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 2gjz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKINRVEA EDLGVYYcFQ GSHLPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 L N 2.029 123.246 121.223 -0.010 0.000 2.371 2 L HA 0.444 4.684 4.340 -0.168 0.000 0.262 2 L C -0.829 176.028 176.870 -0.022 0.000 1.054 2 L CA -1.033 53.797 54.840 -0.016 0.000 0.924 2 L CB 0.852 42.896 42.059 -0.025 0.000 1.295 2 L HN -0.034 nan 8.230 nan 0.000 0.441 3 V N 4.911 124.824 119.914 -0.001 0.000 2.508 3 V HA 0.219 4.239 4.120 -0.168 0.000 0.281 3 V C 0.538 176.642 176.094 0.016 0.000 1.041 3 V CA -0.098 62.209 62.300 0.012 0.000 1.016 3 V CB 1.125 32.962 31.823 0.023 0.000 0.984 3 V HN 0.582 nan 8.190 nan 0.000 0.478 4 M N 5.003 124.615 119.600 0.020 0.000 2.129 4 M HA 0.341 4.721 4.480 -0.168 0.000 0.348 4 M C 0.077 176.418 176.300 0.068 0.000 1.116 4 M CA -0.222 55.097 55.300 0.031 0.000 1.022 4 M CB 1.217 33.816 32.600 -0.002 0.000 1.599 4 M HN 0.739 nan 8.290 nan 0.000 0.449 5 T N 1.274 115.875 114.554 0.078 0.000 2.756 5 T HA 0.550 4.799 4.350 -0.168 0.000 0.290 5 T C -0.086 174.681 174.700 0.112 0.000 0.985 5 T CA -0.828 61.325 62.100 0.088 0.000 0.955 5 T CB 1.394 70.304 68.868 0.071 0.000 0.930 5 T HN 0.581 nan 8.240 nan 0.000 0.451 6 Q N 2.174 122.050 119.800 0.126 0.000 2.235 6 Q HA 0.583 4.822 4.340 -0.168 0.000 0.250 6 Q C -0.003 176.072 176.000 0.124 0.000 0.909 6 Q CA -0.676 55.222 55.803 0.158 0.000 0.910 6 Q CB 1.491 30.340 28.738 0.184 0.000 1.223 6 Q HN 0.921 nan 8.270 nan 0.000 0.432 7 T N -0.759 113.872 114.554 0.130 0.000 2.909 7 T HA 0.651 4.900 4.350 -0.168 0.000 0.299 7 T C -2.712 172.037 174.700 0.083 0.000 1.073 7 T CA -1.988 60.165 62.100 0.088 0.000 0.999 7 T CB 1.876 70.784 68.868 0.067 0.000 1.098 7 T HN 0.278 nan 8.240 nan 0.000 0.477 8 P HA 0.393 nan 4.420 nan 0.000 0.282 8 P C 0.868 178.192 177.300 0.040 0.000 1.287 8 P CA -0.868 62.255 63.100 0.037 0.000 0.792 8 P CB 1.071 32.783 31.700 0.020 0.000 1.163 9 L N -1.096 120.141 121.223 0.024 0.000 2.109 9 L HA -0.003 4.237 4.340 -0.168 0.000 0.207 9 L C 1.461 178.339 176.870 0.014 0.000 1.086 9 L CA 1.505 56.355 54.840 0.017 0.000 0.760 9 L CB -0.499 41.560 42.059 -0.001 0.000 0.910 9 L HN 0.395 nan 8.230 nan 0.000 0.437 10 S N -0.196 115.510 115.700 0.009 0.000 2.672 10 S HA 0.492 4.861 4.470 -0.168 0.000 0.291 10 S C -1.139 173.478 174.600 0.028 0.000 1.145 10 S CA -0.667 57.544 58.200 0.019 0.000 1.013 10 S CB 1.602 64.797 63.200 -0.008 0.000 1.017 10 S HN 0.058 nan 8.310 nan 0.000 0.487 11 L N 7.256 128.507 121.223 0.047 0.000 2.301 11 L HA 0.640 4.879 4.340 -0.168 0.000 0.278 11 L C -2.459 174.450 176.870 0.065 0.000 1.022 11 L CA -1.809 53.055 54.840 0.040 0.000 0.854 11 L CB 1.526 43.594 42.059 0.014 0.000 1.226 11 L HN 0.433 nan 8.230 nan 0.000 0.429 12 P HA 0.177 nan 4.420 nan 0.000 0.276 12 P C -1.112 176.233 177.300 0.075 0.000 1.235 12 P CA -0.025 63.149 63.100 0.123 0.000 0.772 12 P CB 1.886 33.694 31.700 0.180 0.000 0.871 13 V N 2.911 122.862 119.914 0.061 0.000 2.888 13 V HA 0.316 4.336 4.120 -0.168 0.000 0.309 13 V C -0.298 175.804 176.094 0.014 0.000 1.114 13 V CA -0.554 61.760 62.300 0.023 0.000 0.940 13 V CB 2.544 34.364 31.823 -0.005 0.000 1.021 13 V HN 0.507 nan 8.190 nan 0.000 0.426 14 S N 4.921 120.620 115.700 -0.001 0.000 2.580 14 S HA 0.485 4.854 4.470 -0.168 0.000 0.274 14 S C -0.207 174.382 174.600 -0.019 0.000 1.329 14 S CA -0.266 57.927 58.200 -0.012 0.000 1.036 14 S CB 1.063 64.255 63.200 -0.014 0.000 0.919 14 S HN 0.658 nan 8.310 nan 0.000 0.515 15 L N 2.917 124.128 121.223 -0.020 0.000 2.477 15 L HA 0.373 4.613 4.340 -0.168 0.000 0.272 15 L C 1.290 178.145 176.870 -0.025 0.000 1.157 15 L CA 1.000 55.828 54.840 -0.020 0.000 0.889 15 L CB -0.069 41.979 42.059 -0.017 0.000 1.158 15 L HN 1.029 nan 8.230 nan 0.000 0.473 16 G N 2.102 110.882 108.800 -0.033 0.000 2.195 16 G HA2 -0.257 3.603 3.960 -0.168 0.000 0.246 16 G HA3 -0.257 3.603 3.960 -0.168 0.000 0.246 16 G C 0.227 175.099 174.900 -0.047 0.000 0.984 16 G CA 0.109 45.185 45.100 -0.039 0.000 0.633 16 G HN 0.603 nan 8.290 nan 0.000 0.525 17 D N -0.113 120.259 120.400 -0.047 0.000 2.425 17 D HA 0.525 5.064 4.640 -0.168 0.000 0.274 17 D C 0.640 176.895 176.300 -0.075 0.000 1.242 17 D CA 0.003 53.972 54.000 -0.051 0.000 1.060 17 D CB 0.272 41.049 40.800 -0.038 0.000 1.112 17 D HN 0.272 nan 8.370 nan 0.000 0.561 18 Q N -0.244 119.510 119.800 -0.076 0.000 2.312 18 Q HA 0.632 4.872 4.340 -0.168 0.000 0.263 18 Q C -1.702 174.235 176.000 -0.104 0.000 0.995 18 Q CA -0.861 54.880 55.803 -0.103 0.000 0.853 18 Q CB 1.653 30.335 28.738 -0.092 0.000 1.300 18 Q HN 0.436 nan 8.270 nan 0.000 0.448 19 A N 2.375 125.108 122.820 -0.145 0.000 2.350 19 A HA 0.670 4.889 4.320 -0.168 0.000 0.324 19 A C -1.063 176.412 177.584 -0.182 0.000 1.118 19 A CA -0.507 51.440 52.037 -0.150 0.000 0.783 19 A CB 1.982 20.877 19.000 -0.175 0.000 1.236 19 A HN 0.540 nan 8.150 nan 0.000 0.457 20 S N 1.686 117.296 115.700 -0.150 0.000 2.733 20 S HA 0.657 5.026 4.470 -0.168 0.000 0.294 20 S C -1.103 173.419 174.600 -0.130 0.000 1.149 20 S CA -0.408 57.704 58.200 -0.147 0.000 1.034 20 S CB 0.080 63.224 63.200 -0.094 0.000 1.015 20 S HN 0.524 nan 8.310 nan 0.000 0.486 21 I N 4.190 124.650 120.570 -0.184 0.000 2.436 21 I HA 0.444 4.513 4.170 -0.168 0.000 0.289 21 I C 0.070 176.194 176.117 0.012 0.000 1.010 21 I CA -0.519 60.713 61.300 -0.113 0.000 1.098 21 I CB 2.269 40.130 38.000 -0.232 0.000 1.266 21 I HN 0.657 nan 8.210 nan 0.000 0.434 22 S N 4.486 120.280 115.700 0.156 0.000 2.578 22 S HA 0.707 5.076 4.470 -0.168 0.000 0.301 22 S C -0.824 174.010 174.600 0.391 0.000 1.091 22 S CA -0.748 57.617 58.200 0.275 0.000 1.032 22 S CB 2.103 65.397 63.200 0.156 0.000 1.064 22 S HN 0.729 nan 8.310 nan 0.000 0.508 23 c N 2.223 121.087 118.600 0.440 0.000 2.535 23 c HA 0.719 5.188 4.570 -0.168 0.000 0.319 23 c C -0.833 173.442 174.090 0.309 0.000 1.171 23 c CA -0.421 56.104 56.329 0.327 0.000 1.394 23 c CB 0.616 43.234 42.510 0.180 0.000 1.990 23 c HN 1.044 nan 8.230 nan 0.000 0.466 24 R N 3.509 124.131 120.500 0.204 0.000 2.599 24 R HA 0.603 4.843 4.340 -0.168 0.000 0.295 24 R C -0.430 175.957 176.300 0.145 0.000 0.963 24 R CA -0.191 56.010 56.100 0.168 0.000 0.883 24 R CB 2.229 32.586 30.300 0.095 0.000 1.171 24 R HN 0.870 nan 8.270 nan 0.000 0.450 25 S N 0.052 115.851 115.700 0.165 0.000 2.541 25 S HA 0.091 4.460 4.470 -0.168 0.000 0.283 25 S C 1.098 175.737 174.600 0.064 0.000 1.196 25 S CA -0.736 57.528 58.200 0.107 0.000 1.062 25 S CB 1.805 65.087 63.200 0.136 0.000 1.009 25 S HN 0.689 nan 8.310 nan 0.000 0.502 26 S N 1.324 117.047 115.700 0.038 0.000 2.507 26 S HA -0.046 4.323 4.470 -0.168 0.000 0.235 26 S C 1.207 175.815 174.600 0.013 0.000 0.988 26 S CA 0.728 58.942 58.200 0.023 0.000 0.944 26 S CB -0.667 62.543 63.200 0.017 0.000 0.762 26 S HN 1.164 nan 8.310 nan 0.000 0.526 27 S N 0.686 116.411 115.700 0.041 0.000 2.546 27 S HA 0.055 4.425 4.470 -0.168 0.000 0.282 27 S C 1.237 175.855 174.600 0.030 0.000 1.074 27 S CA 0.179 58.395 58.200 0.027 0.000 1.254 27 S CB -0.768 62.444 63.200 0.019 0.000 1.103 27 S HN 0.529 nan 8.310 nan 0.000 0.589 28 N N 3.028 121.755 118.700 0.046 0.000 2.094 28 N HA 0.197 4.837 4.740 -0.168 0.000 0.191 28 N C 1.538 177.065 175.510 