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 1zbv_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 0.000 175.894 175.900 -0.010 0.000 1.272 1 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 1 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 2 K N 3.525 124.016 120.400 0.151 0.000 2.183 2 K HA 0.629 4.954 4.320 0.007 0.000 0.274 2 K C -0.919 175.679 176.600 -0.003 0.000 1.009 2 K CA -0.728 55.568 56.287 0.015 0.000 0.888 2 K CB 1.734 34.125 32.500 -0.182 0.000 1.078 2 K HN 0.563 nan 8.250 nan 0.000 0.459 3 L N 5.525 126.756 121.223 0.014 0.000 2.445 3 L HA 0.327 4.671 4.340 0.007 0.000 0.252 3 L C -1.221 175.649 176.870 -0.000 0.000 1.105 3 L CA -0.952 53.892 54.840 0.007 0.000 0.943 3 L CB 0.491 42.563 42.059 0.022 0.000 1.277 3 L HN 0.566 nan 8.230 nan 0.000 0.465 4 I N 2.260 122.796 120.570 -0.057 0.000 2.496 4 I HA 0.099 4.273 4.170 0.007 0.000 0.285 4 I C 0.030 176.160 176.117 0.023 0.000 1.080 4 I CA 0.420 61.688 61.300 -0.053 0.000 1.404 4 I CB 0.653 38.566 38.000 -0.145 0.000 1.403 4 I HN 0.407 nan 8.210 nan 0.000 0.539 5 c N 6.100 124.690 118.600 -0.017 0.000 2.441 5 c HA 0.496 5.071 4.570 0.007 0.000 0.318 5 c C -0.336 173.715 174.090 -0.064 0.000 1.222 5 c CA -1.039 55.294 56.329 0.006 0.000 1.474 5 c CB 0.266 42.750 42.510 -0.044 0.000 2.125 5 c HN 0.521 nan 8.230 nan 0.000 0.479 6 Y N 1.212 121.498 120.300 -0.025 0.000 2.310 6 Y HA 0.481 5.035 4.550 0.008 0.000 0.326 6 Y C -0.100 175.610 175.900 -0.316 0.000 1.151 6 Y CA 0.034 58.038 58.100 -0.160 0.000 1.195 6 Y CB 0.793 39.114 38.460 -0.230 0.000 1.210 6 Y HN 0.711 nan 8.280 nan 0.000 0.483 7 Y N 2.693 122.802 120.300 -0.318 0.000 2.361 7 Y HA 0.449 5.004 4.550 0.008 0.000 0.337 7 Y C -0.556 174.927 175.900 -0.695 0.000 0.965 7 Y CA -1.137 56.689 58.100 -0.456 0.000 1.091 7 Y CB 1.236 39.518 38.460 -0.296 0.000 1.182 7 Y HN 0.647 nan 8.280 nan 0.000 0.450 8 T N 1.366 114.907 114.554 -1.688 0.000 2.867 8 T HA 0.303 4.657 4.350 0.007 0.000 0.282 8 T C 0.825 174.409 174.700 -1.860 0.000 1.000 8 T CA -0.402 60.599 62.100 -1.832 0.000 1.042 8 T CB 1.686 69.139 68.868 -2.358 0.000 0.973 8 T HN 0.665 nan 8.240 nan 0.000 0.465 9 S N 1.031 115.960 115.700 -1.285 0.000 2.370 9 S HA -0.087 4.388 4.470 0.007 0.000 0.226 9 S C 1.376 175.649 174.600 -0.544 0.000 1.033 9 S CA 1.649 59.426 58.200 -0.705 0.000 1.011 9 S CB -0.529 62.516 63.200 -0.258 0.000 0.852 9 S HN 1.004 nan 8.310 nan 0.000 0.457 10 W N 2.324 123.391 121.300 -0.389 0.000 3.077 10 W HA 0.217 4.881 4.660 0.007 0.000 0.245 10 W C 1.390 177.721 176.519 -0.312 0.000 1.316 10 W CA 0.397 57.603 57.345 -0.232 0.000 1.537 10 W CB -0.914 28.563 29.460 0.029 0.000 1.131 10 W HN 0.223 nan 8.180 nan 0.000 0.695 11 S N 0.624 115.849 115.700 -0.791 0.000 2.701 11 S HA -0.105 4.369 4.470 0.007 0.000 0.220 11 S C 1.556 175.872 174.600 -0.472 0.000 0.954 11 S CA 0.564 58.420 58.200 -0.574 0.000 0.936 11 S CB -0.691 62.056 63.200 -0.757 0.000 0.777 11 S HN 0.722 nan 8.310 nan 0.000 0.518 12 Q N -0.365 119.037 119.800 -0.663 0.000 2.339 12 Q HA 0.081 4.426 4.340 0.007 0.000 0.205 12 Q C 0.836 176.636 176.000 -0.334 0.000 0.925 12 Q CA 0.455 55.773 55.803 -0.808 0.000 0.898 12 Q CB -0.663 27.318 28.738 -1.261 0.000 1.013 12 Q HN 0.604 nan 8.270 nan 0.000 0.504 13 Y N 1.456 121.772 120.300 0.025 0.000 2.583 13 Y HA 0.214 4.769 4.550 0.007 0.000 0.293 13 Y C 0.598 176.599 175.900 0.168 0.000 1.157 13 Y CA -0.382 57.804 58.100 0.144 0.000 1.315 13 Y CB -0.151 38.417 38.460 0.180 0.000 1.021 13 Y HN -0.019 nan 8.280 nan 0.000 0.536 14 R N 1.859 122.515 120.500 0.260 0.000 2.734 14 R HA 0.089 4.433 4.340 0.007 0.000 0.266 14 R C 0.495 176.978 176.300 0.305 0.000 1.044 14 R CA -0.134 56.136 56.100 0.285 0.000 1.128 14 R CB 0.331 30.799 30.300 0.280 0.000 1.010 14 R HN 0.375 nan 8.270 nan 0.000 0.461 15 E N 0.643 121.037 120.200 0.324 0.000 2.318 15 E HA 0.421 4.775 4.350 0.007 0.000 0.265 15 E C 0.637 177.481 176.600 0.407 0.000 1.069 15 E CA -0.486 56.095 56.400 0.302 0.000 0.893 15 E CB 0.808 30.629 29.700 0.201 0.000 1.076 15 E HN 0.637 nan 8.360 nan 0.000 0.414 16 G N 2.313 111.303 108.800 0.316 0.000 2.651 16 G HA2 -0.394 3.570 3.960 0.007 0.000 0.315 16 G HA3 -0.394 3.570 3.960 0.007 0.000 0.315 16 G C 0.410 175.467 174.900 0.261 0.000 1.258 16 G CA 0.521 45.810 45.100 0.316 0.000 1.002 16 G HN 0.739 nan 8.290 nan 0.000 0.551 17 D N 1.474 121.998 120.400 0.207 0.000 2.312 17 D HA 0.060 4.704 4.640 0.007 0.000 0.211 17 D C 2.411 178.605 176.300 -0.176 0.000 0.964 17 D CA 1.415 55.400 54.000 -0.025 0.000 0.877 17 D CB -0.777 39.990 40.800 -0.055 0.000 0.924 17 D HN 0.624 nan 8.370 nan 0.000 0.515 18 G N 0.212 108.977 108.800 -0.060 0.000 2.598 18 G HA2 -0.133 3.831 3.960 0.007 0.000 0.215 18 G HA3 -0.133 3.831 3.960 0.007 0.000 0.215 18 G C 0.857 175.931 174.900 0.289 0.000 1.131 18 G CA 0.048 45.182 45.100 0.057 0.000 0.785 18 G HN 0.191 nan 8.290 nan 0.000 0.539 19 S N -0.558 115.319 115.700 0.294 0.000 2.531 19 S HA 0.331 4.805 4.470 0.007 0.000 0.279 19 S C -0.379 174.383 174.600 0.270 0.000 1.305 19 S CA -0.472 57.889 58.200 0.268 0.000 1.058 19 S CB 0.349 63.760 63.200 0.351 0.000 0.899 19 S HN 0.276 nan 8.310 nan 0.000 0.493 20 C N 7.142 126.418 119.300 -0.039 0.000 2.446 20 C HA 0.754 5.219 4.460 0.007 0.000 0.329 20 C C -1.295 173.583 174.990 -0.187 0.000 1.166 20 C CA -0.806 58.059 59.018 -0.254 0.000 1.341 20 C CB -0.656 26.551 27.740 -0.888 0.000 1.970 20 C HN 0.846 nan 8.230 nan 0.000 0.452 21 F N 5.299 125.188 119.950 -0.101 0.000 2.556 21 F HA 0.501 5.033 4.527 0.007 0.000 0.327 21 F C -1.397 174.198 175.800 -0.342 0.000 1.059 21 F CA -2.138 55.800 58.000 -0.104 0.000 0.953 21 F CB 0.927 39.884 39.000 -0.072 0.000 1.227 21 F HN 0.336 nan 8.300 nan 0.000 0.478 22 P HA -0.217 nan 4.420 nan 0.000 0.217 22 P C 1.107 178.256 177.300 -0.252 0.000 1.148 22 P CA 1.595 64.355 63.100 -0.567 0.000 0.834 22 P CB 0.221 31.715 31.700 -0.343 0.000 0.783 23 D N -0.510 119.839 120.400 -0.084 0.000 2.149 23 D HA -0.192 4.453 4.640 0.007 0.000 0.194 23 D C 1.641 177.943 176.300 0.004 0.000 1.001 23 D CA 1.592 55.577 54.000 -0.025 0.000 0.849 23 D CB -0.711 40.097 40.800 0.012 0.000 0.939 23 D HN 0.059 nan 8.370 nan 0.000 0.449 24 A N -0.554 122.284 122.820 0.030 0.000 2.252 24 A HA 0.134 4.458 4.320 0.007 0.000 0.207 24 A C 0.844 178.555 177.584 0.211 0.000 1.194 24 A CA -0.033 52.078 52.037 0.123 0.000 0.809 24 A CB -0.411 18.676 19.000 0.146 0.000 0.814 24 A HN 0.258 nan 8.150 nan 0.000 0.482 25 I N 0.595 121.211 120.570 0.078 0.000 2.353 25 I HA 0.106 4.281 4.170 0.007 0.000 0.293 25 I C -0.286 175.847 176.117 0.028 0.000 0.992 25 I CA -0.738 60.597 61.300 0.058 0.000 1.268 25 I CB 1.256 39.178 38.000 -0.129 0.000 1.387 25 I HN 0.054 nan 8.210 nan 0.000 0.478 26 D N 9.862 130.277 120.400 0.026 0.000 2.349 26 D HA 0.045 4.689 4.640 0.007 0.000 0.266 26 D C -1.359 174.896 176.300 -0.075 0.000 1.293 26 D CA -1.993 52.030 54.000 0.038 0.000 0.926 26 D CB 1.202 42.035 40.800 0.055 0.000 1.090 26 D HN 0.272 nan 8.370 nan 0.000 0.502 27 P HA -0.143 nan 4.420 nan 0.000 0.220 27 P C 1.144 178.223 177.300 -0.370 0.000 1.148 27 P CA 0.852 63.782 63.100 -0.283 0.000 0.803 27 P CB -0.011 31.458 31.700 -0.385 0.000 0.782 28 F N -1.132 118.781 119.950 -0.062 0.000 2.743 28 F HA 0.065 4.597 4.527 0.007 0.000 0.297 28 F C 2.300 178.063 175.800 -0.063 0.000 1.131 28 F CA -0.044 57.924 58.000 -0.053 0.000 1.426 28 F CB -0.935 38.047 39.000 -0.030 0.000 1.116 28 F HN -0.186 nan 8.300 nan 0.000 0.583 29 L N -0.273 120.969 121.223 0.033 0.000 1.955 29 L HA -0.159 4.186 4.340 0.007 0.000 0.213 29 L C 1.177 178.014 176.870 -0.055 0.000 1.072 29 L CA 1.460 56.272 54.840 -0.048 0.000 0.755 29 L CB -0.523 41.403 42.059 -0.221 0.000 0.888 29 L HN 0.083 nan 8.230 nan 0.000 0.432 30 c N -1.829 116.712 118.600 -0.098 0.000 2.464 30 c HA 0.509 5.084 4.570 0.007 0.000 0.398 30 c C 1.909 175.970 174.090 -0.047 0.000 1.451 30 c CA 0.107 56.398 56.329 -0.064 0.000 1.986 30 c CB 1.108 43.567 42.510 -0.085 0.000 2.004 30 c HN 0.638 nan 8.230 nan 0.000 0.530 31 T N -2.924 111.632 114.554 0.002 0.000 2.969 31 T HA 0.223 4.577 4.350 0.007 0.000 0.250 31 T C -0.194 174.388 174.700 -0.197 0.000 1.021 31 T CA 0.508 62.600 62.100 -0.014 0.000 1.003 31 T CB -0.139 68.823 68.868 0.156 0.000 1.040 31 T HN 0.751 nan 8.240 nan 0.000 0.492 32 H N 0.043 119.063 119.070 -0.083 0.000 3.017 32 H HA 0.658 5.219 4.556 0.007 0.000 0.340 32 H C -1.552 173.722 175.328 -0.091 0.000 1.014 32 H CA -0.691 55.315 56.048 -0.070 0.000 1.341 32 H CB 1.959 31.675 29.762 -0.077 0.000 1.739 32 H HN 0.043 nan 8.280 nan 0.000 0.506 33 V N 4.954 124.868 119.914 -0.000 0.000 2.384 33 V HA 0.343 4.467 4.120 0.007 0.000 0.287 33 V C 0.095 176.185 176.094 -0.007 0.000 1.020 33 V CA -0.553 61.723 62.300 -0.040 0.000 0.850 33 V CB 1.320 33.103 31.823 -0.066 0.000 0.987 33 V HN 0.660 nan 8.190 nan 0.000 0.436 34 I N 5.202 125.693 120.570 -0.132 0.000 2.307 34 I HA 0.288 4.463 4.170 0.007 0.000 0.289 34 I C -0.474 175.642 176.117 -0.002 0.000 1.021 34 I CA -0.642 60.570 61.300 -0.146 0.000 1.224 34 I CB 0.795 38.434 38.000 -0.601 0.000 1.376 34 I HN 0.576 nan 8.210 nan 0.000 0.470 35 Y N 5.798 126.121 120.300 0.037 0.000 2.526 35 Y HA 0.052 4.606 4.550 0.008 0.000 0.330 35 Y C 0.651 176.512 175.900 -0.065 0.000 1.156 35 Y CA 0.431 58.577 58.100 0.077 0.000 1.419 35 Y CB 0.847 39.428 38.460 0.203 0.000 1.250 35 Y HN 0.461 nan 8.280 nan 0.000 0.540 36 S N 7.133 122.461 115.700 -0.619 0.000 2.410 36 S HA 0.469 4.943 4.470 0.007 0.000 0.304 36 S C -1.704 172.492 174.600 -0.674 0.000 1.095 36 S CA -0.346 57.381 58.200 -0.788 0.000 1.089 36 S CB -0.757 61.843 63.200 -1.001 0.000 0.968 36 S HN 0.549 nan 8.310 nan 0.000 0.480 37 F N 0.282 120.241 119.950 0.014 0.000 2.174 37 F HA -0.141 4.390 4.527 0.007 0.000 0.496 37 F C 0.542 176.413 175.800 0.118 0.000 1.258 37 F CA -0.128 57.858 58.000 -0.024 0.000 1.597 37 F CB -2.036 36.839 39.000 -0.208 0.000 2.532 37 F HN 0.580 nan 8.300 nan 0.000 0.732 38 A N 1.326 124.381 122.820 0.390 0.000 2.388 38 A HA 0.836 5.160 4.320 0.007 0.000 0.280 38 A C 0.435 178.277 177.584 0.430 0.000 1.377 38 A CA 0.630 52.912 52.037 0.408 0.000 0.863 38 A CB 0.795 19.941 19.000 0.243 0.000 1.416 38 A HN 0.867 nan 8.150 nan 0.000 0.517 39 N N -2.879 116.007 118.700 0.310 0.000 3.344 39 N HA 0.589 5.334 4.740 0.007 0.000 0.296 39 N C -1.796 173.764 175.510 0.083 0.000 1.571 39 N CA -0.510 52.714 53.050 0.289 0.000 0.844 39 N CB 1.006 39.746 38.487 0.421 0.000 1.718 39 N HN 0.456 nan 8.380 nan 0.000 0.589 40 I N 0.703 121.325 120.570 0.086 0.000 2.512 40 I HA 0.380 4.555 4.170 0.007 0.000 0.287 40 I C -1.084 175.000 176.117 -0.055 0.000 1.069 40 I CA -0.549 60.725 61.300 -0.042 0.000 1.056 40 I CB 1.967 39.841 38.000 -0.210 0.000 1.229 40 I HN 0.352 nan 8.210 nan 0.000 0.429 41 S N 4.342 120.013 115.700 -0.048 0.000 2.647 41 S HA 0.400 4.874 4.470 0.007 0.000 0.300 41 S C -0.205 174.374 174.600 -0.036 0.000 1.129 41 S CA -0.762 57.405 58.200 -0.054 0.000 1.029 41 S CB 1.286 64.464 63.200 -0.037 0.000 1.007 41 S HN 0.785 nan 8.310 nan 0.000 0.484 42 N N 2.948 121.618 118.700 -0.049 0.000 2.746 42 N HA -0.159 4.585 4.740 0.007 0.000 0.250 42 N C -0.487 175.014 175.510 -0.015 0.000 1.055 42 N CA 0.387 53.419 53.050 -0.030 0.000 0.699 42 N CB -1.244 37.237 38.487 -0.009 0.000 0.919 42 N HN 0.732 nan 8.380 nan 0.000 0.548 43 N N -1.532 117.140 118.700 -0.046 0.000 2.693 43 N HA -0.224 4.520 4.740 0.007 0.000 0.249 43 N C -0.750 174.807 175.510 0.079 0.000 1.119 43 N CA 1.587 54.618 53.050 -0.031 0.000 0.717 43 N CB -0.699 37.786 38.487 -0.004 0.000 1.071 43 N HN 0.755 nan 8.380 nan 0.000 0.555 44 E N -0.266 119.976 120.200 0.070 0.000 2.293 44 E HA 0.436 4.791 4.350 0.007 0.000 0.270 44 E C 0.001 176.664 176.600 0.104 0.000 0.879 44 E CA -0.836 55.651 56.400 0.146 0.000 0.756 44 E CB 2.358 32.106 29.700 0.080 0.000 1.208 44 E HN 0.154 nan 8.360 nan 0.000 0.428 45 I N 1.988 122.642 120.570 0.140 0.000 2.813 45 I HA -0.000 4.174 4.170 0.007 0.000 0.287 45 I C -0.325 175.598 176.117 -0.323 0.000 1.196 45 I CA 1.041 62.312 61.300 -0.049 0.000 1.421 45 I CB 0.441 38.358 38.000 -0.139 0.000 1.365 45 I HN 0.620 nan 8.210 nan 0.000 0.591 46 D N 3.206 123.430 120.400 -0.294 0.000 2.692 46 D HA 0.335 4.980 4.640 0.007 0.000 0.303 46 D C -0.730 175.606 176.300 0.061 0.000 1.278 46 D CA -0.159 53.733 54.000 -0.179 0.000 0.852 46 D CB 1.435 