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 1b4v_1_A DATA FIRST_RESID 9 DATA SEQUENCE GYVPAVVIGT GYGAAVSALR LGEAGVQTLM LEMGQLWNQP GPDGNIFCGM DATA SEQUENCE LNPDKRSSWF KNRTEAPLGS FLWLDVVNRN IDPYAGVLDR VNYDQMSVYV DATA SEQUENCE GRGVGGGSLV NGGMAVEPKR SYFEEILPRV DSSEMYDRYF PRANSMLRVN DATA SEQUENCE HIDTKWFEDT EWYKFARVSR EQAGKAGLGT VFVPNVYDFG YMQREAAGEV DATA SEQUENCE PKSALATEVI YGNNHGKQSL DKTYLAAALG TGKVTIQTLH QVKTIRQTKD DATA SEQUENCE GGYALTVEQK DTDGKLLATK EISCRYLFLG AGSLGSTELL VRARDTGTLP DATA SEQUENCE NLNSEVGAGW GPNGNIMTAR ANHMWNPTGA HQSSIPALGI DAWDNSDSSV DATA SEQUENCE FAEIAPMPAG LETWVSLYLA ITKNPQRGTF VYDAATDRAK LNWTRDQNAP DATA SEQUENCE AVNAAKALFD RINKANGTIY RYDLFGTQLK AFADDFCYHP LGGCVLGKAT DATA SEQUENCE DDYGRVAGYK NLYVTDGSLI PGSVGVNPFV TITALAERNV ERIIKQDV 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.573 3.960 -0.645 0.000 0.244 9 G C 0.000 174.971 174.900 0.119 0.000 0.946 9 G CA 0.000 45.148 45.100 0.081 0.000 0.502 10 Y N 1.285 121.593 120.300 0.013 0.000 2.377 10 Y HA 0.754 4.917 4.550 -0.645 0.000 0.339 10 Y C -0.899 175.014 175.900 0.022 0.000 1.011 10 Y CA -1.065 57.044 58.100 0.015 0.000 1.093 10 Y CB 2.172 40.636 38.460 0.006 0.000 1.201 10 Y HN 0.165 nan 8.280 nan 0.000 0.455 11 V N 8.488 127.895 119.914 -0.846 0.000 2.686 11 V HA 0.278 4.011 4.120 -0.645 0.000 0.306 11 V C -2.078 173.504 176.094 -0.853 0.000 1.065 11 V CA -1.817 60.093 62.300 -0.650 0.000 0.894 11 V CB 1.930 33.599 31.823 -0.257 0.000 1.004 11 V HN 0.667 nan 8.190 nan 0.000 0.424 12 P HA -0.128 nan 4.420 nan 0.000 0.215 12 P C 0.162 177.501 177.300 0.065 0.000 1.163 12 P CA 1.921 64.926 63.100 -0.158 0.000 0.894 12 P CB 0.301 32.047 31.700 0.076 0.000 0.791 13 A N -1.448 121.437 122.820 0.109 0.000 2.386 13 A HA 0.581 4.514 4.320 -0.645 0.000 0.311 13 A C -1.156 176.503 177.584 0.125 0.000 1.068 13 A CA -0.455 51.734 52.037 0.253 0.000 0.743 13 A CB 1.531 20.715 19.000 0.307 0.000 1.258 13 A HN -0.124 nan 8.150 nan 0.000 0.429 14 V N 2.236 122.264 119.914 0.190 0.000 2.588 14 V HA 0.517 4.250 4.120 -0.645 0.000 0.304 14 V C -0.640 175.560 176.094 0.176 0.000 1.042 14 V CA -0.503 61.864 62.300 0.112 0.000 0.877 14 V CB 1.844 33.708 31.823 0.068 0.000 0.996 14 V HN 0.691 nan 8.190 nan 0.000 0.425 15 V N 5.993 125.959 119.914 0.087 0.000 2.409 15 V HA 0.495 4.228 4.120 -0.645 0.000 0.291 15 V C -0.133 175.988 176.094 0.045 0.000 1.020 15 V CA -0.460 61.891 62.300 0.086 0.000 0.848 15 V CB 1.776 33.589 31.823 -0.018 0.000 0.990 15 V HN 0.670 nan 8.190 nan 0.000 0.430 16 I N 4.900 125.502 120.570 0.054 0.000 2.325 16 I HA 0.666 4.449 4.170 -0.645 0.000 0.291 16 I C 0.929 177.052 176.117 0.011 0.000 1.019 16 I CA 0.315 61.630 61.300 0.024 0.000 1.302 16 I CB 0.834 38.843 38.000 0.014 0.000 1.401 16 I HN 0.901 nan 8.210 nan 0.000 0.485 17 G N 4.285 113.085 108.800 -0.000 0.000 2.707 17 G HA2 -0.140 3.433 3.960 -0.645 0.000 0.686 17 G HA3 -0.140 3.433 3.960 -0.645 0.000 0.686 17 G C -0.034 174.849 174.900 -0.028 0.000 1.315 17 G CA -0.243 44.849 45.100 -0.014 0.000 0.832 17 G HN 0.829 nan 8.290 nan 0.000 0.573 18 T N -1.608 112.921 114.554 -0.043 0.000 3.516 18 T HA 0.650 4.613 4.350 -0.645 0.000 0.300 18 T C 1.155 175.784 174.700 -0.119 0.000 0.995 18 T CA 0.964 63.022 62.100 -0.069 0.000 0.982 18 T CB 0.434 69.273 68.868 -0.049 0.000 1.199 18 T HN 1.905 nan 8.240 nan 0.000 0.481 19 G N 0.471 109.205 108.800 -0.110 0.000 2.504 19 G HA2 0.435 4.008 3.960 -0.645 0.000 0.257 19 G HA3 0.435 4.008 3.960 -0.645 0.000 0.257 19 G C 0.301 175.055 174.900 -0.243 0.000 1.451 19 G CA -0.736 44.264 45.100 -0.167 0.000 1.059 19 G HN 0.238 nan 8.290 nan 0.000 0.550 20 Y N 0.527 120.763 120.300 -0.106 0.000 2.097 20 Y HA -0.086 4.076 4.550 -0.646 0.000 0.282 20 Y C 3.069 178.854 175.900 -0.192 0.000 1.152 20 Y CA 1.819 59.823 58.100 -0.161 0.000 1.136 20 Y CB -0.666 37.736 38.460 -0.097 0.000 0.975 20 Y HN 0.452 nan 8.280 nan 0.000 0.498 21 G N -0.535 108.291 108.800 0.042 0.000 2.440 21 G HA2 -0.251 3.322 3.960 -0.645 0.000 0.218 21 G HA3 -0.251 3.322 3.960 -0.645 0.000 0.218 21 G C 1.887 176.742 174.900 -0.075 0.000 1.154 21 G CA 1.101 46.189 45.100 -0.020 0.000 0.767 21 G HN 0.493 nan 8.290 nan 0.000 0.552 22 A N 1.165 123.945 122.820 -0.068 0.000 1.877 22 A HA 0.285 4.218 4.320 -0.645 0.000 0.216 22 A C 2.837 180.331 177.584 -0.150 0.000 1.186 22 A CA 2.285 54.270 52.037 -0.088 0.000 0.620 22 A CB -0.850 18.114 19.000 -0.061 0.000 0.822 22 A HN 0.798 nan 8.150 nan 0.000 0.443 23 A N -0.521 122.186 122.820 -0.188 0.000 1.877 23 A HA -0.019 3.914 4.320 -0.645 0.000 0.216 23 A C 2.244 179.676 177.584 -0.252 0.000 1.186 23 A CA 1.875 53.792 52.037 -0.199 0.000 0.620 23 A CB -1.001 17.861 19.000 -0.229 0.000 0.822 23 A HN 0.401 nan 8.150 nan 0.000 0.443 24 V N 0.931 120.581 119.914 -0.440 0.000 2.295 24 V HA -0.263 3.470 4.120 -0.645 0.000 0.246 24 V C 3.062 179.029 176.094 -0.212 0.000 1.049 24 V CA 2.469 64.507 62.300 -0.436 0.000 1.024 24 V CB -1.063 30.499 31.823 -0.435 0.000 0.648 24 V HN 0.841 nan 8.190 nan 0.000 0.447 25 S N 1.316 116.874 115.700 -0.236 0.000 2.356 25 S HA -0.199 3.884 4.470 -0.645 0.000 0.223 25 S C 2.127 176.511 174.600 -0.360 0.000 1.032 25 S CA 1.594 59.599 58.200 -0.326 0.000 1.005 25 S CB -0.670 62.297 63.200 -0.389 0.000 0.867 25 S HN 0.585 nan 8.310 nan 0.000 0.449 26 A N 1.793 124.451 122.820 -0.271 0.000 1.933 26 A HA 0.078 4.011 4.320 -0.645 0.000 0.218 26 A C 2.268 179.769 177.584 -0.139 0.000 1.175 26 A CA 1.607 53.516 52.037 -0.212 0.000 0.628 26 A CB -0.941 17.973 19.000 -0.144 0.000 0.814 26 A HN 0.583 nan 8.150 nan 0.000 0.444 27 L N -0.282 120.896 121.223 -0.076 0.000 1.994 27 L HA -0.146 3.807 4.340 -0.645 0.000 0.208 27 L C 2.369 179.213 176.870 -0.043 0.000 1.071 27 L CA 1.988 56.821 54.840 -0.012 0.000 0.745 27 L CB -0.580 41.548 42.059 0.115 0.000 0.892 27 L HN 0.239 nan 8.230 nan 0.000 0.431 28 R N -0.213 120.249 120.500 -0.063 0.000 2.096 28 R HA -0.066 3.887 4.340 -0.645 0.000 0.235 28 R C 2.338 178.568 176.300 -0.117 0.000 1.127 28 R CA 1.517 57.572 56.100 -0.075 0.000 0.968 28 R CB -1.215 29.038 30.300 -0.079 0.000 0.861 28 R HN 0.433 nan 8.270 nan 0.000 0.440 29 L N -0.248 120.864 121.223 -0.185 0.000 2.046 29 L HA -0.086 3.866 4.340 -0.645 0.000 0.208 29 L C 2.512 179.313 176.870 -0.115 0.000 1.077 29 L CA 1.607 56.330 54.840 -0.195 0.000 0.747 29 L CB -0.891 40.990 42.059 -0.296 0.000 0.896 29 L HN 0.295 nan 8.230 nan 0.000 0.432 30 G N -0.623 108.118 108.800 -0.098 0.000 2.418 30 G HA2 -0.229 3.344 3.960 -0.645 0.000 0.217 30 G HA3 -0.229 3.344 3.960 -0.645 0.000 0.217 30 G C 1.412 176.284 174.900 -0.047 0.000 1.158 30 G CA 0.507 45.569 45.100 -0.063 0.000 0.771 30 G HN 0.410 nan 8.290 nan 0.000 0.545 31 E N 0.418 120.590 120.200 -0.047 0.000 2.204 31 E HA 0.041 4.004 4.350 -0.645 0.000 0.194 31 E C 2.565 179.145 176.600 -0.033 0.000 0.989 31 E CA 0.571 56.951 56.400 -0.034 0.000 0.824 31 E CB -0.063 29.620 29.700 -0.028 0.000 0.756 31 E HN 0.431 nan 8.360 nan 0.000 0.477 32 A N 0.221 123.014 122.820 -0.045 0.000 2.238 32 A HA 0.271 4.204 4.320 -0.645 0.000 0.208 32 A C 1.637 179.205 177.584 -0.027 0.000 1.177 32 A CA 0.714 52.727 52.037 -0.041 0.000 0.804 32 A CB -0.228 18.735 19.000 -0.063 0.000 0.823 32 A HN 0.308 nan 8.150 nan 0.000 0.482 33 G N -1.513 107.273 108.800 -0.023 0.000 2.143 33 G HA2 -0.196 3.377 3.960 -0.645 0.000 0.249 33 G HA3 -0.196 3.377 3.960 -0.645 0.000 0.249 33 G C 0.088 174.990 174.900 0.004 0.000 0.981 33 G CA 0.133 45.229 45.100 -0.007 0.000 0.665 33 G HN 0.818 nan 8.290 nan 0.000 0.528 34 V N 1.173 121.082 119.914 -0.009 0.000 2.385 34 V HA 0.450 4.183 4.120 -0.645 0.000 0.269 34 V C 0.805 176.902 176.094 0.005 0.000 1.043 34 V CA -0.498 61.812 62.300 0.017 0.000 0.906 34 V CB 1.529 33.352 31.823 -0.000 0.000 0.995 34 V HN 0.445 nan 8.190 nan 0.000 0.467 35 Q N 3.990 123.802 119.800 0.020 0.000 2.244 35 Q HA 0.162 4.114 4.340 -0.645 0.000 0.278 35 Q C -0.092 175.899 176.000 -0.016 0.000 1.093 35 Q CA 0.816 56.616 55.803 -0.005 0.000 0.916 35 Q CB 0.413 29.148 28.738 -0.004 0.000 1.159 35 Q HN 0.864 nan 8.270 nan 0.000 0.384 36 T N 4.757 119.290 114.554 -0.036 0.000 2.841 36 T HA 0.552 4.515 4.350 -0.645 0.000 0.283 36 T C -1.380 173.289 174.700 -0.053 0.000 1.000 36 T CA -0.664 61.410 62.100 -0.043 0.000 0.977 36 T CB 0.932 69.754 68.868 -0.077 0.000 0.979 36 T HN 0.543 nan 8.240 nan 0.000 0.446 37 L N 3.950 125.144 121.223 -0.048 0.000 2.325 37 L HA 0.664 4.617 4.340 -0.645 0.000 0.281 37 L C -0.872 175.970 176.870 -0.047 0.000 1.004 37 L CA -0.531 54.275 54.840 -0.057 0.000 0.823 37 L CB 1.028 43.048 42.059 -0.066 0.000 1.236 37 L HN 0.662 nan 8.230 nan 0.000 0.415 38 M N 6.360 125.926 119.600 -0.057 0.000 2.238 38 M HA 0.439 4.532 4.480 -0.645 0.000 0.350 38 M C -1.077 175.192 176.300 -0.052 0.000 1.138 38 M CA -0.366 54.906 55.300 -0.047 0.000 1.040 38 M CB 1.467 34.036 32.600 -0.052 0.000 1.639 38 M HN 0.462 nan 8.290 nan 0.000 0.451 39 L N 2.771 123.978 121.223 -0.026 0.000 2.298 39 L HA 0.460 4.412 4.340 -0.645 0.000 0.284 39 L C -0.406 176.477 176.870 0.020 0.000 1.013 39 L CA -0.540 54.294 54.840 -0.010 0.000 0.824 39 L CB 1.338 43.410 42.059 0.021 0.000 1.221 39 L HN 0.582 nan 8.230 nan 0.000 0.418 40 E N 3.500 123.721 120.200 0.036 0.000 2.176 40 E HA 0.289 4.252 4.350 -0.645 0.000 0.267 40 E C 0.479 177.136 176.600 0.096 0.000 0.893 40 E CA -0.671 55.757 56.400 0.046 0.000 0.761 40 E CB 1.640 31.360 29.700 0.033 0.000 1.133 40 E HN 0.597 nan 8.360 nan 0.000 0.409 41 M N 2.099 121.745 119.600 0.077 0.000 2.319 41 M HA 0.273 4.365 4.480 -0.645 0.000 0.265 41 M C 0.951 177.392 176.300 0.235 0.000 1.068 41 M CA 0.982 56.364 55.300 0.138 0.000 1.118 41 M CB -0.013 32.641 32.600 0.090 0.000 1.395 41 M HN 0.337 nan 8.290 nan 0.000 0.435 42 G N 0.877 109.760 108.800 0.138 0.000 2.525 42 G HA2 0.436 4.009 3.960 -0.645 0.000 0.287 42 G HA3 0.436 4.009 3.960 -0.645 0.000 0.287 42 G C -0.854 174.150 174.900 0.173 0.000 1.350 42 G CA -0.769 44.486 45.100 0.259 0.000 1.039 42 G HN 0.475 nan 8.290 nan 0.000 0.513 43 Q N -1.351 118.504 119.800 0.092 0.000 2.193 43 Q HA 0.438 4.391 4.340 -0.645 0.000 0.246 43 Q C -0.888 175.005 176.000 -0.178 0.000 0.959 43 Q CA -0.867 54.816 55.803 -0.199 0.000 0.904 43 Q CB 2.176 30.511 28.738 -0.672 0.000 1.238 43 Q HN 0.323 nan 8.270 nan 0.000 0.469 44 L N 1.312 122.421 121.223 -0.190 0.000 2.295 44 L HA 0.218 4.171 4.340 -0.645 0.000 0.288 44 L C -1.432 175.342 176.870 -0.161 0.000 1.079 44 L CA 0.089 54.884 54.840 -0.074 0.000 0.830 44 L CB 0.056 42.083 42.059 -0.054 0.000 1.200 44 L HN 0.497 nan 8.230 nan 0.000 0.438 45 W N 6.367 127.676 121.300 0.016 0.000 2.081 45 W HA 0.281 4.556 4.660 -0.642 0.000 0.433 45 W C 0.855 177.282 176.519 -0.153 0.000 0.876 45 W CA -0.131 57.178 57.345 -0.060 0.000 1.631 45 W CB -0.056 29.430 29.460 0.042 0.000 1.757 45 W HN 0.798 nan 8.180 nan 0.000 0.298 46 N N -0.269 118.404 118.700 -0.044 0.000 2.142 46 N HA 0.010 4.363 4.740 -0.645 0.000 0.233 46 N C -0.307 175.155 175.510 -0.081 0.000 1.335 46 N CA -0.470 52.545 53.050 -0.060 0.000 0.837 46 N CB 0.367 38.833 38.487 -0.036 0.000 1.238 46 N HN 0.036 nan 8.380 nan 0.000 0.501 47 Q N 2.430 122.170 119.800 -0.101 0.000 2.325 47 Q HA 0.385 4.338 4.340 -0.645 0.000 0.262 47 Q C -2.532 173.427 176.000 -0.068 0.000 0.968 47 Q CA -1.755 53.999 55.803 -0.083 0.000 0.877 47 Q CB 1.954 30.635 28.738 -0.094 0.000 1.253 47 Q HN 0.282 nan 8.270 nan 0.000 0.448 48 P HA 0.034 nan 4.420 nan 0.000 0.267 48 P C 0.153 177.437 177.300 -0.026 0.000 1.205 48 P CA 0.172 63.248 63.100 -0.040 0.000 0.765 48 P CB 0.885 32.569 31.700 -0.026 0.000 0.828 49 G N 3.563 112.355 108.800 -0.013 0.000 2.494 49 G HA2 0.251 3.824 3.960 -0.645 0.000 0.270 49 G HA3 0.251 3.824 3.960 -0.645 0.000 0.270 49 G C -1.549 173.342 174.900 -0.015 0.000 1.423 49 G CA -0.971 44.123 45.100 -0.010 0.000 1.055 49 G HN 0.245 nan 8.290 nan 0.000 0.536 50 P HA -0.010 nan 4.420 nan 0.000 0.220 50 P C 0.728 178.024 177.300 -0.005 0.000 1.148 50 P CA 1.434 64.521 63.100 -0.021 0.000 0.803 50 P CB 0.145 31.824 31.700 -0.034 0.000 0.782 51 D N -2.649 117.754 120.400 0.005 0.000 2.340 51 D HA 0.160 4.413 4.640 -0.645 0.000 0.217 51 D C 1.410 177.724 176.300 0.024 0.000 1.081 51 D CA 0.340 54.351 54.000 0.018 0.000 0.842 51 D CB -0.764 40.054 40.800 0.031 0.000 0.934 51 D HN 0.174 nan 8.370 nan 0.000 0.511 52 G N -0.148 108.661 108.800 0.014 0.000 2.205 52 G HA2 -0.277 3.296 3.960 -0.645 0.000 0.261 52 G HA3 -0.277 3.296 3.960 -0.645 0.000 0.261 52 G C 0.046 174.955 174.900 0.015 0.000 0.980 52 G CA -0.029 45.080 45.100 0.015 0.000 0.632 52 G HN 0.418 nan 8.290 nan 0.000 0.533 53 N N -0.479 118.231 118.700 0.016 0.000 2.443 53 N HA 0.631 4.984 4.740 -0.645 0.000 0.293 53 N C 1.606 177.094 175.510 -0.037 0.000 1.159 53 N CA -0.495 52.556 53.050 0.000 0.000 0.904 53 N CB 1.401 39.912 38.487 0.041 0.000 1.214 53 N HN 0.029 nan 8.380 nan 0.000 0.513 54 I N 0.028 120.517 120.570 -0.134 0.000 2.233 54 I HA -0.071 3.712 4.170 -0.645 0.000 0.243 54 I C 0.083 176.047 176.117 -0.255 0.000 1.093 54 I CA 1.283 62.419 61.300 -0.273 0.000 1.380 54 I CB 0.029 37.682 38.000 -0.578 0.000 1.067 54 I HN 0.284 nan 8.210 nan 0.000 0.413 55 F N 0.402 120.400 119.950 0.080 0.000 2.470 55 F HA 0.342 4.482 4.527 -0.645 0.000 0.329 55 F C 0.496 176.325 175.800 0.048 0.000 1.072 55 F CA -1.853 56.164 58.000 0.028 0.000 0.989 55 F CB 0.625 39.591 39.000 -0.058 0.000 1.193 55 F HN 0.048 nan 8.300 nan 0.000 0.481 56 C N 0.269 119.727 119.300 0.264 0.000 2.405 56 C HA 0.887 4.960 4.460 -0.645 0.000 0.365 56 C C 0.707 175.849 174.990 0.254 0.000 1.233 56 C CA -0.723 58.404 59.018 0.182 0.000 2.230 56 C CB 0.246 28.036 27.740 0.083 0.000 2.443 56 C HN 1.032 nan 8.230 nan 0.000 0.556 57 G N 1.767 110.690 108.800 0.206 0.000 2.588 57 G HA2 0.436 4.009 3.960 -0.645 0.000 0.281 57 G HA3 0.436 4.009 3.960 -0.645 0.000 0.281 57 G C 0.470 175.539 174.900 0.282 0.000 1.236 57 G CA -0.943 44.276 45.100 0.199 0.000 0.969 57 G HN 0.865 nan 8.290 nan 0.000 0.504 58 M N -0.253 119.445 119.600 0.165 0.000 2.394 58 M HA 0.090 4.183 4.480 -0.645 0.000 0.264 58 M C 1.631 178.031 176.300 0.167 0.000 1.073 58 M CA 0.589 55.986 55.300 0.161 0.000 1.111 58 M CB -0.083 32.489 32.600 -0.047 0.000 1.401 58 M HN 0.200 nan 8.290 nan 0.000 0.448 59 L N 0.187 121.481 121.223 0.118 0.000 2.567 59 L HA 0.071 4.024 4.340 -0.645 0.000 0.225 59 L C 0.498 177.419 176.870 0.086 0.000 1.119 59 L CA 1.082 55.975 54.840 0.089 0.000 0.871 59 L CB -0.825 41.273 42.059 0.064 0.000 1.036 59 L HN 0.496 nan 8.230 nan 0.000 0.459 60 N N -0.596 118.167 118.700 0.104 0.000 2.646 60 N HA 0.204 4.557 4.740 -0.645 0.000 0.303 60 N C -2.709 172.838 175.510 0.062 0.000 1.921 60 N CA -1.009 52.085 53.050 0.072 0.000 0.872 60 N CB 0.739 39.263 38.487 0.062 0.000 1.327 60 N HN -0.066 nan 8.380 nan 0.000 0.492 61 P HA 0.135 nan 4.420 nan 0.000 0.271 61 P C -0.925 176.327 177.300 -0.080 0.000 1.216 61 P CA 0.450 63.515 63.100 -0.059 0.000 0.776 61 P CB 1.356 33.014 31.700 -0.071 0.000 0.881 62 D N 1.385 121.711 120.400 -0.124 0.000 2.904 62 D HA 0.137 4.390 4.640 -0.645 0.000 0.290 62 D C 1.097 177.326 176.300 -0.119 0.000 1.180 62 D CA -0.714 53.227 54.000 -0.099 0.000 1.065 62 D CB 0.182 40.935 40.800 -0.077 0.000 1.386 62 D HN 0.286 nan 8.370 nan 0.000 0.599 63 K N -0.140 120.181 120.400 -0.132 0.000 2.211 63 K HA -0.113 3.820 4.320 -0.645 0.000 0.204 63 K C 1.569 178.186 176.600 0.029 0.000 1.047 63 K CA 0.946 57.159 56.287 -0.124 0.000 0.935 63 K CB -0.188 32.138 32.500 -0.291 0.000 0.728 63 K HN 0.191 nan 8.250 nan 0.000 0.452 64 R N 1.173 121.699 120.500 0.042 0.000 2.237 64 R HA -0.034 3.919 4.340 -0.645 0.000 0.219 64 R C 2.312 178.708 176.300 0.159 0.000 1.080 64 R CA 1.288 57.589 56.100 0.334 0.000 0.995 64 R CB -0.128 30.375 30.300 0.339 0.000 0.875 64 R HN 0.486 nan 8.270 nan 0.000 0.462 65 S N -1.095 114.539 115.700 -0.110 0.000 2.496 65 S HA 0.041 4.124 4.470 -0.645 0.000 0.224 65 S C 0.794 175.313 174.600 -0.134 0.000 0.996 65 S CA -0.151 57.790 58.200 -0.433 0.000 0.927 65 S CB 0.417 62.910 63.200 -1.179 0.000 0.774 65 S HN 0.038 nan 8.310 nan 0.000 0.524 66 S N 0.230 115.945 115.700 0.024 0.000 2.536 66 S HA 0.440 4.523 4.470 -0.645 0.000 0.287 66 S C -1.700 173.003 174.600 0.172 0.000 1.101 66 S CA -0.839 57.434 58.200 0.121 0.000 0.950 66 S CB 1.035 64.277 63.200 0.069 0.000 1.056 66 S HN 0.561 nan 8.310 nan 0.000 0.481 67 W N 6.515 127.843 121.300 0.046 0.000 2.433 67 W HA 0.298 4.570 4.660 -0.647 0.000 0.331 67 W C -1.171 175.412 176.519 0.107 0.000 1.110 67 W CA -0.650 56.716 57.345 0.035 0.000 1.450 67 W CB -0.465 29.081 29.460 0.144 0.000 1.348 67 W HN 0.862 nan 8.180 nan 0.000 0.415 68 F N 3.617 123.413 119.950 -0.256 0.000 2.866 68 F HA -0.330 3.811 4.527 -0.644 0.000 0.254 68 F C 0.376 176.147 175.800 -0.048 0.000 1.009 68 F CA 1.114 58.980 58.000 -0.224 0.000 0.907 68 F CB -1.067 37.684 39.000 -0.414 0.000 0.859 68 F HN 0.152 nan 8.300 nan 0.000 0.842 69 K N 0.663 121.106 120.400 0.072 0.000 2.340 69 K HA 0.440 4.373 4.320 -0.645 0.000 0.244 69 K C 0.690 177.322 176.600 0.053 0.000 0.973 69 K CA -0.692 55.644 56.287 0.082 0.000 0.828 69 K CB 1.311 33.865 32.500 0.089 0.000 1.226 69 K HN 0.132 nan 8.250 nan 0.000 0.437 70 N N 0.456 119.188 118.700 0.053 0.000 2.280 70 N HA 0.009 4.362 4.740 -0.645 0.000 0.192 70 N C -0.080 175.450 175.510 0.033 0.000 1.109 70 N CA -0.061 53.012 