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 2f36_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLIVTTILEE PYVMYRKSDK PLYGNDRFEG YCLDLLKELS NILGFLYDVK DATA SEQUENCE LVPDGKYGAQ NDKGEWNGMV KELIDHRADL AVAPLTITYV REKVIDFSKP DATA SEQUENCE FMTLGISILY RKGTPIDSAD DLAKQTKIEY GAVRDGSTMT FFKKSKISTY DATA SEQUENCE EKMWAFMSSR QQSALVKNSD EGIQRVLTTD YALLMESTSI EYVTQRNcNL DATA SEQUENCE TQIGGLIDSK GYGVGTPIGS PYRDKITIAI LQLQEEGKLH MMKEKWWRGN DATA SEQUENCE GcPS 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.722 174.700 0.037 0.000 1.109 5 T CA 0.000 62.131 62.100 0.051 0.000 1.349 5 T CB 0.000 68.913 68.868 0.075 0.000 0.612 6 L N 2.814 124.065 121.223 0.047 0.000 2.410 6 L HA 0.470 4.051 4.340 -1.266 0.000 0.273 6 L C -0.501 176.377 176.870 0.012 0.000 1.152 6 L CA -0.149 54.660 54.840 -0.051 0.000 0.855 6 L CB 0.443 42.337 42.059 -0.275 0.000 1.129 6 L HN 0.352 nan 8.230 nan 0.000 0.463 7 I N 3.895 124.444 120.570 -0.036 0.000 2.315 7 I HA 0.198 3.609 4.170 -1.266 0.000 0.291 7 I C -0.238 175.847 176.117 -0.053 0.000 1.006 7 I CA -0.450 60.841 61.300 -0.014 0.000 1.265 7 I CB 1.600 39.589 38.000 -0.019 0.000 1.387 7 I HN 0.227 nan 8.210 nan 0.000 0.475 8 V N 5.395 125.292 119.914 -0.028 0.000 2.347 8 V HA 0.216 3.577 4.120 -1.266 0.000 0.280 8 V C 0.383 176.413 176.094 -0.107 0.000 1.021 8 V CA -0.462 61.787 62.300 -0.085 0.000 0.847 8 V CB 1.478 33.254 31.823 -0.078 0.000 0.990 8 V HN 0.751 nan 8.190 nan 0.000 0.444 9 T N 3.946 118.427 114.554 -0.122 0.000 2.889 9 T HA 0.566 4.156 4.350 -1.266 0.000 0.291 9 T C -0.110 174.487 174.700 -0.172 0.000 0.995 9 T CA 0.246 62.266 62.100 -0.134 0.000 1.092 9 T CB 1.201 70.001 68.868 -0.114 0.000 0.954 9 T HN 0.907 nan 8.240 nan 0.000 0.506 10 T N 3.319 117.746 114.554 -0.213 0.000 2.671 10 T HA 0.701 4.292 4.350 -1.266 0.000 0.300 10 T C -1.841 172.691 174.700 -0.281 0.000 1.238 10 T CA -0.642 61.304 62.100 -0.256 0.000 1.020 10 T CB 1.077 69.759 68.868 -0.310 0.000 1.503 10 T HN 0.697 nan 8.240 nan 0.000 0.497 11 I N 1.224 121.610 120.570 -0.307 0.000 2.841 11 I HA 0.492 3.903 4.170 -1.266 0.000 0.298 11 I C -1.281 174.687 176.117 -0.247 0.000 1.304 11 I CA -1.112 60.000 61.300 -0.314 0.000 1.019 11 I CB 1.734 39.417 38.000 -0.528 0.000 1.282 11 I HN 0.604 nan 8.210 nan 0.000 0.432 12 L N 5.528 126.642 121.223 -0.181 0.000 2.462 12 L HA 0.311 3.892 4.340 -1.266 0.000 0.272 12 L C -0.556 176.288 176.870 -0.044 0.000 1.166 12 L CA 0.543 55.314 54.840 -0.116 0.000 0.880 12 L CB 0.316 42.336 42.059 -0.065 0.000 1.142 12 L HN 0.504 nan 8.230 nan 0.000 0.473 13 E N 2.622 122.821 120.200 -0.002 0.000 2.670 13 E HA 0.083 3.674 4.350 -1.266 0.000 0.349 13 E C -1.015 175.641 176.600 0.094 0.000 0.918 13 E CA -0.382 56.078 56.400 0.101 0.000 0.774 13 E CB 0.934 30.729 29.700 0.158 0.000 1.409 13 E HN 0.514 nan 8.360 nan 0.000 0.397 14 E N 5.235 125.423 120.200 -0.021 0.000 2.360 14 E HA 0.218 3.809 4.350 -1.266 0.000 0.269 14 E C -1.680 174.503 176.600 -0.694 0.000 1.022 14 E CA -1.654 54.584 56.400 -0.269 0.000 0.887 14 E CB 0.815 30.433 29.700 -0.137 0.000 0.990 14 E HN 0.268 nan 8.360 nan 0.000 0.426 15 P HA 0.071 nan 4.420 nan 0.000 0.259 15 P C -0.376 176.472 177.300 -0.754 0.000 1.530 15 P CA 0.117 62.641 63.100 -0.959 0.000 1.022 15 P CB -0.048 30.941 31.700 -1.186 0.000 1.514 16 Y N -0.346 119.724 120.300 -0.382 0.000 2.206 16 Y HA 0.068 3.859 4.550 -1.266 0.000 0.292 16 Y C 1.308 177.040 175.900 -0.280 0.000 1.123 16 Y CA 0.662 58.629 58.100 -0.221 0.000 1.142 16 Y CB -0.103 38.303 38.460 -0.091 0.000 1.006 16 Y HN -0.277 nan 8.280 nan 0.000 0.518 17 V N 1.585 121.452 119.914 -0.078 0.000 2.524 17 V HA 0.385 3.745 4.120 -1.266 0.000 0.297 17 V C -0.617 175.397 176.094 -0.135 0.000 1.035 17 V CA -0.830 61.382 62.300 -0.147 0.000 0.867 17 V CB 1.566 33.288 31.823 -0.168 0.000 1.004 17 V HN 0.147 nan 8.190 nan 0.000 0.426 18 M N 3.325 122.857 119.600 -0.113 0.000 2.575 18 M HA 0.557 4.278 4.480 -1.266 0.000 0.284 18 M C -1.496 174.800 176.300 -0.007 0.000 1.253 18 M CA -0.621 54.642 55.300 -0.061 0.000 0.861 18 M CB 3.091 35.671 32.600 -0.033 0.000 1.733 18 M HN 0.489 nan 8.290 nan 0.000 0.462 19 Y N 1.335 121.685 120.300 0.083 0.000 2.436 19 Y HA 0.262 4.054 4.550 -1.262 0.000 0.336 19 Y C 0.615 176.520 175.900 0.008 0.000 1.049 19 Y CA -0.082 58.027 58.100 0.015 0.000 1.294 19 Y CB 0.540 38.989 38.460 -0.019 0.000 1.179 19 Y HN 0.487 nan 8.280 nan 0.000 0.520 20 R N 3.599 124.189 120.500 0.150 0.000 2.543 20 R HA 0.092 3.673 4.340 -1.266 0.000 0.277 20 R C -0.432 175.916 176.300 0.081 0.000 1.074 20 R CA -0.548 55.619 56.100 0.111 0.000 1.076 20 R CB 0.542 30.895 30.300 0.088 0.000 0.993 20 R HN 0.404 nan 8.270 nan 0.000 0.459 21 K N 1.853 122.297 120.400 0.073 0.000 2.183 21 K HA 0.273 3.833 4.320 -1.266 0.000 0.274 21 K C -1.484 175.136 176.600 0.033 0.000 1.009 21 K CA -0.103 56.209 56.287 0.043 0.000 0.888 21 K CB 1.525 34.052 32.500 0.046 0.000 1.078 21 K HN 0.637 nan 8.250 nan 0.000 0.459 22 S N 2.680 118.388 115.700 0.014 0.000 2.543 22 S HA 0.253 3.964 4.470 -1.266 0.000 0.274 22 S C -0.490 174.110 174.600 -0.001 0.000 1.149 22 S CA -0.589 57.619 58.200 0.012 0.000 0.866 22 S CB 0.863 64.074 63.200 0.018 0.000 1.111 22 S HN 0.545 nan 8.310 nan 0.000 0.457 23 D N 2.000 122.401 120.400 0.003 0.000 2.323 23 D HA 0.130 4.010 4.640 -1.266 0.000 0.209 23 D C 0.358 176.656 176.300 -0.003 0.000 0.973 23 D CA 0.827 54.825 54.000 -0.003 0.000 0.874 23 D CB 0.240 41.040 40.800 -0.000 0.000 0.930 23 D HN 0.453 nan 8.370 nan 0.000 0.521 24 K N 1.160 121.563 120.400 0.006 0.000 2.117 24 K HA 0.282 3.843 4.320 -1.266 0.000 0.240 24 K C -2.231 174.373 176.600 0.008 0.000 1.031 24 K CA -1.284 55.013 56.287 0.016 0.000 0.909 24 K CB 0.281 32.800 32.500 0.032 0.000 1.097 24 K HN -0.057 nan 8.250 nan 0.000 0.492 25 P HA 0.225 nan 4.420 nan 0.000 0.292 25 P C -1.169 176.137 177.300 0.010 0.000 1.287 25 P CA -0.257 62.831 63.100 -0.019 0.000 0.800 25 P CB 0.655 32.371 31.700 0.026 0.000 0.945 26 L N 4.349 125.519 121.223 -0.087 0.000 2.282 26 L HA 0.396 3.976 4.340 -1.266 0.000 0.288 26 L C -0.090 176.708 176.870 -0.121 0.000 1.033 26 L CA -0.942 53.880 54.840 -0.029 0.000 0.807 26 L CB 0.612 42.639 42.059 -0.054 0.000 1.209 26 L HN 0.358 nan 8.230 nan 0.000 0.423 27 Y N 1.853 122.135 120.300 -0.030 0.000 2.328 27 Y HA 0.442 4.231 4.550 -1.268 0.000 0.337 27 Y C 1.328 177.218 175.900 -0.017 0.000 1.008 27 Y CA 0.525 58.610 58.100 -0.024 0.000 1.129 27 Y CB 1.704 40.153 38.460 -0.018 0.000 1.185 27 Y HN 0.874 nan 8.280 nan 0.000 0.476 28 G N 3.104 111.960 108.800 0.094 0.000 2.699 28 G HA2 -0.503 2.698 3.960 -1.266 0.000 0.347 28 G HA3 -0.503 2.698 3.960 -1.266 0.000 0.347 28 G C 1.309 176.289 174.900 0.133 0.000 1.225 28 G CA 1.232 46.393 45.100 0.102 0.000 0.973 28 G HN 0.701 nan 8.290 nan 0.000 0.551 29 N N 1.787 120.583 118.700 0.159 0.000 2.192 29 N HA -0.066 3.914 4.740 -1.266 0.000 0.188 29 N C 1.582 177.229 175.510 0.228 0.000 1.013 29 N CA 1.735 54.935 53.050 0.251 0.000 0.863 29 N CB -0.522 38.042 38.487 0.129 0.000 0.990 29 N HN 0.566 nan 8.380 nan 0.000 0.430 30 D N 0.408 120.880 120.400 0.119 0.000 2.350 30 D HA -0.063 3.818 4.640 -1.266 0.000 0.216 30 D C 1.626 177.932 176.300 0.011 0.000 0.968 30 D CA 0.356 54.408 54.000 0.087 0.000 0.894 30 D CB -0.128 40.725 40.800 0.088 0.000 0.909 30 D HN 0.345 nan 8.370 nan 0.000 0.520 31 R N -0.598 119.829 120.500 -0.122 0.000 2.189 31 R HA 0.017 3.598 4.340 -1.266 0.000 0.223 31 R C 0.265 176.317 176.300 -0.414 0.000 1.092 31 R CA 0.521 56.418 56.100 -0.338 0.000 0.989 31 R CB 0.057 29.996 30.300 -0.603 0.000 0.876 31 R HN 0.153 nan 8.270 nan 0.000 0.457 32 F N 0.245 120.226 119.950 0.052 0.000 2.523 32 F HA 0.321 4.094 4.527 -1.257 0.000 0.329 32 F C 0.273 176.062 175.800 -0.018 0.000 1.061 32 F CA -1.114 56.870 58.000 -0.026 0.000 0.967 32 F CB 1.534 40.485 39.000 -0.083 0.000 1.218 32 F HN -0.074 nan 8.300 nan 0.000 0.480 33 E N 0.223 120.501 120.200 0.130 0.000 2.445 33 E HA 0.814 4.404 4.350 -1.266 0.000 0.279 33 E C -0.798 175.636 176.600 -0.276 0.000 1.018 33 E CA -1.320 55.084 56.400 0.008 0.000 0.816 33 E CB 2.386 32.159 29.700 0.122 0.000 1.356 33 E HN 0.984 nan 8.360 nan 0.000 0.462 34 G N -0.259 108.123 108.800 -0.698 0.000 2.347 34 G HA2 -0.145 3.056 3.960 -1.266 0.000 0.477 34 G HA3 -0.145 3.056 3.960 -1.266 0.000 0.477 34 G C -0.429 173.714 174.900 -1.262 0.000 1.349 34 G CA -0.313 43.939 45.100 -1.413 0.000 1.000 34 G HN 0.699 nan 8.290 nan 0.000 0.605 35 Y N -0.094 119.333 120.300 -1.456 0.000 2.069 35 Y HA -0.269 3.520 4.550 -1.268 0.000 0.278 35 Y C 3.053 178.804 175.900 -0.249 0.000 1.175 35 Y CA 3.351 61.089 58.100 -0.603 0.000 1.134 35 Y CB -0.401 38.021 38.460 -0.063 0.000 0.965 35 Y HN 0.585 nan 8.280 nan 0.000 0.498 36 C N -0.107 119.189 119.300 -0.007 0.000 2.432 36 C HA -0.098 3.602 4.460 -1.266 0.000 0.280 