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 1xxj_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.561 177.584 -0.038 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 V N 3.873 123.758 119.914 -0.049 0.000 2.421 3 V HA 0.087 4.207 4.120 0.000 0.000 0.271 3 V C 1.224 177.269 176.094 -0.081 0.000 1.031 3 V CA 0.476 62.715 62.300 -0.103 0.000 1.032 3 V CB 0.591 32.332 31.823 -0.136 0.000 1.009 3 V HN 0.868 nan 8.190 nan 0.000 0.477 4 K N 3.418 123.766 120.400 -0.085 0.000 2.262 4 K HA 0.359 4.679 4.320 0.000 0.000 0.200 4 K C 0.500 177.061 176.600 -0.065 0.000 1.049 4 K CA 0.840 57.091 56.287 -0.060 0.000 0.979 4 K CB 0.778 33.247 32.500 -0.051 0.000 0.773 4 K HN 0.736 nan 8.250 nan 0.000 0.474 5 A N 0.156 122.915 122.820 -0.101 0.000 2.594 5 A HA 0.712 5.032 4.320 0.000 0.000 0.296 5 A C -1.764 175.726 177.584 -0.157 0.000 1.061 5 A CA -0.365 51.617 52.037 -0.092 0.000 0.689 5 A CB 1.689 20.647 19.000 -0.070 0.000 1.280 5 A HN 0.050 nan 8.150 nan 0.000 0.406 6 A N 1.009 123.764 122.820 -0.107 0.000 2.589 6 A HA 0.923 5.243 4.320 0.000 0.000 0.296 6 A C -0.798 176.819 177.584 0.056 0.000 1.062 6 A CA -0.542 51.430 52.037 -0.110 0.000 0.686 6 A CB 1.432 20.273 19.000 -0.266 0.000 1.282 6 A HN 1.059 nan 8.150 nan 0.000 0.404 7 R N 0.060 120.640 120.500 0.133 0.000 2.579 7 R HA 0.588 4.928 4.340 0.000 0.000 0.260 7 R C -1.618 174.810 176.300 0.214 0.000 1.103 7 R CA -0.530 55.651 56.100 0.135 0.000 0.942 7 R CB 1.922 32.249 30.300 0.044 0.000 1.251 7 R HN 1.063 nan 8.270 nan 0.000 0.450 8 Y N -0.644 119.663 120.300 0.012 0.000 2.689 8 Y HA 0.929 5.479 4.550 0.000 0.000 0.333 8 Y C -0.151 175.702 175.900 -0.079 0.000 1.190 8 Y CA -0.497 57.594 58.100 -0.014 0.000 1.063 8 Y CB 1.454 39.914 38.460 0.000 0.000 1.294 8 Y HN 0.771 nan 8.280 nan 0.000 0.466 9 G N 1.196 109.848 108.800 -0.245 0.000 2.455 9 G HA2 0.376 4.336 3.960 0.000 0.000 0.223 9 G HA3 0.376 4.336 3.960 0.000 0.000 0.223 9 G C -2.145 172.692 174.900 -0.105 0.000 1.226 9 G CA -1.033 43.864 45.100 -0.338 0.000 0.948 9 G HN 0.684 nan 8.290 nan 0.000 0.478 10 K N 0.224 120.544 120.400 -0.133 0.000 2.397 10 K HA 0.608 4.928 4.320 0.000 0.000 0.253 10 K C -1.751 174.807 176.600 -0.069 0.000 0.932 10 K CA -0.631 55.613 56.287 -0.070 0.000 0.795 10 K CB 2.078 34.538 32.500 -0.067 0.000 1.159 10 K HN 0.480 nan 8.250 nan 0.000 0.424 11 D N 1.757 122.136 120.400 -0.037 0.000 2.269 11 D HA 0.362 5.002 4.640 0.000 0.000 0.244 11 D C -0.790 175.505 176.300 -0.008 0.000 0.992 11 D CA 0.144 54.128 54.000 -0.027 0.000 0.894 11 D CB 0.794 41.583 40.800 -0.019 0.000 1.248 11 D HN 0.658 nan 8.370 nan 0.000 0.468 12 N N 1.359 120.060 118.700 0.001 0.000 2.708 12 N HA -0.129 4.611 4.740 0.000 0.000 0.255 12 N C -0.979 174.552 175.510 0.035 0.000 1.046 12 N CA 0.299 53.364 53.050 0.026 0.000 0.715 12 N CB -1.133 37.370 38.487 0.027 0.000 0.895 12 N HN 0.117 nan 8.380 nan 0.000 0.545 13 V N 1.662 121.590 119.914 0.024 0.000 2.334 13 V HA 0.192 4.312 4.120 0.000 0.000 0.267 13 V C 1.102 177.251 176.094 0.091 0.000 1.040 13 V CA -0.506 61.809 62.300 0.024 0.000 0.866 13 V CB 0.890 32.663 31.823 -0.084 0.000 1.019 13 V HN 0.144 nan 8.190 nan 0.000 0.468 14 R N 3.517 124.105 120.500 0.148 0.000 2.389 14 R HA 0.568 4.908 4.340 0.000 0.000 0.295 14 R C -0.879 175.587 176.300 0.276 0.000 1.075 14 R CA -0.297 55.916 56.100 0.188 0.000 1.005 14 R CB 1.115 31.505 30.300 0.150 0.000 0.987 14 R HN 0.483 nan 8.270 nan 0.000 0.452 15 V N 3.869 123.945 119.914 0.270 0.000 2.709 15 V HA 0.311 4.431 4.120 0.000 0.000 0.308 15 V C -1.315 174.958 176.094 0.297 0.000 1.062 15 V CA -0.947 61.540 62.300 0.312 0.000 0.901 15 V CB 1.730 33.693 31.823 0.233 0.000 1.003 15 V HN 0.695 nan 8.190 nan 0.000 0.425 16 Y N 4.154 124.531 120.300 0.127 0.000 2.406 16 Y HA 0.741 5.292 4.550 0.000 0.000 0.340 16 Y C -0.661 175.273 175.900 0.056 0.000 0.975 16 Y CA -0.941 57.214 58.100 0.093 0.000 1.056 16 Y CB 1.768 40.268 38.460 0.067 0.000 1.210 16 Y HN 0.661 nan 8.280 nan 0.000 0.448 17 K N 5.661 125.754 120.400 -0.510 0.000 2.443 17 K HA 0.714 5.034 4.320 0.000 0.000 0.252 17 K C -2.391 173.916 176.600 -0.489 0.000 0.933 17 K CA -0.854 55.232 56.287 -0.334 0.000 0.792 17 K CB 2.129 34.558 32.500 -0.118 0.000 1.185 17 K HN 0.595 nan 8.250 nan 0.000 0.425 18 V N 4.641 124.387 119.914 -0.281 0.000 2.513 18 V HA 0.377 4.497 4.120 0.000 0.000 0.299 18 V C -1.182 174.913 176.094 0.002 0.000 1.035 18 V CA -0.433 61.759 62.300 -0.180 0.000 0.889 18 V CB 1.452 33.248 31.823 -0.045 0.000 0.988 18 V HN 0.916 nan 8.190 nan 0.000 0.440 19 H N 6.816 125.855 119.070 -0.052 0.000 2.539 19 H HA 0.493 5.049 4.556 0.000 0.000 0.332 19 H C -1.055 174.283 175.328 0.017 0.000 1.031 19 H CA -0.778 55.278 56.048 0.014 0.000 1.206 19 H CB 1.339 31.148 29.762 0.077 0.000 1.446 19 H HN 0.630 nan 8.280 nan 0.000 0.496 20 K N 4.047 124.111 120.400 -0.561 0.000 2.206 20 K HA 0.131 4.452 4.320 0.000 0.000 0.264 20 K C -0.656 175.642 176.600 -0.503 0.000 0.967 20 K CA -0.956 55.098 56.287 -0.387 0.000 0.844 20 K CB 1.885 34.278 32.500 -0.178 0.000 1.099 20 K HN 0.527 nan 8.250 nan 0.000 0.441 21 D N 2.935 123.188 120.400 -0.245 0.000 2.280 21 D HA 0.029 4.669 4.640 0.000 0.000 0.243 21 D C 0.623 176.888 176.300 -0.058 0.000 1.129 21 D CA -0.071 53.873 54.000 -0.094 0.000 0.848 21 D CB 1.153 41.977 40.800 0.041 0.000 1.107 21 D HN 0.400 nan 8.370 nan 0.000 0.471 22 E N 3.232 123.405 120.200 -0.044 0.000 2.072 22 E HA -0.125 4.225 4.350 0.000 0.000 0.191 22 E C 1.353 177.947 176.600 -0.012 0.000 0.985 22 E CA 0.783 57.165 56.400 -0.029 0.000 0.801 22 E CB 0.198 29.885 29.700 -0.022 0.000 0.750 22 E HN 0.443 nan 8.360 nan 0.000 0.452 23 K N 0.513 120.914 120.400 0.001 0.000 1.987 23 K HA -0.102 4.218 4.320 0.000 0.000 0.222 23 K C 2.435 179.039 176.600 0.005 0.000 1.029 23 K CA 1.877 58.168 56.287 0.007 0.000 1.011 23 K CB -1.479 31.031 32.500 0.017 0.000 0.769 23 K HN 0.320 nan 8.250 nan 0.000 0.444 24 T N -1.470 113.092 114.554 0.014 0.000 2.737 24 T HA -0.134 4.216 4.350 0.000 0.000 0.269 24 T C 1.469 176.174 174.700 0.008 0.000 1.040 24 T CA 2.496 64.603 62.100 0.012 0.000 1.142 24 T CB -0.454 68.428 68.868 0.022 0.000 0.861 24 T HN 0.590 nan 8.240 nan 0.000 0.456 25 G N -0.083 108.723 108.800 0.009 0.000 2.157 25 G HA2 -0.194 3.767 3.960 0.000 0.000 0.239 25 G HA3 -0.194 3.767 3.960 0.000 0.000 0.239 25 G C 0.087 175.010 174.900 0.038 0.000 0.982 25 G CA 0.002 45.108 45.100 0.011 0.000 0.650 25 G HN 0.839 nan 8.290 nan 0.000 0.527 26 V N 2.159 122.099 119.914 0.044 0.000 2.439 26 V HA 0.321 4.441 4.120 0.000 0.000 0.271 26 V C 0.792 176.949 176.094 0.104 0.000 1.040 26 V CA 0.233 62.577 62.300 0.073 0.000 1.002 26 V CB 1.114 32.981 31.823 0.073 0.000 1.000 26 V HN 0.492 nan 8.190 nan 0.000 0.477 27 Q N 2.901 122.791 119.800 0.150 0.000 2.214 27 Q HA 0.595 4.935 4.340 0.000 0.000 0.251 27 Q C -0.506 175.657 176.000 0.271 0.000 0.936 27 Q CA -0.530 55.373 55.803 0.167 0.000 0.894 27 Q CB 1.862 30.708 28.738 0.180 0.000 1.252 27 Q HN 0.677 nan 8.270 nan 0.000 0.448 28 T N 1.047 115.692 114.554 0.152 0.000 2.928 28 T HA 0.432 4.782 4.350 0.000 0.000 0.296 28 T C -0.621 173.800 174.700 -0.466 0.000 1.000 28 T CA -0.678 61.402 62.100 -0.034 0.000 0.989 28 T CB 1.259 70.094 68.868 -0.055 0.000 1.005 28 T HN 0.462 nan 8.240 nan 0.000 0.442 29 V N 1.417 120.798 119.914 -0.889 0.000 2.713 29 V HA 0.845 4.966 4.120 0.000 0.000 0.307 29 V C -1.571 173.932 176.094 -0.985 0.000 1.052 29 V CA -0.860 60.859 62.300 -0.968 0.000 0.967 29 V CB 1.035 32.263 31.823 -0.992 0.000 1.019 29 V HN 0.800 nan 8.190 nan 0.000 0.459 30 Y N 0.529 120.602 120.300 -0.380 0.000 2.433 30 Y HA 0.738 5.288 4.550 0.000 0.000 0.337 30 Y C -0.159 175.675 175.900 -0.110 0.000 1.026 30 Y CA -0.685 57.300 58.100 -0.191 0.000 1.037 30 Y CB 2.143 40.468 38.460 -0.225 0.000 1.245 30 Y HN 0.861 nan 8.280 nan 0.000 0.443 31 E N 5.051 125.396 120.200 0.242 0.000 2.278 31 E HA 0.706 5.056 4.350 0.000 0.000 0.272 31 E C -1.388 175.371 176.600 0.265 0.000 0.890 31 E CA -0.749 55.841 56.400 0.316 0.000 0.770 31 E CB 1.500 31.522 29.700 0.537 0.000 1.212 31 E HN 0.748 nan 8.360 nan 0.000 0.415 32 M N 0.489 120.231 119.600 0.237 0.000 2.622 32 M HA 0.589 5.069 4.480 0.000 0.000 0.276 32 M C -1.233 175.189 176.300 0.203 0.000 1.265 32 M CA -0.869 54.501 55.300 0.116 0.000 0.850 32 M CB 2.251 34.853 32.600 0.003 0.000 1.720 32 M HN 0.166 nan 8.290 nan 0.000 0.465 33 T N 1.552 116.190 114.554 0.141 0.000 2.797 33 T HA 0.680 5.030 4.350 0.000 0.000 0.279 33 T C -0.691 174.044 174.700 0.058 0.000 0.991 33 T CA -0.514 61.676 62.100 0.150 0.000 0.979 33 T CB 1.842 70.826 68.868 0.193 0.000 0.943 33 T HN 0.489 nan 8.240 nan 0.000 0.444 34 V N 2.203 122.146 119.914 0.048 0.000 2.628 34 V HA 0.654 4.774 4.120 0.000 0.000 0.306 34 V C -0.190 175.890 176.094 -0.022 0.000 1.045 34 V CA -0.908 61.401 62.300 0.015 0.000 0.905 34 V CB 1.793 33.642 31.823 0.042 0.000 0.997 34 V HN 1.097 nan 8.190 nan 0.000 0.436 35 C N 5.238 124.511 119.300 -0.045 0.000 2.397 35 C HA 0.848 5.309 4.460 0.000 0.000 0.325 35 C C -0.801 174.128 174.990 -0.102 0.000 1.201 35 C CA -0.210 58.768 59.018 -0.068 0.000 1.377 35 C CB 0.467 28.174 27.740 -0.055 0.000 2.038 35 C HN 0.708 nan 8.230 nan 0.000 0.457 36 V N 7.499 127.322 119.914 -0.152 0.000 2.407 36 V HA 0.487 4.607 4.120 0.000 0.000 0.291 36 V C -0.259 175.658 176.094 -0.295 0.000 1.018 36 V CA -0.297 61.862 62.300 -0.235 0.000 0.842 36 V CB 1.407 33.032 31.823 -0.330 0.000 0.996 36 V HN 0.835 nan 8.190 nan 0.000 0.426 37 L N 5.772 126.849 121.223 -0.245 0.000 2.329 37 L HA 0.657 4.997 4.340 0.000 0.000 0.279 37 L C -0.662 176.008 176.870 -0.333 0.000 1.014 37 L CA -0.545 54.138 54.840 -0.262 0.000 0.814 37 L CB 1.886 43.892 42.059 -0.088 0.000 1.257 37 L HN 0.387 nan 8.230 nan 0.000 0.424 38 L N 2.375 123.281 121.223 -0.530 0.000 2.334 38 L HA 0.549 4.889 4.340 0.000 0.000 0.276 38 L C -0.327 176.386 176.870 -0.262 0.000 1.014 38 L CA -0.529 54.015 54.840 -0.493 0.000 0.815 38 L CB 2.357 44.002 42.059 -0.690 0.000 1.268 38 L HN 0.625 nan 8.230 nan 0.000 0.428 39 E N 0.455 120.551 120.200 -0.174 0.000 2.238 39 E HA 0.735 5.085 4.350 0.000 0.000 0.267 39 E C -0.496 176.059 