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 3nz2_1_F DATA FIRST_RESID 4 DATA SEQUENCE SELEKXLKGE HFDGASAEIE ALRSQAGRLK LEINQSLDEA ERYALQRELF DATA SEQUENCE GHLGHKSCVQ PPFHCEFGKT IRIGDHTFIN XNVVXLDGAP ITIGDHVLIG DATA SEQUENCE PSTQFYTASH SLDYRRRQAW ETICKPIVIE DDVWIGGNVV INQGVTIGAR DATA SEQUENCE SVVAANSVVN QDVPPDTLVG GTPARILRSL KD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.609 174.600 0.015 0.000 1.055 4 S CA 0.000 58.205 58.200 0.009 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 E N 0.373 120.594 120.200 0.034 0.000 2.118 5 E HA -0.092 4.258 4.350 0.000 0.000 0.195 5 E C 1.783 178.380 176.600 -0.005 0.000 0.992 5 E CA 1.313 57.755 56.400 0.070 0.000 0.804 5 E CB -0.399 29.369 29.700 0.112 0.000 0.741 5 E HN 0.590 nan 8.360 nan 0.000 0.458 6 L N 1.515 122.701 121.223 -0.060 0.000 2.083 6 L HA -0.162 4.178 4.340 0.000 0.000 0.209 6 L C 2.137 178.907 176.870 -0.166 0.000 1.083 6 L CA 1.801 56.545 54.840 -0.160 0.000 0.752 6 L CB -0.414 41.572 42.059 -0.123 0.000 0.899 6 L HN -0.083 nan 8.230 nan 0.000 0.433 7 E N 0.051 120.198 120.200 -0.089 0.000 2.077 7 E HA -0.127 4.223 4.350 0.000 0.000 0.193 7 E C 0.895 177.457 176.600 -0.064 0.000 0.989 7 E CA 0.943 57.302 56.400 -0.070 0.000 0.800 7 E CB -0.083 29.597 29.700 -0.033 0.000 0.746 7 E HN 0.502 nan 8.360 nan 0.000 0.452 11 K N 1.053 121.418 120.400 -0.058 0.000 2.437 11 K HA 0.448 4.768 4.320 0.000 0.000 0.198 11 K C 0.941 177.536 176.600 -0.009 0.000 1.024 11 K CA 0.683 56.954 56.287 -0.026 0.000 1.148 11 K CB 0.194 32.683 32.500 -0.019 0.000 0.860 11 K HN 0.401 nan 8.250 nan 0.000 0.515 12 G N 2.121 110.921 108.800 0.000 0.000 2.198 12 G HA2 -0.220 3.741 3.960 0.000 0.000 0.257 12 G HA3 -0.220 3.741 3.960 0.000 0.000 0.257 12 G C -0.197 174.706 174.900 0.004 0.000 1.042 12 G CA 0.177 45.285 45.100 0.014 0.000 0.791 12 G HN 0.257 nan 8.290 nan 0.000 0.502 13 E N -0.355 119.871 120.200 0.043 0.000 2.232 13 E HA 0.377 4.728 4.350 0.000 0.000 0.264 13 E C 0.177 176.863 176.600 0.144 0.000 0.973 13 E CA -0.932 55.491 56.400 0.038 0.000 0.849 13 E CB 0.629 30.368 29.700 0.064 0.000 1.198 13 E HN 0.335 nan 8.360 nan 0.000 0.407 14 H N 1.293 120.441 119.070 0.130 0.000 2.928 14 H HA 0.097 4.653 4.556 0.000 0.000 0.338 14 H C -0.099 175.331 175.328 0.169 0.000 1.047 14 H CA 0.518 56.619 56.048 0.090 0.000 1.435 14 H CB -0.269 29.503 29.762 0.018 0.000 1.428 14 H HN 0.313 nan 8.280 nan 0.000 0.590 15 F N -0.241 119.823 119.950 0.191 0.000 2.643 15 F HA 0.295 4.822 4.527 0.000 0.000 0.314 15 F C -0.566 175.290 175.800 0.093 0.000 1.096 15 F CA -1.307 56.757 58.000 0.107 0.000 0.953 15 F CB 1.258 40.303 39.000 0.074 0.000 1.345 15 F HN 0.259 nan 8.300 nan 0.000 0.468 16 D N 1.135 121.693 120.400 0.262 0.000 2.347 16 D HA 0.234 4.875 4.640 0.000 0.000 0.235 16 D C 1.036 177.515 176.300 0.298 0.000 1.149 16 D CA 0.033 54.123 54.000 0.149 0.000 0.850 16 D CB 1.920 42.782 40.800 0.103 0.000 1.061 16 D HN 0.900 nan 8.370 nan 0.000 0.487 17 G N 3.002 111.947 108.800 0.242 0.000 2.448 17 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 17 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 17 G C 1.205 176.260 174.900 0.257 0.000 1.127 17 G CA 0.756 46.072 45.100 0.361 0.000 0.766 17 G HN 0.590 nan 8.290 nan 0.000 0.552 18 A N 0.275 123.192 122.820 0.161 0.000 2.238 18 A HA 0.449 4.769 4.320 0.000 0.000 0.208 18 A C 1.594 179.239 177.584 0.101 0.000 1.177 18 A CA 0.744 52.849 52.037 0.114 0.000 0.804 18 A CB -0.314 18.722 19.000 0.059 0.000 0.823 18 A HN 0.460 nan 8.150 nan 0.000 0.482 19 S N -0.302 115.469 115.700 0.119 0.000 2.558 19 S HA 0.316 4.787 4.470 0.000 0.000 0.288 19 S C 1.419 176.068 174.600 0.081 0.000 1.318 19 S CA 0.131 58.386 58.200 0.090 0.000 1.056 19 S CB 0.939 64.197 63.200 0.097 0.000 0.853 19 S HN 0.878 nan 8.310 nan 0.000 0.505 20 A N 3.498 126.353 122.820 0.058 0.000 1.902 20 A HA -0.083 4.237 4.320 0.000 0.000 0.217 20 A C 2.109 179.724 177.584 0.053 0.000 1.181 20 A CA 1.820 53.888 52.037 0.051 0.000 0.623 20 A CB -1.036 17.986 19.000 0.037 0.000 0.818 20 A HN 1.009 nan 8.150 nan 0.000 0.443 21 E N -0.500 119.726 120.200 0.043 0.000 2.110 21 E HA -0.140 4.211 4.350 0.000 0.000 0.193 21 E C 1.768 178.396 176.600 0.046 0.000 0.988 21 E CA 1.168 57.587 56.400 0.032 0.000 0.804 21 E CB -0.168 29.538 29.700 0.010 0.000 0.745 21 E HN 0.693 nan 8.360 nan 0.000 0.458 22 I N 0.457 121.066 120.570 0.064 0.000 2.406 22 I HA -0.157 4.013 4.170 0.000 0.000 0.249 22 I C 2.314 178.559 176.117 0.212 0.000 1.122 22 I CA 0.710 62.073 61.300 0.105 0.000 1.431 22 I CB 0.018 38.086 38.000 0.113 0.000 1.087 22 I HN 0.053 nan 8.210 nan 0.000 0.424 23 E N 1.373 121.666 120.200 0.156 0.000 2.150 23 E HA -0.145 4.206 4.350 0.000 0.000 0.193 23 E C 2.111 178.775 176.600 0.108 0.000 0.985 23 E CA 1.356 57.838 56.400 0.136 0.000 0.814 23 E CB -0.095 29.666 29.700 0.102 0.000 0.752 23 E HN 0.417 nan 8.360 nan 0.000 0.466 24 A N 0.230 123.105 122.820 0.092 0.000 1.873 24 A HA -0.117 4.203 4.320 0.000 0.000 0.215 24 A C 2.147 179.784 177.584 0.088 0.000 1.186 24 A CA 1.377 53.456 52.037 0.071 0.000 0.616 24 A CB -0.729 18.302 19.000 0.052 0.000 0.823 24 A HN 0.359 nan 8.150 nan 0.000 0.442 25 L N -0.154 121.148 121.223 0.131 0.000 2.093 25 L HA -0.073 4.267 4.340 0.000 0.000 0.208 25 L C 2.468 179.457 176.870 0.197 0.000 1.085 25 L CA 2.219 57.167 54.840 0.179 0.000 0.755 25 L CB -0.577 41.623 42.059 0.235 0.000 0.904 25 L HN 0.486 nan 8.230 nan 0.000 0.435 26 R N -1.429 119.195 120.500 0.207 0.000 2.127 26 R HA -0.141 4.199 4.340 0.000 0.000 0.238 26 R C 2.167 178.469 176.300 0.003 0.000 1.134 26 R CA 1.688 57.804 56.100 0.027 0.000 0.975 26 R CB -0.123 30.200 30.300 0.037 0.000 0.865 26 R HN 0.375 nan 8.270 nan 0.000 0.447 27 S N 0.155 115.878 115.700 0.038 0.000 2.377 27 S HA -0.135 4.336 4.470 0.000 0.000 0.223 27 S C 1.693 176.301 174.600 0.013 0.000 1.030 27 S CA 0.881 59.093 58.200 0.021 0.000 0.970 27 S CB -0.090 63.127 63.200 0.029 0.000 0.830 