -0.221 0.000 0.983 89 V HN 0.608 nan 8.190 nan 0.000 0.445 90 T N 3.984 118.500 114.554 -0.063 0.000 2.916 90 T HA 0.629 4.976 4.350 -0.005 0.000 0.298 90 T C -1.300 173.450 174.700 0.084 0.000 1.031 90 T CA -0.342 61.783 62.100 0.041 0.000 0.993 90 T CB 1.605 70.535 68.868 0.103 0.000 1.045 90 T HN 0.344 nan 8.240 nan 0.000 0.454 91 V N 6.690 126.675 119.914 0.118 0.000 2.326 91 V HA 0.470 4.587 4.120 -0.005 0.000 0.281 91 V C -0.568 175.636 176.094 0.183 0.000 1.015 91 V CA -0.703 61.689 62.300 0.154 0.000 0.823 91 V CB 0.677 32.612 31.823 0.188 0.000 1.009 91 V HN 0.730 nan 8.190 nan 0.000 0.436 92 L N 3.457 124.771 121.223 0.152 0.000 2.492 92 L HA 0.814 5.151 4.340 -0.005 0.000 0.263 92 L C 0.375 177.281 176.870 0.059 0.000 1.062 92 L CA -0.580 54.344 54.840 0.141 0.000 0.817 92 L CB 0.800 42.944 42.059 0.141 0.000 1.441 92 L HN 0.503 nan 8.230 nan 0.000 0.493 93 T N -1.626 112.975 114.554 0.078 0.000 2.893 93 T HA 0.298 4.645 4.350 -0.005 0.000 0.291 93 T C 0.704 175.454 174.700 0.083 0.000 1.028 93 T CA -0.359 61.764 62.100 0.038 0.000 0.995 93 T CB 1.030 69.963 68.868 0.107 0.000 1.051 93 T HN 0.689 nan 8.240 nan 0.000 0.470 94 N N 1.997 120.745 118.700 0.079 0.000 2.223 94 N HA -0.027 4.711 4.740 -0.005 0.000 0.185 94 N C 0.276 175.822 175.510 0.060 0.000 1.016 94 N CA 1.499 54.593 53.050 0.073 0.000 0.863 94 N CB 0.175 38.693 38.487 0.053 0.000 0.983 94 N HN 0.726 nan 8.380 nan 0.000 0.429 95 S N -2.593 113.145 115.700 0.064 0.000 2.643 95 S HA 0.516 4.983 4.470 -0.005 0.000 0.270 95 S C -3.052 171.601 174.600 0.089 0.000 1.166 95 S CA -1.430 56.807 58.200 0.061 0.000 0.815 95 S CB 1.311 64.532 63.200 0.034 0.000 1.139 95 S HN -0.158 nan 8.310 nan 0.000 0.472 96 P HA 0.183 nan 4.420 nan 0.000 0.262 96 P C 0.059 177.441 177.300 0.137 0.000 1.199 96 P CA -0.228 62.940 63.100 0.114 0.000 0.763 96 P CB 0.112 31.863 31.700 0.086 0.000 0.790 97 V N 1.839 121.884 119.914 0.218 0.000 2.637 97 V HA 0.299 4.416 4.120 -0.005 0.000 0.296 97 V C -0.012 176.252 176.094 0.282 0.000 1.046 97 V CA 0.061 62.528 62.300 0.278 0.000 1.066 97 V CB 0.397 32.541 31.823 0.534 0.000 0.968 97 V HN 0.446 nan 8.190 nan 0.000 0.483 98 E N 4.623 124.940 120.200 0.195 0.000 2.314 98 E HA 0.470 4.817 4.350 -0.005 0.000 0.272 98 E C -1.045 175.589 176.600 0.058 0.000 0.884 98 E CA -1.004 55.494 56.400 0.163 0.000 0.753 98 E CB 2.674 32.420 29.700 0.076 0.000 1.213 98 E HN 0.690 nan 8.360 nan 0.000 0.432 99 L N 2.772 123.976 121.223 -0.031 0.000 2.525 99 L HA 0.011 4.348 4.340 -0.005 0.000 0.278 99 L C 1.082 177.869 176.870 -0.138 0.000 1.218 99 L CA 0.569 55.279 54.840 -0.217 0.000 0.878 99 L CB -0.229 41.635 42.059 -0.326 0.000 1.127 99 L HN 0.706 nan 8.230 nan 0.000 0.492 100 R N 0.050 120.458 120.500 -0.153 0.000 3.884 100 R HA -0.210 4.127 4.340 -0.005 0.000 0.464 100 R C 0.268 176.490 176.300 -0.129 0.000 0.963 100 R CA 1.456 57.481 56.100 -0.124 0.000 1.408 100 R CB -1.029 29.216 30.300 -0.092 0.000 2.054 100 R HN 0.707 nan 8.270 nan 0.000 0.522 101 E N 2.363 122.482 120.200 -0.134 0.000 2.152 101 E HA 0.202 4.549 4.350 -0.005 0.000 0.285 101 E C -2.266 174.206 176.600 -0.213 0.000 1.043 101 E CA -2.305 54.017 56.400 -0.131 