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 2dym_1_C DATA FIRST_RESID -1 DATA SEQUENCE AHMNDIKQLL WNGELNVLVS IDPSFLMKGS XXEIAVLRIR VPRETYLVNY DATA SEQUENCE MPLIWNKIXX XXXXXXXXXS EKYFWFEHNK TPIPWNYPVG VLFDCLAXXX DATA SEQUENCE XXXXXSFENQ VKDVLTFLRI HLVMGDSLPP TIIPIASSKT QAEKFWFHQW DATA SEQUENCE KQVCFILNGS SKAIMSLSVN EARKFWGSVI TRNFQDFIEI SNKISSSRPR DATA SEQUENCE HIPLIIQTSR XXXXFRISQP TISMTGVNPT LKDIEGDIXX XXXXXXXXDV DATA SEQUENCE MVICQGIEIP WHMLLYDLYS KLRSFDGFLY ITLVPI 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.550 177.584 -0.057 0.000 1.274 -1 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 -1 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 0 H N -0.233 118.859 119.070 0.035 0.000 2.352 0 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 0 H C 2.024 177.377 175.328 0.042 0.000 1.097 0 H CA 2.171 58.240 56.048 0.034 0.000 1.311 0 H CB -0.082 29.698 29.762 0.030 0.000 1.377 0 H HN 0.663 nan 8.280 nan 0.000 0.504 1 M N 0.417 120.116 119.600 0.166 0.000 2.117 1 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 1 M C 2.242 178.621 176.300 0.132 0.000 1.065 1 M CA 1.389 56.763 55.300 0.122 0.000 1.114 1 M CB -0.029 32.626 32.600 0.092 0.000 1.361 1 M HN 0.109 nan 8.290 nan 0.000 0.408 2 N N 0.439 119.214 118.700 0.126 0.000 2.120 2 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 2 N C 0.918 176.514 175.510 0.144 0.000 1.024 2 N CA 1.994 55.148 53.050 0.173 0.000 0.852 2 N CB -0.233 38.336 38.487 0.136 0.000 1.003 2 N HN 0.380 nan 8.380 nan 0.000 0.424 3 D N 0.794 121.245 120.400 0.084 0.000 2.097 3 D HA -0.048 4.592 4.640 -0.000 0.000 0.195 3 D C 2.085 178.414 176.300 0.049 0.000 0.989 3 D CA 0.760 54.786 54.000 0.044 0.000 0.827 3 D CB -0.209 40.622 40.800 0.052 0.000 0.966 3 D HN 0.352 nan 8.370 nan 0.000 0.456 4 I N 0.578 121.200 120.570 0.086 0.000 2.179 4 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 4 I C 2.156 178.330 176.117 0.096 0.000 1.088 4 I CA 1.185 62.531 61.300 0.078 0.000 1.357 4 I CB -0.174 37.874 38.000 0.080 0.000 1.051 4 I HN -0.038 nan 8.210 nan 0.000 0.409 5 K N 0.057 120.554 120.400 0.162 0.000 2.148 5 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 5 K C 2.231 178.953 176.600 0.204 0.000 1.050 5 K CA 0.899 57.351 56.287 0.274 0.000 0.942 5 K CB -0.076 32.671 32.500 0.412 0.000 0.724 5 K HN 0.286 nan 8.250 nan 0.000 0.446 6 Q N 0.443 120.198 119.800 -0.075 0.000 2.079 6 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 6 Q C 2.077 177.965 176.000 -0.186 0.000 0.974 6 Q CA 0.985 56.482 55.803 -0.511 0.000 0.840 6 Q CB -0.018 28.422 28.738 -0.496 0.000 0.898 6 Q HN 0.187 nan 8.270 nan 0.000 0.430 7 L N 0.578 121.756 121.223 -0.075 0.000 2.046 7 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 7 L C 2.309 179.167 176.870 -0.020 0.000 1.077 7 L CA 1.423 56.235 54.840 -0.047 0.000 0.747 7 L CB -1.117 40.929 42.059 -0.021 0.000 0.896 7 L HN 0.199 nan 8.230 nan 0.000 0.432 8 L N -2.629 118.619 121.223 0.041 0.000 2.056 8 L HA -0.272 4.068 4.340 -0.000 0.000 0.207 8 L C 2.479 179.389 176.870 0.066 0.000 1.078 8 L CA 1.278 56.156 54.840 0.064 0.000 0.749 8 L CB -0.691 41.450 42.059 0.136 0.000 0.901 8 L HN 0.476 nan 8.230 nan 0.000 0.433 9 W N 1.701 122.940 121.300 -0.101 0.000 2.363 9 W HA -0.179 4.481 4.660 -0.000 0.000 0.296 9 W C 1.725 178.136 176.519 -0.181 0.000 1.212 9 W CA 1.513 58.779 57.345 -0.132 0.000 1.260 9 W CB -0.124 29.284 29.460 -0.085 0.000 1.131 9 W HN 0.302 nan 8.180 nan 0.000 0.530 10 N N -0.280 118.378 118.700 -0.069 0.000 2.467 10 N HA 0.011 4.751 4.740 -0.000 0.000 0.184 10 N C 0.988 176.381 175.510 -0.195 0.000 1.106 10 N CA -0.097 52.862 53.050 -0.152 0.000 0.892 10 N CB -0.208 38.214 38.487 -0.109 0.000 0.969 10 N HN -0.090 nan 8.380 nan 0.000 0.454 11 G N 1.161 109.846 108.800 -0.192 0.000 2.321 11 G HA2 0.023 3.983 3.960 -0.000 0.000 0.237 11 G HA3 0.023 3.983 3.960 -0.000 0.000 0.237 11 G C -0.417 174.321 174.900 -0.271 0.000 1.282 11 G CA 0.180 45.156 45.100 -0.206 0.000 0.886 11 G HN 0.221 nan 8.290 nan 0.000 0.528 12 E N 0.978 121.016 120.200 -0.269 0.000 2.352 12 E HA 0.491 4.841 4.350 -0.000 0.000 0.280 12 E C -1.034 175.375 176.600 -0.318 0.000 0.930 12 E CA -0.702 55.519 56.400 -0.300 0.000 0.765 12 E CB 1.646 31.190 29.700 -0.260 0.000 1.219 12 E HN 0.404 nan 8.360 nan 0.000 0.434 13 L N 2.430 123.442 121.223 -0.353 0.000 2.341 13 L HA 0.534 4.874 4.340 -0.000 0.000 0.267 13 L C -0.383 176.322 176.870 -0.276 0.000 1.009 13 L CA -1.247 53.366 54.840 -0.379 0.000 0.819 13 L CB 1.839 43.589 42.059 -0.515 0.000 1.323 13 L HN 0.435 nan 8.230 nan 0.000 0.425 14 N N 1.396 119.977 118.700 -0.199 0.000 2.458 14 N HA 0.367 5.107 4.740 -0.000 0.000 0.270 14 N C -0.946 174.539 175.510 -0.041 0.000 1.102 14 N CA -0.138 52.851 53.050 -0.101 0.000 0.967 14 N CB 1.981 40.449 38.487 -0.032 0.000 1.078 14 N HN 0.164 nan 8.380 nan 0.000 0.471 15 V N 2.771 122.649 119.914 -0.059 0.000 2.531 15 V HA 0.308 4.428 4.120 -0.000 0.000 0.301 15 V C -0.348 175.754 176.094 0.012 0.000 1.034 15 V CA -0.897 61.388 62.300 -0.024 0.000 0.865 15 V CB 2.029 33.769 31.823 -0.139 0.000 0.995 15 V HN 0.412 nan 8.190 nan 0.000 0.424 16 L N 6.591 127.881 121.223 0.110 0.000 2.262 16 L HA 0.624 4.963 4.340 -0.000 0.000 0.288 16 L C -0.438 176.434 176.870 0.004 0.000 1.035 16 L CA 0.139 55.020 54.840 0.069 0.000 0.820 16 L CB 1.382 43.553 42.059 0.185 0.000 1.204 16 L HN 0.475 nan 8.230 nan 0.000 0.424 17 V N 4.735 124.619 119.914 -0.049 0.000 2.370 17 V HA 0.679 4.799 4.120 -0.000 0.000 0.283 17 V C 0.732 176.748 176.094 -0.131 0.000 1.023 17 V CA -0.150 62.108 62.300 -0.070 0.000 0.857 17 V CB 0.867 32.661 31.823 -0.049 0.000 0.985 17 V HN 0.960 nan 8.190 nan 0.000 0.443 18 S N 5.786 121.337 115.700 -0.248 0.000 2.457 18 S HA 0.751 5.221 4.470 -0.000 0.000 0.289 18 S C -0.290 174.205 174.600 -0.176 0.000 1.163 18 S CA -0.643 57.372 58.200 -0.308 0.000 1.078 18 S CB 0.394 63.133 63.200 -0.768 0.000 0.987 18 S HN 0.475 nan 8.310 nan 0.000 0.482 19 I N 2.688 123.198 120.570 -0.100 0.000 2.396 19 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 19 I C 0.232 176.389 176.117 0.066 0.000 0.999 19 I CA -0.637 60.615 61.300 -0.079 0.000 1.310 19 I CB 1.235 39.170 38.000 -0.109 0.000 1.404 19 I HN 0.645 nan 8.210 nan 0.000 0.496 20 D N 8.776 129.282 120.400 0.176 0.000 2.425 20 D HA 0.098 4.738 4.640 -0.000 0.000 0.247 20 D C -1.254 175.224 176.300 0.296 0.000 1.147 20 D CA -1.126 53.034 54.000 0.267 0.000 0.879 20 D CB 1.173 42.175 40.800 0.337 0.000 1.179 20 D HN 0.295 nan 8.370 nan 0.000 0.456 21 P HA -0.171 nan 4.420 nan 0.000 0.218 21 P C 0.956 178.327 177.300 0.119 0.000 1.146 21 P CA 0.836 64.013 63.100 0.128 0.000 0.813 21 P CB 0.176 31.923 31.700 0.078 0.000 0.778 22 S N -0.730 115.015 115.700 0.075 0.000 2.440 22 S HA -0.117 4.353 4.470 -0.000 0.000 0.240 22 S C 1.489 176.034 174.600 -0.093 0.000 1.014 22 S CA 1.128 59.295 58.200 -0.055 0.000 0.980 22 S CB -1.017 62.077 63.200 -0.178 0.000 0.775 22 S HN 0.175 nan 8.310 nan 0.000 0.499 23 F N 1.076 121.060 119.950 0.056 0.000 2.416 23 F HA 0.258 4.785 4.527 -0.000 0.000 0.296 23 F C 1.061 176.891 175.800 0.051 0.000 1.099 23 F CA 0.219 58.264 58.000 0.076 0.000 1.427 23 F CB -0.168 38.902 39.000 0.117 0.000 1.079 23 F HN 0.074 nan 8.300 nan 0.000 0.536 24 L N -1.128 120.222 121.223 0.211 0.000 2.492 24 L HA 0.428 4.768 4.340 -0.000 0.000 0.263 24 L C 0.223 177.136 176.870 0.072 0.000 1.062 24 L CA -1.164 53.752 54.840 0.127 0.000 0.817 24 L CB 0.468 42.592 42.059 0.109 0.000 1.441 24 L HN -0.163 nan 8.230 nan 0.000 0.493 25 M N 0.208 119.840 119.600 0.053 0.000 2.267 25 M HA 0.182 4.661 4.480 -0.000 0.000 0.303 25 M C 1.146 177.463 176.300 0.030 0.000 1.164 25 M CA -0.164 55.156 55.300 0.033 0.000 1.060 25 M CB 0.900 33.515 32.600 0.026 0.000 1.455 25 M HN 0.677 nan 8.290 nan 0.000 0.483 26 K N 0.692 121.105 120.400 0.020 0.000 2.687 26 K HA 0.150 4.469 4.320 -0.000 0.000 0.197 26 K C 0.780 177.391 176.600 0.018 0.000 1.018 26 K CA 1.070 57.368 56.287 0.018 0.000 1.035 26 K CB -1.462 31.045 32.500 0.012 0.000 0.834 26 K HN 0.956 nan 8.250 nan 0.000 0.496 27 G N -1.825 106.988 108.800 0.021 0.000 5.413 27 G HA2 0.453 4.413 3.960 -0.000 0.000 0.206 27 G HA3 0.453 4.413 3.960 -0.000 0.000 0.206 27 G C 0.394 175.306 174.900 0.020 0.000 0.794 27 G CA 0.422 45.533 45.100 0.019 0.000 0.751 27 G HN 0.834 nan 8.290 nan 0.000 0.334 32 I N 0.315 120.881 120.570 -0.007 0.000 3.939 32 I HA 0.434 4.604 4.170 -0.000 0.000 