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_2 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 2.320 116.905 114.554 0.053 0.000 3.105 2 T HA 0.732 5.081 4.350 -0.001 0.000 0.321 2 T C -0.512 174.209 174.700 0.035 0.000 1.135 2 T CA 0.308 62.442 62.100 0.056 0.000 1.053 2 T CB 1.538 70.454 68.868 0.080 0.000 1.133 2 T HN 1.232 nan 8.240 nan 0.000 0.463 3 T N 0.587 115.160 114.554 0.031 0.000 2.907 3 T HA 0.861 5.210 4.350 -0.001 0.000 0.290 3 T C -0.911 173.791 174.700 0.002 0.000 1.066 3 T CA -0.732 61.377 62.100 0.016 0.000 1.012 3 T CB 1.705 70.588 68.868 0.024 0.000 1.184 3 T HN 1.290 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 0.754 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 62.482 62.300 -0.034 0.000 0.949 4 V CB 1.547 33.334 31.823 -0.061 0.000 1.071 4 V HN 1.531 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 -1.438 173.452 174.900 -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 0.489 121.049 120.570 -0.017 0.000 2.722 6 I HA 0.579 4.748 4.170 -0.001 0.000 0.295 6 I C -0.791 175.325 176.117 -0.003 0.000 1.161 6 I CA -0.528 60.747 61.300 -0.042 0.000 1.032 6 I CB 2.504 40.453 38.000 -0.086 0.000 1.244 6 I HN 0.449 nan 8.210 nan 0.000 0.421 7 T N 7.573 122.130 114.554 0.005 0.000 2.855 7 T HA 0.767 5.116 4.350 -0.001 0.000 0.281 7 T C -1.175 173.608 174.700 0.139 0.000 1.007 7 T CA -0.387 61.743 62.100 0.050 0.000 1.009 7 T CB 1.237 70.125 68.868 0.033 0.000 0.983 7 T HN 0.458 nan 8.240 nan 0.000 0.455 8 L N 1.536 122.819 121.223 0.101 0.000 2.592 8 L HA 0.728 5.067 4.340 -0.001 0.000 0.258 8 L C 0.240 177.134 176.870 0.040 0.000 0.926 8 L CA -1.295 53.609 54.840 0.107 0.000 0.885 8 L CB 1.019 43.151 42.059 0.122 0.000 1.380 8 L HN 0.453 nan 8.230 nan 0.000 0.415 9 K N 1.136 121.550 120.400 0.025 0.000 5.240 9 K HA -0.301 4.019 4.320 -0.001 0.000 0.296 9 K C 0.388 176.981 176.600 -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 0.346 120.738 120.400 -0.013 0.000 2.891 10 D HA 0.543 5.183 4.640 -0.001 0.000 0.332 10 D C -0.972 175.318 176.300 -0.017 0.000 1.369 10 D CA 0.725 54.711 54.000 -0.023 0.000 0.827 10 D CB 0.552 41.338 40.800 -0.023 0.000 1.141 10 D HN 0.514 nan 8.370 nan 0.000 0.464 11 A N -0.468 122.347 122.820 -0.009 0.000 2.586 11 A HA 0.683 5.002 4.320 -0.001 0.000 0.290 11 A C -1.704 175.886 177.584 0.010 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 0.882 120.807 119.914 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 60.649 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 4.032 123.614 119.600 -0.031 0.000 2.550 14 M HA 0.837 5.316 4.480 -0.001 0.000 0.292 14 M C -1.061 175.219 176.300 -0.032 0.000 1.221 14 M CA -0.533 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 0.892 123.698 122.820 -0.024 0.000 2.612 15 A HA 0.948 5.268 4.320 -0.001 0.000 0.293 15 A C -0.978 176.591 177.584 -0.024 0.000 1.075 15 A CA -0.553 51.465 52.037 -0.032 0.000 0.680 15 A CB 1.890 20.869 19.000 -0.035 0.000 1.279 15 A HN 0.844 nan 8.150 nan 0.000 0.411 16 T N -1.504 113.032 114.554 -0.030 0.000 2.821 16 T HA 0.690 5.039 4.350 -0.001 0.000 0.306 16 T C -0.365 174.321 174.700 -0.023 0.000 1.313 16 T CA -0.262 61.825 62.100 -0.023 0.000 1.012 16 T CB 1.438 70.285 68.868 -0.036 0.000 1.298 16 T HN 1.077 nan 8.240 nan 0.000 0.502 17 E N 1.282 121.477 120.200 -0.009 0.000 3.837 17 E HA 0.611 4.960 4.350 -0.001 0.000 0.280 17 E C 0.546 177.139 176.600 -0.012 0.000 1.282 17 E CA -0.900 55.496 56.400 -0.006 0.000 1.431 17 E CB 0.346 30.051 29.700 0.009 0.000 1.509 17 E HN 0.889 nan 8.360 nan 0.000 0.728 18 R N -0.709 119.790 120.500 -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 30.193 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 0.399 4.738 4.340 -0.001 0.000 0.318 19 R C -0.730 175.597 176.300 0.045 0.000 1.031 19 R CA -0.432 55.691 56.100 0.040 0.000 0.905 19 R CB 1.879 32.202 30.300 0.038 0.000 1.050 19 R HN 0.099 nan 8.270 nan 0.000 0.456 20 V N 3.294 123.244 119.914 0.060 0.000 2.409 20 V HA 0.510 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 -0.111 62.224 62.300 0.060 0.000 0.848 20 V CB 1.591 33.467 31.823 0.088 0.000 0.990 20 V HN 0.952 nan 8.190 nan 0.000 0.430 21 T N 6.617 121.177 114.554 0.011 0.000 2.916 21 T HA 0.547 4.896 4.350 -0.001 0.000 0.292 21 T C -0.634 174.046 174.700 -0.033 0.000 1.055 21 T CA -0.725 61.362 62.100 -0.022 0.000 1.009 21 T CB 1.636 70.520 68.868 0.026 0.000 1.118 21 T HN 0.934 nan 8.240 nan 0.000 0.497 22 M N 4.266 123.823 119.600 -0.072 0.000 2.065 22 M HA 0.321 4.800 4.480 -0.001 0.000 0.332 22 M C 0.093 176.420 176.300 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 0.856 121.085 120.200 0.050 0.000 2.967 