0.000 0.839 101 E CB 0.837 30.489 29.700 -0.080 0.000 1.069 101 E HN -0.103 nan 8.360 nan 0.000 0.399 102 P HA -0.108 nan 4.420 nan 0.000 0.263 102 P C -0.779 176.350 177.300 -0.285 0.000 1.162 102 P CA 0.593 63.543 63.100 -0.251 0.000 0.758 102 P CB 0.420 32.026 31.700 -0.156 0.000 0.773 103 N N 1.336 119.789 118.700 -0.411 0.000 3.277 103 N HA 0.490 5.227 4.740 -0.005 0.000 0.278 103 N C -2.024 173.418 175.510 -0.113 0.000 1.544 103 N CA -0.410 52.464 53.050 -0.293 0.000 0.869 103 N CB 1.795 40.037 38.487 -0.407 0.000 1.584 103 N HN -0.036 nan 8.380 nan 0.000 0.564 104 V N 1.704 121.665 119.914 0.078 0.000 2.623 104 V HA 0.462 4.580 4.120 -0.005 0.000 0.304 104 V C -0.185 175.925 176.094 0.026 0.000 1.054 104 V CA -0.694 61.664 62.300 0.098 0.000 0.882 104 V CB 1.755 33.609 31.823 0.051 0.000 1.002 104 V HN 0.476 nan 8.190 nan 0.000 0.424 105 L N 5.663 126.717 121.223 -0.281 0.000 2.319 105 L HA 0.496 4.834 4.340 -0.005 0.000 0.280 105 L C -0.463 176.334 176.870 -0.122 0.000 1.099 105 L CA 0.026 54.547 54.840 -0.531 0.000 0.828 105 L CB 0.815 42.191 42.059 -1.137 0.000 1.150 105 L HN 0.494 nan 8.230 nan 0.000 0.442 106 I N 3.166 123.783 120.570 0.078 0.000 2.362 106 I HA 0.208 4.375 4.170 -0.005 0.000 0.289 106 I C -0.388 175.886 176.117 0.262 0.000 0.994 106 I CA -0.378 61.043 61.300 0.202 0.000 1.158 106 I CB 1.875 39.992 38.000 0.194 0.000 1.315 106 I HN 0.552 nan 8.210 nan 0.000 0.451 107 c N 7.781 126.531 118.600 0.250 0.000 2.251 107 c HA 0.451 5.018 4.570 -0.005 0.000 0.323 107 c C -0.319 173.774 174.090 0.005 0.000 1.241 107 c CA -0.531 55.801 56.329 0.005 0.000 1.601 107 c CB -0.404 41.828 42.510 -0.463 0.000 2.251 107 c HN 0.603 nan 8.230 nan 0.000 0.488 108 F N 7.972 127.810 119.950 -0.186 0.000 2.371 108 F HA 0.615 5.137 4.527 -0.009 0.000 0.363 108 F C -0.163 175.453 175.800 -0.306 0.000 1.122 108 F CA -1.517 56.273 58.000 -0.351 0.000 1.129 108 F CB 0.492 39.330 39.000 -0.270 0.000 1.173 108 F HN 0.474 nan 8.300 nan 0.000 0.489 109 I N 5.799 126.049 120.570 -0.533 0.000 2.315 109 I HA 0.280 4.447 4.170 -0.005 0.000 0.291 109 I C -0.649 175.121 176.117 -0.579 0.000 1.006 109 I CA -0.362 60.627 61.300 -0.518 0.000 1.265 109 I CB 1.258 39.004 38.000 -0.423 0.000 1.387 109 I HN 0.471 nan 8.210 nan 0.000 0.475 110 D N 4.922 125.015 120.400 -0.512 0.000 2.570 110 D HA 0.334 4.971 4.640 -0.005 0.000 0.244 110 D C -0.814 175.448 176.300 -0.064 0.000 1.178 110 D CA -0.698 53.051 54.000 -0.419 0.000 0.881 110 D CB 1.460 41.661 40.800 -0.998 0.000 1.453 110 D HN 0.377 nan 8.370 nan 0.000 0.447 111 K N 0.622 120.961 120.400 -0.100 0.000 3.257 111 K HA -0.185 4.132 4.320 -0.005 0.000 0.270 111 K C -0.814 175.766 176.600 -0.034 0.000 0.984 111 K CA 0.868 57.093 56.287 -0.104 0.000 0.739 111 K CB -1.774 30.669 32.500 -0.096 0.000 1.351 111 K HN 0.373 nan 8.250 nan 0.000 0.463 112 F N -2.877 116.991 119.950 -0.138 0.000 2.664 112 F HA 0.868 5.392 4.527 -0.005 0.000 0.329 112 F C -0.107 175.693 175.800 0.001 0.000 1.090 112 F CA -0.962 56.938 58.000 -0.167 0.000 0.978 112 F CB 2.287 41.075 39.000 -0.353 0.000 1.378 112 F HN -0.132 nan 8.300 nan 0.000 0.495 113 T N 1.329 115.998 114.554 0.192 0.000 3.033 113 T HA 