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 2clb_1_B DATA FIRST_RESID 8 DATA SEQUENCE PKVVGVEILE KSGLDIKKLV DKLVKATAAE FTTYYYYTIL RXHLTGXEGE DATA SEQUENCE GLKEIAEDAR LEDRLHFELX TQRIYELGGG LPRDIRQLAD ISACSDAYLP DATA SEQUENCE ENWKDPKEIL KVLLEAEQCA IRTWKEVCDX TYGKDPRTYD LAQRILQEEI DATA SEQUENCE EHEAWFLELL YGRPSGH 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.302 177.300 0.004 0.000 1.155 8 P CA 0.000 63.102 63.100 0.004 0.000 0.800 8 P CB 0.000 31.703 31.700 0.006 0.000 0.726 9 K N 1.248 121.649 120.400 0.003 0.000 2.402 9 K HA 0.368 4.688 4.320 -0.000 0.000 0.285 9 K C -0.689 175.913 176.600 0.003 0.000 1.054 9 K CA -0.203 56.085 56.287 0.002 0.000 1.001 9 K CB 0.263 32.764 32.500 0.001 0.000 0.946 9 K HN 0.261 nan 8.250 nan 0.000 0.473 10 V N 6.603 126.519 119.914 0.003 0.000 2.275 10 V HA 0.044 4.164 4.120 -0.000 0.000 0.272 10 V C 1.062 177.158 176.094 0.003 0.000 1.028 10 V CA -0.551 61.752 62.300 0.005 0.000 0.810 10 V CB 1.077 32.904 31.823 0.007 0.000 1.043 10 V HN 0.695 nan 8.190 nan 0.000 0.453 11 V N 3.833 123.748 119.914 0.002 0.000 2.515 11 V HA -0.113 4.007 4.120 -0.000 0.000 0.250 11 V C 2.453 178.548 176.094 0.001 0.000 1.058 11 V CA 2.378 64.678 62.300 0.001 0.000 1.064 11 V CB -0.780 31.043 31.823 -0.000 0.000 0.675 11 V HN 0.907 nan 8.190 nan 0.000 0.461 12 G N -0.316 108.486 108.800 0.003 0.000 2.479 12 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 12 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 12 G C 1.534 176.437 174.900 0.005 0.000 1.115 12 G CA 1.303 46.406 45.100 0.005 0.000 0.757 12 G HN 0.432 nan 8.290 nan 0.000 0.560 13 V N 0.025 119.941 119.914 0.004 0.000 2.500 13 V HA -0.029 4.091 4.120 -0.000 0.000 0.243 13 V C 2.529 178.623 176.094 0.000 0.000 1.039 13 V CA 1.451 63.753 62.300 0.003 0.000 1.053 13 V CB -0.202 31.622 31.823 0.003 0.000 0.695 13 V HN 0.395 nan 8.190 nan 0.000 0.463 14 E N 0.715 120.915 120.200 -0.001 0.000 2.085 14 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 14 E C 2.133 178.729 176.600 -0.005 0.000 0.994 14 E CA 1.993 58.392 56.400 -0.003 0.000 0.801 14 E CB -0.337 29.361 29.700 -0.003 0.000 0.743 14 E HN 0.797 nan 8.360 nan 0.000 0.453 15 I N -1.179 119.388 120.570 -0.006 0.000 2.454 15 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 15 I C 1.825 177.936 176.117 -0.011 0.000 1.156 15 I CA 0.963 62.258 61.300 -0.009 0.000 1.433 15 I CB -0.150 37.845 38.000 -0.009 0.000 1.082 15 I HN -0.022 nan 8.210 nan 0.000 0.432 16 L N 1.109 122.328 121.223 -0.007 0.000 2.095 16 L HA -0.013 4.327 4.340 -0.000 0.000 0.204 16 L C 2.599 179.464 176.870 -0.007 0.000 1.080 16 L CA 1.572 56.409 54.840 -0.006 0.000 0.759 16 L CB -1.073 40.987 42.059 0.002 0.000 0.914 16 L HN 0.261 nan 8.230 nan 0.000 0.439 17 E N -0.334 119.863 120.200 -0.006 0.000 2.110 17 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 17 E C 2.072 178.667 176.600 -0.009 0.000 0.988 17 E CA 0.924 57.320 56.400 -0.006 0.000 0.804 17 E CB -0.096 29.602 29.700 -0.005 0.000 0.745 17 E HN 0.389 nan 8.360 nan 0.000 0.458 18 K N 0.459 120.852 120.400 -0.011 0.000 2.152 18 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 18 K C 1.947 178.536 176.600 -0.018 0.000 1.048 18 K CA 1.157 57.436 56.287 -0.014 0.000 0.933 18 K CB 0.031 32.522 32.500 -0.015 0.000 0.721 18 K HN -0.029 nan 8.250 nan 0.000 0.447 19 S N -0.374 115.314 115.700 -0.021 0.000 2.607 19 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 19 S C 1.075 175.662 174.600 -0.021 0.000 0.969 19 S CA 0.615 58.799 58.200 -0.028 0.000 0.927 19 S CB 0.443 63.622 63.200 -0.036 0.000 0.772 19 S HN 0.572 nan 8.310 nan 0.000 0.533 20 G N 1.297 110.089 108.800 -0.014 0.000 2.160 20 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.251 20 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.251 20 G C -0.137 174.760 174.900 -0.005 0.000 1.008 20 G CA 0.079 45.173 45.100 -0.009 0.000 0.724 20 G HN 0.469 nan 8.290 nan 0.000 0.514 21 L N 1.067 122.288 121.223 -0.004 0.000 2.319 21 L HA 0.579 4.919 4.340 -0.000 0.000 0.280 21 L C 0.135 177.007 176.870 0.003 0.000 1.099 21 L CA -0.894 53.947 54.840 0.003 0.000 0.828 21 L CB 1.150 43.212 42.059 0.005 0.000 1.150 21 L HN 0.147 nan 8.230 nan 0.000 0.442 22 D N 4.889 125.292 120.400 0.006 0.000 2.374 22 D HA 0.095 4.735 4.640 -0.000 0.000 0.240 22 D C 1.176 177.477 176.300 0.003 0.000 1.229 22 D CA 0.231 54.233 54.000 0.003 0.000 0.895 22 D CB 0.538 41.340 40.800 0.003 0.000 1.046 22 D HN 0.599 nan 8.370 nan 0.000 0.498 23 I N 3.224 123.794 120.570 0.000 0.000 2.406 23 I HA -0.145 4.025 4.170 -0.000 0.000 0.249 23 I C 2.418 178.531 176.117 -0.008 0.000 1.122 23 I CA 0.355 61.654 61.300 -0.001 0.000 1.431 23 I CB 0.020 38.018 38.000 -0.003 0.000 1.087 23 I HN 0.352 nan 8.210 nan 0.000 0.424 24 K N 1.710 122.104 120.400 -0.010 0.000 2.057 24 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 24 K C 2.225 178.816 176.600 -0.016 0.000 1.049 24 K CA 1.628 57.906 56.287 -0.016 0.000 0.931 24 K CB -0.009 32.482 32.500 -0.014 0.000 0.714 24 K HN 0.116 nan 8.250 nan 0.000 0.440 25 K N 0.567 120.961 120.400 -0.010 0.000 2.097 25 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 25 K C 2.196 178.792 176.600 -0.008 0.000 1.050 25 K CA 0.986 57.267 56.287 -0.009 0.000 0.938 25 K CB -0.108 32.389 32.500 -0.004 0.000 0.718 25 K HN 0.092 nan 8.250 nan 0.000 0.442 26 L N 0.886 122.109 121.223 -0.000 0.000 2.017 26 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 26 L C 1.984 178.854 176.870 0.000 0.000 1.073 26 L CA 1.487 56.332 54.840 0.009 0.000 0.745 26 L CB -0.525 41.547 42.059 0.021 0.000 0.894 26 L HN -0.013 nan 8.230 nan 0.000 0.432 27 V N 0.082 119.989 119.914 -0.012 0.000 2.392 27 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 27 V C 2.369 178.442 176.094 -0.036 0.000 1.059 27 V CA 1.982 64.265 62.300 -0.028 0.000 1.051 27 V CB -0.803 30.991 31.823 -0.047 0.000 0.658 27 V HN 0.575 nan 8.190 nan 0.000 0.455 28 D N -0.088 120.292 120.400 -0.034 0.000 2.123 28 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 28 D C 2.236 178.510 176.300 -0.044 0.000 0.992 28 D CA 1.203 55.181 54.000 -0.037 0.000 0.833 28 D CB -0.033 40.749 40.800 -0.031 0.000 0.954 28 D HN 0.199 nan 8.370 nan 0.000 0.455 29 K N -0.239 120.135 120.400 -0.043 0.000 2.057 29 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 29 K C 2.148 178.691 176.600 -0.095 0.000 1.050 29 K CA 0.373 56.618 56.287 -0.070 0.000 0.935 29 K CB -0.535 31.931 32.500 -0.056 0.000 0.715 29 K HN 0.220 nan 8.250 nan 0.000 0.439 30 L N 0.795 121.995 121.223 -0.039 0.000 2.042 30 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 30 L C 2.412 179.284 176.870 0.003 0.000 1.076 30 L CA 1.212 56.057 54.840 0.009 0.000 0.749 30 L CB -0.833 41.260 42.059 0.057 0.000 0.893 30 L HN -0.124 nan 8.230 nan 0.000 0.432 31 V N -0.737 119.165 119.914 -0.019 0.000 2.343 31 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 31 V C 2.444 178.536 176.094 -0.002 0.000 1.051 31 V CA 1.676 63.971 62.300 -0.009 0.000 1.036 31 V CB -0.514 31.288 31.823 -0.035 0.000 0.654 31 V HN 0.448 nan 8.190 nan 0.000 0.451 32 K N 0.243 120.616 120.400 -0.045 0.000 2.097 32 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 32 K C 2.285 178.825 176.600 -0.100 0.000 1.050 32 K CA 1.402 57.654 56.287 -0.058 0.000 0.938 32 K CB -0.388 32.066 32.500 -0.077 0.000 0.718 32 K HN 0.468 nan 8.250 nan 0.000 0.442 33 A N 0.879 123.566 122.820 -0.220 0.000 1.898 33 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 33 A C 2.189 179.727 177.584 -0.077 0.000 1.181 33 A CA 1.828 53.592 52.037 -0.455 0.000 0.620 33 A CB -0.849 17.443 19.000 -1.180 0.000 0.819 33 A HN 0.218 nan 8.150 nan 0.000 0.442 34 T N 0.302 114.935 114.554 0.131 0.000 2.821 34 T HA 0.037 4.387 4.350 -0.000 0.000 0.267 34 T C 2.185 177.128 174.700 0.404 0.000 1.046 34 T CA 1.313 63.634 62.100 0.368 0.000 1.139 34 T CB -0.373 68.663 68.868 0.280 0.000 0.871 34 T HN 0.571 nan 8.240 nan 0.000 0.454 35 A N 1.496 124.461 122.820 0.242 0.000 1.933 35 A HA 0.133 4.453 4.320 -0.000 0.000 0.218 35 A C 2.621 180.339 177.584 0.223 0.000 1.175 35 A CA 1.766 53.934 52.037 0.219 0.000 0.628 35 A CB -1.006 18.060 19.000 0.110 0.000 0.814 35 A HN 0.506 nan 8.150 nan 0.000 0.444 36 A N -0.405 122.512 122.820 0.163 0.000 1.969 36 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 36 A C 1.899 179.599 177.584 0.193 0.000 1.169 36 A CA 1.534 53.656 52.037 0.141 0.000 0.635 36 A CB -0.357 18.678 19.000 0.059 0.000 0.810 36 A HN 0.483 nan 8.150 nan 0.000 0.445 37 E N -1.013 119.362 120.200 0.291 0.000 2.110 37 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 37 E C 1.711 178.440 176.600 0.214 0.000 0.988 37 E CA 0.998 57.589 56.400 0.318 0.000 0.804 37 E CB -0.409 29.592 29.700 0.503 0.000 0.745 37 E HN 0.718 nan 8.360 nan 0.000 0.458 38 F N 2.076 122.045 119.950 0.032 0.000 2.163 38 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 38 F C 2.626 178.394 175.800 -0.053 0.000 1.094 38 F CA 2.026 59.888 58.000 -0.229 0.000 1.290 38 F CB -0.356 38.358 39.000 -0.477 0.000 1.017 38 F HN 0.025 nan 8.300 nan 0.000 0.483 39 T N -3.344 111.295 114.554 0.142 0.000 2.821 39 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 39 T C 1.956 176.722 174.700 0.109 0.000 1.046 39 T CA 1.740 63.903 62.100 0.103 0.000 1.139 39 T CB -1.159 67.873 68.868 0.273 0.000 0.871 39 T HN 0.222 nan 8.240 nan 0.000 0.454 40 T N 1.102 115.692 114.554 0.059 0.000 2.665 40 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 40 T C 1.449 176.039 174.700 -0.184 0.000 1.035 40 T CA 1.673 63.677 62.100 -0.160 0.000 1.151 40 T CB -0.702 67.959 68.868 -0.344 0.000 0.862 40 T HN 0.550 nan 8.240 nan 0.000 0.438 41 Y N 0.679 120.822 120.300 -0.262 0.000 2.165 41 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 41 Y C 2.155 177.936 175.900 -0.199 0.000 1.155 41 Y CA 1.045 58.995 58.100 -0.250 0.000 1.164 41 Y CB -0.720 37.522 38.460 -0.364 0.000 0.978 41 Y HN 0.342 nan 8.280 nan 0.000 0.513 42 Y N -0.775 119.194 120.300 -0.553 0.000 2.153 42 Y HA -0.217 4.333 4.550 -0.000 0.000 0.289 42 Y C 2.007 177.688 175.900 -0.366 0.000 1.127 42 Y CA 1.997 59.729 58.100 -0.614 0.000 1.131 42 Y CB -1.008 37.040 38.460 -0.687 0.000 0.995 42 Y HN 0.114 nan 8.280 nan 0.000 0.505 43 Y N -1.529 118.720 120.300 -0.085 0.000 2.263 43 Y HA -0.201 4.349 4.550 -0.000 0.000 0.292 43 Y C 2.200 178.111 175.900 0.018 0.000 1.130 43 Y CA 1.398 59.461 58.100 -0.062 0.000 1.179 43 Y CB -1.038 37.471 38.460 0.082 0.000 0.998 43 Y HN 0.149 nan 8.280 nan 0.000 0.532 44 Y N 0.055 120.349 120.300 -0.010 0.000 2.333 44 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 44 Y C 2.492 178.329 175.900 -0.105 0.000 1.144 44 Y CA 1.085 59.167 58.100 -0.031 0.000 1.228 44 Y CB -1.391 37.088 38.460 0.031 0.000 0.985 44 Y HN 0.092 nan 8.280 nan 0.000 0.542 45 T N 0.480 114.991 114.554 -0.071 0.000 2.652 45 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 45 T C 2.115 176.715 174.700 -0.166 0.000 1.039 45 T CA 1.940 63.928 62.100 -0.186 0.000 1.153 45 T CB -0.543 68.093 68.868 -0.386 0.000 0.863 45 T HN 0.261 nan 8.240 nan 0.000 0.428 46 I N 0.563 121.002 