36 C C 2.640 177.509 174.990 -0.201 0.000 1.353 36 C CA 0.890 59.855 59.018 -0.088 0.000 1.766 36 C CB -1.472 26.252 27.740 -0.027 0.000 1.924 36 C HN 0.591 nan 8.230 nan 0.000 0.509 37 L N 0.378 121.483 121.223 -0.197 0.000 2.131 37 L HA -0.047 3.533 4.340 -1.266 0.000 0.206 37 L C 2.174 178.984 176.870 -0.100 0.000 1.087 37 L CA 1.405 56.173 54.840 -0.120 0.000 0.767 37 L CB -0.549 41.478 42.059 -0.053 0.000 0.917 37 L HN 0.179 nan 8.230 nan 0.000 0.441 38 D N -0.248 120.079 120.400 -0.121 0.000 2.144 38 D HA -0.164 3.716 4.640 -1.266 0.000 0.200 38 D C 2.042 178.243 176.300 -0.165 0.000 0.978 38 D CA 0.966 54.928 54.000 -0.063 0.000 0.833 38 D CB -0.103 40.728 40.800 0.051 0.000 0.961 38 D HN 0.090 nan 8.370 nan 0.000 0.470 39 L N 0.520 121.562 121.223 -0.302 0.000 2.017 39 L HA -0.084 3.496 4.340 -1.266 0.000 0.208 39 L C 2.032 178.763 176.870 -0.231 0.000 1.073 39 L CA 1.337 55.988 54.840 -0.316 0.000 0.745 39 L CB -0.812 40.975 42.059 -0.455 0.000 0.894 39 L HN 0.019 nan 8.230 nan 0.000 0.432 40 L N -0.444 120.632 121.223 -0.246 0.000 2.127 40 L HA -0.214 3.366 4.340 -1.266 0.000 0.211 40 L C 2.407 179.109 176.870 -0.281 0.000 1.089 40 L CA 1.761 56.427 54.840 -0.291 0.000 0.757 40 L CB -0.698 41.137 42.059 -0.373 0.000 0.899 40 L HN 0.288 nan 8.230 nan 0.000 0.434 41 K N -0.857 119.458 120.400 -0.141 0.000 2.001 41 K HA -0.126 3.435 4.320 -1.266 0.000 0.208 41 K C 1.996 178.534 176.600 -0.104 0.000 1.048 41 K CA 1.276 57.529 56.287 -0.056 0.000 0.932 41 K CB -0.159 32.343 32.500 0.004 0.000 0.715 41 K HN 0.283 nan 8.250 nan 0.000 0.437 42 E N 1.216 121.356 120.200 -0.099 0.000 2.049 42 E HA -0.220 3.370 4.350 -1.266 0.000 0.198 42 E C 2.170 178.705 176.600 -0.109 0.000 1.007 42 E CA 1.226 57.575 56.400 -0.085 0.000 0.809 42 E CB -0.386 29.271 29.700 -0.071 0.000 0.749 42 E HN 0.269 nan 8.360 nan 0.000 0.450 43 L N 1.195 122.345 121.223 -0.121 0.000 1.990 43 L HA -0.249 3.332 4.340 -1.266 0.000 0.213 43 L C 2.783 179.458 176.870 -0.325 0.000 1.072 43 L CA 1.837 56.629 54.840 -0.080 0.000 0.755 43 L CB -0.789 41.301 42.059 0.052 0.000 0.889 43 L HN 0.181 nan 8.230 nan 0.000 0.432 44 S N -0.447 114.825 115.700 -0.713 0.000 2.399 44 S HA -0.164 3.546 4.470 -1.266 0.000 0.231 44 S C 1.734 176.030 174.600 -0.507 0.000 1.022 44 S CA 1.396 58.870 58.200 -1.210 0.000 0.983 44 S CB -0.469 62.261 63.200 -0.783 0.000 0.803 44 S HN 0.424 nan 8.310 nan 0.000 0.480 45 N N 1.588 120.134 118.700 -0.256 0.000 2.300 45 N HA 0.205 4.186 4.740 -1.266 0.000 0.179 45 N C 1.705 177.166 175.510 -0.082 0.000 1.016 45 N CA 1.144 54.117 53.050 -0.129 0.000 0.876 45 N CB -0.401 38.041 38.487 -0.076 0.000 0.979 45 N HN 0.480 nan 8.380 nan 0.000 0.432 46 I N 0.593 121.120 120.570 -0.071 0.000 2.233 46 I HA -0.129 3.281 4.170 -1.266 0.000 0.243 46 I C 1.715 177.846 176.117 0.023 0.000 1.093 46 I CA 0.850 62.143 61.300 -0.012 0.000 1.380 46 I CB 0.006 38.011 38.000 0.008 0.000 1.067 46 I HN 0.012 nan 8.210 nan 0.000 0.413 47 L N 0.197 121.446 121.223 0.042 0.000 2.446 47 L HA 0.225 3.805 4.340 -1.266 0.000 0.219 47 L C 1.030 178.002 176.870 0.169 0.000 1.116 47 L CA 0.351 55.291 54.840 0.166 0.000 0.844 47 L CB -0.417 41.875 42.059 0.388 0.000 0.970 47 L HN 0.449 nan 8.230 nan 0.000 0.457 48 G N 1.633 110.450 108.800 0.030 0.000 2.417 48 G HA2 -0.285 2.916 3.960 -1.266 0.000 0.291 48 G HA3 -0.285 2.916 3.960 -1.266 0.000 0.291 48 G C -0.346 174.652 174.900 0.163 0.000 1.094 48 G CA 0.214 45.342 45.100 0.048 0.000 1.146 48 G HN 0.342 nan 8.290 nan 0.000 0.519 49 F N -1.517 118.495 119.950 0.102 0.000 2.613 49 F HA 0.878 5.007 4.527 -0.664 0.000 0.314 49 F C -0.465 175.415 175.800 0.133 0.000 1.075 49 F CA -2.271 55.792 58.000 0.106 0.000 0.945 49 F CB 1.258 40.304 39.000 0.077 0.000 1.310 49 F HN 0.110 nan 8.300 nan 0.000 0.467 50 L N 2.422 123.870 121.223 0.375 0.000 2.334 50 L HA 0.676 4.257 4.340 -1.266 0.000 0.270 50 L C -1.057 176.043 176.870 0.384 0.000 1.018 50 L CA -1.196 53.775 54.840 0.218 0.000 0.811 50 L CB 1.919 44.024 42.059 0.078 0.000 1.271 50 L HN 0.908 nan 8.230 nan 0.000 0.443 51 Y N -1.334 119.055 120.300 0.147 0.000 2.656 51 Y HA 0.599 4.400 4.550 -1.248 0.000 0.334 51 Y C -1.658 174.281 175.900 0.066 0.000 1.179 51 Y CA -1.397 56.776 58.100 0.120 0.000 1.050 51 Y CB 1.413 39.998 38.460 0.208 0.000 1.308 51 Y HN 0.370 nan 8.280 nan 0.000 0.456 52 D N 1.559 122.063 120.400 0.174 0.000 2.505 52 D HA 0.383 4.263 4.640 -1.266 0.000 0.250 52 D C -1.421 174.964 176.300 0.142 0.000 1.164 52 D CA -0.306 53.754 54.000 0.100 0.000 0.870 52 D CB 2.255 43.089 40.800 0.057 0.000 1.160 52 D HN 0.569 nan 8.370 nan 0.000 0.549 53 V N 4.997 125.007 119.914 0.160 0.000 2.427 53 V HA 0.226 3.587 4.120 -1.266 0.000 0.268 53 V C 0.552 176.628 176.094 -0.030 0.000 1.046 53 V CA -0.011 62.301 62.300 0.019 0.000 0.970 53 V CB 0.601 32.370 31.823 -0.091 0.000 1.001 53 V HN 0.316 nan 8.190 nan 0.000 0.476 54 K N 5.524 125.877 120.400 -0.079 0.000 2.413 54 K HA 0.544 4.104 4.320 -1.266 0.000 0.257 54 K C -0.851 175.679 176.600 -0.118 0.000 0.946 54 K CA -0.710 55.550 56.287 -0.045 0.000 0.823 54 K CB 2.220 34.714 32.500 -0.011 0.000 1.109 54 K HN 0.510 nan 8.250 nan 0.000 0.427 55 L N 2.704 123.873 121.223 -0.091 0.000 2.453 55 L HA 0.099 3.679 4.340 -1.266 0.000 0.272 55 L C 0.605 177.432 176.870 -0.071 0.000 1.182 55 L CA -0.415 54.358 54.840 -0.112 0.000 0.858 55 L CB 0.849 42.894 42.059 -0.023 0.000 1.120 55 L HN 0.362 nan 8.230 nan 0.000 0.474 56 V N 7.036 126.888 119.914 -0.104 0.000 2.493 56 V HA 0.015 3.376 4.120 -1.266 0.000 0.292 56 V C -1.175 174.894 176.094 -0.042 0.000 1.016 56 V CA -0.877 61.376 62.300 -0.079 0.000 1.097 56 V CB 1.150 32.908 31.823 -0.109 0.000 0.947 56 V HN 0.665 nan 8.190 nan 0.000 0.479 57 P HA -0.148 nan 4.420 nan 0.000 0.216 57 P C 0.901 178.201 177.300 0.001 0.000 1.153 57 P CA 1.603 64.702 63.100 -0.001 0.000 0.858 57 P CB 0.023 31.726 31.700 0.005 0.000 0.789 58 D N -1.620 118.778 120.400 -0.003 0.000 2.336 58 D HA 0.071 3.951 4.640 -1.266 0.000 0.229 58 D C 1.231 177.530 176.300 -0.002 0.000 1.061 58 D CA 0.479 54.482 54.000 0.005 0.000 0.875 58 D CB -1.336 39.474 40.800 0.016 0.000 0.904 58 D HN 0.183 nan 8.370 nan 0.000 0.525 59 G N 0.374 109.158 108.800 -0.026 0.000 2.321 59 G HA2 -0.348 2.853 3.960 -1.266 0.000 0.287 59 G HA3 -0.348 2.853 3.960 -1.266 0.000 0.287 59 G C -0.042 174.821 174.900 -0.062 0.000 1.018 59 G CA 0.639 45.709 45.100 -0.050 0.000 0.855 59 G HN 0.507 nan 8.290 nan 0.000 0.507 60 K N -1.890 118.476 120.400 -0.058 0.000 2.328 60 K HA 0.586 4.147 4.320 -1.266 0.000 0.246 60 K C 0.550 177.116 176.600 -0.057 0.000 0.955 60 K CA -1.130 55.155 56.287 -0.004 0.000 0.817 60 K CB 1.266 33.804 32.500 0.065 0.000 1.208 60 K HN -0.009 nan 8.250 nan 0.000 0.432 61 Y N 0.613 120.935 120.300 0.037 0.000 2.176 61 Y HA 0.080 3.869 4.550 -1.268 0.000 0.291 61 Y C 1.133 177.083 175.900 0.084 0.000 1.122 61 Y CA 1.188 59.311 58.100 0.038 0.000 1.128 61 Y CB 0.457 38.940 38.460 0.039 0.000 1.005 61 Y HN 0.787 nan 8.280 nan 0.000 0.509 62 G N -0.782 108.194 108.800 0.293 0.000 2.380 62 G HA2 0.479 3.679 3.960 -1.266 0.000 0.250 62 G HA3 0.479 3.679 3.960 -1.266 0.000 0.250 62 G C -1.715 173.396 174.900 0.352 0.000 1.578 62 G CA -0.526 44.763 45.100 0.316 0.000 0.974 62 G HN 0.462 nan 8.290 nan 0.000 0.680 63 A N 1.927 124.868 122.820 0.202 0.000 2.587 63 A HA 0.890 4.451 4.320 -1.266 0.000 0.293 63 A C -0.380 176.860 177.584 -0.574 0.000 1.087 63 A CA -0.542 51.401 52.037 -0.157 0.000 0.692 63 A CB 1.990 20.929 19.000 -0.103 0.000 1.291 63 A HN 1.115 nan 8.150 nan 0.000 0.407 64 Q N 1.390 120.496 119.800 -1.157 0.000 2.322 64 Q HA 0.330 3.911 4.340 -1.266 0.000 0.256 64 Q C -0.058 175.623 176.000 -0.531 0.000 0.960 64 Q CA -0.680 54.398 55.803 -1.208 0.000 0.934 64 Q CB 0.570 28.408 28.738 -1.500 0.000 1.200 64 Q HN 0.857 nan 8.270 nan 0.000 0.435 65 N N 2.919 121.424 118.700 -0.326 0.000 2.347 65 N HA -0.023 3.958 4.740 -1.266 0.000 0.253 65 N C -0.006 175.417 175.510 -0.144 0.000 1.274 65 N CA -0.062 52.885 53.050 -0.171 0.000 0.941 65 N CB 0.474 38.909 38.487 -0.088 0.000 1.200 65 N HN 0.458 nan 8.380 nan 0.000 0.514 66 D N -0.390 119.963 120.400 -0.079 0.000 2.218 66 D HA -0.109 3.771 4.640 -1.266 0.000 0.204 66 D C 1.121 177.393 176.300 -0.047 0.000 0.976 66 D CA 1.290 55.257 54.000 -0.055 0.000 0.853 66 D CB -0.075 40.713 40.800 -0.019 0.000 0.939 66 D HN 0.501 nan 8.370 nan 0.000 0.481 67 K N -0.463 119.912 120.400 -0.042 0.000 2.209 67 K HA 0.047 3.608 4.320 -1.266 0.000 0.204 67 K C 1.485 178.068 176.600 -0.029 0.000 1.048 67 K CA 1.028 57.300 56.287 -0.025 0.000 0.940 67 K CB -0.154 32.337 32.500 -0.015 0.000 0.729 67 K HN 0.230 nan 8.250 nan 0.000 0.451 68 G N -0.010 108.752 108.800 -0.064 0.000 2.192 68 G HA2 -0.203 2.997 3.960 -1.266 0.000 0.193 68 G HA3 -0.203 2.997 3.960 -1.266 0.000 0.193 