0.387 4.734 4.350 -0.005 0.000 0.362 113 T C -3.243 171.707 174.700 0.416 0.000 1.723 113 T CA -0.956 61.296 62.100 0.254 0.000 1.110 113 T CB 1.657 70.565 68.868 0.067 0.000 1.515 113 T HN 0.676 nan 8.240 nan 0.000 0.484 114 P HA 0.331 nan 4.420 nan 0.000 0.274 114 P C -2.637 174.683 177.300 0.034 0.000 1.260 114 P CA -1.286 61.894 63.100 0.134 0.000 0.793 114 P CB -0.327 31.418 31.700 0.075 0.000 1.048 115 P HA 0.110 nan 4.420 nan 0.000 0.230 115 P C -0.796 175.832 177.300 -1.120 0.000 1.791 115 P CA 0.182 62.502 63.100 -1.300 0.000 1.020 115 P CB -0.296 29.898 31.700 -2.511 0.000 1.977 116 V N 2.697 122.377 119.914 -0.390 0.000 2.567 116 V HA 0.393 4.510 4.120 -0.005 0.000 0.298 116 V C -0.214 175.758 176.094 -0.204 0.000 1.047 116 V CA -0.730 61.399 62.300 -0.286 0.000 0.880 116 V CB 2.640 34.151 31.823 -0.518 0.000 1.009 116 V HN 0.107 nan 8.190 nan 0.000 0.429 117 V N 4.207 124.125 119.914 0.006 0.000 3.087 117 V HA 0.642 4.759 4.120 -0.005 0.000 0.306 117 V C -1.333 174.668 176.094 -0.156 0.000 1.187 117 V CA -0.530 61.688 62.300 -0.136 0.000 0.999 117 V CB 2.722 34.470 31.823 -0.124 0.000 1.049 117 V HN 0.889 nan 8.190 nan 0.000 0.431 118 N N 3.645 122.205 118.700 -0.233 0.000 2.573 118 N HA 0.464 5.201 4.740 -0.005 0.000 0.262 118 N C -1.498 173.864 175.510 -0.247 0.000 1.029 118 N CA -0.073 52.863 53.050 -0.190 0.000 0.882 118 N CB 1.764 40.147 38.487 -0.173 0.000 1.204 118 N HN 0.400 nan 8.380 nan 0.000 0.519 119 V N 2.355 122.098 119.914 -0.286 0.000 2.483 119 V HA 0.590 4.707 4.120 -0.005 0.000 0.295 119 V C 0.193 176.113 176.094 -0.291 0.000 1.035 119 V CA -0.342 61.691 62.300 -0.444 0.000 0.896 119 V CB 1.717 32.977 31.823 -0.939 0.000 0.986 119 V HN 0.578 nan 8.190 nan 0.000 0.447 120 T N 3.000 117.371 114.554 -0.305 0.000 2.971 120 T HA 0.417 4.764 4.350 -0.005 0.000 0.304 120 T C -1.116 173.507 174.700 -0.128 0.000 1.038 120 T CA -0.401 61.618 62.100 -0.135 0.000 1.007 120 T CB 1.016 69.853 68.868 -0.051 0.000 1.055 120 T HN 0.585 nan 8.240 nan 0.000 0.451 121 W N 2.669 123.983 121.300 0.023 0.000 2.438 121 W HA 0.692 5.348 4.660 -0.007 0.000 0.324 121 W C -0.692 175.861 176.519 0.057 0.000 1.119 121 W CA -0.860 56.514 57.345 0.048 0.000 1.221 121 W CB 0.886 30.391 29.460 0.075 0.000 1.253 121 W HN 0.341 nan 8.180 nan 0.000 0.555 122 L N 3.502 124.928 121.223 0.339 0.000 2.406 122 L HA 0.436 4.773 4.340 -0.005 0.000 0.272 122 L C -0.118 176.817 176.870 0.108 0.000 0.980 122 L CA -0.825 54.125 54.840 0.182 0.000 0.831 122 L CB 1.692 43.821 42.059 0.116 0.000 1.253 122 L HN 0.327 nan 8.230 nan 0.000 0.406 123 R N 3.313 123.817 120.500 0.007 0.000 2.229 123 R HA 0.302 4.639 4.340 -0.005 0.000 0.328 123 R C -0.093 176.105 176.300 -0.170 0.000 1.009 123 R CA -0.330 55.615 56.100 -0.257 0.000 0.864 123 R CB 0.442 30.641 30.300 -0.168 0.000 1.085 123 R HN 0.707 nan 8.270 nan 0.000 0.453 124 N N 2.979 121.554 118.700 -0.209 0.000 2.696 124 N HA -0.226 4.511 4.740 -0.005 0.000 0.249 124 N C 0.496 175.994 175.510 -0.019 0.000 1.090 124 N CA 1.545 54.546 53.050 -0.081 0.000 0.716 124 N CB -1.012 37.435 38.487 -0.067 0.000 1.020 124 N HN 1.070 nan 8.380 nan 0.000 0.548 125 G N -1.381 107.420 108.800 