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 2r3x_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNAR GLMESTRWLL AAAGVEFEEK FIKSAEDLDK LRNDGYLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYIEGIADLG DATA SEQUENCE EMILLLPVCP PEEKDAKLAL IKEKIKNRYF PAFEKVLKSH GQDYLVGNKL DATA SEQUENCE SRADIHLVEL LYYVEELDSS LISSFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPMDEKSL EEARKIFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.662 176.600 0.103 0.000 0.988 4 K CA 0.000 56.338 56.287 0.085 0.000 0.838 4 K CB 0.000 32.538 32.500 0.064 0.000 1.064 5 P HA 0.005 nan 4.420 nan 0.000 0.266 5 P C -1.185 176.185 177.300 0.116 0.000 1.195 5 P CA 0.020 63.194 63.100 0.124 0.000 0.768 5 P CB 0.506 32.285 31.700 0.132 0.000 0.838 6 K N 3.338 123.783 120.400 0.076 0.000 2.358 6 K HA 0.388 4.723 4.320 0.026 0.000 0.260 6 K C -0.990 175.593 176.600 -0.029 0.000 0.956 6 K CA -0.555 55.740 56.287 0.013 0.000 0.834 6 K CB 0.657 33.162 32.500 0.008 0.000 1.102 6 K HN 0.428 nan 8.250 nan 0.000 0.431 7 L N 5.532 126.693 121.223 -0.104 0.000 2.265 7 L HA 0.338 4.694 4.340 0.026 0.000 0.289 7 L C -0.126 176.668 176.870 -0.127 0.000 1.033 7 L CA -0.786 54.016 54.840 -0.062 0.000 0.814 7 L CB 0.904 42.920 42.059 -0.072 0.000 1.203 7 L HN 0.520 nan 8.230 nan 0.000 0.423 8 H N 4.230 123.387 119.070 0.145 0.000 2.597 8 H HA 0.420 4.991 4.556 0.025 0.000 0.303 8 H C -1.206 174.358 175.328 0.394 0.000 1.057 8 H CA -0.164 56.013 56.048 0.215 0.000 1.261 8 H CB 1.548 31.431 29.762 0.202 0.000 1.397 8 H HN 0.484 nan 8.280 nan 0.000 0.461 9 Y N 2.727 123.212 120.300 0.307 0.000 2.788 9 Y HA 0.183 4.750 4.550 0.028 0.000 0.335 9 Y C -1.214 175.011 175.900 0.542 0.000 1.287 9 Y CA -1.760 56.599 58.100 0.430 0.000 1.068 9 Y CB 1.165 39.840 38.460 0.357 0.000 1.340 9 Y HN 0.425 nan 8.280 nan 0.000 0.449 10 F N 0.860 120.707 119.950 -0.170 0.000 2.375 10 F HA 0.483 5.025 4.527 0.026 0.000 0.317 10 F C 0.280 176.180 175.800 0.168 0.000 1.124 10 F CA -0.974 57.026 58.000 -0.001 0.000 1.050 10 F CB 0.581 39.503 39.000 -0.130 0.000 1.314 10 F HN 0.423 nan 8.300 nan 0.000 0.511 11 N N 1.871 120.477 118.700 -0.156 0.000 2.739 11 N HA 0.451 5.206 4.740 0.026 0.000 0.266 11 N C -1.221 173.968 175.510 -0.535 0.000 1.168 11 N CA 0.300 53.067 53.050 -0.473 0.000 1.055 11 N CB -0.173 37.837 38.487 -0.796 0.000 1.393 11 N HN 0.918 nan 8.380 nan 0.000 0.514 12 A N 2.251 124.757 122.820 -0.524 0.000 2.544 12 A HA 0.388 4.723 4.320 0.026 0.000 0.291 12 A C 0.680 178.194 177.584 -0.116 0.000 1.055 12 A CA -0.652 51.100 52.037 -0.476 0.000 0.651 12 A CB 0.879 19.282 19.000 -0.995 0.000 1.296 12 A HN 0.426 nan 8.150 nan 0.000 0.431 13 R N 0.312 120.797 120.500 -0.026 0.000 2.082 13 R HA 0.194 4.549 4.340 0.026 0.000 0.228 13 R C 1.783 178.170 176.300 0.145 0.000 1.140 13 R CA 2.010 58.158 56.100 0.080 0.000 0.920 13 R CB -0.653 29.660 30.300 0.021 0.000 0.828 13 R HN 1.821 nan 8.270 nan 0.000 0.430 14 G N 0.771 109.682 108.800 0.185 0.000 2.627 14 G HA2 -0.353 3.622 3.960 0.026 0.000 0.312 14 G HA3 -0.353 3.622 3.960 0.026 0.000 0.312 14 G C 0.618 175.575 174.900 0.096 0.000 1.299 14 G CA 0.546 45.838 45.100 0.321 0.000 0.989 14 G HN 0.322 nan 8.290 nan 0.000 0.547 15 L N -0.268 120.964 121.223 0.014 0.000 2.599 15 L HA 0.214 4.569 4.340 0.026 0.000 0.230 15 L C 2.619 179.285 176.870 -0.340 0.000 1.141 15 L CA 1.190 55.931 54.840 -0.164 0.000 0.877 15 L CB -0.202 41.791 42.059 -0.110 0.000 1.009 15 L HN 0.530 nan 8.230 nan 0.000 0.447 16 M N -0.395 118.869 119.600 -0.560 0.000 2.492 16 M HA -0.004 4.491 4.480 0.026 0.000 0.255 16 M C 1.798 178.024 176.300 -0.123 0.000 1.139 16 M CA 1.051 56.092 55.300 -0.430 0.000 1.096 16 M CB 0.180 32.396 32.600 -0.640 0.000 1.360 16 M HN -0.025 nan 8.290 nan 0.000 0.480 17 E N -0.224 119.976 120.200 -0.001 0.000 2.106 17 E HA -0.143 4.222 4.350 0.026 0.000 0.192 17 E C 1.854 178.613 176.600 0.266 0.000 0.984 17 E CA 1.783 58.309 56.400 0.211 0.000 0.806 17 E CB -0.143 29.738 29.700 0.301 0.000 0.750 17 E HN 0.613 nan 8.360 nan 0.000 0.458 18 S N -1.432 114.338 115.700 0.117 0.000 2.423 18 S HA -0.123 4.362 4.470 0.026 0.000 0.231 18 S C 2.022 176.675 174.600 0.089 0.000 1.014 18 S CA 1.400 59.652 58.200 0.087 0.000 0.965 18 S CB -0.592 62.558 63.200 -0.083 0.000 0.785 18 S HN 0.220 nan 8.310 nan 0.000 0.495 19 T N 2.329 116.878 114.554 -0.009 0.000 2.770 19 T HA 0.039 4.405 4.350 0.026 0.000 0.263 19 T C 1.984 176.576 174.700 -0.179 0.000 1.039 19 T CA 1.158 63.208 62.100 -0.083 0.000 1.142 19 T CB -0.233 68.553 68.868 -0.137 0.000 0.868 19 T HN 0.453 nan 8.240 nan 0.000 0.435 20 R N -0.094 120.304 120.500 -0.170 0.000 2.094 20 R HA -0.155 4.200 4.340 0.026 0.000 0.239 20 R C 2.290 178.376 176.300 -0.356 0.000 1.137 20 R CA 1.858 57.818 56.100 -0.233 0.000 0.943 20 R CB -0.474 29.933 30.300 0.178 0.000 0.850 20 R HN 0.413 nan 8.270 nan 0.000 0.433 21 W N 0.731 121.785 121.300 -0.410 0.000 2.335 21 W HA -0.190 4.481 4.660 0.018 0.000 0.311 21 W C 2.158 178.415 176.519 -0.436 0.000 1.213 21 W CA 0.892 57.879 57.345 -0.598 0.000 1.274 21 W CB -0.669 28.690 29.460 -0.167 0.000 1.148 21 W HN 0.091 nan 8.180 nan 0.000 0.498 22 L N -0.200 121.018 121.223 -0.008 0.000 2.056 22 L HA -0.129 4.226 4.340 0.026 0.000 0.207 22 L C 2.163 178.953 176.870 -0.133 0.000 1.078 22 L CA 1.808 56.619 54.840 -0.048 0.000 0.749 22 L CB -1.124 40.950 42.059 0.025 0.000 0.901 22 L HN -0.024 nan 8.230 nan 0.000 0.433 23 L N -0.906 120.215 121.223 -0.170 0.000 2.017 23 L HA -0.204 4.152 4.340 0.026 0.000 0.208 23 L C 2.673 179.461 176.870 -0.137 0.000 1.073 23 L CA 1.306 56.047 54.840 -0.167 0.000 0.745 23 L CB -0.934 41.028 42.059 -0.162 0.000 0.894 23 L HN 0.356 nan 8.230 nan 0.000 0.432 24 A N 0.059 122.777 122.820 -0.170 0.000 1.883 24 A HA -0.254 4.081 4.320 0.026 0.000 0.217 24 A C 2.512 179.964 177.584 -0.220 0.000 1.186 24 A CA 2.036 53.931 52.037 -0.237 0.000 0.624 24 A CB -0.912 17.668 19.000 -0.700 0.000 0.822 24 A HN 0.430 nan 8.150 nan 0.000 0.444 25 A N -0.395 122.282 122.820 -0.239 0.000 1.978 25 A HA 0.159 4.494 4.320 0.026 0.000 0.220 25 A C 2.320 179.837 177.584 -0.112 0.000 1.170 25 A CA 1.973 53.933 52.037 -0.128 0.000 0.636 25 A CB -0.847 18.112 19.000 -0.068 0.000 0.810 25 A HN 1.192 nan 8.150 nan 0.000 0.448 26 A N -1.694 121.031 122.820 -0.158 0.000 2.235 26 A HA 0.387 4.723 4.320 0.026 0.000 0.208 26 A C 1.816 179.279 177.584 -0.201 0.000 1.172 26 A CA 1.222 53.144 52.037 -0.192 0.000 0.786 26 A CB -1.077 17.718 19.000 -0.343 0.000 0.804 26 A HN 1.927 nan 8.150 nan 0.000 0.479 27 G N -1.470 107.236 108.800 -0.156 0.000 2.160 27 G HA2 -0.194 3.781 3.960 0.026 0.000 0.251 27 G HA3 -0.194 3.781 3.960 0.026 0.000 0.251 27 G C 0.069 174.886 174.900 -0.139 0.000 1.008 27 G CA 0.231 45.260 45.100 -0.118 0.000 0.724 27 G HN 0.844 nan 8.290 nan 0.000 0.514 28 V N 0.697 120.497 119.914 -0.189 0.000 2.364 28 V HA 0.348 4.483 4.120 0.026 0.000 0.272 28 V C 0.689 176.780 176.094 -0.005 0.000 1.036 28 V CA -0.659 61.548 62.300 -0.154 0.000 0.880 28 V CB 1.395 33.015 31.823 -0.337 0.000 0.991 28 V HN 0.425 nan 8.190 nan 0.000 0.460 29 E N 4.904 125.085 120.200 -0.033 0.000 2.366 29 E HA 0.386 4.752 4.350 0.026 0.000 0.266 29 E C -0.620 175.986 176.600 0.010 0.000 1.015 29 E CA 0.131 56.477 56.400 -0.091 0.000 0.906 29 E CB 0.534 30.183 29.700 -0.084 0.000 0.979 29 E HN 0.616 nan 8.360 nan 0.000 0.443 30 F N -0.155 119.775 119.950 -0.033 0.000 2.654 30 F HA 0.616 5.154 4.527 0.018 0.000 0.334 30 F C -0.268 175.509 175.800 -0.037 0.000 1.078 30 F CA -1.287 56.696 58.000 -0.029 0.000 0.986 30 F CB 1.141 40.124 39.000 -0.028 0.000 1.362 30 F HN 0.151 nan 8.300 nan 0.000 0.498 31 E N 0.138 120.466 120.200 0.215 0.000 2.227 31 E HA 0.394 4.759 4.350 0.026 0.000 0.268 31 E C -1.449 175.190 176.600 0.066 0.000 0.907 31 E CA -1.016 55.420 56.400 0.061 0.000 0.786 31 E CB 2.485 32.181 29.700 -0.006 0.000 1.191 31 E HN 0.616 nan 8.360 nan 0.000 0.411 32 E N 1.710 121.836 120.200 -0.124 0.000 2.199 32 E HA 0.265 4.631 4.350 0.026 0.000 0.269 32 E C -0.819 175.425 176.600 -0.594 0.000 0.899 32 E CA -0.688 55.474 56.400 -0.396 0.000 0.772 32 E CB 2.181 31.500 29.700 -0.636 0.000 1.155 32 E HN 0.103 nan 8.360 nan 0.000 0.408 33 K N 3.764 123.852 120.400 -0.519 0.000 2.347 33 K HA 0.233 4.569 4.320 0.026 0.000 0.262 33 K C -1.199 175.275 176.600 -0.209 0.000 1.052 33 K CA -0.550 55.523 56.287 -0.357 0.000 0.946 33 K CB 0.296 32.639 32.500 -0.261 0.000 1.220 33 K HN 0.308 nan 8.250 nan 0.000 0.450 34 F N 4.871 124.863 119.950 0.070 0.000 2.471 34 F HA 0.210 4.752 4.527 0.025 0.000 0.365 34 F C 0.774 176.630 175.800 0.092 0.000 1.095 34 F CA -0.521 57.538 58.000 0.099 0.000 1.174 34 F CB 0.144 39.191 39.000 0.079 0.000 1.105 34 F HN 0.282 nan 8.300 nan 0.000 0.535 35 I N 5.308 126.057 120.570 0.298 0.000 2.598 35 I HA 0.009 4.194 4.170 0.026 0.000 0.284 35 I C 1.156 177.348 176.117 0.126 0.000 1.140 35 I CA 0.293 61.690 61.300 0.161 0.000 1.420 35 I CB 0.601 38.663 38.000 0.103 0.000 1.387 35 I HN 0.622 nan 8.210 nan 0.000 0.553 36 K N 3.833 124.265 120.400 0.053 0.000 2.399 36 K HA 0.171 4.507 4.320 0.026 0.000 0.196 36 K C 0.297 176.865 176.600 -0.053 0.000 1.103 36 K CA 0.263 56.564 56.287 0.023 0.000 0.986 36 K CB 0.738 33.261 32.500 0.039 0.000 0.952 36 K HN 0.752 nan 8.250 nan 0.000 0.541 37 S N -1.188 114.459 115.700 -0.088 0.000 2.661 37 S HA 0.590 5.075 4.470 0.026 0.000 0.285 37 S C 0.876 175.371 174.600 -0.174 0.000 1.138 37 S CA -0.359 57.767 58.200 -0.123 0.000 0.855 37 S CB 1.882 65.036 63.200 -0.077 0.000 1.136 37 S HN 0.003 nan 8.310 nan 0.000 0.484 38 A N 1.095 123.810 122.820 -0.175 0.000 1.917 38 A HA -0.163 4.172 4.320 0.026 0.000 0.219 38 A C 2.049 179.568 177.584 -0.109 0.000 1.182 38 A CA 2.071 54.010 52.037 -0.163 0.000 0.633 38 A CB -1.410 17.515 19.000 -0.124 0.000 0.819 38 A HN 1.056 nan 8.150 nan 0.000 0.448 39 E N -0.395 119.755 120.200 -0.082 0.000 2.110 39 E HA -0.242 4.124 4.350 0.026 0.000 0.193 39 E C 1.125 177.691 176.600 -0.057 0.000 0.988 39 E CA 1.371 57.736 56.400 -0.060 0.000 0.804 39 E CB -0.405 29.267 29.700 -0.047 0.000 0.745 39 E HN 0.480 nan 8.360 nan 0.000 0.458 40 D N 0.775 121.140 120.400 -0.058 0.000 2.117 40 D HA -0.144 4.511 4.640 0.026 0.000 0.197 40 D C 1.971 178.246 176.300 -0.042 0.000 0.987 40 D CA 0.884 54.860 54.000 -0.039 0.000 0.829 40 D CB -0.279 40.511 40.800 -0.017 0.000 0.961 40 D HN 0.204 nan 8.370 nan 0.000 0.460 41 L N 1.248 122.430 121.223 -0.069 0.000 2.017 41 L HA -0.143 4.213 4.340 0.026 0.000 0.208 41 L C 1.368 178.220 176.870 -0.029 0.000 1.073 41 L CA 1.863 56.675 54.840 -0.047 0.000 0.745 41 L CB -0.588 41.407 42.059 -0.108 0.000 0.894 41 L HN -0.168 nan 8.230 nan 0.000 0.432 42 D N -0.444 119.930 120.400 -0.043 0.000 2.178 42 D HA -0.209 4.446 4.640 0.026 0.000 0.201 42 D C 2.130 178.402 176.300 -0.047 0.000 0.980 42 D CA 1.178 55.159 54.000 -0.033 0.000 0.842 42 D CB -0.016 40.764 40.800 -0.033 0.000 0.948 42 D HN 0.423 nan 8.370 nan 0.000 0.472 43 K N 0.576 120.937 120.400 -0.064 0.000 2.026 43 K HA -0.090 4.246 4.320 0.026 0.000 0.208 43 K C 2.235 178.740 176.600 -0.159 0.000 1.048 43 K CA 0.648 56.876 56.287 -0.098 0.000 0.929 43 K CB -0.158 32.284 32.500 -0.098 0.000 0.713 43 K HN 0.069 nan 8.250 nan 0.000 0.439 44 L N 0.685 121.815 121.223 -0.155 0.000 2.013 44 L HA -0.258 4.098 4.340 0.026 0.000 0.212 44 L C 2.734 179.551 176.870 -0.088 0.000 1.073 44 L CA 1.711 56.435 54.840 -0.192 0.000 0.753 44 L CB -0.482 41.538 42.059 -0.064 0.000 0.890 44 L HN 0.219 nan 8.230 nan 0.000 0.432 45 R N -0.236 120.248 120.500 -0.027 0.000 2.080 45 R HA -0.159 4.197 4.340 0.026 0.000 0.236 45 R C 2.196 178.493 176.300 -0.005 0.000 1.137 45 R CA 1.739 57.844 56.100 0.008 0.000 0.943 45 R CB -0.487 29.825 30.300 0.020 0.000 0.846 45 R HN 0.391 nan 8.270 nan 0.000 0.431 46 N N 0.811 119.493 118.700 -0.030 0.000 2.104 46 N HA -0.156 4.600 4.740 0.026 0.000 0.190 46 N C 0.999 176.493 175.510 -0.026 0.000 1.024 46 N CA 1.426 54.459 53.050 -0.029 0.000 0.853 46 N CB -0.394 38.069 38.487 -0.040 0.000 1.008 46 N HN 0.190 nan 8.380 nan 0.000 0.424 47 D N -0.702 119.657 120.400 -0.069 0.000 2.371 47 D HA 0.108 4.764 4.640 0.026 0.000 0.221 47 D C 1.166 177.554 176.300 0.148 0.000 0.986 47 D CA 0.729 54.701 54.000 -0.046 0.000 0.899 47 D CB -0.275 40.322 40.800 -0.339 0.000 0.902 47 D HN 0.401 nan 8.370 nan 0.000 0.530 48 G N -0.092 108.783 108.800 0.124 0.000 2.141 48 G HA2 -0.355 3.620 3.960 0.026 0.000 0.242 48 G HA3 -0.355 3.620 3.960 0.026 0.000 0.242 48 G C 0.717 175.724 174.900 0.179 0.000 0.982 48 G CA 0.057 45.231 45.100 0.123 0.000 0.662 48 G HN 0.281 nan 8.290 nan 0.000 0.527 49 Y N -0.093 120.168 120.300 -0.066 0.000 2.516 49 Y HA 0.367 4.933 4.550 0.026 0.000 0.291 49 Y C 1.708 177.558 175.900 -0.084 0.000 1.131 49 Y CA 0.478 58.522 58.100 -0.093 0.000 1.281 49 Y CB 0.289 38.665 38.460 -0.140 0.000 1.013 49 Y HN 0.322 nan 8.280 nan 0.000 0.554 50 L N -0.131 121.146 121.223 0.089 0.000 2.345 50 L HA 0.245 4.601 4.340 0.026 0.000 0.274 50 L C 1.186 178.039 176.870 -0.028 0.000 0.999 50 L CA -0.236 54.634 54.840 0.049 0.000 0.849 50 L CB 1.498 43.613 42.059 0.094 0.000 1.220 50 L HN 0.056 nan 8.230 nan 0.000 0.422 51 M N 2.311 121.834 119.600 -0.129 0.000 2.108 51 M HA -0.147 4.348 4.480 0.026 0.000 0.261 51 M C 0.492 176.502 176.300 -0.483 0.000 1.066 51 M CA 2.394 57.470 55.300 -0.375 0.000 1.107 51 M CB 0.149 32.390 32.600 -0.598 0.000 1.356 51 M HN 0.502 nan 8.290 nan 0.000 0.406 52 F N 0.279 120.248 119.950 0.032 0.000 2.668 52 F HA 0.238 4.779 4.527 0.024 0.000 0.301 52 F C 0.407 176.233 175.800 0.044 0.000 1.106 52 F CA -0.448 57.572 58.000 0.032 0.000 1.289 52 F CB 0.264 39.279 39.000 0.025 0.000 1.006 52 F HN 0.190 nan 8.300 nan 0.000 0.535 53 Q N -0.441 119.452 119.800 0.155 0.000 2.489 53 Q HA -0.240 4.115 4.340 0.026 0.000 0.259 53 Q C -0.413 175.688 176.000 0.168 0.000 0.934 53 Q CA 0.768 56.651 55.803 0.133 0.000 1.131 53 Q CB -2.265 26.539 28.738 0.111 0.000 1.472 53 Q HN 0.558 nan 8.270 nan 0.000 0.560 54 Q N -0.428 119.491 119.800 0.198 0.000 2.413 54 Q HA 0.747 5.102 4.340 0.026 0.000 0.276 54 Q C 0.033 176.175 176.000 0.237 0.000 1.099 54 Q CA -0.609 55.322 55.803 0.213 0.000 0.814 54 Q CB 2.714 31.556 28.738 0.172 0.000 1.379 54 Q HN 0.139 nan 8.270 nan 0.000 0.436 55 V N -1.854 118.245 119.914 0.308 0.000 3.093 55 V HA 0.665 4.801 4.120 0.026 0.000 0.320 55 V C -2.528 173.765 176.094 0.333 0.000 1.093 55 V CA -2.588 59.930 62.300 0.364 0.000 1.016 55 V CB 0.621 32.761 31.823 0.528 0.000 1.096 55 V HN 0.593 nan 8.190 nan 0.000 0.452 56 P HA 0.223 nan 4.420 nan 0.000 0.266 56 P C -0.638 176.775 177.300 0.189 0.000 1.195 56 P CA 0.184 63.404 63.100 0.199 0.000 0.768 56 P CB 0.196 31.870 31.700 -0.044 0.000 0.838 57 M N 3.489 123.226 119.600 0.229 0.000 2.327 57 M HA 0.366 4.862 4.480 0.026 0.000 0.298 57 M C -1.953 174.476 176.300 0.214 0.000 1.065 57 M CA -0.856 54.549 55.300 0.176 0.000 0.916 57 M CB 2.152 34.837 32.600 0.141 0.000 1.630 57 M HN -0.013 nan 8.290 nan 0.000 0.442 58 V N 4.567 124.554 119.914 0.123 0.000 2.487 58 V HA 0.403 4.539 4.120 