0.029 0.000 1.023 28 N CA 2.394 55.469 53.050 0.042 0.000 0.857 28 N CB -0.917 37.605 38.487 0.058 0.000 1.013 28 N HN 0.815 nan 8.380 nan 0.000 0.426 29 G N -1.595 107.220 108.800 0.026 0.000 3.211 29 G HA2 -0.170 3.689 3.960 -0.168 0.000 0.202 29 G HA3 -0.170 3.689 3.960 -0.168 0.000 0.202 29 G C -0.424 174.470 174.900 -0.011 0.000 1.035 29 G CA -0.245 44.860 45.100 0.009 0.000 0.846 29 G HN 0.419 nan 8.290 nan 0.000 0.464 30 N N 0.749 119.435 118.700 -0.023 0.000 2.415 30 N HA 0.501 5.141 4.740 -0.168 0.000 0.248 30 N C -0.182 175.235 175.510 -0.155 0.000 1.271 30 N CA 1.324 54.295 53.050 -0.132 0.000 0.913 30 N CB 1.223 39.609 38.487 -0.169 0.000 1.129 30 N HN 0.251 nan 8.380 nan 0.000 0.444 31 T N 0.970 115.333 114.554 -0.318 0.000 3.170 31 T HA 0.310 4.560 4.350 -0.168 0.000 0.315 31 T C -1.756 172.755 174.700 -0.316 0.000 0.967 31 T CA -0.543 61.446 62.100 -0.185 0.000 1.024 31 T CB -0.213 68.657 68.868 0.003 0.000 1.018 31 T HN 0.336 nan 8.240 nan 0.000 0.449 32 Y N 5.053 125.330 120.300 -0.039 0.000 2.751 32 Y HA 0.609 5.058 4.550 -0.168 0.000 0.333 32 Y C -0.026 175.783 175.900 -0.151 0.000 1.122 32 Y CA -0.857 57.210 58.100 -0.054 0.000 1.367 32 Y CB 0.745 39.190 38.460 -0.026 0.000 1.242 32 Y HN 0.548 nan 8.280 nan 0.000 0.505 33 L N 3.217 124.376 121.223 -0.107 0.000 2.381 33 L HA 0.598 4.837 4.340 -0.168 0.000 0.274 33 L C -1.120 175.654 176.870 -0.160 0.000 0.988 33 L CA -0.375 54.292 54.840 -0.288 0.000 0.824 33 L CB 1.647 43.294 42.059 -0.686 0.000 1.263 33 L HN 0.435 nan 8.230 nan 0.000 0.410 34 E N 3.352 123.486 120.200 -0.110 0.000 2.288 34 E HA 0.437 4.687 4.350 -0.168 0.000 0.268 34 E C -1.926 174.585 176.600 -0.148 0.000 0.885 34 E CA -0.365 56.013 56.400 -0.037 0.000 0.767 34 E CB 1.651 31.410 29.700 0.099 0.000 1.220 34 E HN 0.431 nan 8.360 nan 0.000 0.427 35 W N 1.692 122.973 121.300 -0.032 0.000 2.417 35 W HA 0.403 4.962 4.660 -0.168 0.000 0.315 35 W C -0.881 175.593 176.519 -0.075 0.000 1.045 35 W CA -0.450 56.952 57.345 0.096 0.000 1.221 35 W CB 0.796 30.340 29.460 0.139 0.000 1.309 35 W HN 0.475 nan 8.180 nan 0.000 0.453 36 Y N 2.653 123.225 120.300 0.453 0.000 2.496 36 Y HA 0.623 5.073 4.550 -0.168 0.000 0.331 36 Y C -0.018 176.043 175.900 0.269 0.000 1.140 36 Y CA -1.260 57.017 58.100 0.295 0.000 1.166 36 Y CB 1.348 39.939 38.460 0.219 0.000 1.249 36 Y HN 0.142 nan 8.280 nan 0.000 0.479 37 L N 2.617 123.972 121.223 0.221 0.000 2.349 37 L HA 0.453 4.692 4.340 -0.168 0.000 0.278 37 L C -1.206 175.662 176.870 -0.004 0.000 0.996 37 L CA -0.634 54.155 54.840 -0.085 0.000 0.825 37 L CB 1.734 43.654 42.059 -0.231 0.000 1.243 37 L HN 0.697 nan 8.230 nan 0.000 0.412 38 Q N 4.880 124.676 119.800 -0.006 0.000 2.368 38 Q HA 0.335 4.574 4.340 -0.168 0.000 0.263 38 Q C -1.046 174.935 176.000 -0.032 0.000 1.009 38 Q CA -0.632 55.182 55.803 0.018 0.000 0.818 38 Q CB 1.513 30.310 28.738 0.099 0.000 1.239 38 Q HN 0.539 nan 8.270 nan 0.000 0.464 39 K N 3.997 124.381 120.400 -0.028 0.000 2.154 39 K HA 0.346 4.565 4.320 -0.168 0.000 0.264 39 K C -2.404 174.195 176.600 -0.002 0.000 1.008 39 K CA -1.841 54.435 56.287 -0.018 0.000 0.937 39 K CB 0.552 33.048 32.500 -0.006 0.000 1.002 39 K HN 0.423 nan 8.250 nan 0.000 0.469 40 P HA -0.093 nan 4.420 nan 0.000 0.260 40 P C 0.423 177.726 177.300 0.004 0.000 1.172 40 P CA 1.007 64.112 63.100 0.009 0.000 0.760 40 P CB 0.277 31.982 31.700 0.008 0.000 0.773 41 G N 1.570 110.372 108.800 0.004 0.000 2.155 41 G HA2 -0.230 3.630 3.960 -0.168 0.000 0.257 41 G HA3 -0.230 3.630 3.960 -0.168 0.000 0.257 41 G C 0.040 174.936 174.900 -0.006 0.000 0.983 41 G CA -0.189 44.910 45.100 -0.001 0.000 0.676 41 G HN 0.577 nan 8.290 nan 0.000 0.528 42 Q N -0.315 119.481 119.800 -0.007 0.000 2.378 42 Q HA 0.637 4.877 4.340 -0.168 0.000 0.276 42 Q C -0.159 175.829 176.000 -0.021 0.000 1.083 42 Q CA -0.612 55.185 55.803 -0.010 0.000 0.856 42 Q CB 1.778 30.513 28.738 -0.004 0.000 1.383 42 Q HN 0.221 nan 8.270 nan 0.000 0.458 43 S N 1.867 117.553 115.700 -0.023 0.000 2.592 43 S HA 0.334 4.703 4.470 -0.168 0.000 0.271 43 S C -2.199 172.385 174.600 -0.027 0.000 1.326 43 S CA -0.852 57.325 58.200 -0.040 0.000 1.024 43 S CB 0.202 63.381 63.200 -0.036 0.000 0.921 43 S HN 0.338 nan 8.310 nan 0.000 0.527 44 P HA 0.210 nan 4.420 nan 0.000 0.270 44 P C -0.717 176.628 177.300 0.074 0.000 1.223 44 P CA -0.341 62.759 63.100 -0.000 0.000 0.785 44 P CB 0.311 31.944 31.700 -0.112 0.000 0.923 45 K N 1.105 121.600 120.400 0.158 0.000 2.498 45 K HA 0.530 4.750 4.320 -0.168 0.000 0.254 45 K C -1.436 175.260 176.600 0.159 0.000 0.933 45 K CA -1.161 55.218 56.287 0.152 0.000 0.806 45 K CB 1.297 33.846 32.500 0.082 0.000 1.301 45 K HN 0.172 nan 8.250 nan 0.000 0.432 46 L N 4.241 125.469 121.223 0.007 0.000 2.360 46 L HA 0.197 4.436 4.340 -0.168 0.000 0.276 46 L C 0.082 176.873 176.870 -0.131 0.000 1.121 46 L CA 0.051 54.672 54.840 -0.365 0.000 0.845 46 L CB 0.322 41.993 42.059 -0.647 0.000 1.143 46 L HN 0.923 nan 8.230 nan 0.000 0.452 47 L N 5.011 126.156 121.223 -0.129 0.000 2.356 47 L HA 0.284 4.523 4.340 -0.168 0.000 0.193 47 L C -0.018 176.912 176.870 0.100 0.000 1.087 47 L CA 0.107 54.934 54.840 -0.023 0.000 0.817 47 L CB 0.078 42.086 42.059 -0.086 0.000 1.035 47 L HN 0.432 nan 8.230 nan 0.000 0.482 48 I N -0.429 120.209 120.570 0.113 0.000 2.498 48 I HA 0.125 4.195 4.170 -0.168 0.000 0.290 48 I C -0.008 176.191 176.117 0.137 0.000 1.032 48 I CA -0.462 60.939 61.300 0.167 0.000 1.073 48 I CB 1.539 39.706 38.000 0.279 0.000 1.251 48 I HN 0.192 nan 8.210 nan 0.000 0.426 49 Y N 3.408 123.741 120.300 0.056 0.000 2.483 49 Y HA 0.434 4.883 4.550 -0.168 0.000 0.258 49 Y C 0.763 176.692 175.900 0.048 0.000 1.083 49 Y CA -0.221 57.889 58.100 0.017 0.000 1.283 49 Y CB 0.552 39.018 38.460 0.010 0.000 1.178 49 Y HN 0.444 nan 8.280 nan 0.000 0.515 50 K N 1.463 121.746 120.400 -0.194 0.000 2.920 50 K HA 0.449 4.669 4.320 -0.168 0.000 0.175 50 K C -0.116 176.421 176.600 -0.104 0.000 1.099 50 K CA 0.103 56.321 56.287 -0.115 0.000 0.939 50 K CB 0.755 33.186 32.500 -0.116 0.000 1.148 50 K HN 0.169 nan 8.250 nan 0.000 0.613 51 V N -0.406 119.485 119.914 -0.039 0.000 0.497 51 V HA -0.467 3.553 4.120 -0.168 0.000 0.092 51 V C 0.961 177.122 176.094 0.112 0.000 2.331 51 V CA 2.511 64.855 62.300 0.074 0.000 3.613 51 V CB -1.568 30.335 31.823 0.133 0.000 0.899 51 V HN 0.752 nan 8.190 nan 0.000 0.942 52 S N -1.380 114.320 115.700 0.000 0.000 2.733 52 S HA 0.325 4.695 4.470 -0.168 0.000 0.247 52 S C -0.033 174.510 174.600 -0.095 0.000 1.043 52 S CA 0.246 58.443 58.200 -0.005 0.000 1.066 52 S CB 0.102 63.308 63.200 0.010 0.000 1.045 52 S HN 0.755 nan 8.310 nan 0.000 0.586 53 N N 2.014 120.552 118.700 -0.271 0.000 2.434 53 N HA 0.381 5.020 4.740 -0.168 0.000 0.272 53 N C -0.567 174.756 175.510 -0.312 0.000 1.040 53 N CA -0.466 52.303 53.050 -0.467 0.000 0.956 53 N CB 0.774 38.540 38.487 -1.201 0.000 1.108 53 N HN 0.178 nan 8.380 nan 0.000 0.481 54 R N 1.776 122.254 120.500 -0.036 0.000 2.389 54 R HA 0.171 4.411 4.340 -0.168 0.000 0.295 54 R C -0.436 176.100 176.300 0.393 0.000 1.075 54 R CA -0.400 55.788 56.100 0.147 0.000 1.005 54 R CB 0.378 30.748 30.300 0.117 0.000 0.987 54 R HN 0.440 nan 8.270 nan 0.000 0.452 55 F N 2.122 122.239 119.950 0.278 0.000 2.450 55 F HA 0.051 4.477 4.527 -0.168 0.000 