0.002 0.000 2.141 125 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.242 125 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.242 125 G C -0.178 174.738 174.900 0.026 0.000 0.982 125 G CA 0.613 45.728 45.100 0.026 0.000 0.662 125 G HN 0.516 nan 8.290 nan 0.000 0.527 126 K N 0.583 120.997 120.400 0.024 0.000 2.345 126 K HA 0.495 4.812 4.320 -0.005 0.000 0.255 126 K C -2.880 173.757 176.600 0.062 0.000 0.934 126 K CA -2.229 54.079 56.287 0.035 0.000 0.801 126 K CB 2.602 35.117 32.500 0.025 0.000 1.137 126 K HN -0.071 nan 8.250 nan 0.000 0.424 127 P HA -0.018 nan 4.420 nan 0.000 0.266 127 P C -0.830 176.538 177.300 0.112 0.000 1.195 127 P CA -0.145 63.014 63.100 0.098 0.000 0.768 127 P CB 0.590 32.334 31.700 0.074 0.000 0.838 128 V N 2.776 122.788 119.914 0.164 0.000 2.864 128 V HA 0.451 4.568 4.120 -0.005 0.000 0.314 128 V C 0.650 176.839 176.094 0.158 0.000 1.073 128 V CA -0.177 62.213 62.300 0.149 0.000 0.956 128 V CB 2.035 33.955 31.823 0.162 0.000 1.023 128 V HN 0.563 nan 8.190 nan 0.000 0.435 129 T N -0.737 113.883 114.554 0.110 0.000 3.073 129 T HA 0.024 4.371 4.350 -0.005 0.000 0.264 129 T C 0.736 175.477 174.700 0.069 0.000 0.893 129 T CA 0.538 62.700 62.100 0.103 0.000 0.863 129 T CB 0.312 69.230 68.868 0.083 0.000 1.247 129 T HN 0.835 nan 8.240 nan 0.000 0.546 130 T N 1.466 116.050 114.554 0.050 0.000 2.891 130 T HA 0.420 4.767 4.350 -0.005 0.000 0.258 130 T C 1.561 176.266 174.700 0.008 0.000 0.942 130 T CA 0.614 62.732 62.100 0.029 0.000 1.200 130 T CB -0.491 68.394 68.868 0.028 0.000 0.922 130 T HN 0.615 nan 8.240 nan 0.000 0.585 131 G N 2.075 110.882 108.800 0.011 0.000 2.157 131 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.248 131 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.248 131 G C 0.166 175.067 174.900 0.003 0.000 0.979 131 G CA -0.130 44.968 45.100 -0.004 0.000 0.650 131 G HN 1.844 nan 8.290 nan 0.000 0.529 132 V N -0.192 119.743 119.914 0.035 0.000 2.715 132 V HA 0.814 4.931 4.120 -0.005 0.000 0.299 132 V C 0.491 176.663 176.094 0.130 0.000 1.054 132 V CA 0.317 62.675 62.300 0.098 0.000 1.077 132 V CB 1.318 33.266 31.823 0.208 0.000 0.972 132 V HN 1.635 nan 8.190 nan 0.000 0.484 133 S N 2.718 118.530 115.700 0.187 0.000 2.732 133 S HA 0.905 5.372 4.470 -0.005 0.000 0.293 133 S C -0.788 173.904 174.600 0.152 0.000 1.159 133 S CA -0.221 58.063 58.200 0.140 0.000 0.847 133 S CB 2.374 65.631 63.200 0.095 0.000 1.169 133 S HN 1.423 nan 8.310 nan 0.000 0.501 134 E N -0.769 119.465 120.200 0.056 0.000 2.409 134 E HA 0.506 4.853 4.350 -0.005 0.000 0.280 134 E C -1.113 175.497 176.600 0.016 0.000 1.079 134 E CA -1.034 55.297 56.400 -0.114 0.000 0.840 134 E CB 0.999 30.238 29.700 -0.767 0.000 1.309 134 E HN 0.812 nan 8.360 nan 0.000 0.447 135 T N -1.580 113.014 114.554 0.068 0.000 2.923 135 T HA 0.682 5.029 4.350 -0.005 0.000 0.281 135 T C 0.748 175.401 174.700 -0.078 0.000 0.995 135 T CA -0.111 62.044 62.100 0.092 0.000 0.985 135 T CB 1.169 70.190 68.868 0.255 0.000 1.114 135 T HN 0.778 nan 8.240 nan 0.000 0.548 136 V N -1.646 118.192 119.914 -0.125 0.000 3.513 136 V HA 0.641 4.758 4.120 -0.005 0.000 0.297 136 V C -0.081 175.925 176.094 -0.147 0.000 1.058 136 V CA -1.407 