42.234 40.800 -0.001 0.000 1.375 46 D HN 0.599 nan 8.370 nan 0.000 0.453 47 T N -1.939 112.770 114.554 0.258 0.000 2.729 47 T HA 0.184 4.538 4.350 0.007 0.000 0.298 47 T C 0.161 175.091 174.700 0.383 0.000 1.013 47 T CA -0.150 62.167 62.100 0.363 0.000 0.957 47 T CB 0.948 69.972 68.868 0.259 0.000 1.130 47 T HN 0.571 nan 8.240 nan 0.000 0.526 48 W N -0.410 121.020 121.300 0.218 0.000 5.029 48 W HA 0.253 4.917 4.660 0.007 0.000 0.184 48 W C -0.460 176.194 176.519 0.225 0.000 1.092 48 W CA 0.018 57.498 57.345 0.225 0.000 2.098 48 W CB 0.165 29.794 29.460 0.282 0.000 0.777 48 W HN 0.537 nan 8.180 nan 0.000 1.010 49 E N 2.375 122.937 120.200 0.603 0.000 2.301 49 E HA 0.037 4.391 4.350 0.007 0.000 0.275 49 E C 1.434 178.160 176.600 0.209 0.000 1.030 49 E CA -0.118 56.531 56.400 0.415 0.000 0.852 49 E CB 0.247 30.103 29.700 0.260 0.000 1.060 49 E HN 0.255 nan 8.360 nan 0.000 0.401 50 W N 4.221 125.656 121.300 0.226 0.000 2.302 50 W HA -0.263 4.402 4.660 0.007 0.000 0.320 50 W C 0.855 177.440 176.519 0.110 0.000 1.241 50 W CA 1.477 58.909 57.345 0.145 0.000 1.264 50 W CB -1.244 28.294 29.460 0.131 0.000 1.154 50 W HN 0.444 nan 8.180 nan 0.000 0.483 51 N N 1.216 119.646 118.700 -0.450 0.000 2.434 51 N HA -0.120 4.625 4.740 0.007 0.000 0.196 51 N C 0.716 176.052 175.510 -0.289 0.000 1.183 51 N CA 0.898 53.728 53.050 -0.367 0.000 0.849 51 N CB -0.870 37.172 38.487 -0.742 0.000 0.992 51 N HN 0.092 nan 8.380 nan 0.000 0.460 52 D N 1.357 121.604 120.400 -0.255 0.000 2.157 52 D HA -0.172 4.472 4.640 0.007 0.000 0.191 52 D C 2.135 177.944 176.300 -0.819 0.000 1.004 52 D CA 1.920 55.688 54.000 -0.385 0.000 0.854 52 D CB -0.157 40.451 40.800 -0.320 0.000 0.936 52 D HN 0.331 nan 8.370 nan 0.000 0.446 53 V N -0.801 118.692 119.914 -0.703 0.000 2.380 53 V HA -0.265 3.859 4.120 0.007 0.000 0.251 53 V C 2.266 178.193 176.094 -0.278 0.000 1.063 53 V CA 2.223 64.167 62.300 -0.594 0.000 1.055 53 V CB -1.453 30.224 31.823 -0.244 0.000 0.657 53 V HN 0.058 nan 8.190 nan 0.000 0.455 54 T N 0.889 115.331 114.554 -0.187 0.000 2.770 54 T HA 0.089 4.444 4.350 0.007 0.000 0.263 54 T C 1.930 176.592 174.700 -0.063 0.000 1.039 54 T CA 1.801 63.850 62.100 -0.084 0.000 1.142 54 T CB -0.341 68.502 68.868 -0.042 0.000 0.868 54 T HN 0.399 nan 8.240 nan 0.000 0.435 55 L N -0.143 121.041 121.223 -0.065 0.000 2.046 55 L HA -0.129 4.216 4.340 0.007 0.000 0.208 55 L C 2.527 179.372 176.870 -0.041 0.000 1.077 55 L CA 1.395 56.242 54.840 0.012 0.000 0.747 55 L CB -0.765 41.377 42.059 0.139 0.000 0.896 55 L HN 0.232 nan 8.230 nan 0.000 0.432 56 Y N 0.658 120.744 120.300 -0.356 0.000 2.069 56 Y HA -0.364 4.190 4.550 0.007 0.000 0.278 56 Y C 2.554 178.239 175.900 -0.359 0.000 1.175 56 Y CA 1.770 59.595 58.100 -0.457 0.000 1.134 56 Y CB -0.955 37.264 38.460 -0.401 0.000 0.965 56 Y HN 0.319 nan 8.280 nan 0.000 0.498 57 D N -1.173 119.195 120.400 -0.053 0.000 2.117 57 D HA -0.132 4.513 4.640 0.007 0.000 0.197 57 D C 2.007 178.244 176.300 -0.106 0.000 0.987 57 D CA 1.927 55.875 54.000 -0.086 0.000 0.829 57 D CB -0.134 40.641 40.800 -0.042 0.000 0.961 57 D HN 0.252 nan 8.370 nan 0.000 0.460 58 T N 0.231 114.736 114.554 -0.082 0.000 2.720 58 T HA -0.164 4.190 4.350 0.007 0.000 0.268 58 T C 1.811 176.436 174.700 -0.125 0.000 1.037 58 T CA 1.286 63.338 62.100 -0.080 0.000 1.144 58 T CB -0.384 68.462 68.868 -0.037 0.000 0.864 58 T HN 0.149 nan 8.240 nan 0.000 0.444 59 L N 1.252 122.379 121.223 -0.159 0.000 2.072 59 L HA 0.107 4.451 4.340 0.007 0.000 0.205 59 L C 1.857 178.587 176.870 -0.233 0.000 1.079 59 L CA 1.763 56.481 54.840 -0.203 0.000 0.752 59 L CB -0.705 41.240 42.059 -0.191 0.000 0.906 59 L HN 0.189 nan 8.230 nan 0.000 0.436 60 N N -1.478 117.052 118.700 -0.283 0.000 2.453 60 N HA -0.175 4.570 4.740 0.007 0.000 0.183 60 N C 1.572 176.954 175.510 -0.213 0.000 1.041 60 N CA 1.009 53.875 53.050 -0.305 0.000 0.900 60 N CB 0.014 38.264 38.487 -0.396 0.000 0.961 60 N HN 0.565 nan 8.380 nan 0.000 0.443 61 T N 0.112 114.563 114.554 -0.171 0.000 2.951 61 T HA 0.016 4.371 4.350 0.007 0.000 0.268 61 T C 1.857 176.472 174.700 -0.141 0.000 1.073 61 T CA 0.402 62.420 62.100 -0.135 0.000 1.134 61 T CB -0.140 68.666 68.868 -0.104 0.000 0.884 61 T HN 0.125 nan 8.240 nan 0.000 0.479 62 L N 0.250 121.376 121.223 -0.161 0.000 2.137 62 L HA -0.149 4.195 4.340 0.007 0.000 0.213 62 L C 2.765 179.510 176.870 -0.208 0.000 1.085 62 L CA 1.713 56.445 54.840 -0.180 0.000 0.760 62 L CB -0.543 41.397 42.059 -0.199 0.000 0.893 62 L HN 0.298 nan 8.230 nan 0.000 0.434 63 K N -0.112 120.169 120.400 -0.198 0.000 2.442 63 K HA -0.125 4.200 4.320 0.007 0.000 0.199 63 K C 1.582 178.088 176.600 -0.157 0.000 1.044 63 K CA 0.694 56.866 56.287 -0.191 0.000 0.941 63 K CB -0.120 32.276 32.500 -0.173 0.000 0.759 63 K HN 0.331 nan 8.250 nan 0.000 0.472 64 N N 0.301 118.920 118.700 -0.136 0.000 2.457 64 N HA -0.045 4.699 4.740 0.007 0.000 0.180 64 N C 1.189 176.648 175.510 -0.084 0.000 1.050 64 N CA 0.743 53.736 53.050 -0.096 0.000 0.906 64 N CB 0.243 38.683 38.487 -0.078 0.000 0.968 64 N HN 0.215 nan 8.380 nan 0.000 0.445 65 R N -0.188 120.237 120.500 -0.126 0.000 2.175 65 R HA 0.129 4.473 4.340 0.007 0.000 0.202 65 R C 0.014 176.207 176.300 -0.178 0.000 1.018 65 R CA 0.227 56.270 56.100 -0.094 0.000 1.029 65 R CB 0.106 30.355 30.300 -0.085 0.000 0.959 65 R HN 0.049 nan 8.270 nan 0.000 0.480 66 N N 0.815 119.285 118.700 -0.383 0.000 2.617 66 N HA 0.198 4.942 4.740 0.007 0.000 0.263 66 N C -2.368 172.997 175.510 -0.241 0.000 1.074 66 N CA -1.959 50.826 53.050 -0.441 0.000 0.841 66 N CB 1.791 39.674 38.487 -1.007 0.000 1.221 66 N HN -0.274 nan 8.380 nan 0.000 0.529 67 P HA -0.127 nan 4.420 nan 0.000 0.219 67 P C 0.382 177.625 177.300 -0.095 0.000 1.146 67 P CA 1.232 64.276 63.100 -0.093 0.000 0.808 67 P CB 0.277 31.949 31.700 -0.046 0.000 0.779 68 K N -1.145 119.202 120.400 -0.087 0.000 2.487 68 K HA 0.065 4.389 4.320 0.007 0.000 0.192 68 K C 0.803 177.318 176.600 -0.141 0.000 1.027 68 K CA 0.026 56.263 56.287 -0.083 0.000 1.054 68 K CB -0.204 32.274 32.500 -0.037 0.000 0.824 68 K HN 0.201 nan 8.250 nan 0.000 0.510 69 L N 2.178 123.290 121.223 -0.186 0.000 2.426 69 L HA 0.110 4.454 4.340 0.007 0.000 0.271 69 L C -0.329 176.400 176.870 -0.236 0.000 1.169 69 L CA 0.692 55.392 54.840 -0.233 0.000 0.836 69 L CB 0.569 42.473 42.059 -0.258 0.000 1.112 69 L HN -0.026 nan 8.230 nan 0.000 0.465 70 K N 2.880 123.093 120.400 -0.312 0.000 2.375 70 K HA 0.540 4.864 4.320 0.007 0.000 0.249 70 K C -0.495 176.008 176.600 -0.162 0.000 0.942 70 K CA -0.518 55.618 56.287 -0.251 0.000 0.806 70 K CB 2.285 34.574 32.500 -0.352 0.000 1.227 70 K HN 0.760 nan 8.250 nan 0.000 0.430 71 T N -0.739 113.791 114.554 -0.040 0.000 2.907 71 T HA 0.775 5.130 4.350 0.007 0.000 0.292 71 T C -0.514 174.352 174.700 0.276 0.000 1.043 71 T CA -0.833 61.311 62.100 0.073 0.000 1.003 71 T CB 1.186 70.034 68.868 -0.033 0.000 1.084 71 T HN 0.229 nan 8.240 nan 0.000 0.483 72 L N 1.382 122.806 121.223 0.335 0.000 2.371 72 L HA 0.741 5.086 4.340 0.007 0.000 0.262 72 L C -1.108 175.775 176.870 0.022 0.000 1.006 72 L CA -0.974 54.013 54.840 0.246 0.000 0.818 72 L CB 2.123 44.290 42.059 0.180 0.000 1.354 72 L HN 0.705 nan 8.230 nan 0.000 0.415 73 L N 0.625 121.614 121.223 -0.391 0.000 2.317 73 L HA 0.729 5.074 4.340 0.007 0.000 0.281 73 L C -0.232 176.571 176.870 -0.111 0.000 1.024 73 L CA 0.251 54.756 54.840 -0.559 0.000 0.810 73 L CB 1.809 43.235 42.059 -1.055 0.000 1.240 73 L HN 0.575 nan 8.230 nan 0.000 0.427 74 S N 3.313 119.039 115.700 0.043 0.000 2.475 74 S HA 0.829 5.303 4.470 0.007 0.000 0.298 74 S C -0.801 173.967 174.600 0.280 0.000 1.119 74 S CA -0.600 57.720 58.200 0.200 0.000 1.085 74 S CB 1.013 64.395 63.200 0.305 0.000 1.028 74 S HN 0.466 nan 8.310 nan 0.000 0.489 75 V N 3.634 123.693 119.914 0.241 0.000 2.732 75 V HA 0.937 5.062 4.120 0.007 0.000 0.310 75 V C 1.256 177.327 176.094 -0.038 0.000 1.053 75 V CA 0.167 62.530 62.300 0.104 0.000 0.957 75 V CB 0.400 32.289 31.823 0.111 0.000 1.018 75 V HN 1.327 nan 8.190 nan 0.000 0.452 76 G N 1.573 110.030 108.800 -0.573 0.000 2.603 76 G HA2 0.409 4.373 3.960 0.007 0.000 0.245 76 G HA3 0.409 4.373 3.960 0.007 0.000 0.245 76 G C 0.545 174.906 174.900 -0.898 0.000 1.195 76 G CA -0.013 44.604 45.100 -0.804 0.000 0.953 76 G HN 2.789 nan 8.290 nan 0.000 0.566 77 G N -3.026 105.122 108.800 -1.086 0.000 2.592 77 G HA2 0.091 4.056 3.960 0.007 0.000 0.684 77 G HA3 0.091 4.056 3.960 0.007 0.000 0.684 77 G C 0.662 175.048 174.900 -0.856 0.000 1.291 77 G CA 0.556 44.510 45.100 -1.911 0.000 0.891 77 G HN 1.388 nan 8.290 nan 0.000 0.544 78 W N 0.020 121.058 121.300 -0.436 0.000 2.407 78 W HA -0.023 4.643 4.660 0.009 0.000 0.305 78 W C 2.101 178.554 176.519 -0.111 0.000 1.196 78 W CA 1.430 58.654 57.345 -0.202 0.000 1.311 78 W CB -0.560 28.811 29.460 -0.148 0.000 1.135 78 W HN 0.540 nan 8.180 nan 0.000 0.514 79 N N -0.128 118.624 118.700 0.087 0.000 2.471 79 N HA -0.032 4.713 4.740 0.007 0.000 0.205 79 N C -0.751 174.917 175.510 0.263 0.000 1.251 79 N CA 0.254 53.385 53.050 0.135 0.000 0.843 79 N CB -0.635 37.924 38.487 0.120 0.000 1.044 79 N HN -0.139 nan 8.380 nan 0.000 0.461 80 F N 0.457 120.416 119.950 0.015 0.000 2.434 80 F HA 0.450 4.981 4.527 0.007 0.000 0.367 80 F C 0.720 176.498 175.800 -0.036 0.000 1.093 80 F CA -1.301 56.713 58.000 0.022 0.000 1.085 80 F CB 0.300 39.263 39.000 -0.062 0.000 1.322 80 F HN -0.058 nan 8.300 nan 0.000 0.452 81 G N 7.444 116.073 108.800 -0.284 0.000 2.093 81 G HA2 -0.020 3.945 3.960 0.007 0.000 0.250 81 G HA3 -0.020 3.945 3.960 0.007 0.000 0.250 81 G C -1.576 173.270 174.900 -0.089 0.000 1.056 81 G CA -0.691 44.298 45.100 -0.185 0.000 0.916 81 G HN 0.577 nan 8.290 nan 0.000 0.421 82 P HA -0.092 nan 4.420 nan 0.000 0.222 82 P C 0.983 178.360 177.300 0.127 0.000 1.147 82 P CA 1.042 64.284 63.100 0.237 0.000 0.790 82 P CB 0.437 32.361 31.700 0.373 0.000 0.780 83 E N 0.724 120.945 120.200 0.035 0.000 2.077 83 E HA -0.143 4.211 4.350 0.007 0.000 0.193 83 E C 2.236 178.776 176.600 -0.100 0.000 0.989 83 E CA 1.071 57.469 56.400 -0.002 0.000 0.800 83 E CB -0.822 28.858 29.700 -0.033 0.000 0.746 83 E HN 0.283 nan 8.360 nan 0.000 0.452 84 R N -0.232 120.138 120.500 -0.217 0.000 2.083 84 R HA -0.139 4.206 4.340 0.007 0.000 0.237 84 R C 2.137 178.261 176.300 -0.293 0.000 1.137 84 R CA 1.414 57.314 56.100 -0.334 0.000 0.951 84 R CB -0.546 29.351 30.300 -0.671 0.000 0.851 84 R HN 0.135 nan 8.270 nan 0.000 0.434 85 F N 1.086 120.817 119.950 -0.365 0.000 2.046 85 F HA -0.257 4.274 4.527 0.007 0.000 0.297 85 F C 2.861 178.170 175.800 -0.818 0.000 1.123 85 F CA 1.794 59.346 58.000 -0.746 0.000 1.199 85 F CB -0.920 37.097 39.000 -1.638 0.000 0.972 85 F HN -0.035 nan 8.300 nan 0.000 0.474 86 S N -0.459 115.006 115.700 -0.392 0.000 2.392 86 S HA -0.329 4.146 4.470 0.007 0.000 0.232 86 S C 2.253 176.824 174.600 -0.050 0.000 1.041 86 S CA 2.017 60.208 58.200 -0.016 0.000 1.026 86 S CB -0.472 62.864 63.200 0.226 0.000 0.845 86 S HN 0.437 nan 8.310 nan 0.000 0.465 87 K N 0.132 120.468 120.400 -0.107 0.000 2.103 87 K HA 0.049 4.373 4.320 0.007 0.000 0.204 87 K C 1.979 178.504 176.600 -0.126 0.000 1.052 87 K CA 1.383 57.605 56.287 -0.108 0.000 0.945 87 K CB -0.169 32.258 32.500 -0.121 0.000 0.722 87 K HN 0.386 nan 8.250 nan 0.000 0.443 88 I N 0.915 121.383 120.570 -0.169 0.000 2.546 88 I HA -0.140 4.035 4.170 0.007 0.000 0.255 88 I C 2.143 178.212 176.117 -0.081 0.000 1.163 88 I CA 1.056 62.259 61.300 -0.162 0.000 1.457 88 I CB -0.697 37.125 38.000 -0.297 0.000 1.092 88 I HN 0.195 nan 8.210 nan 0.000 0.434 89 A N -0.159 122.628 122.820 -0.055 0.000 2.178 89 A HA 0.043 4.368 4.320 0.007 0.000 0.211 89 A C 2.348 179.888 177.584 -0.073 0.000 1.157 89 A CA 0.635 52.699 52.037 0.045 0.000 0.780 89 A CB -0.157 18.968 19.000 0.207 0.000 0.828 89 A HN 0.335 nan 8.150 nan 0.000 0.476 90 S N -0.011 115.560 115.700 -0.216 0.000 2.421 90 S HA 0.050 4.524 4.470 0.007 0.000 0.224 90 S C 0.505 174.959 174.600 -0.243 0.000 1.035 90 S CA 0.562 58.470 58.200 -0.487 0.000 0.953 90 S CB -0.021 62.948 63.200 -0.386 0.000 0.810 90 S HN 0.475 nan 8.310 nan 0.000 0.497 91 K N 2.898 123.223 120.400 -0.125 0.000 2.273 91 K HA 0.213 4.538 4.320 0.007 0.000 0.287 91 K C 1.222 177.807 176.600 -0.026 0.000 1.089 91 K CA 0.010 56.259 56.287 -0.063 0.000 0.909 91 K CB 0.615 33.086 32.500 -0.048 0.000 1.123 91 K HN 0.288 nan 8.250 nan 0.000 0.473 92 T N -0.286 114.265 114.554 -0.006 0.000 2.760 