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 2be4_1_A DATA FIRST_RESID 3 DATA SEQUENCE SAFANLDAAG FLQIWQHFDA DDNGYIEGKE LDDFFRHXLK KLQPKDKITD DATA SEQUENCE ERVQQIKKSF XSAYDATFDG RLQIEELANX ILPQEENFLL IFRREAPLDN DATA SEQUENCE SVEFXKIWRK YDADSSGYIS AAELKNFLKD LFLQHKKKIP PNKLDEYTDA DATA SEQUENCE XXKIFDKNKD GRLDLNDLAR ILALQENFLL QFKXDASSQV ERKRDFEKIF DATA SEQUENCE AHYDVSRTGA LEGPEVDGFV KDXXELVRPS ISGGDLDKFR ECLLTHCDXN DATA SEQUENCE KDGKIQKSEL ALCLGLKHKP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.639 174.600 0.066 0.000 1.055 3 S CA 0.000 58.226 58.200 0.044 0.000 1.107 3 S CB 0.000 63.221 63.200 0.036 0.000 0.593 4 A N 2.305 125.163 122.820 0.062 0.000 2.466 4 A HA 0.517 4.839 4.320 0.003 0.000 0.238 4 A C -0.155 177.502 177.584 0.121 0.000 1.074 4 A CA 0.016 52.110 52.037 0.095 0.000 0.774 4 A CB -0.480 18.565 19.000 0.076 0.000 1.015 4 A HN 0.763 nan 8.150 nan 0.000 0.498 5 F N 1.654 121.633 119.950 0.048 0.000 2.572 5 F HA 0.389 4.918 4.527 0.003 0.000 0.370 5 F C 0.476 176.321 175.800 0.075 0.000 1.103 5 F CA 0.481 58.520 58.000 0.065 0.000 1.286 5 F CB 0.273 39.308 39.000 0.057 0.000 1.105 5 F HN 0.718 nan 8.300 nan 0.000 0.583 6 A N 5.545 127.812 122.820 -0.921 0.000 2.374 6 A HA 0.466 4.788 4.320 0.003 0.000 0.305 6 A C -1.095 175.960 177.584 -0.883 0.000 1.053 6 A CA -0.904 50.735 52.037 -0.663 0.000 0.726 6 A CB 0.910 19.753 19.000 -0.261 0.000 1.229 6 A HN 0.849 nan 8.150 nan 0.000 0.431 7 N N 0.616 119.043 118.700 -0.455 0.000 2.509 7 N HA 0.471 5.213 4.740 0.003 0.000 0.287 7 N C -0.249 175.264 175.510 0.006 0.000 1.121 7 N CA -0.561 52.447 53.050 -0.070 0.000 0.977 7 N CB 0.639 39.247 38.487 0.202 0.000 1.167 7 N HN 0.604 nan 8.380 nan 0.000 0.476 8 L N 2.696 123.964 121.223 0.075 0.000 2.559 8 L HA -0.027 4.315 4.340 0.003 0.000 0.282 8 L C -0.013 176.928 176.870 0.118 0.000 1.232 8 L CA 0.504 55.400 54.840 0.093 0.000 0.885 8 L CB -0.225 41.921 42.059 0.146 0.000 1.131 8 L HN 0.675 nan 8.230 nan 0.000 0.498 9 D N 2.822 123.278 120.400 0.094 0.000 2.432 9 D HA 0.375 5.017 4.640 0.003 0.000 0.258 9 D C 0.793 177.165 176.300 0.120 0.000 1.146 9 D CA 0.009 54.064 54.000 0.091 0.000 1.015 9 D CB 0.591 41.427 40.800 0.059 0.000 1.107 9 D HN 0.508 nan 8.370 nan 0.000 0.529 10 A N 0.353 123.222 122.820 0.081 0.000 1.908 10 A HA 0.012 4.334 4.320 0.003 0.000 0.218 10 A C 2.169 179.826 177.584 0.123 0.000 1.181 10 A CA 2.617 54.691 52.037 0.060 0.000 0.627 10 A CB -1.360 17.643 19.000 0.007 0.000 0.818 10 A HN 0.720 nan 8.150 nan 0.000 0.445 11 A N -0.462 122.412 122.820 0.091 0.000 1.865 11 A HA 0.057 4.379 4.320 0.003 0.000 0.217 11 A C 2.462 180.110 177.584 0.106 0.000 1.191 11 A CA 2.153 54.240 52.037 0.083 0.000 0.623 11 A CB -1.497 17.528 19.000 0.042 0.000 0.826 11 A HN 0.780 nan 8.150 nan 0.000 0.444 12 G N -1.531 107.327 108.800 0.097 0.000 2.418 12 G HA2 -0.199 3.763 3.960 0.003 0.000 0.217 12 G HA3 -0.199 3.763 3.960 0.003 0.000 0.217 12 G C 1.455 176.430 174.900 0.126 0.000 1.158 12 G CA 1.117 46.262 45.100 0.076 0.000 0.771 12 G HN 0.474 nan 8.290 nan 0.000 0.545 13 F N 1.058 121.042 119.950 0.057 0.000 2.091 13 F HA -0.087 4.441 4.527 0.003 0.000 0.299 13 F C 2.284 178.212 175.800 0.213 0.000 1.103 13 F CA 1.526 59.616 58.000 0.151 0.000 1.228 13 F CB -0.416 38.669 39.000 0.142 0.000 0.984 13 F HN 0.117 nan 8.300 nan 0.000 0.477 14 L N 0.701 122.221 121.223 0.494 0.000 2.083 14 L HA -0.212 4.130 4.340 0.003 0.000 0.209 14 L C 2.362 179.386 176.870 0.258 0.000 1.083 14 L CA 1.793 56.864 54.840 0.385 0.000 0.752 14 L CB -1.002 41.202 42.059 0.240 0.000 0.899 14 L HN 0.290 nan 8.230 nan 0.000 0.433 15 Q N -0.569 119.321 119.800 0.150 0.000 2.077 15 Q HA -0.243 4.099 4.340 0.003 0.000 0.206 15 Q C 2.242 178.271 176.000 0.048 0.000 0.989 15 Q CA 2.327 58.175 55.803 0.076 0.000 0.853 15 Q CB -0.322 28.431 28.738 0.025 0.000 0.907 15 Q HN 0.579 nan 8.270 nan 0.000 0.418 16 I N -0.327 120.238 120.570 -0.008 0.000 2.202 16 I HA -0.252 3.920 4.170 0.003 0.000 0.242 16 I C 2.259 178.432 176.117 0.092 0.000 1.091 16 I CA 0.830 62.061 61.300 -0.116 0.000 1.368 16 I CB -0.492 37.186 38.000 -0.537 0.000 1.058 16 I HN 0.463 nan 8.210 nan 0.000 0.410 17 W N 2.277 123.605 121.300 0.047 0.000 2.321 17 W HA -0.283 4.378 4.660 0.003 0.000 0.306 17 W C 2.268 178.876 176.519 0.150 0.000 1.217 17 W CA 1.812 59.277 57.345 0.199 0.000 1.257 17 W CB -0.294 29.262 29.460 0.160 0.000 1.145 17 W HN 0.289 nan 8.180 nan 0.000 0.509 18 Q N -1.364 118.579 119.800 0.238 0.000 2.226 18 Q HA -0.270 4.072 4.340 0.003 0.000 0.204 18 Q C 2.008 177.969 176.000 -0.065 0.000 0.975 18 Q CA 1.822 57.684 55.803 0.097 0.000 0.866 18 Q CB -0.435 28.376 28.738 0.121 0.000 0.915 18 Q HN 0.415 nan 8.270 nan 0.000 0.440 19 H N -0.569 118.365 119.070 -0.228 0.000 2.395 19 H HA -0.093 4.465 4.556 0.004 0.000 0.299 19 H C 1.132 176.104 175.328 -0.593 0.000 1.070 19 H CA 1.545 57.330 56.048 -0.438 0.000 1.356 19 H CB 0.006 29.401 29.762 -0.613 0.000 1.401 19 H HN 0.144 nan 8.280 nan 0.000 0.524 20 F N -0.567 119.142 119.950 -0.402 0.000 2.416 20 F HA 0.104 4.633 4.527 0.003 0.000 0.296 20 F C 0.781 176.276 175.800 -0.508 0.000 1.099 20 F CA 0.819 58.525 58.000 -0.490 0.000 1.427 20 F CB 0.284 39.011 39.000 -0.455 0.000 1.079 20 F HN 0.212 nan 8.300 nan 0.000 0.536 21 D N -0.217 119.940 120.400 -0.406 0.000 2.749 21 D HA 0.378 5.020 4.640 0.003 0.000 0.338 21 D C 1.156 177.342 176.300 -0.190 0.000 1.236 21 D CA 0.024 53.799 54.000 -0.375 0.000 0.845 21 D CB 0.378 40.823 40.800 -0.591 0.000 1.080 21 D HN 0.064 nan 8.370 nan 0.000 0.497 22 A N 1.055 123.766 122.820 -0.181 0.000 1.978 22 A HA -0.144 4.178 4.320 0.003 0.000 0.220 22 A C 1.579 179.122 177.584 -0.069 0.000 1.170 22 A CA 1.161 53.129 52.037 -0.115 0.000 0.636 22 A CB -0.046 18.875 19.000 -0.132 0.000 0.810 22 A HN 0.351 nan 8.150 nan 0.000 0.448 23 D N -0.650 119.700 120.400 -0.084 0.000 2.340 23 D HA 0.083 4.725 4.640 0.003 0.000 0.220 23 D C -0.093 176.183 176.300 -0.040 0.000 1.039 23 D CA 0.588 54.553 54.000 -0.059 0.000 0.866 23 D CB -0.159 40.599 40.800 -0.070 0.000 0.913 23 D HN 0.388 nan 8.370 nan 0.000 0.523 24 D N 0.697 121.086 120.400 -0.017 0.000 2.686 24 D HA -0.182 4.460 4.640 0.003 0.000 0.235 24 D C 0.734 177.033 176.300 -0.002 0.000 1.160 24 D CA 0.198 54.226 54.000 0.047 0.000 0.645 24 D CB -0.942 39.896 40.800 0.064 0.000 1.039 24 D HN 0.072 nan 8.370 nan 0.000 0.423 25 N N 0.180 118.801 118.700 -0.132 0.000 2.453 25 N HA 0.017 4.759 4.740 0.003 0.000 0.183 25 N C 1.849 177.279 175.510 -0.133 0.000 1.041 25 N CA 1.398 54.289 53.050 -0.265 0.000 0.900 25 N CB -0.112 37.895 38.487 -0.799 0.000 0.961 25 N HN 0.629 nan 8.380 nan 0.000 0.443 26 G N -0.059 108.784 108.800 0.072 0.000 2.159 26 G HA2 -0.268 3.694 3.960 0.003 0.000 0.256 26 G HA3 -0.268 3.694 3.960 0.003 0.000 0.256 26 G C -0.254 174.949 174.900 0.504 0.000 0.977 26 G CA 0.826 46.094 45.100 0.279 0.000 0.652 26 G HN 0.544 nan 8.290 nan 0.000 0.531 27 Y N -1.189 119.408 120.300 0.494 0.000 2.615 27 Y HA 0.805 5.357 4.550 0.003 0.000 0.341 27 Y C -0.182 175.777 175.900 0.099 0.000 1.089 27 Y CA -1.884 56.469 58.100 0.421 0.000 1.049 27 Y CB 0.931 39.520 38.460 0.215 0.000 1.296 27 Y HN 0.595 nan 8.280 nan 0.000 0.470 28 I N -1.277 119.406 120.570 0.188 0.000 3.002 28 I HA 0.679 4.851 4.170 0.003 0.000 0.310 28 I C -0.785 175.390 176.117 0.096 0.000 1.087 28 I CA -1.355 59.903 61.300 -0.071 0.000 1.017 28 I CB 2.409 40.122 38.000 -0.478 0.000 1.226 28 I HN 0.522 nan 8.210 nan 0.000 0.443 29 E N 2.130 122.345 120.200 0.024 0.000 2.319 29 E HA 0.213 4.565 4.350 0.003 0.000 0.268 29 E C 0.856 177.435 176.600 -0.036 0.000 1.050 29 E CA -0.131 56.274 56.400 0.009 0.000 0.878 29 E CB 1.701 31.398 29.700 -0.006 0.000 1.066 29 E HN 0.930 nan 8.360 nan 0.000 0.406 30 G N 2.442 111.212 108.800 -0.050 0.000 2.448 30 G HA2 -0.325 3.637 3.960 0.003 0.000 0.219 30 G HA3 -0.325 3.637 3.960 0.003 0.000 0.219 30 G C 1.338 176.205 174.900 -0.055 0.000 1.127 30 G CA 1.122 46.196 45.100 -0.044 0.000 0.766 30 G HN 0.560 nan 8.290 nan 0.000 0.552 31 K N 0.693 121.052 120.400 -0.068 0.000 2.211 31 K HA -0.087 4.235 4.320 0.003 0.000 0.204 31 K C 1.648 178.220 176.600 -0.046 0.000 1.047 31 K CA 1.566 57.824 56.287 -0.049 0.000 0.935 31 K CB -0.245 32.230 32.500 -0.041 0.000 0.728 31 K HN 0.351 nan 8.250 nan 0.000 0.452 32 E N 0.506 120.649 120.200 -0.095 0.000 2.502 32 E HA -0.030 4.322 4.350 0.003 0.000 0.194 32 E C 1.484 177.916 176.600 -0.279 0.000 1.062 32 E CA -0.162 56.118 56.400 -0.200 0.000 0.867 32 E CB 0.094 29.605 29.700 -0.315 0.000 0.888 32 E HN 0.148 nan 8.360 nan 0.000 0.510 33 L N 1.332 122.489 121.223 -0.109 0.000 2.109 33 L HA -0.134 4.208 4.340 0.003 0.000 0.207 33 L C 1.435 178.419 176.870 0.190 0.000 1.086 33 L CA 1.712 56.558 54.840 0.010 0.000 0.760 33 L CB -0.168 41.940 42.059 0.081 0.000 0.910 33 L HN -0.014 nan 8.230 nan 0.000 0.437 34 D N -0.365 120.111 120.400 0.127 0.000 2.092 34 D HA -0.229 4.413 4.640 0.003 0.000 0.193 34 D C 1.806 178.227 176.300 0.201 0.000 0.994 34 D CA 1.559 55.660 54.000 0.168 0.000 0.828 34 D CB -0.191 40.667 40.800 0.096 0.000 0.963 34 D HN 0.322 nan 8.370 nan 0.000 0.450 35 D N -0.810 119.665 120.400 0.125 0.000 2.178 35 D HA -0.134 4.508 4.640 0.003 0.000 0.201 35 D C 1.804 178.213 176.300 0.181 0.000 0.980 35 D CA 0.246 54.374 54.000 0.214 0.000 0.842 35 D CB -0.269 40.701 40.800 0.284 0.000 0.948 35 D HN 0.112 nan 8.370 nan 0.000 0.472 36 F N -0.183 119.568 119.950 -0.331 0.000 2.134 36 F HA -0.151 4.378 4.527 0.003 0.000 0.299 36 F C 1.881 177.554 175.800 -0.212 0.000 1.097 36 F CA 1.247 58.981 58.000 -0.442 0.000 1.264 36 F CB -0.428 38.161 39.000 -0.685 0.000 1.001 36 F HN -0.108 nan 8.300 nan 0.000 0.479 37 F N 0.355 120.421 119.950 0.193 0.000 2.234 37 F HA -0.086 4.443 4.527 0.003 0.000 0.299 37 F C 2.685 178.531 175.800 0.075 0.000 1.087 37 F CA 1.615 59.691 58.000 0.128 0.000 1.340 37 F CB -0.690 38.383 39.000 0.122 0.000 1.031 37 F HN -0.132 nan 8.300 nan 0.000 0.500 38 R N -0.565 120.092 120.500 0.261 0.000 2.066 38 R HA -0.120 4.222 4.340 0.003 0.000 0.232 38 R C 0.741 177.099 176.300 0.097 0.000 1.131 38 R CA 0.953 57.160 56.100 0.179 0.000 0.955 38 R CB -0.387 30.024 30.300 0.186 0.000 0.851 38 R HN 0.183 nan 8.270 nan 0.000 0.432 42 K N 1.410 121.784 120.400 -0.042 0.000 2.097 42 K HA -0.123 4.199 4.320 0.003 0.000 0.205 42 K C 1.709 178.261 176.600 -0.080 0.000 1.050 42 K CA 1.306 57.547 56.287 -0.077 0.000 0.938 42 K CB 0.017 32.432 32.500 -0.142 0.000 0.718 42 K HN 0.243 nan 8.250 nan 0.000 0.442 43 K N 1.089 121.436 120.400 -0.088 0.000 2.025 43 K HA -0.059 4.263 4.320 0.003 0.000 0.207 43 K C 2.189 178.752 176.600 -0.061 0.000 1.049 43 K CA 0.922 57.160 56.287 -0.081 0.000 0.933 43 K CB 0.028 32.474 32.500 -0.091 0.000 0.714 43 K HN 0.014 nan 8.250 nan 0.000 0.438 44 L N 0.156 121.348 121.223 -0.051 0.000 2.209 44 L HA -0.041 4.301 4.340 0.003 0.000 0.207 44 L C 0.818 177.666 176.870 -0.037 0.000 1.094 44 L CA 0.521 55.331 54.840 -0.049 0.000 0.790 44 L CB 0.116 42.144 42.059 -0.052 0.000 0.932 44 L HN 0.127 nan 8.230 nan 0.000 0.447 45 Q N -0.643 119.144 119.800 -0.021 0.000 2.851 45 Q HA 0.231 4.573 4.340 0.003 0.000 0.331 45 Q C -1.900 174.090 176.000 -0.016 0.000 0.979 45 Q CA -1.585 54.213 55.803 -0.008 0.000 0.955 45 Q CB 0.904 29.652 28.738 0.018 0.000 1.298 45 Q HN 0.082 nan 8.270 nan 0.000 0.432 46 P HA -0.144 nan 4.420 nan 0.000 0.218 46 P C 0.585 177.867 177.300 -0.031 0.000 1.146 46 P CA 1.382 64.459 63.100 -0.038 0.000 0.813 46 P CB 0.391 32.066 31.700 -0.041 0.000 0.778 47 K N -1.465 118.923 120.400 -0.020 0.000 2.372 47 K HA 0.119 4.441 4.320 0.003 0.000 0.200 47 K C -0.196 176.400 176.600 -0.007 0.000 1.022 47 K CA -0.079 56.199 56.287 -0.015 0.000 1.125 47 K CB 0.159 32.652 32.500 -0.012 0.000 0.855 47 K HN 0.172 nan 8.250 nan 0.000 0.524 48 D N 1.891 122.289 120.400 -0.004 0.000 2.264 48 D HA 0.072 4.714 4.640 0.003 0.000 0.249 48 D C -0.538 175.763 176.300 0.002 0.000 1.070 48 D CA -0.100 53.904 54.000 0.006 0.000 0.912 48 D CB 1.118 41.929 40.800 0.019 0.000 1.193 48 D HN -0.159 nan 8.370 nan 0.000 0.427 49 K N 3.050 123.454 120.400 0.007 0.000 2.263 49 K HA 0.210 4.532 4.320 0.003 0.000 0.282 49 K C -0.708 175.900 176.600 0.014 0.000 1.089 49 K CA -0.575 55.715 56.287 0.005 0.000 0.907 49 K CB 0.261 32.764 32.500 0.004 0.000 1.148 49 K HN 0.307 nan 8.250 nan 0.000 0.470 50 I N 5.018 125.596 120.570 0.014 0.000 2.352 50 I HA 0.064 4.236 4.170 0.003 0.000 0.290 50 I C 0.922 177.057 176.117 0.029 0.000 1.036 50 I CA -0.188 61.129 61.300 0.028 0.000 1.336 50 I CB 0.394 38.411 38.000 0.029 0.000 1.407 50 I HN 0.670 nan 8.210 nan 0.000 0.497 51 T N 1.166 115.741 114.554 0.035 0.000 2.923 51 T HA 0.342 4.694 4.350 0.003 0.000 0.281 51 T C 0.823 175.547 174.700 0.040 0.000 0.995 51 T CA -0.675 61.444 62.100 0.032 0.000 0.985 51 T CB 1.737 70.621 68.868 0.028 0.000 1.114 51 T HN 0.415 nan 8.240 nan 0.000 0.548 52 D N 0.417 120.838 120.400 0.036 0.000 2.097 52 D HA -0.060 4.582 4.640 0.003 0.000 0.195 52 D C 1.965 178.286 176.300 0.036 0.000 0.989 52 D CA 1.301 55.325 54.000 0.039 0.000 0.827 52 D CB -0.203 40.616 40.800 0.031 0.000 0.966 52 D HN 0.676 nan 8.370 nan 0.000 0.456 53 E N 0.261 120.478 120.200 0.029 0.000 2.077 53 E HA -0.164 4.188 4.350 0.003 0.000 0.193 53 E C 2.009 178.627 176.600 0.031 0.000 0.989 53 E CA 0.822 57.237 56.400 0.025 0.000 0.800 53 E CB -0.086 29.627 29.700 0.021 0.000 0.746 53 E HN 0.021 nan 8.360 nan 0.000 0.452 54 R N 0.429 120.954 120.500 0.041 0.000 2.081 54 R HA -0.096 4.246 4.340 0.003 0.000 0.235 54 R C 1.958 178.299 176.300 0.068 0.000 1.131 54 R CA 1.102 57.236 56.100 0.056 0.000 0.960 54 R CB -0.687 29.649 30.300 0.061 0.000 0.856 54 R HN 0.105 nan 8.270 nan 0.000 0.436 55 V N 0.824 120.781 119.914 0.071 0.000 2.343 55 V HA -0.255 3.867 4.120 0.003 0.000 0.247 55 V C 2.301 178.410 176.094 0.026 0.000 1.051 55 V CA 1.873 64.227 62.300 0.089 0.000 1.036 55 V CB -0.514 31.372 31.823 0.107 0.000 0.654 55 V HN 0.382 nan 8.190 nan 0.000 0.451 56 Q N -0.142 119.665 119.800 0.011 0.000 2.050 56 Q HA -0.273 4.069 4.340 0.003 0.000 0.202 56 Q C 2.264 178.242 176.000 -0.035 0.000 0.980 56 Q CA 2.128 57.917 55.803 -0.024 0.000 0.840 56 Q CB -0.521 28.213 28.738 -0.007 0.000 0.898 56 Q HN 0.798 nan 8.270 nan 0.000 0.424 57 Q N -0.204 119.595 119.800 -0.001 0.000 2.119 57 Q HA -0.137 4.205 4.340 0.003 0.000 0.201 57 Q C 1.821 177.832 176.000 0.018 0.000 0.972 57 Q CA 0.925 56.733 55.803 0.008 0.000 0.847 57 Q CB 0.150 28.904 28.738 0.026 0.000 0.903 57 Q HN 0.245 nan 8.270 nan 0.000 0.433 58 I N 1.216 121.815 120.570 0.047 0.000 2.333 58 I HA -0.181 3.991 4.170 0.003 0.000 0.246 58 I C 2.411 178.551 176.117 0.038 0.000 1.106 58 I CA 1.245 62.632 61.300 0.144 0.000 1.411 58 I CB -1.140 37.018 38.000 0.264 0.000 1.082 58 I HN 0.297 nan 8.210 nan 0.000 0.420 59 K N 1.817 122.018 120.400 -0.331 0.000 2.020 59 K HA -0.233 4.089 4.320 0.003 0.000 0.212 59 K C 2.057 178.447 176.600 -0.350 0.000 1.050 59 K CA 1.888 57.638 56.287 -0.896 0.000 0.929 59 K CB -0.037 31.960 32.500 -0.838 0.000 0.714 59 K HN 0.150 nan 8.250 nan 0.000 0.443 60 K N 0.483 120.790 120.400 -0.154 0.000 2.152 60 K HA -0.115 4.207 4.320 0.003 0.000 0.206 60 K C 2.173 178.765 176.600 -0.013 0.000 1.048 60 K CA 1.585 57.839 56.287 -0.055 0.000 0.933 60 K CB -0.131 32.348 32.500 -0.034 0.000 0.721 60 K HN 0.346 nan 8.250 nan 0.000 0.447 61 S N 0.032 115.731 115.700 -0.001 0.000 2.474 61 S HA -0.057 4.415 4.470 0.003 0.000 0.235 61 S C 0.681 175.211 174.600 -0.117 0.000 0.997 61 S CA 0.299 58.465 58.200 -0.056 0.000 0.949 61 S CB -0.221 62.931 63.200 -0.080 0.000 0.766 61 S HN 0.037 nan 8.310 nan 0.000 0.517 65 A N 1.366 124.237 122.820 0.084 0.000 1.870 65 A HA -0.118 4.204 4.320 0.003 0.000 0.219 65 A C 1.824 179.468 177.584 0.100 0.000 1.224 65 A CA 2.490 54.573 52.037 0.077 0.000 0.650 65 A CB -1.917 17.129 19.000 0.076 0.000 0.836 65 A HN 1.447 nan 8.150 nan 0.000 0.454 66 Y N 1.011 121.329 120.300 0.030 0.000 2.096 66 Y HA -0.333 4.218 4.550 0.003 0.000 0.278 66 Y C 2.005 177.946 175.900 0.067 0.000 1.192 66 Y CA 2.489 60.615 58.100 0.043 0.000 1.143 66 Y CB -0.318 38.159 38.460 0.029 0.000 0.963 66 Y HN 0.413 nan 8.280 nan 0.000 0.505 67 D N -0.177 120.325 120.400 0.171 0.000 2.218 67 D HA -0.157 4.485 4.640 0.003 0.000 0.204 67 D C 2.209 178.551 176.300 0.070 0.000 0.976 67 D CA 1.249 55.312 54.000 0.105 0.000 0.853 67 D CB -0.522 40.354 40.800 0.126 0.000 0.939 67 D HN 0.522 nan 8.370 nan 0.000 0.481 68 A N 0.106 122.948 122.820 0.037 0.000 1.969 68 A HA -0.119 4.203 4.320 0.003 0.000 0.218 68 A C 2.188 179.766 177.584 -0.009 0.000 1.169 68 A CA 1.685 53.731 52.037 0.015 0.000 0.635 68 A CB -0.601 18.398 19.000 -0.003 0.000 0.810 68 A HN 0.242 nan 8.150 nan 0.000 0.445 69 T N -1.060 113.456 114.554 -0.065 0.000 3.085 69 T HA 0.101 4.453 4.350 0.003 0.000 0.263 69 T C 0.421 175.067 174.700 -0.091 0.000 1.127 69 T CA -0.034 62.002 62.100 -0.107 0.000 1.103 69 T CB -0.387 68.366 68.868 -0.190 0.000 0.921 69 T HN 0.311 nan 8.240 nan 0.000 0.510 70 F N 3.104 122.930 119.950 -0.206 0.000 2.578 70 F HA 0.178 4.707 4.527 0.003 0.000 0.376 70 F C 1.061 176.812 175.800 -0.083 0.000 1.085 70 F CA -1.080 56.826 58.000 -0.156 0.000 1.260 70 F CB 0.598 39.541 39.000 -0.094 0.000 1.095 70 F HN -0.133 nan 8.300 nan 0.000 0.573 71 D N 3.285 123.190 120.400 -0.825 0.000 2.269 71 D HA 0.110 4.752 4.640 0.003 0.000 0.220 71 D C 1.338 177.206 176.300 -0.721 0.000 0.962 71 D CA 0.979 54.623 54.000 -0.595 0.000 0.884 71 D CB -0.236 40.325 40.800 -0.398 0.000 1.023 71 D HN 0.649 nan 8.370 nan 0.000 0.484 72 G N 0.044 108.108 108.800 -1.227 0.000 2.486 72 G HA2 0.132 4.094 3.960 0.003 0.000 0.272 72 G HA3 0.132 4.094 3.960 0.003 0.000 0.272 72 G C -0.068 174.730 174.900 -0.170 0.000 1.426 72 G CA -0.512 44.237 45.100 -0.585 0.000 1.058 72 G HN 0.137 nan 8.290 nan 0.000 0.531 73 R N -0.991 119.513 120.500 0.008 0.000 2.489 73 R HA 0.175 4.517 4.340 0.003 0.000 0.287 73 R C -0.901 175.577 176.300 0.297 0.000 1.053 73 R CA -0.354 55.801 56.100 0.091 0.000 1.036 73 R CB 0.472 30.704 30.300 -0.113 0.000 0.966 73 R HN 0.129 nan 8.270 nan 0.000 0.432 74 L N 4.111 125.512 121.223 0.296 0.000 2.276 74 L HA 0.153 4.495 4.340 0.003 0.000 0.286 74 L C -0.295 176.805 176.870 0.383 0.000 1.024 74 L CA -0.219 54.806 54.840 0.307 0.000 0.826 74 L CB 1.415 43.633 42.059 0.265 0.000 1.211 74 L HN 0.458 nan 8.230 nan 0.000 0.422 75 Q N 3.304 123.284 119.800 0.300 0.000 2.421 75 Q HA 0.018 4.360 4.340 0.003 0.000 0.255 75 Q C 1.437 177.557 176.000 0.200 0.000 1.013 75 Q CA 0.191 56.177 55.803 0.304 0.000 0.895 75 Q CB 1.215 30.054 28.738 0.168 0.000 1.271 75 Q HN 0.752 nan 8.270 nan 0.000 0.460 76 I N 1.504 122.082 120.570 0.013 0.000 2.151 76 I HA -0.389 3.783 4.170 0.003 0.000 0.243 76 I C 1.313 177.246 176.117 -0.306 0.000 1.080 76 I CA 1.689 62.631 61.300 -0.597 0.000 1.339 76 I CB 0.261 37.683 38.000 -0.963 0.000 1.039 76 I HN 0.647 nan 8.210 nan 0.000 0.409 77 E N 0.637 120.733 120.200 -0.173 0.000 2.153 77 E HA -0.255 4.097 4.350 0.003 0.000 0.194 77 E C 2.001 178.553 176.600 -0.079 0.000 0.988 77 E CA 1.430 57.748 56.400 -0.136 0.000 0.811 77 E CB -0.126 29.527 29.700 -0.079 0.000 0.746 77 E HN 0.579 nan 8.360 nan 0.000 0.466 78 E N -0.046 120.141 120.200 -0.023 0.000 2.051 78 E HA -0.170 4.182 4.350 0.003 0.000 0.192 78 E C 1.915 178.536 176.600 0.035 0.000 0.991 78 E CA 0.821 57.227 56.400 0.010 0.000 0.799 78 E CB -0.083 29.634 29.700 0.029 0.000 0.748 78 E HN 0.108 nan 8.360 nan 0.000 0.449 79 L N 0.718 121.979 121.223 0.063 0.000 2.109 79 L HA -0.024 4.318 4.340 0.003 0.000 0.207 79 L C 2.134 179.084 176.870 0.134 0.000 1.086 79 L CA 1.747 56.650 54.840 0.104 0.000 0.760 79 L CB -0.592 41.528 42.059 0.101 0.000 0.910 79 L HN 0.048 nan 8.230 nan 0.000 0.437 80 A N -0.365 122.438 122.820 -0.028 0.000 1.883 80 A HA -0.175 4.147 4.320 0.003 0.000 0.217 80 A C 1.375 178.896 177.584 -0.105 0.000 1.186 80 A CA 1.245 53.093 52.037 -0.314 0.000 0.624 80 A CB -0.948 17.707 19.000 -0.575 0.000 0.822 80 A HN 0.586 nan 8.150 nan 0.000 0.444 84 L N 4.813 126.137 121.223 0.169 0.000 2.307 84 L HA 0.451 4.793 4.340 0.003 0.000 0.282 84 L C -2.119 174.817 176.870 0.109 0.000 1.051 84 L CA -1.624 53.279 54.840 0.105 0.000 0.804 84 L CB 0.522 42.542 42.059 -0.064 0.000 1.197 84 L HN -0.136 nan 8.230 nan 0.000 0.431 85 P HA -0.042 nan 4.420 nan 0.000 0.270 85 P C 0.191 177.531 177.300 0.067 0.000 1.223 85 P CA -0.316 62.844 63.100 0.101 0.000 0.785 85 P CB 0.764 32.532 31.700 0.113 0.000 0.923 86 Q N 1.256 121.089 119.800 0.055 0.000 2.082 86 Q HA -0.259 4.083 4.340 0.003 0.000 0.211 86 Q C 1.695 177.732 176.000 0.062 0.000 1.002 86 Q CA 2.199 58.029 55.803 0.045 0.000 0.868 86 Q CB -0.133 28.618 28.738 0.022 0.000 0.931 86 Q HN 0.498 nan 8.270 nan 0.000 0.414 87 E N -0.481 119.751 120.200 0.052 0.000 2.077 87 E HA -0.178 4.174 4.350 0.003 0.000 0.193 87 E C 2.001 178.678 176.600 0.128 0.000 0.989 87 E CA 0.945 57.382 56.400 0.062 0.000 0.800 87 E CB 0.072 29.808 29.700 0.061 0.000 0.746 87 E HN 0.334 nan 8.360 nan 0.000 0.452 88 E N 0.582 120.838 120.200 0.094 0.000 2.112 88 E HA -0.111 4.241 4.350 0.003 0.000 0.190 88 E C 1.812 178.419 176.600 0.012 0.000 0.979 88 E CA 0.300 56.743 56.400 0.070 0.000 0.814 88 E CB -0.271 29.464 29.700 0.059 0.000 0.762 88 E HN 0.176 nan 8.360 nan 0.000 0.460 89 N N 0.785 119.484 118.700 -0.002 0.000 2.069 89 N HA -0.177 4.565 4.740 0.003 0.000 0.191 89 N C 1.779 177.278 175.510 -0.018 0.000 1.031 89 N CA 0.851 53.862 53.050 -0.064 0.000 0.852 89 N CB -0.371 38.096 38.487 -0.034 0.000 1.018 89 N HN 0.126 nan 8.380 nan 0.000 0.423 90 F N 1.485 121.403 119.950 -0.053 0.000 2.095 90 F HA -0.087 4.441 4.527 0.003 0.000 0.298 90 F C 2.205 178.015 175.800 0.017 0.000 1.104 90 F CA 1.133 59.117 58.000 -0.027 0.000 1.232 90 F CB -0.418 38.545 39.000 -0.063 0.000 0.987 90 F HN 0.005 nan 8.300 nan 0.000 0.475 91 L N -0.306 120.945 121.223 0.047 0.000 2.046 91 L HA -0.211 4.131 4.340 0.003 0.000 0.208 91 L C 2.461 179.287 176.870 -0.074 0.000 1.077 91 L CA 1.118 55.963 54.840 0.008 0.000 0.747 91 L CB -0.897 41.252 42.059 0.150 0.000 0.896 91 L HN 0.310 nan 8.230 nan 0.000 0.432 92 L N -0.145 121.010 121.223 -0.112 0.000 1.989 92 L HA -0.252 4.090 4.340 0.003 0.000 0.211 92 L C 2.412 179.170 176.870 -0.187 0.000 1.071 92 L CA 1.867 56.610 54.840 -0.161 0.000 0.749 92 L CB -0.392 41.492 42.059 -0.292 0.000 0.890 92 L HN 0.070 nan 8.230 nan 0.000 0.431 93 I N -0.870 119.565 120.570 -0.225 0.000 2.179 93 I HA -0.280 3.892 4.170 0.003 0.000 0.242 93 I C 2.501 178.485 176.117 -0.222 0.000 1.088 93 I CA 1.480 62.652 61.300 -0.212 0.000 1.357 93 I CB -1.550 36.341 38.000 -0.182 0.000 1.051 93 I HN 0.336 nan 8.210 nan 0.000 0.409 94 F N 2.559 122.213 119.950 -0.495 0.000 2.126 94 F HA -0.205 4.324 4.527 0.003 0.000 0.299 94 F C 2.727 178.355 175.800 -0.287 0.000 1.096 94 F CA 1.677 59.384 58.000 -0.488 0.000 1.255 94 F CB -0.288 38.270 39.000 -0.738 0.000 0.997 94 F HN -0.041 nan 8.300 nan 0.000 0.479 95 R N -0.036 120.337 120.500 -0.212 0.000 2.115 95 R HA -0.099 4.243 4.340 0.003 0.000 0.230 95 R C 2.322 178.475 176.300 -0.244 0.000 1.111 95 R CA 1.392 57.359 56.100 -0.222 0.000 0.976 95 R CB -0.427 29.841 30.300 -0.054 0.000 0.870 95 R HN 0.335 nan 8.270 nan 0.000 0.445 96 R N 0.877 121.257 120.500 -0.201 0.000 2.090 96 R HA -0.125 4.217 4.340 0.003 0.000 0.228 96 R C 2.261 178.464 176.300 -0.162 0.000 1.110 96 R CA 1.635 57.645 56.100 -0.150 0.000 0.973 96 R CB -0.014 30.212 30.300 -0.123 0.000 0.869 96 R HN 0.446 nan 8.270 nan 0.000 0.440 97 E N -0.156 119.918 120.200 -0.211 0.000 2.318 97 E HA 0.044 4.396 4.350 0.003 0.000 0.193 97 E C 0.069 176.554 176.600 -0.191 0.000 0.998 97 E CA 0.637 56.949 56.400 -0.147 0.000 0.859 97 E CB 0.520 30.187 29.700 -0.054 0.000 0.812 97 E HN 0.146 nan 8.360 nan 0.000 0.492 98 A N 2.362 124.909 122.820 -0.455 0.000 3.317 98 A HA 0.342 4.664 4.320 0.003 0.000 0.307 98 A C -2.692 174.569 177.584 -0.538 0.000 1.003 98 A CA -1.398 50.382 52.037 -0.428 0.000 0.882 98 A CB 0.378 19.006 19.000 -0.620 0.000 1.136 98 A HN 0.074 nan 8.150 nan 0.000 0.488 99 P HA 0.287 nan 4.420 nan 0.000 0.271 99 P C -0.693 176.431 177.300 -0.292 0.000 1.226 99 P CA 0.355 63.298 63.100 -0.262 0.000 0.765 99 P CB 0.859 32.477 31.700 -0.137 0.000 0.835 100 L N 4.120 125.136 121.223 -0.345 0.000 2.353 100 L HA 0.278 4.620 4.340 0.003 0.000 0.270 100 L C 0.755 177.527 176.870 -0.164 0.000 1.003 100 L CA -0.343 54.151 54.840 -0.576 0.000 0.862 100 L CB 1.416 43.022 42.059 -0.756 0.000 1.221 100 L HN 0.340 nan 8.230 nan 0.000 0.430 101 D N -0.046 120.406 120.400 0.087 0.000 2.440 101 D HA 0.001 4.643 4.640 0.003 0.000 0.216 101 D C 0.212 176.598 176.300 0.144 0.000 1.150 101 D CA -0.135 53.928 54.000 0.105 0.000 0.832 101 D CB 0.275 41.108 40.800 0.055 0.000 0.992 101 D HN 0.180 nan 8.370 nan 0.000 0.502 102 N N 1.054 119.955 118.700 0.334 0.000 2.621 102 N HA 0.050 4.792 4.740 0.003 0.000 0.237 102 N C 0.760 176.281 175.510 0.018 0.000 0.997 102 N CA -0.016 53.050 53.050 0.026 0.000 0.918 102 N CB 1.438 39.742 38.487 -0.304 0.000 1.122 102 N HN 0.042 nan 8.380 nan 0.000 0.510 103 S N 1.233 116.871 115.700 -0.104 0.000 2.453 103 S HA -0.054 4.418 4.470 0.003 0.000 0.231 103 S C 1.738 176.269 174.600 -0.115 0.000 1.005 103 S CA 0.444 58.428 58.200 -0.359 0.000 0.949 103 S CB -0.040 62.549 63.200 -1.018 0.000 0.774 103 