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 1udn_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSDGRKEDQL RPVSIQRDFL EYPEGSCLIS FGKTKVICTA SVIENVPNWL DATA SEQUENCE KGKGQGWITA EYSMLPRATQ QRTIRESVQG RIGGRTHEIQ RMIGRAMRTA DATA SEQUENCE VELTKIGERT IWVDCDVIQA DGGTRTAAIT GAFVAVADAI IKLHKEGIIE DATA SEQUENCE ETPIKDFVAA VSVGIVNDRI LLDLNFEEDS AAQVDMNVVG TGSGRLSEVH DATA SEQUENCE TMGEEYSFTK DELIKMLDLA QKGINELIEL QKKLYVIQDG KWERSELKEV DATA SEQUENCE SSTT 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.294 176.300 -0.010 0.000 0.893 2 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 2 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 3 S N 0.567 116.262 115.700 -0.008 0.000 2.393 3 S HA -0.296 4.174 4.470 -0.001 0.000 0.235 3 S C 1.128 175.729 174.600 0.002 0.000 1.061 3 S CA 2.320 60.519 58.200 -0.001 0.000 1.129 3 S CB -0.513 62.689 63.200 0.003 0.000 1.011 3 S HN 0.849 nan 8.310 nan 0.000 0.436 4 D N 0.716 121.118 120.400 0.003 0.000 2.325 4 D HA 0.341 4.981 4.640 -0.001 0.000 0.234 4 D C 1.235 177.535 176.300 -0.000 0.000 1.122 4 D CA 0.436 54.439 54.000 0.005 0.000 0.850 4 D CB -0.810 39.996 40.800 0.009 0.000 0.921 4 D HN 0.766 nan 8.370 nan 0.000 0.513 5 G N 0.568 109.366 108.800 -0.004 0.000 2.168 5 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.257 5 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.257 5 G C 0.262 175.157 174.900 -0.010 0.000 0.997 5 G CA 0.218 45.314 45.100 -0.006 0.000 0.708 5 G HN 0.671 nan 8.290 nan 0.000 0.520 6 R N 0.420 120.913 120.500 -0.012 0.000 2.410 6 R HA 0.541 4.881 4.340 -0.001 0.000 0.288 6 R C 0.870 177.157 176.300 -0.020 0.000 1.051 6 R CA -0.662 55.428 56.100 -0.017 0.000 1.021 6 R CB 0.514 30.803 30.300 -0.018 0.000 1.032 6 R HN 0.268 nan 8.270 nan 0.000 0.481 7 K N 1.764 122.150 120.400 -0.023 0.000 2.187 7 K HA -0.035 4.285 4.320 -0.001 0.000 0.247 7 K C 0.845 177.428 176.600 -0.028 0.000 1.019 7 K CA 0.006 56.279 56.287 -0.024 0.000 0.893 7 K CB 0.485 32.969 32.500 -0.025 0.000 1.025 7 K HN 0.632 nan 8.250 nan 0.000 0.500 8 E N 0.950 121.133 120.200 -0.028 0.000 2.152 8 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 8 E C 0.496 177.075 176.600 -0.036 0.000 0.983 8 E CA 1.104 57.484 56.400 -0.032 0.000 0.818 8 E CB 0.091 29.772 29.700 -0.031 0.000 0.758 8 E HN 0.552 nan 8.360 nan 0.000 0.467 9 D N 0.353 120.732 120.400 -0.036 0.000 2.491 9 D HA -0.033 4.607 4.640 -0.001 0.000 0.228 9 D C -0.025 176.248 176.300 -0.045 0.000 1.183 9 D CA -0.069 53.908 54.000 -0.039 0.000 0.827 9 D CB -0.075 40.704 40.800 -0.035 0.000 0.989 9 D HN 0.023 nan 8.370 nan 0.000 0.494 10 Q N 0.741 120.513 119.800 -0.046 0.000 2.333 10 Q HA 0.418 4.757 4.340 -0.001 0.000 0.267 10 Q C -0.673 175.287 176.000 -0.067 0.000 1.012 10 Q CA -0.772 54.999 55.803 -0.053 0.000 0.824 10 Q CB 1.804 30.517 28.738 -0.042 0.000 1.290 10 Q HN 0.151 nan 8.270 nan 0.000 0.449 11 L N 2.587 123.755 121.223 -0.092 0.000 2.466 11 L HA 0.369 4.708 4.340 -0.001 0.000 0.257 11 L C 0.513 177.317 176.870 -0.111 0.000 1.189 11 L CA -0.403 54.356 54.840 -0.134 0.000 0.813 11 L CB 0.494 42.432 42.059 -0.202 0.000 1.118 11 L HN 0.654 nan 8.230 nan 0.000 0.471 12 R N 0.828 121.255 120.500 -0.123 0.000 2.574 12 R HA 0.268 4.608 4.340 -0.001 0.000 0.266 12 R C -2.315 173.938 176.300 -0.079 0.000 1.157 12 R CA -1.265 54.797 56.100 -0.064 0.000 1.187 12 R CB -0.320 29.974 30.300 -0.011 0.000 1.179 12 R HN 0.321 nan 8.270 nan 0.000 0.600 13 P HA 0.020 nan 4.420 nan 0.000 0.266 13 P C -1.050 176.249 177.300 -0.003 0.000 1.215 13 P CA 0.197 63.287 63.100 -0.018 0.000 0.763 13 P CB 0.606 32.310 31.700 0.007 0.000 0.806 14 V N 3.377 123.277 119.914 -0.024 0.000 2.532 14 V HA 0.558 4.678 4.120 -0.001 0.000 0.295 14 V C 0.316 176.453 176.094 0.072 0.000 1.041 14 V CA -0.119 62.199 62.300 0.030 0.000 0.926 14 V CB 1.758 33.548 31.823 -0.055 0.000 0.992 14 V HN 0.482 nan 8.190 nan 0.000 0.457 15 S N 4.552 120.326 115.700 0.123 0.000 2.619 15 S HA 0.727 5.197 4.470 -0.001 0.000 0.280 15 S C -1.182 173.475 174.600 0.096 0.000 1.150 15 S CA -0.500 57.752 58.200 0.087 0.000 0.978 15 S CB 0.792 64.029 63.200 0.062 0.000 1.041 15 S HN 0.539 nan 8.310 nan 0.000 0.485 16 I N 4.005 124.627 120.570 0.087 0.000 2.447 16 I HA 0.434 4.604 4.170 -0.001 0.000 0.287 16 I C -0.348 175.806 176.117 0.062 0.000 1.023 16 I CA -0.484 60.866 61.300 0.084 0.000 1.083 16 I CB 2.034 40.113 38.000 0.131 0.000 1.245 16 I HN 0.535 nan 8.210 nan 0.000 0.434 17 Q N 6.898 126.720 119.800 0.037 0.000 2.357 17 Q HA 0.440 4.780 4.340 -0.001 0.000 0.266 17 Q C -0.676 175.378 176.000 0.089 0.000 1.021 17 Q CA -0.888 54.954 55.803 0.064 0.000 0.784 17 Q CB 1.665 30.451 28.738 0.080 0.000 1.243 17 Q HN 0.693 nan 8.270 nan 0.000 0.465 18 R N 1.943 122.496 120.500 0.089 0.000 2.546 18 R HA 0.383 4.723 4.340 -0.001 0.000 0.266 18 R C -0.526 175.846 176.300 0.119 0.000 1.086 18 R CA -0.348 55.809 56.100 0.095 0.000 1.160 18 R CB 0.519 30.850 30.300 0.051 0.000 1.138 18 R HN 0.494 nan 8.270 nan 0.000 0.567 19 D N -0.674 119.795 120.400 0.114 0.000 2.772 19 D HA -0.205 4.435 4.640 -0.001 0.000 0.233 19 D C -0.131 176.247 176.300 0.130 0.000 1.143 19 D CA 0.814 54.873 54.000 0.098 0.000 0.700 19 D CB -1.137 39.698 40.800 0.058 0.000 1.076 19 D HN 0.585 nan 8.370 nan 0.000 0.430 20 F N 0.237 120.194 119.950 0.012 0.000 2.171 20 F HA 0.071 4.597 4.527 -0.000 0.000 0.300 20 F C 0.990 176.785 175.800 -0.008 0.000 1.090 20 F CA 1.218 59.221 58.000 0.004 0.000 1.293 20 F CB 0.252 39.256 39.000 0.008 0.000 1.013 20 F HN 0.064 nan 8.300 nan 0.000 0.486 21 L N -0.687 120.539 121.223 0.005 0.000 2.323 21 L HA 0.299 4.638 4.340 -0.001 0.000 0.265 21 L C 0.882 177.730 176.870 -0.037 0.000 1.012 21 L CA -0.781 53.996 54.840 -0.105 0.000 0.820 21 L CB 1.950 43.997 42.059 -0.021 0.000 1.334 21 L HN -0.278 nan 8.230 nan 0.000 0.427 22 E N -0.161 119.991 120.200 -0.080 0.000 2.102 22 E HA -0.050 4.300 4.350 -0.001 0.000 0.190 22 E C 1.531 178.245 176.600 0.189 0.000 0.971 22 E CA 1.141 57.550 56.400 0.015 0.000 0.821 22 E CB 0.058 29.739 29.700 -0.033 0.000 0.777 22 E HN 0.490 nan 8.360 nan 0.000 0.460 23 Y N 0.519 120.817 120.300 -0.004 0.000 2.242 23 Y HA -0.003 4.547 4.550 -0.001 0.000 0.291 23 Y C -0.858 175.051 175.900 0.015 0.000 1.137 23 Y CA -0.483 57.619 58.100 0.003 0.000 1.181 23 Y CB -1.002 37.458 38.460 -0.000 0.000 0.989 23 Y HN 0.092 nan 8.280 nan 0.000 0.527 24 P HA 0.067 nan 4.420 nan 0.000 0.277 24 P C 0.005 177.361 177.300 0.093 0.000 1.240 24 P CA 0.107 63.283 63.100 0.127 0.000 0.798 24 P CB 0.931 32.705 31.700 0.123 0.000 0.979 25 E N 0.353 120.594 120.200 0.068 0.000 2.160 25 E HA 0.009 4.358 4.350 -0.001 0.000 0.195 25 E C 1.004 177.634 176.600 0.049 0.000 0.991 25 E CA 1.404 57.834 56.400 0.049 0.000 0.810 25 E CB -0.344 29.376 29.700 0.033 0.000 0.742 25 E HN 0.623 nan 8.360 nan 0.000 0.466 26 G N -1.041 107.790 108.800 0.052 0.000 2.719 26 G HA2 0.556 4.516 3.960 -0.001 0.000 0.298 26 G HA3 0.556 4.516 3.960 -0.001 0.000 0.298 26 G C -1.239 173.701 174.900 0.068 0.000 1.411 26 G CA -0.187 44.942 45.100 0.049 0.000 0.991 26 G HN 0.126 nan 8.290 nan 0.000 0.509 27 S N -1.393 114.358 115.700 0.085 0.000 2.558 27 S HA 0.747 5.216 4.470 -0.001 0.000 0.277 27 S C -0.493 174.185 174.600 0.130 0.000 1.143 27 S CA -0.337 57.931 58.200 0.113 0.000 0.865 27 S CB 1.017 64.309 63.200 0.153 0.000 1.102 27 S HN 2.336 nan 8.310 nan 0.000 0.454 28 C N 1.346 120.702 119.300 0.094 0.000 3.311 28 C HA 0.885 5.344 4.460 -0.001 0.000 0.325 28 C C -1.535 173.358 174.990 -0.161 0.000 1.352 28 C CA -0.867 58.173 59.018 0.038 0.000 1.308 28 C CB 0.373 28.140 27.740 0.044 0.000 1.619 28 C HN 1.352 nan 8.230 nan 0.000 0.469 29 L N 2.689 123.711 121.223 -0.335 0.000 2.319 29 L HA 0.799 5.139 4.340 -0.001 0.000 0.281 29 L C -0.654 176.075 176.870 -0.235 0.000 1.005 29 L CA -0.548 53.965 54.840 -0.544 0.000 0.828 29 L CB 0.860 42.272 42.059 -1.079 0.000 1.227 29 L HN 0.923 nan 8.230 nan 0.000 0.415 30 I N 4.291 124.765 120.570 -0.160 0.000 2.562 30 I HA 0.770 4.940 4.170 -0.001 0.000 0.301 30 I C -0.763 175.319 176.117 -0.058 0.000 1.003 30 I CA -0.116 61.151 61.300 -0.056 0.000 1.127 30 I CB 1.895 39.876 38.000 -0.032 0.000 1.304 30 I HN 0.848 nan 8.210 nan 0.000 0.446 31 S N 5.754 121.491 115.700 0.061 0.000 2.548 31 S HA 0.593 5.063 4.470 -0.001 0.000 0.276 31 S C -1.288 173.535 174.600 0.371 0.000 1.129 31 S CA -0.634 57.626 58.200 0.099 0.000 0.931 31 S CB 1.465 64.696 63.200 0.051 0.000 1.068 31 S HN 0.386 nan 8.310 nan 0.000 0.480 32 F N 2.561 122.515 119.950 0.006 0.000 2.434 32 F HA 0.704 5.231 4.527 -0.000 0.000 0.367 32 F C 1.325 177.133 175.800 0.013 0.000 1.093 32 F CA -0.055 57.953 58.000 0.013 0.000 1.085 32 F CB 0.657 39.669 39.000 0.021 0.000 1.322 32 F HN 1.273 nan 8.300 nan 0.000 0.452 33 G N 3.995 112.895 108.800 0.165 0.000 2.556 33 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.283 33 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.283 33 G C 1.213 176.164 174.900 0.085 0.000 