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 3c91_1_N DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.736 174.700 0.059 0.000 1.109 1 T CA 0.000 62.132 62.100 0.053 0.000 1.349 1 T CB 0.000 68.895 68.868 0.045 0.000 0.612 2 T N 2.320 116.906 114.554 0.053 0.000 3.105 2 T HA 0.732 5.081 4.350 -0.001 0.000 0.321 2 T C -0.511 174.210 174.700 0.035 0.000 1.135 2 T CA 0.308 62.441 62.100 0.056 0.000 1.053 2 T CB 1.537 70.453 68.868 0.080 0.000 1.133 2 T HN 1.232 nan 8.240 nan 0.000 0.463 3 T N 0.590 115.162 114.554 0.031 0.000 2.907 3 T HA 0.861 5.210 4.350 -0.001 0.000 0.290 3 T C -0.910 173.791 174.700 0.002 0.000 1.066 3 T CA -0.732 61.377 62.100 0.016 0.000 1.012 3 T CB 1.706 70.588 68.868 0.024 0.000 1.184 3 T HN 1.289 nan 8.240 nan 0.000 0.522 4 V N 0.122 120.031 119.914 -0.009 0.000 2.882 4 V HA 0.755 4.874 4.120 -0.001 0.000 0.295 4 V C -0.467 175.613 176.094 -0.022 0.000 1.273 4 V CA 0.202 62.481 62.300 -0.034 0.000 0.949 4 V CB 1.548 33.335 31.823 -0.061 0.000 1.071 4 V HN 1.530 nan 8.190 nan 0.000 0.432 5 G N 5.350 114.139 108.800 -0.018 0.000 2.452 5 G HA2 0.807 4.766 3.960 -0.001 0.000 0.324 5 G HA3 0.807 4.766 3.960 -0.001 0.000 0.324 5 G C -1.437 173.452 174.900 -0.018 0.000 1.214 5 G CA -0.601 44.499 45.100 -0.000 0.000 0.947 5 G HN 1.149 nan 8.290 nan 0.000 0.478 6 I N 0.488 121.048 120.570 -0.017 0.000 2.722 6 I HA 0.579 4.748 4.170 -0.001 0.000 0.295 6 I C -0.791 175.324 176.117 -0.003 0.000 1.161 6 I CA -0.528 60.747 61.300 -0.042 0.000 1.032 6 I CB 2.505 40.454 38.000 -0.086 0.000 1.244 6 I HN 0.449 nan 8.210 nan 0.000 0.421 7 T N 7.569 122.126 114.554 0.005 0.000 2.855 7 T HA 0.767 5.116 4.350 -0.001 0.000 0.281 7 T C -1.176 173.607 174.700 0.138 0.000 1.007 7 T CA -0.387 61.743 62.100 0.050 0.000 1.009 7 T CB 1.238 70.126 68.868 0.033 0.000 0.983 7 T HN 0.458 nan 8.240 nan 0.000 0.455 8 L N 1.537 122.820 121.223 0.101 0.000 2.592 8 L HA 0.728 5.067 4.340 -0.001 0.000 0.258 8 L C 0.241 177.135 176.870 0.040 0.000 0.926 8 L CA -1.295 53.609 54.840 0.107 0.000 0.885 8 L CB 1.020 43.152 42.059 0.122 0.000 1.380 8 L HN 0.454 nan 8.230 nan 0.000 0.415 9 K N 1.136 121.551 120.400 0.025 0.000 5.240 9 K HA -0.301 4.018 4.320 -0.001 0.000 0.296 9 K C 0.389 176.982 176.600 -0.012 0.000 0.663 9 K CA 2.648 58.935 56.287 0.001 0.000 1.051 9 K CB -1.121 31.376 32.500 -0.005 0.000 0.767 9 K HN 1.037 nan 8.250 nan 0.000 0.850 10 D N 0.348 120.740 120.400 -0.013 0.000 2.891 10 D HA 0.543 5.182 4.640 -0.001 0.000 0.332 10 D C -0.970 175.320 176.300 -0.017 0.000 1.369 10 D CA 0.725 54.711 54.000 -0.023 0.000 0.827 10 D CB 0.551 41.337 40.800 -0.023 0.000 1.141 10 D HN 0.514 nan 8.370 nan 0.000 0.464 11 A N -0.467 122.347 122.820 -0.009 0.000 2.586 11 A HA 0.682 5.002 4.320 -0.001 0.000 0.290 11 A C -1.704 175.885 177.584 0.009 0.000 1.086 11 A CA -0.712 51.326 52.037 0.001 0.000 0.665 11 A CB 1.860 20.862 19.000 0.003 0.000 1.279 11 A HN 0.039 nan 8.150 nan 0.000 0.423 12 V N 0.883 120.807 119.914 0.018 0.000 2.841 12 V HA 0.818 4.938 4.120 -0.001 0.000 0.310 12 V C -1.527 174.573 176.094 0.010 0.000 1.090 12 V CA -0.643 61.672 62.300 0.025 0.000 0.930 12 V CB 1.517 33.369 31.823 0.048 0.000 1.014 12 V HN 0.818 nan 8.190 nan 0.000 0.425 13 I N 6.476 127.047 120.570 0.003 0.000 2.569 13 I HA 0.614 4.783 4.170 -0.001 0.000 0.296 13 I C -0.293 175.814 176.117 -0.016 0.000 1.028 13 I CA -0.637 60.650 61.300 -0.023 0.000 1.082 13 I CB 2.227 40.213 38.000 -0.023 0.000 1.264 13 I HN 0.499 nan 8.210 nan 0.000 0.429 14 M N 4.033 123.615 119.600 -0.031 0.000 2.550 14 M HA 0.837 5.316 4.480 -0.001 0.000 0.292 14 M C -1.060 175.221 176.300 -0.032 0.000 1.221 14 M CA -0.534 54.759 55.300 -0.012 0.000 0.873 14 M CB 2.815 35.432 32.600 0.029 0.000 1.727 14 M HN 0.750 nan 8.290 nan 0.000 0.459 15 A N 0.892 123.697 122.820 -0.024 0.000 2.612 15 A HA 0.948 5.268 4.320 -0.001 0.000 0.293 15 A C -0.978 176.592 177.584 -0.024 0.000 1.075 15 A CA -0.553 51.465 52.037 -0.032 0.000 0.680 15 A CB 1.891 20.870 19.000 -0.035 0.000 1.279 15 A HN 0.843 nan 8.150 nan 0.000 0.411 16 T N -1.505 113.031 114.554 -0.030 0.000 2.821 16 T HA 0.690 5.039 4.350 -0.001 0.000 0.306 16 T C -0.366 174.320 174.700 -0.023 0.000 1.313 16 T CA -0.262 61.824 62.100 -0.023 0.000 1.012 16 T CB 1.439 70.285 68.868 -0.035 0.000 1.298 16 T HN 1.077 nan 8.240 nan 0.000 0.502 17 E N 1.280 121.475 120.200 -0.009 0.000 3.837 17 E HA 0.611 4.960 4.350 -0.001 0.000 0.280 17 E C 0.545 177.138 176.600 -0.012 0.000 1.282 17 E CA -0.901 55.495 56.400 -0.006 0.000 1.431 17 E CB 0.346 30.052 29.700 0.009 0.000 1.509 17 E HN 0.889 nan 8.360 nan 0.000 0.728 18 R N -0.707 119.791 120.500 -0.002 0.000 2.490 18 R HA 0.242 4.582 4.340 -0.001 0.000 0.410 18 R C -0.570 175.740 176.300 0.017 0.000 0.876 18 R CA -0.502 55.596 56.100 -0.004 0.000 1.061 18 R CB -0.094 30.194 30.300 -0.021 0.000 1.553 18 R HN 0.434 nan 8.270 nan 0.000 0.593 19 R N 1.501 122.017 120.500 0.027 0.000 2.254 19 R HA 0.398 4.738 4.340 -0.001 0.000 0.318 19 R C -0.729 175.598 176.300 0.045 0.000 1.031 19 R CA -0.432 55.692 56.100 0.040 0.000 0.905 19 R CB 1.878 32.201 30.300 0.038 0.000 1.050 19 R HN 0.099 nan 8.270 nan 0.000 0.456 20 V N 3.295 123.245 119.914 0.060 0.000 2.409 20 V HA 0.509 4.629 4.120 -0.001 0.000 0.291 20 V C -1.021 175.090 176.094 0.029 0.000 1.020 20 V CA -0.112 62.224 62.300 0.060 0.000 0.848 20 V CB 1.592 33.468 31.823 0.088 0.000 0.990 20 V HN 0.952 nan 8.190 nan 0.000 0.430 21 T N 6.618 121.179 114.554 0.011 0.000 2.916 21 T HA 0.547 4.896 4.350 -0.001 0.000 0.292 21 T C -0.633 174.047 174.700 -0.033 0.000 1.055 21 T CA -0.725 61.362 62.100 -0.022 0.000 1.009 21 T CB 1.635 70.519 68.868 0.026 0.000 1.118 21 T HN 0.933 nan 8.240 nan 0.000 0.497 22 M N 4.267 123.824 119.600 -0.072 0.000 2.065 22 M HA 0.321 4.800 4.480 -0.001 0.000 0.332 22 M C 0.092 176.420 176.300 0.046 0.000 0.988 22 M CA 0.056 55.331 55.300 -0.042 0.000 0.944 22 M CB -0.695 31.827 32.600 -0.130 0.000 1.357 22 M HN 1.063 nan 8.290 nan 0.000 0.388 23 E N 0.856 121.086 120.200 0.050 0.000 2.967 23 E HA -0.319 4.030 4.350 -0.001 0.000 0.371 23 E C 0.093 176.742 176.600 0.082 0.000 1.444 23 E CA 1.897 58.337 56.400 0.065 0.000 1.223 23 E CB -1.075 28.669 29.700 0.073 0.000 1.674 23 E HN 0.921 nan 8.360 nan 0.000 0.528 24 N N 1.416 120.179 118.700 0.105 0.000 2.356 24 N HA -0.032 4.707 4.740 -0.001 0.000 0.178 24 N C 0.480 176.092 175.510 0.169 0.000 1.075 24 N CA 0.207 53.318 53.050 0.102 0.000 0.889 24 N CB 0.150 38.678 38.487 0.069 0.000 0.999 24 N HN 0.188 nan 8.380 nan 0.000 0.464 25 F N 3.881 123.828 119.950 -0.005 0.000 2.541 25 F HA 0.268 4.794 4.527 -0.002 0.000 0.347 25 F C 0.405 176.190 175.800 -0.025 0.000 1.242 25 F CA -2.132 55.857 58.000 -0.018 0.000 1.123 25 F CB -0.206 38.780 39.000 -0.023 0.000 1.354 25 F HN -0.102 nan 8.300 nan 0.000 0.621 26 I N 8.769 129.560 120.570 0.368 0.000 2.372 26 I HA -0.051 4.119 4.170 -0.001 0.000 0.298 26 I C 0.844 176.999 176.117 0.064 0.000 1.137 26 I CA 0.327 61.708 61.300 0.135 0.000 1.314 26 I CB 0.499 38.565 38.000 0.109 0.000 1.444 26 I HN 0.833 nan 8.210 