0.313 32 I C 2.593 178.706 176.117 -0.006 0.000 1.274 32 I CA 1.476 62.775 61.300 -0.002 0.000 1.301 32 I CB 0.355 38.364 38.000 0.015 0.000 1.105 32 I HN 0.430 nan 8.210 nan 0.000 0.427 33 A N 0.594 123.411 122.820 -0.005 0.000 1.997 33 A HA 0.194 4.514 4.320 -0.000 0.000 0.212 33 A C 1.036 178.598 177.584 -0.036 0.000 1.178 33 A CA 0.560 52.593 52.037 -0.006 0.000 0.698 33 A CB 0.142 19.149 19.000 0.011 0.000 0.842 33 A HN 0.097 nan 8.150 nan 0.000 0.458 34 V N 2.002 121.892 119.914 -0.039 0.000 2.357 34 V HA 0.356 4.476 4.120 -0.000 0.000 0.281 34 V C -0.745 175.315 176.094 -0.057 0.000 1.015 34 V CA -0.332 61.934 62.300 -0.057 0.000 0.827 34 V CB 1.088 32.883 31.823 -0.047 0.000 1.018 34 V HN 0.368 nan 8.190 nan 0.000 0.432 35 L N 5.166 126.349 121.223 -0.067 0.000 2.325 35 L HA 0.662 5.002 4.340 -0.000 0.000 0.279 35 L C 0.205 177.036 176.870 -0.064 0.000 1.054 35 L CA -0.654 54.148 54.840 -0.063 0.000 0.804 35 L CB 1.377 43.394 42.059 -0.070 0.000 1.200 35 L HN 0.501 nan 8.230 nan 0.000 0.436 36 R N 4.612 125.073 120.500 -0.065 0.000 2.388 36 R HA 0.635 4.975 4.340 -0.000 0.000 0.314 36 R C -0.825 175.430 176.300 -0.075 0.000 0.959 36 R CA -0.421 55.636 56.100 -0.072 0.000 0.851 36 R CB 1.663 31.914 30.300 -0.082 0.000 1.168 36 R HN 0.618 nan 8.270 nan 0.000 0.472 37 I N -1.927 118.591 120.570 -0.087 0.000 3.042 37 I HA 0.615 4.785 4.170 -0.000 0.000 0.310 37 I C -0.687 175.343 176.117 -0.145 0.000 1.117 37 I CA -1.448 59.791 61.300 -0.103 0.000 1.003 37 I CB 2.301 40.242 38.000 -0.098 0.000 1.228 37 I HN 0.249 nan 8.210 nan 0.000 0.443 38 R N 2.925 123.329 120.500 -0.160 0.000 2.255 38 R HA 0.661 5.001 4.340 -0.000 0.000 0.326 38 R C -1.264 174.836 176.300 -0.332 0.000 0.986 38 R CA -0.745 55.229 56.100 -0.210 0.000 0.847 38 R CB 1.749 31.950 30.300 -0.165 0.000 1.111 38 R HN 0.571 nan 8.270 nan 0.000 0.452 39 V N 5.794 125.452 119.914 -0.426 0.000 2.531 39 V HA 0.354 4.474 4.120 -0.000 0.000 0.301 39 V C -2.045 173.729 176.094 -0.533 0.000 1.034 39 V CA -2.084 59.816 62.300 -0.668 0.000 0.865 39 V CB 2.325 33.721 31.823 -0.711 0.000 0.995 39 V HN 0.601 nan 8.190 nan 0.000 0.424 40 P HA 0.245 nan 4.420 nan 0.000 0.272 40 P C 0.362 177.392 177.300 -0.450 0.000 1.223 40 P CA -0.184 62.634 63.100 -0.470 0.000 0.784 40 P CB 1.266 32.655 31.700 -0.519 0.000 0.923 41 R N 0.758 121.028 120.500 -0.383 0.000 2.092 41 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 41 R C 0.728 176.841 176.300 -0.312 0.000 1.119 41 R CA 1.078 57.002 56.100 -0.294 0.000 0.970 41 R CB 0.010 30.184 30.300 -0.211 0.000 0.864 41 R HN 0.551 nan 8.270 nan 0.000 0.440 42 E N 1.212 121.134 120.200 -0.463 0.000 2.122 42 E HA 0.099 4.449 4.350 -0.000 0.000 0.288 42 E C -0.463 175.335 176.600 -1.338 0.000 1.260 42 E CA 0.176 56.188 56.400 -0.648 0.000 1.344 42 E CB 0.906 30.290 29.700 -0.527 0.000 1.337 42 E HN 0.067 nan 8.360 nan 0.000 0.484 43 T N -0.072 113.770 114.554 -1.186 0.000 2.663 43 T HA 0.350 4.700 4.350 -0.000 0.000 0.305 43 T C -1.828 172.641 174.700 -0.386 0.000 1.660 43 T CA -0.591 60.800 62.100 -1.181 0.000 0.976 43 T CB 0.393 68.881 68.868 -0.634 0.000 1.705 43 T HN 0.080 nan 8.240 nan 0.000 0.494 44 Y N 1.490 121.857 120.300 0.111 0.000 2.387 44 Y HA 0.528 5.078 4.550 -0.000 0.000 0.336 44 Y C 1.470 177.486 175.900 0.193 0.000 1.067 44 Y CA -1.204 57.091 58.100 0.325 0.000 1.114 44 Y CB 0.902 39.712 38.460 0.584 0.000 1.208 44 Y HN 0.521 nan 8.280 nan 0.000 0.458 45 L N 1.476 122.889 121.223 0.316 0.000 2.013 45 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 45 L C 2.145 179.120 176.870 0.175 0.000 1.073 45 L CA 1.773 56.664 54.840 0.084 0.000 0.753 45 L CB -0.672 41.287 42.059 -0.167 0.000 0.890 45 L HN 0.719 nan 8.230 nan 0.000 0.432 46 V N -3.207 116.809 119.914 0.170 0.000 2.828 46 V HA -0.253 3.867 4.120 -0.000 0.000 0.260 46 V C 1.626 177.744 176.094 0.040 0.000 1.101 46 V CA 2.106 64.397 62.300 -0.016 0.000 1.123 46 V CB -1.268 30.286 31.823 -0.447 0.000 0.704 46 V HN 0.510 nan 8.190 nan 0.000 0.493 47 N N -0.992 117.813 118.700 0.175 0.000 2.459 47 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 47 N C 0.822 176.203 175.510 -0.215 0.000 1.046 47 N CA 1.103 54.182 53.050 0.049 0.000 0.904 47 N CB -0.092 38.426 38.487 0.053 0.000 0.964 47 N HN 0.625 nan 8.380 nan 0.000 0.444 48 Y N -0.189 120.064 120.300 -0.078 0.000 2.555 48 Y HA 0.262 4.812 4.550 -0.000 0.000 0.259 48 Y C 1.494 177.304 175.900 -0.149 0.000 1.179 48 Y CA -0.264 57.768 58.100 -0.112 0.000 1.230 48 Y CB 0.199 38.577 38.460 -0.136 0.000 1.146 48 Y HN 0.023 nan 8.280 nan 0.000 0.526 49 M N 0.352 119.887 119.600 -0.108 0.000 2.080 49 M HA -0.103 4.377 4.480 -0.000 0.000 0.260 49 M C -0.571 175.593 176.300 -0.225 0.000 1.068 49 M CA 1.558 56.647 55.300 -0.353 0.000 1.109 49 M CB -2.072 30.268 32.600 -0.433 0.000 1.342 49 M HN 0.065 nan 8.290 nan 0.000 0.405 50 P HA -0.180 nan 4.420 nan 0.000 0.214 50 P C 2.031 179.347 177.300 0.026 0.000 1.163 50 P CA 1.161 64.305 63.100 0.073 0.000 0.889 50 P CB -0.222 31.485 31.700 0.011 0.000 0.790 51 L N -0.930 120.265 121.223 -0.047 0.000 1.989 51 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 51 L C 2.241 179.093 176.870 -0.029 0.000 1.071 51 L CA 1.864 56.688 54.840 -0.028 0.000 0.749 51 L CB -0.748 41.309 42.059 -0.004 0.000 0.890 51 L HN -0.095 nan 8.230 nan 0.000 0.431 52 I N -1.141 119.371 120.570 -0.096 0.000 2.118 52 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 52 I C 2.398 178.437 176.117 -0.131 0.000 1.070 52 I CA 1.723 62.914 61.300 -0.181 0.000 1.327 52 I CB -0.579 37.200 38.000 -0.367 0.000 1.034 52 I HN 0.496 nan 8.210 nan 0.000 0.405 53 W N 1.008 122.257 121.300 -0.085 0.000 2.388 53 W HA -0.136 4.524 4.660 -0.000 0.000 0.294 53 W C 2.501 178.982 176.519 -0.063 0.000 1.212 53 W CA 0.968 58.256 57.345 -0.094 0.000 1.271 53 W CB -1.262 28.136 29.460 -0.105 0.000 1.126 53 W HN 0.323 nan 8.180 nan 0.000 0.535 54 N N 1.238 120.037 118.700 0.164 0.000 2.364 54 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 54 N C 1.806 177.349 175.510 0.054 0.000 1.022 54 N CA 2.220 55.320 53.050 0.084 0.000 0.883 54 N CB 0.228 38.743 38.487 0.047 0.000 0.965 54 N HN 0.215 nan 8.380 nan 0.000 0.438 55 K N 0.848 121.274 120.400 0.043 0.000 2.128 55 K HA 0.224 4.544 4.320 -0.000 0.000 0.202 55 K C 1.594 178.210 176.600 0.027 0.000 1.050 55 K CA 1.001 57.298 56.287 0.016 0.000 0.966 55 K CB -1.424 31.070 32.500 -0.011 0.000 0.759 55 K HN 0.279 nan 8.250 nan 0.000 0.454 69 E N -0.880 119.176 120.200 -0.240 0.000 3.673 69 E HA -0.220 4.130 4.350 -0.000 0.000 0.309 69 E C -0.647 175.685 176.600 -0.446 0.000 0.819 69 E CA 1.257 57.495 56.400 -0.270 0.000 1.111 69 E CB -0.961 28.682 29.700 -0.094 0.000 1.561 69 E HN 0.327 nan 8.360 nan 0.000 0.450 70 K N 0.291 120.349 120.400 -0.569 0.000 2.221 70 K HA 0.507 4.827 4.320 -0.000 0.000 0.258 70 K C -1.366 174.629 176.600 -1.009 0.000 0.944 70 K CA -0.414 55.503 56.287 -0.617 0.000 0.823 70 K CB 0.865 33.106 32.500 -0.432 0.000 1.113 70 K HN -0.027 nan 8.250 nan 0.000 0.431 71 Y N 2.834 122.849 120.300 -0.474 0.000 2.446 71 Y HA 0.569 5.119 4.550 -0.000 0.000 0.338 71 Y C -0.584 175.017 175.900 -0.499 0.000 1.055 71 Y CA -0.687 57.249 58.100 -0.274 0.000 1.101 71 Y CB 1.271 39.798 38.460 0.112 0.000 1.221 71 Y HN 0.331 nan 8.280 nan 0.000 0.460 72 F N 1.077 121.311 119.950 0.473 0.000 2.551 72 F HA 0.638 5.165 4.527 -0.000 0.000 0.316 72 F C -0.839 175.201 175.800 0.399 0.000 1.089 72 F CA -1.390 56.780 58.000 0.283 0.000 0.915 72 F CB 1.518 40.649 39.000 0.219 0.000 1.186 72 F HN 0.640 nan 8.300 nan 0.000 0.456 73 W N 1.116 122.512 121.300 0.161 0.000 2.959 73 W HA 0.785 5.445 4.660 -0.000 0.000 0.358 73 W C -2.600 173.873 176.519 -0.077 0.000 1.228 73 W CA -1.728 55.669 57.345 0.086 0.000 1.183 73 W CB 0.635 30.205 29.460 0.182 0.000 1.467 73 W HN 0.305 nan 8.180 nan 0.000 0.578 74 F N 1.831 122.032 119.950 0.419 0.000 2.470 74 F HA 0.584 5.111 4.527 -0.000 0.000 0.329 74 F C 0.470 176.489 175.800 0.364 0.000 1.072 74 F CA -0.786 57.369 58.000 0.258 0.000 0.989 74 F CB 1.876 41.009 39.000 0.222 0.000 1.193 74 F HN 0.263 nan 8.300 nan 0.000 0.481 75 E N 0.453 120.938 120.200 0.475 0.000 2.340 75 E HA 0.216 4.566 4.350 -0.000 0.000 0.273 75 E C -1.536 175.267 176.600 0.338 0.000 0.891 75 E CA -0.897 55.732 56.400 0.382 0.000 0.757 75 E CB 2.799 32.671 29.700 0.287 0.000 1.231 75 E HN 0.517 nan 8.360 nan 0.000 0.439 76 H N 2.626 121.796 119.070 0.167 0.000 2.658 76 H