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 3gik_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.923 174.900 0.039 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 I N 1.929 122.530 120.570 0.052 0.000 2.389 2 I HA 0.446 4.613 4.170 -0.005 0.000 0.288 2 I C -0.242 175.968 176.117 0.155 0.000 0.999 2 I CA -1.245 60.126 61.300 0.118 0.000 1.129 2 I CB 2.362 40.404 38.000 0.070 0.000 1.288 2 I HN 0.157 nan 8.210 nan 0.000 0.444 3 V N 7.199 127.237 119.914 0.206 0.000 2.313 3 V HA 0.356 4.473 4.120 -0.005 0.000 0.278 3 V C -0.076 176.170 176.094 0.255 0.000 1.017 3 V CA -0.519 61.911 62.300 0.217 0.000 0.823 3 V CB 1.547 33.496 31.823 0.211 0.000 1.010 3 V HN 0.524 nan 8.190 nan 0.000 0.443 4 L N 5.257 126.620 121.223 0.233 0.000 2.379 4 L HA 0.783 5.121 4.340 -0.005 0.000 0.269 4 L C -1.064 175.980 176.870 0.290 0.000 1.084 4 L CA -0.317 54.652 54.840 0.215 0.000 0.802 4 L CB 1.602 43.735 42.059 0.124 0.000 1.175 4 L HN 0.589 nan 8.230 nan 0.000 0.448 5 F N 3.885 123.858 119.950 0.039 0.000 2.608 5 F HA 0.682 5.206 4.527 -0.005 0.000 0.309 5 F C -1.645 174.097 175.800 -0.096 0.000 1.103 5 F CA -0.605 57.355 58.000 -0.067 0.000 0.954 5 F CB 1.867 40.794 39.000 -0.122 0.000 1.267 5 F HN 0.174 nan 8.300 nan 0.000 0.444 6 V N 3.730 123.032 119.914 -1.020 0.000 2.638 6 V HA 0.493 4.611 4.120 -0.005 0.000 0.306 6 V C -1.603 173.925 176.094 -0.943 0.000 1.052 6 V CA -0.633 61.247 62.300 -0.700 0.000 0.885 6 V CB 1.708 33.389 31.823 -0.238 0.000 0.999 6 V HN 0.694 nan 8.190 nan 0.000 0.424 7 D N 3.570 123.636 120.400 -0.557 0.000 2.402 7 D HA 0.430 5.067 4.640 -0.005 0.000 0.252 7 D C -0.594 175.610 176.300 -0.159 0.000 1.294 7 D CA -0.400 53.303 54.000 -0.494 0.000 0.948 7 D CB 0.889 41.512 40.800 -0.295 0.000 1.202 7 D HN 0.138 nan 8.370 nan 0.000 0.561 8 F N 1.145 120.893 119.950 -0.337 0.000 2.545 8 F HA 0.224 4.748 4.527 -0.004 0.000 0.348 8 F C 1.295 176.995 175.800 -0.166 0.000 1.163 8 F CA -0.397 57.433 58.000 -0.283 0.000 1.331 8 F CB 0.153 38.881 39.000 -0.453 0.000 1.138 8 F HN 0.185 nan 8.300 nan 0.000 0.602 9 D N 0.371 120.799 120.400 0.046 0.000 2.210 9 D HA 0.157 4.794 4.640 -0.005 0.000 0.249 9 D C -0.306 175.833 176.300 -0.268 0.000 1.062 9 D CA -0.234 53.747 54.000 -0.031 0.000 0.891 9 D CB 0.402 41.177 40.800 -0.042 0.000 1.186 9 D HN 0.499 nan 8.370 nan 0.000 0.432 10 Y N 0.442 120.877 120.300 0.225 0.000 3.063 10 Y HA -0.321 4.226 4.550 -0.005 0.000 0.222 10 Y C 0.796 176.757 175.900 0.102 0.000 1.071 10 Y CA -0.441 57.723 58.100 0.105 0.000 0.749 10 Y CB -1.780 36.725 38.460 0.075 0.000 1.094 10 Y HN 0.287 nan 8.280 nan 0.000 0.397 11 F N 2.825 122.697 119.950 -0.131 0.000 1.993 11 F HA -0.275 4.249 4.527 -0.005 0.000 0.297 11 F C 2.110 177.855 175.800 -0.092 0.000 1.177 11 F CA 1.684 59.607 58.000 -0.128 0.000 1.182 11 F CB -0.968 37.969 39.000 -0.104 0.000 0.958 11 F HN 0.391 nan 8.300 nan 0.000 0.496 12 Y N 0.665 120.626 120.300 -0.564 0.000 2.193 12 Y HA -0.171 4.376 4.550 -0.004 0.000 0.285 12 Y C 2.655 178.202 175.900 -0.590 0.000 1.166 12 Y CA 0.756 58.210 58.100 -1.076 0.000 1.181 12 Y CB -2.017 35.855 38.460 -0.980 0.000 0.976 12 Y HN 0.221 nan 8.280 nan 0.000 0.520 13 A N -0.163 122.619 122.820 -0.063 0.000 1.858 13 A HA -0.256 4.061 4.320 -0.005 0.000 0.216 13 A C 2.312 179.981 177.584 0.142 0.000 1.190 13 A CA 1.773 53.861 52.037 0.085 0.000 0.617 13 A CB -0.909 18.212 19.000 0.202 0.000 0.827 13 A HN 0.493 nan 8.150 nan 0.000 0.443 14 Q N -0.181 119.696 119.800 0.127 0.000 2.181 14 Q HA -0.139 4.198 4.340 -0.005 0.000 0.205 14 Q C 1.995 177.975 176.000 -0.033 0.000 0.980 14 Q CA 1.852 57.649 55.803 -0.010 0.000 0.862 14 Q CB -0.228 28.198 28.738 -0.519 0.000 0.905 14 Q HN 0.486 nan 8.270 nan 0.000 0.429 15 V N 1.201 121.028 119.914 -0.145 0.000 2.343 15 V HA -0.224 3.894 4.120 -0.005 0.000 0.247 15 V C 2.147 178.236 176.094 -0.008 0.000 1.051 15 V CA 1.808 64.035 62.300 -0.122 0.000 1.036 15 V CB -0.512 31.132 31.823 -0.299 0.000 0.654 15 V HN 0.321 nan 8.190 nan 0.000 0.451 16 E N 0.139 120.344 120.200 0.009 0.000 2.150 16 E HA -0.189 4.158 4.350 -0.005 0.000 0.193 16 E C 2.210 178.846 176.600 0.059 0.000 0.985 16 E CA 1.001 57.440 56.400 0.065 0.000 0.814 16 E CB -0.104 29.642 29.700 0.078 0.000 0.752 16 E HN 0.719 nan 8.360 nan 0.000 0.466 17 E N 0.396 120.637 120.200 0.068 0.000 2.072 17 E HA -0.114 4.234 4.350 -0.005 0.000 0.191 17 E C 2.223 178.855 176.600 0.054 0.000 0.985 17 E CA 0.802 57.246 56.400 0.072 0.000 0.801 17 E CB -0.012 29.756 29.700 0.115 0.000 0.750 17 E HN -0.029 nan 8.360 nan 0.000 0.452 18 V N 1.201 121.142 119.914 0.045 0.000 2.282 18 V HA -0.274 3.843 4.120 -0.005 0.000 0.249 18 V C 2.073 178.186 176.094 0.031 0.000 1.057 18 V CA 1.429 63.748 62.300 0.032 0.000 1.032 18 V CB -0.293 31.543 31.823 0.022 0.000 0.645 18 V HN 0.274 nan 8.190 nan 0.000 0.447 19 L N -0.456 120.789 121.223 0.036 0.000 2.072 19 L HA 0.052 4.389 4.340 -0.005 0.000 0.205 19 L C 1.258 178.146 176.870 0.030 0.000 1.079 19 L CA 1.537 56.397 54.840 0.033 0.000 0.752 19 L CB -1.169 40.913 42.059 0.039 0.000 0.906 19 L HN 0.395 nan 8.230 nan 0.000 0.436 20 N N -0.605 118.116 118.700 0.036 0.000 2.841 20 N HA 0.208 4.945 4.740 -0.005 0.000 0.257 20 N C -2.100 173.429 175.510 0.033 0.000 1.396 20 N CA -1.720 51.349 53.050 0.032 0.000 0.823 20 N CB 1.173 39.679 38.487 0.032 0.000 1.162 20 N HN -0.107 nan 8.380 nan 0.000 0.503 21 P HA -0.082 nan 4.420 nan 0.000 0.229 21 P C 0.990 178.306 177.300 0.027 0.000 1.150 21 P CA 0.940 64.059 63.100 0.032 0.000 0.765 21 P CB 0.165 31.881 31.700 0.027 0.000 0.783 22 S N -1.946 113.768 115.700 0.024 0.000 2.515 22 S HA -0.037 4.430 4.470 -0.005 0.000 0.231 22 S C 1.540 176.152 174.600 0.019 0.000 0.987 22 S CA 0.652 58.864 58.200 0.020 0.000 0.936 22 S CB -0.945 62.265 63.200 0.017 0.000 0.766 22 S HN -0.015 nan 8.310 nan 0.000 0.528 23 L N 0.845 122.082 121.223 0.023 0.000 2.209 23 L HA 0.355 4.692 4.340 -0.005 0.000 0.207 23 L C 1.105 177.988 176.870 0.021 0.000 1.094 23 L CA 0.663 55.514 54.840 0.019 0.000 0.790 23 L CB -1.206 40.867 42.059 0.024 0.000 0.932 23 L HN 0.177 nan 8.230 nan 0.000 0.447 24 K N 1.214 121.634 120.400 0.033 0.000 2.513 24 K HA 0.178 4.496 4.320 -0.005 0.000 0.275 24 K C 1.002 177.617 176.600 0.026 0.000 1.025 24 K CA 1.030 57.341 56.287 0.039 0.000 1.125 24 K CB -0.505 32.020 32.500 0.042 0.000 0.843 24 K HN 0.394 nan 8.250 nan 0.000 0.486 25 G N 2.835 111.648 108.800 0.022 0.000 2.256 25 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.272 25 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.272 25 G C -0.641 174.266 174.900 0.012 0.000 1.076 25 G CA 0.620 45.729 45.100 0.015 0.000 0.882 25 G HN 0.736 nan 8.290 nan 0.000 0.497 26 K N -0.192 120.209 120.400 0.003 0.000 2.579 26 K HA 0.540 4.857 4.320 -0.005 0.000 0.257 26 K C -2.905 173.680 176.600 -0.026 0.000 0.950 26 K CA -1.564 54.721 56.287 -0.004 0.000 0.862 26 K CB 2.118 34.616 32.500 -0.003 0.000 1.317 26 K HN -0.044 nan 8.250 nan 0.000 0.436 27 P HA 0.061 nan 4.420 nan 0.000 0.263 27 P C -0.660 176.568 177.300 -0.121 0.000 1.195 27 P CA -0.258 62.804 63.100 -0.064 0.000 0.762 27 P CB 0.793 32.460 31.700 -0.055 0.000 0.799 28 V N 4.734 124.572 119.914 -0.126 0.000 2.555 28 V HA 0.387 4.504 4.120 -0.005 0.000 0.302 28 V C 0.209 176.195 176.094 -0.180 0.000 1.038 28 V CA -0.730 61.483 62.300 -0.145 0.000 0.887 28 V CB 2.351 34.136 31.823 -0.063 0.000 0.991 28 V HN 0.268 nan 8.190 nan 0.000 0.434 29 V N 4.599 124.356 119.914 -0.261 0.000 2.443 29 V HA 0.413 4.530 4.120 -0.005 0.000 0.293 29 V C -0.293 175.742 176.094 -0.099 0.000 1.021 29 V CA -0.664 61.498 62.300 -0.229 0.000 0.848 29 V CB 1.871 33.446 31.823 -0.413 0.000 0.998 29 V HN 0.580 nan 8.190 nan 0.000 0.424 30 V N 4.324 124.223 119.914 -0.026 0.000 2.364 30 V HA 0.315 4.432 4.120 -0.005 0.000 0.272 30 V C 0.027 176.133 176.094 0.020 0.000 1.036 30 V CA -0.100 62.228 62.300 0.047 0.000 0.880 30 V CB 1.126 33.017 31.823 0.114 0.000 0.991 30 V HN 1.039 nan 8.190 nan 0.000 0.460 31 C N 4.966 124.247 119.300 -0.031 0.000 2.411 31 C HA 0.561 5.019 4.460 -0.005 0.000 0.330 31 C C 0.440 175.273 174.990 -0.262 0.000 1.224 31 C CA -0.896 57.959 59.018 -0.270 0.000 1.770 31 C CB 1.319 28.624 27.740 -0.726 0.000 2.297 31 C HN 0.592 nan 8.230 nan 0.000 0.507 32 V N 3.895 123.658 119.914 -0.252 0.000 2.192 32 V HA 0.220 4.337 4.120 -0.005 0.000 0.264 32 V C -0.017 175.974 176.094 -0.173 0.000 1.155 32 V CA -0.141 62.087 62.300 -0.120 0.000 1.005 32 V CB -1.296 30.510 31.823 -0.029 0.000 1.201 32 V HN 0.691 nan 8.190 nan 0.000 0.468 33 F N 1.936 121.878 119.950 -0.012 0.000 2.640 33 F HA 0.158 4.682 4.527 -0.004 0.000 0.329 33 F C 1.570 177.333 175.800 -0.063 0.000 1.224 33 F CA 0.991 58.956 58.000 -0.058 0.000 1.373 33 F CB 0.556 39.523 39.000 -0.054 0.000 1.129 33 F HN 0.493 nan 8.300 nan 0.000 0.610 34 S N -1.551 114.210 115.700 0.102 0.000 2.993 34 S HA 0.355 4.822 4.470 -0.005 0.000 0.257 34 S C 1.115 175.720 174.600 0.008 0.000 0.997 34 S CA -0.075 58.140 58.200 0.026 0.000 1.191 34 S CB 0.158 63.343 63.200 -0.025 0.000 1.143 34 S HN 1.374 nan 8.310 nan 0.000 0.655 35 G N 2.736 111.541 108.800 0.009 0.000 2.249 35 G HA2 -0.416 3.541 3.960 -0.005 0.000 0.269 35 G HA3 -0.416 3.541 3.960 -0.005 0.000 0.269 35 G C 1.295 176.205 174.900 0.016 0.000 0.979 35 G CA 0.917 46.020 45.100 0.004 0.000 0.644 35 G HN 0.436 nan 8.290 nan 0.000 0.546 36 R N -0.018 120.482 120.500 0.000 0.000 2.132 36 R HA -0.027 4.310 4.340 -0.005 0.000 0.233 36 R C 1.447 177.872 176.300 0.208 0.000 1.125 36 R CA 2.128 58.290 56.100 0.104 0.000 0.914 36 R CB -0.754 29.646 30.300 0.166 0.000 0.845 36 R HN 0.863 nan 8.270 nan 0.000 0.431 37 F N -2.018 117.950 119.950 0.031 0.000 2.664 37 F HA 0.426 4.949 4.527 -0.006 0.000 0.317 37 F C -0.365 175.457 175.800 0.037 0.000 1.108 37 F CA -1.438 56.577 58.000 0.025 0.000 0.957 37 F CB 0.750 39.760 39.000 0.015 0.000 1.365 37 F HN -0.142 nan 8.300 nan 0.000 0.475 38 E N 1.361 121.622 120.200 0.101 0.000 2.498 38 E HA 0.011 4.358 4.350 -0.005 0.000 0.252 38 E C -0.698 175.871 176.600 -0.051 0.000 1.025 38 E CA 0.886 57.288 56.400 0.004 0.000 0.938 38 E CB -0.103 29.625 29.700 0.047 0.000 0.947 38 E HN 0.739 nan 8.360 nan 0.000 0.478 39 D N 1.919 122.284 120.400 -0.057 0.000 3.103 39 D HA -0.154 4.483 4.640 -0.005 0.000 0.211 39 D C -0.368 175.770 176.300 -0.270 0.000 1.100 39 D CA 1.209 55.203 54.000 -0.010 0.000 0.961 39 D CB -1.534 39.265 40.800 -0.002 0.000 1.093 39 D HN 0.489 nan 8.370 nan 0.000 0.427 40 S N -0.363 114.946 115.700 -0.651 0.000 2.580 40 S HA 0.653 5.120 4.470 -0.005 0.000 0.274 40 S C 0.856 175.261 174.600 -0.325 0.000 1.329 40 S CA 0.774 58.435 58.200 -0.897 0.000 1.036 40 S CB 2.387 64.692 63.200 -1.491 0.000 0.919 40 S HN 1.138 nan 8.310 nan 0.000 0.515 41 G N 0.705 109.379 108.800 -0.210 0.000 2.422 41 G HA2 0.492 4.449 3.960 -0.005 0.000 0.607 41 G HA3 0.492 4.449 3.960 -0.005 0.000 0.607 41 G C -0.500 174.326 174.900 -0.124 0.000 1.270 41 G CA -0.274 44.746 45.100 -0.133 0.000 0.992 41 G HN 1.796 nan 8.290 nan 0.000 0.499 42 A N -1.571 121.181 122.820 -0.114 0.000 2.437 42 A HA 0.922 5.240 4.320 -0.005 0.000 0.292 42 A C -0.296 177.229 177.584 -0.099 0.000 1.173 42 A CA -0.081 51.907 52.037 -0.082 0.000 0.785 42 A CB 1.771 20.747 19.000 -0.040 0.000 1.351 42 A HN 1.905 nan 8.150 nan 0.000 0.431 43 V N 1.277 121.156 119.914 -0.058 0.000 2.432 43 V HA 0.444 4.561 4.120 -0.005 0.000 0.275 43 V C 1.281 177.362 176.094 -0.022 0.000 1.043 43 V CA 0.470 62.743 62.300 -0.045 0.000 0.925 43 V CB 0.695 32.502 31.823 -0.026 0.000 0.985 43 V HN 1.161 nan 8.190 nan 0.000 0.466 44 A N 4.292 127.116 122.820 0.007 0.000 1.855 44 A HA 0.178 4.495 4.320 -0.005 0.000 0.213 44 A C 1.153 178.724 177.584 -0.022 0.000 1.195 44 A CA 1.670 53.736 52.037 0.048 0.000 0.610 44 A CB 0.087 19.204 19.000 0.195 0.000 0.837 