23 E HA -0.319 4.030 4.350 -0.001 0.000 0.371 23 E C 0.094 176.743 176.600 0.082 0.000 1.444 23 E CA 1.898 58.337 56.400 0.065 0.000 1.223 23 E CB -1.076 28.668 29.700 0.073 0.000 1.674 23 E HN 0.921 nan 8.360 nan 0.000 0.528 24 N N 1.417 120.180 118.700 0.105 0.000 2.356 24 N HA -0.033 4.707 4.740 -0.001 0.000 0.178 24 N C 0.481 176.093 175.510 0.169 0.000 1.075 24 N CA 0.208 53.319 53.050 0.102 0.000 0.889 24 N CB 0.149 38.677 38.487 0.069 0.000 0.999 24 N HN 0.188 nan 8.380 nan 0.000 0.464 25 F N 3.882 123.829 119.950 -0.005 0.000 2.541 25 F HA 0.268 4.794 4.527 -0.002 0.000 0.347 25 F C 0.405 176.189 175.800 -0.025 0.000 1.242 25 F CA -2.133 55.857 58.000 -0.018 0.000 1.123 25 F CB -0.207 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 0.843 176.998 176.117 0.064 0.000 1.137 26 I CA 0.327 61.708 61.300 0.135 0.000 1.314 26 I CB 0.501 38.566 38.000 0.109 0.000 1.444 26 I HN 0.833 nan 8.210 nan 0.000 0.541 27 M N 7.051 126.457 119.600 -0.322 0.000 2.435 27 M HA 0.046 4.525 4.480 -0.001 0.000 0.265 27 M C -0.428 175.512 176.300 -0.599 0.000 1.104 27 M CA 0.991 55.908 55.300 -0.639 0.000 1.140 27 M CB 0.209 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 0.762 119.791 119.070 -0.069 0.000 2.906 28 H HA 0.266 4.822 4.556 -0.002 0.000 0.324 28 H C -0.281 175.042 175.328 -0.007 0.000 0.973 28 H CA -0.345 55.686 56.048 -0.030 0.000 1.321 28 H CB 1.290 31.029 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 4.324 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 0.720 57.049 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 40.325 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 -0.405 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 4.757 4.320 -0.001 0.000 0.255 32 K C -0.270 176.170 176.600 -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 2.993 123.198 120.400 -0.325 0.000 2.438 33 K HA 0.167 4.486 4.320 -0.001 0.000 0.206 33 K C -0.668 175.722 176.600 -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 0.965 121.839 121.223 -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 -0.625 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 2.485 122.484 119.950 0.080 0.000 2.565 35 F HA 0.491 5.017 4.527 -0.002 0.000 0.313 35 F C -0.002 175.749 175.800 -0.082 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 2.735 122.451 119.800 -0.139 0.000 2.288 36 Q HA 0.402 4.741 4.340 -0.001 0.000 0.254 36 Q C -0.113 175.727 176.000 -0.265 0.000 0.932 36 Q CA 0.053 55.421 55.803 -0.725 0.000 0.902 36 Q CB 1.120 29.152 28.738 -1.177 0.000 1.203 36 Q HN 0.954 nan 8.270 nan 0.000 0.415 37 I N 1.844 122.285 120.570 -0.215 0.000 4.227 37 I HA 0.249 4.419 4.170 -0.001 0.000 0.334 37 I C -0.866 175.181 176.117 -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 38.701 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 2.728 38 D HA 0.022 4.662 4.640 -0.001 0.000 0.249 38 D C 0.943 177.159 176.300 -0.139 0.000 1.225 38 D CA 0.426 54.362 54.000 -0.107 0.000 0.748 38 D CB 1.011 41.780 40.800 -0.052 0.000 1.326 38 D HN 0.049 nan 8.370 nan 0.000 0.426 39 T N -0.405 114.047 114.554 -0.169 0.000 2.701 39 T HA -0.286 4.063 4.350 -0.001 0.000 0.265 39 T C 1.211 175.675 174.700 -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 1.786 122.115 120.300 0.049 0.000 2.699 40 Y HA 0.615 5.164 4.550 -0.001 0.000 0.282 40 Y C 0.656 176.617 175.900 0.101 0.000 1.058 40 Y CA -0.907 57.247 58.100 0.089 0.000 1.194 40 Y CB 0.425 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 -1.426 113.236 114.554 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 0.096 0.000 1.462 41 T CA -0.287 61.909 62.100 0.161 0.000 1.073 41 T CB 1.257 70.185 68.868 0.099 0.000 1.319 41 T HN 0.331 nan 8.240 nan 0.000 0.485 42 G N 2.283 111.204 108.800 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 1.130 120.835 119.600 0.175 0.000 2.433 43 M HA 0.571 5.050 4.480 -0.001 0.000 0.290 43 M C -0.803 175.611 176.300 0.190 0.000 1.173 43 M CA -0.658 54.734 55.300 0.155 0.000 0.905 43 M CB 2.568 35.237 32.600 0.115 0.000 1.692 43 M HN 0.704 nan 8.290 nan 0.000 0.462 44 T N 2.207 116.845 114.554 0.141 0.000 2.792 44 T HA 0.647 4.997 4.350 -0.001 0.000 0.280 44 T C -0.549 174.224 174.700 0.123 0.000 0.990 44 T CA -0.650 61.519 62.100 0.116 0.000 0.960 44 T CB 0.982 69.891 68.868 0.069 0.000 0.939 44 T HN 0.615 nan 8.240 nan 0.000 0.439 45 I N 2.530 123.191 120.570 0.151 0.000 2.488 45 I HA 0.702 4.871 4.170 -0.001 0.000 0.299 45 I C 0.110 176.281 176.117 0.090 0.000 0.984 45 I CA -0.636 60.747 61.300 0.138 0.000 1.250 45 I CB 1.574 39.711 38.000 0.229 0.000 1.389 45 I HN 1.047 nan 8.210 nan 0.000 0.488 46 A N 3.982 126.846 122.820 