92 T HA -0.355 4.000 4.350 0.007 0.000 0.269 92 T C 1.681 176.396 174.700 0.024 0.000 1.047 92 T CA 1.696 63.810 62.100 0.022 0.000 1.139 92 T CB -0.182 68.703 68.868 0.028 0.000 0.855 92 T HN 0.655 nan 8.240 nan 0.000 0.471 93 Q N 1.981 121.788 119.800 0.013 0.000 2.050 93 Q HA -0.162 4.183 4.340 0.007 0.000 0.202 93 Q C 2.422 178.436 176.000 0.022 0.000 0.980 93 Q CA 2.458 58.270 55.803 0.015 0.000 0.840 93 Q CB -0.711 28.030 28.738 0.005 0.000 0.898 93 Q HN 0.762 nan 8.270 nan 0.000 0.424 94 S N 0.136 115.843 115.700 0.012 0.000 2.461 94 S HA -0.049 4.426 4.470 0.007 0.000 0.228 94 S C 2.011 176.645 174.600 0.057 0.000 1.005 94 S CA 0.624 58.833 58.200 0.015 0.000 0.942 94 S CB -0.192 62.994 63.200 -0.023 0.000 0.776 94 S HN 0.469 nan 8.310 nan 0.000 0.514 95 R N 1.841 122.382 120.500 0.068 0.000 2.066 95 R HA 0.060 4.405 4.340 0.007 0.000 0.232 95 R C 2.655 179.055 176.300 0.167 0.000 1.131 95 R CA 1.062 57.245 56.100 0.139 0.000 0.955 95 R CB -0.328 30.039 30.300 0.111 0.000 0.851 95 R HN 0.411 nan 8.270 nan 0.000 0.432 96 R N 0.018 120.577 120.500 0.097 0.000 2.080 96 R HA -0.131 4.213 4.340 0.007 0.000 0.236 96 R C 1.813 178.163 176.300 0.082 0.000 1.137 96 R CA 2.362 58.504 56.100 0.071 0.000 0.943 96 R CB -0.708 29.620 30.300 0.047 0.000 0.846 96 R HN 0.279 nan 8.270 nan 0.000 0.431 97 T N 1.271 115.878 114.554 0.088 0.000 2.680 97 T HA -0.237 4.117 4.350 0.007 0.000 0.268 97 T C 1.358 176.142 174.700 0.139 0.000 1.033 97 T CA 1.886 64.040 62.100 0.090 0.000 1.152 97 T CB -0.488 68.425 68.868 0.076 0.000 0.859 97 T HN 0.320 nan 8.240 nan 0.000 0.452 98 F N 1.686 121.639 119.950 0.006 0.000 2.039 98 F HA -0.007 4.525 4.527 0.008 0.000 0.294 98 F C 2.032 177.851 175.800 0.033 0.000 1.130 98 F CA 0.601 58.603 58.000 0.004 0.000 1.189 98 F CB -0.925 38.071 39.000 -0.008 0.000 0.983 98 F HN 0.094 nan 8.300 nan 0.000 0.471 99 I N 0.699 121.142 120.570 -0.211 0.000 2.065 99 I HA -0.433 3.742 4.170 0.007 0.000 0.236 99 I C 2.557 178.593 176.117 -0.134 0.000 1.028 99 I CA 1.961 63.090 61.300 -0.285 0.000 1.299 99 I CB -0.788 37.157 38.000 -0.092 0.000 1.015 99 I HN 0.103 nan 8.210 nan 0.000 0.396 100 K N 0.733 121.115 120.400 -0.030 0.000 2.304 100 K HA -0.227 4.098 4.320 0.007 0.000 0.204 100 K C 2.192 178.797 176.600 0.009 0.000 1.044 100 K CA 1.997 58.289 56.287 0.009 0.000 0.932 100 K CB -0.338 32.176 32.500 0.025 0.000 0.735 100 K HN 0.573 nan 8.250 nan 0.000 0.468 101 S N -0.534 115.159 115.700 -0.012 0.000 2.470 101 S HA -0.031 4.444 4.470 0.007 0.000 0.225 101 S C 2.065 176.682 174.600 0.027 0.000 1.006 101 S CA 0.553 58.768 58.200 0.025 0.000 0.934 101 S CB -0.127 63.106 63.200 0.054 0.000 0.778 101 S HN -0.017 nan 8.310 nan 0.000 0.517 102 V N 3.278 123.163 119.914 -0.049 0.000 2.223 102 V HA -0.051 4.073 4.120 0.007 0.000 0.244 102 V C -0.193 175.951 176.094 0.083 0.000 1.045 102 V CA 1.971 64.280 62.300 0.015 0.000 1.000 102 V CB -1.856 29.958 31.823 -0.014 0.000 0.635 102 V HN 0.340 nan 8.190 nan 0.000 0.445 103 P HA -0.181 nan 4.420 nan 0.000 0.218 103 P C -1.375 175.922 177.300 -0.006 0.000 1.165 103 P CA 2.472 65.519 63.100 -0.087 0.000 0.922 103 P CB -1.357 30.277 31.700 -0.110 0.000 0.794 104 P HA -0.210 nan 4.420 nan 0.000 0.213 104 P C 1.534 178.883 177.300 0.081 0.000 1.170 104 P CA 1.256 64.382 63.100 0.043 0.000 0.902 104 P CB -0.605 31.135 31.700 0.067 0.000 0.789 105 F N -0.507 119.459 119.950 0.027 0.000 2.120 105 F HA -0.240 4.291 4.527 0.007 0.000 0.300 105 F C 1.887 177.767 175.800 0.134 0.000 1.095 105 F CA 1.461 59.520 58.000 0.098 0.000 1.249 105 F CB -0.808 38.291 39.000 0.165 0.000 0.995 105 F HN -0.218 nan 8.300 nan 0.000 0.480 106 L N 0.014 121.394 121.223 0.262 0.000 1.988 106 L HA -0.153 4.192 4.340 0.007 0.000 0.207 106 L C 2.529 179.445 176.870 0.075 0.000 1.071 106 L CA 1.609 56.572 54.840 0.206 0.000 0.744 106 L CB -1.282 40.849 42.059 0.119 0.000 0.893 106 L HN -0.070 nan 8.230 nan 0.000 0.433 107 R N -0.675 119.822 120.500 -0.006 0.000 2.113 107 R HA -0.175 4.170 4.340 0.007 0.000 0.244 107 R C 2.251 178.491 176.300 -0.100 0.000 1.142 107 R CA 2.084 58.151 56.100 -0.056 0.000 0.953 107 R CB -1.258 29.003 30.300 -0.065 0.000 0.860 107 R HN 0.398 nan 8.270 nan 0.000 0.438 108 T N -0.161 114.294 114.554 -0.165 0.000 2.652 108 T HA -0.133 4.222 4.350 0.007 0.000 0.267 108 T C 1.248 175.731 174.700 -0.361 0.000 1.039 108 T CA 1.592 63.506 62.100 -0.309 0.000 1.153 108 T CB -0.314 68.251 68.868 -0.504 0.000 0.863 108 T HN 0.349 nan 8.240 nan 0.000 0.428 109 H N 0.081 119.072 119.070 -0.131 0.000 2.539 109 H HA 0.304 4.865 4.556 0.008 0.000 0.267 109 H C 1.938 177.131 175.328 -0.225 0.000 0.982 109 H CA 0.580 56.556 56.048 -0.121 0.000 1.146 109 H CB -0.126 29.617 29.762 -0.031 0.000 1.382 109 H HN 0.595 nan 8.280 nan 0.000 0.577 110 G N 0.401 109.138 108.800 -0.106 0.000 2.175 110 G HA2 -0.260 3.704 3.960 0.007 0.000 0.244 110 G HA3 -0.260 3.704 3.960 0.007 0.000 0.244 110 G C 0.031 174.777 174.900 -0.257 0.000 0.982 110 G CA -0.197 44.783 45.100 -0.200 0.000 0.641 110 G HN 0.206 nan 8.290 nan 0.000 0.527 111 F N 1.159 121.052 119.950 -0.095 0.000 2.440 111 F HA 0.410 4.942 4.527 0.007 0.000 0.323 111 F C 1.321 177.084 175.800 -0.062 0.000 1.192 111 F CA 0.332 58.282 58.000 -0.084 0.000 1.252 111 F CB 0.611 39.570 39.000 -0.069 0.000 1.214 111 F HN -0.001 nan 8.300 nan 0.000 0.578 112 D N 0.685 121.195 120.400 0.184 0.000 2.462 112 D HA 0.327 4.971 4.640 0.007 0.000 0.221 112 D C 0.427 176.799 176.300 0.119 0.000 1.173 112 D CA 0.289 54.344 54.000 0.091 0.000 0.831 112 D CB 0.699 41.530 40.800 0.052 0.000 1.001 112 D HN 0.651 nan 8.370 nan 0.000 0.499 113 G N 0.679 109.572 108.800 0.155 0.000 2.328 113 G HA2 0.316 4.281 3.960 0.007 0.000 0.299 113 G HA3 0.316 4.281 3.960 0.007 0.000 0.299 113 G C -2.229 172.763 174.900 0.153 0.000 1.435 113 G CA -0.918 44.282 45.100 0.167 0.000 0.865 113 G HN 0.064 nan 8.290 nan 0.000 0.601 114 L N 0.009 121.364 121.223 0.219 0.000 2.330 114 L HA 0.919 5.263 4.340 0.007 0.000 0.271 114 L C -1.013 175.912 176.870 0.092 0.000 1.013 114 L CA -0.667 54.259 54.840 0.142 0.000 0.816 114 L CB 2.252 44.447 42.059 0.225 0.000 1.287 114 L HN 0.652 nan 8.230 nan 0.000 0.435 115 D N 2.775 123.227 120.400 0.086 0.000 2.505 115 D HA 0.328 4.972 4.640 0.007 0.000 0.250 115 D C -1.302 175.084 176.300 0.143 0.000 1.164 115 D CA -0.200 53.857 54.000 0.095 0.000 0.870 115 D CB 0.940 41.827 40.800 0.145 0.000 1.160 115 D HN 0.512 nan 8.370 nan 0.000 0.549 116 L N 3.263 124.548 121.223 0.103 0.000 2.325 116 L HA 0.487 4.831 4.340 0.007 0.000 0.284 116 L C 0.681 177.610 176.870 0.098 0.000 1.089 116 L CA -0.518 54.397 54.840 0.124 0.000 0.836 116 L CB 1.121 43.225 42.059 0.074 0.000 1.184 116 L HN 0.591 nan 8.230 nan 0.000 0.444 117 A N 4.243 127.130 122.820 0.112 0.000 2.827 117 A HA 0.072 4.396 4.320 0.007 0.000 0.300 117 A C -0.105 177.434 177.584 -0.075 0.000 1.237 117 A CA -0.525 51.513 52.037 0.002 0.000 0.964 117 A CB -0.164 18.868 19.000 0.052 0.000 1.143 117 A HN 0.772 nan 8.150 nan 0.000 0.554 118 W N 1.624 122.687 121.300 -0.395 0.000 2.804 118 W HA 0.167 4.831 4.660 0.007 0.000 0.360 118 W C -0.722 175.589 176.519 -0.347 0.000 1.386 118 W CA -0.492 56.478 57.345 -0.623 0.000 1.407 118 W CB -0.368 28.365 29.460 -1.211 0.000 1.534 118 W HN 0.294 nan 8.180 nan 0.000 0.552 119 L N 9.865 131.115 121.223 0.045 0.000 2.448 119 L HA -0.037 4.308 4.340 0.007 0.000 0.278 119 L C -0.640 176.060 176.870 -0.284 0.000 1.201 119 L CA -0.161 54.431 54.840 -0.414 0.000 1.036 119 L CB -1.024 40.614 42.059 -0.702 0.000 1.325 119 L HN 0.285 nan 8.230 nan 0.000 0.441 120 Y N 0.990 121.291 120.300 0.002 0.000 2.805 120 Y HA -0.136 4.418 4.550 0.007 0.000 0.044 120 Y C -2.381 173.342 175.900 -0.296 0.000 2.040 120 Y CA -1.424 56.619 58.100 -0.095 0.000 1.187 120 Y CB -1.904 36.575 38.460 0.032 0.000 1.859 120 Y HN 0.469 nan 8.280 nan 0.000 0.293 121 P HA 0.508 nan 4.420 nan 0.000 0.276 121 P C 0.716 177.774 177.300 -0.402 0.000 1.244 121 P CA 0.189 62.782 63.100 -0.845 0.000 0.801 121 P CB 1.129 31.946 31.700 -1.472 0.000 1.006 122 G N 0.385 109.054 108.800 -0.217 0.000 2.522 122 G HA2 0.166 4.131 3.960 0.007 0.000 0.304 122 G HA3 0.166 4.131 3.960 0.007 0.000 0.304 122 G C 0.724 175.536 174.900 -0.147 0.000 1.210 122 G CA -0.557 44.473 45.100 -0.116 0.000 0.960 122 G HN 0.455 nan 8.290 nan 0.000 0.497 123 R N -0.476 119.965 120.500 -0.098 0.000 2.159 123 R HA -0.045 4.300 4.340 0.007 0.000 0.237 123 R C 1.986 178.240 176.300 -0.076 0.000 1.131 123 R CA 0.974 57.018 56.100 -0.093 0.000 0.982 123 R CB -0.096 30.167 30.300 -0.061 0.000 0.868 123 R HN 0.496 nan 8.270 nan 0.000 0.453 124 R N -0.253 120.226 120.500 -0.036 0.000 2.310 124 R HA 0.022 4.367 4.340 0.007 0.000 0.202 124 R C 0.348 176.676 176.300 0.046 0.000 0.933 124 R CA 0.363 56.468 56.100 0.009 0.000 1.054 124 R CB 0.344 30.674 30.300 0.050 0.000 0.985 124 R HN 0.285 nan 8.270 nan 0.000 0.489 125 D N 0.081 120.468 120.400 -0.022 0.000 2.454 125 D HA -0.028 4.616 4.640 0.007 0.000 0.219 125 D C 1.451 177.651 176.300 -0.167 0.000 1.081 125 D CA 0.150 54.158 54.000 0.012 0.000 0.867 125 D CB 0.391 41.158 40.800 -0.055 0.000 1.054 125 D HN 0.061 nan 8.370 nan 0.000 0.500 126 K N 1.769 122.019 120.400 -0.250 0.000 2.032 126 K HA -0.225 4.099 4.320 0.007 0.000 0.218 126 K C 2.096 178.568 176.600 -0.214 0.000 1.054 126 K CA 1.294 57.427 56.287 -0.258 0.000 0.941 126 K CB 0.092 32.472 32.500 -0.201 0.000 0.720 126 K HN -0.103 nan 8.250 nan 0.000 0.449 127 R N -0.366 119.970 120.500 -0.273 0.000 2.139 127 R HA -0.168 4.177 4.340 0.007 0.000 0.243 127 R C 2.018 178.131 176.300 -0.311 0.000 1.145 127 R CA 1.844 57.748 56.100 -0.326 0.000 0.976 127 R CB -0.246 29.785 30.300 -0.449 0.000 0.866 127 R HN 0.545 nan 8.270 nan 0.000 0.449 128 H N -0.391 118.695 119.070 0.026 0.000 2.497 128 H HA -0.015 4.545 4.556 0.007 0.000 0.282 128 H C 2.091 177.482 175.328 0.105 0.000 1.003 128 H CA 0.360 56.457 56.048 0.082 0.000 1.307 128 H CB -0.151 29.695 29.762 0.139 0.000 1.437 128 H HN 0.190 nan 8.280 nan 0.000 0.544 129 L N 0.865 122.160 121.223 0.120 0.000 1.989 129 L HA -0.204 4.140 4.340 0.007 0.000 0.211 129 L C 2.134 179.039 176.870 0.058 0.000 1.071 129 L CA 1.692 56.570 54.840 0.064 0.000 0.749 129 L CB -0.443 41.500 42.059 -0.194 0.000 0.890 129 L HN 0.204 nan 8.230 nan 0.000 0.431 130 T N 0.187 114.749 114.554 0.013 0.000 2.635 130 T HA -0.277 4.078 4.350 0.007 0.000 0.267 130 T C 1.886 176.606 174.700 0.034 0.000 1.040 130 T CA 1.572 63.689 62.100 0.030 0.000 1.156 130 T CB -0.556 68.319 68.868 0.012 0.000 0.863 130 T HN 0.579 nan 8.240 nan 0.000 0.430 131 A N 1.472 124.322 122.820 0.050 0.000 1.873 131 A HA -0.109 4.216 4.320 0.007 0.000 0.218 131 A C 2.289 179.897 177.584 0.040 0.000 1.193 131 A CA 1.819 53.888 52.037 0.053 0.000 0.629 131 A CB -1.046 18.024 19.000 0.116 0.000 0.826 131 A HN 0.400 nan 8.150 nan 0.000 0.447 132 L N -0.018 121.265 121.223 0.099 0.000 2.013 132 L HA -0.159 4.186 4.340 0.007 0.000 0.212 132 L C 2.452 179.332 176.870 0.018 0.000 1.073 132 L CA 2.255 57.161 54.840 0.110 0.000 0.753 132 L CB -0.652 41.534 42.059 0.213 0.000 0.890 132 L HN 0.188 nan 8.230 nan 0.000 0.432 133 V N -0.225 119.690 119.914 0.001 0.000 2.307 133 V HA -0.300 3.825 4.120 0.007 0.000 0.245 133 V C 2.617 178.597 176.094 -0.190 0.000 1.045 133 V CA 2.126 64.388 62.300 -0.062 0.000 1.024 133 V CB -0.761 31.067 31.823 0.008 0.000 0.651 133 V HN 0.535 nan 8.190 nan 0.000 0.449 134 K N 0.040 120.285 120.400 -0.257 0.000 2.032 134 K HA -0.251 4.074 4.320 0.007 0.000 0.209 134 K C 2.147 178.526 176.600 -0.368 0.000 1.048 134 K CA 2.108 58.037 56.287 -0.596 0.000 0.927 134 K CB -0.104 32.158 32.500 -0.397 0.000 0.712 134 K HN 0.547 nan 8.250 nan 0.000 0.441 135 E N 0.012 120.097 120.200 -0.191 0.000 2.046 135 E HA -0.181 4.173 4.350 0.007 0.000 0.190 135 E C 1.938 178.452 176.600 -0.144 0.000 0.982 135 E CA 1.324 57.650 56.400 -0.123 0.000 0.800 135 E CB -0.067 29.603 29.700 -0.050 0.000 0.756 135 E HN 0.220 nan 8.360 nan 0.000 0.449 136 M N 1.319 120.805 119.600 -0.189 0.000 2.108 136 M HA -0.221 4.264 4.480 0.007 0.000 0.261 136 M C 1.969 177.980 176.300 -0.481 0.000 1.066 136 M CA 1.681 56.783 55.300 -0.329 0.000 1.107 136 M CB -0.027 32.338 32.600 -0.393 0.000 1.356 136 M HN -0.181 nan 8.290 nan 0.000 0.406 137 K N 0.248 120.420 120.400 -0.381 0.000 2.097 137 K HA 0.014 4.338 4.320 0.007 