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 1bu6_1_X DATA FIRST_RESID 3 DATA SEQUENCE KKYIVALDQG TTSSRAVVMD HDANIISVSQ REFEQIYPKP GWVEHDPMEI DATA SEQUENCE WATQSSTLVE VLTKADISSD QIAAIGITNQ RETTIVWEKE TGKPIYNAIV DATA SEQUENCE WQCRRTAEIC EHLKRDGLED YIRSNTGLVI DPYFSGTKVK WILDHVEGSR DATA SEQUENCE ERARRGELLF GTVDTWLIWK MTQGRVHVTD YTNASRTMLF NIHTLDWDDK DATA SEQUENCE MLEVLDIPRE MLPEVRRSSE VYGQTNIGGK GGTRIPISGI AGDQQAALFG DATA SEQUENCE QLCVKEGMAK NTYGTGCFML MNTGEKAVKS ENGLLTTIAC GPTGEVNYAL DATA SEQUENCE EGAVFMAGAS IQWLRDEMKL INDAYDSEYF ATKVQNTNGV YVVPAFTGLG DATA SEQUENCE APYWDPYARG AIFGLTRGVN ANHIIRATLE SIAYQTRDVL EAMQADSGIR DATA SEQUENCE LHALRVDGGA VANNFLMQFQ SDILGTRVER PEVREVTALG AAYLAGLAVG DATA SEQUENCE FWQNLDELQE KAVIEREFRP GIETTERNYR YAGWKKAVKR AMAWEEHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.532 176.600 -0.113 0.000 0.988 3 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 3 K CB 0.000 32.511 32.500 0.017 0.000 1.064 4 K N -0.135 120.000 120.400 -0.441 0.000 2.358 4 K HA 0.180 4.500 4.320 0.000 0.000 0.200 4 K C -0.136 176.088 176.600 -0.627 0.000 1.030 4 K CA 0.048 55.962 56.287 -0.621 0.000 1.097 4 K CB 0.515 32.563 32.500 -0.754 0.000 0.862 4 K HN 0.156 nan 8.250 nan 0.000 0.534 5 Y N 0.304 120.720 120.300 0.194 0.000 2.605 5 Y HA 0.550 5.100 4.550 0.000 0.000 0.343 5 Y C -0.231 175.512 175.900 -0.261 0.000 1.036 5 Y CA -1.617 56.504 58.100 0.035 0.000 1.065 5 Y CB 1.245 39.719 38.460 0.023 0.000 1.288 5 Y HN -0.219 nan 8.280 nan 0.000 0.481 6 I N 0.724 121.244 120.570 -0.084 0.000 2.785 6 I HA 0.677 4.847 4.170 0.000 0.000 0.302 6 I C -1.301 174.809 176.117 -0.012 0.000 1.069 6 I CA -0.965 60.218 61.300 -0.196 0.000 1.045 6 I CB 2.270 40.037 38.000 -0.388 0.000 1.236 6 I HN 0.300 nan 8.210 nan 0.000 0.429 7 V N 3.699 123.604 119.914 -0.014 0.000 2.531 7 V HA 0.803 4.923 4.120 0.000 0.000 0.301 7 V C -0.331 175.770 176.094 0.012 0.000 1.034 7 V CA -0.734 61.569 62.300 0.005 0.000 0.865 7 V CB 1.416 33.240 31.823 0.002 0.000 0.995 7 V HN 0.753 nan 8.190 nan 0.000 0.424 8 A N 4.817 127.645 122.820 0.014 0.000 2.330 8 A HA 0.923 5.243 4.320 0.000 0.000 0.327 8 A C -1.099 176.494 177.584 0.015 0.000 1.155 8 A CA -0.529 51.516 52.037 0.014 0.000 0.803 8 A CB 1.047 20.047 19.000 0.000 0.000 1.208 8 A HN 0.712 nan 8.150 nan 0.000 0.477 9 L N 2.153 123.389 121.223 0.021 0.000 2.282 9 L HA 0.431 4.771 4.340 0.000 0.000 0.288 9 L C -0.348 176.542 176.870 0.034 0.000 1.033 9 L CA 0.137 54.994 54.840 0.029 0.000 0.807 9 L CB 1.516 43.598 42.059 0.038 0.000 1.209 9 L HN 0.689 nan 8.230 nan 0.000 0.423 10 D N 2.631 123.057 120.400 0.042 0.000 2.438 10 D HA 0.096 4.736 4.640 0.000 0.000 0.257 10 D C -0.611 175.742 176.300 0.088 0.000 1.148 10 D CA -0.407 53.625 54.000 0.054 0.000 0.902 10 D CB 0.743 41.568 40.800 0.043 0.000 1.062 10 D HN 0.209 nan 8.370 nan 0.000 0.518 11 Q N 2.532 122.390 119.800 0.097 0.000 2.369 11 Q HA 0.422 4.762 4.340 0.000 0.000 0.247 11 Q C -0.025 176.092 176.000 0.195 0.000 1.083 11 Q CA -0.301 55.585 55.803 0.139 0.000 0.905 11 Q CB 0.800 29.603 28.738 0.108 0.000 1.305 11 Q HN 0.605 nan 8.270 nan 0.000 0.465 12 G N 1.757 110.716 108.800 0.265 0.000 2.531 12 G HA2 0.253 4.213 3.960 0.000 0.000 0.313 12 G HA3 0.253 4.213 3.960 0.000 0.000 0.313 12 G C 0.601 175.773 174.900 0.453 0.000 1.238 12 G CA -0.324 44.950 45.100 0.290 0.000 0.994 12 G HN 0.544 nan 8.290 nan 0.000 0.493 13 T N -0.533 114.281 114.554 0.432 0.000 3.007 13 T HA 0.017 4.367 4.350 0.000 0.000 0.270 13 T C 1.748 176.591 174.700 0.239 0.000 1.107 13 T CA 1.724 64.154 62.100 0.550 0.000 1.118 13 T CB 0.010 69.217 68.868 0.566 0.000 0.889 13 T HN 0.424 nan 8.240 nan 0.000 0.506 14 T N 0.486 115.008 114.554 -0.054 0.000 3.028 14 T HA 0.222 4.572 4.350 0.000 0.000 0.262 14 T C 0.350 174.620 174.700 -0.717 0.000 0.916 14 T CA -0.022 61.755 62.100 -0.537 0.000 0.873 14 T CB 0.566 69.345 68.868 -0.148 0.000 1.232 14 T HN 0.469 nan 8.240 nan 0.000 0.529 15 S N -0.005 115.589 115.700 -0.177 0.000 2.685 15 S HA 0.788 5.258 4.470 0.000 0.000 0.282 15 S C -1.186 173.658 174.600 0.407 0.000 1.159 15 S CA -0.697 57.551 58.200 0.080 0.000 0.833 15 S CB 2.213 65.437 63.200 0.039 0.000 1.151 15 S HN -0.056 nan 8.310 nan 0.000 0.485 16 S N 0.618 116.508 115.700 0.316 0.000 2.552 16 S HA 0.725 5.195 4.470 0.000 0.000 0.314 16 S C -0.687 173.982 174.600 0.115 0.000 1.099 16 S CA -0.755 57.571 58.200 0.209 0.000 1.070 16 S CB 1.049 64.329 63.200 0.133 0.000 0.998 16 S HN 0.606 nan 8.310 nan 0.000 0.474 17 R N 1.380 121.933 120.500 0.088 0.000 2.875 17 R HA 0.928 5.268 4.340 0.000 0.000 0.251 17 R C -0.739 175.581 176.300 0.034 0.000 1.123 17 R CA -0.819 55.313 56.100 0.054 0.000 1.064 17 R CB 0.873 31.203 30.300 0.050 0.000 1.205 17 R HN 0.679 nan 8.270 nan 0.000 0.503 18 A N 0.110 122.940 122.820 0.017 0.000 2.437 18 A HA 0.622 4.942 4.320 0.000 0.000 0.293 18 A C -1.502 176.082 177.584 0.001 0.000 1.038 18 A CA -0.609 51.431 52.037 0.006 0.000 0.708 18 A CB 1.327 20.322 19.000 -0.009 0.000 1.251 18 A HN 0.300 nan 8.150 nan 0.000 0.409 19 V N 2.141 122.056 119.914 0.003 0.000 2.656 19 V HA 0.637 4.757 4.120 0.000 0.000 0.307 19 V C -0.395 175.700 176.094 0.001 0.000 1.051 19 V CA -0.687 61.614 62.300 0.003 0.000 0.893 19 V CB 1.866 33.695 31.823 0.010 0.000 0.999 19 V HN 0.713 nan 8.190 nan 0.000 0.426 20 V N 5.179 125.088 119.914 -0.009 0.000 2.448 20 V HA 0.630 4.750 4.120 0.000 0.000 0.295 20 V C -0.171 175.946 176.094 0.038 0.000 1.025 20 V CA -0.287 62.002 62.300 -0.018 0.000 0.859 20 V CB 1.539 33.291 31.823 -0.119 0.000 0.988 20 V HN 0.886 nan 8.190 nan 0.000 0.431 21 M N 3.483 123.158 119.600 0.125 0.000 2.631 21 M HA 0.540 5.020 4.480 0.000 0.000 0.288 21 M C -1.026 175.515 176.300 0.401 0.000 1.260 21 M CA -0.529 54.913 55.300 0.237 0.000 0.842 21 M CB 2.724 35.490 32.600 0.276 0.000 1.743 21 M HN 0.911 nan 8.290 nan 0.000 0.461 22 D N -1.728 118.954 120.400 0.469 0.000 2.668 22 D HA 0.211 4.851 4.640 0.000 0.000 0.249 22 D C 0.615 177.302 176.300 0.645 0.000 1.150 22 D CA -0.151 54.187 54.000 0.563 0.000 1.090 22 D CB 0.077 41.153 40.800 0.460 0.000 1.244 22 D HN 0.649 nan 8.370 nan 0.000 0.636 23 H N -1.233 118.057 119.070 0.367 0.000 2.422 23 H HA -0.040 4.516 4.556 0.000 0.000 0.298 23 H C 0.358 175.971 175.328 0.475 0.000 1.098 23 H CA 2.105 58.254 56.048 0.169 0.000 1.315 23 H CB 0.057 29.708 29.762 -0.186 0.000 1.382 23 H HN 0.383 nan 8.280 nan 0.000 0.523 24 D N -0.804 119.840 120.400 0.407 0.000 2.350 24 D HA 0.263 4.903 4.640 0.000 0.000 0.213 24 D C 0.513 177.008 176.300 0.327 0.000 1.031 24 D CA 0.821 55.012 54.000 0.317 0.000 0.861 24 D CB 0.267 41.203 40.800 0.227 0.000 0.926 24 D HN 0.410 nan 8.370 nan 0.000 0.520 25 A N 0.529 123.632 122.820 0.472 0.000 2.876 25 A HA -0.207 4.113 4.320 0.000 0.000 0.287 25 A C -0.308 177.440 177.584 0.273 0.000 1.455 25 A CA -0.033 52.266 52.037 0.437 0.000 0.744 25 A CB -2.302 16.899 19.000 0.336 0.000 1.041 25 A HN 0.232 nan 8.150 nan 0.000 0.500 26 N N 0.344 119.201 118.700 0.261 0.000 2.456 26 N HA 0.606 5.346 4.740 0.000 0.000 0.288 26 N C 0.400 176.006 175.510 0.159 0.000 1.059 26 N CA -0.548 52.610 53.050 0.180 0.000 0.946 26 N CB 0.738 39.322 38.487 0.162 0.000 1.150 26 N HN 0.455 nan 8.380 nan 0.000 0.479 27 I N 2.557 123.194 120.570 0.110 0.000 2.696 27 I HA 0.042 4.212 4.170 0.000 0.000 0.284 27 I C 1.208 177.365 176.117 0.067 0.000 1.129 27 I CA 0.183 61.531 61.300 0.080 0.000 1.410 27 I CB 0.564 38.598 38.000 0.055 0.000 1.399 27 I HN 0.489 nan 8.210 nan 0.000 0.579 28 I N 1.821 122.414 120.570 0.038 0.000 4.624 28 I HA 0.156 4.326 4.170 0.000 0.000 0.327 28 I C 0.612 176.718 176.117 -0.019 0.000 1.295 28 I CA 0.501 61.808 61.300 0.011 0.000 1.267 28 I CB 0.734 38.717 38.000 -0.028 0.000 1.249 28 I HN 0.505 nan 8.210 nan 0.000 0.440 29 S N 0.333 116.020 115.700 -0.022 0.000 2.578 29 S HA 0.691 5.162 4.470 0.000 0.000 0.272 29 S C -1.266 173.323 174.600 -0.018 0.000 1.145 29 S CA -0.392 57.791 58.200 -0.029 0.000 0.835 29 S CB 2.342 65.506 63.200 -0.060 0.000 1.104 29 S HN -0.081 nan 8.310 nan 0.000 0.458 30 V N 1.219 121.125 119.914 -0.013 0.000 2.932 30 V HA 0.817 4.937 4.120 0.000 0.000 0.307 30 V C -0.493 175.597 176.094 -0.007 0.000 1.147 30 V CA -0.730 61.567 62.300 -0.005 0.000 0.951 30 V CB 1.733 33.560 31.823 0.006 0.000 1.031 30 V HN 0.730 nan 8.190 nan 0.000 0.426 31 S N 1.922 117.620 115.700 -0.003 0.000 2.599 31 S HA 0.783 5.253 4.470 0.000 0.000 0.287 31 S C -1.256 173.350 174.600 0.010 0.000 1.105 31 S CA -0.726 57.472 58.200 -0.003 0.000 0.899 31 S CB 2.205 65.397 63.200 -0.014 0.000 1.100 31 S HN 0.770 nan 8.310 nan 0.000 0.482 32 Q N 0.505 120.313 119.800 0.013 0.000 2.313 32 Q HA 0.614 4.954 4.340 0.000 0.000 0.260 32 Q C -1.153 174.864 176.000 0.028 0.000 0.972 32 Q CA -0.448 55.373 55.803 0.028 0.000 0.886 32 Q CB 2.100 30.852 28.738 0.023 0.000 1.373 32 Q HN 0.744 nan 8.270 nan 0.000 0.416 33 R N 1.974 122.506 120.500 0.052 0.000 2.515 33 R HA 0.396 4.736 4.340 0.000 0.000 0.291 33 R C -0.776 175.590 176.300 0.110 0.000 1.046 33 R CA -0.659 55.475 56.100 0.058 0.000 0.914 33 R CB 1.097 31.418 30.300 0.034 0.000 1.191 33 R HN 0.540 nan 8.270 nan 0.000 0.435 34 E N 1.854 122.079 120.200 0.042 0.000 2.373 34 E HA 0.552 4.902 4.350 0.000 0.000 0.263 34 E C -0.434 176.183 176.600 0.028 0.000 1.073 34 E CA -0.096 56.278 56.400 -0.044 0.000 0.894 34 E CB 0.915 30.561 29.700 -0.090 0.000 1.008 34 E HN 0.571 nan 8.360 nan 0.000 0.420 35 F N -2.134 117.767 119.950 -0.082 0.000 2.599 35 F HA 0.416 4.943 4.527 0.000 0.000 0.311 35 F C -0.007 175.704 175.800 -0.149 0.000 1.076 35 F CA -1.423 56.507 58.000 -0.117 0.000 0.937 35 F CB 0.766 39.680 39.000 -0.143 0.000 1.282 35 F HN 0.214 nan 8.300 nan 0.000 0.460 36 E N 1.694 121.865 120.200 -0.048 0.000 2.414 36 E HA 0.068 4.418 4.350 0.000 0.000 0.263 36 E C -0.811 175.696 176.600 -0.155 0.000 1.000 36 E CA -0.232 56.106 56.400 -0.103 0.000 0.914 36 E CB 0.680 30.361 29.700 -0.032 0.000 0.948 36 E HN 0.503 nan 8.360 nan 0.000 0.444 37 Q N 2.905 122.574 119.800 -0.219 0.000 2.222 37 Q HA 0.494 4.834 4.340 0.000 0.000 0.252 37 Q C -0.239 175.452 176.000 -0.515 0.000 0.926 37 Q CA -0.421 55.195 55.803 -0.313 0.000 0.899 37 Q CB 1.588 30.117 28.738 -0.348 0.000 1.250 37 Q HN 0.470 nan 8.270 nan 0.000 0.441 38 I N 1.806 122.047 120.570 -0.548 0.000 2.582 38 I HA 0.315 4.485 4.170 0.000 0.000 0.292 38 I C -1.229 174.619 176.117 -0.447 0.000 1.066 38 I CA -0.945 60.089 61.300 -0.442 0.000 1.053 38 I CB 1.606 39.524 38.000 -0.137 0.000 1.241 38 I HN 0.475 nan 8.210 nan 0.000 0.421 39 Y N 5.651 125.986 120.300 0.058 0.000 2.592 39 Y HA 0.286 4.836 4.550 0.000 0.000 0.354 39 Y C -1.726 174.185 175.900 0.019 0.000 1.063 39 Y CA -1.975 56.158 58.100 0.054 0.000 1.205 39 Y CB 0.028 38.510 38.460 0.037 0.000 1.106 39 Y HN 0.425 nan 8.280 nan 0.000 0.649 40 P HA -0.198 nan 4.420 nan 0.000 0.217 40 P C -0.283 176.958 177.300 -0.098 0.000 1.148 40 P CA 1.550 64.687 63.100 0.062 0.000 0.834 40 P CB 0.580 32.373 31.700 0.156 0.000 0.783 41 K N -2.356 117.920 120.400 -0.207 0.000 2.572 41 K HA 0.403 4.724 4.320 0.000 0.000 0.263 41 K C -3.403 172.975 176.600 -0.370 0.000 0.932 41 K CA -2.267 53.750 56.287 -0.450 0.000 0.838 41 K CB 1.337 33.368 32.500 -0.783 0.000 1.366 41 K HN -0.335 nan 8.250 nan 0.000 0.425 42 P HA 0.021 nan 4.420 nan 0.000 0.256 42 P C 0.549 177.826 177.300 -0.039 0.000 1.189 42 P CA 1.330 64.366 63.100 -0.107 0.000 0.808 42 P CB 0.269 31.927 31.700 -0.070 0.000 0.793 43 G N 1.434 110.275 108.800 0.069 0.000 2.336 43 G HA2 -0.140 3.820 3.960 0.000 0.000 0.194 43 G HA3 -0.140 3.820 3.960 0.000 0.000 0.194 43 G C -0.773 174.366 174.900 0.399 0.000 0.999 43 G CA -0.751 44.478 45.100 0.214 0.000 0.669 43 G HN 0.291 nan 8.290 nan 0.000 0.482 44 W N 0.927 122.200 121.300 -0.044 0.000 2.496 44 W HA 0.744 5.404 4.660 0.000 0.000 0.327 44 W C -0.056 176.499 176.519 0.060 0.000 1.086 44 W CA -1.498 55.818 57.345 -0.048 0.000 1.222 44 W CB 1.425 30.847 29.460 -0.063 0.000 1.304 44 W HN 0.268 nan 8.180 nan 0.000 0.547 45 V N 2.469 122.478 119.914 0.160 0.000 2.524 45 V HA 0.385 4.506 4.120 0.000 0.000 0.297 45 V C -0.322 175.717 176.094 -0.092 0.000 1.035 45 V CA -1.213 61.115 62.300 0.046 0.000 0.867 45 V CB 1.243 33.016 31.823 -0.082 0.000 1.004 45 V HN 0.501 nan 8.190 nan 0.000 0.426 46 E N 2.860 123.037 120.200 -0.038 0.000 2.281 46 E HA 0.736 5.086 4.350 0.000 0.000 0.262 46 E C -1.356 175.283 176.600 0.065 0.000 0.933 46 E CA -0.972 55.416 56.400 -0.020 0.000 0.809 46 E CB 2.464 32.194 29.700 0.051 0.000 1.242 46 E HN 0.691 nan 8.360 nan 0.000 0.418 47 H N -0.032 119.026 119.070 -0.020 0.000 2.949 47 H HA 0.294 4.850 4.556 0.000 0.000 0.356 47 H C -1.317 173.985 175.328 -0.045 0.000 1.212 47 H CA -1.025 55.035 56.048 0.019 0.000 1.136 47 H CB 1.633 31.449 29.762 0.090 0.000 1.869 47 H HN 0.389 nan 8.280 nan 0.000 0.556 48 D N 1.687 122.132 120.400 0.074 0.000 2.441 48 D HA 0.239 4.880 4.640 0.000 0.000 0.231 48 D C -1.884 174.368 176.300 -0.080 0.000 1.073 48 D CA -2.391 51.592 54.000 -0.027 0.000 0.850 48 D CB 1.597 42.392 40.800 -0.009 0.000 1.062 48 D HN 0.036 nan 8.370 nan 0.000 0.524 49 P HA -0.244 nan 4.420 nan 0.000 0.219 49 P C 1.760 179.152 177.300 0.154 0.000 1.158 49 P CA 1.483 64.339 63.100 -0.407 0.000 0.895 49 P CB 0.091 31.189 31.700 -1.003 0.000 0.792 50 M N -0.900 118.792 119.600 0.153 0.000 2.080 50 M HA -0.183 4.297 4.480 0.000 0.000 0.260 50 M C 2.168 178.578 176.300 0.182 0.000 1.068 50 M CA 1.730 57.197 55.300 0.278 0.000 1.109 50 M CB -1.892 30.815 32.600 0.180 0.000 1.342 50 M HN 0.087 nan 8.290 nan 0.000 0.405 51 E N 0.228 120.458 120.200 0.050 0.000 2.072 51 E HA -0.105 4.245 4.350 0.000 0.000 0.191 51 E C 2.126 178.651 176.600 -0.124 0.000 0.985 51 E CA 0.735 57.124 56.400 -0.018 0.000 0.801 51 E CB 0.046 29.740 29.700 -0.010 0.000 0.750 51 E HN 0.423 nan 8.360 nan 0.000 0.452 52 I N 0.479 120.912 120.570 -0.228 0.000 2.208 52 I HA -0.284 3.886 4.170 0.000 0.000 0.245 52 I C 2.339 178.471 176.117 0.025 0.000 1.097 52 I CA 1.180 62.258 61.300 -0.370 0.000 1.363 52 I CB -0.511 37.337 38.000 -0.253 0.000 1.051 52 I HN 0.467 nan 8.210 nan 0.000 0.413 53 W N 2.143 123.459 121.300 0.028 0.000 2.353 53 W HA -0.269 4.391 4.660 0.000 0.000 0.319 53 W C 2.675 179.163 176.519 -0.053 0.000 1.207 53 W CA 1.358 58.702 57.345 -0.001 0.000 1.291 53 W CB -0.106 29.371 29.460 0.028 0.000 1.159 53 W HN 0.119 nan 8.180 nan 0.000 0.478 54 A N 1.191 123.897 122.820 -0.189 0.000 1.884 54 A HA -0.370 3.950 4.320 0.000 0.000 0.219 54 A C 1.904 179.318 177.584 -0.284 0.000 1.197 54 A CA 3.770 55.602 52.037 -0.342 0.000 0.637 54 A CB -1.693 17.223 19.000 -0.139 0.000 0.827 54 A HN 0.533 nan 8.150 nan 0.000 0.450 55 T N -3.169 111.289 114.554 -0.160 0.000 2.821 55 T HA -0.163 4.187 4.350 0.000 0.000 0.267 55 T C 1.897 176.528 174.700 -0.116 0.000 1.046 55 T CA 1.659 63.699 62.100 -0.099 0.000 1.139 55 T CB -0.280 68.587 68.868 -0.002 0.000 0.871 55 T HN 0.405 nan 8.240 nan 0.000 0.454 56 Q N 1.523 121.244 119.800 -0.133 0.000 2.172 56 Q HA 0.026 4.366 4.340 0.000 0.000 0.200 56 Q C 2.376 178.269 176.000 -0.178 0.000 0.964 56 Q CA 1.560 57.313 55.803 -0.084 0.000 0.855 56 Q CB -0.537 28.219 28.738 0.030 0.000 0.918 56 Q HN 0.650 nan 8.270 nan 0.000 0.444 57 S N -0.307 115.148 115.700 -0.408 0.000 2.336 57 S HA -0.140 4.330 4.470 0.000 0.000 0.214 57 S C 2.021 176.461 174.600 -0.267 0.000 1.032 57 S CA 1.174 59.087 58.200 -0.478 0.000 1.001 57 S CB -0.778 61.917 63.200 -0.841 0.000 0.953 57 S HN 0.427 nan 8.310 nan 0.000 0.430 58 S N 1.941 117.488 115.700 -0.255 0.000 2.390 58 S HA -0.246 4.224 4.470 0.000 0.000 0.234 58 S C 2.401 176.937 174.600 -0.107 0.000 1.063 58 S CA 2.112 60.217 58.200 -0.158 0.000 1.108 58 S CB -1.408 61.711 63.200 -0.136 0.000 0.975 58 S HN 0.864 nan 8.310 nan 0.000 0.442 59 T N 1.644 116.144 114.554 -0.089 0.000 2.652 59 T HA -0.134 4.216 4.350 0.000 0.000 0.267 59 T C 1.784 176.451 174.700 -0.055 0.000 1.039 59 T CA 1.470 63.538 62.100 -0.053 0.000 1.153 59 T CB -0.815 68.039 68.868 -0.023 0.000 0.863 59 T HN 0.257 nan 8.240 nan 0.000 0.428 60 L N 1.611 122.794 121.223 -0.067 0.000 1.989 60 L HA 0.012 4.352 4.340 0.000 0.000 0.211 60 L C 2.592 179.427 176.870 -0.059 0.000 1.071 60 L CA 1.517 56.324 54.840 -0.054 0.000 0.749 60 L CB -1.080 40.946 42.059 -0.055 0.000 0.890 60 L HN 0.216 nan 8.230 nan 0.000 0.431 61 V N 0.488 120.355 119.914 -0.079 0.000 2.343 61 V HA -0.269 3.851 4.120 0.000 0.000 0.247 61 V C 2.699 178.758 176.094 -0.058 0.000 1.051 61 V CA 1.934 64.193 62.300 -0.068 0.000 1.036 61 V CB -0.877 30.895 31.823 -0.084 0.000 0.654 61 V HN 0.693 nan 8.190 nan 0.000 0.451 62 E N 0.218 120.383 120.200 -0.059 0.000 2.085 62 E HA -0.237 4.113 4.350 0.000 0.000 0.194 62 E C 2.227 178.801 176.600 -0.044 0.000 0.994 62 E CA 1.842 58.213 56.400 -0.048 0.000 0.801 62 E CB -0.138 29.536 29.700 -0.044 0.000 0.743 62 E HN 0.424 nan 8.360 nan 0.000 0.453 63 V N 0.562 120.449 119.914 -0.044 0.000 2.970 63 V HA -0.112 4.008 4.120 0.000 0.000 0.260 63 V C 1.930 177.988 176.094 -0.060 0.000 1.100 63 V CA 0.966 63.238 62.300 -0.047 0.000 1.122 63 V CB -0.103 31.696 31.823 -0.041 0.000 0.721 63 V HN 0.278 nan 8.190 nan 0.000 0.483 64 L N -1.023 120.166 121.223 -0.057 0.000 2.269 64 L HA 0.038 4.378 4.340 0.000 0.000 0.200 64 L C 2.580 179.420 176.870 -0.051 0.000 1.069 64 L CA 1.414 56.216 54.840 -0.064 0.000 0.804 64 L CB -0.616 41.412 42.059 -0.051 