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 2oep_1_A DATA FIRST_RESID 6 DATA SEQUENCE PDREKALELA MAQIDKNFGK GSVMRLGEEV RQPISVIPTG SISLDVALGI DATA SEQUENCE GGLPRGRVIE IYGPESSGKT TVALHAVANA QAAGGIAAFI DAEHALDPEY DATA SEQUENCE AKKLGVDTDS LLVSQPDTGE QALEIADMLV RSGALDIIVI DSVAALVPRA DATA SEQUENCE EIEGEMGDSH VGLQARLMSQ ALRKMTGALN NSGTTAIFIN QLXEKIGVMF DATA SEQUENCE GSPETTTGGK ALKFYASVRL DVRRIETLKD GTDAVGNRTR VKVVKNKVSP DATA SEQUENCE PFKQAEFDIL YGQGISREGS LIDMGVEHGF IRKSGSWFTY EGEQLGQGKE DATA SEQUENCE NARKFLLENT DVANEIEKKI KEKLG 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.304 177.300 0.007 0.000 1.155 6 P CA 0.000 63.104 63.100 0.007 0.000 0.800 6 P CB 0.000 31.705 31.700 0.008 0.000 0.726 7 D N -1.925 118.479 120.400 0.007 0.000 2.411 7 D HA 0.151 4.792 4.640 0.001 0.000 0.374 7 D C 1.911 178.215 176.300 0.007 0.000 1.187 7 D CA 1.453 55.457 54.000 0.007 0.000 0.928 7 D CB 0.464 41.267 40.800 0.006 0.000 1.402 7 D HN 0.595 nan 8.370 nan 0.000 0.478 8 R N 1.390 121.895 120.500 0.008 0.000 2.091 8 R HA -0.063 4.277 4.340 0.001 0.000 0.238 8 R C 1.632 177.938 176.300 0.010 0.000 1.136 8 R CA 1.600 57.705 56.100 0.008 0.000 0.959 8 R CB -1.377 28.928 30.300 0.008 0.000 0.856 8 R HN 0.091 nan 8.270 nan 0.000 0.437 9 E N 0.401 120.607 120.200 0.010 0.000 2.501 9 E HA -0.128 4.223 4.350 0.001 0.000 0.203 9 E C 1.477 178.084 176.600 0.010 0.000 1.072 9 E CA 0.860 57.266 56.400 0.011 0.000 0.885 9 E CB -0.058 29.648 29.700 0.010 0.000 0.813 9 E HN 0.746 nan 8.360 nan 0.000 0.556 10 K N 0.607 121.013 120.400 0.010 0.000 2.005 10 K HA -0.010 4.310 4.320 0.001 0.000 0.214 10 K C 2.019 178.625 176.600 0.011 0.000 1.030 10 K CA 1.006 57.298 56.287 0.009 0.000 0.955 10 K CB -0.171 32.334 32.500 0.008 0.000 0.767 10 K HN -0.010 nan 8.250 nan 0.000 0.446 11 A N 1.581 124.408 122.820 0.011 0.000 1.940 11 A HA -0.162 4.159 4.320 0.001 0.000 0.219 11 A C 2.117 179.710 177.584 0.015 0.000 1.176 11 A CA 1.552 53.596 52.037 0.012 0.000 0.631 11 A CB -0.779 18.229 19.000 0.012 0.000 0.814 11 A HN 0.499 nan 8.150 nan 0.000 0.446 12 L N 0.223 121.455 121.223 0.015 0.000 1.990 12 L HA -0.218 4.122 4.340 0.001 0.000 0.213 12 L C 2.143 179.025 176.870 0.019 0.000 1.072 12 L CA 2.643 57.494 54.840 0.017 0.000 0.755 12 L CB -0.895 41.174 42.059 0.016 0.000 0.889 12 L HN 0.544 nan 8.230 nan 0.000 0.432 13 E N -0.853 119.357 120.200 0.017 0.000 2.153 13 E HA -0.209 4.141 4.350 0.001 0.000 0.194 13 E C 2.244 178.854 176.600 0.017 0.000 0.988 13 E CA 1.293 57.703 56.400 0.017 0.000 0.811 13 E CB -0.183 29.525 29.700 0.014 0.000 0.746 13 E HN 0.545 nan 8.360 nan 0.000 0.466 14 L N 0.213 121.445 121.223 0.016 0.000 2.072 14 L HA -0.136 4.205 4.340 0.001 0.000 0.205 14 L C 2.564 179.446 176.870 0.019 0.000 1.079 14 L CA 0.821 55.669 54.840 0.015 0.000 0.752 14 L CB -0.481 41.585 42.059 0.013 0.000 0.906 14 L HN 0.126 nan 8.230 nan 0.000 0.436 15 A N 0.410 123.243 122.820 0.023 0.000 1.841 15 A HA -0.279 4.042 4.320 0.001 0.000 0.216 15 A C 2.303 179.910 177.584 0.038 0.000 1.199 15 A CA 2.058 54.114 52.037 0.031 0.000 0.621 15 A CB -0.708 18.311 19.000 0.030 0.000 0.835 15 A HN 0.324 nan 8.150 nan 0.000 0.445 16 M N -0.441 119.180 119.600 0.036 0.000 2.192 16 M HA -0.267 4.214 4.480 0.001 0.000 0.259 16 M C 2.389 178.712 176.300 0.039 0.000 1.071 16 M CA 1.547 56.871 55.300 0.040 0.000 1.082 16 M CB -0.535 32.084 32.600 0.032 0.000 1.373 16 M HN 0.542 nan 8.290 nan 0.000 0.408 17 A N -0.578 122.260 122.820 0.029 0.000 1.933 17 A HA -0.213 4.108 4.320 0.001 0.000 0.218 17 A C 1.996 179.592 177.584 0.020 0.000 1.175 17 A CA 1.748 53.798 52.037 0.021 0.000 0.628 17 A CB -0.538 18.471 19.000 0.014 0.000 0.814 17 A HN 0.441 nan 8.150 nan 0.000 0.444 18 Q N -0.700 119.116 119.800 0.026 0.000 2.137 18 Q HA 0.006 4.346 4.340 0.001 0.000 0.198 18 Q C 1.681 177.707 176.000 0.043 0.000 0.960 18 Q CA 1.161 56.977 55.803 0.021 0.000 0.847 18 Q CB -0.337 28.417 28.738 0.026 0.000 0.915 18 Q HN 0.588 nan 8.270 nan 0.000 0.448 19 I N 0.745 121.369 120.570 0.090 0.000 2.142 19 I HA -0.255 3.916 4.170 0.001 0.000 0.240 19 I C 1.317 177.522 176.117 0.146 0.000 1.078 19 I CA 1.575 62.980 61.300 0.175 0.000 1.343 19 I CB -0.299 37.789 38.000 0.145 0.000 1.046 19 I HN 0.159 nan 8.210 nan 0.000 0.405 20 D N -0.099 120.350 120.400 0.082 0.000 2.310 20 D HA -0.179 4.462 4.640 0.001 0.000 0.212 20 D C 2.086 178.398 176.300 0.020 0.000 0.965 20 D CA 0.751 54.786 54.000 0.058 0.000 0.879 20 D CB -0.153 40.671 40.800 0.039 0.000 0.921 20 D HN 0.321 nan 8.370 nan 0.000 0.510 21 K N 0.441 120.838 120.400 -0.005 0.000 2.007 21 K HA -0.024 4.297 4.320 0.001 0.000 0.206 21 K C 1.541 178.071 176.600 -0.118 0.000 1.047 21 K CA 1.123 57.382 56.287 -0.047 0.000 0.937 21 K CB 0.126 32.600 32.500 -0.044 0.000 0.718 21 K HN 0.095 nan 8.250 nan 0.000 0.438 22 N N -0.911 117.654 118.700 -0.225 0.000 2.220 22 N HA -0.021 4.720 4.740 0.001 0.000 0.182 22 N C -0.332 174.821 175.510 -0.594 0.000 1.023 22 N CA 0.374 53.123 53.050 -0.502 0.000 0.856 22 N CB 0.157 38.140 38.487 -0.841 0.000 0.997 22 N HN -0.012 nan 8.380 nan 0.000 0.429 23 F N 1.691 121.642 119.950 0.001 0.000 2.361 23 F HA 0.381 4.909 4.527 0.002 0.000 0.364 23 F C 1.379 177.181 175.800 0.003 0.000 1.120 23 F CA -0.704 57.296 58.000 0.000 0.000 1.102 23 F CB 0.639 39.639 39.000 -0.000 0.000 1.183 23 F HN 0.101 nan 8.300 nan 0.000 0.476 24 G N 2.588 111.465 108.800 0.128 0.000 2.561 24 G HA2 -0.362 3.598 3.960 0.001 0.000 0.360 24 G HA3 -0.362 3.598 3.960 0.001 0.000 0.360 24 G C 0.735 175.672 174.900 0.061 0.000 1.328 24 G CA 0.699 45.848 45.100 0.083 0.000 0.918 24 G HN 0.665 nan 8.290 nan 0.000 0.542 25 K N -0.235 120.195 120.400 0.049 0.000 2.564 25 K HA 0.401 4.722 4.320 0.001 0.000 0.204 25 K C 2.099 178.724 176.600 0.042 0.000 1.073 25 K CA 1.059 57.368 56.287 0.037 0.000 1.137 25 K CB -0.894 31.622 32.500 0.027 0.000 1.490 25 K HN 1.150 nan 8.250 nan 0.000 0.466 26 G N 0.963 109.782 108.800 0.032 0.000 2.924 26 G HA2 0.087 4.048 3.960 0.001 0.000 0.273 26 G HA3 0.087 4.048 3.960 0.001 0.000 0.273 26 G C 0.024 174.943 174.900 0.030 0.000 0.734 26 G CA 0.046 45.162 45.100 0.027 0.000 2.065 26 G HN 0.353 nan 8.290 nan 0.000 0.580 27 S N -0.494 115.236 115.700 0.050 0.000 2.478 27 S HA 0.107 4.578 4.470 0.001 0.000 0.222 27 S C 0.827 175.449 174.600 0.036 0.000 1.008 27 S CA 0.634 58.866 58.200 0.054 0.000 0.928 27 S CB 0.275 63.537 63.200 0.104 0.000 0.781 27 S HN 0.776 nan 8.310 nan 0.000 0.518 28 V N 0.591 120.527 119.914 0.038 0.000 2.733 28 V HA 0.830 4.950 4.120 0.001 0.000 0.306 28 V C -0.891 175.220 176.094 0.028 0.000 1.084 28 V CA -1.097 61.222 62.300 0.031 0.000 0.905 28 V CB 1.493 33.338 31.823 0.038 0.000 1.010 28 V HN 0.362 nan 8.190 nan 0.000 0.424 29 M N 2.718 122.333 119.600 0.025 0.000 2.732 29 M HA 0.740 5.221 4.480 0.001 0.000 0.272 29 M C -1.354 174.965 176.300 0.031 0.000 1.203 29 M CA -1.002 54.312 55.300 0.024 0.000 0.841 29 M CB 2.560 35.170 32.600 0.016 0.000 1.685 29 M HN 0.754 nan 8.290 nan 0.000 0.492 30 R N 0.876 121.395 120.500 0.031 0.000 2.474 30 R HA 0.612 4.953 4.340 0.001 0.000 0.295 30 R C 0.309 176.636 176.300 0.044 0.000 0.980 30 R CA -0.907 55.217 56.100 0.039 0.000 0.934 30 R CB 1.063 31.383 30.300 0.033 0.000 1.101 30 R HN 0.826 nan 8.270 nan 0.000 0.469 31 L N 1.115 122.376 121.223 0.063 0.000 2.211 31 L HA -0.165 4.176 4.340 0.001 0.000 0.216 31 L C 1.279 178.181 176.870 0.053 0.000 1.092 31 L CA 1.674 56.559 54.840 0.075 0.000 0.767 31 L CB -0.503 41.617 42.059 0.101 0.000 0.894 31 L HN 0.969 nan 8.230 nan 0.000 0.437 32 G N 0.587 109.412 108.800 0.041 0.000 3.161 32 G HA2 0.476 4.436 3.960 0.001 0.000 0.328 32 G HA3 0.476 4.436 3.960 0.001 0.000 0.328 32 G C -0.360 174.556 174.900 0.026 0.000 1.037 32 G CA -0.261 44.858 45.100 0.033 0.000 1.416 32 G HN 0.231 nan 8.290 nan 0.000 0.486 33 E N 0.514 120.729 120.200 0.025 0.000 2.456 33 E HA 0.396 4.747 4.350 0.001 0.000 0.276 33 E C -0.744 175.868 176.600 0.020 0.000 0.981 33 E CA -0.753 55.660 56.400 0.020 0.000 0.814 33 E CB 2.152 31.863 29.700 0.018 0.000 1.382 33 E HN 0.309 nan 8.360 nan 0.000 0.459 34 E N 0.979 121.189 120.200 0.017 0.000 4.170 34 E HA 0.149 4.499 4.350 0.001 0.000 0.215 34 E C -0.421 176.187 176.600 0.014 0.000 1.119 34 E CA -0.188 56.222 56.400 0.017 0.000 1.396 34 E CB 1.569 31.280 29.700 0.018 0.000 1.182 34 E HN 0.205 nan 8.360 nan 0.000 0.438 35 V N 1.238 121.159 119.914 0.012 0.000 3.136 35 V HA -0.363 3.758 4.120 0.001 0.000 0.256 35 V C 2.062 178.161 176.094 0.009 0.000 1.631 35 V CA 2.304 64.610 62.300 0.010 0.000 1.553 35 V CB 0.501 32.328 31.823 0.007 0.000 0.980 35 V HN 0.807 nan 8.190 nan 0.000 0.536 36 R N 2.406 122.912 120.500 0.009 0.000 2.227 36 R HA -0.230 4.111 4.340 0.001 0.000 0.259 36 R C 1.393 177.698 176.300 0.007 0.000 1.139 36 R CA 2.735 58.840 56.100 0.008 0.000 0.969 36 R CB -1.358 28.946 30.300 0.008 0.000 0.903 36 R HN 1.813 nan 8.270 nan 0.000 0.452 37 Q N -1.136 118.667 119.800 0.006 0.000 2.418 37 Q HA -0.065 4.275 4.340 0.001 0.000 0.290 37 Q C -2.334 173.668 176.000 0.004 0.000 1.266 37 Q CA 0.727 56.533 55.803 0.005 0.000 0.732 37 Q CB -0.732 28.010 28.738 0.006 0.000 0.850 37 Q HN 0.710 nan 8.270 nan 0.000 0.314 38 P HA 0.276 nan 4.420 nan 0.000 0.277 38 P C 0.451 177.752 177.300 0.001 0.000 1.271 38 P CA -0.178 62.924 63.100 0.003 0.000 0.795 38 P CB 0.492 32.194 31.700 0.003 0.000 1.101 39 I N -2.370 118.200 120.570 0.001 0.000 3.645 39 I HA 0.113 4.284 4.170 0.001 0.000 0.300 39 I C 0.708 176.824 176.117 -0.002 0.000 1.260 39 I CA 0.023 61.323 61.300 -0.001 0.000 1.365 39 I CB -0.998 37.002 38.000 -0.000 0.000 1.077 39 I HN 0.186 nan 8.210 nan 0.000 0.439 40 S N 0.735 116.434 115.700 -0.001 0.000 2.474 40 S HA 0.834 5.305 4.470 0.001 0.000 0.321 40 S C -0.579 174.019 174.600 -0.003 0.000 1.080 40 S CA -0.552 57.646 58.200 -0.002 0.000 1.106 40 S CB 1.634 64.834 63.200 -0.000 0.000 0.984 40 S HN 0.129 nan 8.310 nan 0.000 0.464 41 V N 3.292 123.202 119.914 -0.006 0.000 3.202 41 V HA 0.617 4.738 4.120 0.001 0.000 0.306 41 V C -1.634 174.453 176.094 -0.012 0.000 1.283 41 V CA -1.201 61.094 62.300 -0.008 0.000 1.065 41 V CB 2.286 34.102 31.823 -0.011 0.000 1.079 41 V HN 0.981 nan 8.190 nan 0.000 0.448 42 I N 3.375 123.937 120.570 -0.014 0.000 2.493 42 I HA 0.362 4.533 4.170 0.001 0.000 0.279 42 I C -2.632 173.469 176.117 -0.028 0.000 1.045 42 I CA -1.699 59.590 61.300 -0.018 0.000 1.106 42 I CB 1.996 39.989 38.000 -0.012 0.000 1.216 42 I HN 0.427 nan 8.210 nan 0.000 0.459 43 P HA -0.001 nan 4.420 nan 0.000 0.266 43 P C 1.106 178.364 177.300 -0.070 0.000 1.195 43 P CA 0.156 63.220 63.100 -0.060 0.000 0.768 43 P CB 0.688 32.346 31.700 -0.069 0.000 0.838 44 T N -0.286 114.210 114.554 -0.097 0.000 2.985 44 T HA 0.129 4.479 4.350 0.001 0.000 0.266 44 T C 1.360 175.942 174.700 -0.197 0.000 1.076 44 T CA 1.092 63.123 62.100 -0.115 0.000 1.135 44 T CB -0.673 68.114 68.868 -0.135 0.000 0.890 44 T HN 0.605 nan 8.240 nan 0.000 0.480 45 G N 0.106 108.743 108.800 -0.271 0.000 2.255 45 G HA2 -0.118 3.843 3.960 0.001 0.000 0.196 45 G HA3 -0.118 3.843 3.960 0.001 0.000 0.196 45 G C 0.174 174.792 174.900 -0.468 0.000 0.998 45 G CA 0.151 44.978 45.100 -0.456 0.000 0.656 45 