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 2dt3_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT ALVKEMKAEF AREAQAGTER DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNSDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPISGP GIPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA RV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.892 175.900 -0.013 0.000 1.272 1 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 1 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 2 K N 2.463 122.937 120.400 0.124 0.000 2.138 2 K HA 0.659 4.984 4.320 0.008 0.000 0.263 2 K C -1.244 175.364 176.600 0.013 0.000 0.965 2 K CA -0.843 55.452 56.287 0.013 0.000 0.868 2 K CB 1.837 34.209 32.500 -0.213 0.000 1.083 2 K HN 0.530 nan 8.250 nan 0.000 0.443 3 L N 5.194 126.435 121.223 0.031 0.000 2.401 3 L HA 0.343 4.688 4.340 0.008 0.000 0.263 3 L C -1.153 175.726 176.870 0.014 0.000 1.004 3 L CA -0.814 54.039 54.840 0.023 0.000 0.881 3 L CB 0.718 42.796 42.059 0.033 0.000 1.219 3 L HN 0.546 nan 8.230 nan 0.000 0.441 4 I N 3.150 123.700 120.570 -0.033 0.000 2.337 4 I HA 0.204 4.378 4.170 0.008 0.000 0.291 4 I C -0.036 176.106 176.117 0.041 0.000 1.046 4 I CA -0.181 61.098 61.300 -0.036 0.000 1.324 4 I CB 0.684 38.632 38.000 -0.086 0.000 1.409 4 I HN 0.492 nan 8.210 nan 0.000 0.494 5 c N 6.919 125.518 118.600 -0.002 0.000 2.408 5 c HA 0.508 5.083 4.570 0.008 0.000 0.321 5 c C -0.007 174.051 174.090 -0.053 0.000 1.245 5 c CA -0.894 55.445 56.329 0.017 0.000 1.523 5 c CB 0.579 43.070 42.510 -0.030 0.000 2.178 5 c HN 0.550 nan 8.230 nan 0.000 0.488 6 Y N 1.222 121.496 120.300 -0.043 0.000 2.310 6 Y HA 0.458 5.014 4.550 0.009 0.000 0.326 6 Y C -0.033 175.648 175.900 -0.364 0.000 1.151 6 Y CA 0.058 58.041 58.100 -0.195 0.000 1.195 6 Y CB 0.673 38.943 38.460 -0.317 0.000 1.210 6 Y HN 0.711 nan 8.280 nan 0.000 0.483 7 Y N 2.556 122.642 120.300 -0.357 0.000 2.376 7 Y HA 0.461 5.017 4.550 0.008 0.000 0.340 7 Y C -0.436 174.988 175.900 -0.793 0.000 0.965 7 Y CA -1.215 56.579 58.100 -0.510 0.000 1.078 7 Y CB 1.285 39.533 38.460 -0.353 0.000 1.193 7 Y HN 0.649 nan 8.280 nan 0.000 0.452 8 T N 1.461 114.942 114.554 -1.790 0.000 2.837 8 T HA 0.264 4.619 4.350 0.008 0.000 0.285 8 T C 0.860 174.349 174.700 -2.018 0.000 0.984 8 T CA -0.354 60.557 62.100 -1.982 0.000 1.049 8 T CB 1.700 69.114 68.868 -2.424 0.000 0.947 8 T HN 0.697 nan 8.240 nan 0.000 0.472 9 S N 1.170 116.021 115.700 -1.415 0.000 2.368 9 S HA -0.068 4.407 4.470 0.008 0.000 0.225 9 S C 1.431 175.719 174.600 -0.519 0.000 1.030 9 S CA 1.685 59.428 58.200 -0.763 0.000 0.999 9 S CB -0.517 62.549 63.200 -0.222 0.000 0.844 9 S HN 0.977 nan 8.310 nan 0.000 0.459 10 W N 2.061 123.182 121.300 -0.298 0.000 2.825 10 W HA 0.110 4.774 4.660 0.008 0.000 0.243 10 W C 1.795 178.210 176.519 -0.172 0.000 1.293 10 W CA 0.669 57.974 57.345 -0.066 0.000 1.403 10 W CB -1.026 28.500 29.460 0.110 0.000 1.134 10 W HN 0.282 nan 8.180 nan 0.000 0.666 11 S N 1.052 116.325 115.700 -0.712 0.000 2.507 11 S HA -0.282 4.193 4.470 0.008 0.000 0.235 11 S C 1.771 176.116 174.600 -0.424 0.000 0.988 11 S CA 1.123 59.016 58.200 -0.512 0.000 0.944 11 S CB -0.860 61.909 63.200 -0.719 0.000 0.762 11 S HN 0.728 nan 8.310 nan 0.000 0.526 12 Q N -0.042 119.368 119.800 -0.651 0.000 2.224 12 Q HA -0.093 4.252 4.340 0.008 0.000 0.203 12 Q C 0.942 176.711 176.000 -0.384 0.000 0.970 12 Q CA 1.154 56.436 55.803 -0.869 0.000 0.865 12 Q CB -0.807 27.206 28.738 -1.208 0.000 0.922 12 Q HN 0.692 nan 8.270 nan 0.000 0.445 13 Y N 1.082 121.392 120.300 0.018 0.000 2.529 13 Y HA 0.242 4.797 4.550 0.008 0.000 0.290 13 Y C 0.347 176.343 175.900 0.161 0.000 1.177 13 Y CA -0.349 57.837 58.100 0.143 0.000 1.305 13 Y CB 0.082 38.655 38.460 0.189 0.000 1.047 13 Y HN -0.025 nan 8.280 nan 0.000 0.522 14 R N 2.131 122.785 120.500 0.256 0.000 2.490 14 R HA 0.125 4.470 4.340 0.008 0.000 0.280 14 R C 0.443 176.924 176.300 0.302 0.000 1.077 14 R CA -0.414 55.857 56.100 0.285 0.000 1.065 14 R CB 0.560 31.026 30.300 0.278 0.000 1.003 14 R HN 0.388 nan 8.270 nan 0.000 0.470 15 E N 1.665 122.062 120.200 0.328 0.000 2.408 15 E HA 0.250 4.605 4.350 0.008 0.000 0.259 15 E C 0.655 177.495 176.600 0.400 0.000 1.110 15 E CA -0.274 56.315 56.400 0.315 0.000 0.929 15 E CB 0.448 30.291 29.700 0.238 0.000 0.971 15 E HN 0.698 nan 8.360 nan 0.000 0.438 16 G N 2.854 111.839 108.800 0.308 0.000 2.627 16 G HA2 -0.406 3.559 3.960 0.008 0.000 0.312 16 G HA3 -0.406 3.559 3.960 0.008 0.000 0.312 16 G C 0.406 175.438 174.900 0.221 0.000 1.299 16 G CA 0.525 45.798 45.100 0.287 0.000 0.989 16 G HN 0.763 nan 8.290 nan 0.000 0.547 17 D N 1.106 121.587 120.400 0.134 0.000 2.265 17 D HA -0.034 4.611 4.640 0.008 0.000 0.208 17 D C 2.447 178.653 176.300 -0.158 0.000 0.977 17 D CA 1.732 55.704 54.000 -0.046 0.000 0.871 17 D CB -0.926 39.808 40.800 -0.110 0.000 0.925 17 D HN 0.663 nan 8.370 nan 0.000 0.485 18 G N 0.287 108.971 108.800 -0.193 0.000 2.432 18 G HA2 -0.185 3.780 3.960 0.008 0.000 0.219 18 G HA3 -0.185 3.780 3.960 0.008 0.000 0.219 18 G C 0.890 175.924 174.900 0.225 0.000 1.135 18 G CA 0.308 45.366 45.100 -0.070 0.000 0.767 18 G HN 0.280 nan 8.290 nan 0.000 0.550 19 S N -0.641 115.197 115.700 0.230 0.000 2.546 19 S HA 0.232 4.707 4.470 0.008 0.000 0.290 19 S C -0.237 174.443 174.600 0.133 0.000 1.290 19 S CA -0.311 57.991 58.200 0.171 0.000 1.069 19 S CB 0.019 63.375 63.200 0.260 0.000 0.846 19 S HN 0.386 nan 8.310 nan 0.000 0.495 20 C N 7.153 126.326 119.300 -0.213 0.000 2.481 20 C HA 0.762 5.227 4.460 0.008 0.000 0.324 20 C C -1.233 173.533 174.990 -0.373 0.000 1.170 20 C CA -0.866 57.898 59.018 -0.423 0.000 1.361 20 C CB -0.483 26.643 27.740 -1.023 0.000 1.977 20 C HN 0.843 nan 8.230 nan 0.000 0.459 21 F N 5.394 125.277 119.950 -0.111 0.000 2.538 21 F HA 0.489 5.020 4.527 0.008 0.000 0.325 21 F C -1.388 174.233 175.800 -0.297 0.000 1.066 21 F CA -2.003 55.934 58.000 -0.106 0.000 0.946 21 F CB 1.255 40.211 39.000 -0.073 0.000 1.199 21 F HN 0.368 nan 8.300 nan 0.000 0.473 22 P HA -0.254 nan 4.420 nan 0.000 0.218 22 P C 1.099 178.263 177.300 -0.227 0.000 1.150 22 P CA 1.773 64.531 63.100 -0.570 0.000 0.841 22 P CB 0.101 31.558 31.700 -0.406 0.000 0.784 23 D N -0.448 119.906 120.400 -0.077 0.000 2.265 23 D HA -0.158 4.487 4.640 0.008 0.000 0.208 23 D C 1.612 177.926 176.300 0.024 0.000 0.977 23 D CA 1.214 55.201 54.000 -0.022 0.000 0.871 23 D CB -0.514 40.287 40.800 0.002 0.000 0.925 23 D HN 0.094 nan 8.370 nan 0.000 0.485 24 A N -0.316 122.536 122.820 0.052 0.000 2.218 24 A HA 0.214 4.539 4.320 0.008 0.000 0.209 24 A C 0.930 178.662 177.584 0.247 0.000 1.168 24 A CA -0.205 51.926 52.037 0.156 0.000 0.804 24 A CB -0.317 18.796 19.000 0.188 0.000 0.834 24 A HN 0.302 nan 8.150 nan 0.000 0.482 25 I N 1.156 121.785 120.570 0.098 0.000 2.416 25 I HA 0.060 4.235 4.170 0.008 0.000 0.288 25 I C -0.171 175.935 176.117 -0.019 0.000 1.051 25 I CA -0.523 60.795 61.300 0.030 0.000 1.375 25 I CB 0.788 38.702 38.000 -0.142 0.000 1.407 25 I HN 0.077 nan 8.210 nan 0.000 0.516 26 D N 9.352 129.714 120.400 -0.063 0.000 2.346 26 D HA 0.086 4.731 4.640 0.008 0.000 0.260 26 D C -1.634 174.593 176.300 -0.122 0.000 1.252 26 D CA -1.941 52.048 54.000 -0.018 0.000 0.895 26 D CB 1.457 42.265 40.800 0.013 0.000 1.097 26 D HN 0.220 nan 8.370 nan 0.000 0.489 27 P HA -0.093 nan 4.420 nan 0.000 0.219 27 P C 0.549 177.525 177.300 -0.540 0.000 1.146 27 P CA 1.013 63.865 63.100 -0.414 0.000 0.808 27 P CB 0.024 31.366 31.700 -0.597 0.000 0.779 28 F N -2.790 117.120 119.950 -0.066 0.000 2.695 28 F HA 0.182 4.713 4.527 0.008 0.000 0.303 28 F C 1.822 177.584 175.800 -0.064 0.000 1.091 28 F CA -0.228 57.739 58.000 -0.056 0.000 1.300 28 F CB -0.617 38.363 39.000 -0.033 0.000 1.071 28 F HN -0.178 nan 8.300 nan 0.000 0.578 29 L N -0.247 120.985 121.223 0.015 0.000 1.988 29 L HA -0.020 4.325 4.340 0.008 0.000 0.207 29 L C 0.899 177.737 176.870 -0.053 0.000 1.071 29 L CA 1.407 56.217 54.840 -0.050 0.000 0.744 29 L CB -0.227 41.700 42.059 -0.220 0.000 0.893 29 L HN 0.076 nan 8.230 nan 0.000 0.433 30 c N -1.646 116.898 118.600 -0.093 0.000 2.407 30 c HA 0.498 5.073 4.570 0.008 0.000 0.366 30 c C 1.959 176.021 174.090 -0.047 0.000 1.213 30 c CA 0.029 56.324 56.329 -0.057 0.000 2.011 30 c CB 1.273 43.739 42.510 -0.074 0.000 2.306 30 c HN 0.610 nan 8.230 nan 0.000 0.527 31 T N -2.110 112.449 114.554 0.007 0.000 3.031 31 T HA 0.103 4.458 4.350 0.008 0.000 0.254 31 T C 0.119 174.698 174.700 -0.202 0.000 1.060 31 T CA 0.918 62.996 62.100 -0.036 0.000 1.135 31 T CB -0.203 68.728 68.868 0.106 0.000 0.896 31 T HN 0.783 nan 8.240 nan 0.000 0.472 32 H N -0.235 118.781 119.070 -0.089 0.000 2.679 32 H HA 0.732 5.292 4.556 0.008 0.000 0.360 32 H C -1.385 173.897 175.328 -0.075 0.000 1.105 32 H CA -0.826 55.181 56.048 -0.068 0.000 1.196 32 H CB 2.134 31.851 29.762 -0.076 0.000 1.636 32 H HN 0.037 nan 8.280 nan 0.000 0.531 33 V N 4.540 124.481 119.914 0.044 0.000 2.487 33 V HA 0.321 4.446 4.120 0.008 0.000 0.298 33 V C -0.464 175.646 176.094 0.027 0.000 1.028 33 V CA -0.704 61.593 62.300 -0.005 0.000 0.860 33 V CB 1.560 33.363 31.823 -0.032 0.000 0.991 33 V HN 0.607 nan 8.190 nan 0.000 0.427 34 I N 4.404 124.917 120.570 -0.094 0.000 2.354 34 I HA 0.357 4.532 4.170 0.008 0.000 0.292 34 I C -0.568 175.564 176.117 0.025 0.000 0.989 34 I CA -0.682 60.553 61.300 -0.109 0.000 1.188 34 I CB 1.382 39.056 38.000 -0.544 0.000 1.342 34 I HN 0.638 nan 8.210 nan 0.000 0.457 35 Y N 4.984 125.293 120.300 0.014 0.000 2.327 35 Y HA 0.336 4.892 4.550 0.009 0.000 0.336 35 Y C 0.048 175.920 175.900 -0.046 0.000 1.035 35 Y CA 0.168 58.308 58.100 0.067 0.000 1.165 35 Y CB 1.071 39.653 38.460 0.204 0.000 1.181 35 Y HN 0.570 nan 8.280 nan 0.000 0.494 36 S N 6.453 121.889 115.700 -0.439 0.000 2.473 36 S HA 0.635 5.110 4.470 0.008 0.000 0.307 36 S C -1.398 172.875 174.600 -0.545 0.000 1.094 36 S CA -0.535 57.228 58.200 -0.727 0.000 1.070 36 S CB 0.818 63.134 63.200 -1.474 0.000 1.019 36 S HN 0.515 nan 8.310 nan 0.000 0.480 37 F N 0.848 120.841 119.950 0.071 0.000 2.620 37 F HA 0.770 5.302 4.527 0.008 0.000 0.320 37 F C 0.367 176.348 175.800 0.301 0.000 1.069 37 F CA -0.929 57.161 58.000 0.151 0.000 0.953 37 F CB 1.397 40.390 39.000 -0.011 0.000 1.322 37 F HN 0.649 nan 8.300 nan 0.000 0.479 38 A N 1.336 124.488 122.820 0.553 0.000 2.269 38 A HA 0.679 5.003 4.320 0.008 0.000 0.319 38 A C -0.793 177.134 177.584 0.571 0.000 1.110 38 A CA -0.404 51.949 52.037 0.528 0.000 0.847 38 A CB 0.957 20.160 19.000 0.338 0.000 1.161 38 A HN 0.734 nan 8.150 nan 0.000 0.497 39 N N -0.975 118.037 118.700 0.521 0.000 2.619 39 N HA 0.670 5.415 4.740 0.008 0.000 0.294 39 N C -1.297 174.336 175.510 0.205 0.000 1.279 39 N CA -0.578 52.742 53.050 0.450 0.000 0.867 39 N CB 1.054 39.705 38.487 0.273 0.000 1.329 39 N HN 0.473 nan 8.380 nan 0.000 0.557 40 I N 0.804 121.473 120.570 0.166 0.000 2.468 40 I HA 0.312 4.487 4.170 0.008 0.000 0.285 40 I C -0.865 175.221 176.117 -0.052 0.000 1.039 40 I CA -0.556 60.757 61.300 0.022 0.000 1.074 40 I CB 1.685 39.613 38.000 -0.120 0.000 1.228 40 I HN 0.275 nan 8.210 nan 0.000 0.436 41 S N 4.228 119.905 115.700 -0.039 0.000 2.532 41 S HA 0.365 4.840 4.470 0.008 0.000 0.299 41 S C 0.078 174.656 174.600 -0.036 0.000 1.105 41 S CA -0.700 57.464 58.200 -0.059 0.000 1.018 41 S CB 1.403 64.576 63.200 -0.046 0.000 1.021 41 S HN 0.810 nan 8.310 nan 0.000 0.483 42 N N 2.888 121.557 118.700 -0.051 0.000 2.727 42 N HA -0.186 4.559 4.740 0.008 0.000 0.249 42 N C -0.531 174.973 175.510 -0.010 0.000 1.048 42 N CA 0.323 53.354 53.050 -0.031 0.000 0.714 42 N CB -1.060 37.419 38.487 -0.013 0.000 0.959 42 N HN 0.712 nan 8.380 nan 0.000 0.544 43 N N -1.361 117.323 118.700 -0.027 0.000 2.714 43 N HA -0.188 4.557 4.740 0.008 0.000 0.250 43 N C -0.834 174.761 175.510 0.141 0.000 1.117 43 N CA 1.542 54.599 53.050 0.012 0.000 0.719 43 N CB -0.777 37.719 38.487 0.015 0.000 1.081 43 N HN 0.718 nan 8.380 nan 0.000 0.557 44 E N -0.154 120.119 120.200 0.120 0.000 2.317 44 E HA 0.459 4.814 4.350 0.008 0.000 0.270 44 E C -0.047 176.622 176.600 0.115 0.000 0.885 44 E CA -0.850 55.638 56.400 0.146 0.000 0.760 44 E CB 2.358 32.091 29.700 0.055 0.000 1.227 44 E HN 0.180 nan 8.360 nan 0.000 0.434 45 I N 1.938 122.541 120.570 0.055 0.000 2.692 45 I HA 0.014 4.189 4.170 0.008 0.000 0.284 45 I C -0.489 175.358 176.117 -0.450 0.000 1.159 45 I CA 0.901 62.133 61.300 -0.113 0.000 1.423 45 I CB 0.325 38.161 38.000 -0.274 0.000 1.380 45 I HN 0.503 nan 8.210 nan 0.000 