44 A HN 0.758 nan 8.150 nan 0.000 0.444 45 T N -3.609 110.931 114.554 -0.024 0.000 2.739 45 T HA 0.586 4.933 4.350 -0.005 0.000 0.303 45 T C -1.733 172.930 174.700 -0.062 0.000 1.389 45 T CA 0.178 62.231 62.100 -0.077 0.000 1.001 45 T CB 1.360 70.140 68.868 -0.146 0.000 1.436 45 T HN 1.414 nan 8.240 nan 0.000 0.500 46 A N 2.121 124.887 122.820 -0.090 0.000 2.604 46 A HA 0.720 5.037 4.320 -0.005 0.000 0.295 46 A C -0.737 176.751 177.584 -0.160 0.000 1.067 46 A CA -0.822 51.151 52.037 -0.107 0.000 0.683 46 A CB 1.259 20.188 19.000 -0.118 0.000 1.281 46 A HN 1.077 nan 8.150 nan 0.000 0.407 47 N N -0.190 118.400 118.700 -0.184 0.000 2.347 47 N HA 0.235 4.972 4.740 -0.005 0.000 0.253 47 N C 0.276 175.554 175.510 -0.388 0.000 1.274 47 N CA 0.021 52.838 53.050 -0.389 0.000 0.941 47 N CB -0.106 38.115 38.487 -0.444 0.000 1.200 47 N HN 0.571 nan 8.380 nan 0.000 0.514 48 Y N -1.118 118.908 120.300 -0.458 0.000 2.421 48 Y HA -0.062 4.485 4.550 -0.004 0.000 0.292 48 Y C 1.812 177.623 175.900 -0.147 0.000 1.136 48 Y CA 1.092 59.045 58.100 -0.245 0.000 1.255 48 Y CB -0.044 38.277 38.460 -0.231 0.000 0.991 48 Y HN 0.592 nan 8.280 nan 0.000 0.552 49 E N -0.165 120.019 120.200 -0.027 0.000 2.106 49 E HA -0.164 4.183 4.350 -0.005 0.000 0.192 49 E C 2.310 178.986 176.600 0.126 0.000 0.984 49 E CA 1.264 57.689 56.400 0.041 0.000 0.806 49 E CB -0.334 29.381 29.700 0.025 0.000 0.750 49 E HN 0.414 nan 8.360 nan 0.000 0.458 50 A N 0.538 123.382 122.820 0.040 0.000 1.935 50 A HA -0.050 4.267 4.320 -0.005 0.000 0.214 50 A C 1.927 179.572 177.584 0.102 0.000 1.178 50 A CA 0.780 52.869 52.037 0.086 0.000 0.640 50 A CB -0.154 18.814 19.000 -0.054 0.000 0.825 50 A HN 0.035 nan 8.150 nan 0.000 0.447 51 R N 0.018 120.493 120.500 -0.041 0.000 2.193 51 R HA -0.064 4.273 4.340 -0.005 0.000 0.229 51 R C 1.743 178.016 176.300 -0.045 0.000 1.110 51 R CA 1.195 57.245 56.100 -0.084 0.000 0.988 51 R CB -0.230 29.924 30.300 -0.243 0.000 0.871 51 R HN 0.465 nan 8.270 nan 0.000 0.458 52 K N -0.252 120.112 120.400 -0.061 0.000 2.283 52 K HA -0.089 4.228 4.320 -0.005 0.000 0.202 52 K C 1.247 177.639 176.600 -0.346 0.000 1.048 52 K CA 1.131 57.285 56.287 -0.222 0.000 0.948 52 K CB 0.061 32.359 32.500 -0.336 0.000 0.742 52 K HN 0.115 nan 8.250 nan 0.000 0.458 53 F N -1.151 118.785 119.950 -0.024 0.000 2.619 53 F HA 0.163 4.687 4.527 -0.006 0.000 0.293 53 F C 1.461 177.253 175.800 -0.015 0.000 1.119 53 F CA 0.555 58.546 58.000 -0.015 0.000 1.445 53 F CB 1.057 40.050 39.000 -0.012 0.000 1.119 53 F HN 0.119 nan 8.300 nan 0.000 0.573 54 G N -0.301 108.570 108.800 0.119 0.000 2.234 54 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.153 54 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.153 54 G C -0.166 174.757 174.900 0.039 0.000 1.013 54 G CA -0.206 44.927 45.100 0.055 0.000 0.712 54 G HN 0.003 nan 8.290 nan 0.000 0.491 55 V N 3.080 123.021 119.914 0.045 0.000 2.071 55 V HA 0.269 4.386 4.120 -0.005 0.000 0.254 55 V C 1.111 177.188 176.094 -0.027 0.000 1.456 55 V CA 0.259 62.571 62.300 0.019 0.000 1.383 55 V CB -0.635 31.203 31.823 0.024 0.000 1.433 55 V HN 0.570 nan 8.190 nan 0.000 0.499 56 K N 2.014 122.395 120.400 -0.032 0.000 2.155 56 K HA 0.763 5.080 4.320 -0.005 0.000 0.237 56 K C 0.363 176.933 176.600 -0.050 0.000 1.040 56 K CA -0.489 55.763 56.287 -0.058 0.000 0.912 56 K CB 0.622 33.091 32.500 -0.051 0.000 1.137 56 K HN 0.336 nan 8.250 nan 0.000 0.498 57 A N -0.102 122.681 122.820 -0.060 0.000 2.440 57 A HA 0.468 4.786 4.320 -0.005 0.000 0.251 57 A C 1.055 178.620 177.584 -0.033 0.000 1.089 57 A CA 0.517 52.525 52.037 -0.048 0.000 0.779 57 A CB -0.659 18.304 19.000 -0.060 0.000 1.022 57 A HN 0.962 nan 8.150 nan 0.000 0.492 58 G N 1.575 110.360 108.800 -0.024 0.000 2.953 58 G HA2 -0.169 3.789 3.960 -0.005 0.000 0.201 58 G HA3 -0.169 3.789 3.960 -0.005 0.000 0.201 58 G C 0.537 175.429 174.900 -0.013 0.000 1.501 58 G CA 0.091 45.181 45.100 -0.017 0.000 1.094 58 G HN 2.077 nan 8.290 nan 0.000 0.555 59 I N 2.034 122.598 120.570 -0.010 0.000 2.948 59 I HA 0.451 4.618 4.170 -0.005 0.000 0.303 59 I C -2.156 173.959 176.117 -0.004 0.000 1.224 59 I CA -0.929 60.370 61.300 -0.001 0.000 1.442 59 I CB 0.007 38.011 38.000 0.007 0.000 1.328 59 I HN 0.142 nan 8.210 nan 0.000 0.578 60 P HA 0.128 nan 4.420 nan 0.000 0.265 60 P C 0.717 178.012 177.300 -0.009 0.000 1.193 60 P CA 0.129 63.228 63.100 -0.002 0.000 0.765 60 P CB 0.579 32.292 31.700 0.022 0.000 0.823 61 I N 2.649 123.191 120.570 -0.047 0.000 2.399 61 I HA -0.243 3.924 4.170 -0.005 0.000 0.254 61 I C 1.909 177.996 176.117 -0.049 0.000 1.146 61 I CA 1.451 62.712 61.300 -0.065 0.000 1.412 61 I CB -0.354 37.544 38.000 -0.170 0.000 1.076 61 I HN 0.253 nan 8.210 nan 0.000 0.432 62 V N -2.758 117.149 119.914 -0.012 0.000 2.719 62 V HA -0.077 4.041 4.120 -0.005 0.000 0.252 62 V C 2.227 178.329 176.094 0.013 0.000 1.065 62 V CA 1.123 63.429 62.300 0.010 0.000 1.086 62 V CB -0.591 31.282 31.823 0.083 0.000 0.700 62 V HN 0.296 nan 8.190 nan 0.000 0.467 63 E N 1.450 121.664 120.200 0.023 0.000 2.047 63 E HA -0.105 4.243 4.350 -0.005 0.000 0.191 63 E C 2.424 179.049 176.600 0.041 0.000 0.987 63 E CA 1.701 58.119 56.400 0.030 0.000 0.799 63 E CB -0.447 29.271 29.700 0.030 0.000 0.752 63 E HN 0.651 nan 8.360 nan 0.000 0.449 64 A N 1.512 124.370 122.820 0.062 0.000 1.940 64 A HA -0.194 4.123 4.320 -0.005 0.000 0.219 64 A C 2.054 179.731 177.584 0.155 0.000 1.176 64 A CA 1.504 53.621 52.037 0.132 0.000 0.631 64 A CB -0.300 18.835 19.000 0.225 0.000 0.814 64 A HN 0.094 nan 8.150 nan 0.000 0.446 65 K N -0.615 119.793 120.400 0.015 0.000 2.217 65 K HA -0.089 4.228 4.320 -0.005 0.000 0.202 65 K C 2.058 178.647 176.600 -0.017 0.000 1.051 65 K CA 1.253 57.484 56.287 -0.093 0.000 0.952 65 K CB -0.058 32.271 32.500 -0.285 0.000 0.736 65 K HN 0.488 nan 8.250 nan 0.000 0.453 66 K N 1.647 122.046 120.400 -0.001 0.000 1.963 66 K HA -0.119 4.198 4.320 -0.005 0.000 0.216 66 K C 1.963 178.570 176.600 0.012 0.000 1.045 66 K CA 1.320 57.612 56.287 0.007 0.000 0.954 66 K CB -0.232 32.277 32.500 0.014 0.000 0.732 66 K HN -0.054 nan 8.250 nan 0.000 0.442 67 I N 0.497 121.082 120.570 0.024 0.000 2.087 67 I HA -0.275 3.892 4.170 -0.005 0.000 0.240 67 I C 0.773 176.866 176.117 -0.040 0.000 1.054 67 I CA 1.308 62.615 61.300 0.013 0.000 1.311 67 I CB -0.056 37.971 38.000 0.044 0.000 1.024 67 I HN 0.199 nan 8.210 nan 0.000 0.402 68 L N 1.544 122.767 121.223 0.000 0.000 2.599 68 L HA 0.204 4.541 4.340 -0.005 0.000 0.241 68 L C -1.469 175.461 176.870 0.100 0.000 1.207 68 L CA -1.350 53.467 54.840 -0.038 0.000 0.987 68 L CB 0.670 42.676 42.059 -0.088 0.000 1.318 68 L HN -0.017 nan 8.230 nan 0.000 0.458 69 P HA -0.152 nan 4.420 nan 0.000 0.214 69 P C 0.230 177.597 177.300 0.110 0.000 1.163 69 P CA 1.236 64.374 63.100 0.063 0.000 0.883 69 P CB 0.137 31.843 31.700 0.011 0.000 0.788 70 N N 0.458 119.182 118.700 0.041 0.000 3.034 70 N HA 0.416 5.153 4.740 -0.005 0.000 0.265 70 N C -0.280 175.234 175.510 0.006 0.000 1.166 70 N CA 0.017 53.086 53.050 0.032 0.000 1.081 70 N CB -0.194 38.291 38.487 -0.003 0.000 1.378 70 N HN 0.189 nan 8.380 nan 0.000 0.520 71 A N -0.081 122.770 122.820 0.051 0.000 2.552 71 A HA 0.686 5.003 4.320 -0.005 0.000 0.288 71 A C -0.941 176.592 177.584 -0.084 0.000 1.193 71 A CA -0.571 51.411 52.037 -0.090 0.000 0.713 71 A CB 1.075 19.923 19.000 -0.254 0.000 1.305 71 A HN 0.097 nan 8.150 nan 0.000 0.424 72 V N 1.108 120.908 119.914 -0.191 0.000 2.364 72 V HA 0.330 4.447 4.120 -0.005 0.000 0.272 72 V C -1.321 174.628 176.094 -0.242 0.000 1.036 72 V CA 0.000 62.240 62.300 -0.099 0.000 0.880 72 V CB 0.177 31.974 31.823 -0.043 0.000 0.991 72 V HN 0.640 nan 8.190 nan 0.000 0.460 73 Y N 5.723 126.059 120.300 0.061 0.000 2.335 73 Y HA 0.658 5.205 4.550 -0.005 0.000 0.339 73 Y C 0.069 176.059 175.900 0.149 0.000 0.987 73 Y CA -0.401 57.756 58.100 0.096 0.000 1.140 73 Y CB 1.332 39.869 38.460 0.128 0.000 1.173 73 Y HN 0.432 nan 8.280 nan 0.000 0.486 74 L N 6.349 127.715 121.223 0.239 0.000 2.381 74 L HA 0.564 4.901 4.340 -0.005 0.000 0.268 74 L C -2.557 174.491 176.870 0.297 0.000 0.997 74 L CA -2.347 52.632 54.840 0.231 0.000 0.818 74 L CB 2.737 44.880 42.059 0.140 0.000 1.310 74 L HN 0.395 nan 8.230 nan 0.000 0.416 75 P HA 0.117 nan 4.420 nan 0.000 0.287 75 P C -0.590 176.825 177.300 0.192 0.000 1.281 75 P CA -0.512 62.806 63.100 0.362 0.000 0.781 75 P CB 1.095 32.959 31.700 0.273 0.000 0.903 76 M N 4.929 124.631 119.600 0.170 0.000 2.251 76 M HA 0.005 4.482 4.480 -0.005 0.000 0.343 76 M C 0.047 176.317 176.300 -0.051 0.000 1.245 76 M CA 0.833 56.223 55.300 0.150 0.000 1.061 76 M CB 0.122 32.814 32.600 0.152 0.000 1.723 76 M HN 0.265 nan 8.290 nan 0.000 0.449 77 R N 3.951 124.215 120.500 -0.393 0.000 2.868 77 R HA 0.123 4.460 4.340 -0.005 0.000 0.289 77 R C 0.564 176.235 176.300 -1.047 0.000 1.443 77 R CA -0.445 55.249 56.100 -0.678 0.000 1.651 77 R CB 0.331 30.248 30.300 -0.638 0.000 1.242 77 R HN 0.730 nan 8.270 nan 0.000 0.621 78 K N 1.822 121.905 120.400 -0.529 0.000 2.127 78 K HA -0.275 4.042 4.320 -0.005 0.000 0.212 78 K C 0.962 177.391 176.600 -0.285 0.000 1.050 78 K CA 2.199 58.293 56.287 -0.321 0.000 0.929 78 K CB 0.294 32.736 32.500 -0.096 0.000 0.715 78 K HN 0.372 nan 8.250 nan 0.000 0.457 79 E N -0.690 119.351 120.200 -0.266 0.000 2.072 79 E HA -0.114 4.233 4.350 -0.005 0.000 0.191 79 E C 2.022 178.523 176.600 -0.165 0.000 0.985 79 E CA 1.220 57.528 56.400 -0.152 0.000 0.801 79 E CB -0.252 29.377 29.700 -0.119 0.000 0.750 79 E HN 0.042 nan 8.360 nan 0.000 0.452 80 V N 0.768 120.496 119.914 -0.308 0.000 2.343 80 V HA -0.270 3.847 4.120 -0.005 0.000 0.247 80 V C 1.806 177.830 176.094 -0.117 0.000 1.051 80 V CA 1.714 63.870 62.300 -0.240 0.000 1.036 80 V CB -0.535 31.093 31.823 -0.326 0.000 0.654 80 V HN 0.251 nan 8.190 nan 0.000 0.451 81 Y N -0.037 120.184 120.300 -0.131 0.000 2.133 81 Y HA -0.213 4.334 4.550 -0.005 0.000 0.287 81 Y C 2.583 178.535 175.900 0.088 0.000 1.134 81 Y CA 1.192 59.213 58.100 -0.131 0.000 1.133 81 Y CB -1.428 36.801 38.460 -0.385 0.000 0.987 81 Y HN 0.222 nan 8.280 nan 0.000 0.502 82 Q N 0.856 120.781 119.800 0.208 0.000 2.242 82 Q HA -0.259 4.079 4.340 -0.005 0.000 0.211 82 Q C 1.899 178.002 176.000 0.172 0.000 0.992 82 Q CA 2.035 57.957 55.803 0.199 0.000 0.889 82 Q CB -0.351 28.455 28.738 0.112 0.000 0.913 82 Q HN 0.635 nan 8.270 nan 0.000 0.422 83 Q N -1.407 118.467 119.800 0.123 0.000 2.016 83 Q HA -0.080 4.257 4.340 -0.005 0.000 0.200 83 Q C 2.073 178.158 176.000 0.141 0.000 0.978 83 Q CA 1.665 57.530 55.803 0.102 0.000 0.833 83 Q CB -0.004 28.767 28.738 0.056 0.000 0.895 83 Q HN 0.282 nan 8.270 nan 0.000 0.427 84 V N 0.537 120.563 119.914 0.187 0.000 2.594 84 V HA -0.248 3.869 4.120 -0.005 0.000 0.253 84 V C 2.259 178.527 176.094 0.290 0.000 1.069 84 V CA 1.714 64.144 62.300 0.216 0.000 1.082 84 V CB -0.496 31.470 31.823 0.239 0.000 0.680 84 V HN 0.320 nan 8.190 nan 0.000 0.469 85 S N -0.243 115.702 115.700 0.408 0.000 2.343 85 S HA -0.211 4.256 4.470 -0.005 0.000 0.212 85 S C 2.320 177.048 174.600 0.212 0.000 1.033 85 S CA 1.891 60.311 58.200 0.365 0.000 1.004 85 S CB -0.440 62.982 63.200 0.371 0.000 0.977 85 S HN 0.568 nan 8.310 nan 0.000 0.427 86 S N 1.707 117.510 115.700 0.171 0.000 2.425 86 S HA -0.272 4.195 4.470 -0.005 0.000 0.256 86 S C 1.977 176.630 174.600 0.089 0.000 1.101 86 S CA 1.955 60.223 58.200 0.114 0.000 1.188 86 S CB -0.666 62.590 63.200 0.093 0.000 1.085 86 S HN 0.507 nan 8.310 nan 0.000 0.439 87 R N 0.315 120.863 120.500 0.081 0.000 2.080 87 R HA -0.041 4.297 4.340 -0.005 0.000 0.236 87 R C 2.330 178.653 176.300 0.037 0.000 1.137 87 R CA 1.676 57.807 56.100 0.052 0.000 0.943 87 R CB -0.690 29.637 30.300 0.044 0.000 0.846 87 R HN 0.424 nan 8.270 nan 0.000 0.431 88 I N 0.718 121.304 120.570 0.026 0.000 2.423 88 I HA -0.267 3.900 4.170 -0.005 0.000 0.254 88 I C 2.163 178.296 176.117 0.027 0.000 1.151 88 I