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 2byq_1_B DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPMYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERR 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.309 176.300 0.015 0.000 2.045 -5 D CA 0.000 54.007 54.000 0.012 0.000 0.868 -5 D CB 0.000 40.805 40.800 0.008 0.000 0.688 -4 D N 0.256 120.666 120.400 0.017 0.000 2.265 -4 D HA -0.173 4.467 4.640 -0.000 0.000 0.165 -4 D C 1.083 177.398 176.300 0.025 0.000 1.190 -4 D CA 1.678 55.689 54.000 0.018 0.000 1.121 -4 D CB -0.946 39.860 40.800 0.011 0.000 1.158 -4 D HN 0.583 nan 8.370 nan 0.000 0.481 -3 D N 0.640 121.061 120.400 0.035 0.000 2.149 -3 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 -3 D C 1.562 177.922 176.300 0.100 0.000 0.990 -3 D CA 1.405 55.441 54.000 0.060 0.000 0.839 -3 D CB -0.322 40.520 40.800 0.070 0.000 0.948 -3 D HN 0.454 nan 8.370 nan 0.000 0.460 -2 D N -0.078 120.368 120.400 0.076 0.000 2.097 -2 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 -2 D C 2.031 178.379 176.300 0.081 0.000 0.989 -2 D CA 1.034 55.081 54.000 0.079 0.000 0.827 -2 D CB 0.181 41.003 40.800 0.037 0.000 0.966 -2 D HN 0.178 nan 8.370 nan 0.000 0.456 -1 K N 0.036 120.466 120.400 0.050 0.000 2.074 -1 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 -1 K C 1.940 178.559 176.600 0.032 0.000 1.048 -1 K CA 0.767 57.075 56.287 0.036 0.000 0.926 -1 K CB -0.289 32.223 32.500 0.021 0.000 0.713 -1 K HN 0.135 nan 8.250 nan 0.000 0.444 0 L N 0.958 122.196 121.223 0.025 0.000 2.083 0 L HA -0.161 4.178 4.340 -0.000 0.000 0.209 0 L C 2.402 179.242 176.870 -0.050 0.000 1.083 0 L CA 1.699 56.526 54.840 -0.020 0.000 0.752 0 L CB -0.881 41.154 42.059 -0.040 0.000 0.899 0 L HN 0.296 nan 8.230 nan 0.000 0.433 1 H N -0.917 118.148 119.070 -0.009 0.000 2.333 1 H HA -0.061 4.494 4.556 -0.000 0.000 0.302 1 H C 2.391 177.712 175.328 -0.010 0.000 1.075 1 H CA 1.741 57.783 56.048 -0.009 0.000 1.348 1 H CB -0.065 29.693 29.762 -0.006 0.000 1.393 1 H HN 0.422 nan 8.280 nan 0.000 0.509 2 S N 0.538 116.311 115.700 0.122 0.000 2.440 2 S HA -0.203 4.267 4.470 -0.000 0.000 0.240 2 S C 1.904 176.514 174.600 0.016 0.000 1.014 2 S CA 1.389 59.625 58.200 0.061 0.000 0.980 2 S CB -0.216 63.012 63.200 0.046 0.000 0.775 2 S HN 0.464 nan 8.310 nan 0.000 0.499 3 Q N 0.548 120.348 119.800 -0.000 0.000 2.259 3 Q HA 0.351 4.691 4.340 -0.000 0.000 0.201 3 Q C 2.618 178.586 176.000 -0.053 0.000 0.938 3 Q CA 0.772 56.556 55.803 -0.032 0.000 0.872 3 Q CB -0.389 28.332 28.738 -0.029 0.000 0.971 3 Q HN 0.688 nan 8.270 nan 0.000 0.494 4 A N 1.553 124.337 122.820 -0.060 0.000 1.940 4 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 4 A C 1.656 179.214 177.584 -0.043 0.000 1.176 4 A CA 1.799 53.793 52.037 -0.071 0.000 0.631 4 A CB -0.439 18.486 19.000 -0.126 0.000 0.814 4 A HN 0.277 nan 8.150 nan 0.000 0.446 5 N N -0.605 118.089 118.700 -0.011 0.000 2.300 5 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 5 N C 1.445 176.901 175.510 -0.089 0.000 1.016 5 N CA 0.847 53.907 53.050 0.017 0.000 0.876 5 N CB -0.418 38.114 38.487 0.076 0.000 0.979 5 N HN 0.353 nan 8.380 nan 0.000 0.432 6 L N 0.729 121.866 121.223 -0.144 0.000 2.072 6 L HA 0.094 4.434 4.340 -0.000 0.000 0.205 6 L C 1.808 178.480 176.870 -0.330 0.000 1.079 6 L CA 1.383 56.051 54.840 -0.287 0.000 0.752 6 L CB -0.668 41.269 42.059 -0.204 0.000 0.906 6 L HN 0.045 nan 8.230 nan 0.000 0.436 7 M N -1.004 118.478 119.600 -0.196 0.000 2.213 7 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 7 M C 2.351 178.548 176.300 -0.172 0.000 1.062 7 M CA 1.298 56.500 55.300 -0.164 0.000 1.105 7 M CB -1.191 31.353 32.600 -0.094 0.000 1.385 7 M HN 0.268 nan 8.290 nan 0.000 0.417 8 R N 0.056 120.469 120.500 -0.146 0.000 2.057 8 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 8 R C 2.184 178.348 176.300 -0.225 0.000 1.136 8 R CA 1.024 57.070 56.100 -0.091 0.000 0.952 8 R CB -0.438 29.885 30.300 0.039 0.000 0.848 8 R HN 0.214 nan 8.270 nan 0.000 0.430 9 L N 1.782 122.713 121.223 -0.487 0.000 2.021 9 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 9 L C 1.741 178.063 176.870 -0.914 0.000 1.074 9 L CA 1.968 56.147 54.840 -1.103 0.000 0.760 9 L CB -0.436 40.712 42.059 -1.520 0.000 0.889 9 L HN 0.114 nan 8.230 nan 0.000 0.433 10 K N -0.979 118.918 120.400 -0.838 0.000 2.057 10 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 10 K C 2.325 178.606 176.600 -0.531 0.000 1.049 10 K CA 1.539 57.327 56.287 -0.832 0.000 0.931 10 K CB -0.413 31.783 32.500 -0.507 0.000 0.714 10 K HN 0.505 nan 8.250 nan 0.000 0.440 11 S N 1.601 117.132 115.700 -0.282 0.000 2.351 11 S HA -0.205 4.265 4.470 -0.000 0.000 0.220 11 S C 1.566 176.089 174.600 -0.128 0.000 1.035 11 S CA 1.844 59.970 58.200 -0.123 0.000 1.031 11 S CB -0.380 62.776 63.200 -0.074 0.000 0.928 11 S HN 0.184 nan 8.310 nan 0.000 0.433 12 D N 1.005 121.311 120.400 -0.157 0.000 2.221 12 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 12 D C 1.935 178.165 176.300 -0.116 0.000 0.982 12 D CA 0.851 54.800 54.000 -0.084 0.000 0.857 12 D CB -0.277 40.524 40.800 0.002 0.000 0.934 12 D HN 0.398 nan 8.370 nan 0.000 0.475 13 L N -0.815 120.235 121.223 -0.289 0.000 2.022 13 L HA -0.055 4.285 4.340 -0.000 0.000 0.204 13 L C 2.396 179.209 176.870 -0.095 0.000 1.076 13 L CA 0.882 55.550 54.840 -0.287 0.000 0.749 13 L CB -0.302 41.387 42.059 -0.618 0.000 0.903 13 L HN -0.022 nan 8.230 nan 0.000 0.439 14 F N -0.622 119.332 119.950 0.008 0.000 2.149 14 F HA -0.066 4.461 4.527 -0.000 0.000 0.294 14 F C 1.786 177.606 175.800 0.034 0.000 1.095 14 F CA 0.376 58.399 58.000 0.038 0.000 1.276 14 F CB -0.097 38.921 39.000 0.029 0.000 1.023 14 F HN 0.122 nan 8.300 nan 0.000 0.480 15 N N 0.183 119.003 118.700 0.201 0.000 2.235 15 N HA 0.105 4.845 4.740 -0.000 0.000 0.209 15 N C 0.149 175.706 175.510 0.077 0.000 1.122 15 N CA 0.235 53.360 53.050 0.125 0.000 0.845 15 N CB 0.187 38.736 38.487 0.102 0.000 1.004 15 N HN 0.271 nan 8.380 nan 0.000 0.499 16 R N -0.352 120.190 120.500 0.070 0.000 2.700 16 R HA 0.256 4.596 4.340 -0.000 0.000 0.399 16 R C 0.976 177.319 176.300 0.071 0.000 1.115 16 R CA -0.136 55.998 56.100 0.056 0.000 1.058 16 R CB 0.455 30.777 30.300 0.038 0.000 1.389 16 R HN -0.083 nan 8.270 nan 0.000 0.582 17 S N 2.735 118.493 115.700 0.096 0.000 1.904 17 S HA -0.315 4.155 4.470 -0.000 0.000 0.529 17 S C -0.789 173.876 174.600 0.109 0.000 0.923 17 S CA 2.823 61.093 58.200 0.116 0.000 3.320 17 S CB -1.328 61.934 63.200 0.103 0.000 2.316 17 S HN 0.540 nan 8.310 nan 0.000 0.572 18 P HA 0.146 nan 4.420 nan 0.000 0.014 18 P C 0.310 177.677 177.300 0.112 0.000 0.568 18 P CA 3.272 66.423 63.100 0.085 0.000 1.035 18 P CB -2.618 29.130 31.700 0.079 0.000 1.909 19 M N -4.303 115.365 119.600 0.113 0.000 7.178 19 M HA -0.046 4.434 4.480 -0.000 0.000 0.202 19 M C 0.957 177.347 176.300 0.150 0.000 0.487 19 M CA 1.430 56.792 55.300 0.103 0.000 1.291 19 M CB -1.833 30.808 32.600 0.069 0.000 0.717 19 M HN 1.361 nan 8.290 nan 0.000 0.287 20 Y N 5.852 126.197 120.300 0.075 0.000 2.646 20 Y HA 0.240 4.790 4.550 -0.001 0.000 0.409 20 Y C -0.861 175.038 175.900 -0.000 0.000 1.256 20 Y CA 1.102 59.219 58.100 0.027 0.000 1.671 20 Y CB 0.301 38.792 38.460 0.052 0.000 1.140 20 Y HN 0.638 nan 8.280 nan 0.000 0.482 21 P HA 0.245 nan 4.420 nan 0.000 0.257 21 P C 0.499 177.449 177.300 -0.583 0.000 1.325 21 P CA 0.989 63.850 63.100 -0.399 0.000 0.850 21 P CB 