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 1wzx_1_B DATA FIRST_RESID 8 DATA SEQUENCE LLDVQIFKDS PVVGWSGSGM GELETIGDTL PVDTTVTYNG LPTLRLNVQT DATA SEQUENCE TVQSGWWISL LTLRGWNTHD LSQYVENGYL EFDIKGKEGG EDFVIGFRDK DATA SEQUENCE VYERVYGLEI DVTTVISNYV TVTTDWQHVK IPLRDLMKIN NGFDPSSVTC DATA SEQUENCE LVFSKRYADP FTVWFSDIKI TSED 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.857 176.870 -0.022 0.000 1.165 8 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 8 L CB 0.000 41.961 42.059 -0.164 0.000 0.961 9 L N 3.171 124.423 121.223 0.048 0.000 2.312 9 L HA 0.490 4.831 4.340 0.001 0.000 0.281 9 L C 0.007 177.017 176.870 0.233 0.000 1.070 9 L CA -0.144 54.777 54.840 0.136 0.000 0.805 9 L CB 0.625 42.776 42.059 0.154 0.000 1.174 9 L HN 0.506 nan 8.230 nan 0.000 0.434 10 D N 1.157 121.655 120.400 0.164 0.000 2.378 10 D HA 0.271 4.912 4.640 0.001 0.000 0.238 10 D C -0.588 175.777 176.300 0.108 0.000 1.180 10 D CA 0.250 54.345 54.000 0.159 0.000 0.895 10 D CB 0.989 41.857 40.800 0.113 0.000 1.192 10 D HN 0.183 nan 8.370 nan 0.000 0.438 11 V N 1.608 121.547 119.914 0.042 0.000 2.407 11 V HA 0.289 4.410 4.120 0.001 0.000 0.291 11 V C -0.113 175.984 176.094 0.005 0.000 1.018 11 V CA -0.973 61.304 62.300 -0.037 0.000 0.842 11 V CB 1.362 33.049 31.823 -0.226 0.000 0.996 11 V HN 0.312 nan 8.190 nan 0.000 0.426 12 Q N 2.580 122.396 119.800 0.025 0.000 2.279 12 Q HA 0.514 4.854 4.340 0.001 0.000 0.256 12 Q C 0.272 176.303 176.000 0.052 0.000 0.937 12 Q CA 0.210 56.044 55.803 0.051 0.000 0.933 12 Q CB 1.562 30.321 28.738 0.034 0.000 1.189 12 Q HN 0.780 nan 8.270 nan 0.000 0.417 13 I N 3.452 124.081 120.570 0.097 0.000 2.810 13 I HA 0.247 4.417 4.170 0.001 0.000 0.262 13 I C -0.095 176.127 176.117 0.174 0.000 1.131 13 I CA 0.174 61.525 61.300 0.084 0.000 1.453 13 I CB 0.499 38.548 38.000 0.082 0.000 1.161 13 I HN 0.649 nan 8.210 nan 0.000 0.444 14 F N -0.235 119.721 119.950 0.010 0.000 2.654 14 F HA 0.310 4.837 4.527 0.000 0.000 0.308 14 F C -0.089 175.744 175.800 0.055 0.000 1.108 14 F CA -0.677 57.335 58.000 0.020 0.000 0.957 14 F CB 1.143 40.145 39.000 0.003 0.000 1.309 14 F HN -0.325 nan 8.300 nan 0.000 0.446 15 K N 1.218 120.970 120.400 -1.079 0.000 2.638 15 K HA 0.187 4.507 4.320 0.001 0.000 0.207 15 K C -0.498 175.406 176.600 -1.160 0.000 1.429 15 K CA 0.812 56.633 56.287 -0.777 0.000 0.957 15 K CB 0.547 32.856 32.500 -0.317 0.000 1.733 15 K HN 0.803 nan 8.250 nan 0.000 0.474 16 D N 0.399 120.252 120.400 -0.911 0.000 2.825 16 D HA 0.070 4.710 4.640 0.001 0.000 0.294 16 D C -0.875 175.347 176.300 -0.131 0.000 1.651 16 D CA 0.032 53.791 54.000 -0.401 0.000 0.847 16 D CB -0.019 40.657 40.800 -0.207 0.000 1.389 16 D HN 0.187 nan 8.370 nan 0.000 0.426 17 S N -0.720 114.946 115.700 -0.056 0.000 2.614 17 S HA 0.592 5.062 4.470 0.001 0.000 0.280 17 S C -3.224 171.470 174.600 0.157 0.000 1.111 17 S CA -0.975 57.270 58.200 0.073 0.000 0.847 17 S CB 1.129 64.339 63.200 0.016 0.000 1.079 17 S HN -0.125 nan 8.310 nan 0.000 0.452 18 P HA 0.375 nan 4.420 nan 0.000 0.271 18 P C -0.256 177.111 177.300 0.112 0.000 1.218 18 P CA -0.540 62.642 63.100 0.137 0.000 0.780 18 P CB 0.285 32.029 31.700 0.074 0.000 0.901 19 V N 1.369 121.337 119.914 0.092 0.000 2.686 19 V HA 0.242 4.362 4.120 0.001 0.000 0.295 19 V C 0.601 176.709 176.094 0.023 0.000 1.057 19 V CA -1.033 61.294 62.300 0.046 0.000 1.012 19 V CB 0.781 32.599 31.823 -0.008 0.000 1.006 19 V HN 0.402 nan 8.190 nan 0.000 0.477 20 V N 1.855 121.776 119.914 0.012 0.000 2.585 20 V HA 0.762 4.883 4.120 0.001 0.000 0.296 20 V C 0.845 176.926 176.094 -0.021 0.000 1.035 20 V CA 0.966 63.288 62.300 0.037 0.000 1.084 20 V CB -0.473 31.350 31.823 0.001 0.000 0.953 20 V HN 1.518 nan 8.190 nan 0.000 0.483 21 G N 3.042 111.934 108.800 0.153 0.000 2.609 21 G HA2 0.397 4.358 3.960 0.001 0.000 0.082 21 G HA3 0.397 4.358 3.960 0.001 0.000 0.082 21 G C -1.650 173.593 174.900 0.572 0.000 1.075 21 G CA -0.041 45.171 45.100 0.187 0.000 1.172 21 G HN 1.095 nan 8.290 nan 0.000 0.532 22 W N 0.029 121.441 121.300 0.186 0.000 3.546 22 W HA 0.487 5.147 4.660 0.001 0.000 0.291 22 W C -1.331 175.283 176.519 0.157 0.000 1.199 22 W CA 0.502 57.979 57.345 0.221 0.000 1.159 22 W CB 1.284 30.956 29.460 0.354 0.000 1.333 22 W HN 1.116 nan 8.180 nan 0.000 0.570 23 S N 2.827 118.440 115.700 -0.146 0.000 2.582 23 S HA 0.775 5.246 4.470 0.001 0.000 0.296 23 S C -0.689 173.579 174.600 -0.554 0.000 1.118 23 S CA -0.395 57.755 58.200 -0.084 0.000 0.947 23 S CB 0.944 64.073 63.200 -0.118 0.000 1.131 23 S HN 1.205 nan 8.310 nan 0.000 0.453 24 G N 1.139 109.851 108.800 -0.147 0.000 2.495 24 G HA2 0.773 4.733 3.960 0.001 0.000 0.294 24 G HA3 0.773 4.733 3.960 0.001 0.000 0.294 24 G C -1.284 173.583 174.900 -0.056 0.000 1.397 24 G CA -0.209 44.775 45.100 -0.194 0.000 0.790 24 G HN 1.346 nan 8.290 nan 0.000 0.486 25 S N -1.344 114.182 115.700 -0.290 0.000 2.661 25 S HA 0.818 5.288 4.470 0.001 0.000 0.285 25 S C 1.058 175.160 174.600 -0.831 0.000 1.138 25 S CA -0.014 57.716 58.200 -0.783 0.000 0.855 25 S CB 1.326 64.284 63.200 -0.403 0.000 1.136 25 S HN 1.667 nan 8.310 nan 0.000 0.484 26 G N 0.749 108.837 108.800 -1.187 0.000 2.645 26 G HA2 -0.031 3.930 3.960 0.001 0.000 0.179 26 G HA3 -0.031 3.930 3.960 0.001 0.000 0.179 26 G C 0.572 175.453 174.900 -0.031 0.000 1.515 26 G CA 0.216 45.169 45.100 -0.244 0.000 0.852 26 G HN 0.650 nan 8.290 nan 0.000 0.481 27 M N 1.780 121.359 119.600 -0.035 0.000 3.543 27 M HA 0.236 4.716 4.480 0.001 0.000 0.181 27 M C 1.497 177.751 176.300 -0.077 0.000 1.448 27 M CA 0.915 56.200 55.300 -0.025 0.000 1.587 27 M CB -0.506 32.091 32.600 -0.005 0.000 1.380 27 M HN 0.684 nan 8.290 nan 0.000 0.447 28 G N 0.229 108.964 108.800 -0.110 0.000 2.225 28 G HA2 -0.299 3.661 3.960 0.001 0.000 0.267 28 G HA3 -0.299 3.661 3.960 0.001 0.000 0.267 28 G C 0.594 175.398 174.900 -0.160 0.000 1.024 28 G CA 0.761 45.788 45.100 -0.122 0.000 0.784 28 G HN 0.745 nan 8.290 nan 0.000 0.507 29 E N -1.383 118.700 120.200 -0.194 0.000 2.216 29 E HA 0.153 4.503 4.350 0.001 0.000 