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 1dba_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQIPLS LPVNLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLMYK DATA SEQUENCE VSNRFYGVPD RFSGSGSGTD FTLKISRVEA EDLGIYFcSQ SSHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.281 176.300 -0.032 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.804 40.800 0.006 0.000 0.688 2 V N 1.538 121.413 119.914 -0.065 0.000 2.341 2 V HA 0.057 4.178 4.120 0.001 0.000 0.248 2 V C 0.708 176.769 176.094 -0.055 0.000 1.107 2 V CA -0.409 61.825 62.300 -0.110 0.000 1.069 2 V CB 0.433 32.136 31.823 -0.200 0.000 1.177 2 V HN 0.335 nan 8.190 nan 0.000 0.492 3 V N 7.323 127.219 119.914 -0.029 0.000 2.509 3 V HA 0.011 4.132 4.120 0.001 0.000 0.297 3 V C 0.602 176.697 176.094 0.002 0.000 1.014 3 V CA 0.609 62.908 62.300 -0.002 0.000 1.127 3 V CB 0.295 32.121 31.823 0.005 0.000 0.925 3 V HN 0.677 nan 8.190 nan 0.000 0.480 4 M N 5.621 125.231 119.600 0.017 0.000 2.180 4 M HA 0.420 4.900 4.480 0.001 0.000 0.350 4 M C 0.061 176.389 176.300 0.048 0.000 1.125 4 M CA -0.137 55.176 55.300 0.021 0.000 1.031 4 M CB 1.531 34.133 32.600 0.003 0.000 1.623 4 M HN 0.784 nan 8.290 nan 0.000 0.451 5 T N 1.421 116.007 114.554 0.053 0.000 2.893 5 T HA 0.795 5.145 4.350 0.001 0.000 0.291 5 T C -0.742 174.004 174.700 0.077 0.000 1.028 5 T CA -0.925 61.213 62.100 0.063 0.000 0.995 5 T CB 2.255 71.152 68.868 0.048 0.000 1.051 5 T HN 0.688 nan 8.240 nan 0.000 0.470 6 Q N 1.749 121.601 119.800 0.088 0.000 2.345 6 Q HA 0.776 5.116 4.340 0.001 0.000 0.275 6 Q C -1.539 174.512 176.000 0.086 0.000 1.063 6 Q CA -1.110 54.759 55.803 0.110 0.000 0.819 6 Q CB 2.377 31.207 28.738 0.154 0.000 1.356 6 Q HN 0.736 nan 8.270 nan 0.000 0.418 7 I N 1.665 122.284 120.570 0.082 0.000 2.722 7 I HA 0.501 4.672 4.170 0.001 0.000 0.295 7 I C -2.523 173.626 176.117 0.053 0.000 1.161 7 I CA -2.240 59.091 61.300 0.053 0.000 1.032 7 I CB 2.861 40.885 38.000 0.039 0.000 1.244 7 I HN 0.563 nan 8.210 nan 0.000 0.421 8 P HA 0.194 nan 4.420 nan 0.000 0.285 8 P C 0.421 177.733 177.300 0.021 0.000 1.269 8 P CA -0.596 62.518 63.100 0.023 0.000 0.844 8 P CB 1.833 33.540 31.700 0.012 0.000 1.094 9 L N 0.964 122.191 121.223 0.006 0.000 2.013 9 L HA -0.075 4.266 4.340 0.001 0.000 0.212 9 L C 0.930 177.796 176.870 -0.007 0.000 1.073 9 L CA 2.127 56.964 54.840 -0.006 0.000 0.753 9 L CB -1.229 40.814 42.059 -0.027 0.000 0.890 9 L HN 0.360 nan 8.230 nan 0.000 0.432 10 S N -1.371 114.323 115.700 -0.010 0.000 2.621 10 S HA 0.625 5.096 4.470 0.001 0.000 0.302 10 S C -0.952 173.663 174.600 0.025 0.000 1.093 10 S CA -0.517 57.687 58.200 0.006 0.000 1.017 10 S CB 2.046 65.234 63.200 -0.019 0.000 1.077 10 S HN 0.142 nan 8.310 nan 0.000 0.517 11 L N 4.098 125.351 121.223 0.049 0.000 2.518 11 L HA 0.560 4.901 4.340 0.001 0.000 0.262 11 L C -3.003 173.911 176.870 0.073 0.000 0.982 11 L CA -1.983 52.884 54.840 0.046 0.000 0.873 11 L CB 1.267 43.344 42.059 0.029 0.000 1.198 11 L HN 0.283 nan 8.230 nan 0.000 0.427 12 P HA 0.295 nan 4.420 nan 0.000 0.271 12 P C -0.893 176.463 177.300 0.093 0.000 1.233 12 P CA 0.139 63.319 63.100 0.134 0.000 0.764 12 P CB 1.202 33.004 31.700 0.170 0.000 0.825 13 V N 4.306 124.271 119.914 0.085 0.000 3.102 13 V HA 0.382 4.503 4.120 0.001 0.000 0.312 13 V C -0.337 175.782 176.094 0.042 0.000 1.135 13 V CA -0.823 61.506 62.300 0.048 0.000 1.022 13 V CB 2.636 34.481 31.823 0.036 0.000 1.056 13 V HN 0.435 nan 8.190 nan 0.000 0.436 14 N N 2.320 121.032 118.700 0.021 0.000 2.400 14 N HA 0.505 5.246 4.740 0.001 0.000 0.288 14 N C -0.757 174.755 175.510 0.005 0.000 1.024 14 N CA -0.510 52.547 53.050 0.012 0.000 0.894 14 N CB 2.106 40.596 38.487 0.003 0.000 1.173 14 N HN 0.466 nan 8.380 nan 0.000 0.487 15 L N 1.191 122.418 121.223 0.006 0.000 2.593 15 L HA -0.051 4.290 4.340 0.001 0.000 0.287 15 L C 1.682 178.548 176.870 -0.007 0.000 1.243 15 L CA 0.706 55.548 54.840 0.002 0.000 0.890 15 L CB -0.159 41.903 42.059 0.006 0.000 1.134 15 L HN 0.955 nan 8.230 nan 0.000 0.502 16 G N 1.378 110.169 108.800 -0.015 0.000 2.493 16 G HA2 -0.209 3.752 3.960 0.001 0.000 0.206 16 G HA3 -0.209 3.752 3.960 0.001 0.000 0.206 16 G C 0.093 174.976 174.900 -0.030 0.000 1.109 16 G CA -0.203 44.885 45.100 -0.019 0.000 0.689 16 G HN 0.588 nan 8.290 nan 0.000 0.516 17 D N 1.993 122.375 120.400 -0.029 0.000 2.363 17 D HA 0.500 5.141 4.640 0.001 0.000 0.240 17 D C 1.129 177.391 176.300 -0.063 0.000 1.236 17 D CA 0.539 54.516 54.000 -0.038 0.000 0.927 17 D CB 0.499 41.281 40.800 -0.029 0.000 1.150 17 D HN 0.841 nan 8.370 nan 0.000 0.458 18 Q N -0.529 119.229 119.800 -0.070 0.000 2.212 18 Q HA 0.731 5.072 4.340 0.001 0.000 0.238 18 Q C -1.109 174.831 176.000 -0.099 0.000 0.955 18 Q CA -0.994 54.748 55.803 -0.102 0.000 0.906 18 Q CB 1.470 30.149 28.738 -0.098 0.000 1.215 18 Q HN 0.375 nan 8.270 nan 0.000 0.478 19 A N 0.718 123.457 122.820 -0.136 0.000 2.569 19 A HA 0.837 5.157 4.320 0.001 0.000 0.290 19 A C -1.210 176.274 177.584 -0.168 0.000 1.136 19 A CA -0.783 51.176 52.037 -0.129 0.000 0.710 19 A CB 2.075 20.994 19.000 -0.135 0.000 1.303 19 A HN 0.638 nan 8.150 nan 0.000 0.413 20 S N 0.080 115.689 115.700 -0.152 0.000 2.653 20 S HA 0.452 4.923 4.470 0.001 0.000 0.268 20 S C -1.076 173.441 174.600 -0.139 0.000 1.153 20 S CA -0.285 57.816 58.200 -0.166 0.000 1.036 20 S CB 0.597 63.729 63.200 -0.114 0.000 1.103 20 S HN 0.551 nan 8.310 nan 0.000 0.466 21 I N 2.664 123.116 120.570 -0.198 0.000 2.577 21 I HA 0.599 4.770 4.170 0.001 0.000 0.300 21 I C 0.613 176.730 176.117 -0.001 0.000 0.990 21 I CA 0.133 61.379 61.300 -0.090 0.000 1.283 21 I CB 1.553 39.490 38.000 -0.105 0.000 1.411 21 I HN 0.604 nan 8.210 nan 0.000 0.515 22 S N 4.624 120.394 115.700 0.116 0.000 2.599 22 S HA 0.835 5.305 4.470 0.001 0.000 0.294 22 S C -0.951 173.817 174.600 0.280 0.000 1.094 22 S CA -0.557 57.749 58.200 0.177 0.000 0.931 22 S CB 1.691 64.944 63.200 0.089 0.000 1.093 22 S HN 0.925 nan 8.310 nan 0.000 0.488 23 c N 2.619 121.409 118.600 0.316 0.000 3.173 23 c HA 0.917 5.487 4.570 0.001 0.000 0.310 23 c C -1.193 173.026 174.090 0.216 0.000 1.306 23 c CA -0.480 56.003 56.329 0.256 0.000 1.426 23 c CB 1.249 43.908 42.510 0.249 0.000 1.800 23 c HN 1.320 nan 8.230 nan 0.000 0.470 24 R N 2.327 122.917 120.500 0.150 0.000 2.668 24 R HA 0.702 5.043 4.340 0.001 0.000 0.272 24 R C -1.624 174.737 176.300 0.102 0.000 1.019 24 R CA -0.001 56.171 56.100 0.120 0.000 0.894 24 R CB 2.003 32.338 30.300 0.059 0.000 1.228 24 R HN 0.865 nan 8.270 nan 0.000 0.460 25 S N 0.846 116.608 115.700 0.103 0.000 2.472 25 S HA 0.189 4.659 4.470 0.001 0.000 0.303 25 S C 0.886 175.496 174.600 0.017 0.000 1.099 25 S CA -0.164 58.080 58.200 0.073 0.000 1.077 25 S CB 1.631 64.920 63.200 0.150 0.000 1.031 25 S HN 0.739 nan 8.310 nan 0.000 0.487 26 S N 3.420 119.113 115.700 -0.013 0.000 2.383 26 S HA -0.092 4.379 4.470 0.001 0.000 0.229 26 S C 1.500 176.078 174.600 -0.036 0.000 1.030 26 S CA 2.257 60.442 58.200 -0.025 0.000 1.002 26 S CB -0.216 62.962 63.200 -0.035 0.000 0.829 26 S HN 0.872 nan 8.310 nan 0.000 0.467 27 S N 0.912 116.623 115.700 0.017 0.000 2.874 27 S HA 0.084 4.554 4.470 0.001 0.000 0.271 27 S C 0.922 175.541 174.600 0.031 0.000 1.061 27 S CA 0.404 58.613 58.200 0.015 