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 2j6r_1_B DATA FIRST_RESID 0 DATA SEQUENCE SWMTGDFNGS VDIGGSITAD DYRQKWEWKV GTGLNGFGNV LNDLTNGGTK DATA SEQUENCE LTITVTGNKP ILLGRTKEAF ATPXXXXXDG IPHIAFTDYE GASVVLRNPX DATA SEQUENCE XXXXKKGLAY FVLPMKNAEG TKVGSVKVNA SYAGVLGRGG VTSADGELLS DATA SEQUENCE LFADGLSSIF YGGLPRGSEL SAGSAAAERT KLFGSLSRND ILGQIQRVNA DATA SEQUENCE NITSLVDVAG SYRENMEYTD GTVVSAAYAL GIANGQTIEA TFNQAVTTST DATA SEQUENCE QWSAPLNVAI TYY 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.545 174.600 -0.092 0.000 1.055 0 S CA 0.000 58.236 58.200 0.059 0.000 1.107 0 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 1 W N 1.440 122.751 121.300 0.019 0.000 2.785 1 W HA 0.796 5.455 4.660 -0.000 0.000 0.333 1 W C -0.104 176.422 176.519 0.012 0.000 1.062 1 W CA -0.859 56.481 57.345 -0.009 0.000 1.233 1 W CB 1.429 30.881 29.460 -0.014 0.000 1.413 1 W HN 0.116 nan 8.180 nan 0.000 0.489 2 M N 2.386 122.103 119.600 0.196 0.000 2.423 2 M HA 0.528 5.009 4.480 0.001 0.000 0.335 2 M C 0.583 177.001 176.300 0.196 0.000 1.177 2 M CA -0.496 54.931 55.300 0.211 0.000 1.038 2 M CB 1.747 34.541 32.600 0.323 0.000 1.641 2 M HN 0.524 nan 8.290 nan 0.000 0.455 3 T N -1.054 113.611 114.554 0.185 0.000 2.889 3 T HA 0.902 5.252 4.350 0.001 0.000 0.278 3 T C 0.597 175.418 174.700 0.202 0.000 0.995 3 T CA -0.064 62.132 62.100 0.160 0.000 0.966 3 T CB 1.285 70.200 68.868 0.078 0.000 1.237 3 T HN 1.036 nan 8.240 nan 0.000 0.591 4 G N 0.750 109.653 108.800 0.171 0.000 2.575 4 G HA2 -0.205 3.755 3.960 0.001 0.000 0.267 4 G HA3 -0.205 3.755 3.960 0.001 0.000 0.267 4 G C -0.631 174.530 174.900 0.434 0.000 1.264 4 G CA 0.154 45.387 45.100 0.221 0.000 0.935 4 G HN 0.905 nan 8.290 nan 0.000 0.568 5 D N 0.874 121.465 120.400 0.318 0.000 2.671 5 D HA 0.401 5.042 4.640 0.001 0.000 0.228 5 D C 0.473 176.876 176.300 0.172 0.000 1.102 5 D CA -0.017 54.124 54.000 0.235 0.000 1.044 5 D CB -0.636 40.250 40.800 0.142 0.000 1.113 5 D HN 0.448 nan 8.370 nan 0.000 0.480 6 F N 1.671 121.661 119.950 0.067 0.000 2.572 6 F HA 0.101 4.628 4.527 0.001 0.000 0.370 6 F C 0.088 175.884 175.800 -0.007 0.000 1.103 6 F CA -0.062 57.962 58.000 0.040 0.000 1.286 6 F CB 0.372 39.409 39.000 0.061 0.000 1.105 6 F HN -0.032 nan 8.300 nan 0.000 0.583 7 N N 3.302 121.506 118.700 -0.826 0.000 2.296 7 N HA 0.731 5.472 4.740 0.001 0.000 0.294 7 N C -0.578 174.281 175.510 -1.086 0.000 1.033 7 N CA -0.514 52.101 53.050 -0.725 0.000 0.839 7 N CB 2.072 40.357 38.487 -0.336 0.000 1.395 7 N HN 0.851 nan 8.380 nan 0.000 0.479 8 G N -0.498 107.846 108.800 -0.761 0.000 2.682 8 G HA2 0.671 4.632 3.960 0.001 0.000 0.290 8 G HA3 0.671 4.632 3.960 0.001 0.000 0.290 8 G C -1.574 173.248 174.900 -0.130 0.000 1.425 8 G CA -0.656 44.185 45.100 -0.432 0.000 0.807 8 G HN 0.563 nan 8.290 nan 0.000 0.482 9 S N -1.682 113.999 115.700 -0.031 0.000 2.541 9 S HA 0.724 5.195 4.470 0.001 0.000 0.271 9 S C -1.490 173.138 174.600 0.047 0.000 1.133 9 S CA -0.714 57.495 58.200 0.015 0.000 0.876 9 S CB 2.007 65.206 63.200 -0.002 0.000 1.105 9 S HN 1.022 nan 8.310 nan 0.000 0.470 10 V N 2.631 122.585 119.914 0.066 0.000 2.376 10 V HA 0.427 4.548 4.120 0.001 0.000 0.287 10 V C -0.949 175.187 176.094 0.069 0.000 1.015 10 V CA -0.658 61.686 62.300 0.073 0.000 0.834 10 V CB 1.450 33.332 31.823 0.099 0.000 1.001 10 V HN 0.941 nan 8.190 nan 0.000 0.428 11 D N 4.987 125.409 120.400 0.038 0.000 2.308 11 D HA 0.501 5.141 4.640 0.001 0.000 0.251 11 D C -0.348 175.967 176.300 0.024 0.000 1.127 11 D CA 0.217 54.227 54.000 0.018 0.000 0.876 11 D CB 2.148 42.932 40.800 -0.028 0.000 1.176 11 D HN 0.345 nan 8.370 nan 0.000 0.446 12 I N 1.521 122.115 120.570 0.041 0.000 2.418 12 I HA 0.597 4.768 4.170 0.001 0.000 0.287 12 I C 0.667 176.697 176.117 -0.145 0.000 1.008 12 I CA -0.325 61.020 61.300 0.076 0.000 1.104 12 I CB 2.043 40.175 38.000 0.220 0.000 1.264 12 I HN 0.394 nan 8.210 nan 0.000 0.438 13 G N 3.179 111.728 108.800 -0.418 0.000 2.322 13 G HA2 0.667 4.627 3.960 0.001 0.000 0.295 13 G HA3 0.667 4.627 3.960 0.001 0.000 0.295 13 G C -1.188 173.066 174.900 -1.077 0.000 1.369 13 G CA 0.016 44.370 45.100 -1.244 0.000 0.821 13 G HN 0.928 nan 8.290 nan 0.000 0.536 14 G N -1.540 106.397 108.800 -1.437 0.000 2.428 14 G HA2 0.699 4.659 3.960 0.001 0.000 0.305 14 G HA3 0.699 4.659 3.960 0.001 0.000 0.305 14 G C -1.296 173.458 174.900 -0.243 0.000 1.260 14 G CA 0.777 45.596 45.100 -0.469 0.000 0.853 14 G HN 1.684 nan 8.290 nan 0.000 0.480 15 S N -0.912 114.873 115.700 0.142 0.000 2.526 15 S HA 0.769 5.240 4.470 0.001 0.000 0.293 15 S C -0.941 173.832 174.600 0.288 0.000 1.092 15 S CA -0.685 57.631 58.200 0.193 0.000 0.980 15 S CB 0.915 64.185 63.200 0.117 0.000 1.048 15 S HN 0.553 nan 8.310 nan 0.000 0.483 16 I N 4.142 124.859 120.570 0.245 0.000 2.410 16 I HA 0.387 4.557 4.170 0.001 0.000 0.286 16 I C 0.266 176.435 176.117 0.086 0.000 1.009 16 I CA -0.531 60.864 61.300 0.157 0.000 1.111 16 I CB 2.028 40.080 38.000 0.087 0.000 1.262 16 I HN 0.724 nan 8.210 nan 0.000 0.443 17 T N 1.722 116.319 114.554 0.072 0.000 2.883 17 T HA 0.695 5.045 4.350 0.001 0.000 0.284 17 T C 0.368 175.088 174.700 0.035 0.000 1.041 17 T CA -0.595 61.535 62.100 0.051 0.000 1.007 17 T CB 2.096 71.001 68.868 0.063 0.000 1.220 17 T HN 0.513 nan 8.240 nan 0.000 0.552 18 A N 0.035 122.873 122.820 0.030 0.000 2.460 18 A HA 0.460 4.781 4.320 0.001 0.000 0.258 18 A C 0.698 178.305 177.584 0.038 0.000 1.300 18 A CA 0.411 52.464 52.037 0.027 0.000 0.913 18 A CB -1.117 17.896 19.000 0.022 0.000 1.031 18 A HN 1.027 nan 8.150 nan 0.000 0.512 19 D N 0.479 120.905 120.400 0.042 0.000 2.723 19 D HA -0.167 4.473 4.640 0.001 0.000 0.236 19 D C -0.308 176.029 176.300 0.062 0.000 1.138 19 D CA 1.046 55.075 54.000 0.048 0.000 0.676 19 D CB -1.426 39.399 40.800 0.043 0.000 1.069 19 D HN 0.572 nan 8.370 nan 0.000 0.430 20 D N -0.232 120.196 120.400 0.047 0.000 2.487 20 D HA -0.127 4.514 4.640 0.001 0.000 0.243 20 D C 1.625 177.933 176.300 0.014 0.000 1.154 20 D CA 0.097 54.115 54.000 0.029 0.000 0.876 20 D CB 0.094 40.873 40.800 -0.035 0.000 1.161 20 D HN 0.522 nan 8.370 nan 0.000 0.478 21 Y N 3.095 123.407 120.300 0.020 0.000 2.465 21 Y HA -0.095 4.456 4.550 0.001 0.000 0.289 21 Y C 1.816 177.729 175.900 0.022 0.000 1.150 21 Y CA 0.755 58.864 58.100 0.014 0.000 1.293 21 Y CB -0.253 38.213 38.460 0.009 0.000 0.977 21 Y HN 0.285 nan 8.280 nan 0.000 0.556 22 R N 0.551 120.753 120.500 -0.497 0.000 2.276 22 R HA 0.097 4.438 4.340 0.001 0.000 0.196 22 R C 0.074 176.320 176.300 -0.089 0.000 0.961 22 R CA 0.220 56.118 56.100 -0.336 0.000 1.024 22 R CB 0.057 30.093 30.300 -0.440 0.000 0.940 22 R HN 0.470 nan 8.270 nan 0.000 0.480 23 Q N 0.688 120.462 119.800 -0.043 0.000 2.360 23 Q HA 0.159 4.500 4.340 0.001 0.000 0.254 23 Q C 0.167 176.200 176.000 0.056 0.000 0.975 23 Q CA -0.134 55.700 55.803 0.053 0.000 0.912 23 Q CB 1.294 30.065 28.738 0.055 0.000 1.212 23 Q HN -0.129 nan 8.270 nan 0.000 0.452 24 K N 1.407 121.864 120.400 0.094 0.000 2.380 24 K HA 0.135 4.455 4.320 0.001 0.000 0.198 24 K C -0.588 175.843 176.600 -0.281 0.000 1.070 24 K CA 0.355 56.568 56.287 -0.123 0.000 1.040 24 K CB 0.833 33.193 32.500 -0.233 0.000 0.903 24 K HN 0.456 nan 8.250 nan 0.000 0.549 25 W N 1.887 123.197 121.300 0.016 0.000 2.882 25 W HA 0.318 4.978 4.660 0.001 0.000 0.345 25 W C -0.113 176.314 176.519 -0.153 0.000 1.125 25 W CA -0.748 56.538 57.345 -0.098 0.000 1.167 25 W CB 1.167 30.650 29.460 0.039 0.000 1.431 25 W HN -0.112 nan 8.180 nan 0.000 0.543 26 E N 0.249 120.321 120.200 -0.213 0.000 2.408 26 E HA 0.722 5.073 4.350 0.001 0.000 0.275 26 E C -1.783 174.477 176.600 -0.567 0.000 0.935 26 E CA -1.058 55.224 56.400 -0.197 0.000 0.775 26 E CB 2.271 31.947 29.700 -0.041 0.000 1.277 26 E HN 0.444 nan 8.360 nan 0.000 0.455 27 W N 0.669 122.013 121.300 0.074 0.000 3.167 27 W HA 0.487 5.148 4.660 0.001 0.000 0.324 27 W C -0.975 175.549 176.519 0.009 0.000 1.230 27 W CA -0.620 56.749 57.345 0.041 0.000 1.184 27 W CB 2.077 31.549 29.460 0.020 0.000 1.414 27 W HN 0.730 nan 8.180 nan 0.000 0.551 28 K N -0.415 120.123 120.400 0.230 0.000 2.546 28 K HA 0.796 5.117 4.320 0.001 0.000 0.264 28 K C -1.448 175.203 176.600 0.086 0.000 0.937 28 K CA -1.088 55.264 56.287 0.108 0.000 0.833 28 K CB 1.987 34.506 32.500 0.030 0.000 1.378 28 K HN 0.434 nan 8.250 nan 0.000 0.432 29 V N -0.816 119.118 119.914 0.033 0.000 2.581 29 V HA 0.875 4.996 4.120 0.001 0.000 0.303 29 V C 0.727 176.815 176.094 -0.011 0.000 1.041 29 V CA 0.396 62.705 62.300 0.015 0.000 0.907 29 V CB 0.338 32.160 31.823 -0.002 0.000 0.994 29 V HN 1.286 nan 8.190 nan 0.000 0.442 30 G N 3.721 112.519 108.800 -0.004 0.000 2.574 30 G HA2 -0.016 3.944 3.960 0.001 0.000 0.282 30 G HA3 -0.016 