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 2eik_1_C DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.312 175.328 -0.027 0.000 0.993 3 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 3 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 4 Q N 1.793 121.360 119.800 -0.388 0.000 2.306 4 Q HA 0.335 4.675 4.340 -0.000 0.000 0.241 4 Q C -0.161 175.466 176.000 -0.622 0.000 0.948 4 Q CA -0.039 55.496 55.803 -0.447 0.000 0.886 4 Q CB 1.549 29.975 28.738 -0.520 0.000 1.227 4 Q HN 0.616 nan 8.270 nan 0.000 0.457 5 T N -1.536 112.779 114.554 -0.398 0.000 3.296 5 T HA 0.235 4.585 4.350 -0.000 0.000 0.285 5 T C -0.617 173.986 174.700 -0.163 0.000 1.014 5 T CA -0.322 61.617 62.100 -0.267 0.000 0.920 5 T CB -0.490 68.307 68.868 -0.119 0.000 1.143 5 T HN 0.828 nan 8.240 nan 0.000 0.522 6 H N -1.382 117.654 119.070 -0.057 0.000 2.737 6 H HA 0.846 5.402 4.556 -0.000 0.000 0.358 6 H C 0.757 176.021 175.328 -0.106 0.000 1.187 6 H CA -0.972 55.057 56.048 -0.032 0.000 1.221 6 H CB 1.248 31.071 29.762 0.101 0.000 1.799 6 H HN -0.007 nan 8.280 nan 0.000 0.568 7 A N 0.413 123.197 122.820 -0.060 0.000 2.345 7 A HA 0.179 4.499 4.320 -0.000 0.000 0.225 7 A C -0.550 176.952 177.584 -0.137 0.000 1.243 7 A CA -0.314 51.621 52.037 -0.169 0.000 0.875 7 A CB -0.950 17.894 19.000 -0.259 0.000 0.929 7 A HN 0.512 nan 8.150 nan 0.000 0.502 8 Y N -0.700 119.890 120.300 0.483 0.000 2.298 8 Y HA 0.290 4.840 4.550 -0.000 0.000 0.329 8 Y C 0.864 176.985 175.900 0.368 0.000 1.293 8 Y CA -0.469 57.806 58.100 0.292 0.000 1.388 8 Y CB 0.291 38.780 38.460 0.047 0.000 1.309 8 Y HN 0.327 nan 8.280 nan 0.000 0.544 9 H N 3.257 122.517 119.070 0.317 0.000 2.640 9 H HA 0.291 4.847 4.556 -0.000 0.000 0.297 9 H C -0.966 174.426 175.328 0.107 0.000 1.073 9 H CA -0.939 55.219 56.048 0.183 0.000 1.305 9 H CB 0.449 30.298 29.762 0.144 0.000 1.404 9 H HN 0.413 nan 8.280 nan 0.000 0.459 10 M N 6.047 125.719 119.600 0.120 0.000 2.108 10 M HA 0.148 4.628 4.480 -0.000 0.000 0.354 10 M C -0.433 175.706 176.300 -0.270 0.000 1.229 10 M CA -0.731 54.537 55.300 -0.053 0.000 1.081 10 M CB 1.181 33.814 32.600 0.055 0.000 1.606 10 M HN 0.265 nan 8.290 nan 0.000 0.467 11 V N 4.223 123.904 119.914 -0.389 0.000 2.607 11 V HA 0.224 4.344 4.120 -0.000 0.000 0.289 11 V C 0.693 176.668 176.094 -0.197 0.000 1.053 11 V CA -0.888 61.177 62.300 -0.391 0.000 0.996 11 V CB 0.849 32.446 31.823 -0.378 0.000 0.995 11 V HN 0.785 nan 8.190 nan 0.000 0.476 12 N N 3.949 122.563 118.700 -0.142 0.000 2.454 12 N HA 0.179 4.919 4.740 -0.000 0.000 0.254 12 N C -2.502 172.912 175.510 -0.160 0.000 1.228 12 N CA -1.022 51.961 53.050 -0.111 0.000 0.900 12 N CB 0.272 38.714 38.487 -0.075 0.000 1.089 12 N HN 0.509 nan 8.380 nan 0.000 0.449 13 P HA -0.052 nan 4.420 nan 0.000 0.260 13 P C -0.907 176.233 177.300 -0.268 0.000 1.172 13 P CA 0.530 63.518 63.100 -0.186 0.000 0.760 13 P CB 0.597 32.208 31.700 -0.148 0.000 0.773 14 S N 3.337 118.829 115.700 -0.346 0.000 2.526 14 S HA 0.573 5.043 4.470 -0.000 0.000 0.293 14 S C -1.808 172.432 174.600 -0.601 0.000 1.092 14 S CA -1.546 56.328 58.200 -0.543 0.000 0.980 14 S CB 1.099 63.949 63.200 -0.583 0.000 1.048 14 S HN 0.284 nan 8.310 nan 0.000 0.483 15 P HA 0.172 nan 4.420 nan 0.000 0.251 15 P C 0.704 177.735 177.300 -0.448 0.000 1.223 15 P CA 0.133 62.830 63.100 -0.673 0.000 0.796 15 P CB -0.001 31.211 31.700 -0.813 0.000 1.068 16 W N 1.134 122.273 121.300 -0.269 0.000 2.363 16 W HA -0.030 4.630 4.660 -0.000 0.000 0.296 16 W C -0.615 175.800 176.519 -0.173 0.000 1.212 16 W CA 0.078 57.272 57.345 -0.252 0.000 1.260 16 W CB -2.208 27.000 29.460 -0.419 0.000 1.131 16 W HN 0.122 nan 8.180 nan 0.000 0.530 17 P HA -0.209 nan 4.420 nan 0.000 0.215 17 P C 1.761 179.118 177.300 0.096 0.000 1.153 17 P CA 1.342 64.466 63.100 0.039 0.000 0.853 17 P CB -0.204 31.437 31.700 -0.097 0.000 0.788 18 L N -0.326 120.909 121.223 0.020 0.000 2.056 18 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 18 L C 2.187 179.106 176.870 0.083 0.000 1.078 18 L CA 2.511 57.370 54.840 0.032 0.000 0.749 18 L CB -1.800 40.247 42.059 -0.020 0.000 0.901 18 L HN 0.044 nan 8.230 nan 0.000 0.433 19 T N -3.730 110.906 114.554 0.136 0.000 2.867 19 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 19 T C 1.929 176.721 174.700 0.153 0.000 1.057 19 T CA 0.851 63.053 62.100 0.170 0.000 1.136 19 T CB -1.282 67.758 68.868 0.288 0.000 0.874 19 T HN 0.393 nan 8.240 nan 0.000 0.466 20 G N 1.195 110.112 108.800 0.195 0.000 2.402 20 G HA2 0.137 4.097 3.960 -0.000 0.000 0.216 20 G HA3 0.137 4.097 3.960 -0.000 0.000 0.216 20 G C 1.915 176.879 174.900 0.106 0.000 1.162 20 G CA 0.675 45.871 45.100 0.161 0.000 0.777 20 G HN 0.712 nan 8.290 nan 0.000 0.539 21 A N 0.547 123.433 122.820 0.109 0.000 1.898 21 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 21 A C 2.421 180.042 177.584 0.061 0.000 1.181 21 A CA 1.149 53.232 52.037 0.077 0.000 0.620 21 A CB -0.386 18.655 19.000 0.069 0.000 0.819 21 A HN 0.343 nan 8.150 nan 0.000 0.442 22 L N 0.346 121.606 121.223 0.062 0.000 2.093 22 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 22 L C 3.000 179.899 176.870 0.049 0.000 1.085 22 L CA 1.505 56.376 54.840 0.051 0.000 0.755 22 L CB -0.461 41.627 42.059 0.050 0.000 0.904 22 L HN 0.622 nan 8.230 nan 0.000 0.435 23 S N 0.119 115.851 115.700 0.053 0.000 2.423 23 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 23 S C 2.126 176.748 174.600 0.037 0.000 1.014 23 S CA 0.796 59.020 58.200 0.041 0.000 0.965 23 S CB -0.253 62.969 63.200 0.037 0.000 0.785 23 S HN 0.337 nan 8.310 nan 0.000 0.495 24 A N 1.781 124.626 122.820 0.043 0.000 1.898 24 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 24 A C 2.223 179.836 177.584 0.049 0.000 1.181 24 A CA 1.469 53.533 52.037 0.045 0.000 0.620 24 A CB -0.863 18.166 19.000 0.048 0.000 0.819 24 A HN 0.580 nan 8.150 nan 0.000 0.442 25 L N -0.158 121.094 121.223 0.048 0.000 2.056 25 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 25 L C 2.196 179.095 176.870 0.048 0.000 1.078 25 L CA 1.619 56.489 54.840 0.049 0.000 0.749 25 L CB -0.415 41.671 42.059 0.044 0.000 0.901 25 L HN 0.388 nan 8.230 nan 0.000 0.433 26 L N -1.379 119.868 121.223 0.041 0.000 2.093 26 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 26 L C 2.543 179.432 176.870 0.033 0.000 1.085 26 L CA 1.491 56.352 54.840 0.035 0.000 0.755 26 L CB -0.514 41.561 42.059 0.027 0.000 0.904 26 L HN 0.348 nan 8.230 nan 0.000 0.435 27 M N -0.596 119.024 119.600 0.032 0.000 2.200 27 M HA -0.125 4.355 4.480 -0.000 0.000 0.265 27 M C 2.454 178.780 176.300 0.043 0.000 1.066 27 M CA 2.125 57.441 55.300 0.026 0.000 1.127 27 M CB -0.589 32.028 32.600 0.029 0.000 1.379 27 M HN 0.412 nan 8.290 nan 0.000 0.420 28 T N -2.329 112.263 114.554 0.063 0.000 2.812 28 T HA -0.010 4.340 4.350 -0.000 0.000 0.264 28 T C 1.953 176.711 174.700 0.097 0.000 1.042 28 T CA 1.505 63.657 62.100 0.086 0.000 1.140 28 T CB -0.484 68.441 68.868 0.094 0.000 0.870 28 T HN 0.182 nan 8.240 nan 0.000 0.445 29 S N 1.578 117.332 115.700 0.089 0.000 2.359 29 S HA 0.018 4.488 4.470 -0.000 0.000 0.224 29 S C 2.452 177.122 174.600 0.115 0.000 1.035 29 S CA 1.301 59.563 58.200 0.104 0.000 1.018 29 S CB -1.215 62.031 63.200 0.076 0.000 0.876 29 S HN 0.769 nan 8.310 nan 0.000 0.448 30 G N 1.531 110.377 108.800 0.077 0.000 2.446 30 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 30 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 30 G C 1.357 176.302 174.900 0.074 0.000 1.168 30 G CA 0.741 45.881 45.100 0.067 0.000 0.771 30 G HN 0.432 nan 8.290 nan 0.000 0.551 31 L N 0.412 121.644 121.223 0.016 0.000 2.083 31 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 31 L C 3.218 179.997 176.870 -0.151 0.000 1.083 31 L CA 1.627 56.384 54.840 -0.138 0.000 0.752 31 L CB -0.625 41.350 42.059 -0.139 0.000 0.899 31 L HN 0.227 nan 8.230 nan 0.000 0.433 32 T N -0.846 113.779 114.554 0.118 0.000 2.737 32 T HA -0.225 4.125 4.350 -0.000 0.000 0.265 32 T C 1.811 176.737 174.700 0.377 0.000 1.038 32 T CA 1.274 63.564 62.100 0.317 0.000 1.144 32 T CB -0.161 68.906 68.868 0.332 0.000 0.866 32 T HN 0.094 nan 8.240 nan 0.000 0.434 33 M N -0.048 119.772 119.600 0.366 0.000 2.159 33 M HA 0.022 4.502 4.480 -0.000 0.000 0.263 33 M C 1.753 178.272 176.300 0.366 0.000 1.063 33 M CA 1.151 56.730 55.300 0.465 0.000 1.110 33 M CB -0.565 32.216 32.600 0.302 0.000 1.374 33 M HN 0.460 nan 8.290 nan 0.000 0.411 34 W N -0.375 120.946 121.300 0.035 0.000 2.407 34 W HA -0.155 4.505 4.660 -0.000 0.000 0.305 34 W C 1.658 178.197 176.519 0.033 0.000 1.196 34 W CA 1.339 58.666 57.345 -0.029 0.000 1.311 34 W CB -0.740 28.612 29.460 -0.180 0.000 1.135 34 W HN 0.182 nan 8.180 nan 0.000 0.514 35 F N -0.736 119.060 119.950 -0.256 0.000 2.234 35 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 35 F C 2.452 177.814 175.800 -0.730 0.000 1.087 35 F CA 1.704 59.338 58.000 -0.609 0.000 1.340 35 F CB -1.105 37.553 39.000 -0.570 0.000 1.031 35 F HN 0.081 nan 8.300 nan 0.000 0.500 36 H N -3.764 115.217 119.070 -0.148 0.000 2.927 36 H HA 0.188 4.744 4.556 -0.000 0.000 0.255 36 H C 0.615 175.541 175.328 -0.670 0.000 0.974 36 H CA 0.431 56.157 56.048 -0.537 0.000 1.199 36 H CB 0.187 29.364 29.762 -0.976 0.000 1.447 