0.000 1.029 27 S CB -0.912 62.285 63.200 -0.004 0.000 0.925 27 S HN 0.658 nan 8.310 nan 0.000 0.459 28 N N 2.123 120.856 118.700 0.055 0.000 2.421 28 N HA 0.248 4.989 4.740 0.001 0.000 0.201 28 N C 1.183 176.722 175.510 0.049 0.000 1.198 28 N CA 0.921 54.006 53.050 0.058 0.000 0.838 28 N CB -0.617 37.922 38.487 0.087 0.000 1.011 28 N HN 0.909 nan 8.380 nan 0.000 0.463 29 G N -0.384 108.439 108.800 0.037 0.000 2.160 29 G HA2 -0.330 3.631 3.960 0.001 0.000 0.251 29 G HA3 -0.330 3.631 3.960 0.001 0.000 0.251 29 G C -0.463 174.434 174.900 -0.005 0.000 1.008 29 G CA 0.257 45.368 45.100 0.019 0.000 0.724 29 G HN 0.651 nan 8.290 nan 0.000 0.514 30 N N -0.894 117.798 118.700 -0.013 0.000 2.272 30 N HA 0.653 5.394 4.740 0.001 0.000 0.305 30 N C -0.717 174.590 175.510 -0.339 0.000 1.103 30 N CA -0.473 52.479 53.050 -0.164 0.000 0.791 30 N CB 1.309 39.692 38.487 -0.174 0.000 1.356 30 N HN 0.005 nan 8.380 nan 0.000 0.486 31 T N 2.318 116.594 114.554 -0.463 0.000 2.772 31 T HA 0.253 4.603 4.350 0.001 0.000 0.288 31 T C -0.966 173.330 174.700 -0.673 0.000 0.994 31 T CA -0.124 61.742 62.100 -0.390 0.000 0.951 31 T CB 0.086 68.881 68.868 -0.121 0.000 0.933 31 T HN 0.334 nan 8.240 nan 0.000 0.447 32 Y N 3.505 123.703 120.300 -0.169 0.000 2.812 32 Y HA 0.454 5.005 4.550 0.001 0.000 0.354 32 Y C 0.048 175.573 175.900 -0.625 0.000 1.276 32 Y CA -0.868 57.033 58.100 -0.332 0.000 1.639 32 Y CB -0.020 38.373 38.460 -0.112 0.000 1.741 32 Y HN 0.442 nan 8.280 nan 0.000 0.479 33 L N 3.183 123.985 121.223 -0.701 0.000 2.272 33 L HA 0.514 4.854 4.340 0.001 0.000 0.289 33 L C -0.673 175.704 176.870 -0.821 0.000 1.032 33 L CA -0.171 54.174 54.840 -0.826 0.000 0.810 33 L CB 0.383 41.740 42.059 -1.170 0.000 1.205 33 L HN 0.348 nan 8.230 nan 0.000 0.422 34 H N 2.633 121.464 119.070 -0.399 0.000 2.771 34 H HA 0.341 4.898 4.556 0.001 0.000 0.367 34 H C -1.655 173.305 175.328 -0.613 0.000 1.172 34 H CA -0.593 55.240 56.048 -0.358 0.000 1.186 34 H CB 1.240 30.827 29.762 -0.291 0.000 1.790 34 H HN 0.610 nan 8.280 nan 0.000 0.556 35 W N 1.573 122.732 121.300 -0.235 0.000 2.424 35 W HA 0.322 4.983 4.660 0.001 0.000 0.318 35 W C -0.950 175.365 176.519 -0.340 0.000 1.016 35 W CA -0.567 56.678 57.345 -0.167 0.000 1.268 35 W CB 0.608 30.068 29.460 0.000 0.000 1.297 35 W HN 0.405 nan 8.180 nan 0.000 0.428 36 Y N 3.200 123.739 120.300 0.399 0.000 2.335 36 Y HA 0.560 5.110 4.550 0.001 0.000 0.323 36 Y C 0.057 176.157 175.900 0.333 0.000 1.224 36 Y CA -1.205 57.086 58.100 0.318 0.000 1.241 36 Y CB 0.958 39.580 38.460 0.270 0.000 1.235 36 Y HN 0.177 nan 8.280 nan 0.000 0.492 37 L N 2.771 124.169 121.223 0.292 0.000 2.356 37 L HA 0.485 4.825 4.340 0.001 0.000 0.277 37 L C -0.986 175.929 176.870 0.075 0.000 0.996 37 L CA -0.801 54.026 54.840 -0.022 0.000 0.822 37 L CB 1.843 43.775 42.059 -0.213 0.000 1.256 37 L HN 0.729 nan 8.230 nan 0.000 0.413 38 Q N 3.691 123.538 119.800 0.078 0.000 2.413 38 Q HA 0.393 4.734 4.340 0.001 0.000 0.258 38 Q C -0.903 175.118 176.000 0.034 0.000 1.037 38 Q CA -0.755 55.116 55.803 0.114 0.000 0.764 38 Q CB 0.957 29.862 28.738 0.279 0.000 1.217 38 Q HN 0.633 nan 8.270 nan 0.000 0.490 39 K N 4.007 124.415 120.400 0.014 0.000 2.355 39 K HA 0.215 4.535 4.320 0.001 0.000 0.270 39 K C -2.310 174.305 176.600 0.025 0.000 1.003 39 K CA -1.253 55.040 56.287 0.011 0.000 0.957 39 K CB 0.428 32.937 32.500 0.016 0.000 0.939 39 K HN 0.452 nan 8.250 nan 0.000 0.482 40 P HA -0.006 nan 4.420 nan 0.000 0.265 40 P C -0.229 177.088 177.300 0.028 0.000 1.193 40 P CA 0.198 63.317 63.100 0.032 0.000 0.765 40 P CB 0.434 32.154 31.700 0.034 0.000 0.823 41 G N 1.958 110.775 108.800 0.028 0.000 2.325 41 G HA2 -0.219 3.742 3.960 0.001 0.000 0.274 41 G HA3 -0.219 3.742 3.960 0.001 0.000 0.274 41 G C -0.286 174.623 174.900 0.015 0.000 0.921 41 G CA 0.197 45.309 45.100 0.019 0.000 1.340 41 G HN 0.752 nan 8.290 nan 0.000 0.447 42 Q N -1.267 118.541 119.800 0.013 0.000 2.919 42 Q HA 0.544 4.885 4.340 0.001 0.000 0.323 42 Q C -0.550 175.449 176.000 -0.001 0.000 0.829 42 Q CA -0.343 55.465 55.803 0.008 0.000 0.803 42 Q CB 1.057 29.805 28.738 0.017 0.000 1.423 42 Q HN 0.810 nan 8.270 nan 0.000 0.478 43 S N 0.192 115.886 115.700 -0.009 0.000 2.537 43 S HA 0.703 5.173 4.470 0.001 0.000 0.301 43 S C -2.686 171.900 174.600 -0.023 0.000 1.092 43 S CA -1.320 56.858 58.200 -0.037 0.000 1.048 43 S CB 1.440 64.611 63.200 -0.049 0.000 1.053 43 S HN 0.287 nan 8.310 nan 0.000 0.501 44 P HA 0.097 nan 4.420 nan 0.000 0.266 44 P C -0.721 176.613 177.300 0.056 0.000 1.186 44 P CA 0.182 63.279 63.100 -0.004 0.000 0.767 44 P CB 0.334 31.923 31.700 -0.186 0.000 0.820 45 K N 1.844 122.343 120.400 0.166 0.000 2.397 45 K HA 0.381 4.701 4.320 0.001 0.000 0.253 45 K C -0.659 176.101 176.600 0.267 0.000 0.932 45 K CA -0.940 55.448 56.287 0.168 0.000 0.795 45 K CB 1.406 33.975 32.500 0.115 0.000 1.159 45 K HN 0.396 nan 8.250 nan 0.000 0.424 46 L N 5.568 126.896 121.223 0.175 0.000 2.455 46 L HA 0.065 4.405 4.340 0.001 0.000 0.272 46 L C 0.461 177.305 176.870 -0.043 0.000 1.174 46 L CA 0.448 55.270 54.840 -0.030 0.000 0.869 46 L CB 0.580 42.331 42.059 -0.513 0.000 1.130 46 L HN 0.801 nan 8.230 nan 0.000 0.474 47 L N 4.438 125.641 121.223 -0.033 0.000 2.433 47 L HA 0.188 4.528 4.340 0.001 0.000 0.200 47 L C 0.106 177.028 176.870 0.087 0.000 1.059 47 L CA 0.361 55.214 54.840 0.021 0.000 0.835 47 L CB 0.309 42.377 42.059 0.016 0.000 1.076 47 L HN 0.547 nan 8.230 nan 0.000 0.481 48 M N -0.105 119.566 119.600 0.118 0.000 2.213 48 M HA 0.328 4.809 4.480 0.001 0.000 0.286 48 M C -1.440 174.982 176.300 0.202 0.000 1.008 48 M CA -0.577 54.816 55.300 0.155 0.000 0.937 48 M CB 1.629 34.374 32.600 0.243 0.000 1.600 48 M HN 0.053 nan 8.290 nan 0.000 0.450 49 Y N 1.207 121.579 120.300 0.119 0.000 2.509 49 Y HA 0.689 5.240 4.550 0.001 0.000 0.341 49 Y C -0.206 175.753 175.900 0.099 0.000 1.038 49 Y CA -1.594 56.633 58.100 0.213 0.000 1.089 49 Y CB 1.087 39.697 38.460 0.251 0.000 1.241 49 Y HN 0.726 nan 8.280 nan 0.000 0.468 50 K N 2.643 123.082 120.400 0.065 0.000 3.490 50 K HA -0.237 4.084 4.320 0.001 0.000 0.273 50 K C 0.322 176.826 176.600 -0.161 0.000 0.916 50 K CA 0.855 57.052 56.287 -0.150 0.000 0.718 50 K CB -1.331 31.136 32.500 -0.055 0.000 1.477 50 K HN 0.893 nan 8.250 nan 0.000 0.452 51 V N -2.668 117.159 119.914 -0.145 0.000 0.456 51 V HA -0.471 3.649 4.120 0.001 0.000 0.092 51 V C 1.257 177.375 176.094 0.041 0.000 2.503 51 V CA 2.732 65.026 62.300 -0.009 0.000 3.694 51 V CB -1.303 30.546 31.823 0.043 0.000 0.970 51 V HN 0.874 nan 8.190 nan 0.000 1.019 52 S N -2.075 113.594 115.700 -0.053 0.000 2.787 52 S HA 0.278 4.749 4.470 0.001 0.000 0.255 52 S C 0.059 174.583 174.600 -0.127 0.000 1.051 52 S CA -0.048 58.119 58.200 -0.054 0.000 1.124 52 S CB 0.227 63.406 63.200 -0.035 0.000 1.104 52 S HN 0.651 nan 8.310 nan 0.000 0.623 53 N N 2.639 121.175 118.700 -0.274 0.000 2.437 53 N HA 0.339 5.080 4.740 0.001 0.000 0.259 53 N C -0.238 175.038 175.510 -0.390 0.000 0.983 53 N CA -0.308 52.489 53.050 -0.422 0.000 0.937 53 N CB 1.355 39.361 38.487 -0.802 0.000 1.122 53 N HN 0.324 nan 8.380 nan 0.000 0.499 54 R N 0.718 121.124 120.500 -0.157 0.000 2.919 54 R HA 0.179 4.519 4.340 0.001 0.000 0.284 54 R C -0.267 176.094 176.300 0.102 0.000 