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 2ped_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAQQQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNPLGD DEASTTVSKT ETSQVAPA 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 N N 0.244 118.943 118.700 -0.002 0.000 2.331 2 N HA 0.079 4.819 4.740 0.000 0.000 0.180 2 N C 0.758 176.229 175.510 -0.064 0.000 1.019 2 N CA 1.100 54.122 53.050 -0.048 0.000 0.881 2 N CB 0.694 39.146 38.487 -0.060 0.000 0.972 2 N HN 0.806 nan 8.380 nan 0.000 0.435 3 G N -1.130 107.659 108.800 -0.018 0.000 2.818 3 G HA2 0.441 4.401 3.960 0.000 0.000 0.286 3 G HA3 0.441 4.401 3.960 0.000 0.000 0.286 3 G C -1.223 173.541 174.900 -0.227 0.000 1.364 3 G CA -0.294 44.701 45.100 -0.175 0.000 0.938 3 G HN -0.104 nan 8.290 nan 0.000 0.490 4 T N 0.993 115.353 114.554 -0.323 0.000 3.029 4 T HA 0.325 4.675 4.350 0.000 0.000 0.346 4 T C 0.019 174.576 174.700 -0.238 0.000 1.211 4 T CA -0.259 61.754 62.100 -0.145 0.000 1.009 4 T CB 0.740 69.641 68.868 0.054 0.000 1.084 4 T HN 0.554 nan 8.240 nan 0.000 0.536 5 E N 2.632 122.725 120.200 -0.177 0.000 2.316 5 E HA 0.474 4.824 4.350 0.000 0.000 0.275 5 E C 0.297 176.688 176.600 -0.347 0.000 1.029 5 E CA -0.481 55.864 56.400 -0.092 0.000 0.871 5 E CB 0.551 30.364 29.700 0.189 0.000 1.022 5 E HN 0.673 nan 8.360 nan 0.000 0.418 6 G N 3.303 111.546 108.800 -0.927 0.000 2.735 6 G HA2 0.342 4.302 3.960 0.000 0.000 0.301 6 G HA3 0.342 4.302 3.960 0.000 0.000 0.301 6 G C -1.940 172.530 174.900 -0.717 0.000 1.279 6 G CA -1.073 43.244 45.100 -1.304 0.000 1.019 6 G HN 0.515 nan 8.290 nan 0.000 0.497 7 P HA -0.043 nan 4.420 nan 0.000 0.225 7 P C 0.667 177.878 177.300 -0.149 0.000 1.156 7 P CA 1.002 63.997 63.100 -0.175 0.000 0.787 7 P CB 0.536 32.210 31.700 -0.043 0.000 0.802 8 N N -1.870 116.798 118.700 -0.054 0.000 2.273 8 N HA 0.123 4.863 4.740 0.000 0.000 0.192 8 N C 0.201 175.942 175.510 0.386 0.000 1.132 8 N CA -0.114 53.075 53.050 0.231 0.000 0.887 8 N CB 0.518 39.328 38.487 0.538 0.000 1.048 8 N HN 0.053 nan 8.380 nan 0.000 0.490 9 F N -2.265 117.788 119.950 0.172 0.000 2.894 9 F HA 0.515 5.042 4.527 0.000 0.000 0.332 9 F C -1.627 174.253 175.800 0.133 0.000 1.192 9 F CA -1.249 56.821 58.000 0.117 0.000 0.980 9 F CB 0.991 40.013 39.000 0.036 0.000 1.448 9 F HN -0.267 nan 8.300 nan 0.000 0.514 10 Y N 1.395 121.834 120.300 0.232 0.000 2.347 10 Y HA 0.566 5.116 4.550 0.000 0.000 0.339 10 Y C -1.764 174.246 175.900 0.183 0.000 1.152 10 Y CA -1.053 57.127 58.100 0.132 0.000 1.321 10 Y CB 0.960 39.437 38.460 0.029 0.000 1.137 10 Y HN 0.617 nan 8.280 nan 0.000 0.486 11 V N 7.534 127.434 119.914 -0.023 0.000 2.508 11 V HA 0.242 4.362 4.120 0.000 0.000 0.281 11 V C -1.751 174.292 176.094 -0.086 0.000 1.041 11 V CA -1.357 60.959 62.300 0.027 0.000 1.016 11 V CB 1.088 32.992 31.823 0.136 0.000 0.984 11 V HN 0.618 nan 8.190 nan 0.000 0.478 12 P HA 0.174 nan 4.420 nan 0.000 0.228 12 P C -0.769 176.683 177.300 0.253 0.000 1.748 12 P CA 0.266 63.512 63.100 0.243 0.000 0.909 12 P CB -0.376 31.630 31.700 0.511 0.000 1.882 13 F N -0.213 119.737 119.950 0.001 0.000 2.596 13 F HA 0.366 4.893 4.527 0.000 0.000 0.311 13 F C -0.039 175.767 175.800 0.010 0.000 1.116 13 F CA -0.742 57.288 58.000 0.051 0.000 0.957 13 F CB 2.068 41.175 39.000 0.178 0.000 1.250 13 F HN -0.285 nan 8.300 nan 0.000 0.444 14 S N 2.689 118.196 115.700 -0.323 0.000 2.572 14 S HA 0.113 4.584 4.470 0.000 0.000 0.279 14 S C 0.265 174.837 174.600 -0.047 0.000 1.341 14 S CA -0.069 58.019 58.200 -0.188 0.000 1.043 14 S CB 0.333 63.380 63.200 -0.254 0.000 0.887 14 S HN 0.686 nan 8.310 nan 0.000 0.516 15 N N 1.929 120.629 118.700 -0.001 0.000 2.389 15 N HA 0.201 4.941 4.740 0.000 0.000 0.260 15 N C 1.016 176.522 175.510 -0.006 0.000 1.191 15 N CA -0.145 52.922 53.050 0.028 0.000 0.885 15 N CB 0.089 38.591 38.487 0.026 0.000 1.162 15 N HN 0.610 nan 8.380 nan 0.000 0.512 16 K N -0.906 119.476 120.400 -0.029 0.000 2.097 16 K HA -0.075 4.246 4.320 0.000 0.000 0.206 16 K C 1.097 177.687 176.600 -0.016 0.000 1.049 16 K CA 1.653 57.922 56.287 -0.029 0.000 0.933 16 K CB 0.037 32.509 32.500 -0.047 0.000 0.717 16 K HN 0.336 nan 8.250 nan 0.000 0.442 17 T N -2.602 111.950 114.554 -0.004 0.000 3.169 17 T HA 0.137 4.487 4.350 0.000 0.000 0.250 17 T C 0.999 175.692 174.700 -0.013 0.000 1.111 17 T CA 0.337 62.440 62.100 0.004 0.000 1.010 17 T CB 0.037 68.926 68.868 0.035 0.000 0.984 17 T HN 0.333 nan 8.240 nan 0.000 0.537 18 G N 0.713 109.500 108.800 -0.021 0.000 2.390 18 G HA2 -0.228 3.733 3.960 0.000 0.000 0.299 18 G HA3 -0.228 3.733 3.960 0.000 0.000 0.299 18 G C 0.551 175.390 174.900 -0.101 0.000 1.002 18 G CA 0.371 45.443 45.100 -0.047 0.000 0.979 18 G HN 0.753 nan 8.290 nan 0.000 0.513 19 V N -0.479 119.345 119.914 -0.150 0.000 3.528 19 V HA 0.310 4.430 4.120 0.000 0.000 0.294 19 V C 1.156 176.798 176.094 -0.754 0.000 1.404 19 V CA 0.441 62.550 62.300 -0.319 0.000 1.065 19 V CB 0.621 32.318 31.823 -0.211 0.000 0.904 19 V HN 0.268 nan 8.190 nan 0.000 0.435 20 V N 2.662 122.256 119.914 -0.534 0.000 2.498 20 V HA 0.484 4.604 4.120 0.000 0.000 0.279 20 V C 0.238 176.130 176.094 -0.337 0.000 1.048 20 V CA -0.154 61.794 62.300 -0.587 0.000 0.967 20 V CB 1.146 32.936 31.823 -0.055 0.000 0.988 20 V HN 0.430 nan 8.190 nan 0.000 0.473 21 R N 2.364 122.715 120.500 -0.248 0.000 2.725 21 R HA 0.446 4.786 4.340 0.000 0.000 0.277 21 R C -0.435 175.719 176.300 -0.244 0.000 0.987 21 R CA -0.685 55.314 56.100 -0.169 0.000 0.901 21 R CB 1.983 32.172 30.300 -0.184 0.000 1.207 21 R HN 0.684 nan 8.270 nan 0.000 0.463 22 S N 2.832 118.321 115.700 -0.352 0.000 2.575 22 S HA 0.021 4.491 4.470 0.000 0.000 0.295 22 S C -1.289 172.993 174.600 -0.530 0.000 1.267 22 S CA -0.860 56.898 58.200 -0.737 0.000 1.074 22 S CB 0.417 63.436 63.200 -0.302 0.000 0.829 22 S HN 0.442 nan 8.310 nan 0.000 0.497 23 P HA 0.082 nan 4.420 nan 0.000 0.252 23 P C -0.031 177.138 177.300 -0.218 0.000 1.265 23 P CA 0.427 63.293 63.100 -0.391 0.000 0.775 23 P CB -0.201 31.250 31.700 -0.415 0.000 1.128 24 F N -0.583 119.412 119.950 0.076 0.000 2.688 24 F HA 0.328 4.855 4.527 0.000 0.000 0.310 24 F C 1.696 177.618 175.800 0.203 0.000 1.098 24 F CA 0.036 58.178 58.000 0.236 0.000 1.228 24 F CB 0.455 39.548 39.000 0.155 0.000 1.042 24 F HN -0.107 nan 8.300 nan 0.000 0.557 25 E N -0.408 119.840 120.200 0.081 0.000 2.555 25 E HA 0.538 4.888 4.350 0.000 0.000 0.209 25 E C 0.146 176.299 176.600 -0.745 0.000 0.847 25 E CA 0.090 56.394 56.400 -0.161 0.000 1.438 25 E CB 1.148 30.803 29.700 -0.075 0.000 1.420 25 E HN 0.073 nan 8.360 nan 0.000 0.755 26 A N 1.204 123.391 122.820 -1.054 0.000 2.612 26 A HA 0.588 4.909 4.320 0.000 0.000 0.293 26 A C -2.914 174.113 177.584 -0.929 0.000 1.075 26 A CA -1.500 49.879 52.037 -1.096 0.000 0.680 26 A CB 0.862 19.565 19.000 -0.495 0.000 1.279 26 A HN -0.204 nan 8.150 nan 0.000 0.411 27 P HA 0.063 nan 4.420 nan 0.000 0.267 27 P C -0.285 176.629 177.300 -0.643 0.000 1.195 27 P CA 0.392 63.080 63.100 -0.687 0.000 0.773 27 P CB 0.409 31.601 31.700 -0.847 0.000 0.837 28 Q N 1.277 120.560 119.800 -0.861 0.000 2.189 28 Q HA 0.092 4.432 4.340 0.000 0.000 0.221 28 Q C 0.460 175.977 176.000 -0.805 0.000 0.848 28 Q CA -0.033 55.309 55.803 -0.769 0.000 1.007 28 Q CB -0.043 28.405 28.738 -0.484 0.000 1.116 28 Q HN 0.538 nan 8.270 nan 0.000 0.481 29 Y N -0.222 119.755 120.300 -0.539 0.000 2.651 29 Y HA -0.214 4.336 4.550 0.000 0.000 0.293 29 Y C 1.729 177.493 175.900 -0.227 0.000 1.151 29 Y CA 0.418 58.298 58.100 -0.366 0.000 1.362 29 Y CB -0.981 37.311 38.460 -0.280 0.000 0.973 29 Y HN 0.338 nan 8.280 nan 0.000 0.561 30 Y N -3.020 117.205 120.300 -0.124 0.000 2.529 30 Y HA 0.251 4.801 4.550 0.000 0.000 0.290 30 Y C 1.229 176.891 175.900 -0.398 0.000 1.177 30 Y CA 0.069 58.042 58.100 -0.212 0.000 1.305 30 Y CB -0.906 37.389 38.460 -0.276 0.000 1.047 30 Y HN 0.054 nan 8.280 nan 0.000 0.522 31 L N 0.310 121.096 121.223 -0.729 0.000 2.463 31 L HA 0.567 4.907 4.340 0.000 0.000 0.219 31 L C 0.764 177.533 176.870 -0.169 0.000 1.088 31 L CA 0.289 54.793 54.840 -0.560 0.000 0.849 31 L CB 0.229 41.972 42.059 -0.527 0.000 1.012 31 L HN 0.300 nan 8.230 nan 0.000 0.468 32 A N -0.863 121.919 122.820 -0.063 0.000 2.597 32 A HA 0.460 4.780 4.320 0.000 0.000 0.292 32 A C -1.064 176.517 177.584 -0.005 0.000 1.057 32 A CA -0.790 51.206 52.037 -0.069 0.000 0.674 32 A CB 0.846 19.705 19.000 -0.234 0.000 1.278 32 A HN -0.086 nan 8.150 nan 0.000 0.416 33 E N 0.781 120.893 120.200 -0.148 0.000 2.467 33 E HA 0.059 4.409 4.350 0.000 0.000 0.264 33 E C -1.720 174.789 176.600 -0.153 0.000 1.020 33 E CA -1.097 55.206 56.400 -0.161 0.000 0.945 33 E CB 0.103 29.625 29.700 -0.297 0.000 0.942 33 E HN 0.294 nan 8.360 nan 0.000 0.449 34 P HA -0.126 nan 4.420 nan 0.000 0.221 34 P C 1.416 178.680 177.300 -0.060 0.000 1.150 34 P CA 1.124 64.085 63.100 -0.230 0.000 0.800 34 P CB -0.104 31.239 31.700 -0.595 0.000 0.787 35 W N 0.729 122.000 121.300 -0.048 0.000 2.363 35 W HA -0.161 4.499 4.660 0.000 0.000 0.296 35 W C 1.180 177.683 176.519 -0.026 0.000 1.212 35 W CA 0.893 58.211 57.345 -0.045 0.000 1.260 35 W CB -1.611 27.817 29.460 -0.053 0.000 1.131 35 W HN 0.079 nan 8.180 nan 0.000 0.530 36 Q N 0.021 119.307 119.800 -0.856 0.000 2.226 36 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 36 Q C 2.076 177.781 176.000 -0.491 0.000 0.975 36 Q CA 1.687 56.920 55.803 -0.949 0.000 0.866 36 Q CB -0.673 27.293 28.738 -1.286 0.000 0.915 36 Q HN 0.287 nan 8.270 nan 0.000 0.440 37 F N 0.729 120.499 119.950 -0.301 0.000 2.206 37 F HA -0.112 4.415 4.527 0.000 0.000 0.298 37 F C 2.545 178.272 175.800 -0.122 0.000 1.090 37 F CA 0.999 58.893 58.000 -0.177 0.000 1.323 37 F CB -0.148 38.847 39.000 -0.009 0.000 1.028 37 F HN -0.080 nan 8.300 nan 0.000 0.492 38 S N -0.032 115.729 115.700 0.102 0.000 2.370 38 S HA -0.222 4.248 4.470 0.000 0.000 0.226 38 S C 2.160 176.795 174.600 0.059 0.000 1.033 38 S CA 1.045 59.285 58.200 0.067 0.000 1.011 38 S CB -0.297 62.951 63.200 0.080 0.000 0.852 38 S HN 0.216 nan 8.310 nan 0.000 0.457 39 M N 1.124 120.755 119.600 0.053 0.000 2.115 39 M HA -0.126 4.354 4.480 0.000 0.000 0.258 39 M C 2.154 178.453 176.300 -0.001 0.000 1.071 39 M CA 1.642 56.969 55.300 0.046 0.000 1.100 39 M CB -1.421 31.166 32.600 -0.022 0.000 1.292 39 M HN 0.322 nan 8.290 nan 0.000 0.415 40 L N -0.489 120.645 121.223 -0.149 0.000 2.013 40 L HA -0.252 4.089 4.340 0.000 0.000 0.212 40 L C 2.659 179.587 176.870 0.097 0.000 1.073 40 L CA 1.516 56.247 54.840 -0.182 0.000 0.753 40 L CB -0.948 40.814 42.059 -0.494 0.000 0.890 40 L HN 0.353 nan 8.230 nan 0.000 0.432 41 A N -0.154 122.712 122.820 0.077 0.000 1.877 41 A HA -0.187 4.134 4.320 0.000 0.000 0.216 41 A C 2.511 180.192 177.584 0.162 0.000 1.186 41 A CA 1.823 53.929 52.037 0.115 0.000 0.620 41 A CB -0.747 18.280 19.000 0.046 0.000 0.822 41 A HN 0.429 nan 8.150 nan 0.000 0.443 42 A N -1.650 121.256 122.820 0.142 0.000 1.972 42 A HA -0.078 4.242 4.320 0.000 0.000 0.219 42 A C 2.105 179.857 177.584 0.280 0.000 1.169 42 A CA 1.668 53.816 52.037 0.185 0.000 0.635 42 A CB -0.757 18.325 19.000 0.136 0.000 0.810 42 A HN 0.747 nan 8.150 nan 0.000 0.446 43 Y N 0.201 120.567 120.300 0.110 0.000 2.089 43 Y HA -0.237 4.314 4.550 0.000 0.000 0.282 43 Y C 2.281 178.242 175.900 0.103 0.000 1.139 43 Y CA 2.253 60.410 58.100 0.096 0.000 1.123 43 Y CB -0.301 38.195 38.460 0.060 0.000 0.980 43 Y HN 0.225 nan 8.280 nan 0.000 0.493 44 M N -0.649 119.013 119.600 0.103 0.000 2.202 44 M HA -0.195 4.285 4.480 0.000 0.000 0.262 44 M C 2.167 178.473 176.300 0.010 0.000 1.063 44 M CA 1.315 56.582 55.300 -0.055 0.000 1.097 44 M CB -1.827 30.833 32.600 0.100 0.000 1.382 44 M HN 0.474 nan 8.290 nan 0.000 0.413 45 F N 1.243 121.187 119.950 -0.010 0.000 2.102 45 F HA -0.171 4.356 4.527 0.000 0.000 0.298 45 F C 2.010 177.803 175.800 -0.012 0.000 1.105 45 F CA 1.525 59.533 58.000 0.013 0.000 1.239 45 F CB -0.408 38.613 39.000 0.034 0.000 0.991 45 F HN 0.013 nan 8.300 nan 0.000 0.474 46 L N -0.281 120.898 121.223 -0.073 0.000 2.017 46 L HA -0.238 