0.100 31.633 31.700 -0.279 0.000 1.324 22 G N 1.560 109.571 108.800 -1.315 0.000 2.757 22 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.638 22 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.638 22 G C -3.117 171.052 174.900 -1.218 0.000 1.344 22 G CA -0.774 43.469 45.100 -1.428 0.000 0.855 22 G HN 0.137 nan 8.290 nan 0.000 0.537 23 P HA 0.479 nan 4.420 nan 0.000 0.274 23 P C 0.220 177.322 177.300 -0.329 0.000 1.237 23 P CA 0.502 63.266 63.100 -0.560 0.000 0.793 23 P CB 1.272 32.621 31.700 -0.584 0.000 0.977 24 T N -2.719 111.730 114.554 -0.175 0.000 2.864 24 T HA 0.342 4.692 4.350 -0.000 0.000 0.289 24 T C 1.080 175.767 174.700 -0.022 0.000 1.082 24 T CA -0.889 61.176 62.100 -0.058 0.000 1.009 24 T CB 1.625 70.462 68.868 -0.052 0.000 1.234 24 T HN 0.247 nan 8.240 nan 0.000 0.526 25 K N -0.047 120.361 120.400 0.013 0.000 2.074 25 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 25 K C 1.151 177.740 176.600 -0.018 0.000 1.048 25 K CA 2.006 58.300 56.287 0.012 0.000 0.926 25 K CB -0.300 32.190 32.500 -0.017 0.000 0.713 25 K HN 0.526 nan 8.250 nan 0.000 0.444 26 D N 0.156 120.539 120.400 -0.028 0.000 2.312 26 D HA -0.082 4.558 4.640 -0.000 0.000 0.211 26 D C -0.109 176.179 176.300 -0.021 0.000 0.964 26 D CA 0.968 54.951 54.000 -0.028 0.000 0.877 26 D CB 0.087 40.870 40.800 -0.028 0.000 0.924 26 D HN 0.190 nan 8.370 nan 0.000 0.515 27 D N -0.053 120.331 120.400 -0.027 0.000 2.552 27 D HA 0.154 4.793 4.640 -0.000 0.000 0.285 27 D C -2.651 173.629 176.300 -0.032 0.000 1.206 27 D CA -1.911 52.077 54.000 -0.020 0.000 0.826 27 D CB 1.134 41.925 40.800 -0.014 0.000 1.179 27 D HN -0.093 nan 8.370 nan 0.000 0.508 28 P HA 0.273 nan 4.420 nan 0.000 0.274 28 P C -0.891 176.398 177.300 -0.019 0.000 1.231 28 P CA -0.745 62.346 63.100 -0.015 0.000 0.790 28 P CB 1.542 33.257 31.700 0.024 0.000 0.951 29 L N 1.596 122.799 121.223 -0.034 0.000 2.408 29 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 29 L C -0.724 176.167 176.870 0.035 0.000 0.986 29 L CA -0.049 54.783 54.840 -0.014 0.000 0.820 29 L CB 2.075 44.078 42.059 -0.095 0.000 1.303 29 L HN 0.246 nan 8.230 nan 0.000 0.411 30 T N 4.284 118.883 114.554 0.075 0.000 2.758 30 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 30 T C -0.632 174.163 174.700 0.157 0.000 0.981 30 T CA -0.365 61.792 62.100 0.095 0.000 0.965 30 T CB 1.175 70.086 68.868 0.072 0.000 0.927 30 T HN 0.364 nan 8.240 nan 0.000 0.448 31 V N 3.579 123.591 119.914 0.163 0.000 2.435 31 V HA 0.406 4.526 4.120 -0.000 0.000 0.290 31 V C 0.603 176.791 176.094 0.157 0.000 1.030 31 V CA -0.803 61.633 62.300 0.226 0.000 0.881 31 V CB 1.608 33.554 31.823 0.205 0.000 0.983 31 V HN 0.863 nan 8.190 nan 0.000 0.445 32 T N 6.771 121.415 114.554 0.151 0.000 2.743 32 T HA 0.567 4.917 4.350 -0.000 0.000 0.293 32 T C -0.239 174.475 174.700 0.024 0.000 0.945 32 T CA -0.070 62.072 62.100 0.071 0.000 1.030 32 T CB 0.218 69.113 68.868 0.046 0.000 0.912 32 T HN 0.360 nan 8.240 nan 0.000 0.483 33 L N 2.910 124.112 121.223 -0.035 0.000 2.325 33 L HA 0.809 5.149 4.340 -0.000 0.000 0.278 33 L C 0.644 177.361 176.870 -0.255 0.000 1.023 33 L CA -0.828 53.897 54.840 -0.190 0.000 0.811 33 L CB 1.816 43.764 42.059 -0.185 0.000 1.249 33 L HN 0.714 nan 8.230 nan 0.000 0.431 34 G N 1.660 110.190 108.800 -0.450 0.000 2.682 34 G HA2 0.676 4.635 3.960 -0.000 0.000 0.300 34 G HA3 0.676 4.635 3.960 -0.000 0.000 0.300 34 G C -1.753 172.769 174.900 -0.631 0.000 1.391 34 G CA -0.276 44.612 45.100 -0.353 0.000 0.990 34 G HN 0.225 nan 8.290 nan 0.000 0.501 35 F N 0.996 120.837 119.950 -0.182 0.000 2.449 35 F HA 0.446 4.973 4.527 -0.000 0.000 0.342 35 F C 0.551 176.212 175.800 -0.231 0.000 1.127 35 F CA -0.606 57.239 58.000 -0.258 0.000 0.975 35 F CB 2.712 41.494 39.000 -0.363 0.000 1.146 35 F HN 0.227 nan 8.300 nan 0.000 0.444 36 T N 5.353 119.808 114.554 -0.166 0.000 2.762 36 T HA 0.328 4.678 4.350 -0.000 0.000 0.303 36 T C -0.488 174.087 174.700 -0.209 0.000 0.977 36 T CA -0.357 61.534 62.100 -0.348 0.000 0.961 36 T CB 0.376 68.646 68.868 -0.995 0.000 0.944 36 T HN 0.324 nan 8.240 nan 0.000 0.481 37 L N 3.917 125.126 121.223 -0.022 0.000 2.281 37 L HA 0.342 4.681 4.340 -0.000 0.000 0.285 37 L C 1.064 178.066 176.870 0.220 0.000 1.074 37 L CA 0.415 55.332 54.840 0.128 0.000 0.817 37 L CB 0.993 43.131 42.059 0.131 0.000 1.168 37 L HN 0.634 nan 8.230 nan 0.000 0.434 38 Q N 1.701 121.600 119.800 0.164 0.000 2.387 38 Q HA 0.175 4.514 4.340 -0.000 0.000 0.208 38 Q C -0.586 175.312 176.000 -0.169 0.000 0.935 38 Q CA 0.369 56.202 55.803 0.051 0.000 0.891 38 Q CB 0.716 29.470 28.738 0.027 0.000 1.007 38 Q HN 0.771 nan 8.270 nan 0.000 0.548 39 D N -0.940 119.420 120.400 -0.067 0.000 2.927 39 D HA 0.287 4.927 4.640 -0.000 0.000 0.219 39 D C -1.479 174.902 176.300 0.136 0.000 1.248 39 D CA -0.422 53.482 54.000 -0.160 0.000 0.861 39 D CB 1.586 42.341 40.800 -0.075 0.000 1.677 39 D HN 0.053 nan 8.370 nan 0.000 0.511 40 I N 4.246 124.983 120.570 0.278 0.000 2.278 40 I HA 0.083 4.253 4.170 -0.000 0.000 0.296 40 I C 1.431 177.710 176.117 0.271 0.000 1.121 40 I CA -0.377 61.055 61.300 0.221 0.000 1.267 40 I CB 1.113 39.177 38.000 0.107 0.000 1.447 40 I HN 0.312 nan 8.210 nan 0.000 0.509 41 V N 5.510 125.528 119.914 0.174 0.000 2.244 41 V HA -0.112 4.008 4.120 -0.000 0.000 0.244 41 V C 0.955 177.185 176.094 0.228 0.000 1.042 41 V CA 1.520 63.918 62.300 0.164 0.000 1.006 41 V CB -0.345 31.534 31.823 0.092 0.000 0.641 41 V HN 0.664 nan 8.190 nan 0.000 0.446 42 K N -0.819 119.700 120.400 0.198 0.000 2.502 42 K HA 0.674 4.994 4.320 -0.000 0.000 0.257 42 K C -1.594 175.082 176.600 0.127 0.000 0.938 42 K CA -0.376 56.039 56.287 0.214 0.000 0.819 42 K CB 2.217 34.795 32.500 0.131 0.000 1.333 42 K HN 0.185 nan 8.250 nan 0.000 0.434 43 A N 2.873 125.781 122.820 0.146 0.000 2.363 43 A HA 0.269 4.589 4.320 -0.000 0.000 0.296 43 A C -1.500 176.128 177.584 0.073 0.000 1.237 43 A CA -0.587 51.473 52.037 0.039 0.000 0.773 43 A CB 0.931 19.906 19.000 -0.041 0.000 1.153 43 A HN 0.674 nan 8.150 nan 0.000 0.473 44 D N 2.651 123.069 120.400 0.031 0.000 2.396 44 D HA 0.249 4.889 4.640 -0.000 0.000 0.225 44 D C 1.386 177.692 176.300 0.010 0.000 1.121 44 D CA 0.449 54.466 54.000 0.029 0.000 0.853 44 D CB 1.159 41.971 40.800 0.019 0.000 1.043 44 D HN 0.405 nan 8.370 nan 0.000 0.500 45 S N 1.788 117.501 115.700 0.022 0.000 2.447 45 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 45 S C 1.581 176.180 174.600 -0.001 0.000 1.006 45 S CA 0.973 59.178 58.200 0.009 0.000 0.957 45 S CB -0.230 62.982 63.200 0.020 0.000 0.773 45 S HN 0.375 nan 8.310 nan 0.000 0.507 46 S N 1.186 116.887 115.700 0.003 0.000 2.501 46 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 46 S C 1.677 176.272 174.600 -0.007 0.000 0.997 46 S CA 0.606 58.805 58.200 -0.001 0.000 0.919 46 S CB -0.402 62.800 63.200 0.004 0.000 0.778 46 S HN 0.792 nan 8.310 nan 0.000 0.523 47 T N -1.982 112.565 114.554 -0.012 0.000 2.975 47 T HA 0.254 4.604 4.350 -0.000 0.000 0.257 47 T C 0.210 174.889 174.700 -0.035 0.000 1.003 47 T CA -0.137 61.951 62.100 -0.019 0.000 0.932 47 T CB -0.333 68.525 68.868 -0.016 0.000 1.087 47 T HN 0.164 nan 8.240 nan 0.000 0.512 48 N N 1.868 120.542 118.700 -0.042 0.000 2.740 48 N HA -0.123 4.617 4.740 -0.000 0.000 0.248 48 N C -0.843 174.598 175.510 -0.115 0.000 1.062 48 N CA 0.805 53.813 53.050 -0.069 0.000 0.704 48 N CB -1.372 37.078 38.487 -0.062 0.000 0.968 48 