176.600 -0.075 0.000 0.887 39 E CA -0.389 55.993 56.400 -0.030 0.000 0.769 39 E CB 2.714 32.455 29.700 0.069 0.000 1.187 39 E HN 0.785 nan 8.360 nan 0.000 0.416 40 G N 1.679 110.475 108.800 -0.006 0.000 2.393 40 G HA2 0.041 4.001 3.960 0.000 0.000 0.264 40 G HA3 0.041 4.001 3.960 0.000 0.000 0.264 40 G C -1.270 173.678 174.900 0.079 0.000 1.221 40 G CA -0.777 44.286 45.100 -0.061 0.000 0.912 40 G HN 0.459 nan 8.290 nan 0.000 0.483 41 E N 1.554 121.804 120.200 0.084 0.000 1.892 41 E HA 0.275 4.625 4.350 0.000 0.000 0.271 41 E C 0.656 177.365 176.600 0.181 0.000 1.146 41 E CA -0.093 56.416 56.400 0.181 0.000 1.096 41 E CB 0.074 29.925 29.700 0.251 0.000 1.155 41 E HN 0.493 nan 8.360 nan 0.000 0.458 42 I N -1.811 118.861 120.570 0.170 0.000 4.225 42 I HA 0.177 4.348 4.170 0.000 0.000 0.327 42 I C 0.481 176.737 176.117 0.232 0.000 1.422 42 I CA -0.200 61.209 61.300 0.182 0.000 1.150 42 I CB 0.409 38.522 38.000 0.188 0.000 1.192 42 I HN -0.020 nan 8.210 nan 0.000 0.440 43 E N 2.286 122.613 120.200 0.211 0.000 2.187 43 E HA -0.199 4.151 4.350 0.000 0.000 0.199 43 E C 2.160 178.886 176.600 0.211 0.000 1.004 43 E CA 2.575 59.113 56.400 0.229 0.000 0.813 43 E CB -0.698 29.069 29.700 0.112 0.000 0.736 43 E HN 0.731 nan 8.360 nan 0.000 0.468 44 T N -1.702 112.924 114.554 0.120 0.000 2.962 44 T HA -0.137 4.213 4.350 0.000 0.000 0.270 44 T C 1.899 176.602 174.700 0.005 0.000 1.088 44 T CA 1.150 63.285 62.100 0.059 0.000 1.127 44 T CB -0.415 68.475 68.868 0.036 0.000 0.883 44 T HN 0.246 nan 8.240 nan 0.000 0.493 45 S N -0.224 115.444 115.700 -0.053 0.000 2.489 45 S HA 0.059 4.529 4.470 0.000 0.000 0.228 45 S C 1.559 175.968 174.600 -0.318 0.000 0.995 45 S CA -0.112 57.955 58.200 -0.221 0.000 0.934 45 S CB -0.666 62.315 63.200 -0.366 0.000 0.771 45 S HN 0.636 nan 8.310 nan 0.000 0.522 46 Y N 2.448 122.724 120.300 -0.040 0.000 2.239 46 Y HA 0.056 4.606 4.550 0.000 0.000 0.293 46 Y C 3.343 179.230 175.900 -0.022 0.000 1.126 46 Y CA 1.249 59.330 58.100 -0.032 0.000 1.128 46 Y CB -0.886 37.561 38.460 -0.021 0.000 1.066 46 Y HN 0.454 nan 8.280 nan 0.000 0.516 47 T N -1.349 113.297 114.554 0.154 0.000 2.732 47 T HA -0.072 4.278 4.350 0.000 0.000 0.261 47 T C 1.310 176.032 174.700 0.036 0.000 1.040 47 T CA 1.058 63.206 62.100 0.080 0.000 1.145 47 T CB -0.116 68.794 68.868 0.071 0.000 0.866 47 T HN 0.010 nan 8.240 nan 0.000 0.427 48 K N 1.428 121.841 120.400 0.022 0.000 2.399 48 K HA 0.603 4.923 4.320 0.000 0.000 0.204 48 K C 0.917 177.505 176.600 -0.019 0.000 1.023 48 K CA 0.372 56.661 56.287 0.002 0.000 1.127 48 K CB 0.238 32.741 32.500 0.004 0.000 0.856 48 K HN 0.583 nan 8.250 nan 0.000 0.514 49 A N 2.456 125.254 122.820 -0.037 0.000 2.640 49 A HA -0.211 4.109 4.320 0.000 0.000 0.300 49 A C -0.276 177.267 177.584 -0.068 0.000 1.499 49 A CA 1.086 53.083 52.037 -0.067 0.000 0.759 49 A CB -2.006 16.964 19.000 -0.051 0.000 1.048 49 A HN 0.437 nan 8.150 nan 0.000 0.450 50 D N -0.233 120.124 120.400 -0.071 0.000 2.467 50 D HA 0.469 5.109 4.640 0.000 0.000 0.220 50 D C 0.819 177.068 176.300 -0.085 0.000 1.103 50 D CA -0.516 53.448 54.000 -0.060 0.000 0.886 50 D CB 0.224 41.003 40.800 -0.035 0.000 1.025 50 D HN 0.225 nan 8.370 nan 0.000 0.514 51 N N 1.256 119.904 118.700 -0.085 0.000 2.461 51 N HA -0.080 4.661 4.740 0.000 0.000 0.188 51 N C 1.351 176.820 175.510 -0.069 0.000 1.134 51 N CA 0.244 53.235 53.050 -0.098 0.000 0.878 51 N CB 0.211 38.643 38.487 -0.091 0.000 0.972 51 N HN 0.423 nan 8.380 nan 0.000 0.456 52 S N -0.980 114.687 115.700 -0.056 0.000 2.489 52 S HA -0.043 4.427 4.470 0.000 0.000 0.228 52 S C 1.715 176.276 174.600 -0.065 0.000 0.995 52 S CA 0.498 58.668 58.200 -0.050 0.000 0.934 52 S CB -0.413 62.758 63.200 -0.048 0.000 0.771 52 S HN 0.142 nan 8.310 nan 0.000 0.522 53 V N -1.098 118.788 119.914 -0.045 0.000 3.608 53 V HA 0.445 4.565 4.120 0.000 0.000 0.269 53 V C 0.729 176.929 176.094 0.177 0.000 1.245 53 V CA -0.256 62.050 62.300 0.012 0.000 1.138 53 V CB -0.958 30.916 31.823 0.085 0.000 0.841 53 V HN 0.392 nan 8.190 nan 0.000 0.451 54 I N 1.024 121.606 120.570 0.021 0.000 2.395 54 I HA 0.257 4.427 4.170 0.000 0.000 0.289 54 I C -0.340 175.799 176.117 0.037 0.000 1.023 54 I CA -0.270 61.004 61.300 -0.044 0.000 1.350 54 I CB 1.853 39.719 38.000 -0.223 0.000 1.409 54 I HN -0.074 nan 8.210 nan 0.000 0.507 55 V N 7.529 127.499 119.914 0.094 0.000 2.288 55 V HA 0.306 4.426 4.120 0.000 0.000 0.266 55 V C 0.658 176.818 176.094 0.110 0.000 1.048 55 V CA -0.776 61.546 62.300 0.037 0.000 0.842 55 V CB 0.901 32.621 31.823 -0.171 0.000 1.064 55 V HN 0.894 nan 8.190 nan 0.000 0.472 56 A N 4.097 126.959 122.820 0.071 0.000 2.615 56 A HA 0.029 4.349 4.320 0.000 0.000 0.240 56 A C 1.829 179.476 177.584 0.104 0.000 1.003 56 A CA 0.935 53.015 52.037 0.072 0.000 0.778 56 A CB 0.007 19.035 19.000 0.047 0.000 0.907 56 A HN 1.154 nan 8.150 nan 0.000 0.507 57 T N 0.081 114.707 114.554 0.121 0.000 2.849 57 T HA -0.229 4.121 4.350 0.000 0.000 0.270 57 T C 1.244 175.972 174.700 0.047 0.000 1.066 57 T CA 1.978 64.129 62.100 0.084 0.000 1.130 57 T CB -0.424 68.497 68.868 0.089 0.000 0.864 57 T HN 0.743 nan 8.240 nan 0.000 0.481 58 D N 1.369 121.802 120.400 0.056 0.000 2.123 58 D HA -0.093 4.547 4.640 0.000 0.000 0.196 58 D C 2.236 178.580 176.300 0.073 0.000 0.992 58 D CA 1.464 55.500 54.000 0.059 0.000 0.833 58 D CB -0.332 40.503 40.800 0.058 0.000 0.954 58 D HN 0.466 nan 8.370 nan 0.000 0.455 59 S N -0.526 115.226 115.700 0.087 0.000 2.423 59 S HA -0.057 4.413 4.470 0.000 0.000 0.231 59 S C 2.078 176.764 174.600 0.142 0.000 1.014 59 S CA 0.446 58.717 58.200 0.117 0.000 0.965 59 S CB -0.196 63.084 63.200 0.133 0.000 0.785 59 S HN 0.362 nan 8.310 nan 0.000 0.495 60 I N 1.738 122.379 120.570 0.117 0.000 2.179 60 I HA -0.211 3.959 4.170 0.000 0.000 0.242 60 I C 2.559 178.711 176.117 0.059 0.000 1.088 60 I CA 1.216 62.594 61.300 0.131 0.000 1.357 60 I CB -0.416 37.548 38.000 -0.061 0.000 1.051 60 I HN 0.281 nan 8.210 nan 0.000 0.409 61 K N 1.496 121.889 120.400 -0.012 0.000 2.001 61 K HA -0.248 4.072 4.320 0.000 0.000 0.214 61 K C 1.999 178.513 176.600 -0.143 0.000 1.050 61 K CA 2.147 58.361 56.287 -0.122 0.000 0.934 61 K CB -0.123 32.351 32.500 -0.043 0.000 0.718 61 K HN 0.219 nan 8.250 nan 0.000 0.443 62 N N 0.324 119.054 118.700 0.050 0.000 2.061 62 N HA -0.155 4.585 4.740 0.000 0.000 0.193 62 N C 1.788 177.346 175.510 0.079 0.000 1.030 62 N CA 2.106 55.242 53.050 0.144 0.000 0.856 62 N CB -1.030 37.537 38.487 0.134 0.000 1.023 62 N HN 0.307 nan 8.380 nan 0.000 0.424 63 T N 1.711 116.293 114.554 0.046 0.000 2.737 63 T HA -0.067 4.283 4.350 0.000 0.000 0.269 63 T C 2.085 176.742 174.700 -0.073 0.000 1.040 63 T CA 0.801 62.875 62.100 -0.043 0.000 1.142 63 T CB -0.239 68.608 68.868 -0.035 0.000 0.861 63 T HN 0.216 nan 8.240 nan 0.000 0.456 64 I N -0.349 120.190 120.570 -0.052 0.000 2.226 64 I HA -0.173 3.997 4.170 0.000 0.000 0.245 64 I C 2.181 178.314 176.117 0.026 0.000 1.100 64 I CA 1.338 62.603 61.300 -0.059 0.000 1.374 64 I CB -0.316 37.579 38.000 -0.176 0.000 1.057 64 I HN 0.205 nan 8.210 nan 0.000 0.413 65 Y N 0.583 120.935 120.300 0.087 0.000 2.145 65 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 65 Y C 2.389 178.319 175.900 0.051 0.000 1.145 65 Y CA 1.173 59.316 58.100 0.072 0.000 1.148 65 Y CB -0.848 37.646 38.460 0.057 0.000 0.981 65 Y HN 0.069 nan 8.280 nan 0.000 0.507 66 I N -0.690 119.983 120.570 0.172 0.000 2.179 66 I HA -0.327 3.843 4.170 0.000 0.000 0.242 66 I C 2.222 178.371 176.117 0.054 0.000 1.088 66 I CA 1.926 63.273 61.300 0.079 0.000 1.357 66 I CB -0.680 37.328 38.000 0.014 0.000 1.051 66 I HN 0.151 nan 8.210 nan 0.000 0.409 67 T N 0.562 115.130 114.554 0.024 0.000 2.759 67 T HA -0.189 4.161 4.350 0.000 0.000 0.269 67 T C 1.964 176.816 174.700 0.255 0.000 1.042 67 T CA 1.415 63.547 62.100 0.054 0.000 1.140 67 T CB -0.377 68.443 68.868 -0.080 0.000 0.864 67 T HN 0.486 nan 8.240 nan 0.000 0.455 68 A N 1.300 124.292 122.820 0.287 0.000 2.015 68 A HA -0.016 4.304 4.320 0.000 0.000 0.219 68 A C 2.178 179.776 177.584 0.025 0.000 1.163 68 A CA 1.717 53.810 52.037 0.094 0.000 0.646 68 A CB -0.374 18.647 19.000 0.036 0.000 0.806 68 A HN 0.389 nan 8.150 nan 0.000 0.448 69 K N 0.096 120.538 120.400 0.070 0.000 2.167 69 K HA -0.016 4.305 4.320 0.000 0.000 0.203 69 K C 1.559 178.177 176.600 0.030 0.000 1.052 69 K CA 1.476 57.788 56.287 0.043 0.000 0.956 69 K CB -0.180 32.351 32.500 0.052 0.000 0.735 69 K HN 0.525 nan 8.250 nan 0.000 0.451 70 Q N 0.134 119.957 119.800 0.037 0.000 2.220 70 Q HA 0.233 4.573 4.340 0.000 0.000 0.205 70 Q C -0.660 175.356 176.000 0.027 0.000 0.865 70 Q CA -0.189 55.629 55.803 0.024 0.000 0.960 70 Q CB 0.562 29.308 28.738 0.013 0.000 1.097 70 Q HN 0.199 nan 8.270 nan 0.000 0.493 71 N N 0.225 118.948 118.700 0.038 0.000 2.708 71 N HA 0.359 5.100 4.740 0.000 0.000 0.257 71 N C -3.010 172.489 175.510 -0.017 0.000 1.373 71 N CA -1.498 51.576 53.050 0.040 0.000 0.843 71 N CB 2.039 40.594 38.487 0.114 0.000 1.503 71 N HN -0.228 nan 8.380 nan 0.000 0.504 72 P HA 0.098 nan 4.420 nan 0.000 0.275 72 P C 0.854 178.012 177.300 -0.236 0.000 1.228 72 P CA -0.322 62.694 63.100 -0.139 0.000 0.786 72 P CB 0.734 32.369 31.700 -0.109 0.000 0.927 73 V N -1.032 118.597 119.914 -0.476 0.000 3.621 73 V HA 0.229 4.349 4.120 0.000 0.000 0.285 73 V C 0.526 176.284 176.094 -0.560 0.000 1.346 73 V CA 0.490 62.340 62.300 -0.750 0.000 1.104 73 V CB -0.378 30.915 31.823 -0.883 0.000 0.913 73 V HN 0.604 nan 8.190 nan 0.000 0.432 74 T N 1.598 115.863 114.554 -0.481 0.000 2.909 74 T HA 0.637 4.987 4.350 0.000 0.000 0.299 74 T C -3.110 171.475 174.700 -0.191 0.000 1.073 74 T CA -1.600 60.277 62.100 -0.371 0.000 0.999 74 T CB 2.356 70.911 68.868 -0.522 0.000 1.098 74 T HN 0.254 nan 8.240 nan 0.000 0.477 75 P HA 0.332 nan 4.420 nan 0.000 0.277 75 P C -2.133 175.083 177.300 -0.140 0.000 1.240 75 P CA -1.508 61.527 63.100 -0.107 0.000 0.798 75 P CB 0.540 32.255 31.700 0.024 0.000 0.979 76 P HA -0.235 nan 4.420 nan 0.000 0.218 76 P C 1.220 178.418 177.300 -0.170 0.000 1.154 76 P CA 1.697 64.725 63.100 -0.120 0.000 0.872 76 P CB -0.003 31.606 31.700 -0.152 0.000 0.790 77 E N -0.800 119.188 120.200 -0.355 0.000 2.114 77 E HA -0.191 4.159 4.350 0.000 0.000 