4.102 4.340 0.000 0.000 0.208 46 L C 2.616 179.353 176.870 -0.221 0.000 1.073 46 L CA 1.185 55.922 54.840 -0.171 0.000 0.745 46 L CB -0.934 41.112 42.059 -0.021 0.000 0.894 46 L HN 0.212 nan 8.230 nan 0.000 0.432 47 L N -0.249 120.808 121.223 -0.278 0.000 2.081 47 L HA -0.274 4.067 4.340 0.000 0.000 0.212 47 L C 2.521 179.335 176.870 -0.093 0.000 1.080 47 L CA 1.515 56.211 54.840 -0.240 0.000 0.754 47 L CB -0.328 41.485 42.059 -0.410 0.000 0.893 47 L HN 0.289 nan 8.230 nan 0.000 0.433 48 I N -0.858 119.653 120.570 -0.098 0.000 2.252 48 I HA -0.333 3.837 4.170 0.000 0.000 0.245 48 I C 2.499 178.544 176.117 -0.119 0.000 1.102 48 I CA 1.269 62.523 61.300 -0.075 0.000 1.385 48 I CB -0.093 37.862 38.000 -0.076 0.000 1.064 48 I HN 0.321 nan 8.210 nan 0.000 0.414 49 M N 0.020 119.478 119.600 -0.237 0.000 2.557 49 M HA -0.104 4.376 4.480 0.000 0.000 0.259 49 M C 1.740 177.986 176.300 -0.090 0.000 1.086 49 M CA 1.406 56.583 55.300 -0.204 0.000 1.096 49 M CB 0.303 32.655 32.600 -0.414 0.000 1.424 49 M HN 0.233 nan 8.290 nan 0.000 0.488 50 L N -1.900 119.274 121.223 -0.082 0.000 2.362 50 L HA 0.224 4.564 4.340 0.000 0.000 0.204 50 L C 2.379 179.230 176.870 -0.031 0.000 1.060 50 L CA 0.613 55.424 54.840 -0.048 0.000 0.827 50 L CB -0.520 41.509 42.059 -0.050 0.000 1.027 50 L HN 0.338 nan 8.230 nan 0.000 0.474 51 G N -0.175 108.609 108.800 -0.027 0.000 2.422 51 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 51 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 51 G C 1.387 176.277 174.900 -0.017 0.000 1.140 51 G CA 0.427 45.509 45.100 -0.030 0.000 0.775 51 G HN 0.240 nan 8.290 nan 0.000 0.545 52 F N 3.190 123.056 119.950 -0.139 0.000 2.039 52 F HA 0.043 4.570 4.527 0.000 0.000 0.294 52 F C 0.218 176.047 175.800 0.049 0.000 1.130 52 F CA 0.907 58.854 58.000 -0.089 0.000 1.189 52 F CB -1.122 37.832 39.000 -0.077 0.000 0.983 52 F HN 0.074 nan 8.300 nan 0.000 0.471 53 P HA -0.228 nan 4.420 nan 0.000 0.214 53 P C 2.238 179.423 177.300 -0.192 0.000 1.163 53 P CA 2.247 65.106 63.100 -0.402 0.000 0.889 53 P CB -0.286 31.311 31.700 -0.171 0.000 0.790 54 I N -0.376 120.135 120.570 -0.098 0.000 2.335 54 I HA -0.208 3.962 4.170 0.000 0.000 0.251 54 I C 2.345 178.450 176.117 -0.021 0.000 1.129 54 I CA 1.296 62.574 61.300 -0.036 0.000 1.402 54 I CB -0.570 37.422 38.000 -0.014 0.000 1.069 54 I HN -0.010 nan 8.210 nan 0.000 0.424 55 N N -0.102 118.575 118.700 -0.039 0.000 2.368 55 N HA -0.066 4.674 4.740 0.000 0.000 0.176 55 N C 1.740 177.250 175.510 -0.001 0.000 1.021 55 N CA 0.771 53.811 53.050 -0.016 0.000 0.888 55 N CB 0.043 38.519 38.487 -0.019 0.000 0.995 55 N HN 0.233 nan 8.380 nan 0.000 0.437 56 F N 2.436 122.284 119.950 -0.170 0.000 2.163 56 F HA 0.012 4.539 4.527 0.000 0.000 0.297 56 F C 2.148 177.920 175.800 -0.048 0.000 1.094 56 F CA 0.610 58.527 58.000 -0.138 0.000 1.290 56 F CB -0.341 38.424 39.000 -0.392 0.000 1.017 56 F HN -0.090 nan 8.300 nan 0.000 0.483 57 L N 0.037 121.193 121.223 -0.111 0.000 2.042 57 L HA -0.219 4.121 4.340 0.000 0.000 0.210 57 L C 2.046 178.906 176.870 -0.018 0.000 1.076 57 L CA 2.426 57.209 54.840 -0.095 0.000 0.749 57 L CB -1.293 40.742 42.059 -0.040 0.000 0.893 57 L HN 0.227 nan 8.230 nan 0.000 0.432 58 T N 0.694 115.281 114.554 0.054 0.000 2.674 58 T HA -0.214 4.136 4.350 0.000 0.000 0.265 58 T C 1.861 176.632 174.700 0.119 0.000 1.039 58 T CA 1.617 63.852 62.100 0.224 0.000 1.150 58 T CB -0.412 68.544 68.868 0.146 0.000 0.864 58 T HN 0.311 nan 8.240 nan 0.000 0.427 59 L N 0.427 121.616 121.223 -0.055 0.000 1.997 59 L HA -0.171 4.169 4.340 0.000 0.000 0.216 59 L C 2.169 178.949 176.870 -0.150 0.000 1.074 59 L CA 1.941 56.706 54.840 -0.124 0.000 0.763 59 L CB -1.037 40.900 42.059 -0.205 0.000 0.890 59 L HN 0.321 nan 8.230 nan 0.000 0.434 60 Y N -0.757 119.264 120.300 -0.466 0.000 2.165 60 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 60 Y C 2.311 178.141 175.900 -0.117 0.000 1.155 60 Y CA 2.136 60.012 58.100 -0.373 0.000 1.164 60 Y CB -0.445 37.694 38.460 -0.535 0.000 0.978 60 Y HN 0.079 nan 8.280 nan 0.000 0.513 61 V N -0.630 119.404 119.914 0.201 0.000 2.237 61 V HA -0.337 3.783 4.120 0.000 0.000 0.245 61 V C 2.266 178.474 176.094 0.190 0.000 1.046 61 V CA 2.479 64.894 62.300 0.192 0.000 1.007 61 V CB -1.256 30.557 31.823 -0.018 0.000 0.638 61 V HN 0.450 nan 8.190 nan 0.000 0.445 62 T N 0.154 114.853 114.554 0.241 0.000 2.680 62 T HA -0.233 4.117 4.350 0.000 0.000 0.268 62 T C 1.845 176.570 174.700 0.042 0.000 1.033 62 T CA 1.897 64.104 62.100 0.179 0.000 1.152 62 T CB -0.373 68.547 68.868 0.086 0.000 0.859 62 T HN 0.268 nan 8.240 nan 0.000 0.452 63 V N 1.269 121.158 119.914 -0.043 0.000 2.229 63 V HA -0.207 3.913 4.120 0.000 0.000 0.243 63 V C 2.664 178.690 176.094 -0.113 0.000 1.042 63 V CA 2.091 64.323 62.300 -0.112 0.000 1.000 63 V CB -0.817 30.889 31.823 -0.194 0.000 0.637 63 V HN 0.492 nan 8.190 nan 0.000 0.446 64 Q N -0.114 119.581 119.800 -0.176 0.000 2.197 64 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 64 Q C 0.790 176.668 176.000 -0.203 0.000 0.993 64 Q CA 1.681 57.361 55.803 -0.204 0.000 0.883 64 Q CB -0.175 28.459 28.738 -0.173 0.000 0.916 64 Q HN 0.697 nan 8.270 nan 0.000 0.418 65 H N 0.697 119.726 119.070 -0.068 0.000 2.872 65 H HA 0.081 4.637 4.556 0.000 0.000 0.273 65 H C 0.220 175.528 175.328 -0.034 0.000 1.205 65 H CA -0.331 55.693 56.048 -0.041 0.000 1.342 65 H CB 1.131 30.874 29.762 -0.032 0.000 1.469 65 H HN 0.092 nan 8.280 nan 0.000 0.487 66 K N 1.290 121.691 120.400 0.001 0.000 2.585 66 K HA -0.069 4.251 4.320 0.000 0.000 0.194 66 K C 1.250 177.867 176.600 0.029 0.000 1.037 66 K CA 0.645 56.933 56.287 0.002 0.000 0.964 66 K CB 0.233 32.720 32.500 -0.022 0.000 0.787 66 K HN 0.289 nan 8.250 nan 0.000 0.488 67 K N -0.081 120.354 120.400 0.059 0.000 2.373 67 K HA 0.202 4.523 4.320 0.000 0.000 0.202 67 K C -0.250 176.391 176.600 0.070 0.000 1.025 67 K CA 0.013 56.335 56.287 0.058 0.000 1.115 67 K CB 0.652 33.186 32.500 0.056 0.000 0.858 67 K HN 0.107 nan 8.250 nan 0.000 0.525 68 L N 2.393 123.661 121.223 0.075 0.000 2.352 68 L HA 0.251 4.591 4.340 0.000 0.000 0.272 68 L C 0.628 177.506 176.870 0.014 0.000 1.109 68 L CA -0.126 54.761 54.840 0.078 0.000 0.952 68 L CB 0.304 42.440 42.059 0.128 0.000 1.314 68 L HN -0.164 nan 8.230 nan 0.000 0.427 69 R N 0.332 120.861 120.500 0.049 0.000 2.592 69 R HA 0.139 4.479 4.340 0.000 0.000 0.439 69 R C 0.446 176.885 176.300 0.231 0.000 0.995 69 R CA -0.139 56.005 56.100 0.073 0.000 1.141 69 R CB 0.492 30.879 30.300 0.146 0.000 1.495 69 R HN 0.501 nan 8.270 nan 0.000 0.579 70 T N -1.841 112.814 114.554 0.169 0.000 2.802 70 T HA 0.185 4.535 4.350 0.000 0.000 0.305 70 T C -1.638 173.214 174.700 0.253 0.000 1.053 70 T CA -1.077 61.136 62.100 0.189 0.000 1.058 70 T CB 1.408 70.362 68.868 0.143 0.000 0.988 70 T HN -0.202 nan 8.240 nan 0.000 0.539 71 P HA -0.093 nan 4.420 nan 0.000 0.216 71 P C 1.700 179.082 177.300 0.137 0.000 1.153 71 P CA 0.487 63.681 63.100 0.156 0.000 0.858 71 P CB -0.068 31.652 31.700 0.033 0.000 0.789 72 L N -0.319 120.960 121.223 0.094 0.000 2.012 72 L HA -0.187 4.153 4.340 0.000 0.000 0.210 72 L C 1.876 178.726 176.870 -0.033 0.000 1.073 72 L CA 1.968 56.823 54.840 0.025 0.000 0.748 72 L CB -1.227 40.865 42.059 0.055 0.000 0.891 72 L HN -0.086 nan 8.230 nan 0.000 0.431 73 N N -1.229 117.491 118.700 0.034 0.000 2.104 73 N HA -0.255 4.485 4.740 0.000 0.000 0.190 73 N C 1.857 177.287 175.510 -0.134 0.000 1.024 73 N CA 1.836 54.866 53.050 -0.033 0.000 0.853 73 N CB -0.589 37.903 38.487 0.009 0.000 1.008 73 N HN 0.429 nan 8.380 nan 0.000 0.424 74 Y N 1.311 121.600 120.300 -0.018 0.000 2.114 74 Y HA -0.077 4.473 4.550 0.000 0.000 0.284 74 Y C 2.402 178.282 175.900 -0.034 0.000 1.143 74 Y CA 0.821 58.915 58.100 -0.010 0.000 1.135 74 Y CB -0.300 38.166 38.460 0.011 0.000 0.980 74 Y HN -0.014 nan 8.280 nan 0.000 0.499 75 I N -0.544 120.087 120.570 0.101 0.000 2.208 75 I HA -0.285 3.885 4.170 0.000 0.000 0.245 75 I C 2.085 178.141 176.117 -0.102 0.000 1.097 75 I CA 1.633 62.943 61.300 0.017 0.000 1.363 75 I CB -1.192 36.799 38.000 -0.016 0.000 1.051 75 I HN 0.248 nan 8.210 nan 0.000 0.413 76 L N -0.452 120.611 121.223 -0.266 0.000 2.395 76 L HA -0.124 4.217 4.340 0.000 0.000 0.218 76 L C 2.221 178.914 176.870 -0.294 0.000 1.130 76 L CA 0.515 55.090 54.840 -0.442 0.000 0.826 76 L CB -0.453 40.963 42.059 -1.073 0.000 0.941 76 L HN 0.179 nan 8.230 nan 0.000 0.451 77 L N -0.332 120.779 121.223 -0.186 0.000 2.131 77 L HA -0.105 4.235 4.340 0.000 0.000 0.206 77 L C 2.149 179.014 176.870 -0.009 0.000 1.087 77 L CA 1.523 56.303 54.840 -0.100 0.000 0.767 77 L CB -0.715 41.280 42.059 -0.106 0.000 0.917 77 L HN 0.305 nan 8.230 nan 0.000 0.441 78 N N -0.584 118.143 118.700 0.045 0.000 2.120 78 N HA -0.197 4.543 4.740 0.000 0.000 0.188 78 N C 1.670 177.249 175.510 0.115 0.000 1.024 78 N CA 1.731 54.879 53.050 0.163 0.000 0.852 78 N CB -0.261 38.354 38.487 0.214 0.000 1.003 78 N HN 0.258 nan 8.380 nan 0.000 0.424 79 L N 0.870 122.092 121.223 -0.002 0.000 2.017 79 L HA 0.051 4.391 4.340 0.000 0.000 0.208 79 L C 2.466 179.310 176.870 -0.044 0.000 1.073 79 L CA 1.781 56.591 54.840 -0.050 0.000 0.745 79 L CB -1.678 40.309 42.059 -0.122 0.000 0.894 79 L HN 0.287 nan 8.230 nan 0.000 0.432 80 A N -0.931 121.853 122.820 -0.060 0.000 1.948 80 A HA -0.180 4.140 4.320 0.000 0.000 0.220 80 A C 2.408 179.986 177.584 -0.011 0.000 1.177 80 A CA 2.053 54.062 52.037 -0.047 0.000 0.636 80 A CB -0.890 18.080 19.000 -0.051 0.000 0.815 80 A HN 0.252 nan 8.150 nan 0.000 0.449 81 V N -0.403 119.532 119.914 0.035 0.000 2.307 81 V HA -0.197 3.923 4.120 0.000 0.000 0.245 81 V C 3.031 179.185 176.094 0.100 0.000 1.045 81 V CA 1.821 64.148 62.300 0.044 0.000 1.024 81 V CB -1.256 30.664 31.823 0.162 0.000 0.651 81 V HN 0.611 nan 8.190 nan 0.000 0.449 82 A N 0.023 122.968 122.820 0.208 0.000 1.933 82 A HA -0.238 4.082 4.320 0.000 0.000 0.218 82 A C 1.938 179.573 177.584 0.084 0.000 1.175 82 A CA 1.984 54.150 52.037 0.215 0.000 0.628 82 A CB -0.556 18.433 19.000 -0.019 0.000 0.814 82 A HN 0.553 nan 8.150 nan 0.000 0.444 83 D N -0.063 120.323 120.400 -0.023 0.000 2.183 83 D HA -0.053 4.588 4.640 0.000 0.000 0.203 83 D C 1.863 178.064 176.300 -0.164 0.000 0.969 83 D CA 0.739 54.669 54.000 -0.117 0.000 0.842 83 D CB -0.260 40.468 40.800 -0.120 0.000 0.957 83 D HN 0.460 nan 8.370 nan 0.000 0.484 84 L N -0.368 120.794 121.223 -0.100 0.000 2.156 84 L HA -0.103 4.237 4.340 0.000 0.000 0.208 84 L C 2.179 178.970 176.870 -0.132 0.000 1.095 84 L CA 0.527 55.308 54.840 -0.099 0.000 0.770 84 L CB -0.234 41.831 42.059 0.011 0.000 0.914 84 L HN -0.074 nan 8.230 nan 0.000 0.439 85 F N -0.188 119.734 119.950 -0.048 0.000 2.146 85 F HA -0.197 4.330 4.527 0.000 0.000 0.298 85 F C 2.532 178.111 175.800 -0.367 0.000 1.096 85 F CA 1.292 59.216 58.000 -0.126 0.000 1.275 85 F CB -0.550 38.515 39.000 0.108 0.000 1.008 85 F HN -0.011 nan 8.300 nan 0.000 0.480 86 M N -0.961 118.545 119.600 -0.156 0.000 2.117 86 M HA -0.199 4.281 4.480 0.000 0.000 0.262 86 M C 2.132 177.830 176.300 -1.003 0.000 1.065 86 M CA 1.258 56.275 55.300 -0.472 0.000 1.114 86 M CB -0.604 31.681 32.600 -0.525 0.000 1.361 86 M HN -0.031 nan 8.290 nan 0.000 0.408 87 V N -0.075 119.273 119.914 -0.943 0.000 2.221 87 V HA -0.248 3.872 4.120 0.000 0.000 0.242 87 V C 2.009 177.727 176.094 -0.627 0.000 1.041 87 V CA 2.024 63.762 62.300 -0.937 0.000 0.995 87 V CB -0.715 30.608 31.823 -0.832 0.000 0.635 87 V HN 0.269 nan 8.190 nan 0.000 0.448 88 F N 1.127 120.935 119.950 -0.237 0.000 2.367 88 F HA 0.165 4.692 4.527 0.000 0.000 0.298 88 F C 2.290 177.935 175.800 -0.259 0.000 1.094 88 F CA 0.876 58.761 58.000 -0.191 0.000 1.409 88 F CB -1.302 37.589 39.000 -0.181 0.000 1.064 88 F HN 0.175 nan 8.300 nan 0.000 0.528 89 G N -0.469 108.117 108.800 -0.356 0.000 2.394 89 G HA2 0.017 3.978 3.960 0.000 0.000 0.214 89 G HA3 0.017 3.978 3.960 0.000 0.000 0.214 89 G C 1.894 176.565 174.900 -0.380 0.000 1.176 89 G CA 0.953 45.459 45.100 -0.991 0.000 0.786 89 G HN 0.495 nan 8.290 nan 0.000 