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 3l67_1_A DATA FIRST_RESID 3 DATA SEQUENCE ALFEPYTLKD VTLRNRIAIP PMSQYMAEDG MINDWHHVHL AGLARGGAGL DATA SEQUENCE LVVEATAVAP EGRITPGCAG IWSDAHAQAF VPVVQAIKAA GSVPGIQIAH DATA SEQUENCE AGRKASANRP WEGDDHIAAD DTRGWETIAP SAIAFGAHLP KVPREMTLDD DATA SEQUENCE IARVKQDFVD AARRARDAGF EWIELHFAHG YLGQSFFSEH SNKRTDAYGG DATA SEQUENCE SFDNRSRFLL ETLAAVREVW PENLPLTARF GVLEYDGRDE QTLEESIELA DATA SEQUENCE RRFKAGGLDL LSVSVGFTIP DTNIPWGPAF MGPIAERVRR EAKLPVTSAW DATA SEQUENCE GFGTPQLAEA ALQANQLDLV SVGRAHLADP HWAYFAAKEL GVEKASWTLP DATA SEQUENCE APYAHWLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.620 177.584 0.061 0.000 1.274 3 A CA 0.000 52.085 52.037 0.080 0.000 0.836 3 A CB 0.000 19.034 19.000 0.057 0.000 0.831 4 L N -0.334 120.928 121.223 0.065 0.000 2.191 4 L HA 0.193 4.534 4.340 0.002 0.000 0.212 4 L C 1.102 177.808 176.870 -0.272 0.000 1.103 4 L CA 2.208 56.998 54.840 -0.083 0.000 0.769 4 L CB -0.580 41.440 42.059 -0.066 0.000 0.908 4 L HN 0.405 nan 8.230 nan 0.000 0.438 5 F N -0.656 119.320 119.950 0.043 0.000 2.647 5 F HA 0.276 4.804 4.527 0.002 0.000 0.300 5 F C 0.812 176.644 175.800 0.053 0.000 1.106 5 F CA -0.607 57.422 58.000 0.048 0.000 1.313 5 F CB -0.031 38.990 39.000 0.034 0.000 1.007 5 F HN -0.000 nan 8.300 nan 0.000 0.536 6 E N 2.836 123.124 120.200 0.147 0.000 2.331 6 E HA 0.162 4.513 4.350 0.002 0.000 0.272 6 E C -2.132 174.538 176.600 0.117 0.000 1.036 6 E CA -2.066 54.408 56.400 0.124 0.000 0.864 6 E CB 0.532 30.295 29.700 0.104 0.000 1.035 6 E HN -0.069 nan 8.360 nan 0.000 0.408 7 P HA -0.031 nan 4.420 nan 0.000 0.273 7 P C -1.281 176.145 177.300 0.210 0.000 1.250 7 P CA 0.058 63.241 63.100 0.139 0.000 0.793 7 P CB 0.448 32.212 31.700 0.106 0.000 1.011 8 Y N -0.626 119.706 120.300 0.054 0.000 2.396 8 Y HA 0.366 4.918 4.550 0.002 0.000 0.332 8 Y C -1.109 174.846 175.900 0.091 0.000 1.034 8 Y CA -0.368 57.773 58.100 0.069 0.000 1.057 8 Y CB 1.406 39.908 38.460 0.070 0.000 1.220 8 Y HN 0.162 nan 8.280 nan 0.000 0.440 9 T N 7.537 121.855 114.554 -0.392 0.000 2.771 9 T HA 0.588 4.939 4.350 0.002 0.000 0.281 9 T C -1.682 172.701 174.700 -0.528 0.000 0.982 9 T CA -0.411 61.496 62.100 -0.321 0.000 0.978 9 T CB 0.887 69.668 68.868 -0.145 0.000 0.930 9 T HN 0.491 nan 8.240 nan 0.000 0.447 10 L N 4.885 125.921 121.223 -0.311 0.000 2.406 10 L HA 0.521 4.862 4.340 0.002 0.000 0.272 10 L C 0.185 176.999 176.870 -0.093 0.000 0.980 10 L CA -0.295 54.411 54.840 -0.222 0.000 0.831 10 L CB 0.926 42.906 42.059 -0.132 0.000 1.253 10 L HN 0.467 nan 8.230 nan 0.000 0.406 11 K N 2.100 122.450 120.400 -0.084 0.000 1.931 11 K HA -0.280 4.041 4.320 0.002 0.000 0.126 11 K C 0.218 176.794 176.600 -0.041 0.000 1.372 11 K CA 1.907 58.161 56.287 -0.054 0.000 0.483 11 K CB -0.852 31.620 32.500 -0.047 0.000 0.562 11 K HN 0.763 nan 8.250 nan 0.000 0.923 12 D N 0.900 121.284 120.400 -0.027 0.000 2.340 12 D HA 0.139 4.780 4.640 0.002 0.000 0.220 12 D C -0.182 176.123 176.300 0.009 0.000 1.039 12 D CA 0.266 54.256 54.000 -0.017 0.000 0.866 12 D CB 0.250 41.034 40.800 -0.027 0.000 0.913 12 D HN 0.082 nan 8.370 nan 0.000 0.523 13 V N 0.493 120.428 119.914 0.035 0.000 2.435 13 V HA 0.350 4.472 4.120 0.002 0.000 0.290 13 V C 0.372 176.511 176.094 0.076 0.000 1.030 13 V CA -0.381 61.974 62.300 0.092 0.000 0.881 13 V CB 2.045 33.991 31.823 0.204 0.000 0.983 13 V HN -0.123 nan 8.190 nan 0.000 0.445 14 T N 6.407 121.006 114.554 0.075 0.000 2.786 14 T HA 0.561 4.912 4.350 0.002 0.000 0.283 14 T C -0.375 174.382 174.700 0.094 0.000 0.992 14 T CA -0.330 61.807 62.100 0.063 0.000 0.954 14 T CB 0.705 69.597 68.868 0.039 0.000 0.934 14 T HN 0.346 nan 8.240 nan 0.000 0.440 15 L N 4.032 125.332 121.223 0.128 0.000 2.312 15 L HA 0.478 4.819 4.340 0.002 0.000 0.281 15 L C 2.009 178.941 176.870 0.103 0.000 1.070 15 L CA -0.844 54.064 54.840 0.113 0.000 0.805 15 L CB 1.137 43.279 42.059 0.138 0.000 1.174 15 L HN 0.727 nan 8.230 nan 0.000 0.434 16 R N 1.504 122.051 120.500 0.079 0.000 2.235 16 R HA -0.039 4.302 4.340 0.002 0.000 0.213 16 R C -0.149 176.213 176.300 0.103 0.000 1.059 16 R CA 0.883 57.038 56.100 0.092 0.000 0.997 16 R CB -0.280 30.076 30.300 0.093 0.000 0.884 16 R HN 0.883 nan 8.270 nan 0.000 0.462 17 N N -1.614 117.123 118.700 0.063 0.000 3.308 17 N HA 0.177 4.918 4.740 0.002 0.000 0.276 17 N C -0.676 174.805 175.510 -0.049 0.000 1.533 17 N CA -1.111 51.940 53.050 0.002 0.000 0.878 17 N CB 0.540 38.971 38.487 -0.094 0.000 1.566 17 N HN -0.257 nan 8.380 nan 0.000 0.546 18 R N -0.247 120.174 120.500 -0.132 0.000 2.356 18 R HA 0.409 4.750 4.340 0.002 0.000 0.234 18 R C -0.244 175.963 176.300 -0.155 0.000 0.929 18 R CA -0.193 55.822 56.100 -0.142 0.000 1.084 18 R CB -1.013 29.198 30.300 -0.149 0.000 1.105 18 R HN 0.619 nan 8.270 nan 0.000 0.515 19 I N 1.230 121.717 120.570 -0.139 0.000 2.342 19 I HA 0.258 4.429 4.170 0.002 0.000 0.291 19 I C 0.189 176.257 176.117 -0.081 0.000 1.010 19 I CA -0.507 60.760 61.300 -0.056 0.000 1.308 19 I CB 1.430 39.470 38.000 0.067 0.000 1.400 19 I HN -0.070 nan 8.210 nan 0.000 0.488 20 A N 7.630 130.389 122.820 -0.101 0.000 2.355 20 A HA 0.763 5.084 4.320 0.002 0.000 0.317 20 A C -0.644 176.856 177.584 -0.140 0.000 1.094 20 A CA -0.542 51.398 52.037 -0.162 0.000 0.764 20 A CB 0.891 19.772 19.000 -0.197 0.000 1.230 20 A HN 0.670 nan 8.150 nan 0.000 0.448 21 I N 4.488 124.941 120.570 -0.194 0.000 2.297 21 I HA 0.288 4.459 4.170 0.002 0.000 0.291 21 I C -1.931 174.120 176.117 -0.110 0.000 1.033 21 I CA -1.942 59.238 61.300 -0.201 0.000 1.253 21 I CB 1.632 39.427 38.000 -0.341 0.000 1.396 21 I HN 0.477 nan 8.210 nan 0.000 0.476 22 P HA 0.172 nan 4.420 nan 0.000 0.272 22 P C -2.597 174.723 177.300 0.034 0.000 1.240 22 P CA -1.616 61.489 63.100 0.009 0.000 0.791 22 P CB -0.350 31.393 31.700 0.072 0.000 0.978 23 P HA 0.161 nan 4.420 nan 0.000 0.267 23 P C -0.456 176.913 177.300 0.114 0.000 1.205 23 P CA 0.743 63.877 63.100 0.058 0.000 0.765 23 P CB 0.216 31.921 31.700 0.010 0.000 0.828 24 M N 1.997 121.683 119.600 0.143 0.000 2.007 24 M HA 0.143 4.624 4.480 0.002 0.000 0.285 24 M C -0.076 176.309 176.300 0.141 0.000 0.893 24 M CA -0.315 55.087 55.300 0.169 0.000 0.925 24 M CB 1.361 34.080 32.600 0.199 0.000 1.568 24 M HN 0.177 nan 8.290 nan 0.000 0.414 25 S N 2.192 117.927 115.700 0.058 0.000 2.599 25 S HA -0.036 4.435 4.470 0.002 0.000 0.303 25 S C 0.927 175.434 174.600 -0.156 0.000 1.267 25 S CA 0.181 58.275 58.200 -0.176 0.000 1.055 25 S CB 0.478 63.377 63.200 -0.502 0.000 0.790 25 S HN 0.580 nan 8.310 nan 0.000 0.500 26 Q N 1.239 120.965 119.800 -0.124 0.000 2.350 26 Q HA 0.127 4.468 4.340 0.002 0.000 0.225 26 Q C -0.278 175.859 176.000 0.228 0.000 0.878 26 Q CA 0.128 55.997 55.803 0.110 0.000 0.935 26 Q CB 0.048 28.874 28.738 0.148 0.000 1.099 26 Q HN 0.882 nan 8.270 nan 0.000 0.527 27 Y N -0.701 119.694 120.300 0.157 0.000 3.825 27 Y HA -0.243 4.308 4.550 0.002 0.000 0.221 27 Y C 1.039 176.983 175.900 0.075 0.000 1.195 27 Y CA 0.709 58.855 58.100 0.077 0.000 1.699 27 Y CB -1.919 36.474 38.460 -0.111 0.000 1.531 27 Y HN 0.147 nan 8.280 nan 0.000 0.640 28 M N -1.198 118.490 119.600 0.146 0.000 2.313 28 M HA 0.414 4.896 4.480 0.002 0.000 0.273 28 M C 1.319 177.772 176.300 0.255 0.000 1.049 28 M CA 0.427 55.748 55.300 0.035 0.000 1.004 28 M CB -0.044 32.309 32.600 -0.411 0.000 1.461 28 M HN 0.283 nan 8.290 nan 0.000 0.514 29 A N 1.246 124.269 122.820 0.337 0.000 2.346 29 A HA 0.367 4.689 4.320 0.002 0.000 0.252 29 A C -0.033 177.642 177.584 0.152 0.000 1.089 29 A CA -0.075 52.101 52.037 0.232 0.000 0.797 29 A CB 0.523 19.579 19.000 0.094 0.000 1.047 29 A HN 0.384 nan 8.150 nan 0.000 0.494 30 E N 0.308 120.570 120.200 0.104 0.000 2.244 30 E HA 0.316 4.667 4.350 0.002 0.000 0.260 30 E C -1.263 175.398 176.600 0.101 0.000 0.884 30 E CA -0.564 55.895 56.400 0.100 0.000 0.777 30 E CB 0.630 30.375 29.700 0.076 0.000 1.197 30 E HN 0.663 nan 8.360 nan 0.000 0.416 31 D N 3.512 124.011 120.400 0.165 0.000 2.708 31 D HA -0.222 4.419 4.640 0.002 0.000 0.236 31 D C 0.781 177.287 176.300 0.344 0.000 1.146 31 D CA 1.637 55.795 54.000 0.264 0.000 0.662 31 D CB -1.207 39.717 40.800 0.207 0.000 1.059 31 D HN 0.988 nan 8.370 nan 0.000 0.428 32 G N -1.431 107.512 108.800 0.239 0.000 2.234 32 G HA2 -0.353 3.608 3.960 0.002 0.000 0.260 32 G HA3 -0.353 3.608 3.960 0.002 0.000 0.260 32 G C 0.408 175.280 174.900 -0.047 0.000 0.987 32 G CA 0.609 45.710 45.100 0.002 0.000 0.625 32 G HN 0.362 nan 8.290 nan 0.000 0.532 33 M N 1.800 121.334 119.600 -0.110 0.000 2.162 33 M HA 0.462 4.943 4.480 0.002 0.000 0.356 33 M C 1.305 177.465 176.300 -0.233 0.000 1.303 33 M CA -0.821 54.321 55.300 -0.264 0.000 1.116 33 M CB 0.329 32.758 32.600 -0.284 0.000 1.632 33 M HN 0.468 nan 8.290 nan 0.000 0.469 34 I N 2.320 122.642 120.570 -0.413 0.000 3.156 34 I HA 0.558 4.730 4.170 0.002 0.000 0.306 34 I C -0.015 176.024 176.117 -0.129 0.000 1.048 34 I CA -0.553 60.440 61.300 -0.512 0.000 1.207 34 I CB 0.837 38.298 38.000 -0.899 0.000 1.456 34 I HN 0.796 nan 8.210 nan 0.000 0.616 35 N N -0.124 118.701 118.700 0.209 0.000 3.526 35 N HA 0.194 4.935 4.740 0.002 0.000 0.328 35 N C -0.189 175.484 175.510 0.272 0.000 1.601 35 N CA -0.552 52.612 53.050 0.191 0.000 0.834 35 N CB -0.086 38.512 38.487 0.184 0.000 1.983 35 N HN 0.617 nan 8.380 nan 0.000 0.579 36 D N -1.215 119.298 120.400 0.189 0.000 2.263 36 D HA -0.109 4.532 4.640 0.002 0.000 0.208 36 D C 0.894 177.310 176.300 0.193 0.000 0.971 36 D CA 0.735 54.837 54.000 0.171 0.000 0.867 36 D CB -0.038 40.823 40.800 0.101 0.000 0.929 36 D HN 0.499 nan 8.370 nan 0.000 0.492 37 W N 0.739 122.076 121.300 0.061 0.000 2.317 37 W HA -0.277 4.385 4.660 0.002 0.000 0.318 37 W C 1.548 178.046 176.519 -0.034 0.000 1.227 37 W CA 1.880 59.189 57.345 -0.060 0.000 1.269 37 W CB -0.638 28.671 29.460 -0.253 0.000 1.155 37 W HN 0.219 nan 8.180 nan 0.000 0.484 38 H N -1.842 117.337 119.070 0.182 0.000 2.389 38 H HA -0.180 4.377 4.556 0.002 0.000 0.299 38 H C 2.376 177.746 175.328 0.070 0.000 1.081 38 H CA 2.150 58.281 56.048 0.140 0.000 1.345 38 H CB -1.064 28.816 29.762 0.197 0.000 1.393 38 H HN 0.274 nan 8.280 nan 0.000 0.520 39 H N 0.618 119.757 119.070 0.115 0.000 2.293 39 H HA -0.103 4.454 4.556 0.002 0.000 0.300 39 H C 2.063 177.375 175.328 -0.026 0.000 1.082 39 H CA 1.886 57.960 56.048 0.043 0.000 1.308 39 H CB -0.062 29.716 29.762 0.027 0.000 1.375 39 H HN 0.223 nan 8.280 nan 0.000 0.495 40 V N 0.728 120.611 119.914 -0.051 0.000 2.379 40 V HA -0.217 3.904 4.120 0.002 0.000 0.245 40 V C 2.507 178.461 176.094 -0.233 0.000 1.044 40 V CA 2.103 64.315 62.300 -0.147 0.000 1.036 40 V CB -0.891 30.866 31.823 -0.110 0.000 0.664 40 V HN 0.538 nan 8.190 nan 0.000 0.453 41 H N 0.416 119.218 119.070 -0.447 0.000 2.290 41 H HA -0.173 4.384 4.556 0.002 0.000 0.298 41 H C 2.003 177.211 175.328 -0.199 0.000 1.087 41 H CA 2.267 58.059 56.048 -0.427 0.000 1.291 41 H CB -0.280 29.102 29.762 -0.634 0.000 1.369 41 H HN 0.327 nan 8.280 nan 0.000 0.492 42 L N -0.387 120.673 121.223 -0.272 0.000 2.072 42 L HA -0.015 4.326 4.340 0.002 0.000 0.205 42 L C 2.933 179.671 176.870 -0.221 0.000 1.079 42 L CA 0.851 55.541 54.840 -0.250 0.000 0.752 42 L CB -0.667 41.376 42.059 -0.027 0.000 0.906 42 L HN 0.461 nan 8.230 nan 0.000 0.436 43 A N 0.458 123.126 122.820 -0.254 0.000 1.902 43 A HA -0.135 4.186 4.320 0.002 0.000 0.217 43 A C 2.397 179.901 177.584 -0.134 0.000 1.181 43 A CA 1.792 53.690 52.037 -0.231 0.000 0.623 43 A CB -1.285 17.493 19.000 -0.370 0.000 0.818 43 A HN 0.438 nan 8.150 nan 0.000 0.443 44 G N -0.244 108.479 108.800 -0.129 0.000 2.418 44 G HA2 -0.162 3.799 3.960 0.002 0.000 0.217 44 G HA3 -0.162 3.799 3.960 0.002 0.000 0.217 44 G C 1.569 176.478 174.900 0.014 0.000 1.158 44 G CA 1.014 46.096 45.100 -0.030 0.000 0.771 44 G HN 0.427 nan 8.290 nan 0.000 0.545 45 L N 0.650 121.814 121.223 -0.099 0.000 2.017 45 L HA -0.092 4.249 4.340 0.002 0.000 0.208 45 L C 3.450 180.300 176.870 -0.033 0.000 1.073 45 L CA 1.097 55.891 54.840 -0.077 0.000 0.745 45 L CB -0.458 41.451 42.059 -0.250 0.000 0.894 45 L HN 0.316 nan 8.230 nan 0.000 0.432 46 A N 0.202 122.981 122.820 -0.068 0.000 1.908 46 A HA -0.233 4.088 4.320 0.002 0.000 0.218 46 A C 2.326 179.909 177.584 -0.001 0.000 1.181 46 A CA 1.690 53.702 52.037 -0.042 0.000 0.627 46 A CB -0.523 18.442 19.000 -0.058 0.000 0.818 46 A HN 0.362 nan 8.150 nan 0.000 0.445 47 R N -0.820 