1.177 33 G CA 0.212 45.373 45.100 0.101 0.000 0.978 33 G HN 0.381 nan 8.290 nan 0.000 0.554 34 K N 0.925 121.367 120.400 0.071 0.000 2.366 34 K HA 0.114 4.434 4.320 -0.001 0.000 0.198 34 K C 1.351 177.973 176.600 0.036 0.000 1.044 34 K CA 0.877 57.191 56.287 0.046 0.000 0.973 34 K CB -0.513 32.009 32.500 0.037 0.000 0.767 34 K HN 0.440 nan 8.250 nan 0.000 0.475 35 T N 3.352 117.941 114.554 0.059 0.000 2.769 35 T HA 0.121 4.470 4.350 -0.001 0.000 0.293 35 T C 0.021 174.712 174.700 -0.015 0.000 0.931 35 T CA 0.308 62.422 62.100 0.024 0.000 1.139 35 T CB 0.327 69.224 68.868 0.048 0.000 0.881 35 T HN 0.020 nan 8.240 nan 0.000 0.532 36 K N 2.657 123.027 120.400 -0.050 0.000 2.378 36 K HA 0.676 4.995 4.320 -0.001 0.000 0.252 36 K C -1.333 175.199 176.600 -0.114 0.000 0.931 36 K CA -0.907 55.331 56.287 -0.081 0.000 0.794 36 K CB 2.531 34.991 32.500 -0.066 0.000 1.181 36 K HN 0.255 nan 8.250 nan 0.000 0.425 37 V N 3.954 123.780 119.914 -0.146 0.000 2.569 37 V HA 0.373 4.493 4.120 -0.001 0.000 0.301 37 V C -0.337 175.661 176.094 -0.160 0.000 1.044 37 V CA -0.854 61.359 62.300 -0.143 0.000 0.874 37 V CB 1.742 33.484 31.823 -0.135 0.000 1.002 37 V HN 0.695 nan 8.190 nan 0.000 0.424 38 I N 3.747 124.235 120.570 -0.137 0.000 2.352 38 I HA 0.301 4.471 4.170 -0.001 0.000 0.290 38 I C -0.282 175.805 176.117 -0.050 0.000 1.036 38 I CA 0.113 61.337 61.300 -0.126 0.000 1.336 38 I CB 0.742 38.721 38.000 -0.036 0.000 1.407 38 I HN 0.555 nan 8.210 nan 0.000 0.497 39 C N 4.804 124.083 119.300 -0.034 0.000 2.301 39 C HA 0.585 5.044 4.460 -0.001 0.000 0.323 39 C C 0.591 175.606 174.990 0.042 0.000 1.265 39 C CA -0.525 58.496 59.018 0.004 0.000 1.503 39 C CB 0.602 28.340 27.740 -0.004 0.000 2.195 39 C HN 0.805 nan 8.230 nan 0.000 0.477 40 T N 0.248 114.840 114.554 0.063 0.000 2.908 40 T HA 0.859 5.208 4.350 -0.001 0.000 0.290 40 T C -0.654 174.095 174.700 0.081 0.000 1.034 40 T CA -0.513 61.640 62.100 0.088 0.000 1.010 40 T CB 1.938 70.880 68.868 0.122 0.000 1.068 40 T HN 0.957 nan 8.240 nan 0.000 0.481 41 A N 1.736 124.601 122.820 0.074 0.000 2.335 41 A HA 0.736 5.056 4.320 -0.001 0.000 0.304 41 A C -0.275 177.365 177.584 0.092 0.000 1.118 41 A CA -0.780 51.295 52.037 0.063 0.000 0.757 41 A CB 1.251 20.251 19.000 -0.000 0.000 1.188 41 A HN 0.810 nan 8.150 nan 0.000 0.460 42 S N 0.861 116.648 115.700 0.145 0.000 2.500 42 S HA 0.556 5.025 4.470 -0.001 0.000 0.301 42 S C -0.313 174.364 174.600 0.129 0.000 1.092 42 S CA -0.547 57.732 58.200 0.131 0.000 1.030 42 S CB 1.690 64.977 63.200 0.145 0.000 1.031 42 S HN 0.622 nan 8.310 nan 0.000 0.483 43 V N 4.311 124.270 119.914 0.075 0.000 2.461 43 V HA 0.357 4.477 4.120 -0.001 0.000 0.275 43 V C -0.361 175.765 176.094 0.054 0.000 1.047 43 V CA -0.470 61.869 62.300 0.064 0.000 0.955 43 V CB 0.554 32.397 31.823 0.033 0.000 0.988 43 V HN 0.679 nan 8.190 nan 0.000 0.471 44 I N 4.155 124.771 120.570 0.076 0.000 2.362 44 I HA 0.342 4.512 4.170 -0.001 0.000 0.289 44 I C 0.829 176.970 176.117 0.039 0.000 0.994 44 I CA -0.629 60.699 61.300 0.047 0.000 1.158 44 I CB 1.627 39.670 38.000 0.072 0.000 1.315 44 I HN 0.579 nan 8.210 nan 0.000 0.451 45 E N 4.354 124.561 120.200 0.012 0.000 2.651 45 E HA 0.019 4.369 4.350 -0.001 0.000 0.236 45 E C -0.167 176.435 176.600 0.003 0.000 1.422 45 E CA 0.174 56.578 56.400 0.006 0.000 1.534 45 E CB -0.379 29.317 29.700 -0.006 0.000 1.381 45 E HN 0.569 nan 8.360 nan 0.000 0.435 46 N N -1.703 117.007 118.700 0.016 0.000 3.243 46 N HA 0.382 5.122 4.740 -0.001 0.000 0.280 46 N C -1.796 173.724 175.510 0.016 0.000 1.545 46 N CA -0.682 52.371 53.050 0.005 0.000 0.854 46 N CB 1.499 39.985 38.487 -0.002 0.000 1.612 46 N HN -0.155 nan 8.380 nan 0.000 0.577 47 V N 0.797 120.698 119.914 -0.021 0.000 3.114 47 V HA 0.619 4.739 4.120 -0.001 0.000 0.308 47 V C -2.305 173.714 176.094 -0.125 0.000 1.168 47 V CA -1.598 60.663 62.300 -0.065 0.000 1.015 47 V CB 2.221 33.965 31.823 -0.131 0.000 1.050 47 V HN 0.677 nan 8.190 nan 0.000 0.433 48 P HA 0.169 nan 4.420 nan 0.000 0.269 48 P C 0.444 177.582 177.300 -0.270 0.000 1.215 48 P CA 0.001 62.975 63.100 -0.211 0.000 0.780 48 P CB 0.462 31.962 31.700 -0.334 0.000 0.898 49 N N 1.478 120.128 118.700 -0.082 0.000 2.149 49 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 49 N C 1.495 176.964 175.510 -0.068 0.000 1.019 49 N CA 1.145 54.161 53.050 -0.057 0.000 0.857 49 N CB -0.400 38.100 38.487 0.022 0.000 0.997 49 N HN 0.678 nan 8.380 nan 0.000 0.426 50 W N 0.619 121.836 121.300 -0.139 0.000 2.848 50 W HA 0.101 4.761 4.660 -0.001 0.000 0.241 50 W C 0.735 177.162 176.519 -0.153 0.000 1.289 50 W CA -0.002 57.259 57.345 -0.140 0.000 1.396 50 W CB -0.843 28.519 29.460 -0.164 0.000 1.138 50 W HN 0.014 nan 8.180 nan 0.000 0.677 51 L N 0.744 121.471 121.223 -0.827 0.000 2.642 51 L HA 0.128 4.468 4.340 -0.001 0.000 0.233 51 L C 1.365 178.007 176.870 -0.381 0.000 1.077 51 L CA -0.063 54.297 54.840 -0.799 0.000 0.879 51 L CB -0.371 41.031 42.059 -1.095 0.000 1.151 51 L HN -0.410 nan 8.230 nan 0.000 0.495 52 K N 1.064 121.300 120.400 -0.274 0.000 2.600 52 K HA -0.092 4.228 4.320 -0.001 0.000 0.280 52 K C 1.248 177.778 176.600 -0.116 0.000 0.971 52 K CA 1.137 57.329 56.287 -0.157 0.000 1.053 52 K CB -0.129 32.308 32.500 -0.105 0.000 0.856 52 K HN 0.338 nan 8.250 nan 0.000 0.495 53 G N 2.595 111.343 108.800 -0.087 0.000 2.205 53 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.269 53 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.269 53 G C 0.619 175.481 174.900 -0.063 0.000 0.977 53 G CA 1.003 46.065 45.100 -0.062 0.000 0.652 53 G HN 0.631 nan 8.290 nan 0.000 0.539 54 K N 0.684 121.030 120.400 -0.090 0.000 2.504 54 K HA 0.362 4.682 4.320 -0.001 0.000 0.199 54 K C 1.585 178.149 176.600 -0.061 0.000 1.028 54 K CA 0.250 56.492 56.287 -0.076 0.000 1.164 54 K CB -0.148 32.288 32.500 -0.106 0.000 0.877 54 K HN 1.099 nan 8.250 nan 0.000 0.508 55 G N 2.670 111.437 108.800 -0.054 0.000 2.393 55 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.299 55 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.299 55 G C -0.294 174.585 174.900 -0.034 0.000 0.990 55 G CA 0.750 45.828 45.100 -0.038 0.000 1.118 55 G HN 0.483 nan 8.290 nan 0.000 0.513 56 Q N -0.965 118.807 119.800 -0.048 0.000 2.482 56 Q HA 0.638 4.977 4.340 -0.001 0.000 0.286 56 Q C 0.326 176.315 176.000 -0.018 0.000 1.007 56 Q CA -0.333 55.453 55.803 -0.027 0.000 0.801 56 Q CB 1.397 30.119 28.738 -0.026 0.000 1.455 56 Q HN 0.677 nan 8.270 nan 0.000 0.398 57 G N 0.716 109.533 108.800 0.028 0.000 2.705 57 G HA2 0.583 4.542 3.960 -0.001 0.000 0.299 57 G HA3 0.583 4.542 3.960 -0.001 0.000 0.299 57 G C -1.815 173.207 174.900 0.203 0.000 1.315 57 G CA -0.496 44.644 45.100 0.067 0.000 1.045 57 G HN 0.557 nan 8.290 nan 0.000 0.517 58 W N -0.752 120.508 121.300 -0.066 0.000 3.075 58 W HA 0.658 5.318 4.660 -0.000 0.000 0.334 58 W C -1.948 174.558 176.519 -0.021 0.000 1.243 58 W CA -0.772 56.546 57.345 -0.045 0.000 1.170 58 W CB 1.744 31.172 29.460 -0.053 0.000 1.452 58 W HN 0.326 nan 8.180 nan 0.000 0.572 59 I N 3.047 123.198 120.570 -0.698 0.000 2.569 59 I HA 0.334 4.504 4.170 -0.001 0.000 0.290 59 I C -0.389 175.291 176.117 -0.729 0.000 1.088 59 I CA -0.472 60.519 61.300 -0.515 0.000 1.047 59 I CB 2.515 40.263 38.000 -0.420 0.000 1.237 59 I HN 0.154 nan 8.210 nan 0.000 0.421 60 T N 4.159 118.469 114.554 -0.407 0.000 2.903 60 T HA 0.845 5.194 4.350 -0.001 0.000 0.299 60 T C -1.420 172.952 174.700 -0.547 0.000 1.093 60 T CA -0.399 61.472 62.100 -0.382 0.000 1.002 60 T CB 1.779 70.563 68.868 -0.139 0.000 1.127 60 T HN 0.709 nan 8.240 nan 0.000 0.488 61 A N 2.646 125.185 122.820 -0.468 0.000 2.374 61 A HA 0.819 5.138 4.320 -0.001 0.000 0.317 61 A C -0.767 176.589 177.584 -0.380 0.000 1.094 61 A CA -0.685 51.087 52.037 -0.441 0.000 0.765 61 A CB 1.514 20.375 19.000 -0.232 0.000 1.268 61 A HN 0.823 nan 8.150 nan 0.000 0.438 62 E N 0.568 120.594 120.200 -0.290 0.000 2.210 62 E HA 0.534 4.884 4.350 -0.001 0.000 0.266 62 E C -2.016 174.641 176.600 0.095 0.000 0.883 62 E CA -0.446 55.927 56.400 -0.045 0.000 0.761 62 E CB 1.431 31.199 29.700 0.112 0.000 1.156 62 E HN 0.642 nan 8.360 nan 0.000 0.412 63 Y N 2.972 123.273 120.300 0.001 0.000 2.446 63 Y HA 0.579 5.129 4.550 -0.000 0.000 0.345 63 Y C -1.197 174.728 175.900 0.041 0.000 0.984 63 Y CA -0.422 57.685 58.100 0.012 0.000 1.058 63 Y CB 1.664 40.126 38.460 0.003 0.000 1.220 63 Y HN 0.530 nan 8.280 nan 0.000 0.455 64 S N 5.766 121.187 115.700 -0.466 0.000 2.533 64 S HA 0.517 4.986 4.470 -0.001 0.000 0.271 64 S C -1.389 172.923 174.600 -0.480 0.000 1.143 64 S CA -1.021 56.994 58.200 -0.309 0.000 0.891 64 S CB 1.591 64.730 63.200 -0.100 0.000 1.105 64 S HN 0.861 nan 8.310 nan 0.000 0.468 65 M N 3.812 123.248 119.600 -0.272 0.000 2.023 65 M HA 0.461 4.940 4.480 -0.001 0.000 0.325 65 M C -1.119 175.118 176.300 -0.106 0.000 0.963 65 M CA -0.754 54.420 55.300 -0.211 0.000 0.928 65 M CB 0.505 33.036 32.600 -0.115 0.000 1.429 65 M HN 0.773 nan 8.290 nan 0.000 0.404 66 L N 7.113 128.276 121.223 -0.101 0.000 