0.580 46 D N 3.766 123.985 120.400 -0.301 0.000 2.596 46 D HA 0.335 4.980 4.640 0.008 0.000 0.262 46 D C -0.879 175.503 176.300 0.137 0.000 1.210 46 D CA -0.187 53.716 54.000 -0.162 0.000 0.873 46 D CB 1.863 42.664 40.800 0.002 0.000 1.408 46 D HN 0.594 nan 8.370 nan 0.000 0.441 47 T N -1.651 113.108 114.554 0.341 0.000 2.766 47 T HA 0.133 4.488 4.350 0.008 0.000 0.295 47 T C 0.517 175.451 174.700 0.391 0.000 1.024 47 T CA -0.359 61.992 62.100 0.419 0.000 1.018 47 T CB 1.216 70.233 68.868 0.249 0.000 1.002 47 T HN 0.526 nan 8.240 nan 0.000 0.532 48 W N 0.127 121.578 121.300 0.252 0.000 3.517 48 W HA 0.246 4.911 4.660 0.008 0.000 0.234 48 W C 0.006 176.674 176.519 0.249 0.000 0.972 48 W CA 0.111 57.613 57.345 0.261 0.000 2.002 48 W CB 0.138 29.803 29.460 0.342 0.000 1.018 48 W HN 0.585 nan 8.180 nan 0.000 0.712 49 E N 1.801 122.380 120.200 0.632 0.000 2.349 49 E HA -0.002 4.353 4.350 0.008 0.000 0.265 49 E C 1.423 178.186 176.600 0.272 0.000 1.064 49 E CA -0.125 56.574 56.400 0.498 0.000 0.886 49 E CB 0.140 30.072 29.700 0.387 0.000 1.036 49 E HN 0.309 nan 8.360 nan 0.000 0.413 50 W N 3.441 124.885 121.300 0.241 0.000 2.350 50 W HA -0.176 4.489 4.660 0.008 0.000 0.289 50 W C 0.529 177.121 176.519 0.123 0.000 1.215 50 W CA 1.202 58.642 57.345 0.158 0.000 1.236 50 W CB -0.710 28.842 29.460 0.153 0.000 1.130 50 W HN 0.379 nan 8.180 nan 0.000 0.541 51 N N 0.504 118.676 118.700 -0.881 0.000 2.273 51 N HA -0.034 4.711 4.740 0.008 0.000 0.231 51 N C 0.488 175.717 175.510 -0.468 0.000 1.134 51 N CA 0.110 52.654 53.050 -0.844 0.000 0.856 51 N CB -0.696 36.899 38.487 -1.487 0.000 1.068 51 N HN -0.116 nan 8.380 nan 0.000 0.510 52 D N 0.702 120.880 120.400 -0.369 0.000 2.123 52 D HA -0.150 4.495 4.640 0.008 0.000 0.196 52 D C 2.132 177.848 176.300 -0.974 0.000 0.992 52 D CA 1.576 55.226 54.000 -0.583 0.000 0.833 52 D CB -0.002 40.441 40.800 -0.595 0.000 0.954 52 D HN 0.297 nan 8.370 nan 0.000 0.455 53 V N -1.043 118.451 119.914 -0.700 0.000 2.392 53 V HA -0.222 3.902 4.120 0.008 0.000 0.249 53 V C 2.164 178.119 176.094 -0.231 0.000 1.059 53 V CA 2.087 64.105 62.300 -0.470 0.000 1.051 53 V CB -1.278 30.465 31.823 -0.133 0.000 0.658 53 V HN 0.026 nan 8.190 nan 0.000 0.455 54 T N 1.042 115.466 114.554 -0.217 0.000 2.737 54 T HA 0.056 4.410 4.350 0.008 0.000 0.265 54 T C 1.904 176.543 174.700 -0.101 0.000 1.038 54 T CA 2.006 64.028 62.100 -0.130 0.000 1.144 54 T CB -0.352 68.433 68.868 -0.139 0.000 0.866 54 T HN 0.438 nan 8.240 nan 0.000 0.434 55 L N -0.269 120.882 121.223 -0.120 0.000 2.093 55 L HA -0.079 4.266 4.340 0.008 0.000 0.208 55 L C 2.529 179.409 176.870 0.016 0.000 1.085 55 L CA 1.220 56.066 54.840 0.011 0.000 0.755 55 L CB -0.657 41.493 42.059 0.151 0.000 0.904 55 L HN 0.250 nan 8.230 nan 0.000 0.435 56 Y N 0.503 120.655 120.300 -0.247 0.000 2.128 56 Y HA -0.322 4.233 4.550 0.008 0.000 0.284 56 Y C 2.505 178.225 175.900 -0.300 0.000 1.154 56 Y CA 1.464 59.353 58.100 -0.352 0.000 1.149 56 Y CB -0.970 37.292 38.460 -0.330 0.000 0.976 56 Y HN 0.307 nan 8.280 nan 0.000 0.505 57 D N -0.885 119.504 120.400 -0.018 0.000 2.117 57 D HA -0.144 4.500 4.640 0.008 0.000 0.197 57 D C 1.955 178.200 176.300 -0.092 0.000 0.987 57 D CA 2.047 56.006 54.000 -0.069 0.000 0.829 57 D CB -0.051 40.724 40.800 -0.042 0.000 0.961 57 D HN 0.240 nan 8.370 nan 0.000 0.460 58 T N 0.199 114.712 114.554 -0.068 0.000 2.746 58 T HA -0.147 4.208 4.350 0.008 0.000 0.267 58 T C 1.812 176.451 174.700 -0.102 0.000 1.039 58 T CA 1.127 63.184 62.100 -0.071 0.000 1.142 58 T CB -0.394 68.451 68.868 -0.038 0.000 0.866 58 T HN 0.132 nan 8.240 nan 0.000 0.444 59 L N 1.671 122.828 121.223 -0.110 0.000 2.056 59 L HA 0.018 4.362 4.340 0.008 0.000 0.207 59 L C 1.709 178.474 176.870 -0.175 0.000 1.078 59 L CA 1.812 56.568 54.840 -0.139 0.000 0.749 59 L CB -0.800 41.217 42.059 -0.071 0.000 0.901 59 L HN 0.197 nan 8.230 nan 0.000 0.433 60 N N -1.406 117.158 118.700 -0.226 0.000 2.512 60 N HA -0.125 4.620 4.740 0.008 0.000 0.183 60 N C 1.348 176.746 175.510 -0.186 0.000 1.073 60 N CA 0.993 53.891 53.050 -0.254 0.000 0.911 60 N CB -0.058 38.212 38.487 -0.361 0.000 0.964 60 N HN 0.609 nan 8.380 nan 0.000 0.447 61 T N -1.176 113.287 114.554 -0.152 0.000 3.023 61 T HA 0.036 4.391 4.350 0.008 0.000 0.266 61 T C 1.723 176.346 174.700 -0.129 0.000 1.093 61 T CA 0.366 62.392 62.100 -0.124 0.000 1.129 61 T CB -0.297 68.513 68.868 -0.097 0.000 0.899 61 T HN 0.134 nan 8.240 nan 0.000 0.491 62 L N 0.133 121.267 121.223 -0.148 0.000 2.187 62 L HA -0.030 4.315 4.340 0.008 0.000 0.213 62 L C 2.668 179.417 176.870 -0.201 0.000 1.100 62 L CA 1.264 56.001 54.840 -0.172 0.000 0.765 62 L CB -0.528 41.418 42.059 -0.189 0.000 0.904 62 L HN 0.246 nan 8.230 nan 0.000 0.437 63 K N -0.202 120.090 120.400 -0.181 0.000 2.504 63 K HA -0.055 4.270 4.320 0.008 0.000 0.195 63 K C 1.608 178.123 176.600 -0.141 0.000 1.036 63 K CA 0.367 56.549 56.287 -0.175 0.000 0.984 63 K CB -0.008 32.397 32.500 -0.158 0.000 0.788 63 K HN 0.283 nan 8.250 nan 0.000 0.488 64 N N 0.449 119.075 118.700 -0.122 0.000 2.409 64 N HA -0.050 4.695 4.740 0.008 0.000 0.179 64 N C 1.294 176.760 175.510 -0.073 0.000 1.032 64 N CA 0.805 53.803 53.050 -0.086 0.000 0.898 64 N CB 0.217 38.661 38.487 -0.071 0.000 0.971 64 N HN 0.197 nan 8.380 nan 0.000 0.441 65 R N -0.053 120.381 120.500 -0.111 0.000 2.128 65 R HA 0.108 4.453 4.340 0.008 0.000 0.211 65 R C 0.054 176.263 176.300 -0.151 0.000 1.067 65 R CA 0.329 56.378 56.100 -0.084 0.000 1.010 65 R CB 0.095 30.335 30.300 -0.101 0.000 0.922 65 R HN 0.028 nan 8.270 nan 0.000 0.457 66 N N 0.714 119.206 118.700 -0.346 0.000 2.623 66 N HA 0.179 4.924 4.740 0.008 0.000 0.256 66 N C -2.389 172.996 175.510 -0.207 0.000 1.045 66 N CA -2.276 50.539 53.050 -0.393 0.000 0.863 66 N CB 1.789 39.763 38.487 -0.856 0.000 1.182 66 N HN -0.234 nan 8.380 nan 0.000 0.523 67 P HA -0.047 nan 4.420 nan 0.000 0.222 67 P C 0.736 177.985 177.300 -0.086 0.000 1.147 67 P CA 1.003 64.055 63.100 -0.079 0.000 0.790 67 P CB 0.420 32.098 31.700 -0.038 0.000 0.780 68 K N -1.055 119.294 120.400 -0.084 0.000 2.305 68 K HA 0.062 4.387 4.320 0.008 0.000 0.199 68 K C 0.992 177.503 176.600 -0.148 0.000 1.047 68 K CA 0.032 56.267 56.287 -0.087 0.000 0.976 68 K CB -0.388 32.085 32.500 -0.045 0.000 0.765 68 K HN 0.222 nan 8.250 nan 0.000 0.474 69 L N 2.712 123.825 121.223 -0.183 0.000 2.525 69 L HA -0.042 4.303 4.340 0.008 0.000 0.278 69 L C -0.284 176.458 176.870 -0.214 0.000 1.218 69 L CA 0.957 55.665 54.840 -0.221 0.000 0.878 69 L CB 0.339 42.255 42.059 -0.239 0.000 1.127 69 L HN -0.020 nan 8.230 nan 0.000 0.492 70 K N 3.385 123.620 120.400 -0.276 0.000 2.270 70 K HA 0.478 4.803 4.320 0.008 0.000 0.255 70 K C -0.315 176.242 176.600 -0.072 0.000 0.936 70 K CA -0.508 55.658 56.287 -0.200 0.000 0.809 70 K CB 2.103 34.410 32.500 -0.322 0.000 1.131 70 K HN 0.709 nan 8.250 nan 0.000 0.427 71 T N -0.251 114.321 114.554 0.031 0.000 2.887 71 T HA 0.782 5.137 4.350 0.008 0.000 0.288 71 T C -0.313 174.569 174.700 0.303 0.000 1.021 71 T CA -0.834 61.358 62.100 0.154 0.000 1.000 71 T CB 1.105 70.045 68.868 0.120 0.000 1.034 71 T HN 0.216 nan 8.240 nan 0.000 0.467 72 L N 1.491 122.886 121.223 0.286 0.000 2.350 72 L HA 0.729 5.074 4.340 0.008 0.000 0.260 72 L C -1.117 175.675 176.870 -0.131 0.000 1.015 72 L CA -1.022 53.904 54.840 0.143 0.000 0.821 72 L CB 2.083 44.228 42.059 0.143 0.000 1.370 72 L HN 0.698 nan 8.230 nan 0.000 0.416 73 L N 0.592 121.549 121.223 -0.443 0.000 2.313 73 L HA 0.684 5.029 4.340 0.008 0.000 0.283 73 L C -0.214 176.616 176.870 -0.066 0.000 1.013 73 L CA 0.206 54.708 54.840 -0.564 0.000 0.816 73 L CB 1.704 43.115 42.059 -1.081 0.000 1.236 73 L HN 0.566 nan 8.230 nan 0.000 0.419 74 S N 3.690 119.469 115.700 0.131 0.000 2.508 74 S HA 0.740 5.215 4.470 0.008 0.000 0.284 74 S C -0.723 174.129 174.600 0.421 0.000 1.192 74 S CA -0.580 57.821 58.200 0.336 0.000 1.070 74 S CB 0.756 64.275 63.200 0.531 0.000 1.004 74 S HN 0.464 nan 8.310 nan 0.000 0.493 75 V N 4.765 124.896 119.914 0.362 0.000 2.435 75 V HA 0.874 4.999 4.120 0.008 0.000 0.290 75 V C 1.131 177.288 176.094 0.105 0.000 1.030 75 V CA 0.350 62.801 62.300 0.251 0.000 0.881 75 V CB 0.350 32.338 31.823 0.275 0.000 0.983 75 V HN 1.265 nan 8.190 nan 0.000 0.445 76 G N 2.914 111.516 108.800 -0.329 0.000 2.785 76 G HA2 0.469 4.434 3.960 0.008 0.000 0.218 76 G HA3 0.469 4.434 3.960 0.008 0.000 0.218 76 G C 0.368 174.805 174.900 -0.772 0.000 1.251 76 G CA -0.015 44.673 45.100 -0.687 0.000 1.129 76 G HN 2.519 nan 8.290 nan 0.000 0.573 77 G N -2.171 106.104 108.800 -0.877 0.000 2.603 77 G HA2 0.098 4.063 3.960 0.008 0.000 0.686 77 G HA3 0.098 4.063 3.960 0.008 0.000 0.686 77 G C 0.538 175.167 174.900 -0.451 0.000 1.286 77 G CA 0.479 44.725 45.100 -1.424 0.000 0.871 77 G HN 1.871 nan 8.290 nan 0.000 0.568 78 W N 0.496 121.531 121.300 -0.442 0.000 2.519 78 W HA -0.028 4.637 4.660 0.008 0.000 0.266 78 W C 1.738 178.187 176.519 -0.118 0.000 1.253 78 W CA 1.500 58.710 57.345 -0.225 0.000 1.274 78 W CB 0.073 29.421 29.460 -0.187 0.000 1.114 78 W HN 0.560 nan 8.180 nan 0.000 0.596 79 N N -0.100 118.558 118.700 -0.071 0.000 2.446 79 N HA -0.057 4.688 4.740 0.008 0.000 0.179 79 N C -0.101 175.456 175.510 0.078 0.000 1.054 79 N CA 0.356 53.396 53.050 -0.017 0.000 0.905 79 N CB -0.419 38.093 38.487 0.041 0.000 0.973 79 N HN -0.068 nan 8.380 nan 0.000 0.448 80 F N 1.506 121.410 119.950 -0.075 0.000 2.445 80 F HA 0.442 4.974 4.527 0.008 0.000 0.359 80 F C 1.006 176.706 175.800 -0.167 0.000 1.101 80 F CA -1.279 56.704 58.000 -0.028 0.000 1.177 80 F CB 0.222 39.212 39.000 -0.018 0.000 1.110 80 F HN -0.094 nan 8.300 nan 0.000 0.522 81 G N 6.925 115.513 108.800 -0.353 0.000 2.340 81 G HA2 0.200 4.165 3.960 0.008 0.000 0.245 81 G HA3 0.200 4.165 3.960 0.008 0.000 0.245 81 G C -2.085 172.737 174.900 -0.130 0.000 1.294 81 G CA -1.026 43.912 45.100 -0.270 0.000 0.896 81 G HN 0.592 nan 8.290 nan 0.000 0.522 82 P HA -0.073 nan 4.420 nan 0.000 0.220 82 P C 1.349 178.702 177.300 0.088 0.000 1.148 82 P CA 0.987 64.187 63.100 0.167 0.000 0.803 82 P CB 0.325 32.160 31.700 0.225 0.000 0.782 83 E N -0.264 119.923 120.200 -0.021 0.000 2.110 83 E HA -0.157 4.198 4.350 0.008 0.000 0.193 83 E C 1.960 178.472 176.600 -0.148 0.000 0.988 83 E CA 1.080 57.448 56.400 -0.052 0.000 0.804 83 E CB -0.794 28.854 29.700 -0.087 0.000 0.745 83 E HN 0.261 nan 8.360 nan 0.000 0.458 84 R N -0.423 119.915 120.500 -0.269 0.000 2.081 84 R HA -0.079 4.266 4.340 0.008 0.000 0.235 84 R C 2.060 178.146 176.300 -0.357 0.000 1.131 84 R CA 1.255 57.117 56.100 -0.397 0.000 0.960 84 R CB -0.433 29.406 30.300 -0.769 0.000 0.856 84 R HN 0.143 nan 8.270 nan 0.000 0.436 85 F N 0.778 120.491 119.950 -0.394 0.000 2.102 85 F HA -0.193 4.339 4.527 0.008 0.000 0.298 85 F C 2.811 178.058 175.800 -0.921 0.000 1.105 85 F CA 1.524 59.033 58.000 -0.819 0.000 1.239 85 F CB -0.696 37.325 39.000 -1.630 0.000 0.991 85 F HN -0.045 nan 8.300 nan 0.000 0.474 86 S N -0.374 115.087 115.700 -0.398 0.000 2.370 86 S HA -0.287 4.188 4.470 0.008 0.000 0.226 86 S C 2.263 176.814 174.600 -0.082 0.000 1.033 86 S CA 1.845 60.026 58.200 -0.032 0.000 1.011 86 S CB -0.358 62.965 63.200 0.205 0.000 0.852 86 S HN 0.380 nan 8.310 nan 0.000 0.457 87 K N 0.209 120.528 120.400 -0.134 0.000 2.057 87 K HA 0.011 4.336 4.320 0.008 0.000 0.207 87 K C 2.032 178.540 176.600 -0.153 0.000 1.049 87 K CA 1.632 57.838 56.287 -0.135 0.000 0.931 87 K CB -0.267 32.144 32.500 -0.148 0.000 0.714 87 K HN 0.447 nan 8.250 nan 0.000 0.440 88 I N 0.551 121.001 120.570 -0.199 0.000 2.252 88 I HA -0.228 3.947 4.170 0.008 0.000 0.245 88 I C 2.315 178.366 176.117 -0.110 0.000 1.102 88 I CA 1.191 62.382 61.300 -0.182 0.000 1.385 88 I CB -0.229 37.590 38.000 -0.303 0.000 1.064 88 I HN 0.241 nan 8.210 nan 0.000 0.414 89 A N -0.340 122.420 122.820 -0.100 0.000 2.014 89 A HA -0.112 4.213 4.320 0.008 0.000 0.218 89 A C 2.402 179.945 177.584 -0.068 0.000 1.163 89 A CA 1.525 53.572 52.037 0.016 0.000 0.652 89 A CB -0.463 18.634 19.000 0.163 0.000 0.808 89 A HN 0.360 nan 8.150 nan 0.000 0.449 90 S N -0.071 115.487 115.700 -0.237 0.000 2.423 90 S HA -0.020 4.455 4.470 0.008 0.000 0.231 90 S C 0.636 175.050 174.600 -0.310 0.000 1.014 90 S CA 0.850 58.709 58.200 -0.569 0.000 0.965 90 S CB -0.057 62.888 63.200 -0.425 0.000 0.785 90 S HN 0.602 nan 8.310 nan 0.000 0.495 91 K N 1.754 122.065 120.400 -0.148 0.000 2.293 91 K HA 0.240 4.565 4.320 0.008 0.000 0.267 91 K C 1.102 177.686 176.600 -0.027 0.000 1.010 91 