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 2g87_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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 N N 0.329 119.017 118.700 -0.021 0.000 2.331 2 N HA 0.061 4.810 4.740 0.015 0.000 0.180 2 N C 0.824 176.265 175.510 -0.114 0.000 1.019 2 N CA 1.120 54.126 53.050 -0.073 0.000 0.881 2 N CB 0.731 39.174 38.487 -0.074 0.000 0.972 2 N HN 0.821 nan 8.380 nan 0.000 0.435 3 G N -1.170 107.577 108.800 -0.089 0.000 3.176 3 G HA2 0.473 4.443 3.960 0.015 0.000 0.272 3 G HA3 0.473 4.443 3.960 0.015 0.000 0.272 3 G C -1.220 173.537 174.900 -0.238 0.000 1.349 3 G CA -0.234 44.705 45.100 -0.267 0.000 0.953 3 G HN -0.057 nan 8.290 nan 0.000 0.559 4 T N 0.891 115.230 114.554 -0.358 0.000 3.064 4 T HA 0.340 4.699 4.350 0.015 0.000 0.367 4 T C -0.221 174.385 174.700 -0.158 0.000 1.202 4 T CA -0.340 61.687 62.100 -0.123 0.000 1.133 4 T CB 0.935 69.842 68.868 0.065 0.000 1.074 4 T HN 0.553 nan 8.240 nan 0.000 0.519 5 E N 2.300 122.458 120.200 -0.070 0.000 2.360 5 E HA 0.475 4.834 4.350 0.015 0.000 0.269 5 E C 0.305 176.705 176.600 -0.332 0.000 1.022 5 E CA -0.352 56.065 56.400 0.028 0.000 0.887 5 E CB 0.569 30.408 29.700 0.232 0.000 0.990 5 E HN 0.675 nan 8.360 nan 0.000 0.426 6 G N 3.023 111.270 108.800 -0.922 0.000 2.788 6 G HA2 0.349 4.318 3.960 0.015 0.000 0.293 6 G HA3 0.349 4.318 3.960 0.015 0.000 0.293 6 G C -2.026 172.437 174.900 -0.728 0.000 1.305 6 G CA -1.063 43.122 45.100 -1.526 0.000 1.005 6 G HN 0.525 nan 8.290 nan 0.000 0.496 7 P HA -0.014 nan 4.420 nan 0.000 0.236 7 P C 0.466 177.685 177.300 -0.136 0.000 1.177 7 P CA 0.915 63.916 63.100 -0.164 0.000 0.773 7 P CB 0.571 32.255 31.700 -0.027 0.000 0.878 8 N N -1.886 116.777 118.700 -0.062 0.000 2.129 8 N HA 0.114 4.864 4.740 0.015 0.000 0.222 8 N C -0.077 175.650 175.510 0.362 0.000 1.303 8 N CA -0.201 52.969 53.050 0.200 0.000 0.897 8 N CB 0.815 39.580 38.487 0.463 0.000 1.093 8 N HN -0.010 nan 8.380 nan 0.000 0.501 9 F N -1.613 118.425 119.950 0.147 0.000 2.980 9 F HA 0.571 5.107 4.527 0.015 0.000 0.335 9 F C -1.602 174.288 175.800 0.150 0.000 1.210 9 F CA -1.100 56.960 58.000 0.100 0.000 0.986 9 F CB 0.982 39.989 39.000 0.011 0.000 1.469 9 F HN -0.201 nan 8.300 nan 0.000 0.519 10 Y N 1.173 121.616 120.300 0.239 0.000 2.299 10 Y HA 0.520 5.079 4.550 0.016 0.000 0.327 10 Y C -1.973 174.040 175.900 0.189 0.000 1.187 10 Y CA -1.088 57.091 58.100 0.132 0.000 1.378 10 Y CB 0.685 39.174 38.460 0.048 0.000 1.205 10 Y HN 0.622 nan 8.280 nan 0.000 0.441 11 V N 7.503 127.403 119.914 -0.024 0.000 2.488 11 V HA 0.276 4.405 4.120 0.015 0.000 0.277 11 V C -1.757 174.235 176.094 -0.170 0.000 1.046 11 V CA -1.423 60.873 62.300 -0.007 0.000 0.986 11 V CB 1.144 33.036 31.823 0.116 0.000 0.989 11 V HN 0.604 nan 8.190 nan 0.000 0.475 12 P HA 0.156 nan 4.420 nan 0.000 0.238 12 P C -0.777 176.623 177.300 0.167 0.000 1.714 12 P CA 0.344 63.495 63.100 0.084 0.000 0.908 12 P CB -0.443 31.493 31.700 0.393 0.000 1.893 13 F N -0.226 119.677 119.950 -0.078 0.000 2.615 13 F HA 0.346 4.882 4.527 0.015 0.000 0.312 13 F C -0.197 175.581 175.800 -0.037 0.000 1.119 13 F CA -0.727 57.272 58.000 -0.002 0.000 0.979 13 F CB 1.984 41.061 39.000 0.129 0.000 1.266 13 F HN -0.270 nan 8.300 nan 0.000 0.444 14 S N 2.696 118.171 115.700 -0.376 0.000 2.576 14 S HA 0.139 4.618 4.470 0.015 0.000 0.276 14 S C 0.254 174.809 174.600 -0.074 0.000 1.339 14 S CA -0.094 57.969 58.200 -0.228 0.000 1.039 14 S CB 0.433 63.454 63.200 -0.298 0.000 0.902 14 S HN 0.703 nan 8.310 nan 0.000 0.516 15 N N 1.838 120.527 118.700 -0.018 0.000 2.389 15 N HA 0.177 4.927 4.740 0.015 0.000 0.260 15 N C 1.089 176.587 175.510 -0.019 0.000 1.191 15 N CA -0.158 52.902 53.050 0.016 0.000 0.885 15 N CB 0.063 38.562 38.487 0.020 0.000 1.162 15 N HN 0.669 nan 8.380 nan 0.000 0.512 16 K N -0.798 119.574 120.400 -0.047 0.000 2.147 16 K HA -0.078 4.251 4.320 0.015 0.000 0.205 16 K C 0.895 177.478 176.600 -0.030 0.000 1.049 16 K CA 1.662 57.923 56.287 -0.044 0.000 0.936 16 K CB 0.010 32.471 32.500 -0.064 0.000 0.722 16 K HN 0.307 nan 8.250 nan 0.000 0.446 17 T N -3.186 111.356 114.554 -0.020 0.000 3.122 17 T HA 0.202 4.561 4.350 0.015 0.000 0.250 17 T C 1.042 175.728 174.700 -0.024 0.000 1.067 17 T CA 0.256 62.349 62.100 -0.010 0.000 0.966 17 T CB 0.331 69.208 68.868 0.015 0.000 1.002 17 T HN 0.324 nan 8.240 nan 0.000 0.542 18 G N 0.868 109.649 108.800 -0.031 0.000 2.296 18 G HA2 -0.272 3.697 3.960 0.015 0.000 0.282 18 G HA3 -0.272 3.697 3.960 0.015 0.000 0.282 18 G C 0.745 175.579 174.900 -0.110 0.000 1.014 18 G CA 0.413 45.481 45.100 -0.053 0.000 0.812 18 G HN 0.700 nan 8.290 nan 0.000 0.508 19 V N -0.586 119.237 119.914 -0.152 0.000 3.506 19 V HA 0.232 4.361 4.120 0.015 0.000 0.263 19 V C 1.571 177.220 176.094 -0.743 0.000 1.203 19 V CA 0.905 63.006 62.300 -0.331 0.000 1.133 19 V CB 0.282 31.962 31.823 -0.239 0.000 0.802 19 V HN 0.288 nan 8.190 nan 0.000 0.459 20 V N 2.494 122.087 119.914 -0.535 0.000 2.715 20 V HA 0.375 4.504 4.120 0.015 0.000 0.299 20 V C 0.259 176.173 176.094 -0.300 0.000 1.054 20 V CA 0.025 61.996 62.300 -0.547 0.000 1.077 20 V CB 0.922 32.712 31.823 -0.056 0.000 0.972 20 V HN 0.432 nan 8.190 nan 0.000 0.484 21 R N 2.199 122.597 120.500 -0.170 0.000 2.584 21 R HA 0.329 4.678 4.340 0.015 0.000 0.276 21 R C -0.583 175.550 176.300 -0.278 0.000 1.046 21 R CA -0.638 55.367 56.100 -0.159 0.000 0.906 21 R CB 1.914 32.120 30.300 -0.156 0.000 1.215 21 R HN 0.705 nan 8.270 nan 0.000 0.449 22 S N 3.574 119.023 115.700 -0.419 0.000 2.784 22 S HA -0.010 4.470 4.470 0.015 0.000 0.322 22 S C -1.217 173.055 174.600 -0.547 0.000 1.234 22 S CA -0.665 57.057 58.200 -0.796 0.000 1.064 22 S CB 0.335 63.324 63.200 -0.351 0.000 0.787 22 S HN 0.408 nan 8.310 nan 0.000 0.506 23 P HA 0.086 nan 4.420 nan 0.000 0.263 23 P C -0.138 177.049 177.300 -0.190 0.000 1.386 23 P CA 0.372 63.252 63.100 -0.367 0.000 0.797 23 P CB -0.256 31.226 31.700 -0.364 0.000 1.381 24 F N -0.606 119.397 119.950 0.088 0.000 2.775 24 F HA 0.332 4.868 4.527 0.015 0.000 0.313 24 F C 1.442 177.347 175.800 0.175 0.000 1.121 24 F CA -0.142 58.007 58.000 0.249 0.000 1.206 24 F CB 0.506 39.601 39.000 0.158 0.000 1.052 24 F HN -0.097 nan 8.300 nan 0.000 0.524 25 E N -0.473 119.737 120.200 0.017 0.000 2.646 25 E HA 0.535 4.895 4.350 0.015 0.000 0.207 25 E C 0.036 176.185 176.600 -0.753 0.000 0.922 25 E CA 0.068 56.341 56.400 -0.212 0.000 1.482 25 E CB 1.208 30.854 29.700 -0.091 0.000 1.509 25 E HN 0.054 nan 8.360 nan 0.000 0.831 26 A N 1.351 123.517 122.820 -1.090 0.000 2.604 26 A HA 0.585 4.914 4.320 0.015 0.000 0.295 26 A C -2.967 174.100 177.584 -0.862 0.000 1.067 26 A CA -1.404 50.024 52.037 -1.015 0.000 0.683 26 A CB 0.969 19.690 19.000 -0.465 0.000 1.281 26 A HN -0.206 nan 8.150 nan 0.000 0.407 27 P HA 0.092 nan 4.420 nan 0.000 0.266 27 P C -0.368 176.510 177.300 -0.703 0.000 1.193 27 P CA 0.370 63.059 63.100 -0.684 0.000 0.770 27 P CB 0.418 31.615 31.700 -0.838 0.000 0.836 28 Q N 1.542 120.792 119.800 -0.916 0.000 2.225 28 Q HA 0.109 4.458 4.340 0.015 0.000 0.259 28 Q C 0.200 175.670 176.000 -0.883 0.000 0.872 28 Q CA -0.086 55.198 55.803 -0.865 0.000 1.042 28 Q CB -0.006 28.431 28.738 -0.501 0.000 1.142 28 Q HN 0.547 nan 8.270 nan 0.000 0.463 29 Y N -0.315 119.647 120.300 -0.563 0.000 2.680 29 Y HA -0.173 4.386 4.550 0.015 0.000 0.303 29 Y C 1.676 177.423 175.900 -0.255 0.000 1.166 29 Y CA 0.181 58.045 58.100 -0.394 0.000 1.344 29 Y CB -0.807 37.464 38.460 -0.315 0.000 1.002 29 Y HN 0.343 nan 8.280 nan 0.000 0.537 30 Y N -3.180 117.040 120.300 -0.132 0.000 2.490 30 Y HA 0.271 4.830 4.550 0.015 0.000 0.281 30 Y C 1.259 176.911 175.900 -0.412 0.000 1.174 30 Y CA -0.073 57.897 58.100 -0.218 0.000 1.295 30 Y CB -0.900 37.393 38.460 -0.278 0.000 1.062 30 Y HN 0.044 nan 8.280 nan 0.000 0.522 31 L N 0.260 121.052 121.223 -0.718 0.000 2.408 31 L HA 0.536 4.885 4.340 0.015 0.000 0.215 31 L C 0.866 177.643 176.870 -0.156 0.000 1.081 31 L CA 0.379 54.906 54.840 -0.521 0.000 0.840 31 L CB 0.120 41.895 42.059 -0.473 0.000 1.002 31 L HN 0.321 nan 8.230 nan 0.000 0.468 32 A N -0.926 121.863 122.820 -0.052 0.000 2.586 32 A HA 0.471 4.800 4.320 0.015 0.000 0.291 32 A C -1.166 176.447 177.584 0.048 0.000 1.062 32 A CA -0.783 51.240 52.037 -0.023 0.000 0.666 32 A CB 0.843 19.747 19.000 -0.159 0.000 1.281 32 A HN -0.078 nan 8.150 nan 0.000 0.421 33 E N 0.477 120.609 120.200 -0.113 0.000 2.437 33 E HA 0.140 4.499 4.350 0.015 0.000 0.263 33 E C -1.811 174.687 176.600 -0.170 0.000 1.030 33 E CA -1.418 54.892 56.400 -0.149 0.000 0.934 33 E CB 0.119 29.656 29.700 -0.273 0.000 0.943 33 E HN 0.263 nan 8.360 nan 0.000 0.444 34 P HA -0.127 nan 4.420 nan 0.000 0.220 34 P C 1.329 178.544 177.300 -0.142 0.000 1.148 34 P CA 1.118 63.965 63.100 -0.422 0.000 0.803 34 P CB -0.061 31.204 31.700 -0.725 0.000 0.782 35 W N 0.168 121.421 121.300 -0.077 0.000 2.402 35 W HA -0.096 4.574 4.660 0.015 0.000 0.286 35 W C 1.126 177.630 176.519 -0.025 0.000 1.221 35 W CA 0.698 58.009 57.345 -0.056 0.000 1.257 35 W CB -1.451 27.973 29.460 -0.060 0.000 1.120 35 W HN 0.078 nan 8.180 nan 0.000 0.551 36 Q N -0.007 119.264 119.800 -0.881 0.000 2.224 36 Q HA -0.121 4.228 4.340 0.015 0.000 0.203 36 Q C 2.034 177.752 176.000 -0.470 0.000 0.970 36 Q CA 1.557 56.788 55.803 -0.953 0.000 0.865 36 Q CB -0.532 27.476 28.738 -1.217 0.000 0.922 36 Q HN 0.248 nan 8.270 nan 0.000 0.445 37 F N 0.407 120.158 119.950 -0.331 0.000 2.206 37 F HA -0.102 4.435 4.527 0.016 0.000 0.298 37 F C 2.466 178.180 175.800 -0.144 0.000 1.090 37 F CA 0.927 58.809 58.000 -0.198 0.000 1.323 37 F CB -0.160 38.817 39.000 -0.038 0.000 1.028 37 F HN -0.084 nan 8.300 nan 0.000 0.492 38 S N -0.063 115.687 115.700 0.083 0.000 2.400 38 S HA -0.205 4.275 4.470 0.015 0.000 0.232 38 S C 2.140 176.771 174.600 0.052 0.000 1.025 38 S CA 1.050 59.283 58.200 0.056 0.000 0.993 38 S CB -0.271 62.975 63.200 0.076 0.000 0.808 38 S HN 0.234 nan 8.310 nan 0.000 0.478 39 M N 1.111 120.732 119.600 0.036 0.000 2.065 39 M HA -0.054 4.435 4.480 0.015 0.000 0.259 39 M C 2.172 178.473 176.300 0.002 0.000 1.071 39 M CA 1.456 56.775 55.300 0.031 0.000 1.109 39 M CB -1.415 31.167 32.600 -0.031 0.000 1.313 39 M HN 0.313 nan 8.290 nan 0.000 0.408 40 L N -0.199 120.940 121.223 -0.141 0.000 2.013 40 L HA -0.236 4.114 4.340 0.015 0.000 0.212 40 L C 2.797 179.739 176.870 0.121 0.000 1.073 40 L CA 1.514 56.265 54.840 -0.149 0.000 0.753 40 L CB -1.130 40.654 42.059 -0.459 0.000 0.890 40 L HN 0.308 nan 8.230 nan 0.000 0.432 41 A N 0.055 122.920 122.820 0.076 0.000 1.865 41 A HA -0.209 4.120 4.320 0.015 0.000 0.217 41 A C 2.570 180.244 177.584 0.149 0.000 1.191 41 A CA 2.005 54.103 52.037 0.101 0.000 0.623 41 A CB -0.917 18.102 19.000 0.032 0.000 0.826 41 A HN 0.416 nan 8.150 nan 0.000 0.444 42 A N -1.226 121.670 122.820 0.126 0.000 1.873 42 A HA -0.205 4.124 4.320 0.015 0.000 0.218 42 A C 2.176 179.921 177.584 0.270 0.000 1.193 42 A CA 2.025 54.154 52.037 0.154 0.000 0.629 42 A CB -1.112 17.958 19.000 0.117 0.000 0.826 42 A HN 0.858 nan 8.150 nan 0.000 0.447 43 Y N -0.048 120.317 120.300 0.108 0.000 2.081 43 Y HA -0.283 4.276 4.550 0.015 0.000 0.280 43 Y C 2.317 178.282 175.900 0.107 0.000 1.163 43 Y CA 2.442 60.604 58.100 0.104 0.000 1.135 43 Y CB -0.356 38.148 38.460 0.073 0.000 0.970 43 Y HN 0.247 nan 8.280 nan 0.000 0.498 44 M N -0.704 118.933 119.600 0.062 0.000 2.267 44 M HA -0.196 4.293 4.480 0.015 0.000 0.263 44 M C 2.158 178.426 176.300 -0.052 0.000 1.063 44 M CA 1.309 56.537 55.300 -0.120 0.000 1.090 44 M CB -1.774 30.854 32.600 0.048 0.000 1.392 44 M HN 0.505 nan 8.290 nan 0.000 0.422 45 F N 0.992 120.915 119.950 -0.044 0.000 2.084 45 F HA -0.142 4.394 4.527 0.016 0.000 0.296 45 F C 1.989 177.773 175.800 -0.028 0.000 1.111 45 F CA 1.461 59.454 58.000 -0.012 0.000 1.224 45 F CB -0.349 38.662 39.000 0.019 0.000 0.991 45 F HN 0.001 nan 8.300 nan 0.000 0.471 46 L N -0.018 121.209 121.223 0.007 0.000 2.131 46 L HA -0.236 4.113 4.340 0.015 0.000 0.210 46 L C 2.537 