2.628 66 L HA -0.068 4.272 4.340 -0.001 0.000 0.292 66 L C -1.427 175.414 176.870 -0.049 0.000 1.250 66 L CA -0.697 54.106 54.840 -0.061 0.000 0.892 66 L CB 0.036 42.063 42.059 -0.053 0.000 1.138 66 L HN 0.552 nan 8.230 nan 0.000 0.502 67 P HA -0.206 nan 4.420 nan 0.000 0.219 67 P C 0.350 177.628 177.300 -0.037 0.000 1.147 67 P CA 1.287 64.370 63.100 -0.029 0.000 0.821 67 P CB 0.044 31.733 31.700 -0.019 0.000 0.771 68 R N 0.010 120.486 120.500 -0.041 0.000 3.070 68 R HA 0.557 4.897 4.340 -0.001 0.000 0.252 68 R C -0.945 175.317 176.300 -0.064 0.000 1.370 68 R CA -0.714 55.358 56.100 -0.047 0.000 1.482 68 R CB -0.929 29.349 30.300 -0.036 0.000 1.220 68 R HN -0.080 nan 8.270 nan 0.000 0.622 69 A N 1.195 123.965 122.820 -0.082 0.000 2.374 69 A HA 0.525 4.845 4.320 -0.001 0.000 0.317 69 A C 0.220 177.698 177.584 -0.177 0.000 1.094 69 A CA -0.082 51.890 52.037 -0.109 0.000 0.765 69 A CB 1.095 20.039 19.000 -0.093 0.000 1.268 69 A HN 0.981 nan 8.150 nan 0.000 0.438 70 T N -0.546 113.867 114.554 -0.234 0.000 4.040 70 T HA -0.314 4.035 4.350 -0.001 0.000 0.341 70 T C 0.520 175.048 174.700 -0.286 0.000 0.758 70 T CA 2.429 64.278 62.100 -0.418 0.000 1.893 70 T CB -2.730 65.620 68.868 -0.863 0.000 1.886 70 T HN 2.570 nan 8.240 nan 0.000 0.833 71 Q N -2.483 117.223 119.800 -0.156 0.000 2.461 71 Q HA -0.334 4.006 4.340 -0.001 0.000 0.264 71 Q C -0.030 175.916 176.000 -0.089 0.000 1.085 71 Q CA 2.434 58.181 55.803 -0.094 0.000 1.006 71 Q CB -1.793 26.907 28.738 -0.063 0.000 1.437 71 Q HN 0.969 nan 8.270 nan 0.000 0.514 72 Q N -0.110 119.622 119.800 -0.114 0.000 3.375 72 Q HA 0.710 5.049 4.340 -0.001 0.000 0.295 72 Q C -1.337 174.624 176.000 -0.065 0.000 0.996 72 Q CA -0.958 54.794 55.803 -0.086 0.000 0.801 72 Q CB 1.094 29.767 28.738 -0.110 0.000 2.066 72 Q HN 0.324 nan 8.270 nan 0.000 0.424 73 R N -0.769 119.701 120.500 -0.050 0.000 2.387 73 R HA 0.604 4.944 4.340 -0.001 0.000 0.314 73 R C -1.379 174.902 176.300 -0.032 0.000 0.958 73 R CA 0.105 56.184 56.100 -0.035 0.000 0.846 73 R CB 1.266 31.554 30.300 -0.020 0.000 1.147 73 R HN 0.554 nan 8.270 nan 0.000 0.447 74 T N 5.769 120.305 114.554 -0.030 0.000 3.585 74 T HA 0.231 4.580 4.350 -0.001 0.000 0.252 74 T C 0.096 174.788 174.700 -0.012 0.000 1.382 74 T CA -0.454 61.634 62.100 -0.020 0.000 1.584 74 T CB -0.351 68.499 68.868 -0.030 0.000 0.892 74 T HN 0.571 nan 8.240 nan 0.000 0.671 75 I N 2.813 123.379 120.570 -0.006 0.000 2.826 75 I HA 0.045 4.215 4.170 -0.001 0.000 0.295 75 I C 0.823 176.944 176.117 0.006 0.000 1.213 75 I CA -0.141 61.159 61.300 -0.001 0.000 1.436 75 I CB 0.468 38.470 38.000 0.003 0.000 1.348 75 I HN 0.342 nan 8.210 nan 0.000 0.570 76 R N 6.328 126.833 120.500 0.007 0.000 2.905 76 R HA -0.010 4.330 4.340 -0.001 0.000 0.273 76 R C 0.375 176.692 176.300 0.029 0.000 1.033 76 R CA -0.321 55.789 56.100 0.017 0.000 1.182 76 R CB 0.150 30.460 30.300 0.017 0.000 1.097 76 R HN 0.588 nan 8.270 nan 0.000 0.504 77 E N 0.823 121.050 120.200 0.044 0.000 2.301 77 E HA -0.028 4.321 4.350 -0.001 0.000 0.195 77 E C 0.502 177.133 176.600 0.051 0.000 1.171 77 E CA 0.219 56.650 56.400 0.051 0.000 1.142 77 E CB 0.367 30.114 29.700 0.077 0.000 1.218 77 E HN 0.461 nan 8.360 nan 0.000 0.448 78 S N -0.208 115.516 115.700 0.039 0.000 2.885 78 S HA -0.003 4.466 4.470 -0.001 0.000 0.172 78 S C 1.205 175.821 174.600 0.027 0.000 0.703 78 S CA -0.027 58.194 58.200 0.036 0.000 0.820 78 S CB 0.028 63.247 63.200 0.032 0.000 0.766 78 S HN 0.079 nan 8.310 nan 0.000 0.605 79 V N 2.832 122.759 119.914 0.021 0.000 3.299 79 V HA 0.257 4.377 4.120 -0.001 0.000 0.369 79 V C 1.208 177.311 176.094 0.015 0.000 1.245 79 V CA 0.825 63.135 62.300 0.016 0.000 1.459 79 V CB -0.824 31.007 31.823 0.013 0.000 1.203 79 V HN 0.629 nan 8.190 nan 0.000 0.451 80 Q N 0.068 119.878 119.800 0.018 0.000 2.445 80 Q HA 0.365 4.704 4.340 -0.001 0.000 0.257 80 Q C 1.339 177.349 176.000 0.016 0.000 0.806 80 Q CA 1.012 56.824 55.803 0.016 0.000 0.987 80 Q CB 1.414 30.161 28.738 0.016 0.000 1.248 80 Q HN 0.527 nan 8.270 nan 0.000 0.542 81 G N 1.389 110.202 108.800 0.021 0.000 2.979 81 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.238 81 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.238 81 G C -0.750 174.164 174.900 0.022 0.000 1.805 81 G CA -0.269 44.843 45.100 0.021 0.000 1.389 81 G HN 0.177 nan 8.290 nan 0.000 0.517 82 R N 0.993 121.503 120.500 0.016 0.000 2.587 82 R HA 0.196 4.536 4.340 -0.001 0.000 0.268 82 R C 0.066 176.371 176.300 0.009 0.000 0.978 82 R CA 0.341 56.447 56.100 0.011 0.000 1.097 82 R CB -0.074 30.229 30.300 0.004 0.000 0.917 82 R HN 0.646 nan 8.270 nan 0.000 0.414 83 I N 1.720 122.289 120.570 -0.002 0.000 2.359 83 I HA 0.225 4.395 4.170 -0.001 0.000 0.284 83 I C 0.450 176.495 176.117 -0.120 0.000 1.018 83 I CA -0.385 60.903 61.300 -0.021 0.000 1.173 83 I CB 1.182 39.205 38.000 0.038 0.000 1.326 83 I HN 0.622 nan 8.210 nan 0.000 0.462 84 G N 4.391 113.128 108.800 -0.105 0.000 2.321 84 G HA2 0.097 4.057 3.960 -0.001 0.000 0.237 84 G HA3 0.097 4.057 3.960 -0.001 0.000 0.237 84 G C 0.926 175.647 174.900 -0.299 0.000 1.282 84 G CA 0.156 45.177 45.100 -0.132 0.000 0.886 84 G HN 0.928 nan 8.290 nan 0.000 0.528 85 G N 1.203 109.875 108.800 -0.213 0.000 2.920 85 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.208 85 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.208 85 G C 1.528 176.366 174.900 -0.104 0.000 1.159 85 G CA 0.303 45.272 45.100 -0.218 0.000 0.784 85 G HN 0.620 nan 8.290 nan 0.000 0.535 86 R N 0.095 120.551 120.500 -0.074 0.000 2.066 86 R HA -0.015 4.325 4.340 -0.001 0.000 0.224 86 R C 2.113 178.403 176.300 -0.016 0.000 1.122 86 R CA 1.598 57.684 56.100 -0.023 0.000 0.974 86 R CB -0.782 29.518 30.300 0.001 0.000 0.871 86 R HN 0.163 nan 8.270 nan 0.000 0.435 87 T N 0.570 115.139 114.554 0.025 0.000 2.759 87 T HA -0.115 4.235 4.350 -0.001 0.000 0.269 87 T C 1.478 176.292 174.700 0.190 0.000 1.042 87 T CA 1.556 63.739 62.100 0.137 0.000 1.140 87 T CB -0.295 68.716 68.868 0.237 0.000 0.864 87 T HN 0.541 nan 8.240 nan 0.000 0.455 88 H N 0.011 119.088 119.070 0.011 0.000 2.428 88 H HA 0.057 4.613 4.556 -0.001 0.000 0.296 88 H C 2.523 177.832 175.328 -0.032 0.000 1.062 88 H CA 0.927 56.976 56.048 0.000 0.000 1.350 88 H CB 0.167 29.938 29.762 0.015 0.000 1.403 88 H HN 0.420 nan 8.280 nan 0.000 0.533 89 E N 1.400 121.651 120.200 0.086 0.000 2.077 89 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 89 E C 2.032 178.605 176.600 -0.045 0.000 0.989 89 E CA 0.992 57.403 56.400 0.017 0.000 0.800 89 E CB 0.065 29.771 29.700 0.010 0.000 0.746 89 E HN 0.442 nan 8.360 nan 0.000 0.452 90 I N 0.626 121.124 120.570 -0.121 0.000 2.353 90 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 90 I C 2.548 178.551 176.117 -0.190 0.000 1.119 90 I CA 0.908 62.060 61.300 -0.246 0.000 1.417 90 I CB -0.233 37.408 38.000 -0.597 0.000 1.078 90 I HN 0.169 nan 8.210 nan 0.000 0.421 91 Q N 0.501 120.235 119.800 -0.111 0.000 2.084 91 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 91 Q C 2.342 178.294 176.000 -0.081 0.000 0.978 91 Q CA 1.334 57.096 55.803 -0.067 0.000 0.844 91 Q CB -0.124 28.598 28.738 -0.026 0.000 0.898 91 Q HN 0.451 nan 8.270 nan 0.000 0.426 92 R N -0.000 120.466 120.500 -0.056 0.000 2.115 92 R HA -0.057 4.283 4.340 -0.001 0.000 0.230 92 R C 2.199 178.460 176.300 -0.065 0.000 1.111 92 R CA 1.017 57.087 56.100 -0.049 0.000 0.976 92 R CB -0.192 30.095 30.300 -0.022 0.000 0.870 92 R HN 0.335 nan 8.270 nan 0.000 0.445 93 M N 0.580 120.137 119.600 -0.072 0.000 2.077 93 M HA -0.134 4.345 4.480 -0.001 0.000 0.261 93 M C 2.046 178.301 176.300 -0.075 0.000 1.070 93 M CA 1.714 56.972 55.300 -0.069 0.000 1.125 93 M CB 0.019 32.578 32.600 -0.069 0.000 1.339 93 M HN 0.073 nan 8.290 nan 0.000 0.409 94 I N -0.155 120.363 120.570 -0.086 0.000 2.264 94 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 94 I C 2.429 178.481 176.117 -0.110 0.000 1.111 94 I CA 1.394 62.646 61.300 -0.080 0.000 1.382 94 I CB -0.896 37.062 38.000 -0.070 0.000 1.060 94 I HN 0.464 nan 8.210 nan 0.000 0.418 95 G N 0.320 109.036 108.800 -0.140 0.000 2.403 95 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.216 95 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.216 95 G C 1.834 176.610 174.900 -0.206 0.000 1.154 95 G CA 0.181 45.157 45.100 -0.207 0.000 0.784 95 G HN 0.248 nan 8.290 nan 0.000 0.538 96 R N 0.326 120.744 120.500 -0.137 0.000 2.092 96 R HA 0.031 4.371 4.340 -0.001 0.000 0.231 96 R C 3.002 179.244 176.300 -0.096 0.000 1.119 96 R CA 1.090 57.124 56.100 -0.110 0.000 0.970 96 R CB -0.291 29.968 30.300 -0.068 0.000 0.864 96 R HN 0.359 nan 8.270 nan 0.000 0.440 97 A N 1.011 123.784 122.820 -0.078 0.000 1.873 97 A HA -0.148 4.172 4.320 -0.001 0.000 0.215 97 A C 2.129 179.682 177.584 -0.051 0.000 1.186 97 A CA 1.160 53.166 52.037 -0.051 0.000 0.616 97 A CB -0.260 18.724 19.000 -0.027 0.000 0.823 97 A HN 0.083 nan 8.150 nan 0.000 0.442 98 M N -0.314 119.240 119.600 -0.076 0.000 2.108 98 M HA -0.111 4.369 4.480 -0.001 0.000 0.261 98 M C 2.131 