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 3la2_1_A DATA FIRST_RESID 25 DATA SEQUENCE VETFERNKTI FFPGDPAERV YFLLKGAVKL SRVYEAGEEI TVALLRENSV DATA SEQUENCE FGVLSLLTGN KSDRFYHAVA FTPVELLSAP IEQVEQALKE NPELSMLMLR DATA SEQUENCE GLSSRILQTE MMIETLAHRD MGSRLVSFLL ILCRDFGVPC ADGITIDLKL DATA SEQUENCE SHQAIAEAIG STRVTVTRLL GDLREKKMIS IHKKKITVHK PVTLSR 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.120 176.094 0.044 0.000 1.182 25 V CA 0.000 62.338 62.300 0.064 0.000 1.235 25 V CB 0.000 31.859 31.823 0.059 0.000 1.184 26 E N 2.114 122.354 120.200 0.065 0.000 2.214 26 E HA 0.729 5.154 4.350 0.126 0.000 0.274 26 E C -0.206 176.371 176.600 -0.039 0.000 0.977 26 E CA -0.756 55.634 56.400 -0.017 0.000 0.827 26 E CB 2.305 32.002 29.700 -0.005 0.000 1.130 26 E HN 0.737 nan 8.360 nan 0.000 0.394 27 T N -0.919 113.527 114.554 -0.180 0.000 2.885 27 T HA 0.641 5.066 4.350 0.126 0.000 0.285 27 T C -0.768 173.706 174.700 -0.376 0.000 1.019 27 T CA -0.752 61.269 62.100 -0.133 0.000 1.010 27 T CB 0.527 69.353 68.868 -0.068 0.000 1.022 27 T HN 0.288 nan 8.240 nan 0.000 0.466 28 F N 0.770 120.726 119.950 0.010 0.000 2.536 28 F HA 0.400 4.978 4.527 0.085 0.000 0.322 28 F C 0.676 176.463 175.800 -0.023 0.000 1.144 28 F CA -0.976 57.018 58.000 -0.010 0.000 0.924 28 F CB 1.890 40.870 39.000 -0.032 0.000 1.181 28 F HN 0.673 nan 8.300 nan 0.000 0.438 29 E N 2.043 122.300 120.200 0.094 0.000 2.459 29 E HA -0.028 4.398 4.350 0.126 0.000 0.264 29 E C 0.323 176.952 176.600 0.048 0.000 1.055 29 E CA -0.113 56.318 56.400 0.051 0.000 0.957 29 E CB 0.626 30.343 29.700 0.029 0.000 0.952 29 E HN 0.477 nan 8.360 nan 0.000 0.448 30 R N 2.032 122.528 120.500 -0.007 0.000 2.538 30 R HA -0.144 4.272 4.340 0.126 0.000 0.282 30 R C -0.142 176.118 176.300 -0.067 0.000 1.009 30 R CA 0.411 56.474 56.100 -0.063 0.000 1.063 30 R CB 0.089 30.326 30.300 -0.105 0.000 0.945 30 R HN 0.586 nan 8.270 nan 0.000 0.414 31 N N 0.795 119.435 118.700 -0.100 0.000 2.965 31 N HA -0.165 4.650 4.740 0.126 0.000 0.232 31 N C -1.129 174.361 175.510 -0.033 0.000 0.913 31 N CA 1.158 54.159 53.050 -0.081 0.000 0.981 31 N CB -0.610 37.834 38.487 -0.071 0.000 1.077 31 N HN 0.555 nan 8.380 nan 0.000 0.589 32 K N 1.343 121.741 120.400 -0.002 0.000 2.270 32 K HA 0.265 4.660 4.320 0.126 0.000 0.276 32 K C 0.269 176.809 176.600 -0.099 0.000 1.023 32 K CA 0.241 56.557 56.287 0.049 0.000 0.955 32 K CB 0.426 33.050 32.500 0.208 0.000 0.975 32 K HN 0.024 nan 8.250 nan 0.000 0.471 33 T N 3.477 117.954 114.554 -0.128 0.000 2.832 33 T HA 0.245 4.670 4.350 0.126 0.000 0.296 33 T C 1.797 176.188 174.700 -0.514 0.000 0.968 33 T CA -0.239 61.610 62.100 -0.418 0.000 1.107 33 T CB 0.470 68.907 68.868 -0.717 0.000 0.916 33 T HN 0.372 nan 8.240 nan 0.000 0.517 34 I N 2.106 122.207 120.570 -0.781 0.000 2.731 34 I HA 0.197 4.442 4.170 0.126 0.000 0.260 34 I C 0.008 175.898 176.117 -0.377 0.000 1.138 34 I CA 0.528 61.322 61.300 -0.843 0.000 1.461 34 I CB 0.274 37.610 38.000 -1.107 0.000 1.128 34 I HN 0.606 nan 8.210 nan 0.000 0.438 35 F N -1.892 117.855 119.950 -0.338 0.000 2.654 35 F HA 0.607 5.209 4.527 0.125 0.000 0.308 35 F C -1.328 174.387 175.800 -0.142 0.000 1.108 35 F CA -1.901 56.005 58.000 -0.157 0.000 0.957 35 F CB 0.364 39.360 39.000 -0.005 0.000 1.309 35 F HN -0.355 nan 8.300 nan 0.000 0.446 36 F N 1.684 121.869 119.950 0.392 0.000 2.425 36 F HA 0.699 5.310 4.527 0.140 0.000 0.331 36 F C -2.240 173.704 175.800 0.240 0.000 1.085 36 F CA -2.720 55.435 58.000 0.259 0.000 1.028 36 F CB 1.442 40.508 39.000 0.110 0.000 1.177 36 F HN 0.215 nan 8.300 nan 0.000 0.487 37 P HA 0.197 nan 4.420 nan 0.000 0.264 37 P C 0.573 177.981 177.300 0.180 0.000 1.193 37 P CA 0.940 64.185 63.100 0.242 0.000 0.763 37 P CB 0.521 32.337 31.700 0.193 0.000 0.810 38 G N 1.883 110.756 108.800 0.121 0.000 2.231 38 G HA2 -0.151 3.884 3.960 0.126 0.000 0.206 38 G HA3 -0.151 3.884 3.960 0.126 0.000 0.206 38 G C -0.306 174.640 174.900 0.078 0.000 0.996 38 G CA -0.450 44.700 45.100 0.084 0.000 0.645 38 G HN 0.493 nan 8.290 nan 0.000 0.498 39 D N 2.381 122.844 120.400 0.106 0.000 2.304 39 D HA 0.501 5.216 4.640 0.126 0.000 0.250 39 D C -2.217 174.089 176.300 0.010 0.000 1.107 39 D CA -1.318 52.737 54.000 0.092 0.000 0.885 39 D CB 1.223 42.122 40.800 0.164 0.000 1.192 39 D HN 0.063 nan 8.370 nan 0.000 0.436 40 P HA 0.032 nan 4.420 nan 0.000 0.265 40 P C -0.583 176.672 177.300 -0.076 0.000 1.187 40 P CA -0.050 63.035 63.100 -0.026 0.000 0.766 40 P CB 0.456 32.153 31.700 -0.006 0.000 0.820 41 A N 2.991 125.742 122.820 -0.115 0.000 3.026 41 A HA 0.031 4.427 4.320 0.126 0.000 0.272 41 A C 1.430 178.937 177.584 -0.128 0.000 1.782 41 A CA 0.205 52.135 52.037 -0.178 0.000 1.451 41 A CB -1.080 17.811 19.000 -0.181 0.000 1.081 41 A HN 0.548 nan 8.150 nan 0.000 0.611 42 E N 1.399 121.536 120.200 -0.104 0.000 2.170 42 E HA 0.039 4.464 4.350 0.126 0.000 0.191 42 E C 0.828 177.354 176.600 -0.122 0.000 0.981 42 E CA 0.990 57.343 56.400 -0.079 0.000 0.830 42 E CB 0.171 29.851 29.700 -0.033 0.000 0.775 42 E HN 0.675 nan 8.360 nan 0.000 0.470 43 R N -0.740 119.646 120.500 -0.190 0.000 2.837 43 R HA 0.551 4.966 4.340 0.126 0.000 0.271 43 R C -1.356 174.657 176.300 -0.479 0.000 0.993 43 R CA -1.008 54.879 56.100 -0.356 0.000 0.931 43 R CB 2.404 32.380 30.300 -0.539 0.000 1.206 43 R HN -0.109 nan 8.270 nan 0.000 0.474 44 V N 1.727 121.346 119.914 -0.490 0.000 2.732 44 V HA 0.488 4.684 4.120 0.126 0.000 0.310 44 V C -1.050 174.651 176.094 -0.654 0.000 1.053 44 V CA -0.653 61.398 62.300 -0.415 0.000 0.957 44 V CB 1.359 33.070 31.823 -0.188 0.000 1.018 44 V HN 0.573 nan 8.190 nan 0.000 0.452 45 Y N 2.151 122.245 120.300 -0.345 0.000 2.536 45 Y HA 0.664 5.275 4.550 0.102 0.000 0.347 45 Y C -0.734 175.043 175.900 -0.205 0.000 1.000 45 Y CA -0.817 57.011 58.100 -0.453 0.000 1.051 45 Y CB 2.122 39.821 38.460 -1.269 0.000 1.259 45 Y HN 0.567 nan 8.280 nan 0.000 0.468 46 F N 3.297 123.268 119.950 0.035 0.000 2.518 46 F HA 0.538 5.204 4.527 0.232 0.000 0.323 46 F C -1.607 174.330 175.800 0.228 0.000 1.129 46 F CA -1.159 56.916 58.000 0.125 0.000 0.920 46 F CB 1.064 40.107 39.000 0.071 0.000 1.160 46 F HN 0.378 nan 8.300 nan 0.000 0.440 47 L N 7.772 128.840 121.223 -0.259 0.000 2.268 47 L HA 0.366 4.782 4.340 0.126 0.000 0.289 47 L C -0.205 176.538 176.870 -0.212 0.000 1.064 47 L CA 0.315 55.113 54.840 -0.069 0.000 0.824 47 L CB 0.520 42.567 42.059 -0.019 0.000 1.202 47 L HN 0.870 nan 8.230 nan 0.000 0.433 48 L N 3.297 124.546 121.223 0.044 0.000 2.068 48 L HA 0.147 4.563 4.340 0.126 0.000 0.204 48 L C 0.948 177.856 176.870 0.063 0.000 1.076 48 L CA 0.776 55.679 54.840 0.106 0.000 0.753 48 L CB -0.219 41.955 42.059 0.191 0.000 0.910 48 L HN 0.557 nan 8.230 nan 0.000 0.439 49 K N -0.507 119.938 120.400 0.074 0.000 2.502 49 K HA 0.504 4.899 4.320 0.126 0.000 0.257 