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 2d1l_1_A DATA FIRST_RESID -2 DATA SEQUENCE AGHXEAVIEK ECSALGGLFQ TIISDXKGSY PVWEDFINKA GKLQSQLRTT DATA SEQUENCE VVAAAAFLDA FQKVADXATN TRGGTREIGS ALTRXCXRHR SIEAKLRQFS DATA SEQUENCE SALIDCLINP LQEQXEEWKK VANQLDKDHA KEYKKARQEI KKKSSDTLKL DATA SEQUENCE QKKAKKVDAQ GRGDIQPQLD SALQDVNDKY LLLEETEKQA VRKALIEERG DATA SEQUENCE RFCTFISXLR PVIEEEISXL GEITHLQTIS EDLKSLTXDP HKLPSSSEQ 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.560 177.584 -0.040 0.000 1.274 -2 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 -2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 -1 G N -0.091 108.666 108.800 -0.072 0.000 3.217 -1 G HA2 0.562 4.517 3.960 -0.007 0.000 0.213 -1 G HA3 0.562 4.517 3.960 -0.007 0.000 0.213 -1 G C 0.058 174.936 174.900 -0.037 0.000 1.294 -1 G CA -0.183 44.902 45.100 -0.026 0.000 0.987 -1 G HN 1.104 nan 8.290 nan 0.000 0.584 3 A N 1.197 123.799 122.820 -0.363 0.000 1.972 3 A HA -0.108 4.208 4.320 -0.007 0.000 0.219 3 A C 2.182 179.633 177.584 -0.221 0.000 1.169 3 A CA 1.818 53.706 52.037 -0.247 0.000 0.635 3 A CB -0.601 18.297 19.000 -0.170 0.000 0.810 3 A HN 0.098 nan 8.150 nan 0.000 0.446 4 V N 0.207 119.943 119.914 -0.298 0.000 2.307 4 V HA -0.265 3.851 4.120 -0.007 0.000 0.245 4 V C 2.414 178.425 176.094 -0.138 0.000 1.045 4 V CA 2.038 64.200 62.300 -0.230 0.000 1.024 4 V CB -0.667 30.977 31.823 -0.297 0.000 0.651 4 V HN 0.589 nan 8.190 nan 0.000 0.449 5 I N -0.546 119.934 120.570 -0.150 0.000 2.179 5 I HA -0.208 3.958 4.170 -0.007 0.000 0.242 5 I C 2.686 178.796 176.117 -0.012 0.000 1.088 5 I CA 1.382 62.643 61.300 -0.065 0.000 1.357 5 I CB -0.525 37.446 38.000 -0.049 0.000 1.051 5 I HN 0.303 nan 8.210 nan 0.000 0.409 6 E N 1.083 121.252 120.200 -0.051 0.000 2.086 6 E HA -0.271 4.075 4.350 -0.007 0.000 0.200 6 E C 2.114 178.738 176.600 0.040 0.000 1.012 6 E CA 1.571 57.992 56.400 0.036 0.000 0.812 6 E CB -0.113 29.582 29.700 -0.009 0.000 0.743 6 E HN 0.260 nan 8.360 nan 0.000 0.453 7 K N 0.581 120.979 120.400 -0.002 0.000 2.217 7 K HA -0.107 4.209 4.320 -0.007 0.000 0.202 7 K C 1.889 178.502 176.600 0.022 0.000 1.051 7 K CA 0.811 57.103 56.287 0.009 0.000 0.952 7 K CB -0.243 32.250 32.500 -0.012 0.000 0.736 7 K HN 0.024 nan 8.250 nan 0.000 0.453 8 E N -0.012 120.198 120.200 0.018 0.000 2.072 8 E HA -0.099 4.247 4.350 -0.007 0.000 0.190 8 E C 1.672 178.305 176.600 0.055 0.000 0.982 8 E CA 1.207 57.625 56.400 0.029 0.000 0.803 8 E CB -0.390 29.322 29.700 0.019 0.000 0.755 8 E HN 0.220 nan 8.360 nan 0.000 0.453 9 C N 0.044 119.390 119.300 0.076 0.000 2.413 9 C HA -0.074 4.381 4.460 -0.007 0.000 0.276 9 C C 2.840 177.903 174.990 0.122 0.000 1.248 9 C CA 1.177 60.264 59.018 0.115 0.000 1.742 9 C CB -1.124 26.706 27.740 0.150 0.000 2.017 9 C HN 0.406 nan 8.230 nan 0.000 0.481 10 S N 0.742 116.502 115.700 0.100 0.000 2.383 10 S HA -0.076 4.389 4.470 -0.007 0.000 0.227 10 S C 2.192 176.830 174.600 0.063 0.000 1.026 10 S CA 1.282 59.532 58.200 0.084 0.000 0.981 10 S CB -0.411 62.829 63.200 0.067 0.000 0.818 10 S HN 0.718 nan 8.310 nan 0.000 0.472 11 A N 1.421 124.272 122.820 0.052 0.000 1.877 11 A HA 0.004 4.320 4.320 -0.007 0.000 0.216 11 A C 2.109 179.723 177.584 0.050 0.000 1.186 11 A CA 1.141 53.202 52.037 0.041 0.000 0.620 11 A CB -0.710 18.309 19.000 0.031 0.000 0.822 11 A HN 0.444 nan 8.150 nan 0.000 0.443 12 L N -0.740 120.521 121.223 0.063 0.000 2.056 12 L HA -0.092 4.244 4.340 -0.007 0.000 0.207 12 L C 2.849 179.775 176.870 0.092 0.000 1.078 12 L CA 1.057 55.941 54.840 0.074 0.000 0.749 12 L CB -0.781 41.324 42.059 0.077 0.000 0.901 12 L HN 0.487 nan 8.230 nan 0.000 0.433 13 G N -0.346 108.512 108.800 0.097 0.000 2.418 13 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.217 13 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.217 13 G C 1.590 176.540 174.900 0.084 0.000 1.158 13 G CA 0.749 45.904 45.100 0.092 0.000 0.771 13 G HN 0.483 nan 8.290 nan 0.000 0.545 14 G N 0.816 109.652 108.800 0.060 0.000 2.421 14 G HA2 -0.131 3.825 3.960 -0.007 0.000 0.216 14 G HA3 -0.131 3.825 3.960 -0.007 0.000 0.216 14 G C 1.746 176.664 174.900 0.030 0.000 1.171 14 G CA 1.067 46.189 45.100 0.037 0.000 0.775 14 G HN 0.418 nan 8.290 nan 0.000 0.543 15 L N -0.144 121.103 121.223 0.041 0.000 2.046 15 L HA 0.071 4.407 4.340 -0.007 0.000 0.208 15 L C 2.445 179.327 176.870 0.020 0.000 1.077 15 L CA 1.784 56.639 54.840 0.025 0.000 0.747 15 L CB -0.838 41.242 42.059 0.035 0.000 0.896 15 L HN 0.224 nan 8.230 nan 0.000 0.432 16 F N 0.073 119.965 119.950 -0.096 0.000 2.095 16 F HA -0.282 4.242 4.527 -0.005 0.000 0.298 16 F C 2.459 178.168 175.800 -0.151 0.000 1.104 16 F CA 1.960 59.866 58.000 -0.156 0.000 1.232 16 F CB -0.324 38.501 39.000 -0.291 0.000 0.987 16 F HN 0.178 nan 8.300 nan 0.000 0.475 17 Q N 0.126 119.894 119.800 -0.053 0.000 2.124 17 Q HA -0.130 4.206 4.340 -0.007 0.000 0.202 17 Q C 2.274 178.177 176.000 -0.163 0.000 0.977 17 Q CA 2.197 57.927 55.803 -0.122 0.000 0.850 17 Q CB -1.042 27.692 28.738 -0.006 0.000 0.901 17 Q HN 0.411 nan 8.270 nan 0.000 0.429 18 T N 0.542 115.025 114.554 -0.119 0.000 2.708 18 T HA -0.100 4.246 4.350 -0.007 0.000 0.266 18 T C 1.818 176.425 174.700 -0.154 0.000 1.037 18 T CA 1.338 63.373 62.100 -0.108 0.000 1.146 18 T CB -0.256 68.570 68.868 -0.070 0.000 0.865 18 T HN 0.229 nan 8.240 nan 0.000 0.435 19 I N 0.868 121.315 120.570 -0.204 0.000 2.226 19 I HA -0.151 4.015 4.170 -0.007 0.000 0.245 19 I C 2.203 178.153 176.117 -0.279 0.000 1.100 19 I CA 0.909 62.074 61.300 -0.224 0.000 1.374 19 I CB -0.417 37.439 38.000 -0.240 0.000 1.057 19 I HN 0.183 nan 8.210 nan 0.000 0.413 20 I N 0.350 120.671 120.570 -0.415 0.000 2.226 20 I HA -0.249 3.917 4.170 -0.007 0.000 0.245 20 I C 2.657 178.655 176.117 -0.198 0.000 1.100 20 I CA 1.529 62.614 61.300 -0.358 0.000 1.374 20 I CB -1.285 36.431 38.000 -0.474 0.000 1.057 20 I HN 0.173 nan 8.210 nan 0.000 0.413 21 S N 0.106 115.705 115.700 -0.168 0.000 2.368 21 S HA -0.094 4.372 4.470 -0.007 0.000 0.224 21 S C 0.800 175.336 174.600 -0.106 0.000 1.029 21 S CA 0.562 58.700 58.200 -0.105 0.000 0.988 21 S CB -0.214 62.935 63.200 -0.084 0.000 0.838 21 S HN 0.421 nan 8.310 nan 0.000 0.462 25 G N 0.504 109.234 108.800 -0.116 0.000 3.042 25 G HA2 -0.043 3.913 3.960 -0.007 0.000 0.212 25 G HA3 -0.043 3.913 3.960 -0.007 0.000 0.212 25 G C 1.033 175.854 174.900 -0.131 0.000 1.166 25 G CA 0.668 45.725 45.100 -0.071 0.000 0.767 25 G HN 0.314 nan 8.290 nan 0.000 0.546 26 S N -0.270 115.252 115.700 -0.297 0.000 2.461 26 S HA -0.037 4.429 4.470 -0.007 0.000 0.228 26 S C 1.902 176.423 174.600 -0.132 0.000 1.005 26 S CA 0.347 58.378 58.200 -0.281 0.000 0.942 26 S CB -0.482 62.532 63.200 -0.309 0.000 0.776 26 S HN 0.323 nan 8.310 nan 0.000 0.514 27 Y N 2.623 123.037 120.300 0.190 0.000 2.181 27 Y HA 0.099 4.645 4.550 -0.007 0.000 0.288 27 Y C -0.477 175.535 175.900 0.188 0.000 1.146 27 Y CA 0.618 58.871 58.100 0.257 0.000 1.164 27 Y CB -2.225 36.341 38.460 0.177 0.000 0.982 27 Y HN 0.323 nan 8.280 nan 0.000 0.515 28 P HA -0.169 nan 4.420 nan 0.000 0.216 28 P C 1.882 179.240 177.300 0.096 0.000 1.150 28 P CA 1.654 64.834 63.100 0.133 0.000 0.837 28 P CB 0.013 31.758 31.700 0.075 0.000 0.786 29 V N -1.954 117.968 119.914 0.012 0.000 2.307 29 V HA -0.201 3.915 4.120 -0.007 0.000 0.245 29 V C 2.116 178.202 176.094 -0.012 0.000 1.045 29 V CA 1.667 63.920 62.300 -0.079 0.000 1.024 29 V CB -1.431 30.233 31.823 -0.265 0.000 0.651 29 V HN 0.145 nan 8.190 nan 0.000 0.449 30 W N 0.145 121.477 121.300 0.053 0.000 2.335 30 W HA -0.137 4.519 4.660 -0.007 0.000 0.311 30 W C 2.643 179.260 176.519 0.164 0.000 1.213 30 W CA 1.110 58.505 57.345 0.084 0.000 1.274 30 W CB -0.154 29.396 29.460 0.149 0.000 1.148 30 W HN 0.175 nan 8.180 nan 0.000 0.498 31 E N -0.066 120.363 120.200 0.383 0.000 2.150 31 E HA -0.211 