178.353 176.300 -0.129 0.000 1.066 98 M CA 1.476 56.725 55.300 -0.084 0.000 1.107 98 M CB -1.361 31.156 32.600 -0.138 0.000 1.356 98 M HN 0.395 nan 8.290 nan 0.000 0.406 99 R N -0.741 119.645 120.500 -0.191 0.000 2.120 99 R HA -0.073 4.267 4.340 -0.001 0.000 0.234 99 R C 2.148 178.378 176.300 -0.117 0.000 1.123 99 R CA 1.623 57.599 56.100 -0.206 0.000 0.975 99 R CB -0.561 29.558 30.300 -0.301 0.000 0.866 99 R HN 0.388 nan 8.270 nan 0.000 0.446 100 T N 0.576 115.078 114.554 -0.086 0.000 2.867 100 T HA -0.078 4.272 4.350 -0.001 0.000 0.268 100 T C 1.715 176.387 174.700 -0.046 0.000 1.057 100 T CA 1.325 63.393 62.100 -0.052 0.000 1.136 100 T CB -0.020 68.824 68.868 -0.041 0.000 0.874 100 T HN 0.337 nan 8.240 nan 0.000 0.466 101 A N 0.570 123.362 122.820 -0.046 0.000 2.208 101 A HA 0.394 4.713 4.320 -0.001 0.000 0.209 101 A C 0.820 178.362 177.584 -0.071 0.000 1.161 101 A CA 0.152 52.170 52.037 -0.032 0.000 0.782 101 A CB 0.188 19.215 19.000 0.045 0.000 0.816 101 A HN 0.317 nan 8.150 nan 0.000 0.477 102 V N -0.105 119.751 119.914 -0.097 0.000 2.769 102 V HA 0.273 4.393 4.120 -0.001 0.000 0.312 102 V C -0.134 175.905 176.094 -0.092 0.000 1.061 102 V CA -0.788 61.435 62.300 -0.129 0.000 0.931 102 V CB 1.856 33.584 31.823 -0.159 0.000 1.010 102 V HN 0.483 nan 8.190 nan 0.000 0.433 103 E N 3.112 123.259 120.200 -0.088 0.000 2.026 103 E HA 0.276 4.626 4.350 -0.001 0.000 0.253 103 E C 0.681 177.252 176.600 -0.049 0.000 1.056 103 E CA -0.260 56.108 56.400 -0.053 0.000 0.927 103 E CB 0.217 29.890 29.700 -0.045 0.000 1.172 103 E HN 0.679 nan 8.360 nan 0.000 0.445 104 L N 2.539 123.741 121.223 -0.036 0.000 2.351 104 L HA -0.204 4.135 4.340 -0.001 0.000 0.220 104 L C 2.145 179.012 176.870 -0.004 0.000 1.127 104 L CA 1.028 55.858 54.840 -0.017 0.000 0.786 104 L CB -0.574 41.497 42.059 0.020 0.000 0.914 104 L HN 0.501 nan 8.230 nan 0.000 0.443 105 T N -0.290 114.261 114.554 -0.005 0.000 2.746 105 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 105 T C 1.690 176.381 174.700 -0.014 0.000 1.039 105 T CA 1.374 63.470 62.100 -0.005 0.000 1.142 105 T CB -0.052 68.814 68.868 -0.003 0.000 0.866 105 T HN 0.361 nan 8.240 nan 0.000 0.444 106 K N 0.394 120.779 120.400 -0.025 0.000 2.417 106 K HA 0.238 4.558 4.320 -0.001 0.000 0.196 106 K C 1.151 177.729 176.600 -0.036 0.000 1.023 106 K CA -0.072 56.197 56.287 -0.031 0.000 1.122 106 K CB 0.264 32.740 32.500 -0.040 0.000 0.850 106 K HN 0.237 nan 8.250 nan 0.000 0.521 107 I N 0.703 121.253 120.570 -0.033 0.000 3.226 107 I HA 0.030 4.200 4.170 -0.001 0.000 0.277 107 I C 1.006 177.114 176.117 -0.015 0.000 1.243 107 I CA 0.728 62.009 61.300 -0.032 0.000 1.459 107 I CB -0.813 37.164 38.000 -0.037 0.000 1.093 107 I HN 0.303 nan 8.210 nan 0.000 0.453 108 G N 1.494 110.287 108.800 -0.012 0.000 2.710 108 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.668 108 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.668 108 G C -0.067 174.828 174.900 -0.009 0.000 1.320 108 G CA -0.717 44.377 45.100 -0.009 0.000 0.860 108 G HN 0.287 nan 8.290 nan 0.000 0.538 109 E N 1.158 121.349 120.200 -0.015 0.000 2.346 109 E HA 0.181 4.531 4.350 -0.001 0.000 0.317 109 E C 1.131 177.726 176.600 -0.008 0.000 1.404 109 E CA 0.362 56.748 56.400 -0.024 0.000 1.534 109 E CB -0.137 29.541 29.700 -0.038 0.000 1.309 109 E HN 0.627 nan 8.360 nan 0.000 0.499 110 R N -1.354 119.154 120.500 0.013 0.000 2.855 110 R HA 0.613 4.953 4.340 -0.001 0.000 0.266 110 R C -0.698 175.647 176.300 0.074 0.000 1.034 110 R CA -0.829 55.291 56.100 0.033 0.000 0.944 110 R CB 1.249 31.563 30.300 0.023 0.000 1.219 110 R HN -0.181 nan 8.270 nan 0.000 0.474 111 T N 1.305 115.921 114.554 0.104 0.000 2.861 111 T HA 0.464 4.814 4.350 -0.001 0.000 0.287 111 T C -0.268 174.517 174.700 0.142 0.000 1.003 111 T CA -0.649 61.550 62.100 0.165 0.000 0.977 111 T CB 1.160 70.186 68.868 0.264 0.000 0.996 111 T HN 0.378 nan 8.240 nan 0.000 0.448 112 I N 2.798 123.424 120.570 0.093 0.000 2.297 112 I HA 0.232 4.402 4.170 -0.001 0.000 0.291 112 I C -0.295 175.886 176.117 0.107 0.000 1.033 112 I CA -0.592 60.749 61.300 0.068 0.000 1.253 112 I CB 0.702 38.684 38.000 -0.030 0.000 1.396 112 I HN 0.510 nan 8.210 nan 0.000 0.476 113 W N 8.557 129.858 121.300 0.003 0.000 2.357 113 W HA 0.406 5.066 4.660 -0.000 0.000 0.317 113 W C -1.253 175.269 176.519 0.005 0.000 1.101 113 W CA -0.479 56.875 57.345 0.016 0.000 1.380 113 W CB 1.091 30.571 29.460 0.034 0.000 1.266 113 W HN 0.110 nan 8.180 nan 0.000 0.419 114 V N 6.509 126.274 119.914 -0.248 0.000 2.432 114 V HA 0.059 4.178 4.120 -0.001 0.000 0.275 114 V C -0.386 175.607 176.094 -0.169 0.000 1.043 114 V CA 0.007 62.217 62.300 -0.150 0.000 0.925 114 V CB 1.415 33.138 31.823 -0.167 0.000 0.985 114 V HN 0.387 nan 8.190 nan 0.000 0.466 115 D N 3.023 123.435 120.400 0.019 0.000 2.481 115 D HA 0.507 5.146 4.640 -0.001 0.000 0.246 115 D C -1.096 175.230 176.300 0.045 0.000 1.109 115 D CA -0.163 53.882 54.000 0.074 0.000 0.845 115 D CB 1.097 42.019 40.800 0.203 0.000 1.160 115 D HN 0.603 nan 8.370 nan 0.000 0.534 116 C N 3.381 122.700 119.300 0.030 0.000 2.271 116 C HA 0.483 4.943 4.460 -0.001 0.000 0.323 116 C C -0.505 174.427 174.990 -0.098 0.000 1.245 116 C CA -0.882 58.137 59.018 0.003 0.000 1.548 116 C CB 0.255 28.046 27.740 0.086 0.000 2.214 116 C HN 0.535 nan 8.230 nan 0.000 0.477 117 D N 2.734 123.075 120.400 -0.099 0.000 2.441 117 D HA 0.321 4.961 4.640 -0.001 0.000 0.231 117 D C -0.317 175.884 176.300 -0.164 0.000 1.073 117 D CA -0.198 53.721 54.000 -0.136 0.000 0.850 117 D CB 1.219 41.989 40.800 -0.050 0.000 1.062 117 D HN 0.307 nan 8.370 nan 0.000 0.524 118 V N 6.503 126.265 119.914 -0.253 0.000 2.415 118 V HA 0.076 4.195 4.120 -0.001 0.000 0.267 118 V C 1.757 177.773 176.094 -0.130 0.000 1.042 118 V CA -0.087 62.096 62.300 -0.193 0.000 1.000 118 V CB 0.432 32.115 31.823 -0.232 0.000 1.015 118 V HN 0.607 nan 8.190 nan 0.000 0.478 119 I N 1.331 121.844 120.570 -0.096 0.000 3.860 119 I HA 0.389 4.559 4.170 -0.001 0.000 0.319 119 I C 0.586 176.670 176.117 -0.056 0.000 1.279 119 I CA 0.425 61.685 61.300 -0.065 0.000 1.220 119 I CB 0.303 38.277 38.000 -0.043 0.000 1.027 119 I HN 0.645 nan 8.210 nan 0.000 0.428 120 Q N 1.670 121.433 119.800 -0.062 0.000 2.364 120 Q HA 0.670 5.010 4.340 -0.001 0.000 0.257 120 Q C -1.917 174.054 176.000 -0.048 0.000 0.956 120 Q CA -0.492 55.282 55.803 -0.049 0.000 0.924 120 Q CB 2.482 31.200 28.738 -0.033 0.000 1.413 120 Q HN 0.409 nan 8.270 nan 0.000 0.418 121 A N 2.700 125.487 122.820 -0.055 0.000 2.318 121 A HA 0.600 4.919 4.320 -0.001 0.000 0.317 121 A C -0.912 176.647 177.584 -0.042 0.000 1.159 121 A CA -0.327 51.684 52.037 -0.044 0.000 0.799 121 A CB 1.189 20.153 19.000 -0.059 0.000 1.194 121 A HN 0.694 nan 8.150 nan 0.000 0.479 122 D N 1.554 121.970 120.400 0.027 0.000 3.078 122 D HA 0.439 5.078 4.640 -0.001 0.000 0.363 122 D C 0.214 176.618 176.300 0.173 0.000 1.391 122 D CA 1.056 55.110 54.000 0.091 0.000 0.754 122 D CB 0.011 40.861 40.800 0.082 0.000 1.238 122 D HN 1.567 nan 8.370 nan 0.000 0.500 123 G N -0.577 108.339 108.800 0.193 0.000 2.721 123 G HA2 0.383 4.343 3.960 -0.001 0.000 0.686 123 G HA3 0.383 4.343 3.960 -0.001 0.000 0.686 123 G C 0.806 175.793 174.900 0.146 0.000 1.236 123 G CA -0.039 45.179 45.100 0.196 0.000 0.786 123 G HN 1.214 nan 8.290 nan 0.000 0.616 124 G N 0.032 108.910 108.800 0.129 0.000 2.249 124 G HA2 0.020 3.980 3.960 -0.001 0.000 0.273 124 G HA3 0.020 3.980 3.960 -0.001 0.000 0.273 124 G C 1.649 176.579 174.900 0.051 0.000 1.036 124 G CA 1.811 46.986 45.100 0.124 0.000 0.824 124 G HN 2.675 nan 8.290 nan 0.000 0.504 125 T N -1.746 112.842 114.554 0.056 0.000 2.915 125 T HA -0.071 4.279 4.350 -0.001 0.000 0.269 125 T C 2.247 176.982 174.700 0.058 0.000 1.071 125 T CA 1.575 63.698 62.100 0.038 0.000 1.132 125 T CB -0.168 68.773 68.868 0.120 0.000 0.878 125 T HN 0.852 nan 8.240 nan 0.000 0.479 126 R N 1.333 121.857 120.500 0.040 0.000 2.161 126 R HA 0.029 4.368 4.340 -0.001 0.000 0.213 126 R C 2.317 178.602 176.300 -0.025 0.000 1.055 126 R CA 1.423 57.515 56.100 -0.014 0.000 0.996 126 R CB -0.983 29.251 30.300 -0.110 0.000 0.901 126 R HN 0.543 nan 8.270 nan 0.000 0.456 127 T N -1.775 112.771 114.554 -0.014 0.000 2.937 127 T HA 0.215 4.565 4.350 -0.001 0.000 0.260 127 T C 2.216 176.860 174.700 -0.094 0.000 1.051 127 T CA 0.533 62.648 62.100 0.025 0.000 1.141 127 T CB 0.000 68.951 68.868 0.138 0.000 0.879 127 T HN 0.283 nan 8.240 nan 0.000 0.459 128 A N 2.072 124.642 122.820 -0.416 0.000 1.902 128 A HA 0.328 4.647 4.320 -0.001 0.000 0.217 128 A C 2.802 180.172 177.584 -0.358 0.000 1.181 128 A CA 1.818 53.283 52.037 -0.953 0.000 0.623 128 A CB -1.414 16.927 19.000 -1.098 0.000 0.818 128 A HN 0.702 nan 8.150 nan 0.000 0.443 129 A N -0.165 122.558 122.820 -0.162 0.000 1.933 129 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 129 A C 2.131 179.711 177.584 -0.006 0.000 1.175 129 A CA 1.541 53.557 52.037 -0.036 0.000 0.628 129 A CB -0.573 18.484 19.000 0.096 0.000 0.814 129 A HN 0.511 nan 8.150 nan 