N HN 0.752 nan 8.380 nan 0.000 0.547 49 E N -0.502 119.636 120.200 -0.103 0.000 2.195 49 E HA 0.650 5.000 4.350 -0.000 0.000 0.271 49 E C -0.412 176.098 176.600 -0.150 0.000 0.923 49 E CA -0.798 55.518 56.400 -0.139 0.000 0.790 49 E CB 2.178 31.841 29.700 -0.061 0.000 1.155 49 E HN -0.048 nan 8.360 nan 0.000 0.402 50 V N 2.407 122.172 119.914 -0.248 0.000 2.735 50 V HA 0.268 4.388 4.120 -0.000 0.000 0.310 50 V C -1.141 175.015 176.094 0.102 0.000 1.061 50 V CA -0.869 61.355 62.300 -0.127 0.000 0.913 50 V CB 2.247 33.926 31.823 -0.241 0.000 1.005 50 V HN 0.643 nan 8.190 nan 0.000 0.428 51 D N 3.698 124.167 120.400 0.114 0.000 2.381 51 D HA 0.658 5.298 4.640 -0.000 0.000 0.235 51 D C -0.732 175.652 176.300 0.140 0.000 1.068 51 D CA 0.006 54.093 54.000 0.144 0.000 0.832 51 D CB 1.517 42.371 40.800 0.089 0.000 1.101 51 D HN 0.266 nan 8.370 nan 0.000 0.515 52 L N 1.409 122.727 121.223 0.158 0.000 2.334 52 L HA 0.634 4.974 4.340 -0.000 0.000 0.273 52 L C -0.443 176.431 176.870 0.007 0.000 1.013 52 L CA -1.142 53.773 54.840 0.125 0.000 0.816 52 L CB 1.971 44.147 42.059 0.195 0.000 1.278 52 L HN 0.011 nan 8.230 nan 0.000 0.431 53 V N 2.679 122.588 119.914 -0.008 0.000 2.357 53 V HA 0.475 4.595 4.120 -0.000 0.000 0.284 53 V C -0.887 175.181 176.094 -0.044 0.000 1.018 53 V CA -0.478 61.741 62.300 -0.136 0.000 0.841 53 V CB 0.875 32.655 31.823 -0.072 0.000 0.991 53 V HN 0.639 nan 8.190 nan 0.000 0.437 54 Y N 3.883 124.208 120.300 0.041 0.000 2.665 54 Y HA 0.857 5.407 4.550 -0.000 0.000 0.336 54 Y C -0.858 175.092 175.900 0.084 0.000 1.085 54 Y CA -2.261 55.848 58.100 0.015 0.000 1.096 54 Y CB 1.215 39.684 38.460 0.015 0.000 1.301 54 Y HN 0.595 nan 8.280 nan 0.000 0.493 55 Y N -1.138 119.321 120.300 0.265 0.000 2.409 55 Y HA 0.680 5.230 4.550 -0.000 0.000 0.339 55 Y C -0.566 175.423 175.900 0.148 0.000 1.033 55 Y CA -1.585 56.615 58.100 0.166 0.000 1.094 55 Y CB 1.808 40.271 38.460 0.005 0.000 1.210 55 Y HN 0.768 nan 8.280 nan 0.000 0.456 56 E N 3.185 123.491 120.200 0.177 0.000 2.101 56 E HA 0.136 4.486 4.350 -0.000 0.000 0.260 56 E C -1.233 175.227 176.600 -0.234 0.000 0.897 56 E CA -0.722 55.537 56.400 -0.235 0.000 0.744 56 E CB 0.944 30.568 29.700 -0.126 0.000 1.140 56 E HN 0.828 nan 8.360 nan 0.000 0.419 57 Q N 4.345 123.989 119.800 -0.261 0.000 2.314 57 Q HA 0.126 4.466 4.340 -0.000 0.000 0.257 57 Q C -0.901 175.015 176.000 -0.140 0.000 0.975 57 Q CA -0.230 55.487 55.803 -0.144 0.000 0.933 57 Q CB 0.812 29.505 28.738 -0.075 0.000 1.195 57 Q HN 0.538 nan 8.270 nan 0.000 0.426 58 Q N 3.453 123.244 119.800 -0.015 0.000 2.274 58 Q HA 0.594 4.934 4.340 -0.000 0.000 0.260 58 Q C -1.049 175.048 176.000 0.162 0.000 0.974 58 Q CA -0.650 55.241 55.803 0.148 0.000 0.876 58 Q CB 2.149 31.113 28.738 0.377 0.000 1.297 58 Q HN 0.467 nan 8.270 nan 0.000 0.446 59 R N 1.337 121.960 120.500 0.204 0.000 2.564 59 R HA 0.561 4.901 4.340 -0.000 0.000 0.284 59 R C -1.625 174.844 176.300 0.282 0.000 1.031 59 R CA -0.449 55.691 56.100 0.067 0.000 0.904 59 R CB 1.448 31.743 30.300 -0.009 0.000 1.199 59 R HN 0.742 nan 8.270 nan 0.000 0.443 60 W N 0.851 122.177 121.300 0.044 0.000 3.039 60 W HA 0.696 5.355 4.660 -0.001 0.000 0.354 60 W C -1.598 174.920 176.519 -0.001 0.000 1.206 60 W CA -1.126 56.244 57.345 0.043 0.000 1.134 60 W CB 1.028 30.555 29.460 0.112 0.000 1.493 60 W HN 0.292 nan 8.180 nan 0.000 0.591 61 K N 1.022 121.532 120.400 0.183 0.000 2.464 61 K HA 0.733 5.053 4.320 -0.000 0.000 0.253 61 K C -1.942 174.698 176.600 0.067 0.000 0.933 61 K CA -0.721 55.576 56.287 0.017 0.000 0.801 61 K CB 1.819 34.307 32.500 -0.021 0.000 1.271 61 K HN 0.719 nan 8.250 nan 0.000 0.430 62 L N 4.210 125.423 121.223 -0.017 0.000 2.491 62 L HA 0.292 4.632 4.340 -0.000 0.000 0.267 62 L C 0.305 177.144 176.870 -0.053 0.000 0.971 62 L CA -0.892 53.903 54.840 -0.075 0.000 0.857 62 L CB 1.735 43.703 42.059 -0.151 0.000 1.226 62 L HN 0.696 nan 8.230 nan 0.000 0.408 63 N N 0.614 119.293 118.700 -0.036 0.000 2.258 63 N HA -0.184 4.556 4.740 -0.000 0.000 0.187 63 N C 1.825 177.350 175.510 0.025 0.000 1.012 63 N CA 1.665 54.711 53.050 -0.006 0.000 0.870 63 N CB 0.002 38.494 38.487 0.008 0.000 0.977 63 N HN 0.726 nan 8.380 nan 0.000 0.434 64 S N -0.092 115.622 115.700 0.022 0.000 2.447 64 S HA 0.004 4.474 4.470 -0.000 0.000 0.233 64 S C 1.502 176.162 174.600 0.100 0.000 1.006 64 S CA 0.467 58.709 58.200 0.069 0.000 0.957 64 S CB -0.277 62.979 63.200 0.093 0.000 0.773 64 S HN 0.269 nan 8.310 nan 0.000 0.507 65 L N 0.595 121.874 121.223 0.092 0.000 2.741 65 L HA 0.428 4.768 4.340 -0.000 0.000 0.237 65 L C 0.469 177.491 176.870 0.254 0.000 1.178 65 L CA -0.166 54.783 54.840 0.181 0.000 0.973 65 L CB -0.107 42.053 42.059 0.169 0.000 1.255 65 L HN 0.264 nan 8.230 nan 0.000 0.498 66 M N 0.777 120.471 119.600 0.158 0.000 2.216 66 M HA 0.256 4.736 4.480 -0.000 0.000 0.356 66 M C -0.984 175.478 176.300 0.270 0.000 1.205 66 M CA -0.189 55.165 55.300 0.091 0.000 1.122 66 M CB 1.100 33.708 32.600 0.014 0.000 1.571 66 M HN 0.180 nan 8.290 nan 0.000 0.464 67 W N 2.798 124.148 121.300 0.083 0.000 3.167 67 W HA 0.459 5.119 4.660 -0.000 0.000 0.324 67 W C -1.570 175.063 176.519 0.191 0.000 1.230 67 W CA -0.963 56.470 57.345 0.146 0.000 1.184 67 W CB 0.523 30.051 29.460 0.113 0.000 1.414 67 W HN 0.429 nan 8.180 nan 0.000 0.551 68 D N 4.460 125.095 120.400 0.391 0.000 2.365 68 D HA 0.195 4.835 4.640 -0.000 0.000 0.237 68 D C -1.102 175.451 176.300 0.422 0.000 1.190 68 D CA -2.181 51.971 54.000 0.254 0.000 0.867 68 D CB 1.699 42.598 40.800 0.165 0.000 1.050 68 D HN 0.204 nan 8.370 nan 0.000 0.491 69 P HA -0.150 nan 4.420 nan 0.000 0.220 69 P C 1.195 178.648 177.300 0.255 0.000 1.148 69 P CA 0.558 63.924 63.100 0.443 0.000 0.803 69 P CB 0.383 32.187 31.700 0.173 0.000 0.782 70 N N 1.993 120.769 118.700 0.127 0.000 2.069 70 N HA -0.212 4.528 4.740 -0.000 0.000 0.196 70 N C 1.316 176.838 175.510 0.020 0.000 1.024 70 N CA 1.868 54.951 53.050 0.054 0.000 0.869 70 N CB -0.664 37.837 38.487 0.023 0.000 1.035 70 N HN 0.316 nan 8.380 nan 0.000 0.434 71 E N -1.952 118.232 120.200 -0.025 0.000 2.335 71 E HA -0.056 4.293 4.350 -0.000 0.000 0.191 71 E C -0.587 175.747 176.600 -0.443 0.000 1.077 71 E CA -0.053 56.220 56.400 -0.212 0.000 1.010 71 E CB -0.312 29.219 29.700 -0.281 0.000 1.141 71 E HN 0.503 nan 8.360 nan 0.000 0.452 72 Y N -0.045 120.282 120.300 0.044 0.000 2.685 72 Y HA 0.327 4.877 4.550 -0.000 0.000 0.284 72 Y C 0.999 176.901 175.900 0.003 0.000 0.944 72 Y CA -0.481 57.613 58.100 -0.011 0.000 1.107 72 Y CB 1.248 39.654 38.460 -0.090 0.000 1.188 72 Y HN 0.238 nan 8.280 nan 0.000 0.635 73 G N 1.233 110.095 108.800 0.104 0.000 2.305 73 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.287 73 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.287 73 G C 0.494 175.443 174.900 0.081 0.000 1.036 73 G CA 0.737 45.880 45.100 0.071 0.000 0.887 73 G HN 0.810 nan 8.290 nan 0.000 0.505 74 N N -2.084 116.676 118.700 0.100 0.000 2.708 74 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 74 N C 0.562 176.145 175.510 0.120 0.000 1.123 74 N CA 0.705 53.809 53.050 0.090 0.000 0.739 74 N CB -0.793 37.715 38.487 0.037 0.000 1.113 74 N HN 0.715 nan 8.380 nan 0.000 0.561 75 I N 1.123 121.806 120.570 0.188 0.000 2.662 75 I HA -0.080 4.090 4.170 -0.000 0.000 0.285 75 I C 2.013 178.364 176.117 0.390 0.000 1.161 75 I CA 0.636 62.072 61.300 0.227 0.000 1.415 75 I CB 0.699 38.786 