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 2ony_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.711 177.584 0.212 0.000 1.274 24 A CA 0.000 52.139 52.037 0.170 0.000 0.836 24 A CB 0.000 19.029 19.000 0.049 0.000 0.831 25 S N 1.206 116.996 115.700 0.149 0.000 2.440 25 S HA -0.003 4.467 4.470 0.000 0.000 0.238 25 S C 2.025 176.710 174.600 0.141 0.000 1.010 25 S CA 1.513 59.803 58.200 0.150 0.000 0.972 25 S CB -0.324 62.935 63.200 0.098 0.000 0.774 25 S HN 1.150 nan 8.310 nan 0.000 0.501 26 A N 0.229 123.111 122.820 0.103 0.000 1.972 26 A HA -0.091 4.229 4.320 0.000 0.000 0.219 26 A C 1.597 179.202 177.584 0.034 0.000 1.169 26 A CA 1.106 53.155 52.037 0.020 0.000 0.635 26 A CB -0.802 18.154 19.000 -0.072 0.000 0.810 26 A HN 0.585 nan 8.150 nan 0.000 0.446 27 Y N -0.030 120.341 120.300 0.119 0.000 2.632 27 Y HA -0.069 4.482 4.550 0.000 0.000 0.301 27 Y C 2.261 178.283 175.900 0.204 0.000 1.172 27 Y CA 0.791 58.990 58.100 0.166 0.000 1.328 27 Y CB 0.223 38.729 38.460 0.076 0.000 1.016 27 Y HN 0.328 nan 8.280 nan 0.000 0.529 28 Q N -0.333 119.633 119.800 0.277 0.000 2.398 28 Q HA 0.045 4.385 4.340 0.000 0.000 0.204 28 Q C 1.358 177.465 176.000 0.178 0.000 0.932 28 Q CA 0.835 56.767 55.803 0.215 0.000 0.916 28 Q CB 0.148 28.982 28.738 0.160 0.000 1.024 28 Q HN 0.506 nan 8.270 nan 0.000 0.504 29 R N -0.747 119.849 120.500 0.160 0.000 2.432 29 R HA 0.171 4.511 4.340 0.000 0.000 0.260 29 R C -0.068 176.316 176.300 0.140 0.000 0.935 29 R CA -0.403 55.766 56.100 0.115 0.000 1.080 29 R CB 0.187 30.519 30.300 0.054 0.000 1.155 29 R HN 0.001 nan 8.270 nan 0.000 0.531 30 F N 3.085 123.064 119.950 0.048 0.000 2.519 30 F HA -0.002 4.525 4.527 0.000 0.000 0.375 30 F C 0.035 175.888 175.800 0.088 0.000 1.084 30 F CA 0.110 58.145 58.000 0.059 0.000 1.147 30 F CB 0.338 39.422 39.000 0.140 0.000 1.088 30 F HN -0.039 nan 8.300 nan 0.000 0.555 31 E N 8.596 128.713 120.200 -0.137 0.000 2.089 31 E HA 0.121 4.471 4.350 0.000 0.000 0.284 31 E C -1.847 174.705 176.600 -0.079 0.000 1.023 31 E CA -1.664 54.718 56.400 -0.031 0.000 0.819 31 E CB 1.106 30.784 29.700 -0.038 0.000 1.076 31 E HN 0.492 nan 8.360 nan 0.000 0.396 32 P HA -0.220 nan 4.420 nan 0.000 0.214 32 P C 1.133 178.509 177.300 0.126 0.000 1.163 32 P CA 1.057 64.295 63.100 0.230 0.000 0.889 32 P CB 0.291 32.144 31.700 0.255 0.000 0.790 33 R N -0.454 120.095 120.500 0.082 0.000 2.117 33 R HA -0.079 4.261 4.340 0.000 0.000 0.243 33 R C 2.180 178.487 176.300 0.012 0.000 1.143 33 R CA 1.821 57.950 56.100 0.048 0.000 0.968 33 R CB -1.894 28.444 30.300 0.063 0.000 0.863 33 R HN 0.205 nan 8.270 nan 0.000 0.444 34 A N 0.051 122.868 122.820 -0.005 0.000 1.929 34 A HA -0.165 4.155 4.320 0.000 0.000 0.216 34 A C 2.086 179.645 177.584 -0.041 0.000 1.176 34 A CA 0.965 52.983 52.037 -0.032 0.000 0.628 34 A CB -0.650 18.318 19.000 -0.053 0.000 0.816 34 A HN 0.376 nan 8.150 nan 0.000 0.444 35 Y N 0.673 120.864 120.300 -0.181 0.000 2.145 35 Y HA -0.155 4.395 4.550 0.001 0.000 0.286 35 Y C 1.885 177.755 175.900 -0.050 0.000 1.145 35 Y CA 1.909 59.925 58.100 -0.140 0.000 1.148 35 Y CB -0.328 38.029 38.460 -0.172 0.000 0.981 35 Y HN 0.205 nan 8.280 nan 0.000 0.507 36 L N 0.004 121.168 121.223 -0.098 0.000 2.093 36 L HA -0.186 4.155 4.340 0.000 0.000 0.208 36 L C 2.728 179.462 176.870 -0.226 0.000 1.085 36 L CA 1.698 56.375 54.840 -0.272 0.000 0.755 36 L CB -0.538 41.144 42.059 -0.628 0.000 0.904 36 L HN 0.152 nan 8.230 nan 0.000 0.435 37 R N 0.228 120.649 120.500 -0.132 0.000 2.090 37 R HA -0.115 4.225 4.340 0.000 0.000 0.228 37 R C 1.941 178.171 176.300 -0.116 0.000 1.110 37 R CA 1.319 57.383 56.100 -0.061 0.000 0.973 37 R CB -0.012 30.275 30.300 -0.022 0.000 0.869 37 R HN 0.368 nan 8.270 nan 0.000 0.440 38 N N 0.434 119.026 118.700 -0.180 0.000 2.354 38 N HA -0.072 4.668 4.740 0.000 0.000 0.179 38 N C 0.573 175.883 175.510 -0.334 0.000 1.021 38 N CA 0.960 53.886 53.050 -0.208 0.000 0.887 38 N CB 0.008 38.389 38.487 -0.177 0.000 0.974 38 N HN 0.362 nan 8.380 nan 0.000 0.437 39 N N -0.992 117.403 118.700 -0.508 0.000 2.317 39 N HA 0.069 4.809 4.740 0.000 0.000 0.199 39 N C 0.218 175.166 175.510 -0.937 0.000 1.145 39 N CA 0.229 52.793 53.050 -0.810 0.000 0.882 39 N CB 0.306 38.051 38.487 -1.236 0.000 1.113 39 N HN 0.261 nan 8.380 nan 0.000 0.486 40 Y N 0.603 120.752 120.300 -0.252 0.000 2.557 40 Y HA 0.558 5.109 4.550 0.001 0.000 0.247 40 Y C 0.691 176.632 175.900 0.068 0.000 1.164 40 Y CA -0.563 57.489 58.100 -0.081 0.000 1.218 40 Y CB 0.751 39.067 38.460 -0.240 0.000 1.210 40 Y HN -0.076 nan 8.280 nan 0.000 0.529 41 A N 0.219 123.083 122.820 0.073 0.000 2.322 41 A HA 0.713 5.033 4.320 0.000 0.000 0.327 41 A C -2.686 174.897 177.584 -0.002 0.000 1.134 41 A CA -2.088 49.995 52.037 0.077 0.000 0.831 41 A CB 0.537 19.574 19.000 0.061 0.000 1.288 41 A HN -0.112 nan 8.150 nan 0.000 0.472 42 P HA 0.057 nan 4.420 nan 0.000 0.266 42 P C -1.712 175.568 177.300 -0.034 0.000 1.193 42 P CA -0.400 62.685 63.100 -0.026 0.000 0.770 42 P CB 0.339 32.025 31.700 -0.022 0.000 0.836 43 P HA 0.085 nan 4.420 nan 0.000 0.234 43 P C 0.989 178.264 177.300 -0.042 0.000 1.175 43 P CA 0.932 64.027 63.100 -0.009 0.000 0.801 43 P CB 0.426 32.157 31.700 0.052 0.000 0.891 44 R N -0.016 120.423 120.500 -0.103 0.000 2.241 44 R HA 0.007 4.348 4.340 0.000 0.000 0.224 44 R C 2.302 178.519 176.300 -0.138 0.000 1.101 44 R CA 1.388 57.393 56.100 -0.159 0.000 0.995 44 R CB -0.766 29.381 30.300 -0.255 0.000 0.870 44 R HN 0.254 nan 8.270 nan 0.000 0.463 45 G N 0.328 109.079 108.800 -0.081 0.000 2.838 45 G HA2 -0.130 3.830 3.960 0.000 0.000 0.210 45 G HA3 -0.130 3.830 3.960 0.000 0.000 0.210 45 G C -0.084 174.748 174.900 -0.113 0.000 1.153 45 G CA -0.330 44.765 45.100 -0.008 0.000 0.778 45 G HN 0.166 nan 8.290 nan 0.000 0.539 46 D N 0.408 120.748 120.400 -0.100 0.000 2.458 46 D HA 0.118 4.758 4.640 0.000 0.000 0.243 46 D C 1.238 177.422 176.300 -0.193 0.000 1.146 46 D CA 0.123 54.050 54.000 -0.121 0.000 0.877 46 D CB 0.627 41.389 40.800 -0.063 0.000 1.176 46 D HN 0.060 nan 8.370 nan 0.000 0.461 47 L N 3.233 124.300 121.223 -0.260 0.000 2.728 47 L HA 0.144 4.484 4.340 0.000 0.000 0.238 47 L C 1.791 178.518 176.870 -0.238 0.000 1.143 47 L CA -0.396 54.210 54.840 -0.389 0.000 0.937 47 L CB 0.152 41.848 42.059 -0.605 0.000 1.225 47 L HN 0.509 nan 8.230 nan 0.000 0.507 48 C N -0.106 119.125 119.300 -0.114 0.000 2.457 48 C HA -0.035 4.425 4.460 0.000 0.000 0.278 48 C C 1.517 176.503 174.990 -0.006 0.000 1.309 48 C CA 0.267 59.264 59.018 -0.034 0.000 1.735 48 C CB -0.727 26.995 27.740 -0.030 0.000 1.992 48 C HN 0.488 nan 8.230 nan 0.000 0.493 49 N N 0.706 119.395 118.700 -0.018 0.000 2.430 49 N HA 0.115 4.856 4.740 0.000 0.000 0.265 49 N C -1.796 173.734 175.510 0.033 0.000 1.100 49 N CA -1.252 51.806 53.050 0.014 0.000 0.961 49 N CB 1.441 39.941 38.487 0.022 0.000 1.075 49 N HN 0.113 nan 8.380 nan 0.000 0.478 50 P HA -0.053 nan 4.420 nan 0.000 0.216 50 P C 0.338 177.712 177.300 0.122 0.000 1.150 50 P CA 1.109 64.268 63.100 0.098 0.000 0.837 50 P CB 0.307 32.065 31.700 0.097 0.000 0.786 51 N N -0.462 118.314 118.700 0.126 0.000 2.501 51 N HA 0.032 4.773 4.740 0.000 0.000 0.195 51 N C 1.090 176.739 175.510 0.231 0.000 1.213 51 N CA 0.430 53.590 53.050 0.183 0.000 0.864 51 N CB -0.279 38.292 38.487 0.141 0.000 0.999 51 N HN 0.146 nan 8.380 nan 0.000 0.454 52 G N -0.260 108.621 108.800 0.135 0.000 2.562 52 G HA2 0.198 4.158 3.960 0.000 0.000 0.275 52 G HA3 0.198 4.158 3.960 0.000 0.000 0.275 52 G C 1.084 175.931 174.900 -0.088 0.000 1.196 52 G CA -0.544 44.602 45.100 0.077 0.000 0.908 52 G HN 0.052 nan 8.290 nan 0.000 0.524 53 V N 1.620 121.365 119.914 -0.283 0.000 2.515 53 V HA -0.008 4.112 4.120 0.000 0.000 0.250 53 V C 2.530 178.492 176.094 -0.220 0.000 1.058 53 V CA 2.874 64.789 62.300 -0.641 0.000 1.064 53 V CB -0.773 30.746 31.823 -0.507 0.000 0.675 53 V HN 0.829 nan 8.190 nan 0.000 0.461 54 G N 0.130 108.833 108.800 -0.163 0.000 2.480 54 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 54 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 54 G C -0.163 174.659 174.900 -0.129 0.000 1.200 54 G CA 1.139 46.158 45.100 -0.134 0.000 0.782 54 G HN 0.521 nan 8.290 nan 0.000 0.554 55 P HA -0.146 nan 4.420 nan 0.000 0.215 55 P C 1.340 178.666 177.300 0.042 0.000 1.157 55 P CA 1.197 64.245 63.100 -0.088 0.000 0.868 55 P CB -0.113 31.565 31.700 -0.037 0.000 0.788 56 W N 1.393 122.611 121.300 -0.136 0.000 2.335 56 W HA -0.218 4.442 4.660 0.000 0.000 0.311 56 W C 2.402 178.844 176.519 -0.128 0.000 1.213 56 W CA 1.939 59.208 57.345 -0.125 0.000 1.274 56 W CB -0.675 28.638 29.460 -0.245 0.000 1.148 56 W HN -0.238 nan 8.180 nan 0.000 0.498 57 K N 0.168 120.522 120.400 -0.076 0.000 2.002 57 K HA -0.180 4.140 4.320 0.000 0.000 0.209 57 K C 2.144 178.606 176.600 -0.230 0.000 1.048 57 K CA 2.290 58.451 56.287 -0.210 