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 1q5i_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YAVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.676 174.700 -0.041 0.000 1.109 5 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 5 T CB 0.000 68.844 68.868 -0.039 0.000 0.612 6 G N 3.602 112.354 108.800 -0.080 0.000 2.298 6 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.287 6 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.287 6 G C -0.190 174.810 174.900 0.166 0.000 1.075 6 G CA 0.287 45.348 45.100 -0.066 0.000 0.960 6 G HN 0.610 nan 8.290 nan 0.000 0.502 7 R N -0.147 120.482 120.500 0.214 0.000 2.643 7 R HA 0.248 4.587 4.340 -0.002 0.000 0.270 7 R C -1.024 175.468 176.300 0.320 0.000 1.061 7 R CA -1.063 55.178 56.100 0.235 0.000 1.107 7 R CB 0.550 30.974 30.300 0.207 0.000 0.999 7 R HN 0.087 nan 8.270 nan 0.000 0.460 8 P HA -0.238 nan 4.420 nan 0.000 0.218 8 P C 0.683 177.970 177.300 -0.020 0.000 1.146 8 P CA 1.282 64.424 63.100 0.069 0.000 0.813 8 P CB 0.160 31.907 31.700 0.079 0.000 0.778 9 E N -0.525 119.738 120.200 0.105 0.000 2.474 9 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 9 E C 1.800 178.422 176.600 0.038 0.000 1.041 9 E CA 0.200 56.683 56.400 0.139 0.000 0.874 9 E CB -1.313 28.541 29.700 0.256 0.000 0.914 9 E HN 0.517 nan 8.360 nan 0.000 0.498 10 W N 1.278 122.576 121.300 -0.003 0.000 2.325 10 W HA -0.196 4.463 4.660 -0.001 0.000 0.299 10 W C 1.450 177.912 176.519 -0.094 0.000 1.215 10 W CA 0.509 57.837 57.345 -0.029 0.000 1.244 10 W CB -0.813 28.629 29.460 -0.030 0.000 1.140 10 W HN 0.021 nan 8.180 nan 0.000 0.523 11 I N 0.690 120.517 120.570 -1.239 0.000 2.361 11 I HA -0.164 4.005 4.170 -0.002 0.000 0.251 11 I C 2.078 177.786 176.117 -0.681 0.000 1.133 11 I CA 1.407 61.880 61.300 -1.377 0.000 1.413 11 I CB -0.681 36.272 38.000 -1.745 0.000 1.073 11 I HN 0.025 nan 8.210 nan 0.000 0.424 12 W N -1.267 119.914 121.300 -0.198 0.000 2.518 12 W HA -0.063 4.596 4.660 -0.002 0.000 0.273 12 W C 2.067 178.605 176.519 0.032 0.000 1.247 12 W CA -0.419 56.885 57.345 -0.068 0.000 1.288 12 W CB -0.211 29.228 29.460 -0.035 0.000 1.107 12 W HN 0.060 nan 8.180 nan 0.000 0.586 13 L N 0.489 121.864 121.223 0.253 0.000 2.109 13 L HA -0.024 4.315 4.340 -0.002 0.000 0.207 13 L C 2.492 179.499 176.870 0.228 0.000 1.086 13 L CA 1.923 56.941 54.840 0.296 0.000 0.760 13 L CB -1.650 40.528 42.059 0.197 0.000 0.910 13 L HN -0.007 nan 8.230 nan 0.000 0.437 14 A N -1.288 121.646 122.820 0.190 0.000 1.969 14 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 14 A C 2.326 179.965 177.584 0.091 0.000 1.169 14 A CA 1.196 53.336 52.037 0.172 0.000 0.635 14 A CB -0.561 18.613 19.000 0.291 0.000 0.810 14 A HN 0.363 nan 8.150 nan 0.000 0.445 15 L N -0.942 120.320 121.223 0.065 0.000 2.179 15 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 15 L C 2.480 179.344 176.870 -0.010 0.000 1.096 15 L CA 1.180 56.053 54.840 0.055 0.000 0.779 15 L CB -0.480 41.657 42.059 0.129 0.000 0.922 15 L HN 0.473 nan 8.230 nan 0.000 0.443 16 G N -1.248 107.488 108.800 -0.106 0.000 2.403 16 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 16 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 16 G C 1.439 176.066 174.900 -0.456 0.000 1.154 16 G CA 1.005 45.800 45.100 -0.509 0.000 0.784 16 G HN 0.302 nan 8.290 nan 0.000 0.538 17 T N 1.890 116.330 114.554 -0.189 0.000 2.684 17 T HA -0.044 4.305 4.350 -0.002 0.000 0.267 17 T C 2.827 177.642 174.700 0.192 0.000 1.036 17 T CA 1.618 63.717 62.100 -0.001 0.000 1.148 17 T CB -0.432 68.429 68.868 -0.012 0.000 0.863 17 T HN 0.357 nan 8.240 nan 0.000 0.436 18 A N 1.388 124.275 122.820 0.112 0.000 1.883 18 A HA -0.021 4.298 4.320 -0.002 0.000 0.217 18 A C 2.350 179.972 177.584 0.063 0.000 1.186 18 A CA 1.353 53.458 52.037 0.113 0.000 0.624 18 A CB -0.932 18.109 19.000 0.069 0.000 0.822 18 A HN 0.482 nan 8.150 nan 0.000 0.444 19 L N -1.136 120.096 121.223 0.015 0.000 2.046 19 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 19 L C 2.787 179.650 176.870 -0.011 0.000 1.077 19 L CA 1.060 55.893 54.840 -0.011 0.000 0.747 19 L CB -0.565 41.480 42.059 -0.024 0.000 0.896 19 L HN 0.328 nan 8.230 nan 0.000 0.432 20 M N -0.253 119.363 119.600 0.026 0.000 2.175 20 M HA -0.071 4.408 4.480 -0.002 0.000 0.264 20 M C 2.371 178.682 176.300 0.018 0.000 1.063 20 M CA 1.733 57.078 55.300 0.075 0.000 1.119 20 M CB -1.719 30.990 32.600 0.182 0.000 1.377 20 M HN 0.299 nan 8.290 nan 0.000 0.415 21 G N 0.235 109.049 108.800 0.024 0.000 2.404 21 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.215 21 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.215 21 G C 1.710 176.473 174.900 -0.229 0.000 1.174 21 G CA 0.314 45.207 45.100 -0.345 0.000 0.780 21 G HN 0.382 nan 8.290 nan 0.000 0.537 22 L N 0.811 121.961 121.223 -0.123 0.000 2.017 22 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 22 L C 3.173 179.950 176.870 -0.155 0.000 1.073 22 L CA 1.132 55.906 54.840 -0.110 0.000 0.745 22 L CB -0.724 41.288 42.059 -0.079 0.000 0.894 22 L HN 0.328 nan 8.230 nan 0.000 0.432 23 G N -1.021 107.646 108.800 -0.223 0.000 2.432 23 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.219 23 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.219 23 G C 1.574 176.067 174.900 -0.678 0.000 1.135 23 G CA 1.224 46.029 45.100 -0.492 0.000 0.767 23 G HN 0.282 nan 8.290 nan 0.000 0.550 24 T N 1.496 115.859 114.554 -0.317 0.000 2.701 24 T HA -0.024 4.325 4.350 -0.002 0.000 0.263 24 T C 2.432 177.077 174.700 -0.091 0.000 1.040 24 T CA 0.950 62.952 62.100 -0.163 0.000 1.147 24 T CB -0.241 68.538 68.868 -0.148 0.000 0.865 24 T HN 0.158 nan 8.240 nan 0.000 0.426 25 L N -0.252 120.907 121.223 -0.106 0.000 2.046 25 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 25 L C 2.466 179.368 176.870 0.054 0.000 1.077 25 L CA 1.600 56.420 54.840 -0.033 0.000 0.747 25 L CB -0.727 41.303 42.059 -0.048 0.000 0.896 25 L HN 0.265 nan 8.230 nan 0.000 0.432 26 Y N 0.559 120.806 120.300 -0.089 0.000 2.181 26 Y HA -0.243 4.306 4.550 -0.002 0.000 0.288 26 Y C 2.380 178.400 175.900 0.201 0.000 1.146 26 Y CA 1.179 59.281 58.100 0.003 0.000 1.164 26 Y CB -0.330 38.095 38.460 -0.059 0.000 0.982 26 Y HN -0.043 nan 8.280 nan 0.000 0.515 27 F N -0.362 119.576 119.950 -0.021 0.000 2.146 27 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 27 F C 2.560 178.359 175.800 -0.001 0.000 1.096 27 F CA 0.768 58.763 58.000 -0.007 0.000 1.275 27 F CB -1.386 37.689 39.000 0.124 0.000 1.008 27 F HN 0.132 nan 8.300 nan 0.000 0.480 28 L N -0.259 121.081 121.223 0.195 0.000 2.012 28 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 28 L C 2.258 179.125 176.870 -0.006 0.000 1.073 28 L CA 1.434 56.325 54.840 0.084 0.000 0.748 28 L CB -0.433 41.656 42.059 0.050 0.000 0.891 28 L HN -0.024 nan 8.230 nan 0.000 0.431 29 V N 0.213 120.118 119.914 -0.014 0.000 2.307 29 V HA -0.297 3.822 4.120 -0.002 0.000 0.245 29 V C 2.571 178.592 176.094 -0.121 0.000 1.045 29 V CA 2.101 64.376 62.300 -0.042 0.000 1.024 29 V CB -0.572 31.259 31.823 0.012 0.000 0.651 29 V HN 0.464 nan 8.190 nan 0.000 0.449 30 K N 0.163 120.444 120.400 -0.197 0.000 2.148 30 K HA -0.107 4.212 4.320 -0.002 0.000 0.204 30 K C 2.073 178.315 176.600 -0.596 0.000 1.050 30 K CA 1.429 57.533 56.287 -0.304 0.000 0.942 30 K CB -0.424 31.877 32.500 -0.331 0.000 0.724 30 K HN 0.501 nan 8.250 nan 0.000 0.446 31 G N 0.462 108.872 108.800 -0.649 0.000 2.430 31 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.216 31 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.216 31 G C 1.258 175.891 174.900 -0.445 0.000 1.146 31 G CA 0.237 44.765 45.100 -0.954 0.000 0.793 31 G HN 0.213 nan 8.290 nan 0.000 0.537 32 M N 1.142 120.598 119.600 -0.240 0.000 2.561 32 M HA 0.179 4.658 4.480 -0.002 0.000 0.238 32 M C 2.307 178.535 176.300 -0.121 0.000 1.131 32 M CA 0.429 55.647 55.300 -0.136 0.000 1.046 32 M CB 0.668 33.224 32.600 -0.075 0.000 1.532 32 M HN 0.265 nan 8.290 nan 0.000 0.497 33 G N -0.173 108.530 108.800 -0.161 0.000 2.656 33 G HA2 