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 2gk0_1_L 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 0.000 176.594 176.600 -0.010 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 L N 1.882 123.096 121.223 -0.015 0.000 2.312 2 L HA 0.492 4.827 4.340 -0.008 0.000 0.281 2 L C -0.436 176.430 176.870 -0.007 0.000 1.070 2 L CA -0.809 54.021 54.840 -0.016 0.000 0.805 2 L CB 0.948 42.996 42.059 -0.018 0.000 1.174 2 L HN -0.195 nan 8.230 nan 0.000 0.434 3 V N 5.138 125.055 119.914 0.005 0.000 2.539 3 V HA 0.473 4.588 4.120 -0.008 0.000 0.292 3 V C 0.118 176.227 176.094 0.024 0.000 1.045 3 V CA -0.615 61.696 62.300 0.019 0.000 0.945 3 V CB 1.605 33.443 31.823 0.025 0.000 0.993 3 V HN 0.656 nan 8.190 nan 0.000 0.464 4 M N 3.001 122.620 119.600 0.032 0.000 2.204 4 M HA 0.400 4.875 4.480 -0.008 0.000 0.293 4 M C -0.627 175.710 176.300 0.062 0.000 0.994 4 M CA -0.177 55.145 55.300 0.037 0.000 0.925 4 M CB 1.759 34.359 32.600 0.001 0.000 1.577 4 M HN 0.555 nan 8.290 nan 0.000 0.439 5 T N 2.984 117.581 114.554 0.071 0.000 2.829 5 T HA 0.448 4.793 4.350 -0.008 0.000 0.282 5 T C -0.278 174.481 174.700 0.098 0.000 0.990 5 T CA -0.401 61.747 62.100 0.079 0.000 1.028 5 T CB 1.564 70.474 68.868 0.070 0.000 0.951 5 T HN 0.510 nan 8.240 nan 0.000 0.460 6 Q N 2.265 122.127 119.800 0.103 0.000 2.309 6 Q HA 0.508 4.844 4.340 -0.008 0.000 0.270 6 Q C -0.720 175.348 176.000 0.113 0.000 1.023 6 Q CA -0.659 55.222 55.803 0.130 0.000 0.758 6 Q CB 1.807 30.626 28.738 0.135 0.000 1.247 6 Q HN 0.845 nan 8.270 nan 0.000 0.455 7 T N -0.062 114.563 114.554 0.120 0.000 2.909 7 T HA 0.703 5.048 4.350 -0.008 0.000 0.299 7 T C -2.659 172.092 174.700 0.085 0.000 1.073 7 T CA -1.716 60.436 62.100 0.088 0.000 0.999 7 T CB 1.958 70.869 68.868 0.070 0.000 1.098 7 T HN 0.241 nan 8.240 nan 0.000 0.477 8 P HA 0.386 nan 4.420 nan 0.000 0.276 8 P C 0.842 178.174 177.300 0.054 0.000 1.261 8 P CA -0.846 62.284 63.100 0.051 0.000 0.800 8 P CB 1.068 32.790 31.700 0.036 0.000 1.066 9 L N -1.048 120.202 121.223 0.045 0.000 2.362 9 L HA 0.015 4.350 4.340 -0.008 0.000 0.219 9 L C 1.384 178.276 176.870 0.038 0.000 1.134 9 L CA 1.193 56.058 54.840 0.041 0.000 0.807 9 L CB -0.394 41.686 42.059 0.034 0.000 0.927 9 L HN 0.405 nan 8.230 nan 0.000 0.447 10 S N -0.415 115.308 115.700 0.039 0.000 2.533 10 S HA 0.566 5.032 4.470 -0.008 0.000 0.271 10 S C -1.428 173.196 174.600 0.041 0.000 1.143 10 S CA -0.709 57.517 58.200 0.043 0.000 0.891 10 S CB 1.792 65.015 63.200 0.037 0.000 1.105 10 S HN 0.034 nan 8.310 nan 0.000 0.468 11 L N 5.292 126.542 121.223 0.046 0.000 2.427 11 L HA 0.687 5.022 4.340 -0.008 0.000 0.264 11 L C -2.805 174.088 176.870 0.039 0.000 0.989 11 L CA -1.483 53.375 54.840 0.031 0.000 0.865 11 L CB 1.691 43.757 42.059 0.010 0.000 1.209 11 L HN 0.374 nan 8.230 nan 0.000 0.430 12 P HA 0.344 nan 4.420 nan 0.000 0.271 12 P C -1.146 176.176 177.300 0.037 0.000 1.216 12 P CA -0.034 63.100 63.100 0.057 0.000 0.776 12 P CB 1.502 33.238 31.700 0.061 0.000 0.881 13 V N 1.774 121.713 119.914 0.041 0.000 3.278 13 V HA 0.424 4.539 4.120 -0.008 0.000 0.288 13 V C -1.440 174.662 176.094 0.013 0.000 1.514 13 V CA -0.462 61.845 62.300 0.011 0.000 1.051 13 V CB 2.391 34.204 31.823 -0.018 0.000 1.163 13 V HN 0.523 nan 8.190 nan 0.000 0.458 14 S N 3.312 119.006 115.700 -0.010 0.000 2.532 14 S HA 0.744 5.209 4.470 -0.008 0.000 0.301 14 S C -0.774 173.802 174.600 -0.039 0.000 1.083 14 S CA -0.721 57.466 58.200 -0.022 0.000 1.025 14 S CB 1.543 64.729 63.200 -0.024 0.000 1.056 14 S HN 0.764 nan 8.310 nan 0.000 0.494 15 L N 2.367 123.562 121.223 -0.047 0.000 2.667 15 L HA 0.319 4.654 4.340 -0.008 0.000 0.278 15 L C 1.510 178.350 176.870 -0.050 0.000 1.217 15 L CA 0.762 55.572 54.840 -0.050 0.000 0.935 15 L CB -1.080 40.946 42.059 -0.055 0.000 1.193 15 L HN 1.122 nan 8.230 nan 0.000 0.493 16 G N 1.239 110.007 108.800 -0.054 0.000 2.213 16 G HA2 -0.229 3.727 3.960 -0.008 0.000 0.236 16 G HA3 -0.229 3.727 3.960 -0.008 0.000 0.236 16 G C 0.016 174.880 174.900 -0.060 0.000 0.991 16 G CA -0.078 44.989 45.100 -0.054 0.000 0.629 16 G HN 0.594 nan 8.290 nan 0.000 0.517 17 D N 0.637 121.000 120.400 -0.061 0.000 2.229 17 D HA 0.533 5.169 4.640 -0.008 0.000 0.249 17 D C 0.798 177.045 176.300 -0.088 0.000 1.027 17 D CA -0.154 53.808 54.000 -0.063 0.000 0.923 17 D CB 1.113 41.884 40.800 -0.048 0.000 1.174 17 D HN 0.653 nan 8.370 nan 0.000 0.443 18 Q N 0.331 120.076 119.800 -0.091 0.000 2.354 18 Q HA 0.582 4.917 4.340 -0.008 0.000 0.244 18 Q C -1.324 174.600 176.000 -0.127 0.000 0.969 18 Q CA -0.667 55.063 55.803 -0.121 0.000 0.885 18 Q CB 1.142 29.816 28.738 -0.107 0.000 1.241 18 Q HN 0.348 nan 8.270 nan 0.000 0.461 19 A N 1.766 124.481 122.820 -0.176 0.000 2.413 19 A HA 0.735 5.051 4.320 -0.008 0.000 0.307 19 A C -1.063 176.400 177.584 -0.202 0.000 1.087 19 A CA -0.664 51.263 52.037 -0.184 0.000 0.750 19 A CB 2.433 21.293 19.000 -0.234 0.000 1.296 19 A HN 0.627 nan 8.150 nan 0.000 0.423 20 S N 0.298 115.896 115.700 -0.170 0.000 2.603 20 S HA 0.597 5.063 4.470 -0.008 0.000 0.274 20 S C -1.347 173.182 174.600 -0.117 0.000 1.168 20 S CA -0.422 57.685 58.200 -0.155 0.000 0.963 20 S CB 0.499 63.642 63.200 -0.094 0.000 1.078 20 S HN 0.544 nan 8.310 nan 0.000 0.477 21 I N 2.840 123.324 120.570 -0.143 0.000 2.411 21 I HA 0.375 4.541 4.170 -0.008 0.000 0.284 21 I C 0.079 176.314 176.117 0.197 0.000 1.012 21 I CA -0.592 60.715 61.300 0.011 0.000 1.119 21 I CB 1.825 39.824 38.000 -0.002 0.000 1.261 21 I HN 0.431 nan 8.210 nan 0.000 0.448 22 S N 5.291 121.120 115.700 0.215 0.000 2.475 22 S HA 0.291 4.757 4.470 -0.008 0.000 0.281 22 S C -0.469 174.334 174.600 0.338 0.000 1.198 22 S CA -0.372 57.991 58.200 0.272 0.000 1.063 22 S CB 0.704 63.996 63.200 0.152 0.000 0.972 22 S HN 0.760 nan 8.310 nan 0.000 0.486 23 c N 6.808 125.661 118.600 0.421 0.000 2.319 23 c HA 0.623 5.189 4.570 -0.008 0.000 0.335 23 c C 0.028 174.285 174.090 0.277 0.000 1.274 23 c CA -0.718 55.770 56.329 0.265 0.000 1.806 23 c CB -0.055 42.475 42.510 0.033 0.000 2.329 23 c HN 0.944 nan 8.230 nan 0.000 0.524 24 R N 3.898 124.507 120.500 0.180 0.000 2.437 24 R HA 0.501 4.836 4.340 -0.008 0.000 0.310 24 R C -0.266 176.117 176.300 0.138 0.000 0.955 24 R CA 0.034 56.233 56.100 0.165 0.000 0.851 24 R CB 1.708 32.072 30.300 0.106 0.000 1.161 24 R HN 0.936 nan 8.270 nan 0.000 0.446 25 S N 1.431 117.236 115.700 0.176 0.000 2.578 25 S HA 0.106 4.572 4.470 -0.008 0.000 0.283 25 S C 1.154 175.803 174.600 0.081 0.000 1.195 25 S CA -0.570 57.703 58.200 0.121 0.000 1.050 25 S CB 1.862 65.160 63.200 0.162 0.000 1.012 25 S HN 0.685 nan 8.310 nan 0.000 0.511 26 S N 1.852 117.582 115.700 0.049 0.000 2.453 26 S HA -0.053 4.412 4.470 -0.008 0.000 0.231 26 S C 1.145 175.757 174.600 0.021 0.000 1.005 26 S CA 0.832 59.050 58.200 0.030 0.000 0.949 26 S CB -0.595 62.615 63.200 0.017 0.000 0.774 26 S HN 0.817 nan 8.310 nan 0.000 0.510 27 S N 1.455 117.172 115.700 0.027 0.000 2.692 27 S HA 0.110 4.576 4.470 -0.008 0.000 0.269 27 S C 0.921 175.530 174.600 0.015 0.000 1.080 27 S CA 0.015 58.237 58.200 0.036 0.000 1.058 27 S CB -0.476 62.752 63.200 0.047 0.000 0.982 27 S HN 0.676 nan 8.310 nan 0.000 0.534 28 N N 2.341 121.045 118.700 0.008 0.000 2.501 28 N HA 0.288 5.023 4.740 -0.008 0.000 0.195 28 N C 1.257 176.745 175.510 -0.037 0.000 1.213 28 N CA 0.741 53.788 53.050 -0.004 0.000 0.864 28 N CB -0.656 37.842 38.487 0.018 0.000 0.999 28 N HN 0.492 nan 8.380 nan 0.000 0.454 29 G N -0.440 108.332 108.800 -0.046 0.000 2.196 29 G HA2 -0.363 3.592 3.960 -0.008 0.000 0.268 29 G HA3 -0.363 3.592 3.960 -0.008 0.000 0.268 29 G C -0.312 174.519 174.900 -0.116 0.000 0.975 29 G CA 0.173 45.238 45.100 -0.057 0.000 0.648 29 G HN 0.569 nan 8.290 nan 0.000 0.538 30 N N 1.241 119.816 118.700 -0.208 0.000 2.420 30 N HA 0.372 5.107 4.740 -0.008 0.000 0.249 30 N C 0.088 175.223 175.510 -0.625 0.000 1.033 30 N CA 0.637 53.457 53.050 -0.382 0.000 0.944 30 N CB 0.783 39.003 38.487 -0.445 0.000 1.113 30 N HN 0.319 nan 8.380 nan 0.000 0.502 31 T N 2.545 116.862 114.554 -0.396 0.000 2.733 31 T HA 0.190 4.536 4.350 -0.008 0.000 0.294 31 T C -0.292 174.212 174.700 -0.326 0.000 0.956 31 T CA -0.417 61.502 62.100 -0.301 0.000 0.987 31 T CB -0.072 68.776 68.868 -0.033 0.000 0.920 31 T HN 0.242 nan 8.240 nan 0.000 0.470 32 Y N 5.116 125.341 120.300 -0.125 0.000 2.623 32 Y HA 0.389 4.935 4.550 -0.007 0.000 0.341 32 Y C 0.196 175.967 175.900 -0.215 0.000 1.292 32 Y CA -1.060 56.957 58.100 -0.138 0.000 1.840 32 Y CB -0.302 38.066 38.460 -0.153 0.000 1.865 32 Y HN 0.594 nan 8.280 nan 0.000 0.440 33 L N 3.207 124.347 121.223 -0.138 0.000 2.298 33 L HA 0.498 4.833 4.340 -0.008 0.000 0.284 33 L C -0.493 176.279 176.870 -0.162 0.000 1.013 33 L CA -0.405 54.252 54.840 -0.304 0.000 0.824 33 L CB 0.684 42.338 42.059 -0.674 0.000 1.221 33 L HN 0.334 nan 8.230 nan 0.000 0.418 34 E N 3.402 123.541 120.200 -0.102 0.000 2.227 34 E HA 0.350 4.696 4.350 -0.008 0.000 0.268 34 E C -1.603 174.910 176.600 -0.144 0.000 0.990 34 E CA -0.668 55.709 56.400 -0.038 0.000 0.856 34 E CB 1.201 30.936 29.700 0.057 0.000 1.159 34 E HN 0.508 nan 8.360 nan 0.000 0.401 35 W N 0.816 122.095 121.300 -0.035 0.000 2.632 35 W HA 0.403 5.058 4.660 -0.008 0.000 0.328 35 W C -0.922 175.565 176.519 -0.053 0.000 1.044 35 W CA -0.430 56.977 57.345 0.104 0.000 1.225 35 W CB 1.052 30.603 29.460 0.152 0.000 1.396 35 W HN 0.443 nan 8.180 nan 0.000 0.499 36 Y N 2.771 123.375 120.300 0.506 0.000 2.499 36 Y HA 0.631 5.176 4.550 -0.008 0.000 0.347 36 Y C -0.629 175.475 175.900 0.339 0.000 0.987 36 Y CA -1.366 56.948 58.100 0.355 0.000 1.044 36 Y CB 1.808 40.431 38.460 0.272 0.000 1.245 36 Y HN 0.178 nan 8.280 nan 0.000 0.461 37 L N 2.582 123.978 121.223 0.289 0.000 2.362 37 L HA 0.591 4.926 4.340 -0.008 0.000 0.271 37 L C -1.066 175.825 176.870 0.036 0.000 1.002 37 L CA -0.762 54.074 54.840 -0.007 0.000 0.818 37 L CB 2.124 43.978 42.059 -0.343 0.000 1.298 37 L HN 0.752 nan 8.230 nan 0.000 0.420 38 Q N 4.107 123.921 119.800 0.023 0.000 2.454 38 Q HA 0.400 4.735 4.340 -0.008 0.000 0.255 38 Q C -1.109 174.886 176.000 -0.008 0.000 1.034 38 Q CA -0.559 55.266 55.803 0.037 0.000 0.736 38 Q CB 0.871 29.672 28.738 0.106 0.000 1.210 38 Q HN 0.593 nan 8.270 nan 0.000 0.500 39 K N 3.268 123.651 120.400 -0.028 0.000 2.230 39 K HA 0.242 4.558 4.320 -0.008 0.000 0.253 39 K C -2.332 174.269 176.600 0.003 0.000 1.008 39 K CA -1.548 54.727 56.287 -0.018 0.000 0.910 39 K CB -0.063 32.429 32.500 -0.015 0.000 0.994 39 K HN 0.452 nan 8.250 nan 0.000 0.495 40 P HA -0.039 nan 4.420 nan 0.000 0.269 40 P C 0.800 178.104 177.300 0.007 0.000 1.209 40 P CA 0.598 63.709 63.100 0.018 0.000 0.776 40 P CB 0.566 32.281 31.700 0.025 0.000 0.876 41 G N 0.902 109.706 108.800 0.006 0.000 2.674 41 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.236 41 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.236 41 G C 0.274 175.169 174.900 -0.009 0.000 1.178 41 G CA 0.070 45.169 45.100 -0.002 0.000 0.721 41 G HN 0.646 nan 8.290 nan 0.000 0.515 42 Q N 1.472 121.266 119.800 -0.009 0.000 2.535 42 Q HA 0.500 4.836 4.340 -0.008 0.000 0.228 42 Q C 0.565 176.554 176.000 -0.018 0.000 1.062 42 Q CA 0.599 56.394 55.803 -0.013 0.000 0.967 42 Q CB 0.323 29.055 28.738 -0.011 0.000 1.273 42 Q HN 0.593 nan 8.270 nan 0.000 0.554 43 S N 1.009 116.696 115.700 -0.022 0.000 2.652 43 S HA 0.477 4.943 4.470 -0.008 0.000 0.270 43 S C -2.204 172.382 174.600 -0.024 0.000 1.243 43 S CA -1.151 57.029 58.200 -0.033 0.000 0.999 43 S CB 0.195 63.374 63.200 -0.034 0.000 0.973 43 S HN 0.414 nan 8.310 nan 0.000 0.544 44 P HA 0.307 nan 4.420 nan 0.000 0.274 44 P C -0.831 176.513 177.300 0.073 0.000 1.237 44 P CA -0.541 62.555 63.100 -0.007 0.000 0.793 44 P CB 0.300 31.930 31.700 -0.117 0.000 0.977 45 K N 0.842 121.348 120.400 0.176 0.000 2.498 45 K HA 0.547 4.863 4.320 -0.008 0.000 0.254 45 K C -1.437 175.370 176.600 0.345 0.000 0.933 45 K CA -1.155 55.261 56.287 0.215 0.000 0.806 45 K CB 1.284 33.839 32.500 0.092 0.000 1.301 45 K HN 0.181 nan 8.250 nan 0.000 0.432 46 L N 3.934 125.362 121.223 0.342 0.000 2.367 46 L HA 0.212 4.548 4.340 -0.008 0.000 0.275 46 L C -0.053 176.905 176.870 0.148 0.000 1.129 46 L CA 0.102 55.005 54.840 0.105 0.000 0.839 46 L CB 0.473 42.639 42.059 0.179 0.000 1.133 46 L HN 0.933 nan 8.230 nan 0.000 0.453 47 L N 4.748 125.995 121.223 0.040 0.000 2.541 47 L HA 0.311 4.647 4.340 -0.008 0.000 0.187 47 L C -0.185 176.749 176.870 0.107 0.000 1.098 47 L CA -0.074 54.794 54.840 0.046 0.000 0.846 47 L CB 0.188 42.255 42.059 0.013 0.000 1.151 47 L HN 0.425 nan 8.230 nan 0.000 0.492 48 I N -0.189 120.439 120.570 0.096 0.000 2.406 48 I HA 0.149 4.315 4.170 -0.008 0.000 0.290 48 I C -0.130 175.997 176.117 0.018 0.000 0.999 48 I CA -0.414 60.925 61.300 0.066 0.000 1.124 48 I CB 1.144 39.260 38.000 0.194 0.000 1.289 48 I HN 0.239 nan 8.210 nan 0.000 0.441 49 Y N 2.748 123.030 120.300 -0.031 0.000 2.453 49 Y HA 0.488 5.034 4.550 -0.007 0.000 0.247 49 Y C 0.394 176.278 175.900 -0.027 0.000 1.124 49 Y CA -0.499 57.536 58.100 -0.108 0.000 1.243 49 Y CB 0.409 38.719 38.460 -0.250 0.000 1.213 49 Y HN 0.421 nan 8.280 nan 0.000 0.523 50 K N 0.938 121.232 120.400 -0.178 0.000 3.200 50 K HA 0.438 4.753 4.320 -0.008 0.000 0.179 50 K C -0.216 176.342 176.600 -0.070 0.000 1.153 50 K CA 0.176 56.429 56.287 -0.057 0.000 0.836 50 K CB 1.404 33.908 32.500 0.007 0.000 1.051 50 K HN 0.100 nan 8.250 nan 0.000 0.594 51 V N -1.188 118.727 119.914 0.002 0.000 0.489 51 V HA -0.447 3.668 4.120 -0.008 0.000 0.092 51 V C 0.893 177.053 176.094 0.110 0.000 2.367 51 V CA 2.468 64.837 62.300 0.115 0.000 3.630 51 V CB -1.283 30.630 31.823 0.151 0.000 0.914 51 V HN 0.647 nan 8.190 nan 0.000 0.957 52 S N -1.132 114.565 115.700 -0.005 0.000 2.847 52 S HA 0.335 4.801 4.470 -0.008 0.000 0.254 52 S C -0.055 174.473 174.600 -0.120 0.000 1.039 52 S CA 0.155 58.341 58.200 -0.024 0.000 1.113 52 S CB 0.222 63.421 63.200 -0.002 0.000 1.092 52 S HN 0.765 nan 8.310 nan 0.000 0.620 53 N N 2.285 120.807 118.700 -0.297 0.000 2.457 53 N HA 0.337 5.072 4.740 -0.008 0.000 0.250 53 N C -0.477 174.694 175.510 -0.565 0.000 0.982 53 N CA -0.437 52.276 53.050 -0.561 0.000 0.941 53 N CB 0.852 38.664 38.487 -1.124 0.000 1.120 53 N HN 0.173 nan 8.380 nan 0.000 0.505 54 R N 1.596 121.996 120.500 -0.167 0.000 2.590 54 R HA 0.191 4.526 4.340 -0.008 0.000 0.274 54 R C -0.587 175.897 176.300 0.307 0.000 1.061 54 R CA -0.046 56.080 56.100 0.043 0.000 1.081 54 R CB 0.410 30.757 30.300 0.079 0.000 0.984 54 R HN 0.348 nan 8.270 nan 0.000 0.448 55 F N 1.471 121.519 119.950 0.164 0.000 2.399 55 F HA 0.194 4.716 4.527 -0.009 0.000 0.328 55 F C 0.175 176.033 175.800 0.096 0.000 1.084 55 F CA -1.230 56.910 58.000 0.232 0.000 1.053 55 F CB 1.261 40.375 39.000 0.189 0.000 1.209 55 F HN 0.604 nan 8.300 nan 0.000 0.502 56 S N 2.024 117.644 115.700 -0.135 0.000 2.554 56 S HA 0.382 4.847 4.470 -0.008 0.000 0.290 56 S C 0.938 175.384 174.600 -0.256 0.000 1.309 56 S CA 0.184 58.240 58.200 -0.240 0.000 1.047 56 S CB 0.341 63.325 63.200 -0.361 0.000 0.828 56 S HN 1.802 nan 8.310 nan 0.000 0.509 57 G N 1.382 110.102 108.800 -0.133 0.000 3.206 57 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.217 57 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.217 57 G C 0.168 175.033 174.900 -0.059 0.000 1.350 57 G CA -0.178 44.861 45.100 -0.101 0.000 0.836 57 G HN 1.517 nan 8.290 nan 0.000 0.548 58 V N 5.485 125.354 119.914 -0.074 0.000 2.539 58 V HA 0.306 4.422 4.120 -0.008 0.000 0.300 58 V C -0.594 175.511 176.094 0.017 0.000 1.019 58 V CA 0.170 62.418 62.300 -0.087 0.000 1.160 58 V CB 0.621 32.359 31.823 -0.142 0.000 0.901 58 V HN 0.543 nan 8.190 nan 0.000 0.481 59 P HA 0.203 nan 4.420 nan 0.000 0.277 59 P C 0.328 177.748 177.300 0.199 0.000 1.271 59 P CA -0.513 62.672 63.100 0.142 0.000 0.795 59 P CB 0.709 32.507 31.700 0.163 0.000 1.101 60 D N 0.642 121.117 120.400 0.125 0.000 2.310 60 D HA -0.149 4.487 4.640 -0.008 0.000 0.212 60 D C 1.278 177.626 176.300 0.080 0.000 0.965 60 D CA 0.846 54.901 54.000 0.092 0.000 0.879 60 D CB -0.389 40.440 40.800 0.048 0.000 0.921 60 D HN 0.409 nan 8.370 nan 0.000 0.510 61 R N -0.298 120.251 120.500 0.081 0.000 2.241 61 R HA 0.012 4.347 4.340 -0.008 0.000 0.224 61 R C 0.181 176.354 176.300 -0.211 0.000 1.101 61 R CA 0.354 56.407 56.100 -0.078 0.000 0.995 61 R CB -0.275 29.936 30.300 -0.148 0.000 0.870 61 R HN 0.154 nan 8.270 nan 0.000 0.463 62 F N 0.295 120.218 119.950 -0.046 0.000 2.410 62 F HA 0.251 4.774 4.527 -0.006 0.000 0.349 62 F C 0.450 176.193 175.800 -0.094 0.000 1.117 62 F CA -0.342 57.611 58.000 -0.078 0.000 1.104 62 F CB 1.731 40.709 39.000 -0.036 0.000 1.122 62 F HN -0.242 nan 8.300 nan 0.000 0.483 63 S N 2.008 117.693 115.700 -0.025 0.000 2.526 63 S HA 0.846 5.312 4.470 -0.008 0.000 0.293 63 S C -0.456 174.081 174.600 -0.105 0.000 1.092 63 S CA -0.587 57.585 58.200 -0.047 0.000 0.980 63 S CB 1.479 64.639 63.200 -0.067 0.000 1.048 63 S HN 0.871 nan 8.310 nan 0.000 0.483 64 G N 2.451 111.227 108.800 -0.040 0.000 2.730 64 G HA2 0.555 4.510 3.960 -0.008 0.000 0.291 64 G HA3 0.555 4.510 3.960 -0.008 0.000 0.291 64 G C -0.721 174.239 174.900 0.101 0.000 1.456 64 G CA -0.517 44.592 45.100 0.014 0.000 0.996 64 G HN 0.779 nan 8.290 nan 0.000 0.528 65 S N 0.393 116.169 115.700 0.128 0.000 2.739 65 S HA 0.990 5.455 4.470 -0.008 0.000 0.306 65 S C 0.129 174.862 174.600 0.222 0.000 1.115 65 S CA -0.538 57.738 58.200 0.126 0.000 0.985 65 S CB 2.362 65.592 63.200 0.049 0.000 1.133 65 S HN 1.928 nan 8.310 nan 0.000 0.541 66 G N -0.601 108.263 108.800 0.107 0.000 2.352 66 G HA2 0.392 4.347 3.960 -0.008 0.000 0.303 66 G HA3 0.392 4.347 3.960 -0.008 0.000 0.303 66 G C -0.313 174.446 174.900 -0.236 0.000 1.593 66 G CA -0.079 44.960 45.100 -0.101 0.000 0.963 66 G HN 0.597 nan 8.290 nan 0.000 0.685 67 S N -0.920 114.439 115.700 -0.567 0.000 2.998 67 S HA 0.577 5.042 4.470 -0.008 0.000 0.208 67 S C 1.743 176.139 174.600 -0.340 0.000 0.876 67 S CA 1.720 59.727 58.200 -0.322 0.000 0.836 67 S CB 0.278 63.346 63.200 -0.220 0.000 0.817 67 S HN 1.744 nan 8.310 nan 0.000 0.631 68 G N -0.101 108.426 108.800 -0.454 0.000 2.570 68 G HA2 0.112 4.068 3.960 -0.008 0.000 0.213 68 G HA3 0.112 4.068 3.960 -0.008 0.000 0.213 68 G C 1.110 175.968 174.900 -0.071 0.000 1.391 68 G CA 0.811 45.837 45.100 -0.123 0.000 0.533 68 G HN 0.489 nan 8.290 nan 0.000 1.072 69 T N 0.498 114.954 114.554 -0.164 0.000 2.983 69 T HA 0.184 4.529 4.350 -0.008 0.000 0.250 69 T C 0.121 174.760 174.700 -0.102 0.000 1.037 69 T CA 0.499 62.579 62.100 -0.033 0.000 1.142 69 T CB 0.183 69.040 68.868 -0.018 0.000 0.876 69 T HN 0.126 nan 8.240 nan 0.000 0.455 70 D N 0.997 121.196 120.400 -0.335 0.000 2.317 70 D HA 0.536 5.172 4.640 -0.008 0.000 0.234 70 D C -1.221 174.757 176.300 -0.537 0.000 1.112 70 D CA -0.264 53.581 54.000 -0.258 0.000 0.840 70 D CB 0.619 41.328 40.800 -0.151 0.000 1.078 70 D HN 0.170 nan 8.370 nan 0.000 0.486 71 F N 0.751 120.774 119.950 0.122 0.000 2.576 71 F HA 0.569 5.092 4.527 -0.007 0.000 0.313 71 F C 0.122 176.100 175.800 0.295 0.000 1.078 71 F CA -0.870 57.248 58.000 0.197 0.000 0.921 71 F CB 2.186 41.315 39.000 0.215 0.000 1.232 71 F HN 0.020 nan 8.300 nan 0.000 0.459 72 T N 1.676 116.483 114.554 0.423 0.000 2.916 72 T HA 0.577 4.922 4.350 -0.008 0.000 0.298 72 T C -1.394 173.296 174.700 -0.017 0.000 1.031 72 T CA -0.570 61.675 62.100 0.240 0.000 0.993 72 T CB 1.972 70.888 68.868 0.079 0.000 1.045 72 T HN 0.519 nan 8.240 nan 0.000 0.454 73 L N 2.813 123.752 121.223 -0.473 0.000 2.272 73 L HA 0.582 4.917 4.340 -0.008 0.000 0.289 73 L C -0.669 175.912 176.870 -0.482 0.000 1.032 73 L CA -0.263 54.078 54.840 -0.831 0.000 0.810 73 L CB 0.570 41.596 42.059 -1.723 0.000 1.205 73 L HN 0.580 nan 8.230 nan 0.000 0.422 74 K N 6.507 126.707 120.400 -0.334 0.000 2.307 74 K HA 0.624 4.940 4.320 -0.008 0.000 0.263 74 K C -1.351 175.054 176.600 -0.325 0.000 0.973 74 K CA -0.314 55.809 56.287 -0.274 0.000 0.846 74 K CB 1.726 34.120 32.500 -0.177 0.000 1.100 74 K HN 0.445 nan 8.250 nan 0.000 0.438 75 I N 2.676 123.001 120.570 -0.409 0.000 2.439 75 I HA 0.274 4.440 4.170 -0.008 0.000 0.285 75 I C -0.359 175.508 176.117 -0.416 0.000 1.021 75 I CA -0.684 60.261 61.300 -0.592 0.000 1.091 75 I CB 1.266 38.733 38.000 -0.889 0.000 1.242 75 I HN 0.526 nan 8.210 nan 0.000 0.439 76 N N 5.272 123.760 118.700 -0.353 0.000 2.525 76 N HA 0.490 5.226 4.740 -0.008 0.000 0.288 76 N C -0.304 175.084 175.510 -0.202 0.000 1.242 76 N CA -0.923 51.992 53.050 -0.225 0.000 0.905 76 N CB 1.005 39.397 38.487 -0.159 0.000 1.258 76 N HN 0.371 nan 8.380 nan 0.000 0.551 77 R N -0.279 120.142 120.500 -0.132 0.000 3.188 77 R HA -0.123 4.212 4.340 -0.008 0.000 0.247 77 R C -0.902 175.339 176.300 -0.099 0.000 0.918 77 R CA 0.087 56.130 56.100 -0.095 0.000 0.629 77 R CB -2.197 28.059 30.300 -0.073 0.000 1.087 77 R HN 0.385 nan 8.270 nan 0.000 0.462 78 V N 1.983 121.833 119.914 -0.107 0.000 2.485 78 V HA -0.021 4.095 4.120 -0.008 0.000 0.287 78 V C 1.390 177.457 176.094 -0.045 0.000 1.022 78 V CA 0.658 62.901 62.300 -0.096 0.000 1.067 78 V CB 0.874 32.641 31.823 -0.094 0.000 0.967 78 V HN 0.237 nan 8.190 nan 0.000 0.479 79 E N 3.451 123.644 120.200 -0.012 0.000 2.284 79 E HA 0.518 4.863 4.350 -0.008 0.000 0.255 79 E C 1.065 177.676 176.600 0.018 0.000 1.052 79 E CA -0.235 56.170 56.400 0.009 0.000 0.904 79 E CB 1.309 31.032 29.700 0.038 0.000 1.217 79 E HN 0.579 nan 8.360 nan 0.000 0.438 80 A N 0.747 123.572 122.820 0.009 0.000 2.014 80 A HA -0.184 4.131 4.320 -0.008 0.000 0.218 80 A C 1.742 179.347 177.584 0.036 0.000 1.163 80 A CA 1.536 53.576 52.037 0.005 0.000 0.652 80 A CB -0.608 18.380 19.000 -0.020 0.000 0.808 80 A HN 0.655 nan 8.150 nan 0.000 0.449 81 E N 0.538 120.770 120.200 0.054 0.000 2.268 81 E HA -0.158 4.188 4.350 -0.008 0.000 0.195 81 E C 0.735 177.417 176.600 0.136 0.000 0.995 81 E CA 1.015 57.461 56.400 0.076 0.000 0.836 81 E CB -0.338 29.407 29.700 0.075 0.000 0.763 81 E HN 0.454 nan 8.360 nan 0.000 0.491 82 D N 0.835 121.345 120.400 0.183 0.000 2.263 82 D HA -0.073 4.562 4.640 -0.008 0.000 0.208 82 D C 0.621 177.106 176.300 0.308 0.000 0.971 82 D CA 0.413 54.604 54.000 0.318 0.000 0.867 82 D CB -0.266 40.665 40.800 0.219 0.000 0.929 82 D HN 0.145 nan 8.370 nan 0.000 0.492 83 L N -0.116 121.209 121.223 0.170 0.000 2.536 83 L HA 0.244 4.579 4.340 -0.008 0.000 0.294 83 L C 1.108 178.018 176.870 0.068 0.000 1.257 83 L CA 1.486 56.401 54.840 0.126 0.000 0.850 83 L CB 0.222 42.320 42.059 0.064 0.000 1.105 83 L HN 0.335 nan 8.230 nan 0.000 0.517 84 G N 1.952 110.782 108.800 0.050 0.000 2.343 84 G HA2 0.105 4.060 3.960 -0.008 0.000 0.465 84 G HA3 0.105 4.060 3.960 -0.008 0.000 0.465 84 G C -1.686 173.189 174.900 -0.041 0.000 1.282 84 G CA -0.603 44.480 45.100 -0.028 0.000 0.996 84 G HN 0.605 nan 8.290 nan 0.000 0.521 85 V N 0.463 120.346 119.914 -0.052 0.000 2.398 85 V HA 0.579 4.695 4.120 -0.008 0.000 0.286 85 V C -0.613 175.407 176.094 -0.122 0.000 1.026 85 V CA -0.688 61.575 62.300 -0.061 0.000 0.868 85 V CB 1.113 32.899 31.823 -0.063 0.000 0.982 85 V HN 0.595 nan 8.190 nan 0.000 0.443 86 Y N 4.127 124.433 120.300 0.009 0.000 2.326 86 Y HA 0.593 5.139 4.550 -0.006 0.000 0.337 86 Y C -0.390 175.591 175.900 0.136 0.000 1.023 86 Y CA -0.278 57.948 58.100 0.210 0.000 1.143 86 Y CB 0.976 39.596 38.460 0.265 0.000 1.183 86 Y HN 0.539 nan 8.280 nan 0.000 0.485 87 Y N 1.732 122.352 120.300 0.534 0.000 2.409 87 Y HA 0.497 5.043 4.550 -0.006 0.000 0.343 87 Y C -0.015 176.087 175.900 0.338 0.000 0.973 87 Y CA -1.654 56.698 58.100 0.420 0.000 1.064 87 Y CB 1.192 39.868 38.460 0.360 0.000 1.207 87 Y HN 0.677 nan 8.280 nan 0.000 0.452 88 c N 1.424 120.082 118.600 0.096 0.000 2.405 88 c HA 0.790 5.355 4.570 -0.008 0.000 0.365 88 c C -0.601 173.512 174.090 0.040 0.000 1.233 88 c CA -1.161 54.928 56.329 -0.399 0.000 2.230 88 c CB -0.077 41.812 42.510 -1.035 0.000 2.443 88 c HN 0.763 nan 8.230 nan 0.000 0.556 89 F N 2.818 122.621 119.950 -0.245 0.000 2.557 89 F HA 0.430 4.953 4.527 -0.006 0.000 0.316 89 F C -0.480 175.143 175.800 -0.295 0.000 1.141 89 F CA -0.393 57.417 58.000 -0.316 0.000 0.922 89 F CB 1.379 40.147 39.000 -0.386 0.000 1.194 89 F HN 0.866 nan 8.300 nan 0.000 0.443 90 Q N 4.371 123.674 119.800 -0.828 0.000 2.271 90 Q HA 0.508 4.844 4.340 -0.008 0.000 0.258 90 Q C -0.585 174.908 176.000 -0.844 0.000 0.936 90 Q CA -0.264 55.151 55.803 -0.647 0.000 0.909 90 Q CB 1.784 30.279 28.738 -0.406 0.000 1.253 90 Q HN 1.012 nan 8.270 nan 0.000 0.440 91 G N 2.442 110.962 108.800 -0.466 0.000 3.735 91 G HA2 0.093 4.049 3.960 -0.008 0.000 0.283 91 G HA3 0.093 4.049 3.960 -0.008 0.000 0.283 91 G C 0.598 175.354 174.900 -0.241 0.000 1.007 91 G CA 0.036 44.896 45.100 -0.401 0.000 0.821 91 G HN 0.617 nan 8.290 nan 0.000 0.505 92 S N 0.459 116.083 115.700 -0.128 0.000 2.345 92 S HA 0.068 4.534 4.470 -0.008 0.000 0.219 92 S C 0.808 175.145 174.600 -0.439 0.000 1.031 92 S CA 0.494 58.605 58.200 -0.148 0.000 0.984 92 S CB -0.133 62.901 63.200 -0.276 0.000 0.874 92 S HN 0.581 nan 8.310 nan 0.000 0.451 93 H N -0.759 118.288 119.070 -0.039 0.000 2.731 93 H HA 0.522 5.074 4.556 -0.008 0.000 0.368 93 H C -0.847 174.430 175.328 -0.085 0.000 1.168 93 H CA -0.894 55.125 56.048 -0.047 0.000 1.181 93 H CB 1.149 30.895 29.762 -0.026 0.000 1.743 93 H HN 0.090 nan 8.280 nan 0.000 0.547 94 L N 1.997 123.257 121.223 0.061 0.000 2.399 94 L HA 0.280 4.615 4.340 -0.008 0.000 0.266 94 L C -1.914 174.960 176.870 0.006 0.000 1.114 94 L CA -1.720 53.121 54.840 0.001 0.000 0.804 94 L CB 0.710 42.767 42.059 -0.003 0.000 1.146 94 L HN 0.433 nan 8.230 nan 0.000 0.451 95 P HA 0.218 nan 4.420 nan 0.000 0.275 95 P C -2.566 174.694 177.300 -0.065 0.000 1.227 95 P CA -1.235 61.853 63.100 -0.020 0.000 0.781 95 P CB 0.016 31.717 31.700 0.002 0.000 0.906 96 P HA 0.043 nan 4.420 nan 0.000 0.266 96 P C -0.581 176.546 177.300 -0.288 0.000 1.195 96 P CA 0.295 63.198 63.100 -0.329 0.000 0.768 96 P CB 0.421 31.916 31.700 -0.342 0.000 0.838 97 T N -0.664 113.595 114.554 -0.492 0.000 2.896 97 T HA 0.651 4.996 4.350 -0.008 0.000 0.297 97 T C -0.656 173.932 174.700 -0.187 0.000 1.108 97 T CA -0.609 61.388 62.100 -0.172 0.000 1.004 97 T CB 0.870 69.703 68.868 -0.059 0.000 1.159 97 T HN 0.053 nan 8.240 nan 0.000 0.499 98 F N 0.445 120.501 119.950 0.177 0.000 2.432 98 F HA 0.688 5.210 4.527 -0.008 0.000 0.329 98 F C 1.265 177.148 175.800 0.140 0.000 1.076 98 F CA -0.239 57.901 58.000 0.233 0.000 1.018 98 F CB 1.508 40.625 39.000 0.195 0.000 1.201 98 F HN 1.001 nan 8.300 nan 0.000 0.489 99 G N 0.105 109.126 108.800 0.367 0.000 2.537 99 G HA2 0.395 4.351 3.960 -0.008 0.000 0.273 99 G HA3 0.395 4.351 3.960 -0.008 0.000 0.273 99 G C 0.833 175.927 174.900 0.323 0.000 1.189 99 G CA -0.399 44.847 45.100 0.243 0.000 0.881 99 G HN 0.941 nan 8.290 nan 0.000 0.535 100 G N -0.936 107.989 108.800 0.208 0.000 3.061 100 G HA2 0.479 4.435 3.960 -0.008 0.000 0.208 100 G HA3 0.479 4.435 3.960 -0.008 0.000 0.208 100 G C 1.035 175.998 174.900 0.105 0.000 1.175 100 G CA 0.860 46.073 45.100 0.189 0.000 0.812 100 G HN 1.836 nan 8.290 nan 0.000 0.523 101 G N -1.211 107.582 108.800 -0.013 0.000 2.801 101 G HA2 0.009 3.965 3.960 -0.008 0.000 0.686 101 G HA3 0.009 3.965 3.960 -0.008 0.000 0.686 101 G C -0.397 174.412 174.900 -0.152 0.000 1.507 101 G CA -0.193 44.630 45.100 -0.463 0.000 0.980 101 G HN 0.617 nan 8.290 nan 0.000 0.589 102 T N 1.839 116.345 114.554 -0.081 0.000 2.841 102 T HA 0.486 4.831 4.350 -0.008 0.000 0.285 102 T C 0.263 175.006 174.700 0.072 0.000 0.991 102 T CA -0.625 61.498 62.100 0.039 0.000 0.966 102 T CB 1.570 70.505 68.868 0.112 0.000 0.962 102 T HN 0.703 nan 8.240 nan 0.000 0.438 103 K N 3.215 123.652 120.400 0.061 0.000 2.310 103 K HA 0.343 4.658 4.320 -0.008 0.000 0.290 103 K C -0.291 176.385 176.600 0.127 0.000 1.077 103 K CA -0.688 55.654 56.287 0.091 0.000 0.922 103 K CB 0.233 32.772 32.500 0.065 0.000 1.057 103 K HN 0.337 nan 8.250 nan 0.000 0.479 104 L N 4.398 125.741 121.223 0.199 0.000 2.361 104 L HA 0.172 4.507 4.340 -0.008 0.000 0.278 104 L C -0.454 176.495 176.870 0.132 0.000 1.113 104 L CA 0.475 55.416 54.840 0.168 0.000 0.849 104 L CB 0.714 42.930 42.059 0.262 0.000 1.155 104 L HN 0.660 nan 8.230 nan 0.000 0.452 105 E N 4.773 125.033 120.200 0.100 0.000 2.171 105 E HA 0.550 4.895 4.350 -0.008 0.000 0.271 105 E C -1.247 175.414 176.600 0.102 0.000 0.916 105 E CA -0.558 55.911 56.400 0.115 0.000 0.774 105 E CB 1.057 30.826 29.700 0.115 0.000 1.128 105 E HN 0.649 nan 8.360 nan 0.000 0.403 106 I N 3.730 124.370 120.570 0.117 0.000 2.460 106 I HA 0.332 4.498 4.170 -0.008 0.000 0.298 106 I C -0.379 175.828 176.117 0.150 0.000 0.989 106 I CA -0.766 60.585 61.300 0.084 0.000 1.173 106 I CB 1.703 39.721 38.000 0.031 0.000 1.338 106 I HN 0.401 nan 8.210 nan 0.000 0.456 107 K N 6.243 126.693 120.400 0.082 0.000 2.339 107 K HA 0.567 4.882 4.320 -0.008 0.000 0.264 107 K C -0.674 175.817 176.600 -0.181 0.000 0.986 107 K CA -0.637 55.697 56.287 0.079 0.000 0.866 107 K CB 1.408 33.985 32.500 0.127 0.000 1.103 107 K HN 0.501 nan 8.250 nan 0.000 0.441 108 R N 1.088 121.230 120.500 -0.598 0.000 3.228 108 R HA 0.740 5.075 4.340 -0.008 0.000 0.229 108 R C -0.691 175.302 176.300 -0.512 0.000 