49 K C -0.624 176.020 176.600 0.074 0.000 0.938 49 K CA 0.164 56.492 56.287 0.069 0.000 0.819 49 K CB 2.118 34.661 32.500 0.072 0.000 1.333 49 K HN 0.132 nan 8.250 nan 0.000 0.434 50 G N 0.928 109.778 108.800 0.082 0.000 2.631 50 G HA2 0.143 4.178 3.960 0.126 0.000 0.504 50 G HA3 0.143 4.178 3.960 0.126 0.000 0.504 50 G C -1.375 173.597 174.900 0.120 0.000 1.306 50 G CA -0.429 44.723 45.100 0.086 0.000 0.897 50 G HN 0.823 nan 8.290 nan 0.000 0.520 51 A N -1.164 121.714 122.820 0.096 0.000 2.342 51 A HA 0.856 5.251 4.320 0.126 0.000 0.323 51 A C -0.258 177.313 177.584 -0.023 0.000 1.125 51 A CA -0.193 51.901 52.037 0.095 0.000 0.785 51 A CB 2.083 21.080 19.000 -0.005 0.000 1.221 51 A HN 1.892 nan 8.150 nan 0.000 0.463 52 V N 2.340 122.157 119.914 -0.162 0.000 2.459 52 V HA 0.406 4.602 4.120 0.126 0.000 0.295 52 V C 0.098 175.973 176.094 -0.364 0.000 1.029 52 V CA -0.630 61.462 62.300 -0.346 0.000 0.874 52 V CB 1.706 33.116 31.823 -0.688 0.000 0.985 52 V HN 0.913 nan 8.190 nan 0.000 0.438 53 K N 5.226 125.424 120.400 -0.336 0.000 2.240 53 K HA 0.625 5.021 4.320 0.126 0.000 0.271 53 K C -1.179 175.184 176.600 -0.396 0.000 1.018 53 K CA -0.516 55.568 56.287 -0.338 0.000 0.874 53 K CB 0.864 33.234 32.500 -0.216 0.000 1.098 53 K HN 0.605 nan 8.250 nan 0.000 0.458 54 L N 3.659 124.673 121.223 -0.350 0.000 2.309 54 L HA 0.432 4.847 4.340 0.126 0.000 0.282 54 L C -0.173 176.524 176.870 -0.287 0.000 1.036 54 L CA -0.550 54.102 54.840 -0.313 0.000 0.806 54 L CB 1.640 43.542 42.059 -0.262 0.000 1.220 54 L HN 0.813 nan 8.230 nan 0.000 0.429 55 S N 1.853 117.433 115.700 -0.199 0.000 2.607 55 S HA 0.744 5.289 4.470 0.126 0.000 0.273 55 S C -0.967 173.658 174.600 0.042 0.000 1.148 55 S CA -1.096 57.033 58.200 -0.118 0.000 0.833 55 S CB 2.439 65.635 63.200 -0.005 0.000 1.130 55 S HN 0.579 nan 8.310 nan 0.000 0.470 56 R N 0.573 121.127 120.500 0.091 0.000 2.407 56 R HA 0.747 5.162 4.340 0.126 0.000 0.303 56 R C -1.539 174.800 176.300 0.065 0.000 0.981 56 R CA -0.457 55.762 56.100 0.199 0.000 0.905 56 R CB 1.153 31.565 30.300 0.187 0.000 1.099 56 R HN 0.629 nan 8.270 nan 0.000 0.459 57 V N 5.216 125.116 119.914 -0.022 0.000 2.581 57 V HA 0.471 4.667 4.120 0.126 0.000 0.303 57 V C -0.766 175.200 176.094 -0.214 0.000 1.041 57 V CA -0.621 61.674 62.300 -0.009 0.000 0.907 57 V CB 1.305 33.157 31.823 0.048 0.000 0.994 57 V HN 0.700 nan 8.190 nan 0.000 0.442 58 Y N 0.638 120.979 120.300 0.069 0.000 2.567 58 Y HA 0.300 4.926 4.550 0.126 0.000 0.333 58 Y C 1.491 177.411 175.900 0.034 0.000 1.106 58 Y CA -0.571 57.560 58.100 0.051 0.000 1.157 58 Y CB 1.180 39.666 38.460 0.042 0.000 1.277 58 Y HN 0.725 nan 8.280 nan 0.000 0.490 59 E N 1.015 121.329 120.200 0.191 0.000 2.169 59 E HA -0.289 4.137 4.350 0.126 0.000 0.202 59 E C 1.479 178.129 176.600 0.085 0.000 1.016 59 E CA 1.821 58.281 56.400 0.102 0.000 0.817 59 E CB -0.078 29.674 29.700 0.086 0.000 0.736 59 E HN 0.749 nan 8.360 nan 0.000 0.462 60 A N -0.995 121.888 122.820 0.105 0.000 2.275 60 A HA 0.361 4.756 4.320 0.126 0.000 0.212 60 A C 1.628 179.252 177.584 0.068 0.000 1.201 60 A CA 0.841 52.919 52.037 0.067 0.000 0.843 60 A CB 0.087 19.117 19.000 0.050 0.000 0.873 60 A HN 0.484 nan 8.150 nan 0.000 0.492 61 G N -0.546 108.311 108.800 0.095 0.000 2.213 61 G HA2 -0.208 3.828 3.960 0.126 0.000 0.226 61 G HA3 -0.208 3.828 3.960 0.126 0.000 0.226 61 G C -0.090 174.877 174.900 0.112 0.000 0.992 61 G CA 0.100 45.251 45.100 0.085 0.000 0.632 61 G HN 0.549 nan 8.290 nan 0.000 0.511 62 E N 1.474 121.752 120.200 0.129 0.000 2.442 62 E HA 0.471 4.896 4.350 0.126 0.000 0.262 62 E C 0.354 177.095 176.600 0.236 0.000 1.004 62 E CA 0.649 57.130 56.400 0.136 0.000 0.928 62 E CB 0.561 30.300 29.700 0.066 0.000 0.937 62 E HN 0.558 nan 8.360 nan 0.000 0.446 63 E N 2.052 122.363 120.200 0.185 0.000 2.248 63 E HA 0.365 4.790 4.350 0.126 0.000 0.267 63 E C -0.581 176.116 176.600 0.161 0.000 0.877 63 E CA -0.879 55.645 56.400 0.206 0.000 0.759 63 E CB 1.751 31.553 29.700 0.170 0.000 1.182 63 E HN 0.263 nan 8.360 nan 0.000 0.418 64 I N 2.210 122.891 120.570 0.185 0.000 2.354 64 I HA 0.178 4.423 4.170 0.126 0.000 0.292 64 I C 0.410 176.530 176.117 0.005 0.000 0.989 64 I CA -0.542 60.817 61.300 0.097 0.000 1.188 64 I CB 1.344 39.440 38.000 0.160 0.000 1.342 64 I HN 0.398 nan 8.210 nan 0.000 0.457 65 T N 5.581 120.100 114.554 -0.059 0.000 2.901 65 T HA 0.250 4.675 4.350 0.126 0.000 0.301 65 T C 1.096 175.703 174.700 -0.156 0.000 1.012 65 T CA -0.014 62.010 62.100 -0.126 0.000 1.135 65 T CB 1.832 70.606 68.868 -0.157 0.000 0.936 65 T HN 0.427 nan 8.240 nan 0.000 0.539 66 V N 1.593 121.375 119.914 -0.221 0.000 3.612 66 V HA 0.579 4.774 4.120 0.126 0.000 0.268 66 V C 0.398 176.382 176.094 -0.183 0.000 1.365 66 V CA 0.666 62.820 62.300 -0.244 0.000 1.044 66 V CB 0.405 31.912 31.823 -0.527 0.000 0.820 66 V HN 1.052 nan 8.190 nan 0.000 0.444 67 A N -0.119 122.589 122.820 -0.187 0.000 2.582 67 A HA 0.664 5.060 4.320 0.126 0.000 0.297 67 A C -1.698 175.783 177.584 -0.171 0.000 1.059 67 A CA -0.291 51.664 52.037 -0.136 0.000 0.705 67 A CB 1.198 20.123 19.000 -0.125 0.000 1.279 67 A HN 0.088 nan 8.150 nan 0.000 0.404 68 L N 2.924 124.081 121.223 -0.110 0.000 2.318 68 L HA 0.461 4.877 4.340 0.126 0.000 0.277 68 L C -0.977 175.880 176.870 -0.022 0.000 1.008 68 L CA -0.446 54.314 54.840 -0.133 0.000 0.846 68 L CB 1.073 43.064 42.059 -0.113 0.000 1.220 68 L HN 0.686 nan 8.230 nan 0.000 0.423 69 L N 4.634 125.798 121.223 -0.097 0.000 2.334 69 L HA 0.518 4.933 4.340 0.126 0.000 0.277 69 L C 0.415 177.286 176.870 0.001 0.000 1.075 69 L CA -0.503 54.275 54.840 -0.103 0.000 0.804 69 L CB 1.205 43.110 42.059 -0.256 0.000 1.174 69 L HN 0.629 nan 8.230 nan 0.000 0.438 70 R N 1.484 121.913 120.500 -0.118 0.000 2.782 70 R HA 0.474 4.889 4.340 0.126 0.000 0.258 70 R C -0.686 175.518 176.300 -0.160 0.000 1.055 70 R CA -0.918 55.036 56.100 -0.242 0.000 1.065 70 R CB 0.985 30.921 30.300 -0.608 0.000 1.172 70 R HN 0.494 nan 8.270 nan 0.000 0.510 71 E N 1.214 121.333 120.200 -0.135 0.000 2.415 71 E HA -0.052 4.374 4.350 0.126 0.000 0.262 71 E C -0.389 176.107 176.600 -0.173 0.000 1.038 71 E CA 0.079 56.413 56.400 -0.109 0.000 0.921 71 E CB 0.170 29.844 29.700 -0.044 0.000 0.950 71 E HN 0.633 nan 8.360 nan 0.000 0.438 72 N N 0.477 118.995 118.700 -0.304 0.000 2.818 72 N HA -0.137 4.679 4.740 0.126 0.000 0.250 72 N C -1.254 173.977 175.510 -0.465 0.000 1.108 72 N CA 0.809 53.591 53.050 -0.446 0.000 0.745 72 N CB -1.233 37.226 38.487 -0.046 0.000 1.104 72 N HN 0.278 nan 8.380 nan 0.000 0.557 73 S N 0.085 115.522 115.700 -0.438 0.000 2.489 73 S HA 0.543 5.088 4.470 0.126 0.000 0.291 73 S C 0.739 175.286 174.600 -0.088 0.000 1.151 73 S CA -0.733 57.367 58.200 -0.165 0.000 1.082 73 S CB 2.833 66.002 63.200 -0.051 0.000 1.019 73 S HN 0.091 nan 8.310 nan 0.000 