0.000 0.987 64 L HN 0.255 nan 8.230 nan 0.000 0.468 65 T N 0.342 114.871 114.554 -0.041 0.000 2.759 65 T HA -0.257 4.093 4.350 0.000 0.000 0.269 65 T C 1.855 176.536 174.700 -0.032 0.000 1.042 65 T CA 2.073 64.153 62.100 -0.033 0.000 1.140 65 T CB -0.019 68.829 68.868 -0.033 0.000 0.864 65 T HN 0.348 nan 8.240 nan 0.000 0.455 66 K N 0.209 120.587 120.400 -0.037 0.000 2.103 66 K HA 0.223 4.543 4.320 0.000 0.000 0.204 66 K C 2.061 178.640 176.600 -0.036 0.000 1.052 66 K CA 1.218 57.486 56.287 -0.033 0.000 0.945 66 K CB -0.256 32.225 32.500 -0.032 0.000 0.722 66 K HN 0.236 nan 8.250 nan 0.000 0.443 67 A N 1.155 123.944 122.820 -0.051 0.000 2.275 67 A HA 0.070 4.390 4.320 0.000 0.000 0.212 67 A C -0.320 177.233 177.584 -0.051 0.000 1.201 67 A CA 0.374 52.374 52.037 -0.061 0.000 0.843 67 A CB -0.274 18.663 19.000 -0.105 0.000 0.873 67 A HN 0.548 nan 8.150 nan 0.000 0.492 68 D N -0.677 119.701 120.400 -0.036 0.000 3.133 68 D HA -0.139 4.501 4.640 0.000 0.000 0.239 68 D C -0.692 175.600 176.300 -0.013 0.000 1.136 68 D CA 0.899 54.889 54.000 -0.018 0.000 0.898 68 D CB -1.347 39.450 40.800 -0.004 0.000 0.959 68 D HN 0.487 nan 8.370 nan 0.000 0.415 69 I N 0.732 121.287 120.570 -0.024 0.000 2.619 69 I HA 0.348 4.518 4.170 0.000 0.000 0.292 69 I C 0.224 176.349 176.117 0.013 0.000 1.100 69 I CA -0.708 60.587 61.300 -0.007 0.000 1.043 69 I CB 2.109 40.049 38.000 -0.101 0.000 1.239 69 I HN 0.165 nan 8.210 nan 0.000 0.420 70 S N 2.055 117.785 115.700 0.051 0.000 2.607 70 S HA 0.388 4.858 4.470 0.000 0.000 0.303 70 S C 0.936 175.570 174.600 0.057 0.000 1.086 70 S CA -0.399 57.825 58.200 0.040 0.000 0.995 70 S CB 1.741 64.963 63.200 0.036 0.000 1.084 70 S HN 0.689 nan 8.310 nan 0.000 0.507 71 S N 1.642 117.364 115.700 0.037 0.000 2.408 71 S HA -0.306 4.164 4.470 0.000 0.000 0.241 71 S C 1.358 175.989 174.600 0.051 0.000 1.080 71 S CA 1.958 60.181 58.200 0.037 0.000 1.109 71 S CB -1.199 62.013 63.200 0.021 0.000 0.966 71 S HN 0.938 nan 8.310 nan 0.000 0.449 72 D N 1.532 121.961 120.400 0.047 0.000 2.354 72 D HA -0.184 4.456 4.640 0.000 0.000 0.216 72 D C 1.329 177.666 176.300 0.061 0.000 0.970 72 D CA 0.998 55.024 54.000 0.044 0.000 0.905 72 D CB -0.432 40.386 40.800 0.031 0.000 0.903 72 D HN 0.596 nan 8.370 nan 0.000 0.508 73 Q N -0.052 119.816 119.800 0.113 0.000 2.319 73 Q HA 0.166 4.507 4.340 0.000 0.000 0.209 73 Q C 0.189 176.288 176.000 0.165 0.000 0.884 73 Q CA -0.031 55.858 55.803 0.145 0.000 0.938 73 Q CB 0.677 29.538 28.738 0.205 0.000 1.098 73 Q HN 0.244 nan 8.270 nan 0.000 0.517 74 I N 1.410 122.065 120.570 0.142 0.000 2.329 74 I HA 0.178 4.348 4.170 0.000 0.000 0.295 74 I C 1.132 177.270 176.117 0.036 0.000 1.109 74 I CA -0.334 61.029 61.300 0.104 0.000 1.297 74 I CB -0.281 37.763 38.000 0.074 0.000 1.433 74 I HN 0.069 nan 8.210 nan 0.000 0.509 75 A N 5.342 128.164 122.820 0.004 0.000 1.908 75 A HA 0.232 4.552 4.320 0.000 0.000 0.218 75 A C 1.209 178.769 177.584 -0.041 0.000 1.181 75 A CA 1.830 53.864 52.037 -0.006 0.000 0.627 75 A CB 0.031 19.051 19.000 0.034 0.000 0.818 75 A HN 0.859 nan 8.150 nan 0.000 0.445 76 A N -2.550 120.216 122.820 -0.090 0.000 2.506 76 A HA 0.690 5.010 4.320 0.000 0.000 0.305 76 A C -1.456 176.111 177.584 -0.029 0.000 1.166 76 A CA -0.437 51.575 52.037 -0.042 0.000 0.638 76 A CB 0.332 19.317 19.000 -0.024 0.000 1.336 76 A HN 0.344 nan 8.150 nan 0.000 0.493 77 I N 0.519 121.095 120.570 0.010 0.000 2.512 77 I HA 0.540 4.710 4.170 0.000 0.000 0.287 77 I C 0.462 176.612 176.117 0.055 0.000 1.069 77 I CA -0.448 60.869 61.300 0.028 0.000 1.056 77 I CB 2.145 40.167 38.000 0.038 0.000 1.229 77 I HN 0.862 nan 8.210 nan 0.000 0.429 78 G N 6.707 115.536 108.800 0.049 0.000 2.437 78 G HA2 0.805 4.766 3.960 0.000 0.000 0.319 78 G HA3 0.805 4.766 3.960 0.000 0.000 0.319 78 G C -0.816 174.107 174.900 0.038 0.000 1.158 78 G CA -0.431 44.704 45.100 0.059 0.000 0.899 78 G HN 0.454 nan 8.290 nan 0.000 0.502 79 I N 0.768 121.353 120.570 0.026 0.000 2.569 79 I HA 0.367 4.537 4.170 0.000 0.000 0.290 79 I C -0.475 175.636 176.117 -0.009 0.000 1.088 79 I CA -0.620 60.684 61.300 0.007 0.000 1.047 79 I CB 2.668 40.663 38.000 -0.009 0.000 1.237 79 I HN 0.537 nan 8.210 nan 0.000 0.421 80 T N 3.117 117.671 114.554 -0.000 0.000 2.907 80 T HA 0.680 5.030 4.350 0.000 0.000 0.292 80 T C -0.805 173.901 174.700 0.010 0.000 1.043 80 T CA -1.034 61.061 62.100 -0.008 0.000 1.003 80 T CB 2.249 71.112 68.868 -0.009 0.000 1.084 80 T HN 0.793 nan 8.240 nan 0.000 0.483 81 N N -0.273 118.425 118.700 -0.004 0.000 2.823 81 N HA 0.385 5.125 4.740 0.000 0.000 0.251 81 N C -1.500 174.008 175.510 -0.004 0.000 1.392 81 N CA -1.399 51.666 53.050 0.025 0.000 0.864 81 N CB 1.011 39.517 38.487 0.032 0.000 1.481 81 N HN 0.708 nan 8.380 nan 0.000 0.508 82 Q N -0.136 119.702 119.800 0.063 0.000 2.311 82 Q HA 0.306 4.646 4.340 0.000 0.000 0.272 82 Q C 0.284 176.276 176.000 -0.014 0.000 1.012 82 Q CA -0.443 55.392 55.803 0.052 0.000 0.891 82 Q CB 1.397 30.331 28.738 0.327 0.000 1.201 82 Q HN 0.529 nan 8.270 nan 0.000 0.391 83 R N 1.199 121.574 120.500 -0.209 0.000 2.120 83 R HA -0.143 4.197 4.340 0.000 0.000 0.234 83 R C 0.818 177.070 176.300 -0.080 0.000 1.123 83 R CA 1.750 57.729 56.100 -0.201 0.000 0.975 83 R CB 0.288 30.412 30.300 -0.293 0.000 0.866 83 R HN 0.845 nan 8.270 nan 0.000 0.446 84 E N -1.800 118.425 120.200 0.042 0.000 2.702 84 E HA 0.072 4.422 4.350 0.000 0.000 0.225 84 E C -0.456 176.244 176.600 0.167 0.000 0.942 84 E CA -0.093 56.364 56.400 0.094 0.000 1.210 84 E CB 0.237 29.939 29.700 0.003 0.000 1.143 84 E HN -0.098 nan 8.360 nan 0.000 0.544 85 T N 2.513 117.195 114.554 0.214 0.000 2.905 85 T HA 0.141 4.491 4.350 0.000 0.000 0.299 85 T C 0.037 174.797 174.700 0.100 0.000 1.024 85 T CA 0.808 62.996 62.100 0.147 0.000 1.151 85 T CB 0.696 69.665 68.868 0.167 0.000 0.987 85 T HN 0.004 nan 8.240 nan 0.000 0.535 86 T N 4.331 118.945 114.554 0.100 0.000 2.859 86 T HA 0.699 5.049 4.350 0.000 0.000 0.281 86 T C 0.016 174.763 174.700 0.079 0.000 1.005 86 T CA -0.614 61.582 62.100 0.160 0.000 1.025 86 T CB 0.595 69.618 68.868 0.260 0.000 0.977 86 T HN 0.464 nan 8.240 nan 0.000 0.458 87 I N 1.465 122.073 120.570 0.062 0.000 2.722 87 I HA 0.593 4.763 4.170 0.000 0.000 0.295 87 I C -1.207 175.086 176.117 0.292 0.000 1.161 87 I CA -1.287 60.053 61.300 0.066 0.000 1.032 87 I CB 2.377 40.234 38.000 -0.240 0.000 1.244 87 I HN 0.246 nan 8.210 nan 0.000 0.421 88 V N 4.074 124.176 119.914 0.313 0.000 2.577 88 V HA 0.579 4.699 4.120 0.000 0.000 0.303 88 V C -1.326 174.957 176.094 0.316 0.000 1.042 88 V CA -0.422 62.021 62.300 0.239 0.000 0.872 88 V CB 1.566 33.486 31.823 0.162 0.000 0.998 88 V HN 0.916 nan 8.190 nan 0.000 0.423 89 W N 1.782 123.010 121.300 -0.119 0.000 3.167 89 W HA 0.697 5.357 4.660 0.000 0.000 0.324 89 W C -0.619 175.835 176.519 -0.109 0.000 1.230 89 W CA -0.904 56.377 57.345 -0.108 0.000 1.184 89 W CB 0.841 30.223 29.460 -0.130 0.000 1.414 89 W HN 0.479 nan 8.180 nan 0.000 0.551 90 E N 3.021 123.326 120.200 0.174 0.000 2.498 90 E HA -0.100 4.250 4.350 0.000 0.000 0.252 90 E C 1.116 177.794 176.600 0.129 0.000 1.025 90 E CA 0.075 56.524 56.400 0.082 0.000 0.938 90 E CB 1.380 31.161 29.700 0.134 0.000 0.947 90 E HN 0.568 nan 8.360 nan 0.000 0.478 91 K N 3.557 123.934 120.400 -0.038 0.000 2.044 91 K HA -0.288 4.033 4.320 0.000 0.000 0.210 91 K C 1.620 178.368 176.600 0.246 0.000 1.049 91 K CA 1.775 58.089 56.287 0.044 0.000 0.927 91 K CB 0.105 32.585 32.500 -0.034 0.000 0.713 91 K HN 0.323 nan 8.250 nan 0.000 0.443 92 E N 0.014 120.305 120.200 0.151 0.000 2.026 92 E HA -0.196 4.154 4.350 0.000 0.000 0.206 92 E C 1.923 178.639 176.600 0.192 0.000 1.028 92 E CA 2.837 59.323 56.400 0.145 0.000 0.845 92 E CB -0.429 29.326 29.700 0.092 0.000 0.772 92 E HN 0.575 nan 8.360 nan 0.000 0.462 93 T N -3.766 110.904 114.554 0.194 0.000 2.942 93 T HA 0.138 4.488 4.350 0.000 0.000 0.265 93 T C 1.598 176.470 174.700 0.286 0.000 1.062 93 T CA 0.908 63.126 62.100 0.197 0.000 1.139 93 T CB -0.208 68.757 68.868 0.160 0.000 0.883 93 T HN 0.466 nan 8.240 nan 0.000 0.468 94 G N 2.192 111.248 108.800 0.426 0.000 2.137 94 G HA2 -0.265 3.695 3.960 0.000 0.000 0.237 94 G HA3 -0.265 3.695 3.960 0.000 0.000 0.237 94 G C -0.129 174.947 174.900 0.293 0.000 1.002 94 G CA 0.324 45.732 45.100 0.513 0.000 0.702 94 G HN 1.027 nan 8.290 nan 0.000 0.515 95 K N -0.068 120.498 120.400 0.277 0.000 2.182 95 K HA 0.785 5.105 4.320 0.000 0.000 0.262 95 K C -3.028 173.708 176.600 0.227 0.000 0.957 95 K CA -2.384 54.025 56.287 0.203 0.000 0.842 95 K CB 2.948 35.540 32.500 0.153 0.000 1.099 95 K HN 0.038 nan 8.250 nan 0.000 0.438 96 P HA 0.188 nan 4.420 nan 0.000 0.284 96 P C 0.021 177.401 177.300 0.134 0.000 1.258 96 P CA -0.770 62.416 63.100 0.143 0.000 0.824 96 P CB 0.621 32.298 31.700 -0.038 0.000 1.038 97 I N -2.010 118.660 120.570 0.166 0.000 3.883 97 I HA 0.442 4.612 4.170 0.000 0.000 0.326 97 I C -0.219 176.055 176.117 0.261 0.000 1.283 97 I CA 0.110 61.511 61.300 0.167 0.000 1.161 97 I CB -0.397 37.682 38.000 0.133 0.000 1.012 97 I HN 0.156 nan 8.210 nan 0.000 0.421 98 Y N -0.312 120.025 120.300 0.061 0.000 2.810 98 Y HA 0.345 4.895 4.550 0.000 0.000 0.355 98 Y C -0.709 175.202 175.900 0.018 0.000 1.211 98 Y CA -1.122 57.020 58.100 0.070 0.000 1.112 98 Y CB 0.733 39.268 38.460 0.125 0.000 1.383 98 Y HN -0.085 nan 8.280 nan 0.000 0.458 99 N N 1.108 119.659 118.700 -0.249 0.000 2.294 99 N HA 0.522 5.262 4.740 0.000 0.000 0.248 99 N C -0.749 174.818 175.510 0.095 0.000 1.300 99 N CA 0.496 53.494 53.050 -0.086 0.000 0.925 99 N CB 0.583 38.979 38.487 -0.152 0.000 1.188 99 N HN 0.701 nan 8.380 nan 0.000 0.512 100 A N 0.582 123.392 122.820 -0.016 0.000 2.363 100 A HA 0.387 4.707 4.320 0.000 0.000 0.270 100 A C 0.280 177.863 177.584 -0.002 0.000 1.121 100 A CA -0.352 51.672 52.037 -0.022 0.000 0.800 100 A CB -0.184 18.769 19.000 -0.078 0.000 1.052 100 A HN 0.557 nan 8.150 nan 0.000 0.493 101 I N 3.982 124.547 120.570 -0.010 0.000 2.297 101 I HA 0.143 4.313 4.170 0.000 0.000 0.291 101 I C -0.046 175.991 176.117 -0.134 0.000 1.033 101 I CA -0.481 60.760 61.300 -0.097 0.000 1.253 101 I CB 0.967 38.884 38.000 -0.138 0.000 1.396 101 I HN 0.337 nan 8.210 nan 0.000 0.476 102 V N 6.438 126.198 119.914 -0.256 0.000 3.096 102 V HA -0.079 4.041 4.120 0.000 0.000 0.306 102 V C 1.350 177.290 176.094 -0.257 0.000 1.088 102 V CA -0.217 61.868 62.300 -0.358 0.000 1.129 102 V CB 0.593 32.004 31.823 -0.686 0.000 1.014 102 V HN 0.899 nan 8.190 nan 0.000 0.486 103 W N 0.992 122.236 121.300 -0.094 0.000 2.421 103 W HA -0.110 4.550 4.660 0.000 0.000 0.270 103 W C 1.359 177.808 176.519 -0.117 0.000 1.233 103 W CA 0.760 58.087 57.345 -0.030 0.000 1.226 103 W CB -0.650 28.871 29.460 0.101 0.000 1.121 103 W HN 0.628 nan 8.180 nan 0.000 0.579 104 Q N 0.525 119.876 119.800 -0.749 0.000 2.331 104 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 104 Q C 1.266 176.969 176.000 -0.494 0.000 0.944 104 Q CA 0.446 55.758 55.803 -0.819 0.000 0.892 104 Q CB 0.065 28.202 28.738 -1.002 0.000 0.983 104 Q HN 0.116 nan 8.270 nan 0.000 0.482 105 C N 1.713 120.781 119.300 -0.387 0.000 2.563 105 C HA -0.038 4.423 4.460 0.000 0.000 0.411 105 C C 1.577 176.380 174.990 -0.311 0.000 1.386 105 C CA -0.073 58.761 59.018 -0.305 0.000 1.703 105 C CB 0.003 27.527 27.740 -0.359 0.000 2.596 105 C HN 0.416 nan 8.230 nan 0.000 0.605 106 R N 3.359 123.698 120.500 -0.269 0.000 2.237 106 R HA 0.035 4.375 4.340 0.000 0.000 0.195 106 R C 2.366 178.464 176.300 -0.337 0.000 0.956 106 R CA 0.405 56.367 56.100 -0.229 0.000 1.029 106 R CB -0.653 29.584 30.300 -0.106 0.000 0.972 106 R HN 0.884 nan 8.270 nan 0.000 0.493 107 R N 1.771 121.900 120.500 -0.619 0.000 2.414 107 R HA -0.200 4.141 4.340 0.000 0.000 0.272 107 R C 0.306 176.259 176.300 -0.580 0.000 1.208 107 R CA 2.152 57.696 56.100 -0.926 0.000 1.052 107 R CB -0.650 28.346 30.300 -2.174 0.000 0.867 107 R HN 0.216 nan 8.270 nan 0.000 0.506 108 T N -3.880 110.445 114.554 -0.382 0.000 3.176 108 T HA 0.530 4.881 4.350 0.000 0.000 0.263 108 T C 1.566 176.214 174.700 -0.087 0.000 1.021 108 T CA 0.149 62.149 62.100 -0.165 0.000 0.905 108 T CB 0.856 69.653 68.868 -0.119 0.000 1.057 108 T HN 0.316 nan 8.240 nan 0.000 0.558 109 A N 2.514 125.259 122.820 -0.125 0.000 1.881 109 A HA -0.270 4.050 4.320 0.000 0.000 0.219 109 A C 2.259 179.830 177.584 -0.022 0.000 1.215 109 A CA 2.260 54.220 52.037 -0.129 0.000 0.648 109 A CB -0.978 17.911 19.000 -0.184 0.000 0.832 109 A HN 0.644 nan 8.150 nan 0.000 0.455 110 E N -0.720 119.482 120.200 0.004 0.000 2.023 110 E HA -0.224 4.126 4.350 0.000 0.000 0.196 110 E C 1.877 178.371 176.600 -0.177 0.000 1.003 110 E CA 1.637 58.015 56.400 -0.038 0.000 0.809 110 E CB -0.290 29.377 29.700 -0.055 0.000 0.755 110 E HN 0.525 nan 8.360 nan 0.000 0.449 111 I N 1.182 121.668 120.570 -0.139 0.000 2.143 111 I HA -0.428 3.742 4.170 0.000 0.000 0.245 111 I C 2.629 178.737 176.117 -0.016 0.000 1.068 111 I CA 1.292 62.531 61.300 -0.102 0.000 1.326 111 I CB -0.919 37.089 38.000 0.014 0.000 1.028 111 I HN 0.350 nan 8.210 nan 0.000 0.412 112 C N -0.065 119.246 119.300 0.019 0.000 2.413 112 C HA -0.127 4.333 4.460 0.000 0.000 0.277 112 C C 2.645 177.700 174.990 0.108 0.000 1.265 112 C CA 0.372 59.433 59.018 0.071 0.000 1.752 112 C CB -1.127 26.662 27.740 0.081 0.000 1.998 112 C HN 0.490 nan 8.230 nan 0.000 0.489 113 E N 0.655 120.923 120.200 0.112 0.000 2.085 113 E HA -0.170 4.180 4.350 0.000 0.000 0.194 113 E C 1.753 178.549 176.600 0.326 0.000 0.994 113 E CA 1.393 57.917 56.400 0.207 0.000 0.801 113 E CB -0.668 29.171 29.700 0.233 0.000 0.743 113 E HN 0.774 nan 8.360 nan 0.000 0.453 114 H N 0.276 119.395 119.070 0.082 0.000 2.321 114 H HA -0.028 4.528 4.556 0.000 0.000 0.300 114 H C 2.404 177.764 175.328 0.053 0.000 1.087 114 H CA 0.847 56.933 56.048 0.063 0.000 1.319 114 H CB -0.017 29.779 29.762 0.057 0.000 1.379 114 H HN 0.069 nan 8.280 nan 0.000 0.501 115 L N 1.045 122.383 121.223 0.193 0.000 2.013 115 L HA -0.238 4.102 4.340 0.000 0.000 0.212 115 L C 2.418 179.349 176.870 0.101 0.000 1.073 115 L CA 1.484 56.395 54.840 0.119 0.000 0.753 115 L CB -0.513 41.607 42.059 0.103 0.000 0.890 115 L HN 0.328 nan 8.230 nan 0.000 0.432 116 K N 0.190 120.659 120.400 0.115 0.000 2.026 116 K HA -0.217 4.103 4.320 0.000 0.000 0.208 116 K C 2.197 178.848 176.600 0.084 0.000 1.048 116 K CA 1.329 57.676 56.287 0.100 0.000 0.929 116 K CB -0.303 32.265 32.500 0.114 0.000 0.713 116 K HN 0.156 nan 8.250 nan 0.000 0.439 117 R N 1.358 121.915 120.500 0.094 0.000 2.249 117 R HA -0.113 4.227 4.340 0.000 0.000 0.230 117 R C 0.907 177.227 176.300 0.033 0.000 1.121 117 R CA 1.280 57.416 56.100 0.061 0.000 0.997 117 R CB 0.104 30.436 30.300 0.055 0.000 0.867 117 R HN 0.141 nan 8.270 nan 0.000 0.465 118 D N -1.022 119.402 120.400 0.041 0.000 2.388 118 D HA 0.119 4.759 4.640 0.000 0.000 0.221 118 D C 0.269 176.581 176.300 0.020 0.000 1.133 118 D CA 0.675 54.688 54.000 0.021 0.000 0.831 118 D CB 0.777 41.587 40.800 0.017 0.000 0.962 118 D HN 0.473 nan 8.370 nan 0.000 0.502 119 G N 1.364 110.184 108.800 0.034 0.000 2.179 119 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 119 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 119 G C 1.022 175.951 174.900 0.049 0.000 1.010 119 G CA 0.196 45.318 45.100 0.036 0.000 0.736 119 G HN 0.392 nan 8.290 nan 0.000 0.513 120 L N -0.049 121.208 121.223 0.056 0.000 2.418 120 L HA 0.159 4.499 4.340 0.000 0.000 0.218 120 L C 2.518 179.460 176.870 0.120 0.000 1.125 120 L CA 1.178 56.069 54.840 0.085 0.000 0.835 120 L CB -0.111 41.987 42.059 0.065 0.000 0.953 120 L HN 0.427 nan 8.230 nan 0.000 0.454 121 E N 0.640 120.890 120.200 0.083 0.000 2.068 121 E HA -0.354 3.996 4.350 0.000 0.000 0.207 121 E C 1.542 178.173 176.600 0.052 0.000 1.032 121 E CA 2.364 58.800 56.400 0.060 0.000 0.839 121 E CB 0.030 29.759 29.700 0.049 0.000 0.758 121 E HN 0.482 nan 8.360 nan 0.000 0.457 122 D N -1.119 119.318 120.400 0.063 0.000 2.117 122 D HA -0.162 4.478 4.640 0.000 0.000 0.198 122 D C 1.975 178.292 176.300 0.029 0.000 0.982 122 D CA 1.086 55.109 54.000 0.038 0.000 0.828 122 D CB -0.383 40.438 40.800 0.035 0.000 0.967 122 D HN 0.278 nan 8.370 nan 0.000 0.464 123 Y N 1.049 121.343 120.300 -0.011 0.000 2.097 123 Y HA -0.188 4.362 4.550 0.000 0.000 0.282 123 Y C 2.127 178.020 175.900 -0.012 0.000 1.152 123 Y CA 1.747 59.841 58.100 -0.011 0.000 1.136 123 Y CB -0.311 38.145 38.460 -0.006 0.000 0.975 123 Y HN -0.001 nan 8.280 nan 0.000 0.498 124 I N 0.260 120.901 120.570 0.118 0.000 2.127 124 I HA -0.348 3.822 4.170 0.000 0.000 0.241 124 I C 2.637 178.694 176.117 -0.101 0.000 1.075 124 I CA 2.108 63.425 61.300 0.029 0.000 1.334 124 I CB -0.736 37.310 38.000 0.077 0.000 1.040 124 I HN 0.246 nan 8.210 nan 0.000 0.405 125 R N 0.847 121.299 120.500 -0.081 0.000 2.096 125 R HA -0.141 4.199 4.340 0.000 0.000 0.235 125 R C 2.405 178.644 176.300 -0.101 0.000 1.127 125 R CA 1.847 57.888 56.100 -0.098 0.000 0.968 125 R CB -0.128 30.131 30.300 -0.068 0.000 0.861 125 R HN 0.138 nan 8.270 nan 0.000 0.440 126 S N -0.000 115.621 115.700 -0.132 0.000 2.383 126 S HA -0.036 4.434 4.470 0.000 0.000 0.227 126 S C 1.168 175.709 174.600 -0.099 0.000 1.026 126 S CA 1.618 59.734 58.200 -0.141 0.000 0.981 126 S CB -0.124 62.966 63.200 -0.183 0.000 0.818 126 S HN 0.539 nan 8.310 nan 0.000 0.472 127 N N -0.351 118.205 118.700 -0.240 0.000 2.454 127 N HA 0.018 4.758 4.740 0.000 0.000 0.177 127 N C 1.755 177.197 175.510 -0.113 0.000 1.049 127 N CA 1.098 54.055 53.050 -0.154 0.000 