0.124 4.082 3.960 -0.002 0.000 0.211 33 G HA3 0.124 4.082 3.960 -0.002 0.000 0.211 33 G C 0.515 175.358 174.900 -0.095 0.000 1.137 33 G CA -0.115 44.922 45.100 -0.104 0.000 0.802 33 G HN 0.179 nan 8.290 nan 0.000 0.527 34 V N 2.012 121.829 119.914 -0.162 0.000 2.637 34 V HA 0.228 4.347 4.120 -0.002 0.000 0.296 34 V C 1.516 177.582 176.094 -0.048 0.000 1.046 34 V CA 0.872 63.111 62.300 -0.102 0.000 1.066 34 V CB 1.608 33.309 31.823 -0.203 0.000 0.968 34 V HN 0.422 nan 8.190 nan 0.000 0.483 35 S N 1.752 117.460 115.700 0.013 0.000 2.506 35 S HA 0.060 4.529 4.470 -0.002 0.000 0.219 35 S C 0.563 175.187 174.600 0.040 0.000 1.031 35 S CA -0.148 58.066 58.200 0.022 0.000 0.911 35 S CB -0.071 63.148 63.200 0.033 0.000 0.812 35 S HN 0.777 nan 8.310 nan 0.000 0.497 36 D N 3.660 124.102 120.400 0.071 0.000 2.487 36 D HA 0.216 4.855 4.640 -0.002 0.000 0.243 36 D C -1.602 174.718 176.300 0.034 0.000 1.154 36 D CA -1.565 52.484 54.000 0.081 0.000 0.876 36 D CB 1.106 41.989 40.800 0.138 0.000 1.161 36 D HN 0.011 nan 8.370 nan 0.000 0.478 37 P HA -0.110 nan 4.420 nan 0.000 0.215 37 P C 0.500 177.807 177.300 0.012 0.000 1.157 37 P CA 1.181 64.293 63.100 0.019 0.000 0.868 37 P CB 0.227 31.938 31.700 0.019 0.000 0.788 38 D N -1.154 119.263 120.400 0.028 0.000 2.117 38 D HA -0.082 4.557 4.640 -0.002 0.000 0.198 38 D C 2.052 178.415 176.300 0.105 0.000 0.982 38 D CA 1.276 55.301 54.000 0.041 0.000 0.828 38 D CB -0.534 40.328 40.800 0.103 0.000 0.967 38 D HN -0.009 nan 8.370 nan 0.000 0.464 39 A N 0.673 123.506 122.820 0.021 0.000 1.933 39 A HA -0.187 4.131 4.320 -0.002 0.000 0.218 39 A C 2.009 179.707 177.584 0.190 0.000 1.175 39 A CA 1.150 53.172 52.037 -0.026 0.000 0.628 39 A CB -0.251 18.492 19.000 -0.427 0.000 0.814 39 A HN -0.023 nan 8.150 nan 0.000 0.444 40 K N 0.084 120.545 120.400 0.103 0.000 2.063 40 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 40 K C 2.034 178.695 176.600 0.101 0.000 1.048 40 K CA 1.778 58.127 56.287 0.104 0.000 0.928 40 K CB -0.382 32.135 32.500 0.029 0.000 0.713 40 K HN 0.637 nan 8.250 nan 0.000 0.442 41 K N -0.132 120.277 120.400 0.014 0.000 2.009 41 K HA -0.151 4.168 4.320 -0.002 0.000 0.210 41 K C 2.147 178.687 176.600 -0.100 0.000 1.049 41 K CA 1.635 57.864 56.287 -0.096 0.000 0.929 41 K CB -0.229 32.130 32.500 -0.236 0.000 0.714 41 K HN -0.053 nan 8.250 nan 0.000 0.440 42 F N -0.256 119.667 119.950 -0.044 0.000 2.171 42 F HA -0.142 4.384 4.527 -0.002 0.000 0.300 42 F C 2.044 177.756 175.800 -0.146 0.000 1.090 42 F CA 1.096 59.031 58.000 -0.108 0.000 1.293 42 F CB -0.496 38.376 39.000 -0.213 0.000 1.013 42 F HN 0.090 nan 8.300 nan 0.000 0.486 43 Y N -0.283 120.068 120.300 0.085 0.000 2.200 43 Y HA -0.133 4.416 4.550 -0.002 0.000 0.290 43 Y C 2.467 178.383 175.900 0.027 0.000 1.137 43 Y CA 1.054 59.157 58.100 0.003 0.000 1.163 43 Y CB -0.930 37.510 38.460 -0.033 0.000 0.988 43 Y HN 0.003 nan 8.280 nan 0.000 0.518 44 A N -0.210 122.719 122.820 0.181 0.000 1.930 44 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 44 A C 2.208 179.855 177.584 0.104 0.000 1.175 44 A CA 1.590 53.698 52.037 0.119 0.000 0.627 44 A CB -0.901 18.140 19.000 0.068 0.000 0.815 44 A HN 0.473 nan 8.150 nan 0.000 0.443 45 I N -0.634 119.987 120.570 0.086 0.000 2.233 45 I HA -0.165 4.004 4.170 -0.002 0.000 0.243 45 I C 2.319 178.510 176.117 0.123 0.000 1.093 45 I CA 1.665 63.019 61.300 0.090 0.000 1.380 45 I CB -0.582 37.460 38.000 0.070 0.000 1.067 45 I HN 0.217 nan 8.210 nan 0.000 0.413 46 T N -0.298 114.324 114.554 0.113 0.000 2.962 46 T HA -0.094 4.255 4.350 -0.002 0.000 0.270 46 T C 1.795 176.640 174.700 0.243 0.000 1.088 46 T CA 1.459 63.624 62.100 0.109 0.000 1.127 46 T CB -0.209 68.592 68.868 -0.112 0.000 0.883 46 T HN 0.339 nan 8.240 nan 0.000 0.493 47 T N 2.011 116.723 114.554 0.262 0.000 2.937 47 T HA 0.117 4.466 4.350 -0.002 0.000 0.260 47 T C 1.814 176.662 174.700 0.246 0.000 1.051 47 T CA 0.257 62.577 62.100 0.366 0.000 1.141 47 T CB -0.264 68.779 68.868 0.292 0.000 0.879 47 T HN 0.147 nan 8.240 nan 0.000 0.459 48 L N 1.781 123.112 121.223 0.180 0.000 2.083 48 L HA 0.008 4.346 4.340 -0.002 0.000 0.209 48 L C 2.286 179.251 176.870 0.159 0.000 1.083 48 L CA 1.388 56.311 54.840 0.139 0.000 0.752 48 L CB -0.850 41.274 42.059 0.108 0.000 0.899 48 L HN 0.040 nan 8.230 nan 0.000 0.433 49 V N 1.545 121.568 119.914 0.183 0.000 2.233 49 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 49 V C -0.203 176.018 176.094 0.211 0.000 1.050 49 V CA 2.524 64.937 62.300 0.188 0.000 1.010 49 V CB -1.973 29.951 31.823 0.169 0.000 0.637 49 V HN 0.442 nan 8.190 nan 0.000 0.444 50 P HA -0.044 nan 4.420 nan 0.000 0.229 50 P C 1.412 178.836 177.300 0.206 0.000 1.160 50 P CA 1.705 64.932 63.100 0.212 0.000 0.777 50 P CB 0.083 31.888 31.700 0.175 0.000 0.814 51 A N 0.406 123.331 122.820 0.176 0.000 1.898 51 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 51 A C 2.276 179.992 177.584 0.221 0.000 1.181 51 A CA 1.180 53.315 52.037 0.163 0.000 0.620 51 A CB -1.438 17.627 19.000 0.108 0.000 0.819 51 A HN 0.116 nan 8.150 nan 0.000 0.442 52 I N -0.261 120.416 120.570 0.178 0.000 2.252 52 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 52 I C 2.927 179.151 176.117 0.178 0.000 1.102 52 I CA 0.997 62.386 61.300 0.149 0.000 1.385 52 I CB -0.276 37.810 38.000 0.143 0.000 1.064 52 I HN 0.326 nan 8.210 nan 0.000 0.414 53 A N 0.682 123.641 122.820 0.231 0.000 1.933 53 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 53 A C 2.245 180.039 177.584 0.351 0.000 1.175 53 A CA 1.393 53.602 52.037 0.286 0.000 0.628 53 A CB -0.970 18.231 19.000 0.334 0.000 0.814 53 A HN 0.467 nan 8.150 nan 0.000 0.444 54 F N 2.043 122.089 119.950 0.161 0.000 2.069 54 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 54 F C 2.743 178.614 175.800 0.118 0.000 1.113 54 F CA 2.724 60.798 58.000 0.124 0.000 1.214 54 F CB -0.828 38.210 39.000 0.064 0.000 0.978 54 F HN 0.334 nan 8.300 nan 0.000 0.474 55 T N -1.204 113.378 114.554 0.047 0.000 2.746 55 T HA -0.227 4.121 4.350 -0.002 0.000 0.267 55 T C 1.941 176.552 174.700 -0.147 0.000 1.039 55 T CA 1.635 63.667 62.100 -0.113 0.000 1.142 55 T CB -0.486 68.404 68.868 0.038 0.000 0.866 55 T HN 0.252 nan 8.240 nan 0.000 0.444 56 M N -0.118 119.433 119.600 -0.083 0.000 2.175 56 M HA 0.100 4.579 4.480 -0.002 0.000 0.264 56 M C 2.143 178.308 176.300 -0.225 0.000 1.063 56 M CA 1.200 56.398 55.300 -0.169 0.000 1.119 56 M CB -1.324 31.160 32.600 -0.193 0.000 1.377 56 M HN 0.326 nan 8.290 nan 0.000 0.415 57 Y N 0.257 120.442 120.300 -0.192 0.000 2.242 57 Y HA -0.118 4.431 4.550 -0.002 0.000 0.291 57 Y C 2.409 178.185 175.900 -0.208 0.000 1.137 57 Y CA 1.223 59.215 58.100 -0.180 0.000 1.181 57 Y CB -0.278 38.110 38.460 -0.119 0.000 0.989 57 Y HN 0.110 nan 8.280 nan 0.000 0.527 58 L N -1.365 119.754 121.223 -0.173 0.000 2.027 58 L HA -0.246 4.093 4.340 -0.002 0.000 0.206 58 L C 2.370 179.172 176.870 -0.113 0.000 1.074 58 L CA 1.418 56.119 54.840 -0.231 0.000 0.745 58 L CB -0.418 41.362 42.059 -0.465 0.000 0.898 58 L HN 0.132 nan 8.230 nan 0.000 0.433 59 S N -0.220 115.406 115.700 -0.122 0.000 2.359 59 S HA -0.240 4.229 4.470 -0.002 0.000 0.224 59 S C 1.878 176.502 174.600 0.040 0.000 1.035 59 S CA 1.762 59.934 58.200 -0.046 0.000 1.018 59 S CB -0.228 62.897 63.200 -0.124 0.000 0.876 59 S HN 0.363 nan 8.310 nan 0.000 0.448 60 M N 0.363 119.925 119.600 -0.062 0.000 2.117 60 M HA -0.083 4.396 4.480 -0.002 0.000 0.262 60 M C 2.239 178.558 176.300 0.032 0.000 1.065 60 M CA 1.063 56.342 55.300 -0.034 0.000 1.114 60 M CB -0.506 31.953 32.600 -0.235 0.000 1.361 60 M HN 0.272 nan 8.290 nan 0.000 0.408 61 L N 0.837 122.072 121.223 0.021 0.000 2.042 61 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 61 L C 1.817 178.717 176.870 0.050 0.000 1.076 61 L CA 1.846 56.727 54.840 0.069 0.000 0.749 61 L CB -0.440 41.658 42.059 0.065 0.000 0.893 61 L HN 0.274 nan 8.230 nan 0.000 0.432 62 L N -0.517 120.740 121.223 0.057 0.000 2.627 62 L HA 0.214 4.553 4.340 -0.002 0.000 0.233 62 L C 1.370 