nan 0.000 0.541 27 M N 7.049 126.455 119.600 -0.323 0.000 2.435 27 M HA 0.045 4.524 4.480 -0.001 0.000 0.265 27 M C -0.427 175.514 176.300 -0.599 0.000 1.104 27 M CA 0.994 55.910 55.300 -0.639 0.000 1.140 27 M CB 0.208 32.117 32.600 -1.153 0.000 1.372 27 M HN 0.482 nan 8.290 nan 0.000 0.456 28 H N 0.763 119.791 119.070 -0.069 0.000 2.906 28 H HA 0.266 4.821 4.556 -0.002 0.000 0.324 28 H C -0.281 175.043 175.328 -0.007 0.000 0.973 28 H CA -0.345 55.686 56.048 -0.030 0.000 1.321 28 H CB 1.287 31.026 29.762 -0.039 0.000 1.535 28 H HN 0.160 nan 8.280 nan 0.000 0.518 29 K N 1.552 122.018 120.400 0.110 0.000 2.366 29 K HA 0.005 4.325 4.320 -0.001 0.000 0.198 29 K C -0.127 176.507 176.600 0.057 0.000 1.044 29 K CA 0.719 57.048 56.287 0.070 0.000 0.973 29 K CB 0.249 32.781 32.500 0.053 0.000 0.767 29 K HN 0.371 nan 8.250 nan 0.000 0.475 30 N N 0.740 119.478 118.700 0.064 0.000 2.804 30 N HA 0.175 4.914 4.740 -0.001 0.000 0.251 30 N C -0.719 174.799 175.510 0.014 0.000 1.250 30 N CA -0.439 52.629 53.050 0.031 0.000 0.820 30 N CB 1.824 40.324 38.487 0.022 0.000 1.156 30 N HN 0.093 nan 8.380 nan 0.000 0.512 31 G N 0.416 109.222 108.800 0.010 0.000 2.531 31 G HA2 0.417 4.376 3.960 -0.001 0.000 0.313 31 G HA3 0.417 4.376 3.960 -0.001 0.000 0.313 31 G C -0.816 174.063 174.900 -0.036 0.000 1.238 31 G CA -0.404 44.690 45.100 -0.010 0.000 0.994 31 G HN 0.230 nan 8.290 nan 0.000 0.493 32 K N -0.430 119.939 120.400 -0.052 0.000 2.345 32 K HA 0.437 4.756 4.320 -0.001 0.000 0.255 32 K C -0.270 176.171 176.600 -0.266 0.000 0.934 32 K CA -0.617 55.565 56.287 -0.175 0.000 0.801 32 K CB 1.257 33.638 32.500 -0.198 0.000 1.137 32 K HN 0.382 nan 8.250 nan 0.000 0.424 33 K N 2.992 123.197 120.400 -0.325 0.000 2.438 33 K HA 0.167 4.486 4.320 -0.001 0.000 0.206 33 K C -0.667 175.723 176.600 -0.350 0.000 1.081 33 K CA -0.368 55.770 56.287 -0.248 0.000 1.053 33 K CB 0.652 33.109 32.500 -0.072 0.000 0.908 33 K HN 0.247 nan 8.250 nan 0.000 0.556 34 L N 0.965 121.840 121.223 -0.581 0.000 2.356 34 L HA 0.557 4.896 4.340 -0.001 0.000 0.277 34 L C -1.653 174.883 176.870 -0.556 0.000 0.996 34 L CA -0.624 54.004 54.840 -0.353 0.000 0.822 34 L CB 0.699 42.674 42.059 -0.140 0.000 1.256 34 L HN -0.111 nan 8.230 nan 0.000 0.413 35 F N 2.486 122.484 119.950 0.080 0.000 2.565 35 F HA 0.491 5.017 4.527 -0.002 0.000 0.313 35 F C -0.001 175.749 175.800 -0.083 0.000 1.091 35 F CA -0.585 57.425 58.000 0.016 0.000 0.915 35 F CB 1.854 40.837 39.000 -0.028 0.000 1.208 35 F HN 0.485 nan 8.300 nan 0.000 0.453 36 Q N 2.736 122.453 119.800 -0.139 0.000 2.288 36 Q HA 0.401 4.740 4.340 -0.001 0.000 0.254 36 Q C -0.112 175.729 176.000 -0.265 0.000 0.932 36 Q CA 0.054 55.421 55.803 -0.726 0.000 0.902 36 Q CB 1.118 29.151 28.738 -1.176 0.000 1.203 36 Q HN 0.954 nan 8.270 nan 0.000 0.415 37 I N 1.847 122.288 120.570 -0.215 0.000 4.227 37 I HA 0.249 4.418 4.170 -0.001 0.000 0.334 37 I C -0.866 175.182 176.117 -0.116 0.000 1.341 37 I CA 0.237 61.467 61.300 -0.117 0.000 1.123 37 I CB 0.737 38.700 38.000 -0.061 0.000 1.097 37 I HN 0.763 nan 8.210 nan 0.000 0.399 38 D N -1.570 118.743 120.400 -0.144 0.000 2.783 38 D HA 0.022 4.661 4.640 -0.001 0.000 0.253 38 D C 0.943 177.159 176.300 -0.139 0.000 1.206 38 D CA 0.426 54.362 54.000 -0.107 0.000 0.740 38 D CB 1.011 41.780 40.800 -0.052 0.000 1.313 38 D HN 0.049 nan 8.370 nan 0.000 0.427 39 T N -0.403 114.050 114.554 -0.169 0.000 2.701 39 T HA -0.286 4.063 4.350 -0.001 0.000 0.265 39 T C 1.210 175.675 174.700 -0.392 0.000 1.032 39 T CA 1.595 63.500 62.100 -0.325 0.000 1.158 39 T CB -0.493 68.097 68.868 -0.463 0.000 0.854 39 T HN 0.444 nan 8.240 nan 0.000 0.463 40 Y N 1.787 122.116 120.300 0.049 0.000 2.699 40 Y HA 0.615 5.164 4.550 -0.002 0.000 0.282 40 Y C 0.656 176.616 175.900 0.101 0.000 1.058 40 Y CA -0.907 57.247 58.100 0.089 0.000 1.194 40 Y CB 0.426 38.929 38.460 0.073 0.000 1.193 40 Y HN 0.431 nan 8.280 nan 0.000 0.562 41 T N -1.427 113.235 114.554 0.181 0.000 2.957 41 T HA 0.738 5.087 4.350 -0.001 0.000 0.336 41 T C -0.595 174.162 174.700 0.095 0.000 1.462 41 T CA -0.287 61.909 62.100 0.160 0.000 1.073 41 T CB 1.258 70.185 68.868 0.099 0.000 1.319 41 T HN 0.332 nan 8.240 nan 0.000 0.485 42 G N 2.281 111.202 108.800 0.202 0.000 2.605 42 G HA2 0.744 4.703 3.960 -0.001 0.000 0.296 42 G HA3 0.744 4.703 3.960 -0.001 0.000 0.296 42 G C -1.517 173.485 174.900 0.170 0.000 1.304 42 G CA -0.831 44.399 45.100 0.217 0.000 0.941 42 G HN 0.913 nan 8.290 nan 0.000 0.475 43 M N 1.133 120.837 119.600 0.175 0.000 2.433 43 M HA 0.571 5.050 4.480 -0.001 0.000 0.290 43 M C -0.802 175.612 176.300 0.190 0.000 1.173 43 M CA -0.658 54.734 55.300 0.155 0.000 0.905 43 M CB 2.567 35.236 32.600 0.115 0.000 1.692 43 M HN 0.703 nan 8.290 nan 0.000 0.462 44 T N 2.209 116.847 114.554 0.141 0.000 2.792 44 T HA 0.648 4.997 4.350 -0.001 0.000 0.280 44 T C -0.549 174.225 174.700 0.123 0.000 0.990 44 T CA -0.650 61.519 62.100 0.116 0.000 0.960 44 T CB 0.983 69.893 68.868 0.069 0.000 0.939 44 T HN 0.615 nan 8.240 nan 0.000 0.439 45 I N 2.527 123.188 120.570 0.151 0.000 2.566 45 I HA 0.702 4.871 4.170 -0.001 0.000 0.303 45 I C 0.108 176.280 176.117 0.090 0.000 0.983 45 I CA -0.638 60.745 61.300 0.138 0.000 1.235 45 I CB 1.575 39.713 38.000 0.229 0.000 1.386 45 I HN 1.047 nan 8.210 nan 0.000 0.494 46 A N 3.980 126.844 122.820 0.073 0.000 2.530 46 A HA 0.741 5.060 4.320 -0.001 0.000 0.297 46 A C -0.368 177.248 177.584 0.054 0.000 1.059 46 A CA 0.257 52.330 52.037 0.059 0.000 0.782 46 A CB 1.022 20.055 19.000 0.055 0.000 1.301 46 A HN 1.123 nan 8.150 nan 0.000 0.394 47 G N -0.030 108.799 108.800 0.049 0.000 2.225 47 G HA2 0.454 4.413 3.960 -0.001 0.000 0.203 47 G HA3 0.454 4.413 3.960 -0.001 0.000 0.203 47 G C -1.070 173.855 174.900 0.042 0.000 1.335 47 G CA -0.186 44.940 45.100 0.045 0.000 1.183 47 G HN 2.127 nan 8.290 nan 0.000 0.488 48 L N 2.206 123.453 121.223 0.041 0.000 2.433 48 L HA 0.488 4.827 4.340 -0.001 0.000 0.275 48 L C 2.092 178.983 176.870 0.035 0.000 1.128 48 L CA 0.752 55.612 54.840 0.033 0.000 0.875 48 L CB 0.710 42.787 42.059 0.029 0.000 1.171 48 L HN 1.432 nan 8.230 nan 0.000 0.463 49 V N 3.954 123.886 119.914 0.030 0.000 2.231 49 V HA -0.208 3.911 4.120 -0.001 0.000 0.250 49 V C 2.145 178.246 176.094 0.011 0.000 1.058 49 V CA 1.986 64.302 62.300 0.027 0.000 1.022 49 V CB -2.241 29.594 31.823 0.021 0.000 0.640 49 V HN 0.867 nan 8.190 nan 0.000 0.445 50 G N 0.488 109.291 108.800 0.004 0.000 2.631 50 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.219 50 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.219 50 G C 1.225 176.123 174.900 -0.003 0.000 1.214 50 G CA 1.474 46.569 45.100 -0.008 0.000 0.785 50 G HN 0.578 nan 8.290 nan 0.000 0.596 51 D N 0.918 121.339 120.400 0.034 0.000 2.104 51 D HA -0.073 4.566 4.640 -0.001 0.000 0.194 51 D C 2.873 179.200 176.300 0.045 0.000 0.994 51 D CA 1.440 55.506 54.000 0.110 0.000 0.830 51 D CB -0.754 40.149 40.800 0.172 0.000 0.959 51 D HN 0.320 nan 8.370 nan 0.000 0.452 52 A N 0.944 123.777 122.820 0.022 0.000 1.859 52 A HA -0.313 4.006 4.320 -0.001 0.000 0.217 52 A C 2.171 179.704 177.584 -0.086 0.000 