68 G C -0.524 174.344 174.900 -0.053 0.000 0.999 68 G CA -0.278 44.784 45.100 -0.064 0.000 0.659 68 G HN 0.308 nan 8.290 nan 0.000 0.503 69 E N -0.596 119.569 120.200 -0.058 0.000 2.266 69 E HA 0.499 4.090 4.350 -1.266 0.000 0.277 69 E C -0.367 176.198 176.600 -0.059 0.000 1.018 69 E CA -0.733 55.673 56.400 0.011 0.000 0.840 69 E CB 0.941 30.659 29.700 0.028 0.000 1.082 69 E HN 0.325 nan 8.360 nan 0.000 0.395 70 W N 2.113 123.407 121.300 -0.009 0.000 2.436 70 W HA 0.227 4.134 4.660 -1.254 0.000 0.347 70 W C 0.422 176.936 176.519 -0.008 0.000 1.136 70 W CA -0.192 57.147 57.345 -0.010 0.000 1.286 70 W CB 0.852 30.299 29.460 -0.021 0.000 1.253 70 W HN 0.560 nan 8.180 nan 0.000 0.617 71 N N 0.146 119.008 118.700 0.269 0.000 3.229 71 N HA 0.779 4.759 4.740 -1.266 0.000 0.315 71 N C 0.225 175.833 175.510 0.162 0.000 1.520 71 N CA -0.130 53.013 53.050 0.155 0.000 0.769 71 N CB 0.334 38.876 38.487 0.092 0.000 1.766 71 N HN 0.770 nan 8.380 nan 0.000 0.618 72 G N -0.507 108.346 108.800 0.088 0.000 2.598 72 G HA2 -0.288 2.913 3.960 -1.266 0.000 0.244 72 G HA3 -0.288 2.913 3.960 -1.266 0.000 0.244 72 G C 0.536 175.444 174.900 0.013 0.000 1.302 72 G CA 0.391 45.523 45.100 0.053 0.000 0.903 72 G HN 0.665 nan 8.290 nan 0.000 0.575 73 M N -0.360 119.229 119.600 -0.019 0.000 2.296 73 M HA -0.053 3.667 4.480 -1.266 0.000 0.265 73 M C 2.705 178.960 176.300 -0.075 0.000 1.064 73 M CA 1.675 56.937 55.300 -0.062 0.000 1.109 73 M CB -0.364 32.184 32.600 -0.086 0.000 1.396 73 M HN 0.363 nan 8.290 nan 0.000 0.430 74 V N 0.307 120.196 119.914 -0.043 0.000 2.358 74 V HA -0.246 3.115 4.120 -1.266 0.000 0.246 74 V C 2.350 178.327 176.094 -0.195 0.000 1.047 74 V CA 1.729 63.931 62.300 -0.164 0.000 1.035 74 V CB -0.613 31.111 31.823 -0.164 0.000 0.658 74 V HN 0.367 nan 8.190 nan 0.000 0.452 75 K N 0.322 120.693 120.400 -0.048 0.000 2.148 75 K HA -0.129 3.432 4.320 -1.266 0.000 0.204 75 K C 2.038 178.592 176.600 -0.078 0.000 1.050 75 K CA 1.205 57.474 56.287 -0.030 0.000 0.942 75 K CB -0.263 32.283 32.500 0.076 0.000 0.724 75 K HN 0.383 nan 8.250 nan 0.000 0.446 76 E N 0.349 120.505 120.200 -0.075 0.000 2.153 76 E HA -0.148 3.443 4.350 -1.266 0.000 0.194 76 E C 1.979 178.507 176.600 -0.121 0.000 0.988 76 E CA 0.995 57.348 56.400 -0.079 0.000 0.811 76 E CB -0.101 29.556 29.700 -0.072 0.000 0.746 76 E HN 0.359 nan 8.360 nan 0.000 0.466 77 L N 0.167 121.285 121.223 -0.175 0.000 2.095 77 L HA -0.032 3.548 4.340 -1.266 0.000 0.204 77 L C 2.543 179.214 176.870 -0.331 0.000 1.080 77 L CA 0.573 55.273 54.840 -0.233 0.000 0.759 77 L CB -0.316 41.584 42.059 -0.266 0.000 0.914 77 L HN 0.047 nan 8.230 nan 0.000 0.439 78 I N 0.209 120.586 120.570 -0.321 0.000 2.264 78 I HA -0.286 3.125 4.170 -1.266 0.000 0.248 78 I C 1.382 177.293 176.117 -0.343 0.000 1.111 78 I CA 1.258 62.348 61.300 -0.350 0.000 1.382 78 I CB -0.290 37.537 38.000 -0.289 0.000 1.060 78 I HN 0.270 nan 8.210 nan 0.000 0.418 79 D N -0.683 119.588 120.400 -0.215 0.000 2.340 79 D HA -0.031 3.850 4.640 -1.266 0.000 0.220 79 D C 0.462 176.747 176.300 -0.025 0.000 1.039 79 D CA 0.386 54.326 54.000 -0.101 0.000 0.866 79 D CB -0.072 40.708 40.800 -0.034 0.000 0.913 79 D HN 0.274 nan 8.370 nan 0.000 0.523 80 H N -1.172 117.864 119.070 -0.058 0.000 2.992 80 H HA -0.178 3.612 4.556 -1.276 0.000 0.266 80 H C 1.470 176.770 175.328 -0.046 0.000 1.200 80 H CA 0.872 56.889 56.048 -0.053 0.000 1.135 80 H CB -1.342 28.397 29.762 -0.039 0.000 1.282 80 H HN 0.279 nan 8.280 nan 0.000 0.351 81 R N 0.369 120.885 120.500 0.027 0.000 2.240 81 R HA 0.345 3.925 4.340 -1.266 0.000 0.203 81 R C 0.692 176.985 176.300 -0.012 0.000 1.011 81 R CA 0.956 57.062 56.100 0.009 0.000 1.007 81 R CB 0.615 30.911 30.300 -0.007 0.000 0.911 81 R HN 0.273 nan 8.270 nan 0.000 0.468 82 A N -0.546 122.254 122.820 -0.034 0.000 2.454 82 A HA 0.315 3.876 4.320 -1.266 0.000 0.302 82 A C -0.680 176.865 177.584 -0.065 0.000 1.079 82 A CA -0.841 51.161 52.037 -0.058 0.000 0.731 82 A CB 1.543 20.492 19.000 -0.084 0.000 1.299 82 A HN 0.132 nan 8.150 nan 0.000 0.413 83 D N 0.152 120.496 120.400 -0.094 0.000 2.240 83 D HA 0.163 4.043 4.640 -1.266 0.000 0.206 83 D C 0.076 176.273 176.300 -0.172 0.000 0.963 83 D CA 1.308 55.234 54.000 -0.124 0.000 0.863 83 D CB 0.275 40.955 40.800 -0.200 0.000 0.973 83 D HN 0.449 nan 8.370 nan 0.000 0.501 84 L N -0.238 120.870 121.223 -0.192 0.000 2.424 84 L HA 0.586 4.166 4.340 -1.266 0.000 0.258 84 L C -1.050 175.728 176.870 -0.154 0.000 0.995 84 L CA -1.100 53.627 54.840 -0.188 0.000 0.821 84 L CB 2.495 44.407 42.059 -0.245 0.000 1.383 84 L HN -0.276 nan 8.230 nan 0.000 0.410 85 A N 2.018 124.759 122.820 -0.132 0.000 2.285 85 A HA 0.727 4.287 4.320 -1.266 0.000 0.310 85 A C -0.800 176.745 177.584 -0.064 0.000 1.266 85 A CA -0.446 51.526 52.037 -0.109 0.000 0.832 85 A CB 0.976 19.913 19.000 -0.105 0.000 1.163 85 A HN 0.363 nan 8.150 nan 0.000 0.499 86 V N 2.301 122.157 119.914 -0.095 0.000 2.293 86 V HA 0.749 4.109 4.120 -1.266 0.000 0.275 86 V C 0.352 176.393 176.094 -0.088 0.000 1.021 86 V CA 0.519 62.767 62.300 -0.086 0.000 0.815 86 V CB 0.187 31.914 31.823 -0.161 0.000 1.025 86 V HN 1.367 nan 8.190 nan 0.000 0.448 87 A N 6.507 129.328 122.820 0.002 0.000 2.540 87 A HA 0.830 4.391 4.320 -1.266 0.000 0.291 87 A C -3.089 174.480 177.584 -0.024 0.000 1.083 87 A CA -1.054 50.957 52.037 -0.043 0.000 0.650 87 A CB 1.550 20.490 19.000 -0.099 0.000 1.292 87 A HN 0.413 nan 8.150 nan 0.000 0.435 88 P HA 0.293 nan 4.420 nan 0.000 0.241 88 P C -0.772 176.124 177.300 -0.672 0.000 1.760 88 P CA 0.203 62.639 63.100 -1.108 0.000 1.081 88 P CB -0.363 30.156 31.700 -1.968 0.000 1.975 89 L N 2.960 124.101 121.223 -0.136 0.000 2.260 89 L HA 0.308 3.889 4.340 -1.266 0.000 0.289 89 L C 0.135 177.127 176.870 0.204 0.000 1.057 89 L CA 0.221 55.140 54.840 0.132 0.000 0.811 89 L CB 0.654 42.864 42.059 0.252 0.000 1.184 89 L HN 0.026 nan 8.230 nan 0.000 0.429 90 T N 6.271 120.925 114.554 0.167 0.000 2.884 90 T HA 0.350 3.941 4.350 -1.266 0.000 0.298 90 T C 0.471 175.079 174.700 -0.154 0.000 0.998 90 T CA 0.001 62.153 62.100 0.087 0.000 1.124 90 T CB 0.241 69.131 68.868 0.036 0.000 0.931 90 T HN 0.407 nan 8.240 nan 0.000 0.531 91 I N 4.380 124.670 120.570 -0.466 0.000 2.363 91 I HA 0.233 3.643 4.170 -1.266 0.000 0.292 91 I C 1.012 176.861 176.117 -0.445 0.000 1.075 91 I CA -0.119 60.587 61.300 -0.989 0.000 1.333 91 I CB 0.148 37.641 38.000 -0.845 0.000 1.415 91 I HN 0.727 nan 8.210 nan 0.000 0.502 92 T N 1.813 116.201 114.554 -0.277 0.000 2.901 92 T HA 0.297 3.887 4.350 -1.266 0.000 0.293 92 T C 0.708 175.413 174.700 0.008 0.000 1.084 92 T CA -0.731 61.320 62.100 -0.082 0.000 1.008 92 T CB 1.247 70.075 68.868 -0.067 0.000 1.170 92 T HN 0.522 nan 8.240 nan 0.000 0.509 93 Y N 1.619 121.932 120.300 0.022 0.000 2.293 93 Y HA 0.045 3.836 4.550 -1.266 0.000 0.291 93 Y C 2.189 178.148 175.900 0.098 0.000 1.137 93 Y CA 1.242 59.370 58.100 0.046 0.000 1.202 93 Y CB -1.278 37.194 38.460 0.020 0.000 0.990 93 Y HN 0.437 nan 8.280 nan 0.000 0.537 94 V N 0.273 119.876 119.914 -0.517 0.000 2.427 94 V HA -0.159 3.201 4.120 -1.266 0.000 0.248 94 V C 2.211 178.398 176.094 0.155 0.000 1.051 94 V CA 1.753 63.941 62.300 -0.188 0.000 1.048 94 V CB -0.714 30.966 31.823 -0.239 0.000 0.666 94 V HN 0.380 nan 8.190 nan 0.000 0.456 95 R N -0.075 120.522 120.500 0.163 0.000 2.119 95 R HA 0.029 3.610 4.340 -1.266 0.000 0.222 95 R C 2.408 178.771 176.300 0.105 0.000 1.088 95 R CA 1.160 57.329 56.100 0.115 0.000 0.984 95 R CB -0.353 30.102 30.300 0.259 0.000 0.884 95 R HN 0.523 nan 8.270 nan 0.000 0.447 96 E N 1.199 121.542 120.200 0.238 0.000 2.267 96 E HA -0.193 3.398 4.350 -1.266 0.000 0.197 96 E C 1.492 178.144 176.600 0.087 0.000 0.998 96 E CA 1.133 57.660 56.400 0.212 0.000 0.830 96 E CB 0.074 29.902 29.700 0.214 0.000 0.751 96 E HN 0.350 nan 8.360 nan 0.000 0.491 97 K N 0.232 120.678 120.400 0.078 0.000 2.217 97 K HA -0.075 3.485 4.320 -1.266 0.000 0.202 97 K C 2.079 178.666 176.600 -0.021 0.000 1.051 97 K CA 1.255 57.575 56.287 0.056 0.000 0.952 97 K CB 0.257 32.824 32.500 0.112 0.000 0.736 97 K HN 0.100 nan 8.250 nan 0.000 0.453 98 V N -1.917 117.919 119.914 -0.131 0.000 3.612 98 V HA 0.292 3.652 4.120 -1.266 0.000 0.268 98 V C 0.569 176.469 176.094 -0.324 0.000 1.365 98 V CA -0.380 61.758 62.300 -0.269 0.000 1.044 98 V CB -0.360 31.140 31.823 -0.538 0.000 0.820 98 V HN 0.169 nan 8.190 nan 0.000 0.444 99 I N -3.299 117.082 120.570 -0.315 0.000 3.279 99 I HA 0.757 4.167 4.170 -1.266 0.000 0.315 99 I C -1.542 174.391 176.117 -0.306 0.000 1.225 99 I CA -0.810 60.275 61.300 -0.358 0.000 0.947 99 I CB 2.061 39.752 38.000 -0.516 0.000 1.293 99 I HN -0.192 nan 8.210 nan 0.000 0.468 100 D N 0.834 121.043 120.400 -0.318 0.000 2.326 100 D HA 0.683 4.564 4.640 -1.266 0.000 0.248 100 D C -1.410 174.680 176.300 -0.350 0.000 1.001 100 D CA 0.165 54.050 54.000 -0.193 0.000 0.961 100 