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 3drx_1_D DATA FIRST_RESID 34 DATA SEQUENCE ALAQRPGSVS KWVRLNVGGT YFLTTRQTLc RDPKSFLYRL cQADPDLDSD DATA SEQUENCE KDETGAYLID RDPTYFGPVL NYLRHGKLVI NKDLAEEGVL EEAEFYNITS DATA SEQUENCE LIKLVKDKIR ERDSKTSQVP VKHVYRVLQC QEEELTQMVS TMSDGWKFEQ DATA SEQUENCE LVSIGSSYNY GNEXQAEFLC VVSKELHN 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.587 177.584 0.005 0.000 1.274 34 A CA 0.000 52.040 52.037 0.006 0.000 0.836 34 A CB 0.000 19.003 19.000 0.006 0.000 0.831 35 L N 0.327 121.553 121.223 0.005 0.000 3.327 35 L HA 0.567 4.907 4.340 0.000 0.000 0.168 35 L C 1.771 178.643 176.870 0.004 0.000 1.196 35 L CA 0.731 55.574 54.840 0.005 0.000 0.848 35 L CB -0.529 41.533 42.059 0.004 0.000 1.459 35 L HN 0.965 nan 8.230 nan 0.000 0.574 36 A N -0.305 122.517 122.820 0.005 0.000 3.037 36 A HA 0.258 4.578 4.320 0.000 0.000 0.192 36 A C 0.159 177.746 177.584 0.005 0.000 2.048 36 A CA 0.417 52.457 52.037 0.005 0.000 0.928 36 A CB 0.042 19.044 19.000 0.005 0.000 1.895 36 A HN 0.324 nan 8.150 nan 0.000 0.777 37 Q N -0.808 118.996 119.800 0.006 0.000 2.781 37 Q HA 0.178 4.518 4.340 0.000 0.000 0.316 37 Q C -0.515 175.490 176.000 0.008 0.000 0.768 37 Q CA -0.016 55.791 55.803 0.007 0.000 1.035 37 Q CB 0.043 28.784 28.738 0.006 0.000 1.466 37 Q HN 0.614 nan 8.270 nan 0.000 0.379 38 R N 1.999 122.504 120.500 0.009 0.000 2.446 38 R HA 0.224 4.565 4.340 0.000 0.000 0.325 38 R C -2.032 174.276 176.300 0.014 0.000 0.997 38 R CA -0.798 55.308 56.100 0.010 0.000 1.010 38 R CB 0.263 30.569 30.300 0.011 0.000 0.946 38 R HN 0.221 nan 8.270 nan 0.000 0.422 39 P HA 0.267 nan 4.420 nan 0.000 0.278 39 P C 0.016 177.330 177.300 0.024 0.000 1.266 39 P CA -0.015 63.097 63.100 0.020 0.000 0.807 39 P CB 0.921 32.632 31.700 0.018 0.000 1.094 40 G N -0.804 108.017 108.800 0.035 0.000 2.148 40 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 40 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 40 G C 1.079 176.006 174.900 0.045 0.000 0.981 40 G CA 0.669 45.795 45.100 0.043 0.000 0.670 40 G HN 0.607 nan 8.290 nan 0.000 0.528 41 S N -0.952 114.771 115.700 0.038 0.000 2.297 41 S HA 0.202 4.672 4.470 0.000 0.000 0.200 41 S C 1.746 176.371 174.600 0.042 0.000 1.011 41 S CA 1.347 59.569 58.200 0.036 0.000 0.938 41 S CB -0.296 62.920 63.200 0.026 0.000 0.924 41 S HN 1.382 nan 8.310 nan 0.000 0.504 42 V N 2.032 121.966 119.914 0.033 0.000 2.157 42 V HA 0.461 4.581 4.120 0.000 0.000 0.241 42 V C 0.058 176.171 176.094 0.033 0.000 1.349 42 V CA -0.388 61.928 62.300 0.027 0.000 1.319 42 V CB -0.638 31.194 31.823 0.014 0.000 1.421 42 V HN 0.307 nan 8.190 nan 0.000 0.501 43 S N 2.554 118.284 115.700 0.051 0.000 2.565 43 S HA 0.410 4.880 4.470 0.000 0.000 0.290 43 S C 1.012 175.634 174.600 0.037 0.000 1.150 43 S CA -0.643 57.603 58.200 0.076 0.000 1.058 43 S CB 1.719 64.995 63.200 0.128 0.000 1.032 43 S HN 0.910 nan 8.310 nan 0.000 0.510 44 K N 2.663 123.059 120.400 -0.008 0.000 2.305 44 K HA 0.029 4.349 4.320 0.000 0.000 0.199 44 K C -0.513 175.926 176.600 -0.268 0.000 1.047 44 K CA 0.224 56.398 56.287 -0.190 0.000 0.976 44 K CB 0.067 32.375 32.500 -0.320 0.000 0.765 44 K HN 0.608 nan 8.250 nan 0.000 0.474 45 W N 0.768 122.078 121.300 0.017 0.000 2.375 45 W HA 0.446 5.106 4.660 0.000 0.000 0.336 45 W C -0.601 175.951 176.519 0.054 0.000 1.160 45 W CA -0.715 56.647 57.345 0.028 0.000 1.266 45 W CB 1.352 30.826 29.460 0.023 0.000 1.195 45 W HN -0.362 nan 8.180 nan 0.000 0.599 46 V N 2.257 122.375 119.914 0.340 0.000 2.891 46 V HA 0.446 4.566 4.120 0.000 0.000 0.304 46 V C -0.822 175.449 176.094 0.295 0.000 1.171 46 V CA -1.409 61.055 62.300 0.274 0.000 0.943 46 V CB 2.240 34.162 31.823 0.165 0.000 1.037 46 V HN 0.499 nan 8.190 nan 0.000 0.427 47 R N 4.642 125.327 120.500 0.309 0.000 2.393 47 R HA 0.707 5.047 4.340 0.000 0.000 0.315 47 R C -1.296 175.242 176.300 0.396 0.000 0.952 47 R CA -0.519 55.763 56.100 0.304 0.000 0.842 47 R CB 1.719 32.124 30.300 0.175 0.000 1.163 47 R HN 0.540 nan 8.270 nan 0.000 0.450 48 L N 2.773 124.246 121.223 0.416 0.000 2.272 48 L HA 0.330 4.670 4.340 0.000 0.000 0.289 48 L C 0.138 177.260 176.870 0.420 0.000 1.032 48 L CA -0.821 54.254 54.840 0.390 0.000 0.810 48 L CB 1.116 43.340 42.059 0.276 0.000 1.205 48 L HN 0.500 nan 8.230 nan 0.000 0.422 49 N N 3.783 122.680 118.700 0.328 0.000 2.663 49 N HA 0.110 4.850 4.740 0.000 0.000 0.250 49 N C -0.889 174.677 175.510 0.093 0.000 1.129 49 N CA -0.238 52.899 53.050 0.146 0.000 0.995 49 N CB 0.657 39.164 38.487 0.033 0.000 1.324 49 N HN 0.275 nan 8.380 nan 0.000 0.512 50 V N 2.458 122.461 119.914 0.148 0.000 2.408 50 V HA 0.333 4.453 4.120 0.000 0.000 0.267 50 V C 1.506 177.630 176.094 0.051 0.000 1.047 50 V CA -0.164 62.161 62.300 0.042 0.000 0.937 50 V CB 0.527 32.291 31.823 -0.099 0.000 0.999 50 V HN 0.791 nan 8.190 nan 0.000 0.472 51 G N 4.080 112.878 108.800 -0.004 0.000 2.337 51 G HA2 -0.049 3.911 3.960 0.000 0.000 0.290 51 G HA3 -0.049 3.911 3.960 0.000 0.000 0.290 51 G C 1.098 175.981 174.900 -0.028 0.000 1.003 51 G CA 0.712 45.804 45.100 -0.014 0.000 0.825 51 G HN 2.258 nan 8.290 nan 0.000 0.509 52 G N -3.119 105.639 108.800 -0.070 0.000 2.144 52 G HA2 0.018 3.978 3.960 0.000 0.000 0.218 52 G HA3 0.018 3.978 3.960 0.000 0.000 0.218 52 G C 0.160 174.935 174.900 -0.207 0.000 0.988 52 G CA 0.640 45.651 45.100 -0.148 0.000 0.659 52 G HN 1.512 nan 8.290 nan 0.000 0.522 53 T N 0.436 114.908 114.554 -0.136 0.000 2.829 53 T HA 0.591 4.941 4.350 0.000 0.000 0.280 53 T C -0.679 173.936 174.700 -0.141 0.000 0.999 53 T CA -0.356 61.649 62.100 -0.159 0.000 0.983 53 T CB 1.257 70.090 68.868 -0.058 0.000 0.968 53 T HN 0.189 nan 8.240 nan 0.000 0.446 54 Y N 1.944 122.203 120.300 -0.069 0.000 2.309 54 Y HA 0.546 5.096 4.550 0.000 0.000 0.327 54 Y C -0.177 175.629 175.900 -0.156 0.000 1.172 54 Y CA -0.746 57.353 58.100 -0.001 0.000 1.280 54 Y CB 0.540 38.997 38.460 -0.006 0.000 1.234 54 Y HN 0.517 nan 8.280 nan 0.000 0.512 55 F N 2.937 123.081 119.950 0.323 0.000 2.540 55 F HA 0.463 4.990 4.527 0.000 0.000 0.317 55 F C -0.918 175.026 175.800 0.240 0.000 1.104 55 F