0.339 55 F C 0.402 176.267 175.800 0.108 0.000 1.146 55 F CA -0.497 57.646 58.000 0.238 0.000 1.267 55 F CB 0.753 39.824 39.000 0.119 0.000 1.178 55 F HN 0.554 nan 8.300 nan 0.000 0.585 56 S N 2.621 117.873 115.700 -0.747 0.000 2.558 56 S HA 0.373 4.743 4.470 -0.168 0.000 0.293 56 S C 1.018 175.372 174.600 -0.409 0.000 1.292 56 S CA -0.059 57.813 58.200 -0.548 0.000 1.063 56 S CB 0.305 63.129 63.200 -0.627 0.000 0.831 56 S HN 1.865 nan 8.310 nan 0.000 0.499 57 G N 1.115 109.805 108.800 -0.183 0.000 2.199 57 G HA2 -0.250 3.609 3.960 -0.168 0.000 0.254 57 G HA3 -0.250 3.609 3.960 -0.168 0.000 0.254 57 G C 0.046 174.929 174.900 -0.029 0.000 0.982 57 G CA -0.059 44.985 45.100 -0.094 0.000 0.632 57 G HN 1.211 nan 8.290 nan 0.000 0.529 58 V N 3.501 123.407 119.914 -0.014 0.000 2.432 58 V HA 0.455 4.474 4.120 -0.168 0.000 0.271 58 V C -1.187 174.964 176.094 0.094 0.000 1.046 58 V CA -1.281 61.029 62.300 0.017 0.000 0.945 58 V CB 1.200 33.022 31.823 -0.002 0.000 0.992 58 V HN 0.245 nan 8.190 nan 0.000 0.471 59 P HA 0.158 nan 4.420 nan 0.000 0.271 59 P C 0.066 177.496 177.300 0.216 0.000 1.218 59 P CA -0.339 62.874 63.100 0.189 0.000 0.780 59 P CB 0.583 32.412 31.700 0.216 0.000 0.901 60 D N 1.716 122.188 120.400 0.121 0.000 2.403 60 D HA -0.179 4.361 4.640 -0.168 0.000 0.227 60 D C 1.285 177.624 176.300 0.066 0.000 0.995 60 D CA 0.700 54.755 54.000 0.091 0.000 0.928 60 D CB -0.515 40.315 40.800 0.050 0.000 0.887 60 D HN 0.481 nan 8.370 nan 0.000 0.529 61 R N -0.452 120.079 120.500 0.052 0.000 2.307 61 R HA 0.075 4.314 4.340 -0.168 0.000 0.199 61 R C -0.205 175.983 176.300 -0.187 0.000 1.000 61 R CA 0.015 56.069 56.100 -0.076 0.000 1.023 61 R CB -0.488 29.735 30.300 -0.128 0.000 0.908 61 R HN 0.074 nan 8.270 nan 0.000 0.473 62 F N 2.341 122.278 119.950 -0.021 0.000 2.411 62 F HA 0.266 4.692 4.527 -0.168 0.000 0.355 62 F C 0.264 176.034 175.800 -0.050 0.000 1.117 62 F CA -0.310 57.664 58.000 -0.043 0.000 1.139 62 F CB 1.636 40.637 39.000 0.001 0.000 1.120 62 F HN 0.044 nan 8.300 nan 0.000 0.493 63 S N 1.665 117.399 115.700 0.056 0.000 2.540 63 S HA 0.881 5.250 4.470 -0.168 0.000 0.275 63 S C -0.609 173.972 174.600 -0.032 0.000 1.123 63 S CA -0.950 57.262 58.200 0.020 0.000 0.907 63 S CB 1.703 64.901 63.200 -0.004 0.000 1.081 63 S HN 0.853 nan 8.310 nan 0.000 0.476 64 G N 0.738 109.548 108.800 0.016 0.000 2.452 64 G HA2 0.710 4.570 3.960 -0.168 0.000 0.324 64 G HA3 0.710 4.570 3.960 -0.168 0.000 0.324 64 G C -0.549 174.420 174.900 0.116 0.000 1.214 64 G CA -0.572 44.568 45.100 0.067 0.000 0.947 64 G HN 1.389 nan 8.290 nan 0.000 0.478 65 S N -0.203 115.595 115.700 0.163 0.000 2.685 65 S HA 0.980 5.349 4.470 -0.168 0.000 0.282 65 S C -0.174 174.563 174.600 0.228 0.000 1.159 65 S CA -0.249 58.040 58.200 0.150 0.000 0.833 65 S CB 1.925 65.165 63.200 0.066 0.000 1.151 65 S HN 2.419 nan 8.310 nan 0.000 0.485 66 G N -0.080 108.793 108.800 0.123 0.000 2.333 66 G HA2 0.390 4.250 3.960 -0.168 0.000 0.330 66 G HA3 0.390 4.250 3.960 -0.168 0.000 0.330 66 G C -0.249 174.553 174.900 -0.164 0.000 1.465 66 G CA -0.022 45.048 45.100 -0.050 0.000 0.996 66 G HN 0.823 nan 8.290 nan 0.000 0.655 67 S N -0.762 114.699 115.700 -0.397 0.000 2.500 67 S HA 0.519 4.888 4.470 -0.168 0.000 0.174 67 S C 1.932 176.383 174.600 -0.248 0.000 0.857 67 S CA 1.488 59.540 58.200 -0.247 0.000 0.905 67 S CB 0.096 63.181 63.200 -0.191 0.000 0.819 67 S HN 1.722 nan 8.310 nan 0.000 0.557 68 G N -0.111 108.502 108.800 -0.311 0.000 2.633 68 G HA2 0.128 3.988 3.960 -0.168 0.000 0.198 68 G HA3 0.128 3.988 3.960 -0.168 0.000 0.198 68 G C 1.079 175.922 174.900 -0.095 0.000 1.198 68 G CA 0.851 45.885 45.100 -0.111 0.000 0.685 68 G HN 0.588 nan 8.290 nan 0.000 0.868 69 T N -2.603 111.807 114.554 -0.241 0.000 2.958 69 T HA 0.248 4.498 4.350 -0.168 0.000 0.256 69 T C -0.371 174.177 174.700 -0.253 0.000 0.983 69 T CA -0.015 62.020 62.100 -0.108 0.000 0.924 69 T CB 0.767 69.614 68.868 -0.035 0.000 1.136 69 T HN -0.063 nan 8.240 nan 0.000 0.506 70 D N 1.264 121.321 120.400 -0.571 0.000 2.381 70 D HA 0.550 5.089 4.640 -0.168 0.000 0.235 70 D C -1.319 174.567 176.300 -0.689 0.000 1.068 70 D CA -0.237 53.520 54.000 -0.406 0.000 0.832 70 D CB 1.238 41.909 40.800 -0.215 0.000 1.101 70 D HN 0.285 nan 8.370 nan 0.000 0.515 71 F N 0.326 120.351 119.950 0.125 0.000 2.576 71 F HA 0.444 4.870 4.527 -0.168 0.000 0.313 71 F C 0.625 176.608 175.800 0.304 0.000 1.078 71 F CA -0.868 57.258 58.000 0.210 0.000 0.921 71 F CB 2.211 41.349 39.000 0.230 0.000 1.232 71 F HN -0.005 nan 8.300 nan 0.000 0.459 72 T N 0.506 115.321 114.554 0.436 0.000 2.886 72 T HA 0.685 4.935 4.350 -0.168 0.000 0.292 72 T C -1.430 173.272 174.700 0.004 0.000 1.012 72 T CA -0.751 61.481 62.100 0.221 0.000 0.982 72 T CB 1.760 70.667 68.868 0.064 0.000 1.018 72 T HN 0.534 nan 8.240 nan 0.000 0.451 73 L N 2.102 123.029 121.223 -0.493 0.000 2.295 73 L HA 0.662 4.902 4.340 -0.168 0.000 0.285 73 L C -0.409 176.193 176.870 -0.446 0.000 1.035 73 L CA -0.286 54.073 54.840 -0.801 0.000 0.806 73 L CB 0.953 42.047 42.059 -1.609 0.000 1.214 73 L HN 0.737 nan 8.230 nan 0.000 0.426 74 K N 5.947 126.167 120.400 -0.301 0.000 2.274 74 K HA 0.616 4.835 4.320 -0.168 0.000 0.262 74 K C -1.262 175.170 176.600 -0.280 0.000 0.961 74 K CA -0.312 55.830 56.287 -0.241 0.000 0.833 74 K CB 1.562 33.970 32.500 -0.154 0.000 1.102 74 K HN 0.546 nan 8.250 nan 0.000 0.436 75 I N 2.799 123.166 120.570 -0.338 0.000 2.382 75 I HA 0.269 4.338 4.170 -0.168 0.000 0.286 75 I C -0.218 175.700 176.117 -0.332 0.000 1.002 75 I CA -0.830 60.191 61.300 -0.466 0.000 1.135 75 I CB 1.302 38.954 38.000 -0.580 0.000 1.288 75 I HN 0.463 nan 8.210 nan 0.000 0.448 76 N N 6.028 124.542 118.700 -0.309 0.000 2.492 76 N HA 0.373 5.013 4.740 -0.168 0.000 0.289 76 N C -0.343 175.051 175.510 -0.194 0.000 1.133 76 N CA -0.785 52.144 53.050 -0.203 0.000 0.961 76 N CB 1.268 39.668 38.487 -0.146 0.000 1.186 76 N HN 0.477 nan 8.380 nan 0.000 0.493 77 R N -0.015 120.407 120.500 -0.129 0.000 2.884 77 R HA -0.148 4.092 4.340 -0.168 0.000 0.251 77 R C -0.681 175.552 176.300 -0.112 0.000 0.870 77 R CA 0.029 56.070 56.100 -0.098 0.000 0.647 77 R CB -1.503 28.753 30.300 -0.073 0.000 1.415 77 R HN 0.311 nan 8.270 nan 0.000 0.513 78 V N 2.590 122.438 119.914 -0.110 0.000 2.485 78 V HA -0.041 3.979 4.120 -0.168 0.000 0.287 78 V C 1.218 177.286 176.094 -0.043 0.000 1.022 78 V CA 0.782 63.024 62.300 -0.097 0.000 1.067 78 V CB 0.796 32.571 31.823 -0.080 0.000 0.967 78 V HN 0.398 nan 8.190 nan 0.000 0.479 79 E N 3.172 123.361 120.200 -0.018 0.000 2.267 79 E HA 0.556 4.805 4.350 -0.168 0.000 0.258 79 E C 1.192 177.813 176.600 0.036 0.000 1.074 79 E CA -0.216 56.192 56.400 0.012 0.000 0.915 79 E CB 1.159 30.876 29.700 0.028 0.000 1.186 79 E HN 0.615 nan 8.360 nan 0.000 0.439 80 A N 1.001 123.840 122.820 0.032 0.000 1.940 80 A HA -0.233 3.986 4.320 -0.168 0.000 0.219 80 A C 1.704 179.324 177.584 0.059 0.000 1.176 80 A CA 1.689 53.748 52.037 0.037 0.000 0.631 80 A CB -0.569 18.444 19.000 0.022 0.000 0.814 80 A HN 0.686 nan 8.150 nan 0.000 0.446 81 E N -0.008 120.235 120.200 0.072 0.000 2.333 81 E HA -0.153 4.097 4.350 -0.168 0.000 0.198 81 E C 0.621 177.309 176.600 0.147 0.000 1.007 81 E CA 0.876 57.333 56.400 0.094 0.000 0.845 81 E CB -0.127 29.633 29.700 0.099 0.000 