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 2ddx_1_A DATA FIRST_RESID 1 DATA SEQUENCE LDGVLVPESG ILVSVGQDVD SVNDYASALG TIPAGVTNYV GIVNLDGLNS DATA SEQUENCE DADAGAGRNN IAELANAYPT SALVVGVSMN GEVDAVASGR YNANIDTLLN DATA SEQUENCE TLAGYDRPVY LRWAYEVDGP WNGHSPSGIV TSFQYVHDRI IALGHQAKIS DATA SEQUENCE LVWQVASYcP TPGGQLDQWW PGSEYVDWVG LSYFAPQDcN WDRVNEAAQF DATA SEQUENCE ARSKGKPLFL NESTPQRYQV ADLTYSADPA KGTNRQSKTS QQLWDEWFAP DATA SEQUENCE YFQFMSDNSD IVKGFTYINA DWDSQWRWAA PYNEGYWGDS RVQANALIKS DATA SEQUENCE NWQQEIAKGQ YINHSETLFE TLGY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.931 176.870 0.101 0.000 1.165 1 L CA 0.000 54.899 54.840 0.098 0.000 0.813 1 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 2 D N 3.130 123.620 120.400 0.149 0.000 2.837 2 D HA -0.135 4.502 4.640 -0.006 0.000 0.230 2 D C 1.007 177.350 176.300 0.072 0.000 1.152 2 D CA 2.153 56.224 54.000 0.118 0.000 0.736 2 D CB -1.221 39.636 40.800 0.097 0.000 1.084 2 D HN 1.419 nan 8.370 nan 0.000 0.429 3 G N -1.697 107.152 108.800 0.082 0.000 2.195 3 G HA2 -0.371 3.585 3.960 -0.006 0.000 0.246 3 G HA3 -0.371 3.585 3.960 -0.006 0.000 0.246 3 G C 1.158 176.089 174.900 0.053 0.000 0.984 3 G CA 0.796 45.917 45.100 0.036 0.000 0.633 3 G HN 1.155 nan 8.290 nan 0.000 0.525 4 V N -1.063 118.895 119.914 0.074 0.000 2.759 4 V HA 0.302 4.418 4.120 -0.006 0.000 0.256 4 V C 2.036 178.201 176.094 0.119 0.000 1.080 4 V CA 2.045 64.387 62.300 0.070 0.000 1.101 4 V CB -0.316 31.532 31.823 0.041 0.000 0.698 4 V HN 0.420 nan 8.190 nan 0.000 0.477 5 L N 0.697 122.034 121.223 0.190 0.000 2.818 5 L HA 0.356 4.692 4.340 -0.006 0.000 0.243 5 L C 0.054 177.215 176.870 0.486 0.000 1.185 5 L CA -0.222 54.804 54.840 0.310 0.000 0.988 5 L CB 0.834 43.043 42.059 0.249 0.000 1.292 5 L HN 0.137 nan 8.230 nan 0.000 0.519 6 V N 2.168 122.231 119.914 0.248 0.000 2.383 6 V HA 0.271 4.388 4.120 -0.006 0.000 0.275 6 V C -1.790 174.351 176.094 0.078 0.000 1.036 6 V CA -1.540 60.803 62.300 0.071 0.000 0.889 6 V CB 1.021 32.668 31.823 -0.293 0.000 0.985 6 V HN 0.080 nan 8.190 nan 0.000 0.459 7 P HA 0.166 nan 4.420 nan 0.000 0.269 7 P C 0.585 177.898 177.300 0.022 0.000 1.209 7 P CA -0.080 63.076 63.100 0.093 0.000 0.776 7 P CB 1.182 32.949 31.700 0.111 0.000 0.876 8 E N 0.664 120.878 120.200 0.023 0.000 2.077 8 E HA -0.073 4.273 4.350 -0.006 0.000 0.193 8 E C 0.589 177.182 176.600 -0.012 0.000 0.989 8 E CA 1.173 57.572 56.400 -0.001 0.000 0.800 8 E CB 0.039 29.743 29.700 0.007 0.000 0.746 8 E HN 0.630 nan 8.360 nan 0.000 0.452 9 S N -1.219 114.480 115.700 -0.002 0.000 2.556 9 S HA 0.664 5.131 4.470 -0.006 0.000 0.271 9 S C -0.155 174.441 174.600 -0.006 0.000 1.135 9 S CA -0.419 57.772 58.200 -0.015 0.000 0.858 9 S CB 2.374 65.561 63.200 -0.022 0.000 1.114 9 S HN 0.373 nan 8.310 nan 0.000 0.468 10 G N 0.405 109.189 108.800 -0.026 0.000 2.619 10 G HA2 0.109 4.066 3.960 -0.006 0.000 0.686 10 G HA3 0.109 4.066 3.960 -0.006 0.000 0.686 10 G C -1.272 173.629 174.900 0.001 0.000 1.256 10 G CA -0.593 44.490 45.100 -0.027 0.000 0.826 10 G HN 1.182 nan 8.290 nan 0.000 0.619 11 I N 0.889 121.469 120.570 0.016 0.000 2.382 11 I HA 0.328 4.494 4.170 -0.006 0.000 0.285 11 I C 0.407 176.556 176.117 0.053 0.000 1.007 11 I CA -0.883 60.462 61.300 0.076 0.000 1.142 11 I CB 1.579 39.699 38.000 0.198 0.000 1.289 11 I HN 0.613 nan 8.210 nan 0.000 0.453 12 L N 8.678 129.845 121.223 -0.093 0.000 2.513 12 L HA 0.139 4.476 4.340 -0.006 0.000 0.272 12 L C -0.287 176.324 176.870 -0.433 0.000 1.187 12 L CA 0.512 55.235 54.840 -0.194 0.000 0.895 12 L CB 0.690 42.584 42.059 -0.275 0.000 1.147 12 L HN 0.324 nan 8.230 nan 0.000 0.483 13 V N 6.027 125.728 119.914 -0.355 0.000 2.368 13 V HA 0.481 4.598 4.120 -0.006 0.000 0.266 13 V C 0.317 176.209 176.094 -0.337 0.000 1.045 13 V CA 0.069 61.999 62.300 -0.616 0.000 0.899 13 V CB 0.479 32.174 31.823 -0.213 0.000 1.006 13 V HN 0.987 nan 8.190 nan 0.000 0.470 14 S N 4.642 120.114 115.700 -0.381 0.000 2.599 14 S HA 0.897 5.363 4.470 -0.006 0.000 0.294 14 S C -0.915 173.666 174.600 -0.032 0.000 1.094 14 S CA -0.760 57.368 58.200 -0.121 0.000 0.931 14 S CB 2.311 65.486 63.200 -0.043 0.000 1.093 14 S HN 0.309 nan 8.310 nan 0.000 0.488 15 V N 0.515 120.370 119.914 -0.100 0.000 2.914 15 V HA 0.938 5.054 4.120 -0.006 0.000 0.314 15 V C 0.619 176.603 176.094 -0.184 0.000 1.084 15 V CA 0.032 62.231 62.300 -0.168 0.000 0.963 15 V CB 1.892 33.420 31.823 -0.491 0.000 1.025 15 V HN 1.342 nan 8.190 nan 0.000 0.432 16 G N 1.449 110.137 108.800 -0.187 0.000 2.721 16 G HA2 0.630 4.586 3.960 -0.006 0.000 0.296 16 G HA3 0.630 4.586 3.960 -0.006 0.000 0.296 16 G C -0.966 173.794 174.900 -0.233 0.000 1.383 16 G CA -0.060 44.923 45.100 -0.194 0.000 0.788 16 G HN 0.726 nan 8.290 nan 0.000 0.500 17 Q N -1.001 118.659 119.800 -0.233 0.000 2.074 17 Q HA 0.354 4.690 4.340 -0.006 0.000 0.265 17 Q C -1.112 174.829 176.000 -0.099 0.000 0.855 17 Q CA -0.432 55.282 55.803 -0.147 0.000 1.083 17 Q CB 0.416 29.139 28.738 -0.024 0.000 1.260 17 Q HN 0.601 nan 8.270 nan 0.000 0.427 18 D N -2.218 118.101 120.400 -0.136 0.000 2.602 18 D HA 0.284 4.920 4.640 -0.006 0.000 0.236 18 D C 0.470 176.723 176.300 -0.078 0.000 1.209 18 D CA -0.859 53.083 54.000 -0.097 0.000 0.831 18 D CB 1.306 42.032 40.800 -0.123 0.000 1.478 18 D HN -0.179 nan 8.370 nan 0.000 0.438 19 V N 0.747 120.636 119.914 -0.042 0.000 2.343 19 V HA -0.213 3.903 4.120 -0.006 0.000 0.247 19 V C 1.424 177.527 176.094 0.015 0.000 1.051 19 V CA 2.091 64.391 62.300 -0.000 0.000 1.036 19 V CB -0.625 31.209 31.823 0.018 0.000 0.654 19 V HN 0.664 nan 8.190 nan 0.000 0.451 20 D N -0.022 120.373 120.400 -0.009 0.000 2.123 20 D HA -0.097 4.540 4.640 -0.006 0.000 0.200 20 D C 2.408 178.708 176.300 -0.000 0.000 0.976 20 D CA 1.583 55.584 54.000 0.002 0.000 0.831 20 D CB -0.134 40.660 40.800 -0.011 0.000 0.974 20 D HN 0.400 nan 8.370 nan 0.000 0.469 21 S N 0.447 116.121 115.700 -0.043 0.000 2.382 21 S HA -0.090 4.377 4.470 -0.006 0.000 0.228 21 S C 2.377 176.975 174.600 -0.003 0.000 1.027 21 S CA 0.415 58.584 58.200 -0.051 0.000 0.991 21 S CB -0.154 62.959 63.200 -0.145 0.000 0.823 21 S HN 0.076 nan 8.310 nan 0.000 0.469 22 V N 2.979 122.877 119.914 -0.027 0.000 2.295 22 V HA -0.177 3.939 4.120 -0.006 0.000 0.246 22 V C 2.159 178.325 176.094 0.120 0.000 1.049 22 V CA 1.597 63.885 62.300 -0.020 0.000 1.024 22 V CB -0.798 30.945 31.823 -0.132 0.000 0.648 22 V HN 0.415 nan 8.190 nan 0.000 0.447 23 N N 0.419 119.210 118.700 0.152 0.000 2.104 23 N HA -0.169 4.567 4.740 -0.006 0.000 0.190 23 N C 1.540 177.140 175.510 0.150 0.000 1.024 23 N CA 1.693 54.864 53.050 0.202 0.000 0.853 23 N CB -0.509 38.060 38.487 0.138 0.000 1.008 23 N HN 0.483 nan 8.380 nan 0.000 0.424 24 D N -0.335 120.132 120.400 0.111 0.000 2.117 24 D HA -0.153 4.483 4.640 -0.006 0.000 0.197 24 D C 1.841 178.212 176.300 0.118 0.000 0.987 24 D CA 0.652 54.706 54.000 0.089 0.000 0.829 24 D CB -0.462 40.375 40.800 0.061 0.000 0.961 24 D HN 0.357 nan 8.370 nan 0.000 0.460 25 Y N 1.664 121.979 120.300 0.025 0.000 2.145 25 Y HA -0.202 4.345 4.550 -0.004 0.000 0.286 25 Y C 2.289 178.226 175.900 0.062 0.000 1.145 25 Y CA 1.997 60.118 58.100 0.035 0.000 1.148 25 Y CB -0.373 38.106 38.460 0.032 0.000 0.981 25 Y HN -0.051 nan 8.280 nan 0.000 0.507 26 A N -0.567 122.406 122.820 0.255 0.000 1.908 26 A HA -0.195 4.121 4.320 -0.006 0.000 0.218 26 A C 2.397 180.009 177.584 0.047 0.000 1.181 26 A CA 2.183 54.324 52.037 0.174 0.000 0.627 26 A CB -1.196 17.989 19.000 0.310 0.000 0.818 26 A HN 0.526 nan 8.150 nan 0.000 0.445 27 S N -0.302 115.431 115.700 0.054 0.000 2.355 27 S HA 0.028 4.494 4.470 -0.006 0.000 0.222 27 S C 2.323 176.911 174.600 -0.020 0.000 1.031 27 S CA 1.103 59.314 58.200 0.019 0.000 0.993 27 S CB -0.455 62.763 63.200 0.029 0.000 0.859 27 S HN 0.794 nan 8.310 nan 0.000 0.453 28 A N 0.778 123.574 122.820 -0.041 0.000 1.930 28 A HA 0.058 4.374 4.320 -0.006 0.000 0.217 28 A C 1.820 179.342 177.584 -0.104 0.000 1.175 28 A CA 1.169 53.169 52.037 -0.061 0.000 0.627 28 A CB -0.397 18.571 19.000 -0.054 0.000 0.815 28 A HN 0.396 nan 8.150 nan 0.000 0.443 29 L N -0.953 120.154 121.223 -0.193 0.000 2.592 29 L HA 0.279 4.615 4.340 -0.006 0.000 0.227 29 L C 1.491 178.300 176.870 -0.100 0.000 1.127 29 L CA 0.975 55.697 54.840 -0.197 0.000 0.884 29 L CB -0.296 41.516 42.059 -0.412 0.000 1.065 29 L HN 0.530 nan 8.230 nan 0.000 0.457 30 G N 0.228 108.989 108.800 -0.066 0.000 2.338 30 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.296 30 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.296 30 G C 0.311 175.210 174.900 -0.002 0.000 1.040 30 G CA 0.710 45.797 45.100 -0.022 0.000 1.004 30 G HN 0.340 nan 8.290 nan 0.000 0.509 31 T N -0.881 113.679 114.554 0.009 0.000 2.900 31 T HA 0.611 4.957 4.350 -0.006 0.000 0.303 31 T C -0.115 174.638 174.700 0.088 0.000 1.142 31 T CA -0.706 61.425 62.100 0.052 0.000 1.007 31 T CB 1.044 69.954 68.868 0.070 0.000 1.156 31 T HN 0.503 nan 8.240 nan 0.000 0.490 32 I N 5.027 125.628 120.570 0.052 0.000 2.304 32 I HA 0.324 4.491 4.170 -0.006 0.000 0.291 32 I C -2.115 174.039 176.117 0.060 0.000 1.018 32 I CA -2.263 59.036 61.300 -0.001 0.000 1.260 32 I CB 1.553 39.325 38.000 -0.380 0.000 1.390 32 I HN 0.425 nan 8.210 nan 0.000 0.475 33 P HA 0.062 nan 4.420 nan 0.000 0.268 33 P C 0.413 177.785 177.300 0.120 0.000 1.205 33 P CA -0.125 63.050 63.100 0.126 0.000 0.771 33 P CB 1.035 32.741 31.700 0.011 0.000 0.858 34 A N 2.825 125.743 122.820 0.164 0.000 1.969 34 A HA 0.211 4.528 4.320 -0.006 0.000 0.218 34 A C 1.148 178.829 177.584 0.162 0.000 1.169 34 A CA 1.732 53.896 52.037 0.212 0.000 0.635 34 A CB -0.904 18.189 19.000 0.154 0.000 0.810 34 A HN 0.632 nan 8.150 nan 0.000 0.445 35 G N -1.434 107.399 108.800 0.056 0.000 2.667 35 G HA2 0.560 4.516 3.960 -0.006 0.000 0.298 35 G HA3 0.560 4.516 3.960 -0.006 0.000 0.298 35 G C -1.023 173.828 174.900 -0.081 0.000 1.377 35 G CA 0.156 45.272 45.100 0.026 0.000 0.964 35 G HN 1.013 nan 8.290 nan 0.000 0.493 36 V N -1.466 118.379 119.914 -0.115 0.000 2.876 36 V HA 0.946 5.062 4.120 -0.006 0.000 0.312 36 V C -0.440 175.551 176.094 -0.173 0.000 1.085 36 V CA -0.847 61.322 62.300 -0.219 0.000 0.945 36 V CB 1.661 33.248 31.823 -0.393 0.000 1.017 36 V HN 0.768 nan 8.190 nan 0.000 0.428 37 T N 4.000 118.432 114.554 -0.203 0.000 2.848 37 T HA 0.589 4.936 4.350 -0.006 0.000 0.285 37 T C -0.571 173.968 174.700 -0.268 0.000 0.995 37 T CA -0.438 61.514 62.100 -0.247 0.000 0.970 37 T CB 1.240 69.949 68.868 -0.265 0.000 0.976 37 T HN 0.926 nan 8.240 nan 0.000 0.441 38 N N 0.397 118.903 118.700 -0.323 0.000 2.902 38 N HA 0.565 5.301 4.740 -0.006 0.000 0.268 38 N C -1.742 173.492 175.510 -0.460 0.000 1.450 38 N CA -0.756 52.133 53.050 -0.268 0.000 0.819 38 N CB 2.181 40.596 38.487 -0.121 0.000 1.540 38 N HN 0.428 nan 8.380 nan 0.000 0.545 39 Y N 0.279 120.515 120.300 -0.106 0.000 2.485 39 Y HA 0.534 5.080 4.550 -0.006 0.000 0.345 39 Y C -0.204 175.679 175.900 -0.029 0.000 0.998 39 Y CA -0.780 57.269 58.100 -0.084 0.000 1.059 39 Y CB 1.794 40.198 38.460 -0.094 0.000 1.234 39 Y HN 0.142 nan 8.280 nan 0.000 0.461 40 V N -0.674 119.343 119.914 0.171 0.000 2.789 40 V HA 0.999 5.116 4.120 -0.006 0.000 0.311 40 V C -0.281 175.876 176.094 0.104 0.000 1.073 40 V CA -0.890 61.476 62.300 0.110 0.000 0.921 40 V CB 1.550 33.421 31.823 0.080 0.000 1.009 40 