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 3ks6_1_D DATA FIRST_RESID 2 DATA SEQUENCE TRIASHRGGT LEFGDSTPHG FTATAAXALE EVEFDLHPTA DGAIVVHHDP DATA SEQUENCE TLDATTDXTG AIVDXTLAKV KTATIRYGAG SHPXTLEELC ALYVDSHVNF DATA SEQUENCE RCEIKPGVDG LPYEGFVALV IAGLERHSXL ERTTFSSFLL ASXDELWKAT DATA SEQUENCE TRPRLWLVSP SVLQQLGPGA VIETAIAHSI HEIGVHIDTA DAGLXAQVQA DATA SEQUENCE AGLDFGCWAA HTPSQITKAL DLGVKVFTTD RPTLAIALRT EHRXE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.722 174.700 0.036 0.000 1.109 2 T CA 0.000 62.155 62.100 0.091 0.000 1.349 2 T CB 0.000 68.961 68.868 0.155 0.000 0.612 3 R N 1.974 122.466 120.500 -0.014 0.000 2.531 3 R HA 0.652 4.992 4.340 -0.000 0.000 0.273 3 R C -0.151 175.966 176.300 -0.305 0.000 1.070 3 R CA -0.482 55.563 56.100 -0.092 0.000 1.112 3 R CB 0.851 31.120 30.300 -0.052 0.000 1.049 3 R HN 0.499 nan 8.270 nan 0.000 0.508 4 I N 1.513 121.894 120.570 -0.315 0.000 2.378 4 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 4 I C -0.319 175.642 176.117 -0.260 0.000 0.992 4 I CA -0.570 60.424 61.300 -0.510 0.000 1.154 4 I CB 1.961 39.743 38.000 -0.363 0.000 1.315 4 I HN 0.609 nan 8.210 nan 0.000 0.448 5 A N 4.374 127.043 122.820 -0.253 0.000 2.318 5 A HA 0.552 4.871 4.320 -0.000 0.000 0.317 5 A C -0.248 177.351 177.584 0.025 0.000 1.159 5 A CA -0.481 51.519 52.037 -0.062 0.000 0.799 5 A CB 1.422 20.406 19.000 -0.027 0.000 1.194 5 A HN 0.601 nan 8.150 nan 0.000 0.479 6 S N 2.024 117.780 115.700 0.095 0.000 2.422 6 S HA 0.132 4.602 4.470 -0.000 0.000 0.283 6 S C 0.105 174.824 174.600 0.199 0.000 1.163 6 S CA -0.354 57.935 58.200 0.149 0.000 1.054 6 S CB -0.337 62.961 63.200 0.164 0.000 0.967 6 S HN 0.717 nan 8.310 nan 0.000 0.499 7 H N 5.083 124.211 119.070 0.098 0.000 2.955 7 H HA 0.147 4.703 4.556 -0.000 0.000 0.290 7 H C 0.516 175.873 175.328 0.048 0.000 1.047 7 H CA 0.224 56.329 56.048 0.095 0.000 1.484 7 H CB 0.019 29.864 29.762 0.138 0.000 1.501 7 H HN 0.874 nan 8.280 nan 0.000 0.521 8 R N 3.173 123.560 120.500 -0.188 0.000 3.627 8 R HA -0.226 4.113 4.340 -0.000 0.000 0.281 8 R C 1.041 177.098 176.300 -0.404 0.000 1.140 8 R CA 0.661 56.650 56.100 -0.185 0.000 0.761 8 R CB -1.906 28.180 30.300 -0.355 0.000 1.181 8 R HN 1.079 nan 8.270 nan 0.000 0.472 9 G N -1.669 106.999 108.800 -0.221 0.000 2.179 9 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.260 9 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.260 9 G C 0.610 175.472 174.900 -0.062 0.000 0.977 9 G CA 0.394 45.289 45.100 -0.340 0.000 0.641 9 G HN 1.510 nan 8.290 nan 0.000 0.533 10 G N -1.671 107.127 108.800 -0.003 0.000 2.953 10 G HA2 0.186 4.145 3.960 -0.000 0.000 0.203 10 G HA3 0.186 4.145 3.960 -0.000 0.000 0.203 10 G C 0.745 175.619 174.900 -0.044 0.000 1.094 10 G CA 0.842 45.984 45.100 0.070 0.000 1.016 10 G HN 1.236 nan 8.290 nan 0.000 0.535 11 T N 0.740 115.245 114.554 -0.083 0.000 2.653 11 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 11 T C 2.389 176.995 174.700 -0.157 0.000 1.035 11 T CA 1.657 63.683 62.100 -0.123 0.000 1.154 11 T CB -0.071 68.719 68.868 -0.129 0.000 0.862 11 T HN 0.422 nan 8.240 nan 0.000 0.441 12 L N 0.225 121.335 121.223 -0.189 0.000 2.599 12 L HA 0.136 4.476 4.340 -0.000 0.000 0.230 12 L C 2.269 178.964 176.870 -0.291 0.000 1.141 12 L CA 0.640 55.346 54.840 -0.223 0.000 0.877 12 L CB -0.220 41.722 42.059 -0.195 0.000 1.009 12 L HN 0.335 nan 8.230 nan 0.000 0.447 13 E N -0.727 119.224 120.200 -0.415 0.000 2.206 13 E HA 0.070 4.420 4.350 -0.000 0.000 0.195 13 E C 0.722 176.853 176.600 -0.781 0.000 0.935 13 E CA 0.619 56.566 56.400 -0.753 0.000 0.875 13 E CB 0.353 29.292 29.700 -1.268 0.000 0.841 13 E HN 0.320 nan 8.360 nan 0.000 0.477 14 F N 0.049 119.897 119.950 -0.170 0.000 2.729 14 F HA 0.392 4.919 4.527 -0.000 0.000 0.315 14 F C 0.692 176.432 175.800 -0.100 0.000 1.102 14 F CA 0.145 58.025 58.000 -0.200 0.000 1.204 14 F CB 1.371 40.128 39.000 -0.405 0.000 1.052 14 F HN 0.012 nan 8.300 nan 0.000 0.551 15 G N 0.784 109.606 108.800 0.037 0.000 2.746 15 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.685 15 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.685 15 G C -1.228 173.666 174.900 -0.010 0.000 1.350 15 G CA -0.946 44.199 45.100 0.075 0.000 0.837 15 G HN 0.104 nan 8.290 nan 0.000 0.564 16 D N 0.569 120.968 120.400 -0.002 0.000 2.336 16 D HA 0.441 5.081 4.640 -0.000 0.000 0.249 16 D C 1.065 177.302 176.300 -0.105 0.000 1.213 16 D CA 1.027 54.978 54.000 -0.081 0.000 0.870 16 D CB 0.114 40.881 40.800 -0.055 0.000 1.076 16 D HN 1.195 nan 8.370 nan 0.000 0.483 17 S N 1.697 117.257 115.700 -0.233 0.000 3.682 17 S HA -0.159 4.311 4.470 -0.000 0.000 0.354 17 S C 0.410 174.971 174.600 -0.065 0.000 1.034 17 S CA 0.959 59.038 58.200 -0.202 0.000 1.084 17 S CB -1.911 61.367 63.200 0.129 0.000 0.903 17 S HN 0.763 nan 8.310 nan 0.000 0.470 18 T N -1.890 112.541 114.554 -0.206 0.000 2.907 18 T HA 0.574 4.923 4.350 -0.000 0.000 0.284 18 T C -1.486 173.255 174.700 0.068 0.000 1.004 18 T CA -2.236 59.866 62.100 0.003 0.000 1.063 18 T CB 1.589 70.476 68.868 0.032 0.000 0.992 18 T HN -0.122 nan 8.240 nan 0.000 0.483 19 P HA -0.215 nan 4.420 nan 0.000 0.216 19 P C 1.292 178.669 177.300 0.129 0.000 1.154 19 P CA 1.392 64.605 63.100 0.187 0.000 0.865 19 P CB -0.150 31.625 31.700 0.126 0.000 0.789 20 H N -0.998 118.046 119.070 -0.044 0.000 2.353 20 H HA -0.074 4.481 4.556 -0.000 0.000 0.300 20 H C 2.042 177.145 175.328 -0.376 0.000 1.090 20 H CA 1.345 57.299 56.048 -0.157 0.000 1.327 20 H CB -0.508 29.199 29.762 -0.091 0.000 1.383 20 H HN 0.067 nan 8.280 nan 0.000 0.508 21 G N -0.065 108.487 108.800 -0.414 0.000 2.402 21 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 21 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 21 G C 1.265 175.950 174.900 -0.357 0.000 1.162 21 G CA 0.465 45.207 45.100 -0.597 0.000 0.777 21 G HN 0.311 nan 8.290 nan 0.000 0.539 22 F N 1.707 121.623 119.950 -0.058 0.000 2.171 22 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 22 F C 3.049 178.847 175.800 -0.004 0.000 1.090 22 F CA 1.497 59.545 58.000 0.079 0.000 1.293 22 F CB -0.937 38.138 39.000 0.124 0.000 1.013 22 F HN 0.042 nan 8.300 nan 0.000 0.486 23 T N -0.103 114.491 114.554 0.067 0.000 2.701 23 T HA -0.146 4.203 4.350 -0.000 0.000 0.263 23 T C 2.356 176.973 174.700 -0.137 0.000 1.040 23 T CA 1.352 63.419 62.100 -0.056 0.000 1.147 23 T CB -0.790 68.065 68.868 -0.022 0.000 0.865 23 T HN 0.255 nan 8.240 nan 0.000 0.426 24 A N 1.539 124.199 122.820 -0.266 0.000 1.883 24 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 24 A C 2.568 180.066 177.584 -0.143 0.000 1.186 24 A CA 2.305 54.147 52.037 -0.326 0.000 0.624 24 A CB -1.438 17.005 19.000 -0.927 0.000 0.822 24 A HN 0.477 nan 8.150 nan 0.000 0.444 25 T N 0.297 114.802 114.554 -0.082 0.000 2.788 25 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 25 T C 2.113 176.863 174.700 0.083 0.000 1.044 25 T CA 1.473 63.629 62.100 0.094 0.000 1.139 25 T CB -0.456 68.547 68.868 0.226 0.000 0.867 25 T HN 0.631 nan 8.240 nan 0.000 0.454 26 A N 1.119 123.903 122.820 -0.059 0.000 2.076 26 A HA 0.348 4.667 4.320 -0.000 0.000 0.220 26 A C 1.416 178.904 177.584 -0.159 0.000 1.160 26 A CA 1.259 53.084 52.037 -0.353 0.000 0.653 26 A CB -0.572 17.892 19.000 -0.893 0.000 0.801 26 A HN 0.575 nan 8.150 nan 0.000 0.455 30 L N -3.375 117.956 121.223 0.180 0.000 2.301 30 L HA 0.998 5.338 4.340 -0.000 0.000 0.249 30 L C 0.436 177.352 176.870 0.076 0.000 1.069 30 L CA -0.641 54.257 54.840 0.097 0.000 0.865 30 L CB 0.362 42.448 42.059 0.045 0.000 1.467 30 L HN -0.020 nan 8.230 nan 0.000 0.419 31 E N -0.792 119.422 120.200 0.024 0.000 2.340 31 E HA 0.296 4.646 4.350 -0.000 0.000 0.198 31 E C -0.606 175.987 176.600 -0.013 0.000 0.961 31 E CA 0.537 56.945 56.400 0.013 0.000 0.905 31 E CB 0.478 30.192 29.700 0.024 0.000 0.884 31 E HN 0.703 nan 8.360 nan 0.000 0.491 32 E N -0.506 