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 3i3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIHPTAIID PKAELHESVE VGPYSIIEGN VSIQEGTIIE GHVKICAGSE DATA SEQUENCE IGKFNRFHQG AVIGVMPQDL GFNQQLLTKT VIGDHNIFRE YSNIHKGTKE DATA SEQUENCE DSPTVIGNKN YFMGNSHVGH DCILGNNNIL THGAVLAGHV TLGNFAFISG DATA SEQUENCE LVAVHQFCFV GDYSMVAGLA KVVQDVPPYS TVDGNPSTVV GLNSVGMKRA DATA SEQUENCE GFSPEVRNAI KHAYKVIYHS GISTRKALDE LEASGNLIEQ VKYIIKFFRD DATA SEQUENCE SDRGVTNHR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 K N 0.893 121.293 120.400 -0.001 0.000 2.376 2 K HA 0.886 5.205 4.320 -0.001 0.000 0.257 2 K C -1.839 174.755 176.600 -0.010 0.000 0.939 2 K CA -0.422 55.859 56.287 -0.010 0.000 0.809 2 K CB 1.464 33.959 32.500 -0.008 0.000 1.121 2 K HN 0.723 nan 8.250 nan 0.000 0.425 3 I N 3.847 124.404 120.570 -0.022 0.000 2.354 3 I HA 0.168 4.338 4.170 -0.001 0.000 0.292 3 I C 0.217 176.319 176.117 -0.025 0.000 0.989 3 I CA -0.927 60.360 61.300 -0.021 0.000 1.188 3 I CB 1.187 39.166 38.000 -0.035 0.000 1.342 3 I HN 0.629 nan 8.210 nan 0.000 0.457 4 H N 8.365 127.375 119.070 -0.101 0.000 2.886 4 H HA 0.064 4.619 4.556 -0.001 0.000 0.329 4 H C -1.696 173.555 175.328 -0.128 0.000 1.044 4 H CA -0.930 55.040 56.048 -0.129 0.000 1.456 4 H CB 1.495 31.145 29.762 -0.188 0.000 1.464 4 H HN 0.381 nan 8.280 nan 0.000 0.573 5 P HA -0.210 nan 4.420 nan 0.000 0.220 5 P C 1.338 178.532 177.300 -0.177 0.000 1.155 5 P CA 2.641 65.523 63.100 -0.364 0.000 0.880 5 P CB -0.020 31.404 31.700 -0.461 0.000 0.790 6 T N -4.473 110.022 114.554 -0.098 0.000 3.100 6 T HA 0.339 4.689 4.350 -0.001 0.000 0.253 6 T C 0.862 175.579 174.700 0.029 0.000 1.118 6 T CA 0.048 62.151 62.100 0.005 0.000 1.058 6 T CB -0.647 68.161 68.868 -0.099 0.000 0.953 6 T HN 0.091 nan 8.240 nan 0.000 0.515 7 A N 1.561 124.389 122.820 0.013 0.000 2.477 7 A HA 0.557 4.877 4.320 -0.001 0.000 0.246 7 A C 0.155 177.743 177.584 0.005 0.000 1.078 7 A CA -0.430 51.609 52.037 0.003 0.000 0.770 7 A CB -0.361 18.631 19.000 -0.015 0.000 1.011 7 A HN 0.631 nan 8.150 nan 0.000 0.494 8 I N 3.588 124.166 120.570 0.014 0.000 2.307 8 I HA 0.276 4.445 4.170 -0.001 0.000 0.287 8 I C -0.634 175.473 176.117 -0.017 0.000 1.054 8 I CA 0.242 61.546 61.300 0.006 0.000 1.218 8 I CB 0.407 38.421 38.000 0.024 0.000 1.398 8 I HN 0.444 nan 8.210 nan 0.000 0.475 9 I N 4.973 125.527 120.570 -0.026 0.000 2.389 9 I HA 0.212 4.381 4.170 -0.001 0.000 0.288 9 I C 0.204 176.300 176.117 -0.035 0.000 0.999 9 I CA -0.704 60.572 61.300 -0.038 0.000 1.129 9 I CB 1.533 39.505 38.000 -0.046 0.000 1.288 9 I HN 0.498 nan 8.210 nan 0.000 0.444 10 D N 9.050 129.427 120.400 -0.038 0.000 2.488 10 D HA 0.004 4.643 4.640 -0.001 0.000 0.238 10 D C -1.362 174.918 176.300 -0.035 0.000 1.138 10 D CA -1.016 52.964 54.000 -0.034 0.000 0.873 10 D CB 1.568 42.346 40.800 -0.037 0.000 1.183 10 D HN 0.303 nan 8.370 nan 0.000 0.458 11 P HA -0.149 nan 4.420 nan 0.000 0.218 11 P C 0.789 178.070 177.300 -0.031 0.000 1.146 11 P CA 1.212 64.294 63.100 -0.030 0.000 0.813 11 P CB 0.316 32.001 31.700 -0.025 0.000 0.778 12 K N -0.576 119.806 120.400 -0.031 0.000 2.365 12 K HA 0.186 4.505 4.320 -0.001 0.000 0.197 12 K C 1.049 177.628 176.600 -0.035 0.000 1.042 12 K CA -0.071 56.197 56.287 -0.030 0.000 0.987 12 K CB -0.073 32.411 32.500 -0.027 0.000 0.779 12 K HN 0.054 nan 8.250 nan 0.000 0.484 13 A N 2.076 124.871 122.820 -0.041 0.000 2.546 13 A HA 0.195 4.514 4.320 -0.001 0.000 0.243 13 A C 0.023 177.580 177.584 -0.045 0.000 1.063 13 A CA 0.370 52.378 52.037 -0.049 0.000 0.757 13 A CB -0.150 18.814 19.000 -0.060 0.000 0.991 13 A HN 0.374 nan 8.150 nan 0.000 0.503 14 E N 2.463 122.637 120.200 -0.044 0.000 2.073 14 E HA 0.542 4.892 4.350 -0.001 0.000 0.269 14 E C -1.222 175.358 176.600 -0.034 0.000 0.917 14 E CA -0.563 55.815 56.400 -0.037 0.000 0.757 14 E CB 0.646 30.329 29.700 -0.029 0.000 1.111 14 E HN 0.569 nan 8.360 nan 0.000 0.410 15 L N 2.819 124.022 121.223 -0.034 0.000 2.333 15 L HA 0.289 4.628 4.340 -0.001 0.000 0.280 15 L C 0.430 177.299 176.870 -0.003 0.000 1.004 15 L CA -1.052 53.775 54.840 -0.020 0.000 0.820 15 L CB 1.637 43.675 42.059 -0.035 0.000 1.247 15 L HN 0.763 nan 8.230 nan 0.000 0.416 16 H N 2.246 121.274 119.070 -0.069 0.000 3.016 16 H HA -0.072 4.484 4.556 -0.001 0.000 0.345 16 H C 0.589 175.881 175.328 -0.061 0.000 1.066 16 H CA 0.722 56.729 56.048 -0.068 0.000 1.390 16 H CB 1.115 30.821 29.762 -0.093 0.000 1.344 16 H HN 0.806 nan 8.280 nan 0.000 0.605 17 E N 1.247 121.239 120.200 -0.346 0.000 2.265 17 E HA -0.178 4.171 4.350 -0.001 0.000 0.196 17 E C 1.788 178.410 176.600 0.036 0.000 0.996 17 E CA 1.388 57.701 56.400 -0.144 0.000 0.832 17 E CB -0.107 29.469 29.700 -0.207 0.000 0.756 17 E HN 0.513 nan 8.360 nan 0.000 0.491 18 S N 0.280 116.142 115.700 0.270 0.000 2.496 18 S HA 0.052 4.521 4.470 -0.001 0.000 0.224 18 S C 0.888 175.530 174.600 0.070 0.000 0.996 18 S CA -0.133 58.169 58.200 0.171 0.000 0.927 18 S CB -0.342 62.953 63.200 0.159 0.000 0.774 18 S HN 0.093 nan 8.310 nan 0.000 0.524 19 V N 2.823 122.774 119.914 0.063 0.000 2.540 19 V HA 0.153 4.272 4.120 -0.001 0.000 0.297 19 V C 0.267 176.363 176.094 0.003 0.000 1.024 19 V CA 0.232 62.538 62.300 0.011 0.000 1.105 19 V CB 0.188 32.010 31.823 -0.002 0.000 0.938 19 V HN 0.477 nan 8.190 nan 0.000 0.482 20 E N 3.372 123.573 120.200 0.001 0.000 2.191 20 E HA 0.628 4.978 4.350 -0.001 0.000 0.278 20 E C -1.207 175.384 176.600 -0.015 0.000 0.972 20 E CA -0.555 55.843 56.400 -0.004 0.000 0.804 20 E CB 2.190 31.891 29.700 0.002 0.000 1.110 20 E HN 0.477 nan 8.360 nan 0.000 0.394 21 V N 2.384 122.285 119.914 -0.023 0.000 2.525 21 V HA 0.482 4.602 4.120 -0.001 0.000 0.299 21 V C 0.491 176.561 176.094 -0.040 0.000 1.034 21 V CA -0.843 61.433 62.300 -0.039 0.000 0.863 21 V CB 1.720 33.514 31.823 -0.048 0.000 0.999 21 V HN 0.806 nan 8.190 nan 0.000 0.423 22 G N 4.484 113.235 108.800 -0.081 0.000 2.543 22 G HA2 0.578 4.538 3.960 -0.001 0.000 0.290 22 G HA3 0.578 4.538 3.960 -0.001 0.000 0.290 22 G C -2.831 171.916 174.900 -0.254 0.000 1.310 22 G CA -1.695 43.314 45.100 -0.153 0.000 1.025 22 G HN 0.538 nan 8.290 nan 0.000 0.502 23 P HA 0.091 nan 4.420 nan 0.000 0.264 23 P C -0.859 176.118 177.300 -0.539 0.000 1.193 23 P CA 0.631 63.206 63.100 -0.875 0.000 0.763 23 P CB -0.174 30.876 31.700 -1.084 0.000 0.810 24 Y N -0.681 119.544 120.300 -0.125 0.000 4.409 24 Y HA -0.250 4.299 4.550 -0.001 0.000 0.228 24 Y C 0.570 176.454 175.900 -0.026 0.000 1.108 24 Y CA 0.015 58.088 58.100 -0.046 0.000 1.955 24 Y CB -2.500 35.965 38.460 0.008 0.000 1.615 24 Y HN 0.225 nan 8.280 nan 0.000 0.665 25 S N 0.687 116.396 115.700 0.015 0.000 2.610 25 S HA 0.709 5.178 4.470 -0.001 0.000 0.273 25 S C 0.204 174.806 174.600 0.004 0.000 1.274 25 S CA -0.508 57.694 58.200 0.003 0.000 1.023 25 S CB 1.218 64.384 63.200 -0.057 0.000 0.962 25 S HN 0.259 nan 8.310 nan 0.000 0.523 26 I N 2.822 123.384 120.570 -0.013 0.000 2.439 26 I HA 0.432 4.602 4.170 -0.001 0.000 0.285 26 I C -0.933 175.145 176.117 -0.065 0.000 1.021 26 I CA -0.218 61.069 61.300 -0.022 0.000 1.091 26 I CB 1.119 39.117 38.000 -0.003 0.000 1.242 26 I HN 0.398 nan 8.210 nan 0.000 0.439 27 I N 5.967 126.495 120.570 -0.070 0.000 2.389 27 I HA 0.363 4.533 4.170 -0.001 0.000 0.288 27 I C 0.197 176.269 176.117 -0.075 0.000 0.999 27 I CA -0.547 60.695 61.300 -0.096 0.000 1.129 27 I CB 1.476 39.410 38.000 -0.110 0.000 1.288 27 I HN 0.580 nan 8.210 nan 0.000 0.444 28 E N 3.487 123.640 120.200 -0.080 0.000 2.359 28 E HA 0.430 4.780 4.350 -0.001 0.000 0.255 28 E C 0.417 176.982 176.600 -0.058 0.000 1.191 28 E CA -0.733 55.631 56.400 -0.061 0.000 0.952 28 E CB 0.821 30.485 29.700 -0.059 0.000 1.152 28 E HN 0.705 nan 8.360 nan 0.000 0.496 29 G N 0.153 108.926 108.800 -0.046 0.000 2.651 29 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.260 29 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.260 29 G C 0.090 174.964 174.900 -0.043 0.000 1.216 29 G CA -0.317 44.759 45.100 -0.041 0.000 0.913 29 G HN 0.667 nan 8.290 nan 0.000 0.535 30 N N -2.065 116.613 118.700 -0.038 0.000 2.740 30 N HA -0.166 4.574 4.740 -0.001 0.000 0.248 30 N C -0.586 174.896 175.510 -0.047 0.000 1.062 30 N CA 0.932 53.961 53.050 -0.035 0.000 0.704 30 N CB -0.978 37.492 38.487 -0.028 0.000 0.968 30 N HN 0.320 nan 8.380 nan 0.000 0.547 31 V N -0.038 119.843 119.914 -0.055 0.000 2.709 31 V HA 0.585 4.705 4.120 -0.001 0.000 0.308 31 V C -0.023 176.033 176.094 -0.063 0.000 1.062 31 V CA -0.606 61.651 62.300 -0.072 0.000 0.901 31 V CB 2.303 34.068 31.823 -0.097 0.000 1.003 31 V HN 0.198 nan 8.190 nan 0.000 0.425 32 S N 4.316 119.979 115.700 -0.061 0.000 2.521 32 S HA 0.826 5.295 4.470 -0.001 0.000 0.295 32 S C -1.105 173.462 174.600 -0.055 0.000 1.098 32 S CA -0.444 57.727 58.200 -0.048 0.000 0.999 32 S CB 0.947 64.129 63.200 -0.030 0.000 1.034 32 S HN 0.551 nan 8.310 nan 0.000 0.483 33 I N 4.112 124.653 120.570 -0.048 0.000 2.500 33 I HA 0.299 4.469 4.170 -0.001 0.000 0.286 33 I C 0.137 176.233 176.117 -0.035 0.000 1.063 33 I CA -0.484 60.786 61.300 -0.049 0.000 1.062 33 I CB 1.936 39.892 38.000 -0.073 0.000 1.223 33 I HN 