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 3czu_1_A DATA FIRST_RESID 27 DATA SEQUENCE KEVVLLDFAA AGGELGWLTH PYGKGWDLMQ NIMNDMPIYM YSVcNVMSGD DATA SEQUENCE QDNWLRTNWV YRGEAERIFI ELKFTVRDcN SFPGGASScK ETFNLYYAES DATA SEQUENCE DLDYGTNFQK RLFTKIDTIA PDEITVSSDF EARHVKLNVE ERSVGPLTRK DATA SEQUENCE GFYLAFQDIG AcVALLSVRV YYKKC 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.545 176.600 -0.092 0.000 0.988 27 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 27 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 28 E N 1.289 121.413 120.200 -0.126 0.000 2.200 28 E HA 0.420 4.771 4.350 0.001 0.000 0.283 28 E C -0.640 175.855 176.600 -0.175 0.000 1.015 28 E CA -0.795 55.520 56.400 -0.141 0.000 0.819 28 E CB 1.794 31.319 29.700 -0.293 0.000 1.081 28 E HN 0.292 nan 8.360 nan 0.000 0.397 29 V N 4.165 123.907 119.914 -0.287 0.000 2.370 29 V HA 0.135 4.256 4.120 0.001 0.000 0.279 29 V C 0.059 176.105 176.094 -0.080 0.000 1.029 29 V CA -0.794 61.330 62.300 -0.294 0.000 0.870 29 V CB 1.382 32.829 31.823 -0.626 0.000 0.984 29 V HN 0.438 nan 8.190 nan 0.000 0.451 30 V N 6.864 126.799 119.914 0.035 0.000 2.498 30 V HA 0.261 4.382 4.120 0.001 0.000 0.279 30 V C 0.811 177.019 176.094 0.190 0.000 1.048 30 V CA -0.006 62.384 62.300 0.151 0.000 0.967 30 V CB 1.330 33.215 31.823 0.105 0.000 0.988 30 V HN 0.760 nan 8.190 nan 0.000 0.473 31 L N 4.422 125.802 121.223 0.261 0.000 2.537 31 L HA 0.416 4.757 4.340 0.001 0.000 0.224 31 L C -0.032 176.960 176.870 0.203 0.000 1.065 31 L CA 0.555 55.539 54.840 0.240 0.000 0.860 31 L CB 0.539 42.778 42.059 0.301 0.000 1.086 31 L HN 0.459 nan 8.230 nan 0.000 0.482 32 L N -0.380 120.994 121.223 0.252 0.000 2.526 32 L HA 0.517 4.858 4.340 0.001 0.000 0.263 32 L C -2.004 175.051 176.870 0.307 0.000 0.943 32 L CA -0.124 54.884 54.840 0.280 0.000 0.859 32 L CB 2.049 44.298 42.059 0.316 0.000 1.313 32 L HN -0.213 nan 8.230 nan 0.000 0.406 33 D N 3.288 123.861 120.400 0.287 0.000 2.328 33 D HA 0.115 4.756 4.640 0.001 0.000 0.243 33 D C 0.392 176.839 176.300 0.245 0.000 1.324 33 D CA -0.306 53.850 54.000 0.260 0.000 0.966 33 D CB 0.696 41.595 40.800 0.164 0.000 1.324 33 D HN 0.409 nan 8.370 nan 0.000 0.549 34 F N 3.701 123.764 119.950 0.188 0.000 2.069 34 F HA -0.142 4.386 4.527 0.001 0.000 0.298 34 F C 1.994 177.790 175.800 -0.007 0.000 1.113 34 F CA 2.258 60.291 58.000 0.055 0.000 1.214 34 F CB -0.020 39.000 39.000 0.035 0.000 0.978 34 F HN 0.400 nan 8.300 nan 0.000 0.474 35 A N 0.102 122.930 122.820 0.013 0.000 2.019 35 A HA -0.005 4.316 4.320 0.001 0.000 0.219 35 A C 2.249 179.747 177.584 -0.144 0.000 1.164 35 A CA 1.534 53.512 52.037 -0.099 0.000 0.644 35 A CB -1.451 17.607 19.000 0.096 0.000 0.805 35 A HN 0.544 nan 8.150 nan 0.000 0.449 36 A N -0.812 121.956 122.820 -0.087 0.000 2.123 36 A HA 0.444 4.765 4.320 0.001 0.000 0.214 36 A C 2.097 179.607 177.584 -0.123 0.000 1.152 36 A CA 1.152 53.149 52.037 -0.067 0.000 0.728 36 A CB -0.471 18.525 19.000 -0.008 0.000 0.814 36 A HN 0.929 nan 8.150 nan 0.000 0.464 37 A N -1.147 121.540 122.820 -0.221 0.000 2.238 37 A HA 0.410 4.730 4.320 0.001 0.000 0.208 37 A C 1.716 179.105 177.584 -0.325 0.000 1.177 37 A CA 0.970 52.862 52.037 -0.242 0.000 0.804 37 A CB -1.003 17.846 19.000 -0.253 0.000 0.823 37 A HN 1.715 nan 8.150 nan 0.000 0.482 38 G N -1.295 107.298 108.800 -0.346 0.000 2.283 38 G HA2 0.100 4.061 3.960 0.001 0.000 0.280 38 G HA3 0.100 4.061 3.960 0.001 0.000 0.280 38 G C 1.413 175.851 174.900 -0.769 0.000 1.029 38 G CA 0.826 45.738 45.100 -0.315 0.000 0.840 38 G HN 2.063 nan 8.290 nan 0.000 0.505 39 G N -1.244 106.883 108.800 -1.121 0.000 2.153 39 G HA2 -0.278 3.683 3.960 0.001 0.000 0.252 39 G HA3 -0.278 3.683 3.960 0.001 0.000 0.252 39 G C 0.579 175.002 174.900 -0.795 0.000 0.994 39 G CA 1.048 45.214 45.100 -1.556 0.000 0.698 39 G HN 0.852 nan 8.290 nan 0.000 0.521 40 E N -0.684 119.214 120.200 -0.502 0.000 2.479 40 E HA 0.322 4.673 4.350 0.001 0.000 0.193 40 E C 2.337 178.850 176.600 -0.145 0.000 1.049 40 E CA -0.297 55.948 56.400 -0.258 0.000 0.870 40 E CB 0.143 29.736 29.700 -0.177 0.000 0.944 40 E HN 0.575 nan 8.360 nan 0.000 0.492 41 L N -0.134 120.980 121.223 -0.181 0.000 2.131 41 L HA 0.056 4.397 4.340 0.001 0.000 0.206 41 L C 1.286 178.213 176.870 0.095 0.000 1.087 41 L CA 0.631 55.441 54.840 -0.051 0.000 0.767 41 L CB -0.339 41.608 42.059 -0.186 0.000 0.917 41 L HN 0.278 nan 8.230 nan 0.000 0.441 42 G N 0.087 108.941 108.800 0.090 0.000 2.350 42 G HA2 -0.245 3.716 3.960 0.001 0.000 0.298 42 G HA3 -0.245 3.716 3.960 0.001 0.000 0.298 42 G C -0.318 174.812 174.900 0.383 0.000 1.037 42 G CA -0.315 44.917 45.100 0.221 0.000 1.074 42 G HN 0.141 nan 8.290 nan 0.000 0.511 43 W N -0.535 120.908 121.300 0.238 0.000 2.158 43 W HA 0.487 5.147 4.660 0.001 0.000 0.339 43 W C 1.083 177.594 176.519 -0.012 0.000 1.294 43 W CA -1.291 56.090 57.345 0.061 0.000 1.231 43 W CB 0.261 29.635 29.460 -0.142 0.000 1.143 43 W HN 0.418 nan 8.180 nan 0.000 0.571 44 L N 4.058 125.377 121.223 0.160 0.000 2.367 44 L HA 0.319 4.660 4.340 0.001 0.000 0.275 44 L C 0.687 177.514 176.870 -0.071 0.000 1.129 44 L CA 0.184 55.047 54.840 0.039 0.000 0.839 44 L CB 0.459 42.502 42.059 -0.026 0.000 1.133 44 L HN 0.502 nan 8.230 nan 0.000 0.453 45 T N 0.772 115.331 114.554 0.009 0.000 2.912 45 T HA 0.529 4.880 4.350 0.001 0.000 0.288 45 T C -0.885 173.869 174.700 0.090 0.000 1.030 45 T CA -0.699 61.416 62.100 0.025 0.000 1.020 45 T CB 1.584 70.528 68.868 0.127 0.000 1.056 45 T HN 0.793 nan 8.240 nan 0.000 0.480 46 H N 1.232 120.303 119.070 0.002 0.000 3.026 46 H HA 0.522 5.079 4.556 0.002 0.000 0.352 46 H C -3.054 172.381 175.328 0.179 0.000 1.090 46 H CA -1.381 54.701 56.048 0.056 0.000 1.268 46 H CB 2.227 31.946 29.762 -0.073 0.000 1.816 46 H HN 0.504 nan 8.280 nan 0.000 0.518 47 P HA 0.028 nan 4.420 nan 0.000 0.274 47 P C -0.711 176.560 177.300 -0.047 0.000 1.246 47 P CA -0.352 62.449 63.100 -0.499 0.000 0.795 47 P CB 0.621 32.105 31.700 -0.361 0.000 1.006 48 Y N 1.379 121.658 120.300 -0.034 0.000 2.815 48 Y HA 0.200 4.750 4.550 0.000 0.000 0.346 48 Y C 1.440 177.356 175.900 