178.264 176.870 0.039 0.000 1.144 62 L CA 0.549 55.435 54.840 0.076 0.000 0.892 62 L CB -0.689 41.458 42.059 0.146 0.000 1.039 62 L HN 0.612 nan 8.230 nan 0.000 0.442 63 G N -1.539 107.259 108.800 -0.003 0.000 2.144 63 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 63 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 63 G C -0.143 174.537 174.900 -0.366 0.000 0.988 63 G CA -0.452 44.547 45.100 -0.169 0.000 0.659 63 G HN 0.244 nan 8.290 nan 0.000 0.522 64 Y N -0.771 119.502 120.300 -0.044 0.000 2.654 64 Y HA 0.534 5.083 4.550 -0.002 0.000 0.327 64 Y C 1.618 177.387 175.900 -0.218 0.000 1.122 64 Y CA 0.029 58.073 58.100 -0.093 0.000 1.227 64 Y CB 1.296 39.693 38.460 -0.105 0.000 1.370 64 Y HN 0.950 nan 8.280 nan 0.000 0.528 65 G N 0.520 109.148 108.800 -0.286 0.000 2.179 65 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.257 65 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.257 65 G C -0.873 173.639 174.900 -0.647 0.000 1.010 65 G CA 0.383 44.871 45.100 -1.020 0.000 0.736 65 G HN 0.478 nan 8.290 nan 0.000 0.513 66 L N 0.089 121.186 121.223 -0.209 0.000 2.386 66 L HA 0.927 5.265 4.340 -0.002 0.000 0.271 66 L C -0.220 176.692 176.870 0.070 0.000 0.993 66 L CA -0.101 54.632 54.840 -0.179 0.000 0.819 66 L CB 2.557 44.386 42.059 -0.384 0.000 1.294 66 L HN 0.200 nan 8.230 nan 0.000 0.414 67 T N 5.082 119.687 114.554 0.086 0.000 2.923 67 T HA 0.566 4.915 4.350 -0.002 0.000 0.311 67 T C -1.082 173.609 174.700 -0.015 0.000 1.183 67 T CA -0.677 61.472 62.100 0.082 0.000 1.020 67 T CB 0.913 69.870 68.868 0.148 0.000 1.165 67 T HN 0.509 nan 8.240 nan 0.000 0.482 68 M N 4.201 123.776 119.600 -0.042 0.000 2.084 68 M HA 0.406 4.885 4.480 -0.002 0.000 0.351 68 M C -0.609 175.655 176.300 -0.061 0.000 1.240 68 M CA -0.558 54.697 55.300 -0.074 0.000 1.083 68 M CB 0.537 33.087 32.600 -0.083 0.000 1.593 68 M HN 0.261 nan 8.290 nan 0.000 0.463 69 V N 7.244 127.120 119.914 -0.063 0.000 2.435 69 V HA 0.495 4.614 4.120 -0.002 0.000 0.290 69 V C -2.046 173.981 176.094 -0.111 0.000 1.030 69 V CA -1.408 60.888 62.300 -0.008 0.000 0.881 69 V CB 2.002 33.904 31.823 0.131 0.000 0.983 69 V HN 0.614 nan 8.190 nan 0.000 0.445 70 P HA 0.625 nan 4.420 nan 0.000 0.294 70 P C -1.237 176.057 177.300 -0.009 0.000 1.294 70 P CA -0.207 62.812 63.100 -0.134 0.000 0.827 70 P CB 1.233 32.896 31.700 -0.061 0.000 0.992 71 F N -2.108 117.754 119.950 -0.146 0.000 2.843 71 F HA 0.484 5.010 4.527 -0.002 0.000 0.323 71 F C 0.364 176.014 175.800 -0.250 0.000 1.142 71 F CA -0.224 57.656 58.000 -0.200 0.000 0.925 71 F CB -0.176 38.639 39.000 -0.308 0.000 1.277 71 F HN 0.576 nan 8.300 nan 0.000 0.446 72 G N 0.299 109.154 108.800 0.092 0.000 2.168 72 G HA2 0.254 4.213 3.960 -0.002 0.000 0.257 72 G HA3 0.254 4.213 3.960 -0.002 0.000 0.257 72 G C 1.619 176.540 174.900 0.035 0.000 0.997 72 G CA 1.309 46.496 45.100 0.146 0.000 0.708 72 G HN 3.015 nan 8.290 nan 0.000 0.520 73 G N -1.813 106.981 108.800 -0.009 0.000 2.179 73 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.260 73 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.260 73 G C 0.121 174.969 174.900 -0.087 0.000 0.977 73 G CA 1.231 46.315 45.100 -0.026 0.000 0.641 73 G HN 1.032 nan 8.290 nan 0.000 0.533 74 E N -0.748 119.343 120.200 -0.182 0.000 2.299 74 E HA 0.603 4.951 4.350 -0.002 0.000 0.260 74 E C -0.458 175.960 176.600 -0.303 0.000 0.944 74 E CA -0.982 55.282 56.400 -0.226 0.000 0.815 74 E CB 1.033 30.581 29.700 -0.253 0.000 1.252 74 E HN 0.099 nan 8.360 nan 0.000 0.418 75 Q N 1.253 120.906 119.800 -0.245 0.000 2.466 75 Q HA 0.265 4.604 4.340 -0.002 0.000 0.242 75 Q C -1.470 174.368 176.000 -0.271 0.000 1.046 75 Q CA -0.270 55.396 55.803 -0.228 0.000 0.841 75 Q CB -0.029 28.625 28.738 -0.141 0.000 1.193 75 Q HN 0.282 nan 8.270 nan 0.000 0.508 76 N N 4.289 122.746 118.700 -0.405 0.000 2.455 76 N HA 0.331 5.070 4.740 -0.002 0.000 0.280 76 N C -2.533 172.861 175.510 -0.194 0.000 1.055 76 N CA -1.479 51.354 53.050 -0.363 0.000 0.961 76 N CB 0.956 39.052 38.487 -0.653 0.000 1.121 76 N HN 0.311 nan 8.380 nan 0.000 0.476 77 P HA 0.155 nan 4.420 nan 0.000 0.279 77 P C -0.880 176.350 177.300 -0.117 0.000 1.318 77 P CA 0.014 63.024 63.100 -0.150 0.000 0.819 77 P CB 0.490 32.095 31.700 -0.158 0.000 0.927 78 I N 5.121 125.641 120.570 -0.083 0.000 2.354 78 I HA 0.191 4.360 4.170 -0.002 0.000 0.286 78 I C 0.154 176.291 176.117 0.034 0.000 1.007 78 I CA -1.218 60.103 61.300 0.034 0.000 1.167 78 I CB 0.436 38.504 38.000 0.113 0.000 1.320 78 I HN 0.280 nan 8.210 nan 0.000 0.458 79 Y N 6.364 126.724 120.300 0.100 0.000 2.620 79 Y HA 0.020 4.569 4.550 -0.002 0.000 0.352 79 Y C 1.330 177.256 175.900 0.042 0.000 1.140 79 Y CA -0.156 57.934 58.100 -0.017 0.000 1.529 79 Y CB 0.234 38.628 38.460 -0.110 0.000 1.321 79 Y HN 0.634 nan 8.280 nan 0.000 0.501 80 W N 0.859 122.245 121.300 0.144 0.000 2.678 80 W HA 0.063 4.721 4.660 -0.002 0.000 0.256 80 W C 1.084 177.666 176.519 0.105 0.000 1.280 80 W CA 0.809 58.267 57.345 0.190 0.000 1.345 80 W CB -0.811 28.690 29.460 0.069 0.000 1.118 80 W HN 0.526 nan 8.180 nan 0.000 0.629 81 A N 2.055 124.539 122.820 -0.561 0.000 2.024 81 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 81 A C 2.179 179.479 177.584 -0.473 0.000 1.164 81 A CA 1.441 53.091 52.037 -0.645 0.000 0.643 81 A CB -0.766 17.845 19.000 -0.648 0.000 0.806 81 A HN 0.338 nan 8.150 nan 0.000 0.451 82 R N -1.770 118.373 120.500 -0.595 0.000 2.096 82 R HA -0.168 4.170 4.340 -0.002 0.000 0.235 82 R C 1.622 177.061 176.300 -1.435 0.000 1.127 82 R CA 1.837 57.199 56.100 -1.232 0.000 0.968 82 R CB -0.414 28.941 30.300 -1.576 0.000 0.861 82 R HN 0.741 nan 8.270 nan 0.000 0.440 83 Y N -0.537 119.436 120.300 -0.545 0.000 2.475 83 Y HA 0.059 4.608 4.550 -0.002 0.000 0.289 83 Y C 2.277 178.113 175.900 -0.106 0.000 1.121 83 Y CA 0.557 58.535 58.100 -0.204 0.000 1.257 83 Y CB -0.024 38.449 38.460 0.022 0.000 1.026 83 Y HN 0.085 nan 8.280 nan 0.000 0.555 84 A N -0.321 122.524 122.820 0.042 0.000 2.016 84 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 84 A C 1.919 179.596 177.584 0.155 0.000 1.162 84 A CA 1.505 53.630 52.037 0.147 0.000 0.662 84 A CB -0.379 18.736 19.000 0.191 0.000 0.812 84 A HN 0.392 nan 8.150 nan 0.000 0.450 85 D N -0.746 119.607 120.400 -0.080 0.000 2.107 85 D HA -0.154 4.484 4.640 -0.002 0.000 0.204 85 D C 1.671 178.043 176.300 0.119 0.000 0.978 85 D CA 1.120 55.104 54.000 -0.027 0.000 0.852 85 D CB -0.342 40.275 40.800 -0.306 0.000 1.008 85 D HN 0.494 nan 8.370 nan 0.000 0.458 86 W N 0.933 122.176 121.300 -0.094 0.000 2.392 86 W HA -0.069 4.590 4.660 -0.001 0.000 0.279 86 W C 2.263 178.674 176.519 -0.180 0.000 1.225 86 W CA -0.049 57.190 57.345 -0.177 0.000 1.233 86 W CB -1.436 27.836 29.460 -0.314 0.000 1.122 86 W HN 0.128 nan 8.180 nan 0.000 0.561 87 L N -0.321 120.880 121.223 -0.035 0.000 2.079 87 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 87 L C 1.894 178.491 176.870 -0.455 0.000 1.081 87 L CA 2.042 56.682 54.840 -0.334 0.000 0.752 87 L CB -0.826 40.848 42.059 -0.642 0.000 0.896 87 L HN -0.171 nan 8.230 nan 0.000 0.433 88 F N -1.955 118.054 119.950 0.099 0.000 2.559 88 F HA 0.100 4.625 4.527 -0.002 0.000 0.286 88 F C 2.447 178.301 175.800 0.089 0.000 1.108 88 F CA 0.805 58.856 58.000 0.086 0.000 1.436 88 F CB -1.262 37.783 39.000 0.075 0.000 1.130 88 F HN 0.095 nan 8.300 nan 0.000 0.584 89 T N -2.595 112.115 114.554 0.261 0.000 2.896 89 T HA -0.120 4.229 4.350 -0.002 0.000 0.263 89 T C 2.042 176.809 174.700 0.111 0.000 1.050 89 T CA 1.561 63.774 62.100 0.190 0.000 1.140 89 T CB -1.093 67.900 68.868 0.210 0.000 0.877 89 T HN 0.314 nan 8.240 nan 0.000 0.457 90 T N 0.740 115.328 114.554 0.055 0.000 2.777 90 T HA 0.029 4.378 4.350 -0.002 0.000 0.266 90 T C -0.169 174.637 174.700 0.176 0.000 1.040 90 T CA 0.934 63.062 62.100 0.046 0.000 1.141 90 T CB -1.630 67.123 68.868 -0.192 0.000 0.868 90 T HN 0.356 nan 8.240 nan 0.000 0.444 91 P HA 0.076 nan 4.420 nan 0.000 0.219 91 P C 1.761 179.137 177.300 0.128 0.000 1.150 91 P CA 0.702 