0.887 127 N CB 0.102 38.319 38.487 -0.450 0.000 1.095 127 N HN 0.432 nan 8.380 nan 0.000 0.446 128 T N -3.420 111.051 114.554 -0.139 0.000 3.037 128 T HA 0.288 4.638 4.350 0.000 0.000 0.252 128 T C 1.648 176.259 174.700 -0.148 0.000 1.073 128 T CA 0.679 62.702 62.100 -0.128 0.000 1.091 128 T CB 0.253 69.042 68.868 -0.131 0.000 0.935 128 T HN 0.221 nan 8.240 nan 0.000 0.488 129 G N 1.244 109.963 108.800 -0.134 0.000 2.179 129 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 129 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 129 G C -0.055 174.758 174.900 -0.145 0.000 0.977 129 G CA 0.421 45.454 45.100 -0.112 0.000 0.641 129 G HN 0.661 nan 8.290 nan 0.000 0.533 130 L N -0.585 120.490 121.223 -0.246 0.000 2.335 130 L HA 0.854 5.194 4.340 0.000 0.000 0.268 130 L C 0.578 177.264 176.870 -0.307 0.000 1.016 130 L CA -1.421 53.175 54.840 -0.406 0.000 0.805 130 L CB 1.601 43.155 42.059 -0.842 0.000 1.311 130 L HN -0.068 nan 8.230 nan 0.000 0.456 131 V N 1.197 120.892 119.914 -0.364 0.000 2.547 131 V HA 0.349 4.469 4.120 0.000 0.000 0.299 131 V C 0.116 176.149 176.094 -0.101 0.000 1.040 131 V CA -0.573 61.557 62.300 -0.283 0.000 0.913 131 V CB 2.055 33.508 31.823 -0.618 0.000 0.992 131 V HN 0.418 nan 8.190 nan 0.000 0.449 132 I N 5.318 125.878 120.570 -0.017 0.000 2.389 132 I HA 0.244 4.414 4.170 0.000 0.000 0.295 132 I C 0.059 176.272 176.117 0.161 0.000 1.117 132 I CA 0.652 62.005 61.300 0.089 0.000 1.317 132 I CB -0.223 37.827 38.000 0.082 0.000 1.431 132 I HN 0.603 nan 8.210 nan 0.000 0.521 133 D N 8.174 128.749 120.400 0.293 0.000 2.596 133 D HA 0.299 4.939 4.640 0.000 0.000 0.234 133 D C -2.383 174.067 176.300 0.250 0.000 1.181 133 D CA -1.717 52.461 54.000 0.297 0.000 0.856 133 D CB 3.341 44.384 40.800 0.405 0.000 1.498 133 D HN 0.020 nan 8.370 nan 0.000 0.446 134 P HA -0.048 nan 4.420 nan 0.000 0.234 134 P C 1.129 178.456 177.300 0.046 0.000 1.167 134 P CA 0.332 63.455 63.100 0.039 0.000 0.763 134 P CB -0.136 31.511 31.700 -0.088 0.000 0.835 135 Y N 1.073 121.288 120.300 -0.141 0.000 2.151 135 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 135 Y C 0.653 176.343 175.900 -0.350 0.000 1.166 135 Y CA 0.434 58.343 58.100 -0.317 0.000 1.163 135 Y CB -1.325 36.834 38.460 -0.501 0.000 0.974 135 Y HN -0.196 nan 8.280 nan 0.000 0.511 136 F N -0.286 119.744 119.950 0.134 0.000 2.382 136 F HA 0.209 4.736 4.527 0.000 0.000 0.331 136 F C 1.874 177.696 175.800 0.037 0.000 1.121 136 F CA 0.117 58.109 58.000 -0.013 0.000 1.183 136 F CB 0.305 39.279 39.000 -0.042 0.000 1.207 136 F HN -0.269 nan 8.300 nan 0.000 0.555 137 S N 1.475 117.323 115.700 0.247 0.000 2.359 137 S HA -0.206 4.264 4.470 0.000 0.000 0.223 137 S C 2.421 177.091 174.600 0.117 0.000 1.039 137 S CA 1.326 59.643 58.200 0.195 0.000 1.042 137 S CB -1.174 62.202 63.200 0.293 0.000 0.915 137 S HN 0.994 nan 8.310 nan 0.000 0.439 138 G N 2.471 111.338 108.800 0.112 0.000 2.808 138 G HA2 -0.429 3.531 3.960 0.000 0.000 0.225 138 G HA3 -0.429 3.531 3.960 0.000 0.000 0.225 138 G C 1.655 176.572 174.900 0.028 0.000 1.210 138 G CA 2.719 47.845 45.100 0.043 0.000 0.777 138 G HN 0.672 nan 8.290 nan 0.000 0.640 139 T N -0.045 114.553 114.554 0.073 0.000 2.833 139 T HA -0.072 4.278 4.350 0.000 0.000 0.269 139 T C 2.121 176.864 174.700 0.071 0.000 1.054 139 T CA 1.748 63.887 62.100 0.066 0.000 1.135 139 T CB -0.305 68.601 68.868 0.063 0.000 0.869 139 T HN 0.553 nan 8.240 nan 0.000 0.466 140 K N 1.250 121.676 120.400 0.043 0.000 2.147 140 K HA 0.011 4.331 4.320 0.000 0.000 0.205 140 K C 2.345 179.000 176.600 0.092 0.000 1.049 140 K CA 1.184 57.490 56.287 0.032 0.000 0.936 140 K CB -0.644 31.853 32.500 -0.005 0.000 0.722 140 K HN 0.315 nan 8.250 nan 0.000 0.446 141 V N 2.225 122.156 119.914 0.028 0.000 2.323 141 V HA -0.231 3.889 4.120 0.000 0.000 0.244 141 V C 2.488 178.576 176.094 -0.010 0.000 1.041 141 V CA 1.852 64.133 62.300 -0.032 0.000 1.025 141 V CB -0.612 31.066 31.823 -0.243 0.000 0.656 141 V HN 0.330 nan 8.190 nan 0.000 0.451 142 K N -0.709 119.687 120.400 -0.006 0.000 2.103 142 K HA -0.277 4.043 4.320 0.000 0.000 0.207 142 K C 1.989 178.602 176.600 0.022 0.000 1.048 142 K CA 2.040 58.318 56.287 -0.014 0.000 0.930 142 K CB -0.374 32.127 32.500 0.003 0.000 0.716 142 K HN 0.546 nan 8.250 nan 0.000 0.444 143 W N 1.360 122.641 121.300 -0.032 0.000 2.354 143 W HA -0.103 4.557 4.660 0.000 0.000 0.315 143 W C 1.645 178.186 176.519 0.037 0.000 1.206 143 W CA 1.693 59.064 57.345 0.043 0.000 1.290 143 W CB -0.141 29.233 29.460 -0.145 0.000 1.152 143 W HN -0.014 nan 8.180 nan 0.000 0.489 144 I N -0.137 120.576 120.570 0.238 0.000 2.179 144 I HA -0.339 3.831 4.170 0.000 0.000 0.242 144 I C 2.273 178.322 176.117 -0.115 0.000 1.088 144 I CA 0.962 62.287 61.300 0.042 0.000 1.357 144 I CB -0.906 37.132 38.000 0.062 0.000 1.051 144 I HN -0.011 nan 8.210 nan 0.000 0.409 145 L N 0.657 121.822 121.223 -0.096 0.000 2.043 145 L HA -0.277 4.063 4.340 0.000 0.000 0.212 145 L C 2.097 178.829 176.870 -0.230 0.000 1.075 145 L CA 1.973 56.731 54.840 -0.137 0.000 0.752 145 L CB -1.029 40.957 42.059 -0.122 0.000 0.891 145 L HN 0.318 nan 8.230 nan 0.000 0.432 146 D N -2.245 117.951 120.400 -0.341 0.000 2.213 146 D HA -0.105 4.535 4.640 0.000 0.000 0.205 146 D C 1.864 177.696 176.300 -0.780 0.000 0.961 146 D CA 0.745 54.407 54.000 -0.563 0.000 0.853 146 D CB -0.333 40.026 40.800 -0.734 0.000 0.967 146 D HN 0.509 nan 8.370 nan 0.000 0.496 147 H N 0.139 118.851 119.070 -0.597 0.000 2.567 147 H HA 0.087 4.643 4.556 0.000 0.000 0.276 147 H C 0.155 175.279 175.328 -0.340 0.000 1.016 147 H CA 0.369 55.994 56.048 -0.705 0.000 1.186 147 H CB 0.614 29.473 29.762 -1.506 0.000 1.351 147 H HN -0.046 nan 8.280 nan 0.000 0.605 148 V N 1.109 120.899 119.914 -0.207 0.000 2.488 148 V HA 0.002 4.122 4.120 0.000 0.000 0.293 148 V C 1.027 177.064 176.094 -0.095 0.000 1.027 148 V CA -0.669 61.580 62.300 -0.085 0.000 0.862 148 V CB 2.404 34.205 31.823 -0.037 0.000 1.008 148 V HN 0.163 nan 8.190 nan 0.000 0.428 149 E N 3.927 124.083 120.200 -0.073 0.000 2.464 149 E HA -0.314 4.036 4.350 0.000 0.000 0.250 149 E C 1.601 178.160 176.600 -0.069 0.000 1.063 149 E CA 2.589 58.949 56.400 -0.067 0.000 1.155 149 E CB -0.046 29.633 29.700 -0.036 0.000 1.041 149 E HN 0.930 nan 8.360 nan 0.000 0.495 150 G N -1.639 107.132 108.800 -0.048 0.000 4.144 150 G HA2 0.228 4.188 3.960 0.000 0.000 0.297 150 G HA3 0.228 4.188 3.960 0.000 0.000 0.297 150 G C 0.679 175.550 174.900 -0.048 0.000 1.090 150 G CA 0.356 45.428 45.100 -0.048 0.000 0.870 150 G HN 0.198 nan 8.290 nan 0.000 0.532 151 S N 1.089 116.754 115.700 -0.059 0.000 2.363 151 S HA -0.153 4.317 4.470 0.000 0.000 0.218 151 S C 2.501 177.060 174.600 -0.068 0.000 1.035 151 S CA 0.543 58.708 58.200 -0.058 0.000 1.043 151 S CB -0.231 62.929 63.200 -0.066 0.000 0.986 151 S HN 0.306 nan 8.310 nan 0.000 0.423 152 R N 1.272 121.722 120.500 -0.084 0.000 2.261 152 R HA -0.204 4.136 4.340 0.000 0.000 0.252 152 R C 2.159 178.417 176.300 -0.070 0.000 1.116 152 R CA 1.906 57.955 56.100 -0.084 0.000 0.942 152 R CB -1.272 28.976 30.300 -0.088 0.000 0.932 152 R HN 0.524 nan 8.270 nan 0.000 0.441 153 E N 0.368 120.532 120.200 -0.060 0.000 2.002 153 E HA -0.214 4.136 4.350 0.000 0.000 0.205 153 E C 2.047 178.618 176.600 -0.048 0.000 1.020 153 E CA 1.562 57.932 56.400 -0.049 0.000 0.856 153 E CB -0.393 29.283 29.700 -0.040 0.000 0.788 153 E HN 0.423 nan 8.360 nan 0.000 0.477 154 R N 0.698 121.172 120.500 -0.043 0.000 2.140 154 R HA -0.199 4.141 4.340 0.000 0.000 0.250 154 R C 2.357 178.623 176.300 -0.056 0.000 1.150 154 R CA 1.624 57.699 56.100 -0.042 0.000 0.966 154 R CB -0.673 29.605 30.300 -0.036 0.000 0.869 154 R HN 0.188 nan 8.270 nan 0.000 0.445 155 A N 1.229 124.008 122.820 -0.069 0.000 1.933 155 A HA -0.167 4.153 4.320 0.000 0.000 0.218 155 A C 2.179 179.716 177.584 -0.080 0.000 1.175 155 A CA 1.361 53.345 52.037 -0.088 0.000 0.628 155 A CB -0.370 18.570 19.000 -0.100 0.000 0.814 155 A HN 0.252 nan 8.150 nan 0.000 0.444 156 R N -0.561 119.899 120.500 -0.066 0.000 2.057 156 R HA -0.016 4.324 4.340 0.000 0.000 0.229 156 R C 1.831 178.105 176.300 -0.044 0.000 1.136 156 R CA 1.240 57.306 56.100 -0.056 0.000 0.952 156 R CB -0.212 30.058 30.300 -0.049 0.000 0.848 156 R HN 0.497 nan 8.270 nan 0.000 0.430 157 R N 0.003 120.480 120.500 -0.039 0.000 2.366 157 R HA 0.051 4.392 4.340 0.000 0.000 0.201 157 R C 1.042 177.326 176.300 -0.027 0.000 1.057 157 R CA 0.598 56.681 56.100 -0.028 0.000 1.086 157 R CB 0.054 30.340 30.300 -0.023 0.000 0.914 157 R HN 0.485 nan 8.270 nan 0.000 0.476 158 G N 0.963 109.741 108.800 -0.037 0.000 2.475 158 G HA2 -0.393 3.567 3.960 0.000 0.000 0.209 158 G HA3 -0.393 3.567 3.960 0.000 0.000 0.209 158 G C 0.838 175.703 174.900 -0.059 0.000 1.127 158 G CA 0.160 45.239 45.100 -0.036 0.000 0.681 158 G HN 0.326 nan 8.290 nan 0.000 0.517 159 E N 0.320 120.489 120.200 -0.052 0.000 2.332 159 E HA -0.170 4.180 4.350 0.000 0.000 0.223 159 E C 1.048 177.588 176.600 -0.101 0.000 1.095 159 E CA 1.862 58.229 56.400 -0.055 0.000 0.897 159 E CB -0.154 29.519 29.700 -0.045 0.000 0.763 159 E HN 0.644 nan 8.360 nan 0.000 0.464 160 L N -0.109 121.020 121.223 -0.156 0.000 2.381 160 L HA 0.443 4.784 4.340 0.000 0.000 0.268 160 L C -0.604 176.021 176.870 -0.407 0.000 0.997 160 L CA -0.813 53.876 54.840 -0.252 0.000 0.818 160 L CB 1.718 43.678 42.059 -0.164 0.000 1.310 160 L HN -0.085 nan 8.230 nan 0.000 0.416 161 L N 2.231 122.997 121.223 -0.760 0.000 2.334 161 L HA 0.544 4.884 4.340 0.000 0.000 0.276 161 L C -0.837 175.428 176.870 -1.007 0.000 1.014 161 L CA -0.548 53.643 54.840 -1.082 0.000 0.815 161 L CB 2.102 43.045 42.059 -1.860 0.000 1.268 161 L HN 0.403 nan 8.230 nan 0.000 0.428 162 F N 1.116 120.639 119.950 -0.713 0.000 2.492 162 F HA 0.882 5.410 4.527 0.000 0.000 0.327 162 F C -0.059 175.611 175.800 -0.217 0.000 1.079 162 F CA -0.426 57.312 58.000 -0.437 0.000 0.967 162 F CB 2.109 40.967 39.000 -0.236 0.000 1.169 162 F HN 0.399 nan 8.300 nan 0.000 0.472 163 G N 2.052 109.995 108.800 -1.428 0.000 2.616 163 G HA2 0.453 4.413 3.960 0.000 0.000 0.294 163 G HA3 0.453 4.413 3.960 0.000 0.000 0.294 163 G C -1.084 173.435 174.900 -0.635 0.000 1.489 163 G CA -0.275 44.300 45.100 -0.875 0.000 0.836 163 G HN 0.935 nan 8.290 nan 0.000 0.527 164 T N -1.881 112.430 114.554 -0.405 0.000 2.914 164 T HA 0.450 4.800 4.350 0.000 0.000 0.313 164 T C 1.498 176.195 174.700 -0.005 0.000 1.137 164 T CA 0.383 62.405 62.100 -0.131 0.000 0.946 164 T CB 0.667 69.521 68.868 -0.022 0.000 1.558 164 T HN 0.540 nan 8.240 nan 0.000 0.565 165 V N 2.156 122.092 119.914 0.037 0.000 2.591 165 V HA -0.065 4.056 4.120 0.000 0.000 0.249 165 V C 2.659 178.824 176.094 0.117 0.000 1.053 165 V CA 1.919 64.281 62.300 0.103 0.000 1.068 165 V CB -0.970 30.917 31.823 0.107 0.000 0.689 165 V HN 0.968 nan 8.190 nan 0.000 0.462 166 D N -0.310 120.115 120.400 0.042 0.000 2.084 166 D HA -0.176 4.464 4.640 0.000 0.000 0.196 166 D C 1.967 178.272 176.300 0.009 0.000 0.985 166 D CA 1.945 55.941 54.000 -0.006 0.000 0.826 166 D CB -0.969 39.788 40.800 -0.072 0.000 0.978 166 D HN 0.346 nan 8.370 nan 0.000 0.456 167 T N 0.453 115.028 114.554 0.035 0.000 2.624 167 T HA -0.208 4.142 4.350 0.000 0.000 0.268 167 T C 1.429 176.258 174.700 0.214 0.000 1.041 167 T CA 1.637 63.809 62.100 0.119 0.000 1.159 167 T CB -0.748 68.187 68.868 0.112 0.000 0.863 167 T HN 0.437 nan 8.240 nan 0.000 0.434 168 W N 1.651 122.915 121.300 -0.060 0.000 2.468 168 W HA 0.027 4.687 4.660 0.000 0.000 0.262 168 W C 1.232 177.579 176.519 -0.287 0.000 1.241 168 W CA 0.497 57.643 57.345 -0.330 0.000 1.232 168 W CB -0.583 28.475 29.460 -0.671 0.000 1.124 168 W HN 0.303 nan 8.180 nan 0.000 0.597 169 L N 0.170 121.255 121.223 -0.231 0.000 2.168 169 L HA -0.090 4.250 4.340 0.000 0.000 0.203 169 L C 2.547 179.251 176.870 -0.277 0.000 1.078 169 L CA 0.569 55.208 54.840 -0.335 0.000 0.780 169 L CB -0.661 41.374 42.059 -0.040 0.000 0.939 169 L HN -0.234 nan 8.230 nan 0.000 0.451 170 I N -0.977 119.531 120.570 -0.102 0.000 2.286 170 I HA -0.321 3.850 4.170 0.000 0.000 0.248 170 I C 2.262 178.363 176.117 -0.026 0.000 1.115 170 I CA 1.757 63.031 61.300 -0.044 0.000 1.392 170 I CB -0.171 37.824 38.000 -0.009 0.000 1.065 170 I HN 0.366 nan 8.210 nan 0.000 0.418 171 W N 1.591 122.763 121.300 -0.214 0.000 2.467 171 W HA -0.131 4.529 4.660 0.000 0.000 0.275 171 W C 2.194 178.452 176.519 -0.434 0.000 1.239 171 W CA 0.799 58.030 57.345 -0.191 0.000 1.266 171 W CB 0.256 29.734 29.460 0.029 0.000 1.112 171 W HN -0.166 nan 8.180 nan 0.000 0.576 172 K N -0.054 120.091 120.400 -0.425 0.000 2.137 172 K HA -0.010 4.310 4.320 0.000 0.000 0.202 172 K C 1.868 178.036 176.600 -0.719 0.000 1.052 172 K CA 1.255 56.995 56.287 -0.913 0.000 0.961 172 K CB -0.813 30.448 32.500 -2.064 0.000 0.741 172 K HN 0.337 nan 8.250 nan 0.000 0.452 173 M N 1.090 120.377 119.600 -0.520 0.000 2.279 173 M HA -0.091 4.389 4.480 0.000 0.000 0.264 173 M C 1.624 177.829 176.300 -0.159 0.000 1.062 173 M CA 1.731 56.926 55.300 -0.176 0.000 1.099 173 M CB -0.653 31.936 32.600 -0.019 0.000 1.394 173 M HN 0.125 nan 8.290 nan 0.000 0.426 174 T N -2.682 111.728 114.554 -0.239 0.000 3.176 174 T HA 0.128 4.478 4.350 0.000 0.000 0.263 174 T C 0.691 175.182 174.700 -0.348 0.000 1.021 174 T CA -0.331 61.637 62.100 -0.219 0.000 0.905 174 T CB 0.175 68.951 68.868 -0.153 0.000 1.057 174 T HN 0.483 nan 8.240 nan 0.000 0.558 175 Q N -0.046 119.474 119.800 -0.465 0.000 2.393 175 Q HA -0.274 4.066 4.340 0.000 0.000 0.235 175 Q C 1.213 176.708 176.000 -0.842 0.000 0.823 175 Q CA 1.629 57.097 55.803 -0.558 0.000 1.284 175 Q CB -2.719 25.830 28.738 -0.315 0.000 1.669 175 Q HN 1.485 nan 8.270 nan 0.000 0.597 176 G N -0.245 107.829 108.800 -1.210 0.000 2.255 176 G HA2 -0.280 3.680 3.960 0.000 0.000 0.196 176 G HA3 -0.280 3.680 3.960 0.000 0.000 0.196 176 G C 0.947 175.500 174.900 -0.579 0.000 0.998 176 G CA 0.298 44.551 45.100 -1.411 0.000 0.656 176 G HN 0.382 nan 8.290 nan 0.000 0.490 177 R N 0.237 120.497 120.500 -0.400 0.000 2.096 177 R HA 0.174 4.514 4.340 0.000 0.000 0.229 177 R C 1.114 177.400 176.300 -0.022 0.000 1.134 177 R CA 1.723 57.731 56.100 -0.153 0.000 0.917 177 R CB -0.618 29.621 30.300 -0.101 0.000 0.832 177 R HN 0.323 nan 8.270 nan 0.000 0.430 178 V N 1.455 121.379 119.914 0.017 0.000 2.509 178 V HA 0.065 4.186 4.120 0.000 0.000 0.284 178 V C 0.107 176.427 176.094 0.376 0.000 1.047 178 V CA -0.360 62.036 62.300 0.159 0.000 0.952 178 V CB 1.246 33.146 31.823 0.129 0.000 0.988 178 V HN 0.391 nan 8.190 nan 0.000 0.469 179 H N 3.593 122.814 119.070 0.252 0.000 2.355 179 H HA 0.550 5.106 4.556 0.000 0.000 0.232 179 H C -0.973 174.442 175.328 0.145 0.000 1.422 179 H CA -0.304 55.901 56.048 0.262 0.000 1.261 179 H CB 1.228 31.125 29.762 0.225 0.000 1.595 179 H HN 0.491 nan 8.280 nan 0.000 0.529 180 V N 1.277 121.252 119.914 0.100 0.000 2.966 180 V HA 0.466 4.586 4.120 0.000 0.000 0.317 180 V C 0.121 176.150 176.094 -0.108 0.000 1.070 180 V CA -0.183 62.094 62.300 -0.038 0.000 1.008 180 V CB 2.160 33.982 31.823 -0.003 0.000 1.070 180 V HN 0.655 nan 8.190 nan 0.000 0.457 181 T N 1.395 115.846 114.554 -0.172 0.000 2.769 181 T HA 0.351 4.701 4.350 0.000 0.000 0.306 181 T C -1.928 172.585 174.700 -0.311 0.000 1.400 181 T CA -0.600 61.375 62.100 -0.209 0.000 1.007 181 T CB 1.635 70.438 68.868 -0.108 0.000 1.392 181 T HN 0.960 nan 8.240 nan 0.000 0.500 182 D N 0.634 120.835 120.400 -0.331 0.000 2.449 182 D HA 0.287 4.927 4.640 0.000 0.000 0.250 182 D C 0.603 176.632 176.300 -0.453 0.000 1.050 182 D CA -0.490 53.273 54.000 -0.395 0.000 1.024 182 D CB 0.675 41.316 40.800 -0.265 0.000 1.218 182 D HN 0.486 nan 8.370 nan 0.000 0.566 183 Y N 0.221 120.373 120.300 -0.247 0.000 2.070 183 Y HA -0.236 4.314 4.550 0.000 0.000 0.280 183 Y C 2.903 178.617 175.900 -0.311 0.000 1.148 183 Y CA 2.509 60.417 58.100 -0.320 0.000 1.125 183 Y CB -1.301 37.051 38.460 -0.181 0.000 0.975 183 Y HN 0.634 nan 8.280 nan 0.000 0.492 184 T N -1.657 112.872 114.554 -0.041 0.000 2.665 184 T HA -0.275 4.075 4.350 0.000 0.000 0.268 184 T C 1.678 176.314 174.700 -0.107 0.000 1.035 184 T CA 1.984 64.046 62.100 -0.064 0.000 1.151 184 T CB -0.970 67.865 68.868 -0.055 0.000 0.862 184 T HN 0.349 nan 8.240 nan 0.000 0.438 185 N N 2.184 120.798 118.700 -0.144 0.000 2.058 185 N HA 0.098 4.838 4.740 0.000 0.000 0.191 185 N C 2.396 177.822 175.510 -0.140 0.000 1.037 185 N CA 1.451 54.426 53.050 -0.126 0.000 0.848 185 N CB -0.689 37.731 38.487 -0.110 0.000 1.021 185 N HN 0.567 nan 8.380 nan 0.000 0.422 186 A N 0.507 123.132 122.820 -0.326 0.000 1.903 186 A HA -0.296 4.025 4.320 0.000 0.000 0.219 186 A C 2.227 179.628 177.584 -0.305 0.000 1.191 186 A CA 2.336 54.056 52.037 -0.529 0.000 0.638 186 A CB -1.446 16.635 19.000 -1.532 0.000 0.823 186 A HN 0.358 nan 8.150 nan 0.000 0.451 187 S N 0.211 115.736 115.700 -0.290 0.000 2.406 187 S HA -0.305 4.165 4.470 0.000 0.000 0.242 187 S C 1.793 176.408 174.600 0.025 0.000 1.079 187 S CA 1.991 60.186 58.200 -0.008 0.000 1.133 187 S CB -0.495 62.697 63.200 -0.015 0.000 1.005 187 S HN 0.643 nan 8.310 nan 0.000 0.443 188 R N 1.204 121.716 120.500 0.020 0.000 2.325 188 R HA 0.091 4.431 4.340 0.000 0.000 0.214 188 R C 1.856 178.248 176.300 0.154 0.000 0.961 188 R CA 0.990 57.135 56.100 0.075 0.000 1.086 188 R CB -1.777 28.578 30.300 0.092 0.000 1.037 188 R HN 0.780 nan 8.270 nan 0.000 0.493 189 T N -2.876 111.781 114.554 0.173 0.000 3.081 189 T HA 0.076 4.426 4.350 0.000 0.000 0.255 189 T C 1.228 176.037 174.700 0.182 