0.026 0.000 1.267 48 Y CA 1.187 59.307 58.100 0.034 0.000 1.604 48 Y CB -1.128 37.364 38.460 0.052 0.000 1.218 48 Y HN 0.831 nan 8.280 nan 0.000 0.527 49 G N 3.234 111.821 108.800 -0.356 0.000 2.305 49 G HA2 -0.315 3.645 3.960 0.001 0.000 0.287 49 G HA3 -0.315 3.645 3.960 0.001 0.000 0.287 49 G C 0.454 175.221 174.900 -0.222 0.000 1.036 49 G CA 0.821 45.689 45.100 -0.388 0.000 0.887 49 G HN 1.163 nan 8.290 nan 0.000 0.505 50 K N -1.677 118.652 120.400 -0.118 0.000 2.493 50 K HA 0.708 5.029 4.320 0.001 0.000 0.201 50 K C 2.213 178.776 176.600 -0.061 0.000 1.355 50 K CA 1.389 57.623 56.287 -0.088 0.000 0.953 50 K CB -0.331 32.118 32.500 -0.085 0.000 1.316 50 K HN 1.268 nan 8.250 nan 0.000 0.522 51 G N 0.142 108.931 108.800 -0.019 0.000 2.964 51 G HA2 0.366 4.327 3.960 0.001 0.000 0.191 51 G HA3 0.366 4.327 3.960 0.001 0.000 0.191 51 G C -0.051 174.821 174.900 -0.046 0.000 1.978 51 G CA -0.034 45.028 45.100 -0.063 0.000 0.861 51 G HN 0.458 nan 8.290 nan 0.000 0.584 52 W N 1.471 122.769 121.300 -0.003 0.000 2.181 52 W HA 0.476 5.137 4.660 0.001 0.000 0.335 52 W C -0.124 176.467 176.519 0.121 0.000 1.310 52 W CA -0.156 57.216 57.345 0.044 0.000 1.226 52 W CB 0.506 29.975 29.460 0.015 0.000 1.155 52 W HN 0.073 nan 8.180 nan 0.000 0.565 53 D N 1.478 122.113 120.400 0.393 0.000 2.575 53 D HA 0.232 4.873 4.640 0.001 0.000 0.236 53 D C -1.275 175.205 176.300 0.299 0.000 1.075 53 D CA -0.898 53.281 54.000 0.299 0.000 0.860 53 D CB 2.669 43.555 40.800 0.144 0.000 1.475 53 D HN 0.150 nan 8.370 nan 0.000 0.474 54 L N 3.140 124.460 121.223 0.161 0.000 2.325 54 L HA 0.242 4.583 4.340 0.001 0.000 0.284 54 L C -0.655 176.206 176.870 -0.014 0.000 1.089 54 L CA 0.119 54.874 54.840 -0.142 0.000 0.836 54 L CB 0.121 42.062 42.059 -0.197 0.000 1.184 54 L HN 0.229 nan 8.230 nan 0.000 0.444 55 M N 4.778 124.366 119.600 -0.020 0.000 2.478 55 M HA 0.450 4.931 4.480 0.001 0.000 0.327 55 M C -0.412 175.852 176.300 -0.061 0.000 1.187 55 M CA -0.328 54.966 55.300 -0.009 0.000 1.022 55 M CB 1.758 34.363 32.600 0.009 0.000 1.629 55 M HN 0.669 nan 8.290 nan 0.000 0.461 56 Q N 1.385 121.109 119.800 -0.126 0.000 2.372 56 Q HA 0.708 5.048 4.340 0.001 0.000 0.273 56 Q C -1.553 174.319 176.000 -0.214 0.000 1.078 56 Q CA -0.914 54.707 55.803 -0.304 0.000 0.806 56 Q CB 3.102 31.527 28.738 -0.521 0.000 1.332 56 Q HN 0.639 nan 8.270 nan 0.000 0.435 57 N N 1.202 119.760 118.700 -0.237 0.000 2.927 57 N HA 0.452 5.192 4.740 0.001 0.000 0.248 57 N C -1.533 173.897 175.510 -0.134 0.000 1.443 57 N CA -0.504 52.461 53.050 -0.141 0.000 0.870 57 N CB 1.933 40.370 38.487 -0.083 0.000 1.444 57 N HN 0.595 nan 8.380 nan 0.000 0.519 58 I N 1.803 122.321 120.570 -0.087 0.000 2.339 58 I HA 0.448 4.619 4.170 0.001 0.000 0.290 58 I C 0.079 176.167 176.117 -0.048 0.000 0.994 58 I CA -0.198 61.061 61.300 -0.069 0.000 1.191 58 I CB 0.833 38.800 38.000 -0.054 0.000 1.343 58 I HN 0.485 nan 8.210 nan 0.000 0.458 59 M N 6.588 126.163 119.600 -0.041 0.000 2.393 59 M HA 0.396 4.876 4.480 0.001 0.000 0.299 59 M C -0.326 175.961 176.300 -0.022 0.000 1.103 59 M CA -0.247 55.036 55.300 -0.027 0.000 0.910 59 M CB 1.338 33.926 32.600 -0.019 0.000 1.659 59 M HN 0.551 nan 8.290 nan 0.000 0.445 60 N N 3.306 121.995 118.700 -0.019 0.000 2.716 60 N HA -0.194 4.547 4.740 0.001 0.000 0.250 60 N C -0.890 174.609 175.510 -0.018 0.000 1.033 60 N CA 1.517 54.556 53.050 -0.017 0.000 0.727 60 N CB -1.288 37.191 38.487 -0.012 0.000 0.950 60 N HN 0.947 nan 8.380 nan 0.000 0.541 61 D N -2.740 117.647 120.400 -0.022 0.000 2.983 61 D HA -0.211 4.429 4.640 0.001 0.000 0.225 61 D C -0.021 176.265 176.300 -0.024 0.000 1.174 61 D CA 1.044 55.031 54.000 -0.022 0.000 0.831 61 D CB -0.743 40.046 40.800 -0.019 0.000 1.104 61 D HN 0.453 nan 8.370 nan 0.000 0.421 62 M N -0.087 119.496 119.600 -0.027 0.000 2.456 62 M HA 0.361 4.842 4.480 0.001 0.000 0.324 62 M C -2.400 173.873 176.300 -0.045 0.000 1.124 62 M CA -1.979 53.305 55.300 -0.028 0.000 0.959 62 M CB 1.752 34.341 32.600 -0.018 0.000 1.692 62 M HN -0.326 nan 8.290 nan 0.000 0.444 63 P HA 0.398 nan 4.420 nan 0.000 0.282 63 P C -1.073 176.165 177.300 -0.103 0.000 1.274 63 P CA -0.202 62.838 63.100 -0.100 0.000 0.770 63 P CB 0.154 31.805 31.700 -0.082 0.000 0.867 64 I N 0.962 121.429 120.570 -0.172 0.000 2.892 64 I HA 0.620 4.791 4.170 0.001 0.000 0.306 64 I C -1.107 174.854 176.117 -0.261 0.000 1.078 64 I CA -1.475 59.762 61.300 -0.105 0.000 1.032 64 I CB 1.979 39.963 38.000 -0.027 0.000 1.229 64 I HN 0.094 nan 8.210 nan 0.000 0.435 65 Y N 3.671 123.922 120.300 -0.082 0.000 2.587 65 Y HA 0.803 5.353 4.550 0.001 0.000 0.337 65 Y C 0.134 176.109 175.900 0.124 0.000 1.065 65 Y CA -0.865 57.201 58.100 -0.057 0.000 1.126 65 Y CB 2.074 40.418 38.460 -0.192 0.000 1.279 65 Y HN 0.677 nan 8.280 nan 0.000 0.489 66 M N 0.315 120.054 119.600 0.232 0.000 2.471 66 M HA 0.503 4.983 4.480 0.001 0.000 0.284 66 M C -2.466 173.784 176.300 -0.083 0.000 1.203 66 M CA -0.918 54.466 55.300 0.140 0.000 0.915 66 M CB 2.116 34.778 32.600 0.104 0.000 1.734 66 M HN 0.488 nan 8.290 nan 0.000 0.485 67 Y N 1.558 121.831 120.300 -0.044 0.000 2.327 67 Y HA 0.640 5.191 4.550 0.001 0.000 0.336 67 Y C 0.501 176.520 175.900 0.199 0.000 1.035 67 Y CA 0.267 58.397 58.100 0.050 0.000 1.165 67 Y CB 1.492 39.886 38.460 -0.109 0.000 1.181 67 Y HN 0.799 nan 8.280 nan 0.000 0.494 68 S N 2.680 118.601 115.700 0.369 0.000 2.599 68 S HA 0.872 5.343 4.470 0.001 0.000 0.287 68 S C -1.607 173.022 174.600 0.047 0.000 1.105 68 S CA -0.771 57.555 58.200 0.210 0.000 0.899 68 S CB 1.961 65.224 63.200 0.106 0.000 1.100 68 S HN 0.563 nan 8.310 nan 0.000 0.482 69 V N 0.940 120.727 119.914 -0.211 0.000 2.851 69 V HA 0.719 4.840 4.120 0.001 0.000 0.307 69 V C -1.265 174.664 176.094 -0.275 0.000 1.129 69 V CA -0.418 61.657 62.300 -0.376 0.000 0.932 69 V CB 1.736 33.019 31.823 -0.900 0.000 1.024 69 V HN 1.344 nan 8.190 nan 0.000 0.426 70 c N 6.089 124.569 118.600 -0.200 0.000 3.236 70 c HA 0.457 5.028 4.570 0.001 0.000 0.208 70 c C 0.076 174.051 174.090 -0.192 0.000 1.879 70 c CA -0.664 55.576 56.329 -0.149 0.000 1.262 70 c CB -1.136 