119.696 120.200 0.003 0.000 2.413 32 E HA 0.451 4.801 4.350 -0.000 0.000 0.277 32 E C -1.596 175.057 176.600 0.088 0.000 0.958 32 E CA -0.773 55.651 56.400 0.040 0.000 0.779 32 E CB 3.092 32.803 29.700 0.018 0.000 1.278 32 E HN -0.126 nan 8.360 nan 0.000 0.456 33 V N 1.397 121.389 119.914 0.131 0.000 2.513 33 V HA 0.334 4.454 4.120 -0.000 0.000 0.299 33 V C -0.751 175.465 176.094 0.203 0.000 1.035 33 V CA -0.327 62.084 62.300 0.184 0.000 0.889 33 V CB 1.632 33.553 31.823 0.163 0.000 0.988 33 V HN 0.630 nan 8.190 nan 0.000 0.440 34 E N 5.719 126.044 120.200 0.209 0.000 2.214 34 E HA 0.562 4.912 4.350 -0.000 0.000 0.274 34 E C -1.556 175.195 176.600 0.253 0.000 0.977 34 E CA -0.330 56.139 56.400 0.115 0.000 0.827 34 E CB 1.896 31.669 29.700 0.122 0.000 1.130 34 E HN 0.627 nan 8.360 nan 0.000 0.394 35 F N 0.339 120.269 119.950 -0.034 0.000 2.741 35 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 35 F C -1.322 174.473 175.800 -0.008 0.000 1.149 35 F CA -1.096 56.903 58.000 -0.002 0.000 0.930 35 F CB 1.047 39.982 39.000 -0.108 0.000 1.312 35 F HN 0.098 nan 8.300 nan 0.000 0.450 36 D N 2.103 122.620 120.400 0.195 0.000 2.433 36 D HA 0.706 5.346 4.640 -0.000 0.000 0.236 36 D C -1.028 175.411 176.300 0.232 0.000 1.026 36 D CA -0.332 53.746 54.000 0.131 0.000 0.884 36 D CB 3.002 43.934 40.800 0.221 0.000 1.384 36 D HN 0.524 nan 8.370 nan 0.000 0.477 37 L N 0.775 122.065 121.223 0.112 0.000 2.370 37 L HA 0.465 4.805 4.340 -0.000 0.000 0.266 37 L C -0.515 176.287 176.870 -0.113 0.000 1.002 37 L CA -0.816 54.146 54.840 0.203 0.000 0.818 37 L CB 2.460 44.724 42.059 0.343 0.000 1.325 37 L HN 0.280 nan 8.230 nan 0.000 0.418 38 H N 1.070 120.232 119.070 0.153 0.000 2.851 38 H HA 0.395 4.951 4.556 -0.000 0.000 0.372 38 H C -2.633 172.451 175.328 -0.406 0.000 1.158 38 H CA -1.617 54.239 56.048 -0.319 0.000 1.159 38 H CB 2.800 32.458 29.762 -0.173 0.000 1.757 38 H HN 0.288 nan 8.280 nan 0.000 0.546 39 P HA 0.050 nan 4.420 nan 0.000 0.281 39 P C 0.064 177.203 177.300 -0.270 0.000 1.249 39 P CA -0.297 62.557 63.100 -0.409 0.000 0.810 39 P CB 1.256 32.590 31.700 -0.610 0.000 1.008 40 T N -2.144 112.343 114.554 -0.111 0.000 2.912 40 T HA 0.493 4.843 4.350 -0.000 0.000 0.280 40 T C 1.475 176.135 174.700 -0.067 0.000 0.989 40 T CA -0.288 61.764 62.100 -0.081 0.000 0.995 40 T CB 0.756 69.601 68.868 -0.039 0.000 1.077 40 T HN 0.344 nan 8.240 nan 0.000 0.531 41 A N 0.898 123.688 122.820 -0.050 0.000 2.019 41 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 41 A C 1.659 179.233 177.584 -0.018 0.000 1.164 41 A CA 1.534 53.552 52.037 -0.032 0.000 0.644 41 A CB -0.814 18.172 19.000 -0.025 0.000 0.805 41 A HN 0.949 nan 8.150 nan 0.000 0.449 42 D N -2.469 117.923 120.400 -0.015 0.000 2.427 42 D HA 0.320 4.960 4.640 -0.000 0.000 0.224 42 D C 0.962 177.265 176.300 0.005 0.000 1.157 42 D CA 0.503 54.501 54.000 -0.004 0.000 0.828 42 D CB -0.603 40.193 40.800 -0.005 0.000 0.974 42 D HN 0.709 nan 8.370 nan 0.000 0.498 43 G N -0.415 108.390 108.800 0.007 0.000 2.143 43 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.249 43 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.249 43 G C 0.513 175.440 174.900 0.045 0.000 0.981 43 G CA 0.073 45.190 45.100 0.029 0.000 0.665 43 G HN 0.805 nan 8.290 nan 0.000 0.528 44 A N -0.626 122.215 122.820 0.036 0.000 2.259 44 A HA 0.831 5.151 4.320 -0.000 0.000 0.278 44 A C 0.289 177.925 177.584 0.087 0.000 1.107 44 A CA -0.072 51.996 52.037 0.052 0.000 0.828 44 A CB 0.574 19.593 19.000 0.032 0.000 1.111 44 A HN 0.868 nan 8.150 nan 0.000 0.498 45 I N 0.687 121.324 120.570 0.111 0.000 2.439 45 I HA 0.334 4.503 4.170 -0.000 0.000 0.285 45 I C -0.962 175.237 176.117 0.137 0.000 1.021 45 I CA -0.548 60.859 61.300 0.178 0.000 1.091 45 I CB 1.805 39.920 38.000 0.192 0.000 1.242 45 I HN 0.241 nan 8.210 nan 0.000 0.439 46 V N 6.790 126.795 119.914 0.151 0.000 2.483 46 V HA 0.331 4.450 4.120 -0.000 0.000 0.295 46 V C 0.119 176.344 176.094 0.219 0.000 1.035 46 V CA -0.770 61.616 62.300 0.143 0.000 0.896 46 V CB 2.316 34.200 31.823 0.101 0.000 0.986 46 V HN 0.375 nan 8.190 nan 0.000 0.447 47 V N 5.046 125.073 119.914 0.189 0.000 2.372 47 V HA 0.407 4.527 4.120 -0.000 0.000 0.261 47 V C -0.303 176.020 176.094 0.382 0.000 1.055 47 V CA 0.043 62.483 62.300 0.233 0.000 0.930 47 V CB -0.078 31.769 31.823 0.039 0.000 1.031 47 V HN 0.980 nan 8.190 nan 0.000 0.479 48 H N 1.623 120.883 119.070 0.317 0.000 3.094 48 H HA 0.303 4.859 4.556 -0.000 0.000 0.346 48 H C 0.406 175.958 175.328 0.375 0.000 1.238 48 H CA -0.513 55.709 56.048 0.290 0.000 1.209 48 H CB 1.458 31.328 29.762 0.179 0.000 1.911 48 H HN 0.576 nan 8.280 nan 0.000 0.540 49 H N 2.101 121.159 119.070 -0.020 0.000 2.266 49 H HA -0.005 4.550 4.556 -0.000 0.000 0.308 49 H C -0.350 175.128 175.328 0.249 0.000 1.057 49 H CA 0.976 57.089 56.048 0.108 0.000 1.330 49 H CB 0.354 30.100 29.762 -0.027 0.000 1.400 49 H HN 0.594 nan 8.280 nan 0.000 0.503 50 D N 1.173 121.455 120.400 -0.197 0.000 2.368 50 D HA 0.010 4.650 4.640 -0.000 0.000 0.240 50 D C -1.407 174.727 176.300 -0.277 0.000 1.169 50 D CA -1.478 52.390 54.000 -0.221 0.000 0.906 50 D CB 0.798 41.565 40.800 -0.056 0.000 1.187 50 D HN 0.323 nan 8.370 nan 0.000 0.435 51 P HA -0.037 nan 4.420 nan 0.000 0.237 51 P C 0.139 177.281 177.300 -0.264 0.000 1.178 51 P CA 0.628 63.451 63.100 -0.462 0.000 0.766 51 P CB 0.176 31.834 31.700 -0.071 0.000 0.876 52 T N -3.493 110.969 114.554 -0.153 0.000 2.924 52 T HA 0.459 4.809 4.350 -0.000 0.000 0.291 52 T C 0.888 175.550 174.700 -0.063 0.000 1.045 52 T CA -0.836 61.204 62.100 -0.100 0.000 1.015 52 T CB 1.394 70.233 68.868 -0.048 0.000 1.103 52 T HN -0.189 nan 8.240 nan 0.000 0.496 53 L N 0.556 121.719 121.223 -0.101 0.000 2.558 53 L HA 0.135 4.475 4.340 -0.000 0.000 0.225 53 L C 1.464 178.368 176.870 0.056 0.000 1.128 53 L CA 0.289 55.083 54.840 -0.078 0.000 0.868 53 L CB -0.548 41.422 42.059 -0.147 0.000 1.006 53 L HN 0.682 nan 8.230 nan 0.000 0.454 54 D N 1.323 121.746 120.400 0.038 0.000 2.104 54 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 54 D C 2.295 178.629 176.300 0.057 0.000 0.994 54 D CA 1.633 55.654 54.000 0.036 0.000 0.830 54 D CB 0.023 40.836 40.800 0.021 0.000 0.959 54 D HN 0.303 nan 8.370 nan 0.000 0.452 55 A N -0.042 122.829 122.820 0.085 0.000 1.898 55 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 55 A C 2.132 179.764 177.584 0.080 0.000 1.181 55 A CA 2.113 54.198 52.037 0.081 0.000 0.620 55 A CB -0.584 18.473 19.000 0.094 0.000 0.819 55 A HN 0.374 nan 8.150 nan 0.000 0.442 56 T N -3.528 111.092 114.554 0.110 0.000 3.085 56 T HA 0.339 4.689 4.350 -0.000 0.000 0.264 56 T C 0.450 175.202 174.700 0.086 0.000 1.019 56 T CA 0.691 62.843 62.100 0.086 0.000 0.910 56 T CB -0.407 68.494 68.868 0.056 0.000 1.059 56 T HN 0.644 nan 8.240 nan 0.000 0.542 57 T N -0.569 114.036 114.554 0.085 0.000 2.804 57 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 57 T C -1.263 173.447 174.700 0.017 0.000 1.099 57 T CA -0.676 61.458 62.100 0.058 0.000 1.011 57 T CB 1.972 70.892 68.868 0.087 0.000 1.291 57 T HN 0.196 nan 8.240 nan 0.000 0.523 61 G N 0.858 109.637 108.800 -0.035 0.000 2.459 61 G HA2 0.517 4.477 3.960 -0.000 0.000 0.685 61 G HA3 0.517 4.477 3.960 -0.000 0.000 0.685 61 G C -0.413 174.451 174.900 -0.059 0.000 1.303 61 G CA -0.140 44.936 45.100 -0.041 0.000 0.907 61 G HN 1.530 nan 8.290 nan 0.000 0.632 62 A N 0.012 122.801 122.820 -0.051 0.000 2.366 62 A HA 0.689 5.009 4.320 -0.000 0.000 0.272 62 A C 1.620 179.159 177.584 -0.074 0.000 1.135 62 A CA 0.071 52.074 52.037 -0.056 0.000 0.804 62 A CB 0.152 19.139 19.000 -0.021 0.000 1.064 62 A HN 1.125 nan 8.150 nan 0.000 0.499 63 I N 2.893 123.394 120.570 -0.116 0.000 2.264 63 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 63 I C 2.189 178.249 176.117 -0.096 0.000 1.111 63 I CA 1.207 62.429 61.300 -0.130 0.000 1.382 