CA 0.915 62.190 61.300 -0.041 0.000 1.421 88 I CB -0.082 37.785 38.000 -0.222 0.000 1.079 88 I HN 0.179 nan 8.210 nan 0.000 0.431 89 M N -0.472 119.181 119.600 0.088 0.000 2.349 89 M HA -0.079 4.398 4.480 -0.005 0.000 0.266 89 M C 1.796 178.140 176.300 0.074 0.000 1.076 89 M CA 1.277 56.638 55.300 0.101 0.000 1.126 89 M CB -1.278 31.386 32.600 0.106 0.000 1.392 89 M HN 0.194 nan 8.290 nan 0.000 0.440 90 N N 0.544 119.278 118.700 0.057 0.000 2.300 90 N HA 0.043 4.780 4.740 -0.005 0.000 0.179 90 N C 1.845 177.378 175.510 0.038 0.000 1.016 90 N CA 0.777 53.852 53.050 0.042 0.000 0.876 90 N CB -0.176 38.329 38.487 0.031 0.000 0.979 90 N HN 0.317 nan 8.380 nan 0.000 0.432 91 L N 0.605 121.853 121.223 0.042 0.000 1.989 91 L HA -0.138 4.200 4.340 -0.005 0.000 0.211 91 L C 1.973 178.918 176.870 0.124 0.000 1.071 91 L CA 0.988 55.864 54.840 0.059 0.000 0.749 91 L CB -0.551 41.549 42.059 0.068 0.000 0.890 91 L HN 0.134 nan 8.230 nan 0.000 0.431 92 L N -0.573 120.737 121.223 0.146 0.000 2.447 92 L HA -0.184 4.153 4.340 -0.005 0.000 0.225 92 L C 2.605 179.579 176.870 0.173 0.000 1.148 92 L CA 0.850 55.815 54.840 0.207 0.000 0.808 92 L CB -0.550 41.584 42.059 0.126 0.000 0.928 92 L HN 0.262 nan 8.230 nan 0.000 0.448 93 R N -0.254 120.303 120.500 0.095 0.000 2.193 93 R HA -0.073 4.264 4.340 -0.005 0.000 0.213 93 R C 1.894 178.199 176.300 0.009 0.000 1.055 93 R CA 0.529 56.663 56.100 0.057 0.000 0.995 93 R CB -0.092 30.230 30.300 0.036 0.000 0.893 93 R HN 0.384 nan 8.270 nan 0.000 0.459 94 E N 0.206 120.369 120.200 -0.062 0.000 2.204 94 E HA -0.187 4.160 4.350 -0.005 0.000 0.195 94 E C 1.258 177.666 176.600 -0.320 0.000 0.990 94 E CA 1.366 57.619 56.400 -0.244 0.000 0.821 94 E CB -0.082 29.354 29.700 -0.439 0.000 0.750 94 E HN 0.503 nan 8.360 nan 0.000 0.477 95 Y N -0.209 120.098 120.300 0.012 0.000 2.441 95 Y HA 0.205 4.752 4.550 -0.004 0.000 0.288 95 Y C 1.180 177.094 175.900 0.024 0.000 1.118 95 Y CA 0.216 58.325 58.100 0.015 0.000 1.215 95 Y CB 0.782 39.250 38.460 0.013 0.000 1.118 95 Y HN -0.203 nan 8.280 nan 0.000 0.547 96 S N -0.823 114.977 115.700 0.166 0.000 2.543 96 S HA 0.299 4.767 4.470 -0.005 0.000 0.271 96 S C -0.293 174.357 174.600 0.083 0.000 1.148 96 S CA -0.604 57.663 58.200 0.112 0.000 0.914 96 S CB 1.102 64.376 63.200 0.122 0.000 1.096 96 S HN 0.183 nan 8.310 nan 0.000 0.471 97 E N 2.131 122.367 120.200 0.061 0.000 2.299 97 E HA 0.152 4.500 4.350 -0.005 0.000 0.193 97 E C -0.121 176.513 176.600 0.056 0.000 0.998 97 E CA 0.565 56.995 56.400 0.050 0.000 0.851 97 E CB 0.154 29.874 29.700 0.034 0.000 0.795 97 E HN 0.417 nan 8.360 nan 0.000 0.492 98 K N 1.231 121.669 120.400 0.063 0.000 2.183 98 K HA 0.311 4.628 4.320 -0.005 0.000 0.272 98 K C -0.827 175.828 176.600 0.092 0.000 1.113 98 K CA -0.136 56.191 56.287 0.068 0.000 0.949 98 K CB 0.330 32.867 32.500 0.062 0.000 1.365 98 K HN 0.054 nan 8.250 nan 0.000 0.420 99 I N 1.381 122.007 120.570 0.094 0.000 2.533 99 I HA 0.138 4.305 4.170 -0.005 0.000 0.290 99 I C -1.034 175.156 176.117 0.121 0.000 1.056 99 I CA -0.401 60.968 61.300 0.116 0.000 1.057 99 I CB 1.582 39.643 38.000 0.102 0.000 1.240 99 I HN 0.456 nan 8.210 nan 0.000 0.423 100 E N 8.716 129.017 120.200 0.169 0.000 2.256 100 E HA 0.262 4.609 4.350 -0.005 0.000 0.243 100 E C -0.876 175.839 176.600 0.192 0.000 0.925 100 E CA -0.761 55.744 56.400 0.175 0.000 0.748 100 E CB 0.752 30.566 29.700 0.189 0.000 1.206 100 E HN 0.499 nan 8.360 nan 0.000 0.428 101 I N 3.815 124.458 120.570 0.122 0.000 2.752 101 I HA -0.098 4.070 4.170 -0.005 0.000 0.286 101 I C 1.135 177.314 176.117 0.104 0.000 1.180 101 I CA 0.559 61.910 61.300 0.085 0.000 1.404 101 I CB 0.098 38.135 38.000 0.060 0.000 1.389 101 I HN 0.605 nan 8.210 nan 0.000 0.549 102 A N 6.299 129.175 122.820 0.093 0.000 1.896 102 A HA 0.078 4.395 4.320 -0.005 0.000 0.213 102 A C 1.421 179.037 177.584 0.053 0.000 1.306 102 A CA 1.104 53.218 52.037 0.128 0.000 0.626 102 A CB -0.157 18.956 19.000 0.189 0.000 0.994 102 A HN 0.728 nan 8.150 nan 0.000 0.475 103 S N -1.760 113.927 115.700 -0.022 0.000 3.362 103 S HA 0.470 4.937 4.470 -0.005 0.000 0.235 103 S C 1.026 175.586 174.600 -0.066 0.000 1.026 103 S CA 0.247 58.425 58.200 -0.035 0.000 1.257 103 S CB 0.076 63.232 63.200 -0.074 0.000 1.187 103 S HN 0.587 nan 8.310 nan 0.000 0.660 104 I N 0.956 121.486 120.570 -0.067 0.000 3.427 104 I HA 0.161 4.329 4.170 -0.005 0.000 0.288 104 I C 0.962 176.874 176.117 -0.342 0.000 1.249 104 I CA 1.045 62.327 61.300 -0.031 0.000 1.421 104 I CB 0.019 38.145 38.000 0.209 0.000 1.086 104 I HN 0.767 nan 8.210 nan 0.000 0.448 105 D N -0.589 119.420 120.400 -0.650 0.000 2.500 105 D HA 0.097 4.734 4.640 -0.005 0.000 0.218 105 D C 0.036 175.331 176.300 -1.675 0.000 1.140 105 D CA -0.022 53.086 54.000 -1.486 0.000 0.830 105 D CB 0.062 40.279 40.800 -0.972 0.000 1.055 105 D HN 0.333 nan 8.370 nan 0.000 0.512 106 E N 0.089 119.765 120.200 -0.873 0.000 2.210 106 E HA 0.719 5.066 4.350 -0.005 0.000 0.266 106 E C -1.271 175.072 176.600 -0.428 0.000 0.883 106 E CA -1.006 54.986 56.400 -0.679 0.000 0.761 106 E CB 2.333 31.845 29.700 -0.313 0.000 1.156 106 E HN 0.227 nan 8.360 nan 0.000 0.412 107 A N 2.864 125.402 122.820 -0.469 0.000 2.455 107 A HA 0.556 4.874 4.320 -0.005 0.000 0.300 107 A C -1.715 175.807 177.584 -0.103 0.000 1.040 107 A CA -0.620 51.324 52.037 -0.155 0.000 0.697 107 A CB 0.629 19.600 19.000 -0.048 0.000 1.265 107 A HN 0.549 nan 8.150 nan 0.000 0.407 108 Y N 0.656 121.099 120.300 0.238 0.000 2.307 108 Y HA 0.615 5.162 4.550 -0.005 0.000 0.324 108 Y C 0.032 176.030 175.900 0.163 0.000 1.238 108 Y CA -0.098 58.187 58.100 0.307 0.000 1.280 108 Y CB 1.191 39.809 38.460 0.263 0.000 1.248 108 Y HN 0.532 nan 8.280 nan 0.000 0.508 109 L N 2.007 123.427 121.223 0.327 0.000 2.388 109 L HA 0.337 4.674 4.340 -0.005 0.000 0.264 109 L C -0.864 176.120 176.870 0.190 0.000 0.998 109 L CA -0.643 54.322 54.840 0.208 0.000 0.817 109 L CB 1.838 43.986 42.059 0.149 0.000 1.338 109 L HN 0.536 nan 8.230 nan 0.000 0.414 110 D N 2.682 123.166 120.400 0.140 0.000 2.443 110 D HA 0.298 4.935 4.640 -0.005 0.000 0.221 110 D C 0.768 177.127 176.300 0.098 0.000 1.097 110 D CA -0.088 53.979 54.000 0.111 0.000 0.865 110 D CB 1.074 41.923 40.800 0.081 0.000 1.034 110 D HN 0.575 nan 8.370 nan 0.000 0.511 111 I N 0.591 121.222 120.570 0.101 0.000 3.860 111 I HA -0.014 4.153 4.170 -0.005 0.000 0.319 111 I C 1.767 177.922 176.117 0.064 0.000 1.279 111 I CA -0.212 61.140 61.300 0.088 0.000 1.220 111 I CB 0.047 38.103 38.000 0.092 0.000 1.027 111 I HN 0.091 nan 8.210 nan 0.000 0.428 112 S N 1.689 117.422 115.700 0.057 0.000 2.414 112 S HA -0.305 4.162 4.470 -0.005 0.000 0.241 112 S C 1.380 175.991 174.600 0.017 0.000 1.079 112 S CA 2.237 60.454 58.200 0.027 0.000 1.087 112 S CB -0.871 62.344 63.200 0.024 0.000 0.927 112 S HN 0.581 nan 8.310 nan 0.000 0.456 113 D N 0.703 121.120 120.400 0.028 0.000 2.348 113 D HA 0.121 4.758 4.640 -0.005 0.000 0.211 113 D C 1.599 177.916 176.300 0.028 0.000 0.998 113 D CA 0.468 54.482 54.000 0.022 0.000 0.873 113 D CB 0.034 40.848 40.800 0.023 0.000 0.925 113 D HN 0.388 nan 8.370 nan 0.000 0.524 114 K N 0.434 120.858 120.400 0.041 0.000 2.323 114 K HA 0.100 4.417 4.320 -0.005 0.000 0.197 114 K C 1.122 177.749 176.600 0.045 0.000 1.043 114 K CA 0.264 56.581 56.287 0.050 0.000 0.997 114 K CB 0.925 33.472 32.500 0.078 0.000 0.807 114 K HN 0.148 nan 8.250 nan 0.000 0.497 115 V N -3.095 116.839 119.914 0.033 0.000 3.084 115 V HA 0.494 4.612 4.120 -0.005 0.000 0.311 115 V C 0.675 176.767 176.094 -0.003 0.000 1.311 115 V CA -1.077 61.237 62.300 0.024 0.000 1.062 115 V CB 2.214 34.059 31.823 0.037 0.000 1.113 115 V HN -0.155 nan 8.190 nan 0.000 0.468 116 R N -0.278 120.211 120.500 -0.017 0.000 2.444 116 R HA 0.306 4.643 4.340 -0.005 0.000 0.201 116 R C -0.730 175.510 176.300 -0.099 0.000 0.861 116 R CA 0.681 56.753 56.100 -0.047 0.000 1.034 116 R CB 0.577 30.860 30.300 -0.029 0.000 1.347 116 R HN 1.011 nan 8.270 nan 0.000 0.659 117 D N -2.403 117.943 120.400 -0.090 0.000 2.559 117 D HA 0.062 4.700 4.640 -0.005 0.000 0.250 117 D C 0.187 176.439 176.300 -0.080 0.000 1.135 117 D CA -0.755 53.149 54.000 -0.160 0.000 0.955 117 D CB 0.067 40.816 40.800 -0.087 0.000 1.442 117 D HN -0.232 nan 8.370 nan 0.000 0.471 118 Y N -0.191 120.130 120.300 0.035 0.000 2.384 118 Y HA -0.067 4.480 4.550 -0.004 0.000 0.289 118 Y C 2.493 178.439 175.900 0.076 0.000 1.152 118 Y CA 1.099 59.231 58.100 0.053 0.000 1.258 118 Y CB -0.331 38.150 38.460 0.035 0.000 0.979 118 Y HN 0.413 nan 8.280 nan 0.000 0.549 119 R N 0.448 121.053 120.500 0.174 0.000 2.062 119 R HA -0.138 4.199 4.340 -0.005 0.000 0.229 119 R C 1.948 178.343 176.300 0.160 0.000 1.128 119 R CA 1.467 57.649 56.100 0.136 0.000 0.960 119 R CB -0.111 30.230 30.300 0.068 0.000 0.855 119 R HN 0.363 nan 8.270 nan 0.000 0.432 120 E N -0.192 120.073 120.200 0.108 0.000 2.153 120 E HA -0.167 4.181 4.350 -0.005 0.000 0.194 120 E C 1.833 178.498 176.600 0.108 0.000 0.988 120 E CA 1.025 57.480 56.400 0.092 0.000 0.811 120 E CB -0.009 29.722 29.700 0.053 0.000 0.746 120 E HN 0.428 nan 8.360 nan 0.000 0.466 121 A N 0.678 123.580 122.820 0.136 0.000 1.877 121 A HA -0.224 4.093 4.320 -0.005 0.000 0.216 121 A C 1.990 179.662 177.584 0.147 0.000 1.186 121 A CA 1.371 53.496 52.037 0.147 0.000 0.620 121 A CB -0.840 18.292 19.000 0.221 0.000 0.822 121 A HN 0.411 nan 8.150 nan 0.000 0.443 122 Y N 1.416 121.762 120.300 0.076 0.000 2.081 122 Y HA -0.312 4.235 4.550 -0.005 0.000 0.280 122 Y C 2.201 178.113 175.900 0.019 0.000 1.163 122 Y CA 2.424 60.551 58.100 0.045 0.000 1.135 122 Y CB -0.443 38.044 38.460 0.045 0.000 0.970 122 Y HN 0.350 nan 8.280 nan 0.000 0.498 123 N N 0.174 118.951 118.700 0.129 0.000 2.192 123 N HA -0.189 4.548 4.740 -0.005 0.000 0.188 123 N C 1.671 177.147 175.510 -0.056 0.000 1.013 123 N CA 1.365 54.432 53.050 0.028 0.000 0.863 123 N CB -0.579 37.962 38.487 0.091 0.000 0.990 123 N HN 0.424 nan 8.380 nan 0.000 0.430 124 L N 0.301 121.498 121.223 -0.044 0.000 2.007 124 L HA 0.096 4.433 4.340 -0.005 0.000 0.205 124 L C 2.140 178.888 176.870 -0.203 0.000 1.073 124 L CA 1.819 56.605 54.840 -0.089 0.000 0.744 124 L CB -1.262 40.771 42.059 -0.043 0.000 0.898 124 L HN 0.175 nan 8.230 nan 0.000 0.435 125 G N -0.390 108.294 108.800 -0.193 0.000 2.507 125 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.221 125 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.221 125 G C 1.678 176.417 174.900 -0.268 0.000 1.119 125 G CA 1.347 46.308 45.100 -0.231 0.000 0.751 125 G HN 0.421 nan 8.290 nan 0.000 0.574 126 L N -0.386 120.656 121.223 -0.302 0.000 2.056 126 L HA -0.035 4.302 4.340 -0.005 0.000 0.207 126 L C 2.968 179.735 176.870 -0.171 0.000 1.078 126 L CA 1.344 56.025 54.840 -0.264 0.000 0.749 126 L CB -0.298 41.590 42.059 -0.284 0.000 0.901 126 L HN 0.301 nan 8.230 nan 0.000 0.433 127 E N 0.090 120.202 120.200 -0.147 0.000 2.047 127 E HA -0.209 4.138 4.350 -0.005 0.000 0.191 127 E C 2.244 178.758 176.600 -0.144 0.000 0.987 127 E CA 1.129 57.475 56.400 -0.090 0.000 0.799 127 E CB -0.059 29.631 29.700 -0.015 0.000 0.752 127 E HN 0.424 nan 8.360 nan 0.000 0.449 128 I N 1.234 121.601 120.570 -0.338 0.000 2.248 128 I HA -0.342 3.825 4.170 -0.005 0.000 0.248 128 I C 2.276 178.259 176.117 -0.223 0.000 1.107 128 I CA 1.297 62.333 61.300 -0.441 0.000 1.373 128 I CB -0.226 37.426 38.000 -0.580 0.000 1.055 128 I HN 0.075 nan 8.210 nan 0.000 0.418 129 K N 0.405 120.691 120.400 -0.189 0.000 2.025 129 K HA -0.116 4.201 4.320 -0.005 0.000 0.207 129 K C 1.906 178.442 176.600 -0.108 0.000 1.049 129 K CA 1.196 57.395 56.287 -0.147 0.000 0.933 129 K CB -0.128 32.288 32.500 -0.140 0.000 0.714 129 K HN 0.273 nan 8.250 nan 0.000 0.438 130 N N 1.168 119.816 118.700 -0.086 0.000 2.244 130 N HA -0.150 4.587 4.740 -0.005 0.000 0.183 130 N C 1.611 177.103 175.510 -0.030 0.000 1.016 130 N CA 1.063 54.083 53.050 -0.050 