0.533 90 G N -0.889 107.853 108.800 -0.097 0.000 2.707 90 G HA2 0.206 4.167 3.960 0.000 0.000 0.198 90 G HA3 0.206 4.167 3.960 0.000 0.000 0.198 90 G C 1.316 176.441 174.900 0.374 0.000 1.065 90 G CA 0.047 45.302 45.100 0.257 0.000 0.763 90 G HN 0.156 nan 8.290 nan 0.000 0.625 91 F N 3.183 123.137 119.950 0.007 0.000 2.216 91 F HA -0.043 4.484 4.527 0.000 0.000 0.300 91 F C 3.066 178.904 175.800 0.064 0.000 1.085 91 F CA 1.292 59.295 58.000 0.005 0.000 1.326 91 F CB -1.183 37.769 39.000 -0.081 0.000 1.027 91 F HN 0.223 nan 8.300 nan 0.000 0.497 92 T N -3.519 111.190 114.554 0.259 0.000 2.746 92 T HA -0.176 4.174 4.350 0.000 0.000 0.267 92 T C 1.946 176.821 174.700 0.293 0.000 1.039 92 T CA 1.966 64.207 62.100 0.233 0.000 1.142 92 T CB -1.010 67.968 68.868 0.183 0.000 0.866 92 T HN 0.168 nan 8.240 nan 0.000 0.444 93 T N 1.671 116.413 114.554 0.313 0.000 2.812 93 T HA -0.051 4.299 4.350 0.000 0.000 0.264 93 T C 2.261 177.194 174.700 0.387 0.000 1.042 93 T CA 1.728 64.076 62.100 0.414 0.000 1.140 93 T CB -0.848 68.291 68.868 0.451 0.000 0.870 93 T HN 0.667 nan 8.240 nan 0.000 0.445 94 T N 1.463 116.206 114.554 0.314 0.000 2.977 94 T HA -0.047 4.303 4.350 0.000 0.000 0.271 94 T C 1.846 176.669 174.700 0.206 0.000 1.105 94 T CA 0.741 62.971 62.100 0.217 0.000 1.116 94 T CB -0.331 68.599 68.868 0.103 0.000 0.878 94 T HN 0.171 nan 8.240 nan 0.000 0.509 95 L N -0.294 121.071 121.223 0.236 0.000 2.127 95 L HA 0.242 4.582 4.340 0.000 0.000 0.203 95 L C 2.036 179.020 176.870 0.189 0.000 1.080 95 L CA 1.527 56.496 54.840 0.215 0.000 0.768 95 L CB -1.307 40.896 42.059 0.239 0.000 0.924 95 L HN 0.328 nan 8.230 nan 0.000 0.444 96 Y N 0.487 120.864 120.300 0.127 0.000 2.181 96 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 96 Y C 2.435 178.358 175.900 0.039 0.000 1.146 96 Y CA 2.406 60.574 58.100 0.112 0.000 1.164 96 Y CB -0.662 37.941 38.460 0.238 0.000 0.982 96 Y HN 0.223 nan 8.280 nan 0.000 0.515 97 T N -0.732 113.858 114.554 0.060 0.000 2.746 97 T HA -0.178 4.172 4.350 0.000 0.000 0.267 97 T C 2.124 176.708 174.700 -0.194 0.000 1.039 97 T CA 1.683 63.657 62.100 -0.210 0.000 1.142 97 T CB -0.416 68.179 68.868 -0.455 0.000 0.866 97 T HN 0.325 nan 8.240 nan 0.000 0.444 98 S N 1.389 117.060 115.700 -0.049 0.000 2.356 98 S HA 0.002 4.472 4.470 0.000 0.000 0.223 98 S C 2.046 176.634 174.600 -0.020 0.000 1.032 98 S CA 0.905 59.135 58.200 0.050 0.000 1.005 98 S CB -0.533 62.729 63.200 0.103 0.000 0.867 98 S HN 0.351 nan 8.310 nan 0.000 0.449 99 L N 0.728 121.845 121.223 -0.177 0.000 2.081 99 L HA -0.179 4.161 4.340 0.000 0.000 0.212 99 L C 2.211 178.798 176.870 -0.471 0.000 1.080 99 L CA 1.280 55.906 54.840 -0.356 0.000 0.754 99 L CB -0.579 41.134 42.059 -0.576 0.000 0.893 99 L HN 0.440 nan 8.230 nan 0.000 0.433 100 H N -1.158 117.740 119.070 -0.288 0.000 2.592 100 H HA 0.167 4.723 4.556 0.000 0.000 0.265 100 H C 1.799 176.959 175.328 -0.279 0.000 0.955 100 H CA 0.886 56.761 56.048 -0.289 0.000 1.175 100 H CB 0.729 30.171 29.762 -0.534 0.000 1.433 100 H HN 0.437 nan 8.280 nan 0.000 0.537 101 G N 0.782 109.416 108.800 -0.277 0.000 2.199 101 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 101 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 101 G C -0.048 174.625 174.900 -0.377 0.000 0.982 101 G CA 0.678 45.359 45.100 -0.699 0.000 0.632 101 G HN 0.594 nan 8.290 nan 0.000 0.529 102 Y N -2.926 117.147 120.300 -0.378 0.000 2.677 102 Y HA 0.693 5.243 4.550 0.000 0.000 0.334 102 Y C -0.845 174.907 175.900 -0.247 0.000 1.196 102 Y CA -3.226 54.686 58.100 -0.313 0.000 1.059 102 Y CB 0.224 38.513 38.460 -0.284 0.000 1.315 102 Y HN 0.041 nan 8.280 nan 0.000 0.455 103 F N 3.279 123.159 119.950 -0.116 0.000 2.613 103 F HA 0.215 4.742 4.527 0.000 0.000 0.341 103 F C 1.628 177.324 175.800 -0.174 0.000 1.288 103 F CA 0.179 58.146 58.000 -0.055 0.000 1.103 103 F CB 0.512 39.636 39.000 0.207 0.000 1.423 103 F HN 0.637 nan 8.300 nan 0.000 0.651 104 V N 1.208 120.747 119.914 -0.624 0.000 2.490 104 V HA -0.251 3.869 4.120 0.000 0.000 0.250 104 V C 1.701 177.715 176.094 -0.133 0.000 1.061 104 V CA 1.762 63.702 62.300 -0.600 0.000 1.064 104 V CB -0.833 30.451 31.823 -0.898 0.000 0.670 104 V HN 0.423 nan 8.190 nan 0.000 0.461 105 F N 2.502 122.588 119.950 0.227 0.000 2.769 105 F HA 0.591 5.118 4.527 0.000 0.000 0.304 105 F C 1.821 177.743 175.800 0.205 0.000 1.158 105 F CA -0.018 58.101 58.000 0.198 0.000 1.398 105 F CB -1.060 38.048 39.000 0.180 0.000 1.094 105 F HN 0.526 nan 8.300 nan 0.000 0.553 106 G N 1.688 110.757 108.800 0.447 0.000 2.633 106 G HA2 -0.294 3.667 3.960 0.000 0.000 0.263 106 G HA3 -0.294 3.667 3.960 0.000 0.000 0.263 106 G C -1.256 173.670 174.900 0.045 0.000 1.310 106 G CA -0.183 45.117 45.100 0.333 0.000 0.914 106 G HN 0.171 nan 8.290 nan 0.000 0.569 107 P HA -0.152 nan 4.420 nan 0.000 0.218 107 P C 1.755 178.985 177.300 -0.118 0.000 1.146 107 P CA 2.520 65.327 63.100 -0.489 0.000 0.820 107 P CB -0.349 31.012 31.700 -0.564 0.000 0.778 108 T N -0.191 114.343 114.554 -0.035 0.000 2.668 108 T HA -0.074 4.276 4.350 0.000 0.000 0.262 108 T C 2.169 176.914 174.700 0.075 0.000 1.045 108 T CA 1.900 64.009 62.100 0.015 0.000 1.152 108 T CB -1.276 67.608 68.868 0.027 0.000 0.864 108 T HN 0.189 nan 8.240 nan 0.000 0.419 109 G N 0.056 108.990 108.800 0.224 0.000 2.469 109 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 109 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 109 G C 1.984 176.957 174.900 0.123 0.000 1.136 109 G CA 1.154 46.477 45.100 0.373 0.000 0.759 109 G HN 0.592 nan 8.290 nan 0.000 0.562 110 c N 0.458 118.908 118.600 -0.251 0.000 2.435 110 c HA 0.041 4.611 4.570 0.000 0.000 0.279 110 c C 2.694 176.674 174.090 -0.184 0.000 1.321 110 c CA 1.062 57.053 56.329 -0.565 0.000 1.752 110 c CB -1.084 41.215 42.510 -0.353 0.000 1.959 110 c HN 0.424 nan 8.230 nan 0.000 0.500 111 N N 0.653 119.303 118.700 -0.084 0.000 2.216 111 N HA -0.000 4.740 4.740 0.000 0.000 0.183 111 N C 1.746 177.146 175.510 -0.183 0.000 1.017 111 N CA 1.104 54.080 53.050 -0.123 0.000 0.861 111 N CB -0.383 38.091 38.487 -0.021 0.000 0.986 111 N HN 0.527 nan 8.380 nan 0.000 0.428 112 L N 1.117 122.341 121.223 0.001 0.000 2.027 112 L HA -0.099 4.241 4.340 0.000 0.000 0.206 112 L C 2.555 179.591 176.870 0.275 0.000 1.074 112 L CA 1.062 56.017 54.840 0.191 0.000 0.745 112 L CB -0.294 41.922 42.059 0.262 0.000 0.898 112 L HN 0.104 nan 8.230 nan 0.000 0.433 113 E N 0.422 120.744 120.200 0.203 0.000 2.017 113 E HA -0.183 4.167 4.350 0.000 0.000 0.193 113 E C 2.045 178.687 176.600 0.069 0.000 0.997 113 E CA 1.619 58.160 56.400 0.236 0.000 0.804 113 E CB -0.275 29.639 29.700 0.358 0.000 0.757 113 E HN 0.436 nan 8.360 nan 0.000 0.448 114 G N 0.402 109.103 108.800 -0.165 0.000 2.421 114 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 114 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 114 G C 1.587 176.100 174.900 -0.646 0.000 1.171 114 G CA 0.734 45.586 45.100 -0.413 0.000 0.775 114 G HN 0.330 nan 8.290 nan 0.000 0.543 115 F N 1.112 120.431 119.950 -1.051 0.000 2.046 115 F HA -0.053 4.474 4.527 0.000 0.000 0.297 115 F C 2.311 177.874 175.800 -0.396 0.000 1.123 115 F CA 1.532 59.108 58.000 -0.707 0.000 1.199 115 F CB -0.459 38.120 39.000 -0.702 0.000 0.972 115 F HN 0.107 nan 8.300 nan 0.000 0.474 116 F N 0.510 120.358 119.950 -0.170 0.000 2.269 116 F HA -0.073 4.454 4.527 0.000 0.000 0.301 116 F C 2.491 178.172 175.800 -0.198 0.000 1.082 116 F CA 1.046 58.916 58.000 -0.216 0.000 1.360 116 F CB -1.396 37.609 39.000 0.008 0.000 1.041 116 F HN 0.114 nan 8.300 nan 0.000 0.512 117 A N -0.637 122.208 122.820 0.041 0.000 1.929 117 A HA -0.099 4.221 4.320 0.000 0.000 0.216 117 A C 2.244 179.807 177.584 -0.035 0.000 1.176 117 A CA 1.938 54.023 52.037 0.080 0.000 0.628 117 A CB -1.111 17.957 19.000 0.113 0.000 0.816 117 A HN 0.316 nan 8.150 nan 0.000 0.444 118 T N 0.305 114.776 114.554 -0.138 0.000 2.701 118 T HA -0.061 4.290 4.350 0.000 0.000 0.263 118 T C 1.874 176.388 174.700 -0.309 0.000 1.040 118 T CA 1.139 63.126 62.100 -0.188 0.000 1.147 118 T CB -0.403 68.430 68.868 -0.058 0.000 0.865 118 T HN 0.308 nan 8.240 nan 0.000 0.426 119 L N 0.810 121.744 121.223 -0.481 0.000 2.043 119 L HA -0.136 4.204 4.340 0.000 0.000 0.212 119 L C 2.727 179.372 176.870 -0.375 0.000 1.075 119 L CA 1.879 56.390 54.840 -0.549 0.000 0.752 119 L CB -1.023 40.544 42.059 -0.820 0.000 0.891 119 L HN 0.426 nan 8.230 nan 0.000 0.432 120 G N -1.065 107.597 108.800 -0.230 0.000 2.433 120 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 120 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 120 G C 1.448 176.288 174.900 -0.100 0.000 1.186 120 G CA 0.707 45.733 45.100 -0.123 0.000 0.779 120 G HN 0.538 nan 8.290 nan 0.000 0.543 121 G N 0.342 109.066 108.800 -0.126 0.000 2.404 121 G HA2 -0.109 3.852 3.960 0.000 0.000 0.215 121 G HA3 -0.109 3.852 3.960 0.000 0.000 0.215 121 G C 1.674 176.438 174.900 -0.227 0.000 1.174 121 G CA 1.072 46.014 45.100 -0.263 0.000 0.780 121 G HN 0.336 nan 8.290 nan 0.000 0.537 122 E N 0.529 120.563 120.200 -0.276 0.000 2.110 122 E HA -0.057 4.293 4.350 0.000 0.000 0.193 122 E C 2.586 179.118 176.600 -0.114 0.000 0.988 122 E CA 0.459 56.738 56.400 -0.201 0.000 0.804 122 E CB -0.258 29.340 29.700 -0.170 0.000 0.745 122 E HN 0.523 nan 8.360 nan 0.000 0.458 123 I N 0.830 121.278 120.570 -0.204 0.000 2.361 123 I HA -0.260 3.910 4.170 0.000 0.000 0.251 123 I C 2.375 178.414 176.117 -0.129 0.000 1.133 123 I CA 0.935 62.092 61.300 -0.239 0.000 1.413 123 I CB -0.267 37.454 38.000 -0.465 0.000 1.073 123 I HN 0.000 nan 8.210 nan 0.000 0.424 124 A N 0.797 123.570 122.820 -0.077 0.000 1.855 124 A HA -0.196 4.124 4.320 0.000 0.000 0.215 124 A C 2.229 179.719 177.584 -0.157 0.000 1.191 124 A CA 1.320 53.360 52.037 0.005 0.000 0.613 124 A CB -0.839 18.312 19.000 0.250 0.000 0.829 124 A HN 0.346 nan 8.150 nan 0.000 0.442 125 L N -1.284 119.736 121.223 -0.340 0.000 2.012 125 L HA -0.142 4.198 4.340 0.000 0.000 0.210 125 L C 2.171 178.661 176.870 -0.634 0.000 1.073 125 L CA 1.936 56.254 54.840 -0.870 0.000 0.748 125 L CB -0.849 40.688 42.059 -0.871 0.000 0.891 125 L HN 0.599 nan 8.230 nan 0.000 0.431 126 W N -1.017 120.105 121.300 -0.296 0.000 2.467 126 W HA -0.061 4.599 4.660 0.000 0.000 0.275 126 W C 2.679 179.096 176.519 -0.171 0.000 1.239 126 W CA 0.868 58.057 57.345 -0.260 0.000 1.266 126 W CB -0.301 28.920 29.460 -0.398 0.000 1.112 126 W HN 0.038 nan 8.180 nan 0.000 0.576 127 S N 0.521 116.234 115.700 0.021 0.000 2.447 127 S HA -0.083 4.387 4.470 0.000 0.000 0.233 127 S C 1.745 176.336 174.600 -0.015 0.000 1.006 127 S CA 0.714 58.929 58.200 0.024 0.000 0.957 127 S CB -0.296 62.896 63.200 -0.014 0.000 0.773 127 S HN 0.202 nan 8.310 nan 0.000 0.507 128 L N 0.637 121.792 121.223 -0.112 0.000 2.217 128 L HA -0.040 4.300 4.340 0.000 0.000 0.211 128 L C 2.110 178.918 176.870 -0.102 0.000 1.107 128 L CA 0.691 55.439 54.840 -0.152 0.000 0.783 128 L CB -0.354 41.516 42.059 -0.315 0.000 0.919 128 L HN 0.227 nan 8.230 nan 0.000 0.442 129 V N -0.959 118.930 119.914 -0.041 0.000 2.323 129 V HA -0.216 3.904 4.120 0.000 0.000 0.244 129 V C 2.417 178.577 176.094 0.109 0.000 1.041 129 V CA 1.275 63.607 62.300 0.055 0.000 1.025 129 V CB -0.101 31.860 31.823 0.229 0.000 0.656 129 V HN 0.154 nan 8.190 nan 0.000 0.451 130 V N -0.145 119.870 119.914 0.169 0.000 2.282 130 V HA -0.281 3.839 4.120 0.000 0.000 0.249 130 V C 2.420 178.532 176.094 0.029 0.000 1.057 130 V CA 1.848 64.215 62.300 0.111 0.000 1.032 130 V CB -0.659 31.250 31.823 0.142 0.000 0.645 130 V HN 0.376 nan 8.190 nan 0.000 0.447 131 L N 0.186 121.422 121.223 0.022 0.000 2.093 131 L HA -0.056 4.284 4.340 0.000 0.000 0.208 131 L C 2.605 179.500 176.870 0.041 0.000 1.085 131 L CA 2.163 57.011 54.840 0.013 0.000 0.755 131 L CB -1.592 40.464 42.059 -0.005 0.000 0.904 131 L HN 0.313 nan 8.230 nan 0.000 0.435 132 A N -0.566 122.272 122.820 0.030 0.000 1.933 132 A HA -0.169 4.151 4.320 0.000 0.000 0.218 132 A C 2.175 179.832 177.584 0.122 0.000 1.175 132 A CA 1.444 53.511 52.037 