0.492 74 V N 4.389 124.384 119.914 0.135 0.000 2.686 74 V HA 0.509 4.704 4.120 0.126 0.000 0.295 74 V C -0.155 176.130 176.094 0.319 0.000 1.055 74 V CA 0.102 62.553 62.300 0.252 0.000 1.050 74 V CB -0.328 31.640 31.823 0.240 0.000 0.984 74 V HN 0.835 nan 8.190 nan 0.000 0.482 75 F N 0.243 120.301 119.950 0.180 0.000 2.789 75 F HA 0.812 5.326 4.527 -0.022 0.000 0.319 75 F C 0.584 176.580 175.800 0.326 0.000 1.168 75 F CA -0.420 57.696 58.000 0.193 0.000 0.934 75 F CB 1.345 40.417 39.000 0.120 0.000 1.375 75 F HN 0.838 nan 8.300 nan 0.000 0.480 76 G N 0.244 109.331 108.800 0.479 0.000 2.136 76 G HA2 -0.184 3.851 3.960 0.126 0.000 0.242 76 G HA3 -0.184 3.851 3.960 0.126 0.000 0.242 76 G C 0.538 175.496 174.900 0.096 0.000 0.989 76 G CA 0.648 45.946 45.100 0.329 0.000 0.682 76 G HN 1.965 nan 8.290 nan 0.000 0.522 77 V N -1.469 118.521 119.914 0.127 0.000 3.026 77 V HA 0.085 4.280 4.120 0.126 0.000 0.265 77 V C 2.474 178.580 176.094 0.020 0.000 1.121 77 V CA 2.037 64.377 62.300 0.066 0.000 1.142 77 V CB -0.317 31.566 31.823 0.099 0.000 0.730 77 V HN 0.877 nan 8.190 nan 0.000 0.503 78 L N 2.402 123.614 121.223 -0.018 0.000 2.265 78 L HA -0.090 4.326 4.340 0.126 0.000 0.215 78 L C 2.595 179.427 176.870 -0.064 0.000 1.117 78 L CA 2.332 57.141 54.840 -0.053 0.000 0.782 78 L CB -0.685 41.273 42.059 -0.170 0.000 0.914 78 L HN 0.632 nan 8.230 nan 0.000 0.441 79 S N -1.544 114.105 115.700 -0.086 0.000 2.461 79 S HA -0.063 4.483 4.470 0.126 0.000 0.228 79 S C 1.918 176.485 174.600 -0.054 0.000 1.005 79 S CA 0.746 58.895 58.200 -0.085 0.000 0.942 79 S CB -0.754 62.375 63.200 -0.118 0.000 0.776 79 S HN 0.530 nan 8.310 nan 0.000 0.514 80 L N 0.322 121.524 121.223 -0.035 0.000 2.201 80 L HA 0.025 4.440 4.340 0.126 0.000 0.212 80 L C 2.304 179.168 176.870 -0.010 0.000 1.105 80 L CA 0.834 55.662 54.840 -0.019 0.000 0.775 80 L CB -0.436 41.621 42.059 -0.002 0.000 0.913 80 L HN 0.358 nan 8.230 nan 0.000 0.440 81 L N -1.015 120.205 121.223 -0.005 0.000 2.121 81 L HA -0.082 4.334 4.340 0.126 0.000 0.200 81 L C 2.581 179.448 176.870 -0.004 0.000 1.132 81 L CA 1.685 56.527 54.840 0.004 0.000 0.782 81 L CB -0.733 41.338 42.059 0.019 0.000 0.940 81 L HN 0.264 nan 8.230 nan 0.000 0.458 82 T N -2.397 112.152 114.554 -0.007 0.000 3.081 82 T HA 0.269 4.694 4.350 0.126 0.000 0.255 82 T C 1.146 175.832 174.700 -0.023 0.000 1.113 82 T CA 0.359 62.453 62.100 -0.010 0.000 1.082 82 T CB -0.155 68.712 68.868 -0.003 0.000 0.939 82 T HN 0.550 nan 8.240 nan 0.000 0.506 83 G N 3.068 111.846 108.800 -0.036 0.000 2.591 83 G HA2 -0.393 3.642 3.960 0.126 0.000 0.278 83 G HA3 -0.393 3.642 3.960 0.126 0.000 0.278 83 G C 0.528 175.398 174.900 -0.050 0.000 1.293 83 G CA 0.191 45.263 45.100 -0.047 0.000 0.930 83 G HN 0.710 nan 8.290 nan 0.000 0.562 84 N N 0.760 119.433 118.700 -0.044 0.000 2.571 84 N HA -0.037 4.779 4.740 0.126 0.000 0.189 84 N C 1.477 176.972 175.510 -0.026 0.000 1.154 84 N CA 1.334 54.361 53.050 -0.039 0.000 0.907 84 N CB -0.099 38.369 38.487 -0.032 0.000 0.977 84 N HN 0.777 nan 8.380 nan 0.000 0.449 85 K N -0.317 120.070 120.400 -0.021 0.000 2.504 85 K HA 0.068 4.464 4.320 0.126 0.000 0.195 85 K C 0.415 177.010 176.600 -0.008 0.000 1.036 85 K CA 0.156 56.436 56.287 -0.012 0.000 0.984 85 K CB 0.186 32.681 32.500 -0.009 0.000 0.788 85 K HN 0.086 nan 8.250 nan 0.000 0.488 86 S N 0.332 116.023 115.700 -0.015 0.000 2.634 86 S HA 0.281 4.826 4.470 0.126 0.000 0.296 86 S C -1.567 173.020 174.600 -0.022 0.000 1.104 86 S CA -0.914 57.282 58.200 -0.006 0.000 0.920 86 S CB 1.446 64.648 63.200 0.003 0.000 1.111 86 S HN -0.032 nan 8.310 nan 0.000 0.493 87 D N 1.782 122.181 120.400 -0.001 0.000 2.198 87 D HA 0.398 5.114 4.640 0.126 0.000 0.247 87 D C -0.224 176.035 176.300 -0.069 0.000 1.010 87 D CA -0.544 53.446 54.000 -0.018 0.000 0.880 87 D CB 0.894 41.709 40.800 0.024 0.000 1.209 87 D HN 0.358 nan 8.370 nan 0.000 0.451 88 R N 1.233 121.642 120.500 -0.151 0.000 2.623 88 R HA 0.087 4.502 4.340 0.126 0.000 0.271 88 R C 0.689 176.910 176.300 -0.131 0.000 1.043 88 R CA 0.218 56.141 56.100 -0.295 0.000 1.083 88 R CB 0.007 30.176 30.300 -0.218 0.000 0.974 88 R HN 0.586 nan 8.270 nan 0.000 0.436 89 F N -1.633 118.272 119.950 -0.075 0.000 2.746 89 F HA 0.344 4.951 4.527 0.132 0.000 0.313 89 F C 0.112 175.913 175.800 0.000 0.000 1.095 89 F CA -0.887 57.058 58.000 -0.091 0.000 1.224 89 F CB 0.041 38.914 39.000 -0.212 0.000 1.060 89 F HN 0.254 nan 8.300 nan 0.000 0.584 90 Y N 0.801 121.138 120.300 0.062 0.000 2.488 90 Y HA 0.357 4.981 4.550 0.123 0.000 0.325 90 Y C 0.139 176.222 175.900 0.304 0.000 1.204 90 Y CA -1.255 56.967 58.100 0.202 0.000 1.229 90 Y CB 0.843 39.401 38.460 0.163 0.000 1.274 90 Y HN -0.025 nan 8.280 nan 0.000 0.493 91 H N 0.792 120.016 119.070 0.257 0.000 2.459 91 H HA 0.662 5.298 4.556 0.134 0.000 0.332 91 H C -1.371 173.804 175.328 -0.254 0.000 1.094 91 H CA -0.919 55.151 56.048 0.037 0.000 1.224 91 H CB 1.124 30.921 29.762 0.058 0.000 1.449 91 H HN 0.789 nan 8.280 nan 0.000 0.484 92 A N 5.837 128.181 122.820 -0.794 0.000 2.271 92 A HA 0.498 4.894 4.320 0.126 0.000 0.317 92 A C -0.969 176.013 177.584 -1.003 0.000 1.245 92 A CA -0.572 50.817 52.037 -1.081 0.000 0.857 92 A CB 0.837 18.810 19.000 -1.713 0.000 1.175 92 A HN 0.453 nan 8.150 nan 0.000 0.512 93 V N 1.897 121.324 119.914 -0.812 0.000 2.680 93 V HA 0.607 4.802 4.120 0.126 0.000 0.309 93 V C 0.722 176.563 176.094 -0.422 0.000 1.052 93 V CA -0.517 61.413 62.300 -0.616 0.000 0.908 93 V CB 1.813 33.340 31.823 -0.493 0.000 1.001 93 V HN 1.149 nan 8.190 nan 0.000 0.431 94 A N 3.467 126.079 122.820 -0.347 0.000 2.489 94 A HA 0.203 4.599 4.320 0.126 0.000 0.289 94 A C 0.603 178.131 177.584 -0.093 0.000 1.216 94 A CA 0.125 52.048 52.037 -0.188 0.000 0.883 94 A CB -0.660 18.297 19.000 -0.070 0.000 1.110 94 A HN 0.866 nan 8.150 nan 0.000 0.523 95 F N 3.048 122.869 119.950 -0.215 0.000 2.456 95 F HA 0.049 4.642 4.527 0.110 0.000 0.298 95 F C 1.417 177.129 175.800 -0.147 0.000 1.104 95 F CA 1.733 59.620 58.000 -0.188 0.000 1.435 95 F CB 0.263 39.135 39.000 -0.212 0.000 1.078 95 F HN 0.586 nan 8.300 nan 0.000 0.546 96 T N -3.270 111.247 114.554 -0.062 0.000 2.804 96 T HA 0.498 4.924 4.350 0.126 0.000 0.290 96 T C -2.971 171.706 174.700 -0.040 0.000 1.099 96 T CA -2.421 59.622 62.100 -0.096 0.000 1.011 96 T CB 1.458 70.304 68.868 -0.036 0.000 1.291 96 T HN -0.381 nan 8.240 nan 0.000 0.523 97 P HA 0.359 nan 4.420 nan 0.000 0.265 97 P C -0.941 176.387 177.300 0.048 0.000 1.193 97 P CA -0.254 62.856 63.100 0.016 0.000 0.765 97 P CB 0.438 32.143 31.700 0.009 0.000 0.823 98 V N 3.847 123.820 119.914 0.098 0.000 2.769 98 V HA 0.355 4.550 4.120 0.126 0.000 0.312 98 V C 0.019 176.210 176.094 0.162 0.000 1.061 98 V CA -0.530 61.848 62.300 0.129 0.000 0.931 98 V CB 2.120 34.026 31.823 0.139 0.000 1.010 98 V HN 0.491 nan 