V HN 0.920 nan 8.190 nan 0.000 0.426 41 G N 1.825 110.652 108.800 0.046 0.000 2.348 41 G HA2 0.534 4.490 3.960 -0.006 0.000 0.312 41 G HA3 0.534 4.490 3.960 -0.006 0.000 0.312 41 G C 0.145 175.013 174.900 -0.054 0.000 1.126 41 G CA -0.528 44.561 45.100 -0.017 0.000 0.865 41 G HN 0.933 nan 8.290 nan 0.000 0.474 42 I N 2.875 123.362 120.570 -0.138 0.000 2.546 42 I HA -0.074 4.092 4.170 -0.006 0.000 0.255 42 I C 2.407 178.406 176.117 -0.195 0.000 1.163 42 I CA 0.920 62.138 61.300 -0.136 0.000 1.457 42 I CB 0.250 38.123 38.000 -0.212 0.000 1.092 42 I HN 0.277 nan 8.210 nan 0.000 0.434 43 V N 0.927 120.660 119.914 -0.303 0.000 2.358 43 V HA -0.183 3.933 4.120 -0.006 0.000 0.246 43 V C 1.804 177.896 176.094 -0.003 0.000 1.047 43 V CA 1.887 63.992 62.300 -0.325 0.000 1.035 43 V CB -0.659 30.986 31.823 -0.297 0.000 0.658 43 V HN 0.460 nan 8.190 nan 0.000 0.452 44 N N -0.881 117.816 118.700 -0.005 0.000 2.197 44 N HA 0.245 4.982 4.740 -0.006 0.000 0.201 44 N C 0.729 176.266 175.510 0.045 0.000 1.148 44 N CA 0.010 53.083 53.050 0.039 0.000 0.883 44 N CB 0.886 39.388 38.487 0.025 0.000 1.012 44 N HN 0.300 nan 8.380 nan 0.000 0.507 45 L N 2.184 123.430 121.223 0.039 0.000 3.737 45 L HA -0.213 4.123 4.340 -0.006 0.000 0.418 45 L C -0.519 176.378 176.870 0.045 0.000 1.216 45 L CA 0.489 55.360 54.840 0.051 0.000 0.915 45 L CB -1.638 40.463 42.059 0.070 0.000 1.834 45 L HN 0.288 nan 8.230 nan 0.000 0.943 46 D N 0.737 121.156 120.400 0.032 0.000 2.450 46 D HA 0.284 4.921 4.640 -0.006 0.000 0.247 46 D C 1.300 177.622 176.300 0.036 0.000 1.162 46 D CA 0.684 54.701 54.000 0.029 0.000 0.879 46 D CB 1.442 42.251 40.800 0.015 0.000 1.163 46 D HN 0.384 nan 8.370 nan 0.000 0.472 47 G N 1.614 110.435 108.800 0.035 0.000 2.176 47 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.232 47 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.232 47 G C 0.550 175.476 174.900 0.044 0.000 0.986 47 G CA 0.324 45.446 45.100 0.036 0.000 0.643 47 G HN 0.540 nan 8.290 nan 0.000 0.522 48 L N 0.840 122.096 121.223 0.056 0.000 2.034 48 L HA 0.369 4.706 4.340 -0.006 0.000 0.203 48 L C 1.880 178.800 176.870 0.083 0.000 1.074 48 L CA 2.911 57.795 54.840 0.074 0.000 0.748 48 L CB -0.423 41.685 42.059 0.081 0.000 0.905 48 L HN 0.327 nan 8.230 nan 0.000 0.439 49 N N -1.660 117.083 118.700 0.072 0.000 2.184 49 N HA 0.167 4.903 4.740 -0.006 0.000 0.206 49 N C -0.666 174.877 175.510 0.055 0.000 1.151 49 N CA 0.404 53.498 53.050 0.073 0.000 0.878 49 N CB 0.582 39.109 38.487 0.066 0.000 1.014 49 N HN 0.402 nan 8.380 nan 0.000 0.512 50 S N -1.151 114.575 115.700 0.044 0.000 2.615 50 S HA 0.310 4.776 4.470 -0.006 0.000 0.269 50 S C -1.827 172.790 174.600 0.028 0.000 1.161 50 S CA -1.103 57.117 58.200 0.034 0.000 0.817 50 S CB 1.425 64.643 63.200 0.031 0.000 1.131 50 S HN -0.191 nan 8.310 nan 0.000 0.467 51 D N 1.288 121.701 120.400 0.022 0.000 2.488 51 D HA 0.522 5.158 4.640 -0.006 0.000 0.238 51 D C -0.076 176.234 176.300 0.016 0.000 1.138 51 D CA 0.812 54.821 54.000 0.016 0.000 0.873 51 D CB 1.004 41.813 40.800 0.014 0.000 1.183 51 D HN 0.913 nan 8.370 nan 0.000 0.458 52 A N 2.088 124.914 122.820 0.009 0.000 2.359 52 A HA 0.462 4.778 4.320 -0.006 0.000 0.303 52 A C -1.094 176.481 177.584 -0.016 0.000 1.066 52 A CA -0.712 51.327 52.037 0.003 0.000 0.730 52 A CB 1.479 20.482 19.000 0.005 0.000 1.211 52 A HN 0.375 nan 8.150 nan 0.000 0.439 53 D N 2.236 122.630 120.400 -0.010 0.000 2.479 53 D HA 0.529 5.166 4.640 -0.006 0.000 0.246 53 D C -0.177 176.111 176.300 -0.019 0.000 1.336 53 D CA 0.257 54.234 54.000 -0.038 0.000 0.967 53 D CB 1.610 42.417 40.800 0.013 0.000 1.275 53 D HN 0.536 nan 8.370 nan 0.000 0.577 54 A N 2.201 124.910 122.820 -0.185 0.000 2.713 54 A HA 0.600 4.916 4.320 -0.006 0.000 0.296 54 A C 1.326 178.321 177.584 -0.982 0.000 1.255 54 A CA 0.197 52.080 52.037 -0.257 0.000 0.955 54 A CB -0.273 18.600 19.000 -0.212 0.000 1.149 54 A HN 0.961 nan 8.150 nan 0.000 0.538 55 G N -1.772 106.240 108.800 -1.312 0.000 2.176 55 G HA2 -0.003 3.954 3.960 -0.006 0.000 0.253 55 G HA3 -0.003 3.954 3.960 -0.006 0.000 0.253 55 G C 0.712 174.763 174.900 -1.414 0.000 0.979 55 G CA 0.271 43.947 45.100 -2.374 0.000 0.641 55 G HN 1.754 nan 8.290 nan 0.000 0.530 56 A N -0.160 122.097 122.820 -0.938 0.000 2.637 56 A HA 0.787 5.104 4.320 -0.006 0.000 0.293 56 A C 1.426 178.814 177.584 -0.327 0.000 1.216 56 A CA 1.167 52.833 52.037 -0.618 0.000 0.956 56 A CB -0.126 18.582 19.000 -0.487 0.000 1.174 56 A HN 2.458 nan 8.150 nan 0.000 0.525 57 G N -0.242 108.359 108.800 -0.331 0.000 2.675 57 G HA2 -0.053 3.903 3.960 -0.006 0.000 0.686 57 G HA3 -0.053 3.903 3.960 -0.006 0.000 0.686 57 G C -0.383 174.424 174.900 -0.155 0.000 1.215 57 G CA -0.437 44.537 45.100 -0.210 0.000 0.777 57 G HN 0.762 nan 8.290 nan 0.000 0.638 58 R N 1.049 121.490 120.500 -0.098 0.000 2.347 58 R HA 0.297 4.634 4.340 -0.006 0.000 0.304 58 R C -0.067 176.209 176.300 -0.040 0.000 1.072 58 R CA -0.436 55.630 56.100 -0.057 0.000 0.980 58 R CB 0.181 30.463 30.300 -0.031 0.000 0.986 58 R HN 0.550 nan 8.270 nan 0.000 0.448 59 N N 3.351 122.037 118.700 -0.023 0.000 2.362 59 N HA 0.190 4.927 4.740 -0.006 0.000 0.298 59 N C -1.299 174.213 175.510 0.004 0.000 1.048 59 N CA -0.535 52.514 53.050 -0.003 0.000 0.858 59 N CB 1.626 40.127 38.487 0.025 0.000 1.218 59 N HN 0.543 nan 8.380 nan 0.000 0.488 60 N N 3.558 122.259 118.700 0.003 0.000 2.932 60 N HA 0.118 4.855 4.740 -0.006 0.000 0.242 60 N C 0.380 175.891 175.510 0.002 0.000 1.351 60 N CA -0.291 52.766 53.050 0.012 0.000 0.785 60 N CB 0.487 38.983 38.487 0.014 0.000 1.501 60 N HN 0.401 nan 8.380 nan 0.000 0.584 61 I N 1.323 121.895 120.570 0.004 0.000 2.315 61 I HA -0.147 4.019 4.170 -0.006 0.000 0.248 61 I C 2.258 178.338 176.117 -0.063 0.000 1.117 61 I CA 1.171 62.452 61.300 -0.031 0.000 1.404 61 I CB -0.950 37.051 38.000 0.002 0.000 1.071 61 I HN 0.546 nan 8.210 nan 0.000 0.419 62 A N 0.550 123.392 122.820 0.036 0.000 1.883 62 A HA -0.263 4.053 4.320 -0.006 0.000 0.217 62 A C 2.370 179.959 177.584 0.008 0.000 1.186 62 A CA 1.983 54.070 52.037 0.083 0.000 0.624 62 A CB -0.683 18.401 19.000 0.140 0.000 0.822 62 A HN 0.499 nan 8.150 nan 0.000 0.444 63 E N -0.737 119.469 120.200 0.009 0.000 2.072 63 E HA -0.188 4.159 4.350 -0.006 0.000 0.191 63 E C 1.931 178.527 176.600 -0.006 0.000 0.985 63 E CA 1.253 57.655 56.400 0.003 0.000 0.801 63 E CB -0.193 29.514 29.700 0.011 0.000 0.750 63 E HN 0.438 nan 8.360 nan 0.000 0.452 64 L N 0.826 122.048 121.223 -0.002 0.000 2.017 64 L HA -0.112 4.224 4.340 -0.006 0.000 0.208 64 L C 2.299 179.189 176.870 0.033 0.000 1.073 64 L CA 2.175 57.051 54.840 0.059 0.000 0.745 64 L CB -0.635 41.430 42.059 0.010 0.000 0.894 64 L HN 0.188 nan 8.230 nan 0.000 0.432 65 A N -0.557 122.166 122.820 -0.163 0.000 1.902 65 A HA -0.282 4.034 4.320 -0.006 0.000 0.217 65 A C 2.179 179.683 177.584 -0.133 0.000 1.181 65 A CA 1.967 53.820 52.037 -0.307 0.000 0.623 65 A CB -1.019 17.369 19.000 -1.021 0.000 0.818 65 A HN 0.631 nan 8.150 nan 0.000 0.443 66 N N -0.039 118.611 118.700 -0.083 0.000 2.244 66 N HA -0.016 4.720 4.740 -0.006 0.000 0.183 66 N C 1.602 177.061 175.510 -0.084 0.000 1.016 66 N CA 1.578 54.610 53.050 -0.031 0.000 0.866 66 N CB -0.287 38.199 38.487 -0.001 0.000 0.980 66 N HN 0.337 nan 8.380 nan 0.000 0.430 67 A N -1.159 121.580 122.820 -0.136 0.000 2.014 67 A HA 0.021 4.337 4.320 -0.006 0.000 0.218 67 A C 0.015 177.195 177.584 -0.674 0.000 1.163 67 A CA 0.819 52.627 52.037 -0.380 0.000 0.652 67 A CB -0.289 18.466 19.000 -0.409 0.000 0.808 67 A HN 0.425 nan 8.150 nan 0.000 0.449 68 Y N -0.683 119.598 120.300 -0.032 0.000 2.562 68 Y HA 0.281 4.827 4.550 -0.007 0.000 0.363 68 Y C -1.823 174.088 175.900 0.018 0.000 0.991 68 Y CA -2.125 55.964 58.100 -0.017 0.000 1.121 68 Y CB 0.849 39.300 38.460 -0.015 0.000 1.159 68 Y HN 0.219 nan 8.280 nan 0.000 0.651 69 P HA -0.087 nan 4.420 nan 0.000 0.223 69 P C 0.942 178.346 177.300 0.173 0.000 1.151 69 P CA 1.331 64.495 63.100 0.107 0.000 0.787 69 P CB 0.258 31.992 31.700 0.057 0.000 0.788 70 T N -4.318 110.336 114.554 0.167 0.000 3.266 70 T HA 0.361 4.708 4.350 -0.006 0.000 0.278 70 T C 0.289 175.165 174.700 0.294 0.000 1.010 70 T CA -0.420 61.716 62.100 0.061 0.000 0.909 70 T CB -0.491 68.369 68.868 -0.014 0.000 1.122 70 T HN -0.177 nan 8.240 nan 0.000 0.536 71 S N 1.391 117.355 115.700 0.441 0.000 2.568 71 S HA 0.804 5.270 4.470 -0.006 0.000 0.302 71 S C 0.323 175.160 174.600 0.395 0.000 1.082 71 S CA -0.887 57.582 58.200 0.448 0.000 1.009 71 S CB 1.518 64.882 63.200 0.272 0.000 1.069 71 S HN 0.733 nan 8.310 nan 0.000 0.500 72 A N 1.924 124.927 122.820 0.305 0.000 2.483 72 A HA 0.490 4.806 4.320 -0.006 0.000 0.238 72 A C -0.454 177.188 177.584 0.097 0.000 1.070 72 A CA -0.085 52.041 52.037 0.148 0.000 0.770 72 A CB -0.158 19.008 19.000 0.276 0.000 1.008 72 A HN 0.785 nan 8.150 nan 0.000 0.497 73 L N 2.479 123.725 121.223 0.038 0.000 2.313 73 L HA 0.465 4.801 4.340 -0.006 0.000 0.283 73 L C -0.918 175.966 176.870 0.024 0.000 1.013 73 L CA -0.674 54.159 54.840 -0.012 0.000 0.816 73 L CB 1.801 43.818 42.059 -0.069 0.000 1.236 73 L HN 0.456 nan 8.230 nan 0.000 0.419 74 V N 4.678 124.572 119.914 -0.034 0.000 2.448 74 V HA 0.478 4.594 4.120 -0.006 0.000 0.295 74 V C -0.285 175.691 176.094 -0.197 0.000 1.025 74 V CA -0.630 61.617 62.300 -0.088 0.000 0.859 74 V CB 2.087 33.817 31.823 -0.155 0.000 0.988 74 V HN 0.398 nan 8.190 nan 0.000 0.431 75 V N 3.583 123.386 119.914 -0.185 0.000 2.482 75 V HA 0.665 4.781 4.120 -0.006 0.000 0.295 75 V C 0.599 176.559 176.094 -0.224 0.000 1.026 75 V CA -0.467 61.709 62.300 -0.208 0.000 0.856 75 V CB 1.913 33.691 31.823 -0.075 0.000 1.001 75 V HN 0.950 nan 8.190 nan 0.000 0.424 76 G N 3.341 111.874 108.800 -0.446 0.000 2.353 76 G HA2 0.536 4.492 3.960 -0.006 0.000 0.284 76 G HA3 0.536 4.492 3.960 -0.006 0.000 0.284 76 G C -0.702 174.300 174.900 0.170 0.000 1.172 76 G CA -0.285 44.649 45.100 -0.276 0.000 0.854 76 G HN 0.578 nan 8.290 nan 0.000 0.485 77 V N 2.059 122.185 119.914 0.353 0.000 2.350 77 V HA 0.371 4.487 4.120 -0.006 0.000 0.285 77 V C 0.549 176.680 176.094 0.061 0.000 1.014 77 V CA -0.835 61.574 62.300 0.180 0.000 0.831 77 V CB 1.016 32.846 31.823 0.013 0.000 1.000 77 V HN 0.773 nan 8.190 nan 0.000 0.433 78 S N 5.017 120.767 115.700 0.082 0.000 2.565 78 S HA 0.353 4.819 4.470 -0.006 0.000 0.274 78 S C 1.096 175.506 174.600 -0.317 0.000 1.309 78 S CA -0.663 57.405 58.200 -0.220 0.000 1.043 78 S CB 0.784 63.925 63.200 -0.099 0.000 0.939 78 S HN 0.611 nan 8.310 nan 0.000 0.504 79 M N 2.946 122.339 119.600 -0.345 0.000 2.595 79 M HA 0.102 4.578 4.480 -0.006 0.000 0.248 79 M C 0.484 176.645 176.300 -0.230 0.000 1.119 79 M CA 0.487 55.599 55.300 -0.314 0.000 1.079 79 M CB -2.028 30.442 32.600 -0.218 0.000 1.472 79 M HN 0.814 nan 8.290 nan 0.000 0.501 80 N N 1.115 119.702 118.700 -0.188 0.000 2.721 80 N HA -0.192 4.545 4.740 -0.006 0.000 0.249 80 N C 0.760 176.207 175.510 -0.106 0.000 1.072 80 N CA 0.268 53.233 53.050 -0.141 0.000 0.710 80 N CB -1.584 36.815 38.487 -0.148 0.000 0.993 80 N HN 0.665 nan 8.380 nan 0.000 0.547 81 G N -0.949 107.794 108.800 -0.095 0.000 2.162 81 G HA2 -0.328 3.629 3.960 -0.006 0.000 0.260 81 G HA3 -0.328 3.629 3.960 -0.006 0.000 0.260 81 G C 0.185 175.076 174.900 -0.015 0.000 0.976 81 G CA 0.536 45.604 45.100 -0.053 0.000 0.655 