0.000 1.113 189 T CA 0.002 62.249 62.100 0.246 0.000 1.082 189 T CB -0.051 69.042 68.868 0.375 0.000 0.939 189 T HN 0.231 nan 8.240 nan 0.000 0.506 190 M N -0.057 119.589 119.600 0.077 0.000 2.762 190 M HA -0.158 4.322 4.480 0.000 0.000 0.190 190 M C -0.247 176.126 176.300 0.121 0.000 0.586 190 M CA 0.635 55.933 55.300 -0.003 0.000 0.620 190 M CB -1.278 31.262 32.600 -0.100 0.000 2.269 190 M HN 0.444 nan 8.290 nan 0.000 0.563 191 L N -0.975 120.402 121.223 0.258 0.000 2.966 191 L HA 0.310 4.650 4.340 0.000 0.000 0.262 191 L C -0.153 177.080 176.870 0.605 0.000 1.165 191 L CA -0.005 55.039 54.840 0.340 0.000 0.978 191 L CB 0.640 42.889 42.059 0.318 0.000 1.337 191 L HN 0.339 nan 8.230 nan 0.000 0.563 192 F N 0.897 121.000 119.950 0.254 0.000 2.507 192 F HA 0.397 4.924 4.527 0.000 0.000 0.325 192 F C 0.176 175.944 175.800 -0.053 0.000 1.116 192 F CA -0.851 57.166 58.000 0.027 0.000 0.930 192 F CB 1.170 39.988 39.000 -0.303 0.000 1.146 192 F HN -0.185 nan 8.300 nan 0.000 0.447 193 N N 6.677 125.003 118.700 -0.623 0.000 2.405 193 N HA 0.065 4.805 4.740 0.000 0.000 0.260 193 N C 1.097 176.253 175.510 -0.589 0.000 1.152 193 N CA 0.006 52.781 53.050 -0.458 0.000 0.948 193 N CB 0.646 38.982 38.487 -0.253 0.000 1.111 193 N HN 0.858 nan 8.380 nan 0.000 0.485 194 I N 1.200 121.540 120.570 -0.384 0.000 3.176 194 I HA -0.047 4.123 4.170 0.000 0.000 0.275 194 I C 0.538 176.431 176.117 -0.374 0.000 1.298 194 I CA 0.821 61.926 61.300 -0.326 0.000 1.445 194 I CB -0.214 37.658 38.000 -0.213 0.000 1.075 194 I HN 0.440 nan 8.210 nan 0.000 0.482 195 H N -0.262 118.757 119.070 -0.085 0.000 2.422 195 H HA 0.091 4.647 4.556 0.000 0.000 0.303 195 H C 2.167 177.444 175.328 -0.086 0.000 1.033 195 H CA 1.108 57.125 56.048 -0.052 0.000 1.335 195 H CB -0.169 29.534 29.762 -0.098 0.000 1.458 195 H HN 0.094 nan 8.280 nan 0.000 0.556 196 T N 0.878 115.440 114.554 0.013 0.000 2.929 196 T HA -0.056 4.294 4.350 0.000 0.000 0.271 196 T C 0.033 174.628 174.700 -0.176 0.000 1.085 196 T CA 0.426 62.475 62.100 -0.085 0.000 1.125 196 T CB -0.331 68.459 68.868 -0.131 0.000 0.874 196 T HN 0.143 nan 8.240 nan 0.000 0.494 197 L N 1.762 122.809 121.223 -0.292 0.000 3.660 197 L HA -0.124 4.217 4.340 0.000 0.000 0.440 197 L C -0.166 176.448 176.870 -0.427 0.000 1.262 197 L CA 0.983 55.658 54.840 -0.274 0.000 0.837 197 L CB -2.317 39.748 42.059 0.010 0.000 1.689 197 L HN 0.481 nan 8.230 nan 0.000 0.890 198 D N -2.509 117.284 120.400 -1.012 0.000 2.692 198 D HA 0.431 5.071 4.640 0.000 0.000 0.290 198 D C -0.721 175.100 176.300 -0.798 0.000 1.281 198 D CA -0.568 53.008 54.000 -0.707 0.000 0.804 198 D CB 0.571 41.237 40.800 -0.223 0.000 1.331 198 D HN 0.027 nan 8.370 nan 0.000 0.432 199 W N 1.275 122.542 121.300 -0.055 0.000 2.231 199 W HA 0.176 4.836 4.660 0.000 0.000 0.341 199 W C 0.756 177.244 176.519 -0.052 0.000 1.298 199 W CA -0.091 57.261 57.345 0.011 0.000 1.266 199 W CB 0.315 29.831 29.460 0.092 0.000 1.172 199 W HN 0.116 nan 8.180 nan 0.000 0.568 200 D N 3.361 123.900 120.400 0.232 0.000 2.316 200 D HA -0.047 4.593 4.640 0.000 0.000 0.245 200 D C 0.726 177.123 176.300 0.162 0.000 1.171 200 D CA 0.021 54.110 54.000 0.149 0.000 0.856 200 D CB 0.837 41.730 40.800 0.155 0.000 1.090 200 D HN 0.449 nan 8.370 nan 0.000 0.476 201 D N 3.114 123.587 120.400 0.121 0.000 2.104 201 D HA -0.183 4.457 4.640 0.000 0.000 0.194 201 D C 1.667 177.995 176.300 0.047 0.000 0.994 201 D CA 0.941 54.990 54.000 0.081 0.000 0.830 201 D CB 0.384 41.219 40.800 0.060 0.000 0.959 201 D HN 0.489 nan 8.370 nan 0.000 0.452 202 K N 0.106 120.530 120.400 0.041 0.000 2.026 202 K HA -0.128 4.192 4.320 0.000 0.000 0.208 202 K C 2.143 178.721 176.600 -0.037 0.000 1.048 202 K CA 0.709 56.967 56.287 -0.049 0.000 0.929 202 K CB -0.045 32.333 32.500 -0.205 0.000 0.713 202 K HN -0.010 nan 8.250 nan 0.000 0.439 203 M N 0.877 120.504 119.600 0.044 0.000 2.106 203 M HA -0.193 4.287 4.480 0.000 0.000 0.259 203 M C 2.119 178.430 176.300 0.019 0.000 1.068 203 M CA 1.380 56.716 55.300 0.059 0.000 1.100 203 M CB -1.042 31.640 32.600 0.137 0.000 1.351 203 M HN 0.087 nan 8.290 nan 0.000 0.404 204 L N -0.139 121.096 121.223 0.020 0.000 2.093 204 L HA -0.169 4.171 4.340 0.000 0.000 0.208 204 L C 2.427 179.273 176.870 -0.039 0.000 1.085 204 L CA 1.869 56.694 54.840 -0.025 0.000 0.755 204 L CB -1.491 40.553 42.059 -0.025 0.000 0.904 204 L HN 0.461 nan 8.230 nan 0.000 0.435 205 E N -0.147 120.036 120.200 -0.029 0.000 2.012 205 E HA -0.193 4.157 4.350 0.000 0.000 0.197 205 E C 2.129 178.704 176.600 -0.043 0.000 1.007 205 E CA 1.988 58.364 56.400 -0.039 0.000 0.816 205 E CB -0.301 29.373 29.700 -0.044 0.000 0.762 205 E HN 0.113 nan 8.360 nan 0.000 0.451 206 V N 1.353 121.240 119.914 -0.045 0.000 2.218 206 V HA -0.329 3.791 4.120 0.000 0.000 0.251 206 V C 2.592 178.672 176.094 -0.023 0.000 1.057 206 V CA 2.362 64.639 62.300 -0.038 0.000 1.022 206 V CB -0.692 31.109 31.823 -0.037 0.000 0.645 206 V HN 0.395 nan 8.190 nan 0.000 0.451 207 L N 0.042 121.252 121.223 -0.021 0.000 2.549 207 L HA -0.027 4.313 4.340 0.000 0.000 0.229 207 L C 0.905 177.745 176.870 -0.050 0.000 1.158 207 L CA 0.830 55.655 54.840 -0.025 0.000 0.842 207 L CB -0.754 41.285 42.059 -0.033 0.000 0.952 207 L HN 0.526 nan 8.230 nan 0.000 0.452 208 D N 1.081 121.449 120.400 -0.054 0.000 2.812 208 D HA -0.201 4.439 4.640 0.000 0.000 0.237 208 D C -0.629 175.616 176.300 -0.092 0.000 1.162 208 D CA 0.469 54.429 54.000 -0.066 0.000 0.740 208 D CB -0.609 40.153 40.800 -0.063 0.000 1.000 208 D HN 0.048 nan 8.370 nan 0.000 0.416 209 I N 1.542 122.047 120.570 -0.108 0.000 2.389 209 I HA 0.321 4.491 4.170 0.000 0.000 0.288 209 I C -1.942 174.085 176.117 -0.149 0.000 0.999 209 I CA -1.895 59.313 61.300 -0.154 0.000 1.129 209 I CB 1.493 39.366 38.000 -0.213 0.000 1.288 209 I HN -0.073 nan 8.210 nan 0.000 0.444 210 P HA 0.138 nan 4.420 nan 0.000 0.267 210 P C 0.712 177.921 177.300 -0.152 0.000 1.209 210 P CA -0.227 62.801 63.100 -0.121 0.000 0.763 210 P CB 0.588 32.225 31.700 -0.104 0.000 0.816 211 R N 3.318 123.740 120.500 -0.130 0.000 2.241 211 R HA -0.179 4.161 4.340 0.000 0.000 0.224 211 R C 1.007 177.229 176.300 -0.130 0.000 1.101 211 R CA 1.737 57.745 56.100 -0.153 0.000 0.995 211 R CB -0.415 29.837 30.300 -0.080 0.000 0.870 211 R HN 0.289 nan 8.270 nan 0.000 0.463 212 E N 0.388 120.533 120.200 -0.092 0.000 2.268 212 E HA -0.140 4.210 4.350 0.000 0.000 0.195 212 E C 1.386 177.947 176.600 -0.065 0.000 0.995 212 E CA 1.660 58.025 56.400 -0.060 0.000 0.836 212 E CB -0.114 29.555 29.700 -0.052 0.000 0.763 212 E HN 0.653 nan 8.360 nan 0.000 0.491 213 M N -0.518 119.019 119.600 -0.106 0.000 2.495 213 M HA 0.211 4.691 4.480 0.000 0.000 0.237 213 M C -0.118 176.187 176.300 0.009 0.000 1.131 213 M CA 0.318 55.565 55.300 -0.089 0.000 1.032 213 M CB 0.136 32.657 32.600 -0.131 0.000 1.513 213 M HN -0.199 nan 8.290 nan 0.000 0.488 214 L N 2.172 123.338 121.223 -0.095 0.000 2.399 214 L HA 0.557 4.898 4.340 0.000 0.000 0.266 214 L C -2.099 174.688 176.870 -0.140 0.000 1.114 214 L CA -2.231 52.511 54.840 -0.163 0.000 0.804 214 L CB -0.005 41.588 42.059 -0.776 0.000 1.146 214 L HN -0.024 nan 8.230 nan 0.000 0.451 215 P HA 0.138 nan 4.420 nan 0.000 0.302 215 P C -1.227 175.986 177.300 -0.145 0.000 1.307 215 P CA -0.523 61.955 63.100 -1.036 0.000 0.754 215 P CB 0.687 31.810 31.700 -0.962 0.000 1.298 216 E N -0.299 119.842 120.200 -0.099 0.000 2.197 216 E HA 0.369 4.719 4.350 0.000 0.000 0.281 216 E C -0.924 175.692 176.600 0.027 0.000 0.995 216 E CA -0.897 55.546 56.400 0.072 0.000 0.808 216 E CB 0.879 30.609 29.700 0.050 0.000 1.093 216 E HN 0.046 nan 8.360 nan 0.000 0.394 217 V N 5.138 125.062 119.914 0.017 0.000 2.649 217 V HA 0.402 4.522 4.120 0.000 0.000 0.292 217 V C 0.506 176.437 176.094 -0.271 0.000 1.055 217 V CA -0.445 61.722 62.300 -0.221 0.000 1.023 217 V CB 0.870 32.441 31.823 -0.420 0.000 0.992 217 V HN 0.723 nan 8.190 nan 0.000 0.480 218 R N 2.228 122.478 120.500 -0.416 0.000 2.922 218 R HA 0.548 4.888 4.340 0.000 0.000 0.256 218 R C -0.430 175.558 176.300 -0.520 0.000 1.138 218 R CA -1.142 54.790 56.100 -0.280 0.000 0.995 218 R CB 1.509 31.875 30.300 0.111 0.000 1.226 218 R HN 0.712 nan 8.270 nan 0.000 0.481 219 R N -0.180 120.257 120.500 -0.105 0.000 2.531 219 R HA 0.180 4.520 4.340 0.000 0.000 0.273 219 R C 0.487 176.865 176.300 0.130 0.000 1.070 219 R CA 0.067 56.210 56.100 0.072 0.000 1.112 219 R CB 0.728 31.138 30.300 0.184 0.000 1.049 219 R HN 0.542 nan 8.270 nan 0.000 0.508 220 S N 0.694 116.466 115.700 0.121 0.000 2.399 220 S HA -0.122 4.348 4.470 0.000 0.000 0.231 220 S C 0.694 175.362 174.600 0.114 0.000 1.022 220 S CA 1.448 59.686 58.200 0.064 0.000 0.983 220 S CB -0.032 63.143 63.200 -0.042 0.000 0.803 220 S HN 0.625 nan 8.310 nan 0.000 0.480 221 S N 1.184 116.922 115.700 0.063 0.000 2.718 221 S HA 0.499 4.969 4.470 0.000 0.000 0.294 221 S C -0.948 173.616 174.600 -0.060 0.000 1.157 221 S CA -0.691 57.525 58.200 0.027 0.000 1.121 221 S CB 0.428 63.624 63.200 -0.007 0.000 1.015 221 S HN 0.428 nan 8.310 nan 0.000 0.479 222 E N 3.172 123.216 120.200 -0.260 0.000 2.478 222 E HA 0.174 4.524 4.350 0.000 0.000 0.293 222 E C -1.603 174.444 176.600 -0.922 0.000 1.011 222 E CA -0.871 55.240 56.400 -0.481 0.000 0.834 222 E CB 0.990 30.488 29.700 -0.338 0.000 1.226 222 E HN 0.339 nan 8.360 nan 0.000 0.419 223 V N 5.617 125.238 119.914 -0.488 0.000 2.399 223 V HA -0.071 4.049 4.120 0.000 0.000 0.245 223 V C 0.370 176.247 176.094 -0.361 0.000 1.089 223 V CA 0.574 62.661 62.300 -0.356 0.000 1.196 223 V CB -1.726 30.007 31.823 -0.151 0.000 1.221 223 V HN 0.573 nan 8.190 nan 0.000 0.482 224 Y N 2.548 122.848 120.300 0.000 0.000 2.571 224 Y HA 0.371 4.921 4.550 0.000 0.000 0.294 224 Y C 1.569 177.471 175.900 0.004 0.000 1.141 224 Y CA 0.540 58.640 58.100 0.000 0.000 1.308 224 Y CB -0.246 38.212 38.460 -0.003 0.000 1.002 224 Y HN 0.699 nan 8.280 nan 0.000 0.551 225 G N -0.547 108.311 108.800 0.097 0.000 2.350 225 G HA2 0.354 4.314 3.960 0.000 0.000 0.276 225 G HA3 0.354 4.314 3.960 0.000 0.000 0.276 225 G C -1.880 173.048 174.900 0.048 0.000 1.313 225 G CA -0.854 44.286 45.100 0.066 0.000 0.903 225 G HN 0.060 nan 8.290 nan 0.000 0.490 226 Q N -1.356 118.460 119.800 0.027 0.000 2.511 226 Q HA 0.744 5.084 4.340 0.000 0.000 0.289 226 Q C -1.485 174.517 176.000 0.004 0.000 1.021 226 Q CA -0.888 54.925 55.803 0.017 0.000 0.785 226 Q CB 2.117 30.861 28.738 0.010 0.000 1.472 226 Q HN 0.852 nan 8.270 nan 0.000 0.411 227 T N 0.472 115.031 114.554 0.008 0.000 2.909 227 T HA 0.392 4.742 4.350 0.000 0.000 0.299 227 T C -1.572 173.131 174.700 0.005 0.000 1.073 227 T CA -0.539 61.563 62.100 0.004 0.000 0.999 227 T CB 1.343 70.222 68.868 0.018 0.000 1.098 227 T HN 0.590 nan 8.240 nan 0.000 0.477 228 N N 3.839 122.539 118.700 0.001 0.000 2.609 228 N HA 0.262 5.002 4.740 0.000 0.000 0.234 228 N C 0.878 176.391 175.510 0.005 0.000 1.001 228 N CA -0.845 52.205 53.050 0.000 0.000 0.926 228 N CB 0.133 38.615 38.487 -0.008 0.000 1.130 228 N HN 0.678 nan 8.380 nan 0.000 0.510 229 I N 0.591 121.164 120.570 0.005 0.000 3.812 229 I HA 0.399 4.569 4.170 0.000 0.000 0.319 229 I C 0.727 176.840 176.117 -0.006 0.000 1.353 229 I CA -0.185 61.115 61.300 -0.000 0.000 1.170 229 I CB -1.110 36.888 38.000 -0.004 0.000 1.057 229 I HN 0.468 nan 8.210 nan 0.000 0.411 230 G N 1.310 110.108 108.800 -0.004 0.000 2.642 230 G HA2 0.156 4.116 3.960 0.000 0.000 0.231 230 G HA3 0.156 4.116 3.960 0.000 0.000 0.231 230 G C 0.196 175.094 174.900 -0.003 0.000 1.338 230 G CA -0.154 44.942 45.100 -0.006 0.000 0.883 230 G HN 1.635 nan 8.290 nan 0.000 0.570 231 G N -2.402 106.395 108.800 -0.004 0.000 2.464 231 G HA2 0.502 4.462 3.960 0.000 0.000 0.216 231 G HA3 0.502 4.462 3.960 0.000 0.000 0.216 231 G C 0.406 175.307 174.900 0.001 0.000 1.186 231 G CA 1.483 46.583 45.100 -0.000 0.000 1.010 231 G HN 2.545 nan 8.290 nan 0.000 0.585 232 K N 0.406 120.808 120.400 0.004 0.000 2.184 232 K HA 0.767 5.087 4.320 0.000 0.000 0.259 232 K C 1.306 177.908 176.600 0.003 0.000 1.119 232 K CA 1.009 57.298 56.287 0.003 0.000 0.991 232 K CB 0.291 32.794 32.500 0.005 0.000 1.522 232 K HN 2.626 nan 8.250 nan 0.000 0.405 233 G N 0.656 109.457 108.800 0.000 0.000 3.610 233 G HA2 0.265 4.225 3.960 0.000 0.000 0.341 233 G HA3 0.265 4.225 3.960 0.000 0.000 0.341 233 G C 1.193 176.093 174.900 -0.000 0.000 0.587 233 G CA 0.574 45.674 45.100 -0.001 0.000 1.279 233 G HN 2.262 nan 8.290 nan 0.000 0.556 234 G N 1.138 109.938 108.800 -0.002 0.000 2.371 234 G HA2 0.206 4.166 3.960 0.000 0.000 0.299 234 G HA3 0.206 4.166 3.960 0.000 0.000 0.299 234 G C 0.446 175.347 174.900 0.001 0.000 1.014 234 G CA 1.129 46.228 45.100 -0.001 0.000 1.097 234 G HN 2.579 nan 8.290 nan 0.000 0.512 235 T N -2.117 112.438 114.554 0.002 0.000 2.906 235 T HA 0.722 5.072 4.350 0.000 0.000 0.302 235 T C -0.326 174.377 174.700 0.004 0.000 1.002 235 T CA -1.037 61.066 62.100 0.005 0.000 0.988 235 T CB 2.303 71.175 68.868 0.008 0.000 0.972 235 T HN 0.352 nan 8.240 nan 0.000 0.447 236 R N 2.110 122.612 120.500 0.005 0.000 2.637 236 R HA 0.739 5.079 4.340 0.000 0.000 0.291 236 R C -0.416 175.890 176.300 0.010 0.000 0.963 236 R CA -1.268 54.835 56.100 0.005 0.000 0.901 236 R CB 1.040 31.341 30.300 0.001 0.000 1.160 236 R HN 0.755 nan 8.270 nan 0.000 0.457 237 I N 2.803 123.380 120.570 0.013 0.000 2.530 237 I HA 0.534 4.704 4.170 0.000 0.000 0.297 237 I C -2.307 173.823 176.117 0.021 0.000 1.011 237 I CA -2.479 58.831 61.300 0.017 0.000 1.107 237 I CB 2.358 40.370 38.000 0.020 0.000 1.285 237 I HN 0.308 nan 8.210 nan 0.000 0.436 238 P HA 0.441 nan 4.420 nan 0.000 0.294 238 P C -0.790 176.537 177.300 0.046 0.000 1.294 238 P CA -0.383 62.733 63.100 0.027 0.000 0.827 238 P CB 1.501 33.209 31.700 0.014 0.000 0.992 239 I N 2.358 122.976 120.570 0.080 0.000 2.337 239 I HA 0.173 4.343 4.170 0.000 0.000 0.285 239 I C 0.566 176.810 176.117 0.211 0.000 1.041 239 I CA -0.090 61.299 61.300 0.150 0.000 1.199 239 I CB 0.652 38.752 38.000 0.166 0.000 1.370 239 I HN 0.270 nan 8.210 nan 0.000 0.470 240 S N 2.935 118.719 115.700 0.140 0.000 2.711 240 S HA 0.614 5.084 4.470 0.000 0.000 0.247 240 S C 0.181 174.877 174.600 0.160 0.000 1.079 240 S CA -0.682 57.526 58.200 0.013 0.000 1.050 240 S CB 0.777 63.955 63.200 -0.038 0.000 0.885 240 S HN 0.740 nan 8.310 nan 0.000 0.498 241 G N 0.999 110.047 108.800 0.413 0.000 2.768 241 G HA2 0.634 4.594 3.960 0.000 0.000 0.297 241 G HA3 0.634 4.594 3.960 0.000 0.000 0.297 241 G C -1.555 173.445 174.900 0.168 0.000 1.430 241 G CA -0.664 44.600 45.100 0.273 0.000 1.030 241 G HN 0.339 nan 8.290 nan 0.000 0.553 242 I N 0.913 121.521 120.570 0.064 0.000 2.627 242 I HA 0.637 4.807 4.170 0.000 0.000 0.288 242 I C -0.190 175.879 176.117 -0.080 0.000 1.202 242 I CA -0.747 60.506 61.300 -0.077 0.000 1.050 242 I CB 2.194 40.038 38.000 -0.259 0.000 1.264 242 I HN 0.827 nan 8.210 nan 0.000 0.429 243 A N 3.878 126.653 122.820 -0.075 0.000 2.515 243 A HA 0.874 5.194 4.320 0.000 0.000 0.298 243 A C -0.284 177.259 177.584 -0.068 0.000 1.059 243 A CA -0.582 51.409 52.037 -0.076 0.000 0.698 243 A CB 1.606 20.558 19.000 -0.080 0.000 1.289 243 A HN 0.792 nan 8.150 nan 0.000 0.404 244 G N 0.445 109.200 108.800 -0.074 0.000 2.483 244 G HA2 0.377 4.337 3.960 0.000 0.000 0.248 244 G HA3 0.377 4.337 3.960 0.000 0.000 0.248 244 G C 0.452 175.301 174.900 -0.085 0.000 1.248 244 G CA 0.448 45.494 45.100 -0.088 0.000 0.838 244 G HN 0.890 nan 8.290 nan 0.000 0.566 245 D N 1.277 121.620 120.400 -0.095 0.000 2.191 245 D HA -0.249 4.391 4.640 0.000 0.000 0.195 245 D C 1.873 178.124 176.300 -0.080 0.000 1.003 245 D CA 1.538 55.492 54.000 -0.077 0.000 0.867 245 D CB -0.070 40.682 40.800 -0.080 0.000 0.926 245 D HN 0.342 nan 8.370 nan 0.000 0.450 246 Q N 0.217 119.928 119.800 -0.148 0.000 2.020 246 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 246 Q C 2.394 178.387 176.000 -0.011 0.000 0.982 246 Q CA 1.569 57.309 55.803 -0.105 0.000 0.838 246 Q CB -0.649 27.971 28.738 -0.198 0.000 0.899 246 Q HN 0.518 nan 8.270 nan 0.000 0.423 247 Q N 0.318 120.112 119.800 -0.010 0.000 2.167 247 Q HA 0.033 4.373 4.340 0.000 0.000 0.202 247 Q C 1.978 178.024 176.000 0.077 0.000 0.970 247 Q CA 1.377 57.205 55.803 0.041 0.000 0.855 247 Q CB -0.311 28.438 28.738 0.018 0.000 0.911 247 Q HN 0.420 nan 8.270 nan 0.000 0.438 248 A N 0.728 123.567 122.820 0.030 0.000 1.972 248 A HA -0.110 4.211 4.320 0.000 0.000 0.219 248 A C 2.219 179.850 177.584 0.080 0.000 1.169 248 A CA 1.594 53.662 52.037 0.052 0.000 0.635 248 A CB -0.772 18.229 19.000 0.000 0.000 0.810 248 A HN 0.387 nan 8.150 nan 0.000 0.446 249 A N -0.646 122.206 122.820 0.053 0.000 1.897 249 A HA 0.081 4.401 4.320 0.000 0.000 0.215 249 A C 2.050 179.682 177.584 0.080 0.000 1.181 249 A CA 1.497 53.567 52.037 0.055 0.000 0.620 249 A CB -0.558 18.471 19.000 0.048 0.000 0.821 249 A HN 0.551 nan 8.150 nan 0.000 0.443 250 L N -1.393 119.889 121.223 0.097 0.000 1.990 250 L HA -0.145 4.195 4.340 0.000 0.000 0.213 250 L C 2.177 179.116 176.870 0.115 0.000 1.072 250 L CA 2.204 57.105 54.840 0.103 0.000 0.755 250 L CB -1.043 41.086 42.059 0.117 0.000 0.889 250 L HN 0.417 nan 8.230 nan 0.000 0.432 251 F N 0.051 120.020 119.950 0.033 0.000 2.113 251 F HA -0.001 4.526 4.527 0.000 0.000 0.297 251 F C 2.308 178.159 175.800 0.085 0.000 1.103 251 F CA 1.611 59.645 58.000 0.056 0.000 1.248 251 F CB -0.833 38.203 39.000 0.059 0.000 0.999 251 F HN 0.168 nan 8.300 nan 0.000 0.475 252 G N -1.142 107.785 108.800 0.213 0.000 2.462 252 