36 H HN 0.135 nan 8.280 nan 0.000 0.467 37 F N 0.848 120.908 119.950 0.184 0.000 2.791 37 F HA 0.214 4.741 4.527 -0.000 0.000 0.308 37 F C 0.554 176.421 175.800 0.112 0.000 1.138 37 F CA -0.945 57.133 58.000 0.130 0.000 1.294 37 F CB -0.253 38.821 39.000 0.123 0.000 0.975 37 F HN -0.150 nan 8.300 nan 0.000 0.512 38 N N 2.029 120.834 118.700 0.174 0.000 2.726 38 N HA -0.265 4.475 4.740 -0.000 0.000 0.287 38 N C -0.519 175.127 175.510 0.227 0.000 1.052 38 N CA 0.838 53.989 53.050 0.169 0.000 0.805 38 N CB -0.530 38.022 38.487 0.108 0.000 0.944 38 N HN 0.321 nan 8.380 nan 0.000 0.574 39 S N 1.408 117.282 115.700 0.290 0.000 2.562 39 S HA 0.489 4.959 4.470 -0.000 0.000 0.274 39 S C 0.280 175.017 174.600 0.229 0.000 1.160 39 S CA -0.759 57.578 58.200 0.228 0.000 0.933 39 S CB 0.835 64.144 63.200 0.182 0.000 1.100 39 S HN 0.286 nan 8.310 nan 0.000 0.468 40 M N 3.004 122.672 119.600 0.114 0.000 2.356 40 M HA 0.118 4.598 4.480 -0.000 0.000 0.262 40 M C 1.387 177.670 176.300 -0.029 0.000 1.097 40 M CA -0.055 55.231 55.300 -0.023 0.000 0.991 40 M CB -0.077 32.417 32.600 -0.176 0.000 1.450 40 M HN 0.697 nan 8.290 nan 0.000 0.495 41 T N 1.641 116.206 114.554 0.019 0.000 2.652 41 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 41 T C 1.797 176.499 174.700 0.003 0.000 1.039 41 T CA 1.386 63.491 62.100 0.009 0.000 1.153 41 T CB -0.184 68.700 68.868 0.026 0.000 0.863 41 T HN 0.363 nan 8.240 nan 0.000 0.428 42 L N 0.210 121.446 121.223 0.022 0.000 2.017 42 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 42 L C 2.495 179.365 176.870 -0.001 0.000 1.073 42 L CA 0.883 55.735 54.840 0.021 0.000 0.745 42 L CB -0.479 41.607 42.059 0.045 0.000 0.894 42 L HN 0.229 nan 8.230 nan 0.000 0.432 43 L N -0.690 120.520 121.223 -0.021 0.000 2.042 43 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 43 L C 2.500 179.323 176.870 -0.078 0.000 1.076 43 L CA 1.848 56.648 54.840 -0.067 0.000 0.749 43 L CB -0.449 41.520 42.059 -0.150 0.000 0.893 43 L HN 0.186 nan 8.230 nan 0.000 0.432 44 M N -0.904 118.649 119.600 -0.078 0.000 2.086 44 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 44 M C 2.418 178.693 176.300 -0.041 0.000 1.067 44 M CA 1.852 57.110 55.300 -0.069 0.000 1.116 44 M CB -1.049 31.516 32.600 -0.059 0.000 1.348 44 M HN 0.279 nan 8.290 nan 0.000 0.407 45 I N -0.362 120.193 120.570 -0.024 0.000 2.226 45 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 45 I C 2.604 178.717 176.117 -0.007 0.000 1.100 45 I CA 1.290 62.583 61.300 -0.011 0.000 1.374 45 I CB -1.028 36.972 38.000 0.000 0.000 1.057 45 I HN 0.331 nan 8.210 nan 0.000 0.413 46 G N 1.324 110.120 108.800 -0.008 0.000 2.459 46 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 46 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 46 G C 1.705 176.600 174.900 -0.008 0.000 1.183 46 G CA 0.586 45.686 45.100 -0.001 0.000 0.776 46 G HN 0.266 nan 8.290 nan 0.000 0.552 47 L N 0.452 121.661 121.223 -0.024 0.000 2.083 47 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 47 L C 3.195 180.052 176.870 -0.022 0.000 1.083 47 L CA 1.523 56.347 54.840 -0.026 0.000 0.752 47 L CB -0.766 41.266 42.059 -0.046 0.000 0.899 47 L HN 0.198 nan 8.230 nan 0.000 0.433 48 T N -1.104 113.436 114.554 -0.024 0.000 2.701 48 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 48 T C 1.952 176.643 174.700 -0.016 0.000 1.040 48 T CA 2.039 64.126 62.100 -0.023 0.000 1.147 48 T CB -0.451 68.404 68.868 -0.022 0.000 0.865 48 T HN 0.557 nan 8.240 nan 0.000 0.426 49 T N 0.712 115.264 114.554 -0.003 0.000 2.881 49 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 49 T C 1.843 176.544 174.700 0.001 0.000 1.068 49 T CA 1.510 63.616 62.100 0.010 0.000 1.131 49 T CB -0.552 68.333 68.868 0.029 0.000 0.871 49 T HN 0.337 nan 8.240 nan 0.000 0.479 50 N N 0.882 119.579 118.700 -0.005 0.000 2.106 50 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 50 N C 1.998 177.484 175.510 -0.039 0.000 1.029 50 N CA 1.409 54.447 53.050 -0.019 0.000 0.848 50 N CB -0.337 38.143 38.487 -0.013 0.000 1.007 50 N HN 0.189 nan 8.380 nan 0.000 0.423 51 M N 0.187 119.772 119.600 -0.025 0.000 2.117 51 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 51 M C 2.082 178.372 176.300 -0.016 0.000 1.065 51 M CA 1.092 56.384 55.300 -0.014 0.000 1.114 51 M CB -1.221 31.369 32.600 -0.016 0.000 1.361 51 M HN 0.258 nan 8.290 nan 0.000 0.408 52 L N -0.603 120.598 121.223 -0.036 0.000 2.017 52 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 52 L C 2.497 179.276 176.870 -0.151 0.000 1.073 52 L CA 1.381 56.189 54.840 -0.054 0.000 0.745 52 L CB -1.070 40.961 42.059 -0.047 0.000 0.894 52 L HN 0.311 nan 8.230 nan 0.000 0.432 53 T N -0.310 114.158 114.554 -0.145 0.000 2.674 53 T HA -0.224 4.126 4.350 -0.000 0.000 0.265 53 T C 1.945 176.474 174.700 -0.286 0.000 1.039 53 T CA 1.541 63.522 62.100 -0.198 0.000 1.150 53 T CB -0.203 68.662 68.868 -0.005 0.000 0.864 53 T HN 0.218 nan 8.240 nan 0.000 0.427 54 M N -0.184 119.247 119.600 -0.282 0.000 2.080 54 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 54 M C 2.261 178.417 176.300 -0.241 0.000 1.068 54 M CA 1.840 56.840 55.300 -0.501 0.000 1.109 54 M CB -0.583 31.828 32.600 -0.315 0.000 1.342 54 M HN 0.293 nan 8.290 nan 0.000 0.405 55 Y N 1.417 121.621 120.300 -0.159 0.000 2.097 55 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 55 Y C 2.337 178.152 175.900 -0.142 0.000 1.152 55 Y CA 2.031 60.088 58.100 -0.072 0.000 1.136 55 Y CB -0.525 37.883 38.460 -0.087 0.000 0.975 55 Y HN 0.249 nan 8.280 nan 0.000 0.498 56 Q N -1.148 118.342 119.800 -0.517 0.000 2.119 56 Q HA -0.221 4.119 4.340 -0.000 0.000 0.201 56 Q C 2.105 177.728 176.000 -0.628 0.000 0.972 56 Q CA 1.417 56.757 55.803 -0.772 0.000 0.847 56 Q CB -0.592 27.372 28.738 -1.289 0.000 0.903 56 Q HN 0.660 nan 8.270 nan 0.000 0.433 57 W N 0.266 121.068 121.300 -0.830 0.000 2.354 57 W HA -0.195 4.465 4.660 -0.000 0.000 0.315 57 W C 1.270 177.660 176.519 -0.215 0.000 1.206 57 W CA 1.070 58.143 57.345 -0.453 0.000 1.290 57 W CB -0.498 28.625 29.460 -0.562 0.000 1.152 57 W HN 0.298 nan 8.180 nan 0.000 0.489 58 W N 0.864 122.219 121.300 0.091 0.000 2.519 58 W HA -0.053 4.607 4.660 -0.000 0.000 0.266 58 W C 2.470 178.953 176.519 -0.060 0.000 1.253 58 W CA 1.127 58.475 57.345 0.005 0.000 1.274 58 W CB -1.219 28.170 29.460 -0.119 0.000 1.114 58 W HN 0.047 nan 8.180 nan 0.000 0.596 59 R N 1.002 121.492 120.500 -0.016 0.000 2.073 59 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 59 R C 1.489 177.793 176.300 0.008 0.000 1.134 59 R CA 2.105 58.125 56.100 -0.133 0.000 0.952 59 R CB -0.449 29.593 30.300 -0.431 0.000 0.850 59 R HN -0.076 nan 8.270 nan 0.000 0.433 60 D N 0.150 120.594 120.400 0.073 0.000 2.144 60 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 60 D C 1.953 178.350 176.300 0.162 0.000 0.984 60 D CA 1.029 55.115 54.000 0.143 0.000 0.834 60 D CB -0.116 40.805 40.800 0.202 0.000 0.955 60 D HN 0.099 nan 8.370 nan 0.000 0.465 61 V N 0.996 121.055 119.914 0.242 0.000 2.407 61 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 61 V C 2.408 178.548 176.094 0.076 0.000 1.055 61 V CA 1.020 63.485 62.300 0.275 0.000 1.049 61 V CB -0.297 31.788 31.823 0.437 0.000 0.662 61 V HN 0.211 nan 8.190 nan 0.000 0.455 62 I N -0.532 120.037 120.570 -0.002 0.000 2.252 62 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 62 I C 2.721 178.550 176.117 -0.479 0.000 1.102 62 I CA 1.375 62.540 61.300 -0.225 0.000 1.385 62 I CB -0.390 37.504 38.000 -0.177 0.000 1.064 62 I HN 0.204 nan 8.210 nan 0.000 0.414 63 R N 0.817 121.166 120.500 -0.252 0.000 2.081 63 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 63 R C 2.118 178.392 176.300 -0.043 0.000 1.131 63 R CA 1.463 57.496 56.100 -0.111 0.000 0.960 63 R CB -0.285 30.102 30.300 0.144 0.000 0.856 63 R HN 0.437 nan 8.270 nan 0.000 0.436 64 E N 0.030 120.237 120.200 0.011 0.000 2.204 64 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 64 E C 1.986 178.533 176.600 -0.088 0.000 0.989 64 E CA 1.536 57.997 56.400 0.102 0.000 0.824 64 E CB 0.139 29.977 29.700 0.231 0.000 0.756 64 E HN 0.369 nan 8.360 nan 0.000 0.477 65 S N -0.223 115.262 115.700 -0.359 0.000 2.431 65 S HA -0.013 4.457 4.470 -0.000 0.000 0.210 65 S C 2.196 176.548 174.600 -0.413 0.000 1.013 65 S CA 0.721 58.568 58.200 -0.589 0.000 0.920 65 S CB -0.466 62.099 63.200 -1.058 0.000 0.882 65 S HN 0.014 nan 8.310 nan 0.000 0.567 66 T N 1.987 116.241 114.554 -0.501 0.000 2.708 66 T HA 0.093 4.443 4.350 -0.000 0.000 0.266 66 T C 1.425 176.002 174.700 -0.206 0.000 1.037 66 T CA 1.606 63.419 62.100 -0.479 0.000 1.146 66 T CB -0.601 67.769 68.868 -0.830 0.000 0.865 66 T HN 0.476 nan 8.240 nan 0.000 0.435 67 F N 0.856 120.689 119.950 -0.196 0.000 2.317 67 F HA 0.128 4.655 4.527 -0.000 0.000 0.293 67 F C 2.668 178.401 175.800 -0.112 0.000 1.085 67 F CA 0.112 58.027 58.000 -0.140 0.000 1.390 67 F CB -0.054 38.881 39.000 -0.108 0.000 1.077 67 F HN 0.086 nan 8.300 nan 0.000 0.517 68 Q N -0.043 119.786 119.800 0.049 0.000 2.352 68 Q HA 0.207 4.547 4.340 -0.000 0.000 0.212 68 Q C 1.334 177.181 176.000 -0.255 0.000 0.888 68 Q CA 0.469 56.239 55.803 -0.055 0.000 0.934 68 Q CB 1.075 29.850 28.738 0.061 0.000 1.093 68 Q HN 0.457 nan 8.270 nan 0.000 0.523 69 G N 