1.583 108 R CA -1.237 54.565 56.100 -0.496 0.000 1.035 108 R CB 0.150 30.185 30.300 -0.442 0.000 1.696 108 R HN 0.420 nan 8.270 nan 0.000 0.523 109 A N 0.901 123.532 122.820 -0.314 0.000 2.354 109 A HA 0.254 4.570 4.320 -0.008 0.000 0.269 109 A C -0.821 176.708 177.584 -0.091 0.000 1.109 109 A CA -0.471 51.475 52.037 -0.153 0.000 0.800 109 A CB -0.101 18.854 19.000 -0.074 0.000 1.045 109 A HN 0.576 nan 8.150 nan 0.000 0.489 110 D N 1.047 121.483 120.400 0.060 0.000 2.531 110 D HA 0.379 5.015 4.640 -0.008 0.000 0.239 110 D C 0.228 176.646 176.300 0.196 0.000 1.144 110 D CA 1.587 55.720 54.000 0.221 0.000 0.869 110 D CB 0.638 41.551 40.800 0.189 0.000 1.160 110 D HN 0.723 nan 8.370 nan 0.000 0.484 111 A N 1.758 124.757 122.820 0.300 0.000 2.355 111 A HA 0.740 5.055 4.320 -0.008 0.000 0.317 111 A C -0.251 177.513 177.584 0.301 0.000 1.094 111 A CA -0.695 51.484 52.037 0.235 0.000 0.764 111 A CB 1.448 20.556 19.000 0.179 0.000 1.230 111 A HN 0.570 nan 8.150 nan 0.000 0.448 112 A N 3.317 126.267 122.820 0.216 0.000 2.322 112 A HA 0.768 5.083 4.320 -0.008 0.000 0.269 112 A C -2.426 175.239 177.584 0.136 0.000 1.094 112 A CA -1.451 50.710 52.037 0.207 0.000 0.807 112 A CB -0.145 18.946 19.000 0.153 0.000 1.047 112 A HN 0.601 nan 8.150 nan 0.000 0.487 113 P HA 0.310 nan 4.420 nan 0.000 0.282 113 P C -0.781 176.543 177.300 0.039 0.000 1.249 113 P CA -0.069 63.059 63.100 0.047 0.000 0.806 113 P CB 1.040 32.652 31.700 -0.147 0.000 0.984 114 T N 1.615 116.205 114.554 0.060 0.000 2.801 114 T HA 0.335 4.680 4.350 -0.008 0.000 0.306 114 T C 0.224 174.944 174.700 0.033 0.000 1.020 114 T CA -0.451 61.673 62.100 0.041 0.000 0.948 114 T CB 0.422 69.320 68.868 0.051 0.000 0.962 114 T HN 0.084 nan 8.240 nan 0.000 0.465 115 V N 3.519 123.428 119.914 -0.009 0.000 2.539 115 V HA 0.661 4.776 4.120 -0.008 0.000 0.292 115 V C 0.038 176.082 176.094 -0.083 0.000 1.045 115 V CA -0.617 61.654 62.300 -0.047 0.000 0.945 115 V CB 1.634 33.396 31.823 -0.102 0.000 0.993 115 V HN 1.038 nan 8.190 nan 0.000 0.464 116 S N 4.962 120.569 115.700 -0.156 0.000 2.614 116 S HA 0.578 5.043 4.470 -0.008 0.000 0.275 116 S C -0.723 173.447 174.600 -0.718 0.000 1.161 116 S CA -0.422 57.531 58.200 -0.412 0.000 0.969 116 S CB 1.687 64.643 63.200 -0.406 0.000 1.059 116 S HN 0.711 nan 8.310 nan 0.000 0.482 117 I N 2.943 123.110 120.570 -0.671 0.000 2.353 117 I HA 0.625 4.791 4.170 -0.008 0.000 0.293 117 I C -1.761 173.866 176.117 -0.817 0.000 0.992 117 I CA -0.854 60.115 61.300 -0.551 0.000 1.268 117 I CB 0.378 38.269 38.000 -0.182 0.000 1.387 117 I HN 0.547 nan 8.210 nan 0.000 0.478 118 F N 8.270 128.056 119.950 -0.273 0.000 2.477 118 F HA 0.529 5.053 4.527 -0.006 0.000 0.335 118 F C -2.153 173.387 175.800 -0.432 0.000 1.130 118 F CA -2.703 55.092 58.000 -0.341 0.000 0.948 118 F CB 1.188 40.013 39.000 -0.292 0.000 1.154 118 F HN 0.309 nan 8.300 nan 0.000 0.439 119 P HA 0.222 nan 4.420 nan 0.000 0.274 119 P C -2.624 174.553 177.300 -0.205 0.000 1.231 119 P CA -1.400 61.446 63.100 -0.424 0.000 0.790 119 P CB 0.282 31.720 31.700 -0.437 0.000 0.951 120 P HA -0.021 nan 4.420 nan 0.000 0.269 120 P C -0.035 177.196 177.300 -0.116 0.000 1.205 120 P CA 0.499 63.432 63.100 -0.279 0.000 0.780 120 P CB 0.030 31.409 31.700 -0.536 0.000 0.858 121 S N 0.132 115.769 115.700 -0.104 0.000 2.586 121 S HA 0.176 4.642 4.470 -0.008 0.000 0.274 121 S C 1.322 175.911 174.600 -0.019 0.000 1.281 121 S CA -0.338 57.829 58.200 -0.055 0.000 1.035 121 S CB 0.666 63.827 63.200 -0.065 0.000 0.962 121 S HN 0.499 nan 8.310 nan 0.000 0.512 122 S N 2.496 118.198 115.700 0.003 0.000 2.392 122 S HA -0.284 4.181 4.470 -0.008 0.000 0.225 122 S C 1.914 176.519 174.600 0.008 0.000 1.041 122 S CA 1.440 59.651 58.200 0.019 0.000 1.100 122 S CB -0.998 62.213 63.200 0.017 0.000 1.029 122 S HN 0.911 nan 8.310 nan 0.000 0.424 123 E N 2.141 122.339 120.200 -0.004 0.000 2.068 123 E HA -0.366 3.979 4.350 -0.008 0.000 0.207 123 E C 2.276 178.868 176.600 -0.013 0.000 1.032 123 E CA 1.803 58.198 56.400 -0.008 0.000 0.839 123 E CB -0.845 28.846 29.700 -0.015 0.000 0.758 123 E HN 0.779 nan 8.360 nan 0.000 0.457 124 Q N 0.819 120.604 119.800 -0.026 0.000 2.124 124 Q HA -0.111 4.225 4.340 -0.008 0.000 0.202 124 Q C 2.583 178.565 176.000 -0.031 0.000 0.977 124 Q CA 0.983 56.764 55.803 -0.037 0.000 0.850 124 Q CB -0.082 28.619 28.738 -0.062 0.000 0.901 124 Q HN 0.390 nan 8.270 nan 0.000 0.429 125 L N 0.635 121.847 121.223 -0.019 0.000 2.191 125 L HA -0.132 4.203 4.340 -0.008 0.000 0.212 125 L C 1.846 178.729 176.870 0.023 0.000 1.103 125 L CA 1.590 56.437 54.840 0.012 0.000 0.769 125 L CB -0.259 41.837 42.059 0.062 0.000 0.908 125 L HN 0.375 nan 8.230 nan 0.000 0.438 126 T N -4.827 109.735 114.554 0.014 0.000 3.317 126 T HA 0.037 4.382 4.350 -0.008 0.000 0.250 126 T C 1.098 175.800 174.700 0.004 0.000 1.106 126 T CA 0.094 62.202 62.100 0.013 0.000 0.986 126 T CB 0.230 69.105 68.868 0.011 0.000 1.010 126 T HN 0.007 nan 8.240 nan 0.000 0.560 127 S N 0.270 115.968 115.700 -0.002 0.000 2.711 127 S HA 0.518 4.983 4.470 -0.008 0.000 0.247 127 S C 1.637 176.232 174.600 -0.009 0.000 1.079 127 S CA -0.005 58.190 58.200 -0.008 0.000 1.050 127 S CB -0.304 62.886 63.200 -0.017 0.000 0.885 127 S HN 0.791 nan 8.310 nan 0.000 0.498 128 G N 0.931 109.731 108.800 0.000 0.000 2.257 128 G HA2 -0.225 3.731 3.960 -0.008 0.000 0.267 128 G HA3 -0.225 3.731 3.960 -0.008 0.000 0.267 128 G C 0.375 175.273 174.900 -0.004 0.000 0.984 128 G CA 0.144 45.246 45.100 0.003 0.000 0.626 128 G HN 0.888 nan 8.290 nan 0.000 0.540 129 G N -1.010 107.777 108.800 -0.022 0.000 2.511 129 G HA2 0.875 4.830 3.960 -0.008 0.000 0.318 129 G HA3 0.875 4.830 3.960 -0.008 0.000 0.318 129 G C -0.559 174.289 174.900 -0.087 0.000 1.210 129 G CA -0.005 45.065 45.100 -0.050 0.000 0.969 129 G HN 1.659 nan 8.290 nan 0.000 0.484 130 A N 0.370 123.098 122.820 -0.154 0.000 2.442 130 A HA 0.719 5.035 4.320 -0.008 0.000 0.284 130 A C -0.532 176.806 177.584 -0.410 0.000 1.058 130 A CA -0.477 51.367 52.037 -0.322 0.000 0.738 130 A CB 1.304 20.103 19.000 -0.334 0.000 1.242 130 A HN 0.857 nan 8.150 nan 0.000 0.421 131 S N 1.120 116.560 115.700 -0.433 0.000 2.605 131 S HA 0.564 5.030 4.470 -0.008 0.000 0.308 131 S C -0.398 173.924 174.600 -0.464 0.000 1.113 131 S CA -0.563 57.397 58.200 -0.399 0.000 1.049 131 S CB 1.543 64.586 63.200 -0.262 0.000 1.001 131 S HN 0.949 nan 8.310 nan 0.000 0.480 132 V N 2.697 122.278 119.914 -0.555 0.000 2.294 132 V HA 0.411 4.526 4.120 -0.008 0.000 0.272 132 V C -0.200 175.638 176.094 -0.427 0.000 1.027 132 V CA -0.810 61.187 62.300 -0.506 0.000 0.823 132 V CB 0.603 32.097 31.823 -0.547 0.000 1.030 132 V HN 0.633 nan 8.190 nan 0.000 0.457 133 V N 4.220 124.016 119.914 -0.197 0.000 2.364 133 V HA 0.301 4.416 4.120 -0.008 0.000 0.272 133 V C 0.447 176.508 176.094 -0.055 0.000 1.036 133 V CA -0.203 62.042 62.300 -0.092 0.000 0.880 133 V CB 1.230 32.941 31.823 -0.186 0.000 0.991 133 V HN 1.014 nan 8.190 nan 0.000 0.460 134 c N 5.928 124.630 118.600 0.171 0.000 2.328 134 c HA 0.825 5.390 4.570 -0.008 0.000 0.378 134 c C -0.605 173.371 174.090 -0.191 0.000 1.249 134 c CA -0.334 55.939 56.329 -0.094 0.000 2.204 134 c CB 0.955 43.344 42.510 -0.201 0.000 2.218 134 c HN 0.694 nan 8.230 nan 0.000 0.564 135 F N 1.564 121.485 119.950 -0.048 0.000 