120.570 -0.218 0.000 2.315 46 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 46 I C 2.273 178.359 176.117 -0.051 0.000 1.117 46 I CA 1.032 62.248 61.300 -0.141 0.000 1.404 46 I CB -0.393 37.489 38.000 -0.196 0.000 1.071 46 I HN 0.185 nan 8.210 nan 0.000 0.419 47 L N 0.062 121.241 121.223 -0.074 0.000 2.046 47 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 47 L C 2.011 178.847 176.870 -0.057 0.000 1.077 47 L CA 0.801 55.586 54.840 -0.092 0.000 0.747 47 L CB -0.520 41.432 42.059 -0.178 0.000 0.896 47 L HN 0.243 nan 8.230 nan 0.000 0.432 51 L N 3.991 125.280 121.223 0.109 0.000 2.376 51 L HA 0.095 4.434 4.340 -0.000 0.000 0.250 51 L C 1.007 177.927 176.870 0.083 0.000 1.335 51 L CA 0.189 55.090 54.840 0.101 0.000 1.214 51 L CB -0.257 41.829 42.059 0.045 0.000 1.395 51 L HN 0.220 nan 8.230 nan 0.000 0.424 52 T N -1.811 112.826 114.554 0.138 0.000 2.893 52 T HA 0.850 5.200 4.350 -0.000 0.000 0.279 52 T C 0.559 175.302 174.700 0.071 0.000 0.991 52 T CA -0.082 62.078 62.100 0.100 0.000 0.950 52 T CB 1.992 70.954 68.868 0.156 0.000 1.223 52 T HN 0.587 nan 8.240 nan 0.000 0.585 56 G N 1.251 110.062 108.800 0.019 0.000 2.920 56 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.208 56 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.208 56 G C 1.201 176.113 174.900 0.021 0.000 1.159 56 G CA 0.792 45.909 45.100 0.029 0.000 0.784 56 G HN 0.041 nan 8.290 nan 0.000 0.535 57 E N 1.363 121.570 120.200 0.011 0.000 2.051 57 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 57 E C 2.586 179.185 176.600 -0.002 0.000 0.991 57 E CA 1.602 58.004 56.400 0.004 0.000 0.799 57 E CB -0.860 28.839 29.700 -0.001 0.000 0.748 57 E HN 0.181 nan 8.360 nan 0.000 0.449 58 G N 0.194 108.991 108.800 -0.005 0.000 2.484 58 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 58 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 58 G C 1.474 176.367 174.900 -0.011 0.000 1.130 58 G CA 0.651 45.742 45.100 -0.015 0.000 0.784 58 G HN 0.296 nan 8.290 nan 0.000 0.543 59 L N -0.425 120.804 121.223 0.009 0.000 2.240 59 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 59 L C 2.763 179.657 176.870 0.040 0.000 1.106 59 L CA 0.690 55.551 54.840 0.034 0.000 0.793 59 L CB -0.314 41.774 42.059 0.048 0.000 0.927 59 L HN 0.133 nan 8.230 nan 0.000 0.446 60 K N 0.852 121.264 120.400 0.021 0.000 2.044 60 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 60 K C 2.068 178.680 176.600 0.020 0.000 1.049 60 K CA 2.113 58.411 56.287 0.018 0.000 0.927 60 K CB -0.165 32.338 32.500 0.004 0.000 0.713 60 K HN 0.472 nan 8.250 nan 0.000 0.443 61 E N 0.965 121.163 120.200 -0.003 0.000 2.204 61 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 61 E C 1.886 178.461 176.600 -0.042 0.000 0.989 61 E CA 1.083 57.471 56.400 -0.021 0.000 0.824 61 E CB -0.211 29.463 29.700 -0.042 0.000 0.756 61 E HN 0.317 nan 8.360 nan 0.000 0.477 62 I N 1.618 122.159 120.570 -0.049 0.000 2.286 62 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 62 I C 2.690 178.894 176.117 0.146 0.000 1.104 62 I CA 1.025 62.270 61.300 -0.093 0.000 1.397 62 I CB -0.253 37.691 38.000 -0.093 0.000 1.072 62 I HN 0.209 nan 8.210 nan 0.000 0.417 63 A N 0.087 123.040 122.820 0.221 0.000 1.969 63 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 63 A C 2.237 179.948 177.584 0.211 0.000 1.169 63 A CA 1.486 53.678 52.037 0.259 0.000 0.635 63 A CB -0.364 18.691 19.000 0.092 0.000 0.810 63 A HN 0.300 nan 8.150 nan 0.000 0.445 64 E N 0.844 121.121 120.200 0.129 0.000 2.047 64 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 64 E C 1.397 178.074 176.600 0.129 0.000 0.987 64 E CA 1.336 57.803 56.400 0.111 0.000 0.799 64 E CB -0.384 29.350 29.700 0.056 0.000 0.752 64 E HN 0.534 nan 8.360 nan 0.000 0.449 65 D N 0.083 120.547 120.400 0.107 0.000 2.123 65 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 65 D C 1.736 178.165 176.300 0.215 0.000 0.992 65 D CA 1.661 55.744 54.000 0.139 0.000 0.833 65 D CB -0.390 40.436 40.800 0.044 0.000 0.954 65 D HN 0.255 nan 8.370 nan 0.000 0.455 66 A N 0.876 123.827 122.820 0.218 0.000 1.902 66 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 66 A C 2.200 179.865 177.584 0.134 0.000 1.181 66 A CA 1.709 53.691 52.037 -0.092 0.000 0.623 66 A CB -0.529 18.515 19.000 0.072 0.000 0.818 66 A HN 0.137 nan 8.150 nan 0.000 0.443 67 R N -0.320 120.351 120.500 0.285 0.000 2.083 67 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 67 R C 1.982 178.372 176.300 0.152 0.000 1.137 67 R CA 1.712 57.961 56.100 0.248 0.000 0.951 67 R CB -0.391 30.084 30.300 0.291 0.000 0.851 67 R HN 0.533 nan 8.270 nan 0.000 0.434 68 L N 0.160 121.458 121.223 0.125 0.000 2.093 68 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 68 L C 2.266 179.124 176.870 -0.020 0.000 1.085 68 L CA 1.372 56.245 54.840 0.055 0.000 0.755 68 L CB -0.428 41.668 42.059 0.063 0.000 0.904 68 L HN 0.319 nan 8.230 nan 0.000 0.435 69 E N 0.071 120.269 120.200 -0.003 0.000 2.106 69 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 69 E C 1.654 177.945 176.600 -0.516 0.000 0.984 69 E CA 1.047 57.361 56.400 -0.143 0.000 0.806 69 E CB 0.026 29.777 29.700 0.084 0.000 0.750 69 E HN 0.450 nan 8.360 nan 0.000 0.458 70 D N 0.374 120.633 120.400 -0.235 0.000 2.144 70 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 70 D C 1.876 178.153 176.300 -0.038 0.000 0.978 70 D CA 0.675 54.595 54.000 -0.134 0.000 0.833 70 D CB -0.170 40.648 40.800 0.030 0.000 0.961 70 D HN 0.065 nan 8.370 nan 0.000 0.470 71 R N 0.552 121.001 120.500 -0.084 0.000 2.081 71 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 