41.353 42.510 -0.035 0.000 2.186 70 c HN 0.858 nan 8.230 nan 0.000 0.552 71 N N 1.440 120.008 118.700 -0.220 0.000 3.303 71 N HA 0.063 4.804 4.740 0.001 0.000 0.304 71 N C 1.380 176.753 175.510 -0.228 0.000 1.302 71 N CA 0.187 53.115 53.050 -0.203 0.000 1.213 71 N CB 0.812 39.192 38.487 -0.178 0.000 1.481 71 N HN 0.699 nan 8.380 nan 0.000 0.546 72 V N -2.512 117.207 119.914 -0.324 0.000 3.306 72 V HA 0.098 4.218 4.120 0.001 0.000 0.264 72 V C 1.434 177.345 176.094 -0.305 0.000 1.149 72 V CA 0.812 62.875 62.300 -0.395 0.000 1.143 72 V CB -0.228 31.112 31.823 -0.804 0.000 0.767 72 V HN 0.221 nan 8.190 nan 0.000 0.476 73 M N 0.426 119.881 119.600 -0.242 0.000 2.371 73 M HA 0.279 4.760 4.480 0.001 0.000 0.246 73 M C 1.383 177.617 176.300 -0.110 0.000 1.103 73 M CA 0.496 55.699 55.300 -0.162 0.000 1.010 73 M CB 0.063 32.581 32.600 -0.138 0.000 1.457 73 M HN 0.468 nan 8.290 nan 0.000 0.486 74 S N 0.142 115.776 115.700 -0.110 0.000 2.568 74 S HA 0.486 4.957 4.470 0.001 0.000 0.232 74 S C 1.178 175.739 174.600 -0.064 0.000 0.975 74 S CA 0.185 58.337 58.200 -0.080 0.000 0.949 74 S CB 0.283 63.433 63.200 -0.083 0.000 0.829 74 S HN 0.677 nan 8.310 nan 0.000 0.479 75 G N 2.200 110.962 108.800 -0.064 0.000 2.528 75 G HA2 -0.223 3.737 3.960 0.001 0.000 0.262 75 G HA3 -0.223 3.737 3.960 0.001 0.000 0.262 75 G C -0.178 174.697 174.900 -0.041 0.000 1.200 75 G CA -0.258 44.815 45.100 -0.045 0.000 0.951 75 G HN 0.688 nan 8.290 nan 0.000 0.566 76 D N 1.098 121.484 120.400 -0.023 0.000 2.402 76 D HA 0.460 5.101 4.640 0.001 0.000 0.268 76 D C 0.639 176.930 176.300 -0.016 0.000 1.294 76 D CA 1.126 55.119 54.000 -0.011 0.000 0.945 76 D CB 0.019 40.821 40.800 0.004 0.000 1.112 76 D HN 0.591 nan 8.370 nan 0.000 0.517 77 Q N 1.082 120.867 119.800 -0.025 0.000 2.274 77 Q HA 0.513 4.853 4.340 0.001 0.000 0.260 77 Q C -1.129 174.867 176.000 -0.006 0.000 0.974 77 Q CA -0.538 55.242 55.803 -0.038 0.000 0.876 77 Q CB 2.133 30.818 28.738 -0.088 0.000 1.297 77 Q HN 0.697 nan 8.270 nan 0.000 0.446 78 D N 1.939 122.353 120.400 0.022 0.000 2.714 78 D HA 0.172 4.812 4.640 0.001 0.000 0.264 78 D C -1.208 175.197 176.300 0.174 0.000 1.231 78 D CA -0.269 53.794 54.000 0.105 0.000 0.802 78 D CB 0.170 41.090 40.800 0.201 0.000 1.319 78 D HN 0.257 nan 8.370 nan 0.000 0.528 79 N N 1.721 120.440 118.700 0.033 0.000 2.424 79 N HA 0.312 5.052 4.740 0.001 0.000 0.271 79 N C -0.883 174.803 175.510 0.294 0.000 0.985 79 N CA -0.231 52.900 53.050 0.136 0.000 0.921 79 N CB 0.928 39.345 38.487 -0.116 0.000 1.149 79 N HN 0.211 nan 8.380 nan 0.000 0.492 80 W N 1.959 123.433 121.300 0.290 0.000 2.529 80 W HA 0.483 5.144 4.660 0.001 0.000 0.321 80 W C -0.235 176.186 176.519 -0.162 0.000 1.047 80 W CA -0.734 56.659 57.345 0.079 0.000 1.216 80 W CB 1.031 30.403 29.460 -0.147 0.000 1.357 80 W HN 0.239 nan 8.180 nan 0.000 0.489 81 L N 4.727 125.785 121.223 -0.275 0.000 2.319 81 L HA 0.558 4.899 4.340 0.001 0.000 0.281 81 L C -0.398 176.255 176.870 -0.363 0.000 1.005 81 L CA -0.904 53.623 54.840 -0.521 0.000 0.828 81 L CB 0.875 42.247 42.059 -1.146 0.000 1.227 81 L HN 0.435 nan 8.230 nan 0.000 0.415 82 R N 2.984 123.239 120.500 -0.409 0.000 2.445 82 R HA 0.512 4.853 4.340 0.001 0.000 0.308 82 R C -0.337 175.661 176.300 -0.502 0.000 0.961 82 R CA -0.199 55.668 56.100 -0.389 0.000 0.862 82 R CB 1.261 31.319 30.300 -0.404 0.000 1.144 82 R HN 0.854 nan 8.270 nan 0.000 0.447 83 T N 1.016 115.159 114.554 -0.685 0.000 2.766 83 T HA 0.062 4.413 4.350 0.001 0.000 0.295 83 T C 0.467 174.993 174.700 -0.290 0.000 1.024 83 T CA -0.652 60.722 62.100 -1.210 0.000 1.018 83 T CB 0.318 68.682 68.868 -0.840 0.000 1.002 83 T HN 0.721 nan 8.240 nan 0.000 0.532 84 N N -0.632 118.010 118.700 -0.096 0.000 2.273 84 N HA 0.003 4.743 4.740 0.001 0.000 0.227 84 N C -0.819 174.836 175.510 0.242 0.000 1.292 84 N CA -0.657 52.549 53.050 0.259 0.000 0.875 84 N CB 0.043 38.729 38.487 0.331 0.000 1.105 84 N HN 0.836 nan 8.380 nan 0.000 0.434 85 W N 1.246 122.546 121.300 -0.001 0.000 2.251 85 W HA 0.348 5.009 4.660 0.001 0.000 0.327 85 W C -1.087 175.212 176.519 -0.366 0.000 1.361 85 W CA -0.629 56.428 57.345 -0.481 0.000 1.234 85 W CB 0.344 29.534 29.460 -0.451 0.000 1.212 85 W HN 0.276 nan 8.180 nan 0.000 0.557 86 V N 8.912 128.187 119.914 -1.065 0.000 2.357 86 V HA 0.053 4.173 4.120 0.001 0.000 0.284 86 V C -0.479 174.857 176.094 -1.265 0.000 1.018 86 V CA -1.182 60.515 62.300 -1.005 0.000 0.841 86 V CB 0.341 31.413 31.823 -1.252 0.000 0.991 86 V HN 0.348 nan 8.190 nan 0.000 0.437 87 Y N 4.859 124.602 120.300 -0.928 0.000 2.650 87 Y HA 0.061 4.611 4.550 0.001 0.000 0.331 87 Y C 1.540 177.179 175.900 -0.435 0.000 1.165 87 Y CA 0.458 58.093 58.100 -0.776 0.000 1.473 87 Y CB 0.432 38.675 38.460 -0.363 0.000 1.224 87 Y HN 0.688 nan 8.280 nan 0.000 0.533 88 R N 4.278 124.302 120.500 -0.793 0.000 2.073 88 R HA 0.092 4.433 4.340 0.001 0.000 0.229 88 R C 1.560 177.637 176.300 -0.372 0.000 1.120 88 R CA 1.235 57.101 56.100 -0.391 0.000 0.967 88 R CB -0.598 29.518 30.300 -0.307 0.000 0.862 88 R HN 1.116 nan 8.270 nan 0.000 0.436 89 G N 0.866 109.297 108.800 -0.614 0.000 2.591 89 G HA2 -0.450 3.511 3.960 0.001 0.000 0.298 89 G HA3 -0.450 3.511 3.960 0.001 0.000 0.298 89 G C 0.317 175.092 174.900 -0.209 0.000 1.195 89 G CA 0.648 45.645 45.100 -0.172 0.000 0.989 89 G HN 0.641 nan 8.290 nan 0.000 0.551 90 E N 1.029 121.103 120.200 -0.210 0.000 2.463 90 E HA 0.598 4.949 4.350 0.001 0.000 0.193 90 E C 1.042 177.369 176.600 -0.455 0.000 1.041 90 E CA 0.471 56.727 56.400 -0.241 0.000 0.879 90 E CB 0.261 29.902 29.700 -0.099 0.000 0.997 90 E HN 1.110 nan 8.360 nan 0.000 0.478 91 A N 1.319 123.732 122.820 -0.678 0.000 2.450 91 A HA 0.095 4.416 4.320 0.001 0.000 0.255 91 A C 0.509 177.876 177.584 -0.361 0.000 1.096 91 A CA -0.219 51.369 52.037 -0.748 0.000 0.778 91 A CB 0.533 19.140 19.000 -0.654 0.000 1.031 91 A HN 0.338 nan 8.150 nan 0.000 0.494 92 E N 1.056 121.103 120.200 -0.255 0.000 2.207 92 E HA 0.085 4.436 4.350 0.001 0.000 0.197 92 E C 0.778 177.248 176.600 -0.217 0.000 0.914 92 E CA 0.047 56.332 56.400 -0.191 0.000 0.914 92 E CB 0.308 