179.295 176.870 -0.186 0.000 1.092 46 L CA 0.986 55.773 54.840 -0.089 0.000 0.759 46 L CB -0.802 41.299 42.059 0.070 0.000 0.903 46 L HN 0.280 nan 8.230 nan 0.000 0.435 47 L N -0.358 120.720 121.223 -0.242 0.000 2.093 47 L HA -0.213 4.136 4.340 0.015 0.000 0.208 47 L C 2.444 179.248 176.870 -0.110 0.000 1.085 47 L CA 1.368 56.079 54.840 -0.215 0.000 0.755 47 L CB -0.200 41.632 42.059 -0.379 0.000 0.904 47 L HN 0.261 nan 8.230 nan 0.000 0.435 48 I N -0.872 119.608 120.570 -0.149 0.000 2.439 48 I HA -0.298 3.881 4.170 0.015 0.000 0.251 48 I C 2.466 178.475 176.117 -0.180 0.000 1.139 48 I CA 1.029 62.244 61.300 -0.141 0.000 1.438 48 I CB -0.034 37.870 38.000 -0.159 0.000 1.085 48 I HN 0.307 nan 8.210 nan 0.000 0.427 49 M N 0.044 119.467 119.600 -0.295 0.000 2.394 49 M HA -0.102 4.387 4.480 0.015 0.000 0.264 49 M C 1.862 178.100 176.300 -0.103 0.000 1.073 49 M CA 1.586 56.743 55.300 -0.239 0.000 1.111 49 M CB 0.306 32.661 32.600 -0.409 0.000 1.401 49 M HN 0.197 nan 8.290 nan 0.000 0.448 50 L N -1.441 119.726 121.223 -0.093 0.000 2.269 50 L HA 0.195 4.545 4.340 0.015 0.000 0.200 50 L C 2.420 179.266 176.870 -0.039 0.000 1.069 50 L CA 0.820 55.629 54.840 -0.052 0.000 0.804 50 L CB -0.686 41.350 42.059 -0.038 0.000 0.987 50 L HN 0.381 nan 8.230 nan 0.000 0.468 51 G N -0.315 108.462 108.800 -0.038 0.000 2.432 51 G HA2 -0.321 3.648 3.960 0.015 0.000 0.219 51 G HA3 -0.321 3.648 3.960 0.015 0.000 0.219 51 G C 1.392 176.284 174.900 -0.014 0.000 1.135 51 G CA 0.503 45.580 45.100 -0.039 0.000 0.767 51 G HN 0.263 nan 8.290 nan 0.000 0.550 52 F N 3.176 123.025 119.950 -0.168 0.000 2.053 52 F HA 0.061 4.597 4.527 0.015 0.000 0.292 52 F C 0.142 175.960 175.800 0.029 0.000 1.125 52 F CA 0.669 58.591 58.000 -0.130 0.000 1.193 52 F CB -1.195 37.710 39.000 -0.159 0.000 0.996 52 F HN 0.075 nan 8.300 nan 0.000 0.470 53 P HA -0.222 nan 4.420 nan 0.000 0.214 53 P C 2.292 179.488 177.300 -0.174 0.000 1.163 53 P CA 2.234 65.069 63.100 -0.442 0.000 0.889 53 P CB -0.231 31.317 31.700 -0.252 0.000 0.790 54 I N -0.191 120.328 120.570 -0.086 0.000 2.264 54 I HA -0.222 3.957 4.170 0.015 0.000 0.248 54 I C 2.356 178.480 176.117 0.011 0.000 1.111 54 I CA 1.386 62.674 61.300 -0.019 0.000 1.382 54 I CB -0.621 37.377 38.000 -0.003 0.000 1.060 54 I HN -0.025 nan 8.210 nan 0.000 0.418 55 N N 0.029 118.734 118.700 0.008 0.000 2.376 55 N HA -0.104 4.645 4.740 0.015 0.000 0.177 55 N C 1.750 177.303 175.510 0.071 0.000 1.024 55 N CA 0.967 54.038 53.050 0.034 0.000 0.893 55 N CB -0.041 38.461 38.487 0.024 0.000 0.980 55 N HN 0.265 nan 8.380 nan 0.000 0.439 56 F N 1.993 121.907 119.950 -0.060 0.000 2.234 56 F HA 0.075 4.611 4.527 0.016 0.000 0.296 56 F C 2.150 177.957 175.800 0.013 0.000 1.089 56 F CA 0.496 58.481 58.000 -0.025 0.000 1.343 56 F CB -0.225 38.667 39.000 -0.180 0.000 1.040 56 F HN -0.093 nan 8.300 nan 0.000 0.498 57 L N -0.285 120.925 121.223 -0.022 0.000 2.017 57 L HA -0.205 4.145 4.340 0.015 0.000 0.208 57 L C 2.121 179.002 176.870 0.019 0.000 1.073 57 L CA 2.189 57.005 54.840 -0.040 0.000 0.745 57 L CB -0.976 41.072 42.059 -0.019 0.000 0.894 57 L HN 0.181 nan 8.230 nan 0.000 0.432 58 T N 0.750 115.364 114.554 0.100 0.000 2.652 58 T HA -0.248 4.112 4.350 0.015 0.000 0.267 58 T C 1.784 176.597 174.700 0.189 0.000 1.039 58 T CA 1.874 64.144 62.100 0.283 0.000 1.153 58 T CB -0.389 68.589 68.868 0.185 0.000 0.863 58 T HN 0.302 nan 8.240 nan 0.000 0.428 59 L N 0.176 121.398 121.223 -0.001 0.000 2.012 59 L HA -0.085 4.264 4.340 0.015 0.000 0.210 59 L C 2.175 178.969 176.870 -0.126 0.000 1.073 59 L CA 1.820 56.608 54.840 -0.087 0.000 0.748 59 L CB -0.947 41.009 42.059 -0.171 0.000 0.891 59 L HN 0.287 nan 8.230 nan 0.000 0.431 60 Y N -0.740 119.322 120.300 -0.396 0.000 2.224 60 Y HA -0.193 4.366 4.550 0.015 0.000 0.289 60 Y C 2.288 178.119 175.900 -0.116 0.000 1.146 60 Y CA 1.961 59.861 58.100 -0.334 0.000 1.182 60 Y CB -0.348 37.833 38.460 -0.464 0.000 0.983 60 Y HN 0.068 nan 8.280 nan 0.000 0.524 61 V N -0.764 119.244 119.914 0.157 0.000 2.270 61 V HA -0.307 3.823 4.120 0.015 0.000 0.245 61 V C 2.256 178.405 176.094 0.092 0.000 1.043 61 V CA 2.391 64.735 62.300 0.072 0.000 1.014 61 V CB -1.124 30.568 31.823 -0.219 0.000 0.645 61 V HN 0.431 nan 8.190 nan 0.000 0.447 62 T N 0.206 114.876 114.554 0.194 0.000 2.653 62 T HA -0.225 4.134 4.350 0.015 0.000 0.268 62 T C 1.892 176.613 174.700 0.035 0.000 1.035 62 T CA 1.948 64.144 62.100 0.160 0.000 1.154 62 T CB -0.358 68.561 68.868 0.085 0.000 0.862 62 T HN 0.275 nan 8.240 nan 0.000 0.441 63 V N 1.493 121.379 119.914 -0.047 0.000 2.307 63 V HA -0.186 3.943 4.120 0.015 0.000 0.245 63 V C 2.658 178.696 176.094 -0.095 0.000 1.045 63 V CA 2.016 64.252 62.300 -0.106 0.000 1.024 63 V CB -0.749 30.963 31.823 -0.186 0.000 0.651 63 V HN 0.524 nan 8.190 nan 0.000 0.449 64 Q N -0.182 119.547 119.800 -0.119 0.000 2.234 64 Q HA -0.190 4.159 4.340 0.015 0.000 0.206 64 Q C 0.782 176.752 176.000 -0.049 0.000 0.980 64 Q CA 1.321 57.062 55.803 -0.102 0.000 0.869 64 Q CB -0.089 28.604 28.738 -0.074 0.000 0.912 64 Q HN 0.702 nan 8.270 nan 0.000 0.436 65 H N 0.821 119.854 119.070 -0.062 0.000 2.787 65 H HA 0.091 4.656 4.556 0.015 0.000 0.275 65 H C 0.187 175.500 175.328 -0.025 0.000 1.183 65 H CA -0.519 55.509 56.048 -0.033 0.000 1.290 65 H CB 1.225 30.974 29.762 -0.022 0.000 1.438 65 H HN 0.073 nan 8.280 nan 0.000 0.487 66 K N 1.423 121.832 120.400 0.015 0.000 2.520 66 K HA -0.119 4.211 4.320 0.015 0.000 0.197 66 K C 1.340 177.961 176.600 0.036 0.000 1.044 66 K CA 0.866 57.159 56.287 0.010 0.000 0.938 66 K CB 0.214 32.704 32.500 -0.016 0.000 0.767 66 K HN 0.355 nan 8.250 nan 0.000 0.481 67 K N -0.374 120.064 120.400 0.063 0.000 2.354 67 K HA 0.178 4.507 4.320 0.015 0.000 0.194 67 K C 0.279 176.930 176.600 0.084 0.000 1.038 67 K CA 0.083 56.410 56.287 0.066 0.000 1.052 67 K CB 0.473 33.010 32.500 0.061 0.000 0.861 67 K HN 0.118 nan 8.250 nan 0.000 0.535 68 L N 3.197 124.478 121.223 0.098 0.000 2.400 68 L HA 0.082 4.431 4.340 0.015 0.000 0.262 68 L C 0.567 177.462 176.870 0.041 0.000 1.309 68 L CA 0.124 55.025 54.840 0.100 0.000 1.186 68 L CB -0.156 41.988 42.059 0.142 0.000 1.375 68 L HN -0.142 nan 8.230 nan 0.000 0.433 69 R N 0.146 120.698 120.500 0.088 0.000 2.642 69 R HA 0.153 4.502 4.340 0.015 0.000 0.435 69 R C 0.551 177.039 176.300 0.313 0.000 1.046 69 R CA -0.097 56.101 56.100 0.163 0.000 1.103 69 R CB 0.310 30.721 30.300 0.186 0.000 1.425 69 R HN 0.440 nan 8.270 nan 0.000 0.586 70 T N -2.271 112.417 114.554 0.224 0.000 2.754 70 T HA 0.256 4.615 4.350 0.015 0.000 0.286 70 T C -1.686 173.188 174.700 0.289 0.000 0.997 70 T CA -1.286 60.940 62.100 0.210 0.000 0.982 70 T CB 1.503 70.458 68.868 0.144 0.000 1.027 70 T HN -0.210 nan 8.240 nan 0.000 0.529 71 P HA -0.036 nan 4.420 nan 0.000 0.216 71 P C 1.677 179.047 177.300 0.117 0.000 1.150 71 P CA 0.315 63.470 63.100 0.092 0.000 0.837 71 P CB -0.065 31.590 31.700 -0.075 0.000 0.786 72 L N -0.165 121.104 121.223 0.076 0.000 2.046 72 L HA -0.114 4.235 4.340 0.015 0.000 0.208 72 L C 1.718 178.573 176.870 -0.024 0.000 1.077 72 L CA 1.962 56.809 54.840 0.012 0.000 0.747 72 L CB -1.388 40.690 42.059 0.032 0.000 0.896 72 L HN -0.099 nan 8.230 nan 0.000 0.432 73 N N -1.344 117.389 118.700 0.054 0.000 2.289 73 N HA -0.219 4.530 4.740 0.015 0.000 0.184 73 N C 1.749 177.187 175.510 -0.121 0.000 1.016 73 N CA 1.511 54.554 53.050 -0.012 0.000 0.872 73 N CB -0.325 38.179 38.487 0.029 0.000 0.973 73 N HN 0.473 nan 8.380 nan 0.000 0.433 74 Y N 1.100 121.382 120.300 -0.030 0.000 2.130 74 Y HA -0.010 4.550 4.550 0.016 0.000 0.287 74 Y C 2.342 178.216 175.900 -0.043 0.000 1.124 74 Y CA 0.513 58.605 58.100 -0.014 0.000 1.118 74 Y CB -0.283 38.184 38.460 0.012 0.000 0.994 74 Y HN -0.085 nan 8.280 nan 0.000 0.497 75 I N -0.158 120.473 120.570 0.103 0.000 2.236 75 I HA -0.304 3.876 4.170 0.015 0.000 0.249 75 I C 2.034 178.085 176.117 -0.110 0.000 1.102 75 I CA 1.721 63.023 61.300 0.003 0.000 1.365 75 I CB -1.267 36.711 38.000 -0.037 0.000 1.051 75 I HN 0.268 nan 8.210 nan 0.000 0.420 76 L N -0.778 120.293 121.223 -0.253 0.000 2.418 76 L HA -0.088 4.261 4.340 0.015 0.000 0.218 76 L C 2.163 178.873 176.870 -0.267 0.000 1.125 76 L CA 0.400 54.992 54.840 -0.414 0.000 0.835 76 L CB -0.386 41.080 42.059 -0.987 0.000 0.953 76 L HN 0.164 nan 8.230 nan 0.000 0.454 77 L N -0.308 120.815 121.223 -0.166 0.000 2.109 77 L HA -0.111 4.239 4.340 0.015 0.000 0.207 77 L C 2.149 179.016 176.870 -0.005 0.000 1.086 77 L CA 1.530 56.317 54.840 -0.088 0.000 0.760 77 L CB -0.766 41.231 42.059 -0.104 0.000 0.910 77 L HN 0.293 nan 8.230 nan 0.000 0.437 78 N N -0.443 118.282 118.700 0.041 0.000 2.043 78 N HA -0.212 4.538 4.740 0.015 0.000 0.193 78 N C 1.717 177.273 175.510 0.077 0.000 1.037 78 N CA 1.835 54.971 53.050 0.143 0.000 0.851 78 N CB -0.361 38.222 38.487 0.162 0.000 1.027 78 N HN 0.246 nan 8.380 nan 0.000 0.422 79 L N 0.692 121.897 121.223 -0.031 0.000 2.079 79 L HA -0.022 4.327 4.340 0.015 0.000 0.210 79 L C 2.325 179.161 176.870 -0.058 0.000 1.081 79 L CA 1.688 56.481 54.840 -0.078 0.000 0.752 79 L CB -1.597 40.374 42.059 -0.148 0.000 0.896 79 L HN 0.311 nan 8.230 nan 0.000 0.433 80 A N -1.300 121.491 122.820 -0.048 0.000 1.930 80 A HA -0.102 4.228 4.320 0.015 0.000 0.217 80 A C 2.390 179.986 177.584 0.019 0.000 1.175 80 A CA 1.594 53.616 52.037 -0.025 0.000 0.627 80 A CB -0.661 18.325 19.000 -0.024 0.000 0.815 80 A HN 0.212 nan 8.150 nan 0.000 0.443 81 V N -0.122 119.835 119.914 0.072 0.000 2.270 81 V HA -0.206 3.923 4.120 0.015 0.000 0.245 81 V C 3.057 179.268 176.094 0.196 0.000 1.043 81 V CA 1.862 64.231 62.300 0.115 0.000 1.014 81 V CB -1.295 30.673 31.823 0.242 0.000 0.645 81 V HN 0.580 nan 8.190 nan 0.000 0.447 82 A N -0.019 122.964 122.820 0.273 0.000 1.978 82 A HA -0.258 4.071 4.320 0.015 0.000 0.220 82 A C 1.917 179.561 177.584 0.099 0.000 1.170 82 A CA 2.092 54.277 52.037 0.247 0.000 0.636 82 A CB -0.600 18.371 19.000 -0.048 0.000 0.810 82 A HN 0.561 nan 8.150 nan 0.000 0.448 83 D N -0.254 120.141 120.400 -0.009 0.000 2.224 83 D HA -0.035 4.614 4.640 0.015 0.000 0.205 83 D C 1.798 178.006 176.300 -0.154 0.000 0.965 83 D CA 0.708 54.642 54.000 -0.110 0.000 0.852 83 D CB -0.219 40.512 40.800 -0.115 0.000 0.947 83 D HN 0.459 nan 8.370 nan 0.000 0.494 84 L N -0.553 120.622 121.223 -0.081 0.000 2.240 84 L HA -0.056 4.294 4.340 0.015 0.000 0.211 84 L C 1.966 178.749 176.870 -0.145 0.000 1.106 84 L CA 0.385 55.174 54.840 -0.085 0.000 0.793 84 L CB -0.129 41.950 42.059 0.032 0.000 0.927 84 L HN -0.070 nan 8.230 nan 0.000 0.446 85 F N -0.310 119.599 119.950 -0.068 0.000 2.206 85 F HA -0.145 4.391 4.527 0.015 0.000 0.298 85 F C 2.425 177.953 175.800 -0.453 0.000 1.090 85 F CA 1.158 59.023 58.000 -0.225 0.000 1.323 85 F CB -0.423 38.570 39.000 -0.012 0.000 1.028 85 F HN -0.015 nan 8.300 nan 0.000 0.492 86 M N -0.796 118.685 119.600 -0.198 0.000 2.059 86 M HA -0.214 4.275 4.480 0.015 0.000 0.259 86 M C 2.209 177.971 176.300 -0.896 0.000 1.072 86 M CA 1.555 56.551 55.300 -0.508 0.000 1.117 86 M CB -0.881 31.334 32.600 -0.642 0.000 1.320 86 M HN -0.060 nan 8.290 nan 0.000 0.408 87 V N 0.140 119.530 119.914 -0.874 0.000 2.233 87 V HA -0.276 3.853 4.120 0.015 0.000 0.247 87 V C 2.129 177.908 176.094 -0.525 0.000 1.050 87 V CA 2.135 63.971 62.300 -0.773 0.000 1.010 87 V CB -0.808 30.559 31.823 -0.760 0.000 0.637 87 V HN 0.270 nan 8.190 nan 0.000 0.444 88 F N 0.938 120.743 119.950 -0.241 0.000 2.270 88 F HA 0.193 4.730 4.527 0.015 0.000 0.295 88 F C 2.340 178.011 175.800 -0.214 0.000 1.087 88 F CA 0.894 58.775 58.000 -0.198 0.000 1.365 88 F CB -1.354 37.507 39.000 -0.231 0.000 1.056 88 F HN 0.155 nan 8.300 nan 0.000 0.506 89 G N -0.394 108.244 108.800 -0.270 0.000 2.434 89 G HA2 -0.047 3.923 3.960 0.015 0.000 0.214 89 G HA3 -0.047 3.923 3.960 0.015 0.000 0.214 89 G C 1.920 176.824 174.900 0.007 0.000 1.202 89 G CA 0.992 45.696 45.100 -0.660 0.000 0.788 89 G HN 0.493 nan 8.290 nan 0.000 0.539 90 G N -0.949 107.938 108.800 0.144 0.000 2.728 90 