8.190 nan 0.000 0.433 99 E N 4.197 124.486 120.200 0.148 0.000 2.234 99 E HA 0.727 5.152 4.350 0.126 0.000 0.266 99 E C -1.584 175.134 176.600 0.197 0.000 0.877 99 E CA -0.685 55.806 56.400 0.152 0.000 0.758 99 E CB 2.569 32.333 29.700 0.106 0.000 1.170 99 E HN 0.490 nan 8.360 nan 0.000 0.415 100 L N -0.611 120.755 121.223 0.239 0.000 2.568 100 L HA 0.591 5.007 4.340 0.126 0.000 0.257 100 L C -1.771 175.265 176.870 0.276 0.000 1.024 100 L CA -0.930 54.084 54.840 0.291 0.000 0.854 100 L CB 0.945 43.228 42.059 0.373 0.000 1.460 100 L HN 0.480 nan 8.230 nan 0.000 0.409 101 L N 1.360 122.759 121.223 0.293 0.000 2.334 101 L HA 0.976 5.391 4.340 0.126 0.000 0.270 101 L C 0.068 177.045 176.870 0.179 0.000 1.018 101 L CA -0.455 54.512 54.840 0.211 0.000 0.811 101 L CB 1.940 44.105 42.059 0.176 0.000 1.271 101 L HN 1.045 nan 8.230 nan 0.000 0.443 102 S N 0.662 116.397 115.700 0.058 0.000 2.567 102 S HA 0.894 5.439 4.470 0.126 0.000 0.270 102 S C -1.446 173.073 174.600 -0.135 0.000 1.152 102 S CA -0.397 57.727 58.200 -0.127 0.000 0.835 102 S CB 2.160 65.282 63.200 -0.129 0.000 1.115 102 S HN 1.043 nan 8.310 nan 0.000 0.459 103 A N 1.803 124.489 122.820 -0.223 0.000 2.532 103 A HA 0.825 5.220 4.320 0.126 0.000 0.296 103 A C -3.376 174.111 177.584 -0.162 0.000 1.058 103 A CA -1.353 50.599 52.037 -0.142 0.000 0.729 103 A CB 0.971 19.910 19.000 -0.102 0.000 1.285 103 A HN 0.591 nan 8.150 nan 0.000 0.396 104 P HA 0.068 nan 4.420 nan 0.000 0.267 104 P C 1.075 178.317 177.300 -0.096 0.000 1.201 104 P CA -0.150 62.890 63.100 -0.100 0.000 0.775 104 P CB 0.522 32.185 31.700 -0.061 0.000 0.854 105 I N 2.521 123.037 120.570 -0.090 0.000 2.163 105 I HA -0.262 3.983 4.170 0.126 0.000 0.243 105 I C 2.098 178.181 176.117 -0.056 0.000 1.085 105 I CA 1.716 62.970 61.300 -0.077 0.000 1.347 105 I CB -0.729 37.231 38.000 -0.067 0.000 1.044 105 I HN 0.474 nan 8.210 nan 0.000 0.408 106 E N 0.468 120.640 120.200 -0.046 0.000 2.110 106 E HA -0.347 4.078 4.350 0.126 0.000 0.193 106 E C 2.046 178.624 176.600 -0.037 0.000 0.988 106 E CA 1.741 58.120 56.400 -0.036 0.000 0.804 106 E CB -0.983 28.700 29.700 -0.029 0.000 0.745 106 E HN 0.768 nan 8.360 nan 0.000 0.458 107 Q N 1.095 120.869 119.800 -0.043 0.000 2.061 107 Q HA -0.137 4.278 4.340 0.126 0.000 0.204 107 Q C 2.380 178.352 176.000 -0.047 0.000 0.984 107 Q CA 2.228 58.005 55.803 -0.043 0.000 0.846 107 Q CB 0.036 28.746 28.738 -0.047 0.000 0.902 107 Q HN 0.221 nan 8.270 nan 0.000 0.421 108 V N 0.829 120.710 119.914 -0.056 0.000 2.261 108 V HA -0.262 3.933 4.120 0.126 0.000 0.246 108 V C 2.230 178.298 176.094 -0.042 0.000 1.047 108 V CA 2.278 64.544 62.300 -0.055 0.000 1.015 108 V CB -0.749 31.034 31.823 -0.066 0.000 0.642 108 V HN 0.487 nan 8.190 nan 0.000 0.446 109 E N -0.208 119.969 120.200 -0.039 0.000 2.118 109 E HA -0.332 4.093 4.350 0.126 0.000 0.195 109 E C 2.188 178.772 176.600 -0.026 0.000 0.992 109 E CA 1.710 58.093 56.400 -0.030 0.000 0.804 109 E CB -0.072 29.612 29.700 -0.028 0.000 0.741 109 E HN 0.658 nan 8.360 nan 0.000 0.458 110 Q N 0.544 120.327 119.800 -0.027 0.000 1.975 110 Q HA -0.177 4.239 4.340 0.126 0.000 0.205 110 Q C 2.015 178.000 176.000 -0.025 0.000 0.990 110 Q CA 2.374 58.163 55.803 -0.024 0.000 0.845 110 Q CB -0.684 28.039 28.738 -0.025 0.000 0.913 110 Q HN 0.271 nan 8.270 nan 0.000 0.420 111 A N 0.638 123.440 122.820 -0.031 0.000 1.948 111 A HA -0.180 4.215 4.320 0.126 0.000 0.220 111 A C 2.016 179.582 177.584 -0.030 0.000 1.177 111 A CA 1.704 53.721 52.037 -0.033 0.000 0.636 111 A CB -0.746 18.229 19.000 -0.041 0.000 0.815 111 A HN 0.480 nan 8.150 nan 0.000 0.449 112 L N -0.654 120.551 121.223 -0.029 0.000 1.993 112 L HA -0.080 4.335 4.340 0.126 0.000 0.206 112 L C 2.368 179.227 176.870 -0.019 0.000 1.074 112 L CA 2.101 56.927 54.840 -0.024 0.000 0.746 112 L CB -1.523 40.524 42.059 -0.021 0.000 0.896 112 L HN 0.458 nan 8.230 nan 0.000 0.435 113 K N 0.092 120.482 120.400 -0.017 0.000 2.366 113 K HA -0.257 4.139 4.320 0.126 0.000 0.202 113 K C 1.871 178.463 176.600 -0.014 0.000 1.045 113 K CA 1.727 58.006 56.287 -0.014 0.000 0.934 113 K CB 0.208 32.700 32.500 -0.014 0.000 0.746 113 K HN 0.437 nan 8.250 nan 0.000 0.470 114 E N -0.028 120.162 120.200 -0.017 0.000 2.065 114 E HA -0.090 4.335 4.350 0.126 0.000 0.191 114 E C 0.197 176.787 176.600 -0.017 0.000 0.960 114 E CA 0.203 56.593 56.400 -0.016 0.000 0.824 114 E CB 0.056 29.745 29.700 -0.018 0.000 0.793 114 E HN 0.017 nan 8.360 nan 0.000 0.459 115 N N 1.595 120.283 118.700 -0.020 0.000 2.558 115 N HA 0.131 4.947 4.740 0.126 0.000 0.233 115 N C -1.927 173.572 175.510 -0.018 0.000 1.038 115 N CA -2.291 50.747 53.050 -0.020 0.000 0.934 115 N CB 1.458 39.929 38.487 -0.026 0.000 1.175 115 N HN 0.059 nan 8.380 nan 0.000 0.512 116 P HA -0.206 nan 4.420 nan 0.000 0.214 116 P C 1.045 178.338 177.300 -0.012 0.000 1.163 116 P CA 1.072 64.165 63.100 -0.011 0.000 0.883 116 P CB 0.477 32.172 31.700 -0.009 0.000 0.788 117 E N -0.027 120.165 120.200 -0.013 0.000 2.035 117 E HA -0.205 4.220 4.350 0.126 0.000 0.204 117 E C 2.056 178.647 176.600 -0.016 0.000 1.025 117 E CA 1.095 57.488 56.400 -0.012 0.000 0.835 117 E CB -0.695 28.997 29.700 -0.014 0.000 0.764 117 E HN -0.061 nan 8.360 nan 0.000 0.457 118 L N 1.442 122.651 121.223 -0.024 0.000 2.113 118 L HA -0.309 4.106 4.340 0.126 0.000 0.221 118 L C 2.610 179.467 176.870 -0.022 0.000 1.084 118 L CA 2.905 57.725 54.840 -0.032 0.000 0.787 118 L CB -1.541 40.494 42.059 -0.041 0.000 0.893 118 L HN 0.337 nan 8.230 nan 0.000 0.440 119 S N -1.034 114.657 115.700 -0.015 0.000 2.383 119 S HA -0.275 4.271 4.470 0.126 0.000 0.227 119 S C 1.985 176.586 174.600 0.001 0.000 1.026 119 S CA 1.381 59.576 58.200 -0.007 0.000 0.981 119 S CB -0.612 62.584 63.200 -0.006 0.000 0.818 119 S HN 0.480 nan 8.310 nan 0.000 0.472 120 M N 1.315 120.914 119.600 -0.000 0.000 2.202 120 M HA 0.112 4.668 4.480 0.126 0.000 0.262 120 M C 1.514 177.820 176.300 0.010 0.000 1.063 120 M CA 1.375 56.677 55.300 0.005 0.000 1.097 120 M CB -0.793 31.808 32.600 0.002 0.000 1.382 120 M HN 0.360 nan 8.290 nan 0.000 0.413 121 L N -1.326 119.900 121.223 0.005 0.000 2.270 121 L HA 0.024 4.439 4.340 0.126 0.000 0.210 121 L C 2.262 179.150 176.870 0.030 0.000 1.104 121 L CA 0.958 55.806 54.840 0.013 0.000 0.804 121 L CB -0.643 41.414 42.059 -0.003 0.000 0.937 121 L HN 0.305 nan 8.230 nan 0.000 0.450 122 M N -1.163 118.451 119.600 0.024 0.000 2.349 122 M HA -0.077 4.478 4.480 0.126 0.000 0.266 122 M C 2.138 178.465 176.300 0.046 0.000 1.076 122 M CA 1.257 56.583 55.300 0.043 0.000 1.126 122 M CB -0.154 32.463 32.600 0.028 0.000 1.392 122 M HN 0.262 nan 8.290 nan 0.000 0.440 123 L N -0.374 120.868 121.223 0.032 0.000 2.093 123 L HA -0.208 4.208 4.340 0.126 0.000 0.208 123 L C 2.518 179.410 176.870 0.037 0.000 1.085 123 L CA 1.379 56.238 54.840 0.031 