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 2vck_1_C DATA FIRST_RESID 21 DATA SEQUENCE KTIWQNYIDA LFETFPQLEI SEVWAKWDGG NVXXXXGDAK LTANIRTGEH DATA SEQUENCE FLKAREAHIV DPNSDIYNTI LYPKTGADLP CFGXDLXKFS DKKVIIVFDF DATA SEQUENCE QHPREKYLFS VDGLPEDDGK YRFFEXGNHF SKNIFVRYCK PDEVDQYLDT DATA SEQUENCE FKLYLTKYKE XIDNNKPVGE DTTVYSDFDT YXTELDPVRG YXKNKFGEGR DATA SEQUENCE SEAFVNDFLF SYK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.608 176.600 0.013 0.000 0.988 21 K CA 0.000 56.290 56.287 0.005 0.000 0.838 21 K CB 0.000 32.505 32.500 0.008 0.000 1.064 22 T N 0.723 115.295 114.554 0.029 0.000 2.921 22 T HA 0.362 4.710 4.350 -0.004 0.000 0.297 22 T C 0.639 175.294 174.700 -0.075 0.000 1.013 22 T CA -0.941 61.181 62.100 0.037 0.000 0.990 22 T CB 1.598 70.614 68.868 0.247 0.000 1.023 22 T HN 0.318 nan 8.240 nan 0.000 0.447 23 I N 3.231 123.645 120.570 -0.261 0.000 2.381 23 I HA -0.101 4.066 4.170 -0.004 0.000 0.255 23 I C 0.764 176.593 176.117 -0.479 0.000 1.140 23 I CA 1.618 62.625 61.300 -0.488 0.000 1.404 23 I CB 0.129 37.638 38.000 -0.819 0.000 1.075 23 I HN 0.783 nan 8.210 nan 0.000 0.433 24 W N 0.259 121.534 121.300 -0.041 0.000 3.290 24 W HA 0.072 4.730 4.660 -0.004 0.000 0.287 24 W C 2.224 178.696 176.519 -0.078 0.000 1.288 24 W CA -0.513 56.756 57.345 -0.128 0.000 1.725 24 W CB -0.044 29.232 29.460 -0.306 0.000 1.103 24 W HN 0.194 nan 8.180 nan 0.000 0.670 25 Q N 1.413 121.294 119.800 0.134 0.000 2.096 25 Q HA -0.209 4.128 4.340 -0.004 0.000 0.204 25 Q C 1.737 177.800 176.000 0.104 0.000 0.982 25 Q CA 1.840 57.701 55.803 0.097 0.000 0.850 25 Q CB -0.388 28.392 28.738 0.069 0.000 0.901 25 Q HN 0.180 nan 8.270 nan 0.000 0.422 26 N N -1.167 117.610 118.700 0.127 0.000 2.270 26 N HA -0.114 4.624 4.740 -0.004 0.000 0.181 26 N C 1.503 177.043 175.510 0.049 0.000 1.016 26 N CA 1.036 54.130 53.050 0.074 0.000 0.870 26 N CB -0.322 38.181 38.487 0.028 0.000 0.979 26 N HN 0.394 nan 8.380 nan 0.000 0.431 27 Y N 1.638 121.928 120.300 -0.017 0.000 2.114 27 Y HA -0.056 4.491 4.550 -0.004 0.000 0.284 27 Y C 2.406 178.278 175.900 -0.046 0.000 1.143 27 Y CA 0.880 58.893 58.100 -0.144 0.000 1.135 27 Y CB -0.339 37.852 38.460 -0.448 0.000 0.980 27 Y HN -0.043 nan 8.280 nan 0.000 0.499 28 I N -0.158 120.423 120.570 0.018 0.000 2.179 28 I HA -0.321 3.846 4.170 -0.004 0.000 0.242 28 I C 1.839 178.024 176.117 0.114 0.000 1.088 28 I CA 1.462 62.727 61.300 -0.059 0.000 1.357 28 I CB -0.419 37.480 38.000 -0.168 0.000 1.051 28 I HN 0.218 nan 8.210 nan 0.000 0.409 29 D N 1.130 121.607 120.400 0.128 0.000 2.104 29 D HA -0.176 4.461 4.640 -0.004 0.000 0.194 29 D C 2.259 178.626 176.300 0.111 0.000 0.994 29 D CA 1.709 55.796 54.000 0.145 0.000 0.830 29 D CB -0.267 40.591 40.800 0.095 0.000 0.959 29 D HN 0.363 nan 8.370 nan 0.000 0.452 30 A N 0.568 123.439 122.820 0.084 0.000 1.933 30 A HA -0.136 4.182 4.320 -0.004 0.000 0.218 30 A C 2.141 179.725 177.584 -0.001 0.000 1.175 30 A CA 1.063 53.125 52.037 0.041 0.000 0.628 30 A CB -0.730 18.307 19.000 0.062 0.000 0.814 30 A HN 0.253 nan 8.150 nan 0.000 0.444 31 L N -1.341 119.897 121.223 0.025 0.000 1.989 31 L HA -0.120 4.217 4.340 -0.004 0.000 0.211 31 L C 2.018 178.782 176.870 -0.177 0.000 1.071 31 L CA 2.170 56.928 54.840 -0.136 0.000 0.749 31 L CB -0.749 41.120 42.059 -0.316 0.000 0.890 31 L HN 0.340 nan 8.230 nan 0.000 0.431 32 F N -0.293 119.746 119.950 0.149 0.000 2.615 32 F HA 0.055 4.580 4.527 -0.003 0.000 0.297 32 F C 2.368 178.210 175.800 0.069 0.000 1.124 32 F CA 0.592 58.668 58.000 0.125 0.000 1.451 32 F CB -0.595 38.470 39.000 0.108 0.000 1.103 32 F HN 0.180 nan 8.300 nan 0.000 0.569 33 E N -0.201 120.089 120.200 0.151 0.000 2.110 33 E HA -0.145 4.202 4.350 -0.004 0.000 0.193 33 E C 2.009 178.583 176.600 -0.042 0.000 0.988 33 E CA 1.739 58.172 56.400 0.055 0.000 0.804 33 E CB -0.189 29.523 29.700 0.019 0.000 0.745 33 E HN 0.267 nan 8.360 nan 0.000 0.458 34 T N 0.121 114.587 114.554 -0.146 0.000 2.857 34 T HA -0.062 4.285 4.350 -0.004 0.000 0.266 34 T C 0.275 174.609 174.700 -0.610 0.000 1.048 34 T CA 0.874 62.711 62.100 -0.438 0.000 1.139 34 T CB -0.012 68.496 68.868 -0.599 0.000 0.874 34 T HN -0.001 nan 8.240 nan 0.000 0.455 35 F N 1.593 121.590 119.950 0.079 0.000 2.449 35 F HA 0.339 4.863 4.527 -0.004 0.000 0.329 35 F C -1.854 174.058 175.800 0.186 0.000 1.245 35 F CA -2.786 55.295 58.000 0.136 0.000 1.193 35 F CB 1.350 40.398 39.000 0.080 0.000 1.425 35 F HN -0.025 nan 8.300 nan 0.000 0.544 36 P HA -0.178 nan 4.420 nan 0.000 0.230 36 P C 1.158 178.567 177.300 0.182 0.000 1.158 36 P CA 0.965 64.184 63.100 0.198 0.000 0.769 36 P CB 0.237 32.008 31.700 0.117 0.000 0.807 37 Q N -0.014 119.923 119.800 0.228 0.000 2.369 37 Q HA -0.046 4.292 4.340 -0.004 0.000 0.206 37 Q C 0.778 176.874 176.000 0.159 0.000 0.963 37 Q CA 0.612 56.529 55.803 0.189 0.000 0.894 37 Q CB -0.795 28.082 28.738 0.231 0.000 0.965 37 Q HN 0.339 nan 8.270 nan 0.000 0.475 38 L N 3.337 124.668 121.223 0.180 0.000 2.401 38 L HA 0.192 4.530 4.340 -0.004 0.000 0.283 38 L C 0.050 176.929 176.870 0.015 0.000 1.151 38 L CA -0.050 54.859 54.840 0.115 0.000 0.942 38 L CB 0.290 42.459 42.059 0.183 0.000 1.283 38 L HN 0.029 nan 8.230 nan 0.000 0.442 39 E N 3.223 123.428 120.200 0.008 0.000 2.212 39 E HA 0.423 4.770 4.350 -0.004 0.000 0.270 39 E C -0.053 176.531 176.600 -0.026 0.000 0.956 39 E CA -0.981 55.398 56.400 -0.035 0.000 0.825 39 E CB 2.677 32.372 29.700 -0.008 0.000 1.167 39 E HN 0.368 nan 8.360 nan 0.000 0.400 40 I N 2.081 122.625 120.570 -0.042 0.000 2.668 40 I HA -0.153 4.015 4.170 -0.004 0.000 0.285 40 I C 1.503 177.627 176.117 0.012 0.000 1.168 40 I CA 0.592 61.885 61.300 -0.012 0.000 1.424 40 I CB 0.253 38.242 38.000 -0.018 0.000 1.377 40 I HN 0.494 nan 8.210 nan 0.000 0.560 41 S N 3.955 119.673 115.700 0.031 0.000 2.497 41 S HA 0.166 4.634 4.470 -0.004 0.000 0.218 41 S C 0.363 174.993 174.600 0.050 0.000 1.023 41 S CA -0.262 57.961 58.200 0.038 0.000 0.913 41 S CB 0.399 63.625 63.200 0.043 0.000 0.800 41 S HN 0.763 nan 8.310 nan 0.000 0.505 42 E N 0.397 120.638 120.200 0.067 0.000 2.388 42 E HA 0.349 4.696 4.350 -0.004 0.000 0.289 42 E C -1.966 174.693 176.600 0.098 0.000 0.944 42 E CA -0.579 55.872 56.400 0.086 0.000 0.792 42 E CB 2.183 31.961 29.700 0.130 0.000 1.239 42 E HN 0.050 nan 8.360 nan 0.000 0.412 43 V N 5.645 125.590 119.914 0.052 0.000 2.356 43 V HA 0.054 4.172 4.120 -0.004 0.000 0.258 43 V C 0.615 176.715 176.094 0.011 0.000 1.065 43 V CA -0.104 62.209 62.300 0.022 0.000 0.935 43 V CB 0.147 31.956 31.823 -0.024 0.000 1.061 43 V HN 0.811 nan 8.190 nan 0.000 0.484 44 W N 4.947 126.159 