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 3abm_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 0.000 175.308 175.328 -0.033 0.000 0.993 3 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 3 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 4 Q N 2.390 121.844 119.800 -0.577 0.000 2.299 4 Q HA 0.359 4.699 4.340 -0.000 0.000 0.246 4 Q C -0.300 175.302 176.000 -0.664 0.000 0.935 4 Q CA -0.141 55.332 55.803 -0.550 0.000 0.887 4 Q CB 1.550 29.900 28.738 -0.646 0.000 1.223 4 Q HN 0.618 nan 8.270 nan 0.000 0.439 5 T N -1.417 112.896 114.554 -0.401 0.000 3.331 5 T HA 0.232 4.582 4.350 -0.000 0.000 0.282 5 T C -0.553 174.060 174.700 -0.145 0.000 1.010 5 T CA -0.428 61.514 62.100 -0.265 0.000 0.928 5 T CB -0.604 68.198 68.868 -0.111 0.000 1.154 5 T HN 0.808 nan 8.240 nan 0.000 0.516 6 H N -1.076 117.976 119.070 -0.031 0.000 2.630 6 H HA 0.840 5.396 4.556 -0.000 0.000 0.343 6 H C 0.937 176.225 175.328 -0.068 0.000 1.232 6 H CA -0.964 55.087 56.048 0.004 0.000 1.294 6 H CB 1.047 30.895 29.762 0.143 0.000 1.746 6 H HN 0.022 nan 8.280 nan 0.000 0.593 7 A N 0.145 122.949 122.820 -0.025 0.000 2.345 7 A HA 0.177 4.497 4.320 -0.000 0.000 0.225 7 A C -0.584 176.906 177.584 -0.156 0.000 1.243 7 A CA -0.323 51.618 52.037 -0.159 0.000 0.875 7 A CB -0.952 17.892 19.000 -0.261 0.000 0.929 7 A HN 0.518 nan 8.150 nan 0.000 0.502 8 Y N -0.772 119.789 120.300 0.435 0.000 2.326 8 Y HA 0.344 4.894 4.550 -0.000 0.000 0.324 8 Y C 0.777 176.875 175.900 0.331 0.000 1.291 8 Y CA -0.500 57.756 58.100 0.259 0.000 1.348 8 Y CB 0.411 38.892 38.460 0.036 0.000 1.294 8 Y HN 0.343 nan 8.280 nan 0.000 0.525 9 H N 3.302 122.542 119.070 0.282 0.000 2.597 9 H HA 0.319 4.875 4.556 -0.000 0.000 0.303 9 H C -0.975 174.404 175.328 0.086 0.000 1.057 9 H CA -1.073 55.066 56.048 0.152 0.000 1.261 9 H CB 0.513 30.339 29.762 0.107 0.000 1.397 9 H HN 0.457 nan 8.280 nan 0.000 0.461 10 M N 6.242 125.953 119.600 0.185 0.000 2.156 10 M HA 0.109 4.589 4.480 -0.000 0.000 0.345 10 M C -0.338 175.834 176.300 -0.215 0.000 1.398 10 M CA -0.517 54.776 55.300 -0.012 0.000 1.148 10 M CB 0.761 33.405 32.600 0.074 0.000 1.663 10 M HN 0.281 nan 8.290 nan 0.000 0.464 11 V N 4.573 124.251 119.914 -0.394 0.000 2.649 11 V HA 0.147 4.267 4.120 -0.000 0.000 0.292 11 V C 0.766 176.735 176.094 -0.209 0.000 1.055 11 V CA -0.729 61.306 62.300 -0.442 0.000 1.023 11 V CB 0.711 32.280 31.823 -0.423 0.000 0.992 11 V HN 0.783 nan 8.190 nan 0.000 0.480 12 N N 4.125 122.740 118.700 -0.142 0.000 2.479 12 N HA 0.221 4.961 4.740 -0.000 0.000 0.257 12 N C -2.497 172.922 175.510 -0.151 0.000 1.232 12 N CA -1.056 51.932 53.050 -0.103 0.000 0.920 12 N CB 0.288 38.739 38.487 -0.061 0.000 1.105 12 N HN 0.512 nan 8.380 nan 0.000 0.444 13 P HA -0.056 nan 4.420 nan 0.000 0.263 13 P C -0.922 176.224 177.300 -0.257 0.000 1.175 13 P CA 0.424 63.416 63.100 -0.180 0.000 0.761 13 P CB 0.603 32.217 31.700 -0.143 0.000 0.794 14 S N 2.633 118.129 115.700 -0.339 0.000 2.538 14 S HA 0.561 5.031 4.470 -0.000 0.000 0.288 14 S C -1.974 172.265 174.600 -0.601 0.000 1.108 14 S CA -1.371 56.510 58.200 -0.531 0.000 0.971 14 S CB 1.175 64.037 63.200 -0.563 0.000 1.041 14 S HN 0.286 nan 8.310 nan 0.000 0.483 15 P HA 0.205 nan 4.420 nan 0.000 0.255 15 P C 0.522 177.522 177.300 -0.500 0.000 1.248 15 P CA 0.091 62.782 63.100 -0.682 0.000 0.807 15 P CB -0.035 31.186 31.700 -0.798 0.000 1.150 16 W N 0.912 122.032 121.300 -0.301 0.000 2.453 16 W HA 0.058 4.718 4.660 -0.000 0.000 0.289 16 W C -0.645 175.751 176.519 -0.204 0.000 1.215 16 W CA -0.013 57.169 57.345 -0.272 0.000 1.297 16 W CB -2.031 27.194 29.460 -0.392 0.000 1.113 16 W HN 0.095 nan 8.180 nan 0.000 0.551 17 P HA -0.228 nan 4.420 nan 0.000 0.216 17 P C 1.711 179.056 177.300 0.074 0.000 1.150 17 P CA 1.422 64.525 63.100 0.006 0.000 0.843 17 P CB -0.166 31.461 31.700 -0.120 0.000 0.787 18 L N -0.672 120.552 121.223 0.000 0.000 2.095 18 L HA -0.059 4.281 4.340 -0.000 0.000 0.204 18 L C 2.166 179.078 176.870 0.069 0.000 1.080 18 L CA 2.290 57.142 54.840 0.019 0.000 0.759 18 L CB -1.693 40.348 42.059 -0.030 0.000 0.914 18 L HN 0.021 nan 8.230 nan 0.000 0.439 19 T N -3.683 110.939 114.554 0.115 0.000 2.867 19 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 19 T C 1.967 176.758 174.700 0.152 0.000 1.057 19 T CA 0.800 62.993 62.100 0.155 0.000 1.136 19 T CB -1.325 67.704 68.868 0.268 0.000 0.874 19 T HN 0.369 nan 8.240 nan 0.000 0.466 20 G N 1.299 110.218 108.800 0.199 0.000 2.418 20 G HA2 0.067 4.027 3.960 -0.000 0.000 0.217 20 G HA3 0.067 4.027 3.960 -0.000 0.000 0.217 20 G C 1.902 176.869 174.900 0.110 0.000 1.158 20 G CA 0.812 46.014 45.100 0.169 0.000 0.771 20 G HN 0.733 nan 8.290 nan 0.000 0.545 21 A N 0.663 123.550 122.820 0.111 0.000 1.873 21 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 21 A C 2.440 180.060 177.584 0.060 0.000 1.186 21 A CA 1.251 53.334 52.037 0.077 0.000 0.616 21 A CB -0.445 18.596 19.000 0.068 0.000 0.823 21 A HN 0.338 nan 8.150 nan 0.000 0.442 22 L N 0.364 121.623 121.223 0.059 0.000 2.083 22 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 22 L C 3.018 179.916 176.870 0.046 0.000 1.083 22 L CA 1.615 56.483 54.840 0.048 0.000 0.752 22 L CB -0.600 41.486 42.059 0.045 0.000 0.899 22 L HN 0.630 nan 8.230 nan 0.000 0.433 23 S N 0.406 116.138 115.700 0.053 0.000 2.382 23 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 23 S C 2.166 176.788 174.600 0.036 0.000 1.027 23 S CA 1.007 59.232 58.200 0.041 0.000 0.991 23 S CB -0.262 62.962 63.200 0.041 0.000 0.823 23 S HN 0.359 nan 8.310 nan 0.000 0.469 24 A N 1.537 124.383 122.820 0.042 0.000 1.933 24 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 24 A C 2.245 179.857 177.584 0.046 0.000 1.175 24 A CA 1.538 53.601 52.037 0.044 0.000 0.628 24 A CB -0.868 18.160 19.000 0.047 0.000 0.814 24 A HN 0.635 nan 8.150 nan 0.000 0.444 25 L N -0.420 120.829 121.223 0.044 0.000 2.093 25 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 25 L C 2.079 178.973 176.870 0.040 0.000 1.085 25 L CA 1.549 56.415 54.840 0.044 0.000 0.755 25 L CB -0.353 41.729 42.059 0.039 0.000 0.904 25 L HN 0.376 nan 8.230 nan 0.000 0.435 26 L N -1.596 119.647 121.223 0.033 0.000 2.179 26 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 26 L C 2.443 179.326 176.870 0.021 0.000 1.096 26 L CA 0.984 55.839 54.840 0.026 0.000 0.779 26 L CB -0.387 41.684 42.059 0.019 0.000 0.922 26 L HN 0.309 nan 8.230 nan 0.000 0.443 27 M N -0.500 119.112 119.600 0.021 0.000 2.156 27 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 27 M C 2.494 178.810 176.300 0.027 0.000 1.067 27 M CA 2.120 57.427 55.300 0.012 0.000 1.131 27 M CB -0.508 32.103 32.600 0.018 0.000 1.368 27 M HN 0.398 nan 8.290 nan 0.000 0.416 28 T N -2.225 112.358 114.554 0.049 0.000 2.701 28 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 28 T C 1.956 176.704 174.700 0.081 0.000 1.040 28 T CA 1.695 63.838 62.100 0.071 0.000 1.147 28 T CB -0.672 68.247 68.868 0.085 0.000 0.865 28 T HN 0.187 nan 8.240 nan 0.000 0.426 29 S N 1.377 117.122 115.700 0.075 0.000 2.387 29 S HA -0.026 4.444 4.470 -0.000 0.000 0.230 29 S C 2.313 176.969 174.600 0.093 0.000 1.035 29 S CA 1.348 59.599 58.200 0.086 0.000 1.014 29 S CB -1.115 62.120 63.200 0.059 0.000 0.836 29 S HN 0.805 nan 8.310 nan 0.000 0.466 30 G N 0.823 109.658 108.800 0.058 0.000 2.403 30 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.216 30 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.216 30 G C 1.335 176.261 174.900 0.043 0.000 1.154 30 G CA 0.336 45.462 45.100 0.044 0.000 0.784 30 G HN 0.442 nan 8.290 nan 0.000 0.538 31 L N 0.633 121.850 121.223 -0.009 0.000 2.083 31 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 31 L C 3.186 179.982 176.870 -0.123 0.000 1.083 31 L CA 1.437 56.186 54.840 -0.151 0.000 0.752 31 L CB -0.654 41.271 42.059 -0.223 0.000 0.899 31 L HN 0.168 nan 8.230 nan 0.000 0.433 32 T N -0.587 114.043 114.554 0.126 0.000 2.684 32 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 32 T C 1.837 176.801 174.700 0.439 0.000 1.036 32 T CA 1.628 63.936 62.100 0.347 0.000 1.148 32 T CB -0.201 68.860 68.868 0.321 0.000 0.863 32 T HN 0.111 nan 8.240 nan 0.000 0.436 33 M N -0.280 119.547 119.600 0.379 0.000 2.175 33 M HA 0.052 4.532 4.480 -0.000 0.000 0.264 33 M C 1.769 178.313 176.300 0.406 0.000 1.063 33 M CA 1.114 56.691 55.300 0.462 0.000 1.119 33 M CB -0.560 32.202 32.600 0.269 0.000 1.377 33 M HN 0.448 nan 8.290 nan 0.000 0.415 34 W N -0.174 121.159 121.300 0.056 0.000 2.378 34 W HA -0.187 4.473 4.660 -0.000 0.000 0.313 34 W C 1.726 178.289 176.519 0.074 0.000 1.197 34 W CA 1.442 58.791 57.345 0.007 0.000 1.304 34 W CB -0.842 28.530 29.460 -0.146 0.000 1.148 34 W HN 0.197 nan 8.180 nan 0.000 0.494 35 F N -0.628 119.282 119.950 -0.067 0.000 2.134 35 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 35 F C 2.534 177.950 175.800 -0.640 0.000 1.097 35 F CA 1.912 59.629 58.000 -0.472 0.000 1.264 35 F CB -1.312 37.433 39.000 -0.424 0.000 1.001 35 F HN 0.075 nan 8.300 nan 0.000 0.479 36 H N -3.892 115.159 119.070 -0.031 0.000 2.885 36 H HA 0.199 4.755 4.556 -0.000 0.000 0.260 36 H C 0.469 175.380 175.328 -0.697 0.000 0.985 36 H CA 0.377 56.156 56.048 -0.448 0.000 1.210 36 H