K CA -0.079 56.164 56.287 -0.074 0.000 0.875 91 K CB 1.351 33.814 32.500 -0.061 0.000 1.106 91 K HN 0.152 nan 8.250 nan 0.000 0.450 92 T N -0.719 113.834 114.554 -0.002 0.000 2.760 92 T HA -0.312 4.043 4.350 0.008 0.000 0.269 92 T C 1.748 176.461 174.700 0.022 0.000 1.047 92 T CA 1.641 63.755 62.100 0.022 0.000 1.139 92 T CB -0.059 68.826 68.868 0.028 0.000 0.855 92 T HN 0.652 nan 8.240 nan 0.000 0.471 93 Q N 1.686 121.492 119.800 0.011 0.000 2.083 93 Q HA -0.107 4.238 4.340 0.008 0.000 0.198 93 Q C 2.438 178.449 176.000 0.019 0.000 0.969 93 Q CA 2.176 57.986 55.803 0.013 0.000 0.838 93 Q CB -0.569 28.172 28.738 0.004 0.000 0.900 93 Q HN 0.759 nan 8.270 nan 0.000 0.436 94 S N 0.291 115.995 115.700 0.008 0.000 2.436 94 S HA -0.063 4.412 4.470 0.008 0.000 0.228 94 S C 2.049 176.682 174.600 0.055 0.000 1.014 94 S CA 0.721 58.928 58.200 0.012 0.000 0.950 94 S CB -0.263 62.920 63.200 -0.029 0.000 0.784 94 S HN 0.420 nan 8.310 nan 0.000 0.504 95 R N 1.619 122.154 120.500 0.058 0.000 2.073 95 R HA 0.090 4.434 4.340 0.008 0.000 0.229 95 R C 2.693 179.077 176.300 0.141 0.000 1.120 95 R CA 0.918 57.089 56.100 0.118 0.000 0.967 95 R CB -0.238 30.117 30.300 0.091 0.000 0.862 95 R HN 0.367 nan 8.270 nan 0.000 0.436 96 R N -0.088 120.461 120.500 0.083 0.000 2.115 96 R HA -0.076 4.269 4.340 0.008 0.000 0.230 96 R C 1.426 177.764 176.300 0.063 0.000 1.111 96 R CA 1.854 57.990 56.100 0.060 0.000 0.976 96 R CB -0.235 30.088 30.300 0.039 0.000 0.870 96 R HN 0.244 nan 8.270 nan 0.000 0.445 97 T N 0.942 115.543 114.554 0.078 0.000 2.777 97 T HA -0.137 4.218 4.350 0.008 0.000 0.266 97 T C 1.313 176.080 174.700 0.111 0.000 1.040 97 T CA 1.384 63.531 62.100 0.077 0.000 1.141 97 T CB -0.369 68.540 68.868 0.068 0.000 0.868 97 T HN 0.250 nan 8.240 nan 0.000 0.444 98 F N 2.274 122.224 119.950 -0.001 0.000 2.075 98 F HA -0.044 4.488 4.527 0.008 0.000 0.297 98 F C 1.996 177.812 175.800 0.027 0.000 1.113 98 F CA 0.717 58.717 58.000 -0.001 0.000 1.218 98 F CB -0.585 38.409 39.000 -0.010 0.000 0.984 98 F HN 0.008 nan 8.300 nan 0.000 0.472 99 I N 0.742 121.237 120.570 -0.124 0.000 2.145 99 I HA -0.352 3.823 4.170 0.008 0.000 0.244 99 I C 2.329 178.370 176.117 -0.127 0.000 1.075 99 I CA 1.741 62.927 61.300 -0.189 0.000 1.332 99 I CB -1.220 36.752 38.000 -0.046 0.000 1.033 99 I HN 0.235 nan 8.210 nan 0.000 0.410 100 K N 0.730 121.101 120.400 -0.048 0.000 2.211 100 K HA -0.105 4.220 4.320 0.008 0.000 0.203 100 K C 2.136 178.734 176.600 -0.004 0.000 1.050 100 K CA 1.614 57.898 56.287 -0.004 0.000 0.945 100 K CB -0.071 32.439 32.500 0.017 0.000 0.732 100 K HN 0.447 nan 8.250 nan 0.000 0.451 101 S N 0.078 115.751 115.700 -0.045 0.000 2.461 101 S HA -0.030 4.445 4.470 0.008 0.000 0.228 101 S C 2.068 176.660 174.600 -0.014 0.000 1.005 101 S CA 0.367 58.557 58.200 -0.016 0.000 0.942 101 S CB -0.256 62.930 63.200 -0.023 0.000 0.776 101 S HN -0.054 nan 8.310 nan 0.000 0.514 102 V N 3.227 123.082 119.914 -0.099 0.000 2.244 102 V HA -0.033 4.092 4.120 0.008 0.000 0.244 102 V C -0.317 175.843 176.094 0.110 0.000 1.042 102 V CA 1.743 64.030 62.300 -0.023 0.000 1.006 102 V CB -1.760 30.010 31.823 -0.088 0.000 0.641 102 V HN 0.342 nan 8.190 nan 0.000 0.446 103 P HA -0.126 nan 4.420 nan 0.000 0.216 103 P C -1.385 175.945 177.300 0.050 0.000 1.157 103 P CA 2.094 65.211 63.100 0.028 0.000 0.880 103 P CB -1.219 30.503 31.700 0.037 0.000 0.791 104 P HA -0.160 nan 4.420 nan 0.000 0.217 104 P C 1.479 178.857 177.300 0.131 0.000 1.150 104 P CA 1.057 64.207 63.100 0.084 0.000 0.832 104 P CB -0.458 31.298 31.700 0.093 0.000 0.787 105 F N -0.221 119.763 119.950 0.057 0.000 2.113 105 F HA -0.156 4.376 4.527 0.008 0.000 0.297 105 F C 1.871 177.776 175.800 0.176 0.000 1.103 105 F CA 1.311 59.397 58.000 0.143 0.000 1.248 105 F CB -0.839 38.258 39.000 0.161 0.000 0.999 105 F HN -0.256 nan 8.300 nan 0.000 0.475 106 L N 0.139 121.530 121.223 0.280 0.000 2.046 106 L HA -0.184 4.161 4.340 0.008 0.000 0.208 106 L C 2.464 179.377 176.870 0.072 0.000 1.077 106 L CA 1.590 56.550 54.840 0.201 0.000 0.747 106 L CB -1.225 40.893 42.059 0.099 0.000 0.896 106 L HN 0.009 nan 8.230 nan 0.000 0.432 107 R N -1.133 119.367 120.500 -0.000 0.000 2.075 107 R HA -0.082 4.263 4.340 0.008 0.000 0.232 107 R C 2.263 178.484 176.300 -0.132 0.000 1.126 107 R CA 1.635 57.698 56.100 -0.062 0.000 0.963 107 R CB -0.824 29.443 30.300 -0.055 0.000 0.858 107 R HN 0.290 nan 8.270 nan 0.000 0.435 108 T N -0.035 114.399 114.554 -0.200 0.000 2.720 108 T HA -0.123 4.232 4.350 0.008 0.000 0.268 108 T C 1.000 175.380 174.700 -0.533 0.000 1.037 108 T CA 1.396 63.264 62.100 -0.386 0.000 1.144 108 T CB -0.234 68.307 68.868 -0.544 0.000 0.864 108 T HN 0.361 nan 8.240 nan 0.000 0.444 109 H N -0.246 118.703 119.070 -0.202 0.000 2.551 109 H HA 0.356 4.917 4.556 0.008 0.000 0.271 109 H C 1.764 176.857 175.328 -0.391 0.000 0.984 109 H CA 0.465 56.368 56.048 -0.242 0.000 1.164 109 H CB 0.076 29.712 29.762 -0.209 0.000 1.437 109 H HN 0.517 nan 8.280 nan 0.000 0.550 110 G N 1.075 109.737 108.800 -0.230 0.000 2.160 110 G HA2 -0.268 3.697 3.960 0.008 0.000 0.244 110 G HA3 -0.268 3.697 3.960 0.008 0.000 0.244 110 G C -0.298 174.394 174.900 -0.347 0.000 1.022 110 G CA -0.223 44.712 45.100 -0.276 0.000 0.741 110 G HN 0.172 nan 8.290 nan 0.000 0.508 111 F N 0.376 120.255 119.950 -0.120 0.000 2.377 111 F HA 0.442 4.973 4.527 0.008 0.000 0.328 111 F C 1.322 177.068 175.800 -0.091 0.000 1.094 111 F CA -0.678 57.256 58.000 -0.109 0.000 1.093 111 F CB 0.997 39.928 39.000 -0.115 0.000 1.214 111 F HN 0.011 nan 8.300 nan 0.000 0.518 112 D N 0.930 121.423 120.400 0.154 0.000 2.349 112 D HA 0.244 4.889 4.640 0.008 0.000 0.214 112 D C 0.761 177.092 176.300 0.051 0.000 1.063 112 D CA 0.464 54.499 54.000 0.058 0.000 0.847 112 D CB 0.754 41.581 40.800 0.045 0.000 0.933 112 D HN 0.645 nan 8.370 nan 0.000 0.513 113 G N 0.438 109.293 108.800 0.092 0.000 2.441 113 G HA2 0.417 4.382 3.960 0.008 0.000 0.294 113 G HA3 0.417 4.382 3.960 0.008 0.000 0.294 113 G C -2.309 172.638 174.900 0.077 0.000 1.393 113 G CA -0.756 44.380 45.100 0.061 0.000 0.796 113 G HN 0.050 nan 8.290 nan 0.000 0.494 114 L N 0.334 121.657 121.223 0.166 0.000 2.362 114 L HA 0.816 5.161 4.340 0.008 0.000 0.275 114 L C -1.341 175.618 176.870 0.148 0.000 0.998 114 L CA -0.609 54.333 54.840 0.170 0.000 0.820 114 L CB 2.190 44.431 42.059 0.305 0.000 1.270 114 L HN 0.598 nan 8.230 nan 0.000 0.415 115 D N 3.902 124.385 120.400 0.138 0.000 2.308 115 D HA 0.419 5.064 4.640 0.008 0.000 0.242 115 D C -1.205 175.226 176.300 0.218 0.000 1.059 115 D CA -0.149 53.941 54.000 0.149 0.000 0.830 115 D CB 1.126 42.043 40.800 0.194 0.000 1.161 115 D HN 0.553 nan 8.370 nan 0.000 0.494 116 L N 3.133 124.461 121.223 0.175 0.000 2.260 116 L HA 0.595 4.940 4.340 0.008 0.000 0.289 116 L C 0.199 177.162 176.870 0.154 0.000 1.057 116 L CA -0.768 54.175 54.840 0.171 0.000 0.811 116 L CB 1.473 43.597 42.059 0.108 0.000 1.184 116 L HN 0.567 nan 8.230 nan 0.000 0.429 117 A N 4.228 127.140 122.820 0.153 0.000 3.215 117 A HA 0.175 4.500 4.320 0.008 0.000 0.320 117 A C -0.865 176.714 177.584 -0.009 0.000 1.084 117 A CA -0.446 51.658 52.037 0.111 0.000 0.969 117 A CB -0.059 19.063 19.000 0.203 0.000 1.064 117 A HN 0.712 nan 8.150 nan 0.000 0.513 118 W N 2.772 123.825 121.300 -0.412 0.000 2.437 118 W HA 0.554 5.218 4.660 0.008 0.000 0.312 118 W C -1.445 174.891 176.519 -0.305 0.000 1.242 118 W CA -0.899 56.100 57.345 -0.578 0.000 1.340 118 W CB 0.298 29.208 29.460 -0.917 0.000 1.327 118 W HN 0.351 nan 8.180 nan 0.000 0.476 119 L N 9.137 130.396 121.223 0.060 0.000 2.401 119 L HA 0.359 4.704 4.340 0.008 0.000 0.263 119 L C -1.158 175.511 176.870 -0.335 0.000 1.004 119 L CA -0.689 53.797 54.840 -0.590 0.000 0.881 119 L CB 0.237 41.861 42.059 -0.726 0.000 1.219 119 L HN 0.239 nan 8.230 nan 0.000 0.441 120 Y N 1.418 121.812 120.300 0.156 0.000 2.609 120 Y HA 0.584 5.138 4.550 0.008 0.000 0.342 120 Y C -2.439 173.287 175.900 -0.290 0.000 1.058 120 Y CA -2.632 55.453 58.100 -0.025 0.000 1.055 120 Y CB 1.816 40.293 38.460 0.029 0.000 1.292 120 Y HN 0.300 nan 8.280 nan 0.000 0.476 121 P HA 0.244 nan 4.420 nan 0.000 0.280 121 P C -0.142 176.909 177.300 -0.416 0.000 1.244 121 P CA -0.100 62.423 63.100 -0.961 0.000 0.784 121 P CB 0.939 31.714 31.700 -1.541 0.000 0.913 122 G N 1.886 110.565 108.800 -0.202 0.000 2.568 122 G HA2 0.182 4.147 3.960 0.008 0.000 0.293 122 G HA3 0.182 4.147 3.960 0.008 0.000 0.293 122 G C 0.865 175.693 174.900 -0.119 0.000 1.347 122 G CA -0.583 44.458 45.100 -0.099 0.000 1.039 122 G HN 0.325 nan 8.290 nan 0.000 0.523 123 R N -0.747 119.714 120.500 -0.065 0.000 2.096 123 R HA -0.089 4.256 4.340 0.008 0.000 0.240 123 R C 2.673 178.942 176.300 -0.053 0.000 1.139 123 R CA 1.461 57.525 56.100 -0.059 0.000 0.952 123 R CB -0.135 30.146 30.300 -0.031 0.000 0.854 123 R HN 0.430 nan 8.270 nan 0.000 0.436 124 R N -0.113 120.381 120.500 -0.010 0.000 2.280 124 R HA -0.044 4.300 4.340 0.008 0.000 0.207 124 R C 1.051 177.394 176.300 0.072 0.000 1.043 124 R CA 0.766 56.885 56.100 0.031 0.000 1.006 124 R CB 0.087 30.431 30.300 0.074 0.000 0.885 124 R HN 0.300 nan 8.270 nan 0.000 0.467 125 D N 0.661 121.077 120.400 0.028 0.000 2.271 125 D HA -0.082 4.563 4.640 0.008 0.000 0.206 125 D C 1.574 177.789 176.300 -0.142 0.000 0.967 125 D CA 0.494 54.529 54.000 0.059 0.000 0.867 125 D CB 0.067 40.823 40.800 -0.074 0.000 0.960 125 D HN 0.122 nan 8.370 nan 0.000 0.509 126 K N 1.507 121.767 120.400 -0.233 0.000 2.049 126 K HA -0.249 4.076 4.320 0.008 0.000 0.219 126 K C 2.124 178.604 176.600 -0.200 0.000 1.056 126 K CA 1.358 57.496 56.287 -0.247 0.000 0.946 126 K CB 0.033 32.425 32.500 -0.181 0.000 0.723 126 K HN -0.066 nan 8.250 nan 0.000 0.453 127 R N -0.398 119.950 120.500 -0.252 0.000 2.105 127 R HA -0.149 4.196 4.340 0.008 0.000 0.239 127 R C 2.140 178.293 176.300 -0.245 0.000 1.135 127 R CA 1.734 57.666 56.100 -0.279 0.000 0.967 127 R CB -0.251 29.817 30.300 -0.388 0.000 0.861 127 R HN 0.514 nan 8.270 nan 0.000 0.442 128 H N 0.128 119.223 119.070 0.041 0.000 2.470 128 H HA -0.071 4.490 4.556 0.008 0.000 0.289 128 H C 2.078 177.491 175.328 0.143 0.000 1.033 128 H CA 0.635 56.746 56.048 0.106 0.000 1.331 128 H CB -0.164 29.700 29.762 0.170 0.000 1.414 128 H HN 0.213 nan 8.280 nan 0.000 0.545 129 L N 0.689 122.001 121.223 0.149 0.000 2.017 129 L HA -0.169 4.176 4.340 0.008 0.000 0.208 129 L C 2.012 178.931 176.870 0.082 0.000 1.073 129 L CA 1.498 56.396 54.840 0.097 0.000 0.745 129 L CB -0.395 41.521 42.059 -0.237 0.000 0.894 129 L HN 0.195 nan 8.230 nan 0.000 0.432 130 T N 0.175 114.748 114.554 0.031 0.000 2.684 130 T HA -0.174 4.181 4.350 0.008 0.000 0.267 130 T C 1.900 176.631 174.700 0.053 0.000 1.036 130 T CA 1.389 63.517 62.100 0.047 0.000 1.148 130 T CB -0.325 68.557 68.868 0.023 0.000 0.863 130 T HN 0.550 nan 8.240 nan 0.000 0.436 131 A N 1.347 124.205 122.820 0.064 0.000 1.902 131 A HA -0.027 4.298 4.320 0.008 0.000 0.217 131 A C 2.263 179.880 177.584 0.056 0.000 1.181 131 A CA 1.477 53.549 52.037 0.059 0.000 0.623 131 A CB -0.847 18.218 19.000 0.107 0.000 0.818 131 A HN 0.426 nan 8.150 nan 0.000 0.443 132 L N -0.090 121.202 121.223 0.115 0.000 2.012 132 L HA -0.120 4.225 4.340 0.008 0.000 0.210 132 L C 2.343 179.244 176.870 0.053 0.000 1.073 132 L CA 2.093 57.009 54.840 0.127 0.000 0.748 132 L CB -0.638 41.555 42.059 0.224 0.000 0.891 132 L HN 0.136 nan 8.230 nan 0.000 0.431 133 V N -0.039 119.902 119.914 0.044 0.000 2.295 133 V HA -0.304 3.821 4.120 0.008 0.000 0.246 133 V C 2.701 178.725 176.094 -0.116 0.000 1.049 133 V CA 2.198 64.496 62.300 -0.003 0.000 1.024 133 V CB -0.653 31.209 31.823 0.064 0.000 0.648 133 V HN 0.543 nan 8.190 nan 0.000 0.447 134 K N -0.046 120.246 120.400 -0.180 0.000 2.009 134 K HA -0.240 4.085 4.320 0.008 0.000 0.210 134 K C 2.140 178.552 176.600 -0.313 0.000 1.049 134 K CA 2.098 58.097 56.287 -0.479 0.000 0.929 134 K CB -0.156 32.109 32.500 -0.391 0.000 0.714 134 K HN 0.551 nan 8.250 nan 0.000 0.440 135 E N -0.015 120.084 120.200 -0.169 0.000 2.150 135 E HA -0.203 4.152 4.350 0.008 0.000 0.193 135 E C 1.908 178.414 176.600 -0.157 0.000 0.985 135 E CA 1.201 57.529 56.400 -0.120 0.000 0.814 135 E CB -0.050 29.622 29.700 -0.047 0.000 0.752 135 E HN 0.251 nan 8.360 nan 0.000 0.466 136 M N 1.143 120.620 119.600 -0.206 0.000 2.132 136 M HA -0.138 4.347 4.480 0.008 0.000 0.263 136 M C 1.972 177.911 176.300 -0.601 0.000 1.065 136 M CA 1.564 56.632 55.300 -0.386 0.000 1.122 136 M CB 0.070 32.441 