121.300 -0.147 0.000 2.418 44 W HA 0.294 4.952 4.660 -0.003 0.000 0.292 44 W C 0.819 177.150 176.519 -0.313 0.000 1.213 44 W CA 0.933 58.170 57.345 -0.180 0.000 1.283 44 W CB 0.368 29.745 29.460 -0.139 0.000 1.119 44 W HN 0.569 nan 8.180 nan 0.000 0.542 45 A N 0.659 123.237 122.820 -0.403 0.000 2.540 45 A HA 0.550 4.867 4.320 -0.004 0.000 0.297 45 A C -1.367 175.877 177.584 -0.567 0.000 1.056 45 A CA -0.844 50.736 52.037 -0.762 0.000 0.700 45 A CB 1.185 19.244 19.000 -1.568 0.000 1.280 45 A HN 0.013 nan 8.150 nan 0.000 0.398 46 K N 2.050 122.223 120.400 -0.377 0.000 2.559 46 K HA 0.397 4.715 4.320 -0.004 0.000 0.249 46 K C -1.841 174.788 176.600 0.048 0.000 0.958 46 K CA -0.289 55.886 56.287 -0.186 0.000 0.901 46 K CB 1.372 33.825 32.500 -0.079 0.000 1.124 46 K HN 0.637 nan 8.250 nan 0.000 0.437 47 W N 1.362 122.583 121.300 -0.131 0.000 2.761 47 W HA 0.344 5.001 4.660 -0.004 0.000 0.340 47 W C -0.135 176.438 176.519 0.091 0.000 1.072 47 W CA -0.954 56.343 57.345 -0.081 0.000 1.215 47 W CB 1.358 30.664 29.460 -0.257 0.000 1.420 47 W HN 0.418 nan 8.180 nan 0.000 0.519 48 D N -0.050 120.564 120.400 0.356 0.000 2.181 48 D HA 0.718 5.355 4.640 -0.004 0.000 0.248 48 D C 0.462 176.927 176.300 0.275 0.000 1.020 48 D CA 0.174 54.334 54.000 0.266 0.000 0.891 48 D CB 2.055 42.924 40.800 0.114 0.000 1.187 48 D HN 0.458 nan 8.370 nan 0.000 0.443 49 G N -0.874 107.959 108.800 0.056 0.000 2.510 49 G HA2 0.600 4.558 3.960 -0.004 0.000 0.277 49 G HA3 0.600 4.558 3.960 -0.004 0.000 0.277 49 G C 0.146 174.846 174.900 -0.334 0.000 1.223 49 G CA 0.394 45.327 45.100 -0.278 0.000 0.887 49 G HN 0.871 nan 8.290 nan 0.000 0.485 50 G N -0.210 108.307 108.800 -0.471 0.000 2.539 50 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.256 50 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.256 50 G C -0.119 174.667 174.900 -0.190 0.000 1.233 50 G CA 0.209 45.119 45.100 -0.316 0.000 0.936 50 G HN 1.155 nan 8.290 nan 0.000 0.571 51 N N -0.181 118.440 118.700 -0.132 0.000 2.515 51 N HA 0.457 5.195 4.740 -0.004 0.000 0.279 51 N C 0.691 176.159 175.510 -0.070 0.000 1.164 51 N CA -0.197 52.799 53.050 -0.090 0.000 0.982 51 N CB 1.740 40.186 38.487 -0.068 0.000 1.170 51 N HN 0.502 nan 8.380 nan 0.000 0.474 58 D N -0.481 119.893 120.400 -0.043 0.000 2.340 58 D HA 0.376 5.014 4.640 -0.004 0.000 0.220 58 D C 1.025 177.313 176.300 -0.020 0.000 1.039 58 D CA 0.698 54.682 54.000 -0.028 0.000 0.866 58 D CB 0.532 41.314 40.800 -0.030 0.000 0.913 58 D HN 0.703 nan 8.370 nan 0.000 0.523 59 A N 0.215 123.010 122.820 -0.042 0.000 2.330 59 A HA 0.644 4.962 4.320 -0.004 0.000 0.327 59 A C -0.371 177.299 177.584 0.144 0.000 1.155 59 A CA -0.756 51.279 52.037 -0.002 0.000 0.803 59 A CB 1.298 20.189 19.000 -0.183 0.000 1.208 59 A HN -0.054 nan 8.150 nan 0.000 0.477 60 K N 2.152 122.679 120.400 0.212 0.000 2.397 60 K HA 0.466 4.784 4.320 -0.004 0.000 0.253 60 K C -1.493 175.238 176.600 0.218 0.000 0.932 60 K CA -0.479 55.939 56.287 0.219 0.000 0.795 60 K CB 2.278 34.828 32.500 0.082 0.000 1.159 60 K HN 0.614 nan 8.250 nan 0.000 0.424 61 L N 1.979 123.267 121.223 0.108 0.000 2.341 61 L HA 0.546 4.883 4.340 -0.004 0.000 0.278 61 L C -1.031 175.713 176.870 -0.209 0.000 1.005 61 L CA -0.140 54.605 54.840 -0.158 0.000 0.818 61 L CB 1.972 43.660 42.059 -0.618 0.000 1.259 61 L HN 0.514 nan 8.230 nan 0.000 0.418 62 T N 4.343 118.809 114.554 -0.147 0.000 2.792 62 T HA 0.699 5.047 4.350 -0.004 0.000 0.280 62 T C -0.367 174.229 174.700 -0.174 0.000 0.990 62 T CA -0.393 61.621 62.100 -0.142 0.000 0.960 62 T CB 1.491 70.353 68.868 -0.011 0.000 0.939 62 T HN 0.725 nan 8.240 nan 0.000 0.439 63 A N 4.284 126.915 122.820 -0.316 0.000 2.363 63 A HA 0.700 5.018 4.320 -0.004 0.000 0.296 63 A C -0.450 177.003 177.584 -0.218 0.000 1.237 63 A CA -0.888 50.848 52.037 -0.503 0.000 0.773 63 A CB 0.495 18.793 19.000 -1.170 0.000 1.153 63 A HN 0.683 nan 8.150 nan 0.000 0.473 64 N N 1.587 120.344 118.700 0.094 0.000 2.361 64 N HA 0.590 5.328 4.740 -0.004 0.000 0.302 64 N C -0.862 174.838 175.510 0.316 0.000 1.074 64 N CA -0.280 52.876 53.050 0.177 0.000 0.850 64 N CB 1.864 40.416 38.487 0.108 0.000 1.228 64 N HN 0.574 nan 8.380 nan 0.000 0.491 65 I N 1.438 122.150 120.570 0.237 0.000 2.392 65 I HA 0.416 4.583 4.170 -0.004 0.000 0.295 65 I C 0.420 176.576 176.117 0.066 0.000 0.985 65 I CA -0.566 60.801 61.300 0.112 0.000 1.221 65 I CB 1.230 39.275 38.000 0.074 0.000 1.366 65 I HN 0.173 nan 8.210 nan 0.000 0.467 66 R N 3.075 123.598 120.500 0.039 0.000 2.803 66 R HA 0.749 5.087 4.340 -0.004 0.000 0.276 66 R C -0.739 175.585 176.300 0.040 0.000 0.978 66 R CA -0.770 55.349 56.100 0.033 0.000 0.939 66 R CB 2.513 32.834 30.300 0.036 0.000 1.179 66 R HN 0.765 nan 8.270 nan 0.000 0.472 67 T N -1.853 112.732 114.554 0.053 0.000 2.865 67 T HA 0.909 5.257 4.350 -0.004 0.000 0.294 67 T C -0.028 174.733 174.700 0.103 0.000 1.119 67 T CA -0.648 61.503 62.100 0.086 0.000 1.007 67 T CB 2.473 71.385 68.868 0.074 0.000 1.225 67 T HN 0.810 nan 8.240 nan 0.000 0.515 68 G N -0.111 108.777 108.800 0.148 0.000 2.320 68 G HA2 0.384 4.342 3.960 -0.004 0.000 0.297 68 G HA3 0.384 4.342 3.960 -0.004 0.000 0.297 68 G C -1.275 173.726 174.900 0.168 0.000 1.344 68 G CA -0.602 44.588 45.100 0.149 0.000 0.851 68 G HN 1.062 nan 8.290 nan 0.000 0.567 69 E N 0.142 120.395 120.200 0.088 0.000 2.558 69 E HA 0.118 4.466 4.350 -0.004 0.000 0.255 69 E C 0.503 177.056 176.600 -0.077 0.000 0.968 69 E CA 0.640 56.971 56.400 -0.115 0.000 0.939 69 E CB -0.078 29.524 29.700 -0.163 0.000 0.921 69 E HN 0.729 nan 8.360 nan 0.000 0.477 70 H N 1.082 120.135 119.070 -0.028 0.000 3.415 70 H HA -0.207 4.347 4.556 -0.004 0.000 0.213 70 H C -1.004 174.010 175.328 -0.524 0.000 1.091 70 H CA 1.420 57.317 56.048 -0.252 0.000 1.182 70 H CB -2.186 27.386 29.762 -0.316 0.000 1.160 70 H HN 0.414 nan 8.280 nan 0.000 0.319 71 F N -0.195 119.798 119.950 0.072 0.000 2.520 71 F HA 0.307 4.831 4.527 -0.004 0.000 0.322 71 F C 1.540 177.379 175.800 0.065 0.000 1.103 71 F CA -0.709 57.327 58.000 0.060 0.000 0.926 71 F CB 1.306 40.327 39.000 0.033 0.000 1.154 71 F HN -0.157 nan 8.300 nan 0.000 0.453 72 L N 1.697 123.077 121.223 0.262 0.000 2.027 72 L HA -0.036 4.302 4.340 -0.004 0.000 0.206 72 L C 0.407 177.386 176.870 0.182 0.000 1.074 72 L CA 1.386 56.340 54.840 0.190 0.000 0.745 72 L CB -0.077 42.092 42.059 0.184 0.000 0.898 72 L HN 0.692 nan 8.230 nan 0.000 0.433 73 K N -1.865 118.663 120.400 0.213 0.000 2.625 73 K HA 0.608 4.926 4.320 -0.004 0.000 0.284 73 K C -1.648 175.023 176.600 0.119 0.000 0.984 73 K CA -0.735 55.618 56.287 0.111 0.000 0.865 73 K