S HN 0.207 nan 8.310 nan 0.000 0.510 104 V N 2.244 122.135 119.914 -0.038 0.000 2.323 104 V HA -0.089 4.034 4.120 0.003 0.000 0.244 104 V C 2.910 179.014 176.094 0.017 0.000 1.041 104 V CA 1.807 64.080 62.300 -0.045 0.000 1.025 104 V CB -0.607 31.103 31.823 -0.190 0.000 0.656 104 V HN 0.427 nan 8.190 nan 0.000 0.451 105 E N -0.408 119.772 120.200 -0.034 0.000 2.077 105 E HA -0.125 4.227 4.350 0.003 0.000 0.193 105 E C 1.170 177.816 176.600 0.077 0.000 0.989 105 E CA 0.504 56.883 56.400 -0.036 0.000 0.800 105 E CB -0.323 29.263 29.700 -0.191 0.000 0.746 105 E HN 0.518 nan 8.360 nan 0.000 0.452 109 I N 1.637 122.256 120.570 0.083 0.000 2.252 109 I HA -0.220 3.952 4.170 0.003 0.000 0.245 109 I C 2.087 178.379 176.117 0.291 0.000 1.102 109 I CA 1.397 62.752 61.300 0.091 0.000 1.385 109 I CB -1.041 36.843 38.000 -0.195 0.000 1.064 109 I HN 0.477 nan 8.210 nan 0.000 0.414 110 W N 2.800 124.170 121.300 0.117 0.000 2.318 110 W HA -0.265 4.397 4.660 0.004 0.000 0.313 110 W C 2.649 179.282 176.519 0.189 0.000 1.221 110 W CA 1.699 59.155 57.345 0.186 0.000 1.266 110 W CB -0.307 29.207 29.460 0.091 0.000 1.150 110 W HN 0.166 nan 8.180 nan 0.000 0.496 111 R N 0.175 120.837 120.500 0.271 0.000 2.092 111 R HA -0.169 4.173 4.340 0.003 0.000 0.231 111 R C 2.373 178.689 176.300 0.027 0.000 1.119 111 R CA 1.562 57.754 56.100 0.153 0.000 0.970 111 R CB -0.594 29.804 30.300 0.163 0.000 0.864 111 R HN 0.110 nan 8.270 nan 0.000 0.440 112 K N 0.080 120.490 120.400 0.016 0.000 2.063 112 K HA -0.201 4.121 4.320 0.003 0.000 0.208 112 K C 1.238 177.679 176.600 -0.265 0.000 1.048 112 K CA 1.651 57.861 56.287 -0.128 0.000 0.928 112 K CB -0.012 32.399 32.500 -0.148 0.000 0.713 112 K HN 0.209 nan 8.250 nan 0.000 0.442 113 Y N -0.737 119.474 120.300 -0.149 0.000 2.510 113 Y HA 0.062 4.614 4.550 0.003 0.000 0.273 113 Y C 0.453 176.150 175.900 -0.339 0.000 1.119 113 Y CA 0.216 58.177 58.100 -0.232 0.000 1.286 113 Y CB 0.571 38.878 38.460 -0.254 0.000 1.061 113 Y HN 0.052 nan 8.280 nan 0.000 0.542 114 D N -0.253 119.984 120.400 -0.272 0.000 2.613 114 D HA 0.355 4.997 4.640 0.003 0.000 0.312 114 D C 0.992 177.273 176.300 -0.032 0.000 1.202 114 D CA 0.071 53.945 54.000 -0.210 0.000 0.825 114 D CB 0.369 40.917 40.800 -0.419 0.000 1.113 114 D HN 0.124 nan 8.370 nan 0.000 0.502 115 A N 1.244 124.048 122.820 -0.027 0.000 1.940 115 A HA -0.154 4.168 4.320 0.003 0.000 0.219 115 A C 1.502 179.111 177.584 0.041 0.000 1.176 115 A CA 1.243 53.284 52.037 0.006 0.000 0.631 115 A CB -0.038 18.952 19.000 -0.017 0.000 0.814 115 A HN 0.380 nan 8.150 nan 0.000 0.446 116 D N -0.345 120.080 120.400 0.042 0.000 2.319 116 D HA 0.185 4.827 4.640 0.003 0.000 0.230 116 D C 0.156 176.509 176.300 0.087 0.000 1.094 116 D CA 0.615 54.648 54.000 0.055 0.000 0.856 116 D CB 0.048 40.871 40.800 0.038 0.000 0.915 116 D HN 0.200 nan 8.370 nan 0.000 0.517 117 S N -0.321 115.455 115.700 0.127 0.000 3.682 117 S HA -0.205 4.267 4.470 0.003 0.000 0.354 117 S C 1.608 176.298 174.600 0.151 0.000 1.034 117 S CA 0.626 58.931 58.200 0.175 0.000 1.084 117 S CB -1.465 61.822 63.200 0.143 0.000 0.903 117 S HN 0.522 nan 8.310 nan 0.000 0.470 118 S N 0.148 115.947 115.700 0.164 0.000 2.453 118 S HA 0.314 4.786 4.470 0.003 0.000 0.231 118 S C 1.800 176.464 174.600 0.106 0.000 1.005 118 S CA 0.975 59.269 58.200 0.157 0.000 0.949 118 S CB -0.117 63.214 63.200 0.217 0.000 0.774 118 S HN 2.144 nan 8.310 nan 0.000 0.510 119 G N -0.438 108.459 108.800 0.162 0.000 2.157 119 G HA2 -0.196 3.766 3.960 0.003 0.000 0.239 119 G HA3 -0.196 3.766 3.960 0.003 0.000 0.239 119 G C -0.257 174.584 174.900 -0.098 0.000 0.982 119 G CA 0.177 45.251 45.100 -0.044 0.000 0.650 119 G HN 0.559 nan 8.290 nan 0.000 0.527 120 Y N -0.037 120.503 120.300 0.400 0.000 2.524 120 Y HA 0.683 5.234 4.550 0.003 0.000 0.347 120 Y C 0.601 176.514 175.900 0.021 0.000 1.005 120 Y CA -1.047 57.219 58.100 0.277 0.000 1.025 120 Y CB 1.419 39.936 38.460 0.095 0.000 1.275 120 Y HN 0.380 nan 8.280 nan 0.000 0.460 121 I N -1.149 119.394 120.570 -0.046 0.000 2.707 121 I HA 0.679 4.851 4.170 0.003 0.000 0.309 121 I C 0.128 176.188 176.117 -0.095 0.000 1.001 121 I CA -0.936 60.189 61.300 -0.290 0.000 1.129 121 I CB 1.958 39.539 38.000 -0.698 0.000 1.308 121 I HN 0.514 nan 8.210 nan 0.000 0.466 122 S N 3.039 118.691 115.700 -0.079 0.000 2.525 122 S HA 0.249 4.721 4.470 0.003 0.000 0.285 122 S C 1.271 175.842 174.600 -0.048 0.000 1.283 122 S CA 0.139 58.314 58.200 -0.041 0.000 1.072 122 S CB 0.789 63.980 63.200 -0.015 0.000 0.867 122 S HN 0.863 nan 8.310 nan 0.000 0.492 123 A N 5.185 127.990 122.820 -0.025 0.000 2.019 123 A HA 0.091 4.413 4.320 0.003 0.000 0.219 123 A C 2.304 179.886 177.584 -0.003 0.000 1.164 123 A CA 1.626 53.657 52.037 -0.010 0.000 0.644 123 A CB -1.062 17.943 19.000 0.009 0.000 0.805 123 A HN 1.233 nan 8.150 nan 0.000 0.449 124 A N -0.519 122.302 122.820 0.001 0.000 2.067 124 A HA -0.062 4.260 4.320 0.003 0.000 0.219 124 A C 1.684 179.286 177.584 0.030 0.000 1.158 124 A CA 1.259 53.306 52.037 0.015 0.000 0.661 124 A CB -0.215 18.794 19.000 0.015 0.000 0.801 124 A HN 0.462 nan 8.150 nan 0.000 0.452 125 E N -0.654 119.558 120.200 0.021 0.000 2.489 125 E HA 0.008 4.360 4.350 0.003 0.000 0.193 125 E C 1.537 178.120 176.600 -0.029 0.000 1.057 125 E CA -0.024 56.401 56.400 0.043 0.000 0.866 125 E CB 0.019 29.773 29.700 0.091 0.000 0.916 125 E HN 0.555 nan 8.360 nan 0.000 0.500 126 L N 1.844 123.058 121.223 -0.015 0.000 2.017 126 L HA -0.174 4.168 4.340 0.003 0.000 0.208 126 L C 2.298 179.237 176.870 0.115 0.000 1.073 126 L CA 1.925 56.778 54.840 0.023 0.000 0.745 126 L CB -0.327 41.763 42.059 0.051 0.000 0.894 126 L HN -0.080 nan 8.230 nan 0.000 0.432 127 K N -0.748 119.712 120.400 0.100 0.000 2.032 127 K HA -0.215 4.107 4.320 0.003 0.000 0.209 127 K C 1.951 178.624 176.600 0.123 0.000 1.048 127 K CA 1.735 58.093 56.287 0.119 0.000 0.927 127 K CB -0.129 32.423 32.500 0.087 0.000 0.712 127 K HN 0.413 nan 8.250 nan 0.000 0.441 128 N N 0.414 119.179 118.700 0.108 0.000 2.120 128 N HA -0.177 4.565 4.740 0.003 0.000 0.188 128 N C 1.605 177.159 175.510 0.073 0.000 1.024 128 N CA 1.135 54.268 53.050 0.139 0.000 0.852 128 N CB -0.477 38.153 38.487 0.238 0.000 1.003 128 N HN 0.202 nan 8.380 nan 0.000 0.424 129 F N 1.795 121.528 119.950 -0.361 0.000 2.095 129 F HA -0.095 4.434 4.527 0.003 0.000 0.298 129 F C 2.064 177.790 175.800 -0.123 0.000 1.104 129 F CA 1.184 58.828 58.000 -0.594 0.000 1.232 129 F CB -0.278 38.249 39.000 -0.789 0.000 0.987 129 F HN -0.051 nan 8.300 nan 0.000 0.475 130 L N 0.073 121.379 121.223 0.138 0.000 2.093 130 L HA -0.216 4.126 4.340 0.003 0.000 0.208 130 L C 2.517 179.568 176.870 0.301 0.000 1.085 130 L CA 1.364 56.351 54.840 0.245 0.000 0.755 130 L CB -0.738 41.573 42.059 0.420 0.000 0.904 130 L HN 0.105 nan 8.230 nan 0.000 0.435 131 K N 0.041 120.564 120.400 0.205 0.000 2.032 131 K HA -0.207 4.115 4.320 0.003 0.000 0.209 131 K C 1.738 178.434 176.600 0.160 0.000 1.048 131 K CA 1.784 58.185 56.287 0.189 0.000 0.927 131 K CB -0.194 32.384 32.500 0.130 0.000 0.712 131 K HN 0.273 nan 8.250 nan 0.000 0.441 132 D N 0.872 121.313 120.400 0.068 0.000 2.097 132 D HA -0.146 4.496 4.640 0.003 0.000 0.195 132 D C 1.881 178.164 176.300 -0.029 0.000 0.989 132 D CA 0.729 54.744 54.000 0.025 0.000 0.827 132 D CB -0.237 40.588 40.800 0.042 0.000 0.966 132 D HN -0.012 nan 8.370 nan 0.000 0.456 133 L N -0.138 120.987 121.223 -0.163 0.000 2.012 133 L HA -0.137 4.205 4.340 0.003 0.000 0.210 133 L C 2.123 179.012 176.870 0.032 0.000 1.073 133 L CA 1.463 56.221 54.840 -0.136 0.000 0.748 133 L CB -0.693 41.161 42.059 -0.342 0.000 0.891 133 L HN -0.057 nan 8.230 nan 0.000 0.431 134 F N -1.522 118.476 119.950 0.079 0.000 2.171 134 F HA -0.229 4.300 4.527 0.003 0.000 0.300 134 F C 2.258 178.129 175.800 0.119 0.000 1.090 134 F CA 1.389 59.455 58.000 0.110 0.000 1.293 134 F CB -0.604 38.457 39.000 0.101 0.000 1.013 134 F HN 0.112 nan 8.300 nan 0.000 0.486 135 L N 0.028 121.392 121.223 0.235 0.000 2.046 135 L HA -0.207 4.135 4.340 0.003 0.000 0.208 135 L C 2.282 179.207 176.870 0.092 0.000 1.077 135 L CA 1.785 56.710 54.840 0.142 0.000 0.747 135 L CB -0.793 41.325 42.059 0.098 0.000 0.896 135 L HN 0.045 nan 8.230 nan 0.000 0.432 136 Q N -1.083 118.755 119.800 0.063 0.000 2.291 136 Q HA -0.160 4.182 4.340 0.003 0.000 0.205 136 Q C 1.828 177.759 176.000 -0.116 0.000 0.970 136 Q CA 1.313 57.098 55.803 -0.031 0.000 0.876 136 Q CB -0.445 28.249 28.738 -0.074 0.000 0.935 136 Q HN 0.682 nan 8.270 nan 