G HA2 0.201 4.170 3.960 0.015 0.000 0.203 90 G HA3 0.201 4.170 3.960 0.015 0.000 0.203 90 G C 1.362 176.521 174.900 0.431 0.000 1.073 90 G CA 0.030 45.358 45.100 0.381 0.000 0.778 90 G HN 0.187 nan 8.290 nan 0.000 0.553 91 F N 3.080 123.050 119.950 0.034 0.000 2.269 91 F HA -0.049 4.487 4.527 0.015 0.000 0.301 91 F C 3.023 178.853 175.800 0.049 0.000 1.082 91 F CA 1.254 59.252 58.000 -0.003 0.000 1.360 91 F CB -1.016 37.924 39.000 -0.099 0.000 1.041 91 F HN 0.210 nan 8.300 nan 0.000 0.512 92 T N -4.066 110.649 114.554 0.270 0.000 2.821 92 T HA -0.139 4.220 4.350 0.015 0.000 0.267 92 T C 1.970 176.848 174.700 0.297 0.000 1.046 92 T CA 1.805 64.044 62.100 0.232 0.000 1.139 92 T CB -0.907 68.074 68.868 0.188 0.000 0.871 92 T HN 0.142 nan 8.240 nan 0.000 0.454 93 T N 1.627 116.378 114.554 0.329 0.000 2.896 93 T HA -0.039 4.320 4.350 0.015 0.000 0.263 93 T C 2.264 177.168 174.700 0.339 0.000 1.050 93 T CA 1.654 64.008 62.100 0.424 0.000 1.140 93 T CB -0.719 68.436 68.868 0.478 0.000 0.877 93 T HN 0.637 nan 8.240 nan 0.000 0.457 94 T N 1.430 116.138 114.554 0.256 0.000 2.915 94 T HA -0.031 4.328 4.350 0.015 0.000 0.269 94 T C 1.901 176.681 174.700 0.132 0.000 1.071 94 T CA 0.816 62.998 62.100 0.137 0.000 1.132 94 T CB -0.310 68.564 68.868 0.010 0.000 0.878 94 T HN 0.195 nan 8.240 nan 0.000 0.479 95 L N -0.200 121.120 121.223 0.162 0.000 2.131 95 L HA 0.207 4.556 4.340 0.015 0.000 0.206 95 L C 2.077 179.023 176.870 0.127 0.000 1.087 95 L CA 1.597 56.528 54.840 0.151 0.000 0.767 95 L CB -1.120 41.044 42.059 0.175 0.000 0.917 95 L HN 0.366 nan 8.230 nan 0.000 0.441 96 Y N 0.229 120.573 120.300 0.073 0.000 2.181 96 Y HA -0.229 4.330 4.550 0.015 0.000 0.288 96 Y C 2.351 178.220 175.900 -0.051 0.000 1.146 96 Y CA 2.332 60.459 58.100 0.044 0.000 1.164 96 Y CB -0.536 38.026 38.460 0.170 0.000 0.982 96 Y HN 0.214 nan 8.280 nan 0.000 0.515 97 T N -0.938 113.598 114.554 -0.031 0.000 2.812 97 T HA -0.143 4.216 4.350 0.015 0.000 0.264 97 T C 2.085 176.652 174.700 -0.220 0.000 1.042 97 T CA 1.586 63.515 62.100 -0.285 0.000 1.140 97 T CB -0.348 68.165 68.868 -0.593 0.000 0.870 97 T HN 0.296 nan 8.240 nan 0.000 0.445 98 S N 1.342 116.997 115.700 -0.075 0.000 2.399 98 S HA 0.077 4.556 4.470 0.015 0.000 0.231 98 S C 1.947 176.537 174.600 -0.017 0.000 1.022 98 S CA 0.695 58.921 58.200 0.044 0.000 0.983 98 S CB -0.394 62.855 63.200 0.082 0.000 0.803 98 S HN 0.358 nan 8.310 nan 0.000 0.480 99 L N 0.406 121.502 121.223 -0.211 0.000 2.275 99 L HA -0.084 4.266 4.340 0.015 0.000 0.215 99 L C 1.792 178.315 176.870 -0.578 0.000 1.119 99 L CA 0.990 55.586 54.840 -0.407 0.000 0.790 99 L CB -0.291 41.405 42.059 -0.605 0.000 0.919 99 L HN 0.413 nan 8.230 nan 0.000 0.443 100 H N -1.444 117.450 119.070 -0.293 0.000 2.827 100 H HA 0.228 4.793 4.556 0.015 0.000 0.269 100 H C 1.638 176.837 175.328 -0.216 0.000 1.031 100 H CA 0.777 56.651 56.048 -0.290 0.000 1.202 100 H CB 1.029 30.457 29.762 -0.558 0.000 1.511 100 H HN 0.296 nan 8.280 nan 0.000 0.517 101 G N 1.124 109.829 108.800 -0.159 0.000 2.162 101 G HA2 -0.294 3.675 3.960 0.015 0.000 0.260 101 G HA3 -0.294 3.675 3.960 0.015 0.000 0.260 101 G C -0.080 174.698 174.900 -0.204 0.000 0.976 101 G CA 0.899 45.713 45.100 -0.477 0.000 0.655 101 G HN 0.597 nan 8.290 nan 0.000 0.533 102 Y N -3.736 116.409 120.300 -0.258 0.000 2.774 102 Y HA 0.635 5.194 4.550 0.015 0.000 0.346 102 Y C -0.975 174.814 175.900 -0.185 0.000 1.222 102 Y CA -3.061 54.911 58.100 -0.212 0.000 1.088 102 Y CB 0.159 38.495 38.460 -0.207 0.000 1.354 102 Y HN 0.069 nan 8.280 nan 0.000 0.455 103 F N 3.310 123.238 119.950 -0.037 0.000 2.651 103 F HA 0.257 4.793 4.527 0.015 0.000 0.347 103 F C 1.677 177.443 175.800 -0.057 0.000 1.284 103 F CA 0.249 58.273 58.000 0.040 0.000 1.175 103 F CB 0.482 39.691 39.000 0.348 0.000 1.542 103 F HN 0.648 nan 8.300 nan 0.000 0.661 104 V N 0.629 120.225 119.914 -0.530 0.000 2.324 104 V HA -0.291 3.838 4.120 0.015 0.000 0.250 104 V C 1.763 177.850 176.094 -0.012 0.000 1.060 104 V CA 1.783 63.801 62.300 -0.470 0.000 1.042 104 V CB -0.950 30.453 31.823 -0.701 0.000 0.650 104 V HN 0.405 nan 8.190 nan 0.000 0.450 105 F N 2.773 122.868 119.950 0.242 0.000 2.772 105 F HA 0.546 5.082 4.527 0.015 0.000 0.302 105 F C 1.860 177.778 175.800 0.197 0.000 1.225 105 F CA -0.001 58.117 58.000 0.197 0.000 1.429 105 F CB -1.496 37.609 39.000 0.176 0.000 1.104 105 F HN 0.563 nan 8.300 nan 0.000 0.550 106 G N 1.761 110.819 108.800 0.430 0.000 2.591 106 G HA2 -0.305 3.664 3.960 0.015 0.000 0.278 106 G HA3 -0.305 3.664 3.960 0.015 0.000 0.278 106 G C -1.141 173.671 174.900 -0.147 0.000 1.293 106 G CA -0.088 45.122 45.100 0.183 0.000 0.930 106 G HN 0.206 nan 8.290 nan 0.000 0.562 107 P HA -0.138 nan 4.420 nan 0.000 0.217 107 P C 1.780 179.000 177.300 -0.134 0.000 1.148 107 P CA 2.596 65.378 63.100 -0.530 0.000 0.828 107 P CB -0.371 31.017 31.700 -0.519 0.000 0.783 108 T N -0.145 114.380 114.554 -0.050 0.000 2.674 108 T HA -0.084 4.276 4.350 0.015 0.000 0.265 108 T C 2.172 176.929 174.700 0.094 0.000 1.039 108 T CA 1.915 64.023 62.100 0.014 0.000 1.150 108 T CB -1.232 67.644 68.868 0.014 0.000 0.864 108 T HN 0.208 nan 8.240 nan 0.000 0.427 109 G N -0.065 108.889 108.800 0.255 0.000 2.432 109 G HA2 -0.245 3.724 3.960 0.015 0.000 0.219 109 G HA3 -0.245 3.724 3.960 0.015 0.000 0.219 109 G C 1.952 177.046 174.900 0.323 0.000 1.135 109 G CA 1.019 46.390 45.100 0.451 0.000 0.767 109 G HN 0.604 nan 8.290 nan 0.000 0.550 110 c N 0.431 119.005 118.600 -0.042 0.000 2.446 110 c HA 0.091 4.671 4.570 0.015 0.000 0.279 110 c C 2.594 176.613 174.090 -0.118 0.000 1.366 110 c CA 0.902 56.969 56.329 -0.436 0.000 1.763 110 c CB -1.030 41.219 42.510 -0.436 0.000 1.929 110 c HN 0.394 nan 8.230 nan 0.000 0.509 111 N N 0.871 119.549 118.700 -0.035 0.000 2.207 111 N HA 0.006 4.755 4.740 0.015 0.000 0.182 111 N C 1.760 177.191 175.510 -0.130 0.000 1.020 111 N CA 1.221 54.228 53.050 -0.071 0.000 0.858 111 N CB -0.405 38.083 38.487 0.001 0.000 0.991 111 N HN 0.523 nan 8.380 nan 0.000 0.427 112 L N 1.323 122.568 121.223 0.037 0.000 1.994 112 L HA -0.135 4.214 4.340 0.015 0.000 0.208 112 L C 2.521 179.536 176.870 0.241 0.000 1.071 112 L CA 1.156 56.109 54.840 0.189 0.000 0.745 112 L CB -0.463 41.771 42.059 0.293 0.000 0.892 112 L HN 0.094 nan 8.230 nan 0.000 0.431 113 E N 0.527 120.871 120.200 0.240 0.000 2.035 113 E HA -0.234 4.125 4.350 0.015 0.000 0.204 113 E C 2.051 178.689 176.600 0.063 0.000 1.025 113 E CA 1.873 58.430 56.400 0.262 0.000 0.835 113 E CB -0.513 29.441 29.700 0.422 0.000 0.764 113 E HN 0.480 nan 8.360 nan 0.000 0.457 114 G N 0.276 108.961 108.800 -0.192 0.000 2.433 114 G HA2 -0.285 3.685 3.960 0.015 0.000 0.216 114 G HA3 -0.285 3.685 3.960 0.015 0.000 0.216 114 G C 1.596 176.075 174.900 -0.701 0.000 1.186 114 G CA 0.805 45.595 45.100 -0.518 0.000 0.779 114 G HN 0.324 nan 8.290 nan 0.000 0.543 115 F N 0.974 120.294 119.950 -1.051 0.000 2.065 115 F HA -0.048 4.489 4.527 0.016 0.000 0.298 115 F C 2.289 177.852 175.800 -0.396 0.000 1.112 115 F CA 1.443 59.049 58.000 -0.656 0.000 1.212 115 F CB -0.398 38.209 39.000 -0.654 0.000 0.975 115 F HN 0.106 nan 8.300 nan 0.000 0.476 116 F N 0.382 120.224 119.950 -0.181 0.000 2.234 116 F HA -0.013 4.523 4.527 0.015 0.000 0.299 116 F C 2.516 178.198 175.800 -0.196 0.000 1.087 116 F CA 1.009 58.875 58.000 -0.223 0.000 1.340 116 F CB -1.423 37.584 39.000 0.011 0.000 1.031 116 F HN 0.088 nan 8.300 nan 0.000 0.500 117 A N -0.817 122.040 122.820 0.061 0.000 1.968 117 A HA -0.098 4.231 4.320 0.015 0.000 0.217 117 A C 2.245 179.834 177.584 0.009 0.000 1.169 117 A CA 1.950 54.046 52.037 0.098 0.000 0.638 117 A CB -1.107 17.977 19.000 0.140 0.000 0.812 117 A HN 0.311 nan 8.150 nan 0.000 0.446 118 T N 0.242 114.736 114.554 -0.099 0.000 2.701 118 T HA -0.066 4.293 4.350 0.015 0.000 0.263 118 T C 1.865 176.401 174.700 -0.273 0.000 1.040 118 T CA 1.177 63.193 62.100 -0.141 0.000 1.147 118 T CB -0.398 68.448 68.868 -0.037 0.000 0.865 118 T HN 0.322 nan 8.240 nan 0.000 0.426 119 L N 0.609 121.557 121.223 -0.458 0.000 2.013 119 L HA -0.158 4.191 4.340 0.015 0.000 0.212 119 L C 2.746 179.399 176.870 -0.362 0.000 1.073 119 L CA 1.916 56.435 54.840 -0.535 0.000 0.753 119 L CB -0.968 40.591 42.059 -0.834 0.000 0.890 119 L HN 0.429 nan 8.230 nan 0.000 0.432 120 G N -1.287 107.377 108.800 -0.227 0.000 2.421 120 G HA2 -0.211 3.758 3.960 0.015 0.000 0.216 120 G HA3 -0.211 3.758 3.960 0.015 0.000 0.216 120 G C 1.457 176.289 174.900 -0.113 0.000 1.171 120 G CA 0.652 45.667 45.100 -0.141 0.000 0.775 120 G HN 0.537 nan 8.290 nan 0.000 0.543 121 G N 0.301 109.029 108.800 -0.120 0.000 2.418 121 G HA2 -0.102 3.867 3.960 0.015 0.000 0.217 121 G HA3 -0.102 3.867 3.960 0.015 0.000 0.217 121 G C 1.667 176.391 174.900 -0.293 0.000 1.158 121 G CA 0.989 45.921 45.100 -0.281 0.000 0.771 121 G HN 0.336 nan 8.290 nan 0.000 0.545 122 E N 0.289 120.309 120.200 -0.300 0.000 2.150 122 E HA 0.026 4.386 4.350 0.015 0.000 0.193 122 E C 2.521 179.052 176.600 -0.115 0.000 0.985 122 E CA 0.270 56.541 56.400 -0.214 0.000 0.814 122 E CB -0.084 29.512 29.700 -0.174 0.000 0.752 122 E HN 0.511 nan 8.360 nan 0.000 0.466 123 I N 0.525 120.968 120.570 -0.212 0.000 2.546 123 I HA -0.176 4.003 4.170 0.015 0.000 0.255 123 I C 2.268 178.286 176.117 -0.166 0.000 1.163 123 I CA 0.675 61.819 61.300 -0.260 0.000 1.457 123 I CB -0.127 37.567 38.000 -0.511 0.000 1.092 123 I HN -0.019 nan 8.210 nan 0.000 0.434 124 A N 0.793 123.538 122.820 -0.125 0.000 1.872 124 A HA -0.188 4.141 4.320 0.015 0.000 0.214 124 A C 2.207 179.647 177.584 -0.239 0.000 1.187 124 A CA 1.229 53.227 52.037 -0.066 0.000 0.614 124 A CB -0.715 18.377 19.000 0.153 0.000 0.826 124 A HN 0.355 nan 8.150 nan 0.000 0.442 125 L N -1.292 119.693 121.223 -0.396 0.000 2.017 125 L HA -0.109 4.240 4.340 0.015 0.000 0.208 125 L C 2.137 178.640 176.870 -0.611 0.000 1.073 125 L CA 1.941 56.275 54.840 -0.844 0.000 0.745 125 L CB -0.870 40.719 42.059 -0.785 0.000 0.894 125 L HN 0.578 nan 8.230 nan 0.000 0.432 126 W N -0.806 120.330 121.300 -0.274 0.000 2.467 126 W HA -0.035 4.633 4.660 0.014 0.000 0.275 126 W C 2.647 179.094 176.519 -0.119 0.000 1.239 126 W CA 0.866 58.092 57.345 -0.198 0.000 1.266 126 W CB -0.354 28.910 29.460 -0.327 0.000 1.112 126 W HN 0.053 nan 8.180 nan 0.000 0.576 127 S N 0.574 116.290 115.700 0.028 0.000 2.447 127 S HA -0.080 4.399 4.470 0.015 0.000 0.233 127 S C 1.748 176.329 174.600 -0.032 0.000 1.006 127 S CA 0.741 58.950 58.200 0.015 0.000 0.957 127 S CB -0.285 62.888 63.200 -0.045 0.000 0.773 127 S HN 0.211 nan 8.310 nan 0.000 0.507 128 L N 0.656 121.799 121.223 -0.133 0.000 2.156 128 L HA -0.026 4.323 4.340 0.015 0.000 0.208 128 L C 2.137 178.940 176.870 -0.112 0.000 1.095 128 L CA 0.716 55.451 54.840 -0.175 0.000 0.770 128 L CB -0.426 41.422 42.059 -0.351 0.000 0.914 128 L HN 0.215 nan 8.230 nan 0.000 0.439 129 V N -0.930 118.954 119.914 -0.051 0.000 2.358 129 V HA -0.206 3.923 4.120 0.015 0.000 0.246 129 V C 2.401 178.547 176.094 0.086 0.000 1.047 129 V CA 1.221 63.547 62.300 0.042 0.000 1.035 129 V CB -0.158 31.787 31.823 0.202 0.000 0.658 129 V HN 0.184 nan 8.190 nan 0.000 0.452 130 V N -0.335 119.660 119.914 0.135 0.000 2.343 130 V HA -0.222 3.907 4.120 0.015 0.000 0.247 130 V C 2.371 178.453 176.094 -0.020 0.000 1.051 130 V CA 1.589 63.929 62.300 0.067 0.000 1.036 130 V CB -0.562 31.328 31.823 0.111 0.000 0.654 130 V HN 0.373 nan 8.190 nan 0.000 0.451 131 L N 0.404 121.616 121.223 -0.019 0.000 2.056 131 L HA -0.031 4.319 4.340 0.015 0.000 0.207 131 L C 2.645 179.514 176.870 -0.001 0.000 1.078 131 L CA 2.123 56.943 54.840 -0.034 0.000 0.749 131 L CB -1.507 40.529 42.059 -0.039 0.000 0.901 131 L HN 0.282 nan 8.230 nan 0.000 0.433 132 A N -0.290 122.532 122.820 0.003 0.000 1.917 132 A HA -0.204 4.125 4.320 0.015 0.000 0.219 132 A C 2.167 179.809 177.584 0.097 0.000 1.182 132 A CA 1.754 53.812 52.037 0.036 0.000 0.633 132 A CB -0.580 18.419 19.000 -0.002 0.000 0.819 132 A HN 0.278 nan 8.150 nan 0.000 0.448 133 I