0.000 0.206 137 K C 1.755 178.308 176.600 -0.078 0.000 1.049 137 K CA 1.876 58.007 56.287 -0.260 0.000 0.933 137 K CB -0.817 31.590 32.500 -0.155 0.000 0.717 137 K HN 0.396 nan 8.250 nan 0.000 0.442 138 A N 0.696 123.458 122.820 -0.096 0.000 1.877 138 A HA -0.178 4.146 4.320 0.007 0.000 0.216 138 A C 2.163 179.774 177.584 0.045 0.000 1.186 138 A CA 2.004 54.028 52.037 -0.022 0.000 0.620 138 A CB -0.811 18.158 19.000 -0.051 0.000 0.822 138 A HN 0.531 nan 8.150 nan 0.000 0.443 139 E N -0.537 119.696 120.200 0.054 0.000 2.085 139 E HA -0.178 4.177 4.350 0.007 0.000 0.194 139 E C 1.562 178.313 176.600 0.252 0.000 0.994 139 E CA 1.439 57.917 56.400 0.130 0.000 0.801 139 E CB -0.513 29.267 29.700 0.133 0.000 0.743 139 E HN 0.482 nan 8.360 nan 0.000 0.453 140 F N 0.634 120.569 119.950 -0.025 0.000 2.095 140 F HA -0.042 4.489 4.527 0.007 0.000 0.298 140 F C 2.421 178.219 175.800 -0.002 0.000 1.104 140 F CA 1.104 59.096 58.000 -0.013 0.000 1.232 140 F CB -1.342 37.651 39.000 -0.012 0.000 0.987 140 F HN 0.184 nan 8.300 nan 0.000 0.475 141 A N -0.358 122.578 122.820 0.194 0.000 1.902 141 A HA -0.208 4.116 4.320 0.007 0.000 0.217 141 A C 2.358 179.983 177.584 0.068 0.000 1.181 141 A CA 1.732 53.833 52.037 0.106 0.000 0.623 141 A CB -0.782 18.268 19.000 0.084 0.000 0.818 141 A HN 0.286 nan 8.150 nan 0.000 0.443 142 R N -0.510 120.031 120.500 0.067 0.000 2.091 142 R HA -0.161 4.184 4.340 0.007 0.000 0.238 142 R C 2.294 178.611 176.300 0.029 0.000 1.136 142 R CA 1.613 57.738 56.100 0.043 0.000 0.959 142 R CB -0.224 30.101 30.300 0.042 0.000 0.856 142 R HN 0.619 nan 8.270 nan 0.000 0.437 143 E N 0.240 120.457 120.200 0.029 0.000 2.118 143 E HA -0.197 4.157 4.350 0.007 0.000 0.195 143 E C 1.661 178.251 176.600 -0.016 0.000 0.992 143 E CA 1.379 57.775 56.400 -0.007 0.000 0.804 143 E CB -0.112 29.559 29.700 -0.048 0.000 0.741 143 E HN 0.443 nan 8.360 nan 0.000 0.458 144 A N 0.945 123.762 122.820 -0.006 0.000 2.084 144 A HA -0.241 4.084 4.320 0.007 0.000 0.221 144 A C 2.035 179.618 177.584 -0.001 0.000 1.161 144 A CA 1.573 53.606 52.037 -0.006 0.000 0.653 144 A CB -0.544 18.463 19.000 0.012 0.000 0.802 144 A HN 0.355 nan 8.150 nan 0.000 0.457 145 Q N -0.718 119.085 119.800 0.005 0.000 2.234 145 Q HA -0.111 4.234 4.340 0.007 0.000 0.206 145 Q C 2.045 178.044 176.000 -0.001 0.000 0.980 145 Q CA 1.137 56.943 55.803 0.005 0.000 0.869 145 Q CB -0.415 28.328 28.738 0.008 0.000 0.912 145 Q HN 0.705 nan 8.270 nan 0.000 0.436 146 A N 0.195 123.011 122.820 -0.007 0.000 2.277 146 A HA 0.131 4.456 4.320 0.007 0.000 0.208 146 A C 1.466 179.043 177.584 -0.013 0.000 1.202 146 A CA 0.902 52.932 52.037 -0.011 0.000 0.762 146 A CB -0.773 18.216 19.000 -0.017 0.000 0.770 146 A HN 0.507 nan 8.150 nan 0.000 0.487 147 G N -2.068 106.726 108.800 -0.010 0.000 2.141 147 G HA2 -0.191 3.773 3.960 0.007 0.000 0.242 147 G HA3 -0.191 3.773 3.960 0.007 0.000 0.242 147 G C 0.391 175.283 174.900 -0.014 0.000 0.982 147 G CA 0.783 45.877 45.100 -0.010 0.000 0.662 147 G HN 1.211 nan 8.290 nan 0.000 0.527 148 T N -0.866 113.676 114.554 -0.019 0.000 2.926 148 T HA 0.572 4.927 4.350 0.007 0.000 0.289 148 T C 0.171 174.858 174.700 -0.022 0.000 1.054 148 T CA 0.224 62.309 62.100 -0.024 0.000 1.015 148 T CB 1.617 70.464 68.868 -0.035 0.000 1.167 148 T HN 0.408 nan 8.240 nan 0.000 0.526 149 E N 1.708 121.895 120.200 -0.023 0.000 2.529 149 E HA 0.051 4.406 4.350 0.007 0.000 0.259 149 E C 0.223 176.810 176.600 -0.022 0.000 0.966 149 E CA 0.168 56.559 56.400 -0.015 0.000 0.937 149 E CB 0.381 30.072 29.700 -0.015 0.000 0.923 149 E HN 0.432 nan 8.360 nan 0.000 0.468 150 R N 4.639 125.138 120.500 -0.002 0.000 2.491 150 R HA 0.126 4.470 4.340 0.007 0.000 0.283 150 R C -0.245 176.054 176.300 -0.002 0.000 1.072 150 R CA -0.416 55.683 56.100 -0.001 0.000 1.048 150 R CB 0.324 30.650 30.300 0.044 0.000 0.983 150 R HN 0.610 nan 8.270 nan 0.000 0.450 151 L N 4.765 125.933 121.223 -0.091 0.000 2.467 151 L HA 0.117 4.461 4.340 0.007 0.000 0.270 151 L C 0.210 177.178 176.870 0.163 0.000 1.205 151 L CA -0.070 54.706 54.840 -0.107 0.000 0.828 151 L CB 0.468 42.175 42.059 -0.585 0.000 1.101 151 L HN 0.494 nan 8.230 nan 0.000 0.479 152 L N 3.181 124.523 121.223 0.199 0.000 2.334 152 L HA 0.403 4.747 4.340 0.007 0.000 0.277 152 L C -0.551 176.470 176.870 0.251 0.000 1.075 152 L CA -0.486 54.488 54.840 0.223 0.000 0.804 152 L CB 1.519 43.705 42.059 0.211 0.000 1.174 152 L HN 0.355 nan 8.230 nan 0.000 0.438 153 L N 3.325 124.605 121.223 0.095 0.000 2.372 153 L HA 0.598 4.942 4.340 0.007 0.000 0.274 153 L C -0.199 176.529 176.870 -0.236 0.000 0.988 153 L CA 0.225 55.032 54.840 -0.055 0.000 0.833 153 L CB 1.600 43.551 42.059 -0.180 0.000 1.236 153 L HN 0.728 nan 8.230 nan 0.000 0.410 154 S N 3.546 119.057 115.700 -0.315 0.000 2.740 154 S HA 1.045 5.519 4.470 0.007 0.000 0.300 154 S C -0.843 173.620 174.600 -0.228 0.000 1.147 154 S CA -0.239 57.633 58.200 -0.546 0.000 0.871 154 S CB 1.917 64.346 63.200 -1.284 0.000 1.173 154 S HN 1.284 nan 8.310 nan 0.000 0.510 155 A N -0.017 122.710 122.820 -0.154 0.000 2.540 155 A HA 0.827 5.152 4.320 0.007 0.000 0.297 155 A C -0.548 177.063 177.584 0.045 0.000 1.056 155 A CA -0.377 51.650 52.037 -0.016 0.000 0.700 155 A CB 1.032 20.020 19.000 -0.020 0.000 1.280 155 A HN 1.855 nan 8.150 nan 0.000 0.398 156 A N 1.780 124.645 122.820 0.075 0.000 2.310 156 A HA 0.600 4.925 4.320 0.007 0.000 0.300 156 A C -0.211 177.365 177.584 -0.015 0.000 1.269 156 A CA -0.190 51.884 52.037 0.061 0.000 0.909 156 A CB -0.189 18.834 19.000 0.039 0.000 1.144 156 A HN 1.251 nan 8.150 nan 0.000 0.540 157 V N 2.313 122.185 119.914 -0.069 0.000 2.667 157 V HA 0.484 4.609 4.120 0.007 0.000 0.308 157 V C 0.893 176.892 176.094 -0.157 0.000 1.048 157 V CA -0.540 61.627 62.300 -0.222 0.000 0.928 157 V CB 1.929 33.508 31.823 -0.406 0.000 1.004 157 V HN 0.953 nan 8.190 nan 0.000 0.444 158 S N 2.240 117.860 115.700 -0.133 0.000 2.585 158 S HA 0.469 4.944 4.470 0.007 0.000 0.273 158 S C 0.805 175.319 174.600 -0.144 0.000 1.339 158 S CA 0.218 58.391 58.200 -0.045 0.000 1.028 158 S CB 1.261 64.429 63.200 -0.053 0.000 0.906 158 S HN 1.082 nan 8.310 nan 0.000 0.528 159 A N 3.176 125.917 122.820 -0.132 0.000 2.500 159 A HA 0.491 4.816 4.320 0.007 0.000 0.267 159 A C 0.798 178.457 177.584 0.124 0.000 1.290 159 A CA 0.032 52.057 52.037 -0.020 0.000 0.928 159 A CB -0.404 18.558 19.000 -0.063 0.000 1.066 159 A HN 0.929 nan 8.150 nan 0.000 0.516 160 G N -0.008 108.818 108.800 0.043 0.000 2.356 160 G HA2 0.354 4.318 3.960 0.007 0.000 0.312 160 G HA3 0.354 4.318 3.960 0.007 0.000 0.312 160 G C 0.669 175.622 174.900 0.089 0.000 1.096 160 G CA -0.172 44.993 45.100 0.108 0.000 0.950 160 G HN 0.361 nan 8.290 nan 0.000 0.428 161 K N 2.470 122.929 120.400 0.098 0.000 2.023 161 K HA -0.262 4.062 4.320 0.007 0.000 0.227 161 K C 2.169 178.763 176.600 -0.010 0.000 1.054 161 K CA 1.909 58.181 56.287 -0.025 0.000 0.977 161 K CB -0.244 32.029 32.500 -0.379 0.000 0.733 161 K HN 0.605 nan 8.250 nan 0.000 0.451 162 I N 0.659 121.186 120.570 -0.072 0.000 2.151 162 I HA -0.322 3.852 4.170 0.007 0.000 0.243 162 I C 2.598 178.704 176.117 -0.019 0.000 1.080 162 I CA 1.388 62.654 61.300 -0.058 0.000 1.339 162 I CB -0.584 37.373 38.000 -0.072 0.000 1.039 162 I HN 0.386 nan 8.210 nan 0.000 0.409 163 A N 1.362 124.172 122.820 -0.018 0.000 1.883 163 A HA -0.199 4.125 4.320 0.007 0.000 0.217 163 A C 2.310 179.970 177.584 0.126 0.000 1.186 163 A CA 1.783 53.813 52.037 -0.012 0.000 0.624 163 A CB -0.881 18.058 19.000 -0.101 0.000 0.822 163 A HN 0.412 nan 8.150 nan 0.000 0.444 164 I N -0.289 120.383 120.570 0.169 0.000 2.179 164 I HA -0.233 3.942 4.170 0.007 0.000 0.242 164 I C 1.912 178.153 176.117 0.207 0.000 1.088 164 I CA 1.559 63.022 61.300 0.270 0.000 1.357 164 I CB -0.604 37.496 38.000 0.166 0.000 1.051 164 I HN 0.246 nan 8.210 nan 0.000 0.409 165 D N 0.538 121.019 120.400 0.135 0.000 2.144 165 D HA -0.180 4.465 4.640 0.007 0.000 0.199 165 D C 2.195 178.504 176.300 0.014 0.000 0.984 165 D CA 1.008 55.054 54.000 0.076 0.000 0.834 165 D CB -0.263 40.571 40.800 0.057 0.000 0.955 165 D HN 0.263 nan 8.370 nan 0.000 0.465 166 R N 0.063 120.557 120.500 -0.009 0.000 2.070 166 R HA -0.076 4.268 4.340 0.007 0.000 0.232 166 R C 1.588 177.811 176.300 -0.129 0.000 1.138 166 R CA 1.730 57.791 56.100 -0.065 0.000 0.936 166 R CB -0.187 30.067 30.300 -0.077 0.000 0.839 166 R HN 0.182 nan 8.270 nan 0.000 0.429 167 G N -1.358 107.310 108.800 -0.220 0.000 3.969 167 G HA2 0.179 4.143 3.960 0.007 0.000 0.291 167 G HA3 0.179 4.143 3.960 0.007 0.000 0.291 167 G C -0.978 173.559 174.900 -0.606 0.000 1.016 167 G CA -0.333 44.505 45.100 -0.437 0.000 0.819 167 G HN 0.124 nan 8.290 nan 0.000 0.493 168 Y N -0.009 120.208 120.300 -0.137 0.000 2.391 168 Y HA 0.419 4.974 4.550 0.007 0.000 0.341 168 Y C -0.580 175.256 175.900 -0.106 0.000 0.965 168 Y CA -1.516 56.504 58.100 -0.132 0.000 1.067 168 Y CB 2.393 40.785 38.460 -0.113 0.000 1.199 168 Y HN -0.039 nan 8.280 nan 0.000 0.450 169 D N 4.022 124.453 120.400 0.051 0.000 3.139 169 D HA 0.152 4.796 4.640 0.007 0.000 0.268 169 D C 1.278 177.579 176.300 0.001 0.000 1.322 169 D CA 0.115 54.116 54.000 0.003 0.000 0.940 169 D CB 0.088 40.876 40.800 -0.020 0.000 1.050 169 D HN 0.444 nan 8.370 nan 0.000 0.503 170 I N 1.309 121.877 120.570 -0.003 0.000 2.130 170 I HA -0.387 3.787 4.170 0.007 0.000 0.241 170 I C 2.396 178.476 176.117 -0.062 0.000 1.023 170 I CA 1.457 62.729 61.300 -0.048 0.000 1.293 170 I CB -1.631 36.310 38.000 -0.097 0.000 1.001 170 I HN 0.235 nan 8.210 nan 0.000 0.407 171 A N -0.173 122.605 122.820 -0.071 0.000 2.042 171 A HA -0.244 4.080 4.320 0.007 0.000 0.222 171 A C 2.216 179.756 177.584 -0.074 0.000 1.167 171 A CA 1.623 53.616 52.037 -0.074 0.000 0.649 171 A CB -0.381 18.578 19.000 -0.069 0.000 0.809 171 A HN 0.551 nan 8.150 nan 0.000 0.457 172 Q N -0.264 119.504 119.800 -0.053 0.000 1.967 172 Q HA -0.039 4.306 4.340 0.007 0.000 0.196 172 Q C 2.333 178.296 176.000 -0.061 0.000 0.978 172 Q CA 1.401 57.176 55.803 -0.047 0.000 0.833 172 Q CB -0.817 27.928 28.738 0.011 0.000 0.898 172 Q HN 0.881 nan 8.270 nan 0.000 0.446 173 I N -0.881 119.697 120.570 0.014 0.000 2.502 173 I HA -0.217 3.957 4.170 0.007 0.000 0.258 173 I C 1.869 177.970 176.117 -0.027 0.000 1.172 173 I CA 1.309 62.636 61.300 0.045 0.000 1.430 173 I CB -0.453 37.576 38.000 0.050 0.000 1.086 173 I HN -0.107 nan 8.210 nan 0.000 0.440 174 S N 1.571 117.232 115.700 -0.065 0.000 2.419 174 S HA -0.151 4.324 4.470 0.007 0.000 0.233 174 S C 2.007 176.546 174.600 -0.101 0.000 1.016 174 S CA 1.710 59.867 58.200 -0.071 0.000 0.974 174 S CB -0.419 62.737 63.200 -0.073 0.000 0.786 174 S HN 0.700 nan 8.310 nan 0.000 0.492 175 R N 0.040 120.420 120.500 -0.199 0.000 2.246 175 R HA 0.110 4.455 4.340 0.007 0.000 0.199 175 R C 1.301 177.421 176.300 -0.299 0.000 0.984 175 R CA 0.941 56.877 56.100 -0.274 0.000 1.015 175 R CB -0.326 29.752 30.300 -0.371 0.000 0.930 175 R HN 0.406 nan 8.270 nan 0.000 0.475 176 H N 0.631 119.684 119.070 -0.028 0.000 2.557 176 H HA 0.276 4.837 4.556 0.007 0.000 0.281 176 H C 0.734 176.030 175.328 -0.052 0.000 0.990 176 H CA -0.045 55.981 56.048 -0.037 0.000 1.278 176 H CB 0.318 30.052 29.762 -0.047 0.000 1.451 176 H HN 0.034 nan 8.280 nan 0.000 0.516 177 L N 1.580 122.828 121.223 0.041 0.000 2.452 177 L HA 0.009 4.354 4.340 0.007 0.000 0.267 177 L C 1.365 178.213 176.870 -0.036 0.000 1.188 177 L CA -0.094 54.725 54.840 -0.035 0.000 0.821 177 L CB 0.864 42.885 42.059 -0.063 0.000 1.102 177 L HN 0.054 nan 8.230 nan 0.000 0.470 178 D N 1.250 121.597 120.400 -0.087 0.000 2.183 178 D HA 0.050 4.694 4.640 0.007 0.000 0.205 178 D C -0.206 176.153 176.300 0.098 0.000 0.962 178 D CA 1.234 55.234 54.000 0.000 0.000 0.849 178 D CB 0.431 41.238 40.800 0.012 0.000 0.978 178 D HN 0.360 nan 8.370 nan 0.000 0.488 179 F N -1.334 118.621 119.950 0.008 0.000 2.703 179 F HA 0.482 5.013 4.527 0.007 0.000 0.308 179 F C -1.727 174.077 175.800 0.006 0.000 1.126 179 F CA -1.285 56.712 58.000 -0.005 0.000 0.959 179 F CB 0.940 39.920 39.000 -0.033 0.000 1.297 179 F HN -0.392 nan 8.300 nan 0.000 0.441 180 I N 2.486 123.211 120.570 0.258 0.000 2.382 180 I HA 0.335 4.510 4.170 0.007 0.000 0.286 180 I C -0.621 175.621 176.117 0.209 0.000 1.002 180 I CA -0.747 60.639 61.300 0.143 0.000 1.135 180 I CB 1.991 40.014 38.000 0.038 0.000 1.288 180 I HN 0.624 nan 8.210 nan 0.000 0.448 181 S N 7.199 123.032 115.700 0.222 0.000 2.430 