CA -0.978 57.186 58.000 0.273 0.000 0.913 55 F CB 1.601 40.826 39.000 0.374 0.000 1.170 55 F HN 0.208 nan 8.300 nan 0.000 0.450 56 L N 2.962 124.392 121.223 0.345 0.000 2.307 56 L HA 0.817 5.157 4.340 0.000 0.000 0.284 56 L C -0.259 176.805 176.870 0.324 0.000 1.023 56 L CA 0.354 55.367 54.840 0.288 0.000 0.810 56 L CB 1.556 43.718 42.059 0.172 0.000 1.231 56 L HN 0.708 nan 8.230 nan 0.000 0.423 57 T N 1.514 116.272 114.554 0.341 0.000 2.711 57 T HA 0.578 4.928 4.350 0.000 0.000 0.302 57 T C -0.875 173.917 174.700 0.153 0.000 1.373 57 T CA 0.104 62.356 62.100 0.252 0.000 1.000 57 T CB 1.163 70.101 68.868 0.117 0.000 1.483 57 T HN 0.796 nan 8.240 nan 0.000 0.499 58 T N 0.193 114.679 114.554 -0.114 0.000 2.928 58 T HA 0.490 4.840 4.350 0.000 0.000 0.284 58 T C 1.322 175.909 174.700 -0.188 0.000 1.008 58 T CA -0.790 61.119 62.100 -0.317 0.000 1.057 58 T CB 1.200 69.728 68.868 -0.566 0.000 1.018 58 T HN 0.647 nan 8.240 nan 0.000 0.493 59 R N 0.307 120.696 120.500 -0.186 0.000 2.127 59 R HA -0.171 4.169 4.340 0.000 0.000 0.238 59 R C 2.526 178.725 176.300 -0.168 0.000 1.134 59 R CA 1.755 57.761 56.100 -0.157 0.000 0.975 59 R CB -0.347 29.867 30.300 -0.144 0.000 0.865 59 R HN 0.841 nan 8.270 nan 0.000 0.447 60 Q N 0.420 120.113 119.800 -0.179 0.000 2.030 60 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 60 Q C 1.590 177.513 176.000 -0.128 0.000 0.986 60 Q CA 2.359 58.072 55.803 -0.150 0.000 0.843 60 Q CB -0.075 28.570 28.738 -0.156 0.000 0.904 60 Q HN 0.197 nan 8.270 nan 0.000 0.420 61 T N 1.423 115.893 114.554 -0.139 0.000 2.848 61 T HA -0.141 4.209 4.350 0.000 0.000 0.269 61 T C 1.192 175.825 174.700 -0.111 0.000 1.081 61 T CA 1.068 63.092 62.100 -0.127 0.000 1.125 61 T CB -0.138 68.655 68.868 -0.125 0.000 0.848 61 T HN 0.301 nan 8.240 nan 0.000 0.503 62 L N 0.376 121.534 121.223 -0.109 0.000 2.672 62 L HA 0.162 4.502 4.340 0.000 0.000 0.236 62 L C 0.979 177.837 176.870 -0.021 0.000 1.186 62 L CA -0.117 54.668 54.840 -0.092 0.000 0.977 62 L CB -0.303 41.673 42.059 -0.139 0.000 1.203 62 L HN 0.366 nan 8.230 nan 0.000 0.448 63 c N -1.780 116.828 118.600 0.013 0.000 3.336 63 c HA 0.138 4.708 4.570 0.000 0.000 0.291 63 c C 2.465 176.649 174.090 0.157 0.000 1.363 63 c CA -0.559 55.879 56.329 0.181 0.000 1.737 63 c CB 0.036 42.584 42.510 0.064 0.000 2.274 63 c HN 0.514 nan 8.230 nan 0.000 0.663 64 R N 2.637 123.152 120.500 0.024 0.000 2.083 64 R HA -0.097 4.243 4.340 0.000 0.000 0.237 64 R C 0.117 176.402 176.300 -0.025 0.000 1.137 64 R CA 1.861 57.935 56.100 -0.043 0.000 0.951 64 R CB -0.268 29.942 30.300 -0.149 0.000 0.851 64 R HN 0.393 nan 8.270 nan 0.000 0.434 65 D N -0.620 119.778 120.400 -0.003 0.000 2.446 65 D HA 0.214 4.854 4.640 0.000 0.000 0.251 65 D C -2.021 174.184 176.300 -0.159 0.000 1.137 65 D CA -2.448 51.526 54.000 -0.043 0.000 0.890 65 D CB 1.656 42.476 40.800 0.033 0.000 1.071 65 D HN 0.028 nan 8.370 nan 0.000 0.528 66 P HA -0.106 nan 4.420 nan 0.000 0.231 66 P C 0.656 177.645 177.300 -0.518 0.000 1.158 66 P CA 0.647 63.076 63.100 -1.119 0.000 0.763 66 P CB 0.531 31.621 31.700 -1.016 0.000 0.805 67 K N -0.448 119.815 120.400 -0.229 0.000 2.243 67 K HA 0.059 4.379 4.320 0.000 0.000 0.201 67 K C 1.272 177.868 176.600 -0.006 0.000 1.051 67 K CA 0.180 56.410 56.287 -0.093 0.000 0.970 67 K CB -0.152 32.316 32.500 -0.054 0.000 0.755 67 K HN -0.006 nan 8.250 nan 0.000 0.465 68 S N 0.578 116.284 115.700 0.010 0.000 2.549 68 S HA 0.021 4.491 4.470 0.000 0.000 0.279 68 S C 0.963 175.613 174.600 0.083 0.000 1.321 68 S CA -0.732 57.508 58.200 0.066 0.000 1.054 68 S CB 0.215 63.439 63.200 0.039 0.000 0.899 68 S HN 0.319 nan 8.310 nan 0.000 0.497 69 F N 4.796 124.794 119.950 0.079 0.000 2.494 69 F HA 0.039 4.566 4.527 0.000 0.000 0.298 69 F C 1.213 177.073 175.800 0.100 0.000 1.106 69 F CA 0.785 58.826 58.000 0.069 0.000 1.452 69 F CB -0.483 38.523 39.000 0.009 0.000 1.085 69 F HN 0.532 nan 8.300 nan 0.000 0.569 70 L N -0.658 120.182 121.223 -0.638 0.000 2.191 70 L HA -0.233 4.107 4.340 0.000 0.000 0.212 70 L C 2.311 179.091 176.870 -0.151 0.000 1.103 70 L CA 1.230 55.781 54.840 -0.482 0.000 0.769 70 L CB -0.977 40.861 42.059 -0.368 0.000 0.908 70 L HN 0.232 nan 8.230 nan 0.000 0.438 71 Y N 1.196 121.405 120.300 -0.152 0.000 2.365 71 Y HA -0.280 4.270 4.550 0.000 0.000 0.287 71 Y C 2.543 178.402 175.900 -0.067 0.000 1.162 71 Y CA 1.287 59.334 58.100 -0.088 0.000 1.260 71 Y CB -0.304 38.129 38.460 -0.045 0.000 0.976 71 Y HN 0.067 nan 8.280 nan 0.000 0.548 72 R N -0.929 119.572 120.500 0.003 0.000 2.139 72 R HA -0.189 4.151 4.340 0.000 0.000 0.243 72 R C 1.419 177.636 176.300 -0.138 0.000 1.145 72 R CA 1.739 57.824 56.100 -0.025 0.000 0.976 72 R CB -0.341 29.997 30.300 0.064 0.000 0.866 72 R HN 0.282 nan 8.270 nan 0.000 0.449 73 L N -0.827 120.267 121.223 -0.215 0.000 2.585 73 L HA 0.040 4.380 4.340 0.000 0.000 0.226 73 L C 2.144 178.860 176.870 -0.257 0.000 1.113 73 L CA 0.392 55.075 54.840 -0.261 0.000 0.876 73 L CB -0.426 41.395 42.059 -0.396 0.000 1.072 73 L HN 0.255 nan 8.230 nan 0.000 0.468 74 c N -0.218 118.172 118.600 -0.350 0.000 2.385 74 c HA -0.205 4.365 4.570 0.000 0.000 0.275 74 c C 1.509 175.397 174.090 -0.337 0.000 1.207 74 c CA 0.910 56.986 56.329 -0.421 0.000 1.760 74 c CB -0.420 41.557 42.510 -0.888 0.000 2.051 74 c HN 0.612 nan 8.230 nan 0.000 0.467 75 Q N -0.550 119.051 119.800 -0.333 0.000 2.297 75 Q HA 0.544 4.884 4.340 0.000 0.000 0.268 75 Q C -0.431 175.492 176.000 -0.127 0.000 1.045 75 Q CA -0.147 55.535 55.803 -0.203 0.000 0.861 75 Q CB 1.853 30.480 28.738 -0.186 0.000 1.344 75 Q HN 0.533 nan 8.270 nan 0.000 0.452 76 A N 3.313 126.086 122.820 -0.079 0.000 2.618 76 A HA -0.016 4.304 4.320 0.000 0.000 0.293 76 A C -0.225 177.345 177.584 -0.023 0.000 1.413 76 A CA 0.159 52.175 52.037 -0.035 0.000 1.074 76 A CB -0.500 18.488 19.000 -0.020 0.000 1.087 76 A HN 0.597 nan 8.150 nan 0.000 0.553 77 D N 4.107 124.499 120.400 -0.013 0.000 2.339 77 D HA 0.198 4.838 4.640 0.000 0.000 0.256 77 D C -0.648 175.664 176.300 0.020 0.000 1.214 77 D CA -1.437 52.563 54.000 0.000 0.000 0.877 77 D CB 1.117 41.922 40.800 