0.000 0.755 123 L CB -0.515 41.556 42.059 0.022 0.000 0.904 123 L HN 0.306 nan 8.230 nan 0.000 0.435 124 R N -0.277 120.245 120.500 0.037 0.000 2.075 124 R HA -0.093 4.322 4.340 0.126 0.000 0.232 124 R C 2.394 178.725 176.300 0.052 0.000 1.126 124 R CA 1.245 57.368 56.100 0.039 0.000 0.963 124 R CB -0.753 29.569 30.300 0.035 0.000 0.858 124 R HN 0.389 nan 8.270 nan 0.000 0.435 125 G N 1.225 110.069 108.800 0.072 0.000 2.446 125 G HA2 -0.234 3.801 3.960 0.126 0.000 0.217 125 G HA3 -0.234 3.801 3.960 0.126 0.000 0.217 125 G C 1.220 176.170 174.900 0.084 0.000 1.168 125 G CA 0.507 45.666 45.100 0.097 0.000 0.771 125 G HN 0.040 nan 8.290 nan 0.000 0.551 126 L N 1.287 122.556 121.223 0.078 0.000 2.083 126 L HA -0.007 4.408 4.340 0.126 0.000 0.209 126 L C 3.082 179.986 176.870 0.057 0.000 1.083 126 L CA 1.550 56.433 54.840 0.071 0.000 0.752 126 L CB -0.902 41.195 42.059 0.064 0.000 0.899 126 L HN 0.160 nan 8.230 nan 0.000 0.433 127 S N -1.509 114.219 115.700 0.047 0.000 2.399 127 S HA -0.183 4.362 4.470 0.126 0.000 0.231 127 S C 2.246 176.866 174.600 0.033 0.000 1.022 127 S CA 1.392 59.614 58.200 0.037 0.000 0.983 127 S CB -0.216 63.002 63.200 0.030 0.000 0.803 127 S HN 0.473 nan 8.310 nan 0.000 0.480 128 S N 0.990 116.711 115.700 0.035 0.000 2.371 128 S HA -0.037 4.508 4.470 0.126 0.000 0.224 128 S C 2.071 176.686 174.600 0.024 0.000 1.029 128 S CA 0.624 58.839 58.200 0.024 0.000 0.978 128 S CB -0.155 63.060 63.200 0.023 0.000 0.833 128 S HN 0.301 nan 8.310 nan 0.000 0.466 129 R N 0.905 121.429 120.500 0.040 0.000 2.103 129 R HA -0.048 4.367 4.340 0.126 0.000 0.242 129 R C 2.182 178.506 176.300 0.041 0.000 1.142 129 R CA 1.467 57.594 56.100 0.045 0.000 0.960 129 R CB -1.133 29.211 30.300 0.074 0.000 0.858 129 R HN 0.522 nan 8.270 nan 0.000 0.439 130 I N 0.695 121.291 120.570 0.043 0.000 2.233 130 I HA -0.241 4.004 4.170 0.126 0.000 0.243 130 I C 2.286 178.421 176.117 0.031 0.000 1.093 130 I CA 0.991 62.316 61.300 0.042 0.000 1.380 130 I CB -0.295 37.729 38.000 0.040 0.000 1.067 130 I HN 0.039 nan 8.210 nan 0.000 0.413 131 L N 0.104 121.341 121.223 0.023 0.000 2.131 131 L HA -0.237 4.179 4.340 0.126 0.000 0.210 131 L C 2.593 179.470 176.870 0.012 0.000 1.092 131 L CA 1.372 56.221 54.840 0.016 0.000 0.759 131 L CB -0.675 41.391 42.059 0.011 0.000 0.903 131 L HN 0.339 nan 8.230 nan 0.000 0.435 132 Q N -0.457 119.348 119.800 0.009 0.000 2.016 132 Q HA -0.148 4.267 4.340 0.126 0.000 0.200 132 Q C 2.243 178.252 176.000 0.015 0.000 0.978 132 Q CA 2.008 57.812 55.803 0.002 0.000 0.833 132 Q CB -0.398 28.332 28.738 -0.014 0.000 0.895 132 Q HN 0.463 nan 8.270 nan 0.000 0.427 133 T N 1.471 116.038 114.554 0.023 0.000 2.699 133 T HA -0.214 4.211 4.350 0.126 0.000 0.268 133 T C 1.509 176.227 174.700 0.030 0.000 1.036 133 T CA 1.710 63.828 62.100 0.029 0.000 1.147 133 T CB -0.282 68.611 68.868 0.041 0.000 0.862 133 T HN 0.342 nan 8.240 nan 0.000 0.446 134 E N 0.316 120.533 120.200 0.028 0.000 2.153 134 E HA -0.058 4.367 4.350 0.126 0.000 0.194 134 E C 2.223 178.838 176.600 0.025 0.000 0.988 134 E CA 0.732 57.146 56.400 0.024 0.000 0.811 134 E CB -0.157 29.556 29.700 0.020 0.000 0.746 134 E HN 0.258 nan 8.360 nan 0.000 0.466 135 M N -0.022 119.595 119.600 0.027 0.000 2.159 135 M HA -0.124 4.431 4.480 0.126 0.000 0.263 135 M C 2.087 178.422 176.300 0.057 0.000 1.063 135 M CA 1.329 56.651 55.300 0.036 0.000 1.110 135 M CB -0.402 32.214 32.600 0.028 0.000 1.374 135 M HN 0.214 nan 8.290 nan 0.000 0.411 136 M N -0.230 119.404 119.600 0.057 0.000 2.132 136 M HA -0.128 4.427 4.480 0.126 0.000 0.263 136 M C 2.088 178.419 176.300 0.052 0.000 1.065 136 M CA 1.158 56.501 55.300 0.072 0.000 1.122 136 M CB -0.913 31.723 32.600 0.061 0.000 1.365 136 M HN 0.175 nan 8.290 nan 0.000 0.411 137 I N 0.086 120.676 120.570 0.033 0.000 2.113 137 I HA -0.337 3.908 4.170 0.126 0.000 0.242 137 I C 2.091 178.216 176.117 0.013 0.000 1.064 137 I CA 1.765 63.076 61.300 0.019 0.000 1.320 137 I CB -1.377 36.631 38.000 0.014 0.000 1.028 137 I HN 0.408 nan 8.210 nan 0.000 0.406 138 E N 0.338 120.549 120.200 0.019 0.000 2.085 138 E HA -0.182 4.243 4.350 0.126 0.000 0.194 138 E C 2.150 178.782 176.600 0.053 0.000 0.994 138 E CA 1.854 58.253 56.400 -0.002 0.000 0.801 138 E CB -0.137 29.577 29.700 0.023 0.000 0.743 138 E HN 0.482 nan 8.360 nan 0.000 0.453 139 T N 1.338 115.979 114.554 0.145 0.000 2.708 139 T HA -0.105 4.320 4.350 0.126 0.000 0.266 139 T C 1.848 176.701 174.700 0.256 0.000 1.037 139 T CA 0.808 63.066 62.100 0.262 0.000 1.146 139 T CB -0.119 68.866 68.868 0.195 0.000 0.865 139 T HN 0.098 nan 8.240 nan 0.000 0.435 140 L N 0.561 121.847 121.223 0.105 0.000 2.376 140 L HA 0.058 4.473 4.340 0.126 0.000 0.219 140 L C 2.771 179.664 176.870 0.038 0.000 1.133 140 L CA 0.535 55.407 54.840 0.053 0.000 0.816 140 L CB -0.460 41.605 42.059 0.010 0.000 0.933 140 L HN 0.233 nan 8.230 nan 0.000 0.449 141 A N -1.358 121.456 122.820 -0.008 0.000 2.016 141 A HA -0.084 4.312 4.320 0.126 0.000 0.217 141 A C 0.551 178.080 177.584 -0.092 0.000 1.162 141 A CA 0.190 52.180 52.037 -0.078 0.000 0.662 141 A CB -0.650 18.269 19.000 -0.135 0.000 0.812 141 A HN 0.366 nan 8.150 nan 0.000 0.450 142 H N -0.428 118.643 119.070 0.002 0.000 3.094 142 H HA 0.126 4.756 4.556 0.125 0.000 0.320 142 H C 1.315 176.641 175.328 -0.003 0.000 1.000 142 H CA 0.482 56.531 56.048 0.002 0.000 1.413 142 H CB 0.497 30.262 29.762 0.006 0.000 1.405 142 H HN 0.287 nan 8.280 nan 0.000 0.586 143 R N 1.402 121.964 120.500 0.103 0.000 2.090 143 R HA -0.074 4.341 4.340 0.126 0.000 0.228 143 R C 0.127 176.459 176.300 0.054 0.000 1.110 143 R CA 1.232 57.366 56.100 0.057 0.000 0.973 143 R CB 0.152 30.473 30.300 0.034 0.000 0.869 143 R HN 0.772 nan 8.270 nan 0.000 0.440 144 D N -0.436 120.004 120.400 0.066 0.000 2.198 144 D HA 0.008 4.723 4.640 0.126 0.000 0.245 144 D C 0.891 177.202 176.300 0.019 0.000 1.079 144 D CA -0.246 53.774 54.000 0.033 0.000 0.854 144 D CB 1.415 42.229 40.800 0.024 0.000 1.148 144 D HN -0.175 nan 8.370 nan 0.000 0.456 145 M N 2.101 121.703 119.600 0.003 0.000 2.202 145 M HA -0.065 4.490 4.480 0.126 0.000 0.262 145 M C 2.102 178.386 176.300 -0.027 0.000 1.063 145 M CA 1.268 56.561 55.300 -0.012 0.000 1.097 145 M CB -1.094 31.495 32.600 -0.018 0.000 1.382 145 M HN 0.752 nan 8.290 nan 0.000 0.413 146 G N -0.366 108.418 108.800 -0.026 0.000 2.476 146 G HA2 -0.218 3.817 3.960 0.126 0.000 0.218 146 G HA3 -0.218 3.817 3.960 0.126 0.000 0.218 146 G C 1.678 176.539 174.900 -0.065 0.000 1.164 146 G CA 1.395 46.474 45.100 -0.036 0.000 0.768 146 G HN 0.499 nan 8.290 nan 0.000 0.560 147 S N -0.467 115.172 115.700 -0.100 0.000 2.425 147 S HA 0.049 4.594 4.470 0.126 0.000 0.225 147 S C 2.166 176.570 174.600 -0.327 0.000 1.024 147 S CA 0.545 58.605 58.200 -0.233 0.000 0.951 147 S CB -0.019 63.009 63.200 -0.286 0.000 0.796 