53.050 0.039 0.000 0.855 70 N CB 0.619 39.129 38.487 0.039 0.000 0.974 70 N HN 0.452 nan 8.380 nan 0.000 0.482 71 R N -0.140 120.386 120.500 0.042 0.000 2.594 71 R HA 0.229 4.182 4.340 -0.645 0.000 0.265 71 R C -1.076 175.257 176.300 0.056 0.000 1.070 71 R CA -0.443 55.683 56.100 0.045 0.000 0.909 71 R CB 0.983 31.317 30.300 0.057 0.000 1.243 71 R HN 0.188 nan 8.270 nan 0.000 0.455 72 T N -0.079 114.501 114.554 0.043 0.000 2.813 72 T HA 0.305 4.268 4.350 -0.645 0.000 0.297 72 T C -0.061 174.709 174.700 0.117 0.000 1.036 72 T CA -0.409 61.721 62.100 0.049 0.000 1.044 72 T CB 1.044 69.918 68.868 0.009 0.000 0.993 72 T HN 0.570 nan 8.240 nan 0.000 0.535 73 E N -0.267 120.037 120.200 0.173 0.000 2.317 73 E HA 0.576 4.539 4.350 -0.645 0.000 0.270 73 E C -0.782 175.990 176.600 0.286 0.000 0.885 73 E CA -1.323 55.222 56.400 0.242 0.000 0.760 73 E CB 2.184 32.044 29.700 0.266 0.000 1.227 73 E HN 0.910 nan 8.360 nan 0.000 0.434 74 A N 2.817 125.813 122.820 0.293 0.000 2.354 74 A HA 0.442 4.375 4.320 -0.645 0.000 0.269 74 A C -2.273 175.455 177.584 0.240 0.000 1.109 74 A CA -1.227 50.963 52.037 0.255 0.000 0.800 74 A CB -0.212 18.930 19.000 0.238 0.000 1.045 74 A HN 0.302 nan 8.150 nan 0.000 0.489 75 P HA 0.098 nan 4.420 nan 0.000 0.265 75 P C -0.236 177.124 177.300 0.100 0.000 1.193 75 P CA -0.235 62.911 63.100 0.077 0.000 0.765 75 P CB 0.257 31.945 31.700 -0.020 0.000 0.823 76 L N 3.581 124.835 121.223 0.051 0.000 2.601 76 L HA 0.158 4.111 4.340 -0.645 0.000 0.277 76 L C 1.473 178.400 176.870 0.095 0.000 1.219 76 L CA 2.204 57.065 54.840 0.034 0.000 0.915 76 L CB -1.088 40.822 42.059 -0.248 0.000 1.160 76 L HN 0.808 nan 8.230 nan 0.000 0.494 77 G N 2.418 111.334 108.800 0.194 0.000 2.232 77 G HA2 -0.257 3.316 3.960 -0.645 0.000 0.226 77 G HA3 -0.257 3.316 3.960 -0.645 0.000 0.226 77 G C 0.798 175.781 174.900 0.139 0.000 0.996 77 G CA 0.255 45.410 45.100 0.091 0.000 0.626 77 G HN 0.647 nan 8.290 nan 0.000 0.509 78 S N -0.167 115.653 115.700 0.201 0.000 2.663 78 S HA 0.372 4.455 4.470 -0.645 0.000 0.243 78 S C 1.113 175.880 174.600 0.279 0.000 1.009 78 S CA 0.284 58.683 58.200 0.331 0.000 0.988 78 S CB 0.074 63.395 63.200 0.203 0.000 0.896 78 S HN 0.504 nan 8.310 nan 0.000 0.502 79 F N 2.769 122.749 119.950 0.050 0.000 2.120 79 F HA -0.128 4.012 4.527 -0.645 0.000 0.300 79 F C 1.549 177.269 175.800 -0.134 0.000 1.095 79 F CA 1.569 59.560 58.000 -0.016 0.000 1.249 79 F CB -0.276 38.707 39.000 -0.028 0.000 0.995 79 F HN 0.187 nan 8.300 nan 0.000 0.480 80 L N -1.190 119.867 121.223 -0.277 0.000 2.187 80 L HA -0.242 3.711 4.340 -0.645 0.000 0.213 80 L C 1.951 178.329 176.870 -0.818 0.000 1.100 80 L CA 1.045 55.450 54.840 -0.726 0.000 0.765 80 L CB -0.594 40.691 42.059 -1.290 0.000 0.904 80 L HN 0.384 nan 8.230 nan 0.000 0.437 81 W N -2.120 119.105 121.300 -0.125 0.000 2.871 81 W HA 0.160 4.639 4.660 -0.302 0.000 0.267 81 W C 1.478 177.918 176.519 -0.130 0.000 1.180 81 W CA -0.190 57.085 57.345 -0.116 0.000 1.463 81 W CB 0.215 29.620 29.460 -0.092 0.000 0.966 81 W HN 0.067 nan 8.180 nan 0.000 0.605 82 L N 0.457 121.717 121.223 0.061 0.000 2.640 82 L HA 0.049 4.002 4.340 -0.645 0.000 0.230 82 L C 1.650 178.454 176.870 -0.109 0.000 1.123 82 L CA 1.180 56.026 54.840 0.010 0.000 0.900 82 L CB -0.688 41.417 42.059 0.076 0.000 1.146 82 L HN -0.210 nan 8.230 nan 0.000 0.484 83 D N -0.812 119.383 120.400 -0.342 0.000 2.219 83 D HA -0.171 4.082 4.640 -0.645 0.000 0.205 83 D C 2.297 178.461 176.300 -0.227 0.000 0.970 83 D CA 0.861 54.589 54.000 -0.454 0.000 0.851 83 D CB 0.284 40.412 40.800 -1.120 0.000 0.943 83 D HN 0.069 nan 8.370 nan 0.000 0.488 84 V N 0.243 120.050 119.914 -0.178 0.000 2.568 84 V HA -0.167 3.566 4.120 -0.645 0.000 0.253 84 V C 2.111 178.177 176.094 -0.046 0.000 1.072 84 V CA 1.983 64.226 62.300 -0.095 0.000 1.084 84 V CB -0.189 31.593 31.823 -0.068 0.000 0.676 84 V HN 0.355 nan 8.190 nan 0.000 0.469 85 V N -1.948 117.949 119.914 -0.029 0.000 3.649 85 V HA 0.239 3.972 4.120 -0.645 0.000 0.275 85 V C 0.865 176.965 176.094 0.010 0.000 1.281 85 V CA 0.098 62.399 62.300 0.002 0.000 1.143 85 V CB -1.576 30.264 31.823 0.027 0.000 0.892 85 V HN 0.593 nan 8.190 nan 0.000 0.441 86 N N 1.964 120.664 118.700 0.001 0.000 2.479 86 N HA 0.390 4.743 4.740 -0.645 0.000 0.257 86 N C -0.334 175.185 175.510 0.014 0.000 1.232 86 N CA -0.133 52.930 53.050 0.022 0.000 0.920 86 N CB 0.392 38.901 38.487 0.037 0.000 1.105 86 N HN 0.300 nan 8.380 nan 0.000 0.444 87 R N 1.171 121.681 120.500 0.016 0.000 2.739 87 R HA 0.351 4.303 4.340 -0.645 0.000 0.271 87 R C -1.078 175.227 176.300 0.009 0.000 1.010 87 R CA -0.927 55.177 56.100 0.008 0.000 0.897 87 R CB 0.726 31.024 30.300 -0.004 0.000 1.236 87 R HN 0.549 nan 8.270 nan 0.000 0.466 88 N N 1.668 120.373 118.700 0.008 0.000 2.518 88 N HA 0.370 4.723 4.740 -0.645 0.000 0.266 88 N C 0.174 175.680 175.510 -0.006 0.000 1.196 88 N CA 0.057 53.112 53.050 0.008 0.000 0.947 88 N CB 0.622 39.115 38.487 0.009 0.000 1.098 88 N HN 0.452 nan 8.380 nan 0.000 0.450 89 I N -2.619 117.947 120.570 -0.007 0.000 3.095 89 I HA 0.505 4.288 4.170 -0.645 0.000 0.310 89 I C -0.907 175.200 176.117 -0.017 0.000 1.196 89 I CA -1.116 60.169 61.300 -0.026 0.000 0.985 89 I CB 2.106 40.082 38.000 -0.040 0.000 1.250 89 I HN 0.013 nan 8.210 nan 0.000 0.446 90 D N 3.577 123.957 120.400 -0.033 0.000 2.350 90 D HA 0.309 4.562 4.640 -0.645 0.000 0.249 90 D C -2.419 173.882 176.300 0.001 0.000 1.119 90 D CA -0.975 53.018 54.000 -0.011 0.000 0.886 90 D CB 1.077 41.864 40.800 -0.022 0.000 1.195 90 D HN 0.334 nan 8.370 nan 0.000 0.437 91 P HA 0.028 nan 4.420 nan 0.000 0.263 91 P C -1.009 176.227 177.300 -0.105 0.000 1.195 91 P CA 0.430 63.551 63.100 0.035 0.000 0.762 91 P CB 0.100 31.925 31.700 0.208 0.000 0.799 92 Y N 2.404 122.269 120.300 -0.725 0.000 2.625 92 Y HA 0.563 4.726 4.550 -0.646 0.000 0.338 92 Y C -0.562 174.432 175.900 -1.511 0.000 1.123 92 Y CA -1.400 56.173 58.100 -0.879 0.000 1.046 92 Y CB 1.382 39.619 38.460 -0.372 0.000 1.299 92 Y HN 0.334 nan 8.280 nan 0.000 0.464 93 A N 2.912 124.648 122.820 -1.807 0.000 3.029 93 A HA 0.416 4.349 4.320 -0.645 0.000 0.251 93 A C 0.714 178.081 177.584 -0.361 0.000 1.749 93 A CA 0.454 51.745 52.037 -1.242 0.000 1.386 93 A CB -1.716 16.863 19.000 -0.702 0.000 1.043 93 A HN 0.968 nan 8.150 nan 0.000 0.638 94 G N -1.055 107.732 108.800 -0.021 0.000 2.683 94 G HA2 0.268 3.841 3.960 -0.645 0.000 0.260 94 G HA3 0.268 3.841 3.960 -0.645 0.000 0.260 94 G C 1.012 176.299 174.900 0.644 0.000 1.238 94 G CA 0.218 45.608 45.100 0.482 0.000 0.934 94 G HN 0.544 nan 8.290 nan 0.000 0.534 95 V N -0.419 119.709 119.914 0.357 0.000 2.878 95 V HA 0.220 3.953 4.120 -0.645 0.000 0.250 95 V C 0.718 176.875 176.094 0.105 0.000 1.075 95 V CA 0.673 63.027 62.300 0.090 0.000 1.096 95 V CB -0.249 31.250 31.823 -0.540 0.000 0.724 95 V HN 0.411 nan 8.190 nan 0.000 0.467 96 L N 1.104 122.435 121.223 0.180 0.000 2.313 96 L HA 0.603 4.556 4.340 -0.645 0.000 0.283 96 L C -1.020 175.995 176.870 0.242 0.000 1.013 96 L CA -0.162 54.797 54.840 0.197 0.000 0.816 96 L CB 1.445 43.674 42.059 0.283 0.000 1.236 96 L HN 0.069 nan 8.230 nan 0.000 0.419 97 D N 4.073 124.574 120.400 0.170 0.000 2.425 97 D HA 0.272 4.525 4.640 -0.645 0.000 0.240 97 D C -0.754 175.568 176.300 0.036 0.000 1.080 97 D CA -0.353 53.738 54.000 0.151 0.000 0.836 97 D CB 1.140 41.943 40.800 0.004 0.000 1.125 97 D HN 0.521 nan 8.370 nan 0.000 0.525 98 R N 4.263 124.743 120.500 -0.033 0.000 2.204 98 R HA 0.357 4.310 4.340 -0.645 0.000 0.341 98 R C -1.128 175.046 176.300 -0.210 0.000 1.035 98 R CA -0.556 55.337 56.100 -0.346 0.000 0.887 98 R CB 0.428 30.498 30.300 -0.383 0.000 1.114 98 R HN 0.191 nan 8.270 nan 0.000 0.473 99 V N 5.551 125.330 119.914 -0.226 0.000 2.408 99 V HA 0.139 3.872 4.120 -0.645 0.000 0.267 99 V C -0.035 175.826 176.094 -0.389 0.000 1.047 99 V CA -0.688 61.448 62.300 -0.273 0.000 0.937 99 V CB 0.966 32.626 31.823 -0.272 0.000 0.999 99 V HN 0.718 nan 8.190 nan 0.000 0.472 100 N N 4.960 123.453 118.700 -0.344 0.000 2.414 100 N HA 0.392 4.745 4.740 -0.645 0.000 0.256 100 N C -0.712 174.599 175.510 -0.331 0.000 1.029 100 N CA -0.071 52.830 53.050 -0.249 0.000 0.948 100 N CB 1.206 39.631 38.487 -0.103 0.000 1.102 100 N HN 0.571 nan 8.380 nan 0.000 0.496 101 Y N -0.107 120.194 120.300 0.003 0.000 2.565 101 Y HA 0.063 4.225 4.550 -0.645 0.000 0.325 101 Y C 1.765 177.675 175.900 0.017 0.000 1.221 101 Y CA -0.891 57.205 58.100 -0.006 0.000 1.316 101 Y CB 0.765 39.188 38.460 -0.062 0.000 1.404 101 Y HN 0.407 nan 8.280 nan 0.000 0.527 102 D N -0.012 120.514 120.400 0.210 0.000 2.160 102 D HA -0.238 4.015 4.640 -0.645 0.000 0.189 102 D C 0.514 176.892 176.300 0.130 0.000 1.003 102 D CA 2.181 56.258 54.000 0.128 0.000 0.846 102 D CB 0.119 40.974 40.800 0.093 0.000 0.949 102 D HN 0.604 nan 8.370 nan 0.000 0.446 103 Q N -1.508 118.397 119.800 0.176 0.000 2.088 103 Q HA 0.294 4.247 4.340 -0.645 0.000 0.270 103 Q C -0.988 175.181 176.000 0.282 0.000 0.854 103 Q CA -0.353 55.569 55.803 0.198 0.000 1.104 103 Q CB 1.312 30.152 28.738 0.169 0.000 1.251 103 Q HN 0.203 nan 8.270 nan 0.000 0.436 104 M N 0.097 119.844 119.600 0.244 0.000 2.365 104 M HA 0.369 4.462 4.480 -0.645 0.000 0.288 104 M C -1.845 174.576 176.300 0.201 0.000 1.152 104 M CA -0.111 55.316 55.300 0.212 0.000 0.948 104 M CB 2.405 35.062 32.600 0.094 0.000 1.729 104 M HN -0.165 nan 8.290 nan 0.000 0.487 105 S N 3.160 118.978 115.700 0.196 0.000 2.566 105 S HA 0.752 4.834 4.470 -0.645 0.000 0.324 105 S C -1.106 173.611 174.600 0.195 0.000 1.081 105 S CA -0.669 57.606 58.200 0.124 0.000 1.105 105 S CB 1.077 64.352 63.200 0.124 0.000 0.981 105 S HN 0.569 nan 8.310 nan 0.000 0.464 106 V N 4.692 124.687 119.914 0.135 0.000 2.370 106 V HA 0.361 4.094 4.120 -0.645 0.000 0.279 106 V C -1.040 175.146 176.094 0.154 0.000 1.029 106 V CA -0.670 61.794 62.300 0.274 0.000 0.870 106 V CB 0.359 32.395 31.823 0.354 0.000 0.984 106 V HN 0.745 nan 8.190 nan 0.000 0.451 107 Y N 4.355 124.842 120.300 0.313 0.000 2.327 107 Y HA 0.610 4.775 4.550 -0.641 0.000 0.336 107 Y C 0.304 176.310 175.900 0.176 0.000 1.035 107 Y CA -0.634 57.615 58.100 0.250 0.000 1.165 107 Y CB 1.687 40.332 38.460 0.308 0.000 1.181 107 Y HN 0.544 nan 8.280 nan 0.000 0.494 108 V N -0.022 120.013 119.914 0.202 0.000 3.049 108 V HA 0.980 4.713 4.120 -0.645 0.000 0.309 108 V C -0.017 176.108 176.094 0.052 0.000 1.148 108 V CA -1.119 61.255 62.300 0.124 0.000 0.990 108 V CB 1.614 33.484 31.823 0.078 0.000 1.039 108 V HN 0.861 nan 8.190 nan 0.000 0.430 109 G N 2.187 111.002 108.800 0.025 0.000 2.444 109 G HA2 0.642 4.215 3.960 -0.645 0.000 0.268 109 G HA3 0.642 4.215 3.960 -0.645 0.000 0.268 109 G C -0.466 174.392 174.900 -0.070 0.000 1.203 109 G CA -0.767 44.323 45.100 -0.017 0.000 0.835 109 G HN 0.725 nan 8.290 nan 0.000 0.543 110 R N 0.788 121.255 120.500 -0.055 0.000 2.473 110 R HA 0.679 4.632 4.340 -0.645 0.000 0.303 110 R C 0.050 176.450 176.300 0.166 0.000 1.002 110 R CA -0.226 55.797 56.100 -0.130 0.000 0.884 110 R CB 1.253 31.273 30.300 -0.468 0.000 1.173 110 R HN 1.139 nan 8.270 nan 0.000 0.464 111 G N 0.140 109.031 108.800 0.152 0.000 2.356 111 G HA2 -0.038 3.535 3.960 -0.645 0.000 0.300 111 G HA3 -0.038 3.535 3.960 -0.645 0.000 0.300 111 G C -1.414 173.599 174.900 0.188 0.000 1.331 111 G CA -0.995 44.303 45.100 0.330 0.000 0.905 111 G HN 0.168 nan 8.290 nan 0.000 0.587 112 V N 1.703 121.743 119.914 0.210 0.000 2.409 112 V HA 0.455 4.188 4.120 -0.645 0.000 0.270 112 V C 1.592 177.728 176.094 0.071 0.000 1.019 112 V CA 2.217 64.578 62.300 0.101 0.000 1.066 112 V CB 0.026 31.899 31.823 0.083 0.000 1.021 112 V HN 2.548 nan 8.190 nan 0.000 0.476 113 G N 3.238 112.025 108.800 -0.022 0.000 2.296 113 G HA2 0.108 3.681 3.960 -0.645 0.000 0.188 113 G HA3 0.108 3.681 3.960 -0.645 0.000 0.188 113 G C 0.811 175.611 174.900 -0.167 0.000 1.000 113 G CA 0.105 45.134 45.100 -0.118 0.000 0.672 113 G HN 1.746 nan 8.290 nan 0.000 0.483 114 G N 0.007 108.759 108.800 -0.079 0.000 2.634 114 G HA2 0.072 3.645 3.960 -0.645 0.000 0.309 114 G HA3 0.072 3.645 3.960 -0.645 0.000 0.309 114 G C 1.779 176.645 174.900 -0.057 0.000 1.265 114 G CA 1.969 47.030 45.100 -0.065 0.000 0.998 114 G HN 1.834 nan 8.290 nan 0.000 0.551 115 G N -0.005 108.797 108.800 0.003 0.000 2.470 115 G HA2 0.098 3.671 3.960 -0.645 0.000 0.220 115 G HA3 0.098 3.671 3.960 -0.645 0.000 0.220 115 G C 2.173 177.098 174.900 0.042 0.000 1.121 115 G CA 2.272 47.413 45.100 0.068 0.000 0.766 115 G HN 1.961 nan 8.290 nan 0.000 0.553 116 S N 0.189 115.843 115.700 -0.076 0.000 2.469 116 S HA 0.039 4.122 4.470 -0.645 0.000 0.238 116 S C 2.207 176.718 174.600 -0.148 0.000 0.998 116 S CA 0.748 58.855 58.200 -0.156 0.000 0.957 116 S CB -0.246 62.677 63.200 -0.463 0.000 0.764 116 S HN 0.327 nan 8.310 nan 0.000 0.514 117 L N 1.176 122.302 121.223 -0.163 0.000 2.131 117 L HA 0.062 4.015 4.340 -0.645 0.000 0.206 117 L C 2.512 179.184 176.870 -0.330 0.000 1.087 117 L CA 1.112 55.801 54.840 -0.253 0.000 0.767 117 L CB -0.374 41.533 42.059 -0.254 0.000 0.917 117 L HN 0.484 nan 8.230 nan 0.000 0.441 118 V N -3.751 116.033 119.914 -0.215 0.000 3.643 118 V HA 0.142 3.875 4.120 -0.645 0.000 0.280 118 V C 0.909 176.923 176.094 -0.132 0.000 1.351 118 V CA -0.437 61.740 62.300 -0.205 0.000 1.073 118 V CB -1.129 30.603 31.823 -0.152 0.000 0.863 118 V HN 0.482 nan 8.190 nan 0.000 0.436 119 N N 0.919 119.593 118.700 -0.043 0.000 2.381 119 N HA 0.230 4.583 4.740 -0.645 0.000 0.254 119 N C 1.164 176.718 175.510 0.074 0.000 1.264 119 N CA 0.082 53.161 53.050 0.049 0.000 0.942 119 N CB 1.447 40.051 38.487 0.196 0.000 1.190 119 N HN 0.138 nan 8.380 nan 0.000 0.495 120 G N -1.614 107.267 108.800 0.135 0.000 2.848 120 G HA2 0.176 3.749 3.960 -0.645 0.000 0.208 120 G HA3 0.176 3.749 3.960 -0.645 0.000 0.208 120 G C 1.082 176.108 174.900 0.209 0.000 1.152 120 G CA 0.195 45.383 45.100 0.147 0.000 0.789 120 G HN 1.090 nan 8.290 nan 0.000 0.531 121 G N -0.189 108.794 108.800 0.305 0.000 2.168 121 G HA2 -0.340 3.233 3.960 -0.645 0.000 0.263 121 G HA3 -0.340 3.233 3.960 -0.645 0.000 0.263 121 G C 0.567 175.715 174.900 0.413 0.000 0.977 121 G CA 0.439 45.778 45.100 0.398 0.000 0.659 121 G HN 0.474 nan 8.290 nan 0.000 0.533 122 M N 1.100 120.848 119.600 0.247 0.000 2.364 122 M HA 0.430 4.523 4.480 -0.645 0.000 0.342 122 M C 0.705 176.799 176.300 -0.344 0.000 1.601 122 M CA 0.755 56.082 55.300 0.046 0.000 1.156 122 M CB 0.811 33.452 32.600 0.067 0.000 1.912 122 M HN 0.425 nan 8.290 nan 0.000 0.460 123 A N 5.178 127.866 122.820 -0.219 0.000 2.341 123 A HA 0.639 4.572 4.320 -0.645 0.000 0.326 123 A C -0.502 176.935 177.584 -0.244 0.000 1.402 123 A CA -0.598 51.213 52.037 -0.376 0.000 0.957 123 A CB 0.314 19.324 19.000 0.018 0.000 1.151 123 A HN 0.618 nan 8.150 nan 0.000 0.533 124 V N 2.734 122.436 119.914 -0.355 0.000 2.588 124 V HA 0.318 4.051 4.120 -0.645 0.000 0.304 124 V C -0.078 175.823 176.094 -0.322 0.000 1.042 124 V CA -0.758 61.377 62.300 -0.275 0.000 0.877 124 V CB 1.840 33.476 31.823 -0.312 0.000 0.996 124 V HN 0.920 nan 8.190 nan 0.000 0.425 125 E N 5.621 125.632 120.200 -0.315 0.000 2.283 125 E HA 0.328 4.291 4.350 -0.645 0.000 0.278 125 E C -2.308 174.053 176.600 -0.398 0.000 1.027 125 E CA -1.516 54.590 56.400 -0.491 0.000 0.843 125 E CB 1.376 30.724 29.700 -0.585 0.000 1.062 125 E HN 0.495 nan 8.360 nan 0.000 0.401 126 P HA 0.009 nan 4.420 nan 0.000 0.274 126 P C -0.694 176.574 177.300 -0.055 0.000 1.237 126 P CA -0.310 62.683 63.100 -0.179 0.000 0.793 126 P CB 0.734 32.465 31.700 0.051 0.000 0.977 127 K N 1.707 122.077 120.400 -0.049 0.000 2.416 127 K HA -0.033 3.900 4.320 -0.645 0.000 0.283 127 K C 1.629 178.304 176.600 0.124 0.000 1.037 127 K CA -0.109 56.192 56.287 0.023 0.000 0.995 127 K CB 0.316 32.846 32.500 0.050 0.000 0.938 127 K HN 0.329 nan 8.250 nan 0.000 0.475 128 R N 2.335 122.798 120.500 -0.061 0.000 2.096 128 R HA -0.195 3.758 4.340 -0.645 0.000 0.240 128 R C 1.909 178.242 176.300 0.056 0.000 1.139 128 R CA 2.476 58.442 56.100 -0.224 0.000 0.952 128 R CB -0.247 29.627 30.300 -0.711 0.000 0.854 128 R HN 0.854 nan 8.270 nan 0.000 0.436 129 S N -0.799 114.942 115.700 0.070 0.000 2.400 129 S HA -0.214 3.869 4.470 -0.645 0.000 0.232 129 S C 1.899 176.637 174.600 0.230 0.000 1.025 129 S CA 1.094 59.373 58.200 0.130 0.000 0.993 129 S CB -0.640 62.632 63.200 0.120 0.000 0.808 129 S HN 0.524 nan 8.310 nan 0.000 0.478 130 Y N 1.320 121.713 120.300 0.156 0.000 2.243 130 Y HA 0.118 4.282 4.550 -0.644 0.000 0.293 130 Y C 1.983 177.982 175.900 0.165 0.000 1.124 130 Y CA 0.388 58.597 58.100 0.183 0.000 1.159 130 Y CB -0.789 37.791 38.460 0.200 0.000 1.008 130 Y HN 0.300 nan 8.280 nan 0.000 0.527 131 F N 1.194 121.186 119.950 0.070 0.000 2.126 131 F HA -0.224 3.916 4.527 -0.646 0.000 0.299 131 F C 2.099 177.897 175.800 -0.005 0.000 1.096 131 F CA 2.258 60.283 58.000 0.042 0.000 1.255 131 F CB -0.272 38.890 39.000 0.271 0.000 0.997 131 F HN 0.101 nan 8.300 nan 0.000 0.479 132 E N -0.301 120.036 120.200 0.229 0.000 2.204 132 E HA -0.256 3.707 4.350 -0.645 0.000 0.195 132 E C 2.078 178.654 176.600 -0.039 0.000 0.990 132 E CA 1.233 57.702 56.400 0.116 0.000 0.821 132 E CB -0.267 29.517 29.700 0.140 0.000 0.750 132 E HN 0.617 nan 8.360 nan 0.000 0.477 133 E N 1.085 121.234 120.200 -0.085 0.000 2.046 133 E HA -0.156 3.807 4.350 -0.645 0.000 0.190 133 E C 2.239 178.697 176.600 -0.236 0.000 0.982 133 E CA 1.049 57.374 56.400 -0.124 0.000 0.800 133 E CB -0.027 29.628 29.700 -0.076 0.000 0.756 133 E HN 0.401 nan 8.360 nan 0.000 0.449 134 I N -1.636 118.683 120.570 -0.419 0.000 2.617 134 I HA 0.019 3.802 4.170 -0.645 0.000 0.256 134 I C 0.890 176.790 176.117 -0.361 0.000 1.167 134 I CA 0.716 61.766 61.300 -0.416 0.000 1.469 134 I CB 0.152 37.823 38.000 -0.549 0.000 1.098 134 I HN -0.058 nan 8.210 nan 0.000 0.436 135 L N 2.766 123.721 121.223 -0.446 0.000 2.594 135 L HA 0.382 4.335 4.340 -0.645 0.000 0.245 135 L C -1.652 175.078 176.870 -0.234 0.000 1.460 135 L CA -1.199 53.404 54.840 -0.394 0.000 0.865 135 L CB 0.892 42.566 42.059 -0.642 0.000 1.131 135 L HN -0.074 nan 8.230 nan 0.000 0.506 136 P HA -0.156 nan 4.420 nan 0.000 0.221 136 P C 1.067 178.347 177.300 -0.033 0.000 1.145 136 P CA 1.148 64.211 63.100 -0.062 0.000 0.795 136 P CB 0.212 31.882 31.700 -0.051 0.000 0.775 137 R N -0.569 119.897 120.500 -0.056 0.000 2.299 137 R HA 0.152 4.105 4.340 -0.645 0.000 0.197 137 R C 0.497 176.775 176.300 -0.036 0.000 0.971 137 R CA 0.046 56.123 56.100 -0.039 0.000 1.030 137 R CB 0.031 30.299 30.300 -0.054 0.000 0.932 137 R HN 0.102 nan 8.270 nan 0.000 0.477 138 V N 1.687 121.587 119.914 -0.025 0.000 2.539 138 V HA 0.036 3.769 4.120 -0.645 0.000 0.292 138 V C 0.067 176.241 176.094 0.133 0.000 1.045 138 V CA -0.928 61.388 62.300 0.028 0.000 0.945 138 V CB 1.723 33.591 31.823 0.076 0.000 0.993 138 V HN 0.042 nan 8.190 nan 0.000 0.464 139 D N 3.011 123.487 120.400 0.126 0.000 2.344 139 D HA 0.036 4.289 4.640 -0.645 0.000 0.253 139 D C 1.362 177.785 176.300 0.205 0.000 1.255 139 D CA 0.402 54.492 54.000 0.150 0.000 0.894 139 D CB 1.337 42.217 40.800 0.134 0.000 1.067 139 D HN 0.673 nan 8.370 nan 0.000 0.492 140 S N 2.033 117.881 115.700 0.246 0.000 2.423 140 S HA -0.134 3.949 4.470 -0.645 0.000 0.231 140 S C 1.873 176.630 174.600 0.261 0.000 1.014 140 S CA 0.611 58.990 58.200 0.298 0.000 0.965 140 S CB 0.034 63.431 63.200 0.328 0.000 0.785 140 S HN 0.323 nan 8.310 nan 0.000 0.495 141 S N 2.120 117.925 115.700 0.175 0.000 2.356 141 S HA -0.088 3.995 4.470 -0.645 0.000 0.223 141 S C 1.900 176.574 174.600 0.124 0.000 1.032 141 S CA 1.398 59.681 58.200 0.139 0.000 1.005 141 S CB -0.399 62.855 63.200 0.090 0.000 0.867 141 S HN 0.679 nan 8.310 nan 0.000 0.449 142 E N 0.530 120.801 120.200 0.118 0.000 2.110 142 E HA -0.108 3.855 4.350 -0.645 0.000 0.193 142 E C 2.109 178.753 176.600 0.072 0.000 0.988 142 E CA 0.932 57.385 56.400 0.088 0.000 0.804 142 E CB -0.127 29.698 29.700 0.208 0.000 0.745 142 E HN 0.330 nan 8.360 nan 0.000 0.458 143 M N -0.362 119.298 119.600 0.100 0.000 2.067 143 M HA -0.168 3.925 4.480 -0.645 0.000 0.260 143 M C 2.018 178.227 176.300 -0.152 0.000 1.069 143 M CA 1.720 56.945 55.300 -0.124 0.000 1.117 143 M CB -0.921 31.427 32.600 -0.420 0.000 1.334 143 M HN 0.188 nan 8.290 nan 0.000 0.407 144 Y N 0.375 120.730 120.300 0.091 0.000 2.395 144 Y HA -0.127 4.036 4.550 -0.646 0.000 0.293 144 Y C 2.158 178.097 175.900 0.064 0.000 1.123 144 Y CA 0.872 59.066 58.100 0.157 0.000 1.227 144 Y CB -0.337 38.163 38.460 0.067 0.000 1.012 144 Y HN 0.303 nan 8.280 nan 0.000 0.552 145 D N -0.875 119.595 120.400 0.116 0.000 2.213 145 D HA -0.017 4.236 4.640 -0.645 0.000 0.205 145 D C 2.022 178.281 176.300 -0.067 0.000 0.961 145 D CA 0.884 54.902 54.000 0.029 0.000 0.853 145 D CB 0.155 40.962 40.800 0.012 0.000 0.967 145 D HN 0.298 nan 8.370 nan 0.000 0.496 146 R N -1.295 119.093 120.500 -0.186 0.000 2.342 146 R HA 0.026 3.979 4.340 -0.645 0.000 0.179 146 R C 1.769 177.823 176.300 -0.410 0.000 0.989 146 R CA 0.088 55.961 56.100 -0.378 0.000 1.125 146 R CB -0.131 29.769 30.300 -0.667 0.000 1.211 146 R HN -0.042 nan 8.270 nan 0.000 0.568 147 Y N -0.068 120.160 120.300 -0.120 0.000 2.263 147 Y HA -0.002 4.161 4.550 -0.645 0.000 0.292 147 Y C 1.856 177.621 175.900 -0.226 0.000 1.130 147 Y CA 0.997 58.976 58.100 -0.201 0.000 1.179 147 Y CB -0.381 37.898 38.460 -0.301 0.000 0.998 147 Y HN 0.023 nan 8.280 nan 0.000 0.532 148 F N -0.097 119.806 119.950 -0.079 0.000 2.113 148 F HA -0.068 4.072 4.527 -0.645 0.000 0.297 148 F C -0.428 175.342 175.800 -0.050 0.000 1.103 148 F CA 0.909 58.829 58.000 -0.134 0.000 1.248 148 F CB -2.012 36.792 39.000 -0.326 0.000 0.999 148 F HN 0.032 nan 8.300 nan 0.000 0.475 149 P HA -0.160 nan 4.420 nan 0.000 0.217 149 P C 1.600 178.943 177.300 0.072 0.000 1.150 149 P CA 1.562 64.713 63.100 0.085 0.000 0.832 149 P CB -0.102 31.622 31.700 0.040 0.000 0.787 150 R N -0.072 120.462 120.500 0.056 0.000 2.081 150 R HA -0.099 3.853 4.340 -0.645 0.000 0.235 150 R C 2.057 178.431 176.300 0.123 0.000 1.131 150 R CA 1.682 57.823 56.100 0.069 0.000 0.960 150 R CB -0.824 29.523 30.300 0.077 0.000 0.856 150 R HN 0.053 nan 8.270 nan 0.000 0.436 151 A N 1.350 124.269 122.820 0.165 0.000 1.902 151 A HA -0.219 3.714 4.320 -0.645 0.000 0.217 151 A C 2.014 179.726 177.584 0.213 0.000 1.181 151 A CA 1.590 53.769 52.037 0.238 0.000 0.623 151 A CB -0.968 18.161 19.000 0.216 0.000 0.818 151 A HN 0.584 nan 8.150 nan 0.000 0.443 152 N N -0.169 118.634 118.700 0.172 0.000 2.069 152 N HA -0.181 4.172 4.740 -0.645 0.000 0.191 152 N C 2.069 177.639 175.510 0.100 0.000 1.031 152 N CA 1.889 55.024 53.050 0.141 0.000 0.852 152 N CB -0.152 38.408 38.487 0.122 0.000 1.018 152 N HN 0.426 nan 8.380 nan 0.000 0.423 153 S N 0.074 115.816 115.700 0.070 0.000 2.345 153 S HA -0.031 4.052 4.470 -0.645 0.000 0.220 153 S C 2.124 176.709 174.600 -0.025 0.000 1.031 153 S CA 0.805 59.020 58.200 0.025 0.000 0.996 153 S CB -0.118 63.090 63.200 0.012 0.000 0.882 153 S HN 0.263 nan 8.310 nan 0.000 0.445 154 M N 1.012 120.574 119.600 -0.063 0.000 2.159 154 M HA 0.033 4.126 4.480 -0.645 0.000 0.263 154 M C 2.055 178.217 176.300 -0.231 0.000 1.063 154 M CA 1.214 56.354 55.300 -0.267 0.000 1.110 154 M CB -1.421 30.845 32.600 -0.557 0.000 1.374 154 M HN 0.356 nan 8.290 nan 0.000 0.411 155 L N -0.639 120.590 121.223 0.010 0.000 2.362 155 L HA -0.091 3.862 4.340 -0.645 0.000 0.219 155 L C 0.559 177.457 176.870 0.047 0.000 1.134 155 L CA 0.302 55.211 54.840 0.115 0.000 0.807 155 L CB -0.288 41.940 42.059 0.281 0.000 0.927 155 L HN 0.388 nan 8.230 nan 0.000 0.447 156 R N -1.050 119.457 120.500 0.012 0.000 3.418 156 R HA -0.120 3.833 4.340 -0.645 0.000 0.274 156 R C -0.344 175.970 176.300 0.023 0.000 1.108 156 R CA -0.138 55.961 56.100 -0.001 0.000 0.741 156 R CB -2.440 27.838 30.300 -0.037 0.000 1.223 156 R HN 0.062 nan 8.270 nan 0.000 0.434 157 V N 1.719 121.663 119.914 0.051 0.000 2.673 157 V HA 0.049 3.782 4.120 -0.645 0.000 0.303 157 V C 0.979 177.051 176.094 -0.037 0.000 1.046 157 V CA 0.781 63.097 62.300 0.026 0.000 1.126 157 V CB 0.926 32.770 31.823 0.035 0.000 0.934 157 V HN 0.568 nan 8.190 nan 0.000 0.487 158 N N 2.506 121.158 118.700 -0.079 0.000 2.697 158 N HA 0.537 4.890 4.740 -0.645 0.000 0.272 158 N C -1.268 174.147 175.510 -0.159 0.000 1.381 158 N CA -1.072 51.952 53.050 -0.042 0.000 0.797 158 N CB 1.886 40.444 38.487 0.118 0.000 1.523 158 N HN 0.613 nan 8.380 nan 0.000 0.518 159 H N -0.123 119.084 119.070 0.228 0.000 2.572 159 H HA 0.365 4.534 4.556 -0.645 0.000 0.359 159 H C -0.592 174.623 175.328 -0.189 0.000 1.134 159 H CA -0.687 55.391 56.048 0.049 0.000 1.187 159 H CB 2.176 31.901 29.762 -0.062 0.000 1.597 159 H HN 0.503 nan 8.280 nan 0.000 0.524 160 I N 1.988 122.119 120.570 -0.731 0.000 2.692 160 I HA -0.079 3.704 4.170 -0.645 0.000 0.284 160 I C 0.644 176.481 176.117 -0.467 0.000 1.159 160 I CA 0.097 60.791 61.300 -1.010 0.000 1.423 160 I CB 0.384 37.527 38.000 -1.429 0.000 1.380 160 I HN 0.560 nan 8.210 nan 0.000 0.580 161 D N 5.268 125.565 120.400 -0.172 0.000 2.371 161 D HA -0.039 4.213 4.640 -0.645 0.000 0.256 161 D C 1.171 177.450 176.300 -0.035 0.000 1.193 161 D CA 0.164 54.134 54.000 -0.050 0.000 0.881 161 D CB 1.330 42.186 40.800 0.094 0.000 1.143 161 D HN 0.736 nan 8.370 nan 0.000 0.473 162 T N 1.799 116.258 114.554 -0.159 0.000 2.788 162 T HA -0.211 3.752 4.350 -0.645 0.000 0.268 162 T C 1.774 176.558 174.700 0.141 0.000 1.044 162 T CA 0.998 63.043 62.100 -0.091 0.000 1.139 162 T CB 0.045 68.842 68.868 -0.119 0.000 0.867 162 T HN 0.436 nan 8.240 nan 0.000 0.454 163 K N -0.466 120.008 120.400 0.122 0.000 2.025 163 K HA -0.102 3.831 4.320 -0.645 0.000 0.207 163 K C 2.139 178.851 176.600 0.186 0.000 1.049 163 K CA 1.249 57.620 56.287 0.139 0.000 0.933 163 K CB -0.414 32.155 32.500 0.116 0.000 0.714 163 K HN 0.534 nan 8.250 nan 0.000 0.438 164 W N 0.840 122.185 121.300 0.075 0.000 2.355 164 W HA -0.218 4.058 4.660 -0.641 0.000 0.309 164 W C 1.761 178.371 176.519 0.152 0.000 1.206 164 W CA 1.649 59.057 57.345 0.105 0.000 1.284 164 W CB -0.624 28.900 29.460 0.107 0.000 1.145 164 W HN 0.153 nan 8.180 nan 0.000 0.502 165 F N 1.777 121.713 119.950 -0.023 0.000 2.126 165 F HA -0.242 3.899 4.527 -0.643 0.000 0.299 165 F C 2.211 177.921 175.800 -0.149 0.000 1.096 165 F CA 2.513 60.398 58.000 -0.192 0.000 1.255 165 F CB -0.662 38.272 39.000 -0.109 0.000 0.997 165 F HN -0.103 nan 8.300 nan 0.000 0.479 166 E N 0.396 120.562 120.200 -0.056 0.000 2.150 166 E HA -0.167 3.796 4.350 -0.645 0.000 0.193 166 E C 1.635 178.110 176.600 -0.208 0.000 0.985 166 E CA 1.744 58.069 56.400 -0.125 0.000 0.814 166 E CB -0.283 29.461 29.700 0.073 0.000 0.752 166 E HN 0.492 nan 8.360 nan 0.000 0.466 167 D N -1.005 119.280 120.400 -0.192 0.000 2.338 167 D HA -0.014 4.239 4.640 -0.645 0.000 0.208 167 D C 0.368 176.523 176.300 -0.243 0.000 0.997 167 D CA 0.384 54.284 54.000 -0.167 0.000 0.880 167 D CB -0.223 40.536 40.800 -0.068 0.000 0.980 167 D HN 0.042 nan 8.370 nan 0.000 0.509 168 T N 1.143 115.439 114.554 -0.430 0.000 2.901 168 T HA 0.013 3.976 4.350 -0.645 0.000 0.301 168 T C 1.425 175.954 174.700 -0.285 0.000 1.012 168 T CA -0.188 61.668 62.100 -0.407 0.000 1.135 168 T CB 1.144 69.510 68.868 -0.835 0.000 0.936 168 T HN 0.164 nan 8.240 nan 0.000 0.539 169 E N 3.101 123.158 120.200 -0.238 0.000 2.268 169 E HA -0.130 3.833 4.350 -0.645 0.000 0.195 169 E C 1.138 177.545 176.600 -0.323 0.000 0.995 169 E CA 0.902 57.120 56.400 -0.303 0.000 0.836 169 E CB -0.248 29.227 29.700 -0.376 0.000 0.763 169 E HN 0.849 nan 8.360 nan 0.000 0.491 170 W N -0.155 121.038 121.300 -0.177 0.000 2.611 170 W HA -0.004 4.275 4.660 -0.634 0.000 0.251 170 W C 0.673 176.988 176.519 -0.341 0.000 1.265 170 W CA 0.342 57.559 57.345 -0.213 0.000 1.295 170 W CB -0.029 29.309 29.460 -0.203 0.000 1.129 170 W HN 0.112 nan 8.180 nan 0.000 0.630 171 Y N -0.546 119.751 120.300 -0.004 0.000 2.706 171 Y HA 0.179 4.346 4.550 -0.637 0.000 0.255 171 Y C 1.925 177.552 175.900 -0.456 0.000 1.163 171 Y CA -0.413 57.545 58.100 -0.237 0.000 1.174 171 Y CB -0.123 38.058 38.460 -0.465 0.000 1.200 171 Y HN -0.193 nan 8.280 nan 0.000 0.544 172 K N 0.980 121.289 120.400 -0.151 0.000 2.097 172 K HA -0.204 3.729 4.320 -0.645 0.000 0.206 172 K C 1.782 178.302 176.600 -0.134 0.000 1.049 172 K CA 2.168 58.354 56.287 -0.169 0.000 0.933 172 K CB -0.313 32.106 32.500 -0.134 0.000 0.717 172 K HN 0.475 nan 8.250 nan 0.000 0.442 173 F N -0.210 119.681 119.950 -0.098 0.000 2.161 173 F HA -0.092 4.051 4.527 -0.640 0.000 0.300 173 F C 1.912 177.717 175.800 0.008 0.000 1.089 173 F CA 0.902 58.855 58.000 -0.077 0.000 1.282 173 F CB -0.799 38.138 39.000 -0.105 0.000 1.010 173 F HN -0.026 nan 8.300 nan 0.000 0.485 174 A N 1.267 123.467 122.820 -1.033 0.000 1.897 174 A HA -0.058 3.875 4.320 -0.645 0.000 0.215 174 A C 2.371 179.857 177.584 -0.162 0.000 1.181 174 A CA 1.253 52.952 52.037 -0.564 0.000 0.620 174 A CB -0.707 18.057 19.000 -0.393 0.000 0.821 174 A HN 0.463 nan 8.150 nan 0.000 0.443 175 R N -0.530 119.857 120.500 -0.189 0.000 2.096 175 R HA -0.067 3.886 4.340 -0.645 0.000 0.235 175 R C 1.996 178.270 176.300 -0.043 0.000 1.127 175 R CA 1.346 57.388 56.100 -0.097 0.000 0.968 175 R CB -0.576 29.617 30.300 -0.178 0.000 0.861 175 R HN 0.389 nan 8.270 nan 0.000 0.440 176 V N 0.431 120.318 119.914 -0.046 0.000 2.295 176 V HA -0.245 3.488 4.120 -0.645 0.000 0.246 176 V C 2.202 178.322 176.094 0.044 0.000 1.049 176 V CA 1.954 64.257 62.300 0.005 0.000 1.024 176 V CB -0.373 31.452 31.823 0.004 0.000 0.648 176 V HN 0.280 nan 8.190 nan 0.000 0.447 177 S N -0.983 114.755 115.700 0.064 0.000 2.383 177 S HA -0.187 3.896 4.470 -0.645 0.000 0.227 177 S C 2.116 176.779 174.600 0.104 0.000 1.026 177 S CA 1.535 59.827 58.200 0.153 0.000 0.981 177 S CB -0.344 63.015 63.200 0.265 0.000 0.818 177 S HN 0.527 nan 8.310 nan 0.000 0.472 178 R N 1.350 121.879 120.500 0.048 0.000 2.073 178 R HA -0.106 3.847 4.340 -0.645 0.000 0.234 178 R C 2.323 178.631 176.300 0.013 0.000 1.134 178 R CA 1.518 57.624 56.100 0.010 0.000 0.952 178 R CB -0.273 30.021 30.300 -0.010 0.000 0.850 178 R HN 0.298 nan 8.270 nan 0.000 0.433 179 E N 0.354 120.569 120.200 0.026 0.000 2.077 179 E HA -0.214 3.749 4.350 -0.645 0.000 0.193 179 E C 1.832 178.459 176.600 0.046 0.000 0.989 179 E CA 1.353 57.774 56.400 0.035 0.000 0.800 179 E CB 0.050 29.778 29.700 0.047 0.000 0.746 179 E HN 0.414 nan 8.360 nan 0.000 0.452 180 Q N -0.057 119.779 119.800 0.060 0.000 2.084 180 Q HA -0.089 3.864 4.340 -0.645 0.000 0.202 180 Q C 2.125 178.145 176.000 0.034 0.000 0.978 180 Q CA 1.381 57.221 55.803 0.062 0.000 0.844 180 Q CB -0.412 28.373 28.738 0.077 0.000 0.898 180 Q HN 0.333 nan 8.270 nan 0.000 0.426 181 A N 0.884 123.717 122.820 0.022 0.000 1.930 181 A HA -0.053 3.880 4.320 -0.645 0.000 0.217 181 A C 2.358 179.923 177.584 -0.032 0.000 1.175 181 A CA 1.612 53.634 52.037 -0.026 0.000 0.627 181 A CB -1.012 17.962 19.000 -0.044 0.000 0.815 181 A HN 0.450 nan 8.150 nan 0.000 0.443 182 G N -0.146 108.645 108.800 -0.015 0.000 2.450 182 G HA2 -0.240 3.333 3.960 -0.645 0.000 0.220 182 G HA3 -0.240 3.333 3.960 -0.645 0.000 0.220 182 G C 1.592 176.488 174.900 -0.007 0.000 1.130 182 G CA 1.032 46.122 45.100 -0.016 0.000 0.760 182 G HN 0.567 nan 8.290 nan 0.000 0.557 183 K N 0.500 120.905 120.400 0.007 0.000 2.283 183 K HA 0.091 4.024 4.320 -0.645 0.000 0.202 183 K C 2.345 178.946 176.600 0.001 0.000 1.048 183 K CA 0.820 57.116 56.287 0.015 0.000 0.948 183 K CB 0.007 32.531 32.500 0.040 0.000 0.742 183 K HN 0.302 nan 8.250 nan 0.000 0.458 184 A N 0.475 123.285 122.820 -0.016 0.000 2.307 184 A HA 0.274 4.207 4.320 -0.645 0.000 0.218 184 A C 1.166 178.725 177.584 -0.041 0.000 1.228 184 A CA 0.554 52.572 52.037 -0.031 0.000 0.857 184 A CB -0.137 18.831 19.000 -0.053 0.000 0.897 184 A HN 0.353 nan 8.150 nan 0.000 0.495 185 G N -0.860 107.919 108.800 -0.034 0.000 2.160 185 G HA2 -0.217 3.356 3.960 -0.645 0.000 0.251 185 G HA3 -0.217 3.356 3.960 -0.645 0.000 0.251 185 G C -0.071 174.798 174.900 -0.052 0.000 1.008 185 G CA 0.499 45.577 45.100 -0.037 0.000 0.724 185 G HN 0.487 nan 8.290 nan 0.000 0.514 186 L N 0.287 121.470 121.223 -0.066 0.000 2.317 186 L HA 0.750 4.703 4.340 -0.645 0.000 0.281 186 L C 1.042 177.863 176.870 -0.082 0.000 1.024 186 L CA -0.483 54.304 54.840 -0.087 0.000 0.810 186 L CB 1.839 43.823 42.059 -0.126 0.000 1.240 186 L HN 0.186 nan 8.230 nan 0.000 0.427 187 G N 0.452 109.199 108.800 -0.088 0.000 2.491 187 G HA2 0.669 4.242 3.960 -0.645 0.000 0.327 187 G HA3 0.669 4.242 3.960 -0.645 0.000 0.327 187 G C -0.470 174.353 174.900 -0.129 0.000 1.189 187 G CA -0.281 44.763 45.100 -0.094 0.000 0.956 187 G HN 0.548 nan 8.290 nan 0.000 0.491 188 T N -2.950 111.512 114.554 -0.153 0.000 2.942 188 T HA 0.712 4.675 4.350 -0.645 0.000 0.289 188 T C -0.869 173.682 174.700 -0.250 0.000 1.044 188 T CA -0.947 61.027 62.100 -0.209 0.000 1.023 188 T CB 1.922 70.656 68.868 -0.223 0.000 1.123 188 T HN 0.995 nan 8.240 nan 0.000 0.512 189 V N 1.089 120.839 119.914 -0.273 0.000 2.841 189 V HA 0.610 4.343 4.120 -0.645 0.000 0.310 189 V C -1.387 174.558 176.094 -0.249 0.000 1.090 189 V CA -1.347 60.823 62.300 -0.218 0.000 0.930 189 V CB 1.717 33.511 31.823 -0.049 0.000 1.014 189 V HN 0.934 nan 8.190 nan 0.000 0.425 190 F N 4.352 124.232 119.950 -0.117 0.000 2.471 190 F HA 0.426 4.565 4.527 -0.647 0.000 0.353 190 F C 0.412 176.196 175.800 -0.025 0.000 1.113 190 F CA 0.006 57.908 58.000 -0.163 0.000 1.262 190 F CB 1.329 40.200 39.000 -0.215 0.000 1.146 190 F HN 0.228 nan 8.300 nan 0.000 0.578 191 V N 5.079 125.120 119.914 0.211 0.000 2.347 191 V HA 0.277 4.010 4.120 -0.645 0.000 0.280 191 V C -2.071 174.151 176.094 0.214 0.000 1.021 191 V CA -2.034 60.389 62.300 0.206 0.000 0.847 191 V CB 1.144 33.096 31.823 0.215 0.000 0.990 191 V HN 0.537 nan 8.190 nan 0.000 0.444 192 P HA 0.181 nan 4.420 nan 0.000 0.270 192 P C -0.443 176.951 177.300 0.156 0.000 1.223 192 P CA -0.033 63.110 63.100 0.072 0.000 0.785 192 P CB 0.561 32.226 31.700 -0.058 0.000 0.923 193 N N -0.279 118.534 118.700 0.188 0.000 2.708 193 N HA 0.171 4.524 4.740 -0.645 0.000 0.257 193 N C 0.101 175.661 175.510 0.084 0.000 1.373 193 N CA -0.446 52.703 53.050 0.165 0.000 0.843 193 N CB 1.970 40.540 38.487 0.139 0.000 1.503 193 N HN 0.082 nan 8.380 nan 0.000 0.504 194 V N -0.451 119.543 119.914 0.133 0.000 3.649 194 V HA 0.291 4.024 4.120 -0.645 0.000 0.275 194 V C 0.487 176.559 176.094 -0.037 0.000 1.281 194 V CA 0.266 62.609 62.300 0.070 0.000 1.143 194 V CB -1.126 30.766 31.823 0.116 0.000 0.892 194 V HN 0.544 nan 8.190 nan 0.000 0.441 195 Y N 2.442 122.618 120.300 -0.208 0.000 2.359 195 Y HA 0.410 4.577 4.550 -0.640 0.000 0.334 195 Y C 0.524 176.172 175.900 -0.421 0.000 1.058 195 Y CA -0.983 56.944 58.100 -0.287 0.000 1.244 195 Y CB 0.657 38.933 38.460 -0.306 0.000 1.187 195 Y HN 0.244 nan 8.280 nan 0.000 0.510 196 D N 5.365 125.551 