CB 0.346 29.646 29.762 -0.770 0.000 1.466 36 H HN 0.184 nan 8.280 nan 0.000 0.493 37 F N 0.219 120.271 119.950 0.170 0.000 2.815 37 F HA 0.195 4.722 4.527 -0.000 0.000 0.323 37 F C 0.698 176.566 175.800 0.114 0.000 1.151 37 F CA -0.627 57.452 58.000 0.131 0.000 1.191 37 F CB 0.164 39.241 39.000 0.129 0.000 1.069 37 F HN -0.139 nan 8.300 nan 0.000 0.514 38 N N 1.226 120.034 118.700 0.180 0.000 2.696 38 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 38 N C -0.429 175.224 175.510 0.238 0.000 1.090 38 N CA 0.954 54.105 53.050 0.168 0.000 0.716 38 N CB -0.760 37.794 38.487 0.113 0.000 1.020 38 N HN 0.283 nan 8.380 nan 0.000 0.548 39 S N -0.778 115.100 115.700 0.298 0.000 2.541 39 S HA 0.600 5.070 4.470 -0.000 0.000 0.280 39 S C 0.667 175.404 174.600 0.229 0.000 1.112 39 S CA -0.703 57.639 58.200 0.236 0.000 0.925 39 S CB 1.172 64.476 63.200 0.174 0.000 1.067 39 S HN 0.241 nan 8.310 nan 0.000 0.479 40 M N 2.789 122.454 119.600 0.108 0.000 2.371 40 M HA 0.084 4.564 4.480 -0.000 0.000 0.246 40 M C 1.289 177.556 176.300 -0.056 0.000 1.103 40 M CA 0.135 55.401 55.300 -0.056 0.000 1.010 40 M CB -0.040 32.458 32.600 -0.170 0.000 1.457 40 M HN 0.702 nan 8.290 nan 0.000 0.486 41 T N 1.246 115.801 114.554 0.002 0.000 2.674 41 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 41 T C 1.739 176.432 174.700 -0.010 0.000 1.039 41 T CA 1.159 63.256 62.100 -0.005 0.000 1.150 41 T CB -0.169 68.707 68.868 0.015 0.000 0.864 41 T HN 0.335 nan 8.240 nan 0.000 0.427 42 L N 0.437 121.665 121.223 0.008 0.000 2.042 42 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 42 L C 2.464 179.323 176.870 -0.017 0.000 1.076 42 L CA 0.917 55.760 54.840 0.005 0.000 0.749 42 L CB -0.459 41.615 42.059 0.025 0.000 0.893 42 L HN 0.238 nan 8.230 nan 0.000 0.432 43 L N -0.762 120.435 121.223 -0.044 0.000 2.017 43 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 43 L C 2.477 179.293 176.870 -0.092 0.000 1.073 43 L CA 1.843 56.632 54.840 -0.085 0.000 0.745 43 L CB -0.441 41.513 42.059 -0.175 0.000 0.894 43 L HN 0.168 nan 8.230 nan 0.000 0.432 44 M N -0.820 118.721 119.600 -0.099 0.000 2.117 44 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 44 M C 2.406 178.676 176.300 -0.050 0.000 1.065 44 M CA 1.703 56.953 55.300 -0.083 0.000 1.114 44 M CB -1.066 31.487 32.600 -0.079 0.000 1.361 44 M HN 0.300 nan 8.290 nan 0.000 0.408 45 I N -0.268 120.281 120.570 -0.034 0.000 2.142 45 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 45 I C 2.597 178.706 176.117 -0.013 0.000 1.078 45 I CA 1.516 62.806 61.300 -0.017 0.000 1.343 45 I CB -1.034 36.962 38.000 -0.007 0.000 1.046 45 I HN 0.327 nan 8.210 nan 0.000 0.405 46 G N 0.895 109.687 108.800 -0.013 0.000 2.422 46 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 46 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 46 G C 1.732 176.625 174.900 -0.011 0.000 1.146 46 G CA 0.452 45.550 45.100 -0.005 0.000 0.769 46 G HN 0.256 nan 8.290 nan 0.000 0.547 47 L N 0.488 121.694 121.223 -0.028 0.000 2.046 47 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 47 L C 3.204 180.062 176.870 -0.021 0.000 1.077 47 L CA 1.573 56.397 54.840 -0.028 0.000 0.747 47 L CB -0.718 41.312 42.059 -0.048 0.000 0.896 47 L HN 0.186 nan 8.230 nan 0.000 0.432 48 T N -1.199 113.341 114.554 -0.023 0.000 2.674 48 T HA -0.188 4.162 4.350 -0.000 0.000 0.265 48 T C 1.935 176.628 174.700 -0.011 0.000 1.039 48 T CA 2.014 64.102 62.100 -0.020 0.000 1.150 48 T CB -0.518 68.337 68.868 -0.022 0.000 0.864 48 T HN 0.556 nan 8.240 nan 0.000 0.427 49 T N 0.847 115.402 114.554 0.001 0.000 2.803 49 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 49 T C 1.848 176.555 174.700 0.011 0.000 1.052 49 T CA 1.632 63.742 62.100 0.017 0.000 1.136 49 T CB -0.586 68.302 68.868 0.033 0.000 0.864 49 T HN 0.357 nan 8.240 nan 0.000 0.467 50 N N 0.623 119.324 118.700 0.002 0.000 2.106 50 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 50 N C 1.951 177.446 175.510 -0.025 0.000 1.029 50 N CA 1.239 54.284 53.050 -0.008 0.000 0.848 50 N CB -0.315 38.169 38.487 -0.006 0.000 1.007 50 N HN 0.157 nan 8.380 nan 0.000 0.423 51 M N 0.258 119.851 119.600 -0.012 0.000 2.117 51 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 51 M C 1.997 178.296 176.300 -0.001 0.000 1.065 51 M CA 1.125 56.426 55.300 0.001 0.000 1.114 51 M CB -1.237 31.361 32.600 -0.002 0.000 1.361 51 M HN 0.242 nan 8.290 nan 0.000 0.408 52 L N -0.905 120.304 121.223 -0.023 0.000 2.093 52 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 52 L C 2.397 179.191 176.870 -0.127 0.000 1.085 52 L CA 1.176 55.992 54.840 -0.040 0.000 0.755 52 L CB -0.978 41.058 42.059 -0.038 0.000 0.904 52 L HN 0.297 nan 8.230 nan 0.000 0.435 53 T N -0.354 114.136 114.554 -0.108 0.000 2.708 53 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 53 T C 1.948 176.504 174.700 -0.239 0.000 1.037 53 T CA 1.456 63.469 62.100 -0.145 0.000 1.146 53 T CB -0.157 68.731 68.868 0.034 0.000 0.865 53 T HN 0.208 nan 8.240 nan 0.000 0.435 54 M N -0.281 119.169 119.600 -0.250 0.000 2.117 54 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 54 M C 2.189 178.351 176.300 -0.231 0.000 1.065 54 M CA 1.650 56.649 55.300 -0.501 0.000 1.114 54 M CB -0.527 31.870 32.600 -0.339 0.000 1.361 54 M HN 0.250 nan 8.290 nan 0.000 0.408 55 Y N 1.540 121.755 120.300 -0.142 0.000 2.040 55 Y HA -0.356 4.194 4.550 -0.000 0.000 0.275 55 Y C 2.356 178.163 175.900 -0.156 0.000 1.171 55 Y CA 2.211 60.267 58.100 -0.073 0.000 1.123 55 Y CB -0.518 37.888 38.460 -0.090 0.000 0.963 55 Y HN 0.249 nan 8.280 nan 0.000 0.493 56 Q N -1.315 118.181 119.800 -0.506 0.000 2.167 56 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 56 Q C 2.122 177.722 176.000 -0.666 0.000 0.970 56 Q CA 1.355 56.689 55.803 -0.783 0.000 0.855 56 Q CB -0.555 27.337 28.738 -1.411 0.000 0.911 56 Q HN 0.669 nan 8.270 nan 0.000 0.438 57 W N 0.165 120.974 121.300 -0.818 0.000 2.378 57 W HA -0.185 4.475 4.660 -0.000 0.000 0.313 57 W C 1.278 177.660 176.519 -0.229 0.000 1.197 57 W CA 1.059 58.139 57.345 -0.442 0.000 1.304 57 W CB -0.481 28.650 29.460 -0.549 0.000 1.148 57 W HN 0.294 nan 8.180 nan 0.000 0.494 58 W N 0.799 122.148 121.300 0.082 0.000 2.402 58 W HA -0.094 4.566 4.660 -0.000 0.000 0.286 58 W C 2.482 178.951 176.519 -0.083 0.000 1.221 58 W CA 1.183 58.523 57.345 -0.008 0.000 1.257 58 W CB -1.376 28.012 29.460 -0.119 0.000 1.120 58 W HN 0.027 nan 8.180 nan 0.000 0.551 59 R N 0.964 121.430 120.500 -0.056 0.000 2.094 59 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 59 R C 1.586 177.886 176.300 -0.001 0.000 1.137 59 R CA 2.440 58.453 56.100 -0.146 0.000 0.943 59 R CB -0.535 29.523 30.300 -0.404 0.000 0.850 59 R HN -0.037 nan 8.270 nan 0.000 0.433 60 D N -0.215 120.219 120.400 0.057 0.000 2.144 60 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 60 D C 1.918 178.319 176.300 0.168 0.000 0.984 60 D CA 1.025 55.108 54.000 0.138 0.000 0.834 60 D CB -0.104 40.816 40.800 0.200 0.000 0.955 60 D HN 0.114 nan 8.370 nan 0.000 0.465 61 V N 0.805 120.863 119.914 0.240 0.000 2.427 61 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 61 V C 2.382 178.527 176.094 0.085 0.000 1.051 61 V CA 0.994 63.464 62.300 0.283 0.000 1.048 61 V CB -0.293 31.800 31.823 0.449 0.000 0.666 61 V HN 0.198 nan 8.190 nan 0.000 0.456 62 I N -0.427 120.144 120.570 0.003 0.000 2.252 62 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 62 I C 2.715 178.564 176.117 -0.446 0.000 1.102 62 I CA 1.443 62.601 61.300 -0.237 0.000 1.385 62 I CB -0.415 37.464 38.000 -0.202 0.000 1.064 62 I HN 0.182 nan 8.210 nan 0.000 0.414 63 R N 0.706 121.084 120.500 -0.202 0.000 2.103 63 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 63 R C 2.064 178.358 176.300 -0.011 0.000 1.142 63 R CA 1.663 57.743 56.100 -0.033 0.000 0.960 63 R CB -0.338 30.058 30.300 0.160 0.000 0.858 63 R HN 0.462 nan 8.270 nan 0.000 0.439 64 E N -0.366 119.850 120.200 0.027 0.000 2.285 64 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 64 E C 1.846 178.425 176.600 -0.035 0.000 0.997 64 E CA 1.259 57.747 56.400 0.147 0.000 0.845 64 E CB 0.292 30.173 29.700 0.301 0.000 0.782 64 E HN 0.369 nan 8.360 nan 0.000 0.491 65 S N -0.571 114.950 115.700 -0.299 0.000 2.559 65 S HA -0.003 4.467 4.470 -0.000 0.000 0.212 65 S C 2.142 176.500 174.600 -0.403 0.000 0.994 65 S CA 0.554 58.437 58.200 -0.528 0.000 0.903 65 S CB -0.462 62.110 63.200 -1.045 0.000 0.861 65 S HN -0.014 nan 8.310 nan 0.000 0.601 66 T N 1.913 116.162 114.554 -0.508 0.000 2.699 66 T HA 0.020 4.370 4.350 -0.000 0.000 0.268 66 T C 1.305 175.881 174.700 -0.206 0.000 1.036 66 T CA 1.796 63.589 62.100 -0.512 0.000 1.147 66 T CB -0.589 67.711 68.868 -0.945 0.000 0.862 66 T HN 0.484 nan 8.240 nan 0.000 0.446 67 F N 0.306 120.136 119.950 -0.200 0.000 2.582 67 F HA 0.198 4.725 4.527 -0.000 0.000 0.290 67 F C 2.577 178.305 175.800 -0.120 0.000 1.115 67 F CA -0.095 57.817 58.000 -0.147 0.000 1.445 67 F CB 0.174 39.105 39.000 -0.117 0.000 1.126 67 F HN 0.063 nan 8.300 nan 0.000 0.574 68 Q N -0.121 119.696 119.800 0.030 0.000 2.246 68 Q HA 0.213 4.553 4.340 -0.000 0.000 0.222 68 Q C 1.323 177.152 176.000 -0.285 0.000 0.851 68 Q CA 0.437 56.188 55.803 -0.086 0.000 0.945 68 Q CB 1.308 30.049 28.738 0.005 