81 G HN 0.474 nan 8.290 nan 0.000 0.533 82 E N -0.344 119.835 120.200 -0.035 0.000 2.869 82 E HA 0.287 4.633 4.350 -0.006 0.000 0.207 82 E C 1.734 178.352 176.600 0.031 0.000 0.986 82 E CA 0.094 56.498 56.400 0.007 0.000 1.131 82 E CB 0.597 30.284 29.700 -0.022 0.000 1.098 82 E HN 0.325 nan 8.360 nan 0.000 0.459 83 V N 1.022 120.966 119.914 0.050 0.000 2.469 83 V HA -0.242 3.874 4.120 -0.006 0.000 0.251 83 V C 1.376 177.529 176.094 0.099 0.000 1.064 83 V CA 2.012 64.347 62.300 0.057 0.000 1.066 83 V CB 0.089 31.943 31.823 0.051 0.000 0.667 83 V HN 0.171 nan 8.190 nan 0.000 0.461 84 D N 0.342 120.803 120.400 0.103 0.000 2.117 84 D HA -0.086 4.550 4.640 -0.006 0.000 0.198 84 D C 2.200 178.558 176.300 0.096 0.000 0.982 84 D CA 1.581 55.638 54.000 0.094 0.000 0.828 84 D CB -0.272 40.577 40.800 0.081 0.000 0.967 84 D HN 0.545 nan 8.370 nan 0.000 0.464 85 A N 0.734 123.631 122.820 0.128 0.000 1.969 85 A HA -0.108 4.209 4.320 -0.006 0.000 0.218 85 A C 2.529 180.241 177.584 0.214 0.000 1.169 85 A CA 0.945 53.078 52.037 0.161 0.000 0.635 85 A CB -0.612 18.537 19.000 0.248 0.000 0.810 85 A HN 0.128 nan 8.150 nan 0.000 0.445 86 V N -0.135 119.938 119.914 0.264 0.000 2.295 86 V HA -0.250 3.866 4.120 -0.006 0.000 0.246 86 V C 3.043 179.199 176.094 0.104 0.000 1.049 86 V CA 1.936 64.396 62.300 0.267 0.000 1.024 86 V CB -1.209 30.737 31.823 0.205 0.000 0.648 86 V HN 0.599 nan 8.190 nan 0.000 0.447 87 A N -0.561 122.311 122.820 0.086 0.000 2.019 87 A HA -0.176 4.140 4.320 -0.006 0.000 0.219 87 A C 2.351 179.914 177.584 -0.036 0.000 1.164 87 A CA 2.046 54.097 52.037 0.023 0.000 0.644 87 A CB -0.512 18.528 19.000 0.066 0.000 0.805 87 A HN 0.514 nan 8.150 nan 0.000 0.449 88 S N -1.823 113.872 115.700 -0.009 0.000 2.562 88 S HA 0.329 4.795 4.470 -0.006 0.000 0.221 88 S C 1.412 175.969 174.600 -0.071 0.000 0.975 88 S CA 0.900 59.082 58.200 -0.029 0.000 0.918 88 S CB 0.079 63.275 63.200 -0.005 0.000 0.772 88 S HN 1.593 nan 8.310 nan 0.000 0.531 89 G N 1.571 110.308 108.800 -0.105 0.000 2.163 89 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.213 89 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.213 89 G C 0.805 175.629 174.900 -0.126 0.000 0.991 89 G CA -0.108 44.901 45.100 -0.152 0.000 0.653 89 G HN 0.359 nan 8.290 nan 0.000 0.518 90 R N -0.605 119.803 120.500 -0.154 0.000 2.280 90 R HA 0.081 4.418 4.340 -0.006 0.000 0.207 90 R C 0.724 176.653 176.300 -0.619 0.000 1.043 90 R CA 1.006 56.884 56.100 -0.371 0.000 1.006 90 R CB -0.137 29.875 30.300 -0.481 0.000 0.885 90 R HN 0.586 nan 8.270 nan 0.000 0.467 91 Y N -0.576 119.722 120.300 -0.003 0.000 2.706 91 Y HA 0.246 4.792 4.550 -0.006 0.000 0.255 91 Y C 1.097 177.023 175.900 0.044 0.000 1.163 91 Y CA -0.679 57.440 58.100 0.031 0.000 1.174 91 Y CB 0.137 38.630 38.460 0.055 0.000 1.200 91 Y HN -0.106 nan 8.280 nan 0.000 0.544 92 N N 0.960 119.703 118.700 0.073 0.000 2.188 92 N HA -0.136 4.601 4.740 -0.006 0.000 0.184 92 N C 2.057 177.647 175.510 0.134 0.000 1.018 92 N CA 1.322 54.428 53.050 0.094 0.000 0.858 92 N CB -0.136 38.377 38.487 0.043 0.000 0.989 92 N HN 0.437 nan 8.380 nan 0.000 0.426 93 A N 1.106 123.983 122.820 0.095 0.000 1.930 93 A HA -0.109 4.208 4.320 -0.006 0.000 0.217 93 A C 2.008 179.663 177.584 0.119 0.000 1.175 93 A CA 1.321 53.413 52.037 0.092 0.000 0.627 93 A CB -0.455 18.581 19.000 0.060 0.000 0.815 93 A HN 0.212 nan 8.150 nan 0.000 0.443 94 N N 0.283 119.075 118.700 0.154 0.000 2.120 94 N HA -0.098 4.638 4.740 -0.006 0.000 0.188 94 N C 1.539 177.158 175.510 0.182 0.000 1.024 94 N CA 1.502 54.655 53.050 0.172 0.000 0.852 94 N CB -0.486 38.135 38.487 0.224 0.000 1.003 94 N HN 0.575 nan 8.380 nan 0.000 0.424 95 I N 0.904 121.606 120.570 0.220 0.000 2.179 95 I HA -0.253 3.913 4.170 -0.006 0.000 0.242 95 I C 1.473 177.688 176.117 0.163 0.000 1.088 95 I CA 1.180 62.617 61.300 0.230 0.000 1.357 95 I CB -0.225 37.939 38.000 0.273 0.000 1.051 95 I HN 0.029 nan 8.210 nan 0.000 0.409 96 D N 0.417 120.904 120.400 0.144 0.000 2.117 96 D HA -0.148 4.488 4.640 -0.006 0.000 0.197 96 D C 2.236 178.595 176.300 0.099 0.000 0.987 96 D CA 1.600 55.665 54.000 0.109 0.000 0.829 96 D CB -0.424 40.431 40.800 0.092 0.000 0.961 96 D HN 0.250 nan 8.370 nan 0.000 0.460 97 T N 1.240 115.851 114.554 0.095 0.000 2.746 97 T HA -0.139 4.207 4.350 -0.006 0.000 0.267 97 T C 1.900 176.644 174.700 0.073 0.000 1.039 97 T CA 0.556 62.701 62.100 0.075 0.000 1.142 97 T CB -0.330 68.582 68.868 0.073 0.000 0.866 97 T HN 0.033 nan 8.240 nan 0.000 0.444 98 L N 1.061 122.345 121.223 0.101 0.000 1.989 98 L HA -0.010 4.327 4.340 -0.006 0.000 0.211 98 L C 2.157 179.073 176.870 0.077 0.000 1.071 98 L CA 1.699 56.602 54.840 0.105 0.000 0.749 98 L CB -0.771 41.380 42.059 0.153 0.000 0.890 98 L HN 0.253 nan 8.230 nan 0.000 0.431 99 L N -0.532 120.741 121.223 0.083 0.000 2.027 99 L HA -0.190 4.146 4.340 -0.006 0.000 0.206 99 L C 2.379 179.230 176.870 -0.032 0.000 1.074 99 L CA 1.206 56.082 54.840 0.060 0.000 0.745 99 L CB -0.885 41.244 42.059 0.115 0.000 0.898 99 L HN 0.361 nan 8.230 nan 0.000 0.433 100 N N -0.442 118.273 118.700 0.026 0.000 2.120 100 N HA -0.140 4.597 4.740 -0.006 0.000 0.188 100 N C 1.852 177.275 175.510 -0.146 0.000 1.024 100 N CA 1.829 54.859 53.050 -0.033 0.000 0.852 100 N CB -0.465 38.067 38.487 0.075 0.000 1.003 100 N HN 0.283 nan 8.380 nan 0.000 0.424 101 T N 1.943 116.445 114.554 -0.088 0.000 2.737 101 T HA 0.017 4.363 4.350 -0.006 0.000 0.265 101 T C 2.161 176.752 174.700 -0.182 0.000 1.038 101 T CA 0.641 62.658 62.100 -0.138 0.000 1.144 101 T CB -0.219 68.631 68.868 -0.030 0.000 0.866 101 T HN 0.132 nan 8.240 nan 0.000 0.434 102 L N 0.786 121.987 121.223 -0.037 0.000 2.083 102 L HA -0.051 4.285 4.340 -0.006 0.000 0.209 102 L C 3.033 179.878 176.870 -0.043 0.000 1.083 102 L CA 1.138 56.021 54.840 0.072 0.000 0.752 102 L CB -0.664 41.431 42.059 0.059 0.000 0.899 102 L HN 0.237 nan 8.230 nan 0.000 0.433 103 A N 0.343 123.016 122.820 -0.244 0.000 1.972 103 A HA -0.105 4.211 4.320 -0.006 0.000 0.219 103 A C 2.348 179.800 177.584 -0.219 0.000 1.169 103 A CA 1.516 53.346 52.037 -0.346 0.000 0.635 103 A CB -1.096 17.277 19.000 -1.045 0.000 0.810 103 A HN 0.449 nan 8.150 nan 0.000 0.446 104 G N -2.086 106.549 108.800 -0.276 0.000 2.509 104 G HA2 -0.139 3.817 3.960 -0.006 0.000 0.218 104 G HA3 -0.139 3.817 3.960 -0.006 0.000 0.218 104 G C 1.131 175.876 174.900 -0.258 0.000 1.124 104 G CA 0.833 45.771 45.100 -0.270 0.000 0.776 104 G HN 0.566 nan 8.290 nan 0.000 0.547 105 Y N 0.653 120.937 120.300 -0.028 0.000 2.529 105 Y HA 0.125 4.671 4.550 -0.006 0.000 0.290 105 Y C 0.718 176.616 175.900 -0.004 0.000 1.177 105 Y CA -0.485 57.610 58.100 -0.009 0.000 1.305 105 Y CB 0.041 38.489 38.460 -0.020 0.000 1.047 105 Y HN 0.140 nan 8.280 nan 0.000 0.522 106 D N 1.259 121.727 120.400 0.114 0.000 2.697 106 D HA -0.229 4.408 4.640 -0.006 0.000 0.235 106 D C 0.077 176.317 176.300 -0.099 0.000 1.167 106 D CA 0.911 55.002 54.000 0.152 0.000 0.656 106 D CB -0.888 40.027 40.800 0.191 0.000 1.025 106 D HN 0.611 nan 8.370 nan 0.000 0.419 107 R N -2.973 117.286 120.500 -0.401 0.000 2.733 107 R HA 0.639 4.976 4.340 -0.006 0.000 0.272 107 R C -3.464 172.312 176.300 -0.873 0.000 1.029 107 R CA -1.801 53.642 56.100 -1.096 0.000 0.888 107 R CB 0.865 30.825 30.300 -0.566 0.000 1.251 107 R HN -0.269 nan 8.270 nan 0.000 0.464 108 P HA 0.084 nan 4.420 nan 0.000 0.267 108 P C -0.839 176.220 177.300 -0.401 0.000 1.209 108 P CA -0.242 62.570 63.100 -0.480 0.000 0.763 108 P CB 0.750 32.252 31.700 -0.329 0.000 0.816 109 V N 5.536 125.199 119.914 -0.419 0.000 2.487 109 V HA 0.301 4.418 4.120 -0.006 0.000 0.298 109 V C -0.759 175.044 176.094 -0.485 0.000 1.028 109 V CA -0.512 61.606 62.300 -0.304 0.000 0.860 109 V CB 1.138 32.883 31.823 -0.129 0.000 0.991 109 V HN 0.357 nan 8.190 nan 0.000 0.427 110 Y N 4.992 125.272 120.300 -0.032 0.000 2.369 110 Y HA 0.594 5.140 4.550 -0.006 0.000 0.337 110 Y C -0.184 175.652 175.900 -0.107 0.000 0.961 110 Y CA -0.669 57.382 58.100 -0.083 0.000 1.186 110 Y CB 1.573 39.897 38.460 -0.226 0.000 1.139 110 Y HN 0.505 nan 8.280 nan 0.000 0.494 111 L N 5.366 126.635 121.223 0.078 0.000 2.277 111 L HA 0.513 4.849 4.340 -0.006 0.000 0.284 111 L C -0.417 176.557 176.870 0.174 0.000 1.028 111 L CA -0.713 54.190 54.840 0.105 0.000 0.835 111 L CB 0.449 42.590 42.059 0.136 0.000 1.215 111 L HN 0.490 nan 8.230 nan 0.000 0.425 112 R N 5.433 126.005 120.500 0.121 0.000 2.593 112 R HA 0.122 4.458 4.340 -0.006 0.000 0.282 112 R C -0.728 175.762 176.300 0.318 0.000 1.300 112 R CA -0.249 55.974 56.100 0.205 0.000 1.221 112 R CB 0.212 30.554 30.300 0.069 0.000 1.157 112 R HN 0.616 nan 8.270 nan 0.000 0.555 113 W N 3.096 124.469 121.300 0.121 0.000 2.303 113 W HA 0.146 4.803 4.660 -0.006 0.000 0.318 113 W C 0.045 176.560 176.519 -0.006 0.000 1.362 113 W CA 0.239 57.543 57.345 -0.068 0.000 1.234 113 W CB 0.453 29.627 29.460 -0.476 0.000 1.248 113 W HN 0.774 nan 8.180 nan 0.000 0.546 114 A N 5.568 127.986 122.820 -0.669 0.000 2.687 114 A HA -0.330 3.986 4.320 -0.006 0.000 0.299 114 A C -0.132 177.344 177.584 -0.181 0.000 1.497 114 A CA 1.273 52.981 52.037 -0.548 0.000 0.751 114 A CB -2.784 15.811 19.000 -0.675 0.000 1.048 114 A HN 1.017 nan 8.150 nan 0.000 0.464 115 Y N -1.584 118.716 120.300 -0.000 0.000 2.683 115 Y HA 0.402 4.949 4.550 -0.006 0.000 0.340 115 Y C 0.746 176.672 175.900 0.042 0.000 1.245 115 Y CA -0.055 58.083 58.100 0.063 0.000 1.485 115 Y CB 0.232 38.761 38.460 0.114 0.000 1.328 115 Y HN 0.644 nan 8.280 nan 0.000 0.603 116 E N 0.428 120.700 120.200 0.121 0.000 2.252 116 E HA -0.215 4.131 4.350 -0.006 0.000 0.199 116 E C 0.756 177.183 176.600 -0.288 0.000 1.352 116 E CA 0.477 56.841 56.400 -0.060 0.000 0.682 116 E CB -1.329 28.444 29.700 0.120 0.000 1.142 116 E HN 0.774 nan 8.360 nan 0.000 0.367 117 V N -0.918 118.781 119.914 -0.358 0.000 2.469 117 V HA -0.246 3.870 4.120 -0.006 0.000 0.251 117 V C 1.574 177.151 176.094 -0.860 0.000 1.064 117 V CA 2.166 64.225 62.300 -0.403 0.000 1.066 117 V CB -0.191 31.353 31.823 -0.465 0.000 0.667 117 V HN 0.473 nan 8.190 nan 0.000 0.461 118 D N 0.696 120.450 120.400 -1.077 0.000 2.424 118 D HA 0.216 4.852 4.640 -0.006 0.000 0.220 118 D C 0.993 176.759 176.300 -0.890 0.000 1.150 118 D CA 0.264 53.431 54.000 -1.387 0.000 0.831 118 D CB -0.213 39.913 40.800 -1.122 0.000 0.981 118 D HN 0.537 nan 8.370 nan 0.000 0.500 119 G N 1.870 110.057 108.800 -1.021 0.000 2.372 119 G HA2 0.306 4.263 3.960 -0.006 0.000 0.286 119 G HA3 0.306 4.263 3.960 -0.006 0.000 0.286 119 G C -1.703 172.241 174.900 -1.592 0.000 1.153 119 G CA -1.011 43.037 45.100 -1.753 0.000 0.985 119 G HN -0.052 nan 8.290 nan 0.000 0.429 120 P HA -0.141 nan 4.420 nan 0.000 0.218 120 P C 1.477 178.550 177.300 -0.378 0.000 1.148 120 P CA 1.170 64.012 63.100 -0.430 0.000 0.822 120 P CB 0.046 31.690 31.700 -0.092 0.000 0.784 121 W N -0.598 120.621 121.300 -0.135 0.000 2.387 121 W HA -0.050 4.606 4.660 -0.006 0.000 0.272 121 W C 1.180 177.572 176.519 -0.213 0.000 1.224 121 W CA 0.543 57.805 57.345 -0.138 0.000 1.210 121 W CB -2.199 27.188 29.460 -0.122 0.000 1.125 121 W HN -0.137 nan 8.180 nan 0.000 0.572 122 N N 0.862 119.143 118.700 -0.699 0.000 2.494 122 N HA 0.025 4.761 4.740 -0.006 0.000 0.182 122 N C 1.731 176.905 175.510 -0.562 0.000 1.076 122 N CA 1.646 54.280 53.050 -0.694 0.000 0.908 