63 I CB -0.148 37.745 38.000 -0.179 0.000 1.060 63 I HN 0.548 nan 8.210 nan 0.000 0.418 64 V N 0.358 120.228 119.914 -0.074 0.000 2.913 64 V HA -0.158 3.962 4.120 -0.000 0.000 0.260 64 V C 0.860 176.929 176.094 -0.041 0.000 1.098 64 V CA 1.441 63.694 62.300 -0.078 0.000 1.121 64 V CB -0.568 31.247 31.823 -0.013 0.000 0.714 64 V HN 0.309 nan 8.190 nan 0.000 0.487 68 L N 1.976 123.184 121.223 -0.025 0.000 2.079 68 L HA 0.210 4.549 4.340 -0.000 0.000 0.210 68 L C 2.804 179.654 176.870 -0.034 0.000 1.081 68 L CA 2.889 57.715 54.840 -0.024 0.000 0.752 68 L CB -1.310 40.742 42.059 -0.011 0.000 0.896 68 L HN 0.990 nan 8.230 nan 0.000 0.433 69 A N -0.333 122.466 122.820 -0.035 0.000 1.883 69 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 69 A C 2.352 179.903 177.584 -0.055 0.000 1.186 69 A CA 2.106 54.116 52.037 -0.045 0.000 0.624 69 A CB -0.699 18.279 19.000 -0.037 0.000 0.822 69 A HN 0.462 nan 8.150 nan 0.000 0.444 70 K N 0.049 120.421 120.400 -0.046 0.000 2.032 70 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 70 K C 1.667 178.235 176.600 -0.053 0.000 1.048 70 K CA 2.083 58.342 56.287 -0.047 0.000 0.927 70 K CB -0.959 31.517 32.500 -0.040 0.000 0.712 70 K HN 0.193 nan 8.250 nan 0.000 0.441 71 V N 1.595 121.476 119.914 -0.055 0.000 2.332 71 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 71 V C 2.230 178.299 176.094 -0.042 0.000 1.055 71 V CA 1.855 64.120 62.300 -0.058 0.000 1.038 71 V CB -0.500 31.286 31.823 -0.061 0.000 0.651 71 V HN 0.291 nan 8.190 nan 0.000 0.450 72 K N 0.614 120.977 120.400 -0.061 0.000 2.362 72 K HA -0.097 4.223 4.320 -0.000 0.000 0.200 72 K C 2.173 178.620 176.600 -0.255 0.000 1.046 72 K CA 1.628 57.847 56.287 -0.112 0.000 0.952 72 K CB -0.654 31.775 32.500 -0.119 0.000 0.753 72 K HN 0.764 nan 8.250 nan 0.000 0.466 73 T N -1.695 112.765 114.554 -0.155 0.000 3.088 73 T HA 0.185 4.534 4.350 -0.000 0.000 0.259 73 T C 0.925 175.626 174.700 0.001 0.000 1.122 73 T CA 0.094 62.110 62.100 -0.139 0.000 1.095 73 T CB 0.010 68.834 68.868 -0.073 0.000 0.930 73 T HN 0.071 nan 8.240 nan 0.000 0.508 74 A N 1.528 124.377 122.820 0.049 0.000 2.462 74 A HA 0.518 4.838 4.320 -0.000 0.000 0.243 74 A C 0.351 178.095 177.584 0.266 0.000 1.076 74 A CA -0.264 51.839 52.037 0.111 0.000 0.773 74 A CB 0.052 19.083 19.000 0.052 0.000 1.010 74 A HN 0.384 nan 8.150 nan 0.000 0.493 75 T N 2.994 117.641 114.554 0.155 0.000 2.797 75 T HA 0.473 4.823 4.350 -0.000 0.000 0.279 75 T C 0.040 174.759 174.700 0.032 0.000 0.991 75 T CA -0.039 62.103 62.100 0.070 0.000 0.979 75 T CB 0.591 69.468 68.868 0.015 0.000 0.943 75 T HN 0.439 nan 8.240 nan 0.000 0.444 76 I N 4.469 125.050 120.570 0.019 0.000 2.416 76 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 76 I C 1.276 177.375 176.117 -0.029 0.000 1.051 76 I CA -0.729 60.592 61.300 0.036 0.000 1.375 76 I CB 0.485 38.527 38.000 0.070 0.000 1.407 76 I HN 0.490 nan 8.210 nan 0.000 0.516 77 R N 6.235 126.681 120.500 -0.091 0.000 2.570 77 R HA 0.010 4.350 4.340 -0.000 0.000 0.277 77 R C -0.700 175.432 176.300 -0.280 0.000 1.039 77 R CA -0.148 55.764 56.100 -0.314 0.000 1.065 77 R CB 0.030 30.041 30.300 -0.482 0.000 0.964 77 R HN 0.734 nan 8.270 nan 0.000 0.428 78 Y N 0.048 120.359 120.300 0.017 0.000 4.841 78 Y HA -0.194 4.356 4.550 -0.000 0.000 0.242 78 Y C 1.281 177.205 175.900 0.040 0.000 1.002 78 Y CA 1.149 59.263 58.100 0.022 0.000 2.011 78 Y CB -1.954 36.513 38.460 0.012 0.000 1.554 78 Y HN 0.945 nan 8.280 nan 0.000 0.618 79 G N -0.355 108.507 108.800 0.104 0.000 3.337 79 G HA2 0.465 4.424 3.960 -0.000 0.000 0.246 79 G HA3 0.465 4.424 3.960 -0.000 0.000 0.246 79 G C 0.971 175.897 174.900 0.043 0.000 1.131 79 G CA 0.190 45.342 45.100 0.086 0.000 0.773 79 G HN 1.389 nan 8.290 nan 0.000 0.544 80 A N -0.739 122.102 122.820 0.035 0.000 2.745 80 A HA 0.208 4.528 4.320 -0.000 0.000 0.296 80 A C 1.946 179.503 177.584 -0.045 0.000 1.500 80 A CA 1.713 53.753 52.037 0.005 0.000 0.766 80 A CB -1.545 17.465 19.000 0.016 0.000 1.030 80 A HN 2.289 nan 8.150 nan 0.000 0.489 81 G N -2.136 106.616 108.800 -0.081 0.000 2.176 81 G HA2 0.012 3.971 3.960 -0.000 0.000 0.253 81 G HA3 0.012 3.971 3.960 -0.000 0.000 0.253 81 G C 0.775 175.462 174.900 -0.355 0.000 0.979 81 G CA 1.155 46.159 45.100 -0.159 0.000 0.641 81 G HN 2.553 nan 8.290 nan 0.000 0.530 82 S N 0.668 116.217 115.700 -0.251 0.000 2.593 82 S HA 0.661 5.130 4.470 -0.000 0.000 0.269 82 S C 0.085 174.468 174.600 -0.361 0.000 1.334 82 S CA -0.376 57.658 58.200 -0.277 0.000 1.015 82 S CB 1.222 64.389 63.200 -0.055 0.000 0.912 82 S HN 0.447 nan 8.310 nan 0.000 0.541 83 H N 0.309 119.416 119.070 0.061 0.000 2.670 83 H HA 0.545 5.101 4.556 -0.000 0.000 0.361 83 H C -2.405 172.977 175.328 0.089 0.000 1.169 83 H CA -1.692 54.393 56.048 0.061 0.000 1.198 83 H CB 0.605 30.391 29.762 0.040 0.000 1.700 83 H HN 0.449 nan 8.280 nan 0.000 0.542 87 L N 1.270 122.484 121.223 -0.016 0.000 2.042 87 L HA 0.059 4.399 4.340 -0.000 0.000 0.210 87 L C 2.384 179.238 176.870 -0.027 0.000 1.076 87 L CA 2.248 57.060 54.840 -0.047 0.000 0.749 87 L CB -1.237 40.853 42.059 0.052 0.000 0.893 87 L HN 0.863 nan 8.230 nan 0.000 0.432 88 E N 0.204 120.400 120.200 -0.008 0.000 2.049 88 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 88 E C 2.113 178.615 176.600 -0.163 0.000 1.007 88 E CA 2.022 58.327 56.400 -0.159 0.000 0.809 88 E CB -0.333 29.270 29.700 -0.162 0.000 0.749 88 E HN 0.626 nan 8.360 nan 0.000 0.450 89 E N -0.049 120.092 120.200 -0.098 0.000 2.118 89 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 89 E C 2.033 178.594 176.600 -0.065 0.000 0.992 89 E CA 0.842 57.199 56.400 -0.071 0.000 0.804 89 E CB -0.140 29.539 29.700 -0.035 0.000 0.741 89 E HN 0.100 nan 8.360 nan 0.000 0.458 90 L N 0.643 121.793 121.223 -0.122 0.000 2.027 90 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 90 L C 2.162 179.072 176.870 0.066 0.000 1.074 90 L CA 1.598 56.334 54.840 -0.174 0.000 0.745 90 L CB -0.479 41.231 42.059 -0.582 0.000 0.898 90 L HN 0.195 nan 8.230 nan 0.000 0.433 91 C N -0.282 119.073 119.300 0.091 0.000 2.398 91 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 91 C C 3.016 178.054 174.990 0.080 0.000 1.222 91 C CA 0.744 59.870 59.018 0.180 0.000 1.746 91 C CB -1.681 26.155 27.740 0.160 0.000 2.039 91 C HN 0.739 nan 8.230 nan 0.000 0.470 92 A N 0.192 123.008 122.820 -0.006 0.000 1.927 92 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 92 A C 2.096 179.675 177.584 -0.009 0.000 1.185 92 A CA 1.878 53.897 52.037 -0.029 0.000 0.639 92 A CB -0.723 18.241 19.000 -0.060 0.000 0.820 92 A HN 0.668 nan 8.150 nan 0.000 0.451 93 L N -2.887 118.350 121.223 0.024 0.000 2.291 93 L HA -0.129 4.211 4.340 -0.000 0.000 0.214 93 L C 2.042 178.800 176.870 -0.186 0.000 1.120 93 L CA 1.072 55.881 54.840 -0.053 0.000 0.799 93 L CB -0.224 41.821 42.059 -0.024 0.000 0.925 93 L HN 0.534 nan 8.230 nan 0.000 0.446 94 Y N -2.944 117.328 120.300 -0.046 0.000 2.462 94 Y HA 0.038 4.587 4.550 -0.000 0.000 0.253 94 Y C 1.968 177.786 175.900 -0.137 0.000 1.095 94 Y CA 0.036 58.081 58.100 -0.091 0.000 1.283 94 Y CB 0.208 38.591 38.460 -0.128 0.000 1.138 94 Y HN -0.194 nan 8.280 nan 0.000 0.522 95 V N 0.651 120.562 119.914 -0.006 0.000 2.380 95 V HA -0.268 3.851 4.120 -0.000 0.000 0.251 95 V C 1.007 177.079 176.094 -0.037 0.000 1.063 95 V CA 2.540 64.817 62.300 -0.038 0.000 1.055 95 V CB -0.116 31.694 31.823 -0.021 0.000 0.657 95 V HN 0.348 nan 8.190 nan 0.000 0.455 96 D N -0.557 119.819 120.400 -0.040 0.000 2.363 96 D HA 0.165 4.804 4.640 -0.000 0.000 0.214 96 D C 0.790 177.074 176.300 -0.027 0.000 1.093 96 D CA 0.420 54.402 54.000 -0.031 0.000 0.837 96 D CB 0.588 41.369 40.800 -0.031 0.000 0.948 96 D HN 0.467 nan 8.370 nan 0.000 0.507 97 S N 0.317 115.991 115.700 -0.043 0.000 2.687 97 S HA 0.082 4.551 4.470 -0.000 0.000 0.283 97 S C 1.217 175.841 174.600 0.039 0.000 1.170 97 S