3.944 3.960 0.001 0.000 0.282 30 G C 0.220 175.109 174.900 -0.019 0.000 1.257 30 G CA 0.614 45.708 45.100 -0.011 0.000 0.956 30 G HN 2.595 nan 8.290 nan 0.000 0.560 31 T N -2.956 111.583 114.554 -0.025 0.000 3.170 31 T HA 0.821 5.171 4.350 0.001 0.000 0.315 31 T C 0.154 174.832 174.700 -0.035 0.000 0.967 31 T CA 0.547 62.629 62.100 -0.029 0.000 1.024 31 T CB 1.288 70.151 68.868 -0.007 0.000 1.018 31 T HN 2.477 nan 8.240 nan 0.000 0.449 32 G N 1.141 109.897 108.800 -0.072 0.000 2.578 32 G HA2 0.550 4.511 3.960 0.001 0.000 0.302 32 G HA3 0.550 4.511 3.960 0.001 0.000 0.302 32 G C -0.762 174.056 174.900 -0.137 0.000 1.243 32 G CA -0.939 44.121 45.100 -0.067 0.000 0.843 32 G HN 0.677 nan 8.290 nan 0.000 0.486 33 L N 0.960 122.117 121.223 -0.110 0.000 3.069 33 L HA 0.266 4.606 4.340 0.001 0.000 0.271 33 L C 0.817 177.603 176.870 -0.140 0.000 1.201 33 L CA -0.038 54.760 54.840 -0.071 0.000 1.015 33 L CB 0.453 42.609 42.059 0.162 0.000 1.371 33 L HN 0.547 nan 8.230 nan 0.000 0.574 34 N N -0.566 117.989 118.700 -0.241 0.000 2.338 34 N HA 0.095 4.836 4.740 0.001 0.000 0.251 34 N C 0.846 176.180 175.510 -0.293 0.000 1.199 34 N CA 0.103 53.006 53.050 -0.244 0.000 0.879 34 N CB 0.589 38.974 38.487 -0.170 0.000 1.159 34 N HN 0.038 nan 8.380 nan 0.000 0.514 35 G N -0.594 107.932 108.800 -0.456 0.000 3.159 35 G HA2 0.205 4.165 3.960 0.001 0.000 0.232 35 G HA3 0.205 4.165 3.960 0.001 0.000 0.232 35 G C -0.270 174.485 174.900 -0.241 0.000 1.116 35 G CA -0.485 44.426 45.100 -0.314 0.000 0.767 35 G HN 0.191 nan 8.290 nan 0.000 0.547 36 F N 1.240 121.189 119.950 -0.002 0.000 2.572 36 F HA 0.408 4.936 4.527 0.002 0.000 0.370 36 F C 1.159 177.019 175.800 0.099 0.000 1.103 36 F CA 0.292 58.339 58.000 0.079 0.000 1.286 36 F CB 1.157 40.258 39.000 0.168 0.000 1.105 36 F HN 0.036 nan 8.300 nan 0.000 0.583 37 G N 2.808 111.799 108.800 0.318 0.000 2.609 37 G HA2 0.567 4.527 3.960 0.001 0.000 0.308 37 G HA3 0.567 4.527 3.960 0.001 0.000 0.308 37 G C -1.463 173.568 174.900 0.218 0.000 1.369 37 G CA -0.655 44.583 45.100 0.230 0.000 0.958 37 G HN 0.650 nan 8.290 nan 0.000 0.499 38 N N -0.839 117.984 118.700 0.206 0.000 2.697 38 N HA 0.731 5.472 4.740 0.001 0.000 0.272 38 N C -0.531 175.044 175.510 0.108 0.000 1.381 38 N CA -0.720 52.420 53.050 0.151 0.000 0.797 38 N CB 2.774 41.357 38.487 0.161 0.000 1.523 38 N HN 0.571 nan 8.380 nan 0.000 0.518 39 V N -1.242 118.713 119.914 0.068 0.000 3.046 39 V HA 0.469 4.589 4.120 0.001 0.000 0.316 39 V C 1.016 177.118 176.094 0.014 0.000 1.104 39 V CA -0.837 61.489 62.300 0.043 0.000 1.006 39 V CB 1.172 33.017 31.823 0.036 0.000 1.058 39 V HN 0.649 nan 8.190 nan 0.000 0.440 40 L N 0.331 121.552 121.223 -0.003 0.000 2.081 40 L HA -0.128 4.213 4.340 0.001 0.000 0.212 40 L C 2.257 179.110 176.870 -0.029 0.000 1.080 40 L CA 1.862 56.683 54.840 -0.032 0.000 0.754 40 L CB -0.586 41.453 42.059 -0.033 0.000 0.893 40 L HN 0.790 nan 8.230 nan 0.000 0.433 41 N N -0.240 118.452 118.700 -0.012 0.000 2.520 41 N HA -0.137 4.603 4.740 0.001 0.000 0.185 41 N C 1.240 176.744 175.510 -0.011 0.000 1.068 41 N CA 0.822 53.865 53.050 -0.011 0.000 0.911 41 N CB -0.274 38.211 38.487 -0.002 0.000 0.961 41 N HN 0.352 nan 8.380 nan 0.000 0.446 42 D N 0.366 120.762 120.400 -0.007 0.000 2.224 42 D HA -0.003 4.637 4.640 0.001 0.000 0.205 42 D C 0.674 176.962 176.300 -0.022 0.000 0.965 42 D CA 0.242 54.237 54.000 -0.008 0.000 0.852 42 D CB 0.175 40.979 40.800 0.007 0.000 0.947 42 D HN 0.241 nan 8.370 nan 0.000 0.494 43 L N 0.892 122.096 121.223 -0.032 0.000 2.461 43 L HA 0.120 4.461 4.340 0.001 0.000 0.272 43 L C 1.207 178.057 176.870 -0.033 0.000 1.197 43 L CA 0.121 54.936 54.840 -0.041 0.000 0.836 43 L CB 0.654 42.672 42.059 -0.069 0.000 1.105 43 L HN 0.011 nan 8.230 nan 0.000 0.477 44 T N -1.995 112.541 114.554 -0.030 0.000 2.883 44 T HA 0.368 4.719 4.350 0.001 0.000 0.284 44 T C 0.033 174.719 174.700 -0.023 0.000 1.041 44 T CA -0.919 61.164 62.100 -0.027 0.000 1.007 44 T CB 1.414 70.264 68.868 -0.030 0.000 1.220 44 T HN 0.630 nan 8.240 nan 0.000 0.552 45 N N 0.462 119.148 118.700 -0.022 0.000 2.727 45 N HA -0.174 4.566 4.740 0.001 0.000 0.251 45 N C 0.826 176.327 175.510 -0.014 0.000 1.040 45 N CA 0.982 54.021 53.050 -0.018 0.000 0.712 45 N CB -1.600 36.875 38.487 -0.019 0.000 0.912 45 N HN 1.786 nan 8.380 nan 0.000 0.545 46 G N -0.841 107.948 108.800 -0.017 0.000 2.295 46 G HA2 -0.013 3.948 3.960 0.001 0.000 0.287 46 G HA3 -0.013 3.948 3.960 0.001 0.000 0.287 46 G C 1.017 175.903 174.900 -0.023 0.000 1.055 46 G CA 0.991 46.081 45.100 -0.018 0.000 0.922 46 G HN 1.660 nan 8.290 nan 0.000 0.503 47 G N -1.618 107.163 108.800 -0.032 0.000 2.198 47 G HA2 -0.019 3.942 3.960 0.001 0.000 0.260 47 G HA3 -0.019 3.942 3.960 0.001 0.000 0.260 47 G C 1.180 176.044 174.900 -0.060 0.000 1.025 47 G CA 1.803 46.869 45.100 -0.057 0.000 0.769 47 G HN 2.317 nan 8.290 nan 0.000 0.507 48 T N -3.693 110.859 114.554 -0.003 0.000 2.971 48 T HA 0.428 4.779 4.350 0.001 0.000 0.252 48 T C 0.700 175.491 174.700 0.152 0.000 1.022 48 T CA 0.929 63.076 62.100 0.078 0.000 0.980 48 T CB 0.694 69.597 68.868 0.059 0.000 1.044 48 T HN 0.494 nan 8.240 nan 0.000 0.501 49 K N 0.908 121.344 120.400 0.061 0.000 2.413 49 K HA 0.596 4.917 4.320 0.001 0.000 0.257 49 K C -1.896 174.699 176.600 -0.009 0.000 0.946 49 K CA -1.085 55.213 56.287 0.019 0.000 0.823 49 K CB 1.651 34.130 32.500 -0.033 0.000 1.109 49 K HN 0.154 nan 8.250 nan 0.000 0.427 50 L N 3.333 124.533 121.223 -0.039 0.000 2.313 50 L HA 0.485 4.825 4.340 0.001 0.000 0.283 50 L C -1.156 175.623 176.870 -0.152 0.000 1.013 50 L CA 0.211 54.997 54.840 -0.089 0.000 0.816 50 L CB 1.995 43.991 42.059 -0.105 0.000 1.236 50 L HN 0.596 nan 8.230 nan 0.000 0.419 51 T N 6.560 121.044 114.554 -0.116 0.000 2.791 51 T HA 0.583 4.933 4.350 0.001 0.000 0.288 51 T C -0.206 174.419 174.700 -0.124 0.000 0.999 51 T CA -0.067 61.957 62.100 -0.125 0.000 0.952 51 T CB 0.536 69.347 68.868 -0.094 0.000 0.938 51 T HN 0.403 nan 8.240 nan 0.000 0.444 52 I N 2.858 123.324 120.570 -0.172 0.000 2.354 52 I HA 0.286 4.456 4.170 0.001 0.000 0.292 52 I C 0.361 176.379 176.117 -0.164 0.000 0.989 52 I CA -0.582 60.587 61.300 -0.219 0.000 1.188 52 I CB 1.691 39.410 38.000 -0.468 0.000 1.342 52 I HN 0.477 nan 8.210 nan 0.000 0.457 53 T N 6.244 120.740 114.554 -0.097 0.000 2.738 53 T HA 0.251 4.602 4.350 0.001 0.000 0.298 53 T C -0.003 174.697 174.700 -0.001 0.000 0.962 53 T CA -0.418 61.658 62.100 -0.041 0.000 0.972 53 T CB 0.915 69.774 68.868 -0.015 0.000 0.928 53 T HN 0.423 nan 8.240 nan 0.000 0.474 54 V N 3.263 123.195 119.914 0.029 0.000 2.775 54 V HA 0.565 4.686 4.120 0.001 0.000 0.299 54 V C 0.049 176.213 176.094 0.117 0.000 1.062 54 V CA -0.180 62.192 62.300 0.120 0.000 1.063 54 V CB 1.036 32.973 31.823 0.189 0.000 0.994 54 V HN 0.792 nan 8.190 nan 0.000 0.483 55 T N 4.817 119.457 114.554 0.144 0.000 2.771 55 T HA 0.743 5.093 4.350 0.001 0.000 0.281 55 T C 0.224 174.981 174.700 0.096 0.000 0.982 55 T CA 0.630 62.791 62.100 0.101 0.000 0.978 55 T CB 0.502 69.426 68.868 0.093 0.000 0.930 55 T HN 2.038 nan 8.240 nan 0.000 0.447 56 G N 3.554 112.395 108.800 0.068 0.000 2.746 56 G HA2 -0.178 3.782 3.960 0.001 0.000 0.685 56 G HA3 -0.178 3.782 3.960 0.001 0.000 0.685 56 G C -0.854 174.091 174.900 0.076 0.000 1.350 56 G CA -1.170 43.962 45.100 0.054 0.000 0.837 56 G HN 0.804 nan 8.290 nan 0.000 0.564 57 N N 1.236 119.955 118.700 0.033 0.000 2.420 57 N HA 0.457 5.198 4.740 0.001 0.000 0.249 57 N C -0.337 175.312 175.510 0.232 0.000 1.033 57 N CA -0.550 52.535 53.050 0.058 0.000 0.944 57 N CB 0.981 39.261 38.487 -0.345 0.000 1.113 57 N HN 0.333 nan 8.380 nan 0.000 0.502 58 K N 3.343 123.971 120.400 0.379 0.000 2.316 58 K HA 0.353 4.674 4.320 0.001 0.000 0.267 58 K C -2.540 174.245 176.600 0.308 0.000 1.025 58 K CA -2.143 54.315 56.287 0.285 0.000 0.896 58 K CB 1.336 33.961 32.500 0.209 0.000 1.124 58 K HN 0.370 nan 8.250 nan 0.000 0.451 59 P HA 0.228 nan 4.420 nan 0.000 0.275 59 P C 0.353 177.685 177.300 0.054 0.000 1.227 59 P CA -0.183 62.998 63.100 0.135 0.000 0.781 59 P CB 1.040 32.835 31.700 0.158 0.000 0.906 60 I N 1.623 122.191 120.570 -0.003 0.000 2.900 60 I HA 0.116 4.286 4.170 0.001 0.000 0.251 60 I C 0.669 176.841 176.117 0.092 0.000 1.102 60 I CA 0.617 61.951 61.300 0.057 0.000 1.457 60 I CB 0.139 38.173 38.000 0.057 0.000 1.285 60 I HN 0.194 nan 8.210 nan 0.000 0.459 61 L N 1.284 122.572 121.223 0.109 0.000 2.436 61 L HA 0.590 4.931 4.340 0.001 0.000 0.268 61 L C -1.435 175.543 176.870 0.180 0.000 0.974 61 L CA -0.324 54.625 54.840 0.181 0.000 0.826 61 L CB 1.757 44.020 42.059 0.341 0.000 1.291 61 L HN -0.067 nan 8.230 nan 0.000 0.406 62 L N 4.201 125.488 121.223 0.107 0.000 2.362 62 