0.199 77 E C 1.967 178.298 176.600 -0.448 0.000 1.008 77 E CA 0.988 57.014 56.400 -0.624 0.000 0.810 77 E CB -1.094 27.679 29.700 -1.545 0.000 0.739 77 E HN 0.157 nan 8.360 nan 0.000 0.456 78 L N -0.354 120.710 121.223 -0.266 0.000 1.988 78 L HA -0.063 4.277 4.340 0.000 0.000 0.207 78 L C 2.015 178.855 176.870 -0.050 0.000 1.071 78 L CA 1.600 56.378 54.840 -0.103 0.000 0.744 78 L CB -0.879 41.174 42.059 -0.010 0.000 0.893 78 L HN 0.145 nan 8.230 nan 0.000 0.433 79 F N 0.766 120.618 119.950 -0.165 0.000 2.065 79 F HA -0.164 4.363 4.527 0.000 0.000 0.298 79 F C 2.253 177.983 175.800 -0.118 0.000 1.112 79 F CA 1.921 59.839 58.000 -0.137 0.000 1.212 79 F CB -1.163 37.747 39.000 -0.150 0.000 0.975 79 F HN 0.171 nan 8.300 nan 0.000 0.476 80 G N -0.957 107.727 108.800 -0.195 0.000 2.469 80 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 80 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 80 G C 1.774 176.531 174.900 -0.238 0.000 1.136 80 G CA 1.175 46.114 45.100 -0.268 0.000 0.759 80 G HN 0.472 nan 8.290 nan 0.000 0.562 81 S N 0.327 115.912 115.700 -0.192 0.000 2.387 81 S HA 0.035 4.505 4.470 0.000 0.000 0.226 81 S C 2.247 176.772 174.600 -0.125 0.000 1.026 81 S CA 0.679 58.795 58.200 -0.140 0.000 0.972 81 S CB -0.134 62.984 63.200 -0.136 0.000 0.814 81 S HN 0.391 nan 8.310 nan 0.000 0.477 82 I N 0.968 121.446 120.570 -0.154 0.000 2.202 82 I HA -0.146 4.024 4.170 0.000 0.000 0.242 82 I C 2.302 178.318 176.117 -0.169 0.000 1.091 82 I CA 0.795 62.016 61.300 -0.132 0.000 1.368 82 I CB -0.264 37.672 38.000 -0.106 0.000 1.058 82 I HN 0.237 nan 8.210 nan 0.000 0.410 83 L N 1.113 122.143 121.223 -0.322 0.000 2.046 83 L HA -0.066 4.275 4.340 0.000 0.000 0.208 83 L C 2.304 179.185 176.870 0.018 0.000 1.077 83 L CA 2.181 56.850 54.840 -0.286 0.000 0.747 83 L CB -1.319 40.406 42.059 -0.557 0.000 0.896 83 L HN 0.182 nan 8.230 nan 0.000 0.432 84 G N -2.183 106.610 108.800 -0.011 0.000 2.404 84 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 84 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 84 G C 1.456 176.424 174.900 0.113 0.000 1.174 84 G CA 1.033 46.180 45.100 0.078 0.000 0.780 84 G HN 0.395 nan 8.290 nan 0.000 0.537 85 T N 0.163 114.734 114.554 0.028 0.000 2.665 85 T HA -0.219 4.131 4.350 0.000 0.000 0.268 85 T C 2.005 176.717 174.700 0.019 0.000 1.035 85 T CA 1.872 63.981 62.100 0.015 0.000 1.151 85 T CB -0.443 68.417 68.868 -0.014 0.000 0.862 85 T HN 0.627 nan 8.240 nan 0.000 0.438 86 H N 0.337 119.341 119.070 -0.110 0.000 2.325 86 H HA -0.161 4.395 4.556 0.000 0.000 0.293 86 H C 1.826 177.046 175.328 -0.180 0.000 1.106 86 H CA 2.052 57.970 56.048 -0.217 0.000 1.247 86 H CB -0.581 28.941 29.762 -0.400 0.000 1.359 86 H HN 0.423 nan 8.280 nan 0.000 0.488 87 F N 0.552 120.528 119.950 0.043 0.000 2.186 87 F HA -0.105 4.422 4.527 0.000 0.000 0.299 87 F C 2.597 178.403 175.800 0.010 0.000 1.090 87 F CA 1.320 59.361 58.000 0.069 0.000 1.307 87 F CB -0.364 38.663 39.000 0.044 0.000 1.019 87 F HN 0.362 nan 8.300 nan 0.000 0.489 88 I N -2.019 118.623 120.570 0.119 0.000 2.617 88 I HA -0.096 4.074 4.170 0.000 0.000 0.256 88 I C 1.682 177.805 176.117 0.011 0.000 1.167 88 I CA 1.450 62.778 61.300 0.048 0.000 1.469 88 I CB -0.541 37.477 38.000 0.029 0.000 1.098 88 I HN 0.165 nan 8.210 nan 0.000 0.436 89 E N 1.784 121.949 120.200 -0.059 0.000 2.075 89 E HA -0.152 4.198 4.350 0.000 0.000 0.190 89 E C 2.024 178.499 176.600 -0.207 0.000 0.969 89 E CA 0.709 57.043 56.400 -0.110 0.000 0.815 89 E CB 0.009 29.634 29.700 -0.125 0.000 0.776 89 E HN 0.348 nan 8.360 nan 0.000 0.457 90 K N 0.455 120.615 120.400 -0.401 0.000 2.103 90 K HA -0.115 4.206 4.320 0.000 0.000 0.207 90 K C -0.158 176.029 176.600 -0.689 0.000 1.048 90 K CA 1.145 57.025 56.287 -0.678 0.000 0.930 90 K CB -0.023 31.790 32.500 -1.145 0.000 0.716 90 K HN 0.010 nan 8.250 nan 0.000 0.444 91 Y N 0.152 120.403 120.300 -0.081 0.000 2.393 91 Y HA 0.320 4.870 4.550 0.000 0.000 0.341 91 Y C 0.585 176.499 175.900 0.024 0.000 0.988 91 Y CA -1.135 56.981 58.100 0.026 0.000 1.078 91 Y CB 1.613 40.103 38.460 0.051 0.000 1.203 91 Y HN -0.053 nan 8.280 nan 0.000 0.453 92 N N 0.919 119.771 118.700 0.252 0.000 2.415 92 N HA -0.122 4.618 4.740 0.000 0.000 0.176 92 N C 1.093 176.724 175.510 0.201 0.000 1.042 92 N CA 0.676 53.843 53.050 0.194 0.000 0.902 92 N CB -0.001 38.582 38.487 0.161 0.000 0.986 92 N HN 0.787 nan 8.380 nan 0.000 0.447 93 H N -0.425 118.635 119.070 -0.018 0.000 2.526 93 H HA 0.330 4.886 4.556 0.000 0.000 0.274 93 H C -0.126 174.935 175.328 -0.446 0.000 0.999 93 H CA -0.439 55.533 56.048 -0.125 0.000 1.157 93 H CB -0.124 29.640 29.762 0.003 0.000 1.407 93 H HN -0.013 nan 8.280 nan 0.000 0.568 94 I N 2.763 122.919 120.570 -0.690 0.000 2.382 94 I HA 0.115 4.285 4.170 0.000 0.000 0.286 94 I C 0.335 176.112 176.117 -0.567 0.000 1.002 94 I CA -0.450 60.468 61.300 -0.636 0.000 1.135 94 I CB 1.434 39.194 38.000 -0.399 0.000 1.288 94 I HN 0.177 nan 8.210 nan 0.000 0.448 95 H N 5.160 124.202 119.070 -0.047 0.000 2.986 95 H HA 0.615 5.171 4.556 0.000 0.000 0.267 95 H C 0.060 175.349 175.328 -0.064 0.000 1.072 95 H CA -0.042 55.987 56.048 -0.030 0.000 1.202 95 H CB 0.788 30.547 29.762 -0.005 0.000 1.535 95 H HN 0.511 nan 8.280 nan 0.000 0.522 96 A N 1.001 123.777 122.820 -0.073 0.000 2.515 96 A HA 0.769 5.090 4.320 0.000 0.000 0.298 96 A C -1.109 176.236 177.584 -0.399 0.000 1.059 96 A CA -0.246 51.663 52.037 -0.214 0.000 0.698 96 A CB 1.695 20.578 19.000 -0.196 0.000 1.289 96 A HN 0.228 nan 8.150 nan 0.000 0.404 97 A N 2.115 124.632 122.820 -0.506 0.000 2.375 97 A HA 0.711 5.031 4.320 0.000 0.000 0.295 97 A C -1.158 176.107 177.584 -0.532 0.000 1.066 97 A CA -0.543 51.215 52.037 -0.465 0.000 0.722 97 A CB 0.725 19.608 19.000 -0.196 0.000 1.206 97 A HN 0.825 nan 8.150 nan 0.000 0.435 98 H N 1.832 120.804 119.070 -0.163 0.000 2.504 98 H HA 0.503 5.059 4.556 0.000 0.000 0.322 98 H C -0.992 174.246 175.328 -0.150 0.000 1.055 98 H CA -0.454 55.515 56.048 -0.132 0.000 1.231 98 H CB 1.627 31.318 29.762 -0.119 0.000 1.417 98 H HN 0.319 nan 8.280 nan 0.000 0.472 99 V N 3.864 123.761 119.914 -0.029 0.000 2.448 99 V HA 0.187 4.307 4.120 0.000 0.000 0.295 99 V C -0.003 176.052 176.094 -0.065 0.000 1.025 99 V CA -0.794 61.460 62.300 -0.076 0.000 0.859 99 V CB 1.946 33.703 31.823 -0.111 0.000 0.988 99 V HN 0.737 nan 8.190 nan 0.000 0.431 100 N N 4.451 123.111 118.700 -0.067 0.000 2.399 100 N HA 0.651 5.391 4.740 0.000 0.000 0.284 100 N C -1.350 174.125 175.510 -0.058 0.000 1.025 100 N CA -0.465 52.545 53.050 -0.066 0.000 0.885 100 N CB 1.245 39.694 38.487 -0.062 0.000 1.339 100 N HN 0.617 nan 8.380 nan 0.000 0.487 101 I N 3.059 123.588 120.570 -0.067 0.000 2.436 101 I HA 0.390 4.560 4.170 0.000 0.000 0.289 101 I C -0.721 175.332 176.117 -0.107 0.000 1.010 101 I CA -1.165 60.101 61.300 -0.056 0.000 1.098 101 I CB 1.985 39.972 38.000 -0.022 0.000 1.266 101 I HN 0.180 nan 8.210 nan 0.000 0.434 102 V N 5.360 125.192 119.914 -0.137 0.000 2.357 102 V HA 0.271 4.392 4.120 0.000 0.000 0.284 102 V C -0.261 175.578 176.094 -0.425 0.000 1.018 102 V CA -0.475 61.680 62.300 -0.243 0.000 0.841 102 V CB 1.623 33.318 31.823 -0.214 0.000 0.991 102 V HN 0.815 nan 8.190 nan 0.000 0.437 103 C N 4.839 123.912 119.300 -0.378 0.000 2.330 103 C HA 0.537 4.997 4.460 0.000 0.000 0.344 103 C C 0.290 175.020 174.990 -0.433 0.000 1.273 103 C CA -0.525 58.284 59.018 -0.349 0.000 1.879 103 C CB -0.426 27.180 27.740 -0.223 0.000 2.376 103 C HN 0.886 nan 8.230 nan 0.000 0.534 104 H N 1.513 120.527 119.070 -0.092 0.000 2.458 104 H HA 0.415 4.971 4.556 0.000 0.000 0.330 104 H C -0.023 175.152 175.328 -0.255 0.000 1.111 104 H CA -0.447 55.487 56.048 -0.190 0.000 1.245 104 H CB 0.777 30.392 29.762 -0.246 0.000 1.456 104 H HN 0.507 nan 8.280 nan 0.000 0.488 105 R N 2.414 122.816 120.500 -0.162 0.000 2.347 105 R HA 0.061 4.401 4.340 0.000 0.000 0.304 105 R C -0.854 175.291 176.300 -0.259 0.000 1.072 105 R CA 0.217 56.238 56.100 -0.132 0.000 0.980 105 R CB 0.603 30.884 30.300 -0.032 0.000 0.986 105 R HN 0.683 nan 8.270 nan 0.000 0.448 106 W N 2.240 123.565 121.300 0.042 0.000 2.237 106 W HA 0.154 4.814 4.660 0.000 0.000 0.289 106 W C -0.472 176.127 176.519 0.134 0.000 0.988 106 W CA -0.645 56.719 57.345 0.032 0.000 1.671 106 W CB 1.900 31.255 29.460 -0.174 0.000 1.746 106 W HN 0.431 nan 8.180 nan 0.000 0.380 107 T N 2.312 117.136 114.554 0.450 0.000 2.897 107 T HA 0.191 4.541 4.350 0.000 0.000 0.294 107 T C 0.344 175.297 174.700 0.422 0.000 1.004 107 T CA -0.343 61.977 62.100 0.367 0.000 1.106 107 T CB 0.838 69.844 68.868 0.230 0.000 0.949 107 T HN 0.193 nan 8.240 nan 0.000 0.520 108 R N 3.394 124.081 120.500 0.312 0.000 2.401 108 R HA 0.208 4.548 4.340 0.000 0.000 0.299 108 R C 0.333 176.609 176.300 -0.040 0.000 1.064 108 R CA -0.239 55.858 56.100 -0.005 0.000 1.000 108 R CB 0.265 30.536 30.300 -0.047 0.000 0.973 108 R HN 0.639 nan 8.270 nan 0.000 0.438 109 M N 2.725 122.240 119.600 -0.142 0.000 2.252 109 M HA -0.045 4.435 4.480 0.000 0.000 0.333 109 M C -0.318 175.955 176.300 -0.046 0.000 1.111 109 M CA 0.861 56.114 55.300 -0.078 0.000 1.140 109 M CB 0.548 33.064 32.600 -0.140 0.000 1.538 109 M HN 0.455 nan 8.290 nan 0.000 0.448 110 D N 3.692 124.084 120.400 -0.013 0.000 2.485 110 D HA 0.297 4.938 4.640 0.000 0.000 0.256 110 D C -0.544 175.757 176.300 0.002 0.000 1.141 110 D CA -0.093 53.907 54.000 -0.001 0.000 0.942 110 D CB 0.380 41.186 40.800 0.011 0.000 1.003 110 D HN 0.288 nan 8.370 nan 0.000 0.507 111 I N 1.704 122.279 120.570 0.008 0.000 2.416 111 I HA 0.031 4.201 4.170 0.000 0.000 0.288 111 I C 0.673 176.795 176.117 0.008 0.000 1.051 111 I CA -0.024 61.285 61.300 0.015 0.000 1.375 111 I CB 0.907 38.938 38.000 0.051 0.000 1.407 111 I HN 0.253 nan 8.210 nan 0.000 0.516 112 D N 5.073 125.477 120.400 0.006 0.000 3.018 112 D HA -0.218 4.422 4.640 0.000 0.000 0.224 112 D C 1.161 177.462 176.300 0.001 0.000 1.185 112 D CA 1.604 55.606 54.000 0.003 0.000 0.858 112 D CB -1.110 39.690 40.800 0.000 0.000 1.112 112 D HN 1.116 nan 8.370 nan 0.000 0.415 113 G N -0.710 108.091 108.800 0.003 0.000 2.157 113 G HA2 -0.310 3.650 3.960 0.000 0.000 0.239 113 G HA3 -0.310 3.650 3.960 0.000 0.000 0.239 113 G C -0.027 174.872 174.900 -0.001 0.000 