0.026 0.000 0.298 58 V C -0.423 175.715 176.094 0.074 0.000 1.028 58 V CA -0.705 61.663 62.300 0.113 0.000 0.860 58 V CB 2.010 33.851 31.823 0.029 0.000 0.991 58 V HN 0.786 nan 8.190 nan 0.000 0.427 59 E N 5.126 125.402 120.200 0.126 0.000 2.130 59 E HA 0.606 4.972 4.350 0.026 0.000 0.284 59 E C -0.759 175.862 176.600 0.036 0.000 1.018 59 E CA -0.128 56.302 56.400 0.050 0.000 0.817 59 E CB 2.015 31.770 29.700 0.091 0.000 1.078 59 E HN 0.558 nan 8.360 nan 0.000 0.396 60 I N 2.371 122.931 120.570 -0.017 0.000 2.692 60 I HA 0.110 4.295 4.170 0.026 0.000 0.293 60 I C -1.164 174.938 176.117 -0.026 0.000 1.200 60 I CA -0.502 60.804 61.300 0.010 0.000 1.036 60 I CB 1.655 39.676 38.000 0.035 0.000 1.258 60 I HN 0.390 nan 8.210 nan 0.000 0.421 61 D N 5.625 126.055 120.400 0.049 0.000 2.701 61 D HA -0.190 4.466 4.640 0.026 0.000 0.235 61 D C 0.915 177.214 176.300 -0.001 0.000 1.155 61 D CA 1.784 55.817 54.000 0.054 0.000 0.649 61 D CB -1.224 39.658 40.800 0.136 0.000 1.050 61 D HN 1.229 nan 8.370 nan 0.000 0.425 62 G N -1.192 107.599 108.800 -0.015 0.000 2.153 62 G HA2 -0.265 3.710 3.960 0.026 0.000 0.252 62 G HA3 -0.265 3.710 3.960 0.026 0.000 0.252 62 G C 0.222 175.081 174.900 -0.069 0.000 0.994 62 G CA 1.131 46.211 45.100 -0.034 0.000 0.698 62 G HN 0.622 nan 8.290 nan 0.000 0.521 63 M N -2.433 117.109 119.600 -0.098 0.000 2.631 63 M HA 0.823 5.318 4.480 0.026 0.000 0.288 63 M C -0.670 175.542 176.300 -0.147 0.000 1.260 63 M CA -1.114 54.109 55.300 -0.129 0.000 0.842 63 M CB 1.468 33.987 32.600 -0.135 0.000 1.743 63 M HN -0.105 nan 8.290 nan 0.000 0.461 64 K N 1.574 121.878 120.400 -0.159 0.000 2.389 64 K HA 0.592 4.928 4.320 0.026 0.000 0.261 64 K C -1.554 174.979 176.600 -0.113 0.000 1.014 64 K CA -0.302 55.893 56.287 -0.153 0.000 0.920 64 K CB 1.167 33.525 32.500 -0.236 0.000 1.149 64 K HN 0.652 nan 8.250 nan 0.000 0.444 65 L N 4.778 125.949 121.223 -0.087 0.000 2.265 65 L HA 0.333 4.688 4.340 0.026 0.000 0.289 65 L C 0.105 176.975 176.870 0.001 0.000 1.033 65 L CA -0.902 53.898 54.840 -0.065 0.000 0.814 65 L CB 1.376 43.367 42.059 -0.114 0.000 1.203 65 L HN 0.383 nan 8.230 nan 0.000 0.423 66 V N 1.890 121.826 119.914 0.036 0.000 3.211 66 V HA 0.598 4.733 4.120 0.026 0.000 0.319 66 V C -0.701 175.463 176.094 0.116 0.000 1.096 66 V CA -0.598 61.761 62.300 0.099 0.000 1.029 66 V CB 1.656 33.571 31.823 0.153 0.000 1.137 66 V HN 0.846 nan 8.190 nan 0.000 0.453 67 Q N 0.356 120.227 119.800 0.117 0.000 2.344 67 Q HA -0.128 4.227 4.340 0.026 0.000 0.269 67 Q C 0.860 176.879 176.000 0.031 0.000 1.142 67 Q CA 0.827 56.673 55.803 0.073 0.000 0.604 67 Q CB -1.690 27.101 28.738 0.089 0.000 0.724 67 Q HN 1.194 nan 8.270 nan 0.000 0.319 68 T N 1.873 116.426 114.554 -0.002 0.000 2.620 68 T HA -0.270 4.096 4.350 0.026 0.000 0.267 68 T C 1.711 176.396 174.700 -0.025 0.000 1.044 68 T CA 2.113 64.193 62.100 -0.034 0.000 1.161 68 T CB -0.002 68.827 68.868 -0.066 0.000 0.862 68 T HN 0.451 nan 8.240 nan 0.000 0.438 69 R N 0.615 121.105 120.500 -0.017 0.000 2.115 69 R HA 0.091 4.447 4.340 0.026 0.000 0.230 69 R C 2.836 179.160 176.300 0.039 0.000 1.111 69 R CA 1.069 57.167 56.100 -0.002 0.000 0.976 69 R CB -0.438 29.863 30.300 0.002 0.000 0.870 69 R HN 0.402 nan 8.270 nan 0.000 0.445 70 A N 1.271 124.122 122.820 0.051 0.000 1.877 70 A HA -0.167 4.168 4.320 0.026 0.000 0.216 70 A C 2.117 179.756 177.584 0.092 0.000 1.186 70 A CA 1.297 53.381 52.037 0.079 0.000 0.620 70 A CB -0.496 18.547 19.000 0.071 0.000 0.822 70 A HN 0.171 nan 8.150 nan 0.000 0.443 71 I N -0.385 120.219 120.570 0.057 0.000 2.127 71 I HA -0.292 3.893 4.170 0.026 0.000 0.241 71 I C 2.482 178.659 176.117 0.099 0.000 1.075 71 I CA 1.385 62.721 61.300 0.059 0.000 1.334 71 I CB -0.393 37.616 38.000 0.016 0.000 1.040 71 I HN 0.295 nan 8.210 nan 0.000 0.405 72 L N 0.312 121.563 121.223 0.048 0.000 2.017 72 L HA -0.231 4.124 4.340 0.026 0.000 0.208 72 L C 2.369 179.259 176.870 0.033 0.000 1.073 72 L CA 1.329 56.188 54.840 0.031 0.000 0.745 72 L CB -0.771 41.271 42.059 -0.029 0.000 0.894 72 L HN 0.313 nan 8.230 nan 0.000 0.432 73 N N -0.613 118.124 118.700 0.062 0.000 2.104 73 N HA -0.256 4.500 4.740 0.026 0.000 0.190 73 N C 1.693 177.317 175.510 0.190 0.000 1.024 73 N CA 1.397 54.523 53.050 0.126 0.000 0.853 73 N CB -0.533 38.097 38.487 0.239 0.000 1.008 73 N HN 0.333 nan 8.380 nan 0.000 0.424 74 Y N 1.343 121.690 120.300 0.078 0.000 2.114 74 Y HA -0.087 4.486 4.550 0.038 0.000 0.284 74 Y C 2.190 178.126 175.900 0.060 0.000 1.143 74 Y CA 1.429 59.567 58.100 0.064 0.000 1.135 74 Y CB -0.373 38.113 38.460 0.043 0.000 0.980 74 Y HN -0.030 nan 8.280 nan 0.000 0.499 75 I N 0.077 120.780 120.570 0.222 0.000 2.226 75 I HA -0.352 3.833 4.170 0.026 0.000 0.245 75 I C 2.678 178.877 176.117 0.136 0.000 1.100 75 I CA 1.277 62.706 61.300 0.215 0.000 1.374 75 I CB -0.782 37.358 38.000 0.233 0.000 1.057 75 I HN 0.349 nan 8.210 nan 0.000 0.413 76 A N -0.006 122.840 122.820 0.043 0.000 1.883 76 A HA -0.215 4.120 4.320 0.026 0.000 0.217 76 A C 2.497 180.117 177.584 0.060 0.000 1.186 76 A CA 2.333 54.359 52.037 -0.019 0.000 0.624 76 A CB -0.816 18.005 19.000 -0.298 0.000 0.822 76 A HN 0.382 nan 8.150 nan 0.000 0.444 77 S N -0.652 115.103 115.700 0.092 0.000 2.356 77 S HA -0.165 4.320 4.470 0.026 0.000 0.223 77 S C 2.035 176.544 174.600 -0.150 0.000 1.032 77 S CA 1.641 59.867 58.200 0.043 0.000 1.005 77 S CB -0.281 62.930 63.200 0.018 0.000 0.867 77 S HN 0.671 nan 8.310 nan 0.000 0.449 78 K N 0.164 120.354 120.400 -0.351 0.000 2.044 78 K HA -0.148 4.188 4.320 0.026 0.000 0.210 78 K C 0.571 176.836 176.600 -0.557 0.000 1.049 78 K CA 1.509 57.443 56.287 -0.589 0.000 0.927 78 K CB -0.186 31.765 32.500 -0.915 0.000 0.713 78 K HN 0.410 nan 8.250 nan 0.000 0.443 79 Y N 0.729 120.982 120.300 -0.078 0.000 2.683 79 Y HA 0.245 4.774 4.550 -0.035 0.000 0.297 79 Y C -0.488 175.386 175.900 -0.043 0.000 1.147 79 Y CA -0.334 57.735 58.100 -0.051 0.000 1.274 79 Y CB -0.463 37.972 38.460 -0.041 0.000 1.143 79 Y HN 0.200 nan 8.280 nan 0.000 0.527 80 N N 0.350 119.067 118.700 0.027 0.000 2.740 80 N HA -0.223 4.532 4.740 0.026 0.000 0.248 80 N C -0.296 175.234 175.510 0.033 0.000 1.062 80 N CA 0.434 53.497 53.050 0.021 0.000 0.704 80 N CB -1.294 37.194 38.487 0.000 0.000 0.968 80 N HN 0.419 nan 8.380 nan 0.000 0.547 81 L N -0.606 120.649 121.223 0.053 0.000 3.066 81 L HA 0.202 4.558 4.340 0.026 0.000 0.265 81 L C 0.157 177.066 176.870 0.066 0.000 1.232 81 L CA -0.096 54.756 54.840 0.020 0.000 1.031 81 L CB 0.214 42.263 42.059 -0.017 0.000 1.379 81 L HN 0.274 nan 8.230 nan 0.000 0.563 82 Y N 1.018 121.302 120.300 -0.026 0.000 2.716 82 Y HA 0.506 5.066 4.550 0.016 0.000 0.260 82 Y C 0.917 176.801 175.900 -0.026 0.000 1.141 82 Y CA -0.627 57.462 58.100 -0.019 0.000 1.168 82 Y CB 0.232 38.681 38.460 -0.018 0.000 1.189 82 Y HN 0.183 nan 8.280 nan 0.000 0.549 83 G N 1.434 110.315 108.800 0.135 0.000 2.795 83 G HA2 -0.292 3.684 3.960 0.026 0.000 0.664 83 G HA3 -0.292 3.684 3.960 0.026 0.000 0.664 83 G C 0.742 175.642 174.900 0.000 0.000 1.381 83 G CA -0.122 45.007 45.100 0.048 0.000 0.853 83 G HN 0.424 nan 8.290 nan 0.000 0.545 84 K N -0.302 120.088 120.400 -0.016 0.000 2.365 84 K HA 0.275 4.610 4.320 0.026 0.000 0.197 84 K C 0.572 177.146 176.600 -0.044 0.000 1.042 84 K CA 1.607 57.877 56.287 -0.028 0.000 0.987 84 K CB 0.118 32.604 32.500 -0.023 0.000 0.779 84 K HN 0.964 nan 8.250 nan 0.000 0.484 85 D N -0.732 119.633 120.400 -0.057 0.000 2.738 85 D HA -0.006 4.650 4.640 0.026 0.000 0.308 85 D C 0.694 176.939 176.300 -0.091 0.000 1.311 85 D CA -0.612 53.347 