CA -0.569 57.615 58.200 -0.026 0.000 1.008 97 S CB 0.989 64.102 63.200 -0.146 0.000 1.026 97 S HN 0.326 nan 8.310 nan 0.000 0.541 98 H N 1.917 120.989 119.070 0.003 0.000 2.548 98 H HA 0.238 4.794 4.556 -0.000 0.000 0.265 98 H C 0.066 175.423 175.328 0.048 0.000 0.969 98 H CA 0.100 56.158 56.048 0.016 0.000 1.155 98 H CB -0.541 29.229 29.762 0.012 0.000 1.394 98 H HN 0.254 nan 8.280 nan 0.000 0.570 99 V N 3.272 122.945 119.914 -0.402 0.000 2.614 99 V HA 0.038 4.158 4.120 -0.000 0.000 0.291 99 V C 0.243 176.333 176.094 -0.006 0.000 1.049 99 V CA -0.426 61.735 62.300 -0.231 0.000 1.038 99 V CB 1.105 32.930 31.823 0.005 0.000 0.980 99 V HN 0.396 nan 8.190 nan 0.000 0.481 100 N N 2.287 120.971 118.700 -0.027 0.000 2.530 100 N HA 0.554 5.294 4.740 -0.000 0.000 0.283 100 N C -0.874 174.694 175.510 0.096 0.000 1.238 100 N CA -0.524 52.496 53.050 -0.049 0.000 0.971 100 N CB 0.778 39.242 38.487 -0.040 0.000 1.195 100 N HN 0.367 nan 8.380 nan 0.000 0.583 101 F N 0.338 120.235 119.950 -0.088 0.000 2.450 101 F HA 0.440 4.966 4.527 -0.000 0.000 0.332 101 F C 0.749 176.459 175.800 -0.150 0.000 1.093 101 F CA -0.881 57.086 58.000 -0.055 0.000 1.003 101 F CB 0.790 39.791 39.000 0.001 0.000 1.151 101 F HN 0.174 nan 8.300 nan 0.000 0.474 102 R N 3.042 123.518 120.500 -0.040 0.000 2.412 102 R HA 0.494 4.834 4.340 -0.000 0.000 0.304 102 R C -1.653 174.307 176.300 -0.566 0.000 1.066 102 R CA -0.205 55.763 56.100 -0.220 0.000 0.923 102 R CB 0.903 31.136 30.300 -0.112 0.000 1.156 102 R HN 0.751 nan 8.270 nan 0.000 0.513 103 C N 4.219 123.118 119.300 -0.668 0.000 2.281 103 C HA 0.410 4.870 4.460 -0.000 0.000 0.325 103 C C 0.009 174.750 174.990 -0.415 0.000 1.282 103 C CA -0.424 58.024 59.018 -0.951 0.000 1.640 103 C CB 0.795 28.104 27.740 -0.718 0.000 2.288 103 C HN 0.950 nan 8.230 nan 0.000 0.507 104 E N 5.231 125.211 120.200 -0.366 0.000 2.197 104 E HA 0.416 4.766 4.350 -0.000 0.000 0.281 104 E C -0.646 175.956 176.600 0.003 0.000 0.995 104 E CA -0.599 55.738 56.400 -0.105 0.000 0.808 104 E CB 0.759 30.425 29.700 -0.056 0.000 1.093 104 E HN 0.659 nan 8.360 nan 0.000 0.394 105 I N 4.841 125.460 120.570 0.083 0.000 2.301 105 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 105 I C 0.149 176.345 176.117 0.132 0.000 1.046 105 I CA -0.100 61.287 61.300 0.144 0.000 1.282 105 I CB 0.578 38.663 38.000 0.141 0.000 1.409 105 I HN 0.460 nan 8.210 nan 0.000 0.484 106 K N 7.808 128.275 120.400 0.110 0.000 2.259 106 K HA 0.573 4.893 4.320 -0.000 0.000 0.249 106 K C -2.382 174.220 176.600 0.003 0.000 0.942 106 K CA -1.484 54.843 56.287 0.067 0.000 0.816 106 K CB 2.633 35.165 32.500 0.055 0.000 1.155 106 K HN 0.300 nan 8.250 nan 0.000 0.428 107 P HA 0.126 nan 4.420 nan 0.000 0.282 107 P C -0.156 176.832 177.300 -0.520 0.000 1.287 107 P CA -0.359 62.531 63.100 -0.350 0.000 0.792 107 P CB 0.576 32.162 31.700 -0.191 0.000 1.163 108 G N -0.866 107.452 108.800 -0.804 0.000 2.535 108 G HA2 0.229 4.188 3.960 -0.000 0.000 0.282 108 G HA3 0.229 4.188 3.960 -0.000 0.000 0.282 108 G C 1.171 175.969 174.900 -0.171 0.000 1.350 108 G CA -0.532 44.295 45.100 -0.456 0.000 1.039 108 G HN 0.246 nan 8.290 nan 0.000 0.509 109 V N 1.104 120.971 119.914 -0.079 0.000 2.392 109 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 109 V C 2.516 178.574 176.094 -0.061 0.000 1.059 109 V CA 2.444 64.711 62.300 -0.056 0.000 1.051 109 V CB -0.588 31.215 31.823 -0.032 0.000 0.658 109 V HN 0.861 nan 8.190 nan 0.000 0.455 110 D N 0.029 120.387 120.400 -0.070 0.000 2.363 110 D HA 0.100 4.740 4.640 -0.000 0.000 0.226 110 D C 1.617 177.876 176.300 -0.068 0.000 1.020 110 D CA 0.948 54.913 54.000 -0.059 0.000 0.892 110 D CB -0.151 40.619 40.800 -0.049 0.000 0.900 110 D HN 0.495 nan 8.370 nan 0.000 0.531 111 G N -0.138 108.605 108.800 -0.096 0.000 2.159 111 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 111 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 111 G C 0.027 174.871 174.900 -0.092 0.000 0.977 111 G CA 0.350 45.398 45.100 -0.087 0.000 0.652 111 G HN 0.418 nan 8.290 nan 0.000 0.531 112 L N 0.724 121.875 121.223 -0.120 0.000 2.343 112 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 112 L C -1.877 174.885 176.870 -0.181 0.000 1.056 112 L CA -2.397 52.378 54.840 -0.108 0.000 0.804 112 L CB 1.276 43.290 42.059 -0.076 0.000 1.203 112 L HN -0.155 nan 8.230 nan 0.000 0.440 113 P HA -0.025 nan 4.420 nan 0.000 0.267 113 P C -1.208 176.041 177.300 -0.086 0.000 1.200 113 P CA -0.014 63.029 63.100 -0.095 0.000 0.772 113 P CB 0.167 31.873 31.700 0.010 0.000 0.855 114 Y N 1.212 121.524 120.300 0.020 0.000 2.569 114 Y HA 0.033 4.583 4.550 -0.000 0.000 0.332 114 Y C 1.471 177.418 175.900 0.078 0.000 1.120 114 Y CA 0.384 58.481 58.100 -0.006 0.000 1.416 114 Y CB -0.189 38.171 38.460 -0.168 0.000 1.210 114 Y HN 0.276 nan 8.280 nan 0.000 0.528 115 E N 2.028 122.350 120.200 0.203 0.000 2.344 115 E HA 0.165 4.515 4.350 -0.000 0.000 0.270 115 E C 1.216 177.916 176.600 0.166 0.000 1.021 115 E CA 0.791 57.279 56.400 0.146 0.000 0.887 115 E CB 0.910 30.666 29.700 0.093 0.000 0.997 115 E HN 0.921 nan 8.360 nan 0.000 0.429 116 G N 3.192 112.076 108.800 0.140 0.000 2.212 116 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.266 116 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.266 116 G C 0.710 175.705 174.900 0.158 0.000 0.978 116 G CA 0.447 45.617 45.100 0.117 0.000 0.632 116 G HN 0.538 nan 8.290 nan 0.000 0.537 117 F N 1.236 121.215 119.950 0.048 0.000 2.206 117 F HA 0.146 4.673 4.527 -0.000 0.000 0.298 117 F C 2.583 178.393 175.800 0.016 0.000 1.090 117 F CA 1.939 59.961 58.000 0.037 0.000 1.323 117 F CB -0.370 38.684 39.000 0.090 0.000 1.028 117 F HN 0.082 nan 8.300 nan 0.000 0.492 118 V N 0.503 120.396 119.914 -0.036 0.000 2.287 118 V HA -0.353 3.766 4.120 -0.000 0.000 0.248 118 V C 2.751 178.720 176.094 -0.209 0.000 1.053 118 V CA 1.942 64.133 62.300 -0.182 0.000 1.027 118 V CB -1.534 30.217 31.823 -0.119 0.000 0.646 118 V HN 0.451 nan 8.190 nan 0.000 0.447 119 A N -0.479 122.268 122.820 -0.121 0.000 1.908 119 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 119 A C 2.203 179.718 177.584 -0.116 0.000 1.181 119 A CA 1.925 53.900 52.037 -0.103 0.000 0.627 119 A CB -0.534 18.434 19.000 -0.054 0.000 0.818 119 A HN 0.519 nan 8.150 nan 0.000 0.445 120 L N -0.730 120.414 121.223 -0.130 0.000 2.056 120 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 120 L C 2.534 179.290 176.870 -0.190 0.000 1.078 120 L CA 0.979 55.742 54.840 -0.127 0.000 0.749 120 L CB -0.558 41.460 42.059 -0.068 0.000 0.901 120 L HN 0.246 nan 8.230 nan 0.000 0.433 121 V N 0.234 119.937 119.914 -0.351 0.000 2.295 121 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 121 V C 2.328 178.382 176.094 -0.068 0.000 1.049 121 V CA 1.859 63.995 62.300 -0.273 0.000 1.024 121 V CB -0.284 31.299 31.823 -0.401 0.000 0.648 121 V HN 0.305 nan 8.190 nan 0.000 0.447 122 I N 0.372 120.891 120.570 -0.085 0.000 2.208 122 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 122 I C 2.664 178.773 176.117 -0.014 0.000 1.097 122 I CA 1.564 62.859 61.300 -0.008 0.000 1.363 122 I CB -0.603 37.338 38.000 -0.098 0.000 1.051 122 I HN 0.301 nan 8.210 nan 0.000 0.413 123 A N 0.918 123.703 122.820 -0.058 0.000 1.902 123 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 123 A C 2.442 179.969 177.584 -0.095 0.000 1.181 123 A CA 1.919 53.916 52.037 -0.067 0.000 0.623 123 A CB -1.442 17.519 19.000 -0.064 0.000 0.818 123 A HN 0.463 nan 8.150 nan 0.000 0.443 124 G N -0.127 108.624 108.800 -0.082 0.000 2.421 124 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 124 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 124 G C 1.562 176.395 174.900 -0.112 0.000 1.171 124 G CA 1.081 46.118 45.100 -0.104 0.000 0.775 124 G HN 0.430 nan 8.290 nan 0.000 0.543 125 L N 0.147 121.384 121.223 0.024 0.000 2.083 125 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 