0.766 81 E HN 0.529 nan 8.360 nan 0.000 0.507 82 D N 0.211 120.717 120.400 0.178 0.000 2.363 82 D HA -0.003 4.536 4.640 -0.168 0.000 0.220 82 D C 0.054 176.523 176.300 0.281 0.000 0.994 82 D CA 0.384 54.560 54.000 0.294 0.000 0.890 82 D CB 0.086 41.017 40.800 0.219 0.000 0.906 82 D HN 0.102 nan 8.370 nan 0.000 0.530 83 L N 0.171 121.490 121.223 0.161 0.000 2.367 83 L HA 0.460 4.699 4.340 -0.168 0.000 0.275 83 L C 1.170 178.082 176.870 0.069 0.000 1.129 83 L CA 0.493 55.411 54.840 0.130 0.000 0.839 83 L CB 1.310 43.417 42.059 0.080 0.000 1.133 83 L HN 0.087 nan 8.230 nan 0.000 0.453 84 G N 1.981 110.818 108.800 0.061 0.000 2.368 84 G HA2 0.245 4.105 3.960 -0.168 0.000 0.269 84 G HA3 0.245 4.105 3.960 -0.168 0.000 0.269 84 G C -1.884 172.982 174.900 -0.057 0.000 1.291 84 G CA -0.765 44.316 45.100 -0.033 0.000 0.903 84 G HN 0.299 nan 8.290 nan 0.000 0.483 85 V N 0.778 120.613 119.914 -0.132 0.000 2.398 85 V HA 0.585 4.605 4.120 -0.168 0.000 0.286 85 V C -0.936 174.986 176.094 -0.286 0.000 1.026 85 V CA -0.583 61.627 62.300 -0.151 0.000 0.868 85 V CB 1.011 32.745 31.823 -0.149 0.000 0.982 85 V HN 0.553 nan 8.190 nan 0.000 0.443 86 Y N 3.905 124.155 120.300 -0.084 0.000 2.323 86 Y HA 0.605 5.055 4.550 -0.168 0.000 0.331 86 Y C -0.451 175.448 175.900 -0.001 0.000 1.092 86 Y CA -0.364 57.796 58.100 0.101 0.000 1.150 86 Y CB 1.299 39.868 38.460 0.182 0.000 1.200 86 Y HN 0.529 nan 8.280 nan 0.000 0.472 87 Y N 1.741 122.363 120.300 0.536 0.000 2.361 87 Y HA 0.449 4.898 4.550 -0.168 0.000 0.337 87 Y C -0.024 176.140 175.900 0.439 0.000 0.965 87 Y CA -1.473 56.899 58.100 0.453 0.000 1.091 87 Y CB 1.205 39.878 38.460 0.355 0.000 1.182 87 Y HN 0.737 nan 8.280 nan 0.000 0.450 88 c N 1.792 120.523 118.600 0.218 0.000 2.459 88 c HA 0.801 5.270 4.570 -0.168 0.000 0.374 88 c C -0.540 173.604 174.090 0.089 0.000 1.241 88 c CA -1.059 55.033 56.329 -0.395 0.000 2.352 88 c CB 0.002 41.902 42.510 -1.017 0.000 2.490 88 c HN 0.784 nan 8.230 nan 0.000 0.583 89 F N 1.833 121.644 119.950 -0.231 0.000 2.608 89 F HA 0.515 4.942 4.527 -0.168 0.000 0.309 89 F C -0.830 174.800 175.800 -0.284 0.000 1.103 89 F CA -0.345 57.505 58.000 -0.251 0.000 0.954 89 F CB 1.572 40.448 39.000 -0.207 0.000 1.267 89 F HN 0.849 nan 8.300 nan 0.000 0.444 90 Q N 3.647 122.821 119.800 -1.043 0.000 2.337 90 Q HA 0.515 4.754 4.340 -0.168 0.000 0.270 90 Q C -0.919 174.516 176.000 -0.942 0.000 1.043 90 Q CA -0.319 55.051 55.803 -0.722 0.000 0.794 90 Q CB 1.921 30.386 28.738 -0.455 0.000 1.281 90 Q HN 1.028 nan 8.270 nan 0.000 0.446 91 G N 2.083 110.609 108.800 -0.456 0.000 3.274 91 G HA2 0.039 3.899 3.960 -0.168 0.000 0.250 91 G HA3 0.039 3.899 3.960 -0.168 0.000 0.250 91 G C 0.806 175.605 174.900 -0.168 0.000 1.024 91 G CA 0.236 45.154 45.100 -0.304 0.000 0.840 91 G HN 0.599 nan 8.290 nan 0.000 0.522 92 S N -0.129 115.541 115.700 -0.049 0.000 2.354 92 S HA -0.022 4.348 4.470 -0.168 0.000 0.219 92 S C 0.868 175.516 174.600 0.080 0.000 1.035 92 S CA 0.527 58.785 58.200 0.097 0.000 1.037 92 S CB -0.243 63.048 63.200 0.151 0.000 0.956 92 S HN 0.492 nan 8.310 nan 0.000 0.428 93 H N 0.214 119.235 119.070 -0.080 0.000 2.467 93 H HA 0.331 4.787 4.556 -0.168 0.000 0.331 93 H C 0.122 175.388 175.328 -0.105 0.000 1.120 93 H CA -0.702 55.300 56.048 -0.076 0.000 1.270 93 H CB 0.746 30.479 29.762 -0.049 0.000 1.466 93 H HN 0.160 nan 8.280 nan 0.000 0.504 94 L N 3.307 124.355 121.223 -0.291 0.000 2.428 94 L HA -0.038 4.202 4.340 -0.168 0.000 0.266 94 L C -1.548 175.256 176.870 -0.110 0.000 1.269 94 L CA -1.064 53.657 54.840 -0.197 0.000 0.821 94 L CB -0.204 41.726 42.059 -0.214 0.000 1.095 94 L HN 0.645 nan 8.230 nan 0.000 0.559 95 P HA -0.170 nan 4.420 nan 0.000 0.237 95 P C -2.334 174.886 177.300 -0.133 0.000 1.046 95 P CA -0.193 62.857 63.100 -0.083 0.000 0.791 95 P CB -0.815 30.855 31.700 -0.051 0.000 0.660 96 P HA 0.107 nan 4.420 nan 0.000 0.270 96 P C -0.234 176.848 177.300 -0.364 0.000 1.223 96 P CA 0.398 63.274 63.100 -0.373 0.000 0.785 96 P CB 0.763 32.250 31.700 -0.354 0.000 0.923 97 T N -1.806 112.399 114.554 -0.581 0.000 2.868 97 T HA 0.622 4.871 4.350 -0.168 0.000 0.306 97 T C -0.782 173.684 174.700 -0.390 0.000 1.224 97 T CA -0.595 61.314 62.100 -0.318 0.000 1.012 97 T CB 0.658 69.451 68.868 -0.126 0.000 1.221 97 T HN 0.043 nan 8.240 nan 0.000 0.499 98 F N 0.843 120.832 119.950 0.065 0.000 2.397 98 F HA 0.654 5.081 4.527 -0.167 0.000 0.331 98 F C 1.408 177.276 175.800 0.113 0.000 1.090 98 F CA -0.221 57.877 58.000 0.163 0.000 1.065 98 F CB 1.266 40.343 39.000 0.129 0.000 1.184 98 F HN 1.007 nan 8.300 nan 0.000 0.499 99 G N 0.592 109.596 108.800 0.340 0.000 2.636 99 G HA2 0.334 4.194 3.960 -0.168 0.000 0.246 99 G HA3 0.334 4.194 3.960 -0.168 0.000 0.246 99 G C 1.047 176.167 174.900 0.368 0.000 1.216 99 G CA -0.252 45.007 45.100 0.264 0.000 0.854 99 G HN 0.964 nan 8.290 nan 0.000 0.572 100 G N -0.765 108.185 108.800 0.249 0.000 2.586 100 G HA2 0.430 4.289 3.960 -0.168 0.000 0.215 100 G HA3 0.430 4.289 3.960 -0.168 0.000 0.215 100 G C 1.050 176.079 174.900 0.215 0.000 1.128 100 G CA 0.995 46.237 45.100 0.236 0.000 0.774 100 G HN 2.027 nan 8.290 nan 0.000 0.543 101 G N -2.200 106.655 108.800 0.091 0.000 2.719 101 G HA2 0.142 4.002 3.960 -0.168 0.000 0.686 101 G HA3 0.142 4.002 3.960 -0.168 0.000 0.686 101 G C -0.573 174.251 174.900 -0.126 0.000 1.201 101 G CA -0.344 44.534 45.100 -0.369 0.000 0.768 101 G HN 0.598 nan 8.290 nan 0.000 0.629 102 T N 2.050 116.550 114.554 -0.090 0.000 2.809 102 T HA 0.490 4.739 4.350 -0.168 0.000 0.284 102 T C 0.329 175.064 174.700 0.057 0.000 0.992 102 T CA -0.566 61.555 62.100 0.035 0.000 0.957 102 T CB 1.453 70.390 68.868 0.115 0.000 0.942 102 T HN 0.711 nan 8.240 nan 0.000 0.439 103 K N 3.290 123.716 120.400 0.044 0.000 2.339 103 K HA 0.350 4.570 4.320 -0.168 0.000 0.286 103 K C -0.527 176.149 176.600 0.126 0.000 1.050 103 K CA -0.667 55.666 56.287 0.077 0.000 0.956 103 K CB 0.375 32.911 32.500 0.060 0.000 0.990 103 K HN 0.329 nan 8.250 nan 0.000 0.475 104 L N 4.844 126.180 121.223 0.189 0.000 2.261 104 L HA 0.219 4.459 4.340 -0.168 0.000 0.289 104 L C -0.447 176.510 176.870 0.146 0.000 1.059 104 L CA 0.436 55.386 54.840 0.182 0.000 0.816 104 L CB 0.769 43.009 42.059 0.301 0.000 1.191 104 L HN 0.691 nan 8.230 nan 0.000 0.431 105 E N 5.116 125.395 120.200 0.133 0.000 2.212 105 E HA 0.365 4.615 4.350 -0.168 0.000 0.268 105 E C -0.749 175.932 176.600 0.134 0.000 0.902 105 E CA -0.866 55.629 56.400 0.158 0.000 0.779 105 E CB 1.440 31.275 29.700 0.225 0.000 1.172 105 E HN 0.581 nan 8.360 nan 0.000 0.409 106 I N 3.268 123.903 120.570 0.108 0.000 2.692 106 I HA 0.049 4.119 4.170 -0.168 0.000 0.284 106 I C 0.693 176.843 176.117 0.055 0.000 1.159 106 I CA 0.316 61.646 61.300 0.051 0.000 1.423 106 I CB 0.571 38.566 38.000 -0.008 0.000 1.380 106 I HN 0.361 nan 8.210 nan 0.000 0.580 107 K N 6.904 127.306 120.400 0.004 0.000 2.138 107 K HA 0.581 4.801 4.320 -0.168 0.000 0.263 107 K C -0.733 175.739 176.600 -0.214 0.000 0.965 107 K CA -0.591 55.678 56.287 -0.031 0.000 0.868 107 K CB 1.270 33.802 32.500 0.054 0.000 1.083 107 K HN 0.701 nan 8.250 nan 0.000 0.443 108 R N 1.062 121.282 120.500 -0.467 0.000 2.795 108 R HA 0.587 4.827 4.340 -0.168 0.000 0.268 108 R C -1.212 174.964 176.300 -0.206 0.000 1.041 108 R CA -1.063 