0.192 29 E C 1.312 177.739 176.600 -0.288 0.000 0.988 29 E CA 0.076 56.350 56.400 -0.209 0.000 0.834 29 E CB 0.433 30.017 29.700 -0.193 0.000 0.772 29 E HN 0.494 nan 8.360 nan 0.000 0.479 30 L N 2.444 123.479 121.223 -0.313 0.000 2.331 30 L HA 0.094 4.434 4.340 0.001 0.000 0.278 30 L C 0.031 176.705 176.870 -0.327 0.000 1.106 30 L CA -0.111 54.494 54.840 -0.392 0.000 0.824 30 L CB 1.086 42.951 42.059 -0.323 0.000 1.142 30 L HN -0.047 nan 8.230 nan 0.000 0.443 31 E N 3.295 123.278 120.200 -0.362 0.000 2.220 31 E HA 0.161 4.511 4.350 0.001 0.000 0.272 31 E C -0.750 175.695 176.600 -0.258 0.000 1.099 31 E CA -0.110 56.118 56.400 -0.287 0.000 0.907 31 E CB 0.338 29.858 29.700 -0.300 0.000 1.022 31 E HN 0.760 nan 8.360 nan 0.000 0.428 32 T N 1.494 115.918 114.554 -0.216 0.000 2.938 32 T HA 0.577 4.927 4.350 0.001 0.000 0.285 32 T C -0.077 174.533 174.700 -0.151 0.000 1.028 32 T CA -0.968 61.013 62.100 -0.199 0.000 1.005 32 T CB 1.231 69.962 68.868 -0.229 0.000 1.157 32 T HN 0.202 nan 8.240 nan 0.000 0.550 33 I N 0.932 121.423 120.570 -0.131 0.000 2.436 33 I HA 0.478 4.649 4.170 0.001 0.000 0.289 33 I C 1.313 177.370 176.117 -0.099 0.000 1.010 33 I CA -0.464 60.779 61.300 -0.094 0.000 1.098 33 I CB 0.437 38.400 38.000 -0.062 0.000 1.266 33 I HN 1.175 nan 8.210 nan 0.000 0.434 34 G N 5.591 114.340 108.800 -0.084 0.000 2.441 34 G HA2 -0.281 3.680 3.960 0.001 0.000 0.298 34 G HA3 -0.281 3.680 3.960 0.001 0.000 0.298 34 G C 0.383 175.210 174.900 -0.122 0.000 0.949 34 G CA 0.795 45.853 45.100 -0.070 0.000 1.072 34 G HN 0.810 nan 8.290 nan 0.000 0.512 35 D N -2.498 117.765 120.400 -0.227 0.000 3.046 35 D HA -0.161 4.479 4.640 0.001 0.000 0.210 35 D C 0.703 176.804 176.300 -0.332 0.000 1.124 35 D CA 2.134 55.871 54.000 -0.438 0.000 0.986 35 D CB -1.588 38.947 40.800 -0.443 0.000 1.118 35 D HN 0.836 nan 8.370 nan 0.000 0.416 36 T N -0.986 113.464 114.554 -0.174 0.000 2.938 36 T HA 0.576 4.926 4.350 0.001 0.000 0.285 36 T C -0.254 174.364 174.700 -0.137 0.000 1.028 36 T CA -0.816 61.212 62.100 -0.121 0.000 1.005 36 T CB 1.075 69.915 68.868 -0.048 0.000 1.157 36 T HN -0.064 nan 8.240 nan 0.000 0.550 37 L N 3.511 124.661 121.223 -0.122 0.000 2.456 37 L HA 0.335 4.676 4.340 0.001 0.000 0.272 37 L C -1.976 174.826 176.870 -0.114 0.000 1.189 37 L CA -1.420 53.334 54.840 -0.144 0.000 0.846 37 L CB -0.107 41.856 42.059 -0.160 0.000 1.111 37 L HN 0.502 nan 8.230 nan 0.000 0.475 38 P HA 0.214 nan 4.420 nan 0.000 0.280 38 P C -1.032 176.243 177.300 -0.042 0.000 1.244 38 P CA -0.405 62.648 63.100 -0.079 0.000 0.784 38 P CB 1.191 32.827 31.700 -0.108 0.000 0.913 39 V N 1.405 121.336 119.914 0.029 0.000 2.483 39 V HA 0.516 4.637 4.120 0.001 0.000 0.295 39 V C -0.563 175.607 176.094 0.125 0.000 1.035 39 V CA -0.611 61.752 62.300 0.105 0.000 0.896 39 V CB 1.513 33.450 31.823 0.190 0.000 0.986 39 V HN 0.295 nan 8.190 nan 0.000 0.447 40 D N 3.380 123.895 120.400 0.192 0.000 2.177 40 D HA 0.426 5.066 4.640 0.001 0.000 0.247 40 D C 0.643 177.082 176.300 0.233 0.000 1.063 40 D CA 0.538 54.676 54.000 0.231 0.000 0.867 40 D CB 2.392 43.419 40.800 0.378 0.000 1.168 40 D HN 0.900 nan 8.370 nan 0.000 0.445 41 T N -0.466 114.192 114.554 0.173 0.000 3.138 41 T HA -0.077 4.273 4.350 0.001 0.000 0.245 41 T C 1.676 176.449 174.700 0.122 0.000 0.982 41 T CA 1.156 63.338 62.100 0.137 0.000 1.134 41 T CB -0.495 68.431 68.868 0.097 0.000 1.032 41 T HN 0.387 nan 8.240 nan 0.000 0.442 42 T N 1.024 115.645 114.554 0.111 0.000 3.118 42 T HA 0.081 4.431 4.350 0.001 0.000 0.269 42 T C 0.359 175.115 174.700 0.092 0.000 1.166 42 T CA 0.601 62.754 62.100 0.088 0.000 1.073 42 T CB -0.669 68.244 68.868 0.075 0.000 0.884 42 T HN 0.209 nan 8.240 nan 0.000 0.550 43 V N 1.928 121.922 119.914 0.132 0.000 2.464 43 V HA 0.289 4.410 4.120 0.001 0.000 0.255 43 V C 0.640 176.843 176.094 0.182 0.000 0.946 43 V CA -0.810 61.558 62.300 0.113 0.000 0.988 43 V CB 0.115 31.997 31.823 0.098 0.000 1.210 43 V HN 0.545 nan 8.190 nan 0.000 0.523 44 T N 1.229 115.878 114.554 0.160 0.000 2.709 44 T HA 0.093 4.443 4.350 0.001 0.000 0.345 44 T C -0.786 174.078 174.700 0.274 0.000 1.086 44 T CA 0.930 63.131 62.100 0.169 0.000 1.084 44 T CB 0.363 69.283 68.868 0.086 0.000 1.000 44 T HN 0.668 nan 8.240 nan 0.000 0.549 45 Y N 3.016 123.323 120.300 0.010 0.000 2.262 45 Y HA 0.319 4.869 4.550 0.001 0.000 0.317 45 Y C -0.216 175.585 175.900 -0.165 0.000 1.230 45 Y CA -0.363 57.650 58.100 -0.145 0.000 1.166 45 Y CB 0.190 38.357 38.460 -0.489 0.000 1.254 45 Y HN 1.067 nan 8.280 nan 0.000 0.405 46 N N 4.193 122.383 118.700 -0.850 0.000 2.791 46 N HA -0.053 4.687 4.740 0.001 0.000 0.250 46 N C 0.753 176.071 175.510 -0.319 0.000 1.082 46 N CA 2.160 54.785 53.050 -0.707 0.000 0.680 46 N CB -1.014 36.853 38.487 -1.033 0.000 0.918 46 N HN 1.933 nan 8.380 nan 0.000 0.555 47 G N -0.496 108.184 108.800 -0.199 0.000 5.266 47 G HA2 -0.354 3.607 3.960 0.001 0.000 0.262 47 G HA3 -0.354 3.607 3.960 0.001 0.000 0.262 47 G C 0.219 175.076 174.900 -0.071 0.000 1.359 47 G CA 0.594 45.630 45.100 -0.107 0.000 0.955 47 G HN 0.827 nan 8.290 nan 0.000 0.754 48 L N 2.880 124.056 121.223 -0.078 0.000 2.426 48 L HA 0.474 4.815 4.340 0.001 0.000 0.271 48 L C -1.763 175.146 176.870 0.064 0.000 1.169 48 L CA -1.776 53.051 54.840 -0.021 0.000 0.836 48 L CB 0.416 42.444 42.059 -0.052 0.000 1.112 48 L HN 0.147 nan 8.230 nan 0.000 0.465 49 P HA 0.140 nan 4.420 nan 0.000 0.272 49 P C -0.510 176.999 177.300 0.347 0.000 1.254 49 P CA -0.304 62.919 63.100 0.205 0.000 0.795 49 P CB 0.715 32.519 31.700 0.172 0.000 1.022 50 T N -1.835 112.991 114.554 0.453 0.000 2.901 50 T HA 0.569 4.919 4.350 0.001 0.000 0.293 50 T C -0.961 174.035 174.700 0.493 0.000 1.084 50 T CA -0.866 61.602 62.100 0.613 0.000 1.008 50 T CB 0.683 69.955 68.868 0.673 0.000 1.170 50 T HN 0.162 nan 8.240 nan 0.000 0.509 51 L N 1.755 123.133 121.223 0.259 0.000 2.292 51 L HA 0.580 4.921 4.340 0.001 0.000 0.284 51 L C 0.376 177.240 176.870 -0.011 0.000 1.065 51 L CA -0.645 54.135 54.840 -0.099 0.000 0.806 51 L CB 0.860 42.448 42.059 -0.784 0.000 1.175 51 L HN 0.895 nan 8.230 nan 0.000 0.431 52 R N 5.517 125.916 120.500 -0.170 0.000 2.215 52 R HA 0.399 4.739 4.340 0.001 0.000 0.336 52 R C -1.345 174.667 176.300 -0.479 0.000 0.996 52 R CA -0.766 55.041 56.100 -0.488 0.000 0.847 52 R CB 0.724 30.726 30.300 -0.497 0.000 1.127 52 R HN 0.588 nan 8.270 nan 0.000 0.465 53 L N 5.898 126.806 121.223 -0.525 0.000 2.315 53 L HA 0.344 4.684 4.340 0.001 0.000 0.278 53 L C -1.006 175.391 176.870 -0.789 0.000 1.088 53 L CA -0.055 54.461 54.840 -0.540 0.000 0.899 53 L CB -0.025 41.803 42.059 -0.386 0.000 1.277 53 L HN 0.797 nan 8.230 nan 0.000 0.431 54 N N 2.785 121.021 118.700 -0.773 0.000 2.258 54 N HA 0.409 5.149 4.740 0.001 0.000 0.299 54 N C -1.452 173.526 175.510 -0.887 0.000 1.047 54 N CA -0.495 52.038 53.050 -0.861 0.000 0.814 54 N CB 2.742 40.843 38.487 -0.644 0.000 1.413 54 N HN 0.272 nan 8.380 nan 0.000 0.478 55 V N 4.085 123.364 119.914 -1.059 0.000 2.266 55 V HA 0.182 4.302 4.120 0.001 0.000 0.266 55 V C 0.981 176.772 176.094 -0.505 0.000 1.036 55 V CA -0.174 61.632 62.300 -0.824 0.000 0.828 55 V CB 0.575 31.782 31.823 -1.027 0.000 1.081 55 V HN 0.897 nan 8.190 nan 0.000 0.449 56 Q N 3.072 122.644 119.800 -0.381 0.000 2.001 56 Q HA -0.208 4.133 4.340 0.001 0.000 0.222 56 Q C 0.982 176.877 176.000 -0.174 0.000 1.063 56 Q CA 3.387 59.044 55.803 -0.244 0.000 0.911 56 Q CB -0.312 28.304 28.738 -0.203 0.000 1.041 56 Q HN 0.942 nan 8.270 nan 0.000 0.433 57 T N -2.402 112.063 114.554 -0.149 0.000 2.768 57 T HA 0.321 4.671 4.350 0.001 0.000 0.268 57 T C -0.291 174.365 174.700 -0.073 0.000 0.969 57 T CA -0.563 61.481 62.100 -0.094 0.000 1.008 57 T CB 1.240 70.071 68.868 -0.061 0.000 1.371 57 T HN 0.132 nan 8.240 nan 0.000 0.587 58 T N 2.088 116.623 114.554 -0.031 0.000 2.727 58 T HA 0.278 4.628 4.350 0.001 0.000 0.295 58 T C 0.139 174.846 174.700 0.012 0.000 0.915 58 T CA -0.580 61.524 62.100 0.006 0.000 1.066 58 T CB -0.470 68.408 68.868 0.018 0.000 0.891 58 T HN 0.634 nan 8.240 nan 0.000 0.516 59 V N 5.615 125.548 119.914 0.033 0.000 2.390 59 V HA 0.291 4.412 4.120 0.001 0.000 0.260 59 V C 0.905 177.041 176.094 0.070 0.000 1.043 59 V CA 0.108 62.434 62.300 0.043 0.000 1.047 59 V CB 0.679 32.546 31.823 0.073 0.000 1.066 59 V HN 1.000 nan 8.190 nan 0.000 0.481 60 Q N 4.182 124.017 119.800 0.057 0.000 2.408 60 Q HA 0.061 4.402 4.340 0.001 0.000 0.205 60 Q C 2.118 178.175 176.000 0.095 0.000 0.919 60 Q CA 1.135 56.983 55.803 0.074 0.000 0.932 60 Q CB 0.129 28.904 28.738 0.062 0.000 1.058 60 Q HN 1.179 nan 8.270 nan 0.000 0.517 61 S N -0.089 115.671 115.700 0.100 0.000 2.429 61 S HA -0.284 4.186 4.470 0.001 0.000 0.263 61 S C 1.610 176.338 174.600 0.213 0.000 1.084 61 S CA 2.178 60.477 58.200 0.166 0.000 1.284 61 S CB -1.143 62.105 63.200 0.080 0.000 1.192 61 S HN 0.944 nan 8.310 nan 0.000 0.436 62 G N 0.195 109.103 108.800 0.180 0.000 2.130 62 G HA2 -0.165 3.796 3.960 0.001 0.000 0.216 62 G HA3 -0.165 3.796 3.960 0.001 0.000 0.216 62 G C -0.190 174.882 174.900 0.286 0.000 0.999 62 G CA 0.405 45.623 45.100 0.196 0.000 0.686 62 G HN 1.615 nan 8.290 nan 0.000 0.515 63 W N -0.258 121.102 121.300 0.100 0.000 3.573 63 W HA 0.665 5.325 4.660 0.001 0.000 0.306 63 W C -1.088 175.549 176.519 0.197 0.000 1.227 63 W CA -1.506 55.877 57.345 0.063 0.000 1.212 63 W CB 0.322 29.796 29.460 0.024 0.000 1.331 63 W HN 0.596 nan 8.180 nan 0.000 0.524 64 W N 4.798 126.029 121.300 -0.116 0.000 3.074 64 W HA 0.758 5.418 4.660 0.001 0.000 0.332 64 W C -2.448 174.181 176.519 0.183 0.000 1.253 64 W CA -1.438 55.763 57.345 -0.241 0.000 1.180 64 W CB 0.687 29.997 29.460 -0.249 0.000 1.445 64 W HN 0.508 nan 8.180 nan 0.000 0.573 65 I N 1.270 122.093 120.570 0.421 0.000 2.841 65 I HA 0.684 4.855 4.170 0.001 0.000 0.298 65 I C -1.723 174.691 176.117 0.495 0.000 1.304 65 I CA -0.536 60.955 61.300 0.318 0.000 1.019 65 I CB 2.231 40.459 38.000 0.381 0.000 1.282 65 I HN 0.451 nan 8.210 nan 0.000 0.432 66 S N 6.077 122.035 115.700 0.430 0.000 2.521 66 S HA 0.835 5.305 4.470 0.001 0.000 0.295 66 S C -1.402 173.267 174.600 0.116 0.000 1.098 66 S CA -0.593 57.793 58.200 0.310 0.000 0.999 66 S CB 0.848 64.242 63.200 0.323 0.000 1.034 66 S HN 0.573 nan 8.310 nan 0.000 0.483 67 L N 5.180 126.481 121.223 0.131 0.000 2.298 67 L HA 0.589 4.929 4.340 0.001 0.000 0.284 67 L C -0.914 175.890 176.870 -0.110 0.000 1.013 67 L CA -0.544 54.292 54.840 -0.007 0.000 0.824 67 L CB 1.233 43.364 42.059 0.120 0.000 1.221 67 L HN 0.442 nan 8.230 nan 0.000 0.418 68 L N 2.590 123.659 121.223 -0.257 0.000 2.287 68 L HA 0.542 4.883 4.340 0.001 0.000 0.287 68 L C 0.719 177.428 176.870 -0.269 0.000 1.022 68 L CA -0.638 54.053 54.840 -0.250 0.000 0.814 68 L CB 1.461 43.346 42.059 -0.289 0.000 1.217 68 L HN 0.633 nan 8.230 nan 0.000 0.420 69 T N -0.248 114.095 114.554 -0.351 0.000 2.788 69 T HA 0.412 4.763 4.350 0.001 0.000 0.287 69 T C 0.786 175.345 174.700 -0.236 0.000 1.007 69 T CA -0.381 61.454 62.100 -0.442 0.000 1.005 69 T CB 1.397 69.812 68.868 -0.756 0.000 1.012 69 T HN 0.544 nan 8.240 nan 0.000 0.530 70 L N -0.600 120.513 121.223 -0.184 0.000 2.609 70 L HA 0.459 4.799 4.340 0.001 0.000 0.230 70 L C 1.655 178.510 176.870 -0.026 0.000 1.064 70 L CA -0.006 54.783 54.840 -0.084 0.000 0.873 70 L CB 0.318 42.336 42.059 -0.068 0.000 1.139 70 L HN 0.594 nan 8.230 nan 0.000 0.490 71 R N 0.016 120.487 120.500 -0.049 0.000 2.570 71 R HA 0.275 4.616 4.340 0.001 0.000 0.246 71 R C 0.108 176.400 176.300 -0.014 0.000 1.417 71 R CA 0.115 56.215 56.100 -0.000 0.000 1.525 71 R CB 0.415 30.733 30.300 0.031 0.000 1.403 71 R HN 0.087 nan 8.270 nan 0.000 0.754 72 G N 1.321 110.080 108.800 -0.068 0.000 2.424 72 G HA2 -0.288 3.673 3.960 0.001 0.000 0.294 72 G HA3 -0.288 3.673 3.960 0.001 0.000 0.294 72 G C 0.116 175.080 174.900 0.106 0.000 0.939 72 G CA 1.022 46.103 45.100 -0.031 0.000 1.143 72 G HN 0.836 nan 8.290 nan 0.000 0.507 73 W N -2.623 118.705 121.300 0.047 0.000 2.560 73 W HA -0.214 4.447 4.660 0.000 0.000 0.279 73 W C 0.890 177.432 176.519 0.039 0.000 1.090 73 W CA 0.385 57.757 