N -0.215 120.402 120.570 0.078 0.000 2.094 133 I HA -0.173 4.006 4.170 0.015 0.000 0.234 133 I C 2.485 178.722 176.117 0.200 0.000 1.063 133 I CA 1.524 62.908 61.300 0.139 0.000 1.328 133 I CB -1.674 36.371 38.000 0.074 0.000 1.058 133 I HN 0.470 nan 8.210 nan 0.000 0.400 134 E N 1.133 121.344 120.200 0.018 0.000 2.136 134 E HA -0.311 4.048 4.350 0.015 0.000 0.202 134 E C 2.338 179.042 176.600 0.174 0.000 1.019 134 E CA 1.813 58.180 56.400 -0.056 0.000 0.819 134 E CB -0.067 29.381 29.700 -0.422 0.000 0.739 134 E HN 0.204 nan 8.360 nan 0.000 0.458 135 R N -0.535 120.037 120.500 0.121 0.000 2.081 135 R HA -0.176 4.173 4.340 0.015 0.000 0.235 135 R C 2.359 178.757 176.300 0.164 0.000 1.131 135 R CA 1.782 57.959 56.100 0.129 0.000 0.960 135 R CB -0.933 29.431 30.300 0.106 0.000 0.856 135 R HN 0.313 nan 8.270 nan 0.000 0.436 136 Y N -0.263 120.094 120.300 0.095 0.000 2.163 136 Y HA -0.134 4.421 4.550 0.009 0.000 0.288 136 Y C 1.907 177.881 175.900 0.123 0.000 1.136 136 Y CA 1.703 59.854 58.100 0.084 0.000 1.147 136 Y CB -0.365 38.136 38.460 0.068 0.000 0.987 136 Y HN -0.126 nan 8.280 nan 0.000 0.509 137 V N 0.318 120.373 119.914 0.235 0.000 2.568 137 V HA -0.305 3.824 4.120 0.015 0.000 0.253 137 V C 2.375 178.529 176.094 0.099 0.000 1.072 137 V CA 1.806 64.219 62.300 0.189 0.000 1.084 137 V CB -0.955 31.148 31.823 0.466 0.000 0.676 137 V HN 0.575 nan 8.190 nan 0.000 0.469 138 V N -3.390 116.607 119.914 0.139 0.000 2.500 138 V HA 0.000 4.130 4.120 0.015 0.000 0.243 138 V C 2.078 178.164 176.094 -0.014 0.000 1.039 138 V CA 1.344 63.696 62.300 0.087 0.000 1.053 138 V CB -0.227 31.679 31.823 0.138 0.000 0.695 138 V HN 0.217 nan 8.190 nan 0.000 0.463 139 V N 0.472 120.353 119.914 -0.055 0.000 2.231 139 V HA -0.196 3.933 4.120 0.015 0.000 0.240 139 V C 2.650 178.636 176.094 -0.181 0.000 1.039 139 V CA 2.493 64.736 62.300 -0.096 0.000 0.998 139 V CB -0.754 31.027 31.823 -0.070 0.000 0.639 139 V HN 0.679 nan 8.190 nan 0.000 0.451 140 C N -0.402 118.676 119.300 -0.370 0.000 2.511 140 C HA 0.130 4.599 4.460 0.015 0.000 0.277 140 C C 1.319 176.108 174.990 -0.334 0.000 1.451 140 C CA -0.808 57.958 59.018 -0.421 0.000 1.735 140 C CB -1.915 25.352 27.740 -0.790 0.000 1.704 140 C HN 0.603 nan 8.230 nan 0.000 0.571 141 K N 1.008 121.255 120.400 -0.256 0.000 4.989 141 K HA -0.240 4.090 4.320 0.015 0.000 0.313 141 K C -1.825 174.718 176.600 -0.094 0.000 0.687 141 K CA -0.044 56.170 56.287 -0.121 0.000 0.840 141 K CB 0.165 32.630 32.500 -0.058 0.000 2.050 141 K HN 0.297 nan 8.250 nan 0.000 0.358 142 P HA -0.126 nan 4.420 nan 0.000 0.217 142 P C 0.098 177.388 177.300 -0.017 0.000 1.151 142 P CA 1.088 64.181 63.100 -0.013 0.000 0.828 142 P CB 0.239 31.966 31.700 0.044 0.000 0.788 143 M N -1.747 117.842 119.600 -0.018 0.000 2.369 143 M HA 0.190 4.679 4.480 0.015 0.000 0.291 143 M C 1.113 177.426 176.300 0.021 0.000 1.178 143 M CA 0.485 55.785 55.300 0.001 0.000 0.996 143 M CB 0.386 33.009 32.600 0.039 0.000 1.472 143 M HN -0.401 nan 8.290 nan 0.000 0.496 144 S N 0.643 116.358 115.700 0.026 0.000 2.578 144 S HA 0.232 4.711 4.470 0.015 0.000 0.231 144 S C 0.116 174.731 174.600 0.026 0.000 0.994 144 S CA -0.271 57.940 58.200 0.019 0.000 0.956 144 S CB -0.378 62.829 63.200 0.011 0.000 0.870 144 S HN 0.766 nan 8.310 nan 0.000 0.494 145 N N 0.006 118.736 118.700 0.051 0.000 2.278 145 N HA 0.048 4.798 4.740 0.015 0.000 0.239 145 N C -0.810 174.743 175.510 0.071 0.000 1.411 145 N CA -0.330 52.744 53.050 0.040 0.000 0.908 145 N CB -0.699 37.806 38.487 0.030 0.000 1.307 145 N HN 0.235 nan 8.380 nan 0.000 0.522 146 F N 2.119 122.021 119.950 -0.081 0.000 2.425 146 F HA 0.681 5.217 4.527 0.015 0.000 0.331 146 F C -0.003 175.707 175.800 -0.151 0.000 1.085 146 F CA -0.556 57.372 58.000 -0.121 0.000 1.028 146 F CB 1.457 40.352 39.000 -0.174 0.000 1.177 146 F HN 0.060 nan 8.300 nan 0.000 0.487 147 R N 4.710 124.402 120.500 -1.347 0.000 2.566 147 R HA 0.322 4.671 4.340 0.015 0.000 0.271 147 R C -1.976 173.656 176.300 -1.113 0.000 1.071 147 R CA -0.714 54.822 56.100 -0.940 0.000 0.915 147 R CB 1.002 31.056 30.300 -0.410 0.000 1.228 147 R HN 0.581 nan 8.270 nan 0.000 0.449 148 F N 2.416 122.130 119.950 -0.392 0.000 2.494 148 F HA 0.262 4.798 4.527 0.015 0.000 0.369 148 F C 1.359 177.004 175.800 -0.258 0.000 1.098 148 F CA 0.689 58.681 58.000 -0.014 0.000 1.154 148 F CB 0.898 39.977 39.000 0.131 0.000 1.103 148 F HN 0.585 nan 8.300 nan 0.000 0.549 149 G N 2.861 111.344 108.800 -0.528 0.000 2.588 149 G HA2 0.126 4.095 3.960 0.015 0.000 0.281 149 G HA3 0.126 4.095 3.960 0.015 0.000 0.281 149 G C 0.695 175.414 174.900 -0.302 0.000 1.236 149 G CA -0.435 44.409 45.100 -0.426 0.000 0.969 149 G HN 0.684 nan 8.290 nan 0.000 0.504 150 E N 0.036 120.101 120.200 -0.224 0.000 2.204 150 E HA -0.165 4.194 4.350 0.015 0.000 0.194 150 E C 2.414 178.806 176.600 -0.346 0.000 0.989 150 E CA 1.170 57.387 56.400 -0.305 0.000 0.824 150 E CB 0.073 29.726 29.700 -0.079 0.000 0.756 150 E HN 0.591 nan 8.360 nan 0.000 0.477 151 N N 0.799 119.365 118.700 -0.222 0.000 2.043 151 N HA -0.257 4.492 4.740 0.015 0.000 0.193 151 N C 1.480 176.992 175.510 0.003 0.000 1.037 151 N CA 1.841 54.830 53.050 -0.102 0.000 0.851 151 N CB -1.028 37.421 38.487 -0.062 0.000 1.027 151 N HN 0.462 nan 8.380 nan 0.000 0.422 152 H N 0.975 120.053 119.070 0.013 0.000 2.319 152 H HA 0.014 4.579 4.556 0.016 0.000 0.299 152 H C 2.292 177.599 175.328 -0.035 0.000 1.092 152 H CA 1.342 57.447 56.048 0.095 0.000 1.302 152 H CB -0.121 29.857 29.762 0.361 0.000 1.373 152 H HN 0.457 nan 8.280 nan 0.000 0.497 153 A N 1.236 124.009 122.820 -0.079 0.000 1.940 153 A HA -0.167 4.162 4.320 0.015 0.000 0.219 153 A C 2.334 179.783 177.584 -0.226 0.000 1.176 153 A CA 1.582 53.448 52.037 -0.284 0.000 0.631 153 A CB -0.705 17.828 19.000 -0.778 0.000 0.814 153 A HN 0.374 nan 8.150 nan 0.000 0.446 154 I N -0.903 119.524 120.570 -0.239 0.000 2.830 154 I HA -0.174 4.005 4.170 0.015 0.000 0.263 154 I C 2.253 178.403 176.117 0.054 0.000 1.230 154 I CA 0.473 61.745 61.300 -0.047 0.000 1.480 154 I CB -0.280 37.700 38.000 -0.034 0.000 1.095 154 I HN 0.258 nan 8.210 nan 0.000 0.455 155 M N 0.434 120.073 119.600 0.064 0.000 2.160 155 M HA 0.040 4.530 4.480 0.015 0.000 0.264 155 M C 2.460 178.846 176.300 0.142 0.000 1.073 155 M CA 1.486 56.849 55.300 0.105 0.000 1.142 155 M CB -1.713 30.953 32.600 0.109 0.000 1.358 155 M HN 0.256 nan 8.290 nan 0.000 0.422 156 G N -0.227 108.642 108.800 0.116 0.000 2.418 156 G HA2 -0.098 3.871 3.960 0.015 0.000 0.217 156 G HA3 -0.098 3.871 3.960 0.015 0.000 0.217 156 G C 1.658 176.710 174.900 0.254 0.000 1.158 156 G CA 0.816 46.016 45.100 0.167 0.000 0.771 156 G HN 0.326 nan 8.290 nan 0.000 0.545 157 V N 1.339 121.374 119.914 0.202 0.000 2.427 157 V HA -0.081 4.049 4.120 0.015 0.000 0.248 157 V C 3.264 179.561 176.094 0.338 0.000 1.051 157 V CA 1.902 64.361 62.300 0.265 0.000 1.048 157 V CB -0.551 31.434 31.823 0.270 0.000 0.666 157 V HN 0.469 nan 8.190 nan 0.000 0.456 158 A N -0.502 122.474 122.820 0.259 0.000 1.969 158 A HA -0.192 4.137 4.320 0.015 0.000 0.218 158 A C 2.066 179.800 177.584 0.249 0.000 1.169 158 A CA 1.680 53.857 52.037 0.234 0.000 0.635 158 A CB -0.623 18.466 19.000 0.149 0.000 0.810 158 A HN 0.565 nan 8.150 nan 0.000 0.445 159 F N 2.219 122.220 119.950 0.084 0.000 2.186 159 F HA -0.164 4.373 4.527 0.017 0.000 0.299 159 F C 2.522 178.294 175.800 -0.046 0.000 1.090 159 F CA 2.306 60.307 58.000 0.002 0.000 1.307 159 F CB -0.788 38.202 39.000 -0.017 0.000 1.019 159 F HN 0.298 nan 8.300 nan 0.000 0.489 160 T N -3.037 111.385 114.554 -0.219 0.000 2.867 160 T HA -0.242 4.117 4.350 0.015 0.000 0.268 160 T C 1.727 176.224 174.700 -0.338 0.000 1.057 160 T CA 1.352 63.223 62.100 -0.381 0.000 1.136 160 T CB -1.177 67.615 68.868 -0.126 0.000 0.874 160 T HN 0.503 nan 8.240 nan 0.000 0.466 161 W N 0.899 122.098 121.300 -0.168 0.000 2.518 161 W HA 0.257 4.926 4.660 0.015 0.000 0.273 161 W C 2.402 178.834 176.519 -0.144 0.000 1.247 161 W CA -0.135 57.143 57.345 -0.111 0.000 1.288 161 W CB -0.174 29.267 29.460 -0.032 0.000 1.107 161 W HN 0.081 nan 8.180 nan 0.000 0.586 162 V N -0.011 119.908 119.914 0.007 0.000 2.407 162 V HA -0.274 3.855 4.120 0.015 0.000 0.245 162 V C 2.205 178.179 176.094 -0.199 0.000 1.041 162 V CA 1.259 63.531 62.300 -0.048 0.000 1.040 162 V CB -0.662 31.140 31.823 -0.036 0.000 0.671 162 V HN 0.042 nan 8.190 nan 0.000 0.455 163 M N 0.373 119.651 119.600 -0.537 0.000 2.132 163 M HA -0.050 4.439 4.480 0.015 0.000 0.263 163 M C 2.398 178.433 176.300 -0.441 0.000 1.065 163 M CA 2.167 56.991 55.300 -0.793 0.000 1.122 163 M CB -1.599 29.712 32.600 -2.148 0.000 1.365 163 M HN 0.383 nan 8.290 nan 0.000 0.411 164 A N 0.132 122.749 122.820 -0.338 0.000 1.898 164 A HA -0.077 4.252 4.320 0.015 0.000 0.216 164 A C 2.209 179.706 177.584 -0.145 0.000 1.181 164 A CA 1.032 52.956 52.037 -0.189 0.000 0.620 164 A CB -0.638 18.200 19.000 -0.270 0.000 0.819 164 A HN 0.353 nan 8.150 nan 0.000 0.442 165 L N -0.542 120.654 121.223 -0.046 0.000 2.141 165 L HA -0.120 4.229 4.340 0.015 0.000 0.209 165 L C 2.935 179.870 176.870 0.109 0.000 1.094 165 L CA 1.851 56.750 54.840 0.098 0.000 0.763 165 L CB -1.545 40.616 42.059 0.170 0.000 0.908 165 L HN 0.462 nan 8.230 nan 0.000 0.437 166 A N -1.630 121.223 122.820 0.056 0.000 2.070 166 A HA -0.256 4.073 4.320 0.015 0.000 0.220 166 A C 2.513 180.232 177.584 0.225 0.000 1.159 166 A CA 1.772 53.910 52.037 0.169 0.000 0.656 166 A CB -0.813 18.304 19.000 0.194 0.000 0.800 166 A HN 0.555 nan 8.150 nan 0.000 0.453 167 C N -2.403 116.857 119.300 -0.067 0.000 2.535 167 C HA 0.560 5.029 4.460 0.015 0.000 0.310 167 C C 2.936 178.027 174.990 0.167 0.000 1.344 167 C CA 0.780 59.722 59.018 -0.127 0.000 1.831 167 C CB -0.584 26.690 27.740 -0.776 0.000 2.284 167 C HN 0.637 nan 8.230 nan 0.000 0.523 168 A N 0.098 122.984 122.820 0.109 0.000 1.984 168 A HA 0.415 4.744 4.320 0.015 0.000 0.214 168 A C 2.261 180.137 177.584 0.488 0.000 1.173 168 A CA 1.458 53.629 52.037 0.223 0.000 0.673 168 A CB -0.709 18.207 19.000 -0.139 0.000 0.830 168 A HN 0.688 nan 8.150 nan 0.000 0.453 169 A N 0.265 123.333 122.820 0.414 0.000 1.975 169 A HA 0.180 4.510 4.320 0.015 0.000 0.215 169 A C 0.055 177.749 177.584 0.183 0.000 1.170 169 A CA 1.097 53.313 52.037 0.297 0.000 0.656 169 A CB -1.272 17.853 19.000 0.208 0.000 0.821 169 A HN 0.394 nan 8.150 nan 0.000 0.449 170 P HA -0.160 nan 4.420 nan 0.000 0.216 170 P C -1.462 175.836 177.300 -0.004 0.000 1.157 170 P CA 1.870 65.107 63.100 0.227 0.000 0.880 170 P CB -0.923 31.108 31.700 0.551 0.000 0.791 171 P HA -0.091 nan 4.420 nan 0.000 0.226 171 P C 0.937 178.132 177.300 -0.176 0.000 1.146 171 P CA 1.149 63.970 63.100 -0.466 0.000 0.773 171 P CB -0.498 30.593 31.700 -1.016 0.000 0.772 172 L N -1.903 119.304 121.223 -0.026 0.000 2.529 172 L HA 0.071 4.420 4.340 0.015 0.000 0.223 172 L C 1.221 178.079 176.870 -0.020 0.000 1.113 172 L CA 0.332 55.171 54.840 -0.002 0.000 0.861 172 L CB 0.076 42.103 42.059 -0.054 0.000 1.012 172 L HN -0.097 nan 8.230 nan 0.000 0.461 173 V N -4.224 115.687 119.914 -0.004 0.000 2.909 173 V HA 0.667 4.796 4.120 0.015 0.000 0.362 173 V C 0.839 176.950 176.094 0.028 0.000 1.356 173 V CA 0.150 62.454 62.300 0.008 0.000 1.195 173 V CB 0.078 31.910 31.823 0.015 0.000 1.256 173 V HN 0.318 nan 8.190 nan 0.000 0.567 174 G N -0.758 108.060 108.800 0.030 0.000 2.213 174 G HA2 -0.281 3.689 3.960 0.015 0.000 0.226 174 G HA3 -0.281 3.689 3.960 0.015 0.000 0.226 174 G C -0.383 174.599 174.900 0.138 0.000 0.992 174 G CA 0.078 45.211 45.100 0.056 0.000 0.632 174 G HN 0.846 nan 8.290 nan 0.000 0.511 175 W N 2.066 123.299 121.300 -0.112 0.000 2.278 175 W HA 0.667 5.336 4.660 0.015 0.000 0.317 175 W C 0.697 177.012 176.519 -0.340 0.000 1.030 175 W CA -0.151 57.126 57.345 -0.113 0.000 1.334 175 W CB 0.489 29.949 29.460 -0.001 0.000 1.215 175 W HN 1.047 nan 8.180 nan 0.000 0.405 176 S N 3.293 118.895 115.700 -0.164 0.000 3.443 176 S HA -0.197 4.282 4.470 0.015 0.000 0.635 176 S