D CB 2.036 42.787 40.800 -0.082 0.000 1.183 100 D HN 0.384 nan 8.370 nan 0.000 0.502 101 F N -0.287 119.661 119.950 -0.003 0.000 2.601 101 F HA 0.242 4.013 4.527 -1.260 0.000 0.309 101 F C 0.690 176.512 175.800 0.037 0.000 1.089 101 F CA -0.916 57.095 58.000 0.019 0.000 0.940 101 F CB 1.634 40.643 39.000 0.015 0.000 1.273 101 F HN 0.149 nan 8.300 nan 0.000 0.450 102 S N 1.482 117.355 115.700 0.288 0.000 2.624 102 S HA 0.435 4.146 4.470 -1.266 0.000 0.263 102 S C -0.105 174.604 174.600 0.182 0.000 1.287 102 S CA -0.981 57.342 58.200 0.205 0.000 0.990 102 S CB 0.718 64.046 63.200 0.213 0.000 0.950 102 S HN 0.401 nan 8.310 nan 0.000 0.561 103 K N 1.397 121.875 120.400 0.130 0.000 2.336 103 K HA 0.297 3.857 4.320 -1.266 0.000 0.262 103 K C -2.469 174.181 176.600 0.084 0.000 0.992 103 K CA -1.668 54.667 56.287 0.080 0.000 0.927 103 K CB -0.589 31.952 32.500 0.068 0.000 0.956 103 K HN 0.496 nan 8.250 nan 0.000 0.495 104 P HA 0.090 nan 4.420 nan 0.000 0.275 104 P C 0.200 177.514 177.300 0.024 0.000 1.228 104 P CA -0.174 62.881 63.100 -0.076 0.000 0.786 104 P CB 0.166 31.760 31.700 -0.177 0.000 0.927 105 F N 0.170 120.192 119.950 0.120 0.000 2.698 105 F HA 0.479 4.246 4.527 -1.266 0.000 0.295 105 F C 0.572 176.458 175.800 0.143 0.000 1.124 105 F CA -0.073 58.022 58.000 0.159 0.000 1.426 105 F CB 0.099 39.238 39.000 0.231 0.000 1.120 105 F HN 0.114 nan 8.300 nan 0.000 0.583 106 M N 1.157 120.652 119.600 -0.176 0.000 2.471 106 M HA 0.401 4.122 4.480 -1.266 0.000 0.284 106 M C -1.304 174.797 176.300 -0.333 0.000 1.203 106 M CA -0.508 54.703 55.300 -0.149 0.000 0.915 106 M CB 2.220 34.786 32.600 -0.056 0.000 1.734 106 M HN 0.130 nan 8.290 nan 0.000 0.485 107 T N 1.750 116.135 114.554 -0.281 0.000 2.945 107 T HA 0.886 4.477 4.350 -1.266 0.000 0.286 107 T C -0.567 173.915 174.700 -0.363 0.000 1.025 107 T CA -0.669 61.242 62.100 -0.316 0.000 1.039 107 T CB 1.623 70.370 68.868 -0.201 0.000 1.068 107 T HN 0.817 nan 8.240 nan 0.000 0.497 108 L N -1.925 119.070 121.223 -0.379 0.000 2.933 108 L HA 1.000 4.580 4.340 -1.266 0.000 0.271 108 L C -0.501 176.212 176.870 -0.262 0.000 1.071 108 L CA -1.046 53.598 54.840 -0.326 0.000 0.938 108 L CB 1.211 42.989 42.059 -0.468 0.000 1.534 108 L HN 1.091 nan 8.230 nan 0.000 0.396 109 G N -0.137 108.542 108.800 -0.202 0.000 2.704 109 G HA2 0.680 3.881 3.960 -1.266 0.000 0.293 109 G HA3 0.680 3.881 3.960 -1.266 0.000 0.293 109 G C -1.429 173.366 174.900 -0.176 0.000 1.421 109 G CA -0.928 44.053 45.100 -0.198 0.000 0.870 109 G HN 0.712 nan 8.290 nan 0.000 0.492 110 I N 1.267 121.693 120.570 -0.239 0.000 2.588 110 I HA 0.416 3.827 4.170 -1.266 0.000 0.283 110 I C 0.820 176.857 176.117 -0.133 0.000 1.119 110 I CA 0.444 61.626 61.300 -0.195 0.000 1.419 110 I CB 1.466 39.268 38.000 -0.330 0.000 1.394 110 I HN 0.468 nan 8.210 nan 0.000 0.562 111 S N 5.724 121.392 115.700 -0.054 0.000 2.973 111 S HA 0.688 4.398 4.470 -1.266 0.000 0.317 111 S C -1.055 173.546 174.600 0.001 0.000 1.196 111 S CA -0.641 57.544 58.200 -0.026 0.000 0.894 111 S CB 1.131 64.325 63.200 -0.011 0.000 1.292 111 S HN 0.386 nan 8.310 nan 0.000 0.614 112 I N 2.256 122.832 120.570 0.010 0.000 2.436 112 I HA 0.467 3.878 4.170 -1.266 0.000 0.289 112 I C -1.104 175.048 176.117 0.057 0.000 1.010 112 I CA -0.702 60.603 61.300 0.007 0.000 1.098 112 I CB 1.817 39.794 38.000 -0.039 0.000 1.266 112 I HN 0.428 nan 8.210 nan 0.000 0.434 113 L N 8.025 129.298 121.223 0.083 0.000 2.265 113 L HA 0.510 4.090 4.340 -1.266 0.000 0.288 113 L C -1.247 175.750 176.870 0.212 0.000 1.058 113 L CA 0.313 55.234 54.840 0.134 0.000 0.809 113 L CB 0.442 42.586 42.059 0.143 0.000 1.179 113 L HN 0.514 nan 8.230 nan 0.000 0.429 114 Y N 4.008 124.328 120.300 0.033 0.000 2.744 114 Y HA 0.562 4.353 4.550 -1.266 0.000 0.330 114 Y C -0.619 175.304 175.900 0.037 0.000 1.263 114 Y CA -1.446 56.673 58.100 0.031 0.000 1.065 114 Y CB 1.316 39.779 38.460 0.005 0.000 1.306 114 Y HN 0.599 nan 8.280 nan 0.000 0.459 115 R N 2.040 122.196 120.500 -0.573 0.000 2.615 115 R HA 0.362 3.943 4.340 -1.266 0.000 0.270 115 R C -0.635 175.494 176.300 -0.284 0.000 1.081 115 R CA -0.775 55.079 56.100 -0.410 0.000 1.154 115 R CB 0.636 30.637 30.300 -0.500 0.000 1.063 115 R HN 0.496 nan 8.270 nan 0.000 0.519 116 K N -0.026 120.287 120.400 -0.145 0.000 2.138 116 K HA 0.187 3.747 4.320 -1.266 0.000 0.251 116 K C 0.750 177.298 176.600 -0.086 0.000 1.015 116 K CA 0.587 56.828 56.287 -0.077 0.000 0.917 116 K CB 0.689 33.164 32.500 -0.042 0.000 1.021 116 K HN 0.825 nan 8.250 nan 0.000 0.485 117 G N 0.723 109.499 108.800 -0.039 0.000 2.147 117 G HA2 -0.264 2.937 3.960 -1.266 0.000 0.244 117 G HA3 -0.264 2.937 3.960 -1.266 0.000 0.244 117 G C 0.118 175.010 174.900 -0.014 0.000 1.005 117 G CA 0.698 45.782 45.100 -0.026 0.000 0.713 117 G HN 0.721 nan 8.290 nan 0.000 0.515 118 T N -2.805 111.753 114.554 0.007 0.000 2.949 118 T HA 0.769 4.359 4.350 -1.266 0.000 0.287 118 T C -0.721 174.024 174.700 0.076 0.000 1.034 118 T CA -0.726 61.409 62.100 0.058 0.000 1.018 118 T CB 2.432 71.389 68.868 0.148 0.000 1.135 118 T HN -0.015 nan 8.240 nan 0.000 0.532 119 P HA 0.248 nan 4.420 nan 0.000 0.245 119 P C 0.048 177.381 177.300 0.055 0.000 1.212 119 P CA -0.119 63.013 63.100 0.054 0.000 0.774 119 P CB -0.007 31.716 31.700 0.039 0.000 0.999 120 I N 1.608 122.234 120.570 0.092 0.000 2.471 120 I HA 0.052 3.463 4.170 -1.266 0.000 0.286 120 I C 0.890 177.033 176.117 0.044 0.000 1.079 120 I CA 0.519 61.847 61.300 0.047 0.000 1.398 120 I CB 0.442 38.453 38.000 0.018 0.000 1.403 120 I HN -0.063 nan 8.210 nan 0.000 0.530 121 D N 3.025 123.429 120.400 0.006 0.000 2.525 121 D HA 0.090 3.971 4.640 -1.266 0.000 0.231 121 D C 0.136 176.433 176.300 -0.006 0.000 1.216 121 D CA 0.361 54.367 54.000 0.010 0.000 0.813 121 D CB 1.122 41.928 40.800 0.010 0.000 1.108 121 D HN 0.647 nan 8.370 nan 0.000 0.524 122 S N -1.345 114.336 115.700 -0.030 0.000 2.595 122 S HA 0.542 4.252 4.470 -1.266 0.000 0.270 122 S C 0.756 175.319 174.600 -0.061 0.000 1.145 122 S CA -0.160 58.024 58.200 -0.027 0.000 0.825 122 S CB 1.449 64.642 63.200 -0.012 0.000 1.107 122 S HN -0.124 nan 8.310 nan 0.000 0.461 123 A N 0.902 123.710 122.820 -0.020 0.000 1.902 123 A HA -0.058 3.502 4.320 -1.266 0.000 0.217 123 A C 1.682 179.231 177.584 -0.058 0.000 1.181 123 A CA 2.412 54.435 52.037 -0.024 0.000 0.623 123 A CB -1.535 17.581 19.000 0.193 0.000 0.818 123 A HN 0.971 nan 8.150 nan 0.000 0.443 124 D N -0.011 120.376 120.400 -0.023 0.000 2.116 124 D HA -0.186 3.695 4.640 -1.266 0.000 0.193 124 D C 1.323 177.576 176.300 -0.080 0.000 0.998 124 D CA 1.734 55.705 54.000 -0.048 0.000 0.836 124 D CB -0.166 40.611 40.800 -0.038 0.000 0.951 124 D HN 0.393 nan 8.370 nan 0.000 0.449 125 D N -0.402 119.947 120.400 -0.085 0.000 2.123 125 D HA -0.135 3.745 4.640 -1.266 0.000 0.196 125 D C 2.262 178.468 176.300 -0.157 0.000 0.992 125 D CA 0.531 54.472 54.000 -0.098 0.000 0.833 125 D CB -0.299 40.454 40.800 -0.079 0.000 0.954 125 D HN 0.327 nan 8.370 nan 0.000 0.455 126 L N 0.502 121.573 121.223 -0.254 0.000 2.056 126 L HA -0.108 3.473 4.340 -1.266 0.000 0.207 126 L C 2.471 179.114 176.870 -0.379 0.000 1.078 126 L CA 0.979 55.565 54.840 -0.424 0.000 0.749 126 L CB -0.351 41.241 42.059 -0.778 0.000 0.901 126 L HN -0.021 nan 8.230 nan 0.000 0.433 127 A N -0.134 122.518 122.820 -0.280 0.000 2.019 127 A HA -0.179 3.382 4.320 -1.266 0.000 0.219 127 A C 1.914 179.456 177.584 -0.070 0.000 1.164 127 A CA 1.321 53.286 52.037 -0.120 0.000 0.644 127 A CB -0.271 18.705 19.000 -0.040 0.000 0.805 127 A HN 0.317 nan 8.150 nan 0.000 0.449 128 K N -0.328 120.022 120.400 -0.084 0.000 2.596 128 K HA 0.136 3.696 4.320 -1.266 0.000 0.211 128 K C -0.326 176.241 176.600 -0.055 0.000 1.046 128 K CA 0.057 56.312 56.287 -0.054 0.000 1.202 128 K CB 0.082 32.554 32.500 -0.046 0.000 0.925 128 K HN 0.800 nan 8.250 nan 0.000 0.486 129 Q N -2.436 117.316 119.800 -0.080 0.000 2.685 129 Q HA 0.257 3.837 4.340 -1.266 0.000 0.301 129 Q C 0.058 175.986 176.000 -0.120 0.000 0.924 129 Q CA -0.923 54.838 55.803 -0.070 0.000 0.755 129 Q CB 0.888 29.589 28.738 -0.061 0.000 1.470 129 Q HN -0.017 nan 8.270 nan 0.000 0.434 130 T N -4.242 110.267 114.554 -0.076 0.000 3.080 130 T HA 0.233 3.823 4.350 -1.266 0.000 0.280 130 T C 1.008 175.723 174.700 0.025 0.000 0.926 130 T CA 0.099 62.154 62.100 -0.076 0.000 0.883 130 T CB 0.102 69.017 68.868 0.077 0.000 1.194 130 T HN 0.558 nan 8.240 nan 0.000 0.541 131 K N 1.182 121.594 120.400 0.021 0.000 2.002 131 K HA -0.005 3.556 4.320 -1.266 0.000 0.209 131 K C 0.442 177.089 176.600 0.078 0.000 1.048 131 K CA 0.956 57.276 56.287 0.055 0.000 0.930 131 K CB -0.144 32.385 32.500 0.047 0.000 0.714 131 K HN 0.315 nan 8.250 nan 0.000 0.438 132 I N 2.889 123.487 120.570 0.046 0.000 2.416 132 I HA 0.084 3.495 4.170 -1.266 0.000 0.288 132 I C 0.385 176.556 176.117 0.089 0.000 1.051 132 I CA 0.015 61.354 