71 R C 2.336 178.639 176.300 0.005 0.000 1.131 71 R CA 0.731 56.748 56.100 -0.137 0.000 0.960 71 R CB -0.229 29.776 30.300 -0.492 0.000 0.856 71 R HN 0.184 nan 8.270 nan 0.000 0.436 72 L N -0.845 120.335 121.223 -0.072 0.000 2.201 72 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 72 L C 2.098 179.004 176.870 0.060 0.000 1.105 72 L CA 1.248 56.075 54.840 -0.023 0.000 0.775 72 L CB -0.485 41.537 42.059 -0.061 0.000 0.913 72 L HN 0.383 nan 8.230 nan 0.000 0.440 73 H N -1.305 117.797 119.070 0.053 0.000 2.353 73 H HA -0.223 4.333 4.556 -0.000 0.000 0.300 73 H C 2.091 177.483 175.328 0.107 0.000 1.090 73 H CA 1.491 57.544 56.048 0.008 0.000 1.327 73 H CB -0.043 29.719 29.762 -0.001 0.000 1.383 73 H HN 0.255 nan 8.280 nan 0.000 0.508 74 F N 2.287 122.350 119.950 0.189 0.000 2.102 74 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 74 F C 2.204 178.086 175.800 0.137 0.000 1.105 74 F CA 1.287 59.403 58.000 0.194 0.000 1.239 74 F CB -0.047 39.084 39.000 0.219 0.000 0.991 74 F HN 0.006 nan 8.300 nan 0.000 0.474 75 E N 0.807 121.010 120.200 0.006 0.000 2.077 75 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 75 E C 1.273 177.800 176.600 -0.121 0.000 0.989 75 E CA 0.564 56.890 56.400 -0.124 0.000 0.800 75 E CB -0.827 28.883 29.700 0.018 0.000 0.746 75 E HN 0.332 nan 8.360 nan 0.000 0.452 79 Q N 1.173 120.969 119.800 -0.007 0.000 2.061 79 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 79 Q C 2.258 178.303 176.000 0.075 0.000 0.984 79 Q CA 1.986 57.810 55.803 0.035 0.000 0.846 79 Q CB 0.020 28.750 28.738 -0.013 0.000 0.902 79 Q HN 0.162 nan 8.270 nan 0.000 0.421 80 R N 0.596 121.118 120.500 0.036 0.000 2.092 80 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 80 R C 2.016 178.335 176.300 0.031 0.000 1.119 80 R CA 1.436 57.556 56.100 0.033 0.000 0.970 80 R CB -0.655 29.657 30.300 0.020 0.000 0.864 80 R HN 0.447 nan 8.270 nan 0.000 0.440 81 I N -0.455 120.123 120.570 0.013 0.000 2.208 81 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 81 I C 1.578 177.610 176.117 -0.141 0.000 1.097 81 I CA 1.554 62.806 61.300 -0.079 0.000 1.363 81 I CB -0.280 37.629 38.000 -0.152 0.000 1.051 81 I HN 0.187 nan 8.210 nan 0.000 0.413 82 Y N 0.620 120.904 120.300 -0.026 0.000 2.337 82 Y HA -0.145 4.405 4.550 -0.000 0.000 0.293 82 Y C 2.493 178.384 175.900 -0.016 0.000 1.123 82 Y CA 1.002 59.088 58.100 -0.023 0.000 1.201 82 Y CB -0.232 38.209 38.460 -0.031 0.000 1.011 82 Y HN 0.143 nan 8.280 nan 0.000 0.545 83 E N 0.182 120.456 120.200 0.122 0.000 2.118 83 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 83 E C 1.561 178.182 176.600 0.035 0.000 0.992 83 E CA 1.146 57.584 56.400 0.064 0.000 0.804 83 E CB -0.260 29.467 29.700 0.045 0.000 0.741 83 E HN 0.467 nan 8.360 nan 0.000 0.458 84 L N -0.542 120.690 121.223 0.015 0.000 2.599 84 L HA 0.127 4.467 4.340 -0.000 0.000 0.230 84 L C 1.328 178.189 176.870 -0.016 0.000 1.141 84 L CA 0.351 55.189 54.840 -0.002 0.000 0.877 84 L CB 0.098 42.151 42.059 -0.009 0.000 1.009 84 L HN 0.293 nan 8.230 nan 0.000 0.447 85 G N -0.409 108.382 108.800 -0.013 0.000 2.157 85 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 85 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 85 G C 0.483 175.340 174.900 -0.072 0.000 0.979 85 G CA -0.154 44.936 45.100 -0.017 0.000 0.650 85 G HN 0.514 nan 8.290 nan 0.000 0.529 86 G N -0.894 107.817 108.800 -0.149 0.000 2.532 86 G HA2 0.877 4.837 3.960 -0.000 0.000 0.291 86 G HA3 0.877 4.837 3.960 -0.000 0.000 0.291 86 G C 0.289 174.876 174.900 -0.522 0.000 1.349 86 G CA -0.178 44.778 45.100 -0.239 0.000 1.038 86 G HN 1.461 nan 8.290 nan 0.000 0.518 87 G N -1.788 106.699 108.800 -0.521 0.000 2.677 87 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 87 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 87 G C -0.991 173.699 174.900 -0.350 0.000 1.435 87 G CA -0.904 43.755 45.100 -0.735 0.000 0.826 87 G HN 0.590 nan 8.290 nan 0.000 0.491 88 L N 0.860 121.985 121.223 -0.163 0.000 2.453 88 L HA 0.331 4.671 4.340 -0.000 0.000 0.261 88 L C -1.655 175.213 176.870 -0.004 0.000 1.179 88 L CA -1.447 53.384 54.840 -0.014 0.000 0.813 88 L CB 0.700 42.816 42.059 0.096 0.000 1.110 88 L HN 0.266 nan 8.230 nan 0.000 0.466 89 P HA 0.040 nan 4.420 nan 0.000 0.266 89 P C 0.208 177.506 177.300 -0.003 0.000 1.195 89 P CA -0.159 62.934 63.100 -0.011 0.000 0.768 89 P CB 0.536 32.227 31.700 -0.015 0.000 0.838 90 R N 2.001 122.501 120.500 0.001 0.000 2.105 90 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 90 R C 0.554 176.852 176.300 -0.003 0.000 1.135 90 R CA 1.419 57.522 56.100 0.006 0.000 0.967 90 R CB 0.020 30.323 30.300 0.006 0.000 0.861 90 R HN 0.542 nan 8.270 nan 0.000 0.442 91 D N -0.486 119.909 120.400 -0.010 0.000 2.185 91 D HA 0.027 4.667 4.640 -0.000 0.000 0.247 91 D C 0.674 176.957 176.300 -0.028 0.000 1.027 91 D CA -0.318 53.673 54.000 -0.014 0.000 0.861 91 D CB 1.598 42.393 40.800 -0.008 0.000 1.202 91 D HN 0.142 nan 8.370 nan 0.000 0.453 92 I N 3.440 123.987 120.570 -0.037 0.000 2.493 92 I HA -0.191 3.979 4.170 -0.000 0.000 0.254 92 I C 2.031 178.129 176.117 -0.031 0.000 1.160 92 I CA 0.826 62.091 61.300 -0.058 0.000 1.445 92 I CB 0.213 38.182 38.000 -0.052 0.000 1.086 92 I HN 0.329 nan 8.210 nan 0.000 0.433 93 R N 0.001 120.491 120.500 -0.016 0.000 2.090 93 R HA -0.145 4.195 4.340 -0.000 0.000 0.228 93 R C 2.240 178.544 176.300 0.007 0.000 1.110 93 R CA 1.252 57.352 56.100 -0.000 0.000 0.973 93 R CB -0.328 29.974 30.300 0.003 0.000 0.869 93 R HN 0.473 nan 8.270 nan 0.000 0.440 94 Q N 0.577 120.376 119.800 -0.001 