0.000 0.930 57 K CB -0.814 31.757 32.500 0.117 0.000 0.714 57 K HN 0.271 nan 8.250 nan 0.000 0.438 58 L N 0.186 121.378 121.223 -0.051 0.000 2.127 58 L HA -0.160 4.180 4.340 0.000 0.000 0.211 58 L C 2.724 179.534 176.870 -0.101 0.000 1.089 58 L CA 1.263 56.113 54.840 0.016 0.000 0.757 58 L CB -0.357 41.788 42.059 0.143 0.000 0.899 58 L HN 0.232 nan 8.230 nan 0.000 0.434 59 R N -0.763 119.627 120.500 -0.183 0.000 2.092 59 R HA -0.140 4.201 4.340 0.000 0.000 0.231 59 R C 2.456 178.507 176.300 -0.415 0.000 1.119 59 R CA 1.554 57.517 56.100 -0.228 0.000 0.970 59 R CB -0.295 29.890 30.300 -0.192 0.000 0.864 59 R HN 0.400 nan 8.270 nan 0.000 0.440 60 C N 0.411 119.269 119.300 -0.736 0.000 2.432 60 C HA -0.067 4.393 4.460 0.000 0.000 0.277 60 C C 2.557 176.982 174.990 -0.941 0.000 1.249 60 C CA 0.579 58.915 59.018 -1.137 0.000 1.725 60 C CB -0.848 25.701 27.740 -1.987 0.000 2.028 60 C HN 0.473 nan 8.230 nan 0.000 0.477 61 L N 0.932 121.810 121.223 -0.576 0.000 2.017 61 L HA -0.139 4.202 4.340 0.000 0.000 0.208 61 L C 2.906 179.775 176.870 -0.002 0.000 1.073 61 L CA 1.680 56.428 54.840 -0.153 0.000 0.745 61 L CB -0.859 41.233 42.059 0.054 0.000 0.894 61 L HN 0.331 nan 8.230 nan 0.000 0.432 62 A N -0.240 122.549 122.820 -0.050 0.000 1.865 62 A HA -0.275 4.046 4.320 0.000 0.000 0.217 62 A C 2.219 179.776 177.584 -0.045 0.000 1.191 62 A CA 1.824 53.858 52.037 -0.004 0.000 0.623 62 A CB -0.613 18.369 19.000 -0.030 0.000 0.826 62 A HN 0.511 nan 8.150 nan 0.000 0.444 63 Q N -0.932 118.789 119.800 -0.132 0.000 2.084 63 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 63 Q C 2.195 178.092 176.000 -0.173 0.000 0.978 63 Q CA 1.888 57.615 55.803 -0.126 0.000 0.844 63 Q CB -0.554 28.099 28.738 -0.143 0.000 0.898 63 Q HN 0.679 nan 8.270 nan 0.000 0.426 64 T N 0.815 115.192 114.554 -0.297 0.000 2.708 64 T HA -0.138 4.212 4.350 0.000 0.000 0.266 64 T C 1.439 175.750 174.700 -0.648 0.000 1.037 64 T CA 1.297 63.055 62.100 -0.569 0.000 1.146 64 T CB -0.363 68.066 68.868 -0.732 0.000 0.865 64 T HN 0.199 nan 8.240 nan 0.000 0.435 65 F N 1.374 121.081 119.950 -0.405 0.000 2.293 65 F HA 0.124 4.651 4.527 0.000 0.000 0.300 65 F C 2.581 178.217 175.800 -0.275 0.000 1.086 65 F CA 0.530 58.248 58.000 -0.471 0.000 1.375 65 F CB -0.406 38.223 39.000 -0.619 0.000 1.045 65 F HN 0.118 nan 8.300 nan 0.000 0.516 66 A N -0.136 122.690 122.820 0.010 0.000 2.121 66 A HA -0.158 4.162 4.320 0.000 0.000 0.218 66 A C 2.174 179.782 177.584 0.040 0.000 1.154 66 A CA 1.762 53.835 52.037 0.060 0.000 0.679 66 A CB -1.324 17.695 19.000 0.032 0.000 0.795 66 A HN 0.409 nan 8.150 nan 0.000 0.458 67 T N -3.827 110.714 114.554 -0.023 0.000 3.072 67 T HA 0.273 4.624 4.350 0.000 0.000 0.266 67 T C 1.560 176.289 174.700 0.049 0.000 1.127 67 T CA 1.165 63.275 62.100 0.017 0.000 1.107 67 T CB -0.534 68.349 68.868 0.024 0.000 0.910 67 T HN 1.632 nan 8.240 nan 0.000 0.513 68 G N 1.283 110.117 108.800 0.057 0.000 2.166 68 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 68 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 68 G C 0.558 175.513 174.900 0.092 0.000 0.986 68 G CA 0.613 45.782 45.100 0.115 0.000 0.683 68 G HN 0.626 nan 8.290 nan 0.000 0.527 69 E N -1.188 119.041 120.200 0.048 0.000 2.364 69 E HA 0.194 4.544 4.350 0.000 0.000 0.196 69 E C 0.751 177.369 176.600 0.031 0.000 0.990 69 E CA 0.263 56.727 56.400 0.108 0.000 0.886 69 E CB 0.646 30.486 29.700 0.234 0.000 0.866 69 E HN 0.333 nan 8.360 nan 0.000 0.493 70 V N 2.786 122.594 119.914 -0.177 0.000 2.299 70 V HA 0.141 4.262 4.120 0.000 0.000 0.255 70 V C -0.191 176.042 176.094 0.231 0.000 1.100 70 V CA -0.216 61.983 62.300 -0.169 0.000 0.938 70 V CB 0.149 31.613 31.823 -0.597 0.000 1.139 70 V HN 0.139 nan 8.190 nan 0.000 0.490 71 S N 2.732 118.613 115.700 0.302 0.000 2.607 71 S HA 1.027 5.497 4.470 0.000 0.000 0.273 71 S C -0.219 174.404 174.600 0.038 0.000 1.148 71 S CA -0.163 58.046 58.200 0.016 0.000 0.833 71 S CB 2.606 65.814 63.200 0.013 0.000 1.130 71 S HN 1.206 nan 8.310 nan 0.000 0.470 72 G N 0.420 109.026 108.800 -0.324 0.000 2.368 72 G HA2 0.337 4.297 3.960 0.000 0.000 0.269 72 G HA3 0.337 4.297 3.960 0.000 0.000 0.269 72 G C -0.391 174.471 174.900 -0.063 0.000 1.291 72 G CA -0.194 44.911 45.100 0.009 0.000 0.903 72 G HN 0.766 nan 8.290 nan 0.000 0.483 73 R N -0.855 119.757 120.500 0.185 0.000 2.225 73 R HA 0.314 4.655 4.340 0.000 0.000 0.194 73 R C 0.920 177.408 176.300 0.314 0.000 0.949 73 R CA 1.470 57.671 56.100 0.168 0.000 1.088 73 R CB 0.316 30.675 30.300 0.098 0.000 1.106 73 R HN 0.758 nan 8.270 nan 0.000 0.566 74 T N -1.034 113.726 114.554 0.343 0.000 2.912 74 T HA 0.604 4.954 4.350 0.000 0.000 0.288 74 T C -0.617 174.144 174.700 0.102 0.000 1.030 74 T CA -0.775 61.456 62.100 0.219 0.000 1.020 74 T CB 2.208 71.139 68.868 0.105 0.000 1.056 74 T HN 0.107 nan 8.240 nan 0.000 0.480 75 L N 1.798 122.982 121.223 -0.065 0.000 2.513 75 L HA 0.733 5.074 4.340 0.000 0.000 0.261 75 L C -1.923 174.856 176.870 -0.152 0.000 0.945 75 L CA -1.042 53.628 54.840 -0.284 0.000 0.848 75 L CB 1.657 43.310 42.059 -0.676 0.000 1.334 75 L HN 0.804 nan 8.230 nan 0.000 0.407 76 I N 2.911 123.398 120.570 -0.139 0.000 2.433 76 I HA 0.361 4.532 4.170 0.000 0.000 0.292 76 I C -1.184 174.869 176.117 -0.107 0.000 1.001 76 I CA -0.516 60.727 61.300 -0.095 0.000 1.119 76 I CB 1.941 39.904 38.000 -0.063 0.000 1.289 76 I HN 0.542 nan 8.210 nan 0.000 0.438 77 D N 6.858 127.196 120.400 -0.102 0.000 2.373 77 D HA 0.332 4.972 4.640 0.000 0.000 0.227 77 D C -0.446 175.797 176.300 -0.094 0.000 1.091 77 D CA -0.381 53.551 54.000 -0.114 0.000 0.840 77 D CB 0.839 41.557 40.800 -0.137 0.000 1.060 77 D HN 0.118 nan 8.370 nan 0.000 0.502 78 I N 3.030 123.545 120.570 -0.091 0.000 2.416 78 I HA 0.264 4.435 4.170 0.000 0.000 0.288 78 I C 1.579 177.646 176.117 -0.083 0.000 1.051 78 I CA -0.418 60.833 61.300 -0.081 0.000 1.375 78 I CB 0.217 38.167 38.000 -0.082 0.000 1.407 78 I HN 0.745 nan 8.210 nan 0.000 0.516 79 G N 4.798 113.549 108.800 -0.082 0.000 2.372 79 G HA2 -0.277 3.683 3.960 0.000 0.000 0.297 79 G HA3 -0.277 3.683 3.960 0.000 0.000 0.297 79 G C 0.950 175.807 174.900 -0.073 0.000 1.005 79 G CA 0.580 45.627 45.100 -0.088 0.000 1.173 79 G HN 0.683 nan 8.290 nan 0.000 0.511 80 S N -0.183 115.469 115.700 -0.080 0.000 2.419 80 S HA 0.219 4.689 4.470 0.000 0.000 0.235 80 S C 2.383 176.948 174.600 -0.060 0.000 1.019 80 S CA 1.342 59.487 58.200 -0.091 0.000 0.982 80 S CB -0.393 62.744 63.200 -0.105 0.000 0.789 80 S HN 2.408 nan 8.310 nan 0.000 0.490 81 G N 2.075 110.839 108.800 -0.061 0.000 2.575 81 G HA2 -0.254 3.706 3.960 0.000 0.000 0.267 81 G HA3 -0.254 3.706 3.960 0.000 0.000 0.267 81 G C -2.429 172.485 174.900 0.024 0.000 1.264 81 G CA 0.050 45.123 45.100 -0.045 0.000 0.935 81 G HN 0.327 nan 8.290 nan 0.000 0.568 82 P HA 0.230 nan 4.420 nan 0.000 0.254 82 P C 0.299 177.684 177.300 0.140 0.000 1.620 82 P CA 1.098 64.283 63.100 0.142 0.000 1.050 82 P CB -0.050 31.771 31.700 0.200 0.000 1.539 83 T N -3.028 111.525 114.554 -0.001 0.000 2.912 83 T HA 0.461 4.811 4.350 0.000 0.000 0.288 83 T C 0.799 175.095 174.700 -0.674 0.000 1.030 83 T CA -0.571 61.367 62.100 -0.269 0.000 1.020 83 T CB 1.999 70.743 68.868 -0.205 0.000 1.056 83 T HN -0.145 nan 8.240 nan 0.000 0.480 84 V N -0.226 118.870 119.914 -1.362 0.000 3.562 84 V HA 0.187 4.307 4.120 0.000 0.000 0.270 84 V C 1.958 177.437 176.094 -1.025 0.000 1.418 84 V CA 0.543 62.157 62.300 -1.143 0.000 1.033 84 V CB -1.708 29.290 31.823 -1.375 0.000 0.820 84 V HN 0.947 nan 8.190 nan 0.000 0.441 85 Y N 3.372 122.941 120.300 -1.220 0.000 2.132 85 Y HA -0.317 4.234 4.550 0.000 0.000 0.280 85 Y C 2.349 178.067 175.900 -0.303 0.000 1.193 85 Y CA 2.293 60.019 58.100 -0.624 0.000 1.157 85 Y CB -1.150 37.039 38.460 -0.453 0.000 0.966 85 Y HN 0.447 nan 8.280 nan 0.000 0.511 86 Q N 1.343 120.351 119.800 -1.321 0.000 2.561 86 Q HA -0.066 4.274 4.340 0.000 0.000 0.217 86 Q C 1.046 176.820 176.000 -0.377 0.000 0.980 86 Q CA 1.425 56.742 55.803 -0.809 0.000 0.927 86 Q CB -0.459 27.750 28.738 -0.881 0.000 0.980 86 Q HN 0.796 nan 8.270 nan 0.000 0.525 87 L N -0.562 120.449 121.223 -0.354 0.000 2.966 87 L HA 0.195 4.535 4.340 0.000 0.000 0.262 87 L C 1.864 178.617 176.870 -0.197 0.000 1.165 87 L CA -0.187 54.505 54.840 -0.246 0.000 0.978 87 L CB 0.083 42.004 42.059 -0.230 0.000 1.337 87 L HN 0.029 nan 8.230 nan 0.000 0.563 88 L N -0.145 120.983 121.223 -0.158 0.000 1.990 88 L HA -0.215 4.126 4.340 0.000 0.000 0.213 88 L C 2.437 179.252 176.870 -0.092 0.000 1.072 88 L CA 1.652 56.450 54.840 -0.070 0.000 0.755 88 L CB -0.465 41.602 42.059 0.012 0.000 0.889 88 L HN 0.246 nan 8.230 nan 0.000 0.432 89 S N -0.605 115.008 115.700 -0.144 0.000 2.436 89 S HA 0.033 4.504 4.470 0.000 0.000 0.228 89 S C 2.072 176.315 174.600 -0.596 0.000 1.014 89 S CA 0.750 58.819 58.200 -0.219 0.000 0.950 