0.581 nan 8.210 nan 0.000 0.435 34 Q N 3.349 123.112 119.800 -0.060 0.000 2.177 34 Q HA 0.259 4.599 4.340 -0.001 0.000 0.183 34 Q C 0.100 175.944 176.000 -0.259 0.000 1.040 34 Q CA -0.722 55.016 55.803 -0.108 0.000 1.089 34 Q CB 0.815 29.484 28.738 -0.114 0.000 1.130 34 Q HN 0.522 nan 8.270 nan 0.000 0.575 35 E N -0.480 119.419 120.200 -0.502 0.000 2.415 35 E HA 0.055 4.405 4.350 -0.001 0.000 0.263 35 E C 0.173 176.204 176.600 -0.949 0.000 0.995 35 E CA 0.821 56.687 56.400 -0.890 0.000 0.915 35 E CB -0.064 28.989 29.700 -1.078 0.000 0.951 35 E HN 0.750 nan 8.360 nan 0.000 0.449 36 G N 3.414 111.820 108.800 -0.656 0.000 2.179 36 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.260 36 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.260 36 G C 0.333 175.090 174.900 -0.239 0.000 0.977 36 G CA 0.395 45.188 45.100 -0.511 0.000 0.641 36 G HN 0.613 nan 8.290 nan 0.000 0.533 37 T N 1.066 115.497 114.554 -0.205 0.000 2.870 37 T HA 0.528 4.878 4.350 -0.001 0.000 0.300 37 T C 0.630 175.352 174.700 0.036 0.000 0.989 37 T CA 0.398 62.481 62.100 -0.027 0.000 1.139 37 T CB 0.954 69.844 68.868 0.038 0.000 0.920 37 T HN 0.333 nan 8.240 nan 0.000 0.537 38 I N 4.057 124.679 120.570 0.087 0.000 2.406 38 I HA 0.473 4.642 4.170 -0.001 0.000 0.290 38 I C -0.385 175.813 176.117 0.135 0.000 0.999 38 I CA -0.724 60.618 61.300 0.069 0.000 1.124 38 I CB 1.613 39.631 38.000 0.029 0.000 1.289 38 I HN 0.449 nan 8.210 nan 0.000 0.441 39 I N 5.905 126.521 120.570 0.077 0.000 2.389 39 I HA 0.309 4.479 4.170 -0.001 0.000 0.288 39 I C 0.149 176.259 176.117 -0.012 0.000 0.999 39 I CA -0.321 61.020 61.300 0.067 0.000 1.129 39 I CB 1.514 39.492 38.000 -0.036 0.000 1.288 39 I HN 0.609 nan 8.210 nan 0.000 0.444 40 E N 3.217 123.402 120.200 -0.024 0.000 2.561 40 E HA 0.451 4.800 4.350 -0.001 0.000 0.254 40 E C 0.375 176.914 176.600 -0.101 0.000 1.213 40 E CA -0.840 55.509 56.400 -0.084 0.000 0.995 40 E CB 0.649 30.286 29.700 -0.105 0.000 1.233 40 E HN 0.690 nan 8.360 nan 0.000 0.556 41 G N -0.814 107.889 108.800 -0.162 0.000 2.559 41 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.235 41 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.235 41 G C -0.548 174.258 174.900 -0.156 0.000 1.266 41 G CA 0.249 45.190 45.100 -0.266 0.000 0.847 41 G HN 0.863 nan 8.290 nan 0.000 0.583 42 H N -2.520 116.583 119.070 0.055 0.000 2.921 42 H HA -0.192 4.363 4.556 -0.001 0.000 0.281 42 H C 0.362 175.709 175.328 0.031 0.000 1.165 42 H CA 0.279 56.371 56.048 0.073 0.000 1.151 42 H CB -1.912 27.909 29.762 0.099 0.000 1.311 42 H HN 0.321 nan 8.280 nan 0.000 0.361 43 V N 0.755 120.706 119.914 0.061 0.000 2.607 43 V HA 0.196 4.316 4.120 -0.001 0.000 0.289 43 V C 0.684 176.758 176.094 -0.032 0.000 1.053 43 V CA -0.292 62.011 62.300 0.005 0.000 0.996 43 V CB 1.850 33.648 31.823 -0.040 0.000 0.995 43 V HN 0.228 nan 8.190 nan 0.000 0.476 44 K N 4.604 124.968 120.400 -0.060 0.000 2.413 44 K HA 0.536 4.855 4.320 -0.001 0.000 0.257 44 K C -1.462 175.034 176.600 -0.173 0.000 0.946 44 K CA -0.641 55.592 56.287 -0.089 0.000 0.823 44 K CB 1.121 33.594 32.500 -0.046 0.000 1.109 44 K HN 0.477 nan 8.250 nan 0.000 0.427 45 I N 4.825 125.274 120.570 -0.202 0.000 2.354 45 I HA 0.226 4.396 4.170 -0.001 0.000 0.286 45 I C 0.147 176.159 176.117 -0.176 0.000 1.007 45 I CA -0.708 60.437 61.300 -0.258 0.000 1.167 45 I CB 0.703 38.500 38.000 -0.339 0.000 1.320 45 I HN 0.629 nan 8.210 nan 0.000 0.458 46 C N 4.230 123.434 119.300 -0.160 0.000 2.362 46 C HA 0.660 5.119 4.460 -0.001 0.000 0.363 46 C C 1.237 176.167 174.990 -0.101 0.000 1.220 46 C CA -0.547 58.402 59.018 -0.115 0.000 2.379 46 C CB 1.311 28.986 27.740 -0.109 0.000 2.351 46 C HN 0.865 nan 8.230 nan 0.000 0.582 47 A N 1.137 123.914 122.820 -0.072 0.000 2.587 47 A HA 0.417 4.737 4.320 -0.001 0.000 0.235 47 A C 1.361 178.913 177.584 -0.053 0.000 1.044 47 A CA 0.977 52.981 52.037 -0.055 0.000 0.754 47 A CB -0.801 18.178 19.000 -0.034 0.000 0.968 47 A HN 2.310 nan 8.150 nan 0.000 0.509 48 G N 1.401 110.172 108.800 -0.050 0.000 2.195 48 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.224 48 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.224 48 G C 0.407 175.273 174.900 -0.057 0.000 0.990 48 G CA 0.221 45.296 45.100 -0.042 0.000 0.639 48 G HN 1.248 nan 8.290 nan 0.000 0.514 49 S N 1.263 116.914 115.700 -0.083 0.000 2.481 49 S HA 0.450 4.920 4.470 -0.001 0.000 0.276 49 S C 0.044 174.596 174.600 -0.079 0.000 1.247 49 S CA 0.049 58.188 58.200 -0.102 0.000 1.053 49 S CB 1.183 64.287 63.200 -0.161 0.000 0.925 49 S HN 0.423 nan 8.310 nan 0.000 0.491 50 E N 2.898 123.066 120.200 -0.054 0.000 2.114 50 E HA 0.391 4.741 4.350 -0.001 0.000 0.266 50 E C -0.862 175.728 176.600 -0.017 0.000 0.896 50 E CA -0.200 56.180 56.400 -0.032 0.000 0.750 50 E CB 1.002 30.693 29.700 -0.014 0.000 1.121 50 E HN 0.505 nan 8.360 nan 0.000 0.413 51 I N 2.512 123.071 120.570 -0.018 0.000 2.436 51 I HA 0.323 4.493 4.170 -0.001 0.000 0.289 51 I C 0.898 177.027 176.117 0.021 0.000 1.010 51 I CA -0.592 60.723 61.300 0.025 0.000 1.098 51 I CB 1.830 39.840 38.000 0.017 0.000 1.266 51 I HN 0.537 nan 8.210 nan 0.000 0.434 52 G N 5.645 114.470 108.800 0.042 0.000 2.514 52 G HA2 0.303 4.263 3.960 -0.001 0.000 0.245 52 G HA3 0.303 4.263 3.960 -0.001 0.000 0.245 52 G C -0.225 174.636 174.900 -0.065 0.000 1.488 52 G CA -0.507 44.594 45.100 0.002 0.000 1.063 52 G HN 0.507 nan 8.290 nan 0.000 0.557 53 K N -0.875 119.456 120.400 -0.115 0.000 2.098 53 K HA 0.380 4.700 4.320 -0.001 0.000 0.258 53 K C -0.630 175.789 176.600 -0.301 0.000 0.973 53 K CA -0.588 55.498 56.287 -0.335 0.000 0.898 53 K CB 1.126 33.413 32.500 -0.354 0.000 1.057 53 K HN 0.334 nan 8.250 nan 0.000 0.447 54 F N -0.167 119.634 119.950 -0.248 0.000 3.079 54 F HA -0.302 4.225 4.527 -0.000 0.000 0.274 54 F C 0.220 175.889 175.800 -0.219 0.000 0.940 54 F CA 0.135 57.953 58.000 -0.303 0.000 0.932 54 F CB -1.726 36.906 39.000 -0.613 0.000 0.891 54 F HN 0.549 nan 8.300 nan 0.000 0.722 55 N N 1.064 119.759 118.700 -0.008 0.000 2.483 55 N HA 0.505 5.244 4.740 -0.001 0.000 0.269 55 N C 0.072 175.556 175.510 -0.044 0.000 1.209 55 N CA -0.527 52.512 53.050 -0.019 0.000 0.969 55 N CB 1.286 39.783 38.487 0.018 0.000 1.173 55 N HN 0.354 nan 8.380 nan 0.000 0.475 56 R N 0.902 121.298 120.500 -0.174 0.000 2.561 56 R HA 0.398 4.737 4.340 -0.001 0.000 0.297 56 R C -1.482 174.656 176.300 -0.270 0.000 0.969 56 R CA -0.481 55.553 56.100 -0.110 0.000 0.879 56 R CB 0.763 31.054 30.300 -0.014 0.000 1.178 56 R HN 0.376 nan 8.270 nan 0.000 0.445 57 F N 3.788 123.789 119.950 0.084 0.000 2.382 57 F HA 0.369 4.896 4.527 -0.001 0.000 0.361 57 F C 0.567 176.388 175.800 0.036 0.000 1.109 57 F CA -0.617 57.431 58.000 0.081 0.000 1.031 57 F CB 1.089 40.055 39.000 -0.057 0.000 1.234 57 F HN 0.328 nan 8.300 nan 0.000 0.445 58 H N 1.607 120.731 119.070 0.089 0.000 2.603 58 H HA 0.109 4.664 4.556 -0.001 0.000 0.370 58 H C 0.213 175.523 175.328 -0.031 0.000 1.225 58 H CA -0.540 55.516 56.048 0.013 0.000 1.410 58 H CB 0.947 30.696 29.762 -0.020 0.000 1.495 58 H HN 0.517 nan 8.280 nan 0.000 0.602 59 Q N 0.288 120.105 119.800 0.027 0.000 2.398 59 Q HA -0.123 4.216 4.340 -0.001 0.000 0.329 59 Q C 0.776 176.621 176.000 -0.258 0.000 1.079 59 Q CA 1.163 56.928 55.803 -0.065 0.000 1.041 59 Q CB 0.151 28.866 28.738 -0.037 0.000 1.084 59 Q HN 1.040 nan 8.270 nan 0.000 0.386 60 G N 2.217 110.961 108.800 -0.095 0.000 2.179 60 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.260 60 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.260 60 G C 0.228 175.143 174.900 0.025 0.000 0.977 60 G CA 0.151 45.217 45.100 -0.056 0.000 0.641 60 G HN 0.991 nan 8.290 nan 0.000 0.533 61 A N -0.152 122.673 122.820 0.008 0.000 2.511 61 A HA 0.577 4.897 4.320 -0.001 0.000 0.242 61 A C 0.753 178.364 177.584 0.046 0.000 1.069 61 A CA 0.745 52.830 52.037 0.079 0.000 0.763 61 A CB 0.446 19.544 19.000 0.163 0.000 1.001 61 A HN 1.895 nan 8.150 nan 0.000 0.498 62 V N 1.655 121.593 119.914 0.041 0.000 2.409 62 V HA 0.712 4.831 4.120 -0.001 0.000 0.291 62 V C -0.629 175.418 176.094 -0.078 0.000 1.020 62 V CA -0.851 61.438 62.300 -0.019 0.000 0.848 62 V CB 1.237 33.067 31.823 0.011 0.000 0.990 62 V HN 0.577 nan 8.190 nan 0.000 0.430 63 I N 4.844 125.316 120.570 -0.164 0.000 2.418 63 I HA 0.715 4.885 4.170 -0.001 0.000 0.287 63 I C 1.062 177.063 176.117 -0.194 0.000 1.008 63 I CA 0.404 61.570 61.300 -0.224 0.000 1.104 63 I CB 0.743 38.517 38.000 -0.378 0.000 1.264 63 I HN 1.109 nan 8.210 nan 0.000 0.438 64 G N 4.947 113.649 108.800 -0.163 0.000 2.147 64 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.244 64 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.244 64 G C 0.196 174.994 174.900 -0.171 0.000 1.005 64 G CA 0.163 45.173 45.100 -0.150 0.000 0.713 64 G HN 0.758 nan 8.290 nan 0.000 0.515 65 V N -1.952 117.823 119.914 -0.232 0.000 3.139 65 V HA 0.589 4.708 4.120 -0.001 0.000 0.307 65 V C 1.459 177.335 176.094 -0.362 0.000 1.095 65 V CA -0.865 61.256 62.300 -0.298 0.000 1.160 65 V CB 0.554 32.163 31.823 -0.356 0.000 1.003 65 V HN 0.299 nan 8.190 nan 0.000 0.489 66 M N 2.628 122.083 119.600 -0.242 