54.000 -0.067 0.000 0.799 85 D CB 0.132 40.904 40.800 -0.046 0.000 1.332 85 D HN 0.014 nan 8.370 nan 0.000 0.441 86 I N -1.522 118.995 120.570 -0.089 0.000 2.546 86 I HA -0.009 4.176 4.170 0.026 0.000 0.255 86 I C 1.491 177.557 176.117 -0.084 0.000 1.163 86 I CA 0.620 61.856 61.300 -0.106 0.000 1.457 86 I CB -0.128 37.815 38.000 -0.096 0.000 1.092 86 I HN 0.206 nan 8.210 nan 0.000 0.434 87 K N 1.260 121.625 120.400 -0.059 0.000 2.057 87 K HA -0.144 4.191 4.320 0.026 0.000 0.207 87 K C 2.042 178.611 176.600 -0.051 0.000 1.049 87 K CA 1.886 58.145 56.287 -0.046 0.000 0.931 87 K CB -0.154 32.329 32.500 -0.028 0.000 0.714 87 K HN 0.503 nan 8.250 nan 0.000 0.440 88 E N 0.439 120.611 120.200 -0.046 0.000 2.072 88 E HA -0.159 4.207 4.350 0.026 0.000 0.191 88 E C 2.119 178.691 176.600 -0.046 0.000 0.985 88 E CA 0.847 57.226 56.400 -0.035 0.000 0.801 88 E CB 0.030 29.721 29.700 -0.015 0.000 0.750 88 E HN 0.229 nan 8.360 nan 0.000 0.452 89 R N 0.478 120.927 120.500 -0.084 0.000 2.091 89 R HA -0.142 4.213 4.340 0.026 0.000 0.238 89 R C 2.407 178.670 176.300 -0.062 0.000 1.136 89 R CA 1.153 57.176 56.100 -0.127 0.000 0.959 89 R CB -0.350 29.737 30.300 -0.355 0.000 0.856 89 R HN 0.102 nan 8.270 nan 0.000 0.437 90 A N 1.383 124.155 122.820 -0.080 0.000 1.883 90 A HA -0.164 4.172 4.320 0.026 0.000 0.217 90 A C 2.206 179.718 177.584 -0.120 0.000 1.186 90 A CA 1.282 53.278 52.037 -0.069 0.000 0.624 90 A CB -0.608 18.357 19.000 -0.059 0.000 0.822 90 A HN 0.183 nan 8.150 nan 0.000 0.444 91 L N -0.773 120.334 121.223 -0.192 0.000 2.017 91 L HA -0.209 4.147 4.340 0.026 0.000 0.208 91 L C 2.553 179.017 176.870 -0.678 0.000 1.073 91 L CA 1.496 56.046 54.840 -0.483 0.000 0.745 91 L CB -0.652 41.172 42.059 -0.390 0.000 0.894 91 L HN 0.375 nan 8.230 nan 0.000 0.432 92 I N -0.100 120.313 120.570 -0.262 0.000 2.127 92 I HA -0.332 3.853 4.170 0.026 0.000 0.241 92 I C 2.235 178.384 176.117 0.054 0.000 1.075 92 I CA 1.424 62.703 61.300 -0.034 0.000 1.334 92 I CB -0.406 37.699 38.000 0.174 0.000 1.040 92 I HN 0.276 nan 8.210 nan 0.000 0.405 93 D N 0.281 120.735 120.400 0.090 0.000 2.117 93 D HA -0.215 4.441 4.640 0.026 0.000 0.197 93 D C 2.102 178.460 176.300 0.097 0.000 0.987 93 D CA 1.283 55.361 54.000 0.129 0.000 0.829 93 D CB -0.213 40.659 40.800 0.120 0.000 0.961 93 D HN 0.294 nan 8.370 nan 0.000 0.460 94 M N -0.286 119.332 119.600 0.030 0.000 2.065 94 M HA -0.263 4.232 4.480 0.026 0.000 0.259 94 M C 1.880 178.348 176.300 0.280 0.000 1.069 94 M CA 1.489 56.846 55.300 0.094 0.000 1.110 94 M CB -0.114 32.504 32.600 0.030 0.000 1.328 94 M HN -0.021 nan 8.290 nan 0.000 0.405 95 Y N 0.812 121.242 120.300 0.217 0.000 2.145 95 Y HA -0.195 4.368 4.550 0.023 0.000 0.286 95 Y C 2.363 178.477 175.900 0.357 0.000 1.145 95 Y CA 1.500 59.834 58.100 0.390 0.000 1.148 95 Y CB -1.619 37.110 38.460 0.448 0.000 0.981 95 Y HN 0.480 nan 8.280 nan 0.000 0.507 96 I N -2.435 118.351 120.570 0.360 0.000 2.676 96 I HA -0.058 4.127 4.170 0.026 0.000 0.259 96 I C 1.768 177.969 176.117 0.141 0.000 1.194 96 I CA 1.320 62.752 61.300 0.220 0.000 1.473 96 I CB -0.322 37.797 38.000 0.198 0.000 1.096 96 I HN -0.044 nan 8.210 nan 0.000 0.443 97 E N 2.038 122.335 120.200 0.162 0.000 2.152 97 E HA -0.058 4.307 4.350 0.026 0.000 0.192 97 E C 2.322 179.013 176.600 0.151 0.000 0.983 97 E CA 1.313 57.783 56.400 0.117 0.000 0.818 97 E CB -0.375 29.386 29.700 0.102 0.000 0.758 97 E HN 0.669 nan 8.360 nan 0.000 0.467 98 G N 1.402 110.360 108.800 0.263 0.000 2.421 98 G HA2 -0.216 3.759 3.960 0.026 0.000 0.216 98 G HA3 -0.216 3.759 3.960 0.026 0.000 0.216 98 G C 1.770 176.786 174.900 0.192 0.000 1.171 98 G CA 0.588 45.903 45.100 0.359 0.000 0.775 98 G HN 0.194 nan 8.290 nan 0.000 0.543 99 I N 1.469 122.166 120.570 0.211 0.000 2.208 99 I HA -0.209 3.976 4.170 0.026 0.000 0.245 99 I C 3.292 179.353 176.117 -0.094 0.000 1.097 99 I CA 1.072 62.365 61.300 -0.011 0.000 1.363 99 I CB -0.209 37.747 38.000 -0.074 0.000 1.051 99 I HN 0.247 nan 8.210 nan 0.000 0.413 100 A N 0.403 123.190 122.820 -0.056 0.000 1.902 100 A HA -0.236 4.099 4.320 0.026 0.000 0.217 100 A C 1.960 179.494 177.584 -0.082 0.000 1.181 100 A CA 2.036 54.025 52.037 -0.080 0.000 0.623 100 A CB -0.598 18.361 19.000 -0.068 0.000 0.818 100 A HN 0.335 nan 8.150 nan 0.000 0.443 101 D N -0.387 119.974 120.400 -0.064 0.000 2.092 101 D HA -0.152 4.503 4.640 0.026 0.000 0.193 101 D C 1.837 178.037 176.300 -0.165 0.000 0.994 101 D CA 1.373 55.336 54.000 -0.063 0.000 0.828 101 D CB -0.465 40.359 40.800 0.039 0.000 0.963 101 D HN 0.312 nan 8.370 nan 0.000 0.450 102 L N 0.912 121.904 121.223 -0.385 0.000 2.017 102 L HA -0.007 4.349 4.340 0.026 0.000 0.208 102 L C 2.248 179.003 176.870 -0.191 0.000 1.073 102 L CA 2.148 56.729 54.840 -0.432 0.000 0.745 102 L CB -1.132 40.491 42.059 -0.727 0.000 0.894 102 L HN 0.086 nan 8.230 nan 0.000 0.432 103 G N -1.174 107.543 108.800 -0.138 0.000 2.440 103 G HA2 -0.377 3.598 3.960 0.026 0.000 0.218 103 G HA3 -0.377 3.598 3.960 0.026 0.000 0.218 103 G C 1.505 176.372 174.900 -0.055 0.000 1.154 103 G CA 0.981 46.049 45.100 -0.053 0.000 0.767 103 G HN 0.514 nan 8.290 nan 0.000 0.552 104 E N -0.003 120.156 120.200 -0.069 0.000 2.077 104 E HA -0.081 4.285 4.350 0.026 0.000 0.193 104 E C 2.560 179.128 176.600 -0.052 0.000 0.989 104 E CA 1.069 57.434 56.400 -0.058 0.000 0.800 104 E CB -0.252 29.415 29.700 -0.055 0.000 0.746 104 E HN 0.497 nan 8.360 nan 0.000 0.452 105 M N -0.195 119.372 119.600 -0.055 0.000 2.086 105 M HA -0.126 4.369 4.480 0.026 0.000 0.261 105 M C 2.217 178.495 176.300 -0.038 0.000 1.067 105 M CA 1.432 56.707 55.300 -0.041 0.000 1.116 105 M CB -0.261 32.316 32.600 -0.039 0.000 1.348 105 M HN 0.188 nan 8.290 nan 0.000 0.407 106 I N 0.016 120.560 120.570 -0.043 0.000 2.286 106 I HA -0.276 3.910 4.170 0.026 0.000 0.248 106 I C 2.387 178.472 176.117 -0.052 0.000 1.115 106 I CA 0.871 62.148 61.300 -0.038 0.000 1.392 106 I CB -0.360 37.628 38.000 -0.019 0.000 1.065 106 I HN 0.288 nan 8.210 nan 0.000 0.418 107 L N 0.653 121.842 121.223 -0.057 0.000 2.093 107 L HA -0.097 4.258 4.340 0.026 0.000 0.208 107 L C 2.030 178.884 176.870 -0.026 0.000 1.085 107 L CA 1.778 56.587 54.840 -0.051 0.000 0.755 107 L CB -0.228 41.803 42.059 -0.047 0.000 0.904 107 L HN 0.128 nan 8.230 nan 0.000 0.435 108 L N -0.847 120.358 121.223 -0.030 0.000 2.599 108 L HA -0.040 4.315 4.340 0.026 0.000 0.230 108 L C 2.057 178.924 176.870 -0.006 0.000 1.141 108 L CA -0.421 54.404 54.840 -0.024 0.000 0.877 108 L CB -0.372 41.664 42.059 -0.038 0.000 1.009 108 L HN 0.291 nan 8.230 nan 0.000 0.447 109 L N 1.656 122.876 121.223 -0.005 0.000 1.990 109 L HA -0.146 4.209 4.340 0.026 0.000 0.213 109 L C -0.069 176.812 176.870 0.018 0.000 1.072 109 L CA 2.455 57.297 54.840 0.003 0.000 0.755 109 L CB -1.569 40.488 42.059 -0.002 0.000 0.889 109 L HN 0.202 nan 8.230 nan 0.000 0.432 110 P HA -0.014 nan 4.420 nan 0.000 0.236 110 P C 1.757 179.098 177.300 0.068 0.000 1.177 110 P CA 0.720 63.848 63.100 0.047 0.000 0.773 110 P CB 0.316 32.050 31.700 0.057 0.000 0.878 111 V N -0.361 119.592 119.914 0.066 0.000 3.235 111 V HA -0.012 4.123 4.120 0.026 0.000 0.259 111 V C 1.511 177.640 176.094 0.058 0.000 1.133 111 V CA 0.469 62.822 62.300 0.088 0.000 1.128 111 V CB -0.586 31.267 31.823 0.048 0.000 0.757 111 V HN 0.116 nan 8.190 nan 0.000 0.469 112 C N 1.543 120.862 119.300 0.032 0.000 2.689 112 C HA 0.218 4.693 4.460 0.026 0.000 0.409 112 C C -1.692 173.317 174.990 0.033 0.000 1.293 112 C CA -0.951 58.081 59.018 0.023 0.000 2.136 112 C CB -0.130 27.618 27.740 0.013 0.000 2.719 112 C HN 0.318 