0.000 1.122 68 Q HN 0.414 nan 8.270 nan 0.000 0.508 69 G N 1.366 110.038 108.800 -0.213 0.000 2.198 69 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 69 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 69 G C 0.372 175.145 174.900 -0.212 0.000 1.025 69 G CA 0.501 45.485 45.100 -0.193 0.000 0.769 69 G HN 0.453 nan 8.290 nan 0.000 0.507 70 H N -0.328 118.698 119.070 -0.073 0.000 2.546 70 H HA 0.021 4.577 4.556 -0.000 0.000 0.277 70 H C 0.866 176.248 175.328 0.090 0.000 1.004 70 H CA 0.844 56.822 56.048 -0.116 0.000 1.231 70 H CB 0.222 29.647 29.762 -0.563 0.000 1.382 70 H HN 0.720 nan 8.280 nan 0.000 0.580 71 H N 2.045 121.158 119.070 0.073 0.000 2.820 71 H HA 0.086 4.642 4.556 -0.000 0.000 0.248 71 H C 0.605 176.024 175.328 0.152 0.000 1.714 71 H CA -0.458 55.682 56.048 0.153 0.000 1.334 71 H CB 0.241 30.161 29.762 0.263 0.000 1.693 71 H HN 0.214 nan 8.280 nan 0.000 0.548 72 T N -0.469 114.176 114.554 0.152 0.000 2.766 72 T HA 0.019 4.369 4.350 -0.000 0.000 0.295 72 T C -1.503 173.195 174.700 -0.004 0.000 1.024 72 T CA -1.709 60.424 62.100 0.056 0.000 1.018 72 T CB 1.060 69.921 68.868 -0.012 0.000 1.002 72 T HN 0.144 nan 8.240 nan 0.000 0.532 73 P HA -0.018 nan 4.420 nan 0.000 0.219 73 P C 1.383 178.643 177.300 -0.066 0.000 1.146 73 P CA 1.282 64.338 63.100 -0.075 0.000 0.808 73 P CB -0.234 31.431 31.700 -0.058 0.000 0.779 74 A N -1.059 121.714 122.820 -0.079 0.000 1.903 74 A HA -0.067 4.253 4.320 -0.000 0.000 0.213 74 A C 2.249 179.853 177.584 0.032 0.000 1.185 74 A CA 1.090 53.098 52.037 -0.049 0.000 0.628 74 A CB -1.407 17.432 19.000 -0.268 0.000 0.830 74 A HN -0.024 nan 8.150 nan 0.000 0.446 75 V N 0.206 120.113 119.914 -0.012 0.000 2.287 75 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 75 V C 2.725 178.752 176.094 -0.111 0.000 1.053 75 V CA 2.407 64.707 62.300 0.000 0.000 1.027 75 V CB -0.795 31.011 31.823 -0.029 0.000 0.646 75 V HN 0.745 nan 8.190 nan 0.000 0.447 76 Q N -0.526 119.194 119.800 -0.134 0.000 2.124 76 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 76 Q C 2.428 178.254 176.000 -0.290 0.000 0.977 76 Q CA 1.369 57.034 55.803 -0.231 0.000 0.850 76 Q CB -0.052 28.562 28.738 -0.206 0.000 0.901 76 Q HN 0.414 nan 8.270 nan 0.000 0.429 77 K N -0.376 119.935 120.400 -0.148 0.000 2.097 77 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 77 K C 1.910 178.473 176.600 -0.061 0.000 1.050 77 K CA 1.256 57.464 56.287 -0.132 0.000 0.938 77 K CB -0.434 32.061 32.500 -0.009 0.000 0.718 77 K HN 0.375 nan 8.250 nan 0.000 0.442 78 G N 1.117 109.957 108.800 0.067 0.000 2.418 78 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 78 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 78 G C 1.630 176.569 174.900 0.066 0.000 1.158 78 G CA 0.412 45.614 45.100 0.171 0.000 0.771 78 G HN 0.219 nan 8.290 nan 0.000 0.545 79 L N -0.221 120.922 121.223 -0.133 0.000 2.201 79 L HA 0.017 4.357 4.340 -0.000 0.000 0.212 79 L C 3.132 179.847 176.870 -0.258 0.000 1.105 79 L CA 0.582 55.310 54.840 -0.187 0.000 0.775 79 L CB -0.215 41.624 42.059 -0.366 0.000 0.913 79 L HN 0.166 nan 8.230 nan 0.000 0.440 80 R N -1.092 119.161 120.500 -0.412 0.000 2.066 80 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 80 R C 2.282 178.697 176.300 0.192 0.000 1.131 80 R CA 1.449 57.530 56.100 -0.032 0.000 0.955 80 R CB -0.551 29.718 30.300 -0.052 0.000 0.851 80 R HN 0.207 nan 8.270 nan 0.000 0.432 81 Y N 0.597 120.978 120.300 0.135 0.000 2.165 81 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 81 Y C 2.650 178.649 175.900 0.166 0.000 1.155 81 Y CA 1.515 59.692 58.100 0.128 0.000 1.164 81 Y CB -0.997 37.508 38.460 0.073 0.000 0.978 81 Y HN 0.193 nan 8.280 nan 0.000 0.513 82 G N -0.900 108.090 108.800 0.316 0.000 2.422 82 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 82 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 82 G C 1.673 176.779 174.900 0.343 0.000 1.146 82 G CA 1.145 46.410 45.100 0.275 0.000 0.769 82 G HN 0.347 nan 8.290 nan 0.000 0.547 83 M N 0.154 120.019 119.600 0.441 0.000 2.236 83 M HA 0.276 4.756 4.480 -0.000 0.000 0.266 83 M C 2.269 178.873 176.300 0.507 0.000 1.070 83 M CA 0.972 56.600 55.300 0.548 0.000 1.137 83 M CB -0.222 32.819 32.600 0.736 0.000 1.378 83 M HN 0.197 nan 8.290 nan 0.000 0.426 84 I N -0.377 120.441 120.570 0.414 0.000 2.179 84 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 84 I C 2.002 178.232 176.117 0.187 0.000 1.088 84 I CA 1.275 62.705 61.300 0.217 0.000 1.357 84 I CB -0.501 37.564 38.000 0.109 0.000 1.051 84 I HN 0.286 nan 8.210 nan 0.000 0.409 85 L N -0.477 120.881 121.223 0.224 0.000 2.083 85 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 85 L C 2.536 179.519 176.870 0.187 0.000 1.083 85 L CA 1.261 56.205 54.840 0.174 0.000 0.752 85 L CB -0.677 41.487 42.059 0.175 0.000 0.899 85 L HN 0.220 nan 8.230 nan 0.000 0.433 86 F N 0.767 120.785 119.950 0.113 0.000 2.146 86 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 86 F C 2.250 178.075 175.800 0.041 0.000 1.096 86 F CA 1.300 59.355 58.000 0.092 0.000 1.275 86 F CB -0.166 38.911 39.000 0.130 0.000 1.008 86 F HN -0.129 nan 8.300 nan 0.000 0.480 87 I N 0.037 120.586 120.570 -0.034 0.000 2.286 87 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 87 I C 2.398 178.301 176.117 -0.356 0.000 1.115 87 I CA 1.299 62.375 61.300 -0.373 0.000 1.392 87 I CB -0.444 37.465 38.000 -0.151 0.000 1.065 87 I HN 0.157 nan 8.210 nan 0.000 0.418 88 I N 0.656 121.142 120.570 -0.139 0.000 2.151 88 I HA -0.380 3.790 4.170 -0.000 0.000 0.243 88 I C 2.755 178.826 176.117 -0.077 0.000 1.080 88 I CA 2.064 63.318 61.300 -0.076 0.000 1.339 88 I CB -0.389 37.603 38.000 -0.013 0.000 1.039 88 I HN 0.349 nan 8.210 nan 0.000 0.409 89 S N -0.010 115.627 115.700 -0.105 0.000 2.423 89 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 89 S C 1.749 176.291 174.600 -0.096 0.000 1.014 89 S CA 0.837 58.990 58.200 -0.079 0.000 0.965 89 S CB -0.326 62.831 63.200 -0.072 0.000 0.785 89 S HN 0.449 nan 8.310 nan 0.000 0.495 90 E N 0.926 120.978 120.200 -0.248 0.000 2.158 90 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 90 E C 2.225 179.025 176.600 0.333 0.000 0.982 90 E CA 0.807 57.179 56.400 -0.046 0.000 0.823 90 E CB -0.327 29.182 29.700 -0.318 0.000 0.766 90 E HN 0.448 nan 8.360 nan 0.000 0.468 91 V N 1.993 122.021 119.914 0.190 0.000 2.261 91 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 91 V C 2.440 178.688 176.094 0.258 0.000 1.047 91 V CA 1.218 63.714 62.300 0.327 0.000 1.015 91 V CB -0.396 31.510 31.823 0.138 0.000 0.642 91 V HN 0.270 nan 8.190 nan 0.000 0.446 92 L N -1.042 120.272 121.223 0.151 0.000 2.079 92 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 92 L C 2.345 179.317 176.870 0.171 0.000 1.081 92 L CA 2.189 57.106 54.840 0.130 0.000 0.752 92 L CB -1.268 40.842 42.059 0.086 0.000 0.896 92 L HN 0.412 nan 8.230 nan 0.000 0.433 93 F N 0.133 120.091 119.950 0.013 0.000 2.102 93 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 93 F C 2.368 178.129 175.800 -0.066 0.000 1.105 93 F CA 1.373 59.317 58.000 -0.094 0.000 1.239 93 F CB -0.531 38.376 39.000 -0.155 0.000 0.991 93 F HN -0.076 nan 8.300 nan 0.000 0.474 94 F N 0.327 120.415 119.950 0.231 0.000 2.134 94 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 94 F C 2.500 178.510 175.800 0.350 0.000 1.097 94 F CA 1.885 60.059 58.000 0.290 0.000 1.264 94 F CB -1.147 38.059 39.000 0.344 0.000 1.001 94 F HN -0.144 nan 8.300 nan 0.000 0.479 95 T N -0.492 114.292 114.554 0.384 0.000 2.649 95 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 95 T C 2.250 177.114 174.700 0.272 0.000 1.036 95 T CA 1.664 63.934 62.100 0.283 0.000 1.157 95 T CB -1.168 67.783 68.868 0.139 0.000 0.861 95 T HN 0.493 nan 8.240 nan 0.000 0.445 96 G N -0.088 108.721 108.800 0.016 0.000 2.448 96 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.219 96 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.219 96 G C 1.183 175.939 174.900 -0.239 0.000 1.127 96 G CA 0.354 45.361 45.100 -0.155 0.000 0.766 96 G HN 0.479 nan 8.290 nan 0.000 0.552 97 F N -0.303 119.637 119.950 -0.016 0.000 2.293 97 F HA 0.257 4.784 4.527 -0.000 0.000 0.297 97 F C 2.213 178.033 175.800 0.034 0.000 1.089 97 F CA 0.090 58.060 58.000 -0.049 0.000 1.377 97 F CB -0.458 38.431 39.000 -0.184 0.000 1.051 97 F HN 0.050 nan 8.300 nan 0.000 0.511 98 F N -1.220 118.930 119.950 0.334 0.000 2.134 98 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 98 F C 2.332 178.410 175.800 0.463 0.000 1.097 98 F CA 1.204 59.421 58.000 0.362 0.000 1.264 98 F CB -0.857 38.321 39.000 0.298 0.000 1.001 98 F HN 0.039 nan 8.300 nan 0.000 0.479 99 W N 1.442 122.945 121.300 0.338 0.000 2.315 99 W HA -0.307 4.353 4.660 -0.000 0.000 0.323 99 W C 2.504 179.125 176.519 0.169 0.000 1.233 99 W CA 2.278 59.747 57.345 0.207 0.000 1.267 99 W CB -1.165 28.337 29.460 0.070 0.000 1.160 99 W HN 0.032 nan 8.180 nan 0.000 0.474 100 A N -0.049 122.985 122.820 0.358 0.000 1.892 100 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 100 A C 2.054 179.776 177.584 0.230 0.000 1.188 100 A CA 2.084 54.233 52.037 0.187 0.000 0.631 100 A CB -1.644 17.415 19.000 0.097 0.000 0.822 100 A HN 0.387 nan 8.150 nan 0.000 0.447 101 F N -0.899 119.092 119.950 0.069 0.000 