CB 1.531 34.017 32.500 -0.023 0.000 1.468 73 K HN -0.181 nan 8.250 nan 0.000 0.407 74 A N 1.750 124.581 122.820 0.018 0.000 2.318 74 A HA 0.721 5.039 4.320 -0.004 0.000 0.317 74 A C -1.101 176.455 177.584 -0.046 0.000 1.159 74 A CA -0.960 51.068 52.037 -0.015 0.000 0.799 74 A CB 0.877 19.837 19.000 -0.067 0.000 1.194 74 A HN 0.775 nan 8.150 nan 0.000 0.479 75 R N 1.658 122.082 120.500 -0.126 0.000 2.343 75 R HA 0.636 4.974 4.340 -0.004 0.000 0.320 75 R C -0.633 175.567 176.300 -0.167 0.000 0.956 75 R CA -0.451 55.483 56.100 -0.277 0.000 0.836 75 R CB 1.321 31.134 30.300 -0.811 0.000 1.151 75 R HN 0.649 nan 8.270 nan 0.000 0.450 76 E N 3.085 123.327 120.200 0.070 0.000 2.165 76 E HA 0.571 4.919 4.350 -0.004 0.000 0.266 76 E C -1.382 175.294 176.600 0.126 0.000 0.889 76 E CA -1.039 55.358 56.400 -0.006 0.000 0.756 76 E CB 1.631 31.396 29.700 0.108 0.000 1.131 76 E HN 0.808 nan 8.360 nan 0.000 0.411 77 A N 4.817 127.628 122.820 -0.015 0.000 2.331 77 A HA 0.412 4.730 4.320 -0.004 0.000 0.320 77 A C -1.499 176.111 177.584 0.045 0.000 1.138 77 A CA -0.584 51.514 52.037 0.102 0.000 0.790 77 A CB 0.762 19.975 19.000 0.355 0.000 1.206 77 A HN 0.843 nan 8.150 nan 0.000 0.470 78 H N 1.958 121.047 119.070 0.031 0.000 2.744 78 H HA 0.587 5.140 4.556 -0.004 0.000 0.339 78 H C -1.621 173.761 175.328 0.090 0.000 1.004 78 H CA -0.722 55.405 56.048 0.133 0.000 1.257 78 H CB 0.902 30.818 29.762 0.256 0.000 1.552 78 H HN 0.534 nan 8.280 nan 0.000 0.522 79 I N 5.709 126.477 120.570 0.330 0.000 2.406 79 I HA 0.278 4.446 4.170 -0.004 0.000 0.290 79 I C -0.781 175.461 176.117 0.209 0.000 0.999 79 I CA -0.597 60.840 61.300 0.228 0.000 1.124 79 I CB 1.761 39.938 38.000 0.296 0.000 1.289 79 I HN 0.257 nan 8.210 nan 0.000 0.441 80 V N 5.161 125.147 119.914 0.121 0.000 2.709 80 V HA 0.666 4.784 4.120 -0.004 0.000 0.308 80 V C -0.879 175.272 176.094 0.096 0.000 1.062 80 V CA -0.494 61.853 62.300 0.078 0.000 0.901 80 V CB 2.092 33.889 31.823 -0.045 0.000 1.003 80 V HN 0.892 nan 8.190 nan 0.000 0.425 81 D N 4.110 124.566 120.400 0.093 0.000 2.732 81 D HA 0.527 5.165 4.640 -0.004 0.000 0.292 81 D C -2.410 173.916 176.300 0.044 0.000 1.135 81 D CA -1.734 52.301 54.000 0.058 0.000 1.071 81 D CB 1.150 41.979 40.800 0.048 0.000 1.457 81 D HN 0.186 nan 8.370 nan 0.000 0.547 82 P HA -0.058 nan 4.420 nan 0.000 0.217 82 P C 0.579 177.898 177.300 0.032 0.000 1.148 82 P CA 1.322 64.434 63.100 0.021 0.000 0.828 82 P CB 0.159 31.866 31.700 0.012 0.000 0.783 83 N N -1.788 116.944 118.700 0.054 0.000 2.368 83 N HA 0.036 4.774 4.740 -0.004 0.000 0.178 83 N C 0.478 176.042 175.510 0.091 0.000 1.076 83 N CA 0.496 53.589 53.050 0.072 0.000 0.889 83 N CB 0.223 38.765 38.487 0.093 0.000 1.040 83 N HN 0.204 nan 8.380 nan 0.000 0.463 84 S N -0.543 115.221 115.700 0.106 0.000 2.599 84 S HA 0.573 5.041 4.470 -0.004 0.000 0.287 84 S C -1.505 173.158 174.600 0.104 0.000 1.105 84 S CA -0.793 57.472 58.200 0.110 0.000 0.899 84 S CB 3.216 66.531 63.200 0.191 0.000 1.100 84 S HN -0.045 nan 8.310 nan 0.000 0.482 85 D N 0.808 121.269 120.400 0.102 0.000 2.470 85 D HA 0.405 5.043 4.640 -0.004 0.000 0.233 85 D C -1.521 174.982 176.300 0.338 0.000 1.372 85 D CA -0.176 53.970 54.000 0.243 0.000 0.994 85 D CB 0.966 41.890 40.800 0.207 0.000 1.377 85 D HN 0.664 nan 8.370 nan 0.000 0.586 86 I N 3.440 124.169 120.570 0.265 0.000 2.406 86 I HA 0.302 4.470 4.170 -0.004 0.000 0.290 86 I C -1.123 175.065 176.117 0.118 0.000 0.999 86 I CA -1.039 60.298 61.300 0.061 0.000 1.124 86 I CB 1.927 39.857 38.000 -0.117 0.000 1.289 86 I HN 0.279 nan 8.210 nan 0.000 0.441 87 Y N 7.115 127.205 120.300 -0.350 0.000 2.345 87 Y HA 0.425 4.972 4.550 -0.004 0.000 0.331 87 Y C -0.610 175.080 175.900 -0.350 0.000 0.959 87 Y CA -0.715 57.124 58.100 -0.435 0.000 1.204 87 Y CB 0.914 38.944 38.460 -0.717 0.000 1.135 87 Y HN 0.489 nan 8.280 nan 0.000 0.477 88 N N 4.638 123.029 118.700 -0.516 0.000 2.524 88 N HA 0.376 5.114 4.740 -0.004 0.000 0.261 88 N C -1.703 173.522 175.510 -0.475 0.000 0.998 88 N CA -0.042 52.783 53.050 -0.376 0.000 0.915 88 N CB 1.372 39.755 38.487 -0.173 0.000 1.187 88 N HN 0.641 nan 8.380 nan 0.000 0.507 89 T N 4.005 118.282 114.554 -0.460 0.000 2.916 89 T HA 0.553 4.901 4.350 -0.004 0.000 0.298 89 T C -0.196 174.332 174.700 -0.287 0.000 1.031 89 T CA -0.395 61.469 62.100 -0.393 0.000 0.993 89 T CB 1.108 69.711 68.868 -0.442 0.000 1.045 89 T HN 0.329 nan 8.240 nan 0.000 0.454 90 I N 3.043 123.464 120.570 -0.247 0.000 2.533 90 I HA 0.383 4.551 4.170 -0.004 0.000 0.290 90 I C -1.204 174.787 176.117 -0.209 0.000 1.056 90 I CA -1.081 60.050 61.300 -0.281 0.000 1.057 90 I CB 1.946 39.739 38.000 -0.346 0.000 1.240 90 I HN 0.281 nan 8.210 nan 0.000 0.423 91 L N 6.891 127.985 121.223 -0.215 0.000 2.260 91 L HA 0.291 4.629 4.340 -0.004 0.000 0.289 91 L C -0.791 176.044 176.870 -0.057 0.000 1.057 91 L CA -0.093 54.687 54.840 -0.100 0.000 0.811 91 L CB -0.192 41.805 42.059 -0.104 0.000 1.184 91 L HN 0.323 nan 8.230 nan 0.000 0.429 92 Y N 5.539 125.845 120.300 0.009 0.000 2.454 92 Y HA 0.339 4.887 4.550 -0.003 0.000 0.345 92 Y C -1.783 174.216 175.900 0.165 0.000 0.970 92 Y CA -2.266 55.764 58.100 -0.116 0.000 1.204 92 Y CB 0.585 38.844 38.460 -0.334 0.000 1.122 92 Y HN 0.483 nan 8.280 nan 0.000 0.514 93 P HA 0.045 nan 4.420 nan 0.000 0.272 93 P C -0.584 176.800 177.300 0.140 0.000 1.230 93 P CA -0.503 62.639 63.100 0.071 0.000 0.788 93 P CB 1.163 32.812 31.700 -0.085 0.000 0.949 94 K N 0.273 120.676 120.400 0.006 0.000 2.440 94 K HA 0.106 4.423 4.320 -0.004 0.000 0.270 94 K C 1.030 177.649 176.600 0.032 0.000 0.980 94 K CA 0.424 56.739 56.287 0.047 0.000 0.953 94 K CB -0.067 32.442 32.500 0.015 0.000 0.925 94 K HN 0.554 nan 8.250 nan 0.000 0.497 95 T N -2.097 112.466 114.554 0.016 0.000 2.824 95 T HA 0.484 4.832 4.350 -0.004 0.000 0.277 95 T C 1.087 175.745 174.700 -0.069 0.000 0.975 95 T CA -0.054 62.011 62.100 -0.059 0.000 0.966 95 T CB 1.405 70.200 68.868 -0.122 0.000 1.054 95 T HN 0.790 nan 8.240 nan 0.000 0.533 96 G N -0.708 108.038 108.800 -0.091 0.000 2.211 96 G HA2 0.092 4.050 3.960 -0.004 0.000 0.201 96 G HA3 0.092 4.050 3.960 -0.004 0.000 0.201 96 G C 0.477 175.332 174.900 -0.075 0.000 0.997 96 G CA 0.057 45.112 45.100 -0.074 0.000 0.652 96 G HN 1.567 nan 8.290 nan 0.000 0.500 97 A N -0.112 122.657 122.820 -0.084 0.000 2.661 97 A HA 0.590 4.908 4.320 -0.004 0.000 0.278 97 A C 0.765 178.312 177.584 -0.062 0.000 1.090 97 A CA 1.545 53.537 52.037 -0.075 0.000 0.969 97 A CB 0.242 19.187 19.000 -0.092 0.000 1.240 97 A HN 1.257 nan 8.150 nan 0.000 0.578 98 D N -0.587 119.763 120.400 -0.083 