54.815 56.100 -0.371 0.000 0.927 108 R CB 0.598 30.630 30.300 -0.447 0.000 1.235 108 R HN 0.474 nan 8.270 nan 0.000 0.463 109 A N 1.019 123.796 122.820 -0.073 0.000 2.520 109 A HA 0.135 4.355 4.320 -0.168 0.000 0.235 109 A C -0.453 177.228 177.584 0.162 0.000 1.065 109 A CA 0.017 52.083 52.037 0.048 0.000 0.764 109 A CB -0.179 18.843 19.000 0.036 0.000 1.002 109 A HN 0.653 nan 8.150 nan 0.000 0.502 110 D N 0.400 120.941 120.400 0.236 0.000 2.443 110 D HA 0.433 4.973 4.640 -0.168 0.000 0.239 110 D C 0.106 176.564 176.300 0.262 0.000 1.136 110 D CA 1.425 55.622 54.000 0.327 0.000 0.879 110 D CB 1.039 41.988 40.800 0.248 0.000 1.195 110 D HN 0.748 nan 8.370 nan 0.000 0.443 111 A N 0.968 123.981 122.820 0.322 0.000 2.408 111 A HA 0.640 4.860 4.320 -0.168 0.000 0.295 111 A C -0.507 177.179 177.584 0.170 0.000 1.040 111 A CA -0.697 51.472 52.037 0.220 0.000 0.707 111 A CB 1.467 20.589 19.000 0.204 0.000 1.235 111 A HN 0.532 nan 8.150 nan 0.000 0.418 112 A N 3.816 126.698 122.820 0.102 0.000 2.340 112 A HA 0.782 5.002 4.320 -0.168 0.000 0.268 112 A C -2.249 175.341 177.584 0.009 0.000 1.100 112 A CA -1.375 50.668 52.037 0.010 0.000 0.803 112 A CB -0.256 18.770 19.000 0.043 0.000 1.043 112 A HN 0.603 nan 8.150 nan 0.000 0.488 113 P HA 0.241 nan 4.420 nan 0.000 0.274 113 P C -0.551 176.772 177.300 0.039 0.000 1.237 113 P CA 0.001 63.128 63.100 0.045 0.000 0.793 113 P CB 0.517 32.156 31.700 -0.102 0.000 0.977 114 T N 1.045 115.648 114.554 0.081 0.000 2.733 114 T HA 0.344 4.594 4.350 -0.168 0.000 0.294 114 T C 0.183 174.929 174.700 0.076 0.000 0.956 114 T CA -0.427 61.711 62.100 0.064 0.000 0.987 114 T CB 0.354 69.267 68.868 0.076 0.000 0.920 114 T HN 0.083 nan 8.240 nan 0.000 0.470 115 V N 3.499 123.433 119.914 0.034 0.000 2.532 115 V HA 0.682 4.701 4.120 -0.168 0.000 0.295 115 V C -0.007 176.093 176.094 0.011 0.000 1.041 115 V CA -0.732 61.583 62.300 0.024 0.000 0.926 115 V CB 1.712 33.505 31.823 -0.049 0.000 0.992 115 V HN 1.035 nan 8.190 nan 0.000 0.457 116 S N 4.768 120.484 115.700 0.027 0.000 2.575 116 S HA 0.681 5.051 4.470 -0.168 0.000 0.278 116 S C -0.713 173.713 174.600 -0.291 0.000 1.139 116 S CA -0.462 57.643 58.200 -0.159 0.000 0.954 116 S CB 1.985 65.106 63.200 -0.132 0.000 1.054 116 S HN 0.670 nan 8.310 nan 0.000 0.483 117 I N 2.227 122.549 120.570 -0.414 0.000 2.607 117 I HA 0.729 4.799 4.170 -0.168 0.000 0.305 117 I C -1.807 173.981 176.117 -0.548 0.000 0.995 117 I CA -1.199 59.979 61.300 -0.204 0.000 1.148 117 I CB 1.043 39.105 38.000 0.103 0.000 1.323 117 I HN 0.653 nan 8.210 nan 0.000 0.461 118 F N 6.329 126.300 119.950 0.035 0.000 2.573 118 F HA 0.495 4.905 4.527 -0.195 0.000 0.316 118 F C -2.299 173.384 175.800 -0.196 0.000 1.148 118 F CA -1.822 56.101 58.000 -0.128 0.000 0.940 118 F CB 1.647 40.544 39.000 -0.171 0.000 1.214 118 F HN 0.247 nan 8.300 nan 0.000 0.448 119 P HA 0.289 nan 4.420 nan 0.000 0.276 119 P C -2.711 174.428 177.300 -0.268 0.000 1.252 119 P CA -1.739 61.027 63.100 -0.557 0.000 0.802 119 P CB 0.186 31.256 31.700 -1.051 0.000 1.035 120 P HA 0.012 nan 4.420 nan 0.000 0.267 120 P C 0.265 177.441 177.300 -0.207 0.000 1.200 120 P CA 0.294 63.204 63.100 -0.316 0.000 0.772 120 P CB 0.034 31.409 31.700 -0.541 0.000 0.855 121 S N 0.436 116.044 115.700 -0.153 0.000 2.592 121 S HA 0.126 4.495 4.470 -0.168 0.000 0.271 121 S C 1.388 175.935 174.600 -0.088 0.000 1.326 121 S CA 0.171 58.309 58.200 -0.103 0.000 1.024 121 S CB 0.488 63.637 63.200 -0.085 0.000 0.921 121 S HN 0.473 nan 8.310 nan 0.000 0.527 122 S N 0.862 116.529 115.700 -0.055 0.000 2.447 122 S HA -0.133 4.236 4.470 -0.168 0.000 0.233 122 S C 1.581 176.161 174.600 -0.034 0.000 1.006 122 S CA 0.694 58.873 58.200 -0.034 0.000 0.957 122 S CB -0.653 62.538 63.200 -0.015 0.000 0.773 122 S HN 0.882 nan 8.310 nan 0.000 0.507 123 E N 1.637 121.813 120.200 -0.040 0.000 2.152 123 E HA -0.205 4.044 4.350 -0.168 0.000 0.192 123 E C 2.129 178.703 176.600 -0.043 0.000 0.983 123 E CA 0.919 57.298 56.400 -0.035 0.000 0.818 123 E CB -0.620 29.061 29.700 -0.032 0.000 0.758 123 E HN 0.750 nan 8.360 nan 0.000 0.467 124 Q N 0.988 120.751 119.800 -0.062 0.000 2.020 124 Q HA -0.103 4.136 4.340 -0.168 0.000 0.202 124 Q C 2.580 178.540 176.000 -0.067 0.000 0.982 124 Q CA 1.158 56.917 55.803 -0.073 0.000 0.838 124 Q CB -0.088 28.586 28.738 -0.105 0.000 0.899 124 Q HN 0.304 nan 8.270 nan 0.000 0.423 125 L N 0.212 121.392 121.223 -0.072 0.000 2.051 125 L HA -0.268 3.972 4.340 -0.168 0.000 0.214 125 L C 2.523 179.383 176.870 -0.017 0.000 1.076 125 L CA 1.800 56.614 54.840 -0.043 0.000 0.758 125 L CB -0.837 41.211 42.059 -0.018 0.000 0.890 125 L HN 0.341 nan 8.230 nan 0.000 0.433 126 T N -1.179 113.365 114.554 -0.017 0.000 2.699 126 T HA -0.208 4.041 4.350 -0.168 0.000 0.268 126 T C 2.030 176.723 174.700 -0.012 0.000 1.036 126 T CA 1.805 63.899 62.100 -0.010 0.000 1.147 126 T CB -0.209 68.652 68.868 -0.012 0.000 0.862 126 T HN 0.278 nan 8.240 nan 0.000 0.446 127 S N -0.351 115.337 115.700 -0.020 0.000 2.474 127 S HA 0.197 4.566 4.470 -0.168 0.000 0.235 127 S C 1.932 176.521 174.600 -0.017 0.000 0.997 127 S CA 0.967 59.155 58.200 -0.020 0.000 0.949 127 S CB -0.190 62.994 63.200 -0.027 0.000 0.766 127 S HN 0.812 nan 8.310 nan 0.000 0.517 128 G N 0.136 108.926 108.800 -0.016 0.000 2.278 128 G HA2 -0.105 3.755 3.960 -0.168 0.000 0.210 128 G HA3 -0.105 3.755 3.960 -0.168 0.000 0.210 128 G C 0.247 175.136 174.900 -0.017 0.000 1.000 128 G CA -0.287 44.808 45.100 -0.009 0.000 0.635 128 G HN 0.805 nan 8.290 nan 0.000 0.495 129 G N -0.370 108.407 108.800 -0.038 0.000 2.488 129 G HA2 0.825 4.684 3.960 -0.168 0.000 0.318 129 G HA3 0.825 4.684 3.960 -0.168 0.000 0.318 129 G C -0.278 174.558 174.900 -0.106 0.000 1.188 129 G CA 0.047 45.111 45.100 -0.060 0.000 0.944 129 G HN 1.678 nan 8.290 nan 0.000 0.495 130 A N 0.163 122.891 122.820 -0.154 0.000 2.550 130 A HA 0.637 4.857 4.320 -0.168 0.000 0.282 130 A C -0.450 176.951 177.584 -0.306 0.000 1.071 130 A CA -0.436 51.421 52.037 -0.300 0.000 0.838 130 A CB 1.023 19.767 19.000 -0.427 0.000 1.361 130 A HN 0.721 nan 8.150 nan 0.000 0.408 131 S N 1.256 116.785 115.700 -0.285 0.000 2.433 131 S HA 0.553 4.922 4.470 -0.168 0.000 0.310 131 S C 0.030 174.467 174.600 -0.270 0.000 1.097 131 S CA -0.495 57.556 58.200 -0.249 0.000 1.103 131 S CB 1.331 64.427 63.200 -0.174 0.000 0.992 131 S HN 0.658 nan 8.310 nan 0.000 0.469 132 V N 3.961 123.697 119.914 -0.296 0.000 2.509 132 V HA 0.505 4.525 4.120 -0.168 0.000 0.284 132 V C -0.054 176.000 176.094 -0.067 0.000 1.047 132 V CA -0.543 61.663 62.300 -0.158 0.000 0.952 132 V CB 1.406 33.120 31.823 -0.182 0.000 0.988 132 V HN 0.626 nan 8.190 nan 0.000 0.469 133 V N 3.595 123.598 119.914 0.149 0.000 2.656 133 V HA 0.434 4.453 4.120 -0.168 0.000 0.307 133 V C -0.496 175.759 176.094 0.269 0.000 1.051 133 V CA -0.463 61.918 62.300 0.136 0.000 0.893 133 V CB 2.017 33.752 31.823 -0.147 0.000 0.999 133 V HN 1.016 nan 8.190 nan 0.000 0.426 134 c N 5.795 124.549 118.600 0.256 0.000 2.408 134 c HA 0.756 5.225 4.570 -0.168 0.000 0.321 134 c C -0.928 173.215 174.090 0.088 0.000 1.245 134 c CA -0.611 55.793 56.329 0.126 0.000 1.523 134 c CB 0.412 42.924 42.510 0.003 0.000 2.178 134 c HN 0.670 nan 8.230 nan 0.000 0.488 135 F N 5.598 125.682 119.950 0.223 0.000 2.444 135 F HA 0.652 