0.000 2.248 66 M HA 0.205 4.684 4.480 -0.001 0.000 0.343 66 M C -2.034 174.150 176.300 -0.194 0.000 1.243 66 M CA -1.275 53.936 55.300 -0.147 0.000 1.025 66 M CB -0.803 31.795 32.600 -0.004 0.000 1.759 66 M HN 0.541 nan 8.290 nan 0.000 0.452 67 P HA -0.010 nan 4.420 nan 0.000 0.265 67 P C -0.661 176.712 177.300 0.121 0.000 1.187 67 P CA 0.250 63.328 63.100 -0.036 0.000 0.766 67 P CB 0.285 31.644 31.700 -0.569 0.000 0.820 68 Q N 1.965 121.948 119.800 0.305 0.000 2.844 68 Q HA 0.189 4.528 4.340 -0.001 0.000 0.235 68 Q C -0.582 175.492 176.000 0.125 0.000 1.336 68 Q CA 0.300 56.218 55.803 0.191 0.000 1.026 68 Q CB -0.165 28.671 28.738 0.163 0.000 1.513 68 Q HN 0.289 nan 8.270 nan 0.000 0.577 69 D N 1.229 121.659 120.400 0.051 0.000 2.616 69 D HA 0.095 4.734 4.640 -0.001 0.000 0.238 69 D C 0.372 176.715 176.300 0.072 0.000 1.354 69 D CA -0.414 53.590 54.000 0.006 0.000 0.970 69 D CB 1.189 41.839 40.800 -0.250 0.000 1.369 69 D HN 0.303 nan 8.370 nan 0.000 0.585 70 L N 2.327 123.590 121.223 0.068 0.000 2.131 70 L HA -0.003 4.336 4.340 -0.001 0.000 0.210 70 L C 1.996 178.903 176.870 0.062 0.000 1.092 70 L CA 1.651 56.528 54.840 0.062 0.000 0.759 70 L CB 0.001 42.089 42.059 0.048 0.000 0.903 70 L HN 0.517 nan 8.230 nan 0.000 0.435 71 G N -1.260 107.583 108.800 0.072 0.000 2.939 71 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.210 71 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.210 71 G C 0.404 175.348 174.900 0.072 0.000 1.160 71 G CA -0.425 44.711 45.100 0.060 0.000 0.770 71 G HN 0.141 nan 8.290 nan 0.000 0.543 72 F N 2.199 122.122 119.950 -0.045 0.000 2.538 72 F HA 0.344 4.871 4.527 -0.001 0.000 0.371 72 F C 0.209 175.987 175.800 -0.036 0.000 1.087 72 F CA -1.647 56.320 58.000 -0.056 0.000 1.250 72 F CB 0.634 39.574 39.000 -0.099 0.000 1.110 72 F HN -0.053 nan 8.300 nan 0.000 0.570 73 N N 5.580 123.741 118.700 -0.899 0.000 2.401 73 N HA 0.049 4.789 4.740 -0.001 0.000 0.255 73 N C 0.315 175.158 175.510 -1.113 0.000 1.110 73 N CA 0.152 52.760 53.050 -0.737 0.000 0.949 73 N CB 0.829 39.052 38.487 -0.439 0.000 1.110 73 N HN 0.794 nan 8.380 nan 0.000 0.490 74 Q N 2.043 121.499 119.800 -0.572 0.000 2.482 74 Q HA -0.020 4.320 4.340 -0.001 0.000 0.209 74 Q C 0.625 176.521 176.000 -0.173 0.000 0.961 74 Q CA 0.634 56.262 55.803 -0.291 0.000 0.945 74 Q CB 0.317 29.023 28.738 -0.053 0.000 1.012 74 Q HN 0.704 nan 8.270 nan 0.000 0.515 75 Q N -0.006 119.666 119.800 -0.213 0.000 2.451 75 Q HA 0.090 4.429 4.340 -0.001 0.000 0.206 75 Q C 0.081 176.022 176.000 -0.099 0.000 0.947 75 Q CA 0.123 55.853 55.803 -0.121 0.000 0.937 75 Q CB 0.324 28.998 28.738 -0.107 0.000 1.025 75 Q HN 0.331 nan 8.270 nan 0.000 0.511 76 L N 1.292 122.424 121.223 -0.151 0.000 2.397 76 L HA 0.109 4.448 4.340 -0.001 0.000 0.271 76 L C -0.070 176.838 176.870 0.064 0.000 1.148 76 L CA -0.588 54.223 54.840 -0.048 0.000 0.825 76 L CB 0.432 42.452 42.059 -0.064 0.000 1.117 76 L HN 0.090 nan 8.230 nan 0.000 0.456 77 L N 3.839 125.093 121.223 0.052 0.000 2.375 77 L HA 0.216 4.556 4.340 -0.001 0.000 0.276 77 L C 0.507 177.419 176.870 0.071 0.000 1.162 77 L CA 0.263 55.135 54.840 0.053 0.000 0.991 77 L CB 0.250 42.323 42.059 0.023 0.000 1.315 77 L HN 0.734 nan 8.230 nan 0.000 0.431 78 T N 0.603 115.216 114.554 0.099 0.000 2.949 78 T HA 0.649 4.999 4.350 -0.001 0.000 0.287 78 T C -0.165 174.544 174.700 0.015 0.000 1.034 78 T CA -0.948 61.194 62.100 0.071 0.000 1.018 78 T CB 1.937 70.861 68.868 0.094 0.000 1.135 78 T HN 0.332 nan 8.240 nan 0.000 0.532 79 K N 0.268 120.663 120.400 -0.008 0.000 2.395 79 K HA 0.620 4.939 4.320 -0.001 0.000 0.247 79 K C -1.114 175.460 176.600 -0.043 0.000 0.973 79 K CA -0.932 55.340 56.287 -0.024 0.000 0.828 79 K CB 2.462 34.956 32.500 -0.011 0.000 1.272 79 K HN 0.735 nan 8.250 nan 0.000 0.439 80 T N 0.965 115.488 114.554 -0.052 0.000 2.809 80 T HA 0.312 4.662 4.350 -0.001 0.000 0.284 80 T C -0.722 173.954 174.700 -0.039 0.000 0.992 80 T CA -0.627 61.438 62.100 -0.058 0.000 0.957 80 T CB 1.365 70.180 68.868 -0.089 0.000 0.942 80 T HN 0.145 nan 8.240 nan 0.000 0.439 81 V N 5.157 125.061 119.914 -0.017 0.000 2.357 81 V HA 0.539 4.658 4.120 -0.001 0.000 0.284 81 V C -0.333 175.782 176.094 0.035 0.000 1.018 81 V CA -0.666 61.638 62.300 0.007 0.000 0.841 81 V CB 1.035 32.866 31.823 0.013 0.000 0.991 81 V HN 0.807 nan 8.190 nan 0.000 0.437 82 I N 3.714 124.317 120.570 0.056 0.000 2.498 82 I HA 0.593 4.762 4.170 -0.001 0.000 0.290 82 I C 1.003 177.188 176.117 0.112 0.000 1.032 82 I CA -0.260 61.111 61.300 0.119 0.000 1.073 82 I CB 2.133 40.238 38.000 0.175 0.000 1.251 82 I HN 0.685 nan 8.210 nan 0.000 0.426 83 G N 4.353 113.225 108.800 0.121 0.000 2.873 83 G HA2 0.204 4.163 3.960 -0.001 0.000 0.170 83 G HA3 0.204 4.163 3.960 -0.001 0.000 0.170 83 G C -0.534 174.427 174.900 0.102 0.000 1.608 83 G CA -0.142 45.016 45.100 0.097 0.000 1.084 83 G HN 0.523 nan 8.290 nan 0.000 0.563 84 D N -1.294 119.172 120.400 0.109 0.000 2.228 84 D HA 0.410 5.049 4.640 -0.001 0.000 0.247 84 D C -0.265 176.134 176.300 0.165 0.000 0.995 84 D CA -0.407 53.658 54.000 0.109 0.000 0.903 84 D CB 1.066 41.967 40.800 0.168 0.000 1.205 84 D HN 0.569 nan 8.370 nan 0.000 0.459 85 H N -0.828 118.318 119.070 0.127 0.000 2.820 85 H HA -0.155 4.401 4.556 -0.001 0.000 0.295 85 H C -0.276 175.051 175.328 -0.002 0.000 1.187 85 H CA 0.527 56.623 56.048 0.080 0.000 1.144 85 H CB -1.163 28.631 29.762 0.054 0.000 1.354 85 H HN 0.220 nan 8.280 nan 0.000 0.395 86 N N 0.699 119.429 118.700 0.051 0.000 2.509 86 N HA 0.411 5.151 4.740 -0.001 0.000 0.287 86 N C 0.143 175.509 175.510 -0.239 0.000 1.121 86 N CA -0.230 52.761 53.050 -0.099 0.000 0.977 86 N CB 1.581 40.040 38.487 -0.047 0.000 1.167 86 N HN 0.208 nan 8.380 nan 0.000 0.476 87 I N 2.238 122.534 120.570 -0.457 0.000 2.382 87 I HA 0.301 4.470 4.170 -0.001 0.000 0.286 87 I C -0.954 174.755 176.117 -0.680 0.000 1.002 87 I CA -0.581 60.401 61.300 -0.531 0.000 1.135 87 I CB 0.685 38.258 38.000 -0.712 0.000 1.288 87 I HN 0.239 nan 8.210 nan 0.000 0.448 88 F N 5.774 125.527 119.950 -0.329 0.000 2.361 88 F HA 0.495 5.021 4.527 -0.001 0.000 0.364 88 F C 0.720 176.427 175.800 -0.154 0.000 1.117 88 F CA -0.757 57.128 58.000 -0.191 0.000 1.071 88 F CB 0.678 39.550 39.000 -0.213 0.000 1.188 88 F HN 0.334 nan 8.300 nan 0.000 0.464 89 R N 0.950 121.391 120.500 -0.099 0.000 2.571 89 R HA 0.269 4.608 4.340 -0.001 0.000 0.259 89 R C -0.175 176.101 176.300 -0.039 0.000 1.226 89 R CA -0.930 55.039 56.100 -0.219 0.000 1.157 89 R CB 0.301 30.470 30.300 -0.220 0.000 1.220 89 R HN 0.511 nan 8.270 nan 0.000 0.605 90 E N 0.605 120.763 120.200 -0.070 0.000 2.417 90 E HA -0.020 4.330 4.350 -0.001 0.000 0.261 90 E C -0.471 176.064 176.600 -0.108 0.000 1.000 90 E CA 0.689 56.990 56.400 -0.165 0.000 0.919 90 E CB -0.244 29.348 29.700 -0.180 0.000 0.955 90 E HN 0.422 nan 8.360 nan 0.000 0.455 91 Y N -0.358 119.997 120.300 0.091 0.000 4.753 91 Y HA -0.345 4.204 4.550 -0.001 0.000 0.232 91 Y C 0.653 176.585 175.900 0.054 0.000 1.029 91 Y CA 0.417 58.555 58.100 0.063 0.000 1.996 91 Y CB -2.229 36.259 38.460 0.046 0.000 1.602 91 Y HN 0.486 nan 8.280 nan 0.000 0.621 92 S N 1.779 117.565 115.700 0.143 0.000 2.568 92 S HA 0.378 4.847 4.470 -0.001 0.000 0.282 92 S C 0.055 174.750 174.600 0.158 0.000 1.338 92 S CA 0.034 58.320 58.200 0.144 0.000 1.045 92 S CB 0.942 64.243 63.200 0.167 0.000 0.873 92 S HN 0.463 nan 8.310 nan 0.000 0.516 93 N N 1.265 120.068 118.700 0.173 0.000 2.533 93 N HA 0.487 5.226 4.740 -0.001 0.000 0.289 93 N C -1.385 174.257 175.510 0.220 0.000 1.103 93 N CA -0.830 52.345 53.050 0.209 0.000 0.877 93 N CB 1.134 39.788 38.487 0.278 0.000 1.419 93 N HN 0.441 nan 8.380 nan 0.000 0.517 94 I N 1.834 122.469 120.570 0.109 0.000 2.362 94 I HA 0.261 4.431 4.170 -0.001 0.000 0.289 94 I C 0.076 176.250 176.117 0.095 0.000 0.994 94 I CA -0.443 60.869 61.300 0.019 0.000 1.158 94 I CB 0.709 38.634 38.000 -0.125 0.000 1.315 94 I HN 0.632 nan 8.210 nan 0.000 0.451 95 H N 5.202 124.198 119.070 -0.124 0.000 2.467 95 H HA 0.279 4.835 4.556 -0.001 0.000 0.331 95 H C 0.110 175.359 175.328 -0.133 0.000 1.120 95 H CA -0.820 55.171 56.048 -0.094 0.000 1.270 95 H CB 2.278 32.016 29.762 -0.039 0.000 1.466 95 H HN 0.506 nan 8.280 nan 0.000 0.504 96 K N 1.544 121.901 120.400 -0.072 0.000 2.120 96 K HA 0.324 4.643 4.320 -0.001 0.000 0.245 96 K C 0.600 177.114 176.600 -0.144 0.000 1.024 96 K CA -0.661 55.561 56.287 -0.109 0.000 0.906 96 K CB 0.503 32.932 32.500 -0.119 0.000 1.051 96 K HN 0.545 nan 8.250 nan 0.000 0.491 97 G N -0.561 108.158 108.800 -0.134 0.000 2.653 97 G HA2 0.157 4.116 3.960 -0.001 0.000 0.265 97 G HA3 0.157 4.116 3.960 -0.001 0.000 0.265 97 G C 0.509 175.256 174.900 -0.256 0.000 1.237 97 G CA -0.119 44.895 45.100 -0.143 0.000 0.946 97 G HN 0.770 nan 8.290 nan 0.000 0.522 98 T N -3.156 111.304 114.554 -0.157 0.000 3.010 98 T HA 0.337 4.686 4.350 -0.001 0.000 0.257 98 T C 0.559 175.398 174.700 0.233 0.000 1.020 98 T CA 0.102 62.135 62.100 -0.111 0.000 0.938 98 T CB 0.160 68.975 68.868 -0.089 0.000 1.049 98 T HN 0.444 nan 8.240 nan 0.000 0.522 99 K N 0.780 121.268 120.400 0.146 0.000 2.477 