4.135 4.350 -0.007 0.000 0.193 31 E C 1.468 178.188 176.600 0.200 0.000 0.985 31 E CA 1.514 58.068 56.400 0.256 0.000 0.814 31 E CB -0.530 29.285 29.700 0.191 0.000 0.752 31 E HN 0.311 nan 8.360 nan 0.000 0.466 32 D N 0.167 120.673 120.400 0.177 0.000 2.144 32 D HA -0.164 4.472 4.640 -0.007 0.000 0.199 32 D C 1.767 178.160 176.300 0.154 0.000 0.984 32 D CA 0.610 54.687 54.000 0.127 0.000 0.834 32 D CB -0.229 40.626 40.800 0.091 0.000 0.955 32 D HN 0.093 nan 8.370 nan 0.000 0.465 33 F N 0.662 120.660 119.950 0.081 0.000 2.102 33 F HA -0.069 4.454 4.527 -0.007 0.000 0.298 33 F C 2.099 177.977 175.800 0.130 0.000 1.105 33 F CA 1.287 59.349 58.000 0.104 0.000 1.239 33 F CB -0.221 38.851 39.000 0.119 0.000 0.991 33 F HN -0.041 nan 8.300 nan 0.000 0.474 34 I N 0.556 121.329 120.570 0.339 0.000 2.163 34 I HA -0.388 3.778 4.170 -0.007 0.000 0.243 34 I C 2.524 178.664 176.117 0.038 0.000 1.085 34 I CA 1.894 63.306 61.300 0.186 0.000 1.347 34 I CB -0.858 37.262 38.000 0.200 0.000 1.044 34 I HN 0.349 nan 8.210 nan 0.000 0.408 35 N N 1.047 119.776 118.700 0.048 0.000 2.036 35 N HA -0.233 4.503 4.740 -0.007 0.000 0.195 35 N C 1.833 177.325 175.510 -0.031 0.000 1.037 35 N CA 1.444 54.502 53.050 0.014 0.000 0.855 35 N CB 0.127 38.633 38.487 0.031 0.000 1.033 35 N HN 0.212 nan 8.380 nan 0.000 0.423 36 K N 0.729 121.091 120.400 -0.063 0.000 2.155 36 K HA 0.035 4.351 4.320 -0.007 0.000 0.203 36 K C 1.995 178.505 176.600 -0.150 0.000 1.052 36 K CA 0.781 57.013 56.287 -0.093 0.000 0.948 36 K CB -0.490 31.956 32.500 -0.090 0.000 0.728 36 K HN 0.273 nan 8.250 nan 0.000 0.448 37 A N 1.202 123.864 122.820 -0.264 0.000 1.902 37 A HA -0.082 4.234 4.320 -0.007 0.000 0.217 37 A C 2.465 179.983 177.584 -0.109 0.000 1.181 37 A CA 2.065 53.953 52.037 -0.247 0.000 0.623 37 A CB -1.100 17.691 19.000 -0.349 0.000 0.818 37 A HN 0.360 nan 8.150 nan 0.000 0.443 38 G N -0.286 108.469 108.800 -0.074 0.000 2.421 38 G HA2 -0.249 3.706 3.960 -0.007 0.000 0.216 38 G HA3 -0.249 3.706 3.960 -0.007 0.000 0.216 38 G C 1.686 176.570 174.900 -0.028 0.000 1.171 38 G CA 1.165 46.243 45.100 -0.037 0.000 0.775 38 G HN 0.579 nan 8.290 nan 0.000 0.543 39 K N -0.477 119.905 120.400 -0.030 0.000 2.057 39 K HA 0.002 4.317 4.320 -0.007 0.000 0.207 39 K C 2.364 178.957 176.600 -0.012 0.000 1.049 39 K CA 0.994 57.270 56.287 -0.018 0.000 0.931 39 K CB -0.285 32.204 32.500 -0.017 0.000 0.714 39 K HN 0.274 nan 8.250 nan 0.000 0.440 40 L N 1.466 122.678 121.223 -0.019 0.000 2.017 40 L HA -0.193 4.143 4.340 -0.007 0.000 0.208 40 L C 2.442 179.325 176.870 0.022 0.000 1.073 40 L CA 1.767 56.610 54.840 0.004 0.000 0.745 40 L CB -0.515 41.548 42.059 0.007 0.000 0.894 40 L HN 0.191 nan 8.230 nan 0.000 0.432 41 Q N -0.458 119.344 119.800 0.004 0.000 2.096 41 Q HA -0.182 4.154 4.340 -0.007 0.000 0.204 41 Q C 2.207 178.215 176.000 0.013 0.000 0.982 41 Q CA 2.103 57.911 55.803 0.008 0.000 0.850 41 Q CB -0.136 28.587 28.738 -0.025 0.000 0.901 41 Q HN 0.662 nan 8.270 nan 0.000 0.422 42 S N 0.961 116.664 115.700 0.004 0.000 2.374 42 S HA -0.210 4.255 4.470 -0.007 0.000 0.227 42 S C 1.790 176.399 174.600 0.014 0.000 1.037 42 S CA 1.620 59.824 58.200 0.007 0.000 1.024 42 S CB -0.237 62.964 63.200 0.002 0.000 0.861 42 S HN 0.335 nan 8.310 nan 0.000 0.456 43 Q N 1.103 120.912 119.800 0.016 0.000 2.172 43 Q HA 0.138 4.474 4.340 -0.007 0.000 0.200 43 Q C 1.893 177.909 176.000 0.027 0.000 0.964 43 Q CA 1.153 56.966 55.803 0.017 0.000 0.855 43 Q CB -0.516 28.229 28.738 0.013 0.000 0.918 43 Q HN 0.536 nan 8.270 nan 0.000 0.444 44 L N -0.172 121.077 121.223 0.044 0.000 2.083 44 L HA -0.144 4.192 4.340 -0.007 0.000 0.209 44 L C 2.630 179.532 176.870 0.054 0.000 1.083 44 L CA 1.509 56.388 54.840 0.065 0.000 0.752 44 L CB -0.428 41.703 42.059 0.120 0.000 0.899 44 L HN 0.231 nan 8.230 nan 0.000 0.433 45 R N -0.225 120.300 120.500 0.041 0.000 2.081 45 R HA -0.157 4.179 4.340 -0.007 0.000 0.235 45 R C 2.171 178.488 176.300 0.029 0.000 1.131 45 R CA 2.038 58.157 56.100 0.033 0.000 0.960 45 R CB -0.248 30.065 30.300 0.022 0.000 0.856 45 R HN 0.245 nan 8.270 nan 0.000 0.436 46 T N -0.057 114.511 114.554 0.024 0.000 2.821 46 T HA -0.084 4.262 4.350 -0.007 0.000 0.267 46 T C 1.690 176.403 174.700 0.021 0.000 1.046 46 T CA 1.743 63.855 62.100 0.020 0.000 1.139 46 T CB -0.264 68.613 68.868 0.015 0.000 0.871 46 T HN 0.367 nan 8.240 nan 0.000 0.454 47 T N 1.941 116.507 114.554 0.021 0.000 2.746 47 T HA -0.076 4.270 4.350 -0.007 0.000 0.267 47 T C 2.183 176.899 174.700 0.026 0.000 1.039 47 T CA 0.917 63.027 62.100 0.016 0.000 1.142 47 T CB -0.498 68.377 68.868 0.012 0.000 0.866 47 T HN 0.166 nan 8.240 nan 0.000 0.444 48 V N 1.225 121.160 119.914 0.036 0.000 2.407 48 V HA -0.130 3.986 4.120 -0.007 0.000 0.248 48 V C 2.636 178.756 176.094 0.044 0.000 1.055 48 V CA 1.184 63.510 62.300 0.043 0.000 1.049 48 V CB -0.659 31.193 31.823 0.047 0.000 0.662 48 V HN 0.320 nan 8.190 nan 0.000 0.455 49 V N 0.379 120.316 119.914 0.039 0.000 2.358 49 V HA -0.229 3.887 4.120 -0.007 0.000 0.246 49 V C 2.696 178.820 176.094 0.050 0.000 1.047 49 V CA 2.002 64.326 62.300 0.040 0.000 1.035 49 V CB -1.086 30.756 31.823 0.031 0.000 0.658 49 V HN 0.556 nan 8.190 nan 0.000 0.452 50 A N -0.107 122.740 122.820 0.046 0.000 1.969 50 A HA -0.041 4.275 4.320 -0.007 0.000 0.218 50 A C 2.395 180.034 177.584 0.092 0.000 1.169 50 A CA 1.857 53.928 52.037 0.056 0.000 0.635 50 A CB -0.642 18.376 19.000 0.029 0.000 0.810 50 A HN 0.554 nan 8.150 nan 0.000 0.445 51 A N -0.101 122.766 122.820 0.078 0.000 1.898 51 A HA 0.200 4.516 4.320 -0.007 0.000 0.216 51 A C 2.467 180.150 177.584 0.164 0.000 1.181 51 A CA 1.882 53.992 52.037 0.122 0.000 0.620 51 A CB -0.900 18.146 19.000 0.076 0.000 0.819 51 A HN 0.995 nan 8.150 nan 0.000 0.442 52 A N -0.221 122.661 122.820 0.104 0.000 1.930 52 A HA 0.215 4.531 4.320 -0.007 0.000 0.217 52 A C 2.447 180.081 177.584 0.084 0.000 1.175 52 A CA 1.879 53.964 52.037 0.081 0.000 0.627 52 A CB -0.841 18.192 19.000 0.055 0.000 0.815 52 A HN 0.979 nan 8.150 nan 0.000 0.443 53 A N -1.144 121.735 122.820 0.099 0.000 1.929 53 A HA 0.037 4.353 4.320 -0.007 0.000 0.216 53 A C 1.999 179.656 177.584 0.123 0.000 1.176 53 A CA 1.431 53.522 52.037 0.090 0.000 0.628 53 A CB -0.674 18.376 19.000 0.082 0.000 0.816 53 A HN 0.687 nan 8.150 nan 0.000 0.444 54 F N 0.867 120.832 119.950 0.025 0.000 2.102 54 F HA -0.155 4.368 4.527 -0.007 0.000 0.298 54 F C 1.833 177.671 175.800 0.063 0.000 1.105 54 F CA 1.787 59.810 58.000 0.038 0.000 1.239 54 F CB -0.358 38.652 39.000 0.017 0.000 0.991 54 F HN 0.137 nan 8.300 nan 0.000 0.474 55 L N 0.031 121.218 121.223 -0.061 0.000 2.083 55 L HA -0.223 4.113 4.340 -0.007 0.000 0.209 55 L C 2.176 178.993 176.870 -0.088 0.000 1.083 55 L CA 1.344 56.083 54.840 -0.169 0.000 0.752 55 L CB -0.940 41.093 42.059 -0.043 0.000 0.899 55 L HN 0.107 nan 8.230 nan 0.000 0.433 56 D N 0.458 120.837 120.400 -0.035 0.000 2.123 56 D HA -0.194 4.442 4.640 -0.007 0.000 0.196 56 D C 2.235 178.511 176.300 -0.040 0.000 0.992 56 D CA 1.657 55.646 54.000 -0.019 0.000 0.833 56 D CB -0.073 40.728 40.800 0.001 0.000 0.954 56 D HN 0.339 nan 8.370 nan 0.000 0.455 57 A N 0.080 122.856 122.820 -0.072 0.000 1.930 57 A HA -0.127 4.188 4.320 -0.007 0.000 0.217 57 A C 2.118 179.619 177.584 -0.140 0.000 1.175 57 A CA 0.817 52.800 52.037 -0.090 0.000 0.627 57 A CB -0.949 18.011 19.000 -0.066 0.000 0.815 57 A HN 0.253 nan 8.150 nan 0.000 0.443 58 F N 0.381 120.086 119.950 -0.408 0.000 2.134 58 F HA -0.197 4.325 4.527 -0.007 0.000 0.299 58 F C 2.453 178.120 175.800 -0.221 0.000 1.097 58 F CA 2.152 59.906 58.000 -0.412 0.000 1.264 58 F CB -0.094 38.526 39.000 -0.633 0.000 1.001 58 F HN 0.311 nan 8.300 nan 0.000 0.479 59 Q N 1.000 120.855 119.800 0.092 0.000 2.124 59 Q HA -0.193 4.143 4.340 -0.007 0.000 0.202 59 Q C 1.958 177.936 176.000 -0.036 