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 252 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 252 G C 1.424 176.358 174.900 0.057 0.000 1.121 252 G CA 0.851 46.000 45.100 0.082 0.000 0.758 252 G HN 0.356 nan 8.290 nan 0.000 0.559 253 Q N -1.173 118.650 119.800 0.038 0.000 2.378 253 Q HA 0.165 4.505 4.340 0.000 0.000 0.205 253 Q C 1.136 177.122 176.000 -0.024 0.000 0.954 253 Q CA 0.197 56.011 55.803 0.019 0.000 0.901 253 Q CB 0.051 28.808 28.738 0.032 0.000 0.981 253 Q HN 0.165 nan 8.270 nan 0.000 0.483 254 L N -2.075 119.088 121.223 -0.099 0.000 4.696 254 L HA -0.206 4.135 4.340 0.000 0.000 0.398 254 L C -0.660 176.121 176.870 -0.149 0.000 0.971 254 L CA 0.426 55.156 54.840 -0.182 0.000 1.427 254 L CB -2.679 39.304 42.059 -0.128 0.000 1.965 254 L HN 0.288 nan 8.230 nan 0.000 0.593 255 C N 0.291 119.532 119.300 -0.098 0.000 2.773 255 C HA 0.304 4.764 4.460 0.000 0.000 0.442 255 C C 2.210 177.156 174.990 -0.072 0.000 1.028 255 C CA 0.017 59.005 59.018 -0.050 0.000 1.164 255 C CB -1.282 26.458 27.740 -0.001 0.000 1.593 255 C HN 0.329 nan 8.230 nan 0.000 0.557 256 V N 1.796 121.644 119.914 -0.111 0.000 3.354 256 V HA 0.005 4.125 4.120 0.000 0.000 0.258 256 V C 1.164 177.241 176.094 -0.028 0.000 1.159 256 V CA 1.302 63.536 62.300 -0.111 0.000 1.125 256 V CB -0.393 31.293 31.823 -0.229 0.000 0.774 256 V HN 0.719 nan 8.190 nan 0.000 0.464 257 K N 1.070 121.460 120.400 -0.017 0.000 2.281 257 K HA 0.492 4.813 4.320 0.000 0.000 0.242 257 K C -0.290 176.321 176.600 0.018 0.000 0.971 257 K CA -0.715 55.575 56.287 0.004 0.000 0.834 257 K CB 1.606 34.105 32.500 -0.002 0.000 1.181 257 K HN 0.330 nan 8.250 nan 0.000 0.435 258 E N -0.240 119.976 120.200 0.027 0.000 2.437 258 E HA 0.148 4.498 4.350 0.000 0.000 0.263 258 E C 0.611 177.224 176.600 0.022 0.000 1.030 258 E CA 0.206 56.626 56.400 0.033 0.000 0.934 258 E CB 0.036 29.759 29.700 0.039 0.000 0.943 258 E HN 0.800 nan 8.360 nan 0.000 0.444 259 G N 2.367 111.182 108.800 0.024 0.000 2.234 259 G HA2 -0.322 3.639 3.960 0.000 0.000 0.260 259 G HA3 -0.322 3.639 3.960 0.000 0.000 0.260 259 G C 0.187 175.094 174.900 0.012 0.000 0.987 259 G CA 0.350 45.458 45.100 0.013 0.000 0.625 259 G HN 0.497 nan 8.290 nan 0.000 0.532 260 M N 1.283 120.892 119.600 0.016 0.000 2.146 260 M HA 0.600 5.080 4.480 0.000 0.000 0.357 260 M C 0.335 176.649 176.300 0.022 0.000 1.261 260 M CA 0.371 55.679 55.300 0.013 0.000 1.106 260 M CB 1.502 34.105 32.600 0.004 0.000 1.612 260 M HN 0.545 nan 8.290 nan 0.000 0.470 261 A N 3.515 126.348 122.820 0.021 0.000 2.469 261 A HA 0.962 5.282 4.320 0.000 0.000 0.299 261 A C -1.169 176.433 177.584 0.029 0.000 1.098 261 A CA -0.773 51.280 52.037 0.027 0.000 0.737 261 A CB 1.809 20.822 19.000 0.020 0.000 1.312 261 A HN 0.733 nan 8.150 nan 0.000 0.414 262 K N 0.217 120.638 120.400 0.035 0.000 2.533 262 K HA 0.689 5.009 4.320 0.000 0.000 0.272 262 K C -1.419 175.194 176.600 0.021 0.000 0.985 262 K CA -0.599 55.711 56.287 0.038 0.000 0.876 262 K CB 1.087 33.617 32.500 0.051 0.000 1.452 262 K HN 0.506 nan 8.250 nan 0.000 0.439 263 N N -0.483 118.224 118.700 0.011 0.000 2.346 263 N HA 0.514 5.254 4.740 0.000 0.000 0.289 263 N C -1.650 173.812 175.510 -0.081 0.000 1.027 263 N CA -0.343 52.655 53.050 -0.086 0.000 0.864 263 N CB 2.149 40.517 38.487 -0.198 0.000 1.370 263 N HN 0.670 nan 8.380 nan 0.000 0.481 264 T N 2.962 117.454 114.554 -0.102 0.000 2.824 264 T HA 0.360 4.710 4.350 0.000 0.000 0.280 264 T C -1.048 173.586 174.700 -0.109 0.000 0.995 264 T CA -0.108 61.994 62.100 0.005 0.000 1.009 264 T CB 0.338 69.280 68.868 0.124 0.000 0.955 264 T HN 0.289 nan 8.240 nan 0.000 0.452 265 Y N 1.795 122.162 120.300 0.111 0.000 2.575 265 Y HA 0.604 5.155 4.550 0.000 0.000 0.326 265 Y C 0.797 176.771 175.900 0.124 0.000 0.979 265 Y CA -0.599 57.561 58.100 0.100 0.000 1.286 265 Y CB 1.208 39.702 38.460 0.056 0.000 1.093 265 Y HN 0.893 nan 8.280 nan 0.000 0.501 266 G N 0.314 109.281 108.800 0.280 0.000 3.340 266 G HA2 0.128 4.088 3.960 0.000 0.000 0.176 266 G HA3 0.128 4.088 3.960 0.000 0.000 0.176 266 G C 0.755 175.811 174.900 0.259 0.000 1.103 266 G CA -0.188 45.060 45.100 0.247 0.000 0.779 266 G HN 0.287 nan 8.290 nan 0.000 0.673 267 T N 0.559 115.287 114.554 0.290 0.000 2.652 267 T HA 0.086 4.436 4.350 0.000 0.000 0.267 267 T C 1.389 176.308 174.700 0.366 0.000 1.039 267 T CA 1.755 64.043 62.100 0.314 0.000 1.153 267 T CB -0.566 68.546 68.868 0.407 0.000 0.863 267 T HN 0.654 nan 8.240 nan 0.000 0.428 268 G N -1.294 107.810 108.800 0.506 0.000 2.795 268 G HA2 0.483 4.443 3.960 0.000 0.000 0.267 268 G HA3 0.483 4.443 3.960 0.000 0.000 0.267 268 G C -1.236 173.736 174.900 0.119 0.000 1.362 268 G CA -0.451 44.875 45.100 0.378 0.000 1.048 268 G HN 0.425 nan 8.290 nan 0.000 0.547 269 C N -0.392 118.670 119.300 -0.398 0.000 2.431 269 C HA 0.747 5.207 4.460 0.000 0.000 0.321 269 C C -1.610 172.848 174.990 -0.887 0.000 1.202 269 C CA -0.925 57.850 59.018 -0.405 0.000 1.398 269 C CB -0.460 27.078 27.740 -0.335 0.000 2.047 269 C HN 0.416 nan 8.230 nan 0.000 0.465 270 F N 4.672 124.556 119.950 -0.110 0.000 2.507 270 F HA 0.570 5.097 4.527 0.000 0.000 0.328 270 F C 0.102 175.854 175.800 -0.081 0.000 1.136 270 F CA -0.620 57.344 58.000 -0.059 0.000 0.930 270 F CB 1.453 40.444 39.000 -0.015 0.000 1.166 270 F HN 0.376 nan 8.300 nan 0.000 0.436 271 M N 4.986 124.614 119.600 0.046 0.000 2.149 271 M HA 0.648 5.129 4.480 0.000 0.000 0.342 271 M C -1.964 174.383 176.300 0.078 0.000 1.068 271 M CA -0.549 54.762 55.300 0.018 0.000 0.991 271 M CB 0.799 33.376 32.600 -0.039 0.000 1.596 271 M HN 0.615 nan 8.290 nan 0.000 0.439 272 L N 5.724 126.991 121.223 0.073 0.000 2.381 272 L HA 0.625 4.965 4.340 0.000 0.000 0.274 272 L C -0.873 176.036 176.870 0.066 0.000 0.988 272 L CA -0.108 54.784 54.840 0.087 0.000 0.824 272 L CB 2.146 44.267 42.059 0.104 0.000 1.263 272 L HN 0.810 nan 8.230 nan 0.000 0.410 273 M N 3.672 123.312 119.600 0.067 0.000 2.383 273 M HA 0.469 4.949 4.480 0.000 0.000 0.325 273 M C -0.897 175.444 176.300 0.068 0.000 1.092 273 M CA -0.490 54.843 55.300 0.055 0.000 0.961 273 M CB 1.500 34.125 32.600 0.041 0.000 1.672 273 M HN 0.554 nan 8.290 nan 0.000 0.438 274 N N 2.884 121.620 118.700 0.060 0.000 2.411 274 N HA 0.103 4.843 4.740 0.000 0.000 0.259 274 N C -0.067 175.485 175.510 0.069 0.000 1.103 274 N CA 0.202 53.294 53.050 0.069 0.000 0.954 274 N CB 1.032 39.553 38.487 0.056 0.000 1.085 274 N HN 0.811 nan 8.380 nan 0.000 0.485 275 T N 1.011 115.623 114.554 0.096 0.000 3.278 275 T HA 0.324 4.674 4.350 0.000 0.000 0.251 275 T C 1.182 175.946 174.700 0.106 0.000 1.039 275 T CA -0.001 62.154 62.100 0.091 0.000 0.935 275 T CB -0.485 68.444 68.868 0.100 0.000 1.034 275 T HN 0.644 nan 8.240 nan 0.000 0.575 276 G N 2.265 111.123 108.800 0.097 0.000 2.611 276 G HA2 -0.379 3.581 3.960 0.000 0.000 0.301 276 G HA3 -0.379 3.581 3.960 0.000 0.000 0.301 276 G C 0.544 175.527 174.900 0.139 0.000 1.233 276 G CA 0.524 45.678 45.100 0.090 0.000 0.993 276 G HN 0.456 nan 8.290 nan 0.000 0.553 277 E N 0.722 121.000 120.200 0.130 0.000 2.285 277 E HA 0.136 4.486 4.350 0.000 0.000 0.194 277 E C 1.325 178.115 176.600 0.317 0.000 0.997 277 E CA 1.182 57.692 56.400 0.183 0.000 0.845 277 E CB 0.028 29.791 29.700 0.104 0.000 0.782 277 E HN 0.571 nan 8.360 nan 0.000 0.491 278 K N -0.357 120.148 120.400 0.175 0.000 2.123 278 K HA 0.508 4.828 4.320 0.000 0.000 0.248 278 K C -1.053 175.470 176.600 -0.127 0.000 0.969 278 K CA -0.566 55.731 56.287 0.016 0.000 0.882 278 K CB 1.737 34.222 32.500 -0.025 0.000 1.080 278 K HN -0.117 nan 8.250 nan 0.000 0.441 279 A N 2.883 125.428 122.820 -0.459 0.000 2.260 279 A HA 0.439 4.760 4.320 0.000 0.000 0.312 279 A C -0.730 176.738 177.584 -0.193 0.000 1.321 279 A CA -0.863 50.882 52.037 -0.487 0.000 0.928 279 A CB 0.280 18.774 19.000 -0.842 0.000 1.158 279 A HN 0.492 nan 8.150 nan 0.000 0.542 280 V N 3.957 123.815 119.914 -0.094 0.000 2.498 280 V HA 0.259 4.379 4.120 0.000 0.000 0.279 280 V C 0.616 176.687 176.094 -0.038 0.000 1.048 280 V CA -0.554 61.718 62.300 -0.047 0.000 0.967 280 V CB 0.952 32.769 31.823 -0.011 0.000 0.988 280 V HN 0.948 nan 8.190 nan 0.000 0.473 281 K N 2.418 122.797 120.400 -0.035 0.000 2.143 281 K HA 0.490 4.810 4.320 0.000 0.000 0.272 281 K C -0.177 176.419 176.600 -0.006 0.000 1.001 281 K CA -0.282 55.990 56.287 -0.025 0.000 0.915 281 K CB 1.481 33.961 32.500 -0.034 0.000 1.047 281 K HN 0.474 nan 8.250 nan 0.000 0.458 282 S N 2.145 117.848 115.700 0.005 0.000 2.439 282 S HA 0.073 4.543 4.470 0.000 0.000 0.282 282 S C -0.128 174.485 174.600 0.022 0.000 1.170 282 S CA -0.559 57.656 58.200 0.023 0.000 1.054 282 S CB 0.426 63.653 63.200 0.045 0.000 0.956 282 S HN 0.621 nan 8.310 nan 0.000 0.490 283 E N 3.543 123.756 120.200 0.023 0.000 2.496 283 E HA 0.199 4.549 4.350 0.000 0.000 0.200 283 E C -0.099 176.520 176.600 0.033 0.000 1.016 283 E CA 0.102 56.516 56.400 0.023 0.000 0.962 283 E CB 0.081 29.790 29.700 0.014 0.000 1.071 283 E HN 0.661 nan 8.360 nan 0.000 0.457 284 N N -0.983 117.743 118.700 0.043 0.000 2.142 284 N HA 0.142 4.882 4.740 0.000 0.000 0.233 284 N C 0.512 176.064 175.510 0.071 0.000 1.335 284 N CA 0.327 53.405 53.050 0.046 0.000 0.837 284 N CB 1.679 40.186 38.487 0.034 0.000 1.238 284 N HN 0.134 nan 8.380 nan 0.000 0.501 285 G N 1.146 110.012 108.800 0.111 0.000 2.132 285 G HA2 -0.229 3.731 3.960 0.000 0.000 0.234 285 G HA3 -0.229 3.731 3.960 0.000 0.000 0.234 285 G C -0.214 174.882 174.900 0.326 0.000 0.989 285 G CA 0.048 45.281 45.100 0.221 0.000 0.676 285 G HN 0.148 nan 8.290 nan 0.000 0.522 286 L N -0.437 120.911 121.223 0.208 0.000 2.304 286 L HA 0.704 5.044 4.340 0.000 0.000 0.268 286 L C 0.846 177.833 176.870 0.196 0.000 1.010 286 L CA -1.333 53.651 54.840 0.239 0.000 0.813 286 L CB 1.392 43.541 42.059 0.149 0.000 1.315 286 L HN -0.030 nan 8.230 nan 0.000 0.445 287 L N 0.567 121.931 121.223 0.235 0.000 2.292 287 L HA 0.340 4.681 4.340 0.000 0.000 0.284 287 L C -0.129 176.811 176.870 0.117 0.000 1.065 287 L CA -0.311 54.631 54.840 0.170 0.000 0.806 287 L CB 1.319 43.544 42.059 0.276 0.000 1.175 287 L HN 0.551 nan 8.230 nan 0.000 0.431 288 T N 1.705 116.291 114.554 0.053 0.000 2.780 288 T HA 0.368 4.719 4.350 0.000 0.000 0.294 288 T C 0.100 174.842 174.700 0.070 0.000 0.949 288 T CA -0.000 62.129 62.100 0.050 0.000 1.074 288 T CB 1.286 70.152 68.868 -0.004 0.000 0.910 288 T HN 0.651 nan 8.240 nan 0.000 0.501 289 T N 2.387 117.018 114.554 0.128 0.000 2.812 289 T HA 0.612 4.962 4.350 0.000 0.000 0.294 289 T C -0.810 173.995 174.700 0.175 0.000 1.159 289 T CA -0.699 61.480 62.100 0.132 0.000 1.008 289 T CB 0.820 69.753 68.868 0.109 0.000 1.289 289 T HN 0.427 nan 8.240 nan 0.000 0.514 290 I N 2.697 123.312 120.570 0.075 0.000 2.396 290 I HA 0.544 4.714 4.170 0.000 0.000 0.289 290 I C 0.658 176.736 176.117 -0.064 0.000 1.056 290 I CA -0.011 61.247 61.300 -0.070 0.000 1.365 290 I CB 0.923 38.862 38.000 -0.101 0.000 1.407 290 I HN 0.744 nan 8.210 nan 0.000 0.509 291 A N 5.529 128.281 122.820 -0.115 0.000 3.184 291 A HA 0.793 5.113 4.320 0.000 0.000 0.206 291 A C -1.088 176.467 177.584 -0.048 0.000 1.262 291 A CA -0.419 51.600 52.037 -0.030 0.000 0.891 291 A CB 1.042 20.067 19.000 0.041 0.000 1.526 291 A HN 0.662 nan 8.150 nan 0.000 0.508 292 C N -0.760 118.572 119.300 0.053 0.000 2.498 292 C HA 0.755 5.215 4.460 0.000 0.000 0.316 292 C C 0.909 176.055 174.990 0.259 0.000 1.209 292 C CA -0.310 58.745 59.018 0.060 0.000 1.518 292 C CB 0.780 28.424 27.740 -0.160 0.000 2.147 292 C HN 1.071 nan 8.230 nan 0.000 0.483 293 G N 2.332 111.251 108.800 0.199 0.000 2.522 293 G HA2 0.478 4.438 3.960 0.000 0.000 0.304 293 G HA3 0.478 4.438 3.960 0.000 0.000 0.304 293 G C -1.565 173.575 174.900 0.400 0.000 1.210 293 G CA -0.814 44.418 45.100 0.219 0.000 0.960 293 G HN 0.496 nan 8.290 nan 0.000 0.497 294 P HA -0.130 nan 4.420 nan 0.000 0.225 294 P C 1.197 178.665 177.300 0.280 0.000 1.141 294 P CA 1.885 65.076 63.100 0.151 0.000 0.774 294 P CB 0.196 31.915 31.700 0.031 0.000 0.760 295 T N -4.284 110.430 114.554 0.266 0.000 3.145 295 T HA 0.449 4.800 4.350 0.000 0.000 0.281 295 T C 1.064 175.843 174.700 0.132 0.000 1.003 295 T CA 0.325 62.544 62.100 0.199 0.000 0.901 295 T CB -0.809 68.126 68.868 0.111 0.000 1.112 295 T HN 0.212 nan 8.240 nan 0.000 0.535 296 G N 1.693 110.546 108.800 0.088 0.000 2.149 296 G HA2 -0.171 3.789 3.960 0.000 0.000 0.235 296 G HA3 -0.171 3.789 3.960 0.000 0.000 0.235 296 G C -0.473 174.405 174.900 -0.036 0.000 1.018 296 G CA 0.181 45.194 45.100 -0.144 0.000 0.728 296 G HN 0.789 nan 8.290 nan 0.000 0.508 297 E N -0.696 119.507 120.200 0.006 0.000 2.232 297 E HA 0.702 5.052 4.350 0.000 0.000 0.264 297 E C 0.440 176.989 176.600 -0.086 0.000 0.973 297 E CA -1.198 55.192 56.400 -0.016 0.000 0.849 297 E CB 1.555 31.253 29.700 -0.003 0.000 1.198 297 E HN 0.195 nan 8.360 nan 0.000 0.407 298 V N 2.265 122.059 119.914 -0.200 0.000 2.694 298 V HA 0.045 4.165 4.120 0.000 0.000 0.306 298 V C -0.295 175.618 176.094 -0.301 0.000 1.054 298 V CA 0.500 62.593 62.300 -0.344 0.000 1.161 298 V CB -0.377 31.116 31.823 -0.550 0.000 0.916 298 V HN 0.616 nan 8.190 nan 0.000 0.490 299 N N 2.239 120.697 118.700 -0.404 0.000 2.708 299 N HA 0.555 5.295 4.740 0.000 0.000 0.257 299 N C -1.537 173.645 175.510 -0.546 0.000 1.373 299 N CA -0.641 52.208 53.050 -0.334 0.000 0.843 299 N CB 1.478 39.920 38.487 -0.074 0.000 1.503 299 N HN 0.433 nan 8.380 nan 0.000 0.504 300 Y N 0.138 120.440 120.300 0.004 0.000 2.528 300 Y HA 0.841 5.392 4.550 0.000 0.000 0.335 300 Y C 0.187 176.100 175.900 0.021 0.000 1.093 300 Y CA -0.615 57.486 58.100 0.002 0.000 1.134 300 Y CB 1.824 40.281 38.460 -0.005 0.000 1.253 300 Y HN 0.610 nan 8.280 nan 0.000 0.478 301 A N 1.839 124.802 122.820 0.237 0.000 2.609 301 A HA 0.754 5.074 4.320 0.000 0.000 0.291 301 A C -2.121 175.543 177.584 0.134 0.000 1.096 301 A CA -0.755 51.372 52.037 0.149 0.000 0.684 301 A CB 1.403 20.471 19.000 0.113 0.000 1.282 301 A HN 0.705 nan 8.150 nan 0.000 0.412 302 L N 0.836 122.125 121.223 0.110 0.000 2.329 302 L HA 0.655 4.995 4.340 0.000 0.000 0.279 302 L C -0.183 176.760 176.870 0.122 0.000 1.014 302 L CA -0.266 54.636 54.840 0.103 0.000 0.814 302 L CB 1.699 43.804 42.059 0.076 0.000 1.257 302 L HN 0.917 nan 8.230 nan 0.000 0.424 303 E N 2.053 122.346 120.200 0.155 0.000 2.275 303 E HA 0.498 4.848 4.350 0.000 0.000 0.270 303 E C -0.867 175.862 176.600 0.215 0.000 0.882 303 E CA -0.719 55.796 56.400 0.193 0.000 0.758 303 E CB 2.088 31.941 29.700 0.255 0.000 1.195 303 E HN 0.675 nan 8.360 nan 0.000 0.419 304 G N 2.241 111.133 108.800 0.152 0.000 2.377 304 G HA2 0.572 4.532 3.960 0.000 0.000 0.316 304 G HA3 0.572 4.532 3.960 0.000 0.000 0.316 304 G C -0.753 174.160 174.900 0.022 0.000 1.115 304 G CA -0.338 44.808 45.100 0.078 0.000 0.952 304 G HN 0.462 nan 8.290 nan 0.000 0.441 305 A N 2.767 125.598 122.820 0.019 0.000 2.249 305 A HA 0.620 4.940 4.320 0.000 0.000 0.314 305 A C -0.360 176.886 177.584 -0.564 0.000 1.290 305 A CA -0.482 51.449 52.037 -0.177 0.000 0.893 305 A CB 1.256 20.485 19.000 0.382 0.000 1.165 305 A HN 0.695 nan 8.150 nan 0.000 0.530 306 V N 5.125 124.564 119.914 -0.792 0.000 2.294 306 V HA 0.170 4.290 4.120 0.000 0.000 0.272 306 V C 0.678 176.597 176.094 -0.293 0.000 1.027 306 V CA -0.315 61.665 62.300 -0.533 0.000 0.823 306 V CB -0.064 31.553 31.823 -0.344 0.000 1.030 306 V HN 0.862 nan 8.190 nan 0.000 0.457 307 F N 2.768 122.617 119.950 -0.169 0.000 2.085 307 F HA -0.161 4.367 4.527 0.000 0.000 0.299 307 F C 1.197 177.099 175.800 0.169 0.000 1.096 307 F CA 1.387 59.453 58.000 0.111 0.000 1.227 307 F CB -0.447 38.600 39.000 0.079 0.000 0.983 307 F HN 0.281 nan 8.300 nan 0.000 0.482 308 M N -1.628 118.126 119.600 0.257 0.000 2.393 308 M HA 0.580 5.060 4.480 0.000 0.000 0.316 308 M C 0.400 176.788 176.300 0.147 0.000 1.087 308 M CA -0.308 55.111 55.300 0.197 0.000 0.937 308 M CB 1.709 34.408 32.600 0.165 0.000 1.668 308 M HN 0.087 nan 8.290 nan 0.000 0.438 309 A N 2.069 124.975 122.820 0.144 0.000 1.587 309 A HA 0.504 4.824 4.320 0.000 0.000 0.144 309 A C 1.341 179.008 177.584 0.138 0.000 1.543 309 A CA 0.564 52.688 52.037 0.145 0.000 2.098 309 A CB -0.923 18.173 19.000 0.160 0.000 2.085 309 A HN 0.781 nan 8.150 nan 0.000 1.270 310 G N 0.367 109.263 108.800 0.160 0.000 2.448 310 G HA2 0.122 4.082 3.960 0.000 0.000 0.219 310 G HA3 0.122 4.082 3.960 0.000 0.000 0.219 310 G C 1.532 176.492 174.900 0.099 0.000 1.127 310 G CA 1.763 46.943 45.100 0.133 0.000 0.766 310 G HN 1.165 nan 8.290 nan 0.000 0.552 311 A N 0.671 123.548 122.820 0.094 0.000 1.972 311 A HA 0.010 4.330 4.320 0.000 0.000 0.219 311 A C 2.663 180.226 177.584 -0.036 0.000 1.169 311 A CA 2.125 54.185 52.037 0.038 0.000 0.635 311 A CB -0.574 18.448 19.000 0.036 0.000 0.810 311 A HN 0.303 nan 8.150 nan 0.000 0.446 312 S N -0.254 115.414 115.700 -0.053 0.000 2.353 312 S HA -0.177 4.293 4.470 0.000 0.000 0.222 312 S C 1.748 176.409 174.600 0.101 0.000 1.035 312 S CA 1.796 59.948 58.200 -0.079 0.000 1.025 312 S CB -0.451 62.762 63.200 0.021 0.000 0.902 312 S HN 0.498 nan 8.310 nan 0.000 0.440 313 I N 1.617 122.244 120.570 0.095 0.000 2.226 313 I HA -0.157 4.013 4.170 0.000 0.000 0.245 313 I C 2.471 178.633 176.117 0.074 0.000 1.100 313 I CA 1.250 62.606 61.300 0.093 0.000 1.374 313 I CB -0.784 37.261 38.000 0.076 0.000 1.057 313 I HN 0.260 nan 8.210 nan 0.000 0.413 314 Q N -0.850 118.993 119.800 0.070 0.000 2.135 314 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 314 Q C 2.114 178.152 176.000 0.064 