119.688 120.500 0.013 0.000 2.189 47 R HA -0.041 4.300 4.340 0.002 0.000 0.223 47 R C 2.205 178.516 176.300 0.020 0.000 1.092 47 R CA 0.678 56.788 56.100 0.017 0.000 0.989 47 R CB -0.484 29.836 30.300 0.034 0.000 0.876 47 R HN 0.533 nan 8.270 nan 0.000 0.457 48 G N -0.287 108.573 108.800 0.099 0.000 2.448 48 G HA2 -0.101 3.860 3.960 0.002 0.000 0.219 48 G HA3 -0.101 3.860 3.960 0.002 0.000 0.219 48 G C 1.009 175.994 174.900 0.141 0.000 1.127 48 G CA 1.055 46.242 45.100 0.145 0.000 0.766 48 G HN 0.509 nan 8.290 nan 0.000 0.552 49 G N -1.417 107.463 108.800 0.132 0.000 2.480 49 G HA2 0.224 4.186 3.960 0.002 0.000 0.193 49 G HA3 0.224 4.186 3.960 0.002 0.000 0.193 49 G C 0.587 175.585 174.900 0.163 0.000 1.004 49 G CA 0.326 45.525 45.100 0.165 0.000 0.696 49 G HN 1.306 nan 8.290 nan 0.000 0.478 50 A N 0.845 123.754 122.820 0.149 0.000 2.561 50 A HA 0.530 4.852 4.320 0.002 0.000 0.234 50 A C 1.808 179.400 177.584 0.013 0.000 1.055 50 A CA 1.532 53.617 52.037 0.079 0.000 0.756 50 A CB 0.327 19.318 19.000 -0.014 0.000 0.986 50 A HN 1.546 nan 8.150 nan 0.000 0.505 51 G N 0.517 109.309 108.800 -0.015 0.000 2.421 51 G HA2 0.248 4.209 3.960 0.002 0.000 0.217 51 G HA3 0.248 4.209 3.960 0.002 0.000 0.217 51 G C 0.307 175.159 174.900 -0.080 0.000 1.143 51 G CA 1.349 46.434 45.100 -0.025 0.000 0.784 51 G HN 0.968 nan 8.290 nan 0.000 0.541 52 L N -0.376 120.755 121.223 -0.154 0.000 2.436 52 L HA 0.731 5.072 4.340 0.002 0.000 0.268 52 L C -1.788 174.936 176.870 -0.243 0.000 0.974 52 L CA -1.177 53.504 54.840 -0.264 0.000 0.826 52 L CB 2.327 44.081 42.059 -0.507 0.000 1.291 52 L HN -0.054 nan 8.230 nan 0.000 0.406 53 L N 6.404 127.510 121.223 -0.195 0.000 2.345 53 L HA 0.636 4.977 4.340 0.002 0.000 0.274 53 L C -1.338 175.469 176.870 -0.104 0.000 0.999 53 L CA -0.358 54.395 54.840 -0.146 0.000 0.849 53 L CB 1.643 43.644 42.059 -0.097 0.000 1.220 53 L HN 0.393 nan 8.230 nan 0.000 0.422 54 V N 6.072 125.914 119.914 -0.120 0.000 2.364 54 V HA 0.329 4.450 4.120 0.002 0.000 0.272 54 V C 0.458 176.553 176.094 0.002 0.000 1.036 54 V CA -0.708 61.550 62.300 -0.069 0.000 0.880 54 V CB 1.320 33.086 31.823 -0.094 0.000 0.991 54 V HN 0.535 nan 8.190 nan 0.000 0.460 55 V N 5.834 125.772 119.914 0.040 0.000 2.763 55 V HA 0.038 4.159 4.120 0.002 0.000 0.306 55 V C 1.036 177.158 176.094 0.047 0.000 1.059 55 V CA -0.293 62.065 62.300 0.096 0.000 1.138 55 V CB 0.654 32.559 31.823 0.137 0.000 0.940 55 V HN 1.086 nan 8.190 nan 0.000 0.489 56 E N 3.887 124.159 120.200 0.120 0.000 2.485 56 E HA 0.136 4.488 4.350 0.002 0.000 0.266 56 E C 0.292 176.914 176.600 0.037 0.000 1.090 56 E CA -0.124 56.330 56.400 0.091 0.000 0.987 56 E CB 0.439 30.215 29.700 0.126 0.000 0.974 56 E HN 0.840 nan 8.360 nan 0.000 0.455 57 A N 2.717 125.561 122.820 0.041 0.000 2.572 57 A HA 0.033 4.355 4.320 0.002 0.000 0.256 57 A C -0.141 177.452 177.584 0.016 0.000 1.041 57 A CA 0.621 52.689 52.037 0.051 0.000 0.790 57 A CB -0.389 18.688 19.000 0.128 0.000 0.947 57 A HN 0.529 nan 8.150 nan 0.000 0.518 58 T N 2.854 117.393 114.554 -0.025 0.000 2.815 58 T HA 0.553 4.904 4.350 0.002 0.000 0.289 58 T C 0.301 174.969 174.700 -0.054 0.000 1.000 58 T CA 0.366 62.451 62.100 -0.024 0.000 0.958 58 T CB 1.307 70.123 68.868 -0.087 0.000 0.944 58 T HN 1.121 nan 8.240 nan 0.000 0.442 59 A N 2.603 125.424 122.820 0.001 0.000 2.440 59 A HA 0.378 4.699 4.320 0.002 0.000 0.251 59 A C 1.665 179.247 177.584 -0.003 0.000 1.089 59 A CA -0.467 51.559 52.037 -0.018 0.000 0.779 59 A CB 0.053 19.077 19.000 0.040 0.000 1.022 59 A HN 1.006 nan 8.150 nan 0.000 0.492 60 V N -0.291 119.524 119.914 -0.165 0.000 3.041 60 V HA 0.444 4.565 4.120 0.002 0.000 0.260 60 V C 0.799 176.885 176.094 -0.015 0.000 1.105 60 V CA 1.186 63.379 62.300 -0.179 0.000 1.125 60 V CB -1.522 29.982 31.823 -0.532 0.000 0.730 60 V HN 1.577 nan 8.190 nan 0.000 0.479 61 A N -0.735 122.034 122.820 -0.085 0.000 2.594 61 A HA 0.787 5.108 4.320 0.002 0.000 0.295 61 A C -2.375 174.780 177.584 -0.716 0.000 1.071 61 A CA -0.993 50.857 52.037 -0.311 0.000 0.685 61 A CB 1.062 19.949 19.000 -0.188 0.000 1.285 61 A HN 0.026 nan 8.150 nan 0.000 0.405 62 P HA -0.183 nan 4.420 nan 0.000 0.215 62 P C 1.183 177.779 177.300 -1.174 0.000 1.153 62 P CA 1.761 63.893 63.100 -1.613 0.000 0.853 62 P CB 0.200 31.009 31.700 -1.485 0.000 0.788 63 E N 0.050 119.676 120.200 -0.956 0.000 2.478 63 E HA -0.042 4.309 4.350 0.002 0.000 0.198 63 E C 1.666 178.030 176.600 -0.392 0.000 1.046 63 E CA 1.318 57.209 56.400 -0.850 0.000 0.870 63 E CB -1.276 28.206 29.700 -0.363 0.000 0.818 63 E HN 0.219 nan 8.360 nan 0.000 0.527 64 G N 0.970 109.370 108.800 -0.666 0.000 3.042 64 G HA2 -0.010 3.951 3.960 0.002 0.000 0.212 64 G HA3 -0.010 3.951 3.960 0.002 0.000 0.212 64 G C 0.708 175.414 174.900 -0.322 0.000 1.166 64 G CA -0.543 44.001 45.100 -0.928 0.000 0.767 64 G HN 0.060 nan 8.290 nan 0.000 0.546 65 R N -0.118 120.298 120.500 -0.140 0.000 2.643 65 R HA 0.254 4.595 4.340 0.002 0.000 0.270 65 R C 1.159 177.602 176.300 0.238 0.000 1.061 65 R CA -0.290 55.859 56.100 0.082 0.000 1.107 65 R CB 0.964 31.353 30.300 0.149 0.000 0.999 65 R HN 0.109 nan 8.270 nan 0.000 0.460 66 I N 0.338 120.984 120.570 0.127 0.000 2.233 66 I HA -0.163 4.008 4.170 0.002 0.000 0.243 66 I C 1.337 177.568 176.117 0.191 0.000 1.093 66 I CA 1.230 62.609 61.300 0.132 0.000 1.380 66 I CB -0.256 37.810 38.000 0.110 0.000 1.067 66 I HN 0.720 nan 8.210 nan 0.000 0.413 67 T N -3.670 111.041 114.554 0.260 0.000 2.812 67 T HA 0.361 4.712 4.350 0.002 0.000 0.294 67 T C -2.467 172.441 174.700 0.347 0.000 1.159 67 T CA -1.611 60.625 62.100 0.226 0.000 1.008 67 T CB 1.689 70.658 68.868 0.168 0.000 1.289 67 T HN -0.310 nan 8.240 nan 0.000 0.514 68 P HA 0.190 nan 4.420 nan 0.000 0.234 68 P C 1.164 178.591 177.300 0.212 0.000 1.167 68 P CA 0.570 63.843 63.100 0.289 0.000 0.763 68 P CB -0.227 31.597 31.700 0.207 0.000 0.835 69 G N -2.011 106.906 108.800 0.196 0.000 3.126 69 G HA2 0.024 3.985 3.960 0.002 0.000 0.224 69 G HA3 0.024 3.985 3.960 0.002 0.000 0.224 69 G C 0.119 175.122 174.900 0.173 0.000 1.142 69 G CA 0.000 45.212 45.100 0.186 0.000 0.759 69 G HN 0.227 nan 8.290 nan 0.000 0.550 70 C N 1.534 120.931 119.300 0.161 0.000 2.605 70 C HA 0.664 5.126 4.460 0.002 0.000 0.404 70 C C 1.308 176.360 174.990 0.104 0.000 1.284 70 C CA -0.910 58.161 59.018 0.087 0.000 2.199 70 C CB 0.362 28.151 27.740 0.081 0.000 2.647 70 C HN 0.572 nan 8.230 nan 0.000 0.604 71 A N 2.375 125.234 122.820 0.064 0.000 2.386 71 A HA 0.644 4.965 4.320 0.002 0.000 0.248 71 A C 0.504 178.121 177.584 0.054 0.000 1.082 71 A CA 0.331 52.388 52.037 0.034 0.000 0.789 71 A CB 0.035 19.073 19.000 0.063 0.000 1.025 71 A HN 1.260 nan 8.150 nan 0.000 0.490 72 G N -1.170 107.599 108.800 -0.052 0.000 2.672 72 G HA2 0.553 4.514 3.960 0.002 0.000 0.292 72 G HA3 0.553 4.514 3.960 0.002 0.000 0.292 72 G C -0.685 174.040 174.900 -0.292 0.000 1.375 72 G CA -0.279 44.680 45.100 -0.235 0.000 0.890 72 G HN 0.973 nan 8.290 nan 0.000 0.476 73 I N 0.544 120.940 120.570 -0.291 0.000 3.336 73 I HA 0.231 4.402 4.170 0.002 0.000 0.323 73 I C 0.410 176.416 176.117 -0.185 0.000 1.520 73 I CA -0.729 60.478 61.300 -0.154 0.000 0.959 73 I CB 0.130 38.102 38.000 -0.048 0.000 1.463 73 I HN 0.662 nan 8.210 nan 0.000 0.571 74 W N 1.858 122.983 121.300 -0.291 0.000 3.405 74 W HA 0.464 5.125 4.660 0.002 0.000 0.300 74 W C 0.384 176.821 176.519 -0.137 0.000 1.286 74 W CA -0.153 57.051 57.345 -0.235 0.000 1.762 74 W CB -0.929 28.356 29.460 -0.291 0.000 1.087 74 W HN 0.199 nan 8.180 nan 0.000 0.703 75 S N -1.434 114.203 115.700 -0.105 0.000 2.596 75 S HA 0.236 4.707 4.470 0.002 0.000 0.270 75 S C 0.138 174.793 174.600 0.092 0.000 1.155 75 S CA -0.488 57.769 58.200 0.096 0.000 0.827 75 S CB 1.319 64.648 63.200 0.215 0.000 1.130 75 S HN -0.077 nan 8.310 nan 0.000 0.467 76 D N 1.157 121.609 120.400 0.087 0.000 2.264 76 D HA 0.108 4.749 4.640 0.002 0.000 0.208 76 D C 1.994 178.326 176.300 0.053 0.000 0.966 76 D CA 1.590 55.632 54.000 0.071 0.000 0.864 76 D CB -0.456 40.378 40.800 0.057 0.000 0.933 76 D HN 0.679 nan 8.370 nan 0.000 0.499 77 A N -0.041 122.798 122.820 0.032 0.000 1.970 77 A HA -0.141 4.180 4.320 0.002 0.000 0.216 77 A C 1.722 179.231 177.584 -0.126 0.000 1.170 77 A CA 1.100 53.105 52.037 -0.054 0.000 0.645 77 A CB -0.623 18.319 19.000 -0.097 0.000 0.816 77 A HN 0.230 nan 8.150 nan 0.000 0.447 78 H N -0.239 118.738 119.070 -0.154 0.000 2.357 78 H HA 0.094 4.651 4.556 0.002 0.000 0.301 78 H C 2.427 177.755 175.328 0.001 0.000 1.082 78 H CA 1.591 57.514 56.048 -0.207 0.000 1.342 78 H CB -0.108 29.403 29.762 -0.419 0.000 1.389 78 H HN 0.505 nan 8.280 nan 0.000 0.511 79 A N 0.671 123.616 122.820 0.208 0.000 1.898 79 A HA -0.217 4.104 4.320 0.002 0.000 0.216 79 A C 2.129 179.871 177.584 0.264 0.000 1.181 79 A CA 1.591 53.816 52.037 0.313 0.000 0.620 79 A CB -0.449 18.665 19.000 0.190 0.000 0.819 79 A HN 0.458 nan 8.150 nan 0.000 0.442 80 Q N -0.545 119.324 119.800 0.115 0.000 2.170 80 Q HA -0.096 4.245 4.340 0.002 0.000 0.203 80 Q C 2.296 178.311 176.000 0.024 0.000 0.976 80 Q CA 1.216 57.056 55.803 0.062 0.000 0.858 80 Q CB -0.426 28.323 28.738 0.017 0.000 0.907 80 Q HN 0.697 nan 8.270 nan 0.000 0.433 81 A N 0.200 122.991 122.820 -0.049 0.000 1.978 81 A HA -0.174 4.147 4.320 0.002 0.000 0.220 81 A C 1.562 179.052 177.584 -0.156 0.000 1.170 81 A CA 1.160 53.099 52.037 -0.164 0.000 0.636 81 A CB -0.630 18.175 19.000 -0.324 0.000 0.810 81 A HN 0.346 nan 8.150 nan 0.000 0.448 82 F N -0.770 119.205 119.950 0.041 0.000 2.558 82 F HA -0.033 4.495 4.527 0.002 0.000 0.298 82 F C 2.205 178.004 175.800 -0.002 0.000 1.119 82 F CA 0.679 58.729 58.000 0.084 0.000 1.451 82 F CB -0.296 38.854 39.000 0.250 0.000 1.091 82 F HN 0.015 nan 8.300 nan 0.000 0.563 83 V N 1.201 121.197 119.914 0.137 0.000 2.255 83 V HA -0.235 3.886 4.120 0.002 0.000 0.247 83 V C -0.250 175.857 176.094 0.022 0.000 1.051 83 V CA 2.072 64.400 62.300 0.046 0.000 1.018 83 V CB -1.636 30.208 31.823 0.034 0.000 0.641 83 V HN 0.185 nan 8.190 nan 0.000 0.445 84 P HA -0.071 nan 4.420 nan 0.000 0.217 84 P C 1.868 179.253 177.300 0.142 0.000 1.150 84 P CA 1.126 64.263 63.100 0.062 0.000 0.832 84 P CB -0.085 31.625 31.700 0.016 0.000 0.787 85 V N -0.440 119.580 119.914 0.178 0.000 2.358 85 V HA -0.182 3.939 4.120 0.002 0.000 0.246 85 V C 2.496 178.602 176.094 0.021 0.000 1.047 85 V CA 1.592 63.991 62.300 0.164 0.000 1.035 85 V CB -1.294 30.654 31.823 0.209 0.000 0.658 85 V HN -0.040 nan 8.190 nan 0.000 0.452 86 V N -0.280 119.593 119.914 -0.067 0.000 2.332 86 V HA -0.359 3.762 4.120 0.002 0.000 0.248 86 V C 2.493 178.518 176.094 -0.116 0.000 1.055 86 V CA 2.232 64.393 62.300 -0.231 0.000 1.038 86 V CB -0.737 30.805 31.823 -0.469 0.000 0.651 86 V HN 0.578 nan 8.190 nan 0.000 0.450 87 Q N -0.572 119.193 119.800 -0.058 0.000 2.119 87 Q HA -0.119 4.223 4.340 0.002 0.000 0.201 87 Q C 2.367 178.359 176.000 -0.014 0.000 0.972 87 Q CA 1.669 57.455 55.803 -0.029 0.000 0.847 87 Q CB -0.362 28.371 28.738 -0.009 0.000 0.903 87 Q HN 0.696 nan 8.270 nan 0.000 0.433 88 A N 0.633 123.452 122.820 -0.000 0.000 1.897 88 A HA -0.131 4.190 4.320 0.002 0.000 0.215 88 A C 1.999 179.551 177.584 -0.054 0.000 1.181 88 A CA 0.838 52.861 52.037 -0.023 0.000 0.620 88 A CB -0.527 18.436 19.000 -0.061 0.000 0.821 88 A HN 0.293 nan 8.150 nan 0.000 0.443 89 I N -0.163 120.370 120.570 -0.061 0.000 2.118 89 I HA -0.347 3.824 4.170 0.002 0.000 0.241 89 I C 2.508 178.605 176.117 -0.034 0.000 1.070 89 I CA 1.886 63.156 61.300 -0.051 0.000 1.327 89 I CB -0.335 37.641 38.000 -0.040 0.000 1.034 89 I HN 0.319 nan 8.210 nan 0.000 0.405 90 K N 0.799 121.179 120.400 -0.033 0.000 2.026 90 K HA -0.151 4.170 4.320 0.002 0.000 0.208 90 K C 2.281 178.873 176.600 -0.013 0.000 1.048 90 K CA 1.524 57.799 56.287 -0.019 0.000 0.929 90 K CB -0.348 32.138 32.500 -0.023 0.000 0.713 90 K HN 0.323 nan 8.250 nan 0.000 0.439 91 A N 1.584 124.394 122.820 -0.016 0.000 1.986 91 A HA -0.166 4.155 4.320 0.002 0.000 0.220 91 A C 2.268 179.844 177.584 -0.014 0.000 1.171 91 A CA 1.974 54.004 52.037 -0.013 0.000 0.640 91 A CB -0.610 18.383 19.000 -0.012 0.000 0.811 91 A HN 0.367 nan 8.150 nan 0.000 0.451 92 A N -2.167 120.641 122.820 -0.020 0.000 2.206 92 A HA 0.392 4.713 4.320 0.002 0.000 0.211 92 A C 1.909 179.491 177.584 -0.003 0.000 1.158 92 A CA 1.257 53.282 52.037 -0.020 0.000 0.761 92 A CB -0.876 18.106 