0.000 0.866 130 N CB -0.008 38.458 38.487 -0.034 0.000 0.980 130 N HN 0.075 nan 8.380 nan 0.000 0.430 131 K N 1.364 121.755 120.400 -0.015 0.000 2.002 131 K HA 0.064 4.381 4.320 -0.005 0.000 0.209 131 K C 1.954 178.547 176.600 -0.012 0.000 1.048 131 K CA 0.882 57.186 56.287 0.029 0.000 0.930 131 K CB -0.258 32.322 32.500 0.133 0.000 0.714 131 K HN 0.084 nan 8.250 nan 0.000 0.438 132 I N 0.436 120.972 120.570 -0.056 0.000 2.286 132 I HA -0.228 3.939 4.170 -0.005 0.000 0.248 132 I C 2.108 178.171 176.117 -0.089 0.000 1.115 132 I CA 0.611 61.850 61.300 -0.102 0.000 1.392 132 I CB -0.267 37.618 38.000 -0.191 0.000 1.065 132 I HN 0.193 nan 8.210 nan 0.000 0.418 133 L N 0.834 122.011 121.223 -0.076 0.000 2.072 133 L HA -0.143 4.194 4.340 -0.005 0.000 0.205 133 L C 2.327 179.174 176.870 -0.037 0.000 1.079 133 L CA 1.831 56.635 54.840 -0.060 0.000 0.752 133 L CB -0.642 41.385 42.059 -0.054 0.000 0.906 133 L HN 0.163 nan 8.230 nan 0.000 0.436 134 E N -0.826 119.357 120.200 -0.028 0.000 2.072 134 E HA -0.198 4.149 4.350 -0.005 0.000 0.191 134 E C 1.822 178.413 176.600 -0.014 0.000 0.985 134 E CA 0.836 57.226 56.400 -0.016 0.000 0.801 134 E CB 0.050 29.746 29.700 -0.008 0.000 0.750 134 E HN 0.203 nan 8.360 nan 0.000 0.452 135 K N 0.242 120.631 120.400 -0.019 0.000 2.284 135 K HA -0.000 4.317 4.320 -0.005 0.000 0.198 135 K C 1.233 177.822 176.600 -0.018 0.000 1.048 135 K CA 0.758 57.037 56.287 -0.015 0.000 0.987 135 K CB 0.611 33.105 32.500 -0.011 0.000 0.800 135 K HN 0.017 nan 8.250 nan 0.000 0.486 136 E N -0.004 120.176 120.200 -0.033 0.000 2.606 136 E HA 0.080 4.427 4.350 -0.005 0.000 0.224 136 E C -0.299 176.284 176.600 -0.029 0.000 0.930 136 E CA -0.044 56.338 56.400 -0.030 0.000 1.125 136 E CB 0.854 30.524 29.700 -0.050 0.000 1.123 136 E HN 0.058 nan 8.360 nan 0.000 0.522 137 K N 0.613 120.993 120.400 -0.034 0.000 3.281 137 K HA -0.157 4.161 4.320 -0.005 0.000 0.295 137 K C -0.009 176.570 176.600 -0.036 0.000 1.233 137 K CA 0.609 56.881 56.287 -0.025 0.000 0.866 137 K CB -1.565 30.930 32.500 -0.007 0.000 1.265 137 K HN 0.141 nan 8.250 nan 0.000 0.482 138 I N 2.085 122.614 120.570 -0.068 0.000 2.339 138 I HA 0.093 4.261 4.170 -0.005 0.000 0.290 138 I C 1.306 177.349 176.117 -0.124 0.000 0.994 138 I CA -0.361 60.882 61.300 -0.095 0.000 1.191 138 I CB 1.328 39.253 38.000 -0.125 0.000 1.343 138 I HN 0.115 nan 8.210 nan 0.000 0.458 139 T N 5.129 119.617 114.554 -0.109 0.000 2.913 139 T HA 0.602 4.950 4.350 -0.005 0.000 0.297 139 T C 0.123 174.755 174.700 -0.113 0.000 1.029 139 T CA -0.401 61.640 62.100 -0.099 0.000 1.104 139 T CB 1.363 70.194 68.868 -0.061 0.000 0.964 139 T HN 0.458 nan 8.240 nan 0.000 0.532 140 V N -0.043 119.813 119.914 -0.097 0.000 3.119 140 V HA 0.911 5.029 4.120 -0.005 0.000 0.311 140 V C -0.410 175.659 176.094 -0.042 0.000 1.259 140 V CA -1.125 61.141 62.300 -0.057 0.000 1.067 140 V CB 1.694 33.460 31.823 -0.095 0.000 1.123 140 V HN 1.034 nan 8.190 nan 0.000 0.463 141 T N 0.786 115.321 114.554 -0.033 0.000 2.881 141 T HA 0.650 4.997 4.350 -0.005 0.000 0.291 141 T C -0.703 173.964 174.700 -0.056 0.000 0.990 141 T CA -0.331 61.749 62.100 -0.033 0.000 0.976 141 T CB 1.361 70.231 68.868 0.004 0.000 0.970 141 T HN 0.710 nan 8.240 nan 0.000 0.438 142 V N 2.560 122.447 119.914 -0.045 0.000 2.427 142 V HA 0.818 4.935 4.120 -0.005 0.000 0.286 142 V C 0.656 176.777 176.094 0.045 0.000 1.034 142 V CA -0.569 61.709 62.300 -0.038 0.000 0.893 142 V CB 1.683 33.461 31.823 -0.076 0.000 0.982 142 V HN 1.053 nan 8.190 nan 0.000 0.452 143 G N 4.781 113.659 108.800 0.130 0.000 2.626 143 G HA2 0.751 4.708 3.960 -0.005 0.000 0.304 143 G HA3 0.751 4.708 3.960 -0.005 0.000 0.304 143 G C -1.152 173.861 174.900 0.189 0.000 1.385 143 G CA -0.414 44.794 45.100 0.179 0.000 0.957 143 G HN 0.584 nan 8.290 nan 0.000 0.504 144 I N 1.563 122.212 120.570 0.131 0.000 2.509 144 I HA 0.718 4.885 4.170 -0.005 0.000 0.293 144 I C 0.113 176.262 176.117 0.054 0.000 1.020 144 I CA -0.533 60.847 61.300 0.132 0.000 1.088 144 I CB 2.312 40.396 38.000 0.140 0.000 1.267 144 I HN 0.578 nan 8.210 nan 0.000 0.430 145 S N 3.331 119.099 115.700 0.113 0.000 2.669 145 S HA 0.219 4.686 4.470 -0.005 0.000 0.266 145 S C 0.186 174.924 174.600 0.230 0.000 1.149 145 S CA -0.611 57.613 58.200 0.040 0.000 0.842 145 S CB 1.125 64.362 63.200 0.061 0.000 1.160 145 S HN 0.737 nan 8.310 nan 0.000 0.487 146 K N 0.739 121.272 120.400 0.221 0.000 2.283 146 K HA 0.064 4.381 4.320 -0.005 0.000 0.202 146 K C 0.371 177.091 176.600 0.200 0.000 1.048 146 K CA 1.532 57.970 56.287 0.253 0.000 0.948 146 K CB -0.602 32.016 32.500 0.197 0.000 0.742 146 K HN 0.564 nan 8.250 nan 0.000 0.458 147 N N -1.190 117.646 118.700 0.226 0.000 2.710 147 N HA 0.154 4.892 4.740 -0.005 0.000 0.257 147 N C -0.477 175.142 175.510 0.182 0.000 1.327 147 N CA -1.070 52.097 53.050 0.196 0.000 0.861 147 N CB 1.366 39.991 38.487 0.230 0.000 1.532 147 N HN -0.199 nan 8.380 nan 0.000 0.499 148 K N -0.198 120.235 120.400 0.055 0.000 2.071 148 K HA -0.234 4.084 4.320 -0.005 0.000 0.217 148 K C 1.340 177.950 176.600 0.017 0.000 1.054 148 K CA 2.475 58.708 56.287 -0.091 0.000 0.937 148 K CB -0.719 31.428 32.500 -0.589 0.000 0.719 148 K HN 0.404 nan 8.250 nan 0.000 0.454 149 V N 0.830 120.718 119.914 -0.043 0.000 2.219 149 V HA -0.260 3.857 4.120 -0.005 0.000 0.248 149 V C 2.172 178.138 176.094 -0.214 0.000 1.053 149 V CA 2.076 64.243 62.300 -0.223 0.000 1.009 149 V CB -0.660 30.818 31.823 -0.574 0.000 0.636 149 V HN 0.166 nan 8.190 nan 0.000 0.445 150 F N 0.561 120.484 119.950 -0.046 0.000 2.293 150 F HA -0.020 4.505 4.527 -0.004 0.000 0.300 150 F C 2.312 178.100 175.800 -0.020 0.000 1.086 150 F CA 1.006 58.981 58.000 -0.041 0.000 1.375 150 F CB -0.911 38.069 39.000 -0.034 0.000 1.045 150 F HN 0.074 nan 8.300 nan 0.000 0.516 151 A N 0.188 123.111 122.820 0.171 0.000 1.855 151 A HA -0.227 4.090 4.320 -0.005 0.000 0.215 151 A C 2.260 179.841 177.584 -0.005 0.000 1.191 151 A CA 1.766 53.884 52.037 0.135 0.000 0.613 151 A CB -0.764 18.369 19.000 0.222 0.000 0.829 151 A HN 0.315 nan 8.150 nan 0.000 0.442 152 K N -0.297 119.929 120.400 -0.290 0.000 2.152 152 K HA -0.126 4.191 4.320 -0.005 0.000 0.206 152 K C 1.715 178.245 176.600 -0.117 0.000 1.048 152 K CA 1.656 57.639 56.287 -0.507 0.000 0.933 152 K CB -0.337 31.796 32.500 -0.612 0.000 0.721 152 K HN 0.535 nan 8.250 nan 0.000 0.447 153 I N 0.608 121.141 120.570 -0.061 0.000 2.286 153 I HA -0.183 3.984 4.170 -0.005 0.000 0.245 153 I C 2.412 178.562 176.117 0.056 0.000 1.104 153 I CA 0.986 62.285 61.300 -0.001 0.000 1.397 153 I CB -0.272 37.728 38.000 -0.000 0.000 1.072 153 I HN 0.217 nan 8.210 nan 0.000 0.417 154 A N 0.675 123.546 122.820 0.085 0.000 1.969 154 A HA -0.075 4.242 4.320 -0.005 0.000 0.218 154 A C 2.488 180.127 177.584 0.092 0.000 1.169 154 A CA 1.687 53.775 52.037 0.085 0.000 0.635 154 A CB -0.614 18.437 19.000 0.084 0.000 0.810 154 A HN 0.420 nan 8.150 nan 0.000 0.445 155 A N -0.182 122.715 122.820 0.128 0.000 1.872 155 A HA -0.096 4.221 4.320 -0.005 0.000 0.214 155 A C 1.702 179.348 177.584 0.103 0.000 1.187 155 A CA 1.528 53.651 52.037 0.143 0.000 0.614 155 A CB -0.509 18.650 19.000 0.264 0.000 0.826 155 A HN 0.368 nan 8.150 nan 0.000 0.442 156 D N -0.788 119.667 120.400 0.092 0.000 2.354 156 D HA -0.106 4.532 4.640 -0.005 0.000 0.216 156 D C 1.700 178.034 176.300 0.058 0.000 0.970 156 D CA 0.986 55.028 54.000 0.070 0.000 0.905 156 D CB -0.133 40.694 40.800 0.046 0.000 0.903 156 D HN 0.483 nan 8.370 nan 0.000 0.508 157 M N -0.677 118.956 119.600 0.054 0.000 2.466 157 M HA 0.060 4.538 4.480 -0.005 0.000 0.265 157 M C 1.925 178.248 176.300 0.037 0.000 1.122 157 M CA 0.528 55.854 55.300 0.042 0.000 1.157 157 M CB 0.429 33.053 32.600 0.040 0.000 1.352 157 M HN -0.061 nan 8.290 nan 0.000 0.464 158 A N -0.011 122.835 122.820 0.043 0.000 2.081 158 A HA 0.064 4.382 4.320 -0.005 0.000 0.214 158 A C 0.754 178.349 177.584 0.018 0.000 1.158 158 A CA 0.205 52.262 52.037 0.032 0.000 0.724 158 A CB -0.202 18.822 19.000 0.040 0.000 0.826 158 A HN 0.272 nan 8.150 nan 0.000 0.463 159 K N 1.245 121.666 120.400 0.034 0.000 2.561 159 K HA 0.125 4.442 4.320 -0.005 0.000 0.280 159 K C -2.281 174.299 176.600 -0.034 0.000 0.975 159 K CA -0.528 55.777 56.287 0.030 0.000 1.024 159 K CB 0.162 32.719 32.500 0.096 0.000 0.883 159 K HN 0.337 nan 8.250 nan 0.000 0.496 160 P HA 0.124 nan 4.420 nan 0.000 0.286 160 P C -0.607 176.651 177.300 -0.071 0.000 1.292 160 P CA -0.536 62.501 63.100 -0.106 0.000 0.842 160 P CB 0.586 32.104 31.700 -0.304 0.000 1.207 161 N N -1.558 117.120 118.700 -0.036 0.000 2.686 161 N HA -0.149 4.588 4.740 -0.005 0.000 0.249 161 N C 0.256 175.747 175.510 -0.032 0.000 1.082 161 N CA 1.221 54.250 53.050 -0.035 0.000 0.725 161 N CB -1.381 37.088 38.487 -0.031 0.000 1.009 161 N HN 0.721 nan 8.380 nan 0.000 0.545 162 G N -0.414 108.372 108.800 -0.022 0.000 2.535 162 G HA2 0.655 4.613 3.960 -0.005 0.000 0.303 162 G HA3 0.655 4.613 3.960 -0.005 0.000 0.303 162 G C -0.425 174.467 174.900 -0.012 0.000 1.237 162 G CA -0.170 44.926 45.100 -0.008 0.000 0.986 162 G HN 0.511 nan 8.290 nan 0.000 0.494 163 I N -1.192 119.386 120.570 0.014 0.000 2.649 163 I HA 0.647 4.814 4.170 -0.005 0.000 0.289 163 I C -1.092 175.086 176.117 0.102 0.000 1.222 163 I CA -0.806 60.501 61.300 0.011 0.000 1.046 163 I CB 2.140 40.082 38.000 -0.097 0.000 1.272 163 I HN 0.526 nan 8.210 nan 0.000 0.425 164 K N 6.192 126.654 120.400 0.103 0.000 2.553 164 K HA 0.709 5.026 4.320 -0.005 0.000 0.250 164 K C -2.146 174.509 176.600 0.092 0.000 0.953 164 K CA -0.613 55.740 56.287 0.110 0.000 0.800 164 K CB 2.075 34.615 32.500 0.068 0.000 1.243 164 K HN 0.449 nan 8.250 nan 0.000 0.435 165 V N 5.947 125.906 119.914 0.075 0.000 2.439 165 V HA 0.431 4.548 4.120 -0.005 0.000 0.282 165 V C -0.142 175.875 176.094 -0.130 0.000 1.039 165 V CA -0.566 61.716 62.300 -0.030 0.000 0.913 165 V CB 1.320 33.128 31.823 -0.025 0.000 0.983 165 V HN 0.714 nan 8.190 nan 0.000 0.460 166 I N 5.807 126.247 120.570 -0.216 0.000 2.390 166 I HA 0.327 4.495 4.170 -0.005 0.000 0.283 166 I C -0.361 175.473 176.117 -0.471 0.000 1.016 166 I CA -0.552 60.601 61.300 -0.244 0.000 1.151 166 I CB 1.336 39.257 38.000 -0.132 0.000 1.293 166 I HN 0.698 nan 8.210 nan 0.000 0.458 167 D N 4.853 124.987 120.400 -0.443 0.000 2.332 167 D HA 0.115 4.752 4.640 -0.005 0.000 0.252 167 D C 0.560 176.749 176.300 -0.186 0.000 1.050 167 D CA -0.484 53.243 54.000 -0.456 0.000 0.970 167 D CB 1.183 41.866 40.800 -0.195 0.000 1.141 167 D HN 0.353 nan 8.370 nan 0.000 0.485 168 D N 0.439 120.829 120.400 -0.015 0.000 2.248 168 D HA -0.246 4.391 4.640 -0.005 0.000 0.189 168 D C 1.510 177.759 176.300 -0.085 0.000 1.011 168 D CA 1.691 55.671 54.000 -0.032 0.000 0.868 168 D CB 0.129 40.954 40.800 0.041 0.000 0.931 168 D HN 0.537 nan 8.370 nan 0.000 0.449 169 E N 0.503 120.668 120.200 -0.059 0.000 2.047 169 E HA -0.173 4.175 4.350 -0.005 0.000 0.191 169 E C 2.119 178.667 176.600 -0.087 0.000 0.987 169 E CA 0.751 57.115 56.400 -0.060 0.000 0.799 169 E CB -0.382 29.296 29.700 -0.037 0.000 0.752 169 E HN 0.414 nan 8.360 nan 0.000 0.449 170 E N 1.136 121.273 120.200 -0.106 0.000 2.209 170 E HA -0.129 4.218 4.350 -0.005 0.000 0.196 170 E C 1.939 178.448 176.600 -0.153 0.000 0.993 170 E CA 0.846 57.179 56.400 -0.112 0.000 0.819 170 E CB 0.034 29.664 29.700 -0.116 0.000 0.745 170 E HN 0.025 nan 8.360 nan 0.000 0.477 171 V N 1.295 121.068 119.914 -0.235 0.000 2.323 171 V HA -0.226 3.891 4.120 -0.005 0.000 0.244 171 V C 2.200 178.153 176.094 -0.236 0.000 1.041 171 V CA 1.913 63.978 62.300 -0.391 0.000 1.025 171 V CB -0.605 30.858 31.823 -0.599 0.000 0.656 171 V HN 0.233 nan 8.190 nan 0.000 0.451 172 K N 0.627 120.935 120.400 -0.153 0.000 2.089 172 K HA -0.265 4.052 4.320 -0.005 0.000 0.210 172 K C 2.196 178.762 176.600 -0.057 0.000 1.048 172 K CA 1.749 57.986 56.287 -0.083 0.000 0.926 172 K CB -0.507 31.958 