nan 8.230 nan 0.000 0.644 113 P HA 0.035 nan 4.420 nan 0.000 0.263 113 P C -1.958 175.356 177.300 0.024 0.000 1.175 113 P CA -0.400 62.717 63.100 0.028 0.000 0.761 113 P CB -0.046 31.666 31.700 0.021 0.000 0.794 114 P HA -0.191 nan 4.420 nan 0.000 0.219 114 P C 1.242 178.552 177.300 0.016 0.000 1.146 114 P CA 1.334 64.446 63.100 0.021 0.000 0.808 114 P CB -0.191 31.521 31.700 0.020 0.000 0.779 115 E N 0.473 120.682 120.200 0.015 0.000 2.427 115 E HA -0.154 4.212 4.350 0.026 0.000 0.196 115 E C 1.076 177.682 176.600 0.011 0.000 1.028 115 E CA 1.088 57.496 56.400 0.012 0.000 0.864 115 E CB -0.538 29.168 29.700 0.011 0.000 0.813 115 E HN 0.367 nan 8.360 nan 0.000 0.514 116 E N 0.605 120.812 120.200 0.012 0.000 2.476 116 E HA 0.048 4.414 4.350 0.026 0.000 0.199 116 E C 1.730 178.336 176.600 0.010 0.000 1.021 116 E CA -0.081 56.325 56.400 0.010 0.000 0.907 116 E CB 0.344 30.049 29.700 0.009 0.000 0.974 116 E HN 0.158 nan 8.360 nan 0.000 0.489 117 K N 1.510 121.917 120.400 0.012 0.000 2.026 117 K HA -0.198 4.137 4.320 0.026 0.000 0.208 117 K C 1.278 177.884 176.600 0.010 0.000 1.048 117 K CA 1.843 58.137 56.287 0.012 0.000 0.929 117 K CB 0.126 32.635 32.500 0.015 0.000 0.713 117 K HN -0.091 nan 8.250 nan 0.000 0.439 118 D N 0.417 120.823 120.400 0.010 0.000 2.104 118 D HA -0.157 4.498 4.640 0.026 0.000 0.194 118 D C 1.843 178.148 176.300 0.008 0.000 0.994 118 D CA 1.651 55.657 54.000 0.009 0.000 0.830 118 D CB -0.394 40.412 40.800 0.009 0.000 0.959 118 D HN 0.402 nan 8.370 nan 0.000 0.452 119 A N 0.872 123.696 122.820 0.007 0.000 1.902 119 A HA -0.183 4.152 4.320 0.026 0.000 0.217 119 A C 2.086 179.674 177.584 0.006 0.000 1.181 119 A CA 1.314 53.355 52.037 0.006 0.000 0.623 119 A CB -0.283 18.720 19.000 0.006 0.000 0.818 119 A HN 0.006 nan 8.150 nan 0.000 0.443 120 K N -0.801 119.603 120.400 0.006 0.000 2.026 120 K HA -0.106 4.229 4.320 0.026 0.000 0.208 120 K C 1.938 178.540 176.600 0.004 0.000 1.048 120 K CA 1.229 57.519 56.287 0.005 0.000 0.929 120 K CB -0.670 31.832 32.500 0.004 0.000 0.713 120 K HN 0.404 nan 8.250 nan 0.000 0.439 121 L N 1.255 122.481 121.223 0.004 0.000 2.013 121 L HA -0.187 4.168 4.340 0.026 0.000 0.212 121 L C 2.242 179.113 176.870 0.002 0.000 1.073 121 L CA 2.184 57.026 54.840 0.003 0.000 0.753 121 L CB -1.002 41.061 42.059 0.006 0.000 0.890 121 L HN 0.166 nan 8.230 nan 0.000 0.432 122 A N -0.981 121.841 122.820 0.004 0.000 1.883 122 A HA -0.225 4.110 4.320 0.026 0.000 0.217 122 A C 2.260 179.846 177.584 0.004 0.000 1.186 122 A CA 1.956 53.995 52.037 0.004 0.000 0.624 122 A CB -1.040 17.963 19.000 0.005 0.000 0.822 122 A HN 0.471 nan 8.150 nan 0.000 0.444 123 L N -0.085 121.142 121.223 0.006 0.000 2.012 123 L HA -0.140 4.215 4.340 0.026 0.000 0.210 123 L C 2.272 179.150 176.870 0.014 0.000 1.073 123 L CA 1.818 56.664 54.840 0.010 0.000 0.748 123 L CB -0.450 41.617 42.059 0.012 0.000 0.891 123 L HN 0.451 nan 8.230 nan 0.000 0.431 124 I N -0.714 119.860 120.570 0.006 0.000 2.179 124 I HA -0.341 3.844 4.170 0.026 0.000 0.242 124 I C 2.475 178.580 176.117 -0.020 0.000 1.088 124 I CA 1.456 62.755 61.300 -0.001 0.000 1.357 124 I CB -0.355 37.635 38.000 -0.015 0.000 1.051 124 I HN 0.237 nan 8.210 nan 0.000 0.409 125 K N 0.277 120.663 120.400 -0.024 0.000 2.044 125 K HA -0.269 4.067 4.320 0.026 0.000 0.210 125 K C 2.144 178.725 176.600 -0.031 0.000 1.049 125 K CA 1.661 57.926 56.287 -0.037 0.000 0.927 125 K CB -0.254 32.236 32.500 -0.015 0.000 0.713 125 K HN 0.322 nan 8.250 nan 0.000 0.443 126 E N 1.299 121.494 120.200 -0.009 0.000 2.077 126 E HA -0.218 4.147 4.350 0.026 0.000 0.193 126 E C 1.788 178.387 176.600 -0.002 0.000 0.989 126 E CA 1.447 57.846 56.400 -0.001 0.000 0.800 126 E CB 0.150 29.852 29.700 0.003 0.000 0.746 126 E HN 0.222 nan 8.360 nan 0.000 0.452 127 K N 0.162 120.573 120.400 0.019 0.000 2.057 127 K HA -0.105 4.230 4.320 0.026 0.000 0.207 127 K C 2.279 178.931 176.600 0.085 0.000 1.049 127 K CA 1.191 57.517 56.287 0.066 0.000 0.931 127 K CB -0.112 32.509 32.500 0.201 0.000 0.714 127 K HN 0.176 nan 8.250 nan 0.000 0.440 128 I N 1.358 121.914 120.570 -0.023 0.000 2.127 128 I HA -0.342 3.844 4.170 0.026 0.000 0.241 128 I C 2.215 178.149 176.117 -0.305 0.000 1.075 128 I CA 1.484 62.598 61.300 -0.310 0.000 1.334 128 I CB -0.229 37.423 38.000 -0.579 0.000 1.040 128 I HN 0.138 nan 8.210 nan 0.000 0.405 129 K N 0.576 120.907 120.400 -0.115 0.000 1.991 129 K HA -0.180 4.156 4.320 0.026 0.000 0.212 129 K C 1.729 178.412 176.600 0.138 0.000 1.049 129 K CA 1.849 58.185 56.287 0.082 0.000 0.932 129 K CB -0.208 32.334 32.500 0.070 0.000 0.717 129 K HN 0.313 nan 8.250 nan 0.000 0.441 130 N N -0.481 118.245 118.700 0.043 0.000 2.388 130 N HA -0.014 4.741 4.740 0.026 0.000 0.176 130 N C 1.495 176.979 175.510 -0.044 0.000 1.062 130 N CA 0.601 53.666 53.050 0.025 0.000 0.895 130 N CB 0.408 38.894 38.487 -0.002 0.000 1.018 130 N HN 0.161 nan 8.380 nan 0.000 0.456 131 R N -0.889 119.538 120.500 -0.122 0.000 2.086 131 R HA 0.162 4.517 4.340 0.026 0.000 0.194 131 R C 1.385 177.481 176.300 -0.340 0.000 1.312 131 R CA 0.210 56.125 56.100 -0.309 0.000 1.145 131 R CB -0.177 29.798 30.300 -0.542 0.000 1.050 131 R HN -0.062 nan 8.270 nan 0.000 0.479 132 Y N -0.106 120.173 120.300 -0.035 0.000 2.176 132 Y HA -0.032 4.533 4.550 0.025 0.000 0.291 132 Y C 2.074 178.084 175.900 0.183 0.000 1.122 132 Y CA 1.079 59.215 58.100 0.060 0.000 1.128 132 Y CB -0.348 38.199 38.460 0.146 0.000 1.005 132 Y HN 0.053 nan 8.280 nan 0.000 0.509 133 F N -0.060 119.826 119.950 -0.106 0.000 2.102 133 F HA -0.078 4.465 4.527 0.027 0.000 0.298 133 F C -0.458 175.038 175.800 -0.506 0.000 1.105 133 F CA 0.464 58.142 58.000 -0.535 0.000 1.239 133 F CB -2.391 35.805 39.000 -1.339 0.000 0.991 133 F HN 0.051 nan 8.300 nan 0.000 0.474 134 P HA -0.172 nan 4.420 nan 0.000 0.216 134 P C 1.632 178.910 177.300 -0.036 0.000 1.153 134 P CA 2.380 65.546 63.100 0.110 0.000 0.858 134 P CB -0.183 31.591 31.700 0.122 0.000 0.789 135 A N -1.414 121.310 122.820 -0.160 0.000 1.877 135 A HA -0.187 4.149 4.320 0.026 0.000 0.216 135 A C 1.905 179.232 177.584 -0.429 0.000 1.186 135 A CA 1.611 53.442 52.037 -0.344 0.000 0.620 135 A CB -1.749 16.937 19.000 -0.524 0.000 0.822 135 A HN 0.096 nan 8.150 nan 0.000 0.443 136 F N -0.498 119.377 119.950 -0.126 0.000 2.293 136 F HA 0.045 4.588 4.527 0.027 0.000 0.297 136 F C 2.252 177.938 175.800 -0.189 0.000 1.089 136 F CA 1.228 59.104 58.000 -0.207 0.000 1.377 136 F CB -0.464 38.418 39.000 -0.195 0.000 1.051 136 F HN 0.284 nan 8.300 nan 0.000 0.511 137 E N 1.152 121.363 120.200 0.017 0.000 2.085 137 E HA -0.249 4.117 4.350 0.026 0.000 0.194 137 E C 2.205 178.798 176.600 -0.012 0.000 0.994 137 E CA 1.593 58.017 56.400 0.040 0.000 0.801 137 E CB -0.184 29.644 29.700 0.213 0.000 0.743 137 E HN 0.284 nan 8.360 nan 0.000 0.453 138 K N -0.320 120.054 120.400 -0.042 0.000 2.063 138 K HA -0.161 4.174 4.320 0.026 0.000 0.208 138 K C 1.962 178.478 176.600 -0.141 0.000 1.048 138 K CA 1.668 57.909 56.287 -0.078 0.000 0.928 138 K CB -0.171 32.278 32.500 -0.085 0.000 0.713 138 K HN 0.083 nan 8.250 nan 0.000 0.442 139 V N 1.671 121.466 119.914 -0.198 0.000 2.295 139 V HA -0.263 3.872 4.120 0.026 0.000 0.246 139 V C 2.367 178.193 176.094 -0.447 0.000 1.049 139 V CA 1.759 63.889 62.300 -0.283 0.000 1.024 139 V CB -0.373 31.234 31.823 -0.360 0.000 0.648 139 V HN 0.335 nan 8.190 nan 0.000 0.447 140 L N -0.308 120.752 121.223 -0.272 0.000 2.027 140 L HA -0.188 4.167 4.340 0.026 0.000 0.206 140 L C 2.576 179.342 176.870 -0.174 0.000 1.074 140 L CA 1.878 56.592 54.840 -0.209 