120.400 -0.355 0.000 2.368 196 D HA -0.087 4.166 4.640 -0.645 0.000 0.268 196 D C 0.413 176.746 176.300 0.055 0.000 1.298 196 D CA 0.540 54.454 54.000 -0.143 0.000 0.938 196 D CB 0.073 40.780 40.800 -0.156 0.000 1.101 196 D HN 0.574 nan 8.370 nan 0.000 0.509 197 F N 2.218 122.274 119.950 0.177 0.000 2.293 197 F HA 0.067 4.204 4.527 -0.649 0.000 0.300 197 F C 2.504 178.281 175.800 -0.038 0.000 1.086 197 F CA 0.907 58.984 58.000 0.128 0.000 1.375 197 F CB -0.337 38.723 39.000 0.100 0.000 1.045 197 F HN 0.522 nan 8.300 nan 0.000 0.516 198 G N -1.462 107.424 108.800 0.143 0.000 2.408 198 G HA2 -0.321 3.252 3.960 -0.645 0.000 0.217 198 G HA3 -0.321 3.252 3.960 -0.645 0.000 0.217 198 G C 1.605 176.488 174.900 -0.028 0.000 1.150 198 G CA 0.593 45.698 45.100 0.008 0.000 0.776 198 G HN 0.403 nan 8.290 nan 0.000 0.542 199 Y N 0.458 120.722 120.300 -0.060 0.000 2.242 199 Y HA 0.019 4.181 4.550 -0.647 0.000 0.291 199 Y C 2.773 178.647 175.900 -0.044 0.000 1.137 199 Y CA 1.852 59.912 58.100 -0.066 0.000 1.181 199 Y CB -0.083 38.323 38.460 -0.091 0.000 0.989 199 Y HN 0.175 nan 8.280 nan 0.000 0.527 200 M N -0.200 119.503 119.600 0.172 0.000 2.159 200 M HA -0.303 3.790 4.480 -0.645 0.000 0.263 200 M C 2.072 178.186 176.300 -0.310 0.000 1.063 200 M CA 1.876 57.221 55.300 0.074 0.000 1.110 200 M CB -0.136 32.608 32.600 0.239 0.000 1.374 200 M HN 0.394 nan 8.290 nan 0.000 0.411 201 Q N -0.393 119.042 119.800 -0.608 0.000 2.084 201 Q HA -0.210 3.743 4.340 -0.645 0.000 0.202 201 Q C 1.997 177.766 176.000 -0.384 0.000 0.978 201 Q CA 1.614 56.888 55.803 -0.882 0.000 0.844 201 Q CB -0.136 28.076 28.738 -0.875 0.000 0.898 201 Q HN 0.528 nan 8.270 nan 0.000 0.426 202 R N 0.543 120.841 120.500 -0.338 0.000 2.148 202 R HA -0.109 3.844 4.340 -0.645 0.000 0.227 202 R C 2.014 178.135 176.300 -0.297 0.000 1.103 202 R CA 1.036 56.959 56.100 -0.295 0.000 0.983 202 R CB 0.046 30.137 30.300 -0.349 0.000 0.874 202 R HN 0.323 nan 8.270 nan 0.000 0.451 203 E N 0.178 120.169 120.200 -0.348 0.000 2.051 203 E HA -0.174 3.789 4.350 -0.645 0.000 0.192 203 E C 2.024 178.527 176.600 -0.162 0.000 0.991 203 E CA 1.223 57.455 56.400 -0.279 0.000 0.799 203 E CB -0.124 29.432 29.700 -0.240 0.000 0.748 203 E HN 0.377 nan 8.360 nan 0.000 0.449 204 A N 1.168 123.934 122.820 -0.091 0.000 2.019 204 A HA -0.065 3.868 4.320 -0.645 0.000 0.219 204 A C 2.204 179.879 177.584 0.151 0.000 1.164 204 A CA 1.519 53.625 52.037 0.116 0.000 0.644 204 A CB -0.341 18.923 19.000 0.439 0.000 0.805 204 A HN 0.266 nan 8.150 nan 0.000 0.449 205 A N -1.566 121.287 122.820 0.056 0.000 2.251 205 A HA 0.427 4.360 4.320 -0.645 0.000 0.209 205 A C 1.674 179.259 177.584 0.002 0.000 1.187 205 A CA 1.024 53.086 52.037 0.042 0.000 0.823 205 A CB -1.026 17.979 19.000 0.008 0.000 0.846 205 A HN 1.840 nan 8.150 nan 0.000 0.486 206 G N -0.208 108.579 108.800 -0.022 0.000 2.249 206 G HA2 -0.288 3.285 3.960 -0.645 0.000 0.273 206 G HA3 -0.288 3.285 3.960 -0.645 0.000 0.273 206 G C 0.403 175.265 174.900 -0.063 0.000 1.036 206 G CA 0.756 45.835 45.100 -0.035 0.000 0.824 206 G HN 0.653 nan 8.290 nan 0.000 0.504 207 E N -1.436 118.700 120.200 -0.106 0.000 2.364 207 E HA 0.309 4.272 4.350 -0.645 0.000 0.196 207 E C 1.120 177.627 176.600 -0.155 0.000 0.990 207 E CA 0.928 57.259 56.400 -0.116 0.000 0.886 207 E CB 0.647 30.275 29.700 -0.121 0.000 0.866 207 E HN 0.916 nan 8.360 nan 0.000 0.493 208 V N -1.908 117.866 119.914 -0.233 0.000 3.114 208 V HA 0.487 4.220 4.120 -0.645 0.000 0.308 208 V C -2.949 173.000 176.094 -0.243 0.000 1.168 208 V CA -3.131 59.004 62.300 -0.276 0.000 1.015 208 V CB 1.408 32.904 31.823 -0.545 0.000 1.050 208 V HN -0.222 nan 8.190 nan 0.000 0.433 209 P HA 0.201 nan 4.420 nan 0.000 0.264 209 P C -0.555 176.691 177.300 -0.090 0.000 1.193 209 P CA 0.239 63.220 63.100 -0.198 0.000 0.763 209 P CB 0.201 31.619 31.700 -0.470 0.000 0.810 210 K N 1.530 121.934 120.400 0.006 0.000 2.237 210 K HA 0.310 4.243 4.320 -0.645 0.000 0.270 210 K C 0.860 177.592 176.600 0.221 0.000 1.015 210 K CA -0.119 56.207 56.287 0.065 0.000 0.949 210 K CB 0.852 33.338 32.500 -0.023 0.000 0.976 210 K HN 0.344 nan 8.250 nan 0.000 0.472 211 S N 0.634 116.480 115.700 0.244 0.000 4.403 211 S HA 0.106 4.189 4.470 -0.645 0.000 0.183 211 S C 1.575 176.252 174.600 0.129 0.000 1.070 211 S CA 0.445 58.805 58.200 0.266 0.000 1.145 211 S CB -0.377 63.060 63.200 0.394 0.000 1.585 211 S HN 0.612 nan 8.310 nan 0.000 0.634 212 A N 1.704 124.587 122.820 0.105 0.000 1.972 212 A HA 0.202 4.134 4.320 -0.645 0.000 0.219 212 A C 1.612 179.075 177.584 -0.201 0.000 1.169 212 A CA 1.219 53.154 52.037 -0.170 0.000 0.635 212 A CB -0.740 17.898 19.000 -0.604 0.000 0.810 212 A HN 0.567 nan 8.150 nan 0.000 0.446 213 L N -1.363 119.689 121.223 -0.286 0.000 2.629 213 L HA 0.258 4.211 4.340 -0.645 0.000 0.230 213 L C 1.230 177.928 176.870 -0.287 0.000 1.151 213 L CA 0.419 54.876 54.840 -0.639 0.000 0.924 213 L CB -0.029 41.296 42.059 -1.222 0.000 1.137 213 L HN 0.372 nan 8.230 nan 0.000 0.457 214 A N -0.806 121.973 122.820 -0.069 0.000 2.705 214 A HA 0.321 4.254 4.320 -0.645 0.000 0.294 214 A C 0.782 178.401 177.584 0.058 0.000 1.039 214 A CA -0.243 51.820 52.037 0.042 0.000 1.005 214 A CB -0.052 18.989 19.000 0.070 0.000 1.192 214 A HN 0.232 nan 8.150 nan 0.000 0.513 215 T N 0.843 115.420 114.554 0.038 0.000 3.626 215 T HA -0.160 3.803 4.350 -0.645 0.000 0.393 215 T C -0.329 174.373 174.700 0.003 0.000 0.765 215 T CA 1.808 63.916 62.100 0.014 0.000 2.006 215 T CB -1.598 67.288 68.868 0.030 0.000 1.739 215 T HN 0.765 nan 8.240 nan 0.000 0.720 216 E N -0.940 119.254 120.200 -0.011 0.000 2.256 216 E HA 0.668 4.631 4.350 -0.645 0.000 0.268 216 E C 0.267 176.829 176.600 -0.064 0.000 0.877 216 E CA -0.643 55.749 56.400 -0.014 0.000 0.757 216 E CB 2.715 32.446 29.700 0.052 0.000 1.183 216 E HN 0.105 nan 8.360 nan 0.000 0.418 217 V N 3.434 123.266 119.914 -0.135 0.000 5.311 217 V HA 0.000 3.733 4.120 -0.645 0.000 0.119 217 V C 0.718 176.665 176.094 -0.246 0.000 1.232 217 V CA 0.138 62.344 62.300 -0.157 0.000 0.820 217 V CB -0.405 31.349 31.823 -0.116 0.000 0.965 217 V HN 0.744 nan 8.190 nan 0.000 0.675 218 I N 0.432 120.795 120.570 -0.346 0.000 2.614 218 I HA -0.114 3.669 4.170 -0.645 0.000 0.258 218 I C 1.120 177.015 176.117 -0.370 0.000 1.189 218 I CA 1.742 62.791 61.300 -0.419 0.000 1.462 218 I CB 0.180 37.873 38.000 -0.512 0.000 1.092 218 I HN 0.633 nan 8.210 nan 0.000 0.442 219 Y N 0.635 120.827 120.300 -0.181 0.000 2.636 219 Y HA 0.527 4.691 4.550 -0.644 0.000 0.260 219 Y C 0.798 176.401 175.900 -0.495 0.000 1.177 219 Y CA -0.305 57.663 58.100 -0.221 0.000 1.209 219 Y CB -0.142 38.270 38.460 -0.080 0.000 1.166 219 Y HN 0.098 nan 8.280 nan 0.000 0.531 220 G N 0.771 109.242 108.800 -0.550 0.000 2.587 220 G HA2 -0.163 3.410 3.960 -0.645 0.000 0.686 220 G HA3 -0.163 3.410 3.960 -0.645 0.000 0.686 220 G C -1.200 173.336 174.900 -0.607 0.000 1.236 220 G CA -1.239 43.161 45.100 -1.166 0.000 0.820 220 G HN 0.250 nan 8.290 nan 0.000 0.645 221 N N 0.620 119.047 118.700 -0.455 0.000 2.392 221 N HA 0.415 4.768 4.740 -0.645 0.000 0.283 221 N C 0.913 176.494 175.510 0.118 0.000 1.003 221 N CA -1.004 52.019 53.050 -0.046 0.000 0.892 221 N CB 1.199 39.711 38.487 0.042 0.000 1.193 221 N HN 0.471 nan 8.380 nan 0.000 0.487 222 N N 1.416 120.179 118.700 0.105 0.000 2.521 222 N HA -0.025 4.328 4.740 -0.645 0.000 0.188 222 N C -0.675 174.418 175.510 -0.694 0.000 1.146 222 N CA 0.909 53.852 53.050 -0.178 0.000 0.893 222 N CB 0.006 38.334 38.487 -0.265 0.000 0.975 222 N HN 0.596 nan 8.380 nan 0.000 0.451 223 H N -3.031 116.045 119.070 0.009 0.000 3.060 223 H HA 0.267 4.435 4.556 -0.647 0.000 0.330 223 H C 0.850 175.903 175.328 -0.458 0.000 1.305 223 H CA 0.039 55.954 56.048 -0.221 0.000 1.209 223 H CB 1.270 30.947 29.762 -0.142 0.000 1.913 223 H HN 0.040 nan 8.280 nan 0.000 0.534 224 G N 1.439 109.763 108.800 -0.793 0.000 2.498 224 G HA2 -0.304 3.269 3.960 -0.645 0.000 0.229 224 G HA3 -0.304 3.269 3.960 -0.645 0.000 0.229 224 G C 0.476 174.637 174.900 -1.232 0.000 1.156 224 G CA 0.549 44.871 45.100 -1.298 0.000 0.680 224 G HN 0.573 nan 8.290 nan 0.000 0.512 225 K N 1.669 121.555 120.400 -0.858 0.000 2.349 225 K HA 0.369 4.302 4.320 -0.645 0.000 0.289 225 K C 0.059 176.501 176.600 -0.263 0.000 1.064 225 K CA -0.201 55.838 56.287 -0.413 0.000 0.947 225 K CB 0.316 32.771 32.500 -0.074 0.000 1.007 225 K HN 0.130 nan 8.250 nan 0.000 0.478 226 Q N 2.757 122.429 119.800 -0.214 0.000 2.837 226 Q HA 0.054 4.007 4.340 -0.645 0.000 0.235 226 Q C -0.217 175.714 176.000 -0.114 0.000 1.348 226 Q CA -0.050 55.662 55.803 -0.151 0.000 0.990 226 Q CB 0.208 28.869 28.738 -0.128 0.000 1.570 226 Q HN 0.660 nan 8.270 nan 0.000 0.575 227 S N -0.440 115.189 115.700 -0.117 0.000 2.608 227 S HA 0.240 4.323 4.470 -0.645 0.000 0.261 227 S C 1.503 176.022 174.600 -0.134 0.000 1.314 227 S CA -0.688 57.431 58.200 -0.136 0.000 0.992 227 S CB 0.890 64.018 63.200 -0.120 0.000 0.935 227 S HN 0.559 nan 8.310 nan 0.000 0.564 228 L N 0.832 121.932 121.223 -0.205 0.000 2.129 228 L HA -0.178 3.775 4.340 -0.645 0.000 0.212 228 L C 2.286 179.108 176.870 -0.082 0.000 1.087 228 L CA 1.709 56.448 54.840 -0.168 0.000 0.757 228 L CB -0.971 40.891 42.059 -0.329 0.000 0.896 228 L HN 0.810 nan 8.230 nan 0.000 0.434 229 D N -0.137 120.223 120.400 -0.066 0.000 2.263 229 D HA -0.214 4.039 4.640 -0.645 0.000 0.208 229 D C 1.826 178.107 176.300 -0.031 0.000 0.971 229 D CA 1.226 55.209 54.000 -0.027 0.000 0.867 229 D CB -0.163 40.646 40.800 0.014 0.000 0.929 229 D HN 0.255 nan 8.370 nan 0.000 0.492 230 K N -0.521 119.850 120.400 -0.047 0.000 2.323 230 K HA 0.060 3.993 4.320 -0.645 0.000 0.197 230 K C 1.808 178.367 176.600 -0.069 0.000 1.043 230 K CA 1.083 57.336 56.287 -0.058 0.000 0.997 230 K CB 0.451 32.907 32.500 -0.074 0.000 0.807 230 K HN 0.376 nan 8.250 nan 0.000 0.497 231 T N -2.302 112.211 114.554 -0.068 0.000 3.364 231 T HA 0.028 3.991 4.350 -0.645 0.000 0.190 231 T C 1.630 176.270 174.700 -0.100 0.000 0.798 231 T CA -0.008 62.030 62.100 -0.103 0.000 1.773 231 T CB -0.909 67.896 68.868 -0.106 0.000 2.078 231 T HN -0.031 nan 8.240 nan 0.000 0.437 232 Y N 1.889 122.140 120.300 -0.081 0.000 2.128 232 Y HA 0.014 4.177 4.550 -0.646 0.000 0.284 232 Y C 2.626 178.476 175.900 -0.082 0.000 1.154 232 Y CA 1.453 59.507 58.100 -0.077 0.000 1.149 232 Y CB -0.651 37.757 38.460 -0.087 0.000 0.976 232 Y HN 0.173 nan 8.280 nan 0.000 0.505 233 L N -1.083 120.184 121.223 0.074 0.000 2.083 233 L HA -0.237 3.716 4.340 -0.645 0.000 0.209 233 L C 2.683 179.547 176.870 -0.010 0.000 1.083 233 L CA 0.969 55.814 54.840 0.008 0.000 0.752 233 L CB -0.880 41.166 42.059 -0.021 0.000 0.899 233 L HN 0.234 nan 8.230 nan 0.000 0.433 234 A N 0.185 122.993 122.820 -0.020 0.000 1.902 234 A HA -0.166 3.767 4.320 -0.645 0.000 0.217 234 A C 2.540 180.103 177.584 -0.035 0.000 1.181 234 A CA 1.786 53.804 52.037 -0.032 0.000 0.623 234 A CB -0.661 18.314 19.000 -0.042 0.000 0.818 234 A HN 0.396 nan 8.150 nan 0.000 0.443 235 A N -0.250 122.546 122.820 -0.041 0.000 1.930 235 A HA 0.219 4.152 4.320 -0.645 0.000 0.217 235 A C 2.496 180.064 177.584 -0.027 0.000 1.175 235 A CA 1.915 53.925 52.037 -0.045 0.000 0.627 235 A CB -0.974 17.981 19.000 -0.075 0.000 0.815 235 A HN 1.022 nan 8.150 nan 0.000 0.443 236 A N -0.060 122.753 122.820 -0.011 0.000 1.877 236 A HA -0.077 3.856 4.320 -0.645 0.000 0.216 236 A C 2.139 179.706 177.584 -0.029 0.000 1.186 236 A CA 1.560 53.586 52.037 -0.018 0.000 0.620 236 A CB -0.657 18.333 19.000 -0.018 0.000 0.822 236 A HN 0.472 nan 8.150 nan 0.000 0.443 237 L N -0.669 120.537 121.223 -0.028 0.000 2.141 237 L HA -0.102 3.851 4.340 -0.645 0.000 0.209 237 L C 2.689 179.542 176.870 -0.028 0.000 1.094 237 L CA 0.860 55.682 54.840 -0.030 0.000 0.763 237 L CB -0.639 41.403 42.059 -0.028 0.000 0.908 237 L HN 0.497 nan 8.230 nan 0.000 0.437 238 G N -0.476 108.307 108.800 -0.028 0.000 2.509 238 G HA2 -0.233 3.340 3.960 -0.645 0.000 0.218 238 G HA3 -0.233 3.340 3.960 -0.645 0.000 0.218 238 G C 1.665 176.549 174.900 -0.026 0.000 1.124 238 G CA 1.103 46.186 45.100 -0.028 0.000 0.776 238 G HN 0.464 nan 8.290 nan 0.000 0.547 239 T N -2.555 111.983 114.554 -0.027 0.000 2.995 239 T HA 0.275 4.238 4.350 -0.645 0.000 0.269 239 T C 2.105 176.792 174.700 -0.023 0.000 1.091 239 T CA 1.085 63.170 62.100 -0.026 0.000 1.128 239 T CB -0.210 68.641 68.868 -0.029 0.000 0.891 239 T HN 1.291 nan 8.240 nan 0.000 0.492 240 G N 1.297 110.084 108.800 -0.023 0.000 2.179 240 G HA2 -0.236 3.337 3.960 -0.645 0.000 0.260 240 G HA3 -0.236 3.337 3.960 -0.645 0.000 0.260 240 G C 0.789 175.677 174.900 -0.020 0.000 0.977 240 G CA 0.391 45.479 45.100 -0.020 0.000 0.641 240 G HN 0.520 nan 8.290 nan 0.000 0.533 241 K N -0.404 119.982 120.400 -0.025 0.000 2.402 241 K HA 0.452 4.385 4.320 -0.645 0.000 0.204 241 K C 0.310 176.889 176.600 -0.035 0.000 1.056 241 K CA 0.226 56.498 56.287 -0.026 0.000 1.069 241 K CB 1.571 34.056 32.500 -0.025 0.000 0.888 241 K HN 0.340 nan 8.250 nan 0.000 0.546 242 V N 1.777 121.668 119.914 -0.039 0.000 2.604 242 V HA 0.391 4.124 4.120 -0.645 0.000 0.305 242 V C -0.071 175.996 176.094 -0.045 0.000 1.043 242 V CA -0.812 61.459 62.300 -0.047 0.000 0.888 242 V CB 1.896 33.687 31.823 -0.053 0.000 0.995 242 V HN 0.272 nan 8.190 nan 0.000 0.429 243 T N 2.217 116.741 114.554 -0.051 0.000 2.907 243 T HA 0.840 4.803 4.350 -0.645 0.000 0.292 243 T C -0.900 173.762 174.700 -0.063 0.000 1.043 243 T CA -0.660 61.407 62.100 -0.054 0.000 1.003 243 T CB 1.919 70.754 68.868 -0.056 0.000 1.084 243 T HN 0.377 nan 8.240 nan 0.000 0.483 244 I N 1.656 122.187 120.570 -0.065 0.000 2.447 244 I HA 0.343 4.125 4.170 -0.645 0.000 0.287 244 I C -0.396 175.665 176.117 -0.094 0.000 1.023 244 I CA -0.804 60.454 61.300 -0.070 0.000 1.083 244 I CB 2.233 40.205 38.000 -0.047 0.000 1.245 244 I HN 0.588 nan 8.210 nan 0.000 0.434 245 Q N 4.677 124.390 119.800 -0.146 0.000 2.333 245 Q HA 0.409 4.362 4.340 -0.645 0.000 0.265 245 Q C -0.206 175.724 176.000 -0.116 0.000 0.989 245 Q CA -0.683 54.972 55.803 -0.247 0.000 0.842 245 Q CB 2.474 30.847 28.738 -0.608 0.000 1.262 245 Q HN 0.739 nan 8.270 nan 0.000 0.451 246 T N -1.177 113.389 114.554 0.020 0.000 2.927 246 T HA 0.464 4.427 4.350 -0.645 0.000 0.281 246 T C 0.684 175.546 174.700 0.270 0.000 0.998 246 T CA -0.699 61.468 62.100 0.112 0.000 1.019 246 T CB 0.536 69.428 68.868 0.040 0.000 1.061 246 T HN 0.732 nan 8.240 nan 0.000 0.518 247 L N -0.267 121.068 121.223 0.187 0.000 3.843 247 L HA -0.166 3.787 4.340 -0.645 0.000 0.411 247 L C -0.723 176.206 176.870 0.099 0.000 1.205 247 L CA 0.485 55.416 54.840 0.152 0.000 0.945 247 L CB -2.200 39.899 42.059 0.067 0.000 1.929 247 L HN 0.809 nan 8.230 nan 0.000 0.934 248 H N -0.138 118.964 119.070 0.053 0.000 2.638 248 H HA 0.493 4.662 4.556 -0.645 0.000 0.317 248 H C 0.020 175.374 175.328 0.043 0.000 1.006 248 H CA -0.161 55.910 56.048 0.038 0.000 1.222 248 H CB 1.334 31.109 29.762 0.021 0.000 1.419 248 H HN 0.180 nan 8.280 nan 0.000 0.489 249 Q N 3.418 123.281 119.800 0.105 0.000 2.307 249 Q HA 0.425 4.378 4.340 -0.645 0.000 0.262 249 Q C -0.976 175.059 176.000 0.060 0.000 0.961 249 Q CA -0.979 54.873 55.803 0.083 0.000 0.882 249 Q CB 1.283 30.070 28.738 0.083 0.000 1.264 249 Q HN 0.422 nan 8.270 nan 0.000 0.446 250 V N 5.342 125.285 119.914 0.049 0.000 2.508 250 V HA 0.069 3.802 4.120 -0.645 0.000 0.281 250 V C 0.668 176.773 176.094 0.018 0.000 1.041 250 V CA 0.028 62.347 62.300 0.032 0.000 1.016 250 V CB 1.114 32.948 31.823 0.019 0.000 0.984 250 V HN 0.825 nan 8.190 nan 0.000 0.478 251 K N 2.279 122.688 120.400 0.015 0.000 2.306 251 K HA 0.177 4.110 4.320 -0.645 0.000 0.200 251 K C 0.809 177.407 176.600 -0.003 0.000 1.083 251 K CA 0.783 57.077 56.287 0.011 0.000 0.959 251 K CB 0.484 32.994 32.500 0.016 0.000 0.994 251 K HN 0.821 nan 8.250 nan 0.000 0.492 252 T N -1.186 113.364 114.554 -0.007 0.000 2.906 252 T HA 0.747 4.710 4.350 -0.645 0.000 0.295 252 T C -0.347 174.338 174.700 -0.025 0.000 1.061 252 T CA -0.809 61.277 62.100 -0.023 0.000 1.000 252 T CB 1.824 70.683 68.868 -0.016 0.000 1.103 252 T HN -0.056 nan 8.240 nan 0.000 0.486 253 I N 1.972 122.515 120.570 -0.046 0.000 2.533 253 I HA 0.621 4.404 4.170 -0.645 0.000 0.290 253 I C -0.189 175.909 176.117 -0.031 0.000 1.056 253 I CA -1.075 60.200 61.300 -0.041 0.000 1.057 253 I CB 2.197 40.135 38.000 -0.103 0.000 1.240 253 I HN 0.853 nan 8.210 nan 0.000 0.423 254 R N 4.205 124.719 120.500 0.025 0.000 2.808 254 R HA 0.565 4.518 4.340 -0.645 0.000 0.272 254 R C -1.345 174.995 176.300 0.068 0.000 0.995 254 R CA -1.002 55.111 56.100 0.022 0.000 0.917 254 R CB 1.892 32.195 30.300 0.005 0.000 1.217 254 R HN 0.559 nan 8.270 nan 0.000 0.471 255 Q N 1.990 121.794 119.800 0.007 0.000 2.303 255 Q HA 0.197 4.150 4.340 -0.645 0.000 0.257 255 Q C -0.461 175.464 176.000 -0.125 0.000 0.941 255 Q CA -0.588 55.128 55.803 -0.145 0.000 0.931 255 Q CB 1.435 30.136 28.738 -0.061 0.000 1.215 255 Q HN 0.760 nan 8.270 nan 0.000 0.437 256 T N 1.098 115.544 114.554 -0.180 0.000 2.795 256 T HA 0.085 4.048 4.350 -0.645 0.000 0.314 256 T C 0.703 175.341 174.700 -0.103 0.000 1.069 256 T CA -0.286 61.747 62.100 -0.112 0.000 1.071 256 T CB 0.601 69.403 68.868 -0.109 0.000 0.988 256 T HN 0.704 nan 8.240 nan 0.000 0.543 257 K N 0.724 121.082 120.400 -0.071 0.000 2.585 257 K HA -0.045 3.888 4.320 -0.645 0.000 0.194 257 K C 1.138 177.696 176.600 -0.070 0.000 1.037 257 K CA 1.112 57.364 56.287 -0.059 