0.982 113 G CA 0.360 45.462 45.100 0.003 0.000 0.650 113 G HN 0.495 nan 8.290 nan 0.000 0.527 114 K N 0.588 120.983 120.400 -0.007 0.000 2.426 114 K HA 0.533 4.853 4.320 0.000 0.000 0.254 114 K C -3.063 173.522 176.600 -0.024 0.000 0.936 114 K CA -2.301 53.975 56.287 -0.019 0.000 0.801 114 K CB 2.675 35.156 32.500 -0.032 0.000 1.139 114 K HN -0.096 nan 8.250 nan 0.000 0.424 115 P HA -0.121 nan 4.420 nan 0.000 0.256 115 P C -0.576 176.687 177.300 -0.061 0.000 1.189 115 P CA 0.309 63.390 63.100 -0.031 0.000 0.808 115 P CB 0.054 31.742 31.700 -0.019 0.000 0.793 116 H N 6.987 125.948 119.070 -0.182 0.000 2.871 116 H HA 0.009 4.565 4.556 0.000 0.000 0.355 116 H C -1.287 173.867 175.328 -0.291 0.000 1.092 116 H CA -1.035 54.859 56.048 -0.256 0.000 1.420 116 H CB 0.708 30.271 29.762 -0.332 0.000 1.400 116 H HN 0.278 nan 8.280 nan 0.000 0.604 117 P HA -0.101 nan 4.420 nan 0.000 0.213 117 P C 0.622 177.940 177.300 0.030 0.000 1.170 117 P CA 1.633 64.687 63.100 -0.076 0.000 0.889 117 P CB 0.181 31.855 31.700 -0.042 0.000 0.782 118 H N -2.763 116.400 119.070 0.154 0.000 2.467 118 H HA 0.561 5.117 4.556 0.000 0.000 0.275 118 H C -0.676 174.561 175.328 -0.151 0.000 1.131 118 H CA -0.422 55.665 56.048 0.065 0.000 0.989 118 H CB -0.001 29.832 29.762 0.119 0.000 1.696 118 H HN -0.149 nan 8.280 nan 0.000 0.574 119 S N 1.214 116.500 115.700 -0.691 0.000 2.594 119 S HA 0.545 5.015 4.470 0.000 0.000 0.296 119 S C -1.152 172.929 174.600 -0.865 0.000 1.124 119 S CA -0.497 57.292 58.200 -0.684 0.000 1.011 119 S CB 0.948 63.633 63.200 -0.858 0.000 1.016 119 S HN 0.272 nan 8.310 nan 0.000 0.485 120 F N 1.858 121.730 119.950 -0.130 0.000 2.611 120 F HA 0.706 5.233 4.527 0.000 0.000 0.324 120 F C -0.129 175.747 175.800 0.127 0.000 1.061 120 F CA -1.129 56.872 58.000 0.002 0.000 0.954 120 F CB 1.088 40.102 39.000 0.024 0.000 1.301 120 F HN 0.390 nan 8.300 nan 0.000 0.482 121 I N 1.060 121.926 120.570 0.494 0.000 2.647 121 I HA 0.548 4.719 4.170 0.000 0.000 0.295 121 I C -0.699 175.695 176.117 0.462 0.000 1.078 121 I CA -1.091 60.473 61.300 0.440 0.000 1.048 121 I CB 1.699 39.828 38.000 0.215 0.000 1.239 121 I HN 0.584 nan 8.210 nan 0.000 0.421 122 R N 5.078 125.748 120.500 0.283 0.000 2.893 122 R HA 0.139 4.479 4.340 0.000 0.000 0.243 122 R C 0.280 176.585 176.300 0.008 0.000 1.481 122 R CA -0.254 55.794 56.100 -0.086 0.000 1.250 122 R CB -0.358 29.775 30.300 -0.277 0.000 1.213 122 R HN 0.637 nan 8.270 nan 0.000 0.609 123 D N 0.526 120.958 120.400 0.054 0.000 2.338 123 D HA 0.012 4.652 4.640 0.000 0.000 0.239 123 D C -0.640 175.683 176.300 0.037 0.000 1.095 123 D CA 0.062 54.099 54.000 0.061 0.000 0.888 123 D CB 0.135 40.990 40.800 0.091 0.000 0.899 123 D HN 0.253 nan 8.370 nan 0.000 0.525 124 S N -1.000 114.703 115.700 0.005 0.000 2.715 124 S HA 0.064 4.534 4.470 0.000 0.000 0.290 124 S C -0.637 173.953 174.600 -0.018 0.000 1.008 124 S CA -0.533 57.670 58.200 0.006 0.000 0.850 124 S CB 1.037 64.257 63.200 0.034 0.000 1.059 124 S HN -0.121 nan 8.310 nan 0.000 0.455 125 E N 1.752 121.946 120.200 -0.011 0.000 2.502 125 E HA 0.164 4.514 4.350 0.000 0.000 0.194 125 E C 0.593 177.199 176.600 0.010 0.000 1.062 125 E CA 0.251 56.644 56.400 -0.012 0.000 0.867 125 E CB 0.045 29.738 29.700 -0.012 0.000 0.888 125 E HN 0.629 nan 8.360 nan 0.000 0.510 126 E N 0.948 121.161 120.200 0.023 0.000 2.459 126 E HA -0.051 4.300 4.350 0.000 0.000 0.264 126 E C -0.361 176.265 176.600 0.042 0.000 1.055 126 E CA 0.483 56.911 56.400 0.047 0.000 0.957 126 E CB 0.445 30.197 29.700 0.086 0.000 0.952 126 E HN -0.160 nan 8.360 nan 0.000 0.448 127 K N 2.718 123.146 120.400 0.046 0.000 2.477 127 K HA 0.372 4.692 4.320 0.000 0.000 0.255 127 K C -0.824 175.795 176.600 0.032 0.000 0.952 127 K CA -0.887 55.394 56.287 -0.009 0.000 0.826 127 K CB 2.048 34.509 32.500 -0.065 0.000 1.331 127 K HN 0.481 nan 8.250 nan 0.000 0.437 128 R N 1.620 122.089 120.500 -0.052 0.000 2.387 128 R HA 0.370 4.711 4.340 0.000 0.000 0.314 128 R C -1.105 175.113 176.300 -0.137 0.000 0.958 128 R CA -0.225 55.840 56.100 -0.060 0.000 0.846 128 R CB 0.760 30.886 30.300 -0.290 0.000 1.147 128 R HN 0.731 nan 8.270 nan 0.000 0.447 129 N N 1.795 120.421 118.700 -0.123 0.000 2.321 129 N HA 0.570 5.310 4.740 0.000 0.000 0.290 129 N C -1.664 173.739 175.510 -0.179 0.000 1.212 129 N CA -0.945 52.013 53.050 -0.153 0.000 0.767 129 N CB 2.696 41.101 38.487 -0.137 0.000 1.494 129 N HN 0.370 nan 8.380 nan 0.000 0.479 130 V N -1.789 118.028 119.914 -0.162 0.000 2.932 130 V HA 0.536 4.656 4.120 0.000 0.000 0.307 130 V C -1.559 174.457 176.094 -0.130 0.000 1.147 130 V CA -0.670 61.529 62.300 -0.168 0.000 0.951 130 V CB 1.972 33.683 31.823 -0.186 0.000 1.031 130 V HN 0.767 nan 8.190 nan 0.000 0.426 131 Q N 2.995 122.726 119.800 -0.116 0.000 2.363 131 Q HA 0.665 5.005 4.340 0.000 0.000 0.265 131 Q C -1.866 174.101 176.000 -0.054 0.000 1.032 131 Q CA -0.550 55.205 55.803 -0.080 0.000 0.746 131 Q CB 2.050 30.743 28.738 -0.076 0.000 1.237 131 Q HN 0.861 nan 8.270 nan 0.000 0.475 132 V N 4.482 124.364 119.914 -0.053 0.000 2.347 132 V HA 0.325 4.446 4.120 0.000 0.000 0.280 132 V C -0.419 175.676 176.094 0.001 0.000 1.021 132 V CA -0.531 61.745 62.300 -0.039 0.000 0.847 132 V CB 1.567 33.337 31.823 -0.088 0.000 0.990 132 V HN 0.730 nan 8.190 nan 0.000 0.444 133 D N 3.772 124.197 120.400 0.041 0.000 2.344 133 D HA 0.469 5.109 4.640 0.000 0.000 0.239 133 D C -0.837 175.475 176.300 0.021 0.000 1.064 133 D CA -0.110 53.942 54.000 0.087 0.000 0.829 133 D CB 2.603 43.502 40.800 0.165 0.000 1.129 133 D HN 0.262 nan 8.370 nan 0.000 0.506 134 V N 3.110 122.988 119.914 -0.060 0.000 2.376 134 V HA 0.279 4.399 4.120 0.000 0.000 0.287 134 V C -0.005 176.049 176.094 -0.067 0.000 1.015 134 V CA -0.721 61.552 62.300 -0.045 0.000 0.834 134 V CB 1.799 33.593 31.823 -0.049 0.000 1.001 134 V HN 0.259 nan 8.190 nan 0.000 0.428 135 V N 3.402 123.310 119.914 -0.010 0.000 2.448 135 V HA 0.392 4.512 4.120 0.000 0.000 0.295 135 V C 0.239 176.348 176.094 0.025 0.000 1.025 135 V CA -0.916 61.386 62.300 0.004 0.000 0.859 135 V CB 1.792 33.633 31.823 0.029 0.000 0.988 135 V HN 0.923 nan 8.190 nan 0.000 0.431 136 E N 2.961 123.185 120.200 0.040 0.000 2.491 136 E HA 0.309 4.659 4.350 0.000 0.000 0.250 136 E C 1.290 177.909 176.600 0.031 0.000 1.061 136 E CA 1.226 57.656 56.400 0.049 0.000 0.942 136 E CB -0.013 29.744 29.700 0.095 0.000 0.957 136 E HN 1.117 nan 8.360 nan 0.000 0.480 137 G N 4.363 113.180 108.800 0.027 0.000 2.199 137 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 137 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 137 G C 0.559 175.474 174.900 0.024 0.000 0.982 137 G CA 0.484 45.597 45.100 0.020 0.000 0.632 137 G HN 0.593 nan 8.290 nan 0.000 0.529 138 K N 0.383 120.801 120.400 0.030 0.000 2.506 138 K HA 0.484 4.804 4.320 0.000 0.000 0.204 138 K C 1.369 177.997 176.600 0.046 0.000 1.045 138 K CA 0.180 56.487 56.287 0.033 0.000 1.074 138 K CB 1.313 33.831 32.500 0.030 0.000 0.842 138 K HN 1.379 nan 8.250 nan 0.000 0.514 139 G N 2.253 111.085 108.800 0.054 0.000 2.562 139 G HA2 -0.285 3.675 3.960 0.000 0.000 0.250 139 G HA3 -0.285 3.675 3.960 0.000 0.000 0.250 139 G C -0.508 174.444 174.900 0.086 0.000 1.269 139 G CA -0.571 44.577 45.100 0.079 0.000 0.919 139 G HN 0.184 nan 8.290 nan 0.000 0.574 140 I N 1.229 121.882 120.570 0.138 0.000 2.439 140 I HA 0.319 4.489 4.170 0.000 0.000 0.285 140 I C -0.992 175.240 176.117 0.192 0.000 1.021 140 I CA -0.566 60.820 61.300 0.142 0.000 1.091 140 I CB 1.946 40.025 38.000 0.132 0.000 1.242 140 I HN 0.322 nan 8.210 nan 0.000 0.439 141 D N 8.148 128.624 120.400 0.126 0.000 2.317 141 D HA 0.494 5.134 4.640 0.000 0.000 0.234 141 D C -0.361 176.013 176.300 0.124 0.000 1.112 141 D CA -0.026 54.048 54.000 0.124 0.000 0.840 141 D CB 2.263 43.110 40.800 0.079 0.000 1.078 141 D HN 0.311 nan 8.370 nan 0.000 0.486 142 I N 2.204 122.889 120.570 0.192 0.000 2.406 142 I HA 0.254 4.424 4.170 0.000 0.000 0.290 142 I C 0.056 176.298 176.117 0.209 0.000 0.999 142 I CA -0.676 60.722 61.300 0.163 0.000 1.124 142 I CB 1.660 39.750 38.000 0.150 0.000 1.289 142 I HN -0.090 nan 8.210 nan 0.000 0.441 143 K N 4.028 124.466 120.400 0.064 0.000 2.292 143 K HA 0.616 4.936 4.320 0.000 0.000 0.257 143 K C -0.968 175.544 176.600 -0.148 0.000 0.940 143 K CA -0.483 55.788 56.287 -0.028 0.000 0.811 143 K CB 2.207 34.657 32.500 -0.082 0.000 1.120 143 K HN 0.466 nan 8.250 nan 0.000 0.428 144 S N 0.863 116.338 115.700 -0.375 0.000 2.532 144 S HA 0.654 5.124 4.470 0.000 0.000 0.301 144 S C -1.116 172.773 174.600 -1.184 0.000 1.083 144 S CA -0.815 57.002 58.200 -0.637 0.000 1.025 144 S CB 1.574 64.448 63.200 -0.544 0.000 1.056 144 S HN 0.687 nan 8.310 nan 0.000 0.494 145 S N 1.140 116.333 115.700 -0.844 0.000 2.596 145 S HA 0.792 5.262 4.470 0.000 0.000 0.270 145 S C -1.552 172.924 174.600 -0.206 0.000 1.155 145 S CA -1.048 56.730 58.200 -0.703 0.000 0.827 145 S CB 0.919 63.898 63.200 -0.368 0.000 1.130 145 S HN 0.699 nan 8.310 nan 0.000 0.467 146 L N -0.835 120.398 121.223 0.015 0.000 2.381 146 L HA 1.032 5.372 4.340 0.000 0.000 0.268 146 L C -0.514 176.401 176.870 0.075 0.000 0.997 146 L CA -0.517 54.447 54.840 0.206 0.000 0.818 146 L CB 1.704 44.001 42.059 0.397 0.000 1.310 146 L HN 1.078 nan 8.230 nan 0.000 0.416 147 S N -0.252 115.486 115.700 0.064 0.000 2.625 147 S HA 0.824 5.294 4.470 0.000 0.000 0.271 147 S C 0.418 175.034 174.600 0.026 0.000 1.161 147 S CA -0.227 57.986 58.200 0.021 0.000 0.820 147 S CB 1.101 64.293 63.200 -0.013 0.000 1.137 147 S HN 2.318 nan 8.310 nan 0.000 0.470 148 G N -0.462 108.343 108.800 0.007 0.000 2.143 148 G HA2 -0.195 3.765 3.960 0.000 0.000 0.249 148 G HA3 -0.195 3.765 3.960 0.000 0.000 0.249 148 G C -0.267 174.635 174.900 0.003 0.000 0.981 148 G CA 0.245 45.348 45.100 0.004 0.000 0.665 148 G HN 1.308 nan 8.290 nan 0.000 0.528 149 L N 2.761 123.984 121.223 0.000 0.000 2.282 149 L HA 0.649 4.989 4.340 0.000 0.000 0.287 149 L C 0.348 177.179 176.870 -0.066 0.000 1.075 149 L CA -0.147 54.682 54.840 -0.019 0.000 0.839 149 L CB 0.601 42.654 42.059 -0.010 0.000 1.219 149 L HN 0.093 nan 8.230 nan 0.000 0.434 150 T N 5.405 119.919 114.554 -0.066 0.000 2.744 150 T HA 0.613 4.963 4.350 0.000 0.000 0.291 150 T C -0.090 