0.000 0.745 140 L CB -0.589 41.442 42.059 -0.047 0.000 0.898 140 L HN 0.281 nan 8.230 nan 0.000 0.433 141 K N 0.032 120.363 120.400 -0.115 0.000 2.283 141 K HA -0.155 4.180 4.320 0.026 0.000 0.202 141 K C 2.334 178.891 176.600 -0.071 0.000 1.048 141 K CA 1.279 57.531 56.287 -0.058 0.000 0.948 141 K CB 0.072 32.554 32.500 -0.030 0.000 0.742 141 K HN 0.355 nan 8.250 nan 0.000 0.458 142 S N 0.620 116.230 115.700 -0.150 0.000 2.356 142 S HA -0.184 4.302 4.470 0.026 0.000 0.223 142 S C 1.773 176.359 174.600 -0.024 0.000 1.032 142 S CA 1.462 59.597 58.200 -0.107 0.000 1.005 142 S CB -0.501 62.620 63.200 -0.131 0.000 0.867 142 S HN 0.670 nan 8.310 nan 0.000 0.449 143 H N -1.047 118.043 119.070 0.033 0.000 2.755 143 H HA 0.534 5.106 4.556 0.028 0.000 0.273 143 H C 1.438 176.784 175.328 0.029 0.000 1.055 143 H CA -0.526 55.544 56.048 0.038 0.000 1.191 143 H CB -0.758 29.038 29.762 0.056 0.000 1.536 143 H HN 0.522 nan 8.280 nan 0.000 0.529 144 G N 0.629 109.604 108.800 0.291 0.000 2.233 144 G HA2 -0.348 3.627 3.960 0.026 0.000 0.270 144 G HA3 -0.348 3.627 3.960 0.026 0.000 0.270 144 G C -0.025 174.982 174.900 0.177 0.000 1.011 144 G CA 0.706 45.915 45.100 0.182 0.000 0.762 144 G HN 0.617 nan 8.290 nan 0.000 0.511 145 Q N -1.050 118.927 119.800 0.294 0.000 2.193 145 Q HA 0.439 4.794 4.340 0.026 0.000 0.246 145 Q C 0.486 176.491 176.000 0.009 0.000 0.959 145 Q CA -0.786 55.023 55.803 0.012 0.000 0.904 145 Q CB 0.815 29.366 28.738 -0.311 0.000 1.238 145 Q HN 0.090 nan 8.270 nan 0.000 0.469 146 D N -0.491 119.840 120.400 -0.116 0.000 2.317 146 D HA 0.007 4.662 4.640 0.026 0.000 0.211 146 D C -0.530 175.423 176.300 -0.578 0.000 0.966 146 D CA 1.101 54.888 54.000 -0.354 0.000 0.876 146 D CB 0.296 40.776 40.800 -0.533 0.000 0.927 146 D HN 0.285 nan 8.370 nan 0.000 0.519 147 Y N -0.841 119.474 120.300 0.026 0.000 2.562 147 Y HA 0.330 4.911 4.550 0.052 0.000 0.343 147 Y C 1.250 177.223 175.900 0.122 0.000 1.025 147 Y CA -0.895 57.233 58.100 0.047 0.000 1.082 147 Y CB 1.290 39.761 38.460 0.018 0.000 1.264 147 Y HN -0.369 nan 8.280 nan 0.000 0.478 148 L N 0.513 121.934 121.223 0.330 0.000 2.056 148 L HA -0.011 4.345 4.340 0.026 0.000 0.207 148 L C -0.233 176.930 176.870 0.488 0.000 1.078 148 L CA 1.045 56.117 54.840 0.387 0.000 0.749 148 L CB -0.109 42.147 42.059 0.329 0.000 0.901 148 L HN 0.314 nan 8.230 nan 0.000 0.433 149 V N -0.966 119.146 119.914 0.331 0.000 2.638 149 V HA 0.549 4.684 4.120 0.026 0.000 0.306 149 V C 0.611 176.770 176.094 0.107 0.000 1.052 149 V CA -0.211 62.229 62.300 0.233 0.000 0.885 149 V CB 1.288 33.225 31.823 0.190 0.000 0.999 149 V HN 0.391 nan 8.190 nan 0.000 0.424 150 G N 4.329 113.164 108.800 0.058 0.000 2.153 150 G HA2 -0.311 3.664 3.960 0.026 0.000 0.252 150 G HA3 -0.311 3.664 3.960 0.026 0.000 0.252 150 G C 0.575 175.472 174.900 -0.005 0.000 0.994 150 G CA 0.621 45.730 45.100 0.015 0.000 0.698 150 G HN 1.398 nan 8.290 nan 0.000 0.521 151 N N -1.065 117.631 118.700 -0.007 0.000 2.710 151 N HA -0.201 4.555 4.740 0.026 0.000 0.249 151 N C 0.008 175.559 175.510 0.069 0.000 1.059 151 N CA 2.360 55.440 53.050 0.051 0.000 0.720 151 N CB -0.829 37.660 38.487 0.003 0.000 0.983 151 N HN 1.226 nan 8.380 nan 0.000 0.544 152 K N -0.109 120.248 120.400 -0.072 0.000 2.543 152 K HA 0.365 4.700 4.320 0.026 0.000 0.255 152 K C -0.856 175.371 176.600 -0.622 0.000 0.934 152 K CA -0.888 55.170 56.287 -0.383 0.000 0.810 152 K CB 0.804 33.198 32.500 -0.177 0.000 1.315 152 K HN 0.028 nan 8.250 nan 0.000 0.433 153 L N 3.381 123.997 121.223 -1.012 0.000 2.615 153 L HA 0.109 4.464 4.340 0.026 0.000 0.284 153 L C -0.579 176.160 176.870 -0.218 0.000 1.237 153 L CA 1.362 55.849 54.840 -0.588 0.000 0.905 153 L CB 0.285 42.112 42.059 -0.385 0.000 1.149 153 L HN 0.749 nan 8.230 nan 0.000 0.499 154 S N 4.258 119.905 115.700 -0.090 0.000 2.661 154 S HA 0.547 5.032 4.470 0.026 0.000 0.285 154 S C 0.834 175.379 174.600 -0.091 0.000 1.138 154 S CA -0.399 57.772 58.200 -0.048 0.000 0.855 154 S CB 1.342 64.553 63.200 0.019 0.000 1.136 154 S HN 0.785 nan 8.310 nan 0.000 0.484 155 R N 0.309 120.715 120.500 -0.156 0.000 2.211 155 R HA -0.075 4.281 4.340 0.026 0.000 0.240 155 R C 1.866 177.911 176.300 -0.424 0.000 1.144 155 R CA 1.591 57.460 56.100 -0.385 0.000 0.992 155 R CB -1.153 28.903 30.300 -0.407 0.000 0.869 155 R HN 0.658 nan 8.270 nan 0.000 0.462 156 A N 1.929 124.681 122.820 -0.112 0.000 1.930 156 A HA -0.159 4.176 4.320 0.026 0.000 0.217 156 A C 1.622 179.183 177.584 -0.039 0.000 1.175 156 A CA 1.624 53.675 52.037 0.023 0.000 0.627 156 A CB -0.293 18.841 19.000 0.224 0.000 0.815 156 A HN 0.385 nan 8.150 nan 0.000 0.443 157 D N 0.113 120.503 120.400 -0.017 0.000 2.117 157 D HA -0.109 4.547 4.640 0.026 0.000 0.198 157 D C 1.936 178.200 176.300 -0.060 0.000 0.982 157 D CA 1.037 55.041 54.000 0.006 0.000 0.828 157 D CB -0.221 40.660 40.800 0.135 0.000 0.967 157 D HN 0.323 nan 8.370 nan 0.000 0.464 158 I N 1.585 122.084 120.570 -0.119 0.000 2.113 158 I HA -0.220 3.966 4.170 0.026 0.000 0.238 158 I C 2.378 178.375 176.117 -0.201 0.000 1.070 158 I CA 1.364 62.596 61.300 -0.113 0.000 1.332 158 I CB -1.502 36.410 38.000 -0.146 0.000 1.044 158 I HN 0.093 nan 8.210 nan 0.000 0.402 159 H N 0.395 119.369 119.070 -0.159 0.000 2.352 159 H HA -0.166 4.410 4.556 0.032 0.000 0.299 159 H C 2.140 177.273 175.328 -0.326 0.000 1.097 159 H CA 1.279 57.180 56.048 -0.244 0.000 1.311 159 H CB -0.723 28.941 29.762 -0.164 0.000 1.377 159 H HN 0.185 nan 8.280 nan 0.000 0.504 160 L N 0.468 121.569 121.223 -0.204 0.000 1.994 160 L HA -0.108 4.248 4.340 0.026 0.000 0.208 160 L C 2.440 179.120 176.870 -0.318 0.000 1.071 160 L CA 1.169 55.805 54.840 -0.340 0.000 0.745 160 L CB -0.793 41.006 42.059 -0.433 0.000 0.892 160 L HN 0.006 nan 8.230 nan 0.000 0.431 161 V N -0.107 119.656 119.914 -0.251 0.000 2.358 161 V HA -0.287 3.848 4.120 0.026 0.000 0.246 161 V C 2.569 178.482 176.094 -0.301 0.000 1.047 161 V CA 1.829 64.027 62.300 -0.171 0.000 1.035 161 V CB -0.676 31.166 31.823 0.031 0.000 0.658 161 V HN 0.609 nan 8.190 nan 0.000 0.452 162 E N 0.097 119.819 120.200 -0.797 0.000 2.065 162 E HA -0.327 4.038 4.350 0.026 0.000 0.201 162 E C 2.226 178.205 176.600 -1.036 0.000 1.016 162 E CA 2.184 57.722 56.400 -1.437 0.000 0.818 162 E CB -0.245 28.418 29.700 -1.729 0.000 0.749 162 E HN 0.447 nan 8.360 nan 0.000 0.453 163 L N 1.009 121.845 121.223 -0.646 0.000 2.043 163 L HA -0.219 4.136 4.340 0.026 0.000 0.212 163 L C 2.343 179.093 176.870 -0.199 0.000 1.075 163 L CA 1.589 56.213 54.840 -0.359 0.000 0.752 163 L CB -0.370 41.574 42.059 -0.191 0.000 0.891 163 L HN 0.260 nan 8.230 nan 0.000 0.432 164 L N -1.970 119.132 121.223 -0.203 0.000 2.042 164 L HA -0.287 4.068 4.340 0.026 0.000 0.210 164 L C 2.498 179.275 176.870 -0.155 0.000 1.076 164 L CA 1.620 56.374 54.840 -0.144 0.000 0.749 164 L CB -0.896 41.003 42.059 -0.267 0.000 0.893 164 L HN 0.286 nan 8.230 nan 0.000 0.432 165 Y N -1.172 119.023 120.300 -0.175 0.000 2.165 165 Y HA -0.283 4.281 4.550 0.025 0.000 0.286 165 Y C 2.550 178.493 175.900 0.071 0.000 1.155 165 Y CA 1.607 59.673 58.100 -0.056 0.000 1.164 165 Y CB -0.456 37.986 38.460 -0.031 0.000 0.978 165 Y HN 0.076 nan 8.280 nan 0.000 0.513 166 Y N -1.517 118.874 120.300 0.151 0.000 2.200 166 Y HA -0.170 4.396 4.550 0.027 0.000 0.290 166 Y C 2.502 178.442 175.900 0.066 0.000 1.137 166 Y CA 0.351 58.506 58.100 0.092 0.000 1.163 166 Y CB -1.368 37.115 38.460 0.038 0.000 0.988 166 Y HN -0.102 nan 8.280 nan 0.000 0.518 167 V N 0.340 120.374 119.914 0.201 0.000 2.343 167 V HA -0.292 3.843 4.120 0.026 0.000 