122 N CB -0.523 37.213 38.487 -1.252 0.000 0.967 122 N HN 0.412 nan 8.380 nan 0.000 0.449 123 G N 0.670 109.253 108.800 -0.362 0.000 2.179 123 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.257 123 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.257 123 G C -0.296 174.598 174.900 -0.010 0.000 1.010 123 G CA 0.196 45.218 45.100 -0.130 0.000 0.736 123 G HN 0.566 nan 8.290 nan 0.000 0.513 124 H N 0.488 119.543 119.070 -0.026 0.000 2.615 124 H HA 0.486 5.038 4.556 -0.006 0.000 0.363 124 H C 0.986 176.472 175.328 0.264 0.000 1.148 124 H CA 0.115 56.220 56.048 0.095 0.000 1.401 124 H CB 0.993 30.792 29.762 0.063 0.000 1.461 124 H HN 0.414 nan 8.280 nan 0.000 0.588 125 S N 2.340 118.264 115.700 0.373 0.000 2.565 125 S HA 0.172 4.639 4.470 -0.006 0.000 0.290 125 S C -2.032 172.727 174.600 0.266 0.000 1.150 125 S CA -1.554 56.798 58.200 0.254 0.000 1.058 125 S CB 2.099 65.379 63.200 0.133 0.000 1.032 125 S HN 0.387 nan 8.310 nan 0.000 0.510 126 P HA -0.171 nan 4.420 nan 0.000 0.216 126 P C 1.850 179.174 177.300 0.041 0.000 1.153 126 P CA 1.907 64.873 63.100 -0.224 0.000 0.858 126 P CB -0.154 31.223 31.700 -0.538 0.000 0.789 127 S N -1.013 114.703 115.700 0.026 0.000 2.368 127 S HA -0.115 4.352 4.470 -0.006 0.000 0.225 127 S C 2.347 177.010 174.600 0.105 0.000 1.030 127 S CA 1.491 59.724 58.200 0.055 0.000 0.999 127 S CB -2.018 61.203 63.200 0.033 0.000 0.844 127 S HN 0.216 nan 8.310 nan 0.000 0.459 128 G N 2.011 110.889 108.800 0.131 0.000 2.422 128 G HA2 -0.040 3.916 3.960 -0.006 0.000 0.218 128 G HA3 -0.040 3.916 3.960 -0.006 0.000 0.218 128 G C 1.406 176.430 174.900 0.206 0.000 1.146 128 G CA 0.889 46.077 45.100 0.147 0.000 0.769 128 G HN 0.457 nan 8.290 nan 0.000 0.547 129 I N 0.759 121.490 120.570 0.268 0.000 2.202 129 I HA -0.095 4.071 4.170 -0.006 0.000 0.242 129 I C 2.961 179.362 176.117 0.473 0.000 1.091 129 I CA 0.764 62.307 61.300 0.405 0.000 1.368 129 I CB -1.013 37.293 38.000 0.509 0.000 1.058 129 I HN 0.031 nan 8.210 nan 0.000 0.410 130 V N 0.764 120.862 119.914 0.306 0.000 2.295 130 V HA -0.268 3.848 4.120 -0.006 0.000 0.246 130 V C 2.568 178.729 176.094 0.111 0.000 1.049 130 V CA 2.272 64.681 62.300 0.182 0.000 1.024 130 V CB -1.009 30.869 31.823 0.092 0.000 0.648 130 V HN 0.435 nan 8.190 nan 0.000 0.447 131 T N 0.368 114.984 114.554 0.103 0.000 2.708 131 T HA -0.172 4.174 4.350 -0.006 0.000 0.266 131 T C 2.102 176.847 174.700 0.076 0.000 1.037 131 T CA 1.930 64.060 62.100 0.050 0.000 1.146 131 T CB -0.345 68.556 68.868 0.055 0.000 0.865 131 T HN 0.724 nan 8.240 nan 0.000 0.435 132 S N 0.842 116.641 115.700 0.166 0.000 2.406 132 S HA -0.015 4.451 4.470 -0.006 0.000 0.228 132 S C 1.823 176.387 174.600 -0.060 0.000 1.020 132 S CA 0.561 58.855 58.200 0.157 0.000 0.965 132 S CB -0.884 62.560 63.200 0.407 0.000 0.798 132 S HN 0.374 nan 8.310 nan 0.000 0.488 133 F N 2.370 122.322 119.950 0.003 0.000 2.102 133 F HA -0.062 4.461 4.527 -0.006 0.000 0.298 133 F C 3.002 178.660 175.800 -0.235 0.000 1.105 133 F CA 1.797 59.734 58.000 -0.105 0.000 1.239 133 F CB -0.548 38.481 39.000 0.048 0.000 0.991 133 F HN 0.303 nan 8.300 nan 0.000 0.474 134 Q N -0.591 119.067 119.800 -0.238 0.000 2.061 134 Q HA -0.307 4.030 4.340 -0.006 0.000 0.204 134 Q C 2.270 178.117 176.000 -0.255 0.000 0.984 134 Q CA 2.061 57.445 55.803 -0.699 0.000 0.846 134 Q CB -0.693 27.513 28.738 -0.887 0.000 0.902 134 Q HN 0.553 nan 8.270 nan 0.000 0.421 135 Y N 0.526 120.684 120.300 -0.237 0.000 2.097 135 Y HA -0.248 4.298 4.550 -0.006 0.000 0.282 135 Y C 2.068 177.843 175.900 -0.208 0.000 1.152 135 Y CA 1.924 59.919 58.100 -0.175 0.000 1.136 135 Y CB -0.337 38.035 38.460 -0.147 0.000 0.975 135 Y HN -0.011 nan 8.280 nan 0.000 0.498 136 V N 0.534 120.272 119.914 -0.293 0.000 2.358 136 V HA -0.321 3.795 4.120 -0.006 0.000 0.246 136 V C 2.515 178.447 176.094 -0.271 0.000 1.047 136 V CA 2.260 64.290 62.300 -0.450 0.000 1.035 136 V CB -1.025 30.247 31.823 -0.918 0.000 0.658 136 V HN 0.611 nan 8.190 nan 0.000 0.452 137 H N 0.674 119.624 119.070 -0.199 0.000 2.289 137 H HA -0.212 4.341 4.556 -0.006 0.000 0.296 137 H C 2.019 177.307 175.328 -0.066 0.000 1.091 137 H CA 2.357 58.386 56.048 -0.032 0.000 1.274 137 H CB -0.142 29.726 29.762 0.176 0.000 1.364 137 H HN 0.397 nan 8.280 nan 0.000 0.490 138 D N -0.037 120.377 120.400 0.022 0.000 2.178 138 D HA -0.094 4.542 4.640 -0.006 0.000 0.202 138 D C 2.480 178.632 176.300 -0.245 0.000 0.974 138 D CA 0.637 54.601 54.000 -0.059 0.000 0.841 138 D CB -0.243 40.553 40.800 -0.006 0.000 0.953 138 D HN 0.218 nan 8.370 nan 0.000 0.478 139 R N 0.592 120.857 120.500 -0.392 0.000 2.115 139 R HA 0.075 4.411 4.340 -0.006 0.000 0.226 139 R C 2.167 178.319 176.300 -0.246 0.000 1.100 139 R CA 0.547 56.412 56.100 -0.392 0.000 0.980 139 R CB -0.570 29.388 30.300 -0.570 0.000 0.875 139 R HN 0.162 nan 8.270 nan 0.000 0.445 140 I N -0.081 120.356 120.570 -0.222 0.000 2.208 140 I HA -0.311 3.855 4.170 -0.006 0.000 0.245 140 I C 1.962 177.969 176.117 -0.183 0.000 1.097 140 I CA 1.440 62.653 61.300 -0.146 0.000 1.363 140 I CB -0.227 37.696 38.000 -0.128 0.000 1.051 140 I HN 0.156 nan 8.210 nan 0.000 0.413 141 I N 0.545 120.979 120.570 -0.226 0.000 2.202 141 I HA -0.269 3.898 4.170 -0.006 0.000 0.242 141 I C 2.773 178.784 176.117 -0.177 0.000 1.091 141 I CA 1.302 62.488 61.300 -0.191 0.000 1.368 141 I CB -0.495 37.398 38.000 -0.179 0.000 1.058 141 I HN 0.172 nan 8.210 nan 0.000 0.410 142 A N 0.744 123.458 122.820 -0.177 0.000 1.978 142 A HA -0.133 4.183 4.320 -0.006 0.000 0.220 142 A C 2.199 179.671 177.584 -0.186 0.000 1.170 142 A CA 1.425 53.369 52.037 -0.156 0.000 0.636 142 A CB -0.746 18.165 19.000 -0.147 0.000 0.810 142 A HN 0.441 nan 8.150 nan 0.000 0.448 143 L N -1.490 119.580 121.223 -0.255 0.000 2.558 143 L HA 0.198 4.535 4.340 -0.006 0.000 0.225 143 L C 1.587 178.060 176.870 -0.663 0.000 1.128 143 L CA 0.500 55.104 54.840 -0.393 0.000 0.868 143 L CB -0.192 41.649 42.059 -0.364 0.000 1.006 143 L HN 0.579 nan 8.230 nan 0.000 0.454 144 G N -0.217 108.314 108.800 -0.449 0.000 2.137 144 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.237 144 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.237 144 G C 0.317 175.073 174.900 -0.240 0.000 1.002 144 G CA -0.034 44.876 45.100 -0.317 0.000 0.702 144 G HN 0.461 nan 8.290 nan 0.000 0.515 145 H N 0.276 119.312 119.070 -0.058 0.000 2.505 145 H HA 0.127 4.680 4.556 -0.006 0.000 0.286 145 H C 2.370 177.668 175.328 -0.050 0.000 1.072 145 H CA 0.638 56.660 56.048 -0.044 0.000 1.141 145 H CB 0.266 30.007 29.762 -0.035 0.000 1.550 145 H HN 0.720 nan 8.280 nan 0.000 0.547 146 Q N 0.154 119.961 119.800 0.012 0.000 2.291 146 Q HA -0.008 4.328 4.340 -0.006 0.000 0.206 146 Q C 1.625 177.624 176.000 -0.001 0.000 0.976 146 Q CA 1.239 57.029 55.803 -0.021 0.000 0.875 146 Q CB -0.246 28.451 28.738 -0.068 0.000 0.927 146 Q HN 0.282 nan 8.270 nan 0.000 0.450 147 A N 0.912 123.727 122.820 -0.007 0.000 2.167 147 A HA -0.001 4.315 4.320 -0.006 0.000 0.214 147 A C 1.711 179.288 177.584 -0.012 0.000 1.151 147 A CA 0.666 52.676 52.037 -0.045 0.000 0.735 147 A CB 0.068 18.998 19.000 -0.117 0.000 0.802 147 A HN 0.332 nan 8.150 nan 0.000 0.467 148 K N -1.236 119.198 120.400 0.056 0.000 2.436 148 K HA 0.379 4.695 4.320 -0.006 0.000 0.198 148 K C -0.447 176.164 176.600 0.019 0.000 1.174 148 K CA 0.267 56.630 56.287 0.126 0.000 0.951 148 K CB 0.722 33.304 32.500 0.136 0.000 1.040 148 K HN 0.360 nan 8.250 nan 0.000 0.536 149 I N 0.935 121.511 120.570 0.010 0.000 2.436 149 I HA 0.167 4.333 4.170 -0.006 0.000 0.289 149 I C -0.671 175.459 176.117 0.023 0.000 1.010 149 I CA -0.720 60.569 61.300 -0.019 0.000 1.098 149 I CB 2.070 40.078 38.000 0.013 0.000 1.266 149 I HN -0.132 nan 8.210 nan 0.000 0.434 150 S N 6.345 122.054 115.700 0.015 0.000 2.454 150 S HA 0.571 5.037 4.470 -0.006 0.000 0.306 150 S C -0.914 173.872 174.600 0.310 0.000 1.100 150 S CA -0.548 57.784 58.200 0.220 0.000 1.087 150 S CB 1.068 64.472 63.200 0.340 0.000 1.019 150 S HN 0.426 nan 8.310 nan 0.000 0.480 151 L N 6.846 128.309 121.223 0.400 0.000 2.257 151 L HA 0.596 4.932 4.340 -0.006 0.000 0.290 151 L C -0.980 176.246 176.870 0.593 0.000 1.044 151 L CA -0.154 54.943 54.840 0.428 0.000 0.810 151 L CB 1.139 43.438 42.059 0.400 0.000 1.193 151 L HN 0.478 nan 8.230 nan 0.000 0.425 152 V N 5.107 125.349 119.914 0.545 0.000 2.398 152 V HA 0.245 4.361 4.120 -0.006 0.000 0.286 152 V C -0.879 175.663 176.094 0.747 0.000 1.026 152 V CA -0.569 62.071 62.300 0.567 0.000 0.868 152 V CB 1.349 33.306 31.823 0.222 0.000 0.982 152 V HN 0.875 nan 8.190 nan 0.000 0.443 153 W N 5.921 127.528 121.300 0.512 0.000 2.295 153 W HA 0.436 5.092 4.660 -0.006 0.000 0.333 153 W C 0.037 176.765 176.519 0.347 0.000 0.990 153 W CA -0.301 57.269 57.345 0.376 0.000 1.453 153 W CB 0.649 30.146 29.460 0.062 0.000 1.263 153 W HN 0.602 nan 8.180 nan 0.000 0.380 154 Q N 6.150 126.030 119.800 0.134 0.000 2.314 154 Q HA 0.386 4.723 4.340 -0.006 0.000 0.259 154 Q C -0.252 175.604 176.000 -0.240 0.000 0.951 154 Q CA -0.527 55.297 55.803 0.035 0.000 0.909 154 Q CB 1.457 30.279 28.738 0.140 0.000 1.236 154 Q HN 0.513 nan 8.270 nan 0.000 0.444 155 V N 0.816 120.551 119.914 -0.298 0.000 3.170 155 V HA 0.611 4.727 4.120 -0.006 0.000 0.309 155 V C 0.699 176.733 176.094 -0.101 0.000 1.071 155 V CA 0.425 62.514 62.300 -0.351 0.000 1.063 155 V CB 1.065 32.659 31.823 -0.381 0.000 1.123 155 V HN 0.875 nan 8.190 nan 0.000 0.464 156 A N 1.262 124.028 122.820 -0.088 0.000 2.081 156 A HA 0.192 4.508 4.320 -0.006 0.000 0.214 156 A C 1.444 179.127 177.584 0.165 0.000 1.158 156 A CA 0.938 53.035 52.037 0.100 0.000 0.724 156 A CB -1.021 18.061 19.000 0.136 0.000 0.826 156 A HN 2.324 nan 8.150 nan 0.000 0.463 157 S N -1.494 114.262 115.700 0.092 0.000 3.280 157 S HA -0.259 4.207 4.470 -0.006 0.000 0.349 157 S C -0.403 174.290 174.600 0.155 0.000 0.936 157 S CA 1.037 59.294 58.200 0.095 0.000 1.301 157 S CB -2.312 60.928 63.200 0.067 0.000 0.907 157 S HN 1.117 nan 8.310 nan 0.000 0.516 158 Y N 0.719 121.044 120.300 0.041 0.000 2.328 158 Y HA 0.537 5.083 4.550 -0.006 0.000 0.336 158 Y C 1.237 177.145 175.900 0.013 0.000 0.960 158 Y CA -1.639 56.494 58.100 0.056 0.000 1.134 158 Y CB 0.729 39.308 38.460 0.198 0.000 1.166 158 Y HN 0.432 nan 8.280 nan 0.000 0.464 159 c N 6.014 124.382 118.600 -0.387 0.000 2.401 159 c HA -0.137 4.430 4.570 -0.006 0.000 0.276 159 c C -0.237 173.630 174.090 -0.373 0.000 1.233 159 c CA 1.383 57.508 56.329 -0.338 0.000 1.753 159 c CB -1.471 40.847 42.510 -0.319 0.000 2.029 159 c HN 0.764 nan 8.230 nan 0.000 0.478 160 P HA -0.018 nan 4.420 nan 0.000 0.225 160 P C 0.288 177.520 177.300 -0.113 0.000 1.148 160 P CA 1.252 64.133 63.100 -0.364 0.000 0.779 160 P CB -0.228 31.211 31.700 -0.435 0.000 0.780 161 T N 1.886 116.422 114.554 -0.031 0.000 2.749 161 T HA 0.284 4.630 4.350 -0.006 0.000 0.295 161 T C -2.392 172.329 174.700 0.035 0.000 0.936 161 T CA -1.467 60.681 62.100 0.080 0.000 1.060 161 T CB 0.415 69.379 68.868 0.158 0.000 0.904 161 T HN -0.098 nan 8.240 nan 0.000 0.500 162 P HA 0.173 nan 4.420 nan 0.000 0.267 162 P C 0.596 177.927 177.300 0.051 0.000 1.200 162 P CA -0.087 63.034 63.100 0.035 0.000 0.772 162 P CB 0.382 32.108 31.700 0.043 0.000 0.855 163 G N 0.820 109.646 108.800 0.044 0.000 2.651 163 G HA2 0.395 4.351 3.960 -0.006 0.000 0.260 163 G HA3 