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 1hzx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC XXXXXXXXGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLXXXX XXXXXXXXXX XXXQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 N N 0.430 119.119 118.700 -0.018 0.000 2.244 2 N HA 0.006 4.745 4.740 -0.003 0.000 0.183 2 N C 0.968 176.391 175.510 -0.144 0.000 1.016 2 N CA 1.310 54.312 53.050 -0.081 0.000 0.866 2 N CB 0.690 39.140 38.487 -0.062 0.000 0.980 2 N HN 0.830 nan 8.380 nan 0.000 0.430 3 G N -0.767 107.964 108.800 -0.115 0.000 2.828 3 G HA2 0.485 4.444 3.960 -0.003 0.000 0.244 3 G HA3 0.485 4.444 3.960 -0.003 0.000 0.244 3 G C -0.921 173.812 174.900 -0.278 0.000 1.365 3 G CA -0.145 44.722 45.100 -0.388 0.000 1.041 3 G HN 0.014 nan 8.290 nan 0.000 0.560 4 T N 0.479 114.777 114.554 -0.426 0.000 3.160 4 T HA 0.267 4.615 4.350 -0.003 0.000 0.344 4 T C -0.711 173.906 174.700 -0.139 0.000 0.981 4 T CA -0.429 61.592 62.100 -0.131 0.000 1.170 4 T CB 1.148 70.037 68.868 0.034 0.000 1.016 4 T HN 0.528 nan 8.240 nan 0.000 0.492 5 E N 2.163 122.339 120.200 -0.039 0.000 2.289 5 E HA 0.533 4.881 4.350 -0.003 0.000 0.278 5 E C 0.405 176.792 176.600 -0.354 0.000 1.032 5 E CA -0.362 56.029 56.400 -0.014 0.000 0.854 5 E CB 0.697 30.495 29.700 0.162 0.000 1.046 5 E HN 0.691 nan 8.360 nan 0.000 0.409 6 G N 3.253 111.512 108.800 -0.902 0.000 2.552 6 G HA2 0.328 4.286 3.960 -0.003 0.000 0.324 6 G HA3 0.328 4.286 3.960 -0.003 0.000 0.324 6 G C -2.002 172.536 174.900 -0.604 0.000 1.217 6 G CA -1.110 43.219 45.100 -1.286 0.000 0.989 6 G HN 0.536 nan 8.290 nan 0.000 0.490 7 P HA 0.049 nan 4.420 nan 0.000 0.257 7 P C 0.245 177.458 177.300 -0.145 0.000 1.281 7 P CA 0.545 63.535 63.100 -0.183 0.000 0.826 7 P CB 0.454 32.116 31.700 -0.063 0.000 1.237 8 N N -1.285 117.342 118.700 -0.122 0.000 2.104 8 N HA 0.087 4.825 4.740 -0.003 0.000 0.227 8 N C -0.087 175.633 175.510 0.350 0.000 1.321 8 N CA -0.126 53.008 53.050 0.140 0.000 0.877 8 N CB 0.867 39.546 38.487 0.319 0.000 1.117 8 N HN -0.024 nan 8.380 nan 0.000 0.486 9 F N -1.522 118.525 119.950 0.161 0.000 3.168 9 F HA 0.546 5.072 4.527 -0.003 0.000 0.330 9 F C -1.712 174.204 175.800 0.193 0.000 1.220 9 F CA -1.036 57.066 58.000 0.169 0.000 0.960 9 F CB 0.979 40.087 39.000 0.179 0.000 1.501 9 F HN -0.185 nan 8.300 nan 0.000 0.521 10 Y N 1.159 121.627 120.300 0.281 0.000 2.299 10 Y HA 0.521 5.069 4.550 -0.003 0.000 0.327 10 Y C -1.939 174.083 175.900 0.202 0.000 1.187 10 Y CA -1.027 57.161 58.100 0.147 0.000 1.378 10 Y CB 0.722 39.216 38.460 0.057 0.000 1.205 10 Y HN 0.606 nan 8.280 nan 0.000 0.441 11 V N 7.933 127.897 119.914 0.083 0.000 2.439 11 V HA 0.204 4.322 4.120 -0.003 0.000 0.271 11 V C -1.624 174.367 176.094 -0.171 0.000 1.040 11 V CA -1.173 61.153 62.300 0.042 0.000 1.002 11 V CB 1.015 32.944 31.823 0.176 0.000 1.000 11 V HN 0.603 nan 8.190 nan 0.000 0.477 12 P HA 0.078 nan 4.420 nan 0.000 0.249 12 P C -0.608 176.714 177.300 0.037 0.000 1.686 12 P CA 0.399 63.449 63.100 -0.083 0.000 0.873 12 P CB -0.240 31.556 31.700 0.160 0.000 1.828 13 F N -0.151 119.730 119.950 -0.115 0.000 2.620 13 F HA 0.545 5.071 4.527 -0.003 0.000 0.320 13 F C -0.369 175.397 175.800 -0.055 0.000 1.069 13 F CA -1.012 56.977 58.000 -0.018 0.000 0.953 13 F CB 2.235 41.316 39.000 0.136 0.000 1.322 13 F HN -0.318 nan 8.300 nan 0.000 0.479 14 S N 2.080 117.563 115.700 -0.362 0.000 2.451 14 S HA 0.283 4.751 4.470 -0.003 0.000 0.301 14 S C -0.399 174.199 174.600 -0.004 0.000 1.116 14 S CA -0.516 57.576 58.200 -0.181 0.000 1.093 14 S CB 0.619 63.659 63.200 -0.266 0.000 1.017 14 S HN 0.638 nan 8.310 nan 0.000 0.482 15 N N 3.169 121.886 118.700 0.029 0.000 2.575 15 N HA 0.174 4.912 4.740 -0.003 0.000 0.275 15 N C 0.772 176.285 175.510 0.004 0.000 1.202 15 N CA -0.041 53.033 53.050 0.041 0.000 0.945 15 N CB 0.017 38.525 38.487 0.036 0.000 1.247 15 N HN 0.657 nan 8.380 nan 0.000 0.510 16 K N -0.783 119.608 120.400 -0.014 0.000 2.487 16 K HA 0.033 4.351 4.320 -0.003 0.000 0.192 16 K C 0.488 177.082 176.600 -0.010 0.000 1.027 16 K CA 0.962 57.238 56.287 -0.018 0.000 1.054 16 K CB 0.189 32.669 32.500 -0.034 0.000 0.824 16 K HN 0.292 nan 8.250 nan 0.000 0.510 17 T N -4.805 109.750 114.554 0.001 0.000 3.091 17 T HA 0.228 4.576 4.350 -0.003 0.000 0.277 17 T C 1.196 175.882 174.700 -0.023 0.000 0.996 17 T CA 0.252 62.353 62.100 0.002 0.000 0.897 17 T CB 0.747 69.635 68.868 0.033 0.000 1.109 17 T HN 0.204 nan 8.240 nan 0.000 0.534 18 G N 1.098 109.878 108.800 -0.033 0.000 2.228 18 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.270 18 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.270 18 G C 1.022 175.845 174.900 -0.129 0.000 0.976 18 G CA 0.636 45.700 45.100 -0.060 0.000 0.636 18 G HN 0.861 nan 8.290 nan 0.000 0.542 19 V N 0.571 120.374 119.914 -0.184 0.000 2.970 19 V HA 0.193 4.311 4.120 -0.003 0.000 0.260 19 V C 1.608 177.215 176.094 -0.811 0.000 1.100 19 V CA 1.313 63.376 62.300 -0.396 0.000 1.122 19 V CB -0.018 31.582 31.823 -0.371 0.000 0.721 19 V HN 0.354 nan 8.190 nan 0.000 0.483 20 V N 2.564 122.152 119.914 -0.543 0.000 2.572 20 V HA 0.327 4.446 4.120 -0.003 0.000 0.291 20 V C 0.377 176.348 176.094 -0.205 0.000 1.039 20 V CA 0.261 62.285 62.300 -0.460 0.000 1.055 20 V CB 0.593 32.417 31.823 0.002 0.000 0.969 20 V HN 0.504 nan 8.190 nan 0.000 0.482 21 R N 2.561 123.017 120.500 -0.075 0.000 2.668 21 R HA 0.394 4.732 4.340 -0.003 0.000 0.272 21 R C -0.506 175.726 176.300 -0.113 0.000 1.019 21 R CA -0.722 55.349 56.100 -0.049 0.000 0.894 21 R CB 1.910 32.152 30.300 -0.096 0.000 1.228 21 R HN 0.660 nan 8.270 nan 0.000 0.460 22 S N 2.656 118.225 115.700 -0.218 0.000 2.642 22 S HA -0.011 4.457 4.470 -0.003 0.000 0.308 22 S C -1.277 173.057 174.600 -0.444 0.000 1.255 22 S CA -0.753 57.124 58.200 -0.540 0.000 1.057 22 S CB 0.455 63.519 63.200 -0.225 0.000 0.785 22 S HN 0.424 nan 8.310 nan 0.000 0.500 23 P HA 0.059 nan 4.420 nan 0.000 0.242 23 P C 0.358 177.526 177.300 -0.219 0.000 1.197 23 P CA 0.561 63.449 63.100 -0.352 0.000 0.765 23 P CB -0.050 31.416 31.700 -0.389 0.000 0.936 24 F N -0.074 119.872 119.950 -0.007 0.000 2.720 24 F HA 0.258 4.783 4.527 -0.003 0.000 0.301 24 F C 2.005 177.847 175.800 0.071 0.000 1.103 24 F CA 0.436 58.533 58.000 0.162 0.000 1.291 24 F CB 0.246 39.297 39.000 0.085 0.000 1.086 24 F HN -0.101 nan 8.300 nan 0.000 0.592 25 E N -0.523 119.624 120.200 -0.089 0.000 2.508 25 E HA 0.521 4.869 4.350 -0.003 0.000 0.217 25 E C 0.067 176.231 176.600 -0.727 0.000 0.896 25 E CA 0.077 56.312 56.400 -0.276 0.000 1.118 25 E CB 1.034 30.661 29.700 -0.122 0.000 1.133 25 E HN 0.085 nan 8.360 nan 0.000 0.526 26 A N 1.305 123.535 122.820 -0.982 0.000 2.594 26 A HA 0.490 4.809 4.320 -0.003 0.000 0.296 26 A C -2.911 174.220 177.584 -0.756 0.000 1.061 26 A CA -1.404 50.074 52.037 -0.931 0.000 0.689 26 A CB 0.805 19.547 19.000 -0.430 0.000 1.280 26 A HN -0.213 nan 8.150 nan 0.000 0.406 27 P HA 0.006 nan 4.420 nan 0.000 0.263 27 P C -0.209 176.685 177.300 -0.677 0.000 1.168 27 P CA 0.637 63.303 63.100 -0.724 0.000 0.759 27 P CB 0.434 31.550 31.700 -0.973 0.000 0.782 28 Q N 2.170 121.488 119.800 -0.802 0.000 2.242 28 Q HA 0.071 4.409 4.340 -0.003 0.000 0.246 28 Q C 0.317 175.874 176.000 -0.737 0.000 0.883 28 Q CA 0.001 55.323 55.803 -0.802 0.000 0.984 28 Q CB -0.092 28.376 28.738 -0.450 0.000 1.096 28 Q HN 0.548 nan 8.270 nan 0.000 0.452 29 Y N -0.262 119.700 120.300 -0.564 0.000 2.716 29 Y HA -0.183 4.365 4.550 -0.003 0.000 0.302 29 Y C 1.531 177.304 175.900 -0.213 0.000 1.160 29 Y CA 0.176 58.033 58.100 -0.405 0.000 1.362 29 Y CB -1.045 37.215 38.460 -0.334 0.000 0.988 29 Y HN 0.345 nan 8.280 nan 0.000 0.546 30 Y N -3.894 116.342 120.300 -0.106 0.000 2.478 30 Y HA 0.277 4.826 4.550 -0.003 0.000 0.261 30 Y C 1.459 177.121 175.900 -0.396 0.000 1.127 30 Y CA -0.189 57.776 58.100 -0.225 0.000 1.288 30 Y CB -0.861 37.410 38.460 -0.316 0.000 1.084 30 Y HN -0.009 nan 8.280 nan 0.000 0.530 31 L N 0.331 121.174 121.223 -0.634 0.000 2.162 31 L HA 0.325 4.663 4.340 -0.003 0.000 0.205 31 L C 1.275 178.100 176.870 -0.075 0.000 1.086 31 L CA 0.722 55.318 54.840 -0.407 0.000 0.778 31 L CB -0.273 41.577 42.059 -0.349 0.000 0.928 31 L HN 0.383 nan 8.230 nan 0.000 0.446 32 A N -1.215 121.608 122.820 0.005 0.000 2.583 32 A HA 0.590 4.909 4.320 -0.003 0.000 0.299 32 A C -1.173 176.449 177.584 0.064 0.000 1.258 32 A CA -0.651 51.396 52.037 0.016 0.000 0.682 32 A CB 0.893 19.820 19.000 -0.123 0.000 1.332 32 A HN -0.074 nan 8.150 nan 0.000 0.485 33 E N 0.095 120.248 120.200 -0.079 0.000 2.313 33 E HA 0.354 4.702 4.350 -0.003 0.000 0.272 33 E C -2.089 174.438 176.600 -0.122 0.000 1.038 33 E CA -2.127 54.214 56.400 -0.098 0.000 0.863 33 E CB 0.404 30.043 29.700 -0.102 0.000 1.060 33 E HN 0.197 nan 8.360 nan 0.000 0.402 34 P HA -0.134 nan 4.420 nan 0.000 0.223 34 P C 1.068 178.298 177.300 -0.116 0.000 1.144 34 P CA 1.134 63.969 63.100 -0.442 0.000 0.783 34 P CB 0.023 31.368 31.700 -0.593 0.000 0.771 35 W N -0.648 120.612 121.300 -0.067 0.000 2.576 35 W HA 0.065 4.723 4.660 -0.003 0.000 0.275 35 W C 1.241 177.749 176.519 -0.018 0.000 1.241 35 W CA 0.318 57.634 57.345 -0.048 0.000 1.328 35 W CB -1.178 28.248 29.460 -0.056 0.000 1.092 35 W HN 0.007 nan 8.180 nan 0.000 0.586 36 Q N 0.386 119.638 119.800 -0.915 0.000 2.124 36 Q HA -0.150 4.189 4.340 -0.003 0.000 0.202 36 Q C 2.073 177.797 176.000 -0.461 0.000 0.977 36 Q CA 1.892 57.110 55.803 -0.974 0.000 0.850 36 Q CB -0.592 27.455 28.738 -1.153 0.000 0.901 36 Q HN 0.222 nan 8.270 nan 0.000 0.429 37 F N 0.389 120.142 119.950 -0.327 0.000 2.146 37 F HA -0.151 4.374 4.527 -0.003 0.000 0.298 37 F C 2.538 178.258 175.800 -0.134 0.000 1.096 37 F CA 1.079 58.967 58.000 -0.186 0.000 1.275 37 F CB -0.199 38.787 39.000 -0.024 0.000 1.008 37 F HN -0.078 nan 8.300 nan 0.000 0.480 38 S N -0.358 115.400 115.700 0.097 0.000 2.383 38 S HA -0.201 4.268 4.470 -0.003 0.000 0.227 38 S C 1.973 176.602 174.600 0.048 0.000 1.026 38 S CA 1.024 59.257 58.200 0.055 0.000 0.981 38 S CB -0.309 62.927 63.200 0.059 0.000 0.818 38 S HN 0.201 nan 8.310 nan 0.000 0.472 39 M N 1.629 121.258 119.600 0.049 0.000 2.065 39 M HA -0.013 4.465 4.480 -0.003 0.000 0.259 39 M C 1.763 178.062 176.300 -0.002 0.000 1.069 39 M CA 1.472 56.804 55.300 0.053 0.000 1.110 39 M CB -0.800 31.831 32.600 0.052 0.000 1.328 39 M HN 0.243 