0.000 0.981 314 Q CA 2.026 57.860 55.803 0.052 0.000 0.856 314 Q CB -0.325 28.446 28.738 0.056 0.000 0.902 314 Q HN 0.620 nan 8.270 nan 0.000 0.425 315 W N 0.689 121.916 121.300 -0.122 0.000 2.333 315 W HA -0.238 4.422 4.660 0.000 0.000 0.316 315 W C 1.510 177.975 176.519 -0.090 0.000 1.215 315 W CA 1.573 58.830 57.345 -0.146 0.000 1.278 315 W CB -0.476 28.805 29.460 -0.298 0.000 1.154 315 W HN 0.104 nan 8.180 nan 0.000 0.486 316 L N 0.341 121.508 121.223 -0.092 0.000 2.012 316 L HA -0.274 4.066 4.340 0.000 0.000 0.210 316 L C 2.869 179.572 176.870 -0.279 0.000 1.073 316 L CA 2.171 56.847 54.840 -0.274 0.000 0.748 316 L CB -1.002 41.029 42.059 -0.046 0.000 0.891 316 L HN 0.096 nan 8.230 nan 0.000 0.431 317 R N 0.173 120.582 120.500 -0.152 0.000 2.057 317 R HA -0.141 4.200 4.340 0.000 0.000 0.229 317 R C 1.477 177.691 176.300 -0.144 0.000 1.136 317 R CA 1.973 57.999 56.100 -0.124 0.000 0.952 317 R CB -0.185 30.081 30.300 -0.055 0.000 0.848 317 R HN 0.364 nan 8.270 nan 0.000 0.430 318 D N -0.781 119.539 120.400 -0.132 0.000 2.346 318 D HA -0.025 4.615 4.640 0.000 0.000 0.206 318 D C 1.126 177.331 176.300 -0.157 0.000 1.001 318 D CA 0.525 54.458 54.000 -0.112 0.000 0.871 318 D CB 0.408 41.176 40.800 -0.054 0.000 0.943 318 D HN 0.293 nan 8.370 nan 0.000 0.518 319 E N -0.368 119.659 120.200 -0.288 0.000 2.280 319 E HA 0.128 4.478 4.350 0.000 0.000 0.197 319 E C 1.727 178.052 176.600 -0.460 0.000 0.913 319 E CA 0.127 56.323 56.400 -0.341 0.000 0.995 319 E CB 0.148 29.585 29.700 -0.439 0.000 0.991 319 E HN -0.170 nan 8.360 nan 0.000 0.484 320 M N 0.417 119.550 119.600 -0.778 0.000 2.296 320 M HA 0.038 4.518 4.480 0.000 0.000 0.265 320 M C 0.917 176.977 176.300 -0.400 0.000 1.064 320 M CA 1.097 55.977 55.300 -0.699 0.000 1.109 320 M CB -0.296 31.725 32.600 -0.965 0.000 1.396 320 M HN 0.075 nan 8.290 nan 0.000 0.430 321 K N -1.575 118.622 120.400 -0.339 0.000 3.471 321 K HA -0.178 4.142 4.320 0.000 0.000 0.289 321 K C 1.004 177.480 176.600 -0.206 0.000 0.879 321 K CA 1.239 57.392 56.287 -0.222 0.000 1.257 321 K CB -2.002 30.394 32.500 -0.174 0.000 1.334 321 K HN 0.340 nan 8.250 nan 0.000 0.491 322 L N 0.759 121.829 121.223 -0.254 0.000 2.408 322 L HA -0.178 4.162 4.340 0.000 0.000 0.220 322 L C 1.208 177.893 176.870 -0.308 0.000 1.112 322 L CA 1.963 56.635 54.840 -0.279 0.000 0.782 322 L CB -1.415 40.460 42.059 -0.305 0.000 0.898 322 L HN 0.411 nan 8.230 nan 0.000 0.442 323 I N -5.962 114.491 120.570 -0.196 0.000 2.730 323 I HA 0.394 4.564 4.170 0.000 0.000 0.298 323 I C 0.718 176.834 176.117 -0.002 0.000 1.089 323 I CA -0.831 60.410 61.300 -0.099 0.000 1.041 323 I CB 1.355 39.342 38.000 -0.022 0.000 1.235 323 I HN -0.282 nan 8.210 nan 0.000 0.423 324 N N 1.764 120.527 118.700 0.104 0.000 2.173 324 N HA -0.038 4.702 4.740 0.000 0.000 0.184 324 N C -0.212 175.306 175.510 0.013 0.000 1.025 324 N CA 1.167 54.242 53.050 0.043 0.000 0.852 324 N CB -0.113 38.393 38.487 0.032 0.000 0.998 324 N HN 0.862 nan 8.380 nan 0.000 0.427 325 D N -1.272 119.144 120.400 0.027 0.000 2.780 325 D HA 0.472 5.113 4.640 0.000 0.000 0.242 325 D C 0.328 176.646 176.300 0.030 0.000 1.135 325 D CA -0.623 53.381 54.000 0.007 0.000 0.859 325 D CB 1.606 42.396 40.800 -0.017 0.000 1.530 325 D HN 0.027 nan 8.370 nan 0.000 0.493 326 A N 2.664 125.497 122.820 0.022 0.000 2.159 326 A HA -0.137 4.184 4.320 0.000 0.000 0.222 326 A C 1.974 179.587 177.584 0.049 0.000 1.163 326 A CA 2.452 54.510 52.037 0.035 0.000 0.664 326 A CB -1.470 17.547 19.000 0.028 0.000 0.803 326 A HN 0.921 nan 8.150 nan 0.000 0.470 327 Y N -1.803 118.519 120.300 0.036 0.000 2.466 327 Y HA 0.209 4.759 4.550 0.000 0.000 0.272 327 Y C 1.680 177.598 175.900 0.031 0.000 1.169 327 Y CA 0.769 58.887 58.100 0.030 0.000 1.285 327 Y CB -0.574 37.891 38.460 0.009 0.000 1.078 327 Y HN 0.457 nan 8.280 nan 0.000 0.523 328 D N -0.427 120.011 120.400 0.064 0.000 2.317 328 D HA -0.071 4.569 4.640 0.000 0.000 0.211 328 D C 2.270 178.747 176.300 0.294 0.000 0.966 328 D CA 1.410 55.461 54.000 0.086 0.000 0.876 328 D CB 0.082 40.964 40.800 0.137 0.000 0.927 328 D HN 0.516 nan 8.370 nan 0.000 0.519 329 S N 0.363 116.203 115.700 0.234 0.000 2.372 329 S HA -0.299 4.171 4.470 0.000 0.000 0.227 329 S C 1.906 176.568 174.600 0.104 0.000 1.044 329 S CA 1.194 59.514 58.200 0.201 0.000 1.050 329 S CB -0.484 62.770 63.200 0.091 0.000 0.901 329 S HN 0.356 nan 8.310 nan 0.000 0.447 330 E N 0.155 120.382 120.200 0.045 0.000 2.051 330 E HA -0.204 4.147 4.350 0.000 0.000 0.192 330 E C 1.921 178.483 176.600 -0.063 0.000 0.991 330 E CA 1.115 57.493 56.400 -0.036 0.000 0.799 330 E CB -0.273 29.448 29.700 0.034 0.000 0.748 330 E HN 0.623 nan 8.360 nan 0.000 0.449 331 Y N 0.557 120.739 120.300 -0.198 0.000 2.014 331 Y HA -0.333 4.217 4.550 0.000 0.000 0.272 331 Y C 1.880 177.560 175.900 -0.366 0.000 1.164 331 Y CA 2.252 60.145 58.100 -0.345 0.000 1.114 331 Y CB -0.817 37.267 38.460 -0.628 0.000 0.961 331 Y HN 0.053 nan 8.280 nan 0.000 0.489 332 F N 0.169 120.088 119.950 -0.052 0.000 2.069 332 F HA -0.214 4.313 4.527 0.000 0.000 0.298 332 F C 2.739 178.353 175.800 -0.310 0.000 1.113 332 F CA 1.596 59.465 58.000 -0.218 0.000 1.214 332 F CB -1.535 37.439 39.000 -0.044 0.000 0.978 332 F HN 0.187 nan 8.300 nan 0.000 0.474 333 A N -0.482 122.280 122.820 -0.096 0.000 2.032 333 A HA -0.218 4.102 4.320 0.000 0.000 0.221 333 A C 1.988 179.294 177.584 -0.463 0.000 1.165 333 A CA 2.140 53.935 52.037 -0.404 0.000 0.645 333 A CB -1.492 17.043 19.000 -0.775 0.000 0.807 333 A HN 0.439 nan 8.150 nan 0.000 0.453 334 T N -3.605 110.732 114.554 -0.361 0.000 3.235 334 T HA 0.272 4.622 4.350 0.000 0.000 0.251 334 T C 0.966 175.537 174.700 -0.216 0.000 1.060 334 T CA 0.303 62.254 62.100 -0.249 0.000 0.949 334 T CB -0.011 68.767 68.868 -0.151 0.000 1.020 334 T HN 0.478 nan 8.240 nan 0.000 0.564 335 K N 0.923 121.176 120.400 -0.245 0.000 2.353 335 K HA 0.264 4.584 4.320 0.000 0.000 0.195 335 K C 0.447 176.958 176.600 -0.149 0.000 1.031 335 K CA 0.082 56.239 56.287 -0.218 0.000 1.079 335 K CB 0.929 33.257 32.500 -0.286 0.000 0.857 335 K HN 0.483 nan 8.250 nan 0.000 0.535 336 V N -1.260 118.569 119.914 -0.141 0.000 2.864 336 V HA 0.278 4.398 4.120 0.000 0.000 0.314 336 V C 0.029 176.114 176.094 -0.016 0.000 1.073 336 V CA -0.973 61.278 62.300 -0.082 0.000 0.956 336 V CB 1.838 33.564 31.823 -0.162 0.000 1.023 336 V HN 0.019 nan 8.190 nan 0.000 0.435 337 Q N 1.922 121.749 119.800 0.045 0.000 2.247 337 Q HA 0.339 4.679 4.340 0.000 0.000 0.204 337 Q C -0.198 175.867 176.000 0.108 0.000 0.872 337 Q CA 0.157 56.005 55.803 0.076 0.000 0.951 337 Q CB 0.236 29.017 28.738 0.071 0.000 1.099 337 Q HN 1.029 nan 8.270 nan 0.000 0.501 338 N N -2.465 116.302 118.700 0.112 0.000 3.356 338 N HA -0.008 4.732 4.740 0.000 0.000 0.246 338 N C -0.178 175.435 175.510 0.171 0.000 1.480 338 N CA -0.341 52.781 53.050 0.119 0.000 0.877 338 N CB 0.150 38.700 38.487 0.106 0.000 1.431 338 N HN -0.102 nan 8.380 nan 0.000 0.500 339 T N -3.907 110.699 114.554 0.086 0.000 3.145 339 T HA 0.249 4.599 4.350 0.000 0.000 0.255 339 T C 0.224 174.835 174.700 -0.149 0.000 1.039 339 T CA 0.040 62.177 62.100 0.061 0.000 0.928 339 T CB -0.823 68.017 68.868 -0.047 0.000 1.029 339 T HN 0.624 nan 8.240 nan 0.000 0.554 340 N N 1.243 119.838 118.700 -0.174 0.000 2.708 340 N HA -0.185 4.555 4.740 0.000 0.000 0.249 340 N C 1.072 176.480 175.510 -0.169 0.000 1.097 340 N CA 1.430 54.329 53.050 -0.252 0.000 0.710 340 N CB -1.552 36.594 38.487 -0.568 0.000 1.032 340 N HN 1.084 nan 8.380 nan 0.000 0.551 341 G N -3.411 105.307 108.800 -0.137 0.000 2.157 341 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 341 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 341 G C 0.095 174.888 174.900 -0.179 0.000 0.979 341 G CA 0.215 45.241 45.100 -0.124 0.000 0.650 341 G HN 0.528 nan 8.290 nan 0.000 0.529 342 V N 0.019 119.805 119.914 -0.213 0.000 2.785 342 V HA 0.733 4.853 4.120 0.000 0.000 0.300 342 V C 0.015 175.927 176.094 -0.302 0.000 1.062 342 V CA -0.440 61.783 62.300 -0.129 0.000 1.029 342 V CB 1.296 33.100 31.823 -0.031 0.000 1.024 342 V HN 0.226 nan 8.190 nan 0.000 0.477 343 Y N 0.765 121.184 120.300 0.198 0.000 2.470 343 Y HA 0.605 5.155 4.550 0.000 0.000 0.341 343 Y C -0.301 175.757 175.900 0.263 0.000 1.021 343 Y CA -0.844 57.426 58.100 0.282 0.000 1.025 343 Y CB 2.286 40.922 38.460 0.294 0.000 1.266 343 Y HN 0.332 nan 8.280 nan 0.000 0.448 344 V N 3.879 124.082 119.914 0.482 0.000 2.417 344 V HA 0.485 4.605 4.120 0.000 0.000 0.291 344 V C -0.653 175.674 176.094 0.387 0.000 1.024 344 V CA -0.913 61.580 62.300 0.320 0.000 0.861 344 V CB 1.542 33.522 31.823 0.261 0.000 0.985 344 V HN 0.515 nan 8.190 nan 0.000 0.436 345 V N 7.179 127.201 119.914 0.181 0.000 2.250 345 V HA 0.281 4.401 4.120 0.000 0.000 0.268 345 V C -1.909 174.154 176.094 -0.051 0.000 1.043 345 V CA -1.413 60.952 62.300 0.107 0.000 0.814 345 V CB 1.443 33.255 31.823 -0.018 0.000 1.072 345 V HN 0.797 nan 8.190 nan 0.000 0.451 346 P HA 0.069 nan 4.420 nan 0.000 0.262 346 P C 0.627 178.022 177.300 0.158 0.000 1.647 346 P CA 0.182 63.449 63.100 0.277 0.000 0.865 346 P CB -0.034 31.959 31.700 0.488 0.000 1.834 347 A N -0.324 122.376 122.820 -0.201 0.000 3.033 347 A HA 0.166 4.486 4.320 0.000 0.000 0.250 347 A C 0.890 178.365 177.584 -0.181 0.000 1.633 347 A CA -0.424 51.544 52.037 -0.115 0.000 1.290 347 A CB -1.565 17.344 19.000 -0.152 0.000 1.048 347 A HN 0.074 nan 8.150 nan 0.000 0.648 348 F N 0.280 120.156 119.950 -0.124 0.000 2.216 348 F HA -0.104 4.424 4.527 0.000 0.000 0.300 348 F C 2.237 177.968 175.800 -0.116 0.000 1.085 348 F CA 1.829 59.719 58.000 -0.184 0.000 1.326 348 F CB -0.433 38.394 39.000 -0.288 0.000 1.027 348 F HN 0.442 nan 8.300 nan 0.000 0.497 349 T N -2.289 112.344 114.554 0.131 0.000 3.331 349 T HA 0.638 4.988 4.350 0.000 0.000 0.282 349 T C 0.603 175.386 174.700 0.139 0.000 1.010 349 T CA -0.039 62.093 62.100 0.054 0.000 0.928 349 T CB -0.186 68.625 68.868 -0.095 0.000 1.154 349 T HN 0.547 nan 8.240 nan 0.000 0.516 350 G N 1.191 110.070 108.800 0.131 0.000 2.660 350 G HA2 -0.088 3.872 3.960 0.000 0.000 0.215 350 G HA3 -0.088 3.872 3.960 0.000 0.000 0.215 350 G C -0.253 174.750 174.900 0.173 0.000 1.345 350 G CA -0.324 44.868 45.100 0.154 0.000 0.877 350 G HN 0.232 nan 8.290 nan 0.000 0.549 351 L N 1.322 122.591 121.223 0.076 0.000 2.129 351 L HA 0.610 4.950 4.340 0.000 0.000 0.200 351 L C 2.176 178.641 176.870 -0.675 0.000 1.159 351 L CA 3.148 57.897 54.840 -0.151 0.000 0.795 351 L CB -1.612 40.391 42.059 -0.094 0.000 0.951 351 L HN 2.688 nan 8.230 nan 0.000 0.463 352 G N -1.764 106.452 108.800 -0.975 0.000 2.612 352 G HA2 0.147 4.107 3.960 0.000 0.000 0.686 352 G HA3 0.147 4.107 3.960 0.000 0.000 0.686 352 G C -0.309 173.545 174.900 -1.742 0.000 1.274 352 G CA -0.499 43.375 45.100 -2.044 0.000 0.849 352 G HN 0.651 nan 8.290 nan 0.000 0.595 353 A N 0.977 122.630 122.820 -1.946 0.000 2.531 353 A HA 0.611 4.931 4.320 0.000 0.000 0.236 353 A C -0.732 176.407 177.584 -0.743 0.000 1.062 353 A CA 0.172 51.477 52.037 -1.219 0.000 0.760 353 A CB 0.292 19.013 19.000 -0.466 0.000 0.995 353 A HN 0.795 nan 8.150 nan 0.000 0.501 354 P HA 0.183 nan 4.420 nan 0.000 0.266 354 P C -0.334 176.583 177.300 -0.640 0.000 1.561 354 P CA 0.315 63.023 63.100 -0.653 0.000 1.089 354 P CB 0.020 31.444 31.700 -0.460 0.000 1.534 355 Y N -1.676 118.409 120.300 -0.357 0.000 2.301 355 Y HA 0.143 4.693 4.550 0.000 0.000 0.295 355 Y C 0.653 176.561 175.900 0.014 0.000 1.126 355 Y CA 0.094 58.109 58.100 -0.143 0.000 1.154 355 Y CB -0.892 37.464 38.460 -0.173 0.000 1.075 355 Y HN -0.130 nan 8.280 nan 0.000 0.534 356 W N 1.743 123.127 121.300 0.140 0.000 5.822 356 W HA -0.211 4.449 4.660 0.000 0.000 0.422 356 W C -0.654 175.948 176.519 0.138 0.000 1.673 356 W CA 0.275 57.683 57.345 0.105 0.000 0.989 356 W CB -1.217 28.317 29.460 0.124 0.000 2.899 356 W HN 0.070 nan 8.180 nan 0.000 1.375 357 D N 1.064 121.596 120.400 0.220 0.000 2.479 357 D HA 0.253 4.893 4.640 0.000 0.000 0.247 357 D C -0.848 175.540 176.300 0.147 0.000 1.119 357 D CA -2.297 51.820 54.000 0.194 0.000 0.922 357 D CB 0.983 41.863 40.800 0.133 0.000 1.014 357 D HN -0.080 nan 8.370 nan 0.000 0.510 358 P HA -0.112 nan 4.420 nan 0.000 0.222 358 P C 0.622 177.805 177.300 -0.194 0.000 1.147 358 P CA 0.836 63.862 63.100 -0.123 0.000 0.790 358 P CB -0.019 31.417 31.700 -0.440 0.000 0.780 359 Y N -0.423 119.940 120.300 0.104 0.000 2.466 359 Y HA 0.365 4.915 4.550 0.000 0.000 0.272 359 Y C 1.613 177.604 175.900 0.150 0.000 1.169 359 Y CA -0.418 57.755 58.100 0.122 0.000 1.285 359 Y CB -0.676 37.862 38.460 0.130 0.000 1.078 359 Y HN -0.106 nan 8.280 nan 0.000 0.523 360 A N 1.190 124.141 122.820 0.218 0.000 2.351 360 A HA 0.645 4.965 4.320 0.000 0.000 0.257 360 A C 0.232 177.859 177.584 0.072 0.000 1.087 360 A CA -0.451 51.670 52.037 0.140 0.000 0.798 360 A CB 0.493 19.508 19.000 0.025 0.000 1.033 360 A HN 0.141 nan 8.150 nan 0.000 0.488 361 R N 0.226 120.705 120.500 -0.036 0.000 2.837 361 R HA 0.528 4.868 4.340 0.000 0.000 0.271 361 R C 0.264 176.294 176.300 -0.451 0.000 0.993 361 R CA -0.261 55.708 56.100 -0.219 0.000 0.931 361 R CB 1.355 31.527 30.300 -0.214 0.000 1.206 361 R HN 0.920 nan 8.270 nan 0.000 0.474 362 G N -0.097 108.261 108.800 -0.737 0.000 2.594 362 G HA2 0.490 4.450 3.960 0.000 0.000 0.243 362 G HA3 0.490 4.450 3.960 0.000 0.000 0.243 362 G C -0.810 173.644 174.900 -0.744 0.000 1.229 362 G CA 0.115 44.648 45.100 -0.946 0.000 0.843 362 G HN 0.627 nan 8.290 nan 0.000 0.578 363 A N 0.417 122.879 122.820 -0.597 0.000 2.604 363 A HA 0.682 5.002 4.320 0.000 0.000 0.295 363 A C -1.004 176.192 177.584 -0.647 0.000 1.067 363 A CA -0.633 51.002 52.037 -0.670 0.000 0.683 363 A CB 1.177 19.687 19.000 -0.817 0.000 1.281 363 A HN 0.696 nan 8.150 nan 0.000 0.407 364 I N 1.273 121.406 120.570 -0.728 0.000 2.418 364 I HA 0.540 4.710 4.170 0.000 0.000 0.287 364 I C -1.269 174.469 176.117 -0.631 0.000 1.008 364 I CA -0.238 60.770 61.300 -0.487 0.000 1.104 364 I CB 1.469 39.351 38.000 -0.196 0.000 1.264 364 I HN 0.522 nan 8.210 nan 0.000 0.438 365 F N 2.337 122.299 119.950 0.020 0.000 2.523 365 F HA 0.645 5.172 4.527 0.000 0.000 0.329 365 F C 1.119 176.951 175.800 0.053 0.000 1.061 365 F CA -0.958 57.058 58.000 0.028 0.000 0.967 365 F CB 1.793 40.823 39.000 0.050 0.000 1.218 365 F HN 0.633 nan 8.300 nan 0.000 0.480 366 G N 1.992 110.932 108.800 0.234 0.000 2.272 366 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 366 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 366 G C -0.536 174.393 174.900 0.047 0.000 1.067 366 G CA -0.504 44.673 45.100 0.129 0.000 0.902 366 G HN 0.530 nan 8.290 nan 0.000 0.500 367 L N 1.331 122.571 121.223 0.030 0.000 2.319 367 L HA 0.550 4.890 4.340 0.000 0.000 0.280 367 L C 1.158 178.025 176.870 -0.004 0.000 1.099 367 L CA 0.344 55.184 54.840 -0.000 0.000 0.828 367 L CB 0.990 43.044 42.059 -0.008 0.000 1.150 367 L HN 0.487 nan 8.230 nan 0.000 0.442 368 T N -0.635 113.906 114.554 -0.020 0.000 2.916 368 T HA 0.373 4.723 4.350 0.000 0.000 0.292 368 T C 1.014 175.705 174.700 -0.016 0.000 1.055 368 T CA -0.943 61.145 62.100 -0.019 0.000 1.009 368 T CB 2.022 70.876 68.868 -0.024 0.000 1.118 368 T HN 0.491 nan 8.240 nan 0.000 0.497 369 R N 0.831 121.327 120.500 -0.008 0.000 2.133 369 R HA -0.082 4.259 4.340 0.000 0.000 0.247 369 R C 2.013 178.315 176.300 0.005 0.000 1.151 369 R CA 1.877 57.977 56.100 -0.000 0.000 0.971 369 R CB -0.785 29.516 30.300 0.001 0.000 0.866 369 R HN 0.881 nan 8.270 nan 0.000 0.447 370 G N 0.118 108.917 108.800 -0.002 0.000 3.314 370 G HA2 0.165 4.125 3.960 0.000 0.000 0.238 370 G HA3 0.165 4.125 3.960 0.000 0.000 0.238 370 G C 0.027 174.946 174.900 0.031 0.000 1.184 370 G CA -0.296 44.814 45.100 0.016 0.000 0.806 370 G HN -0.029 nan 8.290 nan 0.000 0.536 371 V N 2.004 121.923 119.914 0.007 0.000 2.461 371 V HA 0.260 4.380 4.120 0.000 0.000 0.275 371 V C 0.071 176.279 176.094 0.190 0.000 1.047 371 V CA -0.749 61.577 62.300 0.043 0.000 0.955 371 V CB 0.726 32.525 31.823 -0.040 0.000 0.988 371 V HN 0.623 nan 8.190 nan 0.000 0.471 372 N N 4.375 123.322 118.700 0.412 0.000 2.592 372 N HA 0.639 5.380 4.740 0.000 0.000 0.292 372 N C 0.912 176.448 175.510 0.043 0.000 1.260 372 N CA -0.210 52.913 53.050 0.122 0.000 0.910 372 N CB 1.153 39.641 38.487 0.001 0.000 1.257 372 N HN 0.435 nan 8.380 nan 0.000 0.569 373 A N 0.350 123.134 122.820 -0.059 0.000 1.884 373 A HA -0.305 4.015 4.320 0.000 0.000 0.219 373 A C 1.692 179.185 177.584 -0.151 0.000 1.197 373 A CA 2.045 54.014 52.037 -0.114 0.000 0.637 373 A CB -1.349 17.544 19.000 -0.179 0.000 0.827 373 A HN 0.757 nan 8.150 nan 0.000 0.450 374 N N -0.057 118.510 118.700 -0.220 0.000 2.036 374 N HA -0.234 4.507 4.740 0.000 0.000 0.199 374 N C 1.412 176.794 175.510 -0.214 0.000 1.036 374 N CA 2.215 55.117 53.050 -0.246 0.000 0.870 374 N CB -1.096 37.206 38.487 -0.309 0.000 1.055 374 N HN 0.816 nan 8.380 nan 0.000 0.436 375 H N 0.238 119.273 119.070 -0.058 0.000 2.390 375 H HA -0.018 4.538 4.556 0.000 0.000 0.298 375 H C 2.049 177.353 175.328 -0.041 0.000 1.106 375 H CA 1.255 57.272 56.048 -0.053 0.000 1.297 375 H CB -0.199 29.540 29.762 -0.039 0.000 1.375 375 H HN 0.251 nan 8.280 nan 0.000 0.509 376 I N 0.154 120.780 120.570 0.094 0.000 2.252 376 I HA -0.200 3.971 4.170 0.000 0.000 0.245 376 I C 2.067 178.215 176.117 0.052 0.000 1.102 376 I CA 1.081 62.424 61.300 0.072 0.000 1.385 376 I CB -0.217 37.818 38.000 0.058 0.000 1.064 376 I HN 0.242 nan 8.210 nan 0.000 0.414 377 I N 