38.000 0.146 0.000 1.385 75 I HN 0.248 nan 8.210 nan 0.000 0.552 76 T N 0.984 115.694 114.554 0.259 0.000 3.031 76 T HA 0.112 4.462 4.350 -0.000 0.000 0.254 76 T C 0.164 175.115 174.700 0.418 0.000 1.060 76 T CA 0.517 62.709 62.100 0.154 0.000 1.135 76 T CB -0.046 68.802 68.868 -0.034 0.000 0.896 76 T HN 0.732 nan 8.240 nan 0.000 0.472 77 D N 0.104 120.799 120.400 0.492 0.000 2.768 77 D HA 0.583 5.223 4.640 -0.000 0.000 0.327 77 D C -0.921 175.683 176.300 0.506 0.000 1.302 77 D CA -1.068 53.257 54.000 0.542 0.000 0.897 77 D CB 0.641 41.580 40.800 0.230 0.000 1.420 77 D HN 0.394 nan 8.370 nan 0.000 0.494 78 F N -3.578 116.474 119.950 0.170 0.000 2.769 78 F HA 0.712 5.238 4.527 -0.000 0.000 0.313 78 F C -1.627 174.211 175.800 0.063 0.000 1.146 78 F CA -1.309 56.729 58.000 0.062 0.000 0.934 78 F CB 1.079 40.059 39.000 -0.034 0.000 1.283 78 F HN 0.240 nan 8.300 nan 0.000 0.443 79 R N 1.253 121.840 120.500 0.144 0.000 2.404 79 R HA 0.747 5.087 4.340 -0.000 0.000 0.291 79 R C -0.514 175.901 176.300 0.191 0.000 1.025 79 R CA -0.361 55.770 56.100 0.051 0.000 0.991 79 R CB 1.579 31.924 30.300 0.075 0.000 1.053 79 R HN 0.893 nan 8.270 nan 0.000 0.479 80 T N -0.019 114.588 114.554 0.088 0.000 2.864 80 T HA 0.336 4.686 4.350 -0.000 0.000 0.299 80 T C -0.754 173.978 174.700 0.053 0.000 1.166 80 T CA -0.546 61.668 62.100 0.190 0.000 1.007 80 T CB 1.291 70.408 68.868 0.414 0.000 1.219 80 T HN 0.429 nan 8.240 nan 0.000 0.506 81 S N 1.305 117.016 115.700 0.019 0.000 2.549 81 S HA 0.413 4.883 4.470 -0.000 0.000 0.283 81 S C 1.496 176.029 174.600 -0.112 0.000 1.320 81 S CA 0.119 58.295 58.200 -0.040 0.000 1.058 81 S CB 0.302 63.472 63.200 -0.050 0.000 0.882 81 S HN 0.848 nan 8.310 nan 0.000 0.498 82 A N 4.450 127.182 122.820 -0.147 0.000 2.172 82 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 82 A C 2.163 179.610 177.584 -0.228 0.000 1.154 82 A CA 1.418 53.273 52.037 -0.304 0.000 0.701 82 A CB -0.791 17.888 19.000 -0.536 0.000 0.789 82 A HN 1.026 nan 8.150 nan 0.000 0.465 83 A N 0.177 122.905 122.820 -0.154 0.000 1.929 83 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 83 A C 1.510 178.998 177.584 -0.160 0.000 1.176 83 A CA 1.542 53.503 52.037 -0.128 0.000 0.628 83 A CB -0.352 18.592 19.000 -0.094 0.000 0.816 83 A HN 0.403 nan 8.150 nan 0.000 0.444 84 D N -0.330 119.927 120.400 -0.238 0.000 2.371 84 D HA 0.106 4.746 4.640 -0.000 0.000 0.221 84 D C 0.582 176.650 176.300 -0.386 0.000 0.986 84 D CA 0.776 54.506 54.000 -0.450 0.000 0.899 84 D CB -0.156 40.198 40.800 -0.743 0.000 0.902 84 D HN 0.697 nan 8.370 nan 0.000 0.530 85 I N -5.089 115.400 120.570 -0.134 0.000 2.969 85 I HA 0.451 4.621 4.170 -0.000 0.000 0.307 85 I C -0.723 175.481 176.117 0.146 0.000 1.149 85 I CA -1.626 59.724 61.300 0.083 0.000 1.008 85 I CB 1.526 39.639 38.000 0.189 0.000 1.232 85 I HN -0.259 nan 8.210 nan 0.000 0.435 86 W N 4.036 125.425 121.300 0.149 0.000 2.264 86 W HA 0.495 5.155 4.660 0.000 0.000 0.331 86 W C -0.309 176.250 176.519 0.067 0.000 1.364 86 W CA 0.759 58.187 57.345 0.138 0.000 1.253 86 W CB 0.758 30.406 29.460 0.314 0.000 1.215 86 W HN 0.758 nan 8.180 nan 0.000 0.561 87 T N 5.607 119.536 114.554 -1.041 0.000 2.876 87 T HA 0.529 4.879 4.350 -0.000 0.000 0.289 87 T C -2.594 171.027 174.700 -1.798 0.000 1.014 87 T CA -2.197 59.252 62.100 -1.085 0.000 0.986 87 T CB 1.765 70.314 68.868 -0.531 0.000 1.021 87 T HN 0.299 nan 8.240 nan 0.000 0.458 88 P HA 0.214 nan 4.420 nan 0.000 0.275 88 P C -0.333 176.758 177.300 -0.349 0.000 1.228 88 P CA -0.211 62.316 63.100 -0.957 0.000 0.786 88 P CB 0.619 32.023 31.700 -0.492 0.000 0.927 89 D N 2.672 123.039 120.400 -0.055 0.000 3.057 89 D HA 0.064 4.704 4.640 -0.000 0.000 0.246 89 D C -0.009 176.400 176.300 0.181 0.000 1.238 89 D CA -0.289 53.758 54.000 0.079 0.000 0.949 89 D CB -0.345 40.562 40.800 0.178 0.000 1.086 89 D HN 0.103 nan 8.370 nan 0.000 0.487 90 I N 1.493 122.165 120.570 0.170 0.000 2.421 90 I HA 0.100 4.269 4.170 -0.000 0.000 0.291 90 I C 0.454 176.766 176.117 0.324 0.000 1.089 90 I CA 0.166 61.629 61.300 0.271 0.000 1.354 90 I CB 0.318 38.469 38.000 0.251 0.000 1.413 90 I HN -0.001 nan 8.210 nan 0.000 0.513 91 T N 5.595 120.372 114.554 0.371 0.000 2.841 91 T HA 0.585 4.935 4.350 -0.000 0.000 0.283 91 T C 0.157 175.029 174.700 0.287 0.000 1.000 91 T CA -0.514 61.752 62.100 0.275 0.000 0.977 91 T CB 1.910 70.850 68.868 0.121 0.000 0.979 91 T HN 0.669 nan 8.240 nan 0.000 0.446 92 A N 2.412 125.282 122.820 0.084 0.000 2.409 92 A HA 0.411 4.731 4.320 -0.000 0.000 0.267 92 A C 0.264 177.837 177.584 -0.018 0.000 1.127 92 A CA -0.056 51.838 52.037 -0.238 0.000 0.795 92 A CB -0.079 18.699 19.000 -0.370 0.000 1.061 92 A HN 0.945 nan 8.150 nan 0.000 0.502 93 Y N 1.842 122.049 120.300 -0.155 0.000 2.286 93 Y HA -0.089 4.461 4.550 -0.000 0.000 0.293 93 Y C 2.433 178.339 175.900 0.010 0.000 1.124 93 Y CA 1.913 60.024 58.100 0.019 0.000 1.178 93 Y CB 0.080 38.575 38.460 0.058 0.000 1.010 93 Y HN 0.687 nan 8.280 nan 0.000 0.536 94 S N -0.635 115.136 115.700 0.119 0.000 2.634 94 S HA 0.084 4.554 4.470 -0.000 0.000 0.221 94 S C 0.755 175.420 174.600 0.108 0.000 0.952 94 S CA -0.120 58.154 58.200 0.123 0.000 0.930 94 S CB -0.878 62.425 63.200 0.171 0.000 0.780 94 S HN 0.283 nan 8.310 nan 0.000 0.498 95 S N 1.852 117.579 115.700 0.044 0.000 2.573 95 S HA 0.226 4.696 4.470 -0.000 0.000 0.277 95 S C 0.960 175.575 174.600 0.024 0.000 1.346 95 S CA 0.313 58.540 58.200 0.045 0.000 1.034 95 S CB 0.868 64.058 63.200 -0.017 0.000 0.879 95 S HN 0.549 nan 8.310 nan 0.000 0.528 96 T N -0.757 113.818 114.554 0.035 0.000 3.016 96 T HA 0.335 4.685 4.350 -0.000 0.000 0.271 96 T C 0.285 174.982 174.700 -0.004 0.000 0.968 96 T CA -0.633 61.473 62.100 0.009 0.000 0.891 96 T CB -0.027 68.848 68.868 0.012 0.000 1.149 96 T HN 0.773 nan 8.240 nan 0.000 0.524 97 R N 1.013 121.513 120.500 0.001 0.000 2.774 97 R HA 0.585 4.925 4.340 -0.000 0.000 0.272 97 R C -3.279 173.010 176.300 -0.018 0.000 1.000 97 R CA -2.127 53.966 56.100 -0.011 0.000 0.906 97 R CB 0.413 30.714 30.300 0.002 0.000 1.227 97 R HN 0.029 nan 8.270 nan 0.000 0.468 98 P HA 0.031 nan 4.420 nan 0.000 0.268 98 P C -0.229 177.064 177.300 -0.011 0.000 1.204 98 P CA -0.365 62.713 63.100 -0.037 0.000 0.768 98 P CB 0.433 32.106 31.700 -0.045 0.000 0.842 99 V N 3.569 123.485 119.914 0.003 0.000 2.788 99 V HA -0.077 4.043 4.120 -0.000 0.000 0.307 99 V C 0.784 176.881 176.094 0.005 0.000 1.069 99 V CA 0.373 62.689 62.300 0.026 0.000 1.173 99 V CB -0.415 31.453 31.823 0.075 0.000 0.925 99 V HN 0.489 nan 8.190 nan 0.000 0.492 100 Q N 2.834 122.627 119.800 -0.013 0.000 2.314 100 Q HA 0.434 4.774 4.340 -0.000 0.000 0.259 100 Q C -0.905 175.075 176.000 -0.034 0.000 0.951 100 Q CA -0.683 55.106 55.803 -0.024 0.000 0.909 100 Q CB 2.009 30.729 28.738 -0.030 0.000 1.236 100 Q HN 0.631 nan 8.270 nan 0.000 0.444 101 V N 4.757 124.660 119.914 -0.018 0.000 2.508 101 V HA 0.061 4.181 4.120 -0.000 0.000 0.281 101 V C 0.969 177.045 176.094 -0.030 0.000 1.041 101 V CA 0.200 62.490 62.300 -0.017 0.000 1.016 101 V CB 0.429 32.257 31.823 0.008 0.000 0.984 101 V HN 0.757 nan 8.190 nan 0.000 0.478 102 L N 3.573 124.769 121.223 -0.045 0.000 2.731 102 L HA 0.241 4.581 4.340 -0.000 0.000 0.240 102 L C 0.877 177.718 176.870 -0.047 0.000 1.120 102 L CA 0.168 54.980 54.840 -0.048 0.000 0.913 102 L CB 0.434 42.456 42.059 -0.061 0.000 1.213 102 L HN 0.766 nan 8.230 nan 0.000 0.515 