89 S CB 0.025 63.157 63.200 -0.113 0.000 0.784 89 S HN 0.456 nan 8.310 nan 0.000 0.504 90 A N 1.589 123.930 122.820 -0.799 0.000 1.855 90 A HA -0.150 4.170 4.320 0.000 0.000 0.215 90 A C 2.524 179.896 177.584 -0.353 0.000 1.191 90 A CA 1.524 52.867 52.037 -1.156 0.000 0.613 90 A CB -1.631 16.989 19.000 -0.633 0.000 0.829 90 A HN 0.794 nan 8.150 nan 0.000 0.442 91 C N 0.490 119.691 119.300 -0.166 0.000 2.397 91 C HA -0.177 4.283 4.460 0.000 0.000 0.279 91 C C 2.717 177.725 174.990 0.029 0.000 1.206 91 C CA 1.452 60.461 59.018 -0.015 0.000 1.818 91 C CB -2.043 25.691 27.740 -0.011 0.000 2.087 91 C HN 0.769 nan 8.230 nan 0.000 0.488 92 S N -1.077 114.633 115.700 0.017 0.000 2.660 92 S HA 0.039 4.509 4.470 0.000 0.000 0.223 92 S C 0.922 175.476 174.600 -0.077 0.000 0.963 92 S CA 0.939 59.137 58.200 -0.003 0.000 0.932 92 S CB -0.851 62.341 63.200 -0.013 0.000 0.775 92 S HN 0.859 nan 8.310 nan 0.000 0.531 93 H N -0.684 118.311 119.070 -0.125 0.000 2.986 93 H HA 0.478 5.034 4.556 0.000 0.000 0.267 93 H C -0.986 173.976 175.328 -0.610 0.000 1.072 93 H CA -0.382 55.501 56.048 -0.276 0.000 1.202 93 H CB 0.447 30.093 29.762 -0.193 0.000 1.535 93 H HN 0.397 nan 8.280 nan 0.000 0.522 94 F N 0.633 120.621 119.950 0.064 0.000 2.562 94 F HA 0.201 4.728 4.527 0.000 0.000 0.319 94 F C 1.009 176.816 175.800 0.013 0.000 1.154 94 F CA -0.984 57.044 58.000 0.047 0.000 0.931 94 F CB 1.757 40.789 39.000 0.054 0.000 1.198 94 F HN 0.104 nan 8.300 nan 0.000 0.444 95 E N -0.184 120.088 120.200 0.120 0.000 2.216 95 E HA -0.105 4.245 4.350 0.000 0.000 0.192 95 E C -0.284 176.366 176.600 0.083 0.000 0.988 95 E CA 0.845 57.288 56.400 0.072 0.000 0.834 95 E CB 0.221 29.940 29.700 0.031 0.000 0.772 95 E HN 0.522 nan 8.360 nan 0.000 0.479 96 D N 0.717 121.187 120.400 0.116 0.000 2.464 96 D HA 0.286 4.927 4.640 0.000 0.000 0.243 96 D C -1.163 175.185 176.300 0.080 0.000 1.104 96 D CA -0.414 53.636 54.000 0.083 0.000 0.883 96 D CB 0.634 41.477 40.800 0.070 0.000 1.050 96 D HN 0.084 nan 8.370 nan 0.000 0.524 97 I N 2.793 123.395 120.570 0.054 0.000 2.336 97 I HA 0.290 4.460 4.170 0.000 0.000 0.292 97 I C 0.008 176.124 176.117 -0.001 0.000 0.991 97 I CA -0.560 60.750 61.300 0.017 0.000 1.227 97 I CB 1.979 39.985 38.000 0.011 0.000 1.366 97 I HN 0.218 nan 8.210 nan 0.000 0.466 98 T N 7.366 121.906 114.554 -0.022 0.000 2.772 98 T HA 0.527 4.877 4.350 0.000 0.000 0.288 98 T C -0.066 174.609 174.700 -0.042 0.000 0.994 98 T CA -0.520 61.566 62.100 -0.023 0.000 0.951 98 T CB 0.899 69.754 68.868 -0.022 0.000 0.933 98 T HN 0.386 nan 8.240 nan 0.000 0.447 99 M N 2.868 122.447 119.600 -0.035 0.000 2.478 99 M HA 0.595 5.075 4.480 0.000 0.000 0.327 99 M C 0.519 176.794 176.300 -0.042 0.000 1.187 99 M CA -0.662 54.608 55.300 -0.050 0.000 1.022 99 M CB 1.902 34.475 32.600 -0.044 0.000 1.629 99 M HN 0.767 nan 8.290 nan 0.000 0.461 100 T N -1.751 112.772 114.554 -0.052 0.000 2.787 100 T HA 0.767 5.118 4.350 0.000 0.000 0.297 100 T C -1.748 172.922 174.700 -0.050 0.000 1.221 100 T CA -0.798 61.275 62.100 -0.045 0.000 1.006 100 T CB 2.537 71.379 68.868 -0.044 0.000 1.328 100 T HN 0.729 nan 8.240 nan 0.000 0.509 101 D N -1.219 119.156 120.400 -0.042 0.000 2.785 101 D HA 0.245 4.885 4.640 0.000 0.000 0.239 101 D C -0.211 176.082 176.300 -0.013 0.000 1.142 101 D CA -0.602 53.373 54.000 -0.043 0.000 0.734 101 D CB 0.938 41.702 40.800 -0.059 0.000 1.820 101 D HN 0.430 nan 8.370 nan 0.000 0.461 102 F N 2.791 122.636 119.950 -0.175 0.000 2.095 102 F HA 0.186 4.713 4.527 0.001 0.000 0.298 102 F C 0.346 176.072 175.800 -0.122 0.000 1.104 102 F CA 1.181 59.086 58.000 -0.159 0.000 1.232 102 F CB 0.107 38.967 39.000 -0.233 0.000 0.987 102 F HN 0.350 nan 8.300 nan 0.000 0.475 103 L N 1.140 122.323 121.223 -0.068 0.000 2.349 103 L HA 0.117 4.457 4.340 0.000 0.000 0.275 103 L C 1.492 178.308 176.870 -0.091 0.000 1.115 103 L CA -0.252 54.522 54.840 -0.111 0.000 0.820 103 L CB 1.145 43.186 42.059 -0.030 0.000 1.135 103 L HN 0.077 nan 8.230 nan 0.000 0.445 104 E N 2.976 123.121 120.200 -0.092 0.000 2.031 104 E HA -0.190 4.161 4.350 0.000 0.000 0.193 104 E C 1.680 178.283 176.600 0.006 0.000 0.994 104 E CA 2.078 58.449 56.400 -0.048 0.000 0.800 104 E CB -0.203 29.469 29.700 -0.046 0.000 0.752 104 E HN 0.518 nan 8.360 nan 0.000 0.447 105 V N -0.273 119.665 119.914 0.039 0.000 2.453 105 V HA -0.330 3.790 4.120 0.000 0.000 0.252 105 V C 1.938 178.090 176.094 0.097 0.000 1.068 105 V CA 2.455 64.805 62.300 0.083 0.000 1.070 105 V CB -1.106 30.794 31.823 0.128 0.000 0.664 105 V HN 0.267 nan 8.190 nan 0.000 0.461 106 N N 0.161 118.906 118.700 0.075 0.000 2.171 106 N HA -0.057 4.683 4.740 0.000 0.000 0.184 106 N C 2.106 177.652 175.510 0.059 0.000 1.021 106 N CA 1.137 54.231 53.050 0.074 0.000 0.854 106 N CB -0.140 38.351 38.487 0.007 0.000 0.994 106 N HN 0.492 nan 8.380 nan 0.000 0.426 107 R N 0.906 121.423 120.500 0.029 0.000 2.115 107 R HA -0.070 4.270 4.340 0.000 0.000 0.230 107 R C 1.921 178.255 176.300 0.058 0.000 1.111 107 R CA 0.981 57.099 56.100 0.030 0.000 0.976 107 R CB -0.100 30.202 30.300 0.002 0.000 0.870 107 R HN 0.412 nan 8.270 nan 0.000 0.445 108 Q N 0.008 119.845 119.800 0.062 0.000 2.230 108 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 108 Q C 1.732 177.798 176.000 0.111 0.000 0.963 108 Q CA 1.086 56.934 55.803 0.076 0.000 0.866 108 Q CB 0.116 28.894 28.738 0.066 0.000 0.931 108 Q HN 0.211 nan 8.270 nan 0.000 0.452 109 E N 1.039 121.317 120.200 0.130 0.000 2.158 109 E HA -0.072 4.278 4.350 0.000 0.000 0.191 109 E C 1.724 178.456 176.600 0.221 0.000 0.982 109 E CA 0.572 57.077 56.400 0.175 0.000 0.823 109 E CB -0.055 29.751 29.700 0.177 0.000 0.766 109 E HN 0.256 nan 8.360 nan 0.000 0.468 110 L N -0.326 121.006 121.223 0.181 0.000 2.056 110 L HA -0.043 4.298 4.340 0.000 0.000 0.207 110 L C 2.439 179.457 176.870 0.246 0.000 1.078 110 L CA 1.256 56.221 54.840 0.208 0.000 0.749 110 L CB -0.792 41.337 42.059 0.117 0.000 0.901 110 L HN 0.351 nan 8.230 nan 0.000 0.433 111 G N -0.364 108.535 108.800 0.165 0.000 2.446 111 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 111 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 111 G C 1.713 176.702 174.900 0.149 0.000 1.168 111 G CA 0.497 45.676 45.100 0.133 0.000 0.771 111 G HN 0.253 nan 8.290 nan 0.000 0.551 112 R N -1.219 119.385 120.500 0.173 0.000 2.117 112 R HA -0.159 4.181 4.340 0.000 0.000 0.243 112 R C 2.270 178.696 176.300 0.211 0.000 1.143 112 R CA 1.579 57.780 56.100 0.169 0.000 0.968 112 R CB -0.361 30.050 30.300 0.184 0.000 0.863 112 R HN 0.592 nan 8.270 nan 0.000 0.444 113 W N 0.771 122.157 121.300 0.143 0.000 2.476 113 W HA 0.009 4.670 4.660 0.001 0.000 0.281 113 W C 1.493 178.086 176.519 0.124 0.000 1.230 113 W CA 0.718 58.168 57.345 0.175 0.000 1.287 113 W CB -0.054 29.571 29.460 0.275 0.000 1.108 113 W HN -0.059 nan 8.180 nan 0.000 0.567 114 L N 0.362 121.686 121.223 0.170 0.000 2.093 114 L HA -0.183 4.158 4.340 0.000 0.000 0.208 114 L C 2.247 179.029 176.870 -0.145 0.000 1.085 114 L CA 0.951 55.773 54.840 -0.030 0.000 0.755 114 L CB -0.708 41.424 42.059 0.122 0.000 0.904 114 L HN -0.051 nan 8.230 nan 0.000 0.435 115 Q N -0.049 119.712 119.800 -0.066 0.000 2.360 115 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 115 Q C 0.232 176.175 176.000 -0.094 0.000 0.915 115 Q CA 0.129 55.893 55.803 -0.065 0.000 0.943 115 Q CB 0.353 29.083 28.738 -0.012 0.000 1.064 115 Q HN 0.446 nan 8.270 nan 0.000 0.511 116 E N 0.218 120.326 120.200 -0.153 0.000 2.971 116 E HA -0.213 4.137 4.350 0.000 0.000 0.278 116 E C -0.597 175.978 176.600 -0.041 0.000 1.009 116 E CA 0.489 56.805 56.400 -0.141 0.000 0.862 116 E CB -1.190 28.423 29.700 -0.146 0.000 1.436 116 E HN 0.512 nan 8.360 nan 0.000 0.434 117 E N 0.607 120.805 120.200 -0.003 0.000 2.435 117 E HA 0.106 4.456 4.350 0.000 0.000 0.256 117 E C -2.229 174.397 176.600 0.044 0.000 1.245 117 E CA -1.151 55.263 56.400 0.024 0.000 0.989 117 E CB 0.260 29.985 29.700 0.041 0.000 0.983 117 E HN -0.037 nan 8.360 nan 0.000 0.480 118 P HA 0.101 nan 4.420 nan 0.000 0.275 118 P C 0.029 177.372 177.300 0.072 0.000 1.228 118 P CA 0.427 63.558 63.100 0.051 0.000 0.786 118 P CB 0.721 32.444 31.700 0.039 0.000 0.927 119 G N 0.897 109.743 108.800 0.075 0.000 2.143 119 G HA2 -0.132 3.828 3.960 0.000 0.000 0.248 119 G HA3 -0.132 3.828 3.960 0.000 0.000 0.248 119 G C 0.461 175.444 174.900 0.139 0.000 0.991 119 G CA 0.006 45.161 45.100 0.092 0.000 0.689 119 G HN 0.829 nan 8.290 nan 0.000 0.522 120 A N -0.586 122.334 122.820 0.167 0.000 2.346 120 A HA 0.680 5.001 4.320 0.000 0.000 0.252 120 A C 0.208 177.965 177.584 0.288 0.000 1.089 120 A CA -0.136 52.067 52.037 0.277 0.000 0.797 120 A CB 0.438 19.636 19.000 0.329 0.000 1.047 120 A HN 1.269 nan 8.150 nan 0.000 0.494 121 F N 1.050 121.113 119.950 0.188 0.000 2.418 121 F HA 0.309 4.836 4.527 0.000 0.000 0.341 121 