29.933 29.700 -0.124 0.000 0.893 92 E HN 0.699 nan 8.360 nan 0.000 0.479 93 R N 1.873 122.262 120.500 -0.185 0.000 2.295 93 R HA 0.352 4.693 4.340 0.001 0.000 0.324 93 R C -0.748 175.364 176.300 -0.313 0.000 0.968 93 R CA -0.320 55.598 56.100 -0.303 0.000 0.837 93 R CB 0.587 30.705 30.300 -0.303 0.000 1.133 93 R HN 0.059 nan 8.270 nan 0.000 0.450 94 I N 0.514 120.806 120.570 -0.463 0.000 2.498 94 I HA 0.519 4.690 4.170 0.001 0.000 0.301 94 I C -1.153 174.604 176.117 -0.601 0.000 0.984 94 I CA -0.797 60.279 61.300 -0.373 0.000 1.204 94 I CB 1.328 39.092 38.000 -0.394 0.000 1.362 94 I HN 0.375 nan 8.210 nan 0.000 0.471 95 F N 5.044 124.724 119.950 -0.450 0.000 2.444 95 F HA 0.609 5.137 4.527 0.001 0.000 0.342 95 F C -0.146 175.429 175.800 -0.376 0.000 1.121 95 F CA -0.549 57.140 58.000 -0.519 0.000 0.997 95 F CB 1.751 40.215 39.000 -0.893 0.000 1.130 95 F HN 0.283 nan 8.300 nan 0.000 0.454 96 I N 2.825 123.397 120.570 0.003 0.000 2.355 96 I HA 0.244 4.415 4.170 0.001 0.000 0.288 96 I C -0.412 175.838 176.117 0.222 0.000 0.999 96 I CA -0.426 60.949 61.300 0.124 0.000 1.163 96 I CB 1.487 39.540 38.000 0.089 0.000 1.316 96 I HN 0.585 nan 8.210 nan 0.000 0.454 97 E N 7.845 128.230 120.200 0.309 0.000 2.092 97 E HA 0.464 4.815 4.350 0.001 0.000 0.271 97 E C -1.373 175.424 176.600 0.327 0.000 0.919 97 E CA -0.580 56.013 56.400 0.320 0.000 0.760 97 E CB 1.073 30.984 29.700 0.351 0.000 1.106 97 E HN 0.558 nan 8.360 nan 0.000 0.408 98 L N 4.561 125.988 121.223 0.341 0.000 2.307 98 L HA 0.489 4.830 4.340 0.001 0.000 0.284 98 L C -0.147 176.993 176.870 0.451 0.000 1.023 98 L CA -0.733 54.348 54.840 0.403 0.000 0.810 98 L CB 1.475 43.799 42.059 0.441 0.000 1.231 98 L HN 0.368 nan 8.230 nan 0.000 0.423 99 K N 4.396 125.032 120.400 0.394 0.000 2.270 99 K HA 0.762 5.083 4.320 0.001 0.000 0.255 99 K C -1.171 175.652 176.600 0.372 0.000 0.936 99 K CA -0.519 55.947 56.287 0.297 0.000 0.809 99 K CB 2.278 34.875 32.500 0.162 0.000 1.131 99 K HN 0.432 nan 8.250 nan 0.000 0.427 100 F N -2.008 118.016 119.950 0.123 0.000 2.741 100 F HA 0.470 4.998 4.527 0.001 0.000 0.311 100 F C -0.846 175.011 175.800 0.095 0.000 1.149 100 F CA -1.124 56.940 58.000 0.106 0.000 0.930 100 F CB 1.156 40.256 39.000 0.167 0.000 1.312 100 F HN 0.419 nan 8.300 nan 0.000 0.450 101 T N -0.302 114.354 114.554 0.170 0.000 2.918 101 T HA 0.854 5.205 4.350 0.001 0.000 0.286 101 T C -1.288 173.568 174.700 0.259 0.000 1.026 101 T CA -0.825 61.327 62.100 0.087 0.000 1.031 101 T CB 1.775 70.654 68.868 0.019 0.000 1.046 101 T HN 0.821 nan 8.240 nan 0.000 0.479 102 V N 1.639 121.675 119.914 0.204 0.000 2.686 102 V HA 0.571 4.692 4.120 0.001 0.000 0.306 102 V C -0.032 176.155 176.094 0.156 0.000 1.065 102 V CA -1.116 61.328 62.300 0.239 0.000 0.894 102 V CB 1.911 33.931 31.823 0.329 0.000 1.004 102 V HN 1.018 nan 8.190 nan 0.000 0.424 103 R N 2.124 122.732 120.500 0.179 0.000 2.349 103 R HA 0.289 4.630 4.340 0.001 0.000 0.299 103 R C -0.183 176.194 176.300 0.128 0.000 1.027 103 R CA -0.592 55.600 56.100 0.153 0.000 0.958 103 R CB 0.823 31.248 30.300 0.209 0.000 1.047 103 R HN 0.818 nan 8.270 nan 0.000 0.468 104 D N 3.366 123.788 120.400 0.036 0.000 2.502 104 D HA -0.086 4.555 4.640 0.001 0.000 0.249 104 D C 0.602 176.908 176.300 0.010 0.000 1.188 104 D CA 0.099 54.107 54.000 0.013 0.000 0.890 104 D CB 0.496 41.276 40.800 -0.033 0.000 1.140 104 D HN 0.518 nan 8.370 nan 0.000 0.505 105 c N 3.917 122.606 118.600 0.150 0.000 2.410 105 c HA -0.129 4.442 4.570 0.001 0.000 0.281 105 c C 2.158 176.367 174.090 0.199 0.000 1.318 105 c CA 0.256 56.752 56.329 0.278 0.000 1.776 105 c CB -0.898 41.731 42.510 0.198 0.000 1.942 105 c HN 0.672 nan 8.230 nan 0.000 0.508 106 N N 1.119 119.855 118.700 0.061 0.000 2.453 106 N HA -0.078 4.663 4.740 0.001 0.000 0.183 106 N C 1.615 177.092 175.510 -0.055 0.000 1.041 106 N CA 1.422 54.484 53.050 0.020 0.000 0.900 106 N CB -0.288 38.202 38.487 0.005 0.000 0.961 106 N HN 0.700 nan 8.380 nan 0.000 0.443 107 S N -0.587 114.983 115.700 -0.218 0.000 2.634 107 S HA 0.184 4.655 4.470 0.001 0.000 0.221 107 S C 0.014 174.315 174.600 -0.500 0.000 0.952 107 S CA -0.522 57.466 58.200 -0.354 0.000 0.930 107 S CB -0.567 62.392 63.200 -0.401 0.000 0.780 107 S HN -0.016 nan 8.310 nan 0.000 0.498 108 F N 2.351 122.279 119.950 -0.035 0.000 2.361 108 F HA 0.456 4.984 4.527 0.002 0.000 0.364 108 F C -1.373 174.403 175.800 -0.041 0.000 1.120 108 F CA -2.387 55.585 58.000 -0.047 0.000 1.102 108 F CB 0.825 39.803 39.000 -0.036 0.000 1.183 108 F HN -0.029 nan 8.300 nan 0.000 0.476 109 P HA -0.251 nan 4.420 nan 0.000 0.222 109 P C 1.611 178.947 177.300 0.060 0.000 1.159 109 P CA 2.079 65.209 63.100 0.050 0.000 0.920 109 P CB 0.110 31.828 31.700 0.030 0.000 0.793 110 G N -1.675 107.169 108.800 0.074 0.000 2.654 110 G HA2 0.247 4.208 3.960 0.001 0.000 0.215 110 G HA3 0.247 4.208 3.960 0.001 0.000 0.215 110 G C 0.551 175.489 174.900 0.065 0.000 1.310 110 G CA 0.707 45.834 45.100 0.045 0.000 0.866 110 G HN 0.572 nan 8.290 nan 0.000 0.558 111 G N -0.126 108.716 108.800 0.070 0.000 2.540 111 G HA2 0.321 4.282 3.960 0.001 0.000 0.260 111 G HA3 0.321 4.282 3.960 0.001 0.000 0.260 111 G C 0.217 175.130 174.900 0.021 0.000 0.993 111 G CA 0.258 45.404 45.100 0.077 0.000 1.327 111 G HN 1.399 nan 8.290 nan 0.000 0.485 112 A N 1.675 124.476 122.820 -0.031 0.000 2.406 112 A HA 0.743 5.064 4.320 0.001 0.000 0.243 112 A C 1.737 179.314 177.584 -0.012 0.000 1.082 112 A CA 0.873 52.895 52.037 -0.025 0.000 0.786 112 A CB 0.376 19.349 19.000 -0.045 0.000 1.029 112 A HN 2.166 nan 8.150 nan 0.000 0.495 113 S N 0.161 115.860 115.700 -0.003 0.000 2.881 113 S HA -0.012 4.459 4.470 0.001 0.000 0.228 113 S C 0.930 175.528 174.600 -0.003 0.000 0.965 113 S CA 0.656 58.859 58.200 0.005 0.000 0.998 113 S CB -0.831 62.374 63.200 0.009 0.000 0.795 113 S HN 1.333 nan 8.310 nan 0.000 0.518 114 S N -0.797 114.891 115.700 -0.020 0.000 2.572 114 S HA 0.255 4.725 4.470 0.001 0.000 0.228 114 S C 0.478 175.053 174.600 -0.043 0.000 0.963 114 S CA -0.463 57.719 58.200 -0.030 0.000 0.939 114 S CB -0.863 62.311 63.200 -0.043 0.000 