0.000 0.977 59 Q CA 1.866 57.703 55.803 0.056 0.000 0.850 59 Q CB -0.226 28.542 28.738 0.050 0.000 0.901 59 Q HN 0.381 nan 8.270 nan 0.000 0.429 60 K N -0.975 119.389 120.400 -0.060 0.000 2.097 60 K HA -0.086 4.230 4.320 -0.007 0.000 0.206 60 K C 1.952 178.489 176.600 -0.105 0.000 1.049 60 K CA 1.308 57.554 56.287 -0.068 0.000 0.933 60 K CB -0.061 32.405 32.500 -0.057 0.000 0.717 60 K HN 0.058 nan 8.250 nan 0.000 0.442 61 V N 1.410 121.220 119.914 -0.174 0.000 2.295 61 V HA -0.274 3.841 4.120 -0.007 0.000 0.246 61 V C 2.369 178.337 176.094 -0.209 0.000 1.049 61 V CA 2.085 64.251 62.300 -0.223 0.000 1.024 61 V CB -0.744 30.865 31.823 -0.356 0.000 0.648 61 V HN 0.366 nan 8.190 nan 0.000 0.447 62 A N -0.491 122.191 122.820 -0.230 0.000 1.908 62 A HA -0.167 4.149 4.320 -0.007 0.000 0.218 62 A C 1.291 178.831 177.584 -0.073 0.000 1.181 62 A CA 1.499 53.453 52.037 -0.138 0.000 0.627 62 A CB -0.582 18.387 19.000 -0.052 0.000 0.818 62 A HN 0.543 nan 8.150 nan 0.000 0.445 66 T N 1.816 116.352 114.554 -0.030 0.000 2.759 66 T HA -0.096 4.250 4.350 -0.007 0.000 0.269 66 T C 1.064 175.755 174.700 -0.016 0.000 1.042 66 T CA 1.670 63.759 62.100 -0.018 0.000 1.140 66 T CB -0.345 68.514 68.868 -0.014 0.000 0.864 66 T HN 0.469 nan 8.240 nan 0.000 0.455 67 N N 1.603 120.291 118.700 -0.019 0.000 2.327 67 N HA 0.093 4.829 4.740 -0.007 0.000 0.231 67 N C 1.100 176.600 175.510 -0.017 0.000 1.130 67 N CA 0.113 53.154 53.050 -0.016 0.000 0.845 67 N CB 0.314 38.791 38.487 -0.016 0.000 1.073 67 N HN 0.626 nan 8.380 nan 0.000 0.496 68 T N -1.588 112.956 114.554 -0.018 0.000 3.485 68 T HA 0.442 4.788 4.350 -0.007 0.000 0.237 68 T C 0.397 175.089 174.700 -0.013 0.000 0.947 68 T CA -0.199 61.891 62.100 -0.016 0.000 1.490 68 T CB 0.813 69.669 68.868 -0.019 0.000 2.655 68 T HN -0.054 nan 8.240 nan 0.000 0.416 69 R N -0.741 119.751 120.500 -0.013 0.000 2.698 69 R HA 0.592 4.928 4.340 -0.007 0.000 0.275 69 R C 0.600 176.894 176.300 -0.011 0.000 1.001 69 R CA -0.040 56.054 56.100 -0.011 0.000 0.896 69 R CB 1.594 31.887 30.300 -0.011 0.000 1.218 69 R HN 1.140 nan 8.270 nan 0.000 0.462 70 G N 0.958 109.753 108.800 -0.009 0.000 2.596 70 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.295 70 G HA3 -0.383 3.573 3.960 -0.007 0.000 0.295 70 G C 0.952 175.847 174.900 -0.009 0.000 1.240 70 G CA 0.257 45.352 45.100 -0.009 0.000 0.985 70 G HN 0.828 nan 8.290 nan 0.000 0.555 71 G N -1.322 107.472 108.800 -0.010 0.000 2.462 71 G HA2 0.039 3.994 3.960 -0.007 0.000 0.220 71 G HA3 0.039 3.994 3.960 -0.007 0.000 0.220 71 G C 1.826 176.722 174.900 -0.008 0.000 1.121 71 G CA 2.351 47.446 45.100 -0.008 0.000 0.758 71 G HN 1.202 nan 8.290 nan 0.000 0.559 72 T N 0.685 115.232 114.554 -0.011 0.000 2.881 72 T HA -0.081 4.265 4.350 -0.007 0.000 0.270 72 T C 2.432 177.124 174.700 -0.013 0.000 1.068 72 T CA 1.018 63.111 62.100 -0.013 0.000 1.131 72 T CB -0.118 68.740 68.868 -0.017 0.000 0.871 72 T HN 0.353 nan 8.240 nan 0.000 0.479 73 R N 1.211 121.705 120.500 -0.011 0.000 2.073 73 R HA -0.076 4.260 4.340 -0.007 0.000 0.234 73 R C 2.532 178.830 176.300 -0.004 0.000 1.134 73 R CA 1.468 57.563 56.100 -0.009 0.000 0.952 73 R CB -0.282 30.014 30.300 -0.007 0.000 0.850 73 R HN 0.569 nan 8.270 nan 0.000 0.433 74 E N 0.757 120.957 120.200 -0.001 0.000 2.118 74 E HA -0.198 4.147 4.350 -0.007 0.000 0.195 74 E C 2.042 178.646 176.600 0.008 0.000 0.992 74 E CA 1.157 57.560 56.400 0.005 0.000 0.804 74 E CB -0.235 29.468 29.700 0.005 0.000 0.741 74 E HN 0.345 nan 8.360 nan 0.000 0.458 75 I N 1.189 121.761 120.570 0.003 0.000 2.179 75 I HA -0.212 3.954 4.170 -0.007 0.000 0.242 75 I C 2.608 178.725 176.117 0.000 0.000 1.088 75 I CA 1.306 62.608 61.300 0.003 0.000 1.357 75 I CB -0.604 37.392 38.000 -0.006 0.000 1.051 75 I HN 0.177 nan 8.210 nan 0.000 0.409 76 G N -0.102 108.692 108.800 -0.011 0.000 2.446 76 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.217 76 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.217 76 G C 1.754 176.658 174.900 0.006 0.000 1.168 76 G CA 1.116 46.207 45.100 -0.016 0.000 0.771 76 G HN 0.376 nan 8.290 nan 0.000 0.551 77 S N 1.053 116.760 115.700 0.012 0.000 2.370 77 S HA -0.039 4.426 4.470 -0.007 0.000 0.226 77 S C 2.774 177.398 174.600 0.040 0.000 1.033 77 S CA 1.277 59.491 58.200 0.023 0.000 1.011 77 S CB -0.400 62.810 63.200 0.018 0.000 0.852 77 S HN 0.614 nan 8.310 nan 0.000 0.457 78 A N 1.258 124.103 122.820 0.042 0.000 1.930 78 A HA 0.039 4.355 4.320 -0.007 0.000 0.217 78 A C 2.106 179.748 177.584 0.097 0.000 1.175 78 A CA 1.010 53.084 52.037 0.061 0.000 0.627 78 A CB -0.654 18.378 19.000 0.054 0.000 0.815 78 A HN 0.447 nan 8.150 nan 0.000 0.443 79 L N -0.766 120.515 121.223 0.097 0.000 2.083 79 L HA -0.157 4.179 4.340 -0.007 0.000 0.209 79 L C 2.771 179.790 176.870 0.248 0.000 1.083 79 L CA 1.713 56.660 54.840 0.177 0.000 0.752 79 L CB -0.737 41.341 42.059 0.032 0.000 0.899 79 L HN 0.351 nan 8.230 nan 0.000 0.433 80 T N -0.996 113.639 114.554 0.135 0.000 2.746 80 T HA -0.131 4.215 4.350 -0.007 0.000 0.267 80 T C 1.287 176.049 174.700 0.103 0.000 1.039 80 T CA 0.648 62.819 62.100 0.117 0.000 1.142 80 T CB -0.116 68.788 68.868 0.061 0.000 0.866 80 T HN 0.219 nan 8.240 nan 0.000 0.444 86 H N 0.819 119.838 119.070 -0.085 0.000 2.457 86 H HA 0.176 4.728 4.556 -0.007 0.000 0.294 86 H C 1.385 176.681 175.328 -0.054 0.000 1.064 86 H CA 1.715 57.715 56.048 -0.081 0.000 1.330 86 H CB 0.259 29.940 29.762 -0.136 0.000 1.395 86 H HN -0.034 nan 8.280 nan 0.000 0.541 87 R N -0.059 120.469 120.500 0.046 0.000 2.120 87 R HA -0.047 4.289 4.340 -0.007 0.000 0.234 87 R C 2.250 178.551 176.300 0.002 0.000 1.123 87 R CA 0.938 57.051 56.100 0.022 0.000 0.975 87 R CB -0.521 29.784 30.300 0.009 0.000 0.866 87 R HN 0.258 nan 8.270 nan 0.000 0.446 88 S N 1.036 116.720 115.700 -0.027 0.000 2.368 88 S HA -0.021 4.445 4.470 -0.007 0.000 0.224 88 S C 2.066 176.648 174.600 -0.030 0.000 1.029 88 S CA 0.829 59.006 58.200 -0.038 0.000 0.988 88 S CB -0.116 63.042 63.200 -0.070 0.000 0.838 88 S HN 0.198 nan 8.310 nan 0.000 0.462 89 I N 1.522 122.065 120.570 -0.045 0.000 2.179 89 I HA -0.188 3.978 4.170 -0.007 0.000 0.242 89 I C 2.678 178.796 176.117 0.003 0.000 1.088 89 I CA 1.288 62.567 61.300 -0.036 0.000 1.357 89 I CB -0.356 37.603 38.000 -0.069 0.000 1.051 89 I HN 0.360 nan 8.210 nan 0.000 0.409 90 E N 1.538 121.754 120.200 0.027 0.000 2.085 90 E HA -0.290 4.056 4.350 -0.007 0.000 0.194 90 E C 2.251 178.872 176.600 0.035 0.000 0.994 90 E CA 1.583 58.007 56.400 0.040 0.000 0.801 90 E CB -0.032 29.700 29.700 0.053 0.000 0.743 90 E HN 0.503 nan 8.360 nan 0.000 0.453 91 A N 1.185 124.019 122.820 0.025 0.000 1.933 91 A HA -0.183 4.133 4.320 -0.007 0.000 0.218 91 A C 2.077 179.682 177.584 0.035 0.000 1.175 91 A CA 1.637 53.689 52.037 0.025 0.000 0.628 91 A CB -0.306 18.702 19.000 0.014 0.000 0.814 91 A HN 0.163 nan 8.150 nan 0.000 0.444 92 K N -1.067 119.352 120.400 0.030 0.000 2.103 92 K HA -0.002 4.314 4.320 -0.007 0.000 0.204 92 K C 1.875 178.522 176.600 0.079 0.000 1.052 92 K CA 1.020 57.334 56.287 0.045 0.000 0.945 92 K CB -0.273 32.239 32.500 0.021 0.000 0.722 92 K HN 0.374 nan 8.250 nan 0.000 0.443 93 L N 1.705 122.962 121.223 0.057 0.000 2.042 93 L HA -0.190 4.146 4.340 -0.007 0.000 0.210 93 L C 2.124 179.078 176.870 0.141 0.000 1.076 93 L CA 1.631 56.522 54.840 0.084 0.000 0.749 93 L CB -0.162 41.921 42.059 0.040 0.000 0.893 93 L HN 0.036 nan 8.230 nan 0.000 0.432 94 R N -1.105 119.450 120.500 0.092 0.000 2.081 94 R HA -0.183 4.153 4.340 -0.007 0.000 0.235 94 R C 2.247 178.596 176.300 0.081 0.000 1.131 94 R CA 1.764 57.911 56.100 0.079 0.000 0.960 94 R CB -0.434 29.896 30.300 0.050 0.000 0.856 94 R HN 0.532 nan 8.270 nan 0.000 0.436 95 Q N -0.284 119.567 119.800 0.086 0.000 2.124 95 Q HA -0.165 4.171 4.340 -0.007 0.000 0.202 95 Q C 1.815 177.872 176.000 