125 L C 3.033 179.909 176.870 0.011 0.000 1.083 125 L CA 1.472 56.368 54.840 0.093 0.000 0.752 125 L CB -0.485 41.684 42.059 0.184 0.000 0.899 125 L HN 0.382 nan 8.230 nan 0.000 0.433 126 E N 0.390 120.574 120.200 -0.027 0.000 2.051 126 E HA -0.259 4.090 4.350 -0.000 0.000 0.192 126 E C 2.297 178.838 176.600 -0.098 0.000 0.991 126 E CA 1.454 57.829 56.400 -0.041 0.000 0.799 126 E CB -0.204 29.473 29.700 -0.038 0.000 0.748 126 E HN 0.430 nan 8.360 nan 0.000 0.449 127 R N -0.852 119.521 120.500 -0.211 0.000 2.103 127 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 127 R C 1.619 177.740 176.300 -0.298 0.000 1.142 127 R CA 1.997 57.900 56.100 -0.328 0.000 0.960 127 R CB -0.314 29.653 30.300 -0.556 0.000 0.858 127 R HN 0.500 nan 8.270 nan 0.000 0.439 128 H N -0.372 118.708 119.070 0.018 0.000 2.507 128 H HA 0.322 4.878 4.556 -0.000 0.000 0.294 128 H C 0.172 175.496 175.328 -0.007 0.000 1.064 128 H CA 0.265 56.320 56.048 0.011 0.000 1.138 128 H CB 0.153 29.930 29.762 0.025 0.000 1.515 128 H HN 0.110 nan 8.280 nan 0.000 0.547 132 E N 1.181 121.381 120.200 -0.000 0.000 2.516 132 E HA 0.056 4.406 4.350 -0.000 0.000 0.199 132 E C 0.711 177.292 176.600 -0.032 0.000 1.069 132 E CA 0.437 56.834 56.400 -0.006 0.000 0.876 132 E CB -0.058 29.637 29.700 -0.007 0.000 0.843 132 E HN 0.502 nan 8.360 nan 0.000 0.530 133 R N -0.285 120.174 120.500 -0.069 0.000 2.577 133 R HA 0.184 4.524 4.340 -0.000 0.000 0.344 133 R C -0.187 176.056 176.300 -0.095 0.000 1.037 133 R CA 0.031 56.072 56.100 -0.097 0.000 1.102 133 R CB 0.922 31.122 30.300 -0.167 0.000 1.313 133 R HN -0.145 nan 8.270 nan 0.000 0.561 134 T N 0.386 114.882 114.554 -0.097 0.000 2.807 134 T HA 0.298 4.648 4.350 -0.000 0.000 0.279 134 T C -0.122 174.409 174.700 -0.282 0.000 0.993 134 T CA -0.274 61.715 62.100 -0.184 0.000 0.970 134 T CB 2.337 71.005 68.868 -0.333 0.000 0.950 134 T HN -0.151 nan 8.240 nan 0.000 0.441 135 T N 3.276 117.672 114.554 -0.264 0.000 2.829 135 T HA 0.575 4.924 4.350 -0.000 0.000 0.282 135 T C -0.633 173.842 174.700 -0.375 0.000 0.990 135 T CA -0.304 61.673 62.100 -0.205 0.000 1.028 135 T CB 0.171 68.993 68.868 -0.077 0.000 0.951 135 T HN 0.307 nan 8.240 nan 0.000 0.460 136 F N 2.244 122.186 119.950 -0.012 0.000 2.421 136 F HA 0.558 5.084 4.527 -0.000 0.000 0.337 136 F C 0.936 176.713 175.800 -0.038 0.000 1.105 136 F CA -0.716 57.259 58.000 -0.043 0.000 1.049 136 F CB 1.521 40.509 39.000 -0.020 0.000 1.139 136 F HN 0.525 nan 8.300 nan 0.000 0.479 137 S N 1.283 117.044 115.700 0.102 0.000 2.599 137 S HA 0.880 5.350 4.470 -0.000 0.000 0.294 137 S C -0.769 173.848 174.600 0.029 0.000 1.094 137 S CA -0.718 57.495 58.200 0.022 0.000 0.931 137 S CB 2.036 65.182 63.200 -0.090 0.000 1.093 137 S HN 0.636 nan 8.310 nan 0.000 0.488 138 S N -0.229 115.478 115.700 0.011 0.000 2.543 138 S HA 0.545 5.015 4.470 -0.000 0.000 0.274 138 S C -0.779 173.852 174.600 0.051 0.000 1.149 138 S CA -0.677 57.559 58.200 0.060 0.000 0.866 138 S CB 0.583 63.851 63.200 0.114 0.000 1.111 138 S HN 0.615 nan 8.310 nan 0.000 0.457 139 F N 1.520 121.519 119.950 0.082 0.000 2.558 139 F HA 0.319 4.846 4.527 -0.000 0.000 0.298 139 F C 0.572 176.535 175.800 0.272 0.000 1.119 139 F CA 0.418 58.497 58.000 0.131 0.000 1.451 139 F CB 0.215 39.227 39.000 0.020 0.000 1.091 139 F HN 0.279 nan 8.300 nan 0.000 0.563 140 L N 0.375 121.788 121.223 0.317 0.000 2.265 140 L HA 0.162 4.502 4.340 -0.000 0.000 0.288 140 L C 1.055 177.943 176.870 0.030 0.000 1.058 140 L CA 0.120 55.066 54.840 0.177 0.000 0.809 140 L CB 0.832 42.954 42.059 0.104 0.000 1.179 140 L HN 0.068 nan 8.230 nan 0.000 0.429 141 L N 2.632 123.790 121.223 -0.108 0.000 2.083 141 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 141 L C 2.393 179.153 176.870 -0.183 0.000 1.083 141 L CA 1.361 55.976 54.840 -0.375 0.000 0.752 141 L CB -0.358 41.331 42.059 -0.617 0.000 0.899 141 L HN 0.917 nan 8.230 nan 0.000 0.433 142 A N -0.596 122.178 122.820 -0.077 0.000 1.908 142 A HA -0.126 4.193 4.320 -0.000 0.000 0.218 142 A C 1.729 179.310 177.584 -0.005 0.000 1.181 142 A CA 1.350 53.373 52.037 -0.023 0.000 0.627 142 A CB -0.459 18.540 19.000 -0.002 0.000 0.818 142 A HN 0.401 nan 8.150 nan 0.000 0.445 146 E N 1.172 121.420 120.200 0.080 0.000 2.058 146 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 146 E C 2.104 178.715 176.600 0.018 0.000 0.997 146 E CA 0.919 57.350 56.400 0.052 0.000 0.801 146 E CB 0.033 29.744 29.700 0.019 0.000 0.746 146 E HN 0.243 nan 8.360 nan 0.000 0.450 147 L N -0.362 120.855 121.223 -0.010 0.000 2.046 147 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 147 L C 2.395 179.269 176.870 0.007 0.000 1.077 147 L CA 1.255 56.037 54.840 -0.096 0.000 0.747 147 L CB -0.441 41.539 42.059 -0.131 0.000 0.896 147 L HN 0.327 nan 8.230 nan 0.000 0.432 148 W N 1.082 122.338 121.300 -0.072 0.000 2.342 148 W HA -0.259 4.400 4.660 -0.000 0.000 0.297 148 W C 2.622 179.117 176.519 -0.040 0.000 1.213 148 W CA 1.919 59.241 57.345 -0.037 0.000 1.251 148 W CB -0.074 29.370 29.460 -0.027 0.000 1.136 148 W HN -0.253 nan 8.180 nan 0.000 0.526 149 K N -0.100 120.304 120.400 0.006 0.000 2.103 149 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 149 K C 2.056 178.525 176.600 -0.218 0.000 1.052 149 K CA 1.262 57.425 56.287 -0.207 0.000 0.945 149 K CB -1.128 31.374 32.500 0.004 0.000 0.722 149 K HN 0.365 nan 8.250 nan 0.000 0.443 150 A N -0.330 122.399 122.820 -0.152 0.000 2.081 150 A HA 0.169 4.489 4.320 -0.000 0.000 0.214 150 A C 1.279 178.764 177.584 -0.164 0.000 1.158 150 A CA 1.140 53.086 52.037 -0.153 0.000 0.724 150 A CB 0.239 19.148 19.000 -0.151 0.000 0.826 150 A HN 0.382 nan 8.150 nan 0.000 0.463 151 T N -2.331 112.120 114.554 -0.173 0.000 2.889 151 T HA 0.389 4.739 4.350 -0.000 0.000 0.315 151 T C 0.566 175.216 174.700 -0.084 0.000 1.291 151 T CA 0.336 62.367 62.100 -0.116 0.000 1.028 151 T CB 1.468 70.267 68.868 -0.115 0.000 1.235 151 T HN 0.225 nan 8.240 nan 0.000 0.491 152 T N 0.535 115.069 114.554 -0.033 0.000 3.086 152 T HA 0.323 4.673 4.350 -0.000 0.000 0.250 152 T C 0.811 175.550 174.700 0.065 0.000 1.074 152 T CA -0.407 61.687 62.100 -0.010 0.000 0.988 152 T CB 0.029 68.882 68.868 -0.025 0.000 0.988 152 T HN 0.328 nan 8.240 nan 0.000 0.530 153 R N 2.643 123.219 120.500 0.128 0.000 2.738 153 R HA 0.317 4.657 4.340 -0.000 0.000 0.268 153 R C -2.601 173.826 176.300 0.212 0.000 1.062 153 R CA -2.402 53.812 56.100 0.190 0.000 1.158 153 R CB -0.671 29.831 30.300 0.338 0.000 1.046 153 R HN 0.211 nan 8.270 nan 0.000 0.493 154 P HA 0.118 nan 4.420 nan 0.000 0.266 154 P C -0.375 177.056 177.300 0.220 0.000 1.195 154 P CA 0.299 63.499 63.100 0.167 0.000 0.768 154 P CB 0.540 32.303 31.700 0.106 0.000 0.838 155 R N 1.792 122.422 120.500 0.217 0.000 2.778 155 R HA 0.779 5.119 4.340 -0.000 0.000 0.277 155 R C -0.808 175.590 176.300 0.163 0.000 0.977 155 R CA -1.026 55.198 56.100 0.208 0.000 0.950 155 R CB 1.620 32.039 30.300 0.198 0.000 1.165 155 R HN 0.423 nan 8.270 nan 0.000 0.474 156 L N 1.901 123.207 121.223 0.139 0.000 2.476 156 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 156 L C -1.728 175.222 176.870 0.134 0.000 0.965 156 L CA -0.720 54.187 54.840 0.112 0.000 0.845 156 L CB 1.348 43.434 42.059 0.046 0.000 1.259 156 L HN 0.685 nan 8.230 nan 0.000 0.403 157 W N 7.146 128.406 121.300 -0.067 0.000 2.358 157 W HA 0.452 5.112 4.660 -0.000 0.000 0.307 157 W C -1.235 175.175 176.519 -0.181 0.000 1.203 157 W CA -1.002 56.274 57.345 -0.115 0.000 1.279 157 W CB 0.728 30.142 29.460 -0.078 0.000 1.264 157 W HN 0.316 nan 8.180 nan 0.000 0.474 158 L N 7.754 128.723 121.223 -0.423 0.000 2.283 158 L HA 0.249 4.589 4.340 -0.000 0.000 0.287 158 L C -0.093 176.212 176.870 -0.941 0.000 1.073 158 L CA -0.737 53.568 54.840 -0.892 0.000 0.822 158 L CB 0.406 41.383 42.059 -1.804 0.000 1.186 158 L HN 0.023 nan 8.230 nan 0.000 0.436 