19.000 -0.030 0.000 0.801 92 A HN 1.924 nan 8.150 nan 0.000 0.473 93 G N -1.220 107.581 108.800 0.002 0.000 2.176 93 G HA2 -0.227 3.734 3.960 0.002 0.000 0.253 93 G HA3 -0.227 3.734 3.960 0.002 0.000 0.253 93 G C 0.463 175.374 174.900 0.018 0.000 0.979 93 G CA 0.578 45.688 45.100 0.016 0.000 0.641 93 G HN 0.990 nan 8.290 nan 0.000 0.530 94 S N -0.850 114.852 115.700 0.004 0.000 2.610 94 S HA 0.618 5.090 4.470 0.002 0.000 0.273 94 S C 0.634 175.232 174.600 -0.003 0.000 1.274 94 S CA -0.184 58.013 58.200 -0.005 0.000 1.023 94 S CB 1.417 64.602 63.200 -0.024 0.000 0.962 94 S HN 0.787 nan 8.310 nan 0.000 0.523 95 V N 6.445 126.353 119.914 -0.010 0.000 2.432 95 V HA 0.337 4.458 4.120 0.002 0.000 0.271 95 V C -2.035 174.074 176.094 0.026 0.000 1.046 95 V CA -1.639 60.675 62.300 0.023 0.000 0.945 95 V CB 0.971 32.815 31.823 0.035 0.000 0.992 95 V HN 0.725 nan 8.190 nan 0.000 0.471 96 P HA 0.343 nan 4.420 nan 0.000 0.282 96 P C -0.041 177.480 177.300 0.368 0.000 1.274 96 P CA 0.227 63.423 63.100 0.161 0.000 0.770 96 P CB 1.334 33.057 31.700 0.038 0.000 0.867 97 G N 2.860 111.848 108.800 0.314 0.000 2.600 97 G HA2 0.751 4.712 3.960 0.002 0.000 0.303 97 G HA3 0.751 4.712 3.960 0.002 0.000 0.303 97 G C -1.587 173.360 174.900 0.079 0.000 1.253 97 G CA -0.845 44.442 45.100 0.312 0.000 0.974 97 G HN 0.572 nan 8.290 nan 0.000 0.483 98 I N -0.768 119.656 120.570 -0.242 0.000 2.722 98 I HA 0.449 4.620 4.170 0.002 0.000 0.295 98 I C -0.985 174.928 176.117 -0.341 0.000 1.161 98 I CA -0.859 60.121 61.300 -0.534 0.000 1.032 98 I CB 2.451 39.628 38.000 -1.372 0.000 1.244 98 I HN 0.512 nan 8.210 nan 0.000 0.421 99 Q N 7.823 127.474 119.800 -0.249 0.000 2.314 99 Q HA 0.521 4.863 4.340 0.002 0.000 0.259 99 Q C -1.268 174.628 176.000 -0.174 0.000 0.951 99 Q CA -0.782 54.912 55.803 -0.182 0.000 0.909 99 Q CB 1.384 30.045 28.738 -0.129 0.000 1.236 99 Q HN 0.673 nan 8.270 nan 0.000 0.444 100 I N 0.543 121.016 120.570 -0.161 0.000 2.437 100 I HA 0.931 5.102 4.170 0.002 0.000 0.298 100 I C -0.847 175.289 176.117 0.032 0.000 0.984 100 I CA -0.681 60.539 61.300 -0.134 0.000 1.214 100 I CB 1.840 39.714 38.000 -0.210 0.000 1.365 100 I HN 0.618 nan 8.210 nan 0.000 0.469 101 A N 4.154 126.952 122.820 -0.037 0.000 2.602 101 A HA 0.725 5.047 4.320 0.002 0.000 0.290 101 A C -1.642 175.985 177.584 0.072 0.000 1.114 101 A CA -0.471 51.653 52.037 0.145 0.000 0.683 101 A CB 1.671 20.771 19.000 0.166 0.000 1.281 101 A HN 0.908 nan 8.150 nan 0.000 0.416 102 H N 0.391 119.553 119.070 0.153 0.000 3.149 102 H HA 0.549 5.106 4.556 0.002 0.000 0.334 102 H C 0.208 175.612 175.328 0.126 0.000 1.000 102 H CA 0.191 56.318 56.048 0.133 0.000 1.415 102 H CB 1.816 31.754 29.762 0.294 0.000 1.819 102 H HN 0.859 nan 8.280 nan 0.000 0.486 103 A N 3.613 126.484 122.820 0.085 0.000 2.235 103 A HA 0.239 4.561 4.320 0.002 0.000 0.208 103 A C 1.743 179.580 177.584 0.422 0.000 1.172 103 A CA 1.067 53.141 52.037 0.062 0.000 0.786 103 A CB -0.543 18.394 19.000 -0.106 0.000 0.804 103 A HN 1.134 nan 8.150 nan 0.000 0.479 104 G N 1.128 110.258 108.800 0.551 0.000 2.672 104 G HA2 -0.480 3.482 3.960 0.002 0.000 0.324 104 G HA3 -0.480 3.482 3.960 0.002 0.000 0.324 104 G C 1.150 176.228 174.900 0.297 0.000 1.286 104 G CA 1.435 46.774 45.100 0.399 0.000 1.004 104 G HN 1.114 nan 8.290 nan 0.000 0.548 105 R N 0.695 121.333 120.500 0.229 0.000 2.276 105 R HA 0.227 4.568 4.340 0.002 0.000 0.203 105 R C 1.912 178.356 176.300 0.240 0.000 1.017 105 R CA 1.510 57.727 56.100 0.194 0.000 1.010 105 R CB -0.145 30.246 30.300 0.152 0.000 0.900 105 R HN 0.477 nan 8.270 nan 0.000 0.469 106 K N 0.951 121.491 120.400 0.234 0.000 2.444 106 K HA 0.210 4.531 4.320 0.002 0.000 0.193 106 K C 0.458 177.170 176.600 0.187 0.000 1.024 106 K CA 0.129 56.498 56.287 0.137 0.000 1.077 106 K CB 0.657 33.253 32.500 0.161 0.000 0.833 106 K HN 0.242 nan 8.250 nan 0.000 0.517 107 A N 0.790 123.753 122.820 0.239 0.000 2.310 107 A HA 0.193 4.514 4.320 0.002 0.000 0.260 107 A C 0.705 178.261 177.584 -0.048 0.000 1.112 107 A CA 0.020 52.166 52.037 0.182 0.000 0.804 107 A CB 0.336 19.544 19.000 0.347 0.000 1.081 107 A HN 0.184 nan 8.150 nan 0.000 0.499 108 S N -2.450 112.968 115.700 -0.470 0.000 3.749 108 S HA -0.030 4.441 4.470 0.002 0.000 0.348 108 S C 0.066 174.424 174.600 -0.403 0.000 1.045 108 S CA 0.692 58.205 58.200 -1.144 0.000 1.051 108 S CB -1.787 60.604 63.200 -1.349 0.000 0.898 108 S HN 2.292 nan 8.310 nan 0.000 0.472 109 A N 1.012 123.706 122.820 -0.210 0.000 2.330 109 A HA 0.777 5.099 4.320 0.002 0.000 0.329 109 A C 0.095 177.597 177.584 -0.136 0.000 1.135 109 A CA -0.667 51.300 52.037 -0.118 0.000 0.817 109 A CB 0.623 19.550 19.000 -0.123 0.000 1.269 109 A HN 0.647 nan 8.150 nan 0.000 0.469 110 N N 0.293 118.907 118.700 -0.144 0.000 2.482 110 N HA 0.282 5.023 4.740 0.002 0.000 0.260 110 N C 0.008 175.341 175.510 -0.294 0.000 1.236 110 N CA -0.117 52.821 53.050 -0.186 0.000 0.938 110 N CB 0.421 38.806 38.487 -0.169 0.000 1.128 110 N HN 0.596 nan 8.380 nan 0.000 0.448 111 R N 1.942 122.180 120.500 -0.436 0.000 2.758 111 R HA -0.062 4.279 4.340 0.002 0.000 0.263 111 R C -1.539 174.240 176.300 -0.868 0.000 1.010 111 R CA -0.751 54.825 56.100 -0.874 0.000 1.114 111 R CB -0.088 29.487 30.300 -1.207 0.000 0.985 111 R HN 0.514 nan 8.270 nan 0.000 0.439 112 P HA -0.148 nan 4.420 nan 0.000 0.218 112 P C 0.254 177.390 177.300 -0.274 0.000 1.149 112 P CA 1.242 64.034 63.100 -0.513 0.000 0.817 112 P CB 0.027 31.491 31.700 -0.394 0.000 0.785 113 W N -0.632 120.539 121.300 -0.216 0.000 3.388 113 W HA 0.343 5.004 4.660 0.002 0.000 0.324 113 W C 0.162 176.612 176.519 -0.116 0.000 1.250 113 W CA -0.154 57.105 57.345 -0.144 0.000 1.809 113 W CB -0.864 28.517 29.460 -0.131 0.000 1.083 113 W HN -0.056 nan 8.180 nan 0.000 0.685 114 E N 0.310 120.339 120.200 -0.286 0.000 2.995 114 E HA 0.345 4.696 4.350 0.002 0.000 0.203 114 E C 1.289 177.799 176.600 -0.151 0.000 0.980 114 E CA 0.211 56.500 56.400 -0.186 0.000 1.172 114 E CB 0.661 30.203 29.700 -0.264 0.000 1.088 114 E HN 0.353 nan 8.360 nan 0.000 0.463 115 G N 1.677 110.402 108.800 -0.124 0.000 2.391 115 G HA2 -0.286 3.675 3.960 0.002 0.000 0.204 115 G HA3 -0.286 3.675 3.960 0.002 0.000 0.204 115 G C 0.530 175.371 174.900 -0.100 0.000 1.012 115 G CA -0.097 44.947 45.100 -0.092 0.000 0.651 115 G HN 0.358 nan 8.290 nan 0.000 0.494 116 D N 1.280 121.586 120.400 -0.158 0.000 3.018 116 D HA -0.142 4.499 4.640 0.002 0.000 0.224 116 D C 0.252 176.540 176.300 -0.021 0.000 1.185 116 D CA 2.227 56.146 54.000 -0.135 0.000 0.858 116 D CB -0.735 39.983 40.800 -0.136 0.000 1.112 116 D HN 0.951 nan 8.370 nan 0.000 0.415 117 D N -1.812 118.564 120.400 -0.040 0.000 2.497 117 D HA 0.311 4.952 4.640 0.002 0.000 0.243 117 D C -0.032 176.224 176.300 -0.073 0.000 1.039 117 D CA -0.643 53.344 54.000 -0.021 0.000 1.052 117 D CB 0.036 40.852 40.800 0.027 0.000 1.344 117 D HN 0.277 nan 8.370 nan 0.000 0.553 118 H N -0.534 118.476 119.070 -0.099 0.000 3.034 118 H HA 0.160 4.718 4.556 0.002 0.000 0.324 118 H C 0.295 175.540 175.328 -0.138 0.000 1.015 118 H CA -0.291 55.671 56.048 -0.145 0.000 1.429 118 H CB 0.504 30.185 29.762 -0.135 0.000 1.429 118 H HN 0.155 nan 8.280 nan 0.000 0.585 119 I N 2.963 123.513 120.570 -0.033 0.000 2.710 119 I HA -0.042 4.129 4.170 0.002 0.000 0.286 119 I C 0.963 177.030 176.117 -0.083 0.000 1.181 119 I CA -0.187 61.057 61.300 -0.093 0.000 1.430 119 I CB 0.494 38.393 38.000 -0.169 0.000 1.367 119 I HN 0.667 nan 8.210 nan 0.000 0.577 120 A N 5.021 127.807 122.820 -0.057 0.000 2.507 120 A HA 0.292 4.613 4.320 0.002 0.000 0.235 120 A C 1.374 178.923 177.584 -0.058 0.000 1.070 120 A CA 0.430 52.439 52.037 -0.046 0.000 0.768 120 A CB 0.209 19.191 19.000 -0.030 0.000 1.011 120 A HN 0.971 nan 8.150 nan 0.000 0.502 121 A N 0.762 123.552 122.820 -0.051 0.000 2.015 121 A HA -0.071 4.250 4.320 0.002 0.000 0.219 121 A C 1.283 178.846 177.584 -0.034 0.000 1.163 121 A CA 1.753 53.759 52.037 -0.051 0.000 0.646 121 A CB -0.417 18.557 19.000 -0.043 0.000 0.806 121 A HN 0.852 nan 8.150 nan 0.000 0.448 122 D N -0.609 119.776 120.400 -0.025 0.000 2.339 122 D HA 0.023 4.665 4.640 0.002 0.000 0.217 122 D C -0.144 176.150 176.300 -0.010 0.000 1.050 122 D CA -0.181 53.811 54.000 -0.014 0.000 0.856 122 D CB -0.294 40.500 40.800 -0.010 0.000 0.922 122 D HN 0.273 nan 8.370 nan 0.000 0.518 123 D N 1.443 121.833 120.400 -0.017 0.000 2.295 123 D HA 0.011 4.652 4.640 0.002 0.000 0.248 123 D C 1.226 177.528 176.300 0.002 0.000 1.154 123 D CA 0.044 54.037 54.000 -0.011 0.000 0.857 123 D CB 1.463 42.248 40.800 -0.026 0.000 1.117 123 D HN 0.018 nan 8.370 nan 0.000 0.468 124 T N 1.567 116.132 114.554 0.017 0.000 3.155 124 T HA -0.043 4.308 4.350 0.002 0.000 0.264 124 T C 1.448 176.186 174.700 0.063 0.000 1.160 124 T CA 0.605 62.726 62.100 0.035 0.000 1.075 124 T CB -0.007 68.881 68.868 0.034 0.000 0.921 124 T HN 0.380 nan 8.240 nan 0.000 0.533 125 R N 0.675 121.210 120.500 0.058 0.000 2.246 125 R HA 0.289 4.631 4.340 0.002 0.000 0.199 125 R C 1.600 177.993 176.300 0.154 0.000 0.984 125 R CA 0.215 56.380 56.100 0.109 0.000 1.015 125 R CB 0.016 30.362 30.300 0.076 0.000 0.930 125 R HN 0.469 nan 8.270 nan 0.000 0.475 126 G N 0.819 109.642 108.800 0.038 0.000 2.580 126 G HA2 0.286 4.247 3.960 0.002 0.000 0.278 126 G HA3 0.286 4.247 3.960 0.002 0.000 0.278 126 G C -0.945 174.018 174.900 0.106 0.000 1.212 126 G CA -0.484 44.552 45.100 -0.107 0.000 0.939 126 G HN 0.332 nan 8.290 nan 0.000 0.513 127 W N -1.257 120.013 121.300 -0.049 0.000 3.153 127 W HA 0.595 5.256 4.660 0.002 0.000 0.316 127 W C -0.695 175.784 176.519 -0.066 0.000 1.255 127 W CA -1.349 55.962 57.345 -0.057 0.000 1.192 127 W CB 0.817 30.237 29.460 -0.065 0.000 1.400 127 W HN 0.700 nan 8.180 nan 0.000 0.568 128 E N 1.792 122.119 120.200 0.213 0.000 2.384 128 E HA 0.317 4.668 4.350 0.002 0.000 0.266 128 E C 0.256 176.983 176.600 0.211 0.000 1.012 128 E CA 0.151 56.614 56.400 0.107 0.000 0.901 128 E CB 0.903 30.650 29.700 0.078 0.000 0.967 128 E HN 0.466 nan 8.360 nan 0.000 0.435 129 T N 2.421 117.023 114.554 0.080 0.000 2.922 129 T HA 0.548 4.899 4.350 0.002 0.000 0.285 129 T C 0.472 175.244 174.700 0.119 0.000 1.005 129 T CA -0.915 61.268 62.100 0.140 0.000 1.061 129 T CB 0.688 69.587 68.868 0.052 0.000 1.007 129 T HN 0.477 nan 8.240 nan 0.000 0.502 130 I N -1.290 119.376 120.570 0.161 0.000 2.740 130 I HA 0.939 5.110 4.170 0.002 0.000 0.303 130 I C -0.547 175.602 176.117 0.053 0.000 1.044 130 I CA -1.588 59.767 61.300 0.092 0.000 1.064 130 I CB 1.812 39.867 38.000 0.092 0.000 1.249 130 I HN 1.023 nan 8.210 nan 0.000 0.433 131 A N 4.214 127.011 122.820 -0.040 0.000 2.586 131 A HA 0.716 5.037 4.320 0.002 0.000 0.290 131 A C -2.651 174.746 177.584 -0.311 0.000 1.086 131 A CA -1.087 50.860 52.037 -0.149 0.000 0.665 131 A CB 0.843 19.792 19.000 -0.084 0.000 1.279 131 A HN 0.517 nan 8.150 nan 0.000 0.423 132 P HA 0.002 nan 4.420 nan 0.000 0.216 132 P C 0.394 177.510 177.300 -0.306 0.000 1.150 132 P CA 1.609 64.261 63.100 -0.746 0.000 0.837 132 P CB 0.220 31.306 31.700 -1.023 0.000 0.786 133 S N -2.163 113.407 115.700 -0.217 0.000 2.595 133 S HA 0.607 5.078 4.470 0.002 0.000 0.281 133 S C -0.527 174.031 174.600 -0.070 0.000 1.117 133 S CA -0.594 57.539 58.200 -0.112 0.000 0.873 133 S CB 1.850 64.996 63.200 -0.090 0.000 1.108 133 S HN -0.001 nan 8.310 nan 0.000 0.477 134 A N 2.196 124.990 122.820 -0.043 0.000 3.048 134 A HA 0.512 4.833 4.320 0.002 0.000 0.264 134 A C -0.277 177.298 177.584 -0.016 0.000 1.796 134 A CA 0.042 52.064 52.037 -0.025 0.000 1.445 134 A CB -1.171 17.818 19.000 -0.019 0.000 1.074 134 A HN 0.622 nan 8.150 nan 0.000 0.621 135 I N 0.930 121.494 120.570 -0.010 0.000 2.499 135 I HA 0.478 4.649 4.170 0.002 0.000 0.288 135 I C 0.466 176.601 176.117 0.030 0.000 1.048 135 I CA -0.593 60.708 61.300 0.003 0.000 1.062 135 I CB 2.024 40.023 38.000 -0.003 0.000 1.238 135 I HN 0.377 nan 8.210 nan 0.000 0.426 136 A N 4.494 127.338 122.820 0.040 0.000 2.322 136 A HA 0.321 4.642 4.320 0.002 0.000 0.269 136 A C 0.594 178.242 177.584 0.108 0.000 1.094 136 A CA -0.151 51.940 52.037 0.089 0.000 0.807 136 A CB 0.220 19.267 19.000 0.080 0.000 1.047 136 A HN 0.811 nan 8.150 nan 0.000 0.487 137 F N 2.138 122.093 119.950 0.010 0.000 2.095 137 F HA 0.231 4.759 4.527 0.002 0.000 0.298 137 F C 1.379 177.160 175.800 -0.031 0.000 1.104 137 F CA 2.225 60.213 58.000 -0.021 0.000 