0.095 0.000 0.977 95 Q CA 1.526 57.373 55.803 0.073 0.000 0.850 95 Q CB -0.179 28.599 28.738 0.067 0.000 0.901 95 Q HN 0.275 nan 8.270 nan 0.000 0.429 96 F N 0.933 120.886 119.950 0.005 0.000 2.102 96 F HA -0.221 4.301 4.527 -0.007 0.000 0.298 96 F C 2.176 177.981 175.800 0.008 0.000 1.105 96 F CA 1.559 59.563 58.000 0.007 0.000 1.239 96 F CB -0.233 38.771 39.000 0.007 0.000 0.991 96 F HN -0.096 nan 8.300 nan 0.000 0.474 97 S N -0.487 115.282 115.700 0.115 0.000 2.359 97 S HA -0.271 4.194 4.470 -0.007 0.000 0.224 97 S C 2.247 176.799 174.600 -0.081 0.000 1.035 97 S CA 1.494 59.697 58.200 0.005 0.000 1.018 97 S CB -0.889 62.361 63.200 0.083 0.000 0.876 97 S HN 0.561 nan 8.310 nan 0.000 0.448 98 S N 1.524 117.197 115.700 -0.044 0.000 2.368 98 S HA -0.066 4.399 4.470 -0.007 0.000 0.225 98 S C 2.037 176.585 174.600 -0.087 0.000 1.030 98 S CA 1.228 59.399 58.200 -0.048 0.000 0.999 98 S CB -0.487 62.701 63.200 -0.019 0.000 0.844 98 S HN 0.528 nan 8.310 nan 0.000 0.459 99 A N 1.313 124.058 122.820 -0.125 0.000 1.930 99 A HA 0.076 4.392 4.320 -0.007 0.000 0.217 99 A C 2.131 179.594 177.584 -0.201 0.000 1.175 99 A CA 1.473 53.423 52.037 -0.145 0.000 0.627 99 A CB -0.875 18.039 19.000 -0.144 0.000 0.815 99 A HN 0.564 nan 8.150 nan 0.000 0.443 100 L N -0.578 120.447 121.223 -0.330 0.000 2.042 100 L HA -0.130 4.206 4.340 -0.007 0.000 0.210 100 L C 2.143 178.927 176.870 -0.142 0.000 1.076 100 L CA 2.133 56.790 54.840 -0.305 0.000 0.749 100 L CB -0.474 41.328 42.059 -0.428 0.000 0.893 100 L HN 0.421 nan 8.230 nan 0.000 0.432 101 I N -1.167 119.336 120.570 -0.112 0.000 2.400 101 I HA -0.131 4.035 4.170 -0.007 0.000 0.248 101 I C 1.810 177.897 176.117 -0.051 0.000 1.109 101 I CA 1.167 62.429 61.300 -0.063 0.000 1.425 101 I CB -0.284 37.687 38.000 -0.049 0.000 1.094 101 I HN 0.213 nan 8.210 nan 0.000 0.425 102 D N -0.349 120.016 120.400 -0.058 0.000 2.162 102 D HA -0.079 4.556 4.640 -0.007 0.000 0.203 102 D C 2.140 178.413 176.300 -0.045 0.000 0.967 102 D CA 1.199 55.172 54.000 -0.046 0.000 0.840 102 D CB -0.153 40.622 40.800 -0.042 0.000 0.972 102 D HN 0.382 nan 8.370 nan 0.000 0.482 103 C N -0.358 118.910 119.300 -0.054 0.000 2.611 103 C HA 0.243 4.699 4.460 -0.007 0.000 0.282 103 C C 2.145 177.116 174.990 -0.031 0.000 1.321 103 C CA -0.299 58.692 59.018 -0.046 0.000 1.747 103 C CB -0.083 27.624 27.740 -0.055 0.000 2.124 103 C HN 0.238 nan 8.230 nan 0.000 0.531 104 L N -0.273 120.938 121.223 -0.019 0.000 2.675 104 L HA 0.451 4.787 4.340 -0.007 0.000 0.178 104 L C 1.893 178.810 176.870 0.078 0.000 1.135 104 L CA 1.195 56.063 54.840 0.047 0.000 0.855 104 L CB -0.723 41.382 42.059 0.077 0.000 1.235 104 L HN 0.124 nan 8.230 nan 0.000 0.499 105 I N 0.710 121.309 120.570 0.049 0.000 2.133 105 I HA -0.246 3.919 4.170 -0.007 0.000 0.238 105 I C 2.013 178.140 176.117 0.016 0.000 1.074 105 I CA 1.345 62.678 61.300 0.055 0.000 1.342 105 I CB -0.479 37.528 38.000 0.012 0.000 1.053 105 I HN 0.374 nan 8.210 nan 0.000 0.404 106 N N 0.688 119.380 118.700 -0.014 0.000 2.058 106 N HA -0.131 4.605 4.740 -0.007 0.000 0.191 106 N C -0.692 174.782 175.510 -0.059 0.000 1.037 106 N CA 1.560 54.589 53.050 -0.034 0.000 0.848 106 N CB -1.894 36.572 38.487 -0.036 0.000 1.021 106 N HN 0.226 nan 8.380 nan 0.000 0.422 107 P HA -0.110 nan 4.420 nan 0.000 0.216 107 P C 1.718 178.921 177.300 -0.161 0.000 1.153 107 P CA 0.686 63.726 63.100 -0.100 0.000 0.858 107 P CB 0.024 31.679 31.700 -0.075 0.000 0.789 108 L N -0.304 120.852 121.223 -0.112 0.000 2.083 108 L HA -0.168 4.168 4.340 -0.007 0.000 0.209 108 L C 2.366 179.092 176.870 -0.241 0.000 1.083 108 L CA 1.954 56.678 54.840 -0.193 0.000 0.752 108 L CB -1.537 40.537 42.059 0.025 0.000 0.899 108 L HN -0.124 nan 8.230 nan 0.000 0.433 109 Q N -0.337 119.390 119.800 -0.122 0.000 2.084 109 Q HA -0.189 4.147 4.340 -0.007 0.000 0.202 109 Q C 2.020 177.921 176.000 -0.164 0.000 0.978 109 Q CA 1.764 57.502 55.803 -0.108 0.000 0.844 109 Q CB -0.187 28.520 28.738 -0.053 0.000 0.898 109 Q HN 0.496 nan 8.270 nan 0.000 0.426 110 E N 0.228 120.325 120.200 -0.172 0.000 2.150 110 E HA -0.120 4.225 4.350 -0.007 0.000 0.193 110 E C 0.732 177.166 176.600 -0.276 0.000 0.985 110 E CA 0.440 56.731 56.400 -0.181 0.000 0.814 110 E CB -0.193 29.420 29.700 -0.145 0.000 0.752 110 E HN 0.408 nan 8.360 nan 0.000 0.466 114 E N 0.201 120.329 120.200 -0.120 0.000 2.107 114 E HA -0.075 4.271 4.350 -0.007 0.000 0.191 114 E C 1.320 177.971 176.600 0.086 0.000 0.982 114 E CA 0.961 57.330 56.400 -0.051 0.000 0.809 114 E CB -0.257 29.384 29.700 -0.099 0.000 0.756 114 E HN 0.358 nan 8.360 nan 0.000 0.459 115 W N 1.866 123.115 121.300 -0.085 0.000 2.358 115 W HA -0.101 4.555 4.660 -0.007 0.000 0.303 115 W C 2.136 178.660 176.519 0.009 0.000 1.208 115 W CA 0.848 58.168 57.345 -0.041 0.000 1.274 115 W CB -0.726 28.716 29.460 -0.030 0.000 1.138 115 W HN 0.130 nan 8.180 nan 0.000 0.515 116 K N 0.145 120.642 120.400 0.162 0.000 2.057 116 K HA -0.195 4.121 4.320 -0.007 0.000 0.207 116 K C 2.049 178.682 176.600 0.054 0.000 1.049 116 K CA 1.663 57.974 56.287 0.039 0.000 0.931 116 K CB -0.442 31.943 32.500 -0.192 0.000 0.714 116 K HN -0.015 nan 8.250 nan 0.000 0.440 117 K N 0.954 121.376 120.400 0.037 0.000 2.057 117 K HA -0.118 4.198 4.320 -0.007 0.000 0.207 117 K C 1.937 178.571 176.600 0.058 0.000 1.049 117 K CA 1.134 57.441 56.287 0.033 0.000 0.931 117 K CB 0.095 32.604 32.500 0.016 0.000 0.714 117 K HN -0.051 nan 8.250 nan 0.000 0.440 118 V N 1.059 121.022 119.914 0.082 0.000 2.453 118 V HA -0.163 3.953 4.120 -0.007 0.000 0.247 118 V C 2.365 178.504 176.094 0.074 0.000 1.048 118 V CA 1.764 64.113 62.300 0.081 0.000 1.049 118 V CB -0.281 31.603 31.823 0.102 0.000 0.672 118 V HN 0.466 nan 8.190 nan 0.000 0.457 119 A N 0.501 123.368 122.820 0.078 0.000 1.902 119 A HA -0.269 4.047 4.320 -0.007 0.000 0.217 119 A C 2.057 179.677 177.584 0.061 0.000 1.181 119 A CA 2.253 54.321 52.037 0.051 0.000 0.623 119 A CB -0.819 18.218 19.000 0.061 0.000 0.818 119 A HN 0.595 nan 8.150 nan 0.000 0.443 120 N N -0.680 118.062 118.700 0.070 0.000 2.166 120 N HA -0.206 4.530 4.740 -0.007 0.000 0.186 120 N C 1.837 177.394 175.510 0.080 0.000 1.019 120 N CA 1.853 54.944 53.050 0.068 0.000 0.856 120 N CB -0.266 38.253 38.487 0.054 0.000 0.993 120 N HN 0.465 nan 8.380 nan 0.000 0.426 121 Q N -0.149 119.697 119.800 0.076 0.000 2.119 121 Q HA 0.009 4.345 4.340 -0.007 0.000 0.201 121 Q C 1.890 177.956 176.000 0.110 0.000 0.972 121 Q CA 0.941 56.791 55.803 0.079 0.000 0.847 121 Q CB -0.437 28.339 28.738 0.064 0.000 0.903 121 Q HN 0.480 nan 8.270 nan 0.000 0.433 122 L N 0.258 121.557 121.223 0.127 0.000 2.093 122 L HA -0.117 4.219 4.340 -0.007 0.000 0.208 122 L C 1.741 178.798 176.870 0.312 0.000 1.085 122 L CA 2.172 57.127 54.840 0.192 0.000 0.755 122 L CB -0.719 41.443 42.059 0.172 0.000 0.904 122 L HN 0.227 nan 8.230 nan 0.000 0.435 123 D N -0.275 120.286 120.400 0.268 0.000 2.097 123 D HA -0.207 4.429 4.640 -0.007 0.000 0.195 123 D C 2.117 178.577 176.300 0.268 0.000 0.989 123 D CA 1.511 55.712 54.000 0.335 0.000 0.827 123 D CB 0.079 40.987 40.800 0.180 0.000 0.966 123 D HN 0.356 nan 8.370 nan 0.000 0.456 124 K N 0.101 120.600 120.400 0.165 0.000 2.057 124 K HA -0.107 4.209 4.320 -0.007 0.000 0.207 124 K C 1.780 178.436 176.600 0.094 0.000 1.049 124 K CA 1.316 57.671 56.287 0.112 0.000 0.931 124 K CB -0.000 32.546 32.500 0.077 0.000 0.714 124 K HN 0.137 nan 8.250 nan 0.000 0.440 125 D N -0.084 120.378 120.400 0.105 0.000 2.097 125 D HA -0.192 4.443 4.640 -0.007 0.000 0.195 125 D C 1.851 178.181 176.300 0.049 0.000 0.989 125 D CA 1.106 55.149 54.000 0.072 0.000 0.827 125 D CB -0.408 40.440 40.800 0.080 0.000 0.966 125 D HN 0.314 nan 8.370 nan 0.000 0.456 126 H N 0.919 119.979 119.070 -0.017 0.000 2.319 126 H HA -0.075 4.478 4.556 -0.005 0.000 0.299 126 H C 1.822 