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 1.023 20.056 19.000 0.055 0.000 1.301 46 A HN 1.123 nan 8.150 nan 0.000 0.394 47 G N -0.030 108.800 108.800 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 44.941 45.100 0.045 0.000 1.183 47 G HN 2.127 nan 8.290 nan 0.000 0.488 48 L N 2.205 123.452 121.223 0.041 0.000 2.433 48 L HA 0.488 4.828 4.340 -0.001 0.000 0.275 48 L C 2.091 178.982 176.870 0.035 0.000 1.128 48 L CA 0.752 55.612 54.840 0.033 0.000 0.875 48 L CB 0.712 42.789 42.059 0.029 0.000 1.171 48 L HN 1.432 nan 8.230 nan 0.000 0.463 49 V N 3.953 123.884 119.914 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 1.985 64.302 62.300 0.027 0.000 1.022 49 V CB -2.241 29.595 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 -0.365 3.594 3.960 -0.001 0.000 0.219 50 G HA3 -0.365 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 1.473 46.568 45.100 -0.008 0.000 0.785 50 G HN 0.578 nan 8.290 nan 0.000 0.596 51 D N 0.919 121.339 120.400 0.034 0.000 2.104 51 D HA -0.074 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 55.507 54.000 0.110 0.000 0.830 51 D CB -0.755 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 2.207 54.239 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 -0.968 118.779 119.800 -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 -0.228 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 1.777 63.837 62.300 -0.400 0.000 1.032 54 V CB -0.432 31.166 31.823 -0.376 0.000 0.645 54 V HN 0.353 nan 8.190 nan 0.000 0.447 55 L N -0.220 120.736 121.223 -0.444 0.000 2.042 55 L HA -0.106 4.234 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 2.360 56.949 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 2.746 178.699 176.094 -0.235 0.000 1.051 56 V CA 1.809 63.936 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 2.077 58.112 56.100 -0.107 0.000 0.943 57 R CB -0.718 29.528 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 2.433 178.267 175.900 -0.110 0.000 1.153 58 Y CA 1.143 59.181 58.100 -0.104 0.000 1.115 58 Y CB -0.945 37.445 38.460 -0.117 0.000 0.969 58 Y HN -0.005 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 -0.651 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 -0.144 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 57.938 56.287 -0.061 0.000 0.939 60 K CB -0.387 32.066 32.500 -0.079 0.000 0.721 60 K HN 0.381 nan 8.250 nan 0.000 0.441 61 A N 1.192 124.001 122.820 -0.018 0.000 1.865 61 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 61 A C 2.034 179.610 177.584 -0.013 0.000 1.191 61 A CA 2.200 54.228 52.037 -0.013 0.000 0.623 61 A CB -0.788 18.207 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 1.498 57.887 56.400 -0.019 0.000 0.812 62 E CB -0.396 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 4.231 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 -0.983 41.035 42.059 -0.069 0.000 0.894 63 L HN 0.293 nan 8.230 nan 0.000 0.432 64 E N -0.552 119.657 120.200 0.016 0.000 2.038 64 E HA -0.281 4.068 4.350 -0.001 0.000 0.195 64 E C 2.276 178.903 176.600 0.046 0.000 1.000 64 E CA 1.439 57.852 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 2.051 56.914 54.840 0.037 0.000 0.753 65 L CB -0.819 41.253 42.059 0.021 0.000 0.890 65 L HN 0.318 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 2.875 178.763 175.900 -0.019 0.000 1.154 66 Y CA 2.297 60.382 58.100 -0.026 0.000 1.149 66 Y CB -0.344 38.099 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 1.990 178.306 176.300 0.026 0.000 1.137 67 R CA 1.951 58.142 56.100 0.152 0.000 0.951 67 R CB -0.466 29.903 30.300 0.115 0.000 0.851 67 R HN 0.365 nan 8.270 nan 0.000 0.434 68 L N 1.134 122.364 121.223 0.011 0.000 1.970 68 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 68 L C 2.491 179.331 176.870 -0.050 0.000 1.071 68 L CA 1.878 56.709 54.840 -0.016 0.000 0.751 68 L CB -1.051 41.001 42.059 -0.012 0.000 0.889 68 L HN 0.267 nan 8.230 nan 0.000 0.432 69 Q N -1.200 118.552 119.800 -0.080 0.000 2.170 69 Q HA -0.165 4.174 4.340 -0.001 0.000 0.203 69 Q C 2.173 178.078 176.000 -0.159 0.000 0.976 69 Q CA 1.350 57.086 55.803 -0.113 0.000 0.858 69 Q CB -0.097 28.564 28.738 -0.127 0.000 0.907 69 Q HN 0.356 nan 8.270 nan 0.000 0.433 70 R N -0.431 119.925 120.500 -0.239 0.000 2.334 70 R HA 0.108 4.447 4.340 -0.001 0.000 0.216 70 R C 0.304 176.531 176.300 -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 30.385 30.300 -0.556 0.000 1.046 70 R HN -0.024 nan 8.270 nan 0.000 0.508 71 R N -0.837 119.620 120.500 -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 1.140 57.227 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 -0.470 119.464 119.914 0.033 0.000 3.147 72 V HA 0.499 4.618 4.120 -0.001 0.000 0.306 72 V C -0.707 175.490 176.094 0.171 0.000 1.209 72 V CA -0.913 61.440 62.300 0.088 0.000 1.023 72 V CB 2.316 34.187 31.823 0.079 0.000 1.059 72 V HN 0.344 nan 8.190 nan 0.000 0.435 73 N N 3.229 122.032 118.700 0.173 0.000 2.525 73 N HA 0.379 5.118 4.740 -0.001 0.000 0.271 73 N C -0.188 175.436 175.510 0.190 0.000 1.194 73 N CA -0.109 53.052 53.050 0.184 0.000 0.964 73 N CB 0.836 39.430 38.487 0.178 0.000 1.126 73 N HN 0.766 nan 8.380 nan 0.000 0.452 74 M N 2.547 122.182 119.600 0.058 0.000 2.200 74 M HA 0.248 4.727 4.480 -0.001 0.000 0.355 74 M C -2.260 173.977 176.300 -0.105 0.000 1.283 74 M CA -1.304 53.871 55.300 -0.207 0.000 1.124 74 M CB 0.614 32.766 32.600 -0.747 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 0.695 177.921 177.300 -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 1.791 122.311 120.570 -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 1.835 63.035 61.300 -0.166 0.000 1.347 76 I CB -1.180 36.848 38.000 0.046 0.000 1.044 76 I HN 0.592 nan 8.210 nan 0.000 0.408 77 E N 0.814 120.712 120.200 -0.503 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 1.449 57.471 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 2.427 179.852 177.584 -0.267 0.000 1.186 78 A CA 1.617 53.518 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 -0.228 119.507 119.914 -0.299 0.000 2.343 79 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 79 V C 2.741 178.677 176.094 -0.265 0.000 1.051 79 V CA 2.348 64.487 62.300 -0.269 0.000 1.036 79 V CB -0.873 30.813 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 -0.238 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 2.861 54.668 52.037 -0.385 0.000 0.623 80 A CB -1.419 17.100 19.000 -0.802 0.000 0.826 80 A HN 0.554 nan 8.150 nan 0.000 0.444 81 T N 0.193 114.610 114.554 -0.230 0.000 2.665 81 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 81 T C 1.846 176.481 174.700 -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 -0.125 0.000 1.990 82 L HA -0.070 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 40.936 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 56.901 54.840 -0.092 0.000 0.749 83 L CB -1.283 40.717 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 2.108 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 0.401 119.080 118.700 -0.035 0.000 2.094 85 N HA -0.067 4.672 4.740 -0.001 0.000 0.191 85 N C 1.988 177.492 175.510 -0.011 0.000 1.023 85 N CA 2.007 55.044 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 -0.272 119.316 119.600 -0.019 0.000 2.065 86 M HA -0.178 4.301 4.480 -0.001 0.000 0.259 86 M C 1.610 177.935 176.300 0.042 0.000 1.071 86 M CA 1.367 56.667 55.300 0.001 0.000 1.109 86 M CB -0.311 32.263 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 -0.207 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 1.719 56.601 54.840 0.070 0.000 0.747 87 L CB -1.234 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 -0.240 118.464 118.700 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 0.496 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 0.207 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 0.516 120.450 119.914 0.034 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 0.028 62.350 62.300 0.036 0.000 1.146 90 V CB 0.122 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 -0.563 119.776 120.400 -0.102 0.000 2.173 91 K HA -0.234 4.086 4.320 -0.001 0.000 0.207 91 K C 1.294 177.785 176.600 -0.181 0.000 1.046 91 K CA 2.308 58.475 56.287 -0.201 0.000 0.929 91 K CB -0.542 31.731 32.500 -0.380 0.000 0.720 91 K HN 0.515 nan 8.250 nan 0.000 0.453 92 Y N 0.324 120.626 120.300 0.003 0.000 2.529 92 Y HA 0.219 4.769 4.550 0.000 0.000 0.290 92 Y C 0.942 176.829 175.900 -0.020 0.000 1.177 92 Y CA 0.376 58.472 58.100 -0.006 0.000 1.305 92 Y CB 0.274 38.731 38.460 -0.004 0.000 1.047 92 Y HN 0.042 nan 8.280 nan 0.000 0.522 93 M N 0.896 120.544 119.600 0.081 0.000 4.568 93 M HA 0.186 4.665 4.480 -0.001 0.000 0.533 93 M C -2.719 173.536 176.300 -0.076 0.000 2.143 93 M CA -1.124 54.177 55.300 0.002 0.000 0.483 93 M CB 1.340 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 0.752 121.049 120.300 -0.005 0.000 2.539 95 Y HA 0.191 4.742 4.550 0.000 0.000 0.352 95 Y C 1.465 177.360 175.900 -0.008 0.000 1.004 95 Y CA 0.045 58.139 58.100 -0.011 0.000 1.278 95 Y CB 0.027 38.477 38.460 -0.017 0.000 1.136 95 Y HN 0.167 nan 8.280 nan 0.000 0.528 96 M N 4.898 124.545 119.600 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 2.165 122.128 119.914 0.082 0.000 3.206 97 V HA 0.495 4.614 4.120 -0.001 0.000 0.305 97 V C -1.620 174.504 176.094 0.052 0.000 1.257 97 V CA -0.546 61.793 62.300 0.066 0.000 1.057 97 V CB 2.894 34.758 31.823 0.069 0.000 