nan 8.290 nan 0.000 0.405 40 L N -0.915 120.224 121.223 -0.139 0.000 1.990 40 L HA -0.264 4.074 4.340 -0.003 0.000 0.213 40 L C 2.478 179.400 176.870 0.086 0.000 1.072 40 L CA 1.547 56.279 54.840 -0.180 0.000 0.755 40 L CB -1.096 40.673 42.059 -0.483 0.000 0.889 40 L HN 0.404 nan 8.230 nan 0.000 0.432 41 A N -0.248 122.605 122.820 0.054 0.000 1.917 41 A HA -0.254 4.065 4.320 -0.003 0.000 0.219 41 A C 2.494 180.166 177.584 0.147 0.000 1.182 41 A CA 2.063 54.155 52.037 0.091 0.000 0.633 41 A CB -0.851 18.159 19.000 0.017 0.000 0.819 41 A HN 0.465 nan 8.150 nan 0.000 0.448 42 A N -1.081 121.818 122.820 0.131 0.000 1.841 42 A HA -0.133 4.185 4.320 -0.003 0.000 0.216 42 A C 2.143 179.889 177.584 0.269 0.000 1.199 42 A CA 1.835 53.974 52.037 0.170 0.000 0.621 42 A CB -1.168 17.910 19.000 0.130 0.000 0.835 42 A HN 0.867 nan 8.150 nan 0.000 0.445 43 Y N 0.039 120.397 120.300 0.097 0.000 2.040 43 Y HA -0.330 4.218 4.550 -0.003 0.000 0.275 43 Y C 2.339 178.284 175.900 0.075 0.000 1.171 43 Y CA 2.575 60.724 58.100 0.083 0.000 1.123 43 Y CB -0.411 38.080 38.460 0.052 0.000 0.963 43 Y HN 0.248 nan 8.280 nan 0.000 0.493 44 M N -0.507 119.109 119.600 0.027 0.000 2.082 44 M HA -0.229 4.250 4.480 -0.003 0.000 0.258 44 M C 2.249 178.489 176.300 -0.099 0.000 1.069 44 M CA 1.686 56.878 55.300 -0.179 0.000 1.102 44 M CB -1.872 30.738 32.600 0.017 0.000 1.336 44 M HN 0.531 nan 8.290 nan 0.000 0.404 45 F N 1.031 120.950 119.950 -0.052 0.000 2.069 45 F HA -0.235 4.290 4.527 -0.003 0.000 0.298 45 F C 2.099 177.875 175.800 -0.040 0.000 1.113 45 F CA 1.664 59.653 58.000 -0.019 0.000 1.214 45 F CB -0.539 38.471 39.000 0.017 0.000 0.978 45 F HN 0.040 nan 8.300 nan 0.000 0.474 46 L N -0.205 120.990 121.223 -0.047 0.000 2.042 46 L HA -0.274 4.064 4.340 -0.003 0.000 0.210 46 L C 2.618 179.354 176.870 -0.224 0.000 1.076 46 L CA 1.292 56.050 54.840 -0.136 0.000 0.749 46 L CB -0.816 41.259 42.059 0.027 0.000 0.893 46 L HN 0.273 nan 8.230 nan 0.000 0.432 47 L N -0.452 120.606 121.223 -0.275 0.000 2.012 47 L HA -0.268 4.071 4.340 -0.003 0.000 0.210 47 L C 2.500 179.312 176.870 -0.097 0.000 1.073 47 L CA 1.537 56.242 54.840 -0.225 0.000 0.748 47 L CB -0.352 41.464 42.059 -0.405 0.000 0.891 47 L HN 0.255 nan 8.230 nan 0.000 0.431 48 I N -1.114 119.372 120.570 -0.140 0.000 2.179 48 I HA -0.316 3.852 4.170 -0.003 0.000 0.242 48 I C 2.481 178.465 176.117 -0.222 0.000 1.088 48 I CA 1.013 62.216 61.300 -0.163 0.000 1.357 48 I CB -0.263 37.607 38.000 -0.217 0.000 1.051 48 I HN 0.288 nan 8.210 nan 0.000 0.409 49 M N -0.195 119.187 119.600 -0.363 0.000 2.435 49 M HA -0.155 4.324 4.480 -0.003 0.000 0.262 49 M C 2.105 178.329 176.300 -0.128 0.000 1.065 49 M CA 1.700 56.815 55.300 -0.307 0.000 1.076 49 M CB -0.833 31.454 32.600 -0.521 0.000 1.403 49 M HN 0.313 nan 8.290 nan 0.000 0.454 50 L N -1.743 119.416 121.223 -0.106 0.000 2.515 50 L HA 0.251 4.589 4.340 -0.003 0.000 0.202 50 L C 2.222 179.070 176.870 -0.037 0.000 1.056 50 L CA 0.579 55.385 54.840 -0.058 0.000 0.847 50 L CB -0.673 41.358 42.059 -0.048 0.000 1.131 50 L HN 0.237 nan 8.230 nan 0.000 0.484 51 G N -0.100 108.678 108.800 -0.036 0.000 2.485 51 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.221 51 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.221 51 G C 1.383 176.283 174.900 0.000 0.000 1.115 51 G CA 1.160 46.236 45.100 -0.039 0.000 0.751 51 G HN 0.372 nan 8.290 nan 0.000 0.567 52 F N 3.120 122.974 119.950 -0.159 0.000 2.037 52 F HA 0.057 4.582 4.527 -0.003 0.000 0.291 52 F C 0.211 176.030 175.800 0.032 0.000 1.137 52 F CA 0.809 58.745 58.000 -0.107 0.000 1.178 52 F CB -1.213 37.678 39.000 -0.181 0.000 0.995 52 F HN 0.075 nan 8.300 nan 0.000 0.472 53 P HA -0.240 nan 4.420 nan 0.000 0.214 53 P C 2.283 179.471 177.300 -0.186 0.000 1.163 53 P CA 2.445 65.253 63.100 -0.486 0.000 0.889 53 P CB -0.287 31.253 31.700 -0.267 0.000 0.790 54 I N -0.121 120.396 120.570 -0.088 0.000 2.163 54 I HA -0.250 3.918 4.170 -0.003 0.000 0.243 54 I C 2.425 178.555 176.117 0.022 0.000 1.085 54 I CA 1.604 62.895 61.300 -0.014 0.000 1.347 54 I CB -0.863 37.138 38.000 0.001 0.000 1.044 54 I HN -0.018 nan 8.210 nan 0.000 0.408 55 N N 0.344 119.056 118.700 0.019 0.000 2.270 55 N HA -0.158 4.580 4.740 -0.003 0.000 0.181 55 N C 1.802 177.359 175.510 0.078 0.000 1.016 55 N CA 1.215 54.293 53.050 0.046 0.000 0.870 55 N CB -0.198 38.314 38.487 0.043 0.000 0.979 55 N HN 0.271 nan 8.380 nan 0.000 0.431 56 F N 1.905 121.810 119.950 -0.075 0.000 2.128 56 F HA 0.030 4.555 4.527 -0.003 0.000 0.295 56 F C 2.299 178.097 175.800 -0.004 0.000 1.100 56 F CA 0.546 58.512 58.000 -0.057 0.000 1.260 56 F CB -0.464 38.379 39.000 -0.262 0.000 1.009 56 F HN -0.099 nan 8.300 nan 0.000 0.476 57 L N -0.244 120.997 121.223 0.029 0.000 1.990 57 L HA -0.308 4.031 4.340 -0.003 0.000 0.213 57 L C 2.268 179.168 176.870 0.051 0.000 1.072 57 L CA 2.311 57.154 54.840 0.004 0.000 0.755 57 L CB -0.884 41.183 42.059 0.013 0.000 0.889 57 L HN 0.206 nan 8.230 nan 0.000 0.432 58 T N 0.404 115.043 114.554 0.140 0.000 2.665 58 T HA -0.305 4.044 4.350 -0.003 0.000 0.268 58 T C 1.711 176.525 174.700 0.191 0.000 1.035 58 T CA 1.964 64.262 62.100 0.330 0.000 1.151 58 T CB -0.493 68.506 68.868 0.218 0.000 0.862 58 T HN 0.361 nan 8.240 nan 0.000 0.438 59 L N -0.261 120.955 121.223 -0.012 0.000 1.970 59 L HA -0.145 4.193 4.340 -0.003 0.000 0.212 59 L C 2.316 179.118 176.870 -0.113 0.000 1.071 59 L CA 1.769 56.544 54.840 -0.108 0.000 0.751 59 L CB -0.596 41.312 42.059 -0.253 0.000 0.889 59 L HN 0.236 nan 8.230 nan 0.000 0.432 60 Y N -0.665 119.400 120.300 -0.391 0.000 2.165 60 Y HA -0.274 4.274 4.550 -0.003 0.000 0.286 60 Y C 2.228 178.079 175.900 -0.081 0.000 1.155 60 Y CA 2.056 59.984 58.100 -0.285 0.000 1.164 60 Y CB -0.433 37.820 38.460 -0.345 0.000 0.978 60 Y HN 0.078 nan 8.280 nan 0.000 0.513 61 V N -0.722 119.331 119.914 0.231 0.000 2.223 61 V HA -0.346 3.772 4.120 -0.003 0.000 0.244 61 V C 2.289 178.506 176.094 0.205 0.000 1.045 61 V CA 2.513 64.943 62.300 0.216 0.000 1.000 61 V CB -1.200 30.633 31.823 0.017 0.000 0.635 61 V HN 0.442 nan 8.190 nan 0.000 0.445 62 T N -0.209 114.501 114.554 0.261 0.000 2.653 62 T HA -0.281 4.068 4.350 -0.003 0.000 0.267 62 T C 1.825 176.552 174.700 0.045 0.000 1.037 62 T CA 2.159 64.375 62.100 0.193 0.000 1.159 62 T CB -0.479 68.460 68.868 0.119 0.000 0.859 62 T HN 0.313 nan 8.240 nan 0.000 0.449 63 V N 0.618 120.507 119.914 -0.041 0.000 2.407 63 V HA -0.062 4.056 4.120 -0.003 0.000 0.245 63 V C 2.429 178.444 176.094 -0.132 0.000 1.041 63 V CA 1.963 64.196 62.300 -0.111 0.000 1.040 63 V CB -0.467 31.258 31.823 -0.163 0.000 0.671 63 V HN 0.494 nan 8.190 nan 0.000 0.455 64 Q N -0.787 118.903 119.800 -0.182 0.000 2.291 64 Q HA -0.149 4.189 4.340 -0.003 0.000 0.206 64 Q C 0.222 176.089 176.000 -0.223 0.000 0.976 64 Q CA 0.911 56.568 55.803 -0.243 0.000 0.875 64 Q CB -0.076 28.485 28.738 -0.296 0.000 0.927 64 Q HN 0.726 nan 8.270 nan 0.000 0.450 65 H N 0.810 119.838 119.070 -0.069 0.000 2.641 65 H HA 0.055 4.609 4.556 -0.003 0.000 0.295 65 H C 0.586 175.895 175.328 -0.030 0.000 1.070 65 H CA -0.280 55.745 56.048 -0.039 0.000 1.257 65 H CB 1.565 31.313 29.762 -0.023 0.000 1.393 65 H HN 0.160 nan 8.280 nan 0.000 0.464 66 K N 2.637 123.045 120.400 0.014 0.000 2.173 66 K HA -0.258 4.060 4.320 -0.003 0.000 0.207 66 K C 1.303 177.931 176.600 0.048 0.000 1.046 66 K CA 1.512 57.807 56.287 0.014 0.000 0.929 66 K CB -0.242 32.253 32.500 -0.008 0.000 0.720 66 K HN 0.463 nan 8.250 nan 0.000 0.453 67 K N 0.708 121.159 120.400 0.086 0.000 2.505 67 K HA 0.134 4.453 4.320 -0.003 0.000 0.192 67 K C -0.098 176.551 176.600 0.082 0.000 1.025 67 K CA 0.296 56.631 56.287 0.079 0.000 1.086 67 K CB 0.047 32.596 32.500 0.082 0.000 0.840 67 K HN 0.089 nan 8.250 nan 0.000 0.514 68 L N 2.030 123.305 121.223 0.086 0.000 2.599 68 L HA 0.383 4.721 4.340 -0.003 0.000 0.241 68 L C -0.132 176.749 176.870 0.019 0.000 1.207 68 L CA -0.623 54.269 54.840 0.086 0.000 0.987 68 L CB 0.626 42.769 42.059 0.140 0.000 1.318 68 L HN 0.077 nan 8.230 nan 0.000 0.458 69 R N -0.640 119.886 120.500 0.044 0.000 2.600 69 R HA 0.137 4.475 4.340 -0.003 0.000 0.392 69 R C 0.717 177.150 176.300 0.222 0.000 1.032 69 R CA -0.270 55.864 56.100 0.055 0.000 1.139 69 R CB -0.133 30.248 30.300 0.136 0.000 1.400 69 R HN 0.413 nan 8.270 nan 0.000 0.566 70 T N -1.407 113.238 114.554 0.152 0.000 2.855 70 T HA 0.131 4.479 4.350 -0.003 0.000 0.314 70 T C -1.509 173.320 174.700 0.214 0.000 1.077 70 T CA -1.066 61.124 62.100 0.149 0.000 1.095 70 T CB 1.377 70.305 68.868 0.100 0.000 0.987 70 T HN -0.138 nan 8.240 nan 0.000 0.546 71 P HA -0.147 nan 4.420 nan 0.000 0.214 71 P C 1.819 179.204 177.300 0.140 0.000 1.169 71 P CA 0.734 63.920 63.100 0.143 0.000 0.908 71 P CB -0.151 31.582 31.700 0.055 0.000 0.791 72 L N -0.180 121.086 121.223 0.071 0.000 2.010 72 L HA -0.287 4.052 4.340 -0.003 0.000 0.219 72 L C 1.670 178.504 176.870 -0.061 0.000 1.077 72 L CA 2.165 57.006 54.840 0.001 0.000 0.773 72 L CB -1.693 40.378 42.059 0.019 0.000 0.892 72 L HN -0.074 nan 8.230 nan 0.000 0.436 73 N N -1.740 116.969 118.700 0.014 0.000 2.104 73 N HA -0.229 4.509 4.740 -0.003 0.000 0.190 73 N C 1.729 177.188 175.510 -0.086 0.000 1.024 73 N CA 1.877 54.910 53.050 -0.028 0.000 0.853 73 N CB -0.648 37.862 38.487 0.038 0.000 1.008 73 N HN 0.460 nan 8.380 nan 0.000 0.424 74 Y N 1.106 121.391 120.300 -0.025 0.000 2.114 74 Y HA -0.129 4.419 4.550 -0.003 0.000 0.284 74 Y C 2.166 178.052 175.900 -0.024 0.000 1.143 74 Y CA 1.017 59.115 58.100 -0.004 0.000 1.135 74 Y CB -0.294 38.179 38.460 0.021 0.000 0.980 74 Y HN 0.002 nan 8.280 nan 0.000 0.499 75 I N -0.268 120.381 120.570 0.132 0.000 2.118 75 I HA -0.341 3.827 4.170 -0.003 0.000 0.241 75 I C 2.347 178.423 176.117 -0.069 0.000 1.070 75 I CA 1.721 63.044 61.300 0.039 0.000 1.327 75 I CB -1.559 36.432 38.000 -0.015 0.000 1.034 75 I HN 0.265 nan 8.210 nan 0.000 0.405 76 L N -0.122 120.961 121.223 -0.233 0.000 2.131 76 L HA -0.219 4.120 4.340 -0.003 0.000 0.210 76 L C 2.512 179.245 176.870 -0.228 0.000 1.092 76 L CA 0.844 55.450 54.840 -0.391 0.000 0.759 76 L CB -0.568 40.909 42.059 -0.970 0.000 0.903 76 L HN 0.246 nan 8.230 nan 0.000 0.435 77 L N -0.148 120.991 121.223 -0.140 0.000 2.046 77 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 77 L C 2.186 179.070 176.870 0.022 0.000 1.077 