L HA 0.958 5.299 4.340 0.001 0.000 0.271 62 L C 0.089 177.147 176.870 0.312 0.000 1.002 62 L CA -0.658 54.301 54.840 0.198 0.000 0.818 62 L CB 2.140 44.268 42.059 0.115 0.000 1.298 62 L HN 0.776 nan 8.230 nan 0.000 0.420 63 G N 1.655 110.695 108.800 0.399 0.000 2.612 63 G HA2 0.820 4.780 3.960 0.001 0.000 0.298 63 G HA3 0.820 4.780 3.960 0.001 0.000 0.298 63 G C -1.647 173.439 174.900 0.310 0.000 1.336 63 G CA -0.607 44.719 45.100 0.376 0.000 0.953 63 G HN 0.699 nan 8.290 nan 0.000 0.482 64 R N -0.749 119.879 120.500 0.213 0.000 2.680 64 R HA 0.642 4.983 4.340 0.001 0.000 0.269 64 R C -0.493 175.869 176.300 0.104 0.000 1.026 64 R CA -0.831 55.319 56.100 0.083 0.000 0.889 64 R CB 0.830 30.998 30.300 -0.221 0.000 1.241 64 R HN 0.660 nan 8.270 nan 0.000 0.463 65 T N -0.206 114.434 114.554 0.142 0.000 2.930 65 T HA 0.151 4.502 4.350 0.001 0.000 0.306 65 T C 0.795 175.511 174.700 0.026 0.000 1.045 65 T CA -0.589 61.604 62.100 0.156 0.000 1.134 65 T CB 1.227 70.234 68.868 0.232 0.000 0.961 65 T HN 0.673 nan 8.240 nan 0.000 0.545 66 K N 1.342 121.744 120.400 0.003 0.000 2.155 66 K HA 0.003 4.324 4.320 0.001 0.000 0.203 66 K C 1.084 177.662 176.600 -0.035 0.000 1.052 66 K CA 1.037 57.288 56.287 -0.059 0.000 0.948 66 K CB 0.078 32.533 32.500 -0.076 0.000 0.728 66 K HN 0.902 nan 8.250 nan 0.000 0.448 67 E N -0.807 119.407 120.200 0.024 0.000 2.437 67 E HA 0.446 4.797 4.350 0.001 0.000 0.280 67 E C -1.639 175.059 176.600 0.164 0.000 1.044 67 E CA -0.980 55.449 56.400 0.049 0.000 0.826 67 E CB 1.076 30.784 29.700 0.014 0.000 1.358 67 E HN -0.071 nan 8.360 nan 0.000 0.459 68 A N 0.950 123.847 122.820 0.128 0.000 2.371 68 A HA 0.671 4.991 4.320 0.001 0.000 0.257 68 A C -0.567 177.170 177.584 0.255 0.000 1.089 68 A CA -0.073 52.048 52.037 0.140 0.000 0.794 68 A CB -0.348 18.672 19.000 0.035 0.000 1.029 68 A HN 0.660 nan 8.150 nan 0.000 0.488 69 F N -1.208 118.729 119.950 -0.022 0.000 2.926 69 F HA 0.794 5.322 4.527 0.001 0.000 0.321 69 F C -0.581 175.225 175.800 0.009 0.000 1.168 69 F CA -0.617 57.375 58.000 -0.014 0.000 0.890 69 F CB 0.744 39.734 39.000 -0.017 0.000 1.357 69 F HN 1.092 nan 8.300 nan 0.000 0.468 70 A N 0.440 123.244 122.820 -0.027 0.000 2.594 70 A HA 0.866 5.186 4.320 0.001 0.000 0.291 70 A C -1.131 176.542 177.584 0.148 0.000 1.105 70 A CA -0.400 51.585 52.037 -0.086 0.000 0.694 70 A CB 1.622 20.670 19.000 0.079 0.000 1.291 70 A HN 1.448 nan 8.150 nan 0.000 0.410 71 T N 1.794 116.406 114.554 0.095 0.000 3.486 71 T HA 0.571 4.921 4.350 0.001 0.000 0.375 71 T C -3.033 171.697 174.700 0.050 0.000 1.459 71 T CA -0.572 61.605 62.100 0.128 0.000 1.151 71 T CB 1.432 70.445 68.868 0.242 0.000 1.336 71 T HN 0.598 nan 8.240 nan 0.000 0.477 79 G N 0.910 109.785 108.800 0.125 0.000 3.088 79 G HA2 0.229 4.190 3.960 0.001 0.000 0.217 79 G HA3 0.229 4.190 3.960 0.001 0.000 0.217 79 G C 0.569 175.612 174.900 0.238 0.000 1.159 79 G CA 0.074 45.334 45.100 0.265 0.000 0.760 79 G HN 0.437 nan 8.290 nan 0.000 0.550 80 I N 2.017 122.703 120.570 0.193 0.000 2.359 80 I HA 0.271 4.441 4.170 0.001 0.000 0.284 80 I C -2.513 173.627 176.117 0.037 0.000 1.018 80 I CA -2.298 59.061 61.300 0.097 0.000 1.173 80 I CB 2.341 40.405 38.000 0.106 0.000 1.326 80 I HN -0.153 nan 8.210 nan 0.000 0.462 81 P HA 0.236 nan 4.420 nan 0.000 0.278 81 P C -1.098 176.165 177.300 -0.061 0.000 1.238 81 P CA -0.061 62.959 63.100 -0.134 0.000 0.794 81 P CB 0.458 32.158 31.700 -0.000 0.000 0.955 82 H N 0.979 119.934 119.070 -0.193 0.000 2.572 82 H HA 0.550 5.106 4.556 0.001 0.000 0.359 82 H C -0.362 174.818 175.328 -0.247 0.000 1.134 82 H CA -0.926 55.035 56.048 -0.146 0.000 1.187 82 H CB 1.526 31.230 29.762 -0.098 0.000 1.597 82 H HN 0.237 nan 8.280 nan 0.000 0.524 83 I N 2.202 122.665 120.570 -0.179 0.000 2.406 83 I HA 0.451 4.622 4.170 0.001 0.000 0.290 83 I C -0.482 175.320 176.117 -0.525 0.000 0.999 83 I CA -0.589 60.461 61.300 -0.415 0.000 1.124 83 I CB 1.654 39.323 38.000 -0.552 0.000 1.289 83 I HN 0.561 nan 8.210 nan 0.000 0.441 84 A N 6.853 129.353 122.820 -0.533 0.000 2.311 84 A HA 0.784 5.104 4.320 0.001 0.000 0.306 84 A C -1.097 176.188 177.584 -0.497 0.000 1.189 84 A CA -0.314 51.468 52.037 -0.425 0.000 0.791 84 A CB 0.358 19.221 19.000 -0.229 0.000 1.172 84 A HN 0.495 nan 8.150 nan 0.000 0.481 85 F N 1.721 121.577 119.950 -0.157 0.000 2.421 85 F HA 0.659 5.187 4.527 0.002 0.000 0.337 85 F C 1.076 176.797 175.800 -0.132 0.000 1.105 85 F CA 0.060 57.960 58.000 -0.166 0.000 1.049 85 F CB 2.320 41.172 39.000 -0.247 0.000 1.139 85 F HN 0.618 nan 8.300 nan 0.000 0.479 86 T N -1.298 113.302 114.554 0.077 0.000 2.883 86 T HA 0.609 4.960 4.350 0.001 0.000 0.296 86 T C -0.980 173.740 174.700 0.034 0.000 1.117 86 T CA -1.046 61.069 62.100 0.025 0.000 1.006 86 T CB 2.122 70.984 68.868 -0.011 0.000 1.191 86 T HN 0.447 nan 8.240 nan 0.000 0.508 87 D N -0.272 120.134 120.400 0.010 0.000 2.529 87 D HA 0.196 4.837 4.640 0.001 0.000 0.273 87 D C 1.241 177.557 176.300 0.026 0.000 1.197 87 D CA -1.008 53.009 54.000 0.028 0.000 1.070 87 D CB -0.013 40.778 40.800 -0.016 0.000 1.134 87 D HN 0.704 nan 8.370 nan 0.000 0.590 88 Y N -1.787 118.534 120.300 0.035 0.000 2.497 88 Y HA 0.142 4.692 4.550 0.000 0.000 0.292 88 Y C 1.214 177.125 175.900 0.019 0.000 1.137 88 Y CA 0.877 58.993 58.100 0.026 0.000 1.285 88 Y CB -0.448 38.031 38.460 0.032 0.000 0.991 88 Y HN 0.352 nan 8.280 nan 0.000 0.556 89 E N 0.161 120.111 120.200 -0.416 0.000 2.479 89 E HA 0.211 4.562 4.350 0.001 0.000 0.193 89 E C 1.544 178.067 176.600 -0.128 0.000 1.049 89 E CA 0.366 56.591 56.400 -0.291 0.000 0.870 89 E CB 0.149 29.600 29.700 -0.415 0.000 0.944 89 E HN 0.706 nan 8.360 nan 0.000 0.492 90 G N 1.285 110.033 108.800 -0.087 0.000 2.176 90 G HA2 -0.321 3.639 3.960 0.001 0.000 0.253 90 G HA3 -0.321 3.639 3.960 0.001 0.000 0.253 90 G C 0.406 175.273 174.900 -0.054 0.000 0.979 90 G CA 0.053 45.123 45.100 -0.051 0.000 0.641 90 G HN 0.456 nan 8.290 nan 0.000 0.530 91 A N 0.217 122.993 122.820 -0.074 0.000 2.371 91 A HA 0.737 5.057 4.320 0.001 0.000 0.257 91 A C 1.003 178.565 177.584 -0.038 0.000 1.089 91 A CA 1.052 53.054 52.037 -0.058 0.000 0.794 91 A CB 0.652 19.609 19.000 -0.073 0.000 1.029 91 A HN 1.708 nan 8.150 nan 0.000 0.488 92 S N 0.628 116.309 115.700 -0.031 0.000 2.552 92 S HA 0.300 4.771 4.470 0.001 0.000 0.289 92 S C -0.188 174.408 174.600 -0.005 0.000 1.304 92 S CA -0.204 57.983 58.200 -0.021 0.000 1.063 92 S CB -0.207 62.974 63.200 -0.032 0.000 0.848 92 S HN 0.742 nan 8.310 nan 0.000 0.499 93 V N 6.320 126.244 119.914 0.017 0.000 2.448 93 V HA 0.454 4.575 4.120 0.001 0.000 0.295 93 V C -0.382 175.714 176.094 0.003 0.000 1.025 93 V CA -0.691 61.617 62.300 0.014 0.000 0.859 93 V CB 1.789 33.609 31.823 -0.005 0.000 0.988 93 V HN 0.758 nan 8.190 nan 0.000 0.431 94 V N 6.065 125.964 119.914 -0.026 0.000 2.398 94 V HA 0.417 4.537 4.120 0.001 0.000 0.286 94 V C 0.063 176.080 176.094 -0.128 0.000 1.026 94 V CA -0.649 61.614 62.300 -0.062 0.000 0.868 94 V CB 1.813 33.595 31.823 -0.069 0.000 0.982 94 V HN 0.630 nan 8.190 nan 0.000 0.443 95 L N 6.431 127.556 121.223 -0.163 0.000 2.361 95 L HA 0.426 4.767 4.340 0.001 0.000 0.278 95 L C 0.374 177.074 176.870 -0.283 0.000 1.113 95 L CA 0.125 54.827 54.840 -0.230 0.000 0.849 95 L CB 0.317 42.234 42.059 -0.236 0.000 1.155 95 L HN 0.645 nan 8.230 nan 0.000 0.452 96 R N 2.883 123.112 120.500 -0.451 0.000 2.740 96 R HA 0.401 4.741 4.340 0.001 0.000 0.282 96 R C -0.792 175.312 176.300 -0.327 0.000 0.969 96 R CA -1.143 54.688 56.100 -0.448 0.000 0.918 96 R CB 1.515 31.429 30.300 -0.643 0.000 1.175 96 R HN 0.490 nan 8.270 nan 0.000 0.464 97 N N 3.192 121.840 118.700 -0.086 0.000 2.520 97 N HA 0.171 4.912 4.740 0.001 0.000 0.273 97 N C -1.905 173.715 175.510 0.184 0.000 1.155 97 N CA -0.952 52.147 53.050 0.081 0.000 0.967 97 N CB 0.640 39.191 38.487 0.108 0.000 1.092 97 N HN 0.386 nan 8.380 nan 0.000 0.457 105 K N -0.473 119.914 120.400 -0.023 0.000 2.354 105 K HA 0.155 4.476 4.320 0.001 0.000 0.194 105 K C 1.035 177.573 176.600 -0.103 0.000 1.038 105 K CA 0.430 56.695 56.287 -0.037 0.000 1.052 105 K CB 1.114 33.611 32.500 -0.006 0.000 0.861 105 K HN 0.709 nan 8.250 nan 0.000 0.535 106 G N 1.812 110.506 108.800 -0.176 0.000 2.273 106 G HA2 -0.262 3.698 3.960 0.001 0.000 0.280 106 G HA3 -0.262 3.698 3.960 0.001 0.000 0.280 106 G C -0.030 174.699 174.900 -0.286 0.000 1.047 106 G CA 0.330 45.110 45.100 -0.533 0.000 0.869 106 G HN 0.400 nan 8.290 nan 0.000 0.502 107 L N -0.378 120.862 121.223 0.029 0.000 2.357 107 L HA 0.767 5.108 4.340 0.001 0.000 0.273 107 L C 0.695 177.753 176.870 0.313 0.000 1.080 107 L CA -0.085 54.847 54.840 0.154 0.000 0.803 107 L CB 1.596 43.720 42.059 0.109 0.000 1.174 107 L HN 0.443 nan 