0.247 167 V C 2.353 178.521 176.094 0.124 0.000 1.051 167 V CA 2.089 64.473 62.300 0.139 0.000 1.036 167 V CB -0.637 31.300 31.823 0.190 0.000 0.654 167 V HN 0.395 nan 8.190 nan 0.000 0.451 168 E N 0.402 120.668 120.200 0.110 0.000 2.070 168 E HA -0.311 4.054 4.350 0.026 0.000 0.197 168 E C 2.152 178.813 176.600 0.102 0.000 1.004 168 E CA 2.024 58.472 56.400 0.079 0.000 0.805 168 E CB -0.144 29.563 29.700 0.013 0.000 0.744 168 E HN 0.725 nan 8.360 nan 0.000 0.451 169 E N -0.238 120.048 120.200 0.143 0.000 2.153 169 E HA -0.195 4.171 4.350 0.026 0.000 0.194 169 E C 2.041 178.697 176.600 0.093 0.000 0.988 169 E CA 0.731 57.210 56.400 0.132 0.000 0.811 169 E CB 0.027 29.830 29.700 0.170 0.000 0.746 169 E HN 0.213 nan 8.360 nan 0.000 0.466 170 L N 0.508 121.785 121.223 0.089 0.000 2.068 170 L HA 0.026 4.381 4.340 0.026 0.000 0.204 170 L C 0.327 177.226 176.870 0.049 0.000 1.076 170 L CA 1.363 56.239 54.840 0.059 0.000 0.753 170 L CB 0.365 42.453 42.059 0.048 0.000 0.910 170 L HN -0.032 nan 8.230 nan 0.000 0.439 171 D N -2.545 117.889 120.400 0.057 0.000 2.369 171 D HA 0.039 4.694 4.640 0.026 0.000 0.212 171 D C 0.726 177.068 176.300 0.069 0.000 1.326 171 D CA 0.629 54.661 54.000 0.053 0.000 0.933 171 D CB 0.978 41.802 40.800 0.041 0.000 1.516 171 D HN 0.057 nan 8.370 nan 0.000 0.557 172 S N 1.406 117.144 115.700 0.063 0.000 2.469 172 S HA -0.183 4.302 4.470 0.026 0.000 0.238 172 S C 1.773 176.417 174.600 0.074 0.000 0.998 172 S CA 1.504 59.742 58.200 0.063 0.000 0.957 172 S CB -0.189 63.039 63.200 0.047 0.000 0.764 172 S HN 0.401 nan 8.310 nan 0.000 0.514 173 S N 1.687 117.430 115.700 0.073 0.000 2.461 173 S HA 0.149 4.634 4.470 0.026 0.000 0.228 173 S C 1.768 176.445 174.600 0.130 0.000 1.005 173 S CA 0.411 58.659 58.200 0.080 0.000 0.942 173 S CB -0.798 62.435 63.200 0.056 0.000 0.776 173 S HN 0.517 nan 8.310 nan 0.000 0.514 174 L N 0.628 121.943 121.223 0.154 0.000 2.079 174 L HA 0.033 4.388 4.340 0.026 0.000 0.210 174 L C 2.503 179.662 176.870 0.482 0.000 1.081 174 L CA 1.418 56.389 54.840 0.219 0.000 0.752 174 L CB -0.375 41.737 42.059 0.089 0.000 0.896 174 L HN 0.374 nan 8.230 nan 0.000 0.433 175 I N -0.672 120.181 120.570 0.473 0.000 3.251 175 I HA -0.181 4.005 4.170 0.026 0.000 0.277 175 I C 2.416 178.744 176.117 0.352 0.000 1.268 175 I CA 0.651 62.266 61.300 0.525 0.000 1.449 175 I CB 0.109 38.249 38.000 0.234 0.000 1.083 175 I HN 0.318 nan 8.210 nan 0.000 0.464 176 S N -0.093 115.726 115.700 0.198 0.000 2.419 176 S HA -0.170 4.315 4.470 0.026 0.000 0.233 176 S C 1.873 176.451 174.600 -0.036 0.000 1.016 176 S CA 1.231 59.469 58.200 0.063 0.000 0.974 176 S CB -0.656 62.567 63.200 0.038 0.000 0.786 176 S HN 0.582 nan 8.310 nan 0.000 0.492 177 S N -0.048 115.549 115.700 -0.172 0.000 2.605 177 S HA 0.341 4.826 4.470 0.026 0.000 0.217 177 S C -0.224 173.964 174.600 -0.686 0.000 0.958 177 S CA -0.816 57.118 58.200 -0.443 0.000 0.919 177 S CB -0.678 62.190 63.200 -0.553 0.000 0.780 177 S HN 0.399 nan 8.310 nan 0.000 0.507 178 F N 2.341 122.303 119.950 0.020 0.000 2.366 178 F HA 0.455 4.998 4.527 0.026 0.000 0.357 178 F C -1.807 173.957 175.800 -0.059 0.000 1.107 178 F CA -2.491 55.496 58.000 -0.022 0.000 1.208 178 F CB 1.415 40.386 39.000 -0.048 0.000 1.464 178 F HN 0.001 nan 8.300 nan 0.000 0.501 179 P HA -0.160 nan 4.420 nan 0.000 0.217 179 P C 1.698 179.000 177.300 0.005 0.000 1.150 179 P CA 1.425 64.530 63.100 0.009 0.000 0.832 179 P CB 0.533 32.226 31.700 -0.011 0.000 0.787 180 L N -1.247 119.985 121.223 0.016 0.000 2.093 180 L HA -0.113 4.243 4.340 0.026 0.000 0.208 180 L C 2.821 179.664 176.870 -0.046 0.000 1.085 180 L CA 1.047 55.881 54.840 -0.010 0.000 0.755 180 L CB -0.949 41.109 42.059 -0.001 0.000 0.904 180 L HN -0.094 nan 8.230 nan 0.000 0.435 181 L N -0.224 120.962 121.223 -0.060 0.000 2.017 181 L HA -0.226 4.130 4.340 0.026 0.000 0.208 181 L C 2.695 179.473 176.870 -0.154 0.000 1.073 181 L CA 1.440 56.174 54.840 -0.177 0.000 0.745 181 L CB -0.525 41.312 42.059 -0.370 0.000 0.894 181 L HN 0.229 nan 8.230 nan 0.000 0.432 182 K N 0.126 120.469 120.400 -0.095 0.000 2.044 182 K HA -0.215 4.121 4.320 0.026 0.000 0.210 182 K C 2.188 178.748 176.600 -0.067 0.000 1.049 182 K CA 1.645 57.887 56.287 -0.076 0.000 0.927 182 K CB -0.312 32.167 32.500 -0.035 0.000 0.713 182 K HN 0.314 nan 8.250 nan 0.000 0.443 183 A N 1.211 123.997 122.820 -0.055 0.000 1.930 183 A HA -0.127 4.208 4.320 0.026 0.000 0.217 183 A C 2.085 179.631 177.584 -0.064 0.000 1.175 183 A CA 1.005 53.012 52.037 -0.050 0.000 0.627 183 A CB -0.410 18.563 19.000 -0.044 0.000 0.815 183 A HN 0.238 nan 8.150 nan 0.000 0.443 184 L N -0.024 121.151 121.223 -0.080 0.000 2.056 184 L HA -0.097 4.259 4.340 0.026 0.000 0.207 184 L C 2.265 179.102 176.870 -0.057 0.000 1.078 184 L CA 2.536 57.324 54.840 -0.087 0.000 0.749 184 L CB -0.529 41.471 42.059 -0.100 0.000 0.901 184 L HN 0.427 nan 8.230 nan 0.000 0.433 185 K N -1.284 119.072 120.400 -0.074 0.000 2.044 185 K HA -0.201 4.134 4.320 0.026 0.000 0.210 185 K C 1.875 178.489 176.600 0.023 0.000 1.049 185 K CA 2.159 58.416 56.287 -0.049 0.000 0.927 185 K CB -0.253 32.155 32.500 -0.153 0.000 0.713 185 K HN 0.436 nan 8.250 nan 0.000 0.443 186 T N 0.691 115.242 114.554 -0.005 0.000 2.643 186 T HA -0.118 4.247 4.350 0.026 0.000 0.264 186 T C 1.870 176.591 174.700 0.035 0.000 1.045 186 T CA 1.318 63.431 62.100 0.021 0.000 1.155 186 T CB -0.202 68.665 68.868 -0.002 0.000 0.863 186 T HN 0.306 nan 8.240 nan 0.000 0.420 187 R N 0.395 120.897 120.500 0.003 0.000 2.097 187 R HA -0.081 4.274 4.340 0.026 0.000 0.236 187 R C 2.469 178.798 176.300 0.048 0.000 1.135 187 R CA 1.448 57.546 56.100 -0.002 0.000 0.934 187 R CB -0.595 29.659 30.300 -0.077 0.000 0.846 187 R HN 0.305 nan 8.270 nan 0.000 0.431 188 I N 0.771 121.382 120.570 0.068 0.000 2.208 188 I HA -0.232 3.953 4.170 0.026 0.000 0.245 188 I C 2.163 178.376 176.117 0.160 0.000 1.097 188 I CA 1.494 62.874 61.300 0.133 0.000 1.363 188 I CB -1.208 36.880 38.000 0.147 0.000 1.051 188 I HN 0.091 nan 8.210 nan 0.000 0.413 189 S N 1.123 116.931 115.700 0.179 0.000 2.447 189 S HA -0.076 4.409 4.470 0.026 0.000 0.233 189 S C 1.519 176.189 174.600 0.118 0.000 1.006 189 S CA 0.772 59.092 58.200 0.199 0.000 0.957 189 S CB -0.216 63.148 63.200 0.272 0.000 0.773 189 S HN 0.473 nan 8.310 nan 0.000 0.507 190 N N 0.977 119.732 118.700 0.092 0.000 2.353 190 N HA 0.193 4.948 4.740 0.026 0.000 0.185 190 N C -0.026 175.519 175.510 0.058 0.000 1.098 190 N CA 0.079 53.167 53.050 0.063 0.000 0.872 190 N CB -0.124 38.392 38.487 0.049 0.000 0.970 190 N HN 0.378 nan 8.380 nan 0.000 0.467 191 L N 1.940 123.207 121.223 0.073 0.000 2.499 191 L HA 0.049 4.404 4.340 0.026 0.000 0.273 191 L C -0.947 175.947 176.870 0.041 0.000 1.195 191 L CA -1.125 53.754 54.840 0.066 0.000 0.882 191 L CB 0.495 42.605 42.059 0.085 0.000 1.133 191 L HN -0.118 nan 8.230 nan 0.000 0.483 192 P HA -0.212 nan 4.420 nan 0.000 0.216 192 P C 1.598 178.900 177.300 0.003 0.000 1.157 192 P CA 1.788 64.895 63.100 0.012 0.000 0.880 192 P CB -0.033 31.671 31.700 0.007 0.000 0.791 193 T N -3.099 111.453 114.554 -0.002 0.000 2.746 193 T HA -0.117 4.248 4.350 0.026 0.000 0.267 193 T C 1.817 176.510 174.700 -0.011 0.000 1.039 193 T CA 1.561 63.650 62.100 -0.018 0.000 1.142 193 T CB -1.504 67.341 68.868 -0.039 0.000 0.866 193 T HN -0.096 nan 8.240 nan 0.000 0.444 194 V N 1.873 121.789 119.914 0.003 0.000 2.488 194 V HA -0.021 4.114 4.120 0.026 0.000 0.246 194 V C 2.780 178.871 176.094 -0.004 0.000 1.046 194 V CA 1.719 64.021 62.300 0.003 0.000 1.053 194 V CB -0.708 31.158 