0.010 0.000 1.111 77 D HN 0.356 nan 8.370 nan 0.000 0.478 78 P HA -0.084 nan 4.420 nan 0.000 0.202 78 P C -0.214 177.102 177.300 0.027 0.000 1.171 78 P CA 0.834 63.945 63.100 0.019 0.000 0.925 78 P CB -0.040 31.668 31.700 0.014 0.000 0.760 79 D N 0.194 120.610 120.400 0.026 0.000 2.380 79 D HA 0.317 4.957 4.640 0.000 0.000 0.230 79 D C 0.461 176.784 176.300 0.038 0.000 1.154 79 D CA -0.466 53.552 54.000 0.030 0.000 0.859 79 D CB 1.916 42.731 40.800 0.025 0.000 1.045 79 D HN 0.101 nan 8.370 nan 0.000 0.495 80 L N 1.516 122.769 121.223 0.049 0.000 2.266 80 L HA 0.276 4.616 4.340 0.000 0.000 0.126 80 L C -1.280 175.634 176.870 0.072 0.000 1.492 80 L CA 0.133 55.011 54.840 0.063 0.000 1.007 80 L CB -0.058 42.047 42.059 0.077 0.000 1.974 80 L HN 0.330 nan 8.230 nan 0.000 0.473 81 D N 1.138 121.594 120.400 0.092 0.000 4.465 81 D HA -0.108 4.532 4.640 0.000 0.000 0.244 81 D C -0.761 175.598 176.300 0.098 0.000 1.062 81 D CA 0.888 54.939 54.000 0.086 0.000 1.227 81 D CB -0.533 40.298 40.800 0.051 0.000 0.829 81 D HN 0.423 nan 8.370 nan 0.000 0.402 82 S N 1.665 117.457 115.700 0.154 0.000 2.713 82 S HA 0.360 4.830 4.470 0.000 0.000 0.283 82 S C -0.198 174.453 174.600 0.084 0.000 1.161 82 S CA -0.956 57.343 58.200 0.165 0.000 0.999 82 S CB 0.965 64.353 63.200 0.313 0.000 1.039 82 S HN 0.261 nan 8.310 nan 0.000 0.548 83 D N 2.234 122.686 120.400 0.087 0.000 2.358 83 D HA 0.212 4.852 4.640 0.000 0.000 0.258 83 D C -0.057 176.243 176.300 0.001 0.000 1.223 83 D CA 0.441 54.464 54.000 0.039 0.000 0.886 83 D CB 0.557 41.389 40.800 0.052 0.000 1.120 83 D HN 0.312 nan 8.370 nan 0.000 0.482 84 K N 1.463 121.826 120.400 -0.061 0.000 2.316 84 K HA 0.320 4.640 4.320 0.000 0.000 0.234 84 K C 0.071 176.656 176.600 -0.025 0.000 1.054 84 K CA -0.943 55.285 56.287 -0.099 0.000 0.879 84 K CB 1.173 33.543 32.500 -0.217 0.000 1.252 84 K HN 0.366 nan 8.250 nan 0.000 0.471 85 D N -0.522 119.880 120.400 0.004 0.000 2.595 85 D HA 0.004 4.644 4.640 0.000 0.000 0.268 85 D C 0.672 176.989 176.300 0.029 0.000 1.181 85 D CA -0.493 53.528 54.000 0.035 0.000 1.085 85 D CB -0.011 40.840 40.800 0.084 0.000 1.186 85 D HN 0.656 nan 8.370 nan 0.000 0.621 86 E N -0.683 119.542 120.200 0.042 0.000 2.136 86 E HA -0.299 4.051 4.350 0.000 0.000 0.202 86 E C 1.315 177.928 176.600 0.022 0.000 1.019 86 E CA 2.207 58.626 56.400 0.031 0.000 0.819 86 E CB -0.899 28.826 29.700 0.041 0.000 0.739 86 E HN 0.574 nan 8.360 nan 0.000 0.458 87 T N -3.289 111.291 114.554 0.043 0.000 3.163 87 T HA 0.426 4.776 4.350 0.000 0.000 0.252 87 T C 1.262 175.951 174.700 -0.019 0.000 1.056 87 T CA 0.022 62.121 62.100 -0.001 0.000 0.947 87 T CB 0.430 69.276 68.868 -0.036 0.000 1.016 87 T HN 0.537 nan 8.240 nan 0.000 0.554 88 G N 0.954 109.741 108.800 -0.021 0.000 2.198 88 G HA2 -0.007 3.953 3.960 0.000 0.000 0.260 88 G HA3 -0.007 3.953 3.960 0.000 0.000 0.260 88 G C 0.183 175.031 174.900 -0.088 0.000 1.025 88 G CA -0.137 44.919 45.100 -0.075 0.000 0.769 88 G HN 1.231 nan 8.290 nan 0.000 0.507 89 A N -0.458 122.370 122.820 0.013 0.000 2.306 89 A HA 0.736 5.056 4.320 0.000 0.000 0.314 89 A C -0.072 177.548 177.584 0.060 0.000 1.164 89 A CA -0.726 51.388 52.037 0.128 0.000 0.822 89 A CB 0.637 19.862 19.000 0.374 0.000 1.130 89 A HN 0.590 nan 8.150 nan 0.000 0.496 90 Y N 2.629 123.023 120.300 0.157 0.000 2.674 90 Y HA 0.211 4.761 4.550 0.000 0.000 0.354 90 Y C 0.445 176.426 175.900 0.135 0.000 1.089 90 Y CA 0.148 58.330 58.100 0.138 0.000 1.444 90 Y CB -0.180 38.362 38.460 0.138 0.000 1.187 90 Y HN 0.444 nan 8.280 nan 0.000 0.523 91 L N 5.599 126.938 121.223 0.194 0.000 2.601 91 L HA 0.028 4.368 4.340 0.000 0.000 0.277 91 L C -0.112 176.857 176.870 0.165 0.000 1.219 91 L CA 0.789 55.713 54.840 0.140 0.000 0.915 91 L CB -0.132 41.980 42.059 0.088 0.000 1.160 91 L HN 0.555 nan 8.230 nan 0.000 0.494 92 I N 2.769 123.412 120.570 0.122 0.000 2.499 92 I HA 0.136 4.306 4.170 0.000 0.000 0.288 92 I C -0.402 175.729 176.117 0.023 0.000 1.048 92 I CA -0.460 60.913 61.300 0.122 0.000 1.062 92 I CB 2.226 40.313 38.000 0.145 0.000 1.238 92 I HN 0.471 nan 8.210 nan 0.000 0.426 93 D N 6.913 127.309 120.400 -0.007 0.000 2.845 93 D HA 0.185 4.825 4.640 0.000 0.000 0.235 93 D C -0.281 175.888 176.300 -0.217 0.000 1.158 93 D CA 0.029 53.984 54.000 -0.076 0.000 0.990 93 D CB 0.112 40.887 40.800 -0.042 0.000 1.094 93 D HN 0.237 nan 8.370 nan 0.000 0.486 94 R N 0.585 120.952 120.500 -0.222 0.000 2.836 94 R HA 0.279 4.620 4.340 0.000 0.000 0.269 94 R C -0.692 175.546 176.300 -0.104 0.000 1.010 94 R CA -0.832 55.088 56.100 -0.300 0.000 0.930 94 R CB 0.633 30.633 30.300 -0.499 0.000 1.218 94 R HN 0.136 nan 8.270 nan 0.000 0.473 95 D N 2.651 123.029 120.400 -0.036 0.000 2.383 95 D HA 0.086 4.727 4.640 0.000 0.000 0.252 95 D C -1.420 174.981 176.300 0.167 0.000 1.166 95 D CA -1.556 52.502 54.000 0.098 0.000 0.879 95 D CB 1.145 42.073 40.800 0.214 0.000 1.164 95 D HN 0.094 nan 8.370 nan 0.000 0.462 96 P HA -0.052 nan 4.420 nan 0.000 0.235 96 P C 1.132 178.639 177.300 0.345 0.000 1.177 96 P CA 0.692 63.998 63.100 0.342 0.000 0.785 96 P CB -0.030 31.938 31.700 0.446 0.000 0.885 97 T N -4.199 110.435 114.554 0.132 0.000 3.007 97 T HA -0.119 4.231 4.350 0.000 0.000 0.270 97 T C 1.286 175.858 174.700 -0.212 0.000 1.107 97 T CA 0.949 62.998 62.100 -0.085 0.000 1.118 97 T CB -1.093 67.588 68.868 -0.311 0.000 0.889 97 T HN 0.090 nan 8.240 nan 0.000 0.506 98 Y N -1.066 119.341 120.300 0.179 0.000 2.467 98 Y HA 0.441 4.991 4.550 0.000 0.000 0.250 98 Y C 1.533 177.550 175.900 0.195 0.000 1.155 98 Y CA -1.188 57.005 58.100 0.154 0.000 1.249 98 Y CB 0.049 38.582 38.460 0.122 0.000 1.146 98 Y HN 0.277 nan 8.280 nan 0.000 0.524 99 F N 0.137 120.154 119.950 0.112 0.000 2.293 99 F HA 0.057 4.584 4.527 0.000 0.000 0.297 99 F C 2.244 177.963 175.800 -0.135 0.000 1.089 99 F CA 0.939 58.889 58.000 -0.083 0.000 1.377 99 F CB -0.175 38.592 39.000 -0.387 0.000 1.051 99 F HN 0.080 nan 8.300 nan 0.000 0.511 100 G N 1.440 110.191 108.800 -0.082 0.000 2.599 100 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 100 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 