HA 0.192 4.748 4.556 -0.000 0.000 0.337 76 H C -0.719 174.643 175.328 0.057 0.000 1.009 76 H CA -0.459 55.657 56.048 0.113 0.000 1.231 76 H CB 0.658 30.460 29.762 0.065 0.000 1.508 76 H HN 0.593 nan 8.280 nan 0.000 0.517 77 N N 4.484 122.953 118.700 -0.385 0.000 2.725 77 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 77 N C -0.016 175.437 175.510 -0.094 0.000 1.031 77 N CA 1.203 54.101 53.050 -0.253 0.000 0.720 77 N CB -0.545 37.803 38.487 -0.232 0.000 0.930 77 N HN 0.776 nan 8.380 nan 0.000 0.543 78 K N -4.024 116.323 120.400 -0.087 0.000 3.472 78 K HA -0.195 4.125 4.320 -0.000 0.000 0.315 78 K C -0.533 176.108 176.600 0.069 0.000 1.320 78 K CA 1.551 57.827 56.287 -0.019 0.000 0.962 78 K CB -2.108 30.371 32.500 -0.035 0.000 1.251 78 K HN 0.504 nan 8.250 nan 0.000 0.443 79 T N 2.161 116.776 114.554 0.101 0.000 2.771 79 T HA 0.376 4.726 4.350 -0.000 0.000 0.281 79 T C -2.612 172.205 174.700 0.195 0.000 0.982 79 T CA -1.436 60.739 62.100 0.125 0.000 0.978 79 T CB 2.088 71.014 68.868 0.097 0.000 0.930 79 T HN -0.172 nan 8.240 nan 0.000 0.447 80 P HA 0.124 nan 4.420 nan 0.000 0.264 80 P C -0.718 176.709 177.300 0.212 0.000 1.183 80 P CA -0.196 63.057 63.100 0.255 0.000 0.763 80 P CB 0.323 32.030 31.700 0.011 0.000 0.807 81 I N 5.628 126.388 120.570 0.317 0.000 2.378 81 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 81 I C -2.103 174.169 176.117 0.259 0.000 0.992 81 I CA -3.398 58.048 61.300 0.243 0.000 1.154 81 I CB 1.401 39.565 38.000 0.274 0.000 1.315 81 I HN 0.164 nan 8.210 nan 0.000 0.448 82 P HA 0.052 nan 4.420 nan 0.000 0.276 82 P C 0.844 178.247 177.300 0.172 0.000 1.243 82 P CA -0.241 62.913 63.100 0.090 0.000 0.768 82 P CB 0.407 32.165 31.700 0.095 0.000 0.856 83 W N 4.892 126.305 121.300 0.188 0.000 2.678 83 W HA -0.052 4.608 4.660 -0.000 0.000 0.256 83 W C 0.263 176.825 176.519 0.070 0.000 1.280 83 W CA 0.331 57.780 57.345 0.173 0.000 1.345 83 W CB -1.626 27.963 29.460 0.216 0.000 1.118 83 W HN 0.315 nan 8.180 nan 0.000 0.629 84 N N -0.362 117.852 118.700 -0.809 0.000 2.523 84 N HA -0.027 4.713 4.740 -0.000 0.000 0.208 84 N C -0.964 174.361 175.510 -0.307 0.000 1.313 84 N CA 0.305 52.703 53.050 -1.087 0.000 0.853 84 N CB -0.760 36.582 38.487 -1.909 0.000 1.090 84 N HN 0.040 nan 8.380 nan 0.000 0.463 85 Y N -0.455 119.948 120.300 0.171 0.000 2.512 85 Y HA 0.460 5.009 4.550 -0.000 0.000 0.348 85 Y C -2.281 173.838 175.900 0.365 0.000 0.990 85 Y CA -2.849 55.377 58.100 0.210 0.000 1.033 85 Y CB 1.893 40.335 38.460 -0.030 0.000 1.259 85 Y HN -0.029 nan 8.280 nan 0.000 0.461 86 P HA -0.026 nan 4.420 nan 0.000 0.266 86 P C 0.843 178.248 177.300 0.175 0.000 1.195 86 P CA 0.246 63.568 63.100 0.369 0.000 0.768 86 P CB 1.234 33.151 31.700 0.361 0.000 0.838 87 V N 3.645 123.618 119.914 0.098 0.000 2.317 87 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 87 V C 2.708 178.794 176.094 -0.014 0.000 1.065 87 V CA 2.815 65.113 62.300 -0.004 0.000 1.049 87 V CB -1.785 29.956 31.823 -0.136 0.000 0.651 87 V HN 0.807 nan 8.190 nan 0.000 0.450 88 G N -0.653 108.126 108.800 -0.036 0.000 2.432 88 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 88 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 88 G C 1.618 176.544 174.900 0.042 0.000 1.135 88 G CA 1.156 46.255 45.100 -0.002 0.000 0.767 88 G HN 0.418 nan 8.290 nan 0.000 0.550 89 V N 0.827 120.730 119.914 -0.019 0.000 2.379 89 V HA -0.067 4.053 4.120 -0.000 0.000 0.245 89 V C 2.884 178.920 176.094 -0.097 0.000 1.044 89 V CA 1.226 63.465 62.300 -0.102 0.000 1.036 89 V CB -0.371 31.241 31.823 -0.352 0.000 0.664 89 V HN 0.338 nan 8.190 nan 0.000 0.453 90 L N -1.165 120.022 121.223 -0.061 0.000 2.083 90 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 90 L C 2.385 179.197 176.870 -0.096 0.000 1.083 90 L CA 1.792 56.575 54.840 -0.095 0.000 0.752 90 L CB -0.625 41.412 42.059 -0.036 0.000 0.899 90 L HN 0.354 nan 8.230 nan 0.000 0.433 91 F N 1.390 121.244 119.950 -0.161 0.000 2.102 91 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 91 F C 2.204 177.912 175.800 -0.154 0.000 1.105 91 F CA 1.749 59.647 58.000 -0.169 0.000 1.239 91 F CB -0.269 38.642 39.000 -0.148 0.000 0.991 91 F HN 0.101 nan 8.300 nan 0.000 0.474 92 D N -0.193 120.138 120.400 -0.116 0.000 2.149 92 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 92 D C 2.438 178.590 176.300 -0.248 0.000 0.990 92 D CA 1.843 55.732 54.000 -0.185 0.000 0.839 92 D CB -0.861 39.911 40.800 -0.046 0.000 0.948 92 D HN 0.534 nan 8.370 nan 0.000 0.460 93 C N -0.987 118.179 119.300 -0.225 0.000 2.634 93 C HA 0.322 4.782 4.460 -0.000 0.000 0.268 93 C C 2.434 177.261 174.990 -0.273 0.000 1.322 93 C CA -0.480 58.410 59.018 -0.215 0.000 1.737 93 C CB -1.160 26.471 27.740 -0.181 0.000 1.976 93 C HN 0.146 nan 8.230 nan 0.000 0.547 94 L N 0.955 121.953 121.223 -0.375 0.000 2.477 94 L HA 0.399 4.739 4.340 -0.000 0.000 0.220 94 L C 1.366 177.945 176.870 -0.484 0.000 1.106 94 L CA 0.811 55.355 54.840 -0.493 0.000 0.851 94 L CB -0.244 41.395 42.059 -0.700 0.000 0.994 94 L HN 0.520 nan 8.230 nan 0.000 0.462 105 F N 3.716 123.671 119.950 0.008 0.000 2.069 105 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 105 F C 2.500 178.303 175.800 0.005 0.000 1.113 105 F CA 2.598 60.601 58.000 0.006 0.000 1.214 105 F CB -0.292 38.709 39.000 0.001 0.000 0.978 105 F HN 0.854 nan 8.300 nan 0.000 0.474 106 E N 0.408 120.564 120.200 -0.072 0.000 2.118 106 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 106 E C 1.462 177.984 176.600 -0.130 0.000 0.992 106 E CA 1.728 58.019 56.400 -0.182 0.000 0.804 106 E CB -0.985 28.674 29.700 -0.069 0.000 0.741 106 E HN 0.565 nan 8.360 nan 0.000 0.458 107 N N 0.034 118.705 118.700 -0.047 0.000 2.336 107 N HA 0.040 4.780 4.740 -0.000 0.000 0.189 107 N C 0.591 176.091 175.510 -0.016 0.000 1.113 107 N CA 0.093 53.126 53.050 -0.028 0.000 0.858 107 N CB 0.567 39.053 38.487 -0.000 0.000 0.970 107 N HN 0.662 nan 8.380 nan 0.000 0.471 108 Q N 1.004 120.794 119.800 -0.016 0.000 2.340 108 Q HA 0.187 4.527 4.340 -0.000 0.000 0.249 108 Q C -0.235 175.759 176.000 -0.011 0.000 0.957 108 Q CA -0.378 55.439 55.803 0.024 0.000 0.882 108 Q CB 1.146 29.953 28.738 0.114 0.000 1.235 108 Q HN -0.132 nan 8.270 nan 0.000 0.439 109 V N 3.464 123.387 119.914 0.015 0.000 2.788 109 V HA -0.085 4.035 4.120 -0.000 0.000 0.307 109 V C 0.346 176.440 176.094 0.001 0.000 1.069 109 V CA 0.193 62.496 62.300 0.006 0.000 1.173 109 V CB 0.458 32.294 31.823 0.022 0.000 0.925 109 V HN 0.748 nan 8.190 nan 0.000 0.492 110 K N 3.753 124.143 120.400 -0.017 0.000 2.451 110 K HA 0.027 4.347 4.320 -0.000 0.000 0.280 110 K C 0.325 176.932 176.600 0.013 0.000 1.020 110 K CA 0.531 56.804 56.287 -0.023 0.000 1.008 110 K CB -0.295 32.186 32.500 -0.031 0.000 0.917 110 K HN 0.759 nan 8.250 nan 0.000 0.478 111 D N 1.432 121.851 120.400 0.032 0.000 2.800 111 D HA -0.167 4.473 4.640 -0.000 0.000 0.232 111 D C -0.784 175.560 176.300 0.074 0.000 1.137 111 D CA 0.580 54.614 54.000 0.056 0.000 0.718 111 D CB -1.447 39.370 40.800 0.028 0.000 1.084 111 D HN 0.224 nan 8.370 nan 0.000 0.432 112 V N 1.132 121.110 119.914 0.106 0.000 2.572 112 V HA 0.092 4.212 4.120 -0.000 0.000 0.291 112 V C 0.966 177.137 176.094 0.127 0.000 1.039 112 V CA -0.200 62.169 62.300 0.115 0.000 1.055 112 V CB 1.697 33.597 31.823 0.129 0.000 0.969 112 V HN 0.219 nan 8.190 nan 0.000 0.482 113 L N 5.417 126.720 121.223 0.133 0.000 2.265 113 L HA 0.440 4.780 4.340 -0.000 0.000 0.289 113 L C -0.031 177.008 176.870 0.281 0.000 1.033 113 L CA -0.098 54.826 54.840 0.141 0.000 0.814 113 L CB 1.468 43.557 42.059 0.051 0.000 1.203 113 L HN 0.676 nan 8.230 nan 0.000 0.423 114 T N 6.418 121.102 114.554 0.217 0.000 2.744 114 T HA 0.566 4.916 4.350 -0.000 0.000 0.291 114 T C -0.547 174.332 174.700 0.298 0.000 0.957 114 T CA -0.111 62.132 62.100 0.239 0.000 1.002 114 T CB 0.421 69.353 68.868 0.105 0.000 0.919 114 T HN 0.509 nan 8.240 nan 0.000 0.468 115 F N 1.749 121.744 119.950 0.075 0.000 2.773 115 F HA 0.755 5.282 4.527 -0.000 0.000 0.314 115 F C -2.355 173.549 175.800 0.173 0.000 1.160 115 F CA -1.758 56.252 58.000 0.017 0.000 0.920 115 F CB 1.074 40.067 39.000 -0.011 0.000 1.323 115 F HN 0.365 nan 8.300 nan 0.000 0.457 116 L N 2.871 124.107 121.223 0.021 0.000 2.313 116 L HA 0.587 4.927 4.340 -0.000 0.000 0.283 116 L C -0.646 176.247 176.870 0.039 0.000 1.013 116 L CA -0.608 54.240 54.840 0.014 0.000 0.816 116 L CB 1.615 43.733 42.059 0.098 0.000 1.236 116 L HN 0.823 nan 8.230 nan 0.000 0.419 117 R N 6.861 