147 S HN 0.415 nan 8.310 nan 0.000 0.498 148 R N 0.721 121.122 120.500 -0.165 0.000 2.081 148 R HA -0.070 4.345 4.340 0.126 0.000 0.235 148 R C 2.246 178.533 176.300 -0.021 0.000 1.131 148 R CA 1.146 57.204 56.100 -0.070 0.000 0.960 148 R CB -0.352 29.950 30.300 0.004 0.000 0.856 148 R HN 0.323 nan 8.270 nan 0.000 0.436 149 L N 0.242 121.454 121.223 -0.017 0.000 2.005 149 L HA -0.109 4.306 4.340 0.126 0.000 0.207 149 L C 2.085 178.991 176.870 0.060 0.000 1.072 149 L CA 1.513 56.383 54.840 0.049 0.000 0.744 149 L CB -0.536 41.530 42.059 0.010 0.000 0.895 149 L HN -0.039 nan 8.230 nan 0.000 0.433 150 V N -0.624 119.279 119.914 -0.019 0.000 2.287 150 V HA -0.323 3.872 4.120 0.126 0.000 0.248 150 V C 2.854 178.932 176.094 -0.028 0.000 1.053 150 V CA 1.993 64.274 62.300 -0.033 0.000 1.027 150 V CB -0.861 30.927 31.823 -0.058 0.000 0.646 150 V HN 0.723 nan 8.190 nan 0.000 0.447 151 S N -0.512 115.158 115.700 -0.051 0.000 2.368 151 S HA -0.252 4.293 4.470 0.126 0.000 0.225 151 S C 1.982 176.626 174.600 0.073 0.000 1.030 151 S CA 2.012 60.204 58.200 -0.013 0.000 0.999 151 S CB -0.535 62.629 63.200 -0.060 0.000 0.844 151 S HN 0.557 nan 8.310 nan 0.000 0.459 152 F N 2.112 122.036 119.950 -0.043 0.000 2.134 152 F HA 0.036 4.636 4.527 0.122 0.000 0.299 152 F C 1.865 177.649 175.800 -0.026 0.000 1.097 152 F CA 1.506 59.488 58.000 -0.029 0.000 1.264 152 F CB -0.507 38.471 39.000 -0.037 0.000 1.001 152 F HN 0.215 nan 8.300 nan 0.000 0.479 153 L N -0.396 120.748 121.223 -0.132 0.000 2.083 153 L HA -0.233 4.182 4.340 0.126 0.000 0.209 153 L C 2.532 179.294 176.870 -0.181 0.000 1.083 153 L CA 1.074 55.778 54.840 -0.226 0.000 0.752 153 L CB -0.786 41.215 42.059 -0.097 0.000 0.899 153 L HN 0.228 nan 8.230 nan 0.000 0.433 154 L N -0.385 120.774 121.223 -0.106 0.000 2.046 154 L HA -0.255 4.161 4.340 0.126 0.000 0.208 154 L C 2.507 179.321 176.870 -0.093 0.000 1.077 154 L CA 1.395 56.188 54.840 -0.079 0.000 0.747 154 L CB -0.374 41.660 42.059 -0.043 0.000 0.896 154 L HN 0.206 nan 8.230 nan 0.000 0.432 155 I N -0.302 120.204 120.570 -0.107 0.000 2.163 155 I HA -0.354 3.891 4.170 0.126 0.000 0.243 155 I C 2.439 178.472 176.117 -0.139 0.000 1.085 155 I CA 1.463 62.698 61.300 -0.109 0.000 1.347 155 I CB -0.273 37.679 38.000 -0.080 0.000 1.044 155 I HN 0.223 nan 8.210 nan 0.000 0.408 156 L N -0.355 120.734 121.223 -0.223 0.000 2.079 156 L HA -0.298 4.118 4.340 0.126 0.000 0.210 156 L C 2.789 179.659 176.870 -0.000 0.000 1.081 156 L CA 1.260 56.053 54.840 -0.079 0.000 0.752 156 L CB -0.830 41.072 42.059 -0.261 0.000 0.896 156 L HN 0.446 nan 8.230 nan 0.000 0.433 157 C N -0.470 118.789 119.300 -0.069 0.000 2.398 157 C HA -0.216 4.319 4.460 0.126 0.000 0.276 157 C C 3.096 178.057 174.990 -0.048 0.000 1.222 157 C CA 1.140 60.132 59.018 -0.044 0.000 1.746 157 C CB -0.959 26.747 27.740 -0.056 0.000 2.039 157 C HN 0.489 nan 8.230 nan 0.000 0.470 158 R N 0.656 121.111 120.500 -0.076 0.000 2.066 158 R HA -0.126 4.289 4.340 0.126 0.000 0.232 158 R C 1.667 177.869 176.300 -0.163 0.000 1.131 158 R CA 2.008 58.051 56.100 -0.095 0.000 0.955 158 R CB -0.469 29.778 30.300 -0.088 0.000 0.851 158 R HN 0.483 nan 8.270 nan 0.000 0.432 159 D N -0.620 119.631 120.400 -0.248 0.000 2.149 159 D HA -0.108 4.608 4.640 0.126 0.000 0.201 159 D C 0.575 176.402 176.300 -0.789 0.000 0.972 159 D CA 1.267 54.912 54.000 -0.591 0.000 0.835 159 D CB 0.134 40.428 40.800 -0.843 0.000 0.966 159 D HN 0.299 nan 8.370 nan 0.000 0.476 160 F N -0.618 119.281 119.950 -0.086 0.000 2.837 160 F HA 0.356 4.942 4.527 0.098 0.000 0.328 160 F C 1.063 176.830 175.800 -0.056 0.000 1.173 160 F CA -0.752 57.209 58.000 -0.065 0.000 1.160 160 F CB 0.627 39.588 39.000 -0.065 0.000 1.115 160 F HN -0.258 nan 8.300 nan 0.000 0.512 161 G N 0.867 109.707 108.800 0.066 0.000 2.444 161 G HA2 0.508 4.544 3.960 0.126 0.000 0.268 161 G HA3 0.508 4.544 3.960 0.126 0.000 0.268 161 G C -0.969 173.946 174.900 0.025 0.000 1.203 161 G CA -0.303 44.818 45.100 0.036 0.000 0.835 161 G HN -0.029 nan 8.290 nan 0.000 0.543 162 V N 3.865 123.791 119.914 0.021 0.000 2.487 162 V HA 0.315 4.511 4.120 0.126 0.000 0.298 162 V C -2.000 174.099 176.094 0.009 0.000 1.028 162 V CA -1.389 60.921 62.300 0.017 0.000 0.860 162 V CB 2.314 34.151 31.823 0.024 0.000 0.991 162 V HN 0.599 nan 8.190 nan 0.000 0.427 163 P HA 0.165 nan 4.420 nan 0.000 0.266 163 P C -0.661 176.645 177.300 0.011 0.000 1.193 163 P CA 0.120 63.224 63.100 0.007 0.000 0.770 163 P CB 0.435 32.138 31.700 0.006 0.000 0.836 164 C N 1.865 121.173 119.300 0.014 0.000 3.239 164 C HA 0.611 5.147 4.460 0.126 0.000 0.329 164 C C 1.726 176.733 174.990 0.028 0.000 1.252 164 C CA 0.207 59.237 59.018 0.021 0.000 1.323 164 C CB 0.749 28.502 27.740 0.022 0.000 1.663 164 C HN 0.700 nan 8.230 nan 0.000 0.487 165 A N 1.808 124.645 122.820 0.028 0.000 1.908 165 A HA -0.116 4.279 4.320 0.126 0.000 0.218 165 A C 1.599 179.210 177.584 0.044 0.000 1.181 165 A CA 2.588 54.641 52.037 0.027 0.000 0.627 165 A CB -0.446 18.564 19.000 0.017 0.000 0.818 165 A HN 0.940 nan 8.150 nan 0.000 0.445 166 D N -1.294 119.154 120.400 0.080 0.000 2.077 166 D HA 0.204 4.919 4.640 0.126 0.000 0.196 166 D C 1.530 177.933 176.300 0.171 0.000 0.986 166 D CA 1.940 56.041 54.000 0.170 0.000 0.829 166 D CB -0.213 40.790 40.800 0.337 0.000 0.983 166 D HN 0.509 nan 8.370 nan 0.000 0.453 167 G N -0.867 107.997 108.800 0.108 0.000 3.141 167 G HA2 0.295 4.331 3.960 0.126 0.000 0.140 167 G HA3 0.295 4.331 3.960 0.126 0.000 0.140 167 G C -1.062 173.846 174.900 0.013 0.000 1.162 167 G CA -0.414 44.719 45.100 0.054 0.000 1.485 167 G HN 0.116 nan 8.290 nan 0.000 0.713 168 I N 1.790 122.347 120.570 -0.021 0.000 2.499 168 I HA 0.437 4.682 4.170 0.126 0.000 0.288 168 I C -0.790 175.300 176.117 -0.045 0.000 1.048 168 I CA -0.540 60.744 61.300 -0.026 0.000 1.062 168 I CB 2.547 40.531 38.000 -0.026 0.000 1.238 168 I HN 0.180 nan 8.210 nan 0.000 0.426 169 T N 6.685 121.225 114.554 -0.023 0.000 2.767 169 T HA 0.478 4.904 4.350 0.126 0.000 0.288 169 T C 0.217 174.913 174.700 -0.007 0.000 0.963 169 T CA -0.281 61.806 62.100 -0.022 0.000 1.019 169 T CB 0.725 69.591 68.868 -0.002 0.000 0.923 169 T HN 0.280 nan 8.240 nan 0.000 0.468 170 I N 3.254 123.813 120.570 -0.019 0.000 2.389 170 I HA 0.049 4.294 4.170 0.126 0.000 0.295 170 I C 0.725 176.842 176.117 -0.001 0.000 1.117 170 I CA -0.157 61.141 61.300 -0.004 0.000 1.317 170 I CB 0.240 38.213 38.000 -0.046 0.000 1.431 170 I HN 0.572 nan 8.210 nan 0.000 0.521 171 D N 7.858 128.280 120.400 0.037 0.000 2.848 171 D HA 0.269 4.984 4.640 0.126 0.000 0.232 171 D C -0.531 175.755 176.300 -0.023 0.000 1.107 171 D CA 0.464 54.478 54.000 0.025 0.000 1.020 171 D CB -0.171 40.664 40.800 0.060 0.000 1.148 171 D HN 0.331 nan 8.370 nan 0.000 0.453 172 L N 0.521 121.705 121.223 -0.065 0.000 2.424 172 L HA 0.422 4.837 