C -0.367 174.016 174.600 -0.362 0.000 2.555 176 S CA 1.524 59.471 58.200 -0.422 0.000 2.778 176 S CB -0.687 61.848 63.200 -1.108 0.000 0.331 176 S HN 1.125 nan 8.310 nan 0.000 1.765 177 R N -0.804 119.421 120.500 -0.458 0.000 2.828 177 R HA 0.530 4.879 4.340 0.015 0.000 0.280 177 R C -2.019 174.031 176.300 -0.417 0.000 1.020 177 R CA -1.057 54.829 56.100 -0.357 0.000 0.855 177 R CB -0.223 30.017 30.300 -0.101 0.000 1.278 177 R HN 0.517 nan 8.270 nan 0.000 0.495 178 Y N 0.922 121.185 120.300 -0.061 0.000 2.308 178 Y HA 0.645 5.204 4.550 0.015 0.000 0.329 178 Y C 0.441 176.357 175.900 0.026 0.000 1.111 178 Y CA -0.521 57.567 58.100 -0.020 0.000 1.179 178 Y CB 1.343 39.801 38.460 -0.003 0.000 1.201 178 Y HN 0.464 nan 8.280 nan 0.000 0.483 179 I N 5.606 126.300 120.570 0.207 0.000 2.722 179 I HA 0.438 4.617 4.170 0.015 0.000 0.295 179 I C -2.609 173.599 176.117 0.153 0.000 1.161 179 I CA -2.871 58.533 61.300 0.173 0.000 1.032 179 I CB 2.785 40.864 38.000 0.131 0.000 1.244 179 I HN 0.366 nan 8.210 nan 0.000 0.421 180 P HA 0.162 nan 4.420 nan 0.000 0.269 180 P C -1.497 175.902 177.300 0.165 0.000 1.215 180 P CA 0.128 63.326 63.100 0.163 0.000 0.780 180 P CB 0.601 32.373 31.700 0.121 0.000 0.898 181 E N 0.091 120.452 120.200 0.268 0.000 2.369 181 E HA 0.508 4.867 4.350 0.015 0.000 0.270 181 E C 0.558 177.326 176.600 0.280 0.000 0.909 181 E CA -0.915 55.656 56.400 0.284 0.000 0.775 181 E CB 1.543 31.511 29.700 0.447 0.000 1.270 181 E HN 0.620 nan 8.360 nan 0.000 0.445 182 G N 1.369 110.342 108.800 0.288 0.000 2.596 182 G HA2 -0.398 3.571 3.960 0.015 0.000 0.304 182 G HA3 -0.398 3.571 3.960 0.015 0.000 0.304 182 G C 0.722 175.683 174.900 0.101 0.000 1.189 182 G CA 0.718 45.945 45.100 0.213 0.000 0.986 182 G HN 0.566 nan 8.290 nan 0.000 0.548 183 M N 1.457 121.039 119.600 -0.030 0.000 2.682 183 M HA 0.111 4.600 4.480 0.015 0.000 0.235 183 M C 0.968 177.266 176.300 -0.004 0.000 1.114 183 M CA 1.435 56.642 55.300 -0.155 0.000 1.053 183 M CB -0.088 32.154 32.600 -0.597 0.000 1.599 183 M HN 0.509 nan 8.290 nan 0.000 0.520 184 Q N -2.387 117.468 119.800 0.092 0.000 2.504 184 Q HA -0.221 4.128 4.340 0.015 0.000 0.274 184 Q C 0.364 176.479 176.000 0.191 0.000 1.103 184 Q CA 0.698 56.597 55.803 0.160 0.000 0.962 184 Q CB -2.880 25.893 28.738 0.058 0.000 1.322 184 Q HN 0.614 nan 8.270 nan 0.000 0.500 185 C N 0.007 119.414 119.300 0.178 0.000 3.183 185 C HA 0.272 4.741 4.460 0.015 0.000 0.285 185 C C 1.304 176.410 174.990 0.195 0.000 1.313 185 C CA 0.525 59.558 59.018 0.025 0.000 1.711 185 C CB 0.058 27.855 27.740 0.094 0.000 2.135 185 C HN 0.626 nan 8.230 nan 0.000 0.651 186 S N -1.220 114.753 115.700 0.454 0.000 2.671 186 S HA 0.773 5.252 4.470 0.015 0.000 0.299 186 S C -1.077 173.832 174.600 0.515 0.000 1.116 186 S CA -0.511 57.940 58.200 0.418 0.000 0.912 186 S CB 1.417 64.716 63.200 0.165 0.000 1.130 186 S HN 0.249 nan 8.310 nan 0.000 0.501 187 c N 0.561 119.378 118.600 0.361 0.000 2.547 187 c HA 0.971 5.550 4.570 0.015 0.000 0.313 187 c C 0.782 175.048 174.090 0.294 0.000 1.191 187 c CA 0.113 56.602 56.329 0.267 0.000 1.474 187 c CB 0.957 43.523 42.510 0.094 0.000 2.081 187 c HN 1.266 nan 8.230 nan 0.000 0.476 188 G N 2.219 111.246 108.800 0.379 0.000 3.135 188 G HA2 0.662 4.631 3.960 0.015 0.000 0.278 188 G HA3 0.662 4.631 3.960 0.015 0.000 0.278 188 G C -0.725 174.352 174.900 0.295 0.000 1.302 188 G CA -0.431 44.939 45.100 0.450 0.000 0.880 188 G HN 0.524 nan 8.290 nan 0.000 0.574 189 I N 0.416 121.002 120.570 0.027 0.000 3.269 189 I HA 0.188 4.368 4.170 0.015 0.000 0.287 189 I C -0.257 175.483 176.117 -0.627 0.000 1.152 189 I CA -0.234 60.838 61.300 -0.379 0.000 1.263 189 I CB 1.158 38.988 38.000 -0.283 0.000 1.439 189 I HN 0.300 nan 8.210 nan 0.000 0.637 190 D N 1.985 122.113 120.400 -0.454 0.000 2.428 190 D HA 0.169 4.818 4.640 0.015 0.000 0.221 190 D C -0.031 176.163 176.300 -0.177 0.000 1.123 190 D CA -0.121 53.755 54.000 -0.207 0.000 0.869 190 D CB 0.299 41.080 40.800 -0.031 0.000 1.032 190 D HN 0.246 nan 8.370 nan 0.000 0.506 191 Y N 2.023 122.411 120.300 0.147 0.000 2.444 191 Y HA 0.121 4.681 4.550 0.015 0.000 0.249 191 Y C 1.094 176.961 175.900 -0.055 0.000 1.134 191 Y CA -0.332 57.822 58.100 0.091 0.000 1.261 191 Y CB -0.306 38.085 38.460 -0.114 0.000 1.143 191 Y HN 0.353 nan 8.280 nan 0.000 0.523 192 Y N 0.831 121.248 120.300 0.196 0.000 2.201 192 Y HA 0.034 4.593 4.550 0.016 0.000 0.292 192 Y C 1.497 177.312 175.900 -0.142 0.000 1.119 192 Y CA 0.718 58.817 58.100 -0.001 0.000 1.127 192 Y CB -0.476 37.953 38.460 -0.052 0.000 1.019 192 Y HN -0.069 nan 8.280 nan 0.000 0.514 193 T N -2.372 112.244 114.554 0.103 0.000 2.918 193 T HA 0.346 4.705 4.350 0.015 0.000 0.286 193 T C -2.406 172.365 174.700 0.118 0.000 1.026 193 T CA -2.376 59.756 62.100 0.053 0.000 1.031 193 T CB 2.166 71.071 68.868 0.061 0.000 1.046 193 T HN -0.209 nan 8.240 nan 0.000 0.479 194 P HA 0.067 nan 4.420 nan 0.000 0.245 194 P C 0.404 177.810 177.300 0.176 0.000 1.206 194 P CA 0.034 63.210 63.100 0.127 0.000 0.781 194 P CB -0.424 31.317 31.700 0.068 0.000 0.994 195 H N 1.337 120.445 119.070 0.063 0.000 1.432 195 H HA -0.188 4.377 4.556 0.015 0.000 0.323 195 H C 0.560 175.931 175.328 0.071 0.000 0.734 195 H CA 0.068 56.150 56.048 0.058 0.000 1.107 195 H CB -0.269 29.525 29.762 0.053 0.000 1.415 195 H HN 0.321 nan 8.280 nan 0.000 0.230 196 E N 2.805 122.999 120.200 -0.010 0.000 2.153 196 E HA -0.219 4.140 4.350 0.015 0.000 0.194 196 E C 1.954 178.469 176.600 -0.142 0.000 0.988 196 E CA 0.941 57.322 56.400 -0.031 0.000 0.811 196 E CB 0.014 29.711 29.700 -0.005 0.000 0.746 196 E HN 0.732 nan 8.360 nan 0.000 0.466 197 E N 0.096 120.084 120.200 -0.354 0.000 2.273 197 E HA -0.195 4.165 4.350 0.015 0.000 0.198 197 E C 1.396 177.814 176.600 -0.304 0.000 1.002 197 E CA 1.174 57.343 56.400 -0.385 0.000 0.828 197 E CB 0.138 29.502 29.700 -0.560 0.000 0.747 197 E HN 0.058 nan 8.360 nan 0.000 0.491 198 T N -1.060 113.314 114.554 -0.300 0.000 3.058 198 T HA 0.108 4.467 4.350 0.015 0.000 0.278 198 T C -0.623 174.163 174.700 0.143 0.000 0.974 198 T CA 0.180 62.266 62.100 -0.023 0.000 0.893 198 T CB -0.120 68.814 68.868 0.109 0.000 1.138 198 T HN 0.297 nan 8.240 nan 0.000 0.529 199 N N 2.297 121.076 118.700 0.131 0.000 2.681 199 N HA -0.142 4.607 4.740 0.015 0.000 0.259 199 N C 0.227 175.939 175.510 0.336 0.000 1.066 199 N CA 0.405 53.620 53.050 0.275 0.000 0.717 199 N CB -0.922 37.790 38.487 0.375 0.000 0.885 199 N HN 0.296 nan 8.380 nan 0.000 0.547 200 N N 0.801 119.634 118.700 0.221 0.000 2.109 200 N HA -0.068 4.681 4.740 0.015 0.000 0.188 200 N C 1.365 177.024 175.510 0.249 0.000 1.034 200 N CA 0.953 54.110 53.050 0.178 0.000 0.846 200 N CB -0.021 38.572 38.487 0.176 0.000 1.010 200 N HN 0.425 nan 8.380 nan 0.000 0.425 201 E N 0.819 121.204 120.200 0.309 0.000 2.114 201 E HA -0.171 4.188 4.350 0.015 0.000 0.199 201 E C 1.953 178.763 176.600 0.350 0.000 1.008 201 E CA 1.569 58.220 56.400 0.419 0.000 0.810 201 E CB -0.364 29.536 29.700 0.334 0.000 0.739 201 E HN 0.499 nan 8.360 nan 0.000 0.456 202 S N 0.563 116.469 115.700 0.343 0.000 2.371 202 S HA -0.130 4.349 4.470 0.015 0.000 0.224 202 S C 1.993 176.781 174.600 0.313 0.000 1.029 202 S CA 0.730 59.158 58.200 0.380 0.000 0.978 202 S CB -0.729 62.768 63.200 0.496 0.000 0.833 202 S HN 0.270 nan 8.310 nan 0.000 0.466 203 F N 2.761 122.668 119.950 -0.071 0.000 2.134 203 F HA -0.045 4.492 4.527 0.016 0.000 0.299 203 F C 2.192 177.844 175.800 -0.247 0.000 1.097 203 F CA 1.167 58.766 58.000 -0.669 0.000 1.264 203 F CB -0.353 37.916 39.000 -1.218 0.000 1.001 203 F HN 0.037 nan 8.300 nan 0.000 0.479 204 V N 0.762 120.674 119.914 -0.003 0.000 2.407 204 V HA -0.308 3.822 4.120 0.015 0.000 0.248 204 V C 2.284 178.337 176.094 -0.069 0.000 1.055 204 V CA 2.065 64.294 62.300 -0.118 0.000 1.049 204 V CB -0.554 31.008 31.823 -0.435 0.000 0.662 204 V HN 0.383 nan 8.190 nan 0.000 0.455 205 I N -1.095 119.478 120.570 0.004 0.000 2.500 205 I HA -0.179 4.000 4.170 0.015 0.000 0.252 205 I C 2.364 178.546 176.117 0.108 0.000 1.142 205 I CA 1.292 62.671 61.300 0.133 0.000 1.451 205 I CB -0.361 37.756 38.000 0.194 0.000 1.093 205 I HN 0.423 nan 8.210 nan 0.000 0.430 206 Y N 1.280 121.519 120.300 -0.102 0.000 2.293 206 Y HA -0.196 4.363 4.550 0.015 0.000 0.291 206 Y C 2.355 178.122 175.900 -0.221 0.000 1.137 206 Y CA 1.500 59.515 58.100 -0.142 0.000 1.202 206 Y CB -0.102 38.230 38.460 -0.214 0.000 0.990 206 Y HN 0.074 nan 8.280 nan 0.000 0.537 207 M N -1.643 117.568 119.600 -0.649 0.000 2.287 207 M HA -0.034 4.455 4.480 0.015 0.000 0.266 207 M C 1.119 177.225 176.300 -0.323 0.000 1.079 207 M CA 1.371 56.283 55.300 -0.646 0.000 1.146 207 M CB -0.197 31.989 32.600 -0.689 0.000 1.374 207 M HN 0.270 nan 8.290 nan 0.000 0.435 208 F N -0.221 119.652 119.950 -0.128 0.000 2.502 208 F HA -0.067 4.469 4.527 0.015 0.000 0.298 208 F C 1.914 177.758 175.800 0.073 0.000 1.111 208 F CA 0.762 58.788 58.000 0.044 0.000 1.445 208 F CB -0.305 38.735 39.000 0.067 0.000 1.081 208 F HN -0.033 nan 8.300 nan 0.000 0.558 209 V N -1.952 118.035 119.914 0.121 0.000 2.490 209 V HA -0.082 4.048 4.120 0.015 0.000 0.238 209 V C 2.069 178.127 176.094 -0.061 0.000 1.056 209 V CA 0.849 63.177 62.300 0.047 0.000 1.075 209 V CB -0.406 31.447 31.823 0.051 0.000 0.746 209 V HN -0.022 nan 8.190 nan 0.000 0.479 210 V N -0.044 119.739 119.914 -0.217 0.000 2.453 210 V HA -0.112 4.017 4.120 0.015 0.000 0.247 210 V C 1.243 177.056 176.094 -0.469 0.000 1.048 210 V CA 1.425 63.494 62.300 -0.385 0.000 1.049 210 V CB -0.682 30.723 31.823 -0.698 0.000 0.672 210 V HN 0.624 nan 8.190 nan 0.000 0.457 211 H N -1.928 117.081 119.070 -0.102 0.000 2.421 211 H HA 0.393 4.958 4.556 0.016 0.000 0.241 211 H C 0.074 175.369 175.328 -0.056 0.000 1.428 211 H CA -0.062 55.932 56.048 -0.089 0.000 1.136 211 H CB 0.741 30.421 29.762 -0.137 0.000 1.612 211 H HN 0.408 nan 8.280 nan 0.000 0.537 212 F N -0.367 119.451 119.950 -0.220 0.000 1.878 212 F HA -0.055 4.482 4.527 0.017 0.000 0.241 212 F C 0.887 176.632 175.800 -0.093 0.000 1.288 212 F CA -0.185 57.729 58.000 -0.142 0.000 1.164 212 F CB -0.643 38.343 39.000 -0.022 0.000 2.132 212 F HN 0.029 nan 8.300 nan 0.000 0.101 213 I N 2.278 122.720 120.570 -0.214 0.000 2.145 213 I HA -0.352 3.828 4.170 0.015 0.000 0.244 213 I C 2.219 178.222 176.117 -0.190 0.000 1.075 213 I CA 2.430 63.554 61.300 -0.293 0.000 1.332 213 I CB -0.520 37.404 38.000 -0.127 0.000 1.033 213 I HN 0.323 nan 8.210 nan 0.000 0.410 214 I N 0.505 121.003 120.570 -0.119 0.000 2.090 214 I HA -0.201 3.978 4.170 0.015 0.000 0.236 214 I C -0.316 175.734 176.117 -0.112 0.000 1.064 214 I CA 1.743 62.997 61.300 -0.078 0.000 1.324 214 I CB -1.700 36.290 38.000 -0.017 0.000 1.044 214 I HN 0.118 nan 8.210 nan 0.000 0.399 215 P HA -0.193 nan 4.420 nan 0.000 0.217 215 P C 1.784 178.929 177.300 -0.259 0.000 1.148 215 P CA 1.271 64.163 63.100 -0.347 0.000 0.828 215 P CB 0.032 31.224 31.700 -0.848 0.000 0.783 216 L N -1.288 119.794 121.223 -0.235 0.000 2.056 216 L HA -0.127 4.222 4.340 0.015 0.000 0.207 216 L C 2.342 179.271 176.870 0.099 0.000 1.078 216 L CA 1.736 56.503 54.840 -0.121 0.000 0.749 216 L CB -1.450 40.550 42.059 -0.098 0.000 0.901 216 L HN 0.030 nan 8.230 nan 0.000 0.433 217 I N -1.183 119.426 120.570 0.064 0.000 2.099 217 I HA -0.310 3.869 4.170 0.015 0.000 0.239 217 I C 2.523 178.734 176.117 0.156 0.000 1.066 217 I CA 0.968 62.344 61.300 0.126 0.000 1.324 217 I CB -0.460 37.552 38.000 0.019 0.000 1.037 217 I HN -0.011 nan 8.210 nan 0.000 0.401 218 V N 1.408 121.364 119.914 0.070 0.000 2.220 218 V HA -0.360 3.770 4.120 0.015 0.000 0.250 218 V C 2.343 178.494 176.094 0.094 0.000 1.056 218 V CA 2.429 64.784 62.300 0.091 0.000 1.016 218 V CB -0.545 31.307 31.823 0.047 0.000 0.639 218 V HN 0.336 nan 8.190 nan 0.000 0.446 219 I N -1.303 119.247 120.570 -0.035 0.000 2.151 219 I HA -0.301 3.879 4.170 0.015 0.000 0.243 219 I C 2.340 178.378 176.117 -0.131 0.000 1.080 219 I CA 1.981 63.191 61.300 -0.150 0.000 1.339 219 I