1.232 137 F CB -0.190 38.774 39.000 -0.060 0.000 0.987 137 F HN 1.196 nan 8.300 nan 0.000 0.475 138 G N -0.750 108.130 108.800 0.133 0.000 2.500 138 G HA2 0.339 4.301 3.960 0.002 0.000 0.209 138 G HA3 0.339 4.301 3.960 0.002 0.000 0.209 138 G C 0.341 175.329 174.900 0.146 0.000 1.283 138 G CA 0.082 45.204 45.100 0.038 0.000 0.960 138 G HN 1.469 nan 8.290 nan 0.000 0.528 139 A N -1.667 121.214 122.820 0.102 0.000 5.395 139 A HA -0.237 4.084 4.320 0.002 0.000 0.324 139 A C 1.702 179.401 177.584 0.191 0.000 1.813 139 A CA 3.448 55.601 52.037 0.193 0.000 0.714 139 A CB -1.796 17.423 19.000 0.366 0.000 1.374 139 A HN 2.875 nan 8.150 nan 0.000 0.390 140 H N 0.392 119.525 119.070 0.104 0.000 2.556 140 H HA 0.409 4.966 4.556 0.002 0.000 0.268 140 H C 0.564 175.864 175.328 -0.047 0.000 0.996 140 H CA 1.204 57.262 56.048 0.017 0.000 1.157 140 H CB -0.556 29.192 29.762 -0.024 0.000 1.355 140 H HN 0.492 nan 8.280 nan 0.000 0.597 141 L N 2.694 123.688 121.223 -0.381 0.000 2.581 141 L HA 0.273 4.615 4.340 0.002 0.000 0.241 141 L C -2.026 174.918 176.870 0.123 0.000 1.265 141 L CA -1.568 53.012 54.840 -0.433 0.000 0.954 141 L CB 1.767 43.332 42.059 -0.823 0.000 1.269 141 L HN -0.025 nan 8.230 nan 0.000 0.475 142 P HA 0.002 nan 4.420 nan 0.000 0.251 142 P C 0.152 177.530 177.300 0.130 0.000 1.223 142 P CA 0.178 63.373 63.100 0.157 0.000 0.796 142 P CB 0.237 31.993 31.700 0.093 0.000 1.068 143 K N 0.605 121.088 120.400 0.138 0.000 2.447 143 K HA 0.179 4.500 4.320 0.002 0.000 0.281 143 K C -0.115 176.459 176.600 -0.043 0.000 1.031 143 K CA -0.254 55.955 56.287 -0.131 0.000 1.019 143 K CB 0.580 32.717 32.500 -0.604 0.000 0.918 143 K HN -0.134 nan 8.250 nan 0.000 0.476 144 V N 6.925 126.814 119.914 -0.040 0.000 2.439 144 V HA 0.069 4.191 4.120 0.002 0.000 0.271 144 V C -1.441 174.635 176.094 -0.031 0.000 1.040 144 V CA -1.371 60.919 62.300 -0.017 0.000 1.002 144 V CB 0.204 32.018 31.823 -0.015 0.000 1.000 144 V HN 0.755 nan 8.190 nan 0.000 0.477 145 P HA 0.212 nan 4.420 nan 0.000 0.274 145 P C -0.460 176.835 177.300 -0.008 0.000 1.246 145 P CA -0.747 62.350 63.100 -0.004 0.000 0.795 145 P CB 0.925 32.636 31.700 0.019 0.000 1.006 146 R N 1.144 121.644 120.500 0.001 0.000 2.340 146 R HA 0.098 4.439 4.340 0.002 0.000 0.300 146 R C 0.383 176.675 176.300 -0.013 0.000 1.069 146 R CA -0.338 55.761 56.100 -0.002 0.000 0.984 146 R CB 0.256 30.562 30.300 0.010 0.000 1.003 146 R HN 0.484 nan 8.270 nan 0.000 0.459 147 E N 4.932 125.119 120.200 -0.021 0.000 2.351 147 E HA -0.045 4.306 4.350 0.002 0.000 0.266 147 E C -0.369 176.217 176.600 -0.022 0.000 1.031 147 E CA 0.028 56.407 56.400 -0.035 0.000 0.911 147 E CB 0.603 30.286 29.700 -0.028 0.000 0.986 147 E HN 0.502 nan 8.360 nan 0.000 0.446 148 M N 3.307 122.887 119.600 -0.033 0.000 2.239 148 M HA 0.029 4.510 4.480 0.002 0.000 0.348 148 M C 0.691 176.996 176.300 0.009 0.000 1.239 148 M CA 0.116 55.412 55.300 -0.006 0.000 1.114 148 M CB 0.776 33.380 32.600 0.006 0.000 1.641 148 M HN 0.541 nan 8.290 nan 0.000 0.453 149 T N -0.050 114.511 114.554 0.011 0.000 2.816 149 T HA 0.344 4.696 4.350 0.002 0.000 0.282 149 T C 1.178 175.885 174.700 0.012 0.000 0.993 149 T CA -0.925 61.186 62.100 0.018 0.000 0.994 149 T CB 0.766 69.644 68.868 0.018 0.000 1.025 149 T HN 0.658 nan 8.240 nan 0.000 0.529 150 L N 0.166 121.407 121.223 0.029 0.000 2.079 150 L HA -0.100 4.242 4.340 0.002 0.000 0.210 150 L C 2.394 179.269 176.870 0.008 0.000 1.081 150 L CA 1.456 56.312 54.840 0.026 0.000 0.752 150 L CB -0.583 41.522 42.059 0.076 0.000 0.896 150 L HN 0.708 nan 8.230 nan 0.000 0.433 151 D N -0.192 120.218 120.400 0.017 0.000 2.144 151 D HA -0.156 4.485 4.640 0.002 0.000 0.200 151 D C 1.787 178.095 176.300 0.013 0.000 0.978 151 D CA 0.934 54.944 54.000 0.017 0.000 0.833 151 D CB -0.114 40.698 40.800 0.019 0.000 0.961 151 D HN 0.270 nan 8.370 nan 0.000 0.470 152 D N 0.539 120.944 120.400 0.009 0.000 2.104 152 D HA -0.112 4.529 4.640 0.002 0.000 0.194 152 D C 2.298 178.605 176.300 0.011 0.000 0.994 152 D CA 0.520 54.527 54.000 0.013 0.000 0.830 152 D CB -0.196 40.610 40.800 0.011 0.000 0.959 152 D HN 0.291 nan 8.370 nan 0.000 0.452 153 I N 1.051 121.604 120.570 -0.028 0.000 2.226 153 I HA -0.242 3.929 4.170 0.002 0.000 0.245 153 I C 2.489 178.602 176.117 -0.006 0.000 1.100 153 I CA 0.942 62.205 61.300 -0.062 0.000 1.374 153 I CB -0.248 37.567 38.000 -0.309 0.000 1.057 153 I HN -0.080 nan 8.210 nan 0.000 0.413 154 A N 0.685 123.500 122.820 -0.008 0.000 1.933 154 A HA -0.208 4.114 4.320 0.002 0.000 0.218 154 A C 2.485 180.093 177.584 0.040 0.000 1.175 154 A CA 1.315 53.361 52.037 0.016 0.000 0.628 154 A CB -0.513 18.500 19.000 0.021 0.000 0.814 154 A HN 0.265 nan 8.150 nan 0.000 0.444 155 R N 0.049 120.576 120.500 0.046 0.000 2.073 155 R HA -0.063 4.278 4.340 0.002 0.000 0.229 155 R C 1.947 178.305 176.300 0.098 0.000 1.120 155 R CA 1.810 57.944 56.100 0.057 0.000 0.967 155 R CB -0.649 29.676 30.300 0.041 0.000 0.862 155 R HN 0.349 nan 8.270 nan 0.000 0.436 156 V N 1.744 121.737 119.914 0.132 0.000 2.358 156 V HA -0.211 3.910 4.120 0.002 0.000 0.246 156 V C 2.447 178.741 176.094 0.334 0.000 1.047 156 V CA 1.778 64.221 62.300 0.238 0.000 1.035 156 V CB -0.439 31.532 31.823 0.245 0.000 0.658 156 V HN 0.318 nan 8.190 nan 0.000 0.452 157 K N -0.112 120.403 120.400 0.192 0.000 2.032 157 K HA -0.291 4.031 4.320 0.002 0.000 0.209 157 K C 2.323 179.001 176.600 0.130 0.000 1.048 157 K CA 1.991 58.322 56.287 0.073 0.000 0.927 157 K CB -0.239 32.219 32.500 -0.070 0.000 0.712 157 K HN 0.347 nan 8.250 nan 0.000 0.441 158 Q N 1.422 121.282 119.800 0.100 0.000 2.170 158 Q HA -0.170 4.171 4.340 0.002 0.000 0.203 158 Q C 1.280 177.344 176.000 0.107 0.000 0.976 158 Q CA 1.736 57.591 55.803 0.087 0.000 0.858 158 Q CB -0.086 28.689 28.738 0.062 0.000 0.907 158 Q HN 0.212 nan 8.270 nan 0.000 0.433 159 D N -0.795 119.683 120.400 0.129 0.000 2.117 159 D HA -0.147 4.494 4.640 0.002 0.000 0.197 159 D C 1.461 177.792 176.300 0.051 0.000 0.987 159 D CA 1.022 55.071 54.000 0.082 0.000 0.829 159 D CB -0.314 40.528 40.800 0.070 0.000 0.961 159 D HN 0.295 nan 8.370 nan 0.000 0.460 160 F N 0.687 120.665 119.950 0.046 0.000 2.171 160 F HA -0.167 4.361 4.527 0.002 0.000 0.300 160 F C 2.489 178.281 175.800 -0.012 0.000 1.090 160 F CA 0.592 58.600 58.000 0.012 0.000 1.293 160 F CB -0.455 38.539 39.000 -0.009 0.000 1.013 160 F HN -0.160 nan 8.300 nan 0.000 0.486 161 V N -0.196 119.823 119.914 0.176 0.000 2.295 161 V HA -0.284 3.837 4.120 0.002 0.000 0.246 161 V C 1.898 178.043 176.094 0.084 0.000 1.049 161 V CA 2.033 64.397 62.300 0.105 0.000 1.024 161 V CB -0.573 31.297 31.823 0.079 0.000 0.648 161 V HN 0.235 nan 8.190 nan 0.000 0.447 162 D N 0.399 120.842 120.400 0.073 0.000 2.178 162 D HA -0.100 4.542 4.640 0.002 0.000 0.201 162 D C 2.191 178.518 176.300 0.045 0.000 0.980 162 D CA 1.552 55.588 54.000 0.061 0.000 0.842 162 D CB -0.242 40.593 40.800 0.059 0.000 0.948 162 D HN 0.456 nan 8.370 nan 0.000 0.472 163 A N 1.116 123.943 122.820 0.012 0.000 1.873 163 A HA 0.006 4.327 4.320 0.002 0.000 0.215 163 A C 2.337 179.909 177.584 -0.021 0.000 1.186 163 A CA 2.042 54.055 52.037 -0.040 0.000 0.616 163 A CB -0.735 18.183 19.000 -0.138 0.000 0.823 163 A HN 0.224 nan 8.150 nan 0.000 0.442 164 A N -0.394 122.432 122.820 0.011 0.000 1.902 164 A HA -0.182 4.140 4.320 0.002 0.000 0.217 164 A C 2.298 180.007 177.584 0.208 0.000 1.181 164 A CA 1.729 53.799 52.037 0.056 0.000 0.623 164 A CB -0.533 18.501 19.000 0.057 0.000 0.818 164 A HN 0.460 nan 8.150 nan 0.000 0.443 165 R N 0.088 120.681 120.500 0.154 0.000 2.081 165 R HA -0.102 4.239 4.340 0.002 0.000 0.235 165 R C 2.235 178.619 176.300 0.140 0.000 1.131 165 R CA 1.676 57.865 56.100 0.149 0.000 0.960 165 R CB -0.404 29.955 30.300 0.099 0.000 0.856 165 R HN 0.585 nan 8.270 nan 0.000 0.436 166 R N -0.067 120.500 120.500 0.112 0.000 2.081 166 R HA -0.067 4.274 4.340 0.002 0.000 0.235 166 R C 2.383 178.782 176.300 0.165 0.000 1.131 166 R CA 1.481 57.649 56.100 0.114 0.000 0.960 166 R CB -0.385 29.965 30.300 0.084 0.000 0.856 166 R HN 0.262 nan 8.270 nan 0.000 0.436 167 A N 1.366 124.284 122.820 0.164 0.000 1.902 167 A HA -0.189 4.132 4.320 0.002 0.000 0.217 167 A C 2.151 180.023 177.584 0.480 0.000 1.181 167 A CA 1.331 53.535 52.037 0.279 0.000 0.623 167 A CB -0.512 18.492 19.000 0.007 0.000 0.818 167 A HN 0.253 nan 8.150 nan 0.000 0.443 168 R N -0.187 120.588 120.500 0.458 0.000 2.080 168 R HA -0.199 4.142 4.340 0.002 0.000 0.236 168 R C 1.186 177.562 176.300 0.127 0.000 1.137 168 R CA 2.120 58.371 56.100 0.251 0.000 0.943 168 R CB -0.494 29.866 30.300 0.100 0.000 0.846 168 R HN 0.410 nan 8.270 nan 0.000 0.431 169 D N 0.004 120.476 120.400 0.121 0.000 2.264 169 D HA -0.063 4.578 4.640 0.002 0.000 0.208 169 D C 1.413 177.760 176.300 0.079 0.000 0.966 169 D CA 1.151 55.195 54.000 0.073 0.000 0.864 169 D CB 0.035 40.875 40.800 0.067 0.000 0.933 169 D HN 0.430 nan 8.370 nan 0.000 0.499 170 A N -0.336 122.564 122.820 0.133 0.000 2.169 170 A HA 0.385 4.706 4.320 0.002 0.000 0.212 170 A C 1.831 179.397 177.584 -0.029 0.000 1.153 170 A CA 1.246 53.340 52.037 0.095 0.000 0.756 170 A CB 0.052 19.175 19.000 0.204 0.000 0.813 170 A HN 0.262 nan 8.150 nan 0.000 0.471 171 G N -2.367 106.438 108.800 0.008 0.000 2.192 171 G HA2 -0.174 3.787 3.960 0.002 0.000 0.193 171 G HA3 -0.174 3.787 3.960 0.002 0.000 0.193 171 G C 0.014 174.893 174.900 -0.035 0.000 0.999 171 G CA -0.219 44.850 45.100 -0.052 0.000 0.659 171 G HN 0.246 nan 8.290 nan 0.000 0.503 172 F N 1.351 121.378 119.950 0.130 0.000 2.595 172 F HA 0.390 4.918 4.527 0.002 0.000 0.359 172 F C 1.602 177.570 175.800 0.279 0.000 1.147 172 F CA 1.032 59.153 58.000 0.201 0.000 1.341 172 F CB 0.619 39.748 39.000 0.215 0.000 1.104 172 F HN 0.137 nan 8.300 nan 0.000 0.603 173 E N 1.630 122.122 120.200 0.486 0.000 2.538 173 E HA 0.037 4.388 4.350 0.002 0.000 0.207 173 E C -0.886 176.083 176.600 0.614 0.000 1.002 173 E CA -0.026 56.612 56.400 0.398 0.000 0.952 173 E CB 0.797 30.647 29.700 0.249 0.000 1.031 173 E HN 0.484 nan 8.360 nan 0.000 0.476 174 W N 1.026 122.613 121.300 0.479 0.000 3.827 174 W HA 0.445 5.107 4.660 0.002 0.000 0.307 174 W C -2.284 174.251 176.519 0.028 0.000 1.204 174 W CA -0.718 56.800 57.345 0.289 0.000 1.250 174 W CB 0.809 30.365 29.460 0.160 0.000 1.281 174 W HN -0.164 nan 8.180 nan 0.000 0.494 175 I N 4.383 124.793 120.570 -0.267 0.000 2.689 175 I HA 0.453 4.624 4.170 0.002 0.000 0.299 175 I C -1.056 174.802 176.117 -0.432 0.000 1.059 175 I CA -0.482 60.475 61.300 -0.573 0.000 1.055 175 I CB 2.281 39.427 38.000 -1.423 0.000 1.243 175 I HN 0.480 nan 8.210 nan 0.000 0.425 176 E N 7.370 127.381 120.200 -0.314 0.000 2.265 176 E HA 0.384 4.735 4.350 0.002 0.000 0.262 176 E C -1.767 174.656 176.600 -0.295 0.000 0.889 176 E CA -0.651 55.600 56.400 -0.248 0.000 0.789 176 E CB 1.524 31.182 29.700 -0.069 0.000 1.221 176 E HN 0.557 nan 8.360 nan 0.000 0.414 177 L N 3.875 124.842 121.223 -0.426 0.000 2.331 177 L HA 0.229 4.570 4.340 0.002 0.000 0.278 177 L C 0.237 176.829 176.870 -0.464 0.000 1.106 177 L CA -0.627 53.891 54.840 -0.537 0.000 0.824 177 L CB 0.487 41.920 42.059 -1.043 0.000 1.142 177 L HN 0.520 nan 8.230 nan 0.000 0.443 178 H N 4.421 123.351 119.070 -0.232 0.000 2.882 178 H HA 0.183 4.740 4.556 0.002 0.000 0.258 178 H C -0.251 175.228 175.328 0.252 0.000 1.579 178 H CA -0.857 55.202 56.048 0.019 0.000 1.340 178 H CB 0.087 29.942 29.762 0.155 0.000 1.645 178 H HN 0.319 nan 8.280 nan 0.000 0.541 179 F N 1.735 121.918 119.950 0.389 0.000 2.660 179 F HA 0.412 4.940 4.527 0.002 0.000 0.297 179 F C 1.070 177.146 175.800 0.460 0.000 1.132 179 F CA -0.241 57.969 58.000 0.349 0.000 1.372 179 F CB -0.724 38.395 39.000 0.197 0.000 1.003 179 F HN 0.439 nan 8.300 nan 0.000 0.524 180 A N -1.801 121.384 122.820 0.608 0.000 2.347 180 A HA 0.643 4.965 4.320 0.002 0.000 0.301 180 A C 0.126 177.903 177.584 0.321 0.000 1.163 180 A CA -0.534 51.735 52.037 0.387 0.000 0.860 180 A CB 0.326 19.388 19.000 0.103 0.000 1.367 180 A HN 0.565 nan 8.150 nan 0.000 0.461 181 H N -1.221 118.081 119.070 0.388 0.000 2.862 181 H HA -0.196 4.361 4.556 0.002 0.000 0.290 181 H C 1.206 176.389 175.328 -0.242 0.000 1.211 181 H CA 0.975 57.178 56.048 0.258 0.000 1.140 181 H CB -1.526 28.369 29.762 0.223 0.000 1.341 181 H HN 2.232 nan 8.280 nan 0.000 0.392 182 G N -1.625 107.228 108.800 0.089 0.000 2.148 182 G HA2 -0.379 3.582 3.960 0.002 0.000 0.254 182 G HA3 -0.379 3.582 3.960 0.002 0.000 0.254 182 G C 0.084 174.960 174.900 -0.041 0.000 0.981 182 G CA 0.721 45.847 45.100 0.043 0.000 0.670 182 G HN 0.514 nan 8.290 nan 0.000 0.528 183 Y N -1.237 119.184 120.300 0.202 0.000 2.370 183 Y HA 0.592 5.143 4.550 0.002 0.000 0.377 183 Y C 1.829 177.861 175.900 0.220 0.000 1.371 183 Y CA -0.653 57.546 58.100 0.166 0.000 1.756 183 Y CB -0.551 37.945 38.460 0.060 0.000 1.693 183 Y HN 0.029 nan 8.280 nan 0.000 0.595 184 L N 1.131 122.624 121.223 0.450 0.000 1.963 184 L HA -0.144 4.197 4.340 0.002 0.000 0.220 184 L C 2.244 179.331 176.870 0.362 0.000 1.076 184 L CA 2.580 57.610 54.840 0.317 0.000 0.772 184 L CB -1.401 40.814 42.059 0.260 0.000 0.892 184 L HN 0.847 nan 8.230 nan 0.000 0.435 185 G N -1.760 107.333 108.800 0.487 0.000 2.476 185 G HA2 -0.410 3.551 3.960 0.002 0.000 0.218 185 G HA3 -0.410 3.551 3.960 0.002 0.000 0.218 185 G C 1.503 176.641 174.900 0.397 0.000 1.164 185 G CA 1.028 46.388 45.100 0.434 0.000 0.768 185 G HN 0.522 nan 8.290 nan 0.000 0.560 186 Q N 1.226 121.296 119.800 0.449 0.000 2.084 186 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 186 Q C 2.713 178.943 176.000 0.383 0.000 0.978 186 Q CA 2.329 58.407 55.803 0.457 0.000 0.844 186 Q CB -0.399 28.575 28.738 0.393 0.000 0.898 186 Q HN 0.552 nan 8.270 nan 0.000 0.426 187 S N -1.257 114.608 115.700 0.276 0.000 2.447 187 S HA -0.089 4.382 4.470 0.002 0.000 0.233 187 S C 1.658 176.291 174.600 0.055 0.000 1.006 187 S CA 0.673 58.960 58.200 0.145 0.000 0.957 187 S CB -0.527 62.710 63.200 0.061 0.000 0.773 187 S HN 0.404 nan 8.310 nan 0.000 0.507 188 F N 0.611 120.608 119.950 0.079 0.000 2.234 188 F HA 0.218 4.746 4.527 0.002 0.000 0.296 188 F C 1.924 177.802 175.800 0.129 0.000 1.089 188 F CA 0.683 58.703 58.000 0.033 0.000 1.343 188 F CB -0.428 38.539 39.000 -0.055 0.000 1.040 188 F HN 0.267 nan 8.300 nan 0.000 0.498 189 F N -0.035 120.067 119.950 0.254 0.000 2.206 189 F HA 0.024 4.553 4.527 0.002 0.000 0.298 189 F C 1.667 177.569 175.800 0.170 0.000 1.090 189 F CA 0.563 58.689 58.000 0.209 0.000 1.323 189 F CB -0.450 38.733 39.000 0.304 0.000 1.028 189 F HN -0.245 nan 8.300 nan 0.000 0.492 190 S N 0.636 116.465 115.700 0.214 0.000 2.528 190 S HA 0.041 4.513 4.470 0.002 0.000 0.277 190 S C 1.042 175.627 174.600 -0.024 0.000 1.297 190 S CA -0.438 57.820 58.200 0.098 0.000 1.052 190 S CB 0.621 63.959 63.200 0.229 0.000 0.917 190 S HN 0.434 nan 8.310 nan 0.000 0.492 191 E N 2.759 122.877 120.200 -0.135 0.000 2.418 191 E HA -0.113 4.238 4.350 0.002 0.000 0.197 191 E C 1.094 177.616 176.600 -0.130 0.000 1.026 191 E CA 0.546 56.851 56.400 -0.158 0.000 0.862 191 E CB -0.039 29.534 29.700 -0.212 0.000 0.799 191 E HN 0.698 nan 8.360 nan 0.000 0.518 192 H N -0.083 118.971 119.070 -0.027 0.000 2.389 192 H HA -0.038 4.519 4.556 0.002 0.000 0.299 192 H C 2.337 177.647 175.328 -0.030 0.000 1.081 192 H CA 1.797 57.829 56.048 -0.027 0.000 1.345 192 H CB 0.206 29.958 29.762 -0.017 0.000 1.393 192 H HN 0.184 nan 8.280 nan 0.000 0.520 193 S N -0.517 115.247 115.700 0.105 0.000 2.505 193 S HA 0.016 4.487 4.470 0.002 0.000 0.216 193 S C 0.766 175.335 174.600 -0.052 0.000 1.018 193 S CA -0.428 57.792 58.200 0.033 0.000 0.911 193 S CB 0.366 63.597 63.200 0.052 0.000 0.818 193 S HN 0.097 nan 8.310 nan 0.000 0.497 194 N N 1.851 120.516 118.700 -0.059 0.000 2.469 194 N HA 0.343 5.085 4.740 0.002 0.000 0.253 194 N C -0.322 175.149 175.510 -0.065 0.000 0.970 194 N CA -0.289 52.700 53.050 -0.103 0.000 0.940 194 N CB 0.990 39.422 38.487 -0.092 0.000 1.128 194 N HN -0.016 nan 8.380 nan 0.000 0.503 195 K N 2.473 122.837 120.400 -0.060 0.000 2.438 195 K HA 0.225 4.546 4.320 0.002 0.000 0.205 195 K C 0.193 176.777 176.600 -0.026 0.000 1.033 195 K CA -0.249 56.015 56.287 -0.039 0.000 1.089 195 K CB 0.610 33.090 32.500 -0.033 0.000 0.857 195 K HN 0.454 nan 8.250 nan 0.000 0.522 196 R N 0.953 121.442 120.500 -0.019 0.000 2.756 196 R HA 0.009 4.351 4.340 0.002 0.000 0.264 196 R C 1.025 177.337 176.300 0.019 0.000 1.026 196 R CA 0.861 56.968 56.100 0.013 0.000 1.121 196 R CB 0.154 30.489 30.300 0.059 0.000 0.999 196 R HN 0.107 nan 8.270 nan 0.000 0.449 197 T N -3.372 111.197 114.554 0.025 0.000 3.084 197 T HA 0.041 4.392 4.350 0.002 0.000 0.270 197 T C 0.115 174.830 174.700 0.025 0.000 1.008 197 T CA -0.523 61.587 62.100 0.016 0.000 0.900 197 T CB -0.106 68.767 68.868 0.008 0.000 1.084 197 T HN 0.645 nan 8.240 nan 0.000 0.538 198 D N 1.506 121.937 120.400 0.052 0.000 2.530 198 D HA 0.528 5.169 4.640 0.002 0.000 0.282 198 D C 1.586 177.900 176.300 0.024 0.000 1.204 198 D CA -0.481 53.553 54.000 0.056 0.000 1.093 198 D CB 0.230 41.094 40.800 0.108 0.000 1.154 198 D HN 0.023 nan 8.370 nan 0.000 0.593 199 A N -1.596 121.206 122.820 -0.030 0.000 2.248 199 A HA -0.059 4.262 4.320 0.002 0.000 0.210 199 A C 0.784 178.137 177.584 -0.385 0.000 1.174 199 A CA 0.698 52.600 52.037 -0.224 0.000 0.750 199 A CB -0.945 17.854 19.000 -0.335 0.000 0.780 199 A HN 0.499 nan 8.150 nan 0.000 0.478 200 Y N -1.014 119.319 120.300 0.054 0.000 2.584 200 Y HA 0.447 4.998 4.550 0.002 0.000 0.254 200 Y C 1.128 177.108 175.900 0.133 0.000 1.177 200 Y CA 0.004 58.167 58.100 0.106 0.000 1.216 200 Y CB 0.567 39.135 38.460 0.180 0.000 1.172 200 Y HN 0.286 nan 8.280 nan 0.000 0.529 201 G N -2.090 106.791 108.800 0.135 0.000 2.660 201 G HA2 0.507 4.468 3.960 0.002 0.000 0.290 201 G HA3 0.507 4.468 3.960 0.002 0.000 0.290 201 G C 0.177 175.083 174.900 0.010 0.000 1.432 201 G CA -0.145 44.999 45.100 0.073 0.000 0.807 201 G HN 0.343 nan 8.290 nan 0.000 0.485 202 G N -0.126 108.666 108.800 -0.013 0.000 4.492 202 G HA2 0.042 4.003 3.960 0.002 0.000 0.265 202 G HA3 0.042 4.003 3.960 0.002 0.000 0.265 202 G C 1.089 175.970 174.900 -0.032 0.000 1.702 202 G CA 0.795 45.881 45.100 -0.025 0.000 1.266 202 G HN 2.326 nan 8.290 nan 0.000 0.643 203 S N 0.703 116.389 115.700 -0.024 0.000 2.645 203 S HA 0.590 5.061 4.470 0.002 0.000 0.266 203 S C 1.100 175.704 174.600 0.006 0.000 1.258 203 S CA 0.623 58.824 58.200 0.001 0.000 0.990 203 S CB 1.327 64.532 63.200 0.008 0.000 0.967 203 S HN 1.450 nan 8.310 nan 0.000 0.556 204 F N 1.302 121.200 119.950 -0.087 0.000 2.126 204 F HA -0.113 4.416 4.527 0.002 0.000 0.299 204 F C 1.688 177.465 175.800 -0.038 0.000 1.096 204 F CA 2.113 60.060 58.000 -0.089 0.000 1.255 204 F CB -0.663 38.307 39.000 -0.049 0.000 0.997 204 F HN 0.597 nan 8.300 nan 0.000 0.479 205 D N 0.113 120.420 120.400 -0.154 0.000 2.117 205 D HA -0.162 4.479 4.640 0.002 0.000 0.198 205 D C 1.902 178.066 176.300 -0.227 0.000 0.982 205 D CA 1.221 55.074 54.000 -0.245 0.000 0.828 205 D CB -0.493 40.255 40.800 -0.086 0.000 0.967 205 D HN 0.304 nan 8.370 nan 0.000 0.464 206 N N 0.551 119.160 118.700 -0.151 0.000 2.142 206 N HA -0.043 4.698 4.740 0.002 0.000 0.186 206 N C 1.719 177.196 175.510 -0.055 0.000 1.023 206 N CA 0.575 53.550 53.050 -0.125 0.000 0.852 206 N CB -0.135 38.302 38.487 -0.083 0.000 0.998 206 N HN 0.174 nan 8.380 nan 0.000 0.424 207 R N -0.060 120.393 120.500 -0.077 0.000 2.189 207 R HA 0.144 4.485 4.340 0.002 0.000 0.223 207 R C 1.568 177.904 176.300 0.060 0.000 1.092 207 R CA 0.748 56.843 56.100 -0.008 0.000 0.989 207 R CB 0.007 30.198 30.300 -0.181 0.000 0.876 207 R HN 0.110 nan 8.270 nan 0.000 0.457 208 S N 0.204 115.836 115.700 -0.113 0.000 2.501 208 S HA 0.021 4.493 4.470 0.002 0.000 0.220 208 S C 1.621 176.161 174.600 -0.101 0.000 0.997 208 S CA 0.177 58.307 58.200 -0.118 0.000 0.919 208 S CB 0.104 63.030 63.200 -0.458 0.000 0.778 208 S HN 0.281 nan 8.310 nan 0.000 0.523 209 R N 0.660 121.118 120.500 -0.070 0.000 2.080 209 R HA -0.146 4.195 4.340 0.002 0.000 0.236 209 R C 2.037 178.355 176.300 0.030 0.000 1.137 209 R CA 1.693 57.761 56.100 -0.054 0.000 0.943 209 R CB -0.461 29.738 30.300 -0.168 0.000 0.846 209 R HN 0.424 nan 8.270 nan 0.000 0.431 210 F N 1.148 121.054 119.950 -0.073 0.000 2.065 210 F HA -0.252 4.276 4.527 0.002 0.000 0.298 210 F C 1.707 177.266 175.800 -0.401 0.000 1.112 210 F CA 1.655 59.432 58.000 -0.372 0.000 1.212 210 F CB -0.346 38.046 39.000 -1.014 0.000 0.975 210 F HN -0.002 nan 8.300 nan 0.000 0.476 211 L N -0.029 120.953 121.223 -0.402 0.000 2.056 211 L HA -0.194 4.147 4.340 0.002 0.000 0.207 211 L C 2.433 179.108 176.870 -0.326 0.000 1.078 211 L CA 1.456 55.870 54.840 -0.710 0.000 0.749 211 L CB -1.113 40.557 42.059 -0.649 0.000 0.901 211 L HN 0.175 nan 8.230 nan 0.000 0.433 212 L N -0.928 120.217 121.223 -0.130 0.000 2.056 212 L HA -0.191 4.150 4.340 0.002 0.000 0.207 212 L C 2.566 179.374 176.870 -0.103 0.000 1.078 212 L CA 1.219 56.043 54.840 -0.026 0.000 0.749 212 L CB -0.482 41.546 42.059 -0.051 0.000 0.901 212 L HN 0.324 nan 8.230 nan 0.000 0.433 213 E N -0.698 119.400 120.200 -0.170 0.000 2.106 213 E HA -0.173 4.178 4.350 0.002 0.000 0.192 213 E C 2.084 178.537 176.600 -0.245 0.000 0.984 213 E CA 1.647 57.947 56.400 -0.167 0.000 0.806 213 E CB -0.042 29.587 29.700 -0.118 0.000 0.750 213 E HN 0.455 nan 8.360 nan 0.000 0.458 214 T N 1.540 115.838 114.554 -0.428 0.000 2.812 214 T HA -0.119 4.233 4.350 0.002 0.000 0.264 214 T C 1.818 176.384 174.700 -0.224 0.000 1.042 214 T CA 0.586 62.419 62.100 -0.445 0.000 1.140 214 T CB -0.212 68.171 68.868 -0.807 0.000 0.870 214 T HN 0.023 nan 8.240 nan 0.000 0.445 215 L N 1.743 122.877 121.223 -0.148 0.000 1.990 215 L HA -0.055 4.287 4.340 0.002 0.000 0.213 215 L C 2.643 179.460 176.870 -0.088 0.000 1.072 215 L CA 2.154 56.923 54.840 -0.119 0.000 0.755 215 L CB -1.174 40.826 42.059 -0.098 0.000 0.889 215 L HN 0.240 nan 8.230 nan 0.000 0.432 216 A N -0.693 122.086 122.820 -0.068 0.000 1.883 216 A HA -0.157 4.164 4.320 0.002 0.000 0.217 216 A C 2.440 180.004 177.584 -0.034 0.000 1.186 216 A CA 2.162 54.175 52.037 -0.041 0.000 0.624 216 A CB -1.266 17.713 19.000 -0.035 0.000 0.822 216 A HN 0.610 nan 8.150 nan 0.000 0.444 217 A N -0.776 122.013 122.820 -0.052 0.000 1.902 217 A HA 0.008 4.329 4.320 0.002 0.000 0.217 217 A C 2.211 179.796 177.584 0.001 0.000 1.181 217 A CA 1.758 53.780 52.037 -0.026 0.000 0.623 217 A CB -0.875 18.102 19.000 -0.039 0.000 0.818 217 A HN 0.408 nan 8.150 nan 0.000 0.443 218 V N -0.070 119.836 119.914 -0.014 0.000 2.515 218 V HA -0.198 3.923 4.120 0.002 0.000 0.250 218 V C 2.563 178.693 176.094 0.061 0.000 1.058 218 V CA 2.015 64.325 62.300 0.017 0.000 1.064 218 V CB -0.768 31.026 31.823 -0.049 0.000 0.675 218 V HN 0.626 nan 8.190 nan 0.000 0.461 219 R N 0.061 120.580 120.500 0.031 0.000 2.193 219 R HA -0.158 4.183 4.340 0.002 0.000 0.229 219 R C 2.045 178.390 176.300 0.074 0.000 1.110 219 R CA 1.317 57.456 56.100 0.065 0.000 0.988 219 R CB -0.039 30.275 30.300 0.024 0.000 0.871 219 R HN 0.633 nan 8.270 nan 0.000 0.458 220 E N -0.335 119.897 120.200 0.054 0.000 2.285 220 E HA -0.103 4.248 4.350 0.002 0.000 0.194 220 E C 1.747 178.379 176.600 0.054 0.000 0.997 220 E CA 1.240 57.665 56.400 0.042 0.000 0.845 220 E CB 0.417 30.133 29.700 0.027 0.000 0.782 220 E HN 0.343 nan 8.360 nan 0.000 0.491 221 V N -2.834 117.135 119.914 0.092 0.000 3.212 221 V HA 0.147 4.269 4.120 0.002 0.000 0.244 221 V C 0.833 177.013 176.094 0.143 0.000 1.151 221 V CA -0.517 61.843 62.300 0.100 0.000 1.119 221 V CB -0.257 31.632 31.823 0.111 0.000 0.838 221 V HN 0.199 nan 8.190 nan 0.000 0.470 222 W N 3.374 124.660 121.300 -0.024 0.000 2.303 222 W HA 0.387 5.048 4.660 0.002 0.000 0.318 222 W C -2.603 173.896 176.519 -0.033 0.000 1.362 222 W CA -1.991 55.336 57.345 -0.031 0.000 1.234 222 W CB 0.958 30.385 29.460 -0.054 0.000 1.248 222 W HN 0.178 nan 8.180 nan 0.000 0.546 223 P HA -0.106 nan 4.420 nan 0.000 0.266 223 P C 0.322 177.422 177.300 -0.333 0.000 1.195 223 P CA 0.637 63.456 63.100 -0.467 0.000 0.768 223 P CB 0.693 32.042 31.700 -0.586 0.000 0.838 224 E N 2.441 122.545 120.200 -0.161 0.000 2.274 224 E HA -0.151 4.200 4.350 0.002 0.000 0.194 224 E C 1.288 177.837 176.600 -0.085 0.000 0.996 224 E CA 0.938 57.291 56.400 -0.079 0.000 0.840 224 E CB -0.354 29.316 29.700 -0.050 0.000 0.772 224 E HN 0.409 nan 8.360 nan 0.000 0.491 225 N N 0.033 118.656 118.700 -0.128 0.000 2.336 225 N HA -0.026 4.715 4.740 0.002 0.000 0.189 225 N C -0.215 175.238 175.510 -0.095 0.000 1.113 225 N CA 0.144 53.135 53.050 -0.099 0.000 0.858 225 N CB 0.133 38.565 38.487 -0.092 0.000 0.970 225 N HN 0.113 nan 8.380 nan 0.000 0.471 226 L N 0.906 122.046 121.223 -0.138 0.000 2.322 226 L HA 