0.051 0.000 0.628 132 A CB -0.481 18.517 19.000 -0.004 0.000 0.814 132 A HN 0.268 nan 8.150 nan 0.000 0.444 133 I N -0.044 120.595 120.570 0.116 0.000 2.133 133 I HA -0.170 4.000 4.170 0.000 0.000 0.238 133 I C 2.517 178.799 176.117 0.275 0.000 1.074 133 I CA 1.552 62.959 61.300 0.178 0.000 1.342 133 I CB -1.470 36.595 38.000 0.109 0.000 1.053 133 I HN 0.485 nan 8.210 nan 0.000 0.404 134 E N 1.264 121.556 120.200 0.153 0.000 2.097 134 E HA -0.300 4.050 4.350 0.000 0.000 0.196 134 E C 2.327 179.132 176.600 0.341 0.000 1.000 134 E CA 1.680 58.214 56.400 0.224 0.000 0.804 134 E CB -0.074 29.580 29.700 -0.077 0.000 0.740 134 E HN 0.198 nan 8.360 nan 0.000 0.454 135 R N -0.679 119.956 120.500 0.225 0.000 2.115 135 R HA -0.150 4.190 4.340 0.000 0.000 0.230 135 R C 2.266 178.705 176.300 0.231 0.000 1.111 135 R CA 1.373 57.593 56.100 0.201 0.000 0.976 135 R CB -0.691 29.701 30.300 0.154 0.000 0.870 135 R HN 0.295 nan 8.270 nan 0.000 0.445 136 Y N -0.606 119.781 120.300 0.144 0.000 2.220 136 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 136 Y C 1.738 177.720 175.900 0.136 0.000 1.129 136 Y CA 1.237 59.410 58.100 0.122 0.000 1.161 136 Y CB -0.096 38.434 38.460 0.116 0.000 0.997 136 Y HN -0.150 nan 8.280 nan 0.000 0.522 137 V N 0.110 120.158 119.914 0.223 0.000 2.626 137 V HA -0.226 3.895 4.120 0.000 0.000 0.252 137 V C 2.237 178.353 176.094 0.037 0.000 1.067 137 V CA 1.707 64.071 62.300 0.107 0.000 1.081 137 V CB -0.585 31.418 31.823 0.301 0.000 0.686 137 V HN 0.529 nan 8.190 nan 0.000 0.468 138 V N -3.796 116.183 119.914 0.109 0.000 3.590 138 V HA 0.182 4.302 4.120 0.000 0.000 0.265 138 V C 1.720 177.817 176.094 0.005 0.000 1.239 138 V CA 0.887 63.227 62.300 0.066 0.000 1.117 138 V CB 0.570 32.471 31.823 0.131 0.000 0.818 138 V HN 0.222 nan 8.190 nan 0.000 0.451 139 V N -0.909 118.986 119.914 -0.032 0.000 2.788 139 V HA 0.074 4.194 4.120 0.000 0.000 0.241 139 V C 2.121 178.138 176.094 -0.129 0.000 1.083 139 V CA 1.656 63.925 62.300 -0.051 0.000 1.103 139 V CB 0.389 32.210 31.823 -0.004 0.000 0.800 139 V HN 0.600 nan 8.190 nan 0.000 0.476 140 C N -0.083 119.041 119.300 -0.294 0.000 2.855 140 C HA 0.280 4.741 4.460 0.000 0.000 0.279 140 C C 1.299 176.096 174.990 -0.322 0.000 1.270 140 C CA -0.957 57.848 59.018 -0.355 0.000 1.702 140 C CB -1.441 25.918 27.740 -0.635 0.000 1.949 140 C HN 0.598 nan 8.230 nan 0.000 0.618 141 K N 1.445 121.699 120.400 -0.244 0.000 4.526 141 K HA -0.236 4.084 4.320 0.000 0.000 0.273 141 K C -1.811 174.711 176.600 -0.129 0.000 0.738 141 K CA -0.026 56.177 56.287 -0.141 0.000 0.703 141 K CB -0.027 32.431 32.500 -0.071 0.000 1.970 141 K HN 0.307 nan 8.250 nan 0.000 0.403 142 P HA -0.193 nan 4.420 nan 0.000 0.218 142 P C 0.030 177.295 177.300 -0.060 0.000 1.146 142 P CA 1.365 64.413 63.100 -0.087 0.000 0.820 142 P CB 0.203 31.877 31.700 -0.044 0.000 0.778 143 M N -2.793 116.775 119.600 -0.052 0.000 2.753 143 M HA 0.234 4.714 4.480 0.000 0.000 0.299 143 M C 1.368 177.673 176.300 0.009 0.000 1.219 143 M CA 0.088 55.380 55.300 -0.012 0.000 0.900 143 M CB 0.924 33.547 32.600 0.038 0.000 1.628 143 M HN -0.459 nan 8.290 nan 0.000 0.502 144 S N 0.393 116.105 115.700 0.020 0.000 2.492 144 S HA 0.145 4.615 4.470 0.000 0.000 0.218 144 S C 0.405 175.016 174.600 0.017 0.000 1.016 144 S CA 0.161 58.368 58.200 0.012 0.000 0.916 144 S CB -0.117 63.088 63.200 0.008 0.000 0.791 144 S HN 0.760 nan 8.310 nan 0.000 0.513 145 N N 0.139 118.863 118.700 0.039 0.000 2.595 145 N HA 0.143 4.883 4.740 0.000 0.000 0.291 145 N C -0.977 174.557 175.510 0.040 0.000 1.706 145 N CA -0.377 52.687 53.050 0.023 0.000 0.867 145 N CB -0.480 38.015 38.487 0.013 0.000 1.414 145 N HN 0.212 nan 8.380 nan 0.000 0.492 146 F N 1.777 121.670 119.950 -0.094 0.000 2.399 146 F HA 0.598 5.126 4.527 0.000 0.000 0.334 146 F C 0.048 175.746 175.800 -0.171 0.000 1.097 146 F CA -0.672 57.247 58.000 -0.135 0.000 1.076 146 F CB 1.303 40.184 39.000 -0.198 0.000 1.162 146 F HN 0.037 nan 8.300 nan 0.000 0.495 147 R N 5.858 125.566 120.500 -1.319 0.000 2.549 147 R HA 0.264 4.604 4.340 0.000 0.000 0.291 147 R C -1.706 174.042 176.300 -0.921 0.000 1.164 147 R CA -0.678 54.907 56.100 -0.859 0.000 0.973 147 R CB 0.693 30.763 30.300 -0.383 0.000 1.210 147 R HN 0.565 nan 8.270 nan 0.000 0.422 148 F N 1.696 121.402 119.950 -0.407 0.000 2.608 148 F HA 0.203 4.730 4.527 0.000 0.000 0.380 148 F C 1.479 177.167 175.800 -0.188 0.000 1.083 148 F CA 1.109 59.147 58.000 0.064 0.000 1.266 148 F CB 0.575 39.706 39.000 0.218 0.000 1.076 148 F HN 0.543 nan 8.300 nan 0.000 0.574 149 G N 2.323 110.917 108.800 -0.343 0.000 2.601 149 G HA2 0.298 4.258 3.960 0.000 0.000 0.317 149 G HA3 0.298 4.258 3.960 0.000 0.000 0.317 149 G C 0.402 175.157 174.900 -0.242 0.000 1.246 149 G CA -0.559 44.333 45.100 -0.348 0.000 1.012 149 G HN 0.649 nan 8.290 nan 0.000 0.494 150 E N 0.028 120.119 120.200 -0.182 0.000 2.204 150 E HA -0.179 4.171 4.350 0.000 0.000 0.195 150 E C 2.292 178.685 176.600 -0.345 0.000 0.990 150 E CA 1.284 57.525 56.400 -0.265 0.000 0.821 150 E CB 0.099 29.758 29.700 -0.068 0.000 0.750 150 E HN 0.569 nan 8.360 nan 0.000 0.477 151 N N 0.699 119.257 118.700 -0.236 0.000 2.084 151 N HA -0.228 4.512 4.740 0.000 0.000 0.190 151 N C 1.398 176.894 175.510 -0.024 0.000 1.030 151 N CA 1.667 54.637 53.050 -0.134 0.000 0.849 151 N CB -0.851 37.576 38.487 -0.099 0.000 1.012 151 N HN 0.456 nan 8.380 nan 0.000 0.423 152 H N 0.396 119.457 119.070 -0.016 0.000 2.389 152 H HA 0.156 4.712 4.556 0.000 0.000 0.299 152 H C 2.190 177.461 175.328 -0.095 0.000 1.081 152 H CA 1.062 57.131 56.048 0.035 0.000 1.345 152 H CB 0.061 29.976 29.762 0.255 0.000 1.393 152 H HN 0.447 nan 8.280 nan 0.000 0.520 153 A N 1.250 124.007 122.820 -0.105 0.000 1.898 153 A HA -0.115 4.205 4.320 0.000 0.000 0.216 153 A C 2.271 179.715 177.584 -0.234 0.000 1.181 153 A CA 1.127 53.020 52.037 -0.239 0.000 0.620 153 A CB -0.596 18.109 19.000 -0.492 0.000 0.819 153 A HN 0.325 nan 8.150 nan 0.000 0.442 154 I N -0.504 119.874 120.570 -0.319 0.000 2.756 154 I HA -0.217 3.953 4.170 0.000 0.000 0.262 154 I C 2.315 178.421 176.117 -0.018 0.000 1.225 154 I CA 0.585 61.791 61.300 -0.157 0.000 1.472 154 I CB -0.248 37.657 38.000 -0.158 0.000 1.094 154 I HN 0.297 nan 8.210 nan 0.000 0.454 155 M N 0.150 119.752 119.600 0.003 0.000 2.160 155 M HA 0.018 4.498 4.480 0.000 0.000 0.264 155 M C 2.485 178.845 176.300 0.101 0.000 1.073 155 M CA 1.555 56.886 55.300 0.052 0.000 1.142 155 M CB -1.702 30.929 32.600 0.051 0.000 1.358 155 M HN 0.254 nan 8.290 nan 0.000 0.422 156 G N -0.040 108.808 108.800 0.078 0.000 2.440 156 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 156 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 156 G C 1.641 176.691 174.900 0.249 0.000 1.154 156 G CA 1.103 46.301 45.100 0.164 0.000 0.767 156 G HN 0.327 nan 8.290 nan 0.000 0.552 157 V N 1.539 121.563 119.914 0.184 0.000 2.295 157 V HA -0.123 3.997 4.120 0.000 0.000 0.246 157 V C 3.335 179.613 176.094 0.307 0.000 1.049 157 V CA 2.044 64.494 62.300 0.250 0.000 1.024 157 V CB -0.947 31.008 31.823 0.220 0.000 0.648 157 V HN 0.472 nan 8.190 nan 0.000 0.447 158 A N -0.495 122.445 122.820 0.201 0.000 1.972 158 A HA -0.232 4.088 4.320 0.000 0.000 0.219 158 A C 2.075 179.800 177.584 0.235 0.000 1.169 158 A CA 1.964 54.101 52.037 0.167 0.000 0.635 158 A CB -0.661 18.393 19.000 0.091 0.000 0.810 158 A HN 0.550 nan 8.150 nan 0.000 0.446 159 F N 2.099 122.091 119.950 0.070 0.000 2.051 159 F HA -0.183 4.344 4.527 0.000 0.000 0.296 159 F C 2.728 178.513 175.800 -0.025 0.000 1.122 159 F CA 2.551 60.549 58.000 -0.004 0.000 1.201 159 F CB -1.162 37.821 39.000 -0.028 0.000 0.978 159 F HN 0.321 nan 8.300 nan 0.000 0.472 160 T N -2.331 112.081 114.554 -0.237 0.000 2.778 160 T HA -0.309 4.041 4.350 0.000 0.000 0.269 160 T C 1.813 176.354 174.700 -0.265 0.000 1.050 160 T CA 1.770 63.658 62.100 -0.353 0.000 1.137 160 T CB -1.299 67.530 68.868 -0.065 0.000 0.860 160 T HN 0.516 nan 8.240 nan 0.000 0.468 161 W N 0.528 121.727 121.300 -0.169 0.000 2.476 161 W HA 0.291 4.951 4.660 0.000 0.000 0.281 161 W C 2.612 179.044 176.519 -0.146 0.000 1.230 161 W CA -0.090 57.189 57.345 -0.111 0.000 1.287 161 W CB -0.464 28.980 29.460 -0.027 0.000 1.108 161 W HN 0.061 nan 8.180 nan 0.000 0.567 162 V N 0.284 120.235 119.914 0.062 0.000 2.307 162 V HA -0.324 3.796 4.120 0.000 0.000 0.245 162 V C 2.276 178.276 176.094 -0.157 0.000 1.045 162 V CA 1.432 63.730 62.300 -0.003 0.000 1.024 162 V CB -0.673 31.163 31.823 0.022 0.000 0.651 162 V HN 0.054 nan 8.190 nan 0.000 0.449 163 M N 0.035 119.353 119.600 -0.471 0.000 2.065 163 M HA -0.137 4.343 4.480 0.000 0.000 0.259 163 M C 2.420 178.453 176.300 -0.446 0.000 1.069 163 M CA 2.363 57.227 55.300 -0.726 0.000 1.110 163 M CB -1.678 29.730 32.600 -1.986 0.000 1.328 163 M HN 0.385 nan 8.290 nan 0.000 0.405 164 A N 0.090 122.695 122.820 -0.358 0.000 1.902 164 A HA -0.110 4.210 4.320 0.000 0.000 0.217 164 A C 2.191 179.662 177.584 -0.187 0.000 1.181 164 A CA 1.136 53.023 52.037 -0.249 0.000 0.623 164 A CB -0.686 18.121 19.000 -0.322 0.000 0.818 164 A HN 0.375 nan 8.150 nan 0.000 0.443 165 L N -0.635 120.545 121.223 -0.072 0.000 2.141 165 L HA -0.152 4.189 4.340 0.000 0.000 0.209 165 L C 3.006 179.924 176.870 0.080 0.000 1.094 165 L CA 1.826 56.702 54.840 0.060 0.000 0.763 165 L CB -1.718 40.429 42.059 0.147 0.000 0.908 165 L HN 0.470 nan 8.230 nan 0.000 0.437 166 A N -1.256 121.586 122.820 0.037 0.000 1.892 166 A HA -0.297 4.023 4.320 0.000 0.000 0.218 166 A C 2.439 180.155 177.584 0.220 0.000 1.188 166 A CA 2.184 54.308 52.037 0.145 0.000 0.631 166 A CB -1.131 17.968 19.000 0.166 0.000 0.822 166 A HN 0.517 nan 8.150 nan 0.000 0.447 167 C N -1.950 117.342 119.300 -0.013 0.000 2.799 167 C HA 0.598 5.058 4.460 0.000 0.000 0.267 167 C C 2.605 177.716 174.990 0.202 0.000 1.257 167 C CA 0.185 59.265 59.018 0.104 0.000 1.702 167 C CB -0.914 26.633 27.740 -0.323 0.000 1.934 167 C HN 0.646 nan 8.230 nan 0.000 0.594 168 A N -0.864 122.020 122.820 0.107 0.000 2.197 168 A HA 0.543 4.863 4.320 0.000 0.000 0.210 168 A C 2.047 179.875 177.584 0.405 0.000 1.180 168 A CA 1.047 53.182 52.037 0.164 0.000 0.846 168 A CB -0.308 18.577 19.000 -0.192 0.000 0.884 168 A HN 0.480 nan 8.150 nan 0.000 0.487 169 A N 0.686 123.715 122.820 0.349 0.000 1.911 169 A HA 0.237 4.557 4.320 0.000 0.000 0.212 169 A C -0.040 177.657 177.584 0.187 0.000 1.189 169 A CA 0.978 53.201 52.037 0.309 0.000 0.639 169 A CB -1.224 17.913 19.000 0.227 0.000 0.839 169 A HN 0.334 nan 8.150 nan 0.000 0.449 170 P HA -0.170 nan 4.420 nan 0.000 0.218 170 P C -1.510 175.787 177.300 -0.005 0.000 1.154 170 P CA 1.903 65.116 63.100 0.187 0.000 0.872 170 P CB -0.830 31.110 31.700 0.399 0.000 0.790 171 P HA -0.024 nan 4.420 nan 0.000 0.239 171 P C 0.960 178.170 177.300 -0.150 0.000 1.184 171 P CA 1.008 63.854 63.100 -0.423 0.000 0.760 171 P CB -0.399 30.724 31.700 -0.961 0.000 0.884 172 L N -1.663 119.556 121.223 -0.007 0.000 2.463 172 L HA 0.082 4.422 4.340 0.000 0.000 0.219 172 L C 1.153 178.019 176.870 -0.006 0.000 1.088 172 L CA 0.471 55.320 54.840 0.015 0.000 0.849 172 L CB 0.116 42.163 42.059 -0.021 0.000 1.012 172 L HN -0.119 nan 8.230 nan 0.000 0.468 173 V N -3.694 116.225 119.914 0.009 0.000 2.854 173 V HA 0.672 4.792 4.120 0.000 0.000 0.366 173 V C 0.861 176.977 176.094 0.037 0.000 1.322 173 V CA 0.131 62.442 62.300 0.019 0.000 1.243 173 V CB -0.073 31.767 31.823 0.028 0.000 1.337 173 V HN 0.384 nan 8.190 nan 0.000 0.585 174 G N -0.558 108.262 108.800 0.033 0.000 2.258 174 G HA2 -0.298 3.662 3.960 0.000 0.000 0.233 174 G HA3 -0.298 3.662 3.960 0.000 0.000 0.233 174 G C -0.239 174.742 174.900 0.135 0.000 1.006 174 G CA 0.122 45.258 45.100 0.059 0.000 0.620 174 G HN 0.776 nan 8.290 nan 0.000 0.511 175 W N 2.565 123.800 121.300 -0.108 0.000 2.357 175 W HA 0.647 5.307 4.660 0.000 0.000 0.317 175 W C 0.762 177.070 176.519 -0.351 0.000 1.101 175 W CA -0.061 57.210 57.345 -0.123 0.000 1.380 175 W CB 0.032 29.480 29.460 -0.020 0.000 1.266 175 W HN 1.119 nan 8.180 nan 0.000 