8.230 nan 0.000 0.443 108 A N 2.077 125.069 122.820 0.287 0.000 2.564 108 A HA 0.848 5.168 4.320 0.001 0.000 0.288 108 A C -1.732 175.965 177.584 0.187 0.000 1.164 108 A CA -0.447 51.712 52.037 0.204 0.000 0.712 108 A CB 1.853 20.918 19.000 0.109 0.000 1.303 108 A HN 0.669 nan 8.150 nan 0.000 0.418 109 Y N -1.811 118.508 120.300 0.031 0.000 2.615 109 Y HA 0.839 5.388 4.550 -0.001 0.000 0.341 109 Y C -1.092 174.822 175.900 0.024 0.000 1.089 109 Y CA -1.966 56.101 58.100 -0.055 0.000 1.049 109 Y CB 1.055 39.460 38.460 -0.092 0.000 1.296 109 Y HN 1.052 nan 8.280 nan 0.000 0.470 110 F N -0.379 119.588 119.950 0.027 0.000 2.599 110 F HA 0.892 5.419 4.527 0.001 0.000 0.311 110 F C -1.951 173.913 175.800 0.107 0.000 1.076 110 F CA -1.633 56.330 58.000 -0.060 0.000 0.937 110 F CB 1.563 40.442 39.000 -0.202 0.000 1.282 110 F HN 0.415 nan 8.300 nan 0.000 0.460 111 V N 3.320 123.391 119.914 0.261 0.000 2.604 111 V HA 0.772 4.892 4.120 0.001 0.000 0.305 111 V C -0.840 175.366 176.094 0.186 0.000 1.043 111 V CA -0.618 61.780 62.300 0.164 0.000 0.888 111 V CB 1.574 33.482 31.823 0.142 0.000 0.995 111 V HN 0.795 nan 8.190 nan 0.000 0.429 112 L N 3.300 124.617 121.223 0.155 0.000 2.540 112 L HA 0.812 5.153 4.340 0.001 0.000 0.256 112 L C -2.958 173.990 176.870 0.130 0.000 1.001 112 L CA -2.309 52.622 54.840 0.153 0.000 0.843 112 L CB 1.285 43.475 42.059 0.217 0.000 1.436 112 L HN 0.339 nan 8.230 nan 0.000 0.410 113 P HA 0.400 nan 4.420 nan 0.000 0.275 113 P C -1.107 176.379 177.300 0.310 0.000 1.228 113 P CA -0.285 62.921 63.100 0.177 0.000 0.786 113 P CB 0.967 32.745 31.700 0.131 0.000 0.927 114 M N 1.138 120.872 119.600 0.223 0.000 2.578 114 M HA 0.672 5.153 4.480 0.001 0.000 0.321 114 M C -0.264 176.119 176.300 0.138 0.000 1.182 114 M CA -0.718 54.701 55.300 0.198 0.000 0.965 114 M CB 2.671 35.374 32.600 0.171 0.000 1.694 114 M HN 0.173 nan 8.290 nan 0.000 0.461 115 K N 0.419 120.802 120.400 -0.028 0.000 2.340 115 K HA 0.634 4.955 4.320 0.001 0.000 0.244 115 K C -1.135 175.474 176.600 0.015 0.000 0.973 115 K CA -1.018 55.217 56.287 -0.087 0.000 0.828 115 K CB 1.195 33.421 32.500 -0.456 0.000 1.226 115 K HN 0.810 nan 8.250 nan 0.000 0.437 116 N N 0.205 118.937 118.700 0.053 0.000 2.495 116 N HA 0.171 4.912 4.740 0.001 0.000 0.294 116 N C 0.727 176.248 175.510 0.018 0.000 1.276 116 N CA -0.219 52.883 53.050 0.087 0.000 0.973 116 N CB -0.011 38.547 38.487 0.118 0.000 1.143 116 N HN 0.668 nan 8.380 nan 0.000 0.589 117 A N -1.747 121.089 122.820 0.027 0.000 2.121 117 A HA 0.006 4.326 4.320 0.001 0.000 0.218 117 A C 1.895 179.474 177.584 -0.009 0.000 1.154 117 A CA 1.853 53.888 52.037 -0.003 0.000 0.679 117 A CB -1.544 17.457 19.000 0.003 0.000 0.795 117 A HN 0.869 nan 8.150 nan 0.000 0.458 118 E N -1.519 118.684 120.200 0.004 0.000 2.479 118 E HA 0.359 4.709 4.350 0.001 0.000 0.193 118 E C 1.506 178.106 176.600 0.000 0.000 1.049 118 E CA 0.952 57.355 56.400 0.005 0.000 0.870 118 E CB -1.140 nan 29.700 nan 0.000 0.944 118 E HN 1.831 nan 8.360 nan 0.000 0.492 119 G N -0.126 108.661 108.800 -0.023 0.000 2.176 119 G HA2 -0.237 3.724 3.960 0.001 0.000 0.253 119 G HA3 -0.237 3.724 3.960 0.001 0.000 0.253 119 G C 0.782 175.685 174.900 0.005 0.000 0.979 119 G CA 0.446 45.521 45.100 -0.042 0.000 0.641 119 G HN 0.703 nan 8.290 nan 0.000 0.530 120 T N 1.107 115.680 114.554 0.031 0.000 2.884 120 T HA 0.394 4.745 4.350 0.001 0.000 0.298 120 T C 0.546 175.303 174.700 0.096 0.000 0.998 120 T CA 0.139 62.282 62.100 0.072 0.000 1.124 120 T CB 1.534 70.442 68.868 0.067 0.000 0.931 120 T HN 0.418 nan 8.240 nan 0.000 0.531 121 K N 2.636 123.126 120.400 0.151 0.000 2.412 121 K HA 0.170 4.491 4.320 0.001 0.000 0.284 121 K C 0.876 177.554 176.600 0.130 0.000 1.046 121 K CA -0.236 56.160 56.287 0.182 0.000 0.999 121 K CB 0.190 32.809 32.500 0.199 0.000 0.941 121 K HN 0.519 nan 8.250 nan 0.000 0.474 122 V N 0.782 120.773 119.914 0.128 0.000 3.477 122 V HA 0.480 4.600 4.120 0.001 0.000 0.297 122 V C 0.547 176.688 176.094 0.079 0.000 1.433 122 V CA 0.456 62.844 62.300 0.147 0.000 1.052 122 V CB -0.111 31.866 31.823 0.256 0.000 0.895 122 V HN 0.940 nan 8.190 nan 0.000 0.438 123 G N 0.656 109.460 108.800 0.006 0.000 2.373 123 G HA2 0.422 4.383 3.960 0.001 0.000 0.250 123 G HA3 0.422 4.383 3.960 0.001 0.000 0.250 123 G C -0.745 174.109 174.900 -0.075 0.000 1.304 123 G CA 0.122 45.176 45.100 -0.076 0.000 0.948 123 G HN 1.310 nan 8.290 nan 0.000 0.474 124 S N -1.724 113.894 115.700 -0.137 0.000 2.627 124 S HA 0.835 5.306 4.470 0.001 0.000 0.283 124 S C -1.204 173.302 174.600 -0.156 0.000 1.127 124 S CA -0.617 57.533 58.200 -0.083 0.000 0.863 124 S CB 2.076 65.253 63.200 -0.039 0.000 1.121 124 S HN 1.464 nan 8.310 nan 0.000 0.479 125 V N 1.450 121.320 119.914 -0.075 0.000 2.540 125 V HA 0.582 4.702 4.120 0.001 0.000 0.302 125 V C -0.362 175.679 176.094 -0.088 0.000 1.035 125 V CA -0.702 61.536 62.300 -0.103 0.000 0.873 125 V CB 1.811 33.649 31.823 0.026 0.000 0.992 125 V HN 0.979 nan 8.190 nan 0.000 0.428 126 K N 3.589 123.899 120.400 -0.149 0.000 2.235 126 K HA 0.706 5.026 4.320 0.001 0.000 0.266 126 K C -1.487 174.957 176.600 -0.260 0.000 0.980 126 K CA -0.422 55.760 56.287 -0.175 0.000 0.849 126 K CB 1.752 34.145 32.500 -0.178 0.000 1.098 126 K HN 0.491 nan 8.250 nan 0.000 0.445 127 V N 4.695 124.323 119.914 -0.476 0.000 2.384 127 V HA 0.227 4.348 4.120 0.001 0.000 0.287 127 V C -0.319 175.535 176.094 -0.400 0.000 1.020 127 V CA -1.081 60.886 62.300 -0.556 0.000 0.850 127 V CB 1.431 32.616 31.823 -1.063 0.000 0.987 127 V HN 0.782 nan 8.190 nan 0.000 0.436 128 N N 3.608 122.201 118.700 -0.180 0.000 2.444 128 N HA 0.689 5.429 4.740 0.001 0.000 0.271 128 N C -0.141 175.364 175.510 -0.008 0.000 1.069 128 N CA 0.075 53.093 53.050 -0.053 0.000 0.965 128 N CB 2.133 40.603 38.487 -0.028 0.000 1.092 128 N HN 0.865 nan 8.380 nan 0.000 0.476 129 A N 1.293 124.145 122.820 0.054 0.000 2.524 129 A HA 0.807 5.127 4.320 0.001 0.000 0.286 129 A C -0.727 176.932 177.584 0.124 0.000 1.203 129 A CA -0.552 51.537 52.037 0.086 0.000 0.736 129 A CB 1.294 20.367 19.000 0.121 0.000 1.322 129 A HN 0.453 nan 8.150 nan 0.000 0.424 130 S N -0.511 115.240 115.700 0.086 0.000 2.536 130 S HA 0.743 5.213 4.470 0.001 0.000 0.287 130 S C -1.496 173.124 174.600 0.033 0.000 1.101 130 S CA -0.330 57.926 58.200 0.092 0.000 0.950 130 S CB 1.274 64.575 63.200 0.169 0.000 1.056 130 S HN 1.022 nan 8.310 nan 0.000 0.481 131 Y N -0.475 119.781 120.300 -0.074 0.000 2.553 131 Y HA 0.923 5.474 4.550 0.002 0.000 0.347 131 Y C -0.878 174.951 175.900 -0.118 0.000 1.019 131 Y CA -1.448 56.549 58.100 -0.172 0.000 1.032 131 Y CB 0.952 39.345 38.460 -0.112 0.000 1.284 131 Y HN 0.795 nan 8.280 nan 0.000 0.466 132 A N 1.112 123.825 122.820 -0.178 0.000 2.547 132 A HA 0.829 5.149 4.320 0.001 0.000 0.297 132 A C -0.926 176.594 177.584 -0.107 0.000 1.056 132 A CA -0.341 51.618 52.037 -0.130 0.000 0.688 132 A CB 1.273 20.220 19.000 -0.088 0.000 1.282 132 A HN 1.675 nan 8.150 nan 0.000 0.400 133 G N -0.307 108.545 108.800 0.086 0.000 2.566 133 G HA2 0.691 4.652 3.960 0.001 0.000 0.311 133 G HA3 0.691 4.652 3.960 0.001 0.000 0.311 133 G C -1.485 173.533 174.900 0.198 0.000 1.322 133 G CA -0.506 44.698 45.100 0.174 0.000 0.969 133 G HN 1.689 nan 8.290 nan 0.000 0.490 134 V N 2.877 122.919 119.914 0.214 0.000 2.971 134 V HA 0.841 4.962 4.120 0.001 0.000 0.309 134 V C -1.359 174.858 176.094 0.205 0.000 1.130 134 V CA -0.746 61.660 62.300 0.178 0.000 0.964 134 V CB 2.108 33.998 31.823 0.111 0.000 1.029 134 V HN 1.145 nan 8.190 nan 0.000 0.427 135 L N 3.963 125.276 121.223 0.150 0.000 2.376 135 L HA 1.124 5.464 4.340 0.001 0.000 0.258 135 L C -0.180 176.721 176.870 0.051 0.000 1.013 135 L CA -0.260 54.643 54.840 0.106 0.000 0.822 135 L CB 1.722 43.834 42.059 0.088 0.000 1.388 135 L HN 0.758 nan 8.230 nan 0.000 0.413 136 G N 0.717 109.528 108.800 0.018 0.000 2.448 136 G HA2 0.805 4.766 3.960 0.001 0.000 0.324 136 G HA3 0.805 4.766 3.960 0.001 0.000 0.324 136 G C -1.291 173.570 174.900 -0.064 0.000 1.203 136 G CA -0.969 44.121 45.100 -0.018 0.000 0.954 136 G HN 0.996 nan 8.290 nan 0.000 0.480 137 R N 0.120 120.560 120.500 -0.101 0.000 2.725 137 R HA 0.827 5.168 4.340 0.001 0.000 0.277 137 R C -0.648 175.551 176.300 -0.168 0.000 0.987 137 R CA -1.099 54.891 56.100 -0.184 0.000 0.901 137 R CB 2.255 32.392 30.300 -0.271 0.000 1.207 137 R HN 0.861 nan 8.270 nan 0.000 0.463 138 G N 0.472 109.155 108.800 -0.194 0.000 2.753 138 G HA2 0.541 4.502 3.960 0.001 0.000 0.295 138 G HA3 0.541 4.502 3.960 0.001 0.000 0.295 138 G C -0.787 174.018 174.900 -0.158 0.000 1.437 138 G CA -0.550 44.463 45.100 -0.145 0.000 1.094 138 G HN 0.745 nan 8.290 nan 0.000 0.540 139 G N -0.845 107.878 