0.502 4.843 4.340 0.002 0.000 0.281 226 L C -2.484 174.484 176.870 0.164 0.000 1.014 226 L CA -2.349 52.475 54.840 -0.027 0.000 0.815 226 L CB 1.981 43.919 42.059 -0.202 0.000 1.247 226 L HN -0.280 nan 8.230 nan 0.000 0.421 227 P HA -0.045 nan 4.420 nan 0.000 0.261 227 P C -0.898 176.284 177.300 -0.197 0.000 1.183 227 P CA 0.013 62.972 63.100 -0.235 0.000 0.761 227 P CB 0.430 31.674 31.700 -0.759 0.000 0.785 228 L N 5.308 126.404 121.223 -0.210 0.000 2.298 228 L HA 0.617 4.958 4.340 0.002 0.000 0.284 228 L C -0.036 176.593 176.870 -0.401 0.000 1.013 228 L CA 0.134 54.778 54.840 -0.327 0.000 0.824 228 L CB 0.871 42.854 42.059 -0.126 0.000 1.221 228 L HN 0.458 nan 8.230 nan 0.000 0.418 229 T N 2.132 116.394 114.554 -0.486 0.000 2.864 229 T HA 1.003 5.354 4.350 0.002 0.000 0.289 229 T C -0.639 173.841 174.700 -0.368 0.000 1.082 229 T CA -0.270 61.608 62.100 -0.371 0.000 1.009 229 T CB 1.764 70.441 68.868 -0.317 0.000 1.234 229 T HN 0.998 nan 8.240 nan 0.000 0.526 230 A N 0.614 123.261 122.820 -0.289 0.000 2.587 230 A HA 0.849 5.171 4.320 0.002 0.000 0.293 230 A C -0.840 176.672 177.584 -0.119 0.000 1.087 230 A CA -1.060 50.768 52.037 -0.349 0.000 0.692 230 A CB 1.719 20.372 19.000 -0.579 0.000 1.291 230 A HN 1.000 nan 8.150 nan 0.000 0.407 231 R N 0.372 120.828 120.500 -0.074 0.000 2.514 231 R HA 0.701 5.042 4.340 0.002 0.000 0.301 231 R C -2.044 174.439 176.300 0.304 0.000 0.962 231 R CA -0.381 55.766 56.100 0.078 0.000 0.882 231 R CB 1.125 31.397 30.300 -0.046 0.000 1.143 231 R HN 0.686 nan 8.270 nan 0.000 0.452 232 F N 2.033 122.064 119.950 0.136 0.000 2.588 232 F HA 0.441 4.969 4.527 0.002 0.000 0.318 232 F C -0.662 175.233 175.800 0.159 0.000 1.155 232 F CA -1.025 57.097 58.000 0.204 0.000 0.967 232 F CB 1.980 41.133 39.000 0.256 0.000 1.236 232 F HN 0.595 nan 8.300 nan 0.000 0.455 233 G N 4.209 112.889 108.800 -0.199 0.000 2.365 233 G HA2 0.451 4.413 3.960 0.002 0.000 0.293 233 G HA3 0.451 4.413 3.960 0.002 0.000 0.293 233 G C 0.596 175.065 174.900 -0.719 0.000 1.128 233 G CA -0.018 44.919 45.100 -0.271 0.000 0.971 233 G HN 1.063 nan 8.290 nan 0.000 0.422 234 V N 1.356 120.964 119.914 -0.510 0.000 3.406 234 V HA 0.420 4.542 4.120 0.002 0.000 0.263 234 V C 0.806 176.726 176.094 -0.290 0.000 1.172 234 V CA 0.871 62.885 62.300 -0.477 0.000 1.140 234 V CB -1.437 30.239 31.823 -0.244 0.000 0.784 234 V HN 0.707 nan 8.190 nan 0.000 0.467 235 L N -3.839 117.213 121.223 -0.284 0.000 2.600 235 L HA 0.713 5.054 4.340 0.002 0.000 0.257 235 L C 0.067 176.756 176.870 -0.303 0.000 1.048 235 L CA -0.650 54.014 54.840 -0.292 0.000 0.869 235 L CB 1.917 43.721 42.059 -0.425 0.000 1.482 235 L HN -0.167 nan 8.230 nan 0.000 0.408 236 E N 0.156 120.199 120.200 -0.262 0.000 2.514 236 E HA 0.107 4.458 4.350 0.002 0.000 0.215 236 E C -0.829 175.715 176.600 -0.094 0.000 0.946 236 E CA -0.020 56.283 56.400 -0.163 0.000 1.038 236 E CB 0.484 30.163 29.700 -0.036 0.000 1.069 236 E HN 0.675 nan 8.360 nan 0.000 0.503 237 Y N 2.045 122.269 120.300 -0.128 0.000 3.234 237 Y HA -0.201 4.350 4.550 0.002 0.000 0.207 237 Y C 0.425 176.267 175.900 -0.097 0.000 1.316 237 Y CA 0.787 58.810 58.100 -0.129 0.000 1.309 237 Y CB -2.078 36.259 38.460 -0.205 0.000 1.408 237 Y HN 0.177 nan 8.280 nan 0.000 0.544 238 D N -1.438 118.975 120.400 0.022 0.000 2.440 238 D HA 0.391 5.033 4.640 0.002 0.000 0.216 238 D C 1.653 177.974 176.300 0.036 0.000 1.150 238 D CA 0.436 54.453 54.000 0.028 0.000 0.832 238 D CB 0.256 41.092 40.800 0.060 0.000 0.992 238 D HN 0.579 nan 8.370 nan 0.000 0.502 239 G N 1.130 109.943 108.800 0.022 0.000 2.176 239 G HA2 -0.332 3.629 3.960 0.002 0.000 0.253 239 G HA3 -0.332 3.629 3.960 0.002 0.000 0.253 239 G C 0.756 175.656 174.900 0.000 0.000 0.979 239 G CA -0.038 45.069 45.100 0.013 0.000 0.641 239 G HN 0.435 nan 8.290 nan 0.000 0.530 240 R N 0.026 120.523 120.500 -0.005 0.000 2.748 240 R HA 0.251 4.593 4.340 0.002 0.000 0.395 240 R C 0.642 176.913 176.300 -0.047 0.000 1.128 240 R CA -0.195 55.892 56.100 -0.022 0.000 1.042 240 R CB 0.272 30.561 30.300 -0.017 0.000 1.392 240 R HN 0.150 nan 8.270 nan 0.000 0.582 241 D N 1.245 121.604 120.400 -0.069 0.000 2.117 241 D HA -0.182 4.459 4.640 0.002 0.000 0.198 241 D C 1.705 177.950 176.300 -0.093 0.000 0.982 241 D CA 1.301 55.227 54.000 -0.123 0.000 0.828 241 D CB 0.347 41.047 40.800 -0.167 0.000 0.967 241 D HN 0.189 nan 8.370 nan 0.000 0.464 242 E N 0.884 121.047 120.200 -0.062 0.000 2.077 242 E HA -0.185 4.166 4.350 0.002 0.000 0.193 242 E C 1.924 178.497 176.600 -0.046 0.000 0.989 242 E CA 1.340 57.710 56.400 -0.049 0.000 0.800 242 E CB -0.051 29.627 29.700 -0.035 0.000 0.746 242 E HN 0.180 nan 8.360 nan 0.000 0.452 243 Q N -0.736 119.037 119.800 -0.044 0.000 2.083 243 Q HA -0.022 4.320 4.340 0.002 0.000 0.198 243 Q C 2.233 178.217 176.000 -0.028 0.000 0.969 243 Q CA 2.041 57.818 55.803 -0.044 0.000 0.838 243 Q CB -0.406 28.304 28.738 -0.048 0.000 0.900 243 Q HN 0.231 nan 8.270 nan 0.000 0.436 244 T N 1.045 115.588 114.554 -0.019 0.000 2.777 244 T HA -0.099 4.252 4.350 0.002 0.000 0.266 244 T C 1.639 176.365 174.700 0.042 0.000 1.040 244 T CA 0.842 62.960 62.100 0.031 0.000 1.141 244 T CB -0.282 68.591 68.868 0.008 0.000 0.868 244 T HN 0.070 nan 8.240 nan 0.000 0.444 245 L N 1.405 122.613 121.223 -0.025 0.000 2.046 245 L HA -0.032 4.309 4.340 0.002 0.000 0.208 245 L C 2.487 179.357 176.870 -0.001 0.000 1.077 245 L CA 1.827 56.647 54.840 -0.033 0.000 0.747 245 L CB -0.683 41.337 42.059 -0.064 0.000 0.896 245 L HN 0.301 nan 8.230 nan 0.000 0.432 246 E N -0.637 119.553 120.200 -0.016 0.000 2.038 246 E HA -0.275 4.077 4.350 0.002 0.000 0.195 246 E C 2.053 178.631 176.600 -0.037 0.000 1.000 246 E CA 1.725 58.104 56.400 -0.035 0.000 0.803 246 E CB -0.150 29.513 29.700 -0.062 0.000 0.750 246 E HN 0.604 nan 8.360 nan 0.000 0.448 247 E N -0.172 120.021 120.200 -0.011 0.000 2.077 247 E HA -0.148 4.203 4.350 0.002 0.000 0.193 247 E C 2.249 179.052 176.600 0.338 0.000 0.989 247 E CA 1.305 57.729 56.400 0.040 0.000 0.800 247 E CB 0.032 29.834 29.700 0.169 0.000 0.746 247 E HN 0.186 nan 8.360 nan 0.000 0.452 248 S N 0.799 116.687 115.700 0.313 0.000 2.368 248 S HA -0.129 4.343 4.470 0.002 0.000 0.225 248 S C 2.010 176.730 174.600 0.202 0.000 1.030 248 S CA 0.773 59.137 58.200 0.275 0.000 0.999 248 S CB -0.140 63.095 63.200 0.059 0.000 0.844 248 S HN 0.208 nan 8.310 nan 0.000 0.459 249 I N 1.180 121.814 120.570 0.108 0.000 2.394 249 I HA -0.156 4.015 4.170 0.002 0.000 0.251 249 I C 2.649 178.795 176.117 0.049 0.000 1.136 249 I CA 1.088 62.430 61.300 0.070 0.000 1.425 249 I CB -0.171 37.849 38.000 0.033 0.000 1.079 249 I HN 0.220 nan 8.210 nan 0.000 0.425 250 E N 1.074 121.300 120.200 0.042 0.000 2.072 250 E HA -0.242 4.110 4.350 0.002 0.000 0.191 250 E C 1.996 178.658 176.600 0.104 0.000 0.985 250 E CA 1.221 57.646 56.400 0.042 0.000 0.801 250 E CB -0.250 29.391 29.700 -0.098 0.000 0.750 250 E HN 0.289 nan 8.360 nan 0.000 0.452 251 L N 0.254 121.559 121.223 0.136 0.000 2.083 251 L HA -0.011 4.331 4.340 0.002 0.000 0.209 251 L C 2.145 178.677 176.870 -0.563 0.000 1.083 251 L CA 2.106 56.787 54.840 -0.264 0.000 0.752 251 L CB -1.039 40.697 42.059 -0.537 0.000 0.899 251 L HN 0.181 nan 8.230 nan 0.000 0.433 252 A N -0.147 122.533 122.820 -0.233 0.000 1.892 252 A HA -0.286 4.036 4.320 0.002 0.000 0.218 252 A C 2.407 180.001 177.584 0.016 0.000 1.188 252 A CA 2.164 54.188 52.037 -0.022 0.000 0.631 252 A CB -0.602 18.466 19.000 0.114 0.000 0.822 252 A HN 0.532 nan 8.150 nan 0.000 0.447 253 R N -0.838 119.664 120.500 0.002 0.000 2.091 253 R HA -0.123 4.218 4.340 0.002 0.000 0.238 253 R C 2.469 178.780 176.300 0.018 0.000 1.136 253 R CA 1.730 57.845 56.100 0.025 0.000 0.959 253 R CB -0.325 29.990 30.300 0.024 0.000 0.856 253 R HN 0.523 nan 8.270 nan 0.000 0.437 254 R N -0.443 120.034 120.500 -0.039 0.000 2.092 254 R HA -0.079 4.262 4.340 0.002 0.000 0.231 254 R C 2.049 178.381 176.300 0.054 0.000 1.119 254 R CA 1.127 57.207 56.100 -0.033 0.000 0.970 254 R CB -0.256 29.985 30.300 -0.099 0.000 0.864 254 R HN 0.123 nan 8.270 nan 0.000 0.440 255 F N 1.595 121.527 119.950 -0.031 0.000 2.069 255 F HA -0.186 4.342 4.527 0.002 0.000 0.298 255 F C 2.418 178.203 175.800 -0.026 0.000 1.113 255 F CA 1.045 59.019 58.000 -0.044 0.000 1.214 255 F CB -0.847 38.120 39.000 -0.055 0.000 0.978 255 F HN -0.053 nan 8.300 nan 0.000 0.474 256 K N 0.322 120.837 120.400 0.192 0.000 2.044 256 K HA -0.201 4.120 4.320 0.002 0.000 0.210 256 K C 2.199 178.842 176.600 0.071 0.000 1.049 256 K CA 1.528 57.877 56.287 0.104 0.000 0.927 256 K CB -0.361 32.188 32.500 0.082 0.000 0.713 256 K HN 0.176 nan 8.250 nan 0.000 0.443 257 A N 0.386 123.245 122.820 0.065 0.000 2.019 257 A HA -0.063 4.258 4.320 0.002 0.000 0.219 257 A C 2.008 179.617 177.584 0.043 0.000 1.164 257 A CA 1.727 53.790 52.037 0.044 0.000 0.644 257 A CB -0.624 18.397 19.000 0.035 0.000 0.805 257 A HN 0.532 nan 8.150 nan 0.000 0.449 258 G N -2.261 106.577 108.800 0.064 0.000 3.314 258 G HA2 0.406 4.367 3.960 0.002 0.000 0.238 258 G HA3 0.406 4.367 3.960 0.002 0.000 0.238 258 G C 0.989 175.908 174.900 0.030 0.000 1.184 258 G CA 0.429 45.559 45.100 0.050 0.000 0.806 258 G HN 1.576 nan 8.290 nan 0.000 0.536 259 G N -0.712 108.104 108.800 0.026 0.000 2.176 259 G HA2 -0.223 3.738 3.960 0.002 0.000 0.232 259 G HA3 -0.223 3.738 3.960 0.002 0.000 0.232 259 G C 0.282 175.170 174.900 -0.019 0.000 0.986 259 G CA 0.013 45.116 45.100 0.005 0.000 0.643 259 G HN 0.568 nan 8.290 nan 0.000 0.522 260 L N 1.769 122.980 121.223 -0.020 0.000 2.462 260 L HA 0.413 4.755 4.340 0.002 0.000 0.272 260 L C 1.043 177.886 176.870 -0.046 0.000 1.166 260 L CA 0.607 55.406 54.840 -0.070 0.000 0.880 260 L CB 0.600 42.623 42.059 -0.060 0.000 1.142 260 L HN 0.171 nan 8.230 nan 0.000 0.473 261 D N 4.310 124.652 120.400 -0.097 0.000 2.327 261 D HA 0.131 4.772 4.640 0.002 0.000 0.205 261 D C 0.004 176.280 176.300 -0.040 0.000 0.989 261 D CA 0.650 54.604 54.000 -0.077 0.000 0.873 261 D CB 0.636 41.355 40.800 -0.135 0.000 0.955 261 D HN 0.386 nan 8.370 nan 0.000 0.515 262 L N 0.234 121.421 121.223 -0.061 0.000 2.612 262 L HA 0.362 4.703 4.340 0.002 0.000 0.256 262 L C -2.242 174.639 176.870 0.019 0.000 0.949 262 L CA -0.857 53.996 54.840 0.022 0.000 0.867 262 L CB 2.342 44.448 42.059 0.078 0.000 1.417 262 L HN -0.255 nan 8.230 nan 0.000 0.414 263 L N 2.863 124.132 121.223 0.078 0.000 2.333 263 L HA 0.598 4.940 4.340 0.002 0.000 0.280 263 L C -0.490 176.449 176.870 0.115 0.000 1.004 263 L CA 0.237 55.138 54.840 0.101 0.000 0.820 263 L CB 1.912 44.070 42.059 0.166 0.000 1.247 263 L HN 0.605 nan 8.230 nan 0.000 0.416 264 S N 4.345 120.112 115.700 0.112 0.000 2.416 264 S HA 0.516 4.987 4.470 0.002 0.000 0.287 264 S C -0.522 174.159 174.600 0.135 0.000 1.139 264 S CA -0.579 57.690 58.200 0.114 0.000 1.058 264 S CB 0.207 63.465 63.200 0.097 0.000 0.967 264 S HN 0.453 nan 8.310 nan 0.000 0.495 265 V N 5.262 125.248 119.914 0.120 0.000 2.406 265 V HA 0.550 4.671 4.120 0.002 0.000 0.272 265 V C 0.547 176.712 176.094 0.118 0.000 1.043 265 V CA -0.168 62.197 62.300 0.109 0.000 0.915 265 V CB 1.057 32.924 31.823 0.073 0.000 0.988 265 V HN 0.874 nan 8.190 nan 0.000 0.466 266 S N 3.459 119.230 115.700 0.118 0.000 2.911 266 S HA 0.786 5.257 4.470 0.002 0.000 0.319 266 S C -0.749 173.898 174.600 0.079 0.000 1.154 266 S CA -0.447 57.872 58.200 0.198 0.000 0.857 266 S CB 2.027 65.490 63.200 0.437 0.000 1.279 266 S HN 0.368 nan 8.310 nan 0.000 0.593 267 V N 1.508 121.484 119.914 0.103 0.000 2.834 267 V HA 0.480 4.601 4.120 0.002 0.000 0.313 267 V C 1.644 177.629 176.094 -0.182 0.000 1.060 267 V CA 0.178 62.359 62.300 -0.198 0.000 0.989 267 V CB 1.237 32.765 31.823 -0.493 0.000 1.041 267 V HN 1.088 nan 8.190 nan 0.000 0.459 268 G N 1.289 109.951 108.800 -0.229 0.000 2.394 268 G HA2 -0.120 3.841 3.960 0.002 0.000 0.215 268 G HA3 -0.120 3.841 3.960 0.002 0.000 0.215 268 G C 0.604 175.601 174.900 0.162 0.000 1.165 268 G CA 0.358 45.457 45.100 -0.001 0.000 0.784 268 G HN 0.739 nan 8.290 nan 0.000 0.535 269 F N 0.461 120.508 119.950 0.161 0.000 3.056 269 F HA -0.235 4.294 4.527 0.002 0.000 0.266 269 F C 1.833 177.768 175.800 0.226 0.000 0.957 269 F CA 0.781 58.888 58.000 0.178 0.000 0.894 269 F CB -2.497 36.585 39.000 0.138 0.000 0.832 269 F HN 0.097 nan 8.300 nan 0.000 0.745 270 T N -0.122 114.590 114.554 0.264 0.000 2.857 270 T HA 0.081 4.432 4.350 0.002 