63.881 63.100 0.132 0.000 0.814 91 P CB -0.235 31.526 31.700 0.103 0.000 0.787 92 L N -1.023 120.276 121.223 0.127 0.000 2.093 92 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 92 L C 2.784 179.707 176.870 0.088 0.000 1.085 92 L CA 1.114 56.021 54.840 0.112 0.000 0.755 92 L CB -0.808 41.324 42.059 0.122 0.000 0.904 92 L HN -0.100 nan 8.230 nan 0.000 0.435 93 L N -1.179 120.076 121.223 0.052 0.000 2.093 93 L HA -0.214 4.124 4.340 -0.002 0.000 0.208 93 L C 2.446 179.346 176.870 0.050 0.000 1.085 93 L CA 0.572 55.368 54.840 -0.072 0.000 0.755 93 L CB -0.364 41.605 42.059 -0.151 0.000 0.904 93 L HN 0.229 nan 8.230 nan 0.000 0.435 94 L N -0.572 120.706 121.223 0.092 0.000 2.083 94 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 94 L C 2.352 179.320 176.870 0.164 0.000 1.083 94 L CA 1.475 56.360 54.840 0.074 0.000 0.752 94 L CB -1.020 41.075 42.059 0.061 0.000 0.899 94 L HN 0.189 nan 8.230 nan 0.000 0.433 95 L N -0.465 120.848 121.223 0.150 0.000 2.017 95 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 95 L C 2.175 179.151 176.870 0.176 0.000 1.073 95 L CA 1.813 56.739 54.840 0.144 0.000 0.745 95 L CB -0.969 41.147 42.059 0.096 0.000 0.894 95 L HN 0.247 nan 8.230 nan 0.000 0.432 96 D N -0.424 120.111 120.400 0.225 0.000 2.116 96 D HA -0.221 4.418 4.640 -0.002 0.000 0.193 96 D C 2.322 178.881 176.300 0.431 0.000 0.998 96 D CA 1.796 56.014 54.000 0.363 0.000 0.836 96 D CB -0.181 40.917 40.800 0.498 0.000 0.951 96 D HN 0.388 nan 8.370 nan 0.000 0.449 97 L N 0.339 121.819 121.223 0.429 0.000 2.083 97 L HA -0.138 4.201 4.340 -0.002 0.000 0.209 97 L C 2.515 179.629 176.870 0.407 0.000 1.083 97 L CA 1.063 56.183 54.840 0.467 0.000 0.752 97 L CB -0.328 42.029 42.059 0.497 0.000 0.899 97 L HN -0.023 nan 8.230 nan 0.000 0.433 98 A N -0.082 123.000 122.820 0.437 0.000 1.969 98 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 98 A C 2.206 179.772 177.584 -0.030 0.000 1.169 98 A CA 1.110 53.259 52.037 0.186 0.000 0.635 98 A CB -0.517 18.648 19.000 0.275 0.000 0.810 98 A HN 0.364 nan 8.150 nan 0.000 0.445 99 L N -1.194 120.069 121.223 0.067 0.000 2.217 99 L HA -0.104 4.235 4.340 -0.002 0.000 0.211 99 L C 2.414 179.371 176.870 0.144 0.000 1.107 99 L CA 0.444 55.292 54.840 0.013 0.000 0.783 99 L CB -0.396 41.557 42.059 -0.176 0.000 0.919 99 L HN 0.338 nan 8.230 nan 0.000 0.442 100 L N -0.110 121.248 121.223 0.226 0.000 2.093 100 L HA -0.113 4.225 4.340 -0.002 0.000 0.208 100 L C 2.135 178.952 176.870 -0.088 0.000 1.085 100 L CA 1.592 56.514 54.840 0.138 0.000 0.755 100 L CB -0.152 41.968 42.059 0.101 0.000 0.904 100 L HN 0.206 nan 8.230 nan 0.000 0.435 101 V N -4.291 115.459 119.914 -0.272 0.000 3.621 101 V HA 0.275 4.393 4.120 -0.002 0.000 0.285 101 V C 0.631 176.526 176.094 -0.332 0.000 1.346 101 V CA 0.461 62.517 62.300 -0.407 0.000 1.104 101 V CB -0.562 30.815 31.823 -0.743 0.000 0.913 101 V HN 0.529 nan 8.190 nan 0.000 0.432 102 D N 0.499 120.754 120.400 -0.241 0.000 2.746 102 D HA -0.144 4.495 4.640 -0.002 0.000 0.236 102 D C 0.475 176.620 176.300 -0.257 0.000 1.129 102 D CA 0.786 54.671 54.000 -0.190 0.000 0.691 102 D CB -1.125 39.593 40.800 -0.136 0.000 1.077 102 D HN 1.183 nan 8.370 nan 0.000 0.432 103 A N 0.599 123.187 122.820 -0.385 0.000 2.492 103 A HA 0.309 4.627 4.320 -0.002 0.000 0.236 103 A C 0.601 178.069 177.584 -0.193 0.000 1.078 103 A CA 0.434 52.208 52.037 -0.439 0.000 0.773 103 A CB 0.392 18.996 19.000 -0.660 0.000 1.023 103 A HN 0.380 nan 8.150 nan 0.000 0.504 104 D N 0.098 120.424 120.400 -0.125 0.000 2.312 104 D HA 0.130 4.769 4.640 -0.002 0.000 0.248 104 D C 1.028 177.323 176.300 -0.008 0.000 1.086 104 D CA -0.195 53.773 54.000 -0.052 0.000 0.948 104 D CB 1.073 41.855 40.800 -0.030 0.000 1.162 104 D HN 0.716 nan 8.370 nan 0.000 0.446 105 Q N 1.180 120.981 119.800 0.001 0.000 2.152 105 Q HA -0.153 4.186 4.340 -0.002 0.000 0.206 105 Q C 1.879 177.906 176.000 0.045 0.000 0.985 105 Q CA 1.927 57.743 55.803 0.022 0.000 0.863 105 Q CB -0.287 28.460 28.738 0.014 0.000 0.904 105 Q HN 0.723 nan 8.270 nan 0.000 0.422 106 G N -0.791 108.035 108.800 0.044 0.000 2.422 106 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 106 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 106 G C 1.318 176.275 174.900 0.096 0.000 1.146 106 G CA 1.282 46.418 45.100 0.061 0.000 0.769 106 G HN 0.371 nan 8.290 nan 0.000 0.547 107 T N 1.303 115.921 114.554 0.108 0.000 2.737 107 T HA -0.013 4.335 4.350 -0.002 0.000 0.265 107 T C 2.395 177.217 174.700 0.204 0.000 1.038 107 T CA 0.930 63.137 62.100 0.177 0.000 1.144 107 T CB -0.125 68.868 68.868 0.208 0.000 0.866 107 T HN 0.254 nan 8.240 nan 0.000 0.434 108 I N 0.764 121.436 120.570 0.170 0.000 2.179 108 I HA -0.120 4.049 4.170 -0.002 0.000 0.242 108 I C 2.450 178.645 176.117 0.130 0.000 1.088 108 I CA 1.068 62.468 61.300 0.166 0.000 1.357 108 I CB -0.399 37.673 38.000 0.119 0.000 1.051 108 I HN 0.180 nan 8.210 nan 0.000 0.409 109 L N 0.738 122.024 121.223 0.105 0.000 2.012 109 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 109 L C 2.743 179.678 176.870 0.107 0.000 1.073 109 L CA 1.868 56.763 54.840 0.090 0.000 0.748 109 L CB -0.349 41.752 42.059 0.070 0.000 0.891 109 L HN 0.275 nan 8.230 nan 0.000 0.431 110 A N -0.543 122.357 122.820 0.133 0.000 1.969 110 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 110 A C 2.164 179.884 177.584 0.227 0.000 1.169 110 A CA 1.151 53.292 52.037 0.173 0.000 0.635 110 A CB -0.522 18.610 19.000 0.220 0.000 0.810 110 A HN 0.475 nan 8.150 nan 0.000 0.445 111 L N -0.633 120.701 121.223 0.185 0.000 2.056 111 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 111 L C 2.494 179.443 176.870 0.133 0.000 1.078 111 L CA 1.014 55.937 54.840 0.137 0.000 0.749 111 L CB -0.293 41.799 42.059 0.054 0.000 0.901 111 L HN 0.263 nan 8.230 nan 0.000 0.433 112 V N -0.366 119.619 119.914 0.119 0.000 2.453 112 V HA -0.150 3.969 4.120 -0.002 0.000 0.247 112 V C 2.561 178.709 176.094 0.090 0.000 1.048 112 V CA 1.778 64.139 62.300 0.102 0.000 1.049 112 V CB -1.078 30.800 31.823 0.092 0.000 0.672 112 V HN 0.557 nan 8.190 nan 0.000 0.457 113 G N -0.152 108.703 108.800 0.092 0.000 2.421 113 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 113 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 113 G C 1.775 176.719 174.900 0.073 0.000 1.171 113 G CA 1.028 46.169 45.100 0.069 0.000 0.775 113 G HN 0.588 nan 8.290 nan 0.000 0.543 114 A N 0.667 123.559 122.820 0.121 0.000 1.933 114 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 114 A C 2.111 179.768 177.584 0.122 0.000 1.175 114 A CA 2.055 54.177 52.037 0.142 0.000 0.628 114 A CB -0.530 18.676 19.000 0.344 0.000 0.814 114 A HN 0.370 nan 8.150 nan 0.000 0.444 115 D N -0.329 120.147 120.400 0.127 0.000 2.144 115 D HA -0.103 4.536 4.640 -0.002 0.000 0.199 115 D C 2.045 178.375 176.300 0.051 0.000 0.984 115 D CA 1.501 55.564 54.000 0.106 0.000 0.834 115 D CB -0.313 40.561 40.800 0.125 0.000 0.955 115 D HN 0.363 nan 8.370 nan 0.000 0.465 116 G N 0.982 109.807 108.800 0.041 0.000 2.418 116 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 116 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 116 G C 1.971 176.878 174.900 0.011 0.000 1.158 116 G CA 0.460 45.567 45.100 0.012 0.000 0.771 116 G HN 0.328 nan 8.290 nan 0.000 0.545 117 I N 0.320 120.904 120.570 0.023 0.000 2.179 117 I HA -0.179 3.989 4.170 -0.002 0.000 0.242 117 I C 2.781 178.913 176.117 0.024 0.000 1.088 117 I CA 1.305 62.618 61.300 0.023 0.000 1.357 117 I CB -0.209 37.803 38.000 0.020 0.000 1.051 117 I HN 0.231 nan 8.210 nan 0.000 0.409 118 M N 0.840 120.453 119.600 0.022 0.000 2.073 118 M HA -0.262 4.217 4.480 -0.002 0.000 0.258 118 M C 2.202 178.513 176.300 0.019 0.000 1.070 118 M CA 2.108 57.409 55.300 0.002 0.000 1.103 118 M CB -0.022 32.577 32.600 -0.002 0.000 1.321 118 M HN 0.104 nan 8.290 nan 0.000 0.405 119 I N 0.049 120.643 120.570 0.041 0.000 2.353 119 I HA -0.090 4.079 4.170 -0.002 0.000 0.248 119 I C 2.641 178.815 176.117 0.095 0.000 1.119 119 I CA 1.396 62.776 61.300 