0.000 0.964 257 K CB -0.106 32.369 32.500 -0.043 0.000 0.787 257 K HN 0.759 nan 8.250 nan 0.000 0.488 258 D N -1.980 118.363 120.400 -0.094 0.000 2.540 258 D HA 0.085 4.338 4.640 -0.645 0.000 0.229 258 D C 0.948 177.174 176.300 -0.124 0.000 1.250 258 D CA 0.443 54.385 54.000 -0.096 0.000 0.817 258 D CB 0.844 41.589 40.800 -0.092 0.000 1.060 258 D HN 0.165 nan 8.370 nan 0.000 0.508 259 G N 0.167 108.866 108.800 -0.169 0.000 2.232 259 G HA2 -0.181 3.392 3.960 -0.645 0.000 0.226 259 G HA3 -0.181 3.392 3.960 -0.645 0.000 0.226 259 G C 0.714 175.361 174.900 -0.422 0.000 0.996 259 G CA -0.039 44.927 45.100 -0.224 0.000 0.626 259 G HN 0.724 nan 8.290 nan 0.000 0.509 260 G N -0.845 107.726 108.800 -0.380 0.000 2.535 260 G HA2 0.580 4.153 3.960 -0.645 0.000 0.282 260 G HA3 0.580 4.153 3.960 -0.645 0.000 0.282 260 G C -0.652 173.806 174.900 -0.737 0.000 1.350 260 G CA -0.610 44.235 45.100 -0.425 0.000 1.039 260 G HN 0.397 nan 8.290 nan 0.000 0.509 261 Y N -1.210 119.077 120.300 -0.021 0.000 2.462 261 Y HA 0.618 4.781 4.550 -0.645 0.000 0.346 261 Y C 0.415 176.310 175.900 -0.007 0.000 0.976 261 Y CA -0.669 57.409 58.100 -0.037 0.000 1.044 261 Y CB 2.388 40.806 38.460 -0.070 0.000 1.230 261 Y HN 0.692 nan 8.280 nan 0.000 0.455 262 A N 3.845 126.736 122.820 0.118 0.000 2.365 262 A HA 0.925 4.858 4.320 -0.645 0.000 0.318 262 A C -1.534 176.090 177.584 0.066 0.000 1.091 262 A CA -0.698 51.385 52.037 0.077 0.000 0.763 262 A CB 0.862 19.886 19.000 0.040 0.000 1.248 262 A HN 0.743 nan 8.150 nan 0.000 0.442 263 L N 1.279 122.534 121.223 0.054 0.000 2.381 263 L HA 0.642 4.595 4.340 -0.645 0.000 0.268 263 L C 0.137 177.027 176.870 0.034 0.000 0.997 263 L CA -0.810 54.053 54.840 0.037 0.000 0.818 263 L CB 2.551 44.632 42.059 0.037 0.000 1.310 263 L HN 0.790 nan 8.230 nan 0.000 0.416 264 T N -0.446 114.123 114.554 0.025 0.000 2.744 264 T HA 0.667 4.630 4.350 -0.645 0.000 0.291 264 T C -0.393 174.324 174.700 0.030 0.000 0.957 264 T CA -0.666 61.449 62.100 0.025 0.000 1.002 264 T CB 1.219 70.096 68.868 0.016 0.000 0.919 264 T HN 0.236 nan 8.240 nan 0.000 0.468 265 V N 3.453 123.391 119.914 0.040 0.000 2.487 265 V HA 0.429 4.162 4.120 -0.645 0.000 0.298 265 V C -0.029 176.077 176.094 0.020 0.000 1.028 265 V CA -0.930 61.403 62.300 0.054 0.000 0.860 265 V CB 1.581 33.473 31.823 0.114 0.000 0.991 265 V HN 0.929 nan 8.190 nan 0.000 0.427 266 E N 3.213 123.409 120.200 -0.008 0.000 2.197 266 E HA 0.391 4.354 4.350 -0.645 0.000 0.281 266 E C -0.658 175.850 176.600 -0.155 0.000 0.995 266 E CA -0.418 55.946 56.400 -0.059 0.000 0.808 266 E CB 2.083 31.760 29.700 -0.039 0.000 1.093 266 E HN 0.652 nan 8.360 nan 0.000 0.394 267 Q N 3.400 123.056 119.800 -0.240 0.000 2.307 267 Q HA 0.289 4.242 4.340 -0.645 0.000 0.262 267 Q C -1.093 174.787 176.000 -0.199 0.000 0.961 267 Q CA -0.414 55.146 55.803 -0.405 0.000 0.882 267 Q CB 0.901 29.321 28.738 -0.530 0.000 1.264 267 Q HN 0.362 nan 8.270 nan 0.000 0.446 268 K N 1.855 122.167 120.400 -0.147 0.000 2.395 268 K HA 0.332 4.265 4.320 -0.645 0.000 0.245 268 K C -1.112 175.455 176.600 -0.056 0.000 1.017 268 K CA -0.905 55.332 56.287 -0.083 0.000 0.852 268 K CB 1.234 33.693 32.500 -0.067 0.000 1.311 268 K HN 0.717 nan 8.250 nan 0.000 0.452 269 D N -1.347 119.030 120.400 -0.038 0.000 2.478 269 D HA 0.031 4.284 4.640 -0.645 0.000 0.263 269 D C 0.896 177.180 176.300 -0.027 0.000 1.153 269 D CA -0.511 53.471 54.000 -0.029 0.000 1.038 269 D CB 0.227 41.017 40.800 -0.017 0.000 1.120 269 D HN 0.567 nan 8.370 nan 0.000 0.564 270 T N -3.635 110.880 114.554 -0.065 0.000 3.025 270 T HA -0.115 3.848 4.350 -0.645 0.000 0.270 270 T C 0.594 175.228 174.700 -0.110 0.000 1.126 270 T CA 0.810 62.791 62.100 -0.198 0.000 1.105 270 T CB -0.302 68.423 68.868 -0.237 0.000 0.884 270 T HN 0.327 nan 8.240 nan 0.000 0.522 271 D N 1.059 121.494 120.400 0.058 0.000 2.339 271 D HA 0.232 4.485 4.640 -0.645 0.000 0.217 271 D C 1.695 178.144 176.300 0.249 0.000 1.050 271 D CA 0.752 54.843 54.000 0.152 0.000 0.856 271 D CB 0.040 40.896 40.800 0.094 0.000 0.922 271 D HN 0.618 nan 8.370 nan 0.000 0.518 272 G N 1.838 110.742 108.800 0.173 0.000 2.143 272 G HA2 -0.303 3.270 3.960 -0.645 0.000 0.249 272 G HA3 -0.303 3.270 3.960 -0.645 0.000 0.249 272 G C 0.408 175.230 174.900 -0.129 0.000 0.981 272 G CA 0.103 45.129 45.100 -0.123 0.000 0.665 272 G HN 0.357 nan 8.290 nan 0.000 0.528 273 K N 0.372 120.742 120.400 -0.050 0.000 2.322 273 K HA 0.500 4.433 4.320 -0.645 0.000 0.283 273 K C 0.436 176.999 176.600 -0.062 0.000 1.042 273 K CA -0.916 55.340 56.287 -0.053 0.000 0.958 273 K CB 0.392 32.876 32.500 -0.026 0.000 0.984 273 K HN 0.162 nan 8.250 nan 0.000 0.473 274 L N 6.602 127.785 121.223 -0.067 0.000 2.433 274 L HA 0.050 4.003 4.340 -0.645 0.000 0.275 274 L C 0.455 177.293 176.870 -0.054 0.000 1.128 274 L CA 0.582 55.383 54.840 -0.065 0.000 0.875 274 L CB 0.329 42.352 42.059 -0.059 0.000 1.171 274 L HN 0.810 nan 8.230 nan 0.000 0.463 275 L N 4.942 126.127 121.223 -0.063 0.000 2.253 275 L HA 0.457 4.410 4.340 -0.645 0.000 0.205 275 L C 0.775 177.616 176.870 -0.048 0.000 1.078 275 L CA 0.558 55.366 54.840 -0.052 0.000 0.805 275 L CB -0.347 41.677 42.059 -0.059 0.000 0.963 275 L HN 0.793 nan 8.230 nan 0.000 0.459 276 A N -0.999 121.784 122.820 -0.062 0.000 2.567 276 A HA 0.624 4.557 4.320 -0.645 0.000 0.291 276 A C -1.026 176.528 177.584 -0.051 0.000 1.048 276 A CA -0.406 51.604 52.037 -0.045 0.000 0.661 276 A CB 1.111 20.092 19.000 -0.032 0.000 1.288 276 A HN -0.104 nan 8.150 nan 0.000 0.424 277 T N 2.048 116.587 114.554 -0.026 0.000 2.840 277 T HA 0.592 4.555 4.350 -0.645 0.000 0.287 277 T C -0.599 174.104 174.700 0.005 0.000 0.991 277 T CA -0.526 61.565 62.100 -0.015 0.000 0.964 277 T CB 0.986 69.848 68.868 -0.010 0.000 0.954 277 T HN 0.732 nan 8.240 nan 0.000 0.438 278 K N 1.794 122.208 120.400 0.022 0.000 2.340 278 K HA 0.679 4.612 4.320 -0.645 0.000 0.244 278 K C -0.918 175.708 176.600 0.044 0.000 0.973 278 K CA -1.211 55.099 56.287 0.039 0.000 0.828 278 K CB 2.099 34.634 32.500 0.059 0.000 1.226 278 K HN 0.212 nan 8.250 nan 0.000 0.437 279 E N 1.796 122.021 120.200 0.042 0.000 2.134 279 E HA 0.348 4.311 4.350 -0.645 0.000 0.278 279 E C -0.749 175.882 176.600 0.052 0.000 0.959 279 E CA -0.473 55.952 56.400 0.042 0.000 0.783 279 E CB 1.353 31.075 29.700 0.036 0.000 1.095 279 E HN 0.470 nan 8.360 nan 0.000 0.399 280 I N 2.393 122.995 120.570 0.054 0.000 2.447 280 I HA 0.133 3.916 4.170 -0.645 0.000 0.287 280 I C 0.162 176.319 176.117 0.066 0.000 1.023 280 I CA -0.556 60.776 61.300 0.054 0.000 1.083 280 I CB 1.727 39.751 38.000 0.040 0.000 1.245 280 I HN 0.343 nan 8.210 nan 0.000 0.434 281 S N 5.264 121.020 115.700 0.093 0.000 2.638 281 S HA 0.876 4.959 4.470 -0.645 0.000 0.298 281 S C -0.358 174.322 174.600 0.133 0.000 1.111 281 S CA -0.600 57.683 58.200 0.139 0.000 1.027 281 S CB 2.138 65.444 63.200 0.177 0.000 1.064 281 S HN 0.858 nan 8.310 nan 0.000 0.525 282 C N 0.344 119.744 119.300 0.167 0.000 3.320 282 C HA 0.698 4.771 4.460 -0.645 0.000 0.335 282 C C 0.949 176.052 174.990 0.188 0.000 1.430 282 C CA -0.820 58.246 59.018 0.080 0.000 1.271 282 C CB 0.984 28.745 27.740 0.036 0.000 1.609 282 C HN 1.164 nan 8.230 nan 0.000 0.457 283 R N -0.691 119.864 120.500 0.091 0.000 2.087 283 R HA 0.286 4.239 4.340 -0.645 0.000 0.216 283 R C -0.438 175.727 176.300 -0.225 0.000 1.114 283 R CA 0.666 56.678 56.100 -0.147 0.000 1.002 283 R CB 0.089 30.150 30.300 -0.399 0.000 0.903 283 R HN 0.778 nan 8.270 nan 0.000 0.445 284 Y N 0.642 121.089 120.300 0.245 0.000 2.352 284 Y HA 0.418 4.581 4.550 -0.645 0.000 0.339 284 Y C -0.814 175.205 175.900 0.198 0.000 0.992 284 Y CA -1.276 56.974 58.100 0.250 0.000 1.100 284 Y CB 1.883 40.588 38.460 0.409 0.000 1.192 284 Y HN -0.039 nan 8.280 nan 0.000 0.458 285 L N 4.771 126.045 121.223 0.086 0.000 2.349 285 L HA 0.616 4.569 4.340 -0.645 0.000 0.278 285 L C -1.866 174.916 176.870 -0.146 0.000 0.996 285 L CA -0.882 53.942 54.840 -0.026 0.000 0.825 285 L CB 0.319 42.202 42.059 -0.293 0.000 1.243 285 L HN 0.453 nan 8.230 nan 0.000 0.412 286 F N 5.627 125.629 119.950 0.087 0.000 2.444 286 F HA 0.529 4.668 4.527 -0.645 0.000 0.342 286 F C -0.474 175.333 175.800 0.011 0.000 1.121 286 F CA -0.725 57.333 58.000 0.097 0.000 0.997 286 F CB 1.582 40.629 39.000 0.078 0.000 1.130 286 F HN 0.190 nan 8.300 nan 0.000 0.454 287 L N 2.900 124.202 121.223 0.131 0.000 2.264 287 L HA 0.557 4.510 4.340 -0.645 0.000 0.289 287 L C 0.711 177.624 176.870 0.071 0.000 1.044 287 L CA 0.024 54.897 54.840 0.056 0.000 0.807 287 L CB 1.355 43.405 42.059 -0.015 0.000 1.192 287 L HN 0.807 nan 8.230 nan 0.000 0.425 288 G N 1.877 110.706 108.800 0.049 0.000 4.683 288 G HA2 0.381 3.954 3.960 -0.645 0.000 0.273 288 G HA3 0.381 3.954 3.960 -0.645 0.000 0.273 288 G C 0.628 175.537 174.900 0.014 0.000 1.065 288 G CA 0.406 45.526 45.100 0.033 0.000 0.837 288 G HN 0.691 nan 8.290 nan 0.000 0.526 289 A N 0.074 122.897 122.820 0.005 0.000 2.276 289 A HA 0.598 4.531 4.320 -0.645 0.000 0.212 289 A C 1.522 179.104 177.584 -0.003 0.000 1.230 289 A CA 0.972 53.003 52.037 -0.010 0.000 0.844 289 A CB -0.579 18.407 19.000 -0.025 0.000 0.860 289 A HN 1.902 nan 8.150 nan 0.000 0.486 290 G N -1.349 107.465 108.800 0.023 0.000 2.756 290 G HA2 -0.078 3.495 3.960 -0.645 0.000 0.678 290 G HA3 -0.078 3.495 3.960 -0.645 0.000 0.678 290 G C 0.792 175.724 174.900 0.053 0.000 1.349 290 G CA 0.245 45.377 45.100 0.054 0.000 0.847 290 G HN 1.041 nan 8.290 nan 0.000 0.548 291 S N -0.952 114.817 115.700 0.114 0.000 2.374 291 S HA -0.122 3.961 4.470 -0.645 0.000 0.227 291 S C 2.507 177.129 174.600 0.036 0.000 1.037 291 S CA 2.355 60.653 58.200 0.163 0.000 1.024 291 S CB -0.371 63.031 63.200 0.337 0.000 0.861 291 S HN 0.741 nan 8.310 nan 0.000 0.456 292 L N 0.293 121.528 121.223 0.019 0.000 2.068 292 L HA 0.147 4.100 4.340 -0.645 0.000 0.204 292 L C 2.998 179.738 176.870 -0.216 0.000 1.076 292 L CA 1.131 55.868 54.840 -0.172 0.000 0.753 292 L CB -1.356 40.732 42.059 0.049 0.000 0.910 292 L HN 0.470 nan 8.230 nan 0.000 0.439 293 G N -0.423 108.321 108.800 -0.093 0.000 2.421 293 G HA2 -0.217 3.356 3.960 -0.645 0.000 0.216 293 G HA3 -0.217 3.356 3.960 -0.645 0.000 0.216 293 G C 1.752 176.595 174.900 -0.095 0.000 1.171 293 G CA 0.936 45.987 45.100 -0.083 0.000 0.775 293 G HN 0.304 nan 8.290 nan 0.000 0.543 294 S N 0.277 115.928 115.700 -0.080 0.000 2.368 294 S HA -0.091 3.992 4.470 -0.645 0.000 0.224 294 S C 2.572 177.106 174.600 -0.110 0.000 1.029 294 S CA 1.673 59.829 58.200 -0.073 0.000 0.988 294 S CB -0.422 62.758 63.200 -0.035 0.000 0.838 294 S HN 0.445 nan 8.310 nan 0.000 0.462 295 T N 1.731 116.185 114.554 -0.168 0.000 2.746 295 T HA -0.123 3.840 4.350 -0.645 0.000 0.267 295 T C 1.810 176.373 174.700 -0.229 0.000 1.039 295 T CA 1.433 63.404 62.100 -0.215 0.000 1.142 295 T CB -0.284 68.355 68.868 -0.381 0.000 0.866 295 T HN 0.564 nan 8.240 nan 0.000 0.444 296 E N 0.734 120.771 120.200 -0.273 0.000 2.077 296 E HA -0.100 3.863 4.350 -0.645 0.000 0.193 296 E C 2.141 178.687 176.600 -0.089 0.000 0.989 296 E CA 0.822 57.130 56.400 -0.152 0.000 0.800 296 E CB -0.255 29.379 29.700 -0.110 0.000 0.746 296 E HN 0.422 nan 8.360 nan 0.000 0.452 297 L N 0.492 121.656 121.223 -0.097 0.000 2.046 297 L HA -0.208 3.745 4.340 -0.645 0.000 0.208 297 L C 2.526 179.323 176.870 -0.123 0.000 1.077 297 L CA 0.964 55.747 54.840 -0.094 0.000 0.747 297 L CB -0.264 41.743 42.059 -0.086 0.000 0.896 297 L HN 0.290 nan 8.230 nan 0.000 0.432 298 L N -1.497 119.655 121.223 -0.118 0.000 2.072 298 L HA -0.139 3.814 4.340 -0.645 0.000 0.205 298 L C 2.458 179.260 176.870 -0.113 0.000 1.079 298 L CA 0.586 55.356 54.840 -0.116 0.000 0.752 298 L CB -0.438 41.567 42.059 -0.089 0.000 0.906 298 L HN 0.050 nan 8.230 nan 0.000 0.436 299 V N 0.099 119.956 119.914 -0.094 0.000 2.427 299 V HA -0.262 3.471 4.120 -0.645 0.000 0.248 299 V C 2.670 178.600 176.094 -0.272 0.000 1.051 299 V CA 1.738 63.991 62.300 -0.078 0.000 1.048 299 V CB -0.683 31.163 31.823 0.039 0.000 0.666 299 V HN 0.463 nan 8.190 nan 0.000 0.456 300 R N 0.551 120.831 120.500 -0.367 0.000 2.066 300 R HA -0.144 3.809 4.340 -0.645 0.000 0.232 300 R C 2.331 178.331 176.300 -0.501 0.000 1.131 300 R CA 1.714 57.362 56.100 -0.753 0.000 0.955 300 R CB -0.491 29.589 30.300 -0.366 0.000 0.851 300 R HN 0.438 nan 8.270 nan 0.000 0.432 301 A N 1.420 124.077 122.820 -0.272 0.000 1.908 301 A HA -0.214 3.719 4.320 -0.645 0.000 0.218 301 A C 2.261 179.755 177.584 -0.150 0.000 1.181 301 A CA 1.593 53.519 52.037 -0.185 0.000 0.627 301 A CB -0.651 18.253 19.000 -0.160 0.000 0.818 301 A HN 0.459 nan 8.150 nan 0.000 0.445 302 R N -0.432 119.985 120.500 -0.138 0.000 2.061 302 R HA -0.161 3.792 4.340 -0.645 0.000 0.230 302 R C 1.343 177.597 176.300 -0.076 0.000 1.140 302 R CA 1.935 57.995 56.100 -0.067 0.000 0.940 302 R CB -0.395 29.885 30.300 -0.033 0.000 0.839 302 R HN 0.403 nan 8.270 nan 0.000 0.429 303 D N -0.488 119.824 120.400 -0.147 0.000 2.264 303 D HA -0.094 4.159 4.640 -0.645 0.000 0.208 303 D C 1.545 177.805 176.300 -0.067 0.000 0.966 303 D CA 1.687 55.636 54.000 -0.085 0.000 0.864 303 D CB 0.002 40.798 40.800 -0.007 0.000 0.933 303 D HN 0.475 nan 8.370 nan 0.000 0.499 304 T N -3.871 110.587 114.554 -0.160 0.000 3.086 304 T HA 0.352 4.315 4.350 -0.645 0.000 0.250 304 T C 1.630 176.312 174.700 -0.031 0.000 1.074 304 T CA 0.437 62.499 62.100 -0.064 0.000 0.988 304 T CB 0.447 69.262 68.868 -0.088 0.000 0.988 304 T HN 0.160 nan 8.240 nan 0.000 0.530 305 G N 1.530 110.310 108.800 -0.034 0.000 2.143 305 G HA2 -0.337 3.236 3.960 -0.645 0.000 0.249 305 G HA3 -0.337 3.236 3.960 -0.645 0.000 0.249 305 G C 0.942 175.842 174.900 -0.001 0.000 0.981 305 G CA 0.896 45.993 45.100 -0.005 0.000 0.665 305 G HN 0.921 nan 8.290 nan 0.000 0.528 306 T N -1.978 112.561 114.554 -0.025 0.000 3.043 306 T HA 0.454 4.417 4.350 -0.645 0.000 0.263 306 T C 1.109 175.802 174.700 -0.012 0.000 1.094 306 T CA 1.035 63.123 62.100 -0.019 0.000 1.127 306 T CB 0.226 69.071 68.868 -0.039 0.000 0.905 306 T HN 0.570 nan 8.240 nan 0.000 0.490 307 L N 1.784 122.999 121.223 -0.013 0.000 2.551 307 L HA 0.337 4.290 4.340 -0.645 0.000 0.248 307 L C -2.011 174.952 176.870 0.155 0.000 1.509 307 L CA -1.775 53.076 54.840 0.018 0.000 0.842 307 L CB 1.936 43.860 42.059 -0.225 0.000 1.087 307 L HN -0.062 nan 8.230 nan 0.000 0.512 308 P HA -0.101 nan 4.420 nan 0.000 0.225 308 P C 0.621 177.991 177.300 0.116 0.000 1.148 308 P CA 1.105 64.271 63.100 0.110 0.000 0.779 308 P CB 0.234 31.977 31.700 0.071 0.000 0.780 309 N N -0.490 118.322 118.700 0.186 0.000 2.383 309 N HA 0.085 4.438 4.740 -0.645 0.000 0.192 309 N C 0.627 176.196 175.510 0.099 0.000 1.141 309 N CA 0.091 53.150 53.050 0.016 0.000 0.851 309 N CB -0.237 38.047 38.487 -0.340 0.000 0.976 309 N HN 0.271 nan 8.380 nan 0.000 0.465 310 L N 1.769 123.132 121.223 0.233 0.000 2.426 310 L HA 0.049 4.002 4.340 -0.645 0.000 0.271 310 L C 0.883 177.800 176.870 0.080 0.000 1.169 310 L CA -0.553 54.389 54.840 0.170 0.000 0.836 310 L CB 0.257 42.387 42.059 0.118 0.000 1.112 310 L HN 0.173 nan 8.230 nan 0.000 0.465 311 N N -0.021 118.715 118.700 0.060 0.000 2.364 311 N HA 0.042 4.395 4.740 -0.645 0.000 0.264 311 N C 0.708 176.243 175.510 0.042 0.000 1.263 311 N CA -0.175 52.899 53.050 0.040 0.000 0.959 311 N CB 0.515 39.020 38.487 0.031 0.000 1.204 311 N HN 0.538 nan 8.380 nan 0.000 0.550 312 S N -1.827 113.895 115.700 0.037 0.000 2.515 312 S HA -0.045 4.038 4.470 -0.645 0.000 0.231 312 S C 0.930 175.559 174.600 0.049 0.000 0.987 312 S CA 0.298 58.523 58.200 0.041 0.000 0.936 312 S CB -0.368 62.853 63.200 0.035 0.000 0.766 312 S HN 0.567 nan 8.310 nan 0.000 0.528 313 E N 1.308 121.536 120.200 0.047 0.000 2.285 313 E HA 0.116 4.079 4.350 -0.645 0.000 0.194 313 E C 0.241 176.881 176.600 0.067 0.000 0.997 313 E CA 0.122 56.554 56.400 0.053 0.000 0.845 313 E CB -0.241 29.485 29.700 0.043 0.000 0.782 313 E HN 0.386 nan 8.360 nan 0.000 0.491 314 V N 1.195 121.145 119.914 0.060 0.000 2.493 314 V HA 0.170 3.903 4.120 -0.645 0.000 0.292 314 V C 1.484 177.632 176.094 0.090 0.000 1.016 314 V CA 1.345 63.681 62.300 0.061 0.000 1.097 314 V CB 0.371 32.217 31.823 0.038 0.000 0.947 314 V HN 0.530 nan 8.190 nan 0.000 0.479 315 G N 3.833 112.710 108.800 0.128 0.000 2.232 315 G HA2 -0.092 3.481 3.960 -0.645 0.000 0.226 315 G HA3 -0.092 3.481 3.960 -0.645 0.000 0.226 315 G C 0.393 175.443 174.900 0.251 0.000 0.996 315 G CA 0.190 45.418 45.100 0.213 0.000 0.626 315 G HN 1.349 nan 8.290 nan 0.000 0.509 316 A N -0.247 122.679 122.820 0.177 0.000 2.242 316 A HA 0.812 4.745 4.320 -0.645 0.000 0.304 316 A C 1.922 179.618 177.584 0.186 0.000 1.100 316 A CA 1.100 53.233 52.037 0.161 0.000 0.860 316 A CB 0.261 19.325 19.000 0.107 0.000 1.168 316 A HN 2.273 nan 8.150 nan 0.000 0.503 317 G N -2.222 106.679 108.800 0.167 0.000 2.221 317 G HA2 -0.245 3.328 3.960 -0.645 0.000 0.265 317 G HA3 -0.245 3.328 3.960 -0.645 0.000 0.265 317 G C -0.097 174.917 174.900 0.191 0.000 1.041 317 G CA 0.660 45.850 45.100 0.150 0.000 0.807 317 G HN 1.274 nan 8.290 nan 0.000 0.502 318 W N 0.567 121.905 121.300 0.064 0.000 2.316 318 W HA 0.587 4.859 4.660 -0.646 0.000 0.321 318 W C 0.502 177.015 176.519 -0.010 0.000 1.203 318 W CA 0.422 57.786 57.345 0.032 0.000 1.214 318 W CB 1.377 30.816 29.460 -0.035 0.000 1.169 318 W HN 0.622 nan 8.180 nan 0.000 0.561 319 G N 5.354 113.524 108.800 -1.050 0.000 2.706 319 G HA2 0.386 3.959 3.960 -0.645 0.000 0.297 319 G HA3 