0.827 121.388 120.570 -0.015 0.000 2.252 377 I HA -0.267 3.903 4.170 0.000 0.000 0.245 377 I C 2.849 178.939 176.117 -0.044 0.000 1.102 377 I CA 1.326 62.608 61.300 -0.031 0.000 1.385 377 I CB -0.388 37.556 38.000 -0.094 0.000 1.064 377 I HN 0.230 nan 8.210 nan 0.000 0.414 378 R N 1.596 122.037 120.500 -0.098 0.000 2.092 378 R HA -0.117 4.223 4.340 0.000 0.000 0.231 378 R C 2.294 178.567 176.300 -0.045 0.000 1.119 378 R CA 1.481 57.482 56.100 -0.164 0.000 0.970 378 R CB -0.240 29.935 30.300 -0.209 0.000 0.864 378 R HN 0.297 nan 8.270 nan 0.000 0.440 379 A N 0.057 122.888 122.820 0.018 0.000 1.969 379 A HA -0.084 4.236 4.320 0.000 0.000 0.218 379 A C 2.117 179.782 177.584 0.135 0.000 1.169 379 A CA 1.785 53.870 52.037 0.080 0.000 0.635 379 A CB -0.767 18.301 19.000 0.114 0.000 0.810 379 A HN 0.453 nan 8.150 nan 0.000 0.445 380 T N 0.598 115.226 114.554 0.123 0.000 2.788 380 T HA -0.082 4.268 4.350 0.000 0.000 0.268 380 T C 1.769 176.541 174.700 0.121 0.000 1.044 380 T CA 1.418 63.613 62.100 0.159 0.000 1.139 380 T CB -0.343 68.628 68.868 0.171 0.000 0.867 380 T HN 0.399 nan 8.240 nan 0.000 0.454 381 L N 0.753 122.021 121.223 0.076 0.000 2.005 381 L HA -0.055 4.285 4.340 0.000 0.000 0.207 381 L C 2.696 179.551 176.870 -0.025 0.000 1.072 381 L CA 1.461 56.348 54.840 0.077 0.000 0.744 381 L CB -0.797 41.385 42.059 0.205 0.000 0.895 381 L HN 0.328 nan 8.230 nan 0.000 0.433 382 E N 0.647 120.751 120.200 -0.160 0.000 2.171 382 E HA -0.223 4.127 4.350 0.000 0.000 0.197 382 E C 2.272 178.581 176.600 -0.486 0.000 0.997 382 E CA 1.717 57.838 56.400 -0.464 0.000 0.810 382 E CB -0.174 29.236 29.700 -0.484 0.000 0.738 382 E HN 0.601 nan 8.360 nan 0.000 0.467 383 S N 1.275 116.937 115.700 -0.064 0.000 2.368 383 S HA -0.164 4.306 4.470 0.000 0.000 0.225 383 S C 2.120 176.662 174.600 -0.096 0.000 1.030 383 S CA 0.759 58.991 58.200 0.053 0.000 0.999 383 S CB -0.575 62.843 63.200 0.363 0.000 0.844 383 S HN 0.186 nan 8.310 nan 0.000 0.459 384 I N 2.622 123.185 120.570 -0.011 0.000 2.118 384 I HA -0.267 3.903 4.170 0.000 0.000 0.241 384 I C 3.122 179.233 176.117 -0.010 0.000 1.070 384 I CA 1.497 62.823 61.300 0.043 0.000 1.327 384 I CB -0.885 37.180 38.000 0.108 0.000 1.034 384 I HN 0.435 nan 8.210 nan 0.000 0.405 385 A N 0.171 122.937 122.820 -0.090 0.000 1.908 385 A HA -0.242 4.078 4.320 0.000 0.000 0.218 385 A C 2.183 179.626 177.584 -0.236 0.000 1.181 385 A CA 1.569 53.531 52.037 -0.126 0.000 0.627 385 A CB -0.968 18.008 19.000 -0.040 0.000 0.818 385 A HN 0.367 nan 8.150 nan 0.000 0.445 386 Y N 0.144 120.266 120.300 -0.297 0.000 2.097 386 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 386 Y C 2.732 178.342 175.900 -0.484 0.000 1.152 386 Y CA 1.426 59.120 58.100 -0.678 0.000 1.136 386 Y CB -1.107 36.164 38.460 -1.982 0.000 0.975 386 Y HN 0.443 nan 8.280 nan 0.000 0.498 387 Q N -1.099 118.566 119.800 -0.226 0.000 2.152 387 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 387 Q C 2.076 178.072 176.000 -0.008 0.000 0.985 387 Q CA 2.140 57.956 55.803 0.022 0.000 0.863 387 Q CB -0.392 28.370 28.738 0.041 0.000 0.904 387 Q HN 0.430 nan 8.270 nan 0.000 0.422 388 T N 0.033 114.553 114.554 -0.056 0.000 2.951 388 T HA -0.105 4.245 4.350 0.000 0.000 0.268 388 T C 1.647 176.305 174.700 -0.070 0.000 1.073 388 T CA 1.118 63.171 62.100 -0.079 0.000 1.134 388 T CB -0.063 68.767 68.868 -0.062 0.000 0.884 388 T HN 0.249 nan 8.240 nan 0.000 0.479 389 R N 1.214 121.669 120.500 -0.074 0.000 2.090 389 R HA -0.059 4.281 4.340 0.000 0.000 0.228 389 R C 1.749 178.034 176.300 -0.024 0.000 1.110 389 R CA 1.465 57.486 56.100 -0.131 0.000 0.973 389 R CB -0.278 29.832 30.300 -0.317 0.000 0.869 389 R HN 0.140 nan 8.270 nan 0.000 0.440 390 D N 0.097 120.570 120.400 0.122 0.000 2.092 390 D HA -0.173 4.467 4.640 0.000 0.000 0.193 390 D C 1.941 178.255 176.300 0.023 0.000 0.994 390 D CA 2.025 56.136 54.000 0.185 0.000 0.828 390 D CB -0.313 40.644 40.800 0.263 0.000 0.963 390 D HN 0.273 nan 8.370 nan 0.000 0.450 391 V N -0.355 119.541 119.914 -0.030 0.000 2.453 391 V HA -0.084 4.036 4.120 0.000 0.000 0.247 391 V C 2.381 178.453 176.094 -0.037 0.000 1.048 391 V CA 0.991 63.257 62.300 -0.057 0.000 1.049 391 V CB -0.853 30.921 31.823 -0.082 0.000 0.672 391 V HN 0.139 nan 8.190 nan 0.000 0.457 392 L N 0.876 122.073 121.223 -0.044 0.000 2.043 392 L HA -0.217 4.123 4.340 0.000 0.000 0.212 392 L C 2.740 179.588 176.870 -0.037 0.000 1.075 392 L CA 2.638 57.450 54.840 -0.047 0.000 0.752 392 L CB -0.492 41.528 42.059 -0.066 0.000 0.891 392 L HN 0.459 nan 8.230 nan 0.000 0.432 393 E N -0.448 119.735 120.200 -0.028 0.000 2.107 393 E HA -0.164 4.186 4.350 0.000 0.000 0.191 393 E C 2.203 178.802 176.600 -0.002 0.000 0.982 393 E CA 0.866 57.258 56.400 -0.013 0.000 0.809 393 E CB -0.273 29.431 29.700 0.008 0.000 0.756 393 E HN 0.684 nan 8.360 nan 0.000 0.459 394 A N 1.852 124.671 122.820 -0.001 0.000 1.865 394 A HA -0.255 4.065 4.320 0.000 0.000 0.217 394 A C 2.247 179.836 177.584 0.008 0.000 1.191 394 A CA 1.894 53.934 52.037 0.004 0.000 0.623 394 A CB -0.623 18.376 19.000 -0.002 0.000 0.826 394 A HN 0.282 nan 8.150 nan 0.000 0.444 395 M N -0.391 119.212 119.600 0.004 0.000 2.082 395 M HA -0.293 4.187 4.480 0.000 0.000 0.258 395 M C 2.168 178.466 176.300 -0.002 0.000 1.069 395 M CA 2.401 57.706 55.300 0.007 0.000 1.102 395 M CB -0.376 32.226 32.600 0.003 0.000 1.336 395 M HN 0.524 nan 8.290 nan 0.000 0.404 396 Q N -0.216 119.575 119.800 -0.015 0.000 2.119 396 Q HA -0.098 4.243 4.340 0.000 0.000 0.201 396 Q C 2.205 178.197 176.000 -0.014 0.000 0.972 396 Q CA 1.478 57.266 55.803 -0.025 0.000 0.847 396 Q CB -0.331 28.383 28.738 -0.040 0.000 0.903 396 Q HN 0.752 nan 8.270 nan 0.000 0.433 397 A N 1.492 124.310 122.820 -0.004 0.000 1.841 397 A HA -0.220 4.100 4.320 0.000 0.000 0.214 397 A C 1.702 179.289 177.584 0.004 0.000 1.195 397 A CA 1.723 53.762 52.037 0.002 0.000 0.611 397 A CB -0.590 18.415 19.000 0.010 0.000 0.835 397 A HN 0.203 nan 8.150 nan 0.000 0.443 398 D N -0.037 120.369 120.400 0.010 0.000 2.133 398 D HA -0.140 4.500 4.640 0.000 0.000 0.195 398 D C 2.465 178.769 176.300 0.007 0.000 0.997 398 D CA 1.962 55.969 54.000 0.012 0.000 0.840 398 D CB -0.206 40.608 40.800 0.023 0.000 0.947 398 D HN 0.573 nan 8.370 nan 0.000 0.452 399 S N -1.340 114.363 115.700 0.004 0.000 2.446 399 S HA 0.152 4.622 4.470 0.000 0.000 0.225 399 S C 1.860 176.458 174.600 -0.005 0.000 1.016 399 S CA 1.035 59.236 58.200 0.001 0.000 0.943 399 S CB 0.315 63.514 63.200 -0.001 0.000 0.786 399 S HN 0.325 nan 8.310 nan 0.000 0.508 400 G N 0.761 109.556 108.800 -0.009 0.000 2.148 400 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 400 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 400 G C -0.094 174.793 174.900 -0.021 0.000 0.981 400 G CA 0.387 45.480 45.100 -0.011 0.000 0.670 400 G HN 0.588 nan 8.290 nan 0.000 0.528 401 I N 0.086 120.638 120.570 -0.030 0.000 2.433 401 I HA 0.494 4.664 4.170 0.000 0.000 0.292 401 I C 0.447 176.510 176.117 -0.089 0.000 1.001 401 I CA -1.216 60.053 61.300 -0.052 0.000 1.119 401 I CB 1.720 39.695 38.000 -0.042 0.000 1.289 401 I HN 0.149 nan 8.210 nan 0.000 0.438 402 R N 6.544 126.959 120.500 -0.141 0.000 2.196 402 R HA 0.490 4.830 4.340 0.000 0.000 0.340 402 R C -1.487 174.569 176.300 -0.406 0.000 1.043 402 R CA -0.379 55.573 56.100 -0.248 0.000 0.883 402 R CB 0.465 30.596 30.300 -0.281 0.000 1.078 402 R HN 0.458 nan 8.270 nan 0.000 0.462 403 L N 4.606 125.647 121.223 -0.303 0.000 2.380 403 L HA 0.168 4.508 4.340 0.000 0.000 0.273 403 L C 1.151 177.830 176.870 -0.318 0.000 1.138 403 L CA 0.243 54.939 54.840 -0.241 0.000 0.832 403 L CB 0.910 42.911 42.059 -0.097 0.000 1.124 403 L HN 0.738 nan 8.230 nan 0.000 0.454 404 H N 2.193 121.263 119.070 -0.000 0.000 2.431 404 H HA 0.421 4.978 4.556 0.000 0.000 0.295 404 H C 0.272 175.602 175.328 0.003 0.000 1.038 404 H CA 0.783 56.831 56.048 -0.000 0.000 1.360 404 H CB 0.407 30.169 29.762 -0.001 0.000 1.433 404 H HN 0.618 nan 8.280 nan 0.000 0.536 405 A N 0.649 123.539 122.820 0.116 0.000 2.566 405 A HA 0.544 4.864 4.320 0.000 0.000 0.292 405 A C -1.423 176.195 177.584 0.058 0.000 1.112 405 A CA -0.591 51.496 52.037 0.082 0.000 0.707 405 A CB 1.920 20.964 19.000 0.074 0.000 1.302 405 A HN 0.148 nan 8.150 nan 0.000 0.409 406 L N 1.433 122.693 121.223 0.062 0.000 2.372 406 L HA 0.556 4.896 4.340 0.000 0.000 0.273 406 L C -0.423 176.495 176.870 0.081 0.000 0.989 406 L CA -0.584 54.290 54.840 0.057 0.000 0.841 406 L CB 1.385 43.475 42.059 0.051 0.000 1.225 406 L HN 0.955 nan 8.230 nan 0.000 0.414 407 R N 4.202 124.745 120.500 0.072 0.000 2.216 407 R HA 0.511 4.851 4.340 0.000 0.000 0.332 407 R C -0.761 175.600 176.300 0.102 0.000 1.056 407 R CA -0.243 55.906 56.100 0.082 0.000 0.901 407 R CB 0.679 31.015 30.300 0.060 0.000 1.039 407 R HN 0.472 nan 8.270 nan 0.000 0.456 408 V N 0.734 120.731 119.914 0.139 0.000 3.204 408 V HA 0.876 4.996 4.120 0.000 0.000 0.316 408 V C -0.882 175.318 176.094 0.176 0.000 1.160 408 V CA -0.394 62.027 62.300 0.202 0.000 1.044 408 V CB 2.118 34.133 31.823 0.320 0.000 1.136 408 V HN 1.009 nan 8.190 nan 0.000 0.455 409 D N -1.898 118.639 120.400 0.228 0.000 2.807 409 D HA 0.664 5.304 4.640 0.000 0.000 0.279 409 D C -0.367 176.075 176.300 0.237 0.000 1.247 409 D CA 0.163 54.270 54.000 0.178 0.000 0.749 409 D CB 0.864 41.736 40.800 0.121 0.000 1.264 409 D HN 2.080 nan 8.370 nan 0.000 0.421 410 G N -1.828 107.076 108.800 0.173 0.000 2.406 410 G HA2 0.447 4.407 3.960 0.000 0.000 0.680 410 G HA3 0.447 4.407 3.960 0.000 0.000 0.680 410 G C 0.580 175.561 174.900 0.135 0.000 1.338 410 G CA -0.056 45.154 45.100 0.182 0.000 0.941 410 G HN 1.249 nan 8.290 nan 0.000 0.633 411 G N -0.265 108.605 108.800 0.118 0.000 2.448 411 G HA2 0.348 4.308 3.960 0.000 0.000 0.218 411 G HA3 0.348 4.308 3.960 0.000 0.000 0.218 411 G C 1.921 176.857 174.900 0.060 0.000 1.135 411 G CA 2.151 47.300 45.100 0.082 0.000 0.784 411 G HN 1.926 nan 8.290 nan 0.000 0.543 412 A N 0.675 123.534 122.820 0.067 0.000 2.168 412 A HA 0.166 4.486 4.320 0.000 0.000 0.215 412 A C 2.492 180.021 177.584 -0.093 0.000 1.152 412 A CA 1.519 53.562 52.037 0.010 0.000 0.716 412 A CB -0.420 18.607 19.000 0.044 0.000 0.794 412 A HN 0.865 nan 8.150 nan 0.000 0.465 413 V N -3.103 116.769 119.914 -0.069 0.000 3.141 413 V HA 0.083 4.203 4.120 0.000 0.000 0.265 413 V C 2.180 178.244 176.094 -0.050 0.000 1.126 413 V CA 1.474 63.698 62.300 -0.127 0.000 1.141 413 V CB -1.056 30.741 31.823 -0.044 0.000 0.743 413 V HN 0.443 nan 8.190 nan 0.000 0.492 414 A N 0.944 123.762 122.820 -0.004 0.000 2.019 414 A HA -0.163 4.157 4.320 0.000 0.000 0.219 414 A C 1.524 179.124 177.584 0.027 0.000 1.164 414 A CA 1.428 53.483 52.037 0.029 0.000 0.644 414 A CB -1.097 17.924 19.000 0.035 0.000 0.805 414 A HN 0.737 nan 8.150 nan 0.000 0.449 415 N N 0.772 119.465 118.700 -0.012 0.000 2.400 415 N HA 0.024 4.764 4.740 0.000 0.000 0.267 415 N C 0.791 176.288 175.510 -0.022 0.000 1.208 415 N CA -0.207 52.849 53.050 0.011 0.000 0.951 415 N CB 0.170 38.674 38.487 0.028 0.000 1.227 415 N HN 0.356 nan 8.380 nan 0.000 0.488 416 N N 2.834 121.575 118.700 0.068 0.000 2.069 416 N HA -0.217 4.523 4.740 0.000 0.000 0.191 416 N C 1.388 176.902 175.510 0.006 0.000 1.031 416 N CA 1.037 54.142 53.050 0.092 0.000 0.852 416 N CB -0.241 38.385 38.487 0.233 0.000 1.018 416 N HN 0.560 nan 8.380 nan 0.000 0.423 417 F N 2.728 122.659 119.950 -0.032 0.000 2.027 417 F HA -0.237 4.291 4.527 0.000 0.000 0.297 417 F C 2.380 178.141 175.800 -0.065 0.000 1.129 417 F CA 1.363 59.345 58.000 -0.030 0.000 1.195 417 F CB -0.774 38.201 39.000 -0.041 0.000 0.960 417 F HN -0.033 nan 8.300 nan 0.000 0.485 418 L N -0.224 120.888 121.223 -0.184 0.000 2.013 418 L HA -0.303 4.037 4.340 0.000 0.000 0.212 418 L C 2.419 179.040 176.870 -0.416 0.000 1.073 418 L CA 1.951 56.620 54.840 -0.285 0.000 0.753 418 L CB -0.551 41.419 42.059 -0.147 0.000 0.890 418 L HN 0.325 nan 8.230 nan 0.000 0.432 419 M N -0.898 118.369 119.600 -0.555 0.000 2.084 419 M HA -0.239 4.241 4.480 0.000 0.000 0.259 419 M C 2.197 178.026 176.300 -0.785 0.000 1.072 419 M CA 1.624 56.382 55.300 -0.904 0.000 1.107 419 M CB -1.646 30.027 32.600 -1.544 0.000 1.299 419 M HN 0.221 nan 8.290 nan 0.000 0.413 420 Q N -0.364 119.088 119.800 -0.581 0.000 2.077 420 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 420 Q C 2.100 177.965 176.000 -0.225 0.000 0.989 420 Q CA 1.673 57.377 55.803 -0.164 0.000 0.853 420 Q CB -0.880 27.873 28.738 0.024 0.000 0.907 420 Q HN 0.478 nan 8.270 nan 0.000 0.418 421 F N 1.312 120.968 119.950 -0.489 0.000 2.043 421 F HA -0.320 4.207 4.527 0.000 0.000 0.297 421 F C 2.537 178.121 175.800 -0.359 0.000 1.121 421 F CA 2.343 60.033 58.000 -0.515 0.000 1.199 421 F CB -0.590 37.871 39.000 -0.898 0.000 0.968 421 F HN 0.158 nan 8.300 nan 0.000 0.478 422 Q N 0.395 119.981 119.800 -0.357 0.000 2.096 422 Q HA -0.256 4.084 4.340 0.000 0.000 0.208 422 Q C 2.456 178.270 176.000 -0.310 0.000 0.993 422 Q CA 2.524 58.134 55.803 -0.321 0.000 0.862 422 Q CB -0.959 27.651 28.738 -0.212 0.000 0.915 422 Q HN 0.483 nan 8.270 nan 0.000 0.416 423 S N -0.444 115.103 115.700 -0.255 0.000 2.353 423 S HA -0.215 4.255 4.470 0.000 0.000 0.222 423 S C 1.476 175.961 174.600 -0.192 0.000 1.035 423 S CA 1.600 59.708 58.200 -0.154 0.000 1.025 423 S CB -0.661 62.507 63.200 -0.054 0.000 0.902 423 S HN 0.540 nan 8.310 nan 0.000 0.440 424 D N 0.922 121.164 120.400 -0.263 0.000 2.127 424 D HA -0.136 4.504 4.640 0.000 0.000 0.190 424 D C 1.833 177.951 176.300 -0.304 0.000 1.000 424 D CA 1.583 55.420 54.000 -0.271 0.000 0.839 424 D CB -0.600 40.002 40.800 -0.330 0.000 0.955 424 D HN 0.511 nan 8.370 nan 0.000 0.446 425 I N -0.033 120.239 120.570 -0.497 0.000 2.830 425 I HA -0.178 3.992 4.170 0.000 0.000 0.263 425 I C 1.631 177.574 176.117 -0.290 0.000 1.230 425 I CA 0.649 61.703 61.300 -0.409 0.000 1.480 425 I CB 0.256 37.899 38.000 -0.596 0.000 1.095 425 I HN -0.075 nan 8.210 nan 0.000 0.455 426 L N 0.503 121.575 121.223 -0.251 0.000 2.354 426 L HA 0.370 4.710 4.340 0.000 0.000 0.212 426 L C 1.793 178.593 176.870 -0.118 0.000 1.091 426 L CA 1.240 55.973 54.840 -0.178 0.000 0.828 426 L CB -1.380 40.599 42.059 -0.134 0.000 0.973 426 L HN 0.383 nan 8.230 nan 0.000 0.461 427 G N 0.266 108.998 108.800 -0.113 0.000 2.198 427 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 427 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 427 G C 0.427 175.311 174.900 -0.027 0.000 1.025 427 G CA 0.689 45.751 45.100 -0.063 0.000 0.769 427 G HN 0.352 nan 8.290 nan 0.000 0.507 428 T N -0.502 114.032 114.554 -0.032 0.000 2.916 428 T HA 0.635 4.985 4.350 0.000 0.000 0.292 428 T C 0.414 175.125 174.700 0.019 0.000 1.055 428 T CA -0.460 61.646 62.100 0.010 0.000 1.009 428 T CB 1.114 69.996 68.868 0.023 0.000 1.118 428 T HN 0.700 nan 8.240 nan 0.000 0.497 429 R N 0.993 121.520 120.500 0.045 0.000 2.265 429 R HA 0.653 4.993 4.340 0.000 0.000 0.314 429 R C -0.994 175.360 176.300 0.089 0.000 1.053 429 R CA -0.596 55.544 56.100 0.066 0.000 0.931 429 R CB 0.261 30.591 30.300 0.050 0.000 1.024 429 R HN 0.241 nan 8.270 nan 0.000 0.457 430 V N 2.956 122.957 119.914 0.144 0.000 2.472 430 V HA 0.222 4.342 4.120 0.000 0.000 0.290 430 V C 0.050 176.278 176.094 0.223 0.000 1.037 430 V CA -0.664 61.734 62.300 0.164 0.000 0.908 430 V CB 1.468 33.360 31.823 0.115 0.000 0.985 430 V HN 0.823 nan 8.190 nan 0.000 0.454 431 E N 3.336 123.633 120.200 0.162 0.000 2.102 431 E HA 0.354 4.704 4.350 0.000 0.000 0.263 431 E C -0.335 176.358 176.600 0.155 0.000 0.894 431 E CA -0.509 55.976 56.400 0.141 0.000 0.746 431 E CB 1.227 30.980 29.700 0.088 0.000 1.129 431 E HN 0.492 nan 8.360 nan 0.000 0.416 432 R N 5.138 125.752 120.500 0.190 0.000 2.202 432 R HA 0.289 4.629 4.340 0.000 0.000 0.334 432 R C -2.346 174.020 176.300 0.110 0.000 1.036 432 R CA -1.873 54.337 56.100 0.183 0.000 0.878 432 R CB 0.588 31.071 30.300 0.304 0.000 1.067 432 R HN 0.242 nan 8.270 nan 0.000 0.457 433 P HA -0.048 nan 4.420 nan 0.000 0.280 433 P C -0.282 177.056 177.300 0.063 0.000 1.278 433 P CA 0.049 63.191 63.100 0.070 0.000 0.787 433 P CB 0.589 32.331 31.700 0.069 0.000 1.163 434 E N -1.140 119.091 120.200 0.052 0.000 2.413 434 E HA 0.122 4.472 4.350 0.000 0.000 0.203 434 E C -0.414 176.215 176.600 0.048 0.000 0.957 434 E CA 0.207 56.635 56.400 0.046 0.000 0.950 434 E CB 0.549 30.271 29.700 0.037 0.000 0.957 434 E HN 0.008 nan 8.360 nan 0.000 0.497 435 V N 1.849 121.792 119.914 0.049 0.000 2.378 435 V HA 0.200 4.320 4.120 0.000 0.000 0.288 435 V C 0.094 176.217 176.094 0.049 0.000 1.016 435 V CA -0.397 61.931 62.300 0.046 0.000 0.840 435 V CB 1.422 33.271 31.823 0.044 0.000 0.994 435 V HN 0.175 nan 8.190 nan 0.000 0.431 436 R N 2.370 122.901 120.500 0.051 0.000 2.310 436 R HA 0.139 4.479 4.340 0.000 0.000 0.202 436 R C 0.888 177.220 176.300 0.054 0.000 0.933 436 R CA 0.161 56.296 56.100 0.059 0.000 1.054 436 R CB 0.057 30.398 30.300 0.069 0.000 0.985 436 R HN 0.572 nan 8.270 nan 0.000 0.489 437 E N 0.504 120.727 120.200 0.038 0.000 2.494 437 E HA -0.053 4.297 4.350 0.000 0.000 0.193 437 E C 1.532 178.133 176.600 0.001 0.000 1.074 437 E CA 0.274 56.688 56.400 0.024 0.000 0.867 437 E CB 0.109 29.820 29.700 0.018 0.000 0.924 437 E HN 0.226 nan 8.360 nan 0.000 0.502 438 V N -1.945 117.971 119.914 0.004 0.000 2.402 438 V HA -0.419 3.701 4.120 0.000 0.000 0.264 438 V C 1.945 178.020 176.094 -0.033 0.000 1.112 438 V CA 2.422 64.712 62.300 -0.017 0.000 1.110 438 V CB -1.577 30.260 31.823 0.023 0.000 0.689 438 V HN 