127.367 120.500 0.011 0.000 2.215 117 R HA 0.636 4.976 4.340 -0.000 0.000 0.336 117 R C -1.052 175.363 176.300 0.191 0.000 0.996 117 R CA -0.429 55.747 56.100 0.126 0.000 0.847 117 R CB 0.346 30.706 30.300 0.101 0.000 1.127 117 R HN 0.840 nan 8.270 nan 0.000 0.465 118 I N -0.749 119.906 120.570 0.141 0.000 3.002 118 I HA 0.517 4.687 4.170 -0.000 0.000 0.310 118 I C -0.925 175.290 176.117 0.164 0.000 1.087 118 I CA -1.109 60.321 61.300 0.215 0.000 1.017 118 I CB 2.540 40.620 38.000 0.134 0.000 1.226 118 I HN 0.487 nan 8.210 nan 0.000 0.443 119 H N 3.610 122.802 119.070 0.203 0.000 2.529 119 H HA 0.443 4.999 4.556 -0.000 0.000 0.348 119 H C -1.255 174.162 175.328 0.147 0.000 1.079 119 H CA -0.681 55.452 56.048 0.143 0.000 1.198 119 H CB 3.071 32.880 29.762 0.077 0.000 1.521 119 H HN 0.512 nan 8.280 nan 0.000 0.514 120 L N 4.812 126.086 121.223 0.085 0.000 2.260 120 L HA 0.310 4.650 4.340 -0.000 0.000 0.289 120 L C -0.871 175.915 176.870 -0.139 0.000 1.057 120 L CA -0.542 54.169 54.840 -0.215 0.000 0.811 120 L CB 0.313 42.148 42.059 -0.373 0.000 1.184 120 L HN 0.279 nan 8.230 nan 0.000 0.429 121 V N 6.117 125.840 119.914 -0.318 0.000 2.815 121 V HA 0.521 4.641 4.120 -0.000 0.000 0.314 121 V C -0.005 175.793 176.094 -0.494 0.000 1.064 121 V CA -0.682 61.369 62.300 -0.416 0.000 0.952 121 V CB 1.910 33.253 31.823 -0.799 0.000 1.020 121 V HN 0.877 nan 8.190 nan 0.000 0.439 122 M N 2.836 122.221 119.600 -0.357 0.000 2.457 122 M HA 0.923 5.403 4.480 -0.000 0.000 0.300 122 M C -0.550 175.536 176.300 -0.356 0.000 1.141 122 M CA -0.122 54.934 55.300 -0.406 0.000 0.901 122 M CB 2.358 34.702 32.600 -0.426 0.000 1.687 122 M HN 0.802 nan 8.290 nan 0.000 0.449 123 G N 1.651 110.340 108.800 -0.185 0.000 2.646 123 G HA2 0.358 4.318 3.960 -0.000 0.000 0.291 123 G HA3 0.358 4.318 3.960 -0.000 0.000 0.291 123 G C -1.105 173.893 174.900 0.163 0.000 1.445 123 G CA -0.543 44.611 45.100 0.090 0.000 0.814 123 G HN 0.683 nan 8.290 nan 0.000 0.495 124 D N -0.438 120.052 120.400 0.149 0.000 2.349 124 D HA 0.189 4.829 4.640 -0.000 0.000 0.224 124 D C 0.887 177.371 176.300 0.306 0.000 1.029 124 D CA 0.998 55.110 54.000 0.186 0.000 0.879 124 D CB 0.767 41.618 40.800 0.085 0.000 0.906 124 D HN 0.292 nan 8.370 nan 0.000 0.528 125 S N -0.349 115.483 115.700 0.220 0.000 2.569 125 S HA 0.565 5.035 4.470 -0.000 0.000 0.280 125 S C -1.607 172.883 174.600 -0.183 0.000 1.111 125 S CA -0.849 57.316 58.200 -0.059 0.000 0.887 125 S CB 1.270 64.435 63.200 -0.059 0.000 1.095 125 S HN -0.006 nan 8.310 nan 0.000 0.476 126 L N 4.766 125.677 121.223 -0.519 0.000 2.307 126 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 126 L C -2.200 174.330 176.870 -0.566 0.000 1.023 126 L CA -1.677 52.820 54.840 -0.573 0.000 0.810 126 L CB 1.303 43.036 42.059 -0.543 0.000 1.231 126 L HN 0.502 nan 8.230 nan 0.000 0.423 127 P HA 0.118 nan 4.420 nan 0.000 0.265 127 P C -2.307 174.772 177.300 -0.368 0.000 1.193 127 P CA -0.945 61.825 63.100 -0.550 0.000 0.765 127 P CB 0.191 31.474 31.700 -0.696 0.000 0.823 128 P HA -0.140 nan 4.420 nan 0.000 0.220 128 P C 1.220 178.432 177.300 -0.146 0.000 1.148 128 P CA 1.489 64.483 63.100 -0.177 0.000 0.803 128 P CB -0.420 31.200 31.700 -0.134 0.000 0.782 129 T N -2.073 112.392 114.554 -0.148 0.000 3.072 129 T HA 0.063 4.413 4.350 -0.000 0.000 0.266 129 T C 1.216 175.855 174.700 -0.101 0.000 1.127 129 T CA 0.155 62.191 62.100 -0.107 0.000 1.107 129 T CB -0.873 67.941 68.868 -0.089 0.000 0.910 129 T HN 0.255 nan 8.240 nan 0.000 0.513 130 I N -0.965 119.525 120.570 -0.133 0.000 2.934 130 I HA 0.673 4.843 4.170 -0.000 0.000 0.306 130 I C -0.307 175.750 176.117 -0.099 0.000 1.110 130 I CA -2.284 58.952 61.300 -0.106 0.000 1.019 130 I CB 2.193 40.161 38.000 -0.053 0.000 1.227 130 I HN 0.047 nan 8.210 nan 0.000 0.434 131 I N 1.198 121.691 120.570 -0.128 0.000 2.662 131 I HA 0.565 4.735 4.170 -0.000 0.000 0.291 131 I C -2.271 173.946 176.117 0.167 0.000 1.046 131 I CA -1.793 59.471 61.300 -0.060 0.000 1.361 131 I CB 0.890 38.768 38.000 -0.204 0.000 1.429 131 I HN 0.438 nan 8.210 nan 0.000 0.558 132 P HA 0.215 nan 4.420 nan 0.000 0.274 132 P C -0.587 177.054 177.300 0.569 0.000 1.246 132 P CA -0.109 63.238 63.100 0.411 0.000 0.795 132 P CB 1.124 33.033 31.700 0.349 0.000 1.006 133 I N 0.912 121.747 120.570 0.441 0.000 2.316 133 I HA 0.225 4.395 4.170 -0.000 0.000 0.286 133 I C 1.065 177.310 176.117 0.214 0.000 1.107 133 I CA -0.643 60.746 61.300 0.149 0.000 1.219 133 I CB 0.308 38.361 38.000 0.089 0.000 1.455 133 I HN 0.363 nan 8.210 nan 0.000 0.498 134 A N 3.827 126.751 122.820 0.173 0.000 2.429 134 A HA 0.142 4.462 4.320 -0.000 0.000 0.242 134 A C 1.535 179.193 177.584 0.124 0.000 1.088 134 A CA 0.351 52.492 52.037 0.173 0.000 0.784 134 A CB 0.319 19.410 19.000 0.151 0.000 1.038 134 A HN 0.769 nan 8.150 nan 0.000 0.501 135 S N 0.697 116.464 115.700 0.112 0.000 2.368 135 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 135 S C 1.430 176.058 174.600 0.047 0.000 1.030 135 S CA 0.960 59.195 58.200 0.058 0.000 0.999 135 S CB -1.263 61.959 63.200 0.035 0.000 0.844 135 S HN 1.625 nan 8.310 nan 0.000 0.459 136 S N 1.569 117.303 115.700 0.057 0.000 2.563 136 S HA 0.515 4.985 4.470 -0.000 0.000 0.284 136 S C 0.793 175.427 174.600 0.057 0.000 1.331 136 S CA 0.224 58.456 58.200 0.055 0.000 1.047 136 S CB -0.127 63.111 63.200 0.063 0.000 0.859 136 S HN 0.745 nan 8.310 nan 0.000 0.514 137 K N 0.904 121.343 120.400 0.065 0.000 2.446 137 K HA 0.365 4.684 4.320 -0.000 0.000 0.203 137 K C 1.369 178.028 176.600 0.097 0.000 1.027 137 K CA 0.746 57.083 56.287 0.083 0.000 1.166 137 K CB -0.429 32.125 32.500 0.090 0.000 0.869 137 K HN 0.788 nan 8.250 nan 0.000 0.504 138 T N -1.577 113.022 114.554 0.074 0.000 2.985 138 T HA -0.024 4.326 4.350 -0.000 0.000 0.254 138 T C 1.845 176.576 174.700 0.052 0.000 1.021 138 T CA 0.830 62.965 62.100 0.060 0.000 0.957 138 T CB -0.047 68.862 68.868 0.068 0.000 1.047 138 T HN 0.556 nan 8.240 nan 0.000 0.511 139 Q N 0.796 120.638 119.800 0.071 0.000 2.002 139 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 139 Q C 2.409 178.511 176.000 0.169 0.000 0.988 139 Q CA 2.070 57.945 55.803 0.120 0.000 0.843 139 Q CB -0.554 28.240 28.738 0.094 0.000 0.908 139 Q HN 0.586 nan 8.270 nan 0.000 0.420 140 A N 1.123 123.995 122.820 0.087 0.000 1.873 140 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 140 A C 1.967 179.540 177.584 -0.018 0.000 1.193 140 A CA 2.044 54.200 52.037 0.198 0.000 0.629 140 A CB -1.083 18.106 19.000 0.315 0.000 0.826 140 A HN 0.736 nan 8.150 nan 0.000 0.447 141 E N -0.366 119.453 120.200 -0.635 0.000 2.070 141 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 141 E C 2.046 178.615 176.600 -0.052 0.000 1.004 141 E CA 1.775 57.474 56.400 -1.169 0.000 0.805 141 E CB -0.154 28.804 29.700 -1.236 0.000 0.744 141 E HN 0.611 nan 8.360 nan 0.000 0.451 142 K N -0.559 119.916 120.400 0.126 0.000 2.097 142 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 142 K C 1.926 178.748 176.600 0.370 0.000 1.050 142 K CA 1.334 57.795 56.287 0.292 0.000 0.938 142 K CB -0.268 32.361 32.500 0.214 0.000 0.718 142 K HN 0.165 nan 8.250 nan 0.000 0.442 143 F N -0.259 119.836 119.950 0.242 0.000 2.146 143 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 143 F C 1.964 177.967 175.800 0.338 0.000 1.096 143 F CA 1.289 59.436 58.000 0.245 0.000 1.275 143 F CB -0.378 38.746 39.000 0.207 0.000 1.008 143 F HN 0.150 nan 8.300 nan 0.000 0.480 144 W N 0.353 121.797 121.300 0.239 0.000 2.335 144 W HA -0.267 4.393 4.660 -0.000 0.000 0.311 144 W C 1.971 178.555 176.519 0.109 0.000 1.213 144 W CA 2.266 59.740 57.345 0.216 0.000 1.274 144 W CB -0.985 28.682 29.460 0.345 0.000 1.148 144 W HN 0.078 nan 8.180 nan 0.000 0.498 145 F N -0.675 119.390 119.950 0.192 0.000 2.171 145 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 145 F C 2.788 178.563 175.800 -0.041 0.000 1.090 145 F CA 2.179 60.186 58.000 0.012 0.000 1.293 145 F CB -1.262 37.810 39.000 0.121 0.000 1.013 145 F HN 0.040 nan 8.300 nan 0.000 0.486 146 H N -0.089 119.025 119.070 0.073 0.000 2.423 146 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 146 H C 2.098 177.335 175.328 -0.151 0.000 1.075 146 H CA 1.258 57.280 56.048 -0.043 0.000 1.342 146 H CB 0.236 29.946 29.762 -0.087 0.000 1.395 146 H HN 0.229 nan 8.280 nan 0.000 0.530 147 Q N -0.294 119.392 119.800 -0.189 0.000 2.020 147 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 147 Q C 2.318 178.172 176.000 -0.244 0.000 0.982 147 Q CA 1.228 