181 S HA 0.427 4.901 4.470 0.007 0.000 0.289 181 S C -0.075 174.585 174.600 0.101 0.000 1.143 181 S CA -0.528 57.804 58.200 0.220 0.000 1.067 181 S CB 0.565 63.965 63.200 0.334 0.000 0.964 181 S HN 0.388 nan 8.310 nan 0.000 0.485 182 L N 4.421 125.688 121.223 0.074 0.000 2.315 182 L HA 0.272 4.616 4.340 0.007 0.000 0.283 182 L C -0.023 176.802 176.870 -0.075 0.000 1.089 182 L CA -0.370 54.468 54.840 -0.003 0.000 0.833 182 L CB 0.437 42.515 42.059 0.031 0.000 1.170 182 L HN 0.546 nan 8.230 nan 0.000 0.442 183 L N 4.701 125.807 121.223 -0.196 0.000 2.388 183 L HA 0.028 4.372 4.340 0.007 0.000 0.252 183 L C 0.780 177.251 176.870 -0.665 0.000 1.357 183 L CA -0.084 54.448 54.840 -0.513 0.000 1.214 183 L CB -0.705 41.146 42.059 -0.347 0.000 1.392 183 L HN 0.652 nan 8.230 nan 0.000 0.432 184 T N -2.115 112.140 114.554 -0.498 0.000 3.419 184 T HA 0.199 4.554 4.350 0.007 0.000 0.228 184 T C 0.291 174.914 174.700 -0.127 0.000 0.939 184 T CA -0.354 61.581 62.100 -0.275 0.000 0.992 184 T CB -0.589 68.343 68.868 0.107 0.000 1.186 184 T HN 0.559 nan 8.240 nan 0.000 0.612 185 Y N -2.391 117.826 120.300 -0.137 0.000 2.991 185 Y HA 0.446 5.000 4.550 0.007 0.000 0.289 185 Y C 0.164 176.144 175.900 0.133 0.000 1.008 185 Y CA -1.279 56.888 58.100 0.112 0.000 1.266 185 Y CB -0.179 38.399 38.460 0.198 0.000 1.401 185 Y HN 0.326 nan 8.280 nan 0.000 0.587 186 D N 0.567 120.896 120.400 -0.119 0.000 2.895 186 D HA 0.188 4.833 4.640 0.007 0.000 0.258 186 D C 0.238 176.553 176.300 0.025 0.000 1.311 186 D CA 0.013 54.048 54.000 0.060 0.000 0.843 186 D CB -0.075 40.754 40.800 0.049 0.000 1.055 186 D HN 0.215 nan 8.370 nan 0.000 0.486 187 F N 0.212 120.317 119.950 0.259 0.000 2.149 187 F HA 0.006 4.537 4.527 0.007 0.000 0.294 187 F C 1.646 177.584 175.800 0.230 0.000 1.095 187 F CA 0.512 58.637 58.000 0.209 0.000 1.276 187 F CB -0.715 38.391 39.000 0.176 0.000 1.023 187 F HN 0.207 nan 8.300 nan 0.000 0.480 188 H N 0.807 120.109 119.070 0.387 0.000 2.929 188 H HA 0.152 4.712 4.556 0.007 0.000 0.317 188 H C 0.373 175.812 175.328 0.185 0.000 1.031 188 H CA 0.137 56.331 56.048 0.243 0.000 1.466 188 H CB 0.592 30.515 29.762 0.269 0.000 1.482 188 H HN 0.240 nan 8.280 nan 0.000 0.561 189 G N 3.113 111.628 108.800 -0.474 0.000 2.299 189 G HA2 0.180 4.144 3.960 0.007 0.000 0.256 189 G HA3 0.180 4.144 3.960 0.007 0.000 0.256 189 G C 0.874 175.549 174.900 -0.375 0.000 1.259 189 G CA 0.119 44.984 45.100 -0.392 0.000 0.943 189 G HN 0.821 nan 8.290 nan 0.000 0.479 190 A N 3.705 126.566 122.820 0.069 0.000 2.235 190 A HA 0.075 4.399 4.320 0.007 0.000 0.208 190 A C 1.738 179.397 177.584 0.125 0.000 1.172 190 A CA 0.938 53.051 52.037 0.127 0.000 0.786 190 A CB -0.376 18.727 19.000 0.171 0.000 0.804 190 A HN 0.957 nan 8.150 nan 0.000 0.479 191 W N -1.305 119.983 121.300 -0.019 0.000 2.588 191 W HA 0.339 5.004 4.660 0.008 0.000 0.277 191 W C 0.250 176.743 176.519 -0.044 0.000 1.221 191 W CA -0.186 57.144 57.345 -0.024 0.000 1.355 191 W CB -0.210 29.232 29.460 -0.030 0.000 1.083 191 W HN 0.001 nan 8.180 nan 0.000 0.581 192 R N 2.361 122.464 120.500 -0.662 0.000 2.711 192 R HA 0.171 4.516 4.340 0.007 0.000 0.284 192 R C -0.104 175.943 176.300 -0.422 0.000 0.968 192 R CA -0.802 54.972 56.100 -0.544 0.000 0.924 192 R CB 1.625 31.398 30.300 -0.879 0.000 1.162 192 R HN 0.200 nan 8.270 nan 0.000 0.465 193 Q N 1.028 120.667 119.800 -0.268 0.000 2.276 193 Q HA 0.282 4.626 4.340 0.007 0.000 0.267 193 Q C -0.954 174.865 176.000 -0.302 0.000 1.135 193 Q CA 0.099 55.752 55.803 -0.250 0.000 0.910 193 Q CB 0.138 28.781 28.738 -0.158 0.000 1.271 193 Q HN 0.587 nan 8.270 nan 0.000 0.417 194 T N -1.037 113.277 114.554 -0.399 0.000 3.402 194 T HA 0.098 4.453 4.350 0.007 0.000 0.413 194 T C -0.481 173.849 174.700 -0.616 0.000 1.695 194 T CA -1.035 60.818 62.100 -0.411 0.000 1.127 194 T CB 0.085 68.782 68.868 -0.285 0.000 1.562 194 T HN 0.356 nan 8.240 nan 0.000 0.470 195 V N 1.902 121.356 119.914 -0.767 0.000 2.673 195 V HA 0.586 4.710 4.120 0.007 0.000 0.303 195 V C 1.029 176.601 176.094 -0.869 0.000 1.046 195 V CA 1.736 63.344 62.300 -1.153 0.000 1.126 195 V CB 0.906 31.864 31.823 -1.442 0.000 0.934 195 V HN 1.424 nan 8.190 nan 0.000 0.487 196 G N 3.594 111.836 108.800 -0.931 0.000 2.667 196 G HA2 0.341 4.305 3.960 0.007 0.000 0.294 196 G HA3 0.341 4.305 3.960 0.007 0.000 0.294 196 G C -1.646 173.119 174.900 -0.225 0.000 1.467 196 G CA -0.669 44.065 45.100 -0.611 0.000 0.852 196 G HN 0.658 nan 8.290 nan 0.000 0.521 197 H N 0.338 119.413 119.070 0.008 0.000 2.527 197 H HA 0.241 4.802 4.556 0.008 0.000 0.321 197 H C 1.476 176.896 175.328 0.154 0.000 1.087 197 H CA 0.171 56.305 56.048 0.144 0.000 1.337 197 H CB 1.402 31.243 29.762 0.131 0.000 1.440 197 H HN 0.821 nan 8.280 nan 0.000 0.490 198 H N 1.162 120.438 119.070 0.344 0.000 2.470 198 H HA 0.011 4.571 4.556 0.007 0.000 0.289 198 H C 0.596 176.243 175.328 0.533 0.000 1.033 198 H CA 0.762 57.063 56.048 0.422 0.000 1.331 198 H CB 0.342 30.265 29.762 0.269 0.000 1.414 198 H HN 0.294 nan 8.280 nan 0.000 0.545 199 S N -0.116 115.693 115.700 0.182 0.000 2.272 199 S HA 0.409 4.883 4.470 0.007 0.000 0.207 199 S C -3.017 171.592 174.600 0.015 0.000 1.336 199 S CA -1.502 56.860 58.200 0.270 0.000 1.259 199 S CB 0.609 63.934 63.200 0.209 0.000 1.130 199 S HN 0.079 nan 8.310 nan 0.000 0.444 200 P HA 0.173 nan 4.420 nan 0.000 0.272 200 P C 0.714 177.865 177.300 -0.247 0.000 1.223 200 P CA -0.640 62.314 63.100 -0.243 0.000 0.784 200 P CB 0.722 32.293 31.700 -0.214 0.000 0.923 201 L N 1.737 122.767 121.223 -0.323 0.000 2.221 201 L HA 0.361 4.706 4.340 0.007 0.000 0.202 201 L C 0.071 176.532 176.870 -0.682 0.000 1.074 201 L CA 1.570 56.088 54.840 -0.536 0.000 0.795 201 L CB -0.248 41.426 42.059 -0.642 0.000 0.960 201 L HN 0.139 nan 8.230 nan 0.000 0.458 202 F N -0.105 119.723 119.950 -0.204 0.000 2.556 202 F HA 0.407 4.939 4.527 0.007 0.000 0.327 202 F C 1.540 177.235 175.800 -0.175 0.000 1.059 202 F CA -0.948 56.950 58.000 -0.169 0.000 0.953 202 F CB 1.079 40.011 39.000 -0.113 0.000 1.227 202 F HN -0.069 nan 8.300 nan 0.000 0.478 203 R N 1.309 121.874 120.500 0.110 0.000 2.174 203 R HA -0.011 4.333 4.340 0.007 0.000 0.253 203 R C 0.533 176.782 176.300 -0.086 0.000 1.165 203 R CA 1.029 57.102 56.100 -0.045 0.000 0.984 203 R CB -1.064 29.212 30.300 -0.040 0.000 0.873 203 R HN 0.986 nan 8.270 nan 0.000 0.456 204 G N 1.918 110.693 108.800 -0.042 0.000 2.905 204 G HA2 -0.227 3.737 3.960 0.007 0.000 0.245 204 G HA3 -0.227 3.737 3.960 0.007 0.000 0.245 204 G C -0.366 174.485 174.900 -0.082 0.000 1.004 204 G CA 0.021 45.076 45.100 -0.075 0.000 1.089 204 G HN 0.384 nan 8.290 nan 0.000 0.456 205 N N 0.146 118.807 118.700 -0.065 0.000 2.760 205 N HA -0.018 4.726 4.740 0.007 0.000 0.200 205 N C 1.972 177.446 175.510 -0.060 0.000 1.306 205 N CA 1.575 54.586 53.050 -0.065 0.000 0.957 205 N CB 0.120 38.573 38.487 -0.057 0.000 1.041 205 N HN 0.519 nan 8.380 nan 0.000 0.448 206 S N -1.743 113.916 115.700 -0.068 0.000 2.549 206 S HA 0.136 4.611 4.470 0.007 0.000 0.225 206 S C -0.406 174.146 174.600 -0.081 0.000 1.039 206 S CA -0.383 57.780 58.200 -0.062 0.000 0.942 206 S CB 0.383 63.556 63.200 -0.045 0.000 0.881 206 S HN 0.227 nan 8.310 nan 0.000 0.503 207 D N 1.198 121.534 120.400 -0.106 0.000 2.440 207 D HA 0.519 5.163 4.640 0.007 0.000 0.252 207 D C 0.953 177.173 176.300 -0.134 0.000 1.180 207 D CA 0.133 54.063 54.000 -0.116 0.000 0.894 207 D CB 1.765 42.487 40.800 -0.131 0.000 1.111 207 D HN 0.239 nan 8.370 nan 0.000 0.544 208 A N 3.135 125.883 122.820 -0.119 0.000 1.879 208 A HA -0.201 4.124 4.320 0.007 0.000 0.222 208 A C 1.416 178.890 177.584 -0.184 0.000 1.368 208 A CA 1.472 53.429 52.037 -0.134 0.000 0.707 208 A CB -0.616 18.323 19.000 -0.102 0.000 0.846 208 A HN 0.502 nan 8.150 nan 0.000 0.468 209 S N -0.949 114.654 115.700 -0.162 0.000 2.579 209 S HA 0.427 4.902 4.470 0.007 0.000 0.275 209 S C 0.549 175.005 174.600 -0.239 0.000 1.345 209 S CA 0.750 58.836 58.200 -0.190 0.000 1.031 209 S CB -0.483 62.652 63.200 -0.108 0.000 0.892 209 S HN 2.379 nan 8.310 nan 0.000 0.529 213 F N 0.923 120.548 119.950 -0.541 0.000 2.811 213 F HA 0.464 4.996 4.527 0.007 0.000 0.301 213 F C 0.225 175.855 175.800 -0.283 0.000 1.151 213 F CA 0.081 57.689 58.000 -0.653 0.000 1.412 213 F CB 0.403 39.114 39.000 -0.481 0.000 1.113 213 F HN -0.102 nan 8.300 nan 0.000 0.579 214 S N 1.906 117.472 115.700 -0.224 0.000 2.665 214 S HA 0.447 4.921 4.470 0.007 0.000 0.230 214 S C -0.617 173.414 174.600 -0.950 0.000 1.326 214 S CA -0.608 57.326 58.200 -0.444 0.000 1.055 214 S CB -0.540 62.593 63.200 -0.112 0.000 1.178 214 S HN 0.544 nan 8.310 nan 0.000 0.489 215 N N -0.693 117.155 118.700 -1.419 0.000 4.059 215 N HA 0.332 5.076 4.740 0.007 0.000 0.212 215 N C 0.298 175.488 175.510 -0.535 0.000 1.159 215 N CA -0.472 51.968 53.050 -1.016 0.000 0.967 215 N CB 0.126 38.350 38.487 -0.439 0.000 1.589 215 N HN 0.062 nan 8.380 nan 0.000 0.549 216 A N 0.664 123.365 122.820 -0.198 0.000 1.884 216 A HA -0.334 3.990 4.320 0.007 0.000 0.219 216 A C 1.679 179.231 177.584 -0.054 0.000 1.197 216 A CA 2.382 54.430 52.037 0.018 0.000 0.637 216 A CB -1.081 17.849 19.000 -0.117 0.000 0.827 216 A HN 0.916 nan 8.150 nan 0.000 0.450 217 D N -1.777 118.474 120.400 -0.248 0.000 2.126 217 D HA -0.250 4.394 4.640 0.007 0.000 0.190 217 D C 1.795 178.220 176.300 0.209 0.000 1.001 217 D CA 2.087 56.065 54.000 -0.037 0.000 0.841 217 D CB -0.344 40.491 40.800 0.059 0.000 0.949 217 D HN 0.561 nan 8.370 nan 0.000 0.446 218 Y N 1.107 121.447 120.300 0.065 0.000 2.200 218 Y HA -0.081 4.473 4.550 0.008 0.000 0.290 218 Y C 2.367 178.377 175.900 0.184 0.000 1.137 218 Y CA 1.924 60.098 58.100 0.123 0.000 1.163 218 Y CB -0.625 37.884 38.460 0.083 0.000 0.988 218 Y HN 0.076 nan 8.280 nan 0.000 0.518 219 A N -0.135 122.865 122.820 0.300 0.000 1.859 219 A HA -0.271 4.053 4.320 0.007 0.000 0.218 219 A C 2.333 180.013 177.584 0.160 0.000 1.209 219 A CA 2.973 55.176 52.037 0.276 0.000 0.639 219 A CB -1.523 17.690 19.000 0.356 0.000 0.835 219 A HN 0.321 nan 8.150 nan 0.000 0.450 220 V N 0.035 120.053 119.914 0.174 0.000 2.231 220 V HA -0.313 3.812 4.120 0.007 0.000 0.248 220 V C 2.770 178.911 176.094 0.078 0.000 1.054 220 V CA 2.623 65.013 62.300 0.149 0.000 1.015 220 V CB -1.304 30.675 31.823 0.259 0.000 0.638 220 V HN 0.593 nan 8.190 nan 0.000 0.444 221 S N -1.192 114.557 115.700 0.082 0.000 2.365 221 S HA -0.283 4.192 4.470 0.007 0.000 0.225 221 S C 1.889 176.461 174.600 -0.047 0.000 1.039 221 S CA 2.276 60.487 58.200 0.018 0.000 1.033 221 S CB -0.558 62.658 63.200 0.027 0.000 0.887 221 S HN 0.647 nan 8.310 nan 0.000 0.447 222 Y N 1.875 121.985 120.300 -0.316 0.000 2.145 222 Y HA -0.097 4.458 4.550 0.008 0.000 0.286 222 Y C 2.312 178.116 175.900 -0.161 0.000 1.145 222 Y CA 1.172 59.066 58.100 -0.344 0.000 1.148 222 Y CB -0.462 37.688 38.460 -0.518 0.000 0.981 222 Y HN 0.105 nan 8.280 nan 0.000 0.507 223 M N -0.183 119.340 119.600 -0.128 0.000 2.082 223 M HA -0.263 4.222 4.480 0.007 0.000 0.258 223 M C 2.301 178.500 176.300 -0.168 0.000 1.069 223 M CA 1.674 56.875 55.300 -0.165 0.000 1.102 223 M CB -1.504 31.060 32.600 -0.060 0.000 1.336 223 M HN 0.348 nan 8.290 nan 0.000 0.404 224 L N -1.248 119.913 121.223 -0.103 0.000 2.042 224 L HA -0.249 4.096 4.340 0.007 0.000 0.210 224 L C 2.818 179.620 176.870 -0.113 0.000 1.076 224 L CA 1.173 55.963 54.840 -0.083 0.000 0.749 224 L CB -0.841 41.192 42.059 -0.044 0.000 0.893 224 L HN 0.305 nan 8.230 nan 0.000 0.432 225 R N 0.405 120.817 120.500 -0.146 0.000 2.082 225 R HA -0.151 4.193 4.340 0.007 0.000 0.234 225 R C 2.117 178.299 176.300 -0.196 0.000 1.136 225 R CA 1.399 57.410 56.100 -0.149 0.000 0.935 225 R CB -0.620 29.592 30.300 -0.147 0.000 0.842 225 R HN 0.236 nan 8.270 nan 0.000 0.430 226 L N -0.430 120.598 121.223 -0.323 0.000 2.450 226 L HA -0.121 4.224 4.340 0.007 0.000 0.225 226 L C 1.687 178.455 176.870 -0.171 0.000 1.145 226 L CA 2.097 56.767 54.840 -0.284 0.000 0.801 226 L CB -1.243 40.591 42.059 -0.376 0.000 0.924 226 L HN 0.648 nan 8.230 nan 0.000 0.447 227 G N -2.262 106.454 108.800 -0.139 0.000 2.316 227 G HA2 -0.173 3.792 3.960 0.007 0.000 0.203 227 G HA3 -0.173 3.792 3.960 0.007 0.000 0.203 227 G C 0.618 175.467 174.900 -0.084 0.000 0.999 227 G CA -0.008 45.033 45.100 -0.098 0.000 0.649 227 G HN 0.641 nan 8.290 nan 0.000 0.489 228 A N 1.940 124.705 122.820 -0.091 0.000 2.553 228 A HA 0.518 4.842 4.320 0.007 0.000 0.258 228 A C -1.567 