27 S HN 0.440 nan 8.310 nan 0.000 0.473 28 Q N 1.242 121.055 119.800 0.023 0.000 2.077 28 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 28 Q C 2.155 178.150 176.000 -0.008 0.000 0.989 28 Q CA 1.768 57.578 55.803 0.010 0.000 0.853 28 Q CB -0.381 28.370 28.738 0.022 0.000 0.907 28 Q HN 0.532 nan 8.270 nan 0.000 0.418 29 A N 0.332 123.151 122.820 -0.002 0.000 1.902 29 A HA -0.096 4.225 4.320 0.000 0.000 0.217 29 A C 2.287 179.851 177.584 -0.033 0.000 1.181 29 A CA 1.614 53.636 52.037 -0.025 0.000 0.623 29 A CB -1.322 17.662 19.000 -0.027 0.000 0.818 29 A HN 0.629 nan 8.150 nan 0.000 0.443 30 G N -0.443 108.339 108.800 -0.029 0.000 2.421 30 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 30 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 30 G C 1.744 176.636 174.900 -0.014 0.000 1.171 30 G CA 1.135 46.223 45.100 -0.021 0.000 0.775 30 G HN 0.600 nan 8.290 nan 0.000 0.543 31 R N 0.077 120.568 120.500 -0.016 0.000 2.070 31 R HA 0.025 4.365 4.340 0.000 0.000 0.232 31 R C 2.627 178.910 176.300 -0.029 0.000 1.138 31 R CA 1.390 57.480 56.100 -0.017 0.000 0.936 31 R CB -0.513 29.779 30.300 -0.014 0.000 0.839 31 R HN 0.373 nan 8.270 nan 0.000 0.429 32 L N 0.960 122.155 121.223 -0.047 0.000 2.042 32 L HA -0.211 4.130 4.340 0.000 0.000 0.210 32 L C 2.811 179.634 176.870 -0.079 0.000 1.076 32 L CA 1.760 56.554 54.840 -0.076 0.000 0.749 32 L CB -0.545 41.444 42.059 -0.117 0.000 0.893 32 L HN 0.293 nan 8.230 nan 0.000 0.432 33 K N 0.046 120.410 120.400 -0.060 0.000 2.015 33 K HA -0.276 4.044 4.320 0.000 0.000 0.216 33 K C 2.108 178.700 176.600 -0.014 0.000 1.052 33 K CA 1.875 58.146 56.287 -0.027 0.000 0.937 33 K CB -0.286 32.222 32.500 0.012 0.000 0.719 33 K HN 0.042 nan 8.250 nan 0.000 0.446 34 L N 1.734 122.955 121.223 -0.004 0.000 2.046 34 L HA -0.179 4.161 4.340 0.000 0.000 0.208 34 L C 1.757 178.623 176.870 -0.007 0.000 1.077 34 L CA 1.821 56.664 54.840 0.004 0.000 0.747 34 L CB -0.382 41.681 42.059 0.006 0.000 0.896 34 L HN 0.238 nan 8.230 nan 0.000 0.432 35 E N -0.747 119.441 120.200 -0.020 0.000 2.106 35 E HA -0.201 4.149 4.350 0.000 0.000 0.192 35 E C 2.277 178.860 176.600 -0.029 0.000 0.984 35 E CA 1.461 57.847 56.400 -0.023 0.000 0.806 35 E CB -0.153 29.529 29.700 -0.029 0.000 0.750 35 E HN 0.520 nan 8.360 nan 0.000 0.458 36 I N 1.584 122.127 120.570 -0.045 0.000 2.252 36 I HA -0.231 3.939 4.170 0.000 0.000 0.245 36 I C 1.709 177.808 176.117 -0.029 0.000 1.102 36 I CA 0.721 61.989 61.300 -0.052 0.000 1.385 36 I CB -0.118 37.827 38.000 -0.092 0.000 1.064 36 I HN 0.075 nan 8.210 nan 0.000 0.414 37 N N 0.469 119.155 118.700 -0.023 0.000 2.396 37 N HA -0.130 4.610 4.740 0.000 0.000 0.180 37 N C 1.335 176.844 175.510 -0.000 0.000 1.028 37 N CA 0.897 53.938 53.050 -0.015 0.000 0.893 37 N CB -0.086 38.389 38.487 -0.020 0.000 0.967 37 N HN 0.518 nan 8.380 nan 0.000 0.440 38 Q N -0.216 119.584 119.800 0.000 0.000 2.282 38 Q HA 0.227 4.568 4.340 0.000 0.000 0.206 38 Q C -0.296 175.706 176.000 0.005 0.000 0.878 38 Q CA -0.135 55.671 55.803 0.006 0.000 0.944 38 Q CB 0.584 29.325 28.738 0.006 0.000 1.100 38 Q HN 0.049 nan 8.270 nan 0.000 0.509 39 S N 0.749 116.450 115.700 0.001 0.000 2.549 39 S HA 0.165 4.635 4.470 0.000 0.000 0.279 39 S C 0.818 175.425 174.600 0.010 0.000 1.321 39 S CA -0.076 58.127 58.200 0.004 0.000 1.054 39 S CB 0.679 63.880 63.200 0.001 0.000 0.899 39 S HN 0.330 nan 8.310 nan 0.000 0.497 40 L N 1.464 122.694 121.223 0.012 0.000 2.640 40 L HA 0.247 4.587 4.340 0.000 0.000 0.230 40 L C 0.318 177.198 176.870 0.017 0.000 1.123 40 L CA 0.264 55.112 54.840 0.014 0.000 0.900 40 L CB 0.192 42.259 42.059 0.013 0.000 1.146 40 L HN 0.503 nan 8.230 nan 0.000 0.484 41 D N 0.309 120.719 120.400 0.017 0.000 2.441 41 D HA 0.055 4.695 4.640 0.000 0.000 0.231 41 D C 0.924 177.242 176.300 0.029 0.000 1.073 41 D CA -0.193 53.819 54.000 0.020 0.000 0.850 41 D CB 1.789 42.599 40.800 0.016 0.000 1.062 41 D HN 0.120 nan 8.370 nan 0.000 0.524 42 E N 3.714 123.933 120.200 0.033 0.000 2.085 42 E HA -0.231 4.119 4.350 0.000 0.000 0.194 42 E C 1.465 178.106 176.600 0.068 0.000 0.994 42 E CA 1.877 58.306 56.400 0.049 0.000 0.801 42 E CB 0.012 29.736 29.700 0.041 0.000 0.743 42 E HN 0.398 nan 8.360 nan 0.000 0.453 43 A N 0.492 123.339 122.820 0.045 0.000 1.898 43 A HA -0.186 4.134 4.320 0.000 0.000 0.216 43 A C 2.185 179.817 177.584 0.081 0.000 1.181 43 A CA 1.577 53.646 52.037 0.054 0.000 0.620 43 A CB -0.664 18.347 19.000 0.019 0.000 0.819 43 A HN 0.441 nan 8.150 nan 0.000 0.442 44 E N -0.679 119.551 120.200 0.051 0.000 2.077 44 E HA -0.221 4.129 4.350 0.000 0.000 0.193 44 E C 2.277 178.900 176.600 0.037 0.000 0.989 44 E CA 1.275 57.698 56.400 0.038 0.000 0.800 44 E CB -0.076 29.636 29.700 0.020 0.000 0.746 44 E HN 0.556 nan 8.360 nan 0.000 0.452 45 R N -0.813 119.712 120.500 0.042 0.000 2.081 45 R HA -0.191 4.149 4.340 0.000 0.000 0.235 45 R C 2.200 178.514 176.300 0.023 0.000 1.131 45 R CA 1.589 57.701 56.100 0.020 0.000 0.960 45 R CB -0.366 29.950 30.300 0.027 0.000 0.856 45 R HN 0.273 nan 8.270 nan 0.000 0.436 46 Y N 0.181 120.468 120.300 -0.023 0.000 2.128 46 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 46 Y C 2.077 177.961 175.900 -0.026 0.000 1.154 46 Y CA 1.870 59.958 58.100 -0.020 0.000 1.149 46 Y CB -0.314 38.137 38.460 -0.015 0.000 0.976 46 Y HN 0.186 nan 8.280 nan 0.000 0.505 47 A N -0.214 122.685 122.820 0.131 0.000 1.930 47 A HA -0.120 4.200 4.320 0.000 0.000 0.217 47 A C 2.231 179.785 177.584 -0.050 0.000 1.175 47 A CA 1.597 53.673 52.037 0.064 0.000 0.627 47 A CB -1.029 18.018 19.000 0.078 0.000 0.815 47 A HN 0.541 nan 8.150 nan 0.000 0.443 48 L N -0.987 120.195 121.223 -0.069 0.000 2.046 48 L HA -0.238 4.102 4.340 0.000 0.000 0.208 48 L C 2.836 179.568 176.870 -0.229 0.000 1.077 48 L CA 1.538 56.306 54.840 -0.120 0.000 0.747 48 L CB -0.492 41.508 42.059 -0.098 0.000 0.896 48 L HN 0.453 nan 8.230 nan 0.000 0.432 49 Q N -0.580 119.052 119.800 -0.280 0.000 2.167 49 