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 2he5_1_C DATA FIRST_RESID 6 DATA SEQUENCE HCVILNDGNF IPVLGFGTAL PLECPKSKAK ELTKIAIDAG FHHFDSASVY DATA SEQUENCE NTEDHVGEAI RSKIADGTVR REDIFYTSKV WCTSLHPELV RASLERSLQK DATA SEQUENCE LQFDYVDLYL IHYPMALKPG EENFPVDEHG KLIFDRVDLC ATWEAMEKCK DATA SEQUENCE DAGLTKSIGV SNFNYRQLEM ILNKPGLKYK PVCNQVECHP YLNQMKLLDF DATA SEQUENCE CKSKDIVLVA YGVLGTXXXX GWVDQNSPVL LDEPVLGSMA KKYNRTPALI DATA SEQUENCE ALRYQLQRGI VVLNTSLKEE RIKENMQVFE FQLSSEDMKV LDGLNRNMRY DATA SEQUENCE IPAAIFKGHP NWPFLDEY 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.328 175.328 0.001 0.000 0.993 6 H CA 0.000 55.959 56.048 -0.148 0.000 1.023 6 H CB 0.000 29.606 29.762 -0.259 0.000 1.292 7 C N 1.407 120.807 119.300 0.167 0.000 3.082 7 C HA 0.854 5.322 4.460 0.014 0.000 0.384 7 C C 0.411 175.519 174.990 0.196 0.000 1.832 7 C CA -0.683 58.444 59.018 0.180 0.000 1.605 7 C CB 2.577 30.456 27.740 0.233 0.000 2.303 7 C HN 0.612 nan 8.230 nan 0.000 0.473 8 V N 0.261 120.292 119.914 0.196 0.000 3.258 8 V HA 0.657 4.785 4.120 0.014 0.000 0.299 8 V C -2.025 174.002 176.094 -0.111 0.000 1.376 8 V CA -0.505 61.837 62.300 0.070 0.000 1.063 8 V CB 2.035 33.855 31.823 -0.005 0.000 1.103 8 V HN 0.830 nan 8.190 nan 0.000 0.451 9 I N 3.640 123.991 120.570 -0.366 0.000 2.436 9 I HA 0.526 4.704 4.170 0.014 0.000 0.289 9 I C -0.719 175.176 176.117 -0.369 0.000 1.010 9 I CA -0.794 60.057 61.300 -0.747 0.000 1.098 9 I CB 1.429 38.636 38.000 -1.322 0.000 1.266 9 I HN 0.691 nan 8.210 nan 0.000 0.434 10 L N 6.057 127.121 121.223 -0.264 0.000 2.452 10 L HA 0.171 4.520 4.340 0.014 0.000 0.267 10 L C 1.241 178.046 176.870 -0.107 0.000 1.188 10 L CA -0.406 54.362 54.840 -0.120 0.000 0.821 10 L CB 0.295 42.339 42.059 -0.026 0.000 1.102 10 L HN 0.711 nan 8.230 nan 0.000 0.470 11 N N 0.244 118.911 118.700 -0.055 0.000 2.696 11 N HA -0.186 4.562 4.740 0.014 0.000 0.196 11 N C 0.403 175.918 175.510 0.008 0.000 1.220 11 N CA 0.795 53.827 53.050 -0.030 0.000 0.940 11 N CB -0.417 38.062 38.487 -0.012 0.000 0.999 11 N HN 0.693 nan 8.380 nan 0.000 0.447 12 D N -2.497 117.907 120.400 0.005 0.000 2.538 12 D HA 0.194 4.842 4.640 0.014 0.000 0.231 12 D C 1.121 177.429 176.300 0.013 0.000 1.229 12 D CA -0.097 53.924 54.000 0.036 0.000 0.828 12 D CB -0.381 40.438 40.800 0.032 0.000 1.035 12 D HN 0.216 nan 8.370 nan 0.000 0.495 13 G N 0.508 109.291 108.800 -0.028 0.000 2.234 13 G HA2 -0.298 3.670 3.960 0.014 0.000 0.260 13 G HA3 -0.298 3.670 3.960 0.014 0.000 0.260 13 G C 0.292 175.187 174.900 -0.008 0.000 0.987 13 G CA 0.043 45.129 45.100 -0.023 0.000 0.625 13 G HN 0.449 nan 8.290 nan 0.000 0.532 14 N N -0.165 118.535 118.700 0.001 0.000 2.445 14 N HA 0.635 5.383 4.740 0.014 