F C 0.595 176.369 175.800 -0.043 0.000 1.120 121 F CA -0.405 57.563 58.000 -0.053 0.000 1.232 121 F CB 0.605 39.443 39.000 -0.268 0.000 1.175 121 F HN 0.580 nan 8.300 nan 0.000 0.569 122 N N 4.991 123.089 118.700 -1.004 0.000 2.500 122 N HA 0.072 4.812 4.740 0.000 0.000 0.236 122 N C -0.657 174.425 175.510 -0.713 0.000 1.022 122 N CA -0.328 52.373 53.050 -0.582 0.000 0.935 122 N CB -0.032 38.184 38.487 -0.452 0.000 1.147 122 N HN 0.655 nan 8.380 nan 0.000 0.512 123 W N 1.915 123.163 121.300 -0.088 0.000 3.316 123 W HA 0.105 4.765 4.660 0.000 0.000 0.327 123 W C 2.067 178.631 176.519 0.075 0.000 1.232 123 W CA -0.220 57.112 57.345 -0.021 0.000 1.805 123 W CB -0.015 29.324 29.460 -0.201 0.000 1.090 123 W HN 0.578 nan 8.180 nan 0.000 0.654 124 S N 0.653 116.416 115.700 0.106 0.000 2.368 124 S HA -0.345 4.125 4.470 0.000 0.000 0.226 124 S C 1.895 176.322 174.600 -0.288 0.000 1.044 124 S CA 1.541 59.569 58.200 -0.287 0.000 1.062 124 S CB -0.633 62.149 63.200 -0.698 0.000 0.931 124 S HN 0.118 nan 8.310 nan 0.000 0.440 125 M N 0.359 119.867 119.600 -0.154 0.000 2.144 125 M HA -0.085 4.395 4.480 0.000 0.000 0.260 125 M C 2.123 178.408 176.300 -0.025 0.000 1.067 125 M CA 1.531 56.752 55.300 -0.132 0.000 1.095 125 M CB -1.596 30.919 32.600 -0.141 0.000 1.365 125 M HN 0.396 nan 8.290 nan 0.000 0.406 126 Y N 0.417 120.768 120.300 0.085 0.000 2.220 126 Y HA -0.091 4.459 4.550 0.001 0.000 0.291 126 Y C 2.790 178.790 175.900 0.168 0.000 1.129 126 Y CA 1.495 59.702 58.100 0.178 0.000 1.161 126 Y CB -0.835 37.823 38.460 0.330 0.000 0.997 126 Y HN 0.247 nan 8.280 nan 0.000 0.522 127 S N 0.059 115.951 115.700 0.320 0.000 2.356 127 S HA -0.263 4.208 4.470 0.000 0.000 0.223 127 S C 1.878 176.626 174.600 0.246 0.000 1.032 127 S CA 1.594 59.971 58.200 0.294 0.000 1.005 127 S CB -0.525 62.922 63.200 0.411 0.000 0.867 127 S HN 0.524 nan 8.310 nan 0.000 0.449 128 Q N 0.310 120.188 119.800 0.131 0.000 2.045 128 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 128 Q C 2.150 178.215 176.000 0.108 0.000 0.991 128 Q CA 1.950 57.814 55.803 0.103 0.000 0.851 128 Q CB -0.390 28.283 28.738 -0.108 0.000 0.911 128 Q HN 0.647 nan 8.270 nan 0.000 0.418 129 H N 0.152 119.228 119.070 0.011 0.000 2.387 129 H HA -0.044 4.512 4.556 0.000 0.000 0.299 129 H C 1.931 177.279 175.328 0.034 0.000 1.090 129 H CA 1.550 57.597 56.048 -0.001 0.000 1.332 129 H CB -0.044 29.683 29.762 -0.059 0.000 1.386 129 H HN 0.318 nan 8.280 nan 0.000 0.516 130 A N -0.585 122.332 122.820 0.161 0.000 1.933 130 A HA -0.165 4.156 4.320 0.000 0.000 0.218 130 A C 2.626 180.240 177.584 0.051 0.000 1.175 130 A CA 1.395 53.499 52.037 0.110 0.000 0.628 130 A CB -1.101 17.984 19.000 0.141 0.000 0.814 130 A HN 0.627 nan 8.150 nan 0.000 0.444 131 C N -1.493 117.853 119.300 0.077 0.000 2.446 131 C HA -0.010 4.450 4.460 0.000 0.000 0.277 131 C C 2.500 177.494 174.990 0.007 0.000 1.275 131 C CA 0.993 60.052 59.018 0.067 0.000 1.727 131 C CB -1.323 26.496 27.740 0.131 0.000 2.010 131 C HN 0.655 nan 8.230 nan 0.000 0.486 132 L N 1.034 122.228 121.223 -0.047 0.000 1.994 132 L HA -0.097 4.243 4.340 0.000 0.000 0.208 132 L C 2.249 179.034 176.870 -0.141 0.000 1.071 132 L CA 1.913 56.682 54.840 -0.119 0.000 0.745 132 L CB -0.708 41.201 42.059 -0.249 0.000 0.892 132 L HN 0.310 nan 8.230 nan 0.000 0.431 133 I N -0.636 119.818 120.570 -0.195 0.000 2.127 133 I HA -0.343 3.827 4.170 0.000 0.000 0.241 133 I C 2.413 178.497 176.117 -0.056 0.000 1.075 133 I CA 1.748 62.971 61.300 -0.128 0.000 1.334 133 I CB -0.517 37.427 38.000 -0.093 0.000 1.040 133 I HN 0.348 nan 8.210 nan 0.000 0.405 134 E N 0.659 120.842 120.200 -0.028 0.000 2.118 134 E HA -0.166 4.184 4.350 0.000 0.000 0.195 134 E C 1.392 177.990 176.600 -0.002 0.000 0.992 134 E CA 0.854 57.253 56.400 -0.002 0.000 0.804 134 E CB -0.275 29.435 29.700 0.017 0.000 0.741 134 E HN 0.658 nan 8.360 nan 0.000 0.458 135 G N 1.478 110.272 108.800 -0.009 0.000 2.295 135 G HA2 -0.326 3.634 3.960 0.000 0.000 0.287 135 G HA3 -0.326 3.634 3.960 0.000 0.000 0.287 135 G C 0.229 175.131 174.900 0.003 0.000 1.055 135 G CA 0.757 45.853 45.100 -0.006 0.000 0.922 135 G HN 0.239 nan 8.290 nan 0.000 0.503 136 K N -0.221 120.184 120.400 0.009 0.000 2.576 136 K HA 0.433 4.754 4.320 0.000 0.000 0.209 136 K C 1.746 178.351 176.600 0.007 0.000 1.049 136 K CA 0.024 56.316 56.287 0.008 0.000 1.140 136 K CB 0.483 32.989 32.500 0.009 0.000 0.871 136 K HN 1.174 nan 8.250 nan 0.000 0.479 137 G N 2.257 111.063 108.800 0.009 0.000 2.212 137 G HA2 -0.355 3.606 3.960 0.000 0.000 0.267 137 G HA3 -0.355 3.606 3.960 0.000 0.000 0.267 137 G C -0.105 174.803 174.900 0.014 0.000 1.002 137 G CA 0.606 45.713 45.100 0.011 0.000 0.729 137 G HN 0.538 nan 8.290 nan 0.000 0.517 138 E N 0.183 120.396 120.200 0.021 0.000 2.313 138 E HA 0.416 4.766 4.350 0.000 0.000 0.276 138 E C 1.352 177.978 176.600 0.043 0.000 1.031 138 E CA -0.423 55.991 56.400 0.023 0.000 0.857 138 E CB 0.378 30.095 29.700 0.028 0.000 1.040 138 E HN 0.639 nan 8.360 nan 0.000 0.408 139 C N 5.204 124.509 119.300 0.009 0.000 2.604 139 C HA 0.294 4.754 4.460 0.000 0.000 0.396 139 C C 1.796 176.805 174.990 0.030 0.000 1.282 139 C CA -0.737 58.276 59.018 -0.009 0.000 2.292 139 C CB -0.337 27.327 27.740 -0.126 0.000 2.633 139 C HN 1.064 nan 8.230 nan 0.000 0.620 140 W N 1.383 122.714 121.300 0.052 0.000 2.465 140 W HA -0.018 4.642 4.660 0.000 0.000 0.268 140 W C 1.321 177.892 176.519 0.087 0.000 1.242 140 W CA 1.004 58.396 57.345 0.080 0.000 1.248 140 W CB -1.031 28.490 29.460 0.102 0.000 1.118 140 W HN 0.766 nan 8.180 nan 0.000 0.587 141 Q N 1.294 120.742 119.800 -0.587 0.000 2.119 141 Q HA -0.135 4.206 4.340 0.000 0.000 0.201 141 Q C 1.664 177.565 176.000 -0.165 0.000 0.972 141 Q CA 2.104 57.595 55.803 -0.520 0.000 0.847 141 Q CB -0.505 27.805 28.738 -0.713 0.000 0.903 141 Q HN 0.117 nan 8.270 nan 0.000 0.433 142 D N -0.084 120.243 120.400 -0.122 0.000 2.183 142 D HA -0.122 4.518 4.640 0.000 0.000 0.203 142 D C 1.612 177.921 176.300 0.016 0.000 0.969 142 D CA 0.887 54.856 54.000 -0.052 0.000 0.842 142 D CB 0.000 40.771 40.800 -0.048 0.000 0.957 142 D HN 0.053 nan 8.370 nan 0.000 0.484 143 K N 1.379 121.823 120.400 0.074 0.000 2.025 143 K HA -0.092 4.228 4.320 0.000 0.000 0.207 143 K C 1.722 178.420 176.600 0.164 0.000 1.049 143 K CA 1.263 57.624 56.287 0.124 0.000 0.933 143 K CB -0.076 32.534 32.500 0.183 0.000 0.714 143 K HN 0.069 nan 8.250 nan 0.000 0.438 144 E N -0.016 120.326 120.200 0.237 0.000 2.106 144 E HA -0.170 4.181 4.350 0.000 0.000 0.192 144 E C 2.201 178.880 176.600 0.132 0.000 0.984 144 E CA 0.763 57.347 56.400 0.306 0.000 0.806 144 E CB -0.145 29.803 29.700 0.412 0.000 0.750 144 E HN 0.271 nan 8.360 nan 0.000 0.458 145 R N 1.301 121.830 120.500 0.047 0.000 2.081 145 R HA -0.213 4.128 4.340 0.000 0.000 0.235 145 R C 2.355 178.658 176.300 0.006 0.000 1.131 145 R CA 1.782 57.874 56.100 -0.014 0.000 0.960 145 R CB -0.082 30.194 30.300 -0.039 0.000 0.856 145 R HN 0.183 nan 8.270 nan 0.000 0.436 146 Q N 0.226 120.043 119.800 0.028 0.000 2.079 146 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 146 Q C 2.137 178.164 176.000 0.046 0.000 0.974 146 Q CA 1.262 57.080 55.803 0.026 0.000 0.840 146 Q CB -0.067 28.683 28.738 0.021 0.000 0.898 146 Q HN 0.304 nan 8.270 nan 0.000 0.430 147 L N 1.068 122.343 121.223 0.087 0.000 1.976 147 L HA -0.179 4.161 4.340 0.000 0.000 0.209 147 L C 2.307 179.244 176.870 0.113 0.000 1.071 147 L CA 1.861 56.769 54.840 0.113 0.000 0.746 147 L CB -0.582 41.597 42.059 0.199 0.000 0.890 147 L HN 0.135 nan 8.230 nan 0.000 0.432 148 R N -0.421 120.145 120.500 0.109 0.000 2.119 148 R HA -0.227 4.113 4.340 0.000 0.000 0.246 148 R C 2.185 178.493 176.300 0.014 0.000 1.146 148 R CA 1.572 57.689 56.100 0.029 0.000 0.962 148 R CB -0.872 29.356 30.300 -0.120 0.000 0.863 148 R HN 0.597 nan 8.270 nan 0.000 0.442 149 A N 1.313 124.137 122.820 0.007 0.000 1.877 149 A HA -0.170 4.150 4.320 0.000 0.000 0.216 149 A C 2.100 179.693 177.584 0.016 0.000 1.186 149 A CA 1.295 53.334 52.037 0.002 0.000 0.620 149 A CB -0.379 18.619 19.000 -0.003 0.000 0.822 149 A HN 0.251 nan 8.150 nan 0.000 0.443 150 R N -0.747 119.770 120.500 0.028 0.000 2.189 150 R HA 0.060 4.401 4.340 0.000 0.000 0.218 150 R C -0.047 176.276 176.300 0.038 0.000 1.074 150 R CA 0.299 56.420 56.100 0.035 0.000 0.991 150 R CB -0.362 29.966 30.300 0.045 0.000 0.883 150 R HN 0.310 nan 8.270 nan 0.000 0.457 151 V N 2.990 122.929 119.914 0.041 0.000 2.446 151 V HA -0.029 4.092 4.120 0.000 0.000 0.276 151 V C 0.925 177.036 176.094 0.029 0.000 1.030 151 V CA 0.501 62.823 62.300 0.037 0.000 1.033 151 V CB 1.133 32.992 31.823 0.059 0.000 0.993 151 V HN 0.161 nan 8.190 nan 0.000 0.477 152 K N 4.985 125.398 120.400 0.022 0.000 2.141 152 K HA 0.166 4.486 4.320 0.000 0.000 0.202 152 K C 0.813 177.422 176.600 0.014 0.000 1.045 152 K CA 0.889 