99 K HA 0.474 4.793 4.320 -0.001 0.000 0.255 99 K C 0.487 177.149 176.600 0.104 0.000 0.952 99 K CA -0.767 55.609 56.287 0.148 0.000 0.826 99 K CB 2.422 34.998 32.500 0.127 0.000 1.331 99 K HN -0.122 nan 8.250 nan 0.000 0.437 100 E N 1.772 122.026 120.200 0.090 0.000 2.086 100 E HA -0.265 4.085 4.350 -0.001 0.000 0.205 100 E C 0.642 177.273 176.600 0.052 0.000 1.027 100 E CA 2.684 59.122 56.400 0.063 0.000 0.830 100 E CB -0.108 29.622 29.700 0.050 0.000 0.751 100 E HN 0.689 nan 8.360 nan 0.000 0.456 101 D N -0.966 119.467 120.400 0.056 0.000 2.325 101 D HA 0.079 4.718 4.640 -0.001 0.000 0.225 101 D C -0.127 176.207 176.300 0.057 0.000 1.096 101 D CA 0.197 54.228 54.000 0.052 0.000 0.844 101 D CB 0.227 41.058 40.800 0.052 0.000 0.925 101 D HN 0.043 nan 8.370 nan 0.000 0.513 102 S N 1.375 117.111 115.700 0.061 0.000 2.130 102 S HA 0.348 4.817 4.470 -0.001 0.000 0.165 102 S C -2.770 171.843 174.600 0.021 0.000 1.677 102 S CA -1.274 56.961 58.200 0.059 0.000 1.227 102 S CB 0.483 63.741 63.200 0.097 0.000 1.115 102 S HN -0.042 nan 8.310 nan 0.000 0.452 103 P HA 0.290 nan 4.420 nan 0.000 0.278 103 P C -0.544 176.729 177.300 -0.045 0.000 1.266 103 P CA -0.330 62.760 63.100 -0.018 0.000 0.807 103 P CB 0.511 32.207 31.700 -0.006 0.000 1.094 104 T N 0.533 115.048 114.554 -0.065 0.000 2.814 104 T HA 0.285 4.635 4.350 -0.001 0.000 0.297 104 T C 0.050 174.725 174.700 -0.042 0.000 0.956 104 T CA -0.048 62.005 62.100 -0.079 0.000 1.123 104 T CB -0.027 68.783 68.868 -0.097 0.000 0.902 104 T HN 0.086 nan 8.240 nan 0.000 0.528 105 V N 5.501 125.397 119.914 -0.029 0.000 2.448 105 V HA 0.514 4.634 4.120 -0.001 0.000 0.295 105 V C -0.170 175.942 176.094 0.030 0.000 1.025 105 V CA -0.784 61.520 62.300 0.007 0.000 0.859 105 V CB 1.459 33.291 31.823 0.016 0.000 0.988 105 V HN 0.782 nan 8.190 nan 0.000 0.431 106 I N 3.494 124.103 120.570 0.064 0.000 2.436 106 I HA 0.590 4.760 4.170 -0.001 0.000 0.289 106 I C 1.073 177.253 176.117 0.105 0.000 1.010 106 I CA -0.192 61.179 61.300 0.118 0.000 1.098 106 I CB 2.044 40.158 38.000 0.189 0.000 1.266 106 I HN 0.716 nan 8.210 nan 0.000 0.434 107 G N 5.323 114.172 108.800 0.082 0.000 2.935 107 G HA2 0.179 4.138 3.960 -0.001 0.000 0.157 107 G HA3 0.179 4.138 3.960 -0.001 0.000 0.157 107 G C -0.070 174.868 174.900 0.064 0.000 1.712 107 G CA -0.218 44.918 45.100 0.059 0.000 1.071 107 G HN 0.568 nan 8.290 nan 0.000 0.539 108 N N -0.317 118.402 118.700 0.030 0.000 2.335 108 N HA 0.349 5.088 4.740 -0.001 0.000 0.304 108 N C -0.462 175.033 175.510 -0.025 0.000 1.135 108 N CA -0.617 52.458 53.050 0.042 0.000 0.817 108 N CB 1.817 40.346 38.487 0.069 0.000 1.294 108 N HN 0.531 nan 8.380 nan 0.000 0.497 109 K N -0.799 119.604 120.400 0.006 0.000 3.160 109 K HA -0.162 4.157 4.320 -0.001 0.000 0.280 109 K C -0.565 175.945 176.600 -0.150 0.000 1.154 109 K CA 0.578 56.834 56.287 -0.052 0.000 0.822 109 K CB -1.237 31.206 32.500 -0.095 0.000 1.239 109 K HN 0.559 nan 8.250 nan 0.000 0.489 110 N N 0.376 118.969 118.700 -0.179 0.000 2.513 110 N HA 0.197 4.937 4.740 -0.001 0.000 0.274 110 N C -0.852 174.391 175.510 -0.445 0.000 1.189 110 N CA -0.034 52.799 53.050 -0.362 0.000 0.975 110 N CB 0.602 38.841 38.487 -0.414 0.000 1.157 110 N HN 0.077 nan 8.380 nan 0.000 0.465 111 Y N 1.232 121.092 120.300 -0.733 0.000 2.326 111 Y HA 0.364 4.913 4.550 -0.001 0.000 0.331 111 Y C -1.236 174.173 175.900 -0.817 0.000 0.962 111 Y CA -0.868 56.877 58.100 -0.592 0.000 1.167 111 Y CB 0.472 38.713 38.460 -0.364 0.000 1.148 111 Y HN 0.326 nan 8.280 nan 0.000 0.463 112 F N 6.176 125.858 119.950 -0.447 0.000 2.332 112 F HA 0.453 4.979 4.527 -0.001 0.000 0.368 112 F C 0.185 175.870 175.800 -0.191 0.000 1.110 112 F CA -0.673 57.155 58.000 -0.287 0.000 1.087 112 F CB 0.741 39.537 39.000 -0.341 0.000 1.235 112 F HN 0.314 nan 8.300 nan 0.000 0.470 113 M N 1.600 121.236 119.600 0.060 0.000 2.157 113 M HA 0.298 4.778 4.480 -0.001 0.000 0.304 113 M C 1.117 177.366 176.300 -0.085 0.000 1.171 113 M CA -0.274 55.063 55.300 0.061 0.000 1.157 113 M CB 0.422 33.078 32.600 0.093 0.000 1.403 113 M HN 0.752 nan 8.290 nan 0.000 0.473 114 G N 0.837 109.536 108.800 -0.170 0.000 2.391 114 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.234 114 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.234 114 G C 0.456 175.000 174.900 -0.593 0.000 1.284 114 G CA -0.249 44.661 45.100 -0.315 0.000 0.873 114 G HN 0.945 nan 8.290 nan 0.000 0.549 115 N N -1.396 117.198 118.700 -0.178 0.000 2.863 115 N HA -0.221 4.519 4.740 -0.001 0.000 0.245 115 N C 0.966 176.450 175.510 -0.044 0.000 1.001 115 N CA 1.335 54.335 53.050 -0.082 0.000 0.901 115 N CB -1.404 37.019 38.487 -0.107 0.000 1.124 115 N HN 1.029 nan 8.380 nan 0.000 0.582 116 S N -0.449 115.229 115.700 -0.036 0.000 2.585 116 S HA 0.396 4.866 4.470 -0.001 0.000 0.273 116 S C -0.116 174.569 174.600 0.142 0.000 1.339 116 S CA -0.348 57.881 58.200 0.049 0.000 1.028 116 S CB 2.067 65.303 63.200 0.060 0.000 0.906 116 S HN 0.413 nan 8.310 nan 0.000 0.528 117 H N 0.106 119.185 119.070 0.014 0.000 2.667 117 H HA 0.603 5.159 4.556 -0.001 0.000 0.353 117 H C -1.677 173.627 175.328 -0.040 0.000 1.072 117 H CA -0.759 55.277 56.048 -0.019 0.000 1.214 117 H CB 1.466 31.187 29.762 -0.067 0.000 1.600 117 H HN 0.522 nan 8.280 nan 0.000 0.527 118 V N 5.528 125.064 119.914 -0.629 0.000 2.350 118 V HA 0.457 4.576 4.120 -0.001 0.000 0.285 118 V C 1.019 176.605 176.094 -0.847 0.000 1.014 118 V CA -0.186 61.768 62.300 -0.577 0.000 0.831 118 V CB 1.159 32.832 31.823 -0.250 0.000 1.000 118 V HN 1.034 nan 8.190 nan 0.000 0.433 119 G N 2.858 111.146 108.800 -0.854 0.000 2.636 119 G HA2 0.285 4.245 3.960 -0.001 0.000 0.246 119 G HA3 0.285 4.245 3.960 -0.001 0.000 0.246 119 G C -0.008 174.623 174.900 -0.449 0.000 1.216 119 G CA -0.368 44.357 45.100 -0.624 0.000 0.854 119 G HN 1.104 nan 8.290 nan 0.000 0.572 120 H N -1.018 117.898 119.070 -0.256 0.000 3.140 120 H HA 0.099 4.655 4.556 -0.001 0.000 0.316 120 H C 0.323 175.384 175.328 -0.446 0.000 0.986 120 H CA 0.295 56.176 56.048 -0.278 0.000 1.397 120 H CB 0.231 29.831 29.762 -0.270 0.000 1.377 120 H HN 0.600 nan 8.280 nan 0.000 0.585 121 D N -0.126 120.085 120.400 -0.316 0.000 3.079 121 D HA -0.237 4.403 4.640 -0.001 0.000 0.214 121 D C -0.341 175.724 176.300 -0.392 0.000 1.145 121 D CA 0.927 54.684 54.000 -0.406 0.000 0.958 121 D CB -1.793 38.557 40.800 -0.750 0.000 1.117 121 D HN 0.572 nan 8.370 nan 0.000 0.416 122 C N 1.055 120.147 119.300 -0.347 0.000 2.703 122 C HA 0.249 4.708 4.460 -0.001 0.000 0.411 122 C C 0.889 175.786 174.990 -0.155 0.000 1.290 122 C CA -0.276 58.585 59.018 -0.262 0.000 2.054 122 C CB 0.131 27.727 27.740 -0.239 0.000 2.732 122 C HN 0.204 nan 8.230 nan 0.000 0.650 123 I N 3.447 123.943 120.570 -0.123 0.000 2.466 123 I HA 0.516 4.685 4.170 -0.001 0.000 0.289 123 I C -0.517 175.583 176.117 -0.028 0.000 1.026 123 I CA -0.463 60.805 61.300 -0.053 0.000 1.078 123 I CB 1.231 39.215 38.000 -0.027 0.000 1.249 123 I HN 0.397 nan 8.210 nan 0.000 0.429 124 L N 4.953 126.182 121.223 0.010 0.000 2.409 124 L HA 0.672 5.012 4.340 -0.001 0.000 0.272 124 L C 0.841 177.728 176.870 0.028 0.000 0.980 124 L CA -0.070 54.784 54.840 0.023 0.000 0.826 124 L CB 1.951 44.048 42.059 0.064 0.000 1.268 124 L HN 0.716 nan 8.230 nan 0.000 0.407 125 G N 1.918 110.725 108.800 0.012 0.000 3.048 125 G HA2 0.143 4.103 3.960 -0.001 0.000 0.151 125 G HA3 0.143 4.103 3.960 -0.001 0.000 0.151 125 G C -0.134 174.740 174.900 -0.044 0.000 1.803 125 G CA -0.209 44.893 45.100 0.004 0.000 1.047 125 G HN 0.532 nan 8.290 nan 0.000 0.513 126 N N 0.573 119.212 118.700 -0.101 0.000 2.319 126 N HA 0.256 4.995 4.740 -0.001 0.000 0.305 126 N C -0.330 174.927 175.510 -0.420 0.000 1.103 126 N CA -0.616 52.321 53.050 -0.189 0.000 0.815 126 N CB 1.499 39.906 38.487 -0.134 0.000 1.288 126 N HN 0.537 nan 8.380 nan 0.000 0.493 127 N N -0.012 118.406 118.700 -0.471 0.000 2.741 127 N HA -0.171 4.569 4.740 -0.001 0.000 0.251 127 N C -0.864 174.310 175.510 -0.560 0.000 1.112 127 N CA 0.554 53.190 53.050 -0.691 0.000 0.750 127 N CB -0.890 36.656 38.487 -1.569 0.000 1.119 127 N HN 0.592 nan 8.380 nan 0.000 0.561 128 N N 0.997 119.453 118.700 -0.406 0.000 2.513 128 N HA 0.385 5.124 4.740 -0.001 0.000 0.274 128 N C 0.339 175.612 175.510 -0.395 0.000 1.189 128 N CA 0.197 53.045 53.050 -0.337 0.000 0.975 128 N CB 1.141 39.451 38.487 -0.295 0.000 1.157 128 N HN 0.185 nan 8.380 nan 0.000 0.465 129 I N 1.896 122.243 120.570 -0.371 0.000 2.410 129 I HA 0.179 4.348 4.170 -0.001 0.000 0.286 129 I C -0.787 174.993 176.117 -0.561 0.000 1.009 129 I CA -0.800 60.221 61.300 -0.465 0.000 1.111 129 I CB 1.725 39.465 38.000 -0.432 0.000 1.262 129 I HN 0.120 nan 8.210 nan 0.000 0.443 130 L N 7.022 127.942 121.223 -0.504 0.000 2.264 130 L HA 0.430 4.770 4.340 -0.001 0.000 0.287 130 L C 0.315 177.033 176.870 -0.254 0.000 1.039 130 L CA 0.240 54.870 54.840 -0.350 0.000 0.829 130 L CB 1.069 42.993 42.059 -0.224 0.000 1.211 130 L HN 0.535 nan 8.230 nan 0.000 0.427 131 T N 2.527 116.904 114.554 -0.295 0.000 2.766 131 T HA 0.092 4.441 4.350 -0.001 0.000 0.295 131 T C -0.170 174.517 174.700 -0.021 0.000 1.024 131 T CA -0.136 61.864 62.100 -0.167 0.000 1.018 131 T CB 0.112 68.856 68.868 -0.207 0.000 1.002 131 T HN 0.524 nan 8.240 nan 0.000 0.532 132 H N -0.096 118.960 119.070 -0.023 0.000 3.167 132 H HA 0.273 4.829 4.556 -0.001 0.000 0.306 132 H C 1.553 176.894 175.328 0.022 0.000 0.965 132 H CA 1.782 57.842 56.048 0.019 0.000 1.408 132 H CB -0.307 29.472 29.762 0.028 0.000 1.406 132 H HN 0.904 nan 8.280 nan 0.000 0.576 133 G N 2.388 111.169 108.800 -0.033 0.000 2.184 133 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.264 133 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.264 133 G C 0.411 175.332 174.900 0.035 0.000 0.975 133 G CA 0.246 45.373 45.100 0.044 0.000 0.642 133 G HN 0.934 nan 8.290 nan 0.000 0.536 134 A N -0.349 122.482 122.820 0.018 0.000 2.388 134 A HA 0.732 5.052 4.320 -0.001 0.000 0.257 134 A C 0.571 178.176 177.584 0.034 0.000 1.095 134 A CA 0.432 52.476 52.037 0.012 0.000 0.791 134 A CB 0.960 19.945 19.000 -0.025 0.000 1.029 134 A HN 1.885 nan 8.150 nan 0.000 0.489 135 V N 1.133 121.068 119.914 0.035 0.000 2.531 135 V HA 0.697 4.816 4.120 -0.001 0.000 0.301 135 V C -0.632 175.472 176.094 0.016 0.000 1.034 135 V CA -0.722 61.622 62.300 0.073 0.000 0.865 135 V CB 1.017 32.890 31.823 0.083 0.000 0.995 135 V HN 0.672 nan 8.190 nan 0.000 0.424 136 L N 5.009 126.208 121.223 -0.040 0.000 2.282 136 L HA 0.826 5.166 4.340 -0.001 0.000 0.288 136 L C 0.992 177.767 176.870 -0.159 0.000 1.033 136 L CA -0.460 54.312 54.840 -0.113 0.000 0.807 136 L CB 1.502 43.468 42.059 -0.155 0.000 1.209 136 L HN 0.946 nan 8.230 nan 0.000 0.423 137 A N 2.585 125.315 122.820 -0.151 0.000 2.325 137 A HA 0.509 4.829 4.320 -0.001 0.000 0.260 137 A C 0.785 178.149 177.584 -0.368 0.000 1.133 137 A CA 0.281 52.193 52.037 -0.209 0.000 0.801 137 A CB -0.064 18.810 19.000 -0.210 0.000 1.092 137 A HN 0.798 nan 8.150 nan 0.000 0.504 138 G N -1.849 106.637 108.800 -0.524 0.000 2.559 138 G HA2 0.371 4.330 3.960 -0.001 0.000 0.235 138 G HA3 0.371 4.330 3.960 -0.001 0.000 0.235 138 G C 0.158 174.660 174.900 -0.663 0.000 1.266 138 G CA 0.508 45.051 45.100 -0.928 0.000 0.847 138 G HN 1.040 nan 8.290 nan 0.000 0.583 139 H N -1.797 116.871 119.070 -0.670 0.000 2.713 139 H HA -0.165 4.390 4.556 -0.001 0.000 0.311 139 H C 0.091 175.081 175.328 -0.564 0.000 1.175 139 H CA 0.730 56.379 56.048 -0.665 0.000 1.143 139 H CB -1.955 27.073 29.762 -1.224 0.000 1.434 139 H HN 0.256 nan 8.280 nan 0.000 0.418 140 V N 1.406 121.108 119.914 -0.353 0.000 2.481 140 V HA 0.260 4.379 4.120 -0.001 0.000 0.286 140 V C 0.908 176.827 176.094 -0.293 0.000 1.042 140 V CA -0.119 62.010 62.300 -0.286 0.000 0.928 140 V CB 2.075 33.777 31.823 -0.201 0.000 0.986 140 V HN 0.297 nan 8.190 nan 0.000 0.462 141 T N 6.331 120.657 114.554 -0.380 0.000 2.770 141 T HA 0.644 4.993 4.350 -0.001 0.000 0.283 141 T C -0.644 173.994 174.700 -0.104 0.000 0.988 141 T CA -0.340 61.564 62.100 -0.326 0.000 0.957 141 T CB 1.088 69.548 68.868 -0.681 0.000 0.930 141 T HN 0.215 nan 8.240 nan 0.000 0.443 142 L N 2.649 123.858 121.223 -0.023 0.000 2.334 142 L HA 0.687 5.027 4.340 -0.001 0.000 0.276 142 L C 1.126 178.047 176.870 0.084 0.000 1.014 142 L CA -0.023 54.842 54.840 0.041 0.000 0.815 142 L CB 1.517 43.569 42.059 -0.011 0.000 1.268 142 L HN 0.802 nan 8.230 nan 0.000 0.428 143 G N 1.707 110.587 108.800 0.134 0.000 3.048 143 G HA2 0.112 4.072 3.960 -0.001 0.000 0.151 143 G HA3 0.112 4.072 3.960 -0.001 0.000 0.151 143 G C -0.177 174.748 174.900 0.041 0.000 1.803 143 G CA -0.254 44.925 45.100 0.133 0.000 1.047 143 G HN 0.550 nan 8.290 nan 0.000 0.513 144 N N -0.929 117.788 118.700 0.028 0.000 2.319 144 N HA 0.426 5.166 4.740 -0.001 0.000 0.305 144 N C -0.662 174.790 175.510 -0.097 0.000 1.103 144 N CA -0.699 52.326 53.050 -0.041 0.000 0.815 144 N CB 1.630 40.170 38.487 0.088 0.000 1.288 144 N HN 0.329 nan 8.380 nan 0.000 0.493 145 F N -1.278 118.481 119.950 -0.318 0.000 3.057 145 F HA -0.270 4.257 4.527 -0.001 0.000 0.287 145 F C 0.546 176.186 175.800 -0.267 0.000 0.834 145 F CA 0.360 58.113 58.000 -0.412 0.000 1.147 145 F CB -1.677 36.735 39.000 -0.979 0.000 1.245 145 F HN 0.521 nan 8.300 nan 0.000 0.509 146 A N 0.180 122.972 122.820 -0.046 0.000 2.354 146 A HA 0.586 4.905 4.320 -0.001 0.000 0.269 146 A C -0.593 177.020 177.584 0.049 0.000 1.109 146 A CA -0.131 51.917 52.037 0.019 0.000 0.800 146 A CB 0.442 19.441 19.000 -0.002 0.000 1.045 146 A HN 0.386 nan 8.150 nan 0.000 0.489 147 F N 3.721 123.645 119.950 -0.045 0.000 2.460 147 F HA 0.532 5.059 4.527 -0.001 0.000 0.341 147 F C -0.796 174.977 175.800 -0.045 0.000 1.130 147 F CA -0.932 57.034 58.000 -0.056 0.000 0.962 147 F CB 1.016 39.994 39.000 -0.037 0.000 1.171 147 F HN 0.335 nan 8.300 nan 0.000 0.436 148 I N 5.272 125.626 120.570 -0.360 0.000 2.330 148 I HA 0.209 4.378 4.170 -0.001 0.000 0.289 148 I C 0.496 176.408 176.117 -0.342 0.000 1.001 148 I CA -0.170 61.003 61.300 -0.211 0.000 1.193 148 I CB 0.834 38.725 38.000 -0.182 0.000 1.345 148 I HN 0.540 nan 8.210 nan 0.000 0.461 149 S N 4.342 120.022 115.700 -0.033 0.000 2.640 149 S HA 0.536 5.005 4.470 -0.001 0.000 0.262 149 S C 0.649 175.250 174.600 0.002 0.000 1.232 149 S CA -0.227 58.010 58.200 0.061 0.000 0.988 149 S CB 0.970 64.313 63.200 0.238 0.000 1.034 149 S HN 0.811 nan 8.310 nan 0.000 0.569 150 G N 0.341 109.171 108.800 0.050 0.000 2.441 150 G HA2 0.401 4.361 3.960 -0.001 0.000 0.243 150 G HA3 0.401 4.361 3.960 -0.001 0.000 0.243 150 G C 0.100 175.029 174.900 0.048 0.000 1.281 150 G CA -0.371 44.761 45.100 0.055 0.000 0.854 150 G HN 1.070 nan 8.290 nan 0.000 0.560 151 L N -0.188 121.065 121.223 0.050 0.000 3.717 151 L HA -0.178 4.161 4.340 -0.001 0.000 0.414 151 L C 0.322 177.209 176.870 0.029 0.000 1.228 151 L CA -0.296 54.569 54.840 0.042 0.000 0.918 151 L CB -2.030 40.056 42.059 0.045 0.000 1.865 151 L HN 0.285 nan 8.230 nan 0.000 0.922 152 V N 0.285 120.211 119.914 0.020 0.000 2.607 152 V HA 0.708 4.827 4.120 -0.001 0.000 0.289 152 V C 0.857 176.960 176.094 0.015 0.000 1.053 152 V CA 0.295 62.605 62.300 0.017 0.000 0.996 152 V CB 1.710 33.539 31.823 0.009 0.000 0.995 152 V HN 0.372 nan 8.190 nan 0.000 0.476 153 A N 4.714 127.546 122.820 0.019 0.000 2.318 153 A HA 0.773 5.093 4.320 -0.001 0.000 0.317 153 A C -0.854 176.746 177.584 0.027 0.000 1.159 153 A CA -0.482 51.566 52.037 0.018 0.000 0.799 153 A CB 1.315 20.326 19.000 0.018 0.000 1.194 153 A HN 0.622 nan 8.150 nan 0.000 0.479 154 V N 4.319 124.243 119.914 0.015 0.000 2.384 154 V HA 0.220 4.340 4.120 -0.001 0.000 0.287 154 V C 0.437 176.556 176.094 0.042 0.000 1.020 154 V CA -0.686 61.633 62.300 0.033 0.000 0.850 154 V CB 1.100 32.927 31.823 0.007 0.000 0.987 154 V HN 0.966 nan 8.190 nan 0.000 0.436 155 H N 5.604 124.673 119.070 -0.002 0.000 2.871 155 H HA 0.078 4.633 4.556 -0.001 0.000 0.355 155 H C 0.344 175.664 175.328 -0.012 0.000 1.092 155 H CA -0.120 55.933 56.048 0.009 0.000 1.420 155 H CB 1.089 30.874 29.762 0.039 0.000 1.400 155 H HN 0.800 nan 8.280 nan 0.000 0.604 156 Q N 3.231 123.005 119.800 -0.043 0.000 2.349 156 Q HA -0.085 4.254 4.340 -0.001 0.000 0.287 156 Q C -0.118 176.040 176.000 0.262 0.000 1.044 156 Q CA 0.006 55.787 55.803 -0.037 0.000 0.918 156 Q CB 0.278 28.926 28.738 -0.150 0.000 1.242 156 Q HN 0.733 nan 8.270 nan 0.000 0.405 157 F N -2.056 117.938 119.950 0.073 0.000 2.840 157 F HA -0.252 4.274 4.527 -0.001 0.000 0.310 157 F C 0.121 175.939 175.800 0.031 0.000 0.688 157 F CA 0.475 58.495 58.000 0.034 0.000 1.286 157 F CB -2.133 36.904 39.000 0.061 0.000 1.612 157 F HN 0.597 nan 8.300 nan 0.000 0.335 158 C N 0.731 120.104 119.300 0.122 0.000 2.534 158 C HA 0.571 5.030 4.460 -0.001 0.000 0.385 158 C C 0.578 175.563 174.990 -0.009 0.000 1.264 158 C CA -0.318 58.776 59.018 0.126 0.000 2.342 158 C CB 0.261 28.070 27.740 0.117 0.000 2.564 158 C HN 0.214 nan 8.230 nan 0.000 0.603 159 F N 0.905 120.896 119.950 0.069 0.000 2.469 159 F HA 0.522 5.048 4.527 -0.001 0.000 0.332 159 F C 0.069 176.042 175.800 0.288 0.000 1.103 159 F CA -0.489 57.586 58.000 0.124 0.000 0.979 159 F CB 1.367 40.335 39.000 -0.053 0.000 1.137 159 F HN 0.175 nan 8.300 nan 0.000 0.463 160 V N 3.349 123.495 119.914 0.387 0.000 2.334 160 V HA 0.504 4.624 4.120 -0.001 0.000 0.281 160 V C 0.497 176.759 176.094 0.279 0.000 1.016 160 V CA -0.834 61.630 62.300 0.273 0.000 0.832 160 V CB 1.069 32.963 31.823 0.119 0.000 0.999 160 V HN 0.899 nan 8.190 nan 0.000 0.439 161 G N 2.853 111.707 108.800 0.090 0.000 2.606 161 G HA2 0.274 4.234 3.960 -0.001 0.000 0.252 161 G HA3 0.274 4.234 3.960 -0.001 0.000 0.252 161 G C -0.316 174.604 174.900 0.033 0.000 1.206 161 G CA -0.466 44.586 45.100 -0.079 0.000 0.861 161 G HN 0.657 nan 8.290 nan 0.000 0.561 162 D N -0.481 120.017 120.400 0.164 0.000 2.506 162 D HA 0.016 4.655 4.640 -0.001 0.000 0.234 162 D C 0.198 176.577 176.300 0.133 0.000 1.143 162 D CA 0.992 55.080 54.000 0.146 0.000 0.871 162 D CB -0.007 40.984 40.800 0.320 0.000 1.190 162 D HN 0.439 nan 8.370 nan 0.000 0.459 163 Y N -1.324 119.049 120.300 0.121 0.000 3.825 163 Y HA -0.306 4.243 4.550 -0.001 0.000 0.221 163 Y C 0.725 176.668 175.900 0.072 0.000 1.195 