0.000 0.455 137 H N 0.316 119.375 119.070 -0.017 0.000 2.539 137 H HA 0.153 4.711 4.556 0.003 0.000 0.269 137 H C -0.075 175.265 175.328 0.020 0.000 0.980 137 H CA 0.079 56.115 56.048 -0.020 0.000 1.152 137 H CB 0.277 29.992 29.762 -0.078 0.000 1.407 137 H HN 0.086 nan 8.280 nan 0.000 0.564 138 K N 0.746 121.222 120.400 0.126 0.000 3.096 138 K HA -0.167 4.155 4.320 0.003 0.000 0.266 138 K C -0.846 175.834 176.600 0.133 0.000 1.043 138 K CA 0.364 56.713 56.287 0.102 0.000 0.758 138 K CB -0.891 31.643 32.500 0.057 0.000 1.260 138 K HN 0.143 nan 8.250 nan 0.000 0.481 139 K N 1.577 122.099 120.400 0.204 0.000 2.450 139 K HA 0.300 4.622 4.320 0.003 0.000 0.257 139 K C -0.238 176.505 176.600 0.238 0.000 0.953 139 K CA -0.538 55.893 56.287 0.240 0.000 0.844 139 K CB 1.550 34.264 32.500 0.356 0.000 1.103 139 K HN 0.073 nan 8.250 nan 0.000 0.429 140 K N 3.480 123.959 120.400 0.133 0.000 2.227 140 K HA 0.403 4.725 4.320 0.003 0.000 0.280 140 K C 0.388 176.998 176.600 0.016 0.000 1.041 140 K CA -0.393 55.935 56.287 0.068 0.000 0.905 140 K CB 0.682 33.208 32.500 0.044 0.000 1.068 140 K HN 0.558 nan 8.250 nan 0.000 0.470 141 I N 0.044 120.567 120.570 -0.077 0.000 2.740 141 I HA 0.569 4.741 4.170 0.003 0.000 0.303 141 I C -2.525 173.518 176.117 -0.123 0.000 1.044 141 I CA -2.986 58.232 61.300 -0.137 0.000 1.064 141 I CB 1.488 39.293 38.000 -0.324 0.000 1.249 141 I HN 0.326 nan 8.210 nan 0.000 0.433 142 P HA 0.244 nan 4.420 nan 0.000 0.268 142 P C -2.108 175.122 177.300 -0.116 0.000 1.205 142 P CA -1.198 61.846 63.100 -0.093 0.000 0.771 142 P CB -0.029 31.619 31.700 -0.086 0.000 0.858 143 P HA -0.251 nan 4.420 nan 0.000 0.216 143 P C 0.876 178.124 177.300 -0.088 0.000 1.154 143 P CA 1.601 64.658 63.100 -0.071 0.000 0.865 143 P CB -0.001 31.674 31.700 -0.042 0.000 0.789 144 N N -0.461 118.183 118.700 -0.094 0.000 2.244 144 N HA -0.104 4.638 4.740 0.003 0.000 0.183 144 N C 1.656 177.061 175.510 -0.174 0.000 1.016 144 N CA 0.963 53.951 53.050 -0.104 0.000 0.866 144 N CB -0.462 37.975 38.487 -0.084 0.000 0.980 144 N HN 0.173 nan 8.380 nan 0.000 0.430 145 K N 0.674 120.924 120.400 -0.251 0.000 2.057 145 K HA -0.044 4.278 4.320 0.003 0.000 0.206 145 K C 1.928 178.193 176.600 -0.559 0.000 1.050 145 K CA 0.325 56.302 56.287 -0.516 0.000 0.935 145 K CB -0.674 31.492 32.500 -0.557 0.000 0.715 145 K HN 0.138 nan 8.250 nan 0.000 0.439 146 L N 2.359 123.419 121.223 -0.272 0.000 2.013 146 L HA -0.234 4.108 4.340 0.003 0.000 0.212 146 L C 1.605 178.471 176.870 -0.007 0.000 1.073 146 L CA 2.024 56.815 54.840 -0.083 0.000 0.753 146 L CB -0.647 41.378 42.059 -0.056 0.000 0.890 146 L HN 0.110 nan 8.230 nan 0.000 0.432 147 D N -0.508 119.862 120.400 -0.050 0.000 2.123 147 D HA -0.251 4.391 4.640 0.003 0.000 0.196 147 D C 2.082 178.372 176.300 -0.016 0.000 0.992 147 D CA 1.614 55.602 54.000 -0.020 0.000 0.833 147 D CB -0.098 40.681 40.800 -0.035 0.000 0.954 147 D HN 0.618 nan 8.370 nan 0.000 0.455 148 E N -0.560 119.589 120.200 -0.084 0.000 2.072 148 E HA -0.195 4.157 4.350 0.003 0.000 0.191 148 E C 1.930 178.592 176.600 0.104 0.000 0.985 148 E CA 0.763 57.134 56.400 -0.048 0.000 0.801 148 E CB -0.036 29.576 29.700 -0.145 0.000 0.750 148 E HN 0.254 nan 8.360 nan 0.000 0.452 149 Y N 1.173 121.556 120.300 0.138 0.000 2.145 149 Y HA -0.150 4.402 4.550 0.003 0.000 0.286 149 Y C 2.703 178.653 175.900 0.084 0.000 1.145 149 Y CA 1.562 59.777 58.100 0.191 0.000 1.148 149 Y CB -1.096 37.538 38.460 0.289 0.000 0.981 149 Y HN 0.079 nan 8.280 nan 0.000 0.507 150 T N 0.037 114.733 114.554 0.236 0.000 2.684 150 T HA -0.176 4.176 4.350 0.003 0.000 0.267 150 T C 1.412 176.139 174.700 0.045 0.000 1.036 150 T CA 1.755 63.935 62.100 0.134 0.000 1.148 150 T CB -0.411 68.523 68.868 0.111 0.000 0.863 150 T HN 0.258 nan 8.240 nan 0.000 0.436 151 D N 1.571 121.987 120.400 0.027 0.000 2.097 151 D HA 0.071 4.713 4.640 0.003 0.000 0.195 151 D C 1.364 177.607 176.300 -0.094 0.000 0.989 151 D CA 0.950 54.937 54.000 -0.023 0.000 0.827 151 D CB -0.634 40.158 40.800 -0.013 0.000 0.966 151 D HN 0.461 nan 8.370 nan 0.000 0.456 156 I N -1.572 118.783 120.570 -0.359 0.000 3.035 156 I HA 0.175 4.347 4.170 0.003 0.000 0.271 156 I C 1.097 177.160 176.117 -0.091 0.000 1.190 156 I CA 0.754 61.848 61.300 -0.343 0.000 1.472 156 I CB 0.081 37.724 38.000 -0.594 0.000 1.116 156 I HN -0.103 nan 8.210 nan 0.000 0.443 157 F N 1.195 121.106 119.950 -0.065 0.000 2.694 157 F HA 0.229 4.758 4.527 0.003 0.000 0.292 157 F C 0.891 176.688 175.800 -0.005 0.000 1.121 157 F CA -0.417 57.570 58.000 -0.023 0.000 1.352 157 F CB -0.271 38.720 39.000 -0.015 0.000 1.107 157 F HN 0.111 nan 8.300 nan 0.000 0.597 158 D N 0.101 120.596 120.400 0.158 0.000 3.123 158 D HA 0.143 4.785 4.640 0.003 0.000 0.305 158 D C 1.117 177.445 176.300 0.047 0.000 1.373 158 D CA 0.217 54.271 54.000 0.090 0.000 0.889 158 D CB -0.045 40.792 40.800 0.061 0.000 1.070 158 D HN 0.052 nan 8.370 nan 0.000 0.494 159 K N -0.443 119.989 120.400 0.054 0.000 2.186 159 K HA -0.013 4.309 4.320 0.003 0.000 0.202 159 K C 1.648 178.264 176.600 0.028 0.000 1.052 159 K CA 0.068 56.373 56.287 0.029 0.000 0.965 159 K CB 0.120 32.638 32.500 0.030 0.000 0.746 159 K HN 0.066 nan 8.250 nan 0.000 0.457 160 N N 1.723 120.447 118.700 0.040 0.000 2.289 160 N HA -0.154 4.588 4.740 0.003 0.000 0.184 160 N C 0.155 175.670 175.510 0.008 0.000 1.016 160 N CA 0.946 54.011 53.050 0.026 0.000 0.872 160 N CB 0.118 38.626 38.487 0.035 0.000 0.973 160 N HN 0.062 nan 8.380 nan 0.000 0.433 161 K N -0.185 120.222 120.400 0.010 0.000 3.193 161 K HA -0.180 4.142 4.320 0.003 0.000 0.294 161 K C -0.290 176.302 176.600 -0.014 0.000 1.185 161 K CA 1.207 57.494 56.287 -0.000 0.000 0.866 161 K CB -1.438 31.061 32.500 -0.002 0.000 1.227 161 K HN 0.522 nan 8.250 nan 0.000 0.467 162 D N -0.001 120.383 120.400 -0.026 0.000 2.336 162 D HA 0.078 4.720 4.640 0.003 0.000 0.229 162 D C 1.136 177.399 176.300 -0.061 0.000 1.061 162 D CA 0.893 54.862 54.000 -0.052 0.000 0.875 162 D CB -0.136 40.616 40.800 -0.080 0.000 0.904 162 D HN 0.405 nan 8.370 nan 0.000 0.525 163 G N 0.283 109.060 108.800 -0.038 0.000 2.148 163 G HA2 -0.327 3.635 3.960 0.003 0.000 0.254 163 G HA3 -0.327 3.635 3.960 0.003 0.000 0.254 163 G C 0.122 174.998 174.900 -0.039 0.000 0.981 163 G CA 0.080 45.160 45.100 -0.033 0.000 0.670 163 G HN 0.514 nan 8.290 nan 0.000 0.528 164 R N -0.904 119.566 120.500 -0.049 0.000 2.740 164 R HA 0.757 5.099 4.340 0.003 0.000 0.282 164 R C -0.326 176.025 176.300 0.085 0.000 0.969 164 R CA -0.878 55.206 56.100 -0.027 0.000 0.918 164 R CB 1.596 31.765 30.300 -0.217 0.000 1.175 164 R HN 0.158 nan 8.270 nan 0.000 0.464 165 L N 1.288 122.602 121.223 0.152 0.000 2.341 165 L HA 0.361 4.703 4.340 0.003 0.000 0.278 165 L C -0.350 176.699 176.870 0.298 0.000 1.005 165 L CA -0.939 54.005 54.840 0.174 0.000 0.818 165 L CB 1.731 43.837 42.059 0.078 0.000 1.259 165 L HN 0.475 nan 8.230 nan 0.000 0.418 166 D N 1.882 122.387 120.400 0.174 0.000 2.308 166 D HA 0.060 4.702 4.640 0.003 0.000 0.251 166 D C 0.733 176.948 176.300 -0.142 0.000 1.127 166 D CA -0.354 53.644 54.000 -0.004 0.000 0.876 166 D CB 1.820 42.579 40.800 -0.069 0.000 1.176 166 D HN 0.399 nan 8.370 nan 0.000 0.446 167 L N 5.395 126.430 121.223 -0.313 0.000 2.043 167 L HA -0.221 4.121 4.340 0.003 0.000 0.212 167 L C 1.511 178.086 176.870 -0.493 0.000 1.075 167 L CA 1.770 56.146 54.840 -0.774 0.000 0.752 167 L CB -0.764 40.658 42.059 -1.061 0.000 0.891 167 L HN 0.431 nan 8.230 nan 0.000 0.432 168 N N 0.012 118.480 118.700 -0.387 0.000 2.272 168 N HA -0.174 4.568 4.740 0.003 0.000 0.185 168 N C 1.396 176.720 175.510 -0.309 0.000 1.014 168 N CA 1.515 54.380 53.050 -0.309 0.000 0.870 168 N CB -0.334 38.014 38.487 -0.230 0.000 0.975 168 N HN 0.535 nan 8.380 nan 0.000 0.433 169 D N 0.375 120.530 120.400 -0.408 0.000 2.214 169 D HA 0.067 4.709 4.640 0.003 0.000 0.217 169 D C 2.182 177.978 176.300 -0.840 0.000 0.973 169 D CA 0.305 53.871 54.000 -0.724 0.000 0.880 169 D CB -0.219 39.959 40.800 -1.038 0.000 1.031 169 D HN 0.147 nan 8.370 nan 0.000 0.468 170 L N 1.068 121.932 121.223 -0.597 0.000 2.201 170 L HA -0.067 4.275 4.340 0.003 0.000 0.212 170 L C 2.420 179.323 176.870 0.056 0.000 1.105 170 L CA 0.644 55.380 54.840 -0.173 0.000 0.775 170 L CB -0.275 41.875 42.059 0.152 0.000 0.913 170 L HN -0.043 nan 8.230 nan 0.000 0.440 171 A N 0.418 123.141 122.820 -0.160 0.000 2.024 171 A HA -0.206 4.116 4.320 0.003 0.000 0.220 171 A C 2.251 179.686 177.584 -0.248 0.000 1.164 171 A CA 1.336 53.108 52.037 -0.442 0.000 0.643 171 A CB -0.457 18.288 19.000 -0.427 0.000 0.806 171 A HN 0.420 nan 8.150 nan 0.000 0.451 172 R N 0.130 120.553 120.500 -0.128 0.000 2.280 172 R HA 0.017 4.359 4.340 0.003 0.000 0.207 172 R C 1.800 178.158 176.300 0.097 0.000 1.043 172 R CA 1.181 57.277 56.100 -0.007 0.000 1.006 172 R CB -0.723 29.614 30.300 0.061 0.000 0.885 172 R HN 0.850 nan 8.270 nan 0.000 0.467 173 I N -1.266 119.389 120.570 0.140 0.000 3.111 173 I HA 0.019 4.191 4.170 0.003 0.000 0.272 173 I C 0.458 176.719 176.117 0.240 0.000 1.268 173 I CA 0.349 61.786 61.300 0.227 0.000 1.467 173 I CB -0.109 37.997 38.000 0.177 0.000 1.087 173 I HN -0.075 nan 8.210 nan 0.000 0.467 174 L N 2.463 123.731 121.223 0.075 0.000 2.461 174 L HA 0.273 4.615 4.340 0.003 0.000 0.272 174 L C 0.690 177.575 176.870 0.025 0.000 1.197 174 L CA -0.257 54.592 54.840 0.014 0.000 0.836 174 L CB 0.570 42.585 42.059 -0.074 0.000 1.105 174 L HN 0.242 nan 8.230 nan 0.000 0.477 175 A N 6.017 128.829 122.820 -0.013 0.000 2.736 175 A HA 0.640 4.962 4.320 0.003 0.000 0.335 175 A C -0.456 177.128 177.584 0.000 0.000 1.446 175 A CA -0.368 51.658 52.037 -0.018 0.000 1.028 175 A CB -0.266 18.694 19.000 -0.067 0.000 1.154 175 A HN 0.593 nan 8.150 nan 0.000 0.507 176 L N 1.102 122.336 121.223 0.018 0.000 2.362 176 L HA 0.358 4.700 4.340 0.003 0.000 0.271 176 L C 1.304 178.192 176.870 0.031 0.000 1.002 176 L CA -0.634 54.223 54.840 0.028 0.000 0.818 176 L CB 1.827 43.913 42.059 0.045 0.000 1.298 176 L HN 0.710 nan 8.230 nan 0.000 0.420 177 Q N 0.697 120.515 119.800 0.030 0.000 2.061 177 Q HA -0.092 4.250 4.340 0.003 0.000 0.204 177 Q C -0.376 175.639 176.000 0.024 0.000 0.984 177 Q CA 1.497 57.318 55.803 0.030 0.000 0.846 177 Q CB 0.219 28.972 28.738 0.025 0.000 0.902 177 Q HN 0.541 nan 8.270 nan 0.000 0.421 178 E N 0.829 121.043 120.200 0.022 0.000 2.216 178 E HA 0.204 4.556 4.350 0.003 0.000 0.260 178 E C -1.253 175.364 176.600 0.029 0.000 0.880 178 E CA -0.494 55.913 56.400 0.011 0.000 0.765 178 E CB 1.137 30.836 29.700 -0.002 0.000 1.174 178 E HN 0.039 nan 8.360 nan 0.000 0.417 179 N N 2.902 121.611 118.700 0.015 0.000 2.497 179 N HA -0.006 4.736 4.740 0.003 0.000 0.268 179 N C 0.677 176.198 175.510 0.019 0.000 1.171 179 N CA -0.150 52.931 53.050 0.052 0.000 0.948 179 N CB 0.493 38.981 38.487 0.002 0.000 1.069 179 N HN 0.487 nan 8.380 nan 0.000 0.460 180 F N 3.670 123.543 119.950 -0.129 0.000 2.202 180 F HA -0.087 4.442 4.527 0.004 0.000 0.301 180 F C 1.500 177.212 175.800 -0.147 0.000 1.082 180 F CA 0.962 58.867 58.000 -0.157 0.000 1.313 180 F CB -0.343 38.487 39.000 -0.284 0.000 1.024 180 F HN 0.471 nan 8.300 nan 0.000 0.495 181 L N -0.078 120.378 121.223 -1.277 0.000 2.435 181 L HA 0.293 4.635 4.340 0.003 0.000 0.195 181 L C 1.718 178.318 176.870 -0.450 0.000 1.072 181 L CA 0.346 54.534 54.840 -1.087 0.000 0.833 181 L CB -0.257 40.824 42.059 -1.631 0.000 1.081 181 L HN 0.059 nan 8.230 nan 0.000 0.485 182 L N 0.647 121.618 121.223 -0.420 0.000 2.879 182 L HA -0.164 4.178 4.340 0.003 0.000 0.254 182 L C 1.822 178.569 176.870 -0.205 0.000 1.157 182 L CA 0.343 55.049 54.840 -0.223 0.000 0.886 182 L CB -0.933 41.021 42.059 -0.174 0.000 1.076 182 L HN 0.504 nan 8.230 nan 0.000 0.446 183 Q N 0.157 119.777 119.800 -0.299 0.000 2.439 183 Q HA -0.053 4.289 4.340 0.003 0.000 0.211 183 Q C -0.236 175.263 176.000 -0.836 0.000 0.978 183 Q CA 0.938 56.388 55.803 -0.589 0.000 0.897 183 Q CB 0.208 28.480 28.738 -0.776 0.000 0.956 183 Q HN 0.395 nan 8.270 nan 0.000 0.483 184 F N -0.722 119.171 119.950 -0.096 0.000 2.577 184 F HA 0.400 4.929 4.527 0.003 0.000 0.318 184 F C 0.260 176.014 175.800 -0.077 0.000 1.065 184 F CA -1.287 56.662 58.000 -0.086 0.000 0.929 184 F CB 1.356 40.303 39.000 -0.090 0.000 1.237 184 F HN -0.340 nan 8.300 nan 0.000 0.468 188 A N 0.986 123.819 122.820 0.021 0.000 1.849 188 A HA -0.174 4.148 4.320 0.003 0.000 0.216 188 A C 1.792 179.385 177.584 0.015 0.000 1.225 188 A CA 3.165 55.213 52.037 0.019 0.000 0.653 188 A CB -1.236 17.778 19.000 0.023 0.000 0.844 188 A HN 0.762 nan 8.150 nan 0.000 0.453 189 S N -0.489 115.221 115.700 0.016 0.000 2.701 189 S HA 0.127 4.599 4.470 0.003 0.000 0.220 189 S C 1.493 176.099 174.600 0.010 0.000 0.954 189 S CA 0.692 58.901 58.200 0.014 0.000 0.936 189 S CB 0.159 63.368 63.200 0.015 0.000 0.777 189 S HN 0.568 nan 8.310 nan 0.000 0.518 190 S N 1.624 117.329 115.700 0.009 0.000 2.439 190 S HA 0.006 4.478 4.470 0.003 0.000 0.224 190 S C 1.896 176.493 174.600 -0.006 0.000 1.029 190 S CA 0.387 58.591 58.200 0.006 0.000 0.946 190 S CB -0.155 63.053 63.200 0.012 0.000 0.797 190 S HN 0.588 nan 8.310 nan 0.000 0.504 191 Q N 0.249 120.043 119.800 -0.009 0.000 2.245 191 Q HA 0.016 4.358 4.340 0.003 0.000 0.201 191 Q C 2.139 178.132 176.000 -0.012 0.000 0.955 191 Q CA 1.173 56.961 55.803 -0.025 0.000 0.870 191 Q CB -0.032 28.691 28.738 -0.026 0.000 0.945 191 Q HN 0.435 nan 8.270 nan 0.000 0.461 192 V N 1.180 121.095 119.914 0.002 0.000 2.270 192 V HA -0.212 3.910 4.120 0.003 0.000 0.245 192 V C 2.059 178.163 176.094 0.017 0.000 1.043 192 V CA 1.625 63.932 62.300 0.013 0.000 1.014 192 V CB -0.413 31.420 31.823 0.016 0.000 0.645 192 V HN 0.261 nan 8.190 nan 0.000 0.447 193 E N 0.232 120.438 120.200 0.011 0.000 2.077 193 E HA -0.201 4.151 4.350 0.003 0.000 0.193 193 E C 2.278 178.885 176.600 0.011 0.000 0.989 193 E CA 1.121 57.528 56.400 0.011 0.000 0.800 193 E CB -0.451 29.253 29.700 0.006 0.000 0.746 193 E HN 0.474 nan 8.360 nan 0.000 0.452 194 R N 1.102 121.599 120.500 -0.006 0.000 2.091 194 R HA -0.138 4.204 4.340 0.003 0.000 0.238 194 R C 2.279 178.599 176.300 0.035 0.000 1.136 194 R CA 1.673 57.760 56.100 -0.021 0.000 0.959 194 R CB -0.041 30.207 30.300 -0.087 0.000 0.856 194 R HN 0.009 nan 8.270 nan 0.000 0.437 195 K N 0.090 120.512 120.400 0.037 0.000 2.148 195 K HA -0.128 4.194 4.320 0.003 0.000 0.204 195 K C 2.124 178.824 176.600 0.167 0.000 1.050 195 K CA 1.171 57.519 56.287 0.103 0.000 0.942 195 K CB 0.093 32.628 32.500 0.058 0.000 0.724 195 K HN 0.158 nan 8.250 nan 0.000 0.446 196 R N 0.459 121.019 120.500 0.100 0.000 2.066 196 R HA -0.092 4.250 4.340 0.003 0.000 0.232 196 R C 1.839 178.191 176.300 0.086 0.000 1.131 196 R CA 1.588 57.739 56.100 0.085 0.000 0.955 196 R CB -0.194 30.135 30.300 0.049 0.000 0.851 196 R HN 0.257 nan 8.270 nan 0.000 0.432 197 D N 0.483 120.927 120.400 0.073 0.000 2.104 197 D HA -0.199 4.443 4.640 0.003 0.000 0.194 197 D C 1.606 177.965 176.300 0.098 0.000 0.994 197 D CA 1.054 55.083 54.000 0.048 0.000 0.830 197 D CB -0.388 40.418 40.800 0.010 0.000 0.959 197 D HN 0.075 nan 8.370 nan 0.000 0.452 198 F N 2.230 122.206 119.950 0.043 0.000 2.065 198 F HA -0.233 4.296 4.527 0.003 0.000 0.298 198 F C 2.137 178.078 175.800 0.234 0.000 1.112 198 F CA 1.542 59.637 58.000 0.159 0.000 1.212 198 F CB 0.003 39.069 39.000 0.109 0.000 0.975 198 F HN -0.179 nan 8.300 nan 0.000 0.476 199 E N 0.667 120.899 120.200 0.053 0.000 2.072 199 E HA -0.176 4.176 4.350 0.003 0.000 0.191 199 E C 2.214 178.823 176.600 0.015 0.000 0.985 199 E CA 1.227 57.609 56.400 -0.029 0.000 0.801 199 E CB -0.395 29.362 29.700 0.094 0.000 0.750 199 E HN 0.523 nan 8.360 nan 0.000 0.452 200 K N 0.416 120.839 120.400 0.038 0.000 2.026 200 K HA -0.066 4.256 4.320 0.003 0.000 0.208 200 K C 2.330 178.964 176.600 0.056 0.000 1.048 200 K CA 1.113 57.421 56.287 0.035 0.000 0.929 200 K CB -0.166 32.339 32.500 0.008 0.000 0.713 200 K HN 0.101 nan 8.250 nan 0.000 0.439 201 I N -0.063 120.545 120.570 0.063 0.000 2.353 201 I HA -0.207 3.965 4.170 0.003 0.000 0.248 201 I C 2.189 178.521 176.117 0.358 0.000 1.119 201 I CA 0.736 62.115 61.300 0.133 0.000 1.417 201 I CB -0.143 37.827 38.000 -0.049 0.000 1.078 201 I HN 0.050 nan 8.210 nan 0.000 0.421 202 F N 1.887 121.932 119.950 0.158 0.000 2.134 202 F HA -0.203 4.326 4.527 0.003 0.000 0.299 202 F C 2.493 178.318 175.800 0.041 0.000 1.097 202 F CA 1.494 59.534 58.000 0.067 0.000 1.264 202 F CB -0.215 38.503 39.000 -0.469 0.000 1.001 202 F HN -0.010 nan 8.300 nan 0.000 0.479 203 A N -0.680 122.228 122.820 0.147 0.000 1.902 203 A HA -0.268 4.054 4.320 0.003 0.000 0.217 203 A C 2.014 179.583 177.584 -0.025 0.000 1.181 203 A CA 1.904 53.981 52.037 0.067 0.000 0.623 203 A CB -1.453 17.598 19.000 0.084 0.000 0.818 203 A HN 0.657 nan 8.150 nan 0.000 0.443 204 H N -1.835 117.169 119.070 -0.109 0.000 2.321 204 H HA -0.241 4.318 4.556 0.004 0.000 0.295 204 H C 1.611 176.723 175.328 -0.360 0.000 1.102 204 H CA 2.623 58.525 56.048 -0.244 0.000 1.266 204 H CB -0.322 