1.198 52 A CA 2.206 54.237 52.037 -0.010 0.000 0.629 52 A CB -0.892 18.130 19.000 0.037 0.000 0.830 52 A HN 0.280 nan 8.150 nan 0.000 0.446 53 Q N -0.968 118.780 119.800 -0.088 0.000 2.002 53 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 53 Q C 2.223 178.083 176.000 -0.233 0.000 0.988 53 Q CA 1.813 57.518 55.803 -0.164 0.000 0.843 53 Q CB -0.672 28.001 28.738 -0.108 0.000 0.908 53 Q HN 0.551 nan 8.270 nan 0.000 0.420 54 V N 0.753 120.530 119.914 -0.229 0.000 2.282 54 V HA -0.269 3.850 4.120 -0.001 0.000 0.249 54 V C 2.077 177.816 176.094 -0.592 0.000 1.057 54 V CA 1.776 63.836 62.300 -0.400 0.000 1.032 54 V CB -0.432 31.165 31.823 -0.377 0.000 0.645 54 V HN 0.353 nan 8.190 nan 0.000 0.447 55 L N -0.219 120.737 121.223 -0.444 0.000 2.042 55 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 55 L C 2.602 179.310 176.870 -0.271 0.000 1.076 55 L CA 2.361 56.950 54.840 -0.419 0.000 0.749 55 L CB -0.888 40.952 42.059 -0.366 0.000 0.893 55 L HN 0.295 nan 8.230 nan 0.000 0.432 56 V N -0.432 119.318 119.914 -0.273 0.000 2.343 56 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 56 V C 2.747 178.700 176.094 -0.235 0.000 1.051 56 V CA 1.810 63.937 62.300 -0.288 0.000 1.036 56 V CB -0.276 31.237 31.823 -0.517 0.000 0.654 56 V HN 0.511 nan 8.190 nan 0.000 0.451 57 R N -1.429 118.936 120.500 -0.226 0.000 2.080 57 R HA -0.168 4.171 4.340 -0.001 0.000 0.236 57 R C 2.286 178.618 176.300 0.054 0.000 1.137 57 R CA 2.076 58.112 56.100 -0.107 0.000 0.943 57 R CB -0.717 29.529 30.300 -0.090 0.000 0.846 57 R HN 0.491 nan 8.270 nan 0.000 0.431 58 Y N 0.775 121.004 120.300 -0.119 0.000 2.030 58 Y HA -0.268 4.281 4.550 -0.001 0.000 0.274 58 Y C 2.432 178.267 175.900 -0.110 0.000 1.153 58 Y CA 1.143 59.181 58.100 -0.104 0.000 1.115 58 Y CB -0.944 37.446 38.460 -0.117 0.000 0.969 58 Y HN -0.006 nan 8.280 nan 0.000 0.488 59 M N 0.268 119.899 119.600 0.052 0.000 2.108 59 M HA -0.255 4.224 4.480 -0.001 0.000 0.257 59 M C 2.115 178.386 176.300 -0.049 0.000 1.071 59 M CA 1.694 56.974 55.300 -0.033 0.000 1.093 59 M CB -0.650 31.906 32.600 -0.073 0.000 1.345 59 M HN 0.140 nan 8.290 nan 0.000 0.403 60 K N -1.190 119.177 120.400 -0.055 0.000 1.978 60 K HA -0.145 4.175 4.320 -0.001 0.000 0.214 60 K C 1.892 178.470 176.600 -0.037 0.000 1.049 60 K CA 1.688 57.939 56.287 -0.061 0.000 0.939 60 K CB -0.387 32.065 32.500 -0.079 0.000 0.721 60 K HN 0.381 nan 8.250 nan 0.000 0.441 61 A N 1.193 124.002 122.820 -0.018 0.000 1.865 61 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 61 A C 2.035 179.611 177.584 -0.013 0.000 1.191 61 A CA 2.200 54.229 52.037 -0.013 0.000 0.623 61 A CB -0.789 18.206 19.000 -0.007 0.000 0.826 61 A HN 0.464 nan 8.150 nan 0.000 0.444 62 E N -0.391 119.795 120.200 -0.022 0.000 2.086 62 E HA -0.206 4.143 4.350 -0.001 0.000 0.200 62 E C 1.715 178.319 176.600 0.007 0.000 1.012 62 E CA 1.499 57.888 56.400 -0.019 0.000 0.812 62 E CB -0.397 29.277 29.700 -0.044 0.000 0.743 62 E HN 0.376 nan 8.360 nan 0.000 0.453 63 L N 0.895 122.102 121.223 -0.027 0.000 2.017 63 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 63 L C 2.460 179.352 176.870 0.038 0.000 1.073 63 L CA 2.146 56.967 54.840 -0.033 0.000 0.745 63 L CB -0.982 41.036 42.059 -0.069 0.000 0.894 63 L HN 0.293 nan 8.230 nan 0.000 0.432 64 E N -0.553 119.656 120.200 0.016 0.000 2.038 64 E HA -0.281 4.068 4.350 -0.001 0.000 0.195 64 E C 2.275 178.903 176.600 0.046 0.000 1.000 64 E CA 1.438 57.851 56.400 0.021 0.000 0.803 64 E CB -0.218 29.480 29.700 -0.003 0.000 0.750 64 E HN 0.270 nan 8.360 nan 0.000 0.448 65 L N 0.395 121.643 121.223 0.041 0.000 2.013 65 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 65 L C 2.324 179.236 176.870 0.070 0.000 1.073 65 L CA 2.052 56.914 54.840 0.037 0.000 0.753 65 L CB -0.819 41.252 42.059 0.021 0.000 0.890 65 L HN 0.317 nan 8.230 nan 0.000 0.432 66 Y N 0.297 120.578 120.300 -0.031 0.000 2.128 66 Y HA -0.317 4.233 4.550 -0.001 0.000 0.284 66 Y C 2.875 178.764 175.900 -0.019 0.000 1.154 66 Y CA 2.298 60.382 58.100 -0.026 0.000 1.149 66 Y CB -0.344 38.098 38.460 -0.029 0.000 0.976 66 Y HN 0.209 nan 8.280 nan 0.000 0.505 67 R N -0.378 120.276 120.500 0.256 0.000 2.083 67 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 67 R C 1.991 178.306 176.300 0.026 0.000 1.137 67 R CA 1.951 58.142 56.100 0.152 0.000 0.951 67 R CB -0.467 29.902 30.300 0.115 0.000 0.851 67 R HN 0.365 nan 8.270 nan 0.000 0.434 68 L N 1.135 122.364 121.223 0.011 0.000 1.970 68 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 68 L C 2.492 179.332 176.870 -0.050 0.000 1.071 68 L CA 1.879 56.709 54.840 -0.016 0.000 0.751 68 L CB -1.050 41.002 42.059 -0.012 0.000 0.889 68 L HN 0.267 nan 8.230 nan 0.000 0.432 69 Q N -1.202 118.550 119.800 -0.080 0.000 2.170 69 Q HA -0.165 4.174 4.340 -0.001 0.000 0.203 69 Q C 2.173 178.077 176.000 -0.159 0.000 0.976 69 Q CA 1.349 57.084 55.803 -0.113 0.000 0.858 69 Q CB -0.097 28.565 28.738 -0.127 0.000 0.907 69 Q HN 0.356 nan 8.270 nan 0.000 0.433 70 R N -0.433 119.923 120.500 -0.239 0.000 2.334 70 R HA 0.108 4.448 4.340 -0.001 0.000 0.216 70 R C 0.304 176.530 176.300 -0.122 0.000 0.905 70 R CA -0.058 55.886 56.100 -0.260 0.000 1.064 70 R CB 0.419 30.386 30.300 -0.556 0.000 1.046 70 R HN -0.024 nan 8.270 nan 0.000 0.508 71 R N -0.841 119.616 120.500 -0.071 0.000 4.000 71 R HA -0.160 4.179 4.340 -0.001 0.000 0.348 71 R C -1.052 175.256 176.300 0.013 0.000 1.204 71 R CA 1.141 57.229 56.100 -0.021 0.000 0.987 71 R CB -1.712 28.574 30.300 -0.023 0.000 1.446 71 R HN 0.139 nan 8.270 nan 0.000 0.555 72 V N -0.467 119.466 119.914 0.033 0.000 3.147 72 V HA 0.499 4.618 4.120 -0.001 0.000 0.306 72 V C -0.707 175.489 176.094 0.171 0.000 1.209 72 V CA -0.913 61.440 62.300 0.088 0.000 1.023 72 V CB 2.315 34.186 31.823 0.079 0.000 1.059 72 V HN 0.344 nan 8.190 nan 0.000 0.435 73 N N 3.233 122.037 118.700 0.173 0.000 2.525 73 N HA 0.378 5.118 4.740 -0.001 0.000 0.271 73 N C -0.187 175.437 175.510 0.190 0.000 1.194 73 N CA -0.107 53.053 53.050 0.184 0.000 0.964 73 N CB 0.835 39.429 38.487 0.178 0.000 1.126 73 N HN 0.766 nan 8.380 nan 0.000 0.452 74 M N 2.551 122.186 119.600 0.058 0.000 2.200 74 M HA 0.247 4.727 4.480 -0.001 0.000 0.355 74 M C -2.259 173.978 176.300 -0.105 0.000 1.283 74 M CA -1.303 53.873 55.300 -0.207 0.000 1.124 74 M CB 0.613 32.765 32.600 -0.746 0.000 1.625 74 M HN 0.314 nan 8.290 nan 0.000 0.463 75 P HA -0.017 nan 4.420 nan 0.000 0.267 75 P C 0.694 177.920 177.300 -0.123 0.000 1.200 75 P CA -0.390 62.681 63.100 -0.049 0.000 0.772 75 P CB 0.440 32.114 31.700 -0.044 0.000 0.855 76 I N 1.788 122.307 120.570 -0.084 0.000 2.163 76 I HA -0.224 3.945 4.170 -0.001 0.000 0.243 76 I C 2.047 177.883 176.117 -0.467 0.000 1.085 76 I CA 1.833 63.034 61.300 -0.166 0.000 1.347 76 I CB -1.180 36.847 38.000 0.046 0.000 1.044 76 I HN 0.592 nan 8.210 nan 0.000 0.408 77 E N 0.816 120.714 120.200 -0.502 0.000 2.085 77 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 77 E C 2.303 178.647 176.600 -0.427 0.000 0.994 77 E CA 1.450 57.473 56.400 -0.629 0.000 0.801 77 E CB 0.041 29.571 29.700 -0.284 0.000 0.743 77 E HN 0.448 nan 8.360 nan 0.000 