163 Y CA 0.626 58.799 58.100 0.121 0.000 1.699 163 Y CB -1.996 36.571 38.460 0.177 0.000 1.531 163 Y HN 0.294 nan 8.280 nan 0.000 0.640 164 S N -0.377 115.400 115.700 0.129 0.000 2.654 164 S HA 0.785 5.254 4.470 -0.001 0.000 0.283 164 S C -0.257 174.411 174.600 0.114 0.000 1.180 164 S CA -0.835 57.418 58.200 0.089 0.000 1.021 164 S CB 2.493 65.707 63.200 0.025 0.000 1.018 164 S HN 0.325 nan 8.310 nan 0.000 0.532 165 M N 2.287 121.940 119.600 0.089 0.000 2.253 165 M HA 0.578 5.058 4.480 -0.001 0.000 0.314 165 M C -1.956 174.401 176.300 0.095 0.000 1.019 165 M CA -0.546 54.825 55.300 0.117 0.000 0.932 165 M CB 1.619 34.244 32.600 0.041 0.000 1.606 165 M HN 0.504 nan 8.290 nan 0.000 0.430 166 V N 5.202 125.200 119.914 0.139 0.000 2.347 166 V HA 0.798 4.917 4.120 -0.001 0.000 0.280 166 V C 0.458 176.622 176.094 0.117 0.000 1.021 166 V CA -0.813 61.540 62.300 0.090 0.000 0.847 166 V CB 0.615 32.471 31.823 0.056 0.000 0.990 166 V HN 1.047 nan 8.190 nan 0.000 0.444 167 A N 3.850 126.713 122.820 0.072 0.000 2.406 167 A HA 0.618 4.937 4.320 -0.001 0.000 0.243 167 A C 1.076 178.699 177.584 0.065 0.000 1.082 167 A CA 0.319 52.397 52.037 0.068 0.000 0.786 167 A CB 0.106 19.122 19.000 0.027 0.000 1.029 167 A HN 1.239 nan 8.150 nan 0.000 0.495 168 G N -0.805 108.036 108.800 0.068 0.000 2.224 168 G HA2 0.349 4.308 3.960 -0.001 0.000 0.239 168 G HA3 0.349 4.308 3.960 -0.001 0.000 0.239 168 G C 0.464 175.386 174.900 0.036 0.000 1.240 168 G CA 0.493 45.627 45.100 0.056 0.000 0.896 168 G HN 1.527 nan 8.290 nan 0.000 0.496 169 L N -0.612 120.631 121.223 0.033 0.000 4.496 169 L HA -0.216 4.124 4.340 -0.001 0.000 0.419 169 L C 1.644 178.527 176.870 0.022 0.000 1.139 169 L CA 0.313 55.168 54.840 0.026 0.000 0.975 169 L CB -1.706 40.366 42.059 0.022 0.000 2.099 169 L HN 0.918 nan 8.230 nan 0.000 0.818 170 A N 0.847 123.681 122.820 0.023 0.000 2.425 170 A HA 0.356 4.676 4.320 -0.001 0.000 0.249 170 A C 0.627 178.224 177.584 0.023 0.000 1.084 170 A CA 0.143 52.191 52.037 0.019 0.000 0.781 170 A CB 0.500 19.510 19.000 0.018 0.000 1.019 170 A HN 0.215 nan 8.150 nan 0.000 0.490 171 K N 3.211 123.625 120.400 0.023 0.000 2.292 171 K HA 0.452 4.771 4.320 -0.001 0.000 0.270 171 K C -1.370 175.253 176.600 0.038 0.000 1.062 171 K CA -0.298 56.009 56.287 0.033 0.000 0.916 171 K CB 0.588 33.108 32.500 0.034 0.000 1.166 171 K HN 0.432 nan 8.250 nan 0.000 0.458 172 V N 5.808 125.752 119.914 0.050 0.000 2.364 172 V HA 0.085 4.205 4.120 -0.001 0.000 0.272 172 V C 0.962 177.107 176.094 0.085 0.000 1.036 172 V CA -0.433 61.900 62.300 0.054 0.000 0.880 172 V CB 1.092 32.947 31.823 0.053 0.000 0.991 172 V HN 0.714 nan 8.190 nan 0.000 0.460 173 V N 1.405 121.347 119.914 0.046 0.000 3.645 173 V HA 0.408 4.527 4.120 -0.001 0.000 0.275 173 V C 0.444 176.494 176.094 -0.074 0.000 1.356 173 V CA 0.336 62.627 62.300 -0.016 0.000 1.051 173 V CB -0.211 31.582 31.823 -0.050 0.000 0.828 173 V HN 0.777 nan 8.190 nan 0.000 0.441 174 Q N -0.044 119.754 119.800 -0.004 0.000 2.683 174 Q HA 0.411 4.750 4.340 -0.001 0.000 0.302 174 Q C -1.394 174.646 176.000 0.066 0.000 1.042 174 Q CA -1.096 54.715 55.803 0.013 0.000 0.773 174 Q CB 1.564 30.303 28.738 0.001 0.000 1.508 174 Q HN 0.250 nan 8.270 nan 0.000 0.459 175 D N 0.761 121.214 120.400 0.088 0.000 2.423 175 D HA 0.103 4.742 4.640 -0.001 0.000 0.238 175 D C -0.771 175.639 176.300 0.184 0.000 1.142 175 D CA 0.246 54.358 54.000 0.187 0.000 0.884 175 D CB 0.810 41.720 40.800 0.184 0.000 1.199 175 D HN 0.051 nan 8.370 nan 0.000 0.438 176 V N 4.889 124.939 119.914 0.227 0.000 2.348 176 V HA 0.232 4.351 4.120 -0.001 0.000 0.270 176 V C -1.922 174.169 176.094 -0.004 0.000 1.037 176 V CA -1.444 60.919 62.300 0.105 0.000 0.872 176 V CB 1.103 32.971 31.823 0.075 0.000 1.002 176 V HN 0.442 nan 8.190 nan 0.000 0.464 177 P HA 0.267 nan 4.420 nan 0.000 0.274 177 P C -2.703 174.374 177.300 -0.372 0.000 1.231 177 P CA -1.920 60.956 63.100 -0.373 0.000 0.790 177 P CB 0.195 31.919 31.700 0.040 0.000 0.951 178 P HA -0.025 nan 4.420 nan 0.000 0.269 178 P C -0.389 176.817 177.300 -0.157 0.000 1.209 178 P CA 0.435 63.212 63.100 -0.538 0.000 0.776 178 P CB -0.151 30.994 31.700 -0.925 0.000 0.876 179 Y N -1.899 118.547 120.300 0.243 0.000 4.798 179 Y HA -0.217 4.333 4.550 -0.001 0.000 0.237 179 Y C 0.460 176.443 175.900 0.138 0.000 1.017 179 Y CA 0.790 59.036 58.100 0.245 0.000 2.010 179 Y CB -2.791 35.877 38.460 0.346 0.000 1.582 179 Y HN 0.206 nan 8.280 nan 0.000 0.621 180 S N -0.893 114.881 115.700 0.124 0.000 2.648 180 S HA 0.802 5.271 4.470 -0.001 0.000 0.305 180 S C 0.242 174.839 174.600 -0.005 0.000 1.094 180 S CA -0.688 57.514 58.200 0.003 0.000 0.983 180 S CB 2.442 65.565 63.200 -0.128 0.000 1.101 180 S HN 0.112 nan 8.310 nan 0.000 0.514 181 T N 1.652 116.181 114.554 -0.041 0.000 2.797 181 T HA 0.593 4.943 4.350 -0.001 0.000 0.279 181 T C -0.758 173.896 174.700 -0.077 0.000 0.991 181 T CA -0.445 61.632 62.100 -0.039 0.000 0.979 181 T CB 1.144 69.990 68.868 -0.036 0.000 0.943 181 T HN 0.316 nan 8.240 nan 0.000 0.444 182 V N 2.961 122.846 119.914 -0.047 0.000 2.555 182 V HA 0.700 4.820 4.120 -0.001 0.000 0.302 182 V C -0.677 175.396 176.094 -0.036 0.000 1.038 182 V CA -0.657 61.607 62.300 -0.059 0.000 0.887 182 V CB 2.054 33.857 31.823 -0.034 0.000 0.991 182 V HN 0.981 nan 8.190 nan 0.000 0.434 183 D N 2.016 122.386 120.400 -0.049 0.000 2.837 183 D HA 0.690 5.330 4.640 -0.001 0.000 0.220 183 D C -0.260 176.022 176.300 -0.030 0.000 1.236 183 D CA 0.949 54.931 54.000 -0.030 0.000 0.838 183 D CB 2.072 42.852 40.800 -0.033 0.000 1.647 183 D HN 1.062 nan 8.370 nan 0.000 0.486 184 G N 1.944 110.736 108.800 -0.013 0.000 2.434 184 G HA2 0.198 4.158 3.960 -0.001 0.000 0.671 184 G HA3 0.198 4.158 3.960 -0.001 0.000 0.671 184 G C -1.459 173.440 174.900 -0.002 0.000 1.280 184 G CA -0.608 44.486 45.100 -0.010 0.000 0.975 184 G HN 0.752 nan 8.290 nan 0.000 0.510 185 N N 1.096 119.796 118.700 0.001 0.000 2.581 185 N HA 0.553 5.292 4.740 -0.001 0.000 0.279 185 N C -2.047 173.466 175.510 0.005 0.000 1.124 185 N CA -1.035 52.019 53.050 0.006 0.000 0.833 185 N CB 1.240 39.734 38.487 0.011 0.000 1.338 185 N HN 0.701 nan 8.380 nan 0.000 0.533 186 P HA 0.250 nan 4.420 nan 0.000 0.271 186 P C -0.260 177.036 177.300 -0.007 0.000 1.216 186 P CA -0.269 62.832 63.100 0.002 0.000 0.776 186 P CB 0.624 32.325 31.700 0.002 0.000 0.881 187 S N 1.126 116.821 115.700 -0.008 0.000 2.592 187 S HA 0.543 5.012 4.470 -0.001 0.000 0.271 187 S C 0.217 174.792 174.600 -0.041 0.000 1.326 187 S CA -0.427 57.761 58.200 -0.021 0.000 1.024 187 S CB 0.505 63.699 63.200 -0.010 0.000 0.921 187 S HN 0.756 nan 8.310 nan 0.000 0.527 188 T N -1.633 112.876 114.554 -0.075 0.000 2.896 188 T HA 0.538 4.887 4.350 -0.001 0.000 0.297 188 T C -0.579 173.998 174.700 -0.204 0.000 1.108 188 T CA -0.950 61.072 62.100 -0.130 0.000 1.004 188 T CB 0.850 69.632 68.868 -0.143 0.000 1.159 188 T HN 0.553 nan 8.240 nan 0.000 0.499 189 V N 3.232 122.949 119.914 -0.328 0.000 2.439 189 V HA 0.144 4.263 4.120 -0.001 0.000 0.271 189 V C 1.859 177.533 176.094 -0.699 0.000 1.040 189 V CA 0.147 62.170 62.300 -0.462 0.000 1.002 189 V CB 0.466 31.974 31.823 -0.524 0.000 1.000 189 V HN 0.917 nan 8.190 nan 0.000 0.477 190 V N 2.800 122.476 119.914 -0.397 0.000 2.649 190 V HA 0.606 4.725 4.120 -0.001 0.000 0.248 190 V C 0.879 176.849 176.094 -0.207 0.000 1.054 190 V CA 1.428 63.554 62.300 -0.291 0.000 1.073 190 V CB -0.322 31.416 31.823 -0.140 0.000 0.699 190 V HN 1.125 nan 8.190 nan 0.000 0.463 191 G N -0.513 108.191 108.800 -0.161 0.000 2.351 191 G HA2 0.272 4.232 3.960 -0.001 0.000 0.279 191 G HA3 0.272 4.232 3.960 -0.001 0.000 0.279 191 G C -1.337 173.564 174.900 0.002 0.000 1.297 191 G CA -0.623 44.488 45.100 0.019 0.000 0.886 191 G HN 0.341 nan 8.290 nan 0.000 0.493 192 L N 0.588 121.850 121.223 0.065 0.000 2.417 192 L HA 0.362 4.701 4.340 -0.001 0.000 0.268 192 L C 0.512 177.418 176.870 0.059 0.000 1.158 192 L CA -0.714 54.179 54.840 0.090 0.000 0.819 192 L CB 0.911 43.058 42.059 0.147 0.000 1.112 192 L HN 0.535 nan 8.230 nan 0.000 0.458 193 N N 0.407 119.158 118.700 0.084 0.000 3.298 193 N HA 0.057 4.797 4.740 -0.001 0.000 0.292 193 N C 0.698 176.225 175.510 0.028 0.000 1.271 193 N CA 0.081 53.161 53.050 0.050 0.000 1.184 193 N CB 0.436 38.971 38.487 0.079 0.000 1.452 193 N HN 0.507 nan 8.380 nan 0.000 0.534 194 S N -0.231 115.476 115.700 0.010 0.000 2.399 194 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 194 S C 1.818 176.384 174.600 -0.056 0.000 1.022 194 S CA 0.843 59.033 58.200 -0.017 0.000 0.983 194 S CB 0.007 63.204 63.200 -0.006 0.000 0.803 194 S HN 0.392 nan 8.310 nan 0.000 0.480 195 V N 1.455 121.334 119.914 -0.058 0.000 2.343 195 V HA -0.166 3.953 4.120 -0.001 0.000 0.247 195 V C 2.574 178.613 176.094 -0.091 0.000 1.051 195 V CA 2.011 64.263 62.300 -0.079 0.000 1.036 195 V CB -1.363 30.403 31.823 -0.095 0.000 0.654 195 V HN 0.591 nan 8.190 nan 0.000 0.451 196 G N -1.198 107.560 108.800 -0.070 0.000 2.403 196 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 196 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 196 G C 1.604 