2.113 101 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 101 F C 2.114 177.808 175.800 -0.176 0.000 1.103 101 F CA 1.590 59.520 58.000 -0.116 0.000 1.248 101 F CB -0.577 38.259 39.000 -0.274 0.000 0.999 101 F HN 0.303 nan 8.300 nan 0.000 0.475 102 Y N -0.771 119.453 120.300 -0.127 0.000 2.242 102 Y HA -0.233 4.317 4.550 -0.000 0.000 0.291 102 Y C 2.701 178.478 175.900 -0.205 0.000 1.137 102 Y CA 1.856 59.774 58.100 -0.302 0.000 1.181 102 Y CB -0.877 37.508 38.460 -0.126 0.000 0.989 102 Y HN 0.252 nan 8.280 nan 0.000 0.527 103 H N -0.687 118.429 119.070 0.076 0.000 2.319 103 H HA -0.177 4.379 4.556 -0.000 0.000 0.297 103 H C 2.194 177.475 175.328 -0.078 0.000 1.097 103 H CA 2.166 58.254 56.048 0.066 0.000 1.285 103 H CB -0.012 29.863 29.762 0.188 0.000 1.368 103 H HN 0.120 nan 8.280 nan 0.000 0.495 104 S N -0.974 114.699 115.700 -0.044 0.000 2.414 104 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 104 S C 2.258 176.575 174.600 -0.472 0.000 1.022 104 S CA 0.777 58.906 58.200 -0.118 0.000 0.958 104 S CB -0.041 63.131 63.200 -0.047 0.000 0.797 104 S HN 0.679 nan 8.310 nan 0.000 0.493 105 S N 1.560 116.662 115.700 -0.998 0.000 2.446 105 S HA 0.191 4.660 4.470 -0.000 0.000 0.225 105 S C 1.714 175.973 174.600 -0.568 0.000 1.016 105 S CA 0.275 57.574 58.200 -1.501 0.000 0.943 105 S CB -0.486 61.293 63.200 -2.368 0.000 0.786 105 S HN 0.368 nan 8.310 nan 0.000 0.508 106 L N 0.799 121.852 121.223 -0.284 0.000 2.240 106 L HA 0.269 4.609 4.340 -0.000 0.000 0.211 106 L C 1.485 178.304 176.870 -0.085 0.000 1.106 106 L CA 0.877 55.677 54.840 -0.065 0.000 0.793 106 L CB -0.248 41.809 42.059 -0.004 0.000 0.927 106 L HN 0.462 nan 8.230 nan 0.000 0.446 107 A N 0.547 123.288 122.820 -0.131 0.000 3.204 107 A HA 0.422 4.742 4.320 -0.000 0.000 0.327 107 A C -2.402 175.165 177.584 -0.029 0.000 0.998 107 A CA -1.121 50.865 52.037 -0.086 0.000 0.891 107 A CB -0.392 18.522 19.000 -0.143 0.000 1.061 107 A HN -0.089 nan 8.150 nan 0.000 0.478 108 P HA 0.176 nan 4.420 nan 0.000 0.268 108 P C 0.495 177.844 177.300 0.081 0.000 1.204 108 P CA 0.575 63.756 63.100 0.135 0.000 0.768 108 P CB 0.910 32.761 31.700 0.252 0.000 0.842 109 T N 0.384 114.992 114.554 0.089 0.000 2.824 109 T HA 0.296 4.646 4.350 -0.000 0.000 0.277 109 T C -1.793 172.931 174.700 0.040 0.000 0.975 109 T CA -1.871 60.262 62.100 0.055 0.000 0.966 109 T CB 0.194 69.099 68.868 0.062 0.000 1.054 109 T HN 0.083 nan 8.240 nan 0.000 0.533 110 P HA -0.073 nan 4.420 nan 0.000 0.216 110 P C 1.176 178.480 177.300 0.007 0.000 1.150 110 P CA 1.072 64.180 63.100 0.012 0.000 0.843 110 P CB -0.033 31.673 31.700 0.009 0.000 0.787 111 E N -0.973 119.236 120.200 0.014 0.000 2.267 111 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 111 E C 1.598 178.194 176.600 -0.007 0.000 0.998 111 E CA 0.840 57.244 56.400 0.005 0.000 0.830 111 E CB -0.711 28.998 29.700 0.015 0.000 0.751 111 E HN 0.291 nan 8.360 nan 0.000 0.491 112 L N -1.622 119.600 121.223 -0.001 0.000 2.567 112 L HA 0.239 4.579 4.340 -0.000 0.000 0.225 112 L C 1.313 178.149 176.870 -0.057 0.000 1.119 112 L CA 0.410 55.230 54.840 -0.033 0.000 0.871 112 L CB 0.237 42.298 42.059 0.004 0.000 1.036 112 L HN 0.358 nan 8.230 nan 0.000 0.459 113 G N -0.797 107.983 108.800 -0.032 0.000 2.184 113 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.206 113 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.206 113 G C 0.878 175.766 174.900 -0.020 0.000 0.995 113 G CA -0.155 44.921 45.100 -0.039 0.000 0.651 113 G HN 0.505 nan 8.290 nan 0.000 0.511 114 G N -1.237 107.564 108.800 0.002 0.000 2.203 114 G HA2 0.014 3.974 3.960 -0.000 0.000 0.263 114 G HA3 0.014 3.974 3.960 -0.000 0.000 0.263 114 G C 1.054 175.967 174.900 0.022 0.000 1.012 114 G CA 1.493 46.603 45.100 0.016 0.000 0.749 114 G HN 2.390 nan 8.290 nan 0.000 0.512 115 C N -3.362 115.952 119.300 0.024 0.000 3.236 115 C HA 0.921 5.381 4.460 -0.000 0.000 0.312 115 C C -0.347 174.697 174.990 0.090 0.000 1.374 115 C CA -1.751 57.284 59.018 0.028 0.000 1.455 115 C CB 2.047 29.766 27.740 -0.035 0.000 1.834 115 C HN 0.779 nan 8.230 nan 0.000 0.460 116 W N 1.971 123.196 121.300 -0.125 0.000 2.957 116 W HA 0.524 5.184 4.660 -0.000 0.000 0.336 116 W C -2.647 173.769 176.519 -0.172 0.000 1.087 116 W CA -1.493 55.768 57.345 -0.140 0.000 1.235 116 W CB 1.823 31.181 29.460 -0.171 0.000 1.399 116 W HN 0.743 nan 8.180 nan 0.000 0.480 117 P HA 0.186 nan 4.420 nan 0.000 0.269 117 P C -2.481 174.352 177.300 -0.778 0.000 1.215 117 P CA -0.709 61.706 63.100 -1.142 0.000 0.780 117 P CB -0.215 30.912 31.700 -0.956 0.000 0.898 118 P HA -0.019 nan 4.420 nan 0.000 0.269 118 P C -0.179 176.864 177.300 -0.428 0.000 1.211 118 P CA 0.448 63.251 63.100 -0.495 0.000 0.781 118 P CB 0.013 31.426 31.700 -0.479 0.000 0.877 119 T N 1.850 116.238 114.554 -0.277 0.000 2.908 119 T HA 0.291 4.641 4.350 -0.000 0.000 0.301 119 T C 1.371 175.897 174.700 -0.291 0.000 1.019 119 T CA 1.555 63.512 62.100 -0.239 0.000 1.152 119 T CB -0.510 68.270 68.868 -0.147 0.000 0.966 119 T HN 0.825 nan 8.240 nan 0.000 0.540 120 G N 2.789 111.379 108.800 -0.349 0.000 2.175 120 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 120 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 120 G C 0.111 174.634 174.900 -0.627 0.000 0.982 120 G CA -0.568 44.310 45.100 -0.369 0.000 0.641 120 G HN 0.629 nan 8.290 nan 0.000 0.527 121 I N 2.313 122.414 120.570 -0.782 0.000 2.336 121 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 121 I C -0.219 175.291 176.117 -1.012 0.000 0.991 121 I CA -0.683 60.089 61.300 -0.881 0.000 1.227 121 I CB 1.036 38.355 38.000 -1.135 0.000 1.366 121 I HN 0.099 nan 8.210 nan 0.000 0.466 122 H N 6.348 125.235 119.070 -0.305 0.000 2.718 122 H HA 0.386 4.942 4.556 -0.000 0.000 0.295 122 H C -2.294 172.945 175.328 -0.148 0.000 1.051 122 H CA -1.840 54.087 56.048 -0.200 0.000 1.260 122 H CB 0.977 30.688 29.762 -0.085 0.000 1.403 122 H HN 0.259 nan 8.280 nan 0.000 0.488 123 P HA 0.070 nan 4.420 nan 0.000 0.272 123 P C 0.458 177.848 177.300 0.149 0.000 1.240 123 P CA -0.505 62.537 63.100 -0.096 0.000 0.791 123 P CB 1.079 32.728 31.700 -0.084 0.000 0.978 124 L N 1.146 122.528 121.223 0.265 0.000 2.464 124 L HA 0.194 4.534 4.340 -0.000 0.000 0.264 124 L C 1.042 178.059 176.870 0.245 0.000 1.199 124 L CA -0.381 54.628 54.840 0.282 0.000 0.818 124 L CB -0.079 42.217 42.059 0.394 0.000 1.102 124 L HN 0.395 nan 8.230 nan 0.000 0.473 125 N N 2.449 121.270 118.700 0.202 0.000 2.430 125 N HA 0.128 4.868 4.740 -0.000 0.000 0.265 125 N C -1.817 173.815 175.510 0.203 0.000 1.100 125 N CA -1.849 51.300 53.050 0.166 0.000 0.961 125 N CB 1.325 39.881 38.487 0.115 0.000 1.075 125 N HN 0.270 nan 8.380 nan 0.000 0.478 126 P HA -0.055 nan 4.420 nan 0.000 0.230 126 P C 0.910 178.316 177.300 0.177 0.000 1.158 126 P CA 0.445 63.669 63.100 0.206 0.000 0.769 126 P CB 0.429 32.138 31.700 0.015 0.000 0.807 127 L N -0.665 120.611 121.223 0.089 0.000 2.591 127 L HA 0.156 4.496 4.340 -0.000 0.000 0.228 127 L C 1.650 178.553 176.870 0.054 0.000 1.133 127 L CA 0.855 55.723 54.840 0.047 0.000 0.880 127 L CB -1.306 40.761 42.059 0.014 0.000 1.033 127 L HN 0.065 nan 8.230 nan 0.000 0.450 128 E N -1.084 119.166 120.200 0.085 0.000 3.651 128 E HA 0.113 4.463 4.350 -0.000 0.000 0.355 128 E C 1.637 178.271 176.600 0.057 0.000 0.603 128 E CA -0.104 56.335 56.400 0.065 0.000 1.746 128 E CB 0.101 29.846 29.700 0.075 0.000 2.323 128 E HN -0.130 nan 8.360 nan 0.000 0.497 129 V N 2.002 121.957 119.914 0.068 0.000 2.515 129 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 129 V C -1.204 174.897 176.094 0.011 0.000 1.058 129 V CA 1.637 63.945 62.300 0.014 0.000 1.064 129 V CB -1.271 30.558 31.823 0.010 0.000 0.675 129 V HN 0.276 nan 8.190 nan 0.000 0.461 130 P HA -0.136 nan 4.420 nan 0.000 0.218 130 P C 1.875 179.208 177.300 0.055 0.000 1.149 130 P CA 1.028 64.211 63.100 0.138 0.000 0.817 130 P CB 0.012 31.833 31.700 0.202 0.000 0.785 131 L N -0.819 120.422 121.223 0.029 0.000 2.109 131 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 131 L C 2.012 178.801 176.870 -0.135 0.000 1.086 131 L CA 1.536 56.295 54.840 -0.135 0.000 0.760 131 L CB -1.454 40.574 42.059 -0.050 0.000 0.910 131 L HN -0.120 nan 8.230 nan 0.000 0.437 132 L N -0.126 121.040 121.223 -0.094 0.000 2.017 132 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 132 L C 2.193 178.954 176.870 -0.182 0.000 1.073 132 L CA 1.751 56.521 54.840 -0.117 0.000 0.745 132 L CB -1.218 40.772 42.059 -0.115 0.000 0.894 132 L HN 0.307 nan 8.230 nan 0.000 0.432 133 N N -0.471 118.082 118.700 -0.246 0.000 2.137 133 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 133 N C 1.723 177.079 175.510 -0.257 0.000 1.017 133 N CA 1.996 54.850 53.050 -0.326 0.000 0.859 133 N CB -0.659 37.484 38.487 -0.572 0.000 1.002 133 N HN 0.484 nan 8.380 nan 0.000 0.428 134 T N 0.390 114.865 114.554 -0.132 0.000 2.708 134 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 134 T C 2.181 176.828 174.700 -0.088 0.000 1.037 134 T CA 1.678 63.758 62.100 -0.033 0.000 1.146 134 T CB -0.307 68.393 68.868 -0.280 0.000 0.865 134 T HN 0.496 nan 8.240 nan 0.000 0.435 135 S N 1.046 116.687 115.700 -0.097 0.000 2.428 135 S HA -0.035 4.435 4.470 -0.000 