174.532 174.700 -0.130 0.000 0.957 150 T CA -0.358 61.690 62.100 -0.088 0.000 1.002 150 T CB 1.042 69.884 68.868 -0.043 0.000 0.919 150 T HN 0.496 nan 8.240 nan 0.000 0.468 151 V N 2.004 121.780 119.914 -0.229 0.000 3.126 151 V HA 0.934 5.054 4.120 0.000 0.000 0.314 151 V C -0.915 175.075 176.094 -0.174 0.000 1.138 151 V CA -1.241 60.879 62.300 -0.300 0.000 1.034 151 V CB 2.076 33.463 31.823 -0.727 0.000 1.075 151 V HN 0.829 nan 8.190 nan 0.000 0.442 152 L N 1.468 122.692 121.223 0.001 0.000 2.592 152 L HA 0.665 5.005 4.340 0.000 0.000 0.258 152 L C -1.263 175.725 176.870 0.196 0.000 0.926 152 L CA -0.535 54.365 54.840 0.101 0.000 0.885 152 L CB 1.996 44.026 42.059 -0.049 0.000 1.380 152 L HN 1.072 nan 8.230 nan 0.000 0.415 153 K N 1.427 121.918 120.400 0.150 0.000 2.426 153 K HA 0.485 4.805 4.320 0.000 0.000 0.254 153 K C -0.040 176.516 176.600 -0.074 0.000 0.936 153 K CA -0.311 55.987 56.287 0.019 0.000 0.801 153 K CB 1.916 34.343 32.500 -0.122 0.000 1.139 153 K HN 0.482 nan 8.250 nan 0.000 0.424 154 S N 1.276 116.934 115.700 -0.070 0.000 2.555 154 S HA -0.029 4.441 4.470 0.000 0.000 0.230 154 S C 0.659 175.230 174.600 -0.049 0.000 0.978 154 S CA 0.482 58.632 58.200 -0.083 0.000 0.934 154 S CB -0.181 62.995 63.200 -0.039 0.000 0.766 154 S HN 0.804 nan 8.310 nan 0.000 0.533 155 T N 0.297 114.825 114.554 -0.044 0.000 2.661 155 T HA 0.382 4.732 4.350 0.000 0.000 0.305 155 T C -1.326 173.352 174.700 -0.035 0.000 1.535 155 T CA -0.398 61.694 62.100 -0.012 0.000 1.000 155 T CB 0.161 69.040 68.868 0.019 0.000 1.811 155 T HN 0.067 nan 8.240 nan 0.000 0.471 156 N N 0.019 118.718 118.700 -0.002 0.000 2.747 156 N HA -0.126 4.614 4.740 0.000 0.000 0.249 156 N C -1.146 174.340 175.510 -0.040 0.000 1.107 156 N CA 1.378 54.419 53.050 -0.016 0.000 0.707 156 N CB -0.780 37.676 38.487 -0.052 0.000 1.054 156 N HN 0.608 nan 8.380 nan 0.000 0.555 157 S N -0.391 115.306 115.700 -0.006 0.000 2.614 157 S HA 0.692 5.162 4.470 0.000 0.000 0.288 157 S C -1.041 173.597 174.600 0.062 0.000 1.137 157 S CA -0.590 57.606 58.200 -0.006 0.000 0.992 157 S CB 1.130 64.304 63.200 -0.044 0.000 1.026 157 S HN 0.240 nan 8.310 nan 0.000 0.486 158 Q N 2.310 122.155 119.800 0.075 0.000 2.484 158 Q HA 0.707 5.047 4.340 0.000 0.000 0.285 158 Q C -1.728 174.336 176.000 0.106 0.000 1.097 158 Q CA -0.864 54.998 55.803 0.099 0.000 0.802 158 Q CB 2.131 30.953 28.738 0.140 0.000 1.444 158 Q HN 0.598 nan 8.270 nan 0.000 0.429 159 F N 2.603 122.476 119.950 -0.129 0.000 3.164 159 F HA 0.479 5.006 4.527 -0.000 0.000 0.375 159 F C -2.078 173.687 175.800 -0.059 0.000 1.257 159 F CA -0.373 57.534 58.000 -0.155 0.000 1.171 159 F CB 0.894 39.850 39.000 -0.072 0.000 1.588 159 F HN 0.650 nan 8.300 nan 0.000 0.604 160 W N 3.146 124.060 121.300 -0.643 0.000 3.062 160 W HA 0.648 5.308 4.660 0.000 0.000 0.336 160 W C 0.293 176.438 176.519 -0.624 0.000 1.224 160 W CA -1.357 55.537 57.345 -0.751 0.000 1.159 160 W CB 1.160 29.883 29.460 -1.229 0.000 1.454 160 W HN 1.086 nan 8.180 nan 0.000 0.569 161 G N 0.871 109.470 108.800 -0.335 0.000 2.157 161 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 161 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 161 G C -0.329 174.331 174.900 -0.399 0.000 0.979 161 G CA 0.171 45.112 45.100 -0.266 0.000 0.650 161 G HN 0.932 nan 8.290 nan 0.000 0.529 162 F N 0.002 119.708 119.950 -0.407 0.000 2.410 162 F HA 0.718 5.244 4.527 -0.000 0.000 0.334 162 F C 0.872 176.610 175.800 -0.103 0.000 1.134 162 F CA -1.603 56.225 58.000 -0.287 0.000 1.227 162 F CB 0.668 39.456 39.000 -0.354 0.000 1.194 162 F HN 0.157 nan 8.300 nan 0.000 0.571 163 L N 4.161 125.484 121.223 0.166 0.000 2.601 163 L HA 0.149 4.489 4.340 0.000 0.000 0.277 163 L C -0.306 176.679 176.870 0.192 0.000 1.219 163 L CA 0.246 55.158 54.840 0.121 0.000 0.915 163 L CB 0.131 42.262 42.059 0.120 0.000 1.160 163 L HN 0.783 nan 8.230 nan 0.000 0.494 164 R N 4.931 125.484 120.500 0.088 0.000 2.589 164 R HA 0.527 4.867 4.340 0.000 0.000 0.293 164 R C -1.085 175.273 176.300 0.097 0.000 0.963 164 R CA -0.747 55.420 56.100 0.112 0.000 0.905 164 R CB 1.800 32.118 30.300 0.030 0.000 1.144 164 R HN 0.785 nan 8.270 nan 0.000 0.459 165 D N 0.268 120.738 120.400 0.116 0.000 3.103 165 D HA -0.084 4.556 4.640 0.000 0.000 0.337 165 D C 0.220 176.551 176.300 0.051 0.000 1.356 165 D CA -0.540 53.516 54.000 0.093 0.000 0.951 165 D CB 0.191 41.080 40.800 0.147 0.000 1.438 165 D HN 0.487 nan 8.370 nan 0.000 0.562 166 E N -0.320 119.865 120.200 -0.026 0.000 2.516 166 E HA -0.130 4.221 4.350 0.000 0.000 0.199 166 E C 0.264 176.679 176.600 -0.309 0.000 1.069 166 E CA 0.764 57.057 56.400 -0.179 0.000 0.876 166 E CB -0.397 29.145 29.700 -0.263 0.000 0.843 166 E HN 0.501 nan 8.360 nan 0.000 0.530 167 Y N 0.947 121.271 120.300 0.040 0.000 2.467 167 Y HA 0.224 4.774 4.550 0.000 0.000 0.250 167 Y C 0.691 176.619 175.900 0.048 0.000 1.155 167 Y CA 0.027 58.149 58.100 0.038 0.000 1.249 167 Y CB 0.851 39.332 38.460 0.034 0.000 1.146 167 Y HN -0.134 nan 8.280 nan 0.000 0.524 168 T N -0.049 114.606 114.554 0.169 0.000 2.909 168 T HA 0.341 4.691 4.350 0.000 0.000 0.286 168 T C 1.003 175.773 174.700 0.117 0.000 1.002 168 T CA 0.222 62.420 62.100 0.164 0.000 1.074 168 T CB 1.322 70.320 68.868 0.216 0.000 0.984 168 T HN 0.320 nan 8.240 nan 0.000 0.495 169 T N -0.845 113.776 114.554 0.112 0.000 3.252 169 T HA 0.172 4.523 4.350 0.000 0.000 0.295 169 T C 0.055 174.807 174.700 0.086 0.000 0.897 169 T CA -0.467 61.680 62.100 0.079 0.000 0.905 169 T CB -0.273 68.620 68.868 0.042 0.000 1.202 169 T HN 0.301 nan 8.240 nan 0.000 0.592 170 L N 3.076 124.377 121.223 0.130 0.000 2.363 170 L HA 0.477 4.817 4.340 0.000 0.000 0.286 170 L C 0.083 177.141 176.870 0.313 0.000 1.106 170 L CA -0.204 54.715 54.840 0.132 0.000 0.859 170 L CB 0.098 42.143 42.059 -0.023 0.000 1.223 170 L HN 0.079 nan 8.230 nan 0.000 0.446 171 K N 4.489 125.008 120.400 0.199 0.000 2.447 171 K HA 0.056 4.376 4.320 0.000 0.000 0.281 171 K C 0.161 176.938 176.600 0.295 0.000 1.031 171 K CA 0.159 56.575 56.287 0.215 0.000 1.019 171 K CB 0.316 32.901 32.500 0.140 0.000 0.918 171 K HN 0.633 nan 8.250 nan 0.000 0.476 172 E N 1.004 121.364 120.200 0.266 0.000 2.442 172 E HA -0.044 4.306 4.350 0.000 0.000 0.260 172 E C 0.080 176.750 176.600 0.118 0.000 1.148 172 E CA 0.520 57.019 56.400 0.164 0.000 0.976 172 E CB 0.810 30.442 29.700 -0.113 0.000 0.967 172 E HN 0.426 nan 8.360 nan 0.000 0.454 173 T N 0.051 114.572 114.554 -0.054 0.000 2.868 173 T HA 0.282 4.632 4.350 0.000 0.000 0.306 173 T C -0.945 173.645 174.700 -0.184 0.000 1.224 173 T CA -0.661 61.481 62.100 0.070 0.000 1.012 173 T CB 0.717 69.688 68.868 0.170 0.000 1.221 173 T HN 0.569 nan 8.240 nan 0.000 0.499 174 W N 1.120 122.544 121.300 0.206 0.000 2.725 174 W HA 0.323 4.983 4.660 -0.000 0.000 0.336 174 W C -0.181 176.436 176.519 0.163 0.000 1.012 174 W CA -0.145 57.314 57.345 0.190 0.000 1.566 174 W CB 0.686 30.168 29.460 0.037 0.000 1.068 174 W HN 0.624 nan 8.180 nan 0.000 0.546 175 D N 0.593 121.159 120.400 0.276 0.000 2.970 175 D HA 0.290 4.930 4.640 0.000 0.000 0.230 175 D C -0.625 175.778 176.300 0.172 0.000 1.276 175 D CA -0.119 53.999 54.000 0.198 0.000 0.910 175 D CB 1.384 42.297 40.800 0.189 0.000 1.590 175 D HN -0.098 nan 8.370 nan 0.000 0.551 176 R N 2.861 123.433 120.500 0.119 0.000 2.692 176 R HA 0.515 4.855 4.340 0.000 0.000 0.269 176 R C -1.316 174.987 176.300 0.006 0.000 1.030 176 R CA -0.819 55.338 56.100 0.095 0.000 0.882 176 R CB 0.519 30.892 30.300 0.122 0.000 1.250 176 R HN 0.327 nan 8.270 nan 0.000 0.465 177 I N 1.982 122.503 120.570 -0.082 0.000 2.529 177 I HA 0.176 4.346 4.170 0.000 0.000 0.284 177 I C -0.358 175.707 176.117 -0.086 0.000 1.082 177 I CA -0.562 60.624 61.300 -0.191 0.000 1.406 177 I CB 1.181 38.901 38.000 -0.466 0.000 1.405 177 I HN 0.439 nan 8.210 nan 0.000 0.548 178 L N 6.778 127.964 121.223 -0.062 0.000 2.377 178 L HA 0.466 4.806 4.340 0.000 0.000 0.270 178 L C -0.560 176.400 176.870 0.149 0.000 0.991 178 L CA 0.326 55.191 54.840 0.043 0.000 0.851 178 L CB 1.389 43.466 42.059 0.030 0.000 1.218 178 L HN 0.545 nan 8.230 nan 0.000 0.420 179 S N 3.057 118.812 115.700 0.092 0.000 2.513 179 S HA 0.903 5.373 4.470 0.000 0.000 0.299 179 S C -0.612 174.006 174.600 0.031 0.000 1.087 179 S CA -0.087 58.160 58.200 0.078 0.000 1.012 179 S CB 1.572 64.827 63.200 0.091 0.000 1.044 179 S HN 0.806 nan 8.310 nan 0.000 0.485 180 T N 1.853 116.375 114.554 -0.054 0.000 2.739 180 T HA 0.462 4.812 4.350 0.000 0.000 0.303 180 T C -2.426 172.208 174.700 -0.109 0.000 1.389 180 T CA -0.604 61.450 62.100 -0.078 0.000 1.001 180 T CB 1.481 70.313 68.868 -0.059 0.000 1.436 180 T HN 0.560 nan 8.240 nan 0.000 0.500 181 D N 1.609 121.963 120.400 -0.076 0.000 2.408 181 D HA 0.499 5.139 4.640 0.000 0.000 0.243 181 D C -0.548 175.727 176.300 -0.042 0.000 1.075 181 D CA -0.107 53.856 54.000 -0.063 0.000 0.832 181 D CB 1.930 42.704 40.800 -0.044 0.000 1.162 181 D HN 0.339 nan 8.370 nan 0.000 0.515 182 V N 2.944 122.834 119.914 -0.040 0.000 2.406 182 V HA 0.187 4.307 4.120 0.000 0.000 0.272 182 V C 0.315 176.423 176.094 0.023 0.000 1.043 182 V CA -0.339 61.970 62.300 0.014 0.000 0.915 182 V CB 1.366 33.207 31.823 0.030 0.000 0.988 182 V HN 0.419 nan 8.190 nan 0.000 0.466 183 D N 4.242 124.660 120.400 0.029 0.000 2.453 183 D HA 0.623 5.263 4.640 0.000 0.000 0.238 183 D C -0.580 175.670 176.300 -0.083 0.000 1.088 183 D CA -0.054 53.936 54.000 -0.016 0.000 0.854 183 D CB 1.940 42.728 40.800 -0.019 0.000 1.076 183 D HN 0.676 nan 8.370 nan 0.000 0.533 184 A N 2.797 125.526 122.820 -0.151 0.000 2.356 184 A HA 0.664 4.984 4.320 0.000 0.000 0.310 184 A C -0.480 177.006 177.584 -0.164 0.000 1.075 184 A CA -0.522 51.286 52.037 -0.381 0.000 0.746 184 A CB 1.757 20.340 19.000 -0.695 0.000 1.221 184 A HN 0.361 nan 8.150 nan 0.000 0.443 185 T N 2.247 116.692 114.554 -0.182 0.000 2.861 185 T HA 0.622 4.972 4.350 0.000 0.000 0.287 185 T C -1.026 173.657 174.700 -0.029 0.000 1.003 185 T CA -0.099 61.866 62.100 -0.226 0.000 0.977 185 T CB 0.692 69.433 68.868 -0.212 0.000 0.996 185 T HN 0.756 nan 8.240 nan 0.000 0.448 186 W N 2.194 123.413 121.300 -0.136 0.000 2.587 186 W HA 0.738 5.398 4.660 0.000 0.000 0.324 186 W C -0.465 175.950 176.519 -0.174 0.000 1.040 186 W CA -1.193 56.033 57.345 -0.198 0.000 1.222 186 W CB 0.813 30.104 29.460 -0.283 0.000 1.381 186 W HN 0.575 nan 8.180 nan 0.000 0.483 187 Q N 3.157 122.935 119.800 -0.035 0.000 2.325 187 Q HA 0.375 4.715 4.340 0.000 0.000 0.262 187 Q C -1.067 174.920 176.000 -0.021 0.000 0.968 187 Q CA -0.531 55.263 55.803 -0.014 0.000 0.877 187 Q CB 1.049 29.786 28.738 -0.002 0.000 1.253 187 Q HN 0.620 nan 8.270 nan 0.000 0.448 188 W N 2.870 124.229 121.300 0.098 0.000 2.161 188 W HA 0.248 4.908 4.660 0.000 0.000 0.344 188 W C 0.576 177.001 176.519 -0.155 0.000 1.262 188 W CA -0.359 57.021 57.345 0.059 0.000 1.270 188 W CB 0.504 30.127 29.460 0.272 0.000 1.126 188 W HN 0.412 nan 8.180 nan 0.000 0.598 189 K N 3.516 123.884 120.400 -0.053 0.000 2.448 189 K HA -0.094 4.226 4.320 0.000 0.000 0.278 189 K C 0.405 176.716 176.600 -0.482 0.000 1.009 189 K CA -0.159 55.993 56.287 -0.225 0.000 0.995 189 K CB 0.279 32.653 32.500 -0.211 0.000 0.917 189 K HN 0.616 nan 8.250 nan 0.000 0.481 190 N N 3.466 122.018 118.700 -0.247 0.000 2.293 190 N HA -0.120 4.620 4.740 0.000 0.000 0.253 190 N C -1.116 174.243 175.510 -0.252 0.000 1.248 190 N CA 0.663 53.612 53.050 -0.169 0.000 0.845 190 N CB 0.147 38.606 38.487 -0.045 0.000 1.073 190 N HN 0.237 nan 8.380 nan 0.000 0.464 191 F N 0.602 120.604 119.950 0.088 0.000 2.480 191 F HA 0.182 4.709 4.527 0.000 0.000 0.329 191 F C 1.762 177.601 175.800 0.064 0.000 1.091 191 F CA -0.690 57.362 58.000 0.088 0.000 0.972 191 F CB 1.715 40.774 39.000 0.097 0.000 1.150 191 F HN 0.547 nan 8.300 nan 0.000 0.467 192 S N 0.858 116.713 115.700 0.259 0.000 2.383 192 S HA 0.341 4.811 4.470 0.000 0.000 0.227 192 S C 0.790 175.462 174.600 0.121 0.000 1.026 192 S CA 0.783 59.073 58.200 0.149 0.000 0.981 192 S CB -0.368 62.904 63.200 0.120 0.000 0.818 192 S HN 1.042 nan 8.310 nan 0.000 0.472 193 G N -0.686 108.191 108.800 0.128 0.000 2.340 193 G HA2 0.439 4.399 3.960 0.000 0.000 0.299 193 G HA3 0.439 4.399 3.960 0.000 0.000 0.299 193 G C -0.016 174.902 174.900 0.029 0.000 1.291 193 G CA -0.320 44.820 45.100 0.067 0.000 0.841 193 G HN 0.169 nan 8.290 nan 0.000 0.500 194 L N -0.064 121.157 121.223 -0.003 0.000 2.051 194 L HA -0.185 4.155 4.340 0.000 0.000 0.214 194 L C 3.151 179.995 176.870 -0.043 0.000 1.076 194 L CA 1.703 56.522 54.840 -0.034 0.000 0.758 194 L CB -0.161 41.879 42.059 -0.032 0.000 0.890 194 L HN 0.535 nan 8.230 nan 0.000 0.433 195 Q N -0.408 119.377 119.800 -0.024 0.000 2.045 195 Q HA -0.311 4.029 4.340 0.000 0.000 0.206 195 Q C 2.008 177.980 176.000 -0.046 0.000 0.991 195 Q CA 1.954 57.738 55.803 -0.031 0.000 0.851 195 Q CB -0.331 28.399 28.738 -0.014 0.000 0.911 195 Q HN 0.564 nan 8.270 nan 0.000 0.418 196 E N -0.143 120.055 120.200 -0.003 0.000 2.150 196 E HA -0.116 4.234 4.350 0.000 0.000 0.193 196 E C 1.976 178.539 176.600 -0.061 0.000 0.985 196 E CA 0.815 57.236 56.400 0.034 0.000 0.814 196 E CB 0.305 30.137 29.700 0.220 0.000 0.752 196 E HN 0.129 nan 8.360 nan 0.000 0.466 197 V N 1.267 121.076 119.914 -0.174 0.000 2.358 197 V HA -0.223 3.897 4.120 0.000 0.000 0.246 197 V C 2.335 178.326 176.094 -0.172 0.000 1.047 197 V CA 1.669 63.779 62.300 -0.318 0.000 1.035 197 V CB -0.553 31.110 31.823 -0.267 0.000 0.658 197 V HN 0.236 nan 8.190 nan 0.000 0.452 198 R N 0.839 121.265 120.500 -0.124 0.000 2.120 198 R HA -0.123 4.217 4.340 0.000 0.000 0.234 198 R C 2.604 178.808 176.300 -0.159 0.000 1.123 198 R CA 1.566 57.603 56.100 -0.105 0.000 0.975 198 R CB -0.778 29.474 30.300 -0.080 0.000 0.866 198 R HN 0.638 nan 8.270 nan 0.000 0.446 199 S N 0.433 116.001 115.700 -0.220 0.000 2.442 199 S HA -0.138 4.332 4.470 0.000 0.000 0.236 199 S C 1.263 175.572 174.600 -0.485 0.000 1.007 199 S CA 0.873 58.867 58.200 -0.344 0.000 0.965 199 S CB -0.108 62.838 63.200 -0.423 0.000 0.773 199 S HN 0.416 nan 8.310 nan 0.000 0.504 200 H N 0.009 118.917 119.070 -0.271 0.000 2.784 200 H HA 0.363 4.919 4.556 0.000 0.000 0.273 200 H C 1.800 176.735 175.328 -0.656 0.000 1.112 200 H CA 0.326 56.123 56.048 -0.418 0.000 1.162 200 H CB 0.231 29.691 29.762 -0.504 0.000 1.586 200 H HN 0.241 nan 8.280 nan 0.000 0.548 201 V N 2.773 122.481 119.914 -0.343 0.000 2.236 201 V HA -0.261 3.860 4.120 0.000 0.000 0.255 201 V C -0.074 175.897 176.094 -0.204 0.000 1.068 201 V CA 2.515 64.676 62.300 -0.231 0.000 1.044 201 V CB -1.556 30.232 31.823 -0.057 0.000 0.653 201 V HN 0.396 nan 8.190 nan 0.000 0.448 202 P HA -0.193 nan 4.420 nan 0.000 0.219 202 P C 1.488 178.765 177.300 -0.038 0.000 1.146 202 P CA 1.574 64.644 63.100 -0.050 0.000 0.808 202 P CB -0.063 31.618 31.700 -0.033 0.000 0.779 203 K N -1.204 119.101 120.400 -0.158 0.000 2.057 203 K HA -0.119 4.201 4.320 0.000 0.000 0.207 203 K C 2.084 178.752 176.600 0.114 0.000 1.049 203 K CA 1.285 57.537 56.287 -0.057 0.000 0.931 203 K CB -0.519 31.902 32.500 -0.133 0.000 0.714 203 K HN 0.015 nan 8.250 nan 0.000 0.440 204 F N 2.172 122.185 119.950 0.105 0.000 2.025 204 F HA -0.280 4.247 4.527 0.000 0.000 0.297 204 F C 2.130 178.137 175.800 0.345 0.000 1.132 204 F CA 1.437 59.558 58.000 0.202 0.000 1.191 204 F CB -1.087 37.903 39.000 -0.018 0.000 0.963 204 F HN 0.069 nan 8.300 nan 0.000 0.481 205 D N -0.036 120.614 120.400 0.415 0.000 2.149 205 D HA -0.155 4.485 4.640 0.000 0.000 0.198 205 D C 2.288 178.842 176.300 0.423 0.000 0.990 205 D CA 1.491 55.705 54.000 0.356 0.000 0.839 205 D CB -0.663 40.262 40.800 0.209 0.000 0.948 205 D HN 0.264 nan 8.370 nan 0.000 0.460 206 A N 0.377 123.385 122.820 0.314 0.000 1.873 206 A HA -0.145 4.175 4.320 0.000 0.000 0.215 206 A C 2.362 180.077 177.584 0.219 0.000 1.186 206 A CA 2.179 54.358 52.037 0.236 0.000 0.616 206 A CB -0.926 18.170 19.000 0.160 0.000 0.823 206 A HN 0.253 nan 8.150 nan 0.000 0.442 207 T N -1.571 113.161 114.554 0.296 0.000 2.788 207 T HA -0.213 4.137 4.350 0.000 0.000 0.268 207 T C 1.494 176.165 174.700 -0.048 0.000 1.044 207 T CA 1.462 63.642 62.100 0.133 0.000 1.139 207 T CB -0.376 68.712 68.868 0.366 0.000 0.867 207 T HN 0.750 nan 8.240 nan 0.000 0.454 208 W N 2.282 123.672 121.300 0.151 0.000 2.378 208 W HA 0.045 4.705 4.660 0.000 0.000 0.313 208 W C 2.582 179.108 176.519 0.012 0.000 1.197 208 W CA 1.008 58.469 57.345 0.193 0.000 1.304 208 W CB -0.682 29.048 29.460 0.450 0.000 1.148 208 W HN 0.212 nan 8.180 nan 0.000 0.494 209 A N 0.084 122.945 122.820 0.068 0.000 1.940 209 A HA -0.211 4.109 4.320 0.000 0.000 0.219 209 A C 1.900 179.300 177.584 -0.307 0.000 1.176 209 A CA 2.533 54.426 52.037 -0.240 0.000 0.631 209 A CB -1.389 17.691 19.000 0.134 0.000 0.814 209 A HN 0.377 nan 8.150 nan 0.000 0.446 210 T N 0.106 114.524 114.554 -0.225 0.000 2.668 210 T HA -0.005 4.345 4.350 0.000 0.000 0.262 210 T C 2.312 176.808 174.700 -0.341 0.000 1.045 210 T CA 1.776 63.735 62.100 -0.234 0.000 1.152 210 T CB -0.597 68.151 68.868 -0.200 0.000 0.864 210 T HN 0.633 nan 8.240 nan 0.000 0.419 211 A N 1.622 124.122 122.820 -0.533 0.000 1.927 211 A HA -0.230 4.090 4.320 0.000 0.000 0.220 211 A C 2.273 179.612 177.584 -0.408 0.000 1.185 211 A CA 2.163 53.841 52.037 -0.599 0.000 0.639 211 A CB -0.679 17.587 19.000 -1.223 0.000 0.820 211 A HN 0.422 nan 8.150 nan 0.000 0.451 212 R N -0.694 119.489 120.500 -0.529 0.000 2.096 212 R HA -0.190 4.151 4.340 0.000 0.000 0.229 212 R C 2.371 178.527 176.300 -0.239 0.000 1.134 212 R CA 1.801 57.651 56.100 -0.417 0.000 0.917 212 R CB -0.453 29.442 30.300 -0.675 0.000 0.832 212 R HN 0.735 nan 8.270 nan 0.000 0.430 213 E N -0.058 119.998 120.200 -0.240 0.000 2.108 213 E HA -0.234 4.117 4.350 0.000 0.000 0.203 213 E C 1.765 178.309 176.600 -0.093 0.000 1.022 213 E CA 2.197 58.514 56.400 -0.137 0.000 0.823 213 E CB -0.025 29.598 29.700 -0.129 0.000 0.744 213 E HN 0.254 nan 8.360 nan 0.000 0.456 214 V N 0.637 120.484 119.914 -0.113 0.000 2.594 214 V HA -0.212 3.908 4.120 0.000 0.000 0.253 214 V C 2.278 178.356 176.094 -0.026 0.000 1.069 214 V CA 2.012 64.269 62.300 -0.072 0.000 1.082 214 V CB -0.613 31.154 31.823 -0.094 0.000 0.680 214 V HN 0.338 nan 8.190 nan 0.000 0.469 215 T N 0.166 114.712 114.554 -0.013 0.000 2.814 215 T HA 0.033 4.383 4.350 0.000 0.000 0.254 215 T C 1.900 176.637 174.700 0.062 0.000 1.037 215 T CA 0.885 63.017 62.100 0.053 0.000 1.143 215 T CB -0.128 68.799 68.868 0.099 0.000 0.866 215 T HN 0.121 nan 8.240 nan 0.000 0.431 216 L N 1.484 122.721 121.223 0.023 0.000 1.955 216 L HA -0.090 4.250 4.340 0.000 0.000 0.213 216 L C 2.521 179.454 176.870 0.106 0.000 1.072 216 L CA 1.937 56.814 54.840 0.062 0.000 0.755 216 L CB -1.375 40.693 42.059 0.015 0.000 0.888 216 L HN 0.286 nan 8.230 nan 0.000 0.432 217 K N -0.199 120.226 120.400 0.042 0.000 2.015 217 K HA -0.244 4.077 4.320 0.000 0.000 0.220 217 K C 2.011 178.630 176.600 0.032 0.000 1.055 217 K CA 2.808 59.111 56.287 0.027 0.000 0.951 217 K CB -0.248 32.250 32.500 -0.003 0.000 0.725 217 K HN 0.270 nan 8.250 nan 0.000 0.449 218 T N 0.638 115.206 114.554 0.025 0.000 2.635 218 T HA -0.205 4.145 4.350 0.000 0.000 0.267 218 T C 1.521 176.230 174.700 0.015 0.000 1.040 218 T CA 1.649 63.752 62.100 0.006 0.000 1.156 218 T CB -0.621 68.240 68.868 -0.013 0.000 0.863 218 T HN 0.346 nan 8.240 nan 0.000 0.430 219 F N 2.333 122.251 119.950 -0.054 0.000 2.063 219 F HA -0.193 4.334 4.527 0.000 0.000 0.298 219 F C 2.493 178.273 175.800 -0.033 0.000 1.109 219 F CA 1.397 59.369 58.000 -0.047 0.000 1.212 219 F CB -0.739 38.236 39.000 -0.040 0.000 0.973 219 F HN 0.163 nan 8.300 nan 0.000 0.480 220 A N -0.736 122.100 122.820 0.027 0.000 1.929 220 A HA -0.118 4.202 4.320 0.000 0.000 0.216 220 A C 2.117 179.641 177.584 -0.100 0.000 1.176 220 A CA 1.695 53.704 52.037 -0.047 0.000 0.628 220 A CB -0.661 18.381 19.000 0.069 0.000 0.816 220 A HN 0.566 nan 8.150 nan 0.000 0.444 221 E N -0.156 120.003 120.200 -0.069 0.000 2.042 221 E HA -0.036 4.314 4.350 0.000 0.000 0.189 221 E C 0.111 176.666 176.600 -0.076 0.000 0.974 221 E CA 0.105 56.470 56.400 -0.057 0.000 0.806 221 E CB -0.090 29.593 29.700 -0.029 0.000 0.769 221 E HN 0.541 nan 8.360 nan 0.000 0.451 222 D N 1.135 121.482 120.400 -0.088 0.000 2.629 222 D HA -0.113 4.527 4.640 0.000 0.000 0.228 222 D C -0.216 176.027 176.300 -0.096 0.000 1.127 222 D CA 0.467 54.417 54.000 -0.083 0.000 0.855 222 D CB 0.312 41.057 40.800 -0.091 