0.804 114 S HN 0.589 nan 8.310 nan 0.000 0.480 115 c N 3.368 121.949 118.600 -0.032 0.000 2.514 115 c HA 0.620 5.191 4.570 0.001 0.000 0.392 115 c C -0.058 174.044 174.090 0.021 0.000 1.294 115 c CA -0.386 55.927 56.329 -0.025 0.000 1.957 115 c CB -0.197 42.320 42.510 0.012 0.000 2.541 115 c HN 0.434 nan 8.230 nan 0.000 0.569 116 K N 4.004 124.420 120.400 0.026 0.000 2.340 116 K HA 0.374 4.695 4.320 0.001 0.000 0.244 116 K C -0.192 176.462 176.600 0.090 0.000 0.973 116 K CA -0.431 55.887 56.287 0.051 0.000 0.828 116 K CB 1.684 34.206 32.500 0.037 0.000 1.226 116 K HN 0.692 nan 8.250 nan 0.000 0.437 117 E N 0.494 120.755 120.200 0.102 0.000 2.693 117 E HA 0.052 4.403 4.350 0.001 0.000 0.214 117 E C -0.345 176.350 176.600 0.158 0.000 0.990 117 E CA -0.073 56.411 56.400 0.139 0.000 1.047 117 E CB 1.185 30.960 29.700 0.126 0.000 1.039 117 E HN 0.679 nan 8.360 nan 0.000 0.475 118 T N -1.729 112.906 114.554 0.136 0.000 2.907 118 T HA 0.701 5.052 4.350 0.001 0.000 0.290 118 T C -0.542 174.283 174.700 0.207 0.000 1.066 118 T CA -0.922 61.244 62.100 0.110 0.000 1.012 118 T CB 1.442 70.318 68.868 0.012 0.000 1.184 118 T HN 0.097 nan 8.240 nan 0.000 0.522 119 F N -0.906 119.040 119.950 -0.006 0.000 2.664 119 F HA 0.787 5.315 4.527 0.002 0.000 0.317 119 F C -1.131 174.681 175.800 0.021 0.000 1.108 119 F CA -1.332 56.680 58.000 0.020 0.000 0.957 119 F CB 1.268 40.318 39.000 0.083 0.000 1.365 119 F HN 0.474 nan 8.300 nan 0.000 0.475 120 N N 1.471 120.269 118.700 0.164 0.000 2.361 120 N HA 0.508 5.249 4.740 0.001 0.000 0.302 120 N C -1.857 173.743 175.510 0.150 0.000 1.074 120 N CA -0.497 52.576 53.050 0.039 0.000 0.850 120 N CB 2.480 41.041 38.487 0.125 0.000 1.228 120 N HN 0.766 nan 8.380 nan 0.000 0.491 121 L N 2.630 123.838 121.223 -0.026 0.000 2.287 121 L HA 0.499 4.840 4.340 0.001 0.000 0.287 121 L C -1.511 175.326 176.870 -0.056 0.000 1.022 121 L CA -0.352 54.493 54.840 0.010 0.000 0.814 121 L CB 0.209 42.261 42.059 -0.012 0.000 1.217 121 L HN 0.396 nan 8.230 nan 0.000 0.420 122 Y N 4.425 124.743 120.300 0.030 0.000 2.621 122 Y HA 0.672 5.223 4.550 0.002 0.000 0.334 122 Y C -0.594 175.530 175.900 0.374 0.000 1.074 122 Y CA -0.245 58.008 58.100 0.255 0.000 1.149 122 Y CB 1.888 40.600 38.460 0.420 0.000 1.302 122 Y HN 0.633 nan 8.280 nan 0.000 0.501 123 Y N -0.775 119.807 120.300 0.469 0.000 2.625 123 Y HA 0.945 5.495 4.550 0.001 0.000 0.338 123 Y C -1.758 174.228 175.900 0.142 0.000 1.123 123 Y CA -1.690 56.621 58.100 0.351 0.000 1.046 123 Y CB 1.411 39.932 38.460 0.103 0.000 1.299 123 Y HN 0.698 nan 8.280 nan 0.000 0.464 124 A N 1.772 124.434 122.820 -0.264 0.000 2.517 124 A HA 0.566 4.887 4.320 0.001 0.000 0.297 124 A C -1.601 175.957 177.584 -0.045 0.000 1.050 124 A CA -0.902 50.786 52.037 -0.582 0.000 0.694 124 A CB 1.613 19.861 19.000 -1.253 0.000 1.277 124 A HN 0.793 nan 8.150 nan 0.000 0.400 125 E N 0.546 120.724 120.200 -0.037 0.000 2.248 125 E HA 0.680 5.031 4.350 0.001 0.000 0.272 125 E C -0.688 175.989 176.600 0.127 0.000 1.008 125 E CA -0.459 56.012 56.400 0.117 0.000 0.856 125 E CB 1.844 31.601 29.700 0.094 0.000 1.120 125 E HN 0.468 nan 8.360 nan 0.000 0.397 126 S N 0.465 116.277 115.700 0.188 0.000 2.550 126 S HA 0.135 4.606 4.470 0.001 0.000 0.270 126 S C -0.540 174.174 174.600 0.190 0.000 1.145 126 S CA -0.666 57.642 58.200 0.180 0.000 0.852 126 S CB 1.345 64.652 63.200 0.179 0.000 1.119 126 S HN 0.477 nan 8.310 nan 0.000 0.465 127 D N 0.812 121.242 120.400 0.050 0.000 2.240 127 D HA 0.161 4.801 4.640 0.001 0.000 0.206 127 D C 0.259 176.499 176.300 -0.100 0.000 0.963 127 D CA 1.060 55.090 54.000 0.049 0.000 0.863 127 D CB 0.078 40.881 40.800 0.006 0.000 0.973 127 D HN 0.361 nan 8.370 nan 0.000 0.501 128 L N -0.978 119.978 121.223 -0.446 0.000 2.333 128 L HA 0.489 4.830 4.340 0.001 0.000 0.263 128 L C -0.222 175.814 176.870 -1.392 0.000 1.014 128 L CA -1.297 53.029 54.840 -0.857 0.000 0.820 128 L CB 0.586 42.324 42.059 -0.535 0.000 1.352 128 L HN -0.387 nan 8.230 nan 0.000 0.421 129 D N -0.070 119.433 120.400 -1.495 0.000 2.371 129 D HA 0.096 4.737 4.640 0.001 0.000 0.256 129 D C 0.059 176.072 176.300 -0.478 0.000 1.193 129 D CA 0.382 53.749 54.000 -1.055 0.000 0.881 129 D CB 0.506 40.887 40.800 -0.698 0.000 1.143 129 D HN 0.571 nan 8.370 nan 0.000 0.473 130 Y N 2.630 122.937 120.300 0.011 0.000 2.490 130 Y HA 0.135 4.686 4.550 0.001 0.000 0.281 130 Y C 2.079 177.988 175.900 0.014 0.000 1.174 130 Y CA -0.027 58.073 58.100 0.001 0.000 1.295 130 Y CB 0.249 38.712 38.460 0.005 0.000 1.062 130 Y HN 0.681 nan 8.280 nan 0.000 0.522 131 G N 1.132 110.031 108.800 0.164 0.000 2.591 131 G HA2 -0.480 3.481 3.960 0.001 0.000 0.298 131 G HA3 -0.480 3.481 3.960 0.001 0.000 0.298 131 G C 1.236 176.211 174.900 0.125 0.000 1.195 131 G CA 1.125 46.301 45.100 0.128 0.000 0.989 131 G HN 0.405 nan 8.290 nan 0.000 0.551 132 T N -0.461 114.149 114.554 0.093 0.000 3.113 132 T HA 0.090 4.441 4.350 0.001 0.000 0.263 132 T C 0.966 175.708 174.700 0.070 0.000 1.143 132 T CA 1.170 63.317 62.100 0.079 0.000 1.090 132 T CB -0.244 68.660 68.868 0.059 0.000 0.922 132 T HN 0.520 nan 8.240 nan 0.000 0.521 133 N N 2.009 120.747 118.700 0.064 0.000 2.452 133 N HA 0.308 5.049 4.740 0.001 0.000 0.266 133 N C -1.397 174.132 175.510 0.032 0.000 1.209 133 N CA -0.172 52.886 53.050 0.012 0.000 0.929 133 N CB 0.245 38.710 38.487 -0.037 0.000 1.063 133 N HN 0.399 nan 8.380 nan 0.000 0.472 134 F N 2.224 122.043 119.950 -0.218 0.000 2.612 134 F HA 0.236 4.764 4.527 0.001 0.000 0.332 134 F C -0.703 174.854 175.800 -0.406 0.000 1.167 134 F CA -0.898 56.915 58.000 -0.312 0.000 0.970 134 F CB 1.337 40.121 39.000 -0.361 0.000 1.234 134 F HN 0.237 nan 8.300 nan 0.000 0.453 135 Q N 5.485 124.714 119.800 -0.952 0.000 2.357 135 Q HA 0.343 4.684 4.340 0.001 0.000 0.266 135 Q C 0.208 175.557 176.000 -1.085 0.000 1.021 135 Q CA -0.457 54.814 55.803 -0.886 0.000 0.784 135 Q CB 1.591 30.019 28.738 -0.517 0.000 1.243 135 Q HN 0.742 nan 8.270 nan 0.000 0.465 136 K N 3.098 122.698 120.400 -1.333 0.000 2.113 136 K HA -0.232 4.089 4.320 0.001 0.000 0.208 136 K C 1.386 177.622 176.600 -0.607 0.000 1.047 136 K CA 1.921 57.410 56.287 -1.330 0.000 0.928 136 K CB -0.172 31.525 32.500 -1.339 0.000 0.716 136 K HN 0.634 nan 8.250 nan 0.000 0.446 137 R N 1.477 121.726 120.500 -0.417 0.000 2.316 137 R HA 0.000 4.341 4.340 0.001 0.000 0.202 137 R C 1.581 177.779 176.300 -0.171 0.000 1.029 137 R CA 0.791 56.762 56.100 -0.216 0.000 1.018 137 R CB -0.437 29.763 30.300 -0.167 0.000 0.888 137 R HN 0.176 nan 8.270 nan 0.000 0.471 138 L N 0.281 121.370 121.223 -0.223 0.000 2.478 138 L HA 0.159 4.500 4.340 0.001 0.000 0.223 138 L C 0.160 176.847 176.870 -0.304 0.000 1.140 138 L CA 0.226 54.915 54.840 -0.253 0.000 0.842 138 L CB -0.095 41.763 42.059 -0.335 0.000 0.953 138 L HN 0.073 nan 8.230 nan 0.000 0.452 139 F N -0.475 119.338 119.950 -0.228 0.000 2.385 139 F HA 0.231 4.759 4.527 0.002 0.000 0.336 139 F C 0.722 176.589 175.800 0.112 0.000 1.100 139 F CA -0.440 57.519 58.000 -0.069 0.000 1.116 139 F CB 1.380 40.366 39.000 -0.023 0.000 1.166 139 F HN -0.287 nan 8.300 nan 0.000 0.511 140 T N 2.844 117.488 114.554 0.150 0.000 2.823 140 T HA 0.223 4.574 4.350 0.001 0.000 0.279 140 T C -0.431 174.372 174.700 0.171 0.000 0.998 140 T CA -0.967 61.204 62.100 0.118 0.000 0.994 140 T CB 1.337 70.125 68.868 -0.133 0.000 0.960 140 T HN 0.415 nan 8.240 nan 0.000 0.448 141 K N 3.032 123.375 120.400 -0.096 0.000 2.368 141 K HA 0.281 4.602 4.320 0.001 0.000 0.282 141 K C 0.619 177.095 176.600 -0.207 0.000 1.035 141 K CA -0.226 55.683 56.287 -0.630 0.000 0.973 141 K CB 0.298 32.422 32.500 -0.626 0.000 0.957 141 K HN 0.544 nan 8.250 nan 0.000 0.474 142 I N 1.614 122.072 120.570 -0.186 0.000 2.385 142 I HA 0.030 4.200 4.170 0.001 0.000 0.244 142 I C 0.446 176.484 176.117 -0.132 0.000 1.089 142 I CA 0.467 61.713 61.300 -0.091 0.000 1.410 142 I CB 0.134 38.089 38.000 -0.074 0.000 1.117 142 I HN 0.685 nan 8.210 nan 0.000 0.429 143 D N -1.279 119.018 120.400 -0.171 0.000 2.694 143 D HA 0.184 4.825 4.640 0.001 0.000 0.260 143 D C -1.094 175.098 176.300 -0.180 0.000 1.250 143 D CA -0.325 53.587 54.000 -0.148 0.000 0.763 143 D CB 1.602 42.336 40.800 -0.110 0.000 1.311 143 D HN -0.216 nan 8.370 nan 0.000 0.420 144 T N 1.584 116.047 114.554 -0.152 0.000 2.884 144 T HA 0.417 4.768 4.350 0.001 0.000 0.298 144 T C 0.129 174.687 174.700 -0.236 0.000 0.998 144 T CA -0.379 61.616 62.100 -0.175 0.000 1.124 144 T CB 0.286 69.092 68.868 -0.104 0.000 0.931 144 T HN 0.152 nan 8.240 nan 0.000 0.531 145 I N 2.965 123.270 120.570 -0.441 0.000 2.321 145 I HA 0.565 4.736 4.170 0.001 0.000 0.291 145 I C 0.332 176.219 176.117 -0.384 0.000 0.998 145 I CA -0.958 60.005 61.300 -0.562 0.000 1.227 145 I CB 0.498 37.746 38.000 -1.253 0.000 1.368 145 I HN 0.652 nan 8.210 nan 0.000 0.466 146 A N 9.340 132.115 122.820 -0.074 0.000 2.365 146 A HA 0.891 5.212 4.320 0.001 0.000 0.318 146 A C -2.620 175.135 177.584 0.285 0.000 1.091 146 A CA -1.383 50.708 52.037 0.091 0.000 0.763 146 A CB 1.511 20.543 19.000 0.055 0.000 1.248 146 A HN 0.487 nan 8.150 nan 0.000 0.442 147 P HA 0.224 nan 4.420 nan 0.000 0.281 147 P C -0.515 176.853 177.300 0.113 0.000 1.252 147 P CA -0.052 63.207 63.100 0.266 0.000 0.778 147 P CB 1.291 33.142 31.700 0.251 0.000 0.895 148 D N 1.502 121.933 120.400 0.052 0.000 2.117 148 D HA -0.082 4.558 4.640 0.001 0.000 0.198 148 D C 0.252 176.554 176.300 0.003 0.000 0.982 148 D CA 1.537 55.551 54.000 0.024 0.000 0.828 148 D CB 0.258 41.062 40.800 0.006 0.000 0.967 148 D HN 0.550 nan 8.370 nan 0.000 0.464 149 E N 0.406 120.588 120.200 -0.030 0.000 2.129 149 E HA 0.253 4.603 4.350 0.001 0.000 0.268 149 E C -0.387 176.189 176.600 -0.040 0.000 0.900 149 E CA -0.542 55.830 56.400 -0.046 0.000 0.755 149 E CB 2.096 31.745 29.700 -0.084 0.000 1.117 149 E HN -0.035 nan 8.360 nan 0.000 0.410 150 I N 2.554 123.113 120.570 -0.018 0.000 2.396 150 I HA 0.107 4.278 4.170 0.001 0.000 0.292 150 I C 0.293 176.386 176.117 -0.040 0.000 0.999 150 I CA -0.129 61.172 61.300 0.002 0.000 1.310 150 I CB 1.665 39.681 38.000 0.026 0.000 1.404 150 I HN 0.429 nan 8.210 nan 0.000 0.496 151 T N 6.695 121.229 114.554 -0.034 0.000 2.737 151 T HA 0.332 4.683 4.350 0.001 0.000 0.296 151 T C 0.187 174.883 174.700 -0.007 0.000 0.922 151 T CA -0.381 61.674 62.100 -0.075 0.000 1.079 151 T CB 0.595 69.404 68.868 -0.098 0.000 0.892 151 T HN 0.455 nan 8.240 nan 0.000 0.514 152 V N 1.610 121.515 119.914 -0.015 0.000 2.966 152 V HA 0.558 4.678 4.120 0.001 0.000 0.317 152 V C 1.492 177.660 176.094 0.124 0.000 1.070 152 V CA -0.282 62.034 62.300 0.028 0.000 1.008 152 V CB 1.381 33.206 31.823 0.002 0.000 1.070 152 V HN 0.811 nan 8.190 nan 0.000 0.457 153 S N 0.929 116.682 115.700 0.087 0.000 2.399 153 S HA -0.200 4.271 4.470 0.001 0.000 0.231 153 S C 1.933 176.652 174.600 0.198 0.000 1.022 153 S CA 1.716 59.991 58.200 0.125 0.000 0.983 153 S CB -1.092 62.076 63.200 -0.054 0.000 0.803 153 S HN 1.693 nan 8.310 nan 0.000 0.480 154 S N 1.893 117.657 115.700 0.107 0.000 2.442 154 S HA -0.136 4.335 4.470 0.001 0.000 0.236 154 S C 1.323 175.983 174.600 0.099 0.000 1.007 154 S CA 1.131 59.385 58.200 0.090 0.000 0.965 154 S CB -0.722 62.509 63.200 0.052 0.000 0.773 154 S HN 0.485 nan 8.310 nan 0.000 0.504 155 D N 0.580 121.023 120.400 0.071 0.000 2.310 155 D HA 0.041 4.681 4.640 0.001 0.000 0.212 155 D C 1.128 177.358 176.300 -0.118 0.000 0.965 155 D CA 0.661 54.632 54.000 -0.048 0.000 0.879 155 D CB -0.306 40.367 40.800 -0.211 0.000 0.921 155 D HN 0.481 nan 8.370 nan 0.000 0.510 156 F N 1.152 121.094 119.950 -0.015 0.000 2.118 156 F HA -0.068 4.460 4.527 0.002 0.000 0.293 156 F C 2.429 178.229 175.800 -0.000 0.000 1.102 156 F CA 0.972 58.965 58.000 -0.012 0.000 1.247 156 F CB -0.366 38.616 39.000 -0.029 0.000 1.017 156 F HN -0.054 nan 8.300 nan 0.000 0.475 157 E N 0.589 120.897 120.200 0.179 0.000 2.347 157 E HA -0.055 4.295 4.350 0.001 0.000 0.196 157 E C 1.597 178.233 176.600 0.059 0.000 1.008 157 E CA 1.101 57.559 56.400 0.097 0.000 0.852 157 E CB -0.389 29.354 29.700 0.072 0.000 0.783 157 E HN 0.237 nan 8.360 nan 0.000 0.505 158 A N 1.114 123.968 122.820 0.057 0.000 2.275 158 A HA 0.166 4.487 4.320 0.001 0.000 0.212 