57.345 0.045 0.000 0.535 73 W CB -1.924 27.562 29.460 0.043 0.000 2.121 73 W HN 0.643 nan 8.180 nan 0.000 1.314 74 N N 0.060 118.866 118.700 0.177 0.000 2.495 74 N HA 0.417 5.158 4.740 0.001 0.000 0.280 74 N C 0.441 176.003 175.510 0.087 0.000 1.168 74 N CA 0.032 53.154 53.050 0.119 0.000 0.978 74 N CB 0.631 39.153 38.487 0.058 0.000 1.191 74 N HN -0.114 nan 8.380 nan 0.000 0.497 75 T N 0.322 114.918 114.554 0.070 0.000 2.908 75 T HA -0.067 4.283 4.350 0.001 0.000 0.301 75 T C -0.201 174.506 174.700 0.012 0.000 1.019 75 T CA 0.253 62.377 62.100 0.039 0.000 1.152 75 T CB 0.207 69.084 68.868 0.016 0.000 0.966 75 T HN 0.369 nan 8.240 nan 0.000 0.540 76 H N 1.178 120.215 119.070 -0.055 0.000 2.621 76 H HA 0.388 4.944 4.556 0.001 0.000 0.360 76 H C -1.003 174.273 175.328 -0.086 0.000 1.163 76 H CA -0.929 55.072 56.048 -0.078 0.000 1.194 76 H CB 1.979 31.669 29.762 -0.119 0.000 1.649 76 H HN 0.783 nan 8.280 nan 0.000 0.532 77 D N 3.062 123.555 120.400 0.155 0.000 2.274 77 D HA 0.197 4.837 4.640 0.001 0.000 0.239 77 D C 0.354 176.754 176.300 0.167 0.000 1.104 77 D CA -0.230 53.837 54.000 0.110 0.000 0.840 77 D CB 0.743 41.574 40.800 0.051 0.000 1.100 77 D HN 0.442 nan 8.370 nan 0.000 0.477 78 L N 2.644 123.887 121.223 0.034 0.000 2.672 78 L HA 0.032 4.373 4.340 0.001 0.000 0.236 78 L C 2.255 179.185 176.870 0.100 0.000 1.092 78 L CA 0.172 54.986 54.840 -0.042 0.000 0.887 78 L CB -0.121 41.816 42.059 -0.203 0.000 1.168 78 L HN 0.569 nan 8.230 nan 0.000 0.502 79 S N 0.721 116.467 115.700 0.077 0.000 2.502 79 S HA -0.448 4.022 4.470 0.001 0.000 0.288 79 S C 1.733 176.399 174.600 0.111 0.000 1.186 79 S CA 2.307 60.556 58.200 0.082 0.000 1.182 79 S CB -0.992 62.239 63.200 0.051 0.000 1.135 79 S HN 0.584 nan 8.310 nan 0.000 0.442 80 Q N 0.113 120.001 119.800 0.147 0.000 2.135 80 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 80 Q C 2.065 178.121 176.000 0.094 0.000 0.981 80 Q CA 1.818 57.678 55.803 0.095 0.000 0.856 80 Q CB -0.564 28.205 28.738 0.052 0.000 0.902 80 Q HN 0.764 nan 8.270 nan 0.000 0.425 81 Y N 0.825 121.105 120.300 -0.033 0.000 2.337 81 Y HA -0.114 4.437 4.550 0.001 0.000 0.293 81 Y C 2.521 178.376 175.900 -0.075 0.000 1.123 81 Y CA -0.004 58.060 58.100 -0.060 0.000 1.201 81 Y CB -0.642 37.771 38.460 -0.078 0.000 1.011 81 Y HN -0.151 nan 8.280 nan 0.000 0.545 82 V N 0.499 120.480 119.914 0.112 0.000 2.241 82 V HA -0.428 3.692 4.120 0.001 0.000 0.256 82 V C 2.273 178.365 176.094 -0.002 0.000 1.060 82 V CA 2.509 64.841 62.300 0.052 0.000 1.065 82 V CB -0.704 31.159 31.823 0.067 0.000 0.685 82 V HN 0.319 nan 8.190 nan 0.000 0.467 83 E N -0.075 120.123 120.200 -0.003 0.000 2.474 83 E HA -0.228 4.122 4.350 0.001 0.000 0.207 83 E C 1.090 177.649 176.600 -0.067 0.000 1.087 83 E CA 1.748 58.134 56.400 -0.024 0.000 0.894 83 E CB -0.556 29.134 29.700 -0.017 0.000 0.827 83 E HN 0.821 nan 8.360 nan 0.000 0.575 84 N N -3.067 115.552 118.700 -0.135 0.000 2.180 84 N HA 0.023 4.763 4.740 0.001 0.000 0.221 84 N C -0.254 174.976 175.510 -0.467 0.000 1.456 84 N CA 0.180 53.088 53.050 -0.236 0.000 1.302 84 N CB -0.014 38.380 38.487 -0.155 0.000 1.068 84 N HN 0.128 nan 8.380 nan 0.000 0.681 85 G N -0.202 108.369 108.800 -0.383 0.000 2.502 85 G HA2 0.570 4.531 3.960 0.001 0.000 0.305 85 G HA3 0.570 4.531 3.960 0.001 0.000 0.305 85 G C -1.242 173.324 174.900 -0.557 0.000 1.190 85 G CA 0.017 44.898 45.100 -0.364 0.000 0.933 85 G HN 0.166 nan 8.290 nan 0.000 0.503 86 Y N -0.057 120.312 120.300 0.114 0.000 2.307 86 Y HA 0.262 4.812 4.550 0.001 0.000 0.323 86 Y C -0.143 175.845 175.900 0.147 0.000 1.100 86 Y CA -1.196 56.966 58.100 0.103 0.000 1.140 86 Y CB 1.831 40.342 38.460 0.085 0.000 1.159 86 Y HN 0.532 nan 8.280 nan 0.000 0.436 87 L N 4.743 126.162 121.223 0.326 0.000 2.499 87 L HA 0.350 4.690 4.340 0.001 0.000 0.273 87 L C -0.133 176.958 176.870 0.369 0.000 1.195 87 L CA 0.009 55.079 54.840 0.384 0.000 0.882 87 L CB 0.094 42.461 42.059 0.513 0.000 1.133 87 L HN 0.773 nan 8.230 nan 0.000 0.483 88 E N 4.455 124.884 120.200 0.381 0.000 2.408 88 E HA 0.822 5.172 4.350 0.001 0.000 0.275 88 E C -1.125 175.667 176.600 0.320 0.000 0.935 88 E CA -0.809 55.722 56.400 0.219 0.000 0.775 88 E CB 1.819 31.641 29.700 0.204 0.000 1.277 88 E HN 0.620 nan 8.360 nan 0.000 0.455 89 F N -1.324 118.570 119.950 -0.093 0.000 3.132 89 F HA 0.564 5.092 4.527 0.001 0.000 0.331 89 F C -2.181 173.509 175.800 -0.184 0.000 1.108 89 F CA -1.051 56.919 58.000 -0.050 0.000 0.858 89 F CB 0.720 39.864 39.000 0.241 0.000 1.420 89 F HN 0.436 nan 8.300 nan 0.000 0.454 90 D N 0.678 121.286 120.400 0.347 0.000 2.581 90 D HA 0.801 5.441 4.640 0.001 0.000 0.232 90 D C -1.565 175.048 176.300 0.522 0.000 1.143 90 D CA -0.382 53.743 54.000 0.208 0.000 0.881 90 D CB 2.984 43.781 40.800 -0.005 0.000 1.500 90 D HN 0.931 nan 8.370 nan 0.000 0.458 91 I N 0.594 121.553 120.570 0.649 0.000 2.735 91 I HA 0.292 4.462 4.170 0.001 0.000 0.287 91 I C -1.978 174.099 176.117 -0.067 0.000 1.452 91 I CA -0.397 61.163 61.300 0.433 0.000 1.061 91 I CB 1.102 39.219 38.000 0.194 0.000 1.383 91 I HN 0.199 nan 8.210 nan 0.000 0.425 92 K N 4.646 124.675 120.400 -0.617 0.000 2.306 92 K HA 0.926 5.247 4.320 0.001 0.000 0.236 92 K C -0.758 175.658 176.600 -0.308 0.000 1.013 92 K CA -0.693 55.018 56.287 -0.961 0.000 0.857 92 K CB 2.298 33.500 32.500 -2.164 0.000 1.214 92 K HN 0.772 nan 8.250 nan 0.000 0.449 93 G N 0.778 109.460 108.800 -0.196 0.000 2.692 93 G HA2 0.185 4.145 3.960 0.001 0.000 0.291 93 G HA3 0.185 4.145 3.960 0.001 0.000 0.291 93 G C -0.498 174.461 174.900 0.098 0.000 1.423 93 G CA -0.491 44.664 45.100 0.092 0.000 0.843 93 G HN 0.636 nan 8.290 nan 0.000 0.486 94 K N -0.591 119.956 120.400 0.245 0.000 2.062 94 K HA -0.026 4.294 4.320 0.001 0.000 0.205 94 K C 1.290 177.915 176.600 0.042 0.000 1.051 94 K CA 1.904 58.304 56.287 0.188 0.000 0.941 94 K CB 0.185 32.810 32.500 0.208 0.000 0.719 94 K HN 0.588 nan 8.250 nan 0.000 0.440 95 E N -0.935 119.286 120.200 0.035 0.000 2.744 95 E HA 0.077 4.427 4.350 0.001 0.000 0.210 95 E C -0.181 