159 V N 2.846 122.429 119.914 -0.552 0.000 2.328 159 V HA 0.214 4.334 4.120 -0.000 0.000 0.278 159 V C 0.502 176.678 176.094 0.137 0.000 1.021 159 V CA -0.562 61.451 62.300 -0.478 0.000 0.838 159 V CB 1.443 32.897 31.823 -0.614 0.000 0.999 159 V HN 0.894 nan 8.190 nan 0.000 0.447 160 S N 5.474 121.376 115.700 0.337 0.000 2.593 160 S HA 0.315 4.785 4.470 -0.000 0.000 0.269 160 S C -1.670 173.071 174.600 0.234 0.000 1.334 160 S CA -0.942 57.570 58.200 0.519 0.000 1.015 160 S CB 1.101 64.533 63.200 0.386 0.000 0.912 160 S HN 0.477 nan 8.310 nan 0.000 0.541 161 P HA -0.100 nan 4.420 nan 0.000 0.216 161 P C 1.565 178.885 177.300 0.034 0.000 1.153 161 P CA 1.512 64.635 63.100 0.037 0.000 0.858 161 P CB -0.135 31.546 31.700 -0.031 0.000 0.789 162 S N -0.818 114.916 115.700 0.057 0.000 2.353 162 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 162 S C 2.014 176.642 174.600 0.048 0.000 1.035 162 S CA 1.437 59.663 58.200 0.043 0.000 1.025 162 S CB -1.282 61.946 63.200 0.047 0.000 0.902 162 S HN -0.049 nan 8.310 nan 0.000 0.440 163 V N 1.848 121.802 119.914 0.067 0.000 2.295 163 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 163 V C 2.275 178.386 176.094 0.028 0.000 1.049 163 V CA 1.643 63.980 62.300 0.061 0.000 1.024 163 V CB -0.679 31.188 31.823 0.074 0.000 0.648 163 V HN 0.356 nan 8.190 nan 0.000 0.447 164 L N 0.045 121.270 121.223 0.003 0.000 2.042 164 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 164 L C 2.506 179.379 176.870 0.005 0.000 1.076 164 L CA 2.407 57.242 54.840 -0.009 0.000 0.749 164 L CB -0.768 41.281 42.059 -0.017 0.000 0.893 164 L HN 0.458 nan 8.230 nan 0.000 0.432 165 Q N -1.374 118.430 119.800 0.006 0.000 2.083 165 Q HA -0.219 4.121 4.340 -0.000 0.000 0.198 165 Q C 2.126 178.133 176.000 0.012 0.000 0.969 165 Q CA 1.724 57.529 55.803 0.003 0.000 0.838 165 Q CB -0.032 28.703 28.738 -0.004 0.000 0.900 165 Q HN 0.689 nan 8.270 nan 0.000 0.436 166 Q N -0.318 119.495 119.800 0.022 0.000 2.089 166 Q HA -0.068 4.272 4.340 -0.000 0.000 0.195 166 Q C 2.093 178.113 176.000 0.034 0.000 0.963 166 Q CA 0.807 56.626 55.803 0.027 0.000 0.834 166 Q CB 0.133 28.889 28.738 0.031 0.000 0.906 166 Q HN 0.258 nan 8.270 nan 0.000 0.452 167 L N -0.141 121.110 121.223 0.047 0.000 2.083 167 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 167 L C 1.018 177.915 176.870 0.044 0.000 1.083 167 L CA 1.791 56.665 54.840 0.058 0.000 0.752 167 L CB -0.875 41.237 42.059 0.089 0.000 0.899 167 L HN 0.368 nan 8.230 nan 0.000 0.433 168 G N -1.991 106.829 108.800 0.033 0.000 2.716 168 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 168 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 168 G C -1.948 172.971 174.900 0.031 0.000 1.337 168 G CA -0.337 44.777 45.100 0.025 0.000 0.829 168 G HN 0.050 nan 8.290 nan 0.000 0.599 169 P HA -0.093 nan 4.420 nan 0.000 0.217 169 P C 2.077 179.402 177.300 0.042 0.000 1.150 169 P CA 2.108 65.225 63.100 0.029 0.000 0.832 169 P CB -0.237 31.471 31.700 0.013 0.000 0.787 170 G N 0.837 109.658 108.800 0.035 0.000 2.491 170 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 170 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 170 G C 1.804 176.737 174.900 0.056 0.000 1.180 170 G CA 1.343 46.467 45.100 0.039 0.000 0.774 170 G HN 0.383 nan 8.290 nan 0.000 0.562 171 A N -0.343 122.514 122.820 0.061 0.000 2.014 171 A HA 0.256 4.576 4.320 -0.000 0.000 0.218 171 A C 2.564 180.222 177.584 0.123 0.000 1.163 171 A CA 1.435 53.519 52.037 0.079 0.000 0.652 171 A CB -0.362 18.680 19.000 0.070 0.000 0.808 171 A HN 0.245 nan 8.150 nan 0.000 0.449 172 V N 0.409 120.399 119.914 0.128 0.000 2.287 172 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 172 V C 2.420 178.658 176.094 0.240 0.000 1.053 172 V CA 2.214 64.631 62.300 0.195 0.000 1.027 172 V CB -0.639 31.228 31.823 0.074 0.000 0.646 172 V HN 0.598 nan 8.190 nan 0.000 0.447 173 I N -0.253 120.408 120.570 0.151 0.000 2.179 173 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 173 I C 2.524 178.711 176.117 0.117 0.000 1.088 173 I CA 1.735 63.115 61.300 0.134 0.000 1.357 173 I CB -0.472 37.582 38.000 0.090 0.000 1.051 173 I HN 0.383 nan 8.210 nan 0.000 0.409 174 E N 0.313 120.570 120.200 0.095 0.000 2.085 174 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 174 E C 2.139 178.783 176.600 0.073 0.000 0.994 174 E CA 2.024 58.465 56.400 0.069 0.000 0.801 174 E CB -0.187 29.548 29.700 0.059 0.000 0.743 174 E HN 0.480 nan 8.360 nan 0.000 0.453 175 T N 0.791 115.408 114.554 0.106 0.000 2.737 175 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 175 T C 2.021 176.728 174.700 0.011 0.000 1.038 175 T CA 1.180 63.322 62.100 0.070 0.000 1.144 175 T CB -0.296 68.616 68.868 0.073 0.000 0.866 175 T HN 0.270 nan 8.240 nan 0.000 0.434 176 A N 1.315 124.191 122.820 0.093 0.000 1.883 176 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 176 A C 2.304 179.873 177.584 -0.025 0.000 1.186 176 A CA 1.429 53.496 52.037 0.051 0.000 0.624 176 A CB -0.900 18.231 19.000 0.217 0.000 0.822 176 A HN 0.518 nan 8.150 nan 0.000 0.444 177 I N -0.259 120.317 120.570 0.009 0.000 2.163 177 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 177 I C 2.961 179.037 176.117 -0.067 0.000 1.085 177 I CA 1.170 62.457 61.300 -0.022 0.000 1.347 177 I CB -0.370 37.640 38.000 0.017 0.000 1.044 177 I HN 0.362 nan 8.210 nan 0.000 0.408 178 A N -0.459 122.333 122.820 -0.047 0.000 1.978 178 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 178 A C 1.970 179.380 177.584 -0.290 0.000 1.170 178 A CA 1.477 53.442 52.037 -0.120 0.000 0.636 178 A CB -0.841 18.123 19.000 -0.060 0.000 0.810 178 A HN 0.506 nan 8.150 nan 0.000 0.448 179 H N -1.331 117.558 119.070 -0.301 0.000 2.529 179 H HA 0.177 4.733 4.556 -0.000 0.000 0.277 179 H C 0.640 175.668 175.328 -0.500 0.000 1.004 179 H CA 0.578 56.373 56.048 -0.421 0.000 1.167 179 H CB 0.223 29.720 29.762 -0.442 0.000 1.445 179 H HN 0.466 nan 8.280 nan 0.000 0.554 180 S N 0.749 116.243 115.700 -0.342 0.000 3.682 180 S HA -0.172 4.298 4.470 -0.000 0.000 0.354 180 S C 0.218 174.514 174.600 -0.507 0.000 1.034 180 S CA -0.050 57.933 58.200 -0.361 0.000 1.084 180 S CB -1.713 61.287 63.200 -0.333 0.000 0.903 180 S HN 0.344 nan 8.310 nan 0.000 0.470 181 I N 1.873 122.174 120.570 -0.449 0.000 2.385 181 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 181 I C 1.177 177.026 176.117 -0.446 0.000 0.988 181 I CA -0.699 60.401 61.300 -0.333 0.000 1.265 181 I CB 1.061 38.998 38.000 -0.106 0.000 1.388 181 I HN 0.322 nan 8.210 nan 0.000 0.480 182 H N 4.142 123.286 119.070 0.123 0.000 2.893 182 H HA 0.331 4.886 4.556 -0.000 0.000 0.270 182 H C -0.320 175.082 175.328 0.123 0.000 1.095 182 H CA 0.089 56.206 56.048 0.116 0.000 1.186 182 H CB 1.005 30.830 29.762 0.105 0.000 1.562 182 H HN 0.587 nan 8.280 nan 0.000 0.536 183 E N 1.470 121.786 120.200 0.192 0.000 2.352 183 E HA 0.415 4.765 4.350 -0.000 0.000 0.280 183 E C -1.180 175.513 176.600 0.156 0.000 0.930 183 E CA -0.694 55.806 56.400 0.167 0.000 0.765 183 E CB 2.346 32.130 29.700 0.141 0.000 1.219 183 E HN 0.230 nan 8.360 nan 0.000 0.434 184 I N -0.211 120.433 120.570 0.122 0.000 2.846 184 I HA 0.915 5.085 4.170 -0.000 0.000 0.307 184 I C -0.306 175.773 176.117 -0.065 0.000 1.053 184 I CA -0.943 60.387 61.300 0.051 0.000 1.050 184 I CB 2.307 40.332 38.000 0.042 0.000 1.239 184 I HN 0.498 nan 8.210 nan 0.000 0.439 185 G N 3.544 112.285 108.800 -0.097 0.000 2.609 185 G HA2 0.606 4.566 3.960 -0.000 0.000 0.308 185 G HA3 0.606 4.566 3.960 -0.000 0.000 0.308 185 G C -0.878 174.077 174.900 0.090 0.000 1.369 185 G CA -0.627 44.446 45.100 -0.045 0.000 0.958 185 G HN 0.920 nan 8.290 nan 0.000 0.499 186 V N 0.051 119.845 119.914 -0.199 0.000 2.919 186 V HA 0.608 4.728 4.120 -0.000 0.000 0.316 186 V C 0.155 175.641 176.094 -1.014 0.000 1.077 186 V CA -1.366 60.751 62.300 -0.305 0.000 0.977 186 V CB 1.711 33.423 