4.340 0.126 0.000 0.258 172 L C 0.081 176.925 176.870 -0.043 0.000 0.995 172 L CA -1.139 53.645 54.840 -0.092 0.000 0.821 172 L CB 2.271 44.222 42.059 -0.180 0.000 1.383 172 L HN -0.252 nan 8.230 nan 0.000 0.410 173 K N 2.737 123.100 120.400 -0.061 0.000 2.285 173 K HA 0.492 4.887 4.320 0.126 0.000 0.286 173 K C -1.115 175.480 176.600 -0.009 0.000 1.072 173 K CA -0.157 56.091 56.287 -0.065 0.000 0.913 173 K CB 0.800 33.223 32.500 -0.129 0.000 1.067 173 K HN 0.370 nan 8.250 nan 0.000 0.479 174 L N 3.534 124.787 121.223 0.050 0.000 2.324 174 L HA 0.168 4.584 4.340 0.126 0.000 0.274 174 L C 0.279 177.231 176.870 0.136 0.000 1.012 174 L CA -0.549 54.376 54.840 0.141 0.000 0.859 174 L CB 1.429 43.563 42.059 0.125 0.000 1.224 174 L HN 0.691 nan 8.230 nan 0.000 0.429 175 S N 0.317 116.092 115.700 0.124 0.000 2.593 175 S HA 0.132 4.677 4.470 0.126 0.000 0.269 175 S C 1.134 175.876 174.600 0.237 0.000 1.334 175 S CA -0.371 57.910 58.200 0.134 0.000 1.015 175 S CB 0.639 63.870 63.200 0.050 0.000 0.912 175 S HN 0.617 nan 8.310 nan 0.000 0.541 176 H N 0.179 119.264 119.070 0.026 0.000 2.387 176 H HA -0.131 4.500 4.556 0.124 0.000 0.299 176 H C 2.245 177.585 175.328 0.020 0.000 1.090 176 H CA 1.576 57.639 56.048 0.024 0.000 1.332 176 H CB -0.021 29.748 29.762 0.011 0.000 1.386 176 H HN 0.698 nan 8.280 nan 0.000 0.516 177 Q N 1.478 121.369 119.800 0.151 0.000 2.061 177 Q HA -0.129 4.287 4.340 0.126 0.000 0.204 177 Q C 2.463 178.510 176.000 0.079 0.000 0.984 177 Q CA 1.844 57.697 55.803 0.084 0.000 0.846 177 Q CB -0.427 28.344 28.738 0.055 0.000 0.902 177 Q HN 0.413 nan 8.270 nan 0.000 0.421 178 A N 0.068 122.959 122.820 0.118 0.000 1.908 178 A HA -0.155 4.240 4.320 0.126 0.000 0.218 178 A C 2.190 179.820 177.584 0.077 0.000 1.181 178 A CA 1.617 53.747 52.037 0.155 0.000 0.627 178 A CB -0.787 18.409 19.000 0.326 0.000 0.818 178 A HN 0.496 nan 8.150 nan 0.000 0.445 179 I N -0.323 120.298 120.570 0.086 0.000 2.252 179 I HA -0.265 3.981 4.170 0.126 0.000 0.245 179 I C 2.973 179.017 176.117 -0.122 0.000 1.102 179 I CA 0.990 62.298 61.300 0.013 0.000 1.385 179 I CB -0.331 37.715 38.000 0.076 0.000 1.064 179 I HN 0.351 nan 8.210 nan 0.000 0.414 180 A N 0.446 123.235 122.820 -0.052 0.000 1.908 180 A HA -0.250 4.145 4.320 0.126 0.000 0.218 180 A C 2.167 179.692 177.584 -0.098 0.000 1.181 180 A CA 1.834 53.830 52.037 -0.068 0.000 0.627 180 A CB -0.630 18.360 19.000 -0.018 0.000 0.818 180 A HN 0.485 nan 8.150 nan 0.000 0.445 181 E N -0.779 119.376 120.200 -0.076 0.000 2.347 181 E HA 0.036 4.461 4.350 0.126 0.000 0.196 181 E C 1.907 178.422 176.600 -0.141 0.000 1.008 181 E CA 0.617 56.975 56.400 -0.070 0.000 0.852 181 E CB -0.118 29.571 29.700 -0.018 0.000 0.783 181 E HN 0.656 nan 8.360 nan 0.000 0.505 182 A N 1.121 123.787 122.820 -0.256 0.000 2.035 182 A HA 0.082 4.477 4.320 0.126 0.000 0.208 182 A C 1.963 179.240 177.584 -0.513 0.000 1.206 182 A CA -0.007 51.779 52.037 -0.419 0.000 0.773 182 A CB -0.084 18.544 19.000 -0.620 0.000 0.878 182 A HN 0.291 nan 8.150 nan 0.000 0.469 183 I N -4.830 115.453 120.570 -0.478 0.000 3.941 183 I HA 0.529 4.774 4.170 0.126 0.000 0.335 183 I C 0.976 176.987 176.117 -0.176 0.000 1.402 183 I CA 0.440 61.530 61.300 -0.350 0.000 1.112 183 I CB 0.267 38.067 38.000 -0.334 0.000 1.043 183 I HN 0.300 nan 8.210 nan 0.000 0.395 184 G N 1.558 110.270 108.800 -0.146 0.000 2.149 184 G HA2 -0.261 3.774 3.960 0.126 0.000 0.235 184 G HA3 -0.261 3.774 3.960 0.126 0.000 0.235 184 G C 0.067 174.926 174.900 -0.069 0.000 1.018 184 G CA 0.342 45.389 45.100 -0.088 0.000 0.728 184 G HN 0.663 nan 8.290 nan 0.000 0.508 185 S N -0.975 114.681 115.700 -0.074 0.000 2.677 185 S HA 0.861 5.406 4.470 0.126 0.000 0.304 185 S C 0.801 175.376 174.600 -0.040 0.000 1.108 185 S CA 0.773 58.942 58.200 -0.053 0.000 0.944 185 S CB 1.425 64.591 63.200 -0.055 0.000 1.127 185 S HN 1.418 nan 8.310 nan 0.000 0.511 186 T N -0.051 114.487 114.554 -0.027 0.000 2.788 186 T HA 0.319 4.745 4.350 0.126 0.000 0.287 186 T C 1.158 175.857 174.700 -0.001 0.000 1.007 186 T CA -0.321 61.771 62.100 -0.014 0.000 1.005 186 T CB 0.521 69.384 68.868 -0.009 0.000 1.012 186 T HN 0.745 nan 8.240 nan 0.000 0.530 187 R N -0.017 120.492 120.500 0.016 0.000 2.090 187 R HA 0.022 4.437 4.340 0.126 0.000 0.228 187 R C 2.187 178.522 176.300 0.057 0.000 1.110 187 R CA 0.867 56.995 56.100 0.047 0.000 0.973 187 R CB -0.631 29.701 30.300 0.055 0.000 0.869 187 R HN 0.584 nan 8.270 nan 0.000 0.440 188 V N 0.631 120.566 119.914 0.036 0.000 2.287 188 V HA -0.280 3.915 4.120 0.126 0.000 0.248 188 V C 2.093 178.204 176.094 0.028 0.000 1.053 188 V CA 2.410 64.732 62.300 0.036 0.000 1.027 188 V CB -0.508 31.326 31.823 0.019 0.000 0.646 188 V HN 0.502 nan 8.190 nan 0.000 0.447 189 T N -0.189 114.372 114.554 0.011 0.000 2.665 189 T HA -0.212 4.213 4.350 0.126 0.000 0.268 189 T C 1.913 176.605 174.700 -0.012 0.000 1.035 189 T CA 1.818 63.917 62.100 -0.002 0.000 1.151 189 T CB -0.354 68.507 68.868 -0.012 0.000 0.862 189 T HN 0.280 nan 8.240 nan 0.000 0.438 190 V N 1.484 121.388 119.914 -0.017 0.000 2.332 190 V HA -0.223 3.972 4.120 0.126 0.000 0.248 190 V C 2.785 178.817 176.094 -0.104 0.000 1.055 190 V CA 2.182 64.444 62.300 -0.062 0.000 1.038 190 V CB -1.195 30.592 31.823 -0.060 0.000 0.651 190 V HN 0.561 nan 8.190 nan 0.000 0.450 191 T N -0.351 114.209 114.554 0.010 0.000 2.684 191 T HA -0.278 4.147 4.350 0.126 0.000 0.267 191 T C 2.027 176.739 174.700 0.020 0.000 1.036 191 T CA 2.066 64.221 62.100 0.092 0.000 1.148 191 T CB -0.296 68.709 68.868 0.228 0.000 0.863 191 T HN 0.468 nan 8.240 nan 0.000 0.436 192 R N 0.560 121.070 120.500 0.016 0.000 2.081 192 R HA 0.016 4.431 4.340 0.126 0.000 0.235 192 R C 2.413 178.707 176.300 -0.009 0.000 1.131 192 R CA 1.143 57.249 56.100 0.009 0.000 0.960 192 R CB -0.433 29.872 30.300 0.008 0.000 0.856 192 R HN 0.354 nan 8.270 nan 0.000 0.436 193 L N 0.647 121.854 121.223 -0.027 0.000 2.017 193 L HA -0.185 4.230 4.340 0.126 0.000 0.208 193 L C 2.499 179.343 176.870 -0.044 0.000 1.073 193 L CA 1.195 56.015 54.840 -0.033 0.000 0.745 193 L CB -0.393 41.642 42.059 -0.040 0.000 0.894 193 L HN 0.291 nan 8.230 nan 0.000 0.432 194 L N -0.551 120.622 121.223 -0.082 0.000 2.083 194 L HA -0.160 4.255 4.340 0.126 0.000 0.209 194 L C 2.591 179.442 176.870 -0.033 0.000 1.083 194 L CA 1.377 56.161 54.840 -0.094 0.000 0.752 194 L CB -1.023 40.901 42.059 -0.225 0.000 0.899 194 L HN 0.339 nan 8.230 nan 0.000 0.433 195 G N -0.664 108.130 108.800 -0.010 0.000 2.422 195 G HA2 -0.298 3.738 3.960 0.126 0.000 0.218 195 G HA3 -0.298 3.738 3.960 0.126 0.000 0.218 195 G C 1.184 176.091 174.900 0.012 0.000 1.140 195 G CA 0.939 46.050 45.100 0.017 0.000 0.775 195 G HN 0.391 nan 8.290 nan 0.000 0.545 196 D N 0.358 120.760 120.400 0.002 0.000 2.103 196 D HA -0.036 4.679 4.640 0.126 0.000 0.199 