176.411 176.600 -0.013 0.000 0.950 95 E CA 0.395 56.797 56.400 0.004 0.000 1.282 95 E CB 0.371 30.082 29.700 0.019 0.000 1.123 95 E HN 0.266 nan 8.360 nan 0.000 0.544 96 G N 0.401 109.189 108.800 -0.020 0.000 2.722 96 G HA2 0.174 4.134 3.960 0.001 0.000 0.686 96 G HA3 0.174 4.134 3.960 0.001 0.000 0.686 96 G C 0.738 175.615 174.900 -0.038 0.000 1.282 96 G CA 0.231 45.309 45.100 -0.037 0.000 0.817 96 G HN 1.263 nan 8.290 nan 0.000 0.605 97 G N 0.259 109.029 108.800 -0.049 0.000 2.338 97 G HA2 0.056 4.016 3.960 0.001 0.000 0.296 97 G HA3 0.056 4.016 3.960 0.001 0.000 0.296 97 G C 0.197 175.055 174.900 -0.070 0.000 1.040 97 G CA 1.496 46.562 45.100 -0.057 0.000 1.004 97 G HN 1.225 nan 8.290 nan 0.000 0.509 98 E N -0.282 119.867 120.200 -0.086 0.000 2.250 98 E HA 0.718 5.068 4.350 0.001 0.000 0.265 98 E C 0.019 176.524 176.600 -0.159 0.000 1.033 98 E CA -0.564 55.733 56.400 -0.170 0.000 0.888 98 E CB 1.340 30.866 29.700 -0.290 0.000 1.151 98 E HN 0.246 nan 8.360 nan 0.000 0.412 99 D N -0.302 119.990 120.400 -0.180 0.000 2.655 99 D HA 0.523 5.163 4.640 0.001 0.000 0.229 99 D C -1.652 174.716 176.300 0.113 0.000 1.229 99 D CA -0.519 53.441 54.000 -0.067 0.000 0.807 99 D CB 0.796 41.604 40.800 0.013 0.000 1.514 99 D HN 0.314 nan 8.370 nan 0.000 0.444 100 F N -0.726 119.210 119.950 -0.024 0.000 3.052 100 F HA 0.684 5.212 4.527 0.001 0.000 0.323 100 F C -1.398 174.467 175.800 0.108 0.000 1.178 100 F CA -1.137 56.929 58.000 0.109 0.000 0.892 100 F CB 0.395 39.579 39.000 0.306 0.000 1.416 100 F HN 0.089 nan 8.300 nan 0.000 0.488 101 V N 1.984 122.082 119.914 0.306 0.000 2.743 101 V HA 0.648 4.768 4.120 0.001 0.000 0.301 101 V C -0.341 175.935 176.094 0.303 0.000 1.057 101 V CA -0.754 61.632 62.300 0.142 0.000 1.006 101 V CB 1.577 33.425 31.823 0.042 0.000 1.024 101 V HN 0.829 nan 8.190 nan 0.000 0.473 102 I N 1.028 121.688 120.570 0.150 0.000 2.722 102 I HA 0.788 4.959 4.170 0.001 0.000 0.292 102 I C -0.023 176.019 176.117 -0.125 0.000 1.267 102 I CA 0.227 61.637 61.300 0.183 0.000 1.036 102 I CB 1.924 40.107 38.000 0.306 0.000 1.281 102 I HN 0.915 nan 8.210 nan 0.000 0.423 103 G N 5.124 113.692 108.800 -0.387 0.000 2.441 103 G HA2 0.383 4.343 3.960 0.001 0.000 0.225 103 G HA3 0.383 4.343 3.960 0.001 0.000 0.225 103 G C -2.138 172.144 174.900 -1.030 0.000 1.200 103 G CA -0.469 44.184 45.100 -0.744 0.000 0.947 103 G HN 0.360 nan 8.290 nan 0.000 0.484 104 F N 0.200 120.077 119.950 -0.122 0.000 2.588 104 F HA 0.837 5.364 4.527 0.001 0.000 0.310 104 F C 0.339 176.149 175.800 0.016 0.000 1.082 104 F CA -0.789 57.170 58.000 -0.069 0.000 0.929 104 F CB 2.556 41.513 39.000 -0.072 0.000 1.254 104 F HN 0.509 nan 8.300 nan 0.000 0.455 105 R N 1.129 121.850 120.500 0.369 0.000 2.803 105 R HA 0.545 4.885 4.340 0.001 0.000 0.276 105 R C -1.202 175.341 176.300 0.406 0.000 0.978 105 R CA -0.566 55.734 56.100 0.333 0.000 0.939 105 R CB 1.759 32.166 30.300 0.178 0.000 1.179 105 R HN 0.833 nan 8.270 nan 0.000 0.472 106 D N 1.310 121.885 120.400 0.292 0.000 2.855 106 D HA 0.396 5.036 4.640 0.001 0.000 0.231 106 D C -1.067 175.230 176.300 -0.004 0.000 1.225 106 D CA -0.493 53.528 54.000 0.036 0.000 1.074 106 D CB 0.879 41.494 40.800 -0.308 0.000 1.235 106 D HN 0.314 nan 8.370 nan 0.000 0.635 107 K N -0.636 119.718 120.400 -0.077 0.000 2.578 107 K HA 0.487 4.808 4.320 0.001 0.000 0.263 107 K C -2.200 174.358 176.600 -0.070 0.000 0.973 107 K CA -0.541 55.694 56.287 -0.087 0.000 0.909 107 K CB 1.866 34.386 32.500 0.034 0.000 1.326 107 K HN 0.338 nan 8.250 nan 0.000 0.440 108 V N 3.939 123.764 119.914 -0.148 0.000 2.711 108 V HA 0.272 4.392 4.120 0.001 0.000 0.304 108 V C -0.306 175.738 176.094 -0.084 0.000 1.097 108 V CA -0.798 61.489 62.300 -0.021 0.000 0.906 108 V CB 1.470 33.246 31.823 -0.079 0.000 1.015 108 V HN 0.817 nan 8.190 nan 0.000 0.427 109 Y N 1.077 121.341 120.300 -0.060 0.000 2.347 109 Y HA -0.004 4.547 4.550 0.001 0.000 0.294 109 Y C 2.124 177.995 175.900 -0.048 0.000 1.117 109 Y CA 0.984 59.052 58.100 -0.053 0.000 1.184 109 Y CB 0.311 38.746 38.460 -0.042 0.000 1.047 109 Y HN 0.642 nan 8.280 nan 0.000 0.546 110 E N 0.642 120.920 120.200 0.130 0.000 2.204 110 E HA -0.136 4.214 4.350 0.001 0.000 0.195 110 E C 0.771 177.385 176.600 0.024 0.000 0.990 110 E CA 0.510 56.949 56.400 0.066 0.000 0.821 110 E CB -0.142 29.589 29.700 0.052 0.000 0.750 110 E HN 0.143 nan 8.360 nan 0.000 0.477 111 R N 0.757 121.243 120.500 -0.023 0.000 2.442 111 R HA 0.076 4.417 4.340 0.001 0.000 0.291 111 R C 0.919 177.139 176.300 -0.133 0.000 1.069 111 R CA 0.018 56.065 56.100 -0.089 0.000 1.022 111 R CB 0.672 30.867 30.300 -0.175 0.000 0.976 111 R HN 0.096 nan 8.270 nan 0.000 0.443 112 V N 2.838 122.711 119.914 -0.069 0.000 2.922 112 V HA 0.022 4.143 4.120 0.001 0.000 0.242 112 V C 1.056 177.135 176.094 -0.026 0.000 1.094 112 V CA 0.293 62.586 62.300 -0.012 0.000 1.106 112 V CB -0.650 31.221 31.823 0.081 0.000 0.799 112 V HN 0.872 nan 8.190 nan 0.000 0.474 113 Y N 1.299 121.587 120.300 -0.020 0.000 2.596 113 Y HA 0.770 5.321 4.550 0.001 0.000 0.316 113 Y C 0.562 176.447 175.900 -0.024 0.000 1.156 113 Y CA -0.364 57.725 58.100 -0.019 0.000 1.300 113 Y CB -0.528 37.926 38.460 -0.010 0.000 1.130 113 Y HN 0.338 nan 8.280 nan 0.000 0.518 114 G N -0.082 108.473 108.800 -0.409 0.000 2.433 114 G HA2 0.261 4.221 3.960 0.001 0.000 0.306 114 G HA3 0.261 4.221 3.960 0.001 0.000 0.306 114 G C -1.065 173.645 174.900 -0.316 0.000 1.627 114 G CA -0.663 44.231 45.100 -0.342 0.000 0.893 114 G HN 0.084 nan 8.290 nan 0.000 0.648 115 L N 0.282 121.359 121.223 -0.242 0.000 2.416 115 L HA 0.416 4.756 4.340 0.001 0.000 0.188 115 L C 1.098 177.819 176.870 -0.247 0.000 1.145 115 L CA 1.508 56.178 54.840 -0.284 0.000 0.826 115 L CB -0.562 41.326 42.059 -0.286 0.000 1.064 115 L HN 0.714 nan 8.230 nan 0.000 0.490 116 E N -0.152 119.947 120.200 -0.169 0.000 2.191 116 E HA 0.485 4.835 4.350 0.001 0.000 0.274 116 E C -1.129 175.447 176.600 -0.039 0.000 0.948 116 E CA -0.517 55.831 56.400 -0.087 0.000 0.802 116 E CB 2.468 32.146 29.700 -0.037 