158 A C 0.437 178.038 177.584 0.028 0.000 1.201 158 A CA 0.168 52.228 52.037 0.039 0.000 0.843 158 A CB -0.394 18.641 19.000 0.058 0.000 0.873 158 A HN 0.208 nan 8.150 nan 0.000 0.492 159 R N 0.011 120.520 120.500 0.015 0.000 3.251 159 R HA -0.214 4.127 4.340 0.001 0.000 0.249 159 R C -0.270 176.042 176.300 0.020 0.000 0.949 159 R CA 1.015 57.108 56.100 -0.012 0.000 0.645 159 R CB -2.483 27.812 30.300 -0.008 0.000 1.065 159 R HN 0.867 nan 8.270 nan 0.000 0.452 160 H N -0.262 118.733 119.070 -0.124 0.000 2.551 160 H HA 0.375 4.932 4.556 0.001 0.000 0.321 160 H C -0.447 174.795 175.328 -0.143 0.000 1.028 160 H CA -0.992 54.991 56.048 -0.108 0.000 1.215 160 H CB 0.958 30.670 29.762 -0.084 0.000 1.414 160 H HN -0.012 nan 8.280 nan 0.000 0.480 161 V N 6.679 126.646 119.914 0.089 0.000 2.368 161 V HA 0.122 4.243 4.120 0.001 0.000 0.266 161 V C 0.008 176.049 176.094 -0.088 0.000 1.045 161 V CA -0.490 61.774 62.300 -0.060 0.000 0.899 161 V CB 0.869 32.675 31.823 -0.029 0.000 1.006 161 V HN 0.740 nan 8.190 nan 0.000 0.470 162 K N 4.815 125.086 120.400 -0.216 0.000 2.257 162 K HA 0.414 4.735 4.320 0.001 0.000 0.270 162 K C -0.803 175.704 176.600 -0.155 0.000 1.098 162 K CA -0.586 55.578 56.287 -0.205 0.000 0.943 162 K CB 1.033 33.364 32.500 -0.280 0.000 1.316 162 K HN 0.448 nan 8.250 nan 0.000 0.447 163 L N 4.450 125.603 121.223 -0.117 0.000 2.259 163 L HA 0.210 4.551 4.340 0.001 0.000 0.288 163 L C -0.468 176.282 176.870 -0.200 0.000 1.051 163 L CA -0.204 54.554 54.840 -0.137 0.000 0.824 163 L CB 0.238 42.259 42.059 -0.063 0.000 1.206 163 L HN 0.468 nan 8.230 nan 0.000 0.429 164 N N 3.695 122.154 118.700 -0.403 0.000 2.508 164 N HA 0.276 5.017 4.740 0.001 0.000 0.264 164 N C -0.955 174.336 175.510 -0.365 0.000 1.216 164 N CA -0.180 52.565 53.050 -0.508 0.000 0.943 164 N CB 1.827 39.710 38.487 -1.007 0.000 1.113 164 N HN 0.304 nan 8.380 nan 0.000 0.447 165 V N 1.722 121.563 119.914 -0.122 0.000 2.487 165 V HA 0.337 4.457 4.120 0.001 0.000 0.298 165 V C -0.242 175.947 176.094 0.160 0.000 1.028 165 V CA -0.641 61.696 62.300 0.061 0.000 0.860 165 V CB 1.919 33.779 31.823 0.062 0.000 0.991 165 V HN 0.532 nan 8.190 nan 0.000 0.427 166 E N 2.942 123.319 120.200 0.294 0.000 2.292 166 E HA 0.523 4.874 4.350 0.001 0.000 0.272 166 E C -1.075 175.666 176.600 0.236 0.000 0.881 166 E CA -0.527 56.038 56.400 0.275 0.000 0.754 166 E CB 3.286 33.205 29.700 0.366 0.000 1.201 166 E HN 0.789 nan 8.360 nan 0.000 0.425 167 E N 2.133 122.441 120.200 0.181 0.000 2.238 167 E HA 0.466 4.816 4.350 0.001 0.000 0.267 167 E C -0.771 175.904 176.600 0.124 0.000 0.887 167 E CA -0.718 55.790 56.400 0.180 0.000 0.769 167 E CB 1.226 31.050 29.700 0.207 0.000 1.187 167 E HN 0.179 nan 8.360 nan 0.000 0.416 168 R N 0.939 121.492 120.500 0.089 0.000 2.867 168 R HA 0.527 4.868 4.340 0.001 0.000 0.268 168 R C -1.101 175.141 176.300 -0.096 0.000 1.014 168 R CA -0.871 55.228 56.100 -0.002 0.000 0.946 168 R CB 1.802 32.076 30.300 -0.043 0.000 1.208 168 R HN 0.685 nan 8.270 nan 0.000 0.477 169 S N -1.023 114.536 115.700 -0.235 0.000 2.536 169 S HA 0.622 5.093 4.470 0.001 0.000 0.287 169 S C -0.862 173.456 174.600 -0.471 0.000 1.101 169 S CA -0.779 57.112 58.200 -0.516 0.000 0.950 169 S CB 2.099 64.735 63.200 -0.941 0.000 1.056 169 S HN 0.313 nan 8.310 nan 0.000 0.481 170 V N 1.465 121.039 119.914 -0.566 0.000 2.735 170 V HA 0.969 5.090 4.120 0.001 0.000 0.310 170 V C 0.106 175.887 176.094 -0.521 0.000 1.061 170 V CA 0.595 62.556 62.300 -0.565 0.000 0.913 170 V CB 1.533 32.867 31.823 -0.816 0.000 1.005 170 V HN 1.597 nan 8.190 nan 0.000 0.428 171 G N 5.457 114.022 108.800 -0.391 0.000 2.489 171 G HA2 0.591 4.552 3.960 0.001 0.000 0.291 171 G HA3 0.591 4.552 3.960 0.001 0.000 0.291 171 G C -3.322 171.460 174.900 -0.196 0.000 1.487 171 G CA -0.598 44.323 45.100 -0.298 0.000 0.795 171 G HN 0.720 nan 8.290 nan 0.000 0.513 172 P HA 0.512 nan 4.420 nan 0.000 0.293 172 P C -0.131 177.079 177.300 -0.151 0.000 1.300 172 P CA -0.501 62.507 63.100 -0.153 0.000 0.792 172 P CB 1.385 33.021 31.700 -0.107 0.000 0.925 173 L N 2.048 123.154 121.223 -0.196 0.000 2.426 173 L HA 0.183 4.523 4.340 0.001 0.000 0.271 173 L C 1.640 178.436 176.870 -0.123 0.000 1.169 173 L CA 0.193 54.929 54.840 -0.174 0.000 0.836 173 L CB 0.702 42.607 42.059 -0.257 0.000 1.112 173 L HN 0.574 nan 8.230 nan 0.000 0.465 174 T N 1.530 116.036 114.554 -0.080 0.000 2.980 174 T HA 0.183 4.534 4.350 0.001 0.000 0.252 174 T C 0.890 175.558 174.700 -0.052 0.000 0.962 174 T CA -0.193 61.869 62.100 -0.063 0.000 0.932 174 T CB 0.351 69.194 68.868 -0.043 0.000 1.188 174 T HN 0.495 nan 8.240 nan 0.000 0.500 175 R N 0.636 121.116 120.500 -0.034 0.000 2.549 175 R HA 0.643 4.983 4.340 0.001 0.000 0.259 175 R C 1.783 178.053 176.300 -0.050 0.000 1.095 175 R CA 0.161 56.253 56.100 -0.013 0.000 1.148 175 R CB 0.362 30.681 30.300 0.032 0.000 1.181 175 R HN 0.125 nan 8.270 nan 0.000 0.571 176 K N 0.760 121.152 120.400 -0.014 0.000 2.209 176 K HA -0.007 4.314 4.320 0.001 0.000 0.204 176 K C 0.955 177.386 176.600 -0.283 0.000 1.048 176 K CA 1.701 57.937 56.287 -0.085 0.000 0.940 176 K CB -0.334 32.230 32.500 0.107 0.000 0.729 176 K HN 0.789 nan 8.250 nan 0.000 0.451 177 G N -1.513 107.198 108.800 -0.149 0.000 2.645 177 G HA2 0.634 4.595 3.960 0.001 0.000 0.292 177 G HA3 0.634 4.595 3.960 0.001 0.000 0.292 177 G C -1.173 173.559 174.900 -0.280 0.000 1.415 177 G CA -0.190 44.494 45.100 -0.692 0.000 0.785 177 G HN 0.841 nan 8.290 nan 0.000 0.483 178 F N -1.972 117.556 119.950 -0.702 0.000 2.693 178 F HA 0.818 5.346 4.527 0.001 0.000 0.309 178 F C -2.177 173.408 175.800 -0.358 0.000 1.129 178 F CA -1.927 55.883 58.000 -0.317 0.000 0.948 178 F CB 1.197 40.119 39.000 -0.129 0.000 1.315 178 F HN 0.496 nan 8.300 nan 0.000 0.447 179 Y N 1.804 122.256 120.300 0.253 0.000 2.509 179 Y HA 0.759 5.310 4.550 0.002 0.000 0.341 179 Y C -0.394 175.750 175.900 0.405 0.000 1.038 179 Y CA -1.147 57.097 58.100 0.240 0.000 1.089 179 Y CB 1.941 40.631 38.460 0.382 0.000 1.241 179 Y HN 0.559 nan 8.280 nan 0.000 0.468 180 L N 2.096 123.548 121.223 0.381 0.000 2.334 180 