0.000 0.444 130 I N -0.676 119.893 120.570 -0.001 0.000 2.202 130 I HA -0.208 3.962 4.170 -0.001 0.000 0.242 130 I C 2.591 178.762 176.117 0.090 0.000 1.091 130 I CA 1.742 63.063 61.300 0.035 0.000 1.368 130 I CB -0.646 37.371 38.000 0.028 0.000 1.058 130 I HN 0.262 nan 8.210 nan 0.000 0.410 131 T N 0.375 114.987 114.554 0.097 0.000 2.720 131 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 131 T C 1.824 176.643 174.700 0.199 0.000 1.037 131 T CA 1.623 63.833 62.100 0.182 0.000 1.144 131 T CB -0.669 68.358 68.868 0.265 0.000 0.864 131 T HN 0.580 nan 8.240 nan 0.000 0.444 132 G N 0.675 109.532 108.800 0.095 0.000 2.430 132 G HA2 0.107 4.067 3.960 -0.001 0.000 0.216 132 G HA3 0.107 4.067 3.960 -0.001 0.000 0.216 132 G C 1.812 176.761 174.900 0.081 0.000 1.146 132 G CA 0.714 45.864 45.100 0.083 0.000 0.793 132 G HN 0.564 nan 8.290 nan 0.000 0.537 133 A N 0.564 123.422 122.820 0.063 0.000 1.972 133 A HA 0.042 4.362 4.320 -0.001 0.000 0.219 133 A C 2.097 179.700 177.584 0.031 0.000 1.169 133 A CA 1.474 53.530 52.037 0.032 0.000 0.635 133 A CB -0.525 18.485 19.000 0.017 0.000 0.810 133 A HN 0.416 nan 8.150 nan 0.000 0.446 134 F N 0.624 120.569 119.950 -0.007 0.000 2.134 134 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 134 F C 2.161 177.949 175.800 -0.020 0.000 1.097 134 F CA 1.856 59.834 58.000 -0.038 0.000 1.264 134 F CB -0.321 38.672 39.000 -0.012 0.000 1.001 134 F HN 0.025 nan 8.300 nan 0.000 0.479 135 V N 0.516 120.419 119.914 -0.019 0.000 2.343 135 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 135 V C 2.742 178.807 176.094 -0.049 0.000 1.051 135 V CA 1.854 64.184 62.300 0.050 0.000 1.036 135 V CB -1.459 30.508 31.823 0.240 0.000 0.654 135 V HN 0.491 nan 8.190 nan 0.000 0.451 136 A N -0.687 122.104 122.820 -0.049 0.000 1.930 136 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 136 A C 2.355 179.869 177.584 -0.117 0.000 1.175 136 A CA 1.798 53.812 52.037 -0.038 0.000 0.627 136 A CB -0.476 18.523 19.000 -0.003 0.000 0.815 136 A HN 0.335 nan 8.150 nan 0.000 0.443 137 V N -0.335 119.439 119.914 -0.233 0.000 2.379 137 V HA -0.165 3.954 4.120 -0.001 0.000 0.245 137 V C 3.042 178.893 176.094 -0.405 0.000 1.044 137 V CA 1.705 63.833 62.300 -0.287 0.000 1.036 137 V CB -1.029 30.610 31.823 -0.308 0.000 0.664 137 V HN 0.596 nan 8.190 nan 0.000 0.453 138 A N 0.062 122.474 122.820 -0.680 0.000 1.883 138 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 138 A C 1.958 179.392 177.584 -0.249 0.000 1.186 138 A CA 2.255 53.852 52.037 -0.733 0.000 0.624 138 A CB -0.773 17.514 19.000 -1.187 0.000 0.822 138 A HN 0.524 nan 8.150 nan 0.000 0.444 139 D N -0.139 120.233 120.400 -0.046 0.000 2.149 139 D HA -0.053 4.586 4.640 -0.001 0.000 0.198 139 D C 2.148 178.457 176.300 0.014 0.000 0.990 139 D CA 1.552 55.598 54.000 0.077 0.000 0.839 139 D CB -0.293 40.559 40.800 0.088 0.000 0.948 139 D HN 0.440 nan 8.370 nan 0.000 0.460 140 A N 0.077 122.871 122.820 -0.043 0.000 1.930 140 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 140 A C 2.276 179.836 177.584 -0.040 0.000 1.175 140 A CA 0.684 52.704 52.037 -0.029 0.000 0.627 140 A CB -0.519 18.459 19.000 -0.036 0.000 0.815 140 A HN 0.208 nan 8.150 nan 0.000 0.443 141 I N -0.435 120.075 120.570 -0.099 0.000 2.353 141 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 141 I C 2.164 178.270 176.117 -0.019 0.000 1.119 141 I CA 1.034 62.274 61.300 -0.101 0.000 1.417 141 I CB -0.221 37.645 38.000 -0.223 0.000 1.078 141 I HN 0.286 nan 8.210 nan 0.000 0.421 142 I N 0.694 121.272 120.570 0.013 0.000 2.315 142 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 142 I C 2.549 178.737 176.117 0.119 0.000 1.117 142 I CA 1.097 62.471 61.300 0.124 0.000 1.404 142 I CB -0.239 37.872 38.000 0.184 0.000 1.071 142 I HN 0.151 nan 8.210 nan 0.000 0.419 143 K N 1.693 122.135 120.400 0.070 0.000 2.025 143 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 143 K C 1.989 178.616 176.600 0.045 0.000 1.049 143 K CA 1.523 57.840 56.287 0.050 0.000 0.933 143 K CB -0.423 32.099 32.500 0.037 0.000 0.714 143 K HN 0.171 nan 8.250 nan 0.000 0.438 144 L N 0.190 121.440 121.223 0.046 0.000 2.079 144 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 144 L C 2.710 179.633 176.870 0.088 0.000 1.081 144 L CA 1.895 56.763 54.840 0.046 0.000 0.752 144 L CB -0.610 41.466 42.059 0.028 0.000 0.896 144 L HN 0.500 nan 8.230 nan 0.000 0.433 145 H N 0.586 119.656 119.070 -0.000 0.000 2.299 145 H HA -0.225 4.331 4.556 -0.000 0.000 0.302 145 H C 2.347 177.686 175.328 0.018 0.000 1.078 145 H CA 1.793 57.847 56.048 0.010 0.000 1.323 145 H CB 0.244 30.018 29.762 0.020 0.000 1.381 145 H HN 0.189 nan 8.280 nan 0.000 0.498 146 K N 0.789 121.122 120.400 -0.112 0.000 2.211 146 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 146 K C 1.340 177.879 176.600 -0.102 0.000 1.047 146 K CA 1.725 57.913 56.287 -0.165 0.000 0.935 146 K CB 0.075 32.541 32.500 -0.055 0.000 0.728 146 K HN 0.517 nan 8.250 nan 0.000 0.452 147 E N -0.869 119.303 120.200 -0.046 0.000 2.489 147 E HA 0.049 4.399 4.350 -0.001 0.000 0.193 147 E C 0.706 177.292 176.600 -0.025 0.000 1.057 147 E CA 0.336 56.720 56.400 -0.028 0.000 0.866 147 E CB 0.407 30.102 29.700 -0.008 0.000 0.916 147 E HN 0.578 nan 8.360 nan 0.000 0.500 148 G N 1.635 110.414 108.800 -0.034 0.000 2.168 148 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.263 148 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.263 148 G C 0.934 175.849 174.900 0.025 0.000 0.977 148 G CA 0.323 45.419 45.100 -0.006 0.000 0.659 148 G HN 0.279 nan 8.290 nan 0.000 0.533 149 I N 0.491 121.079 120.570 0.030 0.000 2.439 149 I HA 0.142 4.312 4.170 -0.001 0.000 0.251 149 I C 1.688 177.830 176.117 0.041 0.000 1.139 149 I CA 1.576 62.893 61.300 0.028 0.000 1.438 149 I CB -0.812 37.200 38.000 0.020 0.000 1.085 149 I HN 0.604 nan 8.210 nan 0.000 0.427 150 I N -3.520 117.095 120.570 0.075 0.000 2.828 150 I HA 0.380 4.550 4.170 -0.001 0.000 0.302 150 I C 0.988 177.189 176.117 0.141 0.000 1.101 150 I CA -0.756 60.587 61.300 0.072 0.000 1.031 150 I CB 2.015 40.035 38.000 0.033 0.000 1.231 150 I HN -0.253 nan 8.210 nan 0.000 0.427 151 E N 2.831 123.076 120.200 0.075 0.000 2.006 151 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 151 E C 0.171 176.741 176.600 -0.051 0.000 0.993 151 E CA 1.533 57.980 56.400 0.078 0.000 0.808 151 E CB -0.073 29.643 29.700 0.027 0.000 0.764 151 E HN 0.766 nan 8.360 nan 0.000 0.449 152 E N 0.031 120.123 120.200 -0.180 0.000 2.664 152 E HA 0.321 4.671 4.350 -0.001 0.000 0.245 152 E C -0.153 176.186 176.600 -0.436 0.000 1.016 152 E CA -0.369 55.812 56.400 -0.365 0.000 0.963 152 E CB 0.809 30.413 29.700 -0.160 0.000 1.360 152 E HN 0.017 nan 8.360 nan 0.000 0.472 153 T N -0.872 113.491 114.554 -0.318 0.000 3.250 153 T HA 0.252 4.602 4.350 -0.001 0.000 0.391 153 T C -2.379 172.191 174.700 -0.216 0.000 1.502 153 T CA -1.923 60.039 62.100 -0.231 0.000 1.320 153 T CB 0.677 69.475 68.868 -0.117 0.000 1.102 153 T HN 0.150 nan 8.240 nan 0.000 0.610 154 P HA 0.193 nan 4.420 nan 0.000 0.271 154 P C -0.318 176.838 177.300 -0.239 0.000 1.601 154 P CA -0.188 62.812 63.100 -0.167 0.000 0.856 154 P CB -0.515 31.113 31.700 -0.119 0.000 1.820 155 I N 0.819 121.148 120.570 -0.401 0.000 2.304 155 I HA 0.158 4.328 4.170 -0.001 0.000 0.291 155 I C 1.604 177.584 176.117 -0.228 0.000 1.018 155 I CA -0.630 60.343 61.300 -0.545 0.000 1.260 155 I CB 1.311 38.478 38.000 -1.388 0.000 1.390 155 I HN -0.114 nan 8.210 nan 0.000 0.475 156 K N 2.778 123.115 120.400 -0.105 0.000 2.062 156 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 156 K C 0.194 176.860 176.600 0.109 0.000 1.051 156 K CA 1.028 57.326 56.287 0.018 0.000 0.941 156 K CB 0.058 32.557 32.500 -0.002 0.000 0.719 156 K HN 0.615 nan 8.250 nan 0.000 0.440 157 D N -2.464 117.983 120.400 0.079 0.000 2.755 157 D HA 0.151 4.791 4.640 -0.001 0.000 0.277 157 D C -1.343 174.922 176.300 -0.058 0.000 1.261 157 D CA -0.715 53.381 54.000 0.159 0.000 0.759 157 D CB 0.344 41.210 40.800 0.110 0.000 1.279 157 D HN -0.254 nan 8.370 nan 0.000 0.420 158 F N 0.098 119.968 119.950 -0.134 0.000 2.444 158 F HA 0.489 5.016 4.527 -0.000 0.000 0.331 158 F C 0.683 176.042 175.800 -0.735 0.000 1.167 158 F CA 0.169 57.747 58.000 -0.702 0.000 1.262 158 F CB 0.828 39.639 39.000 -0.314 0.000 1.196 158 F HN -0.017 nan 8.300 nan 0.000 0.583 159 V N 1.423 120.786 119.914 -0.918 0.000 2.668 159 V HA 0.802 4.921 4.120 -0.001 0.000 0.304 159 V C -0.567 175.418 176.094 -0.182 0.000 1.071 159 V CA -0.754 61.319 62.300 -0.380 0.000 0.894 159 V CB 1.375 33.047 31.823 -0.252 0.000 1.008 159 V HN 0.998 nan 8.190 nan 0.000 0.425 160 A N 3.482 126.274 122.820 -0.046 0.000 2.569 160 A HA 1.091 5.411 4.320 -0.001 0.000 0.290 160 A C -0.784 176.836 177.584 0.061 0.000 1.136 160 A CA -0.206 51.861 52.037 0.050 0.000 0.710 160 A CB 2.150 21.197 19.000 0.079 0.000 1.303 160 A HN 1.816 nan 8.150 nan 0.000 0.413 161 A N -0.700 122.189 122.820 0.116 0.000 2.539 161 A HA 0.853 5.172 4.320 -0.001 0.000 0.296 161 A C -1.320 176.362 