0.000 2.061 94 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 94 Q C 2.151 178.154 176.000 0.004 0.000 0.984 94 Q CA 1.460 57.264 55.803 0.001 0.000 0.846 94 Q CB -0.192 28.543 28.738 -0.005 0.000 0.902 94 Q HN 0.202 nan 8.270 nan 0.000 0.421 95 L N 0.465 121.684 121.223 -0.006 0.000 2.012 95 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 95 L C 2.180 179.073 176.870 0.037 0.000 1.073 95 L CA 2.069 56.910 54.840 0.001 0.000 0.748 95 L CB -0.609 41.419 42.059 -0.051 0.000 0.891 95 L HN 0.179 nan 8.230 nan 0.000 0.431 96 A N -0.896 121.951 122.820 0.044 0.000 1.908 96 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 96 A C 2.004 179.626 177.584 0.063 0.000 1.181 96 A CA 2.027 54.109 52.037 0.075 0.000 0.627 96 A CB -0.832 18.212 19.000 0.073 0.000 0.818 96 A HN 0.546 nan 8.150 nan 0.000 0.445 97 D N -0.011 120.415 120.400 0.043 0.000 2.144 97 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 97 D C 1.773 178.086 176.300 0.022 0.000 0.978 97 D CA 1.545 55.566 54.000 0.033 0.000 0.833 97 D CB -0.331 40.484 40.800 0.025 0.000 0.961 97 D HN 0.736 nan 8.370 nan 0.000 0.470 98 I N -1.627 118.954 120.570 0.018 0.000 3.793 98 I HA 0.127 4.297 4.170 -0.000 0.000 0.315 98 I C 0.760 176.880 176.117 0.005 0.000 1.275 98 I CA -0.268 61.035 61.300 0.006 0.000 1.214 98 I CB 0.044 38.043 38.000 -0.001 0.000 1.018 98 I HN -0.272 nan 8.210 nan 0.000 0.439 99 S N 1.757 117.470 115.700 0.023 0.000 2.563 99 S HA 0.222 4.692 4.470 -0.000 0.000 0.294 99 S C 1.581 176.176 174.600 -0.010 0.000 1.279 99 S CA 0.388 58.604 58.200 0.025 0.000 1.069 99 S CB 1.067 64.302 63.200 0.058 0.000 0.828 99 S HN 0.552 nan 8.310 nan 0.000 0.497 100 A N 4.397 127.193 122.820 -0.040 0.000 2.019 100 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 100 A C 1.010 178.561 177.584 -0.055 0.000 1.164 100 A CA 0.841 52.832 52.037 -0.077 0.000 0.644 100 A CB -0.735 18.171 19.000 -0.158 0.000 0.805 100 A HN 0.836 nan 8.150 nan 0.000 0.449 101 C N -1.632 117.650 119.300 -0.030 0.000 2.529 101 C HA 0.642 5.102 4.460 -0.000 0.000 0.329 101 C C 0.964 175.934 174.990 -0.033 0.000 1.194 101 C CA -0.955 58.049 59.018 -0.023 0.000 1.779 101 C CB 1.152 28.892 27.740 0.000 0.000 2.322 101 C HN 0.444 nan 8.230 nan 0.000 0.500 102 S N 0.309 115.978 115.700 -0.051 0.000 2.573 102 S HA 0.071 4.541 4.470 -0.000 0.000 0.277 102 S C -0.317 174.159 174.600 -0.208 0.000 1.346 102 S CA -0.076 58.065 58.200 -0.097 0.000 1.034 102 S CB 0.005 63.159 63.200 -0.077 0.000 0.879 102 S HN 0.742 nan 8.310 nan 0.000 0.528 103 D N 2.379 122.546 120.400 -0.388 0.000 2.417 103 D HA 0.333 4.973 4.640 -0.000 0.000 0.250 103 D C -0.006 175.677 176.300 -1.028 0.000 1.166 103 D CA 0.397 53.877 54.000 -0.865 0.000 0.881 103 D CB 0.530 40.519 40.800 -1.353 0.000 1.164 103 D HN 0.577 nan 8.370 nan 0.000 0.467 104 A N 3.948 126.196 122.820 -0.954 0.000 3.063 104 A HA 0.119 4.439 4.320 -0.000 0.000 0.263 104 A C -0.509 176.762 177.584 -0.521 0.000 1.736 104 A CA -0.371 51.367 52.037 -0.498 0.000 1.408 104 A CB -0.920 18.041 19.000 -0.063 0.000 1.108 104 A HN 0.563 nan 8.150 nan 0.000 0.621 105 Y N -0.257 119.819 120.300 -0.373 0.000 2.457 105 Y HA 0.175 4.725 4.550 -0.000 0.000 0.341 105 Y C 0.784 176.604 175.900 -0.134 0.000 1.240 105 Y CA -0.548 57.417 58.100 -0.226 0.000 1.437 105 Y CB 0.516 38.886 38.460 -0.150 0.000 1.328 105 Y HN 0.475 nan 8.280 nan 0.000 0.588 106 L N 6.712 127.976 121.223 0.068 0.000 2.534 106 L HA 0.143 4.483 4.340 -0.000 0.000 0.271 106 L C -2.005 174.868 176.870 0.005 0.000 1.178 106 L CA -1.369 53.433 54.840 -0.063 0.000 0.907 106 L CB -0.223 41.673 42.059 -0.272 0.000 1.164 106 L HN 0.401 nan 8.230 nan 0.000 0.482 107 P HA 0.051 nan 4.420 nan 0.000 0.274 107 P C 0.052 177.431 177.300 0.132 0.000 1.260 107 P CA -0.274 62.869 63.100 0.071 0.000 0.793 107 P CB 0.700 32.435 31.700 0.058 0.000 1.048 108 E N -0.262 119.991 120.200 0.089 0.000 2.072 108 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 108 E C 0.716 177.357 176.600 0.068 0.000 0.982 108 E CA 0.682 57.137 56.400 0.091 0.000 0.803 108 E CB -0.081 29.638 29.700 0.032 0.000 0.755 108 E HN 0.327 nan 8.360 nan 0.000 0.453 109 N N 1.141 119.845 118.700 0.006 0.000 3.209 109 N HA -0.023 4.717 4.740 -0.000 0.000 0.309 109 N C 0.525 175.980 175.510 -0.092 0.000 1.384 109 N CA -0.220 52.769 53.050 -0.101 0.000 1.173 109 N CB -0.256 38.181 38.487 -0.083 0.000 1.460 109 N HN 0.342 nan 8.380 nan 0.000 0.534 110 W N 0.190 121.469 121.300 -0.035 0.000 2.465 110 W HA -0.023 4.637 4.660 -0.000 0.000 0.268 110 W C 0.520 177.038 176.519 -0.002 0.000 1.242 110 W CA 0.110 57.435 57.345 -0.033 0.000 1.248 110 W CB -0.312 29.110 29.460 -0.063 0.000 1.118 110 W HN 0.171 nan 8.180 nan 0.000 0.587 111 K N 0.634 120.641 120.400 -0.656 0.000 2.280 111 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 111 K C 0.340 176.824 176.600 -0.193 0.000 1.047 111 K CA 1.104 57.061 56.287 -0.551 0.000 0.942 111 K CB -0.348 31.715 32.500 -0.728 0.000 0.739 111 K HN -0.109 nan 8.250 nan 0.000 0.457 112 D N 1.095 121.409 120.400 -0.143 0.000 2.336 112 D HA 0.022 4.662 4.640 -0.000 0.000 0.249 112 D C -1.631 174.661 176.300 -0.013 0.000 1.213 112 D CA -2.419 51.539 54.000 -0.069 0.000 0.870 112 D CB 1.278 42.035 40.800 -0.071 0.000 1.076 112 D HN -0.067 nan 8.370 nan 0.000 0.483 113 P HA -0.135 nan 4.420 nan 0.000 0.222 113 P C 0.885 178.179 177.300 -0.011 0.000 1.147 113 P CA 0.819 63.933 63.100 0.023 0.000 0.790 113 P CB 0.394 32.106 31.700 0.021 0.000 0.780 114 K N -0.013 120.367 120.400 -0.033 0.000 2.147 114 