0.000 1.137 116 E HN -0.021 nan 8.360 nan 0.000 0.397 117 I N 1.493 122.088 120.570 0.042 0.000 2.750 117 I HA 0.234 4.405 4.170 0.001 0.000 0.308 117 I C -0.375 175.863 176.117 0.202 0.000 1.016 117 I CA -0.631 60.735 61.300 0.109 0.000 1.098 117 I CB 1.550 39.631 38.000 0.136 0.000 1.279 117 I HN 0.390 nan 8.210 nan 0.000 0.454 118 D N 2.679 123.144 120.400 0.108 0.000 2.163 118 D HA 0.514 5.155 4.640 0.001 0.000 0.248 118 D C -0.947 175.327 176.300 -0.043 0.000 1.035 118 D CA -0.087 53.941 54.000 0.046 0.000 0.872 118 D CB 2.109 42.911 40.800 0.003 0.000 1.183 118 D HN 0.258 nan 8.370 nan 0.000 0.445 119 V N 1.145 120.952 119.914 -0.179 0.000 2.735 119 V HA 0.868 4.988 4.120 0.001 0.000 0.310 119 V C -1.130 174.856 176.094 -0.179 0.000 1.061 119 V CA -0.242 61.918 62.300 -0.233 0.000 0.913 119 V CB 2.005 33.540 31.823 -0.480 0.000 1.005 119 V HN 0.744 nan 8.190 nan 0.000 0.428 120 T N 1.929 116.417 114.554 -0.110 0.000 3.041 120 T HA 0.654 5.005 4.350 0.001 0.000 0.321 120 T C -0.549 174.137 174.700 -0.023 0.000 1.184 120 T CA -0.530 61.522 62.100 -0.080 0.000 1.050 120 T CB 1.545 70.379 68.868 -0.056 0.000 1.159 120 T HN 0.897 nan 8.240 nan 0.000 0.469 121 T N 0.594 115.151 114.554 0.006 0.000 2.838 121 T HA 0.743 5.093 4.350 0.001 0.000 0.292 121 T C -1.121 173.606 174.700 0.044 0.000 1.113 121 T CA -0.526 61.613 62.100 0.064 0.000 1.008 121 T CB 1.834 70.827 68.868 0.209 0.000 1.259 121 T HN 1.083 nan 8.240 nan 0.000 0.520 122 V N 4.764 124.696 119.914 0.030 0.000 2.398 122 V HA 0.413 4.533 4.120 0.001 0.000 0.286 122 V C 1.481 177.550 176.094 -0.040 0.000 1.026 122 V CA -0.775 61.501 62.300 -0.041 0.000 0.868 122 V CB 0.760 32.559 31.823 -0.040 0.000 0.982 122 V HN 0.851 nan 8.190 nan 0.000 0.443 123 I N 4.362 124.832 120.570 -0.167 0.000 2.567 123 I HA -0.088 4.082 4.170 0.001 0.000 0.257 123 I C 2.240 178.338 176.117 -0.032 0.000 1.184 123 I CA 2.171 63.425 61.300 -0.076 0.000 1.451 123 I CB -2.017 35.796 38.000 -0.312 0.000 1.089 123 I HN 0.878 nan 8.210 nan 0.000 0.441 124 S N 2.786 118.427 115.700 -0.099 0.000 2.389 124 S HA -0.333 4.137 4.470 0.001 0.000 0.231 124 S C 1.641 176.168 174.600 -0.120 0.000 1.052 124 S CA 2.133 60.282 58.200 -0.085 0.000 1.053 124 S CB -1.701 61.462 63.200 -0.061 0.000 0.886 124 S HN 0.705 nan 8.310 nan 0.000 0.456 125 N N -0.073 118.502 118.700 -0.209 0.000 2.430 125 N HA -0.076 4.664 4.740 0.001 0.000 0.186 125 N C 0.760 175.887 175.510 -0.638 0.000 1.032 125 N CA 1.535 54.286 53.050 -0.498 0.000 0.893 125 N CB -0.181 37.836 38.487 -0.784 0.000 0.957 125 N HN 0.581 nan 8.380 nan 0.000 0.442 126 Y N -0.484 119.796 120.300 -0.033 0.000 2.423 126 Y HA 0.250 4.800 4.550 0.001 0.000 0.257 126 Y C 0.139 176.011 175.900 -0.048 0.000 1.087 126 Y CA -0.394 57.687 58.100 -0.032 0.000 1.258 126 Y CB 0.939 39.387 38.460 -0.020 0.000 1.237 126 Y HN -0.205 nan 8.280 nan 0.000 0.517 127 V N -2.398 117.550 119.914 0.057 0.000 3.048 127 V HA 0.508 4.629 4.120 0.001 0.000 0.303 127 V C -0.265 175.813 176.094 -0.027 0.000 1.214 127 V CA -1.251 61.053 62.300 0.008 0.000 0.984 127 V CB 1.274 33.103 31.823 0.009 0.000 1.054 127 V HN -0.066 nan 8.190 nan 0.000 0.430 128 T N 2.297 116.833 114.554 -0.030 0.000 2.910 128 T HA 0.594 4.944 4.350 0.001 0.000 0.293 128 T C -0.016 174.661 174.700 -0.037 0.000 1.015 128 T CA -0.332 61.745 62.100 -0.038 0.000 1.094 128 T CB 1.501 70.347 68.868 -0.037 0.000 0.968 128 T HN 0.700 nan 8.240 nan 0.000 0.521 129 V N 3.141 123.028 119.914 -0.046 0.000 2.483 129 V HA 0.609 4.730 4.120 0.001 0.000 0.295 129 V C 0.649 176.706 176.094 -0.062 0.000 1.035 129 V CA -0.966 61.304 62.300 -0.051 0.000 0.896 129 V CB 1.526 33.321 31.823 -0.047 0.000 0.986 129 V HN 1.142 nan 8.190 nan 0.000 0.447 130 T N -0.788 113.716 114.554 -0.083 0.000 2.950 130 T HA 0.319 4.669 4.350 0.001 0.000 0.288 130 T C 0.617 175.230 174.700 -0.145 0.000 1.035 130 T CA -0.298 61.744 62.100 -0.096 0.000 1.028 130 T CB 1.379 70.193 68.868 -0.090 0.000 1.109 130 T HN 0.687 nan 8.240 nan 0.000 0.514 131 T N 0.363 114.833 114.554 -0.141 0.000 3.745 131 T HA 0.232 4.582 4.350 0.001 0.000 0.253 131 T C -0.592 173.942 174.700 -0.277 0.000 1.088 131 T CA -0.146 61.839 62.100 -0.191 0.000 0.969 131 T CB -0.933 67.849 68.868 -0.143 0.000 1.075 131 T HN 0.617 nan 8.240 nan 0.000 0.608 132 D N -0.593 119.616 120.400 -0.319 0.000 2.927 132 D HA 0.292 4.932 4.640 0.001 0.000 0.219 132 D C -0.749 175.341 176.300 -0.351 0.000 1.248 132 D CA -0.833 52.968 54.000 -0.330 0.000 0.861 132 D CB 1.051 41.766 40.800 -0.142 0.000 1.677 132 D HN 0.279 nan 8.370 nan 0.000 0.511 133 W N 1.393 122.592 121.300 -0.167 0.000 2.226 133 W HA 0.224 4.884 4.660 0.000 0.000 0.352 133 W C 0.773 177.219 176.519 -0.120 0.000 1.277 133 W CA 0.404 57.605 57.345 -0.241 0.000 1.305 133 W CB 0.459 29.656 29.460 -0.439 0.000 1.193 133 W HN 0.188 nan 8.180 nan 0.000 0.596 134 Q N 1.855 121.825 119.800 0.283 0.000 3.067 134 Q HA -0.071 4.269 4.340 0.001 0.000 0.196 134 Q C -0.803 175.303 176.000 0.176 0.000 0.878 134 Q CA -0.568 55.334 55.803 0.164 0.000 1.278 134 Q CB 0.237 29.019 28.738 0.074 0.000 1.633 134 Q HN 0.585 nan 8.270 nan 0.000 0.621 135 H N 1.958 121.066 119.070 0.064 0.000 2.822 135 H HA 0.578 5.134 4.556 0.001 0.000 0.373 135 H C -1.013 174.253 175.328 -0.102 0.000 1.223 135 H CA 1.150 57.204 56.048 0.011 0.000 1.436 135 H CB 1.461 31.231 29.762 0.013 0.000 1.439 135 H HN 0.451 nan 8.280 nan 0.000 0.618 136 V N 2.810 122.570 119.914 -0.257 0.000 3.225 136 V HA 0.377 4.497 4.120 0.001 0.000 0.293 136 V C -1.758 174.092 176.094 -0.407 0.000 1.405 136 V CA -0.799 61.334 62.300 -0.277 0.000 1.038 136 V CB 2.355 33.919 31.823 -0.432 0.000 1.123 136 V HN 0.823 nan 8.190 nan 0.000 0.447 137 K N 4.421 124.673 120.400 -0.247 0.000 2.565 137 K HA 0.599 4.919 4.320 0.001 0.000 0.249 137 K C -1.687 174.822 176.600 -0.152 0.000 0.958 137 K CA -0.473 55.716 56.287 -0.165 0.000 0.806 137 K CB 1.959 34.309 32.500 -0.251 0.000 1.194 137 K HN 0.634 nan 8.250 nan 0.000 0.434 138 I N 5.294 125.816 