0.453 78 A N 0.656 123.306 122.820 -0.282 0.000 1.883 78 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 78 A C 2.428 179.852 177.584 -0.267 0.000 1.186 78 A CA 1.617 53.519 52.037 -0.226 0.000 0.624 78 A CB -1.024 17.860 19.000 -0.193 0.000 0.822 78 A HN 0.314 nan 8.150 nan 0.000 0.444 79 V N -0.229 119.505 119.914 -0.299 0.000 2.343 79 V HA -0.156 3.963 4.120 -0.001 0.000 0.247 79 V C 2.741 178.676 176.094 -0.265 0.000 1.051 79 V CA 2.346 64.485 62.300 -0.269 0.000 1.036 79 V CB -0.871 30.815 31.823 -0.227 0.000 0.654 79 V HN 0.630 nan 8.190 nan 0.000 0.451 80 A N -0.532 122.056 122.820 -0.386 0.000 1.865 80 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 80 A C 2.366 179.809 177.584 -0.235 0.000 1.191 80 A CA 2.858 54.664 52.037 -0.385 0.000 0.623 80 A CB -1.416 17.103 19.000 -0.802 0.000 0.826 80 A HN 0.554 nan 8.150 nan 0.000 0.444 81 T N 0.195 114.611 114.554 -0.230 0.000 2.665 81 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 81 T C 1.846 176.482 174.700 -0.107 0.000 1.035 81 T CA 1.653 63.672 62.100 -0.135 0.000 1.151 81 T CB -0.516 68.281 68.868 -0.119 0.000 0.862 81 T HN 0.354 nan 8.240 nan 0.000 0.438 82 L N 0.962 122.110 121.223 -0.124 0.000 1.990 82 L HA -0.071 4.269 4.340 -0.001 0.000 0.213 82 L C 2.206 179.023 176.870 -0.088 0.000 1.072 82 L CA 1.668 56.448 54.840 -0.100 0.000 0.755 82 L CB -1.049 40.937 42.059 -0.123 0.000 0.889 82 L HN 0.140 nan 8.230 nan 0.000 0.432 83 L N -0.647 120.514 121.223 -0.104 0.000 2.042 83 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 83 L C 2.859 179.688 176.870 -0.068 0.000 1.076 83 L CA 2.117 56.902 54.840 -0.092 0.000 0.749 83 L CB -1.284 40.716 42.059 -0.099 0.000 0.893 83 L HN 0.631 nan 8.230 nan 0.000 0.432 84 S N -0.467 115.196 115.700 -0.063 0.000 2.359 84 S HA -0.284 4.185 4.470 -0.001 0.000 0.222 84 S C 1.880 176.462 174.600 -0.030 0.000 1.038 84 S CA 2.109 60.285 58.200 -0.039 0.000 1.051 84 S CB -0.486 62.692 63.200 -0.036 0.000 0.944 84 S HN 0.643 nan 8.310 nan 0.000 0.433 85 N N 0.400 119.079 118.700 -0.035 0.000 2.094 85 N HA -0.067 4.672 4.740 -0.001 0.000 0.191 85 N C 1.989 177.492 175.510 -0.011 0.000 1.023 85 N CA 2.006 55.043 53.050 -0.023 0.000 0.857 85 N CB -0.258 38.213 38.487 -0.026 0.000 1.013 85 N HN 0.448 nan 8.380 nan 0.000 0.426 86 M N -0.273 119.316 119.600 -0.019 0.000 2.065 86 M HA -0.178 4.301 4.480 -0.001 0.000 0.259 86 M C 1.608 177.934 176.300 0.042 0.000 1.071 86 M CA 1.366 56.666 55.300 0.001 0.000 1.109 86 M CB -0.310 32.264 32.600 -0.043 0.000 1.313 86 M HN 0.141 nan 8.290 nan 0.000 0.408 87 L N 0.605 121.839 121.223 0.019 0.000 2.046 87 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 87 L C 2.299 179.200 176.870 0.052 0.000 1.077 87 L CA 1.718 56.600 54.840 0.070 0.000 0.747 87 L CB -1.235 40.843 42.059 0.030 0.000 0.896 87 L HN 0.446 nan 8.230 nan 0.000 0.432 88 N N -0.239 118.465 118.700 0.007 0.000 2.142 88 N HA -0.251 4.489 4.740 -0.001 0.000 0.186 88 N C 1.866 177.357 175.510 -0.032 0.000 1.023 88 N CA 1.151 54.184 53.050 -0.029 0.000 0.852 88 N CB 0.005 38.471 38.487 -0.034 0.000 0.998 88 N HN 0.495 nan 8.380 nan 0.000 0.424 89 Q N 0.170 119.971 119.800 0.001 0.000 2.443 89 Q HA -0.074 4.265 4.340 -0.001 0.000 0.213 89 Q C 0.955 176.970 176.000 0.025 0.000 0.982 89 Q CA 0.767 56.578 55.803 0.012 0.000 0.894 89 Q CB 0.206 28.961 28.738 0.028 0.000 0.947 89 Q HN 0.186 nan 8.270 nan 0.000 0.480 90 V N 0.513 120.447 119.914 0.033 0.000 3.078 90 V HA 0.041 4.160 4.120 -0.001 0.000 0.344 90 V C 1.110 177.197 176.094 -0.012 0.000 1.409 90 V CA 0.029 62.350 62.300 0.036 0.000 1.146 90 V CB 0.123 31.995 31.823 0.083 0.000 1.126 90 V HN 0.375 nan 8.190 nan 0.000 0.513 91 K N -0.562 119.777 120.400 -0.102 0.000 2.173 91 K HA -0.234 4.085 4.320 -0.001 0.000 0.207 91 K C 1.295 177.786 176.600 -0.181 0.000 1.046 91 K CA 2.310 58.476 56.287 -0.201 0.000 0.929 91 K CB -0.542 31.730 32.500 -0.380 0.000 0.720 91 K HN 0.514 nan 8.250 nan 0.000 0.453 92 Y N 0.325 120.626 120.300 0.003 0.000 2.529 92 Y HA 0.218 4.768 4.550 0.000 0.000 0.290 92 Y C 0.943 176.830 175.900 -0.020 0.000 1.177 92 Y CA 0.377 58.474 58.100 -0.006 0.000 1.305 92 Y CB 0.272 38.730 38.460 -0.004 0.000 1.047 92 Y HN 0.042 nan 8.280 nan 0.000 0.522 93 M N 0.895 120.544 119.600 0.081 0.000 4.568 93 M HA 0.186 4.665 4.480 -0.001 0.000 0.533 93 M C -2.718 173.536 176.300 -0.076 0.000 2.143 93 M CA -1.125 54.176 55.300 0.002 0.000 0.483 93 M CB 1.341 33.933 32.600 -0.012 0.000 1.438 93 M HN -0.193 nan 8.290 nan 0.000 0.591 94 P HA -0.042 nan 4.420 nan 0.000 0.270 94 P C -1.180 176.055 177.300 -0.108 0.000 1.227 94 P CA 0.348 63.423 63.100 -0.042 0.000 0.788 94 P CB 0.521 32.226 31.700 0.007 0.000 0.926 95 Y N 0.754 121.051 120.300 -0.005 0.000 2.539 95 Y HA 0.191 4.741 4.550 0.000 0.000 0.352 95 Y C 1.466 177.361 175.900 -0.008 0.000 1.004 95 Y CA 0.047 58.140 58.100 -0.011 0.000 1.278 95 Y CB 0.026 38.476 38.460 -0.017 0.000 1.136 95 Y HN 0.167 nan 8.280 nan 0.000 0.528 96 M N 4.899 124.546 119.600 0.078 0.000 3.070 96 M HA 0.181 4.660 4.480 -0.001 0.000 0.275 96 M C -0.692 175.652 176.300 0.073 0.000 1.510 96 M CA 0.494 55.830 55.300 0.060 0.000 1.608 96 M CB -0.359 32.258 32.600 0.029 0.000 1.266 96 M HN 0.434 nan 8.290 nan 0.000 0.514 97 V N 2.162 122.126 119.914 0.082 0.000 3.206 97 V HA 0.495 4.614 4.120 -0.001 0.000 0.305 97 V C -1.621 174.504 176.094 0.052 0.000 1.257 97 V CA -0.546 61.793 62.300 0.066 0.000 1.057 97 V CB 2.895 34.759 31.823 0.069 0.000 1.075 97 V HN 0.650 nan 8.190 nan 0.000 0.443 98 Q N 2.684 122.512 119.800 0.046 0.000 2.294 98 Q HA 0.625 4.965 4.340 -0.001 0.000 0.264 98 Q C -1.993 174.035 176.000 0.047 0.000 0.992 98 Q CA -0.424 55.405 55.803 0.043 0.000 0.747 98 Q CB 1.726 30.490 28.738 0.043 0.000 1.262 98 Q HN 0.710 nan 8.270 nan 0.000 0.452 99 L N 2.968 124.217 121.223 0.043 0.000 2.334 99 L HA 0.663 5.002 4.340 -0.001 0.000 0.272 99 L C -0.946 175.961 176.870 0.061 0.000 1.020 99 L CA -1.138 53.731 54.840 0.048 0.000 0.812 99 L CB 1.494 43.568 42.059 0.025 0.000 1.264 99 L HN 0.465 nan 8.230 nan 0.000 0.439 100 L N 2.102 123.369 121.223 0.073 0.000 2.409 100 L HA 0.664 5.003 4.340 -0.001 0.000 0.272 100 L C -1.079 175.851 176.870 0.100 0.000 0.980 100 L CA -0.350 54.542 54.840 0.087 0.000 0.826 100 L CB 2.035 44.139 42.059 0.075 0.000 1.268 100 L HN 0.308 nan 8.230 nan 0.000 0.407 101 V N 4.581 124.571 119.914 0.128 0.000 2.483 101 V HA 0.970 5.089 4.120 -0.001 0.000 0.297 101 V C -0.234 175.975 176.094 0.190 0.000 1.027 101 V CA 0.262 62.638 62.300 0.125 0.000 0.855 101 V CB 1.482 33.342 31.823 0.061 0.000 0.995 101 V HN 0.834 nan 8.190 nan 0.000 0.424 102 G N 3.406 112.311 108.800 0.175 0.000 2.569 102 G HA2 0.927 4.886 3.960 -0.001 0.000 0.300 102 G HA3 0.927 4.886 3.960 -0.001 0.000 0.300 102 G C -0.325 174.695 174.900 0.200 0.000 1.269 102 G CA -0.274 44.950 45.100 0.206 0.000 0.959 102 G HN 1.521 nan 8.290 nan 0.000 0.478 103 G N -1.295 107.635 108.800 0.217 0.000 2.340 103 G HA2 0.521 4.480 3.960 -0.001 0.000 0.299 103 G HA3 0.521 4.480 3.960 -0.001 0.000 0.299 103 G C -1.924 173.086 174.900 0.184 