G HN 1.020 nan 8.290 nan 0.000 0.490 46 S N -0.001 115.447 115.700 -0.419 0.000 2.659 46 S HA 0.616 5.086 4.470 0.001 0.000 0.312 46 S C 1.271 175.739 174.600 -0.220 0.000 1.114 46 S CA 0.016 57.983 58.200 -0.388 0.000 1.063 46 S CB 1.060 63.856 63.200 -0.672 0.000 0.996 46 S HN 0.679 nan 8.310 nan 0.000 0.478 47 I N 4.662 125.135 120.570 -0.161 0.000 2.264 47 I HA -0.123 4.048 4.170 0.001 0.000 0.248 47 I C 2.350 178.420 176.117 -0.079 0.000 1.111 47 I CA 1.790 63.022 61.300 -0.113 0.000 1.382 47 I CB -0.259 37.675 38.000 -0.110 0.000 1.060 47 I HN 0.792 nan 8.210 nan 0.000 0.418 48 S N 0.815 116.482 115.700 -0.055 0.000 2.365 48 S HA -0.280 4.191 4.470 0.001 0.000 0.221 48 S C 2.076 176.696 174.600 0.033 0.000 1.037 48 S CA 2.177 60.383 58.200 0.010 0.000 1.060 48 S CB -0.646 62.613 63.200 0.097 0.000 0.974 48 S HN 0.497 nan 8.310 nan 0.000 0.427 49 L N 2.310 123.560 121.223 0.044 0.000 2.042 49 L HA -0.095 4.246 4.340 0.001 0.000 0.210 49 L C 2.012 178.881 176.870 -0.001 0.000 1.076 49 L CA 2.389 57.260 54.840 0.053 0.000 0.749 49 L CB -1.259 40.811 42.059 0.019 0.000 0.893 49 L HN 0.312 nan 8.230 nan 0.000 0.432 50 D N -0.374 120.000 120.400 -0.044 0.000 2.133 50 D HA -0.209 4.432 4.640 0.001 0.000 0.192 50 D C 2.251 178.539 176.300 -0.021 0.000 1.001 50 D CA 2.449 56.422 54.000 -0.044 0.000 0.844 50 D CB -0.253 40.507 40.800 -0.066 0.000 0.944 50 D HN 0.493 nan 8.370 nan 0.000 0.447 51 V N -0.672 119.233 119.914 -0.015 0.000 2.548 51 V HA 0.019 4.139 4.120 0.001 0.000 0.249 51 V C 2.249 178.353 176.094 0.018 0.000 1.055 51 V CA 1.683 63.984 62.300 0.002 0.000 1.065 51 V CB -0.665 31.160 31.823 0.004 0.000 0.681 51 V HN 0.112 nan 8.190 nan 0.000 0.462 52 A N 0.331 123.165 122.820 0.023 0.000 2.067 52 A HA 0.130 4.451 4.320 0.001 0.000 0.219 52 A C 2.152 179.745 177.584 0.016 0.000 1.158 52 A CA 1.657 53.713 52.037 0.031 0.000 0.661 52 A CB -0.621 18.405 19.000 0.045 0.000 0.801 52 A HN 0.595 nan 8.150 nan 0.000 0.452 53 L N -1.555 119.672 121.223 0.008 0.000 2.478 53 L HA 0.080 4.421 4.340 0.001 0.000 0.223 53 L C 2.078 178.945 176.870 -0.004 0.000 1.140 53 L CA 0.698 55.537 54.840 -0.002 0.000 0.842 53 L CB -0.195 41.861 42.059 -0.006 0.000 0.953 53 L HN 0.593 nan 8.230 nan 0.000 0.452 54 G N 1.137 109.939 108.800 0.003 0.000 2.363 54 G HA2 -0.357 3.604 3.960 0.001 0.000 0.238 54 G HA3 -0.357 3.604 3.960 0.001 0.000 0.238 54 G C 0.852 175.754 174.900 0.003 0.000 1.062 54 G CA 0.533 45.636 45.100 0.005 0.000 0.629 54 G HN 0.489 nan 8.290 nan 0.000 0.514 55 I N -2.043 118.525 120.570 -0.002 0.000 3.927 55 I HA 0.603 4.773 4.170 0.001 0.000 0.332 55 I C 1.359 177.471 176.117 -0.009 0.000 1.485 55 I CA 0.379 61.677 61.300 -0.003 0.000 1.131 55 I CB 0.265 38.263 38.000 -0.003 0.000 1.092 55 I HN 1.235 nan 8.210 nan 0.000 0.410 56 G N 1.288 110.080 108.800 -0.013 0.000 2.323 56 G HA2 0.050 4.011 3.960 0.001 0.000 0.292 56 G HA3 0.050 4.011 3.960 0.001 0.000 0.292 56 G C 0.347 175.229 174.900 -0.029 0.000 1.040 56 G CA 0.152 45.238 45.100 -0.024 0.000 0.942 56 G HN 1.389 nan 8.290 nan 0.000 0.506 57 G N -1.827 106.958 108.800 -0.026 0.000 2.339 57 G HA2 0.492 4.453 3.960 0.001 0.000 0.302 57 G HA3 0.492 4.453 3.960 0.001 0.000 0.302 57 G C -0.490 174.400 174.900 -0.016 0.000 1.425 57 G CA -0.574 44.510 45.100 -0.026 0.000 0.899 57 G HN 0.885 nan 8.290 nan 0.000 0.619 58 L N 1.696 122.911 121.223 -0.013 0.000 2.436 58 L HA 0.438 4.779 4.340 0.001 0.000 0.265 58 L C -1.456 175.415 176.870 0.001 0.000 1.168 58 L CA -1.720 53.118 54.840 -0.003 0.000 0.815 58 L CB 1.014 43.074 42.059 0.001 0.000 1.109 58 L HN 0.370 nan 8.230 nan 0.000 0.462 59 P HA 0.115 nan 4.420 nan 0.000 0.272 59 P C -1.043 176.266 177.300 0.013 0.000 1.223 59 P CA -0.280 62.826 63.100 0.010 0.000 0.784 59 P CB 0.762 32.471 31.700 0.015 0.000 0.923 60 R N 0.643 121.151 120.500 0.012 0.000 2.474 60 R HA 0.448 4.789 4.340 0.001 0.000 0.295 60 R C 1.034 177.345 176.300 0.019 0.000 0.980 60 R CA 0.040 56.148 56.100 0.013 0.000 0.934 60 R CB 0.990 31.294 30.300 0.007 0.000 1.101 60 R HN 0.884 nan 8.270 nan 0.000 0.469 61 G N 2.196 111.008 108.800 0.021 0.000 2.143 61 G HA2 -0.310 3.651 3.960 0.001 0.000 0.248 61 G HA3 -0.310 3.651 3.960 0.001 0.000 0.248 61 G C -0.039 174.887 174.900 0.042 0.000 0.991 61 G CA 0.229 45.345 45.100 0.028 0.000 0.689 61 G HN 0.519 nan 8.290 nan 0.000 0.522 62 R N -1.172 119.356 120.500 0.047 0.000 2.854 62 R HA 0.705 5.045 4.340 0.001 0.000 0.271 62 R C -0.203 176.150 176.300 0.088 0.000 0.994 62 R CA -0.615 55.525 56.100 0.067 0.000 0.945 62 R CB 2.488 32.822 30.300 0.057 0.000 1.194 62 R HN 0.406 nan 8.270 nan 0.000 0.476 63 V N 3.363 123.353 119.914 0.128 0.000 2.649 63 V HA 0.488 4.609 4.120 0.001 0.000 0.292 63 V C -0.523 175.672 176.094 0.168 0.000 1.055 63 V CA -0.105 62.311 62.300 0.193 0.000 1.023 63 V CB 0.672 32.641 31.823 0.243 0.000 0.992 63 V HN 0.568 nan 8.190 nan 0.000 0.480 64 I N 5.596 126.286 120.570 0.200 0.000 2.499 64 I HA 0.475 4.646 4.170 0.001 0.000 0.288 64 I C -0.417 175.821 176.117 0.201 0.000 1.048 64 I CA -0.466 60.923 61.300 0.149 0.000 1.062 64 I CB 1.963 40.014 38.000 0.085 0.000 1.238 64 I HN 0.695 nan 8.210 nan 0.000 0.426 65 E N 7.293 127.591 120.200 0.163 0.000 2.156 65 E HA 0.566 4.916 4.350 0.001 0.000 0.279 65 E C -1.363 175.328 176.600 0.153 0.000 0.965 65 E CA -0.545 55.970 56.400 0.192 0.000 0.789 65 E CB 1.434 31.241 29.700 0.179 0.000 1.098 65 E HN 0.505 nan 8.360 nan 0.000 0.397 66 I N 6.093 126.752 120.570 0.148 0.000 2.410 66 I HA 0.309 4.480 4.170 0.001 0.000 0.286 66 I C -1.078 175.108 176.117 0.114 0.000 1.009 66 I CA -0.963 60.373 61.300 0.060 0.000 1.111 66 I CB 0.765 38.798 38.000 0.055 0.000 1.262 66 I HN 0.510 nan 8.210 nan 0.000 0.443 67 Y N 4.388 124.720 120.300 0.053 0.000 2.553 67 Y HA 0.982 5.534 4.550 0.003 0.000 0.347 67 Y C -0.280 175.642 175.900 0.038 0.000 1.019 67 Y CA -1.225 56.902 58.100 0.044 0.000 1.032 67 Y CB 1.876 40.355 38.460 0.032 0.000 1.284 67 Y HN 0.683 nan 8.280 nan 0.000 0.466 68 G N 0.990 109.938 108.800 0.246 0.000 2.337 68 G HA2 0.392 4.353 3.960 0.001 0.000 0.298 68 G HA3 0.392 4.353 3.960 0.001 0.000 0.298 68 G C -3.588 171.380 174.900 0.113 0.000 1.335 68 G CA -1.268 43.924 45.100 0.154 0.000 0.875 68 G HN 0.520 nan 8.290 nan 0.000 0.579 69 P HA 0.477 nan 4.420 nan 0.000 0.272 69 P C 0.540 177.868 177.300 0.046 0.000 1.240 69 P CA 0.505 63.638 63.100 0.055 0.000 0.791 69 P CB 0.251 31.975 31.700 0.040 0.000 0.978 70 E N 0.167 120.390 120.200 0.039 0.000 2.438 70 E HA 0.146 4.497 4.350 0.001 0.000 0.261 70 E C 0.650 177.266 176.600 0.027 0.000 1.103 70 E CA 0.429 56.850 56.400 0.034 0.000 0.959 70 E CB -1.092 28.623 29.700 0.026 0.000 0.958 70 E HN 0.493 nan 8.360 nan 0.000 0.447 71 S N 0.034 115.749 115.700 0.026 0.000 3.635 71 S HA -0.190 4.281 4.470 0.001 0.000 0.328 71 S C 1.365 175.979 174.600 0.023 0.000 1.135 71 S CA 0.639 58.850 58.200 0.019 0.000 0.942 71 S CB -1.764 61.440 63.200 0.007 0.000 0.930 71 S HN 0.710 nan 8.310 nan 0.000 0.512 72 S N -0.318 115.402 115.700 0.033 0.000 2.370 72 S HA 0.478 4.949 4.470 0.001 0.000 0.214 72 S C 1.808 176.435 174.600 0.044 0.000 1.033 72 S CA 0.628 58.842 58.200 0.023 0.000 0.941 72 S CB 0.402 63.614 63.200 0.020 0.000 0.886 72 S HN 1.287 nan 8.310 nan 0.000 0.521 73 G N 0.341 109.191 108.800 0.084 0.000 4.106 73 G HA2 -0.016 3.945 3.960 0.001 0.000 0.220 73 G HA3 -0.016 3.945 3.960 0.001 0.000 0.220 73 G C 0.654 175.652 174.900 0.164 0.000 0.853 73 G CA -0.069 45.123 45.100 0.153 0.000 0.920 73 G HN 0.271 nan 8.290 nan 0.000 0.715 74 K N 0.493 120.962 120.400 0.116 0.000 1.987 74 K HA -0.108 4.212 4.320 0.001 0.000 0.216 74 K C 2.465 179.136 176.600 0.119 0.000 1.051 74 K CA 2.089 58.440 56.287 0.106 0.000 0.942 74 K CB -0.530 32.022 32.500 0.085 0.000 0.722 74 K HN 0.214 nan 8.250 nan 0.000 0.444 75 T N 1.037 115.670 114.554 0.132 0.000 2.684 75 T HA -0.150 4.200 4.350 0.001 0.000 0.267 75 T C 2.062 176.851 174.700 0.148 0.000 1.036 75 T CA 1.934 64.127 62.100 0.156 0.000 1.148 75 T CB -0.556 68.423 68.868 0.185 0.000 0.863 75 T HN 0.297 nan 8.240 nan 0.000 0.436 76 T N 2.094 116.754 114.554 0.175 0.000 2.597 76 T HA -0.155 4.196 4.350 0.001 0.000 0.267 76 T C 2.171 176.924 174.700 0.087 0.000 1.053 76 T CA 1.556 63.739 62.100 0.138 0.000 1.165 76 T CB -0.763 68.241 68.868 0.227 0.000 0.863 76 T HN 0.164 nan 8.240 nan 0.000 0.427 77 V N 1.791 121.795 119.914 0.150 0.000 2.252 77 V HA -0.242 3.878 4.120 0.001 0.000 0.249 77 V C 2.876 179.021 176.094 0.085 0.000 1.056 77 V CA 1.891 64.265 62.300 0.123 0.000 1.022 77 V CB -1.385 30.512 31.823 0.123 0.000 0.641 77 V HN 0.583 nan 8.190 nan 0.000 0.445 78 A N -0.140 122.728 122.820 0.079 0.000 1.892 78 A HA -0.212 4.109 4.320 0.001 0.000 0.218 78 A C 2.221 179.838 177.584 0.056 0.000 1.188 78 A CA 2.179 54.252 52.037 0.059 0.000 0.631 78 A CB -0.648 18.393 19.000 0.068 0.000 0.822 78 A HN 0.521 nan 8.150 nan 0.000 0.447 79 L N -1.705 119.542 121.223 0.039 0.000 2.141 79 L HA -0.166 4.175 4.340 0.001 0.000 0.209 79 L C 2.694 179.505 176.870 -0.098 0.000 1.094 79 L CA 1.165 55.983 54.840 -0.037 0.000 0.763 79 L CB -0.789 41.191 42.059 -0.132 0.000 0.908 79 L HN 0.478 nan 8.230 nan 0.000 0.437 80 H N 0.113 119.150 119.070 -0.055 0.000 2.276 80 H HA -0.037 4.520 4.556 0.001 0.000 0.301 80 H C 2.299 177.590 175.328 -0.063 0.000 1.073 80 H CA 1.439 57.438 56.048 -0.082 0.000 1.311 80 H CB -0.160 29.536 29.762 -0.110 0.000 1.379 80 H HN 0.278 nan 8.280 nan 0.000 0.494 81 A N 0.594 123.466 122.820 0.087 0.000 2.042 81 A HA -0.151 4.170 4.320 0.001 0.000 0.222 81 A C 2.753 180.348 177.584 0.018 0.000 1.167 81 A CA 1.864 53.919 52.037 0.030 0.000 0.649 81 A CB -0.748 18.262 19.000 0.016 0.000 0.809 81 A HN 0.243 nan 8.150 nan 0.000 0.457 82 V N -0.992 118.935 119.914 0.022 0.000 2.500 82 V HA -0.057 4.063 4.120 0.001 0.000 0.243 82 V C 2.942 179.039 176.094 0.005 0.000 1.039 82 V CA 1.350 63.659 62.300 0.015 0.000 1.053 82 V CB -0.972 30.874 31.823 0.037 0.000 0.695 82 V HN 0.580 nan 8.190 nan 0.000 0.463 83 A N 0.693 123.512 122.820 -0.002 0.000 2.024 83 A HA -0.274 4.046 4.320 0.001 0.000 0.220 83 A C 1.962 179.546 177.584 -0.001 0.000 1.164 83 A CA 2.365 54.397 52.037 -0.009 0.000 0.643 83 A CB -0.793 18.201 19.000 -0.010 0.000 0.806 83 A HN 0.744 nan 8.150 nan 0.000 0.451 84 N N -0.074 118.629 118.700 0.006 0.000 2.251 84 N HA 0.046 4.787 4.740 0.001 0.000 0.181 84 N C 1.892 177.398 175.510 -0.008 0.000 1.019 84 N CA 0.755 53.802 53.050 -0.005 0.000 0.862 84 N CB -0.231 38.249 38.487 -0.011 0.000 0.992 84 N HN 0.459 nan 8.380 nan 0.000 0.429 85 A N 1.317 124.134 122.820 -0.005 0.000 2.125 85 A HA -0.159 4.162 4.320 0.001 0.000 0.219 85 A C 2.029 179.610 177.584 -0.006 0.000 1.156 85 A CA 1.179 53.212 52.037 -0.006 0.000 0.671 85 A CB -0.212 18.785 19.000 -0.005 0.000 0.794 85 A HN 0.322 nan 8.150 nan 0.000 0.459 86 Q N -1.156 118.640 119.800 -0.007 0.000 2.250 86 Q HA 0.090 4.431 4.340 0.001 0.000 0.200 86 Q C 2.425 178.419 176.000 -0.010 0.000 0.941 86 Q CA 0.827 56.625 55.803 -0.008 0.000 0.872 86 Q CB -0.210 28.522 28.738 -0.010 0.000 0.965 86 Q HN 0.660 nan 8.270 nan 0.000 0.480 87 A N 1.495 124.309 122.820 -0.012 0.000 1.902 87 A HA -0.032 4.288 4.320 0.001 0.000 0.217 87 A C 1.970 179.546 177.584 -0.012 0.000 1.181 87 A CA 1.477 53.506 52.037 -0.013 0.000 0.623 87 A CB -0.428 18.563 19.000 -0.015 0.000 0.818 87 A HN 0.300 nan 8.150 nan 0.000 0.443 88 A N -0.448 122.365 122.820 -0.012 0.000 2.416 88 A HA 0.456 4.776 4.320 0.001 0.000 0.252 88 A C 1.242 178.821 177.584 -0.009 0.000 1.353 88 A CA 0.571 52.601 52.037 -0.011 0.000 0.996 88 A CB -1.687 17.307 19.000 -0.011 0.000 0.961 88 A HN 1.926 nan 8.150 nan 0.000 0.523 89 G N -0.768 108.027 108.800 -0.009 0.000 2.342 89 G HA2 0.202 4.162 3.960 0.001 0.000 0.267 89 G HA3 0.202 4.162 3.960 0.001 0.000 0.267 89 G C 0.320 175.216 174.900 -0.006 0.000 0.922 89 G CA 0.313 45.408 45.100 -0.007 0.000 1.342 89 G HN 1.575 nan 8.290 nan 0.000 0.430 90 G N -0.118 108.678 108.800 -0.006 0.000 2.659 90 G HA2 0.694 4.654 3.960 0.001 0.000 0.296 90 G HA3 0.694 4.654 3.960 0.001 0.000 0.296 90 G C -0.391 174.507 174.900 -0.004 0.000 1.369 90 G CA -1.134 43.963 45.100 -0.005 0.000 0.937 90 G HN 0.711 nan 8.290 nan 0.000 0.485 91 I N 1.365 121.933 120.570 -0.003 0.000 2.331 91 I HA 0.538 4.709 4.170 0.001 0.000 0.292 91 I C 0.544 176.661 176.117 0.001 0.000 0.998 91 I CA -0.531 60.769 61.300 -0.001 0.000 1.267 91 I CB 1.754 39.754 38.000 -0.001 0.000 1.386 91 I HN 0.541 nan 8.210 nan 0.000 0.476 92 A N 5.313 128.138 122.820 0.007 0.000 2.350 92 A HA 0.911 5.232 4.320 0.001 0.000 0.324 92 A C -0.582 177.020 177.584 0.029 0.000 1.118 92 A CA -0.529 51.517 52.037 0.014 0.000 0.783 92 A CB 1.464 20.478 19.000 0.024 0.000 1.236 92 A HN 0.779 nan 8.150 nan 0.000 0.457 93 A N 1.037 123.869 122.820 0.021 0.000 2.350 93 A HA 0.784 5.105 4.320 0.001 0.000 0.324 93 A C -1.269 176.355 177.584 0.065 0.000 1.118 93 A CA -0.392 51.669 52.037 0.039 0.000 0.783 93 A CB 0.789 19.790 19.000 0.000 0.000 1.236 93 A HN 1.219 nan 8.150 nan 0.000 0.457 94 F N 2.480 122.407 119.950 -0.038 0.000 2.500 94 F HA 0.552 5.079 4.527 0.000 0.000 0.349 94 F C -0.995 174.788 175.800 -0.029 0.000 1.127 94 F CA -0.666 57.312 58.000 -0.038 0.000 0.998 94 F CB 1.066 40.052 39.000 -0.024 0.000 1.237 94 F HN 0.372 nan 8.300 nan 0.000 0.439 95 I N 5.008 125.528 120.570 -0.084 0.000 2.308 95 I HA 0.133 4.303 4.170 0.001 0.000 0.293 95 I C -0.406 175.761 176.117 0.085 0.000 1.078 95 I CA -0.064 61.239 61.300 0.004 0.000 1.292 95 I CB 0.575 38.519 38.000 -0.094 0.000 1.423 95 I HN 0.405 nan 8.210 nan 0.000 0.493 96 D N 5.354 125.919 120.400 0.275 0.000 2.392 96 D HA 0.577 5.218 4.640 0.001 0.000 0.228 96 D C 0.407 176.865 176.300 0.263 0.000 1.074 96 D CA -0.340 53.873 54.000 0.354 0.000 0.838 96 D CB 1.449 42.500 40.800 0.418 0.000 1.067 96 D HN 0.547 nan 8.370 nan 0.000 0.511 97 A N 3.787 126.698 122.820 0.152 0.000 2.390 97 A HA 0.138 4.459 4.320 0.001 0.000 0.232 97 A C 1.395 178.873 177.584 -0.177 0.000 1.233 97 A CA -0.056 51.997 52.037 0.028 0.000 0.907 97 A CB 0.189 19.199 19.000 0.017 0.000 0.967 97 A HN 0.588 nan 8.150 nan 0.000 0.512 98 E N -0.600 119.564 120.200 -0.061 0.000 2.389 98 E HA 0.062 4.413 4.350 0.001 0.000 0.199 98 E C -0.720 175.833 176.600 -0.078 0.000 0.978 98 E CA 0.102 56.430 56.400 -0.119 0.000 0.912 98 E CB -0.106 29.606 29.700 0.020 0.000 0.907 98 E HN 0.809 nan 8.360 nan 0.000 0.494 99 H N -0.683 118.425 119.070 0.064 0.000 2.819 99 H HA -0.170 4.388 4.556 0.003 0.000 0.315 99 H C 0.181 175.518 175.328 0.016 0.000 1.242 99 H CA 0.021 56.087 56.048 0.031 0.000 1.157 99 H CB -1.287 28.488 29.762 0.022 0.000 1.451 99 H HN 0.217 nan 8.280 nan 0.000 0.430 100 A N 0.677 123.571 122.820 0.123 0.000 2.630 100 A HA 0.245 4.566 4.320 0.001 0.000 0.287 100 A C 0.360 177.956 177.584 0.020 0.000 1.040 100 A CA -0.397 51.677 52.037 0.061 0.000 0.971 100 A CB 0.819 19.854 19.000 0.059 0.000 1.241 100 A HN 0.276 nan 8.150 nan 0.000 0.558 101 L N 0.896 122.099 121.223 -0.033 0.000 2.397 101 L HA 0.469 4.809 4.340 0.001 0.000 0.271 101 L C -1.248 175.568 176.870 -0.090 0.000 1.148 101 L CA 0.559 55.316 54.840 -0.138 0.000 0.825 101 L CB 1.196 43.006 42.059 -0.415 0.000 1.117 101 L HN 0.292 nan 8.230 nan 0.000 0.456 102 D N 5.452 125.822 120.400 -0.051 0.000 2.389 102 D HA 0.403 5.044 4.640 0.001 0.000 0.256 102 D C -1.913 174.392 176.300 0.009 0.000 1.239 102 D CA -1.693 52.298 54.000 -0.015 0.000 0.925 102 D CB 1.758 42.560 40.800 0.002 0.000 1.145 102 D HN 0.233 nan 8.370 nan 0.000 0.542 103 P HA -0.197 nan 4.420 nan 0.000 0.216 103 P C 1.147 178.443 177.300 -0.007 0.000 1.157 103 P CA 0.933 64.007 63.100 -0.042 0.000 0.880 103 P CB 0.319 31.987 31.700 -0.053 0.000 0.791 104 E N -1.970 118.239 120.200 0.015 0.000 2.219 104 E HA -0.229 4.122 4.350 0.001 0.000 0.198 104 E C 1.854 178.503 176.600 0.083 0.000 0.998 104 E CA 1.202 57.622 56.400 0.032 0.000 0.818 104 E CB -0.582 29.136 29.700 0.031 0.000 0.741 104 E HN 0.421 nan 8.360 nan 0.000 0.477 105 Y N 0.209 120.476 120.300 -0.055 0.000 2.389 105 Y HA 0.147 4.698 4.550 0.001 0.000 0.292 105 Y C 2.129 177.983 175.900 -0.077 0.000 1.117 105 Y CA 0.795 58.861 58.100 -0.058 0.000 1.195 105 Y CB -0.389 38.039 38.460 -0.054 0.000 1.076 105 Y HN -0.035 nan 8.280 nan 0.000 0.548 106 A N 1.169 123.928 122.820 -0.101 0.000 1.851 106 A HA -0.211 4.109 4.320 0.001 0.000 0.216 106 A C 2.377 179.839 177.584 -0.204 0.000 1.195 106 A CA 3.122 55.031 52.037 -0.213 0.000 0.622 106 A CB -1.459 17.465 19.000 -0.126 0.000 0.831 106 A HN 0.425 nan 8.150 nan 0.000 0.444 107 K N -0.192 120.139 120.400 -0.116 0.000 2.074 107 K HA -0.171 4.150 4.320 0.001 0.000 0.209 107 K C 2.003 178.543 176.600 -0.100 0.000 1.048 107 K CA 2.072 58.306 56.287 -0.088 0.000 0.926 107 K CB -0.707 31.762 32.500 -0.051 0.000 0.713 107 K HN 0.371 nan 8.250 nan 0.000 0.444 108 K N 0.078 120.414 120.400 -0.107 0.000 2.280 108 K HA 0.042 4.363 4.320 0.001 0.000 0.202 108 K C 1.894 178.402 176.600 -0.153 0.000 1.047 108 K CA 1.162 57.393 56.287 -0.093 0.000 0.942 108 K CB -0.211 32.269 32.500 -0.033 0.000 0.739 108 K HN 0.561 nan 8.250 nan 0.000 0.457 109 L N -1.987 119.076 121.223 -0.267 0.000 2.416 109 L HA 0.153 4.494 4.340 0.001 0.000 0.216 109 L C 1.250 178.034 176.870 -0.144 0.000 1.098 109 L CA 0.750 55.415 54.840 -0.291 0.000 0.840 109 L CB 0.183 41.872 42.059 -0.617 0.000 0.981 109 L HN 0.265 nan 8.230 nan 0.000 0.462 110 G N 0.265 108.990 108.800 -0.124 0.000 2.240 110 G HA2 -0.119 3.841 3.960 0.001 0.000 0.181 110 G HA3 -0.119 3.841 3.960 0.001 0.000 0.181 110 G C -0.202 174.660 174.900 -0.064 0.000 1.028 110 G CA -0.535 44.526 45.100 -0.066 0.000 0.760 110 G HN -0.010 nan 8.290 nan 0.000 0.508 111 V N 1.415 121.276 119.914 -0.088 0.000 2.383 111 V HA 0.416 4.536 4.120 0.001 0.000 0.275 111 V C 0.083 176.145 176.094 -0.054 0.000 1.036 111 V CA -0.906 61.353 62.300 -0.068 0.000 0.889 111 V CB 1.802 33.575 31.823 -0.083 0.000 0.985 111 V HN 0.274 nan 8.190 nan 0.000 0.459 112 D N 4.106 124.484 120.400 -0.037 0.000 2.441 112 D HA 0.006 4.646 4.640 0.001 0.000 0.243 112 D C 1.596 177.877 176.300 -0.032 0.000 1.257 112 D CA 0.418 54.400 54.000 -0.031 0.000 1.027 112 D CB 1.107 41.894 40.800 -0.022 0.000 1.084 112 D HN 0.817 nan 8.370 nan 0.000 0.514 113 T N 0.439 114.968 114.554 -0.041 0.000 2.720 113 T HA -0.211 4.140 4.350 0.001 0.000 0.268 113 T C 1.378 176.057 174.700 -0.035 0.000 1.037 113 T CA 0.847 62.919 62.100 -0.046 0.000 1.144 113 T CB 0.036 68.870 68.868 -0.056 0.000 0.864 113 T HN 0.148 nan 8.240 nan 0.000 0.444 114 D N 2.245 122.628 120.400 -0.029 0.000 2.133 114 D HA -0.094 4.546 4.640 0.001 0.000 0.192 114 D C 2.317 178.606 176.300 -0.018 0.000 1.001 114 D CA 1.960 55.946 54.000 -0.023 0.000 0.844 114 D CB -0.454 40.334 40.800 -0.020 0.000 0.944 114 D HN 0.658 nan 8.370 nan 0.000 0.447 115 S N -0.423 115.267 115.700 -0.015 0.000 2.605 115 S HA 0.100 4.571 4.470 0.001 0.000 0.217 115 S C 0.651 175.249 174.600 -0.005 0.000 0.958 115 S CA -0.509 57.685 58.200 -0.010 0.000 0.919 115 S CB 0.026 63.221 63.200 -0.009 0.000 0.780 115 S HN 0.116 nan 8.310 nan 0.000 0.507 116 L N 2.784 124.003 121.223 -0.007 0.000 2.315 116 L HA 0.449 4.790 4.340 0.001 0.000 0.283 116 L C -0.764 176.113 176.870 0.013 0.000 1.089 116 L CA -0.625 54.218 54.840 0.005 0.000 0.833 116 L CB -0.009 42.045 42.059 -0.007 0.000 1.170 116 L HN 0.060 nan 8.230 nan 0.000 0.442 117 L N 6.304 127.545 121.223 0.030 0.000 2.367 117 L HA 0.394 4.734 4.340 0.001 0.000 0.275 117 L C -0.211 176.699 176.870 0.067 0.000 1.129 117 L CA 0.345 55.206 54.840 0.034 0.000 0.839 117 L CB 1.175 43.251 42.059 0.028 0.000 1.133 117 L HN 0.372 nan 8.230 nan 0.000 0.453 118 V N 2.257 122.202 119.914 0.053 0.000 2.488 118 V HA 0.371 4.492 4.120 0.001 0.000 0.293 118 V C -0.091 176.043 176.094 0.066 0.000 1.027 118 V CA -0.497 61.854 62.300 0.085 0.000 0.862 118 V CB 1.653 33.492 31.823 0.026 0.000 1.008 118 V HN 0.789 nan 8.190 nan 0.000 0.428 119 S N 3.443 119.197 115.700 0.090 0.000 2.616 119 S HA 0.521 4.992 4.470 0.001 0.000 0.277 119 S C -0.288 174.363 174.600 0.085 0.000 1.234 119 S CA -0.489 57.750 58.200 0.064 0.000 1.028 119 S CB 1.192 64.423 63.200 0.052 0.000 0.988 119 S HN 0.734 nan 8.310 nan 0.000 0.522 120 Q N 2.672 122.508 119.800 0.060 0.000 3.122 120 Q HA 0.275 4.615 4.340 0.001 0.000 0.282 120 Q C -2.519 173.535 176.000 0.090 0.000 0.947 120 Q CA -1.597 54.252 55.803 0.077 0.000 0.812 120 Q CB 1.023 29.746 28.738 -0.026 0.000 1.333 120 Q HN 0.495 nan 8.270 nan 0.000 0.430 121 P HA -0.124 nan 4.420 nan 0.000 0.269 121 P C 0.126 177.477 177.300 0.086 0.000 1.185 121 P CA 0.538 63.685 63.100 0.078 0.000 0.769 121 P CB 0.767 32.510 31.700 0.071 0.000 0.809 122 D N -0.834 119.601 120.400 0.058 0.000 2.417 122 D HA 0.050 4.691 4.640 0.001 0.000 0.207 122 D C 0.432 176.758 176.300 0.043 0.000 1.075 122 D CA 0.769 54.801 54.000 0.053 0.000 0.851 122 D CB 0.394 41.217 40.800 0.037 0.000 0.976 122 D HN 0.510 nan 8.370 nan 0.000 0.505 123 T N -4.225 110.352 114.554 0.039 0.000 2.885 123 T HA 0.452 4.802 4.350 0.001 0.000 0.322 123 T C 1.068 175.787 174.700 0.031 0.000 1.387 123 T CA -0.508 61.610 62.100 0.030 0.000 1.041 123 T CB 1.583 70.464 68.868 0.023 0.000 1.287 123 T HN -0.144 nan 8.240 nan 0.000 0.491 124 G N 0.244 109.061 108.800 0.028 0.000 2.422 124 G HA2 -0.072 3.889 3.960 0.001 0.000 0.218 124 G HA3 -0.072 3.889 3.960 0.001 0.000 0.218 124 G C 1.007 175.925 174.900 0.030 0.000 1.140 124 G CA 0.695 45.814 45.100 0.032 0.000 0.775 124 G HN 0.886 nan 8.290 nan 0.000 0.545 125 E N 0.004 120.218 120.200 0.023 0.000 2.160 125 E HA -0.201 4.149 4.350 0.001 0.000 0.195 125 E C 2.292 178.903 176.600 0.019 0.000 0.991 125 E CA 1.040 57.451 56.400 0.018 0.000 0.810 125 E CB -0.102 29.606 29.700 0.013 0.000 0.742 125 E HN 0.628 nan 8.360 nan 0.000 0.466 126 Q N 0.764 120.577 119.800 0.022 0.000 1.922 126 Q HA -0.130 4.210 4.340 0.001 0.000 0.201 126 Q C 2.332 178.346 176.000 0.024 0.000 0.979 126 Q CA 1.234 57.050 55.803 0.021 0.000 0.841 126 Q CB -0.242 28.511 28.738 0.024 0.000 0.903 126 Q HN 0.200 nan 8.270 nan 0.000 0.431 127 A N 1.152 123.990 122.820 0.030 0.000 1.968 127 A HA -0.294 4.027 4.320 0.001 0.000 0.227 127 A C 2.054 179.651 177.584 0.022 0.000 1.381 127 A CA 2.246 54.301 52.037 0.029 0.000 0.697 127 A CB -1.331 17.691 19.000 0.037 0.000 0.836 127 