108.800 -0.129 0.000 2.509 139 G HA2 0.532 4.493 3.960 0.001 0.000 0.269 139 G HA3 0.532 4.493 3.960 0.001 0.000 0.269 139 G C 1.077 175.937 174.900 -0.066 0.000 1.416 139 G CA 0.416 45.454 45.100 -0.103 0.000 1.052 139 G HN 1.491 nan 8.290 nan 0.000 0.542 140 V N -3.619 116.268 119.914 -0.046 0.000 3.578 140 V HA 0.256 4.377 4.120 0.001 0.000 0.290 140 V C 1.586 177.665 176.094 -0.025 0.000 1.376 140 V CA 1.280 63.561 62.300 -0.032 0.000 1.083 140 V CB 0.033 31.842 31.823 -0.023 0.000 0.911 140 V HN 0.503 nan 8.190 nan 0.000 0.433 141 T N -0.340 114.199 114.554 -0.025 0.000 3.053 141 T HA 0.161 4.512 4.350 0.001 0.000 0.236 141 T C 1.053 175.742 174.700 -0.020 0.000 0.996 141 T CA 1.109 63.198 62.100 -0.019 0.000 1.185 141 T CB 0.104 68.963 68.868 -0.015 0.000 0.892 141 T HN 0.462 nan 8.240 nan 0.000 0.432 142 S N 0.684 116.370 115.700 -0.023 0.000 2.585 142 S HA 0.461 4.932 4.470 0.001 0.000 0.273 142 S C 1.367 175.953 174.600 -0.024 0.000 1.339 142 S CA -0.067 58.120 58.200 -0.022 0.000 1.028 142 S CB 0.848 64.033 63.200 -0.025 0.000 0.906 142 S HN 0.414 nan 8.310 nan 0.000 0.528 143 A N 2.931 125.740 122.820 -0.019 0.000 2.167 143 A HA 0.146 4.466 4.320 0.001 0.000 0.214 143 A C 0.182 177.753 177.584 -0.022 0.000 1.151 143 A CA 0.521 52.547 52.037 -0.019 0.000 0.735 143 A CB -0.209 18.783 19.000 -0.014 0.000 0.802 143 A HN 0.796 nan 8.150 nan 0.000 0.467 144 D N -0.531 119.855 120.400 -0.024 0.000 2.192 144 D HA 0.505 5.145 4.640 0.001 0.000 0.246 144 D C 0.436 176.713 176.300 -0.038 0.000 1.042 144 D CA 0.147 54.131 54.000 -0.027 0.000 0.847 144 D CB 1.666 42.453 40.800 -0.022 0.000 1.186 144 D HN 0.155 nan 8.370 nan 0.000 0.461 145 G N 0.681 109.456 108.800 -0.041 0.000 2.702 145 G HA2 0.565 4.526 3.960 0.001 0.000 0.254 145 G HA3 0.565 4.526 3.960 0.001 0.000 0.254 145 G C -0.525 174.344 174.900 -0.051 0.000 1.380 145 G CA -0.482 44.584 45.100 -0.057 0.000 1.042 145 G HN 0.379 nan 8.290 nan 0.000 0.557 146 E N -1.433 118.731 120.200 -0.060 0.000 2.340 146 E HA 0.460 4.811 4.350 0.001 0.000 0.273 146 E C -1.773 174.806 176.600 -0.036 0.000 0.891 146 E CA -0.722 55.647 56.400 -0.052 0.000 0.757 146 E CB 2.902 32.554 29.700 -0.079 0.000 1.231 146 E HN 0.204 nan 8.360 nan 0.000 0.439 147 L N 3.339 124.555 121.223 -0.012 0.000 2.343 147 L HA 0.469 4.809 4.340 0.001 0.000 0.278 147 L C -1.788 175.107 176.870 0.043 0.000 0.996 147 L CA -0.285 54.565 54.840 0.015 0.000 0.831 147 L CB 0.827 42.900 42.059 0.023 0.000 1.232 147 L HN 0.430 nan 8.230 nan 0.000 0.413 148 L N 3.383 124.646 121.223 0.068 0.000 2.365 148 L HA 0.552 4.893 4.340 0.001 0.000 0.273 148 L C 0.104 177.086 176.870 0.186 0.000 1.000 148 L CA -0.706 54.220 54.840 0.144 0.000 0.819 148 L CB 1.960 44.090 42.059 0.119 0.000 1.284 148 L HN 0.568 nan 8.230 nan 0.000 0.418 149 S N 2.835 118.669 115.700 0.223 0.000 2.545 149 S HA 0.644 5.114 4.470 0.001 0.000 0.275 149 S C -0.449 174.292 174.600 0.236 0.000 1.299 149 S CA -0.456 57.861 58.200 0.194 0.000 1.048 149 S CB 0.338 63.624 63.200 0.144 0.000 0.938 149 S HN 0.417 nan 8.310 nan 0.000 0.496 150 L N 5.033 126.393 121.223 0.227 0.000 2.334 150 L HA 0.679 5.020 4.340 0.001 0.000 0.273 150 L C -0.328 176.722 176.870 0.300 0.000 1.013 150 L CA -1.028 53.938 54.840 0.210 0.000 0.816 150 L CB 1.373 43.582 42.059 0.251 0.000 1.278 150 L HN 0.738 nan 8.230 nan 0.000 0.431 151 F N 0.506 120.583 119.950 0.212 0.000 2.594 151 F HA 0.948 5.476 4.527 0.002 0.000 0.335 151 F C -0.480 175.454 175.800 0.223 0.000 1.058 151 F CA -1.172 56.964 58.000 0.226 0.000 0.981 151 F CB 1.647 40.737 39.000 0.150 0.000 1.289 151 F HN 0.385 nan 8.300 nan 0.000 0.490 152 A N 1.389 124.458 122.820 0.415 0.000 2.385 152 A HA 0.514 4.835 4.320 0.001 0.000 0.290 152 A C -1.053 176.803 177.584 0.454 0.000 1.094 152 A CA -0.341 51.871 52.037 0.292 0.000 0.729 152 A CB 0.574 19.778 19.000 0.340 0.000 1.194 152 A HN 0.856 nan 8.150 nan 0.000 0.442 153 D N 1.545 122.111 120.400 0.276 0.000 2.469 153 D HA 0.406 5.047 4.640 0.001 0.000 0.215 153 D C 0.492 176.567 176.300 -0.375 0.000 1.154 153 D CA 0.655 54.759 54.000 0.173 0.000 0.832 153 D CB 0.571 41.524 40.800 0.254 0.000 1.008 153 D HN 0.845 nan 8.370 nan 0.000 0.506 154 G N -0.450 107.805 108.800 -0.908 0.000 2.606 154 G HA2 0.341 4.302 3.960 0.001 0.000 0.300 154 G HA3 0.341 4.302 3.960 0.001 0.000 0.300 154 G C 0.076 174.246 174.900 -1.217 0.000 1.360 154 G CA -0.803 43.546 45.100 -1.253 0.000 0.783 154 G HN 0.044 nan 8.290 nan 0.000 0.484 155 L N 0.525 121.237 121.223 -0.852 0.000 2.275 155 L HA 0.031 4.372 4.340 0.001 0.000 0.215 155 L C 2.449 178.983 176.870 -0.560 0.000 1.119 155 L CA 1.652 56.051 54.840 -0.734 0.000 0.790 155 L CB -0.056 41.467 42.059 -0.894 0.000 0.919 155 L HN 0.524 nan 8.230 nan 0.000 0.443 156 S N -2.605 112.865 115.700 -0.383 0.000 2.622 156 S HA 0.197 4.667 4.470 0.001 0.000 0.236 156 S C 0.461 174.999 174.600 -0.104 0.000 0.956 156 S CA -0.642 57.481 58.200 -0.128 0.000 0.971 156 S CB 0.051 63.236 63.200 -0.026 0.000 0.782 156 S HN 0.124 nan 8.310 nan 0.000 0.468 157 S N 2.915 118.532 115.700 -0.138 0.000 2.498 157 S HA 0.520 4.991 4.470 0.001 0.000 0.317 157 S C 0.286 174.858 174.600 -0.047 0.000 1.090 157 S CA -1.003 57.130 58.200 -0.111 0.000 1.089 157 S CB 0.908 64.028 63.200 -0.134 0.000 0.997 157 S HN 0.628 nan 8.310 nan 0.000 0.470 158 I N 0.385 120.868 120.570 -0.145 0.000 2.775 158 I HA 0.183 4.354 4.170 0.001 0.000 0.290 158 I C -0.397 175.551 176.117 -0.282 0.000 1.203 158 I CA -0.037 61.050 61.300 -0.354 0.000 1.433 158 I CB -0.531 37.075 38.000 -0.658 0.000 1.354 158 I HN 0.749 nan 8.210 nan 0.000 0.579 159 F N 3.253 123.263 119.950 0.099 0.000 2.884 159 F HA -0.253 4.275 4.527 0.001 0.000 0.294 159 F C 0.375 176.202 175.800 0.044 0.000 0.723 159 F CA 0.310 58.309 58.000 -0.002 0.000 1.294 159 F CB -3.097 35.919 39.000 0.026 0.000 1.551 159 F HN 0.688 nan 8.300 nan 0.000 0.363 160 Y N 1.825 122.176 120.300 0.085 0.000 2.805 160 Y HA 0.347 4.896 4.550 -0.000 0.000 0.331 160 Y C 1.304 177.161 175.900 -0.072 0.000 1.241 160 Y CA 1.306 59.399 58.100 -0.012 0.000 1.546 160 Y CB 0.474 38.848 38.460 -0.145 0.000 1.248 160 Y HN 0.528 nan 8.280 nan 0.000 0.559 161 G N 3.259 111.780 108.800 -0.465 0.000 2.307 161 G HA2 -0.225 3.736 3.960 0.001 0.000 0.210 161 G HA3 -0.225 3.736 3.960 0.001 0.000 0.210 161 G C 0.927 175.763 174.900 -0.108 0.000 1.005 161 G CA 0.068 44.917 45.100 -0.418 0.000 0.634 161 G HN 1.393 nan 8.290 nan 0.000 0.496 162 G N -0.196 108.591 108.800 -0.021 0.000 3.228 162 G HA2 0.520 4.480 3.960 0.001 0.000 0.245 162 G HA3 0.520 4.480 3.960 0.001 0.000 0.245 162 G C 0.431 175.473 174.900 0.236 0.000 1.051 162 G CA 0.221 45.415 45.100 0.157 0.000 0.809 162 G HN 0.621 nan 8.290 nan 0.000 0.531 163 L N 2.548 123.871 121.223 0.166 0.000 2.529 163 L HA 0.314 4.655 4.340 0.001 0.000 0.246 163 L C -2.490 174.462 176.870 0.136 0.000 1.394 163 L CA -1.728 53.230 54.840 0.196 0.000 0.906 163 L CB 1.833 44.170 42.059 0.464 0.000 1.170 163 L HN -0.105 nan 8.230 nan 0.000 0.501 164 P HA 0.026 nan 4.420 nan 0.000 0.267 164 P C -0.458 176.922 177.300 0.133 0.000 1.205 164 P CA -0.066 63.028 63.100 -0.011 0.000 0.765 164 P CB 0.919 32.533 31.700 -0.143 0.000 0.828 165 R N 1.960 122.535 120.500 0.124 0.000 2.441 165 R HA 0.455 4.795 4.340 0.001 0.000 0.284 165 R C 1.041 177.336 176.300 -0.009 0.000 1.070 165 R CA 0.738 56.856 56.100 0.030 0.000 1.047 165 R CB 0.211 30.396 30.300 -0.191 0.000 1.016 165 R HN 0.772 nan 8.270 nan 0.000 0.477 166 G N 0.692 109.476 108.800 -0.026 0.000 4.083 166 G HA2 -0.181 3.779 3.960 0.001 0.000 0.179 166 G HA3 -0.181 3.779 3.960 0.001 0.000 0.179 166 G C -0.027 174.883 174.900 0.016 0.000 2.061 166 G CA -0.060 45.030 45.100 -0.016 0.000 1.122 166 G HN 0.508 nan 8.290 nan 0.000 0.350 167 S N 2.382 118.129 115.700 0.079 0.000 2.754 167 S HA 0.305 4.776 4.470 0.001 0.000 0.247 167 S C 0.355 174.996 174.600 0.067 0.000 1.031 167 S CA 0.065 58.307 58.200 0.069 0.000 1.014 167 S CB 0.487 63.737 63.200 0.083 0.000 0.918 167 S HN 0.741 nan 8.310 nan 0.000 0.519 168 E N 1.469 121.731 120.200 0.102 0.000 2.422 168 E HA 0.097 4.448 4.350 0.001 0.000 0.260 168 E C -0.213 176.365 176.600 -0.038 0.000 1.108 168 E CA -0.268 56.142 56.400 0.016 0.000 0.943 168 E CB 0.557 30.375 29.700 0.196 0.000 0.961 168 E HN 0.252 nan 8.360 nan 0.000 0.443 169 L N 1.356 122.515 121.223 -0.106 0.000 2.529 169 L HA -0.065 4.276 4.340 0.001 0.000 0.287 169 L C 1.203 178.080 176.870 0.013 0.000 1.241 169 L CA 0.355 55.166 54.840 -0.048 0.000 0.857 169 L CB 0.189 42.213 42.059 -0.059 0.000 1.113 169 L HN 0.585 nan 8.230 nan 0.000 0.504 170 S N 1.288 117.000 115.700 0.020 0.000 2.711 170 S HA 0.592 