100 G C -0.787 174.011 174.900 -0.169 0.000 1.193 100 G CA 1.180 46.223 45.100 -0.095 0.000 0.778 100 G HN 0.291 nan 8.290 nan 0.000 0.589 101 P HA -0.059 nan 4.420 nan 0.000 0.215 101 P C 2.184 179.431 177.300 -0.088 0.000 1.153 101 P CA 1.083 64.166 63.100 -0.029 0.000 0.853 101 P CB -0.172 31.553 31.700 0.042 0.000 0.788 102 V N -0.450 119.373 119.914 -0.152 0.000 2.233 102 V HA -0.249 3.871 4.120 0.000 0.000 0.247 102 V C 2.415 178.324 176.094 -0.308 0.000 1.050 102 V CA 1.826 64.020 62.300 -0.178 0.000 1.010 102 V CB -1.351 30.352 31.823 -0.199 0.000 0.637 102 V HN 0.052 nan 8.190 nan 0.000 0.444 103 L N 0.723 121.542 121.223 -0.673 0.000 2.012 103 L HA -0.180 4.160 4.340 0.000 0.000 0.210 103 L C 2.289 178.953 176.870 -0.343 0.000 1.073 103 L CA 1.981 56.465 54.840 -0.593 0.000 0.748 103 L CB -1.163 40.425 42.059 -0.785 0.000 0.891 103 L HN 0.346 nan 8.230 nan 0.000 0.431 104 N N -1.392 117.135 118.700 -0.288 0.000 2.149 104 N HA -0.285 4.455 4.740 0.000 0.000 0.188 104 N C 1.909 177.119 175.510 -0.500 0.000 1.019 104 N CA 1.744 54.591 53.050 -0.339 0.000 0.857 104 N CB -0.457 37.944 38.487 -0.142 0.000 0.997 104 N HN 0.507 nan 8.380 nan 0.000 0.426 105 Y N 2.029 122.127 120.300 -0.337 0.000 2.128 105 Y HA -0.116 4.434 4.550 0.000 0.000 0.284 105 Y C 2.244 177.994 175.900 -0.250 0.000 1.154 105 Y CA 1.357 59.308 58.100 -0.248 0.000 1.149 105 Y CB -0.561 37.819 38.460 -0.133 0.000 0.976 105 Y HN -0.015 nan 8.280 nan 0.000 0.505 106 L N -0.319 120.704 121.223 -0.334 0.000 2.191 106 L HA -0.186 4.154 4.340 0.000 0.000 0.212 106 L C 2.556 179.221 176.870 -0.341 0.000 1.103 106 L CA 1.145 55.773 54.840 -0.354 0.000 0.769 106 L CB -0.495 41.439 42.059 -0.208 0.000 0.908 106 L HN 0.219 nan 8.230 nan 0.000 0.438 107 R N -0.045 120.233 120.500 -0.369 0.000 2.065 107 R HA -0.120 4.220 4.340 0.000 0.000 0.224 107 R C 1.924 178.071 176.300 -0.255 0.000 1.161 107 R CA 1.848 57.773 56.100 -0.293 0.000 0.923 107 R CB -0.270 29.866 30.300 -0.272 0.000 0.822 107 R HN 0.533 nan 8.270 nan 0.000 0.437 108 H N -2.760 116.233 119.070 -0.128 0.000 2.755 108 H HA 0.418 4.974 4.556 0.000 0.000 0.273 108 H C 0.929 176.182 175.328 -0.124 0.000 1.055 108 H CA 0.221 56.207 56.048 -0.103 0.000 1.191 108 H CB 0.872 30.602 29.762 -0.053 0.000 1.536 108 H HN 0.525 nan 8.280 nan 0.000 0.529 109 G N 0.273 108.943 108.800 -0.217 0.000 2.225 109 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 109 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 109 G C 0.121 175.117 174.900 0.159 0.000 0.988 109 G CA 0.252 45.224 45.100 -0.212 0.000 0.625 109 G HN 0.444 nan 8.290 nan 0.000 0.527 110 K N 0.091 120.688 120.400 0.327 0.000 2.172 110 K HA 0.687 5.007 4.320 0.000 0.000 0.276 110 K C 0.006 176.798 176.600 0.319 0.000 1.013 110 K CA -0.726 55.748 56.287 0.313 0.000 0.913 110 K CB 1.681 34.319 32.500 0.230 0.000 1.055 110 K HN 0.234 nan 8.250 nan 0.000 0.461 111 L N 3.786 125.141 121.223 0.219 0.000 2.319 111 L HA 0.383 4.723 4.340 0.000 0.000 0.280 111 L C -1.179 175.762 176.870 0.118 0.000 1.099 111 L CA -0.043 54.882 54.840 0.141 0.000 0.828 111 L CB 0.797 42.887 42.059 0.052 0.000 1.150 111 L HN 0.362 nan 8.230 nan 0.000 0.442 112 V N 7.139 127.123 119.914 0.117 0.000 2.612 112 V HA 0.463 4.583 4.120 0.000 0.000 0.301 112 V C -0.349 175.789 176.094 0.074 0.000 1.059 112 V CA -0.381 61.974 62.300 0.091 0.000 0.886 112 V CB 1.840 33.725 31.823 0.103 0.000 1.007 112 V HN 0.625 nan 8.190 nan 0.000 0.426 113 I N 4.394 125.000 120.570 0.060 0.000 2.433 113 I HA 0.472 4.642 4.170 0.000 0.000 0.292 113 I C -0.188 175.959 176.117 0.050 0.000 1.001 113 I CA -0.850 60.486 61.300 0.060 0.000 1.119 113 I CB 2.105 40.144 38.000 0.064 0.000 1.289 113 I HN 0.509 nan 8.210 nan 0.000 0.438 114 N N 5.791 124.519 118.700 0.047 0.000 2.454 114 N HA 0.039 4.779 4.740 0.000 0.000 0.254 114 N C 0.899 176.431 175.510 0.036 0.000 1.228 114 N CA 0.020 53.091 53.050 0.036 0.000 0.900 114 N CB 0.827 39.331 38.487 0.028 0.000 1.089 114 N HN 0.493 nan 8.380 nan 0.000 0.449 115 K N 0.808 121.225 120.400 0.029 0.000 2.152 115 K HA -0.185 4.135 4.320 0.000 0.000 0.206 115 K C 0.439 177.058 176.600 0.031 0.000 1.048 115 K CA 1.542 57.846 56.287 0.028 0.000 0.933 115 K CB -0.081 32.432 32.500 0.022 0.000 0.721 115 K HN 0.626 nan 8.250 nan 0.000 0.447 116 D N 0.206 120.623 120.400 0.028 0.000 2.349 116 D HA -0.032 4.608 4.640 0.000 0.000 0.224 116 D C 0.529 176.854 176.300 0.042 0.000 1.029 116 D CA 0.044 54.061 54.000 0.029 0.000 0.879 116 D CB -0.093 40.718 40.800 0.018 0.000 0.906 116 D HN -0.073 nan 8.370 nan 0.000 0.528 117 L N 0.610 121.865 121.223 0.054 0.000 2.421 117 L HA 0.593 4.933 4.340 0.000 0.000 0.263 117 L C -0.190 176.759 176.870 0.131 0.000 1.122 117 L CA -0.961 53.934 54.840 0.090 0.000 0.804 117 L CB 1.319 43.431 42.059 0.088 0.000 1.150 117 L HN 0.085 nan 8.230 nan 0.000 0.457 118 A N 2.187 125.143 122.820 0.226 0.000 2.273 118 A HA 0.449 4.769 4.320 0.000 0.000 0.315 118 A C 0.743 178.412 177.584 0.141 0.000 1.256 118 A CA -0.567 51.572 52.037 0.169 0.000 0.851 118 A CB 0.281 19.375 19.000 0.157 0.000 1.172 118 A HN 0.782 nan 8.150 nan 0.000 0.508 119 E N 2.479 122.725 120.200 0.078 0.000 2.267 119 E HA -0.242 4.108 4.350 0.000 0.000 0.197 119 E C 0.633 177.230 176.600 -0.004 0.000 0.998 119 E CA 1.430 57.858 56.400 0.048 0.000 0.830 119 E CB -0.106 29.612 29.700 0.031 0.000 0.751 119 E HN 0.786 nan 8.360 nan 0.000 0.491 120 E N 1.199 121.381 120.200 -0.030 0.000 2.058 120 E HA -0.117 4.233 4.350 0.000 0.000 0.194 120 E C 2.194 178.682 176.600 -0.187 0.000 0.997 120 E CA 1.542 57.894 56.400 -0.081 0.000 0.801 120 E CB -0.810 28.847 29.700 -0.071 0.000 0.746 120 E HN 0.481 nan 8.360 nan 0.000 0.450 121 G N 0.137 108.727 108.800 -0.350 0.000 2.418 121 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 121 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 121 G C 1.735 176.361 174.900 -0.455 0.000 1.158 121 G CA 1.022 45.552 45.100 -0.950 0.000 0.771 121 G HN 0.209 nan 8.290 nan 0.000 0.545 122 V N 0.910 120.778 119.914 -0.077 0.000 2.343 122 V HA -0.136 