5.094 4.527 -0.141 0.000 0.342 135 F C -0.208 175.647 175.800 0.091 0.000 1.121 135 F CA -1.130 56.968 58.000 0.164 0.000 0.997 135 F CB 1.429 40.572 39.000 0.239 0.000 1.130 135 F HN 0.250 nan 8.300 nan 0.000 0.454 136 L N 4.171 125.565 121.223 0.286 0.000 2.324 136 L HA 0.396 4.635 4.340 -0.168 0.000 0.274 136 L C -0.334 176.740 176.870 0.341 0.000 1.012 136 L CA -0.269 54.689 54.840 0.196 0.000 0.859 136 L CB 0.695 42.746 42.059 -0.013 0.000 1.224 136 L HN 0.472 nan 8.230 nan 0.000 0.429 137 N N 2.127 120.982 118.700 0.258 0.000 2.487 137 N HA 0.375 5.015 4.740 -0.168 0.000 0.292 137 N C -0.424 175.204 175.510 0.198 0.000 1.108 137 N CA -0.845 52.312 53.050 0.179 0.000 0.956 137 N CB 0.591 39.127 38.487 0.081 0.000 1.176 137 N HN 0.530 nan 8.380 nan 0.000 0.484 138 N N 0.336 119.072 118.700 0.060 0.000 2.696 138 N HA -0.200 4.439 4.740 -0.168 0.000 0.256 138 N C -1.545 174.028 175.510 0.105 0.000 1.031 138 N CA 0.591 53.655 53.050 0.023 0.000 0.730 138 N CB -1.319 37.189 38.487 0.036 0.000 0.894 138 N HN 0.394 nan 8.380 nan 0.000 0.544 139 F N -2.037 117.976 119.950 0.104 0.000 2.575 139 F HA 0.854 5.279 4.527 -0.170 0.000 0.330 139 F C -0.349 175.618 175.800 0.279 0.000 1.056 139 F CA -1.441 56.594 58.000 0.059 0.000 0.964 139 F CB 1.281 40.166 39.000 -0.193 0.000 1.258 139 F HN -0.004 nan 8.300 nan 0.000 0.484 140 Y N 1.869 122.383 120.300 0.357 0.000 2.480 140 Y HA 0.517 4.966 4.550 -0.168 0.000 0.329 140 Y C -2.953 173.255 175.900 0.513 0.000 1.127 140 Y CA -2.236 56.092 58.100 0.380 0.000 1.037 140 Y CB 2.462 41.068 38.460 0.242 0.000 1.320 140 Y HN 0.500 nan 8.280 nan 0.000 0.446 141 P HA 0.172 nan 4.420 nan 0.000 0.297 141 P C -0.121 177.071 177.300 -0.179 0.000 1.303 141 P CA -0.145 62.437 63.100 -0.862 0.000 0.753 141 P CB 1.349 32.620 31.700 -0.714 0.000 1.281 142 K N -0.665 119.438 120.400 -0.494 0.000 2.103 142 K HA -0.057 4.163 4.320 -0.168 0.000 0.204 142 K C -0.133 176.532 176.600 0.108 0.000 1.052 142 K CA 0.785 56.838 56.287 -0.390 0.000 0.945 142 K CB -0.482 31.449 32.500 -0.948 0.000 0.722 142 K HN 0.429 nan 8.250 nan 0.000 0.443 143 D N 1.192 121.573 120.400 -0.032 0.000 2.493 143 D HA 0.085 4.624 4.640 -0.168 0.000 0.240 143 D C -0.016 176.382 176.300 0.163 0.000 1.142 143 D CA 0.548 54.568 54.000 0.033 0.000 0.872 143 D CB 0.961 41.723 40.800 -0.062 0.000 1.173 143 D HN 0.234 nan 8.370 nan 0.000 0.467 144 I N 0.745 121.439 120.570 0.206 0.000 2.785 144 I HA 0.188 4.258 4.170 -0.168 0.000 0.293 144 I C -1.729 174.451 176.117 0.105 0.000 1.446 144 I CA -0.742 60.622 61.300 0.107 0.000 1.028 144 I CB 2.033 39.941 38.000 -0.152 0.000 1.349 144 I HN 0.125 nan 8.210 nan 0.000 0.438 145 N N 4.471 123.181 118.700 0.016 0.000 2.417 145 N HA 0.616 5.256 4.740 -0.168 0.000 0.274 145 N C -1.524 173.951 175.510 -0.059 0.000 0.987 145 N CA -0.318 52.741 53.050 0.014 0.000 0.912 145 N CB 2.109 40.598 38.487 0.003 0.000 1.177 145 N HN 0.242 nan 8.380 nan 0.000 0.490 146 V N 2.958 122.836 119.914 -0.061 0.000 2.435 146 V HA 0.418 4.437 4.120 -0.168 0.000 0.290 146 V C -0.081 175.934 176.094 -0.131 0.000 1.030 146 V CA -0.606 61.595 62.300 -0.165 0.000 0.881 146 V CB 1.430 33.127 31.823 -0.210 0.000 0.983 146 V HN 0.551 nan 8.190 nan 0.000 0.445 147 K N 3.891 124.164 120.400 -0.211 0.000 2.426 147 K HA 0.427 4.646 4.320 -0.168 0.000 0.254 147 K C -1.738 174.737 176.600 -0.209 0.000 0.936 147 K CA -0.569 55.652 56.287 -0.111 0.000 0.801 147 K CB 1.410 33.868 32.500 -0.070 0.000 1.139 147 K HN 0.628 nan 8.250 nan 0.000 0.424 148 W N 3.519 124.812 121.300 -0.011 0.000 2.469 148 W HA 0.406 4.967 4.660 -0.165 0.000 0.320 148 W C -0.120 176.377 176.519 -0.037 0.000 1.086 148 W CA -0.539 56.800 57.345 -0.010 0.000 1.211 148 W CB 1.508 30.976 29.460 0.014 0.000 1.298 148 W HN 0.257 nan 8.180 nan 0.000 0.525 149 K N 3.807 124.338 120.400 0.219 0.000 2.422 149 K HA 0.634 4.853 4.320 -0.168 0.000 0.251 149 K C -1.111 175.462 176.600 -0.045 0.000 0.933 149 K CA -0.921 55.392 56.287 0.044 0.000 0.798 149 K CB 2.395 34.877 32.500 -0.030 0.000 1.238 149 K HN 0.345 nan 8.250 nan 0.000 0.428 150 I N 2.341 122.803 120.570 -0.180 0.000 2.447 150 I HA 0.106 4.176 4.170 -0.168 0.000 0.287 150 I C -0.670 175.210 176.117 -0.394 0.000 1.023 150 I CA -0.581 60.462 61.300 -0.428 0.000 1.083 150 I CB 1.836 39.543 38.000 -0.488 0.000 1.245 150 I HN 0.674 nan 8.210 nan 0.000 0.434 151 D N 5.044 125.212 120.400 -0.386 0.000 2.737 151 D HA -0.210 4.329 4.640 -0.168 0.000 0.233 151 D C 1.156 177.362 176.300 -0.156 0.000 1.155 151 D CA 1.805 55.672 54.000 -0.220 0.000 0.667 151 D CB -0.978 39.741 40.800 -0.136 0.000 1.060 151 D HN 1.161 nan 8.370 nan 0.000 0.427 152 G N -1.140 107.567 108.800 -0.154 0.000 2.143 152 G HA2 -0.275 3.585 3.960 -0.168 0.000 0.248 152 G HA3 -0.275 3.585 3.960 -0.168 0.000 0.248 152 G C 0.223 175.072 174.900 -0.086 0.000 0.991 152 G CA 0.558 45.597 45.100 -0.102 0.000 0.689 152 G HN 0.799 nan 8.290 nan 0.000 0.522 153 S N -0.344 115.291 115.700 -0.107 0.000 2.449 153 S HA 0.533 4.902 4.470 -0.168 0.000 0.310 153 S C 0.123 174.688 174.600 -0.059 0.000 1.096 153 S CA -0.395 57.755 58.200 -0.083 0.000 1.095 153 S CB 1.340 64.477 63.200 -0.105 0.000 1.007 153 S HN 0.417 nan 8.310 nan 0.000 0.474 154 E N 2.175 122.360 120.200 -0.025 0.000 2.384 154 E HA 0.174 4.423 4.350 -0.168 0.000 0.266 154 E C -0.330 176.284 176.600 0.023 0.000 1.012 154 E CA -0.160 56.248 56.400 0.013 0.000 0.901 154 E CB 0.504 30.215 29.700 0.018 0.000 0.967 154 E HN 0.385 nan 8.360 nan 0.000 0.435 155 R N 2.727 123.269 120.500 0.072 0.000 2.513 155 R HA 0.166 4.406 4.340 -0.168 0.000 0.301 155 R C -0.162 176.198 176.300 0.100 0.000 0.968 155 R CA -0.044 56.094 56.100 0.064 0.000 0.872 155 R CB 1.064 31.392 30.300 0.047 0.000 1.177 155 R HN 0.629 nan 8.270 nan 0.000 0.444 156 Q N 1.526 121.366 119.800 0.066 0.000 2.548 156 Q HA 0.287 4.527 4.340 -0.168 0.000 0.230 156 Q C -0.212 175.818 176.000 0.051 0.000 0.899 156 Q CA -0.273 55.575 55.803 0.076 0.000 0.936 156 Q CB 0.274 29.049 28.738 0.061 0.000 1.114 156 Q HN 0.486 nan 8.270 nan 0.000 0.606 157 N N 1.149 119.867 118.700 0.029 0.000 2.292 157 N HA -0.000 4.639 4.740 -0.168 0.000 0.258 157 N C 0.557 176.059 175.510 -0.012 0.000 1.261 157 N CA 1.669 54.727 53.050 0.013 0.000 0.845 157 N CB 0.535 39.028 38.487 0.011 0.000 1.064 157 N HN 0.562 nan 8.380 nan 0.000 0.471 158 G N 0.505 109.297 108.800 -0.013 0.000 2.160 158 G HA2 -0.231 3.629 3.960 -0.168 0.000 0.244 158 G HA3 -0.231 3.629 3.960 -0.168 0.000 0.244 158 G C -0.217 174.638 174.900 -0.074 0.000 1.022 158 G CA 0.217 45.292 45.100 -0.042 0.000 0.741 158 G HN 0.477 nan 8.290 nan 0.000 0.508 159 V N 0.688 120.586 119.914 -0.026 0.000 2.472 159 V HA 0.746 4.765 4.120 -0.168 0.000 0.290 159 V C 0.579 176.705 176.094 0.054 0.000 1.037 159 V CA -0.568 61.732 62.300 -0.001 0.000 0.908 159 V CB 1.802 33.691 31.823 0.111 0.000 0.985 159 V HN 0.311 nan 8.190 nan 0.000 0.454 160 L N 4.983 126.243 121.223 0.062 0.000 2.410 160 L HA 0.633 4.872 4.340 -0.168 0.000 0.270 160 L C -0.630 176.302 176.870 0.103 0.000 0.983 160 L CA -0.498 54.392 54.840 0.084 0.000 0.822 160 L CB 2.203 44.296 42.059 0.056 0.000 1.285 160 L HN 0.586 nan 8.230 nan 0.000 0.409 161 N N 1.205 119.975 118.700 0.117 0.000 2.240 161 N HA 0.531 