120.570 -0.080 0.000 2.330 138 I HA 0.224 4.395 4.170 0.001 0.000 0.289 138 I C -2.138 174.038 176.117 0.098 0.000 1.001 138 I CA -2.401 58.778 61.300 -0.203 0.000 1.193 138 I CB 1.528 39.383 38.000 -0.242 0.000 1.345 138 I HN 0.261 nan 8.210 nan 0.000 0.461 139 P HA -0.075 nan 4.420 nan 0.000 0.258 139 P C 0.625 177.964 177.300 0.065 0.000 1.172 139 P CA 0.089 63.288 63.100 0.164 0.000 0.762 139 P CB 0.477 32.266 31.700 0.148 0.000 0.764 140 L N 4.967 126.206 121.223 0.027 0.000 1.913 140 L HA -0.178 4.162 4.340 0.001 0.000 0.217 140 L C 2.417 179.316 176.870 0.048 0.000 1.086 140 L CA 1.857 56.727 54.840 0.050 0.000 0.772 140 L CB -1.472 40.600 42.059 0.022 0.000 0.887 140 L HN 0.571 nan 8.230 nan 0.000 0.432 141 R N -0.494 120.024 120.500 0.030 0.000 2.547 141 R HA -0.363 3.978 4.340 0.001 0.000 0.238 141 R C 1.585 177.920 176.300 0.058 0.000 0.765 141 R CA 2.428 58.550 56.100 0.037 0.000 0.190 141 R CB -1.707 28.604 30.300 0.020 0.000 0.584 141 R HN 0.376 nan 8.270 nan 0.000 0.225 142 D N 0.146 120.589 120.400 0.072 0.000 2.127 142 D HA -0.137 4.503 4.640 0.001 0.000 0.190 142 D C 1.956 178.301 176.300 0.075 0.000 1.000 142 D CA 1.704 55.761 54.000 0.094 0.000 0.839 142 D CB -0.255 40.630 40.800 0.141 0.000 0.955 142 D HN 0.076 nan 8.370 nan 0.000 0.446 143 L N 0.076 121.335 121.223 0.059 0.000 1.982 143 L HA 0.012 4.353 4.340 0.001 0.000 0.206 143 L C 2.298 179.166 176.870 -0.004 0.000 1.078 143 L CA 1.254 56.105 54.840 0.018 0.000 0.749 143 L CB -1.137 40.928 42.059 0.008 0.000 0.894 143 L HN 0.115 nan 8.230 nan 0.000 0.436 144 M N -0.134 119.474 119.600 0.014 0.000 2.814 144 M HA -0.130 4.350 4.480 0.001 0.000 0.237 144 M C -0.164 176.196 176.300 0.100 0.000 1.039 144 M CA 1.028 56.345 55.300 0.029 0.000 1.071 144 M CB -0.584 32.090 32.600 0.124 0.000 1.501 144 M HN 0.163 nan 8.290 nan 0.000 0.558 145 K N 1.458 121.897 120.400 0.065 0.000 2.752 145 K HA 0.497 4.817 4.320 0.001 0.000 0.199 145 K C -1.172 175.463 176.600 0.058 0.000 1.069 145 K CA -0.065 56.267 56.287 0.074 0.000 1.033 145 K CB 1.151 33.692 32.500 0.069 0.000 1.229 145 K HN 0.166 nan 8.250 nan 0.000 0.572 146 I N 1.702 122.309 120.570 0.062 0.000 2.529 146 I HA 0.068 4.238 4.170 0.001 0.000 0.284 146 I C 0.499 176.664 176.117 0.080 0.000 1.088 146 I CA -1.139 60.197 61.300 0.060 0.000 1.062 146 I CB 1.513 39.541 38.000 0.047 0.000 1.218 146 I HN 0.371 nan 8.210 nan 0.000 0.442 147 N N 4.260 123.006 118.700 0.078 0.000 3.019 147 N HA -0.284 4.457 4.740 0.001 0.000 0.213 147 N C 0.917 176.493 175.510 0.110 0.000 1.583 147 N CA 0.871 53.974 53.050 0.089 0.000 1.033 147 N CB -0.586 37.939 38.487 0.064 0.000 1.257 147 N HN 0.748 nan 8.380 nan 0.000 0.458 148 N N -0.817 117.958 118.700 0.125 0.000 2.515 148 N HA -0.021 4.720 4.740 0.001 0.000 0.191 148 N C 1.096 176.740 175.510 0.223 0.000 1.182 148 N CA 0.786 53.931 53.050 0.158 0.000 0.879 148 N CB -0.220 38.340 38.487 0.122 0.000 0.984 148 N HN 0.480 nan 8.380 nan 0.000 0.453 149 G N 0.008 108.937 108.800 0.214 0.000 2.253 149 G HA2 -0.248 3.712 3.960 0.001 0.000 0.209 149 G HA3 -0.248 3.712 3.960 0.001 0.000 0.209 149 G C -0.173 174.828 174.900 0.168 0.000 0.997 149 G CA -0.132 45.090 45.100 0.203 0.000 0.640 149 G HN 0.356 nan 8.290 nan 0.000 0.496 150 F N 2.816 122.794 119.950 0.048 0.000 2.635 150 F HA 0.399 4.927 4.527 0.001 0.000 0.379 150 F C 0.348 176.166 175.800 0.031 0.000 1.094 150 F CA 0.500 58.520 58.000 0.033 0.000 1.300 150 F CB 0.745 39.774 39.000 0.050 0.000 1.035 150 F HN 0.072 nan 8.300 nan 0.000 0.581 151 D N 8.521 128.536 120.400 -0.641 0.000 2.485 151 D HA 0.273 4.914 4.640 0.001 0.000 0.229 151 D C -2.012 173.913 176.300 -0.624 0.000 1.101 151 D CA -2.404 51.322 54.000 -0.456 0.000 0.906 151 D CB 0.965 41.606 40.800 -0.264 0.000 1.019 151 D HN 0.229 nan 8.370 nan 0.000 0.516 152 P HA -0.058 nan 4.420 nan 0.000 0.250 152 P C 0.585 177.825 177.300 -0.099 0.000 1.239 152 P CA 0.466 63.488 63.100 -0.130 0.000 0.756 152 P CB -0.189 31.605 31.700 0.156 0.000 1.013 153 S N -2.718 112.905 115.700 -0.128 0.000 2.568 153 S HA 0.260 4.730 4.470 0.001 0.000 0.232 153 S C 0.696 175.254 174.600 -0.070 0.000 0.975 153 S CA -0.256 57.910 58.200 -0.057 0.000 0.949 153 S CB -0.299 62.880 63.200 -0.035 0.000 0.829 153 S HN -0.045 nan 8.310 nan 0.000 0.479 154 S N 0.739 116.357 115.700 -0.136 0.000 2.968 154 S HA 0.242 4.712 4.470 0.001 0.000 0.243 154 S C -0.288 174.229 174.600 -0.139 0.000 0.799 154 S CA -0.490 57.639 58.200 -0.119 0.000 1.101 154 S CB 0.601 63.724 63.200 -0.129 0.000 1.313 154 S HN 0.332 nan 8.310 nan 0.000 0.521 155 V N 1.540 121.393 119.914 -0.102 0.000 2.614 155 V HA 0.318 4.439 4.120 0.001 0.000 0.291 155 V C 1.403 177.513 176.094 0.026 0.000 1.049 155 V CA 0.115 62.403 62.300 -0.019 0.000 1.038 155 V CB 1.246 33.062 31.823 -0.011 0.000 0.980 155 V HN 0.462 nan 8.190 nan 0.000 0.481 156 T N 2.181 116.774 114.554 0.066 0.000 3.042 156 T HA 0.181 4.531 4.350 0.001 0.000 0.245 156 T C 0.372 175.066 174.700 -0.010 0.000 1.029 156 T CA 1.000 63.139 62.100 0.064 0.000 1.120 156 T CB 0.115 69.060 68.868 0.129 0.000 0.917 156 T HN 1.041 nan 8.240 nan 0.000 0.467 157 C N -0.263 119.058 119.300 0.035 0.000 3.167 157 C HA 0.709 5.170 4.460 0.001 0.000 0.348 157 C C -1.115 173.970 174.990 0.159 0.000 1.394 157 C CA -2.093 56.923 59.018 -0.003 0.000 1.204 157 C CB 0.274 27.896 27.740 -0.196 0.000 1.467 157 C HN 0.475 nan 8.230 nan 0.000 0.446 158 L N 1.368 122.635 121.223 0.073 0.000 2.399 158 L HA 0.960 5.300 4.340 0.001 0.000 0.265 158 L C -0.567 176.097 176.870 -0.344 0.000 1.089 158 L CA -0.149 54.665 54.840 -0.043 0.000 0.802 158 L CB 1.532 43.540 42.059 -0.085 0.000 1.180 158 L HN 0.805 nan 8.230 nan 0.000 0.454 159 V N 3.016 122.642 119.914 -0.480 0.000 2.841 159 V HA 0.491 4.611 4.120 0.001 0.000 0.310 159 V C -0.845 175.091 176.094 -0.264 0.000 1.090 159 V CA -0.453 61.638 62.300 -0.348 0.000 0.930 159 V CB 1.637 33.373 31.823 -0.146 0.000 1.014 159 V HN 0.646 nan 8.190 nan 0.000 0.425 160 F N 2.599 122.588 119.950 0.065 