0.419 176 S N 3.449 119.092 115.700 -0.095 0.000 3.697 176 S HA -0.193 4.277 4.470 0.000 0.000 0.638 176 S C -0.302 174.088 174.600 -0.351 0.000 2.176 176 S CA 1.325 59.302 58.200 -0.373 0.000 2.349 176 S CB -0.558 62.017 63.200 -1.040 0.000 0.329 176 S HN 0.955 nan 8.310 nan 0.000 1.794 177 R N -0.565 119.694 120.500 -0.401 0.000 2.733 177 R HA 0.666 5.006 4.340 0.000 0.000 0.272 177 R C -1.928 174.131 176.300 -0.401 0.000 1.029 177 R CA -1.076 54.828 56.100 -0.326 0.000 0.888 177 R CB 0.175 30.415 30.300 -0.101 0.000 1.251 177 R HN 0.485 nan 8.270 nan 0.000 0.464 178 Y N 0.663 120.926 120.300 -0.062 0.000 2.323 178 Y HA 0.632 5.183 4.550 0.000 0.000 0.331 178 Y C 0.191 176.104 175.900 0.021 0.000 1.092 178 Y CA -0.727 57.356 58.100 -0.029 0.000 1.150 178 Y CB 1.570 40.022 38.460 -0.014 0.000 1.200 178 Y HN 0.482 nan 8.280 nan 0.000 0.472 179 I N 5.349 126.033 120.570 0.190 0.000 2.722 179 I HA 0.488 4.659 4.170 0.000 0.000 0.295 179 I C -2.850 173.353 176.117 0.143 0.000 1.161 179 I CA -2.811 58.592 61.300 0.172 0.000 1.032 179 I CB 2.633 40.706 38.000 0.123 0.000 1.244 179 I HN 0.336 nan 8.210 nan 0.000 0.421 180 P HA 0.099 nan 4.420 nan 0.000 0.266 180 P C -1.522 175.867 177.300 0.149 0.000 1.193 180 P CA 0.264 63.477 63.100 0.189 0.000 0.770 180 P CB 0.347 32.125 31.700 0.130 0.000 0.836 181 E N 0.903 121.254 120.200 0.252 0.000 2.392 181 E HA 0.539 4.889 4.350 0.000 0.000 0.269 181 E C 0.651 177.418 176.600 0.280 0.000 0.924 181 E CA -0.950 55.613 56.400 0.272 0.000 0.784 181 E CB 1.359 31.317 29.700 0.430 0.000 1.292 181 E HN 0.545 nan 8.360 nan 0.000 0.447 182 G N 1.342 110.323 108.800 0.301 0.000 2.651 182 G HA2 -0.405 3.555 3.960 0.000 0.000 0.315 182 G HA3 -0.405 3.555 3.960 0.000 0.000 0.315 182 G C 0.801 175.780 174.900 0.132 0.000 1.258 182 G CA 0.797 46.039 45.100 0.237 0.000 1.002 182 G HN 0.593 nan 8.290 nan 0.000 0.551 183 M N 1.142 120.753 119.600 0.019 0.000 2.700 183 M HA 0.010 4.490 4.480 0.000 0.000 0.249 183 M C 1.125 177.451 176.300 0.044 0.000 1.082 183 M CA 1.906 57.153 55.300 -0.088 0.000 1.077 183 M CB -0.204 32.118 32.600 -0.463 0.000 1.477 183 M HN 0.544 nan 8.290 nan 0.000 0.529 184 Q N -2.678 117.185 119.800 0.105 0.000 2.504 184 Q HA -0.209 4.131 4.340 0.000 0.000 0.269 184 Q C 0.358 176.410 176.000 0.086 0.000 0.970 184 Q CA 0.737 56.616 55.803 0.126 0.000 1.064 184 Q CB -2.901 25.847 28.738 0.017 0.000 1.355 184 Q HN 0.603 nan 8.270 nan 0.000 0.557 185 C N 0.452 119.829 119.300 0.129 0.000 2.974 185 C HA 0.337 4.797 4.460 0.000 0.000 0.282 185 C C 1.191 176.281 174.990 0.167 0.000 1.292 185 C CA 0.532 59.538 59.018 -0.021 0.000 1.710 185 C CB -0.172 27.658 27.740 0.150 0.000 2.036 185 C HN 0.593 nan 8.230 nan 0.000 0.629 186 S N -1.305 114.631 115.700 0.393 0.000 2.618 186 S HA 0.745 5.215 4.470 0.000 0.000 0.277 186 S C -1.156 173.730 174.600 0.476 0.000 1.138 186 S CA -0.515 57.906 58.200 0.368 0.000 0.844 186 S CB 1.257 64.466 63.200 0.014 0.000 1.127 186 S HN 0.226 nan 8.310 nan 0.000 0.474 187 c N 0.851 119.655 118.600 0.341 0.000 2.563 187 c HA 0.988 5.558 4.570 0.000 0.000 0.314 187 c C 0.854 175.109 174.090 0.275 0.000 1.199 187 c CA 0.043 56.528 56.329 0.259 0.000 1.564 187 c CB 0.939 43.505 42.510 0.093 0.000 2.173 187 c HN 1.255 nan 8.230 nan 0.000 0.485 188 G N 1.940 110.935 108.800 0.325 0.000 3.105 188 G HA2 0.675 4.635 3.960 0.000 0.000 0.277 188 G HA3 0.675 4.635 3.960 0.000 0.000 0.277 188 G C -0.696 174.309 174.900 0.176 0.000 1.375 188 G CA -0.451 44.868 45.100 0.366 0.000 0.962 188 G HN 0.508 nan 8.290 nan 0.000 0.541 189 I N 0.462 121.013 120.570 -0.032 0.000 3.194 189 I HA 0.130 4.300 4.170 0.000 0.000 0.283 189 I C 0.010 175.752 176.117 -0.625 0.000 1.199 189 I CA -0.382 60.733 61.300 -0.309 0.000 1.328 189 I CB 1.110 39.090 38.000 -0.034 0.000 1.404 189 I HN 0.330 nan 8.210 nan 0.000 0.618 190 D N 2.577 122.761 120.400 -0.360 0.000 2.411 190 D HA 0.114 4.754 4.640 0.000 0.000 0.225 190 D C 0.028 176.300 176.300 -0.046 0.000 1.156 190 D CA -0.085 53.822 54.000 -0.155 0.000 0.874 190 D CB 0.296 41.088 40.800 -0.014 0.000 1.034 190 D HN 0.249 nan 8.370 nan 0.000 0.502 191 Y N 2.383 122.788 120.300 0.175 0.000 2.442 191 Y HA 0.102 4.652 4.550 0.000 0.000 0.250 191 Y C 1.256 177.163 175.900 0.012 0.000 1.113 191 Y CA -0.339 57.820 58.100 0.099 0.000 1.273 191 Y CB -0.566 37.836 38.460 -0.097 0.000 1.138 191 Y HN 0.351 nan 8.280 nan 0.000 0.522 192 Y N 1.181 121.581 120.300 0.167 0.000 2.176 192 Y HA -0.025 4.525 4.550 0.000 0.000 0.291 192 Y C 1.562 177.402 175.900 -0.100 0.000 1.122 192 Y CA 0.855 58.947 58.100 -0.013 0.000 1.128 192 Y CB -0.671 37.737 38.460 -0.087 0.000 1.005 192 Y HN -0.032 nan 8.280 nan 0.000 0.509 193 T N -2.586 112.065 114.554 0.163 0.000 2.925 193 T HA 0.327 4.677 4.350 0.000 0.000 0.285 193 T C -2.308 172.491 174.700 0.165 0.000 1.021 193 T CA -2.316 59.855 62.100 0.120 0.000 1.042 193 T CB 2.150 71.100 68.868 0.138 0.000 1.037 193 T HN -0.208 nan 8.240 nan 0.000 0.481 194 P HA 0.028 nan 4.420 nan 0.000 0.227 194 P C 0.438 177.859 177.300 0.201 0.000 1.161 194 P CA 0.250 63.442 63.100 0.152 0.000 0.788 194 P CB -0.365 31.389 31.700 0.089 0.000 0.822 195 H N 0.974 120.096 119.070 0.087 0.000 1.637 195 H HA -0.184 4.372 4.556 0.000 0.000 0.314 195 H C 0.477 175.856 175.328 0.086 0.000 0.766 195 H CA 0.136 56.230 56.048 0.077 0.000 1.056 195 H CB -0.275 29.532 29.762 0.074 0.000 1.475 195 H HN 0.313 nan 8.280 nan 0.000 0.246 196 E N 2.926 123.094 120.200 -0.053 0.000 2.150 196 E HA -0.194 4.156 4.350 0.000 0.000 0.193 196 E C 1.942 178.445 176.600 -0.162 0.000 0.985 196 E CA 0.886 57.255 56.400 -0.053 0.000 0.814 196 E CB 0.006 29.692 29.700 -0.023 0.000 0.752 196 E HN 0.735 nan 8.360 nan 0.000 0.466 197 E N 0.344 120.314 120.200 -0.384 0.000 2.393 197 E HA -0.198 4.152 4.350 0.000 0.000 0.201 197 E C 1.081 177.517 176.600 -0.273 0.000 1.025 197 E CA 1.103 57.275 56.400 -0.380 0.000 0.856 197 E CB 0.141 29.517 29.700 -0.540 0.000 0.771 197 E HN 0.066 nan 8.360 nan 0.000 0.526 198 T N -0.844 113.582 114.554 -0.212 0.000 3.253 198 T HA 0.092 4.442 4.350 0.000 0.000 0.299 198 T C -0.743 174.068 174.700 0.186 0.000 0.927 198 T CA 0.155 62.273 62.100 0.031 0.000 0.926 198 T CB -0.080 68.887 68.868 0.165 0.000 1.183 198 T HN 0.286 nan 8.240 nan 0.000 0.557 199 N N 2.420 121.214 118.700 0.157 0.000 2.681 199 N HA -0.134 4.606 4.740 0.000 0.000 0.259 199 N C 0.262 176.015 175.510 0.407 0.000 1.066 199 N CA 0.534 53.760 53.050 0.294 0.000 0.717 199 N CB -1.210 37.469 38.487 0.319 0.000 0.885 199 N HN 0.316 nan 8.380 nan 0.000 0.547 200 N N 0.643 119.512 118.700 0.282 0.000 2.171 200 N HA -0.069 4.671 4.740 0.000 0.000 0.184 200 N C 1.316 177.023 175.510 0.327 0.000 1.021 200 N CA 0.941 54.144 53.050 0.254 0.000 0.854 200 N CB 0.066 38.697 38.487 0.240 0.000 0.994 200 N HN 0.508 nan 8.380 nan 0.000 0.426 201 E N 0.525 120.942 120.200 0.361 0.000 2.106 201 E HA -0.087 4.264 4.350 0.000 0.000 0.192 201 E C 1.925 178.760 176.600 0.392 0.000 0.984 201 E CA 1.102 57.777 56.400 0.459 0.000 0.806 201 E CB -0.183 29.738 29.700 0.367 0.000 0.750 201 E HN 0.464 nan 8.360 nan 0.000 0.458 202 S N 0.835 116.772 115.700 0.395 0.000 2.371 202 S HA -0.137 4.333 4.470 0.000 0.000 0.224 202 S C 2.010 176.849 174.600 0.399 0.000 1.029 202 S CA 0.549 59.003 58.200 0.424 0.000 0.978 202 S CB -0.748 62.750 63.200 0.497 0.000 0.833 202 S HN 0.258 nan 8.310 nan 0.000 0.466 203 F N 2.737 122.760 119.950 0.123 0.000 2.126 203 F HA -0.068 4.459 4.527 0.000 0.000 0.299 203 F C 2.188 177.874 175.800 -0.190 0.000 1.096 203 F CA 1.355 59.039 58.000 -0.528 0.000 1.255 203 F CB -0.356 37.967 39.000 -1.128 0.000 0.997 203 F HN 0.054 nan 8.300 nan 0.000 0.479 204 V N 0.762 120.682 119.914 0.011 0.000 2.407 204 V HA -0.306 3.814 4.120 0.000 0.000 0.248 204 V C 2.260 178.233 176.094 -0.201 0.000 1.055 204 V CA 2.093 64.255 62.300 -0.229 0.000 1.049 204 V CB -0.592 30.860 31.823 -0.618 0.000 0.662 204 V HN 0.367 nan 8.190 nan 0.000 0.455 205 I N -0.779 119.769 120.570 -0.036 0.000 2.193 205 I HA -0.240 3.931 4.170 0.000 0.000 0.240 205 I C 2.472 178.648 176.117 0.099 0.000 1.084 205 I CA 2.035 63.411 61.300 0.127 0.000 1.365 205 I CB -0.648 37.477 38.000 0.207 0.000 1.064 205 I HN 0.406 nan 8.210 nan 0.000 0.410 206 Y N 1.611 121.855 120.300 -0.092 0.000 2.081 206 Y HA -0.366 4.184 4.550 0.000 0.000 0.280 206 Y C 2.623 178.372 175.900 -0.252 0.000 1.163 206 Y CA 2.133 60.146 58.100 -0.145 0.000 1.135 206 Y CB -0.366 37.997 38.460 -0.162 0.000 0.970 206 Y HN 0.084 nan 8.280 nan 0.000 0.498 207 M N -0.915 118.339 119.600 -0.577 0.000 2.080 207 M HA -0.208 4.273 4.480 0.000 0.000 0.260 207 M C 1.671 177.759 176.300 -0.354 0.000 1.068 207 M CA 2.018 56.929 55.300 -0.649 0.000 1.109 207 M CB -0.417 31.792 32.600 -0.651 0.000 1.342 207 M HN 0.368 nan 8.290 nan 0.000 0.405 208 F N -0.168 119.675 119.950 -0.178 0.000 2.451 208 F HA -0.109 4.418 4.527 0.000 0.000 0.299 208 F C 1.905 177.719 175.800 0.022 0.000 1.101 208 F CA 0.727 58.694 58.000 -0.054 0.000 1.436 208 F CB -0.569 38.429 39.000 -0.003 0.000 1.074 208 F HN 0.004 nan 8.300 nan 0.000 0.553 209 V N -1.784 118.183 119.914 0.088 0.000 2.543 209 V HA -0.096 4.025 4.120 0.000 0.000 0.232 209 V C 2.124 178.162 176.094 -0.093 0.000 1.087 209 V CA 0.840 63.155 62.300 0.026 0.000 1.113 209 V CB -0.635 31.201 31.823 0.022 0.000 0.779 209 V HN -0.079 nan 8.190 nan 0.000 0.495 210 V N 0.417 120.161 119.914 -0.283 0.000 2.568 210 V HA -0.187 3.933 4.120 0.000 0.000 0.253 210 V C 1.442 177.246 176.094 -0.482 0.000 1.072 210 V CA 1.671 63.703 62.300 -0.445 0.000 1.084 210 V CB -0.833 30.519 31.823 -0.786 0.000 0.676 210 V HN 0.647 nan 8.190 nan 0.000 0.469 211 H N -2.885 116.100 119.070 -0.142 0.000 2.505 211 H HA 0.347 4.903 4.556 0.000 0.000 0.260 211 H C 0.378 175.666 175.328 -0.067 0.000 1.168 211 H CA -0.127 55.862 56.048 -0.099 0.000 0.945 211 H CB 0.841 30.517 29.762 -0.144 0.000 1.800 211 H HN 0.456 nan 8.280 nan 0.000 0.586 212 F N -0.483 119.368 119.950 -0.165 0.000 1.814 212 F HA 0.101 4.628 4.527 0.000 0.000 0.234 212 F C 1.174 176.918 175.800 -0.095 0.000 1.260 212 F CA -0.102 57.830 58.000 -0.113 0.000 1.272 212 F CB -0.464 38.552 39.000 0.026 0.000 2.003 212 F HN -0.045 nan 8.300 nan 0.000 0.142 213 I N 1.743 122.250 120.570 -0.104 0.000 2.208 213 I HA -0.306 3.864 4.170 0.000 0.000 0.245 213 I C 2.186 178.209 176.117 -0.157 0.000 1.097 213 I CA 2.076 63.254 61.300 -0.204 0.000 1.363 213 I CB -0.373 37.595 38.000 -0.053 0.000 1.051 213 I HN 0.297 nan 8.210 nan 0.000 0.413 214 I N 0.510 121.018 120.570 -0.103 0.000 2.133 214 I HA -0.187 3.983 4.170 0.000 0.000 0.238 214 I C -0.378 175.675 176.117 -0.107 0.000 1.074 214 I CA 1.619 62.878 61.300 -0.068 0.000 1.342 214 I CB -1.552 36.444 38.000 -0.007 0.000 1.053 214 I HN 0.127 nan 8.210 nan 0.000 0.404 215 P HA -0.164 nan 4.420 nan 0.000 0.218 215 P C 1.731 178.849 177.300 -0.303 0.000 1.148 215 P CA 1.146 64.012 63.100 -0.389 0.000 0.822 215 P CB 0.108 31.266 31.700 -0.903 0.000 0.784 216 L N -1.214 119.848 121.223 -0.268 0.000 2.044 216 L HA -0.058 4.282 4.340 0.000 0.000 0.205 216 L C 2.317 179.240 176.870 0.087 0.000 1.075 216 L CA 1.528 56.290 54.840 -0.130 0.000 0.747 216 L CB -1.474 40.505 42.059 -0.132 0.000 0.903 216 L HN 0.007 nan 8.230 nan 0.000 0.435 217 I N -0.971 119.623 120.570 0.039 0.000 2.151 217 I HA -0.326 3.844 4.170 0.000 0.000 0.243 217 I C 2.499 178.699 176.117 0.138 0.000 1.080 217 I CA 1.055 62.416 61.300 0.103 0.000 1.339 217 I CB -0.384 37.628 38.000 0.019 0.000 1.039 217 I HN 0.026 nan 8.210 nan 0.000 0.409 218 V N 1.166 121.111 119.914 0.052 0.000 2.261 218 V HA -0.288 3.832 4.120 0.000 0.000 0.246 218 V C 2.309 178.439 176.094 0.061 0.000 1.047 218 V CA 2.004 64.344 62.300 0.067 0.000 1.015 218 V CB -0.403 31.440 31.823 0.033 0.000 0.642 218 V HN 0.333 nan 8.190 nan 0.000 0.446 219 I N -1.234 119.297 120.570 -0.066 0.000 2.286 219 I HA -0.239 3.931 4.170 0.000 0.000 0.248 219 I C 2.255 178.233 176.117 -0.232 0.000 