32.600 -0.381 0.000 1.365 136 M HN -0.227 nan 8.290 nan 0.000 0.411 137 K N 0.374 120.524 120.400 -0.415 0.000 2.057 137 K HA 0.050 4.375 4.320 0.008 0.000 0.207 137 K C 1.829 178.354 176.600 -0.125 0.000 1.049 137 K CA 1.856 57.974 56.287 -0.281 0.000 0.931 137 K CB -0.896 31.530 32.500 -0.123 0.000 0.714 137 K HN 0.394 nan 8.250 nan 0.000 0.440 138 A N 0.420 123.163 122.820 -0.128 0.000 1.978 138 A HA -0.179 4.146 4.320 0.008 0.000 0.220 138 A C 2.105 179.694 177.584 0.007 0.000 1.170 138 A CA 2.047 54.056 52.037 -0.048 0.000 0.636 138 A CB -0.607 18.354 19.000 -0.065 0.000 0.810 138 A HN 0.490 nan 8.150 nan 0.000 0.448 139 E N -0.867 119.326 120.200 -0.011 0.000 2.152 139 E HA -0.094 4.261 4.350 0.008 0.000 0.192 139 E C 1.474 178.232 176.600 0.264 0.000 0.983 139 E CA 0.995 57.446 56.400 0.085 0.000 0.818 139 E CB -0.360 29.373 29.700 0.055 0.000 0.758 139 E HN 0.497 nan 8.360 nan 0.000 0.467 140 F N 0.399 120.350 119.950 0.002 0.000 2.206 140 F HA 0.136 4.668 4.527 0.008 0.000 0.298 140 F C 2.287 178.098 175.800 0.018 0.000 1.090 140 F CA 0.817 58.824 58.000 0.012 0.000 1.323 140 F CB -1.271 37.741 39.000 0.019 0.000 1.028 140 F HN 0.165 nan 8.300 nan 0.000 0.492 141 A N -0.195 122.753 122.820 0.214 0.000 1.898 141 A HA -0.169 4.156 4.320 0.008 0.000 0.216 141 A C 2.378 180.016 177.584 0.091 0.000 1.181 141 A CA 1.474 53.586 52.037 0.125 0.000 0.620 141 A CB -0.686 18.369 19.000 0.092 0.000 0.819 141 A HN 0.268 nan 8.150 nan 0.000 0.442 142 R N -0.444 120.109 120.500 0.089 0.000 2.075 142 R HA -0.117 4.228 4.340 0.008 0.000 0.232 142 R C 2.211 178.547 176.300 0.060 0.000 1.126 142 R CA 1.485 57.623 56.100 0.064 0.000 0.963 142 R CB -0.180 30.154 30.300 0.057 0.000 0.858 142 R HN 0.568 nan 8.270 nan 0.000 0.435 143 E N 0.175 120.422 120.200 0.078 0.000 2.204 143 E HA -0.129 4.226 4.350 0.008 0.000 0.194 143 E C 1.396 178.010 176.600 0.024 0.000 0.989 143 E CA 1.088 57.517 56.400 0.048 0.000 0.824 143 E CB 0.059 29.788 29.700 0.049 0.000 0.756 143 E HN 0.443 nan 8.360 nan 0.000 0.477 144 A N 0.644 123.483 122.820 0.032 0.000 2.172 144 A HA -0.140 4.185 4.320 0.008 0.000 0.216 144 A C 1.940 179.534 177.584 0.017 0.000 1.154 144 A CA 0.760 52.807 52.037 0.018 0.000 0.701 144 A CB -0.317 18.702 19.000 0.031 0.000 0.789 144 A HN 0.272 nan 8.150 nan 0.000 0.465 145 Q N -0.603 119.210 119.800 0.022 0.000 2.291 145 Q HA -0.030 4.315 4.340 0.008 0.000 0.205 145 Q C 2.036 178.042 176.000 0.011 0.000 0.970 145 Q CA 0.955 56.769 55.803 0.018 0.000 0.876 145 Q CB -0.323 28.428 28.738 0.021 0.000 0.935 145 Q HN 0.688 nan 8.270 nan 0.000 0.455 146 A N 0.039 122.864 122.820 0.007 0.000 2.248 146 A HA 0.150 4.475 4.320 0.008 0.000 0.210 146 A C 1.566 179.148 177.584 -0.003 0.000 1.174 146 A CA 1.002 53.040 52.037 0.001 0.000 0.750 146 A CB -0.457 18.542 19.000 -0.002 0.000 0.780 146 A HN 0.486 nan 8.150 nan 0.000 0.478 147 G N -2.148 106.651 108.800 -0.002 0.000 2.176 147 G HA2 -0.187 3.778 3.960 0.008 0.000 0.232 147 G HA3 -0.187 3.778 3.960 0.008 0.000 0.232 147 G C 0.475 175.369 174.900 -0.010 0.000 0.986 147 G CA 0.582 45.679 45.100 -0.005 0.000 0.643 147 G HN 1.136 nan 8.290 nan 0.000 0.522 148 T N 0.042 114.587 114.554 -0.015 0.000 2.902 148 T HA 0.530 4.884 4.350 0.008 0.000 0.283 148 T C 0.301 174.987 174.700 -0.022 0.000 1.009 148 T CA 0.198 62.284 62.100 -0.023 0.000 1.051 148 T CB 1.401 70.248 68.868 -0.034 0.000 0.999 148 T HN 0.371 nan 8.240 nan 0.000 0.474 149 E N 2.729 122.915 120.200 -0.023 0.000 2.652 149 E HA -0.031 4.324 4.350 0.008 0.000 0.255 149 E C 0.337 176.923 176.600 -0.024 0.000 0.952 149 E CA 0.037 56.428 56.400 -0.016 0.000 0.947 149 E CB 0.363 30.054 29.700 -0.016 0.000 0.912 149 E HN 0.442 nan 8.360 nan 0.000 0.489 150 R N 4.176 124.674 120.500 -0.003 0.000 2.523 150 R HA -0.044 4.301 4.340 0.008 0.000 0.281 150 R C -0.198 176.082 176.300 -0.034 0.000 0.969 150 R CA -0.095 56.005 56.100 -0.001 0.000 1.093 150 R CB 0.248 30.580 30.300 0.053 0.000 0.917 150 R HN 0.538 nan 8.270 nan 0.000 0.408 151 L N 5.310 126.435 121.223 -0.163 0.000 2.461 151 L HA 0.081 4.426 4.340 0.008 0.000 0.272 151 L C 0.349 177.197 176.870 -0.038 0.000 1.197 151 L CA 0.014 54.679 54.840 -0.292 0.000 0.836 151 L CB 0.356 41.850 42.059 -0.942 0.000 1.105 151 L HN 0.490 nan 8.230 nan 0.000 0.477 152 L N 3.148 124.410 121.223 0.065 0.000 2.379 152 L HA 0.436 4.781 4.340 0.008 0.000 0.269 152 L C -0.496 176.554 176.870 0.299 0.000 1.084 152 L CA -0.536 54.428 54.840 0.206 0.000 0.802 152 L CB 1.434 43.635 42.059 0.236 0.000 1.175 152 L HN 0.369 nan 8.230 nan 0.000 0.448 153 L N 2.225 123.580 121.223 0.220 0.000 2.406 153 L HA 0.571 4.916 4.340 0.008 0.000 0.272 153 L C -0.322 176.471 176.870 -0.129 0.000 0.980 153 L CA 0.153 55.075 54.840 0.136 0.000 0.831 153 L CB 1.730 43.842 42.059 0.088 0.000 1.253 153 L HN 0.722 nan 8.230 nan 0.000 0.406 154 S N 3.409 118.972 115.700 -0.229 0.000 2.704 154 S HA 1.048 5.523 4.470 0.008 0.000 0.296 154 S C -0.784 173.720 174.600 -0.160 0.000 1.138 154 S CA -0.263 57.652 58.200 -0.475 0.000 0.875 154 S CB 1.947 64.468 63.200 -1.132 0.000 1.151 154 S HN 1.233 nan 8.310 nan 0.000 0.500 155 A N 0.016 122.774 122.820 -0.105 0.000 2.547 155 A HA 0.863 5.188 4.320 0.008 0.000 0.297 155 A C -0.618 177.031 177.584 0.109 0.000 1.056 155 A CA -0.484 51.581 52.037 0.046 0.000 0.688 155 A CB 1.188 20.222 19.000 0.057 0.000 1.282 155 A HN 1.796 nan 8.150 nan 0.000 0.400 156 A N 1.433 124.356 122.820 0.173 0.000 2.260 156 A HA 0.647 4.972 4.320 0.008 0.000 0.308 156 A C -0.468 177.196 177.584 0.132 0.000 1.254 156 A CA -0.336 51.812 52.037 0.185 0.000 0.874 156 A CB 0.260 19.395 19.000 0.225 0.000 1.153 156 A HN 1.251 nan 8.150 nan 0.000 0.527 157 V N 2.258 122.203 119.914 0.051 0.000 2.628 157 V HA 0.439 4.563 4.120 0.008 0.000 0.306 157 V C 0.923 176.965 176.094 -0.086 0.000 1.045 157 V CA -0.571 61.683 62.300 -0.077 0.000 0.905 157 V CB 1.881 33.516 31.823 -0.312 0.000 0.997 157 V HN 1.017 nan 8.190 nan 0.000 0.436 158 S N 2.819 118.495 115.700 -0.040 0.000 2.563 158 S HA 0.256 4.731 4.470 0.008 0.000 0.284 158 S C 1.069 175.566 174.600 -0.173 0.000 1.331 158 S CA 0.325 58.482 58.200 -0.071 0.000 1.047 158 S CB 1.018 64.107 63.200 -0.184 0.000 0.859 158 S HN 1.102 nan 8.310 nan 0.000 0.514 159 A N 3.811 126.520 122.820 -0.184 0.000 2.348 159 A HA 0.459 4.784 4.320 0.008 0.000 0.224 159 A C 0.999 178.651 177.584 0.114 0.000 1.227 159 A CA 0.256 52.253 52.037 -0.066 0.000 0.885 159 A CB -0.400 18.493 19.000 -0.180 0.000 0.933 159 A HN 0.968 nan 8.150 nan 0.000 0.506 160 G N -0.242 108.567 108.800 0.014 0.000 2.370 160 G HA2 0.339 4.304 3.960 0.008 0.000 0.272 160 G HA3 0.339 4.304 3.960 0.008 0.000 0.272 160 G C 0.654 175.588 174.900 0.056 0.000 1.208 160 G CA -0.134 45.032 45.100 0.110 0.000 0.856 160 G HN 0.343 nan 8.290 nan 0.000 0.500 161 K N 1.999 122.410 120.400 0.019 0.000 2.020 161 K HA -0.174 4.151 4.320 0.008 0.000 0.212 161 K C 2.184 178.729 176.600 -0.092 0.000 1.050 161 K CA 1.274 57.471 56.287 -0.150 0.000 0.929 161 K CB -0.167 31.970 32.500 -0.607 0.000 0.714 161 K HN 0.437 nan 8.250 nan 0.000 0.443 162 I N 1.336 121.852 120.570 -0.090 0.000 2.208 162 I HA -0.234 3.941 4.170 0.008 0.000 0.245 162 I C 2.348 178.461 176.117 -0.007 0.000 1.097 162 I CA 1.531 62.804 61.300 -0.046 0.000 1.363 162 I CB -0.728 37.258 38.000 -0.023 0.000 1.051 162 I HN 0.265 nan 8.210 nan 0.000 0.413 163 A N 0.226 123.038 122.820 -0.013 0.000 1.930 163 A HA -0.135 4.190 4.320 0.008 0.000 0.217 163 A C 2.267 179.932 177.584 0.135 0.000 1.175 163 A CA 1.258 53.289 52.037 -0.009 0.000 0.627 163 A CB -0.619 18.288 19.000 -0.154 0.000 0.815 163 A HN 0.295 nan 8.150 nan 0.000 0.443 164 I N 0.584 121.226 120.570 0.121 0.000 2.202 164 I HA -0.188 3.987 4.170 0.008 0.000 0.242 164 I C 1.748 177.987 176.117 0.203 0.000 1.091 164 I CA 1.586 62.991 61.300 0.175 0.000 1.368 164 I CB -1.453 36.629 38.000 0.137 0.000 1.058 164 I HN 0.297 nan 8.210 nan 0.000 0.410 165 D N 0.253 120.741 120.400 0.147 0.000 2.144 165 D HA -0.175 4.470 4.640 0.008 0.000 0.199 165 D C 2.266 178.596 176.300 0.051 0.000 0.984 165 D CA 0.838 54.898 54.000 0.099 0.000 0.834 165 D CB -0.201 40.646 40.800 0.078 0.000 0.955 165 D HN 0.294 nan 8.370 nan 0.000 0.465 166 R N 0.217 120.739 120.500 0.036 0.000 2.062 166 R HA -0.059 4.286 4.340 0.008 0.000 0.231 166 R C 1.725 177.985 176.300 -0.066 0.000 1.136 166 R CA 1.651 57.743 56.100 -0.013 0.000 0.948 166 R CB -0.170 30.117 30.300 -0.022 0.000 0.845 166 R HN 0.189 nan 8.270 nan 0.000 0.430 167 G N -1.389 107.347 108.800 -0.107 0.000 3.377 167 G HA2 0.160 4.125 3.960 0.008 0.000 0.257 167 G HA3 0.160 4.125 3.960 0.008 0.000 0.257 167 G C -0.709 173.900 174.900 -0.486 0.000 1.038 167 G CA -0.303 44.587 45.100 -0.349 0.000 0.809 167 G HN 0.160 nan 8.290 nan 0.000 0.526 168 Y N -0.032 120.194 120.300 -0.124 0.000 2.425 168 Y HA 0.419 4.974 4.550 0.008 0.000 0.344 168 Y C -0.882 174.964 175.900 -0.090 0.000 0.969 168 Y CA -1.418 56.613 58.100 -0.115 0.000 1.052 168 Y CB 2.317 40.721 38.460 -0.093 0.000 1.215 168 Y HN -0.098 nan 8.280 nan 0.000 0.451 169 D N 3.970 124.412 120.400 0.070 0.000 2.557 169 D HA 0.166 4.810 4.640 0.008 0.000 0.236 169 D C 0.993 177.306 176.300 0.021 0.000 1.154 169 D CA 0.025 54.036 54.000 0.018 0.000 0.985 169 D CB 0.305 41.102 40.800 -0.006 0.000 1.010 169 D HN 0.452 nan 8.370 nan 0.000 0.516 170 I N 1.841 122.413 120.570 0.003 0.000 2.118 170 I HA -0.308 3.867 4.170 0.008 0.000 0.241 170 I C 2.398 178.486 176.117 -0.048 0.000 1.070 170 I CA 1.079 62.358 61.300 -0.035 0.000 1.327 170 I CB -1.526 36.417 38.000 -0.095 0.000 1.034 170 I HN 0.322 nan 8.210 nan 0.000 0.405 171 A N 0.156 122.940 122.820 -0.060 0.000 1.948 171 A HA -0.242 4.082 4.320 0.008 0.000 0.220 171 A C 2.274 179.821 177.584 -0.062 0.000 1.177 171 A CA 1.579 53.577 52.037 -0.064 0.000 0.636 171 A CB -0.493 18.470 19.000 -0.061 0.000 0.815 171 A HN 0.492 nan 8.150 nan 0.000 0.449 172 Q N -0.344 119.433 119.800 -0.039 0.000 1.994 172 Q HA -0.111 4.234 4.340 0.008 0.000 0.198 172 Q C 2.285 178.265 176.000 -0.034 0.000 0.976 172 Q CA 1.723 57.510 55.803 -0.028 0.000 0.828 172 Q CB -0.545 28.207 28.738 0.022 0.000 0.894 172 Q HN 0.932 nan 8.270 nan 0.000 0.432 173 I N -1.690 118.895 120.570 0.025 0.000 2.614 173 I HA -0.104 4.071 4.170 0.008 0.000 0.258 173 I C 2.018 178.131 176.117 -0.007 0.000 1.189 173 I CA 0.943 62.282 61.300 0.065 0.000 1.462 173 I CB -0.323 37.727 38.000 0.084 0.000 1.092 173 I HN -0.148 nan 8.210 nan 0.000 0.442 174 S N 1.851 117.522 115.700 -0.049 0.000 2.399 174 S HA -0.140 4.335 4.470 0.008 0.000 0.231 174 S C 2.039 176.579 174.600 -0.100 0.000 1.022 174 S CA 1.670 59.837 58.200 -0.056 0.000 0.983 174 S CB -0.415 62.752 63.200 -0.056 0.000 0.803 174 S HN 0.659 nan 8.310 nan 0.000 0.480 175 R N 0.303 120.669 120.500 -0.223 0.000 2.236 175 R HA 0.056 4.400 4.340 0.008 0.000 0.208 175 R C 1.125 177.227 176.300 -0.330 0.000 1.036 175 R CA 1.123 57.040 56.100 -0.306 0.000 1.001 175 R CB -0.476 29.584 30.300 -0.401 0.000 0.896 175 R HN 0.462 nan 8.270 nan 0.000 0.464 176 H N 0.451 119.523 119.070 0.003 0.000 2.654 176 H HA 0.303 4.864 4.556 0.008 0.000 0.264 176 H C 0.578 175.904 175.328 -0.004 0.000 0.954 176 H CA -0.111 55.937 56.048 -0.001 0.000 1.199 176 H CB 0.463 30.216 29.762 -0.015 0.000 1.446 176 H HN 0.041 nan 8.280 nan 0.000 0.516 177 L N 1.594 122.861 121.223 0.074 0.000 2.350 177 L HA 0.097 4.442 4.340 0.008 0.000 0.275 177 L C 1.180 178.069 176.870 0.031 0.000 1.099 177 L CA -0.352 54.503 54.840 0.025 0.000 0.808 177 L CB 1.273 43.326 42.059 -0.010 0.000 1.149 177 L HN -0.015 nan 8.230 nan 0.000 0.442 178 D N 1.904 122.315 120.400 0.018 0.000 2.183 178 D HA -0.002 4.643 4.640 0.008 0.000 0.203 178 D C -0.130 176.314 176.300 0.239 0.000 0.969 178 D CA 1.485 55.560 54.000 0.125 0.000 0.842 178 D CB 0.306 41.216 40.800 0.184 0.000 0.957 178 D HN 0.346 nan 8.370 nan 0.000 0.484 179 F N -1.260 118.713 119.950 0.039 0.000 2.693 179 F HA 0.534 5.066 4.527 0.008 0.000 0.309 179 F C -1.635 174.190 175.800 0.042 0.000 1.129 179 F CA -1.388 56.625 58.000 0.021 0.000 0.948 179 F CB 0.993 39.983 39.000 -0.017 0.000 1.315 179 F HN -0.383 nan 8.300 nan 0.000 0.447 180 I N 2.008 122.721 120.570 0.238 0.000 2.447 180 I HA 0.371 4.546 4.170 0.008 0.000 0.287 180 I C -0.771 175.476 176.117 0.216 0.000 1.023 180 I CA -0.783 60.599 61.300 0.137 0.000 1.083 180 I CB 2.150 40.186 38.000 0.061 0.000 1.245 