CB -0.446 37.339 38.000 -0.357 0.000 1.039 219 I HN 0.231 nan 8.210 nan 0.000 0.409 220 F N 0.064 120.040 119.950 0.044 0.000 2.113 220 F HA -0.193 4.342 4.527 0.013 0.000 0.297 220 F C 2.320 178.220 175.800 0.166 0.000 1.103 220 F CA 1.479 59.531 58.000 0.086 0.000 1.248 220 F CB -0.936 38.092 39.000 0.046 0.000 0.999 220 F HN -0.039 nan 8.300 nan 0.000 0.475 221 F N 0.044 120.123 119.950 0.215 0.000 2.069 221 F HA -0.307 4.226 4.527 0.010 0.000 0.298 221 F C 2.765 178.617 175.800 0.087 0.000 1.113 221 F CA 1.859 59.931 58.000 0.119 0.000 1.214 221 F CB -0.885 38.139 39.000 0.039 0.000 0.978 221 F HN 0.111 nan 8.300 nan 0.000 0.474 222 C N 0.373 119.653 119.300 -0.033 0.000 2.398 222 C HA -0.277 4.192 4.460 0.015 0.000 0.282 222 C C 2.655 177.623 174.990 -0.037 0.000 1.275 222 C CA 1.486 60.418 59.018 -0.143 0.000 1.797 222 C CB -1.991 25.741 27.740 -0.013 0.000 1.991 222 C HN 0.708 nan 8.230 nan 0.000 0.505 223 Y N 1.730 121.985 120.300 -0.074 0.000 2.220 223 Y HA 0.134 4.695 4.550 0.020 0.000 0.291 223 Y C 2.357 178.237 175.900 -0.033 0.000 1.129 223 Y CA 1.827 59.916 58.100 -0.018 0.000 1.161 223 Y CB -0.985 37.491 38.460 0.027 0.000 0.997 223 Y HN 0.242 nan 8.280 nan 0.000 0.522 224 G N 0.096 108.841 108.800 -0.092 0.000 2.527 224 G HA2 -0.193 3.776 3.960 0.015 0.000 0.219 224 G HA3 -0.193 3.776 3.960 0.015 0.000 0.219 224 G C 1.296 176.029 174.900 -0.278 0.000 1.117 224 G CA 0.779 45.748 45.100 -0.217 0.000 0.759 224 G HN 0.374 nan 8.290 nan 0.000 0.556 225 Q N -0.301 119.332 119.800 -0.278 0.000 2.061 225 Q HA 0.127 4.476 4.340 0.015 0.000 0.195 225 Q C 1.594 177.575 176.000 -0.032 0.000 0.967 225 Q CA 0.417 56.150 55.803 -0.116 0.000 0.829 225 Q CB -0.551 28.202 28.738 0.025 0.000 0.900 225 Q HN 0.394 nan 8.270 nan 0.000 0.450 226 L N 1.431 122.620 121.223 -0.056 0.000 2.930 226 L HA 0.028 4.377 4.340 0.015 0.000 0.250 226 L C 1.398 178.146 176.870 -0.204 0.000 1.320 226 L CA 0.380 55.176 54.840 -0.073 0.000 1.163 226 L CB -0.414 41.644 42.059 -0.003 0.000 1.542 226 L HN -0.022 nan 8.230 nan 0.000 0.428 227 V N -1.157 118.640 119.914 -0.196 0.000 2.743 227 V HA -0.018 4.112 4.120 0.015 0.000 0.237 227 V C 1.766 177.855 176.094 -0.009 0.000 1.113 227 V CA 0.648 62.825 62.300 -0.204 0.000 1.141 227 V CB 0.194 31.878 31.823 -0.231 0.000 0.873 227 V HN 0.423 nan 8.190 nan 0.000 0.486 228 F N 1.599 121.482 119.950 -0.112 0.000 2.234 228 F HA 0.080 4.611 4.527 0.008 0.000 0.296 228 F C 1.638 177.404 175.800 -0.057 0.000 1.089 228 F CA 1.714 59.673 58.000 -0.068 0.000 1.343 228 F CB -0.520 38.449 39.000 -0.051 0.000 1.040 228 F HN 0.210 nan 8.300 nan 0.000 0.498 229 T N -0.089 114.410 114.554 -0.092 0.000 4.536 229 T HA 0.071 4.431 4.350 0.015 0.000 0.337 229 T C 0.016 174.634 174.700 -0.137 0.000 1.148 229 T CA -0.026 61.971 62.100 -0.173 0.000 0.923 229 T CB -0.437 68.374 68.868 -0.095 0.000 1.977 229 T HN -0.175 nan 8.240 nan 0.000 0.477 230 V N 2.647 122.506 119.914 -0.092 0.000 2.583 230 V HA 0.019 4.148 4.120 0.015 0.000 0.302 230 V C 0.113 176.181 176.094 -0.044 0.000 1.033 230 V CA 0.928 63.194 62.300 -0.057 0.000 1.194 230 V CB -0.768 31.040 31.823 -0.025 0.000 0.879 230 V HN 0.474 nan 8.190 nan 0.000 0.482 231 K N 4.589 124.968 120.400 -0.035 0.000 2.258 231 K HA 0.433 4.762 4.320 0.015 0.000 0.236 231 K C 0.939 177.551 176.600 0.022 0.000 1.008 231 K CA -0.748 55.532 56.287 -0.012 0.000 0.869 231 K CB 1.473 33.962 32.500 -0.019 0.000 1.171 231 K HN 0.645 nan 8.250 nan 0.000 0.447 232 E N 0.537 120.767 120.200 0.049 0.000 2.204 232 E HA -0.117 4.242 4.350 0.015 0.000 0.195 232 E C 0.170 176.795 176.600 0.041 0.000 0.990 232 E CA 0.460 56.898 56.400 0.063 0.000 0.821 232 E CB -0.021 29.731 29.700 0.086 0.000 0.750 232 E HN 0.520 nan 8.360 nan 0.000 0.477 233 A N 1.706 124.543 122.820 0.028 0.000 2.535 233 A HA 0.310 4.639 4.320 0.015 0.000 0.290 233 A C 0.015 177.606 177.584 0.012 0.000 1.270 233 A CA 0.335 52.383 52.037 0.018 0.000 0.937 233 A CB -0.354 18.651 19.000 0.009 0.000 1.096 233 A HN 0.181 nan 8.150 nan 0.000 0.534 234 A N 2.926 125.756 122.820 0.017 0.000 2.291 234 A HA 0.728 5.058 4.320 0.015 0.000 0.311 234 A C 0.626 178.217 177.584 0.012 0.000 1.224 234 A CA 0.104 52.150 52.037 0.014 0.000 0.821 234 A CB 0.475 19.489 19.000 0.022 0.000 1.172 234 A HN 1.643 nan 8.150 nan 0.000 0.494 235 A N 2.286 125.110 122.820 0.007 0.000 2.768 235 A HA 0.599 4.928 4.320 0.015 0.000 0.239 235 A C 0.882 178.471 177.584 0.008 0.000 1.794 235 A CA 0.070 52.111 52.037 0.006 0.000 0.853 235 A CB -0.079 18.922 19.000 0.002 0.000 1.725 235 A HN 0.926 nan 8.150 nan 0.000 0.648 236 Q N -1.142 118.661 119.800 0.006 0.000 2.315 236 Q HA 0.374 4.723 4.340 0.015 0.000 0.166 236 Q C -0.986 175.018 176.000 0.006 0.000 1.056 236 Q CA -0.750 55.057 55.803 0.007 0.000 1.061 236 Q CB -0.366 28.375 28.738 0.006 0.000 1.981 236 Q HN 0.539 nan 8.270 nan 0.000 0.530 237 Q N 1.605 121.408 119.800 0.005 0.000 2.339 237 Q HA -0.067 4.282 4.340 0.015 0.000 0.308 237 Q C -0.816 175.186 176.000 0.003 0.000 1.097 237 Q CA 1.046 56.852 55.803 0.005 0.000 1.007 237 Q CB -0.261 28.480 28.738 0.004 0.000 1.051 237 Q HN 0.527 nan 8.270 nan 0.000 0.381 238 Q N 0.764 120.566 119.800 0.003 0.000 3.195 238 Q HA -0.238 4.111 4.340 0.015 0.000 0.038 238 Q C -0.812 175.186 176.000 -0.002 0.000 1.688 238 Q CA 0.606 56.409 55.803 -0.000 0.000 0.257 238 Q CB -0.125 28.612 28.738 -0.001 0.000 0.583 238 Q HN 0.820 nan 8.270 nan 0.000 0.322 239 E N 0.865 121.062 120.200 -0.006 0.000 2.500 239 E HA 0.309 4.668 4.350 0.015 0.000 0.217 239 E C -0.071 176.519 176.600 -0.016 0.000 0.848 239 E CA 0.815 57.209 56.400 -0.010 0.000 1.217 239 E CB 0.920 30.613 29.700 -0.011 0.000 1.217 239 E HN 0.502 nan 8.360 nan 0.000 0.573 240 S N -1.123 114.568 115.700 -0.014 0.000 4.183 240 S HA 0.506 4.986 4.470 0.015 0.000 0.088 240 S C -1.171 173.422 174.600 -0.012 0.000 0.846 240 S CA 0.033 58.223 58.200 -0.017 0.000 1.052 240 S CB 0.537 63.722 63.200 -0.025 0.000 0.789 240 S HN 0.408 nan 8.310 nan 0.000 0.745 241 A N -0.239 122.576 122.820 -0.008 0.000 1.772 241 A HA 0.398 4.727 4.320 0.015 0.000 0.252 241 A C 0.541 178.124 177.584 -0.001 0.000 0.832 241 A CA -0.053 51.981 52.037 -0.004 0.000 0.593 241 A CB -0.841 18.156 19.000 -0.005 0.000 0.879 241 A HN 0.050 nan 8.150 nan 0.000 0.329 242 T N 1.624 116.179 114.554 0.002 0.000 2.869 242 T HA -0.121 4.238 4.350 0.015 0.000 0.270 242 T C 2.044 176.749 174.700 0.008 0.000 1.082 242 T CA 2.540 64.643 62.100 0.005 0.000 1.123 242 T CB -0.235 68.636 68.868 0.006 0.000 0.856 242 T HN 0.843 nan 8.240 nan 0.000 0.499 243 T N 1.611 116.169 114.554 0.007 0.000 2.588 243 T HA -0.144 4.215 4.350 0.015 0.000 0.261 243 T C 2.053 176.759 174.700 0.010 0.000 1.069 243 T CA 1.160 63.266 62.100 0.010 0.000 1.172 243 T CB -0.400 68.472 68.868 0.006 0.000 0.863 243 T HN 0.284 nan 8.240 nan 0.000 0.408 244 Q N 1.242 121.043 119.800 0.003 0.000 2.133 244 Q HA -0.252 4.097 4.340 0.015 0.000 0.208 244 Q C 2.243 178.244 176.000 0.003 0.000 0.991 244 Q CA 2.094 57.896 55.803 -0.001 0.000 0.867 244 Q CB -0.331 28.400 28.738 -0.011 0.000 0.911 244 Q HN 0.347 nan 8.270 nan 0.000 0.417 245 K N 0.566 120.968 120.400 0.004 0.000 2.001 245 K HA -0.115 4.215 4.320 0.015 0.000 0.214 245 K C 1.809 178.419 176.600 0.016 0.000 1.050 245 K CA 2.183 58.475 56.287 0.007 0.000 0.934 245 K CB -0.971 31.533 32.500 0.007 0.000 0.718 245 K HN 0.209 nan 8.250 nan 0.000 0.443 246 A N 0.042 122.874 122.820 0.020 0.000 2.259 246 A HA -0.080 4.249 4.320 0.015 0.000 0.212 246 A C 1.800 179.405 177.584 0.035 0.000 1.178 246 A CA 1.613 53.667 52.037 0.029 0.000 0.734 246 A CB -0.547 18.471 19.000 0.030 0.000 0.774 246 A HN 0.497 nan 8.150 nan 0.000 0.481 247 E N 0.068 120.285 120.200 0.029 0.000 2.250 247 E HA 0.013 4.372 4.350 0.015 0.000 0.192 247 E C 1.816 178.436 176.600 0.034 0.000 0.986 247 E CA 0.939 57.359 56.400 0.034 0.000 0.849 247 E CB -0.131 29.584 29.700 0.023 0.000 0.797 247 E HN 0.564 nan 8.360 nan 0.000 0.482 248 K N 0.356 120.772 120.400 0.027 0.000 2.288 248 K HA -0.098 4.231 4.320 0.015 0.000 0.201 248 K C 1.936 178.561 176.600 0.041 0.000 1.048 248 K CA 1.151 57.454 56.287 0.028 0.000 0.956 248 K CB 0.096 32.607 32.500 0.018 0.000 0.746 248 K HN 0.130 nan 8.250 nan 0.000 0.461 249 E N -0.178 120.048 120.200 0.043 0.000 2.021 249 E HA -0.132 4.228 4.350 0.015 0.000 0.189 249 E C 1.782 178.419 176.600 0.063 0.000 0.980 249 E CA 1.034 57.465 56.400 0.052 0.000 0.803 249 E CB 0.089 29.818 29.700 0.049 0.000 0.766 249 E HN 0.058 nan 8.360 nan 0.000 0.449 250 V N 1.436 121.389 119.914 0.066 0.000 2.282 250 V HA -0.307 3.822 4.120 0.015 0.000 0.249 250 V C 2.445 178.579 176.094 0.067 0.000 1.057 250 V CA 2.365 64.709 62.300 0.073 0.000 1.032 250 V CB -0.857 31.009 31.823 0.072 0.000 0.645 250 V HN 0.439 nan 8.190 nan 0.000 0.447 251 T N -0.731 113.862 114.554 0.065 0.000 2.746 251 T HA -0.200 4.159 4.350 0.015 0.000 0.267 251 T C 2.141 176.890 174.700 0.081 0.000 1.039 251 T CA 1.161 63.304 62.100 0.073 0.000 1.142 251 T CB -0.304 68.607 68.868 0.071 0.000 0.866 251 T HN 0.166 nan 8.240 nan 0.000 0.444 252 R N 0.931 121.476 120.500 0.076 0.000 2.091 252 R HA 0.041 4.390 4.340 0.015 0.000 0.238 252 R C 2.326 178.669 176.300 0.073 0.000 1.136 252 R CA 1.434 57.580 56.100 0.077 0.000 0.959 252 R CB -0.876 29.465 30.300 0.067 0.000 0.856 252 R HN 0.508 nan 8.270 nan 0.000 0.437 253 M N -0.353 119.291 119.600 0.073 0.000 2.077 253 M HA -0.129 4.360 4.480 0.015 0.000 0.261 253 M C 1.901 178.238 176.300 0.062 0.000 1.070 253 M CA 1.533 56.879 55.300 0.077 0.000 1.125 253 M CB -0.098 32.558 32.600 0.093 0.000 1.339 253 M HN -0.101 nan 8.290 nan 0.000 0.409 254 V N 1.084 121.029 119.914 0.051 0.000 2.660 254 V HA -0.288 3.842 4.120 0.015 0.000 0.257 254 V C 2.149 178.253 176.094 0.016 0.000 1.088 254 V CA 1.696 64.013 62.300 0.028 0.000 1.106 254 V CB -0.876 30.964 31.823 0.029 0.000 0.686 254 V HN 0.544 nan 8.190 nan 0.000 0.481 255 I N -1.208 119.382 120.570 0.033 0.000 2.585 255 I HA -0.093 4.086 4.170 0.015 0.000 0.254 255 I C 2.184 178.298 176.117 -0.005 0.000 1.129 255 I CA 0.698 61.998 61.300 -0.001 0.000 1.455 255 I CB -0.201 37.830 38.000 0.051 0.000 1.111 255 I HN 0.177 nan 8.210 nan 0.000 0.433 256 I N 0.723 121.313 120.570 0.034 0.000 2.252 256 I HA -0.257 3.922 4.170 0.015 0.000 0.245 256 I C 2.563 178.719 176.117 0.065 0.000 1.102 256 I CA 1.799 63.127 61.300 0.047 0.000 1.385 256 I CB -0.723 37.317 38.000 0.067 0.000 1.064 256 I HN 0.280 nan 8.210 nan 0.000 0.414 257 M N -0.116 119.535 119.600 0.085 0.000 2.195 257 M HA -0.192 4.297 4.480 0.015 0.000 0.260 257 M C 2.225 178.610 176.300 0.141 0.000 1.066 257 M CA 1.370 56.757 55.300 0.144 0.000 1.089 257 M CB -0.251 32.404 32.600 0.091 0.000 1.377 257 M HN 0.053 nan 8.290 nan 0.000 0.411 258 V N -0.097 119.841 119.914 0.040 0.000 2.407 258 V HA -0.200 3.929 4.120 0.015 0.000 0.245 258 V C 2.224 178.362 176.094 0.074 0.000 1.041 258 V CA 1.072 63.372 62.300 0.001 0.000 1.040 258 V CB -0.470 31.256 31.823 -0.162 0.000 0.671 258 V HN 0.376 nan 8.190 nan 0.000 0.455 259 I N 0.980 121.570 120.570 0.035 0.000 2.361 259 I HA -0.186 3.993 4.170 0.015 0.000 0.251 259 I C 2.640 178.775 176.117 0.030 0.000 1.133 259 I CA 1.869 63.195 61.300 0.043 0.000 1.413 259 I CB -1.482 36.529 38.000 0.019 0.000 1.073 259 I HN 0.318 nan 8.210 nan 0.000 0.424 260 A N 0.250 123.060 122.820 -0.015 0.000 1.969 260 A HA -0.212 4.117 4.320 0.015 0.000 0.218 260 A C 2.254 179.658 177.584 -0.301 0.000 1.169 260 A CA 0.921 52.796 52.037 -0.270 0.000 0.635 260 A CB -0.814 17.950 19.000 -0.393 0.000 0.810 260 A HN 0.355 nan 8.150 nan 0.000 0.445 261 F N 0.665 120.590 119.950 -0.042 0.000 2.060 261 F HA -0.111 4.426 4.527 0.016 0.000 0.295 261 F C 1.934 177.885 175.800 0.251 0.000 1.120 261 F CA 1.807 59.934 58.000 0.212 0.000 1.205 261 F CB -0.342 38.781 39.000 0.204 0.000 0.986 261 F HN 0.142 nan 8.300 nan 0.000 0.470 262 L N 0.245 121.674 121.223 0.344 