31.823 -0.184 0.000 1.039 186 V HN 0.813 nan 8.190 nan 0.000 0.441 187 H N 2.146 120.387 119.070 -1.381 0.000 3.034 187 H HA 0.085 4.641 4.556 -0.000 0.000 0.324 187 H C 0.971 175.839 175.328 -0.766 0.000 1.015 187 H CA 0.932 56.049 56.048 -1.552 0.000 1.429 187 H CB 1.360 30.462 29.762 -1.101 0.000 1.429 187 H HN 0.862 nan 8.280 nan 0.000 0.585 188 I N 4.134 124.366 120.570 -0.564 0.000 2.248 188 I HA -0.290 3.879 4.170 -0.000 0.000 0.248 188 I C 1.474 177.535 176.117 -0.093 0.000 1.107 188 I CA 1.532 62.658 61.300 -0.289 0.000 1.373 188 I CB -0.285 37.509 38.000 -0.344 0.000 1.055 188 I HN 0.612 nan 8.210 nan 0.000 0.418 189 D N -0.469 119.989 120.400 0.096 0.000 2.310 189 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 189 D C 1.995 178.233 176.300 -0.104 0.000 0.965 189 D CA 1.544 55.516 54.000 -0.046 0.000 0.879 189 D CB -0.278 40.438 40.800 -0.140 0.000 0.921 189 D HN 0.557 nan 8.370 nan 0.000 0.510 190 T N -2.748 111.739 114.554 -0.112 0.000 3.069 190 T HA 0.500 4.850 4.350 -0.000 0.000 0.252 190 T C 0.645 175.326 174.700 -0.031 0.000 1.053 190 T CA -0.421 61.624 62.100 -0.092 0.000 0.964 190 T CB 0.336 69.136 68.868 -0.112 0.000 1.005 190 T HN 0.018 nan 8.240 nan 0.000 0.532 191 A N 2.015 124.828 122.820 -0.011 0.000 2.304 191 A HA 0.733 5.053 4.320 -0.000 0.000 0.301 191 A C -0.304 177.301 177.584 0.035 0.000 1.132 191 A CA -0.624 51.471 52.037 0.098 0.000 0.819 191 A CB 0.672 19.766 19.000 0.157 0.000 1.094 191 A HN 0.703 nan 8.150 nan 0.000 0.492 192 D N -1.280 119.130 120.400 0.016 0.000 2.639 192 D HA 0.495 5.135 4.640 -0.000 0.000 0.271 192 D C 0.412 176.655 176.300 -0.095 0.000 1.254 192 D CA 0.019 53.997 54.000 -0.036 0.000 0.810 192 D CB 0.847 41.622 40.800 -0.042 0.000 1.351 192 D HN 0.497 nan 8.370 nan 0.000 0.427 193 A N 0.173 122.943 122.820 -0.084 0.000 1.940 193 A HA 0.108 4.428 4.320 -0.000 0.000 0.219 193 A C 2.016 179.514 177.584 -0.144 0.000 1.176 193 A CA 2.260 54.231 52.037 -0.110 0.000 0.631 193 A CB -1.542 17.419 19.000 -0.066 0.000 0.814 193 A HN 0.686 nan 8.150 nan 0.000 0.446 194 G N -0.310 108.423 108.800 -0.112 0.000 2.421 194 G HA2 0.044 4.004 3.960 -0.000 0.000 0.216 194 G HA3 0.044 4.004 3.960 -0.000 0.000 0.216 194 G C 0.879 175.691 174.900 -0.147 0.000 1.171 194 G CA 0.981 46.017 45.100 -0.106 0.000 0.775 194 G HN 0.519 nan 8.290 nan 0.000 0.543 198 Q N 0.564 120.295 119.800 -0.115 0.000 2.084 198 Q HA -0.118 4.221 4.340 -0.000 0.000 0.202 198 Q C 1.777 177.753 176.000 -0.040 0.000 0.978 198 Q CA 2.365 58.131 55.803 -0.062 0.000 0.844 198 Q CB -0.125 28.581 28.738 -0.053 0.000 0.898 198 Q HN 0.489 nan 8.270 nan 0.000 0.426 199 V N 0.936 120.810 119.914 -0.067 0.000 2.307 199 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 199 V C 2.233 178.349 176.094 0.038 0.000 1.045 199 V CA 2.020 64.328 62.300 0.014 0.000 1.024 199 V CB -0.545 31.325 31.823 0.078 0.000 0.651 199 V HN 0.435 nan 8.190 nan 0.000 0.449 200 Q N -0.252 119.546 119.800 -0.002 0.000 2.167 200 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 200 Q C 2.388 178.404 176.000 0.027 0.000 0.970 200 Q CA 1.466 57.286 55.803 0.029 0.000 0.855 200 Q CB -0.384 28.360 28.738 0.009 0.000 0.911 200 Q HN 0.666 nan 8.270 nan 0.000 0.438 201 A N 1.085 123.909 122.820 0.006 0.000 2.024 201 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 201 A C 2.071 179.672 177.584 0.028 0.000 1.164 201 A CA 1.519 53.563 52.037 0.012 0.000 0.643 201 A CB -0.408 18.591 19.000 -0.001 0.000 0.806 201 A HN 0.359 nan 8.150 nan 0.000 0.451 202 A N -1.836 121.009 122.820 0.040 0.000 2.278 202 A HA 0.437 4.757 4.320 -0.000 0.000 0.212 202 A C 1.655 179.284 177.584 0.075 0.000 1.213 202 A CA 1.035 53.105 52.037 0.055 0.000 0.840 202 A CB -0.917 18.119 19.000 0.061 0.000 0.866 202 A HN 1.855 nan 8.150 nan 0.000 0.489 203 G N -1.023 107.822 108.800 0.076 0.000 2.143 203 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.248 203 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.248 203 G C -0.041 174.937 174.900 0.130 0.000 0.991 203 G CA 0.388 45.544 45.100 0.093 0.000 0.689 203 G HN 0.460 nan 8.290 nan 0.000 0.522 204 L N 0.449 121.750 121.223 0.131 0.000 2.322 204 L HA 0.513 4.852 4.340 -0.000 0.000 0.279 204 L C 0.046 177.015 176.870 0.166 0.000 1.036 204 L CA -1.201 53.736 54.840 0.163 0.000 0.807 204 L CB 1.049 43.205 42.059 0.163 0.000 1.226 204 L HN -0.044 nan 8.230 nan 0.000 0.433 205 D N 1.200 121.705 120.400 0.175 0.000 2.339 205 D HA 0.289 4.928 4.640 -0.000 0.000 0.245 205 D C -1.042 175.397 176.300 0.232 0.000 1.115 205 D CA 0.274 54.381 54.000 0.177 0.000 0.917 205 D CB 1.656 42.540 40.800 0.140 0.000 1.192 205 D HN 0.170 nan 8.370 nan 0.000 0.428 206 F N 0.338 120.322 119.950 0.056 0.000 2.539 206 F HA 0.560 5.087 4.527 -0.000 0.000 0.318 206 F C -0.071 175.756 175.800 0.045 0.000 1.135 206 F CA -0.273 57.753 58.000 0.043 0.000 0.915 206 F CB 1.625 40.641 39.000 0.027 0.000 1.176 206 F HN 0.299 nan 8.300 nan 0.000 0.440 207 G N 2.998 111.471 108.800 -0.545 0.000 2.866 207 G HA2 0.648 4.608 3.960 -0.000 0.000 0.289 207 G HA3 0.648 4.608 3.960 -0.000 0.000 0.289 207 G C -1.918 172.645 174.900 -0.560 0.000 1.396 207 G CA -0.796 44.069 45.100 -0.392 0.000 0.848 207 G HN 0.848 nan 8.290 nan 0.000 0.515 208 C N -0.665 118.486 119.300 -0.248 0.000 3.213 208 C HA 0.954 5.414 4.460 -0.000 0.000 0.319 208 C C -1.062 173.909 174.990 -0.032 0.000 1.386 208 C CA -0.733 58.126 59.018 -0.264 0.000 1.494 208 C CB 1.519 29.080 27.740 -0.297 0.000 1.905 208 C HN 0.865 nan 8.230 nan 0.000 0.456 209 W N -1.825 119.332 121.300 -0.239 0.000 3.047 209 W HA 0.579 5.239 4.660 -0.000 0.000 0.341 209 W C 0.165 176.375 176.519 -0.515 0.000 1.225 209 W CA -0.625 56.550 57.345 -0.284 0.000 1.150 209 W CB 0.486 29.810 29.460 -0.227 0.000 1.470 209 W HN 1.565 nan 8.180 nan 0.000 0.578 210 A N -0.203 122.417 122.820 -0.332 0.000 2.860 210 A HA 0.018 4.338 4.320 -0.000 0.000 0.267 210 A C 0.312 177.222 177.584 -1.122 0.000 1.421 210 A CA 1.230 52.728 52.037 -0.899 0.000 0.831 210 A CB -1.988 16.480 19.000 -0.888 0.000 1.041 210 A HN 1.852 nan 8.150 nan 0.000 0.623 211 A N 0.215 122.601 122.820 -0.724 0.000 2.922 211 A HA 0.578 4.897 4.320 -0.000 0.000 0.298 211 A C 0.794 178.217 177.584 -0.269 0.000 1.588 211 A CA 0.184 51.948 52.037 -0.455 0.000 1.288 211 A CB -0.346 18.422 19.000 -0.386 0.000 1.130 211 A HN 0.610 nan 8.150 nan 0.000 0.557 212 H N 0.836 119.862 119.070 -0.073 0.000 2.729 212 H HA 0.081 4.637 4.556 -0.000 0.000 0.263 212 H C 1.075 176.383 175.328 -0.034 0.000 0.961 212 H CA 1.232 57.261 56.048 -0.032 0.000 1.217 212 H CB 0.322 30.068 29.762 -0.028 0.000 1.447 212 H HN 0.663 nan 8.280 nan 0.000 0.496 213 T N -1.823 112.758 114.554 0.043 0.000 2.952 213 T HA 0.256 4.606 4.350 -0.000 0.000 0.286 213 T C -1.891 172.791 174.700 -0.030 0.000 1.024 213 T CA -2.134 59.971 62.100 0.008 0.000 1.029 213 T CB 2.730 71.597 68.868 -0.002 0.000 1.094 213 T HN -0.254 nan 8.240 nan 0.000 0.515 214 P HA -0.131 nan 4.420 nan 0.000 0.215 214 P C 1.910 179.175 177.300 -0.059 0.000 1.153 214 P CA 1.599 64.679 63.100 -0.033 0.000 0.853 214 P CB -0.159 31.531 31.700 -0.016 0.000 0.788 215 S N -0.909 114.758 115.700 -0.055 0.000 2.402 215 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 215 S C 2.028 176.564 174.600 -0.106 0.000 1.021 215 S CA 0.949 59.110 58.200 -0.065 0.000 0.974 215 S CB -1.220 61.951 63.200 -0.048 0.000 0.800 215 S HN 0.216 nan 8.310 nan 0.000 0.484 216 Q N 0.807 120.531 119.800 -0.127 0.000 2.049 216 Q HA 0.113 4.453 4.340 -0.000 0.000 0.198 216 Q C 2.258 178.068 176.000 -0.317 0.000 0.971 216 Q CA 1.491 57.176 55.803 -0.197 0.000 0.833 216 Q CB -0.415 28.205 28.738 -0.196 0.000 0.896 216 Q HN 0.572 nan 8.270 nan 0.000 0.434 217 I N 0.341 120.723 120.570 -0.314 0.000 2.179 217 I HA -0.288 3.881 4.170 -0.000 0.000 0.242 217 I C 2.218 178.096 