175.989 177.584 -0.046 0.000 1.069 228 A CA 0.249 52.247 52.037 -0.066 0.000 0.767 228 A CB -0.291 18.669 19.000 -0.067 0.000 0.997 228 A HN 0.231 nan 8.150 nan 0.000 0.512 229 P HA 0.196 nan 4.420 nan 0.000 0.268 229 P C 0.848 178.143 177.300 -0.008 0.000 1.204 229 P CA 0.507 63.594 63.100 -0.022 0.000 0.768 229 P CB 1.023 32.712 31.700 -0.018 0.000 0.842 230 A N 3.967 126.783 122.820 -0.007 0.000 2.024 230 A HA -0.217 4.107 4.320 0.007 0.000 0.220 230 A C 1.528 179.124 177.584 0.019 0.000 1.164 230 A CA 1.930 53.970 52.037 0.004 0.000 0.643 230 A CB -1.276 17.723 19.000 -0.003 0.000 0.806 230 A HN 0.729 nan 8.150 nan 0.000 0.451 231 N N -1.358 117.350 118.700 0.014 0.000 2.461 231 N HA 0.019 4.764 4.740 0.007 0.000 0.188 231 N C 0.923 176.457 175.510 0.040 0.000 1.134 231 N CA 0.820 53.882 53.050 0.021 0.000 0.878 231 N CB 0.013 38.503 38.487 0.006 0.000 0.972 231 N HN 0.458 nan 8.380 nan 0.000 0.456 232 K N -0.472 119.956 120.400 0.047 0.000 2.412 232 K HA 0.270 4.594 4.320 0.007 0.000 0.202 232 K C -0.056 176.606 176.600 0.103 0.000 1.102 232 K CA -0.242 56.094 56.287 0.083 0.000 1.027 232 K CB 0.700 33.234 32.500 0.058 0.000 0.931 232 K HN 0.150 nan 8.250 nan 0.000 0.557 233 L N 1.787 123.052 121.223 0.070 0.000 2.417 233 L HA 0.199 4.544 4.340 0.007 0.000 0.268 233 L C -0.463 176.458 176.870 0.084 0.000 1.158 233 L CA -0.355 54.529 54.840 0.074 0.000 0.819 233 L CB 1.262 43.353 42.059 0.052 0.000 1.112 233 L HN -0.212 nan 8.230 nan 0.000 0.458 234 V N 4.332 124.305 119.914 0.099 0.000 2.567 234 V HA 0.252 4.377 4.120 0.007 0.000 0.298 234 V C -0.171 175.994 176.094 0.117 0.000 1.047 234 V CA -0.455 61.897 62.300 0.088 0.000 0.880 234 V CB 1.819 33.683 31.823 0.068 0.000 1.009 234 V HN 0.735 nan 8.190 nan 0.000 0.429 235 M N 3.650 123.322 119.600 0.120 0.000 2.185 235 M HA 0.593 5.077 4.480 0.007 0.000 0.357 235 M C 0.683 177.095 176.300 0.187 0.000 1.260 235 M CA 0.087 55.476 55.300 0.147 0.000 1.124 235 M CB 0.820 33.515 32.600 0.157 0.000 1.600 235 M HN 0.812 nan 8.290 nan 0.000 0.467 236 G N 5.956 114.889 108.800 0.222 0.000 2.372 236 G HA2 0.573 4.537 3.960 0.007 0.000 0.283 236 G HA3 0.573 4.537 3.960 0.007 0.000 0.283 236 G C -0.881 174.305 174.900 0.475 0.000 1.177 236 G CA -0.625 44.711 45.100 0.393 0.000 0.842 236 G HN 0.787 nan 8.290 nan 0.000 0.503 237 I N 4.125 124.949 120.570 0.423 0.000 2.466 237 I HA 0.310 4.485 4.170 0.007 0.000 0.289 237 I C -2.116 174.070 176.117 0.115 0.000 1.026 237 I CA -2.321 59.137 61.300 0.263 0.000 1.078 237 I CB 3.281 41.370 38.000 0.149 0.000 1.249 237 I HN 0.334 nan 8.210 nan 0.000 0.429 238 P HA 0.129 nan 4.420 nan 0.000 0.282 238 P C -0.126 177.130 177.300 -0.074 0.000 1.249 238 P CA -0.188 62.731 63.100 -0.302 0.000 0.806 238 P CB 1.872 33.181 31.700 -0.652 0.000 0.984 239 T N 1.777 116.400 114.554 0.116 0.000 3.182 239 T HA 0.352 4.706 4.350 0.007 0.000 0.277 239 T C -0.089 174.756 174.700 0.241 0.000 1.013 239 T CA -0.286 61.888 62.100 0.124 0.000 0.900 239 T CB -0.722 68.231 68.868 0.140 0.000 1.098 239 T HN 0.407 nan 8.240 nan 0.000 0.543 240 F N -1.151 118.840 119.950 0.070 0.000 2.814 240 F HA 0.938 5.469 4.527 0.007 0.000 0.353 240 F C 0.066 175.925 175.800 0.099 0.000 1.177 240 F CA -1.591 56.440 58.000 0.051 0.000 1.036 240 F CB 0.612 39.608 39.000 -0.006 0.000 1.455 240 F HN -0.100 nan 8.300 nan 0.000 0.520 241 G N 0.013 108.899 108.800 0.144 0.000 2.690 241 G HA2 0.609 4.574 3.960 0.007 0.000 0.293 241 G HA3 0.609 4.574 3.960 0.007 0.000 0.293 241 G C -2.175 172.717 174.900 -0.014 0.000 1.399 241 G CA -1.293 43.836 45.100 0.047 0.000 0.890 241 G HN 0.686 nan 8.290 nan 0.000 0.485 242 R N 0.277 120.706 120.500 -0.119 0.000 2.338 242 R HA 0.574 4.919 4.340 0.007 0.000 0.317 242 R C 0.296 176.394 176.300 -0.338 0.000 0.968 242 R CA -0.305 55.651 56.100 -0.240 0.000 0.849 242 R CB 1.460 31.584 30.300 -0.295 0.000 1.128 242 R HN 0.686 nan 8.270 nan 0.000 0.448 243 S N 2.440 117.917 115.700 -0.373 0.000 2.565 243 S HA 0.652 5.126 4.470 0.007 0.000 0.290 243 S C -0.663 173.713 174.600 -0.374 0.000 1.150 243 S CA -0.643 57.383 58.200 -0.289 0.000 1.058 243 S CB 1.032 64.115 63.200 -0.196 0.000 1.032 243 S HN 0.293 nan 8.310 nan 0.000 0.510 244 F N -0.002 120.059 119.950 0.184 0.000 2.565 244 F HA 0.438 4.969 4.527 0.006 0.000 0.313 244 F C 0.315 176.207 175.800 0.153 0.000 1.091 244 F CA -0.856 57.236 58.000 0.153 0.000 0.915 244 F CB 2.260 41.343 39.000 0.137 0.000 1.208 244 F HN 0.516 nan 8.300 nan 0.000 0.453 245 T N 4.677 119.422 114.554 0.318 0.000 2.794 245 T HA 0.435 4.789 4.350 0.007 0.000 0.304 245 T C 0.330 175.126 174.700 0.161 0.000 0.973 245 T CA -0.434 61.790 62.100 0.207 0.000 0.972 245 T CB -0.270 68.685 68.868 0.146 0.000 0.952 245 T HN 0.284 nan 8.240 nan 0.000 0.509 246 L N 1.994 123.320 121.223 0.170 0.000 2.516 246 L HA 0.197 4.542 4.340 0.007 0.000 0.288 246 L C 1.244 178.146 176.870 0.054 0.000 1.246 246 L CA -0.116 54.780 54.840 0.093 0.000 0.844 246 L CB 0.220 42.358 42.059 0.132 0.000 1.106 246 L HN 0.688 nan 8.230 nan 0.000 0.509 247 A N 1.284 124.108 122.820 0.008 0.000 2.589 247 A HA 0.477 4.801 4.320 0.007 0.000 0.283 247 A C 0.105 177.690 177.584 0.002 0.000 1.187 247 A CA 0.402 52.442 52.037 0.004 0.000 0.957 247 A CB 0.089 19.078 19.000 -0.019 0.000 1.175 247 A HN 0.690 nan 8.150 nan 0.000 0.532 248 S N -1.879 113.828 115.700 0.012 0.000 2.611 248 S HA 0.301 4.775 4.470 0.007 0.000 0.270 248 S C 0.437 175.058 174.600 0.036 0.000 1.131 248 S CA 0.310 58.519 58.200 0.014 0.000 0.826 248 S CB 0.436 63.631 63.200 -0.008 0.000 1.095 248 S HN 0.975 nan 8.310 nan 0.000 0.461 249 S N -0.311 115.412 115.700 0.039 0.000 2.595 249 S HA 0.067 4.542 4.470 0.007 0.000 0.235 249 S C 0.441 175.079 174.600 0.064 0.000 0.974 249 S CA 0.340 58.575 58.200 0.058 0.000 0.942 249 S CB -0.654 62.576 63.200 0.049 0.000 0.766 249 S HN 0.729 nan 8.310 nan 0.000 0.536 250 K N 1.258 121.682 120.400 0.040 0.000 2.349 250 K HA 0.228 4.552 4.320 0.007 0.000 0.288 250 K C 0.893 177.531 176.600 0.063 0.000 1.058 250 K CA 0.140 56.447 56.287 0.033 0.000 0.953 250 K CB 0.675 33.169 32.500 -0.012 0.000 0.997 250 K HN 0.119 nan 8.250 nan 0.000 0.477 251 T N 2.005 116.633 114.554 0.123 0.000 2.969 251 T HA -0.001 4.354 4.350 0.007 0.000 0.250 251 T C 0.084 174.943 174.700 0.265 0.000 1.021 251 T CA 0.029 62.287 62.100 0.263 0.000 1.003 251 T CB 0.008 69.079 68.868 0.338 0.000 1.040 251 T HN 0.818 nan 8.240 nan 0.000 0.492 252 D N 1.501 121.977 120.400 0.127 0.000 2.384 252 D HA 0.121 4.766 4.640 0.007 0.000 0.244 252 D C 0.198 176.516 176.300 0.031 0.000 1.251 252 D CA -0.365 53.699 54.000 0.107 0.000 0.961 252 D CB 0.559 41.395 40.800 0.060 0.000 1.116 252 D HN 0.055 nan 8.370 nan 0.000 0.484 253 V N -0.003 119.959 119.914 0.081 0.000 2.726 253 V HA 0.228 4.353 4.120 0.007 0.000 0.304 253 V C 1.863 177.899 176.094 -0.096 0.000 1.115 253 V CA 1.207 63.517 62.300 0.017 0.000 1.264 253 V CB -0.340 31.529 31.823 0.076 0.000 0.867 253 V HN 1.055 nan 8.190 nan 0.000 0.498 254 G N 2.741 111.426 108.800 -0.192 0.000 2.184 254 G HA2 -0.113 3.852 3.960 0.007 0.000 0.264 254 G HA3 -0.113 3.852 3.960 0.007 0.000 0.264 254 G C 0.464 175.235 174.900 -0.216 0.000 0.975 254 G CA 0.262 45.242 45.100 -0.199 0.000 0.642 254 G HN 1.789 nan 8.290 nan 0.000 0.536 255 A N 0.624 123.296 122.820 -0.247 0.000 2.507 255 A HA 0.582 4.907 4.320 0.007 0.000 0.235 255 A C -1.041 176.389 177.584 -0.257 0.000 1.070 255 A CA -0.076 51.831 52.037 -0.216 0.000 0.768 255 A CB 0.079 18.960 19.000 -0.199 0.000 1.011 255 A HN 0.249 nan 8.150 nan 0.000 0.502 256 P HA 0.233 nan 4.420 nan 0.000 0.269 256 P C -0.676 176.506 177.300 -0.197 0.000 1.217 256 P CA 0.150 63.149 63.100 -0.168 0.000 0.783 256 P CB 0.362 32.002 31.700 -0.099 0.000 0.898 257 I N 1.351 121.806 120.570 -0.191 0.000 2.548 257 I HA 0.065 4.239 4.170 0.007 0.000 0.287 257 I C 1.100 177.165 176.117 -0.087 0.000 1.103 257 I CA -0.152 61.040 61.300 -0.180 0.000 1.049 257 I CB 1.491 39.267 38.000 -0.373 0.000 1.232 257 I HN 0.354 nan 8.210 nan 0.000 0.429 258 S N 4.157 119.846 115.700 -0.019 0.000 2.501 258 S HA 0.409 4.883 4.470 0.007 0.000 0.220 258 S C 0.696 175.317 174.600 0.036 0.000 0.997 258 S CA 0.611 58.815 58.200 0.007 0.000 0.919 258 S CB 0.520 63.735 63.200 0.025 0.000 0.778 258 S HN 0.979 nan 8.310 nan 0.000 0.523 259 G N 0.247 109.092 108.800 0.074 0.000 2.317 259 G HA2 0.431 4.395 3.960 0.007 0.000 0.293 259 G HA3 0.431 4.395 3.960 0.007 0.000 0.293 259 G C -3.637 171.398 174.900 0.226 0.000 1.287 259 G CA -0.962 44.212 45.100 0.123 0.000 0.850 259 G HN 0.074 nan 8.290 nan 0.000 0.515 260 P HA 0.371 nan 4.420 nan 0.000 0.271 260 P C 0.843 178.214 177.300 0.118 0.000 1.216 260 P CA 0.584 63.785 63.100 0.169 0.000 0.771 260 P CB 0.913 32.667 31.700 0.089 0.000 0.864 261 G N 3.440 112.288 108.800 0.080 0.000 2.732 261 G HA2 0.213 4.178 3.960 0.007 0.000 0.244 261 G HA3 0.213 4.178 3.960 0.007 0.000 0.244 261 G C 0.291 175.216 174.900 0.042 0.000 1.226 261 G CA -0.629 44.514 45.100 0.071 0.000 0.860 261 G HN 0.657 nan 8.290 nan 0.000 0.583 262 I N -1.182 119.420 120.570 0.053 0.000 2.938 262 I HA 0.304 4.479 4.170 0.007 0.000 0.285 262 I C -2.120 174.013 176.117 0.026 0.000 1.182 262 I CA -1.517 59.811 61.300 0.047 0.000 1.388 262 I CB 0.395 38.433 38.000 0.064 0.000 1.390 262 I HN 0.185 nan 8.210 nan 0.000 0.600 263 P HA 0.191 nan 4.420 nan 0.000 0.274 263 P C -0.280 177.039 177.300 0.032 0.000 1.264 263 P CA -0.236 62.877 63.100 0.023 0.000 0.795 263 P CB 0.291 32.009 31.700 0.029 0.000 1.064 264 G N -0.864 107.962 108.800 0.044 0.000 2.432 264 G HA2 0.232 4.196 3.960 0.007 0.000 0.331 264 G HA3 0.232 4.196 3.960 0.007 0.000 0.331 264 G C 0.538 175.486 174.900 0.080 0.000 1.170 264 G CA -0.488 44.659 45.100 0.078 0.000 0.943 264 G HN 0.360 nan 8.290 nan 0.000 0.483 265 R N 0.461 120.999 120.500 0.064 0.000 2.117 265 R HA -0.102 4.242 4.340 0.007 0.000 0.243 265 R C 1.179 177.298 176.300 -0.302 0.000 1.143 265 R CA 1.750 57.739 56.100 -0.185 0.000 0.968 265 R CB -0.144 29.903 30.300 -0.422 0.000 0.863 265 R HN 0.589 nan 8.270 nan 0.000 0.444 266 F N -2.301 117.744 119.950 0.157 0.000 2.602 266 F HA 0.190 4.722 4.527 0.009 0.000 0.284 266 F C 2.394 178.283 175.800 0.149 0.000 1.111 266 F CA 0.210 58.318 58.000 0.179 0.000 1.405 266 F CB -0.516 38.641 39.000 0.261 0.000 1.121 266 F HN -0.155 nan 8.300 nan 0.000 0.603 267 T N -0.278 114.459 114.554 0.305 0.000 2.777 267 T HA -0.103 4.251 4.350 0.007 0.000 0.266 267 T C 0.589 175.369 174.700 0.134 0.000 1.040 267 T CA 0.804 63.010 62.100 0.177 0.000 1.141 267 T CB -0.331 68.587 68.868 0.084 0.000 0.868 267 T HN 0.070 nan 8.240 nan 0.000 0.444 268 K N 1.819 122.280 120.400 0.102 0.000 4.007 268 K HA -0.172 4.152 4.320 0.007 0.000 0.279 268 K C -0.344 176.288 176.600 0.054 0.000 0.919 268 K CA 0.399 56.728 56.287 0.071 0.000 0.800 268 K CB -0.968 31.580 32.500 0.080 0.000 1.572 268 K HN 0.529 nan 8.250 nan 0.000 0.443 269 E N 0.678 120.898 120.200 0.032 0.000 2.378 269 E HA 0.173 4.527 4.350 0.007 0.000 0.283 269 E C -1.372 175.225 176.600 -0.005 0.000 0.979 269 E CA -0.848 55.558 56.400 0.010 0.000 0.795 269 E CB 1.438 31.137 29.700 -0.001 0.000 1.221 269 E HN 0.137 nan 8.360 nan 0.000 0.428 270 K N 0.905 121.301 120.400 -0.008 0.000 2.297 270 K HA 0.403 4.728 4.320 0.007 0.000 0.286 270 K C 0.684 177.264 176.600 -0.032 0.000 1.053 270 K CA 0.970 57.253 56.287 -0.008 0.000 0.940 270 K CB 1.063 33.571 32.500 0.013 0.000 1.019 270 K HN 0.773 nan 8.250 nan 0.000 0.475 271 G N 2.814 111.580 108.800 -0.057 0.000 2.217 271 G HA2 -0.256 3.709 3.960 0.007 0.000 0.246 271 G HA3 -0.256 3.709 3.960 0.007 0.000 0.246 271 G C 0.110 174.928 174.900 -0.138 0.000 0.990 271 G CA -0.392 44.631 45.100 -0.129 0.000 0.627 271 G HN 0.538 nan 8.290 nan 0.000 0.522 272 I N 1.207 121.724 120.570 -0.088 0.000 2.441 272 I HA 0.644 4.819 4.170 0.007 0.000 0.295 272 I C -0.039 176.049 176.117 -0.048 0.000 0.994 272 I CA -0.901 60.363 61.300 -0.059 0.000 1.144 272 I CB 1.734 39.676 38.000 -0.096 0.000 1.314 272 I HN -0.041 nan 8.210 nan 0.000 0.445 273 L N 5.224 126.435 121.223 -0.020 0.000 2.436 273 L HA 0.607 4.952 4.340 0.007 0.000 0.268 273 L C 0.030 176.868 176.870 -0.053 0.000 0.974 273 L CA -0.716 54.082 54.840 -0.070 0.000 0.826 273 L CB 2.053 44.024 42.059 -0.146 0.000 1.291 273 L HN 0.658 nan 8.230 nan 0.000 0.406 274 A N 1.470 124.174 122.820 -0.194 0.000 2.406 