0.000 0.266 270 T C 1.028 175.851 174.700 0.206 0.000 1.048 270 T CA 1.523 63.770 62.100 0.246 0.000 1.139 270 T CB -0.002 68.977 68.868 0.185 0.000 0.874 270 T HN 0.564 nan 8.240 nan 0.000 0.455 271 I N -2.046 118.507 120.570 -0.029 0.000 3.002 271 I HA 0.484 4.655 4.170 0.002 0.000 0.310 271 I C -2.377 173.510 176.117 -0.384 0.000 1.087 271 I CA -2.761 58.272 61.300 -0.445 0.000 1.017 271 I CB 2.225 39.917 38.000 -0.513 0.000 1.226 271 I HN -0.323 nan 8.210 nan 0.000 0.443 272 P HA 0.006 nan 4.420 nan 0.000 0.239 272 P C 0.081 177.329 177.300 -0.087 0.000 1.188 272 P CA 0.721 63.711 63.100 -0.183 0.000 0.794 272 P CB 0.018 31.598 31.700 -0.201 0.000 0.937 273 D N 1.632 121.932 120.400 -0.166 0.000 2.608 273 D HA 0.135 4.776 4.640 0.002 0.000 0.224 273 D C -0.112 176.143 176.300 -0.076 0.000 1.123 273 D CA 0.122 54.061 54.000 -0.102 0.000 1.030 273 D CB -0.546 40.184 40.800 -0.117 0.000 1.093 273 D HN 0.122 nan 8.370 nan 0.000 0.497 274 T N -0.592 113.942 114.554 -0.033 0.000 2.812 274 T HA 0.456 4.807 4.350 0.002 0.000 0.294 274 T C -0.505 174.179 174.700 -0.026 0.000 1.159 274 T CA -1.117 60.969 62.100 -0.023 0.000 1.008 274 T CB 1.510 70.368 68.868 -0.016 0.000 1.289 274 T HN -0.015 nan 8.240 nan 0.000 0.514 275 N N 0.919 119.588 118.700 -0.052 0.000 2.762 275 N HA 0.362 5.103 4.740 0.002 0.000 0.252 275 N C -1.141 174.170 175.510 -0.331 0.000 1.269 275 N CA -0.627 52.348 53.050 -0.124 0.000 0.799 275 N CB -0.058 38.380 38.487 -0.081 0.000 1.173 275 N HN 0.691 nan 8.380 nan 0.000 0.516 276 I N 2.638 122.892 120.570 -0.526 0.000 2.396 276 I HA 0.245 4.416 4.170 0.002 0.000 0.289 276 I C -1.505 173.830 176.117 -1.304 0.000 1.056 276 I CA -1.562 59.033 61.300 -1.175 0.000 1.365 276 I CB 1.119 38.239 38.000 -1.465 0.000 1.407 276 I HN 0.206 nan 8.210 nan 0.000 0.509 277 P HA 0.029 nan 4.420 nan 0.000 0.226 277 P C -0.860 175.795 177.300 -1.074 0.000 1.783 277 P CA -0.393 62.181 63.100 -0.877 0.000 0.980 277 P CB -0.516 30.817 31.700 -0.611 0.000 1.967 278 W N 1.885 122.624 121.300 -0.936 0.000 2.293 278 W HA 0.356 5.017 4.660 0.002 0.000 0.342 278 W C 1.183 177.456 176.519 -0.409 0.000 1.274 278 W CA 0.958 57.719 57.345 -0.975 0.000 1.290 278 W CB 0.370 29.532 29.460 -0.497 0.000 1.176 278 W HN 0.383 nan 8.180 nan 0.000 0.570 279 G N 2.236 111.151 108.800 0.191 0.000 2.387 279 G HA2 0.311 4.272 3.960 0.002 0.000 0.294 279 G HA3 0.311 4.272 3.960 0.002 0.000 0.294 279 G C -3.138 172.052 174.900 0.483 0.000 1.509 279 G CA -1.439 43.853 45.100 0.319 0.000 0.806 279 G HN 0.143 nan 8.290 nan 0.000 0.546 280 P HA 0.333 nan 4.420 nan 0.000 0.262 280 P C 0.805 178.123 177.300 0.029 0.000 1.199 280 P CA 1.465 64.631 63.100 0.109 0.000 0.763 280 P CB 1.031 32.756 31.700 0.042 0.000 0.790 281 A N 3.777 126.465 122.820 -0.220 0.000 2.826 281 A HA -0.264 4.057 4.320 0.002 0.000 0.274 281 A C 0.953 178.524 177.584 -0.021 0.000 1.443 281 A CA 1.118 52.836 52.037 -0.531 0.000 0.833 281 A CB -2.991 15.670 19.000 -0.566 0.000 1.023 281 A HN 0.648 nan 8.150 nan 0.000 0.600 282 F N -2.212 117.779 119.950 0.068 0.000 2.333 282 F HA -0.035 4.493 4.527 0.002 0.000 0.300 282 F C 1.705 177.571 175.800 0.111 0.000 1.083 282 F CA 1.551 59.598 58.000 0.077 0.000 1.395 282 F CB -0.321 38.699 39.000 0.032 0.000 1.056 282 F HN 0.271 nan 8.300 nan 0.000 0.529 283 M N 1.445 120.688 119.600 -0.594 0.000 2.562 283 M HA 0.125 4.606 4.480 0.002 0.000 0.257 283 M C 2.356 178.645 176.300 -0.019 0.000 1.099 283 M CA 0.844 55.902 55.300 -0.404 0.000 1.099 283 M CB -1.809 30.582 32.600 -0.349 0.000 1.427 283 M HN 0.432 nan 8.290 nan 0.000 0.489 284 G N 2.141 111.014 108.800 0.122 0.000 2.553 284 G HA2 -0.222 3.739 3.960 0.002 0.000 0.218 284 G HA3 -0.222 3.739 3.960 0.002 0.000 0.218 284 G C -0.972 173.991 174.900 0.106 0.000 1.195 284 G CA 0.624 45.838 45.100 0.190 0.000 0.779 284 G HN 0.325 nan 8.290 nan 0.000 0.577 285 P HA -0.031 nan 4.420 nan 0.000 0.215 285 P C 1.968 179.298 177.300 0.051 0.000 1.153 285 P CA 0.620 63.763 63.100 0.072 0.000 0.853 285 P CB 0.019 31.767 31.700 0.079 0.000 0.788 286 I N -0.441 120.152 120.570 0.039 0.000 2.252 286 I HA -0.174 3.997 4.170 0.002 0.000 0.245 286 I C 2.207 178.333 176.117 0.016 0.000 1.102 286 I CA 1.565 62.873 61.300 0.014 0.000 1.385 286 I CB -1.714 36.279 38.000 -0.012 0.000 1.064 286 I HN -0.094 nan 8.210 nan 0.000 0.414 287 A N 0.222 123.057 122.820 0.025 0.000 1.908 287 A HA -0.238 4.083 4.320 0.002 0.000 0.218 287 A C 2.319 179.926 177.584 0.038 0.000 1.181 287 A CA 1.743 53.801 52.037 0.034 0.000 0.627 287 A CB -0.617 18.407 19.000 0.040 0.000 0.818 287 A HN 0.423 nan 8.150 nan 0.000 0.445 288 E N 0.202 120.427 120.200 0.043 0.000 2.085 288 E HA -0.242 4.109 4.350 0.002 0.000 0.194 288 E C 2.226 178.848 176.600 0.037 0.000 0.994 288 E CA 1.508 57.933 56.400 0.041 0.000 0.801 288 E CB -0.276 29.453 29.700 0.048 0.000 0.743 288 E HN 0.659 nan 8.360 nan 0.000 0.453 289 R N 0.072 120.592 120.500 0.033 0.000 2.075 289 R HA -0.084 4.257 4.340 0.002 0.000 0.232 289 R C 2.450 178.768 176.300 0.030 0.000 1.126 289 R CA 1.364 57.481 56.100 0.027 0.000 0.963 289 R CB -0.114 30.197 30.300 0.019 0.000 0.858 289 R HN 0.043 nan 8.270 nan 0.000 0.435 290 V N 1.381 121.315 119.914 0.034 0.000 2.343 290 V HA -0.247 3.874 4.120 0.002 0.000 0.247 290 V C 2.603 178.730 176.094 0.055 0.000 1.051 290 V CA 2.185 64.514 62.300 0.048 0.000 1.036 290 V CB -0.729 31.131 31.823 0.062 0.000 0.654 290 V HN 0.424 nan 8.190 nan 0.000 0.451 291 R N 0.139 120.670 120.500 0.052 0.000 2.091 291 R HA -0.214 4.127 4.340 0.002 0.000 0.238 291 R C 2.532 178.861 176.300 0.047 0.000 1.136 291 R CA 2.073 58.205 56.100 0.053 0.000 0.959 291 R CB -0.265 30.062 30.300 0.046 0.000 0.856 291 R HN 0.461 nan 8.270 nan 0.000 0.437 292 R N 0.469 120.993 120.500 0.040 0.000 2.057 292 R HA -0.107 4.235 4.340 0.002 0.000 0.229 292 R C 1.776 178.095 176.300 0.033 0.000 1.136 292 R CA 1.889 58.010 56.100 0.035 0.000 0.952 292 R CB -0.069 30.250 30.300 0.031 0.000 0.848 292 R HN 0.337 nan 8.270 nan 0.000 0.430 293 E N -0.659 119.560 120.200 0.031 0.000 2.216 293 E HA -0.062 4.289 4.350 0.002 0.000 0.192 293 E C 1.274 177.892 176.600 0.030 0.000 0.988 293 E CA 0.859 57.274 56.400 0.025 0.000 0.834 293 E CB 0.269 29.980 29.700 0.019 0.000 0.772 293 E HN 0.432 nan 8.360 nan 0.000 0.479 294 A N 0.599 123.444 122.820 0.041 0.000 2.390 294 A HA 0.097 4.418 4.320 0.002 0.000 0.232 294 A C 0.264 177.878 177.584 0.050 0.000 1.233 294 A CA -0.225 51.841 52.037 0.047 0.000 0.907 294 A CB 0.126 19.164 19.000 0.063 0.000 0.967 294 A HN 0.028 nan 8.150 nan 0.000 0.512 295 K N -1.342 119.086 120.400 0.048 0.000 3.150 295 K HA -0.182 4.139 4.320 0.002 0.000 0.267 295 K C -0.952 175.682 176.600 0.057 0.000 1.028 295 K CA 0.590 56.906 56.287 0.048 0.000 0.753 295 K CB -1.600 30.924 32.500 0.040 0.000 1.288 295 K HN 0.400 nan 8.250 nan 0.000 0.473 296 L N -0.122 121.140 121.223 0.066 0.000 2.408 296 L HA 0.528 4.869 4.340 0.002 0.000 0.268 296 L C -2.562 174.358 176.870 0.083 0.000 0.986 296 L CA -2.116 52.770 54.840 0.077 0.000 0.820 296 L CB 1.686 43.799 42.059 0.090 0.000 1.303 296 L HN -0.192 nan 8.230 nan 0.000 0.411 297 P HA 0.313 nan 4.420 nan 0.000 0.269 297 P C -1.315 176.040 177.300 0.092 0.000 1.209 297 P CA -0.106 63.059 63.100 0.108 0.000 0.776 297 P CB 0.848 32.658 31.700 0.183 0.000 0.876 298 V N -1.116 118.835 119.914 0.062 0.000 3.078 298 V HA 0.887 5.009 4.120 0.002 0.000 0.311 298 V C -0.632 175.471 176.094 0.015 0.000 1.138 298 V CA -0.565 61.769 62.300 0.056 0.000 1.007 298 V CB 2.005 33.859 31.823 0.052 0.000 1.045 298 V HN 0.563 nan 8.190 nan 0.000 0.432 299 T N 0.708 115.280 114.554 0.029 0.000 2.901 299 T HA 0.813 5.164 4.350 0.002 0.000 0.293 299 T C -0.677 174.025 174.700 0.003 0.000 1.084 299 T CA 0.324 62.410 62.100 -0.023 0.000 1.008 299 T CB 1.939 70.803 68.868 -0.008 0.000 1.170 299 T HN 1.546 nan 8.240 nan 0.000 0.509 300 S N -0.019 115.658 115.700 -0.038 0.000 2.688 300 S HA 0.909 5.380 4.470 0.002 0.000 0.275 300 S C -1.544 173.118 174.600 0.103 0.000 1.175 300 S CA 0.017 58.254 58.200 0.061 0.000 0.818 300 S CB 1.181 64.437 63.200 0.093 0.000 1.157 300 S HN 1.295 nan 8.310 nan 0.000 0.482 301 A N 0.659 123.661 122.820 0.302 0.000 2.552 301 A HA 0.867 5.188 4.320 0.002 0.000 0.288 301 A C -1.575 176.390 177.584 0.634 0.000 1.193 301 A CA -0.228 52.084 52.037 0.458 0.000 0.713 301 A CB 1.120 20.320 19.000 0.335 0.000 1.305 301 A HN 1.661 nan 8.150 nan 0.000 0.424 302 W N -0.470 121.037 121.300 0.345 0.000 3.072 302 W HA 0.080 4.741 4.660 0.002 0.000 0.454 302 W C 0.552 177.105 176.519 0.057 0.000 1.795 302 W CA 0.869 58.363 57.345 0.249 0.000 0.467 302 W CB -1.068 28.642 29.460 0.415 0.000 2.864 302 W HN 2.611 nan 8.180 nan 0.000 0.437 303 G N 2.672 111.280 108.800 -0.319 0.000 2.132 303 G HA2 -0.347 3.614 3.960 0.002 0.000 0.234 303 G HA3 -0.347 3.614 3.960 0.002 0.000 0.234 303 G C 0.034 174.783 174.900 -0.251 0.000 0.989 303 G CA 0.272 45.181 45.100 -0.319 0.000 0.676 303 G HN 0.531 nan 8.290 nan 0.000 0.522 304 F N 1.184 121.122 119.950 -0.019 0.000 2.765 304 F HA 0.321 4.849 4.527 0.002 0.000 0.302 304 F C 2.397 178.192 175.800 -0.008 0.000 1.111 304 F CA 0.638 58.651 58.000 0.021 0.000 1.359 304 F CB 0.301 39.314 39.000 0.021 0.000 1.097 304 F HN 0.216 nan 8.300 nan 0.000 0.577 305 G N -0.441 108.362 108.800 0.004 0.000 2.653 305 G HA2 -0.142 3.819 3.960 0.002 0.000 0.212 305 G HA3 -0.142 3.819 3.960 0.002 0.000 0.212 305 G C 0.650 175.811 174.900 0.435 0.000 1.138 305 G CA 0.499 45.577 45.100 -0.037 0.000 0.782 305 G HN 0.180 nan 8.290 nan 0.000 0.535 306 T N 2.186 116.941 114.554 0.336 0.000 2.747 306 T HA 0.337 4.688 4.350 0.002 0.000 0.301 306 T C -1.402 173.533 174.700 0.392 0.000 0.952 306 T CA -1.099 61.210 62.100 0.348 0.000 0.983 306 T CB 1.952 70.934 68.868 0.189 0.000 0.930 306 T HN -0.074 nan 8.240 nan 0.000 0.494 307 P HA -0.192 nan 4.420 nan 0.000 0.218 307 P C 1.492 178.913 177.300 0.202 0.000 1.154 307 P CA 1.202 64.466 63.100 0.274 0.000 0.872 307 P CB 0.218 31.897 31.700 -0.035 0.000 0.790 308 Q N -1.206 118.680 119.800 0.144 0.000 2.170 308 Q HA -0.095 4.247 4.340 0.002 0.000 0.203 308 Q C 2.209 178.306 176.000 0.161 0.000 0.976 308 Q CA 1.069 56.944 55.803 0.120 0.000 0.858 308 Q CB -0.964 27.823 28.738 0.082 0.000 0.907 308 Q HN 0.263 nan 8.270 nan 0.000 0.433 309 L N -0.533 120.813 121.223 0.205 0.000 2.072 309 L HA -0.137 4.204 4.340 0.002 0.000 0.205 309 L C 2.174 179.273 176.870 0.382 0.000 1.079 309 L CA 0.977 55.966 54.840 0.247 0.000 0.752 309 L CB -0.479 41.693 42.059 0.188 0.000 0.906 309 L HN 0.295 nan 8.230 nan 0.000 0.436 310 A N -0.169 122.901 122.820 0.417 0.000 1.883 310 A HA -0.296 4.026 4.320 0.002 0.000 0.217 310 A C 2.092 179.779 177.584 0.172 0.000 1.186 310 A CA 2.083 54.311 52.037 0.317 0.000 0.624 310 A CB -0.531 18.658 19.000 0.315 0.000 0.822 310 A HN 0.448 nan 8.150 nan 0.000 0.444 311 E N 0.169 120.469 120.200 0.168 0.000 2.077 311 E HA -0.053 4.298 4.350 0.002 0.000 0.193 311 E C 2.009 178.672 176.600 0.105 0.000 0.989 311 E CA 1.618 58.087 56.400 0.115 0.000 0.800 311 E CB -0.473 29.292 29.700 0.109 0.000 0.746 311 E HN 0.466 nan 8.360 nan 0.000 0.452 312 A N 0.900 123.798 122.820 0.130 0.000 1.877 312 A HA -0.082 4.239 4.320 0.002 0.000 0.216 312 A C 2.478 180.133 177.584 0.118 0.000 1.186 312 A CA 2.201 54.309 52.037 0.118 0.000 0.620 312 A CB -1.156 17.921 19.000 0.128 0.000 0.822 312 A HN 0.407 nan 8.150 nan 0.000 0.443 313 A N -0.500 122.415 122.820 0.157 0.000 1.940 313 A HA -0.046 4.275 4.320 0.002 0.000 0.219 313 A C 2.184 179.796 177.584 0.046 0.000 1.176 313 A CA 1.560 53.674 52.037 0.129 0.000 0.631 313 A CB -0.551 18.544 19.000 0.159 0.000 0.814 313 A HN 0.481 nan 8.150 nan 0.000 0.446 314 L N -1.177 120.061 121.223 0.025 0.000 2.044 314 L HA -0.211 4.130 4.340 0.002 0.000 0.205 314 L C 2.876 179.761 176.870 0.025 0.000 1.075 314 L CA 1.495 56.335 54.840 0.000 0.000 0.747 314 L CB -0.509 41.544 42.059 -0.009 0.000 0.903 314 L HN 0.445 nan 8.230 nan 0.000 0.435 315 Q N -0.369 119.457 119.800 0.043 0.000 2.167 315 Q HA -0.130 4.212 4.340 0.002 0.000 0.202 315 Q C 2.155 178.183 176.000 0.046 0.000 0.970 315 Q CA 1.372 57.203 55.803 0.046 0.000 0.855 315 Q CB -0.186 28.583 28.738 0.052 0.000 0.911 315 Q HN 0.535 nan 8.270 nan 0.000 0.438 316 A N 0.755 123.606 122.820 0.052 0.000 