0.000 0.230 135 S C 2.145 176.736 174.600 -0.015 0.000 1.014 135 S CA 0.586 58.757 58.200 -0.048 0.000 0.957 135 S CB -0.747 62.431 63.200 -0.037 0.000 0.784 135 S HN 0.281 nan 8.310 nan 0.000 0.499 136 V N 2.051 121.947 119.914 -0.031 0.000 2.295 136 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 136 V C 2.565 178.676 176.094 0.027 0.000 1.049 136 V CA 1.761 64.076 62.300 0.024 0.000 1.024 136 V CB -0.720 31.098 31.823 -0.009 0.000 0.648 136 V HN 0.486 nan 8.190 nan 0.000 0.447 137 L N -1.032 120.149 121.223 -0.070 0.000 2.095 137 L HA -0.077 4.263 4.340 -0.000 0.000 0.204 137 L C 2.391 179.248 176.870 -0.022 0.000 1.080 137 L CA 1.144 55.911 54.840 -0.122 0.000 0.759 137 L CB -0.441 41.390 42.059 -0.381 0.000 0.914 137 L HN 0.298 nan 8.230 nan 0.000 0.439 138 L N -0.049 121.171 121.223 -0.004 0.000 2.079 138 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 138 L C 2.848 179.769 176.870 0.085 0.000 1.081 138 L CA 1.303 56.168 54.840 0.042 0.000 0.752 138 L CB -0.664 41.410 42.059 0.025 0.000 0.896 138 L HN 0.255 nan 8.230 nan 0.000 0.433 139 A N -0.148 122.720 122.820 0.081 0.000 1.930 139 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 139 A C 2.503 180.176 177.584 0.149 0.000 1.175 139 A CA 1.785 53.886 52.037 0.106 0.000 0.627 139 A CB -0.610 18.447 19.000 0.095 0.000 0.815 139 A HN 0.522 nan 8.150 nan 0.000 0.443 140 S N -0.581 115.224 115.700 0.176 0.000 2.428 140 S HA 0.060 4.530 4.470 -0.000 0.000 0.230 140 S C 1.908 176.681 174.600 0.290 0.000 1.014 140 S CA 1.154 59.499 58.200 0.242 0.000 0.957 140 S CB -0.798 62.646 63.200 0.407 0.000 0.784 140 S HN 0.613 nan 8.310 nan 0.000 0.499 141 G N 1.130 110.095 108.800 0.276 0.000 2.448 141 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.218 141 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.218 141 G C 1.337 176.430 174.900 0.321 0.000 1.135 141 G CA 0.800 46.095 45.100 0.325 0.000 0.784 141 G HN 0.477 nan 8.290 nan 0.000 0.543 142 V N 1.776 121.833 119.914 0.238 0.000 2.346 142 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 142 V C 3.208 179.468 176.094 0.277 0.000 1.037 142 V CA 2.218 64.650 62.300 0.220 0.000 1.029 142 V CB -0.280 31.633 31.823 0.151 0.000 0.663 142 V HN 0.569 nan 8.190 nan 0.000 0.454 143 S N -0.132 115.728 115.700 0.267 0.000 2.406 143 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 143 S C 2.033 176.778 174.600 0.241 0.000 1.020 143 S CA 1.346 59.747 58.200 0.336 0.000 0.965 143 S CB -0.542 62.811 63.200 0.255 0.000 0.798 143 S HN 0.511 nan 8.310 nan 0.000 0.488 144 I N 1.770 122.444 120.570 0.173 0.000 2.439 144 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 144 I C 2.087 178.383 176.117 0.298 0.000 1.139 144 I CA 1.235 62.616 61.300 0.135 0.000 1.438 144 I CB -0.377 37.603 38.000 -0.034 0.000 1.085 144 I HN 0.314 nan 8.210 nan 0.000 0.427 145 T N 0.127 114.906 114.554 0.374 0.000 2.746 145 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 145 T C 1.292 176.317 174.700 0.542 0.000 1.039 145 T CA 1.622 64.016 62.100 0.489 0.000 1.142 145 T CB -0.502 68.617 68.868 0.418 0.000 0.866 145 T HN 0.624 nan 8.240 nan 0.000 0.444 146 W N 2.740 124.172 121.300 0.220 0.000 2.318 146 W HA -0.116 4.544 4.660 -0.000 0.000 0.313 146 W C 2.537 179.150 176.519 0.156 0.000 1.221 146 W CA 0.937 58.373 57.345 0.151 0.000 1.266 146 W CB -1.132 28.375 29.460 0.077 0.000 1.150 146 W HN 0.260 nan 8.180 nan 0.000 0.496 147 A N -0.356 122.452 122.820 -0.020 0.000 1.892 147 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 147 A C 2.231 179.732 177.584 -0.137 0.000 1.188 147 A CA 2.156 54.066 52.037 -0.213 0.000 0.631 147 A CB -1.673 17.280 19.000 -0.080 0.000 0.822 147 A HN 0.704 nan 8.150 nan 0.000 0.447 148 H N -1.843 117.232 119.070 0.008 0.000 2.326 148 H HA -0.157 4.399 4.556 -0.000 0.000 0.301 148 H C 2.097 177.308 175.328 -0.195 0.000 1.081 148 H CA 1.494 57.477 56.048 -0.107 0.000 1.334 148 H CB -0.160 29.748 29.762 0.242 0.000 1.385 148 H HN 0.676 nan 8.280 nan 0.000 0.504 149 H N -0.184 118.840 119.070 -0.077 0.000 2.353 149 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 149 H C 2.574 177.867 175.328 -0.058 0.000 1.090 149 H CA 1.314 57.309 56.048 -0.089 0.000 1.327 149 H CB 0.069 29.860 29.762 0.049 0.000 1.383 149 H HN 0.333 nan 8.280 nan 0.000 0.508 150 S N 0.880 116.631 115.700 0.085 0.000 2.359 150 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 150 S C 2.268 176.799 174.600 -0.114 0.000 1.035 150 S CA 1.095 59.305 58.200 0.018 0.000 1.018 150 S CB -0.411 62.764 63.200 -0.042 0.000 0.876 150 S HN 0.170 nan 8.310 nan 0.000 0.448 151 L N 1.785 122.840 121.223 -0.281 0.000 2.017 151 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 151 L C 2.144 178.870 176.870 -0.239 0.000 1.073 151 L CA 1.808 56.428 54.840 -0.365 0.000 0.745 151 L CB -0.716 40.899 42.059 -0.741 0.000 0.894 151 L HN 0.311 nan 8.230 nan 0.000 0.432 152 M N -0.947 118.502 119.600 -0.252 0.000 2.202 152 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 152 M C 1.633 177.908 176.300 -0.041 0.000 1.063 152 M CA 1.664 56.893 55.300 -0.118 0.000 1.097 152 M CB -0.470 32.002 32.600 -0.214 0.000 1.382 152 M HN 0.315 nan 8.290 nan 0.000 0.413 153 E N -0.125 120.058 120.200 -0.029 0.000 2.489 153 E HA 0.107 4.457 4.350 -0.000 0.000 0.193 153 E C 0.964 177.577 176.600 0.022 0.000 1.057 153 E CA 0.235 56.646 56.400 0.019 0.000 0.866 153 E CB 0.079 29.811 29.700 0.054 0.000 0.916 153 E HN 0.677 nan 8.360 nan 0.000 0.500 154 G N 2.730 111.531 108.800 0.000 0.000 2.147 154 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 154 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 154 G C -0.297 174.611 174.900 0.013 0.000 1.005 154 G CA 0.291 45.398 45.100 0.012 0.000 0.713 154 G HN 0.291 nan 8.290 nan 0.000 0.515 155 D N -0.222 120.181 120.400 0.005 0.000 2.443 155 D HA 0.360 5.000 4.640 -0.000 0.000 0.221 155 D C 1.453 177.724 176.300 -0.048 0.000 1.097 155 D CA -0.725 53.289 54.000 0.024 0.000 0.865 155 D CB 0.559 41.434 40.800 0.126 0.000 1.034 155 D HN 0.345 nan 8.370 nan 0.000 0.511 156 R N 4.137 124.592 120.500 -0.075 0.000 2.066 156 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 156 R C 1.833 178.009 176.300 -0.207 0.000 1.131 156 R CA 1.180 57.190 56.100 -0.151 0.000 0.955 156 R CB 0.089 30.309 30.300 -0.133 0.000 0.851 156 R HN 0.293 nan 8.270 nan 0.000 0.432 157 K N -0.432 119.846 120.400 -0.202 0.000 2.025 157 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 157 K C 1.681 178.115 176.600 -0.276 0.000 1.049 157 K CA 1.836 57.965 56.287 -0.263 0.000 0.933 157 K CB -0.185 32.131 32.500 -0.307 0.000 0.714 157 K HN 0.425 nan 8.250 nan 0.000 0.438 158 H N -0.211 118.819 119.070 -0.068 0.000 2.462 158 H HA -0.037 4.519 4.556 -0.000 0.000 0.292 158 H C 2.079 177.176 175.328 -0.385 0.000 1.049 158 H CA 1.219 57.212 56.048 -0.091 0.000 1.334 158 H CB 0.150 30.012 29.762 0.166 0.000 1.404 158 H HN 0.162 nan 8.280 nan 0.000 0.544 159 M N 0.724 120.192 119.600 -0.220 0.000 2.065 159 M HA -0.173 4.307 4.480 -0.000 0.000 0.259 159 M C 1.913 178.018 176.300 -0.325 0.000 1.069 159 M CA 1.667 56.758 55.300 -0.349 0.000 1.110 159 M CB -0.541 31.858 32.600 -0.334 0.000 1.328 159 M HN 0.345 nan 8.290 nan 0.000 0.405 160 L N -0.236 120.824 121.223 -0.272 0.000 2.083 160 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 160 L C 2.683 179.562 176.870 0.014 0.000 1.083 160 L CA 1.675 56.405 54.840 -0.183 0.000 0.752 160 L CB -0.757 41.115 42.059 -0.311 0.000 0.899 160 L HN 0.503 nan 8.230 nan 0.000 0.433 161 Q N 0.121 119.857 119.800 -0.107 0.000 2.123 161 Q HA -0.170 4.170 4.340 -0.000 0.000 0.199 161 Q C 2.254 178.155 176.000 -0.164 0.000 0.966 161 Q CA 1.408 57.191 55.803 -0.034 0.000 0.845 161 Q CB 0.003 28.756 28.738 0.026 0.000 0.907 161 Q HN 0.481 nan 8.270 nan 0.000 0.439 162 A N 0.962 123.398 122.820 -0.639 0.000 1.898 162 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 162 A C 1.977 179.400 177.584 -0.268 0.000 1.181 162 A CA 1.105 52.678 52.037 -0.774 0.000 0.620 162 A CB -0.618 17.517 19.000 -1.441 0.000 0.819 162 A HN 0.467 nan 8.150 nan 0.000 0.442 163 L N -1.451 119.671 121.223 -0.168 0.000 2.093 163 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 163 L C 2.137 178.982 176.870 -0.042 0.000 1.085 163 L CA 2.022 56.837 54.840 -0.042 0.000 0.755 163 L CB -0.791 41.318 42.059 0.083 0.000 0.904 163 L HN 0.442 nan 8.230 nan 0.000 0.435 164 F N 0.045 119.925 119.950 -0.116 0.000 2.102 164 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 164 F C 2.213 177.895 175.800 -0.196 0.000 1.105 164 F CA 1.860 59.701 58.000 -0.266 0.000 1.239 164 F CB -0.332 38.536 39.000 -0.220 0.000 0.991 164 F HN 0.062 nan 8.300 nan 0.000 0.474 165 I N -0.194 120.289 120.570 -0.146 0.000 2.248 165 I HA -0.360 3.810 4.170 -0.000 0.000 0.248 165 I C 2.231 178.232 176.117 -0.194 0.000 1.107 165 I CA 1.885 63.088 61.300 -0.161 0.000 1.373 165 I CB -0.821 37.228 38.000 0.081 0.000 1.055 165 I HN 0.192 nan 8.210 nan 0.000 0.418 166 T N 0.857 115.301 114.554 -0.183 0.000 2.777 166 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 166 T C 1.887 176.385 174.700 -0.337 0.000 1.040 166 T CA 1.276 63.249 62.100 -0.211 0.000 1.141 166 T CB -0.197 68.499 68.868 -0.286 0.000 0.868 166 T HN 0.236 nan 8.240 nan 0.000 0.444 167 I N 1.066 121.386 120.570 -0.417 0.000 2.252 167 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 167 I C 2.699 178.606 176.117 -0.350 0.000 1.102 167 I CA 1.084 62.124 61.300 -0.433 0.000 1.385 167 I CB -0.598 37.133 38.000 -0.448 0.000 1.064 167 I HN 0.207 nan 8.210 nan 0.000 0.414 168 T N 1.199 115.470 114.554 -0.472 0.000 2.803 168 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 168 T C 1.913 176.535 174.700 -0.130 0.000 1.052 168 T CA 1.255 63.122 62.100 -0.388 0.000 1.136 168 T CB -0.238 68.290 68.868 -0.568 0.000 0.864 168 T HN 0.236 nan 8.240 nan 0.000 0.467 169 L N 0.401 121.584 121.223 -0.066 0.000 2.072 169 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 169 L C 2.999 179.987 176.870 0.195 0.000 1.079 169 L CA 1.144 56.054 54.840 0.118 0.000 0.752 169 L CB -0.890 41.240 42.059 0.119 0.000 0.906 169 L HN 0.330 nan 8.230 nan 0.000 0.436 170 G N -0.294 108.603 108.800 0.161 0.000 2.446 170 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 170 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 170 G C 1.595 176.638 174.900 0.237 0.000 1.168 170 G CA 1.036 46.326 45.100 0.317 0.000 0.771 170 G HN 0.170 nan 8.290 nan 0.000 0.551 171 V N -0.055 119.924 119.914 0.109 0.000 2.255 171 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 171 V C 2.328 178.521 176.094 0.165 0.000 1.051 171 V CA 1.918 64.275 62.300 0.095 0.000 1.018 171 V CB -0.744 31.078 31.823 -0.002 0.000 0.641 171 V HN 0.454 nan 8.190 nan 0.000 0.445 172 Y N 0.352 120.652 120.300 0.001 0.000 2.151 172 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 172 Y C 2.298 178.195 175.900 -0.005 0.000 1.166 172 Y CA 1.677 59.771 58.100 -0.011 0.000 1.163 172 Y CB -0.865 37.585 38.460 -0.017 0.000 0.974 172 Y HN 0.324 nan 8.280 nan 0.000 0.511 173 F N 0.200 120.107 119.950 -0.071 0.000 2.126 173 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 173 F C 2.221 177.906 175.800 -0.191 0.000 1.096 173 F CA 2.366 60.219 58.000 -0.244 0.000 1.255 173 F CB -0.594 38.268 39.000 -0.229 0.000 0.997 173 F HN -0.052 nan 8.300 nan 0.000 0.479 174 T N 1.297 115.925 114.554 0.125 0.000 2.821 174 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 174 T C 2.015 176.659 174.700 -0.094 0.000 1.046 174 T CA 1.611 63.741 62.100 0.049 0.000 1.139 174 T CB -0.332 68.616 68.868 0.134 0.000 0.871 174 T HN 0.240 nan 8.240 nan 0.000 0.454 175 L N 0.184 121.375 121.223 -0.052 0.000 2.131 175 L HA 0.094 4.434 4.340 -0.000 0.000 0.206 175 L C 2.365 179.166 176.870 -0.115 0.000 1.087 175 L CA 0.752 55.568 54.840 -0.039 0.000 0.767 175 L CB -0.524 41.565 42.059 0.050 0.000 0.917 175 L HN 0.215 nan 8.230 nan 0.000 0.441 176 L N -0.492 120.587 121.223 -0.240 0.000 2.046 176 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 176 L C 2.678 179.366 176.870 -0.303 0.000 1.077 176 L CA 1.158 55.809 54.840 -0.316 0.000 0.747 176 L CB -0.337 41.400 42.059 -0.536 0.000 0.896 176 L HN 0.277 nan 8.230 nan 0.000 0.432 177 Q N -0.199 119.321 119.800 -0.466 0.000 2.123 177 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 177 Q C 2.203 178.011 176.000 -0.320 0.000 0.966 177 Q CA 1.607 57.146 55.803 -0.439 0.000 0.845 177 Q CB -0.136 28.199 28.738 -0.671 0.000 0.907 177 Q HN 0.431 nan 8.270 nan 0.000 0.439 178 A N -0.420 122.256 122.820 -0.241 0.000 1.902 178 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 178 A C 2.238 179.859 177.584 0.060 0.000 1.181 178 A CA 1.925 53.900 52.037 -0.103 0.000 0.623 178 A CB -1.109 17.860 19.000 -0.052 0.000 0.818 178 A HN 0.454 nan 8.150 nan 0.000 0.443 179 S N -0.751 114.970 115.700 0.035 0.000 2.368 179 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 179 S C 1.902 176.612 174.600 0.185 0.000 1.029 179 S CA 1.461 59.726 58.200 0.109 0.000 0.988 179 S CB -0.383 62.848 63.200 0.051 0.000 0.838 179 S HN 0.535 nan 8.310 nan 0.000 0.462 180 E N 0.174 120.471 120.200 0.161 0.000 2.110 180 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 180 E C 1.829 178.674 176.600 0.409 0.000 0.988 180 E CA 1.046 57.599 56.400 0.256 0.000 0.804 180 E CB -0.496 29.377 29.700 0.289 0.000 0.745 180 E HN 0.634 nan 8.360 nan 0.000 0.458 181 Y N -0.093 120.361 120.300 0.257 0.000 2.181 181 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 181 Y C 2.296 178.306 175.900 0.182 0.000 1.146 181 Y CA 0.805 59.101 58.100 0.327 0.000 1.164 181 Y CB -1.072 37.579 38.460 0.317 0.000 0.982 181 Y HN 0.192 nan 8.280 nan 0.000 0.515 182 Y N 0.901 121.331 120.300 0.217 0.000 2.200 182 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 182 Y C 2.153 178.079 175.900 0.043 0.000 1.137 182 Y CA 1.544 59.699 58.100 0.092 0.000 1.163 182 Y CB 0.094 38.597 38.460 0.072 0.000 0.988 182 Y HN 0.009 nan 8.280 nan 0.000 0.518 183 E N 0.900 121.134 120.200 0.057 0.000 2.208 183 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 183 E C 0.861 177.389 176.600 -0.121 0.000 0.988 183 E CA 0.677 57.046 56.400 -0.051 0.000 0.828 183 E CB -0.545 29.191 29.700 0.061 0.000 0.763 183 E HN 0.402 nan 8.360 nan 0.000 0.478 184 A N 3.469 126.206 122.820 -0.139 0.000 2.520 184 A HA 0.092 4.412 4.320 -0.000 0.000 0.245 184 A C -1.138 176.206 177.584 -0.399 0.000 1.072 184 A CA -0.771 51.041 52.037 -0.374 0.000 0.761 184 A CB 0.138 18.751 19.000 -0.645 0.000 1.004 184 A HN -0.042 nan 8.150 nan 0.000 0.499 185 P HA 0.050 nan 4.420 nan 0.000 0.236 185 P C -0.059 177.195 177.300 -0.075 0.000 1.177 185 P CA 0.561 63.582 63.100 -0.132 0.000 0.773 185 P CB -0.159 31.546 31.700 0.008 0.000 0.878 186 F N 0.107 120.047 119.950 -0.016 0.000 2.483 186 F HA 0.756 5.283 4.527 -0.000 0.000 0.329 186 F C 0.390 176.265 175.800 0.126 0.000 1.064 186 F CA -1.035 56.973 58.000 0.014 0.000 0.986 186 F CB 0.483 39.465 39.000 -0.030 0.000 1.218 186 F HN -0.261 nan 8.300 nan 0.000 0.484 187 T N -1.124 113.578 114.554 0.246 0.000 2.864 187 T HA 0.387 4.737 4.350 -0.000 0.000 0.289 187 T C 0.581 175.394 174.700 0.189 0.000 1.082 187 T CA -0.689 61.410 62.100 -0.002 0.000 1.009 187 T CB 1.471 70.266 68.868 -0.121 0.000 1.234 187 T HN 0.932 nan 8.240 nan 0.000 0.526 188 I N 1.203 121.706 120.570 -0.113 0.000 2.423 188 I HA -0.150 4.020 4.170 -0.000 0.000 0.254 188 I C 2.115 178.306 176.117 0.124 0.000 1.151 188 I CA 1.845 63.223 61.300 0.130 0.000 1.421 188 I CB -0.060 37.926 38.000 -0.023 0.000 1.079 188 I HN 0.835 nan 8.210 nan 0.000 0.431 189 S N -1.319 114.411 115.700 0.051 0.000 2.631 189 S HA 0.054 4.524 4.470 -0.000 0.000 0.217 189 S C 0.515 175.154 174.600 0.065 0.000 0.958 189 S CA -0.289 57.935 58.200 0.040 0.000 0.920 189 S CB -0.307 62.890 63.200 -0.005 0.000 0.776 189 S HN 0.281 nan 8.310 nan 0.000 0.517 190 D N 2.929 123.401 120.400 0.120 0.000 2.845 190 D HA 0.458 5.098 4.640 -0.000 0.000 0.235 190 D C 1.315 177.676 176.300 0.102 0.000 1.158 190 D CA 0.735 54.796 54.000 0.102 0.000 0.990 190 D CB -0.013 40.874 40.800 0.145 0.000 1.094 190 D HN 0.523 nan 8.370 nan 0.000 0.486 191 G N -0.037 108.813 108.800 0.082 0.000 2.601 191 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.261 191 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.261 191 G C 1.039 176.026 174.900 0.144 0.000 1.289 191 G CA -0.100 45.051 45.100 0.086 0.000 0.920 191 G HN 0.372 nan 8.290 nan 0.000 0.571 192 V N 0.070 120.090 119.914 0.175 0.000 3.041 192 V HA 0.079 4.199 4.120 -0.000 0.000 0.260 192 V C 2.115 178.413 176.094 0.340 0.000 1.105 192 V CA 2.614 65.064 62.300 0.250 0.000 1.125 192 V CB -0.733 31.254 31.823 0.274 0.000 0.730 192 V HN 0.676 nan 8.190 nan 0.000 0.479 193 Y N 1.178 121.559 120.300 0.136 0.000 2.133 193 Y HA -0.020 4.530 4.550 -0.000 0.000 0.287 193 Y C 2.300 178.252 175.900 0.088 0.000 1.134 193 Y CA 2.149 60.282 58.100 0.056 0.000 1.133 193 Y CB -0.631 37.549 38.460 -0.465 0.000 0.987 193 Y HN 0.246 nan 8.280 nan 0.000 0.502 194 G N -1.078 107.891 108.800 0.281 0.000 2.422 194 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 194 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 194 G C 1.692 176.812 174.900 0.367 0.000 1.140 194 G CA 0.940 46.286 45.100 0.411 0.000 0.775 194 G HN 0.447 nan 8.290 nan 0.000 0.545 195 S N 0.861 116.717 115.700 0.261 0.000 2.344 195 S HA -0.174 4.296 4.470 -0.000 0.000 0.217 195 S C 2.787 177.502 174.600 0.192 0.000 1.033 195 S CA 2.195 60.529 58.200 0.224 0.000 1.017 195 S CB -0.975 62.335 63.200 0.184 0.000 0.941 195 S HN 0.692 nan 8.310 nan 0.000 0.430 196 T N 0.715 115.376 114.554 0.179 0.000 2.665 196 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 196 T C 1.577 176.257 174.700 -0.034 0.000 1.035 196 T CA 1.545 63.723 62.100 0.130 0.000 1.151 196 T CB -0.928 68.096 68.868 0.260 0.000 0.862 196 T HN 0.265 nan 8.240 nan 0.000 0.438 197 F N 1.290 121.072 119.950 -0.280 0.000 2.046 197 F HA 0.043 4.570 4.527 -0.000 0.000 0.297 197 F C 1.973 177.545 175.800 -0.380 0.000 1.123 197 F CA 1.353 59.061 58.000 -0.487 0.000 1.199 197 F CB -0.440 38.137 39.000 -0.705 0.000 0.972 197 F HN 0.135 nan 8.300 nan 0.000 0.474 198 F N -0.804 119.290 119.950 0.240 0.000 2.163 198 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 198 F C 2.250 178.060 175.800 0.017 0.000 1.094 198 F