176.394 174.900 -0.184 0.000 1.154 196 G CA 0.755 45.833 45.100 -0.037 0.000 0.784 196 G HN 0.411 nan 8.290 nan 0.000 0.538 197 M N -0.107 119.313 119.600 -0.299 0.000 2.200 197 M HA 0.043 4.522 4.480 -0.001 0.000 0.265 197 M C 2.568 178.572 176.300 -0.492 0.000 1.066 197 M CA 1.169 56.054 55.300 -0.692 0.000 1.127 197 M CB -0.156 32.181 32.600 -0.439 0.000 1.379 197 M HN 0.121 nan 8.290 nan 0.000 0.420 198 K N 0.253 120.513 120.400 -0.233 0.000 2.025 198 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 198 K C 2.511 179.034 176.600 -0.128 0.000 1.049 198 K CA 1.673 57.878 56.287 -0.137 0.000 0.933 198 K CB -0.304 32.145 32.500 -0.084 0.000 0.714 198 K HN 0.309 nan 8.250 nan 0.000 0.438 199 R N 1.050 121.475 120.500 -0.125 0.000 2.096 199 R HA -0.006 4.333 4.340 -0.001 0.000 0.235 199 R C 2.232 178.472 176.300 -0.102 0.000 1.127 199 R CA 1.739 57.788 56.100 -0.085 0.000 0.968 199 R CB -1.537 28.730 30.300 -0.054 0.000 0.861 199 R HN 0.360 nan 8.270 nan 0.000 0.440 200 A N -0.951 121.745 122.820 -0.207 0.000 2.070 200 A HA 0.355 4.674 4.320 -0.001 0.000 0.220 200 A C 2.209 179.712 177.584 -0.134 0.000 1.159 200 A CA 1.484 53.365 52.037 -0.260 0.000 0.656 200 A CB -0.617 17.995 19.000 -0.647 0.000 0.800 200 A HN 1.888 nan 8.150 nan 0.000 0.453 201 G N -1.975 106.759 108.800 -0.109 0.000 2.171 201 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.238 201 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.238 201 G C -0.184 174.792 174.900 0.127 0.000 1.039 201 G CA -0.106 44.995 45.100 0.001 0.000 0.759 201 G HN 0.242 nan 8.290 nan 0.000 0.501 202 F N 2.152 122.003 119.950 -0.166 0.000 2.578 202 F HA 0.395 4.921 4.527 -0.001 0.000 0.376 202 F C 1.697 177.424 175.800 -0.122 0.000 1.085 202 F CA -0.598 57.297 58.000 -0.175 0.000 1.260 202 F CB 0.489 39.351 39.000 -0.229 0.000 1.095 202 F HN 0.448 nan 8.300 nan 0.000 0.573 203 S N 4.419 120.143 115.700 0.040 0.000 2.566 203 S HA 0.103 4.572 4.470 -0.001 0.000 0.280 203 S C -1.799 172.803 174.600 0.002 0.000 1.343 203 S CA -0.967 57.231 58.200 -0.003 0.000 1.036 203 S CB 0.802 63.975 63.200 -0.045 0.000 0.866 203 S HN 0.384 nan 8.310 nan 0.000 0.526 204 P HA -0.072 nan 4.420 nan 0.000 0.218 204 P C 0.989 178.276 177.300 -0.021 0.000 1.148 204 P CA 1.231 64.326 63.100 -0.008 0.000 0.822 204 P CB 0.006 31.698 31.700 -0.012 0.000 0.784 205 E N -0.875 119.302 120.200 -0.038 0.000 2.072 205 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 205 E C 2.027 178.582 176.600 -0.074 0.000 0.985 205 E CA 0.822 57.190 56.400 -0.054 0.000 0.801 205 E CB -1.176 28.488 29.700 -0.060 0.000 0.750 205 E HN 0.010 nan 8.360 nan 0.000 0.452 206 V N 0.935 120.788 119.914 -0.102 0.000 2.307 206 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 206 V C 2.185 178.209 176.094 -0.117 0.000 1.045 206 V CA 1.773 63.971 62.300 -0.170 0.000 1.024 206 V CB -0.394 31.238 31.823 -0.318 0.000 0.651 206 V HN 0.198 nan 8.190 nan 0.000 0.449 207 R N 0.226 120.712 120.500 -0.024 0.000 2.091 207 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 207 R C 2.196 178.505 176.300 0.015 0.000 1.136 207 R CA 1.659 57.777 56.100 0.030 0.000 0.959 207 R CB -0.518 29.814 30.300 0.053 0.000 0.856 207 R HN 0.513 nan 8.270 nan 0.000 0.437 208 N N 0.542 119.243 118.700 0.002 0.000 2.244 208 N HA -0.102 4.637 4.740 -0.001 0.000 0.183 208 N C 1.554 177.076 175.510 0.021 0.000 1.016 208 N CA 1.321 54.379 53.050 0.014 0.000 0.866 208 N CB -0.107 38.377 38.487 -0.005 0.000 0.980 208 N HN 0.237 nan 8.380 nan 0.000 0.430 209 A N 0.719 123.526 122.820 -0.021 0.000 1.930 209 A HA 0.048 4.368 4.320 -0.001 0.000 0.215 209 A C 2.282 179.856 177.584 -0.016 0.000 1.176 209 A CA 0.495 52.518 52.037 -0.023 0.000 0.632 209 A CB -0.375 18.580 19.000 -0.076 0.000 0.819 209 A HN 0.164 nan 8.150 nan 0.000 0.445 210 I N -0.393 120.143 120.570 -0.057 0.000 2.252 210 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 210 I C 2.508 178.666 176.117 0.069 0.000 1.102 210 I CA 1.697 62.962 61.300 -0.059 0.000 1.385 210 I CB -0.226 37.701 38.000 -0.121 0.000 1.064 210 I HN 0.345 nan 8.210 nan 0.000 0.414 211 K N 0.436 120.908 120.400 0.121 0.000 2.020 211 K HA -0.322 3.998 4.320 -0.001 0.000 0.212 211 K C 2.305 179.000 176.600 0.158 0.000 1.050 211 K CA 2.156 58.548 56.287 0.175 0.000 0.929 211 K CB -0.276 32.302 32.500 0.129 0.000 0.714 211 K HN 0.307 nan 8.250 nan 0.000 0.443 212 H N 0.022 119.106 119.070 0.023 0.000 2.319 212 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 212 H C 1.697 177.002 175.328 -0.039 0.000 1.092 212 H CA 2.244 58.290 56.048 -0.004 0.000 1.302 212 H CB -0.329 29.413 29.762 -0.032 0.000 1.373 212 H HN 0.365 nan 8.280 nan 0.000 0.497 213 A N -0.031 122.718 122.820 -0.119 0.000 1.873 213 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 213 A C 2.134 179.520 177.584 -0.330 0.000 1.193 213 A CA 1.926 53.786 52.037 -0.296 0.000 0.629 213 A CB -1.303 17.475 19.000 -0.370 0.000 0.826 213 A HN 0.613 nan 8.150 nan 0.000 0.447 214 Y N -0.094 120.158 120.300 -0.081 0.000 2.439 214 Y HA -0.065 4.485 4.550 -0.001 0.000 0.292 214 Y C 2.280 178.180 175.900 -0.000 0.000 1.130 214 Y CA 1.136 59.210 58.100 -0.044 0.000 1.254 214 Y CB -0.294 38.284 38.460 0.196 0.000 1.000 214 Y HN 0.384 nan 8.280 nan 0.000 0.554 215 K N 0.010 120.490 120.400 0.132 0.000 2.025 215 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 215 K C 1.948 178.520 176.600 -0.047 0.000 1.049 215 K CA 1.533 57.891 56.287 0.119 0.000 0.933 215 K CB -0.267 32.249 32.500 0.027 0.000 0.714 215 K HN 0.115 nan 8.250 nan 0.000 0.438 216 V N 1.880 121.658 119.914 -0.228 0.000 2.261 216 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 216 V C 2.342 178.295 176.094 -0.234 0.000 1.047 216 V CA 1.863 64.015 62.300 -0.247 0.000 1.015 216 V CB -0.361 31.263 31.823 -0.331 0.000 0.642 216 V HN 0.334 nan 8.190 nan 0.000 0.446 217 I N -1.434 118.939 120.570 -0.327 0.000 2.163 217 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 217 I C 2.112 177.960 176.117 -0.449 0.000 1.085 217 I CA 2.030 63.026 61.300 -0.505 0.000 1.347 217 I CB -0.226 37.269 38.000 -0.841 0.000 1.044 217 I HN 0.332 nan 8.210 nan 0.000 0.408 218 Y N -1.743 118.390 120.300 -0.279 0.000 2.430 218 Y HA 0.147 4.697 4.550 -0.001 0.000 0.254 218 Y C 1.003 176.467 175.900 -0.727 0.000 1.088 218 Y CA -0.141 57.605 58.100 -0.589 0.000 1.267 218 Y CB 0.075 37.938 38.460 -0.995 0.000 1.204 218 Y HN 0.175 nan 8.280 nan 0.000 0.515 219 H N -2.160 116.907 119.070 -0.004 0.000 2.549 219 H HA 0.386 4.941 4.556 -0.001 0.000 0.253 219 H C 0.544 175.854 175.328 -0.029 0.000 1.170 219 H CA 0.146 56.179 56.048 -0.024 0.000 0.943 219 H CB 0.627 30.381 29.762 -0.014 0.000 1.849 219 H HN -0.083 nan 8.280 nan 0.000 0.603 220 S N -0.176 115.539 115.700 0.024 0.000 2.846 220 S HA 0.231 4.700 4.470 -0.001 0.000 0.249 220 S C 1.391 175.988 174.600 -0.005 0.000 1.028 220 S CA 0.189 58.391 58.200 0.003 0.000 1.043 220 S CB 1.115 64.294 63.200 -0.036 0.000 0.990 220 S HN 0.688 nan 8.310 nan 0.000 0.564 221 G N 2.945 111.746 108.800 0.001 0.000 2.305 221 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.287 221 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.287 221 G C -0.046 174.850 174.900 -0.008 0.000 1.036 221 G CA 0.834 45.936 45.100 0.002 0.000 0.887 221 G HN 0.780 nan 8.290 nan 0.000 0.505 222 I N -3.081 117.476 120.570 -0.021 0.000 2.865 222 I HA 0.795 4.965 4.170 -0.001 0.000 0.302 222 I C 0.448 176.547 176.117 -0.030 0.000 1.140 222 I CA -0.757 60.527 61.300 -0.027 0.000 1.021 222 I CB 1.941 39.917 38.000 -0.040 0.000 1.233 222 I HN 0.337 nan 8.210 nan 0.000 0.427 223 S N 2.366 118.054 115.700 -0.020 0.000 2.569 223 S HA 0.102 4.571 4.470 -0.001 0.000 0.274 223 S C 0.877 175.455 174.600 -0.036 0.000 1.353 223 S CA 0.321 58.514 58.200 -0.011 0.000 1.023 223 S CB 0.863 64.062 63.200 -0.002 0.000 0.876 223 S HN 0.775 nan 8.310 nan 0.000 0.540 224 T N 1.961 116.505 114.554 -0.017 0.000 2.821 224 T HA -0.028 4.322 4.350 -0.001 0.000 0.267 224 T C 2.614 177.280 174.700 -0.057 0.000 1.046 224 T CA 1.601 63.670 62.100 -0.053 0.000 1.139 224 T CB -0.736 68.159 68.868 0.044 0.000 0.871 224 T HN 0.802 nan 8.240 nan 0.000 0.454 225 R N 2.074 122.565 120.500 -0.015 0.000 2.073 225 R HA 0.012 4.351 4.340 -0.001 0.000 0.234 225 R C 2.247 178.524 176.300 -0.038 0.000 1.134 225 R CA 1.907 57.997 56.100 -0.016 0.000 0.952 225 R CB -1.079 29.221 30.300 0.000 0.000 0.850 225 R HN 0.451 nan 8.270 nan 0.000 0.433 226 K N -0.146 120.230 120.400 -0.040 0.000 2.097 226 K HA -0.006 4.314 4.320 -0.001 0.000 0.206 226 K C 2.600 179.156 176.600 -0.073 0.000 1.049 226 K CA 1.181 57.440 56.287 -0.046 0.000 0.933 226 K CB -0.273 32.205 32.500 -0.037 0.000 0.717 226 K HN 0.458 nan 8.250 nan 0.000 0.442 227 A N 1.346 124.104 122.820 -0.104 0.000 1.902 227 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 227 A C 2.089 179.571 177.584 -0.170 0.000 1.181 227 A CA 1.301 53.245 52.037 -0.155 0.000 0.623 227 A CB -0.578 18.289 19.000 -0.221 0.000 0.818 227 A HN 0.164 nan 8.150 nan 0.000 0.443 228 L N -0.714 120.411 121.223 -0.162 0.000 2.109 228 