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 49 Q C 2.254 178.047 176.000 -0.345 0.000 0.970 49 Q CA 1.108 56.644 55.803 -0.446 0.000 0.855 49 Q CB 0.012 28.606 28.738 -0.240 0.000 0.911 49 Q HN 0.262 nan 8.270 nan 0.000 0.438 50 R N 0.370 120.701 120.500 -0.280 0.000 2.189 50 R HA -0.092 4.248 4.340 0.000 0.000 0.223 50 R C 1.648 177.881 176.300 -0.113 0.000 1.092 50 R CA 0.944 56.937 56.100 -0.178 0.000 0.989 50 R CB 0.166 30.374 30.300 -0.154 0.000 0.876 50 R HN 0.257 nan 8.270 nan 0.000 0.457 51 E N -0.577 119.538 120.200 -0.142 0.000 2.086 51 E HA -0.127 4.223 4.350 0.000 0.000 0.190 51 E C 1.558 178.072 176.600 -0.143 0.000 0.975 51 E CA 0.590 56.925 56.400 -0.110 0.000 0.813 51 E CB 0.101 29.744 29.700 -0.095 0.000 0.768 51 E HN 0.128 nan 8.360 nan 0.000 0.457 52 L N 0.291 121.346 121.223 -0.281 0.000 1.988 52 L HA -0.017 4.323 4.340 0.000 0.000 0.207 52 L C 0.348 177.064 176.870 -0.258 0.000 1.071 52 L CA 1.324 55.948 54.840 -0.359 0.000 0.744 52 L CB -0.282 41.363 42.059 -0.691 0.000 0.893 52 L HN -0.096 nan 8.230 nan 0.000 0.433 53 F N -0.535 119.358 119.950 -0.095 0.000 2.435 53 F HA 0.359 4.886 4.527 0.000 0.000 0.316 53 F C 1.742 177.515 175.800 -0.045 0.000 1.220 53 F CA -0.061 57.887 58.000 -0.087 0.000 1.241 53 F CB -0.238 38.659 39.000 -0.172 0.000 1.234 53 F HN -0.021 nan 8.300 nan 0.000 0.569 54 G N -1.425 107.503 108.800 0.214 0.000 2.426 54 G HA2 -0.033 3.927 3.960 0.000 0.000 0.214 54 G HA3 -0.033 3.927 3.960 0.000 0.000 0.214 54 G C -0.477 174.528 174.900 0.175 0.000 1.156 54 G CA 0.767 45.950 45.100 0.138 0.000 0.802 54 G HN 0.618 nan 8.290 nan 0.000 0.534 55 H N -2.078 117.012 119.070 0.032 0.000 3.046 55 H HA 0.604 5.161 4.556 0.000 0.000 0.363 55 H C -2.081 173.195 175.328 -0.088 0.000 1.203 55 H CA -0.902 55.137 56.048 -0.015 0.000 1.169 55 H CB 2.091 31.833 29.762 -0.034 0.000 1.851 55 H HN 0.088 nan 8.280 nan 0.000 0.546 56 L N 3.945 124.723 121.223 -0.743 0.000 2.541 56 L HA 0.669 5.009 4.340 0.000 0.000 0.266 56 L C -0.283 176.207 176.870 -0.633 0.000 0.966 56 L CA 0.139 54.636 54.840 -0.572 0.000 0.871 56 L CB 1.423 43.242 42.059 -0.401 0.000 1.232 56 L HN 0.819 nan 8.230 nan 0.000 0.408 57 G N 2.196 110.748 108.800 -0.412 0.000 2.588 57 G HA2 0.136 4.097 3.960 0.000 0.000 0.278 57 G HA3 0.136 4.097 3.960 0.000 0.000 0.278 57 G C -0.606 174.285 174.900 -0.014 0.000 1.307 57 G CA -0.489 44.509 45.100 -0.170 0.000 1.016 57 G HN 0.869 nan 8.290 nan 0.000 0.503 58 H N 0.165 119.174 119.070 -0.102 0.000 3.070 58 H HA 0.007 4.563 4.556 0.000 0.000 0.313 58 H C 0.563 175.775 175.328 -0.194 0.000 0.997 58 H CA 0.896 56.868 56.048 -0.126 0.000 1.438 58 H CB 0.070 29.731 29.762 -0.169 0.000 1.455 58 H HN 0.625 nan 8.280 nan 0.000 0.575 59 K N 2.111 122.263 120.400 -0.414 0.000 3.349 59 K HA -0.170 4.150 4.320 0.000 0.000 0.310 59 K C -0.249 176.305 176.600 -0.077 0.000 1.267 59 K CA 0.787 56.883 56.287 -0.319 0.000 0.920 59 K CB -1.239 31.017 32.500 -0.406 0.000 1.240 59 K HN 0.454 nan 8.250 nan 0.000 0.453 60 S N 0.158 115.847 115.700 -0.018 0.000 2.565 60 S HA 0.301 4.771 4.470 0.000 0.000 0.274 60 S C 0.168 174.823 174.600 0.092 0.000 1.309 60 S CA -0.616 57.597 58.200 0.022 0.000 1.043 60 S CB 1.483 64.644 63.200 -0.066 0.000 0.939 60 S HN 0.293 nan 8.310 nan 0.000 0.504 61 C N 3.081 122.430 119.300 0.082 0.000 2.455 61 C HA 0.662 5.122 4.460 0.000 0.000 0.320 61 C C -0.279 174.613 174.990 -0.163 0.000 1.226 61 C CA -0.542 58.514 59.018 0.063 0.000 1.569 61 C CB 0.792 28.677 27.740 0.241 0.000 2.200 61 C HN 0.645 nan 8.230 nan 0.000 0.491 62 V N 5.528 125.334 119.914 -0.181 0.000 2.349 62 V HA 0.293 4.413 4.120 0.000 0.000 0.284 62 V C -0.431 175.557 176.094 -0.177 0.000 1.014 62 V CA -0.431 61.701 62.300 -0.280 0.000 0.826 62 V CB 1.264 32.893 31.823 -0.323 0.000 1.009 62 V HN 0.790 nan 8.190 nan 0.000 0.431 63 Q N 6.452 126.122 119.800 -0.217 0.000 2.296 63 Q HA 0.306 4.647 4.340 0.000 0.000 0.262 63 Q C -2.302 173.688 176.000 -0.018 0.000 0.981 63 Q CA -1.661 54.093 55.803 -0.082 0.000 0.905 63 Q CB 1.384 30.086 28.738 -0.060 0.000 1.186 63 Q HN 0.427 nan 8.270 nan 0.000 0.399 64 P HA 0.212 nan 4.420 nan 0.000 0.274 64 P C -2.408 174.895 177.300 0.004 0.000 1.231 64 P CA -1.262 61.840 63.100 0.004 0.000 0.790 64 P CB -0.088 31.611 31.700 -0.001 0.000 0.951 65 P HA 0.352 nan 4.420 nan 0.000 0.288 65 P C -1.345 175.835 177.300 -0.200 0.000 1.267 65 P CA -0.269 62.758 63.100 -0.121 0.000 0.815 65 P CB 0.632 32.250 31.700 -0.137 0.000 0.989 66 F N 3.331 123.049 119.950 -0.388 0.000 2.495 66 F HA 0.418 4.945 4.527 0.000 0.000 0.327 66 F C -0.379 175.149 175.800 -0.453 0.000 1.103 66 F CA -0.477 57.338 58.000 -0.308 0.000 0.949 66 F CB 1.366 40.301 39.000 -0.108 0.000 1.142 66 F HN 0.299 nan 8.300 nan 0.000 0.457 67 H N 5.127 123.792 119.070 -0.675 0.000 2.529 67 H HA 0.575 5.131 4.556 0.000 0.000 0.348 67 H C -0.592 174.394 175.328 -0.569 0.000 1.079 67 H CA -0.581 55.207 56.048 -0.433 0.000 1.198 67 H CB 1.402 31.021 29.762 -0.238 0.000 1.521 67 H HN 0.951 nan 8.280 nan 0.000 0.514 68 C N 0.845 120.073 119.300 -0.120 0.000 3.318 68 C HA 0.417 4.877 4.460 0.000 0.000 0.322 68 C C 1.174 176.132 174.990 -0.054 0.000 1.398 68 C CA -0.675 58.319 59.018 -0.039 0.000 1.339 68 C CB 2.005 29.857 27.740 0.188 0.000 1.668 68 C HN 0.913 nan 8.230 nan 0.000 0.462 69 E N -0.627 119.505 120.200 -0.114 0.000 2.132 69 E HA 0.256 4.606 4.350 0.000 0.000 0.193 69 E C 0.814 177.033 176.600 -0.635 0.000 0.951 69 E CA 1.026 57.165 56.400 -0.434 0.000 0.843 69 E CB 0.148 29.482 29.700 -0.609 0.000 0.807 69 E HN 0.765 nan 8.360 nan 0.000 0.467 70 F N -1.734 118.256 119.950 0.066 0.000 2.711 70 F HA 0.359 4.886 4.527 0.000 0.000 0.296 70 F C 1.683 177.513 175.800 0.051 0.000 1.096 70 F CA 0.432 58.461 58.000 0.048 0.000 1.280 70 F CB 0.679 39.698 39.000 0.032 0.000 1.060 70 F HN 0.188 nan 8.300 nan 0.000 0.608 71 G N 0.607 109.552 108.800 0.243 0.000 3.163 71 G HA2 -0.426 3.534 3.960 0.000 0.000 0.227 71 G HA3 -0.426 3.534 