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 114 K C 2.035 178.600 176.600 -0.057 0.000 1.049 114 K CA 0.979 57.229 56.287 -0.060 0.000 0.936 114 K CB -0.143 32.311 32.500 -0.077 0.000 0.722 114 K HN 0.175 nan 8.250 nan 0.000 0.446 115 E N 0.976 121.156 120.200 -0.033 0.000 2.077 115 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 115 E C 2.089 178.670 176.600 -0.031 0.000 0.989 115 E CA 0.970 57.358 56.400 -0.021 0.000 0.800 115 E CB -0.162 29.541 29.700 0.004 0.000 0.746 115 E HN 0.364 nan 8.360 nan 0.000 0.452 116 I N 0.981 121.538 120.570 -0.021 0.000 2.226 116 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 116 I C 2.542 178.555 176.117 -0.173 0.000 1.100 116 I CA 0.901 62.160 61.300 -0.069 0.000 1.374 116 I CB -0.386 37.598 38.000 -0.026 0.000 1.057 116 I HN 0.061 nan 8.210 nan 0.000 0.413 117 L N 0.595 121.726 121.223 -0.154 0.000 2.083 117 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 117 L C 2.572 179.325 176.870 -0.195 0.000 1.083 117 L CA 1.487 56.198 54.840 -0.214 0.000 0.752 117 L CB -0.536 41.470 42.059 -0.089 0.000 0.899 117 L HN 0.196 nan 8.230 nan 0.000 0.433 118 K N -0.413 119.919 120.400 -0.113 0.000 2.032 118 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 118 K C 2.027 178.580 176.600 -0.078 0.000 1.048 118 K CA 1.334 57.584 56.287 -0.061 0.000 0.927 118 K CB -0.262 32.218 32.500 -0.034 0.000 0.712 118 K HN 0.080 nan 8.250 nan 0.000 0.441 119 V N 1.776 121.623 119.914 -0.113 0.000 2.343 119 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 119 V C 2.206 178.195 176.094 -0.175 0.000 1.051 119 V CA 1.594 63.824 62.300 -0.116 0.000 1.036 119 V CB -0.440 31.314 31.823 -0.115 0.000 0.654 119 V HN 0.266 nan 8.190 nan 0.000 0.451 120 L N -0.822 120.180 121.223 -0.368 0.000 2.012 120 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 120 L C 2.467 179.157 176.870 -0.300 0.000 1.073 120 L CA 1.407 55.879 54.840 -0.613 0.000 0.748 120 L CB -0.646 40.587 42.059 -1.376 0.000 0.891 120 L HN 0.334 nan 8.230 nan 0.000 0.431 121 L N -0.166 120.937 121.223 -0.200 0.000 2.046 121 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 121 L C 2.509 179.452 176.870 0.121 0.000 1.077 121 L CA 1.783 56.688 54.840 0.107 0.000 0.747 121 L CB -0.567 41.581 42.059 0.150 0.000 0.896 121 L HN 0.229 nan 8.230 nan 0.000 0.432 122 E N -0.347 119.888 120.200 0.058 0.000 2.110 122 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 122 E C 2.127 178.776 176.600 0.082 0.000 0.988 122 E CA 1.174 57.611 56.400 0.061 0.000 0.804 122 E CB -0.299 29.417 29.700 0.027 0.000 0.745 122 E HN 0.661 nan 8.360 nan 0.000 0.458 123 A N 1.793 124.675 122.820 0.103 0.000 1.902 123 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 123 A C 2.019 179.733 177.584 0.216 0.000 1.181 123 A CA 1.226 53.361 52.037 0.164 0.000 0.623 123 A CB -0.220 18.949 19.000 0.281 0.000 0.818 123 A HN 0.060 nan 8.150 nan 0.000 0.443 124 E N 0.021 120.388 120.200 0.279 0.000 2.106 124 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 124 E C 2.158 178.873 176.600 0.192 0.000 0.984 124 E CA 1.222 57.803 56.400 0.301 0.000 0.806 124 E CB -0.446 29.498 29.700 0.406 0.000 0.750 124 E HN 0.781 nan 8.360 nan 0.000 0.458 125 Q N -0.097 119.796 119.800 0.154 0.000 2.124 125 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 125 Q C 2.434 178.477 176.000 0.072 0.000 0.977 125 Q CA 1.347 57.211 55.803 0.102 0.000 0.850 125 Q CB -0.308 28.483 28.738 0.088 0.000 0.901 125 Q HN 0.314 nan 8.270 nan 0.000 0.429 126 C N 0.281 119.622 119.300 0.069 0.000 2.446 126 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 126 C C 2.818 177.818 174.990 0.017 0.000 1.275 126 C CA 1.006 60.043 59.018 0.031 0.000 1.727 126 C CB -0.974 26.780 27.740 0.024 0.000 2.010 126 C HN 0.587 nan 8.230 nan 0.000 0.486 127 A N 0.368 123.231 122.820 0.071 0.000 1.933 127 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 127 A C 2.086 179.752 177.584 0.138 0.000 1.175 127 A CA 1.929 54.025 52.037 0.098 0.000 0.628 127 A CB -0.688 18.462 19.000 0.249 0.000 0.814 127 A HN 0.679 nan 8.150 nan 0.000 0.444 128 I N -0.963 119.680 120.570 0.122 0.000 2.142 128 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 128 I C 2.799 178.954 176.117 0.063 0.000 1.078 128 I CA 1.542 62.901 61.300 0.099 0.000 1.343 128 I CB -0.349 37.687 38.000 0.060 0.000 1.046 128 I HN 0.284 nan 8.210 nan 0.000 0.405 129 R N 0.031 120.545 120.500 0.025 0.000 2.105 129 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 129 R C 2.321 178.596 176.300 -0.042 0.000 1.135 129 R CA 2.029 58.127 56.100 -0.004 0.000 0.967 129 R CB -0.595 29.698 30.300 -0.011 0.000 0.861 129 R HN 0.405 nan 8.270 nan 0.000 0.442 130 T N -0.388 114.100 114.554 -0.110 0.000 2.674 130 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 130 T C 1.401 175.930 174.700 -0.284 0.000 1.039 130 T CA 1.396 63.335 62.100 -0.268 0.000 1.150 130 T CB -0.298 68.292 68.868 -0.463 0.000 0.864 130 T HN 0.451 nan 8.240 nan 0.000 0.427 131 W N 1.316 122.594 121.300 -0.037 0.000 2.467 131 W HA 0.113 4.773 4.660 -0.000 0.000 0.275 131 W C 2.518 178.999 176.519 -0.063 0.000 1.239 131 W CA -0.010 57.296 57.345 -0.065 0.000 1.266 131 W CB -0.043 29.351 29.460 -0.111 0.000 1.112 131 W HN 0.101 nan 8.180 nan 0.000 0.576 132 K N 1.500 121.986 120.400 0.144 0.000 2.097 132 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 132 K C 1.745 178.385 176.600 0.066 0.000 1.049 132 K CA 1.912 58.247 56.287 0.079 0.000 0.933 132 K CB -0.453 32.073 32.500 0.043 0.000 0.717 132 K HN 0.173 nan 8.250 nan 0.000 0.442 133 E N -0.336 