1.248 109.928 108.800 -0.201 0.000 2.176 69 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 69 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 69 G C 0.351 175.123 174.900 -0.213 0.000 1.024 69 G CA 0.390 45.375 45.100 -0.191 0.000 0.755 69 G HN 0.444 nan 8.290 nan 0.000 0.507 70 H N -0.327 118.683 119.070 -0.099 0.000 2.547 70 H HA 0.032 4.588 4.556 -0.000 0.000 0.272 70 H C 0.880 176.255 175.328 0.079 0.000 0.989 70 H CA 0.794 56.762 56.048 -0.133 0.000 1.214 70 H CB 0.254 29.671 29.762 -0.575 0.000 1.389 70 H HN 0.720 nan 8.280 nan 0.000 0.577 71 H N 2.088 121.190 119.070 0.054 0.000 2.923 71 H HA 0.078 4.634 4.556 -0.000 0.000 0.251 71 H C 0.624 176.045 175.328 0.154 0.000 1.741 71 H CA -0.460 55.673 56.048 0.141 0.000 1.387 71 H CB 0.224 30.134 29.762 0.247 0.000 1.740 71 H HN 0.222 nan 8.280 nan 0.000 0.544 72 T N -0.389 114.261 114.554 0.160 0.000 2.726 72 T HA 0.027 4.377 4.350 -0.000 0.000 0.294 72 T C -1.482 173.224 174.700 0.009 0.000 1.013 72 T CA -1.754 60.385 62.100 0.065 0.000 0.996 72 T CB 1.069 69.937 68.868 0.000 0.000 1.016 72 T HN 0.142 nan 8.240 nan 0.000 0.529 73 P HA -0.033 nan 4.420 nan 0.000 0.218 73 P C 1.568 178.832 177.300 -0.059 0.000 1.148 73 P CA 1.407 64.466 63.100 -0.068 0.000 0.822 73 P CB -0.309 31.360 31.700 -0.052 0.000 0.784 74 A N -0.783 122.000 122.820 -0.061 0.000 1.898 74 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 74 A C 2.303 179.925 177.584 0.063 0.000 1.181 74 A CA 1.591 53.616 52.037 -0.021 0.000 0.620 74 A CB -1.582 17.274 19.000 -0.240 0.000 0.819 74 A HN 0.022 nan 8.150 nan 0.000 0.442 75 V N -0.052 119.874 119.914 0.022 0.000 2.358 75 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 75 V C 2.697 178.714 176.094 -0.129 0.000 1.047 75 V CA 2.283 64.595 62.300 0.019 0.000 1.035 75 V CB -0.748 31.071 31.823 -0.007 0.000 0.658 75 V HN 0.762 nan 8.190 nan 0.000 0.452 76 Q N -0.313 119.394 119.800 -0.154 0.000 2.119 76 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 76 Q C 2.437 178.240 176.000 -0.328 0.000 0.972 76 Q CA 1.375 57.012 55.803 -0.276 0.000 0.847 76 Q CB -0.062 28.534 28.738 -0.236 0.000 0.903 76 Q HN 0.398 nan 8.270 nan 0.000 0.433 77 K N -0.313 119.980 120.400 -0.177 0.000 2.063 77 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 77 K C 1.933 178.441 176.600 -0.153 0.000 1.048 77 K CA 1.430 57.613 56.287 -0.172 0.000 0.928 77 K CB -0.534 31.945 32.500 -0.036 0.000 0.713 77 K HN 0.397 nan 8.250 nan 0.000 0.442 78 G N 1.073 109.882 108.800 0.014 0.000 2.402 78 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 78 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 78 G C 1.671 176.590 174.900 0.031 0.000 1.162 78 G CA 0.383 45.566 45.100 0.137 0.000 0.777 78 G HN 0.212 nan 8.290 nan 0.000 0.539 79 L N -0.277 120.842 121.223 -0.174 0.000 2.131 79 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 79 L C 3.158 179.861 176.870 -0.279 0.000 1.092 79 L CA 0.758 55.439 54.840 -0.264 0.000 0.759 79 L CB -0.248 41.509 42.059 -0.503 0.000 0.903 79 L HN 0.163 nan 8.230 nan 0.000 0.435 80 R N -1.171 119.093 120.500 -0.394 0.000 2.073 80 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 80 R C 2.315 178.747 176.300 0.220 0.000 1.134 80 R CA 1.565 57.697 56.100 0.053 0.000 0.952 80 R CB -0.483 29.805 30.300 -0.021 0.000 0.850 80 R HN 0.211 nan 8.270 nan 0.000 0.433 81 Y N 0.236 120.623 120.300 0.145 0.000 2.165 81 Y HA -0.117 4.433 4.550 -0.000 0.000 0.286 81 Y C 2.601 178.599 175.900 0.164 0.000 1.155 81 Y CA 1.380 59.557 58.100 0.129 0.000 1.164 81 Y CB -1.062 37.442 38.460 0.072 0.000 0.978 81 Y HN 0.183 nan 8.280 nan 0.000 0.513 82 G N -0.733 108.257 108.800 0.316 0.000 2.440 82 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 82 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 82 G C 1.703 176.807 174.900 0.341 0.000 1.154 82 G CA 1.266 46.528 45.100 0.270 0.000 0.767 82 G HN 0.304 nan 8.290 nan 0.000 0.552 83 M N 0.426 120.288 119.600 0.438 0.000 2.123 83 M HA 0.206 4.686 4.480 -0.000 0.000 0.263 83 M C 2.373 178.980 176.300 0.512 0.000 1.069 83 M CA 1.055 56.686 55.300 0.551 0.000 1.133 83 M CB -0.396 32.652 32.600 0.748 0.000 1.356 83 M HN 0.229 nan 8.290 nan 0.000 0.415 84 I N -0.495 120.329 120.570 0.423 0.000 2.163 84 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 84 I C 2.093 178.319 176.117 0.182 0.000 1.085 84 I CA 1.309 62.739 61.300 0.216 0.000 1.347 84 I CB -0.561 37.502 38.000 0.106 0.000 1.044 84 I HN 0.294 nan 8.210 nan 0.000 0.408 85 L N -0.530 120.826 121.223 0.221 0.000 2.046 85 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 85 L C 2.559 179.539 176.870 0.182 0.000 1.077 85 L CA 1.254 56.196 54.840 0.170 0.000 0.747 85 L CB -0.677 41.485 42.059 0.172 0.000 0.896 85 L HN 0.195 nan 8.230 nan 0.000 0.432 86 F N 0.984 121.002 119.950 0.114 0.000 2.102 86 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 86 F C 2.304 178.135 175.800 0.051 0.000 1.105 86 F CA 1.454 59.513 58.000 0.099 0.000 1.239 86 F CB -0.258 38.823 39.000 0.135 0.000 0.991 86 F HN -0.118 nan 8.300 nan 0.000 0.474 87 I N 0.075 120.617 120.570 -0.045 0.000 2.208 87 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 87 I C 2.444 178.352 176.117 -0.348 0.000 1.097 87 I CA 1.524 62.618 61.300 -0.342 0.000 1.363 87 I CB -0.515 37.407 38.000 -0.131 0.000 1.051 87 I HN 0.184 nan 8.210 nan 0.000 0.413 88 I N 0.559 121.047 120.570 -0.136 0.000 2.208 88 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 88 I C 2.804 178.879 176.117 -0.071 0.000 1.097 88 I CA 1.834 63.089 61.300 -0.076 0.000 1.363 88 I CB -0.382 37.609 38.000 -0.015 0.000 1.051 88 I HN 0.345 nan 8.210 nan 0.000 0.413 89 S N 0.330 115.973 115.700 -0.095 0.000 2.382 89 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 89 S C 1.812 176.378 174.600 -0.057 0.000 1.027 89 S CA 1.035 59.196 58.200 -0.065 0.000 0.991 89 S CB -0.391 62.770 63.200 -0.065 0.000 0.823 89 S HN 0.434 nan 8.310 nan 0.000 0.469 90 E N 0.860 120.946 120.200 -0.191 0.000 2.150 90 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 90 E C 2.286 179.091 176.600 0.342 0.000 0.985 90 E CA 1.027 57.432 56.400 0.007 0.000 0.814 90 E CB -0.391 29.150 29.700 -0.265 0.000 0.752 90 E HN 0.477 nan 8.360 nan 0.000 0.466 91 V N 1.824 121.842 119.914 0.173 0.000 2.343 91 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 91 V C 2.401 178.639 176.094 0.241 0.000 1.051 91 V CA 1.140 63.612 62.300 0.287 0.000 1.036 91 V CB -0.354 31.531 31.823 0.104 0.000 0.654 91 V HN 0.267 nan 8.190 nan 0.000 0.451 92 L N -1.159 120.157 121.223 0.154 0.000 2.131 92 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 92 L C 2.314 179.291 176.870 0.179 0.000 1.092 92 L CA 2.019 56.938 54.840 0.133 0.000 0.759 92 L CB -1.217 40.895 42.059 0.088 0.000 0.903 92 L HN 0.395 nan 8.230 nan 0.000 0.435 93 F N 0.410 120.381 119.950 0.035 0.000 2.102 93 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 93 F C 2.376 178.160 175.800 -0.028 0.000 1.105 93 F CA 1.359 59.318 58.000 -0.068 0.000 1.239 93 F CB -0.635 38.290 39.000 -0.125 0.000 0.991 93 F HN -0.073 nan 8.300 nan 0.000 0.474 94 F N 0.189 120.251 119.950 0.186 0.000 2.171 94 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 94 F C 2.529 178.534 175.800 0.342 0.000 1.090 94 F CA 1.821 59.982 58.000 0.269 0.000 1.293 94 F CB -1.112 38.084 39.000 0.328 0.000 1.013 94 F HN -0.138 nan 8.300 nan 0.000 0.486 95 T N -0.588 114.181 114.554 0.359 0.000 2.737 95 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 95 T C 2.300 177.159 174.700 0.265 0.000 1.040 95 T CA 1.431 63.694 62.100 0.273 0.000 1.142 95 T CB -0.944 68.004 68.868 0.133 0.000 0.861 95 T HN 0.478 nan 8.240 nan 0.000 0.456 96 G N 0.197 109.013 108.800 0.026 0.000 2.422 96 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 96 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 96 G C 1.177 175.936 174.900 -0.235 0.000 1.146 96 G CA 0.404 45.402 45.100 -0.170 0.000 0.769 96 G HN 0.480 nan 8.290 nan 0.000 0.547 97 F N -0.340 119.593 119.950 -0.029 0.000 2.293 97 F HA 0.252 4.779 4.527 -0.000 0.000 0.297 97 F C 2.193 178.014 175.800 0.035 0.000 1.089 97 F CA 0.184 58.146 58.000 -0.064 0.000 1.377 97 F CB -0.419 38.457 39.000 -0.206 0.000 1.051 97 F HN 0.052 nan 8.300 nan 0.000 0.511 98 F N -1.517 118.616 119.950 0.305 0.000 2.259 98 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 98 F C 2.248 178.304 175.800 0.427 0.000 1.088 98 F CA 0.891 59.081 58.000 0.317 0.000 1.358 98 F CB -0.610 38.552 39.000 0.271 0.000 1.040 98 F HN 0.055 nan 8.300 nan 0.000 0.505 99 W N 1.215 122.697 121.300 0.304 0.000 2.355 99 W HA -0.143 4.517 4.660 -0.000 0.000 0.309 99 W C 2.382 178.991 176.519 0.150 0.000 1.206 99 W CA 1.847 59.307 57.345 0.191 0.000 1.284 99 W CB -1.031 28.463 29.460 0.056 0.000 1.145 99 W HN -0.010 nan 8.180 nan 0.000 0.502 100 A N 0.048 123.061 122.820 0.321 0.000 1.908 100 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 100 A C 2.039 179.732 177.584 0.182 0.000 1.181 100 A CA 1.781 53.911 52.037 0.155 0.000 0.627 100 A CB -1.590 17.457 19.000 0.078 0.000 0.818 100 A HN 0.334 nan 8.150 nan 0.000 0.445 101 F N -0.649 119.326 119.950 0.042 0.000 2.075 101 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 