0.000 0.264 14 N C -0.571 174.949 175.510 0.016 0.000 1.227 14 N CA 0.177 53.295 53.050 0.113 0.000 0.963 14 N CB 0.515 39.091 38.487 0.148 0.000 1.188 14 N HN 0.069 nan 8.380 nan 0.000 0.491 15 F N 0.513 120.525 119.950 0.105 0.000 2.492 15 F HA 0.570 5.105 4.527 0.014 0.000 0.327 15 F C 0.492 176.316 175.800 0.039 0.000 1.079 15 F CA -0.741 57.295 58.000 0.059 0.000 0.967 15 F CB 1.439 40.461 39.000 0.037 0.000 1.169 15 F HN 0.159 nan 8.300 nan 0.000 0.472 16 I N 3.477 124.057 120.570 0.016 0.000 2.647 16 I HA 0.491 4.670 4.170 0.014 0.000 0.295 16 I C -2.809 173.167 176.117 -0.235 0.000 1.078 16 I CA -2.737 58.300 61.300 -0.438 0.000 1.048 16 I CB 2.799 40.356 38.000 -0.737 0.000 1.239 16 I HN 0.264 nan 8.210 nan 0.000 0.421 17 P HA 0.058 nan 4.420 nan 0.000 0.276 17 P C 0.864 178.243 177.300 0.132 0.000 1.243 17 P CA -0.350 62.773 63.100 0.039 0.000 0.768 17 P CB 0.941 32.739 31.700 0.164 0.000 0.856 18 V N 2.040 122.065 119.914 0.184 0.000 2.867 18 V HA -0.076 4.052 4.120 0.014 0.000 0.260 18 V C 0.696 176.906 176.094 0.193 0.000 1.099 18 V CA 1.303 63.707 62.300 0.174 0.000 1.122 18 V CB -0.909 31.024 31.823 0.183 0.000 0.708 18 V HN 0.294 nan 8.190 nan 0.000 0.490 19 L N 1.711 123.098 121.223 0.273 0.000 2.325 19 L HA 0.916 5.264 4.340 0.014 0.000 0.281 19 L C 0.083 177.107 176.870 0.256 0.000 1.004 19 L CA 0.011 54.983 54.840 0.220 0.000 0.823 19 L CB 1.042 43.221 42.059 0.200 0.000 1.236 19 L HN 0.200 nan 8.230 nan 0.000 0.415 20 G N 3.451 112.262 108.800 0.018 0.000 2.542 20 G HA2 0.446 4.414 3.960 0.014 0.000 0.311 20 G HA3 0.446 4.414 3.960 0.014 0.000 0.311 20 G C -1.812 172.938 174.900 -0.250 0.000 1.298 20 G CA -0.479 44.385 45.100 -0.393 0.000 0.973 20 G HN 0.436 nan 8.290 nan 0.000 0.487 21 F N 2.681 122.309 119.950 -0.536 0.000 2.391 21 F HA 0.603 5.139 4.527 0.014 0.000 0.359 21 F C 0.808 176.360 175.800 -0.414 0.000 1.122 21 F CA -0.517 57.064 58.000 -0.698 0.000 1.120 21 F CB 1.109 39.356 39.000 -1.256 0.000 1.142 21 F HN 0.579 nan 8.300 nan 0.000 0.483 22 G N 2.468 110.867 108.800 -0.667 0.000 2.539 22 G HA2 0.379 4.347 3.960 0.014 0.000 0.258 22 G HA3 0.379 4.347 3.960 0.014 0.000 0.258 22 G C 0.268 174.938 174.900 -0.382 0.000 1.202 22 G CA -0.033 44.831 45.100 -0.392 0.000 0.851 22 G HN 0.757 nan 8.290 nan 0.000 0.556 23 T N -2.440 112.044 114.554 -0.116 0.000 3.252 23 T HA 0.567 4.925 4.350 0.014 0.000 0.286 23 T C 0.674 175.281 174.700 -0.155 0.000 1.013 23 T CA 0.326 62.423 62.100 -0.005 0.000 0.914 23 T CB 0.297 69.316 68.868 0.252 0.000 1.131 23 T HN 0.829 nan 8.240 nan 0.000 0.529 24 A N 1.745 124.273 122.820 -0.486 0.000 2.409 24 A HA 0.715 5.043 4.320 0.014 0.000 0.262 24 A C -0.070 177.317 177.584 -0.328 0.000 