A HN 0.542 nan 8.150 nan 0.000 0.497 128 L N -1.648 119.594 121.223 0.031 0.000 2.109 128 L HA -0.152 4.189 4.340 0.001 0.000 0.207 128 L C 2.631 179.512 176.870 0.019 0.000 1.086 128 L CA 1.488 56.349 54.840 0.035 0.000 0.760 128 L CB -0.621 41.465 42.059 0.045 0.000 0.910 128 L HN 0.521 nan 8.230 nan 0.000 0.437 129 E N 0.439 120.648 120.200 0.015 0.000 2.077 129 E HA -0.203 4.148 4.350 0.001 0.000 0.193 129 E C 2.270 178.874 176.600 0.007 0.000 0.989 129 E CA 1.178 57.584 56.400 0.010 0.000 0.800 129 E CB -0.028 29.678 29.700 0.010 0.000 0.746 129 E HN 0.468 nan 8.360 nan 0.000 0.452 130 I N 1.230 121.805 120.570 0.008 0.000 2.113 130 I HA -0.261 3.910 4.170 0.001 0.000 0.238 130 I C 2.603 178.718 176.117 -0.002 0.000 1.070 130 I CA 1.007 62.310 61.300 0.005 0.000 1.332 130 I CB -0.469 37.536 38.000 0.009 0.000 1.044 130 I HN 0.061 nan 8.210 nan 0.000 0.402 131 A N 0.035 122.849 122.820 -0.009 0.000 2.084 131 A HA -0.299 4.021 4.320 0.001 0.000 0.221 131 A C 2.063 179.638 177.584 -0.016 0.000 1.161 131 A CA 2.265 54.286 52.037 -0.027 0.000 0.653 131 A CB -0.689 18.282 19.000 -0.048 0.000 0.802 131 A HN 0.615 nan 8.150 nan 0.000 0.457 132 D N -0.124 120.274 120.400 -0.003 0.000 2.232 132 D HA -0.090 4.551 4.640 0.001 0.000 0.220 132 D C 2.052 178.352 176.300 -0.000 0.000 0.982 132 D CA 1.378 55.379 54.000 0.001 0.000 0.892 132 D CB -0.239 40.564 40.800 0.005 0.000 1.040 132 D HN 0.541 nan 8.370 nan 0.000 0.463 133 M N 0.026 119.627 119.600 0.001 0.000 2.700 133 M HA 0.030 4.511 4.480 0.001 0.000 0.249 133 M C 1.402 177.702 176.300 -0.000 0.000 1.082 133 M CA 0.794 56.095 55.300 0.001 0.000 1.077 133 M CB 0.088 32.689 32.600 0.002 0.000 1.477 133 M HN -0.015 nan 8.290 nan 0.000 0.529 134 L N -0.509 120.712 121.223 -0.003 0.000 2.556 134 L HA 0.206 4.546 4.340 0.001 0.000 0.226 134 L C 1.851 178.717 176.870 -0.007 0.000 1.089 134 L CA 0.491 55.329 54.840 -0.004 0.000 0.864 134 L CB 0.391 42.446 42.059 -0.007 0.000 1.067 134 L HN 0.147 nan 8.230 nan 0.000 0.477 135 V N -0.580 119.330 119.914 -0.007 0.000 2.575 135 V HA -0.035 4.085 4.120 0.001 0.000 0.242 135 V C 2.192 178.286 176.094 -0.001 0.000 1.045 135 V CA 0.790 63.086 62.300 -0.006 0.000 1.065 135 V CB -0.363 31.456 31.823 -0.006 0.000 0.717 135 V HN 0.329 nan 8.190 nan 0.000 0.467 136 R N 0.347 120.848 120.500 0.001 0.000 2.397 136 R HA -0.071 4.270 4.340 0.001 0.000 0.213 136 R C 2.135 178.436 176.300 0.002 0.000 1.102 136 R CA 0.955 57.057 56.100 0.003 0.000 1.040 136 R CB -0.464 29.838 30.300 0.003 0.000 0.844 136 R HN 0.465 nan 8.270 nan 0.000 0.478 137 S N -0.305 115.396 115.700 0.001 0.000 2.348 137 S HA 0.037 4.507 4.470 0.001 0.000 0.219 137 S C 1.480 176.080 174.600 0.001 0.000 1.033 137 S CA 1.181 59.381 58.200 0.000 0.000 0.974 137 S CB 0.122 63.322 63.200 -0.001 0.000 0.868 137 S HN 0.618 nan 8.310 nan 0.000 0.459 138 G N 0.239 109.039 108.800 0.000 0.000 2.134 138 G HA2 -0.104 3.857 3.960 0.001 0.000 0.209 138 G HA3 -0.104 3.857 3.960 0.001 0.000 0.209 138 G C 0.526 175.426 174.900 -0.000 0.000 0.993 138 G CA 0.443 45.543 45.100 0.001 0.000 0.669 138 G HN 0.720 nan 8.290 nan 0.000 0.519 139 A N -0.764 122.055 122.820 -0.002 0.000 2.108 139 A HA 0.686 5.007 4.320 0.001 0.000 0.206 139 A C 1.019 178.601 177.584 -0.003 0.000 1.212 139 A CA 0.545 52.581 52.037 -0.002 0.000 0.843 139 A CB 0.214 19.213 19.000 -0.002 0.000 0.902 139 A HN 0.486 nan 8.150 nan 0.000 0.477 140 L N 1.124 122.345 121.223 -0.005 0.000 2.349 140 L HA 0.265 4.606 4.340 0.001 0.000 0.275 140 L C 0.282 177.147 176.870 -0.008 0.000 1.115 140 L CA 0.384 55.219 54.840 -0.007 0.000 0.820 140 L CB 0.709 42.760 42.059 -0.013 0.000 1.135 140 L HN 0.231 nan 8.230 nan 0.000 0.445 141 D N 1.756 122.152 120.400 -0.008 0.000 2.277 141 D HA 0.261 4.902 4.640 0.001 0.000 0.209 141 D C 0.257 176.549 176.300 -0.012 0.000 0.970 141 D CA 0.734 54.730 54.000 -0.008 0.000 0.874 141 D CB 1.014 41.810 40.800 -0.006 0.000 0.982 141 D HN 0.429 nan 8.370 nan 0.000 0.504 142 I N 0.025 120.585 120.570 -0.018 0.000 2.827 142 I HA 0.386 4.557 4.170 0.001 0.000 0.298 142 I C -1.949 174.139 176.117 -0.048 0.000 1.235 142 I CA -0.910 60.372 61.300 -0.030 0.000 1.021 142 I CB 2.464 40.450 38.000 -0.024 0.000 1.259 142 I HN -0.294 nan 8.210 nan 0.000 0.427 143 I N 7.271 127.788 120.570 -0.089 0.000 2.534 143 I HA 0.417 4.587 4.170 0.001 0.000 0.286 143 I C -1.528 174.441 176.117 -0.245 0.000 1.094 143 I CA -0.575 60.643 61.300 -0.136 0.000 1.055 143 I CB 1.784 39.705 38.000 -0.130 0.000 1.225 143 I HN 0.261 nan 8.210 nan 0.000 0.435 144 V N 8.066 127.792 119.914 -0.313 0.000 2.394 144 V HA 0.391 4.512 4.120 0.001 0.000 0.282 144 V C 0.098 175.769 176.094 -0.706 0.000 1.031 144 V CA -0.559 61.436 62.300 -0.509 0.000 0.881 144 V CB 1.592 33.080 31.823 -0.560 0.000 0.982 144 V HN 0.411 nan 8.190 nan 0.000 0.451 145 I N 4.093 124.282 120.570 -0.634 0.000 2.307 145 I HA 0.268 4.438 4.170 0.001 0.000 0.287 145 I C 0.127 176.024 176.117 -0.367 0.000 1.054 145 I CA -0.257 60.728 61.300 -0.524 0.000 1.218 145 I CB 0.978 38.604 38.000 -0.623 0.000 1.398 145 I HN 0.563 nan 8.210 nan 0.000 0.475 146 D N 5.508 125.686 120.400 -0.370 0.000 2.336 146 D HA 0.172 4.812 4.640 0.001 0.000 0.249 146 D C -0.189 176.112 176.300 0.003 0.000 1.213 146 D CA 0.560 54.489 54.000 -0.119 0.000 0.870 146 D CB 0.627 41.488 40.800 0.102 0.000 1.076 146 D HN 0.511 nan 8.370 nan 0.000 0.483 147 S N 1.971 117.691 115.700 0.033 0.000 3.373 147 S HA -0.114 4.356 4.470 0.001 0.000 0.728 147 S C 1.174 175.821 174.600 0.079 0.000 0.612 147 S CA -0.060 58.175 58.200 0.059 0.000 1.473 147 S CB -0.873 62.353 63.200 0.043 0.000 0.990 147 S HN 0.375 nan 8.310 nan 0.000 0.936 148 V N 2.329 122.311 119.914 0.114 0.000 2.515 148 V HA -0.207 3.913 4.120 0.001 0.000 0.250 148 V C 2.360 178.494 176.094 0.068 0.000 1.058 148 V CA 2.493 64.870 62.300 0.128 0.000 1.064 148 V CB -0.591 31.298 31.823 0.111 0.000 0.675 148 V HN 1.051 nan 8.190 nan 0.000 0.461 149 A N -0.456 122.394 122.820 0.049 0.000 2.123 149 A HA 0.246 4.567 4.320 0.001 0.000 0.214 149 A C 2.168 179.764 177.584 0.021 0.000 1.152 149 A CA 1.142 53.196 52.037 0.029 0.000 0.728 149 A CB -0.304 18.709 19.000 0.022 0.000 0.814 149 A HN 0.517 nan 8.150 nan 0.000 0.464 150 A N -0.875 121.958 122.820 0.020 0.000 2.238 150 A HA 0.371 4.692 4.320 0.001 0.000 0.208 150 A C 0.419 178.009 177.584 0.009 0.000 1.177 150 A CA 0.168 52.205 52.037 0.001 0.000 0.804 150 A CB -0.187 18.801 19.000 -0.020 0.000 0.823 150 A HN 0.252 nan 8.150 nan 0.000 0.482 151 L N 1.824 123.063 121.223 0.027 0.000 2.399 151 L HA 0.166 4.506 4.340 0.001 0.000 0.257 151 L C 0.464 177.349 176.870 0.025 0.000 1.236 151 L CA -0.418 54.442 54.840 0.033 0.000 1.144 151 L CB -0.714 41.377 42.059 0.054 0.000 1.379 151 L HN 0.264 nan 8.230 nan 0.000 0.414 152 V N 1.577 121.502 119.914 0.018 0.000 2.614 152 V HA 0.468 4.589 4.120 0.001 0.000 0.291 152 V C -2.117 173.987 176.094 0.017 0.000 1.049 152 V CA -1.692 60.617 62.300 0.015 0.000 1.038 152 V CB 0.403 32.233 31.823 0.011 0.000 0.980 152 V HN 0.397 nan 8.190 nan 0.000 0.481 153 P HA 0.223 nan 4.420 nan 0.000 0.270 153 P C 0.526 177.833 177.300 0.012 0.000 1.223 153 P CA -0.310 62.798 63.100 0.013 0.000 0.785 153 P CB 0.455 32.162 31.700 0.012 0.000 0.923 154 R N 1.840 122.346 120.500 0.010 0.000 2.189 154 R HA -0.105 4.236 4.340 0.001 0.000 0.223 154 R C 1.607 177.910 176.300 0.005 0.000 1.092 154 R CA 1.499 57.604 56.100 0.009 0.000 0.989 154 R CB -0.560 29.744 30.300 0.007 0.000 0.876 154 R HN 0.537 nan 8.270 nan 0.000 0.457 155 A N 0.051 122.872 122.820 0.002 0.000 1.975 155 A HA -0.076 4.245 4.320 0.001 0.000 0.215 155 A C 1.849 179.432 177.584 -0.000 0.000 1.170 155 A CA 0.800 52.835 52.037 -0.003 0.000 0.656 155 A CB -0.154 18.840 19.000 -0.010 0.000 0.821 155 A HN 0.442 nan 8.150 nan 0.000 0.449 156 E N -0.404 119.799 120.200 0.005 0.000 2.216 156 E HA -0.020 4.331 4.350 0.001 0.000 0.192 156 E C 1.743 178.348 176.600 0.007 0.000 0.988 156 E CA 0.671 57.075 56.400 0.007 0.000 0.834 156 E CB -0.048 29.658 29.700 0.010 0.000 0.772 156 E HN 0.658 nan 8.360 nan 0.000 0.479 157 I N 0.354 120.929 120.570 0.008 0.000 2.584 157 I HA -0.091 4.080 4.170 0.001 0.000 0.255 157 I C 1.208 177.330 176.117 0.009 0.000 1.145 157 I CA 0.963 62.269 61.300 0.010 0.000 1.462 157 I CB 0.204 38.212 38.000 0.013 0.000 1.102 157 I HN 0.009 nan 8.210 nan 0.000 0.433 158 E N 0.493 120.696 120.200 0.006 0.000 2.445 158 E HA 0.114 4.464 4.350 0.001 0.000 0.189 158 E C 1.355 177.956 176.600 0.002 0.000 1.069 158 E CA 0.478 56.881 56.400 0.004 0.000 0.871 158 E CB 0.257 29.958 29.700 0.002 0.000 0.991 158 E HN 0.728 nan 8.360 nan 0.000 0.481 159 G N 2.315 111.117 108.800 0.002 0.000 2.417 159 G HA2 -0.362 3.599 3.960 0.001 0.000 0.233 159 G HA3 -0.362 3.599 3.960 0.001 0.000 0.233 159 G C 0.293 175.192 174.900 -0.003 0.000 1.103 159 G CA 0.699 45.800 45.100 0.001 0.000 0.647 159 G HN 0.376 nan 8.290 nan 0.000 0.512 160 E N -2.778 117.417 120.200 -0.007 0.000 3.337 160 E HA 0.653 5.004 4.350 0.001 0.000 0.344 160 E C -0.342 176.246 176.600 -0.020 0.000 1.073 160 E CA 1.254 57.644 56.400 -0.017 0.000 0.873 160 E CB -0.132 29.557 29.700 -0.019 0.000 1.231 160 E HN 2.056 nan 8.360 nan 0.000 0.474 161 M N 1.955 121.540 119.600 -0.026 0.000 5.377 161 M HA 0.596 5.076 4.480 0.001 0.000 0.625 161 M C -0.071 176.213 176.300 -0.027 0.000 2.233 161 M CA 0.207 55.492 55.300 -0.025 0.000 0.330 161 M CB -0.186 32.405 32.600 -0.014 0.000 3.150 161 M HN 1.369 nan 8.290 nan 0.000 0.680 162 G N -0.823 107.951 108.800 -0.042 0.000 2.894 162 G HA2 0.788 4.749 3.960 0.001 0.000 0.164 162 G HA3 0.788 4.749 3.960 0.001 0.000 0.164 162 G C -1.443 173.421 174.900 -0.061 0.000 1.180 162 G CA 0.702 45.779 45.100 -0.039 0.000 0.997 162 G HN 1.039 nan 8.290 nan 0.000 0.572 163 D N -2.159 118.206 120.400 -0.058 0.000 2.639 163 D HA 0.497 5.138 4.640 0.001 0.000 0.271 163 D C 0.046 176.331 176.300 -0.025 0.000 1.254 163 D CA 0.449 54.407 54.000 -0.070 0.000 0.810 163 D CB 1.740 42.523 40.800 -0.028 0.000 1.351 163 D HN 0.622 nan 8.370 nan 0.000 0.427 164 S N 0.880 116.604 115.700 0.039 0.000 3.491 164 S HA -0.248 4.223 4.470 0.001 0.000 0.371 164 S C 0.250 175.045 174.600 0.326 0.000 0.980 164 S CA 1.233 59.581 58.200 0.245 0.000 1.204 164 S CB -1.774 61.498 63.200 0.121 0.000 0.915 164 S HN 0.625 nan 8.310 nan 0.000 0.482 165 H N -1.315 117.756 119.070 0.002 0.000 1.452 165 H HA -0.243 4.312 4.556 -0.000 0.000 0.090 165 H C 1.090 176.420 175.328 0.002 0.000 2.910 165 H CA 1.083 57.132 56.048 0.002 0.000 1.901 165 H CB -1.490 28.273 29.762 0.002 0.000 2.257 165 H HN 0.353 nan 8.280 nan 0.000 0.961 166 V N 0.331 120.359 119.914 0.191 0.000 2.763 166 V HA 0.323 4.443 4.120 0.001 0.000 0.306 166 V C 1.688 177.816 176.094 0.056 0.000 1.059 166 V CA 1.189 63.541 62.300 0.087 0.000 1.138 166 V CB 0.482 32.343 31.823 0.063 0.000 0.940 166 V HN 1.390 nan 8.190 nan 0.000 0.489 167 G N 3.140 111.962 108.800 0.038 0.000 2.164 167 G HA2 -0.179 3.781 3.960 0.001 0.000 0.212 167 G HA3 -0.179 3.781 3.960 0.001 0.000 0.212 167 G C 0.165 175.082 174.900 0.028 0.000 1.031 167 G CA 0.179 45.295 45.100 0.026 0.000 0.730 167 G HN 0.893 nan 8.290 nan 0.000 