101 F C 2.151 177.838 175.800 -0.189 0.000 1.113 101 F CA 1.829 59.743 58.000 -0.143 0.000 1.218 101 F CB -0.643 38.164 39.000 -0.322 0.000 0.984 101 F HN 0.316 nan 8.300 nan 0.000 0.472 102 Y N -1.076 119.160 120.300 -0.107 0.000 2.274 102 Y HA -0.245 4.305 4.550 -0.000 0.000 0.290 102 Y C 2.643 178.432 175.900 -0.186 0.000 1.145 102 Y CA 1.607 59.560 58.100 -0.244 0.000 1.203 102 Y CB -0.674 37.747 38.460 -0.066 0.000 0.984 102 Y HN 0.291 nan 8.280 nan 0.000 0.533 103 H N -0.745 118.364 119.070 0.065 0.000 2.357 103 H HA -0.128 4.428 4.556 -0.000 0.000 0.301 103 H C 2.224 177.498 175.328 -0.090 0.000 1.082 103 H CA 1.993 58.075 56.048 0.058 0.000 1.342 103 H CB -0.017 29.834 29.762 0.148 0.000 1.389 103 H HN 0.076 nan 8.280 nan 0.000 0.511 104 S N -0.573 115.057 115.700 -0.116 0.000 2.357 104 S HA -0.158 4.312 4.470 -0.000 0.000 0.221 104 S C 2.344 176.629 174.600 -0.525 0.000 1.031 104 S CA 1.052 59.123 58.200 -0.215 0.000 0.982 104 S CB -0.297 62.828 63.200 -0.125 0.000 0.853 104 S HN 0.703 nan 8.310 nan 0.000 0.458 105 S N 1.845 116.908 115.700 -1.061 0.000 2.406 105 S HA 0.120 4.590 4.470 -0.000 0.000 0.228 105 S C 1.714 175.978 174.600 -0.560 0.000 1.020 105 S CA 0.588 57.892 58.200 -1.494 0.000 0.965 105 S CB -0.561 61.298 63.200 -2.235 0.000 0.798 105 S HN 0.386 nan 8.310 nan 0.000 0.488 106 L N 0.669 121.725 121.223 -0.279 0.000 2.341 106 L HA 0.300 4.640 4.340 -0.000 0.000 0.214 106 L C 1.289 178.102 176.870 -0.096 0.000 1.115 106 L CA 0.683 55.480 54.840 -0.071 0.000 0.820 106 L CB -0.184 41.858 42.059 -0.029 0.000 0.944 106 L HN 0.469 nan 8.230 nan 0.000 0.452 107 A N 0.092 122.820 122.820 -0.154 0.000 3.216 107 A HA 0.492 4.812 4.320 -0.000 0.000 0.321 107 A C -2.520 175.022 177.584 -0.070 0.000 1.042 107 A CA -0.983 50.987 52.037 -0.111 0.000 0.838 107 A CB -0.227 18.675 19.000 -0.163 0.000 1.136 107 A HN -0.115 nan 8.150 nan 0.000 0.483 108 P HA 0.198 nan 4.420 nan 0.000 0.267 108 P C 0.747 178.078 177.300 0.051 0.000 1.209 108 P CA 0.508 63.661 63.100 0.089 0.000 0.763 108 P CB 0.767 32.564 31.700 0.161 0.000 0.816 109 T N 1.231 115.820 114.554 0.059 0.000 2.828 109 T HA 0.229 4.579 4.350 -0.000 0.000 0.290 109 T C -1.786 172.932 174.700 0.030 0.000 1.019 109 T CA -1.724 60.398 62.100 0.037 0.000 1.031 109 T CB 0.215 69.108 68.868 0.042 0.000 1.001 109 T HN 0.111 nan 8.240 nan 0.000 0.531 110 P HA -0.056 nan 4.420 nan 0.000 0.218 110 P C 1.133 178.436 177.300 0.005 0.000 1.148 110 P CA 0.957 64.062 63.100 0.008 0.000 0.822 110 P CB -0.010 31.693 31.700 0.005 0.000 0.784 111 E N -0.900 119.307 120.200 0.011 0.000 2.265 111 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 111 E C 1.525 178.122 176.600 -0.004 0.000 0.996 111 E CA 0.824 57.227 56.400 0.005 0.000 0.832 111 E CB -0.681 29.027 29.700 0.014 0.000 0.756 111 E HN 0.298 nan 8.360 nan 0.000 0.491 112 L N -1.505 119.720 121.223 0.004 0.000 2.567 112 L HA 0.274 4.614 4.340 -0.000 0.000 0.225 112 L C 1.219 178.062 176.870 -0.045 0.000 1.119 112 L CA 0.336 55.163 54.840 -0.022 0.000 0.871 112 L CB 0.161 42.232 42.059 0.020 0.000 1.036 112 L HN 0.312 nan 8.230 nan 0.000 0.459 113 G N -0.388 108.397 108.800 -0.026 0.000 2.144 113 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 113 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 113 G C 0.845 175.734 174.900 -0.017 0.000 0.988 113 G CA -0.070 45.011 45.100 -0.032 0.000 0.659 113 G HN 0.552 nan 8.290 nan 0.000 0.522 114 G N -1.326 107.476 108.800 0.003 0.000 2.283 114 G HA2 0.046 4.006 3.960 -0.000 0.000 0.280 114 G HA3 0.046 4.006 3.960 -0.000 0.000 0.280 114 G C 1.054 175.967 174.900 0.021 0.000 1.029 114 G CA 1.408 46.517 45.100 0.015 0.000 0.840 114 G HN 2.482 nan 8.290 nan 0.000 0.505 115 C N -3.251 116.067 119.300 0.031 0.000 3.241 115 C HA 0.900 5.360 4.460 -0.000 0.000 0.312 115 C C -0.485 174.565 174.990 0.100 0.000 1.350 115 C CA -1.746 57.295 59.018 0.038 0.000 1.415 115 C CB 2.012 29.738 27.740 -0.023 0.000 1.770 115 C HN 0.859 nan 8.230 nan 0.000 0.466 116 W N 2.829 124.054 121.300 -0.125 0.000 2.957 116 W HA 0.571 5.231 4.660 -0.000 0.000 0.336 116 W C -2.537 173.874 176.519 -0.181 0.000 1.087 116 W CA -1.505 55.752 57.345 -0.146 0.000 1.235 116 W CB 1.980 31.343 29.460 -0.162 0.000 1.399 116 W HN 0.853 nan 8.180 nan 0.000 0.480 117 P HA 0.240 nan 4.420 nan 0.000 0.272 117 P C -2.575 174.280 177.300 -0.742 0.000 1.240 117 P CA -0.911 61.487 63.100 -1.170 0.000 0.791 117 P CB 0.083 31.158 31.700 -1.042 0.000 0.978 118 P HA 0.022 nan 4.420 nan 0.000 0.269 118 P C -0.073 176.984 177.300 -0.406 0.000 1.217 118 P CA 0.367 63.196 63.100 -0.453 0.000 0.783 118 P CB -0.057 31.389 31.700 -0.422 0.000 0.898 119 T N 1.770 116.167 114.554 -0.262 0.000 2.902 119 T HA 0.325 4.675 4.350 -0.000 0.000 0.301 119 T C 1.383 175.919 174.700 -0.272 0.000 1.012 119 T CA 1.549 63.511 62.100 -0.229 0.000 1.151 119 T CB -0.427 68.358 68.868 -0.139 0.000 0.946 119 T HN 0.817 nan 8.240 nan 0.000 0.542 120 G N 2.861 111.467 108.800 -0.324 0.000 2.175 120 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 120 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 120 G C 0.110 174.670 174.900 -0.567 0.000 0.982 120 G CA -0.544 44.355 45.100 -0.335 0.000 0.641 120 G HN 0.625 nan 8.290 nan 0.000 0.527 121 I N 2.166 122.292 120.570 -0.739 0.000 2.354 121 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 121 I C -0.333 175.196 176.117 -0.980 0.000 0.989 121 I CA -0.666 60.125 61.300 -0.848 0.000 1.188 121 I CB 1.226 38.563 38.000 -1.104 0.000 1.342 121 I HN 0.082 nan 8.210 nan 0.000 0.457 122 H N 6.152 125.047 119.070 -0.292 0.000 2.725 122 H HA 0.358 4.914 4.556 -0.000 0.000 0.283 122 H C -2.273 172.984 175.328 -0.118 0.000 1.110 122 H CA -1.872 54.069 56.048 -0.179 0.000 1.289 122 H CB 0.803 30.519 29.762 -0.076 0.000 1.400 122 H HN 0.253 nan 8.280 nan 0.000 0.493 123 P HA -0.001 nan 4.420 nan 0.000 0.269 123 P C 0.536 177.933 177.300 0.161 0.000 1.217 123 P CA -0.288 62.776 63.100 -0.061 0.000 0.783 123 P CB 1.062 32.710 31.700 -0.085 0.000 0.898 124 L N 1.545 122.933 121.223 0.275 0.000 2.464 124 L HA 0.163 4.503 4.340 -0.000 0.000 0.264 124 L C 1.127 178.140 176.870 0.238 0.000 1.199 124 L CA -0.322 54.685 54.840 0.278 0.000 0.818 124 L CB -0.012 42.280 42.059 0.388 0.000 1.102 124 L HN 0.414 nan 8.230 nan 0.000 0.473 125 N N 3.262 122.078 118.700 0.192 0.000 2.411 125 N HA 0.102 4.842 4.740 -0.000 0.000 0.259 125 N C -1.650 173.973 175.510 0.188 0.000 1.103 125 N CA -1.744 51.399 53.050 0.156 0.000 0.954 125 N CB 1.291 39.842 38.487 0.107 0.000 1.085 125 N HN 0.320 nan 8.380 nan 0.000 0.485 126 P HA -0.110 nan 4.420 nan 0.000 0.225 126 P C 1.081 178.476 177.300 0.159 0.000 1.148 126 P CA 0.485 63.694 63.100 0.182 0.000 0.779 126 P CB 0.531 32.242 31.700 0.018 0.000 0.780 127 L N -0.571 120.699 121.223 0.077 0.000 2.558 127 L HA 0.142 4.482 4.340 -0.000 0.000 0.225 127 L C 1.816 178.714 176.870 0.047 0.000 1.128 127 L CA 0.954 55.816 54.840 0.035 0.000 0.868 127 L CB -1.068 40.994 42.059 0.006 0.000 1.006 127 L HN 0.069 nan 8.230 nan 0.000 0.454 128 E N -0.868 119.378 120.200 0.078 0.000 3.388 128 E HA 0.046 4.396 4.350 -0.000 0.000 0.402 128 E C 1.783 178.415 176.600 0.052 0.000 0.387 128 E CA -0.029 56.408 56.400 0.062 0.000 2.276 128 E CB 0.156 29.901 29.700 0.074 0.000 2.207 128 E HN -0.143 nan 8.360 nan 0.000 0.469 129 V N 1.875 121.824 119.914 0.057 0.000 2.332 129 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 129 V C -1.105 174.992 176.094 0.005 0.000 1.055 129 V CA 1.993 64.298 62.300 0.008 0.000 1.038 129 V CB -1.480 30.347 31.823 0.007 0.000 0.651 129 V HN 0.334 nan 8.190 nan 0.000 0.450 130 P HA -0.152 nan 4.420 nan 0.000 0.218 130 P C 1.880 179.237 177.300 0.096 0.000 1.148 130 P CA 1.163 64.344 63.100 0.134 0.000 0.822 130 P CB -0.027 31.768 31.700 0.158 0.000 0.784 131 L N -1.023 120.223 121.223 0.039 0.000 2.072 131 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 131 L C 2.059 178.852 176.870 -0.129 0.000 1.079 131 L CA 1.556 56.313 54.840 -0.138 0.000 0.752 131 L CB -1.459 40.568 42.059 -0.054 0.000 0.906 131 L HN -0.132 nan 8.230 nan 0.000 0.436 132 L N 0.089 121.261 121.223 -0.084 0.000 2.017 132 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 132 L C 2.233 179.013 176.870 -0.151 0.000 1.073 132 L CA 1.783 56.563 54.840 -0.099 0.000 0.745 132 L CB -1.178 40.816 42.059 -0.108 0.000 0.894 132 L HN 0.346 nan 8.230 nan 0.000 0.432 133 N N -0.746 117.832 118.700 -0.204 0.000 2.149 133 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 133 N C 1.692 177.086 175.510 -0.193 0.000 1.019 133 N CA 1.913 54.788 53.050 -0.291 0.000 0.857 133 N CB -0.532 37.638 38.487 -0.528 0.000 0.997 133 N HN 0.477 nan 8.380 nan 0.000 0.426 134 T N 0.246 114.768 114.554 -0.053 0.000 2.777 134 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 134 T C 2.190 176.867 174.700 -0.038 0.000 1.040 134 T CA 1.601 63.720 62.100 0.031 0.000 1.141 134 T CB -0.336 68.396 68.868 -0.225 0.000 0.868 134 T HN 0.463 nan 8.240 nan 0.000 0.444 135 S N 1.220 116.884 115.700 -0.060 0.000 2.402 135 S HA -0.053 4.417 4.470 -0.000 0.000 0.229 135 S C 2.156 176.768 174.600 0.020 0.000 1.021 135 S CA 0.659 58.849 