1.104 54 R CA 0.284 56.375 56.100 -0.015 0.000 1.207 54 R CB 0.430 30.734 30.300 0.007 0.000 1.162 54 R HN 0.405 nan 8.270 nan 0.000 0.561 55 F N -0.279 119.656 119.950 -0.025 0.000 2.598 55 F HA 0.311 4.838 4.527 0.001 0.000 0.327 55 F C -0.734 175.038 175.800 -0.046 0.000 1.057 55 F CA -1.583 56.416 58.000 -0.002 0.000 0.957 55 F CB 0.838 39.916 39.000 0.130 0.000 1.278 55 F HN 0.277 nan 8.300 nan 0.000 0.484 56 Y N 3.183 123.162 120.300 -0.534 0.000 2.802 56 Y HA 0.314 4.864 4.550 0.001 0.000 0.333 56 Y C 1.346 177.147 175.900 -0.164 0.000 1.244 56 Y CA 1.273 59.153 58.100 -0.367 0.000 1.558 56 Y CB -0.322 37.813 38.460 -0.542 0.000 1.233 56 Y HN 0.837 nan 8.280 nan 0.000 0.547 57 G N 0.972 109.810 108.800 0.064 0.000 2.659 57 G HA2 -0.321 3.640 3.960 0.001 0.000 0.212 57 G HA3 -0.321 3.640 3.960 0.001 0.000 0.212 57 G C 0.156 175.094 174.900 0.063 0.000 1.226 57 G CA -0.270 44.870 45.100 0.066 0.000 0.739 57 G HN 1.082 nan 8.290 nan 0.000 0.528 58 V N 3.497 123.449 119.914 0.063 0.000 2.694 58 V HA 0.551 4.672 4.120 0.001 0.000 0.306 58 V C -1.345 174.783 176.094 0.057 0.000 1.054 58 V CA -0.308 61.994 62.300 0.003 0.000 1.161 58 V CB 0.826 32.578 31.823 -0.118 0.000 0.916 58 V HN 0.365 nan 8.190 nan 0.000 0.490 59 P HA 0.384 nan 4.420 nan 0.000 0.279 59 P C -0.083 177.378 177.300 0.269 0.000 1.276 59 P CA -0.412 62.808 63.100 0.200 0.000 0.801 59 P CB 0.542 32.370 31.700 0.213 0.000 1.127 60 D N -0.490 120.004 120.400 0.156 0.000 2.403 60 D HA -0.096 4.544 4.640 0.001 0.000 0.227 60 D C 1.213 177.551 176.300 0.063 0.000 0.995 60 D CA 0.785 54.846 54.000 0.102 0.000 0.928 60 D CB -0.100 40.733 40.800 0.054 0.000 0.887 60 D HN 0.261 nan 8.370 nan 0.000 0.529 61 R N -0.819 119.716 120.500 0.058 0.000 2.300 61 R HA 0.105 4.445 4.340 0.001 0.000 0.199 61 R C 0.203 176.335 176.300 -0.281 0.000 0.920 61 R CA 0.057 56.064 56.100 -0.155 0.000 1.046 61 R CB 0.154 30.275 30.300 -0.299 0.000 0.984 61 R HN 0.118 nan 8.270 nan 0.000 0.493 62 F N 2.437 122.362 119.950 -0.043 0.000 2.560 62 F HA 0.180 4.707 4.527 0.001 0.000 0.338 62 F C 0.281 176.020 175.800 -0.102 0.000 1.201 62 F CA -0.533 57.420 58.000 -0.078 0.000 1.291 62 F CB 0.192 39.170 39.000 -0.036 0.000 1.627 62 F HN -0.132 nan 8.300 nan 0.000 0.588 63 S N 0.343 116.018 115.700 -0.041 0.000 2.568 63 S HA 0.555 5.026 4.470 0.001 0.000 0.282 63 S C 0.577 175.129 174.600 -0.079 0.000 1.338 63 S CA -0.445 57.725 58.200 -0.050 0.000 1.045 63 S CB 1.214 64.369 63.200 -0.075 0.000 0.873 63 S HN 0.573 nan 8.310 nan 0.000 0.516 64 G N -0.141 108.625 108.800 -0.057 0.000 2.574 64 G HA2 0.692 4.653 3.960 0.001 0.000 0.299 64 G HA3 0.692 4.653 3.960 0.001 0.000 0.299 64 G C -0.983 173.920 174.900 0.005 0.000 1.298 64 G CA -0.597 44.470 45.100 -0.055 0.000 0.952 64 G HN 0.740 nan 8.290 nan 0.000 0.477 65 S N -1.966 113.781 115.700 0.079 0.000 2.656 65 S HA 0.826 5.297 4.470 0.001 0.000 0.265 65 S C -0.100 174.619 174.600 0.199 0.000 1.110 65 S CA 0.744 58.999 58.200 0.093 0.000 0.821 65 S CB 1.127 64.344 63.200 0.028 0.000 1.099 65 S HN 2.599 nan 8.310 nan 0.000 0.471 66 G N 0.853 109.725 108.800 0.119 0.000 2.343 66 G HA2 0.438 4.399 3.960 0.001 0.000 0.562 66 G HA3 0.438 4.399 3.960 0.001 0.000 0.562 66 G C -0.926 173.923 174.900 -0.085 0.000 1.269 66 G CA 0.407 45.515 45.100 0.015 0.000 1.011 66 G HN 2.091 nan 8.290 nan 0.000 0.498 67 S N -2.058 113.381 115.700 -0.436 0.000 2.608 67 S HA 0.768 5.239 4.470 0.001 0.000 0.285 67 S C 1.004 175.339 174.600 -0.441 0.000 1.108 67 S CA 0.742 58.758 58.200 -0.308 0.000 0.858 67 S CB 1.166 64.309 63.200 -0.095 0.000 1.077 67 S HN 3.087 nan 8.310 nan 0.000 0.450 68 G N 1.577 110.265 108.800 -0.187 0.000 5.452 68 G HA2 -0.321 3.640 3.960 0.001 0.000 0.310 68 G HA3 -0.321 3.640 3.960 0.001 0.000 0.310 68 G C 0.730 175.556 174.900 -0.122 0.000 1.392 68 G CA 1.177 46.216 45.100 -0.100 0.000 0.942 68 G HN 1.779 nan 8.290 nan 0.000 0.776 69 T N 0.647 115.009 114.554 -0.320 0.000 3.130 69 T HA 0.375 4.726 4.350 0.001 0.000 0.288 69 T C -0.794 173.680 174.700 -0.377 0.000 0.936 69 T CA 0.696 62.652 62.100 -0.240 0.000 0.897 69 T CB 0.403 69.220 68.868 -0.084 0.000 1.178 69 T HN 0.431 nan 8.240 nan 0.000 0.543 70 D N 0.826 120.853 120.400 -0.621 0.000 2.505 70 D HA 0.519 5.159 4.640 0.001 0.000 0.250 70 D C -1.124 174.849 176.300 -0.545 0.000 1.164 70 D CA -0.294 53.470 54.000 -0.394 0.000 0.870 70 D CB 1.072 41.761 40.800 -0.185 0.000 1.160 70 D HN 0.131 nan 8.370 nan 0.000 0.549 71 F N 0.627 120.631 119.950 0.089 0.000 2.523 71 F HA 0.694 5.221 4.527 0.001 0.000 0.329 71 F C 0.598 176.539 175.800 0.234 0.000 1.061 71 F CA -0.701 57.392 58.000 0.155 0.000 0.967 71 F CB 2.092 41.206 39.000 0.191 0.000 1.218 71 F HN -0.015 nan 8.300 nan 0.000 0.480 72 T N 2.646 117.417 114.554 0.362 0.000 2.916 72 T HA 0.529 4.880 4.350 0.001 0.000 0.298 72 T C -1.683 172.978 174.700 -0.065 0.000 1.031 72 T CA -0.498 61.699 62.100 0.162 0.000 0.993 72 T CB 1.893 70.789 68.868 0.047 0.000 1.045 72 T HN 0.460 nan 8.240 nan 0.000 0.454 73 L N 3.623 124.602 121.223 -0.407 0.000 2.329 73 L HA 0.849 5.189 4.340 0.001 0.000 0.279 73 L C -0.834 175.776 176.870 -0.433 0.000 1.014 73 L CA -0.571 53.853 54.840 -0.692 0.000 0.814 73 L CB 1.107 42.280 42.059 -1.476 0.000 1.257 73 L HN 0.641 nan 8.230 nan 0.000 0.424 74 K N 4.646 124.849 120.400 -0.329 0.000 2.502 74 K HA 0.646 4.966 4.320 0.001 0.000 0.254 74 K C -1.390 175.005 176.600 -0.340 0.000 0.947 74 K CA -0.341 55.773 56.287 -0.287 0.000 0.834 74 K CB 0.971 33.356 32.500 -0.191 0.000 1.112 74 K HN 0.407 nan 8.250 nan 0.000 0.427 75 I N 2.137 122.452 120.570 -0.425 0.000 2.720 75 I HA 0.186 4.357 4.170 0.001 0.000 0.287 75 I C 1.337 177.240 176.117 -0.357 0.000 1.090 75 I CA 0.198 61.150 61.300 -0.580 0.000 1.384 75 I CB 1.720 39.374 38.000 -0.577 0.000 1.420 75 I HN 0.957 nan 8.210 nan 0.000 0.575 76 S N 4.594 120.099 115.700 -0.325 0.000 2.527 76 S HA 0.326 4.797 4.470 0.001 0.000 0.227 76 S C 0.683 175.196 174.600 -0.144 0.000 1.059 76 S CA 0.021 58.103 58.200 -0.197 0.000 0.919 76 S CB 0.291 63.390 63.200 -0.168 0.000 0.805 76 S HN 0.598 nan 8.310 nan 0.000 0.500 77 R N 1.592 122.004 120.500 -0.146 0.000 2.575 77 R HA 0.432 4.773 4.340 0.001 0.000 0.292 77 R C -1.351 174.890 176.300 -0.097 0.000 1.246 77 R CA -0.381 55.664 56.100 -0.092 0.000 0.973 77 R CB 1.901 32.163 30.300 -0.063 0.000 1.187 77 R HN 0.142 nan 8.270 nan 0.000 0.478 78 V N 2.286 122.151 119.914 -0.082 0.000 3.237 78 V HA 0.099 4.220 4.120 0.001 0.000 0.305 78 V C 0.665 176.752 176.094 -0.012 0.000 1.096 78 V CA 0.310 62.577 62.300 -0.055 0.000 1.130 78 V CB 0.890 32.693 31.823 -0.033 0.000 1.048 78 V HN 0.673 nan 8.190 nan 0.000 0.484 79 E N 0.367 120.582 120.200 0.026 0.000 2.413 79 E HA 0.504 4.854 4.350 0.001 0.000 0.277 79 E C 0.713 177.348 176.600 0.058 0.000 0.958 79 E CA -0.284 56.140 56.400 0.041 0.000 0.779 79 E CB 2.112 31.845 29.700 0.054 0.000 1.278 79 E HN 0.574 nan 8.360 nan 0.000 0.456 80 A N 1.224 124.073 122.820 0.048 0.000 1.915 80 A HA -0.307 4.014 4.320 0.001 0.000 0.220 80 A C 1.842 179.466 177.584 0.066 0.000 1.198 80 A CA 2.365 54.431 52.037 0.049 0.000 0.647 80 A CB -0.560 18.461 19.000 0.036 0.000 0.825 80 A HN 0.788 nan 8.150 nan 0.000 0.456 81 E