1.113 24 A CA -0.492 51.122 52.037 -0.705 0.000 0.790 24 A CB 0.189 18.532 19.000 -1.095 0.000 1.046 24 A HN 0.633 nan 8.150 nan 0.000 0.496 25 L N 3.026 124.129 121.223 -0.199 0.000 2.334 25 L HA 0.435 4.783 4.340 0.014 0.000 0.272 25 L C -1.960 174.853 176.870 -0.096 0.000 1.020 25 L CA -2.070 52.703 54.840 -0.113 0.000 0.812 25 L CB 1.579 43.605 42.059 -0.055 0.000 1.264 25 L HN 0.500 nan 8.230 nan 0.000 0.439 26 P HA -0.023 nan 4.420 nan 0.000 0.268 26 P C 0.513 177.785 177.300 -0.046 0.000 1.208 26 P CA -0.415 62.649 63.100 -0.061 0.000 0.777 26 P CB 0.596 32.266 31.700 -0.051 0.000 0.875 27 L N 1.978 123.176 121.223 -0.042 0.000 2.081 27 L HA -0.242 4.106 4.340 0.014 0.000 0.212 27 L C 1.681 178.534 176.870 -0.028 0.000 1.080 27 L CA 2.065 56.883 54.840 -0.036 0.000 0.754 27 L CB -0.825 41.210 42.059 -0.041 0.000 0.893 27 L HN 0.384 nan 8.230 nan 0.000 0.433 28 E N -1.029 119.155 120.200 -0.027 0.000 1.998 28 E HA -0.086 4.273 4.350 0.014 0.000 0.195 28 E C 1.075 177.662 176.600 -0.022 0.000 0.994 28 E CA 0.883 57.270 56.400 -0.021 0.000 0.835 28 E CB -1.054 28.635 29.700 -0.019 0.000 0.786 28 E HN 0.352 nan 8.360 nan 0.000 0.467 29 C N 3.297 122.581 119.300 -0.026 0.000 1.991 29 C HA -0.079 4.389 4.460 0.014 0.000 0.400 29 C C -2.081 172.889 174.990 -0.034 0.000 1.514 29 C CA -0.910 58.090 59.018 -0.030 0.000 1.508 29 C CB -0.916 26.804 27.740 -0.033 0.000 2.658 29 C HN 0.279 nan 8.230 nan 0.000 0.561 30 P HA 0.136 nan 4.420 nan 0.000 0.276 30 P C 0.618 177.854 177.300 -0.106 0.000 1.230 30 P CA -0.120 62.946 63.100 -0.057 0.000 0.776 30 P CB 0.536 32.201 31.700 -0.058 0.000 0.888 31 K N 1.694 122.040 120.400 -0.091 0.000 2.189 31 K HA -0.186 4.142 4.320 0.014 0.000 0.207 31 K C 1.843 178.095 176.600 -0.580 0.000 1.046 31 K CA 2.204 58.412 56.287 -0.132 0.000 0.928 31 K CB -1.114 31.447 32.500 0.102 0.000 0.720 31 K HN 0.627 nan 8.250 nan 0.000 0.458 32 S N 1.093 116.382 115.700 -0.685 0.000 2.400 32 S HA -0.144 4.334 4.470 0.014 0.000 0.232 32 S C 1.931 176.325 174.600 -0.344 0.000 1.025 32 S CA 0.970 58.723 58.200 -0.745 0.000 0.993 32 S CB -0.097 62.930 63.200 -0.289 0.000 0.808 32 S HN 0.081 nan 8.310 nan 0.000 0.478 33 K N 2.098 122.380 120.400 -0.197 0.000 2.113 33 K HA -0.001 4.328 4.320 0.014 0.000 0.208 33 K C 2.303 178.879 176.600 -0.039 0.000 1.047 33 K CA 1.508 57.744 56.287 -0.084 0.000 0.928 33 K CB -1.244 31.225 32.500 -0.053 0.000 0.716 33 K HN 0.502 nan 8.250 nan 0.000 0.446 34 A N 1.386 124.177 122.820 -0.048 0.000 1.873 34 A HA -0.256 4.072 4.320 0.014 0.000 0.218 34 A C 2.223 179.865 177.584 0.097 0.000 1.193 34 A CA 2.315 54.389 52.037 0.062 0.000 0.629 34 A CB -0.589 18.472 19.000 0.101 0.000 0.826 34 A HN 0.444 