5.063 4.470 0.001 0.000 0.247 170 S C -0.357 174.279 174.600 0.060 0.000 1.079 170 S CA -0.103 58.120 58.200 0.037 0.000 1.050 170 S CB 0.117 63.327 63.200 0.018 0.000 0.885 170 S HN 0.691 nan 8.310 nan 0.000 0.498 171 A N -0.775 122.085 122.820 0.067 0.000 2.488 171 A HA 0.665 4.986 4.320 0.001 0.000 0.295 171 A C 0.980 178.612 177.584 0.080 0.000 1.045 171 A CA -0.238 51.844 52.037 0.076 0.000 0.703 171 A CB 0.473 19.503 19.000 0.050 0.000 1.271 171 A HN 0.303 nan 8.150 nan 0.000 0.400 172 G N 1.209 110.066 108.800 0.096 0.000 2.476 172 G HA2 -0.202 3.758 3.960 0.001 0.000 0.218 172 G HA3 -0.202 3.758 3.960 0.001 0.000 0.218 172 G C 1.830 176.765 174.900 0.058 0.000 1.164 172 G CA 2.063 47.214 45.100 0.085 0.000 0.768 172 G HN 1.581 nan 8.290 nan 0.000 0.560 173 S N 1.476 117.204 115.700 0.045 0.000 2.359 173 S HA -0.003 4.467 4.470 0.001 0.000 0.224 173 S C 2.622 177.239 174.600 0.027 0.000 1.035 173 S CA 1.823 60.042 58.200 0.032 0.000 1.018 173 S CB -0.692 62.524 63.200 0.025 0.000 0.876 173 S HN 0.693 nan 8.310 nan 0.000 0.448 174 A N 2.252 125.088 122.820 0.026 0.000 1.898 174 A HA 0.326 4.646 4.320 0.001 0.000 0.216 174 A C 2.568 180.161 177.584 0.015 0.000 1.181 174 A CA 1.788 53.835 52.037 0.016 0.000 0.620 174 A CB -1.503 17.503 19.000 0.010 0.000 0.819 174 A HN 0.890 nan 8.150 nan 0.000 0.442 175 A N -0.132 122.703 122.820 0.025 0.000 1.902 175 A HA 0.145 4.466 4.320 0.001 0.000 0.217 175 A C 2.451 180.055 177.584 0.034 0.000 1.181 175 A CA 2.095 54.148 52.037 0.026 0.000 0.623 175 A CB -0.917 18.116 19.000 0.054 0.000 0.818 175 A HN 1.070 nan 8.150 nan 0.000 0.443 176 A N -0.905 121.940 122.820 0.040 0.000 2.014 176 A HA -0.033 4.287 4.320 0.001 0.000 0.218 176 A C 1.888 179.491 177.584 0.032 0.000 1.163 176 A CA 1.408 53.469 52.037 0.040 0.000 0.652 176 A CB -0.286 18.737 19.000 0.038 0.000 0.808 176 A HN 0.416 nan 8.150 nan 0.000 0.449 177 E N -0.081 120.133 120.200 0.023 0.000 2.106 177 E HA -0.167 4.183 4.350 0.001 0.000 0.192 177 E C 2.115 178.722 176.600 0.012 0.000 0.984 177 E CA 1.106 57.513 56.400 0.010 0.000 0.806 177 E CB -0.290 29.411 29.700 0.001 0.000 0.750 177 E HN 0.707 nan 8.360 nan 0.000 0.458 178 R N 0.625 121.145 120.500 0.033 0.000 2.073 178 R HA -0.099 4.241 4.340 0.001 0.000 0.229 178 R C 2.433 178.825 176.300 0.153 0.000 1.120 178 R CA 1.940 58.091 56.100 0.085 0.000 0.967 178 R CB -0.293 30.064 30.300 0.095 0.000 0.862 178 R HN 0.253 nan 8.270 nan 0.000 0.436 179 T N -0.790 113.822 114.554 0.097 0.000 2.746 179 T HA -0.189 4.162 4.350 0.001 0.000 0.267 179 T C 1.871 176.646 174.700 0.126 0.000 1.039 179 T CA 1.506 63.671 62.100 0.107 0.000 1.142 179 T CB -0.300 68.603 68.868 0.059 0.000 0.866 179 T HN 0.292 nan 8.240 nan 0.000 0.444 180 K N 0.495 120.941 120.400 0.077 0.000 2.032 180 K HA -0.088 4.233 4.320 0.001 0.000 0.209 180 K C 2.360 178.979 176.600 0.032 0.000 1.048 180 K CA 1.481 57.802 56.287 0.057 0.000 0.927 180 K CB -0.417 32.099 32.500 0.028 0.000 0.712 180 K HN 0.331 nan 8.250 nan 0.000 0.441 181 L N 0.454 121.659 121.223 -0.029 0.000 2.046 181 L HA -0.108 4.233 4.340 0.001 0.000 0.208 181 L C 1.813 178.547 176.870 -0.227 0.000 1.077 181 L CA 1.706 56.441 54.840 -0.175 0.000 0.747 181 L CB -0.382 41.483 42.059 -0.322 0.000 0.896 181 L HN 0.147 nan 8.230 nan 0.000 0.432 182 F N -0.111 119.855 119.950 0.027 0.000 2.661 182 F HA 0.279 4.805 4.527 -0.002 0.000 0.298 182 F C 1.911 177.746 175.800 0.059 0.000 1.137 182 F CA 0.765 58.785 58.000 0.034 0.000 1.454 182 F CB -0.110 38.900 39.000 0.018 0.000 1.103 182 F HN 0.246 nan 8.300 nan 0.000 0.577 183 G N -0.928 108.004 108.800 0.220 0.000 2.183 183 G HA2 -0.197 3.763 3.960 0.001 0.000 0.168 183 G HA3 -0.197 3.763 3.960 0.001 0.000 0.168 183 G C 0.510 175.614 174.900 0.341 0.000 1.008 183 G CA 0.169 45.404 45.100 0.224 0.000 0.677 183 G HN 0.345 nan 8.290 nan 0.000 0.498 184 S N -0.895 114.991 115.700 0.310 0.000 2.495 184 S HA 0.789 5.259 4.470 0.001 0.000 0.273 184 S C 0.934 175.615 174.600 0.135 0.000 1.156 184 S CA -0.597 57.786 58.200 0.305 0.000 1.032 184 S CB 0.237 63.604 63.200 0.278 0.000 1.160 184 S HN 0.502 nan 8.310 nan 0.000 0.489 185 L N 2.394 123.653 121.223 0.060 0.000 2.456 185 L HA 0.216 4.557 4.340 0.001 0.000 0.272 185 L C 0.812 177.707 176.870 0.041 0.000 1.189 185 L CA -0.422 54.431 54.840 0.022 0.000 0.846 185 L CB 0.658 42.719 42.059 0.003 0.000 1.111 185 L HN 0.714 nan 8.230 nan 0.000 0.475 186 S N 2.788 118.505 115.700 0.028 0.000 2.681 186 S HA 0.265 4.735 4.470 0.001 0.000 0.270 186 S C 0.990 175.603 174.600 0.021 0.000 1.209 186 S CA -0.687 57.529 58.200 0.026 0.000 0.988 186 S CB 1.494 64.706 63.200 0.020 0.000 1.006 186 S HN 0.702 nan 8.310 nan 0.000 0.558 187 R N 0.709 121.221 120.500 0.020 0.000 2.091 187 R HA -0.151 4.189 4.340 0.001 0.000 0.238 187 R C 1.580 177.885 176.300 0.009 0.000 1.136 187 R CA 1.980 58.090 56.100 0.017 0.000 0.959 187 R CB -0.618 29.691 30.300 0.015 0.000 0.856 187 R HN 0.725 nan 8.270 nan 0.000 0.437 188 N N 0.912 119.616 118.700 0.007 0.000 2.120 188 N HA -0.152 4.588 4.740 0.001 0.000 0.188 188 N C 1.201 176.710 175.510 -0.001 0.000 1.024 188 N CA 1.505 54.556 53.050 0.002 0.000 0.852 188 N CB -0.482 38.007 38.487 0.003 0.000 1.003 188 N HN 0.277 nan 8.380 nan 0.000 0.424 189 D N 0.859 121.259 120.400 -0.000 0.000 2.104 189 D HA -0.094 4.547 4.640 0.001 0.000 0.194 189 D C 2.133 178.429 176.300 -0.007 0.000 0.994 189 D CA 0.628 54.623 54.000 -0.008 0.000 0.830 189 D CB -0.328 40.464 40.800 -0.013 0.000 0.959 189 D HN 0.282 nan 8.370 nan 0.000 0.452 190 I N 0.427 120.998 120.570 0.001 0.000 2.127 190 I HA -0.262 3.908 4.170 0.001 0.000 0.241 190 I C 2.426 178.540 176.117 -0.004 0.000 1.075 190 I CA 0.556 61.858 61.300 0.005 0.000 1.334 190 I CB -0.226 37.785 38.000 0.017 0.000 1.040 190 I HN 0.015 nan 8.210 nan 0.000 0.405 191 L N 1.333 122.553 121.223 -0.006 0.000 2.013 191 L HA -0.165 4.175 4.340 0.001 0.000 0.212 191 L C 2.329 179.191 176.870 -0.012 0.000 1.073 191 L CA 2.427 57.260 54.840 -0.011 0.000 0.753 191 L CB -1.384 40.670 42.059 -0.009 0.000 0.890 191 L HN 0.232 nan 8.230 nan 0.000 0.432 192 G N -1.563 107.231 108.800 -0.010 0.000 2.446 192 G HA2 -0.284 3.677 3.960 0.001 0.000 0.217 192 G HA3 -0.284 3.677 3.960 0.001 0.000 0.217 192 G C 1.443 176.336 174.900 -0.011 0.000 1.168 192 G CA 0.806 45.899 45.100 -0.011 0.000 0.771 192 G HN 0.580 nan 8.290 nan 0.000 0.551 193 Q N -0.214 119.579 119.800 -0.010 0.000 2.050 193 Q HA -0.046 4.295 4.340 0.001 0.000 0.202 193 Q C 2.684 178.680 176.000 -0.006 0.000 0.980 193 Q CA 1.137 56.937 55.803 -0.005 0.000 0.840 193 Q CB -0.217 28.522 28.738 0.003 0.000 0.898 193 Q HN 0.543 nan 8.270 nan 0.000 0.424 194 I N 1.318 121.879 120.570 -0.014 0.000 2.179 194 I HA -0.331 3.839 4.170 0.001 0.000 0.242 194 I C 2.730 178.832 176.117 -0.025 0.000 1.088 194 I CA 1.582 62.865 61.300 -0.027 0.000 1.357 194 I CB -0.424 37.550 38.000 -0.043 0.000 1.051 194 I HN 0.308 nan 8.210 nan 0.000 0.409 195 Q N 0.526 120.314 119.800 -0.021 0.000 2.297 195 Q HA -0.114 4.226 4.340 0.001 0.000 0.204 195 Q C 2.181 178.172 176.000 -0.014 0.000 0.962 195 Q CA 0.757 56.549 55.803 -0.019 0.000 0.879 195 Q CB -0.315 28.413 28.738 -0.017 0.000 0.947 195 Q HN 0.245 nan 8.270 nan 0.000 0.462 196 R N 0.142 120.636 120.500 -0.011 0.000 2.193 196 R HA -0.006 4.335 4.340 0.001 0.000 0.229 196 R C 2.146 178.442 176.300 -0.007 0.000 1.110 196 R CA 1.171 57.266 56.100 -0.008 0.000 0.988 196 R CB -0.940 29.355 30.300 -0.007 0.000 0.871 196 R HN 0.366 nan 8.270 nan 0.000 0.458 197 V N 0.352 120.261 119.914 -0.007 0.000 2.391 197 V HA 0.139 4.260 4.120 0.001 0.000 0.237 197 V C 0.354 176.440 176.094 -0.013 0.000 1.046 197 V CA 0.660 62.956 62.300 -0.006 0.000 1.053 197 V CB -0.221 31.602 31.823 -0.001 0.000 0.704 197 V HN 0.357 nan 8.190 nan 0.000 0.475 198 N N 0.862 119.549 118.700 -0.022 0.000 2.699 198 N HA 0.455 5.196 4.740 0.001 0.000 0.232 198 N C 0.636 176.132 175.510 -0.023 0.000 1.027 198 N CA 0.441 53.475 53.050 -0.026 0.000 0.920 198 N CB 1.402 39.865 38.487 -0.040 0.000 1.148 198 N HN 0.345 nan 8.380 nan 0.000 0.509 199 A N 2.174 124.983 122.820 -0.018 0.000 2.121 199 A HA -0.163 4.157 4.320 0.001 0.000 0.218 199 A C 1.840 179.415 177.584 -0.016 0.000 1.154 199 A CA 0.690 52.718 52.037 -0.015 0.000 0.679 199 A CB -0.298 18.695 19.000 -0.012 0.000 0.795 199 A HN 0.676 nan 8.150 nan 0.000 0.458 200 N N 0.403 119.092 118.700 -0.018 0.000 2.272 200 N HA -0.117 4.623 4.740 0.001 0.000 0.185 200 N C 0.387 175.884 175.510 -0.021 0.000 1.014 200 N CA 0.752 53.791 53.050 -0.018 0.000 0.870 200 N CB -0.386 38.089 38.487 -0.020 0.000 0.975 200 N HN 0.330 nan 8.380 nan 0.000 0.433 201 I N 2.630 