177.584 0.164 0.000 1.073 161 A CA -0.396 51.704 52.037 0.105 0.000 0.700 161 A CB 1.539 20.588 19.000 0.082 0.000 1.296 161 A HN 2.204 nan 8.150 nan 0.000 0.405 162 V N 0.748 120.729 119.914 0.111 0.000 3.178 162 V HA 0.786 4.906 4.120 -0.001 0.000 0.302 162 V C -0.294 175.843 176.094 0.071 0.000 1.262 162 V CA 0.203 62.575 62.300 0.119 0.000 1.030 162 V CB 2.627 34.476 31.823 0.043 0.000 1.074 162 V HN 1.788 nan 8.190 nan 0.000 0.438 163 S N 3.392 119.134 115.700 0.071 0.000 2.638 163 S HA 0.910 5.380 4.470 -0.001 0.000 0.298 163 S C -0.848 173.750 174.600 -0.004 0.000 1.111 163 S CA -0.446 57.772 58.200 0.030 0.000 1.027 163 S CB 1.788 65.013 63.200 0.043 0.000 1.064 163 S HN 1.609 nan 8.310 nan 0.000 0.525 164 V N 0.437 120.331 119.914 -0.034 0.000 3.087 164 V HA 0.890 5.010 4.120 -0.001 0.000 0.306 164 V C -0.154 175.891 176.094 -0.082 0.000 1.187 164 V CA 0.394 62.661 62.300 -0.054 0.000 0.999 164 V CB 1.798 33.586 31.823 -0.059 0.000 1.049 164 V HN 1.493 nan 8.190 nan 0.000 0.431 165 G N 3.870 112.618 108.800 -0.087 0.000 2.687 165 G HA2 0.678 4.638 3.960 -0.001 0.000 0.291 165 G HA3 0.678 4.638 3.960 -0.001 0.000 0.291 165 G C -1.868 172.965 174.900 -0.111 0.000 1.420 165 G CA -0.693 44.340 45.100 -0.112 0.000 0.796 165 G HN 0.803 nan 8.290 nan 0.000 0.485 166 I N 0.853 121.346 120.570 -0.128 0.000 2.382 166 I HA 0.439 4.608 4.170 -0.001 0.000 0.286 166 I C -0.710 175.325 176.117 -0.137 0.000 1.002 166 I CA -0.883 60.346 61.300 -0.118 0.000 1.135 166 I CB 1.895 39.827 38.000 -0.115 0.000 1.288 166 I HN 0.060 nan 8.210 nan 0.000 0.448 167 V N 5.051 124.895 119.914 -0.116 0.000 2.483 167 V HA 0.294 4.414 4.120 -0.001 0.000 0.297 167 V C 0.246 176.277 176.094 -0.104 0.000 1.027 167 V CA -0.854 61.373 62.300 -0.122 0.000 0.855 167 V CB 1.341 33.104 31.823 -0.099 0.000 0.995 167 V HN 0.915 nan 8.190 nan 0.000 0.424 168 N N 4.128 122.757 118.700 -0.118 0.000 2.714 168 N HA -0.215 4.524 4.740 -0.001 0.000 0.252 168 N C 0.057 175.528 175.510 -0.065 0.000 1.014 168 N CA 0.664 53.664 53.050 -0.084 0.000 0.735 168 N CB -0.660 37.792 38.487 -0.058 0.000 0.924 168 N HN 0.956 nan 8.380 nan 0.000 0.540 169 D N -2.133 118.220 120.400 -0.078 0.000 3.059 169 D HA -0.198 4.442 4.640 -0.001 0.000 0.220 169 D C -0.338 175.937 176.300 -0.043 0.000 1.169 169 D CA 1.103 55.073 54.000 -0.050 0.000 0.902 169 D CB -0.231 40.554 40.800 -0.024 0.000 1.116 169 D HN 0.489 nan 8.370 nan 0.000 0.417 170 R N 0.412 120.880 120.500 -0.053 0.000 2.460 170 R HA 0.572 4.912 4.340 -0.001 0.000 0.303 170 R C 0.423 176.690 176.300 -0.055 0.000 0.968 170 R CA -0.666 55.407 56.100 -0.046 0.000 0.889 170 R CB 1.386 31.660 30.300 -0.044 0.000 1.123 170 R HN 0.092 nan 8.270 nan 0.000 0.455 171 I N 4.845 125.386 120.570 -0.048 0.000 2.301 171 I HA 0.210 4.380 4.170 -0.001 0.000 0.292 171 I C 0.039 176.125 176.117 -0.052 0.000 1.046 171 I CA -0.191 61.076 61.300 -0.055 0.000 1.282 171 I CB 0.521 38.492 38.000 -0.049 0.000 1.409 171 I HN 0.231 nan 8.210 nan 0.000 0.484 172 L N 6.738 127.926 121.223 -0.058 0.000 2.334 172 L HA 0.531 4.870 4.340 -0.001 0.000 0.273 172 L C -0.503 176.337 176.870 -0.050 0.000 1.013 172 L CA -0.969 53.841 54.840 -0.051 0.000 0.816 172 L CB 1.976 44.005 42.059 -0.050 0.000 1.278 172 L HN 0.407 nan 8.230 nan 0.000 0.431 173 L N 2.033 123.229 121.223 -0.045 0.000 2.322 173 L HA 0.423 4.763 4.340 -0.001 0.000 0.279 173 L C -0.329 176.518 176.870 -0.039 0.000 1.036 173 L CA 0.196 55.010 54.840 -0.044 0.000 0.807 173 L CB 1.076 43.105 42.059 -0.050 0.000 1.226 173 L HN 0.656 nan 8.230 nan 0.000 0.433 174 D N 3.116 123.500 120.400 -0.027 0.000 3.508 174 D HA -0.213 4.427 4.640 -0.001 0.000 0.232 174 D C -1.123 175.186 176.300 0.015 0.000 1.131 174 D CA 0.892 54.890 54.000 -0.003 0.000 1.040 174 D CB -0.547 40.218 40.800 -0.059 0.000 0.879 174 D HN 0.538 nan 8.370 nan 0.000 0.407 175 L N 1.987 123.224 121.223 0.023 0.000 2.349 175 L HA 0.302 4.641 4.340 -0.001 0.000 0.275 175 L C 1.465 178.367 176.870 0.054 0.000 1.115 175 L CA -0.893 53.956 54.840 0.016 0.000 0.820 175 L CB 0.524 42.575 42.059 -0.013 0.000 1.135 175 L HN 0.405 nan 8.230 nan 0.000 0.445 176 N N 1.428 120.159 118.700 0.052 0.000 2.366 176 N HA 0.026 4.766 4.740 -0.001 0.000 0.277 176 N C 0.550 176.127 175.510 0.111 0.000 1.275 176 N CA -0.406 52.703 53.050 0.100 0.000 0.964 176 N CB 0.224 38.765 38.487 0.091 0.000 1.167 176 N HN 0.516 nan 8.380 nan 0.000 0.568 177 F N -0.569 119.393 119.950 0.021 0.000 2.234 177 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 177 F C 1.774 177.578 175.800 0.007 0.000 1.087 177 F CA 1.372 59.381 58.000 0.015 0.000 1.340 177 F CB -0.049 38.961 39.000 0.017 0.000 1.031 177 F HN 0.586 nan 8.300 nan 0.000 0.500 178 E N -0.041 120.081 120.200 -0.130 0.000 2.112 178 E HA -0.162 4.188 4.350 -0.001 0.000 0.190 178 E C 2.020 178.494 176.600 -0.210 0.000 0.979 178 E CA 1.199 57.465 56.400 -0.222 0.000 0.814 178 E CB -0.123 29.550 29.700 -0.045 0.000 0.762 178 E HN 0.577 nan 8.360 nan 0.000 0.460 179 E N 0.770 120.894 120.200 -0.126 0.000 2.150 179 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 179 E C 1.552 178.066 176.600 -0.143 0.000 0.985 179 E CA 1.087 57.422 56.400 -0.109 0.000 0.814 179 E CB -0.000 29.661 29.700 -0.065 0.000 0.752 179 E HN 0.139 nan 8.360 nan 0.000 0.466 180 D N 0.158 120.457 120.400 -0.169 0.000 2.149 180 D HA -0.098 4.542 4.640 -0.001 0.000 0.201 180 D C 1.997 178.167 176.300 -0.217 0.000 0.972 180 D CA 1.406 55.308 54.000 -0.163 0.000 0.835 180 D CB 0.130 40.861 40.800 -0.113 0.000 0.966 180 D HN 0.089 nan 8.370 nan 0.000 0.476 181 S N -0.426 115.059 115.700 -0.359 0.000 2.428 181 S HA 0.020 4.490 4.470 -0.001 0.000 0.230 181 S C 1.908 176.389 174.600 -0.198 0.000 1.014 181 S CA 0.660 58.666 58.200 -0.324 0.000 0.957 181 S CB -0.085 62.800 63.200 -0.524 0.000 0.784 181 S HN 0.267 nan 8.310 nan 0.000 0.499 182 A N 0.888 123.595 122.820 -0.188 0.000 2.307 182 A HA 0.739 5.058 4.320 -0.001 0.000 0.218 182 A C 0.946 178.444 177.584 -0.144 0.000 1.228 182 A CA 0.110 52.064 52.037 -0.137 0.000 0.857 182 A CB -0.605 18.323 19.000 -0.121 0.000 0.897 182 A HN 0.673 nan 8.150 nan 0.000 0.495 183 A N -0.476 122.255 122.820 -0.149 0.000 2.327 183 A HA 0.508 4.827 4.320 -0.001 0.000 0.283 183 A C 0.762 178.228 177.584 -0.197 0.000 1.127 183 A CA -0.385 51.553 52.037 -0.164 0.000 0.810 183 A CB 0.402 19.319 19.000 -0.138 0.000 1.066 183 A HN 0.492 nan 8.150 nan 0.000 0.492 184 Q N 0.544 120.165 119.800 -0.298 0.000 2.123 184 Q HA 0.126 4.466 4.340 -0.001 0.000 0.196 184 Q C -0.318 175.595 176.000 -0.145 0.000 0.958 184 Q CA 1.017 56.549 55.803 -0.452 0.000 0.841 184 Q CB 0.086 28.352 28.738 -0.785 0.000 0.915 184 Q HN 0.531 nan 8.270 nan 0.000 0.455 185 V N 1.833 121.663 119.914 -0.138 0.000 2.760 185 V HA 0.332 4.452 4.120 -0.001 0.000 0.309 185 V C -1.386 174.603 176.094 -0.174 0.000 1.077 185 V CA -0.945 61.278 62.300 -0.128 0.000 0.910 185 V CB 2.084 33.786 31.823 -0.201 0.000 1.008 185 V HN 0.282 nan 8.190 nan 0.000 0.424 186 D N 3.647 123.939 120.400 -0.180 0.000 2.602 186 D HA 0.737 5.377 4.640 -0.001 0.000 0.236 186 D C -0.720 175.475 176.300 -0.176 0.000 1.209 186 D CA -0.734 53.170 54.000 -0.159 0.000 0.831 186 D CB 2.233 42.965 40.800 -0.114 0.000 1.478 186 D HN 0.679 nan 8.370 nan 0.000 0.438 187 M N -0.701 118.817 119.600 -0.137 0.000 2.721 187 M HA 0.572 5.051 4.480 -0.001 0.000 0.271 187 M C -2.075 174.194 176.300 -0.051 0.000 1.259 187 M CA -0.767 54.465 55.300 -0.113 0.000 0.835 187 M CB 2.626 35.146 32.600 -0.134 0.000 1.689 187 M HN 0.254 nan 8.290 nan 0.000 0.470 188 N N 0.312 119.005 118.700 -0.012 0.000 2.296 188 N HA 0.699 5.439 4.740 -0.001 0.000 0.294 188 N C -1.793 173.734 175.510 0.029 0.000 1.033 188 N CA -0.740 52.321 53.050 0.018 0.000 0.839 188 N CB 3.111 41.619 38.487 0.034 0.000 1.395 188 N HN 0.412 nan 8.380 nan 0.000 0.479 189 V N 2.162 122.090 119.914 0.023 0.000 2.604 189 V HA 0.479 4.599 4.120 -0.001 0.000 0.305 189 V C -0.469 175.638 176.094 0.022 0.000 1.043 189 V CA -0.715 61.597 62.300 0.019 0.000 0.888 189 V CB 2.004 33.831 31.823 0.007 0.000 0.995 189 V HN 0.316 nan 8.190 nan 0.000 0.429 190 V N 3.615 123.538 119.914 0.014 0.000 2.376 190 V HA 0.812 4.932 4.120 -0.001 0.000 0.287 190 V C 0.532 176.625 176.094 -0.001 0.000 1.015 190 V CA -0.064 62.241 62.300 0.009 0.000 0.834 190 V CB 1.397 33.221 31.823 0.001 0.000 1.001 190 V HN 1.011 nan 8.190 nan 0.000 0.428 191 G N 2.744 111.542 108.800 -0.004 0.000 2.600 191 G HA2 0.776 4.736 3.960 -0.001 0.000 0.303 191 G HA3 0.776 4.736 3.960 -0.001 0.000 0.303 191 G C -0.280 174.604 174.900 -0.026 0.000 1.253 191 G CA -0.256 44.837 45.100 -0.012 0.000 0.974 191 G HN 0.688 nan 8.290 nan 0.000 0.483 192 T N -2.886 111.654 114.554 -0.023 0.000 2.948 192 T HA 0.549 4.899 4.350 -0.001 0.000 0.285 192 T C 1.613 176.311 174.700 -0.004 0.000 1.019 192 T CA 0.388 62.474 62.100 -0.025 0.000 1.013 192 T CB 1.487 70.347 68.868 -0.012 0.000 1.117 192 T HN 0.844 nan 8.240 nan 0.000 0.533 193 