60.729 62.300 -0.272 0.000 1.003 136 V CB -0.321 31.295 31.823 -0.344 0.000 1.236 136 V HN 0.772 nan 8.190 nan 0.000 0.436 137 F N 1.508 121.513 119.950 0.092 0.000 2.504 137 F HA 0.473 4.996 4.527 -0.007 0.000 0.369 137 F C 0.428 176.361 175.800 0.223 0.000 1.082 137 F CA -0.077 58.013 58.000 0.150 0.000 1.216 137 F CB -0.046 38.929 39.000 -0.040 0.000 1.108 137 F HN 0.232 nan 8.300 nan 0.000 0.554 138 L N 5.870 127.358 121.223 0.441 0.000 2.343 138 L HA 0.461 4.798 4.340 -0.005 0.000 0.275 138 L C -2.147 174.956 176.870 0.389 0.000 1.056 138 L CA -2.203 52.857 54.840 0.367 0.000 0.804 138 L CB 1.421 43.691 42.059 0.352 0.000 1.203 138 L HN 0.341 nan 8.230 nan 0.000 0.440 139 P HA 0.292 nan 4.420 nan 0.000 0.278 139 P C -1.129 176.179 177.300 0.012 0.000 1.238 139 P CA -0.443 62.726 63.100 0.115 0.000 0.794 139 P CB 1.308 33.059 31.700 0.084 0.000 0.955 140 R N 1.097 121.524 120.500 -0.122 0.000 2.854 140 R HA 0.242 4.579 4.340 -0.005 0.000 0.271 140 R C 1.296 177.507 176.300 -0.148 0.000 0.996 140 R CA -0.745 55.284 56.100 -0.118 0.000 0.961 140 R CB 1.125 31.319 30.300 -0.178 0.000 1.182 140 R HN 0.397 nan 8.270 nan 0.000 0.479 141 E N 1.177 121.291 120.200 -0.144 0.000 2.268 141 E HA -0.145 4.203 4.350 -0.005 0.000 0.195 141 E C 0.335 176.670 176.600 -0.441 0.000 0.995 141 E CA 1.300 57.581 56.400 -0.199 0.000 0.836 141 E CB 0.067 29.683 29.700 -0.139 0.000 0.763 141 E HN 0.567 nan 8.360 nan 0.000 0.491 142 D N -1.826 118.339 120.400 -0.392 0.000 2.319 142 D HA -0.042 4.595 4.640 -0.005 0.000 0.230 142 D C -0.219 175.780 176.300 -0.503 0.000 1.094 142 D CA -0.088 53.632 54.000 -0.467 0.000 0.856 142 D CB -0.710 39.932 40.800 -0.264 0.000 0.915 142 D HN 0.236 nan 8.370 nan 0.000 0.517 143 H N -1.808 117.106 119.070 -0.259 0.000 3.047 143 H HA -0.161 4.395 4.556 -0.001 0.000 0.263 143 H C -0.054 174.899 175.328 -0.625 0.000 1.168 143 H CA 0.229 56.048 56.048 -0.381 0.000 1.152 143 H CB -1.794 27.814 29.762 -0.257 0.000 1.278 143 H HN 0.292 nan 8.280 nan 0.000 0.339 144 L N -0.363 120.552 121.223 -0.514 0.000 2.544 144 L HA 0.580 4.917 4.340 -0.005 0.000 0.256 144 L C 0.415 176.738 176.870 -0.911 0.000 1.097 144 L CA -0.760 53.705 54.840 -0.625 0.000 0.812 144 L CB 0.500 42.348 42.059 -0.352 0.000 1.440 144 L HN -0.071 nan 8.230 nan 0.000 0.496 145 F N -0.891 118.725 119.950 -0.556 0.000 2.598 145 F HA 0.604 5.129 4.527 -0.002 0.000 0.327 145 F C 0.034 175.514 175.800 -0.533 0.000 1.057 145 F CA -0.738 56.934 58.000 -0.546 0.000 0.957 145 F CB 1.601 40.209 39.000 -0.653 0.000 1.278 145 F HN 0.171 nan 8.300 nan 0.000 0.484 146 R N 0.755 121.321 120.500 0.110 0.000 2.873 146 R HA 0.766 5.103 4.340 -0.005 0.000 0.264 146 R C -1.296 175.217 176.300 0.355 0.000 1.026 146 R CA -1.215 55.005 56.100 0.200 0.000 1.002 146 R CB 2.462 32.964 30.300 0.338 0.000 1.174 146 R HN 0.622 nan 8.270 nan 0.000 0.488 147 K N 1.379 121.918 120.400 0.231 0.000 2.578 147 K HA 0.368 4.685 4.320 -0.005 0.000 0.269 147 K C -1.879 174.757 176.600 0.060 0.000 0.941 147 K CA -0.537 55.880 56.287 0.217 0.000 0.847 147 K CB 1.232 33.845 32.500 0.188 0.000 1.397 147 K HN 0.301 nan 8.250 nan 0.000 0.422 148 F N 1.530 121.604 119.950 0.207 