32.500 -0.058 0.000 0.714 172 K HN 0.365 nan 8.250 nan 0.000 0.448 173 R N 0.802 121.266 120.500 -0.062 0.000 2.075 173 R HA 0.014 4.351 4.340 -0.005 0.000 0.232 173 R C 2.542 178.833 176.300 -0.014 0.000 1.126 173 R CA 0.835 56.914 56.100 -0.035 0.000 0.963 173 R CB -0.103 30.173 30.300 -0.039 0.000 0.858 173 R HN 0.129 nan 8.270 nan 0.000 0.435 174 L N -0.008 121.210 121.223 -0.010 0.000 2.072 174 L HA -0.128 4.209 4.340 -0.005 0.000 0.205 174 L C 2.340 179.249 176.870 0.065 0.000 1.079 174 L CA 0.948 55.813 54.840 0.042 0.000 0.752 174 L CB -0.417 41.700 42.059 0.095 0.000 0.906 174 L HN 0.209 nan 8.230 nan 0.000 0.436 175 I N -0.004 120.611 120.570 0.075 0.000 2.181 175 I HA -0.401 3.767 4.170 -0.005 0.000 0.247 175 I C 2.792 178.932 176.117 0.038 0.000 1.081 175 I CA 1.647 62.992 61.300 0.074 0.000 1.340 175 I CB -0.233 37.802 38.000 0.059 0.000 1.036 175 I HN 0.221 nan 8.210 nan 0.000 0.417 176 R N -0.538 119.975 120.500 0.022 0.000 2.119 176 R HA -0.100 4.237 4.340 -0.005 0.000 0.222 176 R C 2.043 178.351 176.300 0.014 0.000 1.088 176 R CA 1.174 57.282 56.100 0.013 0.000 0.984 176 R CB 0.012 30.315 30.300 0.004 0.000 0.884 176 R HN 0.405 nan 8.270 nan 0.000 0.447 177 E N -0.399 119.811 120.200 0.017 0.000 2.391 177 E HA 0.065 4.412 4.350 -0.005 0.000 0.206 177 E C -0.344 176.267 176.600 0.018 0.000 0.851 177 E CA -0.283 56.125 56.400 0.014 0.000 1.059 177 E CB 0.477 30.181 29.700 0.008 0.000 1.065 177 E HN -0.065 nan 8.360 nan 0.000 0.512 178 L N 2.778 124.018 121.223 0.029 0.000 2.559 178 L HA 0.034 4.371 4.340 -0.005 0.000 0.274 178 L C -0.390 176.491 176.870 0.019 0.000 1.205 178 L CA 0.367 55.224 54.840 0.030 0.000 0.907 178 L CB 0.676 42.765 42.059 0.051 0.000 1.153 178 L HN -0.032 nan 8.230 nan 0.000 0.490 179 D N 3.779 124.187 120.400 0.012 0.000 2.434 179 D HA -0.072 4.566 4.640 -0.005 0.000 0.252 179 D C 1.307 177.609 176.300 0.002 0.000 1.185 179 D CA 0.104 54.108 54.000 0.007 0.000 0.886 179 D CB 0.579 41.382 40.800 0.005 0.000 1.148 179 D HN 0.581 nan 8.370 nan 0.000 0.483 180 I N 4.550 125.121 120.570 0.002 0.000 2.229 180 I HA -0.279 3.889 4.170 -0.005 0.000 0.250 180 I C 1.819 177.932 176.117 -0.008 0.000 1.096 180 I CA 1.830 63.129 61.300 -0.002 0.000 1.358 180 I CB -0.266 37.735 38.000 0.002 0.000 1.047 180 I HN 0.570 nan 8.210 nan 0.000 0.422 181 A N -0.912 121.903 122.820 -0.007 0.000 2.261 181 A HA -0.031 4.286 4.320 -0.005 0.000 0.208 181 A C 1.392 178.968 177.584 -0.014 0.000 1.223 181 A CA 1.013 53.044 52.037 -0.012 0.000 0.833 181 A CB -0.741 18.253 19.000 -0.010 0.000 0.830 181 A HN 0.568 nan 8.150 nan 0.000 0.483 182 D N -0.617 119.774 120.400 -0.015 0.000 2.469 182 D HA 0.154 4.791 4.640 -0.005 0.000 0.213 182 D C -0.315 175.965 176.300 -0.032 0.000 1.135 182 D CA 0.137 54.128 54.000 -0.016 0.000 0.834 182 D CB 0.838 41.634 40.800 -0.006 0.000 1.009 182 D HN 0.154 nan 8.370 nan 0.000 0.507 183 V N 3.134 123.024 119.914 -0.040 0.000 2.530 183 V HA 0.156 4.273 4.120 -0.005 0.000 0.282 183 V C -2.116 173.948 176.094 -0.050 0.000 1.048 183 V CA -1.378 60.885 62.300 -0.062 0.000 0.997 183 V CB 1.096 32.893 31.823 -0.044 0.000 0.987 183 V HN -0.094 nan 8.190 nan 0.000 0.477 184 P HA 0.319 nan 4.420 nan 0.000 0.267 184 P C 0.832 178.090 177.300 -0.071 0.000 1.209 184 P CA 0.919 63.987 63.100 -0.052 0.000 0.763 184 P CB 0.706 32.377 31.700 -0.050 0.000 0.816 185 G N 2.675 111.403 108.800 -0.120 0.000 2.211 185 G HA2 -0.150 3.808 3.960 -0.005 0.000 0.201 185 G HA3 -0.150 3.808 3.960 -0.005 0.000 0.201 185 G C -0.193 174.616 174.900 -0.152 0.000 0.997 185 G CA -0.541 44.427 45.100 -0.221 0.000 0.652 185 G HN 0.444 nan 8.290 nan 0.000 0.500 186 I N 2.599 123.117 120.570 -0.088 0.000 2.328 186 I HA 0.599 4.766 4.170 -0.005 0.000 0.287 186 I C 1.127 177.215 176.117 -0.047 0.000 1.012 186 I CA -0.839 60.425 61.300 -0.060 0.000 1.195 186 I CB 0.252 38.230 38.000 -0.036 0.000 1.350 186 I HN 0.152 nan 8.210 nan 0.000 0.464 187 G N 4.419 113.191 108.800 -0.046 0.000 2.537 187 G HA2 0.233 4.191 3.960 -0.005 0.000 0.297 187 G HA3 0.233 4.191 3.960 -0.005 0.000 0.297 187 G C 0.570 175.454 174.900 -0.028 0.000 1.310 187 G CA -0.464 44.614 45.100 -0.036 0.000 1.027 187 G HN 0.607 nan 8.290 nan 0.000 0.505 188 N N -0.972 117.715 118.700 -0.023 0.000 2.188 188 N HA -0.102 4.635 4.740 -0.005 0.000 0.184 188 N C 2.184 177.684 175.510 -0.018 0.000 1.018 188 N CA 0.489 53.528 53.050 -0.018 0.000 0.858 188 N CB -0.004 38.474 38.487 -0.015 0.000 0.989 188 N HN 0.313 nan 8.380 nan 0.000 0.426 189 I N 0.680 121.238 120.570 -0.020 0.000 2.142 189 I HA -0.204 3.964 4.170 -0.005 0.000 0.240 189 I C 1.926 178.031 176.117 -0.020 0.000 1.078 189 I CA 1.534 62.822 61.300 -0.020 0.000 1.343 189 I CB -1.429 36.557 38.000 -0.022 0.000 1.046 189 I HN 0.178 nan 8.210 nan 0.000 0.405 190 T N 1.286 115.825 114.554 -0.024 0.000 2.857 190 T HA 0.006 4.354 4.350 -0.005 0.000 0.266 190 T C 1.782 176.471 174.700 -0.018 0.000 1.048 190 T CA 1.161 63.247 62.100 -0.023 0.000 1.139 190 T CB -0.232 68.617 68.868 -0.033 0.000 0.874 190 T HN 0.424 nan 8.240 nan 0.000 0.455 191 A N 0.649 123.459 122.820 -0.018 0.000 2.255 191 A HA 0.083 4.400 4.320 -0.005 0.000 0.206 191 A C 1.969 179.547 177.584 -0.010 0.000 1.193 191 A CA 0.971 53.000 52.037 -0.013 0.000 0.794 191 A CB -0.301 18.691 19.000 -0.014 0.000 0.794 191 A HN 0.349 nan 8.150 nan 0.000 0.481 192 E N -0.540 119.654 120.200 -0.011 0.000 2.364 192 E HA 0.152 4.499 4.350 -0.005 0.000 0.203 192 E C 1.677 178.272 176.600 -0.009 0.000 0.888 192 E CA 0.755 57.149 56.400 -0.009 0.000 0.989 192 E CB 0.122 29.816 29.700 -0.011 0.000 0.985 192 E HN 0.462 nan 8.360 nan 0.000 0.499 193 K N -0.087 120.307 120.400 -0.010 0.000 2.243 193 K HA 0.138 4.456 4.320 -0.005 0.000 0.201 193 K C 1.855 178.452 176.600 -0.006 0.000 1.051 193 K CA 0.475 56.756 56.287 -0.009 0.000 0.970 193 K CB 0.116 32.609 32.500 -0.012 0.000 0.755 193 K HN 0.078 nan 8.250 nan 0.000 0.465 194 L N 1.403 122.624 121.223 -0.004 0.000 2.079 194 L HA -0.219 4.119 4.340 -0.005 0.000 0.210 194 L C 1.978 178.848 176.870 0.001 0.000 1.081 194 L CA 1.252 56.092 54.840 -0.000 0.000 0.752 194 L CB -0.337 41.722 42.059 0.001 0.000 0.896 194 L HN 0.151 nan 8.230 nan 0.000 0.433 195 K N -0.248 120.151 120.400 -0.001 0.000 2.217 195 K HA -0.091 4.226 4.320 -0.005 0.000 0.202 195 K C 1.811 178.411 176.600 -0.001 0.000 1.051 195 K CA 0.659 56.946 56.287 -0.001 0.000 0.952 195 K CB -0.206 32.293 32.500 -0.002 0.000 0.736 195 K HN 0.265 nan 8.250 nan 0.000 0.453 196 K N 1.042 121.440 120.400 -0.003 0.000 2.283 196 K HA 0.010 4.327 4.320 -0.005 0.000 0.202 196 K C 2.077 178.676 176.600 -0.002 0.000 1.048 196 K CA 0.734 57.019 56.287 -0.004 0.000 0.948 196 K CB 0.023 32.519 32.500 -0.006 0.000 0.742 196 K HN 0.228 nan 8.250 nan 0.000 0.458 197 L N -1.655 119.568 121.223 -0.000 0.000 2.388 197 L HA 0.118 4.455 4.340 -0.005 0.000 0.209 197 L C 1.512 178.384 176.870 0.004 0.000 1.061 197 L CA 0.832 55.673 54.840 0.002 0.000 0.834 197 L CB 0.238 42.299 42.059 0.004 0.000 1.029 197 L HN 0.365 nan 8.230 nan 0.000 0.473 198 G N 0.066 108.868 108.800 0.004 0.000 2.421 198 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.188 198 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.188 198 G C 0.300 175.204 174.900 0.007 0.000 1.001 198 G CA -0.556 44.547 45.100 0.005 0.000 0.693 198 G HN 0.106 nan 8.290 nan 0.000 0.479 199 I N 2.787 123.363 120.570 0.009 0.000 2.705 199 I HA 0.090 4.258 4.170 -0.005 0.000 0.291 199 I C 0.884 177.006 176.117 0.008 0.000 1.146 199 I CA 0.114 61.421 61.300 0.011 0.000 1.383 199 I CB 0.206 38.215 38.000 0.015 0.000 1.454 199 I HN 0.104 nan 8.210 nan 0.000 0.581 200 N N 3.991 122.695 118.700 0.008 0.000 2.317 200 N HA 0.097 4.834 4.740 -0.005 0.000 0.199 200 N C 0.202 175.716 175.510 0.007 0.000 1.145 200 N CA 0.292 53.345 53.050 0.006 0.000 0.882 200 N CB 0.576 39.066 38.487 0.004 0.000 1.113 200 N HN 0.330 nan 8.380 nan 0.000 0.486 201 K N 1.430 121.836 120.400 0.010 0.000 2.130 201 K HA 0.219 4.536 4.320 -0.005 0.000 0.268 201 K C 1.158 177.766 176.600 0.014 0.000 0.983 201 K CA -0.452 55.842 56.287 0.012 0.000 0.893 201 K CB 1.752 34.260 32.500 0.013 0.000 1.066 201 K HN -0.069 nan 8.250 nan 0.000 0.450 202 L N 2.336 123.569 121.223 0.015 0.000 2.351 202 L HA -0.167 4.170 4.340 -0.005 0.000 0.220 202 L C 1.634 178.515 176.870 0.018 0.000 1.127 202 L CA 1.366 56.214 54.840 0.013 0.000 0.786 202 L CB 0.104 42.172 42.059 0.015 0.000 0.914 202 L HN 0.352 nan 8.230 nan 0.000 0.443 203 V N -1.121 118.805 119.914 0.021 0.000 2.992 203 V HA -0.123 3.994 4.120 -0.005 0.000 0.250 203 V C 1.793 177.898 176.094 0.019 0.000 1.090 203 V CA 1.016 63.329 62.300 0.021 0.000 1.101 203 V CB 0.090 31.925 31.823 0.019 0.000 0.743 203 V HN 0.350 nan 8.190 nan 0.000 0.468 204 D N 0.961 121.372 120.400 0.018 0.000 2.149 204 D HA -0.222 4.415 4.640 -0.005 0.000 0.194 204 D C 2.364 178.677 176.300 0.023 0.000 1.001 204 D CA 2.204 56.215 54.000 0.018 0.000 0.849 204 D CB -0.620 40.189 40.800 0.015 0.000 0.939 204 D HN 0.690 nan 8.370 nan 0.000 0.449 205 T N -0.448 114.123 114.554 0.027 0.000 2.701 205 T HA -0.267 4.080 4.350 -0.005 0.000 0.265 205 T C 2.088 176.813 174.700 0.042 0.000 1.032 205 T CA 1.418 63.540 62.100 0.038 0.000 1.158 205 T CB -0.861 68.033 68.868 0.042 0.000 0.854 205 T HN 0.255 nan 8.240 nan 0.000 0.463 206 L N 0.473 121.716 121.223 0.033 0.000 2.376 206 L HA 0.088 4.425 4.340 -0.005 0.000 0.219 206 L C 2.913 179.801 176.870 0.029 0.000 1.133 206 L CA 0.814 55.673 54.840 0.031 0.000 0.816 206 L CB -0.432 41.640 42.059 0.021 0.000 0.933 206 L HN 0.286 nan 8.230 nan 0.000 0.449 207 S N -0.589 115.127 115.700 0.026 0.000 2.496 207 S HA 0.153 4.620 4.470 -0.005 0.000 0.224 207 S C 0.988 175.604 174.600 0.027 0.000 0.996 207 S CA 0.056 58.270 58.200 0.023 0.000 0.927 207 S CB 0.152 63.362 63.200 0.017 0.000 0.774 207 S HN 0.171 nan 8.310 nan 0.000 0.524 208 I N 0.677 121.267 120.570 0.033 0.000 3.244 208 I HA 0.229 4.396 4.170 -0.005 0.000 0.314 208 I C 0.933 177.083 176.117 0.055 0.000 1.043 208 I CA -0.594 60.728 61.300 0.037 0.000 1.099 208 I CB 0.976 38.997 38.000 0.035 0.000 1.449 208 I HN 0.125 nan 8.210 nan 0.000 0.625 209 E N 0.972 121.207 120.200 0.060 0.000 4.126 209 E HA -0.027 4.321 4.350 -0.005 0.000 0.314 209 E C 0.075 176.775 176.600 0.167 0.000 1.438 209 E CA -0.150 56.306 56.400 0.093 0.000 1.682 209 E CB 0.487 30.228 29.700 0.068 0.000 1.454 209 E HN 0.503 nan 8.360 nan 0.000 0.810 210 F N 0.257 120.212 119.950 0.008 0.000 2.343 210 F HA 0.088 4.613 4.527 -0.003 0.000 0.286 210 F C 1.555 177.361 175.800 0.009 0.000 1.057 210 F CA 0.884 58.890 58.000 0.010 0.000 1.365 210 F CB -0.440 38.567 39.000 0.010 0.000 1.114 210 F HN 0.370 nan 8.300 nan 0.000 0.545 211 D N 0.960 121.173 120.400 -0.312 0.000 2.087 211 D HA -0.180 4.458 4.640 -0.005 0.000 0.203 211 D C 2.137 178.281 176.300 -0.259 0.000 0.976 211 D CA 1.572 55.301 54.000 -0.452 0.000 0.865 211 D CB -0.695 39.950 40.800 -0.259 0.000 1.005 211 D HN 0.135 nan 8.370 nan 0.000 0.449 212 K N 0.266 120.586 120.400 -0.134 0.000 2.163 212 K HA -0.244 4.074 4.320 -0.005 0.000 0.210 212 K C 2.178 178.732 176.600 -0.076 0.000 1.048 212 K CA 1.055 57.291 56.287 -0.085 0.000 0.928 212 K CB -0.439 32.033 32.500 -0.046 0.000 0.716 212 K HN -0.005 nan 8.250 nan 0.000 0.459 213 L N 1.597 122.782 121.223 -0.064 0.000 1.951 213 L HA -0.298 4.039 4.340 -0.005 0.000 0.222 213 L C 2.373 179.212 176.870 -0.051 0.000 1.078 213 L CA 2.367 57.189 54.840 -0.030 0.000 0.778 213 L CB -0.622 41.450 42.059 0.020 0.000 0.893 213 L HN 0.204 nan 8.230 nan 0.000 0.436 214 K N -0.821 119.517 120.400 -0.102 0.000 2.113 214 K HA -0.178 4.139 4.320 -0.005 0.000 0.208 214 K C 1.682 178.224 176.600 -0.096 0.000 1.047 214 K CA 1.517 57.741 56.287 -0.105 0.000 0.928 214 K CB -0.682 31.696 32.500 -0.202 0.000 0.716 214 K HN 0.553 