29.240 29.762 -0.332 0.000 1.363 204 H HN 0.557 nan 8.280 nan 0.000 0.492 205 Y N -0.727 119.472 120.300 -0.168 0.000 2.490 205 Y HA 0.043 4.595 4.550 0.003 0.000 0.285 205 Y C 1.070 176.780 175.900 -0.318 0.000 1.117 205 Y CA 0.851 58.807 58.100 -0.240 0.000 1.262 205 Y CB 0.196 38.600 38.460 -0.093 0.000 1.043 205 Y HN 0.245 nan 8.280 nan 0.000 0.553 206 D N 0.227 120.453 120.400 -0.290 0.000 2.845 206 D HA 0.067 4.709 4.640 0.003 0.000 0.235 206 D C 1.113 177.319 176.300 -0.157 0.000 1.158 206 D CA 0.209 54.034 54.000 -0.292 0.000 0.990 206 D CB 0.067 40.606 40.800 -0.434 0.000 1.094 206 D HN 0.010 nan 8.370 nan 0.000 0.486 207 V N 0.798 120.626 119.914 -0.144 0.000 2.515 207 V HA -0.150 3.972 4.120 0.003 0.000 0.250 207 V C 2.162 178.213 176.094 -0.072 0.000 1.058 207 V CA 1.389 63.616 62.300 -0.121 0.000 1.064 207 V CB -0.193 31.550 31.823 -0.132 0.000 0.675 207 V HN 0.362 nan 8.190 nan 0.000 0.461 208 S N -0.981 114.684 115.700 -0.057 0.000 2.562 208 S HA 0.107 4.579 4.470 0.003 0.000 0.221 208 S C 0.775 175.367 174.600 -0.013 0.000 0.975 208 S CA -0.166 58.016 58.200 -0.030 0.000 0.918 208 S CB -0.121 63.065 63.200 -0.023 0.000 0.772 208 S HN 0.596 nan 8.310 nan 0.000 0.531 209 R N 0.682 121.173 120.500 -0.014 0.000 3.336 209 R HA -0.143 4.199 4.340 0.003 0.000 0.260 209 R C 0.707 177.033 176.300 0.043 0.000 1.032 209 R CA 0.966 57.079 56.100 0.022 0.000 0.693 209 R CB -2.835 27.479 30.300 0.023 0.000 1.134 209 R HN 0.602 nan 8.270 nan 0.000 0.433 210 T N -4.240 110.340 114.554 0.043 0.000 3.044 210 T HA 0.278 4.630 4.350 0.003 0.000 0.250 210 T C 1.427 176.187 174.700 0.100 0.000 1.081 210 T CA 0.693 62.827 62.100 0.056 0.000 1.040 210 T CB 0.994 69.884 68.868 0.036 0.000 0.962 210 T HN 0.814 nan 8.240 nan 0.000 0.506 211 G N 0.918 109.820 108.800 0.170 0.000 2.143 211 G HA2 0.123 4.085 3.960 0.003 0.000 0.249 211 G HA3 0.123 4.085 3.960 0.003 0.000 0.249 211 G C 0.145 175.231 174.900 0.309 0.000 0.981 211 G CA -0.193 45.060 45.100 0.256 0.000 0.665 211 G HN 1.350 nan 8.290 nan 0.000 0.528 212 A N -0.670 122.303 122.820 0.255 0.000 2.539 212 A HA 0.892 5.214 4.320 0.003 0.000 0.296 212 A C -0.529 177.090 177.584 0.058 0.000 1.073 212 A CA -0.689 51.463 52.037 0.191 0.000 0.700 212 A CB 1.422 20.480 19.000 0.097 0.000 1.296 212 A HN 0.776 nan 8.150 nan 0.000 0.405 213 L N 0.994 122.227 121.223 0.016 0.000 2.342 213 L HA 0.734 5.076 4.340 0.003 0.000 0.271 213 L C -0.036 176.813 176.870 -0.034 0.000 1.008 213 L CA -0.559 54.229 54.840 -0.087 0.000 0.818 213 L CB 2.010 43.962 42.059 -0.178 0.000 1.296 213 L HN 0.999 nan 8.230 nan 0.000 0.427 214 E N 0.929 121.108 120.200 -0.035 0.000 2.390 214 E HA 0.625 4.977 4.350 0.003 0.000 0.277 214 E C 0.128 176.719 176.600 -0.015 0.000 0.939 214 E CA -0.370 56.020 56.400 -0.015 0.000 0.769 214 E CB 1.991 31.688 29.700 -0.005 0.000 1.251 214 E HN 0.667 nan 8.360 nan 0.000 0.450 215 G N 2.459 111.254 108.800 -0.007 0.000 2.634 215 G HA2 -0.315 3.647 3.960 0.003 0.000 0.309 215 G HA3 -0.315 3.647 3.960 0.003 0.000 0.309 215 G C -1.024 173.871 174.900 -0.008 0.000 1.265 215 G CA 0.434 45.532 45.100 -0.003 0.000 0.998 215 G HN 0.637 nan 8.290 nan 0.000 0.551 216 P HA -0.070 nan 4.420 nan 0.000 0.217 216 P C 1.398 178.680 177.300 -0.031 0.000 1.148 216 P CA 2.099 65.200 63.100 0.003 0.000 0.828 216 P CB -0.237 31.480 31.700 0.027 0.000 0.783 217 E N -0.366 119.815 120.200 -0.031 0.000 2.110 217 E HA -0.095 4.257 4.350 0.003 0.000 0.193 217 E C 2.091 178.556 176.600 -0.225 0.000 0.988 217 E CA 0.949 57.301 56.400 -0.079 0.000 0.804 217 E CB -0.434 29.247 29.700 -0.033 0.000 0.745 217 E HN 0.105 nan 8.360 nan 0.000 0.458 218 V N 1.900 121.751 119.914 -0.105 0.000 2.323 218 V HA -0.217 3.905 4.120 0.003 0.000 0.244 218 V C 1.695 177.785 176.094 -0.008 0.000 1.041 218 V CA 1.842 64.119 62.300 -0.039 0.000 1.025 218 V CB -0.421 31.401 31.823 -0.001 0.000 0.656 218 V HN 0.175 nan 8.190 nan 0.000 0.451 219 D N 0.947 121.326 120.400 -0.034 0.000 2.104 219 D HA -0.134 4.508 4.640 0.003 0.000 0.194 219 D C 2.221 178.469 176.300 -0.085 0.000 0.994 219 D CA 1.781 55.772 54.000 -0.016 0.000 0.830 219 D CB -0.756 40.042 40.800 -0.003 0.000 0.959 219 D HN 0.450 nan 8.370 nan 0.000 0.452 220 G N 0.250 108.907 108.800 -0.238 0.000 2.446 220 G HA2 -0.297 3.665 3.960 0.003 0.000 0.217 220 G HA3 -0.297 3.665 3.960 0.003 0.000 0.217 220 G C 1.531 176.056 174.900 -0.625 0.000 1.168 220 G CA 0.617 45.457 45.100 -0.434 0.000 0.771 220 G HN 0.283 nan 8.290 nan 0.000 0.551 221 F N 1.157 120.553 119.950 -0.923 0.000 2.134 221 F HA -0.059 4.470 4.527 0.004 0.000 0.299 221 F C 2.635 178.376 175.800 -0.099 0.000 1.097 221 F CA 1.442 59.174 58.000 -0.447 0.000 1.264 221 F CB -0.281 38.567 39.000 -0.253 0.000 1.001 221 F HN 0.008 nan 8.300 nan 0.000 0.479 222 V N 0.883 120.884 119.914 0.145 0.000 2.307 222 V HA -0.296 3.826 4.120 0.003 0.000 0.245 222 V C 2.543 178.617 176.094 -0.032 0.000 1.045 222 V CA 2.261 64.656 62.300 0.158 0.000 1.024 222 V CB -0.737 31.267 31.823 0.302 0.000 0.651 222 V HN 0.310 nan 8.190 nan 0.000 0.449 223 K N -0.258 120.123 120.400 -0.031 0.000 2.032 223 K HA -0.163 4.159 4.320 0.003 0.000 0.209 223 K C 0.786 177.340 176.600 -0.078 0.000 1.048 223 K CA 1.556 57.821 56.287 -0.036 0.000 0.927 223 K CB -0.157 32.340 32.500 -0.007 0.000 0.712 223 K HN 0.467 nan 8.250 nan 0.000 0.441 228 L N -0.852 120.333 121.223 -0.065 0.000 2.408 228 L HA 0.428 4.770 4.340 0.003 0.000 0.215 228 L C 2.024 178.873 176.870 -0.035 0.000 1.081 228 L CA 0.398 55.208 54.840 -0.051 0.000 0.840 228 L CB -0.498 41.526 42.059 -0.058 0.000 1.002 228 L HN -0.004 nan 8.230 nan 0.000 0.468 229 V N 0.242 120.137 119.914 -0.031 0.000 2.427 229 V HA -0.029 4.093 4.120 0.003 0.000 0.248 229 V C 1.574 177.674 176.094 0.011 0.000 1.051 229 V CA 1.688 63.997 62.300 0.015 0.000 1.048 229 V CB -0.411 31.463 31.823 0.086 0.000 0.666 229 V HN 0.592 nan 8.190 nan 0.000 0.456 230 R N 0.039 120.528 120.500 -0.017 0.000 2.818 230 R HA 0.267 4.609 4.340 0.003 0.000 0.258 230 R C -2.907 173.372 176.300 -0.035 0.000 1.797 230 R CA -1.560 54.522 56.100 -0.031 0.000 1.532 230 R CB 1.357 31.628 30.300 -0.050 0.000 1.413 230 R HN 0.217 nan 8.270 nan 0.000 0.622 231 P HA -0.070 nan 4.420 nan 0.000 0.264 231 P C -0.261 177.022 177.300 -0.029 0.000 1.183 231 P CA 0.718 63.800 63.100 -0.030 0.000 0.763 231 P CB 0.973 32.658 31.700 -0.025 0.000 0.807 232 S N 2.077 117.761 115.700 -0.027 0.000 3.812 232 S HA -0.204 4.268 4.470 0.003 0.000 0.341 232 S C 0.057 174.641 174.600 -0.026 0.000 1.057 232 S CA -0.076 58.109 58.200 -0.024 0.000 1.015 232 S CB -1.880 61.307 63.200 -0.022 0.000 0.893 232 S HN 0.533 nan 8.310 nan 0.000 0.476 233 I N 3.317 123.869 120.570 -0.030 0.000 2.436 233 I HA 0.345 4.517 4.170 0.003 0.000 0.289 233 I C 0.850 176.956 176.117 -0.019 0.000 1.083 233 I CA 0.370 61.652 61.300 -0.031 0.000 1.372 233 I CB 0.751 38.725 38.000 -0.043 0.000 1.408 233 I HN 0.675 nan 8.210 nan 0.000 0.516 234 S N 4.930 120.620 115.700 -0.016 0.000 2.542 234 S HA -0.021 4.451 4.470 0.003 0.000 0.287 234 S C 1.389 175.990 174.600 0.002 0.000 1.315 234 S CA 0.020 58.216 58.200 -0.008 0.000 1.037 234 S CB 1.090 64.286 63.200 -0.007 0.000 0.822 234 S HN 0.899 nan 8.310 nan 0.000 0.513 235 G N 1.875 110.679 108.800 0.005 0.000 2.422 235 G HA2 0.063 4.025 3.960 0.003 0.000 0.218 235 G HA3 0.063 4.025 3.960 0.003 0.000 0.218 235 G C 1.365 176.279 174.900 0.023 0.000 1.140 235 G CA 0.479 45.587 45.100 0.014 0.000 0.775 235 G HN 1.061 nan 8.290 nan 0.000 0.545 236 G N 0.962 109.773 108.800 0.019 0.000 2.440 236 G HA2 -0.199 3.763 3.960 0.003 0.000 0.218 236 G HA3 -0.199 3.763 3.960 0.003 0.000 0.218 236 G C 1.408 176.332 174.900 0.039 0.000 1.154 236 G CA 1.286 46.401 45.100 0.025 0.000 0.767 236 G HN 0.344 nan 8.290 nan 0.000 0.552 237 D N 0.170 120.591 120.400 0.035 0.000 2.269 237 D HA 0.007 4.649 4.640 0.003 0.000 0.208 237 D C 2.571 178.926 176.300 0.092 0.000 0.963 237 D CA 0.221 54.252 54.000 0.051 0.000 0.864 237 D CB -0.046 40.766 40.800 0.020 0.000 0.936 237 D HN 0.323 nan 8.370 nan 0.000 0.505 238 L N 0.393 121.661 121.223 0.076 0.000 2.072 238 L HA -0.117 4.225 4.340 0.003 0.000 0.205 238 L C 1.868 178.825 176.870 0.145 0.000 1.079 238 L CA 0.916 55.821 54.840 0.108 0.000 0.752 238 L CB -0.194 41.902 42.059 0.062 0.000 0.906 238 L HN -0.135 nan 8.230 nan 0.000 0.436 239 D N 0.193 120.651 120.400 0.098 0.000 2.117 239 D HA -0.201 4.441 4.640 0.003 0.000 0.197 239 D C 2.097 178.456 