0.000 2.551 148 F HA 0.469 4.989 4.527 -0.011 0.000 0.316 148 F C -0.313 175.468 175.800 -0.032 0.000 1.089 148 F CA -0.543 57.497 58.000 0.066 0.000 0.915 148 F CB 1.874 40.852 39.000 -0.037 0.000 1.186 148 F HN 0.476 nan 8.300 nan 0.000 0.456 149 H N 0.874 119.829 119.070 -0.192 0.000 2.768 149 H HA 0.617 5.170 4.556 -0.006 0.000 0.371 149 H C -1.537 173.769 175.328 -0.036 0.000 1.151 149 H CA -1.137 54.894 56.048 -0.030 0.000 1.165 149 H CB 1.690 31.427 29.762 -0.042 0.000 1.722 149 H HN 0.433 nan 8.280 nan 0.000 0.543 150 Y N 1.300 121.927 120.300 0.545 0.000 2.512 150 Y HA 0.485 5.031 4.550 -0.007 0.000 0.348 150 Y C -1.078 174.777 175.900 -0.074 0.000 0.990 150 Y CA -1.120 57.144 58.100 0.274 0.000 1.033 150 Y CB 1.956 40.479 38.460 0.105 0.000 1.259 150 Y HN 0.404 nan 8.280 nan 0.000 0.461 151 L N 5.874 126.874 121.223 -0.371 0.000 2.518 151 L HA 0.618 4.955 4.340 -0.005 0.000 0.262 151 L C -2.987 173.657 176.870 -0.376 0.000 0.982 151 L CA -2.336 52.102 54.840 -0.671 0.000 0.873 151 L CB 1.627 42.721 42.059 -1.610 0.000 1.198 151 L HN 0.263 nan 8.230 nan 0.000 0.427 152 P HA 0.316 nan 4.420 nan 0.000 0.271 152 P C -1.217 176.085 177.300 0.003 0.000 1.216 152 P CA 0.185 63.251 63.100 -0.057 0.000 0.776 152 P CB 0.717 32.379 31.700 -0.065 0.000 0.881 153 F N 1.500 121.274 119.950 -0.292 0.000 2.711 153 F HA 0.633 5.156 4.527 -0.006 0.000 0.313 153 F C -2.311 173.384 175.800 -0.174 0.000 1.141 153 F CA -1.936 55.905 58.000 -0.266 0.000 0.941 153 F CB 0.631 39.317 39.000 -0.523 0.000 1.349 153 F HN 0.064 nan 8.300 nan 0.000 0.464 154 L N 3.503 124.536 121.223 -0.318 0.000 2.301 154 L HA 0.633 4.970 4.340 -0.005 0.000 0.278 154 L C -2.542 174.170 176.870 -0.262 0.000 1.022 154 L CA -2.119 52.499 54.840 -0.369 0.000 0.854 154 L CB 0.971 42.948 42.059 -0.136 0.000 1.226 154 L HN 0.397 nan 8.230 nan 0.000 0.429 155 P HA 0.018 nan 4.420 nan 0.000 0.257 155 P C -0.860 176.451 177.300 0.018 0.000 1.162 155 P CA 0.541 63.636 63.100 -0.009 0.000 0.762 155 P CB 0.523 32.198 31.700 -0.042 0.000 0.753 156 S N 1.489 117.298 115.700 0.181 0.000 2.588 156 S HA 0.476 4.943 4.470 -0.005 0.000 0.275 156 S C 1.069 175.705 174.600 0.059 0.000 1.130 156 S CA -0.173 58.050 58.200 0.039 0.000 0.855 156 S CB 0.912 64.178 63.200 0.109 0.000 1.116 156 S HN 0.429 nan 8.310 nan 0.000 0.472 157 T N 0.150 114.687 114.554 -0.028 0.000 3.054 157 T HA 0.163 4.510 4.350 -0.005 0.000 0.259 157 T C 0.632 175.391 174.700 0.100 0.000 1.092 157 T CA 0.323 62.463 62.100 0.066 0.000 1.121 157 T CB -0.190 68.695 68.868 0.029 0.000 0.912 157 T HN 0.628 nan 8.240 nan 0.000 0.489 158 E N 1.820 122.065 120.200 0.075 0.000 2.445 158 E HA 0.194 4.541 4.350 -0.005 0.000 0.189 158 E C -0.442 176.203 176.600 0.075 0.000 1.069 158 E CA 0.120 56.559 56.400 0.065 0.000 0.871 158 E CB 0.065 29.790 29.700 0.041 0.000 0.991 158 E HN 0.606 nan 8.360 nan 0.000 0.481 159 D N 0.374 120.851 120.400 0.127 0.000 2.547 159 D HA 0.375 5.012 4.640 -0.005 0.000 0.231 159 D C -0.451 175.922 176.300 0.122 0.000 1.099 159 D CA -0.698 53.355 54.000 0.089 0.000 0.901 159 D CB 2.871 43.745 40.800 0.124 0.000 1.478 159 D HN -0.122 nan 8.370 nan 0.000 0.471 160 V N -1.339 118.542 