119.885 120.200 0.035 0.000 2.077 133 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 133 E C 1.717 178.352 176.600 0.058 0.000 0.989 133 E CA 1.422 57.836 56.400 0.024 0.000 0.800 133 E CB 0.069 29.756 29.700 -0.020 0.000 0.746 133 E HN 0.144 nan 8.360 nan 0.000 0.452 134 V N 0.487 120.447 119.914 0.077 0.000 2.343 134 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 134 V C 2.539 178.738 176.094 0.175 0.000 1.051 134 V CA 1.625 64.002 62.300 0.128 0.000 1.036 134 V CB -0.494 31.459 31.823 0.217 0.000 0.654 134 V HN 0.542 nan 8.190 nan 0.000 0.451 135 C N -0.611 118.792 119.300 0.173 0.000 2.413 135 C HA -0.106 4.354 4.460 -0.000 0.000 0.276 135 C C 1.418 176.618 174.990 0.350 0.000 1.248 135 C CA -0.031 59.141 59.018 0.257 0.000 1.742 135 C CB -1.039 26.783 27.740 0.136 0.000 2.017 135 C HN 0.564 nan 8.230 nan 0.000 0.481 139 Y N 3.897 124.224 120.300 0.044 0.000 2.745 139 Y HA 0.385 4.935 4.550 -0.000 0.000 0.335 139 Y C 1.425 177.237 175.900 -0.147 0.000 1.212 139 Y CA 0.989 58.977 58.100 -0.186 0.000 1.535 139 Y CB -0.311 38.080 38.460 -0.115 0.000 1.220 139 Y HN 0.806 nan 8.280 nan 0.000 0.531 140 G N 4.547 112.918 108.800 -0.714 0.000 2.148 140 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 140 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 140 G C 0.660 175.379 174.900 -0.301 0.000 0.981 140 G CA 0.682 45.404 45.100 -0.631 0.000 0.670 140 G HN 0.688 nan 8.290 nan 0.000 0.528 141 K N -1.541 118.747 120.400 -0.186 0.000 2.703 141 K HA 0.151 4.471 4.320 -0.000 0.000 0.196 141 K C -0.364 176.209 176.600 -0.044 0.000 1.457 141 K CA 0.141 56.373 56.287 -0.091 0.000 1.115 141 K CB 0.750 33.219 32.500 -0.052 0.000 1.661 141 K HN 0.092 nan 8.250 nan 0.000 0.552 142 D N 1.573 121.967 120.400 -0.009 0.000 2.404 142 D HA 0.232 4.872 4.640 -0.000 0.000 0.267 142 D C -2.299 174.044 176.300 0.072 0.000 1.194 142 D CA -2.291 51.728 54.000 0.032 0.000 0.910 142 D CB 1.547 42.380 40.800 0.056 0.000 1.090 142 D HN -0.188 nan 8.370 nan 0.000 0.511 143 P HA -0.155 nan 4.420 nan 0.000 0.216 143 P C 1.351 178.716 177.300 0.108 0.000 1.150 143 P CA 0.975 64.119 63.100 0.073 0.000 0.837 143 P CB 0.433 32.148 31.700 0.025 0.000 0.786 144 R N -0.358 120.182 120.500 0.067 0.000 2.070 144 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 144 R C 2.030 178.362 176.300 0.054 0.000 1.138 144 R CA 2.515 58.645 56.100 0.049 0.000 0.936 144 R CB -1.629 28.689 30.300 0.030 0.000 0.839 144 R HN 0.025 nan 8.270 nan 0.000 0.429 145 T N 0.194 114.789 114.554 0.069 0.000 2.788 145 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 145 T C 1.410 176.156 174.700 0.077 0.000 1.044 145 T CA 1.556 63.696 62.100 0.067 0.000 1.139 145 T CB -0.572 68.347 68.868 0.085 0.000 0.867 145 T HN 0.360 nan 8.240 nan 0.000 0.454 146 Y N 2.158 122.475 120.300 0.027 0.000 2.145 146 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 146 Y C 2.274 178.177 175.900 0.006 0.000 1.145 146 Y CA 1.785 59.908 58.100 0.037 0.000 1.148 146 Y CB -0.566 37.926 38.460 0.054 0.000 0.981 146 Y HN 0.180 nan 8.280 nan 0.000 0.507 147 D N -0.268 120.158 120.400 0.043 0.000 2.123 147 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 147 D C 2.085 178.283 176.300 -0.170 0.000 0.992 147 D CA 1.914 55.883 54.000 -0.051 0.000 0.833 147 D CB -0.324 40.497 40.800 0.035 0.000 0.954 147 D HN 0.464 nan 8.370 nan 0.000 0.455 148 L N -0.134 121.003 121.223 -0.144 0.000 2.056 148 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 148 L C 2.637 179.302 176.870 -0.342 0.000 1.078 148 L CA 1.058 55.780 54.840 -0.198 0.000 0.749 148 L CB -0.590 41.386 42.059 -0.137 0.000 0.901 148 L HN 0.062 nan 8.230 nan 0.000 0.433 149 A N -0.336 122.295 122.820 -0.314 0.000 1.902 149 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 149 A C 2.314 179.639 177.584 -0.432 0.000 1.181 149 A CA 1.716 53.535 52.037 -0.363 0.000 0.623 149 A CB -0.635 18.326 19.000 -0.064 0.000 0.818 149 A HN 0.491 nan 8.150 nan 0.000 0.443 150 Q N 0.078 119.579 119.800 -0.499 0.000 2.061 150 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 150 Q C 2.220 178.012 176.000 -0.346 0.000 0.984 150 Q CA 1.890 57.409 55.803 -0.474 0.000 0.846 150 Q CB -0.382 27.974 28.738 -0.637 0.000 0.902 150 Q HN 0.679 nan 8.270 nan 0.000 0.421 151 R N -0.123 120.182 120.500 -0.325 0.000 2.096 151 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 151 R C 2.549 178.620 176.300 -0.382 0.000 1.139 151 R CA 1.766 57.701 56.100 -0.275 0.000 0.952 151 R CB -0.404 29.765 30.300 -0.217 0.000 0.854 151 R HN 0.379 nan 8.270 nan 0.000 0.436 152 I N 0.709 120.913 120.570 -0.610 0.000 2.163 152 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 152 I C 2.563 178.216 176.117 -0.773 0.000 1.081 152 I CA 1.006 61.695 61.300 -1.019 0.000 1.353 152 I CB -0.315 36.728 38.000 -1.595 0.000 1.054 152 I HN 0.219 nan 8.210 nan 0.000 0.407 153 L N 0.495 121.382 121.223 -0.560 0.000 2.051 153 L HA -0.348 3.992 4.340 -0.000 0.000 0.214 153 L C 2.639 179.369 176.870 -0.234 0.000 1.076 153 L CA 1.877 56.564 54.840 -0.254 0.000 0.758 153 L CB -0.402 41.576 42.059 -0.135 0.000 0.890 153 L HN 0.414 nan 8.230 nan 0.000 0.433 154 Q N -0.444 119.207 119.800 -0.249 0.000 2.096 154 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 154 Q C 1.979 177.835 176.000 -0.240 0.000 0.982 154 Q CA 2.183 57.868 55.803 -0.196 0.000 0.850 154 Q CB 0.054 28.695 28.738 -0.162 0.000 0.901 154 Q HN 0.593 nan 8.270 nan 0.000 0.422 155 E N -0.488 119.525 120.200 -0.311 0.000 2.158 155 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 