274 A HA 0.084 4.408 4.320 0.007 0.000 0.243 274 A C 0.445 177.856 177.584 -0.289 0.000 1.082 274 A CA 0.180 52.027 52.037 -0.317 0.000 0.786 274 A CB 0.134 18.622 19.000 -0.855 0.000 1.029 274 A HN 0.758 nan 8.150 nan 0.000 0.495 275 Y N 1.478 121.633 120.300 -0.242 0.000 2.128 275 Y HA -0.316 4.239 4.550 0.008 0.000 0.284 275 Y C 2.095 177.893 175.900 -0.169 0.000 1.154 275 Y CA 2.794 60.815 58.100 -0.131 0.000 1.149 275 Y CB -0.815 37.645 38.460 0.000 0.000 0.976 275 Y HN 0.823 nan 8.280 nan 0.000 0.505 276 Y N -0.754 119.390 120.300 -0.260 0.000 2.333 276 Y HA -0.073 4.481 4.550 0.007 0.000 0.290 276 Y C 1.912 177.649 175.900 -0.273 0.000 1.144 276 Y CA 1.237 59.081 58.100 -0.428 0.000 1.228 276 Y CB -1.225 36.746 38.460 -0.815 0.000 0.985 276 Y HN 0.187 nan 8.280 nan 0.000 0.542 277 E N 0.897 120.842 120.200 -0.425 0.000 2.072 277 E HA -0.089 4.265 4.350 0.007 0.000 0.190 277 E C 2.146 178.718 176.600 -0.047 0.000 0.982 277 E CA 1.278 57.638 56.400 -0.066 0.000 0.803 277 E CB -0.220 29.413 29.700 -0.113 0.000 0.755 277 E HN 0.540 nan 8.360 nan 0.000 0.453 278 I N 0.954 121.395 120.570 -0.215 0.000 2.423 278 I HA -0.325 3.849 4.170 0.007 0.000 0.254 278 I C 2.293 178.253 176.117 -0.261 0.000 1.151 278 I CA 0.526 61.671 61.300 -0.258 0.000 1.421 278 I CB -0.252 37.529 38.000 -0.366 0.000 1.079 278 I HN 0.273 nan 8.210 nan 0.000 0.431 279 c N 0.409 118.806 118.600 -0.339 0.000 2.432 279 c HA -0.196 4.379 4.570 0.007 0.000 0.277 279 c C 2.611 176.608 174.090 -0.155 0.000 1.249 279 c CA 1.364 57.507 56.329 -0.310 0.000 1.725 279 c CB -0.911 41.440 42.510 -0.264 0.000 2.028 279 c HN 0.559 nan 8.230 nan 0.000 0.477 280 D N -0.216 120.217 120.400 0.054 0.000 2.097 280 D HA -0.177 4.468 4.640 0.007 0.000 0.195 280 D C 1.880 178.254 176.300 0.125 0.000 0.989 280 D CA 1.142 55.249 54.000 0.179 0.000 0.827 280 D CB -0.399 40.561 40.800 0.267 0.000 0.966 280 D HN 0.453 nan 8.370 nan 0.000 0.456 281 F N 0.515 120.436 119.950 -0.049 0.000 2.087 281 F HA -0.245 4.286 4.527 0.007 0.000 0.299 281 F C 1.952 177.677 175.800 -0.124 0.000 1.100 281 F CA 1.226 59.183 58.000 -0.072 0.000 1.226 281 F CB -0.490 38.442 39.000 -0.114 0.000 0.983 281 F HN 0.012 nan 8.300 nan 0.000 0.479 282 L N 0.486 121.628 121.223 -0.134 0.000 2.034 282 L HA -0.300 4.044 4.340 0.007 0.000 0.217 282 L C 1.050 177.725 176.870 -0.324 0.000 1.077 282 L CA 1.513 56.193 54.840 -0.266 0.000 0.769 282 L CB -1.415 40.468 42.059 -0.294 0.000 0.890 282 L HN 0.155 nan 8.230 nan 0.000 0.435 283 H N 0.614 119.580 119.070 -0.174 0.000 3.237 283 H HA 0.136 4.696 4.556 0.007 0.000 0.270 283 H C 1.454 176.658 175.328 -0.206 0.000 0.900 283 H CA 0.941 56.897 56.048 -0.154 0.000 1.415 283 H CB -0.514 29.181 29.762 -0.112 0.000 1.484 283 H HN 0.411 nan 8.280 nan 0.000 0.540 284 G N 2.062 110.822 108.800 -0.066 0.000 2.137 284 G HA2 -0.128 3.837 3.960 0.007 0.000 0.237 284 G HA3 -0.128 3.837 3.960 0.007 0.000 0.237 284 G C 0.171 174.953 174.900 -0.196 0.000 1.002 284 G CA 0.078 45.111 45.100 -0.113 0.000 0.702 284 G HN 0.927 nan 8.290 nan 0.000 0.515 285 A N -0.312 122.364 122.820 -0.240 0.000 2.365 285 A HA 0.860 5.184 4.320 0.007 0.000 0.318 285 A C 0.237 177.701 177.584 -0.201 0.000 1.091 285 A CA 0.237 52.111 52.037 -0.272 0.000 0.763 285 A CB 1.214 19.948 19.000 -0.443 0.000 1.248 285 A HN 0.794 nan 8.150 nan 0.000 0.442 286 T N 2.653 117.091 114.554 -0.193 0.000 2.737 286 T HA 0.419 4.774 4.350 0.007 0.000 0.296 286 T C 0.611 175.002 174.700 -0.516 0.000 0.922 286 T CA 0.257 62.175 62.100 -0.303 0.000 1.079 286 T CB -0.003 68.710 68.868 -0.259 0.000 0.892 286 T HN 0.828 nan 8.240 nan 0.000 0.514 287 T N 2.235 116.514 114.554 -0.457 0.000 2.780 287 T HA 0.357 4.711 4.350 0.007 0.000 0.294 287 T C -0.338 173.968 174.700 -0.657 0.000 0.949 287 T CA -0.814 61.022 62.100 -0.441 0.000 1.074 287 T CB 0.453 69.204 68.868 -0.194 0.000 0.910 287 T HN 0.549 nan 8.240 nan 0.000 0.501 288 H N 2.088 120.829 119.070 -0.548 0.000 2.771 288 H HA 0.708 5.268 4.556 0.007 0.000 0.367 288 H C -0.232 174.722 175.328 -0.624 0.000 1.172 288 H CA -1.059 54.577 56.048 -0.687 0.000 1.186 288 H CB 2.043 31.055 29.762 -1.250 0.000 1.790 288 H HN 0.659 nan 8.280 nan 0.000 0.556 289 R N 1.605 121.944 120.500 -0.268 0.000 2.508 289 R HA 0.185 4.529 4.340 0.007 0.000 0.283 289 R C -1.484 174.777 176.300 -0.065 0.000 1.120 289 R CA -0.614 55.375 56.100 -0.186 0.000 0.958 289 R CB 0.821 31.062 30.300 -0.098 0.000 1.215 289 R HN 0.251 nan 8.270 nan 0.000 0.427 290 F N 4.995 125.035 119.950 0.151 0.000 2.533 290 F HA 0.097 4.629 4.527 0.007 0.000 0.378 290 F C 1.940 177.771 175.800 0.052 0.000 1.070 290 F CA -0.083 57.987 58.000 0.117 0.000 1.172 290 F CB 0.738 39.800 39.000 0.103 0.000 1.085 290 F HN 0.572 nan 8.300 nan 0.000 0.552 291 R N 0.851 121.481 120.500 0.216 0.000 2.066 291 R HA -0.113 4.232 4.340 0.007 0.000 0.232 291 R C 1.164 177.537 176.300 0.121 0.000 1.131 291 R CA 1.694 57.871 56.100 0.128 0.000 0.955 291 R CB -0.396 29.956 30.300 0.087 0.000 0.851 291 R HN 0.395 nan 8.270 nan 0.000 0.432 292 D N 0.874 121.343 120.400 0.115 0.000 2.104 292 D HA -0.163 4.482 4.640 0.007 0.000 0.194 292 D C 1.854 178.221 176.300 0.111 0.000 0.994 292 D CA 1.552 55.593 54.000 0.068 0.000 0.830 292 D CB -0.101 40.712 40.800 0.022 0.000 0.959 292 D HN 0.460 nan 8.370 nan 0.000 0.452 293 Q N -0.285 119.572 119.800 0.096 0.000 2.408 293 Q HA 0.110 4.455 4.340 0.007 0.000 0.205 293 Q C -0.201 175.819 176.000 0.034 0.000 0.919 293 Q CA -0.020 55.809 55.803 0.044 0.000 0.932 293 Q CB 0.321 28.999 28.738 -0.100 0.000 1.058 293 Q HN 0.202 nan 8.270 nan 0.000 0.517 294 Q N -0.493 119.364 119.800 0.094 0.000 2.460 294 Q HA -0.140 4.204 4.340 0.007 0.000 0.311 294 Q C -1.093 174.877 176.000 -0.050 0.000 1.396 294 Q CA 0.521 56.352 55.803 0.046 0.000 0.838 294 Q CB -2.344 26.435 28.738 0.067 0.000 1.140 294 Q HN 0.261 nan 8.270 nan 0.000 0.415 295 V N -3.830 116.059 119.914 -0.040 0.000 3.087 295 V HA 0.902 5.027 4.120 0.007 0.000 0.306 295 V C -2.726 173.317 176.094 -0.085 0.000 1.187 295 V CA -2.130 60.065 62.300 -0.175 0.000 0.999 295 V CB 2.609 34.085 31.823 -0.578 0.000 1.049 295 V HN 0.065 nan 8.190 nan 0.000 0.431 296 P HA 0.662 nan 4.420 nan 0.000 0.292 296 P C -2.116 174.959 177.300 -0.376 0.000 1.308 296 P CA -0.552 62.351 63.100 -0.328 0.000 0.933 296 P CB 2.084 33.510 31.700 -0.458 0.000 1.217 297 Y N -1.342 118.733 120.300 -0.375 0.000 2.513 297 Y HA 0.809 5.363 4.550 0.007 0.000 0.340 297 Y C -1.750 174.042 175.900 -0.181 0.000 1.055 297 Y CA -1.398 56.489 58.100 -0.356 0.000 1.020 297 Y CB 0.881 38.936 38.460 -0.676 0.000 1.301 297 Y HN 0.593 nan 8.280 nan 0.000 0.453 298 A N 1.949 124.773 122.820 0.006 0.000 2.354 298 A HA 0.944 5.268 4.320 0.007 0.000 0.321 298 A C -0.952 176.643 177.584 0.019 0.000 1.125 298 A CA -0.832 51.205 52.037 0.001 0.000 0.799 298 A CB 1.536 20.669 19.000 0.223 0.000 1.293 298 A HN 0.822 nan 8.150 nan 0.000 0.452 299 T N 1.290 115.909 114.554 0.108 0.000 2.971 299 T HA 0.563 4.917 4.350 0.007 0.000 0.304 299 T C -0.919 173.877 174.700 0.160 0.000 1.038 299 T CA -0.622 61.617 62.100 0.232 0.000 1.007 299 T CB 1.303 70.362 68.868 0.320 0.000 1.055 299 T HN 0.700 nan 8.240 nan 0.000 0.451 300 K N 2.198 122.727 120.400 0.214 0.000 2.565 300 K HA 0.570 4.895 4.320 0.007 0.000 0.249 300 K C 0.747 177.417 176.600 0.117 0.000 0.958 300 K CA 0.039 56.336 56.287 0.017 0.000 0.806 300 K CB 1.277 33.573 32.500 -0.341 0.000 1.194 300 K HN 0.845 nan 8.250 nan 0.000 0.434 301 G N 3.965 112.815 108.800 0.083 0.000 2.591 301 G HA2 -0.406 3.559 3.960 0.007 0.000 0.298 301 G HA3 -0.406 3.559 3.960 0.007 0.000 0.298 301 G C 0.172 175.161 174.900 0.148 0.000 1.195 301 G CA 0.644 45.804 45.100 0.101 0.000 0.989 301 G HN 0.879 nan 8.290 nan 0.000 0.551 302 N N 1.123 119.916 118.700 0.156 0.000 2.251 302 N HA 0.162 4.907 4.740 0.007 0.000 0.217 302 N C 0.083 175.730 175.510 0.229 0.000 1.124 302 N CA 0.354 53.507 53.050 0.171 0.000 0.843 302 N CB 0.500 39.063 38.487 0.127 0.000 1.024 302 N HN 0.557 nan 8.380 nan 0.000 0.501 303 Q N 0.489 120.456 119.800 0.279 0.000 2.290 303 Q HA 0.251 4.595 4.340 0.007 0.000 0.259 303 Q C -1.483 174.781 176.000 0.439 0.000 0.941 303 Q CA -0.236 55.770 55.803 0.339 0.000 0.912 303 Q CB 1.711 30.677 28.738 0.379 0.000 1.244 303 Q HN 0.424 nan 8.270 nan 0.000 0.441 304 W N 3.335 124.770 121.300 0.225 0.000 2.600 304 W HA 0.567 5.231 4.660 0.006 0.000 0.325 304 W C -1.375 175.247 176.519 0.171 0.000 1.034 304 W CA -0.552 56.949 57.345 0.260 0.000 1.226 304 W CB 1.221 30.836 29.460 0.258 0.000 1.379 304 W HN 0.279 nan 8.180 nan 0.000 0.466 305 V N 5.546 125.326 119.914 -0.224 0.000 2.577 305 V HA 0.726 4.851 4.120 0.007 0.000 0.303 305 V C -0.147 175.747 176.094 -0.332 0.000 1.042 305 V CA -1.012 61.145 62.300 -0.238 0.000 0.872 305 V CB 1.215 32.805 31.823 -0.388 0.000 0.998 305 V HN 0.674 nan 8.190 nan 0.000 0.423 306 A N 5.420 128.142 122.820 -0.164 0.000 2.276 306 A HA 0.939 5.263 4.320 0.007 0.000 0.316 306 A C -0.871 176.710 177.584 -0.005 0.000 1.229 306 A CA -0.310 51.584 52.037 -0.237 0.000 0.851 306 A CB 0.542 19.354 19.000 -0.313 0.000 1.165 306 A HN 1.281 nan 8.150 nan 0.000 0.513 307 Y N -0.523 119.760 120.300 -0.028 0.000 2.853 307 Y HA 0.755 5.309 4.550 0.007 0.000 0.326 307 Y C -1.550 174.457 175.900 0.179 0.000 1.384 307 Y CA -1.690 56.474 58.100 0.107 0.000 1.077 307 Y CB 0.554 39.053 38.460 0.066 0.000 1.395 307 Y HN 0.458 nan 8.280 nan 0.000 0.451 308 D N 0.784 121.307 120.400 0.205 0.000 2.498 308 D HA 0.438 5.082 4.640 0.007 0.000 0.247 308 D C -1.453 174.942 176.300 0.157 0.000 1.070 308 D CA -0.335 53.693 54.000 0.047 0.000 0.842 308 D CB 1.736 42.538 40.800 0.003 0.000 1.361 308 D HN 0.631 nan 8.370 nan 0.000 0.484 309 D N -0.375 120.065 120.400 0.066 0.000 2.553 309 D HA 0.169 4.813 4.640 0.007 0.000 0.249 309 D C 0.835 177.122 176.300 -0.022 0.000 1.062 309 D CA -0.664 53.392 54.000 0.094 0.000 1.085 309 D CB 0.601 41.551 40.800 0.250 0.000 1.350 309 D HN 0.163 nan 8.370 nan 0.000 0.575 310 Q N -0.554 119.247 119.800 0.001 0.000 2.173 310 Q HA -0.270 4.075 4.340 0.007 0.000 0.208 310 Q C 1.613 177.615 176.000 0.003 0.000 0.989 310 Q CA 2.281 58.083 55.803 -0.002 0.000 0.872 310 Q CB -0.142 28.619 28.738 0.039 0.000 0.909 310 Q HN 0.770 nan 8.270 nan 0.000 0.420 311 E N 0.201 120.410 120.200 0.015 0.000 2.122 311 E HA -0.113 4.241 4.350 0.007 0.000 0.190 311 E C 1.981 178.575 176.600 -0.010 0.000 0.977 311 E CA 1.254 57.658 56.400 0.008 0.000 0.820 311 E CB -0.123 29.587 29.700 0.015 0.000 0.770 311 E HN 0.229 nan 8.360 nan 0.000 0.462 312 S N 0.506 116.189 115.700 -0.028 0.000 2.355 312 S HA -0.117 4.358 4.470 0.007 0.000 0.222 312 S C 2.174 176.745 174.600 -0.048 0.000 1.031 312 S CA 1.000 59.167 58.200 -0.055 0.000 0.993 312 S CB -0.713 62.431 63.200 -0.095 0.000 0.859 312 S HN 0.159 nan 8.310 nan 0.000 0.453 313 V N 2.396 122.286 119.914 -0.040 0.000 2.343 313 V HA -0.168 3.956 4.120 0.007 0.000 0.247 313 V C 2.730 178.814 176.094 -0.015 0.000 1.051 313 V CA 2.086 64.368 62.300 -0.030 0.000 1.036 313 V CB -0.683 31.116 31.823 -0.041 0.000 0.654 313 V HN 0.515 nan 8.190 nan 0.000 0.451 314 K N -0.260 120.134 120.400 -0.010 0.000 2.097 314 K HA -0.172 4.153 4.320 0.007 0.000 0.206 314 K C 2.036 178.640 176.600 0.006 0.000 1.049 314 K CA 1.566 57.853 56.287 -0.001 0.000 0.933 314 K CB -0.296 32.208 32.500 0.007 0.000 0.717 314 K HN 0.555 nan 8.250 nan 0.000 0.442 315 N N 0.851 119.553 118.700 0.004 0.000 2.025 315 N HA -0.189 4.556 4.740 0.007 0.000 0.194 315 N C 1.603 177.129 175.510 0.026 0.000 1.044 315 N CA 1.412 54.473 53.050 0.018 0.000 0.851 315 N CB 0.019 38.504 38.487 -0.002 0.000 1.036 315 N HN 0.177 nan 8.380 nan 0.000 0.422 316 K N 1.025 121.416 120.400 -0.016 0.000 2.044 316 K HA -0.153 4.171 4.320 0.007 0.000 0.210 316 K C 2.208 178.850 176.600 0.069 0.000 1.049 316 K CA 1.356 57.644 56.287 0.001 0.000 0.927 316 K CB -0.273 32.210 32.500 -0.028 0.000 0.713 316 K HN 0.180 nan 8.250 nan 0.000 0.443 317 A N 2.135 124.970 122.820 0.023 0.000 1.892 317 A HA -0.241 4.084 4.320 0.007 0.000 0.218 317 A C 2.174 179.745 177.584 -0.022 0.000 1.188 317 A CA 1.709 53.739 52.037 -0.013 0.000 0.631 317 A CB -0.523 18.458 19.000 -0.033 0.000 0.822 317 A HN 0.270 nan 8.150 nan 0.000 0.447 318 R N -2.305 118.205 120.500 0.016 0.000 2.073 318 R HA -0.145 4.199 4.340 0.007 0.000 0.234 318 R C 2.215 178.552 176.300 