177.112 175.328 -0.063 0.000 1.092 126 H CA 1.875 57.836 56.048 -0.146 0.000 1.302 126 H CB 0.013 29.493 29.762 -0.470 0.000 1.373 126 H HN 0.066 nan 8.280 nan 0.000 0.497 127 A N 1.527 124.282 122.820 -0.108 0.000 1.940 127 A HA -0.185 4.131 4.320 -0.007 0.000 0.219 127 A C 2.544 180.084 177.584 -0.074 0.000 1.176 127 A CA 1.785 53.754 52.037 -0.113 0.000 0.631 127 A CB -0.607 18.413 19.000 0.033 0.000 0.814 127 A HN 0.529 nan 8.150 nan 0.000 0.446 128 K N -0.678 119.694 120.400 -0.046 0.000 2.025 128 K HA -0.172 4.144 4.320 -0.007 0.000 0.207 128 K C 1.758 178.322 176.600 -0.059 0.000 1.049 128 K CA 1.510 57.778 56.287 -0.032 0.000 0.933 128 K CB -0.136 32.356 32.500 -0.013 0.000 0.714 128 K HN 0.313 nan 8.250 nan 0.000 0.438 129 E N -0.007 120.139 120.200 -0.090 0.000 2.106 129 E HA -0.189 4.157 4.350 -0.007 0.000 0.192 129 E C 1.762 178.280 176.600 -0.137 0.000 0.984 129 E CA 0.939 57.277 56.400 -0.104 0.000 0.806 129 E CB -0.439 29.206 29.700 -0.093 0.000 0.750 129 E HN 0.442 nan 8.360 nan 0.000 0.458 130 Y N 1.790 121.888 120.300 -0.338 0.000 2.145 130 Y HA -0.227 4.322 4.550 -0.002 0.000 0.286 130 Y C 2.471 178.258 175.900 -0.188 0.000 1.145 130 Y CA 2.151 60.061 58.100 -0.316 0.000 1.148 130 Y CB 0.024 38.188 38.460 -0.493 0.000 0.981 130 Y HN -0.072 nan 8.280 nan 0.000 0.507 131 K N 0.449 120.840 120.400 -0.014 0.000 2.009 131 K HA -0.226 4.090 4.320 -0.007 0.000 0.210 131 K C 2.111 178.631 176.600 -0.133 0.000 1.049 131 K CA 2.038 58.299 56.287 -0.044 0.000 0.929 131 K CB -0.134 32.370 32.500 0.007 0.000 0.714 131 K HN 0.261 nan 8.250 nan 0.000 0.440 132 K N -0.096 120.234 120.400 -0.117 0.000 2.032 132 K HA -0.168 4.148 4.320 -0.007 0.000 0.209 132 K C 2.168 178.669 176.600 -0.166 0.000 1.048 132 K CA 1.430 57.646 56.287 -0.118 0.000 0.927 132 K CB -0.215 32.230 32.500 -0.091 0.000 0.712 132 K HN 0.234 nan 8.250 nan 0.000 0.441 133 A N 1.691 124.377 122.820 -0.223 0.000 1.902 133 A HA -0.167 4.149 4.320 -0.007 0.000 0.217 133 A C 2.069 179.458 177.584 -0.326 0.000 1.181 133 A CA 1.230 53.109 52.037 -0.263 0.000 0.623 133 A CB -0.339 18.488 19.000 -0.288 0.000 0.818 133 A HN 0.169 nan 8.150 nan 0.000 0.443 134 R N -0.967 119.286 120.500 -0.411 0.000 2.081 134 R HA -0.170 4.166 4.340 -0.007 0.000 0.235 134 R C 2.407 178.567 176.300 -0.234 0.000 1.131 134 R CA 1.685 57.566 56.100 -0.364 0.000 0.960 134 R CB -0.519 29.558 30.300 -0.372 0.000 0.856 134 R HN 0.657 nan 8.270 nan 0.000 0.436 135 Q N 1.268 120.960 119.800 -0.179 0.000 2.061 135 Q HA -0.185 4.150 4.340 -0.007 0.000 0.204 135 Q C 1.844 177.768 176.000 -0.127 0.000 0.984 135 Q CA 1.688 57.417 55.803 -0.124 0.000 0.846 135 Q CB -0.108 28.574 28.738 -0.094 0.000 0.902 135 Q HN 0.197 nan 8.270 nan 0.000 0.421 136 E N 0.008 120.121 120.200 -0.144 0.000 2.058 136 E HA -0.182 4.164 4.350 -0.007 0.000 0.194 136 E C 2.141 178.647 176.600 -0.157 0.000 0.997 136 E CA 1.458 57.778 56.400 -0.134 0.000 0.801 136 E CB -0.368 29.252 29.700 -0.133 0.000 0.746 136 E HN 0.520 nan 8.360 nan 0.000 0.450 137 I N 1.118 121.548 120.570 -0.234 0.000 2.226 137 I HA -0.268 3.897 4.170 -0.007 0.000 0.245 137 I C 2.682 178.690 176.117 -0.181 0.000 1.100 137 I CA 1.162 62.286 61.300 -0.293 0.000 1.374 137 I CB -0.284 37.394 38.000 -0.538 0.000 1.057 137 I HN 0.058 nan 8.210 nan 0.000 0.413 138 K N 1.691 122.002 120.400 -0.148 0.000 2.057 138 K HA -0.211 4.105 4.320 -0.007 0.000 0.207 138 K C 2.101 178.664 176.600 -0.062 0.000 1.049 138 K CA 1.555 57.789 56.287 -0.087 0.000 0.931 138 K CB 0.033 32.488 32.500 -0.075 0.000 0.714 138 K HN 0.216 nan 8.250 nan 0.000 0.440 139 K N 0.267 120.627 120.400 -0.067 0.000 2.057 139 K HA -0.091 4.225 4.320 -0.007 0.000 0.207 139 K C 2.129 178.705 176.600 -0.040 0.000 1.049 139 K CA 1.237 57.495 56.287 -0.048 0.000 0.931 139 K CB 0.070 32.540 32.500 -0.051 0.000 0.714 139 K HN 0.008 nan 8.250 nan 0.000 0.440 140 K N 0.410 120.781 120.400 -0.049 0.000 2.167 140 K HA 0.058 4.374 4.320 -0.007 0.000 0.203 140 K C 2.149 178.741 176.600 -0.014 0.000 1.052 140 K CA 0.867 57.135 56.287 -0.031 0.000 0.956 140 K CB -0.103 32.375 32.500 -0.036 0.000 0.735 140 K HN -0.046 nan 8.250 nan 0.000 0.451 141 S N 1.114 116.805 115.700 -0.016 0.000 2.423 141 S HA -0.106 4.360 4.470 -0.007 0.000 0.231 141 S C 2.008 176.610 174.600 0.004 0.000 1.014 141 S CA 1.313 59.519 58.200 0.009 0.000 0.965 141 S CB -0.126 63.086 63.200 0.019 0.000 0.785 141 S HN 0.423 nan 8.310 nan 0.000 0.495 142 S N 1.809 117.505 115.700 -0.008 0.000 2.357 142 S HA -0.139 4.327 4.470 -0.007 0.000 0.221 142 S C 1.465 176.062 174.600 -0.004 0.000 1.031 142 S CA 1.283 59.479 58.200 -0.007 0.000 0.982 142 S CB -0.417 62.775 63.200 -0.013 0.000 0.853 142 S HN 0.364 nan 8.310 nan 0.000 0.458 143 D N 1.051 121.447 120.400 -0.006 0.000 2.144 143 D HA -0.032 4.604 4.640 -0.007 0.000 0.200 143 D C 1.974 178.275 176.300 0.001 0.000 0.978 143 D CA 1.581 55.578 54.000 -0.004 0.000 0.833 143 D CB -0.924 39.872 40.800 -0.006 0.000 0.961 143 D HN 0.468 nan 8.370 nan 0.000 0.470 144 T N 0.955 115.512 114.554 0.005 0.000 3.007 144 T HA -0.096 4.250 4.350 -0.007 0.000 0.270 144 T C 1.793 176.499 174.700 0.010 0.000 1.107 144 T CA 0.272 62.378 62.100 0.010 0.000 1.118 144 T CB -0.013 68.866 68.868 0.018 0.000 0.889 144 T HN 0.025 nan 8.240 nan 0.000 0.506 145 L N 0.650 121.878 121.223 0.008 0.000 2.127 145 L HA 0.268 4.603 4.340 -0.007 0.000 0.203 145 L C 2.212 179.085 176.870 0.005 0.000 1.080 145 L CA 1.614 56.459 54.840 0.007 0.000 0.768 145 L CB -0.446 41.617 42.059 0.007 0.000 0.924 145 L HN -0.057 nan 8.230 nan 0.000 0.444 146 K N -0.340 120.062 120.400 0.003 0.000 1.977 146 K HA -0.188 4.128 4.320 -0.007 0.000 0.218 146 K C 2.084 178.686 176.600 0.002 0.000 1.051 146 K CA 2.134 58.422 56.287 0.001 0.000 0.953 146 K CB -0.670 31.830 32.500 -0.000 0.000 0.727 146 K HN 0.253 nan 8.250 nan 0.000 0.445 147 L N 0.622 121.846 121.223 0.002 0.000 2.021 147 L HA -0.343 3.993 4.340 -0.007 0.000 0.215 147 L C 2.636 179.508 176.870 0.004 0.000 1.074 147 L CA 1.747 56.589 54.840 0.003 0.000 0.760 147 L CB -0.406 41.655 42.059 0.004 0.000 0.889 147 L HN 0.464 nan 8.230 nan 0.000 0.433 148 Q N -0.916 118.887 119.800 0.005 0.000 2.291 148 Q HA -0.237 4.099 4.340 -0.007 0.000 0.205 148 Q C 2.015 178.018 176.000 0.005 0.000 0.970 148 Q CA 1.160 56.967 55.803 0.006 0.000 0.876 148 Q CB 0.130 28.873 28.738 0.008 0.000 0.935 148 Q HN 0.194 nan 8.270 nan 0.000 0.455 149 K N 0.242 120.645 120.400 0.004 0.000 2.262 149 K HA -0.015 4.301 4.320 -0.007 0.000 0.200 149 K C 1.347 177.948 176.600 0.003 0.000 1.049 149 K CA 0.782 57.071 56.287 0.003 0.000 0.979 149 K CB 0.458 32.960 32.500 0.003 0.000 0.773 149 K HN -0.164 nan 8.250 nan 0.000 0.474 150 K N -0.150 120.251 120.400 0.002 0.000 2.426 150 K HA 0.189 4.504 4.320 -0.007 0.000 0.193 150 K C 1.304 177.905 176.600 0.002 0.000 1.028 150 K CA 0.683 56.971 56.287 0.002 0.000 1.047 150 K CB 0.558 33.058 32.500 0.001 0.000 0.821 150 K HN 0.163 nan 8.250 nan 0.000 0.513 151 A N 0.838 123.660 122.820 0.002 0.000 2.147 151 A HA 0.014 4.330 4.320 -0.007 0.000 0.211 151 A C 1.651 179.236 177.584 0.002 0.000 1.160 151 A CA 0.445 52.483 52.037 0.002 0.000 0.781 151 A CB 0.087 19.089 19.000 0.003 0.000 0.842 151 A HN -0.027 nan 8.150 nan 0.000 0.475 152 K N 0.899 121.300 120.400 0.002 0.000 2.442 152 K HA -0.023 4.293 4.320 -0.007 0.000 0.198 152 K C -0.094 176.507 176.600 0.002 0.000 1.042 152 K CA 0.678 56.966 56.287 0.002 0.000 0.958 152 K CB -0.127 32.375 32.500 0.002 0.000 0.766 152 K HN 0.464 nan 8.250 nan 0.000 0.474 153 K N 1.739 122.140 120.400 0.001 0.000 2.180 153 K HA 0.137 4.453 4.320 -0.007 0.000 0.250 153 K C 0.557 177.157 176.600 0.001 0.000 1.135 153 K CA -0.215 56.072 56.287 0.001 0.000 1.037 153 K CB 0.738 33.239 32.500 0.001 0.000 1.624 153 K HN -0.253 nan 