0.395 4.351 3.960 -0.006 0.000 0.260 163 G C 0.779 175.722 174.900 0.071 0.000 1.216 163 G CA -0.098 45.037 45.100 0.058 0.000 0.913 163 G HN 0.857 nan 8.290 nan 0.000 0.535 164 G N -1.381 107.468 108.800 0.083 0.000 2.143 164 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.249 164 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.249 164 G C 0.677 175.638 174.900 0.102 0.000 0.981 164 G CA 0.717 45.871 45.100 0.090 0.000 0.665 164 G HN 0.738 nan 8.290 nan 0.000 0.528 165 Q N -0.699 119.173 119.800 0.121 0.000 2.155 165 Q HA 0.465 4.801 4.340 -0.006 0.000 0.220 165 Q C 2.166 178.308 176.000 0.236 0.000 0.819 165 Q CA -0.338 55.559 55.803 0.157 0.000 1.032 165 Q CB 0.411 29.262 28.738 0.188 0.000 1.151 165 Q HN 0.557 nan 8.270 nan 0.000 0.487 166 L N 0.291 121.617 121.223 0.172 0.000 2.179 166 L HA -0.102 4.234 4.340 -0.006 0.000 0.208 166 L C 1.533 178.553 176.870 0.250 0.000 1.096 166 L CA 0.774 55.712 54.840 0.164 0.000 0.779 166 L CB -0.149 41.719 42.059 -0.317 0.000 0.922 166 L HN 0.240 nan 8.230 nan 0.000 0.443 167 D N 0.550 121.082 120.400 0.220 0.000 2.149 167 D HA -0.239 4.398 4.640 -0.006 0.000 0.198 167 D C 2.179 178.627 176.300 0.247 0.000 0.990 167 D CA 1.566 55.743 54.000 0.295 0.000 0.839 167 D CB -0.132 40.804 40.800 0.226 0.000 0.948 167 D HN 0.575 nan 8.370 nan 0.000 0.460 168 Q N -0.274 119.562 119.800 0.060 0.000 2.291 168 Q HA -0.168 4.169 4.340 -0.006 0.000 0.206 168 Q C 1.436 177.356 176.000 -0.134 0.000 0.976 168 Q CA 1.086 56.803 55.803 -0.143 0.000 0.875 168 Q CB -0.620 27.870 28.738 -0.413 0.000 0.927 168 Q HN 0.422 nan 8.270 nan 0.000 0.450 169 W N -0.004 121.482 121.300 0.310 0.000 3.197 169 W HA 0.234 4.891 4.660 -0.006 0.000 0.274 169 W C 0.567 177.429 176.519 0.572 0.000 1.297 169 W CA -1.087 56.510 57.345 0.418 0.000 1.662 169 W CB 0.229 29.942 29.460 0.421 0.000 1.106 169 W HN 0.138 nan 8.180 nan 0.000 0.663 170 W N 5.560 127.058 121.300 0.330 0.000 2.345 170 W HA 0.113 4.769 4.660 -0.006 0.000 0.308 170 W C -1.631 174.835 176.519 -0.088 0.000 1.273 170 W CA -1.815 55.466 57.345 -0.107 0.000 1.243 170 W CB 1.407 30.855 29.460 -0.021 0.000 1.260 170 W HN -0.167 nan 8.180 nan 0.000 0.509 171 P HA 0.130 nan 4.420 nan 0.000 0.245 171 P C 0.266 177.265 177.300 -0.501 0.000 1.206 171 P CA 0.699 63.505 63.100 -0.491 0.000 0.781 171 P CB 0.638 32.105 31.700 -0.389 0.000 0.994 172 G N -0.360 107.728 108.800 -1.186 0.000 2.742 172 G HA2 -0.122 3.834 3.960 -0.006 0.000 0.686 172 G HA3 -0.122 3.834 3.960 -0.006 0.000 0.686 172 G C 0.540 175.062 174.900 -0.630 0.000 1.220 172 G CA -0.243 44.501 45.100 -0.593 0.000 0.783 172 G HN -0.101 nan 8.290 nan 0.000 0.646 173 S N -0.131 115.503 115.700 -0.109 0.000 2.419 173 S HA -0.113 4.353 4.470 -0.006 0.000 0.233 173 S C 1.956 176.435 174.600 -0.201 0.000 1.016 173 S CA 1.704 59.913 58.200 0.015 0.000 0.974 173 S CB -0.076 63.216 63.200 0.155 0.000 0.786 173 S HN 0.800 nan 8.310 nan 0.000 0.492 174 E N -0.132 119.828 120.200 -0.400 0.000 2.265 174 E HA -0.177 4.170 4.350 -0.006 0.000 0.196 174 E C 0.533 176.610 176.600 -0.872 0.000 0.996 174 E CA 1.036 57.046 56.400 -0.649 0.000 0.832 174 E CB -0.005 29.130 29.700 -0.941 0.000 0.756 174 E HN 0.664 nan 8.360 nan 0.000 0.491 175 Y N -0.968 119.061 120.300 -0.451 0.000 2.481 175 Y HA 0.295 4.842 4.550 -0.006 0.000 0.247 175 Y C -0.265 175.561 175.900 -0.123 0.000 1.151 175 Y CA -0.321 57.482 58.100 -0.495 0.000 1.238 175 Y CB 1.306 39.557 38.460 -0.349 0.000 1.179 175 Y HN -0.188 nan 8.280 nan 0.000 0.524 176 V N 0.681 120.588 119.914 -0.012 0.000 2.588 176 V HA 0.240 4.357 4.120 -0.006 0.000 0.304 176 V C -0.196 176.046 176.094 0.247 0.000 1.042 176 V CA -0.739 61.641 62.300 0.134 0.000 0.877 176 V CB 2.240 33.979 31.823 -0.139 0.000 0.996 176 V HN 0.091 nan 8.190 nan 0.000 0.425 177 D N 1.992 122.629 120.400 0.394 0.000 2.323 177 D HA 0.069 4.705 4.640 -0.006 0.000 0.218 177 D C -0.318 176.183 176.300 0.334 0.000 0.973 177 D CA 1.058 55.266 54.000 0.347 0.000 0.890 177 D CB 0.566 41.632 40.800 0.443 0.000 1.011 177 D HN 0.511 nan 8.370 nan 0.000 0.499 178 W N 0.500 122.037 121.300 0.395 0.000 2.936 178 W HA 0.472 5.128 4.660 -0.007 0.000 0.338 178 W C -0.641 176.190 176.519 0.520 0.000 1.121 178 W CA -0.809 56.793 57.345 0.428 0.000 1.209 178 W CB 1.046 30.784 29.460 0.464 0.000 1.420 178 W HN -0.461 nan 8.180 nan 0.000 0.516 179 V N 2.538 122.918 119.914 0.777 0.000 2.509 179 V HA 0.825 4.941 4.120 -0.006 0.000 0.284 179 V C 0.469 176.960 176.094 0.662 0.000 1.047 179 V CA -0.416 62.359 62.300 0.791 0.000 0.952 179 V CB 0.770 33.026 31.823 0.721 0.000 0.988 179 V HN 0.679 nan 8.190 nan 0.000 0.469 180 G N 3.749 112.862 108.800 0.522 0.000 2.511 180 G HA2 0.804 4.760 3.960 -0.006 0.000 0.318 180 G HA3 0.804 4.760 3.960 -0.006 0.000 0.318 180 G C -1.290 173.772 174.900 0.270 0.000 1.210 180 G CA -0.607 44.719 45.100 0.377 0.000 0.969 180 G HN 0.810 nan 8.290 nan 0.000 0.484 181 L N -2.110 119.264 121.223 0.252 0.000 2.502 181 L HA 0.907 5.243 4.340 -0.006 0.000 0.253 181 L C -0.392 176.561 176.870 0.138 0.000 1.070 181 L CA -1.163 53.785 54.840 0.181 0.000 0.871 181 L CB 1.568 43.757 42.059 0.216 0.000 1.487 181 L HN 0.314 nan 8.230 nan 0.000 0.408 182 S N 0.283 116.031 115.700 0.080 0.000 2.456 182 S HA 0.566 5.032 4.470 -0.006 0.000 0.316 182 S C -1.535 173.000 174.600 -0.109 0.000 1.089 182 S CA -0.129 58.039 58.200 -0.054 0.000 1.101 182 S CB 0.607 63.835 63.200 0.046 0.000 0.995 182 S HN 0.587 nan 8.310 nan 0.000 0.468 183 Y N 4.137 124.213 120.300 -0.373 0.000 2.575 183 Y HA 0.522 5.068 4.550 -0.006 0.000 0.326 183 Y C -0.860 174.889 175.900 -0.252 0.000 0.979 183 Y CA -0.905 57.050 58.100 -0.241 0.000 1.286 183 Y CB -0.092 38.303 38.460 -0.109 0.000 1.093 183 Y HN 0.664 nan 8.280 nan 0.000 0.501 184 F N 1.985 121.957 119.950 0.036 0.000 2.282 184 F HA 0.506 5.029 4.527 -0.007 0.000 0.255 184 F C 1.229 177.006 175.800 -0.038 0.000 0.959 184 F CA 0.455 58.455 58.000 -0.002 0.000 1.170 184 F CB -0.235 38.659 39.000 -0.177 0.000 1.376 184 F HN 0.406 nan 8.300 nan 0.000 0.709 185 A N 1.018 123.837 122.820 -0.003 0.000 3.105 185 A HA 0.412 4.728 4.320 -0.006 0.000 0.297 185 A C -1.977 175.370 177.584 -0.395 0.000 0.977 185 A CA -0.877 51.069 52.037 -0.151 0.000 1.020 185 A CB -0.703 18.202 19.000 -0.159 0.000 1.098 185 A HN 0.091 nan 8.150 nan 0.000 0.497 186 P HA -0.224 nan 4.420 nan 0.000 0.222 186 P C 1.384 177.995 177.300 -1.148 0.000 1.147 186 P CA 1.014 63.552 63.100 -0.936 0.000 0.790 186 P CB 0.140 31.016 31.700 -1.373 0.000 0.780 187 Q N 0.395 119.392 119.800 -1.338 0.000 2.297 187 Q HA -0.186 4.151 4.340 -0.006 0.000 0.208 187 Q C 0.930 176.637 176.000 -0.488 0.000 0.981 187 Q CA 1.545 56.646 55.803 -1.170 0.000 0.876 187 Q CB -1.272 27.012 28.738 -0.757 0.000 0.921 187 Q HN 0.195 nan 8.270 nan 0.000 0.446 188 D N 1.097 121.267 120.400 -0.384 0.000 2.263 188 D HA -0.081 4.556 4.640 -0.006 0.000 0.208 188 D C 1.117 177.299 176.300 -0.196 0.000 0.971 188 D CA 1.446 55.303 54.000 -0.237 0.000 0.867 188 D CB -0.039 40.621 40.800 -0.232 0.000 0.929 188 D HN 0.619 nan 8.370 nan 0.000 0.492 189 c N -0.598 117.869 118.600 -0.222 0.000 2.887 189 c HA 0.412 4.978 4.570 -0.006 0.000 0.240 189 c C 0.053 174.108 174.090 -0.058 0.000 1.872 189 c CA -1.143 55.111 56.329 -0.125 0.000 1.626 189 c CB -0.873 41.564 42.510 -0.122 0.000 3.115 189 c HN 0.069 nan 8.230 nan 0.000 0.488 190 N N 1.192 119.872 118.700 -0.033 0.000 2.721 190 N HA -0.215 4.521 4.740 -0.006 0.000 0.249 190 N C 0.398 176.156 175.510 0.414 0.000 1.072 190 N CA 1.586 54.773 53.050 0.228 0.000 0.710 190 N CB -1.593 37.003 38.487 0.181 0.000 0.993 190 N HN 0.985 nan 8.380 nan 0.000 0.547 191 W N -2.284 118.981 121.300 -0.059 0.000 2.869 191 W HA -0.269 4.387 4.660 -0.007 0.000 0.285 191 W C 0.869 177.386 176.519 -0.004 0.000 1.098 191 W CA 0.722 58.032 57.345 -0.059 0.000 0.571 191 W CB -1.816 27.648 29.460 0.007 0.000 2.131 191 W HN 0.222 nan 8.180 nan 0.000 1.367 192 D N 0.016 120.492 120.400 0.127 0.000 2.117 192 D HA -0.145 4.491 4.640 -0.006 0.000 0.197 192 D C 2.205 178.561 176.300 0.094 0.000 0.987 192 D CA 1.416 55.481 54.000 0.109 0.000 0.829 192 D CB -0.126 40.709 40.800 0.058 0.000 0.961 192 D HN 0.145 nan 8.370 nan 0.000 0.460 193 R N 0.550 121.070 120.500 0.034 0.000 2.073 193 R HA -0.039 4.297 4.340 -0.006 0.000 0.229 193 R C 2.512 178.863 176.300 0.084 0.000 1.120 193 R CA 0.757 56.882 56.100 0.041 0.000 0.967 193 R CB -1.132 29.167 30.300 -0.002 0.000 0.862 193 R HN 0.317 nan 8.270 nan 0.000 0.436 194 V N -0.139 119.813 119.914 0.062 0.000 2.453 194 V HA -0.109 4.007 4.120 -0.006 0.000 0.247 194 V C 1.692 178.008 176.094 0.370 0.000 1.048 194 V CA 1.590 63.969 62.300 0.132 0.000 1.049 194 V CB -0.558 31.183 31.823 -0.137 0.000 0.672 194 V HN 0.042 nan 8.190 nan 0.000 0.457 195 N N 0.873 119.797 118.700 0.372 0.000 2.188 195 N HA -0.162 4.574 4.740 -0.006 0.000 0.184 195 N C 1.914 177.573 175.510 0.247 0.000 1.018 195 N CA 1.919 55.181 53.050 0.353 0.000 0.858 195 N CB -0.382 38.274 38.487 0.282 0.000 0.989 195 N HN 0.785 nan 8.380 nan 0.000 0.426 196 E N 0.551 120.872 120.200 0.203 0.000 2.077 196 E HA -0.114 4.233 4.350 -0.006 0.000 0.193 196 E C 1.753 178.491 176.600 0.229 0.000 0.989 196 E CA 1.073 57.582 56.400 0.183 0.000 0.800 196 E CB -0.006 29.778 29.700 0.139 0.000 0.746 196 E HN 0.325 nan 8.360 nan 0.000 0.452 197 A N 1.169 124.128 122.820 0.232 0.000 1.902 197 A HA -0.097 4.219 4.320 -0.006 0.000 0.217 197 A C 2.391 180.179 177.584 0.341 0.000 1.181 197 A CA 1.773 53.974 52.037 0.273 0.000 0.623 197 A CB -0.766 18.375 19.000 0.234 0.000 0.818 197 A HN 0.412 nan 8.150 nan 0.000 0.443 198 A N -0.987 122.032 122.820 0.332 0.000 1.877 198 A HA -0.202 4.115 4.320 -0.006 0.000 0.216 198 A C 2.125 179.821 177.584 0.187 0.000 1.186 198 A CA 1.660 53.858 52.037 0.269 0.000 0.620 198 A CB -0.516 18.617 19.000 0.222 0.000 0.822 198 A HN 0.522 nan 8.150 nan 0.000 0.443 199 Q N -1.679 118.227 119.800 0.176 0.000 2.124 199 Q HA -0.153 4.183 4.340 -0.006 0.000 0.202 199 Q C 1.902 177.972 176.000 0.116 0.000 0.977 199 Q CA 1.366 57.239 55.803 0.117 0.000 0.850 199 Q CB -0.442 28.362 28.738 0.110 0.000 0.901 199 Q HN 0.753 nan 8.270 nan 0.000 0.429 200 F N 1.293 121.268 119.950 0.041 0.000 2.075 200 F HA -0.184 4.339 4.527 -0.006 0.000 0.297 200 F C 2.281 178.035 175.800 -0.076 0.000 1.113 200 F CA 1.389 59.375 58.000 -0.023 0.000 1.218 200 F CB -0.312 38.715 39.000 0.044 0.000 0.984 200 F HN 0.051 nan 8.300 nan 0.000 0.472 201 A N 0.588 123.540 122.820 0.220 0.000 1.892 201 A HA -0.283 4.034 4.320 -0.006 0.000 0.218 201 A C 2.350 179.923 177.584 -0.020 0.000 1.188 201 A CA 2.063 54.176 52.037 0.127 0.000 0.631 201 A CB -1.025 18.133 19.000 0.262 0.000 0.822 201 A HN 0.492 nan 8.150 nan 0.000 0.447 202 R N -0.499 119.999 120.500 -0.003 0.000 2.083 202 R HA -0.154 4.182 4.340 -0.006 0.000 0.237 202 R C 2.493 178.727 176.300 -0.110 0.000 1.137 202 R CA 1.973 58.048 56.100 -0.042 0.000 0.951 202 R CB -0.442 29.845 30.300 -0.022 0.000 0.851 202 R HN 0.502 nan 8.270 nan 0.000 0.434 203 S N -0.050 115.545 115.700 -0.175 0.000 2.399 203 S HA -0.070 4.397 4.470 -0.006 0.000 0.231 203 S C 1.456 175.880 174.600 -0.294 0.000 1.022 203 S CA 1.109 59.167 58.200 -0.236 0.000 0.983 203 S CB -0.003 63.014 63.200 -0.304 