0.386 3.959 3.960 -0.645 0.000 0.297 319 G C -2.731 171.192 174.900 -1.628 0.000 1.403 319 G CA -1.237 43.227 45.100 -1.060 0.000 0.954 319 G HN 0.298 nan 8.290 nan 0.000 0.500 320 P HA 0.079 nan 4.420 nan 0.000 0.249 320 P C 0.437 177.482 177.300 -0.426 0.000 1.544 320 P CA -0.330 62.240 63.100 -0.883 0.000 0.932 320 P CB 0.016 31.292 31.700 -0.707 0.000 1.524 321 N N 0.932 119.436 118.700 -0.326 0.000 2.725 321 N HA -0.199 4.153 4.740 -0.645 0.000 0.249 321 N C 0.926 176.422 175.510 -0.024 0.000 1.103 321 N CA 1.340 54.332 53.050 -0.095 0.000 0.707 321 N CB -2.012 36.496 38.487 0.035 0.000 1.043 321 N HN 0.382 nan 8.380 nan 0.000 0.553 322 G N -0.720 108.041 108.800 -0.064 0.000 2.258 322 G HA2 -0.384 3.189 3.960 -0.645 0.000 0.274 322 G HA3 -0.384 3.189 3.960 -0.645 0.000 0.274 322 G C -0.003 174.887 174.900 -0.016 0.000 1.021 322 G CA 0.441 45.549 45.100 0.013 0.000 0.798 322 G HN 0.800 nan 8.290 nan 0.000 0.507 323 N N 0.105 118.707 118.700 -0.164 0.000 2.440 323 N HA 0.353 4.706 4.740 -0.645 0.000 0.265 323 N C -0.094 175.266 175.510 -0.249 0.000 1.239 323 N CA 0.092 52.972 53.050 -0.284 0.000 0.909 323 N CB 0.428 38.505 38.487 -0.684 0.000 1.066 323 N HN 0.137 nan 8.380 nan 0.000 0.474 324 I N 2.750 123.331 120.570 0.018 0.000 2.607 324 I HA 0.252 4.035 4.170 -0.645 0.000 0.290 324 I C -0.430 175.862 176.117 0.292 0.000 1.129 324 I CA -0.321 61.089 61.300 0.183 0.000 1.042 324 I CB 1.945 40.059 38.000 0.190 0.000 1.242 324 I HN 0.536 nan 8.210 nan 0.000 0.421 325 M N 4.644 124.400 119.600 0.259 0.000 2.364 325 M HA 0.584 4.677 4.480 -0.645 0.000 0.334 325 M C -0.711 175.592 176.300 0.006 0.000 1.107 325 M CA 0.060 55.389 55.300 0.048 0.000 0.988 325 M CB 1.976 34.399 32.600 -0.295 0.000 1.673 325 M HN 0.755 nan 8.290 nan 0.000 0.441 326 T N 2.666 117.252 114.554 0.054 0.000 2.816 326 T HA 0.920 4.883 4.350 -0.645 0.000 0.299 326 T C -2.109 172.572 174.700 -0.031 0.000 1.230 326 T CA -0.489 61.548 62.100 -0.105 0.000 1.007 326 T CB 1.783 70.342 68.868 -0.515 0.000 1.289 326 T HN 0.867 nan 8.240 nan 0.000 0.508 327 A N 1.965 124.728 122.820 -0.094 0.000 2.549 327 A HA 0.863 4.796 4.320 -0.645 0.000 0.297 327 A C -1.147 176.455 177.584 0.029 0.000 1.061 327 A CA -0.769 51.247 52.037 -0.035 0.000 0.690 327 A CB 1.562 20.495 19.000 -0.112 0.000 1.287 327 A HN 0.784 nan 8.150 nan 0.000 0.402 328 R N 0.488 121.026 120.500 0.065 0.000 2.637 328 R HA 0.681 4.634 4.340 -0.645 0.000 0.291 328 R C -0.340 175.944 176.300 -0.027 0.000 0.963 328 R CA -0.569 55.541 56.100 0.016 0.000 0.901 328 R CB 2.299 32.646 30.300 0.079 0.000 1.160 328 R HN 0.891 nan 8.270 nan 0.000 0.457 329 A N 2.999 125.781 122.820 -0.063 0.000 2.309 329 A HA 0.273 4.206 4.320 -0.645 0.000 0.290 329 A C -0.413 177.087 177.584 -0.140 0.000 1.206 329 A CA -0.528 51.475 52.037 -0.056 0.000 0.850 329 A CB 0.044 19.018 19.000 -0.042 0.000 1.118 329 A HN 0.799 nan 8.150 nan 0.000 0.523 330 N N 1.295 119.937 118.700 -0.096 0.000 2.483 330 N HA 0.255 4.608 4.740 -0.645 0.000 0.269 330 N C -0.059 175.253 175.510 -0.331 0.000 1.209 330 N CA -0.356 52.572 53.050 -0.204 0.000 0.969 330 N CB 0.373 38.842 38.487 -0.030 0.000 1.173 330 N HN 0.690 nan 8.380 nan 0.000 0.475 331 H N 1.094 119.877 119.070 -0.477 0.000 2.757 331 H HA 0.023 4.192 4.556 -0.645 0.000 0.370 331 H C 1.077 175.940 175.328 -0.776 0.000 1.172 331 H CA 0.146 55.614 56.048 -0.968 0.000 1.426 331 H CB 0.570 29.081 29.762 -2.085 0.000 1.438 331 H HN 0.524 nan 8.280 nan 0.000 0.612 332 M N 0.772 120.010 119.600 -0.603 0.000 2.202 332 M HA -0.162 3.931 4.480 -0.645 0.000 0.262 332 M C 1.729 178.121 176.300 0.152 0.000 1.063 332 M CA 1.362 56.458 55.300 -0.340 0.000 1.097 332 M CB -0.829 31.661 32.600 -0.184 0.000 1.382 332 M HN 0.754 nan 8.290 nan 0.000 0.413 333 W N -0.127 121.261 121.300 0.146 0.000 3.180 333 W HA 0.138 4.420 4.660 -0.630 0.000 0.254 333 W C 0.062 176.686 176.519 0.176 0.000 1.318 333 W CA -0.243 57.187 57.345 0.143 0.000 1.608 333 W CB -0.777 28.721 29.460 0.063 0.000 1.124 333 W HN 0.053 nan 8.180 nan 0.000 0.694 334 N N 2.305 121.068 118.700 0.106 0.000 2.735 334 N HA 0.190 4.543 4.740 -0.645 0.000 0.312 334 N C -2.745 172.844 175.510 0.131 0.000 1.843 334 N CA -1.578 51.533 53.050 0.101 0.000 0.945 334 N CB 0.335 38.822 38.487 -0.000 0.000 1.299 334 N HN 0.002 nan 8.380 nan 0.000 0.489 335 P HA 0.061 nan 4.420 nan 0.000 0.271 335 P C 0.829 178.002 177.300 -0.212 0.000 1.216 335 P CA 0.036 62.996 63.100 -0.234 0.000 0.776 335 P CB 1.045 32.581 31.700 -0.273 0.000 0.881 336 T N -1.042 113.334 114.554 -0.297 0.000 3.081 336 T HA 0.352 4.315 4.350 -0.645 0.000 0.255 336 T C 0.894 175.479 174.700 -0.191 0.000 1.113 336 T CA 0.346 62.344 62.100 -0.170 0.000 1.082 336 T CB -0.733 68.057 68.868 -0.130 0.000 0.939 336 T HN 0.852 nan 8.240 nan 0.000 0.506 337 G N 0.128 108.732 108.800 -0.327 0.000 2.712 337 G HA2 0.285 3.858 3.960 -0.645 0.000 0.686 337 G HA3 0.285 3.858 3.960 -0.645 0.000 0.686 337 G C 0.451 175.095 174.900 -0.427 0.000 1.181 337 G CA -0.488 44.410 45.100 -0.338 0.000 0.762 337 G HN 0.731 nan 8.290 nan 0.000 0.641 338 A N 1.138 123.649 122.820 -0.514 0.000 2.072 338 A HA 0.312 4.245 4.320 -0.645 0.000 0.216 338 A C 0.908 178.070 177.584 -0.702 0.000 1.156 338 A CA 1.230 52.893 52.037 -0.623 0.000 0.701 338 A CB -0.050 18.531 19.000 -0.699 0.000 0.816 338 A HN 0.847 nan 8.150 nan 0.000 0.458 339 H N 0.883 119.685 119.070 -0.447 0.000 2.623 339 H HA 0.458 4.649 4.556 -0.609 0.000 0.299 339 H C -0.858 174.238 175.328 -0.387 0.000 1.052 339 H CA -0.087 55.577 56.048 -0.640 0.000 1.231 339 H CB 0.366 29.267 29.762 -1.435 0.000 1.389 339 H HN 0.476 nan 8.280 nan 0.000 0.469 340 Q N 1.617 121.423 119.800 0.010 0.000 2.310 340 Q HA 0.232 4.185 4.340 -0.645 0.000 0.270 340 Q C -0.085 175.954 176.000 0.065 0.000 1.025 340 Q CA -0.683 55.090 55.803 -0.051 0.000 0.772 340 Q CB 2.906 31.343 28.738 -0.502 0.000 1.253 340 Q HN 0.482 nan 8.270 nan 0.000 0.450 341 S N 1.095 116.844 115.700 0.081 0.000 2.552 341 S HA -0.002 4.081 4.470 -0.645 0.000 0.289 341 S C 0.796 175.333 174.600 -0.106 0.000 1.304 341 S CA -0.069 58.090 58.200 -0.069 0.000 1.063 341 S CB 0.525 63.541 63.200 -0.306 0.000 0.848 341 S HN 0.681 nan 8.310 nan 0.000 0.499 342 S N 3.825 119.461 115.700 -0.107 0.000 2.515 342 S HA 0.101 4.184 4.470 -0.645 0.000 0.231 342 S C 0.547 175.125 174.600 -0.037 0.000 0.987 342 S CA 0.310 58.449 58.200 -0.103 0.000 0.936 342 S CB -0.174 62.962 63.200 -0.107 0.000 0.766 342 S HN 0.631 nan 8.310 nan 0.000 0.528 343 I N 3.043 123.622 120.570 0.013 0.000 2.312 343 I HA 0.358 4.141 4.170 -0.645 0.000 0.290 343 I C -2.670 173.704 176.117 0.428 0.000 1.008 343 I CA -3.272 58.104 61.300 0.127 0.000 1.226 343 I CB 0.550 38.517 38.000 -0.053 0.000 1.371 343 I HN -0.160 nan 8.210 nan 0.000 0.468 344 P HA 0.204 nan 4.420 nan 0.000 0.272 344 P C 0.041 177.645 177.300 0.508 0.000 1.223 344 P CA -0.006 63.410 63.100 0.527 0.000 0.784 344 P CB 1.152 33.077 31.700 0.375 0.000 0.923 345 A N 1.762 124.840 122.820 0.430 0.000 2.474 345 A HA 0.316 4.249 4.320 -0.645 0.000 0.221 345 A C -0.181 177.430 177.584 0.047 0.000 1.298 345 A CA 0.417 52.566 52.037 0.188 0.000 1.008 345 A CB 0.034 18.928 19.000 -0.177 0.000 1.217 345 A HN 0.439 nan 8.150 nan 0.000 0.553 346 L N -0.901 120.356 121.223 0.056 0.000 2.371 346 L HA 0.834 4.787 4.340 -0.645 0.000 0.262 346 L C -0.125 176.752 176.870 0.012 0.000 1.006 346 L CA -0.039 54.749 54.840 -0.085 0.000 0.818 346 L CB 2.060 44.018 42.059 -0.168 0.000 1.354 346 L HN 0.218 nan 8.230 nan 0.000 0.415 347 G N 2.843 111.594 108.800 -0.082 0.000 2.690 347 G HA2 0.584 4.157 3.960 -0.645 0.000 0.293 347 G HA3 0.584 4.157 3.960 -0.645 0.000 0.293 347 G C -1.605 173.134 174.900 -0.268 0.000 1.399 347 G CA -0.572 44.455 45.100 -0.123 0.000 0.890 347 G HN 0.513 nan 8.290 nan 0.000 0.485 348 I N 1.409 121.816 120.570 -0.272 0.000 2.315 348 I HA 0.195 3.978 4.170 -0.645 0.000 0.291 348 I C -0.728 175.104 176.117 -0.476 0.000 1.006 348 I CA -0.469 60.663 61.300 -0.281 0.000 1.265 348 I CB 1.661 39.550 38.000 -0.184 0.000 1.387 348 I HN 0.266 nan 8.210 nan 0.000 0.475 349 D N 6.722 126.891 120.400 -0.386 0.000 2.443 349 D HA 0.461 4.714 4.640 -0.645 0.000 0.221 349 D C -0.047 176.204 176.300 -0.081 0.000 1.097 349 D CA -0.245 53.583 54.000 -0.288 0.000 0.865 349 D CB 1.438 42.163 40.800 -0.124 0.000 1.034 349 D HN 0.622 nan 8.370 nan 0.000 0.511 350 A N 5.157 127.970 122.820 -0.012 0.000 2.674 350 A HA 0.152 4.085 4.320 -0.645 0.000 0.286 350 A C -0.641 176.985 177.584 0.069 0.000 0.980 350 A CA -0.769 51.262 52.037 -0.010 0.000 1.028 350 A CB -0.010 18.929 19.000 -0.101 0.000 1.199 350 A HN 0.528 nan 8.150 nan 0.000 0.499 351 W N 2.440 123.745 121.300 0.008 0.000 2.291 351 W HA 0.431 4.703 4.660 -0.647 0.000 0.312 351 W C -1.034 175.475 176.519 -0.017 0.000 1.061 351 W CA -0.280 57.068 57.345 0.004 0.000 1.296 351 W CB 1.420 30.920 29.460 0.066 0.000 1.223 351 W HN 0.557 nan 8.180 nan 0.000 0.421 352 D N 2.326 122.638 120.400 -0.146 0.000 2.513 352 D HA 0.057 4.310 4.640 -0.645 0.000 0.222 352 D C 0.327 176.572 176.300 -0.092 0.000 1.210 352 D CA -0.266 53.715 54.000 -0.032 0.000 0.825 352 D CB -0.536 40.233 40.800 -0.052 0.000 1.037 352 D HN 0.684 nan 8.370 nan 0.000 0.506 353 N N -0.834 117.653 118.700 -0.354 0.000 2.980 353 N HA -0.202 4.151 4.740 -0.645 0.000 0.219 353 N C 0.015 175.375 175.510 -0.250 0.000 0.883 353 N CA 0.906 53.838 53.050 -0.196 0.000 1.018 353 N CB -1.139 37.450 38.487 0.171 0.000 1.041 353 N HN 0.416 nan 8.380 nan 0.000 0.592 354 S N 0.170 115.688 115.700 -0.303 0.000 2.641 354 S HA 0.204 4.287 4.470 -0.645 0.000 0.261 354 S C 0.801 175.223 174.600 -0.298 0.000 1.257 354 S CA -0.362 57.706 58.200 -0.219 0.000 0.983 354 S CB 0.954 64.056 63.200 -0.164 0.000 0.990 354 S HN 0.044 nan 8.310 nan 0.000 0.572 355 D N 0.877 121.161 120.400 -0.193 0.000 2.263 355 D HA -0.063 4.190 4.640 -0.645 0.000 0.208 355 D C 1.778 177.953 176.300 -0.209 0.000 0.971 355 D CA 1.536 55.428 54.000 -0.180 0.000 0.867 355 D CB -0.359 40.377 40.800 -0.105 0.000 0.929 355 D HN 0.680 nan 8.370 nan 0.000 0.492 356 S N -0.524 115.045 115.700 -0.217 0.000 2.575 356 S HA 0.069 4.152 4.470 -0.645 0.000 0.215 356 S C 0.876 175.318 174.600 -0.262 0.000 0.966 356 S CA -0.473 57.611 58.200 -0.193 0.000 0.911 356 S CB 0.143 63.257 63.200 -0.143 0.000 0.780 356 S HN -0.162 nan 8.310 nan 0.000 0.514 357 S N 1.609 117.036 115.700 -0.456 0.000 2.546 357 S HA 0.364 4.447 4.470 -0.645 0.000 0.290 357 S C -0.318 174.059 174.600 -0.371 0.000 1.290 357 S CA -0.177 57.623 58.200 -0.666 0.000 1.069 357 S CB 0.699 62.868 63.200 -1.718 0.000 0.846 357 S HN 0.378 nan 8.310 nan 0.000 0.495 358 V N 4.356 124.251 119.914 -0.032 0.000 2.711 358 V HA 0.417 4.150 4.120 -0.645 0.000 0.304 358 V C -1.143 175.165 176.094 0.356 0.000 1.097 358 V CA -0.708 61.712 62.300 0.200 0.000 0.906 358 V CB 1.703 33.554 31.823 0.046 0.000 1.015 358 V HN 0.815 nan 8.190 nan 0.000 0.427 359 F N 4.268 124.420 119.950 0.337 0.000 2.382 359 F HA 0.811 4.952 4.527 -0.644 0.000 0.361 359 F C 0.233 176.150 175.800 0.195 0.000 1.109 359 F CA -0.389 57.736 58.000 0.208 0.000 1.031 359 F CB 1.153 40.212 39.000 0.098 0.000 1.234 359 F HN 0.600 nan 8.300 nan 0.000 0.445 360 A N 5.672 128.512 122.820 0.032 0.000 2.287 360 A HA 0.383 4.316 4.320 -0.645 0.000 0.317 360 A C -0.558 177.148 177.584 0.203 0.000 1.220 360 A CA -0.658 51.518 52.037 0.232 0.000 0.835 360 A CB 0.719 19.941 19.000 0.370 0.000 1.180 360 A HN 0.739 nan 8.150 nan 0.000 0.500 361 E N 3.303 123.696 120.200 0.322 0.000 2.316 361 E HA 0.258 4.221 4.350 -0.645 0.000 0.275 361 E C -0.936 175.873 176.600 0.348 0.000 1.029 361 E CA -0.273 56.311 56.400 0.307 0.000 0.871 361 E CB 0.453 30.351 29.700 0.330 0.000 1.022 361 E HN 0.595 nan 8.360 nan 0.000 0.418 362 I N 4.228 124.988 120.570 0.317 0.000 2.329 362 I HA 0.129 3.912 4.170 -0.645 0.000 0.295 362 I C 0.351 176.671 176.117 0.340 0.000 1.109 362 I CA -0.238 61.247 61.300 0.309 0.000 1.297 362 I CB 0.644 38.799 38.000 0.258 0.000 1.433 362 I HN 0.464 nan 8.210 nan 0.000 0.509 363 A N 9.970 132.903 122.820 0.189 0.000 2.366 363 A HA 0.582 4.515 4.320 -0.645 0.000 0.272 363 A C -2.247 175.318 177.584 -0.031 0.000 1.135 363 A CA -1.303 50.815 52.037 0.134 0.000 0.804 363 A CB -0.038 18.999 19.000 0.062 0.000 1.064 363 A HN 0.403 nan 8.150 nan 0.000 0.499 364 P HA 0.344 nan 4.420 nan 0.000 0.276 364 P C -0.780 176.235 177.300 -0.475 0.000 1.252 364 P CA -0.121 62.464 63.100 -0.858 0.000 0.802 364 P CB 0.836 32.003 31.700 -0.888 0.000 1.035 365 M N 1.992 121.284 119.600 -0.513 0.000 2.321 365 M HA 0.276 4.369 4.480 -0.645 0.000 0.315 365 M C -1.687 174.416 176.300 -0.329 0.000 1.052 365 M CA -1.933 53.149 55.300 -0.363 0.000 0.936 365 M CB 2.923 35.277 32.600 -0.410 0.000 1.639 365 M HN 0.206 nan 8.290 nan 0.000 0.433 366 P HA 0.043 nan 4.420 nan 0.000 0.245 366 P C 0.958 178.169 177.300 -0.149 0.000 1.212 366 P CA 0.593 63.600 63.100 -0.155 0.000 0.774 366 P CB 0.077 31.721 31.700 -0.094 0.000 0.999 367 A N 1.396 124.075 122.820 -0.235 0.000 1.929 367 A HA -0.101 3.832 4.320 -0.645 0.000 0.221 367 A C 2.088 179.555 177.584 -0.196 0.000 1.211 367 A CA 2.755 54.644 52.037 -0.246 0.000 0.657 367 A CB -1.823 16.806 19.000 -0.619 0.000 0.827 367 A HN 0.355 nan 8.150 nan 0.000 0.462 368 G N -3.022 105.627 108.800 -0.253 0.000 2.175 368 G HA2 -0.042 3.531 3.960 -0.645 0.000 0.244 368 G HA3 -0.042 3.531 3.960 -0.645 0.000 0.244 368 G C -0.011 174.712 174.900 -0.296 0.000 0.982 368 G CA 0.789 45.755 45.100 -0.224 0.000 0.641 368 G HN 1.744 nan 8.290 nan 0.000 0.527 369 L N -3.116 117.903 121.223 -0.339 0.000 2.479 369 L HA 0.971 4.924 4.340 -0.645 0.000 0.255 369 L C -0.277 176.325 176.870 -0.447 0.000 1.026 369 L CA -1.999 52.640 54.840 -0.335 0.000 0.842 369 L CB 1.022 42.962 42.059 -0.198 0.000 1.444 369 L HN 0.003 nan 8.230 nan 0.000 0.409 370 E N 0.192 120.102 120.200 -0.483 0.000 2.366 370 E HA 0.343 4.306 4.350 -0.645 0.000 0.266 370 E C 0.591 176.795 176.600 -0.661 0.000 1.015 370 E CA 0.972 56.934 56.400 -0.730 0.000 0.906 370 E CB 0.812 29.904 29.700 -1.014 0.000 0.979 370 E HN 0.830 nan 8.360 nan 0.000 0.443 371 T N 0.860 115.036 114.554 -0.630 0.000 2.986 371 T HA 0.062 4.025 4.350 -0.645 0.000 0.264 371 T C 0.452 175.207 174.700 0.091 0.000 0.964 371 T CA -0.029 61.922 62.100 -0.249 0.000 0.895 371 T CB -0.275 68.183 68.868 -0.684 0.000 1.163 371 T HN 0.627 nan 8.240 nan 0.000 0.517 372 W N 0.889 122.081 121.300 -0.181 0.000 3.207 372 W HA -0.224 4.159 4.660 -0.462 0.000 0.291 372 W C -0.686 175.741 176.519 -0.154 0.000 1.105 372 W CA 0.081 57.337 57.345 -0.149 0.000 0.612 372 W CB -2.137 27.251 29.460 -0.120 0.000 2.140 372 W HN 0.237 nan 8.180 nan 0.000 1.420 373 V N 1.205 121.083 119.914 -0.060 0.000 2.465 373 V HA 0.365 4.098 4.120 -0.645 0.000 0.279 373 V C 0.801 176.801 176.094 -0.157 0.000 1.045 373 V CA -0.030 62.216 62.300 -0.091 0.000 0.938 373 V CB 1.752 33.504 31.823 -0.119 0.000 0.986 373 V HN -0.012 nan 8.190 nan 0.000 0.467 374 S N 4.848 120.458 115.700 -0.149 0.000 2.433 374 S HA 0.621 4.704 4.470 -0.645 0.000 0.310 374 S C -0.608 173.696 174.600 -0.495 0.000 1.097 374 S CA -0.351 57.682 58.200 -0.279 0.000 1.103 374 S CB 1.061 64.162 63.200 -0.165 0.000 0.992 374 S HN 0.530 nan 8.310 nan 0.000 0.469 375 L N 4.677 125.570 121.223 -0.551 0.000 2.325 375 L HA 0.684 4.637 4.340 -0.645 0.000 0.278 375 L C -1.741 174.756 176.870 -0.622 0.000 1.023 375 L CA -0.320 54.255 54.840 -0.442 0.000 0.811 375 L CB 0.719 42.651 42.059 -0.212 0.000 1.249 375 L HN 0.606 nan 8.230 nan 0.000 0.431 376 Y N 4.335 124.619 120.300 -0.025 0.000 2.457 376 Y HA 0.532 4.704 4.550 -0.630 0.000 0.343 376 Y C -0.770 175.172 175.900 0.071 0.000 0.994 376 Y CA -0.741 57.377 58.100 0.031 0.000 1.031 376 Y CB 1.829 40.233 38.460 -0.094 0.000 1.246 376 Y HN 0.438 nan 8.280 nan 0.000 0.449 377 L N 3.224 124.635 121.223 0.313 0.000 2.301 377 L HA 0.823 4.776 4.340 -0.645 0.000 0.278 377 L C -0.441 176.627 176.870 0.331 0.000 1.022 377 L CA -0.579 54.426 54.840 0.274 0.000 0.854 377 L CB 0.374 42.581 42.059 0.247 0.000 1.226 377 L HN 0.866 nan 8.230 nan 0.000 0.429 378 A N 6.188 129.207 122.820 0.333 0.000 2.331 378 A HA 0.620 4.553 4.320 -0.645 0.000 0.283 378 A C -0.431 177.325 177.584 0.286 0.000 1.142 378 A CA -0.353 51.899 52.037 0.358 0.000 0.812 378 A CB 0.366 19.616 19.000 0.418 0.000 1.074 378 A HN 0.714 nan 8.150 nan 0.000 0.497 379 I N 2.800 123.570 120.570 0.332 0.000 2.355 379 I HA 0.360 4.143 4.170 -0.645 0.000 0.288 379 I C 0.558 176.929 176.117 0.423 0.000 0.999 379 I CA -0.187 61.295 61.300 0.304 0.000 1.163 379 I CB 1.920 40.076 38.000 0.260 0.000 1.316 379 I HN 0.846 nan 8.210 nan 0.000 0.454 380 T N 2.042 116.799 114.554 0.339 0.000 2.883 380 T HA 0.456 4.418 4.350 -0.645 0.000 0.284 380 T C -0.483 174.388 174.700 0.286 0.000 1.041 380 T CA -0.979 61.293 62.100 0.287 0.000 1.007 380 T CB 2.156 71.097 68.868 0.123 0.000 1.220 380 T HN 0.468 nan 8.240 nan 0.000 0.552 381 K N 1.480 121.894 120.400 0.025 0.000 2.414 381 K HA 0.339 4.272 4.320 -0.645 0.000 0.251 381 K C -1.027 175.593 176.600 0.032 0.000 1.037 381 K CA -0.561 55.751 56.287 0.043 0.000 0.980 381 K CB 0.147 32.504 32.500 -0.237 0.000 1.280 381 K HN 0.609 nan 8.250 nan 0.000 0.451 382 N N 4.816 123.571 118.700 0.092 0.000 2.399 382 N HA 0.271 4.624 4.740 -0.645 0.000 0.280 382 N C -1.782 173.788 175.510 0.099 0.000 1.008 382 N CA -2.099 51.000 53.050 0.080 0.000 0.894 382 N CB 1.696 40.248 38.487 0.109 0.000 1.273 382 N HN 0.342 nan 8.380 nan 0.000 0.486 383 P HA -0.059 nan 4.420 nan 0.000 0.226 383 P C -0.310 177.039 177.300 0.083 0.000 1.153 383 P CA 0.561 63.703 63.100 0.069 0.000 0.777 383 P CB 0.425 32.149 31.700 0.040 0.000 0.794 384 Q N 1.181 121.038 119.800 0.096 0.000 2.330 384 Q HA 0.099 4.052 4.340 -0.645 0.000 0.279 384 Q C 0.407 176.571 176.000 0.273 0.000 1.024 384 Q CA 0.831 56.692 55.803 0.096 0.000 0.900 384 Q CB 0.573 29.295 28.738 -0.026 0.000 1.221 384 Q HN 0.199 nan 8.270 nan 0.000 0.396 385 R N 0.476 121.121 120.500 0.242 0.000 2.795 385 R HA 0.703 4.656 4.340 -0.645 0.000 0.275 385 R C -0.087 176.455 176.300 0.403 0.000 0.981 385 R CA -0.685 55.631 56.100 0.359 0.000 0.917 385 R CB 1.894 32.309 30.300 0.192 0.000 1.202 385 R HN 0.733 nan 8.270 nan 0.000 0.469 386 G N -0.200 108.944 108.800 0.573 0.000 2.537 386 G HA2 0.611 4.184 3.960 -0.645 0.000 0.323 386 G HA3 0.611 4.184 3.960 -0.645 0.000 0.323 386 G C -1.063 173.935 174.900 0.163 0.000 1.207 386 G CA -0.243 45.110 45.100 0.421 0.000 0.976 386 G HN 0.314 nan 8.290 nan 0.000 0.487 387 T N 0.286 114.828 114.554 -0.020 0.000 2.881 387 T HA 0.418 4.381 4.350 -0.645 0.000 0.290 387 T C -1.201 173.385 174.700 -0.190 0.000 1.000 387 T CA -0.188 61.889 62.100 -0.038 0.000 0.978 387 T CB 1.260 70.147 68.868 0.032 0.000 0.997 387 T HN 0.242 nan 8.240 nan 0.000 0.443 388 F N 3.150 123.073 119.950 -0.046 0.000 2.421 388 F HA 0.439 4.579 4.527 -0.646 0.000 0.358 388 F C 0.644 176.437 175.800 -0.011 0.000 1.115 388 F CA -0.687 57.255 58.000 -0.095 0.000 1.160 388 F CB 0.742 39.679 39.000 -0.106 0.000 1.123 388 F HN 0.292 nan 8.300 nan 0.000 0.508 389 V N 2.338 122.344 119.914 0.153 0.000 2.459 389 V HA 0.435 4.168 4.120 -0.645 0.000 0.295 389 V C -0.881 175.318 176.094 0.174 0.000 1.029 389 V CA -1.157 61.227 62.300 0.139 0.000 0.874 389 V CB 1.090 32.955 31.823 0.069 0.000 0.985 389 V HN 0.585 nan 8.190 nan 0.000 0.438 390 Y N 3.363 123.701 120.300 0.063 0.000 2.377 390 Y HA 0.488 4.651 4.550 -0.645 0.000 0.330 390 Y C 0.099 176.025 175.900 0.044 0.000 1.108 390 Y CA -0.209 57.922 58.100 0.052 0.000 1.308 390 Y CB 1.103 39.586 38.460 0.038 0.000 1.216 390 Y HN 0.974 nan 8.280 nan 0.000 0.518 391 D N 4.992 125.033 120.400 -0.600 0.000 2.454 391 D HA 0.362 4.615 4.640 -0.645 0.000 0.225 391 D C 0.509 176.298 176.300 -0.852 0.000 1.081 391 D CA 0.103 53.807 54.000 -0.493 0.000 0.864 391 D CB 1.154 41.809 40.800 -0.241 0.000 1.040 391 D HN 0.701 nan 8.370 nan 0.000 0.517 392 A N 3.744 126.183 122.820 -0.636 0.000 2.019 392 A HA 0.034 3.967 4.320 -0.645 0.000 0.219 392 A C 2.096 179.576 177.584 -0.173 0.000 1.164 392 A CA 1.602 53.428 52.037 -0.353 0.000 0.644 392 A CB -0.481 18.527 19.000 0.012 0.000 0.805 392 A HN 0.631 nan 8.150 nan 0.000 0.449 393 A N -0.265 122.464 122.820 -0.152 0.000 1.877 393 A HA -0.095 3.838 4.320 -0.645 0.000 0.216 393 A C 2.333 179.871 177.584 -0.077 0.000 1.186 393 A CA 2.403 54.391 52.037 -0.081 0.000 0.620 393 A CB -1.081 17.881 19.000 -0.063 0.000 0.822 393 A HN 0.811 nan 8.150 nan 0.000 0.443 394 T N -4.505 109.983 114.554 -0.109 0.000 3.086 394 T HA 0.248 4.211 4.350 -0.645 0.000 0.250 394 T C 0.404 175.065 174.700 -0.064 0.000 1.074 394 T CA 0.922 62.980 62.100 -0.070 0.000 0.988 394 T CB -0.001 68.836 68.868 -0.052 0.000 0.988 394 T HN 0.458 nan 8.240 nan 0.000 0.530 395 D N 0.876 121.199 120.400 -0.128 0.000 2.746 395 D HA -0.152 4.101 4.640 -0.645 0.000 0.236 395 D C -0.633 175.702 176.300 0.059 0.000 1.129 395 D CA 0.483 54.479 54.000 -0.006 0.000 0.691 395 D CB -0.717 40.145 40.800 0.104 0.000 1.077 395 D HN 0.351 nan 8.370 nan 0.000 0.432 396 R N -0.302 120.152 120.500 -0.077 0.000 2.673 396 R HA 0.811 4.764 4.340 -0.645 0.000 0.281 396 R C -0.405 175.937 176.300 0.071 0.000 0.991 396 R CA -0.319 55.811 56.100 0.050 0.000 0.896 396 R CB 1.657 31.982 30.300 0.043 0.000 1.201 396 R HN 0.143 nan 8.270 nan 0.000 0.457 397 A N 2.938 125.875 122.820 0.195 0.000 2.366 397 A HA 0.391 4.324 4.320 -0.645 0.000 0.272 397 A C -0.286 177.457 177.584 0.265 0.000 1.135 397 A CA -0.145 52.033 52.037 0.236 0.000 0.804 397 A CB 0.312 19.414 19.000 0.170 0.000 1.064 397 A HN 0.513 nan 8.150 nan 0.000 0.499 398 K N 1.620 122.137 120.400 0.195 0.000 2.206 398 K HA 0.425 4.358 4.320 -0.645 0.000 0.264 398 K C -1.129 175.435 176.600 -0.060 0.000 0.967 398 K CA -0.742 55.625 56.287 0.133 0.000 0.844 398 K CB 1.920 34.465 32.500 0.074 0.000 1.099 398 K HN 0.531 nan 8.250 nan 0.000 0.441 399 L N 3.715 124.693 121.223 -0.408 0.000 2.283 399 L HA 0.214 4.167 4.340 -0.645 0.000 0.287 399 L C -0.865 175.761 176.870 -0.406 0.000 1.073 399 L CA -0.149 54.161 54.840 -0.883 0.000 0.822 399 L CB 0.152 41.199 42.059 -1.686 0.000 1.186 399 L HN 0.435 nan 8.230 nan 0.000 0.436 400 N N 6.676 125.204 118.700 -0.286 0.000 2.663 400 N HA 0.163 4.516 4.740 -0.645 0.000 0.250 400 N C -1.502 174.002 175.510 -0.009 0.000 1.129 400 N CA 0.054 53.042 53.050 -0.103 0.000 0.995 400 N CB 0.113 38.559 38.487 -0.068 0.000 1.324 400 N HN 0.617 nan 8.380 nan 0.000 0.512 401 W N 2.620 123.813 121.300 -0.178 0.000 3.042 401 W HA 0.287 4.560 4.660 -0.646 0.000 0.337 401 W C -0.919 175.575 176.519 -0.041 0.000 1.086 401 W CA -0.636 56.653 57.345 -0.093 0.000 1.236 401 W CB 1.581 30.978 29.460 -0.105 0.000 1.381 401 W HN 0.245 nan 8.180 nan 0.000 0.472 402 T N 1.956 116.205 114.554 -0.508 0.000 2.888 402 T HA 0.334 4.297 4.350 -0.645 0.000 0.284 402 T C 0.969 175.438 174.700 -0.384 0.000 1.017 402 T CA -0.678 61.243 62.100 -0.299 0.000 1.022 402 T CB 2.639 71.369 68.868 -0.230 0.000 1.013 402 T HN 0.645 nan 8.240 nan 0.000 0.465 403 R N 0.994 121.450 120.500 -0.072 0.000 2.117 403 R HA -0.166 3.787 4.340 -0.645 0.000 0.243 403 R C 1.823 178.096 176.300 -0.045 0.000 1.143 403 R CA 2.285 58.407 56.100 0.037 0.000 0.968 403 R CB -0.413 29.932 30.300 0.076 0.000 0.863 403 R HN 0.893 nan 8.270 nan 0.000 0.444 404 D N -0.265 120.066 120.400 -0.116 0.000 2.309 404 D HA -0.206 4.047 4.640 -0.645 0.000 0.212 404 D C 1.167 177.356 176.300 -0.185 0.000 0.968 404 D CA 0.972 54.902 54.000 -0.116 0.000 0.882 404 D CB -0.334 40.402 40.800 -0.107 0.000 0.918 404 D HN 0.424 nan 8.370 nan 0.000 0.503 405 Q N -0.105 119.469 119.800 -0.377 0.000 2.437 405 Q HA 0.010 3.962 4.340 -0.645 0.000 0.210 405 Q C 1.066 176.932 176.000 -0.223 0.000 0.972 405 Q CA 0.439 55.919 55.803 -0.539 0.000 0.903 405 Q CB -0.257 27.677 28.738 -1.340 0.000 0.967 405 Q HN 0.456 nan 8.270 nan 0.000 0.486 406 N N -0.638 118.067 118.700 0.009 0.000 2.270 406 N HA 0.111 4.464 4.740 -0.645 0.000 0.198 406 N C 1.246 176.791 175.510 0.057 0.000 1.117 406 N CA 0.055 53.217 53.050 0.187 0.000 0.845 406 N CB 0.332 38.995 38.487 0.293 0.000 0.980 406 N HN 0.154 nan 8.380 nan 0.000 0.486 407 A N 2.006 124.821 122.820 -0.008 0.000 1.892 407 A HA -0.091 3.842 4.320 -0.645 0.000 0.218 407 A C -0.368 177.191 177.584 -0.042 0.000 1.188 407 A CA 1.378 53.394 52.037 -0.036 0.000 0.631 407 A CB -1.316 17.654 19.000 -0.050 0.000 0.822 407 A HN 0.172 nan 8.150 nan 0.000 0.447 408 P HA -0.079 nan 4.420 nan 0.000 0.217 408 P C 1.718 179.004 177.300 -0.023 0.000 1.150 408 P CA 1.773 64.857 63.100 -0.027 0.000 0.832 408 P CB -0.079 31.614 31.700 -0.011 0.000 0.787 409 A N -0.604 122.223 122.820 0.012 0.000 1.873 409 A HA -0.146 3.787 4.320 -0.645 0.000 0.215 409 A C 2.315 179.884 177.584 -0.025 0.000 1.186 409 A CA 1.739 53.790 52.037 0.024 0.000 0.616 409 A CB -1.686 17.355 19.000 0.068 0.000 0.823 409 A HN 0.010 nan 8.150 nan 0.000 0.442 410 V N 0.963 120.832 119.914 -0.075 0.000 2.343 410 V HA -0.316 3.417 4.120 -0.645 0.000 0.247 410 V C 2.177 178.070 176.094 -0.335 0.000 1.051 410 V CA 2.278 64.432 62.300 -0.244 0.000 1.036 410 V CB -1.224 30.450 31.823 -0.248 0.000 0.654 410 V HN 0.646 nan 8.190 nan 0.000 0.451 411 N N 0.353 118.935 118.700 -0.198 0.000 2.069 411 N HA -0.185 4.168 4.740 -0.645 0.000 0.191 411 N C 1.941 177.379 175.510 -0.119 0.000 1.031 411 N CA 1.278 54.233 53.050 -0.160 0.000 0.852 411 N CB -0.287 38.142 38.487 -0.098 0.000 1.018 411 N HN 0.504 nan 8.380 nan 0.000 0.423 412 A N 1.238 124.007 122.820 -0.085 0.000 1.873 412 A HA 0.036 3.969 4.320 -0.645 0.000 0.215 412 A C 2.351 179.929 177.584 -0.009 0.000 1.186 412 A CA 1.577 53.580 52.037 -0.058 0.000 0.616 412 A CB -0.807 18.157 19.000 -0.061 0.000 0.823 412 A HN 0.343 nan 8.150 nan 0.000 0.442 413 A N -0.213 122.629 122.820 0.035 0.000 1.902 413 A HA -0.173 3.760 4.320 -0.645 0.000 0.217 413 A C 2.144 179.928 177.584 0.334 0.000 1.181 413 A CA 2.033 54.209 52.037 0.233 0.000 0.623 413 A CB -0.456 18.727 19.000 0.306 0.000 0.818 413 A HN 0.551 nan 8.150 nan 0.000 0.443 414 K N -0.358 120.039 120.400 -0.006 0.000 2.057 414 K HA -0.065 3.868 4.320 -0.645 0.000 0.207 414 K C 2.165 178.895 176.600 0.217 0.000 1.049 414 K CA 1.171 57.515 56.287 0.095 0.000 0.931 414 K CB -0.338 31.954 32.500 -0.346 0.000 0.714 414 K HN 0.354 nan 8.250 nan 0.000 0.440 415 A N 1.313 124.172 122.820 0.065 0.000 1.908 415 A HA -0.177 3.756 4.320 -0.645 0.000 0.218 415 A C 2.072 179.665 177.584 0.017 0.000 1.181 415 A CA 1.512 53.572 52.037 0.038 0.000 0.627 415 A CB -0.619 18.370 19.000 -0.019 0.000 0.818 415 A HN 0.408 nan 8.150 nan 0.000 0.445 416 L N -1.654 119.548 121.223 -0.036 0.000 1.988 416 L HA -0.044 3.909 4.340 -0.645 0.000 0.207 416 L C 2.200 178.909 176.870 -0.268 0.000 1.071 416 L CA 1.997 56.707 54.840 -0.217 0.000 0.744 416 L CB -0.538 41.277 42.059 -0.406 0.000 0.893 416 L HN 0.336 nan 8.230 nan 0.000 0.433 417 F N -0.013 119.994 119.950 0.095 0.000 2.365 417 F HA -0.155 3.988 4.527 -0.640 0.000 0.300 417 F C 2.134 177.969 175.800 0.058 0.000 1.090 417 F CA 1.021 59.071 58.000 0.084 0.000 1.408 417 F CB -0.692 38.455 39.000 0.246 0.000 1.060 417 F HN 0.201 nan 8.300 nan 0.000 0.534 418 D N -0.062 120.498 120.400 0.266 0.000 2.144 418 D HA -0.094 4.159 4.640 -0.645 0.000 0.200 418 D C 2.304 178.630 176.300 0.045 0.000 0.978 418 D CA 0.924 55.022 54.000 0.163 0.000 0.833 418 D CB -0.188 40.728 40.800 0.193 0.000 0.961 418 D HN 0.218 nan 8.370 nan 0.000 0.470 419 R N 0.061 120.566 120.500 0.008 0.000 2.081 419 R HA 0.004 3.957 4.340 -0.645 0.000 0.235 419 R C 2.441 178.718 176.300 -0.039 0.000 1.131 419 R CA 0.723 56.806 56.100 -0.028 0.000 0.960 419 R CB -0.154 30.107 30.300 -0.065 0.000 0.856 419 R HN 0.251 nan 8.270 nan 0.000 0.436 420 I N 0.960 121.495 120.570 -0.059 0.000 2.252 420 I HA -0.235 3.547 4.170 -0.645 0.000 0.245 420 I C 1.675 177.772 176.117 -0.035 0.000 1.102 420 I CA 0.948 62.219 61.300 -0.048 0.000 1.385 420 I CB -0.366 37.603 38.000 -0.051 0.000 1.064 420 I HN 0.154 nan 8.210 nan 0.000 0.414 421 N N 1.196 119.857 118.700 -0.065 0.000 2.120 421 N HA -0.207 4.146 4.740 -0.645 0.000 0.188 421 N C 1.781 177.268 175.510 -0.039 0.000 1.024 421 N CA 1.234 54.219 53.050 -0.108 0.000 0.852 421 N CB -0.276 38.075 38.487 -0.228 0.000 1.003 421 N HN 0.341 nan 8.380 nan 0.000 0.424 422 K N 0.716 121.108 120.400 -0.014 0.000 2.057 422 K HA 0.000 3.933 4.320 -0.645 0.000 0.207 422 K C 1.796 178.410 176.600 0.024 0.000 1.049 422 K CA 1.248 57.542 56.287 0.012 0.000 0.931 422 K CB -0.074 32.436 32.500 0.015 0.000 0.714 422 K HN 0.096 nan 8.250 nan 0.000 0.440 423 A N 1.065 123.896 122.820 0.017 0.000 2.015 423 A HA -0.083 3.850 4.320 -0.645 0.000 0.219 423 A C 1.452 179.074 177.584 0.064 0.000 1.163 423 A CA 1.327 53.383 52.037 0.031 0.000 0.646 423 A CB -0.196 18.813 19.000 0.015 0.000 0.806 423 A HN 0.402 nan 8.150 nan 0.000 0.448 424 N N -1.500 117.243 118.700 0.071 0.000 2.197 424 N HA 0.140 4.493 4.740 -0.645 0.000 0.201 424 N C 0.950 176.591 175.510 0.218 0.000 1.148 424 N CA 0.802 53.942 53.050 0.150 0.000 0.883 424 N CB 0.689 39.235 38.487 0.100 0.000 1.012 424 N HN 0.538 nan 8.380 nan 0.000 0.507 425 G N 2.083 110.956 108.800 0.122 0.000 2.198 425 G HA2 -0.281 3.292 3.960 -0.645 0.000 0.260 425 G HA3 -0.281 3.292 3.960 -0.645 0.000 0.260 425 G C 0.312 175.273 174.900 0.102 0.000 1.025 425 G CA 1.072 46.256 45.100 0.140 0.000 0.769 425 G HN 0.473 nan 8.290 nan 0.000 0.507 426 T N -1.801 112.724 114.554 -0.048 0.000 2.948 426 T HA 0.824 4.787 4.350 -0.645 0.000 0.285 426 T C 0.512 175.128 174.700 -0.142 0.000 1.019 426 T CA -0.414 61.581 62.100 -0.176 0.000 1.013 426 T CB 2.610 71.287 68.868 -0.319 0.000 1.117 426 T HN 1.302 nan 8.240 nan 0.000 0.533 427 I N -2.245 118.241 120.570 -0.139 0.000 3.108 427 I HA 0.683 4.466 4.170 -0.645 0.000 0.312 427 I C -1.086 174.933 176.117 -0.165 0.000 1.095 427 I CA -1.867 59.368 61.300 -0.109 0.000 1.000 427 I CB 1.404 39.446 38.000 0.070 0.000 1.229 427 I HN 0.538 nan 8.210 nan 0.000 0.454 428 Y N 1.350 121.605 120.300 -0.076 0.000 2.299 428 Y HA 0.434 4.594 4.550 -0.649 0.000 0.335 428 Y C 0.613 176.302 175.900 -0.352 0.000 1.287 428 Y CA -0.287 57.621 58.100 -0.321 0.000 1.424 428 Y CB 0.447 38.501 38.460 -0.678 0.000 1.326 428 Y HN 0.305 nan 8.280 nan 0.000 0.567 429 R N 0.995 121.391 120.500 -0.172 0.000 2.404 429 R HA 0.156 4.109 4.340 -0.645 0.000 0.291 429 R C -0.967 175.135 176.300 -0.330 0.000 1.025 429 R CA -0.342 55.675 56.100 -0.138 0.000 0.991 429 R CB 0.384 30.623 30.300 -0.102 0.000 1.053 429 R HN 0.802 nan 8.270 nan 0.000 0.479 430 Y N 0.037 120.322 120.300 -0.026 0.000 2.641 430 Y HA 0.090 4.254 4.550 -0.644 0.000 0.248 430 Y C 0.507 176.375 175.900 -0.054 0.000 1.170 430 Y CA -0.305 57.780 58.100 -0.024 0.000 1.201 430 Y CB 0.694 39.165 38.460 0.018 0.000 1.232 430 Y HN 0.536 nan 8.280 nan 0.000 0.537 431 D N -1.547 118.847 120.400 -0.009 0.000 2.540 431 D HA 0.090 4.343 4.640 -0.645 0.000 0.229 431 D C 1.080 177.265 176.300 -0.192 0.000 1.250 431 D CA 0.139 54.103 54.000 -0.060 0.000 0.817 431 D CB -0.546 40.230 40.800 -0.041 0.000 1.060 431 D HN 0.293 nan 8.370 nan 0.000 0.508 432 L N -0.839 120.145 121.223 -0.398 0.000 2.341 432 L HA 0.194 4.147 4.340 -0.645 0.000 0.214 432 L C 1.150 177.659 176.870 -0.603 0.000 1.115 432 L CA 0.814 55.303 54.840 -0.586 0.000 0.820 432 L CB -0.348 41.191 42.059 -0.867 0.000 0.944 432 L HN -0.049 nan 8.230 nan 0.000 0.452 433 F N -0.444 119.482 119.950 -0.040 0.000 2.678 433 F HA 0.444 4.592 4.527 -0.632 0.000 0.305 433 F C 1.212 176.946 175.800 -0.108 0.000 1.090 433 F CA 0.044 58.004 58.000 -0.066 0.000 1.272 433 F CB 0.762 39.731 39.000 -0.052 0.000 1.060 433 F HN 0.057 nan 8.300 nan 0.000 0.576 434 G N 0.112 108.906 108.800 -0.009 0.000 2.351 434 G HA2 0.149 3.722 3.960 -0.645 0.000 0.279 434 G HA3 0.149 3.722 3.960 -0.645 0.000 0.279 434 G C 0.041 174.923 174.900 -0.029 0.000 1.297 434 G CA -0.130 44.928 45.100 -0.071 0.000 0.886 434 G HN -0.072 nan 8.290 nan 0.000 0.493 435 T N -3.240 111.300 114.554 -0.023 0.000 3.122 435 T HA 0.460 4.423 4.350 -0.645 0.000 0.250 435 T C 1.694 176.408 174.700 0.024 0.000 1.067 435 T CA 1.772 63.873 62.100 0.000 0.000 0.966 435 T CB 0.607 69.470 68.868 -0.007 0.000 1.002 435 T HN 1.391 nan 8.240 nan 0.000 0.542 436 Q N 0.579 120.406 119.800 0.045 0.000 2.280 436 Q HA 0.634 4.587 4.340 -0.645 0.000 0.202 436 Q C 1.298 177.351 176.000 0.087 0.000 0.903 436 Q CA -0.081 55.758 55.803 0.060 0.000 0.948 436 Q CB -0.732 28.047 28.738 0.067 0.000 1.058 436 Q HN 0.545 nan 8.270 nan 0.000 0.493 437 L N -0.296 120.988 121.223 0.100 0.000 3.717 437 L HA -0.203 3.750 4.340 -0.645 0.000 0.414 437 L C -0.221 176.812 176.870 0.272 0.000 1.228 437 L CA 1.150 56.082 54.840 0.153 0.000 0.918 437 L CB -1.841 40.254 42.059 0.061 0.000 1.865 437 L HN 0.491 nan 8.230 nan 0.000 0.922 438 K N -0.420 120.128 120.400 0.246 0.000 2.227 438 K HA 0.629 4.562 4.320 -0.645 0.000 0.280 438 K C 1.164 177.907 176.600 0.239 0.000 1.041 438 K CA 0.383 56.833 56.287 0.272 0.000 0.905 438 K CB 1.253 33.898 32.500 0.243 0.000 1.068 438 K HN 0.209 nan 8.250 nan 0.000 0.470 439 A N 3.971 126.836 122.820 0.074 0.000 2.147 439 A HA 0.163 4.096 4.320 -0.645 0.000 0.211 439 A C -0.142 177.120 177.584 -0.536 0.000 1.160 439 A CA 0.473 52.243 52.037 -0.445 0.000 0.781 439 A CB 0.109 18.472 19.000 -1.061 0.000 0.842 439 A HN 0.565 nan 8.150 nan 0.000 0.475 440 F N -0.216 119.737 119.950 0.004 0.000 2.460 440 F HA 0.608 4.753 4.527 -0.636 0.000 0.341 440 F C 0.399 176.084 175.800 -0.191 0.000 1.130 440 F CA -1.107 56.847 58.000 -0.077 0.000 0.962 440 F CB 1.612 40.561 39.000 -0.086 0.000 1.171 440 F HN 0.064 nan 8.300 nan 0.000 0.436 441 A N 2.156 124.716 122.820 -0.432 0.000 2.347 441 A HA 0.405 4.338 4.320 -0.645 0.000 0.287 441 A C 0.242 177.838 177.584 0.021 0.000 1.199 441 A CA -0.355 51.369 52.037 -0.522 0.000 0.851 441 A CB -0.154 18.119 19.000 -1.211 0.000 1.118 441 A HN 0.740 nan 8.150 nan 0.000 0.525 442 D N 1.291 121.746 120.400 0.091 0.000 2.535 442 D HA 0.074 4.327 4.640 -0.645 0.000 0.229 442 D C -0.368 176.035 176.300 0.173 0.000 1.238 442 D CA 0.161 54.243 54.000 0.136 0.000 0.824 442 D CB 0.326 41.200 40.800 0.124 0.000 1.045 442 D HN 0.441 nan 8.370 nan 0.000 0.500 443 D N 0.142 120.666 120.400 0.206 0.000 2.819 443 D HA 0.174 4.427 4.640 -0.645 0.000 0.326 443 D C -0.224 176.237 176.300 0.269 0.000 1.408 443 D CA -0.761 53.372 54.000 0.223 0.000 0.811 443 D CB -0.840 40.084 40.800 0.208 0.000 1.148 443 D HN 0.255 nan 8.370 nan 0.000 0.457 444 F N -0.764 119.225 119.950 0.066 0.000 2.620 444 F HA 0.794 4.938 4.527 -0.638 0.000 0.320 444 F C -1.518 174.318 