180 I HN 0.613 nan 8.210 nan 0.000 0.434 181 S N 6.790 122.632 115.700 0.237 0.000 2.430 181 S HA 0.436 4.911 4.470 0.008 0.000 0.289 181 S C -0.144 174.537 174.600 0.135 0.000 1.143 181 S CA -0.511 57.842 58.200 0.254 0.000 1.067 181 S CB 0.687 64.116 63.200 0.383 0.000 0.964 181 S HN 0.391 nan 8.310 nan 0.000 0.485 182 L N 4.508 125.786 121.223 0.091 0.000 2.313 182 L HA 0.293 4.638 4.340 0.008 0.000 0.282 182 L C -0.161 176.661 176.870 -0.079 0.000 1.092 182 L CA -0.389 54.454 54.840 0.005 0.000 0.831 182 L CB 0.535 42.612 42.059 0.031 0.000 1.159 182 L HN 0.592 nan 8.230 nan 0.000 0.442 183 L N 4.630 125.726 121.223 -0.211 0.000 2.416 183 L HA 0.051 4.396 4.340 0.008 0.000 0.243 183 L C 0.909 177.319 176.870 -0.768 0.000 1.373 183 L CA -0.185 54.313 54.840 -0.569 0.000 1.227 183 L CB -0.620 41.163 42.059 -0.460 0.000 1.428 183 L HN 0.647 nan 8.230 nan 0.000 0.425 184 T N -2.359 111.891 114.554 -0.506 0.000 4.099 184 T HA 0.104 4.459 4.350 0.008 0.000 0.223 184 T C 0.320 174.885 174.700 -0.224 0.000 0.968 184 T CA -0.284 61.630 62.100 -0.310 0.000 0.966 184 T CB -0.694 68.234 68.868 0.099 0.000 1.328 184 T HN 0.549 nan 8.240 nan 0.000 0.783 185 Y N -2.548 117.582 120.300 -0.284 0.000 3.024 185 Y HA 0.459 5.014 4.550 0.008 0.000 0.283 185 Y C -0.232 175.697 175.900 0.048 0.000 1.040 185 Y CA -1.541 56.515 58.100 -0.073 0.000 1.283 185 Y CB -0.277 38.197 38.460 0.024 0.000 1.367 185 Y HN 0.260 nan 8.280 nan 0.000 0.589 186 D N 0.656 120.992 120.400 -0.107 0.000 2.891 186 D HA 0.236 4.881 4.640 0.008 0.000 0.312 186 D C 0.270 176.553 176.300 -0.029 0.000 1.354 186 D CA 0.026 54.060 54.000 0.058 0.000 0.838 186 D CB -0.106 40.683 40.800 -0.017 0.000 1.117 186 D HN 0.209 nan 8.370 nan 0.000 0.473 187 F N 0.028 120.079 119.950 0.168 0.000 2.325 187 F HA -0.026 4.506 4.527 0.008 0.000 0.299 187 F C 1.606 177.482 175.800 0.127 0.000 1.090 187 F CA 0.661 58.733 58.000 0.119 0.000 1.392 187 F CB -0.203 38.854 39.000 0.096 0.000 1.053 187 F HN 0.184 nan 8.300 nan 0.000 0.521 188 H N 0.569 119.775 119.070 0.226 0.000 2.914 188 H HA 0.264 4.825 4.556 0.008 0.000 0.264 188 H C 0.607 175.869 175.328 -0.108 0.000 1.433 188 H CA -0.457 55.620 56.048 0.049 0.000 1.342 188 H CB -0.096 29.752 29.762 0.143 0.000 1.582 188 H HN 0.184 nan 8.280 nan 0.000 0.525 189 G N 2.556 111.073 108.800 -0.471 0.000 2.134 189 G HA2 -0.094 3.871 3.960 0.008 0.000 0.253 189 G HA3 -0.094 3.871 3.960 0.008 0.000 0.253 189 G C 1.111 175.585 174.900 -0.709 0.000 0.960 189 G CA 0.246 44.947 45.100 -0.665 0.000 0.922 189 G HN 0.805 nan 8.290 nan 0.000 0.394 190 A N 4.167 126.856 122.820 -0.218 0.000 2.234 190 A HA -0.069 4.256 4.320 0.008 0.000 0.216 190 A C 1.926 179.510 177.584 0.000 0.000 1.167 190 A CA 1.536 53.535 52.037 -0.062 0.000 0.698 190 A CB -0.496 18.524 19.000 0.034 0.000 0.779 190 A HN 0.949 nan 8.150 nan 0.000 0.475 191 W N -0.473 120.821 121.300 -0.009 0.000 2.380 191 W HA 0.084 4.749 4.660 0.008 0.000 0.317 191 W C 0.983 177.486 176.519 -0.027 0.000 1.196 191 W CA 0.189 57.528 57.345 -0.010 0.000 1.307 191 W CB -0.804 28.647 29.460 -0.015 0.000 1.157 191 W HN 0.063 nan 8.180 nan 0.000 0.483 192 R N 1.816 122.360 120.500 0.074 0.000 2.541 192 R HA 0.071 4.416 4.340 0.008 0.000 0.263 192 R C 1.336 177.586 176.300 -0.083 0.000 1.112 192 R CA -0.124 56.010 56.100 0.057 0.000 1.170 192 R CB 0.561 30.941 30.300 0.132 0.000 1.167 192 R HN 0.255 nan 8.270 nan 0.000 0.582 193 Q N -0.985 118.790 119.800 -0.041 0.000 2.291 193 Q HA 0.095 4.440 4.340 0.008 0.000 0.211 193 Q C -0.323 175.581 176.000 -0.159 0.000 0.925 193 Q CA 0.009 55.768 55.803 -0.074 0.000 0.949 193 Q CB 0.017 28.738 28.738 -0.029 0.000 1.015 193 Q HN 0.497 nan 8.270 nan 0.000 0.477 194 T N -3.333 111.090 114.554 -0.219 0.000 2.942 194 T HA 0.589 4.944 4.350 0.008 0.000 0.289 194 T C -0.239 174.162 174.700 -0.497 0.000 1.044 194 T CA -0.920 61.008 62.100 -0.287 0.000 1.023 194 T CB 1.784 70.536 68.868 -0.193 0.000 1.123 194 T HN 0.018 nan 8.240 nan 0.000 0.512 195 V N 0.842 120.327 119.914 -0.715 0.000 2.607 195 V HA 0.751 4.876 4.120 0.008 0.000 0.289 195 V C 0.646 176.106 176.094 -1.057 0.000 1.053 195 V CA 0.602 62.159 62.300 -1.240 0.000 0.996 195 V CB 0.991 31.889 31.823 -1.543 0.000 0.995 195 V HN 1.345 nan 8.190 nan 0.000 0.476 196 G N 3.204 111.280 108.800 -1.207 0.000 2.601 196 G HA2 0.326 4.291 3.960 0.008 0.000 0.291 196 G HA3 0.326 4.291 3.960 0.008 0.000 0.291 196 G C -1.760 172.995 174.900 -0.242 0.000 1.456 196 G CA -0.630 43.891 45.100 -0.964 0.000 0.804 196 G HN 0.664 nan 8.290 nan 0.000 0.499 197 H N -0.088 118.985 119.070 0.006 0.000 2.502 197 H HA 0.249 4.810 4.556 0.009 0.000 0.327 197 H C 1.296 176.756 175.328 0.220 0.000 1.099 197 H CA 0.228 56.442 56.048 0.278 0.000 1.323 197 H CB 1.425 31.372 29.762 0.309 0.000 1.450 197 H HN 0.821 nan 8.280 nan 0.000 0.502 198 H N 0.952 120.196 119.070 0.291 0.000 2.548 198 H HA 0.087 4.648 4.556 0.008 0.000 0.268 198 H C 0.336 175.940 175.328 0.461 0.000 0.975 198 H CA 0.590 56.849 56.048 0.351 0.000 1.195 198 H CB 0.483 30.375 29.762 0.217 0.000 1.397 198 H HN 0.289 nan 8.280 nan 0.000 0.572 199 S N -0.288 115.432 115.700 0.034 0.000 2.694 199 S HA 0.312 4.787 4.470 0.008 0.000 0.232 199 S C -2.946 171.638 174.600 -0.026 0.000 1.017 199 S CA -1.269 56.967 58.200 0.060 0.000 1.139 199 S CB 0.547 63.635 63.200 -0.188 0.000 1.247 199 S HN 0.158 nan 8.310 nan 0.000 0.452 200 P HA 0.146 nan 4.420 nan 0.000 0.271 200 P C 0.802 177.942 177.300 -0.266 0.000 1.218 200 P CA -0.505 62.460 63.100 -0.226 0.000 0.780 200 P CB 1.208 32.796 31.700 -0.187 0.000 0.901 201 L N 2.908 123.915 121.223 -0.360 0.000 2.068 201 L HA 0.224 4.569 4.340 0.008 0.000 0.204 201 L C 0.431 176.819 176.870 -0.803 0.000 1.076 201 L CA 1.688 56.142 54.840 -0.644 0.000 0.753 201 L CB -0.684 40.900 42.059 -0.793 0.000 0.910 201 L HN 0.182 nan 8.230 nan 0.000 0.439 202 F N -0.572 119.252 119.950 -0.211 0.000 2.541 202 F HA 0.412 4.944 4.527 0.008 0.000 0.331 202 F C 1.672 177.370 175.800 -0.169 0.000 1.057 202 F CA -0.769 57.130 58.000 -0.169 0.000 0.975 202 F CB 0.873 39.803 39.000 -0.116 0.000 1.246 202 F HN -0.104 nan 8.300 nan 0.000 0.484 203 R N 1.286 121.846 120.500 0.099 0.000 2.112 203 R HA 0.097 4.442 4.340 0.008 0.000 0.242 203 R C 0.420 176.672 176.300 -0.080 0.000 1.137 203 R CA 1.034 57.112 56.100 -0.037 0.000 0.944 203 R CB -0.998 29.289 30.300 -0.023 0.000 0.857 203 R HN 0.984 nan 8.270 nan 0.000 0.435 204 G N 1.521 110.296 108.800 -0.043 0.000 2.830 204 G HA2 -0.157 3.808 3.960 0.008 0.000 0.298 204 G HA3 -0.157 3.808 3.960 0.008 0.000 0.298 204 G C -0.669 174.179 174.900 -0.087 0.000 1.031 204 G CA -0.107 44.944 45.100 -0.082 0.000 1.179 204 G HN 0.344 nan 8.290 nan 0.000 0.527 205 N N 0.024 118.685 118.700 -0.065 0.000 2.573 205 N HA -0.061 4.684 4.740 0.008 0.000 0.196 205 N C 1.553 177.024 175.510 -0.064 0.000 1.064 205 N CA 1.497 54.509 53.050 -0.063 0.000 0.922 205 N CB 0.129 38.584 38.487 -0.052 0.000 0.947 205 N HN 0.448 nan 8.380 nan 0.000 0.450 206 S N -0.008 115.647 115.700 -0.074 0.000 2.560 206 S HA 0.164 4.639 4.470 0.008 0.000 0.227 206 S C -0.624 173.920 174.600 -0.093 0.000 1.280 206 S CA -0.585 57.572 58.200 -0.072 0.000 1.260 206 S CB 0.232 63.398 63.200 -0.057 0.000 1.002 206 S HN 0.218 nan 8.310 nan 0.000 0.509 207 D N -0.450 119.890 120.400 -0.100 0.000 2.683 207 D HA 0.460 5.105 4.640 0.008 0.000 0.246 207 D C -0.045 176.185 176.300 -0.116 0.000 1.238 207 D CA -0.358 53.575 54.000 -0.112 0.000 0.759 207 D CB 1.659 42.376 40.800 -0.139 0.000 1.349 207 D HN 0.155 nan 8.370 nan 0.000 0.426 208 A N 1.515 124.264 122.820 -0.118 0.000 1.969 208 A HA 0.251 4.576 4.320 0.008 0.000 0.205 208 A C 1.132 178.608 177.584 -0.181 0.000 1.364 208 A CA 0.670 52.629 52.037 -0.129 0.000 0.756 208 A CB -0.106 18.833 19.000 -0.101 0.000 0.988 208 A HN 0.367 nan 8.150 nan 0.000 0.490 209 S N -0.063 115.534 115.700 -0.171 0.000 2.641 209 S HA 0.467 4.942 4.470 0.008 0.000 0.261 209 S C 0.801 175.234 174.600 -0.279 0.000 1.257 209 S CA 0.594 58.663 58.200 -0.219 0.000 0.983 209 S CB 0.015 63.136 63.200 -0.131 0.000 0.990 209 S HN 2.047 nan 8.310 nan 0.000 0.572 213 F N 1.049 120.656 119.950 -0.571 0.000 2.407 213 F HA 0.376 4.908 4.527 0.008 0.000 0.299 213 F C 0.803 176.349 175.800 -0.422 0.000 1.097 213 F CA 0.695 58.219 58.000 -0.792 0.000 1.422 213 F CB -0.102 38.520 39.000 -0.630 0.000 1.067 213 F HN -0.111 nan 8.300 nan 0.000 0.539 214 S N 1.572 117.128 115.700 -0.241 0.000 4.120 214 S HA 0.258 4.733 4.470 0.008 0.000 0.196 214 S C -0.287 173.662 174.600 -1.085 0.000 1.447 214 S CA -0.487 57.400 58.200 -0.521 0.000 0.939 214 S CB -1.386 61.744 63.200 -0.117 0.000 1.496 214 S HN 0.556 nan 8.310 nan 0.000 0.460 215 N N -1.421 116.505 118.700 -1.290 0.000 2.859 215 N HA 0.557 5.302 4.740 0.008 0.000 0.250 215 N C 0.432 175.588 175.510 -0.590 0.000 1.341 215 N CA -0.692 51.797 53.050 -0.934 0.000 0.881 215 N CB 0.459 38.700 38.487 -0.409 0.000 1.516 215 N HN -0.057 nan 8.380 nan 0.000 0.503 216 A N 0.511 123.165 122.820 -0.276 0.000 1.917 216 A HA -0.267 4.057 4.320 0.008 0.000 0.219 216 A C 1.667 179.192 177.584 -0.099 0.000 1.182 216 A CA 2.398 54.401 52.037 -0.058 0.000 0.633 216 A CB -1.285 17.619 19.000 -0.161 0.000 0.819 216 A HN 0.936 nan 8.150 nan 0.000 0.448 217 D N -2.215 118.028 120.400 -0.262 0.000 2.104 217 D HA -0.243 4.402 4.640 0.008 0.000 0.194 217 D C 1.762 178.131 176.300 0.115 0.000 0.994 217 D CA 1.778 55.737 54.000 -0.068 0.000 0.830 217 D CB -0.262 40.524 40.800 -0.023 0.000 0.959 217 D HN 0.544 nan 8.370 nan 0.000 0.452 218 Y N 0.559 120.865 120.300 0.010 0.000 2.145 218 Y HA -0.121 4.434 4.550 0.008 0.000 0.286 218 Y C 2.197 178.160 175.900 0.106 0.000 1.145 218 Y CA 1.849 59.986 58.100 0.062 0.000 1.148 218 Y CB -0.631 37.847 38.460 0.029 0.000 0.981 218 Y HN 0.067 nan 8.280 nan 0.000 0.507 219 A N -0.565 122.395 122.820 0.235 0.000 1.883 219 A HA -0.204 4.121 4.320 0.008 0.000 0.217 219 A C 2.329 179.995 177.584 0.136 0.000 1.186 219 A CA 2.276 54.456 52.037 0.238 0.000 0.624 219 A CB -1.396 17.806 19.000 0.337 0.000 0.822 219 A HN 0.344 nan 8.150 nan 0.000 0.444 220 V N -0.154 119.837 119.914 0.128 0.000 2.261 220 V HA -0.240 3.885 4.120 0.008 0.000 0.246 220 V C 2.810 178.939 176.094 0.057 0.000 1.047 220 V CA 2.396 64.766 62.300 0.117 0.000 1.015 220 V CB -0.988 30.960 31.823 0.209 0.000 0.642 220 V HN 0.576 nan 8.190 nan 0.000 0.446 221 S N -1.172 114.548 115.700 0.033 0.000 2.374 221 S HA -0.266 4.209 4.470 0.008 0.000 0.227 221 S C 1.887 176.454 174.600 -0.055 0.000 1.037 221 S CA 2.088 60.275 58.200 -0.023 0.000 1.024 221 S CB -0.515 62.652 63.200 -0.056 0.000 0.861 221 S HN 0.630 nan 8.310 nan 0.000 0.456 222 Y N 1.988 122.104 120.300 -0.306 0.000 2.145 222 Y HA -0.118 4.437 4.550 0.008 0.000 0.286 222 Y C 2.343 178.159 175.900 -0.139 0.000 1.145 222 Y CA 1.255 59.184 58.100 -0.284 0.000 1.148 222 Y CB -0.456 37.799 38.460 -0.341 0.000 0.981 222 Y HN 0.126 nan 8.280 nan 0.000 0.507 223 M N -0.470 119.095 119.600 -0.058 0.000 2.108 223 M HA -0.245 4.240 4.480 0.008 0.000 0.261 223 M C 2.297 178.522 176.300 -0.125 0.000 1.066 223 M CA 1.552 56.781 55.300 -0.119 0.000 1.107 223 M CB -1.370 31.206 32.600 -0.040 0.000 1.356 223 M HN 0.351 nan 8.290 nan 0.000 0.406 224 L N -0.847 120.329 121.223 -0.078 0.000 2.083 224 L HA -0.206 4.139 4.340 0.008 0.000 0.209 224 L C 2.730 179.543 176.870 -0.095 0.000 1.083 224 L CA 1.181 55.981 54.840 -0.066 0.000 0.752 224 L CB -0.678 41.360 42.059 -0.036 0.000 0.899 224 L HN 0.337 nan 8.230 nan 0.000 0.433 225 R N 0.203 120.627 120.500 -0.126 0.000 2.115 225 R HA -0.145 4.200 4.340 0.008 0.000 0.230 225 R C 1.988 178.171 176.300 -0.196 0.000 1.111 225 R CA 1.034 57.051 56.100 -0.138 0.000 0.976 225 R CB 0.037 30.263 30.300 -0.122 0.000 0.870 225 R HN 0.242 nan 8.270 nan 0.000 0.445 226 L N -0.153 120.893 121.223 -0.294 0.000 2.478 226 L HA 0.120 4.465 4.340 0.008 0.000 0.223 226 L C 1.470 178.240 176.870 -0.166 0.000 1.140 226 L CA 1.848 56.519 54.840 -0.283 0.000 0.842 226 L CB -0.296 41.532 42.059 -0.385 0.000 0.953 226 L HN 0.676 nan 8.230 nan 0.000 0.452 227 G N -1.527 107.196 108.800 -0.130 0.000 2.260 227 G HA2 -0.144 3.821 3.960 0.008 0.000 0.179 227 G HA3 -0.144 3.821 3.960 0.008 0.000 0.179 227 G C 0.530 175.385 174.900 -0.075 0.000 1.002 227 G CA -0.079 44.966 45.100 -0.090 0.000 0.677 227 G HN 0.530 nan 8.290 nan 0.000 0.486 228 A N 1.506 124.279 122.820 -0.079 0.000 2.451 228 A HA 0.656 4.981 4.320 0.008 0.000 0.266 228 A C -1.791 175.772 177.584 -0.035 0.000 1.119 228 A CA -0.664 51.341 52.037 -0.053 0.000 0.786 228 A CB 0.037 19.006 19.000 -0.051 0.000 1.061 228 A HN 0.152 nan 8.150 nan 0.000 0.503 229 P HA 0.261 nan 4.420 nan 0.000 0.271 229 P C 0.849 178.150 177.300 0.001 0.000 1.216 229 P CA 0.259 63.350 63.100 -0.014 0.000 0.776 229 P CB 1.137 32.831 31.700 -0.010 0.000 0.881 230 A N 3.854 126.675 122.820 0.001 0.000 1.940 230 A HA -0.235 4.090 4.320 0.008 0.000 0.219 230 A C 1.593 179.192 177.584 0.026 0.000 1.176 230 A CA 2.046 54.090 52.037 0.013 0.000 0.631 230 A CB -1.431 17.573 19.000 0.005 0.000 0.814 230 A HN 0.708 nan 8.150 nan 0.000 0.446 231 N N -0.668 118.042 118.700 0.017 0.000 2.571 231 N HA -0.060 4.685 4.740 0.008 0.000 0.189 231 N C 0.850 176.385 175.510 0.042 0.000 1.154 231 N CA 1.178 54.240 53.050 0.019 0.000 0.907 231 N CB -0.186 38.302 38.487 0.001 0.000 0.977 231 N HN 0.565 nan 8.380 nan 0.000 0.449 232 K N -0.599 119.834 120.400 0.056 0.000 2.402 232 K HA 0.277 4.602 4.320 0.008 0.000 0.203 232 K C -0.145 176.527 176.600 0.120 0.000 1.077 232 K CA -0.236 56.109 56.287 0.096 0.000 1.051 232 K CB 0.819 33.363 32.500 0.074 0.000 0.907 232 K HN 0.136 nan 8.250 nan 0.000 0.554 233 L N 2.242 123.517 121.223 0.086 0.000 2.305 233 L HA 0.250 4.595 4.340 0.008 0.000 0.281 233 L C -0.713 176.220 176.870 0.105 0.000 1.085 233 L CA -0.536 54.359 54.840 0.091 0.000 0.813 233 L CB 1.396 43.492 42.059 0.062 0.000 1.157 233 L HN -0.211 nan 8.230 nan 0.000 0.436 234 V N 5.481 125.474 119.914 0.131 0.000 2.487 234 V HA 0.320 4.445 4.120 0.008 0.000 0.298 234 V C 0.024 176.200 176.094 0.137 0.000 1.028 234 V CA -0.475 61.899 62.300 0.125 0.000 0.860 234 V CB 1.906 33.809 31.823 0.133 0.000 0.991 234 V HN 0.738 nan 8.190 nan 0.000 0.427 235 M N 3.900 123.577 119.600 0.128 0.000 2.120 235 M HA 0.536 5.021 4.480 0.008 0.000 0.354 235 M C 0.680 177.079 176.300 0.166 0.000 1.287 235 M CA -0.160 55.222 55.300 0.136 0.000 1.103 235 M CB 0.721 33.404 32.600 0.139 0.000 1.623 235 M HN 0.820 nan 8.290 nan 0.000 0.471 236 G N 6.154 115.063 108.800 0.183 0.000 2.378 236 G HA2 0.493 4.458 3.960 0.008 0.000 0.255 236 G HA3 0.493 4.458 3.960 0.008 0.000 0.255 236 G C -0.720 174.391 174.900 0.350 0.000 1.270 236 G CA -0.522 44.764 45.100 0.310 0.000 0.876 236 G HN 0.795 nan 8.290 nan 0.000 0.521 237 I N 4.575 125.350 120.570 0.343 0.000 2.447 237 I HA 0.283 4.458 4.170 0.008 0.000 0.287 237 I C -2.080 174.123 176.117 0.145 0.000 1.023 237 I CA -2.272 59.154 61.300 0.210 0.000 1.083 237 I CB 3.051 41.118 38.000 0.111 0.000 1.245 237 I HN 0.349 nan 8.210 nan 0.000 0.434 238 P HA 0.117 nan 4.420 nan 0.000 0.274 238 P C -0.012 177.219 177.300 -0.115 0.000 1.231 238 P CA -0.102 62.839 63.100 -0.265 0.000 0.790 238 P CB 1.781 33.100 31.700 -0.634 0.000 0.951 239 T N 0.942 115.507 114.554 0.017 0.000 3.084 239 T HA 0.310 4.665 4.350 0.008 0.000 0.270 239 T C -0.004 174.800 174.700 0.175 0.000 1.008 239 T CA -0.218 61.927 62.100 0.075 0.000 0.900 239 T CB -0.522 68.423 68.868 0.128 0.000 1.084 239 T HN 0.422 nan 8.240 nan 0.000 0.538 240 F N -0.739 119.251 119.950 0.068 0.000 2.639 240 F HA 0.914 5.446 4.527 0.008 0.000 0.339 240 F C 0.121 175.958 175.800 0.061 0.000 1.071 240 F CA -1.588 56.433 58.000 0.036 0.000 0.994 240 F CB 0.650 39.645 39.000 -0.008 0.000 1.341 240 F HN -0.109 nan 8.300 nan 0.000 0.498 241 G N 0.149 108.998 108.800 0.081 0.000 2.569 241 G HA2 0.647 4.612 3.960 0.008 0.000 0.300 241 G HA3 0.647 4.612 3.960 0.008 0.000 0.300 241 G C -1.686 173.132 174.900 -0.135 0.000 1.269 241 G CA -1.373 43.690 45.100 -0.062 0.000 0.959 241 G HN 0.674 nan 8.290 nan 0.000 0.478 242 R N 0.256 120.557 120.500 -0.332 0.000 2.387 242 R HA 0.526 4.871 4.340 0.008 0.000 0.314 242 R C -0.302 175.776 176.300 -0.369 0.000 0.958 242 R CA -0.462 55.420 56.100 -0.364 0.000 0.846 242 R CB 1.896 31.914 30.300 -0.470 0.000 1.147 242 R HN 0.679 nan 8.270 nan 0.000 0.447 243 S N 2.228 117.670 115.700 -0.429 0.000 2.593 243 S HA 0.732 5.207 4.470 0.008 0.000 0.297 243 S C -0.582 173.711 174.600 -0.512 0.000 1.112 243 S CA -0.625 57.374 58.200 -0.336 0.000 1.043 243 S CB 1.169 64.238 63.200 -0.218 0.000 1.054 243 S HN 0.353 nan 8.310 nan 0.000 0.516 244 F N -0.333 119.727 119.950 0.184 0.000 2.599 244 F HA 0.505 5.036 4.527 0.007 0.000 0.311 244 F C 0.238 176.132 175.800 0.157 0.000 1.076 244 F CA -0.721 57.373 58.000 0.157 0.000 0.937 244 F CB 2.385 41.475 39.000 0.151 0.000 1.282 244 F HN 0.511 nan 8.300 nan 0.000 0.460 245 T N 3.841 118.582 114.554 0.311 0.000 2.753 245 T HA 0.494 4.849 4.350 0.008 0.000 0.297 245 T C -0.036 174.771 174.700 0.179 0.000 0.981 245 T CA -0.511 61.717 62.100 0.213 0.000 0.956 245 T CB 0.126 69.082 68.868 0.146 0.000 0.936 245 T HN 0.288 nan 8.240 nan 0.000 0.463 246 L N 2.279 123.607 121.223 0.174 0.000 2.485 246 L HA 0.260 4.605 4.340 0.008 0.000 0.275 246 L C 1.505 178.415 176.870 0.066 0.000 1.207 246 L CA -0.356 54.543 54.840 0.099 0.000 0.855 246 L CB 0.333 42.468 42.059 0.125 0.000 1.114 246 L HN 0.731 nan 8.230 nan 0.000 0.485 247 A N 1.693 124.528 122.820 0.025 0.000 2.267 247 A HA 0.209 4.533 4.320 0.008 0.000 0.213 247 A C 0.793 178.389 177.584 0.021 0.000 1.192 247 A CA 0.707 52.757 52.037 0.022 0.000 0.851 247 A CB 0.004 19.006 19.000 0.003 0.000 0.881 247 A HN 0.752 nan 8.150 nan 0.000 0.494 248 S N -1.979 113.734 115.700 0.021 0.000 2.705 248 S HA 0.384 4.859 4.470 0.008 0.000 0.280 248 S C 0.619 175.244 174.600 0.042 0.000 1.174 248 S CA 0.401 58.616 58.200 0.024 0.000 0.823 248 S CB 0.747 63.952 63.200 0.007 0.000 1.162 248 S HN 0.649 nan 8.310 nan 0.000 0.487 249 S N -0.465 115.262 115.700 0.044 0.000 2.607 249 S HA 0.128 4.603 4.470 0.008 0.000 0.224 249 S C 0.529 175.169 174.600 0.068 0.000 0.969 249 S CA 0.036 58.273 58.200 0.062 0.000 0.927 249 S CB -0.615 62.617 63.200 0.054 0.000 0.772 249 S HN 0.733 nan 8.310 nan 0.000 0.533 250 K N 1.350 121.776 120.400 0.043 0.000 2.379 250 K HA 0.159 4.484 4.320 0.008 0.000 0.284 250 K C 0.522 177.154 176.600 0.054 0.000 1.044 250 K CA 0.233 56.541 56.287 0.035 0.000 0.974 250 K CB 0.594 33.091 32.500 -0.004 0.000 0.962 250 K HN 0.107 nan 8.250 nan 0.000 0.474 251 T N 2.419 117.037 114.554 0.107 0.000 3.040 251 T HA 0.034 4.389 4.350 0.008 0.000 0.266 251 T C -0.070 174.770 174.700 0.232 0.000 1.005 251 T CA -0.155 62.081 62.100 0.226 0.000 0.906 251 T CB 0.088 69.165 68.868 0.350 0.000 1.082 251 T HN 0.789 nan 8.240 nan 0.000 0.531 252 D N 1.080 121.535 120.400 0.092 0.000 2.511 252 D HA 0.274 4.919 4.640 0.008 0.000 0.276 252 D C 0.115 176.392 176.300 -0.038 0.000 1.220 252 D CA -0.527 53.522 54.000 0.081 0.000 1.077 252 D CB 0.589 41.430 40.800 0.069 0.000 1.126 252 D HN 0.049 nan 8.370 nan 0.000 0.583 253 V N -0.571 119.352 119.914 0.016 0.000 2.681 253 V HA 0.265 4.390 4.120 0.008 0.000 0.306 253 V C 1.772 177.777 176.094 -0.148 0.000 1.077 253 V CA 0.849 63.102 62.300 -0.079 0.000 1.224 253 V CB -0.496 31.299 31.823 -0.047 0.000 0.879 253 V HN 1.069 nan 8.190 nan 0.000 0.494 254 G N 2.525 111.188 108.800 -0.228 0.000 2.184 254 G HA2 -0.113 3.852 3.960 0.008 0.000 0.264 254 G HA3 -0.113 3.852 3.960 0.008 0.000 0.264 254 G C 0.505 175.280 174.900 -0.209 0.000 0.975 254 G CA 0.238 45.218 45.100 -0.199 0.000 0.642 254 G HN 1.919 nan 8.290 nan 0.000 0.536 255 A N 0.829 123.496 122.820 -0.254 0.000 2.561 255 A HA 0.530 4.855 4.320 0.008 0.000 0.234 255 A C -1.270 176.165 177.584 -0.248 0.000 1.055 255 A CA 0.104 52.005 52.037 -0.226 0.000 0.756 255 A CB 0.068 18.919 19.000 -0.248 0.000 0.986 255 A HN 0.252 nan 8.150 nan 0.000 0.505 256 P HA 0.255 nan 4.420 nan 0.000 0.268 256 P C -0.645 176.569 177.300 -0.145 0.000 1.205 256 P CA 0.109 63.130 63.100 -0.132 0.000 0.771 256 P CB 0.461 32.119 31.700 -0.072 0.000 0.858 257 I N 1.801 122.291 120.570 -0.134 0.000 2.569 257 I HA 0.154 4.329 4.170 0.008 0.000 0.296 257 I C 1.230 177.340 176.117 -0.011 0.000 1.028 257 I CA -0.353 60.890 61.300 -0.094 0.000 1.082 257 I CB 1.736 39.625 38.000 -0.185 0.000 1.264 257 I HN 0.363 nan 8.210 nan 0.000 0.429 258 S N 2.721 118.444 115.700 0.039 0.000 2.502 258 S HA 0.518 4.993 4.470 0.008 0.000 0.215 258 S C 0.633 175.278 174.600 0.076 0.000 1.009 258 S CA 0.376 58.606 58.200 0.051 0.000 0.908 258 S CB 0.758 63.990 63.200 0.053 0.000 0.801 258 S HN 1.041 nan 8.310 nan 0.000 0.505 259 G N 0.718 109.590 108.800 0.119 0.000 2.333 259 G HA2 0.417 4.382 3.960 0.008 0.000 0.288 259 G HA3 0.417 4.382 3.960 0.008 0.000 0.288 259 G C -3.595 171.425 174.900 0.200 0.000 1.286 259 G CA -0.834 44.350 45.100 0.140 0.000 0.865 259 G HN 0.115 nan 8.290 nan 0.000 0.506 260 P HA 0.420 nan 4.420 nan 0.000 0.272 260 P C 0.668 177.995 177.300 0.046 0.000 1.230 260 P CA 0.434 63.563 63.100 0.047 0.000 0.788 260 P CB 0.700 32.398 31.700 -0.004 0.000 0.949 261 G N 1.403 110.191 108.800 -0.020 0.000 2.569 261 G HA2 0.407 4.372 3.960 0.008 0.000 0.249 261 G HA3 0.407 4.372 3.960 0.008 0.000 0.249 261 G C 0.152 175.058 174.900 0.009 0.000 1.216 261 G CA -0.736 44.376 45.100 0.021 0.000 0.845 261 G HN 0.640 nan 8.290 nan 0.000 0.568 262 I N -0.460 120.133 120.570 0.039 0.000 2.892 262 I HA 0.283 4.458 4.170 0.008 0.000 0.287 262 I C -2.145 173.979 176.117 0.011 0.000 1.205 262 I CA -1.515 59.805 61.300 0.033 0.000 1.409 262 I CB 0.152 38.184 38.000 0.054 0.000 1.367 262 I HN 0.170 nan 8.210 nan 0.000 0.597 263 P HA 0.123 nan 4.420 nan 0.000 0.269 263 P C 0.007 177.310 177.300 0.005 0.000 1.211 263 P CA -0.065 63.036 63.100 0.001 0.000 0.781 263 P CB 0.335 32.040 31.700 0.009 0.000 0.877 264 G N 0.532 109.333 108.800 0.003 0.000 2.504 264 G HA2 0.135 4.100 3.960 0.008 0.000 0.288 264 G HA3 0.135 4.100 3.960 0.008 0.000 0.288 264 G C 0.730 175.635 174.900 0.009 0.000 1.182 264 G CA -0.508 44.602 45.100 0.017 0.000 0.894 264 G HN 0.419 nan 8.290 nan 0.000 0.521 265 R N 0.211 120.691 120.500 -0.034 0.000 2.120 265 R HA -0.040 4.304 4.340 0.008 0.000 0.234 265 R C 1.496 177.610 176.300 -0.311 0.000 1.123 265 R CA 1.456 57.417 56.100 -0.232 0.000 0.975 265 R CB -0.118 29.921 30.300 -0.436 0.000 0.866 265 R HN 0.614 nan 8.270 nan 0.000 0.446 266 F N -2.153 117.871 119.950 0.124 0.000 2.559 266 F HA 0.138 4.671 4.527 0.010 0.000 0.286 266 F C 2.384 178.269 175.800 0.141 0.000 1.108 266 F CA 0.359 58.458 58.000 0.166 0.000 1.436 266 F CB -0.245 38.918 39.000 0.271 0.000 1.130 266 F HN -0.139 nan 8.300 nan 0.000 0.584 267 T N -0.453 114.260 114.554 0.266 0.000 2.942 267 T HA -0.064 4.291 4.350 0.008 0.000 0.265 267 T C 0.677 175.448 174.700 0.119 0.000 1.062 267 T CA 0.490 62.688 62.100 0.163 0.000 1.139 267 T CB -0.285 68.617 68.868 0.057 0.000 0.883 267 T HN 0.072 nan 8.240 nan 0.000 0.468 268 K N 1.818 122.268 120.400 0.083 0.000 3.311 268 K HA -0.192 4.133 4.320 0.008 0.000 0.270 268 K C -0.241 176.383 176.600 0.039 0.000 0.927 268 K CA 0.434 56.754 56.287 0.054 0.000 0.706 268 K CB -1.100 31.441 32.500 0.067 0.000 1.418 268 K HN 0.509 nan 8.250 nan 0.000 0.459 269 E N 1.255 121.466 120.200 0.018 0.000 2.317 269 E HA 0.132 4.487 4.350 0.008 0.000 0.270 269 E C -1.072 175.512 176.600 -0.026 0.000 0.899 269 E CA -0.712 55.686 56.400 -0.003 0.000 0.814 269 E CB 1.020 30.715 29.700 -0.008 0.000 1.296 269 E HN 0.092 nan 8.360 nan 0.000 0.404 270 K N 1.396 121.784 120.400 -0.020 0.000 2.530 270 K HA 0.105 4.430 4.320 0.008 0.000 0.280 270 K C 0.952 177.513 176.600 -0.064 0.000 1.004 270 K CA 1.545 57.814 56.287 -0.029 0.000 1.071 270 K CB 0.408 32.903 32.500 -0.009 0.000 0.876 270 K HN 0.852 nan 8.250 nan 0.000 0.487 271 G N 1.886 110.626 108.800 -0.100 0.000 2.284 271 G HA2 -0.262 3.703 3.960 0.008 0.000 0.230 271 G HA3 -0.262 3.703 3.960 0.008 0.000 0.230 271 G C -0.057 174.728 174.900 -0.191 0.000 1.021 271 G CA 0.249 45.246 45.100 -0.172 0.000 0.619 271 G HN 0.657 nan 8.290 nan 0.000 0.510 272 I N -1.499 118.990 120.570 -0.134 0.000 2.934 272 I HA 0.897 5.072 4.170 0.008 0.000 0.306 272 I C -0.618 175.447 176.117 -0.088 0.000 1.110 272 I CA -1.739 59.501 61.300 -0.100 0.000 1.019 272 I CB 2.004 39.935 38.000 -0.115 0.000 1.227 272 I HN 0.079 nan 8.210 nan 0.000 0.434 273 L N 3.520 124.703 121.223 -0.068 0.000 2.422 273 L HA 0.859 5.204 4.340 0.008 0.000 0.264 273 L C 0.041 176.848 176.870 -0.104 0.000 0.984 273 L CA -1.076 53.691 54.840 -0.122 0.000 0.819 273 L CB 2.018 43.953 42.059 -0.206 0.000 1.330 273 L HN 0.991 nan 8.230 nan 0.000 0.410 