8.250 nan 0.000 0.382 154 V N 0.935 120.850 119.914 0.001 0.000 3.592 154 V HA -0.107 4.008 4.120 -0.007 0.000 0.272 154 V C 0.564 176.659 176.094 0.001 0.000 1.228 154 V CA 1.075 63.376 62.300 0.001 0.000 1.173 154 V CB -0.567 31.257 31.823 0.001 0.000 0.873 154 V HN 0.544 nan 8.190 nan 0.000 0.476 155 D N 1.275 121.675 120.400 0.001 0.000 2.349 155 D HA 0.157 4.793 4.640 -0.007 0.000 0.215 155 D C 1.622 177.922 176.300 0.000 0.000 1.016 155 D CA 0.948 54.949 54.000 0.000 0.000 0.870 155 D CB 0.283 41.083 40.800 0.000 0.000 0.917 155 D HN 0.487 nan 8.370 nan 0.000 0.524 156 A N 0.153 122.973 122.820 0.000 0.000 2.630 156 A HA 0.110 4.425 4.320 -0.007 0.000 0.290 156 A C 0.537 178.121 177.584 0.000 0.000 1.267 156 A CA -0.242 51.795 52.037 0.000 0.000 0.950 156 A CB -0.069 18.931 19.000 0.000 0.000 1.144 156 A HN -0.009 nan 8.150 nan 0.000 0.527 157 Q N -0.820 118.980 119.800 0.000 0.000 2.435 157 Q HA -0.207 4.128 4.340 -0.007 0.000 0.286 157 Q C 0.684 176.684 176.000 0.001 0.000 1.229 157 Q CA 0.677 56.480 55.803 0.000 0.000 0.884 157 Q CB -1.665 27.073 28.738 0.000 0.000 1.245 157 Q HN 0.826 nan 8.270 nan 0.000 0.488 158 G N 0.153 108.953 108.800 0.001 0.000 3.008 158 G HA2 0.170 4.126 3.960 -0.007 0.000 0.272 158 G HA3 0.170 4.126 3.960 -0.007 0.000 0.272 158 G C 0.839 175.740 174.900 0.001 0.000 0.764 158 G CA -0.125 44.976 45.100 0.001 0.000 2.029 158 G HN 0.193 nan 8.290 nan 0.000 0.587 159 R N 0.565 121.065 120.500 0.001 0.000 3.001 159 R HA 0.042 4.378 4.340 -0.007 0.000 0.160 159 R C 2.082 178.383 176.300 0.001 0.000 0.830 159 R CA 0.655 56.756 56.100 0.001 0.000 1.363 159 R CB 0.059 30.359 30.300 0.001 0.000 1.669 159 R HN 0.456 nan 8.270 nan 0.000 0.553 160 G N 0.209 109.010 108.800 0.001 0.000 2.777 160 G HA2 -0.099 3.857 3.960 -0.007 0.000 0.211 160 G HA3 -0.099 3.857 3.960 -0.007 0.000 0.211 160 G C 0.779 175.680 174.900 0.001 0.000 1.149 160 G CA 0.512 45.612 45.100 0.001 0.000 0.785 160 G HN 0.113 nan 8.290 nan 0.000 0.536 161 D N -0.523 119.877 120.400 0.001 0.000 2.531 161 D HA 0.165 4.801 4.640 -0.007 0.000 0.263 161 D C 2.143 178.443 176.300 0.001 0.000 1.057 161 D CA -0.270 53.730 54.000 0.001 0.000 0.909 161 D CB 0.505 41.305 40.800 0.001 0.000 1.236 161 D HN 0.215 nan 8.370 nan 0.000 0.494 162 I N 0.856 121.427 120.570 0.001 0.000 2.716 162 I HA -0.196 3.970 4.170 -0.007 0.000 0.259 162 I C 2.146 178.264 176.117 0.002 0.000 1.172 162 I CA 0.825 62.126 61.300 0.002 0.000 1.478 162 I CB 0.402 38.403 38.000 0.002 0.000 1.104 162 I HN -0.108 nan 8.210 nan 0.000 0.439 163 Q N 1.468 121.269 119.800 0.002 0.000 2.079 163 Q HA -0.118 4.218 4.340 -0.007 0.000 0.200 163 Q C -0.845 175.157 176.000 0.003 0.000 0.974 163 Q CA 1.881 57.685 55.803 0.003 0.000 0.840 163 Q CB -1.128 27.612 28.738 0.002 0.000 0.898 163 Q HN 0.265 nan 8.270 nan 0.000 0.430 164 P HA -0.145 nan 4.420 nan 0.000 0.216 164 P C 0.805 178.107 177.300 0.003 0.000 1.150 164 P CA 1.468 64.570 63.100 0.003 0.000 0.837 164 P CB -0.028 31.673 31.700 0.002 0.000 0.786 165 Q N -1.103 118.699 119.800 0.003 0.000 2.050 165 Q HA -0.152 4.184 4.340 -0.007 0.000 0.202 165 Q C 2.067 178.069 176.000 0.004 0.000 0.980 165 Q CA 1.071 56.876 55.803 0.003 0.000 0.840 165 Q CB -0.852 27.887 28.738 0.002 0.000 0.898 165 Q HN 0.141 nan 8.270 nan 0.000 0.424 166 L N 1.177 122.403 121.223 0.005 0.000 2.083 166 L HA -0.180 4.156 4.340 -0.007 0.000 0.209 166 L C 1.380 178.255 176.870 0.008 0.000 1.083 166 L CA 1.812 56.656 54.840 0.006 0.000 0.752 166 L CB -0.401 41.661 42.059 0.006 0.000 0.899 166 L HN 0.126 nan 8.230 nan 0.000 0.433 167 D N -1.175 119.229 120.400 0.007 0.000 2.117 167 D HA -0.131 4.505 4.640 -0.007 0.000 0.197 167 D C 2.281 178.587 176.300 0.010 0.000 0.987 167 D CA 1.499 55.505 54.000 0.008 0.000 0.829 167 D CB -0.009 40.795 40.800 0.007 0.000 0.961 167 D HN 0.292 nan 8.370 nan 0.000 0.460 168 S N 0.221 115.926 115.700 0.008 0.000 2.387 168 S HA -0.050 4.415 4.470 -0.007 0.000 0.226 168 S C 2.064 176.669 174.600 0.009 0.000 1.026 168 S CA 0.859 59.063 58.200 0.008 0.000 0.972 168 S CB -0.090 63.113 63.200 0.005 0.000 0.814 168 S HN 0.344 nan 8.310 nan 0.000 0.477 169 A N 1.579 124.404 122.820 0.009 0.000 1.902 169 A HA -0.019 4.297 4.320 -0.007 0.000 0.217 169 A C 2.087 179.681 177.584 0.018 0.000 1.181 169 A CA 1.175 53.218 52.037 0.010 0.000 0.623 169 A CB -0.730 18.275 19.000 0.008 0.000 0.818 169 A HN 0.448 nan 8.150 nan 0.000 0.443 170 L N -0.933 120.302 121.223 0.020 0.000 2.093 170 L HA -0.223 4.113 4.340 -0.007 0.000 0.208 170 L C 2.876 179.766 176.870 0.034 0.000 1.085 170 L CA 1.696 56.553 54.840 0.029 0.000 0.755 170 L CB -0.435 41.638 42.059 0.023 0.000 0.904 170 L HN 0.601 nan 8.230 nan 0.000 0.435 171 Q N 0.084 119.899 119.800 0.025 0.000 2.084 171 Q HA -0.232 4.104 4.340 -0.007 0.000 0.202 171 Q C 1.648 177.665 176.000 0.029 0.000 0.978 171 Q CA 1.806 57.624 55.803 0.025 0.000 0.844 171 Q CB 0.101 28.849 28.738 0.017 0.000 0.898 171 Q HN 0.457 nan 8.270 nan 0.000 0.426 172 D N -0.208 120.206 120.400 0.022 0.000 2.144 172 D HA -0.136 4.499 4.640 -0.007 0.000 0.199 172 D C 2.001 178.316 176.300 0.024 0.000 0.984 172 D CA 1.012 55.021 54.000 0.015 0.000 0.834 172 D CB -0.152 40.650 40.800 0.004 0.000 0.955 172 D HN 0.142 nan 8.370 nan 0.000 0.465 173 V N 1.362 121.302 119.914 0.043 0.000 2.255 173 V HA -0.299 3.817 4.120 -0.007 0.000 0.247 173 V C 2.252 178.448 176.094 0.170 0.000 1.051 173 V CA 1.987 64.337 62.300 0.082 0.000 1.018 173 V CB -0.677 31.217 31.823 0.117 0.000 0.641 173 V HN 0.165 nan 8.190 nan 0.000 0.445 174 N N 0.172 118.963 118.700 0.151 0.000 2.149 174 N HA -0.204 4.532 4.740 -0.007 0.000 0.188 174 N C 1.434 177.017 175.510 0.122 0.000 1.019 174 N CA 1.630 54.772 53.050 0.153 0.000 0.857 174 N CB -0.219 38.308 38.487 0.067 0.000 0.997 174 N HN 0.454 nan 8.380 nan 0.000 0.426 175 D N -0.177 120.263 120.400 0.067 0.000 2.149 175 D HA -0.119 4.516 4.640 -0.007 0.000 0.198 175 D C 1.664 177.975 176.300 0.018 0.000 0.990 175 D CA 0.901 54.921 54.000 0.034 0.000 0.839 175 D CB -0.004 40.804 40.800 0.013 0.000 0.948 175 D HN 0.242 nan 8.370 nan 0.000 0.460 176 K N -0.264 120.134 120.400 -0.003 0.000 2.167 176 K HA -0.043 4.273 4.320 -0.007 0.000 0.203 176 K C 2.159 178.683 176.600 -0.128 0.000 1.052 176 K CA 0.452 56.684 56.287 -0.093 0.000 0.956 176 K CB -0.656 31.747 32.500 -0.162 0.000 0.735 176 K HN 0.347 nan 8.250 nan 0.000 0.451 177 Y N 1.466 121.739 120.300 -0.046 0.000 2.181 177 Y HA -0.139 4.406 4.550 -0.008 0.000 0.288 177 Y C 2.283 178.160 175.900 -0.038 0.000 1.146 177 Y CA 1.055 59.127 58.100 -0.046 0.000 1.164 177 Y CB -0.325 38.112 38.460 -0.038 0.000 0.982 177 Y HN -0.094 nan 8.280 nan 0.000 0.515 178 L N -0.700 120.597 121.223 0.124 0.000 2.083 178 L HA -0.257 4.079 4.340 -0.007 0.000 0.209 178 L C 2.218 179.103 176.870 0.025 0.000 1.083 178 L CA 1.062 55.940 54.840 0.063 0.000 0.752 178 L CB -0.615 41.471 42.059 0.044 0.000 0.899 178 L HN 0.308 nan 8.230 nan 0.000 0.433 179 L N -0.791 120.431 121.223 -0.002 0.000 2.083 179 L HA -0.240 4.096 4.340 -0.007 0.000 0.209 179 L C 2.572 179.416 176.870 -0.043 0.000 1.083 179 L CA 0.769 55.591 54.840 -0.029 0.000 0.752 179 L CB -0.411 41.617 42.059 -0.051 0.000 0.899 179 L HN 0.279 nan 8.230 nan 0.000 0.433 180 L N 0.391 121.575 121.223 -0.065 0.000 2.046 180 L HA -0.230 4.106 4.340 -0.007 0.000 0.208 180 L C 2.473 179.341 176.870 -0.003 0.000 1.077 180 L CA 1.900 56.692 54.840 -0.081 0.000 0.747 180 L CB -0.619 41.355 42.059 -0.141 0.000 0.896 180 L HN 0.284 nan 8.230 nan 0.000 0.432 181 E N -0.789 119.429 120.200 0.032 0.000 2.085 181 E HA -0.308 4.038 4.350 -0.007 0.000 0.194 181 E C 2.043 178.665 176.600 0.036 0.000 0.994 181 E CA 1.513 57.942 56.400 0.049 0.000 0.801 181 E CB -0.065 29.667 29.700 0.052 0.000 0.743 181 E HN 0.562 nan 