123.185 120.570 -0.025 0.000 2.379 201 I HA 0.015 4.185 4.170 0.001 0.000 0.290 201 I C 1.251 177.355 176.117 -0.021 0.000 1.063 201 I CA 0.315 61.598 61.300 -0.028 0.000 1.351 201 I CB 0.770 38.748 38.000 -0.037 0.000 1.410 201 I HN 0.202 nan 8.210 nan 0.000 0.505 202 T N 0.702 115.245 114.554 -0.018 0.000 3.003 202 T HA 0.222 4.572 4.350 0.001 0.000 0.261 202 T C 0.494 175.186 174.700 -0.012 0.000 1.003 202 T CA 0.035 62.126 62.100 -0.014 0.000 0.917 202 T CB 0.260 69.121 68.868 -0.011 0.000 1.084 202 T HN 0.603 nan 8.240 nan 0.000 0.522 203 S N 0.434 116.125 115.700 -0.015 0.000 2.611 203 S HA 0.701 5.172 4.470 0.001 0.000 0.268 203 S C -1.866 172.725 174.600 -0.016 0.000 1.156 203 S CA -1.187 57.006 58.200 -0.012 0.000 0.817 203 S CB 1.075 64.270 63.200 -0.008 0.000 1.122 203 S HN 0.270 nan 8.310 nan 0.000 0.466 204 L N 1.612 122.828 121.223 -0.012 0.000 2.362 204 L HA 0.618 4.958 4.340 0.001 0.000 0.275 204 L C -0.660 176.204 176.870 -0.009 0.000 0.998 204 L CA -1.255 53.576 54.840 -0.015 0.000 0.820 204 L CB 1.956 44.007 42.059 -0.012 0.000 1.270 204 L HN 0.583 nan 8.230 nan 0.000 0.415 205 V N 1.324 121.231 119.914 -0.012 0.000 2.521 205 V HA 0.001 4.122 4.120 0.001 0.000 0.286 205 V C 0.107 176.202 176.094 0.002 0.000 1.034 205 V CA -0.073 62.224 62.300 -0.006 0.000 1.045 205 V CB 1.143 32.960 31.823 -0.011 0.000 0.974 205 V HN 0.657 nan 8.190 nan 0.000 0.480 206 D N 4.592 125.000 120.400 0.013 0.000 2.339 206 D HA 0.243 4.884 4.640 0.001 0.000 0.256 206 D C -0.405 175.918 176.300 0.038 0.000 1.214 206 D CA 0.121 54.138 54.000 0.027 0.000 0.877 206 D CB 1.169 41.985 40.800 0.028 0.000 1.111 206 D HN 0.252 nan 8.370 nan 0.000 0.478 207 V N 3.319 123.266 119.914 0.055 0.000 2.427 207 V HA 0.631 4.752 4.120 0.001 0.000 0.286 207 V C 0.684 176.870 176.094 0.153 0.000 1.034 207 V CA -1.010 61.340 62.300 0.083 0.000 0.893 207 V CB 1.206 33.053 31.823 0.039 0.000 0.982 207 V HN 0.748 nan 8.190 nan 0.000 0.452 208 A N 3.573 126.485 122.820 0.153 0.000 2.322 208 A HA 0.874 5.195 4.320 0.001 0.000 0.269 208 A C 0.777 178.494 177.584 0.222 0.000 1.094 208 A CA 0.546 52.673 52.037 0.150 0.000 0.807 208 A CB 0.348 19.406 19.000 0.097 0.000 1.047 208 A HN 2.106 nan 8.150 nan 0.000 0.487 209 G N -0.237 108.635 108.800 0.121 0.000 2.500 209 G HA2 0.407 4.368 3.960 0.001 0.000 0.209 209 G HA3 0.407 4.368 3.960 0.001 0.000 0.209 209 G C -0.165 174.672 174.900 -0.106 0.000 1.283 209 G CA 0.229 45.318 45.100 -0.018 0.000 0.960 209 G HN 2.562 nan 8.290 nan 0.000 0.528 210 S N -1.326 114.097 115.700 -0.461 0.000 2.556 210 S HA 0.854 5.325 4.470 0.001 0.000 0.271 210 S C -1.306 172.970 174.600 -0.539 0.000 1.135 210 S CA -0.740 57.306 58.200 -0.256 0.000 0.858 210 S CB 2.333 65.612 63.200 0.130 0.000 1.114 210 S HN 1.508 nan 8.310 nan 0.000 0.468 211 Y N 0.174 120.589 120.300 0.191 0.000 2.571 211 Y HA 0.626 5.178 4.550 0.003 0.000 0.341 211 Y C 0.160 175.701 175.900 -0.599 0.000 1.076 211 Y CA -1.143 56.917 58.100 -0.067 0.000 1.029 211 Y CB 1.824 40.284 38.460 0.000 0.000 1.308 211 Y HN 0.944 nan 8.280 nan 0.000 0.461 212 R N 0.739 120.882 120.500 -0.595 0.000 2.573 212 R HA 0.760 5.100 4.340 0.001 0.000 0.272 212 R C -1.207 174.988 176.300 -0.175 0.000 1.009 212 R CA -0.788 54.990 56.100 -0.536 0.000 1.059 212 R CB 1.936 31.894 30.300 -0.570 0.000 1.112 212 R HN 0.636 nan 8.270 nan 0.000 0.517 213 E N 0.978 121.094 120.200 -0.140 0.000 2.275 213 E HA 0.151 4.502 4.350 0.001 0.000 0.270 213 E C -0.908 175.626 176.600 -0.110 0.000 0.882 213 E CA -0.787 55.562 56.400 -0.086 0.000 0.758 213 E CB 1.439 31.113 29.700 -0.044 0.000 1.195 213 E HN 0.773 nan 8.360 nan 0.000 0.419 214 N N 4.906 123.536 118.700 -0.117 0.000 2.236 214 N HA 0.049 4.790 4.740 0.001 0.000 0.196 214 N C 0.265 175.714 175.510 -0.102 0.000 1.114 214 N CA 0.221 53.212 53.050 -0.099 0.000 0.859 214 N CB 0.176 38.612 38.487 -0.085 0.000 0.982 214 N HN 0.485 nan 8.380 nan 0.000 0.493 215 M N -2.843 116.682 119.600 -0.124 0.000 2.961 215 M HA -0.174 4.306 4.480 0.001 0.000 0.198 215 M C 0.039 176.281 176.300 -0.097 0.000 0.610 215 M CA 1.154 56.388 55.300 -0.111 0.000 0.755 215 M CB -2.610 29.880 32.600 -0.183 0.000 2.707 215 M HN 0.541 nan 8.290 nan 0.000 0.299 216 E N 0.746 120.797 120.200 -0.247 0.000 2.152 216 E HA 0.583 4.933 4.350 0.001 0.000 0.285 216 E C -1.020 175.248 176.600 -0.554 0.000 1.043 216 E CA -0.003 56.246 56.400 -0.252 0.000 0.839 216 E CB 0.307 29.897 29.700 -0.184 0.000 1.069 216 E HN 0.418 nan 8.360 nan 0.000 0.399 217 Y N 0.319 120.588 120.300 -0.053 0.000 2.479 217 Y HA 0.409 4.960 4.550 0.000 0.000 0.338 217 Y C 1.182 177.064 175.900 -0.030 0.000 1.055 217 Y CA -0.362 57.710 58.100 -0.046 0.000 1.023 217 Y CB 3.223 41.647 38.460 -0.060 0.000 1.287 217 Y HN 0.529 nan 8.280 nan 0.000 0.447 218 T N -4.281 110.341 114.554 0.113 0.000 3.040 218 T HA 0.017 4.367 4.350 0.001 0.000 0.266 218 T C 0.451 175.188 174.700 0.063 0.000 1.005 218 T CA 0.248 62.387 62.100 0.066 0.000 0.906 218 T CB 0.027 68.912 68.868 0.028 0.000 1.082 218 T HN 0.610 nan 8.240 nan 0.000 0.531 219 D N 1.231 121.683 120.400 0.087 0.000 2.325 219 D HA 0.282 4.922 4.640 0.001 0.000 0.225 219 D C 1.619 177.934 176.300 0.025 0.000 1.096 219 D CA 0.311 54.342 54.000 0.051 0.000 0.844 219 D CB -0.509 40.324 40.800 0.055 0.000 0.925 219 D HN 0.521 nan 8.370 nan 0.000 0.513 220 G N -0.222 108.594 108.800 0.027 0.000 2.175 220 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 220 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 220 G C 0.460 175.329 174.900 -0.052 0.000 0.982 220 G CA 0.228 45.325 45.100 -0.004 0.000 0.641 220 G HN 0.445 nan 8.290 nan 0.000 0.527 221 T N 1.360 115.854 114.554 -0.101 0.000 2.928 221 T HA 0.452 4.803 4.350 0.001 0.000 0.305 221 T C 0.757 175.279 174.700 -0.296 0.000 1.035 221 T CA 0.639 62.566 62.100 -0.289 0.000 1.145 221 T CB 1.708 70.200 68.868 -0.627 0.000 0.963 221 T HN 1.465 nan 8.240 nan 0.000 0.545 222 V N 1.117 120.870 119.914 -0.269 0.000 3.046 222 V HA 0.905 5.025 4.120 0.001 0.000 0.316 222 V C -0.499 175.434 176.094 -0.269 0.000 1.104 222 V CA -0.952 61.217 62.300 -0.219 0.000 1.006 222 V CB 2.033 33.804 31.823 -0.087 0.000 1.058 222 V HN 0.569 nan 8.190 nan 0.000 0.440 223 V N 1.817 121.583 119.914 -0.247 0.000 2.604 223 V HA 0.732 4.852 4.120 0.001 0.000 0.305 223 V C -0.054 175.967 176.094 -0.121 0.000 1.043 223 V CA -0.083 62.093 62.300 -0.207 0.000 0.888 223 V CB 1.808 33.494 31.823 -0.227 0.000 0.995 223 V HN 1.175 nan 8.190 nan 0.000 0.429 224 S N 3.030 118.701 115.700 -0.047 0.000 2.502 224 S HA 0.912 5.383 4.470 0.001 0.000 0.304 224 S C -0.552 174.084 174.600 0.060 0.000 1.097 224 S CA 0.149 58.362 58.200 0.021 0.000 1.045 224 S CB 1.433 64.642 63.200 0.016 0.000 1.019 224 S HN 1.344 nan 8.310 nan 0.000 0.481 225 A N 2.797 125.693 122.820 0.128 0.000 2.556 225 A HA 0.991 5.311 4.320 0.001 0.000 0.294 225 A C -0.834 176.931 177.584 0.303 0.000 1.091 225 A CA -0.416 51.760 52.037 0.231 0.000 0.704 225 A CB 1.460 20.626 19.000 0.277 0.000 1.300 225 A HN 1.626 nan 8.150 nan 0.000 0.406 226 A N -0.006 123.003 122.820 0.315 0.000 2.549 226 A HA 0.759 5.080 4.320 0.001 0.000 0.297 226 A C -1.668 175.908 177.584 -0.013 0.000 1.061 226 A CA -0.371 51.775 52.037 0.182 0.000 0.690 226 A CB 1.127 20.188 19.000 0.103 0.000 1.287 226 A HN 1.843 nan 8.150 nan 0.000 0.402 227 Y N 0.851 120.959 120.300 -0.321 0.000 2.477 227 Y HA 0.701 5.252 4.550 0.002 0.000 0.347 227 Y C -0.352 175.454 175.900 -0.157 0.000 0.981 227 Y CA -0.203 57.578 58.100 -0.532 0.000 1.033 227 Y CB 2.014 39.797 38.460 -1.128 0.000 1.245 227 Y HN 1.250 nan 8.280 nan 0.000 0.455 228 A N 5.655 127.938 122.820 -0.895 0.000 2.459 228 A HA 0.666 4.986 4.320 0.001 0.000 0.296 228 A C -2.624 174.483 177.584 -0.796 0.000 1.039 228 A CA -0.564 51.142 52.037 -0.551 0.000 0.698 228 A CB 1.444 20.361 19.000 -0.138 0.000 1.261 228 A HN 0.767 nan 8.150 nan 0.000 0.405 229 L N 2.106 123.040 121.223 -0.482 0.000 2.381 229 L HA 0.944 5.284 4.340 0.001 0.000 0.274 229 L C 0.112 176.698 176.870 -0.473 0.000 0.988 229 L CA 0.554 55.197 54.840 -0.328 0.000 0.824 229 L CB 1.837 43.917 42.059 0.036 0.000 1.263 229 L HN 1.258 nan 8.230 nan 0.000 0.410 230 G N 4.261 112.606 108.800 -0.757 0.000 2.606 230 G HA2 0.487 4.448 3.960 0.001 0.000 0.300 230 G HA3 0.487 4.448 3.960 0.001 0.000 0.300 230 G C -1.654 173.062 174.900 -0.307 0.000 1.360 230 G CA -0.764 43.914 45.100 -0.703 0.000 0.783 230 G HN 0.555 nan 8.290 nan 0.000 0.484 231 I N 1.655 122.257 120.570 0.053 0.000 2.312 231 I HA 0.500 4.671 4.170 0.001 0.000 0.290 231 I C 0.889 177.230 176.117 0.373 0.000 1.008 231 I CA -0.588 60.824 61.300 0.186 0.000 1.226 231 I CB 1.468 