0.061 0.000 1.134 318 R CA 1.597 57.711 56.100 0.024 0.000 0.952 318 R CB -0.736 29.594 30.300 0.049 0.000 0.850 318 R HN 0.686 nan 8.270 nan 0.000 0.433 319 Y N 2.220 122.509 120.300 -0.019 0.000 2.014 319 Y HA -0.321 4.234 4.550 0.008 0.000 0.272 319 Y C 2.303 178.198 175.900 -0.008 0.000 1.164 319 Y CA 1.928 60.026 58.100 -0.004 0.000 1.114 319 Y CB -0.673 37.752 38.460 -0.058 0.000 0.961 319 Y HN 0.054 nan 8.280 nan 0.000 0.489 320 L N 0.478 121.774 121.223 0.121 0.000 2.085 320 L HA -0.381 3.963 4.340 0.007 0.000 0.218 320 L C 2.099 178.918 176.870 -0.085 0.000 1.080 320 L CA 2.527 57.378 54.840 0.018 0.000 0.776 320 L CB -0.439 41.642 42.059 0.036 0.000 0.891 320 L HN 0.337 nan 8.230 nan 0.000 0.437 321 K N -0.715 119.623 120.400 -0.103 0.000 2.186 321 K HA -0.023 4.302 4.320 0.007 0.000 0.202 321 K C 1.794 178.381 176.600 -0.023 0.000 1.052 321 K CA 1.003 57.252 56.287 -0.063 0.000 0.965 321 K CB -0.138 32.294 32.500 -0.113 0.000 0.746 321 K HN 0.383 nan 8.250 nan 0.000 0.457 322 N N 1.203 119.852 118.700 -0.086 0.000 2.309 322 N HA -0.086 4.659 4.740 0.007 0.000 0.182 322 N C 1.302 176.741 175.510 -0.118 0.000 1.018 322 N CA 0.934 53.936 53.050 -0.081 0.000 0.876 322 N CB 0.095 38.539 38.487 -0.071 0.000 0.972 322 N HN 0.197 nan 8.380 nan 0.000 0.434 323 R N 0.626 121.000 120.500 -0.210 0.000 2.300 323 R HA 0.154 4.498 4.340 0.007 0.000 0.199 323 R C -0.194 176.062 176.300 -0.073 0.000 0.920 323 R CA 0.017 56.011 56.100 -0.177 0.000 1.046 323 R CB 0.185 30.310 30.300 -0.292 0.000 0.984 323 R HN 0.228 nan 8.270 nan 0.000 0.493 324 Q N 0.886 120.670 119.800 -0.026 0.000 2.447 324 Q HA -0.143 4.202 4.340 0.007 0.000 0.316 324 Q C -0.876 175.161 176.000 0.061 0.000 1.448 324 Q CA 0.258 56.092 55.803 0.050 0.000 0.804 324 Q CB -1.651 27.102 28.738 0.025 0.000 1.107 324 Q HN 0.351 nan 8.270 nan 0.000 0.373 325 L N -1.188 120.086 121.223 0.085 0.000 2.448 325 L HA 0.541 4.885 4.340 0.007 0.000 0.258 325 L C 1.647 178.611 176.870 0.157 0.000 1.104 325 L CA 0.151 55.042 54.840 0.084 0.000 0.800 325 L CB 0.300 42.396 42.059 0.062 0.000 1.241 325 L HN 0.366 nan 8.230 nan 0.000 0.472 326 A N 0.273 123.160 122.820 0.111 0.000 1.898 326 A HA 0.303 4.627 4.320 0.007 0.000 0.216 326 A C 0.965 178.667 177.584 0.196 0.000 1.181 326 A CA 1.641 53.745 52.037 0.111 0.000 0.620 326 A CB -0.423 18.602 19.000 0.043 0.000 0.819 326 A HN 0.967 nan 8.150 nan 0.000 0.442 327 G N -3.054 105.822 108.800 0.126 0.000 2.399 327 G HA2 0.582 4.547 3.960 0.007 0.000 0.256 327 G HA3 0.582 4.547 3.960 0.007 0.000 0.256 327 G C -0.975 173.937 174.900 0.020 0.000 1.236 327 G CA 0.011 45.161 45.100 0.084 0.000 0.914 327 G HN 1.226 nan 8.290 nan 0.000 0.482 328 A N -0.393 122.430 122.820 0.005 0.000 2.384 328 A HA 0.860 5.185 4.320 0.007 0.000 0.312 328 A C -0.425 177.196 177.584 0.062 0.000 1.113 328 A CA -0.500 51.562 52.037 0.040 0.000 0.779 328 A CB 1.881 20.900 19.000 0.033 0.000 1.307 328 A HN 1.301 nan 8.150 nan 0.000 0.436 329 M N 2.567 122.254 119.600 0.146 0.000 2.253 329 M HA 0.554 5.039 4.480 0.007 0.000 0.314 329 M C -2.073 174.408 176.300 0.301 0.000 1.019 329 M CA -0.483 54.958 55.300 0.235 0.000 0.932 329 M CB 1.407 34.207 32.600 0.333 0.000 1.606 329 M HN 0.391 nan 8.290 nan 0.000 0.430 330 V N 5.623 125.714 119.914 0.296 0.000 2.384 330 V HA 0.318 4.442 4.120 0.007 0.000 0.287 330 V C -0.678 175.648 176.094 0.387 0.000 1.020 330 V CA -0.642 61.823 62.300 0.275 0.000 0.850 330 V CB 1.744 33.659 31.823 0.154 0.000 0.987 330 V HN 0.900 nan 8.190 nan 0.000 0.436 331 W N 6.493 127.896 121.300 0.171 0.000 2.437 331 W HA 0.530 5.194 4.660 0.007 0.000 0.312 331 W C 0.348 176.938 176.519 0.118 0.000 1.242 331 W CA 0.094 57.522 57.345 0.140 0.000 1.340 331 W CB 0.687 30.164 29.460 0.027 0.000 1.327 331 W HN 0.943 nan 8.180 nan 0.000 0.476 332 A N 5.434 127.811 122.820 -0.737 0.000 1.745 332 A HA -0.260 4.064 4.320 0.007 0.000 0.374 332 A C 0.064 177.510 177.584 -0.229 0.000 0.861 332 A CA 0.465 52.065 52.037 -0.729 0.000 0.509 332 A CB -1.332 17.074 19.000 -0.991 0.000 2.176 332 A HN 0.884 nan 8.150 nan 0.000 0.304 333 L N 1.306 122.458 121.223 -0.117 0.000 2.395 333 L HA -0.010 4.335 4.340 0.007 0.000 0.218 333 L C 2.030 178.997 176.870 0.163 0.000 1.130 333 L CA 1.384 56.297 54.840 0.122 0.000 0.826 333 L CB -0.284 41.843 42.059 0.113 0.000 0.941 333 L HN 0.959 nan 8.230 nan 0.000 0.451 334 D N -0.440 119.899 120.400 -0.102 0.000 2.347 334 D HA -0.120 4.525 4.640 0.007 0.000 0.213 334 D C 1.887 178.243 176.300 0.094 0.000 0.985 334 D CA 0.661 54.528 54.000 -0.221 0.000 0.879 334 D CB -0.083 40.437 40.800 -0.466 0.000 0.919 334 D HN 0.276 nan 8.370 nan 0.000 0.526 335 L N -0.513 120.744 121.223 0.057 0.000 2.477 335 L HA 0.176 4.520 4.340 0.007 0.000 0.220 335 L C 0.869 177.872 176.870 0.221 0.000 1.106 335 L CA -0.115 54.784 54.840 0.097 0.000 0.851 335 L CB -0.125 41.940 42.059 0.009 0.000 0.994 335 L HN 0.038 nan 8.230 nan 0.000 0.462 336 D N 0.248 120.830 120.400 0.303 0.000 2.383 336 D HA -0.026 4.619 4.640 0.007 0.000 0.248 336 D C -0.232 176.286 176.300 0.364 0.000 1.170 336 D CA -0.310 53.897 54.000 0.345 0.000 0.977 336 D CB 0.984 42.003 40.800 0.365 0.000 1.120 336 D HN -0.167 nan 8.370 nan 0.000 0.481 337 D N 1.337 121.892 120.400 0.259 0.000 2.541 337 D HA -0.011 4.634 4.640 0.007 0.000 0.231 337 D C 0.990 177.092 176.300 -0.329 0.000 1.163 337 D CA -0.220 53.759 54.000 -0.034 0.000 1.077 337 D CB -0.864 39.961 40.800 0.041 0.000 1.110 337 D HN 0.343 nan 8.370 nan 0.000 0.499 338 F N 1.234 120.893 119.950 -0.486 0.000 2.186 338 F HA -0.002 4.529 4.527 0.007 0.000 0.299 338 F C 1.931 177.340 175.800 -0.651 0.000 1.090 338 F CA 0.596 58.000 58.000 -0.994 0.000 1.307 338 F CB -0.506 38.130 39.000 -0.607 0.000 1.019 338 F HN 0.057 nan 8.300 nan 0.000 0.489 339 R N 0.607 120.506 120.500 -1.002 0.000 2.092 339 R HA 0.109 4.453 4.340 0.007 0.000 0.231 339 R C 1.826 177.937 176.300 -0.316 0.000 1.119 339 R CA 0.993 56.758 56.100 -0.558 0.000 0.970 339 R CB -0.890 29.049 30.300 -0.603 0.000 0.864 339 R HN 0.616 nan 8.270 nan 0.000 0.440 340 G N 0.596 109.214 108.800 -0.304 0.000 2.136 340 G HA2 -0.266 3.699 3.960 0.007 0.000 0.242 340 G HA3 -0.266 3.699 3.960 0.007 0.000 0.242 340 G C 0.633 175.510 174.900 -0.039 0.000 0.989 340 G CA 0.747 45.771 45.100 -0.126 0.000 0.682 340 G HN 0.480 nan 8.290 nan 0.000 0.522 341 T N -3.365 111.192 114.554 0.004 0.000 3.134 341 T HA 0.568 4.923 4.350 0.007 0.000 0.260 341 T C 1.335 176.016 174.700 -0.031 0.000 1.027 341 T CA 0.458 62.548 62.100 -0.017 0.000 0.913 341 T CB -0.104 68.705 68.868 -0.098 0.000 1.046 341 T HN 0.133 nan 8.240 nan 0.000 0.553 342 F N 0.899 120.757 119.950 -0.154 0.000 2.602 342 F HA 0.379 4.910 4.527 0.007 0.000 0.284 342 F C 1.174 176.933 175.800 -0.069 0.000 1.111 342 F CA -1.275 56.662 58.000 -0.105 0.000 1.405 342 F CB 0.338 39.271 39.000 -0.113 0.000 1.121 342 F HN 0.227 nan 8.300 nan 0.000 0.603 343 c N 1.423 120.093 118.600 0.116 0.000 2.364 343 c HA 0.669 5.243 4.570 0.007 0.000 0.405 343 c C 1.543 175.663 174.090 0.050 0.000 1.122 343 c CA -0.686 55.668 56.329 0.042 0.000 1.601 343 c CB -1.096 41.432 42.510 0.030 0.000 1.601 343 c HN 0.835 nan 8.230 nan 0.000 0.509 344 G N 2.747 111.574 108.800 0.044 0.000 2.704 344 G HA2 -0.317 3.648 3.960 0.007 0.000 0.344 344 G HA3 -0.317 3.648 3.960 0.007 0.000 0.344 344 G C 0.377 175.297 174.900 0.033 0.000 1.200 344 G CA 0.756 45.880 45.100 0.040 0.000 0.962 344 G HN 0.960 nan 8.290 nan 0.000 0.552 345 Q N 1.160 120.984 119.800 0.040 0.000 2.748 345 Q HA -0.083 4.262 4.340 0.007 0.000 0.385 345 Q C 0.031 176.051 176.000 0.033 0.000 1.156 345 Q CA 1.171 56.997 55.803 0.039 0.000 1.143 345 Q CB -0.052 28.718 28.738 0.052 0.000 1.138 345 Q HN 0.560 nan 8.270 nan 0.000 0.445 346 N N 1.449 120.163 118.700 0.023 0.000 2.482 346 N HA 0.158 4.903 4.740 0.007 0.000 0.220 346 N C -0.547 174.977 175.510 0.023 0.000 1.255 346 N CA 0.172 53.230 53.050 0.014 0.000 0.850 346 N CB 0.040 38.531 38.487 0.006 0.000 1.127 346 N HN 0.457 nan 8.380 nan 0.000 0.475 347 L N -0.269 120.977 121.223 0.039 0.000 2.334 347 L HA 0.322 4.666 4.340 0.007 0.000 0.277 347 L C 0.418 177.315 176.870 0.045 0.000 1.075 347 L CA -0.373 54.501 54.840 0.055 0.000 0.804 347 L CB 1.189 43.294 42.059 0.076 0.000 1.174 347 L HN 0.019 nan 8.230 nan 0.000 0.438 348 T N 2.881 117.469 114.554 0.057 0.000 2.795 348 T HA 0.379 4.733 4.350 0.007 0.000 0.282 348 T C -0.292 174.490 174.700 0.137 0.000 0.980 348 T CA -0.140 61.953 62.100 -0.011 0.000 1.012 348 T CB 0.131 69.002 68.868 0.004 0.000 0.936 348 T HN 0.412 nan 8.240 nan 0.000 0.457 349 F N 3.489 123.504 119.950 0.108 0.000 2.807 349 F HA -0.111 4.421 4.527 0.008 0.000 0.297 349 F C -2.087 173.767 175.800 0.090 0.000 1.024 349 F CA -0.052 58.016 58.000 0.113 0.000 1.008 349 F CB -1.792 37.266 39.000 0.097 0.000 1.142 349 F HN 0.554 nan 8.300 nan 0.000 0.829 350 P HA -0.176 nan 4.420 nan 0.000 0.213 350 P C 1.966 179.323 177.300 0.095 0.000 1.170 350 P CA 1.083 64.279 63.100 0.159 0.000 0.893 350 P CB 0.231 32.056 31.700 0.208 0.000 0.784 351 L N -0.810 120.424 121.223 0.018 0.000 1.989 351 L HA -0.176 4.169 4.340 0.007 0.000 0.211 351 L C 2.375 179.257 176.870 0.020 0.000 1.071 351 L CA 2.204 57.002 54.840 -0.069 0.000 0.749 351 L CB -1.964 39.971 42.059 -0.207 0.000 0.890 351 L HN 0.008 nan 8.230 nan 0.000 0.431 352 T N -1.281 113.325 114.554 0.086 0.000 2.746 352 T HA -0.167 4.187 4.350 0.007 0.000 0.267 352 T C 2.068 176.801 174.700 0.055 0.000 1.039 352 T CA 1.507 63.649 62.100 0.069 0.000 1.142 352 T CB -0.230 68.678 68.868 0.066 0.000 0.866 352 T HN 0.323 nan 8.240 nan 0.000 0.444 353 S N 1.599 117.354 115.700 0.091 0.000 2.359 353 S HA -0.161 4.314 4.470 0.007 0.000 0.223 353 S C 2.566 177.193 174.600 0.045 0.000 1.039 353 S CA 1.154 59.398 58.200 0.075 0.000 1.042 353 S CB -0.799 62.461 63.200 0.100 0.000 0.915 353 S HN 0.626 nan 8.310 nan 0.000 0.439 354 A N 1.576 124.420 122.820 0.039 0.000 1.859 354 A HA -0.156 4.168 4.320 0.007 0.000 0.218 354 A C 2.389 179.979 177.584 0.010 0.000 1.209 354 A CA 2.184 54.234 52.037 0.021 0.000 0.639 354 A CB -1.372 17.633 19.000 0.009 0.000 0.835 354 A HN 0.338 nan 8.150 nan 0.000 0.450 355 V N 0.440 120.358 119.914 0.007 0.000 2.317 355 V HA -0.356 3.768 4.120 0.007 0.000 0.251 355 V C 2.588 178.676 176.094 -0.011 0.000 1.065 355 V CA 2.717 65.015 62.300 -0.003 0.000 1.049 355 V CB -0.796 31.033 31.823 0.009 0.000 0.651 355 V HN 0.729 nan 8.190 nan 0.000 0.450 356 K N -0.121 120.282 120.400 0.005 0.000 2.002 356 K HA -0.234 4.090 4.320 0.007 0.000 0.209 356 K C 1.916 178.522 176.600 0.010 0.000 1.048 356 K CA 2.062 58.354 56.287 0.009 0.000 0.930 356 K CB -0.325 32.188 32.500 0.021 0.000 0.714 356 K HN 0.429 nan 8.250 nan 0.000 0.438 357 D N 0.206 120.615 120.400 0.016 0.000 2.126 357 D HA -0.185 4.459 4.640 0.007 0.000 0.190 357 D C 1.844 178.148 176.300 0.008 0.000 1.001 357 D CA 1.539 55.550 54.000 0.018 0.000 0.841 357 D CB -0.165 40.648 40.800 0.022 0.000 0.949 357 D HN 0.041 nan 8.370 nan 0.000 0.446 358 V N 0.227 120.136 119.914 -0.008 0.000 2.343 358 V HA -0.204 3.921 4.120 0.007 0.000 0.247 358 V C 2.290 178.350 176.094 -0.057 0.000 1.051 358 V CA 1.020 63.305 62.300 -0.026 0.000 1.036 358 V CB -0.350 31.450 31.823 -0.039 0.000 0.654 358 V HN 0.193 nan 8.190 nan 0.000 0.451 359 L N 0.199 121.367 121.223 -0.091 0.000 2.275 359 L HA -0.002 4.342 4.340 0.007 0.000 0.215 359 L C 2.311 179.200 176.870 0.031 0.000 1.119 359 L CA 1.985 56.729 54.840 -0.160 0.000 0.790 359 L CB -1.043 40.928 42.059 -0.146 0.000 0.919 359 L HN 0.322 nan 8.230 nan 0.000 0.443 360 A N -1.724 121.122 122.820 0.043 0.000 2.147 360 A HA 0.022 4.346 4.320 0.007 0.000 0.211 360 A C 2.111 179.735 177.584 0.066 0.000 1.160 360 A CA 0.108 52.189 52.037 0.074 0.000 0.781 360 A CB -0.211 18.821 19.000 0.053 0.000 0.842 360 A HN 0.222 nan 8.150 nan 0.000 0.475 361 R N -0.797 119.733 120.500 0.050 0.000 2.423 361 R HA 0.429 4.774 4.340 0.007 0.000 0.248 361 R C -0.724 175.612 176.300 0.061 0.000 1.019 361 R CA 0.361 56.488 56.100 0.045 0.000 1.119 361 R CB -0.165 30.154 30.300 0.031 0.000 1.176 361 R HN 0.242 nan 8.270 nan 0.000 0.526 362 V N 0.000 119.973 119.914 0.098 0.000 2.409 362 V HA 0.000 4.125 4.120 0.007 0.000 0.244 362 V CA 0.000 62.377 62.300 0.128 0.000 1.235 362 V CB 0.000 31.885 31.823 0.104 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556