0.501 168 L N 0.465 121.707 121.223 0.031 0.000 2.249 168 L HA 0.231 4.572 4.340 0.001 0.000 0.207 168 L C 2.656 179.537 176.870 0.019 0.000 1.090 168 L CA 2.451 57.308 54.840 0.027 0.000 0.802 168 L CB -0.281 41.794 42.059 0.028 0.000 0.947 168 L HN 0.562 nan 8.230 nan 0.000 0.453 169 Q N -0.700 119.110 119.800 0.017 0.000 2.541 169 Q HA -0.036 4.305 4.340 0.001 0.000 0.215 169 Q C 1.493 177.499 176.000 0.010 0.000 0.977 169 Q CA 1.057 56.868 55.803 0.013 0.000 0.934 169 Q CB -0.263 28.483 28.738 0.013 0.000 0.988 169 Q HN 0.506 nan 8.270 nan 0.000 0.521 170 A N 0.772 123.599 122.820 0.012 0.000 2.095 170 A HA 0.048 4.368 4.320 0.001 0.000 0.212 170 A C 2.101 179.694 177.584 0.015 0.000 1.162 170 A CA 0.263 52.307 52.037 0.013 0.000 0.753 170 A CB -0.108 18.902 19.000 0.017 0.000 0.840 170 A HN 0.214 nan 8.150 nan 0.000 0.468 171 R N -0.007 120.502 120.500 0.015 0.000 2.066 171 R HA -0.021 4.320 4.340 0.001 0.000 0.224 171 R C 1.947 178.250 176.300 0.005 0.000 1.122 171 R CA 1.561 57.670 56.100 0.015 0.000 0.974 171 R CB -0.933 29.378 30.300 0.017 0.000 0.871 171 R HN 0.455 nan 8.270 nan 0.000 0.435 172 L N 1.068 122.293 121.223 0.004 0.000 2.081 172 L HA -0.169 4.171 4.340 0.001 0.000 0.212 172 L C 2.208 179.069 176.870 -0.015 0.000 1.080 172 L CA 1.782 56.621 54.840 -0.001 0.000 0.754 172 L CB -0.457 41.606 42.059 0.007 0.000 0.893 172 L HN 0.128 nan 8.230 nan 0.000 0.433 173 M N -0.480 119.108 119.600 -0.021 0.000 2.064 173 M HA -0.138 4.342 4.480 0.001 0.000 0.260 173 M C 2.583 178.829 176.300 -0.090 0.000 1.073 173 M CA 1.954 57.220 55.300 -0.057 0.000 1.124 173 M CB -1.405 31.161 32.600 -0.057 0.000 1.326 173 M HN 0.624 nan 8.290 nan 0.000 0.410 174 S N 0.268 115.950 115.700 -0.030 0.000 2.365 174 S HA -0.212 4.258 4.470 0.001 0.000 0.225 174 S C 1.824 176.394 174.600 -0.049 0.000 1.039 174 S CA 1.207 59.412 58.200 0.008 0.000 1.033 174 S CB -0.819 62.423 63.200 0.070 0.000 0.887 174 S HN 0.514 nan 8.310 nan 0.000 0.447 175 Q N 0.961 120.743 119.800 -0.031 0.000 2.224 175 Q HA 0.057 4.398 4.340 0.001 0.000 0.203 175 Q C 2.509 178.473 176.000 -0.061 0.000 0.970 175 Q CA 1.373 57.158 55.803 -0.030 0.000 0.865 175 Q CB -0.390 28.341 28.738 -0.010 0.000 0.922 175 Q HN 0.802 nan 8.270 nan 0.000 0.445 176 A N 0.450 123.220 122.820 -0.083 0.000 1.887 176 A HA -0.034 4.286 4.320 0.001 0.000 0.212 176 A C 2.005 179.495 177.584 -0.156 0.000 1.198 176 A CA 0.198 52.187 52.037 -0.080 0.000 0.628 176 A CB -0.356 18.621 19.000 -0.038 0.000 0.847 176 A HN 0.200 nan 8.150 nan 0.000 0.449 177 L N 0.333 121.384 121.223 -0.286 0.000 2.081 177 L HA -0.198 4.143 4.340 0.001 0.000 0.212 177 L C 2.660 179.136 176.870 -0.655 0.000 1.080 177 L CA 2.016 56.540 54.840 -0.526 0.000 0.754 177 L CB -0.996 40.545 42.059 -0.863 0.000 0.893 177 L HN 0.532 nan 8.230 nan 0.000 0.433 178 R N 0.681 120.846 120.500 -0.558 0.000 2.105 178 R HA -0.185 4.155 4.340 0.001 0.000 0.239 178 R C 2.079 178.330 176.300 -0.082 0.000 1.135 178 R CA 1.388 57.351 56.100 -0.228 0.000 0.967 178 R CB 0.003 30.289 30.300 -0.024 0.000 0.861 178 R HN 0.386 nan 8.270 nan 0.000 0.442 179 K N -0.252 120.098 120.400 -0.084 0.000 2.116 179 K HA -0.005 4.315 4.320 0.001 0.000 0.203 179 K C 2.222 178.809 176.600 -0.021 0.000 1.052 179 K CA 1.178 57.446 56.287 -0.031 0.000 0.952 179 K CB -0.044 32.441 32.500 -0.024 0.000 0.729 179 K HN 0.192 nan 8.250 nan 0.000 0.446 180 M N 0.647 120.224 119.600 -0.038 0.000 2.296 180 M HA -0.129 4.351 4.480 0.001 0.000 0.265 180 M C 1.821 178.132 176.300 0.018 0.000 1.064 180 M CA 1.236 56.535 55.300 -0.001 0.000 1.109 180 M CB -0.225 32.391 32.600 0.026 0.000 1.396 180 M HN 0.157 nan 8.290 nan 0.000 0.430 181 T N 0.126 114.684 114.554 0.007 0.000 2.595 181 T HA -0.151 4.200 4.350 0.001 0.000 0.264 181 T C 1.703 176.442 174.700 0.064 0.000 1.058 181 T CA 1.836 63.978 62.100 0.070 0.000 1.166 181 T CB -0.889 68.063 68.868 0.140 0.000 0.863 181 T HN 0.609 nan 8.240 nan 0.000 0.415 182 G N 0.906 109.737 108.800 0.053 0.000 2.422 182 G HA2 -0.039 3.922 3.960 0.001 0.000 0.218 182 G HA3 -0.039 3.922 3.960 0.001 0.000 0.218 182 G C 1.832 176.751 174.900 0.032 0.000 1.146 182 G CA 0.984 46.110 45.100 0.043 0.000 0.769 182 G HN 0.597 nan 8.290 nan 0.000 0.547 183 A N 0.466 123.301 122.820 0.026 0.000 1.902 183 A HA 0.101 4.421 4.320 0.001 0.000 0.217 183 A C 2.393 179.990 177.584 0.022 0.000 1.181 183 A CA 1.257 53.306 52.037 0.020 0.000 0.623 183 A CB -0.327 18.682 19.000 0.014 0.000 0.818 183 A HN 0.367 nan 8.150 nan 0.000 0.443 184 L N -1.009 120.233 121.223 0.031 0.000 2.270 184 L HA -0.055 4.286 4.340 0.001 0.000 0.210 184 L C 2.752 179.643 176.870 0.034 0.000 1.104 184 L CA 0.849 55.709 54.840 0.033 0.000 0.804 184 L CB -0.653 41.434 42.059 0.048 0.000 0.937 184 L HN 0.606 nan 8.230 nan 0.000 0.450 185 N N -0.066 118.657 118.700 0.039 0.000 2.521 185 N HA -0.078 4.663 4.740 0.001 0.000 0.188 185 N C 1.149 176.675 175.510 0.027 0.000 1.146 185 N CA 0.923 53.995 53.050 0.037 0.000 0.893 185 N CB -0.470 38.043 38.487 0.044 0.000 0.975 185 N HN 0.449 nan 8.380 nan 0.000 0.451 186 N N -1.546 117.167 118.700 0.022 0.000 2.160 186 N HA 0.082 4.823 4.740 0.001 0.000 0.226 186 N C 0.790 176.307 175.510 0.013 0.000 1.256 186 N CA 0.515 53.575 53.050 0.017 0.000 0.890 186 N CB 1.128 39.624 38.487 0.016 0.000 1.116 186 N HN 0.405 nan 8.380 nan 0.000 0.517 187 S N -1.990 113.718 115.700 0.013 0.000 2.649 187 S HA 0.334 4.804 4.470 0.001 0.000 0.246 187 S C 1.337 175.942 174.600 0.008 0.000 1.057 187 S CA 0.141 58.346 58.200 0.009 0.000 1.051 187 S CB 0.685 63.889 63.200 0.008 0.000 1.018 187 S HN 0.196 nan 8.310 nan 0.000 0.569 188 G N 1.598 110.404 108.800 0.011 0.000 2.198 188 G HA2 -0.212 3.749 3.960 0.001 0.000 0.257 188 G HA3 -0.212 3.749 3.960 0.001 0.000 0.257 188 G C -0.072 174.832 174.900 0.007 0.000 1.042 188 G CA 0.303 45.409 45.100 0.010 0.000 0.791 188 G HN 0.606 nan 8.290 nan 0.000 0.502 189 T N 0.965 115.523 114.554 0.008 0.000 2.743 189 T HA 0.554 4.904 4.350 0.001 0.000 0.292 189 T C 0.497 175.200 174.700 0.006 0.000 0.972 189 T CA 0.455 62.556 62.100 0.002 0.000 0.967 189 T CB 1.684 70.550 68.868 -0.004 0.000 0.926 189 T HN 0.692 nan 8.240 nan 0.000 0.459 190 T N 1.758 116.313 114.554 0.001 0.000 2.845 190 T HA 0.674 5.025 4.350 0.001 0.000 0.288 190 T C -0.216 174.475 174.700 -0.015 0.000 0.980 190 T CA -0.690 61.416 62.100 0.009 0.000 1.071 190 T CB 0.587 69.461 68.868 0.009 0.000 0.941 190 T HN 0.681 nan 8.240 nan 0.000 0.487 191 A N 4.925 127.742 122.820 -0.004 0.000 2.355 191 A HA 0.767 5.088 4.320 0.001 0.000 0.317 191 A C -0.500 177.041 177.584 -0.071 0.000 1.094 191 A CA -0.914 51.072 52.037 -0.086 0.000 0.764 191 A CB 0.807 19.744 19.000 -0.105 0.000 1.230 191 A HN 0.899 nan 8.150 nan 0.000 0.448 192 I N 1.995 122.454 120.570 -0.186 0.000 2.355 192 I HA 0.320 4.491 4.170 0.001 0.000 0.288 192 I C -1.279 174.699 176.117 -0.232 0.000 0.999 192 I CA -0.129 61.107 61.300 -0.107 0.000 1.163 192 I CB 1.166 39.114 38.000 -0.087 0.000 1.316 192 I HN 0.539 nan 8.210 nan 0.000 0.454 193 F N 6.695 126.629 119.950 -0.027 0.000 2.361 193 F HA 0.389 4.916 4.527 0.001 0.000 0.364 193 F C 0.323 176.123 175.800 -0.000 0.000 1.120 193 F CA -0.690 57.294 58.000 -0.025 0.000 1.102 193 F CB 0.750 39.751 39.000 0.000 0.000 1.183 193 F HN 0.178 nan 8.300 nan 0.000 0.476 194 I N 3.295 123.926 120.570 0.102 0.000 2.471 194 I HA 0.049 4.219 4.170 0.001 0.000 0.286 194 I C 0.083 176.284 176.117 0.140 0.000 1.079 194 I CA 0.054 61.416 61.300 0.102 0.000 1.398 194 I CB 0.418 38.451 38.000 0.055 0.000 1.403 194 I HN 0.634 nan 8.210 nan 0.000 0.530 195 N N 5.054 123.851 118.700 0.160 0.000 2.479 195 N HA 0.200 4.941 4.740 0.001 0.000 0.261 195 N C -0.652 174.944 175.510 0.143 0.000 0.979 195 N CA -0.581 52.560 53.050 0.151 0.000 0.930 195 N CB 1.111 39.707 38.487 0.181 0.000 1.172 195 N HN 0.432 nan 8.380 nan 0.000 0.499 196 Q N 4.112 123.971 119.800 0.099 0.000 2.337 196 Q HA 0.450 4.790 4.340 0.001 0.000 0.255 196 Q C -0.434 175.610 176.000 0.073 0.000 0.997 196 Q CA 0.133 55.986 55.803 0.084 0.000 0.925 196 Q CB 0.218 28.993 28.738 0.062 0.000 1.212 196 Q HN 0.598 nan 8.270 nan 0.000 0.436 200 K N -1.542 118.899 120.400 0.068 0.000 2.425 200 K HA 0.799 5.120 4.320 0.001 0.000 0.135 200 K C 1.383 177.993 176.600 0.017 0.000 1.602 200 K CA 0.908 57.218 56.287 0.038 0.000 1.046 200 K CB -1.338 31.177 32.500 0.024 0.000 1.562 200 K HN 2.351 nan 8.250 nan 0.000 0.415 201 I N 0.053 120.634 120.570 0.019 0.000 6.282 201 I HA 0.289 4.459 4.170 0.001 0.000 0.126 201 I C 1.578 177.695 176.117 0.001 0.000 1.399 201 I CA 1.577 62.881 61.300 0.007 0.000 2.516 201 I CB -1.499 36.504 38.000 0.005 0.000 2.632 201 I HN 2.265 nan 8.210 nan 0.000 0.293 202 G N 1.645 110.445 108.800 -0.000 0.000 2.154 202 G HA2 0.155 4.116 3.960 0.001 0.000 0.186 202 G HA3 0.155 4.116 3.960 0.001 0.000 0.186 202 G C 0.492 175.390 174.900 -0.003 0.000 1.000 202 G CA 0.597 45.695 45.100 -0.004 0.000 0.664 202 G HN 2.316 nan 8.290 nan 0.000 0.513 203 V N -0.522 119.393 119.914 0.002 0.000 2.465 203 V HA 0.689 4.809 4.120 0.001 0.000 0.230 203 V C 1.221 177.317 176.094 0.003 0.000 1.084 203 V CA 2.433 64.736 62.300 0.004 0.000 1.092 203 V CB -0.092 31.738 31.823 0.010 0.000 0.730 203 V HN 1.574 nan 8.190 nan 0.000 0.491 204 M N -1.562 118.040 119.600 0.004 0.000 7.318 204 M HA -0.028 4.452 4.480 0.001 0.000 0.559 204 M C 0.150 176.452 176.300 0.003 0.000 0.481 204 M CA 0.429 55.730 55.300 0.002 0.000 1.311 204 M CB -1.353 31.248 32.600 0.000 0.000 0.425 204 M HN 1.673 nan 8.290 nan 0.000 0.570 205 F N 2.123 122.074 119.950 0.002 0.000 2.298 205 F HA 0.309 4.837 4.527 0.001 0.000 0.144 205 F C 2.296 178.097 175.800 0.002 0.000 1.051 205 F CA 1.856 59.857 58.000 0.002 0.000 0.772 205 F CB -2.666 36.335 39.000 0.002 0.000 0.643 205 F HN 2.541 nan 8.300 nan 0.000 0.807 206 G N -0.710 108.091 108.800 0.001 0.000 2.598 206 G HA2 0.481 4.442 3.960 0.001 0.000 0.244 206 G HA3 0.481 4.442 3.960 0.001 0.000 0.244 206 G C 0.367 175.269 174.900 0.003 0.000 1.302 206 G CA 0.994 46.094 45.100 0.001 0.000 0.903 206 G HN 3.389 nan 8.290 nan 0.000 0.575 207 S N -1.260 114.441 115.700 0.002 0.000 2.862 207 S HA 0.883 5.354 4.470 0.001 0.000 0.148 207 S C 0.155 174.756 174.600 0.001 0.000 0.829 207 S CA 1.206 59.409 58.200 0.005 0.000 0.991 207 S CB -0.495 62.708 63.200 0.005 0.000 1.607 207 S HN 2.999 nan 8.310 nan 0.000 0.474 208 P HA 0.452 nan 4.420 nan 0.000 0.297 208 P C -0.020 177.277 177.300 -0.006 0.000 1.874 208 P CA 2.329 65.428 63.100 -0.002 0.000 1.691 208 P CB -1.168 30.530 31.700 -0.003 0.000 0.389 209 E N -3.059 117.135 120.200 -0.010 0.000 2.670 209 E HA 0.658 5.008 4.350 0.001 0.000 0.349 209 E C 0.229 176.821 176.600 -0.013 0.000 0.918 209 E CA 1.316 57.710 56.400 -0.010 0.000 0.774 209 E CB 0.481 30.177 29.700 -0.006 0.000 1.409 209 E HN 2.186 nan 8.360 nan 0.000 0.397 210 T N 1.591 116.136 114.554 -0.015 0.000 2.934 210 T HA 0.042 4.392 4.350 0.001 0.000 0.463 210 T C 1.128 175.812 174.700 -0.025 0.000 0.784 210 T CA 1.302 63.392 62.100 -0.016 0.000 2.450 210 T CB -1.640 67.222 68.868 -0.011 0.000 1.706 210 T HN 2.478 nan 8.240 nan 0.000 0.641 211 T N 2.595 117.132 114.554 -0.029 