56.904 55.803 -0.211 0.000 0.838 147 Q CB -0.679 27.875 28.738 -0.307 0.000 0.899 147 Q HN 0.542 nan 8.270 nan 0.000 0.423 148 W N 1.424 122.528 121.300 -0.326 0.000 2.363 148 W HA -0.147 4.513 4.660 -0.000 0.000 0.296 148 W C 2.494 178.909 176.519 -0.173 0.000 1.212 148 W CA 1.237 58.408 57.345 -0.289 0.000 1.260 148 W CB -0.056 29.184 29.460 -0.366 0.000 1.131 148 W HN 0.163 nan 8.180 nan 0.000 0.530 149 K N 0.129 120.561 120.400 0.054 0.000 2.097 149 K HA -0.268 4.052 4.320 -0.000 0.000 0.206 149 K C 2.013 178.587 176.600 -0.043 0.000 1.049 149 K CA 1.685 57.957 56.287 -0.025 0.000 0.933 149 K CB -0.144 32.235 32.500 -0.202 0.000 0.717 149 K HN 0.004 nan 8.250 nan 0.000 0.442 150 Q N 0.210 119.960 119.800 -0.083 0.000 2.046 150 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 150 Q C 1.948 177.908 176.000 -0.066 0.000 0.975 150 Q CA 1.525 57.315 55.803 -0.022 0.000 0.836 150 Q CB -0.064 28.717 28.738 0.072 0.000 0.896 150 Q HN 0.148 nan 8.270 nan 0.000 0.428 151 V N -0.723 119.022 119.914 -0.282 0.000 2.295 151 V HA -0.346 3.774 4.120 -0.000 0.000 0.246 151 V C 2.314 178.338 176.094 -0.116 0.000 1.049 151 V CA 1.780 63.823 62.300 -0.429 0.000 1.024 151 V CB -0.669 30.724 31.823 -0.718 0.000 0.648 151 V HN 0.491 nan 8.190 nan 0.000 0.447 152 C N -0.726 118.600 119.300 0.042 0.000 2.413 152 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 152 C C 2.547 177.587 174.990 0.083 0.000 1.265 152 C CA 1.096 60.172 59.018 0.098 0.000 1.752 152 C CB -1.253 26.567 27.740 0.132 0.000 1.998 152 C HN 0.632 nan 8.230 nan 0.000 0.489 153 F N 1.449 121.366 119.950 -0.056 0.000 2.102 153 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 153 F C 2.103 177.868 175.800 -0.059 0.000 1.105 153 F CA 1.487 59.456 58.000 -0.053 0.000 1.239 153 F CB -0.416 38.548 39.000 -0.059 0.000 0.991 153 F HN 0.163 nan 8.300 nan 0.000 0.474 154 I N -0.508 120.054 120.570 -0.012 0.000 2.315 154 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 154 I C 2.252 178.307 176.117 -0.104 0.000 1.117 154 I CA 1.142 62.380 61.300 -0.104 0.000 1.404 154 I CB -0.475 37.463 38.000 -0.103 0.000 1.071 154 I HN 0.156 nan 8.210 nan 0.000 0.419 155 L N 0.292 121.453 121.223 -0.103 0.000 2.095 155 L HA -0.079 4.261 4.340 -0.000 0.000 0.204 155 L C 2.043 178.877 176.870 -0.060 0.000 1.080 155 L CA 1.065 55.856 54.840 -0.081 0.000 0.759 155 L CB -0.417 41.619 42.059 -0.039 0.000 0.914 155 L HN 0.317 nan 8.230 nan 0.000 0.439 156 N N -0.902 117.760 118.700 -0.064 0.000 2.454 156 N HA 0.072 4.812 4.740 -0.000 0.000 0.177 156 N C 1.440 176.874 175.510 -0.127 0.000 1.049 156 N CA 1.192 54.202 53.050 -0.067 0.000 0.887 156 N CB 0.896 39.367 38.487 -0.027 0.000 1.095 156 N HN 0.329 nan 8.380 nan 0.000 0.446 157 G N 0.299 108.950 108.800 -0.249 0.000 2.255 157 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.196 157 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.196 157 G C -0.061 174.572 174.900 -0.445 0.000 0.998 157 G CA 0.309 45.169 45.100 -0.400 0.000 0.656 157 G HN 0.713 nan 8.290 nan 0.000 0.490 158 S N -1.071 114.542 115.700 -0.144 0.000 2.588 158 S HA 0.684 5.154 4.470 -0.000 0.000 0.269 158 S C 0.605 175.351 174.600 0.242 0.000 1.157 158 S CA 0.741 59.055 58.200 0.190 0.000 0.824 158 S CB 1.294 64.558 63.200 0.106 0.000 1.126 158 S HN 1.472 nan 8.310 nan 0.000 0.464 159 S N 0.066 115.925 115.700 0.265 0.000 2.605 159 S HA 0.150 4.620 4.470 -0.000 0.000 0.217 159 S C 1.380 176.018 174.600 0.064 0.000 0.958 159 S CA 0.132 58.413 58.200 0.135 0.000 0.919 159 S CB -0.294 62.938 63.200 0.052 0.000 0.780 159 S HN 0.781 nan 8.310 nan 0.000 0.507 160 K N 2.044 122.479 120.400 0.058 0.000 2.089 160 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 160 K C 2.181 178.785 176.600 0.006 0.000 1.048 160 K CA 1.572 57.873 56.287 0.023 0.000 0.926 160 K CB -0.793 31.718 32.500 0.018 0.000 0.714 160 K HN 0.459 nan 8.250 nan 0.000 0.448 161 A N 1.482 124.308 122.820 0.010 0.000 1.917 161 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 161 A C 2.159 179.726 177.584 -0.027 0.000 1.182 161 A CA 1.853 53.883 52.037 -0.012 0.000 0.633 161 A CB -0.525 18.475 19.000 -0.001 0.000 0.819 161 A HN 0.581 nan 8.150 nan 0.000 0.448 162 I N -1.932 118.642 120.570 0.006 0.000 2.585 162 I HA 0.021 4.190 4.170 -0.000 0.000 0.254 162 I C 1.879 177.997 176.117 0.001 0.000 1.129 162 I CA 0.771 62.080 61.300 0.015 0.000 1.455 162 I CB 0.040 38.095 38.000 0.092 0.000 1.111 162 I HN 0.258 nan 8.210 nan 0.000 0.433 163 M N 0.213 119.808 119.600 -0.009 0.000 2.568 163 M HA 0.038 4.518 4.480 -0.000 0.000 0.226 163 M C 1.345 177.625 176.300 -0.033 0.000 1.148 163 M CA 0.335 55.616 55.300 -0.032 0.000 1.007 163 M CB -0.054 32.525 32.600 -0.035 0.000 1.651 163 M HN 0.309 nan 8.290 nan 0.000 0.488 164 S N -0.573 115.109 115.700 -0.030 0.000 2.568 164 S HA 0.315 4.785 4.470 -0.000 0.000 0.232 164 S C 0.288 174.865 174.600 -0.039 0.000 0.975 164 S CA -0.569 57.612 58.200 -0.031 0.000 0.949 164 S CB -0.016 63.168 63.200 -0.027 0.000 0.829 164 S HN 0.333 nan 8.310 nan 0.000 0.479 165 L N 2.791 123.988 121.223 -0.043 0.000 2.399 165 L HA 0.472 4.812 4.340 -0.000 0.000 0.266 165 L C 0.954 177.805 176.870 -0.033 0.000 1.114 165 L CA -0.732 54.082 54.840 -0.044 0.000 0.804 165 L CB 1.332 43.367 42.059 -0.040 0.000 1.146 165 L HN 0.352 nan 8.230 nan 0.000 0.451 166 S N 0.440 116.127 115.700 -0.022 0.000 2.617 166 S HA 0.230 4.700 4.470 -0.000 0.000 0.259 166 S C 1.171 175.770 174.600 -0.001 0.000 1.301 166 S CA -0.140 58.053 58.200 -0.011 0.000 0.984 166 S CB 1.006 64.204 63.200 -0.004 0.000 0.954 166 S HN 0.518 nan 8.310 nan 0.000 0.572 167 V N 0.935 120.851 119.914 0.003 0.000 2.515 167 V HA -0.092 4.028 4.120 -0.000 0.000 0.250 167 V C 2.666 178.792 176.094 0.053 0.000 1.058 167 V CA 2.726 65.033 62.300 0.011 0.000 1.064 167 V CB -2.314 29.516 31.823 0.012 0.000 0.675 167 V HN 1.034 nan 8.190 nan 0.000 0.461 168 N N -0.021 118.712 118.700 0.056 0.000 2.148 168 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 168 N C 2.000 177.578 175.510 0.114 0.000 1.031 168 N CA 1.224 54.323 53.050 0.082 0.000 0.848 168 N CB -0.605 37.916 38.487 0.056 0.000 1.005 168 N HN 0.773 nan 8.380 nan 0.000 0.427 169 E N 0.096 120.344 120.200 0.079 0.000 2.147 169 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 169 E C 2.464 179.187 176.600 0.204 0.000 1.005 169 E CA 1.286 57.734 56.400 0.081 0.000 0.810 169 E CB -0.213 29.491 29.700 0.006 0.000 0.736 169 E HN 0.704 nan 8.360 nan 0.000 0.460 170 A N 1.211 124.168 122.820 0.227 0.000 1.855 170 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 170 A C 2.447 180.416 177.584 0.641 0.000 1.191 170 A CA 2.274 54.568 52.037 0.428 0.000 0.613 170 A CB -1.066 17.965 19.000 0.053 0.000 0.829 170 A HN 0.294 nan 8.150 nan 0.000 0.442 171 R N 0.378 121.117 120.500 0.398 0.000 2.105 171 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 171 R C 2.210 178.750 176.300 0.400 0.000 1.135 171 R CA 2.301 58.647 56.100 0.408 0.000 0.967 171 R CB -1.131 29.322 30.300 0.255 0.000 0.861 171 R HN 0.737 nan 8.270 nan 0.000 0.442 172 K N -1.352 119.242 120.400 0.323 0.000 2.148 172 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 172 K C 1.943 178.765 176.600 0.370 0.000 1.050 172 K CA 1.319 57.765 56.287 0.266 0.000 0.942 172 K CB -0.285 32.320 32.500 0.175 0.000 0.724 172 K HN 0.342 nan 8.250 nan 0.000 0.446 173 F N 1.325 121.442 119.950 0.279 0.000 2.084 173 F HA -0.211 4.316 4.527 -0.000 0.000 0.296 173 F C 2.090 178.114 175.800 0.373 0.000 1.111 173 F CA 1.021 59.206 58.000 0.308 0.000 1.224 173 F CB -0.860 38.355 39.000 0.358 0.000 0.991 173 F HN 0.232 nan 8.300 nan 0.000 0.471 174 W N 1.299 122.727 121.300 0.214 0.000 2.388 174 W HA -0.055 4.605 4.660 -0.000 0.000 0.294 174 W C 2.080 178.545 176.519 -0.090 0.000 1.212 174 W CA 1.380 58.559 57.345 -0.277 0.000 1.271 174 W CB -0.866 28.576 29.460 -0.030 0.000 1.126 174 W HN 0.152 nan 8.180 nan 0.000 0.535 175 G N 0.955 109.801 108.800 0.077 0.000 2.450 175 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.220 175 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.220 175 G C 1.670 176.517 174.900 -0.087 0.000 1.130 175 G CA 1.759 46.838 45.100 -0.036 0.000 0.760 175 G HN 0.386 nan 8.290 nan 0.000 0.557 176 S N 0.210 115.937 115.700 0.046 0.000 2.399 176 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 176 S C 2.253 176.940 174.600 0.146 0.000 1.022 176 S CA 1.328 59.626 58.200 0.163 0.000 0.983 176 S CB -0.386 63.004 