0.000 1.291 103 G CA -0.277 44.946 45.100 0.206 0.000 0.841 103 G HN 1.314 nan 8.290 nan 0.000 0.500 104 I N 1.268 121.931 120.570 0.154 0.000 2.563 104 I HA 0.414 4.583 4.170 -0.001 0.000 0.285 104 I C -0.552 175.580 176.117 0.025 0.000 1.123 104 I CA -0.839 60.496 61.300 0.058 0.000 1.059 104 I CB 1.543 39.535 38.000 -0.014 0.000 1.229 104 I HN 0.758 nan 8.210 nan 0.000 0.442 105 D N 3.632 124.082 120.400 0.083 0.000 3.016 105 D HA 0.042 4.682 4.640 -0.001 0.000 0.237 105 D C 1.286 177.584 176.300 -0.003 0.000 1.275 105 D CA 0.709 54.739 54.000 0.050 0.000 1.231 105 D CB -0.264 40.612 40.800 0.127 0.000 0.924 105 D HN 0.322 nan 8.370 nan 0.000 0.200 106 T N -1.329 113.256 114.554 0.053 0.000 3.035 106 T HA 0.373 4.722 4.350 -0.001 0.000 0.268 106 T C 0.290 174.982 174.700 -0.013 0.000 1.109 106 T CA 0.801 62.915 62.100 0.023 0.000 1.119 106 T CB -0.501 68.403 68.868 0.060 0.000 0.900 106 T HN 0.584 nan 8.240 nan 0.000 0.503 107 A N 0.452 123.243 122.820 -0.048 0.000 2.601 107 A HA 0.702 5.021 4.320 -0.001 0.000 0.291 107 A C -3.110 174.229 177.584 -0.409 0.000 1.075 107 A CA -1.534 50.388 52.037 -0.191 0.000 0.671 107 A CB 0.814 19.703 19.000 -0.185 0.000 1.277 107 A HN 0.068 nan 8.150 nan 0.000 0.417 108 P HA 0.479 nan 4.420 nan 0.000 0.272 108 P C -0.954 176.019 177.300 -0.545 0.000 1.230 108 P CA 0.337 63.270 63.100 -0.279 0.000 0.788 108 P CB 0.358 31.984 31.700 -0.123 0.000 0.949 109 H N -1.177 117.956 119.070 0.106 0.000 3.064 109 H HA 0.531 5.086 4.556 -0.001 0.000 0.352 109 H C -1.480 173.945 175.328 0.161 0.000 1.260 109 H CA -0.588 55.550 56.048 0.151 0.000 1.160 109 H CB 1.837 31.812 29.762 0.355 0.000 1.879 109 H HN 0.158 nan 8.280 nan 0.000 0.544 110 V N 3.840 123.876 119.914 0.204 0.000 2.653 110 V HA 0.429 4.548 4.120 -0.001 0.000 0.298 110 V C -1.811 174.273 176.094 -0.017 0.000 1.097 110 V CA -0.480 61.910 62.300 0.149 0.000 0.908 110 V CB 0.841 32.690 31.823 0.044 0.000 1.024 110 V HN 0.491 nan 8.190 nan 0.000 0.435 111 F N 4.101 124.069 119.950 0.030 0.000 2.495 111 F HA 0.677 5.203 4.527 -0.002 0.000 0.327 111 F C 0.571 176.374 175.800 0.005 0.000 1.103 111 F CA -0.430 57.574 58.000 0.006 0.000 0.949 111 F CB 2.293 41.287 39.000 -0.009 0.000 1.142 111 F HN 0.462 nan 8.300 nan 0.000 0.457 112 S N 4.340 120.123 115.700 0.137 0.000 2.480 112 S HA 0.780 5.250 4.470 -0.001 0.000 0.286 112 S C -0.898 173.760 174.600 0.096 0.000 1.180 112 S CA -0.553 57.700 58.200 0.090 0.000 1.075 112 S CB 0.046 63.272 63.200 0.043 0.000 0.996 112 S HN 0.391 nan 8.310 nan 0.000 0.487 113 I N 4.221 124.836 120.570 0.074 0.000 2.582 113 I HA 0.426 4.595 4.170 -0.001 0.000 0.292 113 I C -0.501 175.637 176.117 0.035 0.000 1.066 113 I CA -0.992 60.339 61.300 0.051 0.000 1.053 113 I CB 1.657 39.678 38.000 0.035 0.000 1.241 113 I HN 0.721 nan 8.210 nan 0.000 0.421 114 D N 3.444 123.859 120.400 0.025 0.000 2.384 114 D HA 0.564 5.203 4.640 -0.001 0.000 0.250 114 D C 0.893 177.205 176.300 0.021 0.000 1.029 114 D CA -0.701 53.312 54.000 0.021 0.000 0.990 114 D CB 1.284 42.091 40.800 0.012 0.000 1.175 114 D HN 0.508 nan 8.370 nan 0.000 0.532 115 A N 0.009 122.845 122.820 0.028 0.000 2.186 115 A HA 0.132 4.451 4.320 -0.001 0.000 0.219 115 A C 1.765 179.365 177.584 0.025 0.000 1.159 115 A CA 1.462 53.525 52.037 0.043 0.000 0.680 115 A CB -1.004 18.026 19.000 0.050 0.000 0.787 115 A HN 0.673 nan 8.150 nan 0.000 0.467 116 A N -1.962 120.858 122.820 -0.000 0.000 2.423 116 A HA 0.469 4.788 4.320 -0.001 0.000 0.246 116 A C 1.564 179.132 177.584 -0.026 0.000 1.278 116 A CA 0.898 52.917 52.037 -0.029 0.000 0.903 116 A CB -0.768 18.206 19.000 -0.045 0.000 0.997 116 A HN 1.775 nan 8.150 nan 0.000 0.510 117 G N -1.156 107.639 108.800 -0.008 0.000 2.148 117 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.254 117 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.254 117 G C 0.654 175.551 174.900 -0.006 0.000 0.981 117 G CA 0.161 45.255 45.100 -0.010 0.000 0.670 117 G HN 1.439 nan 8.290 nan 0.000 0.528 118 G N -0.127 108.672 108.800 -0.001 0.000 2.364 118 G HA2 0.563 4.522 3.960 -0.001 0.000 0.267 118 G HA3 0.563 4.522 3.960 -0.001 0.000 0.267 118 G C 0.065 174.980 174.900 0.025 0.000 1.233 118 G CA 0.954 46.057 45.100 0.006 0.000 0.885 118 G HN 1.228 nan 8.290 nan 0.000 0.490 119 S N 1.004 116.728 115.700 0.041 0.000 2.500 119 S HA 0.689 5.158 4.470 -0.001 0.000 0.301 119 S C -0.924 173.742 174.600 0.110 0.000 1.092 119 S CA -0.707 57.547 58.200 0.090 0.000 1.030 119 S CB 1.830 65.083 63.200 0.089 0.000 1.031 119 S HN 1.186 nan 8.310 nan 0.000 0.483 120 V N 4.250 124.238 119.914 0.123 0.000 2.891 120 V HA 0.569 4.688 4.120 -0.001 0.000 0.304 120 V C -1.086 174.946 176.094 -0.103 0.000 1.171 120 V CA -0.558 61.760 62.300 0.029 0.000 0.943 120 V CB 1.881 33.696 31.823 -0.014 0.000 1.037 120 V HN 1.019 nan 8.190 nan 0.000 0.427 121 E N 4.092 124.087 120.200 -0.342 0.000 2.216 121 E HA 0.522 4.872 4.350 -0.001 0.000 0.279 121 E C -1.415 174.967 176.600 -0.364 0.000 0.997 121 E CA -0.408 55.560 56.400 -0.720 0.000 0.817 121 E CB 1.771 30.751 29.700 -1.199 0.000 1.096 121 E HN 0.826 nan 8.360 nan 0.000 0.393 122 D N 2.018 122.232 120.400 -0.309 0.000 2.636 122 D HA 0.179 4.818 4.640 -0.001 0.000 0.275 122 D C 0.786 176.967 176.300 -0.199 0.000 1.130 122 D CA -0.608 53.252 54.000 -0.233 0.000 1.031 122 D CB 1.173 41.817 40.800 -0.259 0.000 1.451 122 D HN 0.406 nan 8.370 nan 0.000 0.505 123 I N -0.618 119.847 120.570 -0.175 0.000 3.684 123 I HA 0.231 4.400 4.170 -0.001 0.000 0.304 123 I C -0.502 175.586 176.117 -0.049 0.000 1.278 123 I CA 0.362 61.630 61.300 -0.054 0.000 1.272 123 I CB -1.343 36.715 38.000 0.096 0.000 1.029 123 I HN 0.403 nan 8.210 nan 0.000 0.458 124 Y N -1.055 119.106 120.300 -0.232 0.000 2.721 124 Y HA 0.727 5.276 4.550 -0.001 0.000 0.357 124 Y C -1.479 174.290 175.900 -0.219 0.000 1.183 124 Y CA -1.174 56.747 58.100 -0.297 0.000 1.231 124 Y CB -0.073 38.054 38.460 -0.556 0.000 1.390 124 Y HN 0.264 nan 8.280 nan 0.000 0.488 125 A N 1.568 124.293 122.820 -0.158 0.000 2.599 125 A HA 0.760 5.079 4.320 -0.001 0.000 0.294 125 A C -1.509 175.969 177.584 -0.177 0.000 1.055 125 A CA -0.131 51.783 52.037 -0.205 0.000 0.683 125 A CB 1.270 20.238 19.000 -0.053 0.000 1.278 125 A HN 1.577 nan 8.150 nan 0.000 0.412 126 S N -0.326 115.217 115.700 -0.261 0.000 2.689 126 S HA 0.938 5.407 4.470 -0.001 0.000 0.306 126 S C -0.351 174.316 174.600 0.110 0.000 1.104 126 S CA 0.089 58.228 58.200 -0.101 0.000 0.973 126 S CB 1.991 65.069 63.200 -0.205 0.000 1.121 126 S HN 1.386 nan 8.310 nan 0.000 0.523 127 T N 0.591 115.195 114.554 0.082 0.000 2.868 127 T HA 0.734 5.083 4.350 -0.001 0.000 0.306 127 T C -0.293 174.452 174.700 0.075 0.000 1.224 127 T CA 0.655 62.811 62.100 0.093 0.000 1.012 127 T CB 0.986 69.897 68.868 0.072 0.000 1.221 127 T HN 1.802 nan 8.240 nan 0.000 0.499 128 G N 1.168 110.008 108.800 0.067 0.000 2.592 128 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.684 128 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.684 128 G C 0.917 175.849 174.900 0.053 0.000 1.291 128 G CA 0.529 45.663 45.100 0.057 0.000 0.891 128 G