nan 8.150 nan 0.000 0.447 35 K N -0.344 120.093 120.400 0.062 0.000 2.059 35 K HA -0.275 4.053 4.320 0.014 0.000 0.212 35 K C 2.127 178.763 176.600 0.059 0.000 1.050 35 K CA 2.072 58.412 56.287 0.088 0.000 0.927 35 K CB -0.230 32.331 32.500 0.101 0.000 0.714 35 K HN 0.670 nan 8.250 nan 0.000 0.447 36 E N 0.466 120.685 120.200 0.032 0.000 2.031 36 E HA -0.199 4.159 4.350 0.014 0.000 0.193 36 E C 2.140 178.756 176.600 0.026 0.000 0.994 36 E CA 1.374 57.789 56.400 0.024 0.000 0.800 36 E CB -0.117 29.590 29.700 0.011 0.000 0.752 36 E HN 0.345 nan 8.360 nan 0.000 0.447 37 L N 0.607 121.857 121.223 0.045 0.000 2.127 37 L HA -0.188 4.160 4.340 0.014 0.000 0.211 37 L C 2.596 179.435 176.870 -0.052 0.000 1.089 37 L CA 1.421 56.283 54.840 0.037 0.000 0.757 37 L CB -0.522 41.642 42.059 0.174 0.000 0.899 37 L HN 0.256 nan 8.230 nan 0.000 0.434 38 T N -0.455 114.147 114.554 0.081 0.000 2.643 38 T HA -0.183 4.175 4.350 0.014 0.000 0.264 38 T C 1.875 176.632 174.700 0.094 0.000 1.045 38 T CA 1.215 63.419 62.100 0.174 0.000 1.155 38 T CB -0.103 68.874 68.868 0.180 0.000 0.863 38 T HN 0.271 nan 8.240 nan 0.000 0.420 39 K N 0.753 121.182 120.400 0.049 0.000 2.015 39 K HA -0.139 4.189 4.320 0.014 0.000 0.216 39 K C 2.261 178.875 176.600 0.023 0.000 1.052 39 K CA 1.556 57.866 56.287 0.038 0.000 0.937 39 K CB -0.574 31.942 32.500 0.027 0.000 0.719 39 K HN 0.230 nan 8.250 nan 0.000 0.446 40 I N 1.259 121.818 120.570 -0.018 0.000 2.113 40 I HA -0.348 3.830 4.170 0.014 0.000 0.242 40 I C 2.597 178.684 176.117 -0.050 0.000 1.057 40 I CA 1.957 63.236 61.300 -0.036 0.000 1.314 40 I CB -1.677 36.284 38.000 -0.064 0.000 1.022 40 I HN 0.215 nan 8.210 nan 0.000 0.408 41 A N 1.022 123.718 122.820 -0.206 0.000 1.908 41 A HA -0.183 4.145 4.320 0.014 0.000 0.218 41 A C 2.412 180.097 177.584 0.169 0.000 1.181 41 A CA 1.666 53.587 52.037 -0.194 0.000 0.627 41 A CB -0.831 17.524 19.000 -1.075 0.000 0.818 41 A HN 0.434 nan 8.150 nan 0.000 0.445 42 I N -0.081 120.613 120.570 0.207 0.000 2.208 42 I HA -0.238 3.940 4.170 0.014 0.000 0.245 42 I C 1.415 177.592 176.117 0.101 0.000 1.097 42 I CA 1.569 63.004 61.300 0.224 0.000 1.363 42 I CB -0.450 37.669 38.000 0.197 0.000 1.051 42 I HN 0.287 nan 8.210 nan 0.000 0.413 43 D N 0.814 121.261 120.400 0.077 0.000 2.371 43 D HA -0.009 4.639 4.640 0.014 0.000 0.221 43 D C 1.806 178.132 176.300 0.044 0.000 0.986 43 D CA 0.826 54.858 54.000 0.052 0.000 0.899 43 D CB 0.264 41.089 40.800 0.042 0.000 0.902 43 D HN 0.344 nan 8.370 nan 0.000 0.530 44 A N -0.433 122.424 122.820 0.062 0.000 2.308 44 A HA 0.466 4.794 4.320 0.014 0.000 0.217 44 A C 1.717 179.266 177.584 -0.059 0.000 1.216 44 A CA 0.861 52.926 52.037 0.047 0.000 0.864 44 A CB 0.362 19.451 