0.224 nan 8.190 nan 0.000 0.459 439 T N 0.549 115.100 114.554 -0.005 0.000 2.708 439 T HA -0.032 4.318 4.350 0.000 0.000 0.266 439 T C 2.121 176.799 174.700 -0.036 0.000 1.037 439 T CA 2.170 64.266 62.100 -0.007 0.000 1.146 439 T CB -0.531 68.344 68.868 0.012 0.000 0.865 439 T HN 0.864 nan 8.240 nan 0.000 0.435 440 A N 0.666 123.461 122.820 -0.041 0.000 1.929 440 A HA 0.095 4.415 4.320 0.000 0.000 0.216 440 A C 2.225 179.727 177.584 -0.137 0.000 1.176 440 A CA 0.995 52.999 52.037 -0.055 0.000 0.628 440 A CB -0.720 18.265 19.000 -0.025 0.000 0.816 440 A HN 0.418 nan 8.150 nan 0.000 0.444 441 L N -0.198 120.898 121.223 -0.212 0.000 2.012 441 L HA -0.143 4.197 4.340 0.000 0.000 0.210 441 L C 2.847 179.245 176.870 -0.787 0.000 1.073 441 L CA 1.671 56.204 54.840 -0.511 0.000 0.748 441 L CB -0.848 40.945 42.059 -0.443 0.000 0.891 441 L HN 0.438 nan 8.230 nan 0.000 0.431 442 G N -0.856 107.715 108.800 -0.382 0.000 2.476 442 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 442 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 442 G C 1.644 176.505 174.900 -0.065 0.000 1.164 442 G CA 0.885 45.910 45.100 -0.125 0.000 0.768 442 G HN 0.506 nan 8.290 nan 0.000 0.560 443 A N 0.475 123.247 122.820 -0.079 0.000 2.119 443 A HA 0.525 4.845 4.320 0.000 0.000 0.216 443 A C 2.638 180.233 177.584 0.019 0.000 1.152 443 A CA 1.711 53.737 52.037 -0.019 0.000 0.708 443 A CB -0.352 18.640 19.000 -0.013 0.000 0.805 443 A HN 0.649 nan 8.150 nan 0.000 0.460 444 A N -0.654 122.143 122.820 -0.038 0.000 1.840 444 A HA 0.051 4.371 4.320 0.000 0.000 0.214 444 A C 1.963 179.755 177.584 0.347 0.000 1.198 444 A CA 1.260 53.357 52.037 0.101 0.000 0.608 444 A CB -0.888 18.167 19.000 0.093 0.000 0.839 444 A HN 0.439 nan 8.150 nan 0.000 0.443 445 Y N -0.113 120.283 120.300 0.160 0.000 2.096 445 Y HA -0.266 4.284 4.550 0.000 0.000 0.276 445 Y C 2.298 178.336 175.900 0.230 0.000 1.209 445 Y CA 1.191 59.377 58.100 0.145 0.000 1.137 445 Y CB -1.339 37.202 38.460 0.136 0.000 0.956 445 Y HN 0.166 nan 8.280 nan 0.000 0.506 446 L N -0.322 121.104 121.223 0.339 0.000 1.955 446 L HA -0.221 4.119 4.340 0.000 0.000 0.213 446 L C 2.704 179.678 176.870 0.174 0.000 1.072 446 L CA 2.156 57.085 54.840 0.148 0.000 0.755 446 L CB -1.745 40.307 42.059 -0.011 0.000 0.888 446 L HN 0.192 nan 8.230 nan 0.000 0.432 447 A N -0.641 122.281 122.820 0.171 0.000 1.917 447 A HA -0.172 4.148 4.320 0.000 0.000 0.219 447 A C 2.381 180.060 177.584 0.159 0.000 1.182 447 A CA 1.979 54.100 52.037 0.140 0.000 0.633 447 A CB -1.384 17.682 19.000 0.111 0.000 0.819 447 A HN 0.492 nan 8.150 nan 0.000 0.448 448 G N -0.954 108.017 108.800 0.285 0.000 2.421 448 G HA2 0.029 3.989 3.960 0.000 0.000 0.217 448 G HA3 0.029 3.989 3.960 0.000 0.000 0.217 448 G C 1.394 176.557 174.900 0.438 0.000 1.143 448 G CA 0.971 46.286 45.100 0.359 0.000 0.784 448 G HN 0.339 nan 8.290 nan 0.000 0.541 449 L N 1.507 122.984 121.223 0.423 0.000 1.961 449 L HA 0.087 4.427 4.340 0.000 0.000 0.210 449 L C 3.271 180.252 176.870 0.185 0.000 1.072 449 L CA 1.954 56.977 54.840 0.306 0.000 0.749 449 L CB -0.998 41.209 42.059 0.246 0.000 0.889 449 L HN 0.258 nan 8.230 nan 0.000 0.432 450 A N -0.995 121.900 122.820 0.126 0.000 2.117 450 A HA -0.209 4.111 4.320 0.000 0.000 0.224 450 A C 1.801 179.410 177.584 0.042 0.000 1.167 450 A CA 2.262 54.328 52.037 0.048 0.000 0.664 450 A CB -1.017 17.976 19.000 -0.011 0.000 0.811 450 A HN 0.519 nan 8.150 nan 0.000 0.470 451 V N -5.307 114.657 119.914 0.082 0.000 3.276 451 V HA 0.607 4.727 4.120 0.000 0.000 0.319 451 V C 1.012 177.164 176.094 0.095 0.000 1.427 451 V CA 0.530 62.872 62.300 0.069 0.000 1.102 451 V CB -0.711 31.146 31.823 0.057 0.000 1.020 451 V HN 1.638 nan 8.190 nan 0.000 0.456 452 G N 0.712 109.584 108.800 0.121 0.000 2.221 452 G HA2 -0.369 3.591 3.960 0.000 0.000 0.265 452 G HA3 -0.369 3.591 3.960 0.000 0.000 0.265 452 G C 0.245 175.210 174.900 0.108 0.000 1.041 452 G CA 0.766 45.932 45.100 0.110 0.000 0.807 452 G HN 0.779 nan 8.290 nan 0.000 0.502 453 F N -0.409 119.500 119.950 -0.069 0.000 2.293 453 F HA 0.393 4.920 4.527 0.000 0.000 0.297 453 F C 1.145 176.668 175.800 -0.461 0.000 1.089 453 F CA 0.833 58.645 58.000 -0.312 0.000 1.377 453 F CB 0.174 38.861 39.000 -0.522 0.000 1.051 453 F HN 0.271 nan 8.300 nan 0.000 0.511 454 W N 0.359 121.761 121.300 0.169 0.000 3.031 454 W HA 0.290 4.950 4.660 0.000 0.000 0.337 454 W C 0.335 176.888 176.519 0.056 0.000 1.187 454 W CA -0.481 56.886 57.345 0.037 0.000 1.166 454 W CB 0.967 30.424 29.460 -0.005 0.000 1.437 454 W HN -0.192 nan 8.180 nan 0.000 0.551 455 Q N 0.848 120.810 119.800 0.271 0.000 2.317 455 Q HA 0.076 4.416 4.340 0.000 0.000 0.220 455 Q C 0.244 176.323 176.000 0.132 0.000 0.873 455 Q CA 0.582 56.484 55.803 0.165 0.000 0.936 455 Q CB 1.082 29.885 28.738 0.108 0.000 1.105 455 Q HN 0.541 nan 8.270 nan 0.000 0.520 456 N N -1.221 117.552 118.700 0.122 0.000 3.545 456 N HA 0.066 4.806 4.740 0.000 0.000 0.227 456 N C 0.092 175.566 175.510 -0.060 0.000 1.380 456 N CA -0.500 52.577 53.050 0.045 0.000 0.892 456 N CB 0.590 39.097 38.487 0.034 0.000 1.441 456 N HN -0.122 nan 8.380 nan 0.000 0.497 457 L N 0.355 121.516 121.223 -0.103 0.000 1.989 457 L HA -0.198 4.142 4.340 0.000 0.000 0.211 457 L C 1.504 178.255 176.870 -0.200 0.000 1.071 457 L CA 1.872 56.580 54.840 -0.220 0.000 0.749 457 L CB -0.620 41.319 42.059 -0.200 0.000 0.890 457 L HN 0.598 nan 8.230 nan 0.000 0.431 458 D N -0.042 120.290 120.400 -0.114 0.000 2.263 458 D HA -0.293 4.347 4.640 0.000 0.000 0.193 458 D C 1.930 178.179 176.300 -0.085 0.000 1.013 458 D CA 1.632 55.583 54.000 -0.082 0.000 0.892 458 D CB -0.145 40.630 40.800 -0.041 0.000 0.909 458 D HN 0.420 nan 8.370 nan 0.000 0.449 459 E N -0.672 119.475 120.200 -0.089 0.000 2.086 459 E HA -0.176 4.174 4.350 0.000 0.000 0.200 459 E C 1.316 177.834 176.600 -0.136 0.000 1.012 459 E CA 0.816 57.174 56.400 -0.071 0.000 0.812 459 E CB 0.130 29.815 29.700 -0.025 0.000 0.743 459 E HN 0.196 nan 8.360 nan 0.000 0.453 460 L N -0.247 120.820 121.223 -0.260 0.000 2.700 460 L HA 0.131 4.471 4.340 0.000 0.000 0.234 460 L C 2.284 179.051 176.870 -0.171 0.000 1.156 460 L CA 0.648 55.328 54.840 -0.268 0.000 0.946 460 L CB -1.596 40.158 42.059 -0.508 0.000 1.216 460 L HN 0.118 nan 8.230 nan 0.000 0.493 461 Q N 0.782 120.503 119.800 -0.133 0.000 2.234 461 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 461 Q C 1.589 177.553 176.000 -0.059 0.000 0.980 461 Q CA 1.665 57.411 55.803 -0.094 0.000 0.869 461 Q CB -0.625 28.067 28.738 -0.076 0.000 0.912 461 Q HN 0.646 nan 8.270 nan 0.000 0.436 462 E N -0.879 119.292 120.200 -0.049 0.000 2.476 462 E HA 0.110 4.460 4.350 0.000 0.000 0.196 462 E C 2.097 178.690 176.600 -0.013 0.000 1.029 462 E CA 0.345 56.731 56.400 -0.024 0.000 0.896 462 E CB 0.227 29.919 29.700 -0.013 0.000 1.012 462 E HN 0.667 nan 8.360 nan 0.000 0.475 463 K N 1.885 122.270 120.400 -0.026 0.000 1.969 463 K HA 0.132 4.452 4.320 0.000 0.000 0.220 463 K C 1.301 177.909 176.600 0.015 0.000 1.040 463 K CA 1.074 57.358 56.287 -0.006 0.000 0.981 463 K CB -1.110 31.375 32.500 -0.025 0.000 0.746 463 K HN 0.171 nan 8.250 nan 0.000 0.444 464 A N 0.813 123.642 122.820 0.015 0.000 2.573 464 A HA 0.438 4.758 4.320 0.000 0.000 0.250 464 A C 0.188 177.783 177.584 0.019 0.000 1.049 464 A CA 0.279 52.330 52.037 0.025 0.000 0.767 464 A CB -0.516 18.499 19.000 0.025 0.000 0.965 464 A HN 0.543 nan 8.150 nan 0.000 0.514 465 V N 4.064 123.994 119.914 0.026 0.000 2.769 465 V HA 0.329 4.449 4.120 0.000 0.000 0.312 465 V C 0.157 176.267 176.094 0.026 0.000 1.058 465 V CA -0.854 61.459 62.300 0.022 0.000 0.952 465 V CB 1.888 33.724 31.823 0.022 0.000 1.019 465 V HN 0.688 nan 8.190 nan 0.000 0.445 466 I N 3.277 123.859 120.570 0.019 0.000 2.256 466 I HA 0.179 4.349 4.170 0.000 0.000 0.294 466 I C 1.504 177.628 176.117 0.010 0.000 1.127 466 I CA 0.317 61.630 61.300 0.021 0.000 1.247 466 I CB 0.449 38.458 38.000 0.015 0.000 1.460 466 I HN 0.842 nan 8.210 nan 0.000 0.511 467 E N 6.704 126.917 120.200 0.022 0.000 2.409 467 E HA -0.071 4.279 4.350 0.000 0.000 0.198 467 E C 0.171 176.756 176.600 -0.025 0.000 1.024 467 E CA 0.765 57.170 56.400 0.008 0.000 0.861 467 E CB 0.533 30.249 29.700 0.026 0.000 0.788 467 E HN 0.549 nan 8.360 nan 0.000 0.521 468 R N -0.259 120.222 120.500 -0.032 0.000 2.858 468 R HA 0.102 4.442 4.340 0.000 0.000 0.252 468 R C -1.693 174.522 176.300 -0.141 0.000 1.063 468 R CA -0.421 55.592 56.100 -0.144 0.000 0.955 468 R CB 1.094 31.252 30.300 -0.236 0.000 1.259 468 R HN 0.062 nan 8.270 nan 0.000 0.477 469 E N 3.144 123.191 120.200 -0.256 0.000 2.187 469 E HA 0.464 4.814 4.350 0.000 0.000 0.268 469 E C -1.515 174.890 176.600 -0.326 0.000 0.896 469 E CA -0.470 55.841 56.400 -0.149 0.000 0.766 469 E CB 0.926 30.575 29.700 -0.085 0.000 1.142 469 E HN 0.258 nan 8.360 nan 0.000 0.408 470 F N 2.958 122.899 119.950 -0.015 0.000 2.467 470 F HA 0.516 5.043 4.527 0.000 0.000 0.336 470 F C 0.350 176.131 175.800 -0.031 0.000 1.123 470 F CA -0.819 57.165 58.000 -0.026 0.000 0.964 470 F CB 1.612 40.589 39.000 -0.040 0.000 1.136 470 F HN 0.274 nan 8.300 nan 0.000 0.447 471 R N 3.427 124.005 120.500 0.130 0.000 2.589 471 R HA 0.490 4.830 4.340 0.000 0.000 0.293 471 R C -2.557 173.772 176.300 0.048 0.000 0.963 471 R CA -1.922 54.215 56.100 0.061 0.000 0.905 471 R CB 1.665 31.975 30.300 0.018 0.000 1.144 471 R HN 0.276 nan 8.270 nan 0.000 0.459 472 P HA 0.049 nan 4.420 nan 0.000 0.271 472 P C 0.072 177.369 177.300 -0.005 0.000 1.244 472 P CA -0.077 63.013 63.100 -0.018 0.000 0.793 472 P CB 0.553 32.230 31.700 -0.039 0.000 0.984 473 G N -0.417 108.376 108.800 -0.011 0.000 5.284 473 G HA2 0.387 4.348 3.960 0.000 0.000 0.236 473 G HA3 0.387 4.348 3.960 0.000 0.000 0.236 473 G C -0.503 174.403 174.900 0.010 0.000 0.870 473 G CA 0.041 45.144 45.100 0.006 0.000 0.724 473 G HN 0.355 nan 8.290 nan 0.000 0.336 474 I N 0.967 121.535 120.570 -0.004 0.000 2.499 474 I HA 0.268 4.438 4.170 0.000 0.000 0.288 474 I C -0.071 176.053 176.117 0.012 0.000 1.048 474 I CA -0.865 60.441 61.300 0.009 0.000 1.062 474 I CB 2.645 40.648 38.000 0.005 0.000 1.238 474 I HN 0.104 nan 8.210 nan 0.000 0.426 475 E N 3.497 123.715 120.200 0.029 0.000 2.653 475 E HA -0.081 4.269 4.350 0.000 0.000 0.264 475 E C 0.761 177.386 176.600 0.042 0.000 0.949 475 E CA 0.545 56.964 56.400 0.032 0.000 0.953 475 E CB 0.813 30.537 29.700 0.041 0.000 0.925 475 E HN 0.636 nan 8.360 nan 0.000 0.475 476 T N 3.202 117.777 114.554 0.035 0.000 2.529 476 T HA -0.272 4.078 4.350 0.000 0.000 0.261 476 T C 1.582 176.328 174.700 0.077 0.000 1.110 476 T CA 2.448 64.575 62.100 0.044 0.000 1.192 476 T CB -0.839 68.051 68.868 0.036 0.000 0.864 476 T HN 0.825 nan 8.240 nan 0.000 0.407 477 T N 2.685 117.282 114.554 0.071 0.000 2.582 477 T HA -0.373 3.977 4.350 0.000 0.000 0.246 477 T C 1.803 176.594 174.700 0.152 0.000 1.236 477 T CA 2.408 64.557 62.100 0.083 0.000 1.125 477 T CB -1.021 67.869 68.868 0.038 0.000 0.837 477 T HN 0.863 nan 8.240 nan 0.000 0.458 478 E N 1.824 122.112 120.200 0.147 0.000 2.112 478 E HA -0.102 4.248 4.350 0.000 0.000 0.190 478 E C 2.402 179.177 176.600 0.293 0.000 0.979 478 E CA 0.798 57.352 56.400 0.257 0.000 0.814 478 E CB -0.336 29.477 29.700 0.187 0.000 0.762 478 E HN 0.640 nan 8.360 nan 0.000 0.460 479 R N 1.232 121.838 120.500 0.176 0.000 2.080 479 R HA -0.172 4.169 4.340 0.000 0.000 0.236 479 R C 1.845 178.261 176.300 0.194 0.000 1.137 479 R CA 1.962 58.144 56.100 0.137 0.000 0.943 479 R CB -0.374 29.950 30.300 0.040 0.000 0.846 479 R HN 0.089 nan 8.270 nan 0.000 0.431 480 N N -0.128 118.689 118.700 0.195 0.000 2.149 480 N HA -0.208 4.532 4.740 0.000 0.000 0.188 480 N C 1.416 177.099 175.510 0.288 0.000 1.019 480 N CA 1.323 54.513 53.050 0.232 0.000 0.857 480 N CB -0.582 38.017 38.487 0.187 0.000 0.997 480 N HN 0.312 nan 8.380 nan 0.000 0.426 481 Y N 2.700 123.085 120.300 0.142 0.000 2.036 481 Y HA -0.206 4.344 4.550 0.000 0.000 0.273 481 Y C 2.196 178.207 175.900 0.185 0.000 1.135 481 Y CA 1.799 59.980 58.100 0.136 0.000 1.106 481 Y CB -0.499 38.034 38.460 0.121 0.000 0.976 481 Y HN 0.050 nan 8.280 nan 0.000 0.483 482 R N -1.259 119.235 120.500 -0.010 0.000 2.105 482 R HA -0.266 4.074 4.340 0.000 0.000 0.239 482 R C 2.179 178.554 176.300 0.125 0.000 1.135 482 R CA 1.796 57.927 56.100 0.051 0.000 0.967 482 R CB -1.624 28.885 30.300 0.348 0.000 0.861 482 R HN 0.472 nan 8.270 nan 0.000 0.442 483 Y N 2.260 122.578 120.300 0.029 0.000 2.165 483 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 483 Y C 2.561 178.424 175.900 -0.060 0.000 1.155 483 Y CA 0.998 59.075 58.100 -0.039 0.000 1.164 483 Y CB -0.596 37.891 38.460 0.045 0.000 0.978 483 Y HN 0.128 nan 8.280 nan 0.000 0.513 484 A N -0.071 122.700 122.820 -0.081 0.000 1.908 484 A HA -0.150 4.170 4.320 0.000 0.000 0.218 484 A C 2.588 179.988 177.584 -0.306 0.000 1.181 484 A CA 1.895 53.822 52.037 -0.183 0.000 0.627 484 A CB -1.679 17.298 19.000 -0.039 0.000 0.818 484 A HN 0.567 nan 8.150 nan 0.000 0.445 485 G N -1.190 107.429 108.800 -0.302 0.000 2.440 485 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 485 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 485 G C 1.525 175.789 174.900 -1.061 0.000 1.154 485 G CA 0.992 45.839 45.100 -0.421 0.000 0.767 485 G HN 0.750 nan 8.290 nan 0.000 0.552 486 W N 1.997 122.572 121.300 -1.208 0.000 2.335 486 W HA -0.145 4.515 4.660 0.000 0.000 0.311 486 W C 1.992 178.013 176.519 -0.830 0.000 1.213 486 W CA 1.688 58.306 57.345 -1.212 0.000 1.274 486 W CB -0.020 28.722 29.460 -1.196 0.000 1.148 486 W HN 0.127 nan 8.180 nan 0.000 0.498 487 K N 0.763 120.666 120.400 -0.829 0.000 2.147 487 K HA -0.217 4.103 4.320 0.000 0.000 0.205 487 K C 1.925 178.102 176.600 -0.705 0.000 1.049 487 K CA 1.591 57.401 56.287 -0.796 0.000 0.936 487 K CB -0.793 31.389 32.500 -0.531 0.000 0.722 487 K HN 0.300 nan 8.250 nan 0.000 0.446 488 K N 1.301 121.317 120.400 -0.640 0.000 2.103 488 K HA -0.028 4.292 4.320 0.000 0.000 0.204 488 K C 2.154 178.295 176.600 -0.764 0.000 1.052 488 K CA 0.986 56.933 56.287 -0.567 0.000 0.945 488 K CB -0.036 32.202 32.500 -0.437 0.000 0.722 488 K HN 0.033 nan 8.250 nan 0.000 0.443 489 A N 1.342 123.593 122.820 -0.949 0.000 1.851 489 A HA -0.144 4.176 4.320 0.000 0.000 0.216 489 A C 2.315 179.314 177.584 -0.975 0.000 1.195 489 A CA 1.967 53.303 52.037 -1.168 0.000 0.622 489 A CB -0.984 17.510 19.000 -0.843 0.000 0.831 489 A HN 0.151 nan 8.150 nan 0.000 0.444 490 V N 0.205 119.504 119.914 -1.025 0.000 2.231 490 V HA -0.360 3.760 4.120 0.000 0.000 0.250 490 V C 2.536 178.245 176.094 -0.642 0.000 1.058 490 V CA 2.626 64.376 62.300 -0.917 0.000 1.022 490 V CB -0.746 30.394 31.823 -1.138 0.000 0.640 490 V HN 0.635 nan 8.190 nan 0.000 0.445 491 K N -0.772 119.274 120.400 -0.590 0.000 2.218 491 K HA -0.195 4.125 4.320 0.000 0.000 0.205 491 K C 2.268 178.685 176.600 -0.305 0.000 1.046 491 K CA 1.421 57.472 56.287 -0.392 0.000 0.933 491 K CB -0.125 32.180 32.500 -0.325 0.000 0.728 491 K HN 0.323 nan 8.250 nan 0.000 0.454 492 R N -1.090 119.173 120.500 -0.395 0.000 2.275 492 R HA 0.066 4.406 4.340 0.000 0.000 0.199 492 R C 1.727 178.027 176.300 0.000 0.000 0.989 492 R CA 0.599 56.554 56.100 -0.241 0.000 1.016 492 R CB 0.258 30.287 30.300 -0.451 0.000 0.918 492 R HN 0.130 nan 8.270 nan 0.000 0.473 493 A N 0.391 123.179 122.820 -0.053 0.000 2.030 493 A HA 0.125 4.446 4.320 0.000 0.000 0.215 493 A C 0.884 178.474 177.584 0.010 0.000 1.164 493 A CA 0.033 52.066 52.037 -0.008 0.000 0.697 493 A CB 0.019 18.958 19.000 -0.102 0.000 0.827 493 A HN 0.126 nan 8.150 nan 0.000 0.457 494 M N -0.896 118.674 119.600 -0.050 0.000 2.246 494 M HA 0.219 4.699 4.480 0.000 0.000 0.327 494 M C 1.135 177.508 176.300 0.121 0.000 1.090 494 M CA 0.767 56.067 55.300 -0.000 0.000 1.087 494 M CB -0.128 32.426 32.600 -0.076 0.000 1.587 494 M HN 0.749 nan 8.290 nan 0.000 0.444 495 A N 1.851 124.777 122.820 0.177 0.000 2.748 495 A HA -0.187 4.133 4.320 0.000 0.000 0.297 495 A C 1.052 178.765 177.584 0.214 0.000 1.508 495 A CA 1.343 53.505 52.037 0.210 0.000 0.799 495 A CB -2.257 16.813 19.000 0.116 0.000 1.011 495 A HN 1.144 nan 8.150 nan 0.000 0.500 496 W N -0.125 121.213 121.300 0.064 0.000 2.379 496 W HA -0.028 4.632 4.660 0.000 0.000 0.307 496 W C 0.870 177.424 176.519 0.059 0.000 1.200 496 W CA 1.578 58.943 57.345 0.034 0.000 1.297 496 W CB -0.018 29.444 29.460 0.003 0.000 1.140 496 W HN 0.666 nan 8.180 nan 0.000 0.507 497 E N 1.758 122.077 120.200 0.197 0.000 2.390 497 E HA -0.036 4.314 4.350 0.000 0.000 0.261 497 E C -1.285 175.355 176.600 0.067 0.000 1.076 497 E CA 0.301 56.774 56.400 0.122 0.000 0.905 497 E CB 0.895 30.801 29.700 0.344 0.000 0.984 497 E HN -0.147 nan 8.360 nan 0.000 0.427 498 E N 1.337 121.551 120.200 0.024 0.000 2.156 498 E HA 0.196 4.546 4.350 0.000 0.000 0.279 498 E C -1.188 175.465 176.600 0.088 0.000 0.965 498 E CA -0.380 56.002 56.400 -0.030 0.000 0.789 498 E CB 0.624 30.260 29.700 -0.107 0.000 1.098 498 E HN 0.502 nan 8.360 nan 0.000 0.397 499 H N 1.413 120.348 119.070 -0.225 0.000 2.800 499 H HA 0.406 4.962 4.556 0.000 0.000 0.291 499 H C 0.463 175.766 175.328 -0.042 0.000 1.076 499 H CA -0.517 55.451 56.048 -0.133 0.000 1.452 499 H CB 0.330 29.955 29.762 -0.229 0.000 1.461 499 H HN 0.613 nan 8.280 nan 0.000 0.488 500 D N 0.000 120.489 120.400 0.148 0.000 6.856 500 D HA 0.000 4.640 4.640 0.000 0.000 0.175 500 D CA 0.000 54.059 54.000 0.098 0.000 0.868 500 D CB 0.000 40.868 40.800 0.113 0.000 0.688 500 D HN 0.000 nan 8.370 nan 0.000 0.683