HN 1.217 nan 8.290 nan 0.000 0.544 129 S N -0.909 114.823 115.700 0.053 0.000 2.392 129 S HA -0.044 4.425 4.470 -0.001 0.000 0.232 129 S C 2.254 176.892 174.600 0.063 0.000 1.041 129 S CA 2.644 60.876 58.200 0.054 0.000 1.026 129 S CB -0.605 62.635 63.200 0.066 0.000 0.845 129 S HN 2.192 nan 8.310 nan 0.000 0.465 130 G N -0.355 108.507 108.800 0.102 0.000 3.371 130 G HA2 0.282 4.241 3.960 -0.001 0.000 0.248 130 G HA3 0.282 4.241 3.960 -0.001 0.000 0.248 130 G C 1.170 176.136 174.900 0.110 0.000 1.161 130 G CA 0.392 45.593 45.100 0.168 0.000 0.796 130 G HN 0.474 nan 8.290 nan 0.000 0.539 131 S N 1.748 117.492 115.700 0.074 0.000 2.369 131 S HA -0.120 4.349 4.470 -0.001 0.000 0.225 131 S C 0.244 174.969 174.600 0.209 0.000 1.043 131 S CA 1.747 60.044 58.200 0.161 0.000 1.074 131 S CB -0.488 62.834 63.200 0.203 0.000 0.962 131 S HN 0.320 nan 8.310 nan 0.000 0.433 132 P HA -0.114 nan 4.420 nan 0.000 0.215 132 P C 1.018 178.311 177.300 -0.011 0.000 1.163 132 P CA 1.150 64.195 63.100 -0.092 0.000 0.894 132 P CB -0.147 31.329 31.700 -0.373 0.000 0.791 133 F N -0.470 119.546 119.950 0.111 0.000 2.043 133 F HA -0.183 4.344 4.527 -0.001 0.000 0.297 133 F C 2.512 178.360 175.800 0.080 0.000 1.121 133 F CA 1.295 59.342 58.000 0.079 0.000 1.199 133 F CB -1.852 37.179 39.000 0.052 0.000 0.968 133 F HN -0.195 nan 8.300 nan 0.000 0.478 134 V N -0.638 119.432 119.914 0.260 0.000 2.332 134 V HA -0.339 3.781 4.120 -0.001 0.000 0.248 134 V C 2.191 178.336 176.094 0.086 0.000 1.055 134 V CA 1.819 64.191 62.300 0.120 0.000 1.038 134 V CB -0.861 30.987 31.823 0.041 0.000 0.651 134 V HN 0.361 nan 8.190 nan 0.000 0.450 135 Y N 1.832 122.185 120.300 0.088 0.000 2.241 135 Y HA -0.085 4.465 4.550 -0.001 0.000 0.286 135 Y C 2.518 178.477 175.900 0.099 0.000 1.166 135 Y CA 1.986 60.147 58.100 0.103 0.000 1.203 135 Y CB -0.957 37.538 38.460 0.057 0.000 0.977 135 Y HN 0.397 nan 8.280 nan 0.000 0.529 136 G N -0.713 108.225 108.800 0.230 0.000 2.434 136 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.214 136 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.214 136 G C 1.865 176.835 174.900 0.117 0.000 1.202 136 G CA 1.475 46.676 45.100 0.169 0.000 0.788 136 G HN 0.397 nan 8.290 nan 0.000 0.539 137 V N -0.249 119.721 119.914 0.094 0.000 2.392 137 V HA -0.108 4.012 4.120 -0.001 0.000 0.249 137 V C 2.593 178.695 176.094 0.012 0.000 1.059 137 V CA 1.880 64.208 62.300 0.047 0.000 1.051 137 V CB -0.516 31.327 31.823 0.033 0.000 0.658 137 V HN 0.158 nan 8.190 nan 0.000 0.455 138 L N 0.737 121.949 121.223 -0.018 0.000 1.994 138 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 138 L C 2.678 179.499 176.870 -0.083 0.000 1.071 138 L CA 2.509 57.264 54.840 -0.142 0.000 0.745 138 L CB -1.204 40.691 42.059 -0.274 0.000 0.892 138 L HN 0.582 nan 8.230 nan 0.000 0.431 139 E N -1.581 118.662 120.200 0.072 0.000 2.265 139 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 139 E C 2.344 178.997 176.600 0.089 0.000 0.996 139 E CA 1.182 57.671 56.400 0.147 0.000 0.832 139 E CB -0.106 29.715 29.700 0.202 0.000 0.756 139 E HN 0.415 nan 8.360 nan 0.000 0.491 140 S N -1.051 114.683 115.700 0.057 0.000 2.421 140 S HA -0.008 4.461 4.470 -0.001 0.000 0.224 140 S C 1.483 176.092 174.600 0.015 0.000 1.035 140 S CA 0.842 59.065 58.200 0.038 0.000 0.953 140 S CB 0.053 63.275 63.200 0.038 0.000 0.810 140 S HN 0.323 nan 8.310 nan 0.000 0.497 141 Q N -0.964 118.837 119.800 0.002 0.000 2.164 141 Q HA 0.285 4.625 4.340 -0.001 0.000 0.226 141 Q C -0.760 175.215 176.000 -0.041 0.000 0.813 141 Q CA -0.376 55.415 55.803 -0.020 0.000 0.978 141 Q CB 0.630 29.357 28.738 -0.019 0.000 1.149 141 Q HN 0.641 nan 8.270 nan 0.000 0.489 142 Y N 1.454 121.654 120.300 -0.166 0.000 2.425 142 Y HA 0.295 4.845 4.550 -0.001 0.000 0.331 142 Y C -0.439 175.383 175.900 -0.130 0.000 1.157 142 Y CA 0.128 58.099 58.100 -0.216 0.000 1.372 142 Y CB 1.007 39.190 38.460 -0.463 0.000 1.253 142 Y HN -0.160 nan 8.280 nan 0.000 0.536 143 S N 4.013 119.063 115.700 -1.083 0.000 2.614 143 S HA 0.275 4.744 4.470 -0.001 0.000 0.275 143 S C 0.005 174.051 174.600 -0.924 0.000 1.161 143 S CA -0.742 56.973 58.200 -0.809 0.000 0.969 143 S CB 0.723 63.705 63.200 -0.363 0.000 1.059 143 S HN 0.745 nan 8.310 nan 0.000 0.482 144 E N 3.597 123.378 120.200 -0.699 0.000 2.396 144 E HA -0.093 4.257 4.350 -0.001 0.000 0.200 144 E C 0.576 177.080 176.600 -0.162 0.000 1.023 144 E CA 1.101 57.329 56.400 -0.287 0.000 0.857 144 E CB -0.261 29.408 29.700 -0.052 0.000 0.775 144 E HN 0.636 nan 8.360 nan 0.000 0.525 145 K N 0.254 120.544 120.400 -0.183 0.000 2.596 145 K HA 0.230 4.549 4.320 -0.001 0.000 0.211 145 K C -0.003 176.534 176.600 -0.105 0.000 1.046 145 K CA -0.116 56.105 56.287 -0.110 0.000 1.202 145 K CB -0.055 32.389 32.500 -0.094 0.000 0.925 145 K HN 0.188 nan 8.250 nan 0.000 0.486 146 M N 0.842 120.368 119.600 -0.122 0.000 2.283 146 M HA 0.089 4.568 4.480 -0.001 0.000 0.314 146 M C 0.774 177.048 176.300 -0.043 0.000 1.153 146 M CA -0.353 54.896 55.300 -0.085 0.000 1.084 146 M CB 1.282 33.827 32.600 -0.092 0.000 1.468 146 M HN 0.064 nan 8.290 nan 0.000 0.474 147 T N -1.849 112.686 114.554 -0.032 0.000 2.927 147 T HA 0.241 4.590 4.350 -0.001 0.000 0.281 147 T C 0.788 175.481 174.700 -0.011 0.000 0.998 147 T CA -0.982 61.106 62.100 -0.020 0.000 1.019 147 T CB 1.261 70.117 68.868 -0.020 0.000 1.061 147 T HN 0.516 nan 8.240 nan 0.000 0.518 148 V N 0.575 120.484 119.914 -0.008 0.000 2.688 148 V HA -0.120 3.999 4.120 -0.001 0.000 0.256 148 V C 1.972 178.060 176.094 -0.011 0.000 1.084 148 V CA 2.361 64.657 62.300 -0.007 0.000 1.103 148 V CB -0.873 30.945 31.823 -0.008 0.000 0.688 148 V HN 1.010 nan 8.190 nan 0.000 0.480 149 D N -0.772 119.620 120.400 -0.013 0.000 2.162 149 D HA -0.109 4.531 4.640 -0.001 0.000 0.205 149 D C 2.050 178.341 176.300 -0.016 0.000 0.964 149 D CA 1.133 55.124 54.000 -0.015 0.000 0.847 149 D CB 0.208 40.998 40.800 -0.015 0.000 0.988 149 D HN 0.640 nan 8.370 nan 0.000 0.480 150 E N 0.297 120.486 120.200 -0.017 0.000 2.058 150 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 150 E C 2.083 178.675 176.600 -0.013 0.000 0.997 150 E CA 0.999 57.387 56.400 -0.020 0.000 0.801 150 E CB -0.232 29.450 29.700 -0.029 0.000 0.746 150 E HN 0.252 nan 8.360 nan 0.000 0.450 151 G N 1.293 110.091 108.800 -0.004 0.000 2.514 151 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.217 151 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.217 151 G C 1.727 176.624 174.900 -0.005 0.000 1.198 151 G CA 0.974 46.080 45.100 0.011 0.000 0.780 151 G HN 0.275 nan 8.290 nan 0.000 0.565 152 V N 1.041 120.947 119.914 -0.013 0.000 2.439 152 V HA -0.238 3.881 4.120 -0.001 0.000 0.253 152 V C 2.398 178.480 176.094 -0.020 0.000 1.074 152 V CA 3.139 65.426 62.300 -0.021 0.000 1.076 152 V CB -0.558 31.249 31.823 -0.026 0.000 0.664 152 V HN 0.444 nan 8.190 nan 0.000 0.461 153 D N -0.450 119.940 120.400 -0.017 0.000 2.085 153 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 153 D C 1.924 178.214 176.300 -0.017 0.000 0.981 153 D CA 1.571 55.561 54.000 -0.017 0.000 0.834 153 D CB -0.425 40.365 40.800 -0.017 0.000 0.992 153 