19.000 0.147 0.000 0.902 44 A HN 0.210 nan 8.150 nan 0.000 0.499 45 G N -1.772 106.973 108.800 -0.092 0.000 2.184 45 G HA2 -0.198 3.770 3.960 0.014 0.000 0.206 45 G HA3 -0.198 3.770 3.960 0.014 0.000 0.206 45 G C -0.013 174.580 174.900 -0.511 0.000 0.995 45 G CA -0.229 44.725 45.100 -0.243 0.000 0.651 45 G HN 0.275 nan 8.290 nan 0.000 0.511 46 F N 1.890 121.671 119.950 -0.281 0.000 2.504 46 F HA 0.467 5.003 4.527 0.014 0.000 0.369 46 F C 1.658 177.323 175.800 -0.225 0.000 1.082 46 F CA 0.309 58.154 58.000 -0.258 0.000 1.216 46 F CB 0.673 39.473 39.000 -0.333 0.000 1.108 46 F HN 0.106 nan 8.300 nan 0.000 0.554 47 H N 1.042 120.373 119.070 0.435 0.000 3.046 47 H HA 0.051 4.615 4.556 0.014 0.000 0.262 47 H C -0.223 175.509 175.328 0.673 0.000 1.044 47 H CA 0.081 56.445 56.048 0.527 0.000 1.209 47 H CB 0.216 30.168 29.762 0.317 0.000 1.507 47 H HN 0.602 nan 8.280 nan 0.000 0.507 48 H N 0.041 119.393 119.070 0.469 0.000 2.581 48 H HA 0.285 4.849 4.556 0.014 0.000 0.308 48 H C -1.257 174.216 175.328 0.241 0.000 1.040 48 H CA -0.601 55.709 56.048 0.437 0.000 1.231 48 H CB 0.258 30.164 29.762 0.240 0.000 1.396 48 H HN -0.166 nan 8.280 nan 0.000 0.467 49 F N 3.636 123.979 119.950 0.656 0.000 2.449 49 F HA 0.163 4.698 4.527 0.013 0.000 0.342 49 F C 0.135 176.091 175.800 0.259 0.000 1.127 49 F CA -0.954 57.291 58.000 0.409 0.000 0.975 49 F CB 1.473 40.733 39.000 0.433 0.000 1.146 49 F HN 0.547 nan 8.300 nan 0.000 0.444 50 D N 2.441 122.970 120.400 0.214 0.000 2.280 50 D HA 0.391 5.039 4.640 0.014 0.000 0.236 50 D C -0.837 175.541 176.300 0.130 0.000 1.082 50 D CA 0.354 54.419 54.000 0.109 0.000 0.834 50 D CB 1.728 42.547 40.800 0.032 0.000 1.100 50 D HN 0.537 nan 8.370 nan 0.000 0.486 51 S N 1.777 117.507 115.700 0.051 0.000 2.720 51 S HA 0.884 5.362 4.470 0.014 0.000 0.287 51 S C -1.689 172.876 174.600 -0.058 0.000 1.168 51 S CA -0.411 57.928 58.200 0.231 0.000 0.832 51 S CB 1.599 64.965 63.200 0.278 0.000 1.166 51 S HN 0.650 nan 8.310 nan 0.000 0.493 52 A N 0.526 123.157 122.820 -0.314 0.000 2.606 52 A HA 0.649 4.977 4.320 0.014 0.000 0.293 52 A C 0.698 178.093 177.584 -0.315 0.000 1.082 52 A CA 0.139 51.815 52.037 -0.603 0.000 0.685 52 A CB 0.859 19.040 19.000 -1.365 0.000 1.284 52 A HN 1.386 nan 8.150 nan 0.000 0.408 53 S N 0.270 115.890 115.700 -0.132 0.000 2.423 53 S HA -0.112 4.366 4.470 0.014 0.000 0.231 53 S C 1.615 176.151 174.600 -0.107 0.000 1.014 53 S CA 1.732 59.913 58.200 -0.032 0.000 0.965 53 S CB -0.385 62.857 63.200 0.069 0.000 0.785 53 S HN 1.450 nan 8.310 nan 0.000 0.495 54 V N 0.753 120.502 119.914 -0.274 0.000 2.548 54 V HA -0.072 4.057 4.120 0.014 0.000 0.249 54 V C 1.983 178.023 176.094 -0.091 0.000 1.055 54 V CA 1.366 63.422 