0.000 2.837 98 D HA -0.149 4.489 4.640 -0.004 0.000 0.230 98 D C -0.240 176.020 176.300 -0.067 0.000 1.152 98 D CA 0.739 54.699 54.000 -0.067 0.000 0.736 98 D CB -1.759 39.041 40.800 -0.000 0.000 1.084 98 D HN 0.513 nan 8.370 nan 0.000 0.429 99 L N 0.068 121.214 121.223 -0.128 0.000 2.439 99 L HA 0.398 4.736 4.340 -0.004 0.000 0.269 99 L C -1.368 175.329 176.870 -0.287 0.000 1.179 99 L CA -1.472 53.281 54.840 -0.145 0.000 0.828 99 L CB 0.302 42.295 42.059 -0.110 0.000 1.106 99 L HN 0.015 nan 8.230 nan 0.000 0.467 100 P HA 0.119 nan 4.420 nan 0.000 0.276 100 P C -0.683 176.580 177.300 -0.062 0.000 1.244 100 P CA -0.650 62.238 63.100 -0.353 0.000 0.801 100 P CB 0.823 32.240 31.700 -0.471 0.000 1.006 101 C N 0.951 120.106 119.300 -0.242 0.000 2.649 101 C HA 0.319 4.777 4.460 -0.004 0.000 0.377 101 C C 0.563 175.402 174.990 -0.253 0.000 1.321 101 C CA 0.071 58.926 59.018 -0.272 0.000 2.368 101 C CB -1.049 26.265 27.740 -0.710 0.000 2.597 101 C HN 0.502 nan 8.230 nan 0.000 0.678 102 F N 0.981 120.589 119.950 -0.569 0.000 2.427 102 F HA 0.623 5.147 4.527 -0.005 0.000 0.348 102 F C 0.360 175.904 175.800 -0.426 0.000 1.125 102 F CA -0.251 57.327 58.000 -0.703 0.000 0.989 102 F CB 0.519 38.795 39.000 -1.206 0.000 1.165 102 F HN 0.658 nan 8.300 nan 0.000 0.442 109 F N 1.081 121.084 119.950 0.088 0.000 2.717 109 F HA 0.127 4.652 4.527 -0.004 0.000 0.295 109 F C 0.968 176.809 175.800 0.068 0.000 1.117 109 F CA 0.445 58.491 58.000 0.076 0.000 1.361 109 F CB 1.314 40.342 39.000 0.046 0.000 1.112 109 F HN 0.613 nan 8.300 nan 0.000 0.594 110 S N -1.994 113.828 115.700 0.202 0.000 2.655 110 S HA 0.173 4.640 4.470 -0.004 0.000 0.266 110 S C -0.371 174.272 174.600 0.071 0.000 1.149 110 S CA -0.816 57.458 58.200 0.122 0.000 0.818 110 S CB 0.833 64.101 63.200 0.113 0.000 1.130 110 S HN -0.125 nan 8.310 nan 0.000 0.476 111 D N 0.449 120.877 120.400 0.046 0.000 2.351 111 D HA 0.107 4.745 4.640 -0.004 0.000 0.216 111 D C 1.068 177.385 176.300 0.028 0.000 0.968 111 D CA 1.091 55.105 54.000 0.023 0.000 0.899 111 D CB -0.072 40.739 40.800 0.017 0.000 0.907 111 D HN 0.513 nan 8.370 nan 0.000 0.514 112 K N -0.752 119.675 120.400 0.044 0.000 2.391 112 K HA 0.143 4.461 4.320 -0.004 0.000 0.197 112 K C 0.622 177.257 176.600 0.057 0.000 1.087 112 K CA -0.022 56.292 56.287 0.044 0.000 1.012 112 K CB 1.206 33.729 32.500 0.039 0.000 0.925 112 K HN -0.175 nan 8.250 nan 0.000 0.547 113 K N 1.747 122.194 120.400 0.078 0.000 2.483 113 K HA 0.325 4.643 4.320 -0.004 0.000 0.256 113 K C -1.628 175.053 176.600 0.136 0.000 0.961 113 K CA -0.393 55.951 56.287 0.094 0.000 0.873 113 K CB 1.610 34.174 32.500 0.107 0.000 1.107 113 K HN -0.215 nan 8.250 nan 0.000 0.432 114 V N 6.083 126.073 119.914 0.127 0.000 2.588 114 V HA 0.520 4.638 4.120 -0.004 0.000 0.304 114 V C -0.590 175.620 176.094 0.192 0.000 1.042 114 V CA -0.831 61.574 62.300 0.174 0.000 0.877 114 V CB 1.886 33.810 31.823 0.169 0.000 0.996 114 V HN 0.667 nan 8.190 nan 0.000 0.425 115 I N 5.455 126.144 120.570 0.199 0.000 2.466 115 I HA 0.510 4.678 4.170 -0.004 0.000 0.289 115 I C -0.632 175.552 176.117 0.110 0.000 1.026 115 I CA -0.230 61.184 61.300 0.191 0.000 1.078 115 I CB 1.953 40.054 38.000 0.168 0.000 1.249 115 I HN 0.401 nan 8.210 nan 0.000 0.429 116 I N 6.730 127.347 120.570 0.079 0.000 2.354 116 I HA 0.493 4.661 4.170 -0.004 0.000 0.292 116 I C -0.796 175.253 176.117 -0.113 0.000 0.989 116 I CA -0.782 60.495 61.300 -0.038 0.000 1.188 116 I CB 1.677 39.731 38.000 0.091 0.000 1.342 116 I HN 0.179 nan 8.210 nan 0.000 0.457 117 V N 7.356 127.183 119.914 -0.146 0.000 2.638 117 V HA 0.570 4.688 4.120 -0.004 0.000 0.306 117 V C -0.783 175.249 176.094 -0.103 0.000 1.052 117 V CA -0.636 61.545 62.300 -0.199 0.000 0.885 117 V CB 1.644 33.364 31.823 -0.171 0.000 0.999 117 V HN 0.605 nan 8.190 nan 0.000 0.424 118 F N 1.380 121.269 119.950 -0.102 0.000 2.654 118 F HA 0.976 5.501 4.527 -0.003 0.000 0.308 118 F C -1.130 174.550 175.800 -0.201 0.000 1.108 118 F CA -0.846 57.004 58.000 -0.250 0.000 0.957 118 F CB 1.983 40.853 39.000 -0.217 0.000 1.309 118 F HN 0.453 nan 8.300 nan 0.000 0.446 119 D N 0.403 120.705 120.400 -0.164 0.000 2.683 119 D HA 0.389 5.026 4.640 -0.004 0.000 0.246 119 D C -1.839 174.342 176.300 -0.198 0.000 1.238 119 D CA -0.670 53.333 54.000 0.004 0.000 0.759 119 D CB 1.717 42.631 40.800 0.191 0.000 1.349 119 D HN 0.387 nan 8.370 nan 0.000 0.426 120 F N 1.420 121.576 119.950 0.344 0.000 2.444 120 F HA 0.332 4.856 4.527 -0.004 0.000 0.360 120 F C 0.866 176.655 175.800 -0.018 0.000 1.106 120 F CA -0.106 57.991 58.000 0.162 0.000 1.170 120 F CB 0.735 39.910 39.000 0.292 0.000 1.113 120 F HN -0.055 nan 8.300 nan 0.000 0.521 121 Q N 3.256 122.989 119.800 -0.113 0.000 2.425 121 Q HA 0.158 4.495 4.340 -0.004 0.000 0.254 121 Q C -0.555 175.213 176.000 -0.387 0.000 1.032 121 Q CA -0.529 55.078 55.803 -0.327 0.000 0.798 121 Q CB 1.483 29.871 28.738 -0.584 0.000 1.210 121 Q HN 0.567 nan 8.270 nan 0.000 0.491 122 H N 4.681 123.617 119.070 -0.223 0.000 2.610 122 H HA 0.119 4.674 4.556 -0.002 0.000 0.336 122 H C -1.714 173.584 175.328 -0.050 0.000 1.087 122 H CA -1.875 54.085 56.048 -0.146 0.000 1.405 122 H CB 1.548 31.341 29.762 0.051 0.000 1.460 122 H HN 0.403 nan 8.280 nan 0.000 0.538 123 P HA -0.092 nan 4.420 nan 0.000 0.221 123 P C 0.474 177.956 177.300 0.304 0.000 1.150 123 P CA 0.685 63.789 63.100 0.007 0.000 0.800 123 P CB 0.372 31.950 31.700 -0.203 0.000 0.787 124 R N 1.492 122.236 120.500 0.407 0.000 2.421 124 R HA 0.044 4.381 4.340 -0.004 0.000 0.305 124 R C 0.131 176.508 176.300 0.129 0.000 1.039 124 R CA -0.241 56.017 56.100 0.263 0.000 1.003 124 R CB -0.076 30.307 30.300 0.138 0.000 0.959 124 R HN -0.124 nan 8.270 nan 0.000 0.427 125 E N 4.011 124.269 120.200 0.097 0.000 2.558 125 E HA -0.134 4.214 4.350 -0.004 0.000 0.255 125 E C -0.430 176.116 176.600 -0.090 0.000 0.968 125 E CA 0.968 57.317 56.400 -0.086 0.000 0.939 125 E CB 0.286 30.033 29.700 0.078 0.000 0.921 125 E HN 0.598 nan 8.360 nan 0.000 0.477 126 K N 2.179 122.460 120.400 -0.197 0.000 3.088 126 K HA -0.295 4.023 4.320 -0.004 0.000 0.273 126 K C -0.884 175.714 176.600 -0.004 0.000 1.111 126 K CA 0.703 56.942 56.287 -0.079 0.000 0.803 126 K CB -1.617 30.875 32.500 -0.015 0.000 1.226 126 K HN 0.553 nan 8.250 nan 0.000 0.485 127 Y N 1.071 121.282 120.300 -0.148 0.000 2.350 127 Y HA 0.353 4.901 4.550 -0.003 0.000 0.340 127 Y C -0.206 175.629 175.900 -0.107 0.000 1.006 127 Y CA -1.552 56.462 58.100 -0.145 0.000 1.166 127 Y CB 0.718 39.033 38.460 -0.243 0.000 1.168 127 Y HN 0.120 nan 8.280 nan 0.000 0.502 128 L N 8.891 129.738 