2.601 135 F HA 0.731 5.254 4.527 -0.008 0.000 0.309 135 F C -0.694 175.061 175.800 -0.074 0.000 1.089 135 F CA -1.099 56.891 58.000 -0.016 0.000 0.940 135 F CB 1.453 40.506 39.000 0.088 0.000 1.273 135 F HN 0.173 nan 8.300 nan 0.000 0.450 136 L N 3.722 125.044 121.223 0.164 0.000 2.491 136 L HA 0.455 4.791 4.340 -0.008 0.000 0.267 136 L C -0.665 176.301 176.870 0.160 0.000 0.971 136 L CA -0.270 54.620 54.840 0.083 0.000 0.857 136 L CB 1.657 43.693 42.059 -0.038 0.000 1.226 136 L HN 0.438 nan 8.230 nan 0.000 0.408 137 N N 1.994 120.776 118.700 0.137 0.000 2.272 137 N HA 0.398 5.133 4.740 -0.008 0.000 0.305 137 N C -0.721 174.852 175.510 0.105 0.000 1.103 137 N CA -0.809 52.290 53.050 0.083 0.000 0.791 137 N CB 2.034 40.529 38.487 0.014 0.000 1.356 137 N HN 0.543 nan 8.380 nan 0.000 0.486 138 N N 0.326 119.031 118.700 0.008 0.000 2.641 138 N HA -0.216 4.519 4.740 -0.008 0.000 0.267 138 N C -1.316 174.243 175.510 0.081 0.000 1.087 138 N CA 0.702 53.742 53.050 -0.017 0.000 0.731 138 N CB -1.461 37.031 38.487 0.009 0.000 0.886 138 N HN 0.406 nan 8.380 nan 0.000 0.547 139 F N -1.627 118.368 119.950 0.075 0.000 2.556 139 F HA 0.849 5.372 4.527 -0.007 0.000 0.327 139 F C -0.468 175.514 175.800 0.305 0.000 1.059 139 F CA -1.463 56.591 58.000 0.090 0.000 0.953 139 F CB 1.321 40.222 39.000 -0.164 0.000 1.227 139 F HN 0.034 nan 8.300 nan 0.000 0.478 140 Y N 2.534 123.131 120.300 0.495 0.000 2.399 140 Y HA 0.489 5.034 4.550 -0.008 0.000 0.327 140 Y C -2.829 173.386 175.900 0.524 0.000 1.111 140 Y CA -2.359 56.034 58.100 0.489 0.000 1.047 140 Y CB 2.352 40.960 38.460 0.245 0.000 1.259 140 Y HN 0.512 nan 8.280 nan 0.000 0.434 141 P HA 0.072 nan 4.420 nan 0.000 0.286 141 P C -0.025 177.462 177.300 0.312 0.000 1.293 141 P CA -0.168 62.868 63.100 -0.107 0.000 0.770 141 P CB 1.100 32.758 31.700 -0.070 0.000 1.206 142 K N -0.449 119.915 120.400 -0.060 0.000 2.555 142 K HA -0.023 4.293 4.320 -0.008 0.000 0.193 142 K C -0.318 176.438 176.600 0.259 0.000 1.032 142 K CA 0.480 56.753 56.287 -0.023 0.000 1.004 142 K CB -0.136 31.706 32.500 -1.097 0.000 0.804 142 K HN 0.381 nan 8.250 nan 0.000 0.496 143 D N 1.479 121.962 120.400 0.137 0.000 2.339 143 D HA 0.166 4.801 4.640 -0.008 0.000 0.241 143 D C -0.064 176.320 176.300 0.141 0.000 1.183 143 D CA 0.179 54.227 54.000 0.080 0.000 0.859 143 D CB 1.286 42.091 40.800 0.007 0.000 1.067 143 D HN 0.140 nan 8.370 nan 0.000 0.484 144 I N 1.493 122.110 120.570 0.079 0.000 3.095 144 I HA 0.251 4.417 4.170 -0.008 0.000 0.310 144 I C -1.003 175.132 176.117 0.029 0.000 1.196 144 I CA -0.764 60.530 61.300 -0.011 0.000 0.985 144 I CB 3.091 40.840 38.000 -0.418 0.000 1.250 144 I HN 0.191 nan 8.210 nan 0.000 0.446 145 N N 2.985 121.674 118.700 -0.018 0.000 2.260 145 N HA 0.621 5.357 4.740 -0.008 0.000 0.293 145 N C -2.024 173.442 175.510 -0.073 0.000 1.058 145 N CA -0.312 52.733 53.050 -0.009 0.000 0.824 145 N CB 2.753 41.241 38.487 0.001 0.000 1.551 145 N HN 0.198 nan 8.380 nan 0.000 0.475 146 V N 2.977 122.841 119.914 -0.083 0.000 2.686 146 V HA 0.473 4.588 4.120 -0.008 0.000 0.306 146 V C -0.578 175.418 176.094 -0.163 0.000 1.065 146 V CA -0.734 61.459 62.300 -0.178 0.000 0.894 146 V CB 2.083 33.752 31.823 -0.258 0.000 1.004 146 V HN 0.658 nan 8.190 nan 0.000 0.424 147 K N 3.348 123.620 120.400 -0.213 0.000 2.469 147 K HA 0.476 4.791 4.320 -0.008 0.000 0.254 147 K C -2.173 174.307 176.600 -0.201 0.000 0.939 147 K CA -0.698 55.513 56.287 -0.126 0.000 0.812 147 K CB 2.338 34.822 32.500 -0.027 0.000 1.301 147 K HN 0.562 nan 8.250 nan 0.000 0.433 148 W N 3.032 124.340 121.300 0.014 0.000 2.314 148 W HA 0.401 5.056 4.660 -0.008 0.000 0.310 148 W C -0.209 176.328 176.519 0.030 0.000 1.075 148 W CA -0.626 56.738 57.345 0.031 0.000 1.253 148 W CB 1.511 30.993 29.460 0.037 0.000 1.238 148 W HN 0.402 nan 8.180 nan 0.000 0.440 149 K N 3.307 123.856 120.400 0.248 0.000 2.110 149 K HA 0.521 4.836 4.320 -0.008 0.000 0.263 149 K C -0.150 176.530 176.600 0.134 0.000 0.975 149 K CA -0.449 55.926 56.287 0.147 0.000 0.895 149 K CB 1.204 33.750 32.500 0.076 0.000 1.060 149 K HN 0.366 nan 8.250 nan 0.000 0.448 150 I N 3.098 123.689 120.570 0.035 0.000 2.833 150 I HA 0.141 4.307 4.170 -0.008 0.000 0.286 150 I C -0.864 175.214 176.117 -0.065 0.000 1.287 150 I CA -0.216 61.021 61.300 -0.105 0.000 1.046 150 I CB 0.655 38.524 38.000 -0.218 0.000 1.612 150 I HN 0.692 nan 8.210 nan 0.000 0.585 151 D N 3.875 124.233 120.400 -0.070 0.000 2.846 151 D HA -0.128 4.508 4.640 -0.008 0.000 0.231 151 D C 1.029 177.326 176.300 -0.005 0.000 1.102 151 D CA 1.494 55.474 54.000 -0.032 0.000 0.744 151 D CB -0.807 40.007 40.800 0.023 0.000 1.092 151 D HN 0.972 nan 8.370 nan 0.000 0.437 152 G N -1.078 107.721 108.800 -0.001 0.000 2.659 152 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.202 152 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.202 152 G C 0.394 175.305 174.900 0.018 0.000 1.186 152 G CA 0.718 45.822 45.100 0.007 0.000 0.783 152 G HN 0.946 nan 8.290 nan 0.000 0.521 153 S N 0.721 116.437 115.700 0.025 0.000 2.661 153 S HA 0.613 5.078 4.470 -0.008 0.000 0.265 153 S C 0.151 174.779 174.600 0.047 0.000 1.225 153 S CA 0.353 58.572 58.200 0.032 0.000 0.986 153 S CB 1.181 64.401 63.200 0.033 0.000 1.008 153 S HN 0.463 nan 8.310 nan 0.000 0.565 154 E N 0.330 120.561 120.200 0.052 0.000 2.222 154 E HA 0.469 4.814 4.350 -0.008 0.000 0.272 154 E C -0.800 175.852 176.600 0.087 0.000 0.982 154 E CA -0.885 55.560 56.400 0.074 0.000 0.842 154 E CB 0.843 30.578 29.700 0.059 0.000 1.144 154 E HN 0.292 nan 8.360 nan 0.000 0.397 155 R N 1.657 122.238 120.500 0.135 0.000 2.534 155 R HA 0.251 4.587 4.340 -0.008 0.000 0.301 155 R C -0.180 176.210 176.300 0.150 0.000 0.961 155 R CA -0.263 55.914 56.100 0.128 0.000 0.871 155 R CB 1.390 31.771 30.300 0.135 0.000 1.170 155 R HN 0.651 nan 8.270 nan 0.000 0.446 156 Q N 0.347 120.207 119.800 0.100 0.000 2.215 156 Q HA 0.115 4.451 4.340 -0.008 0.000 0.257 156 Q C -0.169 175.872 176.000 0.069 0.000 0.792 156 Q CA -0.181 55.680 55.803 0.096 0.000 0.958 156 Q CB 0.614 29.398 28.738 0.076 0.000 1.158 156 Q HN 0.490 nan 8.270 nan 0.000 0.490 157 N N 0.836 119.564 118.700 0.046 0.000 2.394 157 N HA 0.000 4.736 4.740 -0.008 0.000 0.277 157 N C 0.949 176.471 175.510 0.019 0.000 1.346 157 N CA 1.598 54.664 53.050 0.028 0.000 0.910 157 N CB 0.171 38.668 38.487 0.016 0.000 1.201 157 N HN 0.386 nan 8.380 nan 0.000 0.488 158 G N 1.918 110.733 108.800 0.026 0.000 2.228 158 G HA2 -0.315 3.641 3.960 -0.008 0.000 0.270 158 G HA3 -0.315 3.641 3.960 -0.008 0.000 0.270 158 G C 0.300 175.217 174.900 0.029 0.000 0.976 158 G CA 0.536 45.650 45.100 0.022 0.000 0.636 158 G HN 0.686 nan 8.290 nan 0.000 0.542 159 V N 0.706 120.646 119.914 0.044 0.000 2.953 159 V HA 0.308 4.423 4.120 -0.008 0.000 0.304 159 V C 0.720 176.869 176.094 0.091 0.000 1.138 159 V CA 1.364 63.705 62.300 0.069 0.000 1.266 159 V CB 0.852 32.758 31.823 0.139 0.000 0.923 159 V HN 0.695 nan 8.190 nan 0.000 0.505 160 L N 4.296 125.578 121.223 0.099 0.000 2.441 160 L HA 0.611 4.946 4.340 -0.008 0.000 0.270 160 L C -0.502 176.442 176.870 0.122 0.000 0.973 160 L CA -0.665 54.240 54.840 0.108 0.000 0.842 160 L CB 1.491 43.597 42.059 0.079 0.000 1.239 160 L HN 0.501 nan 8.230 nan 0.000 0.406 161 N N 1.499 120.277 118.700 0.131 0.000 