3.984 4.120 0.000 0.000 0.247 122 V C 2.683 178.796 176.094 0.030 0.000 1.051 122 V CA 1.638 63.985 62.300 0.079 0.000 1.036 122 V CB -0.474 31.413 31.823 0.106 0.000 0.654 122 V HN 0.394 nan 8.190 nan 0.000 0.451 123 L N 0.126 121.338 121.223 -0.018 0.000 2.012 123 L HA -0.166 4.174 4.340 0.000 0.000 0.210 123 L C 2.464 179.331 176.870 -0.006 0.000 1.073 123 L CA 2.033 56.865 54.840 -0.014 0.000 0.748 123 L CB -0.736 41.305 42.059 -0.030 0.000 0.891 123 L HN 0.246 nan 8.230 nan 0.000 0.431 124 E N -0.038 120.133 120.200 -0.048 0.000 2.031 124 E HA -0.201 4.149 4.350 0.000 0.000 0.193 124 E C 2.149 178.767 176.600 0.029 0.000 0.994 124 E CA 1.410 57.788 56.400 -0.038 0.000 0.800 124 E CB -0.234 29.398 29.700 -0.113 0.000 0.752 124 E HN 0.603 nan 8.360 nan 0.000 0.447 125 E N 0.652 120.888 120.200 0.060 0.000 2.051 125 E HA -0.127 4.223 4.350 0.000 0.000 0.192 125 E C 2.084 178.872 176.600 0.314 0.000 0.991 125 E CA 0.979 57.491 56.400 0.186 0.000 0.799 125 E CB -0.406 29.509 29.700 0.359 0.000 0.748 125 E HN 0.200 nan 8.360 nan 0.000 0.449 126 A N 1.548 124.517 122.820 0.248 0.000 1.958 126 A HA -0.285 4.035 4.320 0.000 0.000 0.221 126 A C 2.027 179.723 177.584 0.185 0.000 1.178 126 A CA 2.066 54.230 52.037 0.212 0.000 0.642 126 A CB -0.555 18.492 19.000 0.079 0.000 0.816 126 A HN 0.288 nan 8.150 nan 0.000 0.453 127 E N -1.883 118.397 120.200 0.133 0.000 2.076 127 E HA -0.069 4.281 4.350 0.000 0.000 0.190 127 E C 1.763 178.424 176.600 0.102 0.000 0.979 127 E CA 0.957 57.412 56.400 0.092 0.000 0.807 127 E CB -0.238 29.495 29.700 0.055 0.000 0.761 127 E HN 0.710 nan 8.360 nan 0.000 0.454 128 F N 0.532 120.450 119.950 -0.054 0.000 2.102 128 F HA -0.239 4.288 4.527 0.000 0.000 0.298 128 F C 1.632 177.403 175.800 -0.047 0.000 1.105 128 F CA 1.564 59.471 58.000 -0.155 0.000 1.239 128 F CB -0.137 38.653 39.000 -0.350 0.000 0.991 128 F HN 0.002 nan 8.300 nan 0.000 0.474 129 Y N 0.143 120.692 120.300 0.415 0.000 2.561 129 Y HA -0.017 4.533 4.550 0.000 0.000 0.291 129 Y C 0.956 176.972 175.900 0.194 0.000 1.141 129 Y CA 0.796 59.112 58.100 0.360 0.000 1.303 129 Y CB -0.674 37.949 38.460 0.271 0.000 1.015 129 Y HN 0.172 nan 8.280 nan 0.000 0.547 130 N N 1.296 120.141 118.700 0.241 0.000 2.621 130 N HA -0.217 4.524 4.740 0.000 0.000 0.269 130 N C -1.202 174.380 175.510 0.120 0.000 1.154 130 N CA 0.172 53.303 53.050 0.135 0.000 0.696 130 N CB -1.108 37.440 38.487 0.101 0.000 0.878 130 N HN 0.401 nan 8.380 nan 0.000 0.550 131 I N 2.579 123.213 120.570 0.106 0.000 2.668 131 I HA 0.071 4.241 4.170 0.000 0.000 0.276 131 I C 1.828 177.959 176.117 0.023 0.000 1.139 131 I CA -0.530 60.819 61.300 0.081 0.000 1.133 131 I CB 0.949 39.015 38.000 0.111 0.000 1.327 131 I HN 0.348 nan 8.210 nan 0.000 0.520 132 T N 0.253 114.820 114.554 0.021 0.000 2.592 132 T HA -0.287 4.063 4.350 0.000 0.000 0.267 132 T C 1.998 176.683 174.700 -0.026 0.000 1.060 132 T CA 2.266 64.365 62.100 -0.001 0.000 1.167 132 T CB -0.698 68.172 68.868 0.003 0.000 0.863 132 T HN 0.587 nan 8.240 nan 0.000 0.431 133 S N 2.184 117.880 115.700 -0.007 0.000 2.419 133 S HA -0.055 4.415 4.470 0.000 0.000 0.235 133 S C 1.957 176.457 174.600 -0.167 0.000 1.019 133 S CA 1.165 59.354 58.200 -0.017 0.000 0.982 133 S CB -0.809 62.449 63.200 0.097 0.000 0.789 133 S HN 0.433 nan 8.310 nan 0.000 0.490 134 L N 1.823 122.851 121.223 -0.325 0.000 2.034 134 L HA 0.205 4.545 4.340 0.000 0.000 0.203 134 L C 2.214 178.927 176.870 -0.261 0.000 1.074 134 L CA 1.340 55.833 54.840 -0.578 0.000 0.748 134 L CB -0.657 40.991 42.059 -0.685 0.000 0.905 134 L HN 0.269 nan 8.230 nan 0.000 0.439 135 I N 0.028 120.515 120.570 -0.138 0.000 2.143 135 I HA -0.425 3.745 4.170 0.000 0.000 0.245 135 I C 2.625 178.702 176.117 -0.068 0.000 1.068 135 I CA 2.010 63.269 61.300 -0.069 0.000 1.326 135 I CB -0.715 37.267 38.000 -0.030 0.000 1.028 135 I HN 0.389 nan 8.210 nan 0.000 0.412 136 K N 1.430 121.787 120.400 -0.070 0.000 2.020 136 K HA -0.211 4.109 4.320 0.000 0.000 0.212 136 K C 2.188 178.755 176.600 -0.055 0.000 1.050 136 K CA 1.697 57.953 56.287 -0.051 0.000 0.929 136 K CB -0.187 32.289 32.500 -0.040 0.000 0.714 136 K HN 0.311 nan 8.250 nan 0.000 0.443 137 L N 0.737 121.908 121.223 -0.087 0.000 2.131 137 L HA -0.183 4.157 4.340 0.000 0.000 0.210 137 L C 2.437 179.275 176.870 -0.054 0.000 1.092 137 L CA 0.867 55.664 54.840 -0.071 0.000 0.759 137 L CB -0.443 41.551 42.059 -0.107 0.000 0.903 137 L HN 0.094 nan 8.230 nan 0.000 0.435 138 V N -0.011 119.864 119.914 -0.065 0.000 2.270 138 V HA -0.270 3.850 4.120 0.000 0.000 0.245 138 V C 2.415 178.496 176.094 -0.022 0.000 1.043 138 V CA 1.695 63.972 62.300 -0.038 0.000 1.014 138 V CB -0.529 31.272 31.823 -0.036 0.000 0.645 138 V HN 0.416 nan 8.190 nan 0.000 0.447 139 K N -0.095 120.291 120.400 -0.023 0.000 2.281 139 K HA -0.192 4.128 4.320 0.000 0.000 0.203 139 K C 1.773 178.366 176.600 -0.011 0.000 1.046 139 K CA 1.456 57.734 56.287 -0.015 0.000 0.938 139 K CB -0.291 32.200 32.500 -0.015 0.000 0.737 139 K HN 0.520 nan 8.250 nan 0.000 0.458 140 D N 0.955 121.347 120.400 -0.012 0.000 2.097 140 D HA -0.141 4.499 4.640 0.000 0.000 0.197 140 D C 1.803 178.102 176.300 -0.002 0.000 0.984 140 D CA 1.127 55.123 54.000 -0.007 0.000 0.826 140 D CB -0.026 40.770 40.800 -0.007 0.000 0.973 140 D HN -0.014 nan 8.370 nan 0.000 0.460 141 K N 0.875 121.274 120.400 -0.002 0.000 2.103 141 K HA -0.047 4.273 4.320 0.000 0.000 0.207 141 K C 2.067 178.671 176.600 0.006 0.000 1.048 141 K CA 0.686 56.976 56.287 0.005 0.000 0.930 141 K CB -0.345 32.160 32.500 0.008 0.000 0.716 141 K HN 0.132 nan 8.250 nan 0.000 0.444 142 I N -0.146 120.426 120.570 0.003 0.000 2.133 142 I HA -0.269 3.901 4.170 0.000 0.000 0.238 142 I C 2.224 178.342 176.117 0.003 0.000 1.074 142 I CA 1.389 62.691 61.300 0.003 0.000 1.342 142 I CB -0.213 37.786 38.000 -0.001 0.000 1.053 142 I HN 0.131 nan 8.210 nan 0.000 0.404 143 R N 0.389 120.890 120.500 0.001 0.000 2.148 143 R HA -0.165 4.175 4.340 0.000 0.000 0.227 143 R C 2.197 178.499 176.300 0.003 0.000 1.103 143 R CA 0.978 57.079 56.100 0.001 0.000 0.983 143 R CB -0.217 30.083 