3.960 0.000 0.000 0.227 71 G C 1.524 176.550 174.900 0.210 0.000 1.300 71 G CA 0.955 46.173 45.100 0.197 0.000 0.867 71 G HN 0.130 nan 8.290 nan 0.000 0.533 72 K N 1.308 121.806 120.400 0.162 0.000 2.280 72 K HA 0.040 4.360 4.320 0.000 0.000 0.202 72 K C 2.601 179.263 176.600 0.103 0.000 1.047 72 K CA 1.873 58.229 56.287 0.115 0.000 0.942 72 K CB -0.816 31.729 32.500 0.075 0.000 0.739 72 K HN 0.780 nan 8.250 nan 0.000 0.457 73 T N -2.038 112.586 114.554 0.116 0.000 3.144 73 T HA 0.281 4.632 4.350 0.000 0.000 0.249 73 T C 0.806 175.559 174.700 0.089 0.000 1.089 73 T CA -0.223 61.922 62.100 0.075 0.000 0.989 73 T CB -0.132 68.771 68.868 0.058 0.000 0.992 73 T HN -0.089 nan 8.240 nan 0.000 0.540 74 I N 1.959 122.606 120.570 0.128 0.000 2.336 74 I HA 0.449 4.619 4.170 0.000 0.000 0.292 74 I C 0.027 176.156 176.117 0.021 0.000 0.991 74 I CA -0.967 60.378 61.300 0.075 0.000 1.227 74 I CB 1.305 39.381 38.000 0.125 0.000 1.366 74 I HN -0.074 nan 8.210 nan 0.000 0.466 75 R N 7.010 127.490 120.500 -0.032 0.000 2.473 75 R HA 0.612 4.953 4.340 0.000 0.000 0.303 75 R C -1.257 175.006 176.300 -0.062 0.000 1.002 75 R CA -0.643 55.457 56.100 -0.000 0.000 0.884 75 R CB 2.009 32.333 30.300 0.041 0.000 1.173 75 R HN 0.521 nan 8.270 nan 0.000 0.464 76 I N 1.468 121.959 120.570 -0.131 0.000 2.441 76 I HA 0.367 4.537 4.170 0.000 0.000 0.295 76 I C 1.149 177.239 176.117 -0.046 0.000 0.994 76 I CA -0.455 60.742 61.300 -0.172 0.000 1.144 76 I CB 1.998 39.768 38.000 -0.384 0.000 1.314 76 I HN 0.635 nan 8.210 nan 0.000 0.445 77 G N 3.705 112.489 108.800 -0.027 0.000 2.486 77 G HA2 0.152 4.112 3.960 0.000 0.000 0.272 77 G HA3 0.152 4.112 3.960 0.000 0.000 0.272 77 G C -0.545 174.314 174.900 -0.068 0.000 1.426 77 G CA -0.366 44.734 45.100 0.000 0.000 1.058 77 G HN 0.541 nan 8.290 nan 0.000 0.531 78 D N -0.693 119.635 120.400 -0.121 0.000 2.294 78 D HA 0.303 4.944 4.640 0.000 0.000 0.250 78 D C 0.118 176.199 176.300 -0.364 0.000 1.058 78 D CA -0.235 53.594 54.000 -0.285 0.000 0.950 78 D CB 0.536 41.112 40.800 -0.375 0.000 1.158 78 D HN 0.462 nan 8.370 nan 0.000 0.453 79 H N -1.063 117.904 119.070 -0.172 0.000 2.713 79 H HA -0.146 4.410 4.556 0.000 0.000 0.311 79 H C -0.464 174.823 175.328 -0.069 0.000 1.175 79 H CA 0.791 56.742 56.048 -0.162 0.000 1.143 79 H CB -2.212 27.384 29.762 -0.276 0.000 1.434 79 H HN 0.138 nan 8.280 nan 0.000 0.418 80 T N 1.052 115.624 114.554 0.030 0.000 2.807 80 T HA 0.447 4.797 4.350 0.000 0.000 0.279 80 T C -0.216 174.547 174.700 0.104 0.000 0.993 80 T CA -0.592 61.544 62.100 0.060 0.000 0.970 80 T CB 1.216 70.073 68.868 -0.018 0.000 0.950 80 T HN 0.262 nan 8.240 nan 0.000 0.441 81 F N 4.861 124.809 119.950 -0.003 0.000 2.402 81 F HA 0.652 5.179 4.527 0.000 0.000 0.355 81 F C -0.978 174.829 175.800 0.011 0.000 1.123 81 F CA -1.133 56.864 58.000 -0.005 0.000 1.021 81 F CB 0.512 39.514 39.000 0.003 0.000 1.160 81 F HN 0.429 nan 8.300 nan 0.000 0.451 82 I N 6.300 126.524 120.570 -0.576 0.000 2.339 82 I HA 0.226 4.397 4.170 0.000 0.000 0.290 82 I C 0.104 175.793 176.117 -0.713 0.000 0.994 82 I CA -0.718 60.315 61.300 -0.444 0.000 1.191 82 I CB 1.073 38.909 38.000 -0.274 0.000 1.343 82 I HN 0.604 nan 8.210 nan 0.000 0.458 86 V N 0.795 120.729 119.914 0.034 0.000 2.775 86 V HA 0.468 4.588 4.120 0.000 0.000 0.299 86 V C 0.642 176.638 176.094 -0.162 0.000 1.062 86 V CA -0.107 62.194 62.300 0.002 0.000 1.063 86 V CB 1.513 33.395 31.823 0.099 0.000 0.994 86 V HN -0.075 nan 8.190 nan 0.000 0.483 90 D N 0.673 121.232 120.400 0.265 0.000 2.755 90 D HA 0.175 4.815 4.640 0.000 0.000 0.257 90 D C 1.329 177.820 176.300 0.318 0.000 1.291 90 D CA 0.054 54.223 54.000 0.282 0.000 0.836 90 D CB 0.972 41.930 40.800 0.264 0.000 1.059 90 D HN 0.505 nan 8.370 nan 0.000 0.486 91 G N 0.144 109.119 108.800 0.292 0.000 2.422 91 G HA2 0.051 4.011 3.960 0.000 0.000 0.218 91 G HA3 0.051 4.011 3.960 0.000 0.000 0.218 91 G C 0.723 175.567 174.900 -0.093 0.000 1.146 91 G CA 0.665 45.795 45.100 0.052 0.000 0.769 91 G HN 0.595 nan 8.290 nan 0.000 0.547 92 A N -0.038 122.792 122.820 0.017 0.000 2.294 92 A HA 0.748 5.068 4.320 0.000 0.000 0.330 92 A C -2.626 174.980 177.584 0.037 0.000 1.133 92 A CA -1.546 50.492 52.037 0.002 0.000 0.836 92 A CB 1.153 20.171 19.000 0.030 0.000 1.190 92 A HN 0.088 nan 8.150 nan 0.000 0.492 93 P HA 0.279 nan 4.420 nan 0.000 0.268 93 P C -0.955 176.382 177.300 0.061 0.000 1.205 93 P CA 0.490 63.611 63.100 0.035 0.000 0.771 93 P CB 0.358 32.066 31.700 0.015 0.000 0.858 94 I N 2.313 122.920 120.570 0.061 0.000 2.418 94 I HA 0.266 4.437 4.170 0.000 0.000 0.287 94 I C -0.153 175.979 176.117 0.025 0.000 1.008 94 I CA -0.274 61.064 61.300 0.065 0.000 1.104 94 I CB 1.837 39.866 38.000 0.048 0.000 1.264 94 I HN 0.137 nan 8.210 nan 0.000 0.438 95 T N 7.191 121.767 114.554 0.038 0.000 2.792 95 T HA 0.634 4.985 4.350 0.000 0.000 0.280 95 T C -0.267 174.447 174.700 0.024 0.000 0.990 95 T CA -0.336 61.774 62.100 0.018 0.000 0.960 95 T CB 1.388 70.269 68.868 0.022 0.000 0.939 95 T HN 0.276 nan 8.240 nan 0.000 0.439 96 I N 2.343 122.908 120.570 -0.008 0.000 2.466 96 I HA 0.502 4.672 4.170 0.000 0.000 0.289 96 I C 1.074 177.194 176.117 0.005 0.000 1.026 96 I CA -0.886 60.413 61.300 -0.002 0.000 1.078 96 I CB 1.905 39.866 38.000 -0.064 0.000 1.249 96 I HN 0.728 nan 8.210 nan 0.000 0.429 97 G N 4.261 113.080 108.800 0.033 0.000 2.485 97 G HA2 0.171 4.131 3.960 0.000 0.000 0.260 97 G HA3 0.171 4.131 3.960 0.000 0.000 0.260 97 G C -0.486 174.429 174.900 0.024 0.000 1.459 97 G CA -0.329 44.792 45.100 0.036 0.000 1.060 97 G HN 0.536 nan 8.290 nan 0.000 0.546 98 D N -0.704 119.715 120.400 0.031 0.000 2.283 98 D HA 0.328 4.968 4.640 0.000 0.000 0.248 98 D C 0.228 176.576 176.300 0.080 0.000 1.072 98 D CA -0.118 53.866 54.000 -0.027 0.000 0.929 98 D CB 0.561 41.321 40.800 -0.067 0.000 1.182 98 D HN 0.455 nan 8.370 nan 0.000 0.433 99 H N -1.362 117.775 119.070 0.112 0.000 2.886 99 H HA -0.123 4.433 4.556 0.000 0.000 0.294 99 H C -0.737 174.648 