58.200 -0.018 0.000 0.974 135 S CB -0.868 62.324 63.200 -0.013 0.000 0.800 135 S HN 0.272 nan 8.310 nan 0.000 0.484 136 V N 2.162 122.082 119.914 0.010 0.000 2.261 136 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 136 V C 2.599 178.737 176.094 0.074 0.000 1.047 136 V CA 1.827 64.168 62.300 0.068 0.000 1.015 136 V CB -0.738 31.110 31.823 0.042 0.000 0.642 136 V HN 0.481 nan 8.190 nan 0.000 0.446 137 L N -0.914 120.298 121.223 -0.018 0.000 2.056 137 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 137 L C 2.410 179.302 176.870 0.036 0.000 1.078 137 L CA 1.371 56.173 54.840 -0.063 0.000 0.749 137 L CB -0.497 41.374 42.059 -0.312 0.000 0.901 137 L HN 0.314 nan 8.230 nan 0.000 0.433 138 L N -0.302 120.946 121.223 0.042 0.000 2.046 138 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 138 L C 2.877 179.815 176.870 0.114 0.000 1.077 138 L CA 1.223 56.107 54.840 0.072 0.000 0.747 138 L CB -0.663 41.423 42.059 0.045 0.000 0.896 138 L HN 0.250 nan 8.230 nan 0.000 0.432 139 A N 0.062 122.949 122.820 0.112 0.000 1.898 139 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 139 A C 2.514 180.207 177.584 0.182 0.000 1.181 139 A CA 1.896 54.013 52.037 0.133 0.000 0.620 139 A CB -0.715 18.356 19.000 0.118 0.000 0.819 139 A HN 0.524 nan 8.150 nan 0.000 0.442 140 S N -0.362 115.469 115.700 0.218 0.000 2.419 140 S HA 0.006 4.476 4.470 -0.000 0.000 0.233 140 S C 1.945 176.756 174.600 0.351 0.000 1.016 140 S CA 1.360 59.730 58.200 0.284 0.000 0.974 140 S CB -0.976 62.494 63.200 0.450 0.000 0.786 140 S HN 0.665 nan 8.310 nan 0.000 0.492 141 G N 1.128 110.138 108.800 0.350 0.000 2.408 141 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.217 141 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.217 141 G C 1.390 176.509 174.900 0.364 0.000 1.150 141 G CA 0.870 46.217 45.100 0.412 0.000 0.776 141 G HN 0.484 nan 8.290 nan 0.000 0.542 142 V N 1.846 121.918 119.914 0.264 0.000 2.323 142 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 142 V C 3.261 179.535 176.094 0.299 0.000 1.041 142 V CA 2.289 64.734 62.300 0.242 0.000 1.025 142 V CB -0.463 31.463 31.823 0.172 0.000 0.656 142 V HN 0.590 nan 8.190 nan 0.000 0.451 143 S N 0.006 115.879 115.700 0.289 0.000 2.399 143 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 143 S C 2.033 176.769 174.600 0.226 0.000 1.022 143 S CA 1.717 60.117 58.200 0.333 0.000 0.983 143 S CB -0.657 62.695 63.200 0.252 0.000 0.803 143 S HN 0.541 nan 8.310 nan 0.000 0.480 144 I N 1.524 122.201 120.570 0.177 0.000 2.676 144 I HA -0.122 4.048 4.170 -0.000 0.000 0.259 144 I C 1.939 178.221 176.117 0.274 0.000 1.194 144 I CA 1.157 62.528 61.300 0.120 0.000 1.473 144 I CB -0.322 37.650 38.000 -0.046 0.000 1.096 144 I HN 0.318 nan 8.210 nan 0.000 0.443 145 T N 0.080 114.853 114.554 0.365 0.000 2.857 145 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 145 T C 1.301 176.318 174.700 0.529 0.000 1.048 145 T CA 1.299 63.681 62.100 0.470 0.000 1.139 145 T CB -0.388 68.735 68.868 0.426 0.000 0.874 145 T HN 0.619 nan 8.240 nan 0.000 0.455 146 W N 2.770 124.209 121.300 0.232 0.000 2.358 146 W HA 0.054 4.714 4.660 -0.000 0.000 0.303 146 W C 2.445 179.058 176.519 0.156 0.000 1.208 146 W CA 0.586 58.027 57.345 0.160 0.000 1.274 146 W CB -1.107 28.405 29.460 0.086 0.000 1.138 146 W HN 0.240 nan 8.180 nan 0.000 0.515 147 A N -0.284 122.496 122.820 -0.067 0.000 1.883 147 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 147 A C 2.195 179.685 177.584 -0.158 0.000 1.186 147 A CA 2.044 53.936 52.037 -0.241 0.000 0.624 147 A CB -1.620 17.323 19.000 -0.094 0.000 0.822 147 A HN 0.660 nan 8.150 nan 0.000 0.444 148 H N -1.887 117.163 119.070 -0.033 0.000 2.321 148 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 148 H C 2.089 177.286 175.328 -0.218 0.000 1.087 148 H CA 1.500 57.455 56.048 -0.155 0.000 1.319 148 H CB -0.108 29.752 29.762 0.165 0.000 1.379 148 H HN 0.647 nan 8.280 nan 0.000 0.501 149 H N -0.404 118.646 119.070 -0.034 0.000 2.389 149 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 149 H C 2.547 177.849 175.328 -0.043 0.000 1.081 149 H CA 1.229 57.241 56.048 -0.060 0.000 1.345 149 H CB 0.194 29.995 29.762 0.065 0.000 1.393 149 H HN 0.328 nan 8.280 nan 0.000 0.520 150 S N 0.839 116.595 115.700 0.094 0.000 2.356 150 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 150 S C 2.260 176.804 174.600 -0.092 0.000 1.032 150 S CA 0.830 59.056 58.200 0.044 0.000 1.005 150 S CB -0.376 62.822 63.200 -0.005 0.000 0.867 150 S HN 0.161 nan 8.310 nan 0.000 0.449 151 L N 1.796 122.863 121.223 -0.260 0.000 2.012 151 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 151 L C 2.123 178.854 176.870 -0.232 0.000 1.073 151 L CA 1.862 56.492 54.840 -0.351 0.000 0.748 151 L CB -0.644 40.985 42.059 -0.717 0.000 0.891 151 L HN 0.319 nan 8.230 nan 0.000 0.431 152 M N -1.251 118.202 119.600 -0.244 0.000 2.296 152 M HA -0.147 4.333 4.480 -0.000 0.000 0.265 152 M C 1.497 177.778 176.300 -0.031 0.000 1.064 152 M CA 1.304 56.536 55.300 -0.113 0.000 1.109 152 M CB -0.241 32.244 32.600 -0.193 0.000 1.396 152 M HN 0.301 nan 8.290 nan 0.000 0.430 153 E N -0.170 120.019 120.200 -0.017 0.000 2.465 153 E HA 0.116 4.466 4.350 -0.000 0.000 0.191 153 E C 0.926 177.543 176.600 0.029 0.000 1.053 153 E CA 0.157 56.573 56.400 0.028 0.000 0.869 153 E CB 0.186 29.923 29.700 0.061 0.000 0.977 153 E HN 0.630 nan 8.360 nan 0.000 0.483 154 G N 2.453 111.258 108.800 0.008 0.000 2.147 154 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 154 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 154 G C -0.226 174.683 174.900 0.015 0.000 1.005 154 G CA 0.275 45.385 45.100 0.016 0.000 0.713 154 G HN 0.288 nan 8.290 nan 0.000 0.515 155 D N -0.095 120.312 120.400 0.012 0.000 2.456 155 D HA 0.330 4.970 4.640 -0.000 0.000 0.219 155 D C 1.504 177.776 176.300 -0.047 0.000 1.126 155 D CA -0.626 53.390 54.000 0.027 0.000 0.890 155 D CB 0.450 41.331 40.800 0.137 0.000 1.025 155 D HN 0.377 nan 8.370 nan 0.000 0.511 156 R N 3.883 124.331 120.500 -0.086 0.000 2.070 156 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 156 R C 1.904 178.081 176.300 -0.205 0.000 1.137 156 R CA 1.368 57.367 56.100 -0.167 0.000 0.945 156 R CB 0.084 30.280 30.300 -0.173 0.000 0.845 156 R HN 0.277 nan 8.270 nan 0.000 0.430 157 K N -0.459 119.817 120.400 -0.207 0.000 2.032 157 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 157 K C 1.840 178.298 176.600 -0.236 0.000 1.048 157 K CA 2.203 58.333 56.287 -0.261 0.000 0.927 157 K CB -0.220 32.076 32.500 -0.340 0.000 0.712 157 K HN 0.473 nan 8.250 nan 0.000 0.441 158 H N -0.650 118.395 119.070 -0.041 0.000 2.462 158 H HA -0.043 4.513 4.556 -0.000 0.000 0.292 158 H C 2.003 177.143 175.328 -0.313 0.000 1.049 158 H CA 1.039 57.070 56.048 -0.028 0.000 1.334 158 H CB 0.162 30.062 29.762 0.229 0.000 1.404 158 H HN 0.197 nan 8.280 nan 0.000 0.544 159 M N 0.698 120.190 119.600 -0.181 0.000 2.099 159 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 159 M C 1.842 177.970 176.300 -0.288 0.000 1.067 159 M CA 1.553 56.666 55.300 -0.312 0.000 1.124 159 M CB -0.447 31.969 32.600 -0.307 0.000 1.353 159 M HN 0.336 nan 8.290 nan 0.000 0.410 160 L N -0.323 120.761 121.223 -0.231 0.000 2.083 160 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 160 L C 2.633 179.518 176.870 0.025 0.000 1.083 160 L CA 1.348 56.108 54.840 -0.133 0.000 0.752 160 L CB -0.653 41.248 42.059 -0.264 0.000 0.899 160 L HN 0.450 nan 8.230 nan 0.000 0.433 161 Q N -0.150 119.591 119.800 -0.098 0.000 2.016 161 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 161 Q C 2.339 178.220 176.000 -0.198 0.000 0.978 161 Q CA 1.814 57.581 55.803 -0.060 0.000 0.833 161 Q CB -0.107 28.648 28.738 0.030 0.000 0.895 161 Q HN 0.512 nan 8.270 nan 0.000 0.427 162 A N 0.583 122.982 122.820 -0.701 0.000 1.902 162 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 162 A C 1.960 179.356 177.584 -0.313 0.000 1.181 162 A CA 1.320 52.816 52.037 -0.901 0.000 0.623 162 A CB -0.743 17.299 19.000 -1.596 0.000 0.818 162 A HN 0.481 nan 8.150 nan 0.000 0.443 163 L N -1.609 119.506 121.223 -0.180 0.000 2.093 163 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 163 L C 2.135 178.965 176.870 -0.066 0.000 1.085 163 L CA 2.002 56.819 54.840 -0.039 0.000 0.755 163 L CB -0.885 41.252 42.059 0.129 0.000 0.904 163 L HN 0.433 nan 8.230 nan 0.000 0.435 164 F N -0.150 119.714 119.950 -0.143 0.000 2.134 164 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 164 F C 2.215 177.882 175.800 -0.222 0.000 1.097 164 F CA 1.700 59.523 58.000 -0.294 0.000 1.264 164 F CB -0.182 38.699 39.000 -0.198 0.000 1.001 164 F HN 0.064 nan 8.300 nan 0.000 0.479 165 I N -0.502 120.050 120.570 -0.030 0.000 2.286 165 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 165 I C 2.208 178.234 176.117 -0.152 0.000 1.115 165 I CA 1.675 62.943 61.300 -0.052 0.000 1.392 165 I CB -0.810 37.255 38.000 0.108 0.000 1.065 165 I HN 0.129 nan 8.210 nan 0.000 0.418 166 T N 1.152 115.595 114.554 -0.184 0.000 2.708 166 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 166 T C 1.913 176.378 174.700 -0.392 0.000 1.037 166 T CA 1.435 63.383 62.100 -0.253 0.000 1.146 166 T CB -0.260 68.397 68.868 -0.353 0.000 0.865 166 T HN 0.241 nan 8.240 