30.300 -0.001 0.000 0.874 143 R HN 0.404 nan 8.270 nan 0.000 0.451 144 E N 1.143 121.345 120.200 0.004 0.000 2.051 144 E HA -0.228 4.122 4.350 0.000 0.000 0.192 144 E C 1.594 178.198 176.600 0.007 0.000 0.991 144 E CA 1.414 57.817 56.400 0.005 0.000 0.799 144 E CB 0.146 29.849 29.700 0.006 0.000 0.748 144 E HN 0.237 nan 8.360 nan 0.000 0.449 145 R N 0.077 120.582 120.500 0.009 0.000 2.313 145 R HA 0.059 4.399 4.340 0.000 0.000 0.199 145 R C 0.983 177.288 176.300 0.009 0.000 0.958 145 R CA 0.935 57.041 56.100 0.010 0.000 1.047 145 R CB 0.138 30.446 30.300 0.013 0.000 0.955 145 R HN 0.052 nan 8.270 nan 0.000 0.481 146 D N 0.200 120.604 120.400 0.008 0.000 2.262 146 D HA -0.047 4.593 4.640 0.000 0.000 0.212 146 D C 1.334 177.638 176.300 0.006 0.000 0.964 146 D CA 1.513 55.517 54.000 0.007 0.000 0.875 146 D CB 0.186 40.988 40.800 0.004 0.000 0.996 146 D HN 0.384 nan 8.370 nan 0.000 0.497 147 S N -0.344 115.360 115.700 0.006 0.000 2.561 147 S HA -0.000 4.470 4.470 0.000 0.000 0.225 147 S C 1.642 176.247 174.600 0.009 0.000 0.977 147 S CA 0.380 58.584 58.200 0.007 0.000 0.926 147 S CB 0.265 63.469 63.200 0.006 0.000 0.769 147 S HN 0.088 nan 8.310 nan 0.000 0.533 148 K N 1.033 121.439 120.400 0.010 0.000 2.168 148 K HA 0.058 4.378 4.320 0.000 0.000 0.201 148 K C 1.915 178.522 176.600 0.011 0.000 1.049 148 K CA 1.032 57.325 56.287 0.011 0.000 0.974 148 K CB -0.293 32.214 32.500 0.011 0.000 0.792 148 K HN 0.306 nan 8.250 nan 0.000 0.463 149 T N 0.644 115.204 114.554 0.010 0.000 2.595 149 T HA -0.055 4.295 4.350 0.000 0.000 0.264 149 T C 0.557 175.263 174.700 0.009 0.000 1.058 149 T CA 1.217 63.323 62.100 0.010 0.000 1.166 149 T CB -0.056 68.818 68.868 0.009 0.000 0.863 149 T HN 0.080 nan 8.240 nan 0.000 0.415 150 S N 1.764 117.468 115.700 0.008 0.000 2.530 150 S HA 0.586 5.056 4.470 0.000 0.000 0.322 150 S C -0.700 173.903 174.600 0.005 0.000 1.085 150 S CA -0.783 57.420 58.200 0.006 0.000 1.096 150 S CB 1.859 65.061 63.200 0.004 0.000 0.988 150 S HN 0.265 nan 8.310 nan 0.000 0.466 151 Q N 2.227 122.030 119.800 0.005 0.000 2.435 151 Q HA 0.360 4.700 4.340 0.000 0.000 0.282 151 Q C -1.527 174.473 176.000 -0.001 0.000 1.020 151 Q CA -0.581 55.224 55.803 0.004 0.000 0.820 151 Q CB 2.018 30.761 28.738 0.008 0.000 1.436 151 Q HN 0.470 nan 8.270 nan 0.000 0.395 152 V N 4.217 124.128 119.914 -0.006 0.000 2.585 152 V HA 0.155 4.275 4.120 0.000 0.000 0.296 152 V C -1.800 174.282 176.094 -0.019 0.000 1.035 152 V CA -0.665 61.627 62.300 -0.013 0.000 1.084 152 V CB 0.407 32.220 31.823 -0.016 0.000 0.953 152 V HN 0.691 nan 8.190 nan 0.000 0.483 153 P HA -0.069 nan 4.420 nan 0.000 0.274 153 P C -0.438 176.829 177.300 -0.056 0.000 1.209 153 P CA 0.190 63.269 63.100 -0.036 0.000 0.790 153 P CB 0.057 31.727 31.700 -0.049 0.000 0.834 154 V N -1.296 118.579 119.914 -0.065 0.000 2.614 154 V HA 0.259 4.379 4.120 0.000 0.000 0.291 154 V C 0.268 176.293 176.094 -0.115 0.000 1.049 154 V CA -0.467 61.785 62.300 -0.081 0.000 1.038 154 V CB 0.254 32.058 31.823 -0.031 0.000 0.980 154 V HN 0.283 nan 8.190 nan 0.000 0.481 155 K N 3.680 124.031 120.400 -0.081 0.000 2.248 155 K HA 0.447 4.767 4.320 0.000 0.000 0.281 155 K C -0.555 176.076 176.600 0.052 0.000 1.054 155 K CA -0.496 55.757 56.287 -0.056 0.000 0.903 155 K CB 0.499 32.968 32.500 -0.052 0.000 1.077 155 K HN 0.778 nan 8.250 nan 0.000 0.474 156 H N 0.356 119.335 119.070 -0.151 0.000 2.505 156 H HA 0.482 5.038 4.556 0.000 0.000 0.358 156 H C -0.230 174.902 175.328 -0.327 0.000 1.304 156 H CA -0.910 54.969 56.048 -0.282 0.000 1.393 156 H CB 1.032 30.602 29.762 -0.319 0.000 1.591 156 H HN 0.162 nan 8.280 nan 0.000 0.595 157 V N 0.779 120.444 119.914 -0.415 0.000 3.012 157 V HA 0.296 4.416 4.120 0.000 0.000 0.307 157 V C -1.269 174.577 176.094 -0.412 0.000 1.166 157 V CA -0.685 61.451 62.300 -0.273 0.000 0.974 157 V CB 1.982 33.729 31.823 -0.127 0.000 1.040 157 V HN 0.600 nan 8.190 nan 0.000 0.428 158 Y N 2.206 122.647 120.300 0.235 0.000 2.659 158 Y HA 0.885 5.435 4.550 0.000 0.000 0.333 158 Y C 0.185 176.207 175.900 0.204 0.000 1.064 158 Y CA -1.052 57.196 58.100 0.247 0.000 1.141 158 Y CB 2.000 40.534 38.460 0.124 0.000 1.316 158 Y HN 0.505 nan 8.280 nan 0.000 0.509 159 R N -0.226 120.437 120.500 0.270 0.000 2.644 159 R HA 0.623 4.963 4.340 0.000 0.000 0.257 159 R C -2.490 173.805 176.300 -0.010 0.000 1.082 159 R CA -0.558 55.551 56.100 0.015 0.000 0.927 159 R CB 1.852 31.966 30.300 -0.311 0.000 1.258 159 R HN 0.465 nan 8.270 nan 0.000 0.459 160 V N 5.330 125.223 119.914 -0.035 0.000 2.350 160 V HA 0.392 4.512 4.120 0.000 0.000 0.285 160 V C -0.501 175.561 176.094 -0.054 0.000 1.014 160 V CA -0.715 61.565 62.300 -0.033 0.000 0.831 160 V CB 1.261 33.073 31.823 -0.018 0.000 1.000 160 V HN 0.501 nan 8.190 nan 0.000 0.433 161 L N 4.970 126.159 121.223 -0.057 0.000 2.439 161 L HA 0.618 4.958 4.340 0.000 0.000 0.259 161 L C 0.254 177.121 176.870 -0.005 0.000 1.129 161 L CA 0.190 55.000 54.840 -0.050 0.000 0.803 161 L CB 1.185 43.210 42.059 -0.057 0.000 1.161 161 L HN 0.835 nan 8.230 nan 0.000 0.462 162 Q N 0.817 120.619 119.800 0.002 0.000 2.377 162 Q HA 0.759 5.099 4.340 0.000 0.000 0.279 162 Q C -1.300 174.724 176.000 0.040 0.000 1.049 162 Q CA -0.964 54.859 55.803 0.033 0.000 0.825 162 Q CB 2.138 30.886 28.738 0.016 0.000 1.401 162 Q HN 0.726 nan 8.270 nan 0.000 0.404 163 C N -0.607 118.743 119.300 0.083 0.000 3.302 163 C HA 0.470 4.930 4.460 0.000 0.000 0.347 163 C C -0.688 174.380 174.990 0.130 0.000 1.218 163 C CA -0.858 58.204 59.018 0.074 0.000 1.234 163 C CB 1.744 29.509 27.740 0.041 0.000 1.551 163 C HN 0.929 nan 8.230 nan 0.000 0.501 164 Q N 1.545 121.399 119.800 0.089 0.000 2.614 164 Q HA 0.084 4.424 4.340 0.000 0.000 0.244 164 Q C 1.581 177.681 176.000 0.166 0.000 1.097 164 Q CA 0.987 56.857 55.803 0.112 0.000 0.986 164 Q CB 0.588 29.358 28.738 0.054 0.000 1.308 164 Q HN 0.977 nan 8.270 nan 0.000 0.546 165 E N 0.537 120.865 120.200 0.214 0.000 2.049 165 E HA -0.285 4.065 4.350 0.000 0.000 0.198 165 E C 1.172 177.780 176.600 0.015 0.000 1.007 165 E CA 1.978 58.493 56.400 0.192 0.000 0.809 165 E CB -0.175 