62.300 -0.406 0.000 1.065 54 V CB -0.911 30.278 31.823 -1.057 0.000 0.681 54 V HN 0.554 nan 8.190 nan 0.000 0.462 55 Y N 1.033 121.306 120.300 -0.044 0.000 2.256 55 Y HA -0.055 4.503 4.550 0.014 0.000 0.288 55 Y C 1.718 177.629 175.900 0.019 0.000 1.155 55 Y CA 0.384 58.484 58.100 0.001 0.000 1.203 55 Y CB -0.955 37.526 38.460 0.034 0.000 0.980 55 Y HN 0.442 nan 8.280 nan 0.000 0.530 56 N N -0.554 118.247 118.700 0.169 0.000 2.754 56 N HA -0.164 4.585 4.740 0.014 0.000 0.248 56 N C 0.584 176.195 175.510 0.168 0.000 1.093 56 N CA 1.281 54.405 53.050 0.124 0.000 0.699 56 N CB -1.743 36.801 38.487 0.095 0.000 1.016 56 N HN 0.623 nan 8.380 nan 0.000 0.552 57 T N -4.710 109.969 114.554 0.210 0.000 3.040 57 T HA 0.187 4.545 4.350 0.014 0.000 0.266 57 T C 1.283 176.102 174.700 0.199 0.000 1.005 57 T CA -0.100 62.145 62.100 0.242 0.000 0.906 57 T CB 0.791 69.794 68.868 0.226 0.000 1.082 57 T HN 0.149 nan 8.240 nan 0.000 0.531 58 E N 2.780 123.064 120.200 0.139 0.000 2.026 58 E HA -0.260 4.098 4.350 0.014 0.000 0.206 58 E C 2.009 178.561 176.600 -0.081 0.000 1.028 58 E CA 1.885 58.318 56.400 0.055 0.000 0.845 58 E CB -0.307 29.405 29.700 0.020 0.000 0.772 58 E HN 0.746 nan 8.360 nan 0.000 0.462 59 D N 0.531 120.845 120.400 -0.143 0.000 2.244 59 D HA -0.264 4.385 4.640 0.014 0.000 0.197 59 D C 1.610 177.743 176.300 -0.278 0.000 1.006 59 D CA 1.636 55.485 54.000 -0.252 0.000 0.888 59 D CB -0.508 40.113 40.800 -0.298 0.000 0.912 59 D HN 0.383 nan 8.370 nan 0.000 0.452 60 H N 0.024 119.077 119.070 -0.028 0.000 2.370 60 H HA 0.088 4.653 4.556 0.014 0.000 0.304 60 H C 2.610 177.932 175.328 -0.010 0.000 1.055 60 H CA 0.925 56.968 56.048 -0.008 0.000 1.373 60 H CB -0.117 29.660 29.762 0.024 0.000 1.423 60 H HN 0.082 nan 8.280 nan 0.000 0.533 61 V N 0.824 120.821 119.914 0.138 0.000 2.568 61 V HA -0.178 3.950 4.120 0.014 0.000 0.253 61 V C 2.602 178.662 176.094 -0.057 0.000 1.072 61 V CA 1.746 64.108 62.300 0.103 0.000 1.084 61 V CB -1.037 30.922 31.823 0.227 0.000 0.676 61 V HN 0.501 nan 8.190 nan 0.000 0.469 62 G N -0.798 107.887 108.800 -0.192 0.000 2.394 62 G HA2 -0.212 3.756 3.960 0.014 0.000 0.215 62 G HA3 -0.212 3.756 3.960 0.014 0.000 0.215 62 G C 1.497 176.328 174.900 -0.115 0.000 1.165 62 G CA 0.733 45.611 45.100 -0.370 0.000 0.784 62 G HN 0.542 nan 8.290 nan 0.000 0.535 63 E N 0.447 120.600 120.200 -0.077 0.000 2.031 63 E HA -0.078 4.280 4.350 0.014 0.000 0.193 63 E C 2.823 179.429 176.600 0.010 0.000 0.994 63 E CA 1.046 57.435 56.400 -0.019 0.000 0.800 63 E CB -0.236 29.462 29.700 -0.002 0.000 0.752 63 E HN 0.296 nan 8.360 nan 0.000 0.447 64 A N 1.354 124.184 122.820 0.017 0.000 1.859 64 A HA -0.240 4.088 4.320 0.014 0.000 0.217 64 A C 2.216 179.790 