121.223 -0.627 0.000 2.342 128 L HA 0.300 4.638 4.340 -0.004 0.000 0.285 128 L C -1.225 175.225 176.870 -0.699 0.000 1.095 128 L CA 0.034 54.592 54.840 -0.470 0.000 0.843 128 L CB -0.732 41.166 42.059 -0.268 0.000 1.201 128 L HN 0.616 nan 8.230 nan 0.000 0.445 129 F N 4.902 124.554 119.950 -0.497 0.000 2.377 129 F HA 0.724 5.249 4.527 -0.003 0.000 0.328 129 F C 0.226 175.955 175.800 -0.119 0.000 1.094 129 F CA 0.255 58.084 58.000 -0.286 0.000 1.093 129 F CB 1.384 40.389 39.000 0.008 0.000 1.214 129 F HN 0.650 nan 8.300 nan 0.000 0.518 130 S N 2.959 118.066 115.700 -0.989 0.000 2.588 130 S HA 0.743 5.210 4.470 -0.004 0.000 0.269 130 S C -1.975 172.123 174.600 -0.835 0.000 1.157 130 S CA -0.955 56.874 58.200 -0.618 0.000 0.824 130 S CB 1.451 64.471 63.200 -0.301 0.000 1.126 130 S HN 0.546 nan 8.310 nan 0.000 0.464 131 V N 2.136 121.778 119.914 -0.453 0.000 2.380 131 V HA 0.427 4.545 4.120 -0.004 0.000 0.286 131 V C -0.600 175.371 176.094 -0.205 0.000 1.015 131 V CA -0.521 61.554 62.300 -0.375 0.000 0.834 131 V CB 1.130 32.732 31.823 -0.368 0.000 1.009 131 V HN 1.013 nan 8.190 nan 0.000 0.428 132 D N 3.606 123.900 120.400 -0.178 0.000 2.424 132 D HA 0.461 5.098 4.640 -0.004 0.000 0.244 132 D C 1.163 177.419 176.300 -0.073 0.000 1.134 132 D CA 1.925 55.861 54.000 -0.107 0.000 0.881 132 D CB 1.352 42.093 40.800 -0.098 0.000 1.191 132 D HN 0.878 nan 8.370 nan 0.000 0.445 133 G N 2.211 110.990 108.800 -0.036 0.000 2.253 133 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.209 133 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.209 133 G C -0.122 174.786 174.900 0.013 0.000 0.997 133 G CA 0.017 45.110 45.100 -0.012 0.000 0.640 133 G HN 0.486 nan 8.290 nan 0.000 0.496 134 L N 1.998 123.222 121.223 0.001 0.000 2.375 134 L HA 0.683 5.020 4.340 -0.004 0.000 0.268 134 L C -1.780 175.181 176.870 0.151 0.000 1.058 134 L CA -2.169 52.696 54.840 0.042 0.000 0.803 134 L CB 0.603 42.589 42.059 -0.122 0.000 1.212 134 L HN -0.103 nan 8.230 nan 0.000 0.451 135 P HA 0.136 nan 4.420 nan 0.000 0.267 135 P C -1.117 176.349 177.300 0.277 0.000 1.200 135 P CA -0.167 63.118 63.100 0.308 0.000 0.772 135 P CB 0.380 32.367 31.700 0.477 0.000 0.855 136 E N 0.709 121.017 120.200 0.180 0.000 2.207 136 E HA 0.251 4.599 4.350 -0.004 0.000 0.270 136 E C -0.793 175.869 176.600 0.103 0.000 0.927 136 E CA -0.837 55.648 56.400 0.142 0.000 0.799 136 E CB 1.263 31.015 29.700 0.088 0.000 1.172 136 E HN 0.413 nan 8.360 nan 0.000 0.404 137 D N 1.301 121.760 120.400 0.098 0.000 2.389 137 D HA 0.001 4.639 4.640 -0.004 0.000 0.247 137 D C -0.186 176.124 176.300 0.016 0.000 1.128 137 D CA -0.001 54.035 54.000 0.060 0.000 0.884 137 D CB 0.697 41.566 40.800 0.114 0.000 1.194 137 D HN 0.447 nan 8.370 nan 0.000 0.441 138 D N 1.531 121.911 120.400 -0.032 0.000 2.582 138 D HA 0.199 4.837 4.640 -0.004 0.000 0.246 138 D C 0.658 176.863 176.300 -0.159 0.000 1.334 138 D CA -0.543 53.413 54.000 -0.074 0.000 0.805 138 D CB -0.188 40.578 40.800 -0.056 0.000 1.087 138 D HN 0.320 nan 8.370 nan 0.000 0.499 139 G N 0.048 108.708 108.800 -0.233 0.000 2.547 139 G HA2 0.508 4.466 3.960 -0.004 0.000 0.291 139 G HA3 0.508 4.466 3.960 -0.004 0.000 0.291 139 G C -0.296 174.093 174.900 -0.852 0.000 1.211 139 G CA -0.627 44.133 45.100 -0.567 0.000 0.950 139 G HN -0.033 nan 8.290 nan 0.000 0.504 140 K N 0.424 120.215 120.400 -1.015 0.000 2.613 140 K HA 0.284 4.601 4.320 -0.004 0.000 0.248 140 K C -1.661 174.555 176.600 -0.640 0.000 0.959 140 K CA -0.367 55.516 56.287 -0.674 0.000 0.855 140 K CB 1.798 34.104 32.500 -0.325 0.000 1.143 140 K HN 0.489 nan 8.250 nan 0.000 0.437 141 Y N 0.163 120.436 120.300 -0.045 0.000 2.587 141 Y HA 0.410 4.958 4.550 -0.003 0.000 0.337 141 Y C 1.435 177.277 175.900 -0.096 0.000 1.065 141 Y CA -1.202 56.881 58.100 -0.029 0.000 1.126 141 Y CB 1.205 39.675 38.460 0.018 0.000 1.279 141 Y HN 0.340 nan 8.280 nan 0.000 0.489 142 R N -0.083 120.403 120.500 -0.023 0.000 2.310 142 R HA 0.164 4.502 4.340 -0.004 0.000 0.202 142 R C 0.011 175.902 176.300 -0.681 0.000 0.933 142 R CA 0.673 56.525 56.100 -0.413 0.000 1.054 142 R CB 0.108 30.029 30.300 -0.631 0.000 0.985 142 R HN 0.591 nan 8.270 nan 0.000 0.489 143 F N -1.980 117.930 119.950 -0.067 0.000 2.531 143 F HA 0.319 4.844 4.527 -0.004 0.000 0.273 143 F C 0.530 176.053 175.800 -0.462 0.000 0.960 143 F CA -0.302 57.496 58.000 -0.335 0.000 1.207 143 F CB 0.181 38.863 39.000 -0.529 0.000 1.012 143 F HN -0.249 nan 8.300 nan 0.000 0.738 144 F N 0.339 120.378 119.950 0.148 0.000 2.535 144 F HA 0.465 4.989 4.527 -0.005 0.000 0.367 144 F C 0.459 176.370 175.800 0.186 0.000 1.096 144 F CA -1.036 57.039 58.000 0.124 0.000 1.088 144 F CB 0.386 39.426 39.000 0.067 0.000 1.387 144 F HN -0.297 nan 8.300 nan 0.000 0.494 148 N N 1.159 119.919 118.700 0.099 0.000 2.626 148 N HA 0.351 5.088 4.740 -0.004 0.000 0.242 148 N C 0.676 175.996 175.510 -0.315 0.000 1.005 148 N CA -0.551 52.400 53.050 -0.164 0.000 0.905 148 N CB -0.148 38.296 38.487 -0.072 0.000 1.128 148 N HN 0.272 nan 8.380 nan 0.000 0.512 149 H N 0.425 119.408 119.070 -0.145 0.000 3.395 149 H HA -0.228 4.327 4.556 -0.002 0.000 0.222 149 H C -0.842 174.186 175.328 -0.500 0.000 1.099 149 H CA 1.063 56.949 56.048 -0.271 0.000 1.182 149 H CB -1.831 27.746 29.762 -0.310 0.000 1.188 149 H HN 0.374 nan 8.280 nan 0.000 0.317 150 F N 0.486 120.517 119.950 0.135 0.000 2.551 150 F HA 0.447 4.971 4.527 -0.005 0.000 0.316 150 F C 0.799 176.696 175.800 0.162 0.000 1.089 150 F CA -0.271 57.817 58.000 0.146 0.000 0.915 150 F CB 1.748 40.832 39.000 0.139 0.000 1.186 150 F HN 0.044 nan 8.300 nan 0.000 0.456 151 S N 1.239 117.182 115.700 0.404 0.000 2.730 151 S HA 0.382 4.850 4.470 -0.004 0.000 0.284 151 S C 0.968 175.735 174.600 0.277 0.000 1.153 151 S CA -0.677 57.740 58.200 0.361 0.000 0.995 151 S CB 1.409 64.947 63.200 0.563 0.000 1.058 151 S HN 0.733 nan 8.310 nan 0.000 0.552 152 K N 0.417 120.925 120.400 0.180 0.000 2.218 152 K HA -0.093 4.225 4.320 -0.004 0.000 0.205 152 K C 0.762 177.479 176.600 0.194 0.000 1.046 152 K CA 1.827 58.193 56.287 0.130 0.000 0.933 152 K CB -0.461 32.065 32.500 0.043 0.000 0.728 152 K HN 0.680 nan 8.250 nan 0.000 0.454 153 N N 0.443 119.321 118.700 0.298 0.000 2.276 153 N HA 0.111 4.849 4.740 -0.004 0.000 0.212 153 N C -0.115 175.697 175.510 0.503 0.000 1.127 153 N CA -0.170 53.122 53.050 0.404 0.000 0.834 153 N CB 0.333 39.086 38.487 0.442 0.000 1.014 153 N HN 0.135 nan 8.380 nan 0.000 0.491 154 I N 1.289 122.077 120.570 0.363 0.000 2.906 154 I HA -0.146 4.021 4.170 -0.004 0.000 0.301 154 I C -0.700 175.485 176.117 0.114 0.000 1.221 154 I