155 E C 1.837 177.976 176.600 -0.768 0.000 0.982 155 E CA 0.550 56.691 56.400 -0.433 0.000 0.823 155 E CB 0.205 29.772 29.700 -0.222 0.000 0.766 155 E HN 0.325 nan 8.360 nan 0.000 0.468 156 E N 0.871 120.774 120.200 -0.494 0.000 2.110 156 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 156 E C 2.150 178.613 176.600 -0.228 0.000 0.988 156 E CA 0.706 56.922 56.400 -0.306 0.000 0.804 156 E CB -0.226 29.452 29.700 -0.037 0.000 0.745 156 E HN 0.354 nan 8.360 nan 0.000 0.458 157 I N 1.377 121.820 120.570 -0.211 0.000 2.179 157 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 157 I C 2.351 178.326 176.117 -0.236 0.000 1.088 157 I CA 1.310 62.517 61.300 -0.155 0.000 1.357 157 I CB -0.237 37.694 38.000 -0.115 0.000 1.051 157 I HN 0.082 nan 8.210 nan 0.000 0.409 158 E N -0.174 119.806 120.200 -0.366 0.000 2.077 158 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 158 E C 2.080 178.034 176.600 -1.077 0.000 0.989 158 E CA 1.342 57.416 56.400 -0.544 0.000 0.800 158 E CB -0.229 29.198 29.700 -0.456 0.000 0.746 158 E HN 0.662 nan 8.360 nan 0.000 0.452 159 H N 0.132 118.560 119.070 -1.069 0.000 2.353 159 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 159 H C 2.300 177.275 175.328 -0.589 0.000 1.090 159 H CA 0.908 56.312 56.048 -1.073 0.000 1.327 159 H CB 0.110 29.626 29.762 -0.411 0.000 1.383 159 H HN 0.168 nan 8.280 nan 0.000 0.508 160 E N 1.059 121.204 120.200 -0.093 0.000 2.077 160 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 160 E C 2.456 179.082 176.600 0.042 0.000 0.989 160 E CA 0.837 57.289 56.400 0.087 0.000 0.800 160 E CB -0.058 29.692 29.700 0.082 0.000 0.746 160 E HN 0.448 nan 8.360 nan 0.000 0.452 161 A N 0.888 123.669 122.820 -0.065 0.000 1.940 161 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 161 A C 1.787 179.456 177.584 0.141 0.000 1.176 161 A CA 1.383 53.437 52.037 0.028 0.000 0.631 161 A CB -0.976 18.027 19.000 0.006 0.000 0.814 161 A HN 0.440 nan 8.150 nan 0.000 0.446 162 W N -0.722 120.500 121.300 -0.131 0.000 2.335 162 W HA -0.094 4.566 4.660 -0.000 0.000 0.311 162 W C 1.960 178.397 176.519 -0.137 0.000 1.213 162 W CA 0.715 57.924 57.345 -0.227 0.000 1.274 162 W CB -1.698 27.471 29.460 -0.484 0.000 1.148 162 W HN 0.387 nan 8.180 nan 0.000 0.498 163 F N -0.274 119.864 119.950 0.313 0.000 2.293 163 F HA -0.020 4.507 4.527 -0.000 0.000 0.297 163 F C 2.335 178.244 175.800 0.182 0.000 1.089 163 F CA 0.519 58.636 58.000 0.196 0.000 1.377 163 F CB -1.590 37.502 39.000 0.152 0.000 1.051 163 F HN -0.222 nan 8.300 nan 0.000 0.511 164 L N -0.118 121.321 121.223 0.361 0.000 2.083 164 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 164 L C 2.490 179.549 176.870 0.314 0.000 1.083 164 L CA 1.605 56.661 54.840 0.360 0.000 0.752 164 L CB -0.546 41.657 42.059 0.241 0.000 0.899 164 L HN 0.168 nan 8.230 nan 0.000 0.433 165 E N 0.225 120.562 120.200 0.228 0.000 2.150 165 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 165 E C 2.277 178.961 176.600 0.140 0.000 0.985 165 E CA 0.790 57.291 56.400 0.169 0.000 0.814 165 E CB 0.103 29.886 29.700 0.138 0.000 0.752 165 E HN 0.445 nan 8.360 nan 0.000 0.466 166 L N 0.169 121.484 121.223 0.155 0.000 2.049 166 L HA -0.103 4.237 4.340 -0.000 0.000 0.203 166 L C 2.535 179.427 176.870 0.037 0.000 1.074 166 L CA 0.608 55.511 54.840 0.104 0.000 0.749 166 L CB -0.327 41.824 42.059 0.153 0.000 0.907 166 L HN 0.212 nan 8.230 nan 0.000 0.439 167 L N -1.692 119.534 121.223 0.005 0.000 1.994 167 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 167 L C 0.694 177.314 176.870 -0.415 0.000 1.071 167 L CA 1.255 55.936 54.840 -0.266 0.000 0.745 167 L CB -0.085 41.705 42.059 -0.448 0.000 0.892 167 L HN 0.101 nan 8.230 nan 0.000 0.431 168 Y N -1.907 118.431 120.300 0.065 0.000 2.654 168 Y HA 0.415 4.965 4.550 -0.000 0.000 0.328 168 Y C 1.105 177.032 175.900 0.046 0.000 1.174 168 Y CA -0.726 57.403 58.100 0.049 0.000 1.293 168 Y CB 0.376 38.865 38.460 0.049 0.000 1.464 168 Y HN -0.242 nan 8.280 nan 0.000 0.559 169 G N 0.230 109.155 108.800 0.207 0.000 3.591 169 G HA2 0.097 4.057 3.960 -0.000 0.000 0.282 169 G HA3 0.097 4.057 3.960 -0.000 0.000 0.282 169 G C -0.026 174.940 174.900 0.110 0.000 1.238 169 G CA -0.399 44.773 45.100 0.120 0.000 0.993 169 G HN 0.346 nan 8.290 nan 0.000 0.542 170 R N 1.490 122.075 120.500 0.141 0.000 2.210 170 R HA 0.296 4.636 4.340 -0.000 0.000 0.338 170 R C -2.247 174.108 176.300 0.091 0.000 1.062 170 R CA -1.667 54.495 56.100 0.104 0.000 0.902 170 R CB 0.879 31.241 30.300 0.104 0.000 1.050 170 R HN 0.019 nan 8.270 nan 0.000 0.461 171 P HA -0.030 nan 4.420 nan 0.000 0.268 171 P C -0.482 176.863 177.300 0.075 0.000 1.208 171 P CA 0.150 63.288 63.100 0.063 0.000 0.777 171 P CB 1.428 33.156 31.700 0.047 0.000 0.875 172 S N 1.066 116.818 115.700 0.087 0.000 5.461 172 S HA 0.506 4.976 4.470 -0.000 0.000 0.132 172 S C 0.671 175.347 174.600 0.126 0.000 1.056 172 S CA 0.510 58.777 58.200 0.111 0.000 1.361 172 S CB -0.025 63.269 63.200 0.156 0.000 2.077 172 S HN 0.562 nan 8.310 nan 0.000 0.692 173 G N 1.266 110.165 108.800 0.166 0.000 3.321 173 G HA2 0.584 4.544 3.960 -0.000 0.000 0.169 173 G HA3 0.584 4.544 3.960 -0.000 0.000 0.169 173 G C -1.340 173.654 174.900 0.158 0.000 1.153 173 G CA 0.043 45.256 45.100 0.188 0.000 1.007 173 G HN 0.768 nan 8.290 nan 0.000 0.668 174 H N 0.000 119.088 119.070 0.030 0.000 2.539 174 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 174 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 174 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 174 H HN 0.000 nan 8.280 nan 0.000 0.496