nan 0.000 0.435 167 I N 1.127 121.411 120.570 -0.477 0.000 2.226 167 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 167 I C 2.704 178.578 176.117 -0.405 0.000 1.100 167 I CA 1.121 62.119 61.300 -0.504 0.000 1.374 167 I CB -0.665 36.994 38.000 -0.568 0.000 1.057 167 I HN 0.246 nan 8.210 nan 0.000 0.413 168 T N 1.342 115.601 114.554 -0.491 0.000 2.788 168 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 168 T C 1.941 176.570 174.700 -0.118 0.000 1.044 168 T CA 1.247 63.125 62.100 -0.371 0.000 1.139 168 T CB -0.310 68.291 68.868 -0.445 0.000 0.867 168 T HN 0.244 nan 8.240 nan 0.000 0.454 169 L N 0.620 121.809 121.223 -0.057 0.000 2.093 169 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 169 L C 3.017 180.008 176.870 0.201 0.000 1.085 169 L CA 1.293 56.209 54.840 0.126 0.000 0.755 169 L CB -0.914 41.223 42.059 0.131 0.000 0.904 169 L HN 0.353 nan 8.230 nan 0.000 0.435 170 G N -0.596 108.284 108.800 0.133 0.000 2.422 170 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 170 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 170 G C 1.568 176.596 174.900 0.214 0.000 1.146 170 G CA 0.829 46.094 45.100 0.275 0.000 0.769 170 G HN 0.198 nan 8.290 nan 0.000 0.547 171 V N -0.267 119.701 119.914 0.090 0.000 2.453 171 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 171 V C 2.266 178.451 176.094 0.153 0.000 1.048 171 V CA 1.301 63.648 62.300 0.079 0.000 1.049 171 V CB -0.618 31.196 31.823 -0.016 0.000 0.672 171 V HN 0.438 nan 8.190 nan 0.000 0.457 172 Y N 0.501 120.804 120.300 0.006 0.000 2.181 172 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 172 Y C 2.276 178.172 175.900 -0.007 0.000 1.146 172 Y CA 1.368 59.463 58.100 -0.008 0.000 1.164 172 Y CB -0.750 37.705 38.460 -0.009 0.000 0.982 172 Y HN 0.323 nan 8.280 nan 0.000 0.515 173 F N 0.347 120.240 119.950 -0.096 0.000 2.095 173 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 173 F C 2.237 177.914 175.800 -0.205 0.000 1.104 173 F CA 2.499 60.347 58.000 -0.254 0.000 1.232 173 F CB -0.694 38.172 39.000 -0.223 0.000 0.987 173 F HN -0.055 nan 8.300 nan 0.000 0.475 174 T N 1.750 116.382 114.554 0.130 0.000 2.746 174 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 174 T C 2.103 176.736 174.700 -0.110 0.000 1.039 174 T CA 1.816 63.941 62.100 0.041 0.000 1.142 174 T CB -0.529 68.414 68.868 0.125 0.000 0.866 174 T HN 0.252 nan 8.240 nan 0.000 0.444 175 L N 0.299 121.484 121.223 -0.063 0.000 2.046 175 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 175 L C 2.518 179.310 176.870 -0.129 0.000 1.077 175 L CA 1.086 55.894 54.840 -0.054 0.000 0.747 175 L CB -0.611 41.469 42.059 0.034 0.000 0.896 175 L HN 0.253 nan 8.230 nan 0.000 0.432 176 L N -0.677 120.395 121.223 -0.252 0.000 2.046 176 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 176 L C 2.694 179.383 176.870 -0.303 0.000 1.077 176 L CA 1.157 55.807 54.840 -0.317 0.000 0.747 176 L CB -0.407 41.327 42.059 -0.541 0.000 0.896 176 L HN 0.286 nan 8.230 nan 0.000 0.432 177 Q N -0.054 119.459 119.800 -0.478 0.000 2.119 177 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 177 Q C 2.180 178.007 176.000 -0.289 0.000 0.972 177 Q CA 1.876 57.417 55.803 -0.438 0.000 0.847 177 Q CB -0.207 28.133 28.738 -0.664 0.000 0.903 177 Q HN 0.453 nan 8.270 nan 0.000 0.433 178 A N -0.340 122.344 122.820 -0.228 0.000 1.902 178 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 178 A C 2.236 179.862 177.584 0.069 0.000 1.181 178 A CA 1.989 53.969 52.037 -0.094 0.000 0.623 178 A CB -1.038 17.928 19.000 -0.057 0.000 0.818 178 A HN 0.534 nan 8.150 nan 0.000 0.443 179 S N -0.566 115.156 115.700 0.037 0.000 2.383 179 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 179 S C 1.738 176.447 174.600 0.181 0.000 1.026 179 S CA 1.372 59.638 58.200 0.109 0.000 0.981 179 S CB -0.370 62.861 63.200 0.053 0.000 0.818 179 S HN 0.509 nan 8.310 nan 0.000 0.472 180 E N 0.398 120.694 120.200 0.159 0.000 2.077 180 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 180 E C 1.856 178.696 176.600 0.399 0.000 0.989 180 E CA 1.124 57.674 56.400 0.250 0.000 0.800 180 E CB -0.497 29.373 29.700 0.282 0.000 0.746 180 E HN 0.649 nan 8.360 nan 0.000 0.452 181 Y N -0.111 120.337 120.300 0.245 0.000 2.145 181 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 181 Y C 2.310 178.295 175.900 0.141 0.000 1.145 181 Y CA 0.828 59.108 58.100 0.299 0.000 1.148 181 Y CB -1.136 37.493 38.460 0.282 0.000 0.981 181 Y HN 0.191 nan 8.280 nan 0.000 0.507 182 Y N 0.904 121.323 120.300 0.198 0.000 2.200 182 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 182 Y C 2.180 178.096 175.900 0.026 0.000 1.137 182 Y CA 1.631 59.776 58.100 0.075 0.000 1.163 182 Y CB 0.087 38.584 38.460 0.061 0.000 0.988 182 Y HN -0.002 nan 8.280 nan 0.000 0.518 183 E N 0.788 121.019 120.200 0.051 0.000 2.274 183 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 183 E C 0.810 177.328 176.600 -0.136 0.000 0.996 183 E CA 0.673 57.046 56.400 -0.046 0.000 0.840 183 E CB -0.608 29.127 29.700 0.057 0.000 0.772 183 E HN 0.391 nan 8.360 nan 0.000 0.491 184 A N 3.489 126.209 122.820 -0.168 0.000 2.548 184 A HA 0.062 4.382 4.320 -0.000 0.000 0.247 184 A C -1.054 176.269 177.584 -0.435 0.000 1.067 184 A CA -0.693 51.094 52.037 -0.416 0.000 0.757 184 A CB 0.102 18.720 19.000 -0.636 0.000 0.996 184 A HN -0.031 nan 8.150 nan 0.000 0.504 185 P HA 0.019 nan 4.420 nan 0.000 0.233 185 P C -0.025 177.226 177.300 -0.083 0.000 1.167 185 P CA 0.703 63.712 63.100 -0.152 0.000 0.770 185 P CB -0.157 31.540 31.700 -0.004 0.000 0.837 186 F N 0.115 120.058 119.950 -0.012 0.000 2.470 186 F HA 0.725 5.252 4.527 -0.000 0.000 0.329 186 F C 0.451 176.322 175.800 0.119 0.000 1.072 186 F CA -1.113 56.898 58.000 0.019 0.000 0.989 186 F CB 0.435 39.426 39.000 -0.015 0.000 1.193 186 F HN -0.271 nan 8.300 nan 0.000 0.481 187 T N -0.743 113.970 114.554 0.265 0.000 2.883 187 T HA 0.408 4.758 4.350 -0.000 0.000 0.284 187 T C 0.660 175.497 174.700 0.228 0.000 1.041 187 T CA -0.668 61.458 62.100 0.043 0.000 1.007 187 T CB 1.482 70.301 68.868 -0.082 0.000 1.220 187 T HN 0.913 nan 8.240 nan 0.000 0.552 188 I N 0.993 121.542 120.570 -0.035 0.000 2.493 188 I HA -0.100 4.070 4.170 -0.000 0.000 0.254 188 I C 2.135 178.339 176.117 0.146 0.000 1.160 188 I CA 1.484 62.887 61.300 0.171 0.000 1.445 188 I CB -0.072 37.938 38.000 0.016 0.000 1.086 188 I HN 0.828 nan 8.210 nan 0.000 0.433 189 S N -1.208 114.534 115.700 0.071 0.000 2.593 189 S HA 0.040 4.510 4.470 -0.000 0.000 0.217 189 S C 0.531 175.176 174.600 0.075 0.000 0.966 189 S CA -0.218 58.014 58.200 0.054 0.000 0.914 189 S CB -0.364 62.841 63.200 0.008 0.000 0.776 189 S HN 0.290 nan 8.310 nan 0.000 0.523 190 D N 2.983 123.460 120.400 0.129 0.000 2.845 190 D HA 0.453 5.093 4.640 -0.000 0.000 0.235 190 D C 1.275 177.637 176.300 0.103 0.000 1.158 190 D CA 0.751 54.817 54.000 0.109 0.000 0.990 190 D CB -0.069 40.817 40.800 0.143 0.000 1.094 190 D HN 0.541 nan 8.370 nan 0.000 0.486 191 G N -0.135 108.715 108.800 0.084 0.000 2.641 191 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 191 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 191 G C 1.067 176.052 174.900 0.143 0.000 1.315 191 G CA -0.207 44.946 45.100 0.088 0.000 0.907 191 G HN 0.333 nan 8.290 nan 0.000 0.572 192 V N 0.067 120.083 119.914 0.169 0.000 2.759 192 V HA -0.037 4.083 4.120 -0.000 0.000 0.256 192 V C 2.165 178.448 176.094 0.315 0.000 1.080 192 V CA 2.919 65.360 62.300 0.234 0.000 1.101 192 V CB -0.811 31.165 31.823 0.255 0.000 0.698 192 V HN 0.690 nan 8.190 nan 0.000 0.477 193 Y N 1.075 121.454 120.300 0.131 0.000 2.133 193 Y HA -0.015 4.535 4.550 -0.000 0.000 0.287 193 Y C 2.293 178.222 175.900 0.047 0.000 1.134 193 Y CA 2.070 60.187 58.100 0.027 0.000 1.133 193 Y CB -0.688 37.472 38.460 -0.500 0.000 0.987 193 Y HN 0.232 nan 8.280 nan 0.000 0.502 194 G N -1.080 107.863 108.800 0.238 0.000 2.422 194 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 194 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 194 G C 1.762 176.873 174.900 0.352 0.000 1.140 194 G CA 0.928 46.244 45.100 0.360 0.000 0.775 194 G HN 0.439 nan 8.290 nan 0.000 0.545 195 S N 0.667 116.516 115.700 0.248 0.000 2.351 195 S HA -0.185 4.285 4.470 -0.000 0.000 0.220 195 S C 2.781 177.494 174.600 0.189 0.000 1.035 195 S CA 2.198 60.528 58.200 0.218 0.000 1.031 195 S CB -0.736 62.570 63.200 0.177 0.000 0.928 195 S HN 0.708 nan 8.310 nan 0.000 0.433 196 T N 0.042 114.693 114.554 0.162 0.000 2.821 196 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 196 T C 1.584 176.261 174.700 -0.039 0.000 1.046 196 T CA 1.064 63.236 62.100 0.119 0.000 1.139 196 T CB -0.711 68.299 68.868 0.235 0.000 0.871 196 T HN 0.310 nan 8.240 nan 0.000 0.454 197 F N 1.359 121.142 119.950 -0.280 0.000 2.051 197 F HA 0.059 4.586 4.527 -0.000 0.000 0.296 197 F C 1.857 177.417 175.800 -0.400 0.000 1.122 197 F CA 1.264 58.959 58.000 -0.507 0.000 1.201 197 F CB -0.411 38.111 39.000 -0.797 0.000 0.978 197 F HN 0.120 nan 8.300 nan 0.000 0.472 198 F N -0.637 119.425 119.950 0.186 0.000 2.259 198 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 198 F C 2.219 178.014 175.800 -0.008 0.000 1.088 198 F CA 0.963 58.997 58.000 0.057 0.000 1.358 198 F CB -0.680 38.350 