61.300 0.065 0.000 1.375 132 I CB 0.731 38.701 38.000 -0.052 0.000 1.407 132 I HN 0.267 nan 8.210 nan 0.000 0.516 133 E N 6.989 127.294 120.200 0.175 0.000 2.349 133 E HA 0.432 4.023 4.350 -1.266 0.000 0.265 133 E C -1.558 175.075 176.600 0.054 0.000 1.064 133 E CA -0.337 56.205 56.400 0.236 0.000 0.886 133 E CB 1.096 31.001 29.700 0.342 0.000 1.036 133 E HN 0.484 nan 8.360 nan 0.000 0.413 134 Y N -0.028 120.276 120.300 0.007 0.000 2.609 134 Y HA 0.774 4.564 4.550 -1.266 0.000 0.336 134 Y C -0.278 175.523 175.900 -0.164 0.000 1.129 134 Y CA -0.518 57.320 58.100 -0.436 0.000 1.040 134 Y CB 1.293 39.526 38.460 -0.377 0.000 1.310 134 Y HN 0.635 nan 8.280 nan 0.000 0.460 135 G N 0.043 108.802 108.800 -0.069 0.000 2.494 135 G HA2 0.796 3.996 3.960 -1.266 0.000 0.308 135 G HA3 0.796 3.996 3.960 -1.266 0.000 0.308 135 G C -1.953 173.017 174.900 0.117 0.000 1.263 135 G CA -0.336 44.834 45.100 0.116 0.000 0.840 135 G HN 1.497 nan 8.290 nan 0.000 0.479 136 A N -1.573 121.351 122.820 0.175 0.000 2.588 136 A HA 0.788 4.349 4.320 -1.266 0.000 0.290 136 A C -0.946 176.745 177.584 0.179 0.000 1.136 136 A CA -0.403 51.731 52.037 0.161 0.000 0.681 136 A CB 1.038 20.123 19.000 0.142 0.000 1.282 136 A HN 1.564 nan 8.150 nan 0.000 0.421 137 V N 1.681 121.688 119.914 0.154 0.000 2.521 137 V HA 0.221 3.582 4.120 -1.266 0.000 0.286 137 V C 1.037 177.222 176.094 0.151 0.000 1.034 137 V CA 0.073 62.463 62.300 0.150 0.000 1.045 137 V CB 0.617 32.528 31.823 0.146 0.000 0.974 137 V HN 0.899 nan 8.190 nan 0.000 0.480 138 R N 4.622 125.208 120.500 0.143 0.000 2.522 138 R HA 0.023 3.603 4.340 -1.266 0.000 0.284 138 R C 0.214 176.596 176.300 0.137 0.000 1.032 138 R CA 0.331 56.514 56.100 0.138 0.000 1.049 138 R CB -0.111 30.255 30.300 0.110 0.000 0.956 138 R HN 0.852 nan 8.270 nan 0.000 0.422 139 D N 1.329 121.804 120.400 0.124 0.000 2.981 139 D HA -0.140 3.741 4.640 -1.266 0.000 0.223 139 D C -0.087 176.301 176.300 0.147 0.000 1.151 139 D CA 1.683 55.748 54.000 0.109 0.000 0.827 139 D CB -1.298 39.563 40.800 0.101 0.000 1.101 139 D HN 0.762 nan 8.370 nan 0.000 0.426 140 G N -0.714 108.162 108.800 0.127 0.000 2.521 140 G HA2 0.469 3.670 3.960 -1.266 0.000 0.323 140 G HA3 0.469 3.670 3.960 -1.266 0.000 0.323 140 G C 1.128 176.054 174.900 0.044 0.000 1.211 140 G CA 0.175 45.319 45.100 0.073 0.000 0.979 140 G HN 0.134 nan 8.290 nan 0.000 0.490 141 S N -0.905 114.792 115.700 -0.005 0.000 2.428 141 S HA -0.114 3.597 4.470 -1.266 0.000 0.230 141 S C 2.059 176.689 174.600 0.050 0.000 1.014 141 S CA 1.813 60.025 58.200 0.019 0.000 0.957 141 S CB -0.439 62.761 63.200 -0.001 0.000 0.784 141 S HN 0.459 nan 8.310 nan 0.000 0.499 142 T N 2.790 117.376 114.554 0.055 0.000 2.674 142 T HA -0.038 3.552 4.350 -1.266 0.000 0.265 142 T C 1.736 176.623 174.700 0.311 0.000 1.039 142 T CA 1.587 63.781 62.100 0.156 0.000 1.150 142 T CB -0.470 68.477 68.868 0.132 0.000 0.864 142 T HN 0.429 nan 8.240 nan 0.000 0.427 143 M N 0.997 120.726 119.600 0.215 0.000 2.082 143 M HA -0.195 3.526 4.480 -1.266 0.000 0.258 143 M C 2.147 178.457 176.300 0.016 0.000 1.069 143 M CA 1.840 57.267 55.300 0.211 0.000 1.102 143 M CB -0.645 32.062 32.600 0.178 0.000 1.336 143 M HN 0.213 nan 8.290 nan 0.000 0.404 144 T N 0.491 115.026 114.554 -0.031 0.000 2.788 144 T HA -0.168 3.422 4.350 -1.266 0.000 0.268 144 T C 1.305 175.906 174.700 -0.165 0.000 1.044 144 T CA 1.575 63.577 62.100 -0.164 0.000 1.139 144 T CB -0.602 68.199 68.868 -0.111 0.000 0.867 144 T HN 0.532 nan 8.240 nan 0.000 0.454 145 F N 1.301 121.148 119.950 -0.171 0.000 2.091 145 F HA -0.143 3.624 4.527 -1.267 0.000 0.299 145 F C 1.700 177.292 175.800 -0.347 0.000 1.103 145 F CA 1.369 59.217 58.000 -0.254 0.000 1.228 145 F CB -0.517 38.297 39.000 -0.310 0.000 0.984 145 F HN 0.106 nan 8.300 nan 0.000 0.477 146 F N 0.743 120.659 119.950 -0.056 0.000 2.146 146 F HA -0.113 3.654 4.527 -1.267 0.000 0.298 146 F C 2.546 178.022 175.800 -0.541 0.000 1.096 146 F CA 1.838 59.780 58.000 -0.096 0.000 1.275 146 F CB -0.784 38.372 39.000 0.260 0.000 1.008 146 F HN -0.097 nan 8.300 nan 0.000 0.480 147 K N 0.773 120.604 120.400 -0.948 0.000 2.057 147 K HA -0.164 3.397 4.320 -1.266 0.000 0.207 147 K C 1.542 177.718 176.600 -0.706 0.000 1.049 147 K CA 1.441 56.782 56.287 -1.577 0.000 0.931 147 K CB -0.043 31.650 32.500 -1.346 0.000 0.714 147 K HN 0.177 nan 8.250 nan 0.000 0.440 148 K N 0.318 120.439 120.400 -0.465 0.000 2.404 148 K HA 0.071 3.632 4.320 -1.266 0.000 0.194 148 K C 0.445 176.895 176.600 -0.251 0.000 1.023 148 K CA -0.194 55.925 56.287 -0.280 0.000 1.094 148 K CB 0.690 33.070 32.500 -0.200 0.000 0.841 148 K HN -0.041 nan 8.250 nan 0.000 0.523 149 S N 1.185 116.674 115.700 -0.353 0.000 2.564 149 S HA 0.073 3.784 4.470 -1.266 0.000 0.278 149 S C 0.794 175.320 174.600 -0.123 0.000 1.333 149 S CA -0.185 57.821 58.200 -0.323 0.000 1.048 149 S CB 0.518 63.450 63.200 -0.446 0.000 0.900 149 S HN 0.051 nan 8.310 nan 0.000 0.505 150 K N 3.272 123.614 120.400 -0.096 0.000 2.358 150 K HA 0.307 3.868 4.320 -1.266 0.000 0.200 150 K C -0.082 176.496 176.600 -0.035 0.000 1.030 150 K CA 0.026 56.287 56.287 -0.044 0.000 1.097 150 K CB 0.063 32.537 32.500 -0.044 0.000 0.862 150 K HN 0.596 nan 8.250 nan 0.000 0.534 151 I N 1.481 122.027 120.570 -0.040 0.000 2.471 151 I HA -0.044 3.367 4.170 -1.266 0.000 0.286 151 I C 1.481 177.539 176.117 -0.099 0.000 1.079 151 I CA -0.021 61.232 61.300 -0.079 0.000 1.398 151 I CB 1.169 39.116 38.000 -0.088 0.000 1.403 151 I HN -0.002 nan 8.210 nan 0.000 0.530 152 S N 3.490 119.131 115.700 -0.098 0.000 2.380 152 S HA -0.242 3.468 4.470 -1.266 0.000 0.229 152 S C 1.954 176.513 174.600 -0.068 0.000 1.050 152 S CA 2.359 60.522 58.200 -0.062 0.000 1.100 152 S CB -0.300 62.865 63.200 -0.058 0.000 0.984 152 S HN 0.822 nan 8.310 nan 0.000 0.434 153 T N 1.047 115.484 114.554 -0.194 0.000 2.665 153 T HA -0.157 3.433 4.350 -1.266 0.000 0.268 153 T C 1.519 176.230 174.700 0.019 0.000 1.035 153 T CA 1.781 63.776 62.100 -0.175 0.000 1.151 153 T CB -0.578 68.079 68.868 -0.353 0.000 0.862 153 T HN 0.588 nan 8.240 nan 0.000 0.438 154 Y N 1.112 121.508 120.300 0.159 0.000 2.373 154 Y HA 0.020 3.811 4.550 -1.264 0.000 0.293 154 Y C 2.606 178.701 175.900 0.325 0.000 1.129 154 Y CA 0.261 58.523 58.100 0.269 0.000 1.226 154 Y CB -0.198 38.267 38.460 0.008 0.000 1.000 154 Y HN 0.316 nan 8.280 nan 0.000 0.549 155 E N 0.844 121.223 120.200 0.298 0.000 2.072 155 E HA -0.197 3.394 4.350 -1.266 0.000 0.191 155 E C 2.000 178.791 176.600 0.318 0.000 0.985 155 E CA 0.885 57.462 56.400 0.294 0.000 0.801 155 E CB -0.068 29.732 29.700 0.165 0.000 0.750 155 E HN 0.341 nan 8.360 nan 0.000 0.452 156 K N 0.665 121.209 120.400 0.241 0.000 2.057 156 K HA -0.139 3.421 4.320 -1.266 0.000 0.207 156 K C 2.154 178.942 176.600 0.314 0.000 1.049 156 K CA 1.302 57.718 56.287 0.215 0.000 0.931 156 K CB 0.037 32.620 32.500 0.139 0.000 0.714 156 K HN 0.053 nan 8.250 nan 0.000 0.440 157 M N -0.553 119.296 119.600 0.415 0.000 2.086 157 M HA -0.204 3.517 4.480 -1.266 0.000 0.261 157 M C 2.104 178.731 176.300 0.546 0.000 1.067 157 M CA 1.567 57.195 55.300 0.546 0.000 1.116 157 M CB -0.526 32.406 32.600 0.554 0.000 1.348 157 M HN 0.420 nan 8.290 nan 0.000 0.407 158 W N 1.428 122.966 121.300 0.397 0.000 2.338 158 W HA -0.236 3.665 4.660 -1.264 0.000 0.304 158 W C 2.246 178.876 176.519 0.185 0.000 1.212 158 W CA 1.640 59.157 57.345 0.288 0.000 1.264 158 W CB -0.165 29.464 29.460 0.281 0.000 1.142 158 W HN 0.250 nan 8.180 nan 0.000 0.512 159 A N 0.253 123.110 122.820 0.061 0.000 1.948 159 A HA -0.275 3.285 4.320 -1.266 0.000 0.220 159 A C 1.821 179.325 177.584 -0.134 0.000 1.177 159 A CA 1.799 53.777 52.037 -0.099 0.000 0.636 159 A CB -1.469 17.564 19.000 0.056 0.000 0.815 159 A HN 0.488 nan 8.150 nan 0.000 0.449 160 F N 1.005 120.869 119.950 -0.143 0.000 2.128 160 F HA -0.117 3.650 4.527 -1.266 0.000 0.295 160 F C 2.443 178.033 175.800 -0.349 0.000 1.100 160 F CA 1.931 59.803 58.000 -0.214 0.000 1.260 160 F CB -0.272 38.621 39.000 -0.178 0.000 1.009 160 F HN 0.337 nan 8.300 nan 0.000 0.476 161 M N -1.416 118.033 119.600 -0.253 0.000 2.229 161 M HA -0.057 3.664 4.480 -1.266 0.000 0.264 161 M C 2.232 178.197 176.300 -0.558 0.000 1.063 161 M CA 1.947 57.020 55.300 -0.378 0.000 1.114 161 M CB -0.979 31.556 32.600 -0.109 0.000 1.387 161 M HN 0.180 nan 8.290 nan 0.000 0.420 162 S N 1.450 116.643 115.700 -0.845 0.000 2.368 162 S HA -0.133 3.577 4.470 -1.266 0.000 0.224 162 S C 2.139 176.445 174.600 -0.491 0.000 1.029 162 S CA 1.883 59.554 58.200 -0.882 0.000 0.988 162 S CB -0.472 62.000 63.200 -1.213 0.000 0.838 162 S HN 0.802 nan 8.310 nan 0.000 0.462 163 S N 0.878 116.307 115.700 -0.451 0.000 2.447 163 S HA 0.047 3.758 4.470 -1.266 0.000 0.233 163 S C 1.597 175.997 174.600 -0.333 0.000 1.006 163 S CA 0.459 58.456 58.200 -0.339 0.000 0.957 163 S CB -0.356 62.646 63.200 -0.330 0.000 0.773 