0.000 1.990 262 L HA -0.292 4.058 4.340 0.015 0.000 0.213 262 L C 2.499 179.454 176.870 0.142 0.000 1.072 262 L CA 1.736 56.746 54.840 0.284 0.000 0.755 262 L CB -0.941 41.282 42.059 0.273 0.000 0.889 262 L HN 0.198 nan 8.230 nan 0.000 0.432 263 I N -0.949 119.665 120.570 0.074 0.000 2.194 263 I HA -0.407 3.772 4.170 0.015 0.000 0.246 263 I C 2.759 178.935 176.117 0.099 0.000 1.093 263 I CA 1.419 62.762 61.300 0.072 0.000 1.355 263 I CB -0.450 37.572 38.000 0.036 0.000 1.046 263 I HN 0.464 nan 8.210 nan 0.000 0.413 264 C N -0.382 118.829 119.300 -0.150 0.000 2.450 264 C HA -0.131 4.338 4.460 0.015 0.000 0.279 264 C C 2.284 176.852 174.990 -0.704 0.000 1.335 264 C CA 0.426 59.122 59.018 -0.536 0.000 1.749 264 C CB -1.052 26.256 27.740 -0.720 0.000 1.963 264 C HN 0.663 nan 8.230 nan 0.000 0.501 265 W N -1.647 119.512 121.300 -0.234 0.000 2.901 265 W HA 0.291 4.960 4.660 0.015 0.000 0.281 265 W C 1.850 178.382 176.519 0.021 0.000 1.167 265 W CA -0.417 56.826 57.345 -0.170 0.000 1.506 265 W CB -0.380 28.808 29.460 -0.452 0.000 0.985 265 W HN -0.010 nan 8.180 nan 0.000 0.590 266 L N 2.047 123.421 121.223 0.251 0.000 2.012 266 L HA -0.128 4.221 4.340 0.015 0.000 0.210 266 L C -0.136 176.827 176.870 0.156 0.000 1.073 266 L CA 1.976 56.961 54.840 0.241 0.000 0.748 266 L CB -2.350 39.832 42.059 0.205 0.000 0.891 266 L HN -0.165 nan 8.230 nan 0.000 0.431 267 P HA -0.257 nan 4.420 nan 0.000 0.215 267 P C 1.632 178.955 177.300 0.039 0.000 1.153 267 P CA 1.576 64.712 63.100 0.060 0.000 0.853 267 P CB -0.227 31.506 31.700 0.056 0.000 0.788 268 Y N 1.591 121.887 120.300 -0.007 0.000 2.089 268 Y HA -0.118 4.441 4.550 0.015 0.000 0.282 268 Y C 2.685 178.583 175.900 -0.003 0.000 1.139 268 Y CA 1.928 60.019 58.100 -0.015 0.000 1.123 268 Y CB -1.316 37.154 38.460 0.017 0.000 0.980 268 Y HN -0.066 nan 8.280 nan 0.000 0.493 269 A N 0.291 123.099 122.820 -0.020 0.000 1.948 269 A HA -0.185 4.144 4.320 0.015 0.000 0.220 269 A C 2.479 180.035 177.584 -0.047 0.000 1.177 269 A CA 2.040 54.017 52.037 -0.099 0.000 0.636 269 A CB -1.793 17.154 19.000 -0.088 0.000 0.815 269 A HN 0.662 nan 8.150 nan 0.000 0.449 270 G N -0.699 108.094 108.800 -0.011 0.000 2.433 270 G HA2 -0.113 3.856 3.960 0.015 0.000 0.216 270 G HA3 -0.113 3.856 3.960 0.015 0.000 0.216 270 G C 1.531 176.402 174.900 -0.049 0.000 1.186 270 G CA 1.242 46.353 45.100 0.017 0.000 0.779 270 G HN 0.333 nan 8.290 nan 0.000 0.543 271 V N 1.708 121.481 119.914 -0.236 0.000 2.295 271 V HA -0.151 3.978 4.120 0.015 0.000 0.246 271 V C 3.363 179.230 176.094 -0.378 0.000 1.049 271 V CA 2.064 64.106 62.300 -0.430 0.000 1.024 271 V CB -0.953 30.423 31.823 -0.746 0.000 0.648 271 V HN 0.487 nan 8.190 nan 0.000 0.447 272 A N -0.485 122.007 122.820 -0.548 0.000 1.917 272 A HA -0.283 4.046 4.320 0.015 0.000 0.219 272 A C 2.127 179.449 177.584 -0.436 0.000 1.182 272 A CA 2.293 53.835 52.037 -0.824 0.000 0.633 272 A CB -0.756 17.502 19.000 -1.236 0.000 0.819 272 A HN 0.528 nan 8.150 nan 0.000 0.448 273 F N -1.082 118.707 119.950 -0.267 0.000 2.113 273 F HA -0.129 4.408 4.527 0.016 0.000 0.297 273 F C 2.090 177.868 175.800 -0.037 0.000 1.103 273 F CA 1.596 59.447 58.000 -0.248 0.000 1.248 273 F CB -0.680 38.067 39.000 -0.421 0.000 0.999 273 F HN 0.391 nan 8.300 nan 0.000 0.475 274 Y N 0.957 121.221 120.300 -0.061 0.000 2.014 274 Y HA -0.335 4.224 4.550 0.015 0.000 0.272 274 Y C 2.320 178.191 175.900 -0.047 0.000 1.164 274 Y CA 2.500 60.580 58.100 -0.033 0.000 1.114 274 Y CB -0.846 37.612 38.460 -0.003 0.000 0.961 274 Y HN 0.116 nan 8.280 nan 0.000 0.489 275 I N -0.739 119.850 120.570 0.031 0.000 2.248 275 I HA -0.355 3.824 4.170 0.015 0.000 0.248 275 I C 2.268 178.308 176.117 -0.128 0.000 1.107 275 I CA 1.736 62.963 61.300 -0.121 0.000 1.373 275 I CB -0.552 37.214 38.000 -0.389 0.000 1.055 275 I HN 0.320 nan 8.210 nan 0.000 0.418 276 F N 1.848 121.616 119.950 -0.303 0.000 2.146 276 F HA -0.217 4.319 4.527 0.015 0.000 0.298 276 F C 2.650 178.244 175.800 -0.343 0.000 1.096 276 F CA 1.897 59.743 58.000 -0.258 0.000 1.275 276 F CB -0.570 38.276 39.000 -0.256 0.000 1.008 276 F HN 0.107 nan 8.300 nan 0.000 0.480 277 T N -3.339 110.887 114.554 -0.546 0.000 3.129 277 T HA 0.054 4.413 4.350 0.015 0.000 0.251 277 T C 0.021 174.330 174.700 -0.650 0.000 1.117 277 T CA 0.570 62.289 62.100 -0.635 0.000 1.034 277 T CB -0.662 67.842 68.868 -0.607 0.000 0.968 277 T HN 0.405 nan 8.240 nan 0.000 0.526 278 H N 0.831 119.617 119.070 -0.474 0.000 3.038 278 H HA 0.331 4.896 4.556 0.015 0.000 0.223 278 H C -0.547 174.747 175.328 -0.057 0.000 1.400 278 H CA -0.794 55.059 56.048 -0.325 0.000 1.153 278 H CB 0.041 29.461 29.762 -0.570 0.000 2.234 278 H HN 0.412 nan 8.280 nan 0.000 0.541 279 Q N 0.135 119.910 119.800 -0.042 0.000 2.330 279 Q HA 0.305 4.654 4.340 0.015 0.000 0.279 279 Q C 1.045 177.096 176.000 0.086 0.000 1.024 279 Q CA 0.940 56.765 55.803 0.036 0.000 0.900 279 Q CB 0.804 29.478 28.738 -0.107 0.000 1.221 279 Q HN 0.732 nan 8.270 nan 0.000 0.396 280 G N 1.439 110.327 108.800 0.145 0.000 2.179 280 G HA2 -0.345 3.624 3.960 0.015 0.000 0.260 280 G HA3 -0.345 3.624 3.960 0.015 0.000 0.260 280 G C 0.372 175.339 174.900 0.112 0.000 0.977 280 G CA 0.333 45.518 45.100 0.143 0.000 0.641 280 G HN 0.761 nan 8.290 nan 0.000 0.533 281 S N -0.464 115.336 115.700 0.168 0.000 2.633 281 S HA 0.462 4.941 4.470 0.015 0.000 0.257 281 S C 0.115 174.689 174.600 -0.043 0.000 1.265 281 S CA 0.309 58.590 58.200 0.135 0.000 0.980 281 S CB 1.221 64.596 63.200 0.292 0.000 1.017 281 S HN 0.199 nan 8.310 nan 0.000 0.577 282 D N 0.934 121.332 120.400 -0.003 0.000 2.631 282 D HA 0.356 5.005 4.640 0.015 0.000 0.227 282 D C -0.764 175.493 176.300 -0.070 0.000 1.146 282 D CA -0.649 53.291 54.000 -0.100 0.000 1.009 282 D CB -1.073 39.696 40.800 -0.052 0.000 1.057 282 D HN 0.421 nan 8.370 nan 0.000 0.509 283 F N -0.645 119.347 119.950 0.070 0.000 2.497 283 F HA 0.867 5.403 4.527 0.016 0.000 0.331 283 F C 0.792 176.654 175.800 0.104 0.000 1.060 283 F CA -1.266 56.708 58.000 -0.044 0.000 0.989 283 F CB 0.773 39.730 39.000 -0.072 0.000 1.245 283 F HN -0.003 nan 8.300 nan 0.000 0.486 284 G N -0.413 108.575 108.800 0.314 0.000 2.820 284 G HA2 0.534 4.503 3.960 0.015 0.000 0.291 284 G HA3 0.534 4.503 3.960 0.015 0.000 0.291 284 G C -2.242 172.896 174.900 0.396 0.000 1.323 284 G CA -1.795 43.480 45.100 0.292 0.000 1.055 284 G HN 0.467 nan 8.290 nan 0.000 0.520 285 P HA -0.062 nan 4.420 nan 0.000 0.218 285 P C 1.683 179.081 177.300 0.163 0.000 1.149 285 P CA 0.764 63.988 63.100 0.208 0.000 0.817 285 P CB 0.246 31.991 31.700 0.075 0.000 0.785 286 I N -1.343 119.308 120.570 0.134 0.000 2.439 286 I HA -0.162 4.017 4.170 0.015 0.000 0.251 286 I C 2.410 178.636 176.117 0.182 0.000 1.139 286 I CA 0.634 61.981 61.300 0.079 0.000 1.438 286 I CB -1.853 36.169 38.000 0.036 0.000 1.085 286 I HN -0.134 nan 8.210 nan 0.000 0.427 287 F N 2.132 122.133 119.950 0.085 0.000 2.039 287 F HA -0.339 4.198 4.527 0.015 0.000 0.296 287 F C 2.512 178.351 175.800 0.065 0.000 1.119 287 F CA 2.514 60.557 58.000 0.071 0.000 1.211 287 F CB -0.491 38.591 39.000 0.137 0.000 0.956 287 F HN 0.100 nan 8.300 nan 0.000 0.496 288 M N -0.725 118.922 119.600 0.077 0.000 2.509 288 M HA 0.071 4.560 4.480 0.015 0.000 0.250 288 M C 1.698 178.085 176.300 0.145 0.000 1.132 288 M CA 1.133 56.431 55.300 -0.002 0.000 1.080 288 M CB -0.674 31.998 32.600 0.120 0.000 1.408 288 M HN 0.055 nan 8.290 nan 0.000 0.484 289 T N 0.884 115.517 114.554 0.133 0.000 2.777 289 T HA -0.052 4.308 4.350 0.015 0.000 0.266 289 T C 1.733 176.500 174.700 0.112 0.000 1.040 289 T CA 1.467 63.640 62.100 0.121 0.000 1.141 289 T CB -0.147 68.675 68.868 -0.077 0.000 0.868 289 T HN 0.270 nan 8.240 nan 0.000 0.444 290 I N 1.913 122.502 120.570 0.032 0.000 2.142 290 I HA -0.089 4.090 4.170 0.015 0.000 0.240 290 I C -0.321 175.852 176.117 0.092 0.000 1.078 290 I CA 1.405 62.711 61.300 0.011 0.000 1.343 290 I CB -2.526 35.453 38.000 -0.035 0.000 1.046 290 I HN 0.232 nan 8.210 nan 0.000 0.405 291 P HA -0.020 nan 4.420 nan 0.000 0.220 291 P C 1.577 178.986 177.300 0.182 0.000 1.152 291 P CA 1.504 64.701 63.100 0.162 0.000 0.812 291 P CB 0.161 31.923 31.700 0.102 0.000 0.792 292 A N -0.206 122.756 122.820 0.237 0.000 1.877 292 A HA -0.153 4.177 4.320 0.015 0.000 0.216 292 A C 2.032 179.591 177.584 -0.041 0.000 1.186 292 A CA 1.400 53.512 52.037 0.125 0.000 0.620 292 A CB -1.733 17.439 19.000 0.286 0.000 0.822 292 A HN 0.057 nan 8.150 nan 0.000 0.443 293 F N -1.766 118.169 119.950 -0.025 0.000 2.293 293 F HA 0.039 4.575 4.527 0.015 0.000 0.297 293 F C 1.887 177.708 175.800 0.035 0.000 1.089 293 F CA 0.841 58.837 58.000 -0.008 0.000 1.377 293 F CB -0.457 38.505 39.000 -0.065 0.000 1.051 293 F HN 0.369 nan 8.300 nan 0.000 0.511 294 F N 0.929 120.888 119.950 0.014 0.000 2.186 294 F HA -0.048 4.488 4.527 0.015 0.000 0.299 294 F C 2.215 177.925 175.800 -0.150 0.000 1.090 294 F CA 1.106 59.083 58.000 -0.038 0.000 1.307 294 F CB -0.773 38.172 39.000 -0.091 0.000 1.019 294 F HN -0.104 nan 8.300 nan 0.000 0.489 295 A N 0.454 122.921 122.820 -0.589 0.000 2.070 295 A HA -0.172 4.157 4.320 0.015 0.000 0.220 295 A C 2.122 179.249 177.584 -0.761 0.000 1.159 295 A CA 1.380 52.786 52.037 -1.052 0.000 0.656 295 A CB -0.760 17.433 19.000 -1.345 0.000 0.800 295 A HN 0.501 nan 8.150 nan 0.000 0.453 296 K N 0.010 120.164 120.400 -0.410 0.000 2.515 296 K HA -0.066 4.263 4.320 0.015 0.000 0.196 296 K C 1.558 178.129 176.600 -0.049 0.000 1.038 296 K CA 1.307 57.501 56.287 -0.155 0.000 0.967 296 K CB -0.310 32.004 32.500 -0.309 0.000 0.780 296 K HN 0.717 nan 8.250 nan 0.000 0.483 297 T N -1.439 113.003 114.554 -0.186 0.000 3.163 297 T HA -0.079 4.280 4.350 0.015 0.000 0.260 297 T C 1.841 176.574 174.700 0.055 0.000 1.156 297 T CA 0.939 63.000 62.100 -0.066 0.000 1.072 297 T CB -0.216 68.581 68.868 -0.118 0.000 0.937 297 T HN 0.164 nan 8.240 nan 0.000 0.528 298 S N 1.408 117.120 115.700 0.019 0.000 2.469 298 S HA 0.158 4.637 4.470 0.015 0.000 0.238 298 S C 2.080 176.624 174.600 -0.092 0.000 0.998 298 S CA 0.402 58.681 58.200 0.133 0.000 0.957 298 S CB -0.576 62.792 63.200 0.279 0.000 0.764 298 S HN 0.690 nan 8.310 nan 0.000 0.514 299 A N 0.722 123.528 122.820 -0.024 0.000 2.251 299 A HA 0.492 4.822 4.320 0.015 0.000 0.209 299 A C 1.884 179.399 177.584 -0.116 0.000 1.187 299 A CA 0.586 52.563 52.037 -0.099 0.000 0.823 299 A CB -0.338 18.574 19.000 -0.146 0.000 0.846 299 A HN 1.167 nan 8.150 nan 0.000 0.486 300 V N -4.638 115.213 119.914 -0.104 0.000 3.294 300 V HA 0.088 4.217 4.120 0.015 0.000 0.255 300 V C 1.850 177.909 176.094 -0.059 0.000 1.528 300 V CA 0.708 62.969 62.300 -0.065 0.000 1.086 300 V CB -1.321 30.504 31.823 0.004 0.000 0.906 300 V HN 0.491 nan 8.190 nan 0.000 0.433 301 Y N 2.407 122.712 120.300 0.009 0.000 2.274 301 Y HA 0.084 4.643 4.550 0.015 0.000 0.290 301 Y C 1.902 177.827 175.900 0.041 0.000 1.145 301 Y CA 1.788 59.903 58.100 0.025 0.000 1.203 301 Y CB -1.651 36.818 38.460 0.015 0.000 0.984 301 Y HN 0.317 nan 8.280 nan 0.000 0.533 302 N N 1.701 120.075 118.700 -0.542 0.000 2.018 302 N HA -0.146 4.603 4.740 0.015 0.000 0.196 302 N C -0.939 174.545 175.510 -0.043 0.000 1.043 302 N CA 2.456 55.350 53.050 -0.260 0.000 0.856 302 N CB -1.115 37.156 38.487 -0.360 0.000 1.042 302 N HN 0.286 nan 8.380 nan 0.000 0.423 303 P HA -0.105 nan 4.420 nan 0.000 0.218 303 P C 1.111 178.501 177.300 0.151 0.000 1.148 303 P CA 0.821 63.973 63.100 0.086 0.000 0.822 303 P CB 0.128 31.863 31.700 0.058 0.000 0.784 304 V N -0.422 119.562 119.914 0.117 0.000 2.358 304 V HA -0.212 3.917 4.120 0.015 0.000 0.246 304 V C 2.301 178.483 176.094 0.147 0.000 1.047 304 V CA 1.577 63.953 62.300 0.127 0.000 1.035 304 V CB -1.045 30.853 31.823 0.124 0.000 0.658 304 V HN 0.079 nan 8.190 nan 0.000 0.452 305 I N -1.063 119.611 120.570 0.174 0.000 2.394 305 I HA -0.243 3.936 4.170 0.015 0.000 0.251 305 I C 2.450 178.684 176.117 0.194 0.000 1.136 305 I CA 1.703 63.107 61.300 0.173 0.000 1.425 305 I CB -0.439 37.680 38.000 