39.000 0.051 0.000 1.040 198 F HN -0.199 nan 8.300 nan 0.000 0.505 199 V N -0.315 119.672 119.914 0.122 0.000 2.379 199 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 199 V C 2.459 178.476 176.094 -0.128 0.000 1.044 199 V CA 1.679 63.988 62.300 0.015 0.000 1.036 199 V CB -1.048 30.810 31.823 0.058 0.000 0.664 199 V HN 0.331 nan 8.190 nan 0.000 0.453 200 A N 0.868 123.568 122.820 -0.200 0.000 1.854 200 A HA -0.197 4.123 4.320 -0.000 0.000 0.214 200 A C 2.498 180.090 177.584 0.013 0.000 1.192 200 A CA 2.391 54.295 52.037 -0.223 0.000 0.611 200 A CB -1.049 17.745 19.000 -0.344 0.000 0.832 200 A HN 0.597 nan 8.150 nan 0.000 0.442 201 T N -2.791 111.717 114.554 -0.076 0.000 2.951 201 T HA 0.085 4.435 4.350 -0.000 0.000 0.268 201 T C 1.829 176.760 174.700 0.386 0.000 1.073 201 T CA 1.493 63.687 62.100 0.157 0.000 1.134 201 T CB -0.636 68.212 68.868 -0.034 0.000 0.884 201 T HN 0.385 nan 8.240 nan 0.000 0.479 202 G N 0.438 109.432 108.800 0.322 0.000 2.404 202 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.215 202 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.215 202 G C 1.189 176.207 174.900 0.198 0.000 1.174 202 G CA 0.355 45.645 45.100 0.317 0.000 0.780 202 G HN 0.463 nan 8.290 nan 0.000 0.537 203 F N 0.490 120.578 119.950 0.230 0.000 2.171 203 F HA -0.005 4.522 4.527 -0.000 0.000 0.300 203 F C 2.440 178.594 175.800 0.591 0.000 1.090 203 F CA 1.335 59.528 58.000 0.322 0.000 1.293 203 F CB -0.415 38.588 39.000 0.005 0.000 1.013 203 F HN 0.269 nan 8.300 nan 0.000 0.486 204 H N -0.268 119.179 119.070 0.628 0.000 2.321 204 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 204 H C 2.413 177.960 175.328 0.365 0.000 1.087 204 H CA 1.550 57.853 56.048 0.425 0.000 1.319 204 H CB -0.605 29.301 29.762 0.241 0.000 1.379 204 H HN 0.314 nan 8.280 nan 0.000 0.501 205 G N 1.549 110.530 108.800 0.302 0.000 2.469 205 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 205 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 205 G C 1.836 176.835 174.900 0.164 0.000 1.150 205 G CA 0.906 46.130 45.100 0.206 0.000 0.763 205 G HN 0.435 nan 8.290 nan 0.000 0.561 206 L N 0.089 121.462 121.223 0.251 0.000 2.046 206 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 206 L C 2.545 179.559 176.870 0.240 0.000 1.077 206 L CA 2.053 57.036 54.840 0.237 0.000 0.747 206 L CB -0.793 41.432 42.059 0.278 0.000 0.896 206 L HN 0.297 nan 8.230 nan 0.000 0.432 207 H N -1.554 117.664 119.070 0.246 0.000 2.423 207 H HA -0.059 4.497 4.556 -0.000 0.000 0.297 207 H C 2.234 177.648 175.328 0.144 0.000 1.075 207 H CA 1.601 57.816 56.048 0.279 0.000 1.342 207 H CB -0.363 29.559 29.762 0.266 0.000 1.395 207 H HN 0.211 nan 8.280 nan 0.000 0.530 208 V N 0.352 120.264 119.914 -0.003 0.000 2.358 208 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 208 V C 2.303 178.526 176.094 0.216 0.000 1.047 208 V CA 1.602 63.876 62.300 -0.043 0.000 1.035 208 V CB -0.420 31.239 31.823 -0.272 0.000 0.658 208 V HN 0.382 nan 8.190 nan 0.000 0.452 209 I N -0.475 120.198 120.570 0.171 0.000 2.252 209 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 209 I C 2.238 178.464 176.117 0.182 0.000 1.102 209 I CA 1.691 63.089 61.300 0.162 0.000 1.385 209 I CB -0.227 37.846 38.000 0.122 0.000 1.064 209 I HN 0.237 nan 8.210 nan 0.000 0.414 210 I N 0.475 121.171 120.570 0.210 0.000 2.252 210 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 210 I C 2.644 178.937 176.117 0.294 0.000 1.102 210 I CA 1.582 63.002 61.300 0.199 0.000 1.385 210 I CB -0.797 37.311 38.000 0.181 0.000 1.064 210 I HN 0.244 nan 8.210 nan 0.000 0.414 211 G N -0.280 108.838 108.800 0.530 0.000 2.422 211 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 211 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 211 G C 1.770 176.893 174.900 0.371 0.000 1.146 211 G CA 0.884 46.401 45.100 0.695 0.000 0.769 211 G HN 0.323 nan 8.290 nan 0.000 0.547 212 S N 0.265 116.135 115.700 0.282 0.000 2.356 212 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 212 S C 2.602 177.205 174.600 0.005 0.000 1.032 212 S CA 1.747 59.944 58.200 -0.005 0.000 1.005 212 S CB -0.501 62.727 63.200 0.047 0.000 0.867 212 S HN 0.454 nan 8.310 nan 0.000 0.449 213 T N 2.206 116.813 114.554 0.089 0.000 2.665 213 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 213 T C 1.452 176.229 174.700 0.128 0.000 1.035 213 T CA 1.192 63.345 62.100 0.089 0.000 1.151 213 T CB -0.444 68.473 68.868 0.083 0.000 0.862 213 T HN 0.321 nan 8.240 nan 0.000 0.438 214 F N 1.673 121.573 119.950 -0.082 0.000 2.126 214 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 214 F C 1.974 177.691 175.800 -0.139 0.000 1.096 214 F CA 0.681 58.584 58.000 -0.162 0.000 1.255 214 F CB -0.936 37.931 39.000 -0.222 0.000 0.997 214 F HN 0.124 nan 8.300 nan 0.000 0.479 215 L N -0.576 120.611 121.223 -0.060 0.000 2.093 215 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 215 L C 2.516 179.356 176.870 -0.050 0.000 1.085 215 L CA 1.105 55.813 54.840 -0.220 0.000 0.755 215 L CB -0.590 41.215 42.059 -0.424 0.000 0.904 215 L HN 0.055 nan 8.230 nan 0.000 0.435 216 I N -0.943 119.626 120.570 -0.002 0.000 2.226 216 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 216 I C 2.456 178.742 176.117 0.282 0.000 1.100 216 I CA 0.953 62.308 61.300 0.091 0.000 1.374 216 I CB -0.290 37.774 38.000 0.108 0.000 1.057 216 I HN 0.022 nan 8.210 nan 0.000 0.413 217 V N 0.363 120.431 119.914 0.257 0.000 2.287 217 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 217 V C 2.585 178.837 176.094 0.262 0.000 1.053 217 V CA 1.958 64.427 62.300 0.282 0.000 1.027 217 V CB -0.663 31.292 31.823 0.221 0.000 0.646 217 V HN 0.575 nan 8.190 nan 0.000 0.447 218 C N -0.773 118.673 119.300 0.243 0.000 2.425 218 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 218 C C 2.527 177.684 174.990 0.278 0.000 1.280 218 C CA 0.858 60.079 59.018 0.339 0.000 1.744 218 C CB -1.260 26.628 27.740 0.246 0.000 1.989 218 C HN 0.642 nan 8.230 nan 0.000 0.491 219 F N 0.901 120.850 119.950 -0.002 0.000 2.102 219 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 219 F C 1.947 177.578 175.800 -0.281 0.000 1.105 219 F CA 1.753 59.646 58.000 -0.178 0.000 1.239 219 F CB -0.522 38.281 39.000 -0.329 0.000 0.991 219 F HN 0.164 nan 8.300 nan 0.000 0.474 220 F N 0.424 120.410 119.950 0.060 0.000 2.186 220 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 220 F C 2.493 178.110 175.800 -0.306 0.000 1.090 220 F CA 1.276 59.216 58.000 -0.100 0.000 1.307 220 F CB -0.746 38.266 39.000 0.020 0.000 1.019 220 F HN -0.177 nan 8.300 nan 0.000 0.489 221 R N -0.235 120.141 120.500 -0.206 0.000 2.115 221 R HA -0.191 4.149 4.340 -0.000 0.000 0.230 221 R C 2.123 177.967 176.300 -0.759 0.000 1.111 221 R CA 1.327 57.007 56.100 -0.700 0.000 0.976 221 R CB -0.411 29.493 30.300 -0.660 0.000 0.870 221 R HN 0.247 nan 8.270 nan 0.000 0.445 222 Q N 1.246 120.754 119.800 -0.487 0.000 2.079 222 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 222 Q C 1.920 177.588 176.000 -0.554 0.000 0.974 222 Q CA 1.391 56.957 55.803 -0.395 0.000 0.840 222 Q CB -0.266 28.346 28.738 -0.211 0.000 0.898 222 Q HN 0.313 nan 8.270 nan 0.000 0.430 223 L N 0.136 121.011 121.223 -0.580 0.000 2.079 223 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 223 L C 1.728 178.374 176.870 -0.372 0.000 1.081 223 L CA 1.552 56.073 54.840 -0.531 0.000 0.752 223 L CB -0.223 41.603 42.059 -0.388 0.000 0.896 223 L HN 0.207 nan 8.230 nan 0.000 0.433 224 K N -0.590 119.672 120.400 -0.231 0.000 2.476 224 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 224 K C -0.232 176.581 176.600 0.355 0.000 1.025 224 K CA -0.101 56.232 56.287 0.076 0.000 1.138 224 K CB 0.157 32.643 32.500 -0.023 0.000 0.860 224 K HN 0.044 nan 8.250 nan 0.000 0.515 225 F N -0.631 119.270 119.950 -0.081 0.000 3.034 225 F HA -0.321 4.206 4.527 -0.000 0.000 0.286 225 F C 1.016 176.849 175.800 0.055 0.000 0.804 225 F CA 0.598 58.589 58.000 -0.015 0.000 1.161 225 F CB -2.820 36.190 39.000 0.017 0.000 1.317 225 F HN 0.434 nan 8.300 nan 0.000 0.453 226 H N -1.713 117.279 119.070 -0.130 0.000 2.387 226 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 226 H C 0.843 176.065 175.328 -0.175 0.000 1.090 226 H CA 0.754 56.664 56.048 -0.230 0.000 1.332 226 H CB 0.042 29.509 29.762 -0.492 0.000 1.386 226 H HN 0.095 nan 8.280 nan 0.000 0.516 227 F N 1.764 121.805 119.950 0.151 0.000 2.412 227 F HA 0.121 4.648 4.527 -0.000 0.000 0.348 227 F C 1.173 177.040 175.800 0.111 0.000 1.102 227 F CA -0.762 57.305 58.000 0.112 0.000 1.196 227 F CB 0.692 39.717 39.000 0.042 0.000 1.144 227 F HN -0.059 nan 8.300 nan 0.000 0.541 228 T N -2.145 112.623 114.554 0.356 0.000 2.936 228 T HA 0.312 4.662 4.350 -0.000 0.000 0.282 228 T C 1.071 175.945 174.700 0.291 0.000 1.003 228 T CA -0.185 62.066 62.100 0.252 0.000 1.005 228 T CB 1.315 70.303 68.868 0.201 0.000 1.097 228 T HN 0.555 nan 8.240 nan 0.000 0.532 229 S N 0.261 116.077 115.700 0.194 0.000 2.500 229 S HA -0.098 4.372 4.470 -0.000 0.000 0.239 229 S C 1.417 176.172 174.600 0.258 0.000 0.989 229 S CA 0.746 59.046 58.200 0.166 0.000 0.951 229 S CB -0.563 62.692 63.200 0.092 0.000 0.759 229 S HN 0.772 nan 8.310 nan 0.000 0.523 230 N N 0.134 118.973 118.700 0.231 0.000 2.382 230 N