N 0.081 120.326 120.200 0.076 0.000 2.114 81 E HA -0.259 4.091 4.350 0.001 0.000 0.199 81 E C 0.383 177.058 176.600 0.126 0.000 1.008 81 E CA 1.639 58.094 56.400 0.092 0.000 0.810 81 E CB -0.232 29.529 29.700 0.101 0.000 0.739 81 E HN 0.866 nan 8.360 nan 0.000 0.456 82 D N -0.347 120.158 120.400 0.176 0.000 2.587 82 D HA 0.134 4.775 4.640 0.001 0.000 0.233 82 D C -0.472 175.972 176.300 0.239 0.000 1.213 82 D CA -0.208 53.952 54.000 0.267 0.000 0.827 82 D CB 0.002 41.085 40.800 0.472 0.000 1.006 82 D HN -0.042 nan 8.370 nan 0.000 0.490 83 L N 0.594 121.903 121.223 0.144 0.000 2.334 83 L HA 0.764 5.104 4.340 0.001 0.000 0.277 83 L C 1.020 177.926 176.870 0.061 0.000 1.075 83 L CA 0.464 55.382 54.840 0.129 0.000 0.804 83 L CB 1.423 43.539 42.059 0.095 0.000 1.174 83 L HN 0.367 nan 8.230 nan 0.000 0.438 84 G N 2.590 111.411 108.800 0.036 0.000 2.345 84 G HA2 0.217 4.178 3.960 0.001 0.000 0.285 84 G HA3 0.217 4.178 3.960 0.001 0.000 0.285 84 G C -1.799 173.048 174.900 -0.089 0.000 1.297 84 G CA -0.976 44.093 45.100 -0.051 0.000 0.875 84 G HN 0.249 nan 8.290 nan 0.000 0.506 85 I N 0.818 121.299 120.570 -0.147 0.000 2.331 85 I HA 0.399 4.570 4.170 0.001 0.000 0.292 85 I C -0.797 175.136 176.117 -0.307 0.000 0.998 85 I CA -0.979 60.196 61.300 -0.208 0.000 1.267 85 I CB 0.411 38.236 38.000 -0.293 0.000 1.386 85 I HN 0.392 nan 8.210 nan 0.000 0.476 86 Y N 5.938 126.173 120.300 -0.109 0.000 2.353 86 Y HA 0.429 4.980 4.550 0.001 0.000 0.340 86 Y C -0.215 175.710 175.900 0.042 0.000 0.972 86 Y CA -0.273 57.882 58.100 0.091 0.000 1.157 86 Y CB 1.096 39.675 38.460 0.199 0.000 1.157 86 Y HN 0.307 nan 8.280 nan 0.000 0.495 87 F N 2.885 123.100 119.950 0.441 0.000 2.421 87 F HA 0.510 5.037 4.527 0.001 0.000 0.337 87 F C 0.189 176.123 175.800 0.224 0.000 1.105 87 F CA -1.150 57.055 58.000 0.342 0.000 1.049 87 F CB 0.977 40.196 39.000 0.365 0.000 1.139 87 F HN 0.482 nan 8.300 nan 0.000 0.479 88 c N 0.951 119.598 118.600 0.078 0.000 2.411 88 c HA 0.894 5.465 4.570 0.001 0.000 0.330 88 c C -0.189 173.740 174.090 -0.268 0.000 1.224 88 c CA -0.701 55.265 56.329 -0.606 0.000 1.770 88 c CB 0.779 42.574 42.510 -1.192 0.000 2.297 88 c HN 0.791 nan 8.230 nan 0.000 0.507 89 S N 1.460 116.939 115.700 -0.368 0.000 2.549 89 S HA 0.760 5.230 4.470 0.001 0.000 0.280 89 S C -1.215 173.203 174.600 -0.302 0.000 1.109 89 S CA -0.330 57.704 58.200 -0.277 0.000 0.905 89 S CB 1.665 64.782 63.200 -0.138 0.000 1.081 89 S HN 1.035 nan 8.310 nan 0.000 0.477 90 Q N 1.473 121.113 119.800 -0.266 0.000 2.331 90 Q HA 0.685 5.026 4.340 0.001 0.000 0.267 90 Q C -0.673 175.281 176.000 -0.076 0.000 1.006 90 Q CA -0.413 55.280 55.803 -0.182 0.000 0.818 90 Q CB 1.624 30.276 28.738 -0.144 0.000 1.276 90 Q HN 0.283 nan 8.270 nan 0.000 0.450 91 S N 1.634 117.359 115.700 0.042 0.000 2.602 91 S HA 0.119 4.590 4.470 0.001 0.000 0.240 91 S C 0.653 175.285 174.600 0.053 0.000 0.992 91 S CA -0.175 58.056 58.200 0.053 0.000 0.971 91 S CB 0.226 63.489 63.200 0.105 0.000 0.855 91 S HN 0.673 nan 8.310 nan 0.000 0.481 92 S N 1.428 117.247 115.700 0.197 0.000 2.447 92 S HA 0.066 4.536 4.470 0.001 0.000 0.233 92 S C 0.591 175.229 174.600 0.063 0.000 1.006 92 S CA 0.821 59.178 58.200 0.263 0.000 0.957 92 S CB 0.019 63.435 63.200 0.361 0.000 0.773 92 S HN 0.616 nan 8.310 nan 0.000 0.507 93 H N -1.626 117.440 119.070 -0.005 0.000 2.949 93 H HA 0.657 5.213 4.556 0.001 0.000 0.310 93 H C -1.112 174.195 175.328 -0.036 0.000 1.405 93 H CA -0.746 55.293 56.048 -0.015 0.000 1.253 93 H CB 1.691 31.451 29.762 -0.003 0.000 1.932 93 H HN 0.048 nan 8.280 nan 0.000 0.602 94 V N 2.656 122.637 119.914 0.113 0.000 2.655 94 V HA 0.328 4.449 4.120 0.001 0.000 0.301 94 V C -2.559 173.559 176.094 0.040 0.000 1.082 94 V CA -1.259 61.064 62.300 0.038 0.000 0.899 94 V CB 1.721 33.543 31.823 -0.003 0.000 1.014 94 V HN 0.598 nan 8.190 nan 0.000 0.429 95 P HA 0.535 nan 4.420 nan 0.000 0.297 95 P C -2.936 174.365 177.300 0.002 0.000 1.319 95 P CA -1.846 61.263 63.100 0.015 0.000 0.810 95 P CB 1.247 32.959 31.700 0.019 0.000 0.947 96 P HA 0.005 nan 4.420 nan 0.000 0.263 96 P C -0.038 177.171 177.300 -0.151 0.000 1.195 96 P CA 0.469 63.512 63.100 -0.095 0.000 0.762 96 P CB 0.286 31.913 31.700 -0.122 0.000 0.799 97 T N 0.607 115.057 114.554 -0.173 0.000 2.950 97 T HA 0.705 5.056 4.350 0.001 0.000 0.288 97 T C -0.516 174.039 174.700 -0.242 0.000 1.035 97 T CA -0.637 61.406 62.100 -0.094 0.000 1.028 97 T CB 0.962 69.824 68.868 -0.010 0.000 1.109 97 T HN 0.085 nan 8.240 nan 0.000 0.514 98 F N -0.111 119.839 119.950 0.000 0.000 2.508 98 F HA 0.647 5.174 4.527 0.001 0.000 0.325 98 F C 1.073 176.915 175.800 0.070 0.000 1.090 98 F CA -0.705 57.309 58.000 0.023 0.000 0.945 98 F CB 1.868 40.843 39.000 -0.042 0.000 1.156 98 F HN 0.998 nan 8.300 nan 0.000 0.463 99 G N 0.505 109.473 108.800 0.279 0.000 2.527 99 G HA2 0.369 4.329 3.960 0.001 0.000 0.248 99 G HA3 0.369 4.329 3.960 0.001 0.000 0.248 99 G C 1.005 176.118 174.900 0.354 0.000 1.231 99 G CA -0.207 45.030 45.100 0.228 0.000 0.838 99 G HN 0.966 nan 8.290 nan 0.000 0.570 100 G N -0.276 108.663 108.800 0.231 0.000 2.501 100 G HA2 0.395 4.356 3.960 0.001 0.000 0.220 100 G HA3 0.395 4.356 3.960 0.001 0.000 0.220 100 G C 1.102 176.101 174.900 0.164 0.000 1.114 100 G CA 1.018 46.246 45.100 0.214 0.000 0.757 100 G HN 2.055 nan 8.290 nan 0.000 0.559 101 G N -2.517 106.317 108.800 0.056 0.000 2.690 101 G HA2 0.212 4.172 3.960 0.001 0.000 0.686 101 G HA3 0.212 4.172 3.960 0.001 0.000 0.686 101 G C -0.600 174.243 174.900 -0.095 0.000 1.277 101 G CA -0.313 44.608 45.100 -0.300 0.000 0.799 101 G HN 0.755 nan 8.290 nan 0.000 0.613 102 T N 2.349 116.868 114.554 -0.059 0.000 3.011 102 T HA 0.454 4.805 4.350 0.001 0.000 0.303 102 T C -0.138 174.596 174.700 0.057 0.000 0.997 102 T CA -0.782 61.341 62.100 0.038 0.000 1.007 102 T CB 1.632 70.567 68.868 0.112 0.000 1.017 102 T HN 0.591 nan 8.240 nan 0.000 0.443 103 K N 3.387 123.807 120.400 0.034 0.000 2.349 103 K HA 0.268 4.588 4.320 0.001 0.000 0.288 103 K C -0.422 176.247 176.600 0.114 0.000 1.058 103 K CA -0.551 55.772 56.287 0.059 0.000 0.953 103 K CB 0.599 33.118 32.500 0.032 0.000 0.997 103 K HN 0.477 nan 8.250 nan 0.000 0.477 104 L N 4.735 126.059 121.223 0.168 0.000 2.281 104 L HA 0.202 4.542 4.340 0.001 0.000 0.285 104 L C 0.236 177.188 176.870 0.137 0.000 1.074 104 L CA 0.428 55.370 54.840 0.169 0.000 0.817 104 L CB 0.541 42.757 42.059 0.260 0.000 1.168 104 L HN 0.637 nan 8.230 nan 0.000 0.434 105 E N 4.149 124.428 120.200 0.132 0.000 2.359 105 E HA 0.491 4.841 4.350 0.001 0.000 0.266 105 E C -0.777 175.909 176.600 0.143 0.000 0.920 105 E CA -0.943 55.551 56.400 0.156 0.000 0.788 105 E CB 2.792 32.625 29.700 0.222 0.000 1.279 105 E HN 0.449 nan 8.360 nan 0.000 0.438 106 I N 1.694 122.340 120.570 0.127 0.000 2.428 106 I HA 0.130 4.301 4.170 0.001 0.000 0.289 106 I C 0.214 176.400 176.117 0.115 0.000 1.019 106 I CA -0.637 60.711 61.300 0.081 0.000 1.351 106 I CB 0.629 38.639 38.000 0.016 0.000 1.412 106 I HN 0.185 nan 8.210 nan 0.000 0.513 107 K N 6.496 126.948 120.400 0.087 0.000 2.379 107 K HA 0.236 4.556 4.320 0.001 0.000 0.284 107 K C -0.542 175.999 176.600 -0.098 0.000 1.044 107 K CA 0.124 56.475 56.287 0.106 0.000 0.974 107 K CB 0.440 32.992 32.500 