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 228 L C 2.018 178.832 176.870 -0.093 0.000 1.086 228 L CA 1.176 55.925 54.840 -0.151 0.000 0.760 228 L CB -0.659 41.329 42.059 -0.119 0.000 0.910 228 L HN 0.254 nan 8.230 nan 0.000 0.437 229 D N 0.047 120.405 120.400 -0.069 0.000 2.117 229 D HA -0.218 4.421 4.640 -0.001 0.000 0.197 229 D C 2.055 178.326 176.300 -0.048 0.000 0.987 229 D CA 1.104 55.075 54.000 -0.047 0.000 0.829 229 D CB 0.007 40.785 40.800 -0.036 0.000 0.961 229 D HN 0.348 nan 8.370 nan 0.000 0.460 230 E N 0.181 120.345 120.200 -0.061 0.000 2.077 230 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 230 E C 2.318 178.889 176.600 -0.048 0.000 0.989 230 E CA 0.486 56.855 56.400 -0.053 0.000 0.800 230 E CB -0.042 29.620 29.700 -0.064 0.000 0.746 230 E HN 0.231 nan 8.360 nan 0.000 0.452 231 L N 0.609 121.787 121.223 -0.074 0.000 2.083 231 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 231 L C 2.376 179.223 176.870 -0.038 0.000 1.083 231 L CA 1.264 56.066 54.840 -0.063 0.000 0.752 231 L CB -0.318 41.672 42.059 -0.115 0.000 0.899 231 L HN 0.153 nan 8.230 nan 0.000 0.433 232 E N 0.077 120.252 120.200 -0.041 0.000 2.150 232 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 232 E C 2.036 178.625 176.600 -0.018 0.000 0.985 232 E CA 1.040 57.425 56.400 -0.026 0.000 0.814 232 E CB -0.101 29.585 29.700 -0.023 0.000 0.752 232 E HN 0.477 nan 8.360 nan 0.000 0.466 233 A N 1.118 123.926 122.820 -0.019 0.000 2.238 233 A HA -0.023 4.296 4.320 -0.001 0.000 0.208 233 A C 2.098 179.675 177.584 -0.010 0.000 1.177 233 A CA 0.795 52.824 52.037 -0.014 0.000 0.804 233 A CB -0.216 18.776 19.000 -0.015 0.000 0.823 233 A HN 0.248 nan 8.150 nan 0.000 0.482 234 S N -1.552 114.144 115.700 -0.008 0.000 2.470 234 S HA 0.455 4.925 4.470 -0.001 0.000 0.225 234 S C 1.048 175.642 174.600 -0.010 0.000 1.006 234 S CA 0.869 59.068 58.200 -0.001 0.000 0.934 234 S CB -0.139 63.074 63.200 0.021 0.000 0.778 234 S HN 1.765 nan 8.310 nan 0.000 0.517 235 G N 0.876 109.669 108.800 -0.013 0.000 2.346 235 G HA2 0.106 4.066 3.960 -0.001 0.000 0.294 235 G HA3 0.106 4.066 3.960 -0.001 0.000 0.294 235 G C -1.987 172.902 174.900 -0.018 0.000 1.294 235 G CA -0.981 44.109 45.100 -0.017 0.000 0.962 235 G HN 0.200 nan 8.290 nan 0.000 0.508 236 N N 0.845 119.533 118.700 -0.021 0.000 2.427 236 N HA 0.393 5.133 4.740 -0.001 0.000 0.269 236 N C 0.362 175.857 175.510 -0.025 0.000 1.235 236 N CA 0.218 53.256 53.050 -0.020 0.000 0.934 236 N CB 0.384 38.859 38.487 -0.020 0.000 1.121 236 N HN 0.546 nan 8.380 nan 0.000 0.480 237 L N 2.002 123.213 121.223 -0.020 0.000 2.399 237 L HA 0.502 4.841 4.340 -0.001 0.000 0.265 237 L C 1.036 177.890 176.870 -0.026 0.000 1.089 237 L CA -1.240 53.586 54.840 -0.023 0.000 0.802 237 L CB 0.578 42.627 42.059 -0.016 0.000 1.180 237 L HN 0.434 nan 8.230 nan 0.000 0.454 238 I N -1.677 118.869 120.570 -0.040 0.000 2.638 238 I HA 0.254 4.424 4.170 -0.001 0.000 0.286 238 I C 1.388 177.491 176.117 -0.024 0.000 1.088 238 I CA -0.234 61.035 61.300 -0.051 0.000 1.397 238 I CB 0.759 38.703 38.000 -0.093 0.000 1.414 238 I HN 0.850 nan 8.210 nan 0.000 0.566 239 E N 3.774 123.963 120.200 -0.019 0.000 2.136 239 E HA -0.322 4.028 4.350 -0.001 0.000 0.202 239 E C 1.795 178.452 176.600 0.095 0.000 1.019 239 E CA 2.640 59.056 56.400 0.026 0.000 0.819 239 E CB -1.010 28.690 29.700 0.001 0.000 0.739 239 E HN 0.917 nan 8.360 nan 0.000 0.458 240 Q N -0.495 119.333 119.800 0.047 0.000 2.124 240 Q HA -0.001 4.339 4.340 -0.001 0.000 0.202 240 Q C 2.414 178.545 176.000 0.218 0.000 0.977 240 Q CA 1.560 57.465 55.803 0.170 0.000 0.850 240 Q CB -0.115 28.533 28.738 -0.149 0.000 0.901 240 Q HN 0.504 nan 8.270 nan 0.000 0.429 241 V N 0.275 120.222 119.914 0.055 0.000 2.488 241 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 241 V C 1.866 177.984 176.094 0.039 0.000 1.046 241 V CA 1.412 63.713 62.300 0.003 0.000 1.053 241 V CB -0.322 31.469 31.823 -0.052 0.000 0.679 241 V HN 0.271 nan 8.190 nan 0.000 0.458 242 K N -0.514 119.931 120.400 0.075 0.000 2.063 242 K HA -0.250 4.070 4.320 -0.001 0.000 0.208 242 K C 2.137 178.847 176.600 0.183 0.000 1.048 242 K CA 2.264 58.610 56.287 0.098 0.000 0.928 242 K CB -0.393 32.161 32.500 0.090 0.000 0.713 242 K HN 0.662 nan 8.250 nan 0.000 0.442 243 Y N 1.092 121.461 120.300 0.115 0.000 2.200 243 Y HA -0.213 4.337 4.550 -0.001 0.000 0.290 243 Y C 1.881 177.917 175.900 0.226 0.000 1.137 243 Y CA 1.235 59.439 58.100 0.173 0.000 1.163 243 Y CB -0.013 38.571 38.460 0.205 0.000 0.988 243 Y HN -0.063 nan 8.280 nan 0.000 0.518 244 I N 0.498 121.059 120.570 -0.015 0.000 2.127 244 I HA -0.379 3.790 4.170 -0.001 0.000 0.241 244 I C 2.284 178.476 176.117 0.125 0.000 1.075 244 I CA 1.801 63.076 61.300 -0.043 0.000 1.334 244 I CB -0.446 37.465 38.000 -0.148 0.000 1.040 244 I HN 0.294 nan 8.210 nan 0.000 0.405 245 I N 0.451 121.043 120.570 0.037 0.000 2.163 245 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 245 I C 2.652 178.850 176.117 0.134 0.000 1.085 245 I CA 1.538 62.862 61.300 0.040 0.000 1.347 245 I CB -0.424 37.570 38.000 -0.010 0.000 1.044 245 I HN 0.194 nan 8.210 nan 0.000 0.408 246 K N 0.599 121.084 120.400 0.142 0.000 2.057 246 K HA -0.235 4.084 4.320 -0.001 0.000 0.207 246 K C 2.251 178.928 176.600 0.127 0.000 1.049 246 K CA 1.664 58.032 56.287 0.134 0.000 0.931 246 K CB -0.207 32.397 32.500 0.173 0.000 0.714 246 K HN 0.157 nan 8.250 nan 0.000 0.440 247 F N 0.396 120.347 119.950 0.001 0.000 2.134 247 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 247 F C 1.641 177.393 175.800 -0.080 0.000 1.097 247 F CA 1.439 59.383 58.000 -0.093 0.000 1.264 247 F CB -0.164 38.699 39.000 -0.229 0.000 1.001 247 F HN -0.030 nan 8.300 nan 0.000 0.479 248 F N 0.517 120.548 119.950 0.135 0.000 2.186 248 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 248 F C 2.442 178.216 175.800 -0.043 0.000 1.090 248 F CA 1.252 59.288 58.000 0.060 0.000 1.307 248 F CB -0.543 38.495 39.000 0.062 0.000 1.019 248 F HN -0.187 nan 8.300 nan 0.000 0.489 249 R N -0.012 120.562 120.500 0.124 0.000 2.090 249 R HA -0.079 4.260 4.340 -0.001 0.000 0.228 249 R C 0.963 177.233 176.300 -0.050 0.000 1.110 249 R CA 1.249 57.370 56.100 0.036 0.000 0.973 249 R CB -0.707 29.613 30.300 0.032 0.000 0.869 249 R HN 0.258 nan 8.270 nan 0.000 0.440 250 D N 0.340 120.663 120.400 -0.129 0.000 2.339 250 D HA 0.006 4.646 4.640 -0.001 0.000 0.217 250 D C 0.270 176.370 176.300 -0.334 0.000 1.050 250 D CA 0.195 54.068 54.000 -0.211 0.000 0.856 250 D CB 0.131 40.785 40.800 -0.243 0.000 0.922 250 D HN -0.094 nan 8.370 nan 0.000 0.518 251 S N 0.910 116.400 115.700 -0.349 0.000 2.546 251 S HA -0.079 4.391 4.470 -0.001 0.000 0.290 251 S C 1.064 175.548 174.600 -0.193 0.000 1.290 251 S CA -0.339 57.636 58.200 -0.375 0.000 1.069 251 S CB 0.994 64.004 63.200 -0.317 0.000 0.846 251 S HN 0.028 nan 8.310 nan 0.000 0.495 252 D N 3.738 124.066 120.400 -0.120 0.000 2.107 252 D HA 0.007 4.647 4.640 -0.001 0.000 0.204 252 D C 1.818 178.103 176.300 -0.024 0.000 0.978 252 D CA 1.324 55.309 54.000 -0.025 0.000 0.852 252 D CB 0.064 40.920 40.800 0.094 0.000 1.008 252 D HN 0.657 nan 8.370 nan 0.000 0.458 253 R N -0.390 120.115 120.500 0.008 0.000 2.276 253 R HA 0.332 4.671 4.340 -0.001 0.000 0.196 253 R C 0.987 177.272 176.300 -0.025 0.000 0.961 253 R CA 0.535 56.631 56.100 -0.008 0.000 1.024 253 R CB 0.414 30.723 30.300 0.015 0.000 0.940 253 R HN 0.271 nan 8.270 nan 0.000 0.480 254 G N 0.256 109.031 108.800 -0.042 0.000 2.663 254 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.686 254 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.686 254 G C -0.799 174.072 174.900 -0.049 0.000 1.288 254 G CA -0.921 44.155 45.100 -0.040 0.000 0.836 254 G HN -0.007 nan 8.290 nan 0.000 0.584 255 V N 0.925 120.807 119.914 -0.052 0.000 2.472 255 V HA 0.561 4.680 4.120 -0.001 0.000 0.290 255 V C 1.266 177.386 176.094 0.043 0.000 1.037 255 V CA 0.012 62.280 62.300 -0.054 0.000 0.908 255 V CB 1.444 33.092 31.823 -0.291 0.000 0.985 255 V HN 1.097 nan 8.190 nan 0.000 0.454 256 T N 4.678 119.257 114.554 0.042 0.000 2.903 256 T HA -0.061 4.288 4.350 -0.001 0.000 0.299 256 T C 0.531 175.260 174.700 0.048 0.000 1.041 256 T CA 0.114 62.232 62.100 0.030 0.000 1.138 256 T CB -0.348 68.523 68.868 0.005 0.000 1.040 256 T HN 0.697 nan 8.240 nan 0.000 0.524 257 N N 2.766 121.486 118.700 0.033 0.000 2.356 257 N HA -0.060 4.679 4.740 -0.001 0.000 0.252 257 N C 0.151 175.639 175.510 -0.037 0.000 1.241 257 N CA 0.297 53.370 53.050 0.038 0.000 0.861 257 N CB 0.132 38.632 38.487 0.022 0.000 1.075 257 N HN 0.577 nan 8.380 nan 0.000 0.461 258 H N 1.869 120.851 119.070 -0.146 0.000 2.629 258 H HA 0.148 4.703 4.556 -0.001 0.000 0.357 258 H C 0.507 175.733 175.328 -0.170 0.000 1.121 258 H CA -0.132 55.718 56.048 -0.329 0.000 1.406 258 H CB 0.879 30.246 29.762 -0.659 0.000 1.456 258 H HN 0.442 nan 8.280 nan 0.000 0.579 259 R N 0.000 120.321 120.500 -0.298 0.000 2.786 259 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 259 R CA 0.000 56.052 56.100 -0.080 0.000 0.921 259 R CB 0.000 30.201 30.300 -0.164 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535