CA 1.149 59.209 58.000 0.100 0.000 1.290 198 F CB -0.807 38.216 39.000 0.039 0.000 1.017 198 F HN -0.238 nan 8.300 nan 0.000 0.483 199 V N -0.107 119.890 119.914 0.139 0.000 2.307 199 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 199 V C 2.526 178.564 176.094 -0.093 0.000 1.045 199 V CA 1.783 64.094 62.300 0.019 0.000 1.024 199 V CB -1.252 30.599 31.823 0.048 0.000 0.651 199 V HN 0.342 nan 8.190 nan 0.000 0.449 200 A N 0.872 123.592 122.820 -0.166 0.000 1.858 200 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 200 A C 2.494 180.117 177.584 0.065 0.000 1.190 200 A CA 2.709 54.646 52.037 -0.168 0.000 0.617 200 A CB -1.134 17.674 19.000 -0.321 0.000 0.827 200 A HN 0.623 nan 8.150 nan 0.000 0.443 201 T N -3.084 111.449 114.554 -0.035 0.000 2.995 201 T HA 0.137 4.487 4.350 -0.000 0.000 0.269 201 T C 1.738 176.674 174.700 0.393 0.000 1.091 201 T CA 1.458 63.657 62.100 0.164 0.000 1.128 201 T CB -0.398 68.438 68.868 -0.053 0.000 0.891 201 T HN 0.387 nan 8.240 nan 0.000 0.492 202 G N 0.266 109.266 108.800 0.333 0.000 2.395 202 G HA2 0.054 4.014 3.960 -0.000 0.000 0.214 202 G HA3 0.054 4.014 3.960 -0.000 0.000 0.214 202 G C 1.133 176.189 174.900 0.261 0.000 1.177 202 G CA 0.083 45.393 45.100 0.350 0.000 0.794 202 G HN 0.446 nan 8.290 nan 0.000 0.532 203 F N 0.789 120.900 119.950 0.268 0.000 2.161 203 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 203 F C 2.444 178.637 175.800 0.656 0.000 1.089 203 F CA 1.352 59.585 58.000 0.387 0.000 1.282 203 F CB -0.429 38.659 39.000 0.147 0.000 1.010 203 F HN 0.258 nan 8.300 nan 0.000 0.485 204 H N -0.202 119.287 119.070 0.697 0.000 2.321 204 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 204 H C 2.401 177.966 175.328 0.396 0.000 1.087 204 H CA 1.609 57.927 56.048 0.449 0.000 1.319 204 H CB -0.594 29.308 29.762 0.234 0.000 1.379 204 H HN 0.312 nan 8.280 nan 0.000 0.501 205 G N 1.494 110.503 108.800 0.349 0.000 2.418 205 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 205 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 205 G C 1.860 176.881 174.900 0.202 0.000 1.158 205 G CA 0.781 46.027 45.100 0.243 0.000 0.771 205 G HN 0.419 nan 8.290 nan 0.000 0.545 206 L N 0.507 121.896 121.223 0.277 0.000 2.013 206 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 206 L C 2.601 179.618 176.870 0.245 0.000 1.073 206 L CA 2.294 57.286 54.840 0.254 0.000 0.753 206 L CB -0.982 41.257 42.059 0.301 0.000 0.890 206 L HN 0.346 nan 8.230 nan 0.000 0.432 207 H N -1.595 117.648 119.070 0.288 0.000 2.422 207 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 207 H C 2.218 177.646 175.328 0.168 0.000 1.098 207 H CA 1.636 57.865 56.048 0.301 0.000 1.315 207 H CB -0.455 29.474 29.762 0.278 0.000 1.382 207 H HN 0.243 nan 8.280 nan 0.000 0.523 208 V N 0.283 120.219 119.914 0.038 0.000 2.358 208 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 208 V C 2.303 178.548 176.094 0.252 0.000 1.047 208 V CA 1.580 63.875 62.300 -0.009 0.000 1.035 208 V CB -0.422 31.274 31.823 -0.212 0.000 0.658 208 V HN 0.375 nan 8.190 nan 0.000 0.452 209 I N -0.338 120.353 120.570 0.202 0.000 2.179 209 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 209 I C 2.263 178.499 176.117 0.199 0.000 1.088 209 I CA 1.814 63.224 61.300 0.184 0.000 1.357 209 I CB -0.270 37.815 38.000 0.141 0.000 1.051 209 I HN 0.225 nan 8.210 nan 0.000 0.409 210 I N 0.498 121.200 120.570 0.221 0.000 2.226 210 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 210 I C 2.641 178.938 176.117 0.300 0.000 1.100 210 I CA 1.669 63.094 61.300 0.209 0.000 1.374 210 I CB -0.936 37.185 38.000 0.201 0.000 1.057 210 I HN 0.277 nan 8.210 nan 0.000 0.413 211 G N -0.171 108.954 108.800 0.542 0.000 2.408 211 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 211 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 211 G C 1.766 176.879 174.900 0.355 0.000 1.150 211 G CA 0.857 46.376 45.100 0.699 0.000 0.776 211 G HN 0.342 nan 8.290 nan 0.000 0.542 212 S N 0.297 116.169 115.700 0.287 0.000 2.368 212 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 212 S C 2.562 177.163 174.600 0.002 0.000 1.029 212 S CA 1.581 59.768 58.200 -0.021 0.000 0.988 212 S CB -0.391 62.843 63.200 0.056 0.000 0.838 212 S HN 0.429 nan 8.310 nan 0.000 0.462 213 T N 2.072 116.682 114.554 0.093 0.000 2.720 213 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 213 T C 1.416 176.192 174.700 0.126 0.000 1.037 213 T CA 1.015 63.172 62.100 0.094 0.000 1.144 213 T CB -0.357 68.567 68.868 0.093 0.000 0.864 213 T HN 0.345 nan 8.240 nan 0.000 0.444 214 F N 1.627 121.523 119.950 -0.091 0.000 2.186 214 F HA 0.134 4.661 4.527 -0.000 0.000 0.299 214 F C 1.881 177.592 175.800 -0.147 0.000 1.090 214 F CA 0.391 58.291 58.000 -0.166 0.000 1.307 214 F CB -0.880 37.977 39.000 -0.238 0.000 1.019 214 F HN 0.104 nan 8.300 nan 0.000 0.489 215 L N -0.519 120.639 121.223 -0.109 0.000 2.141 215 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 215 L C 2.459 179.280 176.870 -0.081 0.000 1.094 215 L CA 1.056 55.740 54.840 -0.260 0.000 0.763 215 L CB -0.515 41.263 42.059 -0.467 0.000 0.908 215 L HN 0.084 nan 8.230 nan 0.000 0.437 216 I N -1.235 119.323 120.570 -0.020 0.000 2.286 216 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 216 I C 2.440 178.676 176.117 0.199 0.000 1.104 216 I CA 0.680 62.006 61.300 0.043 0.000 1.397 216 I CB -0.176 37.867 38.000 0.072 0.000 1.072 216 I HN -0.026 nan 8.210 nan 0.000 0.417 217 V N 0.634 120.680 119.914 0.221 0.000 2.282 217 V HA -0.384 3.736 4.120 -0.000 0.000 0.249 217 V C 2.619 178.843 176.094 0.218 0.000 1.057 217 V CA 2.161 64.612 62.300 0.251 0.000 1.032 217 V CB -0.798 31.152 31.823 0.213 0.000 0.645 217 V HN 0.581 nan 8.190 nan 0.000 0.447 218 C N -0.801 118.616 119.300 0.196 0.000 2.413 218 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 218 C C 2.527 177.644 174.990 0.212 0.000 1.265 218 C CA 1.059 60.249 59.018 0.288 0.000 1.752 218 C CB -1.339 26.519 27.740 0.196 0.000 1.998 218 C HN 0.653 nan 8.230 nan 0.000 0.489 219 F N 0.696 120.607 119.950 -0.066 0.000 2.134 219 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 219 F C 1.907 177.520 175.800 -0.311 0.000 1.097 219 F CA 1.685 59.541 58.000 -0.240 0.000 1.264 219 F CB -0.411 38.338 39.000 -0.420 0.000 1.001 219 F HN 0.154 nan 8.300 nan 0.000 0.479 220 F N 0.356 120.342 119.950 0.059 0.000 2.293 220 F HA 0.048 4.575 4.527 -0.000 0.000 0.297 220 F C 2.388 178.008 175.800 -0.301 0.000 1.089 220 F CA 0.941 58.893 58.000 -0.080 0.000 1.377 220 F CB -0.710 38.309 39.000 0.033 0.000 1.051 220 F HN -0.185 nan 8.300 nan 0.000 0.511 221 R N -0.285 120.086 120.500 -0.214 0.000 2.148 221 R HA -0.170 4.170 4.340 -0.000 0.000 0.227 221 R C 2.064 177.942 176.300 -0.704 0.000 1.103 221 R CA 1.194 56.869 56.100 -0.708 0.000 0.983 221 R CB -0.333 29.552 30.300 -0.692 0.000 0.874 221 R HN 0.234 nan 8.270 nan 0.000 0.451 222 Q N 1.210 120.756 119.800 -0.423 0.000 2.062 222 Q HA -0.027 4.313 4.340 -0.000 0.000 0.196 222 Q C 1.960 177.635 176.000 -0.542 0.000 0.967 222 Q CA 1.253 56.855 55.803 -0.337 0.000 0.832 222 Q CB -0.283 28.320 28.738 -0.225 0.000 0.899 222 Q HN 0.270 nan 8.270 nan 0.000 0.442 223 L N 0.385 121.247 121.223 -0.601 0.000 2.051 223 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 223 L C 1.670 178.264 176.870 -0.460 0.000 1.076 223 L CA 1.904 56.412 54.840 -0.554 0.000 0.758 223 L CB -0.304 41.535 42.059 -0.366 0.000 0.890 223 L HN 0.302 nan 8.230 nan 0.000 0.433 224 K N -0.802 119.420 120.400 -0.297 0.000 2.522 224 K HA 0.002 4.322 4.320 -0.000 0.000 0.194 224 K C -0.126 176.607 176.600 0.221 0.000 1.026 224 K CA -0.073 56.197 56.287 -0.029 0.000 1.119 224 K CB 0.085 32.545 32.500 -0.066 0.000 0.856 224 K HN 0.090 nan 8.250 nan 0.000 0.513 225 F N -0.599 119.304 119.950 -0.079 0.000 3.018 225 F HA -0.304 4.223 4.527 -0.000 0.000 0.287 225 F C 0.937 176.764 175.800 0.046 0.000 0.813 225 F CA 0.447 58.438 58.000 -0.016 0.000 1.209 225 F CB -2.685 36.325 39.000 0.017 0.000 1.321 225 F HN 0.434 nan 8.300 nan 0.000 0.477 226 H N -1.962 117.016 119.070 -0.153 0.000 2.462 226 H HA 0.021 4.577 4.556 -0.000 0.000 0.292 226 H C 0.788 175.973 175.328 -0.239 0.000 1.049 226 H CA 0.425 56.314 56.048 -0.266 0.000 1.334 226 H CB 0.162 29.591 29.762 -0.555 0.000 1.404 226 H HN 0.086 nan 8.280 nan 0.000 0.544 227 F N 1.497 121.522 119.950 0.124 0.000 2.384 227 F HA 0.154 4.681 4.527 -0.000 0.000 0.338 227 F C 1.131 176.991 175.800 0.101 0.000 1.103 227 F CA -0.879 57.177 58.000 0.093 0.000 1.157 227 F CB 1.019 40.030 39.000 0.018 0.000 1.167 227 F HN -0.092 nan 8.300 nan 0.000 0.529 228 T N -2.312 112.450 114.554 0.346 0.000 2.923 228 T HA 0.307 4.657 4.350 -0.000 0.000 0.281 228 T C 1.032 175.908 174.700 0.293 0.000 0.995 228 T CA -0.137 62.111 62.100 0.248 0.000 0.985 228 T CB 1.240 70.221 68.868 0.189 0.000 1.114 228 T HN 0.544 nan 8.240 nan 0.000 0.548 229 S N -0.003 115.814 115.700 0.194 0.000 2.507 229 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 229 S C 1.320 176.072 174.600 0.254 0.000 0.988 229 S CA 0.411 58.711 58.200 0.168 0.000 0.944 229 S CB -0.501 62.750 63.200 0.085 0.000 0.762 229 S HN 0.728 nan 8.310 nan 0.000 0.526 230 N N 0.224 119.055 118.700 0.218 0.000 