0.087 0.000 0.962 107 K HN 0.439 nan 8.250 nan 0.000 0.474 108 R N 2.644 122.938 120.500 -0.343 0.000 2.686 108 R HA 0.516 4.856 4.340 0.001 0.000 0.286 108 R C -1.078 175.052 176.300 -0.282 0.000 0.969 108 R CA -0.876 54.850 56.100 -0.623 0.000 0.898 108 R CB 1.761 31.154 30.300 -1.512 0.000 1.183 108 R HN 0.813 nan 8.270 nan 0.000 0.456 109 A N 3.491 126.231 122.820 -0.133 0.000 2.548 109 A HA 0.021 4.342 4.320 0.001 0.000 0.247 109 A C -0.057 177.573 177.584 0.076 0.000 1.067 109 A CA 0.222 52.261 52.037 0.002 0.000 0.757 109 A CB -0.043 18.956 19.000 -0.002 0.000 0.996 109 A HN 0.681 nan 8.150 nan 0.000 0.504 110 D N 0.498 121.025 120.400 0.212 0.000 2.429 110 D HA 0.343 4.983 4.640 0.001 0.000 0.233 110 D C 0.298 176.746 176.300 0.246 0.000 1.202 110 D CA 1.818 56.014 54.000 0.326 0.000 0.879 110 D CB 0.668 41.621 40.800 0.255 0.000 1.212 110 D HN 0.814 nan 8.370 nan 0.000 0.465 111 A N 0.247 123.262 122.820 0.325 0.000 2.520 111 A HA 0.636 4.957 4.320 0.001 0.000 0.298 111 A C -0.838 176.919 177.584 0.288 0.000 1.051 111 A CA -0.546 51.633 52.037 0.238 0.000 0.690 111 A CB 1.694 20.812 19.000 0.197 0.000 1.281 111 A HN 0.544 nan 8.150 nan 0.000 0.402 112 A N 2.650 125.590 122.820 0.200 0.000 2.293 112 A HA 0.869 5.190 4.320 0.001 0.000 0.302 112 A C -2.493 175.150 177.584 0.098 0.000 1.119 112 A CA -1.773 50.361 52.037 0.162 0.000 0.823 112 A CB 0.025 19.108 19.000 0.137 0.000 1.097 112 A HN 0.603 nan 8.150 nan 0.000 0.491 113 P HA 0.090 nan 4.420 nan 0.000 0.271 113 P C -0.075 177.267 177.300 0.070 0.000 1.226 113 P CA 0.349 63.494 63.100 0.075 0.000 0.765 113 P CB 0.490 32.135 31.700 -0.091 0.000 0.835 114 T N 2.199 116.811 114.554 0.098 0.000 2.739 114 T HA 0.239 4.590 4.350 0.001 0.000 0.298 114 T C -0.039 174.711 174.700 0.082 0.000 0.929 114 T CA -0.526 61.617 62.100 0.070 0.000 1.014 114 T CB -0.172 68.735 68.868 0.065 0.000 0.914 114 T HN 0.216 nan 8.240 nan 0.000 0.509 115 V N 4.691 124.633 119.914 0.047 0.000 2.644 115 V HA 0.780 4.901 4.120 0.001 0.000 0.295 115 V C -0.447 175.663 176.094 0.027 0.000 1.053 115 V CA -0.281 62.044 62.300 0.043 0.000 0.987 115 V CB 1.797 33.608 31.823 -0.020 0.000 1.006 115 V HN 1.127 nan 8.190 nan 0.000 0.472 116 S N 7.068 122.790 115.700 0.037 0.000 2.575 116 S HA 0.549 5.020 4.470 0.001 0.000 0.278 116 S C -0.663 173.823 174.600 -0.189 0.000 1.139 116 S CA -0.401 57.745 58.200 -0.091 0.000 0.954 116 S CB 1.530 64.680 63.200 -0.083 0.000 1.054 116 S HN 0.885 nan 8.310 nan 0.000 0.483 117 I N 2.600 123.030 120.570 -0.234 0.000 2.498 117 I HA 0.660 4.831 4.170 0.001 0.000 0.301 117 I C -1.755 174.185 176.117 -0.295 0.000 0.984 117 I CA -1.036 60.204 61.300 -0.100 0.000 1.204 117 I CB 0.720 38.766 38.000 0.078 0.000 1.362 117 I HN 0.597 nan 8.210 nan 0.000 0.471 118 F N 7.449 127.465 119.950 0.110 0.000 2.539 118 F HA 0.522 5.050 4.527 0.001 0.000 0.318 118 F C -2.212 173.549 175.800 -0.066 0.000 1.135 118 F CA -1.930 56.069 58.000 -0.000 0.000 0.915 118 F CB 1.687 40.670 39.000 -0.028 0.000 1.176 118 F HN 0.282 nan 8.300 nan 0.000 0.440 119 P HA 0.266 nan 4.420 nan 0.000 0.279 119 P C -2.714 174.441 177.300 -0.243 0.000 1.252 119 P CA -1.938 60.937 63.100 -0.375 0.000 0.811 119 P CB 0.451 31.528 31.700 -1.037 0.000 1.035 120 P HA -0.062 nan 4.420 nan 0.000 0.253 120 P C 0.514 177.686 177.300 -0.213 0.000 1.159 120 P CA 0.816 63.702 63.100 -0.356 0.000 0.779 120 P CB -0.233 31.067 31.700 -0.667 0.000 0.745 121 S N 1.918 117.528 115.700 -0.149 0.000 2.576 121 S HA 0.048 4.518 4.470 0.001 0.000 0.272 121 S C 1.336 175.889 174.600 -0.078 0.000 1.352 121 S CA -0.040 58.103 58.200 -0.095 0.000 1.021 121 S CB 0.532 63.684 63.200 -0.080 0.000 0.887 121 S HN 0.369 nan 8.310 nan 0.000 0.542 122 S N 1.536 117.207 115.700 -0.049 0.000 2.368 122 S HA -0.136 4.334 4.470 0.001 0.000 0.225 122 S C 1.731 176.314 174.600 -0.029 0.000 1.030 122 S CA 1.360 59.543 58.200 -0.029 0.000 0.999 122 S CB -0.611 62.579 63.200 -0.017 0.000 0.844 122 S HN 0.883 nan 8.310 nan 0.000 0.459 123 E N 1.542 121.722 120.200 -0.034 0.000 2.106 123 E HA -0.202 4.148 4.350 0.001 0.000 0.192 123 E C 2.228 178.807 176.600 -0.035 0.000 0.984 123 E CA 0.874 57.256 56.400 -0.030 0.000 0.806 123 E CB -0.233 29.449 29.700 -0.030 0.000 0.750 123 E HN 0.598 nan 8.360 nan 0.000 0.458 124 Q N 1.295 121.065 119.800 -0.051 0.000 1.990 124 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 124 Q C 2.357 178.325 176.000 -0.054 0.000 0.980 124 Q CA 1.074 56.840 55.803 -0.061 0.000 0.832 124 Q CB -0.080 28.604 28.738 -0.091 0.000 0.897 124 Q HN 0.252 nan 8.270 nan 0.000 0.427 125 L N 0.555 121.744 121.223 -0.057 0.000 2.081 125 L HA -0.202 4.138 4.340 0.001 0.000 0.212 125 L C 2.391 179.256 176.870 -0.008 0.000 1.080 125 L CA 1.726 56.550 54.840 -0.027 0.000 0.754 125 L CB -0.703 41.351 42.059 -0.009 0.000 0.893 125 L HN 0.454 nan 8.230 nan 0.000 0.433 126 T N -4.461 110.087 114.554 -0.011 0.000 3.284 126 T HA 0.018 4.368 4.350 0.001 0.000 0.252 126 T C 1.142 175.839 174.700 -0.006 0.000 1.144 126 T CA 0.643 62.740 62.100 -0.004 0.000 1.021 126 T CB -0.205 68.660 68.868 -0.005 0.000 0.984 126 T HN 0.416 nan 8.240 nan 0.000 0.545 127 S N -0.827 114.867 115.700 -0.011 0.000 2.847 127 S HA 0.557 5.027 4.470 0.001 0.000 0.254 127 S C 1.264 175.858 174.600 -0.009 0.000 1.039 127 S CA -0.175 58.018 58.200 -0.010 0.000 1.113 127 S CB 0.173 63.364 63.200 -0.015 0.000 1.092 127 S HN 1.131 nan 8.310 nan 0.000 0.620 128 G N 0.183 108.979 108.800 -0.007 0.000 2.255 128 G HA2 0.220 4.180 3.960 0.001 0.000 0.239 128 G HA3 0.220 4.180 3.960 0.001 0.000 0.239 128 G C 0.120 175.016 174.900 -0.007 0.000 1.083 128 G CA -0.316 44.785 45.100 0.001 0.000 0.826 128 G HN 1.263 nan 8.290 nan 0.000 0.493 129 G N -1.368 107.415 108.800 -0.029 0.000 2.706 129 G HA2 0.910 4.870 3.960 0.001 0.000 0.297 129 G HA3 0.910 4.870 3.960 0.001 0.000 0.297 129 G C -0.517 174.326 174.900 -0.095 0.000 1.403 129 G CA 0.049 45.122 45.100 -0.045 0.000 0.954 129 G HN 1.765 nan 8.290 nan 0.000 0.500 130 A N 1.245 123.985 122.820 -0.133 0.000 2.646 130 A HA 0.708 5.028 4.320 0.001 0.000 0.312 130 A C 0.119 177.540 177.584 -0.272 0.000 1.245 130 A CA -0.459 51.411 52.037 -0.278 0.000 0.755 130 A CB 0.745 19.489 19.000 -0.428 0.000 1.132 130 A HN 0.722 nan 8.150 nan 0.000 0.458 131 S N 1.107 116.670 115.700 -0.229 0.000 2.505 131 S HA 0.419 4.890 4.470 0.001 0.000 0.276 131 S C 0.489 174.946 174.600 -0.238 0.000 1.274 131 S CA -0.322 57.750 58.200 -0.214 0.000 1.053 131 S CB 0.863 63.966 63.200 -0.161 0.000 0.919 131 S HN 0.541 nan 8.310 nan 0.000 0.490 132 V N 3.838 123.599 119.914 -0.256 0.000 2.837 132 V HA 0.607 4.728 4.120 0.001 0.000 0.310 132 V C 0.056 176.097 176.094 -0.087 0.000 1.059 132 V CA -0.576 61.650 62.300 -0.122 0.000 1.004 132 V CB 1.695 33.485 31.823 -0.056 0.000 1.045 132 V HN 0.620 nan 8.190 nan 0.000 0.465 133 V N 1.367 121.341 119.914 0.099 0.000 2.888 133 V HA 0.486 4.606 4.120 0.001 0.000 0.309 133 V C -0.959 175.214 176.094 0.131 0.000 1.114 133 V CA -0.500 61.803 62.300 0.004 0.000 0.940 133 V CB 2.038 33.747 31.823 -0.191 0.000 1.021 133 V HN 1.043 nan 8.190 nan 0.000 0.426 134 c N 5.642 124.265 118.600 0.037 0.000 2.432 134 c HA 0.730 5.301 4.570 0.001 0.000 0.334 