nan 8.250 nan 0.000 0.446 215 G N 0.343 109.075 108.800 -0.115 0.000 2.807 215 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.207 215 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.207 215 G C 1.019 175.886 174.900 -0.055 0.000 1.151 215 G CA 0.430 45.480 45.100 -0.084 0.000 0.800 215 G HN 0.377 nan 8.290 nan 0.000 0.523 216 M N -0.555 119.017 119.600 -0.047 0.000 2.180 216 M HA 0.366 4.844 4.480 -0.005 0.000 0.289 216 M C 1.555 177.840 176.300 -0.026 0.000 1.089 216 M CA 0.578 55.859 55.300 -0.032 0.000 1.120 216 M CB 0.538 33.123 32.600 -0.026 0.000 1.864 216 M HN 0.217 nan 8.290 nan 0.000 0.636 217 I N -3.717 116.839 120.570 -0.024 0.000 4.730 217 I HA 0.701 4.868 4.170 -0.005 0.000 0.332 217 I C 0.751 176.858 176.117 -0.017 0.000 1.299 217 I CA 0.079 61.368 61.300 -0.017 0.000 1.294 217 I CB 0.567 38.564 38.000 -0.005 0.000 1.317 217 I HN 0.246 nan 8.210 nan 0.000 0.457 218 G N 2.049 110.838 108.800 -0.020 0.000 2.603 218 G HA2 -0.195 3.763 3.960 -0.005 0.000 0.686 218 G HA3 -0.195 3.763 3.960 -0.005 0.000 0.686 218 G C -0.109 174.797 174.900 0.010 0.000 1.286 218 G CA 0.161 45.252 45.100 -0.015 0.000 0.871 218 G HN 0.332 nan 8.290 nan 0.000 0.568 219 E N -0.216 119.995 120.200 0.019 0.000 2.028 219 E HA 0.082 4.429 4.350 -0.005 0.000 0.190 219 E C 2.975 179.634 176.600 0.098 0.000 0.984 219 E CA 1.810 58.248 56.400 0.063 0.000 0.800 219 E CB -0.219 29.514 29.700 0.055 0.000 0.758 219 E HN 0.971 nan 8.360 nan 0.000 0.448 220 A N 1.205 124.065 122.820 0.068 0.000 1.933 220 A HA -0.222 4.096 4.320 -0.005 0.000 0.218 220 A C 1.986 179.637 177.584 0.112 0.000 1.175 220 A CA 1.524 53.610 52.037 0.082 0.000 0.628 220 A CB -0.363 18.660 19.000 0.038 0.000 0.814 220 A HN 0.091 nan 8.150 nan 0.000 0.444 221 K N -0.480 119.958 120.400 0.062 0.000 2.026 221 K HA -0.095 4.222 4.320 -0.005 0.000 0.208 221 K C 2.397 179.091 176.600 0.157 0.000 1.048 221 K CA 1.139 57.470 56.287 0.074 0.000 0.929 221 K CB -0.362 32.141 32.500 0.006 0.000 0.713 221 K HN 0.446 nan 8.250 nan 0.000 0.439 222 A N 1.956 124.865 122.820 0.147 0.000 1.883 222 A HA -0.202 4.116 4.320 -0.005 0.000 0.217 222 A C 1.827 179.537 177.584 0.210 0.000 1.186 222 A CA 1.676 53.831 52.037 0.196 0.000 0.624 222 A CB -0.341 18.817 19.000 0.265 0.000 0.822 222 A HN 0.231 nan 8.150 nan 0.000 0.444 223 K N -2.213 118.314 120.400 0.211 0.000 2.504 223 K HA -0.006 4.311 4.320 -0.005 0.000 0.195 223 K C 1.503 178.220 176.600 0.195 0.000 1.036 223 K CA 0.822 57.206 56.287 0.162 0.000 0.984 223 K CB -0.122 32.461 32.500 0.138 0.000 0.788 223 K HN 0.692 nan 8.250 nan 0.000 0.488 224 Y N 0.875 121.225 120.300 0.084 0.000 2.197 224 Y HA -0.039 4.508 4.550 -0.004 0.000 0.281 224 Y C 1.791 177.700 175.900 0.015 0.000 1.099 224 Y CA 0.889 59.038 58.100 0.081 0.000 1.092 224 Y CB -0.258 38.220 38.460 0.029 0.000 1.028 224 Y HN -0.194 nan 8.280 nan 0.000 0.489 225 L N 0.325 121.672 121.223 0.206 0.000 1.978 225 L HA -0.326 4.011 4.340 -0.005 0.000 0.218 225 L C 2.471 179.336 176.870 -0.008 0.000 1.075 225 L CA 2.103 56.978 54.840 0.059 0.000 0.767 225 L CB -0.830 41.296 42.059 0.112 0.000 0.890 225 L HN 0.350 nan 8.230 nan 0.000 0.434 226 I N -0.397 120.201 120.570 0.046 0.000 2.194 226 I HA -0.384 3.784 4.170 -0.005 0.000 0.246 226 I C 2.761 178.883 176.117 0.009 0.000 1.093 226 I CA 1.740 63.059 61.300 0.031 0.000 1.355 226 I CB -0.305 37.721 38.000 0.042 0.000 1.046 226 I HN 0.457 nan 8.210 nan 0.000 0.413 227 S N 1.233 116.941 115.700 0.015 0.000 2.359 227 S HA -0.200 4.267 4.470 -0.005 0.000 0.224 227 S C 1.967 176.593 174.600 0.043 0.000 1.035 227 S CA 1.151 59.378 58.200 0.046 0.000 1.018 227 S CB -1.051 62.221 63.200 0.121 0.000 0.876 227 S HN 0.405 nan 8.310 nan 0.000 0.448 228 L N 1.954 123.128 121.223 -0.080 0.000 2.012 228 L HA -0.108 4.229 4.340 -0.005 0.000 0.210 228 L C 3.245 180.131 176.870 0.027 0.000 1.073 228 L CA 1.363 56.144 54.840 -0.098 0.000 0.748 228 L CB -1.050 40.786 42.059 -0.372 0.000 0.891 228 L HN 0.469 nan 8.230 nan 0.000 0.431 229 A N 0.157 122.977 122.820 -0.001 0.000 1.892 229 A HA -0.230 4.088 4.320 -0.005 0.000 0.218 229 A C 2.316 179.918 177.584 0.031 0.000 1.188 229 A CA 1.813 53.865 52.037 0.024 0.000 0.631 229 A CB -0.539 18.470 19.000 0.016 0.000 0.822 229 A HN 0.367 nan 8.150 nan 0.000 0.447 230 R N -1.172 119.343 120.500 0.025 0.000 2.319 230 R HA 0.032 4.369 4.340 -0.005 0.000 0.204 230 R C 0.215 176.536 176.300 0.035 0.000 0.954 230 R CA 0.480 56.593 56.100 0.021 0.000 1.066 230 R CB -0.048 30.256 30.300 0.008 0.000 0.991 230 R HN 0.491 nan 8.270 nan 0.000 0.486 231 D N 0.663 121.101 120.400 0.063 0.000 3.068 231 D HA -0.252 4.385 4.640 -0.005 0.000 0.219 231 D C 0.467 176.821 176.300 0.091 0.000 1.175 231 D CA 1.395 55.450 54.000 0.091 0.000 0.942 231 D CB -0.378 40.448 40.800 0.043 0.000 1.127 231 D HN 0.486 nan 8.370 nan 0.000 0.404 232 E N -0.852 119.389 120.200 0.069 0.000 2.204 232 E HA -0.153 4.194 4.350 -0.005 0.000 0.194 232 E C 1.003 177.641 176.600 0.064 0.000 0.989 232 E CA 0.106 56.534 56.400 0.045 0.000 0.824 232 E CB -0.022 29.687 29.700 0.014 0.000 0.756 232 E HN 0.553 nan 8.360 nan 0.000 0.477 233 Y N 2.161 122.441 120.300 -0.033 0.000 2.895 233 Y HA -0.125 4.423 4.550 -0.004 0.000 0.334 233 Y C -0.281 175.598 175.900 -0.034 0.000 1.261 233 Y CA 0.521 58.583 58.100 -0.063 0.000 1.560 233 Y CB 0.230 38.609 38.460 -0.135 0.000 1.253 233 Y HN -0.158 nan 8.280 nan 0.000 0.582 234 N N 4.846 123.147 118.700 -0.665 0.000 2.542 234 N HA 0.161 4.898 4.740 -0.005 0.000 0.288 234 N C -2.091 173.053 175.510 -0.610 0.000 1.115 234 N CA -0.676 52.090 53.050 -0.474 0.000 0.924 234 N CB 1.163 39.546 38.487 -0.173 0.000 1.526 234 N HN 0.734 nan 8.380 nan 0.000 0.515 235 E N 3.601 123.500 120.200 -0.502 0.000 2.145 235 E HA 0.469 4.816 4.350 -0.005 0.000 0.270 235 E C -2.423 174.080 176.600 -0.160 0.000 0.906 235 E CA -2.147 54.065 56.400 -0.314 0.000 0.761 235 E CB 1.254 30.852 29.700 -0.170 0.000 1.116 235 E HN 0.373 nan 8.360 nan 0.000 0.408 236 P HA 0.233 nan 4.420 nan 0.000 0.282 236 P C -0.611 176.646 177.300 -0.071 0.000 1.249 236 P CA -0.466 62.587 63.100 -0.080 0.000 0.806 236 P CB 0.704 32.367 31.700 -0.061 0.000 0.984 237 I N 3.223 123.767 120.570 -0.044 0.000 2.588 237 I HA 0.145 4.313 4.170 -0.005 0.000 0.283 237 I C 0.920 177.040 176.117 0.006 0.000 1.119 237 I CA 0.750 62.040 61.300 -0.017 0.000 1.419 237 I CB 0.097 38.118 38.000 0.034 0.000 1.394 237 I HN 0.313 nan 8.210 nan 0.000 0.562 238 R N 2.700 123.211 120.500 0.018 0.000 2.808 238 R HA 0.585 4.922 4.340 -0.005 0.000 0.272 238 R C -0.949 175.380 176.300 0.049 0.000 0.995 238 R CA -0.912 55.206 56.100 0.029 0.000 0.917 238 R CB 0.771 31.083 30.300 0.019 0.000 1.217 238 R HN 0.371 nan 8.270 nan 0.000 0.471 239 T N 2.315 116.898 114.554 0.048 0.000 2.814 239 T HA 0.200 4.547 4.350 -0.005 0.000 0.297 239 T C 0.064 174.797 174.700 0.055 0.000 0.956 239 T CA -0.296 61.837 62.100 0.056 0.000 1.123 239 T CB 0.184 69.081 68.868 0.048 0.000 0.902 239 T HN 0.139 nan 8.240 nan 0.000 0.528 240 R N 2.201 122.739 120.500 0.065 0.000 2.390 240 R HA 0.426 4.763 4.340 -0.005 0.000 0.291 240 R C -0.674 175.665 176.300 0.065 0.000 1.070 240 R CA -0.462 55.677 56.100 0.066 0.000 1.014 240 R CB 0.906 31.252 30.300 0.075 0.000 1.007 240 R HN 0.360 nan 8.270 nan 0.000 0.466 241 V N 3.912 123.868 119.914 0.070 0.000 2.417 241 V HA 0.224 4.341 4.120 -0.005 0.000 0.291 241 V C 0.252 176.412 176.094 0.110 0.000 1.024 241 V CA -0.986 61.362 62.300 0.080 0.000 0.861 241 V CB 1.427 33.299 31.823 0.082 0.000 0.985 241 V HN 0.638 nan 8.190 nan 0.000 0.436 242 R N 3.846 124.413 120.500 0.111 0.000 2.502 242 R HA 0.058 4.395 4.340 -0.005 0.000 0.292 242 R C 0.744 177.230 176.300 0.310 0.000 0.998 242 R CA 0.927 57.121 56.100 0.156 0.000 1.056 242 R CB 0.176 30.536 30.300 0.100 0.000 0.939 242 R HN 0.688 nan 8.270 nan 0.000 0.411 243 K N 1.433 121.998 120.400 0.275 0.000 2.354 243 K HA 0.116 4.433 4.320 -0.005 0.000 0.194 243 K C -0.311 176.382 176.600 0.154 0.000 1.038 243 K CA 0.482 56.907 56.287 0.228 0.000 1.052 243 K CB 0.572 33.116 32.500 0.074 0.000 0.861 243 K HN 0.731 nan 8.250 nan 0.000 0.535 244 S N 0.074 115.962 115.700 0.315 0.000 2.537 244 S HA 0.547 5.014 4.470 -0.005 0.000 0.270 244 S C -1.282 173.532 174.600 0.357 0.000 1.142 244 S CA -1.001 57.367 58.200 0.280 0.000 0.870 244 S CB 1.721 64.984 63.200 0.106 0.000 1.112 244 S HN -0.077 nan 8.310 nan 0.000 0.466 245 I N 2.109 122.906 120.570 0.378 0.000 2.500 245 I HA 0.616 4.783 4.170 -0.005 0.000 0.286 245 I C 0.562 176.834 176.117 0.257 0.000 1.063 245 I CA -0.178 61.291 61.300 0.282 0.000 1.062 245 I CB 1.232 39.389 38.000 0.262 0.000 1.223 245 I HN 1.049 nan 8.210 nan 0.000 0.435 246 G N 4.827 113.732 108.800 0.175 0.000 2.735 246 G HA2 0.834 4.791 3.960 -0.005 0.000 0.301 246 G HA3 0.834 4.791 3.960 -0.005 0.000 0.301 246 G C -1.196 173.787 174.900 0.138 0.000 1.279 246 G CA -0.533 44.650 45.100 0.138 0.000 1.019 246 G HN 0.457 nan 8.290 nan 0.000 0.497 247 R N -1.157 119.411 120.500 0.112 0.000 2.561 247 R HA 0.621 4.958 4.340 -0.005 0.000 0.266 247 R C -2.071 174.275 176.300 0.077 0.000 1.091 247 R CA -0.601 55.562 56.100 0.106 0.000 0.927 247 R CB 1.302 31.685 30.300 0.138 0.000 1.240 247 R HN 0.653 nan 8.270 nan 0.000 0.449 248 I N 4.126 124.734 120.570 0.063 0.000 2.752 248 I HA 0.708 4.875 4.170 -0.005 0.000 0.295 248 I C -1.394 174.744 176.117 0.036 0.000 1.219 248 I CA -0.901 60.425 61.300 0.042 0.000 1.030 248 I CB 2.231 40.246 38.000 0.025 0.000 1.259 248 I HN 0.500 nan 8.210 nan 0.000 0.423 249 V N 2.064 121.989 119.914 0.018 0.000 2.789 249 V HA 0.604 4.721 4.120 -0.005 0.000 0.311 249 V C -0.149 175.889 176.094 -0.093 0.000 1.073 249 V CA -0.597 61.699 62.300 -0.006 0.000 0.921 249 V CB 1.426 33.280 31.823 0.052 0.000 1.009 249 V HN 0.696 nan 8.190 nan 0.000 0.426 250 T N 5.258 119.748 114.554 -0.107 0.000 2.817 250 T HA 0.546 4.893 4.350 -0.005 0.000 0.293 250 T C 0.035 174.534 174.700 -0.336 0.000 0.964 250 T CA -0.143 61.862 62.100 -0.159 0.000 1.085 250 T CB 0.727 69.548 68.868 -0.078 0.000 0.921 250 T HN 0.638 nan 8.240 nan 0.000 0.502 251 M N 2.645 121.975 119.600 -0.450 0.000 2.274 251 M HA 0.305 4.782 4.480 -0.005 0.000 0.344 251 M C 1.410 177.548 176.300 -0.271 0.000 1.161 251 M CA -0.529 54.311 55.300 -0.767 0.000 1.126 251 M CB 1.141 33.325 32.600 -0.693 0.000 1.522 251 M HN 0.548 nan 8.290 nan 0.000 0.461 252 K N 0.914 121.264 120.400 -0.084 0.000 2.209 252 K HA -0.124 4.193 4.320 -0.005 0.000 0.204 252 K C 0.006 176.642 176.600 0.060 0.000 1.048 252 K CA 1.210 57.539 56.287 0.069 0.000 0.940 252 K CB -0.012 32.588 32.500 0.167 0.000 0.729 252 K HN 0.574 nan 8.250 nan 0.000 0.451 253 R N -0.460 120.064 120.500 0.040 0.000 2.643 253 R HA 0.290 4.627 4.340 -0.005 0.000 0.269 253 R C -1.384 174.922 176.300 0.009 0.000 1.037 253 R CA -1.077 55.042 56.100 0.031 0.000 0.894 253 R CB 0.499 30.825 30.300 0.044 0.000 1.238 253 R HN -0.258 nan 8.270 nan 0.000 0.459 254 N N 0.657 119.357 118.700 0.001 0.000 2.441 254 N HA 0.234 4.971 4.740 -0.005 0.000 0.251 254 N C -0.705 174.809 175.510 0.007 0.000 1.242 254 N CA 0.190 53.236 53.050 -0.007 0.000 0.898 254 N CB 1.249 39.732 38.487 -0.006 0.000 1.100 254 N HN 0.649 nan 8.380 nan 0.000 0.443 255 S N 0.153 115.857 115.700 0.006 0.000 2.615 255 S HA 0.535 5.003 4.470 -0.005 0.000 0.269 255 S C -0.272 174.334 174.600 0.011 0.000 1.161 255 S CA -0.722 57.487 58.200 0.016 0.000 0.817 255 S CB 1.125 64.347 63.200 0.036 0.000 1.131 255 S HN 0.594 nan 8.310 nan 0.000 0.467 256 R N 0.474 120.982 120.500 0.012 0.000 2.541 256 R HA 0.279 4.616 4.340 -0.005 0.000 0.332 256 R C -0.185 176.122 176.300 0.011 0.000 0.951 256 R CA -0.354 55.752 56.100 0.009 0.000 1.136 256 R CB 0.209 30.513 30.300 0.007 0.000 1.449 256 R HN 0.522 nan 8.270 nan 0.000 0.531 257 N N 2.463 121.172 118.700 0.015 0.000 