177.584 -0.017 0.000 1.198 64 A CA 1.878 53.921 52.037 0.010 0.000 0.629 64 A CB -0.933 18.078 19.000 0.018 0.000 0.830 64 A HN 0.375 nan 8.150 nan 0.000 0.446 65 I N -1.088 119.456 120.570 -0.044 0.000 2.151 65 I HA -0.342 3.836 4.170 0.014 0.000 0.243 65 I C 2.841 178.956 176.117 -0.002 0.000 1.080 65 I CA 1.918 63.187 61.300 -0.051 0.000 1.339 65 I CB -0.484 37.535 38.000 0.031 0.000 1.039 65 I HN 0.336 nan 8.210 nan 0.000 0.409 66 R N 0.272 120.803 120.500 0.052 0.000 2.096 66 R HA -0.203 4.145 4.340 0.014 0.000 0.240 66 R C 2.596 178.901 176.300 0.007 0.000 1.139 66 R CA 1.895 58.015 56.100 0.033 0.000 0.952 66 R CB -0.525 29.811 30.300 0.060 0.000 0.854 66 R HN 0.337 nan 8.270 nan 0.000 0.436 67 S N 0.673 116.380 115.700 0.011 0.000 2.365 67 S HA -0.154 4.324 4.470 0.014 0.000 0.225 67 S C 1.694 176.298 174.600 0.007 0.000 1.039 67 S CA 1.337 59.543 58.200 0.009 0.000 1.033 67 S CB -0.004 63.204 63.200 0.014 0.000 0.887 67 S HN 0.130 nan 8.310 nan 0.000 0.447 68 K N 0.815 121.218 120.400 0.005 0.000 2.504 68 K HA 0.153 4.481 4.320 0.014 0.000 0.195 68 K C 1.770 178.374 176.600 0.006 0.000 1.036 68 K CA 0.250 56.545 56.287 0.012 0.000 0.984 68 K CB -0.261 32.252 32.500 0.021 0.000 0.788 68 K HN 0.482 nan 8.250 nan 0.000 0.488 69 I N 0.115 120.680 120.570 -0.008 0.000 2.480 69 I HA -0.093 4.085 4.170 0.014 0.000 0.251 69 I C 2.225 178.335 176.117 -0.012 0.000 1.124 69 I CA 0.614 61.902 61.300 -0.020 0.000 1.444 69 I CB -0.962 37.010 38.000 -0.047 0.000 1.098 69 I HN -0.051 nan 8.210 nan 0.000 0.428 70 A N 2.085 124.901 122.820 -0.007 0.000 1.845 70 A HA -0.238 4.090 4.320 0.014 0.000 0.215 70 A C 1.622 179.206 177.584 0.000 0.000 1.195 70 A CA 2.113 54.147 52.037 -0.004 0.000 0.616 70 A CB -1.066 17.934 19.000 -0.000 0.000 0.832 70 A HN 0.538 nan 8.150 nan 0.000 0.443 71 D N -1.197 119.206 120.400 0.005 0.000 2.348 71 D HA 0.298 4.946 4.640 0.014 0.000 0.248 71 D C 1.040 177.345 176.300 0.009 0.000 1.142 71 D CA 0.761 54.765 54.000 0.008 0.000 0.904 71 D CB -1.046 39.761 40.800 0.011 0.000 0.901 71 D HN 0.725 nan 8.370 nan 0.000 0.523 72 G N -0.320 108.483 108.800 0.006 0.000 2.296 72 G HA2 -0.396 3.572 3.960 0.014 0.000 0.282 72 G HA3 -0.396 3.572 3.960 0.014 0.000 0.282 72 G C 1.083 175.994 174.900 0.018 0.000 1.014 72 G CA 0.957 46.062 45.100 0.008 0.000 0.812 72 G HN 0.396 nan 8.290 nan 0.000 0.508 73 T N -1.310 113.259 114.554 0.026 0.000 2.915 73 T HA 0.264 4.622 4.350 0.014 0.000 0.269 73 T C 1.134 175.871 174.700 0.062 0.000 1.071 73 T CA 1.581 63.706 62.100 0.042 0.000 1.132 73 T CB -0.025 68.871 68.868 0.046 0.000 0.878 73 T HN 1.511 nan 8.240 nan 0.000 0.479 74 V N -1.633 118.314 119.914 0.054 0.000 3.204 74 V HA 0.629 4.757 