0.000 1.180 222 D HN -0.054 nan 8.370 nan 0.000 0.484 223 N N 2.419 121.091 118.700 -0.046 0.000 3.083 223 N HA 0.003 4.743 4.740 0.000 0.000 0.260 223 N C -0.881 174.621 175.510 -0.013 0.000 1.163 223 N CA -0.194 52.842 53.050 -0.024 0.000 1.060 223 N CB 0.110 38.611 38.487 0.022 0.000 1.345 223 N HN 0.347 nan 8.380 nan 0.000 0.515 224 S N 1.616 117.282 115.700 -0.057 0.000 2.931 224 S HA -0.042 4.428 4.470 0.000 0.000 0.342 224 S C 1.235 175.826 174.600 -0.015 0.000 1.220 224 S CA 0.242 58.412 58.200 -0.049 0.000 1.045 224 S CB 0.394 63.541 63.200 -0.087 0.000 0.758 224 S HN 0.492 nan 8.310 nan 0.000 0.508 225 A N 3.810 126.609 122.820 -0.034 0.000 2.220 225 A HA 0.543 4.863 4.320 0.000 0.000 0.211 225 A C 0.794 178.338 177.584 -0.065 0.000 1.176 225 A CA 0.400 52.378 52.037 -0.099 0.000 0.834 225 A CB -0.020 18.900 19.000 -0.133 0.000 0.868 225 A HN 1.342 nan 8.150 nan 0.000 0.488 226 S N -2.776 112.929 115.700 0.008 0.000 2.756 226 S HA 0.125 4.595 4.470 0.000 0.000 0.295 226 S C 0.446 175.047 174.600 0.003 0.000 0.945 226 S CA -0.071 58.172 58.200 0.072 0.000 0.838 226 S CB 0.233 63.500 63.200 0.112 0.000 1.042 226 S HN 0.358 nan 8.310 nan 0.000 0.467 227 V N 4.013 123.909 119.914 -0.029 0.000 2.380 227 V HA -0.222 3.898 4.120 0.000 0.000 0.251 227 V C 2.373 178.458 176.094 -0.015 0.000 1.063 227 V CA 2.779 65.064 62.300 -0.025 0.000 1.055 227 V CB -0.630 31.165 31.823 -0.045 0.000 0.657 227 V HN 0.867 nan 8.190 nan 0.000 0.455 228 Q N -0.240 119.555 119.800 -0.008 0.000 2.096 228 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 228 Q C 2.282 178.292 176.000 0.017 0.000 0.982 228 Q CA 2.104 57.913 55.803 0.010 0.000 0.850 228 Q CB -0.712 28.034 28.738 0.013 0.000 0.901 228 Q HN 0.699 nan 8.270 nan 0.000 0.422 229 A N -0.181 122.639 122.820 -0.001 0.000 1.841 229 A HA -0.175 4.146 4.320 0.000 0.000 0.214 229 A C 2.292 179.883 177.584 0.013 0.000 1.195 229 A CA 1.916 53.950 52.037 -0.005 0.000 0.611 229 A CB -1.134 17.846 19.000 -0.033 0.000 0.835 229 A HN 0.396 nan 8.150 nan 0.000 0.443 230 T N 0.090 114.634 114.554 -0.017 0.000 2.737 230 T HA -0.233 4.117 4.350 0.000 0.000 0.269 230 T C 1.915 176.567 174.700 -0.081 0.000 1.040 230 T CA 1.880 63.958 62.100 -0.038 0.000 1.142 230 T CB -0.353 68.492 68.868 -0.039 0.000 0.861 230 T HN 0.409 nan 8.240 nan 0.000 0.456 231 M N -0.388 119.152 119.600 -0.099 0.000 2.084 231 M HA -0.114 4.366 4.480 0.000 0.000 0.259 231 M C 2.150 178.326 176.300 -0.206 0.000 1.072 231 M CA 1.895 57.048 55.300 -0.245 0.000 1.107 231 M CB -0.466 32.065 32.600 -0.115 0.000 1.299 231 M HN 0.261 nan 8.290 nan 0.000 0.413 232 Y N 1.039 121.258 120.300 -0.135 0.000 2.102 232 Y HA -0.369 4.181 4.550 0.000 0.000 0.280 232 Y C 2.205 178.056 175.900 -0.081 0.000 1.178 232 Y CA 2.043 60.097 58.100 -0.076 0.000 1.146 232 Y CB -0.160 38.273 38.460 -0.045 0.000 0.968 232 Y HN 0.122 nan 8.280 nan 0.000 0.504 233 K N -0.316 120.143 120.400 0.099 0.000 1.987 233 K HA -0.293 4.027 4.320 0.000 0.000 0.216 233 K C 2.123 178.662 176.600 -0.102 0.000 1.051 233 K CA 2.453 58.754 56.287 0.022 0.000 0.942 233 K CB -0.429 32.079 32.500 0.012 0.000 0.722 233 K HN 0.375 nan 8.250 nan 0.000 0.444 234 M N 0.363 119.863 119.600 -0.168 0.000 2.113 234 M HA -0.303 4.177 4.480 0.000 0.000 0.255 234 M C 2.395 178.646 176.300 -0.082 0.000 1.073 234 M CA 2.047 57.236 55.300 -0.186 0.000 1.091 234 M CB -0.564 31.757 32.600 -0.465 0.000 1.309 234 M HN 0.328 nan 8.290 nan 0.000 0.407 235 A N -0.200 122.554 122.820 -0.111 0.000 1.851 235 A HA -0.241 4.079 4.320 0.000 0.000 0.216 235 A C 1.955 179.446 177.584 -0.155 0.000 1.195 235 A CA 2.101 54.124 52.037 -0.024 0.000 0.622 235 A CB -0.961 17.970 19.000 -0.114 0.000 0.831 235 A HN 0.557 nan 8.150 nan 0.000 0.444 236 E N -0.509 119.518 120.200 -0.290 0.000 2.055 236 E HA -0.319 4.031 4.350 0.000 0.000 0.209 236 E C 2.330 178.852 176.600 -0.129 0.000 1.036 236 E CA 2.027 58.288 56.400 -0.233 0.000 0.849 236 E CB -0.272 29.315 29.700 -0.188 0.000 0.767 236 E HN 0.786 nan 8.360 nan 0.000 0.461 237 Q N -0.098 119.642 119.800 -0.100 0.000 2.152 237 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 237 Q C 2.322 178.260 176.000 -0.105 0.000 0.985 237 Q CA 1.233 56.986 55.803 -0.083 0.000 0.863 237 Q CB -0.196 28.500 28.738 -0.070 0.000 0.904 237 Q HN 0.397 nan 8.270 nan 0.000 0.422 238 I N 0.914 121.413 120.570 -0.118 0.000 2.142 238 I HA -0.257 3.913 4.170 0.000 0.000 0.240 238 I C 2.401 178.415 176.117 -0.172 0.000 1.078 238 I CA 1.381 62.578 61.300 -0.170 0.000 1.343 238 I CB -1.090 36.803 38.000 -0.178 0.000 1.046 238 I HN 0.253 nan 8.210 nan 0.000 0.405 239 L N 0.901 122.039 121.223 -0.141 0.000 2.017 239 L HA -0.185 4.155 4.340 0.000 0.000 0.208 239 L C 2.944 179.752 176.870 -0.104 0.000 1.073 239 L CA 1.488 56.252 54.840 -0.128 0.000 0.745 239 L CB -0.789 41.203 42.059 -0.111 0.000 0.894 239 L HN 0.209 nan 8.230 nan 0.000 0.432 240 A N 0.058 122.825 122.820 -0.088 0.000 1.917 240 A HA -0.273 4.048 4.320 0.000 0.000 0.219 240 A C 2.367 179.913 177.584 -0.064 0.000 1.182 240 A CA 1.999 53.998 52.037 -0.063 0.000 0.633 240 A CB -0.555 18.414 19.000 -0.052 0.000 0.819 240 A HN 0.307 nan 8.150 nan 0.000 0.448 241 R N -1.569 118.881 120.500 -0.084 0.000 2.148 241 R HA -0.017 4.323 4.340 0.000 0.000 0.223 241 R C 0.561 176.814 176.300 -0.078 0.000 1.088 241 R CA 1.222 57.273 56.100 -0.080 0.000 0.985 241 R CB 0.080 30.321 30.300 -0.098 0.000 0.880 241 R HN 0.559 nan 8.270 nan 0.000 0.451 242 Q N -0.680 119.054 119.800 -0.110 0.000 2.309 242 Q HA 0.103 4.443 4.340 0.000 0.000 0.270 242 Q C -0.234 175.713 176.000 -0.087 0.000 1.023 242 Q CA -0.349 55.395 55.803 -0.100 0.000 0.758 242 Q CB 1.788 30.408 28.738 -0.196 0.000 1.247 242 Q HN -0.184 nan 8.270 nan 0.000 0.455 243 Q N 2.995 122.778 119.800 -0.028 0.000 2.124 243 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 243 Q C 0.885 176.873 176.000 -0.021 0.000 0.977 243 Q CA 1.201 56.993 55.803 -0.019 0.000 0.850 243 Q CB 0.056 28.800 28.738 0.011 0.000 0.901 243 Q HN 0.781 nan 8.270 nan 0.000 0.429 244 L N 0.161 121.396 121.223 0.020 0.000 2.191 244 L HA -0.057 4.283 4.340 0.000 0.000 0.212 244 L C 0.443 177.300 176.870 -0.022 0.000 1.103 244 L CA 0.788 55.678 54.840 0.084 0.000 0.769 244 L CB -0.748 41.549 42.059 0.396 0.000 0.908 244 L HN 0.173 nan 8.230 nan 0.000 0.438 245 I N 0.185 120.620 120.570 -0.225 0.000 2.556 245 I HA -0.040 4.130 4.170 0.000 0.000 0.284 245 I C 1.505 177.538 176.117 -0.140 0.000 1.114 245 I CA 0.410 61.533 61.300 -0.295 0.000 1.418 245 I CB 0.492 38.279 38.000 -0.354 0.000 1.394 245 I HN 0.274 nan 8.210 nan 0.000 0.552 246 E N 2.505 122.646 120.200 -0.098 0.000 2.415 246 E HA 0.039 4.389 4.350 0.000 0.000 0.197 246 E C 0.275 176.844 176.600 -0.053 0.000 1.007 246 E CA 0.399 56.763 56.400 -0.061 0.000 0.890 246 E CB 0.783 30.457 29.700 -0.043 0.000 0.891 246 E HN 0.689 nan 8.360 nan 0.000 0.496 247 T N -0.269 114.251 114.554 -0.058 0.000 2.977 247 T HA 0.303 4.653 4.350 0.000 0.000 0.345 247 T C -1.867 172.819 174.700 -0.023 0.000 1.562 247 T CA -0.596 61.482 62.100 -0.038 0.000 1.090 247 T CB 1.637 70.492 68.868 -0.022 0.000 1.383 247 T HN -0.194 nan 8.240 nan 0.000 0.484 248 V N 3.813 123.720 119.914 -0.012 0.000 2.604 248 V HA 0.679 4.799 4.120 0.000 0.000 0.305 248 V C -0.218 175.893 176.094 0.028 0.000 1.043 248 V CA -0.633 61.679 62.300 0.019 0.000 0.888 248 V CB 1.785 33.625 31.823 0.028 0.000 0.995 248 V HN 0.900 nan 8.190 nan 0.000 0.429 249 E N 2.899 123.093 120.200 -0.010 0.000 2.234 249 E HA 0.510 4.861 4.350 0.000 0.000 0.266 249 E C -2.079 174.475 176.600 -0.077 0.000 0.877 249 E CA -0.558 55.842 56.400 0.000 0.000 0.758 249 E CB 1.951 31.639 29.700 -0.021 0.000 1.170 249 E HN 0.632 nan 8.360 nan 0.000 0.415 250 Y N 1.246 121.558 120.300 0.020 0.000 2.393 250 Y HA 0.329 4.879 4.550 0.000 0.000 0.341 250 Y C -0.120 175.786 175.900 0.010 0.000 0.988 250 Y CA -0.434 57.679 58.100 0.022 0.000 1.078 250 Y CB 2.387 40.858 38.460 0.020 0.000 1.203 250 Y HN 0.335 nan 8.280 nan 0.000 0.453 251 S N 5.187 120.971 115.700 0.139 0.000 2.756 251 S HA 0.628 5.098 4.470 0.000 0.000 0.303 251 S C -1.657 172.989 174.600 0.077 0.000 1.135 251 S CA -0.580 57.666 58.200 0.076 0.000 1.066 251 S CB -0.036 63.177 63.200 0.021 0.000 1.008 251 S HN 0.607 nan 8.310 nan 0.000 0.482 252 L N 6.975 128.236 121.223 0.063 0.000 2.342 252 L HA 0.536 4.876 4.340 0.000 0.000 0.276 252 L C -2.401 174.464 176.870 -0.008 0.000 0.997 252 L CA -1.973 52.888 54.840 0.035 0.000 0.838 252 L CB 2.352 44.438 42.059 0.044 0.000 1.224 252 L HN 0.475 nan 8.230 nan 0.000 0.416 253 P HA 0.098 nan 4.420 nan 0.000 0.273 253 P C -1.017 176.225 177.300 -0.097 0.000 1.531 253 P CA -0.455 62.609 63.100 -0.061 0.000 1.027 253 P CB 0.606 32.271 31.700 -0.057 0.000 1.387 254 N N 4.367 122.990 118.700 -0.128 0.000 2.420 254 N HA 0.022 4.762 4.740 0.000 0.000 0.262 254 N C -0.686 174.581 175.510 -0.404 0.000 1.144 254 N CA -0.072 52.867 53.050 -0.186 0.000 0.952 254 N CB 0.675 39.083 38.487 -0.131 0.000 1.081 254 N HN 0.228 nan 8.380 nan 0.000 0.480 255 K N 3.686 123.924 120.400 -0.270 0.000 2.267 255 K HA 0.188 4.508 4.320 0.000 0.000 0.282 255 K C -0.253 176.230 176.600 -0.196 0.000 1.078 255 K CA -0.642 55.475 56.287 -0.283 0.000 0.903 255 K CB 0.568 33.009 32.500 -0.098 0.000 1.111 255 K HN 0.538 nan 8.250 nan 0.000 0.475 256 H N 2.443 121.506 119.070 -0.011 0.000 2.764 256 H HA 0.055 4.611 4.556 0.000 0.000 0.341 256 H C -0.620 174.657 175.328 -0.084 0.000 1.072 256 H CA 0.185 56.264 56.048 0.052 0.000 1.444 256 H CB 0.256 30.073 29.762 0.091 0.000 1.458 256 H HN 0.435 nan 8.280 nan 0.000 0.572 257 Y N 2.266 122.659 120.300 0.155 0.000 2.326 257 Y HA 0.182 4.732 4.550 -0.000 0.000 0.331 257 Y C -0.379 175.791 175.900 0.450 0.000 0.962 257 Y CA -0.746 57.420 58.100 0.109 0.000 1.167 257 Y CB 0.648 39.024 38.460 -0.141 0.000 1.148 257 Y HN 0.387 nan 8.280 nan 0.000 0.463 258 F N 2.003 122.149 119.950 0.326 0.000 2.385 258 F HA 0.345 4.872 4.527 0.000 0.000 0.336 258 F C 0.724 176.820 175.800 0.493 0.000 1.100 258 F CA -1.874 56.326 58.000 0.333 0.000 1.116 258 F CB 0.930 40.035 39.000 0.176 0.000 1.166 258 F HN 0.473 nan 8.300 nan 0.000 0.511 259 