77 L CA 1.755 56.560 54.840 -0.059 0.000 0.747 77 L CB -0.899 41.116 42.059 -0.072 0.000 0.896 77 L HN 0.267 nan 8.230 nan 0.000 0.432 78 N N -0.186 118.557 118.700 0.072 0.000 2.007 78 N HA -0.217 4.522 4.740 -0.003 0.000 0.197 78 N C 1.771 177.353 175.510 0.120 0.000 1.050 78 N CA 2.176 55.332 53.050 0.177 0.000 0.856 78 N CB -0.467 38.140 38.487 0.200 0.000 1.050 78 N HN 0.268 nan 8.380 nan 0.000 0.423 79 L N 0.914 122.145 121.223 0.013 0.000 2.021 79 L HA -0.169 4.169 4.340 -0.003 0.000 0.215 79 L C 2.448 179.309 176.870 -0.016 0.000 1.074 79 L CA 1.994 56.812 54.840 -0.037 0.000 0.760 79 L CB -2.062 39.927 42.059 -0.118 0.000 0.889 79 L HN 0.296 nan 8.230 nan 0.000 0.433 80 A N -0.656 122.152 122.820 -0.021 0.000 1.917 80 A HA -0.187 4.132 4.320 -0.003 0.000 0.219 80 A C 2.478 180.097 177.584 0.059 0.000 1.182 80 A CA 2.204 54.243 52.037 0.002 0.000 0.633 80 A CB -0.826 18.173 19.000 -0.002 0.000 0.819 80 A HN 0.252 nan 8.150 nan 0.000 0.448 81 V N -0.323 119.662 119.914 0.118 0.000 2.244 81 V HA -0.208 3.910 4.120 -0.003 0.000 0.244 81 V C 3.071 179.349 176.094 0.307 0.000 1.042 81 V CA 1.936 64.353 62.300 0.195 0.000 1.006 81 V CB -1.428 30.590 31.823 0.324 0.000 0.641 81 V HN 0.622 nan 8.190 nan 0.000 0.446 82 A N -0.093 122.937 122.820 0.351 0.000 1.986 82 A HA -0.311 4.007 4.320 -0.003 0.000 0.220 82 A C 1.933 179.601 177.584 0.140 0.000 1.171 82 A CA 2.339 54.543 52.037 0.278 0.000 0.640 82 A CB -0.719 18.265 19.000 -0.027 0.000 0.811 82 A HN 0.574 nan 8.150 nan 0.000 0.451 83 D N -0.145 120.274 120.400 0.032 0.000 2.097 83 D HA -0.092 4.547 4.640 -0.003 0.000 0.197 83 D C 1.915 178.154 176.300 -0.102 0.000 0.984 83 D CA 1.043 54.993 54.000 -0.083 0.000 0.826 83 D CB -0.355 40.389 40.800 -0.092 0.000 0.973 83 D HN 0.450 nan 8.370 nan 0.000 0.460 84 L N -0.355 120.865 121.223 -0.004 0.000 2.079 84 L HA -0.179 4.160 4.340 -0.003 0.000 0.210 84 L C 2.282 179.140 176.870 -0.020 0.000 1.081 84 L CA 0.725 55.584 54.840 0.030 0.000 0.752 84 L CB -0.346 41.786 42.059 0.121 0.000 0.896 84 L HN -0.013 nan 8.230 nan 0.000 0.433 85 F N -0.250 119.714 119.950 0.024 0.000 2.102 85 F HA -0.242 4.283 4.527 -0.003 0.000 0.298 85 F C 2.542 178.137 175.800 -0.341 0.000 1.105 85 F CA 1.516 59.458 58.000 -0.096 0.000 1.239 85 F CB -0.549 38.512 39.000 0.103 0.000 0.991 85 F HN -0.040 nan 8.300 nan 0.000 0.474 86 M N -0.569 118.969 119.600 -0.104 0.000 2.110 86 M HA -0.276 4.202 4.480 -0.003 0.000 0.257 86 M C 2.197 178.111 176.300 -0.644 0.000 1.071 86 M CA 1.811 56.883 55.300 -0.381 0.000 1.096 86 M CB -1.019 31.209 32.600 -0.621 0.000 1.300 86 M HN -0.032 nan 8.290 nan 0.000 0.411 87 V N 0.142 119.599 119.914 -0.762 0.000 2.231 87 V HA -0.307 3.811 4.120 -0.003 0.000 0.250 87 V C 2.096 177.864 176.094 -0.544 0.000 1.058 87 V CA 2.302 64.187 62.300 -0.692 0.000 1.022 87 V CB -0.793 30.624 31.823 -0.678 0.000 0.640 87 V HN 0.283 nan 8.190 nan 0.000 0.445 88 F N 0.539 120.323 119.950 -0.276 0.000 2.147 88 F HA 0.180 4.705 4.527 -0.003 0.000 0.291 88 F C 2.449 178.073 175.800 -0.294 0.000 1.093 88 F CA 1.214 59.054 58.000 -0.267 0.000 1.263 88 F CB -1.513 37.306 39.000 -0.302 0.000 1.036 88 F HN 0.158 nan 8.300 nan 0.000 0.481 89 G N -0.143 108.437 108.800 -0.366 0.000 2.586 89 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.218 89 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.218 89 G C 1.917 176.748 174.900 -0.115 0.000 1.216 89 G CA 1.238 45.878 45.100 -0.766 0.000 0.786 89 G HN 0.530 nan 8.290 nan 0.000 0.583 90 G N -0.932 107.883 108.800 0.025 0.000 2.641 90 G HA2 0.168 4.127 3.960 -0.003 0.000 0.207 90 G HA3 0.168 4.127 3.960 -0.003 0.000 0.207 90 G C 1.533 176.616 174.900 0.305 0.000 1.137 90 G CA 0.289 45.551 45.100 0.271 0.000 0.824 90 G HN 0.208 nan 8.290 nan 0.000 0.547 91 F N 2.526 122.444 119.950 -0.053 0.000 2.192 91 F HA -0.082 4.443 4.527 -0.003 0.000 0.301 91 F C 2.913 178.686 175.800 -0.045 0.000 1.079 91 F CA 1.360 59.309 58.000 -0.085 0.000 1.303 91 F CB -0.978 37.918 39.000 -0.173 0.000 1.024 91 F HN 0.060 nan 8.300 nan 0.000 0.494 92 T N -1.152 113.481 114.554 0.133 0.000 2.737 92 T HA -0.145 4.204 4.350 -0.003 0.000 0.265 92 T C 2.011 176.786 174.700 0.125 0.000 1.038 92 T CA 1.999 64.135 62.100 0.060 0.000 1.144 92 T CB -0.510 68.344 68.868 -0.023 0.000 0.866 92 T HN 0.227 nan 8.240 nan 0.000 0.434 93 T N 1.339 115.993 114.554 0.165 0.000 2.821 93 T HA -0.116 4.232 4.350 -0.003 0.000 0.267 93 T C 2.304 177.155 174.700 0.252 0.000 1.046 93 T CA 1.708 63.975 62.100 0.279 0.000 1.139 93 T CB -0.641 68.425 68.868 0.332 0.000 0.871 93 T HN 0.516 nan 8.240 nan 0.000 0.454 94 T N 1.763 116.427 114.554 0.183 0.000 2.821 94 T HA -0.065 4.283 4.350 -0.003 0.000 0.267 94 T C 1.995 176.767 174.700 0.121 0.000 1.046 94 T CA 1.027 63.185 62.100 0.097 0.000 1.139 94 T CB -0.444 68.417 68.868 -0.011 0.000 0.871 94 T HN 0.205 nan 8.240 nan 0.000 0.454 95 L N -0.112 121.205 121.223 0.156 0.000 2.017 95 L HA 0.045 4.384 4.340 -0.003 0.000 0.208 95 L C 2.130 179.127 176.870 0.211 0.000 1.073 95 L CA 1.908 56.865 54.840 0.196 0.000 0.745 95 L CB -1.262 40.946 42.059 0.248 0.000 0.894 95 L HN 0.271 nan 8.230 nan 0.000 0.432 96 Y N 0.436 120.764 120.300 0.046 0.000 2.200 96 Y HA -0.174 4.374 4.550 -0.003 0.000 0.290 96 Y C 2.680 178.504 175.900 -0.126 0.000 1.137 96 Y CA 1.819 59.922 58.100 0.006 0.000 1.163 96 Y CB -1.071 37.533 38.460 0.240 0.000 0.988 96 Y HN 0.228 nan 8.280 nan 0.000 0.518 97 T N -0.876 113.651 114.554 -0.045 0.000 2.684 97 T HA -0.211 4.137 4.350 -0.003 0.000 0.267 97 T C 2.222 176.788 174.700 -0.225 0.000 1.036 97 T CA 1.829 63.716 62.100 -0.355 0.000 1.148 97 T CB -0.465 67.943 68.868 -0.768 0.000 0.863 97 T HN 0.264 nan 8.240 nan 0.000 0.436 98 S N 1.221 116.874 115.700 -0.078 0.000 2.356 98 S HA 0.009 4.477 4.470 -0.003 0.000 0.223 98 S C 2.049 176.642 174.600 -0.012 0.000 1.032 98 S CA 0.900 59.123 58.200 0.038 0.000 1.005 98 S CB -0.517 62.716 63.200 0.056 0.000 0.867 98 S HN 0.352 nan 8.310 nan 0.000 0.449 99 L N 0.587 121.682 121.223 -0.212 0.000 2.079 99 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 99 L C 2.290 178.894 176.870 -0.442 0.000 1.081 99 L CA 1.232 55.834 54.840 -0.396 0.000 0.752 99 L CB -0.528 41.090 42.059 -0.735 0.000 0.896 99 L HN 0.408 nan 8.230 nan 0.000 0.433 100 H N -0.929 117.983 119.070 -0.263 0.000 2.562 100 H HA 0.151 4.705 4.556 -0.003 0.000 0.267 100 H C 1.743 176.925 175.328 -0.243 0.000 0.959 100 H CA 0.859 56.743 56.048 -0.274 0.000 1.204 100 H CB 0.575 30.036 29.762 -0.501 0.000 1.430 100 H HN 0.409 nan 8.280 nan 0.000 0.545 101 G N 0.443 109.149 108.800 -0.157 0.000 2.157 101 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.248 101 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.248 101 G C -0.165 174.624 174.900 -0.186 0.000 0.979 101 G CA 0.551 45.397 45.100 -0.423 0.000 0.650 101 G HN 0.608 nan 8.290 nan 0.000 0.529 102 Y N -3.992 116.160 120.300 -0.247 0.000 2.810 102 Y HA 0.603 5.152 4.550 -0.003 0.000 0.355 102 Y C -0.815 174.943 175.900 -0.236 0.000 1.211 102 Y CA -2.928 55.038 58.100 -0.224 0.000 1.112 102 Y CB 0.107 38.422 38.460 -0.241 0.000 1.383 102 Y HN 0.090 nan 8.280 nan 0.000 0.458 103 F N 2.602 122.454 119.950 -0.163 0.000 2.685 103 F HA 0.210 4.735 4.527 -0.003 0.000 0.349 103 F C 1.564 177.255 175.800 -0.182 0.000 1.294 103 F CA 0.402 58.321 58.000 -0.136 0.000 1.201 103 F CB 0.698 39.679 39.000 -0.032 0.000 1.615 103 F HN 0.607 nan 8.300 nan 0.000 0.674 104 V N 3.426 122.901 119.914 -0.732 0.000 2.469 104 V HA -0.287 3.831 4.120 -0.003 0.000 0.251 104 V C 1.692 177.665 176.094 -0.202 0.000 1.064 104 V CA 2.024 63.929 62.300 -0.659 0.000 1.066 104 V CB -0.486 30.731 31.823 -1.009 0.000 0.667 104 V HN 0.493 nan 8.190 nan 0.000 0.461 105 F N 1.534 121.589 119.950 0.175 0.000 2.725 105 F HA 0.540 5.066 4.527 -0.003 0.000 0.303 105 F C 1.540 177.521 175.800 0.302 0.000 1.167 105 F CA 0.228 58.366 58.000 0.230 0.000 1.403 105 F CB -0.952 38.188 39.000 0.232 0.000 1.077 105 F HN 0.371 nan 8.300 nan 0.000 0.537 106 G N 1.742 110.858 108.800 0.525 0.000 2.641 106 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.254 106 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.254 106 G C -1.414 173.808 174.900 0.536 0.000 1.315 106 G CA -0.178 45.234 45.100 0.521 0.000 0.907 106 G HN 0.166 nan 8.290 nan 0.000 0.572 107 P HA -0.056 nan 4.420 nan 0.000 0.222 107 P C 1.641 179.019 177.300 0.131 0.000 1.147 107 P CA 2.291 65.408 63.100 0.028 0.000 0.790 107 P CB -0.210 31.318 31.700 -0.287 0.000 0.780 108 T N -0.298 114.351 114.554 0.158 0.000 2.812 108 T HA -0.036 4.312 4.350 -0.003 0.000 0.264 108 T C 2.185 177.014 174.700 0.215 0.000 1.042 108 T CA 1.709 63.898 62.100 0.147 0.000 1.140 108 T CB -1.096 67.853 68.868 0.134 0.000 0.870 108 T HN 0.176 nan 8.240 nan 0.000 0.445 109 G N 0.290 109.308 108.800 0.364 0.000 2.446 109 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.217 109 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.217 109 G C 1.989 177.158 174.900 0.449 0.000 1.168 109 G CA 1.028 46.443 45.100 0.525 0.000 0.771 109 G HN 0.577 nan 8.290 nan 0.000 0.551 110 c N 0.633 119.290 118.600 0.094 0.000 2.413 110 c HA -0.049 4.520 4.570 -0.003 0.000 0.277 110 c C 2.717 176.769 174.090 -0.064 0.000 1.265 110 c CA 1.303 57.369 56.329 -0.439 0.000 1.752 110 c CB -1.197 41.092 42.510 -0.368 0.000 1.998 110 c HN 0.421 nan 8.230 nan 0.000 0.489 111 N N 0.453 119.176 118.700 0.039 0.000 2.173 111 N HA -0.001 4.738 4.740 -0.003 0.000 0.184 111 N C 1.771 177.265 175.510 -0.028 0.000 1.025 111 N CA 1.314 54.352 53.050 -0.019 0.000 0.852 111 N CB -0.455 38.050 38.487 0.030 0.000 0.998 111 N HN 0.522 nan 8.380 nan 0.000 0.427 112 L N 1.342 122.649 121.223 0.141 0.000 2.017 112 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 112 L C 2.529 179.597 176.870 0.330 0.000 1.073 112 L CA 1.123 56.151 54.840 0.314 0.000 0.745 112 L CB -0.404 41.864 42.059 0.348 0.000 0.894 112 L HN 0.114 nan 8.230 nan 0.000 0.432 113 E N 0.520 120.887 120.200 0.278 0.000 2.058 113 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 113 E C 2.064 178.738 176.600 0.123 0.000 0.997 113 E CA 1.683 58.252 56.400 0.281 0.000 0.801 113 E CB -0.221 29.758 29.700 0.465 0.000 0.746 113 E HN 0.456 nan 8.360 nan 0.000 0.450 114 G N -0.066 108.685 108.800 -0.081 