0.132 0.000 1.417 119 I CB -2.264 35.803 38.000 0.111 0.000 1.078 119 I HN 0.438 nan 8.210 nan 0.000 0.421 120 G N 1.466 110.273 108.800 0.012 0.000 2.453 120 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.215 120 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.215 120 G C 1.720 176.552 174.900 -0.114 0.000 1.201 120 G CA 1.748 46.814 45.100 -0.058 0.000 0.784 120 G HN 0.450 nan 8.290 nan 0.000 0.545 121 T N -0.828 113.706 114.554 -0.033 0.000 2.833 121 T HA 0.068 4.417 4.350 -0.002 0.000 0.269 121 T C 2.406 177.098 174.700 -0.012 0.000 1.054 121 T CA 1.589 63.701 62.100 0.019 0.000 1.135 121 T CB -0.602 68.446 68.868 0.300 0.000 0.869 121 T HN 0.283 nan 8.240 nan 0.000 0.466 122 G N 1.656 110.460 108.800 0.006 0.000 2.459 122 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.217 122 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.217 122 G C 1.426 176.290 174.900 -0.060 0.000 1.183 122 G CA 1.001 46.139 45.100 0.063 0.000 0.776 122 G HN 0.474 nan 8.290 nan 0.000 0.552 123 L N 0.698 121.704 121.223 -0.361 0.000 2.027 123 L HA 0.030 4.368 4.340 -0.002 0.000 0.206 123 L C 2.969 179.593 176.870 -0.410 0.000 1.074 123 L CA 1.318 55.727 54.840 -0.719 0.000 0.745 123 L CB -0.552 41.151 42.059 -0.592 0.000 0.898 123 L HN 0.082 nan 8.230 nan 0.000 0.433 124 V N 0.173 119.831 119.914 -0.428 0.000 2.324 124 V HA -0.281 3.837 4.120 -0.002 0.000 0.250 124 V C 2.568 178.365 176.094 -0.495 0.000 1.060 124 V CA 1.949 63.882 62.300 -0.611 0.000 1.042 124 V CB -1.588 29.549 31.823 -1.144 0.000 0.650 124 V HN 0.655 nan 8.190 nan 0.000 0.450 125 G N -0.793 107.863 108.800 -0.240 0.000 2.408 125 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.217 125 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.217 125 G C 1.689 176.746 174.900 0.261 0.000 1.150 125 G CA 0.834 46.034 45.100 0.168 0.000 0.776 125 G HN 0.625 nan 8.290 nan 0.000 0.542 126 A N 0.103 123.076 122.820 0.255 0.000 2.067 126 A HA 0.255 4.574 4.320 -0.002 0.000 0.219 126 A C 2.231 179.831 177.584 0.026 0.000 1.158 126 A CA 0.821 52.974 52.037 0.194 0.000 0.661 126 A CB -0.174 18.927 19.000 0.167 0.000 0.801 126 A HN 0.372 nan 8.150 nan 0.000 0.452 127 L N -1.067 120.121 121.223 -0.059 0.000 2.513 127 L HA 0.061 4.400 4.340 -0.002 0.000 0.222 127 L C 0.526 177.372 176.870 -0.040 0.000 1.096 127 L CA -0.102 54.697 54.840 -0.068 0.000 0.857 127 L CB -0.393 41.573 42.059 -0.155 0.000 1.026 127 L HN 0.085 nan 8.230 nan 0.000 0.469 128 T N 1.074 115.601 114.554 -0.045 0.000 2.933 128 T HA -0.043 4.306 4.350 -0.002 0.000 0.306 128 T C 1.168 175.892 174.700 0.040 0.000 1.045 128 T CA 0.521 62.638 62.100 0.028 0.000 1.143 128 T CB 0.824 69.782 68.868 0.148 0.000 1.003 128 T HN 0.233 nan 8.240 nan 0.000 0.540 129 K N 1.357 121.816 120.400 0.100 0.000 2.356 129 K HA 0.143 4.462 4.320 -0.002 0.000 0.195 129 K C 0.201 176.885 176.600 0.140 0.000 1.037 129 K CA 0.161 56.529 56.287 0.134 0.000 1.014 129 K CB 0.573 33.140 32.500 0.113 0.000 0.815 129 K HN 0.311 nan 8.250 nan 0.000 0.507 130 V N 2.650 122.653 119.914 0.149 0.000 2.368 130 V HA -0.022 4.097 4.120 -0.002 0.000 0.266 130 V C 0.824 176.982 176.094 0.106 0.000 1.045 130 V CA -0.355 62.014 62.300 0.115 0.000 0.899 130 V CB 0.388 32.262 31.823 0.085 0.000 1.006 130 V HN 0.178 nan 8.190 nan 0.000 0.470 131 Y N 4.762 125.050 120.300 -0.019 0.000 2.040 131 Y HA -0.329 4.220 4.550 -0.002 0.000 0.275 131 Y C 2.748 178.668 175.900 0.032 0.000 1.171 131 Y CA 2.315 60.382 58.100 -0.055 0.000 1.123 131 Y CB -0.609 37.915 38.460 0.107 0.000 0.963 131 Y HN 0.757 nan 8.280 nan 0.000 0.493 132 S N -0.896 114.933 115.700 0.215 0.000 2.383 132 S HA -0.251 4.217 4.470 -0.002 0.000 0.229 132 S C 1.894 176.664 174.600 0.283 0.000 1.030 132 S CA 1.570 59.886 58.200 0.194 0.000 1.002 132 S CB -1.237 61.932 63.200 -0.051 0.000 0.829 132 S HN 0.442 nan 8.310 nan 0.000 0.467 133 Y N 2.240 122.664 120.300 0.208 0.000 2.439 133 Y HA 0.208 4.757 4.550 -0.002 0.000 0.292 133 Y C 2.564 178.604 175.900 0.232 0.000 1.130 133 Y CA -0.164 58.035 58.100 0.165 0.000 1.254 133 Y CB -0.668 37.891 38.460 0.165 0.000 1.000 133 Y HN 0.261 nan 8.280 nan 0.000 0.554 134 R N -0.996 119.687 120.500 0.304 0.000 2.105 134 R HA -0.169 4.170 4.340 -0.002 0.000 0.239 134 R C 1.705 178.121 176.300 0.193 0.000 1.135 134 R CA 1.688 57.896 56.100 0.179 0.000 0.967 134 R CB -0.564 29.602 30.300 -0.222 0.000 0.861 134 R HN 0.262 nan 8.270 nan 0.000 0.442 135 F N -0.422 119.757 119.950 0.381 0.000 2.456 135 F HA -0.066 4.460 4.527 -0.002 0.000 0.298 135 F C 2.200 178.204 175.800 0.340 0.000 1.104 135 F CA 0.445 58.661 58.000 0.361 0.000 1.435 135 F CB -0.296 38.821 39.000 0.195 0.000 1.078 135 F HN -0.225 nan 8.300 nan 0.000 0.546 136 V N -1.272 118.847 119.914 0.341 0.000 2.307 136 V HA -0.284 3.835 4.120 -0.002 0.000 0.245 136 V C 2.031 178.103 176.094 -0.038 0.000 1.045 136 V CA 1.631 63.979 62.300 0.080 0.000 1.024 136 V CB -0.806 30.946 31.823 -0.119 0.000 0.651 136 V HN 0.394 nan 8.190 nan 0.000 0.449 137 W N -1.077 120.297 121.300 0.122 0.000 2.358 137 W HA -0.187 4.472 4.660 -0.002 0.000 0.303 137 W C 2.459 178.955 176.519 -0.040 0.000 1.208 137 W CA 1.202 58.563 57.345 0.027 0.000 1.274 137 W CB -0.563 28.916 29.460 0.030 0.000 1.138 137 W HN 0.383 nan 8.180 nan 0.000 0.515 138 W N 1.320 122.610 121.300 -0.017 0.000 2.335 138 W HA -0.272 4.386 4.660 -0.002 0.000 0.311 138 W C 2.363 178.798 176.519 -0.140 0.000 1.213 138 W CA 3.078 60.216 57.345 -0.345 0.000 1.274 138 W CB -0.851 28.299 29.460 -0.517 0.000 1.148 138 W HN -0.128 nan 8.180 nan 0.000 0.498 139 A N 0.599 123.395 122.820 -0.040 0.000 1.883 139 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 139 A C 2.075 179.475 177.584 -0.306 0.000 1.186 139 A CA 2.309 54.178 52.037 -0.279 0.000 0.624 139 A CB -1.106 17.932 19.000 0.063 0.000 0.822 139 A HN 0.442 nan 8.150 nan 0.000 0.444 140 I N -0.861 119.609 120.570 -0.167 0.000 2.252 140 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 140 I C 2.825 178.860 176.117 -0.138 0.000 1.102 140 I CA 1.457 62.681 61.300 -0.126 0.000 1.385 140 I CB -0.347 37.615 38.000 -0.063 0.000 1.064 140 I HN 0.427 nan 8.210 nan 0.000 0.414 141 S N 0.317 115.920 115.700 -0.162 0.000 2.370 141 S HA -0.201 4.268 4.470 -0.002 0.000 0.226 141 S C 2.068 176.511 174.600 -0.262 0.000 1.033 141 S CA 2.343 60.437 58.200 -0.177 0.000 1.011 141 S CB -0.343 62.733 63.200 -0.208 0.000 0.852 141 S HN 0.435 nan 8.310 nan 0.000 0.457 142 T N 1.935 116.200 114.554 -0.481 0.000 2.777 142 T HA 0.064 4.413 4.350 -0.002 0.000 0.266 142 T C 2.096 176.657 174.700 -0.232 0.000 1.040 142 T CA 1.247 63.075 62.100 -0.454 0.000 1.141 142 T CB -0.711 67.656 68.868 -0.835 0.000 0.868 142 T HN 0.529 nan 8.240 nan 0.000 0.444 143 A N 1.431 124.125 122.820 -0.211 0.000 1.972 143 A HA 0.134 4.453 4.320 -0.002 0.000 0.219 143 A C 2.606 180.176 177.584 -0.023 0.000 1.169 143 A CA 1.783 53.758 52.037 -0.103 0.000 0.635 143 A CB -0.982 17.954 19.000 -0.107 0.000 0.810 143 A HN 0.510 nan 8.150 nan 0.000 0.446 144 A N -0.800 122.002 122.820 -0.029 0.000 1.930 144 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 144 A C 2.235 179.894 177.584 0.124 0.000 1.175 144 A CA 1.712 53.778 52.037 0.049 0.000 0.627 144 A CB -0.477 18.534 19.000 0.019 0.000 0.815 144 A HN 0.583 nan 8.150 nan 0.000 0.443 145 M N -0.518 119.119 119.600 0.062 0.000 2.200 145 M HA -0.030 4.449 4.480 -0.002 0.000 0.265 145 M C 1.750 178.122 176.300 0.121 0.000 1.066 145 M CA 1.420 56.790 55.300 0.116 0.000 1.127 145 M CB -0.268 32.376 32.600 0.074 0.000 1.379 145 M HN 0.418 nan 8.290 nan 0.000 0.420 146 L N -0.757 120.518 121.223 0.087 0.000 2.141 146 L HA -0.211 4.128 4.340 -0.002 0.000 0.209 146 L C 2.531 179.490 176.870 0.150 0.000 1.094 146 L CA 1.076 55.975 54.840 0.098 0.000 0.763 146 L CB -0.989 41.108 42.059 0.064 0.000 0.908 146 L HN 0.349 nan 8.230 nan 0.000 0.437 147 Y N 1.019 121.346 120.300 0.044 0.000 2.145 147 Y HA -0.248 4.301 4.550 -0.002 0.000 0.286 147 