29.645 29.700 0.200 0.000 0.749 165 E HN 0.605 nan 8.360 nan 0.000 0.450 166 E N 1.457 121.670 120.200 0.021 0.000 2.072 166 E HA -0.152 4.198 4.350 0.000 0.000 0.191 166 E C 1.461 178.043 176.600 -0.029 0.000 0.985 166 E CA 1.425 57.820 56.400 -0.009 0.000 0.801 166 E CB -0.193 29.507 29.700 0.001 0.000 0.750 166 E HN 0.460 nan 8.360 nan 0.000 0.452 167 E N 0.621 120.810 120.200 -0.019 0.000 2.382 167 E HA -0.041 4.309 4.350 0.000 0.000 0.190 167 E C 0.938 177.506 176.600 -0.053 0.000 1.125 167 E CA -0.203 56.182 56.400 -0.026 0.000 0.929 167 E CB 0.036 29.731 29.700 -0.009 0.000 1.053 167 E HN 0.099 nan 8.360 nan 0.000 0.475 168 L N 0.385 121.551 121.223 -0.096 0.000 2.044 168 L HA -0.098 4.242 4.340 0.000 0.000 0.205 168 L C 2.173 178.974 176.870 -0.115 0.000 1.075 168 L CA 1.863 56.608 54.840 -0.158 0.000 0.747 168 L CB -0.644 41.247 42.059 -0.281 0.000 0.903 168 L HN 0.059 nan 8.230 nan 0.000 0.435 169 T N -0.777 113.720 114.554 -0.094 0.000 2.867 169 T HA -0.180 4.170 4.350 0.000 0.000 0.268 169 T C 1.727 176.396 174.700 -0.051 0.000 1.057 169 T CA 1.159 63.216 62.100 -0.072 0.000 1.136 169 T CB -0.071 68.761 68.868 -0.059 0.000 0.874 169 T HN 0.459 nan 8.240 nan 0.000 0.466 170 Q N 0.273 120.046 119.800 -0.044 0.000 2.230 170 Q HA 0.044 4.384 4.340 0.000 0.000 0.202 170 Q C 2.233 178.216 176.000 -0.028 0.000 0.963 170 Q CA 0.918 56.703 55.803 -0.031 0.000 0.866 170 Q CB -0.312 28.410 28.738 -0.025 0.000 0.931 170 Q HN 0.566 nan 8.270 nan 0.000 0.452 171 M N 0.761 120.341 119.600 -0.034 0.000 2.098 171 M HA -0.140 4.340 4.480 0.000 0.000 0.262 171 M C 2.146 178.437 176.300 -0.014 0.000 1.072 171 M CA 1.485 56.771 55.300 -0.024 0.000 1.133 171 M CB -0.036 32.552 32.600 -0.020 0.000 1.344 171 M HN 0.115 nan 8.290 nan 0.000 0.414 172 V N -2.275 117.627 119.914 -0.019 0.000 2.295 172 V HA -0.151 3.969 4.120 0.000 0.000 0.246 172 V C 2.241 178.330 176.094 -0.008 0.000 1.049 172 V CA 2.221 64.515 62.300 -0.009 0.000 1.024 172 V CB -1.779 30.017 31.823 -0.045 0.000 0.648 172 V HN 0.634 nan 8.190 nan 0.000 0.447 173 S N 0.906 116.594 115.700 -0.019 0.000 2.465 173 S HA -0.134 4.336 4.470 0.000 0.000 0.241 173 S C 1.631 176.228 174.600 -0.004 0.000 1.000 173 S CA 1.873 60.064 58.200 -0.014 0.000 0.964 173 S CB -0.603 62.585 63.200 -0.020 0.000 0.763 173 S HN 1.012 nan 8.310 nan 0.000 0.512 174 T N -2.307 112.245 114.554 -0.003 0.000 3.275 174 T HA 0.406 4.756 4.350 0.000 0.000 0.298 174 T C 0.189 174.893 174.700 0.007 0.000 0.988 174 T CA -0.392 61.709 62.100 0.001 0.000 0.936 174 T CB -0.260 68.603 68.868 -0.008 0.000 1.159 174 T HN 0.141 nan 8.240 nan 0.000 0.519 175 M N 2.792 122.403 119.600 0.018 0.000 2.248 175 M HA 0.192 4.672 4.480 0.000 0.000 0.343 175 M C 0.725 177.070 176.300 0.076 0.000 1.243 175 M CA 0.222 55.541 55.300 0.032 0.000 1.025 175 M CB 0.573 33.217 32.600 0.075 0.000 1.759 175 M HN 0.328 nan 8.290 nan 0.000 0.452 176 S N 2.258 118.013 115.700 0.092 0.000 2.576 176 S HA -0.065 4.405 4.470 0.000 0.000 0.272 176 S C 0.963 175.733 174.600 0.284 0.000 1.352 176 S CA -0.207 58.112 58.200 0.199 0.000 1.021 176 S CB 0.674 64.032 63.200 0.264 0.000 0.887 176 S HN 0.896 nan 8.310 nan 0.000 0.542 177 D N 2.791 123.305 120.400 0.190 0.000 2.204 177 D HA -0.156 4.484 4.640 0.000 0.000 0.189 177 D C 1.514 177.868 176.300 0.089 0.000 1.006 177 D CA 2.193 56.260 54.000 0.112 0.000 0.855 177 D CB -0.651 40.188 40.800 0.064 0.000 0.946 177 D HN 0.633 nan 8.370 nan 0.000 0.448 178 G N -1.955 106.868 108.800 0.038 0.000 3.371 178 G HA2 0.204 4.165 3.960 0.000 0.000 0.248 178 G HA3 0.204 4.165 3.960 0.000 0.000 0.248 178 G C -0.590 174.173 174.900 -0.229 0.000 1.161 178 G CA -0.530 44.485 45.100 -0.142 0.000 0.796 178 G HN 0.124 nan 8.290 nan 0.000 0.539 179 W N 1.464 122.756 121.300 -0.012 0.000 2.433 179 W HA 0.569 5.229 4.660 0.000 0.000 0.315 179 W C -0.076 176.450 176.519 0.011 0.000 1.087 179 W CA -0.993 56.342 57.345 -0.016 0.000 1.205 179 W CB 1.382 30.841 29.460 -0.002 0.000 1.288 179 W HN -0.282 nan 8.180 nan 0.000 0.504 180 K N 3.043 123.567 120.400 0.207 0.000 2.118 180 K HA 0.314 4.634 4.320 0.000 0.000 0.267 180 K C -0.759 175.985 176.600 0.240 0.000 0.991 180 K CA -1.265 55.129 56.287 0.179 0.000 0.916 180 K CB 0.656 33.206 32.500 0.084 0.000 1.041 180 K HN 0.400 nan 8.250 nan 0.000 0.455 181 F N 3.151 123.162 119.950 0.102 0.000 2.506 181 F HA -0.005 4.522 4.527 0.000 0.000 0.371 181 F C 1.135 176.996 175.800 0.103 0.000 1.078 181 F CA 0.378 58.434 58.000 0.093 0.000 1.195 181 F CB 0.580 39.617 39.000 0.062 0.000 1.099 181 F HN 0.477 nan 8.300 nan 0.000 0.548 182 E N 3.285 123.202 120.200 -0.473 0.000 2.057 182 E HA 0.001 4.351 4.350 0.000 0.000 0.191 182 E C -0.146 176.049 176.600 -0.674 0.000 0.959 182 E CA 0.573 56.765 56.400 -0.347 0.000 0.828 182 E CB -0.011 29.629 29.700 -0.100 0.000 0.800 182 E HN 0.755 nan 8.360 nan 0.000 0.460 183 Q N -0.219 119.009 119.800 -0.953 0.000 2.472 183 Q HA 0.420 4.760 4.340 0.000 0.000 0.281 183 Q C -2.034 173.721 176.000 -0.408 0.000 0.997 183 Q CA -0.567 54.886 55.803 -0.584 0.000 0.828 183 Q CB 1.641 30.261 28.738 -0.198 0.000 1.443 183 Q HN 0.102 nan 8.270 nan 0.000 0.390 184 L N 3.076 124.349 121.223 0.083 0.000 2.349 184 L HA 0.645 4.985 4.340 0.000 0.000 0.278 184 L C -1.832 175.170 176.870 0.221 0.000 0.996 184 L CA -0.440 54.556 54.840 0.260 0.000 0.825 184 L CB 1.929 44.288 42.059 0.501 0.000 1.243 184 L HN 0.467 nan 8.230 nan 0.000 0.412 185 V N 3.830 123.852 119.914 0.181 0.000 2.398 185 V HA 0.485 4.605 4.120 0.000 0.000 0.286 185 V C 0.265 176.418 176.094 0.099 0.000 1.026 185 V CA -0.479 61.889 62.300 0.114 0.000 0.868 185 V CB 1.623 33.467 31.823 0.034 0.000 0.982 185 V HN 0.850 nan 8.190 nan 0.000 0.443 186 S N 4.325 120.024 115.700 -0.002 0.000 2.523 186 S HA 0.406 4.876 4.470 0.000 0.000 0.275 186 S C 0.722 175.135 174.600 -0.312 0.000 1.281 186 S CA -0.431 57.540 58.200 -0.381 0.000 1.050 186 S CB 0.453 63.517 63.200 -0.227 0.000 0.937 186 S HN 0.605 nan 8.310 nan 0.000 0.492 187 I N 3.910 124.226 120.570 -0.424 0.000 3.793 187 I HA 0.197 4.367 4.170 