0.000 2.488 211 T HA 0.141 4.492 4.350 0.001 0.000 0.287 211 T C 0.794 175.460 174.700 -0.058 0.000 1.182 211 T CA 2.095 64.170 62.100 -0.041 0.000 3.922 211 T CB -1.059 67.793 68.868 -0.028 0.000 0.548 211 T HN 1.493 nan 8.240 nan 0.000 0.207 212 T N -2.228 112.283 114.554 -0.072 0.000 2.861 212 T HA 0.614 4.964 4.350 0.001 0.000 0.287 212 T C 0.584 175.194 174.700 -0.150 0.000 1.003 212 T CA 0.042 62.088 62.100 -0.089 0.000 0.977 212 T CB 1.990 70.829 68.868 -0.048 0.000 0.996 212 T HN 0.409 nan 8.240 nan 0.000 0.448 213 G N 0.871 109.551 108.800 -0.200 0.000 3.702 213 G HA2 0.524 4.485 3.960 0.001 0.000 0.288 213 G HA3 0.524 4.485 3.960 0.001 0.000 0.288 213 G C 0.876 175.677 174.900 -0.164 0.000 1.193 213 G CA -0.349 44.573 45.100 -0.298 0.000 0.952 213 G HN 1.802 nan 8.290 nan 0.000 0.544 214 G N 1.039 109.777 108.800 -0.104 0.000 2.858 214 G HA2 -0.201 3.760 3.960 0.001 0.000 0.266 214 G HA3 -0.201 3.760 3.960 0.001 0.000 0.266 214 G C 0.892 175.779 174.900 -0.021 0.000 1.023 214 G CA -0.110 44.955 45.100 -0.059 0.000 1.172 214 G HN 0.248 nan 8.290 nan 0.000 0.523 215 K N 0.941 121.350 120.400 0.015 0.000 1.984 215 K HA -0.349 3.972 4.320 0.001 0.000 0.232 215 K C 2.994 179.709 176.600 0.192 0.000 1.016 215 K CA 2.694 59.040 56.287 0.098 0.000 1.010 215 K CB -1.251 31.306 32.500 0.095 0.000 0.739 215 K HN 1.352 nan 8.250 nan 0.000 0.450 216 A N 1.280 124.209 122.820 0.180 0.000 1.852 216 A HA -0.229 4.091 4.320 0.001 0.000 0.217 216 A C 2.360 180.132 177.584 0.313 0.000 1.215 216 A CA 2.242 54.458 52.037 0.298 0.000 0.641 216 A CB -1.036 18.104 19.000 0.232 0.000 0.838 216 A HN 0.341 nan 8.150 nan 0.000 0.450 217 L N 0.093 121.383 121.223 0.110 0.000 2.064 217 L HA -0.279 4.062 4.340 0.001 0.000 0.216 217 L C 2.397 179.273 176.870 0.010 0.000 1.077 217 L CA 2.849 57.685 54.840 -0.006 0.000 0.766 217 L CB -0.551 41.409 42.059 -0.165 0.000 0.890 217 L HN 0.565 nan 8.230 nan 0.000 0.435 218 K N -1.517 118.856 120.400 -0.045 0.000 2.044 218 K HA -0.238 4.083 4.320 0.001 0.000 0.210 218 K C 2.010 178.421 176.600 -0.316 0.000 1.049 218 K CA 2.230 58.390 56.287 -0.211 0.000 0.927 218 K CB -0.299 32.000 32.500 -0.336 0.000 0.713 218 K HN 0.357 nan 8.250 nan 0.000 0.443 219 F N -0.954 118.951 119.950 -0.074 0.000 2.335 219 F HA -0.007 4.520 4.527 -0.001 0.000 0.296 219 F C 1.879 177.545 175.800 -0.224 0.000 1.091 219 F CA 0.560 58.460 58.000 -0.167 0.000 1.399 219 F CB -0.335 38.510 39.000 -0.258 0.000 1.067 219 F HN 0.003 nan 8.300 nan 0.000 0.520 220 Y N 0.602 120.972 120.300 0.117 0.000 2.163 220 Y HA 0.113 4.663 4.550 -0.000 0.000 0.288 220 Y C 1.847 177.762 175.900 0.024 0.000 1.136 220 Y CA 0.107 58.238 58.100 0.052 0.000 1.147 220 Y CB -1.081 37.376 38.460 -0.004 0.000 0.987 220 Y HN -0.115 nan 8.280 nan 0.000 0.509 221 A N -0.050 122.849 122.820 0.132 0.000 2.587 221 A HA 0.052 4.372 4.320 0.001 0.000 0.235 221 A C 1.362 178.978 177.584 0.054 0.000 1.044 221 A CA 0.818 52.906 52.037 0.083 0.000 0.754 221 A CB -0.004 19.026 19.000 0.050 0.000 0.968 221 A HN 0.398 nan 8.150 nan 0.000 0.509 222 S N 0.589 116.325 115.700 0.060 0.000 2.456 222 S HA 0.179 4.649 4.470 0.001 0.000 0.224 222 S C 0.524 175.130 174.600 0.009 0.000 1.035 222 S CA 0.537 58.757 58.200 0.033 0.000 0.940 222 S CB 0.147 63.373 63.200 0.044 0.000 0.799 222 S HN 0.567 nan 8.310 nan 0.000 0.508 223 V N 1.719 121.648 119.914 0.024 0.000 2.914 223 V HA 0.578 4.699 4.120 0.001 0.000 0.314 223 V C -0.743 175.369 176.094 0.030 0.000 1.084 223 V CA -0.885 61.421 62.300 0.010 0.000 0.963 223 V CB 2.019 33.851 31.823 0.015 0.000 1.025 223 V HN 0.165 nan 8.190 nan 0.000 0.432 224 R N 3.496 124.008 120.500 0.020 0.000 2.518 224 R HA 0.570 4.911 4.340 0.001 0.000 0.287 224 R C -1.756 174.539 176.300 -0.008 0.000 1.135 224 R CA -0.612 55.524 56.100 0.061 0.000 0.967 224 R CB 1.791 32.166 30.300 0.125 0.000 1.212 224 R HN 0.549 nan 8.270 nan 0.000 0.422 225 L N 2.023 123.198 121.223 -0.080 0.000 2.309 225 L HA 0.397 4.738 4.340 0.001 0.000 0.282 225 L C -0.035 176.524 176.870 -0.518 0.000 1.036 225 L CA -0.686 54.048 54.840 -0.177 0.000 0.806 225 L CB 1.305 43.314 42.059 -0.084 0.000 1.220 225 L HN 0.467 nan 8.230 nan 0.000 0.429 226 D N 3.114 123.233 120.400 -0.469 0.000 2.493 226 D HA 0.241 4.881 4.640 0.001 0.000 0.235 226 D C -0.775 175.346 176.300 -0.299 0.000 1.117 226 D CA -0.333 53.277 54.000 -0.650 0.000 0.930 226 D CB 1.174 41.798 40.800 -0.293 0.000 1.010 226 D HN 0.096 nan 8.370 nan 0.000 0.514 227 V N 2.788 122.541 119.914 -0.268 0.000 2.408 227 V HA 0.697 4.817 4.120 0.001 0.000 0.267 227 V C 0.944 176.990 176.094 -0.081 0.000 1.047 227 V CA -0.473 61.754 62.300 -0.121 0.000 0.937 227 V CB 0.412 32.204 31.823 -0.052 0.000 0.999 227 V HN 0.528 nan 8.190 nan 0.000 0.472 228 R N 3.733 124.184 120.500 -0.082 0.000 2.686 228 R HA 0.735 5.076 4.340 0.001 0.000 0.283 228 R C -0.297 175.960 176.300 -0.072 0.000 0.978 228 R CA -1.083 54.986 56.100 -0.052 0.000 0.897 228 R CB 1.065 31.344 30.300 -0.034 0.000 1.192 228 R HN 0.816 nan 8.270 nan 0.000 0.457 229 R N 2.192 122.665 120.500 -0.046 0.000 2.296 229 R HA 0.251 4.592 4.340 0.001 0.000 0.323 229 R C 0.484 176.755 176.300 -0.049 0.000 1.067 229 R CA -0.122 55.947 56.100 -0.052 0.000 0.946 229 R CB 0.522 30.807 30.300 -0.026 0.000 0.991 229 R HN 0.696 nan 8.270 nan 0.000 0.448 230 I N 2.383 122.913 120.570 -0.067 0.000 3.228 230 I HA 0.195 4.366 4.170 0.001 0.000 0.279 230 I C -0.694 175.400 176.117 -0.038 0.000 1.221 230 I CA 0.765 62.033 61.300 -0.053 0.000 1.458 230 I CB 0.102 38.060 38.000 -0.069 0.000 1.105 230 I HN 0.764 nan 8.210 nan 0.000 0.445 231 E N -0.398 119.780 120.200 -0.037 0.000 2.478 231 E HA 0.231 4.581 4.350 0.001 0.000 0.293 231 E C -0.845 175.743 176.600 -0.019 0.000 1.011 231 E CA -0.322 56.063 56.400 -0.024 0.000 0.834 231 E CB 0.543 30.230 29.700 -0.022 0.000 1.226 231 E HN 0.107 nan 8.360 nan 0.000 0.419 232 T N 1.945 116.492 114.554 -0.011 0.000 2.869 232 T HA 0.558 4.908 4.350 0.001 0.000 0.295 232 T C 0.769 175.467 174.700 -0.003 0.000 0.987 232 T CA -0.681 61.416 62.100 -0.006 0.000 1.109 232 T CB 0.353 69.218 68.868 -0.004 0.000 0.932 232 T HN 0.404 nan 8.240 nan 0.000 0.518 233 L N 2.287 123.512 121.223 0.002 0.000 2.482 233 L HA 0.564 4.904 4.340 0.001 0.000 0.242 233 L C 0.775 177.648 176.870 0.006 0.000 1.210 233 L CA -0.684 54.159 54.840 0.005 0.000 0.819 233 L CB 0.430 42.496 42.059 0.012 0.000 1.203 233 L HN 0.880 nan 8.230 nan 0.000 0.495 234 K N -1.853 118.551 120.400 0.007 0.000 2.533 234 K HA 0.687 5.007 4.320 0.001 0.000 0.284 234 K C -1.058 175.547 176.600 0.008 0.000 1.025 234 K CA -0.290 56.001 56.287 0.006 0.000 0.900 234 K CB 1.676 34.179 32.500 0.004 0.000 1.519 234 K HN 0.439 nan 8.250 nan 0.000 0.432 235 D N -0.652 119.752 120.400 0.008 0.000 3.120 235 D HA 0.308 4.948 4.640 0.001 0.000 0.331 235 D C 0.849 177.153 176.300 0.006 0.000 1.595 235 D CA 0.146 54.151 54.000 0.009 0.000 0.771 235 D CB 0.166 40.973 40.800 0.011 0.000 1.274 235 D HN 1.133 nan 8.370 nan 0.000 0.503 236 G N -0.331 108.471 108.800 0.004 0.000 2.216 236 G HA2 -0.296 3.665 3.960 0.001 0.000 0.269 236 G HA3 -0.296 3.665 3.960 0.001 0.000 0.269 236 G C 1.335 176.236 174.900 0.003 0.000 0.981 236 G CA 2.195 47.296 45.100 0.003 0.000 0.658 236 G HN 1.298 nan 8.290 nan 0.000 0.539 237 T N -2.117 112.440 114.554 0.005 0.000 3.205 237 T HA 0.457 4.808 4.350 0.001 0.000 0.238 237 T C 0.957 175.659 174.700 0.004 0.000 0.974 237 T CA 1.971 64.074 62.100 0.005 0.000 1.246 237 T CB 0.481 69.353 68.868 0.006 0.000 1.007 237 T HN 0.386 nan 8.240 nan 0.000 0.414 238 D N -0.528 119.875 120.400 0.004 0.000 4.512 238 D HA 0.594 5.235 4.640 0.001 0.000 0.329 238 D C -1.385 174.917 176.300 0.003 0.000 1.683 238 D CA -0.191 53.811 54.000 0.003 0.000 0.980 238 D CB 0.516 41.318 40.800 0.002 0.000 1.476 238 D HN 0.285 nan 8.370 nan 0.000 0.668 239 A N 1.149 123.971 122.820 0.003 0.000 2.937 239 A HA 0.489 4.809 4.320 0.001 0.000 0.338 239 A C 1.212 178.800 177.584 0.007 0.000 1.273 239 A CA -0.456 51.583 52.037 0.003 0.000 0.937 239 A CB -0.566 18.434 19.000 -0.000 0.000 1.133 239 A HN 0.467 nan 8.150 nan 0.000 0.491 240 V N 0.397 120.317 119.914 0.011 0.000 2.324 240 V HA 0.115 4.235 4.120 0.001 0.000 0.250 240 V C 1.261 177.369 176.094 0.024 0.000 1.060 240 V CA 2.132 64.443 62.300 0.018 0.000 1.042 240 V CB -1.264 30.572 31.823 0.021 0.000 0.650 240 V HN 0.968 nan 8.190 nan 0.000 0.450 241 G N 0.283 109.097 108.800 0.024 0.000 3.218 241 G HA2 0.504 4.464 3.960 0.001 0.000 0.143 241 G HA3 0.504 4.464 3.960 0.001 0.000 0.143 241 G C -1.092 173.822 174.900 0.024 0.000 1.220 241 G CA -0.007 45.112 45.100 0.032 0.000 1.382 241 G HN 1.213 nan 8.290 nan 0.000 0.682 242 N N -1.613 117.105 118.700 0.028 0.000 4.455 242 N HA 0.392 5.133 4.740 0.001 0.000 0.204 242 N C -1.415 174.095 175.510 0.001 0.000 1.182 242 N CA -0.707 52.349 53.050 0.010 0.000 0.916 242 N CB 1.414 39.903 38.487 0.003 0.000 1.543 242 N HN 0.568 nan 8.380 nan 0.000 0.536 243 R N 0.183 120.665 120.500 -0.029 0.000 2.297 243 R HA 0.672 5.012 4.340 0.001 0.000 0.308 243 R C -0.861 175.353 176.300 -0.144 0.000 1.029 243 R CA 0.046 56.103 56.100 -0.073 0.000 0.929 243 R CB 0.973 31.235 30.300 -0.063 0.000 1.046 243 R HN 0.677 nan 8.270 nan 0.000 0.461 244 T N 4.105 118.481 114.554 -0.296 0.000 2.855 244 T HA 0.428 4.779 4.350 0.001 0.000 0.281 244 T C -0.805 173.567 174.700 -0.546 0.000 1.007 244 T CA -0.638 61.209 62.100 -0.422 0.000 1.009 244 T CB 0.953 69.501 68.868 -0.533 0.000 0.983 244 T HN 0.441 nan 8.240 nan 0.000 0.455 245 R N 2.578 122.874 120.500 -0.340 0.000 2.409 245 R HA 0.637 4.978 4.340 0.001 0.000 0.313 245 R C -1.691 174.494 176.300 -0.192 0.000 0.953 245 R CA -0.472 55.476 56.100 -0.253 0.000 0.849 245 R CB 0.786 31.003 30.300 -0.138 0.000 1.171 245 R HN 0.419 nan 8.270 nan 0.000 0.458 246 V N 4.868 124.690 119.914 -0.153 0.000 2.417 246 V HA 0.385 4.506 4.120 0.001 0.000 0.291 246 V C -0.311 175.769 176.094 -0.023 0.000 1.024 246 V CA -0.723 61.541 62.300 -0.060 0.000 0.861 246 V CB 1.610 33.464 31.823 0.052 0.000 0.985 246 V HN 0.690 nan 8.190 nan 0.000 0.436 247 K N 3.193 123.574 120.400 -0.032 0.000 2.270 247 K HA 0.633 4.953 4.320 0.001 0.000 0.255 247 K C -1.094 175.507 176.600 0.002 0.000 0.936 247 K CA -0.614 55.679 56.287 0.010 0.000 0.809 247 K CB 2.184 34.702 32.500 0.030 0.000 1.131 247 K HN 0.480 nan 8.250 nan 0.000 0.427 248 V N 7.518 127.446 119.914 0.022 0.000 2.174 248 V HA 0.050 4.171 4.120 0.001 0.000 0.259 248 V C 0.891 176.963 176.094 -0.035 0.000 1.261 248 V CA -0.246 62.046 62.300 -0.014 0.000 1.137 248 V CB 0.469 32.276 31.823 -0.026 0.000 1.290 248 V HN 0.706 nan 8.190 nan 0.000 0.486 249 V N 2.842 122.769 119.914 0.022 0.000 3.026 249 V HA 0.127 4.248 4.120 0.001 0.000 0.265 249 V C 0.757 176.778 176.094 -0.122 0.000 1.121 249 V CA 1.431 63.770 62.300 0.064 0.000 1.142 249 V CB -1.022 30.908 31.823 0.179 0.000 0.730 249 V HN 0.773 nan 8.190 nan 0.000 0.503 250 K N 0.868 121.183 120.400 -0.142 0.000 2.589 250 K HA 0.443 4.763 4.320 0.001 0.000 0.253 250 K C -1.593 174.926 176.600 -0.135 0.000 0.974 250 K CA -0.439 55.746 56.287 -0.169 0.000 0.835 250 K CB 1.317 33.764 32.500 -0.088 0.000 