Y C 2.347 178.310 175.900 0.104 0.000 1.145 147 Y CA 1.408 59.540 58.100 0.053 0.000 1.148 147 Y CB -0.295 38.167 38.460 0.004 0.000 0.981 147 Y HN -0.016 nan 8.280 nan 0.000 0.507 148 I N -0.044 120.472 120.570 -0.090 0.000 2.163 148 I HA -0.362 3.807 4.170 -0.002 0.000 0.243 148 I C 2.412 178.397 176.117 -0.221 0.000 1.085 148 I CA 1.589 62.762 61.300 -0.212 0.000 1.347 148 I CB -0.476 37.523 38.000 -0.001 0.000 1.044 148 I HN 0.278 nan 8.210 nan 0.000 0.408 149 L N -0.862 120.308 121.223 -0.088 0.000 2.083 149 L HA -0.252 4.087 4.340 -0.002 0.000 0.209 149 L C 2.640 179.525 176.870 0.024 0.000 1.083 149 L CA 1.412 56.208 54.840 -0.074 0.000 0.752 149 L CB -0.762 41.291 42.059 -0.010 0.000 0.899 149 L HN 0.278 nan 8.230 nan 0.000 0.433 150 Y N 0.369 120.657 120.300 -0.020 0.000 2.145 150 Y HA -0.246 4.303 4.550 -0.002 0.000 0.286 150 Y C 2.476 178.455 175.900 0.131 0.000 1.145 150 Y CA 1.685 59.867 58.100 0.137 0.000 1.148 150 Y CB -0.190 38.307 38.460 0.062 0.000 0.981 150 Y HN -0.191 nan 8.280 nan 0.000 0.507 151 V N -0.101 119.834 119.914 0.035 0.000 2.287 151 V HA -0.332 3.787 4.120 -0.002 0.000 0.248 151 V C 2.335 178.377 176.094 -0.086 0.000 1.053 151 V CA 1.848 64.114 62.300 -0.057 0.000 1.027 151 V CB -0.847 30.787 31.823 -0.315 0.000 0.646 151 V HN 0.367 nan 8.190 nan 0.000 0.447 152 L N -1.297 119.784 121.223 -0.238 0.000 2.079 152 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 152 L C 2.065 178.972 176.870 0.061 0.000 1.081 152 L CA 2.009 56.727 54.840 -0.204 0.000 0.752 152 L CB -0.903 40.992 42.059 -0.273 0.000 0.896 152 L HN 0.370 nan 8.230 nan 0.000 0.433 153 F N -2.178 117.684 119.950 -0.148 0.000 2.270 153 F HA -0.123 4.403 4.527 -0.002 0.000 0.295 153 F C 1.994 177.560 175.800 -0.391 0.000 1.087 153 F CA 1.026 58.865 58.000 -0.268 0.000 1.365 153 F CB 0.024 38.810 39.000 -0.357 0.000 1.056 153 F HN -0.025 nan 8.300 nan 0.000 0.506 154 F N -0.499 119.347 119.950 -0.173 0.000 2.343 154 F HA 0.224 4.750 4.527 -0.002 0.000 0.286 154 F C 2.424 178.175 175.800 -0.081 0.000 1.057 154 F CA 0.975 58.839 58.000 -0.227 0.000 1.365 154 F CB -1.193 37.544 39.000 -0.439 0.000 1.114 154 F HN -0.070 nan 8.300 nan 0.000 0.545 155 G N 0.133 109.047 108.800 0.190 0.000 2.679 155 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.214 155 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.214 155 G C 1.465 176.502 174.900 0.229 0.000 1.315 155 G CA 0.597 45.832 45.100 0.224 0.000 0.836 155 G HN 0.095 nan 8.290 nan 0.000 0.580 156 F N 1.613 121.548 119.950 -0.025 0.000 2.048 156 F HA -0.203 4.323 4.527 -0.002 0.000 0.296 156 F C 3.221 178.926 175.800 -0.158 0.000 1.109 156 F CA 1.869 59.796 58.000 -0.122 0.000 1.214 156 F CB -1.273 37.703 39.000 -0.040 0.000 0.963 156 F HN 0.100 nan 8.300 nan 0.000 0.491 157 T N -1.235 113.507 114.554 0.314 0.000 2.721 157 T HA -0.265 4.083 4.350 -0.002 0.000 0.268 157 T C 2.299 177.006 174.700 0.011 0.000 1.038 157 T CA 1.672 63.939 62.100 0.278 0.000 1.145 157 T CB -0.645 68.192 68.868 -0.051 0.000 0.858 157 T HN 0.297 nan 8.240 nan 0.000 0.459 158 S N 0.324 116.006 115.700 -0.031 0.000 2.355 158 S HA -0.067 4.402 4.470 -0.002 0.000 0.222 158 S C 2.048 176.603 174.600 -0.076 0.000 1.031 158 S CA 1.281 59.452 58.200 -0.048 0.000 0.993 158 S CB -0.189 63.003 63.200 -0.013 0.000 0.859 158 S HN 0.441 nan 8.310 nan 0.000 0.453 159 K N 0.305 120.631 120.400 -0.124 0.000 2.288 159 K HA 0.162 4.481 4.320 -0.002 0.000 0.201 159 K C 1.788 178.263 176.600 -0.208 0.000 1.048 159 K CA 0.765 56.945 56.287 -0.179 0.000 0.956 159 K CB -0.244 32.097 32.500 -0.264 0.000 0.746 159 K HN 0.398 nan 8.250 nan 0.000 0.461 160 A N 0.820 123.496 122.820 -0.241 0.000 2.239 160 A HA -0.062 4.257 4.320 -0.002 0.000 0.209 160 A C 1.149 178.676 177.584 -0.094 0.000 1.171 160 A CA 0.905 52.812 52.037 -0.217 0.000 0.768 160 A CB -0.072 18.790 19.000 -0.231 0.000 0.790 160 A HN 0.193 nan 8.150 nan 0.000 0.478 161 E N 0.069 120.221 120.200 -0.080 0.000 2.489 161 E HA -0.022 4.327 4.350 -0.002 0.000 0.193 161 E C 1.397 177.965 176.600 -0.053 0.000 1.057 161 E CA 0.892 57.261 56.400 -0.053 0.000 0.866 161 E CB -0.075 29.596 29.700 -0.047 0.000 0.916 161 E HN 0.711 nan 8.360 nan 0.000 0.500 162 S N -0.880 114.779 115.700 -0.069 0.000 2.557 162 S HA 0.228 4.696 4.470 -0.002 0.000 0.223 162 S C 0.881 175.447 174.600 -0.057 0.000 0.969 162 S CA -0.368 57.797 58.200 -0.059 0.000 0.927 162 S CB 0.223 63.383 63.200 -0.067 0.000 0.806 162 S HN -0.092 nan 8.310 nan 0.000 0.489 163 M N 1.589 121.153 119.600 -0.059 0.000 2.792 163 M HA 0.558 5.037 4.480 -0.002 0.000 0.294 163 M C 0.329 176.609 176.300 -0.033 0.000 1.215 163 M CA -0.575 54.695 55.300 -0.049 0.000 0.883 163 M CB 0.518 33.081 32.600 -0.062 0.000 1.620 163 M HN 0.036 nan 8.290 nan 0.000 0.511 164 R N 1.601 122.086 120.500 -0.025 0.000 2.582 164 R HA 0.233 4.572 4.340 -0.002 0.000 0.271 164 R C -1.530 174.759 176.300 -0.018 0.000 1.078 164 R CA -1.445 54.643 56.100 -0.020 0.000 1.127 164 R CB -0.105 30.185 30.300 -0.016 0.000 1.038 164 R HN 0.385 nan 8.270 nan 0.000 0.500 165 P HA -0.242 nan 4.420 nan 0.000 0.216 165 P C 0.947 178.238 177.300 -0.015 0.000 1.154 165 P CA 1.411 64.502 63.100 -0.016 0.000 0.865 165 P CB 0.372 32.061 31.700 -0.018 0.000 0.789 166 E N 0.637 120.826 120.200 -0.018 0.000 2.085 166 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 166 E C 1.878 178.466 176.600 -0.021 0.000 0.994 166 E CA 1.489 57.877 56.400 -0.021 0.000 0.801 166 E CB -1.352 28.335 29.700 -0.022 0.000 0.743 166 E HN 0.065 nan 8.360 nan 0.000 0.453 167 V N 0.686 120.590 119.914 -0.017 0.000 2.488 167 V HA -0.060 4.059 4.120 -0.002 0.000 0.246 167 V C 2.413 178.518 176.094 0.019 0.000 1.046 167 V CA 1.516 63.806 62.300 -0.017 0.000 1.053 167 V CB -0.808 31.000 31.823 -0.025 0.000 0.679 167 V HN 0.444 nan 8.190 nan 0.000 0.458 168 A N 0.882 123.714 122.820 0.020 0.000 1.930 168 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 168 A C 2.484 180.114 177.584 0.077 0.000 1.175 168 A CA 1.957 54.034 52.037 0.067 0.000 0.627 168 A CB -0.579 18.436 19.000 0.026 0.000 0.815 168 A HN 0.657 nan 8.150 nan 0.000 0.443 169 S N -1.350 114.360 115.700 0.017 0.000 2.461 169 S HA -0.079 4.390 4.470 -0.002 0.000 0.228 169 S C 1.683 176.263 174.600 -0.033 0.000 1.005 169 S CA 1.528 59.720 58.200 -0.015 0.000 0.942 169 S CB -0.741 62.444 63.200 -0.026 0.000 0.776 169 S HN 0.434 nan 8.310 nan 0.000 0.514 170 T N 1.716 116.257 114.554 -0.022 0.000 2.896 170 T HA 0.127 4.476 4.350 -0.002 0.000 0.263 170 T C 1.203 175.871 174.700 -0.053 0.000 1.050 170 T CA 0.975 63.038 62.100 -0.062 0.000 1.140 170 T CB -0.434 68.384 68.868 -0.083 0.000 0.877 170 T HN 0.480 nan 8.240 nan 0.000 0.457 171 F N 3.498 123.380 119.950 -0.112 0.000 2.146 171 F HA -0.036 4.490 4.527 -0.002 0.000 0.298 171 F C 2.224 177.978 175.800 -0.076 0.000 1.096 171 F CA 1.128 59.076 58.000 -0.086 0.000 1.275 171 F CB -0.399 38.570 39.000 -0.051 0.000 1.008 171 F HN 0.079 nan 8.300 nan 0.000 0.480 172 K N 0.136 120.334 120.400 -0.338 0.000 2.044 172 K HA -0.165 4.154 4.320 -0.002 0.000 0.210 172 K C 1.832 178.235 176.600 -0.327 0.000 1.049 172 K CA 2.252 58.303 56.287 -0.393 0.000 0.927 172 K CB -1.373 31.019 32.500 -0.180 0.000 0.713 172 K HN 0.274 nan 8.250 nan 0.000 0.443 173 V N 2.209 121.989 119.914 -0.222 0.000 2.261 173 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 173 V C 2.556 178.537 176.094 -0.189 0.000 1.047 173 V CA 1.687 63.887 62.300 -0.167 0.000 1.015 173 V CB -0.518 31.227 31.823 -0.130 0.000 0.642 173 V HN 0.297 nan 8.190 nan 0.000 0.446 174 L N -0.329 120.744 121.223 -0.250 0.000 2.083 174 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 174 L C 2.763 179.525 176.870 -0.179 0.000 1.083 174 L CA 1.744 56.436 54.840 -0.248 0.000 0.752 174 L CB -0.630 41.209 42.059 -0.366 0.000 0.899 174 L HN 0.295 nan 8.230 nan 0.000 0.433 175 R N 0.710 120.969 120.500 -0.401 0.000 2.075 175 R HA -0.149 4.190 4.340 -0.002 0.000 0.232 175 R C 1.888 178.051 