1.115 219 I CA 1.741 62.920 61.300 -0.202 0.000 1.392 219 I CB -0.343 37.413 38.000 -0.406 0.000 1.065 219 I HN 0.228 nan 8.210 nan 0.000 0.418 220 F N -0.222 119.740 119.950 0.020 0.000 2.234 220 F HA -0.122 4.405 4.527 0.000 0.000 0.296 220 F C 2.207 178.076 175.800 0.115 0.000 1.089 220 F CA 1.110 59.149 58.000 0.064 0.000 1.343 220 F CB -0.659 38.358 39.000 0.028 0.000 1.040 220 F HN -0.038 nan 8.300 nan 0.000 0.498 221 F N -0.171 119.880 119.950 0.167 0.000 2.113 221 F HA -0.238 4.289 4.527 0.000 0.000 0.297 221 F C 2.634 178.461 175.800 0.045 0.000 1.103 221 F CA 1.496 59.548 58.000 0.086 0.000 1.248 221 F CB -0.947 38.063 39.000 0.018 0.000 0.999 221 F HN 0.077 nan 8.300 nan 0.000 0.475 222 C N 0.315 119.627 119.300 0.021 0.000 2.403 222 C HA -0.282 4.178 4.460 0.000 0.000 0.277 222 C C 2.730 177.683 174.990 -0.061 0.000 1.248 222 C CA 1.570 60.533 59.018 -0.091 0.000 1.762 222 C CB -1.882 25.865 27.740 0.011 0.000 2.014 222 C HN 0.682 nan 8.230 nan 0.000 0.486 223 Y N 1.697 121.927 120.300 -0.117 0.000 2.293 223 Y HA 0.091 4.641 4.550 0.000 0.000 0.291 223 Y C 2.277 178.129 175.900 -0.080 0.000 1.137 223 Y CA 1.668 59.731 58.100 -0.061 0.000 1.202 223 Y CB -0.901 37.539 38.460 -0.034 0.000 0.990 223 Y HN 0.288 nan 8.280 nan 0.000 0.537 224 G N -0.329 108.322 108.800 -0.247 0.000 2.559 224 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 224 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 224 G C 1.294 175.997 174.900 -0.328 0.000 1.126 224 G CA 0.625 45.515 45.100 -0.351 0.000 0.778 224 G HN 0.379 nan 8.290 nan 0.000 0.543 225 Q N -0.389 119.241 119.800 -0.284 0.000 2.226 225 Q HA 0.161 4.501 4.340 0.000 0.000 0.199 225 Q C 1.445 177.461 176.000 0.028 0.000 0.945 225 Q CA 0.316 56.076 55.803 -0.073 0.000 0.861 225 Q CB -0.324 28.459 28.738 0.074 0.000 0.953 225 Q HN 0.390 nan 8.270 nan 0.000 0.490 226 L N 1.459 122.686 121.223 0.007 0.000 2.862 226 L HA 0.059 4.399 4.340 0.000 0.000 0.240 226 L C 1.409 178.214 176.870 -0.108 0.000 1.283 226 L CA 0.308 55.156 54.840 0.014 0.000 1.117 226 L CB -0.026 42.092 42.059 0.097 0.000 1.444 226 L HN -0.018 nan 8.230 nan 0.000 0.456 227 V N -1.317 118.506 119.914 -0.152 0.000 2.690 227 V HA -0.045 4.075 4.120 0.000 0.000 0.240 227 V C 1.844 177.934 176.094 -0.007 0.000 1.078 227 V CA 0.771 62.958 62.300 -0.188 0.000 1.102 227 V CB 0.161 31.828 31.823 -0.260 0.000 0.800 227 V HN 0.412 nan 8.190 nan 0.000 0.479 228 F N 1.606 121.494 119.950 -0.104 0.000 2.128 228 F HA 0.047 4.574 4.527 0.000 0.000 0.295 228 F C 1.885 177.660 175.800 -0.042 0.000 1.100 228 F CA 2.086 60.050 58.000 -0.061 0.000 1.260 228 F CB -0.726 38.245 39.000 -0.049 0.000 1.009 228 F HN 0.211 nan 8.300 nan 0.000 0.476 229 T N 0.423 114.920 114.554 -0.095 0.000 5.570 229 T HA -0.036 4.314 4.350 0.000 0.000 0.280 229 T C 0.256 174.870 174.700 -0.142 0.000 0.813 229 T CA 0.289 62.278 62.100 -0.185 0.000 1.702 229 T CB -0.775 68.056 68.868 -0.062 0.000 1.406 229 T HN -0.070 nan 8.240 nan 0.000 0.284 230 V N 2.807 122.679 119.914 -0.070 0.000 2.557 230 V HA 0.146 4.266 4.120 0.000 0.000 0.301 230 V C -0.187 175.896 176.094 -0.018 0.000 1.026 230 V CA 0.614 62.892 62.300 -0.037 0.000 1.137 230 V CB -0.434 31.390 31.823 0.002 0.000 0.917 230 V HN 0.468 nan 8.190 nan 0.000 0.484 231 K N 4.472 124.862 120.400 -0.016 0.000 2.340 231 K HA 0.446 4.766 4.320 0.000 0.000 0.244 231 K C 0.703 177.324 176.600 0.034 0.000 0.973 231 K CA -0.788 55.504 56.287 0.007 0.000 0.828 231 K CB 1.952 34.443 32.500 -0.014 0.000 1.226 231 K HN 0.603 nan 8.250 nan 0.000 0.437 232 E N 0.748 120.987 120.200 0.064 0.000 2.273 232 E HA -0.178 4.172 4.350 0.000 0.000 0.198 232 E C 0.234 176.859 176.600 0.042 0.000 1.002 232 E CA 0.783 57.222 56.400 0.066 0.000 0.828 232 E CB -0.100 29.650 29.700 0.084 0.000 0.747 232 E HN 0.563 nan 8.360 nan 0.000 0.491 233 A N 1.527 124.364 122.820 0.029 0.000 2.618 233 A HA 0.311 4.631 4.320 0.000 0.000 0.293 233 A C 0.056 177.647 177.584 0.012 0.000 1.413 233 A CA 0.361 52.408 52.037 0.017 0.000 1.074 233 A CB -0.426 18.578 19.000 0.007 0.000 1.087 233 A HN 0.184 nan 8.150 nan 0.000 0.553 234 A N 2.206 125.036 122.820 0.017 0.000 2.330 234 A HA 0.817 5.137 4.320 0.000 0.000 0.327 234 A C 0.554 178.145 177.584 0.011 0.000 1.155 234 A CA 0.096 52.141 52.037 0.014 0.000 0.803 234 A CB 0.934 19.948 19.000 0.022 0.000 1.208 234 A HN 1.634 nan 8.150 nan 0.000 0.477 235 A N 1.443 124.267 122.820 0.007 0.000 3.322 235 A HA 0.676 4.996 4.320 0.000 0.000 0.201 235 A C 0.733 178.321 177.584 0.007 0.000 1.668 235 A CA 0.056 52.096 52.037 0.006 0.000 0.861 235 A CB -0.009 18.992 19.000 0.001 0.000 1.769 235 A HN 0.948 nan 8.150 nan 0.000 0.578 236 Q N -0.845 118.958 119.800 0.005 0.000 2.782 236 Q HA 0.390 4.730 4.340 0.000 0.000 0.186 236 Q C -0.911 175.091 176.000 0.005 0.000 1.106 236 Q CA -0.686 55.120 55.803 0.005 0.000 0.757 236 Q CB -0.490 28.251 28.738 0.004 0.000 3.979 236 Q HN 0.545 nan 8.270 nan 0.000 0.389 237 Q N 1.644 121.446 119.800 0.004 0.000 2.262 237 Q HA -0.016 4.324 4.340 0.000 0.000 0.298 237 Q C -0.668 175.333 176.000 0.002 0.000 1.083 237 Q CA 0.841 56.646 55.803 0.003 0.000 0.962 237 Q CB 0.026 28.765 28.738 0.002 0.000 1.104 237 Q HN 0.509 nan 8.270 nan 0.000 0.376 238 Q N 0.853 120.654 119.800 0.003 0.000 0.987 238 Q HA -0.285 4.055 4.340 0.000 0.000 0.105 238 Q C -0.706 175.294 176.000 -0.001 0.000 1.161 238 Q CA 0.969 56.772 55.803 0.001 0.000 0.193 238 Q CB -0.377 28.361 28.738 -0.001 0.000 5.423 238 Q HN 0.799 nan 8.270 nan 0.000 0.292 239 E N -0.815 119.382 120.200 -0.004 0.000 2.490 239 E HA 0.260 4.610 4.350 0.000 0.000 0.184 239 E C -0.832 175.759 176.600 -0.014 0.000 0.927 239 E CA 0.705 57.099 56.400 -0.009 0.000 1.387 239 E CB 0.692 30.388 29.700 -0.007 0.000 1.570 239 E HN 0.530 nan 8.360 nan 0.000 0.762 240 S N -0.819 114.874 115.700 -0.012 0.000 4.687 240 S HA 0.487 4.957 4.470 0.000 0.000 0.039 240 S C -0.931 173.663 174.600 -0.010 0.000 0.861 240 S CA -0.022 58.169 58.200 -0.014 0.000 0.899 240 S CB -0.186 63.001 63.200 -0.022 0.000 0.359 240 S HN 0.925 nan 8.310 nan 0.000 0.802 241 A N -0.400 122.416 122.820 -0.006 0.000 2.187 241 A HA 0.324 4.644 4.320 0.000 0.000 0.589 241 A C 0.588 178.173 177.584 0.000 0.000 0.245 241 A CA -0.009 52.026 52.037 -0.003 0.000 0.252 241 A CB -1.144 17.854 19.000 -0.003 0.000 3.358 241 A HN 0.255 nan 8.150 nan 0.000 0.492 242 T N 1.663 116.218 114.554 0.002 0.000 2.946 242 T HA -0.100 4.250 4.350 0.000 0.000 0.271 242 T C 1.987 176.693 174.700 0.009 0.000 1.104 242 T CA 2.448 64.552 62.100 0.005 0.000 1.114 242 T CB -0.223 68.649 68.868 0.006 0.000 0.867 242 T HN 0.868 nan 8.240 nan 0.000 0.513 243 T N 1.364 115.923 114.554 0.008 0.000 2.812 243 T HA -0.079 4.271 4.350 0.000 0.000 0.264 243 T C 2.046 176.754 174.700 0.014 0.000 1.042 243 T CA 0.817 62.925 62.100 0.012 0.000 1.140 243 T CB -0.162 68.712 68.868 0.009 0.000 0.870 243 T HN 0.300 nan 8.240 nan 0.000 0.445 244 Q N 1.286 121.090 119.800 0.007 0.000 2.079 244 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 244 Q C 2.290 178.295 176.000 0.008 0.000 0.974 244 Q CA 1.652 57.457 55.803 0.004 0.000 0.840 244 Q CB -0.191 28.543 28.738 -0.006 0.000 0.898 244 Q HN 0.330 nan 8.270 nan 0.000 0.430 245 K N 0.621 121.026 120.400 0.008 0.000 2.032 245 K HA -0.098 4.222 4.320 0.000 0.000 0.209 245 K C 1.841 178.453 176.600 0.020 0.000 1.048 245 K CA 1.887 58.181 56.287 0.011 0.000 0.927 245 K CB -0.701 31.804 32.500 0.009 0.000 0.712 245 K HN 0.205 nan 8.250 nan 0.000 0.441 246 A N 0.075 122.909 122.820 0.023 0.000 2.121 246 A HA -0.073 4.247 4.320 0.000 0.000 0.218 246 A C 1.915 179.524 177.584 0.041 0.000 1.154 246 A CA 1.619 53.676 52.037 0.032 0.000 0.679 246 A CB -0.488 18.531 19.000 0.032 0.000 0.795 246 A HN 0.451 nan 8.150 nan 0.000 0.458 247 E N -0.027 120.196 120.200 0.038 0.000 2.285 247 E HA -0.050 4.301 4.350 0.000 0.000 0.194 247 E C 1.848 178.477 176.600 0.048 0.000 0.997 247 E CA 1.024 57.452 56.400 0.047 0.000 0.845 247 E CB -0.128 29.595 29.700 0.038 0.000 0.782 247 E HN 0.627 nan 8.360 nan 0.000 0.491 248 K N 0.172 120.594 120.400 0.038 0.000 2.167 248 K HA -0.087 4.233 4.320 0.000 0.000 0.203 248 K C 2.005 178.634 176.600 0.048 0.000 1.052 248 K CA 1.082 57.392 56.287 0.039 0.000 0.956 248 K CB 0.053 32.568 32.500 0.026 0.000 0.735 248 K HN 0.096 nan 8.250 nan 0.000 0.451 249 E N 0.125 120.354 120.200 0.048 0.000 2.031 249 E HA -0.168 4.182 4.350 0.000 0.000 0.193 249 E C 1.783 178.424 176.600 0.068 0.000 0.994 249 E CA 1.356 57.789 56.400 0.054 0.000 0.800 249 E CB 0.093 29.823 29.700 0.051 0.000 0.752 249 E HN 0.088 nan 8.360 nan 0.000 0.447 250 V N 1.026 120.984 119.914 0.074 0.000 2.392 250 V HA -0.262 3.858 4.120 0.000 0.000 0.249 250 V C 2.398 178.539 176.094 0.079 0.000 1.059 250 V CA 2.212 64.564 62.300 0.086 0.000 1.051 250 V CB -0.708 31.169 31.823 0.091 0.000 0.658 250 V HN 0.399 nan 8.190 nan 0.000 0.455 251 T N -0.832 113.768 114.554 0.077 0.000 2.821 251 T HA -0.158 4.192 4.350 0.000 0.000 0.267 251 T C 2.171 176.915 174.700 0.075 0.000 1.046 251 T CA 1.000 63.149 62.100 0.080 0.000 1.139 251 T CB -0.252 68.669 68.868 0.088 0.000 0.871 251 T HN 0.170 nan 8.240 nan 0.000 0.454 252 R N 1.128 121.671 120.500 0.070 0.000 2.083 252 R HA 0.028 4.368 4.340 0.000 0.000 0.237 252 R C 2.384 178.718 176.300 0.056 0.000 1.137 252 R CA 1.489 57.627 56.100 0.064 0.000 0.951 252 R CB -1.006 29.330 30.300 0.059 0.000 0.851 252 R HN 0.450 nan 8.270 nan 0.000 0.434 253 M N 0.025 119.664 119.600 0.065 0.000 2.080 253 M HA -0.174 4.306 4.480 0.000 0.000 0.260 253 M C 1.955 178.287 176.300 0.054 0.000 1.068 253 M CA 1.694 57.037 55.300 0.071 0.000 1.109 253 M CB -0.018 32.639 32.600 0.096 0.000 1.342 253 M HN -0.050 nan 8.290 nan 0.000 0.405 254 V N 0.712 120.653 119.914 0.044 0.000 2.490 254 V HA -0.272 3.848 4.120 0.000 0.000 0.250 254 V C 2.157 178.242 176.094 -0.014 0.000 1.061 254 V CA 1.645 63.957 62.300 0.019 0.000 1.064 254 V CB -0.611 31.227 31.823 0.025 0.000 0.670 254 V HN 0.494 nan 8.190 nan 0.000 0.461 255 I N -0.860 119.702 120.570 -0.014 0.000 2.193 255 I HA -0.165 4.005 4.170 0.000 0.000 0.240 255 I C 2.305 178.388 176.117 -0.056 0.000 1.084 255 I CA 1.124 62.376 61.300 -0.080 0.000 1.365 255 I CB -0.363 37.602 38.000 -0.058 0.000 1.064 255 I HN 0.149 nan 8.210 nan 0.000 0.410 256 I N 0.584 121.151 120.570 -0.005 0.000 2.151 256 I HA -0.353 3.817 4.170 0.000 0.000 0.243 256 I C 2.610 178.744 176.117 0.028 0.000 1.080 256 I CA 2.087 63.395 61.300 0.014 0.000 1.339 256 I CB -0.850 37.173 38.000 0.039 0.000 1.039 256 I HN 0.314 nan 8.210 nan 0.000 0.409 257 M N -0.396 119.238 119.600 0.057 0.000 2.195 257 M HA -0.206 4.275 4.480 0.000 0.000 0.260 257 M C 2.258 178.634 176.300 0.127 0.000 1.066 257 M CA 1.406 56.781 55.300 0.125 0.000 1.089 257 M CB -0.333 32.328 32.600 0.102 0.000 1.377 257 M HN 0.071 nan 8.290 nan 0.000 0.411 258 V N 0.314 120.241 119.914 0.022 0.000 2.255 258 V HA -0.236 3.884 4.120 0.000 0.000 0.243 258 V C 2.280 178.411 176.094 0.061 0.000 1.038 258 V CA 1.274 63.569 62.300 -0.008 0.000 1.008 258 V CB -0.597 31.112 31.823 -0.190 0.000 0.645 258 V HN 0.351 nan 8.190 nan 0.000 0.449 259 I N 1.181 121.755 120.570 0.008 0.000 2.236 259 I HA -0.305 3.865 4.170 0.000 0.000 0.249 259 I C 2.648 178.767 176.117 0.004 0.000 1.102 259 I CA 2.200 63.515 61.300 0.025 0.000 1.365 259 I CB -1.846 36.153 38.000 -0.001 0.000 1.051 259 I HN 0.340 nan 8.210 nan 0.000 0.420 260 A N 0.166 122.952 122.820 -0.057 0.000 1.930 260 A HA -0.208 4.112 4.320 0.000 0.000 0.217 260 A C 2.318 179.677 177.584 -0.375 0.000 1.175 260 A CA 1.113 52.947 52.037 -0.338 0.000 0.627 260 A CB -0.928 17.784 19.000 -0.481 0.000 0.815 260 A HN 0.378 nan 8.150 nan 0.000 0.443 261 F N 0.469 120.388 119.950 -0.052 0.000 2.113 261 F HA -0.096 4.431 4.527 0.000 0.000 0.297 261 F C 1.926 177.879 175.800 0.255 0.000 1.103 261 F CA 1.647 59.805 58.000 0.263 0.000 1.248 261 F CB -0.215 38.959 39.000 0.291 0.000 0.999 261 F HN 0.137 nan 8.300 