39.564 38.000 0.160 0.000 1.371 231 I HN 0.594 nan 8.210 nan 0.000 0.468 232 A N 5.127 128.168 122.820 0.369 0.000 2.386 232 A HA 0.176 4.497 4.320 0.001 0.000 0.248 232 A C 0.278 177.955 177.584 0.155 0.000 1.082 232 A CA -0.356 51.866 52.037 0.309 0.000 0.789 232 A CB 0.143 19.288 19.000 0.241 0.000 1.025 232 A HN 0.791 nan 8.150 nan 0.000 0.490 233 N N 0.408 119.159 118.700 0.086 0.000 2.294 233 N HA 0.269 5.010 4.740 0.001 0.000 0.263 233 N C 1.224 176.766 175.510 0.053 0.000 1.281 233 N CA 2.107 55.194 53.050 0.060 0.000 0.846 233 N CB 0.155 38.655 38.487 0.023 0.000 1.061 233 N HN 1.473 nan 8.380 nan 0.000 0.478 234 G N 1.611 110.443 108.800 0.052 0.000 2.195 234 G HA2 -0.271 3.690 3.960 0.001 0.000 0.246 234 G HA3 -0.271 3.690 3.960 0.001 0.000 0.246 234 G C 0.040 174.958 174.900 0.029 0.000 0.984 234 G CA 0.189 45.309 45.100 0.034 0.000 0.633 234 G HN 0.666 nan 8.290 nan 0.000 0.525 235 Q N 0.915 120.743 119.800 0.046 0.000 2.368 235 Q HA 0.533 4.874 4.340 0.001 0.000 0.237 235 Q C 0.677 176.681 176.000 0.007 0.000 0.987 235 Q CA 0.607 56.430 55.803 0.032 0.000 0.896 235 Q CB 0.932 29.706 28.738 0.058 0.000 1.241 235 Q HN 0.536 nan 8.270 nan 0.000 0.485 236 T N -1.933 112.607 114.554 -0.025 0.000 2.940 236 T HA 0.711 5.062 4.350 0.001 0.000 0.288 236 T C -0.204 174.443 174.700 -0.089 0.000 1.033 236 T CA -0.785 61.278 62.100 -0.062 0.000 1.033 236 T CB 0.770 69.593 68.868 -0.076 0.000 1.079 236 T HN 0.397 nan 8.240 nan 0.000 0.496 237 I N 1.528 122.026 120.570 -0.119 0.000 2.378 237 I HA 0.368 4.538 4.170 0.001 0.000 0.291 237 I C -0.157 175.857 176.117 -0.171 0.000 0.992 237 I CA -0.711 60.511 61.300 -0.130 0.000 1.154 237 I CB 1.729 39.683 38.000 -0.077 0.000 1.315 237 I HN 0.707 nan 8.210 nan 0.000 0.448 238 E N 5.824 125.911 120.200 -0.189 0.000 2.145 238 E HA 0.575 4.925 4.350 0.001 0.000 0.262 238 E C -0.813 175.614 176.600 -0.289 0.000 0.883 238 E CA -0.707 55.563 56.400 -0.218 0.000 0.748 238 E CB 1.993 31.586 29.700 -0.178 0.000 1.140 238 E HN 0.651 nan 8.360 nan 0.000 0.417 239 A N 3.017 125.585 122.820 -0.420 0.000 2.260 239 A HA 0.419 4.739 4.320 0.001 0.000 0.308 239 A C -0.129 177.165 177.584 -0.483 0.000 1.254 239 A CA -0.438 51.225 52.037 -0.623 0.000 0.874 239 A CB 0.616 18.919 19.000 -1.161 0.000 1.153 239 A HN 0.460 nan 8.150 nan 0.000 0.527 240 T N 3.647 117.941 114.554 -0.434 0.000 2.770 240 T HA 0.489 4.840 4.350 0.001 0.000 0.297 240 T C -0.622 173.889 174.700 -0.315 0.000 0.997 240 T CA 0.138 62.086 62.100 -0.255 0.000 0.949 240 T CB -0.238 68.542 68.868 -0.147 0.000 0.941 240 T HN 0.359 nan 8.240 nan 0.000 0.457 241 F N 2.527 122.414 119.950 -0.105 0.000 2.384 241 F HA 0.332 4.859 4.527 0.001 0.000 0.338 241 F C 1.783 177.560 175.800 -0.038 0.000 1.103 241 F CA -0.954 57.007 58.000 -0.064 0.000 1.157 241 F CB 0.676 39.636 39.000 -0.068 0.000 1.167 241 F HN 0.402 nan 8.300 nan 0.000 0.529 242 N N 1.101 119.887 118.700 0.143 0.000 2.166 242 N HA -0.132 4.608 4.740 0.001 0.000 0.186 242 N C -0.067 175.492 175.510 0.082 0.000 1.019 242 N CA 1.129 54.230 53.050 0.084 0.000 0.856 242 N CB -0.057 38.471 38.487 0.069 0.000 0.993 242 N HN 0.678 nan 8.380 nan 0.000 0.426 243 Q N -0.844 119.018 119.800 0.104 0.000 2.433 243 Q HA 0.671 5.012 4.340 0.001 0.000 0.279 243 Q C -0.879 175.144 176.000 0.039 0.000 1.105 243 Q CA -0.913 54.924 55.803 0.058 0.000 0.815 243 Q CB 2.134 30.896 28.738 0.041 0.000 1.403 243 Q HN 0.123 nan 8.270 nan 0.000 0.435 244 A N 0.968 123.788 122.820 0.000 0.000 2.587 244 A HA 0.153 4.474 4.320 0.001 0.000 0.235 244 A C -0.120 177.404 177.584 -0.101 0.000 1.044 244 A CA -0.051 51.959 52.037 -0.045 0.000 0.754 244 A CB -0.001 18.978 19.000 -0.035 0.000 0.968 244 A HN 0.434 nan 8.150 nan 0.000 0.509 245 V N 3.691 123.487 119.914 -0.197 0.000 2.368 245 V HA 0.305 4.425 4.120 0.001 0.000 0.266 245 V C 1.266 177.264 176.094 -0.159 0.000 1.045 245 V CA 0.658 62.797 62.300 -0.269 0.000 0.899 245 V CB 0.586 32.081 31.823 -0.546 0.000 1.006 245 V HN 1.132 nan 8.190 nan 0.000 0.470 246 T N -0.387 114.104 114.554 -0.104 0.000 3.040 246 T HA 0.208 4.559 4.350 0.001 0.000 0.266 246 T C 0.556 175.228 174.700 -0.046 0.000 1.005 246 T CA 0.228 62.290 62.100 -0.063 0.000 0.906 246 T CB 0.640 69.483 68.868 -0.042 0.000 1.082 246 T HN 0.580 nan 8.240 nan 0.000 0.531 247 T N 0.518 115.041 114.554 -0.052 0.000 2.841 247 T HA 0.538 4.889 4.350 0.001 0.000 0.296 247 T C -0.900 173.782 174.700 -0.029 0.000 1.166 247 T CA -0.404 61.679 62.100 -0.029 0.000 1.007 247 T CB 1.872 70.731 68.868 -0.016 0.000 1.253 247 T HN 0.092 nan 8.240 nan 0.000 0.511 248 S N 1.742 117.439 115.700 -0.005 0.000 2.552 248 S HA 0.467 4.937 4.470 0.001 0.000 0.289 248 S C -0.049 174.564 174.600 0.021 0.000 1.304 248 S CA 0.194 58.402 58.200 0.013 0.000 1.063 248 S CB 0.347 63.561 63.200 0.024 0.000 0.848 248 S HN 0.773 nan 8.310 nan 0.000 0.499 249 T N 2.764 117.347 114.554 0.049 0.000 2.840 249 T HA 0.344 4.695 4.350 0.001 0.000 0.317 249 T C -1.996 172.801 174.700 0.161 0.000 1.401 249 T CA -0.782 61.369 62.100 0.086 0.000 1.028 249 T CB 1.184 70.092 68.868 0.067 0.000 1.317 249 T HN 0.461 nan 8.240 nan 0.000 0.495 250 Q N 2.269 122.167 119.800 0.163 0.000 2.309 250 Q HA 0.476 4.817 4.340 0.001 0.000 0.264 250 Q C -0.933 175.232 176.000 0.275 0.000 1.008 250 Q CA -0.659 55.236 55.803 0.152 0.000 0.853 250 Q CB 1.899 30.662 28.738 0.041 0.000 1.314 250 Q HN 0.739 nan 8.270 nan 0.000 0.448 251 W N 0.332 121.715 121.300 0.139 0.000 2.915 251 W HA 0.714 5.375 4.660 0.001 0.000 0.337 251 W C -1.193 175.368 176.519 0.070 0.000 1.102 251 W CA -1.123 56.303 57.345 0.134 0.000 1.224 251 W CB 1.275 30.871 29.460 0.227 0.000 1.416 251 W HN 0.526 nan 8.180 nan 0.000 0.503 252 S N 1.752 117.502 115.700 0.084 0.000 2.619 252 S HA 0.710 5.181 4.470 0.001 0.000 0.280 252 S C -1.263 173.371 174.600 0.056 0.000 1.150 252 S CA -0.230 57.926 58.200 -0.073 0.000 0.978 252 S CB 0.981 64.103 63.200 -0.130 0.000 1.041 252 S HN 1.019 nan 8.310 nan 0.000 0.485 253 A N 5.993 128.882 122.820 0.115 0.000 3.030 253 A HA 0.644 4.965 4.320 0.001 0.000 0.335 253 A C -3.038 174.660 177.584 0.190 0.000 1.089 253 A CA -1.444 50.722 52.037 0.215 0.000 0.807 253 A CB 0.281 19.460 19.000 0.299 0.000 1.099 253 A HN 0.560 nan 8.150 nan 0.000 0.474 254 P HA 0.231 nan 4.420 nan 0.000 0.268 254 P C -0.511 176.880 177.300 0.151 0.000 1.204 254 P CA -0.005 63.173 63.100 0.131 0.000 0.768 254 P CB 0.749 32.520 31.700 0.118 0.000 0.842 255 L N 4.675 125.969 121.223 0.118 0.000 2.287 255 L HA 0.407 4.747 4.340 0.001 0.000 0.287 255 L C -0.443 176.474 176.870 0.077 0.000 1.022 255 L CA -0.152 54.736 54.840 0.080 0.000 0.814 255 L CB 0.407 42.472 42.059 0.011 0.000 1.217 255 L HN 0.236 nan 8.230 nan 0.000 0.420 256 N N 4.184 122.928 118.700 0.074 0.000 2.430 256 N HA 0.529 5.269 4.740 0.001 0.000 0.292 256 N C -1.239 174.301 175.510 0.050 0.000 1.051 256 N CA -0.395 52.680 53.050 0.041 0.000 0.917 256 N CB 2.503 40.995 38.487 0.010 0.000 1.164 256 N HN 0.315 nan 8.380 nan 0.000 0.484 257 V N 0.697 120.607 119.914 -0.007 0.000 2.540 257 V HA 0.748 4.869 4.120 0.001 0.000 0.302 257 V C -0.372 175.635 176.094 -0.145 0.000 1.035 257 V CA -0.860 61.394 62.300 -0.077 0.000 0.873 257 V CB 1.507 33.366 31.823 0.059 0.000 0.992 257 V HN 0.808 nan 8.190 nan 0.000 0.428 258 A N 5.882 128.587 122.820 -0.191 0.000 2.353 258 A HA 0.854 5.175 4.320 0.001 0.000 0.299 258 A C -1.036 176.458 177.584 -0.150 0.000 1.089 258 A CA -0.470 51.476 52.037 -0.152 0.000 0.736 258 A CB 0.937 19.857 19.000 -0.133 0.000 1.195 258 A HN 0.583 nan 8.150 nan 0.000 0.447 259 I N 3.010 123.534 120.570 -0.076 0.000 2.359 259 I HA 0.543 4.714 4.170 0.001 0.000 0.294 259 I C 0.705 176.679 176.117 -0.238 0.000 0.987 259 I CA 0.100 61.308 61.300 -0.154 0.000 1.225 259 I CB 1.087 39.054 38.000 -0.055 0.000 1.366 259 I HN 0.829 nan 8.210 nan 0.000 0.466 260 T N 2.922 117.258 114.554 -0.362 0.000 2.831 260 T HA 0.747 5.098 4.350 0.001 0.000 0.287 260 T C -0.986 173.291 174.700 -0.704 0.000 1.070 260 T CA -0.731 61.160 62.100 -0.347 0.000 1.010 260 T CB 1.927 70.749 68.868 -0.075 0.000 1.264 260 T HN 0.276 nan 8.240 nan 0.000 0.532 261 Y N -1.229 119.022 120.300 -0.082 0.000 2.576 261 Y HA 0.732 5.283 4.550 0.001 0.000 0.346 261 Y C -0.674 175.133 175.900 -0.155 0.000 1.018 261 Y CA -1.147 56.858 58.100 -0.159 0.000 1.050 261 Y CB 1.898 40.319 38.460 -0.064 0.000 1.280 261 Y HN 0.906 nan 8.280 nan 0.000 0.474 262 Y N 0.000 120.170 120.300 -0.217 0.000 2.660 262 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 262 Y CA 0.000 58.014 58.100 -0.143 0.000 1.940 262 Y CB 0.000 38.321 38.460 -0.231 0.000 1.050 262 Y HN 0.000 nan 8.280 nan 0.000 0.758