134 c C -1.119 172.931 174.090 -0.066 0.000 1.155 134 c CA -0.613 55.745 56.329 0.049 0.000 1.335 134 c CB -0.066 42.517 42.510 0.122 0.000 1.964 134 c HN 0.663 nan 8.230 nan 0.000 0.444 135 F N 6.421 126.497 119.950 0.210 0.000 2.410 135 F HA 0.541 5.069 4.527 0.001 0.000 0.349 135 F C 0.291 176.152 175.800 0.102 0.000 1.117 135 F CA -0.861 57.232 58.000 0.155 0.000 1.104 135 F CB 1.173 40.291 39.000 0.197 0.000 1.122 135 F HN 0.267 nan 8.300 nan 0.000 0.483 136 L N 5.313 126.690 121.223 0.258 0.000 2.297 136 L HA 0.353 4.693 4.340 0.001 0.000 0.277 136 L C -0.302 176.763 176.870 0.326 0.000 1.040 136 L CA -0.134 54.831 54.840 0.207 0.000 0.867 136 L CB 0.149 42.262 42.059 0.090 0.000 1.244 136 L HN 0.597 nan 8.230 nan 0.000 0.433 137 N N 2.415 121.265 118.700 0.250 0.000 2.443 137 N HA 0.219 4.960 4.740 0.001 0.000 0.293 137 N C 0.072 175.669 175.510 0.144 0.000 1.159 137 N CA -0.684 52.462 53.050 0.161 0.000 0.904 137 N CB 1.249 39.789 38.487 0.088 0.000 1.214 137 N HN 0.370 nan 8.380 nan 0.000 0.513 138 N N 0.027 118.734 118.700 0.013 0.000 2.689 138 N HA -0.222 4.519 4.740 0.001 0.000 0.263 138 N C -1.048 174.506 175.510 0.074 0.000 0.987 138 N CA 0.682 53.719 53.050 -0.021 0.000 0.782 138 N CB -1.307 37.182 38.487 0.004 0.000 0.903 138 N HN 0.381 nan 8.380 nan 0.000 0.547 139 F N -1.742 118.265 119.950 0.095 0.000 2.518 139 F HA 0.839 5.367 4.527 0.001 0.000 0.338 139 F C -0.179 175.809 175.800 0.312 0.000 1.065 139 F CA -1.476 56.581 58.000 0.096 0.000 1.012 139 F CB 1.029 39.965 39.000 -0.108 0.000 1.297 139 F HN 0.015 nan 8.300 nan 0.000 0.489 140 Y N 1.070 121.698 120.300 0.546 0.000 2.474 140 Y HA 0.413 4.964 4.550 0.001 0.000 0.326 140 Y C -2.992 173.259 175.900 0.585 0.000 1.160 140 Y CA -2.252 56.169 58.100 0.534 0.000 1.056 140 Y CB 2.041 40.678 38.460 0.296 0.000 1.330 140 Y HN 0.537 nan 8.280 nan 0.000 0.447 141 P HA 0.071 nan 4.420 nan 0.000 0.273 141 P C -0.084 177.410 177.300 0.324 0.000 1.250 141 P CA -0.111 62.888 63.100 -0.168 0.000 0.793 141 P CB 1.200 32.768 31.700 -0.219 0.000 1.011 142 K N -0.104 120.328 120.400 0.054 0.000 2.442 142 K HA -0.095 4.225 4.320 0.001 0.000 0.199 142 K C 0.380 177.161 176.600 0.302 0.000 1.044 142 K CA 0.787 57.156 56.287 0.136 0.000 0.941 142 K CB -0.128 32.039 32.500 -0.555 0.000 0.759 142 K HN 0.426 nan 8.250 nan 0.000 0.472 143 D N 0.833 121.335 120.400 0.171 0.000 2.348 143 D HA 0.171 4.812 4.640 0.001 0.000 0.253 143 D C -0.645 175.791 176.300 0.226 0.000 1.161 143 D CA 0.357 54.442 54.000 0.142 0.000 0.876 143 D CB 0.840 41.656 40.800 0.026 0.000 1.160 143 D HN 0.154 nan 8.370 nan 0.000 0.459 144 I N 2.131 122.818 120.570 0.196 0.000 2.828 144 I HA 0.200 4.371 4.170 0.001 0.000 0.295 144 I C -1.903 174.245 176.117 0.052 0.000 1.459 144 I CA -0.698 60.629 61.300 0.045 0.000 1.015 144 I CB 2.362 40.140 38.000 -0.370 0.000 1.345 144 I HN 0.114 nan 8.210 nan 0.000 0.449 145 N N 5.869 124.567 118.700 -0.003 0.000 2.623 145 N HA 0.454 5.195 4.740 0.001 0.000 0.256 145 N C -1.487 174.003 175.510 -0.033 0.000 1.045 145 N CA -0.531 52.526 53.050 0.012 0.000 0.863 145 N CB 1.471 39.966 38.487 0.014 0.000 1.182 145 N HN 0.457 nan 8.380 nan 0.000 0.523 146 V N 1.690 121.583 119.914 -0.035 0.000 2.432 146 V HA 0.598 4.719 4.120 0.001 0.000 0.275 146 V C 0.114 176.180 176.094 -0.046 0.000 1.043 146 V CA -0.576 61.674 62.300 -0.083 0.000 0.925 146 V CB 0.710 32.480 31.823 -0.088 0.000 0.985 146 V HN 0.571 nan 8.190 nan 0.000 0.466 147 K N 3.132 123.459 120.400 -0.121 0.000 2.238 147 K HA 0.554 4.875 4.320 0.001 0.000 0.239 147 K C -1.730 174.714 176.600 -0.260 0.000 0.987 147 K CA -0.783 55.465 56.287 -0.066 0.000 0.857 147 K CB 2.007 34.480 32.500 -0.046 0.000 1.154 147 K HN 0.647 nan 8.250 nan 0.000 0.439 148 W N 1.684 122.975 121.300 -0.015 0.000 2.336 148 W HA 0.360 5.021 4.660 0.001 0.000 0.315 148 W C -0.485 176.011 176.519 -0.037 0.000 1.016 148 W CA -0.495 56.842 57.345 -0.013 0.000 1.318 148 W CB 1.558 31.024 29.460 0.010 0.000 1.247 148 W HN 0.385 nan 8.180 nan 0.000 0.414 149 K N 3.935 124.299 120.400 -0.060 0.000 2.316 149 K HA 0.237 4.558 4.320 0.001 0.000 0.289 149 K C 0.787 177.360 176.600 -0.044 0.000 1.070 149 K CA -0.124 56.127 56.287 -0.060 0.000 0.928 149 K CB 1.096 33.529 32.500 -0.111 0.000 1.039 149 K HN 0.606 nan 8.250 nan 0.000 0.480 150 I N 1.193 121.722 120.570 -0.068 0.000 3.790 150 I HA 0.045 4.215 4.170 0.001 0.000 0.305 150 I C -0.254 175.623 176.117 -0.400 0.000 1.253 150 I CA 0.605 61.810 61.300 -0.158 0.000 1.355 150 I CB 0.798 38.768 38.000 -0.050 0.000 1.137 150 I HN 0.556 nan 8.210 nan 0.000 0.435 151 D N 0.356 120.562 120.400 -0.324 0.000 2.823 151 D HA 0.300 4.940 4.640 0.001 0.000 0.255 151 D C 0.481 176.663 176.300 -0.195 0.000 1.257 151 D CA 0.801 54.614 54.000 -0.310 0.000 0.803 151 D CB 0.644 41.238 40.800 -0.344 0.000 1.384 151 D HN 0.447 nan 8.370 nan 0.000 0.541 152 G N 1.814 110.521 108.800 -0.154 0.000 2.889 152 G HA2 -0.325 3.636 3.960 0.001 0.000 0.308 152 G HA3 -0.325 3.636 3.960 0.001 0.000 0.308 152 G C 0.239 175.075 174.900 -0.107 0.000 1.248 152 G CA 0.238 45.272 45.100 -0.110 0.000 0.982 152 G HN 0.573 nan 8.290 nan 0.000 0.571 153 S N 2.227 117.865 115.700 -0.104 0.000 2.885 153 S HA 0.314 4.785 4.470 0.001 0.000 0.334 153 S C 0.530 175.083 174.600 -0.080 0.000 1.224 153 S CA 1.013 59.161 58.200 -0.086 0.000 1.080 153 S CB 0.940 64.088 63.200 -0.088 0.000 0.801 153 S HN 0.789 nan 8.310 nan 0.000 0.510 154 E N 2.132 122.305 120.200 -0.045 0.000 2.438 154 E HA 0.140 4.490 4.350 0.001 0.000 0.261 154 E C 0.308 176.912 176.600 0.006 0.000 1.103 154 E CA 0.204 56.598 56.400 -0.010 0.000 0.959 154 E CB 0.538 30.237 29.700 -0.001 0.000 0.958 154 E HN 0.530 nan 8.360 nan 0.000 0.447 155 R N 0.531 121.065 120.500 0.057 0.000 2.725 155 R HA 0.125 4.466 4.340 0.001 0.000 0.277 155 R C -0.771 175.584 176.300 0.091 0.000 0.987 155 R CA -0.523 55.614 56.100 0.061 0.000 0.901 155 R CB 0.967 31.308 30.300 0.068 0.000 1.207 155 R HN 0.571 nan 8.270 nan 0.000 0.463 156 Q N 0.315 120.150 119.800 0.057 0.000 2.113 156 Q HA 0.169 4.509 4.340 0.001 0.000 0.225 156 Q C -0.663 175.357 176.000 0.034 0.000 0.786 156 Q CA -0.274 55.564 55.803 0.058 0.000 0.989 156 Q CB 0.048 28.814 28.738 0.048 0.000 1.174 156 Q HN 0.404 nan 8.270 nan 0.000 0.470 157 N N 0.282 118.992 118.700 0.016 0.000 2.405 157 N HA 0.500 5.241 4.740 0.001 0.000 0.299 157 N C 0.743 176.236 175.510 -0.029 0.000 1.075 157 N CA 0.612 53.663 53.050 0.001 0.000 0.884 157 N CB 1.409 39.899 38.487 0.006 0.000 1.194 157 N HN 0.275 nan 8.380 nan 0.000 0.491 158 G N 0.518 109.297 108.800 -0.036 0.000 2.217 158 G HA2 -0.237 3.724 3.960 0.001 0.000 0.246 158 G HA3 -0.237 3.724 3.960 0.001 0.000 0.246 158 G C -0.191 174.642 174.900 -0.112 0.000 0.990 158 G CA 0.223 45.281 45.100 -0.071 0.000 0.627 158 G HN 0.660 nan 8.290 nan 0.000 0.522 159 V N 1.063 120.919 119.914 -0.098 0.000 2.637 159 V HA 0.530 4.651 4.120 0.001 0.000 0.296 159 V C 0.432 176.509 176.094 -0.028 0.000 1.046 159 V CA 0.630 62.870 62.300 -0.098 0.000 1.066 159 V CB 1.583 33.405 31.823 -0.001 0.000 0.968 159 V HN 0.580 nan 8.190 nan 0.000 0.483 160 L N 6.686 127.895 121.223 -0.024 0.000 2.485 160 L HA 0.469 4.810 4.340 0.001 0.000 0.260 