CA 0.406 61.854 61.300 0.246 0.000 1.435 154 I CB 0.193 38.304 38.000 0.185 0.000 1.345 154 I HN 0.041 nan 8.210 nan 0.000 0.558 155 F N 8.050 127.831 119.950 -0.281 0.000 2.361 155 F HA 0.504 5.028 4.527 -0.004 0.000 0.364 155 F C -0.855 174.578 175.800 -0.612 0.000 1.117 155 F CA -0.443 57.225 58.000 -0.552 0.000 1.071 155 F CB 0.977 39.258 39.000 -1.197 0.000 1.188 155 F HN 0.097 nan 8.300 nan 0.000 0.464 156 V N 6.580 126.044 119.914 -0.751 0.000 2.540 156 V HA 0.693 4.810 4.120 -0.004 0.000 0.302 156 V C -0.511 175.162 176.094 -0.702 0.000 1.035 156 V CA -0.812 61.128 62.300 -0.601 0.000 0.873 156 V CB 1.794 33.285 31.823 -0.553 0.000 0.992 156 V HN 0.552 nan 8.190 nan 0.000 0.428 157 R N 2.371 122.582 120.500 -0.483 0.000 2.698 157 R HA 0.575 4.912 4.340 -0.004 0.000 0.275 157 R C -1.839 174.508 176.300 0.079 0.000 1.001 157 R CA -0.780 55.087 56.100 -0.389 0.000 0.896 157 R CB 2.140 32.032 30.300 -0.680 0.000 1.218 157 R HN 0.571 nan 8.270 nan 0.000 0.462 158 Y N 0.561 120.847 120.300 -0.025 0.000 2.377 158 Y HA 0.563 5.111 4.550 -0.003 0.000 0.339 158 Y C 0.845 176.824 175.900 0.131 0.000 1.011 158 Y CA -1.372 56.768 58.100 0.066 0.000 1.093 158 Y CB 1.308 39.807 38.460 0.065 0.000 1.201 158 Y HN 0.759 nan 8.280 nan 0.000 0.455 159 C N 0.408 119.891 119.300 0.306 0.000 3.254 159 C HA 0.708 5.166 4.460 -0.004 0.000 0.374 159 C C -1.118 173.973 174.990 0.168 0.000 1.710 159 C CA -1.443 57.726 59.018 0.251 0.000 1.149 159 C CB 1.497 29.433 27.740 0.325 0.000 2.019 159 C HN 0.765 nan 8.230 nan 0.000 0.427 160 K N 0.682 121.158 120.400 0.128 0.000 2.123 160 K HA 0.468 4.785 4.320 -0.004 0.000 0.248 160 K C -2.057 174.566 176.600 0.038 0.000 0.969 160 K CA -1.421 54.910 56.287 0.073 0.000 0.882 160 K CB 1.447 33.980 32.500 0.056 0.000 1.080 160 K HN 0.364 nan 8.250 nan 0.000 0.441 161 P HA -0.243 nan 4.420 nan 0.000 0.216 161 P C 0.358 177.604 177.300 -0.090 0.000 1.150 161 P CA 1.435 64.479 63.100 -0.095 0.000 0.843 161 P CB 0.066 31.706 31.700 -0.101 0.000 0.787 162 D N -0.514 119.862 120.400 -0.041 0.000 2.371 162 D HA -0.138 4.500 4.640 -0.004 0.000 0.221 162 D C 0.984 177.279 176.300 -0.008 0.000 0.986 162 D CA 0.785 54.767 54.000 -0.030 0.000 0.899 162 D CB -0.392 40.399 40.800 -0.015 0.000 0.902 162 D HN 0.342 nan 8.370 nan 0.000 0.530 163 E N 0.593 120.802 120.200 0.016 0.000 2.481 163 E HA 0.007 4.355 4.350 -0.004 0.000 0.198 163 E C 2.260 178.901 176.600 0.067 0.000 1.027 163 E CA -0.041 56.380 56.400 0.034 0.000 0.900 163 E CB 0.776 30.515 29.700 0.065 0.000 0.993 163 E HN 0.237 nan 8.360 nan 0.000 0.482 164 V N -0.586 119.387 119.914 0.098 0.000 2.490 164 V HA -0.197 3.920 4.120 -0.004 0.000 0.250 164 V C 1.368 177.677 176.094 0.358 0.000 1.061 164 V CA 1.662 64.115 62.300 0.255 0.000 1.064 164 V CB -0.223 31.676 31.823 0.126 0.000 0.670 164 V HN 0.028 nan 8.190 nan 0.000 0.461 165 D N 0.871 121.391 120.400 0.201 0.000 2.378 165 D HA -0.109 4.529 4.640 -0.004 0.000 0.227 165 D C 2.302 178.627 176.300 0.041 0.000 1.012 165 D CA 1.298 55.392 54.000 0.156 0.000 0.905 165 D CB -0.077 40.766 40.800 0.072 0.000 0.895 165 D HN 0.896 nan 8.370 nan 0.000 0.532 166 Q N -0.325 119.433 119.800 -0.070 0.000 2.364 166 Q HA -0.168 4.170 4.340 -0.004 0.000 0.207 166 Q C 0.663 176.487 176.000 -0.294 0.000 0.970 166 Q CA 1.114 56.769 55.803 -0.247 0.000 0.888 166 Q CB -0.208 28.291 28.738 -0.398 0.000 0.951 166 Q HN 0.312 nan 8.270 nan 0.000 0.469 167 Y N -0.428 120.035 120.300 0.271 0.000 2.458 167 Y HA 0.170 4.718 4.550 -0.003 0.000 0.256 167 Y C 1.398 177.404 175.900 0.177 0.000 1.159 167 Y CA -0.585 57.697 58.100 0.305 0.000 1.261 167 Y CB 0.301 39.068 38.460 0.513 0.000 1.119 167 Y HN 0.103 nan 8.280 nan 0.000 0.524 168 L N 0.504 121.789 121.223 0.104 0.000 2.083 168 L HA -0.171 4.166 4.340 -0.004 0.000 0.209 168 L C 1.708 178.546 176.870 -0.052 0.000 1.083 168 L CA 1.936 56.649 54.840 -0.210 0.000 0.752 168 L CB -0.396 41.481 42.059 -0.303 0.000 0.899 168 L HN 0.132 nan 8.230 nan 0.000 0.433 169 D N -1.347 119.062 120.400 0.015 0.000 2.178 169 D HA -0.144 4.494 4.640 -0.004 0.000 0.202 169 D C 1.930 178.271 176.300 0.068 0.000 0.974 169 D CA 1.741 55.758 54.000 0.028 0.000 0.841 169 D CB -0.001 40.821 40.800 0.036 0.000 0.953 169 D HN 0.394 nan 8.370 nan 0.000 0.478 170 T N 0.858 115.485 114.554 0.123 0.000 2.737 170 T HA -0.148 4.199 4.350 -0.004 0.000 0.265 170 T C 1.700 176.474 174.700 0.124 0.000 1.038 170 T CA 0.497 62.690 62.100 0.155 0.000 1.144 170 T CB -0.475 68.444 68.868 0.085 0.000 0.866 170 T HN 0.075 nan 8.240 nan 0.000 0.434 171 F N 2.329 122.151 119.950 -0.213 0.000 2.091 171 F HA -0.158 4.366 4.527 -0.004 0.000 0.299 171 F C 2.137 177.761 175.800 -0.294 0.000 1.103 171 F CA 1.421 59.064 58.000 -0.594 0.000 1.228 171 F CB -0.265 38.331 39.000 -0.672 0.000 0.984 171 F HN 0.021 nan 8.300 nan 0.000 0.477 172 K N -0.354 119.935 120.400 -0.185 0.000 2.147 172 K HA -0.187 4.130 4.320 -0.004 0.000 0.205 172 K C 1.944 178.462 176.600 -0.136 0.000 1.049 172 K CA 1.446 57.606 56.287 -0.212 0.000 0.936 172 K CB -0.547 31.890 32.500 -0.106 0.000 0.722 172 K HN 0.293 nan 8.250 nan 0.000 0.446 173 L N 0.155 121.378 121.223 0.000 0.000 2.056 173 L HA -0.166 4.172 4.340 -0.004 0.000 0.207 173 L C 1.875 178.808 176.870 0.104 0.000 1.078 173 L CA 1.736 56.618 54.840 0.070 0.000 0.749 173 L CB -0.566 41.583 42.059 0.150 0.000 0.901 173 L HN 0.093 nan 8.230 nan 0.000 0.433 174 Y N -0.358 119.897 120.300 -0.075 0.000 2.181 174 Y HA -0.205 4.343 4.550 -0.004 0.000 0.288 174 Y C 2.464 178.202 175.900 -0.269 0.000 1.146 174 Y CA 1.707 59.791 58.100 -0.027 0.000 1.164 174 Y CB -0.619 37.803 38.460 -0.062 0.000 0.982 174 Y HN 0.138 nan 8.280 nan 0.000 0.515 175 L N -1.174 119.817 121.223 -0.385 0.000 2.046 175 L HA -0.259 4.079 4.340 -0.004 0.000 0.208 175 L C 2.310 179.073 176.870 -0.178 0.000 1.077 175 L CA 1.770 56.346 54.840 -0.440 0.000 0.747 175 L CB -0.900 40.824 42.059 -0.558 0.000 0.896 175 L HN 0.201 nan 8.230 nan 0.000 0.432 176 T N -0.607 113.865 114.554 -0.137 0.000 2.684 176 T HA -0.156 4.192 4.350 -0.004 0.000 0.267 176 T C 1.927 176.617 174.700 -0.016 0.000 1.036 176 T CA 1.078 63.125 62.100 -0.089 0.000 1.148 176 T CB -0.044 68.784 68.868 -0.068 0.000 0.863 176 T HN 0.158 nan 8.240 nan 0.000 0.436 177 K N 0.503 120.931 120.400 0.047 0.000 2.097 177 K HA -0.023 4.295 4.320 -0.004 0.000 0.206 177 K C 1.985 178.689 176.600 0.173 0.000 1.049 177 K CA 1.072 57.408 56.287 0.083 0.000 0.933 177 K CB -0.723 31.823 32.500 0.077 0.000 0.717 177 K HN 0.419 nan 8.250 nan 0.000 0.442 178 Y N 2.301 122.685 120.300 