0.000 2.396 114 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.214 114 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.214 114 G C 1.526 176.065 174.900 -0.603 0.000 1.166 114 G CA 0.463 45.367 45.100 -0.327 0.000 0.793 114 G HN 0.294 nan 8.290 nan 0.000 0.533 115 F N 1.450 120.812 119.950 -0.981 0.000 2.026 115 F HA -0.011 4.514 4.527 -0.003 0.000 0.296 115 F C 2.300 177.884 175.800 -0.360 0.000 1.133 115 F CA 1.148 58.722 58.000 -0.710 0.000 1.188 115 F CB -0.698 37.924 39.000 -0.630 0.000 0.968 115 F HN 0.109 nan 8.300 nan 0.000 0.476 116 F N 0.593 120.355 119.950 -0.313 0.000 2.250 116 F HA -0.146 4.380 4.527 -0.003 0.000 0.301 116 F C 2.524 178.163 175.800 -0.268 0.000 1.077 116 F CA 1.238 59.022 58.000 -0.359 0.000 1.348 116 F CB -1.435 37.518 39.000 -0.079 0.000 1.040 116 F HN 0.122 nan 8.300 nan 0.000 0.509 117 A N -0.668 122.162 122.820 0.017 0.000 1.897 117 A HA -0.119 4.200 4.320 -0.003 0.000 0.215 117 A C 2.249 179.831 177.584 -0.003 0.000 1.181 117 A CA 2.032 54.110 52.037 0.068 0.000 0.620 117 A CB -1.144 17.931 19.000 0.124 0.000 0.821 117 A HN 0.329 nan 8.150 nan 0.000 0.443 118 T N 0.371 114.870 114.554 -0.091 0.000 2.812 118 T HA -0.034 4.314 4.350 -0.003 0.000 0.264 118 T C 1.854 176.394 174.700 -0.266 0.000 1.042 118 T CA 1.013 63.038 62.100 -0.126 0.000 1.140 118 T CB -0.275 68.628 68.868 0.057 0.000 0.870 118 T HN 0.258 nan 8.240 nan 0.000 0.445 119 L N 1.455 122.406 121.223 -0.453 0.000 2.046 119 L HA -0.038 4.301 4.340 -0.003 0.000 0.208 119 L C 2.530 179.155 176.870 -0.409 0.000 1.077 119 L CA 2.145 56.635 54.840 -0.584 0.000 0.747 119 L CB -1.460 39.974 42.059 -1.042 0.000 0.896 119 L HN 0.385 nan 8.230 nan 0.000 0.432 120 G N -0.946 107.697 108.800 -0.262 0.000 2.404 120 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.215 120 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.215 120 G C 1.523 176.364 174.900 -0.098 0.000 1.174 120 G CA 0.611 45.619 45.100 -0.154 0.000 0.780 120 G HN 0.526 nan 8.290 nan 0.000 0.537 121 G N 0.531 109.282 108.800 -0.081 0.000 2.418 121 G HA2 -0.135 3.824 3.960 -0.003 0.000 0.217 121 G HA3 -0.135 3.824 3.960 -0.003 0.000 0.217 121 G C 1.674 176.429 174.900 -0.243 0.000 1.158 121 G CA 1.117 46.112 45.100 -0.175 0.000 0.771 121 G HN 0.345 nan 8.290 nan 0.000 0.545 122 E N 0.528 120.554 120.200 -0.291 0.000 2.072 122 E HA -0.047 4.301 4.350 -0.003 0.000 0.191 122 E C 2.637 179.160 176.600 -0.128 0.000 0.985 122 E CA 0.395 56.652 56.400 -0.238 0.000 0.801 122 E CB -0.301 29.304 29.700 -0.158 0.000 0.750 122 E HN 0.511 nan 8.360 nan 0.000 0.452 123 I N 1.158 121.623 120.570 -0.175 0.000 2.248 123 I HA -0.313 3.855 4.170 -0.003 0.000 0.248 123 I C 2.442 178.492 176.117 -0.111 0.000 1.107 123 I CA 1.117 62.299 61.300 -0.196 0.000 1.373 123 I CB -0.379 37.378 38.000 -0.405 0.000 1.055 123 I HN 0.011 nan 8.210 nan 0.000 0.418 124 A N 0.820 123.584 122.820 -0.093 0.000 1.858 124 A HA -0.231 4.087 4.320 -0.003 0.000 0.216 124 A C 2.246 179.671 177.584 -0.265 0.000 1.190 124 A CA 1.651 53.660 52.037 -0.047 0.000 0.617 124 A CB -0.895 18.236 19.000 0.218 0.000 0.827 124 A HN 0.364 nan 8.150 nan 0.000 0.443 125 L N -1.188 119.744 121.223 -0.484 0.000 1.989 125 L HA -0.139 4.200 4.340 -0.003 0.000 0.211 125 L C 2.279 178.817 176.870 -0.553 0.000 1.071 125 L CA 2.016 56.303 54.840 -0.921 0.000 0.749 125 L CB -1.028 40.487 42.059 -0.906 0.000 0.890 125 L HN 0.606 nan 8.230 nan 0.000 0.431 126 W N -0.576 120.582 121.300 -0.237 0.000 2.342 126 W HA -0.188 4.470 4.660 -0.003 0.000 0.297 126 W C 2.759 179.247 176.519 -0.052 0.000 1.213 126 W CA 1.088 58.355 57.345 -0.130 0.000 1.251 126 W CB -0.525 28.816 29.460 -0.199 0.000 1.136 126 W HN 0.095 nan 8.180 nan 0.000 0.526 127 S N 0.668 116.436 115.700 0.113 0.000 2.382 127 S HA -0.169 4.299 4.470 -0.003 0.000 0.228 127 S C 1.759 176.370 174.600 0.019 0.000 1.027 127 S CA 1.108 59.356 58.200 0.081 0.000 0.991 127 S CB -0.570 62.637 63.200 0.012 0.000 0.823 127 S HN 0.201 nan 8.310 nan 0.000 0.469 128 L N 1.023 122.187 121.223 -0.099 0.000 2.187 128 L HA -0.109 4.229 4.340 -0.003 0.000 0.213 128 L C 2.129 178.948 176.870 -0.085 0.000 1.100 128 L CA 0.756 55.504 54.840 -0.153 0.000 0.765 128 L CB -0.545 41.305 42.059 -0.348 0.000 0.904 128 L HN 0.234 nan 8.230 nan 0.000 0.437 129 V N -1.523 118.388 119.914 -0.005 0.000 2.407 129 V HA -0.176 3.943 4.120 -0.003 0.000 0.245 129 V C 2.364 178.522 176.094 0.106 0.000 1.041 129 V CA 1.044 63.389 62.300 0.075 0.000 1.040 129 V CB -0.056 31.913 31.823 0.243 0.000 0.671 129 V HN 0.144 nan 8.190 nan 0.000 0.455 130 V N 0.088 120.096 119.914 0.157 0.000 2.380 130 V HA -0.248 3.870 4.120 -0.003 0.000 0.251 130 V C 2.410 178.543 176.094 0.066 0.000 1.063 130 V CA 1.705 64.072 62.300 0.111 0.000 1.055 130 V CB -0.472 31.445 31.823 0.157 0.000 0.657 130 V HN 0.376 nan 8.190 nan 0.000 0.455 131 L N -0.360 120.892 121.223 0.049 0.000 2.023 131 L HA -0.065 4.273 4.340 -0.003 0.000 0.205 131 L C 2.802 179.700 176.870 0.046 0.000 1.073 131 L CA 2.253 57.113 54.840 0.033 0.000 0.745 131 L CB -1.863 40.198 42.059 0.003 0.000 0.900 131 L HN 0.377 nan 8.230 nan 0.000 0.435 132 A N 0.533 123.372 122.820 0.033 0.000 1.915 132 A HA -0.263 4.055 4.320 -0.003 0.000 0.220 132 A C 2.280 179.929 177.584 0.109 0.000 1.198 132 A CA 2.166 54.235 52.037 0.054 0.000 0.647 132 A CB -0.729 18.283 19.000 0.019 0.000 0.825 132 A HN 0.386 nan 8.150 nan 0.000 0.456 133 I N -1.151 119.478 120.570 0.098 0.000 2.110 133 I HA -0.233 3.935 4.170 -0.003 0.000 0.236 133 I C 2.629 178.838 176.117 0.153 0.000 1.068 133 I CA 1.582 62.968 61.300 0.144 0.000 1.333 133 I CB -0.554 37.496 38.000 0.083 0.000 1.054 133 I HN 0.448 nan 8.210 nan 0.000 0.402 134 E N 1.310 121.565 120.200 0.092 0.000 2.108 134 E HA -0.340 4.008 4.350 -0.003 0.000 0.203 134 E C 2.289 178.934 176.600 0.075 0.000 1.022 134 E CA 1.949 58.390 56.400 0.068 0.000 0.823 134 E CB -0.091 29.638 29.700 0.048 0.000 0.744 134 E HN 0.169 nan 8.360 nan 0.000 0.456 135 R N -0.073 120.484 120.500 0.094 0.000 2.070 135 R HA -0.181 4.158 4.340 -0.003 0.000 0.233 135 R C 2.375 178.752 176.300 0.129 0.000 1.137 135 R CA 1.906 58.065 56.100 0.100 0.000 0.945 135 R CB -1.508 28.856 30.300 0.107 0.000 0.845 135 R HN 0.350 nan 8.270 nan 0.000 0.430 136 Y N 0.164 120.489 120.300 0.042 0.000 2.241 136 Y HA -0.204 4.343 4.550 -0.005 0.000 0.286 136 Y C 1.769 177.688 175.900 0.032 0.000 1.166 136 Y CA 1.736 59.861 58.100 0.042 0.000 1.203 136 Y CB -0.224 38.271 38.460 0.058 0.000 0.977 136 Y HN -0.068 nan 8.280 nan 0.000 0.529 137 V N -0.297 119.591 119.914 -0.043 0.000 2.302 137 V HA -0.224 3.894 4.120 -0.003 0.000 0.243 137 V C 2.458 178.489 176.094 -0.105 0.000 1.036 137 V CA 1.640 63.861 62.300 -0.132 0.000 1.020 137 V CB -1.117 30.696 31.823 -0.018 0.000 0.657 137 V HN 0.408 nan 8.190 nan 0.000 0.453 138 V N -1.852 118.038 119.914 -0.039 0.000 3.383 138 V HA -0.006 4.112 4.120 -0.003 0.000 0.272 138 V C 1.687 177.761 176.094 -0.032 0.000 1.181 138 V CA 1.431 63.714 62.300 -0.028 0.000 1.171 138 V CB -0.358 31.464 31.823 -0.002 0.000 0.800 138 V HN 0.305 nan 8.190 nan 0.000 0.515 139 V N -1.771 118.113 119.914 -0.050 0.000 3.219 139 V HA 0.259 4.378 4.120 -0.003 0.000 0.240 139 V C 1.342 177.387 176.094 -0.082 0.000 1.222 139 V CA 0.722 62.999 62.300 -0.038 0.000 1.181 139 V CB 0.622 32.448 31.823 0.006 0.000 0.941 139 V HN 0.575 nan 8.190 nan 0.000 0.471 150 E N -0.309 119.825 120.200 -0.110 0.000 2.160 150 E HA -0.201 4.147 4.350 -0.003 0.000 0.195 150 E C 2.201 178.684 176.600 -0.195 0.000 0.991 150 E CA 1.285 57.571 56.400 -0.189 0.000 0.810 150 E CB 0.054 29.780 29.700 0.043 0.000 0.742 150 E HN 0.412 nan 8.360 nan 0.000 0.466 151 N N 1.211 119.895 118.700 -0.028 0.000 2.018 151 N HA -0.225 4.513 4.740 -0.003 0.000 0.196 151 N C 1.599 177.212 175.510 0.173 0.000 1.043 151 N CA 1.975 55.090 53.050 0.109 0.000 0.856 151 N CB -0.241 38.383 38.487 0.228 0.000 1.042 151 N HN 0.248 nan 8.380 nan 0.000 0.423 152 H N -0.299 118.703 119.070 -0.113 0.000 2.403 152 H HA 0.339 4.893 4.556 -0.003 0.000 0.298 152 H C 2.012 177.252 175.328 -0.147 0.000 1.059 152 H CA 0.980 56.965 56.048 -0.106 0.000 1.363 152 H CB -1.023 28.693 29.762 -0.077 0.000 1.410 152 H HN 0.403 nan 8.280 nan 0.000 0.528 153 A N 1.364 124.118 122.820 -0.110 0.000 1.892 153 A HA -0.157 4.161 4.320 -0.003 0.000 0.218 153 A C 2.419 179.808 177.584 -0.325 0.000 1.188 153 A CA 1.758 53.632 52.037 -0.272 0.000 0.631 153 A CB -0.943 17.729 19.000 -0.546 0.000 0.822 153 A HN 0.365 nan 8.150 nan 0.000 0.447 154 I N -0.699 119.633 120.570 -0.396 0.000 2.493 154 I HA -0.243 3.925 4.170 -0.003 0.000 0.254 154 I C 2.534 178.626 176.117 -0.041 0.000 1.160 154 I CA 0.743 61.915 61.300 -0.213 0.000 1.445 154 I CB -0.313 37.593 38.000 -0.157 0.000 1.086 154 I HN 0.309 nan 8.210 nan 0.000 0.433 155 M N 0.378 119.957 119.600 -0.035 0.000 2.067 155 M HA -0.113 4.365 4.480 -0.003 0.000 0.260 155 M C 2.509 178.851 176.300 0.070 0.000 1.069 155 M CA 1.998 57.302 55.300 0.006 0.000 1.117 155 M CB -1.801 30.777 32.600 -0.037 0.000 1.334 155 M HN 0.308 nan 8.290 nan 0.000 0.407 156 G N -0.233 108.597 108.800 0.050 0.000 2.440 156 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.218 156 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.218 156 G C 1.663 176.724 174.900 0.269 0.000 1.154 156 G CA 1.049 46.228 45.100 0.132 0.000 0.767 156 G HN 0.343 nan 8.290 nan 0.000 0.552 157 V N 1.521 121.553 119.914 0.197 0.000 2.261 157 V HA -0.120 3.998 4.120 -0.003 0.000 0.246 157 V C 3.343 179.639 176.094 0.337 0.000 1.047 157 V CA 2.023 64.483 62.300 0.267 0.000 1.015 157 V CB -0.949 31.024 31.823 0.251 0.000 0.642 157 V HN 0.474 nan 8.190 nan 0.000 0.446 158 A N -0.348 122.614 122.820 0.236 0.000 1.940 158 A HA -0.277 4.041 4.320 -0.003 0.000 0.219 158 A C 2.116 179.841 177.584 0.236 0.000 1.176 158 A CA 2.203 54.359 52.037 0.199 0.000 0.631 158 A CB -0.763 18.302 19.000 0.109 0.000 0.814 158 A HN 0.577 nan 8.150 nan 0.000 0.446 159 F N 2.091 122.083 119.950 0.071 0.000 2.102 159 F HA -0.199 4.327 4.527 -0.003 0.000 0.298 159 F C 2.668 178.447 175.800 -0.035 0.000 1.105 159 F CA 2.491 60.488 58.000 -0.005 0.000 1.239 159 F CB -0.818 38.163 39.000 -0.032 0.000 0.991 159 F HN 0.331 nan 8.300 nan 0.000 0.474 160 T N -2.718 111.790 114.554 -0.076 