2.317 230 N HA 0.094 4.834 4.740 -0.000 0.000 0.199 230 N C -0.672 174.810 175.510 -0.046 0.000 1.145 230 N CA 0.150 53.257 53.050 0.095 0.000 0.882 230 N CB 0.566 39.098 38.487 0.075 0.000 1.113 230 N HN 0.618 nan 8.380 nan 0.000 0.486 231 H N 0.638 119.682 119.070 -0.043 0.000 2.762 231 H HA 0.204 4.760 4.556 -0.000 0.000 0.310 231 H C -0.717 174.663 175.328 0.087 0.000 1.004 231 H CA -0.407 55.607 56.048 -0.058 0.000 1.267 231 H CB 0.183 29.979 29.762 0.057 0.000 1.437 231 H HN 0.175 nan 8.280 nan 0.000 0.498 232 H N 4.373 123.702 119.070 0.432 0.000 3.061 232 H HA -0.039 4.517 4.556 -0.000 0.000 0.210 232 H C -0.621 174.806 175.328 0.166 0.000 1.326 232 H CA -0.474 55.747 56.048 0.288 0.000 1.380 232 H CB -1.035 28.639 29.762 -0.147 0.000 2.147 232 H HN 0.568 nan 8.280 nan 0.000 0.562 233 F N 2.556 122.659 119.950 0.255 0.000 2.171 233 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 233 F C 2.201 178.021 175.800 0.033 0.000 1.090 233 F CA 1.857 59.908 58.000 0.084 0.000 1.293 233 F CB 0.112 39.181 39.000 0.115 0.000 1.013 233 F HN 0.476 nan 8.300 nan 0.000 0.486 234 G N -0.265 108.538 108.800 0.005 0.000 2.402 234 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.216 234 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.216 234 G C 1.569 176.235 174.900 -0.390 0.000 1.162 234 G CA 0.774 45.842 45.100 -0.052 0.000 0.777 234 G HN 0.460 nan 8.290 nan 0.000 0.539 235 F N 1.635 121.259 119.950 -0.543 0.000 2.069 235 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 235 F C 2.727 178.058 175.800 -0.782 0.000 1.113 235 F CA 2.119 59.650 58.000 -0.782 0.000 1.214 235 F CB -0.157 38.185 39.000 -1.096 0.000 0.978 235 F HN 0.203 nan 8.300 nan 0.000 0.474 236 E N 0.307 120.092 120.200 -0.691 0.000 2.097 236 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 236 E C 2.354 178.058 176.600 -1.493 0.000 1.000 236 E CA 1.253 57.026 56.400 -1.045 0.000 0.804 236 E CB -0.561 28.660 29.700 -0.798 0.000 0.740 236 E HN 0.543 nan 8.360 nan 0.000 0.454 237 A N 1.412 123.344 122.820 -1.480 0.000 1.902 237 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 237 A C 2.386 179.617 177.584 -0.588 0.000 1.181 237 A CA 1.738 53.184 52.037 -0.986 0.000 0.623 237 A CB -0.496 18.046 19.000 -0.764 0.000 0.818 237 A HN 0.294 nan 8.150 nan 0.000 0.443 238 A N -0.377 121.769 122.820 -1.124 0.000 1.968 238 A HA 0.265 4.585 4.320 -0.000 0.000 0.217 238 A C 2.434 179.650 177.584 -0.614 0.000 1.169 238 A CA 1.757 53.046 52.037 -1.246 0.000 0.638 238 A CB -0.801 17.053 19.000 -1.911 0.000 0.812 238 A HN 0.941 nan 8.150 nan 0.000 0.446 239 A N -0.753 121.589 122.820 -0.797 0.000 1.873 239 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 239 A C 1.968 179.581 177.584 0.048 0.000 1.186 239 A CA 1.392 53.127 52.037 -0.505 0.000 0.616 239 A CB -0.804 17.790 19.000 -0.676 0.000 0.823 239 A HN 0.700 nan 8.150 nan 0.000 0.442 240 W N -1.146 120.143 121.300 -0.019 0.000 2.333 240 W HA -0.187 4.473 4.660 -0.000 0.000 0.316 240 W C 2.205 178.885 176.519 0.268 0.000 1.215 240 W CA 0.851 58.300 57.345 0.174 0.000 1.278 240 W CB -1.788 27.764 29.460 0.152 0.000 1.154 240 W HN 0.529 nan 8.180 nan 0.000 0.486 241 Y N -0.737 119.803 120.300 0.401 0.000 2.151 241 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 241 Y C 2.676 178.830 175.900 0.424 0.000 1.166 241 Y CA 2.339 60.708 58.100 0.447 0.000 1.163 241 Y CB -0.913 37.811 38.460 0.441 0.000 0.974 241 Y HN -0.014 nan 8.280 nan 0.000 0.511 242 W N 0.044 121.430 121.300 0.144 0.000 2.355 242 W HA -0.272 4.388 4.660 -0.000 0.000 0.309 242 W C 2.173 178.642 176.519 -0.083 0.000 1.206 242 W CA 2.136 59.445 57.345 -0.059 0.000 1.284 242 W CB -0.494 28.822 29.460 -0.241 0.000 1.145 242 W HN 0.244 nan 8.180 nan 0.000 0.502 243 H N -0.796 118.371 119.070 0.161 0.000 2.421 243 H HA -0.179 4.377 4.556 -0.000 0.000 0.298 243 H C 1.941 177.272 175.328 0.005 0.000 1.087 243 H CA 1.704 57.790 56.048 0.064 0.000 1.330 243 H CB -1.088 28.767 29.762 0.156 0.000 1.388 243 H HN 0.310 nan 8.280 nan 0.000 0.526 244 F N 1.066 121.026 119.950 0.018 0.000 2.084 244 F HA -0.170 4.357 4.527 -0.000 0.000 0.296 244 F C 2.285 177.966 175.800 -0.198 0.000 1.111 244 F CA 0.834 58.785 58.000 -0.082 0.000 1.224 244 F CB -0.551 38.378 39.000 -0.118 0.000 0.991 244 F HN -0.168 nan 8.300 nan 0.000 0.471 245 V N 1.045 120.579 119.914 -0.634 0.000 2.380 245 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 245 V C 2.129 177.932 176.094 -0.485 0.000 1.063 245 V CA 2.396 64.243 62.300 -0.754 0.000 1.055 245 V CB -0.831 30.532 31.823 -0.766 0.000 0.657 245 V HN 0.494 nan 8.190 nan 0.000 0.455 246 D N -0.324 119.803 120.400 -0.456 0.000 2.149 246 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 246 D C 2.018 178.253 176.300 -0.107 0.000 0.972 246 D CA 1.208 55.044 54.000 -0.273 0.000 0.835 246 D CB -0.017 40.665 40.800 -0.197 0.000 0.966 246 D HN 0.263 nan 8.370 nan 0.000 0.476 247 V N 0.012 119.861 119.914 -0.109 0.000 2.453 247 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 247 V C 2.702 178.809 176.094 0.022 0.000 1.048 247 V CA 1.025 63.324 62.300 -0.001 0.000 1.049 247 V CB -0.192 31.671 31.823 0.066 0.000 0.672 247 V HN 0.103 nan 8.190 nan 0.000 0.457 248 V N -0.419 119.349 119.914 -0.242 0.000 2.407 248 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 248 V C 2.107 178.075 176.094 -0.211 0.000 1.055 248 V CA 2.266 64.380 62.300 -0.310 0.000 1.049 248 V CB -0.713 30.640 31.823 -0.784 0.000 0.662 248 V HN 0.794 nan 8.190 nan 0.000 0.455 249 W N 0.579 121.606 121.300 -0.455 0.000 2.333 249 W HA -0.207 4.453 4.660 -0.000 0.000 0.316 249 W C 2.133 178.556 176.519 -0.159 0.000 1.215 249 W CA 1.803 58.839 57.345 -0.516 0.000 1.278 249 W CB -0.347 28.822 29.460 -0.485 0.000 1.154 249 W HN 0.237 nan 8.180 nan 0.000 0.486 250 L N -0.314 120.803 121.223 -0.176 0.000 2.043 250 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 250 L C 2.560 179.281 176.870 -0.248 0.000 1.075 250 L CA 1.759 56.475 54.840 -0.206 0.000 0.752 250 L CB -1.238 40.730 42.059 -0.151 0.000 0.891 250 L HN -0.113 nan 8.230 nan 0.000 0.432 251 F N -0.322 119.530 119.950 -0.164 0.000 2.186 251 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 251 F C 2.306 178.140 175.800 0.056 0.000 1.090 251 F CA 1.167 59.096 58.000 -0.118 0.000 1.307 251 F CB -0.336 38.443 39.000 -0.368 0.000 1.019 251 F HN -0.070 nan 8.300 nan 0.000 0.489 252 L N -1.672 119.624 121.223 0.122 0.000 2.056 252 L HA -0.244 4.096 4.340 -0.000 0.000 0.207 252 L C 2.349 179.109 176.870 -0.184 0.000 1.078 252 L CA 1.241 56.039 54.840 -0.070 0.000 0.749 252 L CB -0.756 41.107 42.059 -0.326 0.000 0.901 252 L HN 0.144 nan 8.230 nan 0.000 0.433 253 Y N 0.300 120.219 120.300 -0.635 0.000 2.114 253 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 253 Y C 2.409 178.337 175.900 0.046 0.000 1.143 253 Y CA 1.688 59.509 58.100 -0.464 0.000 1.135 253 Y CB -0.403 37.624 38.460 -0.721 0.000 0.980 253 Y HN -0.172 nan 8.280 nan 0.000 0.499 254 V N -0.752 119.193 119.914 0.051 0.000 2.295 254 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 254 V C 2.392 178.577 176.094 0.151 0.000 1.049 254 V CA 2.224 64.614 62.300 0.148 0.000 1.024 254 V CB -0.901 30.958 31.823 0.060 0.000 0.648 254 V HN 0.401 nan 8.190 nan 0.000 0.447 255 S N -0.470 115.322 115.700 0.154 0.000 2.336 255 S HA 0.060 4.530 4.470 -0.000 0.000 0.216 255 S C 1.853 176.512 174.600 0.098 0.000 1.032 255 S CA 1.388 59.719 58.200 0.219 0.000 0.973 255 S CB -0.146 63.199 63.200 0.242 0.000 0.888 255 S HN 0.450 nan 8.310 nan 0.000 0.455 256 I N -0.414 119.991 120.570 -0.275 0.000 2.339 256 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 256 I C 1.911 177.970 176.117 -0.098 0.000 1.096 256 I CA 1.168 62.158 61.300 -0.516 0.000 1.408 256 I CB -0.263 37.193 38.000 -0.907 0.000 1.092 256 I HN 0.264 nan 8.210 nan 0.000 0.423 257 Y N -1.042 119.209 120.300 -0.080 0.000 2.314 257 Y HA -0.199 4.351 4.550 -0.000 0.000 0.294 257 Y C 2.257 178.203 175.900 0.078 0.000 1.119 257 Y CA 1.121 59.237 58.100 0.027 0.000 1.179 257 Y CB -0.189 38.233 38.460 -0.064 0.000 1.025 257 Y HN 0.268 nan 8.280 nan 0.000 0.541 258 W N -0.963 120.294 121.300 -0.071 0.000 2.726 258 W HA -0.038 4.622 4.660 -0.000 0.000 0.285 258 W C 2.000 178.584 176.519 0.108 0.000 1.110 258 W CA 0.075 57.375 57.345 -0.074 0.000 1.579 258 W CB -1.287 28.007 29.460 -0.277 0.000 1.118 258 W HN 0.190 nan 8.180 nan 0.000 0.556 259 W N 1.360 122.677 121.300 0.028 0.000 2.418 259 W HA 0.091 4.751 4.660 -0.000 0.000 0.292 259 W C 2.127 178.744 176.519 0.164 0.000 1.213 259 W CA 2.641 59.971 57.345 -0.025 0.000 1.283 259 W CB -0.609 28.832 29.460 -0.032 0.000 1.119 259 W HN -0.021 nan 8.180 nan 0.000 0.542 260 G N 0.226 109.278 108.800 0.420 0.000 3.026 260 G HA2 0.085 4.045 3.960 -0.000 0.000 0.208 260 G HA3 0.085 4.045 3.960 -0.000 0.000 0.208 260 G C 0.427 175.592 174.900 0.442 0.000 1.169 260 G CA 0.412 45.802 45.100 0.484 0.000 0.788 260 G HN 0.212 nan 8.290 nan 0.000 0.533 261 S N 0.000 115.838 115.700 0.229 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.291 58.200 0.151 0.000 1.107 261 S CB 0.000 63.308 63.200 0.180 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517