1.075 97 V HN 0.651 nan 8.190 nan 0.000 0.443 98 Q N 2.683 122.511 119.800 0.046 0.000 2.294 98 Q HA 0.625 4.964 4.340 -0.001 0.000 0.264 98 Q C -1.995 174.034 176.000 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 2.969 124.218 121.223 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 2.105 123.372 121.223 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 4.581 124.572 119.914 0.128 0.000 2.483 101 V HA 0.970 5.089 4.120 -0.001 0.000 0.297 101 V C -0.233 175.975 176.094 0.190 0.000 1.027 101 V CA 0.262 62.637 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 1.522 nan 8.290 nan 0.000 0.478 103 G N -1.296 107.635 108.800 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 -0.278 44.946 45.100 0.206 0.000 0.841 103 G HN 1.313 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 4.584 4.170 -0.001 0.000 0.285 104 I C -0.551 175.580 176.117 0.025 0.000 1.123 104 I CA -0.839 60.496 61.300 0.058 0.000 1.059 104 I CB 1.544 39.535 38.000 -0.014 0.000 1.229 104 I HN 0.759 nan 8.210 nan 0.000 0.442 105 D N 3.631 124.081 120.400 0.083 0.000 3.016 105 D HA 0.043 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 0.708 54.738 54.000 0.050 0.000 1.231 105 D CB -0.263 40.613 40.800 0.127 0.000 0.924 105 D HN 0.321 nan 8.370 nan 0.000 0.200 106 T N -1.330 113.256 114.554 0.053 0.000 3.035 106 T HA 0.374 4.723 4.350 -0.001 0.000 0.268 106 T C 0.288 174.981 174.700 -0.013 0.000 1.109 106 T CA 0.799 62.913 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 0.455 123.246 122.820 -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 -1.533 50.389 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 31.985 31.700 -0.123 0.000 0.949 109 H N -1.176 117.957 119.070 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 3.838 123.874 119.914 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 4.102 124.070 119.950 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 2.292 41.286 39.000 -0.009 0.000 1.142 111 F HN 0.462 nan 8.300 nan 0.000 0.457 112 S N 4.342 120.124 115.700 0.137 0.000 2.480 112 S HA 0.780 5.250 4.470 -0.001 0.000 0.286 112 S C -0.897 173.761 174.600 0.096 0.000 1.180 112 S CA -0.554 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 4.222 124.836 120.570 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 -0.993 60.338 61.300 0.051 0.000 1.053 113 I CB 1.655 39.676 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 53.311 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 0.010 122.847 122.820 0.028 0.000 2.186 115 A HA 0.131 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 1.463 53.526 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 1.563 179.132 177.584 -0.026 0.000 1.278 116 A CA 0.897 52.917 52.037 -0.029 0.000 0.903 116 A CB -0.768 18.205 19.000 -0.045 0.000 0.997 116 A HN 1.775 nan 8.150 nan 0.000 0.510 117 G N -1.157 107.639 108.800 -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 -0.126 108.673 108.800 -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 1.005 116.730 115.700 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 1.185 nan 8.310 nan 0.000 0.483 120 V N 4.251 124.239 119.914 0.123 0.000 2.891 120 V HA 0.569 4.689 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 4.093 124.088 120.200 -0.342 0.000 2.216 121 E HA 0.522 4.871 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 0.825 nan 8.360 nan 0.000 0.393 122 D N 2.020 122.234 120.400 -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 -0.234 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 -0.502 175.585 176.117 -0.049 0.000 1.278 123 I CA 0.362 61.630 61.300 -0.054 0.000 1.272 123 I CB -1.342 36.716 38.000 0.096 0.000 1.029 123 I HN 0.402 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 -1.478 174.291 175.900 -0.219 0.000 1.183 124 Y CA -1.174 56.747 58.100 -0.297 0.000 1.231 124 Y CB -0.071 38.055 38.460 -0.556 0.000 1.390 124 Y HN 0.264 nan 8.280 nan 0.000 0.488 125 A N 1.566 124.292 122.820 -0.158 0.000 2.599 125 A HA 0.759 5.078 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 1.268 20.236 19.000 -0.053 0.000 1.278 125 A HN 1.577 nan 8.150 nan 0.000 0.412 126 S N -0.325 115.218 115.700 -0.261 0.000 2.689 126 S HA 0.938 5.407 4.470 -0.001 0.000 0.306 126 S C -0.350 174.316 174.600 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 65.068 63.200 -0.205 0.000 1.121 126 S HN 1.386 nan 8.310 nan 0.000 0.523 127 T N 0.593 115.196 114.554 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 1.167 110.007 108.800 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 4.426 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 -0.604 62.636 63.200 0.066 0.000 0.845 129 S HN 2.192 nan 8.310 nan 