175.328 0.096 0.000 1.246 99 H CA 0.163 56.276 56.048 0.109 0.000 1.142 99 H CB -1.801 28.015 29.762 0.089 0.000 1.358 99 H HN 0.037 nan 8.280 nan 0.000 0.406 100 V N 1.593 121.613 119.914 0.177 0.000 2.481 100 V HA 0.360 4.480 4.120 0.000 0.000 0.286 100 V C 0.964 177.173 176.094 0.191 0.000 1.042 100 V CA -0.561 61.843 62.300 0.173 0.000 0.928 100 V CB 2.519 34.422 31.823 0.133 0.000 0.986 100 V HN 0.164 nan 8.190 nan 0.000 0.462 101 L N 5.964 127.327 121.223 0.233 0.000 2.319 101 L HA 0.596 4.936 4.340 0.000 0.000 0.281 101 L C -0.717 176.377 176.870 0.373 0.000 1.005 101 L CA -0.215 54.792 54.840 0.278 0.000 0.828 101 L CB 1.508 43.641 42.059 0.124 0.000 1.227 101 L HN 0.486 nan 8.230 nan 0.000 0.415 102 I N 2.692 123.446 120.570 0.307 0.000 2.382 102 I HA 0.369 4.539 4.170 0.000 0.000 0.286 102 I C 0.884 177.155 176.117 0.256 0.000 1.002 102 I CA -0.403 61.062 61.300 0.275 0.000 1.135 102 I CB 1.875 39.999 38.000 0.207 0.000 1.288 102 I HN 0.605 nan 8.210 nan 0.000 0.448 103 G N 6.726 115.691 108.800 0.276 0.000 2.651 103 G HA2 0.371 4.332 3.960 0.000 0.000 0.260 103 G HA3 0.371 4.332 3.960 0.000 0.000 0.260 103 G C -2.743 172.258 174.900 0.168 0.000 1.216 103 G CA -0.958 44.290 45.100 0.247 0.000 0.913 103 G HN 0.293 nan 8.290 nan 0.000 0.535 104 P HA 0.240 nan 4.420 nan 0.000 0.275 104 P C 0.189 177.544 177.300 0.092 0.000 1.228 104 P CA 0.172 63.339 63.100 0.112 0.000 0.786 104 P CB 1.257 33.023 31.700 0.109 0.000 0.927 105 S N -1.385 114.364 115.700 0.083 0.000 3.382 105 S HA -0.137 4.333 4.470 0.000 0.000 0.293 105 S C 0.504 175.140 174.600 0.060 0.000 1.262 105 S CA 1.151 59.393 58.200 0.070 0.000 0.969 105 S CB -2.540 60.696 63.200 0.060 0.000 1.136 105 S HN 0.629 nan 8.310 nan 0.000 0.635 106 T N 3.403 118.006 114.554 0.080 0.000 2.918 106 T HA 0.352 4.702 4.350 0.000 0.000 0.302 106 T C 0.219 174.968 174.700 0.081 0.000 1.045 106 T CA -0.055 62.087 62.100 0.071 0.000 1.114 106 T CB 0.519 69.468 68.868 0.136 0.000 0.965 106 T HN 0.223 nan 8.240 nan 0.000 0.540 107 Q N 2.044 121.809 119.800 -0.058 0.000 2.353 107 Q HA 0.440 4.781 4.340 0.000 0.000 0.268 107 Q C -1.319 174.467 176.000 -0.356 0.000 1.045 107 Q CA -0.392 55.291 55.803 -0.200 0.000 0.811 107 Q CB 2.139 30.579 28.738 -0.497 0.000 1.305 107 Q HN 0.620 nan 8.270 nan 0.000 0.447 108 F N 2.183 121.915 119.950 -0.363 0.000 2.445 108 F HA 0.359 4.887 4.527 0.000 0.000 0.348 108 F C -0.855 174.882 175.800 -0.105 0.000 1.125 108 F CA -0.906 56.956 58.000 -0.230 0.000 0.983 108 F CB 1.159 40.128 39.000 -0.051 0.000 1.198 108 F HN 0.375 nan 8.300 nan 0.000 0.436 109 Y N 1.302 121.666 120.300 0.107 0.000 2.402 109 Y HA 0.223 4.774 4.550 0.000 0.000 0.332 109 Y C 1.255 177.198 175.900 0.072 0.000 0.960 109 Y CA -1.838 56.307 58.100 0.075 0.000 1.228 109 Y CB 1.035 39.508 38.460 0.020 0.000 1.120 109 Y HN 0.613 nan 8.280 nan 0.000 0.491 110 T N -1.389 113.311 114.554 0.243 0.000 3.081 110 T HA 0.386 4.736 4.350 0.000 0.000 0.255 110 T C 0.826 175.600 174.700 0.123 0.000 1.113 110 T CA 0.292 62.490 62.100 0.163 0.000 1.082 110 T CB 0.020 68.977 68.868 0.149 0.000 0.939 110 T HN 0.517 nan 8.240 nan 0.000 0.506 111 A N 0.628 123.519 122.820 0.118 0.000 2.310 111 A HA 0.748 5.068 4.320 0.000 0.000 0.299 111 A C 0.150 177.677 177.584 -0.094 0.000 1.147 111 A CA -0.591 51.460 52.037 0.023 0.000 0.818 111 A CB 1.125 20.135 19.000 0.017 0.000 1.096 111 A HN 0.336 nan 8.150 nan 0.000 0.495 112 S N -0.317 115.270 115.700 -0.189 0.000 2.638 112 S HA 0.705 5.175 4.470 0.000 0.000 0.274 112 S C -1.228 173.124 174.600 -0.414 0.000 1.157 112 S CA -0.696 57.343 58.200 -0.267 0.000 0.826 112 S CB 0.947 64.103 63.200 -0.072 0.000 1.139 112 S HN 0.797 nan 8.310 nan 0.000 0.474 113 H N 0.122 119.215 119.070 0.038 0.000 2.855 113 H HA 0.478 5.034 4.556 0.000 0.000 0.363 113 H C -0.217 175.142 175.328 0.052 0.000 1.185 113 H CA -0.592 55.485 56.048 0.049 0.000 1.174 113 H CB 1.436 31.214 29.762 0.028 0.000 1.857 113 H HN 0.541 nan 8.280 nan 0.000 0.565 114 S N 0.128 115.950 115.700 0.202 0.000 2.572 114 S HA 0.072 4.542 4.470 0.000 0.000 0.279 114 S C 1.570 176.237 174.600 0.112 0.000 1.341 114 S CA -0.561 57.714 58.200 0.126 0.000 1.043 114 S CB 0.161 63.424 63.200 0.105 0.000 0.887 114 S HN 0.478 nan 8.310 nan 0.000 0.516 115 L N 1.776 123.049 121.223 0.083 0.000 2.291 115 L HA 0.040 4.380 4.340 0.000 0.000 0.214 115 L C 0.909 177.829 176.870 0.083 0.000 1.120 115 L CA 0.522 55.408 54.840 0.076 0.000 0.799 115 L CB -0.206 41.888 42.059 0.058 0.000 0.925 115 L HN 0.636 nan 8.230 nan 0.000 0.446 116 D N -0.348 120.090 120.400 0.063 0.000 2.325 116 D HA -0.073 4.567 4.640 0.000 0.000 0.251 116 D C 0.958 177.267 176.300 0.015 0.000 1.196 116 D CA -0.286 53.734 54.000 0.033 0.000 0.866 116 D CB 0.993 41.785 40.800 -0.014 0.000 1.101 116 D HN 0.232 nan 8.370 nan 0.000 0.476 117 Y N 3.940 124.249 120.300 0.014 0.000 2.352 117 Y HA -0.028 4.522 4.550 0.000 0.000 0.292 117 Y C 1.763 177.666 175.900 0.005 0.000 1.136 117 Y CA 0.845 58.950 58.100 0.007 0.000 1.227 117 Y CB -0.265 38.196 38.460 0.002 0.000 0.991 117 Y HN 0.278 nan 8.280 nan 0.000 0.545 118 R N 0.663 120.655 120.500 -0.847 0.000 2.241 118 R HA 0.011 4.351 4.340 0.000 0.000 0.224 118 R C 1.153 177.315 176.300 -0.229 0.000 1.101 118 R CA 1.147 56.893 56.100 -0.590 0.000 0.995 118 R CB -0.189 29.757 30.300 -0.591 0.000 0.870 118 R HN 0.399 nan 8.270 nan 0.000 0.463 119 R N -0.017 120.397 120.500 -0.143 0.000 2.586 119 R HA 0.202 4.543 4.340 0.000 0.000 0.306 119 R C 0.862 177.153 176.300 -0.016 0.000 1.079 119 R CA -0.018 56.041 56.100 -0.069 0.000 1.083 119 R CB 0.517 30.802 30.300 -0.025 0.000 1.306 119 R HN 0.056 nan 8.270 nan 0.000 0.567 120 R N -0.390 120.110 120.500 0.000 0.000 2.521 120 R HA 0.100 4.441 4.340 0.000 0.000 0.289 120 R C 1.176 177.529 176.300 0.088 0.000 0.936 120 R CA -0.030 56.091 56.100 0.036 0.000 1.089 120 R CB 0.664 30.982 30.300 0.029 0.000 1.348 120 R HN 0.233 nan 8.270 nan 0.000 0.536 121 