0.000 0.803 203 S HN 0.271 nan 8.310 nan 0.000 0.480 204 K N 0.369 120.533 120.400 -0.393 0.000 2.426 204 K HA 0.208 4.524 4.320 -0.006 0.000 0.193 204 K C 1.313 177.831 176.600 -0.137 0.000 1.028 204 K CA 0.700 56.780 56.287 -0.345 0.000 1.047 204 K CB -0.598 31.560 32.500 -0.571 0.000 0.821 204 K HN 0.505 nan 8.250 nan 0.000 0.513 205 G N 2.472 111.208 108.800 -0.107 0.000 2.198 205 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.257 205 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.257 205 G C -0.269 174.619 174.900 -0.020 0.000 1.042 205 G CA 0.153 45.219 45.100 -0.055 0.000 0.791 205 G HN 0.086 nan 8.290 nan 0.000 0.502 206 K N 0.340 120.745 120.400 0.009 0.000 2.203 206 K HA 0.583 4.899 4.320 -0.006 0.000 0.251 206 K C -2.199 174.431 176.600 0.050 0.000 0.944 206 K CA -2.127 54.196 56.287 0.061 0.000 0.829 206 K CB 2.347 34.968 32.500 0.202 0.000 1.125 206 K HN 0.144 nan 8.250 nan 0.000 0.430 207 P HA 0.171 nan 4.420 nan 0.000 0.274 207 P C -0.674 176.798 177.300 0.286 0.000 1.237 207 P CA -0.641 62.437 63.100 -0.037 0.000 0.793 207 P CB 0.715 32.115 31.700 -0.499 0.000 0.977 208 L N 2.521 123.965 121.223 0.368 0.000 2.322 208 L HA 0.581 4.917 4.340 -0.006 0.000 0.281 208 L C -1.212 176.046 176.870 0.647 0.000 1.014 208 L CA -0.686 54.459 54.840 0.509 0.000 0.815 208 L CB 0.733 43.006 42.059 0.357 0.000 1.247 208 L HN 0.147 nan 8.230 nan 0.000 0.421 209 F N 5.203 125.455 119.950 0.504 0.000 2.467 209 F HA 0.524 5.047 4.527 -0.006 0.000 0.336 209 F C -0.805 175.138 175.800 0.238 0.000 1.123 209 F CA -0.862 57.299 58.000 0.267 0.000 0.964 209 F CB 1.420 40.380 39.000 -0.067 0.000 1.136 209 F HN 0.259 nan 8.300 nan 0.000 0.447 210 L N 6.653 128.222 121.223 0.577 0.000 2.375 210 L HA 0.255 4.592 4.340 -0.006 0.000 0.276 210 L C 0.910 178.068 176.870 0.481 0.000 1.162 210 L CA 0.429 55.547 54.840 0.464 0.000 0.991 210 L CB -0.217 42.070 42.059 0.381 0.000 1.315 210 L HN 0.566 nan 8.230 nan 0.000 0.431 211 N N 1.108 119.991 118.700 0.305 0.000 2.409 211 N HA -0.010 4.727 4.740 -0.006 0.000 0.179 211 N C -0.228 175.320 175.510 0.063 0.000 1.032 211 N CA 0.745 53.847 53.050 0.086 0.000 0.898 211 N CB 0.307 38.735 38.487 -0.098 0.000 0.971 211 N HN 0.566 nan 8.380 nan 0.000 0.441 212 E N -0.230 119.999 120.200 0.048 0.000 2.246 212 E HA 0.441 4.788 4.350 -0.006 0.000 0.266 212 E C -1.345 175.099 176.600 -0.259 0.000 0.880 212 E CA -0.528 55.836 56.400 -0.060 0.000 0.762 212 E CB 2.019 31.702 29.700 -0.029 0.000 1.180 212 E HN -0.069 nan 8.360 nan 0.000 0.416 213 S N 1.489 117.105 115.700 -0.141 0.000 2.546 213 S HA 0.704 5.171 4.470 -0.006 0.000 0.272 213 S C -0.828 173.691 174.600 -0.134 0.000 1.140 213 S CA -0.682 57.460 58.200 -0.097 0.000 0.920 213 S CB 2.245 65.558 63.200 0.189 0.000 1.083 213 S HN 0.407 nan 8.310 nan 0.000 0.476 214 T N 3.057 117.552 114.554 -0.098 0.000 2.893 214 T HA 0.424 4.770 4.350 -0.006 0.000 0.337 214 T C -3.136 170.943 174.700 -1.035 0.000 1.587 214 T CA -1.092 60.725 62.100 -0.471 0.000 1.066 214 T CB 1.902 70.798 68.868 0.046 0.000 1.414 214 T HN 0.286 nan 8.240 nan 0.000 0.488 215 P HA 0.102 nan 4.420 nan 0.000 0.241 215 P C -0.307 176.624 177.300 -0.615 0.000 1.760 215 P CA -0.137 61.837 63.100 -1.877 0.000 1.081 215 P CB -0.165 30.636 31.700 -1.497 0.000 1.975 216 Q N 2.574 122.090 119.800 -0.473 0.000 2.330 216 Q HA 0.002 4.338 4.340 -0.006 0.000 0.279 216 Q C 0.616 176.381 176.000 -0.392 0.000 1.024 216 Q CA 0.236 55.715 55.803 -0.540 0.000 0.900 216 Q CB 0.280 28.636 28.738 -0.637 0.000 1.221 216 Q HN 0.312 nan 8.270 nan 0.000 0.396 217 R N 0.819 120.958 120.500 -0.601 0.000 3.840 217 R HA -0.227 4.109 4.340 -0.006 0.000 0.464 217 R C -0.979 175.132 176.300 -0.316 0.000 0.986 217 R CA 0.911 56.709 56.100 -0.503 0.000 1.305 217 R CB -2.056 27.964 30.300 -0.466 0.000 1.950 217 R HN 0.562 nan 8.270 nan 0.000 0.526 218 Y N 1.230 121.444 120.300 -0.144 0.000 2.376 218 Y HA 0.346 4.893 4.550 -0.005 0.000 0.325 218 Y C 0.944 176.817 175.900 -0.045 0.000 1.199 218 Y CA -0.484 57.625 58.100 0.014 0.000 1.206 218 Y CB 1.022 39.499 38.460 0.028 0.000 1.229 218 Y HN -0.134 nan 8.280 nan 0.000 0.480 219 Q N 1.966 121.899 119.800 0.222 0.000 2.357 219 Q HA 0.250 4.586 4.340 -0.006 0.000 0.266 219 Q C 0.364 176.480 176.000 0.195 0.000 1.021 219 Q CA -0.231 55.672 55.803 0.166 0.000 0.784 219 Q CB 2.256 31.087 28.738 0.156 0.000 1.243 219 Q HN 0.693 nan 8.270 nan 0.000 0.465 220 V N 1.796 121.815 119.914 0.176 0.000 2.307 220 V HA -0.255 3.861 4.120 -0.006 0.000 0.245 220 V C 2.059 178.235 176.094 0.136 0.000 1.045 220 V CA 2.466 64.869 62.300 0.171 0.000 1.024 220 V CB -0.583 31.339 31.823 0.165 0.000 0.651 220 V HN 0.857 nan 8.190 nan 0.000 0.449 221 A N 0.011 122.902 122.820 0.118 0.000 1.877 221 A HA -0.243 4.073 4.320 -0.006 0.000 0.216 221 A C 1.929 179.572 177.584 0.099 0.000 1.186 221 A CA 2.109 54.204 52.037 0.097 0.000 0.620 221 A CB -0.612 18.440 19.000 0.087 0.000 0.822 221 A HN 0.545 nan 8.150 nan 0.000 0.443 222 D N -0.895 119.572 120.400 0.112 0.000 2.317 222 D HA 0.081 4.717 4.640 -0.006 0.000 0.211 222 D C 0.388 176.758 176.300 0.117 0.000 0.966 222 D CA 0.364 54.429 54.000 0.107 0.000 0.876 222 D CB -0.241 40.626 40.800 0.112 0.000 0.927 222 D HN 0.390 nan 8.370 nan 0.000 0.519 223 L N 1.003 122.313 121.223 0.144 0.000 3.664 223 L HA -0.202 4.134 4.340 -0.006 0.000 0.560 223 L C -0.108 176.869 176.870 0.179 0.000 1.285 223 L CA 0.156 55.098 54.840 0.170 0.000 0.864 223 L CB -2.077 40.066 42.059 0.140 0.000 1.512 223 L HN 0.156 nan 8.230 nan 0.000 0.853 224 T N -2.769 111.906 114.554 0.202 0.000 2.901 224 T HA 0.714 5.060 4.350 -0.006 0.000 0.293 224 T C -0.988 173.846 174.700 0.223 0.000 1.084 224 T CA -0.880 61.329 62.100 0.181 0.000 1.008 224 T CB 2.862 71.795 68.868 0.108 0.000 1.170 224 T HN 0.171 nan 8.240 nan 0.000 0.509 225 Y N 0.378 120.655 120.300 -0.039 0.000 2.492 225 Y HA 0.695 5.241 4.550 -0.006 0.000 0.346 225 Y C -0.779 174.994 175.900 -0.211 0.000 0.997 225 Y CA -0.745 57.185 58.100 -0.282 0.000 1.025 225 Y CB 2.379 40.583 38.460 -0.427 0.000 1.263 225 Y HN 0.988 nan 8.280 nan 0.000 0.454 226 S N 3.285 118.360 115.700 -1.043 0.000 2.513 226 S HA 0.716 5.182 4.470 -0.006 0.000 0.299 226 S C 0.185 174.062 174.600 -1.204 0.000 1.087 226 S CA -0.039 57.633 58.200 -0.880 0.000 1.012 226 S CB 1.363 64.189 63.200 -0.624 0.000 1.044 226 S HN 1.044 nan 8.310 nan 0.000 0.485 227 A N 2.605 124.999 122.820 -0.710 0.000 2.238 227 A HA 0.190 4.506 4.320 -0.006 0.000 0.208 227 A C 0.560 177.942 177.584 -0.336 0.000 1.177 227 A CA 0.343 52.124 52.037 -0.428 0.000 0.804 227 A CB -0.324 18.568 19.000 -0.180 0.000 0.823 227 A HN 0.756 nan 8.150 nan 0.000 0.482 228 D N 0.172 120.346 120.400 -0.378 0.000 2.396 228 D HA 0.234 4.870 4.640 -0.006 0.000 0.225 228 D C -1.633 174.479 176.300 -0.313 0.000 1.121 228 D CA -2.249 51.565 54.000 -0.310 0.000 0.853 228 D CB 1.359 41.965 40.800 -0.323 0.000 1.043 228 D HN 0.095 nan 8.370 nan 0.000 0.500 229 P HA -0.001 nan 4.420 nan 0.000 0.229 229 P C 0.787 177.940 177.300 -0.244 0.000 1.160 229 P CA 0.357 63.286 63.100 -0.285 0.000 0.777 229 P CB 0.493 32.035 31.700 -0.263 0.000 0.814 230 A N 0.987 123.697 122.820 -0.185 0.000 1.861 230 A HA 0.033 4.349 4.320 -0.006 0.000 0.212 230 A C 1.956 179.491 177.584 -0.081 0.000 1.199 230 A CA 1.147 53.119 52.037 -0.109 0.000 0.613 230 A CB -0.301 18.653 19.000 -0.076 0.000 0.846 230 A HN 0.094 nan 8.150 nan 0.000 0.446 231 K N -2.052 118.242 120.400 -0.177 0.000 2.533 231 K HA 0.282 4.598 4.320 -0.006 0.000 0.202 231 K C 0.503 176.754 176.600 -0.581 0.000 1.096 231 K CA 0.360 56.542 56.287 -0.175 0.000 1.056 231 K CB 0.909 33.409 32.500 0.001 0.000 0.890 231 K HN 0.628 nan 8.250 nan 0.000 0.552 232 G N 3.144 111.401 108.800 -0.905 0.000 2.249 232 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.273 232 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.273 232 G C 0.312 174.698 174.900 -0.856 0.000 1.036 232 G CA 0.952 45.087 45.100 -1.609 0.000 0.824 232 G HN 0.419 nan 8.290 nan 0.000 0.504 233 T N -2.527 111.733 114.554 -0.490 0.000 2.754 233 T HA 0.450 4.797 4.350 -0.006 0.000 0.286 233 T C 0.872 175.411 174.700 -0.270 0.000 0.997 233 T CA 0.285 62.206 62.100 -0.299 0.000 0.982 233 T CB 0.770 69.522 68.868 -0.193 0.000 1.027 233 T HN 0.816 nan 8.240 nan 0.000 0.529 234 N N 0.538 119.131 118.700 -0.179 0.000 2.740 234 N HA -0.158 4.578 4.740 -0.006 0.000 0.248 234 N C -0.457 174.964 175.510 -0.150 0.000 1.062 234 N CA 0.472 53.439 53.050 -0.138 0.000 0.704 234 N CB -1.102 37.309 38.487 -0.127 0.000 0.968 234 N HN 0.670 nan 8.380 nan 0.000 0.547 235 R N 0.611 121.018 120.500 -0.155 0.000 2.570 235 R HA 0.083 4.419 4.340 -0.006 0.000 0.277 235 R C 0.527 176.797 176.300 -0.050 0.000 1.039 235 R CA 0.171 56.192 56.100 -0.132 0.000 1.065 235 R CB 0.499 30.738 30.300 -0.103 0.000 0.964 235 R HN 0.102 nan 8.270 nan 0.000 0.428 236 Q N 1.396 121.191 119.800 -0.009 0.000 2.316 236 Q HA 0.175 4.511 4.340 -0.006 0.000 0.264 236 Q C -0.279 175.776 176.000 0.092 0.000 0.987 236 Q CA -0.473 55.361 55.803 0.052 0.000 0.852 236 Q CB 2.135 30.932 28.738 0.097 0.000 1.287 236 Q HN 0.730 nan 8.270 nan 0.000 0.448 237 S N 2.411 118.160 115.700 0.082 0.000 2.562 237 S HA 0.393 4.859 4.470 -0.006 0.000 0.281 237 S C -0.030 174.646 174.600 0.126 0.000 1.333 237 S CA -0.373 57.887 58.200 0.099 0.000 1.052 237 S CB 0.985 64.231 63.200 0.076 0.000 0.884 237 S HN 0.298 nan 8.310 nan 0.000 0.506 238 K N 1.679 122.170 120.400 0.152 0.000 2.426 238 K HA 0.450 4.766 4.320 -0.006 0.000 0.251 238 K C 0.090 176.778 176.600 0.147 0.000 0.941 238 K CA -0.597 55.792 56.287 0.170 0.000 0.808 238 K CB 1.981 34.629 32.500 0.247 0.000 1.265 238 K HN 0.919 nan 8.250 nan 0.000 0.432 239 T N -2.051 112.583 114.554 0.133 0.000 2.828 239 T HA 0.055 4.401 4.350 -0.006 0.000 0.290 239 T C 1.483 176.270 174.700 0.144 0.000 1.019 239 T CA -0.001 62.171 62.100 0.119 0.000 1.031 239 T CB 0.764 69.692 68.868 0.100 0.000 1.001 239 T HN 0.528 nan 8.240 nan 0.000 0.531 240 S N 0.531 116.307 115.700 0.126 0.000 2.382 240 S HA -0.219 4.248 4.470 -0.006 0.000 0.228 240 S C 2.028 176.737 174.600 0.182 0.000 1.027 240 S CA 1.090 59.376 58.200 0.143 0.000 0.991 240 S CB -0.779 62.478 63.200 0.096 0.000 0.823 240 S HN 0.769 nan 8.310 nan 0.000 0.469 241 Q N 1.470 121.361 119.800 0.151 0.000 2.124 241 Q HA -0.056 4.280 4.340 -0.006 0.000 0.202 241 Q C 2.273 178.418 176.000 0.241 0.000 0.977 241 Q CA 1.742 57.657 55.803 0.187 0.000 0.850 241 Q CB -0.555 28.256 28.738 0.121 0.000 0.901 241 Q HN 0.764 nan 8.270 nan 0.000 0.429 242 Q N -0.384 119.532 119.800 0.192 0.000 2.084 242 Q HA -0.155 4.181 4.340 -0.006 0.000 0.202 242 Q C 2.143 178.266 176.000 0.205 0.000 0.978 242 Q CA 1.460 57.374 55.803 0.185 0.000 0.844 242 Q CB -0.208 28.626 28.738 0.159 0.000 0.898 242 Q HN 0.427 nan 8.270 nan 0.000 0.426 243 L N 0.119 121.477 121.223 0.225 0.000 2.017 243 L HA -0.203 4.133 4.340 -0.006 0.000 0.208 243 L C 2.234 179.273 176.870 0.281 0.000 1.073 243 L CA 1.234 56.181 54.840 0.177 0.000 0.745 243 L CB -0.345 41.847 42.059 0.222 0.000 0.894 243 L HN 0.520 nan 8.230 nan 0.000 0.432 244 W N 1.012 122.442 121.300 0.218 0.000 2.333 244 W HA -0.257 4.403 4.660 0.001 0.000 0.316 244 W C 1.981 178.682 176.519 0.303 0.000 1.215 244 W CA 