0.198 0.000 1.079 305 I HN 0.350 nan 8.210 nan 0.000 0.425 306 Y N 1.846 122.158 120.300 0.020 0.000 2.163 306 Y HA -0.146 4.413 4.550 0.015 0.000 0.288 306 Y C 2.290 178.226 175.900 0.061 0.000 1.136 306 Y CA 1.356 59.441 58.100 -0.026 0.000 1.147 306 Y CB -0.354 38.008 38.460 -0.163 0.000 0.987 306 Y HN 0.022 nan 8.280 nan 0.000 0.509 307 I N -0.462 120.175 120.570 0.110 0.000 2.546 307 I HA -0.256 3.923 4.170 0.015 0.000 0.255 307 I C 1.675 177.818 176.117 0.044 0.000 1.163 307 I CA 0.720 62.062 61.300 0.071 0.000 1.457 307 I CB -0.281 37.790 38.000 0.118 0.000 1.092 307 I HN 0.189 nan 8.210 nan 0.000 0.434 308 M N -0.539 119.103 119.600 0.069 0.000 2.514 308 M HA 0.102 4.591 4.480 0.015 0.000 0.258 308 M C 1.523 177.856 176.300 0.055 0.000 1.119 308 M CA 1.203 56.536 55.300 0.055 0.000 1.111 308 M CB -0.484 32.155 32.600 0.065 0.000 1.390 308 M HN 0.221 nan 8.290 nan 0.000 0.475 309 M N -0.631 119.013 119.600 0.073 0.000 2.685 309 M HA 0.225 4.714 4.480 0.015 0.000 0.355 309 M C -0.101 176.242 176.300 0.071 0.000 1.197 309 M CA 0.061 55.407 55.300 0.076 0.000 0.947 309 M CB 0.381 33.041 32.600 0.099 0.000 1.346 309 M HN 0.102 nan 8.290 nan 0.000 0.516 310 N N 1.023 119.743 118.700 0.033 0.000 2.653 310 N HA 0.120 4.870 4.740 0.015 0.000 0.261 310 N C 0.154 175.660 175.510 -0.006 0.000 1.216 310 N CA 0.084 53.144 53.050 0.017 0.000 0.784 310 N CB 1.267 39.731 38.487 -0.037 0.000 1.327 310 N HN 0.004 nan 8.380 nan 0.000 0.539 311 K N 1.089 121.492 120.400 0.005 0.000 2.113 311 K HA -0.198 4.131 4.320 0.015 0.000 0.208 311 K C 1.836 178.421 176.600 -0.026 0.000 1.047 311 K CA 1.733 58.014 56.287 -0.010 0.000 0.928 311 K CB 0.188 32.689 32.500 0.001 0.000 0.716 311 K HN 0.546 nan 8.250 nan 0.000 0.446 312 Q N -1.204 118.592 119.800 -0.006 0.000 2.083 312 Q HA -0.148 4.202 4.340 0.015 0.000 0.198 312 Q C 1.896 177.864 176.000 -0.054 0.000 0.969 312 Q CA 1.408 57.204 55.803 -0.010 0.000 0.838 312 Q CB -0.173 28.585 28.738 0.033 0.000 0.900 312 Q HN 0.373 nan 8.270 nan 0.000 0.436 313 F N 1.107 120.919 119.950 -0.231 0.000 2.206 313 F HA -0.047 4.490 4.527 0.016 0.000 0.298 313 F C 2.418 178.030 175.800 -0.313 0.000 1.090 313 F CA 1.458 59.245 58.000 -0.355 0.000 1.323 313 F CB -0.131 38.434 39.000 -0.726 0.000 1.028 313 F HN -0.027 nan 8.300 nan 0.000 0.492 314 R N 0.366 120.721 120.500 -0.242 0.000 2.081 314 R HA -0.184 4.166 4.340 0.015 0.000 0.235 314 R C 2.145 178.291 176.300 -0.256 0.000 1.131 314 R CA 1.803 57.762 56.100 -0.235 0.000 0.960 314 R CB -0.468 29.772 30.300 -0.100 0.000 0.856 314 R HN 0.292 nan 8.270 nan 0.000 0.436 315 N N 0.052 118.632 118.700 -0.200 0.000 2.106 315 N HA -0.147 4.602 4.740 0.015 0.000 0.188 315 N C 1.785 177.170 175.510 -0.208 0.000 1.029 315 N CA 1.482 54.440 53.050 -0.153 0.000 0.848 315 N CB -0.295 38.138 38.487 -0.090 0.000 1.007 315 N HN 0.307 nan 8.380 nan 0.000 0.423 316 C N 1.096 120.197 119.300 -0.332 0.000 2.422 316 C HA -0.037 4.432 4.460 0.015 0.000 0.279 316 C C 2.805 177.445 174.990 -0.583 0.000 1.305 316 C CA 0.439 59.150 59.018 -0.511 0.000 1.757 316 C CB -0.906 26.327 27.740 -0.845 0.000 1.962 316 C HN 0.477 nan 8.230 nan 0.000 0.499 317 M N 0.242 119.462 119.600 -0.634 0.000 2.123 317 M HA -0.095 4.395 4.480 0.015 0.000 0.263 317 M C 2.107 178.257 176.300 -0.251 0.000 1.069 317 M CA 1.886 56.885 55.300 -0.501 0.000 1.133 317 M CB -0.226 32.029 32.600 -0.575 0.000 1.356 317 M HN 0.215 nan 8.290 nan 0.000 0.415 318 V N 0.494 120.285 119.914 -0.204 0.000 2.332 318 V HA -0.264 3.866 4.120 0.015 0.000 0.248 318 V C 2.317 178.365 176.094 -0.077 0.000 1.055 318 V CA 2.304 64.534 62.300 -0.116 0.000 1.038 318 V CB -1.331 30.436 31.823 -0.093 0.000 0.651 318 V HN 0.570 nan 8.190 nan 0.000 0.450 319 T N -0.302 114.212 114.554 -0.066 0.000 2.708 319 T HA -0.192 4.167 4.350 0.015 0.000 0.266 319 T C 1.984 176.700 174.700 0.027 0.000 1.037 319 T CA 2.171 64.272 62.100 0.001 0.000 1.146 319 T CB -0.348 68.561 68.868 0.069 0.000 0.865 319 T HN 0.589 nan 8.240 nan 0.000 0.435 320 T N 2.570 117.150 114.554 0.042 0.000 2.643 320 T HA 0.001 4.360 4.350 0.015 0.000 0.264 320 T C 2.016 176.716 174.700 -0.000 0.000 1.045 320 T CA 0.999 63.148 62.100 0.080 0.000 1.155 320 T CB -0.631 68.293 68.868 0.093 0.000 0.863 320 T HN 0.211 nan 8.240 nan 0.000 0.420 321 L N 0.734 121.927 121.223 -0.050 0.000 2.021 321 L HA -0.151 4.198 4.340 0.015 0.000 0.215 321 L C 2.170 179.015 176.870 -0.042 0.000 1.074 321 L CA 0.976 55.778 54.840 -0.062 0.000 0.760 321 L CB -0.742 41.273 42.059 -0.074 0.000 0.889 321 L HN 0.373 nan 8.230 nan 0.000 0.433 322 C N -0.588 118.693 119.300 -0.032 0.000 2.458 322 C HA 0.051 4.520 4.460 0.015 0.000 0.343 322 C C 2.073 177.055 174.990 -0.014 0.000 1.384 322 C CA -0.514 58.490 59.018 -0.023 0.000 1.555 322 C CB -2.511 25.217 27.740 -0.021 0.000 1.599 322 C HN 0.759 nan 8.230 nan 0.000 0.600 323 C N 0.330 119.621 119.300 -0.014 0.000 5.885 323 C HA -0.310 4.159 4.460 0.015 0.000 0.328 323 C C 2.570 177.562 174.990 0.003 0.000 2.433 323 C CA 1.540 60.555 59.018 -0.005 0.000 2.197 323 C CB -1.844 25.891 27.740 -0.009 0.000 3.236 323 C HN 0.720 nan 8.230 nan 0.000 0.260 324 G N -0.042 108.757 108.800 -0.002 0.000 2.713 324 G HA2 0.252 4.221 3.960 0.015 0.000 0.170 324 G HA3 0.252 4.221 3.960 0.015 0.000 0.170 324 G C 0.627 175.526 174.900 -0.001 0.000 1.724 324 G CA 1.648 46.747 45.100 -0.002 0.000 0.892 324 G HN 0.830 nan 8.290 nan 0.000 0.376 325 K N -1.331 119.066 120.400 -0.004 0.000 3.271 325 K HA 0.180 4.509 4.320 0.015 0.000 0.309 325 K C -0.338 176.259 176.600 -0.005 0.000 0.985 325 K CA 0.065 56.351 56.287 -0.001 0.000 1.306 325 K CB 0.084 32.581 32.500 -0.005 0.000 3.443 325 K HN 0.300 nan 8.250 nan 0.000 1.110 326 N N 1.894 120.591 118.700 -0.006 0.000 2.608 326 N HA -0.079 4.670 4.740 0.015 0.000 0.273 326 N C -2.319 173.184 175.510 -0.012 0.000 1.133 326 N CA 0.378 53.423 53.050 -0.008 0.000 0.726 326 N CB -0.103 38.378 38.487 -0.009 0.000 0.890 326 N HN 0.266 nan 8.380 nan 0.000 0.548 327 P HA -0.083 nan 4.420 nan 0.000 0.258 327 P C 1.324 178.611 177.300 -0.023 0.000 1.319 327 P CA -0.244 62.844 63.100 -0.020 0.000 0.785 327 P CB 0.086 31.776 31.700 -0.017 0.000 1.252 328 L N -1.104 120.108 121.223 -0.018 0.000 3.816 328 L HA -0.374 3.975 4.340 0.015 0.000 0.055 328 L C 1.964 178.824 176.870 -0.017 0.000 3.806 328 L CA 2.579 57.409 54.840 -0.016 0.000 1.272 328 L CB -2.798 39.251 42.059 -0.017 0.000 3.165 328 L HN 0.363 nan 8.230 nan 0.000 0.699 329 G N 0.058 108.846 108.800 -0.020 0.000 2.536 329 G HA2 -0.356 3.613 3.960 0.015 0.000 0.607 329 G HA3 -0.356 3.613 3.960 0.015 0.000 0.607 329 G C 0.407 175.299 174.900 -0.013 0.000 1.383 329 G CA 1.180 46.268 45.100 -0.019 0.000 0.926 329 G HN 0.676 nan 8.290 nan 0.000 0.515 330 D N 0.754 121.146 120.400 -0.013 0.000 2.469 330 D HA 0.280 4.929 4.640 0.015 0.000 0.213 330 D C 0.901 177.196 176.300 -0.008 0.000 1.135 330 D CA 0.545 54.541 54.000 -0.008 0.000 0.834 330 D CB 0.281 41.078 40.800 -0.005 0.000 1.009 330 D HN 0.531 nan 8.370 nan 0.000 0.507 331 D N 0.142 120.534 120.400 -0.013 0.000 3.635 331 D HA -0.202 4.447 4.640 0.015 0.000 0.258 331 D C 0.561 176.855 176.300 -0.009 0.000 1.899 331 D CA 0.650 54.643 54.000 -0.012 0.000 1.163 331 D CB -0.109 40.687 40.800 -0.006 0.000 0.848 331 D HN 0.071 nan 8.370 nan 0.000 1.044 332 E N 0.564 120.762 120.200 -0.004 0.000 2.498 332 E HA 0.344 4.704 4.350 0.015 0.000 0.203 332 E C 1.201 177.805 176.600 0.006 0.000 1.013 332 E CA 1.166 57.567 56.400 0.002 0.000 0.927 332 E CB 0.277 29.981 29.700 0.008 0.000 1.012 332 E HN 0.546 nan 8.360 nan 0.000 0.482 333 A N -0.223 122.599 122.820 0.004 0.000 4.320 333 A HA -0.266 4.063 4.320 0.015 0.000 0.253 333 A C 1.350 178.939 177.584 0.007 0.000 0.699 333 A CA 1.918 53.958 52.037 0.005 0.000 1.188 333 A CB -1.591 17.412 19.000 0.005 0.000 1.126 333 A HN 0.356 nan 8.150 nan 0.000 0.699 334 S N -0.918 114.788 115.700 0.010 0.000 2.505 334 S HA 0.607 5.087 4.470 0.015 0.000 0.273 334 S C 0.785 175.394 174.600 0.015 0.000 1.123 334 S CA 0.129 58.337 58.200 0.013 0.000 1.006 334 S CB 0.359 63.569 63.200 0.017 0.000 1.243 334 S HN 1.472 nan 8.310 nan 0.000 0.498 335 T N 1.516 116.082 114.554 0.020 0.000 2.848 335 T HA 0.274 4.633 4.350 0.015 0.000 0.340 335 T C 0.149 174.865 174.700 0.026 0.000 1.091 335 T CA -0.106 62.008 62.100 0.024 0.000 1.123 335 T CB -0.460 68.426 68.868 0.031 0.000 1.042 335 T HN 0.721 nan 8.240 nan 0.000 0.544 336 T N -1.806 112.766 114.554 0.030 0.000 2.716 336 T HA 0.789 5.149 4.350 0.015 0.000 0.286 336 T C -0.421 174.313 174.700 0.058 0.000 1.052 336 T CA -0.460 61.661 62.100 0.036 0.000 1.024 336 T CB 1.631 70.515 68.868 0.026 0.000 1.349 336 T HN 1.532 nan 8.240 nan 0.000 0.525 337 V N -0.747 119.225 119.914 0.096 0.000 3.174 337 V HA 0.701 4.830 4.120 0.015 0.000 0.280 337 V C -1.597 174.649 176.094 0.254 0.000 1.554 337 V CA 0.011 62.392 62.300 0.134 0.000 1.016 337 V CB 1.409 33.319 31.823 0.145 0.000 1.197 337 V HN 1.433 nan 8.190 nan 0.000 0.453 338 S N 3.998 119.688 115.700 -0.017 0.000 3.483 338 S HA 0.395 4.874 4.470 0.015 0.000 0.296 338 S C 0.160 174.532 174.600 -0.380 0.000 1.197 338 S CA -0.030 57.814 58.200 -0.593 0.000 1.357 338 S CB 1.086 64.010 63.200 -0.461 0.000 1.590 338 S HN 0.970 nan 8.310 nan 0.000 0.444 339 K N 0.129 120.316 120.400 -0.355 0.000 2.274 339 K HA 0.247 4.576 4.320 0.015 0.000 0.219 339 K C 1.699 178.230 176.600 -0.115 0.000 1.058 339 K CA 1.139 57.310 56.287 -0.194 0.000 0.920 339 K CB -0.162 32.231 32.500 -0.178 0.000 1.124 339 K HN 0.503 nan 8.250 nan 0.000 0.464 340 T N 0.702 115.195 114.554 -0.101 0.000 2.990 340 T HA 0.032 4.391 4.350 0.015 0.000 0.249 340 T C 0.961 175.629 174.700 -0.053 0.000 1.039 340 T CA 0.347 62.410 62.100 -0.062 0.000 1.036 340 T CB 0.088 68.928 68.868 -0.046 0.000 0.994 340 T HN 0.456 nan 8.240 nan 0.000 0.489 341 E N 0.713 120.875 120.200 -0.063 0.000 3.744 341 E HA -0.028 4.332 4.350 0.015 0.000 0.519 341 E C 0.895 177.476 176.600 -0.032 0.000 0.605 341 E CA 0.992 57.366 56.400 -0.043 0.000 3.302 341 E CB -0.798 28.877 29.700 -0.042 0.000 1.647 341 E HN 0.073 nan 8.360 nan 0.000 0.425 342 T N -0.492 114.047 114.554 -0.024 0.000 3.256 342 T HA 0.149 4.508 4.350 0.015 0.000 0.237 342 T C 0.463 175.157 174.700 -0.009 0.000 0.908 342 T CA 0.065 62.157 62.100 -0.013 0.000 0.966 342 T CB -0.668 68.198 68.868 -0.004 0.000 1.134 342 T HN 0.316 nan 8.240 nan 0.000 0.573 343 S N 1.800 117.487 115.700 -0.022 0.000 2.671 343 S HA 0.071 4.550 4.470 0.015 0.000 0.220 343 S C 1.057 175.652 174.600 -0.008 0.000 0.951 343 S CA -0.541 57.649 58.200 -0.016 0.000 0.932 343 S CB -0.149 63.025 63.200 -0.043 0.000 0.777 343 S HN 0.828 nan 8.310 nan 0.000 0.508 344 Q N 1.682 121.478 119.800 -0.008 0.000 2.388 344 Q HA 0.036 4.385 4.340 0.015 0.000 0.302 344 Q C -0.219 175.781 176.000 0.000 0.000 1.149 344 Q CA -0.022 55.778 55.803 -0.005 0.000 1.014 344 Q CB -0.265 28.470 28.738 -0.005 0.000 1.072 344 Q HN 0.115 nan 8.270 nan 0.000 0.395 345 V N 2.813 122.728 119.914 0.001 0.000 2.625 345 V HA 0.062 4.191 4.120 0.015 0.000 0.305 345 V C 0.814 176.910 176.094 0.004 0.000 1.055 345 V CA 1.206 63.509 62.300 0.004 0.000 1.209 345 V CB 0.190 32.015 31.823 0.002 0.000 0.877 345 V HN 0.902 nan 8.190 nan 0.000 0.489 346 A N 5.466 128.290 122.820 0.006 0.000 3.176 346 A HA 0.620 4.950 4.320 0.015 0.000 0.265 346 A C -1.266 176.321 177.584 0.005 0.000 0.936 346 A CA -0.705 51.335 52.037 0.005 0.000 1.033 346 A CB -0.227 18.776 19.000 0.006 0.000 1.158 346 A HN 0.792 nan 8.150 nan 0.000 0.485 347 P HA 0.582 nan 4.420 nan 0.000 0.239 347 P C 0.693 177.992 177.300 -0.001 0.000 1.215 347 P CA 0.725 63.826 63.100 0.001 0.000 0.654 347 P CB 0.300 31.999 31.700 -0.002 0.000 1.146 348 A N 0.000 122.818 122.820 -0.004 0.000 2.254 348 A HA 0.000 4.329 4.320 0.015 0.000 0.244 348 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 348 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486