176.117 -0.398 0.000 1.088 217 I CA 1.235 62.249 61.300 -0.476 0.000 1.357 217 I CB -0.343 37.528 38.000 -0.216 0.000 1.051 217 I HN 0.202 nan 8.210 nan 0.000 0.409 218 T N 0.384 114.809 114.554 -0.215 0.000 2.788 218 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 218 T C 1.919 176.515 174.700 -0.173 0.000 1.044 218 T CA 1.469 63.479 62.100 -0.150 0.000 1.139 218 T CB -0.180 68.654 68.868 -0.057 0.000 0.867 218 T HN 0.315 nan 8.240 nan 0.000 0.454 219 K N 1.079 121.373 120.400 -0.177 0.000 2.026 219 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 219 K C 2.518 179.006 176.600 -0.187 0.000 1.048 219 K CA 1.310 57.507 56.287 -0.150 0.000 0.929 219 K CB -0.356 32.062 32.500 -0.136 0.000 0.713 219 K HN 0.261 nan 8.250 nan 0.000 0.439 220 A N 1.420 124.049 122.820 -0.318 0.000 1.883 220 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 220 A C 2.167 179.617 177.584 -0.224 0.000 1.186 220 A CA 1.602 53.436 52.037 -0.338 0.000 0.624 220 A CB -0.710 17.816 19.000 -0.789 0.000 0.822 220 A HN 0.345 nan 8.150 nan 0.000 0.444 221 L N -0.683 120.353 121.223 -0.311 0.000 2.017 221 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 221 L C 2.182 178.826 176.870 -0.376 0.000 1.073 221 L CA 1.474 56.092 54.840 -0.369 0.000 0.745 221 L CB -0.710 40.977 42.059 -0.620 0.000 0.894 221 L HN 0.271 nan 8.230 nan 0.000 0.432 222 D N 0.229 120.492 120.400 -0.229 0.000 2.117 222 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 222 D C 2.331 178.643 176.300 0.020 0.000 0.987 222 D CA 1.205 55.211 54.000 0.010 0.000 0.829 222 D CB -0.177 40.645 40.800 0.036 0.000 0.961 222 D HN 0.247 nan 8.370 nan 0.000 0.460 223 L N -0.386 120.829 121.223 -0.013 0.000 2.362 223 L HA 0.020 4.360 4.340 -0.000 0.000 0.219 223 L C 1.365 178.263 176.870 0.046 0.000 1.134 223 L CA 0.660 55.512 54.840 0.019 0.000 0.807 223 L CB -0.393 41.689 42.059 0.038 0.000 0.927 223 L HN 0.167 nan 8.230 nan 0.000 0.447 224 G N 0.798 109.622 108.800 0.041 0.000 2.225 224 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 224 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 224 G C 0.330 175.296 174.900 0.109 0.000 1.060 224 G CA 0.265 45.407 45.100 0.070 0.000 0.833 224 G HN 0.285 nan 8.290 nan 0.000 0.498 225 V N -2.393 117.602 119.914 0.135 0.000 3.237 225 V HA 0.487 4.607 4.120 -0.000 0.000 0.305 225 V C 1.850 178.036 176.094 0.153 0.000 1.096 225 V CA 0.837 63.254 62.300 0.196 0.000 1.130 225 V CB 1.140 33.068 31.823 0.174 0.000 1.048 225 V HN 0.372 nan 8.190 nan 0.000 0.484 226 K N 1.546 122.029 120.400 0.138 0.000 2.057 226 K HA 0.046 4.365 4.320 -0.000 0.000 0.207 226 K C 0.348 176.990 176.600 0.069 0.000 1.049 226 K CA 1.856 58.201 56.287 0.095 0.000 0.931 226 K CB 0.170 32.720 32.500 0.084 0.000 0.714 226 K HN 0.717 nan 8.250 nan 0.000 0.440 227 V N -0.192 119.763 119.914 0.069 0.000 3.177 227 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 227 V C -2.109 174.044 176.094 0.099 0.000 1.465 227 V CA -0.951 61.361 62.300 0.020 0.000 1.020 227 V CB 1.646 33.456 31.823 -0.021 0.000 1.152 227 V HN 0.245 nan 8.190 nan 0.000 0.448 228 F N 1.900 121.832 119.950 -0.031 0.000 2.601 228 F HA 0.891 5.418 4.527 -0.000 0.000 0.309 228 F C -0.208 175.585 175.800 -0.012 0.000 1.089 228 F CA -0.296 57.674 58.000 -0.050 0.000 0.940 228 F CB 1.587 40.533 39.000 -0.091 0.000 1.273 228 F HN 0.625 nan 8.300 nan 0.000 0.450 229 T N -0.423 114.226 114.554 0.159 0.000 2.882 229 T HA 0.640 4.990 4.350 -0.000 0.000 0.287 229 T C -0.495 174.320 174.700 0.193 0.000 0.992 229 T CA -0.474 61.697 62.100 0.119 0.000 1.076 229 T CB 1.605 70.543 68.868 0.117 0.000 0.961 229 T HN 1.015 nan 8.240 nan 0.000 0.490 230 T N 0.593 115.292 114.554 0.242 0.000 2.956 230 T HA 0.333 4.683 4.350 -0.000 0.000 0.312 230 T C -0.297 174.615 174.700 0.352 0.000 1.151 230 T CA -0.677 61.627 62.100 0.339 0.000 1.024 230 T CB 1.661 70.752 68.868 0.372 0.000 1.140 230 T HN 0.565 nan 8.240 nan 0.000 0.473 231 D N 2.426 123.063 120.400 0.394 0.000 2.355 231 D HA 0.140 4.780 4.640 -0.000 0.000 0.218 231 D C 0.644 176.958 176.300 0.023 0.000 1.004 231 D CA 0.513 54.558 54.000 0.075 0.000 0.880 231 D CB 0.364 40.975 40.800 -0.314 0.000 0.911 231 D HN 0.393 nan 8.370 nan 0.000 0.528 232 R N 0.823 121.377 120.500 0.090 0.000 2.748 232 R HA 0.167 4.507 4.340 -0.000 0.000 0.283 232 R C -1.823 174.522 176.300 0.075 0.000 1.507 232 R CA -1.156 54.963 56.100 0.031 0.000 1.666 232 R CB 1.425 31.742 30.300 0.029 0.000 1.237 232 R HN -0.004 nan 8.270 nan 0.000 0.633 233 P HA -0.158 nan 4.420 nan 0.000 0.216 233 P C 0.965 178.320 177.300 0.092 0.000 1.150 233 P CA 1.416 64.578 63.100 0.103 0.000 0.837 233 P CB 0.316 32.091 31.700 0.125 0.000 0.786 234 T N 0.673 115.269 114.554 0.070 0.000 2.708 234 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 234 T C 1.806 176.540 174.700 0.057 0.000 1.037 234 T CA 1.091 63.229 62.100 0.064 0.000 1.146 234 T CB -0.862 68.028 68.868 0.038 0.000 0.865 234 T HN 0.022 nan 8.240 nan 0.000 0.435 235 L N 1.294 122.545 121.223 0.046 0.000 2.093 235 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 235 L C 2.521 179.443 176.870 0.086 0.000 1.085 235 L CA 1.598 56.468 54.840 0.051 0.000 0.755 235 L CB -0.936 41.144 42.059 0.034 0.000 0.904 235 L HN 0.204 nan 8.230 nan 0.000 0.435 236 A N -0.175 122.720 122.820 0.125 0.000 1.898 236 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 236 A C 2.262 179.942 177.584 0.161 0.000 1.181 236 A CA 1.985 54.144 52.037 0.202 0.000 0.620 236 A CB -0.826 18.342 19.000 0.281 0.000 0.819 236 A HN 0.481 nan 8.150 nan 0.000 0.442 237 I N -0.185 120.452 120.570 0.112 0.000 2.163 237 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 237 I C 2.978 179.148 176.117 0.088 0.000 1.085 237 I CA 1.153 62.508 61.300 0.092 0.000 1.347 237 I CB -0.318 37.731 38.000 0.081 0.000 1.044 237 I HN 0.369 nan 8.210 nan 0.000 0.408 238 A N 0.712 123.580 122.820 0.080 0.000 1.902 238 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 238 A C 2.283 179.913 177.584 0.076 0.000 1.181 238 A CA 1.384 53.462 52.037 0.068 0.000 0.623 238 A CB -0.824 18.209 19.000 0.054 0.000 0.818 238 A HN 0.381 nan 8.150 nan 0.000 0.443 239 L N -1.262 120.012 121.223 0.084 0.000 2.141 239 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 239 L C 2.783 179.724 176.870 0.119 0.000 1.094 239 L CA 1.530 56.423 54.840 0.088 0.000 0.763 239 L CB -0.357 41.743 42.059 0.069 0.000 0.908 239 L HN 0.448 nan 8.230 nan 0.000 0.437 240 R N -0.491 120.086 120.500 0.127 0.000 2.073 240 R HA -0.127 4.212 4.340 -0.000 0.000 0.229 240 R C 2.236 178.621 176.300 0.142 0.000 1.120 240 R CA 1.770 57.955 56.100 0.142 0.000 0.967 240 R CB -0.196 30.185 30.300 0.136 0.000 0.862 240 R HN 0.207 nan 8.270 nan 0.000 0.436 241 T N 0.733 115.351 114.554 0.107 0.000 2.665 241 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 241 T C 1.556 176.307 174.700 0.085 0.000 1.035 241 T CA 1.814 63.965 62.100 0.085 0.000 1.151 241 T CB -0.232 68.676 68.868 0.066 0.000 0.862 241 T HN 0.438 nan 8.240 nan 0.000 0.438 242 E N -0.214 120.038 120.200 0.088 0.000 2.153 242 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 242 E C 2.134 178.786 176.600 0.087 0.000 0.988 242 E CA 0.795 57.239 56.400 0.073 0.000 0.811 242 E CB -0.088 29.652 29.700 0.066 0.000 0.746 242 E HN 0.601 nan 8.360 nan 0.000 0.466 243 H N 0.644 119.734 119.070 0.033 0.000 2.326 243 H HA 0.002 4.558 4.556 -0.000 0.000 0.301 243 H C 0.821 176.167 175.328 0.030 0.000 1.081 243 H CA 0.898 56.965 56.048 0.030 0.000 1.334 243 H CB 0.262 30.048 29.762 0.040 0.000 1.385 243 H HN 0.016 nan 8.280 nan 0.000 0.504 246 E N 0.000 120.160 120.200 -0.066 0.000 2.725 246 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 246 E CA 0.000 56.346 56.400 -0.091 0.000 0.976 246 E CB 0.000 29.619 29.700 -0.136 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440