L HA 0.942 5.283 4.340 0.001 0.000 0.272 180 L C -0.370 176.462 176.870 -0.063 0.000 1.020 180 L CA -1.079 53.864 54.840 0.172 0.000 0.812 180 L CB 1.693 43.713 42.059 -0.065 0.000 1.264 180 L HN 0.744 nan 8.230 nan 0.000 0.439 181 A N 1.667 124.370 122.820 -0.196 0.000 2.498 181 A HA 0.862 5.183 4.320 0.001 0.000 0.298 181 A C -1.531 175.699 177.584 -0.590 0.000 1.075 181 A CA -0.389 51.429 52.037 -0.366 0.000 0.714 181 A CB 1.304 20.174 19.000 -0.217 0.000 1.299 181 A HN 0.469 nan 8.150 nan 0.000 0.407 182 F N 0.715 120.588 119.950 -0.127 0.000 2.493 182 F HA 0.540 5.068 4.527 0.001 0.000 0.329 182 F C 0.380 176.069 175.800 -0.184 0.000 1.126 182 F CA -0.286 57.648 58.000 -0.111 0.000 0.937 182 F CB 2.212 40.988 39.000 -0.374 0.000 1.146 182 F HN 0.630 nan 8.300 nan 0.000 0.442 183 Q N 3.073 122.842 119.800 -0.051 0.000 2.325 183 Q HA 0.252 4.593 4.340 0.001 0.000 0.262 183 Q C -1.512 174.535 176.000 0.078 0.000 0.968 183 Q CA -0.754 54.769 55.803 -0.468 0.000 0.877 183 Q CB 1.662 29.759 28.738 -1.067 0.000 1.253 183 Q HN 0.759 nan 8.270 nan 0.000 0.448 184 D N 3.534 123.997 120.400 0.104 0.000 2.177 184 D HA 0.207 4.848 4.640 0.001 0.000 0.247 184 D C 0.503 176.745 176.300 -0.097 0.000 1.063 184 D CA -0.464 53.510 54.000 -0.043 0.000 0.867 184 D CB 0.815 41.323 40.800 -0.488 0.000 1.168 184 D HN 0.647 nan 8.370 nan 0.000 0.445 185 I N 0.525 121.068 120.570 -0.045 0.000 4.025 185 I HA 0.558 4.729 4.170 0.001 0.000 0.336 185 I C 0.889 176.976 176.117 -0.049 0.000 1.390 185 I CA -0.540 60.741 61.300 -0.032 0.000 1.099 185 I CB 0.427 38.433 38.000 0.011 0.000 1.049 185 I HN 0.532 nan 8.210 nan 0.000 0.394 186 G N 1.393 110.138 108.800 -0.091 0.000 2.330 186 G HA2 0.220 4.181 3.960 0.001 0.000 0.125 186 G HA3 0.220 4.181 3.960 0.001 0.000 0.125 186 G C -0.197 174.647 174.900 -0.093 0.000 1.060 186 G CA -0.273 44.764 45.100 -0.105 0.000 0.743 186 G HN 0.702 nan 8.290 nan 0.000 0.480 187 A N -0.952 121.810 122.820 -0.097 0.000 2.313 187 A HA 0.818 5.139 4.320 0.001 0.000 0.323 187 A C 0.269 177.807 177.584 -0.077 0.000 1.133 187 A CA -0.193 51.823 52.037 -0.034 0.000 0.847 187 A CB 1.796 20.824 19.000 0.046 0.000 1.308 187 A HN 1.458 nan 8.150 nan 0.000 0.475 188 c N 2.138 120.759 118.600 0.036 0.000 2.242 188 c HA 0.654 5.225 4.570 0.001 0.000 0.317 188 c C -0.639 173.502 174.090 0.085 0.000 1.087 188 c CA -0.199 56.171 56.329 0.070 0.000 1.535 188 c CB -1.950 40.735 42.510 0.291 0.000 1.893 188 c HN 0.553 nan 8.230 nan 0.000 0.426 189 V N 4.576 124.477 119.914 -0.023 0.000 2.680 189 V HA 0.854 4.975 4.120 0.001 0.000 0.309 189 V C 0.172 176.285 176.094 0.030 0.000 1.052 189 V CA -0.424 61.881 62.300 0.009 0.000 0.908 189 V CB 1.819 33.556 31.823 -0.143 0.000 1.001 189 V HN 0.881 nan 8.190 nan 0.000 0.431 190 A N 4.593 127.477 122.820 0.107 0.000 2.332 190 A HA 0.758 5.079 4.320 0.001 0.000 0.300 190 A C -0.976 176.689 177.584 0.135 0.000 1.153 190 A CA -0.429 51.679 52.037 0.118 0.000 0.764 190 A CB 0.909 19.966 19.000 0.096 0.000 1.174 190 A HN 0.824 nan 8.150 nan 0.000 0.467 191 L N 4.356 125.628 121.223 0.083 0.000 2.255 191 L HA 0.288 4.629 4.340 0.001 0.000 0.289 191 L C 0.226 177.099 176.870 0.005 0.000 1.046 191 L CA -0.446 54.390 54.840 -0.008 0.000 0.816 191 L CB 0.929 42.819 42.059 -0.282 0.000 1.197 191 L HN 0.779 nan 8.230 nan 0.000 0.427 192 L N 2.148 123.440 121.223 0.115 0.000 2.513 192 L HA 0.208 4.549 4.340 0.001 0.000 0.222 192 L C 0.608 177.663 176.870 0.310 0.000 1.096 192 L CA 0.568 55.525 54.840 0.194 0.000 0.857 192 L CB 0.483 42.634 42.059 0.155 0.000 1.026 192 L HN 0.510 nan 8.230 nan 0.000 0.469 193 S N -0.334 115.514 115.700 0.248 0.000 2.562 193 S HA 0.590 5.061 4.470 0.001 0.000 0.274 193 S C -1.212 173.565 174.600 0.294 0.000 1.160 193 S CA -0.359 58.038 58.200 0.329 0.000 0.933 193 S CB 2.031 65.384 63.200 0.256 0.000 1.100 193 S HN -0.171 nan 8.310 nan 0.000 0.468 194 V N 4.971 125.121 119.914 0.394 0.000 2.567 194 V HA 0.615 4.736 4.120 0.001 0.000 0.298 194 V C -0.332 176.027 176.094 0.442 0.000 1.047 194 V CA -0.665 61.893 62.300 0.430 0.000 0.880 194 V CB 1.722 33.882 31.823 0.562 0.000 1.009 194 V HN 0.820 nan 8.190 nan 0.000 0.429 195 R N 3.517 124.252 120.500 0.392 0.000 2.483 195 R HA 0.791 5.131 4.340 0.001 0.000 0.303 195 R C -1.834 174.715 176.300 0.414 0.000 0.987 195 R CA -0.344 55.982 56.100 0.377 0.000 0.881 195 R CB 2.033 32.528 30.300 0.324 0.000 1.177 195 R HN 0.539 nan 8.270 nan 0.000 0.451 196 V N 5.928 126.081 119.914 0.399 0.000 2.459 196 V HA 0.549 4.670 4.120 0.001 0.000 0.295 196 V C -1.027 175.316 176.094 0.416 0.000 1.029 196 V CA -0.633 61.880 62.300 0.354 0.000 0.874 196 V CB 1.244 33.280 31.823 0.355 0.000 0.985 196 V HN 0.776 nan 8.190 nan 0.000 0.438 197 Y N 3.768 124.223 120.300 0.257 0.000 2.597 197 Y HA 0.824 5.375 4.550 0.001 0.000 0.340 197 Y C -1.127 174.971 175.900 0.329 0.000 1.097 197 Y CA -1.798 56.437 58.100 0.224 0.000 1.037 197 Y CB 1.395 39.919 38.460 0.106 0.000 1.305 197 Y HN 0.673 nan 8.280 nan 0.000 0.463 198 Y N -0.442 120.030 120.300 0.286 0.000 2.587 198 Y HA 0.807 5.358 4.550 0.001 0.000 0.337 198 Y C -1.318 174.756 175.900 0.291 0.000 1.065 198 Y CA -1.875 56.368 58.100 0.238 0.000 1.126 198 Y CB 1.801 40.336 38.460 0.124 0.000 1.279 198 Y HN 0.554 nan 8.280 nan 0.000 0.489 199 K N 2.667 123.261 120.400 0.324 0.000 2.293 199 K HA 0.278 4.599 4.320 0.001 0.000 0.267 199 K C -1.074 175.636 176.600 0.182 0.000 1.010 199 K CA -0.973 55.406 56.287 0.153 0.000 0.875 199 K CB 1.520 34.095 32.500 0.126 0.000 1.106 199 K HN 0.713 nan 8.250 nan 0.000 0.450 200 K N 1.398 121.841 120.400 0.072 0.000 2.218 200 K HA 0.513 4.834 4.320 0.001 0.000 0.276 200 K C -0.492 176.163 176.600 0.092 0.000 1.022 200 K CA -0.547 55.821 56.287 0.134 0.000 0.946 200 K CB 0.796 33.350 32.500 0.091 0.000 1.000 200 K HN 0.660 nan 8.250 nan 0.000 0.468 201 C N 0.000 119.360 119.300 0.099 0.000 2.653 201 C HA 0.000 4.461 4.460 0.001 0.000 0.325 201 C CA 0.000 59.058 59.018 0.067 0.000 1.963 201 C CB 0.000 27.767 27.740 0.046 0.000 2.134 201 C HN 0.000 nan 8.230 nan 0.000 0.568