D HN 0.420 nan 8.370 nan 0.000 0.457 154 L N 0.770 121.984 121.223 -0.015 0.000 2.034 154 L HA -0.229 4.110 4.340 -0.001 0.000 0.217 154 L C 2.020 178.877 176.870 -0.022 0.000 1.077 154 L CA 1.656 56.487 54.840 -0.016 0.000 0.769 154 L CB -0.722 41.334 42.059 -0.005 0.000 0.890 154 L HN 0.003 nan 8.230 nan 0.000 0.435 155 V N -0.018 119.882 119.914 -0.025 0.000 2.287 155 V HA -0.339 3.780 4.120 -0.001 0.000 0.248 155 V C 2.579 178.659 176.094 -0.024 0.000 1.053 155 V CA 2.293 64.574 62.300 -0.031 0.000 1.027 155 V CB -0.570 31.234 31.823 -0.032 0.000 0.646 155 V HN 0.505 nan 8.190 nan 0.000 0.447 156 I N -0.468 120.089 120.570 -0.022 0.000 2.208 156 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 156 I C 2.776 178.884 176.117 -0.015 0.000 1.097 156 I CA 1.692 62.981 61.300 -0.018 0.000 1.363 156 I CB -0.481 37.508 38.000 -0.018 0.000 1.051 156 I HN 0.290 nan 8.210 nan 0.000 0.413 157 R N 0.914 121.406 120.500 -0.015 0.000 2.070 157 R HA -0.154 4.185 4.340 -0.001 0.000 0.232 157 R C 2.538 178.834 176.300 -0.007 0.000 1.138 157 R CA 1.605 57.697 56.100 -0.012 0.000 0.936 157 R CB -0.722 29.570 30.300 -0.012 0.000 0.839 157 R HN 0.349 nan 8.270 nan 0.000 0.429 158 A N 1.647 124.463 122.820 -0.007 0.000 1.869 158 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 158 A C 2.253 179.849 177.584 0.020 0.000 1.203 158 A CA 1.787 53.827 52.037 0.005 0.000 0.638 158 A CB -0.815 18.175 19.000 -0.017 0.000 0.831 158 A HN 0.256 nan 8.150 nan 0.000 0.450 159 I N -0.461 120.115 120.570 0.009 0.000 2.286 159 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 159 I C 2.684 178.809 176.117 0.013 0.000 1.115 159 I CA 1.493 62.804 61.300 0.018 0.000 1.392 159 I CB -0.368 37.636 38.000 0.006 0.000 1.065 159 I HN 0.268 nan 8.210 nan 0.000 0.418 160 S N 0.702 116.402 115.700 -0.001 0.000 2.368 160 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 160 S C 2.241 176.828 174.600 -0.022 0.000 1.030 160 S CA 1.325 59.518 58.200 -0.011 0.000 0.999 160 S CB -0.309 62.882 63.200 -0.015 0.000 0.844 160 S HN 0.548 nan 8.310 nan 0.000 0.459 161 A N 1.910 124.720 122.820 -0.017 0.000 1.851 161 A HA 0.004 4.323 4.320 -0.001 0.000 0.216 161 A C 2.419 179.959 177.584 -0.073 0.000 1.195 161 A CA 1.942 53.956 52.037 -0.039 0.000 0.622 161 A CB -1.432 17.568 19.000 0.000 0.000 0.831 161 A HN 0.545 nan 8.150 nan 0.000 0.444 162 A N -0.316 122.518 122.820 0.023 0.000 1.958 162 A HA -0.258 4.061 4.320 -0.001 0.000 0.221 162 A C 2.057 179.643 177.584 0.003 0.000 1.178 162 A CA 2.166 54.263 52.037 0.098 0.000 0.642 162 A CB -0.559 18.563 19.000 0.203 0.000 0.816 162 A HN 0.608 nan 8.150 nan 0.000 0.453 163 K N -0.872 119.522 120.400 -0.011 0.000 2.209 163 K HA -0.138 4.181 4.320 -0.001 0.000 0.204 163 K C 2.217 178.781 176.600 -0.061 0.000 1.048 163 K CA 1.284 57.560 56.287 -0.017 0.000 0.940 163 K CB -0.077 32.417 32.500 -0.011 0.000 0.729 163 K HN 0.487 nan 8.250 nan 0.000 0.451 164 Q N 0.097 119.826 119.800 -0.119 0.000 2.096 164 Q HA -0.046 4.293 4.340 -0.001 0.000 0.197 164 Q C 1.633 177.502 176.000 -0.219 0.000 0.964 164 Q CA 1.224 56.938 55.803 -0.147 0.000 0.838 164 Q CB 0.160 28.808 28.738 -0.150 0.000 0.906 164 Q HN 0.053 nan 8.270 nan 0.000 0.444 165 R N 0.637 120.881 120.500 -0.427 0.000 2.334 165 R HA 0.087 4.426 4.340 -0.001 0.000 0.216 165 R C -0.538 175.641 176.300 -0.201 0.000 0.905 165 R CA 0.141 55.906 56.100 -0.558 0.000 1.064 165 R CB 0.314 29.759 30.300 -1.426 0.000 1.046 165 R HN 0.062 nan 8.270 nan 0.000 0.508 166 D N -0.924 119.458 120.400 -0.030 0.000 2.421 166 D HA 0.054 4.693 4.640 -0.001 0.000 0.254 166 D C 0.522 176.873 176.300 0.085 0.000 1.238 166 D CA -0.198 53.898 54.000 0.159 0.000 0.919 166 D CB 1.133 42.127 40.800 0.323 0.000 1.152 166 D HN -0.035 nan 8.370 nan 0.000 0.552 167 S N 2.314 118.055 115.700 0.069 0.000 2.465 167 S HA -0.167 4.303 4.470 -0.001 0.000 0.241 167 S C 1.877 176.513 174.600 0.059 0.000 1.000 167 S CA 0.773 59.003 58.200 0.051 0.000 0.964 167 S CB -0.158 63.070 63.200 0.047 0.000 0.763 167 S HN 0.447 nan 8.310 nan 0.000 0.512 168 A N 0.849 123.713 122.820 0.073 0.000 2.067 168 A HA 0.330 4.650 4.320 -0.001 0.000 0.217 168 A C 1.254 178.875 177.584 0.062 0.000 1.156 168 A CA 0.425 52.503 52.037 0.067 0.000 0.683 168 A CB -0.236 18.807 19.000 0.072 0.000 0.808 168 A HN 0.493 nan 8.150 nan 0.000 0.455 169 S N -1.407 114.333 115.700 0.066 0.000 2.593 169 S HA 0.722 5.191 4.470 -0.001 0.000 0.297 169 S C 0.151 174.775 174.600 0.040 0.000 1.112 169 S CA -0.040 58.194 58.200 0.056 0.000 1.043 169 S CB 1.735 64.977 63.200 0.070 0.000 1.054 169 S HN 1.050 nan 8.310 nan 0.000 0.516 170 G N -0.425 108.394 108.800 0.031 0.000 2.320 170 G HA2 0.613 4.573 3.960 -0.001 0.000 0.296 170 G HA3 0.613 4.573 3.960 -0.001 0.000 0.296 170 G C -0.299 174.612 174.900 0.018 0.000 1.306 170 G CA 0.358 45.471 45.100 0.022 0.000 0.836 170 G HN 1.496 nan 8.290 nan 0.000 0.517 171 G N -1.237 107.572 108.800 0.015 0.000 2.760 171 G HA2 0.309 4.268 3.960 -0.001 0.000 0.246 171 G HA3 0.309 4.268 3.960 -0.001 0.000 0.246 171 G C 0.193 175.096 174.900 0.004 0.000 1.359 171 G CA 0.585 45.693 45.100 0.012 0.000 0.861 171 G HN 2.248 nan 8.290 nan 0.000 0.541 172 M N 0.965 120.566 119.600 0.001 0.000 2.269 172 M HA 0.485 4.964 4.480 -0.001 0.000 0.350 172 M C 0.632 176.926 176.300 -0.011 0.000 1.429 172 M CA -0.741 54.556 55.300 -0.005 0.000 1.063 172 M CB 0.391 32.988 32.600 -0.006 0.000 1.841 172 M HN 1.020 nan 8.290 nan 0.000 0.455 173 I N 5.758 126.321 120.570 -0.012 0.000 2.428 173 I HA 0.400 4.570 4.170 -0.001 0.000 0.289 173 I C -1.315 174.787 176.117 -0.024 0.000 1.019 173 I CA -0.208 61.082 61.300 -0.017 0.000 1.351 173 I CB 0.673 38.665 38.000 -0.014 0.000 1.412 173 I HN 0.929 nan 8.210 nan 0.000 0.513 174 D N 6.685 127.065 120.400 -0.033 0.000 2.738 174 D HA 0.514 5.153 4.640 -0.001 0.000 0.237 174 D C -0.952 175.318 176.300 -0.049 0.000 1.123 174 D CA -0.573 53.403 54.000 -0.040 0.000 0.856 174 D CB 2.301 43.075 40.800 -0.043 0.000 1.552 174 D HN 0.358 nan 8.370 nan 0.000 0.480 175 V N -0.075 119.805 119.914 -0.056 0.000 3.001 175 V HA 0.935 5.054 4.120 -0.001 0.000 0.314 175 V C -1.432 174.595 176.094 -0.112 0.000 1.099 175 V CA -0.628 61.629 62.300 -0.072 0.000 0.989 175 V CB 1.552 33.339 31.823 -0.061 0.000 1.040 175 V HN 1.142 nan 8.190 nan 0.000 0.434 176 A N 4.167 126.888 122.820 -0.165 0.000 2.381 176 A HA 0.792 5.112 4.320 -0.001 0.000 0.299 176 A C -1.119 176.288 177.584 -0.295 0.000 1.049 176 A CA -0.240 51.597 52.037 -0.334 0.000 0.715 176 A CB 1.706 20.356 19.000 -0.583 0.000 1.222 176 A HN 1.809 nan 8.150 nan 0.000 0.428 177 V N 4.680 124.432 119.914 -0.269 0.000 2.513 177 V HA 0.816 4.935 4.120 -0.001 0.000 0.299 177 V C -0.644 175.350 176.094 -0.166 0.000 1.035 177 V CA -0.727 61.479 62.300 -0.158 0.000 0.889 177 V CB 1.350 33.120 31.823 -0.088 0.000 0.988 177 V HN 1.018 nan 8.190 nan 0.000 0.440 178 I N 5.735 126.265 120.570 -0.066 0.000 2.447 178 I HA 0.735 4.904 4.170 -0.001 0.000 0.287 178 I C -0.811 175.351 176.117 0.074 0.000 1.023 178 I CA 0.072 61.395 61.300 0.038 0.000 1.083 178 I CB 1.931 