Q N 0.288 120.119 119.800 0.051 0.000 2.167 121 Q HA -0.009 4.331 4.340 0.000 0.000 0.202 121 Q C 1.339 177.315 176.000 -0.041 0.000 0.970 121 Q CA 1.496 57.327 55.803 0.046 0.000 0.855 121 Q CB 0.173 28.919 28.738 0.015 0.000 0.911 121 Q HN 0.163 nan 8.270 nan 0.000 0.438 122 A N -0.673 122.103 122.820 -0.074 0.000 2.460 122 A HA 0.075 4.395 4.320 0.000 0.000 0.258 122 A C -0.699 176.841 177.584 -0.074 0.000 1.300 122 A CA -0.515 51.412 52.037 -0.183 0.000 0.913 122 A CB -0.226 18.676 19.000 -0.163 0.000 1.031 122 A HN 0.481 nan 8.150 nan 0.000 0.512 123 W N -0.111 121.126 121.300 -0.106 0.000 4.706 123 W HA -0.170 4.490 4.660 0.000 0.000 0.366 123 W C -0.293 176.180 176.519 -0.078 0.000 1.382 123 W CA 0.372 57.651 57.345 -0.109 0.000 0.832 123 W CB -2.543 26.874 29.460 -0.072 0.000 2.504 123 W HN 0.527 nan 8.180 nan 0.000 1.403 124 E N -0.072 120.183 120.200 0.093 0.000 2.452 124 E HA 0.344 4.695 4.350 0.000 0.000 0.261 124 E C 0.851 177.576 176.600 0.209 0.000 0.987 124 E CA 0.972 57.371 56.400 -0.001 0.000 0.926 124 E CB 0.463 30.071 29.700 -0.154 0.000 0.934 124 E HN -0.009 nan 8.360 nan 0.000 0.452 125 T N 3.040 117.656 114.554 0.103 0.000 2.909 125 T HA 0.534 4.884 4.350 0.000 0.000 0.299 125 T C -0.696 174.094 174.700 0.150 0.000 1.073 125 T CA -0.740 61.434 62.100 0.123 0.000 0.999 125 T CB 0.932 69.850 68.868 0.082 0.000 1.098 125 T HN 0.178 nan 8.240 nan 0.000 0.477 126 I N 1.625 122.263 120.570 0.112 0.000 2.436 126 I HA 0.431 4.601 4.170 0.000 0.000 0.289 126 I C -0.499 175.688 176.117 0.116 0.000 1.010 126 I CA -0.636 60.724 61.300 0.099 0.000 1.098 126 I CB 1.475 39.466 38.000 -0.015 0.000 1.266 126 I HN 0.707 nan 8.210 nan 0.000 0.434 127 C N 6.037 125.428 119.300 0.153 0.000 2.345 127 C HA 0.589 5.049 4.460 0.000 0.000 0.323 127 C C 0.243 175.267 174.990 0.056 0.000 1.276 127 C CA -0.864 58.218 59.018 0.107 0.000 1.543 127 C CB 1.033 28.840 27.740 0.111 0.000 2.211 127 C HN 0.677 nan 8.230 nan 0.000 0.493 128 K N 3.097 123.529 120.400 0.052 0.000 2.375 128 K HA 0.589 4.909 4.320 0.000 0.000 0.249 128 K C -2.886 173.744 176.600 0.050 0.000 0.942 128 K CA -1.435 54.875 56.287 0.038 0.000 0.806 128 K CB 1.851 34.368 32.500 0.029 0.000 1.227 128 K HN 0.298 nan 8.250 nan 0.000 0.430 129 P HA 0.215 nan 4.420 nan 0.000 0.274 129 P C -0.707 176.635 177.300 0.071 0.000 1.237 129 P CA -0.246 62.887 63.100 0.055 0.000 0.793 129 P CB 0.600 32.322 31.700 0.037 0.000 0.977 130 I N 0.572 121.204 120.570 0.103 0.000 2.493 130 I HA 0.397 4.567 4.170 0.000 0.000 0.298 130 I C -0.612 175.580 176.117 0.124 0.000 0.998 130 I CA -0.961 60.415 61.300 0.126 0.000 1.137 130 I CB 2.042 40.172 38.000 0.217 0.000 1.310 130 I HN -0.062 nan 8.210 nan 0.000 0.445 131 V N 6.599 126.576 119.914 0.106 0.000 2.482 131 V HA 0.408 4.528 4.120 0.000 0.000 0.295 131 V C -0.482 175.674 176.094 0.103 0.000 1.026 131 V CA -0.548 61.806 62.300 0.091 0.000 0.856 131 V CB 1.935 33.792 31.823 0.057 0.000 1.001 131 V HN 0.363 nan 8.190 nan 0.000 0.424 132 I N 3.948 124.593 120.570 0.124 0.000 2.339 132 I HA 0.492 4.663 4.170 0.000 0.000 0.290 132 I C 0.584 176.754 176.117 0.089 0.000 0.994 132 I CA -0.468 60.906 61.300 0.123 0.000 1.191 132 I CB 1.315 39.424 38.000 0.182 0.000 1.343 132 I HN 0.656 nan 8.210 nan 0.000 0.458 133 E N 3.700 123.948 120.200 0.079 0.000 2.322 133 E HA 0.168 4.518 4.350 0.000 0.000 0.257 133 E C -0.622 176.030 176.600 0.086 0.000 1.155 133 E CA -0.788 55.654 56.400 0.070 0.000 0.936 133 E CB 0.877 30.612 29.700 0.058 0.000 1.130 133 E HN 0.415 nan 8.360 nan 0.000 0.465 134 D N 1.521 121.974 120.400 0.087 0.000 2.449 134 D HA -0.047 4.594 4.640 0.000 0.000 0.236 134 D C -0.181 176.197 176.300 0.129 0.000 1.149 134 D CA 0.721 54.791 54.000 0.117 0.000 0.878 134 D CB 0.237 41.111 40.800 0.123 0.000 1.198 134 D HN 0.382 nan 8.370 nan 0.000 0.446 135 D N -0.610 119.893 120.400 0.171 0.000 2.870 135 D HA -0.157 4.484 4.640 0.000 0.000 0.228 135 D C -0.577 175.812 176.300 0.148 0.000 1.147 135 D CA 0.402 54.492 54.000 0.150 0.000 0.757 135 D CB -1.042 39.813 40.800 0.092 0.000 1.091 135 D HN 0.054 nan 8.370 nan 0.000 0.429 136 V N 0.461 120.474 119.914 0.167 0.000 2.567 136 V HA 0.398 4.518 4.120 0.000 0.000 0.289 136 V C 0.224 176.488 176.094 0.284 0.000 1.049 136 V CA -0.578 61.833 62.300 0.186 0.000 0.969 136 V CB 1.794 33.706 31.823 0.150 0.000 0.995 136 V HN 0.231 nan 8.190 nan 0.000 0.471 137 W N 6.811 128.148 121.300 0.062 0.000 2.417 137 W HA 0.692 5.352 4.660 0.000 0.000 0.315 137 W C -1.071 175.483 176.519 0.057 0.000 1.045 137 W CA -1.732 55.653 57.345 0.066 0.000 1.221 137 W CB 0.939 30.430 29.460 0.051 0.000 1.309 137 W HN 0.358 nan 8.180 nan 0.000 0.453 138 I N 6.646 127.361 120.570 0.243 0.000 2.389 138 I HA 0.397 4.567 4.170 0.000 0.000 0.288 138 I C 1.140 177.239 176.117 -0.031 0.000 0.999 138 I CA -0.881 60.414 61.300 -0.008 0.000 1.129 138 I CB 1.302 39.356 38.000 0.089 0.000 1.288 138 I HN 0.591 nan 8.210 nan 0.000 0.444 139 G N 3.894 112.558 108.800 -0.228 0.000 2.683 139 G HA2 0.410 4.370 3.960 0.000 0.000 0.260 139 G HA3 0.410 4.370 3.960 0.000 0.000 0.260 139 G C 0.275 175.187 174.900 0.020 0.000 1.238 139 G CA -0.269 44.755 45.100 -0.127 0.000 0.934 139 G HN 0.720 nan 8.290 nan 0.000 0.534 140 G N -1.739 107.093 108.800 0.054 0.000 2.537 140 G HA2 0.336 4.296 3.960 0.000 0.000 0.273 140 G HA3 0.336 4.296 3.960 0.000 0.000 0.273 140 G C 0.523 175.436 174.900 0.022 0.000 1.189 140 G CA 0.254 45.394 45.100 0.067 0.000 0.881 140 G HN 0.975 nan 8.290 nan 0.000 0.535 141 N N -1.637 117.079 118.700 0.028 0.000 2.708 141 N HA -0.197 4.544 4.740 0.000 0.000 0.249 141 N C 0.026 175.519 175.510 -0.028 0.000 1.097 141 N CA 0.806 53.860 53.050 0.007 0.000 0.710 141 N CB -1.012 37.481 38.487 0.010 0.000 1.032 141 N HN 0.345 nan 8.380 nan 0.000 0.551 142 V N 0.200 120.084 119.914 -0.050 0.000 2.607 142 V HA 0.421 4.541 4.120 0.000 0.000 0.289 142 V C 0.718 176.709 176.094 -0.172 0.000 1.053 142 V CA -0.660 