163 S HN 0.630 nan 8.310 nan 0.000 0.507 164 R N 0.484 120.733 120.500 -0.417 0.000 2.476 164 R HA 0.149 3.729 4.340 -1.266 0.000 0.276 164 R C 1.657 177.810 176.300 -0.246 0.000 0.941 164 R CA 0.465 56.353 56.100 -0.353 0.000 1.088 164 R CB -0.049 29.945 30.300 -0.510 0.000 1.216 164 R HN 0.484 nan 8.270 nan 0.000 0.533 165 Q N 1.437 121.093 119.800 -0.241 0.000 2.293 165 Q HA -0.321 3.260 4.340 -1.266 0.000 0.218 165 Q C 1.345 177.294 176.000 -0.084 0.000 1.015 165 Q CA 2.062 57.777 55.803 -0.148 0.000 0.941 165 Q CB -0.826 27.835 28.738 -0.128 0.000 0.979 165 Q HN 0.420 nan 8.270 nan 0.000 0.416 166 Q N -0.627 119.117 119.800 -0.092 0.000 2.369 166 Q HA 0.094 3.674 4.340 -1.266 0.000 0.206 166 Q C 1.284 177.245 176.000 -0.066 0.000 0.963 166 Q CA 1.165 56.929 55.803 -0.065 0.000 0.894 166 Q CB 0.277 28.977 28.738 -0.063 0.000 0.965 166 Q HN 0.491 nan 8.270 nan 0.000 0.475 167 S N -0.682 114.968 115.700 -0.084 0.000 2.731 167 S HA 0.175 3.886 4.470 -1.266 0.000 0.244 167 S C 1.753 176.317 174.600 -0.060 0.000 1.084 167 S CA 0.278 58.428 58.200 -0.083 0.000 0.877 167 S CB 0.255 63.405 63.200 -0.084 0.000 0.798 167 S HN 0.370 nan 8.310 nan 0.000 0.496 168 A N 1.564 124.358 122.820 -0.043 0.000 1.898 168 A HA 0.232 3.793 4.320 -1.266 0.000 0.216 168 A C 0.769 178.435 177.584 0.136 0.000 1.181 168 A CA 0.804 52.885 52.037 0.073 0.000 0.620 168 A CB -0.512 18.428 19.000 -0.099 0.000 0.819 168 A HN 0.412 nan 8.150 nan 0.000 0.442 169 L N 1.524 122.779 121.223 0.053 0.000 2.276 169 L HA 0.406 3.986 4.340 -1.266 0.000 0.286 169 L C -0.016 176.896 176.870 0.070 0.000 1.061 169 L CA -0.803 54.096 54.840 0.097 0.000 0.807 169 L CB 1.278 43.394 42.059 0.094 0.000 1.177 169 L HN 0.280 nan 8.230 nan 0.000 0.429 170 V N 0.721 120.693 119.914 0.097 0.000 2.966 170 V HA 0.367 3.728 4.120 -1.266 0.000 0.317 170 V C 0.936 177.074 176.094 0.074 0.000 1.070 170 V CA -0.782 61.551 62.300 0.056 0.000 1.008 170 V CB 1.861 33.712 31.823 0.048 0.000 1.070 170 V HN 0.785 nan 8.190 nan 0.000 0.457 171 K N 1.624 122.057 120.400 0.054 0.000 2.097 171 K HA -0.038 3.522 4.320 -1.266 0.000 0.205 171 K C 0.410 177.064 176.600 0.091 0.000 1.050 171 K CA 1.765 58.090 56.287 0.063 0.000 0.938 171 K CB 0.019 32.545 32.500 0.043 0.000 0.718 171 K HN 1.078 nan 8.250 nan 0.000 0.442 172 N N -3.348 115.411 118.700 0.097 0.000 3.046 172 N HA 0.099 4.080 4.740 -1.266 0.000 0.243 172 N C -0.173 175.415 175.510 0.131 0.000 1.452 172 N CA -0.528 52.598 53.050 0.127 0.000 0.882 172 N CB 1.024 39.575 38.487 0.106 0.000 1.425 172 N HN -0.264 nan 8.380 nan 0.000 0.517 173 S N -0.444 115.349 115.700 0.155 0.000 2.359 173 S HA -0.161 3.550 4.470 -1.266 0.000 0.224 173 S C 0.728 175.408 174.600 0.133 0.000 1.035 173 S CA 1.567 59.859 58.200 0.153 0.000 1.018 173 S CB -0.553 62.749 63.200 0.170 0.000 0.876 173 S HN 0.648 nan 8.310 nan 0.000 0.448 174 D N 0.915 121.385 120.400 0.117 0.000 2.133 174 D HA -0.145 3.735 4.640 -1.266 0.000 0.195 174 D C 1.987 178.335 176.300 0.080 0.000 0.997 174 D CA 1.162 55.222 54.000 0.099 0.000 0.840 174 D CB -0.354 40.498 40.800 0.088 0.000 0.947 174 D HN 0.586 nan 8.370 nan 0.000 0.452 175 E N -0.043 120.199 120.200 0.069 0.000 2.110 175 E HA -0.117 3.473 4.350 -1.266 0.000 0.193 175 E C 2.137 178.754 176.600 0.028 0.000 0.988 175 E CA 1.236 57.658 56.400 0.037 0.000 0.804 175 E CB -0.271 29.444 29.700 0.025 0.000 0.745 175 E HN 0.262 nan 8.360 nan 0.000 0.458 176 G N 1.246 110.092 108.800 0.078 0.000 2.418 176 G HA2 -0.235 2.965 3.960 -1.266 0.000 0.217 176 G HA3 -0.235 2.965 3.960 -1.266 0.000 0.217 176 G C 1.584 176.586 174.900 0.171 0.000 1.158 176 G CA 0.903 46.086 45.100 0.139 0.000 0.771 176 G HN 0.259 nan 8.290 nan 0.000 0.545 177 I N 0.128 120.785 120.570 0.144 0.000 2.179 177 I HA -0.188 3.223 4.170 -1.266 0.000 0.242 177 I C 2.814 178.996 176.117 0.107 0.000 1.088 177 I CA 1.491 62.874 61.300 0.139 0.000 1.357 177 I CB -0.185 37.889 38.000 0.123 0.000 1.051 177 I HN 0.199 nan 8.210 nan 0.000 0.409 178 Q N 1.173 121.016 119.800 0.072 0.000 2.124 178 Q HA -0.245 3.336 4.340 -1.266 0.000 0.202 178 Q C 2.157 178.177 176.000 0.034 0.000 0.977 178 Q CA 1.644 57.474 55.803 0.045 0.000 0.850 178 Q CB -0.189 28.566 28.738 0.027 0.000 0.901 178 Q HN 0.184 nan 8.270 nan 0.000 0.429 179 R N -0.789 119.714 120.500 0.004 0.000 2.081 179 R HA -0.062 3.519 4.340 -1.266 0.000 0.235 179 R C 1.925 178.291 176.300 0.110 0.000 1.131 179 R CA 1.682 57.742 56.100 -0.066 0.000 0.960 179 R CB -0.704 29.381 30.300 -0.358 0.000 0.856 179 R HN 0.243 nan 8.270 nan 0.000 0.436 180 V N 0.648 120.707 119.914 0.243 0.000 2.358 180 V HA -0.190 3.171 4.120 -1.266 0.000 0.246 180 V C 2.271 178.460 176.094 0.158 0.000 1.047 180 V CA 1.742 64.223 62.300 0.301 0.000 1.035 180 V CB -0.446 31.550 31.823 0.288 0.000 0.658 180 V HN 0.279 nan 8.190 nan 0.000 0.452 181 L N 0.571 121.856 121.223 0.105 0.000 2.093 181 L HA -0.119 3.462 4.340 -1.266 0.000 0.208 181 L C 2.476 179.373 176.870 0.045 0.000 1.085 181 L CA 2.041 56.916 54.840 0.057 0.000 0.755 181 L CB -0.673 41.414 42.059 0.046 0.000 0.904 181 L HN 0.599 nan 8.230 nan 0.000 0.435 182 T N -5.605 108.979 114.554 0.051 0.000 3.001 182 T HA 0.119 3.710 4.350 -1.266 0.000 0.251 182 T C 0.689 175.418 174.700 0.048 0.000 1.040 182 T CA 0.321 62.443 62.100 0.037 0.000 0.985 182 T CB 0.008 68.890 68.868 0.022 0.000 1.011 182 T HN 0.313 nan 8.240 nan 0.000 0.509 183 T N -1.269 113.333 114.554 0.081 0.000 2.831 183 T HA 0.521 4.112 4.350 -1.266 0.000 0.287 183 T C -1.519 173.287 174.700 0.176 0.000 1.070 183 T CA -0.709 61.453 62.100 0.103 0.000 1.010 183 T CB 1.686 70.603 68.868 0.081 0.000 1.264 183 T HN -0.124 nan 8.240 nan 0.000 0.532 184 D N 0.776 121.296 120.400 0.200 0.000 2.522 184 D HA 0.331 4.212 4.640 -1.266 0.000 0.218 184 D C -1.448 175.074 176.300 0.371 0.000 1.149 184 D CA -0.076 54.087 54.000 0.272 0.000 0.981 184 D CB -0.737 40.188 40.800 0.209 0.000 1.041 184 D HN 0.536 nan 8.370 nan 0.000 0.518 185 Y N 1.315 121.778 120.300 0.271 0.000 2.504 185 Y HA 0.589 4.379 4.550 -1.266 0.000 0.344 185 Y C -1.602 174.460 175.900 0.269 0.000 1.023 185 Y CA -1.044 57.185 58.100 0.214 0.000 1.020 185 Y CB 1.638 40.188 38.460 0.148 0.000 1.282 185 Y HN 0.235 nan 8.280 nan 0.000 0.454 186 A N 5.462 128.025 122.820 -0.427 0.000 2.331 186 A HA 0.674 4.235 4.320 -1.266 0.000 0.320 186 A C -2.216 175.065 177.584 -0.506 0.000 1.138 186 A CA -0.668 51.187 52.037 -0.303 0.000 0.790 186 A CB 1.210 19.913 19.000 -0.494 0.000 1.206 186 A HN 0.736 nan 8.150 nan 0.000 0.470 187 L N 3.115 124.259 121.223 -0.131 0.000 2.295 187 L HA 0.482 4.062 4.340 -1.266 0.000 0.285 187 L C -0.843 176.025 176.870 -0.004 0.000 1.035 187 L CA -0.526 54.305 54.840 -0.015 0.000 0.806 187 L CB 1.130 43.317 42.059 0.213 0.000 1.214 187 L HN 0.556 nan 8.230 nan 0.000 0.426 188 L N 6.637 127.855 121.223 -0.009 0.000 2.325 188 L HA 0.381 3.962 4.340 -1.266 0.000 0.284 188 L C -0.103 176.804 176.870 0.061 0.000 1.089 188 L CA 0.404 55.247 54.840 0.006 0.000 0.836 188 L CB 0.513 42.547 42.059 -0.042 0.000 1.184 188 L HN 0.823 nan 8.230 nan 0.000 0.444 189 M N 2.841 122.477 119.600 0.060 0.000 2.531 189 M HA 0.397 4.117 4.480 -1.266 0.000 0.286 189 M C -0.714 175.620 176.300 0.058 0.000 1.232 189 M CA -0.666 54.681 55.300 0.078 0.000 0.877 189 M CB 2.805 35.473 32.600 0.114 0.000 1.726 189 M HN 0.483 nan 8.290 nan 0.000 0.463 190 E N 1.158 121.399 120.200 0.068 0.000 2.392 190 E HA 0.064 3.655 4.350 -1.266 0.000 0.264 190 E C 0.869 177.526 176.600 0.095 0.000 1.024 190 E CA 0.315 56.745 56.400 0.051 0.000 0.903 190 E CB 0.868 30.617 29.700 0.080 0.000 0.963 190 E HN 0.786 nan 8.360 nan 0.000 0.432 191 S N 1.492 117.214 115.700 0.037 0.000 2.383 191 S HA -0.236 3.474 4.470 -1.266 0.000 0.229 191 S C 1.927 176.611 174.600 0.139 0.000 1.030 191 S CA 1.738 59.972 58.200 0.058 0.000 1.002 191 S CB -0.727 62.467 63.200 -0.011 0.000 0.829 191 S HN 0.713 nan 8.310 nan 0.000 0.467 192 T N 0.103 114.761 114.554 0.174 0.000 2.821 192 T HA -0.008 3.582 4.350 -1.266 0.000 0.267 192 T C 1.991 177.049 174.700 0.597 0.000 1.046 192 T CA 1.437 63.734 62.100 0.327 0.000 1.139 192 T CB -0.870 68.188 68.868 0.316 0.000 0.871 192 T HN 0.423 nan 8.240 nan 0.000 0.454 193 S N 1.448 117.447 115.700 0.499 0.000 2.387 193 S HA 0.165 3.875 4.470 -1.266 0.000 0.226 193 S C 2.008 176.815 174.600 0.346 0.000 1.026 193 S CA 0.755 59.216 58.200 0.435 0.000 0.972 193 S CB -0.449 62.979 63.200 0.380 0.000 0.814 193 S HN 0.462 nan 8.310 nan 0.000 0.477 194 I N 1.701 122.431 120.570 0.268 0.000 2.179 194 I HA -0.210 3.201 4.170 -1.266 0.000 0.242 194 I C 2.733 178.979 176.117 0.215 0.000 1.088 194 I CA 1.357 62.779 61.300 0.202 0.000 1.357 194 I CB -0.372 37.714 38.000 0.143 0.000 1.051 194 I HN 0.381 nan 8.210 nan 0.000 0.409 195 E N 0.633 120.992 120.200 0.266 0.000 2.097 195 E HA -0.317 