57.186 56.287 0.017 0.000 0.971 152 K CB 0.165 32.675 32.500 0.016 0.000 0.795 152 K HN 0.742 nan 8.250 nan 0.000 0.459 153 R N -0.309 120.198 120.500 0.011 0.000 2.808 153 R HA 0.554 4.895 4.340 0.000 0.000 0.272 153 R C -1.061 175.241 176.300 0.005 0.000 0.995 153 R CA -0.723 55.382 56.100 0.007 0.000 0.917 153 R CB 1.537 31.838 30.300 0.002 0.000 1.217 153 R HN -0.254 nan 8.270 nan 0.000 0.471 154 V N 3.682 123.599 119.914 0.005 0.000 2.289 154 V HA 0.314 4.435 4.120 0.000 0.000 0.272 154 V C -0.200 175.889 176.094 -0.009 0.000 1.026 154 V CA -0.594 61.707 62.300 0.001 0.000 0.807 154 V CB 0.887 32.720 31.823 0.016 0.000 1.044 154 V HN 0.528 nan 8.190 nan 0.000 0.443 155 L N 6.639 127.852 121.223 -0.017 0.000 2.344 155 L HA 0.637 4.977 4.340 0.000 0.000 0.272 155 L C -2.148 174.703 176.870 -0.032 0.000 1.035 155 L CA -1.963 52.863 54.840 -0.023 0.000 0.807 155 L CB 1.961 44.007 42.059 -0.021 0.000 1.237 155 L HN 0.319 nan 8.230 nan 0.000 0.442 156 P HA 0.386 nan 4.420 nan 0.000 0.277 156 P C -0.959 176.322 177.300 -0.032 0.000 1.240 156 P CA -0.208 62.857 63.100 -0.058 0.000 0.798 156 P CB 2.410 34.059 31.700 -0.086 0.000 0.979 157 I N 0.148 120.715 120.570 -0.005 0.000 2.984 157 I HA 0.405 4.575 4.170 0.000 0.000 0.303 157 I C -2.045 174.144 176.117 0.120 0.000 1.381 157 I CA -0.627 60.688 61.300 0.026 0.000 0.988 157 I CB 2.737 40.733 38.000 -0.006 0.000 1.307 157 I HN 0.211 nan 8.210 nan 0.000 0.460 158 D N 4.555 125.005 120.400 0.083 0.000 2.375 158 D HA 0.184 4.824 4.640 0.000 0.000 0.241 158 D C 0.592 176.871 176.300 -0.035 0.000 1.361 158 D CA -0.300 53.749 54.000 0.082 0.000 0.995 158 D CB 1.910 42.833 40.800 0.204 0.000 1.312 158 D HN 0.395 nan 8.370 nan 0.000 0.576 159 V N 2.221 122.034 119.914 -0.169 0.000 3.026 159 V HA -0.138 3.982 4.120 0.000 0.000 0.265 159 V C 1.591 177.711 176.094 0.043 0.000 1.121 159 V CA 1.167 63.395 62.300 -0.120 0.000 1.142 159 V CB -0.818 30.871 31.823 -0.225 0.000 0.730 159 V HN 0.512 nan 8.190 nan 0.000 0.503 160 H N -0.184 118.949 119.070 0.104 0.000 2.470 160 H HA 0.178 4.734 4.556 0.000 0.000 0.289 160 H C 0.960 176.366 175.328 0.130 0.000 1.033 160 H CA 0.764 56.911 56.048 0.166 0.000 1.331 160 H CB 0.014 29.805 29.762 0.047 0.000 1.414 160 H HN 0.509 nan 8.280 nan 0.000 0.545 161 Q N 1.095 120.952 119.800 0.095 0.000 2.286 161 Q HA 0.103 4.443 4.340 0.000 0.000 0.257 161 Q C -1.667 174.097 176.000 -0.393 0.000 0.941 161 Q CA -2.009 53.740 55.803 -0.091 0.000 0.912 161 Q CB 0.860 29.583 28.738 -0.025 0.000 1.192 161 Q HN 0.116 nan 8.270 nan 0.000 0.410 162 P HA -0.157 nan 4.420 nan 0.000 0.222 162 P C -0.174 176.952 177.300 -0.289 0.000 1.142 162 P CA 1.420 64.142 63.100 -0.630 0.000 0.788 162 P CB 0.393 31.903 31.700 -0.317 0.000 0.767 163 Q N -1.879 117.813 119.800 -0.180 0.000 3.122 163 Q HA 0.174 4.515 4.340 0.000 0.000 0.282 163 Q C -1.932 174.030 176.000 -0.064 0.000 0.947 163 Q CA -1.792 53.957 55.803 -0.090 0.000 0.812 163 Q CB 1.023 29.724 28.738 -0.063 0.000 1.333 163 Q HN 0.063 nan 8.270 nan 0.000 0.430 164 P HA -0.282 nan 4.420 nan 0.000 0.222 164 P C 0.744 178.035 177.300 -0.014 0.000 1.157 164 P CA 1.645 64.731 63.100 -0.023 0.000 0.905 164 P CB 0.298 31.991 31.700 -0.012 0.000 0.792 165 L N -3.848 117.364 121.223 -0.018 0.000 2.375 165 L HA 0.262 4.602 4.340 0.000 0.000 0.215 165 L C 1.341 178.202 176.870 -0.016 0.000 1.108 165 L CA 0.464 55.294 54.840 -0.016 0.000 0.830 165 L CB -0.600 41.449 42.059 -0.017 0.000 0.959 165 L HN 0.169 nan 8.230 nan 0.000 0.457 166 G N -1.281 107.508 108.800 -0.019 0.000 2.373 166 G HA2 -0.006 3.954 3.960 0.000 0.000 0.634 166 G HA3 -0.006 3.954 3.960 0.000 0.000 0.634 166 G C 0.219 175.108 174.900 -0.019 0.000 1.267 166 G CA -0.258 44.831 45.100 -0.018 0.000 1.008 166 G HN 0.027 nan 8.290 nan 0.000 0.497 167 A N -0.446 122.365 122.820 -0.016 0.000 1.821 167 A HA 0.519 4.839 4.320 0.000 0.000 0.215 167 A C 1.989 179.566 177.584 -0.012 0.000 1.214 167 A CA 2.527 54.555 52.037 -0.015 0.000 0.608 167 A CB -0.837 18.155 19.000 -0.012 0.000 0.862 167 A HN 2.379 nan 8.150 nan 0.000 0.448 168 G N 0.812 109.605 108.800 -0.011 0.000 3.288 168 G HA2 0.454 4.414 3.960 0.000 0.000 0.337 168 G HA3 0.454 4.414 3.960 0.000 0.000 0.337 168 G C -0.026 174.869 174.900 -0.009 0.000 1.142 168 G CA 0.470 45.565 45.100 -0.009 0.000 1.304 168 G HN 0.691 nan 8.290 nan 0.000 0.475 169 S N 2.254 117.949 115.700 -0.009 0.000 2.537 169 S HA 0.416 4.886 4.470 0.000 0.000 0.275 169 S C -1.338 173.258 174.600 -0.007 0.000 1.272 169 S CA -1.130 57.065 58.200 -0.009 0.000 1.050 169 S CB 2.185 65.379 63.200 -0.011 0.000 0.961 169 S HN 0.142 nan 8.310 nan 0.000 0.496 170 P HA 0.075 nan 4.420 nan 0.000 0.221 170 P C 0.247 177.547 177.300 -0.001 0.000 1.145 170 P CA 0.970 64.068 63.100 -0.003 0.000 0.795 170 P CB -0.150 31.547 31.700 -0.004 0.000 0.775 171 A N 0.950 123.768 122.820 -0.003 0.000 2.454 171 A HA 0.306 4.627 4.320 0.000 0.000 0.260 171 A C -2.163 175.422 177.584 0.002 0.000 1.106 171 A CA -1.071 50.965 52.037 -0.001 0.000 0.780 171 A CB -0.756 18.240 19.000 -0.007 0.000 1.044 171 A HN 0.047 nan 8.150 nan 0.000 0.498 172 P HA 0.280 nan 4.420 nan 0.000 0.265 172 P C -0.861 176.447 177.300 0.014 0.000 1.222 172 P CA 0.503 63.611 63.100 0.014 0.000 0.767 172 P CB 0.315 32.029 31.700 0.024 0.000 0.801 173 L N 5.656 126.885 121.223 0.010 0.000 2.354 173 L HA 0.608 4.949 4.340 0.000 0.000 0.269 173 L C -1.658 175.219 176.870 0.011 0.000 1.005 173 L CA -1.971 52.873 54.840 0.008 0.000 0.819 173 L CB 1.721 43.780 42.059 0.001 0.000 1.311 173 L HN 0.291 nan 8.230 nan 0.000 0.423 174 P HA 0.418 nan 4.420 nan 0.000 0.281 174 P C -0.904 176.411 177.300 0.024 0.000 1.249 174 P CA -0.483 62.624 63.100 0.012 0.000 0.810 174 P CB 1.496 33.200 31.700 0.006 0.000 1.008 175 A N 1.235 124.067 122.820 0.021 0.000 2.346 175 A HA 0.135 4.456 4.320 0.000 0.000 0.252 175 A C 0.973 178.593 177.584 0.059 0.000 1.089 175 A CA -0.238 51.817 52.037 0.031 0.000 0.797 175 A CB -0.097 18.902 19.000 -0.002 0.000 1.047 175 A HN 0.611 nan 8.150 nan 0.000 0.494 176 D N -0.313 120.151 120.400 0.107 0.000 2.333 176 D HA 0.348 4.988 4.640 0.000 0.000 0.208 176 D C 0.442 176.846 176.300 0.174 0.000 0.984 176 D CA 1.616 55.728 54.000 0.187 0.000 0.873 176 D CB 0.392 41.407 40.800 0.358 0.000 0.935 176 D HN 0.728 nan 8.370 nan 0.000 0.521 177 A N 0.003 122.843 122.820 0.032 0.000 2.597 177 A HA 0.602 4.922 4.320 0.000 0.000 0.292 177 A C -1.766 175.753 177.584 -0.107 0.000 1.057 177 A CA -0.617 51.409 52.037 -0.018 0.000 0.674 177 A CB 0.849 19.805 19.000 -0.073 0.000 1.278 177 A HN 0.032 nan 8.150 nan 0.000 0.416 178 L N 0.543 121.733 121.223 -0.055 0.000 2.370 178 L HA 0.821 5.161 4.340 0.000 0.000 0.266 178 L C -1.065 175.747 176.870 -0.096 0.000 1.002 178 L CA -1.155 53.641 54.840 -0.074 0.000 0.818 178 L CB 2.270 44.316 42.059 -0.022 0.000 1.325 178 L HN 0.511 nan 8.230 nan 0.000 0.418 179 V N 0.981 120.828 119.914 -0.110 0.000 2.623 179 V HA 0.562 4.682 4.120 0.000 0.000 0.304 179 V C -0.705 175.318 176.094 -0.119 0.000 1.054 179 V CA -0.436 61.795 62.300 -0.114 0.000 0.882 179 V CB 1.962 33.720 31.823 -0.108 0.000 1.002 179 V HN 0.746 nan 8.190 nan 0.000 0.424 180 S N 3.197 118.822 115.700 -0.124 0.000 2.614 180 S HA 0.837 5.307 4.470 0.000 0.000 0.275 180 S C -0.807 173.717 174.600 -0.128 0.000 1.161 180 S CA 0.088 58.221 58.200 -0.112 0.000 0.969 180 S CB 1.466 64.605 63.200 -0.101 0.000 1.059 180 S HN 1.346 nan 8.310 nan 0.000 0.482 181 A N 3.316 126.085 122.820 -0.085 0.000 2.319 181 A HA 0.780 5.100 4.320 0.000 0.000 0.310 181 A C -0.153 177.502 177.584 0.118 0.000 1.152 181 A CA -0.593 51.381 52.037 -0.105 0.000 0.783 181 A CB -0.303 18.725 19.000 0.046 0.000 1.184 181 A HN 1.444 nan 8.150 nan 0.000 0.474 182 F N 0.340 120.308 119.950 0.031 0.000 3.093 182 F HA -0.300 4.227 4.527 0.000 0.000 0.287 182 F C 1.446 177.289 175.800 0.072 0.000 0.882 182 F CA 0.801 58.839 58.000 0.063 0.000 1.063 182 F CB -1.818 37.242 39.000 0.100 0.000 1.097 182 F HN 0.690 nan 8.300 nan 0.000 0.604 183 C N -0.173 119.220 119.300 0.155 0.000 2.992 183 C HA 0.182 4.642 4.460 0.000 0.000 0.277 183 C C 2.625 177.658 174.990 0.072 0.000 1.564 183 C CA 0.829 59.891 59.018 0.073 0.000 1.722 183 C CB -1.086 26.638 27.740 -0.025 0.000 1.895 183 C HN 0.488 nan 8.230 nan 0.000 0.701 184 L N 2.314 123.549 121.223 0.020 0.000 1.980 184 L HA -0.233 4.107 4.340 0.000 0.000 0.232 184 L C 2.816 179.833 176.870 0.245 0.000 1.092 184 L CA 2.739 57.571 54.840 -0.013 0.000 0.808 184 L CB -1.416 40.467 42.059 -0.293 0.000 0.908 184 L HN 0.615 nan 8.230 nan 0.000 0.442 185 E N 1.043 121.553 120.200 0.518 0.000 2.267 185 E HA -0.217 4.133 4.350 0.000 0.000 0.197 185 E C 1.725 178.543 176.600 0.363 0.000 0.998 185 E CA 1.575 58.287 56.400 0.521 0.000 0.830 185 E CB -0.207 29.747 29.700 