G N 0.683 109.503 108.800 0.035 0.000 2.442 193 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.219 193 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.219 193 G C 1.494 176.401 174.900 0.011 0.000 1.141 193 G CA 0.957 46.080 45.100 0.038 0.000 0.763 193 G HN 1.116 nan 8.290 nan 0.000 0.554 194 S N -0.018 115.700 115.700 0.030 0.000 2.786 194 S HA 0.375 4.845 4.470 -0.001 0.000 0.223 194 S C 1.736 176.338 174.600 0.002 0.000 0.956 194 S CA 0.820 59.030 58.200 0.017 0.000 0.961 194 S CB -0.447 62.770 63.200 0.029 0.000 0.784 194 S HN 1.571 nan 8.310 nan 0.000 0.519 195 G N 1.336 110.132 108.800 -0.006 0.000 2.162 195 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 195 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 195 G C 0.294 175.191 174.900 -0.006 0.000 0.976 195 G CA 0.193 45.287 45.100 -0.010 0.000 0.655 195 G HN 0.615 nan 8.290 nan 0.000 0.533 196 R N -0.794 119.704 120.500 -0.003 0.000 2.517 196 R HA 0.802 5.142 4.340 -0.001 0.000 0.250 196 R C 0.232 176.529 176.300 -0.005 0.000 1.213 196 R CA -0.437 55.661 56.100 -0.002 0.000 1.146 196 R CB 0.491 30.792 30.300 0.001 0.000 1.279 196 R HN 0.251 nan 8.270 nan 0.000 0.597 197 L N -0.807 120.414 121.223 -0.003 0.000 2.354 197 L HA 0.298 4.638 4.340 -0.001 0.000 0.269 197 L C 0.809 177.676 176.870 -0.006 0.000 1.005 197 L CA -0.256 54.582 54.840 -0.004 0.000 0.819 197 L CB 2.116 44.175 42.059 -0.000 0.000 1.311 197 L HN 0.621 nan 8.230 nan 0.000 0.423 198 S N 0.155 115.850 115.700 -0.009 0.000 2.613 198 S HA 0.243 4.713 4.470 -0.001 0.000 0.235 198 S C -0.079 174.514 174.600 -0.013 0.000 1.073 198 S CA 0.088 58.280 58.200 -0.013 0.000 0.899 198 S CB 0.480 63.668 63.200 -0.020 0.000 0.818 198 S HN 0.721 nan 8.310 nan 0.000 0.484 199 E N -0.131 120.065 120.200 -0.007 0.000 2.400 199 E HA 0.463 4.813 4.350 -0.001 0.000 0.285 199 E C -2.103 174.504 176.600 0.011 0.000 1.005 199 E CA -0.489 55.907 56.400 -0.006 0.000 0.816 199 E CB 2.137 31.828 29.700 -0.014 0.000 1.220 199 E HN 0.069 nan 8.360 nan 0.000 0.426 200 V N 4.113 124.040 119.914 0.023 0.000 2.655 200 V HA 0.475 4.595 4.120 -0.001 0.000 0.301 200 V C -2.088 174.070 176.094 0.107 0.000 1.082 200 V CA -0.295 62.035 62.300 0.050 0.000 0.899 200 V CB 1.665 33.508 31.823 0.033 0.000 1.014 200 V HN 0.847 nan 8.190 nan 0.000 0.429 201 H N 4.370 123.434 119.070 -0.009 0.000 2.646 201 H HA 0.663 5.219 4.556 -0.001 0.000 0.328 201 H C -0.882 174.435 175.328 -0.018 0.000 0.998 201 H CA -0.375 55.671 56.048 -0.002 0.000 1.225 201 H CB 1.606 31.366 29.762 -0.004 0.000 1.457 201 H HN 0.757 nan 8.280 nan 0.000 0.505 202 T N 6.560 121.165 114.554 0.084 0.000 2.792 202 T HA 0.375 4.724 4.350 -0.001 0.000 0.280 202 T C -0.178 174.480 174.700 -0.071 0.000 0.990 202 T CA -0.699 61.341 62.100 -0.100 0.000 0.960 202 T CB 1.125 69.897 68.868 -0.160 0.000 0.939 202 T HN 0.504 nan 8.240 nan 0.000 0.439 203 M N 2.255 121.763 119.600 -0.153 0.000 2.263 203 M HA 0.490 4.970 4.480 -0.001 0.000 0.295 203 M C 0.477 176.827 176.300 0.082 0.000 1.028 203 M CA -0.865 54.420 55.300 -0.026 0.000 0.921 203 M CB 2.179 34.680 32.600 -0.165 0.000 1.601 203 M HN 0.733 nan 8.290 nan 0.000 0.440 204 G N 1.730 110.713 108.800 0.304 0.000 2.403 204 G HA2 0.373 4.333 3.960 -0.001 0.000 0.259 204 G HA3 0.373 4.333 3.960 -0.001 0.000 0.259 204 G C -0.208 174.796 174.900 0.174 0.000 1.244 204 G CA -0.373 44.920 45.100 0.321 0.000 0.849 204 G HN 0.665 nan 8.290 nan 0.000 0.532 205 E N 1.884 122.186 120.200 0.170 0.000 2.360 205 E HA 0.154 4.504 4.350 -0.001 0.000 0.253 205 E C 0.386 177.130 176.600 0.240 0.000 1.189 205 E CA -0.350 56.133 56.400 0.139 0.000 1.252 205 E CB 0.290 30.035 29.700 0.074 0.000 1.408 205 E HN 0.838 nan 8.360 nan 0.000 0.464 206 E N -0.255 120.045 120.200 0.167 0.000 3.927 206 E HA -0.226 4.124 4.350 -0.001 0.000 0.330 206 E C -0.827 175.769 176.600 -0.006 0.000 0.751 206 E CA 0.760 57.206 56.400 0.077 0.000 1.254 206 E CB -0.815 28.912 29.700 0.045 0.000 1.643 206 E HN 0.348 nan 8.360 nan 0.000 0.430 207 Y N -0.259 120.066 120.300 0.042 0.000 2.536 207 Y HA 0.495 5.044 4.550 -0.001 0.000 0.347 207 Y C 0.499 176.446 175.900 0.079 0.000 1.000 207 Y CA -0.247 57.883 58.100 0.051 0.000 1.051 207 Y CB 1.875 40.373 38.460 0.064 0.000 1.259 207 Y HN -0.006 nan 8.280 nan 0.000 0.468 208 S N 1.758 117.566 115.700 0.179 0.000 2.664 208 S HA 0.901 5.371 4.470 -0.001 0.000 0.304 208 S C -1.072 173.589 174.600 0.101 0.000 1.099 208 S CA -0.654 57.553 58.200 0.013 0.000 1.003 208 S CB 1.572 64.696 63.200 -0.125 0.000 1.092 208 S HN 0.492 nan 8.310 nan 0.000 0.525 209 F N -1.418 118.560 119.950 0.047 0.000 2.675 209 F HA 0.849 5.376 4.527 -0.001 0.000 0.324 209 F C -0.075 175.739 175.800 0.024 0.000 1.106 209 F CA -0.994 57.028 58.000 0.035 0.000 0.970 209 F CB 0.788 39.802 39.000 0.024 0.000 1.385 209 F HN 0.741 nan 8.300 nan 0.000 0.489 210 T N -2.493 112.187 114.554 0.210 0.000 2.943 210 T HA 0.273 4.623 4.350 -0.001 0.000 0.284 210 T C 0.783 175.592 174.700 0.182 0.000 1.015 210 T CA -0.531 61.633 62.100 0.106 0.000 1.042 210 T CB 1.833 70.748 68.868 0.077 0.000 1.055 210 T HN 1.036 nan 8.240 nan 0.000 0.500 211 K N 0.555 121.016 120.400 0.102 0.000 2.103 211 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 211 K C 1.325 177.985 176.600 0.101 0.000 1.048 211 K CA 1.937 58.290 56.287 0.110 0.000 0.930 211 K CB -0.305 32.230 32.500 0.058 0.000 0.716 211 K HN 0.637 nan 8.250 nan 0.000 0.444 212 D N 0.680 121.126 120.400 0.076 0.000 2.144 212 D HA -0.122 4.518 4.640 -0.001 0.000 0.200 212 D C 1.710 178.045 176.300 0.058 0.000 0.978 212 D CA 1.103 55.136 54.000 0.055 0.000 0.833 212 D CB 0.068 40.892 40.800 0.039 0.000 0.961 212 D HN 0.437 nan 8.370 nan 0.000 0.470 213 E N 0.722 120.974 120.200 0.087 0.000 2.077 213 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 213 E C 2.285 178.905 176.600 0.032 0.000 0.989 213 E CA 0.214 56.654 56.400 0.067 0.000 0.800 213 E CB -0.057 29.711 29.700 0.113 0.000 0.746 213 E HN 0.200 nan 8.360 nan 0.000 0.452 214 L N 1.011 122.285 121.223 0.086 0.000 2.042 214 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 214 L C 2.060 178.934 176.870 0.007 0.000 1.076 214 L CA 1.002 55.856 54.840 0.023 0.000 0.749 214 L CB -0.080 42.066 42.059 0.144 0.000 0.893 214 L HN 0.176 nan 8.230 nan 0.000 0.432 215 I N 0.101 120.688 120.570 0.029 0.000 2.315 215 I HA -0.277 3.893 4.170 -0.001 0.000 0.248 215 I C 2.482 178.598 176.117 -0.001 0.000 1.117 215 I CA 1.386 62.695 61.300 0.015 0.000 1.404 215 I CB -1.178 36.835 38.000 0.021 0.000 1.071 215 I HN 0.315 nan 8.210 nan 0.000 0.419 216 K N 0.223 120.621 120.400 -0.003 0.000 2.057 216 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 216 K C 2.206 178.789 176.600 -0.028 0.000 1.049 216 K CA 1.406 57.685 56.287 -0.013 0.000 0.931 216 K CB -0.104 32.389 32.500 -0.012 0.000 0.714 216 K HN 0.268 nan 8.250 nan 0.000 0.440 217 M N 0.250 119.824 119.600 -0.043 0.000 2.099 217 M HA -0.156 4.324 4.480 -0.001 0.000 0.262 217 M C 2.227 178.498 176.300 -0.047 0.000 1.067 217 M CA 1.114 56.377 55.300 -0.062 0.000 1.124 217 M CB -0.343 32.193 32.600 -0.107 0.000 1.353 217 M HN 0.102 nan 8.290 nan 0.000 0.410 218 L N 0.865 122.066 121.223 -0.037 0.000 2.187 218 L HA -0.212 4.128 4.340 -0.001 0.000 0.213 218 L C 1.595 178.453 176.870 -0.020 0.000 1.100 218 L CA 1.953 56.779 54.840 -0.024 0.000 0.765 218 L CB -0.743 41.309 42.059 -0.010 0.000 0.904 218 L HN 0.196 nan 8.230 nan 0.000 0.437 219 D N -1.000 119.388 120.400 -0.020 0.000 2.123 219 D HA -0.143 4.497 4.640 -0.001 0.000 0.200 219 D C 2.109 178.395 176.300 -0.024 0.000 0.976 219 D CA 1.184 55.173 54.000 -0.018 0.000 0.831 219 D CB -0.139 40.651 40.800 -0.015 0.000 0.974 219 D HN 0.296 nan 8.370 nan 0.000 0.469 220 L N 0.923 122.129 121.223 -0.029 0.000 2.056 220 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 220 L C 2.078 178.927 176.870 -0.034 0.000 1.078 220 L CA 1.571 56.392 54.840 -0.033 0.000 0.749 220 L CB -0.804 41.232 42.059 -0.038 0.000 0.901 220 L HN -0.040 nan 8.230 nan 0.000 0.433 221 A N -1.177 121.624 122.820 -0.032 0.000 1.877 221 A HA -0.272 4.048 4.320 -0.001 0.000 0.216 221 A C 2.211 179.781 177.584 -0.023 0.000 1.186 221 A CA 1.835 53.855 52.037 -0.027 0.000 0.620 221 A CB -0.650 18.336 19.000 -0.023 0.000 0.822 221 A HN 0.627 nan 8.150 nan 0.000 0.443 222 Q N -0.606 119.181 119.800 -0.021 0.000 2.234 222 Q HA -0.172 4.168 4.340 -0.001 0.000 0.206 222 Q C 1.938 177.922 176.000 -0.027 0.000 0.980 222 Q CA 1.546 57.337 55.803 -0.020 0.000 0.869 222 Q CB -0.133 28.595 28.738 -0.017 0.000 0.912 222 Q HN 0.656 nan 8.270 nan 0.000 0.436 223 K N -0.664 119.718 120.400 -0.030 0.000 2.167 223 K HA -0.049 4.271 4.320 -0.001 0.000 0.203 223 K C 2.033 178.606 176.600 -0.044 0.000 1.052 223 K CA 0.944 57.209 56.287 -0.036 0.000 0.956 223 K CB -0.050 32.429 32.500 -0.036 0.000 0.735 223 K HN 0.225 nan 8.250 nan 0.000 0.451 224 G N 1.533 110.305 108.800 -0.045 0.000 2.408 224 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 