5.171 4.740 -0.168 0.000 0.302 161 N C -1.315 174.243 175.510 0.080 0.000 1.106 161 N CA -0.530 52.539 53.050 0.031 0.000 0.778 161 N CB 2.414 40.877 38.487 -0.040 0.000 1.431 161 N HN 0.383 nan 8.380 nan 0.000 0.479 162 S N 0.991 116.668 115.700 -0.039 0.000 2.720 162 S HA 0.416 4.786 4.470 -0.168 0.000 0.278 162 S C -1.530 173.131 174.600 0.102 0.000 1.172 162 S CA -0.721 57.562 58.200 0.139 0.000 1.019 162 S CB 0.491 63.764 63.200 0.122 0.000 1.049 162 S HN 0.391 nan 8.310 nan 0.000 0.483 163 W N 3.550 124.942 121.300 0.153 0.000 2.449 163 W HA 0.333 4.899 4.660 -0.158 0.000 0.331 163 W C 0.834 177.428 176.519 0.125 0.000 1.119 163 W CA -0.626 56.824 57.345 0.175 0.000 1.240 163 W CB 1.758 31.338 29.460 0.200 0.000 1.251 163 W HN 0.716 nan 8.180 nan 0.000 0.576 164 T N -0.647 114.087 114.554 0.300 0.000 2.882 164 T HA 0.127 4.377 4.350 -0.168 0.000 0.287 164 T C -0.022 174.780 174.700 0.170 0.000 1.014 164 T CA -0.716 61.480 62.100 0.160 0.000 1.049 164 T CB 1.191 70.084 68.868 0.042 0.000 1.001 164 T HN 0.142 nan 8.240 nan 0.000 0.525 165 D N 0.716 121.158 120.400 0.069 0.000 2.361 165 D HA 0.124 4.663 4.640 -0.168 0.000 0.239 165 D C 0.429 176.611 176.300 -0.198 0.000 1.200 165 D CA -0.133 53.866 54.000 -0.000 0.000 0.915 165 D CB 0.263 41.062 40.800 -0.002 0.000 1.170 165 D HN 0.663 nan 8.370 nan 0.000 0.444 166 Q N 0.699 120.280 119.800 -0.366 0.000 2.315 166 Q HA -0.056 4.184 4.340 -0.168 0.000 0.289 166 Q C -0.262 175.563 176.000 -0.292 0.000 1.044 166 Q CA 0.166 55.616 55.803 -0.589 0.000 0.920 166 Q CB 0.549 29.010 28.738 -0.461 0.000 1.214 166 Q HN 0.332 nan 8.270 nan 0.000 0.392 167 D N 1.382 121.619 120.400 -0.271 0.000 2.425 167 D HA -0.045 4.495 4.640 -0.168 0.000 0.247 167 D C 0.615 176.843 176.300 -0.121 0.000 1.147 167 D CA 0.289 54.196 54.000 -0.156 0.000 0.879 167 D CB 1.028 41.748 40.800 -0.134 0.000 1.179 167 D HN 0.692 nan 8.370 nan 0.000 0.456 168 S N 3.787 119.436 115.700 -0.085 0.000 2.453 168 S HA -0.092 4.278 4.470 -0.168 0.000 0.231 168 S C 1.412 175.979 174.600 -0.055 0.000 1.005 168 S CA 0.553 58.716 58.200 -0.062 0.000 0.949 168 S CB 0.240 63.414 63.200 -0.043 0.000 0.774 168 S HN 0.467 nan 8.310 nan 0.000 0.510 169 K N 1.403 121.769 120.400 -0.057 0.000 2.063 169 K HA 0.012 4.231 4.320 -0.168 0.000 0.204 169 K C 1.452 178.021 176.600 -0.052 0.000 1.039 169 K CA 1.440 57.699 56.287 -0.047 0.000 0.957 169 K CB -0.250 32.226 32.500 -0.040 0.000 0.764 169 K HN 0.585 nan 8.250 nan 0.000 0.447 170 D N -0.938 119.426 120.400 -0.060 0.000 2.379 170 D HA 0.046 4.585 4.640 -0.168 0.000 0.208 170 D C 0.072 176.322 176.300 -0.084 0.000 1.065 170 D CA 0.095 54.059 54.000 -0.060 0.000 0.848 170 D CB 0.507 41.282 40.800 -0.042 0.000 0.949 170 D HN -0.080 nan 8.370 nan 0.000 0.509 171 S N -0.946 114.692 115.700 -0.103 0.000 3.490 171 S HA -0.170 4.200 4.470 -0.168 0.000 0.301 171 S C 0.532 175.072 174.600 -0.100 0.000 1.233 171 S CA 0.995 59.118 58.200 -0.129 0.000 0.914 171 S CB -2.555 60.555 63.200 -0.150 0.000 1.047 171 S HN 0.872 nan 8.310 nan 0.000 0.602 172 T N -1.297 113.209 114.554 -0.081 0.000 2.923 172 T HA 0.761 5.010 4.350 -0.168 0.000 0.281 172 T C -0.318 174.269 174.700 -0.189 0.000 0.995 172 T CA -0.574 61.537 62.100 0.019 0.000 0.985 172 T CB 0.992 69.867 68.868 0.012 0.000 1.114 172 T HN 0.137 nan 8.240 nan 0.000 0.548 173 Y N -0.644 119.461 120.300 -0.325 0.000 2.528 173 Y HA 0.684 5.132 4.550 -0.169 0.000 0.335 173 Y C 0.515 175.942 175.900 -0.787 0.000 1.093 173 Y CA -0.948 56.867 58.100 -0.474 0.000 1.134 173 Y CB 2.453 40.630 38.460 -0.472 0.000 1.253 173 Y HN 0.756 nan 8.280 nan 0.000 0.478 174 S N 2.142 117.703 115.700 -0.231 0.000 2.548 174 S HA 0.793 5.162 4.470 -0.168 0.000 0.286 174 S C -1.095 173.572 174.600 0.111 0.000 1.098 174 S CA -0.824 57.344 58.200 -0.053 0.000 0.930 174 S CB 1.518 64.694 63.200 -0.041 0.000 1.070 174 S HN 0.605 nan 8.310 nan 0.000 0.480 175 M N 0.644 120.379 119.600 0.225 0.000 2.575 175 M HA 0.840 5.220 4.480 -0.168 0.000 0.284 175 M C -0.920 175.406 176.300 0.043 0.000 1.253 175 M CA -0.475 54.787 55.300 -0.063 0.000 0.861 175 M CB 2.075 34.318 32.600 -0.596 0.000 1.733 175 M HN 0.389 nan 8.290 nan 0.000 0.462 176 S N 0.977 116.684 115.700 0.011 0.000 2.532 176 S HA 0.820 5.189 4.470 -0.168 0.000 0.299 176 S C -1.453 173.198 174.600 0.084 0.000 1.105 176 S CA -0.434 57.894 58.200 0.214 0.000 1.018 176 S CB 1.595 65.011 63.200 0.360 0.000 1.021 176 S HN 0.974 nan 8.310 nan 0.000 0.483 177 S N 2.634 118.424 115.700 0.151 0.000 2.500 177 S HA 0.796 5.165 4.470 -0.168 0.000 0.301 177 S C -1.153 173.655 174.600 0.346 0.000 1.092 177 S CA -0.323 58.017 58.200 0.233 0.000 1.030 177 S CB 1.489 64.859 63.200 0.283 0.000 1.031 177 S HN 0.793 nan 8.310 nan 0.000 0.483 178 T N 4.299 118.983 114.554 0.216 0.000 2.928 178 T HA 0.449 4.698 4.350 -0.168 0.000 0.296 178 T C -1.383 173.182 174.700 -0.224 0.000 1.000 178 T CA -0.424 61.686 62.100 0.016 0.000 0.989 178 T CB 1.220 70.082 68.868 -0.010 0.000 1.005 178 T HN 0.516 nan 8.240 nan 0.000 0.442 179 L N 3.671 124.533 121.223 -0.603 0.000 2.287 179 L HA 0.667 4.907 4.340 -0.168 0.000 0.287 179 L C -0.419 176.208 176.870 -0.406 0.000 1.022 179 L CA 0.173 54.582 54.840 -0.718 0.000 0.814 179 L CB 1.179 42.405 42.059 -1.388 0.000 1.217 179 L HN 0.590 nan 8.230 nan 0.000 0.420 180 T N 6.767 121.172 114.554 -0.248 0.000 2.772 180 T HA 0.657 4.906 4.350 -0.168 0.000 0.288 180 T C -0.182 174.450 174.700 -0.114 0.000 0.994 180 T CA -0.243 61.756 62.100 -0.167 0.000 0.951 180 T CB 0.571 69.373 68.868 -0.110 0.000 0.933 180 T HN 0.469 nan 8.240 nan 0.000 0.447 181 L N 1.874 123.040 121.223 -0.094 0.000 2.256 181 L HA 0.717 4.957 4.340 -0.168 0.000 0.261 181 L C 0.955 177.820 176.870 -0.008 0.000 1.022 181 L CA -1.359 53.472 54.840 -0.015 0.000 0.828 181 L CB 1.324 43.422 42.059 0.065 0.000 1.374 181 L HN 0.564 nan 8.230 nan 0.000 0.436 182 T N -3.393 111.180 114.554 0.032 0.000 2.882 182 T HA 0.185 4.434 4.350 -0.168 0.000 0.287 182 T C 0.812 175.556 174.700 0.073 0.000 1.014 182 T CA -0.580 61.539 62.100 0.032 0.000 1.049 182 T CB 1.410 70.298 68.868 0.034 0.000 1.001 182 T HN 0.707 nan 8.240 nan 0.000 0.525 183 K N 0.808 121.242 120.400 0.058 0.000 2.044 183 K HA -0.239 3.981 4.320 -0.168 0.000 0.210 183 K C 1.436 178.121 176.600 0.142 0.000 1.049 183 K CA 2.280 58.633 56.287 0.110 0.000 0.927 183 K CB -0.438 32.102 32.500 0.066 0.000 0.713 183 K HN 0.683 nan 8.250 nan 0.000 0.443 184 D N 0.505 120.956 120.400 0.085 0.000 2.104 184 D HA -0.153 4.386 4.640 -0.168 0.000 0.194 184 D C 1.791 178.136 176.300 0.074 0.000 0.994 184 D CA 1.419 55.456 54.000 0.063 0.000 0.830 184 D CB -0.064 40.758 40.800 0.037 0.000 0.959 184 D HN 0.385 nan 8.370 nan 0.000 0.452 185 E N -0.768 119.496 120.200 0.107 0.000 2.058 185 E HA -0.221 4.028 4.350 -0.168 0.000 0.194 185 E C 1.982 178.725 176.600 0.239 0.000 0.997 185 E CA 0.816 57.307 56.400 0.152 0.000 0.801 185 E CB -0.237 29.559 29.700 0.161 0.000 0.746 185 E HN 0.403 nan 8.360 nan 0.000 0.450 186 Y N 1.974 122.348 120.300 0.123 0.000 2.181 186 Y HA -0.167 4.339 4.550 -0.072 0.000 0.288 186 Y C 1.739 177.757 175.900 0.197 0.000 1.146 186 Y CA 1.571 59.771 58.100 0.166 0.000 1.164 186 Y CB 0.029 38.491 38.460 0.003 0.000 0.982 186 Y HN -0.046 