103 S N -1.235 114.436 115.700 -0.048 0.000 2.568 103 S HA 0.688 5.158 4.470 -0.000 0.000 0.302 103 S C -2.683 171.909 174.600 -0.012 0.000 1.082 103 S CA -1.501 56.667 58.200 -0.052 0.000 1.009 103 S CB 1.437 64.579 63.200 -0.097 0.000 1.069 103 S HN -0.212 nan 8.310 nan 0.000 0.500 104 P HA 0.083 nan 4.420 nan 0.000 0.264 104 P C -0.513 176.848 177.300 0.102 0.000 1.179 104 P CA 0.089 63.210 63.100 0.034 0.000 0.763 104 P CB 0.213 31.926 31.700 0.021 0.000 0.806 105 Q N 2.617 122.487 119.800 0.118 0.000 3.247 105 Q HA 0.282 4.621 4.340 -0.000 0.000 0.326 105 Q C -0.120 175.974 176.000 0.155 0.000 1.402 105 Q CA 0.324 56.242 55.803 0.191 0.000 0.994 105 Q CB -0.436 28.366 28.738 0.106 0.000 1.647 105 Q HN 0.483 nan 8.270 nan 0.000 0.523 106 I N 0.010 120.729 120.570 0.248 0.000 2.582 106 I HA 0.648 4.818 4.170 -0.000 0.000 0.292 106 I C -0.436 175.818 176.117 0.230 0.000 1.066 106 I CA -0.980 60.407 61.300 0.145 0.000 1.053 106 I CB 2.143 40.197 38.000 0.090 0.000 1.241 106 I HN 0.139 nan 8.210 nan 0.000 0.421 107 A N 5.107 127.967 122.820 0.068 0.000 2.387 107 A HA 0.931 5.251 4.320 -0.000 0.000 0.303 107 A C -1.216 176.327 177.584 -0.068 0.000 1.145 107 A CA -0.622 51.445 52.037 0.050 0.000 0.801 107 A CB 1.876 20.818 19.000 -0.097 0.000 1.342 107 A HN 0.382 nan 8.150 nan 0.000 0.440 108 V N 0.748 120.590 119.914 -0.120 0.000 2.487 108 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 108 V C -0.613 175.314 176.094 -0.279 0.000 1.028 108 V CA -0.488 61.696 62.300 -0.194 0.000 0.860 108 V CB 1.414 33.169 31.823 -0.113 0.000 0.991 108 V HN 0.645 nan 8.190 nan 0.000 0.427 109 V N 3.567 123.217 119.914 -0.441 0.000 2.435 109 V HA 0.569 4.689 4.120 -0.000 0.000 0.290 109 V C 0.280 176.350 176.094 -0.040 0.000 1.030 109 V CA -0.338 61.770 62.300 -0.319 0.000 0.881 109 V CB 1.800 33.384 31.823 -0.398 0.000 0.983 109 V HN 0.919 nan 8.190 nan 0.000 0.445 110 T N 2.054 116.568 114.554 -0.065 0.000 2.925 110 T HA 0.316 4.666 4.350 -0.000 0.000 0.285 110 T C 1.200 175.477 174.700 -0.705 0.000 1.021 110 T CA -0.085 61.931 62.100 -0.141 0.000 1.042 110 T CB 1.124 69.895 68.868 -0.162 0.000 1.037 110 T HN 0.994 nan 8.240 nan 0.000 0.481 111 H N 0.881 119.139 119.070 -1.353 0.000 2.496 111 H HA -0.139 4.417 4.556 -0.000 0.000 0.296 111 H C 1.392 176.158 175.328 -0.938 0.000 1.107 111 H CA 1.820 56.633 56.048 -2.058 0.000 1.263 111 H CB -0.094 28.817 29.762 -1.418 0.000 1.369 111 H HN 0.584 nan 8.280 nan 0.000 0.541 112 D N -0.036 119.728 120.400 -1.059 0.000 2.328 112 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 112 D C 1.596 177.676 176.300 -0.365 0.000 1.066 112 D CA 0.538 54.154 54.000 -0.638 0.000 0.861 112 D CB -0.340 40.105 40.800 -0.592 0.000 0.912 112 D HN 0.694 nan 8.370 nan 0.000 0.521 113 G N 0.795 109.395 108.800 -0.334 0.000 2.159 113 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.256 113 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.256 113 G C 0.300 175.092 174.900 -0.180 0.000 0.977 113 G CA 0.402 45.410 45.100 -0.152 0.000 0.652 113 G HN 0.737 nan 8.290 nan 0.000 0.531 114 S N -0.616 114.935 115.700 -0.249 0.000 2.528 114 S HA 0.679 5.149 4.470 -0.000 0.000 0.277 114 S C 0.051 174.444 174.600 -0.345 0.000 1.297 114 S CA -0.160 57.878 58.200 -0.270 0.000 1.052 114 S CB 2.560 65.617 63.200 -0.238 0.000 0.917 114 S HN 1.124 nan 8.310 nan 0.000 0.492 115 V N 4.533 124.108 119.914 -0.564 0.000 2.604 115 V HA 0.615 4.735 4.120 -0.000 0.000 0.305 115 V C -0.173 175.471 176.094 -0.750 0.000 1.043 115 V CA -0.773 61.084 62.300 -0.739 0.000 0.888 115 V CB 1.641 32.756 31.823 -1.181 0.000 0.995 115 V HN 1.044 nan 8.190 nan 0.000 0.429 116 M N 5.388 124.718 119.600 -0.449 0.000 2.393 116 M HA 0.726 5.206 4.480 -0.000 0.000 0.299 116 M C -2.577 173.689 176.300 -0.056 0.000 1.103 116 M CA -0.522 54.629 55.300 -0.250 0.000 0.910 116 M CB 2.283 34.795 32.600 -0.146 0.000 1.659 116 M HN 0.692 nan 8.290 nan 0.000 0.445 117 F N 6.525 126.389 119.950 -0.144 0.000 2.585 117 F HA 0.587 5.114 4.527 -0.000 0.000 0.319 117 F C -1.903 173.901 175.800 0.007 0.000 1.165 117 F CA -1.099 56.880 58.000 -0.035 0.000 0.949 117 F CB 1.340 40.393 39.000 0.088 0.000 1.218 117 F HN 0.516 nan 8.300 nan 0.000 0.453 118 I N 8.181 128.520 120.570 -0.386 0.000 2.555 118 I HA 0.285 4.454 4.170 -0.000 0.000 0.275 118 I C -2.505 173.311 176.117 -0.502 0.000 1.082 118 I CA -1.719 59.360 61.300 -0.370 0.000 1.167 118 I CB 1.111 39.013 38.000 -0.164 0.000 1.312 118 I HN 0.300 nan 8.210 nan 0.000 0.493 119 P HA 0.213 nan 4.420 nan 0.000 0.276 119 P C -0.206 177.024 177.300 -0.116 0.000 1.243 119 P CA -0.086 62.767 63.100 -0.412 0.000 0.768 119 P CB 1.352 32.817 31.700 -0.392 0.000 0.856 120 A N 4.627 127.401 122.820 -0.076 0.000 2.366 120 A HA 0.374 4.694 4.320 -0.000 0.000 0.272 120 A C 0.077 177.612 177.584 -0.082 0.000 1.135 120 A CA -0.076 51.959 52.037 -0.003 0.000 0.804 120 A CB 0.045 19.033 19.000 -0.019 0.000 1.064 120 A HN 0.594 nan 8.150 nan 0.000 0.499 121 Q N 0.854 120.526 119.800 -0.214 0.000 2.379 121 Q HA 0.449 4.789 4.340 -0.000 0.000 0.278 121 Q C -0.699 175.033 176.000 -0.447 0.000 1.068 121 Q CA -0.797 54.833 55.803 -0.289 0.000 0.816 121 Q CB 2.661 31.262 28.738 -0.227 0.000 1.387 121 Q HN 0.761 nan 8.270 nan 0.000 0.413 122 R N 2.061 122.415 120.500 -0.243 0.000 2.207 122 R HA 0.465 4.805 4.340 -0.000 0.000 0.334 122 R C -1.531 174.706 176.300 -0.106 0.000 1.013 122 R CA -0.443 55.545 56.100 -0.187 0.000 0.858 122 R CB 0.566 30.814 30.300 -0.087 0.000 1.094 122 R HN 0.616 nan 8.270 nan 0.000 0.457 123 L N 2.661 123.848 121.223 -0.059 0.000 2.334 123 L HA 0.452 4.792 4.340 -0.000 0.000 0.276 123 L C -1.053 175.912 176.870 0.158 0.000 1.014 123 L CA -0.063 54.834 54.840 0.095 0.000 0.815 123 L CB 2.326 44.533 42.059 0.245 0.000 1.268 123 L HN 0.480 nan 8.230 nan 0.000 0.428 124 S N 5.084 120.880 115.700 0.160 0.000 2.433 124 S HA 0.696 5.166 4.470 -0.000 0.000 0.310 124 S C -0.833 173.932 174.600 0.275 0.000 1.097 124 S CA -0.405 57.913 58.200 0.196 0.000 1.103 124 S CB 0.484 63.739 63.200 0.091 0.000 0.992 124 S HN 0.522 nan 8.310 nan 0.000 0.469 125 F N -0.042 119.908 119.950 -0.000 0.000 2.620 125 F HA 0.701 5.228 4.527 -0.000 0.000 0.320 125 F C -0.618 175.177 175.800 -0.009 0.000 1.069 125 F CA -1.770 56.222 58.000 -0.014 0.000 0.953 125 F CB 0.994 39.975 39.000 -0.031 0.000 1.322 125 F HN 0.239 nan 8.300 nan 0.000 0.479 126 M N 3.251 122.791 119.600 -0.101 0.000 2.356 126 M HA 0.254 4.734 4.480 -0.000 0.000 0.348 126 M C -0.736 175.321 176.300 -0.404 0.000 1.595 126 M CA 0.394 55.581 55.300 -0.189 0.000 1.095 126 M CB 0.150 32.727 32.600 -0.038 0.000 1.963 126 M HN 0.680 nan 8.290 nan 0.000 0.459 127 c N 4.184 122.514 118.600 -0.449 0.000 2.924 127 c HA 0.299 4.869 4.570 -0.000 0.000 0.400 127 c C -1.365 172.604 174.090 -0.202 0.000 1.032 127 c CA -1.017 55.055 56.329 -0.429 0.000 1.236 127 c CB 0.971 42.946 42.510 -0.893 0.000 1.660 127 c HN 0.883 nan 8.230 nan 0.000 0.510 128 D N 6.818 127.160 120.400 -0.098 0.000 2.380 128 D HA 0.430 5.070 4.640 -0.000 0.000 0.230 128 D C -1.121 175.149 176.300 -0.050 0.000 1.154 128 D CA -1.765 52.197 54.000 -0.064 0.000 0.859 128 D CB 1.492 42.262 40.800 -0.050 0.000 1.045 128 D HN 0.489 nan 8.370 nan 0.000 0.495 129 P HA 0.012 nan 4.420 nan 0.000 0.245 129 P C -0.052 177.178 177.300 -0.117 0.000 1.212 129 P CA -0.086 62.974 63.100 -0.067 0.000 