274 A N 0.811 123.472 122.820 -0.265 0.000 2.332 274 A HA 0.147 4.472 4.320 0.008 0.000 0.258 274 A C 0.358 177.747 177.584 -0.325 0.000 1.087 274 A CA 0.113 51.930 52.037 -0.367 0.000 0.802 274 A CB 0.112 18.525 19.000 -0.978 0.000 1.042 274 A HN 0.766 nan 8.150 nan 0.000 0.489 275 Y N 1.262 121.417 120.300 -0.242 0.000 2.224 275 Y HA -0.301 4.255 4.550 0.009 0.000 0.289 275 Y C 1.995 177.795 175.900 -0.167 0.000 1.146 275 Y CA 2.707 60.728 58.100 -0.132 0.000 1.182 275 Y CB -0.664 37.799 38.460 0.005 0.000 0.983 275 Y HN 0.816 nan 8.280 nan 0.000 0.524 276 Y N -1.008 119.131 120.300 -0.268 0.000 2.352 276 Y HA -0.032 4.523 4.550 0.008 0.000 0.292 276 Y C 1.857 177.477 175.900 -0.467 0.000 1.136 276 Y CA 1.195 58.992 58.100 -0.506 0.000 1.227 276 Y CB -1.175 36.793 38.460 -0.820 0.000 0.991 276 Y HN 0.156 nan 8.280 nan 0.000 0.545 277 E N 0.791 120.668 120.200 -0.538 0.000 2.112 277 E HA -0.053 4.302 4.350 0.008 0.000 0.190 277 E C 2.080 178.587 176.600 -0.155 0.000 0.979 277 E CA 1.110 57.383 56.400 -0.212 0.000 0.814 277 E CB -0.158 29.405 29.700 -0.228 0.000 0.762 277 E HN 0.549 nan 8.360 nan 0.000 0.460 278 I N 0.725 121.113 120.570 -0.303 0.000 2.361 278 I HA -0.298 3.877 4.170 0.008 0.000 0.251 278 I C 2.216 178.143 176.117 -0.316 0.000 1.133 278 I CA 0.545 61.641 61.300 -0.339 0.000 1.413 278 I CB -0.194 37.536 38.000 -0.450 0.000 1.073 278 I HN 0.250 nan 8.210 nan 0.000 0.424 279 c N 0.342 118.695 118.600 -0.412 0.000 2.422 279 c HA -0.182 4.393 4.570 0.008 0.000 0.279 279 c C 2.505 176.475 174.090 -0.201 0.000 1.305 279 c CA 1.204 57.326 56.329 -0.344 0.000 1.757 279 c CB -0.970 41.353 42.510 -0.313 0.000 1.962 279 c HN 0.549 nan 8.230 nan 0.000 0.499 280 D N -0.290 120.104 120.400 -0.008 0.000 2.103 280 D HA -0.126 4.519 4.640 0.008 0.000 0.199 280 D C 1.836 178.189 176.300 0.088 0.000 0.978 280 D CA 0.820 54.912 54.000 0.153 0.000 0.829 280 D CB -0.345 40.614 40.800 0.266 0.000 0.981 280 D HN 0.459 nan 8.370 nan 0.000 0.464 281 F N 0.309 120.200 119.950 -0.097 0.000 2.202 281 F HA -0.150 4.382 4.527 0.008 0.000 0.301 281 F C 1.723 177.425 175.800 -0.163 0.000 1.082 281 F CA 0.767 58.700 58.000 -0.112 0.000 1.313 281 F CB -0.044 38.862 39.000 -0.155 0.000 1.024 281 F HN 0.003 nan 8.300 nan 0.000 0.495 282 L N 0.340 121.499 121.223 -0.106 0.000 2.191 282 L HA -0.183 4.162 4.340 0.008 0.000 0.212 282 L C 0.806 177.500 176.870 -0.293 0.000 1.103 282 L CA 1.138 55.842 54.840 -0.226 0.000 0.769 282 L CB -1.434 40.458 42.059 -0.279 0.000 0.908 282 L HN 0.083 nan 8.230 nan 0.000 0.438 283 H N 0.167 119.157 119.070 -0.132 0.000 3.082 283 H HA 0.309 4.870 4.556 0.008 0.000 0.275 283 H C 1.425 176.649 175.328 -0.174 0.000 1.032 283 H CA 0.727 56.703 56.048 -0.120 0.000 1.477 283 H CB -0.080 29.634 29.762 -0.080 0.000 1.520 283 H HN 0.308 nan 8.280 nan 0.000 0.521 284 G N 2.138 110.910 108.800 -0.047 0.000 2.157 284 G HA2 -0.189 3.776 3.960 0.008 0.000 0.239 284 G HA3 -0.189 3.776 3.960 0.008 0.000 0.239 284 G C 0.381 175.179 174.900 -0.170 0.000 0.982 284 G CA 0.048 45.089 45.100 -0.098 0.000 0.650 284 G HN 0.904 nan 8.290 nan 0.000 0.527 285 A N -0.547 122.145 122.820 -0.214 0.000 2.281 285 A HA 0.886 5.211 4.320 0.008 0.000 0.329 285 A C 0.281 177.776 177.584 -0.149 0.000 1.122 285 A CA 0.378 52.280 52.037 -0.225 0.000 0.850 285 A CB 1.123 19.939 19.000 -0.307 0.000 1.207 285 A HN 0.664 nan 8.150 nan 0.000 0.495 286 T N 1.820 116.295 114.554 -0.132 0.000 2.749 286 T HA 0.532 4.887 4.350 0.008 0.000 0.287 286 T C 0.149 174.614 174.700 -0.392 0.000 0.970 286 T CA -0.033 61.932 62.100 -0.225 0.000 0.980 286 T CB 0.648 69.428 68.868 -0.147 0.000 0.924 286 T HN 0.855 nan 8.240 nan 0.000 0.456 287 T N 1.783 116.062 114.554 -0.458 0.000 2.795 287 T HA 0.578 4.933 4.350 0.008 0.000 0.282 287 T C -0.594 173.657 174.700 -0.749 0.000 0.980 287 T CA -0.866 60.956 62.100 -0.463 0.000 1.012 287 T CB 0.877 69.626 68.868 -0.199 0.000 0.936 287 T HN 0.555 nan 8.240 nan 0.000 0.457 288 H N 1.525 120.245 119.070 -0.584 0.000 2.907 288 H HA 0.703 5.263 4.556 0.008 0.000 0.361 288 H C -0.522 174.411 175.328 -0.658 0.000 1.194 288 H CA -0.987 54.636 56.048 -0.709 0.000 1.152 288 H CB 2.288 31.318 29.762 -1.219 0.000 1.867 288 H HN 0.652 nan 8.280 nan 0.000 0.561 289 R N 1.069 121.415 120.500 -0.257 0.000 2.522 289 R HA 0.238 4.583 4.340 0.008 0.000 0.283 289 R C -1.517 174.778 176.300 -0.007 0.000 1.074 289 R CA -0.648 55.353 56.100 -0.164 0.000 0.925 289 R CB 1.107 31.351 30.300 -0.094 0.000 1.205 289 R HN 0.224 nan 8.270 nan 0.000 0.436 290 F N 5.184 125.248 119.950 0.190 0.000 2.494 290 F HA 0.142 4.674 4.527 0.008 0.000 0.369 290 F C 1.828 177.664 175.800 0.061 0.000 1.098 290 F CA -0.423 57.661 58.000 0.139 0.000 1.154 290 F CB 0.823 39.884 39.000 0.102 0.000 1.103 290 F HN 0.579 nan 8.300 nan 0.000 0.549 291 R N 0.693 121.332 120.500 0.232 0.000 2.073 291 R HA -0.143 4.202 4.340 0.008 0.000 0.234 291 R C 1.095 177.465 176.300 0.116 0.000 1.134 291 R CA 1.874 58.053 56.100 0.132 0.000 0.952 291 R CB -0.411 29.945 30.300 0.093 0.000 0.850 291 R HN 0.348 nan 8.270 nan 0.000 0.433 292 D N 0.797 121.263 120.400 0.110 0.000 2.097 292 D HA -0.140 4.505 4.640 0.008 0.000 0.195 292 D C 2.130 178.501 176.300 0.119 0.000 0.989 292 D CA 1.520 55.558 54.000 0.063 0.000 0.827 292 D CB -0.223 40.586 40.800 0.014 0.000 0.966 292 D HN 0.486 nan 8.370 nan 0.000 0.456 293 Q N -0.196 119.667 119.800 0.105 0.000 2.245 293 Q HA 0.017 4.362 4.340 0.008 0.000 0.201 293 Q C 0.133 176.169 176.000 0.060 0.000 0.955 293 Q CA 0.281 56.122 55.803 0.063 0.000 0.870 293 Q CB 0.195 28.903 28.738 -0.050 0.000 0.945 293 Q HN 0.284 nan 8.270 nan 0.000 0.461 294 Q N -0.740 119.124 119.800 0.106 0.000 2.502 294 Q HA -0.128 4.217 4.340 0.008 0.000 0.273 294 Q C -1.007 174.958 176.000 -0.059 0.000 1.127 294 Q CA 0.527 56.360 55.803 0.050 0.000 0.952 294 Q CB -2.252 26.537 28.738 0.084 0.000 1.333 294 Q HN 0.308 nan 8.270 nan 0.000 0.494 295 V N -3.529 116.337 119.914 -0.079 0.000 2.962 295 V HA 0.879 5.004 4.120 0.008 0.000 0.313 295 V C -2.507 173.496 176.094 -0.151 0.000 1.099 295 V CA -2.189 59.960 62.300 -0.252 0.000 0.971 295 V CB 2.295 33.663 31.823 -0.759 0.000 1.028 295 V HN -0.068 nan 8.190 nan 0.000 0.430 296 P HA 0.622 nan 4.420 nan 0.000 0.283 296 P C -1.921 175.271 177.300 -0.180 0.000 1.278 296 P CA -0.345 62.565 63.100 -0.317 0.000 0.834 296 P CB 1.681 33.044 31.700 -0.562 0.000 1.150 297 Y N -2.756 117.373 120.300 -0.284 0.000 2.656 297 Y HA 0.816 5.370 4.550 0.007 0.000 0.334 297 Y C -1.964 173.880 175.900 -0.094 0.000 1.179 297 Y CA -1.498 56.441 58.100 -0.268 0.000 1.050 297 Y CB 0.595 38.624 38.460 -0.717 0.000 1.308 297 Y HN 0.670 nan 8.280 nan 0.000 0.456 298 A N 0.957 123.720 122.820 -0.095 0.000 2.556 298 A HA 0.937 5.262 4.320 0.008 0.000 0.294 298 A C -1.156 176.446 177.584 0.030 0.000 1.091 298 A CA -0.428 51.581 52.037 -0.047 0.000 0.704 298 A CB 1.566 20.622 19.000 0.093 0.000 1.300 298 A HN 1.189 nan 8.150 nan 0.000 0.406 299 T N -0.136 114.513 114.554 0.158 0.000 2.903 299 T HA 0.796 5.151 4.350 0.008 0.000 0.299 299 T C -0.866 173.939 174.700 0.174 0.000 1.093 299 T CA -0.849 61.417 62.100 0.277 0.000 1.002 299 T CB 1.944 71.026 68.868 0.357 0.000 1.127 299 T HN 0.772 nan 8.240 nan 0.000 0.488 300 K N 0.683 121.193 120.400 0.184 0.000 2.587 300 K HA 0.476 4.801 4.320 0.008 0.000 0.256 300 K C 0.653 177.306 176.600 0.087 0.000 0.974 300 K CA 0.244 56.526 56.287 -0.008 0.000 0.855 300 K CB 1.177 33.453 32.500 -0.374 0.000 1.292 300 K HN 1.152 nan 8.250 nan 0.000 0.444 301 G N 3.909 112.749 108.800 0.067 0.000 2.629 301 G HA2 -0.405 3.560 3.960 0.008 0.000 0.313 301 G HA3 -0.405 3.560 3.960 0.008 0.000 0.313 301 G C 0.088 175.070 174.900 0.137 0.000 1.217 301 G CA 0.781 45.933 45.100 0.087 0.000 0.994 301 G HN 0.856 nan 8.290 nan 0.000 0.549 302 N N 0.932 119.721 118.700 0.148 0.000 2.273 302 N HA 0.219 4.964 4.740 0.008 0.000 0.231 302 N C 0.058 175.707 175.510 0.230 0.000 1.134 302 N CA 0.261 53.413 53.050 0.170 0.000 0.856 302 N CB 0.617 39.180 38.487 0.127 0.000 1.068 302 N HN 0.553 nan 8.380 nan 0.000 0.510 303 Q N 0.388 120.358 119.800 0.284 0.000 2.307 303 Q HA 0.266 4.611 4.340 0.008 0.000 0.262 303 Q C -1.474 174.801 176.000 0.458 0.000 0.961 303 Q CA -0.242 55.772 55.803 0.351 0.000 0.882 303 Q CB 1.809 30.784 28.738 0.396 0.000 1.264 303 Q HN 0.439 nan 8.270 nan 0.000 0.446 304 W N 3.328 124.771 121.300 0.238 0.000 2.600 304 W HA 0.558 5.222 4.660 0.007 0.000 0.325 304 W C -1.280 175.353 176.519 0.190 0.000 1.034 304 W CA -0.552 56.958 57.345 0.273 0.000 1.226 304 W CB 1.220 30.853 29.460 0.288 0.000 1.379 304 W HN 0.273 nan 8.180 nan 0.000 0.466 305 V N 5.465 125.252 119.914 -0.211 0.000 2.487 305 V HA 0.732 4.857 4.120 0.008 0.000 0.298 305 V C -0.107 175.788 176.094 -0.333 0.000 1.028 305 V CA -1.074 61.063 62.300 -0.272 0.000 0.860 305 V CB 1.126 32.635 31.823 -0.523 0.000 0.991 305 V HN 0.672 nan 8.190 nan 0.000 0.427 306 A N 5.414 128.142 122.820 -0.152 0.000 2.258 306 A HA 0.891 5.216 4.320 0.008 0.000 0.316 306 A C -0.810 176.778 177.584 0.007 0.000 1.279 306 A CA -0.351 51.559 52.037 -0.211 0.000 0.876 306 A CB 0.394 19.273 19.000 -0.200 0.000 1.170 306 A HN 1.143 nan 8.150 nan 0.000 0.520 307 Y N -0.338 119.945 120.300 -0.027 0.000 2.889 307 Y HA 0.824 5.379 4.550 0.009 0.000 0.317 307 Y C -1.256 174.769 175.900 0.208 0.000 1.414 307 Y CA -1.942 56.218 58.100 0.101 0.000 1.091 307 Y CB 0.565 39.051 38.460 0.043 0.000 1.358 307 Y HN 0.441 nan 8.280 nan 0.000 0.487 308 D N 0.603 121.057 120.400 0.090 0.000 2.649 308 D HA 0.382 5.027 4.640 0.008 0.000 0.249 308 D C -1.476 174.813 176.300 -0.017 0.000 1.112 308 D CA -0.442 53.512 54.000 -0.077 0.000 0.850 308 D CB 1.630 42.390 40.800 -0.066 0.000 1.399 308 D HN 0.640 nan 8.370 nan 0.000 0.503 309 D N 0.184 120.535 120.400 -0.082 0.000 2.616 309 D HA 0.158 4.803 4.640 0.008 0.000 0.260 309 D C 0.869 177.131 176.300 -0.063 0.000 1.158 309 D CA -0.535 53.480 54.000 0.024 0.000 1.085 309 D CB 0.526 41.431 40.800 0.176 0.000 1.222 309 D HN 0.213 nan 8.370 nan 0.000 0.626 310 Q N -0.683 119.109 119.800 -0.015 0.000 2.135 310 Q HA -0.218 4.127 4.340 0.008 0.000 0.204 310 Q C 1.697 177.687 176.000 -0.017 0.000 0.981 310 Q CA 1.827 57.618 55.803 -0.020 0.000 0.856 310 Q CB -0.084 28.670 28.738 0.026 0.000 0.902 310 Q HN 0.707 nan 8.270 nan 0.000 0.425 311 E N 0.721 120.915 120.200 -0.011 0.000 2.028 311 E HA -0.181 4.174 4.350 0.008 0.000 0.191 311 E C 2.102 178.681 176.600 -0.035 0.000 0.988 311 E CA 1.577 57.968 56.400 -0.016 0.000 0.799 311 E CB -0.030 29.663 29.700 -0.011 0.000 0.755 311 E HN 0.305 nan 8.360 nan 0.000 0.447 312 S N -0.117 115.544 115.700 -0.065 0.000 2.382 312 S HA -0.130 4.345 4.470 0.008 0.000 0.228 312 S C 2.150 176.705 174.600 -0.076 0.000 1.027 312 S CA 1.190 59.337 58.200 -0.087 0.000 0.991 312 S CB -0.511 62.605 63.200 -0.140 0.000 0.823 312 S HN 0.184 nan 8.310 nan 0.000 0.469 313 V N 2.026 121.899 119.914 -0.069 0.000 2.427 313 V HA -0.094 4.031 4.120 0.008 0.000 0.248 313 V C 2.651 178.726 176.094 -0.032 0.000 1.051 313 V CA 1.897 64.164 62.300 -0.054 0.000 1.048 313 V CB -0.546 31.237 31.823 -0.067 0.000 0.666 313 V HN 0.521 nan 8.190 nan 0.000 0.456 314 K N -0.115 120.270 120.400 -0.025 0.000 2.103 314 K HA -0.145 4.180 4.320 0.008 0.000 0.204 314 K C 2.096 178.694 176.600 -0.004 0.000 1.052 314 K CA 1.335 57.614 56.287 -0.013 0.000 0.945 314 K CB -0.303 32.194 32.500 -0.005 0.000 0.722 314 K HN 0.487 nan 8.250 nan 0.000 0.443 315 N N 1.515 120.212 118.700 -0.004 0.000 2.120 315 N HA -0.177 4.568 4.740 0.008 0.000 0.188 315 N C 1.439 176.961 175.510 0.020 0.000 1.024 315 N CA 1.277 54.336 53.050 0.016 0.000 0.852 315 N CB 0.160 38.650 38.487 0.005 0.000 1.003 315 N HN 0.126 nan 8.380 nan 0.000 0.424 316 K N 0.356 120.744 120.400 -0.021 0.000 2.148 316 K HA -0.017 4.308 4.320 0.008 0.000 0.204 316 K C 2.085 178.718 176.600 0.055 0.000 1.050 316 K CA 1.047 57.323 56.287 -0.018 0.000 0.942 316 K CB -0.065 32.403 32.500 -0.054 0.000 0.724 316 K HN 0.202 nan 8.250 nan 0.000 0.446 317 A N 1.534 124.363 122.820 0.014 0.000 1.930 317 A HA -0.144 4.181 4.320 0.008 0.000 0.217 317 A C 1.993 179.554 177.584 -0.038 0.000 1.175 317 A CA 1.128 53.153 52.037 -0.021 0.000 0.627 317 A CB -0.273 18.699 19.000 -0.046 0.000 0.815 317 A HN 0.188 nan 8.150 nan 0.000 0.443 318 R N -2.110 118.391 120.500 0.002 0.000 2.075 318 R HA -0.118 4.227 4.340 0.008 0.000 