1.998 59.521 57.345 0.297 0.000 1.278 244 W CB -0.233 29.307 29.460 0.134 0.000 1.154 244 W HN 0.298 nan 8.180 nan 0.000 0.486 245 D N -0.025 120.558 120.400 0.305 0.000 2.178 245 D HA -0.140 4.496 4.640 -0.006 0.000 0.202 245 D C 1.951 178.308 176.300 0.094 0.000 0.974 245 D CA 1.404 55.520 54.000 0.192 0.000 0.841 245 D CB -0.402 40.527 40.800 0.215 0.000 0.953 245 D HN 0.416 nan 8.370 nan 0.000 0.478 246 E N -1.180 119.078 120.200 0.097 0.000 2.076 246 E HA -0.091 4.256 4.350 -0.006 0.000 0.190 246 E C 1.566 178.212 176.600 0.077 0.000 0.979 246 E CA 0.548 57.001 56.400 0.089 0.000 0.807 246 E CB 0.191 29.951 29.700 0.100 0.000 0.761 246 E HN 0.311 nan 8.360 nan 0.000 0.454 247 W N -0.814 120.355 121.300 -0.219 0.000 3.127 247 W HA 0.162 4.817 4.660 -0.008 0.000 0.248 247 W C 1.483 177.778 176.519 -0.374 0.000 1.058 247 W CA 0.020 57.178 57.345 -0.311 0.000 1.783 247 W CB -0.131 28.942 29.460 -0.645 0.000 1.030 247 W HN -0.112 nan 8.180 nan 0.000 0.653 248 F N 1.057 120.872 119.950 -0.225 0.000 2.113 248 F HA -0.048 4.478 4.527 -0.003 0.000 0.297 248 F C 2.535 177.969 175.800 -0.611 0.000 1.103 248 F CA 2.047 59.699 58.000 -0.580 0.000 1.248 248 F CB -1.282 36.958 39.000 -1.268 0.000 0.999 248 F HN -0.045 nan 8.300 nan 0.000 0.475 249 A N 0.435 122.994 122.820 -0.434 0.000 1.877 249 A HA -0.121 4.195 4.320 -0.006 0.000 0.216 249 A C -0.220 177.328 177.584 -0.059 0.000 1.186 249 A CA 1.659 53.634 52.037 -0.103 0.000 0.620 249 A CB -2.019 17.000 19.000 0.030 0.000 0.822 249 A HN 0.227 nan 8.150 nan 0.000 0.443 250 P HA -0.130 nan 4.420 nan 0.000 0.221 250 P C 1.337 178.575 177.300 -0.104 0.000 1.150 250 P CA 0.979 64.026 63.100 -0.089 0.000 0.800 250 P CB -0.145 31.560 31.700 0.008 0.000 0.787 251 Y N -0.205 119.750 120.300 -0.576 0.000 2.114 251 Y HA -0.204 4.342 4.550 -0.007 0.000 0.284 251 Y C 1.913 177.402 175.900 -0.685 0.000 1.143 251 Y CA 1.606 59.081 58.100 -1.041 0.000 1.135 251 Y CB -1.105 36.277 38.460 -1.796 0.000 0.980 251 Y HN -0.189 nan 8.280 nan 0.000 0.499 252 F N 0.267 119.993 119.950 -0.374 0.000 2.234 252 F HA -0.137 4.388 4.527 -0.004 0.000 0.299 252 F C 2.575 178.271 175.800 -0.173 0.000 1.087 252 F CA 1.569 59.384 58.000 -0.309 0.000 1.340 252 F CB -0.998 37.925 39.000 -0.128 0.000 1.031 252 F HN 0.125 nan 8.300 nan 0.000 0.500 253 Q N 0.025 119.841 119.800 0.028 0.000 2.124 253 Q HA -0.215 4.121 4.340 -0.006 0.000 0.202 253 Q C 2.084 178.061 176.000 -0.039 0.000 0.977 253 Q CA 1.551 57.347 55.803 -0.012 0.000 0.850 253 Q CB -0.793 27.919 28.738 -0.044 0.000 0.901 253 Q HN 0.422 nan 8.270 nan 0.000 0.429 254 F N -0.073 119.768 119.950 -0.183 0.000 2.126 254 F HA -0.204 4.319 4.527 -0.007 0.000 0.299 254 F C 1.761 177.489 175.800 -0.120 0.000 1.096 254 F CA 1.682 59.605 58.000 -0.129 0.000 1.255 254 F CB -0.117 38.869 39.000 -0.024 0.000 0.997 254 F HN 0.112 nan 8.300 nan 0.000 0.479 255 M N -0.668 118.880 119.600 -0.086 0.000 2.117 255 M HA -0.213 4.264 4.480 -0.006 0.000 0.262 255 M C 2.295 178.509 176.300 -0.144 0.000 1.065 255 M CA 1.811 57.039 55.300 -0.121 0.000 1.114 255 M CB -0.659 31.905 32.600 -0.059 0.000 1.361 255 M HN 0.050 nan 8.290 nan 0.000 0.408 256 S N 0.456 116.092 115.700 -0.107 0.000 2.368 256 S HA -0.138 4.329 4.470 -0.006 0.000 0.225 256 S C 1.377 175.892 174.600 -0.142 0.000 1.030 256 S CA 1.295 59.431 58.200 -0.105 0.000 0.999 256 S CB -0.424 62.736 63.200 -0.066 0.000 0.844 256 S HN 0.418 nan 8.310 nan 0.000 0.459 257 D N 1.550 121.840 120.400 -0.184 0.000 2.263 257 D HA -0.003 4.633 4.640 -0.006 0.000 0.208 257 D C 0.684 176.837 176.300 -0.245 0.000 0.971 257 D CA 0.764 54.642 54.000 -0.203 0.000 0.867 257 D CB -0.219 40.448 40.800 -0.222 0.000 0.929 257 D HN 0.334 nan 8.370 nan 0.000 0.492 258 N N -0.140 118.370 118.700 -0.317 0.000 2.401 258 N HA 0.015 4.751 4.740 -0.006 0.000 0.264 258 N C 0.885 176.295 175.510 -0.167 0.000 1.238 258 N CA 0.039 52.921 53.050 -0.281 0.000 0.889 258 N CB 0.978 39.185 38.487 -0.467 0.000 1.196 258 N HN 0.015 nan 8.380 nan 0.000 0.511 259 S N 0.341 115.960 115.700 -0.136 0.000 2.474 259 S HA -0.137 4.329 4.470 -0.006 0.000 0.235 259 S C 1.469 176.023 174.600 -0.076 0.000 0.997 259 S CA 0.731 58.871 58.200 -0.099 0.000 0.949 259 S CB -0.094 63.047 63.200 -0.099 0.000 0.766 259 S HN 0.324 nan 8.310 nan 0.000 0.517 260 D N 2.865 123.220 120.400 -0.074 0.000 2.178 260 D HA -0.145 4.491 4.640 -0.006 0.000 0.201 260 D C 1.861 178.133 176.300 -0.046 0.000 0.980 260 D CA 1.468 55.433 54.000 -0.058 0.000 0.842 260 D CB -0.450 40.317 40.800 -0.056 0.000 0.948 260 D HN 0.761 nan 8.370 nan 0.000 0.472 261 I N -2.473 118.076 120.570 -0.036 0.000 4.244 261 I HA 0.194 4.361 4.170 -0.006 0.000 0.318 261 I C 0.236 176.376 176.117 0.037 0.000 1.282 261 I CA -0.421 60.877 61.300 -0.003 0.000 1.276 261 I CB 0.469 38.484 38.000 0.024 0.000 1.183 261 I HN -0.322 nan 8.210 nan 0.000 0.431 262 V N 4.321 124.254 119.914 0.032 0.000 2.479 262 V HA 0.168 4.284 4.120 -0.006 0.000 0.281 262 V C 0.745 176.894 176.094 0.092 0.000 1.031 262 V CA 0.295 62.653 62.300 0.096 0.000 1.038 262 V CB 0.686 32.547 31.823 0.065 0.000 0.981 262 V HN 0.346 nan 8.190 nan 0.000 0.478 263 K N 3.269 123.775 120.400 0.177 0.000 2.483 263 K HA 0.370 4.686 4.320 -0.006 0.000 0.206 263 K C 0.354 177.020 176.600 0.111 0.000 1.086 263 K CA 0.290 56.673 56.287 0.161 0.000 1.052 263 K CB 1.786 34.330 32.500 0.074 0.000 0.904 263 K HN 0.803 nan 8.250 nan 0.000 0.557 264 G N 1.377 110.105 108.800 -0.120 0.000 2.616 264 G HA2 0.517 4.473 3.960 -0.006 0.000 0.294 264 G HA3 0.517 4.473 3.960 -0.006 0.000 0.294 264 G C -1.678 172.895 174.900 -0.545 0.000 1.489 264 G CA -0.829 43.800 45.100 -0.785 0.000 0.836 264 G HN 0.027 nan 8.290 nan 0.000 0.527 265 F N -1.153 118.563 119.950 -0.389 0.000 2.631 265 F HA 0.863 5.386 4.527 -0.007 0.000 0.308 265 F C -0.620 175.353 175.800 0.289 0.000 1.097 265 F CA -1.252 56.796 58.000 0.080 0.000 0.952 265 F CB 1.850 40.948 39.000 0.163 0.000 1.307 265 F HN 0.417 nan 8.300 nan 0.000 0.450 266 T N 2.357 117.271 114.554 0.600 0.000 2.791 266 T HA 0.266 4.613 4.350 -0.006 0.000 0.288 266 T C -1.709 173.302 174.700 0.518 0.000 0.999 266 T CA -0.312 62.029 62.100 0.401 0.000 0.952 266 T CB 0.399 69.380 68.868 0.188 0.000 0.938 266 T HN 0.628 nan 8.240 nan 0.000 0.444 267 Y N 4.427 125.012 120.300 0.474 0.000 2.350 267 Y HA 0.530 5.077 4.550 -0.005 0.000 0.340 267 Y C -0.318 175.634 175.900 0.087 0.000 1.006 267 Y CA -1.300 57.017 58.100 0.362 0.000 1.166 267 Y CB 0.295 39.099 38.460 0.572 0.000 1.168 267 Y HN 0.568 nan 8.280 nan 0.000 0.502 268 I N 6.419 126.648 120.570 -0.568 0.000 2.322 268 I HA 0.113 4.280 4.170 -0.006 0.000 0.292 268 I C -0.399 175.311 176.117 -0.678 0.000 1.060 268 I CA 0.014 61.048 61.300 -0.444 0.000 1.309 268 I CB 0.375 38.292 38.000 -0.137 0.000 1.415 268 I HN 0.628 nan 8.210 nan 0.000 0.492 269 N N 5.880 124.333 118.700 -0.413 0.000 2.706 269 N HA 0.688 5.424 4.740 -0.006 0.000 0.240 269 N C -1.139 174.271 175.510 -0.168 0.000 1.039 269 N CA -0.190 52.758 53.050 -0.171 0.000 0.888 269 N CB 0.808 39.325 38.487 0.049 0.000 1.128 269 N HN 0.746 nan 8.380 nan 0.000 0.512 270 A N 2.067 124.760 122.820 -0.212 0.000 2.604 270 A HA 0.294 4.610 4.320 -0.006 0.000 0.295 270 A C -1.510 175.983 177.584 -0.151 0.000 1.067 270 A CA -0.792 51.068 52.037 -0.295 0.000 0.683 270 A CB 1.164 19.765 19.000 -0.666 0.000 1.281 270 A HN 0.493 nan 8.150 nan 0.000 0.407 271 D N 1.570 121.928 120.400 -0.070 0.000 2.508 271 D HA 0.217 4.854 4.640 -0.006 0.000 0.224 271 D C 0.455 176.805 176.300 0.084 0.000 1.171 271 D CA -0.265 53.767 54.000 0.053 0.000 1.006 271 D CB -0.227 40.609 40.800 0.060 0.000 1.073 271 D HN 0.467 nan 8.370 nan 0.000 0.513 272 W N 1.554 122.842 121.300 -0.020 0.000 2.325 272 W HA -0.138 4.518 4.660 -0.007 0.000 0.299 272 W C 1.977 178.574 176.519 0.129 0.000 1.215 272 W CA 0.751 58.098 57.345 0.004 0.000 1.244 272 W CB -0.399 28.971 29.460 -0.149 0.000 1.140 272 W HN 0.358 nan 8.180 nan 0.000 0.523 273 D N -0.437 120.180 120.400 0.361 0.000 2.265 273 D HA -0.154 4.482 4.640 -0.006 0.000 0.208 273 D C 2.150 178.596 176.300 0.243 0.000 0.977 273 D CA 1.736 55.939 54.000 0.338 0.000 0.871 273 D CB -0.150 40.825 40.800 0.292 0.000 0.925 273 D HN 0.096 nan 8.370 nan 0.000 0.485 274 S N -1.453 114.353 115.700 0.176 0.000 2.575 274 S HA 0.074 4.540 4.470 -0.006 0.000 0.215 274 S C 0.536 175.188 174.600 0.088 0.000 0.966 274 S CA -0.368 57.900 58.200 0.114 0.000 0.911 274 S CB 0.031 63.277 63.200 0.077 0.000 0.780 274 S HN 0.132 nan 8.310 nan 0.000 0.514 275 Q N 1.473 121.325 119.800 0.087 0.000 2.290 275 Q HA 0.247 4.584 4.340 -0.006 0.000 0.259 275 Q C 0.665 176.600 176.000 -0.110 0.000 0.941 275 Q CA -0.835 54.935 55.803 -0.055 0.000 0.912 275 Q CB 0.789 29.468 28.738 -0.097 0.000 1.244 275 Q HN 0.702 nan 8.270 nan 0.000 0.441 276 W N 3.871 125.084 121.300 -0.145 0.000 2.350 276 W HA -0.180 4.477 4.660 -0.006 0.000 0.289 276 W C 1.072 177.452 176.519 -0.231 0.000 1.215 276 W CA 0.650 57.904 57.345 -0.152 0.000 1.236 276 W CB -0.268 29.108 29.460 -0.140 0.000 1.130 276 W HN 0.684 nan 8.180 nan 0.000 0.541 277 R N 0.507 120.561 120.500 -0.743 0.000 2.120 277 R HA -0.159 4.177 4.340 -0.006 0.000 0.234 277 R C 1.299 177.316 176.300 -0.471 0.000 1.123 277 R CA 2.091 57.681 56.100 -0.850 0.000 0.975 277 R CB -0.683 28.601 30.300 -1.694 0.000 0.866 277 R HN 0.332 nan 8.270 nan 0.000 0.446 278 W N -0.123 121.119 121.300 -0.095 0.000 3.123 278 W HA 0.434 5.090 4.660 -0.006 0.000 0.383 278 W C 0.223 176.908 176.519 0.277 0.000 1.102 278 W CA -0.871 56.506 57.345 0.052 0.000 1.865 278 W CB 0.508 29.928 29.460 -0.068 0.000 1.111 278 W HN 0.035 nan 8.180 nan 0.000 0.621 279 A N 0.884 123.880 122.820 0.293 0.000 2.256 279 A HA 0.811 5.127 4.320 -0.006 0.000 0.318 279 A C 0.296 177.675 177.584 -0.343 0.000 1.103 279 A CA -0.642 51.465 52.037 0.117 0.000 0.860 279 A CB 0.272 19.325 19.000 0.088 0.000 1.182 279 A HN 0.100 nan 8.150 nan 0.000 0.501 280 A N 1.073 123.464 122.820 -0.715 0.000 2.555 280 A HA 0.441 4.758 4.320 -0.006 0.000 0.233 280 A C -1.324 176.017 177.584 -0.404 0.000 1.060 280 A CA -0.274 51.179 52.037 -0.973 0.000 0.759 280 A CB -0.440 18.252 19.000 -0.513 0.000 0.995 280 A HN 0.625 nan 8.150 nan 0.000 0.506 281 P HA 0.207 nan 4.420 nan 0.000 0.253 281 P C -1.075 176.153 177.300 -0.121 0.000 1.459 281 P CA -0.134 62.802 63.100 -0.274 0.000 0.908 281 P CB -0.383 31.264 31.700 -0.089 0.000 1.470 282 Y N -0.846 119.517 120.300 0.105 0.000 3.027 282 Y HA -0.159 4.387 4.550 -0.006 0.000 0.146 282 Y C 1.031 176.993 175.900 0.103 0.000 1.924 282 Y CA -0.265 57.922 58.100 0.144 0.000 1.039 282 Y CB -3.357 35.195 38.460 0.154 0.000 1.555 282 Y HN 0.101 nan 8.280 nan 0.000 0.371 283 N N 1.196 120.006 118.700 0.182 0.000 2.463 283 N HA -0.024 4.713 4.740 -0.006 0.000 0.181 283 N C 0.424 176.014 175.510 0.132 0.000 1.078 283 N CA 0.862 53.984 53.050 0.120 0.000 0.902 283 N CB 0.301 38.829 38.487 0.068 0.000 0.970 283 N HN 0.725 nan 8.380 nan 0.000 0.451 284 E N 0.122 120.451 120.200 0.214 0.000 3.575 284 E HA 0.374 4.721 4.350 -0.006 0.000 0.201 284 E C -0.167 176.690 176.600 0.428 0.000 0.999 284 E CA -0.498 56.046 56.400 0.240 0.000 1.315 284 E CB 0.762 30.566 29.700 0.173 0.000 1.146 284 E HN 0.198 nan 8.360 nan 0.000 0.453 285 G N 1.344 