119.914 -0.054 0.000 2.760 160 V HA 0.691 4.808 4.120 -0.005 0.000 0.309 160 V C -1.583 174.369 176.094 -0.237 0.000 1.077 160 V CA -0.698 61.600 62.300 -0.005 0.000 0.910 160 V CB 1.348 33.242 31.823 0.118 0.000 1.008 160 V HN 0.446 nan 8.190 nan 0.000 0.424 161 Y N 0.968 121.290 120.300 0.036 0.000 2.562 161 Y HA 0.824 5.372 4.550 -0.004 0.000 0.343 161 Y C -0.110 175.817 175.900 0.045 0.000 1.025 161 Y CA -0.714 57.426 58.100 0.065 0.000 1.082 161 Y CB 2.262 40.736 38.460 0.023 0.000 1.264 161 Y HN 0.720 nan 8.280 nan 0.000 0.478 162 D N 0.577 121.164 120.400 0.312 0.000 2.947 162 D HA 0.208 4.845 4.640 -0.005 0.000 0.224 162 D C -1.629 174.791 176.300 0.200 0.000 1.230 162 D CA -0.276 53.865 54.000 0.237 0.000 0.871 162 D CB 2.604 43.523 40.800 0.198 0.000 1.671 162 D HN 0.555 nan 8.370 nan 0.000 0.507 163 c N 3.346 121.960 118.600 0.023 0.000 2.251 163 c HA 0.501 5.068 4.570 -0.005 0.000 0.323 163 c C 0.206 174.143 174.090 -0.254 0.000 1.241 163 c CA -0.601 55.533 56.329 -0.324 0.000 1.601 163 c CB -0.363 41.773 42.510 -0.623 0.000 2.251 163 c HN 0.561 nan 8.230 nan 0.000 0.488 164 R N 4.902 125.252 120.500 -0.249 0.000 2.265 164 R HA 0.690 5.027 4.340 -0.005 0.000 0.319 164 R C -1.396 174.736 176.300 -0.279 0.000 1.006 164 R CA -0.255 55.727 56.100 -0.196 0.000 0.880 164 R CB 0.907 31.135 30.300 -0.120 0.000 1.077 164 R HN 0.638 nan 8.270 nan 0.000 0.454 165 V N 4.520 124.277 119.914 -0.262 0.000 2.448 165 V HA 0.315 4.432 4.120 -0.005 0.000 0.295 165 V C -0.562 175.392 176.094 -0.232 0.000 1.025 165 V CA -0.757 61.358 62.300 -0.307 0.000 0.859 165 V CB 1.716 33.320 31.823 -0.365 0.000 0.988 165 V HN 0.842 nan 8.190 nan 0.000 0.431 166 E N 3.869 123.930 120.200 -0.231 0.000 2.183 166 E HA 0.605 4.952 4.350 -0.005 0.000 0.271 166 E C -1.007 175.454 176.600 -0.232 0.000 0.919 166 E CA -0.608 55.675 56.400 -0.194 0.000 0.781 166 E CB 1.980 31.572 29.700 -0.181 0.000 1.140 166 E HN 0.692 nan 8.360 nan 0.000 0.402 167 H N 2.475 121.357 119.070 -0.313 0.000 3.085 167 H HA 0.036 4.590 4.556 -0.003 0.000 0.356 167 H C -0.226 174.977 175.328 -0.207 0.000 1.178 167 H CA -0.650 55.172 56.048 -0.377 0.000 1.214 167 H CB 0.807 30.386 29.762 -0.305 0.000 1.881 167 H HN 0.700 nan 8.280 nan 0.000 0.538 168 W N 2.473 123.585 121.300 -0.313 0.000 2.364 168 W HA -0.061 4.596 4.660 -0.005 0.000 0.281 168 W C 1.702 178.253 176.519 0.053 0.000 1.219 168 W CA 1.447 58.723 57.345 -0.116 0.000 1.220 168 W CB -0.889 28.464 29.460 -0.178 0.000 1.127 168 W HN 0.743 nan 8.180 nan 0.000 0.556 169 G N -0.248 108.826 108.800 0.457 0.000 3.262 169 G HA2 0.258 4.216 3.960 -0.005 0.000 0.228 169 G HA3 0.258 4.216 3.960 -0.005 0.000 0.228 169 G C -0.334 174.661 174.900 0.157 0.000 1.197 169 G CA -0.083 45.188 45.100 0.284 0.000 0.819 169 G HN -0.101 nan 8.290 nan 0.000 0.531 170 L N 0.421 121.728 121.223 0.140 0.000 2.365 170 L HA 0.446 4.783 4.340 -0.005 0.000 0.273 170 L C 0.460 177.360 176.870 0.051 0.000 1.000 170 L CA -0.695 54.179 54.840 0.056 0.000 0.819 170 L CB 1.867 43.937 42.059 0.018 0.000 1.284 170 L HN 0.003 nan 8.230 nan 0.000 0.418 171 D N 1.439 121.856 120.400 0.028 0.000 2.091 171 D HA -0.064 4.573 4.640 -0.005 0.000 