40.023 38.000 0.153 0.000 1.245 178 I HN 0.790 nan 8.210 nan 0.000 0.434 179 T N 4.389 119.002 114.554 0.099 0.000 2.906 179 T HA 0.394 4.743 4.350 -0.001 0.000 0.295 179 T C 0.694 175.451 174.700 0.094 0.000 1.075 179 T CA -0.546 61.594 62.100 0.066 0.000 1.005 179 T CB 2.085 70.976 68.868 0.039 0.000 1.136 179 T HN 0.804 nan 8.240 nan 0.000 0.498 180 R N 1.789 122.281 120.500 -0.013 0.000 2.096 180 R HA 0.042 4.382 4.340 -0.001 0.000 0.235 180 R C 2.063 178.392 176.300 0.048 0.000 1.127 180 R CA 2.029 58.061 56.100 -0.112 0.000 0.968 180 R CB -0.507 29.687 30.300 -0.176 0.000 0.861 180 R HN 0.601 nan 8.270 nan 0.000 0.440 181 K N 0.553 120.983 120.400 0.050 0.000 1.978 181 K HA -0.123 4.196 4.320 -0.001 0.000 0.214 181 K C 0.825 177.489 176.600 0.108 0.000 1.049 181 K CA 2.402 58.728 56.287 0.065 0.000 0.939 181 K CB -0.196 32.326 32.500 0.038 0.000 0.721 181 K HN 0.244 nan 8.250 nan 0.000 0.441 182 D N -0.817 119.650 120.400 0.111 0.000 2.379 182 D HA 0.177 4.816 4.640 -0.001 0.000 0.208 182 D C 0.882 177.272 176.300 0.150 0.000 1.065 182 D CA 0.773 54.837 54.000 0.107 0.000 0.848 182 D CB 0.626 41.464 40.800 0.063 0.000 0.949 182 D HN 0.439 nan 8.370 nan 0.000 0.509 183 G N 1.481 110.439 108.800 0.263 0.000 2.584 183 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.229 183 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.229 183 G C -0.705 174.343 174.900 0.246 0.000 1.320 183 G CA -0.454 44.840 45.100 0.324 0.000 0.891 183 G HN 0.268 nan 8.290 nan 0.000 0.573 184 Y N 0.765 121.106 120.300 0.068 0.000 2.486 184 Y HA 0.538 5.087 4.550 -0.002 0.000 0.348 184 Y C 0.466 176.382 175.900 0.026 0.000 1.000 184 Y CA -0.159 57.973 58.100 0.053 0.000 1.253 184 Y CB 0.902 39.384 38.460 0.036 0.000 1.140 184 Y HN 1.113 nan 8.280 nan 0.000 0.526 185 V N 7.667 127.494 119.914 -0.145 0.000 2.487 185 V HA 0.396 4.515 4.120 -0.001 0.000 0.298 185 V C -1.071 174.872 176.094 -0.252 0.000 1.028 185 V CA -0.622 61.620 62.300 -0.097 0.000 0.860 185 V CB 1.639 33.443 31.823 -0.032 0.000 0.991 185 V HN 0.843 nan 8.190 nan 0.000 0.427 186 Q N 4.821 124.537 119.800 -0.139 0.000 2.322 186 Q HA 0.464 4.803 4.340 -0.001 0.000 0.256 186 Q C -0.876 175.083 176.000 -0.069 0.000 0.960 186 Q CA -0.795 54.929 55.803 -0.131 0.000 0.934 186 Q CB 1.320 30.054 28.738 -0.007 0.000 1.200 186 Q HN 0.808 nan 8.270 nan 0.000 0.435 187 L N 6.617 127.792 121.223 -0.080 0.000 2.514 187 L HA 0.104 4.443 4.340 -0.001 0.000 0.280 187 L C -2.019 174.833 176.870 -0.031 0.000 1.223 187 L CA -0.654 54.157 54.840 -0.050 0.000 0.864 187 L CB -0.165 41.864 42.059 -0.051 0.000 1.118 187 L HN 0.605 nan 8.230 nan 0.000 0.494 188 P HA 0.032 nan 4.420 nan 0.000 0.271 188 P C 0.865 178.157 177.300 -0.014 0.000 1.226 188 P CA -0.049 63.043 63.100 -0.013 0.000 0.765 188 P CB 0.757 32.452 31.700 -0.009 0.000 0.835 189 T N 2.022 116.569 114.554 -0.012 0.000 2.649 189 T HA -0.267 4.082 4.350 -0.001 0.000 0.268 189 T C 1.366 176.059 174.700 -0.010 0.000 1.036 189 T CA 2.364 64.457 62.100 -0.012 0.000 1.157 189 T CB -0.822 68.041 68.868 -0.008 0.000 0.861 189 T HN 0.598 nan 8.240 nan 0.000 0.445 190 D N 0.045 120.440 120.400 -0.008 0.000 2.104 190 D HA -0.236 4.403 4.640 -0.001 0.000 0.194 190 D C 2.183 178.478 176.300 -0.009 0.000 0.994 190 D CA 1.488 55.483 54.000 -0.007 0.000 0.830 190 D CB -0.746 40.051 40.800 -0.005 0.000 0.959 190 D HN 0.569 nan 8.370 nan 0.000 0.452 191 Q N 0.548 120.342 119.800 -0.011 0.000 2.096 191 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 191 Q C 2.588 178.579 176.000 -0.015 0.000 0.982 191 Q CA 1.067 56.862 55.803 -0.013 0.000 0.850 191 Q CB -0.042 28.687 28.738 -0.015 0.000 0.901 191 Q HN 0.403 nan 8.270 nan 0.000 0.422 192 I N 0.989 121.549 120.570 -0.017 0.000 2.142 192 I HA -0.302 3.868 4.170 -0.001 0.000 0.240 192 I C 2.443 178.551 176.117 -0.015 0.000 1.078 192 I CA 1.755 63.044 61.300 -0.018 0.000 1.343 192 I CB -0.468 37.520 38.000 -0.021 0.000 1.046 192 I HN 0.393 nan 8.210 nan 0.000 0.405 193 E N 0.353 120.546 120.200 -0.013 0.000 2.209 193 E HA -0.243 4.106 4.350 -0.001 0.000 0.196 193 E C 2.101 178.695 176.600 -0.010 0.000 0.993 193 E CA 1.558 57.952 56.400 -0.010 0.000 0.819 193 E CB -0.349 29.346 29.700 -0.008 0.000 0.745 193 E HN 0.360 nan 8.360 nan 0.000 0.477 194 S N 1.050 116.744 115.700 -0.010 0.000 2.343 194 S HA -0.171 4.298 4.470 -0.001 0.000 0.219 194 S C 2.138 176.732 174.600 -0.011 0.000 1.033 194 S CA 1.276 59.470 58.200 -0.010 0.000 1.014 194 S CB -0.220 62.974 63.200 -0.009 0.000 0.915 194 S HN 0.294 nan 8.310 nan 0.000 0.435 195 R N 0.196 120.688 120.500 -0.012 0.000 2.127 195 R HA -0.047 4.292 4.340 -0.001 0.000 0.238 195 R C 2.298 178.590 176.300 -0.013 0.000 1.134 195 R CA 1.670 57.762 56.100 -0.013 0.000 0.975 195 R CB -0.562 29.729 30.300 -0.015 0.000 0.865 195 R HN 0.516 nan 8.270 nan 0.000 0.447 196 I N 0.107 120.670 120.570 -0.013 0.000 2.099 196 I HA -0.354 3.815 4.170 -0.001 0.000 0.239 196 I C 2.804 178.914 176.117 -0.011 0.000 1.066 196 I CA 1.401 62.693 61.300 -0.012 0.000 1.324 196 I CB -0.395 37.598 38.000 -0.011 0.000 1.037 196 I HN 0.204 nan 8.210 nan 0.000 0.401 197 R N 1.698 122.192 120.500 -0.010 0.000 2.097 197 R HA -0.283 4.057 4.340 -0.001 0.000 0.236 197 R C 2.425 178.720 176.300 -0.009 0.000 1.135 197 R CA 2.421 58.516 56.100 -0.009 0.000 0.934 197 R CB -0.394 29.901 30.300 -0.008 0.000 0.846 197 R HN 0.267 nan 8.270 nan 0.000 0.431 198 K N 0.660 121.054 120.400 -0.010 0.000 2.074 198 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 198 K C 2.000 178.594 176.600 -0.011 0.000 1.048 198 K CA 1.864 58.145 56.287 -0.010 0.000 0.926 198 K CB -0.264 32.230 32.500 -0.010 0.000 0.713 198 K HN 0.340 nan 8.250 nan 0.000 0.444 199 L N 0.177 121.393 121.223 -0.011 0.000 2.551 199 L HA 0.021 4.360 4.340 -0.001 0.000 0.228 199 L C 1.211 178.073 176.870 -0.012 0.000 1.153 199 L CA 0.718 55.551 54.840 -0.012 0.000 0.851 199 L CB -0.254 41.797 42.059 -0.013 0.000 0.959 199 L HN 0.688 nan 8.230 nan 0.000 0.451 200 G N -0.386 108.407 108.800 -0.011 0.000 2.147 200 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 200 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 200 G C 0.054 174.946 174.900 -0.012 0.000 1.005 200 G CA -0.047 45.046 45.100 -0.011 0.000 0.713 200 G HN 0.110 nan 8.290 nan 0.000 0.515 201 L N -0.474 120.741 121.223 -0.013 0.000 2.642 201 L HA 0.865 5.204 4.340 -0.001 0.000 0.229 201 L C 0.944 177.806 176.870 -0.014 0.000 1.179 201 L CA -0.753 54.078 54.840 -0.014 0.000 0.834 201 L CB 0.775 42.826 42.059 -0.014 0.000 1.515 201 L HN 0.342 nan 8.230 nan 0.000 0.512 202 I N -0.109 120.452 120.570 -0.015 0.000 2.827 202 I HA 0.525 4.694 4.170 -0.001 0.000 0.298 202 I C -1.311 174.799 176.117 -0.012 0.000 1.235 202 I CA -0.678 60.614 61.300 -0.013 0.000 1.021 202 I CB 1.627 39.618 38.000 -0.015 0.000 1.259 202 I HN 0.532 nan 8.210 nan 0.000 0.427 203 L N 0.000 121.218 121.223 -0.009 0.000 2.949 203 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 203 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 203 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502