0.774 129 P CB -0.095 31.602 31.700 -0.005 0.000 0.999 130 T N 0.965 115.471 114.554 -0.081 0.000 2.800 130 T HA 0.271 4.621 4.350 -0.000 0.000 0.283 130 T C 1.487 176.121 174.700 -0.109 0.000 0.999 130 T CA 1.655 63.711 62.100 -0.073 0.000 1.176 130 T CB -0.335 68.502 68.868 -0.051 0.000 0.973 130 T HN 0.403 nan 8.240 nan 0.000 0.519 131 G N 2.326 111.066 108.800 -0.101 0.000 2.201 131 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.212 131 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.212 131 G C 1.038 175.845 174.900 -0.154 0.000 0.994 131 G CA 0.053 45.083 45.100 -0.116 0.000 0.644 131 G HN 0.659 nan 8.290 nan 0.000 0.508 132 V N 1.865 121.670 119.914 -0.182 0.000 2.828 132 V HA 0.026 4.146 4.120 -0.000 0.000 0.260 132 V C 1.546 177.617 176.094 -0.038 0.000 1.101 132 V CA 2.665 64.849 62.300 -0.195 0.000 1.123 132 V CB -0.089 31.656 31.823 -0.129 0.000 0.704 132 V HN 0.698 nan 8.190 nan 0.000 0.493 133 D N -0.752 119.635 120.400 -0.022 0.000 2.891 133 D HA 0.192 4.832 4.640 -0.000 0.000 0.312 133 D C 0.068 176.359 176.300 -0.014 0.000 1.354 133 D CA 0.255 54.259 54.000 0.005 0.000 0.838 133 D CB 0.201 41.014 40.800 0.022 0.000 1.117 133 D HN 0.485 nan 8.370 nan 0.000 0.473 134 S N -1.790 113.890 115.700 -0.032 0.000 2.599 134 S HA 0.361 4.831 4.470 -0.000 0.000 0.294 134 S C 0.904 175.487 174.600 -0.030 0.000 1.094 134 S CA -0.737 57.445 58.200 -0.030 0.000 0.931 134 S CB 2.694 65.870 63.200 -0.039 0.000 1.093 134 S HN -0.041 nan 8.310 nan 0.000 0.488 135 E N 0.724 120.912 120.200 -0.021 0.000 2.114 135 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 135 E C 1.358 177.943 176.600 -0.026 0.000 1.008 135 E CA 2.081 58.470 56.400 -0.017 0.000 0.810 135 E CB -0.145 29.548 29.700 -0.013 0.000 0.739 135 E HN 0.776 nan 8.360 nan 0.000 0.456 136 E N -0.547 119.632 120.200 -0.035 0.000 2.110 136 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 136 E C 1.049 177.607 176.600 -0.069 0.000 0.988 136 E CA 0.871 57.245 56.400 -0.044 0.000 0.804 136 E CB -0.283 29.390 29.700 -0.045 0.000 0.745 136 E HN 0.394 nan 8.360 nan 0.000 0.458 137 G N -0.235 108.507 108.800 -0.098 0.000 2.681 137 G HA2 0.033 3.993 3.960 -0.000 0.000 0.220 137 G HA3 0.033 3.993 3.960 -0.000 0.000 0.220 137 G C -0.329 174.418 174.900 -0.256 0.000 1.353 137 G CA -0.511 44.481 45.100 -0.181 0.000 0.872 137 G HN 0.654 nan 8.290 nan 0.000 0.557 138 A N -1.243 121.290 122.820 -0.477 0.000 2.350 138 A HA 1.004 5.324 4.320 -0.000 0.000 0.318 138 A C 0.211 177.606 177.584 -0.314 0.000 1.132 138 A CA 0.615 52.391 52.037 -0.435 0.000 0.811 138 A CB 1.658 20.323 19.000 -0.558 0.000 1.313 138 A HN 1.887 nan 8.150 nan 0.000 0.454 139 T N -0.416 114.080 114.554 -0.097 0.000 2.863 139 T HA 0.612 4.962 4.350 -0.000 0.000 0.285 139 T C -0.718 174.072 174.700 0.149 0.000 1.009 139 T CA -0.427 61.711 62.100 0.064 0.000 0.989 139 T CB 0.993 69.882 68.868 0.036 0.000 1.004 139 T HN 0.724 nan 8.240 nan 0.000 0.455 140 c N 1.696 120.452 118.600 0.261 0.000 3.090 140 c HA 0.959 5.529 4.570 -0.000 0.000 0.305 140 c C -0.158 174.080 174.090 0.247 0.000 1.292 140 c CA -0.595 55.889 56.329 0.259 0.000 1.482 140 c CB 1.394 44.110 42.510 0.344 0.000 1.897 140 c HN 1.174 nan 8.230 nan 0.000 0.469 141 A N 0.989 123.960 122.820 0.252 0.000 2.413 141 A HA 0.913 5.233 4.320 -0.000 0.000 0.307 141 A C -1.293 176.417 177.584 0.211 0.000 1.087 141 A CA -0.502 51.635 52.037 0.167 0.000 0.750 141 A CB 1.614 20.665 19.000 0.085 0.000 1.296 141 A HN 1.426 nan 8.150 nan 0.000 0.423 142 V N 1.996 121.888 119.914 -0.037 0.000 2.808 142 V HA 0.672 4.792 4.120 -0.000 0.000 0.308 142 V C -1.202 174.726 176.094 -0.277 0.000 1.099 142 V CA -0.759 61.408 62.300 -0.222 0.000 0.920 142 V CB 2.021 33.440 31.823 -0.674 0.000 1.014 142 V HN 0.993 nan 8.190 nan 0.000 0.425 143 K N 5.512 125.750 120.400 -0.270 0.000 2.207 143 K HA 0.709 5.029 4.320 -0.000 0.000 0.255 143 K C -1.584 174.825 176.600 -0.319 0.000 0.941 143 K CA -0.484 55.687 56.287 -0.193 0.000 0.825 143 K CB 2.038 34.457 32.500 -0.136 0.000 1.119 143 K HN 0.449 nan 8.250 nan 0.000 0.430 144 F N 0.732 120.700 119.950 0.029 0.000 2.449 144 F HA 0.585 5.112 4.527 -0.000 0.000 0.342 144 F C 0.581 176.489 175.800 0.180 0.000 1.127 144 F CA -0.334 57.764 58.000 0.163 0.000 0.975 144 F CB 2.431 41.565 39.000 0.224 0.000 1.146 144 F HN 0.829 nan 8.300 nan 0.000 0.444 145 G N 0.505 109.563 108.800 0.431 0.000 2.682 145 G HA2 0.394 4.354 3.960 -0.000 0.000 0.290 145 G HA3 0.394 4.354 3.960 -0.000 0.000 0.290 145 G C -1.392 173.786 174.900 0.464 0.000 1.425 145 G CA -0.944 44.379 45.100 0.372 0.000 0.807 145 G HN 0.497 nan 8.290 nan 0.000 0.482 146 S N -0.320 115.619 115.700 0.398 0.000 2.563 146 S HA 0.002 4.472 4.470 -0.000 0.000 0.294 146 S C 0.890 175.770 174.600 0.467 0.000 1.279 146 S CA -0.080 58.376 58.200 0.427 0.000 1.069 146 S CB 0.095 63.556 63.200 0.435 0.000 0.828 146 S HN 0.563 nan 8.310 nan 0.000 0.497 147 W N 5.162 126.569 121.300 0.180 0.000 2.640 147 W HA 0.052 4.712 4.660 -0.000 0.000 0.268 147 W C 0.861 177.364 176.519 -0.027 0.000 1.263 147 W CA 1.084 58.428 57.345 -0.001 0.000 1.344 147 W CB 0.135 29.523 29.460 -0.121 0.000 1.093 147 W HN 0.687 nan 8.180 nan 0.000 0.603 148 V N -2.730 117.260 119.914 0.125 0.000 3.539 148 V HA 0.240 4.360 4.120 -0.000 0.000 0.262 148 V C -0.290 175.758 176.094 -0.075 0.000 1.381 148 V CA -0.060 62.200 62.300 -0.067 0.000 1.060 148 V CB -0.847 30.899 31.823 -0.128 0.000 0.842 148 V HN -0.117 nan 8.190 nan 0.000 0.445 149 Y N 2.908 123.379 120.300 0.285 0.000 2.320 149 Y HA 0.673 5.223 4.550 -0.000 0.000 0.334 149 Y C 1.286 177.170 175.900 -0.026 0.000 1.055 149 Y CA -0.044 58.148 58.100 0.154 0.000 1.143 149 Y CB 1.484 40.032 38.460 0.146 0.000 1.193 149 Y HN 0.291 nan 8.280 nan 0.000 0.477 150 S N 1.262 116.815 115.700 -0.245 0.000 2.549 150 S HA 0.277 4.747 4.470 -0.000 0.000 0.260 150 S C 1.627 175.925 174.600 -0.504 0.000 1.217 150 S CA -0.055 57.533 58.200 -1.020 0.000 1.001 150 S CB 0.179 62.845 63.200 -0.890 0.000 1.059 150 S HN 0.845 nan 8.310 nan 0.000 0.537 151 G N -0.649 107.787 108.800 -0.607 0.000 2.464 151 G HA2 0.071 4.031 3.960 -0.000 0.000 0.217 151 G HA3 0.071 4.031 3.960 -0.000 0.000 0.217 151 G C 0.785 175.551 174.900 -0.223 0.000 1.138 151 G CA 0.103 44.970 45.100 -0.389 0.000 0.793 151 G HN 0.542 nan 8.290 nan 0.000 0.539 152 F N 0.838 120.722 119.950 -0.110 0.000 2.558 152 F HA 0.233 4.760 4.527 0.000 0.000 0.298 152 F C 2.347 178.120 175.800 -0.045 0.000 1.119 152 F CA 0.482 58.446 58.000 -0.061 0.000 1.451 152 F CB 0.091 39.059 39.000 -0.053 0.000 1.091 152 F HN 0.164 nan 8.300 nan 0.000 0.563 153 E N -0.472 119.795 120.200 0.111 0.000 2.207 153 E HA 0.255 4.605 4.350 -0.000 0.000 0.197 153 E C 0.374 176.964 176.600 -0.018 0.000 0.914 153 E CA 0.443 56.876 56.400 0.055 0.000 0.914 153 E CB 0.662 30.454 29.700 0.153 0.000 0.893 153 E HN 0.055 nan 8.360 nan 0.000 0.479 154 I N 1.512 122.095 120.570 0.022 0.000 2.406 154 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 154 I C -0.961 175.178 176.117 0.036 0.000 0.999 154 I CA -0.769 60.551 61.300 0.034 0.000 1.124 154 I CB 1.631 39.701 38.000 0.117 0.000 1.289 154 I HN 0.017 nan 8.210 nan 0.000 0.441 155 D N 6.552 126.978 120.400 0.042 0.000 2.252 155 D HA 0.629 5.269 4.640 -0.000 0.000 0.245 155 D C -1.068 175.272 176.300 0.067 0.000 1.009 155 D CA -0.234 53.791 54.000 0.041 0.000 