3.274 4.350 -1.266 0.000 0.196 195 E C 2.284 179.079 176.600 0.326 0.000 1.000 195 E CA 1.711 58.281 56.400 0.283 0.000 0.804 195 E CB -0.240 29.657 29.700 0.328 0.000 0.740 195 E HN 0.505 nan 8.360 nan 0.000 0.454 196 Y N 0.674 121.136 120.300 0.270 0.000 2.145 196 Y HA -0.215 3.577 4.550 -1.262 0.000 0.286 196 Y C 2.124 178.026 175.900 0.003 0.000 1.145 196 Y CA 1.676 59.779 58.100 0.004 0.000 1.148 196 Y CB -0.360 37.920 38.460 -0.301 0.000 0.981 196 Y HN -0.085 nan 8.280 nan 0.000 0.507 197 V N -0.049 119.909 119.914 0.073 0.000 2.307 197 V HA -0.312 3.048 4.120 -1.266 0.000 0.245 197 V C 2.508 178.577 176.094 -0.042 0.000 1.045 197 V CA 2.513 64.811 62.300 -0.003 0.000 1.024 197 V CB -1.453 30.439 31.823 0.114 0.000 0.651 197 V HN 0.682 nan 8.190 nan 0.000 0.449 198 T N -2.150 112.416 114.554 0.020 0.000 3.051 198 T HA -0.156 3.435 4.350 -1.266 0.000 0.269 198 T C 1.503 176.195 174.700 -0.012 0.000 1.127 198 T CA 0.841 62.951 62.100 0.016 0.000 1.107 198 T CB -0.207 68.691 68.868 0.049 0.000 0.898 198 T HN 0.477 nan 8.240 nan 0.000 0.517 199 Q N -0.001 119.770 119.800 -0.049 0.000 2.360 199 Q HA 0.264 3.845 4.340 -1.266 0.000 0.202 199 Q C 1.602 177.540 176.000 -0.104 0.000 0.915 199 Q CA 0.368 56.137 55.803 -0.057 0.000 0.943 199 Q CB 0.320 29.034 28.738 -0.041 0.000 1.064 199 Q HN 0.477 nan 8.270 nan 0.000 0.511 200 R N 0.228 120.644 120.500 -0.141 0.000 2.197 200 R HA 0.131 3.711 4.340 -1.266 0.000 0.188 200 R C 0.153 176.410 176.300 -0.072 0.000 1.015 200 R CA 0.461 56.481 56.100 -0.135 0.000 1.132 200 R CB 0.143 30.314 30.300 -0.214 0.000 1.134 200 R HN 0.063 nan 8.270 nan 0.000 0.560 201 N N 0.360 119.026 118.700 -0.055 0.000 2.602 201 N HA 0.094 4.075 4.740 -1.266 0.000 0.238 201 N C -0.425 175.075 175.510 -0.017 0.000 1.084 201 N CA -0.137 52.900 53.050 -0.023 0.000 0.952 201 N CB 0.748 39.233 38.487 -0.003 0.000 1.244 201 N HN 0.180 nan 8.380 nan 0.000 0.512 202 c N 0.675 119.263 118.600 -0.019 0.000 2.485 202 c HA -0.031 3.780 4.570 -1.266 0.000 0.283 202 c C 1.814 175.896 174.090 -0.014 0.000 1.478 202 c CA 0.059 56.379 56.329 -0.015 0.000 1.741 202 c CB -1.507 40.994 42.510 -0.015 0.000 1.675 202 c HN 0.765 nan 8.230 nan 0.000 0.573 203 N N -0.372 118.319 118.700 -0.016 0.000 2.280 203 N HA 0.094 4.074 4.740 -1.266 0.000 0.192 203 N C -0.246 175.244 175.510 -0.033 0.000 1.109 203 N CA 0.287 53.322 53.050 -0.025 0.000 0.855 203 N CB 0.024 38.494 38.487 -0.028 0.000 0.974 203 N HN 0.222 nan 8.380 nan 0.000 0.482 204 L N -0.096 121.119 121.223 -0.013 0.000 2.330 204 L HA 0.656 4.236 4.340 -1.266 0.000 0.271 204 L C 0.267 177.147 176.870 0.018 0.000 1.013 204 L CA -0.422 54.419 54.840 0.001 0.000 0.816 204 L CB 1.688 43.765 42.059 0.029 0.000 1.287 204 L HN 0.063 nan 8.230 nan 0.000 0.435 205 T N 0.441 115.018 114.554 0.039 0.000 2.792 205 T HA 0.333 3.924 4.350 -1.266 0.000 0.303 205 T C -1.417 173.330 174.700 0.078 0.000 1.310 205 T CA -0.538 61.592 62.100 0.050 0.000 1.007 205 T CB 1.455 70.344 68.868 0.034 0.000 1.335 205 T HN 0.611 nan 8.240 nan 0.000 0.504 206 Q N 2.385 122.227 119.800 0.069 0.000 2.261 206 Q HA 0.490 4.071 4.340 -1.266 0.000 0.252 206 Q C -0.877 175.163 176.000 0.066 0.000 0.915 206 Q CA -0.644 55.201 55.803 0.070 0.000 0.915 206 Q CB 0.519 29.292 28.738 0.058 0.000 1.204 206 Q HN 0.477 nan 8.270 nan 0.000 0.421 207 I N 4.269 124.880 120.570 0.067 0.000 2.312 207 I HA 0.457 3.868 4.170 -1.266 0.000 0.290 207 I C 0.894 177.026 176.117 0.024 0.000 1.008 207 I CA 0.706 62.039 61.300 0.055 0.000 1.226 207 I CB -0.016 38.017 38.000 0.056 0.000 1.371 207 I HN 0.969 nan 8.210 nan 0.000 0.468 208 G N 5.024 113.837 108.800 0.021 0.000 2.693 208 G HA2 -0.027 3.173 3.960 -1.266 0.000 0.226 208 G HA3 -0.027 3.173 3.960 -1.266 0.000 0.226 208 G C 0.070 174.976 174.900 0.010 0.000 1.354 208 G CA -0.340 44.767 45.100 0.012 0.000 0.873 208 G HN 0.958 nan 8.290 nan 0.000 0.562 209 G N -1.644 107.159 108.800 0.004 0.000 2.641 209 G HA2 0.681 3.882 3.960 -1.266 0.000 0.239 209 G HA3 0.681 3.882 3.960 -1.266 0.000 0.239 209 G C -0.597 174.291 174.900 -0.019 0.000 1.402 209 G CA -0.576 44.521 45.100 -0.005 0.000 1.046 209 G HN 0.921 nan 8.290 nan 0.000 0.565 210 L N 0.660 121.862 121.223 -0.035 0.000 2.292 210 L HA 0.316 3.897 4.340 -1.266 0.000 0.284 210 L C 1.397 178.219 176.870 -0.081 0.000 1.065 210 L CA -0.444 54.354 54.840 -0.069 0.000 0.806 210 L CB 1.516 43.526 42.059 -0.083 0.000 1.175 210 L HN 0.257 nan 8.230 nan 0.000 0.431 211 I N 1.246 121.730 120.570 -0.142 0.000 2.617 211 I HA -0.022 3.388 4.170 -1.266 0.000 0.256 211 I C 0.532 176.517 176.117 -0.221 0.000 1.167 211 I CA 0.843 62.035 61.300 -0.181 0.000 1.469 211 I CB -1.067 36.701 38.000 -0.385 0.000 1.098 211 I HN 0.724 nan 8.210 nan 0.000 0.436 212 D N -1.522 118.721 120.400 -0.263 0.000 2.759 212 D HA 0.300 4.181 4.640 -1.266 0.000 0.321 212 D C -0.730 175.464 176.300 -0.178 0.000 1.267 212 D CA -0.638 53.232 54.000 -0.218 0.000 0.933 212 D CB 1.734 42.334 40.800 -0.333 0.000 1.431 212 D HN -0.187 nan 8.370 nan 0.000 0.504 213 S N -1.062 114.550 115.700 -0.147 0.000 2.677 213 S HA 0.649 4.360 4.470 -1.266 0.000 0.283 213 S C -1.134 173.375 174.600 -0.151 0.000 1.159 213 S CA -0.665 57.449 58.200 -0.142 0.000 1.001 213 S CB 0.225 63.363 63.200 -0.103 0.000 1.032 213 S HN 0.702 nan 8.310 nan 0.000 0.487 214 K N 2.409 122.689 120.400 -0.199 0.000 2.395 214 K HA 0.833 4.393 4.320 -1.266 0.000 0.272 214 K C -0.293 176.127 176.600 -0.300 0.000 0.984 214 K CA -1.227 54.929 56.287 -0.218 0.000 0.816 214 K CB 0.626 33.004 32.500 -0.204 0.000 1.504 214 K HN 0.673 nan 8.250 nan 0.000 0.375 215 G N -0.312 108.285 108.800 -0.338 0.000 2.695 215 G HA2 0.534 3.735 3.960 -1.266 0.000 0.290 215 G HA3 0.534 3.735 3.960 -1.266 0.000 0.290 215 G C -1.978 172.662 174.900 -0.434 0.000 1.410 215 G CA -0.861 43.982 45.100 -0.429 0.000 0.844 215 G HN 0.401 nan 8.290 nan 0.000 0.478 216 Y N -0.290 119.713 120.300 -0.494 0.000 2.323 216 Y HA 0.569 4.359 4.550 -1.267 0.000 0.331 216 Y C 0.981 176.445 175.900 -0.727 0.000 1.092 216 Y CA -0.471 57.255 58.100 -0.623 0.000 1.150 216 Y CB 2.265 40.214 38.460 -0.853 0.000 1.200 216 Y HN 0.692 nan 8.280 nan 0.000 0.472 217 G N 1.357 110.112 108.800 -0.075 0.000 2.533 217 G HA2 0.509 3.710 3.960 -1.266 0.000 0.304 217 G HA3 0.509 3.710 3.960 -1.266 0.000 0.304 217 G C -1.582 173.636 174.900 0.530 0.000 1.263 217 G CA -0.747 44.486 45.100 0.221 0.000 0.964 217 G HN 0.427 nan 8.290 nan 0.000 0.479 218 V N 0.801 121.016 119.914 0.501 0.000 2.508 218 V HA 0.501 3.861 4.120 -1.266 0.000 0.281 218 V C 1.233 177.427 176.094 0.167 0.000 1.041 218 V CA 0.216 62.702 62.300 0.311 0.000 1.016 218 V CB 0.984 32.917 31.823 0.183 0.000 0.984 218 V HN 0.896 nan 8.190 nan 0.000 0.478 219 G N 3.559 112.370 108.800 0.018 0.000 2.420 219 G HA2 0.627 3.828 3.960 -1.266 0.000 0.284 219 G HA3 0.627 3.828 3.960 -1.266 0.000 0.284 219 G C -0.110 174.666 174.900 -0.206 0.000 1.177 219 G CA 0.139 45.087 45.100 -0.253 0.000 0.841 219 G HN 0.884 nan 8.290 nan 0.000 0.527 220 T N -0.544 113.856 114.554 -0.257 0.000 2.868 220 T HA 0.677 4.267 4.350 -1.266 0.000 0.306 220 T C -3.213 171.364 174.700 -0.205 0.000 1.224 220 T CA -1.720 60.277 62.100 -0.172 0.000 1.012 220 T CB 2.399 71.220 68.868 -0.078 0.000 1.221 220 T HN 0.258 nan 8.240 nan 0.000 0.499 221 P HA 0.300 nan 4.420 nan 0.000 0.269 221 P C 0.088 177.316 177.300 -0.121 0.000 1.215 221 P CA -0.515 62.473 63.100 -0.188 0.000 0.780 221 P CB 0.210 31.826 31.700 -0.139 0.000 0.898 222 I N 1.665 122.153 120.570 -0.136 0.000 2.919 222 I HA -0.090 3.321 4.170 -1.266 0.000 0.303 222 I C 1.645 177.751 176.117 -0.019 0.000 1.221 222 I CA 1.549 62.803 61.300 -0.077 0.000 1.444 222 I CB -0.594 37.361 38.000 -0.074 0.000 1.331 222 I HN 0.747 nan 8.210 nan 0.000 0.572 223 G N 3.981 112.774 108.800 -0.013 0.000 2.168 223 G HA2 -0.316 2.885 3.960 -1.266 0.000 0.263 223 G HA3 -0.316 2.885 3.960 -1.266 0.000 0.263 223 G C 0.490 175.394 174.900 0.006 0.000 0.977 223 G CA 0.448 45.549 45.100 0.001 0.000 0.659 223 G HN 0.767 nan 8.290 nan 0.000 0.533 224 S N 0.999 116.707 115.700 0.015 0.000 2.558 224 S HA 0.366 4.077 4.470 -1.266 0.000 0.288 224 S C 0.005 174.606 174.600 0.000 0.000 1.318 224 S CA 0.001 58.222 58.200 0.036 0.000 1.056 224 S CB 0.986 64.224 63.200 0.064 0.000 0.853 224 S HN 0.257 nan 8.310 nan 0.000 0.505 225 P HA 0.069 nan 4.420 nan 0.000 0.249 225 P C -0.076 177.019 177.300 -0.342 0.000 1.241 225 P CA 0.631 63.615 63.100 -0.193 0.000 0.781 225 P CB -0.164 31.373 31.700 -0.271 0.000 1.088 226 Y N -0.750 119.521 120.300 -0.050 0.000 2.498 226 Y HA 0.235 4.407 4.550 -0.630 0.000 0.259 226 Y C 2.801 178.682 175.900 -0.033 0.000 1.086 226 Y CA -0.222 57.841 58.100 -0.062 0.000 1.287 226 Y CB -0.152 38.222 38.460 -0.144 0.000 1.146 226 Y HN -0.221 nan 8.280 nan 0.000 0.523 227 R N 1.068 121.627 120.500 