nan 0.000 0.475 262 L N 0.190 121.664 121.223 0.419 0.000 1.989 262 L HA -0.283 4.057 4.340 0.000 0.000 0.211 262 L C 2.460 179.439 176.870 0.181 0.000 1.071 262 L CA 1.711 56.758 54.840 0.345 0.000 0.749 262 L CB -0.814 41.417 42.059 0.287 0.000 0.890 262 L HN 0.184 nan 8.230 nan 0.000 0.431 263 I N -1.109 119.512 120.570 0.084 0.000 2.194 263 I HA -0.405 3.765 4.170 0.000 0.000 0.246 263 I C 2.680 178.873 176.117 0.127 0.000 1.093 263 I CA 1.331 62.677 61.300 0.077 0.000 1.355 263 I CB -0.426 37.594 38.000 0.033 0.000 1.046 263 I HN 0.429 nan 8.210 nan 0.000 0.413 264 C N -0.562 118.673 119.300 -0.108 0.000 2.448 264 C HA -0.123 4.337 4.460 0.000 0.000 0.280 264 C C 2.190 176.814 174.990 -0.612 0.000 1.398 264 C CA 0.470 59.221 59.018 -0.444 0.000 1.774 264 C CB -1.141 26.163 27.740 -0.726 0.000 1.888 264 C HN 0.662 nan 8.230 nan 0.000 0.519 265 W N -2.148 119.094 121.300 -0.096 0.000 2.873 265 W HA 0.272 4.932 4.660 0.000 0.000 0.282 265 W C 1.819 178.418 176.519 0.134 0.000 1.118 265 W CA -0.433 56.885 57.345 -0.044 0.000 1.480 265 W CB -0.259 29.035 29.460 -0.278 0.000 0.954 265 W HN -0.055 nan 8.180 nan 0.000 0.591 266 L N 2.122 123.552 121.223 0.346 0.000 2.012 266 L HA -0.124 4.216 4.340 0.000 0.000 0.210 266 L C -0.114 176.871 176.870 0.191 0.000 1.073 266 L CA 1.885 56.904 54.840 0.299 0.000 0.748 266 L CB -2.545 39.656 42.059 0.237 0.000 0.891 266 L HN -0.140 nan 8.230 nan 0.000 0.431 267 P HA -0.261 nan 4.420 nan 0.000 0.216 267 P C 1.651 178.998 177.300 0.079 0.000 1.150 267 P CA 1.634 64.782 63.100 0.081 0.000 0.837 267 P CB -0.162 31.572 31.700 0.057 0.000 0.786 268 Y N 1.229 121.569 120.300 0.067 0.000 2.184 268 Y HA 0.054 4.604 4.550 0.000 0.000 0.290 268 Y C 2.685 178.612 175.900 0.045 0.000 1.129 268 Y CA 1.757 59.901 58.100 0.073 0.000 1.144 268 Y CB -1.048 37.525 38.460 0.189 0.000 0.995 268 Y HN -0.076 nan 8.280 nan 0.000 0.513 269 A N 0.253 123.146 122.820 0.121 0.000 1.933 269 A HA -0.092 4.228 4.320 0.000 0.000 0.218 269 A C 2.441 179.973 177.584 -0.088 0.000 1.175 269 A CA 1.733 53.736 52.037 -0.057 0.000 0.628 269 A CB -1.717 17.171 19.000 -0.187 0.000 0.814 269 A HN 0.613 nan 8.150 nan 0.000 0.444 270 G N -0.439 108.338 108.800 -0.038 0.000 2.480 270 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 270 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 270 G C 1.521 176.370 174.900 -0.086 0.000 1.200 270 G CA 1.318 46.404 45.100 -0.024 0.000 0.782 270 G HN 0.325 nan 8.290 nan 0.000 0.554 271 V N 1.687 121.454 119.914 -0.244 0.000 2.392 271 V HA -0.148 3.972 4.120 0.000 0.000 0.249 271 V C 3.327 179.170 176.094 -0.418 0.000 1.059 271 V CA 1.997 64.028 62.300 -0.448 0.000 1.051 271 V CB -0.883 30.488 31.823 -0.754 0.000 0.658 271 V HN 0.508 nan 8.190 nan 0.000 0.455 272 A N -0.419 122.091 122.820 -0.518 0.000 1.865 272 A HA -0.263 4.057 4.320 0.000 0.000 0.217 272 A C 2.118 179.516 177.584 -0.311 0.000 1.191 272 A CA 2.153 53.759 52.037 -0.718 0.000 0.623 272 A CB -0.776 17.635 19.000 -0.982 0.000 0.826 272 A HN 0.489 nan 8.150 nan 0.000 0.444 273 F N -1.106 118.701 119.950 -0.237 0.000 2.171 273 F HA -0.142 4.385 4.527 0.000 0.000 0.300 273 F C 2.095 177.852 175.800 -0.072 0.000 1.090 273 F CA 1.587 59.406 58.000 -0.301 0.000 1.293 273 F CB -0.578 38.071 39.000 -0.586 0.000 1.013 273 F HN 0.414 nan 8.300 nan 0.000 0.486 274 Y N 0.683 120.921 120.300 -0.105 0.000 2.030 274 Y HA -0.312 4.238 4.550 0.000 0.000 0.274 274 Y C 2.311 178.128 175.900 -0.139 0.000 1.153 274 Y CA 2.398 60.408 58.100 -0.150 0.000 1.115 274 Y CB -0.823 37.550 38.460 -0.145 0.000 0.969 274 Y HN 0.071 nan 8.280 nan 0.000 0.488 275 I N -0.693 119.874 120.570 -0.006 0.000 2.118 275 I HA -0.370 3.800 4.170 0.000 0.000 0.241 275 I C 2.299 178.353 176.117 -0.105 0.000 1.070 275 I CA 1.841 63.072 61.300 -0.115 0.000 1.327 275 I CB -0.681 37.071 38.000 -0.413 0.000 1.034 275 I HN 0.308 nan 8.210 nan 0.000 0.405 276 F N 1.870 121.668 119.950 -0.253 0.000 2.147 276 F HA -0.313 4.214 4.527 0.000 0.000 0.301 276 F C 2.558 178.209 175.800 -0.248 0.000 1.084 276 F CA 2.066 59.939 58.000 -0.210 0.000 1.268 276 F CB -0.679 38.179 39.000 -0.236 0.000 1.009 276 F HN 0.187 nan 8.300 nan 0.000 0.486 277 T N -3.394 110.921 114.554 -0.399 0.000 3.206 277 T HA 0.130 4.481 4.350 0.000 0.000 0.253 277 T C -0.139 174.336 174.700 -0.373 0.000 1.042 277 T CA 0.256 62.095 62.100 -0.435 0.000 0.931 277 T CB -0.632 68.002 68.868 -0.390 0.000 1.029 277 T HN 0.432 nan 8.240 nan 0.000 0.564 278 H N 0.315 119.149 119.070 -0.393 0.000 3.233 278 H HA 0.299 4.855 4.556 0.000 0.000 0.232 278 H C -0.468 174.844 175.328 -0.026 0.000 1.322 278 H CA -0.903 54.992 56.048 -0.254 0.000 1.043 278 H CB -0.219 29.285 29.762 -0.429 0.000 2.572 278 H HN 0.434 nan 8.280 nan 0.000 0.597 279 Q N 0.366 120.168 119.800 0.003 0.000 2.286 279 Q HA 0.303 4.643 4.340 0.000 0.000 0.290 279 Q C 1.031 177.079 176.000 0.080 0.000 1.049 279 Q CA 1.163 57.000 55.803 0.057 0.000 0.923 279 Q CB 0.646 29.345 28.738 -0.064 0.000 1.183 279 Q HN 0.710 nan 8.270 nan 0.000 0.383 280 G N 1.488 110.358 108.800 0.117 0.000 2.199 280 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 280 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 280 G C 0.354 175.296 174.900 0.070 0.000 0.982 280 G CA 0.237 45.398 45.100 0.102 0.000 0.632 280 G HN 0.783 nan 8.290 nan 0.000 0.529 281 S N -0.309 115.469 115.700 0.130 0.000 2.617 281 S HA 0.455 4.925 4.470 0.000 0.000 0.255 281 S C -0.021 174.545 174.600 -0.056 0.000 1.318 281 S CA 0.328 58.600 58.200 0.121 0.000 0.978 281 S CB 1.462 64.846 63.200 0.306 0.000 0.961 281 S HN 0.266 nan 8.310 nan 0.000 0.582 282 D N 1.004 121.399 120.400 -0.010 0.000 2.500 282 D HA 0.399 5.039 4.640 0.000 0.000 0.219 282 D C -0.803 175.455 176.300 -0.069 0.000 1.137 282 D CA -0.625 53.309 54.000 -0.110 0.000 0.946 282 D CB -0.882 39.886 40.800 -0.053 0.000 1.022 282 D HN 0.444 nan 8.370 nan 0.000 0.518 283 F N 0.154 120.180 119.950 0.128 0.000 2.575 283 F HA 0.899 5.427 4.527 0.000 0.000 0.330 283 F C 0.581 176.476 175.800 0.159 0.000 1.056 283 F CA -1.218 56.805 58.000 0.039 0.000 0.964 283 F CB 1.040 40.112 39.000 0.121 0.000 1.258 283 F HN 0.083 nan 8.300 nan 0.000 0.484 284 G N -0.485 108.541 108.800 0.376 0.000 2.932 284 G HA2 0.548 4.508 3.960 0.000 0.000 0.283 284 G HA3 0.548 4.508 3.960 0.000 0.000 0.283 284 G C -2.313 172.841 174.900 0.422 0.000 1.336 284 G CA -1.850 43.452 45.100 0.336 0.000 1.056 284 G HN 0.436 nan 8.290 nan 0.000 0.522 285 P HA -0.093 nan 4.420 nan 0.000 0.215 285 P C 1.709 179.111 177.300 0.171 0.000 1.153 285 P CA 0.937 64.165 63.100 0.215 0.000 0.853 285 P CB 0.207 31.956 31.700 0.082 0.000 0.788 286 I N -1.590 119.057 120.570 0.129 0.000 2.546 286 I HA -0.154 4.016 4.170 0.000 0.000 0.255 286 I C 2.383 178.616 176.117 0.192 0.000 1.163 286 I CA 0.498 61.845 61.300 0.079 0.000 1.457 286 I CB -1.801 36.214 38.000 0.025 0.000 1.092 286 I HN -0.138 nan 8.210 nan 0.000 0.434 287 F N 2.210 122.210 119.950 0.082 0.000 2.045 287 F HA -0.313 4.214 4.527 0.000 0.000 0.297 287 F C 2.438 178.270 175.800 0.052 0.000 1.114 287 F CA 2.290 60.328 58.000 0.064 0.000 1.207 287 F CB -0.468 38.607 39.000 0.124 0.000 0.964 287 F HN 0.119 nan 8.300 nan 0.000 0.486 288 M N -0.642 119.012 119.600 0.091 0.000 2.441 288 M HA 0.085 4.565 4.480 0.000 0.000 0.244 288 M C 1.590 177.988 176.300 0.164 0.000 1.122 288 M CA 0.974 56.272 55.300 -0.003 0.000 1.041 288 M CB -0.678 31.962 32.600 0.066 0.000 1.438 288 M HN 0.030 nan 8.290 nan 0.000 0.484 289 T N 1.024 115.671 114.554 0.155 0.000 2.701 289 T HA -0.053 4.297 4.350 0.000 0.000 0.263 289 T C 1.746 176.543 174.700 0.163 0.000 1.040 289 T CA 1.667 63.865 62.100 0.163 0.000 1.147 289 T CB -0.176 68.659 68.868 -0.055 0.000 0.865 289 T HN 0.274 nan 8.240 nan 0.000 0.426 290 I N 2.324 122.928 120.570 0.057 0.000 2.091 290 I HA -0.126 4.044 4.170 0.000 0.000 0.239 290 I C -0.241 175.946 176.117 0.117 0.000 1.061 290 I CA 1.552 62.871 61.300 0.032 0.000 1.317 290 I CB -2.809 35.181 38.000 -0.016 0.000 1.031 290 I HN 0.234 nan 8.210 nan 0.000 0.401 291 P HA -0.142 nan 4.420 nan 0.000 0.216 291 P C 1.654 179.112 177.300 0.264 0.000 1.153 291 P CA 2.237 65.447 63.100 0.184 0.000 0.848 291 P CB 0.013 31.786 31.700 0.122 0.000 0.787 292 A N -0.137 122.879 122.820 0.328 0.000 1.873 292 A HA -0.183 4.137 4.320 0.000 0.000 0.218 292 A C 2.016 179.630 177.584 0.049 0.000 1.193 292 A CA 1.698 53.889 52.037 0.258 0.000 0.629 292 A CB -1.853 17.366 19.000 0.364 0.000 0.826 292 A HN 0.113 nan 8.150 nan 0.000 0.447 293 F N -1.969 117.985 119.950 0.008 0.000 2.710 293 F HA 0.106 4.634 4.527 0.000 0.000 0.298 293 F C 1.673 177.477 175.800 0.006 0.000 1.137 293 F CA 0.346 58.332 58.000 -0.024 0.000 1.444 293 F CB -0.272 38.651 39.000 -0.128 0.000 1.111 293 F HN 0.381 nan 8.300 nan 0.000 0.580 294 F N 0.613 120.568 119.950 0.007 0.000 2.270 294 F HA 0.137 4.664 4.527 0.000 0.000 0.295 294 F C 2.203 177.914 175.800 -0.148 0.000 1.087 294 F CA 0.959 58.934 58.000 -0.042 0.000 1.365 294 F CB -0.603 38.349 39.000 -0.080 0.000 1.056 294 F HN -0.119 nan 8.300 nan 0.000 0.506 295 A N 0.617 123.173 122.820 -0.440 0.000 2.070 295 A HA -0.164 4.157 4.320 0.000 0.000 0.220 295 A C 2.097 179.247 177.584 -0.724 0.000 1.159 295 A CA 1.350 52.831 52.037 -0.927 0.000 0.656 295 A CB -0.756 17.537 19.000 -1.180 0.000 0.800 295 A HN 0.471 nan 8.150 nan 0.000 0.453 296 K N 0.004 120.167 120.400 -0.396 0.000 2.515 296 K HA -0.082 4.239 4.320 0.000 0.000 0.196 296 K C 1.689 178.203 176.600 -0.143 0.000 1.038 296 K CA 1.361 57.504 56.287 -0.241 0.000 0.967 296 K CB -0.328 31.899 32.500 -0.455 0.000 0.780 296 K HN 0.743 nan 8.250 nan 0.000 0.483 297 T N -1.655 112.744 114.554 -0.257 0.000 3.072 297 T HA -0.082 4.268 4.350 0.000 0.000 0.266 297 T C 1.904 176.563 174.700 -0.069 0.000 1.127 297 T CA 0.992 62.993 62.100 -0.164 0.000 1.107 297 T CB -0.197 68.514 68.868 -0.261 0.000 0.910 297 T HN 0.171 nan 8.240 nan 0.000 0.513 298 S N 1.841 117.461 115.700 -0.132 0.000 2.440 298 S HA 0.069 4.539 4.470 0.000 0.000 0.238 298 S C 2.196 176.689 174.600 -0.178 0.000 1.010 298 S CA 0.599 58.747 58.200 -0.087 0.000 0.972 298 S CB -0.742 62.467 63.200 0.015 0.000 0.774 298 S HN 0.723 nan 8.310 nan 0.000 0.501 299 A N 0.765 123.569 122.820 -0.026 0.000 2.235 299 A HA 0.393 4.713 4.320 0.000 0.000 0.208 299 A C 2.028 179.552 177.584 -0.098 0.000 1.172 299 A CA 0.869 52.874 52.037 -0.054 0.000 0.786 299 A CB -0.426 18.585 19.000 0.018 0.000 0.804 299 A HN 1.239 nan 8.150 nan 0.000 0.479 300 V N -3.931 115.922 119.914 -0.102 0.000 3.332 300 V HA 0.086 4.206 4.120 0.000 0.000 0.263 300 V C 1.778 177.843 176.094 -0.049 0.000 1.562 300 V CA 0.781 63.040 62.300 -0.068 0.000 1.040 300 V CB -1.182 30.634 31.823 -0.013 0.000 0.857 300 V HN 0.528 nan 8.190 nan 0.000 0.428 301 Y N 2.369 122.655 120.300 -0.024 0.000 2.274 301 Y HA 0.020 4.570 4.550 0.000 0.000 0.290 301 Y C 1.863 177.773 175.900 0.016 0.000 1.145 301 Y CA 1.957 60.051 58.100 -0.010 0.000 1.203 301 Y CB -1.698 36.742 38.460 -0.033 0.000 0.984 301 Y HN 0.364 nan 8.280 nan 0.000 0.533 302 N N 1.617 120.143 118.700 -0.291 0.000 2.025 302 N HA -0.120 4.620 4.740 0.000 0.000 0.194 302 N C -0.915 174.600 175.510 0.008 0.000 1.044 302 N CA 2.040 55.030 53.050 -0.100 0.000 0.851 302 N CB -1.079 37.257 38.487 -0.252 0.000 1.036 302 N HN 0.277 nan 8.380 nan 0.000 0.422 303 P HA -0.136 nan 4.420 nan 0.000 0.216 303 P C 1.157 178.549 177.300 0.154 0.000 1.150 303 P CA 0.926 64.073 63.100 0.077 0.000 0.843 303 P CB 0.084 31.812 31.700 0.046 0.000 0.787 304 V N -0.844 119.142 119.914 0.120 0.000 2.515 304 V HA -0.194 3.926 4.120 0.000 0.000 0.250 304 V C 2.272 178.452 176.094 0.143 0.000 1.058 304 V CA 1.434 63.808 62.300 0.124 0.000 1.064 304 V CB -0.934 30.953 31.823 0.107 0.000 0.675 304 V HN 0.092 nan 8.190 nan 0.000 0.461 305 I N -1.288 119.383 120.570 0.168 0.000 2.286 305 I HA -0.207 3.963 4.170 0.000 0.000 0.245 305 I C 2.437 178.671 176.117 0.196 0.000 1.104 305 I CA 1.542 