0.424 0.000 0.751 185 E HN 0.523 nan 8.360 nan 0.000 0.491 186 A N 1.109 124.136 122.820 0.346 0.000 2.275 186 A HA 0.204 4.524 4.320 0.000 0.000 0.212 186 A C 1.831 179.660 177.584 0.407 0.000 1.201 186 A CA 0.588 52.882 52.037 0.428 0.000 0.843 186 A CB 0.094 19.382 19.000 0.479 0.000 0.873 186 A HN 0.294 nan 8.150 nan 0.000 0.492 187 V N -4.476 115.585 119.914 0.245 0.000 3.330 187 V HA 0.385 4.505 4.120 0.000 0.000 0.309 187 V C 0.009 176.251 176.094 0.247 0.000 1.481 187 V CA 0.030 62.426 62.300 0.160 0.000 1.068 187 V CB -0.113 31.620 31.823 -0.150 0.000 0.935 187 V HN 0.110 nan 8.190 nan 0.000 0.453 188 S N 3.304 119.160 115.700 0.261 0.000 2.454 188 S HA 0.578 5.048 4.470 0.000 0.000 0.306 188 S C -1.715 173.006 174.600 0.201 0.000 1.100 188 S CA -0.705 57.648 58.200 0.255 0.000 1.087 188 S CB 2.186 65.562 63.200 0.294 0.000 1.019 188 S HN 0.374 nan 8.310 nan 0.000 0.480 189 P HA 0.022 nan 4.420 nan 0.000 0.225 189 P C -0.331 177.026 177.300 0.095 0.000 1.156 189 P CA 0.903 64.067 63.100 0.107 0.000 0.787 189 P CB -0.074 31.666 31.700 0.066 0.000 0.802 190 D N -3.082 117.378 120.400 0.100 0.000 2.677 190 D HA 0.129 4.769 4.640 0.000 0.000 0.298 190 D C 0.919 177.276 176.300 0.095 0.000 1.250 190 D CA -0.878 53.169 54.000 0.077 0.000 0.888 190 D CB 0.146 40.978 40.800 0.053 0.000 1.397 190 D HN -0.310 nan 8.370 nan 0.000 0.461 191 L N -0.236 121.019 121.223 0.053 0.000 2.127 191 L HA -0.157 4.184 4.340 0.000 0.000 0.211 191 L C 2.211 179.154 176.870 0.122 0.000 1.089 191 L CA 1.995 56.867 54.840 0.052 0.000 0.757 191 L CB -0.516 41.540 42.059 -0.006 0.000 0.899 191 L HN 0.716 nan 8.230 nan 0.000 0.434 192 A N -1.104 121.768 122.820 0.087 0.000 1.897 192 A HA -0.150 4.170 4.320 0.000 0.000 0.215 192 A C 2.409 180.041 177.584 0.080 0.000 1.181 192 A CA 1.688 53.769 52.037 0.074 0.000 0.620 192 A CB -0.412 18.615 19.000 0.044 0.000 0.821 192 A HN 0.444 nan 8.150 nan 0.000 0.443 193 S N -0.721 115.037 115.700 0.096 0.000 2.356 193 S HA -0.150 4.320 4.470 0.000 0.000 0.223 193 S C 1.675 176.338 174.600 0.105 0.000 1.032 193 S CA 1.414 59.669 58.200 0.091 0.000 1.005 193 S CB -0.610 62.659 63.200 0.114 0.000 0.867 193 S HN 0.609 nan 8.310 nan 0.000 0.449 194 F N 2.610 122.572 119.950 0.019 0.000 2.091 194 F HA -0.266 4.261 4.527 0.001 0.000 0.299 194 F C 2.623 178.407 175.800 -0.025 0.000 1.103 194 F CA 2.087 60.093 58.000 0.010 0.000 1.228 194 F CB -0.555 38.457 39.000 0.020 0.000 0.984 194 F HN 0.126 nan 8.300 nan 0.000 0.477 195 Q N 0.726 120.637 119.800 0.186 0.000 2.061 195 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 195 Q C 2.305 178.246 176.000 -0.098 0.000 0.984 195 Q CA 1.994 57.835 55.803 0.064 0.000 0.846 195 Q CB -0.325 28.469 28.738 0.093 0.000 0.902 195 Q HN 0.416 nan 8.270 nan 0.000 0.421 196 R N -0.545 119.873 120.500 -0.137 0.000 2.062 196 R HA -0.023 4.317 4.340 0.000 0.000 0.231 196 R C 2.321 178.246 176.300 -0.625 0.000 1.136 196 R CA 1.124 57.029 56.100 -0.326 0.000 0.948 196 R CB -0.648 29.488 30.300 -0.273 0.000 0.845 196 R HN 0.361 nan 8.270 nan 0.000 0.430 197 A N 1.381 123.931 122.820 -0.450 0.000 1.948 197 A HA -0.198 4.122 4.320 0.000 0.000 0.220 197 A C 2.082 179.487 177.584 -0.298 0.000 1.177 197 A CA 1.326 53.142 52.037 -0.368 0.000 0.636 197 A CB -0.470 18.387 19.000 -0.240 0.000 0.815 197 A HN 0.259 nan 8.150 nan 0.000 0.449 198 L N -0.175 120.853 121.223 -0.325 0.000 2.109 198 L HA -0.099 4.242 4.340 0.000 0.000 0.207 198 L C 1.561 178.383 176.870 -0.080 0.000 1.086 198 L CA 2.328 57.036 54.840 -0.221 0.000 0.760 198 L CB -0.584 41.322 42.059 -0.255 0.000 0.910 198 L HN 0.316 nan 8.230 nan 0.000 0.437 199 D N -1.125 119.207 120.400 -0.114 0.000 2.144 199 D HA -0.195 4.446 4.640 0.000 0.000 0.199 199 D C 1.979 178.322 176.300 0.070 0.000 0.984 199 D CA 1.690 55.674 54.000 -0.026 0.000 0.834 199 D CB -0.240 40.539 40.800 -0.036 0.000 0.955 199 D HN 0.596 nan 8.370 nan 0.000 0.465 200 H N 0.686 119.740 119.070 -0.026 0.000 2.293 200 H HA -0.052 4.504 4.556 0.001 0.000 0.300 200 H C 2.467 177.778 175.328 -0.029 0.000 1.082 200 H CA 1.095 57.127 56.048 -0.026 0.000 1.308 200 H CB -0.046 29.699 29.762 -0.029 0.000 1.375 200 H HN 0.207 nan 8.280 nan 0.000 0.495 201 I N -0.815 119.810 120.570 0.092 0.000 2.493 201 I HA -0.130 4.040 4.170 0.000 0.000 0.254 201 I C 1.722 177.870 176.117 0.052 0.000 1.160 201 I CA 1.327 62.651 61.300 0.039 0.000 1.445 201 I CB -0.475 37.521 38.000 -0.008 0.000 1.086 201 I HN 0.023 nan 8.210 nan 0.000 0.433 202 T N 1.303 115.900 114.554 0.071 0.000 2.977 202 T HA -0.125 4.225 4.350 0.000 0.000 0.271 202 T C 1.906 176.607 174.700 0.001 0.000 1.105 202 T CA 1.979 64.117 62.100 0.063 0.000 1.116 202 T CB -0.612 68.266 68.868 0.016 0.000 0.878 202 T HN 0.727 nan 8.240 nan 0.000 0.509 203 T N 0.444 115.006 114.554 0.013 0.000 2.995 203 T HA 0.121 4.471 4.350 0.000 0.000 0.269 203 T C 1.816 176.513 174.700 -0.005 0.000 1.091 203 T CA 0.465 62.563 62.100 -0.003 0.000 1.128 203 T CB -0.501 68.369 68.868 0.005 0.000 0.891 203 T HN 0.344 nan 8.240 nan 0.000 0.492 204 L N -0.220 121.006 121.223 0.005 0.000 2.418 204 L HA 0.367 4.707 4.340 0.000 0.000 0.218 204 L C 0.760 177.634 176.870 0.006 0.000 1.125 204 L CA -0.089 54.752 54.840 0.002 0.000 0.835 204 L CB -0.238 41.821 42.059 0.000 0.000 0.953 204 L HN 0.265 nan 8.230 nan 0.000 0.454 205 L N 0.927 122.157 121.223 0.011 0.000 2.275 205 L HA 0.295 4.635 4.340 0.000 0.000 0.288 205 L C 0.495 177.361 176.870 -0.005 0.000 1.046 205 L CA -0.283 54.568 54.840 0.018 0.000 0.805 205 L CB 0.817 42.911 42.059 0.058 0.000 1.193 205 L HN 0.050 nan 8.230 nan 0.000 0.426 206 R N 6.263 126.767 120.500 0.006 0.000 2.537 206 R HA 0.214 4.554 4.340 0.000 0.000 0.280 206 R C -2.370 173.915 176.300 -0.025 0.000 1.058 206 R CA -1.105 54.993 56.100 -0.003 0.000 1.057 206 R CB 0.279 30.591 30.300 0.020 0.000 0.973 206 R HN 0.485 nan 8.270 nan 0.000 0.438 207 P HA -0.043 nan 4.420 nan 0.000 0.263 207 P C 0.290 177.555 177.300 -0.058 0.000 1.175 207 P CA 1.574 64.637 63.100 -0.062 0.000 0.761 207 P CB 0.453 32.122 31.700 -0.051 0.000 0.794 208 G N 1.764 110.513 108.800 -0.086 0.000 2.179 208 G HA2 -0.188 3.773 3.960 0.000 0.000 0.260 208 G HA3 -0.188 3.773 3.960 0.000 0.000 0.260 208 G C 0.708 175.496 174.900 -0.187 0.000 0.977 208 G CA -0.099 44.938 45.100 -0.106 0.000 0.641 208 G HN 0.886 nan 8.290 nan 0.000 0.533 209 G N -0.917 107.810 108.800 -0.121 0.000 2.631 209 G HA2 0.485 4.445 3.960 0.000 0.000 0.271 209 G HA3 0.485 4.445 3.960 0.000 0.000 0.271 209 G C -0.363 174.423 174.900 -0.191 0.000 1.302 209 G CA -0.137 44.909 45.100 -0.090 0.000 1.002 209 G HN 0.458 nan 8.290 nan 0.000 0.519 210 H N -1.148 118.033 119.070 0.186 0.000 2.600 210 H HA 0.451 5.007 4.556 0.000 0.000 0.357 210 H C -1.050 174.349 175.328 0.119 0.000 1.106 210 H CA -0.528 55.649 56.048 0.214 0.000 1.193 210 H CB 2.107 32.007 29.762 0.230 0.000 1.594 210 H HN 0.336 nan 8.280 nan 0.000 0.526 211 L N 3.691 125.051 121.223 0.228 0.000 2.356 211 L HA 0.406 4.746 4.340 0.000 0.000 0.277 211 L C -1.417 175.402 176.870 -0.084 0.000 0.996 211 L CA -0.456 54.382 54.840 -0.003 0.000 0.822 211 L CB 1.103 43.031 42.059 -0.219 0.000 1.256 211 L HN 0.474 nan 8.230 nan 0.000 0.413 212 L N 6.372 127.498 121.223 -0.161 0.000 2.301 212 L HA 0.451 4.791 4.340 0.000 0.000 0.278 212 L C -0.975 175.734 176.870 -0.268 0.000 1.022 212 L CA -0.595 54.074 54.840 -0.285 0.000 0.854 212 L CB 1.465 43.389 42.059 -0.225 0.000 1.226 212 L HN 0.509 nan 8.230 nan 0.000 0.429 213 L N 5.143 126.182 121.223 -0.307 0.000 2.296 213 L HA 0.604 4.945 4.340 0.000 0.000 0.286 213 L C -0.531 176.184 176.870 -0.258 0.000 1.023 213 L CA 0.065 54.794 54.840 -0.184 0.000 0.812 213 L CB 1.331 43.365 42.059 -0.040 0.000 1.223 213 L HN 0.367 nan 8.230 nan 0.000 0.421 214 I N 4.450 124.793 120.570 -0.378 0.000 2.509 214 I HA 0.824 4.994 4.170 0.000 0.000 0.293 214 I C 0.306 175.742 176.117 -1.136 0.000 1.020 214 I CA -0.447 60.439 61.300 -0.690 0.000 1.088 214 I CB 1.966 39.719 38.000 -0.411 0.000 1.267 214 I HN 0.727 nan 8.210 nan 0.000 0.430 215 G N 3.232 110.943 108.800 -1.814 0.000 2.600 215 G HA2 0.692 4.652 3.960 0.000 0.000 0.293 215 G HA3 0.692 4.652 3.960 0.000 0.000 0.293 215 G C -1.837 172.746 174.900 -0.528 0.000 1.408 215 G CA -0.578 43.796 45.100 -1.209 0.000 0.782 215 G HN 0.733 nan 8.290 nan 0.000 0.482 216 A N -0.468 122.450 122.820 0.162 0.000 2.327 216 A HA 0.753 5.073 4.320 0.000 0.000 0.283 216 A C -0.256 177.522 177.584 0.324 0.000 1.127 216 A CA -0.299 51.919 52.037 0.301 0.000 0.810 216 A CB 0.423 19.595 19.000 0.286 0.000 1.066 216 A HN 0.640 nan 8.150 nan 0.000 0.492 217 L N 2.032 123.402 121.223 0.246 0.000 2.296 217 L HA 0.380 4.720 4.340 0.000 0.000 0.286 217 L C -0.031 176.884 176.870 0.074 0.000 1.023 217 L CA -0.442 54.505 54.840 0.178 0.000 