63.200 0.315 0.000 0.803 176 S HN 0.113 nan 8.310 nan 0.000 0.480 177 V N 2.287 122.106 119.914 -0.158 0.000 2.343 177 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 177 V C 2.559 178.325 176.094 -0.548 0.000 1.051 177 V CA 1.470 63.504 62.300 -0.444 0.000 1.036 177 V CB -0.698 30.543 31.823 -0.970 0.000 0.654 177 V HN 0.467 nan 8.190 nan 0.000 0.451 178 I N 1.260 121.465 120.570 -0.608 0.000 2.202 178 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 178 I C 2.592 178.552 176.117 -0.262 0.000 1.091 178 I CA 2.415 63.439 61.300 -0.460 0.000 1.368 178 I CB -1.698 36.056 38.000 -0.409 0.000 1.058 178 I HN 0.555 nan 8.210 nan 0.000 0.410 179 T N -2.061 112.405 114.554 -0.147 0.000 3.081 179 T HA 0.062 4.411 4.350 -0.000 0.000 0.250 179 T C 0.840 175.554 174.700 0.024 0.000 1.100 179 T CA -0.225 61.843 62.100 -0.053 0.000 1.038 179 T CB 0.175 69.040 68.868 -0.004 0.000 0.962 179 T HN 0.181 nan 8.240 nan 0.000 0.516 180 R N 0.884 121.430 120.500 0.077 0.000 3.532 180 R HA -0.109 4.231 4.340 -0.000 0.000 0.284 180 R C -0.567 176.083 176.300 0.584 0.000 1.140 180 R CA 0.450 56.727 56.100 0.296 0.000 0.768 180 R CB -3.217 27.103 30.300 0.033 0.000 1.252 180 R HN 0.572 nan 8.270 nan 0.000 0.454 181 N N 1.033 119.973 118.700 0.400 0.000 2.448 181 N HA 0.017 4.757 4.740 -0.000 0.000 0.250 181 N C 0.919 176.475 175.510 0.078 0.000 1.136 181 N CA -0.072 53.113 53.050 0.226 0.000 0.953 181 N CB 0.032 38.598 38.487 0.133 0.000 1.251 181 N HN 0.149 nan 8.380 nan 0.000 0.502 182 F N 3.747 123.552 119.950 -0.243 0.000 2.126 182 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 182 F C 1.822 177.403 175.800 -0.365 0.000 1.096 182 F CA 1.626 59.178 58.000 -0.748 0.000 1.255 182 F CB 0.134 38.788 39.000 -0.577 0.000 0.997 182 F HN 0.467 nan 8.300 nan 0.000 0.479 183 Q N 0.629 120.315 119.800 -0.190 0.000 2.030 183 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 183 Q C 1.973 177.846 176.000 -0.211 0.000 0.986 183 Q CA 2.158 57.834 55.803 -0.211 0.000 0.843 183 Q CB -0.883 27.820 28.738 -0.057 0.000 0.904 183 Q HN 0.378 nan 8.270 nan 0.000 0.420 184 D N -0.652 119.687 120.400 -0.101 0.000 2.117 184 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 184 D C 1.558 177.834 176.300 -0.040 0.000 0.987 184 D CA 0.742 54.717 54.000 -0.042 0.000 0.829 184 D CB -0.347 40.485 40.800 0.053 0.000 0.961 184 D HN 0.185 nan 8.370 nan 0.000 0.460 185 F N 1.141 120.974 119.950 -0.195 0.000 2.102 185 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 185 F C 2.080 177.754 175.800 -0.211 0.000 1.105 185 F CA 0.998 58.938 58.000 -0.100 0.000 1.239 185 F CB -0.013 38.752 39.000 -0.393 0.000 0.991 185 F HN -0.151 nan 8.300 nan 0.000 0.474 186 I N 0.773 121.152 120.570 -0.319 0.000 2.163 186 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 186 I C 2.422 178.344 176.117 -0.326 0.000 1.085 186 I CA 1.785 62.858 61.300 -0.377 0.000 1.347 186 I CB -1.522 36.111 38.000 -0.612 0.000 1.044 186 I HN 0.359 nan 8.210 nan 0.000 0.408 187 E N 1.112 121.134 120.200 -0.297 0.000 2.023 187 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 187 E C 2.272 178.670 176.600 -0.337 0.000 1.003 187 E CA 1.577 57.825 56.400 -0.253 0.000 0.809 187 E CB 0.106 29.693 29.700 -0.189 0.000 0.755 187 E HN 0.255 nan 8.360 nan 0.000 0.449 188 I N 1.628 121.925 120.570 -0.454 0.000 2.252 188 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 188 I C 2.800 178.326 176.117 -0.986 0.000 1.102 188 I CA 1.492 62.351 61.300 -0.735 0.000 1.385 188 I CB -1.647 35.750 38.000 -1.006 0.000 1.064 188 I HN 0.234 nan 8.210 nan 0.000 0.414 189 S N 0.881 115.975 115.700 -1.009 0.000 2.382 189 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 189 S C 1.705 176.051 174.600 -0.423 0.000 1.027 189 S CA 1.541 59.241 58.200 -0.833 0.000 0.991 189 S CB -1.002 61.804 63.200 -0.657 0.000 0.823 189 S HN 0.527 nan 8.310 nan 0.000 0.469 190 N N 1.434 119.945 118.700 -0.315 0.000 2.171 190 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 190 N C 1.908 177.315 175.510 -0.171 0.000 1.021 190 N CA 0.985 53.934 53.050 -0.168 0.000 0.854 190 N CB -0.178 38.226 38.487 -0.137 0.000 0.994 190 N HN 0.469 nan 8.380 nan 0.000 0.426 191 K N 1.753 122.008 120.400 -0.242 0.000 2.152 191 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 191 K C 1.826 178.313 176.600 -0.188 0.000 1.048 191 K CA 1.150 57.315 56.287 -0.204 0.000 0.933 191 K CB -0.073 32.285 32.500 -0.238 0.000 0.721 191 K HN 0.367 nan 8.250 nan 0.000 0.447 192 I N -2.513 117.904 120.570 -0.255 0.000 3.860 192 I HA 0.139 4.309 4.170 -0.000 0.000 0.319 192 I C -0.002 176.083 176.117 -0.054 0.000 1.279 192 I CA -0.413 60.779 61.300 -0.180 0.000 1.220 192 I CB 0.552 38.383 38.000 -0.282 0.000 1.027 192 I HN -0.168 nan 8.210 nan 0.000 0.428 193 S N 1.936 117.621 115.700 -0.025 0.000 2.586 193 S HA 0.614 5.084 4.470 -0.000 0.000 0.274 193 S C 0.496 175.145 174.600 0.081 0.000 1.281 193 S CA -0.096 58.163 58.200 0.098 0.000 1.035 193 S CB 1.350 64.641 63.200 0.153 0.000 0.962 193 S HN 0.587 nan 8.310 nan 0.000 0.512 194 S N 1.115 116.882 115.700 0.112 0.000 2.565 194 S HA 0.601 5.071 4.470 -0.000 0.000 0.274 194 S C 1.365 176.032 174.600 0.111 0.000 1.309 194 S CA -0.229 58.019 58.200 0.079 0.000 1.043 194 S CB -0.020 63.208 63.200 0.047 0.000 0.939 194 S HN 0.840 nan 8.310 nan 0.000 0.504 195 S N 1.360 117.095 115.700 0.059 0.000 2.355 195 S HA 0.342 4.812 4.470 -0.000 0.000 0.222 195 S C 1.386 175.984 174.600 -0.002 0.000 1.031 195 S CA 1.805 60.040 58.200 0.059 0.000 0.993 195 S CB -0.289 62.919 63.200 0.014 0.000 0.859 195 S HN 1.552 nan 8.310 nan 0.000 0.453 196 R N 2.153 122.614 120.500 -0.064 0.000 2.467 196 R HA 0.638 4.978 4.340 -0.000 0.000 0.299 196 R C -3.184 173.044 176.300 -0.121 0.000 1.120 196 R CA -1.769 54.225 56.100 -0.176 0.000 0.940 196 R CB -0.231 29.967 30.300 -0.169 0.000 1.161 196 R HN 0.445 nan 8.270 nan 0.000 0.506 197 P HA 0.171 nan 4.420 nan 0.000 0.271 197 P C -0.075 177.143 177.300 -0.136 0.000 1.216 197 P CA -0.451 62.603 63.100 -0.077 0.000 0.776 197 P CB 1.242 32.918 31.700 -0.041 0.000 0.881 198 R N 1.535 121.961 120.500 -0.124 0.000 2.062 198 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 198 R C 0.471 176.504 176.300 -0.446 0.000 1.128 198 R CA 1.424 57.398 56.100 -0.210 0.000 0.960 198 R CB -0.694 29.583 30.300 -0.039 0.000 0.855 198 R HN 0.688 nan 8.270 nan 0.000 0.432 199 H N -1.936 117.056 119.070 -0.130 0.000 2.946 199 H HA 0.421 4.977 4.556 -0.000 0.000 0.365 199 H C -1.021 174.198 175.328 -0.182 0.000 1.197 199 H CA -0.860 55.116 56.048 -0.121 0.000 1.131 199 H CB 1.413 31.113 29.762 -0.104 0.000 1.849 199 H HN -0.172 nan 8.280 nan 0.000 0.555 200 I N 2.643 123.179 120.570 -0.057 0.000 2.336 200 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 200 I C -2.182 173.822 176.117 -0.188 0.000 0.991 200 I CA -3.016 58.137 61.300 -0.245 0.000 1.227 200 I CB 1.390 39.290 38.000 -0.166 0.000 1.366 200 I HN 0.428 nan 8.210 nan 0.000 0.466 201 P HA 0.176 nan 4.420 nan 0.000 0.256 201 P C -0.922 176.423 177.300 0.075 0.000 1.688 201 P CA -0.172 62.839 63.100 -0.148 0.000 1.162 201 P CB -0.009 31.399 31.700 -0.486 0.000 1.870 202 L N 4.317 125.590 121.223 0.083 0.000 2.307 202 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 202 L C -0.894 175.998 176.870 0.036 0.000 1.023 202 L CA -0.384 54.499 54.840 0.071 0.000 0.810 202 L CB 0.765 42.859 42.059 0.058 0.000 1.231 202 L HN 0.055 nan 8.230 nan 0.000 0.423 203 I N 6.712 127.252 120.570 -0.050 0.000 2.418 203 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 203 I C -0.355 175.790 176.117 0.045 0.000 1.008 203 I CA -0.405 60.860 61.300 -0.058 0.000 1.104 203 I CB 1.576 39.438 38.000 -0.229 0.000 1.264 203 I HN 0.555 nan 8.210 nan 0.000 0.438 204 I N 6.006 126.613 120.570 0.061 0.000 2.362 204 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 204 I C 0.022 176.177 176.117 0.065 0.000 0.994 204 I CA -0.466 60.875 61.300 0.069 0.000 1.158 204 I CB 1.344 39.379 38.000 0.058 0.000 1.315 204 I HN 0.463 nan 8.210 nan 0.000 0.451 205 Q N 3.077 122.913 119.800 0.060 0.000 2.345 205 Q HA 0.391 4.731 4.340 -0.000 0.000 0.268 205 Q C -0.354 175.646 176.000 0.001 0.000 1.054 205 Q CA -0.691 55.124 55.803 0.019 0.000 0.835 205 Q CB 2.771 31.506 28.738 -0.005 0.000 1.339 205 Q HN 0.498 nan 8.270 nan 0.000 0.447 206 T N 1.271 115.815 114.554 -0.017 0.000 3.375 206 T HA 0.273 4.623 4.350 -0.000 0.000 0.363 206 T C -0.041 174.635 174.700 -0.040 0.000 1.837 206 