8.360 nan 0.000 0.453 182 E N -0.410 119.802 120.200 0.021 0.000 2.106 182 E HA -0.112 4.233 4.350 -0.007 0.000 0.192 182 E C 1.949 178.558 176.600 0.015 0.000 0.984 182 E CA 1.625 58.035 56.400 0.016 0.000 0.806 182 E CB -0.185 29.519 29.700 0.008 0.000 0.750 182 E HN 0.181 nan 8.360 nan 0.000 0.458 183 T N 0.805 115.361 114.554 0.004 0.000 2.720 183 T HA -0.139 4.207 4.350 -0.007 0.000 0.268 183 T C 1.393 176.112 174.700 0.032 0.000 1.037 183 T CA 1.318 63.420 62.100 0.002 0.000 1.144 183 T CB -0.151 68.699 68.868 -0.029 0.000 0.864 183 T HN 0.143 nan 8.240 nan 0.000 0.444 184 E N 1.166 121.399 120.200 0.056 0.000 2.072 184 E HA -0.041 4.304 4.350 -0.007 0.000 0.191 184 E C 2.255 178.883 176.600 0.047 0.000 0.985 184 E CA 0.992 57.438 56.400 0.076 0.000 0.801 184 E CB -0.174 29.593 29.700 0.113 0.000 0.750 184 E HN 0.486 nan 8.360 nan 0.000 0.452 185 K N 0.706 121.134 120.400 0.046 0.000 2.057 185 K HA -0.138 4.178 4.320 -0.007 0.000 0.207 185 K C 2.324 178.950 176.600 0.044 0.000 1.049 185 K CA 1.197 57.511 56.287 0.044 0.000 0.931 185 K CB -0.087 32.434 32.500 0.036 0.000 0.714 185 K HN 0.132 nan 8.250 nan 0.000 0.440 186 Q N 0.121 119.942 119.800 0.036 0.000 2.119 186 Q HA -0.106 4.230 4.340 -0.007 0.000 0.201 186 Q C 2.234 178.263 176.000 0.049 0.000 0.972 186 Q CA 1.294 57.119 55.803 0.037 0.000 0.847 186 Q CB -0.162 28.592 28.738 0.027 0.000 0.903 186 Q HN 0.344 nan 8.270 nan 0.000 0.433 187 A N 0.512 123.345 122.820 0.023 0.000 1.883 187 A HA -0.163 4.153 4.320 -0.007 0.000 0.217 187 A C 2.354 180.045 177.584 0.178 0.000 1.186 187 A CA 1.474 53.498 52.037 -0.022 0.000 0.624 187 A CB -0.849 17.940 19.000 -0.353 0.000 0.822 187 A HN 0.215 nan 8.150 nan 0.000 0.444 188 V N -0.030 119.982 119.914 0.164 0.000 2.332 188 V HA -0.281 3.834 4.120 -0.007 0.000 0.248 188 V C 2.661 178.833 176.094 0.130 0.000 1.055 188 V CA 2.386 64.807 62.300 0.202 0.000 1.038 188 V CB -0.805 31.091 31.823 0.122 0.000 0.651 188 V HN 0.655 nan 8.190 nan 0.000 0.450 189 R N 0.176 120.732 120.500 0.093 0.000 2.080 189 R HA -0.195 4.141 4.340 -0.007 0.000 0.236 189 R C 2.432 178.775 176.300 0.072 0.000 1.137 189 R CA 1.846 57.986 56.100 0.067 0.000 0.943 189 R CB -0.200 30.131 30.300 0.052 0.000 0.846 189 R HN 0.472 nan 8.270 nan 0.000 0.431 190 K N -0.295 120.162 120.400 0.094 0.000 2.097 190 K HA -0.118 4.198 4.320 -0.007 0.000 0.206 190 K C 2.070 178.725 176.600 0.091 0.000 1.049 190 K CA 1.361 57.705 56.287 0.095 0.000 0.933 190 K CB -0.120 32.450 32.500 0.117 0.000 0.717 190 K HN 0.236 nan 8.250 nan 0.000 0.442 191 A N 1.462 124.358 122.820 0.126 0.000 1.898 191 A HA -0.093 4.223 4.320 -0.007 0.000 0.216 191 A C 2.142 179.715 177.584 -0.018 0.000 1.181 191 A CA 1.050 53.102 52.037 0.025 0.000 0.620 191 A CB -0.546 18.415 19.000 -0.065 0.000 0.819 191 A HN 0.132 nan 8.150 nan 0.000 0.442 192 L N -0.493 120.737 121.223 0.012 0.000 2.046 192 L HA -0.190 4.146 4.340 -0.007 0.000 0.208 192 L C 2.478 179.354 176.870 0.009 0.000 1.077 192 L CA 1.314 56.157 54.840 0.004 0.000 0.747 192 L CB -0.506 41.564 42.059 0.017 0.000 0.896 192 L HN 0.380 nan 8.230 nan 0.000 0.432 193 I N -0.316 120.265 120.570 0.020 0.000 2.226 193 I HA -0.289 3.877 4.170 -0.007 0.000 0.245 193 I C 2.606 178.726 176.117 0.006 0.000 1.100 193 I CA 1.273 62.585 61.300 0.021 0.000 1.374 193 I CB -0.191 37.827 38.000 0.030 0.000 1.057 193 I HN 0.277 nan 8.210 nan 0.000 0.413 194 E N 1.291 121.484 120.200 -0.012 0.000 2.072 194 E HA -0.273 4.073 4.350 -0.007 0.000 0.191 194 E C 1.979 178.510 176.600 -0.115 0.000 0.985 194 E CA 1.530 57.898 56.400 -0.054 0.000 0.801 194 E CB -0.108 29.561 29.700 -0.052 0.000 0.750 194 E HN 0.435 nan 8.360 nan 0.000 0.452 195 E N 0.213 120.358 120.200 -0.090 0.000 2.038 195 E HA -0.295 4.051 4.350 -0.007 0.000 0.195 195 E C 2.273 178.887 176.600 0.024 0.000 1.000 195 E CA 1.539 57.892 56.400 -0.078 0.000 0.803 195 E CB -0.194 29.487 29.700 -0.032 0.000 0.750 195 E HN 0.190 nan 8.360 nan 0.000 0.448 196 R N -0.403 120.133 120.500 0.060 0.000 2.092 196 R HA -0.066 4.270 4.340 -0.007 0.000 0.231 196 R C 2.358 178.728 176.300 0.117 0.000 1.119 196 R CA 1.402 57.581 56.100 0.132 0.000 0.970 196 R CB -0.476 29.870 30.300 0.077 0.000 0.864 196 R HN 0.276 nan 8.270 nan 0.000 0.440 197 G N 0.458 109.277 108.800 0.033 0.000 2.422 197 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.218 197 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.218 197 G C 1.356 176.258 174.900 0.003 0.000 1.146 197 G CA 0.543 45.662 45.100 0.032 0.000 0.769 197 G HN 0.305 nan 8.290 nan 0.000 0.547 198 R N -0.503 119.868 120.500 -0.214 0.000 2.083 198 R HA -0.039 4.296 4.340 -0.007 0.000 0.237 198 R C 2.308 178.474 176.300 -0.224 0.000 1.137 198 R CA 1.543 57.320 56.100 -0.540 0.000 0.951 198 R CB -0.533 28.953 30.300 -1.357 0.000 0.851 198 R HN 0.407 nan 8.270 nan 0.000 0.434 199 F N -0.206 119.780 119.950 0.060 0.000 2.234 199 F HA -0.176 4.347 4.527 -0.007 0.000 0.299 199 F C 2.460 178.409 175.800 0.249 0.000 1.087 199 F CA 0.656 58.806 58.000 0.251 0.000 1.340 199 F CB -0.531 38.573 39.000 0.174 0.000 1.031 199 F HN 0.065 nan 8.300 nan 0.000 0.500 200 C N -0.431 119.047 119.300 0.296 0.000 2.429 200 C HA -0.174 4.282 4.460 -0.007 0.000 0.277 200 C C 2.825 177.926 174.990 0.184 0.000 1.262 200 C CA 1.713 60.851 59.018 0.200 0.000 1.733 200 C CB -1.304 26.517 27.740 0.134 0.000 2.010 200 C HN 0.472 nan 8.230 nan 0.000 0.483 201 T N 1.055 115.734 114.554 0.208 0.000 2.674 201 T HA -0.189 4.156 4.350 -0.007 0.000 0.265 201 T C 1.500 176.330 174.700 0.217 0.000 1.039 201 T CA 1.809 64.030 62.100 0.202 0.000 1.150 201 T CB -0.511 68.525 68.868 0.281 0.000 0.864 201 T HN 0.508 nan 8.240 nan 0.000 0.427 202 F N 1.801 121.841 119.950 0.151 0.000 2.091 202 F HA -0.135 4.388 4.527 -0.007 0.000 0.299 202 F C 1.992 177.876 175.800 0.140 0.000 1.103 202 F CA 1.010 59.094 58.000 0.140 0.000 1.228 202 F CB -0.714 38.447 39.000 0.267 0.000 0.984 202 F HN 0.116 nan 8.300 nan 0.000 0.477 203 I N 0.189 120.758 120.570 -0.001 0.000 2.286 203 I HA -0.264 3.902 4.170 -0.007 0.000 0.248 203 I C 1.834 177.887 176.117 -0.106 0.000 1.115 203 I CA 0.908 62.122 61.300 -0.142 0.000 1.392 203 I CB -0.830 37.189 38.000 0.033 0.000 1.065 203 I HN 0.284 nan 8.210 nan 0.000 0.418 207 R N 2.048 122.500 120.500 -0.081 0.000 2.091 207 R HA 0.042 4.378 4.340 -0.007 0.000 0.238 207 R C -1.040 175.254 176.300 -0.010 0.000 1.136 207 R CA 2.293 58.374 56.100 -0.032 0.000 0.959 207 R CB -2.449 27.837 30.300 -0.024 0.000 0.856 207 R HN 0.368 nan 8.270 nan 0.000 0.437 208 P HA -0.055 nan 4.420 nan 0.000 0.221 208 P C 1.270 178.565 177.300 -0.007 0.000 1.150 208 P CA 0.896 63.990 63.100 -0.009 0.000 0.800 208 P CB -0.036 31.651 31.700 -0.020 0.000 0.787 209 V N 0.780 120.674 119.914 -0.034 0.000 2.307 209 V HA -0.205 3.911 4.120 -0.007 0.000 0.245 209 V C 2.611 178.771 176.094 0.110 0.000 1.045 209 V CA 1.494 63.754 62.300 -0.067 0.000 1.024 209 V CB -1.095 30.635 31.823 -0.155 0.000 0.651 209 V HN -0.011 nan 8.190 nan 0.000 0.449 210 I N 0.368 121.006 120.570 0.114 0.000 2.286 210 I HA -0.199 3.966 4.170 -0.007 0.000 0.248 210 I C 2.591 178.783 176.117 0.125 0.000 1.115 210 I CA 1.633 63.026 61.300 0.154 0.000 1.392 210 I CB -1.278 36.777 38.000 0.092 0.000 1.065 210 I HN 0.408 nan 8.210 nan 0.000 0.418 211 E N 1.559 121.808 120.200 0.082 0.000 2.130 211 E HA -0.237 4.109 4.350 -0.007 0.000 0.196 211 E C 1.995 178.649 176.600 0.091 0.000 0.998 211 E CA 1.495 57.936 56.400 0.067 0.000 0.806 211 E CB -0.061 29.664 29.700 0.041 0.000 0.738 211 E HN 0.370 nan 8.360 nan 0.000 0.459 212 E N 0.208 120.492 120.200 0.140 0.000 2.150 212 E HA -0.176 4.170 4.350 -0.007 0.000 0.193 212 E C 2.019 178.726 176.600 0.178 0.000 0.985 212 E CA 0.969 57.474 56.400 0.174 0.000 0.814 212 E CB -0.213 29.626 