0.812 217 L CB 1.154 43.310 42.059 0.163 0.000 1.223 217 L HN 0.849 nan 8.230 nan 0.000 0.421 218 E N 1.083 121.305 120.200 0.037 0.000 2.389 218 E HA -0.237 4.113 4.350 0.000 0.000 0.243 218 E C -0.170 176.436 176.600 0.011 0.000 1.154 218 E CA 0.794 57.200 56.400 0.011 0.000 0.723 218 E CB -1.005 28.693 29.700 -0.003 0.000 1.261 218 E HN 0.715 nan 8.360 nan 0.000 0.390 219 E N 0.140 120.358 120.200 0.031 0.000 2.191 219 E HA 0.381 4.731 4.350 0.000 0.000 0.278 219 E C 0.760 177.391 176.600 0.052 0.000 0.972 219 E CA 0.436 56.838 56.400 0.003 0.000 0.804 219 E CB 0.845 30.561 29.700 0.026 0.000 1.110 219 E HN 0.119 nan 8.360 nan 0.000 0.394 220 S N 4.116 119.839 115.700 0.038 0.000 2.549 220 S HA 0.199 4.670 4.470 0.000 0.000 0.225 220 S C -0.061 174.717 174.600 0.297 0.000 1.039 220 S CA -0.744 57.556 58.200 0.167 0.000 0.942 220 S CB 0.182 63.508 63.200 0.211 0.000 0.881 220 S HN 0.608 nan 8.310 nan 0.000 0.503 221 W N 0.288 121.669 121.300 0.136 0.000 3.153 221 W HA 0.648 5.309 4.660 0.000 0.000 0.316 221 W C -2.315 174.328 176.519 0.207 0.000 1.255 221 W CA -1.575 55.839 57.345 0.115 0.000 1.192 221 W CB 0.244 29.723 29.460 0.032 0.000 1.400 221 W HN 0.190 nan 8.180 nan 0.000 0.568 222 Y N 0.336 120.823 120.300 0.313 0.000 2.521 222 Y HA 0.684 5.234 4.550 0.000 0.000 0.328 222 Y C -1.822 174.246 175.900 0.280 0.000 1.151 222 Y CA -1.665 56.513 58.100 0.131 0.000 1.054 222 Y CB 0.662 39.117 38.460 -0.008 0.000 1.338 222 Y HN 0.423 nan 8.280 nan 0.000 0.453 223 L N 3.675 125.078 121.223 0.300 0.000 2.379 223 L HA 0.870 5.210 4.340 0.000 0.000 0.269 223 L C 0.235 177.149 176.870 0.074 0.000 1.084 223 L CA -0.924 53.983 54.840 0.111 0.000 0.802 223 L CB 1.781 43.936 42.059 0.159 0.000 1.175 223 L HN 0.959 nan 8.230 nan 0.000 0.448 224 A N 1.840 124.605 122.820 -0.091 0.000 3.308 224 A HA 0.637 4.957 4.320 0.000 0.000 0.275 224 A C 0.447 177.907 177.584 -0.206 0.000 0.950 224 A CA 0.143 52.045 52.037 -0.225 0.000 0.987 224 A CB 0.029 18.623 19.000 -0.676 0.000 1.146 224 A HN 1.023 nan 8.150 nan 0.000 0.488 225 G N 0.679 109.422 108.800 -0.096 0.000 2.552 225 G HA2 -0.265 3.696 3.960 0.000 0.000 0.267 225 G HA3 -0.265 3.696 3.960 0.000 0.000 0.267 225 G C 0.695 175.563 174.900 -0.053 0.000 1.174 225 G CA 0.314 45.376 45.100 -0.065 0.000 0.955 225 G HN 0.368 nan 8.290 nan 0.000 0.546 226 E N 1.538 121.712 120.200 -0.044 0.000 2.347 226 E HA 0.284 4.634 4.350 0.000 0.000 0.196 226 E C 1.633 178.204 176.600 -0.049 0.000 1.008 226 E CA 0.952 57.331 56.400 -0.034 0.000 0.852 226 E CB -0.293 29.398 29.700 -0.015 0.000 0.783 226 E HN 1.009 nan 8.360 nan 0.000 0.505 227 A N 1.757 124.536 122.820 -0.069 0.000 2.401 227 A HA 0.305 4.625 4.320 0.000 0.000 0.259 227 A C 0.375 177.875 177.584 -0.140 0.000 1.103 227 A CA -0.236 51.744 52.037 -0.095 0.000 0.789 227 A CB 0.503 19.451 19.000 -0.087 0.000 1.035 227 A HN -0.076 nan 8.150 nan 0.000 0.491 228 R N 3.700 124.110 120.500 -0.150 0.000 2.415 228 R HA 0.275 4.615 4.340 0.000 0.000 0.292 228 R C -1.390 174.791 176.300 -0.199 0.000 1.295 228 R CA -0.516 55.496 56.100 -0.147 0.000 1.137 228 R CB 0.296 30.527 30.300 -0.115 0.000 1.135 228 R HN 0.634 nan 8.270 nan 0.000 0.560 229 L N 2.795 123.794 121.223 -0.373 0.000 2.349 229 L HA 0.327 4.668 4.340 0.000 0.000 0.275 229 L C 0.898 177.695 176.870 -0.121 0.000 1.115 229 L CA 0.146 54.737 54.840 -0.416 0.000 0.820 229 L CB 1.027 42.574 42.059 -0.854 0.000 1.135 229 L HN 0.359 nan 8.230 nan 0.000 0.445 230 T N 2.761 117.320 114.554 0.007 0.000 2.909 230 T HA 0.632 4.982 4.350 0.000 0.000 0.286 230 T C 0.027 174.848 174.700 0.203 0.000 1.002 230 T CA -0.271 61.906 62.100 0.128 0.000 1.074 230 T CB 1.639 70.566 68.868 0.099 0.000 0.984 230 T HN 0.328 nan 8.240 nan 0.000 0.495 231 V N 2.449 122.503 119.914 0.233 0.000 2.962 231 V HA 0.544 4.664 4.120 0.000 0.000 0.313 231 V C -0.338 175.865 176.094 0.182 0.000 1.099 231 V CA -0.995 61.455 62.300 0.251 0.000 0.971 231 V CB 2.169 34.169 31.823 0.294 0.000 1.028 231 V HN 0.648 nan 8.190 nan 0.000 0.430 232 V N 5.291 125.304 119.914 0.164 0.000 2.364 232 V HA 0.519 4.640 4.120 0.000 0.000 0.272 232 V C -2.187 173.936 176.094 0.050 0.000 1.036 232 V CA -1.955 60.403 62.300 0.096 0.000 0.880 232 V CB 1.480 33.353 31.823 0.084 0.000 0.991 232 V HN 0.831 nan 8.190 nan 0.000 0.460 233 P HA 0.217 nan 4.420 nan 0.000 0.271 233 P C -0.584 176.679 177.300 -0.063 0.000 1.226 233 P CA 0.295 63.400 63.100 0.008 0.000 0.765 233 P CB 1.218 32.930 31.700 0.020 0.000 0.835 234 V N 0.890 120.746 119.914 -0.097 0.000 3.001 234 V HA 0.827 4.947 4.120 0.000 0.000 0.314 234 V C -0.024 175.979 176.094 -0.152 0.000 1.099 234 V CA -0.968 61.209 62.300 -0.204 0.000 0.989 234 V CB 1.773 33.334 31.823 -0.436 0.000 1.040 234 V HN 0.645 nan 8.190 nan 0.000 0.434 235 S N 0.660 116.252 115.700 -0.180 0.000 2.718 235 S HA 0.473 4.944 4.470 0.000 0.000 0.300 235 S C 0.816 175.295 174.600 -0.202 0.000 1.117 235 S CA 0.198 58.316 58.200 -0.136 0.000 1.002 235 S CB 1.675 64.817 63.200 -0.097 0.000 1.092 235 S HN 1.043 nan 8.310 nan 0.000 0.542 236 E N 0.418 120.532 120.200 -0.144 0.000 2.058 236 E HA -0.217 4.134 4.350 0.000 0.000 0.194 236 E C 1.337 177.838 176.600 -0.164 0.000 0.997 236 E CA 1.536 57.836 56.400 -0.165 0.000 0.801 236 E CB -0.117 29.553 29.700 -0.051 0.000 0.746 236 E HN 0.685 nan 8.360 nan 0.000 0.450 237 E N 0.667 120.800 120.200 -0.111 0.000 2.072 237 E HA -0.184 4.166 4.350 0.000 0.000 0.191 237 E C 1.962 178.496 176.600 -0.109 0.000 0.985 237 E CA 1.008 57.355 56.400 -0.089 0.000 0.801 237 E CB -0.224 29.440 29.700 -0.061 0.000 0.750 237 E HN 0.448 nan 8.360 nan 0.000 0.452 238 E N 0.361 120.476 120.200 -0.142 0.000 2.110 238 E HA -0.112 4.238 4.350 0.000 0.000 0.193 238 E C 2.157 178.650 176.600 -0.179 0.000 0.988 238 E CA 0.917 57.224 56.400 -0.155 0.000 0.804 238 E CB 0.107 29.688 29.700 -0.198 0.000 0.745 238 E HN 0.018 nan 8.360 nan 0.000 0.458 239 V N 0.985 120.738 119.914 -0.268 0.000 2.358 239 V HA -0.235 3.885 4.120 0.000 0.000 0.246 239 V C 2.393 178.404 176.094 -0.137 0.000 1.047 239 V CA 1.726 63.860 62.300 -0.276 0.000 1.035 239 V CB -0.462 30.963 31.823 -0.663 0.000 0.658 239 V HN 0.205 nan 8.190 nan 0.000 0.452 240 R N 0.316 120.735 120.500 -0.135 0.000 2.082 240 R HA -0.217 4.123 4.340 0.000 0.000 0.234 240 R C 2.357 178.639 176.300 -0.031 0.000 1.136 240 R CA 2.270 58.327 56.100 -0.072 0.000 0.935 240 R CB -0.334 29.931 30.300 -0.059 0.000 0.842 240 R HN 0.630 nan 8.270 nan 0.000 0.430 241 E N -0.016 120.166 120.200 -0.031 0.000 2.086 241 E HA -0.261 4.090 4.350 0.000 0.000 0.200 241 E C 1.985 178.599 176.600 0.024 0.000 1.012 241 E CA 1.467 57.863 56.400 -0.007 0.000 0.812 241 E CB -0.250 29.440 29.700 -0.016 0.000 0.743 241 E HN 0.510 nan 8.360 nan 0.000 0.453 242 A N 1.349 124.195 122.820 0.044 0.000 1.883 242 A HA -0.178 4.143 4.320 0.000 0.000 0.217 242 A C 2.252 179.898 177.584 0.103 0.000 1.186 242 A CA 1.205 53.307 52.037 0.109 0.000 0.624 242 A CB -0.722 18.432 19.000 0.255 0.000 0.822 242 A HN 0.145 nan 8.150 nan 0.000 0.444 243 L N -0.579 120.691 121.223 0.078 0.000 2.079 243 L HA -0.181 4.159 4.340 0.000 0.000 0.210 243 L C 2.529 179.506 176.870 0.178 0.000 1.081 243 L CA 1.091 55.990 54.840 0.099 0.000 0.752 243 L CB -0.510 41.535 42.059 -0.024 0.000 0.896 243 L HN 0.274 nan 8.230 nan 0.000 0.433 244 V N -0.413 119.557 119.914 0.093 0.000 2.270 244 V HA -0.241 3.879 4.120 0.000 0.000 0.245 244 V C 2.463 178.591 176.094 0.056 0.000 1.043 244 V CA 1.575 63.917 62.300 0.070 0.000 1.014 244 V CB -0.588 31.254 31.823 0.031 0.000 0.645 244 V HN 0.386 nan 8.190 nan 0.000 0.447 245 R N 0.225 120.754 120.500 0.048 0.000 2.261 245 R HA -0.118 4.223 4.340 0.000 0.000 0.236 245 R C 1.784 178.102 176.300 0.030 0.000 1.141 245 R CA 1.452 57.572 56.100 0.033 0.000 1.001 245 R CB -0.297 30.024 30.300 0.036 0.000 0.866 245 R HN 0.419 nan 8.270 nan 0.000 0.468 246 S N -0.793 114.945 115.700 0.063 0.000 2.582 246 S HA 0.184 4.654 4.470 0.000 0.000 0.234 246 S C 0.709 175.267 174.600 -0.069 0.000 0.961 246 S CA 0.396 58.619 58.200 0.039 0.000 0.953 246 S CB 1.409 64.690 63.200 0.134 0.000 0.800 246 S HN 0.607 nan 8.310 nan 0.000 0.471 247 G N 1.111 109.878 108.800 -0.055 0.000 2.182 247 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 247 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 247 G C -0.308 174.469 174.900 -0.204 0.000 1.042 247 G CA -0.114 44.905 45.100 -0.136 0.000 0.775 247 G HN 0.487 nan 8.290 nan 0.000 0.501 248 Y N -0.649 119.631 120.300 -0.033 0.000 2.496 248 Y HA 0.635 5.185 4.550 0.001 0.000 0.331 248 Y C 0.632 176.502 175.900 -0.051 0.000 1.140 248 Y CA -0.976 57.100 58.100 -0.040 0.000 1.166 248 Y CB 1.575 40.016 38.460 -0.032 0.000 1.249 248 Y HN 0.072 nan 8.280 nan 0.000 0.479 249 K N 2.108 122.589 120.400 0.134 0.000 2.334 249 K