176.300 -0.228 0.000 1.126 175 R CA 1.818 57.661 56.100 -0.429 0.000 0.963 175 R CB -0.242 29.539 30.300 -0.865 0.000 0.858 175 R HN 0.508 nan 8.270 nan 0.000 0.435 176 N N -0.360 118.225 118.700 -0.191 0.000 2.106 176 N HA -0.135 4.604 4.740 -0.002 0.000 0.188 176 N C 1.823 177.308 175.510 -0.041 0.000 1.029 176 N CA 1.239 54.234 53.050 -0.092 0.000 0.848 176 N CB 0.045 38.484 38.487 -0.079 0.000 1.007 176 N HN -0.003 nan 8.380 nan 0.000 0.423 177 V N 1.179 121.080 119.914 -0.021 0.000 2.332 177 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 177 V C 2.171 178.329 176.094 0.107 0.000 1.055 177 V CA 1.768 64.103 62.300 0.059 0.000 1.038 177 V CB -0.778 31.102 31.823 0.094 0.000 0.651 177 V HN 0.410 nan 8.190 nan 0.000 0.450 178 T N -0.289 114.294 114.554 0.048 0.000 2.777 178 T HA -0.142 4.207 4.350 -0.002 0.000 0.266 178 T C 1.938 176.573 174.700 -0.109 0.000 1.040 178 T CA 1.532 63.583 62.100 -0.081 0.000 1.141 178 T CB -0.193 68.468 68.868 -0.345 0.000 0.868 178 T HN 0.286 nan 8.240 nan 0.000 0.444 179 V N 1.198 121.056 119.914 -0.092 0.000 2.427 179 V HA -0.121 3.998 4.120 -0.002 0.000 0.248 179 V C 2.603 178.730 176.094 0.054 0.000 1.051 179 V CA 1.207 63.481 62.300 -0.043 0.000 1.048 179 V CB -0.526 31.251 31.823 -0.077 0.000 0.666 179 V HN 0.320 nan 8.190 nan 0.000 0.456 180 V N -0.422 119.530 119.914 0.063 0.000 2.323 180 V HA -0.180 3.939 4.120 -0.002 0.000 0.244 180 V C 2.244 178.430 176.094 0.153 0.000 1.041 180 V CA 1.690 64.039 62.300 0.083 0.000 1.025 180 V CB -0.440 31.416 31.823 0.055 0.000 0.656 180 V HN 0.405 nan 8.190 nan 0.000 0.451 181 L N -1.712 119.649 121.223 0.230 0.000 2.027 181 L HA -0.167 4.172 4.340 -0.002 0.000 0.206 181 L C 2.515 179.677 176.870 0.486 0.000 1.074 181 L CA 1.834 56.863 54.840 0.315 0.000 0.745 181 L CB -0.614 41.686 42.059 0.402 0.000 0.898 181 L HN 0.390 nan 8.230 nan 0.000 0.433 182 W N 0.442 121.860 121.300 0.196 0.000 2.358 182 W HA -0.141 4.518 4.660 -0.002 0.000 0.303 182 W C 2.943 179.571 176.519 0.181 0.000 1.208 182 W CA 1.143 58.598 57.345 0.185 0.000 1.274 182 W CB -1.093 28.376 29.460 0.015 0.000 1.138 182 W HN 0.036 nan 8.180 nan 0.000 0.515 183 S N 0.392 116.293 115.700 0.335 0.000 2.365 183 S HA -0.250 4.218 4.470 -0.002 0.000 0.225 183 S C 2.074 176.797 174.600 0.205 0.000 1.039 183 S CA 1.875 60.202 58.200 0.212 0.000 1.033 183 S CB -1.132 62.150 63.200 0.136 0.000 0.887 183 S HN 0.264 nan 8.310 nan 0.000 0.447 184 A N 0.547 123.469 122.820 0.170 0.000 1.948 184 A HA -0.181 4.138 4.320 -0.002 0.000 0.220 184 A C 1.885 179.523 177.584 0.090 0.000 1.177 184 A CA 1.771 53.855 52.037 0.079 0.000 0.636 184 A CB -1.092 17.893 19.000 -0.025 0.000 0.815 184 A HN 0.574 nan 8.150 nan 0.000 0.449 185 Y N -0.152 120.210 120.300 0.105 0.000 2.165 185 Y HA -0.182 4.367 4.550 -0.002 0.000 0.286 185 Y C 2.927 179.000 175.900 0.289 0.000 1.155 185 Y CA 1.244 59.443 58.100 0.165 0.000 1.164 185 Y CB -0.541 37.873 38.460 -0.077 0.000 0.978 185 Y HN 0.348 nan 8.280 nan 0.000 0.513 186 A N -0.460 122.599 122.820 0.398 0.000 1.908 186 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 186 A C 2.373 180.331 177.584 0.623 0.000 1.181 186 A CA 2.099 54.429 52.037 0.488 0.000 0.627 186 A CB -1.199 17.980 19.000 0.299 0.000 0.818 186 A HN 0.259 nan 8.150 nan 0.000 0.445 187 V N -0.389 119.762 119.914 0.394 0.000 2.358 187 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 187 V C 2.569 178.798 176.094 0.225 0.000 1.047 187 V CA 1.822 64.294 62.300 0.287 0.000 1.035 187 V CB -0.826 31.097 31.823 0.166 0.000 0.658 187 V HN 0.371 nan 8.190 nan 0.000 0.452 188 V N -1.024 118.984 119.914 0.158 0.000 2.287 188 V HA -0.328 3.791 4.120 -0.002 0.000 0.248 188 V C 2.029 178.229 176.094 0.176 0.000 1.053 188 V CA 2.542 64.838 62.300 -0.006 0.000 1.027 188 V CB -0.826 30.778 31.823 -0.366 0.000 0.646 188 V HN 0.759 nan 8.190 nan 0.000 0.447 189 W N 0.089 121.541 121.300 0.253 0.000 2.335 189 W HA -0.253 4.406 4.660 -0.002 0.000 0.311 189 W C 2.292 178.911 176.519 0.167 0.000 1.213 189 W CA 1.799 59.362 57.345 0.363 0.000 1.274 189 W CB -0.245 29.554 29.460 0.564 0.000 1.148 189 W HN 0.177 nan 8.180 nan 0.000 0.498 190 L N 1.325 122.890 121.223 0.571 0.000 2.012 190 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 190 L C 2.263 179.227 176.870 0.157 0.000 1.073 190 L CA 2.384 57.360 54.840 0.228 0.000 0.748 190 L CB -0.923 41.086 42.059 -0.085 0.000 0.891 190 L HN 0.314 nan 8.230 nan 0.000 0.431 191 I N -3.745 116.892 120.570 0.113 0.000 3.793 191 I HA 0.347 4.516 4.170 -0.002 0.000 0.315 191 I C 1.179 177.322 176.117 0.044 0.000 1.275 191 I CA 0.216 61.554 61.300 0.065 0.000 1.214 191 I CB -0.747 37.273 38.000 0.034 0.000 1.018 191 I HN 0.117 nan 8.210 nan 0.000 0.439 192 G N 0.805 109.624 108.800 0.032 0.000 2.773 192 G HA2 0.218 4.177 3.960 -0.002 0.000 0.186 192 G HA3 0.218 4.177 3.960 -0.002 0.000 0.186 192 G C 0.560 175.454 174.900 -0.010 0.000 1.411 192 G CA 0.187 45.285 45.100 -0.004 0.000 1.054 192 G HN 0.154 nan 8.290 nan 0.000 0.579 193 S N -0.078 115.615 115.700 -0.012 0.000 2.383 193 S HA -0.072 4.397 4.470 -0.002 0.000 0.227 193 S C 2.208 176.763 174.600 -0.074 0.000 1.026 193 S CA 1.658 59.856 58.200 -0.004 0.000 0.981 193 S CB -0.185 63.041 63.200 0.044 0.000 0.818 193 S HN 0.549 nan 8.310 nan 0.000 0.472 194 E N 0.924 120.918 120.200 -0.343 0.000 2.152 194 E HA 0.112 4.461 4.350 -0.002 0.000 0.192 194 E C 1.578 177.644 176.600 -0.891 0.000 0.983 194 E CA 0.871 56.807 56.400 -0.774 0.000 0.818 194 E CB -0.389 28.237 29.700 -1.790 0.000 0.758 194 E HN 0.472 nan 8.360 nan 0.000 0.467 195 G N -0.246 108.216 108.800 -0.563 0.000 3.434 195 G HA2 0.335 4.294 3.960 -0.002 0.000 0.192 195 G HA3 0.335 4.294 3.960 -0.002 0.000 0.192 195 G C 1.154 176.240 174.900 0.310 0.000 1.704 195 G CA 0.054 45.083 45.100 -0.118 0.000 0.936 195 G HN 0.211 nan 8.290 nan 0.000 0.623 196 A N -0.927 122.108 122.820 0.357 0.000 2.076 196 A HA 0.309 4.627 4.320 -0.002 0.000 0.220 196 A C 2.117 179.849 177.584 0.247 0.000 1.160 196 A CA 2.005 54.229 52.037 0.312 0.000 0.653 196 A CB -1.053 18.034 19.000 0.145 0.000 0.801 196 A HN 2.298 nan 8.150 nan 0.000 0.455 197 G N -1.313 107.588 108.800 0.168 0.000 2.221 197 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.265 197 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.265 197 G C 0.629 175.575 174.900 0.077 0.000 1.041 197 G CA 0.608 45.775 45.100 0.112 0.000 0.807 197 G HN 0.515 nan 8.290 nan 0.000 0.502 198 I N -0.861 119.748 120.570 0.064 0.000 2.339 198 I HA 0.028 4.197 4.170 -0.002 0.000 0.245 198 I C 1.323 177.453 176.117 0.022 0.000 1.096 198 I CA 0.659 61.982 61.300 0.039 0.000 1.408 198 I CB -0.057 37.960 38.000 0.029 0.000 1.092 198 I HN 0.080 nan 8.210 nan 0.000 0.423 199 V N 4.002 123.924 119.914 0.013 0.000 2.432 199 V HA 0.197 4.316 4.120 -0.002 0.000 0.275 199 V C -1.936 174.162 176.094 0.007 0.000 1.043 199 V CA -1.578 60.719 62.300 -0.004 0.000 0.925 199 V CB 0.517 32.320 31.823 -0.033 0.000 0.985 199 V HN 0.104 nan 8.190 nan 0.000 0.466 200 P HA 0.025 nan 4.420 nan 0.000 0.269 200 P C 0.785 178.112 177.300 0.046 0.000 1.215 200 P CA -0.350 62.769 63.100 0.031 0.000 0.780 200 P CB 1.139 32.860 31.700 0.036 0.000 0.898 201 L N 3.018 124.285 121.223 0.073 0.000 2.013 201 L HA -0.241 4.098 4.340 -0.002 0.000 0.212 201 L C 2.284 179.243 176.870 0.148 0.000 1.073 201 L CA 2.261 57.175 54.840 0.123 0.000 0.753 201 L CB -1.557 40.592 42.059 0.149 0.000 0.890 201 L HN 0.505 nan 8.230 nan 0.000 0.432 202 N N -0.033 118.758 118.700 0.152 0.000 2.104 202 N HA -0.267 4.471 4.740 -0.002 0.000 0.190 202 N C 1.967 177.580 175.510 0.173 0.000 1.024 202 N CA 2.445 55.627 53.050 0.220 0.000 0.853 202 N CB -0.824 37.784 38.487 0.202 0.000 1.008 202 N HN 0.528 nan 8.380 nan 0.000 0.424 203 I N 1.135 121.740 120.570 0.058 0.000 2.353 203 I HA -0.155 4.014 4.170 -0.002 0.000 0.248 203 I C 2.742 178.772 176.117 -0.145 0.000 1.119 203 I CA 0.988 62.246 61.300 -0.070 0.000 1.417 203 I CB -0.266 