0.000 0.465 130 G N -0.354 108.508 108.800 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 1.169 176.135 174.900 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 0.243 174.968 174.600 0.209 0.000 1.043 131 S CA 1.747 60.043 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 -0.113 nan 4.420 nan 0.000 0.215 132 P C 1.017 178.311 177.300 -0.011 0.000 1.163 132 P CA 1.149 64.194 63.100 -0.092 0.000 0.894 132 P CB -0.147 31.330 31.700 -0.372 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 2.511 178.359 175.800 0.080 0.000 1.121 133 F CA 1.293 59.340 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 -0.637 119.433 119.914 0.260 0.000 2.332 134 V HA -0.339 3.780 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 -0.860 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 1.832 122.184 120.300 0.088 0.000 2.241 135 Y HA -0.085 4.465 4.550 -0.001 0.000 0.286 135 Y C 2.518 178.478 175.900 0.099 0.000 1.166 135 Y CA 1.987 60.149 58.100 0.103 0.000 1.203 135 Y CB -0.957 37.537 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 -0.251 119.720 119.914 0.094 0.000 2.392 137 V HA -0.107 4.012 4.120 -0.001 0.000 0.249 137 V C 2.593 178.694 176.094 0.012 0.000 1.059 137 V CA 1.879 64.207 62.300 0.047 0.000 1.051 137 V CB -0.515 31.328 31.823 0.033 0.000 0.658 137 V HN 0.158 nan 8.190 nan 0.000 0.455 138 L N 0.738 121.950 121.223 -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 -1.203 40.692 42.059 -0.274 0.000 0.892 138 L HN 0.582 nan 8.230 nan 0.000 0.431 139 E N -1.582 118.661 120.200 0.072 0.000 2.265 139 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 139 E C 2.343 178.996 176.600 0.088 0.000 0.996 139 E CA 1.182 57.670 56.400 0.147 0.000 0.832 139 E CB -0.106 29.716 29.700 0.202 0.000 0.756 139 E HN 0.416 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 4.462 4.470 -0.001 0.000 0.224 140 S C 1.482 176.091 174.600 0.015 0.000 1.035 140 S CA 0.839 59.062 58.200 0.038 0.000 0.953 140 S CB 0.053 63.276 63.200 0.038 0.000 0.810 140 S HN 0.323 nan 8.310 nan 0.000 0.497 141 Q N -0.961 118.840 119.800 0.002 0.000 2.164 141 Q HA 0.286 4.625 4.340 -0.001 0.000 0.226 141 Q C -0.762 175.213 176.000 -0.041 0.000 0.813 141 Q CA -0.376 55.415 55.803 -0.020 0.000 0.978 141 Q CB 0.632 29.358 28.738 -0.019 0.000 1.149 141 Q HN 0.641 nan 8.270 nan 0.000 0.489 142 Y N 1.452 121.652 120.300 -0.166 0.000 2.425 142 Y HA 0.296 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 1.008 39.191 38.460 -0.463 0.000 1.253 142 Y HN -0.160 nan 8.280 nan 0.000 0.536 143 S N 4.012 119.062 115.700 -1.083 0.000 2.614 143 S HA 0.275 4.744 4.470 -0.001 0.000 0.275 143 S C 0.004 174.050 174.600 -0.924 0.000 1.161 143 S CA -0.742 56.973 58.200 -0.810 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 3.596 123.376 120.200 -0.700 0.000 2.396 144 E HA -0.092 4.257 4.350 -0.001 0.000 0.200 144 E C 0.576 177.079 176.600 -0.162 0.000 1.023 144 E CA 1.100 57.328 56.400 -0.287 0.000 0.857 144 E CB -0.260 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 0.255 120.545 120.400 -0.183 0.000 2.596 145 K HA 0.230 4.550 4.320 -0.001 0.000 0.211 145 K C -0.004 176.534 176.600 -0.105 0.000 1.046 145 K CA -0.116 56.104 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 0.840 120.367 119.600 -0.122 0.000 2.283 146 M HA 0.089 4.568 4.480 -0.001 0.000 0.314 146 M C 0.773 177.048 176.300 -0.043 0.000 1.153 146 M CA -0.354 54.895 55.300 -0.085 0.000 1.084 146 M CB 1.283 33.828 32.600 -0.092 0.000 1.468 146 M HN 0.064 nan 8.290 nan 0.000 0.474 147 T N -1.850 112.685 114.554 -0.032 0.000 2.927 147 T HA 0.241 4.590 4.350 -0.001 0.000 0.281 147 T C 0.787 175.481 174.700 -0.011 0.000 0.998 147 T CA -0.982 61.106 62.100 -0.020 0.000 1.019 147 T CB 1.262 70.118 68.868 -0.020 0.000 1.061 147 T HN 0.516 nan 8.240 nan 0.000 0.518 148 V N 0.576 120.485 119.914 -0.008 0.000 2.688 148 V HA -0.120 3.999 4.120 -0.001 0.000 0.256 148 V C 1.972 178.059 176.094 -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 -0.773 119.619 120.400 -0.013 0.000 2.162 149 D HA -0.108 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 1.131 55.122 54.000 -0.015 0.000 0.847 149 D CB 0.208 40.999 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 1.040 120.947 119.914 -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 65.427 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 -0.450 119.939 120.400 -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 55.560 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 2.020 178.876 176.870 -0.022 0.000 1.077 154 L CA 1.655 56.486 54.840 -0.016 0.000 0.769 154 L CB -0.721 41.335 42.059 -0.005 0.000 0.890 154 L HN 0.002 nan 8.230 nan 0.000 