0.870 155 D CB 1.964 42.786 40.800 0.035 0.000 1.251 155 D HN 0.267 nan 8.370 nan 0.000 0.460 156 L N 2.257 123.519 121.223 0.064 0.000 2.342 156 L HA 0.570 4.910 4.340 -0.000 0.000 0.271 156 L C -0.169 176.738 176.870 0.061 0.000 1.008 156 L CA -0.795 54.092 54.840 0.079 0.000 0.818 156 L CB 1.871 43.988 42.059 0.096 0.000 1.296 156 L HN 0.331 nan 8.230 nan 0.000 0.427 157 K N 0.923 121.360 120.400 0.061 0.000 2.542 157 K HA 0.590 4.910 4.320 -0.000 0.000 0.259 157 K C -1.193 175.429 176.600 0.036 0.000 0.932 157 K CA -0.554 55.760 56.287 0.045 0.000 0.820 157 K CB 2.246 34.770 32.500 0.040 0.000 1.345 157 K HN 0.622 nan 8.250 nan 0.000 0.432 158 T N -0.348 114.223 114.554 0.030 0.000 2.943 158 T HA 0.271 4.621 4.350 -0.000 0.000 0.284 158 T C 0.252 174.958 174.700 0.010 0.000 1.015 158 T CA -0.627 61.483 62.100 0.017 0.000 1.042 158 T CB 1.370 70.255 68.868 0.027 0.000 1.055 158 T HN 0.521 nan 8.240 nan 0.000 0.500 159 D N 0.236 120.635 120.400 -0.001 0.000 2.213 159 D HA 0.125 4.765 4.640 -0.000 0.000 0.205 159 D C 0.764 177.065 176.300 0.003 0.000 0.961 159 D CA 1.077 55.076 54.000 -0.001 0.000 0.853 159 D CB 0.435 41.230 40.800 -0.008 0.000 0.967 159 D HN 0.692 nan 8.370 nan 0.000 0.496 160 T N -0.385 114.172 114.554 0.004 0.000 2.894 160 T HA 0.116 4.465 4.350 -0.000 0.000 0.309 160 T C -0.088 174.621 174.700 0.015 0.000 1.208 160 T CA -0.743 61.362 62.100 0.008 0.000 1.016 160 T CB 1.742 70.613 68.868 0.005 0.000 1.192 160 T HN -0.096 nan 8.240 nan 0.000 0.491 161 D N 1.704 122.114 120.400 0.016 0.000 2.224 161 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 161 D C 0.219 176.530 176.300 0.018 0.000 0.965 161 D CA 0.391 54.402 54.000 0.019 0.000 0.852 161 D CB 0.228 41.036 40.800 0.015 0.000 0.947 161 D HN 0.313 nan 8.370 nan 0.000 0.494 162 Q N 1.396 121.203 119.800 0.012 0.000 2.296 162 Q HA 0.227 4.567 4.340 -0.000 0.000 0.263 162 Q C -0.342 175.664 176.000 0.010 0.000 1.026 162 Q CA -0.324 55.483 55.803 0.008 0.000 0.912 162 Q CB 1.739 30.480 28.738 0.005 0.000 1.198 162 Q HN 0.059 nan 8.270 nan 0.000 0.407 163 V N 3.190 123.109 119.914 0.008 0.000 2.715 163 V HA -0.057 4.063 4.120 -0.000 0.000 0.299 163 V C 0.626 176.718 176.094 -0.003 0.000 1.054 163 V CA -0.206 62.101 62.300 0.013 0.000 1.077 163 V CB 1.032 32.853 31.823 -0.003 0.000 0.972 163 V HN 0.641 nan 8.190 nan 0.000 0.484 164 D N 4.383 124.776 120.400 -0.011 0.000 2.346 164 D HA 0.102 4.742 4.640 -0.000 0.000 0.260 164 D C 0.530 176.827 176.300 -0.005 0.000 1.252 164 D CA 0.248 54.237 54.000 -0.019 0.000 0.895 164 D CB 0.816 41.586 40.800 -0.050 0.000 1.097 164 D HN 0.465 nan 8.370 nan 0.000 0.489 165 L N 2.955 124.188 121.223 0.016 0.000 2.728 165 L HA 0.009 4.349 4.340 -0.000 0.000 0.238 165 L C 2.313 179.244 176.870 0.102 0.000 1.143 165 L CA -0.144 54.729 54.840 0.055 0.000 0.937 165 L CB -0.055 41.999 42.059 -0.008 0.000 1.225 165 L HN 0.312 nan 8.230 nan 0.000 0.507 166 S N -0.943 114.798 115.700 0.069 0.000 2.387 166 S HA -0.182 4.287 4.470 -0.000 0.000 0.230 166 S C 1.792 176.456 174.600 0.107 0.000 1.035 166 S CA 1.718 59.965 58.200 0.078 0.000 1.014 166 S CB -0.246 62.990 63.200 0.061 0.000 0.836 166 S HN 0.323 nan 8.310 nan 0.000 0.466 167 S N -0.242 115.524 115.700 0.109 0.000 2.540 167 S HA 0.328 4.798 4.470 -0.000 0.000 0.218 167 S C -0.049 174.640 174.600 0.148 0.000 0.977 167 S CA -0.705 57.568 58.200 0.122 0.000 0.918 167 S CB -0.306 62.969 63.200 0.125 0.000 0.806 167 S HN 0.633 nan 8.310 nan 0.000 0.496 168 Y N 2.727 123.066 120.300 0.065 0.000 2.712 168 Y HA 0.026 4.576 4.550 -0.000 0.000 0.333 168 Y C 0.141 176.144 175.900 0.172 0.000 1.225 168 Y CA -0.504 57.655 58.100 0.099 0.000 1.499 168 Y CB 0.116 38.619 38.460 0.072 0.000 1.288 168 Y HN 0.223 nan 8.280 nan 0.000 0.575 169 Y N 6.428 126.366 120.300 -0.603 0.000 2.721 169 Y HA 0.152 4.702 4.550 -0.000 0.000 0.329 169 Y C 0.930 176.745 175.900 -0.141 0.000 1.211 169 Y CA -0.538 57.363 58.100 -0.333 0.000 1.512 169 Y CB 0.497 38.738 38.460 -0.364 0.000 1.249 169 Y HN 0.825 nan 8.280 nan 0.000 0.549 170 A N 3.809 126.650 122.820 0.034 0.000 1.858 170 A HA -0.136 4.183 4.320 -0.000 0.000 0.216 170 A C 1.870 179.199 177.584 -0.424 0.000 1.190 170 A CA 1.846 53.815 52.037 -0.113 0.000 0.617 170 A CB -0.682 18.319 19.000 0.002 0.000 0.827 170 A HN 0.638 nan 8.150 nan 0.000 0.443 171 S N 0.154 115.239 115.700 -1.025 0.000 2.582 171 S HA 0.259 4.729 4.470 -0.000 0.000 0.249 171 S C 0.492 174.510 174.600 -0.970 0.000 1.072 171 S CA 0.160 57.863 58.200 -0.827 0.000 1.115 171 S CB -0.527 62.380 63.200 -0.488 0.000 0.790 171 S HN 0.592 nan 8.310 nan 0.000 0.459 172 S N 1.299 116.503 115.700 -0.826 0.000 2.585 172 S HA 0.194 4.664 4.470 -0.000 0.000 0.273 172 S C 1.461 175.958 174.600 -0.172 0.000 1.339 172 S CA -0.415 57.594 58.200 -0.318 0.000 1.028 172 S CB 0.521 63.638 63.200 -0.140 0.000 0.906 172 S HN 0.202 nan 8.310 nan 0.000 0.528 173 K N 1.821 122.114 120.400 -0.177 0.000 2.211 173 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 173 K C -0.452 175.779 176.600 -0.615 0.000 1.047 173 K CA 1.322 57.343 56.287 -0.444 0.000 0.935 173 K CB -0.343 31.753 32.500 -0.674 0.000 0.728 173 K HN 0.701 nan 8.250 nan 0.000 0.452 174 Y N 0.743 121.142 120.300 0.165 0.000 2.425 174 Y HA 0.206 4.756 4.550 -0.000 0.000 0.344 174 Y C 0.101 176.173 175.900 0.287 0.000 0.969 174 Y CA -1.609 56.636 58.100 0.243 0.000 1.052 174 Y CB 1.372 40.039 38.460 0.347 0.000 1.215 174 Y HN -0.029 nan 8.280 nan 0.000 0.451 175 E N 2.776 123.178 120.200 0.336 0.000 2.242 175 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 175 E C -0.942 175.724 176.600 0.109 0.000 1.002 175 E CA -0.751 55.776 56.400 0.213 0.000 0.841 175 E CB 1.345 31.119 29.700 0.122 0.000 1.109 175 E HN 0.382 nan 8.360 nan 0.000 0.394 176 I N 3.525 124.008 120.570 -0.145 0.000 2.428 176 I HA 0.035 4.205 4.170 -0.000 0.000 0.289 176 I C 0.928 177.013 176.117 -0.053 0.000 1.019 176 I CA -0.329 60.870 61.300 -0.168 0.000 1.351 176 I CB 0.903 38.633 38.000 -0.450 0.000 1.412 176 I HN 0.804 nan 8.210 nan 0.000 0.513 177 L N 3.970 125.197 121.223 0.006 0.000 2.609 177 L HA 0.142 4.481 4.340 -0.000 0.000 0.230 177 L C 0.434 177.302 176.870 -0.004 0.000 1.087 177 L CA 0.281 55.124 54.840 0.006 0.000 0.874 177 L CB 0.184 42.255 42.059 0.020 0.000 1.114 177 L HN 0.843 nan 8.230 nan 0.000 0.488 178 S N -0.711 114.986 115.700 -0.006 0.000 2.680 178 S HA 0.671 5.141 4.470 -0.000 0.000 0.284 178 S C -1.423 173.170 174.600 -0.012 0.000 1.055 178 S CA -0.293 57.900 58.200 -0.012 0.000 0.849 178 S CB 1.509 64.709 63.200 0.000 0.000 1.068 178 S HN 0.082 nan 8.310 nan 0.000 0.453 179 A N 1.839 124.645 122.820 -0.023 0.000 2.530 179 A HA 0.780 5.100 4.320 -0.000 0.000 0.279 179 A C -0.266 177.307 177.584 -0.019 0.000 1.109 179 A CA -0.158 51.861 52.037 -0.030 0.000 0.763 179 A CB 0.924 19.888 19.000 -0.060 0.000 1.257 179 A HN 1.869 nan 8.150 nan 0.000 0.424 180 T N 0.357 114.904 114.554 -0.011 0.000 2.807 180 T HA 0.629 4.978 4.350 -0.000 0.000 0.279 180 T C -0.412 174.291 174.700 0.005 0.000 0.993 180 T CA -0.684 61.417 62.100 0.001 0.000 0.970 180 T CB 1.280 70.153 68.868 0.007 0.000 0.950 180 T HN 0.754 nan 8.240 nan 0.000 0.441 181 Q N 1.720 121.537 119.800 0.028 0.000 2.340 181 Q HA 0.579 4.919 4.340 -0.000 0.000 0.259 181 Q C -1.084 174.950 176.000 0.057 0.000 0.964 181 Q CA -0.819 55.022 55.803 0.063 0.000 0.900 