37.700 38.000 -0.056 0.000 1.078 203 I HN 0.276 nan 8.210 nan 0.000 0.421 204 E N 0.678 120.832 120.200 -0.077 0.000 2.110 204 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 204 E C 1.946 178.495 176.600 -0.085 0.000 0.988 204 E CA 1.711 58.029 56.400 -0.137 0.000 0.804 204 E CB 0.098 29.769 29.700 -0.048 0.000 0.745 204 E HN 0.351 nan 8.360 nan 0.000 0.458 205 T N 1.519 116.107 114.554 0.058 0.000 2.821 205 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 205 T C 1.735 176.443 174.700 0.013 0.000 1.046 205 T CA 1.107 63.296 62.100 0.148 0.000 1.139 205 T CB -0.235 68.759 68.868 0.210 0.000 0.871 205 T HN 0.198 nan 8.240 nan 0.000 0.454 206 L N 1.092 122.117 121.223 -0.330 0.000 2.046 206 L HA 0.059 4.398 4.340 -0.002 0.000 0.208 206 L C 2.041 178.675 176.870 -0.394 0.000 1.077 206 L CA 1.656 56.048 54.840 -0.747 0.000 0.747 206 L CB -0.824 40.483 42.059 -1.253 0.000 0.896 206 L HN 0.226 nan 8.230 nan 0.000 0.432 207 L N -1.689 119.344 121.223 -0.316 0.000 2.056 207 L HA -0.162 4.176 4.340 -0.002 0.000 0.207 207 L C 2.471 179.235 176.870 -0.176 0.000 1.078 207 L CA 1.012 55.680 54.840 -0.287 0.000 0.749 207 L CB -0.706 41.131 42.059 -0.371 0.000 0.901 207 L HN 0.203 nan 8.230 nan 0.000 0.433 208 F N 0.669 120.590 119.950 -0.047 0.000 2.146 208 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 208 F C 2.576 178.464 175.800 0.146 0.000 1.096 208 F CA 1.585 59.621 58.000 0.061 0.000 1.275 208 F CB -0.724 38.387 39.000 0.186 0.000 1.008 208 F HN 0.150 nan 8.300 nan 0.000 0.480 209 M N -1.370 118.425 119.600 0.326 0.000 2.229 209 M HA -0.061 4.418 4.480 -0.002 0.000 0.264 209 M C 1.591 177.966 176.300 0.125 0.000 1.063 209 M CA 1.650 57.112 55.300 0.269 0.000 1.114 209 M CB -1.093 31.617 32.600 0.182 0.000 1.387 209 M HN -0.123 nan 8.290 nan 0.000 0.420 210 V N 1.027 120.963 119.914 0.036 0.000 2.453 210 V HA -0.166 3.953 4.120 -0.002 0.000 0.247 210 V C 2.495 178.613 176.094 0.039 0.000 1.048 210 V CA 1.571 63.869 62.300 -0.002 0.000 1.049 210 V CB -0.667 31.107 31.823 -0.082 0.000 0.672 210 V HN 0.574 nan 8.190 nan 0.000 0.457 211 L N -0.588 120.652 121.223 0.029 0.000 2.044 211 L HA -0.093 4.246 4.340 -0.002 0.000 0.205 211 L C 2.390 179.400 176.870 0.233 0.000 1.075 211 L CA 1.326 56.178 54.840 0.020 0.000 0.747 211 L CB -0.709 41.123 42.059 -0.379 0.000 0.903 211 L HN 0.283 nan 8.230 nan 0.000 0.435 212 D N -0.019 120.583 120.400 0.336 0.000 2.104 212 D HA -0.159 4.480 4.640 -0.002 0.000 0.194 212 D C 2.312 178.776 176.300 0.273 0.000 0.994 212 D CA 1.268 55.510 54.000 0.403 0.000 0.830 212 D CB -0.146 40.971 40.800 0.529 0.000 0.959 212 D HN 0.088 nan 8.370 nan 0.000 0.452 213 V N 0.732 120.760 119.914 0.189 0.000 2.427 213 V HA -0.173 3.946 4.120 -0.002 0.000 0.248 213 V C 2.511 178.704 176.094 0.165 0.000 1.051 213 V CA 1.459 63.841 62.300 0.137 0.000 1.048 213 V CB -0.400 31.462 31.823 0.066 0.000 0.666 213 V HN 0.117 nan 8.190 nan 0.000 0.456 214 S N 0.534 116.330 115.700 0.161 0.000 2.355 214 S HA -0.122 4.346 4.470 -0.002 0.000 0.222 214 S C 2.133 176.878 174.600 0.241 0.000 1.031 214 S CA 1.408 59.711 58.200 0.171 0.000 0.993 214 S CB -0.442 62.840 63.200 0.136 0.000 0.859 214 S HN 0.638 nan 8.310 nan 0.000 0.453 215 A N 0.752 123.732 122.820 0.266 0.000 2.119 215 A HA 0.035 4.353 4.320 -0.002 0.000 0.217 215 A C 1.936 179.674 177.584 0.257 0.000 1.153 215 A CA 1.027 53.248 52.037 0.306 0.000 0.692 215 A CB -0.083 19.113 19.000 0.327 0.000 0.799 215 A HN 0.416 nan 8.150 nan 0.000 0.458 216 K N -1.512 119.044 120.400 0.260 0.000 2.309 216 K HA 0.170 4.488 4.320 -0.002 0.000 0.210 216 K C 1.642 178.473 176.600 0.386 0.000 1.114 216 K CA 0.812 57.256 56.287 0.261 0.000 0.912 216 K CB 0.054 32.696 32.500 0.236 0.000 1.198 216 K HN 0.147 nan 8.250 nan 0.000 0.471 217 V N 1.176 121.289 119.914 0.332 0.000 2.591 217 V HA -0.074 4.045 4.120 -0.002 0.000 0.249 217 V C 2.205 178.536 176.094 0.394 0.000 1.053 217 V CA 2.077 64.603 62.300 0.378 0.000 1.068 217 V CB -0.569 31.357 31.823 0.171 0.000 0.689 217 V HN 0.503 nan 8.190 nan 0.000 0.462 218 G N -0.343 108.638 108.800 0.300 0.000 2.433 218 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.216 218 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.216 218 G C 1.555 176.620 174.900 0.275 0.000 1.186 218 G CA 1.015 46.265 45.100 0.249 0.000 0.779 218 G HN 0.461 nan 8.290 nan 0.000 0.543 219 F N 2.490 122.531 119.950 0.152 0.000 2.102 219 F HA 0.024 4.550 4.527 -0.002 0.000 0.298 219 F C 2.550 178.388 175.800 0.064 0.000 1.105 219 F CA 1.701 59.766 58.000 0.108 0.000 1.239 219 F CB -0.542 38.541 39.000 0.137 0.000 0.991 219 F HN 0.111 nan 8.300 nan 0.000 0.474 220 G N 0.816 109.904 108.800 0.480 0.000 2.418 220 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 220 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 220 G C 1.808 176.636 174.900 -0.120 0.000 1.158 220 G CA 1.066 46.226 45.100 0.100 0.000 0.771 220 G HN 0.440 nan 8.290 nan 0.000 0.545 221 L N 0.082 121.435 121.223 0.217 0.000 2.012 221 L HA -0.067 4.272 4.340 -0.002 0.000 0.210 221 L C 2.902 179.793 176.870 0.034 0.000 1.073 221 L CA 0.904 55.872 54.840 0.214 0.000 0.748 221 L CB -0.436 41.799 42.059 0.293 0.000 0.891 221 L HN 0.203 nan 8.230 nan 0.000 0.431 222 I N -0.433 120.126 120.570 -0.019 0.000 2.163 222 I HA -0.317 3.851 4.170 -0.002 0.000 0.243 222 I C 2.519 178.517 176.117 -0.197 0.000 1.085 222 I CA 1.224 62.464 61.300 -0.101 0.000 1.347 222 I CB -0.218 37.697 38.000 -0.142 0.000 1.044 222 I HN 0.245 nan 8.210 nan 0.000 0.408 223 L N 0.679 121.716 121.223 -0.309 0.000 2.072 223 L HA -0.104 4.235 4.340 -0.002 0.000 0.205 223 L C 2.179 178.819 176.870 -0.382 0.000 1.079 223 L CA 1.765 56.373 54.840 -0.387 0.000 0.752 223 L CB -0.373 41.405 42.059 -0.469 0.000 0.906 223 L HN 0.111 nan 8.230 nan 0.000 0.436 224 L N -0.108 120.869 121.223 -0.409 0.000 2.376 224 L HA -0.059 4.280 4.340 -0.002 0.000 0.219 224 L C 2.422 179.174 176.870 -0.197 0.000 1.133 224 L CA 0.931 55.469 54.840 -0.504 0.000 0.816 224 L CB -0.514 41.118 42.059 -0.711 0.000 0.933 224 L HN 0.407 nan 8.230 nan 0.000 0.449 225 R N -0.109 120.337 120.500 -0.090 0.000 2.317 225 R HA 0.094 4.433 4.340 -0.002 0.000 0.208 225 R C 0.916 177.227 176.300 0.018 0.000 0.914 225 R CA 0.163 56.277 56.100 0.024 0.000 1.060 225 R CB -0.179 30.157 30.300 0.059 0.000 1.015 225 R HN 0.241 nan 8.270 nan 0.000 0.498 226 S N 1.161 116.835 115.700 -0.044 0.000 2.672 226 S HA 0.225 4.694 4.470 -0.002 0.000 0.276 226 S C 0.848 175.492 174.600 0.074 0.000 1.207 226 S CA -1.051 57.133 58.200 -0.027 0.000 1.002 226 S CB 1.619 64.755 63.200 -0.107 0.000 0.998 226 S HN 0.431 nan 8.310 nan 0.000 0.542 227 R N 0.257 120.815 120.500 0.098 0.000 2.334 227 R HA 0.284 4.623 4.340 -0.002 0.000 0.216 227 R C 1.319 177.774 176.300 0.259 0.000 0.905 227 R CA 0.643 56.895 56.100 0.252 0.000 1.064 227 R CB -1.014 29.277 30.300 -0.014 0.000 1.046 227 R HN 0.682 nan 8.270 nan 0.000 0.508 228 A N 2.264 125.110 122.820 0.043 0.000 2.168 228 A HA 0.008 4.327 4.320 -0.002 0.000 0.215 228 A C 2.079 179.577 177.584 -0.143 0.000 1.152 228 A CA 0.756 52.769 52.037 -0.040 0.000 0.716 228 A CB -0.521 18.415 19.000 -0.107 0.000 0.794 228 A HN 0.547 nan 8.150 nan 0.000 0.465 229 I N -4.950 115.469 120.570 -0.250 0.000 3.251 229 I HA 0.205 4.374 4.170 -0.002 0.000 0.277 229 I C -0.072 175.937 176.117 -0.179 0.000 1.268 229 I CA -0.227 60.740 61.300 -0.556 0.000 1.449 229 I CB -0.226 37.331 38.000 -0.739 0.000 1.083 229 I HN 0.027 nan 8.210 nan 0.000 0.464 230 F N 2.751 122.696 119.950 -0.009 0.000 2.429 230 F HA 0.563 5.089 4.527 -0.002 0.000 0.348 230 F C 1.566 177.407 175.800 0.068 0.000 1.109 230 F CA -0.139 57.893 58.000 0.054 0.000 1.232 230 F CB 0.555 39.570 39.000 0.024 0.000 1.157 230 F HN -0.059 nan 8.300 nan 0.000 0.564 231 G N 0.000 108.933 108.800 0.221 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 231 G CA 0.000 45.188 45.100 0.147 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925