2.406 257 N HA -0.065 4.672 4.740 -0.005 0.000 0.274 257 N C 0.992 176.508 175.510 0.010 0.000 1.249 257 N CA 0.094 53.153 53.050 0.014 0.000 0.951 257 N CB 0.960 39.458 38.487 0.018 0.000 1.241 257 N HN 0.088 nan 8.380 nan 0.000 0.485 258 L N 4.308 125.533 121.223 0.004 0.000 2.081 258 L HA -0.140 4.197 4.340 -0.005 0.000 0.212 258 L C 1.720 178.576 176.870 -0.023 0.000 1.080 258 L CA 1.810 56.646 54.840 -0.007 0.000 0.754 258 L CB -0.151 41.908 42.059 -0.000 0.000 0.893 258 L HN 0.513 nan 8.230 nan 0.000 0.433 259 E N -0.768 119.424 120.200 -0.012 0.000 2.427 259 E HA -0.172 4.175 4.350 -0.005 0.000 0.196 259 E C 1.791 178.374 176.600 -0.029 0.000 1.028 259 E CA 0.585 56.972 56.400 -0.021 0.000 0.864 259 E CB 0.003 29.700 29.700 -0.005 0.000 0.813 259 E HN 0.689 nan 8.360 nan 0.000 0.514 260 E N 0.359 120.555 120.200 -0.007 0.000 2.127 260 E HA 0.071 4.418 4.350 -0.005 0.000 0.191 260 E C 2.029 178.661 176.600 0.054 0.000 0.964 260 E CA 0.012 56.422 56.400 0.018 0.000 0.832 260 E CB 0.268 29.998 29.700 0.050 0.000 0.790 260 E HN 0.137 nan 8.360 nan 0.000 0.465 261 I N 1.068 121.669 120.570 0.051 0.000 2.439 261 I HA -0.193 3.974 4.170 -0.005 0.000 0.251 261 I C 2.499 178.600 176.117 -0.027 0.000 1.139 261 I CA 0.653 62.006 61.300 0.089 0.000 1.438 261 I CB -0.133 37.885 38.000 0.030 0.000 1.085 261 I HN 0.042 nan 8.210 nan 0.000 0.427 262 K N 1.336 121.635 120.400 -0.169 0.000 2.015 262 K HA -0.201 4.116 4.320 -0.005 0.000 0.216 262 K C -0.498 175.764 176.600 -0.563 0.000 1.052 262 K CA 2.123 58.133 56.287 -0.461 0.000 0.937 262 K CB -0.960 31.292 32.500 -0.413 0.000 0.719 262 K HN 0.210 nan 8.250 nan 0.000 0.446 263 P HA -0.171 nan 4.420 nan 0.000 0.217 263 P C 1.012 178.233 177.300 -0.131 0.000 1.150 263 P CA 1.472 64.457 63.100 -0.191 0.000 0.832 263 P CB -0.177 31.390 31.700 -0.223 0.000 0.787 264 Y N 0.172 120.439 120.300 -0.054 0.000 2.128 264 Y HA -0.168 4.380 4.550 -0.003 0.000 0.284 264 Y C 2.587 178.481 175.900 -0.011 0.000 1.154 264 Y CA 1.100 59.190 58.100 -0.017 0.000 1.149 264 Y CB -1.654 36.792 38.460 -0.023 0.000 0.976 264 Y HN -0.121 nan 8.280 nan 0.000 0.505 265 L N -1.199 120.061 121.223 0.062 0.000 2.083 265 L HA -0.170 4.167 4.340 -0.005 0.000 0.209 265 L C 1.822 178.797 176.870 0.174 0.000 1.083 265 L CA 1.707 56.570 54.840 0.039 0.000 0.752 265 L CB -0.948 41.060 42.059 -0.084 0.000 0.899 265 L HN 0.045 nan 8.230 nan 0.000 0.433 266 F N -0.026 119.971 119.950 0.078 0.000 2.325 266 F HA -0.012 4.512 4.527 -0.004 0.000 0.299 266 F C 2.655 178.505 175.800 0.082 0.000 1.090 266 F CA 0.809 58.853 58.000 0.074 0.000 1.392 266 F CB -1.018 38.126 39.000 0.240 0.000 1.053 266 F HN 0.129 nan 8.300 nan 0.000 0.521 267 R N 0.420 121.082 120.500 0.271 0.000 2.082 267 R HA -0.173 4.164 4.340 -0.005 0.000 0.234 267 R C 2.480 178.887 176.300 0.178 0.000 1.136 267 R CA 1.785 58.002 56.100 0.195 0.000 0.935 267 R CB -0.689 29.713 30.300 0.170 0.000 0.842 267 R HN 0.187 nan 8.270 nan 0.000 0.430 268 A N 0.723 123.646 122.820 0.171 0.000 1.908 268 A HA -0.192 4.125 4.320 -0.005 0.000 0.218 268 A C 2.178 179.881 177.584 0.199 0.000 1.181 268 A CA 1.745 53.878 52.037 0.160 0.000 0.627 268 A CB -0.701 18.377 19.000 0.129 0.000 0.818 268 A HN 0.361 nan 8.150 nan 0.000 0.445 269 I N -0.712 119.964 120.570 0.178 0.000 2.142 269 I HA -0.236 3.931 4.170 -0.005 0.000 0.240 269 I C 2.566 178.808 176.117 0.208 0.000 1.078 269 I CA 1.364 62.779 61.300 0.193 0.000 1.343 269 I CB -0.585 37.348 38.000 -0.111 0.000 1.046 269 I HN 0.274 nan 8.210 nan 0.000 0.405 270 E N 1.197 121.485 120.200 0.148 0.000 2.048 270 E HA -0.271 4.076 4.350 -0.005 0.000 0.202 270 E C 2.062 178.807 176.600 0.242 0.000 1.021 270 E CA 1.694 58.210 56.400 0.193 0.000 0.825 270 E CB -0.391 29.418 29.700 0.182 0.000 0.756 270 E HN 0.543 nan 8.360 nan 0.000 0.454 271 E N 0.206 120.527 120.200 0.202 0.000 2.204 271 E HA -0.083 4.264 4.350 -0.005 0.000 0.194 271 E C 2.182 178.925 176.600 0.237 0.000 0.989 271 E CA 0.758 57.270 56.400 0.187 0.000 0.824 271 E CB 0.032 29.807 29.700 0.126 0.000 0.756 271 E HN 0.040 nan 8.360 nan 0.000 0.477 272 S N 0.160 116.030 115.700 0.283 0.000 2.348 272 S HA -0.160 4.307 4.470 -0.005 0.000 0.221 272 S C 1.645 176.380 174.600 0.225 0.000 1.033 272 S CA 0.985 59.377 58.200 0.320 0.000 1.010 272 S CB -0.360 63.172 63.200 0.554 0.000 0.891 272 S HN 0.353 nan 8.310 nan 0.000 0.442 273 Y N -0.385 119.960 120.300 0.076 0.000 2.384 273 Y HA -0.169 4.378 4.550 -0.005 0.000 0.289 273 Y C 2.073 177.976 175.900 0.006 0.000 1.152 273 Y CA 1.199 59.279 58.100 -0.034 0.000 1.258 273 Y CB -0.173 38.255 38.460 -0.052 0.000 0.979 273 Y HN 0.306 nan 8.280 nan 0.000 0.549 274 Y N -0.040 120.327 120.300 0.111 0.000 2.176 274 Y HA -0.159 4.388 4.550 -0.005 0.000 0.291 274 Y C 2.356 178.263 175.900 0.011 0.000 1.122 274 Y CA 1.394 59.527 58.100 0.055 0.000 1.128 274 Y CB -0.102 38.397 38.460 0.064 0.000 1.005 274 Y HN -0.177 nan 8.280 nan 0.000 0.509 275 K N 0.216 120.747 120.400 0.219 0.000 2.281 275 K HA -0.161 4.156 4.320 -0.005 0.000 0.203 275 K C 1.757 178.352 176.600 -0.009 0.000 1.046 275 K CA 0.948 57.304 56.287 0.115 0.000 0.938 275 K CB -0.278 32.299 32.500 0.128 0.000 0.737 275 K HN 0.332 nan 8.250 nan 0.000 0.458 276 L N -0.312 120.857 121.223 -0.090 0.000 1.993 276 L HA -0.111 4.226 4.340 -0.005 0.000 0.206 276 L C 0.273 176.999 176.870 -0.239 0.000 1.074 276 L CA 0.863 55.557 54.840 -0.243 0.000 0.746 276 L CB -0.317 41.493 42.059 -0.414 0.000 0.896 276 L HN 0.363 nan 8.230 nan 0.000 0.435 277 D N 0.272 120.539 120.400 -0.222 0.000 3.508 277 D HA -0.210 4.427 4.640 -0.005 0.000 0.232 277 D C 0.472 176.655 176.300 -0.195 0.000 1.131 277 D CA 0.587 54.460 54.000 -0.213 0.000 1.040 277 D CB -0.116 40.583 40.800 -0.170 0.000 0.879 277 D HN 0.349 nan 8.370 nan 0.000 0.407 278 K N -0.375 119.916 120.400 -0.182 0.000 3.316 278 K HA -0.247 4.070 4.320 -0.005 0.000 0.330 278 K C 0.587 177.091 176.600 -0.160 0.000 0.731 278 K CA 1.551 57.752 56.287 -0.143 0.000 1.453 278 K CB -1.541 30.890 32.500 -0.115 0.000 1.256 278 K HN 0.669 nan 8.250 nan 0.000 0.470 279 R N 1.603 121.959 120.500 -0.240 0.000 2.449 279 R HA 0.143 4.480 4.340 -0.005 0.000 0.296 279 R C 0.401 176.587 176.300 -0.191 0.000 1.047 279 R CA 0.084 56.017 56.100 -0.278 0.000 1.018 279 R CB 0.249 30.169 30.300 -0.635 0.000 0.962 279 R HN 0.049 nan 8.270 nan 0.000 0.428 280 I N 6.361 126.908 120.570 -0.038 0.000 2.306 280 I HA 0.254 4.422 4.170 -0.005 0.000 0.288 280 I C -2.029 174.179 176.117 0.152 0.000 1.036 280 I CA -3.068 58.234 61.300 0.004 0.000 1.221 280 I CB 0.868 38.881 38.000 0.022 0.000 1.385 280 I HN 0.356 nan 8.210 nan 0.000 0.472 281 P HA 0.309 nan 4.420 nan 0.000 0.281 281 P C -0.105 177.296 177.300 0.169 0.000 1.249 281 P CA -0.485 62.771 63.100 0.260 0.000 0.810 281 P CB 1.700 33.559 31.700 0.265 0.000 1.008 282 K N 0.215 120.701 120.400 0.144 0.000 2.358 282 K HA 0.422 4.739 4.320 -0.005 0.000 0.200 282 K C 0.307 177.045 176.600 0.230 0.000 1.030 282 K CA -0.025 56.367 56.287 0.176 0.000 1.097 282 K CB 0.848 33.419 32.500 0.119 0.000 0.862 282 K HN 0.516 nan 8.250 nan 0.000 0.534 283 A N 1.472 124.418 122.820 0.210 0.000 2.449 283 A HA 0.643 4.961 4.320 -0.005 0.000 0.302 283 A C -1.480 176.242 177.584 0.230 0.000 1.048 283 A CA -0.690 51.453 52.037 0.177 0.000 0.708 283 A CB 1.369 20.428 19.000 0.099 0.000 1.274 283 A HN 0.199 nan 8.150 nan 0.000 0.410 284 I N 1.781 122.396 120.570 0.075 0.000 2.647 284 I HA 0.574 4.742 4.170 -0.005 0.000 0.295 284 I C -1.478 174.436 176.117 -0.338 0.000 1.078 284 I CA -0.522 60.743 61.300 -0.059 0.000 1.048 284 I CB 1.749 39.793 38.000 0.074 0.000 1.239 284 I HN 0.766 nan 8.210 nan 0.000 0.421 285 H N 6.234 125.207 119.070 -0.160 0.000 2.689 285 H HA 0.347 4.900 4.556 -0.004 0.000 0.346 285 H C -1.147 174.102 175.328 -0.131 0.000 1.037 285 H CA -0.548 55.437 56.048 -0.106 0.000 1.234 285 H CB 2.491 32.203 29.762 -0.083 0.000 1.572 285 H HN 0.271 nan 8.280 nan 0.000 0.524 286 V N 4.572 124.489 119.914 0.004 0.000 2.385 286 V HA 0.128 4.245 4.120 -0.005 0.000 0.269 286 V C 0.278 176.381 176.094 0.016 0.000 1.043 286 V CA -0.531 61.765 62.300 -0.008 0.000 0.906 286 V CB 1.367 33.190 31.823 -0.001 0.000 0.995 286 V HN 0.411 nan 8.190 nan 0.000 0.467 287 V N 4.891 124.808 119.914 0.005 0.000 2.417 287 V HA 0.820 4.937 4.120 -0.005 0.000 0.291 287 V C 0.327 176.420 176.094 -0.002 0.000 1.024 287 V CA -0.324 61.979 62.300 0.004 0.000 0.861 287 V CB 1.617 33.438 31.823 -0.004 0.000 0.985 287 V HN 0.977 nan 8.190 nan 0.000 0.436 288 A N 4.783 127.602 122.820 -0.002 0.000 2.374 288 A HA 0.917 5.234 4.320 -0.005 0.000 0.317 288 A C -0.936 176.642 177.584 -0.010 0.000 1.094 288 A CA -0.595 51.437 52.037 -0.008 0.000 0.765 288 A CB 1.889 20.884 19.000 -0.007 0.000 1.268 288 A HN 0.623 nan 8.150 nan 0.000 0.438 289 V N 1.798 121.703 119.914 -0.016 0.000 2.459 289 V HA 0.586 4.703 4.120 -0.005 0.000 0.295 289 V C 0.780 176.864 176.094 -0.016 0.000 1.029 289 V CA -0.116 62.175 62.300 -0.014 0.000 0.874 289 V CB 1.426 33.240 31.823 -0.015 0.000 0.985 289 V HN 1.131 nan 8.190 nan 0.000 0.438 290 T N 0.224 114.771 114.554 -0.011 0.000 2.862 290 T HA 0.350 4.697 4.350 -0.005 0.000 0.276 290 T C 0.988 175.683 174.700 -0.009 0.000 0.974 290 T CA -0.415 61.679 62.100 -0.010 0.000 0.966 290 T CB 1.248 70.112 68.868 -0.007 0.000 1.072 290 T HN 0.651 nan 8.240 nan 0.000 0.538 291 E N 0.805 121.000 120.200 -0.008 0.000 2.065 291 E HA -0.230 4.117 4.350 -0.005 0.000 0.201 291 E C 1.353 177.951 176.600 -0.004 0.000 1.016 291 E CA 1.980 58.377 56.400 -0.006 0.000 0.818 291 E CB -0.235 29.462 29.700 -0.006 0.000 0.749 291 E HN 0.888 nan 8.360 nan 0.000 0.453 292 D N -0.257 120.140 120.400 -0.004 0.000 2.338 292 D HA -0.043 4.594 4.640 -0.005 0.000 0.239 292 D C 0.607 176.905 176.300 -0.003 0.000 1.095 292 D CA 0.112 54.109 54.000 -0.004 0.000 0.888 292 D CB -0.315 40.482 40.800 -0.005 0.000 0.899 292 D HN 0.190 nan 8.370 nan 0.000 0.525 293 L N -1.094 120.127 121.223 -0.004 0.000 4.232 293 L HA -0.213 4.124 4.340 -0.005 0.000 0.415 293 L C -0.121 176.746 176.870 -0.006 0.000 1.168 293 L CA 0.525 55.363 54.840 -0.004 0.000 0.966 293 L CB -1.541 40.517 42.059 -0.001 0.000 2.052 293 L HN 0.173 nan 8.230 nan 0.000 0.887 294 D N 0.999 121.395 120.400 -0.007 0.000 2.351 294 D HA 0.435 5.072 4.640 -0.005 0.000 0.251 294 D C 0.212 176.507 176.300 -0.009 0.000 1.137 294 D CA -0.034 53.961 54.000 -0.008 0.000 0.879 294 D CB 0.686 41.481 40.800 -0.008 0.000 1.181 294 D HN 0.190 nan 8.370 nan 0.000 0.448 295 I N 2.911 123.475 120.570 -0.010 0.000 2.331 295 I HA 0.279 4.446 4.170 -0.005 0.000 0.292 295 I C 0.121 176.232 176.117 -0.010 0.000 0.998 295 I CA -0.647 60.647 61.300 -0.011 0.000 1.267 295 I CB 1.602 39.595 38.000 -0.012 0.000 1.386 295 I HN -0.049 nan 8.210 nan 0.000 0.476 296 V N 4.840 124.750 119.914 -0.008 0.000 3.007 296 V HA 0.749 4.867 4.120 -0.005 0.000 0.311 296 V C -0.465 175.630 176.094 0.002 0.000 1.120 296 V CA -0.242 62.056 62.300 -0.004 0.000 0.980 296 V CB 2.596 34.418 31.823 -0.003 0.000 1.033 296 V HN 0.935 nan 8.190 nan 0.000 0.429 297 S N 4.580 120.285 115.700 0.010 0.000 2.588 297 S HA 0.828 5.295 4.470 -0.005 0.000 0.269 297 S C -1.687 172.941 174.600 0.047 0.000 1.157 297 S CA -1.081 57.136 58.200 0.027 0.000 0.824 297 S CB 2.607 65.825 63.200 0.030 0.000 1.126 297 S HN 0.579 nan 8.310 nan 0.000 0.464 298 R N 0.313 120.851 120.500 0.064 0.000 2.564 298 R HA 0.747 5.084 4.340 -0.005 0.000 0.284 298 R C -0.257 176.064 176.300 0.036 0.000 1.031 298 R CA -0.364 55.768 56.100 0.053 0.000 0.904 298 R CB 1.737 32.048 30.300 0.018 0.000 1.199 298 R HN 1.081 nan 8.270 nan 0.000 0.443 299 G N 0.901 109.689 108.800 -0.020 0.000 2.605 299 G HA2 0.745 4.702 3.960 -0.005 0.000 0.296 299 G HA3 0.745 4.702 3.960 -0.005 0.000 0.296 299 G C -1.215 173.480 174.900 -0.341 0.000 