nan 8.280 nan 0.000 0.515 187 E N 0.248 120.432 120.200 -0.026 0.000 2.478 187 E HA -0.141 4.109 4.350 -0.168 0.000 0.198 187 E C 1.483 178.003 176.600 -0.134 0.000 1.046 187 E CA 0.728 57.050 56.400 -0.130 0.000 0.870 187 E CB -0.083 29.614 29.700 -0.004 0.000 0.818 187 E HN 0.662 nan 8.360 nan 0.000 0.527 188 R N 0.007 120.410 120.500 -0.162 0.000 2.359 188 R HA 0.153 4.392 4.340 -0.168 0.000 0.231 188 R C 0.378 176.351 176.300 -0.546 0.000 0.913 188 R CA 0.046 55.962 56.100 -0.305 0.000 1.075 188 R CB 0.181 30.298 30.300 -0.305 0.000 1.087 188 R HN 0.050 nan 8.270 nan 0.000 0.515 189 H N -0.606 118.429 119.070 -0.060 0.000 2.834 189 H HA 0.194 4.646 4.556 -0.172 0.000 0.369 189 H C -0.292 174.963 175.328 -0.122 0.000 1.174 189 H CA -1.004 54.974 56.048 -0.115 0.000 1.165 189 H CB 2.058 31.697 29.762 -0.205 0.000 1.820 189 H HN -0.083 nan 8.280 nan 0.000 0.558 190 N N 0.108 118.793 118.700 -0.026 0.000 2.333 190 N HA -0.031 4.608 4.740 -0.168 0.000 0.183 190 N C -0.258 175.192 175.510 -0.099 0.000 1.030 190 N CA 0.577 53.605 53.050 -0.037 0.000 0.867 190 N CB 0.533 39.000 38.487 -0.034 0.000 1.027 190 N HN 0.317 nan 8.380 nan 0.000 0.435 191 S N -0.524 114.996 115.700 -0.300 0.000 2.509 191 S HA 0.478 4.848 4.470 -0.168 0.000 0.297 191 S C -1.430 172.712 174.600 -0.764 0.000 1.118 191 S CA -0.381 57.597 58.200 -0.369 0.000 1.074 191 S CB 1.128 64.182 63.200 -0.244 0.000 1.038 191 S HN 0.206 nan 8.310 nan 0.000 0.498 192 Y N 0.654 120.684 120.300 -0.450 0.000 2.373 192 Y HA 0.491 4.967 4.550 -0.122 0.000 0.336 192 Y C 0.351 176.100 175.900 -0.251 0.000 0.979 192 Y CA -0.613 57.277 58.100 -0.350 0.000 1.080 192 Y CB 2.149 40.294 38.460 -0.526 0.000 1.190 192 Y HN 0.462 nan 8.280 nan 0.000 0.446 193 T N 2.582 117.168 114.554 0.054 0.000 2.886 193 T HA 0.342 4.591 4.350 -0.168 0.000 0.292 193 T C -1.358 173.266 174.700 -0.127 0.000 1.012 193 T CA -0.497 61.581 62.100 -0.038 0.000 0.982 193 T CB 1.288 70.105 68.868 -0.085 0.000 1.018 193 T HN 0.707 nan 8.240 nan 0.000 0.451 194 c N 3.558 121.962 118.600 -0.326 0.000 2.322 194 c HA 0.590 5.059 4.570 -0.168 0.000 0.324 194 c C -0.378 173.478 174.090 -0.390 0.000 1.284 194 c CA -0.412 55.521 56.329 -0.659 0.000 1.606 194 c CB -0.434 41.701 42.510 -0.625 0.000 2.251 194 c HN 0.881 nan 8.230 nan 0.000 0.502 195 E N 3.556 123.527 120.200 -0.381 0.000 2.216 195 E HA 0.540 4.790 4.350 -0.168 0.000 0.260 195 E C -0.899 175.566 176.600 -0.224 0.000 0.880 195 E CA -0.252 56.009 56.400 -0.232 0.000 0.765 195 E CB 1.838 31.441 29.700 -0.162 0.000 1.174 195 E HN 0.762 nan 8.360 nan 0.000 0.417 196 A N 2.935 125.644 122.820 -0.185 0.000 2.258 196 A HA 0.458 4.677 4.320 -0.168 0.000 0.316 196 A C -0.176 177.346 177.584 -0.105 0.000 1.279 196 A CA -0.477 51.457 52.037 -0.172 0.000 0.876 196 A CB 0.768 19.645 19.000 -0.206 0.000 1.170 196 A HN 0.444 nan 8.150 nan 0.000 0.520 197 T N 3.429 117.938 114.554 -0.074 0.000 2.799 197 T HA 0.519 4.769 4.350 -0.168 0.000 0.286 197 T C -0.543 174.168 174.700 0.019 0.000 0.973 197 T CA 0.059 62.142 62.100 -0.029 0.000 1.035 197 T CB 0.249 69.098 68.868 -0.033 0.000 0.932 197 T HN 0.709 nan 8.240 nan 0.000 0.469 198 H N 1.718 120.735 119.070 -0.087 0.000 3.038 198 H HA 0.248 4.704 4.556 -0.167 0.000 0.362 198 H C 0.338 175.642 175.328 -0.039 0.000 1.167 198 H CA -0.628 55.371 56.048 -0.082 0.000 1.197 198 H CB 1.544 31.232 29.762 -0.123 0.000 1.840 198 H HN 0.511 nan 8.280 nan 0.000 0.540 199 K N 0.968 121.045 120.400 -0.538 0.000 2.362 199 K HA -0.114 4.106 4.320 -0.168 0.000 0.202 199 K C 1.495 178.038 176.600 -0.095 0.000 1.045 199 K CA 1.811 57.925 56.287 -0.288 0.000 0.936 199 K CB 0.022 32.326 32.500 -0.326 0.000 0.747 199 K HN 0.618 nan 8.250 nan 0.000 0.467 200 T N -2.058 112.542 114.554 0.077 0.000 2.977 200 T HA -0.050 4.199 4.350 -0.168 0.000 0.271 200 T C 0.933 175.690 174.700 0.095 0.000 1.105 200 T CA 0.437 62.641 62.100 0.173 0.000 1.116 200 T CB 0.142 69.193 68.868 0.305 0.000 0.878 200 T HN 0.011 nan 8.240 nan 0.000 0.509 201 S N -0.263 115.477 115.700 0.066 0.000 2.537 201 S HA 0.459 4.828 4.470 -0.168 0.000 0.270 201 S C 0.913 175.518 174.600 0.009 0.000 1.142 201 S CA -0.117 58.104 58.200 0.034 0.000 0.870 201 S CB 1.635 64.857 63.200 0.036 0.000 1.112 201 S HN 0.354 nan 8.310 nan 0.000 0.466 202 T N 0.369 114.923 114.554 0.001 0.000 3.014 202 T HA 0.172 4.421 4.350 -0.168 0.000 0.263 202 T C 0.904 175.599 174.700 -0.009 0.000 1.078 202 T CA 0.422 62.517 62.100 -0.008 0.000 1.135 202 T CB -0.230 68.633 68.868 -0.009 0.000 0.895 202 T HN 0.374 nan 8.240 nan 0.000 0.480 203 S N 3.785 119.482 115.700 -0.006 0.000 2.516 203 S HA 0.339 4.708 4.470 -0.168 0.000 0.282 203 S C -2.326 172.266 174.600 -0.014 0.000 1.286 203 S CA -1.051 57.143 58.200 -0.011 0.000 1.066 203 S CB 0.516 63.712 63.200 -0.008 0.000 0.884 203 S HN 0.324 nan 8.310 nan 0.000 0.491 204 P HA 0.244 nan 4.420 nan 0.000 0.275 204 P C -0.631 176.642 177.300 -0.044 0.000 1.228 204 P CA -0.315 62.762 63.100 -0.039 0.000 0.786 204 P CB 0.370 32.038 31.700 -0.052 0.000 0.927 205 I N 2.009 122.545 120.570 -0.057 0.000 2.325 205 I HA 0.190 4.260 4.170 -0.168 0.000 0.291 205 I C -0.190 175.873 176.117 -0.089 0.000 1.019 205 I CA -0.591 60.672 61.300 -0.063 0.000 1.302 205 I CB 0.790 38.752 38.000 -0.063 0.000 1.401 205 I HN -0.036 nan 8.210 nan 0.000 0.485 206 V N 6.565 126.432 119.914 -0.078 0.000 2.459 206 V HA 0.494 4.513 4.120 -0.168 0.000 0.295 206 V C -0.165 175.880 176.094 -0.080 0.000 1.029 206 V CA -0.707 61.538 62.300 -0.092 0.000 0.874 206 V CB 1.812 33.590 31.823 -0.074 0.000 0.985 206 V HN 0.548 nan 8.190 nan 0.000 0.438 207 K N 2.576 122.917 120.400 -0.098 0.000 2.468 207 K HA 0.823 5.043 4.320 -0.168 0.000 0.252 207 K C -0.675 175.898 176.600 -0.046 0.000 0.932 207 K CA -0.273 55.974 56.287 -0.067 0.000 0.794 207 K CB 2.292 34.742 32.500 -0.082 0.000 1.241 207 K HN 0.979 nan 8.250 nan 0.000 0.428 208 S N 1.142 116.846 115.700 0.005 0.000 2.638 208 S HA 0.865 5.234 4.470 -0.168 0.000 0.274 208 S C -1.182 173.500 174.600 0.136 0.000 1.157 208 S CA -0.988 57.219 58.200 0.011 0.000 0.826 208 S CB 1.041 64.210 63.200 -0.053 0.000 1.139 208 S HN 0.469 nan 8.310 nan 0.000 0.474 209 F N -1.082 118.930 119.950 0.103 0.000 2.631 209 F HA 0.763 5.206 4.527 -0.141 0.000 0.308 209 F C -1.311 174.576 175.800 0.146 0.000 1.097 209 F CA -1.101 56.960 58.000 0.102 0.000 0.952 209 F CB 0.814 39.873 39.000 0.098 0.000 1.307 209 F HN 0.477 nan 8.300 nan 0.000 0.450 210 N N 1.506 120.377 118.700 0.284 0.000 2.487 210 N HA 0.376 5.016 4.740 -0.168 0.000 0.292 210 N C 0.530 176.289 175.510 0.415 0.000 1.108 210 N CA -0.748 52.436 53.050 0.224 0.000 0.956 210 N CB 1.890 40.450 38.487 0.123 0.000 1.176 210 N HN 0.716 nan 8.380 nan 0.000 0.484 211 R N 0.315 121.021 120.500 0.342 0.000 2.152 211 R HA -0.013 4.227 4.340 -0.168 0.000 0.232 211 R C -0.051 176.350 176.300 0.168 0.000 1.117 211 R CA 0.791 57.065 56.100 0.290 0.000 0.981 211 R CB -0.067 30.319 30.300 0.143 0.000 0.870 211 R HN 0.561 nan 8.270 nan 0.000 0.451 212 N N 0.000 118.775 118.700 0.125 0.000 1.763 212 N HA 0.000 4.639 4.740 -0.168 0.000 0.220 212 N CA 0.000 53.099 53.050 0.082 0.000 0.885 212 N CB 0.000 38.521 38.487 0.056 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667