62.941 61.300 0.165 0.000 1.397 305 I CB -0.451 37.655 38.000 0.177 0.000 1.072 305 I HN 0.306 nan 8.210 nan 0.000 0.417 306 Y N 2.053 122.370 120.300 0.029 0.000 2.053 306 Y HA -0.260 4.290 4.550 0.000 0.000 0.277 306 Y C 2.346 178.299 175.900 0.088 0.000 1.159 306 Y CA 1.553 59.648 58.100 -0.008 0.000 1.125 306 Y CB -0.606 37.766 38.460 -0.148 0.000 0.969 306 Y HN 0.047 nan 8.280 nan 0.000 0.492 307 I N -0.373 120.305 120.570 0.180 0.000 2.567 307 I HA -0.296 3.874 4.170 0.000 0.000 0.257 307 I C 1.665 177.819 176.117 0.062 0.000 1.184 307 I CA 0.842 62.211 61.300 0.115 0.000 1.451 307 I CB -0.282 37.801 38.000 0.139 0.000 1.089 307 I HN 0.250 nan 8.210 nan 0.000 0.441 308 M N -1.002 118.646 119.600 0.080 0.000 2.461 308 M HA 0.182 4.663 4.480 0.000 0.000 0.255 308 M C 1.455 177.788 176.300 0.055 0.000 1.137 308 M CA 0.974 56.308 55.300 0.056 0.000 1.086 308 M CB -0.108 32.528 32.600 0.061 0.000 1.356 308 M HN 0.195 nan 8.290 nan 0.000 0.487 309 M N -0.365 119.280 119.600 0.076 0.000 2.589 309 M HA 0.232 4.712 4.480 0.000 0.000 0.344 309 M C -0.058 176.287 176.300 0.075 0.000 1.168 309 M CA 0.037 55.382 55.300 0.076 0.000 0.956 309 M CB 0.488 33.143 32.600 0.092 0.000 1.370 309 M HN 0.071 nan 8.290 nan 0.000 0.518 310 N N 0.994 119.721 118.700 0.044 0.000 2.594 310 N HA 0.130 4.870 4.740 0.000 0.000 0.280 310 N C 0.072 175.575 175.510 -0.011 0.000 1.156 310 N CA 0.105 53.170 53.050 0.026 0.000 0.831 310 N CB 1.515 40.003 38.487 0.001 0.000 1.379 310 N HN -0.045 nan 8.380 nan 0.000 0.536 311 K N 1.832 122.230 120.400 -0.003 0.000 2.020 311 K HA -0.185 4.135 4.320 0.000 0.000 0.212 311 K C 1.820 178.390 176.600 -0.050 0.000 1.050 311 K CA 1.842 58.115 56.287 -0.023 0.000 0.929 311 K CB 0.016 32.510 32.500 -0.009 0.000 0.714 311 K HN 0.603 nan 8.250 nan 0.000 0.443 312 Q N -0.937 118.845 119.800 -0.030 0.000 1.975 312 Q HA -0.225 4.115 4.340 0.000 0.000 0.205 312 Q C 2.020 177.951 176.000 -0.115 0.000 0.990 312 Q CA 2.195 57.969 55.803 -0.047 0.000 0.845 312 Q CB -0.390 28.351 28.738 0.004 0.000 0.913 312 Q HN 0.351 nan 8.270 nan 0.000 0.420 313 F N 1.192 120.988 119.950 -0.256 0.000 2.120 313 F HA -0.249 4.278 4.527 0.000 0.000 0.300 313 F C 2.505 178.105 175.800 -0.334 0.000 1.095 313 F CA 2.143 59.908 58.000 -0.391 0.000 1.249 313 F CB -0.322 38.190 39.000 -0.814 0.000 0.995 313 F HN 0.064 nan 8.300 nan 0.000 0.480 314 R N 0.408 120.719 120.500 -0.315 0.000 2.096 314 R HA -0.216 4.124 4.340 0.000 0.000 0.240 314 R C 2.206 178.319 176.300 -0.312 0.000 1.139 314 R CA 2.037 57.967 56.100 -0.283 0.000 0.952 314 R CB -0.509 29.714 30.300 -0.128 0.000 0.854 314 R HN 0.339 nan 8.270 nan 0.000 0.436 315 N N -0.053 118.493 118.700 -0.256 0.000 2.142 315 N HA -0.149 4.592 4.740 0.000 0.000 0.186 315 N C 1.823 177.162 175.510 -0.284 0.000 1.023 315 N CA 1.560 54.485 53.050 -0.209 0.000 0.852 315 N CB -0.272 38.131 38.487 -0.139 0.000 0.998 315 N HN 0.341 nan 8.380 nan 0.000 0.424 316 C N 1.122 120.150 119.300 -0.453 0.000 2.411 316 C HA -0.056 4.404 4.460 0.000 0.000 0.279 316 C C 2.808 177.449 174.990 -0.582 0.000 1.288 316 C CA 0.382 58.981 59.018 -0.698 0.000 1.764 316 C CB -0.986 26.053 27.740 -1.167 0.000 1.974 316 C HN 0.475 nan 8.230 nan 0.000 0.498 317 M N 0.497 119.747 119.600 -0.584 0.000 2.077 317 M HA -0.124 4.356 4.480 0.000 0.000 0.261 317 M C 2.131 178.304 176.300 -0.211 0.000 1.070 317 M CA 1.910 56.965 55.300 -0.409 0.000 1.125 317 M CB -0.190 32.134 32.600 -0.460 0.000 1.339 317 M HN 0.221 nan 8.290 nan 0.000 0.409 318 V N 0.120 119.920 119.914 -0.190 0.000 2.332 318 V HA -0.273 3.847 4.120 0.000 0.000 0.248 318 V C 2.281 178.332 176.094 -0.071 0.000 1.055 318 V CA 2.335 64.569 62.300 -0.110 0.000 1.038 318 V CB -1.269 30.497 31.823 -0.096 0.000 0.651 318 V HN 0.566 nan 8.190 nan 0.000 0.450 319 T N -0.325 114.189 114.554 -0.068 0.000 2.788 319 T HA -0.180 4.170 4.350 0.000 0.000 0.268 319 T C 1.942 176.673 174.700 0.051 0.000 1.044 319 T CA 2.085 64.191 62.100 0.008 0.000 1.139 319 T CB -0.288 68.623 68.868 0.071 0.000 0.867 319 T HN 0.607 nan 8.240 nan 0.000 0.454 320 T N 2.271 116.863 114.554 0.063 0.000 2.698 320 T HA 0.104 4.454 4.350 0.000 0.000 0.260 320 T C 2.016 176.728 174.700 0.020 0.000 1.044 320 T CA 0.777 62.939 62.100 0.104 0.000 1.149 320 T CB -0.450 68.493 68.868 0.126 0.000 0.864 320 T HN 0.225 nan 8.240 nan 0.000 0.419 321 L N 0.769 121.975 121.223 -0.028 0.000 2.042 321 L HA -0.089 4.251 4.340 0.000 0.000 0.210 321 L C 2.028 178.881 176.870 -0.028 0.000 1.076 321 L CA 0.842 55.656 54.840 -0.044 0.000 0.749 321 L CB -0.663 41.361 42.059 -0.058 0.000 0.893 321 L HN 0.342 nan 8.230 nan 0.000 0.432 322 C N -0.528 118.759 119.300 -0.022 0.000 2.379 322 C HA 0.089 4.549 4.460 0.000 0.000 0.376 322 C C 2.005 176.991 174.990 -0.007 0.000 1.323 322 C CA -0.720 58.288 59.018 -0.016 0.000 1.575 322 C CB -2.438 25.293 27.740 -0.016 0.000 1.661 322 C HN 0.741 nan 8.230 nan 0.000 0.594 323 C N 0.563 119.861 119.300 -0.004 0.000 5.885 323 C HA -0.330 4.130 4.460 0.000 0.000 0.328 323 C C 2.760 177.755 174.990 0.009 0.000 2.433 323 C CA 1.616 60.637 59.018 0.005 0.000 2.197 323 C CB -1.839 25.901 27.740 0.000 0.000 3.236 323 C HN 0.675 nan 8.230 nan 0.000 0.260 324 G N 0.266 109.068 108.800 0.003 0.000 2.844 324 G HA2 0.038 3.998 3.960 0.000 0.000 0.211 324 G HA3 0.038 3.998 3.960 0.000 0.000 0.211 324 G C 0.818 175.720 174.900 0.004 0.000 1.368 324 G CA 2.477 47.578 45.100 0.001 0.000 0.815 324 G HN 0.924 nan 8.290 nan 0.000 0.649 325 K N -2.035 118.367 120.400 0.003 0.000 1.839 325 K HA 0.080 4.400 4.320 0.000 0.000 0.311 325 K C -0.722 175.877 176.600 -0.002 0.000 1.042 325 K CA 0.213 56.504 56.287 0.006 0.000 0.518 325 K CB -0.395 32.108 32.500 0.005 0.000 3.438 325 K HN 0.293 nan 8.250 nan 0.000 1.216 326 N N 2.178 120.875 118.700 -0.004 0.000 2.608 326 N HA -0.083 4.657 4.740 0.000 0.000 0.273 326 N C -2.683 172.818 175.510 -0.015 0.000 1.133 326 N CA 0.508 53.553 53.050 -0.009 0.000 0.726 326 N CB -0.221 38.260 38.487 -0.009 0.000 0.890 326 N HN 0.195 nan 8.380 nan 0.000 0.548 327 P HA 0.053 nan 4.420 nan 0.000 0.231 327 P C 1.234 178.514 177.300 -0.033 0.000 1.811 327 P CA -0.584 62.496 63.100 -0.032 0.000 1.051 327 P CB 0.266 31.946 31.700 -0.034 0.000 1.951 328 L N 1.569 122.774 121.223 -0.029 0.000 2.077 328 L HA -0.206 4.134 4.340 0.000 0.000 0.247 328 L C 2.298 179.151 176.870 -0.028 0.000 1.084 328 L CA 2.610 57.434 54.840 -0.025 0.000 0.864 328 L CB -2.657 39.387 42.059 -0.024 0.000 0.925 328 L HN 0.472 nan 8.230 nan 0.000 0.427 329 G N -0.278 108.504 108.800 -0.030 0.000 2.684 329 G HA2 -0.373 3.587 3.960 0.000 0.000 0.342 329 G HA3 -0.373 3.587 3.960 0.000 0.000 0.342 329 G C 0.222 175.108 174.900 -0.023 0.000 1.316 329 G CA 1.119 46.201 45.100 -0.030 0.000 0.994 329 G HN 0.580 nan 8.290 nan 0.000 0.541 330 D N 0.888 121.274 120.400 -0.024 0.000 2.672 330 D HA 0.299 4.940 4.640 0.000 0.000 0.287 330 D C 0.498 176.786 176.300 -0.019 0.000 1.559 330 D CA 0.472 54.461 54.000 -0.017 0.000 0.796 330 D CB 0.251 41.044 40.800 -0.013 0.000 1.181 330 D HN 0.520 nan 8.370 nan 0.000 0.458 331 D N 0.370 120.754 120.400 -0.027 0.000 3.565 331 D HA -0.230 4.410 4.640 0.000 0.000 0.257 331 D C 0.716 177.001 176.300 -0.024 0.000 1.938 331 D CA 0.745 54.728 54.000 -0.028 0.000 1.130 331 D CB 0.035 40.824 40.800 -0.018 0.000 0.859 331 D HN 0.120 nan 8.370 nan 0.000 1.039 332 E N 0.542 120.731 120.200 -0.018 0.000 2.498 332 E HA 0.320 4.670 4.350 0.000 0.000 0.203 332 E C 1.097 177.695 176.600 -0.003 0.000 1.013 332 E CA 0.941 57.335 56.400 -0.010 0.000 0.927 332 E CB 0.169 29.865 29.700 -0.006 0.000 1.012 332 E HN 0.536 nan 8.360 nan 0.000 0.482 333 A N -0.102 122.715 122.820 -0.004 0.000 3.420 333 A HA -0.249 4.071 4.320 0.000 0.000 0.269 333 A C 0.906 178.491 177.584 0.002 0.000 1.122 333 A CA 1.738 53.774 52.037 -0.001 0.000 1.023 333 A CB -1.506 17.494 19.000 0.000 0.000 1.099 333 A HN 0.334 nan 8.150 nan 0.000 0.860 334 S N -2.082 113.620 115.700 0.003 0.000 3.081 334 S HA 0.699 5.169 4.470 0.000 0.000 0.316 334 S C 0.513 175.117 174.600 0.007 0.000 1.089 334 S CA 0.002 58.206 58.200 0.007 0.000 0.897 334 S CB 0.615 63.822 63.200 0.011 0.000 1.358 334 S HN 1.441 nan 8.310 nan 0.000 0.678 335 T N 1.449 116.011 114.554 0.012 0.000 2.701 335 T HA 0.311 4.661 4.350 0.000 0.000 0.354 335 T C 0.343 175.050 174.700 0.012 0.000 1.085 335 T CA 0.259 62.367 62.100 0.015 0.000 1.094 335 T CB -0.466 68.415 68.868 0.022 0.000 1.010 335 T HN 0.805 nan 8.240 nan 0.000 0.548 336 T N -2.365 112.199 114.554 0.016 0.000 2.591 336 T HA 0.778 5.129 4.350 0.000 0.000 0.274 336 T C -0.263 174.459 174.700 0.036 0.000 0.945 336 T CA -0.302 61.807 62.100 0.015 0.000 1.087 336 T CB 1.365 70.242 68.868 0.014 0.000 1.416 336 T HN 1.747 nan 8.240 nan 0.000 0.514 337 V N -0.815 119.139 119.914 0.067 0.000 2.946 337 V HA 0.617 4.737 4.120 0.000 0.000 0.258 337 V C -1.575 174.727 176.094 0.348 0.000 1.726 337 V CA 0.138 62.516 62.300 0.129 0.000 0.940 337 V CB 1.219 33.105 31.823 0.106 0.000 1.309 337 V HN 1.430 nan 8.190 nan 0.000 0.458 338 S N 4.407 120.225 115.700 0.198 0.000 3.483 338 S HA 0.435 4.905 4.470 0.000 0.000 0.296 338 S C 0.072 174.527 174.600 -0.242 0.000 1.197 338 S CA -0.018 58.102 58.200 -0.135 0.000 1.357 338 S CB 1.162 64.290 63.200 -0.121 0.000 1.590 338 S HN 1.046 nan 8.310 nan 0.000 0.444 339 K N 0.150 120.379 120.400 -0.284 0.000 2.401 339 K HA 0.254 4.574 4.320 0.000 0.000 0.230 339 K C 1.674 178.213 176.600 -0.102 0.000 1.183 339 K CA 1.042 57.222 56.287 -0.178 0.000 0.798 339 K CB -0.275 32.105 32.500 -0.201 0.000 1.455 339 K HN 0.481 nan 8.250 nan 0.000 0.430 340 T N 0.850 115.350 114.554 -0.091 0.000 3.014 340 T HA 0.032 4.382 4.350 0.000 0.000 0.250 340 T C 1.024 175.700 174.700 -0.040 0.000 1.060 340 T CA 0.554 62.621 62.100 -0.054 0.000 1.040 340 T CB 0.072 68.913 68.868 -0.045 0.000 0.971 340 T HN 0.498 nan 8.240 nan 0.000 0.497 341 E N 0.431 120.604 120.200 -0.044 0.000 3.381 341 E HA 0.050 4.400 4.350 0.000 0.000 0.509 341 E C 1.026 177.618 176.600 -0.013 0.000 0.319 341 E CA 0.596 56.983 56.400 -0.023 0.000 3.013 341 E CB -0.761 28.930 29.700 -0.015 0.000 2.197 341 E HN 0.040 nan 8.360 nan 0.000 0.410 342 T N -0.390 114.164 114.554 -0.001 0.000 3.268 342 T HA 0.158 4.509 4.350 0.000 0.000 0.244 342 T C 0.403 175.110 174.700 0.012 0.000 0.915 342 T CA -0.079 62.025 62.100 0.006 0.000 0.935 342 T CB -0.662 68.212 68.868 0.010 0.000 1.110 342 T HN 0.268 nan 8.240 nan 0.000 0.573 343 S N 1.953 117.655 115.700 0.003 0.000 2.710 343 S HA 0.099 4.569 4.470 0.000 0.000 0.224 343 S C 0.944 175.547 174.600 0.005 0.000 0.948 343 S CA -0.543 57.662 58.200 0.009 0.000 0.949 343 S CB -0.126 63.068 63.200 -0.009 0.000 0.778 343 S HN 0.792 nan 8.310 nan 0.000 0.498 344 Q N 1.283 121.085 119.800 0.003 0.000 2.269 344 Q HA 0.072 4.412 4.340 0.000 0.000 0.300 344 Q C -0.255 175.748 176.000 0.005 0.000 1.070 344 Q CA 0.072 55.876 55.803 0.002 0.000 0.957 344 Q CB 0.158 28.897 28.738 0.001 0.000 1.131 344 Q HN 0.073 nan 8.270 nan 0.000 0.377 345 V N 2.477 122.393 119.914 0.004 0.000 2.540 345 V HA 0.183 4.303 4.120 0.000 0.000 0.297 345 V C 0.727 176.825 176.094 0.005 0.000 1.024 345 V CA 0.655 62.959 62.300 0.006 0.000 1.105 345 V CB 0.538 32.363 31.823 0.004 0.000 0.938 345 V HN 0.918 nan 8.190 nan 0.000 0.482 346 A N 5.340 128.164 122.820 0.007 0.000 2.985 346 A HA 0.614 4.934 4.320 0.000 0.000 0.303 346 A C -1.248 176.338 177.584 0.004 0.000 1.048 346 A CA -0.771 51.269 52.037 0.006 0.000 1.016 346 A CB -0.580 18.424 19.000 0.007 0.000 1.118 346 A HN 0.806 nan 8.150 nan 0.000 0.529 347 P HA 0.642 nan 4.420 nan 0.000 0.331 347 P C 0.527 177.826 177.300 -0.002 0.000 1.426 347 P CA 0.253 63.353 63.100 -0.000 0.000 0.880 347 P CB 0.383 32.082 31.700 -0.002 0.000 2.175 348 A N 0.000 122.818 122.820 -0.004 0.000 2.254 348 A HA 0.000 4.320 4.320 0.000 0.000 0.244 348 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 348 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486