181 Q CB 0.783 29.604 28.738 0.138 0.000 1.228 181 Q HN 0.728 nan 8.270 nan 0.000 0.449 182 T N 0.690 115.277 114.554 0.055 0.000 2.881 182 T HA 0.406 4.755 4.350 -0.000 0.000 0.290 182 T C -0.516 174.212 174.700 0.048 0.000 1.000 182 T CA -0.974 61.151 62.100 0.042 0.000 0.978 182 T CB 1.956 70.839 68.868 0.026 0.000 0.997 182 T HN 0.640 nan 8.240 nan 0.000 0.443 183 R N 2.045 122.571 120.500 0.043 0.000 2.490 183 R HA 0.422 4.762 4.340 -0.000 0.000 0.280 183 R C -0.843 175.471 176.300 0.022 0.000 1.077 183 R CA -0.052 56.073 56.100 0.041 0.000 1.065 183 R CB 0.631 30.953 30.300 0.038 0.000 1.003 183 R HN 0.781 nan 8.270 nan 0.000 0.470 184 Q N 1.446 121.254 119.800 0.014 0.000 2.462 184 Q HA 0.425 4.765 4.340 -0.000 0.000 0.285 184 Q C -1.647 174.339 176.000 -0.024 0.000 1.035 184 Q CA -0.839 54.959 55.803 -0.007 0.000 0.799 184 Q CB 3.076 31.803 28.738 -0.017 0.000 1.452 184 Q HN 0.420 nan 8.270 nan 0.000 0.404 185 V N 1.848 121.738 119.914 -0.039 0.000 2.448 185 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 185 V C -0.755 175.279 176.094 -0.100 0.000 1.025 185 V CA -0.519 61.738 62.300 -0.071 0.000 0.859 185 V CB 1.700 33.483 31.823 -0.067 0.000 0.988 185 V HN 0.664 nan 8.190 nan 0.000 0.431 186 Q N 2.456 122.148 119.800 -0.181 0.000 2.351 186 Q HA 0.545 4.885 4.340 -0.000 0.000 0.273 186 Q C -1.082 174.619 176.000 -0.499 0.000 1.077 186 Q CA -0.573 55.021 55.803 -0.349 0.000 0.843 186 Q CB 1.847 30.236 28.738 -0.582 0.000 1.367 186 Q HN 0.777 nan 8.270 nan 0.000 0.449 187 H N 1.061 119.839 119.070 -0.486 0.000 2.569 187 H HA 0.415 4.971 4.556 -0.000 0.000 0.357 187 H C -1.136 173.872 175.328 -0.534 0.000 1.153 187 H CA -0.330 55.526 56.048 -0.321 0.000 1.193 187 H CB 1.212 30.889 29.762 -0.141 0.000 1.602 187 H HN 0.599 nan 8.280 nan 0.000 0.523 188 Y N -0.750 119.599 120.300 0.081 0.000 2.570 188 Y HA 0.086 4.636 4.550 -0.000 0.000 0.345 188 Y C 1.467 177.374 175.900 0.012 0.000 1.014 188 Y CA -0.829 57.269 58.100 -0.002 0.000 1.063 188 Y CB 1.605 39.986 38.460 -0.132 0.000 1.272 188 Y HN 0.520 nan 8.280 nan 0.000 0.477 189 S N -0.406 115.389 115.700 0.159 0.000 2.500 189 S HA -0.194 4.276 4.470 -0.000 0.000 0.239 189 S C 1.702 176.343 174.600 0.068 0.000 0.989 189 S CA 1.421 59.674 58.200 0.088 0.000 0.951 189 S CB -0.629 62.609 63.200 0.063 0.000 0.759 189 S HN 0.881 nan 8.310 nan 0.000 0.523 190 C N -0.362 118.973 119.300 0.059 0.000 2.485 190 C HA 0.366 4.826 4.460 -0.000 0.000 0.278 190 C C 0.928 175.945 174.990 0.045 0.000 1.356 190 C CA -1.225 57.799 59.018 0.010 0.000 1.747 190 C CB -1.416 26.272 27.740 -0.088 0.000 2.001 190 C HN 0.502 nan 8.230 nan 0.000 0.501 191 C N -0.031 119.329 119.300 0.100 0.000 2.782 191 C HA 0.467 4.927 4.460 -0.000 0.000 0.328 191 C C -1.513 173.588 174.990 0.185 0.000 1.145 191 C CA -0.561 58.545 59.018 0.147 0.000 1.358 191 C CB 1.086 28.959 27.740 0.222 0.000 1.841 191 C HN 0.163 nan 8.230 nan 0.000 0.477 192 P HA -0.107 nan 4.420 nan 0.000 0.216 192 P C 0.400 177.829 177.300 0.214 0.000 1.150 192 P CA 1.530 64.731 63.100 0.169 0.000 0.837 192 P CB 0.149 31.934 31.700 0.142 0.000 0.786 193 E N 0.183 120.484 120.200 0.168 0.000 2.283 193 E HA 0.269 4.619 4.350 -0.000 0.000 0.267 193 E C -2.523 173.980 176.600 -0.163 0.000 1.045 193 E CA -2.962 53.447 56.400 0.015 0.000 0.884 193 E CB -0.661 28.993 29.700 -0.077 0.000 1.106 193 E HN 0.096 nan 8.360 nan 0.000 0.408 194 P HA 0.130 nan 4.420 nan 0.000 0.272 194 P C -1.098 175.893 177.300 -0.516 0.000 1.230 194 P CA -0.059 62.590 63.100 -0.750 0.000 0.788 194 P CB 0.241 31.523 31.700 -0.697 0.000 0.949 195 Y N 0.441 120.564 120.300 -0.296 0.000 2.346 195 Y HA 0.305 4.855 4.550 0.000 0.000 0.332 195 Y C 0.585 176.439 175.900 -0.076 0.000 0.985 195 Y CA -0.986 57.063 58.100 -0.085 0.000 1.112 195 Y CB 1.468 40.010 38.460 0.137 0.000 1.170 195 Y HN 0.124 nan 8.280 nan 0.000 0.447 196 I N 3.133 123.729 120.570 0.042 0.000 2.519 196 I HA 0.297 4.466 4.170 -0.000 0.000 0.287 196 I C -0.460 175.708 176.117 0.086 0.000 1.047 196 I CA -0.351 60.971 61.300 0.037 0.000 1.381 196 I CB 0.852 38.863 38.000 0.019 0.000 1.417 196 I HN 0.668 nan 8.210 nan 0.000 0.540 197 D N 3.547 123.974 120.400 0.045 0.000 2.661 197 D HA 0.539 5.178 4.640 -0.000 0.000 0.228 197 D C -1.219 175.129 176.300 0.080 0.000 1.183 197 D CA -0.663 53.366 54.000 0.048 0.000 0.844 197 D CB 2.043 42.782 40.800 -0.101 0.000 1.555 197 D HN 0.176 nan 8.370 nan 0.000 0.453 198 V N 1.437 121.446 119.914 0.159 0.000 2.347 198 V HA 0.421 4.541 4.120 -0.000 0.000 0.280 198 V C -0.315 175.889 176.094 0.183 0.000 1.021 198 V CA -0.824 61.581 62.300 0.174 0.000 0.847 198 V CB 0.786 32.749 31.823 0.233 0.000 0.990 198 V HN 0.627 nan 8.190 nan 0.000 0.444 199 N N 4.030 122.784 118.700 0.090 0.000 2.419 199 N HA 0.396 5.136 4.740 -0.000 0.000 0.264 199 N C -0.912 174.612 175.510 0.023 0.000 1.031 199 N CA -0.415 52.661 53.050 0.043 0.000 0.951 199 N CB 1.278 39.772 38.487 0.011 0.000 1.101 199 N HN 0.569 nan 8.380 nan 0.000 0.488 200 L N 5.291 126.500 121.223 -0.025 0.000 2.264 200 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 200 L C -1.280 175.550 176.870 -0.066 0.000 1.044 200 L CA -0.637 54.139 54.840 -0.107 0.000 0.807 200 L CB 1.003 42.889 42.059 -0.288 0.000 1.192 200 L HN 0.331 nan 8.230 nan 0.000 0.425 201 V N 5.722 125.617 119.914 -0.032 0.000 2.407 201 V HA 0.549 4.669 4.120 -0.000 0.000 0.291 201 V C -0.394 175.715 176.094 0.026 0.000 1.018 201 V CA -0.760 61.549 62.300 0.016 0.000 0.842 201 V CB 1.466 33.302 31.823 0.023 0.000 0.996 201 V HN 0.466 nan 8.190 nan 0.000 0.426 202 V N 4.240 124.199 119.914 0.076 0.000 2.407 202 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 202 V C -0.047 176.195 176.094 0.247 0.000 1.018 202 V CA -0.809 61.550 62.300 0.098 0.000 0.842 202 V CB 1.646 33.492 31.823 0.039 0.000 0.996 202 V HN 0.841 nan 8.190 nan 0.000 0.426 203 K N 5.191 125.705 120.400 0.192 0.000 2.213 203 K HA 0.742 5.062 4.320 -0.000 0.000 0.270 203 K C -1.063 175.700 176.600 0.271 0.000 1.002 203 K CA -0.381 56.023 56.287 0.196 0.000 0.868 203 K CB 1.064 33.605 32.500 0.069 0.000 1.093 203 K HN 0.675 nan 8.250 nan 0.000 0.454 204 F N 0.830 120.770 119.950 -0.016 0.000 2.645 204 F HA 0.645 5.172 4.527 -0.000 0.000 0.310 204 F C -1.112 174.708 175.800 0.033 0.000 1.102 204 F CA -1.320 56.681 58.000 0.002 0.000 0.952 204 F CB 1.239 40.236 39.000 -0.004 0.000 1.326 204 F HN 0.434 nan 8.300 nan 0.000 0.456 205 R N -0.018 120.573 120.500 0.151 0.000 2.764 205 R HA 0.485 4.825 4.340 -0.000 0.000 0.270 205 R C -1.675 174.830 176.300 0.342 0.000 1.014 205 R CA -1.167 55.001 56.100 0.113 0.000 0.904 205 R CB 1.582 31.891 30.300 0.015 0.000 1.236 205 R HN 0.710 nan 8.270 nan 0.000 0.466 206 E N 1.569 121.952 120.200 0.305 0.000 2.417 206 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 206 E C -0.338 176.307 176.600 0.074 0.000 1.000 206 E CA 0.039 56.546 56.400 0.178 0.000 0.919 206 E CB 0.750 30.509 29.700 0.100 0.000 0.955 206 E HN 0.208 nan 8.360 nan 0.000 0.455 207 R N 2.930 123.440 120.500 0.018 0.000 2.756 207 R HA 0.000 4.340 4.340 -0.000 0.000 0.264 207 R C 0.262 176.558 176.300 -0.007 0.000 1.026 207 R CA 0.036 56.141 56.100 0.009 0.000 1.121 207 R CB 0.446 30.732 30.300 -0.023 0.000 0.999 207 R HN 0.523 nan 8.270 nan 0.000 0.449 208 R N 0.000 120.499 120.500 -0.001 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535