2.235 316 A HA -0.055 4.266 4.320 0.002 0.000 0.208 316 A C 0.201 177.812 177.584 0.045 0.000 1.172 316 A CA 0.107 52.175 52.037 0.052 0.000 0.786 316 A CB 0.038 19.077 19.000 0.065 0.000 0.804 316 A HN 0.378 nan 8.150 nan 0.000 0.479 317 N N -0.832 117.890 118.700 0.036 0.000 2.735 317 N HA -0.197 4.544 4.740 0.002 0.000 0.248 317 N C 0.576 176.103 175.510 0.028 0.000 1.083 317 N CA 1.293 54.360 53.050 0.028 0.000 0.703 317 N CB -1.555 36.952 38.487 0.034 0.000 1.005 317 N HN 0.797 nan 8.380 nan 0.000 0.550 318 Q N -0.785 119.033 119.800 0.030 0.000 2.354 318 Q HA 0.224 4.565 4.340 0.002 0.000 0.203 318 Q C 0.395 176.400 176.000 0.008 0.000 0.933 318 Q CA 0.756 56.581 55.803 0.036 0.000 0.901 318 Q CB 0.591 29.370 28.738 0.068 0.000 1.007 318 Q HN 0.435 nan 8.270 nan 0.000 0.495 319 L N -1.298 119.909 121.223 -0.027 0.000 2.415 319 L HA 0.272 4.613 4.340 0.002 0.000 0.256 319 L C -0.717 176.095 176.870 -0.097 0.000 1.010 319 L CA -0.491 54.303 54.840 -0.077 0.000 0.826 319 L CB 2.243 44.205 42.059 -0.161 0.000 1.405 319 L HN -0.107 nan 8.230 nan 0.000 0.410 320 D N 0.282 120.598 120.400 -0.140 0.000 2.379 320 D HA 0.318 4.959 4.640 0.002 0.000 0.218 320 D C -0.381 175.677 176.300 -0.402 0.000 1.006 320 D CA 0.560 54.408 54.000 -0.253 0.000 0.893 320 D CB 0.728 41.370 40.800 -0.264 0.000 1.019 320 D HN 0.124 nan 8.370 nan 0.000 0.503 321 L N 0.676 121.715 121.223 -0.307 0.000 2.388 321 L HA 0.534 4.875 4.340 0.002 0.000 0.264 321 L C -1.074 175.653 176.870 -0.239 0.000 0.998 321 L CA -1.135 53.539 54.840 -0.277 0.000 0.817 321 L CB 2.913 44.829 42.059 -0.237 0.000 1.338 321 L HN -0.284 nan 8.230 nan 0.000 0.414 322 V N 1.042 120.813 119.914 -0.237 0.000 2.370 322 V HA 0.331 4.452 4.120 0.002 0.000 0.283 322 V C 0.052 176.023 176.094 -0.206 0.000 1.023 322 V CA -0.381 61.730 62.300 -0.315 0.000 0.857 322 V CB 1.547 33.187 31.823 -0.305 0.000 0.985 322 V HN 0.767 nan 8.190 nan 0.000 0.443 323 S N 4.040 119.630 115.700 -0.184 0.000 2.475 323 S HA 0.578 5.049 4.470 0.002 0.000 0.281 323 S C -0.261 174.325 174.600 -0.023 0.000 1.198 323 S CA -0.454 57.704 58.200 -0.070 0.000 1.063 323 S CB 1.344 64.541 63.200 -0.005 0.000 0.972 323 S HN 0.489 nan 8.310 nan 0.000 0.486 324 V N 3.492 123.377 119.914 -0.049 0.000 2.409 324 V HA 0.512 4.633 4.120 0.002 0.000 0.290 324 V C 0.899 176.992 176.094 -0.002 0.000 1.017 324 V CA -0.523 61.695 62.300 -0.137 0.000 0.841 324 V CB 1.160 32.676 31.823 -0.512 0.000 1.003 324 V HN 0.979 nan 8.190 nan 0.000 0.426 325 G N 3.471 112.256 108.800 -0.026 0.000 2.680 325 G HA2 0.050 4.012 3.960 0.002 0.000 0.224 325 G HA3 0.050 4.012 3.960 0.002 0.000 0.224 325 G C 1.211 176.117 174.900 0.011 0.000 1.454 325 G CA -0.037 45.086 45.100 0.037 0.000 0.900 325 G HN 0.530 nan 8.290 nan 0.000 0.570 326 R N 0.581 121.045 120.500 -0.060 0.000 2.120 326 R HA 0.009 4.351 4.340 0.002 0.000 0.234 326 R C 2.848 179.086 176.300 -0.104 0.000 1.123 326 R CA 1.098 57.157 56.100 -0.068 0.000 0.975 326 R CB -0.312 29.911 30.300 -0.129 0.000 0.866 326 R HN 0.344 nan 8.270 nan 0.000 0.446 327 A N 0.487 123.170 122.820 -0.229 0.000 2.024 327 A HA -0.189 4.132 4.320 0.002 0.000 0.220 327 A C 1.585 179.026 177.584 -0.239 0.000 1.164 327 A CA 1.329 53.178 52.037 -0.314 0.000 0.643 327 A CB -0.531 18.057 19.000 -0.687 0.000 0.806 327 A HN 0.333 nan 8.150 nan 0.000 0.451 328 H N -0.608 118.392 119.070 -0.117 0.000 2.470 328 H HA 0.103 4.660 4.556 0.002 0.000 0.289 328 H C 1.943 177.299 175.328 0.048 0.000 1.033 328 H CA 1.210 57.264 56.048 0.010 0.000 1.331 328 H CB -0.027 29.733 29.762 -0.002 0.000 1.414 328 H HN 0.446 nan 8.280 nan 0.000 0.545 329 L N -0.087 121.227 121.223 0.151 0.000 2.093 329 L HA -0.070 4.271 4.340 0.002 0.000 0.208 329 L C 2.811 179.722 176.870 0.069 0.000 1.085 329 L CA 0.875 55.797 54.840 0.136 0.000 0.755 329 L CB -0.379 41.751 42.059 0.118 0.000 0.904 329 L HN 0.171 nan 8.230 nan 0.000 0.435 330 A N -0.858 121.973 122.820 0.020 0.000 1.872 330 A HA -0.139 4.182 4.320 0.002 0.000 0.214 330 A C 0.801 178.379 177.584 -0.011 0.000 1.187 330 A CA 1.338 53.367 52.037 -0.014 0.000 0.614 330 A CB -0.114 18.855 19.000 -0.052 0.000 0.826 330 A HN 0.367 nan 8.150 nan 0.000 0.442 331 D N -2.274 118.135 120.400 0.016 0.000 2.402 331 D HA 0.386 5.027 4.640 0.002 0.000 0.252 331 D C -2.480 173.903 176.300 0.138 0.000 1.294 331 D CA -2.015 52.007 54.000 0.037 0.000 0.948 331 D CB 1.489 42.302 40.800 0.022 0.000 1.202 331 D HN -0.111 nan 8.370 nan 0.000 0.561 332 P HA -0.082 nan 4.420 nan 0.000 0.223 332 P C 0.273 177.844 177.300 0.452 0.000 1.144 332 P CA 1.086 64.325 63.100 0.232 0.000 0.783 332 P CB -0.005 31.737 31.700 0.069 0.000 0.771 333 H N -3.828 115.379 119.070 0.228 0.000 2.568 333 H HA 0.079 4.637 4.556 0.002 0.000 0.302 333 H C 1.218 176.753 175.328 0.345 0.000 1.065 333 H CA -0.642 55.569 56.048 0.272 0.000 1.140 333 H CB -0.393 29.485 29.762 0.194 0.000 1.474 333 H HN 0.171 nan 8.280 nan 0.000 0.545 334 W N 1.931 123.361 121.300 0.217 0.000 2.305 334 W HA -0.333 4.329 4.660 0.002 0.000 0.308 334 W C 2.311 178.988 176.519 0.263 0.000 1.226 334 W CA 2.168 59.568 57.345 0.092 0.000 1.253 334 W CB -0.090 29.139 29.460 -0.384 0.000 1.146 334 W HN 0.251 nan 8.180 nan 0.000 0.507 335 A N -0.832 122.289 122.820 0.501 0.000 1.978 335 A HA -0.275 4.046 4.320 0.002 0.000 0.220 335 A C 1.782 179.525 177.584 0.266 0.000 1.170 335 A CA 1.760 54.018 52.037 0.369 0.000 0.636 335 A CB -1.494 17.789 19.000 0.472 0.000 0.810 335 A HN 0.630 nan 8.150 nan 0.000 0.448 336 Y N -0.674 119.706 120.300 0.133 0.000 2.200 336 Y HA -0.155 4.396 4.550 0.002 0.000 0.290 336 Y C 1.900 177.782 175.900 -0.030 0.000 1.137 336 Y CA 1.519 59.646 58.100 0.045 0.000 1.163 336 Y CB -0.742 37.749 38.460 0.052 0.000 0.988 336 Y HN 0.332 nan 8.280 nan 0.000 0.518 337 F N 0.960 120.672 119.950 -0.397 0.000 2.126 337 F HA -0.161 4.367 4.527 0.002 0.000 0.299 337 F C 2.287 177.738 175.800 -0.582 0.000 1.096 337 F CA 1.956 59.621 58.000 -0.558 0.000 1.255 337 F CB -0.873 37.876 39.000 -0.418 0.000 0.997 337 F HN 0.084 nan 8.300 nan 0.000 0.479 338 A N 0.596 122.951 122.820 -0.775 0.000 1.902 338 A HA -0.043 4.278 4.320 0.002 0.000 0.217 338 A C 2.431 179.793 177.584 -0.369 0.000 1.181 338 A CA 1.740 53.344 52.037 -0.721 0.000 0.623 338 A CB -1.608 16.902 19.000 -0.815 0.000 0.818 338 A HN 0.548 nan 8.150 nan 0.000 0.443 339 A N -0.271 122.376 122.820 -0.287 0.000 1.940 339 A HA -0.178 4.143 4.320 0.002 0.000 0.219 339 A C 2.126 179.431 177.584 -0.467 0.000 1.176 339 A CA 1.855 53.550 52.037 -0.570 0.000 0.631 339 A CB -0.399 18.229 19.000 -0.621 0.000 0.814 339 A HN 0.553 nan 8.150 nan 0.000 0.446 340 K N -0.698 119.390 120.400 -0.520 0.000 2.001 340 K HA -0.122 4.200 4.320 0.002 0.000 0.208 340 K C 2.016 178.365 176.600 -0.418 0.000 1.048 340 K CA 1.239 57.248 56.287 -0.463 0.000 0.932 340 K CB -0.206 31.960 32.500 -0.556 0.000 0.715 340 K HN 0.321 nan 8.250 nan 0.000 0.437 341 E N 0.953 120.812 120.200 -0.569 0.000 2.114 341 E HA -0.184 4.167 4.350 0.002 0.000 0.199 341 E C 1.788 178.228 176.600 -0.267 0.000 1.008 341 E CA 1.263 57.384 56.400 -0.465 0.000 0.810 341 E CB -0.075 29.252 29.700 -0.622 0.000 0.739 341 E HN 0.309 nan 8.360 nan 0.000 0.456 342 L N -0.809 120.274 121.223 -0.234 0.000 2.628 342 L HA 0.192 4.534 4.340 0.002 0.000 0.229 342 L C 1.126 177.921 176.870 -0.125 0.000 1.137 342 L CA 0.301 55.067 54.840 -0.123 0.000 0.909 342 L CB 0.112 42.153 42.059 -0.030 0.000 1.137 342 L HN 0.170 nan 8.230 nan 0.000 0.470 343 G N 0.657 109.356 108.800 -0.169 0.000 2.176 343 G HA2 -0.242 3.719 3.960 0.002 0.000 0.252 343 G HA3 -0.242 3.719 3.960 0.002 0.000 0.252 343 G C 0.191 175.005 174.900 -0.143 0.000 1.024 343 G CA 0.018 45.036 45.100 -0.137 0.000 0.755 343 G HN 0.102 nan 8.290 nan 0.000 0.507 344 V N 0.899 120.681 119.914 -0.219 0.000 2.655 344 V HA 0.148 4.269 4.120 0.002 0.000 0.300 344 V C 1.137 177.139 176.094 -0.153 0.000 1.044 344 V CA -0.287 61.869 62.300 -0.239 0.000 1.095 344 V CB 1.190 32.724 31.823 -0.482 0.000 0.952 344 V HN 0.404 nan 8.190 nan 0.000 0.485 345 E N 4.993 125.132 120.200 -0.101 0.000 2.465 345 E HA 0.006 4.358 4.350 0.002 0.000 0.260 345 E C 0.334 176.916 176.600 -0.031 0.000 0.980 345 E CA 0.027 56.393 56.400 -0.056 0.000 0.927 345 E CB 0.223 29.898 29.700 -0.042 0.000 0.934 345 E HN 0.463 nan 8.360 nan 0.000 0.459 346 K N 1.075 121.482 120.400 0.012 0.000 3.419 346 K HA -0.246 4.075 4.320 0.002 0.000 0.272 346 K C 0.632 177.312 176.600 0.133 0.000 0.973 346 K CA 0.743 57.093 56.287 0.105 0.000 0.749 346 K CB -1.740 30.819 32.500 0.097 0.000 1.403 346 K HN 0.645 nan 8.250 nan 0.000 0.456 347 A N 0.557 123.412 122.820 0.057 0.000 2.015 347 A HA -0.164 4.157 4.320 0.002 0.000 0.219 347 A C 2.177 179.884 177.584 0.205 0.000 1.163 347 A CA 1.986 54.036 52.037 0.021 0.000 0.646 347 A CB -0.250 18.688 19.000 -0.104 0.000 0.806 347 A HN 0.698 nan 8.150 nan 0.000 0.448 348 S N -1.603 114.233 115.700 0.227 0.000 2.423 348 S HA -0.183 4.288 4.470 0.002 0.000 0.231 348 S C 1.277 175.772 174.600 -0.176 0.000 1.014 348 S CA 0.909 59.135 58.200 0.042 0.000 0.965 348 S CB -0.779 62.361 63.200 -0.100 0.000 0.785 348 S HN 0.673 nan 8.310 nan 0.000 0.495 349 W N 2.498 123.804 121.300 0.009 0.000 3.391 349 W HA 0.290 4.951 4.660 0.002 0.000 0.275 349 W C 1.817 178.346 176.519 0.015 0.000 1.318 349 W CA 0.261 57.603 57.345 -0.004 0.000 1.665 349 W CB -0.883 28.570 29.460 -0.012 0.000 1.078 349 W HN 0.254 nan 8.180 nan 0.000 0.732 350 T N 0.467 115.115 114.554 0.157 0.000 2.915 350 T HA -0.016 4.335 4.350 0.002 0.000 0.269 350 T C 0.951 175.695 174.700 0.074 0.000 1.071 350 T CA 0.735 62.929 62.100 0.157 0.000 1.132 350 T CB -0.072 68.927 68.868 0.219 0.000 0.878 350 T HN -0.101 nan 8.240 nan 0.000 0.479 351 L N 1.038 122.226 121.223 -0.059 0.000 2.358 351 L HA 0.435 4.776 4.340 0.002 0.000 0.268 351 L C -2.352 174.424 176.870 -0.157 0.000 1.032 351 L CA -2.835 51.917 54.840 -0.147 0.000 0.805 351 L CB 0.559 42.463 42.059 -0.259 0.000 1.253 351 L HN -0.174 nan 8.230 nan 0.000 0.452 352 P HA 0.040 nan 4.420 nan 0.000 0.270 352 P C 0.098 177.220 177.300 -0.298 0.000 1.223 352 P CA -0.178 62.810 63.100 -0.187 0.000 0.785 352 P CB 0.653 32.196 31.700 -0.261 0.000 0.923 353 A N 3.676 126.385 122.820 -0.185 0.000 1.927 353 A HA -0.160 4.161 4.320 0.002 0.000 0.220 353 A C -0.505 176.954 177.584 -0.209 0.000 1.185 353 A CA 2.049 53.933 52.037 -0.255 0.000 0.639 353 A CB -2.559 16.512 19.000 0.119 0.000 0.820 353 A HN 0.513 nan 8.150 nan 0.000 0.451 354 P HA -0.079 nan 4.420 nan 0.000 0.230 354 P C 0.491 177.938 177.300 0.244 0.000 1.158 354 P CA 0.921 64.040 63.100 0.032 0.000 0.769 354 P CB -0.023 31.608 31.700 -0.115 0.000 0.807 355 Y N -0.982 119.303 120.300 -0.024 0.000 2.382 355 Y HA 0.341 4.893 4.550 0.002 0.000 0.292 355 Y C 2.535 178.314 175.900 -0.201 0.000 1.151 355 Y CA -0.229 57.841 58.100 -0.049 0.000 1.198 355 Y CB -1.509 36.846 38.460 -0.177 0.000 1.195 355 Y HN -0.169 nan 8.280 nan 0.000 0.530 356 A N 0.064 122.657 122.820 -0.378 0.000 1.917 356 A HA -0.316 4.005 4.320 0.002 0.000 0.219 356 A C 2.011 179.114 177.584 -0.801 0.000 1.182 356 A CA 2.398 53.912 52.037 -0.871 0.000 0.633 356 A CB -1.306 16.657 19.000 -1.728 0.000 0.819 356 A HN 0.622 nan 8.150 nan 0.000 0.448 357 H N -2.015 116.587 119.070 -0.781 0.000 2.390 357 H HA -0.211 4.347 4.556 0.002 0.000 0.298 357 H C 1.503 176.523 175.328 -0.514 0.000 1.106 357 H CA 2.345 58.050 56.048 -0.571 0.000 1.297 357 H CB -0.238 29.086 29.762 -0.729 0.000 1.375 357 H HN 0.715 nan 8.280 nan 0.000 0.509 358 W N -0.695 120.535 121.300 -0.117 0.000 3.077 358 W HA 0.228 4.889 4.660 0.002 0.000 0.266 358 W C 1.483 177.935 176.519 -0.112 0.000 1.300 358 W CA -0.090 57.194 57.345 -0.100 0.000 1.586 358 W CB 0.343 29.800 29.460 -0.006 0.000 1.103 358 W HN 0.110 nan 8.180 nan 0.000 0.652 359 L N 0.514 121.746 121.223 0.014 0.000 2.554 359 L HA 0.132 4.473 4.340 0.002 0.000 0.225 359 L C 1.390 178.265 176.870 0.009 0.000 1.104 359 L CA 0.106 54.948 54.840 0.003 0.000 0.866 359 L CB -0.527 41.473 42.059 -0.098 0.000 1.047 359 L HN -0.015 nan 8.230 nan 0.000 0.468 360 E N 0.000 120.171 120.200 -0.048 0.000 2.725 360 E HA 0.000 4.351 4.350 0.002 0.000 0.291 360 E CA 0.000 56.410 56.400 0.016 0.000 0.976 360 E CB 0.000 29.742 29.700 0.070 0.000 0.812 360 E HN 0.000 nan 8.360 nan 0.000 0.440