0.199 171 D C 0.138 176.447 176.300 0.015 0.000 0.980 171 D CA 1.076 55.090 54.000 0.024 0.000 0.831 171 D CB 0.510 41.317 40.800 0.013 0.000 0.987 171 D HN 0.707 nan 8.370 nan 0.000 0.460 172 E N 0.900 121.100 120.200 0.000 0.000 2.320 172 E HA 0.536 4.883 4.350 -0.005 0.000 0.264 172 E C -2.869 173.715 176.600 -0.026 0.000 0.923 172 E CA -2.201 54.193 56.400 -0.010 0.000 0.796 172 E CB 1.779 31.472 29.700 -0.013 0.000 1.262 172 E HN -0.262 nan 8.360 nan 0.000 0.428 173 P HA -0.002 nan 4.420 nan 0.000 0.270 173 P C -1.023 176.237 177.300 -0.067 0.000 1.223 173 P CA -0.435 62.626 63.100 -0.064 0.000 0.785 173 P CB 0.323 31.982 31.700 -0.068 0.000 0.923 174 L N 3.578 124.744 121.223 -0.094 0.000 2.264 174 L HA 0.317 4.654 4.340 -0.005 0.000 0.287 174 L C -1.088 175.725 176.870 -0.095 0.000 1.039 174 L CA -0.023 54.762 54.840 -0.092 0.000 0.829 174 L CB -0.435 41.552 42.059 -0.119 0.000 1.211 174 L HN 0.239 nan 8.230 nan 0.000 0.427 175 L N 5.923 127.113 121.223 -0.055 0.000 2.255 175 L HA 0.415 4.753 4.340 -0.005 0.000 0.289 175 L C -0.149 176.725 176.870 0.007 0.000 1.046 175 L CA -0.582 54.241 54.840 -0.028 0.000 0.816 175 L CB 0.679 42.740 42.059 0.004 0.000 1.197 175 L HN 0.480 nan 8.230 nan 0.000 0.427 176 K N 2.777 123.179 120.400 0.004 0.000 2.240 176 K HA 0.302 4.619 4.320 -0.005 0.000 0.271 176 K C -0.693 176.001 176.600 0.156 0.000 1.018 176 K CA -0.663 55.659 56.287 0.058 0.000 0.874 176 K CB 1.304 33.809 32.500 0.009 0.000 1.098 176 K HN 0.396 nan 8.250 nan 0.000 0.458 177 H N 0.913 120.036 119.070 0.088 0.000 2.505 177 H HA 0.421 4.974 4.556 -0.005 0.000 0.351 177 H C -1.263 174.204 175.328 0.231 0.000 1.151 177 H CA 0.036 56.169 56.048 0.140 0.000 1.339 177 H CB 0.813 30.617 29.762 0.070 0.000 1.483 177 H HN 0.625 nan 8.280 nan 0.000 0.558 178 W N 4.586 125.610 121.300 -0.461 0.000 3.405 178 W HA 0.310 4.965 4.660 -0.007 0.000 0.329 178 W C -1.759 174.610 176.519 -0.249 0.000 1.142 178 W CA -0.468 56.751 57.345 -0.210 0.000 1.235 178 W CB 1.092 30.501 29.460 -0.084 0.000 1.341 178 W HN 0.761 nan 8.180 nan 0.000 0.481 179 E N 4.808 124.440 120.200 -0.946 0.000 2.366 179 E HA 0.355 4.702 4.350 -0.005 0.000 0.278 179 E C -1.701 174.214 176.600 -1.142 0.000 0.923 179 E CA -1.184 54.807 56.400 -0.681 0.000 0.761 179 E CB 1.980 31.586 29.700 -0.156 0.000 1.231 179 E HN 0.334 nan 8.360 nan 0.000 0.443 180 F N 2.674 122.195 119.950 -0.716 0.000 2.571 180 F HA 0.104 4.629 4.527 -0.005 0.000 0.384 180 F C 0.001 175.664 175.800 -0.229 0.000 1.058 180 F CA 0.197 57.980 58.000 -0.362 0.000 1.200 180 F CB 0.571 39.611 39.000 0.066 0.000 1.077 180 F HN 0.578 nan 8.300 nan 0.000 0.558 181 D N 6.332 126.214 120.400 -0.864 0.000 2.428 181 D HA 0.478 5.115 4.640 -0.005 0.000 0.221 181 D C -0.529 175.318 176.300 -0.754 0.000 1.123 181 D CA -0.325 53.314 54.000 -0.602 0.000 0.869 181 D CB 0.808 41.361 40.800 -0.411 0.000 1.032 181 D HN 0.665 nan 8.370 nan 0.000 0.506 182 A N 0.000 122.580 122.820 -0.399 0.000 2.254 182 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 182 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 182 A CB 0.000 19.165 19.000 0.274 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486