0.000 2.539 160 F HA 0.675 5.202 4.527 0.000 0.000 0.328 160 F C 0.397 176.193 175.800 -0.006 0.000 1.148 160 F CA -0.525 57.600 58.000 0.208 0.000 0.940 160 F CB 2.346 41.531 39.000 0.307 0.000 1.194 160 F HN 0.649 nan 8.300 nan 0.000 0.438 161 S N 2.478 118.157 115.700 -0.034 0.000 2.704 161 S HA 0.491 4.961 4.470 0.001 0.000 0.296 161 S C -0.883 173.063 174.600 -1.090 0.000 1.138 161 S CA -1.195 56.532 58.200 -0.788 0.000 0.875 161 S CB 2.059 65.059 63.200 -0.334 0.000 1.151 161 S HN 0.610 nan 8.310 nan 0.000 0.500 162 K N -0.036 119.485 120.400 -1.465 0.000 2.489 162 K HA 0.132 4.452 4.320 0.001 0.000 0.278 162 K C 0.745 177.303 176.600 -0.070 0.000 1.000 162 K CA -0.051 55.970 56.287 -0.444 0.000 1.012 162 K CB 0.486 32.843 32.500 -0.239 0.000 0.903 162 K HN 0.722 nan 8.250 nan 0.000 0.485 163 R N 2.924 123.502 120.500 0.130 0.000 2.086 163 R HA 0.136 4.477 4.340 0.001 0.000 0.194 163 R C -0.257 175.918 176.300 -0.208 0.000 1.312 163 R CA 0.506 56.551 56.100 -0.092 0.000 1.145 163 R CB -0.020 30.200 30.300 -0.134 0.000 1.050 163 R HN 0.620 nan 8.270 nan 0.000 0.479 164 Y N -0.120 120.280 120.300 0.168 0.000 2.376 164 Y HA 0.427 4.977 4.550 0.001 0.000 0.325 164 Y C 0.820 176.837 175.900 0.195 0.000 1.199 164 Y CA -0.462 57.720 58.100 0.137 0.000 1.206 164 Y CB 1.766 40.278 38.460 0.087 0.000 1.229 164 Y HN 0.329 nan 8.280 nan 0.000 0.480 165 A N 1.025 124.034 122.820 0.315 0.000 2.263 165 A HA -0.028 4.292 4.320 0.001 0.000 0.205 165 A C -0.047 177.670 177.584 0.221 0.000 1.226 165 A CA 0.378 52.563 52.037 0.247 0.000 0.810 165 A CB -0.821 18.287 19.000 0.179 0.000 0.784 165 A HN 0.692 nan 8.150 nan 0.000 0.486 166 D N 1.819 122.375 120.400 0.260 0.000 2.225 166 D HA 0.277 4.917 4.640 0.001 0.000 0.248 166 D C -2.556 173.896 176.300 0.254 0.000 1.096 166 D CA -1.102 53.019 54.000 0.200 0.000 0.863 166 D CB 1.156 42.050 40.800 0.157 0.000 1.156 166 D HN 0.167 nan 8.370 nan 0.000 0.450 167 P HA 0.068 nan 4.420 nan 0.000 0.264 167 P C -0.713 176.695 177.300 0.181 0.000 1.193 167 P CA 0.145 63.276 63.100 0.052 0.000 0.763 167 P CB 0.223 31.916 31.700 -0.011 0.000 0.810 168 F N -0.789 119.068 119.950 -0.154 0.000 2.773 168 F HA 0.683 5.210 4.527 0.001 0.000 0.314 168 F C -1.480 174.177 175.800 -0.239 0.000 1.160 168 F CA -0.809 57.105 58.000 -0.144 0.000 0.920 168 F CB 0.883 39.823 39.000 -0.100 0.000 1.323 168 F HN 0.178 nan 8.300 nan 0.000 0.457 169 T N 1.157 115.688 114.554 -0.038 0.000 2.907 169 T HA 0.841 5.192 4.350 0.001 0.000 0.290 169 T C -1.476 173.206 174.700 -0.030 0.000 1.066 169 T CA -0.793 61.100 62.100 -0.345 0.000 1.012 169 T CB 2.117 70.779 68.868 -0.344 0.000 1.184 169 T HN 0.768 nan 8.240 nan 0.000 0.522 170 V N 0.084 119.748 119.914 -0.416 0.000 3.264 170 V HA 0.575 4.696 4.120 0.001 0.000 0.294 170 V C -1.539 174.346 176.094 -0.349 0.000 1.429 170 V CA -0.834 61.391 62.300 -0.124 0.000 1.053 170 V CB 2.525 34.312 31.823 -0.059 0.000 1.128 170 V HN 0.847 nan 8.190 nan 0.000 0.452 171 W N 0.703 121.892 121.300 -0.184 0.000 3.017 171 W HA 0.741 5.401 4.660 0.000 0.000 0.341 171 W C -1.318 175.209 176.519 0.014 0.000 1.180 171 W CA -0.518 56.836 57.345 0.015 0.000 1.097 171 W CB 2.108 31.636 29.460 0.114 0.000 1.468 171 W HN 0.409 nan 8.180 nan 0.000 0.584 172 F N 0.146 120.392 119.950 0.492 0.000 2.629 172 F HA 0.542 5.069 4.527 0.001 0.000 0.316 172 F C 0.033 176.094 175.800 0.435 0.000 1.081 172 F CA -0.627 57.601 58.000 0.380 0.000 0.954 172 F CB 2.226 41.254 39.000 0.046 0.000 1.337 172 F HN -0.103 nan 8.300 nan 0.000 0.474 173 S N 0.066 116.110 115.700 0.573 0.000 2.537 173 S HA 0.391 4.861 4.470 0.001 0.000 0.270 173 S C -1.627 173.257 174.600 0.474 0.000 1.142 173 S CA -0.851 57.665 58.200 0.526 0.000 0.870 173 S CB 1.712 65.078 63.200 0.276 0.000 1.112 173 S HN 0.787 nan 8.310 nan 0.000 0.466 174 D N 1.521 122.183 120.400 0.437 0.000 2.927 174 D HA -0.187 4.453 4.640 0.001 0.000 0.236 174 D C -0.850 175.667 176.300 0.361 0.000 1.163 174 D CA 0.602 54.771 54.000 0.281 0.000 0.801 174 D CB -1.275 39.638 40.800 0.188 0.000 0.975 174 D HN 0.465 nan 8.370 nan 0.000 0.413 175 I N 2.233 123.069 120.570 0.443 0.000 2.337 175 I HA 0.271 4.442 4.170 0.001 0.000 0.291 175 I C 0.840 177.124 176.117 0.279 0.000 1.046 175 I CA -0.129 61.400 61.300 0.382 0.000 1.324 175 I CB 0.820 38.986 38.000 0.276 0.000 1.409 175 I HN 0.083 nan 8.210 nan 0.000 0.494 176 K N 6.852 127.417 120.400 0.275 0.000 2.444 176 K HA 0.664 4.984 4.320 0.001 0.000 0.252 176 K C -1.053 175.667 176.600 0.200 0.000 0.993 176 K CA -0.988 55.415 56.287 0.194 0.000 0.847 176 K CB 2.641 35.251 32.500 0.183 0.000 1.340 176 K HN 0.342 nan 8.250 nan 0.000 0.446 177 I N 1.092 121.728 120.570 0.110 0.000 2.437 177 I HA 0.327 4.497 4.170 0.001 0.000 0.298 177 I C 0.375 176.597 176.117 0.175 0.000 0.984 177 I CA -0.535 60.830 61.300 0.108 0.000 1.214 177 I CB 1.344 39.303 38.000 -0.069 0.000 1.365 177 I HN 0.769 nan 8.210 nan 0.000 0.469 178 T N 1.254 115.957 114.554 0.248 0.000 2.883 178 T HA 0.605 4.955 4.350 0.001 0.000 0.301 178 T C -0.534 174.310 174.700 0.241 0.000 1.158 178 T CA -0.521 61.740 62.100 0.268 0.000 1.007 178 T CB 2.528 71.538 68.868 0.237 0.000 1.186 178 T HN 0.668 nan 8.240 nan 0.000 0.499 179 S N -0.096 115.678 115.700 0.124 0.000 3.516 179 S HA 0.774 5.244 4.470 0.001 0.000 0.288 179 S C -1.812 172.768 174.600 -0.034 0.000 1.051 179 S CA -0.222 57.946 58.200 -0.054 0.000 1.109 179 S CB 0.999 64.019 63.200 -0.299 0.000 1.338 179 S HN 1.225 nan 8.310 nan 0.000 0.743 180 E N 1.542 121.681 120.200 -0.102 0.000 2.846 180 E HA 0.342 4.693 4.350 0.001 0.000 0.363 180 E C -2.360 174.188 176.600 -0.087 0.000 0.933 180 E CA -0.577 55.777 56.400 -0.077 0.000 0.766 180 E CB 0.132 29.825 29.700 -0.011 0.000 1.404 180 E HN 0.588 nan 8.360 nan 0.000 0.408 181 D N 0.000 120.336 120.400 -0.107 0.000 6.856 181 D HA 0.000 4.640 4.640 0.001 0.000 0.175 181 D CA 0.000 53.953 54.000 -0.079 0.000 0.868 181 D CB 0.000 40.750 40.800 -0.084 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683