160 L C -0.162 176.733 176.870 0.041 0.000 0.998 160 L CA 0.211 55.059 54.840 0.013 0.000 0.883 160 L CB 0.815 42.867 42.059 -0.012 0.000 1.196 160 L HN 0.607 nan 8.230 nan 0.000 0.443 161 N N 1.948 120.698 118.700 0.084 0.000 2.508 161 N HA 0.538 5.278 4.740 0.001 0.000 0.285 161 N C -0.949 174.635 175.510 0.124 0.000 1.144 161 N CA -0.301 52.794 53.050 0.075 0.000 0.978 161 N CB 1.880 40.423 38.487 0.093 0.000 1.180 161 N HN 0.504 nan 8.380 nan 0.000 0.484 162 S N 0.606 116.351 115.700 0.074 0.000 2.618 162 S HA 0.655 5.126 4.470 0.001 0.000 0.277 162 S C -2.208 172.478 174.600 0.144 0.000 1.138 162 S CA -0.674 57.638 58.200 0.186 0.000 0.844 162 S CB 0.880 64.166 63.200 0.144 0.000 1.127 162 S HN 0.554 nan 8.310 nan 0.000 0.474 163 W N 1.430 122.805 121.300 0.125 0.000 3.211 163 W HA 0.405 5.066 4.660 0.001 0.000 0.335 163 W C -0.165 176.429 176.519 0.124 0.000 1.113 163 W CA -0.524 56.905 57.345 0.141 0.000 1.235 163 W CB 1.827 31.362 29.460 0.125 0.000 1.365 163 W HN 0.787 nan 8.180 nan 0.000 0.476 164 T N -1.019 113.770 114.554 0.392 0.000 2.899 164 T HA 0.372 4.723 4.350 0.001 0.000 0.284 164 T C -0.227 174.663 174.700 0.318 0.000 1.004 164 T CA -0.472 61.783 62.100 0.258 0.000 1.043 164 T CB 1.946 70.898 68.868 0.140 0.000 1.013 164 T HN 0.295 nan 8.240 nan 0.000 0.518 165 D N -0.259 120.274 120.400 0.221 0.000 2.447 165 D HA 0.164 4.805 4.640 0.001 0.000 0.265 165 D C 0.123 176.524 176.300 0.167 0.000 1.250 165 D CA -0.475 53.682 54.000 0.261 0.000 1.046 165 D CB 0.719 41.615 40.800 0.160 0.000 1.095 165 D HN 0.713 nan 8.370 nan 0.000 0.555 166 Q N 0.732 120.595 119.800 0.106 0.000 2.247 166 Q HA -0.022 4.318 4.340 0.001 0.000 0.288 166 Q C -0.619 175.268 176.000 -0.187 0.000 1.079 166 Q CA 0.110 55.718 55.803 -0.326 0.000 0.932 166 Q CB 0.419 29.057 28.738 -0.167 0.000 1.133 166 Q HN 0.328 nan 8.270 nan 0.000 0.377 167 D N 2.498 122.751 120.400 -0.245 0.000 2.401 167 D HA -0.023 4.618 4.640 0.001 0.000 0.254 167 D C -0.030 176.197 176.300 -0.121 0.000 1.192 167 D CA 0.105 54.019 54.000 -0.143 0.000 0.885 167 D CB 0.961 41.674 40.800 -0.144 0.000 1.147 167 D HN 0.721 nan 8.370 nan 0.000 0.478 168 S N 3.571 119.227 115.700 -0.074 0.000 2.507 168 S HA -0.134 4.336 4.470 0.001 0.000 0.235 168 S C 1.380 175.947 174.600 -0.056 0.000 0.988 168 S CA 0.677 58.844 58.200 -0.055 0.000 0.944 168 S CB 0.087 63.269 63.200 -0.029 0.000 0.762 168 S HN 0.555 nan 8.310 nan 0.000 0.526 169 K N 1.812 122.174 120.400 -0.063 0.000 2.202 169 K HA 0.063 4.384 4.320 0.001 0.000 0.201 169 K C 0.993 177.551 176.600 -0.070 0.000 1.051 169 K CA 1.098 57.352 56.287 -0.056 0.000 0.977 169 K CB 0.021 32.492 32.500 -0.048 0.000 0.792 169 K HN 0.422 nan 8.250 nan 0.000 0.469 170 D N -0.492 119.852 120.400 -0.094 0.000 2.636 170 D HA 0.063 4.703 4.640 0.001 0.000 0.270 170 D C -0.543 175.663 176.300 -0.156 0.000 1.430 170 D CA -0.179 53.757 54.000 -0.106 0.000 0.796 170 D CB 0.279 41.028 40.800 -0.084 0.000 1.117 170 D HN -0.066 nan 8.370 nan 0.000 0.480 171 S N -0.201 115.394 115.700 -0.176 0.000 3.295 171 S HA -0.209 4.262 4.470 0.001 0.000 0.353 171 S C 0.770 175.178 174.600 -0.320 0.000 1.155 171 S CA 1.468 59.527 58.200 -0.235 0.000 0.996 171 S CB -2.378 60.692 63.200 -0.217 0.000 0.932 171 S HN 0.832 nan 8.310 nan 0.000 0.556 172 T N -1.545 112.829 114.554 -0.299 0.000 2.897 172 T HA 0.726 5.077 4.350 0.001 0.000 0.278 172 T C -0.180 174.172 174.700 -0.579 0.000 0.981 172 T CA -0.703 61.249 62.100 -0.246 0.000 0.973 172 T CB 0.817 69.611 68.868 -0.123 0.000 1.092 172 T HN 0.157 nan 8.240 nan 0.000 0.543 173 Y N -0.711 119.448 120.300 -0.235 0.000 2.587 173 Y HA 0.641 5.192 4.550 0.001 0.000 0.337 173 Y C 0.381 175.820 175.900 -0.769 0.000 1.065 173 Y CA -0.895 56.978 58.100 -0.378 0.000 1.126 173 Y CB 2.388 40.674 38.460 -0.289 0.000 1.279 173 Y HN 0.726 nan 8.280 nan 0.000 0.489 174 S N 2.198 117.740 115.700 -0.264 0.000 2.547 174 S HA 0.689 5.160 4.470 0.001 0.000 0.281 174 S C -0.967 173.656 174.600 0.038 0.000 1.118 174 S CA -0.903 57.189 58.200 -0.180 0.000 0.947 174 S CB 1.628 64.798 63.200 -0.050 0.000 1.053 174 S HN 0.647 nan 8.310 nan 0.000 0.482 175 M N 1.320 120.994 119.600 0.124 0.000 2.761 175 M HA 0.896 5.376 4.480 0.001 0.000 0.305 175 M C -0.867 175.440 176.300 0.011 0.000 1.235 175 M CA -0.329 54.875 55.300 -0.160 0.000 0.850 175 M CB 2.272 34.389 32.600 -0.805 0.000 1.744 175 M HN 0.552 nan 8.290 nan 0.000 0.480 176 S N 1.037 116.722 115.700 -0.025 0.000 2.572 176 S HA 0.679 5.150 4.470 0.001 0.000 0.274 176 S C -1.476 173.127 174.600 0.004 0.000 1.150 176 S CA -0.483 57.776 58.200 0.097 0.000 0.944 176 S CB 1.581 64.963 63.200 0.302 0.000 1.071 176 S HN 1.063 nan 8.310 nan 0.000 0.479 177 S N 2.609 118.325 115.700 0.028 0.000 2.519 177 S HA 0.699 5.170 4.470 0.001 0.000 0.309 177 S C -0.854 173.786 174.600 0.067 0.000 1.100 177 S CA -0.314 57.947 58.200 0.101 0.000 1.059 177 S CB 1.185 64.541 63.200 0.261 0.000 1.008 177 S HN 0.806 nan 8.310 nan 0.000 0.478 178 T N 5.464 119.987 114.554 -0.051 0.000 2.772 178 T HA 0.413 4.763 4.350 0.001 0.000 0.288 178 T C -0.582 173.935 174.700 -0.305 0.000 0.994 178 T CA -0.386 61.616 62.100 -0.163 0.000 0.951 178 T CB 0.809 69.605 68.868 -0.120 0.000 0.933 178 T HN 0.655 nan 8.240 nan 0.000 0.447 179 L N 4.798 125.666 121.223 -0.591 0.000 2.262 179 L HA 0.554 4.895 4.340 0.001 0.000 0.288 179 L C 0.306 176.940 176.870 -0.393 0.000 1.035 179 L CA -0.202 54.232 54.840 -0.678 0.000 0.820 179 L CB 0.644 41.894 42.059 -1.349 0.000 1.204 179 L HN 0.611 nan 8.230 nan 0.000 0.424 180 T N 3.347 117.758 114.554 -0.238 0.000 2.913 180 T HA 0.659 5.010 4.350 0.001 0.000 0.287 180 T C -0.311 174.327 174.700 -0.103 0.000 1.008 180 T CA -0.603 61.404 62.100 -0.156 0.000 1.067 180 T CB 1.686 70.492 68.868 -0.104 0.000 0.996 180 T HN 0.499 nan 8.240 nan 0.000 0.513 181 L N 1.229 122.409 121.223 -0.071 0.000 2.415 181 L HA 0.535 4.876 4.340 0.001 0.000 0.256 181 L C 0.214 177.093 176.870 0.014 0.000 1.010 181 L CA -0.693 54.149 54.840 0.004 0.000 0.826 181 L CB 2.609 44.707 42.059 0.066 0.000 1.405 181 L HN 0.986 nan 8.230 nan 0.000 0.410 182 T N -1.828 112.756 114.554 0.051 0.000 2.907 182 T HA 0.178 4.528 4.350 0.001 0.000 0.298 182 T C 0.961 175.708 174.700 0.079 0.000 1.017 182 T CA -0.480 61.647 62.100 0.046 0.000 1.118 182 T CB 1.149 70.046 68.868 0.049 0.000 0.948 182 T HN 0.694 nan 8.240 nan 0.000 0.531 183 K N 1.449 121.886 120.400 0.061 0.000 2.034 183 K HA -0.281 4.040 4.320 0.001 0.000 0.214 183 K C 1.516 178.208 176.600 0.152 0.000 1.051 183 K CA 2.140 58.491 56.287 0.106 0.000 0.931 183 K CB -0.375 32.168 32.500 0.072 0.000 0.715 183 K HN 0.671 nan 8.250 nan 0.000 0.446 184 D N 0.732 121.187 120.400 0.091 0.000 2.160 184 D HA -0.231 4.410 4.640 0.001 0.000 0.189 184 D C 1.850 178.201 176.300 0.084 0.000 1.003 184 D CA 1.570 55.612 54.000 0.070 0.000 0.846 184 D CB -0.225 40.601 40.800 0.043 0.000 0.949 184 D HN 0.411 nan 8.370 nan 0.000 0.446 185 E N -1.206 119.060 120.200 0.110 0.000 2.085 185 E HA -0.245 4.106 4.350 0.001 0.000 0.194 185 E C 2.178 178.895 176.600 0.195 0.000 0.994 185 E CA 0.870 57.349 56.400 0.132 0.000 0.801 185 E CB -0.243 29.555 29.700 0.164 0.000 0.743 185 E HN 0.362 nan 8.360 nan 