61.576 62.300 -0.106 0.000 0.996 142 V CB 1.876 33.622 31.823 -0.127 0.000 0.995 142 V HN 0.003 nan 8.190 nan 0.000 0.476 143 V N 5.899 125.694 119.914 -0.198 0.000 2.398 143 V HA 0.488 4.608 4.120 0.000 0.000 0.286 143 V C -0.164 175.723 176.094 -0.345 0.000 1.026 143 V CA -0.374 61.743 62.300 -0.306 0.000 0.868 143 V CB 1.624 33.343 31.823 -0.173 0.000 0.982 143 V HN 0.622 nan 8.190 nan 0.000 0.443 144 I N 4.802 125.061 120.570 -0.519 0.000 2.382 144 I HA 0.398 4.568 4.170 0.000 0.000 0.286 144 I C 0.112 176.039 176.117 -0.317 0.000 1.002 144 I CA -0.262 60.760 61.300 -0.463 0.000 1.135 144 I CB 1.614 39.144 38.000 -0.785 0.000 1.288 144 I HN 0.637 nan 8.210 nan 0.000 0.448 145 N N 4.093 122.704 118.700 -0.148 0.000 2.448 145 N HA 0.255 4.995 4.740 0.000 0.000 0.274 145 N C -0.467 175.044 175.510 0.002 0.000 1.239 145 N CA -0.728 52.309 53.050 -0.021 0.000 0.982 145 N CB 0.617 39.120 38.487 0.027 0.000 1.199 145 N HN 0.558 nan 8.380 nan 0.000 0.576 146 Q N -0.470 119.358 119.800 0.047 0.000 2.454 146 Q HA 0.219 4.560 4.340 0.000 0.000 0.247 146 Q C 0.513 176.532 176.000 0.030 0.000 1.028 146 Q CA -0.032 55.802 55.803 0.052 0.000 0.910 146 Q CB 0.314 29.086 28.738 0.056 0.000 1.276 146 Q HN 0.765 nan 8.270 nan 0.000 0.489 147 G N 0.396 109.218 108.800 0.036 0.000 2.203 147 G HA2 -0.245 3.716 3.960 0.000 0.000 0.263 147 G HA3 -0.245 3.716 3.960 0.000 0.000 0.263 147 G C -0.176 174.734 174.900 0.017 0.000 1.012 147 G CA 0.233 45.348 45.100 0.025 0.000 0.749 147 G HN 0.502 nan 8.290 nan 0.000 0.512 148 V N 0.336 120.259 119.914 0.015 0.000 2.472 148 V HA 0.686 4.807 4.120 0.000 0.000 0.290 148 V C 0.507 176.609 176.094 0.013 0.000 1.037 148 V CA -0.053 62.247 62.300 0.000 0.000 0.908 148 V CB 1.974 33.778 31.823 -0.031 0.000 0.985 148 V HN 0.276 nan 8.190 nan 0.000 0.454 149 T N 6.021 120.581 114.554 0.010 0.000 2.791 149 T HA 0.553 4.903 4.350 0.000 0.000 0.288 149 T C -0.245 174.463 174.700 0.014 0.000 0.999 149 T CA -0.155 61.958 62.100 0.021 0.000 0.952 149 T CB 0.692 69.573 68.868 0.021 0.000 0.938 149 T HN 0.360 nan 8.240 nan 0.000 0.444 150 I N 3.174 123.758 120.570 0.024 0.000 2.304 150 I HA 0.339 4.509 4.170 0.000 0.000 0.291 150 I C 1.286 177.423 176.117 0.033 0.000 1.018 150 I CA -0.600 60.712 61.300 0.019 0.000 1.260 150 I CB 0.912 38.922 38.000 0.016 0.000 1.390 150 I HN 0.667 nan 8.210 nan 0.000 0.475 151 G N 4.767 113.582 108.800 0.025 0.000 2.491 151 G HA2 0.393 4.353 3.960 0.000 0.000 0.242 151 G HA3 0.393 4.353 3.960 0.000 0.000 0.242 151 G C 0.315 175.239 174.900 0.041 0.000 1.266 151 G CA -0.405 44.713 45.100 0.029 0.000 0.844 151 G HN 0.811 nan 8.290 nan 0.000 0.571 152 A N 1.765 124.612 122.820 0.045 0.000 2.561 152 A HA 0.380 4.700 4.320 0.000 0.000 0.234 152 A C 1.365 178.983 177.584 0.057 0.000 1.055 152 A CA 0.537 52.608 52.037 0.056 0.000 0.756 152 A CB -0.147 18.885 19.000 0.053 0.000 0.986 152 A HN 1.146 nan 8.150 nan 0.000 0.505 153 R N 0.019 120.562 120.500 0.072 0.000 3.875 153 R HA -0.140 4.200 4.340 0.000 0.000 0.321 153 R C 0.131 176.474 176.300 0.072 0.000 1.196 153 R CA 0.861 57.004 56.100 0.072 0.000 0.868 153 R CB -2.507 27.824 30.300 0.051 0.000 1.333 153 R HN 0.620 nan 8.270 nan 0.000 0.522 154 S N -0.551 115.191 115.700 0.070 0.000 2.730 154 S HA 0.718 5.188 4.470 0.000 0.000 0.284 154 S C 0.119 174.757 174.600 0.063 0.000 1.153 154 S CA -0.660 57.570 58.200 0.050 0.000 0.995 154 S CB 2.399 65.614 63.200 0.025 0.000 1.058 154 S HN 0.087 nan 8.310 nan 0.000 0.552 155 V N 1.454 121.371 119.914 0.005 0.000 2.841 155 V HA 0.476 4.597 4.120 0.000 0.000 0.310 155 V C -0.985 175.008 176.094 -0.168 0.000 1.090 155 V CA -0.711 61.544 62.300 -0.076 0.000 0.930 155 V CB 2.035 33.800 31.823 -0.097 0.000 1.014 155 V HN 0.629 nan 8.190 nan 0.000 0.425 156 V N 3.257 123.021 119.914 -0.249 0.000 2.357 156 V HA 0.670 4.790 4.120 0.000 0.000 0.284 156 V C 0.700 176.606 176.094 -0.314 0.000 1.018 156 V CA -0.672 61.492 62.300 -0.227 0.000 0.841 156 V CB 1.441 33.166 31.823 -0.163 0.000 0.991 156 V HN 1.075 nan 8.190 nan 0.000 0.437 157 A N 4.273 126.944 122.820 -0.250 0.000 2.587 157 A HA 0.511 4.831 4.320 0.000 0.000 0.233 157 A C 1.016 178.490 177.584 -0.183 0.000 1.049 157 A CA 0.543 52.443 52.037 -0.227 0.000 0.754 157 A CB 0.050 18.962 19.000 -0.146 0.000 0.977 157 A HN 1.572 nan 8.150 nan 0.000 0.509 158 A N 1.989 124.715 122.820 -0.157 0.000 2.561 158 A HA 0.346 4.667 4.320 0.000 0.000 0.234 158 A C 1.116 178.659 177.584 -0.068 0.000 1.055 158 A CA 0.866 52.848 52.037 -0.091 0.000 0.756 158 A CB -0.469 18.503 19.000 -0.047 0.000 0.986 158 A HN 1.977 nan 8.150 nan 0.000 0.505 159 N N -0.399 118.270 118.700 -0.053 0.000 2.800 159 N HA -0.161 4.579 4.740 0.000 0.000 0.250 159 N C -0.088 175.389 175.510 -0.055 0.000 1.078 159 N CA 1.248 54.272 53.050 -0.043 0.000 0.804 159 N CB -1.579 36.891 38.487 -0.028 0.000 1.135 159 N HN 0.686 nan 8.380 nan 0.000 0.565 160 S N -0.797 114.857 115.700 -0.077 0.000 2.617 160 S HA 0.584 5.055 4.470 0.000 0.000 0.269 160 S C 0.149 174.698 174.600 -0.086 0.000 1.292 160 S CA -0.513 57.639 58.200 -0.079 0.000 1.010 160 S CB 2.185 65.328 63.200 -0.096 0.000 0.944 160 S HN 0.120 nan 8.310 nan 0.000 0.536 161 V N 2.432 122.302 119.914 -0.073 0.000 2.444 161 V HA 0.361 4.481 4.120 0.000 0.000 0.294 161 V C -0.561 175.486 176.094 -0.078 0.000 1.022 161 V CA -0.679 61.575 62.300 -0.077 0.000 0.850 161 V CB 1.711 33.511 31.823 -0.039 0.000 0.992 161 V HN 0.653 nan 8.190 nan 0.000 0.426 162 V N 5.246 125.096 119.914 -0.106 0.000 2.333 162 V HA 0.373 4.493 4.120 0.000 0.000 0.274 162 V C 0.585 176.637 176.094 -0.071 0.000 1.028 162 V CA -0.320 61.923 62.300 -0.094 0.000 0.851 162 V CB 1.298 33.044 31.823 -0.127 0.000 1.000 162 V HN 0.884 nan 8.190 nan 0.000 0.456 163 N N 3.129 121.803 118.700 -0.043 0.000 2.294 163 N HA 0.092 4.832 4.740 0.000 0.000 0.186 163 N C 0.364 175.862 175.510 -0.020 0.000 1.107 163 N CA 0.176 53.211 53.050 -0.024 0.000 0.884 163 N CB 0.688 