0.000 2.833 160 T HA -0.270 4.078 4.350 -0.003 0.000 0.269 160 T C 1.783 176.337 174.700 -0.243 0.000 1.054 160 T CA 1.486 63.462 62.100 -0.207 0.000 1.135 160 T CB -1.249 67.638 68.868 0.032 0.000 0.869 160 T HN 0.508 nan 8.240 nan 0.000 0.466 161 W N 1.039 122.258 121.300 -0.136 0.000 2.418 161 W HA 0.133 4.791 4.660 -0.003 0.000 0.292 161 W C 2.632 179.059 176.519 -0.153 0.000 1.213 161 W CA 0.314 57.596 57.345 -0.105 0.000 1.283 161 W CB -0.606 28.827 29.460 -0.045 0.000 1.119 161 W HN 0.061 nan 8.180 nan 0.000 0.542 162 V N 0.195 120.114 119.914 0.009 0.000 2.261 162 V HA -0.354 3.764 4.120 -0.003 0.000 0.246 162 V C 2.283 178.238 176.094 -0.232 0.000 1.047 162 V CA 1.640 63.893 62.300 -0.078 0.000 1.015 162 V CB -0.888 30.877 31.823 -0.097 0.000 0.642 162 V HN 0.068 nan 8.190 nan 0.000 0.446 163 M N 0.094 119.335 119.600 -0.598 0.000 2.108 163 M HA -0.146 4.332 4.480 -0.003 0.000 0.261 163 M C 2.408 178.497 176.300 -0.352 0.000 1.066 163 M CA 2.287 57.083 55.300 -0.840 0.000 1.107 163 M CB -1.728 29.546 32.600 -2.210 0.000 1.356 163 M HN 0.408 nan 8.290 nan 0.000 0.406 164 A N 0.425 123.090 122.820 -0.258 0.000 1.877 164 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 164 A C 2.210 179.734 177.584 -0.100 0.000 1.186 164 A CA 1.276 53.248 52.037 -0.108 0.000 0.620 164 A CB -0.778 18.064 19.000 -0.263 0.000 0.822 164 A HN 0.374 nan 8.150 nan 0.000 0.443 165 L N -0.560 120.644 121.223 -0.032 0.000 2.083 165 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 165 L C 3.023 179.966 176.870 0.122 0.000 1.083 165 L CA 1.946 56.845 54.840 0.099 0.000 0.752 165 L CB -1.739 40.410 42.059 0.148 0.000 0.899 165 L HN 0.477 nan 8.230 nan 0.000 0.433 166 A N -1.367 121.510 122.820 0.094 0.000 2.032 166 A HA -0.293 4.026 4.320 -0.003 0.000 0.221 166 A C 2.571 180.330 177.584 0.292 0.000 1.165 166 A CA 2.000 54.178 52.037 0.235 0.000 0.645 166 A CB -0.920 18.245 19.000 0.276 0.000 0.807 166 A HN 0.572 nan 8.150 nan 0.000 0.453 167 C N -2.244 116.985 119.300 -0.118 0.000 2.520 167 C HA 0.519 4.978 4.460 -0.003 0.000 0.291 167 C C 3.045 178.100 174.990 0.109 0.000 1.364 167 C CA 0.891 59.699 59.018 -0.350 0.000 1.781 167 C CB -0.742 26.331 27.740 -1.112 0.000 2.171 167 C HN 0.654 nan 8.230 nan 0.000 0.516 168 A N 0.179 123.064 122.820 0.109 0.000 2.016 168 A HA 0.347 4.666 4.320 -0.003 0.000 0.217 168 A C 2.267 180.170 177.584 0.531 0.000 1.162 168 A CA 1.634 53.870 52.037 0.330 0.000 0.662 168 A CB -0.714 18.356 19.000 0.116 0.000 0.812 168 A HN 0.755 nan 8.150 nan 0.000 0.450 169 A N 0.413 123.459 122.820 0.376 0.000 1.930 169 A HA 0.136 4.454 4.320 -0.003 0.000 0.215 169 A C 0.147 177.785 177.584 0.090 0.000 1.176 169 A CA 1.238 53.383 52.037 0.180 0.000 0.632 169 A CB -1.373 17.711 19.000 0.139 0.000 0.819 169 A HN 0.401 nan 8.150 nan 0.000 0.445 170 P HA -0.161 nan 4.420 nan 0.000 0.216 170 P C -1.473 175.777 177.300 -0.083 0.000 1.157 170 P CA 1.925 65.105 63.100 0.134 0.000 0.880 170 P CB -0.897 31.029 31.700 0.376 0.000 0.791 171 P HA -0.062 nan 4.420 nan 0.000 0.231 171 P C 0.897 178.083 177.300 -0.190 0.000 1.158 171 P CA 1.092 63.907 63.100 -0.475 0.000 0.763 171 P CB -0.472 30.633 31.700 -0.991 0.000 0.805 172 L N -1.898 119.278 121.223 -0.079 0.000 2.513 172 L HA 0.075 4.413 4.340 -0.003 0.000 0.222 172 L C 1.245 178.086 176.870 -0.049 0.000 1.096 172 L CA 0.379 55.188 54.840 -0.052 0.000 0.857 172 L CB 0.142 42.114 42.059 -0.145 0.000 1.026 172 L HN -0.111 nan 8.230 nan 0.000 0.469 173 V N -4.402 115.494 119.914 -0.030 0.000 2.991 173 V HA 0.698 4.816 4.120 -0.003 0.000 0.355 173 V C 0.767 176.870 176.094 0.016 0.000 1.384 173 V CA 0.189 62.484 62.300 -0.009 0.000 1.171 173 V CB 0.154 31.974 31.823 -0.005 0.000 1.190 173 V HN 0.299 nan 8.190 nan 0.000 0.540 174 G N -0.853 107.960 108.800 0.021 0.000 2.380 174 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.197 174 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.197 174 G C -0.447 174.537 174.900 0.140 0.000 1.001 174 G CA -0.062 45.069 45.100 0.051 0.000 0.668 174 G HN 0.600 nan 8.290 nan 0.000 0.483 175 W N 2.499 123.724 121.300 -0.126 0.000 2.278 175 W HA 0.706 5.365 4.660 -0.003 0.000 0.317 175 W C 0.625 176.911 176.519 -0.388 0.000 1.030 175 W CA -0.215 57.048 57.345 -0.137 0.000 1.334 175 W CB 0.401 29.852 29.460 -0.016 0.000 1.215 175 W HN 0.974 nan 8.180 nan 0.000 0.405 176 S N 2.965 118.558 115.700 -0.177 0.000 3.756 176 S HA -0.147 4.322 4.470 -0.003 0.000 0.640 176 S C -0.478 173.912 174.600 -0.351 0.000 2.059 176 S CA 1.011 58.981 58.200 -0.382 0.000 2.224 176 S CB -0.374 62.249 63.200 -0.961 0.000 0.327 176 S HN 0.990 nan 8.310 nan 0.000 1.789 177 R N 0.369 120.661 120.500 -0.347 0.000 2.734 177 R HA 0.519 4.858 4.340 -0.003 0.000 0.271 177 R C -1.999 174.110 176.300 -0.320 0.000 1.021 177 R CA -0.784 55.151 56.100 -0.275 0.000 0.893 177 R CB 0.141 30.408 30.300 -0.055 0.000 1.244 177 R HN 0.609 nan 8.270 nan 0.000 0.464 178 Y N 1.022 121.300 120.300 -0.036 0.000 2.327 178 Y HA 0.570 5.118 4.550 -0.003 0.000 0.336 178 Y C 0.445 176.360 175.900 0.024 0.000 1.035 178 Y CA -0.546 57.551 58.100 -0.006 0.000 1.165 178 Y CB 1.171 39.638 38.460 0.012 0.000 1.181 178 Y HN 0.493 nan 8.280 nan 0.000 0.494 179 I N 6.698 127.374 120.570 0.176 0.000 2.569 179 I HA 0.441 4.609 4.170 -0.003 0.000 0.290 179 I C -2.557 173.611 176.117 0.085 0.000 1.088 179 I CA -2.960 58.421 61.300 0.135 0.000 1.047 179 I CB 2.492 40.562 38.000 0.116 0.000 1.237 179 I HN 0.357 nan 8.210 nan 0.000 0.421 180 P HA -0.005 nan 4.420 nan 0.000 0.263 180 P C -1.266 176.087 177.300 0.089 0.000 1.175 180 P CA 0.504 63.630 63.100 0.044 0.000 0.761 180 P CB 0.431 32.105 31.700 -0.043 0.000 0.794 181 E N 1.021 121.342 120.200 0.202 0.000 2.299 181 E HA 0.476 4.824 4.350 -0.003 0.000 0.265 181 E C 0.958 177.713 176.600 0.258 0.000 0.911 181 E CA -0.756 55.791 56.400 0.244 0.000 0.789 181 E CB 1.471 31.409 29.700 0.395 0.000 1.246 181 E HN 0.603 nan 8.360 nan 0.000 0.427 182 G N 1.869 110.841 108.800 0.286 0.000 2.686 182 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.329 182 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.329 182 G C 0.645 175.619 174.900 0.124 0.000 1.187 182 G CA 0.961 46.199 45.100 0.230 0.000 0.965 182 G HN 0.566 nan 8.290 nan 0.000 0.549 183 M N 1.564 121.175 119.600 0.017 0.000 2.571 183 M HA 0.249 4.728 4.480 -0.003 0.000 0.235 183 M C 0.753 177.060 176.300 0.013 0.000 1.216 183 M CA 0.724 55.969 55.300 -0.090 0.000 0.979 183 M CB 0.435 32.780 32.600 -0.424 0.000 1.616 183 M HN 0.459 nan 8.290 nan 0.000 0.469 184 Q N -1.923 117.935 119.800 0.096 0.000 2.481 184 Q HA -0.228 4.111 4.340 -0.003 0.000 0.272 184 Q C 0.571 176.727 176.000 0.259 0.000 1.157 184 Q CA 0.770 56.667 55.803 0.157 0.000 0.935 184 Q CB -2.972 25.797 28.738 0.051 0.000 1.338 184 Q HN 0.674 nan 8.270 nan 0.000 0.494 185 C N 0.050 119.496 119.300 0.244 0.000 3.038 185 C HA 0.263 4.721 4.460 -0.003 0.000 0.279 185 C C 1.219 176.412 174.990 0.338 0.000 1.276 185 C CA 0.572 59.690 59.018 0.168 0.000 1.697 185 C CB -0.018 27.795 27.740 0.121 0.000 2.032 185 C HN 0.641 nan 8.230 nan 0.000 0.636 186 S N -1.442 114.564 115.700 0.510 0.000 2.627 186 S HA 0.741 5.210 4.470 -0.003 0.000 0.283 186 S C -1.136 173.714 174.600 0.416 0.000 1.127 186 S CA -0.547 57.901 58.200 0.415 0.000 0.863 186 S CB 1.331 64.620 63.200 0.149 0.000 1.121 186 S HN 0.225 nan 8.310 nan 0.000 0.479 187 c N 0.683 119.456 118.600 0.288 0.000 2.547 187 c HA 0.995 5.563 4.570 -0.003 0.000 0.313 187 c C 0.738 174.996 174.090 0.280 0.000 1.191 187 c CA 0.090 56.535 56.329 0.193 0.000 1.474 187 c CB 0.918 43.433 42.510 0.008 0.000 2.081 187 c HN 1.275 nan 8.230 nan 0.000 0.476 188 G N 2.106 111.109 108.800 0.339 0.000 2.866 188 G HA2 0.642 4.600 3.960 -0.003 0.000 0.289 188 G HA3 0.642 4.600 3.960 -0.003 0.000 0.289 188 G C -0.930 174.076 174.900 0.177 0.000 1.396 188 G CA -0.533 44.807 45.100 0.400 0.000 0.848 188 G HN 0.533 nan 8.290 nan 0.000 0.515 189 I N 0.930 121.499 120.570 -0.003 0.000 2.813 189 I HA 0.059 4.227 4.170 -0.003 0.000 0.287 189 I C 0.141 175.855 176.117 -0.673 0.000 1.196 189 I CA -0.341 60.779 61.300 -0.300 0.000 1.421 189 I CB 1.014 39.024 38.000 0.017 0.000 1.365 189 I HN 0.394 nan 8.210 nan 0.000 0.591 190 D N 5.093 125.298 120.400 -0.325 0.000 2.344 190 D HA 0.065 4.704 4.640 -0.003 0.000 0.253 190 D C 0.173 176.433 176.300 -0.066 0.000 1.255 190 D CA 0.258 54.184 54.000 -0.123 0.000 0.894 190 D CB 0.259 41.074 40.800 0.025 0.000 1.067 190 D HN 0.280 nan 8.370 nan 0.000 0.492 191 Y N 2.463 122.846 120.300 0.139 0.000 2.535 191 Y HA 0.082 4.630 4.550 -0.002 0.000 0.264 191 Y C 1.358 177.245 175.900 -0.023 0.000 1.087 191 Y CA -0.268 57.841 58.100 0.015 0.000 1.285 191 Y CB -0.797 37.538 38.460 -0.207 0.000 1.200 191 Y HN 0.386 nan 8.280 nan 0.000 0.514 192 Y N 1.440 121.831 120.300 0.152 0.000 2.224 192 Y HA -0.081 4.467 4.550 -0.003 0.000 0.289 192 Y C 1.375 177.137 175.900 -0.230 0.000 1.146 192 Y CA 0.846 58.886 58.100 -0.100 0.000 1.182 192 Y CB -0.829 37.487 38.460 -0.241 0.000 0.983 192 Y HN 0.022 nan 8.280 nan 0.000 0.524 193 T N -3.595 111.006 114.554 0.078 0.000 2.887 193 T HA 0.379 4.728 4.350 -0.003 0.000 0.288 193 T C -2.408 172.376 174.700 0.140 0.000 1.021 193 T CA -2.408 59.721 62.100 0.049 0.000 1.000 193 T CB 2.652 71.540 68.868 0.034 0.000 1.034 193 T HN -0.284 nan 8.240 nan 0.000 0.467 194 P HA 0.022 nan 4.420 nan 0.000 0.218 194 P C 0.338 177.771 177.300 0.222 0.000 1.152 194 P CA 0.532 63.728 63.100 0.161 0.000 0.826 194 P CB -0.342 31.418 31.700 0.101 0.000 0.790 195 H N 0.255 119.372 119.070 0.078 0.000 2.097 195 H HA -0.185 4.370 4.556 -0.003 0.000 0.304 195 H C 0.697 176.074 175.328 0.082 0.000 0.833 195 H CA -0.233 55.858 56.048 0.070 0.000 1.006 195 H CB -0.377 29.426 29.762 0.068 0.000 1.562 195 H HN 0.301 nan 8.280 nan 0.000 0.290 196 E N 2.468 122.694 120.200 0.043 0.000 2.097 196 E HA -0.276 4.072 4.350 -0.003 0.000 0.196 196 E C 1.831 178.371 176.600 -0.100 0.000 1.000 196 E CA 1.417 57.817 56.400 0.000 0.000 0.804 196 E CB -0.074 29.631 29.700 0.008 0.000 0.740 196 E HN 0.778 nan 8.360 nan 0.000 0.454 197 E N 0.151 120.177 120.200 -0.291 0.000 2.510 197 E HA -0.154 4.194 4.350 -0.003 0.000 0.202 197 E C 1.226 177.642 176.600 -0.308 0.000 1.072 197 E CA 1.065 57.258 56.400 -0.346 0.000 0.883 197 E CB 0.138 29.575 29.700 -0.438 0.000 0.818 197 E HN 0.060 nan 8.360 nan 0.000 0.548 198 T N -0.959 113.475 114.554 -0.200 0.000 3.092 198 T HA 0.085 4.434 4.350 -0.003 0.000 0.273 198 T C -0.438 174.369 174.700 0.179 0.000 0.898 198 T CA 0.308 62.413 62.100 0.008 0.000 0.868 198 T CB -0.154 68.776 68.868 0.103 0.000 1.228 198 T HN 0.434 nan 8.240 nan 0.000 0.555 199 N N 2.314 121.119 118.700 0.174 0.000 2.726 199 N HA -0.158 4.581 4.740 -0.003 0.000 0.253 199 N C 0.180 175.911 175.510 0.367 0.000 1.059 199 N CA 0.263 53.498 53.050 0.308 0.000 0.701 199 N CB -0.652 38.083 38.487 0.412 0.000 0.899 199 N HN 0.402 nan 8.380 nan 0.000 0.548 200 N N 1.301 120.160 118.700 0.265 0.000 2.062 200 N HA -0.129 4.609 4.740 -0.003 0.000 0.191 200 N C 1.455 177.144 175.510 0.299 0.000 1.042 200 N CA 1.001 54.192 53.050 0.235 0.000 0.845 200 N CB -0.126 38.498 38.487 0.228 0.000 1.024 200 N HN 0.427 nan 8.380 nan 0.000 0.424 201 E N 1.029 121.452 120.200 0.372 0.000 2.136 201 E HA -0.211 4.137 4.350 -0.003 0.000 0.208 201 E C 2.076 178.917 176.600 0.401 0.000 1.035 201 E CA 1.828 58.513 56.400 0.476 0.000 0.838 201 E CB -0.243 29.664 29.700 0.345 0.000 0.748 201 E HN 0.501 nan 8.360 nan 0.000 0.459 202 S N 0.361 116.302 115.700 0.401 0.000 2.345 202 S HA -0.145 4.323 4.470 -0.003 0.000 0.219 202 S C 2.010 176.877 174.600 0.446 0.000 1.031 202 S CA 0.959 59.443 58.200 0.473 0.000 0.984 202 S CB -0.830 62.727 63.200 0.596 0.000 0.874 202 S HN 0.300 nan 8.310 nan 0.000 0.451 203 F N 2.928 122.913 119.950 0.059 0.000 2.126 203 F HA -0.075 4.451 4.527 -0.002 0.000 0.299 203 F C 2.221 177.891 175.800 -0.217 0.000 1.096 203 F CA 1.403 58.992 58.000 -0.685 0.000 1.255 203 F CB -0.555 37.664 39.000 -1.302 0.000 0.997 203 F HN 0.049 nan 8.300 nan 0.000 0.479 204 V N 1.261 121.147 119.914 -0.047 0.000 2.255 204 V HA -0.358 3.760 4.120 -0.003 0.000 0.247 204 V C 2.444 178.489 176.094 -0.081 0.000 1.051 204 V CA 2.360 64.561 62.300 -0.165 0.000 1.018 204 V CB -0.742 30.673 31.823 -0.679 0.000 0.641 204 V HN 0.406 nan 8.190 nan 0.000 0.445 205 I N -0.797 119.785 120.570 0.021 0.000 2.163 205 I HA -0.317 3.851 4.170 -0.003 0.000 0.243 205 I C 2.491 178.694 176.117 0.144 0.000 1.085 205 I CA 2.350 63.754 61.300 0.174 0.000 1.347 205 I CB -0.649 37.504 38.000 0.255 0.000 1.044 205 I HN 0.444 nan 8.210 nan 0.000 0.408 206 Y N 1.614 121.879 120.300 -0.058 0.000 2.081 206 Y HA -0.347 4.202 4.550 -0.003 0.000 0.280 206 Y C 2.618 178.401 175.900 -0.196 0.000 1.163 206 Y CA 2.002 60.038 58.100 -0.108 0.000 1.135 206 Y CB -0.571 37.771 38.460 -0.197 0.000 0.970 206 Y HN 0.079 nan 8.280 nan 0.000 0.498 207 M N -1.062 118.046 119.600 -0.821 0.000 2.065 207 M HA -0.236 4.243 4.480 -0.003 0.000 0.259 207 M C 2.065 178.152 176.300 -0.355 0.000 1.069 207 M CA 2.282 57.107 55.300 -0.793 0.000 1.110 207 M CB -0.582 31.524 32.600 -0.822 0.000 1.328 207 M HN 0.334 nan 8.290 nan 0.000 0.405 208 F N -0.119 119.705 119.950 -0.210 0.000 2.202 208 F HA -0.222 4.303 4.527 -0.003 0.000 0.301 208 F C 2.052 177.873 175.800 0.035 0.000 1.082 208 F CA 1.390 59.378 58.000 -0.020 0.000 1.313 208 F CB -0.506 38.492 39.000 -0.003 0.000 1.024 208 F HN 0.015 nan 8.300 nan 0.000 0.495 209 V N -1.446 118.537 119.914 0.115 0.000 2.326 209 V HA -0.165 3.953 4.120 -0.003 0.000 0.237 209 V C 2.151 178.217 176.094 -0.048 0.000 1.044 209 V CA 1.235 63.566 62.300 0.051 0.000 1.035 209 V CB -0.674 31.193 31.823 0.074 0.000 0.675 209 V HN 0.019 nan 8.190 nan 0.000 0.470 210 V N 0.134 119.963 119.914 -0.142 0.000 2.343 210 V HA -0.215 3.903 4.120 -0.003 0.000 0.247 210 V C 1.864 177.764 176.094 -0.323 0.000 1.051 210 V CA 1.809 63.961 62.300 -0.248 0.000 1.036 210 V CB -0.835 30.737 31.823 -0.419 0.000 0.654 210 V HN 0.642 nan 8.190 nan 0.000 0.451 211 H N -2.671 116.293 119.070 -0.177 0.000 2.524 211 H HA 0.278 4.833 4.556 -0.003 0.000 0.299 211 H C 0.865 176.046 175.328 -0.246 0.000 1.074 211 H CA 0.175 56.103 56.048 -0.201 0.000 1.115 211 H CB 0.798 30.410 29.762 -0.251 0.000 1.522 211 H HN 0.518 nan 8.280 nan 0.000 0.543 212 F N -0.555 119.223 119.950 -0.287 0.000 1.746 212 F HA 0.098 4.624 4.527 -0.002 0.000 0.248 212 F C 1.306 177.020 175.800 -0.145 0.000 1.206 212 F CA -0.115 57.737 58.000 -0.247 0.000 1.313 212 F CB -0.456 38.392 39.000 -0.252 0.000 1.848 212 F HN -0.095 nan 8.300 nan 0.000 0.333 213 I N 1.857 122.228 120.570 -0.332 0.000 2.058 213 I HA -0.298 3.871 4.170 -0.003 0.000 0.235 213 I C 2.214 178.181 176.117 -0.250 0.000 1.053 213 I CA 2.311 63.386 61.300 -0.376 0.000 1.313 213 I CB -0.707 37.211 38.000 -0.137 0.000 1.039 213 I HN 0.197 nan 8.210 nan 0.000 0.396 214 I N 0.703 121.187 120.570 -0.143 0.000 2.074 214 I HA -0.283 3.886 4.170 -0.003 0.000 0.238 214 I C -0.338 175.713 176.117 -0.110 0.000 1.037 214 I CA 2.061 63.311 61.300 -0.083 0.000 1.301 214 I CB -2.137 35.859 38.000 -0.006 0.000 1.016 214 I HN 0.159 nan 8.210 nan 0.000 0.400 215 P HA -0.198 nan 4.420 nan 0.000 0.216 215 P C 1.896 179.058 177.300 -0.230 0.000 1.154 215 P CA 1.431 64.353 63.100 -0.296 0.000 0.865 215 P CB -0.019 31.224 31.700 -0.762 0.000 0.789 216 L N -1.747 119.328 121.223 -0.248 0.000 2.046 216 L HA -0.148 4.191 4.340 -0.003 0.000 0.208 216 L C 2.258 179.190 176.870 0.105 0.000 1.077 216 L CA 1.804 56.568 54.840 -0.126 0.000 0.747 216 L CB -1.440 40.519 42.059 -0.166 0.000 0.896 216 L HN -0.002 nan 8.230 nan 0.000 0.432 217 I N -0.679 119.920 120.570 0.048 0.000 2.127 217 I HA -0.248 3.920 4.170 -0.003 0.000 0.241 217 I C 2.599 178.805 176.117 0.148 0.000 1.075 217 I CA 1.042 62.411 61.300 0.115 0.000 1.334 217 I CB -0.846 37.162 38.000 0.013 0.000 1.040 217 I HN -0.075 nan 8.210 nan 0.000 0.405 218 V N 0.806 120.748 119.914 0.046 0.000 2.231 218 V HA -0.336 3.783 4.120 -0.003 0.000 0.250 218 V C 2.411 178.551 176.094 0.078 0.000 1.058 218 V CA 2.344 64.669 62.300 0.042 0.000 1.022 218 V CB -0.603 31.232 31.823 0.020 0.000 0.640 218 V HN 0.347 nan 8.190 nan 0.000 0.445 219 I N -1.387 119.178 120.570 -0.008 0.000 2.179 219 I HA -0.248 3.921 4.170 -0.003 0.000 0.242 219 I C 2.365 178.467 176.117 -0.026 0.000 1.088 219 I CA 1.775 63.025 61.300 -0.082 0.000 1.357 219 I CB -0.441 37.399 38.000 -0.266 0.000 1.051 219 I HN 0.214 nan 8.210 nan 0.000 0.409 220 F N 0.343 120.336 119.950 0.071 0.000 2.102 220 F HA -0.230 4.294 4.527 -0.004 0.000 0.298 220 F C 2.320 178.225 175.800 0.176 0.000 1.105 220 F CA 1.592 59.670 58.000 0.129 0.000 1.239 220 F CB -0.856 38.193 39.000 0.081 0.000 0.991 220 F HN -0.044 nan 8.300 nan 0.000 0.474 221 F N 0.141 120.214 119.950 0.206 0.000 2.046 221 F HA -0.289 4.239 4.527 0.001 0.000 0.297 221 F C 2.817 178.623 175.800 0.010 0.000 1.123 221 F CA 1.874 59.919 58.000 0.073 0.000 1.199 221 F CB -1.072 37.929 39.000 0.002 0.000 0.972 221 F HN 0.117 nan 8.300 nan 0.000 0.474 222 C N 0.228 119.661 119.300 0.222 0.000 2.398 222 C HA -0.273 4.186 4.460 -0.003 0.000 0.282 222 C C 2.676 177.703 174.990 0.062 0.000 1.275 222 C CA 1.437 60.468 59.018 0.021 0.000 1.797 222 C CB -2.072 25.681 27.740 0.021 0.000 1.991 222 C HN 0.682 nan 8.230 nan 0.000 0.505 223 Y N 1.812 122.107 120.300 -0.008 0.000 2.286 223 Y HA 0.171 4.722 4.550 0.002 0.000 0.293 223 Y C 2.341 178.225 175.900 -0.027 0.000 1.124 223 Y CA 1.604 59.708 58.100 0.006 0.000 1.178 223 Y CB -1.032 37.447 38.460 0.033 0.000 1.010 223 Y HN 0.245 nan 8.280 nan 0.000 0.536 224 G N 0.114 108.750 108.800 -0.273 0.000 2.470 224 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.220 224 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.220 224 G C 1.364 176.026 174.900 -0.397 0.000 1.121 224 G CA 0.770 45.611 45.100 -0.432 0.000 0.766 224 G HN 0.385 nan 8.290 nan 0.000 0.553 225 Q N -0.401 119.215 119.800 -0.307 0.000 2.089 225 Q HA 0.188 4.526 4.340 -0.003 0.000 0.195 225 Q C 1.377 177.363 176.000 -0.024 0.000 0.963 225 Q CA 0.275 56.007 55.803 -0.118 0.000 0.834 225 Q CB -0.276 28.488 28.738 0.043 0.000 0.906 225 Q HN 0.381 nan 8.270 nan 0.000 0.452 245 K N -0.222 120.187 120.400 0.016 0.000 2.493 245 K HA 0.378 4.696 4.320 -0.003 0.000 0.201 245 K C 1.536 178.151 176.600 0.025 0.000 1.355 245 K CA 0.874 57.172 56.287 0.019 0.000 0.953 245 K CB 0.146 32.656 32.500 0.017 0.000 1.316 245 K HN 0.082 nan 8.250 nan 0.000 0.522 246 A N 1.539 124.374 122.820 0.026 0.000 1.874 246 A HA -0.063 4.255 4.320 -0.003 0.000 0.214 246 A C 1.584 179.190 177.584 0.038 0.000 1.189 246 A CA 1.173 53.229 52.037 0.033 0.000 0.615 246 A CB -0.265 18.755 19.000 0.033 0.000 0.830 246 A HN 0.119 nan 8.150 nan 0.000 0.443 247 E N 0.344 120.564 120.200 0.033 0.000 2.401 247 E HA -0.122 4.227 4.350 -0.003 0.000 0.199 247 E C 1.384 178.008 176.600 0.039 0.000 1.023 247 E CA 0.661 57.082 56.400 0.035 0.000 0.859 247 E CB -0.089 29.626 29.700 0.026 0.000 0.780 247 E HN 0.430 nan 8.360 nan 0.000 0.523 248 K N 0.315 120.738 120.400 0.037 0.000 2.262 248 K HA -0.060 4.258 4.320 -0.003 0.000 0.200 248 K C 1.913 178.542 176.600 0.048 0.000 1.049 248 K CA 0.780 57.092 56.287 0.042 0.000 0.979 248 K CB 0.285 32.806 32.500 0.035 0.000 0.773 248 K HN 0.245 nan 8.250 nan 0.000 0.474 249 E N 0.254 120.482 120.200 0.046 0.000 2.340 249 E HA -0.012 4.336 4.350 -0.003 0.000 0.194 249 E C 1.707 178.342 176.600 0.059 0.000 0.996 249 E CA 0.380 56.810 56.400 0.050 0.000 0.869 249 E CB -0.296 29.431 29.700 0.046 0.000 0.835 249 E HN -0.179 nan 8.360 nan 0.000 0.493 250 V N 1.282 121.231 119.914 0.060 0.000 2.307 250 V HA -0.267 3.851 4.120 -0.003 0.000 0.245 250 V C 2.242 178.371 176.094 0.059 0.000 1.045 250 V CA 2.218 64.558 62.300 0.066 0.000 1.024 250 V CB -0.929 30.931 31.823 0.062 0.000 0.651 250 V HN 0.426 nan 8.190 nan 0.000 0.449 251 T N -0.292 114.297 114.554 0.058 0.000 2.597 251 T HA -0.278 4.071 4.350 -0.003 0.000 0.267 251 T C 2.086 176.821 174.700 0.059 0.000 1.053 251 T CA 1.733 63.870 62.100 0.063 0.000 1.165 251 T CB -0.349 68.565 68.868 0.076 0.000 0.863 251 T HN 0.300 nan 8.240 nan 0.000 0.427 252 R N 0.253 120.789 120.500 0.061 0.000 2.119 252 R HA -0.143 4.195 4.340 -0.003 0.000 0.246 252 R C 2.513 178.841 176.300 0.047 0.000 1.146 252 R CA 1.713 57.846 56.100 0.055 0.000 0.962 252 R CB -0.573 29.760 30.300 0.055 0.000 0.863 252 R HN 0.468 nan 8.270 nan 0.000 0.442 253 M N 0.210 119.844 119.600 0.056 0.000 2.059 253 M HA -0.184 