HA 0.463 4.784 4.320 0.000 0.000 0.265 249 K C -1.555 175.024 176.600 -0.036 0.000 1.039 249 K CA -0.491 55.806 56.287 0.017 0.000 0.920 249 K CB 0.620 33.103 32.500 -0.029 0.000 1.160 249 K HN 0.525 nan 8.250 nan 0.000 0.451 250 V N 6.510 126.396 119.914 -0.047 0.000 2.420 250 V HA 0.002 4.123 4.120 0.000 0.000 0.274 250 V C 1.378 177.366 176.094 -0.177 0.000 1.003 250 V CA -0.021 62.222 62.300 -0.095 0.000 1.092 250 V CB 0.309 32.098 31.823 -0.056 0.000 1.002 250 V HN 0.758 nan 8.190 nan 0.000 0.473 251 R N 2.551 122.844 120.500 -0.346 0.000 2.161 251 R HA 0.159 4.500 4.340 0.000 0.000 0.213 251 R C 0.291 176.410 176.300 -0.302 0.000 1.055 251 R CA 0.480 56.235 56.100 -0.575 0.000 0.996 251 R CB -0.017 29.357 30.300 -1.544 0.000 0.901 251 R HN 0.846 nan 8.270 nan 0.000 0.456 252 D N -1.303 119.048 120.400 -0.082 0.000 2.706 252 D HA 0.346 4.986 4.640 0.000 0.000 0.227 252 D C -2.063 174.331 176.300 0.157 0.000 1.233 252 D CA -0.562 53.514 54.000 0.126 0.000 0.768 252 D CB 1.198 42.212 40.800 0.357 0.000 1.490 252 D HN -0.170 nan 8.370 nan 0.000 0.458 253 L N 2.564 123.899 121.223 0.187 0.000 2.580 253 L HA 0.573 4.913 4.340 0.000 0.000 0.266 253 L C -1.473 175.563 176.870 0.276 0.000 0.955 253 L CA -0.085 54.878 54.840 0.206 0.000 0.886 253 L CB 1.468 43.589 42.059 0.103 0.000 1.263 253 L HN 0.543 nan 8.230 nan 0.000 0.406 254 R N 2.381 123.134 120.500 0.422 0.000 2.854 254 R HA 0.917 5.258 4.340 0.000 0.000 0.271 254 R C -0.922 175.711 176.300 0.554 0.000 0.996 254 R CA -0.970 55.413 56.100 0.473 0.000 0.961 254 R CB 2.287 32.922 30.300 0.558 0.000 1.182 254 R HN 0.513 nan 8.270 nan 0.000 0.479 255 T N 0.823 115.628 114.554 0.418 0.000 2.893 255 T HA 0.329 4.679 4.350 0.000 0.000 0.291 255 T C -1.779 172.873 174.700 -0.079 0.000 1.028 255 T CA -0.600 61.635 62.100 0.225 0.000 0.995 255 T CB 1.197 70.134 68.868 0.115 0.000 1.051 255 T HN 0.463 nan 8.240 nan 0.000 0.470 256 Y N 2.804 122.763 120.300 -0.568 0.000 2.326 256 Y HA 0.605 5.155 4.550 0.001 0.000 0.329 256 Y C -0.955 174.677 175.900 -0.447 0.000 0.973 256 Y CA -1.144 56.407 58.100 -0.915 0.000 1.162 256 Y CB 0.580 37.933 38.460 -1.846 0.000 1.147 256 Y HN 0.574 nan 8.280 nan 0.000 0.456 257 I N 7.558 127.654 120.570 -0.790 0.000 2.322 257 I HA 0.107 4.278 4.170 0.000 0.000 0.292 257 I C 0.074 175.798 176.117 -0.654 0.000 1.060 257 I CA -0.469 60.517 61.300 -0.524 0.000 1.309 257 I CB 0.674 38.461 38.000 -0.354 0.000 1.415 257 I HN 0.648 nan 8.210 nan 0.000 0.492 258 M N 10.049 129.452 119.600 -0.329 0.000 2.408 258 M HA 0.117 4.597 4.480 0.000 0.000 0.363 258 M C -2.231 173.943 176.300 -0.210 0.000 1.636 258 M CA -1.282 53.909 55.300 -0.182 0.000 1.029 258 M CB -0.429 32.123 32.600 -0.081 0.000 2.068 258 M HN 0.208 nan 8.290 nan 0.000 0.466 259 P HA 0.157 nan 4.420 nan 0.000 0.271 259 P C -0.183 177.032 177.300 -0.142 0.000 1.233 259 P CA -0.051 62.955 63.100 -0.158 0.000 0.789 259 P CB 0.479 32.109 31.700 -0.116 0.000 0.951 260 A N 1.790 124.574 122.820 -0.060 0.000 1.883 260 A HA -0.239 4.081 4.320 0.000 0.000 0.217 260 A C 1.838 179.404 177.584 -0.029 0.000 1.186 260 A CA 2.254 54.272 52.037 -0.033 0.000 0.624 260 A CB -1.961 17.045 19.000 0.010 0.000 0.822 260 A HN 0.850 nan 8.150 nan 0.000 0.444 261 H N -1.589 117.463 119.070 -0.030 0.000 2.563 261 H HA 0.289 4.846 4.556 0.000 0.000 0.272 261 H C 1.015 176.324 175.328 -0.031 0.000 1.005 261 H CA 0.872 56.904 56.048 -0.027 0.000 1.171 261 H CB -0.275 29.473 29.762 -0.023 0.000 1.351 261 H HN 0.358 nan 8.280 nan 0.000 0.602 262 L N 0.215 121.137 121.223 -0.501 0.000 2.728 262 L HA 0.198 4.538 4.340 0.000 0.000 0.238 262 L C 0.099 176.847 176.870 -0.204 0.000 1.143 262 L CA 0.047 54.659 54.840 -0.381 0.000 0.937 262 L CB 0.207 42.033 42.059 -0.389 0.000 1.225 262 L HN 0.333 nan 8.230 nan 0.000 0.507 263 Q N 0.512 120.224 119.800 -0.148 0.000 2.490 263 Q HA 0.073 4.414 4.340 0.000 0.000 0.226 263 Q C 1.053 177.013 176.000 -0.067 0.000 1.132 263 Q CA -0.158 55.584 55.803 -0.101 0.000 0.928 263 Q CB 0.736 29.431 28.738 -0.072 0.000 1.299 263 Q HN 0.204 nan 8.270 nan 0.000 0.528 264 T N -2.246 112.262 114.554 -0.077 0.000 3.086 264 T HA 0.243 4.593 4.350 0.000 0.000 0.250 264 T C 1.316 176.013 174.700 -0.004 0.000 1.074 264 T CA 0.367 62.441 62.100 -0.044 0.000 0.988 264 T CB 0.442 69.270 68.868 -0.066 0.000 0.988 264 T HN 0.703 nan 8.240 nan 0.000 0.530 265 G N 1.243 110.051 108.800 0.014 0.000 2.194 265 G HA2 -0.332 3.628 3.960 0.000 0.000 0.236 265 G HA3 -0.332 3.628 3.960 0.000 0.000 0.236 265 G C 0.939 175.944 174.900 0.175 0.000 0.987 265 G CA 0.413 45.579 45.100 0.111 0.000 0.635 265 G HN 1.251 nan 8.290 nan 0.000 0.520 266 V N -1.034 118.909 119.914 0.049 0.000 3.573 266 V HA 0.493 4.614 4.120 0.000 0.000 0.270 266 V C 0.432 176.514 176.094 -0.020 0.000 1.221 266 V CA 1.529 63.873 62.300 0.073 0.000 1.163 266 V CB -0.636 31.176 31.823 -0.018 0.000 0.847 266 V HN 1.017 nan 8.190 nan 0.000 0.468 267 D N -0.843 119.329 120.400 -0.379 0.000 2.893 267 D HA 0.197 4.837 4.640 0.000 0.000 0.346 267 D C -0.805 174.825 176.300 -1.116 0.000 1.402 267 D CA 0.234 53.582 54.000 -1.087 0.000 0.815 267 D CB -0.076 40.437 40.800 -0.477 0.000 1.403 267 D HN 0.144 nan 8.370 nan 0.000 0.484 268 D N -0.210 119.538 120.400 -1.086 0.000 2.673 268 D HA 0.188 4.829 4.640 0.000 0.000 0.278 268 D C -0.104 176.014 176.300 -0.303 0.000 1.393 268 D CA -0.387 53.281 54.000 -0.553 0.000 0.805 268 D CB -0.114 40.423 40.800 -0.438 0.000 1.110 268 D HN 0.319 nan 8.370 nan 0.000 0.476 269 V N 1.091 120.844 119.914 -0.268 0.000 2.788 269 V HA -0.010 4.110 4.120 0.000 0.000 0.307 269 V C 0.910 176.948 176.094 -0.093 0.000 1.069 269 V CA 0.509 62.730 62.300 -0.133 0.000 1.173 269 V CB 1.080 32.839 31.823 -0.106 0.000 0.925 269 V HN 0.078 nan 8.190 nan 0.000 0.492 270 K N 4.423 124.795 120.400 -0.047 0.000 2.313 270 K HA 0.381 4.701 4.320 0.000 0.000 0.197 270 K C 0.497 177.067 176.600 -0.050 0.000 1.061 270 K CA 1.027 57.284 56.287 -0.050 0.000 0.980 270 K CB 0.701 33.180 32.500 -0.035 0.000 0.888 270 K HN 0.874 nan 8.250 nan 0.000 0.502 271 G N -0.138 108.659 108.800 -0.004 0.000 2.600 271 G HA2 0.484 4.444 3.960 0.000 0.000 0.293 271 G HA3 0.484 4.444 3.960 0.000 0.000 0.293 271 G C -1.669 173.293 174.900 0.103 0.000 1.408 271 G CA -0.504 44.600 45.100 0.006 0.000 0.782 271 G HN -0.155 nan 8.290 nan 0.000 0.482 272 V N 0.294 120.276 119.914 0.113 0.000 2.735 272 V HA 0.751 4.871 4.120 0.000 0.000 0.310 272 V C -0.827 175.400 176.094 0.221 0.000 1.061 272 V CA -0.685 61.711 62.300 0.161 0.000 0.913 272 V CB 1.431 33.373 31.823 0.198 0.000 1.005 272 V HN 0.899 nan 8.190 nan 0.000 0.428 273 F N 2.920 122.999 119.950 0.214 0.000 2.538 273 F HA 0.883 5.410 4.527 0.000 0.000 0.325 273 F C -1.337 174.693 175.800 0.383 0.000 1.066 273 F CA -1.600 56.576 58.000 0.293 0.000 0.946 273 F CB 1.599 40.684 39.000 0.141 0.000 1.199 273 F HN 0.391 nan 8.300 nan 0.000 0.473 274 F N 2.473 122.700 119.950 0.463 0.000 2.518 274 F HA 0.827 5.355 4.527 0.000 0.000 0.323 274 F C -1.270 174.705 175.800 0.293 0.000 1.129 274 F CA -0.999 57.121 58.000 0.201 0.000 0.920 274 F CB 1.465 40.475 39.000 0.017 0.000 1.160 274 F HN 0.946 nan 8.300 nan 0.000 0.440 275 A N 5.376 127.902 122.820 -0.490 0.000 2.356 275 A HA 0.584 4.904 4.320 0.000 0.000 0.310 275 A C -2.365 174.922 177.584 -0.494 0.000 1.075 275 A CA -0.459 51.402 52.037 -0.293 0.000 0.746 275 A CB 0.720 19.707 19.000 -0.021 0.000 1.221 275 A HN 0.820 nan 8.150 nan 0.000 0.443 276 W N 3.472 124.520 121.300 -0.421 0.000 2.299 276 W HA 0.680 5.340 4.660 0.000 0.000 0.319 276 W C -0.567 175.857 176.519 -0.158 0.000 1.008 276 W CA -1.312 55.853 57.345 -0.300 0.000 1.384 276 W CB 0.803 30.186 29.460 -0.128 0.000 1.220 276 W HN 0.934 nan 8.180 nan 0.000 0.402 277 A N 4.811 127.685 122.820 0.089 0.000 2.355 277 A HA 0.699 5.019 4.320 0.000 0.000 0.324 277 A C -1.207 176.475 177.584 0.164 0.000 1.117 277 A CA -0.730 51.268 52.037 -0.064 0.000 0.785 277 A CB 1.764 20.536 19.000 -0.380 0.000 1.254 277 A HN 0.585 nan 8.150 nan 0.000 0.453 278 Q N 1.422 121.340 119.800 0.197 0.000 2.327 278 Q HA 0.364 4.704 4.340 0.000 0.000 0.270 278 Q C -0.671 175.465 176.000 0.226 0.000 1.022 278 Q CA -0.573 55.356 55.803 0.211 0.000 0.773 278 Q CB 1.087 29.855 28.738 0.051 0.000 1.251 278 Q HN 0.691 nan 8.270 nan 0.000 0.457 279 K N 3.405 123.908 120.400 0.171 0.000 2.419 279 K HA 0.106 4.427 4.320 0.000 0.000 0.282 279 K C -0.689 175.822 176.600 -0.150 0.000 1.056 279 K CA -0.076 56.081 56.287 -0.217 0.000 1.035 279 K CB 0.530 32.843 32.500 -0.311 0.000 0.921 279 K HN 0.495 nan 8.250 nan 0.000 0.472 280 V N 0.000 119.825 119.914 -0.149 0.000 2.409 280 V HA 0.000 4.120 4.120 0.000 0.000 0.244 280 V CA 0.000 62.241 62.300 -0.099 0.000 1.235 280 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556