2.430 161 N HA 0.617 5.352 4.740 -0.008 0.000 0.298 161 N C -0.786 174.779 175.510 0.091 0.000 1.130 161 N CA -0.681 52.391 53.050 0.036 0.000 0.894 161 N CB 2.223 40.619 38.487 -0.151 0.000 1.209 161 N HN 0.612 nan 8.380 nan 0.000 0.503 162 S N 0.486 116.189 115.700 0.006 0.000 2.594 162 S HA 0.450 4.916 4.470 -0.008 0.000 0.296 162 S C -1.098 173.539 174.600 0.060 0.000 1.124 162 S CA -0.805 57.476 58.200 0.134 0.000 1.011 162 S CB 0.853 64.125 63.200 0.121 0.000 1.016 162 S HN 0.507 nan 8.310 nan 0.000 0.485 163 W N 2.356 123.712 121.300 0.093 0.000 2.367 163 W HA 0.479 5.134 4.660 -0.008 0.000 0.369 163 W C 0.494 177.053 176.519 0.068 0.000 1.276 163 W CA -0.544 56.860 57.345 0.098 0.000 1.415 163 W CB 1.715 31.226 29.460 0.086 0.000 1.306 163 W HN 0.783 nan 8.180 nan 0.000 0.669 164 T N -1.404 113.342 114.554 0.320 0.000 2.932 164 T HA 0.326 4.671 4.350 -0.008 0.000 0.289 164 T C -0.864 173.976 174.700 0.234 0.000 1.039 164 T CA -0.772 61.442 62.100 0.190 0.000 1.024 164 T CB 2.030 70.942 68.868 0.074 0.000 1.090 164 T HN 0.076 nan 8.240 nan 0.000 0.496 165 D N 1.205 121.700 120.400 0.158 0.000 2.341 165 D HA 0.206 4.842 4.640 -0.008 0.000 0.245 165 D C 0.300 176.664 176.300 0.106 0.000 1.106 165 D CA -0.016 54.086 54.000 0.171 0.000 0.905 165 D CB 0.511 41.377 40.800 0.109 0.000 1.202 165 D HN 0.600 nan 8.370 nan 0.000 0.426 166 Q N 1.293 121.129 119.800 0.061 0.000 2.485 166 Q HA -0.144 4.192 4.340 -0.008 0.000 0.348 166 Q C -0.436 175.468 176.000 -0.159 0.000 1.097 166 Q CA 0.425 56.054 55.803 -0.291 0.000 1.079 166 Q CB 0.357 28.915 28.738 -0.300 0.000 1.108 166 Q HN 0.425 nan 8.270 nan 0.000 0.400 167 D N 0.633 120.918 120.400 -0.191 0.000 2.419 167 D HA -0.030 4.606 4.640 -0.008 0.000 0.236 167 D C 0.049 176.304 176.300 -0.074 0.000 1.165 167 D CA 0.412 54.347 54.000 -0.108 0.000 0.882 167 D CB 0.765 41.500 40.800 -0.109 0.000 1.201 167 D HN 0.486 nan 8.370 nan 0.000 0.443 168 S N 1.597 117.272 115.700 -0.043 0.000 2.577 168 S HA 0.106 4.572 4.470 -0.008 0.000 0.219 168 S C 0.865 175.452 174.600 -0.020 0.000 0.962 168 S CA -0.285 57.903 58.200 -0.020 0.000 0.921 168 S CB 0.282 63.479 63.200 -0.005 0.000 0.789 168 S HN 0.355 nan 8.310 nan 0.000 0.497 169 K N 1.494 121.872 120.400 -0.035 0.000 2.424 169 K HA 0.127 4.442 4.320 -0.008 0.000 0.200 169 K C 0.869 177.445 176.600 -0.040 0.000 1.279 169 K CA 1.006 57.275 56.287 -0.030 0.000 0.918 169 K CB -0.108 32.376 32.500 -0.027 0.000 1.287 169 K HN 0.407 nan 8.250 nan 0.000 0.502 170 D N -0.279 120.088 120.400 -0.055 0.000 2.441 170 D HA 0.054 4.690 4.640 -0.008 0.000 0.210 170 D C -0.412 175.832 176.300 -0.093 0.000 1.102 170 D CA 0.139 54.100 54.000 -0.064 0.000 0.840 170 D CB 0.308 41.076 40.800 -0.054 0.000 0.990 170 D HN -0.094 nan 8.370 nan 0.000 0.505 171 S N -0.113 115.523 115.700 -0.107 0.000 3.706 171 S HA -0.147 4.318 4.470 -0.008 0.000 0.363 171 S C 0.344 174.808 174.600 -0.228 0.000 0.999 171 S CA 0.895 59.006 58.200 -0.150 0.000 1.143 171 S CB -2.819 60.313 63.200 -0.113 0.000 0.902 171 S HN 0.799 nan 8.310 nan 0.000 0.476 172 T N -1.390 113.011 114.554 -0.254 0.000 2.940 172 T HA 0.761 5.106 4.350 -0.008 0.000 0.288 172 T C -0.293 174.103 174.700 -0.506 0.000 1.033 172 T CA -0.862 61.045 62.100 -0.321 0.000 1.033 172 T CB 1.069 69.842 68.868 -0.157 0.000 1.079 172 T HN 0.200 nan 8.240 nan 0.000 0.496 173 Y N 0.025 120.089 120.300 -0.393 0.000 2.403 173 Y HA 0.680 5.225 4.550 -0.008 0.000 0.323 173 Y C 0.777 176.165 175.900 -0.854 0.000 1.226 173 Y CA -0.834 56.928 58.100 -0.563 0.000 1.235 173 Y CB 1.738 39.849 38.460 -0.582 0.000 1.248 173 Y HN 0.794 nan 8.280 nan 0.000 0.489 174 S N 2.264 117.803 115.700 -0.269 0.000 2.627 174 S HA 0.723 5.188 4.470 -0.008 0.000 0.283 174 S C -1.270 173.327 174.600 -0.005 0.000 1.127 174 S CA -1.012 57.114 58.200 -0.124 0.000 0.863 174 S CB 2.293 65.434 63.200 -0.097 0.000 1.121 174 S HN 0.675 nan 8.310 nan 0.000 0.479 175 M N 1.575 121.175 119.600 0.000 0.000 2.470 175 M HA 0.567 5.042 4.480 -0.008 0.000 0.285 175 M C -1.798 174.448 176.300 -0.090 0.000 1.213 175 M CA -0.311 54.822 55.300 -0.277 0.000 0.901 175 M CB 2.204 34.291 32.600 -0.855 0.000 1.718 175 M HN 0.649 nan 8.290 nan 0.000 0.469 176 S N 1.782 117.455 115.700 -0.045 0.000 2.519 176 S HA 0.632 5.097 4.470 -0.008 0.000 0.309 176 S C -1.239 173.405 174.600 0.074 0.000 1.100 176 S CA -0.364 57.962 58.200 0.211 0.000 1.059 176 S CB 1.601 65.026 63.200 0.375 0.000 1.008 176 S HN 0.687 nan 8.310 nan 0.000 0.478 177 S N 2.881 118.650 115.700 0.115 0.000 2.472 177 S HA 0.689 5.154 4.470 -0.008 0.000 0.303 177 S C -0.640 174.148 174.600 0.314 0.000 1.099 177 S CA -0.376 57.943 58.200 0.197 0.000 1.077 177 S CB 1.347 64.661 63.200 0.189 0.000 1.031 177 S HN 0.750 nan 8.310 nan 0.000 0.487 178 T N 3.760 118.439 114.554 0.208 0.000 2.829 178 T HA 0.502 4.848 4.350 -0.008 0.000 0.280 178 T C -1.057 173.508 174.700 -0.225 0.000 0.999 178 T CA -0.366 61.741 62.100 0.012 0.000 0.983 178 T CB 1.119 69.961 68.868 -0.044 0.000 0.968 178 T HN 0.393 nan 8.240 nan 0.000 0.446 179 L N 4.003 124.812 121.223 -0.691 0.000 2.387 179 L HA 0.437 4.772 4.340 -0.008 0.000 0.259 179 L C -0.225 176.297 176.870 -0.581 0.000 1.050 179 L CA 0.005 54.292 54.840 -0.921 0.000 0.922 179 L CB 0.426 41.346 42.059 -1.898 0.000 1.280 179 L HN 0.606 nan 8.230 nan 0.000 0.449 180 T N 4.643 118.985 114.554 -0.354 0.000 2.867 180 T HA 0.712 5.057 4.350 -0.008 0.000 0.282 180 T C 0.115 174.698 174.700 -0.195 0.000 1.000 180 T CA -0.278 61.661 62.100 -0.268 0.000 1.042 180 T CB 1.401 70.157 68.868 -0.186 0.000 0.973 180 T HN 0.436 nan 8.240 nan 0.000 0.465 181 L N 0.515 121.637 121.223 -0.167 0.000 3.223 181 L HA 0.819 5.154 4.340 -0.008 0.000 0.228 181 L C 0.351 177.186 176.870 -0.058 0.000 1.946 181 L CA -1.164 53.623 54.840 -0.088 0.000 1.946 181 L CB 0.067 42.094 42.059 -0.054 0.000 1.990 181 L HN 0.585 nan 8.230 nan 0.000 0.553 182 T N -3.474 111.075 114.554 -0.007 0.000 2.940 182 T HA 0.434 4.779 4.350 -0.008 0.000 0.288 182 T C 0.670 175.410 174.700 0.067 0.000 1.033 182 T CA -0.710 61.400 62.100 0.017 0.000 1.033 182 T CB 1.793 70.679 68.868 0.030 0.000 1.079 182 T HN 0.477 nan 8.240 nan 0.000 0.496 183 K N 0.853 121.296 120.400 0.070 0.000 2.001 183 K HA -0.186 4.129 4.320 -0.008 0.000 0.214 183 K C 1.478 178.175 176.600 0.162 0.000 1.050 183 K CA 2.160 58.529 56.287 0.137 0.000 0.934 183 K CB -0.697 31.859 32.500 0.093 0.000 0.718 183 K HN 0.769 nan 8.250 nan 0.000 0.443 184 D N 0.614 121.076 120.400 0.104 0.000 2.797 184 D HA -0.241 4.395 4.640 -0.008 0.000 0.222 184 D C 1.766 178.142 176.300 0.127 0.000 1.070 184 D CA 2.466 56.519 54.000 0.089 0.000 0.926 184 D CB -0.403 40.437 40.800 0.067 0.000 1.136 184 D HN 0.450 nan 8.370 nan 0.000 0.487 185 E N -1.271 119.025 120.200 0.160 0.000 2.209 185 E HA -0.225 4.121 4.350 -0.008 0.000 0.196 185 E C 2.055 178.896 176.600 0.402 0.000 0.993 185 E CA 0.872 57.425 56.400 0.255 0.000 0.819 185 E CB -0.297 29.523 29.700 0.201 0.000 0.745 185 E HN 0.469 nan 8.360 nan 0.000 0.477 186 Y N 1.880 122.285 120.300 0.174 0.000 2.337 186 Y HA -0.030 4.516 4.550 -0.007 0.000 0.293 186 Y C 1.774 177.801 175.900 0.212 0.000 1.123 186 Y CA 1.059 59.281 58.100 0.203 0.000 1.201 186 Y CB 0.168 38.655 38.460 0.046 0.000 1.011 