29.700 0.232 0.000 0.752 212 E HN 0.521 nan 8.360 nan 0.000 0.466 213 E N 0.686 121.015 120.200 0.215 0.000 2.047 213 E HA -0.120 4.226 4.350 -0.007 0.000 0.191 213 E C 2.186 178.791 176.600 0.009 0.000 0.987 213 E CA 0.641 57.059 56.400 0.030 0.000 0.799 213 E CB -0.069 29.642 29.700 0.018 0.000 0.752 213 E HN 0.152 nan 8.360 nan 0.000 0.449 214 I N 1.095 121.688 120.570 0.039 0.000 2.335 214 I HA -0.211 3.955 4.170 -0.007 0.000 0.251 214 I C 1.304 177.431 176.117 0.017 0.000 1.129 214 I CA 0.194 61.507 61.300 0.022 0.000 1.402 214 I CB -0.169 37.849 38.000 0.030 0.000 1.069 214 I HN 0.001 nan 8.210 nan 0.000 0.424 218 G N 0.454 109.264 108.800 0.017 0.000 2.498 218 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.219 218 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.219 218 G C 1.105 176.067 174.900 0.103 0.000 1.119 218 G CA 0.733 45.861 45.100 0.046 0.000 0.766 218 G HN 0.274 nan 8.290 nan 0.000 0.552 219 E N 0.218 120.457 120.200 0.066 0.000 2.299 219 E HA 0.061 4.406 4.350 -0.007 0.000 0.193 219 E C 2.463 179.095 176.600 0.054 0.000 0.998 219 E CA 0.011 56.462 56.400 0.084 0.000 0.851 219 E CB 0.031 29.720 29.700 -0.019 0.000 0.795 219 E HN 0.526 nan 8.360 nan 0.000 0.492 220 I N 0.839 121.408 120.570 -0.002 0.000 2.202 220 I HA -0.233 3.933 4.170 -0.007 0.000 0.242 220 I C 2.625 178.707 176.117 -0.057 0.000 1.091 220 I CA 1.340 62.622 61.300 -0.031 0.000 1.368 220 I CB -0.381 37.599 38.000 -0.034 0.000 1.058 220 I HN 0.083 nan 8.210 nan 0.000 0.410 221 T N -0.259 114.221 114.554 -0.123 0.000 2.759 221 T HA -0.214 4.131 4.350 -0.007 0.000 0.269 221 T C 1.909 176.475 174.700 -0.223 0.000 1.042 221 T CA 1.568 63.547 62.100 -0.202 0.000 1.140 221 T CB -0.300 68.395 68.868 -0.287 0.000 0.864 221 T HN 0.352 nan 8.240 nan 0.000 0.455 222 H N 0.514 119.566 119.070 -0.030 0.000 2.395 222 H HA 0.103 4.654 4.556 -0.007 0.000 0.299 222 H C 2.356 177.665 175.328 -0.031 0.000 1.070 222 H CA 1.159 57.189 56.048 -0.029 0.000 1.356 222 H CB -0.347 29.391 29.762 -0.040 0.000 1.401 222 H HN 0.376 nan 8.280 nan 0.000 0.524 223 L N 0.580 121.837 121.223 0.056 0.000 2.093 223 L HA -0.189 4.147 4.340 -0.007 0.000 0.208 223 L C 2.658 179.544 176.870 0.028 0.000 1.085 223 L CA 1.073 55.925 54.840 0.019 0.000 0.755 223 L CB -0.385 41.660 42.059 -0.023 0.000 0.904 223 L HN 0.212 nan 8.230 nan 0.000 0.435 224 Q N -0.645 119.158 119.800 0.005 0.000 2.050 224 Q HA -0.175 4.161 4.340 -0.007 0.000 0.202 224 Q C 2.242 178.249 176.000 0.012 0.000 0.980 224 Q CA 2.083 57.887 55.803 0.002 0.000 0.840 224 Q CB -0.169 28.557 28.738 -0.020 0.000 0.898 224 Q HN 0.437 nan 8.270 nan 0.000 0.424 225 T N 0.997 115.556 114.554 0.007 0.000 2.746 225 T HA -0.088 4.258 4.350 -0.007 0.000 0.267 225 T C 1.803 176.527 174.700 0.040 0.000 1.039 225 T CA 0.994 63.105 62.100 0.018 0.000 1.142 225 T CB -0.125 68.754 68.868 0.018 0.000 0.866 225 T HN 0.210 nan 8.240 nan 0.000 0.444 226 I N 1.683 122.287 120.570 0.056 0.000 2.353 226 I HA -0.133 4.033 4.170 -0.007 0.000 0.248 226 I C 2.781 178.939 176.117 0.069 0.000 1.119 226 I CA 1.182 62.523 61.300 0.069 0.000 1.417 226 I CB -0.449 37.602 38.000 0.085 0.000 1.078 226 I HN 0.315 nan 8.210 nan 0.000 0.421 227 S N 0.473 116.212 115.700 0.065 0.000 2.387 227 S HA -0.131 4.335 4.470 -0.007 0.000 0.226 227 S C 1.848 176.478 174.600 0.050 0.000 1.026 227 S CA 0.711 58.951 58.200 0.066 0.000 0.972 227 S CB -0.265 62.972 63.200 0.062 0.000 0.814 227 S HN 0.346 nan 8.310 nan 0.000 0.477 228 E N 1.887 122.110 120.200 0.038 0.000 2.077 228 E HA -0.129 4.216 4.350 -0.007 0.000 0.193 228 E C 1.708 178.328 176.600 0.032 0.000 0.989 228 E CA 1.309 57.727 56.400 0.030 0.000 0.800 228 E CB -0.573 29.139 29.700 0.021 0.000 0.746 228 E HN 0.602 nan 8.360 nan 0.000 0.452 229 D N 0.647 121.069 120.400 0.037 0.000 2.097 229 D HA -0.114 4.522 4.640 -0.007 0.000 0.195 229 D C 2.271 178.594 176.300 0.039 0.000 0.989 229 D CA 0.640 54.661 54.000 0.036 0.000 0.827 229 D CB -0.299 40.525 40.800 0.041 0.000 0.966 229 D HN 0.149 nan 8.370 nan 0.000 0.456 230 L N 0.531 121.783 121.223 0.049 0.000 2.046 230 L HA -0.177 4.158 4.340 -0.007 0.000 0.208 230 L C 2.430 179.324 176.870 0.041 0.000 1.077 230 L CA 1.212 56.082 54.840 0.051 0.000 0.747 230 L CB -0.262 41.839 42.059 0.070 0.000 0.896 230 L HN -0.045 nan 8.230 nan 0.000 0.432 231 K N -0.076 120.348 120.400 0.040 0.000 2.032 231 K HA -0.202 4.114 4.320 -0.007 0.000 0.209 231 K C 2.377 178.994 176.600 0.029 0.000 1.048 231 K CA 1.910 58.218 56.287 0.034 0.000 0.927 231 K CB -0.260 32.259 32.500 0.031 0.000 0.712 231 K HN 0.380 nan 8.250 nan 0.000 0.441 232 S N 0.927 116.643 115.700 0.026 0.000 2.399 232 S HA -0.102 4.363 4.470 -0.007 0.000 0.231 232 S C 1.868 176.480 174.600 0.020 0.000 1.022 232 S CA 0.928 59.142 58.200 0.022 0.000 0.983 232 S CB -0.416 62.796 63.200 0.020 0.000 0.803 232 S HN 0.224 nan 8.310 nan 0.000 0.480 233 L N 1.913 123.149 121.223 0.022 0.000 2.478 233 L HA 0.133 4.469 4.340 -0.007 0.000 0.223 233 L C 1.332 178.212 176.870 0.016 0.000 1.140 233 L CA 0.645 55.496 54.840 0.017 0.000 0.842 233 L CB -0.758 41.313 42.059 0.019 0.000 0.953 233 L HN 0.560 nan 8.230 nan 0.000 0.452 237 P HA -0.144 nan 4.420 nan 0.000 0.225 237 P C 1.000 178.360 177.300 0.099 0.000 1.148 237 P CA 1.065 64.222 63.100 0.094 0.000 0.779 237 P CB -0.217 31.535 31.700 0.088 0.000 0.780 238 H N -2.513 116.557 119.070 0.000 0.000 2.539 238 H HA 0.386 4.938 4.556 -0.007 0.000 0.267 238 H C 0.790 176.117 175.328 -0.001 0.000 0.982 238 H CA -0.362 55.685 56.048 -0.000 0.000 1.146 238 H CB 0.030 29.792 29.762 0.000 0.000 1.382 238 H HN -0.008 nan 8.280 nan 0.000 0.577 239 K N 0.928 121.104 120.400 -0.374 0.000 2.443 239 K HA 0.362 4.678 4.320 -0.007 0.000 0.251 239 K C -1.181 175.320 176.600 -0.165 0.000 0.972 239 K CA -0.989 55.093 56.287 -0.342 0.000 0.833 239 K CB 2.165 34.341 32.500 -0.539 0.000 1.317 239 K HN 0.108 nan 8.250 nan 0.000 0.441 240 L N 4.890 126.045 121.223 -0.113 0.000 2.313 240 L HA 0.299 4.635 4.340 -0.007 0.000 0.282 240 L C -1.782 175.050 176.870 -0.063 0.000 1.092 240 L CA -1.750 53.049 54.840 -0.069 0.000 0.831 240 L CB 0.921 42.952 42.059 -0.048 0.000 1.159 240 L HN 0.544 nan 8.230 nan 0.000 0.442 241 P HA 0.064 nan 4.420 nan 0.000 0.272 241 P C 0.575 177.859 177.300 -0.027 0.000 1.230 241 P CA -0.443 62.635 63.100 -0.036 0.000 0.788 241 P CB 0.896 32.581 31.700 -0.025 0.000 0.949 242 S N 0.503 116.190 115.700 -0.022 0.000 2.400 242 S HA -0.194 4.272 4.470 -0.007 0.000 0.232 242 S C 1.839 176.431 174.600 -0.013 0.000 1.025 242 S CA 1.615 59.805 58.200 -0.016 0.000 0.993 242 S CB -1.610 61.583 63.200 -0.012 0.000 0.808 242 S HN 0.626 nan 8.310 nan 0.000 0.478 243 S N 1.334 117.027 115.700 -0.012 0.000 2.442 243 S HA 0.028 4.494 4.470 -0.007 0.000 0.236 243 S C 1.639 176.233 174.600 -0.011 0.000 1.007 243 S CA 0.981 59.175 58.200 -0.009 0.000 0.965 243 S CB -0.652 62.544 63.200 -0.007 0.000 0.773 243 S HN 0.482 nan 8.310 nan 0.000 0.504 244 S N 1.257 116.948 115.700 -0.014 0.000 2.577 244 S HA 0.200 4.665 4.470 -0.007 0.000 0.219 244 S C 0.263 174.854 174.600 -0.015 0.000 0.962 244 S CA -0.276 57.915 58.200 -0.015 0.000 0.921 244 S CB -0.015 63.174 63.200 -0.018 0.000 0.789 244 S HN 0.606 nan 8.310 nan 0.000 0.497 245 E N 1.754 121.945 120.200 -0.014 0.000 2.462 245 E HA 0.240 4.586 4.350 -0.007 0.000 0.255 245 E C -0.060 176.534 176.600 -0.010 0.000 1.311 245 E CA -0.045 56.347 56.400 -0.014 0.000 1.629 245 E CB 0.307 29.998 29.700 -0.015 0.000 1.510 245 E HN 0.466 nan 8.360 nan 0.000 0.438 246 Q N 0.000 119.794 119.800 -0.009 0.000 2.315 246 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 246 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 246 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 246 Q HN 0.000 nan 8.270 nan 0.000 0.481