T CA 0.306 62.397 62.100 -0.016 0.000 1.445 206 T CB -0.450 68.415 68.868 -0.005 0.000 1.089 206 T HN 0.758 nan 8.240 nan 0.000 0.722 207 S N 1.535 117.201 115.700 -0.057 0.000 3.109 207 S HA -0.225 4.245 4.470 -0.000 0.000 0.632 207 S C 1.216 175.754 174.600 -0.103 0.000 2.927 207 S CA 1.154 59.303 58.200 -0.085 0.000 3.233 207 S CB -1.455 61.703 63.200 -0.070 0.000 0.325 207 S HN 1.514 nan 8.310 nan 0.000 1.720 214 R N 1.501 121.981 120.500 -0.033 0.000 3.119 214 R HA 0.563 4.903 4.340 -0.000 0.000 0.294 214 R C -1.885 174.410 176.300 -0.009 0.000 1.267 214 R CA -0.126 55.964 56.100 -0.015 0.000 1.078 214 R CB 0.623 30.919 30.300 -0.007 0.000 1.320 214 R HN 0.450 nan 8.270 nan 0.000 0.380 215 I N 1.013 121.582 120.570 -0.001 0.000 2.793 215 I HA 0.580 4.750 4.170 -0.000 0.000 0.313 215 I C 0.060 176.193 176.117 0.027 0.000 0.998 215 I CA -1.013 60.298 61.300 0.019 0.000 1.140 215 I CB 2.067 40.089 38.000 0.037 0.000 1.327 215 I HN 0.438 nan 8.210 nan 0.000 0.491 216 S N 2.209 117.930 115.700 0.036 0.000 2.562 216 S HA 0.251 4.721 4.470 -0.000 0.000 0.274 216 S C -1.097 173.522 174.600 0.031 0.000 1.160 216 S CA -0.557 57.662 58.200 0.032 0.000 0.933 216 S CB 1.448 64.669 63.200 0.036 0.000 1.100 216 S HN 0.686 nan 8.310 nan 0.000 0.468 217 Q N 3.909 123.725 119.800 0.026 0.000 2.831 217 Q HA 0.387 4.727 4.340 -0.000 0.000 0.366 217 Q C -2.474 173.548 176.000 0.037 0.000 0.899 217 Q CA -1.706 54.113 55.803 0.027 0.000 0.987 217 Q CB 0.359 29.106 28.738 0.015 0.000 1.382 217 Q HN 0.428 nan 8.270 nan 0.000 0.403 218 P HA -0.006 nan 4.420 nan 0.000 0.269 218 P C -0.725 176.602 177.300 0.046 0.000 1.217 218 P CA 0.137 63.263 63.100 0.043 0.000 0.783 218 P CB 0.578 32.308 31.700 0.051 0.000 0.898 219 T N -0.659 113.922 114.554 0.046 0.000 2.762 219 T HA 0.560 4.910 4.350 -0.000 0.000 0.303 219 T C -0.107 174.661 174.700 0.113 0.000 0.977 219 T CA -0.553 61.582 62.100 0.059 0.000 0.961 219 T CB -0.548 68.332 68.868 0.020 0.000 0.944 219 T HN 0.043 nan 8.240 nan 0.000 0.481 220 I N 3.176 123.826 120.570 0.133 0.000 2.359 220 I HA 0.349 4.519 4.170 -0.000 0.000 0.284 220 I C 0.641 176.811 176.117 0.088 0.000 1.018 220 I CA -0.285 61.075 61.300 0.099 0.000 1.173 220 I CB 1.513 39.550 38.000 0.062 0.000 1.326 220 I HN 0.681 nan 8.210 nan 0.000 0.462 221 S N 5.631 121.340 115.700 0.014 0.000 2.580 221 S HA 0.381 4.850 4.470 -0.000 0.000 0.274 221 S C 0.914 175.383 174.600 -0.219 0.000 1.329 221 S CA -0.301 57.727 58.200 -0.286 0.000 1.036 221 S CB 0.515 63.575 63.200 -0.232 0.000 0.919 221 S HN 0.542 nan 8.310 nan 0.000 0.515 222 M N 2.414 121.834 119.600 -0.300 0.000 2.292 222 M HA 0.140 4.620 4.480 -0.000 0.000 0.286 222 M C 0.396 176.588 176.300 -0.180 0.000 1.002 222 M CA 0.164 55.354 55.300 -0.183 0.000 1.029 222 M CB -0.614 31.889 32.600 -0.163 0.000 1.537 222 M HN 0.502 nan 8.290 nan 0.000 0.543 223 T N 1.791 116.214 114.554 -0.219 0.000 2.792 223 T HA 0.277 4.627 4.350 -0.000 0.000 0.286 223 T C 1.249 175.882 174.700 -0.112 0.000 0.970 223 T CA 1.122 63.124 62.100 -0.163 0.000 1.187 223 T CB 0.054 68.826 68.868 -0.161 0.000 0.915 223 T HN 0.713 nan 8.240 nan 0.000 0.529 224 G N 2.039 110.781 108.800 -0.096 0.000 2.203 224 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.263 224 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.263 224 G C 0.237 175.102 174.900 -0.059 0.000 1.012 224 G CA 0.422 45.480 45.100 -0.070 0.000 0.749 224 G HN 1.434 nan 8.290 nan 0.000 0.512 225 V N -4.516 115.357 119.914 -0.067 0.000 3.202 225 V HA 0.839 4.959 4.120 -0.000 0.000 0.306 225 V C -0.202 175.868 176.094 -0.040 0.000 1.283 225 V CA -0.777 61.497 62.300 -0.043 0.000 1.065 225 V CB 2.217 34.020 31.823 -0.034 0.000 1.079 225 V HN 0.367 nan 8.190 nan 0.000 0.448 226 N N 0.969 119.664 118.700 -0.007 0.000 2.716 226 N HA 0.463 5.203 4.740 -0.000 0.000 0.245 226 N C -2.904 172.635 175.510 0.049 0.000 1.495 226 N CA -0.922 52.140 53.050 0.020 0.000 0.759 226 N CB 1.424 39.926 38.487 0.024 0.000 1.261 226 N HN 0.663 nan 8.380 nan 0.000 0.515 227 P HA 0.050 nan 4.420 nan 0.000 0.267 227 P C -0.262 177.094 177.300 0.093 0.000 1.200 227 P CA 0.229 63.369 63.100 0.067 0.000 0.772 227 P CB 1.057 32.793 31.700 0.060 0.000 0.855 228 T N 1.569 116.186 114.554 0.105 0.000 2.944 228 T HA 0.193 4.543 4.350 -0.000 0.000 0.284 228 T C 1.195 175.992 174.700 0.162 0.000 1.010 228 T CA -0.474 61.704 62.100 0.131 0.000 1.025 228 T CB 0.513 69.468 68.868 0.144 0.000 1.079 228 T HN 0.122 nan 8.240 nan 0.000 0.516 229 L N 2.329 123.665 121.223 0.188 0.000 2.083 229 L HA 0.064 4.404 4.340 -0.000 0.000 0.209 229 L C 2.453 179.619 176.870 0.493 0.000 1.083 229 L CA 1.741 56.734 54.840 0.256 0.000 0.752 229 L CB -0.466 41.660 42.059 0.113 0.000 0.899 229 L HN 0.471 nan 8.230 nan 0.000 0.433 230 K N -0.367 120.314 120.400 0.469 0.000 2.211 230 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 230 K C 1.480 178.153 176.600 0.122 0.000 1.050 230 K CA 1.151 57.600 56.287 0.269 0.000 0.945 230 K CB -0.170 32.428 32.500 0.163 0.000 0.732 230 K HN 0.327 nan 8.250 nan 0.000 0.451 231 D N 0.671 121.153 120.400 0.138 0.000 2.178 231 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 231 D C 1.453 177.803 176.300 0.084 0.000 0.980 231 D CA 1.089 55.141 54.000 0.087 0.000 0.842 231 D CB 0.080 40.930 40.800 0.083 0.000 0.948 231 D HN 0.528 nan 8.370 nan 0.000 0.472 232 I N -1.498 119.148 120.570 0.128 0.000 3.736 232 I HA 0.241 4.411 4.170 -0.000 0.000 0.338 232 I C 1.064 177.271 176.117 0.151 0.000 1.558 232 I CA -0.310 61.060 61.300 0.117 0.000 1.147 232 I CB 0.017 38.085 38.000 0.113 0.000 1.275 232 I HN -0.207 nan 8.210 nan 0.000 0.454 233 E N 1.151 121.432 120.200 0.136 0.000 2.333 233 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 233 E C 1.882 178.525 176.600 0.073 0.000 1.007 233 E CA 1.033 57.505 56.400 0.121 0.000 0.845 233 E CB -0.308 29.298 29.700 -0.157 0.000 0.766 233 E HN 0.595 nan 8.360 nan 0.000 0.507 234 G N 0.762 109.591 108.800 0.049 0.000 2.848 234 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.208 234 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.208 234 G C 0.423 175.354 174.900 0.052 0.000 1.152 234 G CA 0.647 45.769 45.100 0.036 0.000 0.789 234 G HN 0.190 nan 8.290 nan 0.000 0.531 235 D N -0.594 119.851 120.400 0.076 0.000 2.454 235 D HA 0.197 4.837 4.640 -0.000 0.000 0.219 235 D C 1.236 177.589 176.300 0.088 0.000 1.081 235 D CA -0.265 53.779 54.000 0.073 0.000 0.867 235 D CB 0.734 41.578 40.800 0.074 0.000 1.054 235 D HN 0.277 nan 8.370 nan 0.000 0.500 248 V N 0.122 120.135 119.914 0.166 0.000 2.864 248 V HA 0.910 5.030 4.120 -0.000 0.000 0.314 248 V C -0.059 176.190 176.094 0.258 0.000 1.073 248 V CA -0.721 61.694 62.300 0.192 0.000 0.956 248 V CB 1.686 33.635 31.823 0.210 0.000 1.023 248 V HN 0.953 nan 8.190 nan 0.000 0.435 249 M N 3.717 123.399 119.600 0.137 0.000 2.294 249 M HA 0.721 5.200 4.480 -0.000 0.000 0.335 249 M C -1.291 174.984 176.300 -0.043 0.000 1.079 249 M CA -0.734 54.602 55.300 0.060 0.000 0.982 249 M CB 1.619 34.238 32.600 0.031 0.000 1.651 249 M HN 0.459 nan 8.290 nan 0.000 0.437 250 V N 6.584 126.374 119.914 -0.207 0.000 2.385 250 V HA 0.330 4.450 4.120 -0.000 0.000 0.269 250 V C 0.005 175.994 176.094 -0.174 0.000 1.043 250 V CA -0.511 61.626 62.300 -0.272 0.000 0.906 250 V CB 0.676 32.153 31.823 -0.577 0.000 0.995 250 V HN 0.643 nan 8.190 nan 0.000 0.467 251 I N 4.511 125.021 120.570 -0.100 0.000 2.377 251 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 251 I C -0.075 176.021 176.117 -0.035 0.000 0.987 251 I CA -0.177 61.086 61.300 -0.061 0.000 1.185 251 I CB 1.390 39.365 38.000 -0.042 0.000 1.341 251 I HN 0.680 nan 8.210 nan 0.000 0.455 252 C N 6.985 126.272 119.300 -0.021 0.000 2.551 252 C HA 0.358 4.818 4.460 -0.000 0.000 0.332 252 C C 0.206 175.215 174.990 0.030 0.000 1.139 252 C CA -0.159 58.870 59.018 0.017 0.000 1.328 252 C CB 0.983 28.723 27.740 0.001 0.000 1.903 252 C HN 0.906 nan 8.230 nan 0.000 0.459 253 Q N 3.377 123.214 119.800 0.061 0.000 2.475 253 Q HA -0.202 4.138 4.340 -0.000 0.000 0.280 253 Q C 1.100 177.123 176.000 0.038 0.000 1.234 253 Q CA 1.662 57.498 55.803 0.055 0.000 0.873 253 Q CB -1.696 27.072 28.738 0.050 0.000 1.256 253 Q HN 2.120 nan 8.270 nan 0.000 0.475 254 G N -0.311 108.517 108.800 0.047 0.000 2.168 254 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 254 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 254 G C 0.355 175.272 174.900 0.028 0.000 0.977 254 G CA 