186 Y HN -0.048 nan 8.280 nan 0.000 0.545 187 E N 0.603 120.856 120.200 0.088 0.000 2.505 187 E HA -0.060 4.286 4.350 -0.008 0.000 0.197 187 E C 0.738 177.321 176.600 -0.028 0.000 1.111 187 E CA 0.280 56.674 56.400 -0.011 0.000 0.887 187 E CB -0.013 29.708 29.700 0.035 0.000 0.913 187 E HN 0.567 nan 8.360 nan 0.000 0.517 188 R N -1.379 119.114 120.500 -0.011 0.000 2.504 188 R HA 0.168 4.504 4.340 -0.008 0.000 0.341 188 R C -0.571 175.512 176.300 -0.361 0.000 0.905 188 R CA -0.349 55.663 56.100 -0.148 0.000 1.133 188 R CB 0.073 30.287 30.300 -0.144 0.000 1.704 188 R HN 0.068 nan 8.270 nan 0.000 0.503 189 H N 0.716 119.746 119.070 -0.066 0.000 2.489 189 H HA 0.301 4.853 4.556 -0.008 0.000 0.343 189 H C 0.289 175.463 175.328 -0.256 0.000 1.086 189 H CA -0.672 55.259 56.048 -0.194 0.000 1.198 189 H CB 2.049 31.647 29.762 -0.274 0.000 1.490 189 H HN -0.035 nan 8.280 nan 0.000 0.504 190 N N 1.717 120.285 118.700 -0.220 0.000 2.244 190 N HA -0.030 4.705 4.740 -0.008 0.000 0.189 190 N C -0.171 175.152 175.510 -0.313 0.000 1.047 190 N CA 0.409 53.332 53.050 -0.211 0.000 0.870 190 N CB 0.366 38.750 38.487 -0.171 0.000 1.041 190 N HN 0.497 nan 8.380 nan 0.000 0.448 191 S N -0.472 115.010 115.700 -0.363 0.000 2.610 191 S HA 0.458 4.923 4.470 -0.008 0.000 0.273 191 S C -1.096 173.198 174.600 -0.511 0.000 1.274 191 S CA -0.381 57.593 58.200 -0.377 0.000 1.023 191 S CB 0.967 64.041 63.200 -0.210 0.000 0.962 191 S HN 0.317 nan 8.310 nan 0.000 0.523 192 Y N -0.208 119.989 120.300 -0.172 0.000 2.433 192 Y HA 0.417 4.962 4.550 -0.007 0.000 0.337 192 Y C 0.106 176.171 175.900 0.276 0.000 1.026 192 Y CA -0.701 57.483 58.100 0.139 0.000 1.037 192 Y CB 2.158 40.837 38.460 0.365 0.000 1.245 192 Y HN 0.565 nan 8.280 nan 0.000 0.443 193 T N 1.641 116.419 114.554 0.374 0.000 2.823 193 T HA 0.261 4.607 4.350 -0.008 0.000 0.279 193 T C -0.945 173.871 174.700 0.193 0.000 0.998 193 T CA -0.550 61.693 62.100 0.239 0.000 0.994 193 T CB 1.189 70.123 68.868 0.110 0.000 0.960 193 T HN 0.768 nan 8.240 nan 0.000 0.448 194 c N 5.256 123.842 118.600 -0.024 0.000 2.376 194 c HA 0.337 4.903 4.570 -0.008 0.000 0.341 194 c C 0.410 174.306 174.090 -0.323 0.000 1.106 194 c CA -0.772 55.309 56.329 -0.414 0.000 1.631 194 c CB -1.830 40.398 42.510 -0.470 0.000 1.649 194 c HN 0.761 nan 8.230 nan 0.000 0.456 195 E N 2.086 122.125 120.200 -0.270 0.000 2.392 195 E HA 0.542 4.887 4.350 -0.008 0.000 0.259 195 E C -0.025 176.440 176.600 -0.225 0.000 1.108 195 E CA 0.191 56.482 56.400 -0.182 0.000 0.916 195 E CB 1.437 31.070 29.700 -0.112 0.000 0.989 195 E HN 0.856 nan 8.360 nan 0.000 0.432 196 A N 1.442 124.171 122.820 -0.153 0.000 2.528 196 A HA 0.349 4.664 4.320 -0.008 0.000 0.306 196 A C -0.657 176.874 177.584 -0.089 0.000 1.042 196 A CA -0.805 51.141 52.037 -0.151 0.000 0.950 196 A CB 0.646 19.527 19.000 -0.198 0.000 1.374 196 A HN 0.422 nan 8.150 nan 0.000 0.387 197 T N 1.781 116.298 114.554 -0.062 0.000 2.925 197 T HA 0.825 5.170 4.350 -0.008 0.000 0.285 197 T C -0.348 174.375 174.700 0.037 0.000 1.021 197 T CA -0.395 61.695 62.100 -0.017 0.000 1.042 197 T CB 1.318 70.175 68.868 -0.017 0.000 1.037 197 T HN 0.787 nan 8.240 nan 0.000 0.481 198 H N 0.262 119.286 119.070 -0.077 0.000 3.037 198 H HA 0.226 4.777 4.556 -0.007 0.000 0.355 198 H C 0.274 175.584 175.328 -0.029 0.000 1.263 198 H CA -0.843 55.159 56.048 -0.077 0.000 1.129 198 H CB 1.708 31.407 29.762 -0.106 0.000 1.861 198 H HN 0.514 nan 8.280 nan 0.000 0.546 199 K N 0.632 120.599 120.400 -0.721 0.000 2.281 199 K HA -0.100 4.215 4.320 -0.008 0.000 0.203 199 K C 1.598 178.024 176.600 -0.290 0.000 1.046 199 K CA 1.794 57.801 56.287 -0.465 0.000 0.938 199 K CB -0.280 31.936 32.500 -0.474 0.000 0.737 199 K HN 0.600 nan 8.250 nan 0.000 0.458 200 T N -0.350 114.041 114.554 -0.272 0.000 2.639 200 T HA -0.096 4.250 4.350 -0.008 0.000 0.261 200 T C 1.490 176.204 174.700 0.023 0.000 1.053 200 T CA 0.731 62.843 62.100 0.020 0.000 1.158 200 T CB -0.265 68.748 68.868 0.241 0.000 0.863 200 T HN 0.084 nan 8.240 nan 0.000 0.413 201 S N 1.353 117.078 115.700 0.042 0.000 2.457 201 S HA 0.349 4.815 4.470 -0.008 0.000 0.289 201 S C 1.404 176.005 174.600 0.003 0.000 1.163 201 S CA -0.361 57.855 58.200 0.027 0.000 1.078 201 S CB 0.894 64.117 63.200 0.038 0.000 0.987 201 S HN 0.569 nan 8.310 nan 0.000 0.482 202 T N 2.295 116.848 114.554 -0.001 0.000 2.833 202 T HA -0.028 4.318 4.350 -0.008 0.000 0.269 202 T C 1.108 175.805 174.700 -0.005 0.000 1.054 202 T CA 0.763 62.859 62.100 -0.007 0.000 1.135 202 T CB -0.200 68.665 68.868 -0.005 0.000 0.869 202 T HN 0.451 nan 8.240 nan 0.000 0.466 203 S N 2.220 117.920 115.700 0.000 0.000 2.610 203 S HA 0.431 4.896 4.470 -0.008 0.000 0.273 203 S C -2.555 172.044 174.600 -0.002 0.000 1.274 203 S CA -1.818 56.382 58.200 -0.001 0.000 1.023 203 S CB 0.578 63.779 63.200 0.001 0.000 0.962 203 S HN 0.065 nan 8.310 nan 0.000 0.523 204 P HA 0.227 nan 4.420 nan 0.000 0.272 204 P C -0.856 176.432 177.300 -0.020 0.000 1.230 204 P CA -0.131 62.958 63.100 -0.018 0.000 0.788 204 P CB 0.252 31.937 31.700 -0.025 0.000 0.949 205 I N 1.638 122.187 120.570 -0.034 0.000 2.307 205 I HA 0.251 4.416 4.170 -0.008 0.000 0.289 205 I C -0.298 175.777 176.117 -0.070 0.000 1.021 205 I CA -0.642 60.632 61.300 -0.044 0.000 1.224 205 I CB 0.998 38.968 38.000 -0.051 0.000 1.376 205 I HN -0.033 nan 8.210 nan 0.000 0.470 206 V N 6.852 126.733 119.914 -0.054 0.000 2.604 206 V HA 0.446 4.562 4.120 -0.008 0.000 0.305 206 V C -0.168 175.894 176.094 -0.052 0.000 1.043 206 V CA -0.692 61.572 62.300 -0.060 0.000 0.888 206 V CB 2.252 34.055 31.823 -0.033 0.000 0.995 206 V HN 0.525 nan 8.190 nan 0.000 0.429 207 K N 2.194 122.555 120.400 -0.065 0.000 2.827 207 K HA 0.473 4.789 4.320 -0.008 0.000 0.186 207 K C -0.349 176.269 176.600 0.030 0.000 1.093 207 K CA 0.111 56.371 56.287 -0.045 0.000 0.993 207 K CB 1.321 33.753 32.500 -0.113 0.000 1.199 207 K HN 0.695 nan 8.250 nan 0.000 0.598 208 S N 1.196 116.951 115.700 0.091 0.000 2.713 208 S HA 0.832 5.297 4.470 -0.008 0.000 0.277 208 S C -0.983 173.812 174.600 0.324 0.000 1.168 208 S CA -0.443 57.879 58.200 0.204 0.000 0.994 208 S CB 0.365 63.639 63.200 0.124 0.000 1.054 208 S HN 0.356 nan 8.310 nan 0.000 0.555 209 F N 0.682 120.705 119.950 0.123 0.000 2.690 209 F HA 0.519 5.042 4.527 -0.007 0.000 0.311 209 F C -1.076 174.818 175.800 0.156 0.000 1.111 209 F CA -1.134 56.938 58.000 0.120 0.000 1.003 209 F CB 0.288 39.359 39.000 0.119 0.000 1.283 209 F HN 0.447 nan 8.300 nan 0.000 0.442 210 N N 2.410 120.971 118.700 -0.232 0.000 2.413 210 N HA 0.393 5.129 4.740 -0.008 0.000 0.266 210 N C -0.342 174.924 175.510 -0.407 0.000 1.238 210 N CA -0.673 52.182 53.050 -0.325 0.000 0.972 210 N CB 1.121 39.539 38.487 -0.116 0.000 1.210 210 N HN 0.759 nan 8.380 nan 0.000 0.547 211 R N -0.041 120.306 120.500 -0.254 0.000 2.694 211 R HA 0.286 4.621 4.340 -0.008 0.000 0.334 211 R C -0.459 175.812 176.300 -0.047 0.000 1.143 211 R CA -0.192 55.831 56.100 -0.127 0.000 1.073 211 R CB -0.077 30.135 30.300 -0.146 0.000 1.366 211 R HN 0.452 nan 8.270 nan 0.000 0.577 212 N N 0.000 118.682 118.700 -0.029 0.000 1.763 212 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 212 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 212 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667