4.294 4.480 -0.003 0.000 0.259 253 M C 2.197 178.522 176.300 0.042 0.000 1.072 253 M CA 1.723 57.060 55.300 0.062 0.000 1.117 253 M CB -0.151 32.500 32.600 0.085 0.000 1.320 253 M HN -0.040 nan 8.290 nan 0.000 0.408 254 V N 1.538 121.469 119.914 0.029 0.000 2.250 254 V HA -0.382 3.736 4.120 -0.003 0.000 0.253 254 V C 2.465 178.548 176.094 -0.018 0.000 1.065 254 V CA 2.083 64.386 62.300 0.005 0.000 1.039 254 V CB -1.037 30.792 31.823 0.010 0.000 0.647 254 V HN 0.524 nan 8.190 nan 0.000 0.446 255 I N -0.515 120.040 120.570 -0.025 0.000 2.151 255 I HA -0.245 3.924 4.170 -0.003 0.000 0.243 255 I C 2.442 178.520 176.117 -0.066 0.000 1.080 255 I CA 1.902 63.148 61.300 -0.090 0.000 1.339 255 I CB -1.056 36.900 38.000 -0.075 0.000 1.039 255 I HN 0.256 nan 8.210 nan 0.000 0.409 256 I N 0.457 121.022 120.570 -0.008 0.000 2.163 256 I HA -0.293 3.875 4.170 -0.003 0.000 0.243 256 I C 2.745 178.891 176.117 0.047 0.000 1.085 256 I CA 1.534 62.846 61.300 0.019 0.000 1.347 256 I CB -1.025 37.004 38.000 0.048 0.000 1.044 256 I HN 0.238 nan 8.210 nan 0.000 0.408 257 M N -0.089 119.554 119.600 0.072 0.000 2.108 257 M HA -0.229 4.250 4.480 -0.003 0.000 0.257 257 M C 2.364 178.753 176.300 0.148 0.000 1.071 257 M CA 1.601 56.987 55.300 0.143 0.000 1.093 257 M CB -0.628 32.025 32.600 0.088 0.000 1.345 257 M HN 0.044 nan 8.290 nan 0.000 0.403 258 V N 0.576 120.508 119.914 0.030 0.000 2.343 258 V HA -0.257 3.861 4.120 -0.003 0.000 0.247 258 V C 2.166 178.295 176.094 0.059 0.000 1.051 258 V CA 1.831 64.123 62.300 -0.014 0.000 1.036 258 V CB -0.575 31.135 31.823 -0.188 0.000 0.654 258 V HN 0.428 nan 8.190 nan 0.000 0.451 259 I N 0.601 121.180 120.570 0.015 0.000 2.226 259 I HA -0.230 3.938 4.170 -0.003 0.000 0.245 259 I C 2.666 178.806 176.117 0.038 0.000 1.100 259 I CA 1.520 62.840 61.300 0.033 0.000 1.374 259 I CB -0.660 37.344 38.000 0.007 0.000 1.057 259 I HN 0.262 nan 8.210 nan 0.000 0.413 260 A N 0.578 123.399 122.820 0.003 0.000 1.940 260 A HA -0.267 4.051 4.320 -0.003 0.000 0.219 260 A C 2.265 179.689 177.584 -0.267 0.000 1.176 260 A CA 1.604 53.512 52.037 -0.216 0.000 0.631 260 A CB -1.020 17.844 19.000 -0.226 0.000 0.814 260 A HN 0.475 nan 8.150 nan 0.000 0.446 261 F N 0.601 120.538 119.950 -0.021 0.000 2.102 261 F HA -0.135 4.391 4.527 -0.003 0.000 0.298 261 F C 1.923 177.860 175.800 0.228 0.000 1.105 261 F CA 1.745 59.873 58.000 0.213 0.000 1.239 261 F CB -0.262 38.877 39.000 0.232 0.000 0.991 261 F HN 0.153 nan 8.300 nan 0.000 0.474 262 L N 0.167 121.564 121.223 0.291 0.000 1.989 262 L HA -0.270 4.069 4.340 -0.003 0.000 0.211 262 L C 2.503 179.434 176.870 0.100 0.000 1.071 262 L CA 1.761 56.739 54.840 0.231 0.000 0.749 262 L CB -0.940 41.266 42.059 0.246 0.000 0.890 262 L HN 0.164 nan 8.230 nan 0.000 0.431 263 I N -0.885 119.714 120.570 0.048 0.000 2.248 263 I HA -0.375 3.793 4.170 -0.003 0.000 0.248 263 I C 2.605 178.803 176.117 0.134 0.000 1.107 263 I CA 1.176 62.509 61.300 0.056 0.000 1.373 263 I CB -0.483 37.533 38.000 0.027 0.000 1.055 263 I HN 0.422 nan 8.210 nan 0.000 0.418 264 C N -0.632 118.591 119.300 -0.128 0.000 2.468 264 C HA -0.094 4.365 4.460 -0.003 0.000 0.277 264 C C 2.103 176.684 174.990 -0.682 0.000 1.400 264 C CA 0.440 59.173 59.018 -0.476 0.000 1.770 264 C CB -1.100 26.165 27.740 -0.793 0.000 1.905 264 C HN 0.672 nan 8.230 nan 0.000 0.519 265 W N -2.507 118.667 121.300 -0.211 0.000 2.942 265 W HA 0.278 4.936 4.660 -0.004 0.000 0.260 265 W C 1.730 178.232 176.519 -0.027 0.000 1.101 265 W CA -0.390 56.835 57.345 -0.201 0.000 1.436 265 W CB -0.404 28.729 29.460 -0.545 0.000 0.883 265 W HN -0.077 nan 8.180 nan 0.000 0.646 266 L N 2.144 123.503 121.223 0.226 0.000 2.046 266 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 266 L C -0.119 176.838 176.870 0.146 0.000 1.077 266 L CA 1.938 56.903 54.840 0.209 0.000 0.747 266 L CB -2.344 39.844 42.059 0.216 0.000 0.896 266 L HN -0.182 nan 8.230 nan 0.000 0.432 267 P HA -0.262 nan 4.420 nan 0.000 0.216 267 P C 1.587 178.935 177.300 0.080 0.000 1.150 267 P CA 1.693 64.829 63.100 0.060 0.000 0.837 267 P CB -0.110 31.595 31.700 0.008 0.000 0.786 268 Y N 1.322 121.639 120.300 0.029 0.000 2.114 268 Y HA 0.052 4.600 4.550 -0.003 0.000 0.284 268 Y C 2.745 178.663 175.900 0.030 0.000 1.119 268 Y CA 1.904 60.027 58.100 0.039 0.000 1.108 268 Y CB -1.198 37.329 38.460 0.111 0.000 0.995 268 Y HN -0.069 nan 8.280 nan 0.000 0.491 269 A N 0.571 123.471 122.820 0.133 0.000 1.927 269 A HA -0.251 4.067 4.320 -0.003 0.000 0.220 269 A C 2.413 179.991 177.584 -0.010 0.000 1.185 269 A CA 2.227 54.200 52.037 -0.107 0.000 0.639 269 A CB -1.864 16.922 19.000 -0.357 0.000 0.820 269 A HN 0.692 nan 8.150 nan 0.000 0.451 270 G N -0.841 107.976 108.800 0.029 0.000 2.414 270 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.215 270 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.215 270 G C 1.512 176.426 174.900 0.023 0.000 1.188 270 G CA 1.192 46.344 45.100 0.087 0.000 0.783 270 G HN 0.360 nan 8.290 nan 0.000 0.537 271 V N 1.706 121.537 119.914 -0.138 0.000 2.392 271 V HA -0.172 3.946 4.120 -0.003 0.000 0.249 271 V C 3.315 179.250 176.094 -0.265 0.000 1.059 271 V CA 2.058 64.191 62.300 -0.279 0.000 1.051 271 V CB -0.904 30.598 31.823 -0.534 0.000 0.658 271 V HN 0.495 nan 8.190 nan 0.000 0.455 272 A N -0.393 122.178 122.820 -0.416 0.000 1.858 272 A HA -0.237 4.081 4.320 -0.003 0.000 0.216 272 A C 2.117 179.455 177.584 -0.410 0.000 1.190 272 A CA 2.024 53.682 52.037 -0.631 0.000 0.617 272 A CB -0.775 17.680 19.000 -0.908 0.000 0.827 272 A HN 0.481 nan 8.150 nan 0.000 0.443 273 F N -0.737 119.058 119.950 -0.258 0.000 2.126 273 F HA -0.190 4.336 4.527 -0.002 0.000 0.299 273 F C 2.088 177.815 175.800 -0.122 0.000 1.096 273 F CA 1.618 59.418 58.000 -0.334 0.000 1.255 273 F CB -0.701 38.047 39.000 -0.419 0.000 0.997 273 F HN 0.421 nan 8.300 nan 0.000 0.479 274 Y N 0.843 121.035 120.300 -0.180 0.000 2.014 274 Y HA -0.323 4.225 4.550 -0.003 0.000 0.270 274 Y C 2.340 178.097 175.900 -0.239 0.000 1.145 274 Y CA 2.406 60.372 58.100 -0.223 0.000 1.106 274 Y CB -0.942 37.426 38.460 -0.153 0.000 0.968 274 Y HN 0.107 nan 8.280 nan 0.000 0.484 275 I N -0.648 119.813 120.570 -0.182 0.000 2.113 275 I HA -0.395 3.773 4.170 -0.003 0.000 0.242 275 I C 2.355 178.304 176.117 -0.280 0.000 1.057 275 I CA 1.958 63.052 61.300 -0.343 0.000 1.314 275 I CB -0.755 36.996 38.000 -0.415 0.000 1.022 275 I HN 0.333 nan 8.210 nan 0.000 0.408 276 F N 2.101 121.799 119.950 -0.421 0.000 2.115 276 F HA -0.293 4.232 4.527 -0.003 0.000 0.300 276 F C 2.596 178.171 175.800 -0.376 0.000 1.092 276 F CA 2.102 59.894 58.000 -0.347 0.000 1.245 276 F CB -0.778 37.978 39.000 -0.406 0.000 0.995 276 F HN 0.185 nan 8.300 nan 0.000 0.481 277 T N -3.405 110.756 114.554 -0.655 0.000 3.163 277 T HA 0.126 4.474 4.350 -0.003 0.000 0.252 277 T C -0.033 174.270 174.700 -0.663 0.000 1.056 277 T CA 0.292 61.963 62.100 -0.714 0.000 0.947 277 T CB -0.681 67.755 68.868 -0.720 0.000 1.016 277 T HN 0.435 nan 8.240 nan 0.000 0.554 278 H N 0.404 119.141 119.070 -0.554 0.000 3.064 278 H HA 0.337 4.891 4.556 -0.003 0.000 0.232 278 H C -0.303 174.907 175.328 -0.197 0.000 1.308 278 H CA -0.818 54.967 56.048 -0.438 0.000 1.010 278 H CB -0.013 29.290 29.762 -0.764 0.000 2.408 278 H HN 0.414 nan 8.280 nan 0.000 0.599 279 Q N 0.032 119.784 119.800 -0.081 0.000 2.386 279 Q HA 0.289 4.627 4.340 -0.003 0.000 0.282 279 Q C 1.149 177.236 176.000 0.144 0.000 1.050 279 Q CA 1.087 56.916 55.803 0.043 0.000 0.918 279 Q CB 0.653 29.361 28.738 -0.050 0.000 1.266 279 Q HN 0.662 nan 8.270 nan 0.000 0.423 280 G N 0.827 109.791 108.800 0.273 0.000 2.245 280 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.264 280 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.264 280 G C 0.405 175.454 174.900 0.249 0.000 0.985 280 G CA 0.431 45.692 45.100 0.269 0.000 0.625 280 G HN 0.814 nan 8.290 nan 0.000 0.536 281 S N -0.343 115.560 115.700 0.339 0.000 2.634 281 S HA 0.440 4.908 4.470 -0.003 0.000 0.254 281 S C 0.024 174.757 174.600 0.223 0.000 1.299 281 S CA 0.341 58.714 58.200 0.288 0.000 0.974 281 S CB 1.299 64.706 63.200 0.345 0.000 1.001 281 S HN 0.231 nan 8.310 nan 0.000 0.584 282 D N 1.170 121.672 120.400 0.170 0.000 2.499 282 D HA 0.391 5.030 4.640 -0.003 0.000 0.225 282 D C -1.144 175.201 176.300 0.075 0.000 1.124 282 D CA -0.555 53.459 54.000 0.024 0.000 0.938 282 D CB -0.718 40.079 40.800 -0.004 0.000 1.014 282 D HN 0.435 nan 8.370 nan 0.000 0.517 283 F N -0.043 119.957 119.950 0.083 0.000 2.522 283 F HA 0.819 5.345 4.527 -0.002 0.000 0.324 283 F C 0.544 176.436 175.800 0.153 0.000 1.077 283 F CA -1.368 56.643 58.000 0.019 0.000 0.944 283 F CB 0.850 39.882 39.000 0.053 0.000 1.175 283 F HN 0.043 nan 8.300 nan 0.000 0.468 284 G N 0.556 109.513 108.800 0.260 0.000 2.537 284 G HA2 0.518 4.476 3.960 -0.003 0.000 0.297 284 G HA3 0.518 4.476 3.960 -0.003 0.000 0.297 284 G C -2.062 173.059 174.900 0.369 0.000 1.310 284 G CA -1.669 43.571 45.100 0.233 0.000 1.027 284 G HN 0.502 nan 8.290 nan 0.000 0.505 285 P HA -0.060 nan 4.420 nan 0.000 0.215 285 P C 1.869 179.284 177.300 0.193 0.000 1.157 285 P CA 0.780 64.015 63.100 0.226 0.000 0.859 285 P CB 0.266 32.036 31.700 0.117 0.000 0.786 286 I N -0.985 119.670 120.570 0.141 0.000 2.361 286 I HA -0.223 3.946 4.170 -0.003 0.000 0.251 286 I C 2.358 178.580 176.117 0.176 0.000 1.133 286 I CA 1.017 62.369 61.300 0.087 0.000 1.413 286 I CB -0.956 37.070 38.000 0.043 0.000 1.073 286 I HN -0.206 nan 8.210 nan 0.000 0.424 287 F N 0.363 120.386 119.950 0.122 0.000 2.184 287 F HA -0.314 4.212 4.527 -0.003 0.000 0.301 287 F C 2.188 178.069 175.800 0.135 0.000 1.076 287 F CA 1.944 60.021 58.000 0.128 0.000 1.295 287 F CB -0.146 38.980 39.000 0.210 0.000 1.026 287 F HN 0.159 nan 8.300 nan 0.000 0.494 288 M N -1.314 118.313 119.600 0.045 0.000 2.638 288 M HA 0.102 4.580 4.480 -0.003 0.000 0.256 288 M C 1.845 178.225 176.300 0.133 0.000 1.282 288 M CA 1.225 56.518 55.300 -0.012 0.000 1.155 288 M CB -0.698 32.007 32.600 0.174 0.000 1.345 288 M HN -0.084 nan 8.290 nan 0.000 0.523 289 T N 1.485 116.126 114.554 0.146 0.000 2.649 289 T HA -0.198 4.150 4.350 -0.003 0.000 0.268 289 T C 1.779 176.570 174.700 0.152 0.000 1.036 289 T CA 2.351 64.540 62.100 0.148 0.000 1.157 289 T CB -0.585 68.250 68.868 -0.056 0.000 0.861 289 T HN 0.425 nan 8.240 nan 0.000 0.445 290 I N 