1.272 250 K HN 0.201 nan 8.250 nan 0.000 0.444 251 N N 3.981 122.583 118.700 -0.162 0.000 2.629 251 N HA 0.162 4.903 4.740 0.001 0.000 0.277 251 N C -0.949 174.510 175.510 -0.086 0.000 1.188 251 N CA -0.448 52.541 53.050 -0.103 0.000 0.835 251 N CB 1.263 39.686 38.487 -0.106 0.000 1.420 251 N HN 0.576 nan 8.380 nan 0.000 0.542 252 K N 1.994 122.365 120.400 -0.048 0.000 2.504 252 K HA 0.204 4.525 4.320 0.001 0.000 0.199 252 K C 0.629 177.222 176.600 -0.013 0.000 1.028 252 K CA 0.206 56.476 56.287 -0.027 0.000 1.164 252 K CB 0.632 33.128 32.500 -0.007 0.000 0.877 252 K HN 0.322 nan 8.250 nan 0.000 0.508 253 V N -0.855 119.049 119.914 -0.018 0.000 3.556 253 V HA 0.071 4.191 4.120 0.001 0.000 0.287 253 V C 0.301 176.389 176.094 -0.010 0.000 1.422 253 V CA -0.073 62.223 62.300 -0.007 0.000 1.038 253 V CB 0.556 32.377 31.823 -0.003 0.000 0.850 253 V HN 0.296 nan 8.190 nan 0.000 0.437 254 S N -0.045 115.642 115.700 -0.022 0.000 2.680 254 S HA 0.373 4.844 4.470 0.001 0.000 0.284 254 S C -3.322 171.254 174.600 -0.040 0.000 1.055 254 S CA -0.710 57.478 58.200 -0.020 0.000 0.849 254 S CB 1.605 64.798 63.200 -0.011 0.000 1.068 254 S HN -0.042 nan 8.310 nan 0.000 0.453 255 P HA 0.129 nan 4.420 nan 0.000 0.263 255 P C -2.338 174.905 177.300 -0.095 0.000 1.162 255 P CA -0.188 62.887 63.100 -0.043 0.000 0.758 255 P CB -0.523 31.180 31.700 0.006 0.000 0.773 256 P HA 0.265 nan 4.420 nan 0.000 0.341 256 P C -0.119 177.032 177.300 -0.249 0.000 1.297 256 P CA -0.456 62.406 63.100 -0.397 0.000 0.761 256 P CB 0.434 31.630 31.700 -0.840 0.000 1.574 257 F N -4.039 115.917 119.950 0.010 0.000 3.093 257 F HA -0.206 4.321 4.527 0.000 0.000 0.287 257 F C 0.431 176.237 175.800 0.011 0.000 0.882 257 F CA 0.719 58.724 58.000 0.009 0.000 1.063 257 F CB -2.692 36.312 39.000 0.008 0.000 1.097 257 F HN 0.190 nan 8.300 nan 0.000 0.604 258 K N 0.922 121.391 120.400 0.114 0.000 2.183 258 K HA 0.356 4.676 4.320 0.001 0.000 0.274 258 K C 0.532 177.174 176.600 0.070 0.000 1.009 258 K CA -0.754 55.585 56.287 0.086 0.000 0.888 258 K CB 0.923 33.456 32.500 0.055 0.000 1.078 258 K HN 0.033 nan 8.250 nan 0.000 0.459 259 Q N 1.134 120.974 119.800 0.065 0.000 2.299 259 Q HA 0.468 4.808 4.340 0.001 0.000 0.246 259 Q C -0.736 175.294 176.000 0.050 0.000 0.935 259 Q CA -0.318 55.514 55.803 0.047 0.000 0.887 259 Q CB 1.796 30.556 28.738 0.037 0.000 1.223 259 Q HN 0.667 nan 8.270 nan 0.000 0.439 260 A N 2.300 125.148 122.820 0.046 0.000 2.437 260 A HA 0.554 4.875 4.320 0.001 0.000 0.293 260 A C -1.003 176.602 177.584 0.035 0.000 1.038 260 A CA -0.659 51.431 52.037 0.088 0.000 0.708 260 A CB 1.394 20.486 19.000 0.154 0.000 1.251 260 A HN 0.692 nan 8.150 nan 0.000 0.409 261 E N 1.004 121.227 120.200 0.037 0.000 2.248 261 E HA 0.735 5.086 4.350 0.001 0.000 0.267 261 E C -1.378 175.227 176.600 0.008 0.000 0.877 261 E CA -0.480 55.849 56.400 -0.118 0.000 0.759 261 E CB 2.361 32.011 29.700 -0.084 0.000 1.182 261 E HN 0.667 nan 8.360 nan 0.000 0.418 262 F N -1.249 118.692 119.950 -0.016 0.000 2.779 262 F HA 0.502 5.030 4.527 0.001 0.000 0.316 262 F C -1.067 174.727 175.800 -0.009 0.000 1.164 262 F CA -1.250 56.737 58.000 -0.021 0.000 0.924 262 F CB 0.901 39.883 39.000 -0.031 0.000 1.348 262 F HN 0.097 nan 8.300 nan 0.000 0.467 263 D N 1.265 121.833 120.400 0.279 0.000 2.229 263 D HA 0.663 5.304 4.640 0.001 0.000 0.249 263 D C -0.648 175.808 176.300 0.262 0.000 1.027 263 D CA 0.035 54.140 54.000 0.176 0.000 0.923 263 D CB 2.442 43.300 40.800 0.097 0.000 1.174 263 D HN 0.520 nan 8.370 nan 0.000 0.443 264 I N 1.798 122.479 120.570 0.185 0.000 2.571 264 I HA 0.168 4.339 4.170 0.001 0.000 0.289 264 I C -1.146 175.052 176.117 0.136 0.000 1.115 264 I CA -0.769 60.651 61.300 0.200 0.000 1.045 264 I CB 2.032 40.166 38.000 0.223 0.000 1.238 264 I HN -0.012 nan 8.210 nan 0.000 0.424 265 L N 6.250 127.555 121.223 0.137 0.000 2.313 265 L HA 0.401 4.741 4.340 0.001 0.000 0.283 265 L C 0.494 177.434 176.870 0.118 0.000 1.013 265 L CA -0.646 54.256 54.840 0.102 0.000 0.816 265 L CB 0.555 42.664 42.059 0.084 0.000 1.236 265 L HN 0.712 nan 8.230 nan 0.000 0.419 266 Y N 0.942 121.283 120.300 0.069 0.000 2.887 266 Y HA 0.289 4.839 4.550 0.001 0.000 0.350 266 Y C 1.523 177.465 175.900 0.071 0.000 1.294 266 Y CA 0.646 58.764 58.100 0.030 0.000 1.622 266 Y CB -0.729 37.725 38.460 -0.010 0.000 1.201 266 Y HN 1.001 nan 8.280 nan 0.000 0.546 267 G N 0.815 109.692 108.800 0.128 0.000 2.320 267 G HA2 -0.311 3.649 3.960 0.001 0.000 0.242 267 G HA3 -0.311 3.649 3.960 0.001 0.000 0.242 267 G C 0.854 175.949 174.900 0.326 0.000 1.033 267 G CA 0.878 46.130 45.100 0.253 0.000 0.620 267 G HN 0.824 nan 8.290 nan 0.000 0.517 268 Q N -0.231 119.709 119.800 0.233 0.000 2.200 268 Q HA 0.432 4.773 4.340 0.001 0.000 0.197 268 Q C 1.657 177.733 176.000 0.126 0.000 0.953 268 Q CA 1.094 56.981 55.803 0.140 0.000 0.851 268 Q CB 0.430 29.228 28.738 0.100 0.000 0.938 268 Q HN 1.715 nan 8.270 nan 0.000 0.488 269 G N 1.008 109.932 108.800 0.206 0.000 2.378 269 G HA2 -0.171 3.789 3.960 0.001 0.000 0.198 269 G HA3 -0.171 3.789 3.960 0.001 0.000 0.198 269 G C -0.870 174.180 174.900 0.250 0.000 1.223 269 G CA -0.793 44.436 45.100 0.216 0.000 1.088 269 G HN 0.151 nan 8.290 nan 0.000 0.530 270 I N 1.904 122.681 120.570 0.344 0.000 2.496 270 I HA 0.339 4.509 4.170 0.001 0.000 0.285 270 I C 1.284 177.399 176.117 -0.003 0.000 1.080 270 I CA 0.388 61.747 61.300 0.098 0.000 1.404 270 I CB 1.316 39.193 38.000 -0.204 0.000 1.403 270 I HN 0.685 nan 8.210 nan 0.000 0.539 271 S N 6.612 122.324 115.700 0.020 0.000 2.422 271 S HA 0.222 4.692 4.470 0.001 0.000 0.283 271 S C 0.935 175.495 174.600 -0.066 0.000 1.163 271 S CA -0.693 57.501 58.200 -0.010 0.000 1.054 271 S CB 1.101 64.312 63.200 0.018 0.000 0.967 271 S HN 0.732 nan 8.310 nan 0.000 0.499 272 R N 2.108 122.548 120.500 -0.100 0.000 2.093 272 R HA -0.059 4.282 4.340 0.001 0.000 0.224 272 R C 1.318 177.563 176.300 -0.092 0.000 1.101 272 R CA 1.343 57.368 56.100 -0.124 0.000 0.979 272 R CB -0.147 30.073 30.300 -0.134 0.000 0.877 272 R HN 0.710 nan 8.270 nan 0.000 0.441 273 E N -0.360 119.798 120.200 -0.070 0.000 2.012 273 E HA -0.115 4.236 4.350 0.001 0.000 0.197 273 E C 1.851 178.409 176.600 -0.070 0.000 1.007 273 E CA 1.607 57.970 56.400 -0.063 0.000 0.816 273 E CB -0.730 28.947 29.700 -0.040 0.000 0.762 273 E HN 0.507 nan 8.360 nan 0.000 0.451 274 G N -0.185 108.582 108.800 -0.055 0.000 2.499 274 G HA2 -0.292 3.669 3.960 0.001 0.000 0.221 274 G HA3 -0.292 3.669 3.960 0.001 0.000 0.221 274 G C 1.715 176.578 174.900 -0.063 0.000 1.109 274 G CA 1.206 46.268 45.100 -0.063 0.000 0.749 274 G HN 0.295 nan 8.290 nan 0.000 0.568 275 S N -0.744 114.924 115.700 -0.054 0.000 2.425 275 S HA 0.074 4.545 4.470 0.001 0.000 0.225 275 S C 2.240 176.794 174.600 -0.077 0.000 1.024 275 S CA 0.292 58.464 58.200 -0.046 0.000 0.951 275 S CB -0.092 63.072 63.200 -0.059 0.000 0.796 275 S HN 0.167 nan 8.310 nan 0.000 0.498 276 L N 1.586 122.752 121.223 -0.095 0.000 2.109 276 L HA 0.134 4.475 4.340 0.001 0.000 0.207 276 L C 2.014 178.814 176.870 -0.116 0.000 1.086 276 L CA 1.318 56.093 54.840 -0.108 0.000 0.760 276 L CB -0.607 41.387 42.059 -0.109 0.000 0.910 276 L HN 0.352 nan 8.230 nan 0.000 0.437 277 I N -0.540 119.948 120.570 -0.137 0.000 2.072 277 I HA -0.316 3.855 4.170 0.001 0.000 0.235 277 I C 1.923 177.945 176.117 -0.158 0.000 1.058 277 I CA 1.530 62.714 61.300 -0.193 0.000 1.320 277 I CB -0.477 37.319 38.000 -0.341 0.000 1.047 277 I HN 0.262 nan 8.210 nan 0.000 0.397 278 D N 0.285 120.598 120.400 -0.145 0.000 2.311 278 D HA -0.176 4.464 4.640 0.001 0.000 0.212 278 D C 2.037 178.315 176.300 -0.037 0.000 0.972 278 D CA 1.184 55.138 54.000 -0.076 0.000 0.887 278 D CB -0.011 40.757 40.800 -0.053 0.000 0.915 278 D HN 0.309 nan 8.370 nan 0.000 0.497 279 M N -0.498 119.060 119.600 -0.069 0.000 2.534 279 M HA 0.089 4.570 4.480 0.001 0.000 0.263 279 M C 2.094 178.318 176.300 -0.126 0.000 1.152 279 M CA 0.477 55.711 55.300 -0.110 0.000 1.145 279 M CB -0.078 32.436 32.600 -0.142 0.000 1.333 279 M HN -0.065 nan 8.290 nan 0.000 0.477 280 G N -0.292 108.465 108.800 -0.071 0.000 2.551 280 G HA2 0.037 3.997 3.960 0.001 0.000 0.216 280 G HA3 0.037 3.997 3.960 0.001 0.000 0.216 280 G C 1.440 176.383 174.900 0.071 0.000 1.137 280 G CA 0.913 46.001 45.100 -0.020 0.000 0.798 280 G HN 0.399 nan 8.290 nan 0.000 0.536 281 V N -1.468 118.494 119.914 0.079 0.000 2.446 281 V HA 0.137 4.258 4.120 0.001 0.000 0.244 281 V C 2.162 178.346 176.094 0.152 0.000 1.039 281 V CA 2.001 64.382 62.300 0.134 0.000 1.045 281 V CB -0.462 31.453 31.823 0.153 0.000 0.681 281 V HN 0.355 nan 8.190 nan 0.000 0.459 282 E N 0.069 120.367 120.200 0.162 0.000 2.267 282 E HA -0.256 4.095 4.350 0.001 0.000 0.197 282 E C 1.243 178.009 176.600 0.277 0.000 0.998 282 E CA 1.484 58.009 56.400 0.209 0.000 0.830 282 E CB -0.100 29.741 29.700 0.235 0.000 0.751 282 E HN 0.858 nan 8.360 nan 0.000 0.491 283 H N -1.620 117.477 119.070 0.044 0.000 2.488 283 H HA 0.286 4.842 4.556 0.001 0.000 0.294 283 H C 0.815 176.175 175.328 0.054 0.000 1.088 283 H CA 0.362 56.436 56.048 0.043 0.000 1.086 283 H CB 0.753 30.537 29.762 0.036 0.000 1.569 283 H HN 0.279 nan 8.280 nan 0.000 0.548 284 G N -0.282 108.612 108.800 0.156 0.000 2.186 284 G HA2 -0.453 3.508 3.960 0.001 0.000 0.266 284 G HA3 -0.453 3.508 3.960 0.001 0.000 0.266 284 G C 1.341 176.326 174.900 0.141 0.000 0.982 284 G CA 0.949 46.122 45.100 0.123 0.000 0.670 284 G HN 0.514 nan 8.290 nan 0.000 0.533 285 F N -0.009 120.041 119.950 0.167 0.000 2.206 285 F HA 0.612 5.140 4.527 0.001 0.000 0.298 285 F C 1.542 177.500 175.800 0.262 0.000 1.090 285 F CA 1.240 59.359 58.000 0.199 0.000 1.323 285 F CB 0.042 39.142 39.000 0.166 0.000 1.028 285 F HN 0.309 nan 8.300 nan 0.000 0.492 286 I N 0.144 120.842 120.570 0.213 0.000 2.562 286 I HA 0.644 4.815 4.170 0.001 0.000 0.301 286 I C 0.267 176.516 176.117 0.219 0.000 1.003 286 I CA -1.094 60.355 61.300 0.247 0.000 1.127 286 I CB 1.916 40.027 38.000 0.185 0.000 1.304 286 I HN 0.281 nan 8.210 nan 0.000 0.446 287 R N 3.796 124.431 120.500 0.225 0.000 2.388 287 R HA 0.747 5.088 4.340 0.001 0.000 0.314 287 R C -0.420 175.983 176.300 0.171 0.000 0.959 287 R CA -0.831 55.372 56.100 0.172 0.000 0.851 287 R CB 0.764 31.132 30.300 0.113 0.000 1.168 287 R HN 0.710 nan 8.270 nan 0.000 0.472 288 K N 0.347 120.842 120.400 0.157 0.000 2.218 288 K HA 0.765 5.085 4.320 0.001 0.000 0.276 288 K C 0.074 176.660 176.600 -0.024 0.000 1.022 288 K CA 0.023 56.310 56.287 -0.000 0.000 0.946 288 K CB 1.481 34.001 32.500 0.033 0.000 1.000 288 K HN 1.551 nan 8.250 nan 0.000 0.468 289 S N 0.494 116.152 115.700 -0.070 0.000 2.546 289 S HA 0.490 4.961 4.470 0.001 0.000 0.303 289 S C 0.549 175.175 174.600 0.042 0.000 1.067 289 S CA 0.694 58.891 58.200 -0.005 0.000 0.944 289 S CB 0.013 63.232 63.200 0.032 0.000 1.155 289 S HN 2.397 nan 8.310 nan 0.000 0.449 290 G N 2.824 111.629 108.800 0.008 0.000 2.179 290 G HA2 -0.232 3.729 3.960 0.001 0.000 0.257 290 G HA3 -0.232 3.729 3.960 0.001 0.000 0.257 290 G C 0.558 175.392 174.900 -0.110 0.000 1.010 290 G CA 0.611 45.739 45.100 0.046 0.000 0.736 290 G HN 1.924 nan 8.290 nan 0.000 0.513 291 S N -3.363 112.180 115.700 -0.262 0.000 3.171 291 S HA -0.203 4.267 