110.320 108.800 0.294 0.000 2.699 285 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.686 285 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.686 285 G C -1.389 173.613 174.900 0.169 0.000 1.301 285 G CA -0.963 44.212 45.100 0.125 0.000 0.816 285 G HN 0.190 nan 8.290 nan 0.000 0.595 286 Y N 0.378 120.407 120.300 -0.452 0.000 2.328 286 Y HA 0.659 5.205 4.550 -0.006 0.000 0.337 286 Y C 0.711 176.067 175.900 -0.905 0.000 1.008 286 Y CA -0.822 56.908 58.100 -0.617 0.000 1.129 286 Y CB 1.122 39.139 38.460 -0.739 0.000 1.185 286 Y HN 0.602 nan 8.280 nan 0.000 0.476 287 W N 2.699 123.277 121.300 -1.204 0.000 3.875 287 W HA 0.509 5.165 4.660 -0.007 0.000 0.221 287 W C 1.126 176.881 176.519 -1.273 0.000 0.947 287 W CA 1.086 57.647 57.345 -1.306 0.000 2.039 287 W CB -0.213 28.446 29.460 -1.336 0.000 0.954 287 W HN 0.966 nan 8.180 nan 0.000 0.792 288 G N 0.516 108.878 108.800 -0.730 0.000 2.460 288 G HA2 -0.043 3.913 3.960 -0.006 0.000 0.207 288 G HA3 -0.043 3.913 3.960 -0.006 0.000 0.207 288 G C -1.606 173.296 174.900 0.004 0.000 1.170 288 G CA -0.130 44.701 45.100 -0.448 0.000 1.151 288 G HN 0.115 nan 8.290 nan 0.000 0.575 289 D N -0.470 119.972 120.400 0.071 0.000 2.616 289 D HA 0.577 5.213 4.640 -0.006 0.000 0.238 289 D C 0.644 177.048 176.300 0.174 0.000 1.354 289 D CA 0.452 54.565 54.000 0.189 0.000 0.970 289 D CB 1.261 42.149 40.800 0.146 0.000 1.369 289 D HN 0.977 nan 8.370 nan 0.000 0.585 290 S N 2.834 118.669 115.700 0.225 0.000 2.602 290 S HA 0.258 4.724 4.470 -0.006 0.000 0.240 290 S C 0.547 175.269 174.600 0.203 0.000 0.992 290 S CA -0.668 57.638 58.200 0.176 0.000 0.971 290 S CB -0.087 63.181 63.200 0.114 0.000 0.855 290 S HN 0.359 nan 8.310 nan 0.000 0.481 291 R N 1.804 122.394 120.500 0.149 0.000 2.343 291 R HA 0.178 4.514 4.340 -0.006 0.000 0.326 291 R C 1.614 177.980 176.300 0.111 0.000 1.055 291 R CA 0.174 56.349 56.100 0.127 0.000 0.961 291 R CB 0.685 31.037 30.300 0.087 0.000 0.978 291 R HN 0.345 nan 8.270 nan 0.000 0.443 292 V N 1.567 121.522 119.914 0.068 0.000 2.594 292 V HA -0.252 3.864 4.120 -0.006 0.000 0.253 292 V C 2.008 178.092 176.094 -0.017 0.000 1.069 292 V CA 1.434 63.707 62.300 -0.045 0.000 1.082 292 V CB -0.518 31.123 31.823 -0.303 0.000 0.680 292 V HN 0.793 nan 8.190 nan 0.000 0.469 293 Q N 1.781 121.580 119.800 -0.003 0.000 2.436 293 Q HA 0.074 4.411 4.340 -0.006 0.000 0.209 293 Q C 1.862 177.872 176.000 0.015 0.000 0.965 293 Q CA 1.754 57.553 55.803 -0.007 0.000 0.910 293 Q CB -0.472 28.255 28.738 -0.019 0.000 0.980 293 Q HN 0.712 nan 8.270 nan 0.000 0.491 294 A N 1.028 123.870 122.820 0.037 0.000 2.238 294 A HA 0.046 4.362 4.320 -0.006 0.000 0.208 294 A C 0.554 178.167 177.584 0.049 0.000 1.177 294 A CA 0.134 52.200 52.037 0.048 0.000 0.804 294 A CB -0.118 18.924 19.000 0.069 0.000 0.823 294 A HN 0.450 nan 8.150 nan 0.000 0.482 295 N N -1.329 117.394 118.700 0.038 0.000 2.369 295 N HA 0.407 5.143 4.740 -0.006 0.000 0.287 295 N C 0.575 176.091 175.510 0.009 0.000 1.067 295 N CA 0.396 53.466 53.050 0.034 0.000 0.888 295 N CB 1.888 40.408 38.487 0.055 0.000 1.616 295 N HN -0.061 nan 8.380 nan 0.000 0.482 296 A N 3.637 126.458 122.820 0.002 0.000 1.933 296 A HA -0.111 4.205 4.320 -0.006 0.000 0.218 296 A C 1.969 179.528 177.584 -0.042 0.000 1.175 296 A CA 1.080 53.107 52.037 -0.017 0.000 0.628 296 A CB -0.465 18.527 19.000 -0.014 0.000 0.814 296 A HN 0.698 nan 8.150 nan 0.000 0.444 297 L N -0.516 120.681 121.223 -0.043 0.000 2.072 297 L HA -0.103 4.233 4.340 -0.006 0.000 0.205 297 L C 2.156 178.939 176.870 -0.146 0.000 1.079 297 L CA 1.136 55.921 54.840 -0.092 0.000 0.752 297 L CB -0.195 41.828 42.059 -0.059 0.000 0.906 297 L HN 0.278 nan 8.230 nan 0.000 0.436 298 I N 0.369 120.899 120.570 -0.068 0.000 2.179 298 I HA -0.315 3.852 4.170 -0.006 0.000 0.242 298 I C 2.520 178.600 176.117 -0.062 0.000 1.088 298 I CA 1.505 62.766 61.300 -0.066 0.000 1.357 298 I CB -1.306 36.671 38.000 -0.039 0.000 1.051 298 I HN 0.411 nan 8.210 nan 0.000 0.409 299 K N 1.234 121.614 120.400 -0.033 0.000 2.032 299 K HA -0.201 4.116 4.320 -0.006 0.000 0.209 299 K C 2.396 179.003 176.600 0.012 0.000 1.048 299 K CA 2.260 58.553 56.287 0.011 0.000 0.927 299 K CB 0.030 32.523 32.500 -0.011 0.000 0.712 299 K HN 0.407 nan 8.250 nan 0.000 0.441 300 S N 0.738 116.395 115.700 -0.073 0.000 2.356 300 S HA -0.133 4.333 4.470 -0.006 0.000 0.223 300 S C 1.782 176.264 174.600 -0.198 0.000 1.032 300 S CA 1.251 59.384 58.200 -0.111 0.000 1.005 300 S CB -0.566 62.559 63.200 -0.126 0.000 0.867 300 S HN 0.339 nan 8.310 nan 0.000 0.449 301 N N 0.361 118.828 118.700 -0.388 0.000 2.188 301 N HA -0.093 4.643 4.740 -0.006 0.000 0.184 301 N C 1.477 176.724 175.510 -0.438 0.000 1.018 301 N CA 1.294 53.898 53.050 -0.743 0.000 0.858 301 N CB -0.392 37.026 38.487 -1.781 0.000 0.989 301 N HN 0.677 nan 8.380 nan 0.000 0.426 302 W N 2.506 123.652 121.300 -0.256 0.000 2.333 302 W HA -0.206 4.449 4.660 -0.008 0.000 0.316 302 W C 1.832 178.348 176.519 -0.006 0.000 1.215 302 W CA 1.330 58.731 57.345 0.092 0.000 1.278 302 W CB -0.168 29.361 29.460 0.115 0.000 1.154 302 W HN 0.185 nan 8.180 nan 0.000 0.486 303 Q N 0.119 119.974 119.800 0.091 0.000 2.096 303 Q HA -0.286 4.051 4.340 -0.006 0.000 0.204 303 Q C 2.349 178.272 176.000 -0.129 0.000 0.982 303 Q CA 2.105 57.902 55.803 -0.011 0.000 0.850 303 Q CB -0.554 28.201 28.738 0.027 0.000 0.901 303 Q HN 0.481 nan 8.270 nan 0.000 0.422 304 Q N 0.079 119.788 119.800 -0.151 0.000 2.084 304 Q HA -0.217 4.120 4.340 -0.006 0.000 0.202 304 Q C 1.975 177.855 176.000 -0.200 0.000 0.978 304 Q CA 1.307 57.016 55.803 -0.158 0.000 0.844 304 Q CB 0.010 28.646 28.738 -0.170 0.000 0.898 304 Q HN 0.238 nan 8.270 nan 0.000 0.426 305 E N 1.308 121.322 120.200 -0.309 0.000 2.028 305 E HA -0.172 4.174 4.350 -0.006 0.000 0.191 305 E C 1.781 178.068 176.600 -0.523 0.000 0.988 305 E CA 1.319 57.450 56.400 -0.448 0.000 0.799 305 E CB -0.239 28.984 29.700 -0.796 0.000 0.755 305 E HN 0.509 nan 8.360 nan 0.000 0.447 306 I N -1.955 118.191 120.570 -0.707 0.000 3.001 306 I HA 0.137 4.303 4.170 -0.006 0.000 0.268 306 I C 1.999 177.988 176.117 -0.212 0.000 1.267 306 I CA 1.057 61.918 61.300 -0.732 0.000 1.472 306 I CB -0.222 37.378 38.000 -0.667 0.000 1.089 306 I HN 0.099 nan 8.210 nan 0.000 0.468 307 A N 1.287 124.035 122.820 -0.120 0.000 2.119 307 A HA 0.025 4.341 4.320 -0.006 0.000 0.217 307 A C 1.328 178.950 177.584 0.063 0.000 1.153 307 A CA 0.448 52.481 52.037 -0.007 0.000 0.692 307 A CB -0.398 18.585 19.000 -0.027 0.000 0.799 307 A HN 0.467 nan 8.150 nan 0.000 0.458 308 K N -1.104 119.368 120.400 0.120 0.000 2.276 308 K HA 0.258 4.575 4.320 -0.006 0.000 0.259 308 K C 1.373 178.036 176.600 0.106 0.000 1.001 308 K CA 0.192 56.547 56.287 0.114 0.000 0.927 308 K CB 0.305 32.871 32.500 0.110 0.000 0.969 308 K HN 0.163 nan 8.250 nan 0.000 0.490 309 G N 0.974 109.777 108.800 0.004 0.000 2.509 309 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.218 309 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.218 309 G C 1.177 176.027 174.900 -0.082 0.000 1.124 309 G CA 0.295 45.383 45.100 -0.021 0.000 0.776 309 G HN 0.707 nan 8.290 nan 0.000 0.547 310 Q N -0.338 119.329 119.800 -0.221 0.000 2.435 310 Q HA -0.003 4.333 4.340 -0.006 0.000 0.207 310 Q C -0.323 175.450 176.000 -0.378 0.000 0.956 310 Q CA 0.218 55.815 55.803 -0.343 0.000 0.917 310 Q CB -0.250 28.200 28.738 -0.479 0.000 0.997 310 Q HN 0.441 nan 8.270 nan 0.000 0.497 311 Y N 0.712 121.019 120.300 0.012 0.000 2.334 311 Y HA 0.433 4.979 4.550 -0.007 0.000 0.328 311 Y C 0.250 176.161 175.900 0.018 0.000 1.130 311 Y CA -1.233 56.885 58.100 0.031 0.000 1.163 311 Y CB 1.097 39.583 38.460 0.043 0.000 1.207 311 Y HN -0.092 nan 8.280 nan 0.000 0.471 312 I N 4.582 125.253 120.570 0.168 0.000 2.291 312 I HA 0.206 4.372 4.170 -0.006 0.000 0.290 312 I C -0.179 176.001 176.117 0.103 0.000 1.050 312 I CA -0.208 61.154 61.300 0.105 0.000 1.245 312 I CB 0.042 38.088 38.000 0.076 0.000 1.405 312 I HN 0.643 nan 8.210 nan 0.000 0.478 313 N N 3.513 122.280 118.700 0.112 0.000 2.671 313 N HA 0.268 5.004 4.740 -0.006 0.000 0.303 313 N C -0.404 175.191 175.510 0.143 0.000 1.277 313 N CA -0.657 52.471 53.050 0.129 0.000 0.933 313 N CB 0.835 39.400 38.487 0.129 0.000 1.190 313 N HN 0.517 nan 8.380 nan 0.000 0.600 314 H N 0.407 119.529 119.070 0.087 0.000 2.764 314 H HA 0.197 4.749 4.556 -0.007 0.000 0.341 314 H C -0.373 174.988 175.328 0.056 0.000 1.072 314 H CA 0.502 56.598 56.048 0.080 0.000 1.444 314 H CB 0.441 30.258 29.762 0.091 0.000 1.458 314 H HN 0.653 nan 8.280 nan 0.000 0.572 315 S N 2.425 117.844 115.700 -0.469 0.000 2.661 315 S HA 0.105 4.572 4.470 -0.006 0.000 0.268 315 S C 0.508 174.860 174.600 -0.414 0.000 1.162 315 S CA -0.865 57.148 58.200 -0.312 0.000 0.817 315 S CB 1.122 64.263 63.200 -0.099 0.000 1.141 315 S HN 0.720 nan 8.310 nan 0.000 0.477 316 E N 0.653 120.721 120.200 -0.219 0.000 2.265 316 E HA -0.063 4.283 4.350 -0.006 0.000 0.196 316 E C 1.172 177.684 176.600 -0.147 0.000 0.996 316 E CA 1.557 57.846 56.400 -0.184 0.000 0.832 316 E CB -0.294 29.352 29.700 -0.091 0.000 0.756 316 E HN 0.797 nan 8.360 nan 0.000 0.491 317 T N -1.334 113.162 114.554 -0.096 0.000 3.122 317 T HA 0.090 4.437 4.350 -0.006 0.000 0.250 317 T C 1.569 176.282 174.700 0.022 0.000 1.067 317 T CA -0.282 61.805 62.100 -0.022 0.000 0.966 317 T CB 0.104 68.974 68.868 0.003 0.000 1.002 317 T HN -0.020 nan 8.240 nan 0.000 0.542 318 L N 0.701 121.908 121.223 -0.027 0.000 1.989 318 L HA 0.057 4.393 4.340 -0.006 0.000 0.211 318 L C 1.880 178.936 176.870 0.309 0.000 1.071 318 L CA 1.924 56.822 54.840 0.097 0.000 0.749 318 L CB -1.025 41.059 42.059 0.043 0.000 0.890 318 L HN 0.193 nan 8.230 nan 0.000 0.431 319 F N 0.444 120.426 119.950 0.054 0.000 2.134 319 F HA -0.164 4.359 4.527 -0.006 0.000 0.299 319 F C 2.682 178.587 175.800 0.175 0.000 1.097 319 F CA 1.432 59.501 58.000 0.115 0.000 1.264 319 F CB -1.150 37.903 39.000 0.088 0.000 1.001 319 F HN 0.366 nan 8.300 nan 0.000 0.479 320 E N -0.143 120.250 120.200 0.321 0.000 2.085 320 E HA -0.197 4.150 4.350 -0.006 0.000 0.194 320 E C 1.973 178.679 176.600 0.175 0.000 0.994 320 E CA 1.957 58.485 56.400 0.213 0.000 0.801 320 E CB -0.070 29.714 29.700 0.140 0.000 0.743 320 E HN 0.265 nan 8.360 nan 0.000 0.453 321 T N 1.167 115.819 114.554 0.162 0.000 2.788 321 T HA -0.108 4.239 4.350 -0.006 0.000 0.268 321 T C 1.593 176.393 174.700 0.166 0.000 1.044 321 T CA 0.974 63.155 62.100 0.135 0.000 1.139 321 T CB -0.072 68.864 68.868 0.114 0.000 0.867 321 T HN 0.189 nan 8.240 nan 0.000 0.454 322 L N 0.339 121.697 121.223 0.224 0.000 2.627 322 L HA 0.267 4.604 4.340 -0.006 0.000 0.233 322 L C 1.818 178.844 176.870 0.260 0.000 1.144 322 L CA 0.266 55.268 54.840 0.270 0.000 0.892 322 L CB -0.398 41.856 42.059 0.325 0.000 1.039 322 L HN 0.482 nan 8.230 nan 0.000 0.442 323 G N -0.903 108.024 108.800 0.211 0.000 2.141 323 G HA2 -0.346 3.610 3.960 -0.006 0.000 0.242 323 G HA3 -0.346 3.610 3.960 -0.006 0.000 0.242 323 G C -0.027 174.971 174.900 0.163 0.000 0.982 323 G CA -0.053 45.145 45.100 0.163 0.000 0.662 323 G HN 0.343 nan 8.290 nan 0.000 0.527 324 Y N 0.000 120.352 120.300 0.087 0.000 2.660 324 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 324 Y CA 0.000 58.136 58.100 0.061 0.000 1.940 324 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758