224 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 224 G C 1.399 176.268 174.900 -0.051 0.000 1.150 224 G CA 0.339 45.403 45.100 -0.060 0.000 0.776 224 G HN 0.050 nan 8.290 nan 0.000 0.542 225 I N 1.579 122.131 120.570 -0.030 0.000 2.315 225 I HA -0.096 4.074 4.170 -0.001 0.000 0.248 225 I C 2.278 178.376 176.117 -0.031 0.000 1.117 225 I CA 0.765 62.056 61.300 -0.016 0.000 1.404 225 I CB -0.984 37.010 38.000 -0.010 0.000 1.071 225 I HN 0.088 nan 8.210 nan 0.000 0.419 226 N N 1.170 119.846 118.700 -0.041 0.000 2.084 226 N HA -0.173 4.567 4.740 -0.001 0.000 0.190 226 N C 1.752 177.225 175.510 -0.061 0.000 1.030 226 N CA 1.223 54.240 53.050 -0.054 0.000 0.849 226 N CB -0.120 38.337 38.487 -0.050 0.000 1.012 226 N HN 0.479 nan 8.380 nan 0.000 0.423 227 E N 0.520 120.685 120.200 -0.058 0.000 2.077 227 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 227 E C 2.054 178.622 176.600 -0.054 0.000 0.989 227 E CA 0.626 56.989 56.400 -0.062 0.000 0.800 227 E CB -0.161 29.495 29.700 -0.072 0.000 0.746 227 E HN 0.306 nan 8.360 nan 0.000 0.452 228 L N 0.756 121.951 121.223 -0.046 0.000 2.141 228 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 228 L C 2.376 179.260 176.870 0.023 0.000 1.094 228 L CA 0.803 55.642 54.840 -0.003 0.000 0.763 228 L CB -0.195 41.882 42.059 0.030 0.000 0.908 228 L HN 0.157 nan 8.230 nan 0.000 0.437 229 I N -0.867 119.689 120.570 -0.024 0.000 2.761 229 I HA -0.141 4.029 4.170 -0.001 0.000 0.261 229 I C 2.251 178.268 176.117 -0.167 0.000 1.198 229 I CA 0.462 61.717 61.300 -0.075 0.000 1.482 229 I CB -0.160 37.771 38.000 -0.115 0.000 1.100 229 I HN 0.230 nan 8.210 nan 0.000 0.445 230 E N 0.958 121.088 120.200 -0.117 0.000 2.150 230 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 230 E C 2.328 178.889 176.600 -0.065 0.000 0.985 230 E CA 0.923 57.252 56.400 -0.119 0.000 0.814 230 E CB -0.096 29.554 29.700 -0.084 0.000 0.752 230 E HN 0.488 nan 8.360 nan 0.000 0.466 231 L N 0.517 121.733 121.223 -0.012 0.000 1.988 231 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 231 L C 2.627 179.563 176.870 0.110 0.000 1.071 231 L CA 1.190 56.056 54.840 0.042 0.000 0.744 231 L CB -0.508 41.588 42.059 0.061 0.000 0.893 231 L HN 0.103 nan 8.230 nan 0.000 0.433 232 Q N 0.145 120.053 119.800 0.180 0.000 2.173 232 Q HA -0.286 4.054 4.340 -0.001 0.000 0.208 232 Q C 2.188 178.474 176.000 0.478 0.000 0.989 232 Q CA 1.751 57.801 55.803 0.413 0.000 0.872 232 Q CB -0.130 28.957 28.738 0.581 0.000 0.909 232 Q HN 0.401 nan 8.270 nan 0.000 0.420 233 K N 0.612 121.028 120.400 0.028 0.000 2.209 233 K HA -0.121 4.199 4.320 -0.001 0.000 0.204 233 K C 1.687 178.357 176.600 0.116 0.000 1.048 233 K CA 0.887 57.123 56.287 -0.087 0.000 0.940 233 K CB 0.063 32.307 32.500 -0.427 0.000 0.729 233 K HN 0.091 nan 8.250 nan 0.000 0.451 234 K N 0.506 120.953 120.400 0.079 0.000 2.515 234 K HA -0.041 4.279 4.320 -0.001 0.000 0.196 234 K C 1.282 177.907 176.600 0.043 0.000 1.038 234 K CA 0.599 56.915 56.287 0.048 0.000 0.967 234 K CB 0.131 32.647 32.500 0.026 0.000 0.780 234 K HN 0.152 nan 8.250 nan 0.000 0.483 235 L N -0.347 120.921 121.223 0.075 0.000 2.607 235 L HA 0.142 4.482 4.340 -0.001 0.000 0.228 235 L C -0.130 176.448 176.870 -0.488 0.000 1.123 235 L CA -0.074 54.654 54.840 -0.186 0.000 0.890 235 L CB 0.149 42.064 42.059 -0.239 0.000 1.103 235 L HN 0.025 nan 8.230 nan 0.000 0.468 236 Y N -1.710 118.702 120.300 0.187 0.000 2.605 236 Y HA 0.568 5.118 4.550 -0.001 0.000 0.343 236 Y C -0.305 175.615 175.900 0.033 0.000 1.036 236 Y CA -1.063 57.123 58.100 0.144 0.000 1.065 236 Y CB 2.094 40.677 38.460 0.205 0.000 1.288 236 Y HN -0.504 nan 8.280 nan 0.000 0.481 237 V N 3.587 123.580 119.914 0.131 0.000 2.447 237 V HA 0.454 4.573 4.120 -0.001 0.000 0.292 237 V C -0.873 175.193 176.094 -0.046 0.000 1.021 237 V CA -0.570 61.747 62.300 0.029 0.000 0.850 237 V CB 1.104 32.946 31.823 0.032 0.000 1.005 237 V HN 0.498 nan 8.190 nan 0.000 0.426 238 I N 4.185 124.659 120.570 -0.159 0.000 2.603 238 I HA 0.681 4.851 4.170 -0.001 0.000 0.300 238 I C -0.319 175.708 176.117 -0.150 0.000 1.017 238 I CA -0.271 60.846 61.300 -0.306 0.000 1.098 238 I CB 2.000 39.587 38.000 -0.688 0.000 1.279 238 I HN 0.656 nan 8.210 nan 0.000 0.437 239 Q N 3.969 123.710 119.800 -0.097 0.000 2.313 239 Q HA 0.223 4.562 4.340 -0.001 0.000 0.260 239 Q C -1.067 174.933 176.000 -0.000 0.000 0.972 239 Q CA -0.534 55.248 55.803 -0.035 0.000 0.886 239 Q CB 1.425 30.157 28.738 -0.011 0.000 1.373 239 Q HN 0.657 nan 8.270 nan 0.000 0.416 240 D N 3.064 123.470 120.400 0.010 0.000 2.686 240 D HA -0.206 4.434 4.640 -0.001 0.000 0.235 240 D C 0.697 177.033 176.300 0.060 0.000 1.160 240 D CA 2.567 56.586 54.000 0.032 0.000 0.645 240 D CB -1.075 39.743 40.800 0.030 0.000 1.039 240 D HN 1.171 nan 8.370 nan 0.000 0.423 241 G N -0.258 108.595 108.800 0.087 0.000 2.155 241 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.257 241 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.257 241 G C 0.194 175.242 174.900 0.247 0.000 0.983 241 G CA 0.592 45.802 45.100 0.184 0.000 0.676 241 G HN 0.510 nan 8.290 nan 0.000 0.528 242 K N -0.421 120.078 120.400 0.166 0.000 2.265 242 K HA 0.438 4.757 4.320 -0.001 0.000 0.267 242 K C -0.894 175.837 176.600 0.218 0.000 0.994 242 K CA -0.572 55.825 56.287 0.184 0.000 0.860 242 K CB 1.196 33.760 32.500 0.106 0.000 1.099 242 K HN 0.154 nan 8.250 nan 0.000 0.448 243 W N 2.075 123.397 121.300 0.036 0.000 2.429 243 W HA 0.312 4.972 4.660 -0.001 0.000 0.314 243 W C 0.380 176.986 176.519 0.146 0.000 1.062 243 W CA -0.421 56.975 57.345 0.085 0.000 1.211 243 W CB 1.244 30.711 29.460 0.012 0.000 1.305 243 W HN 0.326 nan 8.180 nan 0.000 0.476 244 E N 1.823 122.232 120.200 0.348 0.000 2.369 244 E HA 0.471 4.821 4.350 -0.001 0.000 0.270 244 E C -0.599 176.171 176.600 0.283 0.000 0.909 244 E CA -1.360 55.202 56.400 0.271 0.000 0.775 244 E CB 2.105 31.901 29.700 0.161 0.000 1.270 244 E HN 0.366 nan 8.360 nan 0.000 0.445 245 R N 0.367 120.971 120.500 0.173 0.000 2.410 245 R HA 0.321 4.660 4.340 -0.001 0.000 0.288 245 R C 0.853 177.145 176.300 -0.013 0.000 1.051 245 R CA -0.322 55.787 56.100 0.016 0.000 1.021 245 R CB 0.778 31.065 30.300 -0.022 0.000 1.032 245 R HN 0.579 nan 8.270 nan 0.000 0.481 246 S N 0.948 116.599 115.700 -0.080 0.000 2.640 246 S HA 0.063 4.533 4.470 -0.001 0.000 0.262 246 S C 0.586 175.164 174.600 -0.037 0.000 1.232 246 S CA -0.565 57.612 58.200 -0.038 0.000 0.988 246 S CB 0.701 63.876 63.200 -0.042 0.000 1.034 246 S HN 0.582 nan 8.310 nan 0.000 0.569 247 E N -0.050 120.138 120.200 -0.020 0.000 2.465 247 E HA 0.294 4.643 4.350 -0.001 0.000 0.191 247 E C -0.119 176.472 176.600 -0.016 0.000 1.053 247 E CA -0.044 56.348 56.400 -0.013 0.000 0.869 247 E CB -0.355 29.342 29.700 -0.004 0.000 0.977 247 E HN 0.500 nan 8.360 nan 0.000 0.483 248 L N 1.218 122.425 121.223 -0.027 0.000 2.380 248 L HA 0.117 4.457 4.340 -0.001 0.000 0.273 248 L C 1.499 178.357 176.870 -0.019 0.000 1.138 248 L CA -0.063 54.766 54.840 -0.018 0.000 0.832 248 L CB 0.781 42.830 42.059 -0.016 0.000 1.124 248 L HN -0.256 nan 8.230 nan 0.000 0.454 249 K N 1.789 122.190 120.400 0.002 0.000 2.367 249 K HA 0.188 4.508 4.320 -0.001 0.000 0.195 249 K C -0.009 176.610 176.600 0.032 0.000 1.060 249 K CA 0.344 56.640 56.287 0.016 0.000 1.022 249 K CB 0.862 33.378 32.500 0.026 0.000 0.894 249 K HN 0.604 nan 8.250 nan 0.000 0.540 250 E N 0.301 120.518 120.200 0.029 0.000 2.343 250 E HA 0.348 4.698 4.350 -0.001 0.000 0.278 250 E C -1.637 174.984 176.600 0.034 0.000 0.910 250 E CA -0.546 55.878 56.400 0.039 0.000 0.757 250 E CB 2.083 31.811 29.700 0.046 0.000 1.218 250 E HN -0.273 nan 8.360 nan 0.000 0.435 251 V N 2.340 122.281 119.914 0.044 0.000 2.876 251 V HA 0.710 4.830 4.120 -0.001 0.000 0.312 251 V C -0.813 175.309 176.094 0.047 0.000 1.085 251 V CA -0.428 61.898 62.300 0.043 0.000 0.945 251 V CB 2.058 33.914 31.823 0.055 0.000 1.017 251 V HN 0.811 nan 8.190 nan 0.000 0.428 252 S N 1.157 116.878 115.700 0.034 0.000 2.550 252 S HA 0.634 5.104 4.470 -0.001 0.000 0.270 252 S C -0.525 174.084 174.600 0.015 0.000 1.145 252 S CA -0.397 57.822 58.200 0.031 0.000 0.852 252 S CB 1.789 65.006 63.200 0.028 0.000 1.119 252 S HN 1.265 nan 8.310 nan 0.000 0.465 253 S N 0.539 116.242 115.700 0.004 0.000 2.564 253 S HA 0.275 4.745 4.470 -0.001 0.000 0.278 253 S C 0.972 175.566 174.600 -0.011 0.000 1.333 253 S CA 0.218 58.409 58.200 -0.014 0.000 1.048 253 S CB 0.894 64.072 63.200 -0.037 0.000 0.900 253 S HN 0.983 nan 8.310 nan 0.000 0.505 254 T N 2.695 117.240 114.554 -0.014 0.000 3.035 254 T HA 0.114 4.464 4.350 -0.001 0.000 0.268 254 T C 0.490 175.182 174.700 -0.014 0.000 1.109 254 T CA 1.298 63.391 62.100 -0.011 0.000 1.119 254 T CB -1.304 67.556 68.868 -0.012 0.000 0.900 254 T HN 1.087 nan 8.240 nan 0.000 0.503 255 T N 0.000 114.541 114.554 -0.022 0.000 3.816 255 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 255 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 255 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658