0.000 0.453 186 Y N 2.015 122.394 120.300 0.130 0.000 2.081 186 Y HA -0.271 4.279 4.550 0.001 0.000 0.280 186 Y C 2.084 178.090 175.900 0.177 0.000 1.163 186 Y CA 2.072 60.289 58.100 0.195 0.000 1.135 186 Y CB -0.282 38.225 38.460 0.078 0.000 0.970 186 Y HN 0.041 nan 8.280 nan 0.000 0.498 187 E N 0.584 120.796 120.200 0.019 0.000 2.147 187 E HA -0.257 4.093 4.350 0.001 0.000 0.199 187 E C 1.384 177.901 176.600 -0.139 0.000 1.005 187 E CA 1.966 58.318 56.400 -0.081 0.000 0.810 187 E CB -0.465 29.239 29.700 0.007 0.000 0.736 187 E HN 0.688 nan 8.360 nan 0.000 0.460 188 R N 0.445 120.855 120.500 -0.151 0.000 3.311 188 R HA 0.256 4.597 4.340 0.001 0.000 0.332 188 R C -0.275 175.685 176.300 -0.567 0.000 1.317 188 R CA -0.106 55.826 56.100 -0.280 0.000 1.192 188 R CB 0.057 30.193 30.300 -0.273 0.000 1.454 188 R HN -0.086 nan 8.270 nan 0.000 0.605 189 H N -0.552 118.491 119.070 -0.045 0.000 3.086 189 H HA 0.217 4.774 4.556 0.001 0.000 0.353 189 H C -0.506 174.755 175.328 -0.112 0.000 1.134 189 H CA -1.106 54.880 56.048 -0.103 0.000 1.248 189 H CB 1.953 31.611 29.762 -0.174 0.000 1.878 189 H HN 0.114 nan 8.280 nan 0.000 0.527 190 N N 0.497 119.199 118.700 0.003 0.000 2.178 190 N HA -0.067 4.673 4.740 0.001 0.000 0.189 190 N C 0.345 175.809 175.510 -0.076 0.000 1.048 190 N CA 0.925 53.971 53.050 -0.007 0.000 0.855 190 N CB 0.195 38.679 38.487 -0.005 0.000 1.028 190 N HN 0.544 nan 8.380 nan 0.000 0.441 191 S N -0.726 114.861 115.700 -0.189 0.000 2.592 191 S HA 0.324 4.794 4.470 0.001 0.000 0.271 191 S C -1.032 173.318 174.600 -0.417 0.000 1.326 191 S CA -0.391 57.684 58.200 -0.207 0.000 1.024 191 S CB 0.497 63.597 63.200 -0.167 0.000 0.921 191 S HN 0.238 nan 8.310 nan 0.000 0.527 192 Y N -0.207 119.871 120.300 -0.371 0.000 2.307 192 Y HA 0.370 4.920 4.550 0.001 0.000 0.323 192 Y C -0.380 175.340 175.900 -0.300 0.000 1.100 192 Y CA -0.597 57.317 58.100 -0.311 0.000 1.140 192 Y CB 2.295 40.445 38.460 -0.516 0.000 1.159 192 Y HN 0.806 nan 8.280 nan 0.000 0.436 193 T N 1.687 116.186 114.554 -0.092 0.000 2.864 193 T HA 0.268 4.618 4.350 0.001 0.000 0.299 193 T C -0.539 173.849 174.700 -0.519 0.000 1.011 193 T CA -0.571 61.390 62.100 -0.232 0.000 0.975 193 T CB 0.637 69.393 68.868 -0.187 0.000 0.962 193 T HN 0.732 nan 8.240 nan 0.000 0.448 194 c N 3.749 121.897 118.600 -0.753 0.000 2.536 194 c HA 0.710 5.280 4.570 0.001 0.000 0.396 194 c C 0.101 173.842 174.090 -0.582 0.000 1.279 194 c CA -0.052 55.589 56.329 -1.147 0.000 2.148 194 c CB -0.548 41.466 42.510 -0.825 0.000 2.584 194 c HN 1.052 nan 8.230 nan 0.000 0.579 195 E N 3.244 123.152 120.200 -0.487 0.000 2.352 195 E HA 0.601 4.951 4.350 0.001 0.000 0.280 195 E C -1.629 174.849 176.600 -0.204 0.000 0.930 195 E CA -0.530 55.707 56.400 -0.272 0.000 0.765 195 E CB 1.904 31.473 29.700 -0.218 0.000 1.219 195 E HN 1.017 nan 8.360 nan 0.000 0.434 196 A N 2.896 125.627 122.820 -0.148 0.000 2.311 196 A HA 0.516 4.836 4.320 0.001 0.000 0.306 196 A C -0.681 176.860 177.584 -0.072 0.000 1.189 196 A CA -0.595 51.368 52.037 -0.124 0.000 0.791 196 A CB 1.453 20.364 19.000 -0.149 0.000 1.172 196 A HN 0.463 nan 8.150 nan 0.000 0.481 197 T N 3.757 118.281 114.554 -0.050 0.000 2.728 197 T HA 0.453 4.803 4.350 0.001 0.000 0.296 197 T C -0.415 174.302 174.700 0.028 0.000 0.940 197 T CA 0.288 62.377 62.100 -0.018 0.000 1.013 197 T CB -0.219 68.637 68.868 -0.021 0.000 0.912 197 T HN 0.678 nan 8.240 nan 0.000 0.484 198 H N 2.317 121.338 119.070 -0.081 0.000 3.026 198 H HA 0.244 4.800 4.556 0.001 0.000 0.352 198 H C 0.796 176.101 175.328 -0.039 0.000 1.090 198 H CA -0.630 55.368 56.048 -0.083 0.000 1.268 198 H CB 1.404 31.079 29.762 -0.144 0.000 1.816 198 H HN 0.535 nan 8.280 nan 0.000 0.518 199 K N 1.496 121.583 120.400 -0.522 0.000 2.097 199 K HA -0.277 4.043 4.320 0.001 0.000 0.223 199 K C 1.419 177.944 176.600 -0.126 0.000 1.049 199 K CA 3.439 59.536 56.287 -0.318 0.000 0.956 199 K CB -0.384 31.877 32.500 -0.398 0.000 0.746 199 K HN 0.752 nan 8.250 nan 0.000 0.461 200 T N -1.229 113.292 114.554 -0.056 0.000 3.093 200 T HA -0.047 4.304 4.350 0.001 0.000 0.270 200 T C 0.280 175.018 174.700 0.063 0.000 1.170 200 T CA 0.784 62.929 62.100 0.074 0.000 1.072 200 T CB -0.161 68.830 68.868 0.205 0.000 0.863 200 T HN 0.089 nan 8.240 nan 0.000 0.562 201 S N -0.542 115.182 115.700 0.040 0.000 2.572 201 S HA 0.395 4.865 4.470 0.001 0.000 0.274 201 S C 0.678 175.280 174.600 0.003 0.000 1.150 201 S CA -0.811 57.403 58.200 0.025 0.000 0.944 201 S CB 2.080 65.299 63.200 0.030 0.000 1.071 201 S HN 0.122 nan 8.310 nan 0.000 0.479 202 T N 2.159 116.711 114.554 -0.003 0.000 2.985 202 T HA 0.027 4.378 4.350 0.001 0.000 0.266 202 T C 0.884 175.578 174.700 -0.011 0.000 1.076 202 T CA 0.750 62.844 62.100 -0.010 0.000 1.135 202 T CB -0.037 68.826 68.868 -0.009 0.000 0.890 202 T HN 0.713 nan 8.240 nan 0.000 0.480 203 S N 3.209 118.905 115.700 -0.008 0.000 2.576 203 S HA 0.309 4.780 4.470 0.001 0.000 0.276 203 S C -2.424 172.167 174.600 -0.015 0.000 1.339 203 S CA -1.368 56.824 58.200 -0.013 0.000 1.039 203 S CB 0.552 63.745 63.200 -0.011 0.000 0.902 203 S HN 0.234 nan 8.310 nan 0.000 0.516 204 P HA 0.209 nan 4.420 nan 0.000 0.270 204 P C -0.769 176.510 177.300 -0.035 0.000 1.223 204 P CA -0.407 62.673 63.100 -0.032 0.000 0.785 204 P CB 0.292 31.963 31.700 -0.048 0.000 0.923 205 I N 1.383 121.928 120.570 -0.042 0.000 2.342 205 I HA 0.169 4.340 4.170 0.001 0.000 0.291 205 I C 0.302 176.373 176.117 -0.076 0.000 1.010 205 I CA -0.137 61.136 61.300 -0.047 0.000 1.308 205 I CB 1.080 39.054 38.000 -0.043 0.000 1.400 205 I HN 0.015 nan 8.210 nan 0.000 0.488 206 V N 7.393 127.263 119.914 -0.074 0.000 2.588 206 V HA 0.537 4.657 4.120 0.001 0.000 0.304 206 V C -0.172 175.870 176.094 -0.087 0.000 1.042 206 V CA -0.766 61.474 62.300 -0.100 0.000 0.877 206 V CB 1.987 33.755 31.823 -0.092 0.000 0.996 206 V HN 0.588 nan 8.190 nan 0.000 0.425 207 K N 2.706 123.040 120.400 -0.109 0.000 2.435 207 K HA 0.871 5.191 4.320 0.001 0.000 0.251 207 K C -1.083 175.466 176.600 -0.086 0.000 0.954 207 K CA -0.546 55.693 56.287 -0.079 0.000 0.820 207 K CB 2.505 34.961 32.500 -0.074 0.000 1.292 207 K HN 0.833 nan 8.250 nan 0.000 0.436 208 S N 0.520 116.201 115.700 -0.031 0.000 2.611 208 S HA 0.700 5.171 4.470 0.001 0.000 0.268 208 S C -1.335 173.323 174.600 0.096 0.000 1.156 208 S CA -1.111 57.073 58.200 -0.026 0.000 0.817 208 S CB 0.998 64.153 63.200 -0.073 0.000 1.122 208 S HN 0.564 nan 8.310 nan 0.000 0.466 209 F N -0.234 119.761 119.950 0.075 0.000 2.581 209 F HA 0.773 5.301 4.527 0.001 0.000 0.311 209 F C -1.043 174.842 175.800 0.141 0.000 1.113 209 F CA -0.982 57.070 58.000 0.087 0.000 0.935 209 F CB 1.056 40.110 39.000 0.088 0.000 1.232 209 F HN 0.601 nan 8.300 nan 0.000 0.445 210 N N 3.029 121.865 118.700 0.226 0.000 2.524 210 N HA 0.312 5.053 4.740 0.001 0.000 0.283 210 N C -0.288 175.450 175.510 0.380 0.000 1.142 210 N CA -0.465 52.679 53.050 0.156 0.000 0.984 210 N CB 1.425 39.974 38.487 0.102 0.000 1.155 210 N HN 0.918 nan 8.380 nan 0.000 0.467 211 R N 0.000 120.693 120.500 0.321 0.000 2.786 211 R HA 0.000 4.341 4.340 0.001 0.000 0.208 211 R CA 0.000 56.332 56.100 0.387 0.000 0.921 211 R CB 0.000 30.444 30.300 0.239 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535