39.168 38.487 -0.012 0.000 1.030 163 N HN 0.873 nan 8.380 nan 0.000 0.482 164 Q N -0.415 119.370 119.800 -0.025 0.000 2.456 164 Q HA 0.402 4.743 4.340 0.000 0.000 0.284 164 Q C -1.560 174.427 176.000 -0.022 0.000 1.061 164 Q CA -0.924 54.868 55.803 -0.018 0.000 0.799 164 Q CB 1.124 29.855 28.738 -0.012 0.000 1.445 164 Q HN -0.191 nan 8.270 nan 0.000 0.411 165 D N 0.821 121.213 120.400 -0.014 0.000 2.601 165 D HA 0.042 4.682 4.640 0.000 0.000 0.229 165 D C -0.625 175.666 176.300 -0.015 0.000 1.140 165 D CA 0.442 54.435 54.000 -0.011 0.000 0.862 165 D CB 0.627 41.426 40.800 -0.003 0.000 1.192 165 D HN 0.271 nan 8.370 nan 0.000 0.480 166 V N 4.641 124.546 119.914 -0.015 0.000 2.370 166 V HA 0.263 4.383 4.120 0.000 0.000 0.283 166 V C -1.986 174.105 176.094 -0.005 0.000 1.023 166 V CA -1.610 60.681 62.300 -0.016 0.000 0.857 166 V CB 1.667 33.475 31.823 -0.025 0.000 0.985 166 V HN 0.437 nan 8.190 nan 0.000 0.443 167 P HA 0.261 nan 4.420 nan 0.000 0.270 167 P C -2.707 174.597 177.300 0.008 0.000 1.223 167 P CA -1.339 61.763 63.100 0.003 0.000 0.785 167 P CB -0.038 31.662 31.700 0.000 0.000 0.923 168 P HA 0.080 nan 4.420 nan 0.000 0.276 168 P C -0.383 176.929 177.300 0.019 0.000 1.244 168 P CA 0.204 63.317 63.100 0.021 0.000 0.801 168 P CB 0.165 31.878 31.700 0.023 0.000 1.006 169 D N -1.592 118.824 120.400 0.026 0.000 2.772 169 D HA -0.114 4.526 4.640 0.000 0.000 0.233 169 D C -0.580 175.730 176.300 0.018 0.000 1.143 169 D CA 1.232 55.246 54.000 0.025 0.000 0.700 169 D CB -1.632 39.180 40.800 0.020 0.000 1.076 169 D HN 0.349 nan 8.370 nan 0.000 0.430 170 T N 0.363 114.926 114.554 0.014 0.000 2.906 170 T HA 0.584 4.934 4.350 0.000 0.000 0.295 170 T C -0.395 174.301 174.700 -0.006 0.000 1.061 170 T CA -0.690 61.412 62.100 0.003 0.000 1.000 170 T CB 2.585 71.451 68.868 -0.003 0.000 1.103 170 T HN 0.096 nan 8.240 nan 0.000 0.486 171 L N 3.996 125.209 121.223 -0.017 0.000 2.313 171 L HA 0.825 5.165 4.340 0.000 0.000 0.283 171 L C -0.677 176.165 176.870 -0.047 0.000 1.013 171 L CA -0.566 54.251 54.840 -0.039 0.000 0.816 171 L CB 1.074 43.111 42.059 -0.037 0.000 1.236 171 L HN 0.566 nan 8.230 nan 0.000 0.419 172 V N 1.840 121.714 119.914 -0.066 0.000 3.001 172 V HA 1.117 5.237 4.120 0.000 0.000 0.314 172 V C -0.227 175.817 176.094 -0.082 0.000 1.099 172 V CA 0.087 62.350 62.300 -0.062 0.000 0.989 172 V CB 1.339 33.129 31.823 -0.055 0.000 1.040 172 V HN 1.009 nan 8.190 nan 0.000 0.434 173 G N -0.376 108.383 108.800 -0.069 0.000 2.646 173 G HA2 0.871 4.831 3.960 0.000 0.000 0.291 173 G HA3 0.871 4.831 3.960 0.000 0.000 0.291 173 G C -0.158 174.708 174.900 -0.057 0.000 1.445 173 G CA 0.129 45.185 45.100 -0.073 0.000 0.814 173 G HN 2.426 nan 8.290 nan 0.000 0.495 174 G N -1.224 107.542 108.800 -0.056 0.000 2.710 174 G HA2 0.372 4.332 3.960 0.000 0.000 0.668 174 G HA3 0.372 4.332 3.960 0.000 0.000 0.668 174 G C -0.412 174.464 174.900 -0.040 0.000 1.320 174 G CA -0.014 45.061 45.100 -0.042 0.000 0.860 174 G HN 1.493 nan 8.290 nan 0.000 0.538 175 T N 3.056 117.592 114.554 -0.030 0.000 2.833 175 T HA 0.653 5.004 4.350 0.000 0.000 0.297 175 T C -1.700 172.989 174.700 -0.018 0.000 1.015 175 T CA -0.479 61.606 62.100 -0.025 0.000 0.963 175 T CB 1.701 70.558 68.868 -0.019 0.000 0.955 175 T HN 0.760 nan 8.240 nan 0.000 0.449 176 P HA 0.499 nan 4.420 nan 0.000 0.274 176 P C -0.312 176.970 177.300 -0.031 0.000 1.237 176 P CA -0.669 62.417 63.100 -0.024 0.000 0.793 176 P CB 0.434 32.123 31.700 -0.018 0.000 0.977 177 A N 2.736 125.532 122.820 -0.041 0.000 2.531 177 A HA 0.292 4.612 4.320 0.000 0.000 0.236 177 A C 0.450 178.012 177.584 -0.036 0.000 1.062 177 A CA 0.193 52.203 52.037 -0.046 0.000 0.760 177 A CB -0.127 18.837 19.000 -0.059 0.000 0.995 177 A HN 0.449 nan 8.150 nan 0.000 0.501 178 R N 0.788 121.267 120.500 -0.035 0.000 2.808 178 R HA 0.446 4.786 4.340 0.000 0.000 0.272 178 R C -0.766 175.516 176.300 -0.030 0.000 0.995 178 R CA -0.882 55.201 56.100 -0.028 0.000 0.917 178 R CB 1.229 31.515 30.300 -0.023 0.000 1.217 178 R HN 0.737 nan 8.270 nan 0.000 0.471 179 I N 2.693 123.249 120.570 -0.024 0.000 2.683 179 I HA -0.095 4.075 4.170 0.000 0.000 0.286 179 I C 1.404 177.508 176.117 -0.022 0.000 1.175 179 I CA 0.446 61.733 61.300 -0.022 0.000 1.429 179 I CB 0.462 38.452 38.000 -0.016 0.000 1.371 179 I HN 0.416 nan 8.210 nan 0.000 0.569 180 L N 5.590 126.798 121.223 -0.026 0.000 2.467 180 L HA 0.324 4.665 4.340 0.000 0.000 0.213 180 L C 0.860 177.720 176.870 -0.017 0.000 1.053 180 L CA 0.220 55.046 54.840 -0.024 0.000 0.847 180 L CB 0.265 42.304 42.059 -0.034 0.000 1.075 180 L HN 0.571 nan 8.230 nan 0.000 0.479 181 R N -1.503 118.988 120.500 -0.015 0.000 2.716 181 R HA 0.309 4.649 4.340 0.000 0.000 0.271 181 R C -1.313 174.984 176.300 -0.004 0.000 1.028 181 R CA -0.424 55.671 56.100 -0.008 0.000 0.883 181 R CB 2.039 32.336 30.300 -0.006 0.000 1.250 181 R HN -0.169 nan 8.270 nan 0.000 0.465 182 S N 1.570 117.271 115.700 0.001 0.000 2.480 182 S HA 0.353 4.823 4.470 0.000 0.000 0.286 182 S C 0.508 175.113 174.600 0.009 0.000 1.180 182 S CA -0.592 57.611 58.200 0.004 0.000 1.075 182 S CB 0.743 63.946 63.200 0.004 0.000 0.996 182 S HN 0.535 nan 8.310 nan 0.000 0.487 183 L N 3.537 124.768 121.223 0.013 0.000 2.628 183 L HA 0.298 4.638 4.340 0.000 0.000 0.229 183 L C 1.046 177.927 176.870 0.019 0.000 1.137 183 L CA -0.003 54.850 54.840 0.021 0.000 0.909 183 L CB -0.084 41.993 42.059 0.031 0.000 1.137 183 L HN 0.561 nan 8.230 nan 0.000 0.470 184 K N 0.302 120.711 120.400 0.014 0.000 2.276 184 K HA 0.100 4.420 4.320 0.000 0.000 0.259 184 K C -0.541 176.066 176.600 0.011 0.000 1.001 184 K CA 0.180 56.475 56.287 0.013 0.000 0.927 184 K CB 0.712 33.218 32.500 0.010 0.000 0.969 184 K HN -0.123 nan 8.250 nan 0.000 0.490 185 D N 0.000 120.406 120.400 0.010 0.000 6.856 185 D HA 0.000 4.640 4.640 0.000 0.000 0.175 185 D CA 0.000 54.005 54.000 0.008 0.000 0.868 185 D CB 0.000 40.805 40.800 0.008 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683