0.435 155 V N -0.018 119.881 119.914 -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 -0.286 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 1.691 62.980 61.300 -0.018 0.000 1.363 156 I CB -0.481 37.508 38.000 -0.019 0.000 1.051 156 I HN 0.290 nan 8.210 nan 0.000 0.413 157 R N 0.915 121.406 120.500 -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 1.604 57.697 56.100 -0.012 0.000 0.936 157 R CB -0.722 29.571 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 1.786 53.826 52.037 0.005 0.000 0.638 158 A CB -0.814 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 1.494 62.805 61.300 0.018 0.000 1.392 159 I CB -0.368 37.635 38.000 0.006 0.000 1.065 159 I HN 0.268 nan 8.210 nan 0.000 0.418 160 S N 0.702 116.401 115.700 -0.001 0.000 2.368 160 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 160 S C 2.241 176.827 174.600 -0.023 0.000 1.030 160 S CA 1.325 59.518 58.200 -0.011 0.000 0.999 160 S CB -0.309 62.883 63.200 -0.015 0.000 0.844 160 S HN 0.548 nan 8.310 nan 0.000 0.459 161 A N 1.909 124.719 122.820 -0.017 0.000 1.851 161 A HA 0.005 4.324 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 1.940 53.954 52.037 -0.039 0.000 0.622 161 A CB -1.431 17.569 19.000 0.000 0.000 0.831 161 A HN 0.545 nan 8.150 nan 0.000 0.444 162 A N -0.315 122.519 122.820 0.023 0.000 1.958 162 A HA -0.258 4.061 4.320 -0.001 0.000 0.221 162 A C 2.058 179.643 177.584 0.003 0.000 1.178 162 A CA 2.166 54.262 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 -0.872 119.521 120.400 -0.011 0.000 2.209 163 K HA -0.138 4.181 4.320 -0.001 0.000 0.204 163 K C 2.218 178.781 176.600 -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 32.416 32.500 -0.011 0.000 0.729 163 K HN 0.487 nan 8.250 nan 0.000 0.451 164 Q N 0.098 119.826 119.800 -0.119 0.000 2.096 164 Q HA -0.047 4.293 4.340 -0.001 0.000 0.197 164 Q C 1.634 177.503 176.000 -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 -0.537 175.643 176.300 -0.201 0.000 0.905 165 R CA 0.141 55.906 56.100 -0.558 0.000 1.064 165 R CB 0.313 29.759 30.300 -1.425 0.000 1.046 165 R HN 0.062 nan 8.270 nan 0.000 0.508 166 D N -0.925 119.457 120.400 -0.030 0.000 2.421 166 D HA 0.054 4.693 4.640 -0.001 0.000 0.254 166 D C 0.521 176.872 176.300 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 2.313 118.055 115.700 0.069 0.000 2.465 167 S HA -0.166 4.303 4.470 -0.001 0.000 0.241 167 S C 1.877 176.512 174.600 0.059 0.000 1.000 167 S CA 0.772 59.002 58.200 0.051 0.000 0.964 167 S CB -0.158 63.071 63.200 0.047 0.000 0.763 167 S HN 0.448 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 1.253 178.875 177.584 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 -1.408 114.332 115.700 0.066 0.000 2.593 169 S HA 0.722 5.192 4.470 -0.001 0.000 0.297 169 S C 0.151 174.774 174.600 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 64.978 63.200 0.070 0.000 1.054 169 S HN 1.050 nan 8.310 nan 0.000 0.516 170 G N -0.424 108.395 108.800 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 0.193 175.095 174.900 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 2.246 172 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 1.406 172 M CA -0.742 54.554 55.300 -0.005 0.000 1.089 172 M CB 0.392 32.989 32.600 -0.006 0.000 1.782 172 M HN 1.020 nan 8.290 nan 0.000 0.457 173 I N 5.757 126.319 120.570 -0.012 0.000 2.428 173 I HA 0.400 4.569 4.170 -0.001 0.000 0.289 173 I C -1.315 174.788 176.117 -0.024 0.000 1.019 173 I CA -0.207 61.083 61.300 -0.017 0.000 1.351 173 I CB 0.671 38.663 38.000 -0.014 0.000 1.412 173 I HN 0.929 nan 8.210 nan 0.000 0.513 174 D N 6.686 127.066 120.400 -0.033 0.000 2.738 174 D HA 0.513 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 2.300 43.074 40.800 -0.043 0.000 1.552 174 D HN 0.358 nan 8.370 nan 0.000 0.480 175 V N -0.073 119.807 119.914 -0.056 0.000 3.001 175 V HA 0.935 5.055 4.120 -0.001 0.000 0.314 175 V C -1.431 174.595 176.094 -0.113 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 4.166 126.887 122.820 -0.165 0.000 2.381 176 A HA 0.793 5.112 4.320 -0.001 0.000 0.299 176 A C -1.119 176.288 177.584 -0.296 0.000 1.049 176 A CA -0.240 51.596 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 1.810 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 0.815 4.935 4.120 -0.001 0.000 0.299 177 V C -0.645 175.350 176.094 -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 1.932 40.024 38.000 0.153 0.000 1.245 178 I HN 0.790 nan 8.210 nan 0.000 0.434 179 T N 4.390 119.003 114.554 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 61.593 62.100 0.066 0.000 1.005 179 T CB 2.084 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 1.789 122.282 120.500 -0.013 0.000 2.096 