31.823 0.071 0.000 0.679 194 V HN 0.522 nan 8.190 nan 0.000 0.458 195 K N 0.912 121.318 120.400 0.011 0.000 2.103 195 K HA -0.286 4.049 4.320 0.026 0.000 0.207 195 K C 2.227 178.808 176.600 -0.032 0.000 1.048 195 K CA 2.123 58.409 56.287 -0.003 0.000 0.930 195 K CB -0.148 32.360 32.500 0.013 0.000 0.716 195 K HN 0.442 nan 8.250 nan 0.000 0.444 196 K N -0.263 120.125 120.400 -0.020 0.000 2.057 196 K HA -0.164 4.172 4.320 0.026 0.000 0.206 196 K C 1.954 178.527 176.600 -0.044 0.000 1.050 196 K CA 1.325 57.593 56.287 -0.031 0.000 0.935 196 K CB -0.298 32.191 32.500 -0.019 0.000 0.715 196 K HN 0.155 nan 8.250 nan 0.000 0.439 197 F N 1.387 121.208 119.950 -0.215 0.000 2.269 197 F HA -0.045 4.502 4.527 0.034 0.000 0.301 197 F C 1.412 177.002 175.800 -0.351 0.000 1.082 197 F CA 1.140 58.958 58.000 -0.303 0.000 1.360 197 F CB 0.096 38.848 39.000 -0.414 0.000 1.041 197 F HN -0.005 nan 8.300 nan 0.000 0.512 198 L N -0.503 120.514 121.223 -0.344 0.000 2.341 198 L HA -0.011 4.344 4.340 0.026 0.000 0.214 198 L C 1.085 177.793 176.870 -0.270 0.000 1.115 198 L CA 0.171 54.778 54.840 -0.388 0.000 0.820 198 L CB -0.492 41.417 42.059 -0.251 0.000 0.944 198 L HN 0.031 nan 8.230 nan 0.000 0.452 199 Q N 0.475 120.155 119.800 -0.200 0.000 2.421 199 Q HA 0.102 4.457 4.340 0.026 0.000 0.255 199 Q C -2.049 173.856 176.000 -0.158 0.000 1.013 199 Q CA -1.774 53.945 55.803 -0.140 0.000 0.895 199 Q CB 0.346 29.026 28.738 -0.098 0.000 1.271 199 Q HN -0.054 nan 8.270 nan 0.000 0.460 200 P HA -0.085 nan 4.420 nan 0.000 0.264 200 P C 0.226 177.463 177.300 -0.105 0.000 1.179 200 P CA 1.213 64.253 63.100 -0.100 0.000 0.763 200 P CB 0.347 32.008 31.700 -0.064 0.000 0.806 201 G N 1.337 110.073 108.800 -0.108 0.000 2.179 201 G HA2 -0.254 3.721 3.960 0.026 0.000 0.260 201 G HA3 -0.254 3.721 3.960 0.026 0.000 0.260 201 G C 0.477 175.312 174.900 -0.110 0.000 0.977 201 G CA 0.329 45.374 45.100 -0.091 0.000 0.641 201 G HN 0.836 nan 8.290 nan 0.000 0.533 202 S N 0.148 115.747 115.700 -0.169 0.000 2.617 202 S HA 0.554 5.040 4.470 0.026 0.000 0.259 202 S C -0.660 173.841 174.600 -0.165 0.000 1.301 202 S CA -0.188 57.895 58.200 -0.196 0.000 0.984 202 S CB 1.186 64.178 63.200 -0.345 0.000 0.954 202 S HN 0.013 nan 8.310 nan 0.000 0.572 203 P HA 0.061 nan 4.420 nan 0.000 0.234 203 P C 0.331 177.675 177.300 0.073 0.000 1.167 203 P CA 0.305 63.467 63.100 0.102 0.000 0.763 203 P CB -0.042 31.824 31.700 0.278 0.000 0.835 204 R N 1.566 121.822 120.500 -0.408 0.000 2.538 204 R HA 0.016 4.371 4.340 0.026 0.000 0.282 204 R C 0.055 176.275 176.300 -0.134 0.000 1.009 204 R CA 0.435 56.229 56.100 -0.511 0.000 1.063 204 R CB 0.241 29.823 30.300 -1.197 0.000 0.945 204 R HN -0.103 nan 8.270 nan 0.000 0.414 205 K N 5.872 126.298 120.400 0.043 0.000 2.110 205 K HA 0.392 4.727 4.320 0.026 0.000 0.263 205 K C -2.214 174.411 176.600 0.041 0.000 0.975 205 K CA -1.907 54.406 56.287 0.043 0.000 0.895 205 K CB 1.553 34.102 32.500 0.081 0.000 1.060 205 K HN 0.560 nan 8.250 nan 0.000 0.448 206 P HA 0.285 nan 4.420 nan 0.000 0.276 206 P C -2.606 174.702 177.300 0.013 0.000 1.261 206 P CA -1.659 61.449 63.100 0.014 0.000 0.800 206 P CB -0.413 31.280 31.700 -0.011 0.000 1.066 207 P HA 0.120 nan 4.420 nan 0.000 0.267 207 P C 0.201 177.496 177.300 -0.007 0.000 1.200 207 P CA 0.231 63.327 63.100 -0.007 0.000 0.772 207 P CB 0.125 31.833 31.700 0.014 0.000 0.855 208 M N 3.572 123.167 119.600 -0.008 0.000 2.268 208 M HA 0.056 4.551 4.480 0.026 0.000 0.349 208 M C 0.097 176.415 176.300 0.031 0.000 1.485 208 M CA 0.112 55.426 55.300 0.022 0.000 1.094 208 M CB -0.028 32.610 32.600 0.063 0.000 1.843 208 M HN 0.320 nan 8.290 nan 0.000 0.460 209 D N 3.829 124.247 120.400 0.030 0.000 2.506 209 D HA 0.160 4.815 4.640 0.026 0.000 0.272 209 D C 0.421 176.747 176.300 0.043 0.000 1.214 209 D CA -0.341 53.677 54.000 0.030 0.000 1.067 209 D CB 0.398 41.209 40.800 0.017 0.000 1.117 209 D HN 0.508 nan 8.370 nan 0.000 0.578 210 E N -0.179 120.041 120.200 0.033 0.000 2.110 210 E HA -0.145 4.220 4.350 0.026 0.000 0.193 210 E C 1.716 178.334 176.600 0.030 0.000 0.988 210 E CA 1.038 57.458 56.400 0.032 0.000 0.804 210 E CB -0.123 29.589 29.700 0.021 0.000 0.745 210 E HN 0.488 nan 8.360 nan 0.000 0.458 211 K N 0.394 120.808 120.400 0.024 0.000 2.026 211 K HA -0.081 4.254 4.320 0.026 0.000 0.208 211 K C 2.365 178.990 176.600 0.043 0.000 1.048 211 K CA 1.270 57.569 56.287 0.020 0.000 0.929 211 K CB -0.249 32.257 32.500 0.010 0.000 0.713 211 K HN -0.043 nan 8.250 nan 0.000 0.439 212 S N 1.237 116.976 115.700 0.065 0.000 2.383 212 S HA -0.121 4.364 4.470 0.026 0.000 0.227 212 S C 1.948 176.673 174.600 0.208 0.000 1.026 212 S CA 0.780 59.059 58.200 0.131 0.000 0.981 212 S CB -0.183 63.075 63.200 0.097 0.000 0.818 212 S HN 0.225 nan 8.310 nan 0.000 0.472 213 L N 2.288 123.602 121.223 0.151 0.000 2.042 213 L HA -0.034 4.322 4.340 0.026 0.000 0.210 213 L C 2.302 179.196 176.870 0.040 0.000 1.076 213 L CA 2.556 57.485 54.840 0.148 0.000 0.749 213 L CB -1.102 41.030 42.059 0.121 0.000 0.893 213 L HN 0.503 nan 8.230 nan 0.000 0.432 214 E N -0.522 119.681 120.200 0.005 0.000 2.058 214 E HA -0.327 4.039 4.350 0.026 0.000 0.194 214 E C 2.135 178.682 176.600 -0.089 0.000 0.997 214 E CA 1.608 57.973 56.400 -0.058 0.000 0.801 214 E CB -0.256 29.424 29.700 -0.034 0.000 0.746 214 E HN 0.700 nan 8.360 nan 0.000 0.450 215 E N -0.113 120.073 120.200 -0.023 0.000 2.097 215 E HA -0.260 4.105 4.350 0.026 0.000 0.196 215 E C 1.931 178.431 176.600 -0.167 0.000 1.000 215 E CA 1.249 57.624 56.400 -0.042 0.000 0.804 215 E CB -0.205 29.540 29.700 0.075 0.000 0.740 215 E HN 0.372 nan 8.360 nan 0.000 0.454 216 A N 1.283 124.019 122.820 -0.141 0.000 1.877 216 A HA -0.209 4.127 4.320 0.026 0.000 0.216 216 A C 2.163 179.573 177.584 -0.291 0.000 1.186 216 A CA 1.655 53.549 52.037 -0.237 0.000 0.620 216 A CB -0.555 18.484 19.000 0.065 0.000 0.822 216 A HN 0.207 nan 8.150 nan 0.000 0.443 217 R N -0.259 119.877 120.500 -0.606 0.000 2.103 217 R HA -0.172 4.184 4.340 0.026 0.000 0.242 217 R C 2.264 178.287 176.300 -0.461 0.000 1.142 217 R CA 1.853 57.398 56.100 -0.925 0.000 0.960 217 R CB -0.335 29.543 30.300 -0.702 0.000 0.858 217 R HN 0.548 nan 8.270 nan 0.000 0.439 218 K N 0.414 120.624 120.400 -0.317 0.000 2.001 218 K HA -0.086 4.249 4.320 0.026 0.000 0.208 218 K C 2.173 178.612 176.600 -0.269 0.000 1.048 218 K CA 1.345 57.491 56.287 -0.235 0.000 0.932 218 K CB -0.165 32.227 32.500 -0.181 0.000 0.715 218 K HN 0.124 nan 8.250 nan 0.000 0.437 219 I N 0.016 120.345 120.570 -0.401 0.000 2.179 219 I HA -0.244 3.942 4.170 0.026 0.000 0.242 219 I C 1.476 177.218 176.117 -0.625 0.000 1.088 219 I CA 1.423 62.350 61.300 -0.621 0.000 1.357 219 I CB -0.127 37.246 38.000 -1.046 0.000 1.051 219 I HN 0.051 nan 8.210 nan 0.000 0.409 220 F N 1.177 121.061 119.950 -0.110 0.000 2.693 220 F HA 0.234 4.776 4.527 0.025 0.000 0.303 220 F C 0.368 176.238 175.800 0.117 0.000 1.097 220 F CA -0.485 57.543 58.000 0.045 0.000 1.330 220 F CB -0.106 39.003 39.000 0.182 0.000 1.067 220 F HN -0.056 nan 8.300 nan 0.000 0.565 221 R N 0.893 121.445 120.500 0.085 0.000 3.059 221 R HA -0.250 4.105 4.340 0.026 0.000 0.251 221 R C -0.958 175.445 176.300 0.172 0.000 0.886 221 R CA 0.663 56.793 56.100 0.051 0.000 0.634 221 R CB -3.227 27.107 30.300 0.056 0.000 1.282 221 R HN 0.548 nan 8.270 nan 0.000 0.487 222 F N 0.000 119.969 119.950 0.031 0.000 2.286 222 F HA 0.000 4.542 4.527 0.025 0.000 0.279 222 F CA 0.000 58.014 58.000 0.024 0.000 1.383 222 F CB 0.000 39.016 39.000 0.027 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574