1.623 122.226 120.570 0.054 0.000 2.090 290 I HA -0.115 4.054 4.170 -0.003 0.000 0.236 290 I C -0.293 175.899 176.117 0.125 0.000 1.064 290 I CA 1.197 62.521 61.300 0.041 0.000 1.324 290 I CB -1.451 36.534 38.000 -0.024 0.000 1.044 290 I HN 0.211 nan 8.210 nan 0.000 0.399 291 P HA -0.151 nan 4.420 nan 0.000 0.220 291 P C 1.287 178.750 177.300 0.271 0.000 1.148 291 P CA 1.882 65.094 63.100 0.186 0.000 0.803 291 P CB 0.044 31.812 31.700 0.113 0.000 0.782 292 A N -1.042 121.965 122.820 0.311 0.000 1.929 292 A HA -0.065 4.254 4.320 -0.003 0.000 0.216 292 A C 1.971 179.581 177.584 0.043 0.000 1.176 292 A CA 1.005 53.180 52.037 0.231 0.000 0.628 292 A CB -1.467 17.770 19.000 0.394 0.000 0.816 292 A HN 0.065 nan 8.150 nan 0.000 0.444 293 F N -1.773 118.187 119.950 0.018 0.000 2.387 293 F HA 0.088 4.613 4.527 -0.003 0.000 0.294 293 F C 1.827 177.645 175.800 0.030 0.000 1.093 293 F CA 0.711 58.717 58.000 0.009 0.000 1.420 293 F CB -0.319 38.654 39.000 -0.045 0.000 1.086 293 F HN 0.372 nan 8.300 nan 0.000 0.531 294 F N 1.127 121.102 119.950 0.041 0.000 2.134 294 F HA -0.142 4.383 4.527 -0.003 0.000 0.299 294 F C 2.238 177.973 175.800 -0.109 0.000 1.097 294 F CA 1.319 59.305 58.000 -0.024 0.000 1.264 294 F CB -0.848 38.102 39.000 -0.084 0.000 1.001 294 F HN -0.100 nan 8.300 nan 0.000 0.479 295 A N 0.725 123.249 122.820 -0.493 0.000 2.032 295 A HA -0.259 4.060 4.320 -0.003 0.000 0.221 295 A C 2.168 179.290 177.584 -0.769 0.000 1.165 295 A CA 1.887 53.357 52.037 -0.945 0.000 0.645 295 A CB -0.871 17.490 19.000 -1.065 0.000 0.807 295 A HN 0.561 nan 8.150 nan 0.000 0.453 296 K N -0.196 119.967 120.400 -0.394 0.000 2.519 296 K HA -0.091 4.228 4.320 -0.003 0.000 0.196 296 K C 1.739 178.325 176.600 -0.023 0.000 1.041 296 K CA 1.358 57.578 56.287 -0.111 0.000 0.954 296 K CB -0.408 31.940 32.500 -0.254 0.000 0.774 296 K HN 0.779 nan 8.250 nan 0.000 0.480 297 T N -1.312 113.112 114.554 -0.216 0.000 3.051 297 T HA -0.108 4.240 4.350 -0.003 0.000 0.269 297 T C 1.894 176.626 174.700 0.053 0.000 1.127 297 T CA 1.198 63.239 62.100 -0.098 0.000 1.107 297 T CB -0.295 68.450 68.868 -0.205 0.000 0.898 297 T HN 0.195 nan 8.240 nan 0.000 0.517 298 S N 1.658 117.341 115.700 -0.028 0.000 2.442 298 S HA 0.139 4.608 4.470 -0.003 0.000 0.236 298 S C 2.102 176.651 174.600 -0.085 0.000 1.007 298 S CA 0.480 58.742 58.200 0.102 0.000 0.965 298 S CB -0.649 62.639 63.200 0.146 0.000 0.773 298 S HN 0.725 nan 8.310 nan 0.000 0.504 299 A N 0.052 122.842 122.820 -0.050 0.000 2.259 299 A HA 0.577 4.895 4.320 -0.003 0.000 0.208 299 A C 1.690 179.194 177.584 -0.134 0.000 1.201 299 A CA 0.569 52.512 52.037 -0.156 0.000 0.824 299 A CB -0.167 18.622 19.000 -0.351 0.000 0.838 299 A HN 0.698 nan 8.150 nan 0.000 0.485 300 V N -1.926 117.922 119.914 -0.110 0.000 3.119 300 V HA 0.019 4.137 4.120 -0.003 0.000 0.245 300 V C 1.653 177.717 176.094 -0.049 0.000 1.598 300 V CA 0.863 63.122 62.300 -0.069 0.000 1.116 300 V CB -0.717 31.103 31.823 -0.005 0.000 0.981 300 V HN 0.649 nan 8.190 nan 0.000 0.430 301 Y N 1.216 121.507 120.300 -0.016 0.000 2.256 301 Y HA -0.096 4.452 4.550 -0.003 0.000 0.288 301 Y C 1.860 177.777 175.900 0.028 0.000 1.155 301 Y CA 2.217 60.320 58.100 0.005 0.000 1.203 301 Y CB -1.303 37.150 38.460 -0.012 0.000 0.980 301 Y HN 0.379 nan 8.280 nan 0.000 0.530 302 N N 1.601 119.974 118.700 -0.545 0.000 2.018 302 N HA -0.132 4.607 4.740 -0.003 0.000 0.196 302 N C -0.821 174.662 175.510 -0.046 0.000 1.043 302 N CA 2.500 55.380 53.050 -0.284 0.000 0.856 302 N CB -1.408 36.843 38.487 -0.394 0.000 1.042 302 N HN 0.297 nan 8.380 nan 0.000 0.423 303 P HA -0.113 nan 4.420 nan 0.000 0.216 303 P C 1.295 178.687 177.300 0.154 0.000 1.150 303 P CA 0.836 63.990 63.100 0.091 0.000 0.843 303 P CB 0.091 31.834 31.700 0.070 0.000 0.787 304 V N -0.197 119.789 119.914 0.119 0.000 2.261 304 V HA -0.253 3.865 4.120 -0.003 0.000 0.246 304 V C 2.355 178.537 176.094 0.146 0.000 1.047 304 V CA 1.746 64.122 62.300 0.127 0.000 1.015 304 V CB -1.228 30.670 31.823 0.124 0.000 0.642 304 V HN 0.069 nan 8.190 nan 0.000 0.446 305 I N -1.029 119.641 120.570 0.167 0.000 2.208 305 I HA -0.298 3.870 4.170 -0.003 0.000 0.245 305 I C 2.504 178.735 176.117 0.191 0.000 1.097 305 I CA 2.076 63.475 61.300 0.164 0.000 1.363 305 I CB -0.568 37.537 38.000 0.175 0.000 1.051 305 I HN 0.337 nan 8.210 nan 0.000 0.413 306 Y N 1.764 122.072 120.300 0.012 0.000 2.114 306 Y HA -0.197 4.351 4.550 -0.003 0.000 0.284 306 Y C 2.364 178.311 175.900 0.078 0.000 1.143 306 Y CA 1.385 59.464 58.100 -0.035 0.000 1.135 306 Y CB -0.444 37.898 38.460 -0.198 0.000 0.980 306 Y HN 0.037 nan 8.280 nan 0.000 0.499 307 I N -0.641 120.015 120.570 0.143 0.000 2.546 307 I HA -0.282 3.887 4.170 -0.003 0.000 0.255 307 I C 1.880 178.033 176.117 0.060 0.000 1.163 307 I CA 0.696 62.056 61.300 0.100 0.000 1.457 307 I CB -0.263 37.805 38.000 0.113 0.000 1.092 307 I HN 0.219 nan 8.210 nan 0.000 0.434 308 M N -0.553 119.095 119.600 0.081 0.000 2.334 308 M HA 0.025 4.503 4.480 -0.003 0.000 0.266 308 M C 1.798 178.135 176.300 0.061 0.000 1.082 308 M CA 1.522 56.860 55.300 0.063 0.000 1.141 308 M CB -0.550 32.093 32.600 0.071 0.000 1.380 308 M HN 0.210 nan 8.290 nan 0.000 0.440 309 M N -0.912 118.738 119.600 0.083 0.000 2.484 309 M HA 0.175 4.653 4.480 -0.003 0.000 0.307 309 M C 0.140 176.492 176.300 0.087 0.000 1.149 309 M CA 0.027 55.376 55.300 0.082 0.000 0.972 309 M CB 0.380 33.036 32.600 0.094 0.000 1.400 309 M HN 0.066 nan 8.290 nan 0.000 0.508 310 N N 1.221 119.961 118.700 0.067 0.000 2.690 310 N HA 0.134 4.872 4.740 -0.003 0.000 0.255 310 N C 0.405 175.923 175.510 0.013 0.000 1.195 310 N CA 0.045 53.130 53.050 0.059 0.000 0.790 310 N CB 0.897 39.430 38.487 0.078 0.000 1.216 310 N HN 0.005 nan 8.380 nan 0.000 0.528 311 K N 1.201 121.609 120.400 0.014 0.000 2.059 311 K HA -0.239 4.079 4.320 -0.003 0.000 0.212 311 K C 1.503 178.083 176.600 -0.034 0.000 1.050 311 K CA 1.523 57.803 56.287 -0.012 0.000 0.927 311 K CB 0.060 32.559 32.500 -0.002 0.000 0.714 311 K HN 0.662 nan 8.250 nan 0.000 0.447 312 Q N -0.706 119.091 119.800 -0.006 0.000 2.045 312 Q HA -0.220 4.118 4.340 -0.003 0.000 0.206 312 Q C 2.139 178.102 176.000 -0.061 0.000 0.991 312 Q CA 1.965 57.760 55.803 -0.014 0.000 0.851 312 Q CB -0.267 28.495 28.738 0.040 0.000 0.911 312 Q HN 0.271 nan 8.270 nan 0.000 0.418 313 F N 0.897 120.705 119.950 -0.238 0.000 2.113 313 F HA -0.102 4.424 4.527 -0.003 0.000 0.297 313 F C 2.569 178.172 175.800 -0.328 0.000 1.103 313 F CA 1.808 59.579 58.000 -0.381 0.000 1.248 313 F CB -0.370 38.119 39.000 -0.851 0.000 0.999 313 F HN 0.013 nan 8.300 nan 0.000 0.475 314 R N 0.505 120.844 120.500 -0.269 0.000 2.112 314 R HA -0.254 4.084 4.340 -0.003 0.000 0.242 314 R C 2.108 178.232 176.300 -0.292 0.000 1.137 314 R CA 2.463 58.406 56.100 -0.263 0.000 0.944 314 R CB -0.779 29.453 30.300 -0.113 0.000 0.857 314 R HN 0.435 nan 8.270 nan 0.000 0.435 315 N N -0.762 117.805 118.700 -0.220 0.000 2.043 315 N HA -0.187 4.551 4.740 -0.003 0.000 0.193 315 N C 1.896 177.248 175.510 -0.263 0.000 1.037 315 N CA 1.643 54.580 53.050 -0.187 0.000 0.851 315 N CB -0.146 38.265 38.487 -0.125 0.000 1.027 315 N HN 0.326 nan 8.380 nan 0.000 0.422 316 C N 0.819 119.899 119.300 -0.368 0.000 2.419 316 C HA -0.077 4.381 4.460 -0.003 0.000 0.281 316 C C 2.676 177.276 174.990 -0.651 0.000 1.336 316 C CA 0.356 59.028 59.018 -0.577 0.000 1.770 316 C CB -1.072 26.256 27.740 -0.685 0.000 1.929 316 C HN 0.537 nan 8.230 nan 0.000 0.509 317 M N 1.070 120.262 119.600 -0.679 0.000 2.091 317 M HA -0.136 4.342 4.480 -0.003 0.000 0.259 317 M C 2.368 178.487 176.300 -0.303 0.000 1.076 317 M CA 2.356 57.290 55.300 -0.609 0.000 1.111 317 M CB -0.658 31.493 32.600 -0.748 0.000 1.291 317 M HN 0.193 nan 8.290 nan 0.000 0.417 318 V N 0.484 120.248 119.914 -0.250 0.000 2.453 318 V HA -0.258 3.860 4.120 -0.003 0.000 0.252 318 V C 1.974 178.010 176.094 -0.097 0.000 1.068 318 V CA 2.850 65.063 62.300 -0.144 0.000 1.070 318 V CB -1.011 30.740 31.823 -0.119 0.000 0.664 318 V HN 0.773 nan 8.190 nan 0.000 0.461 319 T N 0.054 114.542 114.554 -0.110 0.000 2.849 319 T HA -0.166 4.183 4.350 -0.003 0.000 0.270 319 T C 1.716 176.442 174.700 0.043 0.000 1.066 319 T CA 2.242 64.326 62.100 -0.026 0.000 1.130 319 T CB -0.386 68.475 68.868 -0.011 0.000 0.864 319 T HN 0.711 nan 8.240 nan 0.000 0.481 320 T N 1.231 115.813 114.554 0.047 0.000 3.035 320 T HA 0.271 4.619 4.350 -0.003 0.000 0.259 320 T C 1.872 176.577 174.700 0.007 0.000 1.078 320 T CA 0.259 62.414 62.100 0.092 0.000 1.132 320 T CB -0.012 68.956 68.868 0.166 0.000 0.900 320 T HN 0.250 nan 8.240 nan 0.000 0.480 321 L N 0.179 121.380 121.223 -0.037 0.000 2.131 321 L HA 0.044 4.382 4.340 -0.003 0.000 0.206 321 L C 2.070 178.918 176.870 -0.037 0.000 1.087 321 L CA 0.677 55.486 54.840 -0.052 0.000 0.767 321 L CB -0.236 41.782 42.059 -0.068 0.000 0.917 321 L HN 0.291 nan 8.230 nan 0.000 0.441 322 C N -1.081 118.201 119.300 -0.029 0.000 2.573 322 C HA 0.062 4.520 4.460 -0.003 0.000 0.273 322 C C 1.807 176.790 174.990 -0.012 0.000 1.346 322 C CA -0.217 58.788 59.018 -0.022 0.000 1.702 322 C CB -1.654 26.072 27.740 -0.023 0.000 1.751 322 C HN 0.842 nan 8.230 nan 0.000 0.583 323 C N -0.808 118.488 119.300 -0.006 0.000 4.570 323 C HA -0.198 4.260 4.460 -0.003 0.000 0.280 323 C C 1.781 176.774 174.990 0.006 0.000 1.622 323 C CA 1.157 60.176 59.018 0.002 0.000 1.837 323 C CB -2.332 25.407 27.740 -0.003 0.000 1.869 323 C HN 1.074 nan 8.230 nan 0.000 0.686 324 G N -0.891 107.911 108.800 0.003 0.000 2.227 324 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.168 324 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.168 324 G C 0.271 175.169 174.900 -0.003 0.000 1.006 324 G CA 0.219 45.322 45.100 0.004 0.000 0.684 324 G HN 0.577 nan 8.290 nan 0.000 0.489 325 K N 1.274 121.671 120.400 -0.006 0.000 2.630 325 K HA 0.099 4.417 4.320 -0.003 0.000 0.204 325 K C 1.223 177.816 176.600 -0.011 0.000 1.024 325 K CA 0.366 56.648 56.287 -0.008 0.000 1.157 325 K CB -0.330 32.165 32.500 -0.008 0.000 0.899 325 K HN 0.792 nan 8.250 nan 0.000 0.501 326 N N 0.000 118.692 118.700 -0.013 0.000 1.763 326 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 326 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 326 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 326 N HN 0.000 nan 8.380 nan 0.000 0.667