E N 2.900 123.412 120.200 0.519 0.000 2.373 259 E HA 0.331 4.681 4.350 0.000 0.000 0.263 259 E C -0.643 176.020 176.600 0.105 0.000 1.073 259 E CA -0.268 56.197 56.400 0.107 0.000 0.894 259 E CB 1.226 30.916 29.700 -0.016 0.000 1.008 259 E HN 0.335 nan 8.360 nan 0.000 0.420 260 I N 2.083 122.657 120.570 0.007 0.000 2.390 260 I HA 0.106 4.276 4.170 0.000 0.000 0.283 260 I C -0.364 175.800 176.117 0.079 0.000 1.016 260 I CA -0.827 60.523 61.300 0.084 0.000 1.151 260 I CB 0.987 39.046 38.000 0.098 0.000 1.293 260 I HN 0.526 nan 8.210 nan 0.000 0.458 261 D N 6.787 127.260 120.400 0.122 0.000 2.401 261 D HA 0.146 4.786 4.640 0.000 0.000 0.254 261 D C 0.319 176.781 176.300 0.270 0.000 1.192 261 D CA 0.316 54.404 54.000 0.147 0.000 0.885 261 D CB 0.920 41.810 40.800 0.150 0.000 1.147 261 D HN 0.477 nan 8.370 nan 0.000 0.478 262 L N 3.095 124.389 121.223 0.118 0.000 2.906 262 L HA 0.097 4.437 4.340 0.000 0.000 0.255 262 L C 2.114 178.790 176.870 -0.323 0.000 1.166 262 L CA -0.071 54.711 54.840 -0.096 0.000 0.977 262 L CB -0.010 41.968 42.059 -0.136 0.000 1.313 262 L HN 0.500 nan 8.230 nan 0.000 0.549 263 S N 1.013 116.679 115.700 -0.057 0.000 2.420 263 S HA -0.216 4.254 4.470 0.000 0.000 0.237 263 S C 1.724 176.284 174.600 -0.068 0.000 1.023 263 S CA 1.185 59.358 58.200 -0.045 0.000 0.991 263 S CB -0.551 62.677 63.200 0.046 0.000 0.792 263 S HN 0.716 nan 8.310 nan 0.000 0.488 264 W N 1.429 122.760 121.300 0.053 0.000 2.721 264 W HA 0.212 4.871 4.660 -0.002 0.000 0.245 264 W C 0.561 177.132 176.519 0.087 0.000 1.276 264 W CA 0.330 57.708 57.345 0.055 0.000 1.342 264 W CB -1.195 28.297 29.460 0.054 0.000 1.135 264 W HN 0.547 nan 8.180 nan 0.000 0.654 265 H N 1.758 120.244 119.070 -0.973 0.000 2.725 265 H HA 0.244 4.802 4.556 0.003 0.000 0.283 265 H C 0.532 175.607 175.328 -0.420 0.000 1.110 265 H CA -0.742 54.798 56.048 -0.847 0.000 1.289 265 H CB 0.126 29.080 29.762 -1.345 0.000 1.400 265 H HN -0.017 nan 8.280 nan 0.000 0.493 266 K N 3.694 123.766 120.400 -0.547 0.000 3.071 266 K HA -0.233 4.087 4.320 0.000 0.000 0.262 266 K C 0.950 177.427 176.600 -0.206 0.000 0.977 266 K CA 0.718 56.789 56.287 -0.361 0.000 0.721 266 K CB -1.774 30.471 32.500 -0.425 0.000 1.293 266 K HN 1.107 nan 8.250 nan 0.000 0.475 267 G N 0.116 108.816 108.800 -0.167 0.000 2.244 267 G HA2 -0.334 3.626 3.960 0.000 0.000 0.274 267 G HA3 -0.334 3.626 3.960 0.000 0.000 0.274 267 G C 0.222 175.066 174.900 -0.094 0.000 1.002 267 G CA 0.253 45.293 45.100 -0.101 0.000 0.740 267 G HN 0.299 nan 8.290 nan 0.000 0.516 268 L N 0.470 121.619 121.223 -0.123 0.000 2.667 268 L HA 0.094 4.434 4.340 0.000 0.000 0.278 268 L C 0.689 177.518 176.870 -0.068 0.000 1.217 268 L CA 0.484 55.271 54.840 -0.088 0.000 0.935 268 L CB 0.235 42.237 42.059 -0.095 0.000 1.193 268 L HN 0.298 nan 8.230 nan 0.000 0.493 269 Q N 4.116 123.889 119.800 -0.045 0.000 2.337 269 Q HA 0.137 4.477 4.340 0.000 0.000 0.255 269 Q C 0.391 176.369 176.000 -0.036 0.000 0.997 269 Q CA 0.168 55.953 55.803 -0.031 0.000 0.925 269 Q CB 0.530 29.255 28.738 -0.021 0.000 1.212 269 Q HN 0.508 nan 8.270 nan 0.000 0.436 270 N N 0.854 119.532 118.700 -0.038 0.000 2.184 270 N HA 0.003 4.743 4.740 0.000 0.000 0.234 270 N C -0.739 174.717 175.510 -0.091 0.000 1.282 270 N CA 0.148 53.158 53.050 -0.066 0.000 0.877 270 N CB 0.873 39.316 38.487 -0.072 0.000 1.184 270 N HN 0.524 nan 8.380 nan 0.000 0.510 271 T N -4.437 110.092 114.554 -0.042 0.000 2.905 271 T HA 0.750 5.100 4.350 0.000 0.000 0.283 271 T C 1.084 175.792 174.700 0.012 0.000 1.031 271 T CA -0.074 62.012 62.100 -0.023 0.000 1.002 271 T CB 1.230 70.105 68.868 0.012 0.000 1.200 271 T HN 0.175 nan 8.240 nan 0.000 0.560 272 G N 1.366 110.198 108.800 0.053 0.000 2.652 272 G HA2 -0.399 3.561 3.960 0.000 0.000 0.318 272 G HA3 -0.399 3.561 3.960 0.000 0.000 0.318 272 G C 0.823 175.769 174.900 0.077 0.000 1.295 272 G CA 1.071 46.220 45.100 0.081 0.000 0.999 272 G HN 1.041 nan 8.290 nan 0.000 0.548 273 K N 0.426 120.864 120.400 0.063 0.000 2.211 273 K HA -0.043 4.277 4.320 0.000 0.000 0.204 273 K C 1.751 178.376 176.600 0.041 0.000 1.047 273 K CA 1.903 58.223 56.287 0.056 0.000 0.935 273 K CB -0.245 32.278 32.500 0.038 0.000 0.728 273 K HN 0.390 nan 8.250 nan 0.000 0.452 274 N N -0.105 118.609 118.700 0.022 0.000 2.295 274 N HA 0.157 4.897 4.740 0.000 0.000 0.221 274 N C -1.249 174.247 175.510 -0.023 0.000 1.129 274 N CA 0.143 53.195 53.050 0.004 0.000 0.836 274 N CB 0.972 39.456 38.487 -0.005 0.000 1.040 274 N HN 0.116 nan 8.380 nan 0.000 0.494 275 A N 0.101 122.905 122.820 -0.027 0.000 2.302 275 A HA 0.317 4.637 4.320 0.000 0.000 0.295 275 A C 0.749 178.269 177.584 -0.108 0.000 1.235 275 A CA -0.189 51.760 52.037 -0.146 0.000 0.876 275 A CB 0.642 19.533 19.000 -0.180 0.000 1.133 275 A HN 0.260 nan 8.150 nan 0.000 0.533 276 E N 1.611 121.717 120.200 -0.156 0.000 2.629 276 E HA 0.118 4.468 4.350 0.000 0.000 0.197 276 E C -0.431 176.166 176.600 -0.005 0.000 0.955 276 E CA 0.192 56.582 56.400 -0.017 0.000 1.191 276 E CB 0.471 30.173 29.700 0.003 0.000 1.175 276 E HN 0.491 nan 8.360 nan 0.000 0.501 277 V N 2.807 122.667 119.914 -0.090 0.000 2.461 277 V HA 0.247 4.367 4.120 0.000 0.000 0.275 277 V C -0.531 175.502 176.094 -0.101 0.000 1.047 277 V CA 0.126 62.427 62.300 0.001 0.000 0.955 277 V CB 0.129 31.961 31.823 0.014 0.000 0.988 277 V HN 0.064 nan 8.190 nan 0.000 0.471 278 F N 1.962 121.999 119.950 0.144 0.000 2.639 278 F HA 0.820 5.348 4.527 0.001 0.000 0.339 278 F C 0.360 176.261 175.800 0.168 0.000 1.071 278 F CA -0.856 57.258 58.000 0.190 0.000 0.994 278 F CB 1.798 40.957 39.000 0.266 0.000 1.341 278 F HN 0.455 nan 8.300 nan 0.000 0.498 279 A N 2.191 125.249 122.820 0.398 0.000 2.363 279 A HA 0.689 5.009 4.320 0.000 0.000 0.296 279 A C -2.851 174.741 177.584 0.013 0.000 1.237 279 A CA -1.766 50.377 52.037 0.177 0.000 0.773 279 A CB 0.247 19.327 19.000 0.134 0.000 1.153 279 A HN 0.299 nan 8.150 nan 0.000 0.473 280 P HA 0.169 nan 4.420 nan 0.000 0.269 280 P C -0.757 176.286 177.300 -0.427 0.000 1.209 280 P CA 0.168 62.916 63.100 -0.586 0.000 0.776 280 P CB 0.552 31.894 31.700 -0.596 0.000 0.876 281 Q N 1.196 120.683 119.800 -0.522 0.000 2.333 281 Q HA 0.246 4.586 4.340 0.000 0.000 0.268 281 Q C 0.571 176.390 176.000 -0.301 0.000 1.007 281 Q CA -0.313 55.237 55.803 -0.421 0.000 0.810 281 Q CB 1.739 30.110 28.738 -0.611 0.000 1.264 281 Q HN 0.361 nan 8.270 nan 0.000 0.452 282 S N 1.800 117.375 115.700 -0.209 0.000 2.428 282 S HA -0.083 4.387 4.470 0.000 0.000 0.230 282 S C 0.096 174.626 174.600 -0.118 0.000 1.014 282 S CA 1.148 59.260 58.200 -0.147 0.000 0.957 282 S CB 0.061 63.199 63.200 -0.104 0.000 0.784 282 S HN 0.783 nan 8.310 nan 0.000 0.499 283 D N -0.969 119.363 120.400 -0.113 0.000 2.683 283 D HA 0.401 5.041 4.640 0.000 0.000 0.246 283 D C -2.973 173.299 176.300 -0.046 0.000 1.238 283 D CA -1.359 52.602 54.000 -0.064 0.000 0.759 283 D CB 0.283 41.056 40.800 -0.045 0.000 1.349 283 D HN -0.099 nan 8.370 nan 0.000 0.426 284 P HA 0.344 nan 4.420 nan 0.000 0.329 284 P C -0.943 176.395 177.300 0.064 0.000 1.319 284 P CA -0.537 62.580 63.100 0.027 0.000 0.742 284 P CB 0.250 31.977 31.700 0.045 0.000 1.564 285 N N -2.676 116.061 118.700 0.062 0.000 2.446 285 N HA 0.263 5.003 4.740 0.000 0.000 0.272 285 N C -0.492 175.046 175.510 0.047 0.000 1.127 285 N CA -0.657 52.401 53.050 0.013 0.000 0.896 285 N CB 1.351 39.773 38.487 -0.108 0.000 1.658 285 N HN 0.460 nan 8.380 nan 0.000 0.483 286 G N 0.078 108.912 108.800 0.055 0.000 2.539 286 G HA2 0.462 4.422 3.960 0.000 0.000 0.258 286 G HA3 0.462 4.422 3.960 0.000 0.000 0.258 286 G C -0.843 174.036 174.900 -0.035 0.000 1.202 286 G CA -0.346 44.776 45.100 0.037 0.000 0.851 286 G HN 0.526 nan 8.290 nan 0.000 0.556 287 L N 1.516 122.723 121.223 -0.026 0.000 2.491 287 L HA 0.634 4.974 4.340 0.000 0.000 0.267 287 L C -1.114 175.745 176.870 -0.019 0.000 0.971 287 L CA -0.608 54.216 54.840 -0.026 0.000 0.857 287 L CB 1.503 43.550 42.059 -0.020 0.000 1.226 287 L HN 0.392 nan 8.230 nan 0.000 0.408 288 I N 5.256 125.818 120.570 -0.014 0.000 2.474 288 I HA 0.651 4.821 4.170 0.000 0.000 0.294 288 I C -0.604 175.528 176.117 0.025 0.000 1.005 288 I CA -0.220 61.080 61.300 -0.001 0.000 1.113 288 I CB 1.816 39.808 38.000 -0.013 0.000 1.289 288 I HN 0.625 nan 8.210 nan 0.000 0.436 289 K N 4.875 125.295 120.400 0.035 0.000 2.551 289 K HA 0.901 5.221 4.320 0.000 0.000 0.269 289 K C -1.381 175.257 176.600 0.064 0.000 0.949 289 K CA -0.846 55.476 56.287 0.058 0.000 0.849 289 K CB 2.215 34.739 32.500 0.040 0.000 1.411 289 K HN 0.793 nan 8.250 nan 0.000 0.432 290 C N -1.090 118.264 119.300 0.089 0.000 3.302 290 C HA 0.617 5.077 4.460 0.000 0.000 0.347 290 C C -1.272 173.773 174.990 0.091 0.000 1.218 290 C CA -0.398 58.672 59.018 0.085 0.000 1.234 290 C CB 1.271 29.070 27.740 0.099 0.000 1.551 290 C HN 0.829 nan 8.230 nan 0.000 0.501 291 T N 2.887 117.481 114.554 0.067 0.000 2.772 291 T HA 0.564 4.914 4.350 0.000 0.000 0.288 291 T C -0.225 174.503 174.700 0.047 0.000 0.994 291 T CA -0.285 61.845 62.100 0.050 0.000 0.951 291 T CB 1.134 70.018 68.868 0.027 0.000 0.933 291 T HN 0.804 nan 8.240 nan 0.000 0.447 292 V N 3.642 123.572 119.914 0.027 0.000 2.350 292 V HA 0.683 4.803 4.120 0.000 0.000 0.276 292 V C 0.896 176.974 176.094 -0.026 0.000 1.028 292 V CA -0.460 61.832 62.300 -0.014 0.000 0.860 292 V CB 1.174 32.916 31.823 -0.136 0.000 0.990 292 V HN 0.999 nan 8.190 nan 0.000 0.453 293 G N 4.877 113.672 108.800 -0.009 0.000 2.795 293 G HA2 0.658 4.618 3.960 0.000 0.000 0.267 293 G HA3 0.658 4.618 3.960 0.000 0.000 0.267 293 G C -0.514 174.375 174.900 -0.019 0.000 1.362 293 G CA -1.039 44.051 45.100 -0.016 0.000 1.048 293 G HN 0.672 nan 8.290 nan 0.000 0.547 294 R N -0.240 120.250 120.500 -0.017 0.000 2.598 294 R HA 0.584 4.924 4.340 0.000 0.000 0.279 294 R C -0.011 176.289 176.300 0.001 0.000 0.984 294 R CA -0.532 55.559 56.100 -0.014 0.000 0.999 294 R CB 1.443 31.730 30.300 -0.023 0.000 1.114 294 R HN 0.413 nan 8.270 nan 0.000 0.493 295 S N 0.000 115.705 115.700 0.008 0.000 2.498 295 S HA 0.000 4.470 4.470 0.000 0.000 0.327 295 S CA 0.000 58.208 58.200 0.014 0.000 1.107 295 S CB 0.000 63.211 63.200 0.019 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517