0.099 0.000 2.143 227 R HA -0.239 3.342 4.340 -1.266 0.000 0.239 227 R C 1.204 177.548 176.300 0.073 0.000 1.126 227 R CA 2.653 58.796 56.100 0.072 0.000 0.927 227 R CB -0.354 29.972 30.300 0.043 0.000 0.860 227 R HN 0.247 nan 8.270 nan 0.000 0.433 228 D N 0.037 120.466 120.400 0.048 0.000 2.117 228 D HA -0.126 3.754 4.640 -1.266 0.000 0.197 228 D C 1.933 178.267 176.300 0.057 0.000 0.987 228 D CA 1.348 55.376 54.000 0.045 0.000 0.829 228 D CB -0.143 40.670 40.800 0.023 0.000 0.961 228 D HN 0.362 nan 8.370 nan 0.000 0.460 229 K N 0.333 120.767 120.400 0.057 0.000 2.063 229 K HA -0.096 3.465 4.320 -1.266 0.000 0.208 229 K C 2.328 178.999 176.600 0.118 0.000 1.048 229 K CA 0.777 57.113 56.287 0.082 0.000 0.928 229 K CB -0.083 32.471 32.500 0.090 0.000 0.713 229 K HN 0.181 nan 8.250 nan 0.000 0.442 230 I N 0.748 121.400 120.570 0.137 0.000 2.202 230 I HA -0.261 3.150 4.170 -1.266 0.000 0.242 230 I C 2.322 178.514 176.117 0.124 0.000 1.091 230 I CA 1.234 62.618 61.300 0.140 0.000 1.368 230 I CB -0.448 37.630 38.000 0.130 0.000 1.058 230 I HN 0.184 nan 8.210 nan 0.000 0.410 231 T N 1.217 115.839 114.554 0.114 0.000 2.665 231 T HA -0.202 3.388 4.350 -1.266 0.000 0.268 231 T C 1.885 176.641 174.700 0.094 0.000 1.035 231 T CA 1.630 63.795 62.100 0.108 0.000 1.151 231 T CB -0.298 68.624 68.868 0.090 0.000 0.862 231 T HN 0.230 nan 8.240 nan 0.000 0.438 232 I N 0.859 121.477 120.570 0.080 0.000 2.226 232 I HA -0.183 3.227 4.170 -1.266 0.000 0.245 232 I C 2.803 178.963 176.117 0.072 0.000 1.100 232 I CA 1.088 62.429 61.300 0.068 0.000 1.374 232 I CB -0.408 37.626 38.000 0.056 0.000 1.057 232 I HN 0.202 nan 8.210 nan 0.000 0.413 233 A N 0.994 123.863 122.820 0.083 0.000 1.877 233 A HA -0.171 3.389 4.320 -1.266 0.000 0.216 233 A C 2.289 179.921 177.584 0.080 0.000 1.186 233 A CA 1.498 53.582 52.037 0.079 0.000 0.620 233 A CB -0.799 18.257 19.000 0.093 0.000 0.822 233 A HN 0.351 nan 8.150 nan 0.000 0.443 234 I N -0.301 120.330 120.570 0.101 0.000 2.142 234 I HA -0.267 3.144 4.170 -1.266 0.000 0.240 234 I C 2.408 178.594 176.117 0.115 0.000 1.078 234 I CA 1.204 62.579 61.300 0.124 0.000 1.343 234 I CB -0.385 37.726 38.000 0.184 0.000 1.046 234 I HN 0.290 nan 8.210 nan 0.000 0.405 235 L N 0.113 121.396 121.223 0.100 0.000 2.081 235 L HA -0.292 3.289 4.340 -1.266 0.000 0.212 235 L C 2.680 179.590 176.870 0.067 0.000 1.080 235 L CA 1.592 56.480 54.840 0.080 0.000 0.754 235 L CB -0.579 41.519 42.059 0.065 0.000 0.893 235 L HN 0.390 nan 8.230 nan 0.000 0.433 236 Q N 0.251 120.088 119.800 0.063 0.000 2.083 236 Q HA -0.168 3.412 4.340 -1.266 0.000 0.198 236 Q C 2.396 178.428 176.000 0.054 0.000 0.969 236 Q CA 1.135 56.969 55.803 0.052 0.000 0.838 236 Q CB -0.005 28.761 28.738 0.045 0.000 0.900 236 Q HN 0.477 nan 8.270 nan 0.000 0.436 237 L N 0.838 122.098 121.223 0.061 0.000 2.042 237 L HA -0.259 3.322 4.340 -1.266 0.000 0.210 237 L C 2.868 179.785 176.870 0.080 0.000 1.076 237 L CA 1.362 56.240 54.840 0.063 0.000 0.749 237 L CB -0.646 41.448 42.059 0.059 0.000 0.893 237 L HN 0.392 nan 8.230 nan 0.000 0.432 238 Q N 0.661 120.517 119.800 0.092 0.000 2.061 238 Q HA -0.288 3.292 4.340 -1.266 0.000 0.204 238 Q C 2.037 178.079 176.000 0.070 0.000 0.984 238 Q CA 2.167 58.028 55.803 0.096 0.000 0.846 238 Q CB -0.070 28.723 28.738 0.093 0.000 0.902 238 Q HN 0.591 nan 8.270 nan 0.000 0.421 239 E N 0.013 120.247 120.200 0.055 0.000 2.150 239 E HA -0.152 3.438 4.350 -1.266 0.000 0.193 239 E C 1.270 177.893 176.600 0.038 0.000 0.985 239 E CA 0.897 57.321 56.400 0.040 0.000 0.814 239 E CB 0.117 29.837 29.700 0.034 0.000 0.752 239 E HN 0.420 nan 8.360 nan 0.000 0.466 240 E N -0.986 119.241 120.200 0.045 0.000 2.511 240 E HA 0.025 3.616 4.350 -1.266 0.000 0.196 240 E C 0.949 177.581 176.600 0.054 0.000 1.066 240 E CA 0.335 56.760 56.400 0.043 0.000 0.871 240 E CB 0.267 29.991 29.700 0.040 0.000 0.863 240 E HN 0.465 nan 8.360 nan 0.000 0.520 241 G N 1.684 110.525 108.800 0.068 0.000 2.162 241 G HA2 -0.366 2.835 3.960 -1.266 0.000 0.260 241 G HA3 -0.366 2.835 3.960 -1.266 0.000 0.260 241 G C 0.859 175.837 174.900 0.130 0.000 0.976 241 G CA 0.754 45.913 45.100 0.099 0.000 0.655 241 G HN 0.271 nan 8.290 nan 0.000 0.533 242 K N -0.385 120.076 120.400 0.101 0.000 2.167 242 K HA 0.274 3.834 4.320 -1.266 0.000 0.203 242 K C 2.477 179.144 176.600 0.111 0.000 1.052 242 K CA 1.040 57.380 56.287 0.088 0.000 0.956 242 K CB -0.106 32.426 32.500 0.054 0.000 0.735 242 K HN 0.451 nan 8.250 nan 0.000 0.451 243 L N 0.034 121.345 121.223 0.147 0.000 2.093 243 L HA -0.162 3.419 4.340 -1.266 0.000 0.208 243 L C 2.555 179.582 176.870 0.263 0.000 1.085 243 L CA 1.187 56.156 54.840 0.216 0.000 0.755 243 L CB -0.545 41.668 42.059 0.258 0.000 0.904 243 L HN 0.265 nan 8.230 nan 0.000 0.435 244 H N 0.433 119.581 119.070 0.130 0.000 2.321 244 H HA -0.164 3.632 4.556 -1.267 0.000 0.300 244 H C 2.323 177.724 175.328 0.121 0.000 1.087 244 H CA 1.841 57.950 56.048 0.102 0.000 1.319 244 H CB 0.011 29.809 29.762 0.060 0.000 1.379 244 H HN 0.104 nan 8.280 nan 0.000 0.501 245 M N -0.670 118.966 119.600 0.060 0.000 2.108 245 M HA -0.207 3.513 4.480 -1.266 0.000 0.261 245 M C 2.448 178.775 176.300 0.045 0.000 1.066 245 M CA 1.859 57.162 55.300 0.004 0.000 1.107 245 M CB -0.259 32.372 32.600 0.052 0.000 1.356 245 M HN 0.377 nan 8.290 nan 0.000 0.406 246 M N -0.307 119.374 119.600 0.134 0.000 2.159 246 M HA -0.217 3.504 4.480 -1.266 0.000 0.263 246 M C 2.195 178.824 176.300 0.549 0.000 1.063 246 M CA 1.559 57.017 55.300 0.264 0.000 1.110 246 M CB -0.315 32.322 32.600 0.063 0.000 1.374 246 M HN 0.043 nan 8.290 nan 0.000 0.411 247 K N 0.819 121.490 120.400 0.452 0.000 2.001 247 K HA -0.135 3.426 4.320 -1.266 0.000 0.208 247 K C 1.557 178.337 176.600 0.299 0.000 1.048 247 K CA 1.669 58.162 56.287 0.343 0.000 0.932 247 K CB -0.177 32.301 32.500 -0.036 0.000 0.715 247 K HN 0.323 nan 8.250 nan 0.000 0.437 248 E N 0.282 120.496 120.200 0.025 0.000 2.118 248 E HA -0.230 3.360 4.350 -1.266 0.000 0.195 248 E C 1.925 178.574 176.600 0.083 0.000 0.992 248 E CA 1.268 57.670 56.400 0.003 0.000 0.804 248 E CB -0.087 29.517 29.700 -0.159 0.000 0.741 248 E HN 0.317 nan 8.360 nan 0.000 0.458 249 K N 0.062 120.485 120.400 0.039 0.000 2.097 249 K HA -0.157 3.403 4.320 -1.266 0.000 0.205 249 K C 1.427 177.850 176.600 -0.296 0.000 1.050 249 K CA 1.309 57.484 56.287 -0.187 0.000 0.938 249 K CB -0.018 32.275 32.500 -0.345 0.000 0.718 249 K HN 0.160 nan 8.250 nan 0.000 0.442 250 W N -1.021 120.451 121.300 0.286 0.000 2.812 250 W HA 0.095 3.998 4.660 -1.262 0.000 0.263 250 W C 1.665 178.271 176.519 0.146 0.000 1.284 250 W CA -0.519 56.939 57.345 0.189 0.000 1.430 250 W CB 0.093 29.653 29.460 0.167 0.000 1.088 250 W HN 0.124 nan 8.180 nan 0.000 0.623 251 W N 0.473 121.928 121.300 0.259 0.000 2.996 251 W HA 0.163 4.061 4.660 -1.270 0.000 0.270 251 W C 1.060 177.653 176.519 0.124 0.000 1.280 251 W CA -0.392 57.099 57.345 0.243 0.000 1.549 251 W CB -0.202 29.363 29.460 0.174 0.000 1.079 251 W HN -0.417 nan 8.180 nan 0.000 0.629 252 R N 1.971 122.620 120.500 0.247 0.000 2.566 252 R HA 0.205 3.786 4.340 -1.266 0.000 0.273 252 R C -0.065 176.274 176.300 0.065 0.000 0.981 252 R CA 1.479 57.647 56.100 0.113 0.000 1.091 252 R CB -0.118 30.206 30.300 0.040 0.000 0.924 252 R HN 0.079 nan 8.270 nan 0.000 0.411 253 G N 2.149 110.975 108.800 0.044 0.000 2.495 253 G HA2 0.102 3.302 3.960 -1.266 0.000 0.294 253 G HA3 0.102 3.302 3.960 -1.266 0.000 0.294 253 G C -0.644 174.261 174.900 0.009 0.000 1.397 253 G CA -0.680 44.426 45.100 0.010 0.000 0.790 253 G HN 0.491 nan 8.290 nan 0.000 0.486 254 N N -0.257 118.440 118.700 -0.004 0.000 2.416 254 N HA 0.263 4.243 4.740 -1.266 0.000 0.177 254 N C 1.492 177.002 175.510 -0.001 0.000 1.036 254 N CA 1.474 54.523 53.050 -0.002 0.000 0.901 254 N CB -0.049 38.434 38.487 -0.007 0.000 0.976 254 N HN 1.610 nan 8.380 nan 0.000 0.444 255 G N -0.123 108.673 108.800 -0.007 0.000 2.642 255 G HA2 -0.248 2.952 3.960 -1.266 0.000 0.231 255 G HA3 -0.248 2.952 3.960 -1.266 0.000 0.231 255 G C -0.734 174.161 174.900 -0.009 0.000 1.338 255 G CA -0.173 44.925 45.100 -0.004 0.000 0.883 255 G HN 0.361 nan 8.290 nan 0.000 0.570 256 c N 1.077 119.675 118.600 -0.003 0.000 2.634 256 c HA 0.819 4.629 4.570 -1.266 0.000 0.313 256 c C -1.643 172.447 174.090 -0.000 0.000 1.198 256 c CA -0.584 55.742 56.329 -0.005 0.000 1.605 256 c CB 1.174 43.680 42.510 -0.006 0.000 2.196 256 c HN 0.946 nan 8.230 nan 0.000 0.486 257 P HA 0.489 nan 4.420 nan 0.000 0.276 257 P C -0.470 176.830 177.300 0.001 0.000 1.244 257 P CA -0.062 63.038 63.100 0.000 0.000 0.801 257 P CB 0.603 32.302 31.700 -0.001 0.000 1.006 258 S N 0.000 115.701 115.700 0.002 0.000 2.498 258 S HA 0.000 3.711 4.470 -1.266 0.000 0.327 258 S CA 0.000 58.202 58.200 0.002 0.000 1.107 258 S CB 0.000 63.203 63.200 0.005 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517