0.780 45.914 45.100 0.056 0.000 0.659 254 G HN 0.739 nan 8.290 nan 0.000 0.533 255 I N -3.438 117.137 120.570 0.007 0.000 3.002 255 I HA 0.816 4.986 4.170 -0.000 0.000 0.310 255 I C -0.017 176.083 176.117 -0.028 0.000 1.087 255 I CA -1.531 59.766 61.300 -0.005 0.000 1.017 255 I CB 1.841 39.837 38.000 -0.007 0.000 1.226 255 I HN 0.045 nan 8.210 nan 0.000 0.443 256 E N 3.131 123.313 120.200 -0.031 0.000 2.338 256 E HA 0.305 4.655 4.350 -0.000 0.000 0.272 256 E C -1.216 175.332 176.600 -0.087 0.000 1.029 256 E CA -0.575 55.791 56.400 -0.057 0.000 0.872 256 E CB 0.950 30.630 29.700 -0.033 0.000 1.015 256 E HN 0.430 nan 8.360 nan 0.000 0.417 257 I N 5.995 126.475 120.570 -0.150 0.000 2.404 257 I HA 0.304 4.474 4.170 -0.000 0.000 0.293 257 I C -2.161 173.801 176.117 -0.258 0.000 0.992 257 I CA -2.845 58.342 61.300 -0.189 0.000 1.149 257 I CB 0.902 38.776 38.000 -0.210 0.000 1.315 257 I HN 0.442 nan 8.210 nan 0.000 0.446 258 P HA 0.059 nan 4.420 nan 0.000 0.271 258 P C 0.322 177.464 177.300 -0.263 0.000 1.216 258 P CA 0.043 62.986 63.100 -0.261 0.000 0.771 258 P CB 0.467 31.872 31.700 -0.493 0.000 0.864 259 W N 1.171 122.424 121.300 -0.078 0.000 2.392 259 W HA -0.154 4.506 4.660 -0.000 0.000 0.279 259 W C 1.956 178.480 176.519 0.007 0.000 1.225 259 W CA 1.243 58.583 57.345 -0.010 0.000 1.233 259 W CB -0.618 28.871 29.460 0.049 0.000 1.122 259 W HN 0.629 nan 8.180 nan 0.000 0.561 260 H N -2.743 116.469 119.070 0.236 0.000 2.547 260 H HA 0.204 4.760 4.556 -0.000 0.000 0.266 260 H C 0.928 176.320 175.328 0.107 0.000 0.988 260 H CA -0.087 56.056 56.048 0.157 0.000 1.147 260 H CB -0.608 29.224 29.762 0.116 0.000 1.365 260 H HN 0.011 nan 8.280 nan 0.000 0.589 261 M N 1.770 121.286 119.600 -0.139 0.000 2.243 261 M HA 0.178 4.658 4.480 -0.000 0.000 0.341 261 M C -0.652 175.667 176.300 0.032 0.000 1.130 261 M CA -0.421 54.833 55.300 -0.077 0.000 1.162 261 M CB 0.761 33.277 32.600 -0.139 0.000 1.497 261 M HN 0.286 nan 8.290 nan 0.000 0.456 262 L N 4.853 126.112 121.223 0.060 0.000 2.416 262 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 262 L C 1.262 178.187 176.870 0.092 0.000 1.161 262 L CA -0.225 54.672 54.840 0.095 0.000 0.845 262 L CB 0.576 42.706 42.059 0.118 0.000 1.119 262 L HN 0.886 nan 8.230 nan 0.000 0.464 263 L N 2.734 124.025 121.223 0.114 0.000 2.012 263 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 263 L C 2.251 179.221 176.870 0.166 0.000 1.073 263 L CA 1.719 56.632 54.840 0.121 0.000 0.748 263 L CB -0.223 41.905 42.059 0.116 0.000 0.891 263 L HN 0.719 nan 8.230 nan 0.000 0.431 264 Y N 0.750 121.098 120.300 0.080 0.000 2.165 264 Y HA -0.322 4.228 4.550 -0.000 0.000 0.286 264 Y C 2.375 178.357 175.900 0.137 0.000 1.155 264 Y CA 1.895 60.060 58.100 0.108 0.000 1.164 264 Y CB -0.439 38.061 38.460 0.067 0.000 0.978 264 Y HN 0.310 nan 8.280 nan 0.000 0.513 265 D N 0.149 120.535 120.400 -0.023 0.000 2.084 265 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 265 D C 2.475 178.716 176.300 -0.098 0.000 0.990 265 D CA 1.397 55.336 54.000 -0.101 0.000 0.826 265 D CB -0.408 40.397 40.800 0.008 0.000 0.971 265 D HN 0.398 nan 8.370 nan 0.000 0.453 266 L N 0.159 121.368 121.223 -0.023 0.000 1.990 266 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 266 L C 2.564 179.424 176.870 -0.017 0.000 1.072 266 L CA 1.626 56.459 54.840 -0.012 0.000 0.755 266 L CB -0.516 41.552 42.059 0.016 0.000 0.889 266 L HN 0.154 nan 8.230 nan 0.000 0.432 267 Y N 0.398 120.651 120.300 -0.079 0.000 2.097 267 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 267 Y C 2.805 178.648 175.900 -0.094 0.000 1.152 267 Y CA 2.087 60.148 58.100 -0.066 0.000 1.136 267 Y CB -0.410 38.021 38.460 -0.049 0.000 0.975 267 Y HN 0.156 nan 8.280 nan 0.000 0.498 268 S N -0.070 115.449 115.700 -0.301 0.000 2.399 268 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 268 S C 1.757 176.236 174.600 -0.201 0.000 1.022 268 S CA 1.792 59.799 58.200 -0.321 0.000 0.983 268 S CB -0.183 62.750 63.200 -0.446 0.000 0.803 268 S HN 0.481 nan 8.310 nan 0.000 0.480 269 K N 0.260 120.570 120.400 -0.150 0.000 2.214 269 K HA 0.291 4.611 4.320 -0.000 0.000 0.201 269 K C 1.216 177.802 176.600 -0.023 0.000 1.049 269 K CA 0.462 56.717 56.287 -0.053 0.000 0.978 269 K CB 0.114 32.596 32.500 -0.029 0.000 0.842 269 K HN 0.214 nan 8.250 nan 0.000 0.474 270 L N 2.173 123.367 121.223 -0.048 0.000 2.728 270 L HA 0.222 4.562 4.340 -0.000 0.000 0.238 270 L C 0.409 177.287 176.870 0.014 0.000 1.143 270 L CA -0.386 54.457 54.840 0.005 0.000 0.937 270 L CB -0.145 41.924 42.059 0.016 0.000 1.225 270 L HN 0.160 nan 8.230 nan 0.000 0.507 271 R N 0.128 120.560 120.500 -0.113 0.000 2.756 271 R HA 0.176 4.515 4.340 -0.000 0.000 0.264 271 R C -0.001 176.377 176.300 0.130 0.000 1.026 271 R CA -0.135 55.903 56.100 -0.102 0.000 1.121 271 R CB 0.343 30.320 30.300 -0.537 0.000 0.999 271 R HN -0.111 nan 8.270 nan 0.000 0.449 272 S N 1.264 117.122 115.700 0.263 0.000 2.645 272 S HA 0.080 4.550 4.470 -0.000 0.000 0.266 272 S C 0.777 175.657 174.600 0.466 0.000 1.258 272 S CA -0.592 57.846 58.200 0.396 0.000 0.990 272 S CB 0.399 63.910 63.200 0.519 0.000 0.967 272 S HN 0.700 nan 8.310 nan 0.000 0.556 273 F N 1.222 121.401 119.950 0.382 0.000 2.449 273 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 273 F C 1.320 177.671 175.800 0.918 0.000 1.092 273 F CA 1.061 59.442 58.000 0.636 0.000 1.446 273 F CB -0.340 38.822 39.000 0.270 0.000 1.084 273 F HN 0.524 nan 8.300 nan 0.000 0.567 274 D N -0.553 119.735 120.400 -0.187 0.000 2.349 274 D HA 0.203 4.843 4.640 -0.000 0.000 0.214 274 D C 1.859 177.576 176.300 -0.972 0.000 1.063 274 D CA 0.562 54.313 54.000 -0.416 0.000 0.847 274 D CB 0.045 40.713 40.800 -0.220 0.000 0.933 274 D HN 0.440 nan 8.370 nan 0.000 0.513 275 G N -0.681 107.677 108.800 -0.737 0.000 2.213 275 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.236 275 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.236 275 G C -0.018 174.560 174.900 -0.537 0.000 0.991 275 G CA -0.076 44.308 45.100 -1.194 0.000 0.629 275 G HN 0.309 nan 8.290 nan 0.000 0.517 276 F N 0.304 120.099 119.950 -0.258 0.000 2.378 276 F HA 0.723 5.250 4.527 -0.000 0.000 0.325 276 F C 0.693 176.418 175.800 -0.125 0.000 1.097 276 F CA -0.888 56.983 58.000 -0.215 0.000 1.079 276 F CB 1.358 40.043 39.000 -0.526 0.000 1.240 276 F HN 0.004 nan 8.300 nan 0.000 0.519 277 L N 3.232 124.524 121.223 0.116 0.000 2.287 277 L HA 0.429 4.768 4.340 -0.000 0.000 0.287 277 L C -1.621 175.240 176.870 -0.016 0.000 1.022 277 L CA -0.594 54.324 54.840 0.130 0.000 0.814 277 L CB 0.736 42.953 42.059 0.264 0.000 1.217 277 L HN 0.567 nan 8.230 nan 0.000 0.420 278 Y N 5.023 125.419 120.300 0.160 0.000 2.360 278 Y HA 0.500 5.050 4.550 -0.000 0.000 0.337 278 Y C 0.174 176.115 175.900 0.069 0.000 1.039 278 Y CA -0.810 57.364 58.100 0.122 0.000 1.109 278 Y CB 1.861 40.400 38.460 0.132 0.000 1.201 278 Y HN 0.301 nan 8.280 nan 0.000 0.458 279 I N 2.519 123.199 120.570 0.183 0.000 2.545 279 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 279 I C -0.438 175.718 176.117 0.065 0.000 1.040 279 I CA -0.739 60.609 61.300 0.080 0.000 1.068 279 I CB 2.020 40.036 38.000 0.026 0.000 1.251 279 I HN 0.568 nan 8.210 nan 0.000 0.424 280 T N 6.427 120.994 114.554 0.021 0.000 2.809 280 T HA 0.520 4.870 4.350 -0.000 0.000 0.284 280 T C -0.362 174.328 174.700 -0.017 0.000 0.992 280 T CA -0.462 61.637 62.100 -0.001 0.000 0.957 280 T CB 1.425 70.277 68.868 -0.026 0.000 0.942 280 T HN 0.086 nan 8.240 nan 0.000 0.439 281 L N 4.611 125.833 121.223 -0.002 0.000 2.276 281 L HA 0.653 4.993 4.340 -0.000 0.000 0.286 281 L C -0.115 176.758 176.870 0.005 0.000 1.061 281 L CA -0.371 54.477 54.840 0.014 0.000 0.807 281 L CB 1.124 43.212 42.059 0.048 0.000 1.177 281 L HN 0.557 nan 8.230 nan 0.000 0.429 282 V N 2.553 122.473 119.914 0.010 0.000 2.686 282 V HA 0.713 4.833 4.120 -0.000 0.000 0.306 282 V C -2.682 173.427 176.094 0.024 0.000 1.065 282 V CA -2.160 60.142 62.300 0.002 0.000 0.894 282 V CB 1.741 33.551 31.823 -0.021 0.000 1.004 282 V HN 0.534 nan 8.190 nan 0.000 0.424 283 P HA 0.602 nan 4.420 nan 0.000 0.271 283 P C 0.685 178.003 177.300 0.030 0.000 1.233 283 P CA 1.896 65.015 63.100 0.031 0.000 0.789 283 P CB 0.380 32.092 31.700 0.020 0.000 0.951 284 I N 0.000 120.592 120.570 0.037 0.000 2.984 284 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 284 I CA 0.000 61.321 61.300 0.035 0.000 1.566 284 I CB 0.000 38.014 38.000 0.023 0.000 1.214 284 I HN 0.000 nan 8.210 nan 0.000 0.494