180 R HA 0.043 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 2.028 58.060 56.100 -0.112 0.000 0.968 180 R CB -0.507 29.688 30.300 -0.176 0.000 0.861 180 R HN 0.601 nan 8.270 nan 0.000 0.440 181 K N 0.554 120.984 120.400 0.050 0.000 1.978 181 K HA -0.123 4.196 4.320 -0.001 0.000 0.214 181 K C 0.823 177.488 176.600 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 32.327 32.500 0.038 0.000 0.721 181 K HN 0.244 nan 8.250 nan 0.000 0.441 182 D N -0.816 119.651 120.400 0.111 0.000 2.369 182 D HA 0.177 4.816 4.640 -0.001 0.000 0.211 182 D C 0.881 177.271 176.300 0.150 0.000 1.077 182 D CA 0.772 54.836 54.000 0.107 0.000 0.842 182 D CB 0.626 41.464 40.800 0.063 0.000 0.947 182 D HN 0.439 nan 8.370 nan 0.000 0.509 183 G N 1.484 110.441 108.800 0.263 0.000 2.584 183 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.229 183 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.229 183 G C -0.704 174.344 174.900 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 0.764 121.105 120.300 0.068 0.000 2.486 184 Y HA 0.538 5.087 4.550 -0.001 0.000 0.348 184 Y C 0.466 176.381 175.900 0.026 0.000 1.000 184 Y CA -0.160 57.972 58.100 0.053 0.000 1.253 184 Y CB 0.903 39.385 38.460 0.036 0.000 1.140 184 Y HN 1.112 nan 8.280 nan 0.000 0.526 185 V N 7.669 127.496 119.914 -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 -0.621 61.620 62.300 -0.097 0.000 0.860 185 V CB 1.638 33.442 31.823 -0.032 0.000 0.991 185 V HN 0.843 nan 8.190 nan 0.000 0.427 186 Q N 4.822 124.539 119.800 -0.139 0.000 2.322 186 Q HA 0.464 4.803 4.340 -0.001 0.000 0.256 186 Q C -0.876 175.082 176.000 -0.069 0.000 0.960 186 Q CA -0.795 54.929 55.803 -0.131 0.000 0.934 186 Q CB 1.321 30.055 28.738 -0.007 0.000 1.200 186 Q HN 0.808 nan 8.270 nan 0.000 0.435 187 L N 6.618 127.793 121.223 -0.080 0.000 2.514 187 L HA 0.104 4.443 4.340 -0.001 0.000 0.280 187 L C -2.019 174.832 176.870 -0.031 0.000 1.223 187 L CA -0.654 54.156 54.840 -0.050 0.000 0.864 187 L CB -0.164 41.865 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 -0.050 63.042 63.100 -0.013 0.000 0.765 188 P CB 0.758 32.453 31.700 -0.009 0.000 0.835 189 T N 2.021 116.568 114.554 -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 2.363 64.456 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 0.597 nan 8.240 nan 0.000 0.445 190 D N 0.046 120.441 120.400 -0.008 0.000 2.104 190 D HA -0.237 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 55.484 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 3.867 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 1.756 63.045 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 0.352 120.545 120.200 -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 1.051 116.745 115.700 -0.010 0.000 2.343 194 S HA -0.172 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 59.471 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 0.196 120.689 120.500 -0.012 0.000 2.139 195 R HA -0.047 4.292 4.340 -0.001 0.000 0.243 195 R C 2.298 178.590 176.300 -0.013 0.000 1.145 195 R CA 1.670 57.763 56.100 -0.013 0.000 0.976 195 R CB -0.562 29.728 30.300 -0.015 0.000 0.866 195 R HN 0.517 nan 8.270 nan 0.000 0.449 196 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 2.803 178.914 176.117 -0.011 0.000 1.066 196 I CA 1.401 62.694 61.300 -0.012 0.000 1.324 196 I CB -0.395 37.598 38.000 -0.012 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 4.144 4.320 -0.001 0.000 0.209 198 K C 2.001 178.595 176.600 -0.011 0.000 1.048 198 K CA 1.865 58.147 56.287 -0.010 0.000 0.926 198 K CB -0.265 32.229 32.500 -0.010 0.000 0.713 198 K HN 0.340 nan 8.250 nan 0.000 0.444 199 L N 0.176 121.392 121.223 -0.011 0.000 2.551 199 L HA 0.020 4.360 4.340 -0.001 0.000 0.228 199 L C 1.212 178.075 176.870 -0.012 0.000 1.153 199 L CA 0.720 55.553 54.840 -0.012 0.000 0.851 199 L CB -0.256 41.795 42.059 -0.013 0.000 0.959 199 L HN 0.689 nan 8.230 nan 0.000 0.451 200 G N -0.388 108.405 108.800 -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 0.053 174.946 174.900 -0.013 0.000 1.005 200 G CA -0.047 45.047 45.100 -0.011 0.000 0.713 200 G HN 0.110 nan 8.290 nan 0.000 0.515 201 L N -0.475 120.741 121.223 -0.013 0.000 2.642 201 L HA 0.865 5.204 4.340 -0.001 0.000 0.229 201 L C 0.943 177.805 176.870 -0.014 0.000 1.179 201 L CA -0.756 54.076 54.840 -0.014 0.000 0.834 201 L CB 0.778 42.828 42.059 -0.014 0.000 1.515 201 L HN 0.342 nan 8.230 nan 0.000 0.512 202 I N -0.107 120.454 120.570 -0.015 0.000 2.827 202 I HA 0.525 4.694 4.170 -0.001 0.000 0.298 202 I C -1.312 174.798 176.117 -0.012 0.000 1.235 202 I CA -0.678 60.614 61.300 -0.013 0.000 1.021 202 I CB 1.626 39.617 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