0.232 318 R C 2.162 178.482 176.300 0.033 0.000 1.126 318 R CA 1.528 57.629 56.100 0.002 0.000 0.963 318 R CB -0.592 29.729 30.300 0.034 0.000 0.858 318 R HN 0.684 nan 8.270 nan 0.000 0.435 319 Y N 2.186 122.471 120.300 -0.025 0.000 2.081 319 Y HA -0.267 4.288 4.550 0.009 0.000 0.280 319 Y C 2.157 178.049 175.900 -0.013 0.000 1.163 319 Y CA 1.763 59.859 58.100 -0.006 0.000 1.135 319 Y CB -0.414 38.012 38.460 -0.058 0.000 0.970 319 Y HN 0.042 nan 8.280 nan 0.000 0.498 320 L N 0.303 121.550 121.223 0.039 0.000 2.079 320 L HA -0.264 4.081 4.340 0.008 0.000 0.210 320 L C 2.113 178.922 176.870 -0.101 0.000 1.081 320 L CA 2.096 56.919 54.840 -0.029 0.000 0.752 320 L CB -0.465 41.620 42.059 0.044 0.000 0.896 320 L HN 0.273 nan 8.230 nan 0.000 0.433 321 K N -0.053 120.264 120.400 -0.138 0.000 2.062 321 K HA -0.099 4.225 4.320 0.008 0.000 0.205 321 K C 1.877 178.457 176.600 -0.033 0.000 1.051 321 K CA 1.430 57.647 56.287 -0.116 0.000 0.941 321 K CB -0.186 32.184 32.500 -0.216 0.000 0.719 321 K HN 0.373 nan 8.250 nan 0.000 0.440 322 N N 0.920 119.565 118.700 -0.092 0.000 2.289 322 N HA -0.131 4.614 4.740 0.008 0.000 0.184 322 N C 1.287 176.720 175.510 -0.127 0.000 1.016 322 N CA 1.032 54.028 53.050 -0.090 0.000 0.872 322 N CB 0.030 38.461 38.487 -0.094 0.000 0.973 322 N HN 0.155 nan 8.380 nan 0.000 0.433 323 R N 0.720 121.092 120.500 -0.215 0.000 2.317 323 R HA 0.147 4.492 4.340 0.008 0.000 0.208 323 R C -0.128 176.131 176.300 -0.068 0.000 0.914 323 R CA 0.015 56.001 56.100 -0.189 0.000 1.060 323 R CB 0.241 30.341 30.300 -0.334 0.000 1.015 323 R HN 0.234 nan 8.270 nan 0.000 0.498 324 Q N 0.570 120.366 119.800 -0.006 0.000 2.478 324 Q HA -0.189 4.156 4.340 0.008 0.000 0.286 324 Q C -0.612 175.436 176.000 0.081 0.000 1.299 324 Q CA 0.550 56.393 55.803 0.067 0.000 0.826 324 Q CB -1.812 26.942 28.738 0.026 0.000 1.199 324 Q HN 0.382 nan 8.270 nan 0.000 0.451 325 L N -1.014 120.268 121.223 0.098 0.000 2.468 325 L HA 0.321 4.666 4.340 0.008 0.000 0.254 325 L C 1.748 178.714 176.870 0.160 0.000 1.171 325 L CA 0.485 55.384 54.840 0.097 0.000 0.809 325 L CB 0.198 42.304 42.059 0.079 0.000 1.155 325 L HN 0.288 nan 8.230 nan 0.000 0.473 326 A N 0.822 123.707 122.820 0.107 0.000 2.019 326 A HA 0.260 4.585 4.320 0.008 0.000 0.219 326 A C 0.973 178.649 177.584 0.153 0.000 1.164 326 A CA 1.536 53.625 52.037 0.086 0.000 0.644 326 A CB -0.409 18.615 19.000 0.040 0.000 0.805 326 A HN 1.010 nan 8.150 nan 0.000 0.449 327 G N -3.094 105.800 108.800 0.157 0.000 2.368 327 G HA2 0.573 4.538 3.960 0.008 0.000 0.269 327 G HA3 0.573 4.538 3.960 0.008 0.000 0.269 327 G C -0.884 174.056 174.900 0.067 0.000 1.291 327 G CA -0.111 45.072 45.100 0.139 0.000 0.903 327 G HN 1.250 nan 8.290 nan 0.000 0.483 328 A N -0.457 122.389 122.820 0.044 0.000 2.384 328 A HA 0.881 5.206 4.320 0.008 0.000 0.312 328 A C -0.329 177.306 177.584 0.085 0.000 1.113 328 A CA -0.491 51.586 52.037 0.066 0.000 0.779 328 A CB 1.908 20.938 19.000 0.050 0.000 1.307 328 A HN 1.506 nan 8.150 nan 0.000 0.436 329 M N 2.355 122.050 119.600 0.159 0.000 2.326 329 M HA 0.596 5.081 4.480 0.008 0.000 0.306 329 M C -2.139 174.340 176.300 0.299 0.000 1.054 329 M CA -0.523 54.924 55.300 0.245 0.000 0.922 329 M CB 1.471 34.281 32.600 0.349 0.000 1.632 329 M HN 0.399 nan 8.290 nan 0.000 0.436 330 V N 5.556 125.654 119.914 0.307 0.000 2.448 330 V HA 0.505 4.630 4.120 0.008 0.000 0.295 330 V C -1.256 175.067 176.094 0.382 0.000 1.025 330 V CA -0.537 61.932 62.300 0.282 0.000 0.859 330 V CB 2.055 33.971 31.823 0.156 0.000 0.988 330 V HN 0.862 nan 8.190 nan 0.000 0.431 331 W N 6.244 127.649 121.300 0.176 0.000 2.463 331 W HA 0.798 5.462 4.660 0.008 0.000 0.316 331 W C -0.736 175.847 176.519 0.107 0.000 1.004 331 W CA -0.585 56.830 57.345 0.116 0.000 1.309 331 W CB 1.641 31.114 29.460 0.022 0.000 1.288 331 W HN 0.690 nan 8.180 nan 0.000 0.423 332 A N 5.187 127.883 122.820 -0.206 0.000 2.587 332 A HA 0.450 4.775 4.320 0.008 0.000 0.293 332 A C 0.342 177.829 177.584 -0.161 0.000 1.087 332 A CA -0.659 51.094 52.037 -0.474 0.000 0.692 332 A CB 1.385 19.619 19.000 -1.277 0.000 1.291 332 A HN 0.605 nan 8.150 nan 0.000 0.407 333 L N 0.057 121.231 121.223 -0.082 0.000 2.051 333 L HA -0.262 4.083 4.340 0.008 0.000 0.214 333 L C 2.005 178.996 176.870 0.202 0.000 1.076 333 L CA 2.530 57.458 54.840 0.146 0.000 0.758 333 L CB -0.560 41.567 42.059 0.114 0.000 0.890 333 L HN 1.021 nan 8.230 nan 0.000 0.433 334 D N -0.724 119.631 120.400 -0.076 0.000 2.371 334 D HA -0.131 4.514 4.640 0.008 0.000 0.221 334 D C 1.831 178.195 176.300 0.108 0.000 0.986 334 D CA 0.674 54.569 54.000 -0.175 0.000 0.899 334 D CB -0.127 40.397 40.800 -0.460 0.000 0.902 334 D HN 0.341 nan 8.370 nan 0.000 0.530 335 L N -0.563 120.721 121.223 0.102 0.000 2.616 335 L HA 0.196 4.541 4.340 0.008 0.000 0.229 335 L C 0.917 177.948 176.870 0.268 0.000 1.110 335 L CA -0.243 54.689 54.840 0.154 0.000 0.884 335 L CB 0.046 42.149 42.059 0.073 0.000 1.115 335 L HN 0.053 nan 8.230 nan 0.000 0.481 336 D N 0.338 120.939 120.400 0.334 0.000 2.383 336 D HA -0.032 4.613 4.640 0.008 0.000 0.248 336 D C -0.316 176.204 176.300 0.368 0.000 1.170 336 D CA -0.218 53.995 54.000 0.354 0.000 0.977 336 D CB 1.131 42.159 40.800 0.379 0.000 1.120 336 D HN -0.148 nan 8.370 nan 0.000 0.481 337 D N 0.927 121.485 120.400 0.264 0.000 2.545 337 D HA -0.016 4.629 4.640 0.008 0.000 0.227 337 D C 1.064 177.176 176.300 -0.313 0.000 1.150 337 D CA -0.302 53.707 54.000 0.014 0.000 1.046 337 D CB -0.995 39.868 40.800 0.106 0.000 1.098 337 D HN 0.330 nan 8.370 nan 0.000 0.502 338 F N 1.015 120.677 119.950 -0.479 0.000 2.293 338 F HA 0.055 4.587 4.527 0.008 0.000 0.300 338 F C 1.734 177.176 175.800 -0.597 0.000 1.086 338 F CA 0.483 57.869 58.000 -1.022 0.000 1.375 338 F CB -0.312 38.271 39.000 -0.695 0.000 1.045 338 F HN 0.071 nan 8.300 nan 0.000 0.516 339 R N 0.525 120.501 120.500 -0.873 0.000 2.161 339 R HA 0.209 4.554 4.340 0.008 0.000 0.213 339 R C 1.733 177.871 176.300 -0.270 0.000 1.055 339 R CA 0.653 56.465 56.100 -0.481 0.000 0.996 339 R CB -0.434 29.546 30.300 -0.532 0.000 0.901 339 R HN 0.548 nan 8.270 nan 0.000 0.456 340 G N 0.968 109.625 108.800 -0.239 0.000 2.143 340 G HA2 -0.293 3.672 3.960 0.008 0.000 0.248 340 G HA3 -0.293 3.672 3.960 0.008 0.000 0.248 340 G C 0.694 175.541 174.900 -0.089 0.000 0.991 340 G CA 0.872 45.908 45.100 -0.107 0.000 0.689 340 G HN 0.475 nan 8.290 nan 0.000 0.522 341 T N -3.569 110.903 114.554 -0.138 0.000 3.085 341 T HA 0.561 4.916 4.350 0.008 0.000 0.264 341 T C 1.429 175.934 174.700 -0.324 0.000 1.019 341 T CA 0.644 62.597 62.100 -0.244 0.000 0.910 341 T CB -0.077 68.558 68.868 -0.390 0.000 1.059 341 T HN 0.179 nan 8.240 nan 0.000 0.542 342 F N 0.161 120.020 119.950 -0.151 0.000 2.637 342 F HA 0.372 4.903 4.527 0.008 0.000 0.284 342 F C 1.872 177.639 175.800 -0.054 0.000 1.105 342 F CA -0.715 57.230 58.000 -0.091 0.000 1.356 342 F CB 0.190 39.136 39.000 -0.090 0.000 1.096 342 F HN 0.219 nan 8.300 nan 0.000 0.616 343 c N 0.813 119.492 118.600 0.132 0.000 2.525 343 c HA 0.634 5.209 4.570 0.008 0.000 0.313 343 c C 1.667 175.793 174.090 0.061 0.000 1.311 343 c CA 0.159 56.521 56.329 0.055 0.000 1.725 343 c CB -1.494 41.047 42.510 0.053 0.000 1.926 343 c HN 0.843 nan 8.230 nan 0.000 0.595 344 G N 1.358 110.192 108.800 0.057 0.000 3.127 344 G HA2 -0.225 3.739 3.960 0.008 0.000 0.280 344 G HA3 -0.225 3.739 3.960 0.008 0.000 0.280 344 G C 0.009 174.930 174.900 0.036 0.000 1.491 344 G CA 0.036 45.165 45.100 0.048 0.000 1.029 344 G HN 0.632 nan 8.290 nan 0.000 0.582 345 Q N 1.835 121.664 119.800 0.047 0.000 2.757 345 Q HA -0.049 4.296 4.340 0.008 0.000 0.366 345 Q C 0.075 176.095 176.000 0.033 0.000 1.083 345 Q CA 1.333 57.162 55.803 0.043 0.000 1.146 345 Q CB -0.224 28.550 28.738 0.061 0.000 1.060 345 Q HN 0.637 nan 8.270 nan 0.000 0.416 346 N N 1.847 120.559 118.700 0.019 0.000 2.530 346 N HA 0.122 4.867 4.740 0.008 0.000 0.216 346 N C -0.472 175.050 175.510 0.020 0.000 1.315 346 N CA 0.132 53.185 53.050 0.006 0.000 0.858 346 N CB 0.042 38.528 38.487 -0.002 0.000 1.138 346 N HN 0.482 nan 8.380 nan 0.000 0.473 347 L N -0.001 121.246 121.223 0.039 0.000 2.276 347 L HA 0.271 4.616 4.340 0.008 0.000 0.286 347 L C 0.262 177.170 176.870 0.062 0.000 1.061 347 L CA -0.293 54.584 54.840 0.062 0.000 0.807 347 L CB 1.052 43.158 42.059 0.079 0.000 1.177 347 L HN 0.007 nan 8.230 nan 0.000 0.429 348 T N 4.092 118.694 114.554 0.081 0.000 2.897 348 T HA 0.277 4.632 4.350 0.008 0.000 0.294 348 T C -0.133 174.682 174.700 0.193 0.000 1.004 348 T CA 0.131 62.261 62.100 0.050 0.000 1.106 348 T CB -0.011 68.923 68.868 0.110 0.000 0.949 348 T HN 0.444 nan 8.240 nan 0.000 0.520 349 F N 3.983 124.008 119.950 0.125 0.000 2.891 349 F HA -0.149 4.383 4.527 0.009 0.000 0.272 349 F C -1.227 174.634 175.800 0.101 0.000 1.004 349 F CA 0.033 58.111 58.000 0.130 0.000 0.938 349 F CB -1.309 37.758 39.000 0.111 0.000 0.939 349 F HN 0.547 nan 8.300 nan 0.000 0.833 350 P HA -0.210 nan 4.420 nan 0.000 0.215 350 P C 1.823 179.181 177.300 0.096 0.000 1.153 350 P CA 1.373 64.572 63.100 0.164 0.000 0.853 350 P CB 0.332 32.154 31.700 0.203 0.000 0.788 351 L N -0.099 121.146 121.223 0.035 0.000 2.027 351 L HA -0.074 4.271 4.340 0.008 0.000 0.206 351 L C 2.662 179.546 176.870 0.024 0.000 1.074 351 L CA 2.189 56.987 54.840 -0.071 0.000 0.745 351 L CB -1.984 39.942 42.059 -0.222 0.000 0.898 351 L HN -0.017 nan 8.230 nan 0.000 0.433 352 T N -1.630 112.987 114.554 0.105 0.000 2.867 352 T HA -0.130 4.225 4.350 0.008 0.000 0.268 352 T C 2.074 176.815 174.700 0.069 0.000 1.057 352 T CA 1.436 63.588 62.100 0.088 0.000 1.136 352 T CB -0.199 68.726 68.868 0.096 0.000 0.874 352 T HN 0.235 nan 8.240 nan 0.000 0.466 353 S N 1.405 117.169 115.700 0.106 0.000 2.383 353 S HA 0.022 4.497 4.470 0.008 0.000 0.227 353 S C 2.603 177.235 174.600 0.053 0.000 1.026 353 S CA 0.850 59.102 58.200 0.086 0.000 0.981 353 S CB -0.500 62.772 63.200 0.118 0.000 0.818 353 S HN 0.603 nan 8.310 nan 0.000 0.472 354 A N 1.056 123.902 122.820 0.044 0.000 1.933 354 A HA -0.040 4.285 4.320 0.008 0.000 0.218 354 A C 2.293 179.882 177.584 0.009 0.000 1.175 354 A CA 1.381 53.432 52.037 0.023 0.000 0.628 354 A CB -0.754 18.252 19.000 0.010 0.000 0.814 354 A HN 0.352 nan 8.150 nan 0.000 0.444 355 V N 0.191 120.110 119.914 0.009 0.000 2.307 355 V HA -0.239 3.886 4.120 0.008 0.000 0.245 355 V C 2.515 178.605 176.094 -0.006 0.000 1.045 355 V CA 2.247 64.545 62.300 -0.003 0.000 1.024 355 V CB -0.635 31.192 31.823 0.007 0.000 0.651 355 V HN 0.682 nan 8.190 nan 0.000 0.449 356 K N -0.011 120.396 120.400 0.011 0.000 2.063 356 K HA -0.260 4.065 4.320 0.008 0.000 0.208 356 K C 1.850 178.458 176.600 0.014 0.000 1.048 356 K CA 2.062 58.359 56.287 0.016 0.000 0.928 356 K CB -0.275 32.241 32.500 0.027 0.000 0.713 356 K HN 0.450 nan 8.250 nan 0.000 0.442 357 D N 0.286 120.695 120.400 0.016 0.000 2.117 357 D HA -0.141 4.504 4.640 0.008 0.000 0.197 357 D C 1.984 178.285 176.300 0.001 0.000 0.987 357 D CA 1.073 55.082 54.000 0.015 0.000 0.829 357 D CB -0.174 40.638 40.800 0.019 0.000 0.961 357 D HN 0.063 nan 8.370 nan 0.000 0.460 358 V N 0.881 120.787 119.914 -0.015 0.000 2.358 358 V HA -0.196 3.929 4.120 0.008 0.000 0.246 358 V C 2.428 178.477 176.094 -0.075 0.000 1.047 358 V CA 0.928 63.205 62.300 -0.037 0.000 1.035 358 V CB -0.298 31.497 31.823 -0.046 0.000 0.658 358 V HN 0.124 nan 8.190 nan 0.000 0.452 359 L N 0.503 121.669 121.223 -0.096 0.000 2.131 359 L HA -0.078 4.267 4.340 0.008 0.000 0.210 359 L C 2.476 179.350 176.870 0.007 0.000 1.092 359 L CA 2.135 56.881 54.840 -0.157 0.000 0.759 359 L CB -1.262 40.739 42.059 -0.097 0.000 0.903 359 L HN 0.319 nan 8.230 nan 0.000 0.435 360 A N -0.068 122.772 122.820 0.033 0.000 2.119 360 A HA -0.124 4.201 4.320 0.008 0.000 0.216 360 A C 2.098 179.720 177.584 0.062 0.000 1.152 360 A CA 0.772 52.849 52.037 0.066 0.000 0.708 360 A CB -0.509 18.519 19.000 0.046 0.000 0.805 360 A HN 0.565 nan 8.150 nan 0.000 0.460 361 R N -1.295 119.230 120.500 0.041 0.000 2.319 361 R HA 0.448 4.793 4.340 0.008 0.000 0.204 361 R C 0.208 176.544 176.300 0.060 0.000 0.954 361 R CA 0.363 56.486 56.100 0.040 0.000 1.066 361 R CB -0.769 29.544 30.300 0.021 0.000 0.991 361 R HN 0.284 nan 8.270 nan 0.000 0.486 362 V N 0.000 119.980 119.914 0.111 0.000 2.409 362 V HA 0.000 4.125 4.120 0.008 0.000 0.244 362 V CA 0.000 62.398 62.300 0.163 0.000 1.235 362 V CB 0.000 31.879 31.823 0.093 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556