196 D C 2.508 178.812 176.300 0.006 0.000 0.978 196 D CA 0.459 54.461 54.000 0.004 0.000 0.829 196 D CB -0.248 40.551 40.800 -0.001 0.000 0.981 196 D HN 0.267 nan 8.370 nan 0.000 0.464 197 L N -0.219 121.004 121.223 0.000 0.000 2.127 197 L HA -0.137 4.279 4.340 0.126 0.000 0.211 197 L C 2.653 179.538 176.870 0.025 0.000 1.089 197 L CA 1.110 55.954 54.840 0.007 0.000 0.757 197 L CB -0.301 41.755 42.059 -0.006 0.000 0.899 197 L HN 0.052 nan 8.230 nan 0.000 0.434 198 R N -0.644 119.872 120.500 0.027 0.000 2.057 198 R HA -0.069 4.347 4.340 0.126 0.000 0.224 198 R C 2.220 178.544 176.300 0.039 0.000 1.136 198 R CA 0.615 56.742 56.100 0.045 0.000 0.968 198 R CB -0.232 30.096 30.300 0.047 0.000 0.863 198 R HN 0.221 nan 8.270 nan 0.000 0.433 199 E N 1.411 121.627 120.200 0.028 0.000 2.136 199 E HA -0.262 4.163 4.350 0.126 0.000 0.208 199 E C 1.537 178.149 176.600 0.019 0.000 1.035 199 E CA 1.663 58.076 56.400 0.021 0.000 0.838 199 E CB -0.115 29.594 29.700 0.016 0.000 0.748 199 E HN 0.343 nan 8.360 nan 0.000 0.459 200 K N 0.198 120.611 120.400 0.021 0.000 2.487 200 K HA 0.041 4.436 4.320 0.126 0.000 0.192 200 K C 0.328 176.946 176.600 0.030 0.000 1.027 200 K CA 0.050 56.349 56.287 0.020 0.000 1.054 200 K CB 0.212 32.722 32.500 0.016 0.000 0.824 200 K HN 0.043 nan 8.250 nan 0.000 0.510 201 K N -0.550 119.879 120.400 0.048 0.000 3.230 201 K HA -0.219 4.176 4.320 0.126 0.000 0.285 201 K C 0.449 177.139 176.600 0.149 0.000 1.196 201 K CA 0.843 57.174 56.287 0.074 0.000 0.838 201 K CB -1.619 30.883 32.500 0.003 0.000 1.262 201 K HN 0.219 nan 8.250 nan 0.000 0.492 202 M N 0.155 119.834 119.600 0.133 0.000 2.514 202 M HA 0.157 4.712 4.480 0.126 0.000 0.258 202 M C 0.980 177.359 176.300 0.133 0.000 1.119 202 M CA 0.643 56.026 55.300 0.139 0.000 1.111 202 M CB 0.157 32.790 32.600 0.056 0.000 1.390 202 M HN 0.360 nan 8.290 nan 0.000 0.475 203 I N -3.500 117.139 120.570 0.115 0.000 3.006 203 I HA 0.641 4.886 4.170 0.126 0.000 0.306 203 I C -1.194 174.938 176.117 0.024 0.000 1.250 203 I CA -0.845 60.415 61.300 -0.067 0.000 0.996 203 I CB 2.390 40.349 38.000 -0.067 0.000 1.261 203 I HN -0.254 nan 8.210 nan 0.000 0.442 204 S N 4.673 120.332 115.700 -0.069 0.000 2.600 204 S HA 0.765 5.310 4.470 0.126 0.000 0.300 204 S C -0.557 174.056 174.600 0.021 0.000 1.087 204 S CA -0.724 57.510 58.200 0.056 0.000 0.965 204 S CB 2.044 65.323 63.200 0.132 0.000 1.089 204 S HN 0.536 nan 8.310 nan 0.000 0.496 205 I N 2.051 122.662 120.570 0.068 0.000 2.533 205 I HA 0.403 4.648 4.170 0.126 0.000 0.290 205 I C -1.145 175.056 176.117 0.140 0.000 1.056 205 I CA -0.466 60.881 61.300 0.078 0.000 1.057 205 I CB 1.972 40.016 38.000 0.074 0.000 1.240 205 I HN 0.715 nan 8.210 nan 0.000 0.423 206 H N 5.809 124.888 119.070 0.015 0.000 2.840 206 H HA 0.333 4.964 4.556 0.125 0.000 0.340 206 H C -0.722 174.610 175.328 0.007 0.000 1.004 206 H CA -0.777 55.279 56.048 0.013 0.000 1.288 206 H CB 1.266 31.036 29.762 0.012 0.000 1.607 206 H HN 0.485 nan 8.280 nan 0.000 0.522 207 K N 5.021 125.135 120.400 -0.477 0.000 3.213 207 K HA -0.325 4.070 4.320 0.126 0.000 0.266 207 K C -0.061 176.451 176.600 -0.148 0.000 0.911 207 K CA 1.080 57.166 56.287 -0.335 0.000 0.684 207 K CB -0.778 31.462 32.500 -0.433 0.000 1.402 207 K HN 0.939 nan 8.250 nan 0.000 0.465 208 K N -2.463 117.895 120.400 -0.070 0.000 3.547 208 K HA -0.197 4.198 4.320 0.126 0.000 0.309 208 K C -0.443 176.156 176.600 -0.002 0.000 1.324 208 K CA 1.400 57.678 56.287 -0.015 0.000 0.988 208 K CB -0.675 31.807 32.500 -0.031 0.000 1.261 208 K HN 0.221 nan 8.250 nan 0.000 0.444 209 K N 1.585 121.984 120.400 -0.003 0.000 2.285 209 K HA 0.327 4.723 4.320 0.126 0.000 0.286 209 K C 0.416 177.027 176.600 0.019 0.000 1.072 209 K CA -0.107 56.186 56.287 0.011 0.000 0.913 209 K CB 0.583 33.100 32.500 0.028 0.000 1.067 209 K HN 0.181 nan 8.250 nan 0.000 0.479 210 I N 2.433 123.000 120.570 -0.006 0.000 2.395 210 I HA 0.091 4.336 4.170 0.126 0.000 0.289 210 I C 0.344 176.423 176.117 -0.063 0.000 1.023 210 I CA -0.174 61.108 61.300 -0.029 0.000 1.350 210 I CB 1.123 39.098 38.000 -0.040 0.000 1.409 210 I HN 0.321 nan 8.210 nan 0.000 0.507 211 T N 5.906 120.394 114.554 -0.110 0.000 2.771 211 T HA 0.387 4.813 4.350 0.126 0.000 0.281 211 T C -0.169 174.333 174.700 -0.330 0.000 0.982 211 T CA -0.434 61.554 62.100 -0.188 0.000 0.978 211 T CB 1.647 70.399 68.868 -0.192 0.000 0.930 211 T HN 0.193 nan 8.240 nan 0.000 0.447 212 V N 4.936 124.701 119.914 -0.249 0.000 2.370 212 V HA 0.213 4.408 4.120 0.126 0.000 0.279 212 V C 1.029 176.998 176.094 -0.208 0.000 1.029 212 V CA -0.617 61.549 62.300 -0.222 0.000 0.870 212 V CB 0.964 32.722 31.823 -0.109 0.000 0.984 212 V HN 0.908 nan 8.190 nan 0.000 0.451 213 H N 3.232 122.298 119.070 -0.008 0.000 2.333 213 H HA 0.062 4.694 4.556 0.127 0.000 0.302 213 H C 1.093 176.416 175.328 -0.008 0.000 1.075 213 H CA 1.039 57.084 56.048 -0.007 0.000 1.348 213 H CB 0.413 30.172 29.762 -0.005 0.000 1.393 213 H HN 0.377 nan 8.280 nan 0.000 0.509 214 K N 0.767 121.229 120.400 0.103 0.000 2.877 214 K HA 0.220 4.615 4.320 0.126 0.000 0.176 214 K C -2.130 174.484 176.600 0.023 0.000 1.075 214 K CA -2.270 54.050 56.287 0.055 0.000 0.939 214 K CB 0.810 33.338 32.500 0.048 0.000 1.237 214 K HN -0.072 nan 8.250 nan 0.000 0.607 215 P HA -0.268 nan 4.420 nan 0.000 0.215 215 P C 1.338 178.636 177.300 -0.003 0.000 1.163 215 P CA 1.711 64.807 63.100 -0.007 0.000 0.894 215 P CB -0.075 31.617 31.700 -0.014 0.000 0.791 216 V N -2.623 117.292 119.914 0.001 0.000 2.282 216 V HA -0.274 3.921 4.120 0.126 0.000 0.249 216 V C 1.946 178.042 176.094 0.004 0.000 1.057 216 V CA 2.962 65.263 62.300 0.001 0.000 1.032 216 V CB -2.516 29.309 31.823 0.003 0.000 0.645 216 V HN 0.096 nan 8.190 nan 0.000 0.447 217 T N 0.908 115.466 114.554 0.007 0.000 2.915 217 T HA 0.089 4.514 4.350 0.126 0.000 0.269 217 T C 1.887 176.590 174.700 0.005 0.000 1.071 217 T CA 1.683 63.788 62.100 0.007 0.000 1.132 217 T CB -0.389 68.485 68.868 0.010 0.000 0.878 217 T HN 0.442 nan 8.240 nan 0.000 0.479 218 L N 1.494 122.719 121.223 0.003 0.000 2.275 218 L HA -0.003 4.412 4.340 0.126 0.000 0.215 218 L C 1.442 178.309 176.870 -0.005 0.000 1.119 218 L CA 0.589 55.427 54.840 -0.003 0.000 0.790 218 L CB -0.566 41.488 42.059 -0.009 0.000 0.919 218 L HN 0.187 nan 8.230 nan 0.000 0.443 219 S N 0.695 116.394 115.700 -0.001 0.000 3.593 219 S HA 0.154 4.700 4.470 0.126 0.000 0.224 219 S C 0.532 175.138 174.600 0.010 0.000 1.333 219 S CA -0.039 58.164 58.200 0.005 0.000 1.164 219 S CB -0.534 62.670 63.200 0.005 0.000 1.281 219 S HN 0.273 nan 8.310 nan 0.000 0.457 220 R N 0.000 120.506 120.500 0.009 0.000 2.786 220 R HA 0.000 4.415 4.340 0.126 0.000 0.208 220 R CA 0.000 56.108 56.100 0.013 0.000 0.921 220 R CB 0.000 30.305 30.300 0.009 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535