0.000 0.000 0.315 187 I C 1.471 177.473 176.117 -0.191 0.000 1.275 187 I CA 0.337 61.496 61.300 -0.236 0.000 1.214 187 I CB -0.376 37.506 38.000 -0.197 0.000 1.018 187 I HN 1.011 nan 8.210 nan 0.000 0.439 188 G N 1.943 110.608 108.800 -0.226 0.000 2.351 188 G HA2 -0.254 3.706 3.960 0.000 0.000 0.297 188 G HA3 -0.254 3.706 3.960 0.000 0.000 0.297 188 G C 0.216 175.041 174.900 -0.126 0.000 1.054 188 G CA 0.200 45.216 45.100 -0.141 0.000 1.123 188 G HN 0.327 nan 8.290 nan 0.000 0.512 189 S N -0.473 115.125 115.700 -0.170 0.000 2.571 189 S HA 0.348 4.818 4.470 0.000 0.000 0.298 189 S C 0.882 175.375 174.600 -0.179 0.000 1.280 189 S CA 0.822 58.924 58.200 -0.164 0.000 1.052 189 S CB 1.346 64.442 63.200 -0.173 0.000 0.799 189 S HN 0.978 nan 8.310 nan 0.000 0.501 190 S N 0.483 116.081 115.700 -0.169 0.000 2.621 190 S HA 0.497 4.967 4.470 0.000 0.000 0.302 190 S C -0.327 174.142 174.600 -0.219 0.000 1.093 190 S CA -0.697 57.427 58.200 -0.127 0.000 1.017 190 S CB 0.399 63.586 63.200 -0.023 0.000 1.077 190 S HN 0.618 nan 8.310 nan 0.000 0.517 191 Y N 1.397 121.703 120.300 0.009 0.000 2.495 191 Y HA 0.298 4.848 4.550 0.000 0.000 0.293 191 Y C 1.035 176.958 175.900 0.039 0.000 1.186 191 Y CA -0.429 57.684 58.100 0.020 0.000 1.266 191 Y CB -0.104 38.364 38.460 0.014 0.000 1.101 191 Y HN 0.435 nan 8.280 nan 0.000 0.517 192 N N 0.421 119.200 118.700 0.131 0.000 2.518 192 N HA -0.087 4.653 4.740 0.000 0.000 0.266 192 N C -0.491 175.116 175.510 0.162 0.000 1.196 192 N CA -0.139 52.988 53.050 0.127 0.000 0.947 192 N CB 0.382 38.914 38.487 0.075 0.000 1.098 192 N HN 0.144 nan 8.380 nan 0.000 0.450 193 Y N 1.165 121.483 120.300 0.030 0.000 2.497 193 Y HA 0.206 4.756 4.550 0.000 0.000 0.334 193 Y C 1.571 177.477 175.900 0.011 0.000 1.199 193 Y CA 1.041 59.154 58.100 0.020 0.000 1.425 193 Y CB 0.048 38.519 38.460 0.018 0.000 1.291 193 Y HN 0.850 nan 8.280 nan 0.000 0.562 194 G N 4.211 112.789 108.800 -0.370 0.000 5.266 194 G HA2 -0.467 3.493 3.960 0.000 0.000 0.262 194 G HA3 -0.467 3.493 3.960 0.000 0.000 0.262 194 G C 0.916 175.732 174.900 -0.139 0.000 1.359 194 G CA 0.583 45.474 45.100 -0.349 0.000 0.955 194 G HN 0.815 nan 8.290 nan 0.000 0.754 195 N N 3.898 122.549 118.700 -0.083 0.000 2.952 195 N HA 0.123 4.863 4.740 0.000 0.000 0.289 195 N C 0.898 176.390 175.510 -0.030 0.000 1.407 195 N CA 1.385 54.408 53.050 -0.045 0.000 1.061 195 N CB -0.768 37.704 38.487 -0.025 0.000 1.397 195 N HN 0.840 nan 8.380 nan 0.000 0.568 199 A N 1.906 124.719 122.820 -0.012 0.000 3.495 199 A HA -0.103 4.217 4.320 0.000 0.000 0.252 199 A C 0.275 177.841 177.584 -0.030 0.000 1.254 199 A CA 0.490 52.522 52.037 -0.008 0.000 0.747 199 A CB -1.697 17.291 19.000 -0.020 0.000 1.036 199 A HN 0.839 nan 8.150 nan 0.000 0.403 200 E N -0.690 119.511 120.200 0.001 0.000 2.230 200 E HA 0.199 4.549 4.350 0.000 0.000 0.192 200 E C -0.028 176.414 176.600 -0.264 0.000 0.987 200 E CA 1.002 57.354 56.400 -0.081 0.000 0.841 200 E CB 0.230 29.959 29.700 0.048 0.000 0.783 200 E HN 0.745 nan 8.360 nan 0.000 0.481 201 F N 0.130 120.075 119.950 -0.009 0.000 2.578 201 F HA 0.406 4.933 4.527 0.000 0.000 0.311 201 F C -0.537 175.264 175.800 0.001 0.000 1.094 201 F CA -0.798 57.204 58.000 0.004 0.000 0.923 201 F CB 1.634 40.644 39.000 0.015 0.000 1.230 201 F HN -0.252 nan 8.300 nan 0.000 0.450 202 L N 2.479 123.809 121.223 0.178 0.000 2.342 202 L HA 0.657 4.997 4.340 0.000 0.000 0.271 202 L C -1.146 175.793 176.870 0.114 0.000 1.008 202 L CA -0.817 54.083 54.840 0.100 0.000 0.818 202 L CB 2.118 44.197 42.059 0.034 0.000 1.296 202 L HN 0.641 nan 8.230 nan 0.000 0.427 203 C N 3.028 122.365 119.300 0.061 0.000 2.432 203 C HA 0.621 5.081 4.460 0.000 0.000 0.334 203 C C -0.218 174.751 174.990 -0.036 0.000 1.155 203 C CA -0.425 58.616 59.018 0.038 0.000 1.335 203 C CB 0.908 28.706 27.740 0.098 0.000 1.964 203 C HN 0.532 nan 8.230 nan 0.000 0.444 204 V N 6.171 126.023 119.914 -0.103 0.000 2.567 204 V HA 0.752 4.872 4.120 0.000 0.000 0.289 204 V C 0.169 176.217 176.094 -0.077 0.000 1.049 204 V CA -0.075 62.182 62.300 -0.071 0.000 0.969 204 V CB 1.521 33.295 31.823 -0.082 0.000 0.995 204 V HN 0.751 nan 8.190 nan 0.000 0.471 205 V N 3.434 123.392 119.914 0.074 0.000 3.178 205 V HA 0.885 5.005 4.120 0.000 0.000 0.302 205 V C -0.641 175.683 176.094 0.383 0.000 1.262 205 V CA 0.235 62.623 62.300 0.147 0.000 1.030 205 V CB 2.906 34.762 31.823 0.055 0.000 1.074 205 V HN 1.179 nan 8.190 nan 0.000 0.438 206 S N 3.676 119.657 115.700 0.467 0.000 2.625 206 S HA 0.862 5.332 4.470 0.000 0.000 0.271 206 S C -1.245 173.293 174.600 -0.103 0.000 1.161 206 S CA -0.639 57.681 58.200 0.200 0.000 0.820 206 S CB 2.249 65.399 63.200 -0.083 0.000 1.137 206 S HN 1.188 nan 8.310 nan 0.000 0.470 207 K N 0.359 120.407 120.400 -0.587 0.000 2.583 207 K HA 0.361 4.681 4.320 0.000 0.000 0.260 207 K C -1.294 174.903 176.600 -0.671 0.000 0.931 207 K CA -0.406 55.386 56.287 -0.825 0.000 0.849 207 K CB 1.833 33.321 32.500 -1.687 0.000 1.347 207 K HN 0.799 nan 8.250 nan 0.000 0.425 208 E N 2.252 122.132 120.200 -0.533 0.000 2.385 208 E HA 0.409 4.759 4.350 0.000 0.000 0.254 208 E C -0.646 175.738 176.600 -0.361 0.000 1.228 208 E CA -0.727 55.411 56.400 -0.437 0.000 0.956 208 E CB 0.899 30.412 29.700 -0.312 0.000 1.116 208 E HN 0.345 nan 8.360 nan 0.000 0.507 209 L N 1.183 122.147 121.223 -0.432 0.000 2.438 209 L HA 0.392 4.732 4.340 0.000 0.000 0.270 209 L C -1.066 175.526 176.870 -0.465 0.000 0.972 209 L CA -0.453 54.194 54.840 -0.321 0.000 0.831 209 L CB 1.353 43.303 42.059 -0.180 0.000 1.273 209 L HN 0.579 nan 8.230 nan 0.000 0.405 210 H N 0.641 119.677 119.070 -0.056 0.000 2.864 210 H HA 0.323 4.879 4.556 0.000 0.000 0.354 210 H C -0.197 175.113 175.328 -0.031 0.000 1.208 210 H CA -0.755 55.270 56.048 -0.038 0.000 1.191 210 H CB 1.165 30.901 29.762 -0.042 0.000 1.889 210 H HN 0.539 nan 8.280 nan 0.000 0.574 211 N N 0.000 118.772 118.700 0.120 0.000 1.763 211 N HA 0.000 4.740 4.740 0.000 0.000 0.220 211 N CA 0.000 53.085 53.050 0.059 0.000 0.885 211 N CB 0.000 38.513 38.487 0.043 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667