4.470 0.001 0.000 0.279 291 S C 0.415 174.587 174.600 -0.712 0.000 1.294 291 S CA 1.484 59.378 58.200 -0.510 0.000 1.077 291 S CB -1.590 61.338 63.200 -0.454 0.000 1.298 291 S HN 0.974 nan 8.310 nan 0.000 0.666 292 W N 1.428 122.503 121.300 -0.376 0.000 2.291 292 W HA 0.602 5.263 4.660 0.001 0.000 0.312 292 W C -0.055 176.274 176.519 -0.316 0.000 1.061 292 W CA -0.705 56.470 57.345 -0.284 0.000 1.296 292 W CB 0.199 29.568 29.460 -0.151 0.000 1.223 292 W HN 0.132 nan 8.180 nan 0.000 0.421 293 F N 2.918 122.969 119.950 0.168 0.000 2.666 293 F HA 0.083 4.611 4.527 0.001 0.000 0.362 293 F C 1.446 177.331 175.800 0.142 0.000 1.190 293 F CA -0.723 57.349 58.000 0.121 0.000 1.328 293 F CB -1.147 37.893 39.000 0.066 0.000 1.682 293 F HN 0.066 nan 8.300 nan 0.000 0.623 294 T N -1.967 112.739 114.554 0.254 0.000 2.940 294 T HA -0.007 4.344 4.350 0.001 0.000 0.309 294 T C -0.703 174.145 174.700 0.247 0.000 1.056 294 T CA -0.243 61.967 62.100 0.183 0.000 1.137 294 T CB 0.835 69.751 68.868 0.079 0.000 0.976 294 T HN 0.264 nan 8.240 nan 0.000 0.547 295 Y N 3.543 123.890 120.300 0.077 0.000 2.356 295 Y HA 0.258 4.809 4.550 0.001 0.000 0.334 295 Y C 0.562 176.498 175.900 0.059 0.000 0.958 295 Y CA -1.841 56.311 58.100 0.087 0.000 1.196 295 Y CB 0.123 38.653 38.460 0.116 0.000 1.137 295 Y HN 1.043 nan 8.280 nan 0.000 0.485 296 E N 4.422 124.479 120.200 -0.240 0.000 1.757 296 E HA -0.241 4.110 4.350 0.001 0.000 0.182 296 E C 0.898 177.368 176.600 -0.217 0.000 1.337 296 E CA 0.965 57.191 56.400 -0.291 0.000 0.563 296 E CB -1.499 27.910 29.700 -0.484 0.000 1.024 296 E HN 1.248 nan 8.360 nan 0.000 0.278 297 G N 2.416 111.148 108.800 -0.114 0.000 2.659 297 G HA2 -0.372 3.589 3.960 0.001 0.000 0.212 297 G HA3 -0.372 3.589 3.960 0.001 0.000 0.212 297 G C 0.069 174.922 174.900 -0.078 0.000 1.226 297 G CA 0.212 45.256 45.100 -0.093 0.000 0.739 297 G HN 0.913 nan 8.290 nan 0.000 0.528 298 E N 2.035 122.200 120.200 -0.058 0.000 2.242 298 E HA 0.602 4.952 4.350 0.001 0.000 0.275 298 E C 0.331 176.923 176.600 -0.013 0.000 1.002 298 E CA -0.592 55.790 56.400 -0.029 0.000 0.841 298 E CB 0.822 30.542 29.700 0.034 0.000 1.109 298 E HN 0.775 nan 8.360 nan 0.000 0.394 299 Q N 1.632 121.379 119.800 -0.088 0.000 2.260 299 Q HA 0.229 4.570 4.340 0.001 0.000 0.238 299 Q C -0.385 175.467 176.000 -0.246 0.000 0.948 299 Q CA -0.672 55.076 55.803 -0.092 0.000 0.895 299 Q CB 1.120 29.737 28.738 -0.202 0.000 1.218 299 Q HN 0.563 nan 8.270 nan 0.000 0.470 300 L N 0.091 121.194 121.223 -0.200 0.000 2.519 300 L HA 0.522 4.863 4.340 0.001 0.000 0.194 300 L C 0.689 177.323 176.870 -0.392 0.000 1.072 300 L CA 1.254 55.699 54.840 -0.658 0.000 0.845 300 L CB 0.458 42.460 42.059 -0.096 0.000 1.138 300 L HN 0.945 nan 8.230 nan 0.000 0.487 301 G N -1.943 106.899 108.800 0.070 0.000 2.579 301 G HA2 0.364 4.324 3.960 0.001 0.000 0.292 301 G HA3 0.364 4.324 3.960 0.001 0.000 0.292 301 G C -0.666 174.140 174.900 -0.157 0.000 1.484 301 G CA -0.199 44.938 45.100 0.063 0.000 0.813 301 G HN -0.150 nan 8.290 nan 0.000 0.515 302 Q N 0.176 119.701 119.800 -0.459 0.000 1.969 302 Q HA 0.236 4.576 4.340 0.001 0.000 0.198 302 Q C 1.452 177.216 176.000 -0.393 0.000 0.978 302 Q CA 1.995 57.310 55.803 -0.812 0.000 0.830 302 Q CB -0.597 27.740 28.738 -0.668 0.000 0.896 302 Q HN 0.896 nan 8.270 nan 0.000 0.431 303 G N -0.086 108.618 108.800 -0.160 0.000 2.367 303 G HA2 0.219 4.179 3.960 0.001 0.000 0.314 303 G HA3 0.219 4.179 3.960 0.001 0.000 0.314 303 G C -0.116 174.872 174.900 0.148 0.000 1.130 303 G CA -0.305 44.788 45.100 -0.013 0.000 0.864 303 G HN 0.337 nan 8.290 nan 0.000 0.486 304 K N 0.660 121.241 120.400 0.302 0.000 2.189 304 K HA -0.232 4.089 4.320 0.001 0.000 0.207 304 K C 2.002 178.625 176.600 0.039 0.000 1.046 304 K CA 2.106 58.495 56.287 0.170 0.000 0.928 304 K CB 0.055 32.583 32.500 0.047 0.000 0.720 304 K HN 0.545 nan 8.250 nan 0.000 0.458 305 E N 1.069 121.297 120.200 0.047 0.000 2.031 305 E HA -0.171 4.179 4.350 0.001 0.000 0.193 305 E C 1.467 178.097 176.600 0.049 0.000 0.994 305 E CA 2.014 58.432 56.400 0.031 0.000 0.800 305 E CB -0.249 29.467 29.700 0.026 0.000 0.752 305 E HN 0.372 nan 8.360 nan 0.000 0.447 306 N N 0.024 118.758 118.700 0.057 0.000 2.272 306 N HA -0.126 4.614 4.740 0.001 0.000 0.185 306 N C 1.313 176.899 175.510 0.127 0.000 1.014 306 N CA 1.330 54.425 53.050 0.076 0.000 0.870 306 N CB -0.343 38.169 38.487 0.042 0.000 0.975 306 N HN 0.319 nan 8.380 nan 0.000 0.433 307 A N 0.876 123.771 122.820 0.124 0.000 1.898 307 A HA 0.032 4.353 4.320 0.001 0.000 0.214 307 A C 2.491 180.147 177.584 0.120 0.000 1.183 307 A CA 1.749 53.878 52.037 0.153 0.000 0.622 307 A CB -0.934 18.143 19.000 0.130 0.000 0.824 307 A HN 0.316 nan 8.150 nan 0.000 0.444 308 R N -0.709 119.816 120.500 0.043 0.000 2.096 308 R HA -0.193 4.147 4.340 0.001 0.000 0.240 308 R C 2.530 178.864 176.300 0.057 0.000 1.139 308 R CA 3.223 59.335 56.100 0.019 0.000 0.952 308 R CB -1.885 28.416 30.300 0.002 0.000 0.854 308 R HN 0.782 nan 8.270 nan 0.000 0.436 309 K N -0.106 120.342 120.400 0.081 0.000 2.063 309 K HA -0.032 4.289 4.320 0.001 0.000 0.208 309 K C 2.058 178.733 176.600 0.124 0.000 1.048 309 K CA 1.607 57.946 56.287 0.086 0.000 0.928 309 K CB -1.008 31.546 32.500 0.089 0.000 0.713 309 K HN 0.568 nan 8.250 nan 0.000 0.442 310 F N 1.358 121.326 119.950 0.031 0.000 2.025 310 F HA -0.171 4.357 4.527 0.001 0.000 0.297 310 F C 1.978 177.791 175.800 0.021 0.000 1.132 310 F CA 1.991 60.017 58.000 0.043 0.000 1.191 310 F CB -0.554 38.490 39.000 0.073 0.000 0.963 310 F HN 0.072 nan 8.300 nan 0.000 0.481 311 L N 0.049 121.285 121.223 0.022 0.000 2.127 311 L HA -0.238 4.103 4.340 0.001 0.000 0.211 311 L C 2.436 179.230 176.870 -0.127 0.000 1.089 311 L CA 1.030 55.803 54.840 -0.111 0.000 0.757 311 L CB -1.372 40.672 42.059 -0.025 0.000 0.899 311 L HN 0.302 nan 8.230 nan 0.000 0.434 312 L N -0.368 120.814 121.223 -0.067 0.000 2.131 312 L HA -0.194 4.146 4.340 0.001 0.000 0.210 312 L C 2.262 179.080 176.870 -0.086 0.000 1.092 312 L CA 1.914 56.720 54.840 -0.056 0.000 0.759 312 L CB -0.393 41.657 42.059 -0.016 0.000 0.903 312 L HN 0.477 nan 8.230 nan 0.000 0.435 313 E N -0.421 119.700 120.200 -0.131 0.000 2.127 313 E HA -0.056 4.294 4.350 0.001 0.000 0.191 313 E C 0.232 176.698 176.600 -0.223 0.000 0.964 313 E CA 0.238 56.550 56.400 -0.146 0.000 0.832 313 E CB 0.153 29.780 29.700 -0.122 0.000 0.790 313 E HN 0.440 nan 8.360 nan 0.000 0.465 314 N N 1.151 119.612 118.700 -0.399 0.000 3.298 314 N HA -0.002 4.739 4.740 0.001 0.000 0.292 314 N C 0.437 175.796 175.510 -0.251 0.000 1.271 314 N CA 0.102 52.904 53.050 -0.413 0.000 1.184 314 N CB 0.750 38.741 38.487 -0.827 0.000 1.452 314 N HN -0.040 nan 8.380 nan 0.000 0.534 315 T N 0.212 114.670 114.554 -0.160 0.000 2.759 315 T HA -0.229 4.121 4.350 0.001 0.000 0.269 315 T C 1.508 176.154 174.700 -0.089 0.000 1.042 315 T CA 1.953 63.988 62.100 -0.109 0.000 1.140 315 T CB -0.138 68.683 68.868 -0.079 0.000 0.864 315 T HN 0.547 nan 8.240 nan 0.000 0.455 316 D N 0.569 120.921 120.400 -0.080 0.000 2.104 316 D HA -0.102 4.538 4.640 0.001 0.000 0.194 316 D C 2.164 178.443 176.300 -0.036 0.000 0.994 316 D CA 1.356 55.328 54.000 -0.047 0.000 0.830 316 D CB -1.023 39.758 40.800 -0.031 0.000 0.959 316 D HN 0.436 nan 8.370 nan 0.000 0.452 317 V N 0.919 120.806 119.914 -0.044 0.000 2.667 317 V HA -0.042 4.079 4.120 0.001 0.000 0.252 317 V C 2.576 178.618 176.094 -0.086 0.000 1.065 317 V CA 1.706 64.001 62.300 -0.009 0.000 1.083 317 V CB -0.439 31.423 31.823 0.064 0.000 0.692 317 V HN 0.370 nan 8.190 nan 0.000 0.468 318 A N -0.238 122.521 122.820 -0.102 0.000 1.929 318 A HA -0.166 4.155 4.320 0.001 0.000 0.216 318 A C 2.080 179.602 177.584 -0.104 0.000 1.176 318 A CA 1.676 53.645 52.037 -0.114 0.000 0.628 318 A CB -0.684 18.256 19.000 -0.101 0.000 0.816 318 A HN 0.606 nan 8.150 nan 0.000 0.444 319 N N -0.435 118.219 118.700 -0.077 0.000 2.309 319 N HA -0.150 4.591 4.740 0.001 0.000 0.182 319 N C 1.705 177.185 175.510 -0.050 0.000 1.018 319 N CA 1.328 54.342 53.050 -0.060 0.000 0.876 319 N CB -0.106 38.354 38.487 -0.045 0.000 0.972 319 N HN 0.755 nan 8.380 nan 0.000 0.434 320 E N 0.476 120.650 120.200 -0.044 0.000 2.208 320 E HA -0.030 4.321 4.350 0.001 0.000 0.193 320 E C 1.964 178.538 176.600 -0.044 0.000 0.988 320 E CA 0.378 56.773 56.400 -0.009 0.000 0.828 320 E CB 0.179 29.913 29.700 0.058 0.000 0.763 320 E HN 0.309 nan 8.360 nan 0.000 0.478 321 I N 0.669 121.152 120.570 -0.146 0.000 2.277 321 I HA -0.186 3.985 4.170 0.001 0.000 0.243 321 I C 2.552 178.609 176.117 -0.100 0.000 1.094 321 I CA 0.914 62.105 61.300 -0.182 0.000 1.393 321 I CB -0.199 37.629 38.000 -0.287 0.000 1.078 321 I HN 0.195 nan 8.210 nan 0.000 0.417 322 E N 1.476 121.619 120.200 -0.096 0.000 2.130 322 E HA -0.315 4.036 4.350 0.001 0.000 0.196 322 E C 2.201 178.768 176.600 -0.054 0.000 0.998 322 E CA 1.508 57.861 56.400 -0.080 0.000 0.806 322 E CB 0.036 29.689 29.700 -0.079 0.000 0.738 322 E HN 0.283 nan 8.360 nan 0.000 0.459 323 K N 0.955 121.332 120.400 -0.038 0.000 1.965 323 K HA -0.216 4.105 4.320 0.001 0.000 0.214 323 K C 2.090 178.690 176.600 -0.000 0.000 1.046 323 K CA 1.691 57.969 56.287 -0.015 0.000 0.944 323 K CB -0.159 32.340 32.500 -0.002 0.000 0.726 323 K HN -0.035 nan 8.250 nan 0.000 0.441 324 K N 0.235 120.645 120.400 0.018 0.000 2.107 324 K HA -0.239 4.081 4.320 0.001 0.000 0.211 324 K C 2.448 179.067 176.600 0.033 0.000 1.049 324 K CA 2.290 58.603 56.287 0.042 0.000 0.927 324 K CB -0.786 31.763 32.500 0.081 0.000 0.714 324 K HN 0.370 nan 8.250 nan 0.000 0.452 325 I N 1.220 121.793 120.570 0.004 0.000 2.179 325 I HA -0.211 3.960 4.170 0.001 0.000 0.242 325 I C 2.038 178.149 176.117 -0.010 0.000 1.088 325 I CA 1.787 63.077 61.300 -0.017 0.000 1.357 325 I CB -0.867 37.079 38.000 -0.089 0.000 1.051 325 I HN 0.164 nan 8.210 nan 0.000 0.409 326 K N -0.294 120.094 120.400 -0.020 0.000 2.504 326 K HA -0.098 4.222 4.320 0.001 0.000 0.195 326 K C 1.917 178.521 176.600 0.005 0.000 1.036 326 K CA 1.279 57.558 56.287 -0.013 0.000 0.984 326 K CB 0.053 32.537 32.500 -0.026 0.000 0.788 326 K HN 0.848 nan 8.250 nan 0.000 0.488 327 E N 0.837 121.046 120.200 0.015 0.000 2.415 327 E HA -0.085 4.265 4.350 0.001 0.000 0.197 327 E C 1.690 178.311 176.600 0.034 0.000 1.007 327 E CA 0.365 56.778 56.400 0.022 0.000 0.890 327 E CB 0.378 30.092 29.700 0.023 0.000 0.891 327 E HN -0.055 nan 8.360 nan 0.000 0.496 328 K N 0.076 120.505 120.400 0.048 0.000 2.243 328 K HA 0.070 4.391 4.320 0.001 0.000 0.201 328 K C 1.437 178.078 176.600 0.069 0.000 1.051 328 K CA 0.877 57.204 56.287 0.067 0.000 0.970 328 K CB 0.266 32.828 32.500 0.104 0.000 0.755 328 K HN 0.176 nan 8.250 nan 0.000 0.465 329 L N -2.408 118.852 121.223 0.063 0.000 2.675 329 L HA 0.450 4.791 4.340 0.001 0.000 0.178 329 L C 1.043 177.934 176.870 0.036 0.000 1.135 329 L CA 0.034 54.910 54.840 0.060 0.000 0.855 329 L CB 0.308 42.416 42.059 0.082 0.000 1.235 329 L HN 0.169 nan 8.230 nan 0.000 0.499 330 G N 0.000 108.815 108.800 0.024 0.000 5.446 330 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 330 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 330 G CA 0.000 45.108 45.100 0.014 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925