175.800 0.060 0.000 1.069 444 F CA -1.750 56.325 58.000 0.125 0.000 0.953 444 F CB 1.836 40.865 39.000 0.047 0.000 1.322 444 F HN 0.027 nan 8.300 nan 0.000 0.479 445 C N 3.250 122.507 119.300 -0.071 0.000 2.871 445 C HA 0.530 4.603 4.460 -0.645 0.000 0.378 445 C C -0.592 174.573 174.990 0.292 0.000 1.052 445 C CA -0.374 58.517 59.018 -0.212 0.000 1.250 445 C CB 0.112 27.868 27.740 0.028 0.000 1.689 445 C HN 0.906 nan 8.230 nan 0.000 0.506 446 Y N 1.740 122.014 120.300 -0.044 0.000 2.507 446 Y HA 0.291 4.451 4.550 -0.649 0.000 0.263 446 Y C 1.325 177.334 175.900 0.182 0.000 1.093 446 Y CA 0.660 58.813 58.100 0.089 0.000 1.285 446 Y CB -0.206 38.239 38.460 -0.024 0.000 1.115 446 Y HN 0.756 nan 8.280 nan 0.000 0.533 447 H N 1.523 120.717 119.070 0.206 0.000 2.360 447 H HA 0.230 4.399 4.556 -0.645 0.000 0.233 447 H C -2.442 172.894 175.328 0.012 0.000 1.473 447 H CA -2.369 53.736 56.048 0.095 0.000 1.352 447 H CB 0.273 30.048 29.762 0.021 0.000 1.493 447 H HN -0.048 nan 8.280 nan 0.000 0.533 448 P HA 0.051 nan 4.420 nan 0.000 0.271 448 P C -0.485 176.857 177.300 0.070 0.000 1.226 448 P CA 0.129 63.369 63.100 0.234 0.000 0.765 448 P CB 1.441 33.491 31.700 0.583 0.000 0.835 449 L N 3.343 124.396 121.223 -0.283 0.000 2.409 449 L HA 0.781 4.734 4.340 -0.645 0.000 0.272 449 L C 0.606 177.349 176.870 -0.212 0.000 0.980 449 L CA -0.386 54.347 54.840 -0.179 0.000 0.826 449 L CB 2.048 43.998 42.059 -0.181 0.000 1.268 449 L HN 0.717 nan 8.230 nan 0.000 0.407 450 G N 1.142 109.971 108.800 0.048 0.000 2.462 450 G HA2 0.373 3.946 3.960 -0.645 0.000 0.685 450 G HA3 0.373 3.945 3.960 -0.645 0.000 0.685 450 G C 0.244 175.363 174.900 0.366 0.000 1.295 450 G CA -0.262 44.929 45.100 0.152 0.000 0.941 450 G HN 1.254 nan 8.290 nan 0.000 0.554 451 G N -2.712 106.286 108.800 0.331 0.000 2.391 451 G HA2 0.035 3.608 3.960 -0.645 0.000 0.204 451 G HA3 0.035 3.608 3.960 -0.645 0.000 0.204 451 G C 0.653 175.654 174.900 0.169 0.000 1.012 451 G CA 1.008 46.311 45.100 0.339 0.000 0.651 451 G HN 2.122 nan 8.290 nan 0.000 0.494 452 C N 2.263 121.632 119.300 0.116 0.000 3.370 452 C HA 0.585 4.658 4.460 -0.645 0.000 0.190 452 C C 0.793 175.814 174.990 0.051 0.000 1.647 452 C CA -0.776 58.281 59.018 0.065 0.000 1.277 452 C CB -0.234 27.527 27.740 0.036 0.000 2.037 452 C HN 0.523 nan 8.230 nan 0.000 0.537 453 V N 2.248 122.195 119.914 0.054 0.000 2.644 453 V HA -0.082 3.651 4.120 -0.645 0.000 0.305 453 V C 0.668 176.764 176.094 0.003 0.000 1.053 453 V CA 0.270 62.584 62.300 0.024 0.000 1.186 453 V CB 0.183 32.019 31.823 0.021 0.000 0.895 453 V HN 0.590 nan 8.190 nan 0.000 0.490 454 L N 5.704 126.914 121.223 -0.021 0.000 2.559 454 L HA 0.444 4.397 4.340 -0.645 0.000 0.274 454 L C 1.265 178.109 176.870 -0.045 0.000 1.205 454 L CA 1.907 56.723 54.840 -0.039 0.000 0.907 454 L CB 0.058 42.071 42.059 -0.076 0.000 1.153 454 L HN 1.008 nan 8.230 nan 0.000 0.490 455 G N 2.696 111.479 108.800 -0.029 0.000 2.225 455 G HA2 -0.272 3.301 3.960 -0.645 0.000 0.254 455 G HA3 -0.272 3.301 3.960 -0.645 0.000 0.254 455 G C 1.192 176.088 174.900 -0.007 0.000 0.988 455 G CA 0.448 45.534 45.100 -0.024 0.000 0.625 455 G HN 0.569 nan 8.290 nan 0.000 0.527 456 K N -0.221 120.180 120.400 0.001 0.000 2.274 456 K HA 0.547 4.480 4.320 -0.645 0.000 0.219 456 K C 2.679 179.293 176.600 0.023 0.000 1.058 456 K CA 0.985 57.279 56.287 0.012 0.000 0.920 456 K CB -0.706 31.803 32.500 0.016 0.000 1.124 456 K HN 0.582 nan 8.250 nan 0.000 0.464 457 A N 1.557 124.394 122.820 0.028 0.000 2.132 457 A HA 0.021 3.954 4.320 -0.645 0.000 0.213 457 A C 1.139 178.743 177.584 0.033 0.000 1.154 457 A CA 1.232 53.289 52.037 0.035 0.000 0.753 457 A CB -0.219 18.805 19.000 0.040 0.000 0.826 457 A HN 0.506 nan 8.150 nan 0.000 0.469 458 T N -2.755 111.817 114.554 0.030 0.000 2.804 458 T HA 0.507 4.470 4.350 -0.645 0.000 0.290 458 T C -0.548 174.175 174.700 0.039 0.000 1.099 458 T CA -0.213 61.910 62.100 0.039 0.000 1.011 458 T CB 1.425 70.319 68.868 0.043 0.000 1.291 458 T HN 0.195 nan 8.240 nan 0.000 0.523 459 D N -0.157 120.283 120.400 0.065 0.000 2.425 459 D HA 0.175 4.428 4.640 -0.645 0.000 0.274 459 D C 0.312 176.634 176.300 0.037 0.000 1.242 459 D CA -0.446 53.598 54.000 0.073 0.000 1.060 459 D CB -0.160 40.716 40.800 0.127 0.000 1.112 459 D HN 0.488 nan 8.370 nan 0.000 0.561 460 D N -1.707 118.697 120.400 0.007 0.000 2.378 460 D HA -0.067 4.186 4.640 -0.645 0.000 0.227 460 D C 0.090 176.101 176.300 -0.482 0.000 1.012 460 D CA 0.659 54.530 54.000 -0.215 0.000 0.905 460 D CB -0.170 40.460 40.800 -0.284 0.000 0.895 460 D HN 0.391 nan 8.370 nan 0.000 0.532 461 Y N -1.101 119.206 120.300 0.011 0.000 2.675 461 Y HA 0.328 4.491 4.550 -0.645 0.000 0.248 461 Y C 1.678 177.592 175.900 0.024 0.000 1.161 461 Y CA -0.205 57.893 58.100 -0.003 0.000 1.203 461 Y CB 1.137 39.592 38.460 -0.008 0.000 1.262 461 Y HN -0.014 nan 8.280 nan 0.000 0.544 462 G N 0.971 109.846 108.800 0.125 0.000 2.157 462 G HA2 -0.278 3.295 3.960 -0.645 0.000 0.248 462 G HA3 -0.278 3.295 3.960 -0.645 0.000 0.248 462 G C 0.219 175.227 174.900 0.179 0.000 0.979 462 G CA -0.527 44.648 45.100 0.124 0.000 0.650 462 G HN 0.280 nan 8.290 nan 0.000 0.529 463 R N 0.492 121.126 120.500 0.222 0.000 2.351 463 R HA 0.371 4.324 4.340 -0.645 0.000 0.318 463 R C 0.613 176.951 176.300 0.063 0.000 1.055 463 R CA -0.353 55.860 56.100 0.188 0.000 0.968 463 R CB 1.141 31.566 30.300 0.209 0.000 0.974 463 R HN 0.116 nan 8.270 nan 0.000 0.439 464 V N 3.532 123.437 119.914 -0.016 0.000 2.540 464 V HA -0.022 3.711 4.120 -0.645 0.000 0.297 464 V C 0.984 177.113 176.094 0.059 0.000 1.024 464 V CA -0.086 62.218 62.300 0.008 0.000 1.105 464 V CB 0.581 32.378 31.823 -0.042 0.000 0.938 464 V HN 0.861 nan 8.190 nan 0.000 0.482 465 A N 4.669 127.525 122.820 0.060 0.000 2.546 465 A HA 0.491 4.424 4.320 -0.645 0.000 0.243 465 A C 1.544 179.159 177.584 0.050 0.000 1.063 465 A CA 0.583 52.648 52.037 0.046 0.000 0.757 465 A CB -0.397 18.623 19.000 0.033 0.000 0.991 465 A HN 2.155 nan 8.150 nan 0.000 0.503 466 G N 0.611 109.387 108.800 -0.040 0.000 2.194 466 G HA2 -0.213 3.360 3.960 -0.645 0.000 0.236 466 G HA3 -0.213 3.360 3.960 -0.645 0.000 0.236 466 G C -0.109 174.467 174.900 -0.539 0.000 0.987 466 G CA 0.584 45.544 45.100 -0.233 0.000 0.635 466 G HN 1.017 nan 8.290 nan 0.000 0.520 467 Y N -0.289 120.004 120.300 -0.012 0.000 2.562 467 Y HA 0.701 4.864 4.550 -0.645 0.000 0.345 467 Y C -0.063 175.822 175.900 -0.024 0.000 1.045 467 Y CA -1.229 56.875 58.100 0.007 0.000 1.028 467 Y CB 1.602 40.083 38.460 0.035 0.000 1.297 467 Y HN -0.118 nan 8.280 nan 0.000 0.463 468 K N 1.038 121.543 120.400 0.175 0.000 2.164 468 K HA 0.359 4.292 4.320 -0.645 0.000 0.258 468 K C -0.146 176.494 176.600 0.067 0.000 0.951 468 K CA -0.743 55.590 56.287 0.077 0.000 0.844 468 K CB 1.081 33.623 32.500 0.070 0.000 1.099 468 K HN 0.827 nan 8.250 nan 0.000 0.435 469 N N -0.234 118.403 118.700 -0.105 0.000 2.741 469 N HA -0.259 4.094 4.740 -0.645 0.000 0.251 469 N C -0.888 174.192 175.510 -0.717 0.000 1.112 469 N CA 0.230 53.165 53.050 -0.192 0.000 0.750 469 N CB -0.788 37.823 38.487 0.206 0.000 1.119 469 N HN 0.239 nan 8.380 nan 0.000 0.561 470 L N 1.229 121.832 121.223 -1.033 0.000 2.325 470 L HA 0.535 4.488 4.340 -0.645 0.000 0.281 470 L C -1.169 175.079 176.870 -1.037 0.000 1.004 470 L CA -0.810 53.438 54.840 -0.988 0.000 0.823 470 L CB 0.695 42.340 42.059 -0.691 0.000 1.236 470 L HN 0.042 nan 8.230 nan 0.000 0.415 471 Y N 3.353 123.419 120.300 -0.391 0.000 2.545 471 Y HA 0.743 4.906 4.550 -0.645 0.000 0.348 471 Y C -0.439 175.367 175.900 -0.156 0.000 1.002 471 Y CA -1.240 56.690 58.100 -0.283 0.000 1.039 471 Y CB 2.109 40.295 38.460 -0.455 0.000 1.271 471 Y HN 0.220 nan 8.280 nan 0.000 0.467 472 V N 1.112 121.084 119.914 0.096 0.000 2.555 472 V HA 0.392 4.125 4.120 -0.645 0.000 0.302 472 V C 0.264 176.421 176.094 0.106 0.000 1.038 472 V CA -0.265 62.076 62.300 0.069 0.000 0.887 472 V CB 1.745 33.586 31.823 0.029 0.000 0.991 472 V HN 1.024 nan 8.190 nan 0.000 0.434 473 T N -1.566 113.048 114.554 0.100 0.000 3.058 473 T HA 0.213 4.176 4.350 -0.645 0.000 0.278 473 T C 0.124 174.851 174.700 0.045 0.000 0.974 473 T CA 0.118 62.269 62.100 0.085 0.000 0.893 473 T CB 0.071 69.004 68.868 0.110 0.000 1.138 473 T HN 0.694 nan 8.240 nan 0.000 0.529 474 D N 0.784 121.213 120.400 0.048 0.000 2.607 474 D HA 0.497 4.750 4.640 -0.645 0.000 0.253 474 D C 1.858 178.188 176.300 0.050 0.000 1.171 474 D CA -0.104 53.927 54.000 0.052 0.000 1.084 474 D CB -0.260 40.576 40.800 0.060 0.000 1.203 474 D HN -0.026 nan 8.370 nan 0.000 0.629 475 G N -1.085 107.755 108.800 0.068 0.000 2.498 475 G HA2 -0.211 3.362 3.960 -0.645 0.000 0.219 475 G HA3 -0.211 3.362 3.960 -0.645 0.000 0.219 475 G C 1.338 176.281 174.900 0.072 0.000 1.119 475 G CA 1.274 46.413 45.100 0.065 0.000 0.766 475 G HN 0.523 nan 8.290 nan 0.000 0.552 476 S N 0.129 115.877 115.700 0.081 0.000 2.474 476 S HA 0.081 4.164 4.470 -0.645 0.000 0.235 476 S C 2.149 176.789 174.600 0.067 0.000 0.997 476 S CA 0.519 58.778 58.200 0.098 0.000 0.949 476 S CB -0.212 63.031 63.200 0.072 0.000 0.766 476 S HN 0.321 nan 8.310 nan 0.000 0.517 477 L N 0.706 121.951 121.223 0.038 0.000 2.240 477 L HA 0.175 4.128 4.340 -0.645 0.000 0.211 477 L C 0.499 177.362 176.870 -0.013 0.000 1.106 477 L CA 0.208 55.055 54.840 0.012 0.000 0.793 477 L CB -0.357 41.703 42.059 0.001 0.000 0.927 477 L HN 0.305 nan 8.230 nan 0.000 0.446 478 I N 2.172 122.733 120.570 -0.014 0.000 2.556 478 I HA 0.064 3.847 4.170 -0.645 0.000 0.284 478 I C -1.699 174.385 176.117 -0.055 0.000 1.114 478 I CA -2.254 59.017 61.300 -0.048 0.000 1.418 478 I CB 0.215 38.189 38.000 -0.044 0.000 1.394 478 I HN -0.099 nan 8.210 nan 0.000 0.552 479 P HA 0.064 nan 4.420 nan 0.000 0.231 479 P C 0.956 178.214 177.300 -0.071 0.000 1.756 479 P CA 0.307 63.367 63.100 -0.067 0.000 0.990 479 P CB -0.074 31.571 31.700 -0.092 0.000 1.973 480 G N 0.123 108.859 108.800 -0.108 0.000 2.205 480 G HA2 -0.281 3.291 3.960 -0.645 0.000 0.269 480 G HA3 -0.281 3.291 3.960 -0.645 0.000 0.269 480 G C 0.174 174.995 174.900 -0.132 0.000 0.977 480 G CA 0.551 45.538 45.100 -0.188 0.000 0.652 480 G HN 0.806 nan 8.290 nan 0.000 0.539 481 S N -2.050 113.624 115.700 -0.042 0.000 2.548 481 S HA 0.555 4.638 4.470 -0.645 0.000 0.278 481 S C 0.341 175.010 174.600 0.115 0.000 1.150 481 S CA 0.564 58.804 58.200 0.067 0.000 0.907 481 S CB 1.644 64.973 63.200 0.216 0.000 1.108 481 S HN 1.607 nan 8.310 nan 0.000 0.459 482 V N 1.270 121.243 119.914 0.098 0.000 3.411 482 V HA 0.641 4.374 4.120 -0.645 0.000 0.287 482 V C 1.406 177.451 176.094 -0.081 0.000 1.543 482 V CA 0.680 63.032 62.300 0.088 0.000 1.028 482 V CB -0.114 31.693 31.823 -0.027 0.000 0.840 482 V HN 2.016 nan 8.190 nan 0.000 0.435 483 G N 1.001 109.555 108.800 -0.410 0.000 2.184 483 G HA2 -0.162 3.411 3.960 -0.645 0.000 0.264 483 G HA3 -0.162 3.411 3.960 -0.645 0.000 0.264 483 G C 0.313 174.575 174.900 -1.063 0.000 0.975 483 G CA 0.948 45.213 45.100 -1.392 0.000 0.642 483 G HN 1.950 nan 8.290 nan 0.000 0.536 484 V N -4.637 114.880 119.914 -0.661 0.000 3.203 484 V HA 0.650 4.383 4.120 -0.645 0.000 0.305 484 V C 0.016 175.843 176.094 -0.445 0.000 1.361 484 V CA -1.469 60.414 62.300 -0.696 0.000 1.066 484 V CB 1.140 32.484 31.823 -0.799 0.000 1.085 484 V HN 0.141 nan 8.190 nan 0.000 0.456 485 N N 2.529 120.976 118.700 -0.422 0.000 2.411 485 N HA 0.151 4.503 4.740 -0.645 0.000 0.265 485 N C -1.844 173.337 175.510 -0.548 0.000 1.266 485 N CA -0.300 52.442 53.050 -0.513 0.000 0.889 485 N CB 1.419 39.681 38.487 -0.375 0.000 1.069 485 N HN 0.599 nan 8.380 nan 0.000 0.476 486 P HA -0.117 nan 4.420 nan 0.000 0.223 486 P C 1.299 178.439 177.300 -0.268 0.000 1.151 486 P CA 0.855 63.758 63.100 -0.328 0.000 0.787 486 P CB -0.079 31.479 31.700 -0.237 0.000 0.788 487 F N -0.807 118.921 119.950 -0.371 0.000 2.293 487 F HA -0.043 4.096 4.527 -0.647 0.000 0.300 487 F C 1.638 177.188 175.800 -0.417 0.000 1.086 487 F CA 0.511 58.140 58.000 -0.618 0.000 1.375 487 F CB -1.859 36.420 39.000 -1.202 0.000 1.045 487 F HN -0.289 nan 8.300 nan 0.000 0.516 488 V N 0.756 120.546 119.914 -0.207 0.000 2.453 488 V HA -0.231 3.502 4.120 -0.645 0.000 0.247 488 V C 2.412 178.595 176.094 0.148 0.000 1.048 488 V CA 2.355 64.683 62.300 0.048 0.000 1.049 488 V CB -1.009 30.778 31.823 -0.060 0.000 0.672 488 V HN 0.496 nan 8.190 nan 0.000 0.457 489 T N 0.364 114.984 114.554 0.110 0.000 2.737 489 T HA -0.101 3.862 4.350 -0.645 0.000 0.265 489 T C 1.828 176.553 174.700 0.041 0.000 1.038 489 T CA 1.673 63.887 62.100 0.189 0.000 1.144 489 T CB -0.246 68.726 68.868 0.174 0.000 0.866 489 T HN 0.337 nan 8.240 nan 0.000 0.434 490 I N 1.225 121.798 120.570 0.004 0.000 2.208 490 I HA -0.194 3.589 4.170 -0.645 0.000 0.245 490 I C 2.675 178.785 176.117 -0.012 0.000 1.097 490 I CA 1.157 62.454 61.300 -0.006 0.000 1.363 490 I CB -0.705 37.293 38.000 -0.003 0.000 1.051 490 I HN 0.263 nan 8.210 nan 0.000 0.413 491 T N 0.695 115.256 114.554 0.013 0.000 2.737 491 T HA -0.103 3.860 4.350 -0.645 0.000 0.265 491 T C 2.096 176.766 174.700 -0.050 0.000 1.038 491 T CA 1.407 63.514 62.100 0.012 0.000 1.144 491 T CB -0.308 68.647 68.868 0.146 0.000 0.866 491 T HN 0.466 nan 8.240 nan 0.000 0.434 492 A N 1.243 124.006 122.820 -0.096 0.000 1.902 492 A HA -0.002 3.931 4.320 -0.645 0.000 0.217 492 A C 2.242 179.634 177.584 -0.320 0.000 1.181 492 A CA 1.223 53.093 52.037 -0.278 0.000 0.623 492 A CB -0.846 17.665 19.000 -0.816 0.000 0.818 492 A HN 0.386 nan 8.150 nan 0.000 0.443 493 L N -0.296 120.771 121.223 -0.261 0.000 2.083 493 L HA -0.060 3.893 4.340 -0.645 0.000 0.209 493 L C 2.672 179.425 176.870 -0.196 0.000 1.083 493 L CA 2.042 56.757 54.840 -0.208 0.000 0.752 493 L CB -0.654 41.352 42.059 -0.087 0.000 0.899 493 L HN 0.349 nan 8.230 nan 0.000 0.433 494 A N -1.158 121.575 122.820 -0.145 0.000 1.930 494 A HA -0.149 3.784 4.320 -0.645 0.000 0.217 494 A C 2.154 179.642 177.584 -0.160 0.000 1.175 494 A CA 1.448 53.410 52.037 -0.124 0.000 0.627 494 A CB -0.460 18.473 19.000 -0.112 0.000 0.815 494 A HN 0.503 nan 8.150 nan 0.000 0.443 495 E N -0.331 119.765 120.200 -0.174 0.000 2.072 495 E HA -0.201 3.762 4.350 -0.645 0.000 0.191 495 E C 2.220 178.598 176.600 -0.371 0.000 0.985 495 E CA 1.242 57.564 56.400 -0.129 0.000 0.801 495 E CB -0.333 29.402 29.700 0.058 0.000 0.750 495 E HN 0.713 nan 8.360 nan 0.000 0.452 496 R N 1.120 121.143 120.500 -0.794 0.000 2.073 496 R HA -0.113 3.840 4.340 -0.645 0.000 0.234 496 R C 1.854 177.938 176.300 -0.360 0.000 1.134 496 R CA 1.837 57.236 56.100 -1.168 0.000 0.952 496 R CB -0.169 29.515 30.300 -1.027 0.000 0.850 496 R HN 0.171 nan 8.270 nan 0.000 0.433 497 N N -0.255 118.338 118.700 -0.177 0.000 2.058 497 N HA -0.164 4.189 4.740 -0.645 0.000 0.191 497 N C 1.813 177.302 175.510 -0.035 0.000 1.037 497 N CA 1.213 54.278 53.050 0.025 0.000 0.848 497 N CB -0.122 38.377 38.487 0.019 0.000 1.021 497 N HN 0.028 nan 8.380 nan 0.000 0.422 498 V N 1.761 121.626 119.914 -0.082 0.000 2.407 498 V HA -0.227 3.506 4.120 -0.645 0.000 0.248 498 V C 2.213 178.243 176.094 -0.107 0.000 1.055 498 V CA 1.747 63.989 62.300 -0.098 0.000 1.049 498 V CB -0.325 31.417 31.823 -0.136 0.000 0.662 498 V HN 0.314 nan 8.190 nan 0.000 0.455 499 E N -0.112 120.037 120.200 -0.085 0.000 2.077 499 E HA -0.305 3.658 4.350 -0.645 0.000 0.193 499 E C 2.341 178.897 176.600 -0.074 0.000 0.989 499 E CA 1.535 57.908 56.400 -0.044 0.000 0.800 499 E CB -0.197 29.531 29.700 0.047 0.000 0.746 499 E HN 0.487 nan 8.360 nan 0.000 0.452 500 R N 0.837 121.269 120.500 -0.112 0.000 2.075 500 R HA -0.045 3.908 4.340 -0.645 0.000 0.232 500 R C 2.168 178.331 176.300 -0.227 0.000 1.126 500 R CA 1.500 57.468 56.100 -0.221 0.000 0.963 500 R CB -0.642 29.364 30.300 -0.490 0.000 0.858 500 R HN 0.306 nan 8.270 nan 0.000 0.435 501 I N 0.009 120.453 120.570 -0.209 0.000 2.179 501 I HA -0.279 3.504 4.170 -0.645 0.000 0.242 501 I C 2.144 178.152 176.117 -0.181 0.000 1.088 501 I CA 1.437 62.601 61.300 -0.227 0.000 1.357 501 I CB -0.242 37.525 38.000 -0.388 0.000 1.051 501 I HN 0.160 nan 8.210 nan 0.000 0.409 502 I N 0.496 120.971 120.570 -0.158 0.000 2.226 502 I HA -0.296 3.487 4.170 -0.645 0.000 0.245 502 I C 2.503 178.562 176.117 -0.098 0.000 1.100 502 I CA 1.465 62.682 61.300 -0.139 0.000 1.374 502 I CB -0.336 37.590 38.000 -0.122 0.000 1.057 502 I HN 0.179 nan 8.210 nan 0.000 0.413 503 K N 0.181 120.529 120.400 -0.087 0.000 2.025 503 K HA -0.171 3.762 4.320 -0.645 0.000 0.207 503 K C 2.166 178.734 176.600 -0.053 0.000 1.049 503 K CA 1.172 57.422 56.287 -0.062 0.000 0.933 503 K CB 0.007 32.471 32.500 -0.061 0.000 0.714 503 K HN 0.294 nan 8.250 nan 0.000 0.438 504 Q N 0.124 119.880 119.800 -0.072 0.000 2.297 504 Q HA -0.029 3.924 4.340 -0.645 0.000 0.203 504 Q C 0.981 176.981 176.000 0.000 0.000 0.931 504 Q CA 1.114 56.891 55.803 -0.044 0.000 0.885 504 Q CB 0.271 28.964 28.738 -0.075 0.000 0.991 504 Q HN 0.304 nan 8.270 nan 0.000 0.498 505 D N -0.133 120.269 120.400 0.004 0.000 2.379 505 D HA 0.068 4.321 4.640 -0.645 0.000 0.218 505 D C 0.856 177.217 176.300 0.101 0.000 1.006 505 D CA 0.165 54.219 54.000 0.090 0.000 0.893 505 D CB 0.663 41.566 40.800 0.172 0.000 1.019 505 D HN -0.084 nan 8.370 nan 0.000 0.503 506 V N 0.000 119.888 119.914 -0.043 0.000 2.409 506 V HA 0.000 3.733 4.120 -0.645 0.000 0.244 506 V CA 0.000 62.232 62.300 -0.114 0.000 1.235 506 V CB 0.000 31.621 31.823 -0.337 0.000 1.184 506 V HN 0.000 nan 8.190 nan 0.000 0.556