1.304 299 G CA -0.526 44.332 45.100 -0.403 0.000 0.941 299 G HN 0.312 nan 8.290 nan 0.000 0.475 300 R N -0.624 119.629 120.500 -0.413 0.000 2.698 300 R HA 0.630 4.968 4.340 -0.005 0.000 0.275 300 R C -1.404 174.720 176.300 -0.294 0.000 1.001 300 R CA -0.524 55.385 56.100 -0.317 0.000 0.896 300 R CB 2.309 32.427 30.300 -0.304 0.000 1.218 300 R HN 0.540 nan 8.270 nan 0.000 0.462 301 T N 3.406 117.776 114.554 -0.307 0.000 2.809 301 T HA 0.467 4.815 4.350 -0.005 0.000 0.284 301 T C -1.018 173.543 174.700 -0.233 0.000 0.992 301 T CA -0.337 61.668 62.100 -0.157 0.000 0.957 301 T CB 0.487 69.308 68.868 -0.078 0.000 0.942 301 T HN 0.232 nan 8.240 nan 0.000 0.439 302 F N 3.974 123.933 119.950 0.016 0.000 2.422 302 F HA 0.373 4.898 4.527 -0.004 0.000 0.333 302 F C -1.225 174.574 175.800 -0.001 0.000 1.095 302 F CA -2.411 55.607 58.000 0.030 0.000 1.038 302 F CB 1.637 40.682 39.000 0.074 0.000 1.156 302 F HN 0.362 nan 8.300 nan 0.000 0.483 303 P HA -0.101 nan 4.420 nan 0.000 0.236 303 P C -0.339 176.794 177.300 -0.277 0.000 1.172 303 P CA 1.434 64.485 63.100 -0.081 0.000 0.759 303 P CB 0.073 31.700 31.700 -0.122 0.000 0.843 304 H N -1.726 117.441 119.070 0.163 0.000 2.977 304 H HA 0.407 4.960 4.556 -0.005 0.000 0.350 304 H C 0.414 175.799 175.328 0.095 0.000 1.238 304 H CA -0.739 55.370 56.048 0.102 0.000 1.124 304 H CB 1.333 31.136 29.762 0.067 0.000 1.866 304 H HN -0.142 nan 8.280 nan 0.000 0.550 305 G N 0.880 109.810 108.800 0.216 0.000 2.441 305 G HA2 0.359 4.317 3.960 -0.005 0.000 0.243 305 G HA3 0.359 4.317 3.960 -0.005 0.000 0.243 305 G C 0.148 175.083 174.900 0.058 0.000 1.281 305 G CA -0.390 44.785 45.100 0.125 0.000 0.854 305 G HN 0.400 nan 8.290 nan 0.000 0.560 306 I N 1.607 122.204 120.570 0.046 0.000 2.342 306 I HA 0.230 4.397 4.170 -0.005 0.000 0.291 306 I C 0.954 177.118 176.117 0.079 0.000 1.010 306 I CA -0.639 60.657 61.300 -0.006 0.000 1.308 306 I CB 1.388 39.428 38.000 0.066 0.000 1.400 306 I HN 0.525 nan 8.210 nan 0.000 0.488 307 S N 4.531 120.240 115.700 0.015 0.000 2.603 307 S HA 0.154 4.621 4.470 -0.005 0.000 0.268 307 S C 1.043 175.615 174.600 -0.046 0.000 1.317 307 S CA -0.601 57.616 58.200 0.029 0.000 1.012 307 S CB 1.688 64.866 63.200 -0.037 0.000 0.926 307 S HN 0.772 nan 8.310 nan 0.000 0.539 308 K N 1.345 121.572 120.400 -0.287 0.000 2.059 308 K HA -0.222 4.095 4.320 -0.005 0.000 0.212 308 K C 1.855 178.357 176.600 -0.163 0.000 1.050 308 K CA 2.357 58.216 56.287 -0.713 0.000 0.927 308 K CB -0.562 31.574 32.500 -0.606 0.000 0.714 308 K HN 0.767 nan 8.250 nan 0.000 0.447 309 E N -0.612 119.538 120.200 -0.083 0.000 2.110 309 E HA -0.113 4.235 4.350 -0.005 0.000 0.193 309 E C 1.847 178.458 176.600 0.019 0.000 0.988 309 E CA 1.766 58.152 56.400 -0.024 0.000 0.804 309 E CB -0.159 29.487 29.700 -0.090 0.000 0.745 309 E HN 0.398 nan 8.360 nan 0.000 0.458 310 T N 0.011 114.549 114.554 -0.027 0.000 2.652 310 T HA -0.194 4.154 4.350 -0.005 0.000 0.267 310 T C 1.871 176.591 174.700 0.034 0.000 1.039 310 T CA 1.451 63.523 62.100 -0.046 0.000 1.153 310 T CB -0.381 68.387 68.868 -0.166 0.000 0.863 310 T HN 0.292 nan 8.240 nan 0.000 0.428 311 A N -0.161 122.707 122.820 0.080 0.000 2.067 311 A HA -0.020 4.297 4.320 -0.005 0.000 0.219 311 A C 1.982 179.636 177.584 0.116 0.000 1.158 311 A CA 1.066 53.217 52.037 0.188 0.000 0.661 311 A CB -0.869 18.368 19.000 0.396 0.000 0.801 311 A HN 0.546 nan 8.150 nan 0.000 0.452 312 Y N 0.706 121.005 120.300 -0.003 0.000 2.114 312 Y HA -0.207 4.341 4.550 -0.004 0.000 0.284 312 Y C 3.017 178.951 175.900 0.056 0.000 1.143 312 Y CA 2.190 60.245 58.100 -0.075 0.000 1.135 312 Y CB -0.217 38.063 38.460 -0.301 0.000 0.980 312 Y HN 0.325 nan 8.280 nan 0.000 0.499 313 S N -0.825 114.997 115.700 0.203 0.000 2.395 313 S HA -0.145 4.322 4.470 -0.005 0.000 0.225 313 S C 1.830 176.536 174.600 0.178 0.000 1.027 313 S CA 1.154 59.458 58.200 0.173 0.000 0.965 313 S CB -0.193 63.072 63.200 0.110 0.000 0.812 313 S HN 0.345 nan 8.310 nan 0.000 0.482 314 E N 2.332 122.640 120.200 0.181 0.000 2.106 314 E HA -0.108 4.240 4.350 -0.005 0.000 0.192 314 E C 2.134 178.837 176.600 0.172 0.000 0.984 314 E CA 1.445 57.970 56.400 0.208 0.000 0.806 314 E CB -0.381 29.499 29.700 0.299 0.000 0.750 314 E HN 0.523 nan 8.360 nan 0.000 0.458 315 S N -0.814 114.990 115.700 0.175 0.000 2.368 315 S HA -0.130 4.337 4.470 -0.005 0.000 0.225 315 S C 2.138 176.820 174.600 0.137 0.000 1.030 315 S CA 1.197 59.481 58.200 0.140 0.000 0.999 315 S CB -0.739 62.554 63.200 0.155 0.000 0.844 315 S HN 0.116 nan 8.310 nan 0.000 0.459 316 V N 2.697 122.724 119.914 0.189 0.000 2.255 316 V HA -0.236 3.882 4.120 -0.005 0.000 0.247 316 V C 2.714 178.869 176.094 0.101 0.000 1.051 316 V CA 2.330 64.724 62.300 0.156 0.000 1.018 316 V CB -0.871 31.078 31.823 0.209 0.000 0.641 316 V HN 0.526 nan 8.190 nan 0.000 0.445 317 K N -0.045 120.417 120.400 0.104 0.000 2.015 317 K HA -0.235 4.082 4.320 -0.005 0.000 0.216 317 K C 2.066 178.699 176.600 0.054 0.000 1.052 317 K CA 1.924 58.256 56.287 0.075 0.000 0.937 317 K CB -0.576 31.973 32.500 0.082 0.000 0.719 317 K HN 0.340 nan 8.250 nan 0.000 0.446 318 L N 0.632 121.887 121.223 0.054 0.000 2.013 318 L HA -0.228 4.109 4.340 -0.005 0.000 0.212 318 L C 2.514 179.400 176.870 0.027 0.000 1.073 318 L CA 0.706 55.564 54.840 0.030 0.000 0.753 318 L CB -0.592 41.480 42.059 0.022 0.000 0.890 318 L HN 0.202 nan 8.230 nan 0.000 0.432 319 L N -0.217 121.026 121.223 0.033 0.000 2.083 319 L HA -0.234 4.103 4.340 -0.005 0.000 0.209 319 L C 2.538 179.420 176.870 0.020 0.000 1.083 319 L CA 1.754 56.607 54.840 0.022 0.000 0.752 319 L CB -0.672 41.397 42.059 0.017 0.000 0.899 319 L HN 0.267 nan 8.230 nan 0.000 0.433 320 Q N -0.646 119.170 119.800 0.027 0.000 2.084 320 Q HA -0.271 4.066 4.340 -0.005 0.000 0.202 320 Q C 2.289 178.300 176.000 0.018 0.000 0.978 320 Q CA 1.906 57.723 55.803 0.024 0.000 0.844 320 Q CB -0.182 28.574 28.738 0.031 0.000 0.898 320 Q HN 0.481 nan 8.270 nan 0.000 0.426 321 K N 0.748 121.159 120.400 0.019 0.000 2.152 321 K HA -0.154 4.163 4.320 -0.005 0.000 0.206 321 K C 1.819 178.425 176.600 0.010 0.000 1.048 321 K CA 1.067 57.361 56.287 0.013 0.000 0.933 321 K CB -0.015 32.491 32.500 0.010 0.000 0.721 321 K HN 0.160 nan 8.250 nan 0.000 0.447 322 I N 0.426 121.003 120.570 0.011 0.000 2.286 322 I HA -0.232 3.935 4.170 -0.005 0.000 0.245 322 I C 1.522 177.643 176.117 0.007 0.000 1.104 322 I CA 0.447 61.752 61.300 0.008 0.000 1.397 322 I CB -0.076 37.929 38.000 0.009 0.000 1.072 322 I HN 0.131 nan 8.210 nan 0.000 0.417 323 L N 0.465 121.693 121.223 0.008 0.000 2.201 323 L HA -0.160 4.177 4.340 -0.005 0.000 0.212 323 L C 2.319 179.193 176.870 0.007 0.000 1.105 323 L CA 1.588 56.433 54.840 0.007 0.000 0.775 323 L CB -1.201 40.863 42.059 0.008 0.000 0.913 323 L HN 0.274 nan 8.230 nan 0.000 0.440 324 E N -0.625 119.579 120.200 0.008 0.000 2.110 324 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 324 E C 1.793 178.396 176.600 0.005 0.000 0.988 324 E CA 1.127 57.531 56.400 0.007 0.000 0.804 324 E CB 0.111 29.815 29.700 0.007 0.000 0.745 324 E HN 0.555 nan 8.360 nan 0.000 0.458 325 E N 0.007 120.210 120.200 0.004 0.000 2.372 325 E HA 0.002 4.349 4.350 -0.005 0.000 0.201 325 E C -0.196 176.405 176.600 0.001 0.000 0.938 325 E CA 0.020 56.422 56.400 0.002 0.000 0.944 325 E CB 0.578 30.279 29.700 0.002 0.000 0.937 325 E HN -0.003 nan 8.360 nan 0.000 0.495 326 D N 0.703 121.104 120.400 0.002 0.000 2.303 326 D HA 0.085 4.722 4.640 -0.005 0.000 0.236 326 D C 0.043 176.344 176.300 0.001 0.000 1.068 326 D CA -0.068 53.932 54.000 0.000 0.000 0.830 326 D CB 1.085 41.885 40.800 -0.000 0.000 1.109 326 D HN -0.158 nan 8.370 nan 0.000 0.496 327 E N 2.366 122.566 120.200 0.000 0.000 2.465 327 E HA 0.096 4.443 4.350 -0.005 0.000 0.191 327 E C 0.070 176.670 176.600 -0.000 0.000 1.053 327 E CA -0.010 56.390 56.400 0.001 0.000 0.869 327 E CB 0.515 30.215 29.700 0.000 0.000 0.977 327 E HN 0.294 nan 8.360 nan 0.000 0.483 328 R N 1.462 121.962 120.500 -0.001 0.000 2.490 328 R HA 0.252 4.589 4.340 -0.005 0.000 0.278 328 R C -0.039 176.259 176.300 -0.002 0.000 1.069 328 R CA -0.358 55.741 56.100 -0.002 0.000 1.080 328 R CB 0.831 31.128 30.300 -0.003 0.000 1.030 328 R HN -0.137 nan 8.270 nan 0.000 0.491 329 K N 1.983 122.382 120.400 -0.003 0.000 2.412 329 K HA 0.103 4.420 4.320 -0.005 0.000 0.281 329 K C 0.085 176.681 176.600 -0.007 0.000 1.027 329 K CA 0.135 56.420 56.287 -0.003 0.000 0.989 329 K CB 0.456 32.955 32.500 -0.002 0.000 0.935 329 K HN 0.356 nan 8.250 nan 0.000 0.475 330 I N 2.569 123.134 120.570 -0.008 0.000 2.581 330 I HA 0.097 4.264 4.170 -0.005 0.000 0.288 330 I C 1.578 177.678 176.117 -0.028 0.000 1.047 330 I CA 0.182 61.472 61.300 -0.016 0.000 1.374 330 I CB 1.140 39.131 38.000 -0.015 0.000 1.423 330 I HN 0.709 nan 8.210 nan 0.000 0.549 331 R N 4.128 124.606 120.500 -0.037 0.000 2.197 331 R HA 0.318 4.656 4.340 -0.005 0.000 0.188 331 R C 0.072 176.323 176.300 -0.083 0.000 1.015 331 R CA -0.120 55.951 56.100 -0.049 0.000 1.132 331 R CB 0.559 30.843 30.300 -0.026 0.000 1.134 331 R HN 0.536 nan 8.270 nan 0.000 0.560 332 R N 0.587 121.048 120.500 -0.064 0.000 2.589 332 R HA 0.515 4.853 4.340 -0.005 0.000 0.293 332 R C -1.070 175.196 176.300 -0.058 0.000 0.963 332 R CA -0.596 55.457 56.100 -0.077 0.000 0.905 332 R CB 2.398 32.670 30.300 -0.047 0.000 1.144 332 R HN 0.159 nan 8.270 nan 0.000 0.459 333 I N 0.483 121.017 120.570 -0.060 0.000 2.722 333 I HA 0.704 4.871 4.170 -0.005 0.000 0.295 333 I C -0.888 175.230 176.117 0.002 0.000 1.161 333 I CA -0.265 61.021 61.300 -0.023 0.000 1.032 333 I CB 2.311 40.302 38.000 -0.015 0.000 1.244 333 I HN 0.791 nan 8.210 nan 0.000 0.421 334 G N 4.690 113.496 108.800 0.010 0.000 2.663 334 G HA2 0.596 4.553 3.960 -0.005 0.000 0.299 334 G HA3 0.596 4.553 3.960 -0.005 0.000 0.299 334 G C -2.223 172.679 174.900 0.004 0.000 1.372 334 G CA -0.406 44.709 45.100 0.026 0.000 0.781 334 G HN 0.591 nan 8.290 nan 0.000 0.491 335 V N -0.867 119.042 119.914 -0.009 0.000 3.126 335 V HA 0.981 5.098 4.120 -0.005 0.000 0.314 335 V C -0.842 175.158 176.094 -0.156 0.000 1.138 335 V CA -1.116 61.117 62.300 -0.111 0.000 1.034 335 V CB 2.213 33.929 31.823 -0.178 0.000 1.075 335 V HN 1.035 nan 8.190 nan 0.000 0.442 336 R N 2.159 122.472 120.500 -0.312 0.000 2.522 336 R HA 0.563 4.900 4.340 -0.005 0.000 0.283 336 R C -2.278 173.833 176.300 -0.316 0.000 1.074 336 R CA -0.363 55.618 56.100 -0.198 0.000 0.925 336 R CB 1.473 31.747 30.300 -0.042 0.000 1.205 336 R HN 0.560 nan 8.270 nan 0.000 0.436 337 F N 2.247 122.291 119.950 0.158 0.000 2.480 337 F HA 0.653 5.178 4.527 -0.004 0.000 0.329 337 F C 0.452 176.302 175.800 0.083 0.000 1.091 337 F CA -0.182 57.913 58.000 0.159 0.000 0.972 337 F CB 2.310 41.419 39.000 0.183 0.000 1.150 337 F HN 0.670 nan 8.300 nan 0.000 0.467 338 S N 0.464 116.210 115.700 0.077 0.000 2.688 338 S HA 0.607 5.074 4.470 -0.005 0.000 0.275 338 S C -1.032 173.228 174.600 -0.567 0.000 1.175 338 S CA -1.189 56.759 58.200 -0.419 0.000 0.818 338 S CB 1.780 64.875 63.200 -0.175 0.000 1.157 338 S HN 0.669 nan 8.310 nan 0.000 0.482 339 K N 0.292 120.274 120.400 -0.695 0.000 3.181 339 K HA -0.125 4.192 4.320 -0.005 0.000 0.269 339 K C -1.098 175.338 176.600 -0.273 0.000 1.097 339 K CA 0.408 56.478 56.287 -0.362 0.000 0.783 339 K CB -2.266 30.158 32.500 -0.127 0.000 1.267 339 K HN 0.460 nan 8.250 nan 0.000 0.484 340 F N 0.685 120.666 119.950 0.051 0.000 2.496 340 F HA 0.280 4.805 4.527 -0.005 0.000 0.344 340 F C 1.632 177.448 175.800 0.025 0.000 1.155 340 F CA -0.646 57.371 58.000 0.028 0.000 1.302 340 F CB 0.226 39.232 39.000 0.010 0.000 1.159 340 F HN -0.056 nan 8.300 nan 0.000 0.595 341 I N 0.000 120.699 120.570 0.216 0.000 2.984 341 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 341 I CA 0.000 61.377 61.300 0.128 0.000 1.566 341 I CB 0.000 38.059 38.000 0.098 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494