0.140 0.000 2.200 178 Y HA -0.163 4.384 4.550 -0.004 0.000 0.290 178 Y C 2.467 178.524 175.900 0.261 0.000 1.137 178 Y CA 1.530 59.765 58.100 0.226 0.000 1.163 178 Y CB -0.118 38.417 38.460 0.125 0.000 0.988 178 Y HN 0.008 nan 8.280 nan 0.000 0.518 179 K N 0.930 121.459 120.400 0.215 0.000 2.063 179 K HA -0.204 4.113 4.320 -0.004 0.000 0.208 179 K C 1.121 177.711 176.600 -0.018 0.000 1.048 179 K CA 1.145 57.470 56.287 0.063 0.000 0.928 179 K CB -0.303 32.041 32.500 -0.260 0.000 0.713 179 K HN 0.411 nan 8.250 nan 0.000 0.442 183 D N 2.026 122.338 120.400 -0.146 0.000 2.178 183 D HA -0.082 4.556 4.640 -0.004 0.000 0.202 183 D C 1.563 177.778 176.300 -0.143 0.000 0.974 183 D CA 1.386 55.312 54.000 -0.123 0.000 0.841 183 D CB -0.003 40.762 40.800 -0.058 0.000 0.953 183 D HN 0.312 nan 8.370 nan 0.000 0.478 184 N N 0.312 118.934 118.700 -0.130 0.000 2.300 184 N HA -0.016 4.722 4.740 -0.004 0.000 0.179 184 N C 1.276 176.709 175.510 -0.128 0.000 1.016 184 N CA 0.524 53.509 53.050 -0.108 0.000 0.876 184 N CB -0.058 38.380 38.487 -0.081 0.000 0.979 184 N HN 0.221 nan 8.380 nan 0.000 0.432 185 N N 0.797 119.395 118.700 -0.171 0.000 2.415 185 N HA 0.047 4.785 4.740 -0.004 0.000 0.174 185 N C -0.403 174.964 175.510 -0.238 0.000 1.048 185 N CA 0.164 53.110 53.050 -0.172 0.000 0.895 185 N CB 0.483 38.877 38.487 -0.155 0.000 1.036 185 N HN 0.105 nan 8.380 nan 0.000 0.449 186 K N 1.211 121.367 120.400 -0.406 0.000 3.451 186 K HA -0.125 4.192 4.320 -0.004 0.000 0.273 186 K C -2.540 173.834 176.600 -0.376 0.000 0.944 186 K CA 0.101 55.963 56.287 -0.710 0.000 0.734 186 K CB -1.031 31.204 32.500 -0.442 0.000 1.437 186 K HN 0.347 nan 8.250 nan 0.000 0.454 187 P HA 0.000 nan 4.420 nan 0.000 0.271 187 P C 0.602 177.942 177.300 0.067 0.000 1.216 187 P CA 0.005 63.051 63.100 -0.089 0.000 0.776 187 P CB 1.275 32.902 31.700 -0.121 0.000 0.881 188 V N -0.826 119.112 119.914 0.039 0.000 3.451 188 V HA 0.393 4.511 4.120 -0.004 0.000 0.288 188 V C 0.853 176.955 176.094 0.014 0.000 1.502 188 V CA 0.394 62.725 62.300 0.052 0.000 1.026 188 V CB -0.188 31.665 31.823 0.049 0.000 0.840 188 V HN 0.544 nan 8.190 nan 0.000 0.437 189 G N 0.916 109.713 108.800 -0.005 0.000 2.544 189 G HA2 0.453 4.411 3.960 -0.004 0.000 0.242 189 G HA3 0.453 4.411 3.960 -0.004 0.000 0.242 189 G C 0.026 174.921 174.900 -0.009 0.000 1.247 189 G CA -0.078 45.011 45.100 -0.018 0.000 0.840 189 G HN 0.601 nan 8.290 nan 0.000 0.578 190 E N 0.105 120.292 120.200 -0.020 0.000 2.989 190 E HA 0.045 4.392 4.350 -0.004 0.000 0.207 190 E C -0.740 175.824 176.600 -0.060 0.000 0.989 190 E CA -0.380 56.008 56.400 -0.021 0.000 1.186 190 E CB 0.818 30.512 29.700 -0.009 0.000 1.141 190 E HN 0.394 nan 8.360 nan 0.000 0.454 191 D N 1.872 122.223 120.400 -0.082 0.000 2.470 191 D HA -0.035 4.603 4.640 -0.004 0.000 0.226 191 D C 1.401 177.589 176.300 -0.185 0.000 1.196 191 D CA 0.133 54.061 54.000 -0.120 0.000 0.979 191 D CB 0.627 41.354 40.800 -0.122 0.000 1.059 191 D HN 0.196 nan 8.370 nan 0.000 0.515 192 T N -0.558 113.857 114.554 -0.232 0.000 2.897 192 T HA -0.240 4.108 4.350 -0.004 0.000 0.271 192 T C 1.779 176.307 174.700 -0.286 0.000 1.084 192 T CA 1.729 63.562 62.100 -0.446 0.000 1.123 192 T CB -0.555 67.921 68.868 -0.655 0.000 0.865 192 T HN 0.362 nan 8.240 nan 0.000 0.496 193 T N -0.229 114.223 114.554 -0.171 0.000 2.962 193 T HA 0.013 4.361 4.350 -0.004 0.000 0.270 193 T C 1.891 176.517 174.700 -0.124 0.000 1.088 193 T CA 0.746 62.790 62.100 -0.093 0.000 1.127 193 T CB -0.950 67.881 68.868 -0.061 0.000 0.883 193 T HN 0.271 nan 8.240 nan 0.000 0.493 194 V N 0.498 120.255 119.914 -0.261 0.000 2.453 194 V HA -0.172 3.946 4.120 -0.004 0.000 0.252 194 V C 1.957 177.808 176.094 -0.405 0.000 1.068 194 V CA 1.613 63.666 62.300 -0.411 0.000 1.070 194 V CB -0.912 30.514 31.823 -0.661 0.000 0.664 194 V HN 0.604 nan 8.190 nan 0.000 0.461 195 Y N -1.210 119.113 120.300 0.037 0.000 2.457 195 Y HA 0.168 4.715 4.550 -0.004 0.000 0.263 195 Y C 2.430 178.478 175.900 0.246 0.000 1.164 195 Y CA 0.451 58.684 58.100 0.222 0.000 1.274 195 Y CB -0.278 38.434 38.460 0.420 0.000 1.097 195 Y HN 0.155 nan 8.280 nan 0.000 0.523 196 S N 0.439 116.273 115.700 0.222 0.000 2.359 196 S HA -0.203 4.265 4.470 -0.004 0.000 0.224 196 S C 1.698 176.386 174.600 0.146 0.000 1.035 196 S CA 2.101 60.406 58.200 0.175 0.000 1.018 196 S CB -0.218 63.042 63.200 0.100 0.000 0.876 196 S HN 0.417 nan 8.310 nan 0.000 0.448 197 D N 0.244 120.727 120.400 0.138 0.000 2.117 197 D HA -0.066 4.572 4.640 -0.004 0.000 0.197 197 D C 1.531 177.858 176.300 0.045 0.000 0.987 197 D CA 0.972 55.052 54.000 0.134 0.000 0.829 197 D CB -0.530 40.384 40.800 0.189 0.000 0.961 197 D HN 0.501 nan 8.370 nan 0.000 0.460 198 F N 1.868 121.711 119.950 -0.179 0.000 2.075 198 F HA -0.164 4.360 4.527 -0.004 0.000 0.297 198 F C 1.735 177.432 175.800 -0.170 0.000 1.113 198 F CA 1.398 59.121 58.000 -0.462 0.000 1.218 198 F CB -0.318 38.554 39.000 -0.214 0.000 0.984 198 F HN -0.218 nan 8.300 nan 0.000 0.472 199 D N -0.404 119.886 120.400 -0.184 0.000 2.178 199 D HA -0.124 4.514 4.640 -0.004 0.000 0.201 199 D C 2.302 178.458 176.300 -0.240 0.000 0.980 199 D CA 1.758 55.607 54.000 -0.251 0.000 0.842 199 D CB -0.500 40.361 40.800 0.100 0.000 0.948 199 D HN 0.313 nan 8.370 nan 0.000 0.472 200 T N -0.047 114.454 114.554 -0.089 0.000 2.737 200 T HA -0.152 4.196 4.350 -0.004 0.000 0.265 200 T C 1.102 175.763 174.700 -0.065 0.000 1.038 200 T CA 0.630 62.706 62.100 -0.039 0.000 1.144 200 T CB -0.437 68.454 68.868 0.039 0.000 0.866 200 T HN 0.202 nan 8.240 nan 0.000 0.434 204 E N 1.087 121.193 120.200 -0.156 0.000 2.150 204 E HA 0.089 4.437 4.350 -0.004 0.000 0.193 204 E C 1.460 177.971 176.600 -0.149 0.000 0.985 204 E CA 1.005 57.337 56.400 -0.114 0.000 0.814 204 E CB 0.088 29.730 29.700 -0.096 0.000 0.752 204 E HN 0.432 nan 8.360 nan 0.000 0.466 205 L N -0.140 120.942 121.223 -0.234 0.000 2.749 205 L HA 0.159 4.497 4.340 -0.004 0.000 0.242 205 L C 0.558 177.171 176.870 -0.427 0.000 1.103 205 L CA -0.295 54.350 54.840 -0.324 0.000 0.906 205 L CB 0.625 42.413 42.059 -0.451 0.000 1.228 205 L HN -0.074 nan 8.230 nan 0.000 0.517 206 D N 2.739 123.012 120.400 -0.212 0.000 2.343 206 D HA 0.112 4.749 4.640 -0.004 0.000 0.255 206 D C -1.844 174.348 176.300 -0.181 0.000 1.187 206 D CA -1.543 52.397 54.000 -0.100 0.000 0.875 206 D CB 1.525 42.428 40.800 0.171 0.000 1.136 206 D HN -0.013 nan 8.370 nan 0.000 0.469 207 P HA 0.011 nan 4.420 nan 0.000 0.220 207 P C 0.645 177.872 177.300 -0.121 0.000 1.778 207 P CA -0.081 62.792 63.100 -0.377 0.000 0.912 207 P CB 0.385 31.497 31.700 -0.980 0.000 1.861 208 V N 0.607 120.541 119.914 0.033 0.000 2.949 208 V HA 0.013 4.131 4.120 -0.004 0.000 0.245 208 V C 2.413 178.660 176.094 0.255 0.000 1.086 208 V CA 0.954 63.356 62.300 0.172 0.000 1.097 208 V CB -0.345 31.622 31.823 0.240 0.000 0.762 208 V HN -0.005 nan 8.190 nan 0.000 0.470 209 R N 0.955 121.573 120.500 0.196 0.000 2.115 209 R HA -0.127 4.211 4.340 -0.004 0.000 0.239 209 R C 2.281 178.701 176.300 0.199 0.000 1.133 209 R CA 2.371 58.592 56.100 0.201 0.000 0.935 209 R CB -1.337 29.045 30.300 0.138 0.000 0.853 209 R HN 0.593 nan 8.270 nan 0.000 0.433 210 G N -0.852 108.044 108.800 0.161 0.000 2.421 210 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.216 210 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.216 210 G C 0.594 175.593 174.900 0.166 0.000 1.171 210 G CA 0.746 45.927 45.100 0.135 0.000 0.775 210 G HN 0.373 nan 8.290 nan 0.000 0.543 214 N N 1.882 120.553 118.700 -0.049 0.000 2.069 214 N HA -0.118 4.620 4.740 -0.004 0.000 0.191 214 N C 1.512 176.879 175.510 -0.238 0.000 1.031 214 N CA 1.741 54.713 53.050 -0.130 0.000 0.852 214 N CB 0.260 38.661 38.487 -0.144 0.000 1.018 214 N HN 0.059 nan 8.380 nan 0.000 0.423 215 K N -1.126 119.049 120.400 -0.375 0.000 2.116 215 K HA -0.021 4.297 4.320 -0.004 0.000 0.203 215 K C 0.826 176.948 176.600 -0.797 0.000 1.052 215 K CA 0.967 56.841 56.287 -0.688 0.000 0.952 215 K CB -0.014 31.880 32.500 -1.010 0.000 0.729 215 K HN 0.338 nan 8.250 nan 0.000 0.446 216 F N -0.461 119.427 119.950 -0.103 0.000 2.789 216 F HA 0.279 4.803 4.527 -0.004 0.000 0.320 216 F C 0.912 176.609 175.800 -0.170 0.000 1.079 216 F CA 0.160 58.083 58.000 -0.129 0.000 1.205 216 F CB 1.005 39.956 39.000 -0.083 0.000 1.046 216 F HN 0.095 nan 8.300 nan 0.000 0.586 217 G N 1.035 109.850 108.800 0.025 0.000 2.612 217 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.686 217 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.686 217 G C 0.138 175.051 174.900 0.021 0.000 1.274 217 G CA -0.119 44.973 45.100 -0.013 0.000 0.849 217 G HN 0.125 nan 8.290 nan 0.000 0.595 218 E N -0.039 120.168 120.200 0.012 0.000 2.028 218 E HA 0.057 4.405 4.350 -0.004 0.000 0.191 218 E C 2.588 179.221 176.600 0.054 0.000 0.988 218 E CA 2.877 59.301 56.400 0.040 0.000 0.799 218 E CB -0.902 28.814 29.700 0.026 0.000 0.755 218 E HN 1.181 nan 8.360 nan 0.000 0.447 219 G N 0.334 109.144 108.800 0.018 0.000 2.418 219 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.217 219 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.217 219 G C 1.755 176.690 174.900 0.058 0.000 1.158 219 G CA 0.811 45.929 45.100 0.029 0.000 0.771 219 G HN 0.202 nan 8.290 nan 0.000 0.545 220 R N 0.153 120.628 120.500 -0.042 0.000 2.081 220 R HA -0.032 4.305 4.340 -0.004 0.000 0.235 220 R C 2.957 179.425 176.300 0.280 0.000 1.131 220 R CA 1.361 57.399 56.100 -0.102 0.000 0.960 220 R CB -0.420 29.497 30.300 -0.637 0.000 0.856 220 R HN 0.421 nan 8.270 nan 0.000 0.436 221 S N 0.744 116.587 115.700 0.238 0.000 2.356 221 S HA -0.201 4.267 4.470 -0.004 0.000 0.223 221 S C 1.991 176.798 174.600 0.345 0.000 1.032 221 S CA 1.364 59.764 58.200 0.334 0.000 1.005 221 S CB -0.146 63.202 63.200 0.248 0.000 0.867 221 S HN 0.279 nan 8.310 nan 0.000 0.449 222 E N 1.142 121.490 120.200 0.246 0.000 2.058 222 E HA -0.131 4.217 4.350 -0.004 0.000 0.194 222 E C 2.166 178.916 176.600 0.249 0.000 0.997 222 E CA 1.466 57.990 56.400 0.207 0.000 0.801 222 E CB -0.621 29.169 29.700 0.150 0.000 0.746 222 E HN 0.579 nan 8.360 nan 0.000 0.450 223 A N 0.504 123.530 122.820 0.342 0.000 1.898 223 A HA -0.152 4.165 4.320 -0.004 0.000 0.216 223 A C 2.119 179.982 177.584 0.464 0.000 1.181 223 A CA 1.265 53.572 52.037 0.450 0.000 0.620 223 A CB -0.942 18.411 19.000 0.589 0.000 0.819 223 A HN 0.408 nan 8.150 nan 0.000 0.442 224 F N 0.906 121.095 119.950 0.398 0.000 2.095 224 F HA -0.184 4.341 4.527 -0.004 0.000 0.298 224 F C 2.234 177.996 175.800 -0.064 0.000 1.104 224 F CA 2.036 60.099 58.000 0.104 0.000 1.232 224 F CB -0.436 38.708 39.000 0.240 0.000 0.987 224 F HN 0.036 nan 8.300 nan 0.000 0.475 225 V N 0.722 120.640 119.914 0.008 0.000 2.270 225 V HA -0.284 3.834 4.120 -0.004 0.000 0.245 225 V C 2.141 178.151 176.094 -0.140 0.000 1.043 225 V CA 2.255 64.482 62.300 -0.121 0.000 1.014 225 V CB -0.718 31.168 31.823 0.105 0.000 0.645 225 V HN 0.377 nan 8.190 nan 0.000 0.447 226 N N -0.186 118.494 118.700 -0.034 0.000 2.395 226 N HA -0.058 4.680 4.740 -0.004 0.000 0.175 226 N C 1.100 176.555 175.510 -0.091 0.000 1.029 226 N CA 1.095 54.132 53.050 -0.022 0.000 0.897 226 N CB 0.046 38.562 38.487 0.049 0.000 0.991 226 N HN 0.487 nan 8.380 nan 0.000 0.441 227 D N -1.142 119.186 120.400 -0.120 0.000 2.417 227 D HA 0.078 4.716 4.640 -0.004 0.000 0.207 227 D C 0.953 176.949 176.300 -0.506 0.000 1.075 227 D CA -0.007 53.908 54.000 -0.140 0.000 0.851 227 D CB 0.348 41.257 40.800 0.181 0.000 0.976 227 D HN 0.133 nan 8.370 nan 0.000 0.505 228 F N 0.429 119.792 119.950 -0.978 0.000 2.522 228 F HA 0.246 4.771 4.527 -0.004 0.000 0.275 228 F C 1.731 176.918 175.800 -1.021 0.000 0.890 228 F CA 0.167 57.386 58.000 -1.301 0.000 1.157 228 F CB -0.207 37.658 39.000 -1.892 0.000 1.117 228 F HN -0.276 nan 8.300 nan 0.000 0.787 229 L N -0.522 120.002 121.223 -1.164 0.000 2.027 229 L HA -0.093 4.244 4.340 -0.004 0.000 0.206 229 L C 0.164 176.192 176.870 -1.403 0.000 1.074 229 L CA 1.274 55.212 54.840 -1.503 0.000 0.745 229 L CB -0.349 40.651 42.059 -1.765 0.000 0.898 229 L HN 0.080 nan 8.230 nan 0.000 0.433 230 F N -1.232 118.419 119.950 -0.498 0.000 2.564 230 F HA 0.173 4.698 4.527 -0.003 0.000 0.329 230 F C 1.124 176.721 175.800 -0.338 0.000 1.458 230 F CA -0.758 57.017 58.000 -0.374 0.000 1.117 230 F CB 0.041 38.865 39.000 -0.293 0.000 1.383 230 F HN -0.125 nan 8.300 nan 0.000 0.571 231 S N -1.861 113.603 115.700 -0.393 0.000 2.575 231 S HA 0.012 4.480 4.470 -0.004 0.000 0.215 231 S C 0.916 175.416 174.600 -0.166 0.000 0.966 231 S CA 0.292 58.295 58.200 -0.328 0.000 0.911 231 S CB -0.412 62.507 63.200 -0.470 0.000 0.780 231 S HN 0.349 nan 8.310 nan 0.000 0.514 232 Y N 2.224 122.474 120.300 -0.084 0.000 2.466 232 Y HA 0.434 4.981 4.550 -0.004 0.000 0.272 232 Y C 1.159 177.079 175.900 0.032 0.000 1.169 232 Y CA -1.465 56.622 58.100 -0.022 0.000 1.285 232 Y CB -0.515 37.957 38.460 0.020 0.000 1.078 232 Y HN 0.217 nan 8.280 nan 0.000 0.523 233 K N 0.000 120.493 120.400 0.155 0.000 2.780 233 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 233 K CA 0.000 56.350 56.287 0.105 0.000 0.838 233 K CB 0.000 32.537 32.500 0.062 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543