HA 0.060 4.800 4.740 -0.000 0.000 0.200 230 N C -0.543 174.950 175.510 -0.029 0.000 1.122 230 N CA 0.110 53.232 53.050 0.119 0.000 0.870 230 N CB 0.555 39.093 38.487 0.084 0.000 1.176 230 N HN 0.581 nan 8.380 nan 0.000 0.474 231 H N 0.612 119.670 119.070 -0.020 0.000 2.685 231 H HA 0.188 4.744 4.556 -0.000 0.000 0.307 231 H C -0.633 174.726 175.328 0.052 0.000 1.017 231 H CA -0.388 55.626 56.048 -0.057 0.000 1.237 231 H CB 0.148 29.947 29.762 0.062 0.000 1.409 231 H HN 0.212 nan 8.280 nan 0.000 0.488 232 H N 4.302 123.605 119.070 0.389 0.000 3.385 232 H HA -0.050 4.506 4.556 -0.000 0.000 0.205 232 H C -0.405 174.949 175.328 0.043 0.000 1.317 232 H CA -0.428 55.718 56.048 0.164 0.000 1.289 232 H CB -1.148 28.439 29.762 -0.291 0.000 2.427 232 H HN 0.566 nan 8.280 nan 0.000 0.522 233 F N 2.619 122.659 119.950 0.149 0.000 2.216 233 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 233 F C 2.289 178.068 175.800 -0.035 0.000 1.085 233 F CA 1.954 59.957 58.000 0.005 0.000 1.326 233 F CB 0.041 39.080 39.000 0.064 0.000 1.027 233 F HN 0.448 nan 8.300 nan 0.000 0.497 234 G N -0.250 108.546 108.800 -0.006 0.000 2.440 234 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.218 234 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.218 234 G C 1.582 176.230 174.900 -0.420 0.000 1.154 234 G CA 0.926 46.003 45.100 -0.039 0.000 0.767 234 G HN 0.475 nan 8.290 nan 0.000 0.552 235 F N 1.197 120.782 119.950 -0.607 0.000 2.146 235 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 235 F C 2.635 177.939 175.800 -0.827 0.000 1.096 235 F CA 1.832 59.362 58.000 -0.783 0.000 1.275 235 F CB -0.053 38.322 39.000 -1.043 0.000 1.008 235 F HN 0.219 nan 8.300 nan 0.000 0.480 236 E N 0.063 119.795 120.200 -0.780 0.000 2.077 236 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 236 E C 2.329 178.005 176.600 -1.540 0.000 0.989 236 E CA 1.001 56.749 56.400 -1.087 0.000 0.800 236 E CB -0.355 28.836 29.700 -0.849 0.000 0.746 236 E HN 0.503 nan 8.360 nan 0.000 0.452 237 A N 1.159 123.059 122.820 -1.533 0.000 1.930 237 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 237 A C 2.331 179.513 177.584 -0.670 0.000 1.175 237 A CA 1.565 52.972 52.037 -1.050 0.000 0.627 237 A CB -0.486 18.048 19.000 -0.777 0.000 0.815 237 A HN 0.304 nan 8.150 nan 0.000 0.443 238 A N -0.244 121.849 122.820 -1.213 0.000 1.969 238 A HA 0.222 4.542 4.320 -0.000 0.000 0.218 238 A C 2.439 179.643 177.584 -0.634 0.000 1.169 238 A CA 1.856 53.105 52.037 -1.313 0.000 0.635 238 A CB -0.812 17.107 19.000 -1.803 0.000 0.810 238 A HN 0.945 nan 8.150 nan 0.000 0.445 239 A N -1.087 121.254 122.820 -0.798 0.000 1.873 239 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 239 A C 1.955 179.466 177.584 -0.121 0.000 1.186 239 A CA 1.365 53.068 52.037 -0.558 0.000 0.616 239 A CB -0.771 17.814 19.000 -0.691 0.000 0.823 239 A HN 0.691 nan 8.150 nan 0.000 0.442 240 W N -1.207 120.028 121.300 -0.108 0.000 2.355 240 W HA -0.141 4.519 4.660 -0.000 0.000 0.309 240 W C 2.195 178.834 176.519 0.201 0.000 1.206 240 W CA 0.831 58.244 57.345 0.112 0.000 1.284 240 W CB -1.588 27.942 29.460 0.117 0.000 1.145 240 W HN 0.555 nan 8.180 nan 0.000 0.502 241 Y N -0.950 119.548 120.300 0.330 0.000 2.181 241 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 241 Y C 2.580 178.706 175.900 0.377 0.000 1.146 241 Y CA 2.080 60.417 58.100 0.396 0.000 1.164 241 Y CB -0.896 37.795 38.460 0.385 0.000 0.982 241 Y HN -0.022 nan 8.280 nan 0.000 0.515 242 W N 0.112 121.450 121.300 0.062 0.000 2.358 242 W HA -0.249 4.411 4.660 -0.000 0.000 0.303 242 W C 1.953 178.420 176.519 -0.087 0.000 1.208 242 W CA 2.035 59.319 57.345 -0.101 0.000 1.274 242 W CB -0.358 28.945 29.460 -0.262 0.000 1.138 242 W HN 0.249 nan 8.180 nan 0.000 0.515 243 H N -0.664 118.469 119.070 0.105 0.000 2.389 243 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 243 H C 1.941 177.255 175.328 -0.024 0.000 1.081 243 H CA 1.603 57.669 56.048 0.030 0.000 1.345 243 H CB -1.237 28.611 29.762 0.143 0.000 1.393 243 H HN 0.312 nan 8.280 nan 0.000 0.520 244 F N 1.120 121.065 119.950 -0.008 0.000 2.075 244 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 244 F C 2.267 177.941 175.800 -0.211 0.000 1.113 244 F CA 1.025 58.962 58.000 -0.104 0.000 1.218 244 F CB -0.557 38.361 39.000 -0.137 0.000 0.984 244 F HN -0.147 nan 8.300 nan 0.000 0.472 245 V N 0.978 120.471 119.914 -0.701 0.000 2.392 245 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 245 V C 2.170 177.959 176.094 -0.508 0.000 1.059 245 V CA 2.368 64.181 62.300 -0.813 0.000 1.051 245 V CB -0.794 30.548 31.823 -0.802 0.000 0.658 245 V HN 0.489 nan 8.190 nan 0.000 0.455 246 D N -0.154 119.959 120.400 -0.478 0.000 2.117 246 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 246 D C 2.031 178.275 176.300 -0.093 0.000 0.982 246 D CA 1.401 55.234 54.000 -0.279 0.000 0.828 246 D CB -0.069 40.597 40.800 -0.223 0.000 0.967 246 D HN 0.267 nan 8.370 nan 0.000 0.464 247 V N 0.105 119.962 119.914 -0.095 0.000 2.427 247 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 247 V C 2.751 178.866 176.094 0.035 0.000 1.051 247 V CA 1.059 63.370 62.300 0.018 0.000 1.048 247 V CB -0.280 31.588 31.823 0.075 0.000 0.666 247 V HN 0.101 nan 8.190 nan 0.000 0.456 248 V N -0.456 119.312 119.914 -0.244 0.000 2.343 248 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 248 V C 2.115 178.093 176.094 -0.193 0.000 1.051 248 V CA 2.350 64.450 62.300 -0.332 0.000 1.036 248 V CB -0.703 30.644 31.823 -0.794 0.000 0.654 248 V HN 0.796 nan 8.190 nan 0.000 0.451 249 W N 0.479 121.529 121.300 -0.417 0.000 2.355 249 W HA -0.182 4.478 4.660 -0.000 0.000 0.309 249 W C 2.119 178.580 176.519 -0.097 0.000 1.206 249 W CA 1.645 58.724 57.345 -0.443 0.000 1.284 249 W CB -0.271 28.937 29.460 -0.419 0.000 1.145 249 W HN 0.240 nan 8.180 nan 0.000 0.502 250 L N -0.329 120.811 121.223 -0.137 0.000 2.079 250 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 250 L C 2.516 179.273 176.870 -0.187 0.000 1.081 250 L CA 1.613 56.353 54.840 -0.165 0.000 0.752 250 L CB -1.185 40.810 42.059 -0.106 0.000 0.896 250 L HN -0.112 nan 8.230 nan 0.000 0.433 251 F N -0.262 119.592 119.950 -0.160 0.000 2.146 251 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 251 F C 2.324 178.158 175.800 0.056 0.000 1.096 251 F CA 1.137 59.075 58.000 -0.104 0.000 1.275 251 F CB -0.368 38.432 39.000 -0.334 0.000 1.008 251 F HN -0.093 nan 8.300 nan 0.000 0.480 252 L N -1.466 119.848 121.223 0.152 0.000 2.017 252 L HA -0.276 4.064 4.340 -0.000 0.000 0.208 252 L C 2.395 179.146 176.870 -0.198 0.000 1.073 252 L CA 1.533 56.315 54.840 -0.096 0.000 0.745 252 L CB -0.843 40.995 42.059 -0.370 0.000 0.894 252 L HN 0.149 nan 8.230 nan 0.000 0.432 253 Y N 0.324 120.260 120.300 -0.606 0.000 2.097 253 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 253 Y C 2.419 178.341 175.900 0.036 0.000 1.152 253 Y CA 1.923 59.760 58.100 -0.439 0.000 1.136 253 Y CB -0.423 37.616 38.460 -0.702 0.000 0.975 253 Y HN -0.156 nan 8.280 nan 0.000 0.498 254 V N -0.871 119.072 119.914 0.049 0.000 2.343 254 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 254 V C 2.367 178.555 176.094 0.157 0.000 1.051 254 V CA 2.076 64.475 62.300 0.165 0.000 1.036 254 V CB -0.854 31.023 31.823 0.090 0.000 0.654 254 V HN 0.387 nan 8.190 nan 0.000 0.451 255 S N -0.255 115.519 115.700 0.122 0.000 2.325 255 S HA 0.036 4.506 4.470 -0.000 0.000 0.214 255 S C 1.875 176.446 174.600 -0.049 0.000 1.031 255 S CA 1.418 59.695 58.200 0.129 0.000 0.972 255 S CB -0.190 63.063 63.200 0.089 0.000 0.908 255 S HN 0.422 nan 8.310 nan 0.000 0.453 256 I N -0.174 120.122 120.570 -0.457 0.000 2.235 256 I HA -0.125 4.045 4.170 -0.000 0.000 0.241 256 I C 2.105 178.119 176.117 -0.172 0.000 1.085 256 I CA 1.388 62.304 61.300 -0.640 0.000 1.378 256 I CB -0.455 37.002 38.000 -0.905 0.000 1.076 256 I HN 0.278 nan 8.210 nan 0.000 0.415 257 Y N -0.672 119.552 120.300 -0.126 0.000 2.184 257 Y HA -0.240 4.310 4.550 -0.000 0.000 0.290 257 Y C 2.335 178.249 175.900 0.022 0.000 1.129 257 Y CA 1.577 59.653 58.100 -0.040 0.000 1.144 257 Y CB -0.370 37.974 38.460 -0.192 0.000 0.995 257 Y HN 0.250 nan 8.280 nan 0.000 0.513 258 W N -0.867 120.353 121.300 -0.134 0.000 2.619 258 W HA -0.088 4.572 4.660 -0.000 0.000 0.309 258 W C 2.186 178.755 176.519 0.084 0.000 1.126 258 W CA 0.259 57.548 57.345 -0.092 0.000 1.472 258 W CB -1.478 27.846 29.460 -0.227 0.000 1.164 258 W HN 0.226 nan 8.180 nan 0.000 0.503 259 W N 1.506 122.811 121.300 0.008 0.000 2.338 259 W HA -0.049 4.611 4.660 -0.000 0.000 0.304 259 W C 2.186 178.804 176.519 0.164 0.000 1.212 259 W CA 3.015 60.335 57.345 -0.040 0.000 1.264 259 W CB -0.801 28.648 29.460 -0.018 0.000 1.142 259 W HN -0.000 nan 8.180 nan 0.000 0.512 260 G N 0.146 109.154 108.800 0.346 0.000 2.956 260 G HA2 0.055 4.015 3.960 -0.000 0.000 0.207 260 G HA3 0.055 4.015 3.960 -0.000 0.000 0.207 260 G C 0.492 175.612 174.900 0.367 0.000 1.162 260 G CA 0.430 45.776 45.100 0.410 0.000 0.796 260 G HN 0.259 nan 8.290 nan 0.000 0.527 261 S N 0.000 115.799 115.700 0.164 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.262 58.200 0.103 0.000 1.107 261 S CB 0.000 63.289 63.200 0.148 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517