176.300 0.100 0.000 0.987 239 D CA 1.127 55.178 54.000 0.086 0.000 0.829 239 D CB 0.005 40.838 40.800 0.054 0.000 0.961 239 D HN 0.122 nan 8.370 nan 0.000 0.460 240 K N -0.480 119.983 120.400 0.105 0.000 2.020 240 K HA -0.184 4.138 4.320 0.003 0.000 0.212 240 K C 2.061 178.751 176.600 0.149 0.000 1.050 240 K CA 1.139 57.490 56.287 0.108 0.000 0.929 240 K CB -0.384 32.175 32.500 0.098 0.000 0.714 240 K HN 0.116 nan 8.250 nan 0.000 0.443 241 F N 1.469 121.458 119.950 0.065 0.000 2.186 241 F HA -0.078 4.451 4.527 0.004 0.000 0.299 241 F C 2.419 178.288 175.800 0.116 0.000 1.090 241 F CA 1.277 59.334 58.000 0.096 0.000 1.307 241 F CB -0.086 38.977 39.000 0.105 0.000 1.019 241 F HN -0.020 nan 8.300 nan 0.000 0.489 242 R N 0.668 121.297 120.500 0.216 0.000 2.081 242 R HA -0.217 4.125 4.340 0.003 0.000 0.235 242 R C 2.323 178.631 176.300 0.014 0.000 1.131 242 R CA 1.977 58.148 56.100 0.118 0.000 0.960 242 R CB -0.652 29.730 30.300 0.137 0.000 0.856 242 R HN 0.469 nan 8.270 nan 0.000 0.436 243 E N 0.018 120.232 120.200 0.024 0.000 2.106 243 E HA -0.201 4.151 4.350 0.003 0.000 0.192 243 E C 2.020 178.614 176.600 -0.010 0.000 0.984 243 E CA 1.159 57.562 56.400 0.006 0.000 0.806 243 E CB -0.199 29.511 29.700 0.017 0.000 0.750 243 E HN 0.444 nan 8.360 nan 0.000 0.458 244 C N 0.622 119.913 119.300 -0.016 0.000 2.401 244 C HA -0.138 4.324 4.460 0.003 0.000 0.276 244 C C 2.655 177.680 174.990 0.059 0.000 1.233 244 C CA 0.814 59.862 59.018 0.051 0.000 1.753 244 C CB -1.179 26.530 27.740 -0.052 0.000 2.029 244 C HN 0.482 nan 8.230 nan 0.000 0.478 245 L N 0.111 121.242 121.223 -0.154 0.000 2.046 245 L HA -0.131 4.211 4.340 0.003 0.000 0.208 245 L C 2.655 179.526 176.870 0.001 0.000 1.077 245 L CA 1.470 56.252 54.840 -0.096 0.000 0.747 245 L CB -0.524 41.455 42.059 -0.133 0.000 0.896 245 L HN 0.402 nan 8.230 nan 0.000 0.432 246 L N -1.121 120.094 121.223 -0.014 0.000 2.093 246 L HA -0.187 4.155 4.340 0.003 0.000 0.208 246 L C 2.546 179.394 176.870 -0.036 0.000 1.085 246 L CA 1.264 56.096 54.840 -0.013 0.000 0.755 246 L CB -0.713 41.338 42.059 -0.013 0.000 0.904 246 L HN 0.246 nan 8.230 nan 0.000 0.435 247 T N -1.844 112.667 114.554 -0.072 0.000 2.867 247 T HA -0.164 4.188 4.350 0.003 0.000 0.268 247 T C 1.563 176.080 174.700 -0.305 0.000 1.057 247 T CA 1.454 63.428 62.100 -0.210 0.000 1.136 247 T CB -0.104 68.583 68.868 -0.301 0.000 0.874 247 T HN 0.452 nan 8.240 nan 0.000 0.466 248 H N -1.321 117.747 119.070 -0.003 0.000 2.460 248 H HA 0.250 4.808 4.556 0.004 0.000 0.297 248 H C 1.652 177.006 175.328 0.044 0.000 1.023 248 H CA 0.571 56.637 56.048 0.029 0.000 1.321 248 H CB 0.291 30.103 29.762 0.083 0.000 1.455 248 H HN 0.310 nan 8.280 nan 0.000 0.539 249 C N 0.731 120.109 119.300 0.130 0.000 2.881 249 C HA 0.284 4.746 4.460 0.003 0.000 0.290 249 C C 0.352 175.375 174.990 0.055 0.000 1.362 249 C CA -0.895 58.179 59.018 0.093 0.000 1.757 249 C CB -0.846 26.941 27.740 0.078 0.000 2.265 249 C HN 0.411 nan 8.230 nan 0.000 0.600 253 K N 0.196 120.598 120.400 0.002 0.000 2.668 253 K HA -0.019 4.303 4.320 0.003 0.000 0.204 253 K C -0.062 176.539 176.600 0.002 0.000 1.016 253 K CA 0.734 57.021 56.287 -0.000 0.000 1.131 253 K CB -0.319 32.179 32.500 -0.002 0.000 0.891 253 K HN 0.463 nan 8.250 nan 0.000 0.499 254 D N -0.575 119.828 120.400 0.006 0.000 2.323 254 D HA -0.027 4.615 4.640 0.003 0.000 0.209 254 D C 1.215 177.519 176.300 0.007 0.000 0.973 254 D CA 0.695 54.699 54.000 0.007 0.000 0.874 254 D CB 0.004 40.810 40.800 0.010 0.000 0.930 254 D HN 0.157 nan 8.370 nan 0.000 0.521 255 G N -0.015 108.789 108.800 0.007 0.000 2.143 255 G HA2 -0.312 3.650 3.960 0.003 0.000 0.249 255 G HA3 -0.312 3.650 3.960 0.003 0.000 0.249 255 G C 0.001 174.906 174.900 0.009 0.000 0.981 255 G CA 0.168 45.272 45.100 0.007 0.000 0.665 255 G HN 0.457 nan 8.290 nan 0.000 0.528 256 K N 0.350 120.759 120.400 0.014 0.000 2.201 256 K HA 0.585 4.907 4.320 0.003 0.000 0.278 256 K C 0.225 176.842 176.600 0.028 0.000 1.027 256 K CA -0.616 55.683 56.287 0.020 0.000 0.909 256 K CB 1.110 33.625 32.500 0.026 0.000 1.062 256 K HN 0.130 nan 8.250 nan 0.000 0.465 257 I N 3.917 124.507 120.570 0.032 0.000 2.382 257 I HA 0.134 4.306 4.170 0.003 0.000 0.285 257 I C 0.159 176.321 176.117 0.076 0.000 1.007 257 I CA -0.857 60.468 61.300 0.042 0.000 1.142 257 I CB 1.152 39.164 38.000 0.021 0.000 1.289 257 I HN 0.450 nan 8.210 nan 0.000 0.453 258 Q N 4.419 124.261 119.800 0.069 0.000 2.395 258 Q HA 0.029 4.371 4.340 0.003 0.000 0.271 258 Q C 1.177 177.194 176.000 0.028 0.000 1.026 258 Q CA 0.114 55.959 55.803 0.071 0.000 0.900 258 Q CB 1.536 30.309 28.738 0.058 0.000 1.266 258 Q HN 0.529 nan 8.270 nan 0.000 0.430 259 K N 1.433 121.777 120.400 -0.094 0.000 2.089 259 K HA -0.257 4.065 4.320 0.003 0.000 0.210 259 K C 1.905 178.369 176.600 -0.227 0.000 1.048 259 K CA 2.005 57.994 56.287 -0.497 0.000 0.926 259 K CB -0.002 31.851 32.500 -1.078 0.000 0.714 259 K HN 0.708 nan 8.250 nan 0.000 0.448 260 S N 0.399 116.055 115.700 -0.075 0.000 2.368 260 S HA -0.189 4.283 4.470 0.003 0.000 0.225 260 S C 1.726 176.340 174.600 0.023 0.000 1.030 260 S CA 1.468 59.712 58.200 0.074 0.000 0.999 260 S CB -0.380 62.923 63.200 0.172 0.000 0.844 260 S HN 0.449 nan 8.310 nan 0.000 0.459 261 E N 0.988 121.206 120.200 0.030 0.000 2.072 261 E HA -0.032 4.320 4.350 0.003 0.000 0.191 261 E C 2.058 178.659 176.600 0.001 0.000 0.985 261 E CA 0.984 57.405 56.400 0.036 0.000 0.801 261 E CB -0.338 29.398 29.700 0.060 0.000 0.750 261 E HN 0.329 nan 8.360 nan 0.000 0.452 262 L N 1.170 122.391 121.223 -0.003 0.000 2.046 262 L HA -0.151 4.191 4.340 0.003 0.000 0.208 262 L C 2.220 179.024 176.870 -0.110 0.000 1.077 262 L CA 1.944 56.790 54.840 0.011 0.000 0.747 262 L CB -0.903 41.190 42.059 0.056 0.000 0.896 262 L HN 0.089 nan 8.230 nan 0.000 0.432 263 A N -0.533 122.108 122.820 -0.299 0.000 1.865 263 A HA -0.223 4.099 4.320 0.003 0.000 0.217 263 A C 2.268 179.632 177.584 -0.367 0.000 1.191 263 A CA 2.080 53.732 52.037 -0.642 0.000 0.623 263 A CB -0.955 17.707 19.000 -0.562 0.000 0.826 263 A HN 0.467 nan 8.150 nan 0.000 0.444 264 L N -0.897 120.200 121.223 -0.210 0.000 2.043 264 L HA -0.309 4.033 4.340 0.003 0.000 0.212 264 L C 2.769 179.525 176.870 -0.190 0.000 1.075 264 L CA 1.677 56.404 54.840 -0.188 0.000 0.752 264 L CB -0.983 41.008 42.059 -0.114 0.000 0.891 264 L HN 0.527 nan 8.230 nan 0.000 0.432 265 C N -0.117 119.114 119.300 -0.114 0.000 2.419 265 C HA -0.105 4.357 4.460 0.003 0.000 0.281 265 C C 2.439 177.431 174.990 0.004 0.000 1.336 265 C CA 0.492 59.477 59.018 -0.055 0.000 1.770 265 C CB -0.744 27.005 27.740 0.015 0.000 1.929 265 C HN 0.406 nan 8.230 nan 0.000 0.509 266 L N 0.266 121.403 121.223 -0.145 0.000 2.611 266 L HA 0.211 4.553 4.340 0.003 0.000 0.229 266 L C 1.728 178.363 176.870 -0.392 0.000 1.137 266 L CA 0.789 55.387 54.840 -0.403 0.000 0.901 266 L CB -0.714 41.092 42.059 -0.421 0.000 1.098 266 L HN 0.474 nan 8.230 nan 0.000 0.456 267 G N 0.806 109.456 108.800 -0.250 0.000 2.198 267 G HA2 -0.273 3.689 3.960 0.003 0.000 0.260 267 G HA3 -0.273 3.689 3.960 0.003 0.000 0.260 267 G C -0.009 174.740 174.900 -0.251 0.000 1.025 267 G CA 0.271 45.235 45.100 -0.227 0.000 0.769 267 G HN 0.289 nan 8.290 nan 0.000 0.507 268 L N -1.209 119.830 121.223 -0.305 0.000 2.271 268 L HA 0.753 5.095 4.340 0.003 0.000 0.265 268 L C 0.294 177.008 176.870 -0.259 0.000 1.013 268 L CA -1.279 53.383 54.840 -0.297 0.000 0.820 268 L CB 1.602 43.398 42.059 -0.437 0.000 1.352 268 L HN 0.021 nan 8.230 nan 0.000 0.443 269 K N 0.112 120.403 120.400 -0.182 0.000 2.426 269 K HA 0.415 4.737 4.320 0.003 0.000 0.254 269 K C -1.404 175.187 176.600 -0.015 0.000 0.936 269 K CA -0.851 55.372 56.287 -0.106 0.000 0.801 269 K CB 2.202 34.650 32.500 -0.086 0.000 1.139 269 K HN 0.456 nan 8.250 nan 0.000 0.424 270 H N 2.197 121.217 119.070 -0.084 0.000 2.519 270 H HA 0.253 4.811 4.556 0.003 0.000 0.316 270 H C -1.171 174.163 175.328 0.010 0.000 1.065 270 H CA -0.554 55.479 56.048 -0.025 0.000 1.264 270 H CB 1.085 30.832 29.762 -0.025 0.000 1.413 270 H HN 0.345 nan 8.280 nan 0.000 0.465 271 K N 7.343 127.506 120.400 -0.394 0.000 2.316 271 K HA 0.344 4.666 4.320 0.003 0.000 0.267 271 K C -2.422 173.859 176.600 -0.531 0.000 1.025 271 K CA -1.931 54.143 56.287 -0.354 0.000 0.896 271 K CB 0.514 32.942 32.500 -0.120 0.000 1.124 271 K HN 0.556 nan 8.250 nan 0.000 0.451 272 P HA 0.000 nan 4.420 nan 0.000 0.216 272 P CA 0.000 62.942 63.100 -0.264 0.000 0.800 272 P CB 0.000 31.639 31.700 -0.102 0.000 0.726