4.120 0.014 0.000 0.298 74 V C -1.532 174.579 176.094 0.029 0.000 1.328 74 V CA -1.793 60.550 62.300 0.071 0.000 1.035 74 V CB 2.312 34.213 31.823 0.131 0.000 1.095 74 V HN -0.009 nan 8.190 nan 0.000 0.442 75 R N 0.795 121.307 120.500 0.020 0.000 2.540 75 R HA 0.591 4.940 4.340 0.014 0.000 0.287 75 R C 0.894 177.181 176.300 -0.021 0.000 0.980 75 R CA -0.825 55.270 56.100 -0.009 0.000 0.966 75 R CB 1.647 31.939 30.300 -0.013 0.000 1.106 75 R HN 0.877 nan 8.270 nan 0.000 0.480 76 R N 2.020 122.482 120.500 -0.063 0.000 2.117 76 R HA -0.176 4.173 4.340 0.014 0.000 0.243 76 R C 1.183 177.465 176.300 -0.030 0.000 1.143 76 R CA 2.007 58.035 56.100 -0.119 0.000 0.968 76 R CB 0.005 30.203 30.300 -0.169 0.000 0.863 76 R HN 0.690 nan 8.270 nan 0.000 0.444 77 E N -0.286 119.924 120.200 0.017 0.000 2.494 77 E HA -0.071 4.287 4.350 0.014 0.000 0.193 77 E C -0.153 176.479 176.600 0.054 0.000 1.074 77 E CA 0.442 56.878 56.400 0.060 0.000 0.867 77 E CB 0.160 29.881 29.700 0.035 0.000 0.924 77 E HN 0.445 nan 8.360 nan 0.000 0.502 78 D N 0.463 120.889 120.400 0.044 0.000 2.433 78 D HA 0.159 4.807 4.640 0.014 0.000 0.211 78 D C 0.089 176.480 176.300 0.152 0.000 1.114 78 D CA -0.132 53.881 54.000 0.021 0.000 0.837 78 D CB 0.880 41.651 40.800 -0.048 0.000 0.984 78 D HN 0.120 nan 8.370 nan 0.000 0.505 79 I N 1.193 121.880 120.570 0.196 0.000 2.389 79 I HA 0.254 4.432 4.170 0.014 0.000 0.288 79 I C -0.588 175.739 176.117 0.350 0.000 0.999 79 I CA -0.954 60.538 61.300 0.321 0.000 1.129 79 I CB 1.094 39.209 38.000 0.191 0.000 1.288 79 I HN -0.211 nan 8.210 nan 0.000 0.444 80 F N 8.320 128.467 119.950 0.328 0.000 2.334 80 F HA 0.342 4.877 4.527 0.013 0.000 0.367 80 F C -0.832 175.191 175.800 0.371 0.000 1.115 80 F CA -0.608 57.543 58.000 0.252 0.000 1.116 80 F CB 0.549 39.608 39.000 0.099 0.000 1.230 80 F HN 0.372 nan 8.300 nan 0.000 0.484 81 Y N 5.190 125.527 120.300 0.062 0.000 2.328 81 Y HA 0.473 5.031 4.550 0.013 0.000 0.337 81 Y C -0.561 175.380 175.900 0.067 0.000 0.966 81 Y CA -0.548 57.673 58.100 0.201 0.000 1.136 81 Y CB 1.112 39.694 38.460 0.203 0.000 1.170 81 Y HN 0.515 nan 8.280 nan 0.000 0.470 82 T N 4.720 118.998 114.554 -0.460 0.000 2.794 82 T HA 0.457 4.815 4.350 0.014 0.000 0.280 82 T C -0.787 173.644 174.700 -0.448 0.000 0.987 82 T CA -0.614 61.337 62.100 -0.247 0.000 0.993 82 T CB 1.286 70.211 68.868 0.096 0.000 0.939 82 T HN 0.564 nan 8.240 nan 0.000 0.449 83 S N 2.102 117.758 115.700 -0.073 0.000 2.599 83 S HA 0.709 5.188 4.470 0.014 0.000 0.294 83 S C -1.302 173.332 174.600 0.058 0.000 1.094 83 S CA -0.903 57.343 58.200 0.076 0.000 0.931 83 S CB 0.899 64.324 63.200 0.376 0.000 1.093 83 S HN 0.617 nan 8.310 nan 0.000 0.488 84 K N 1.246 121.587 120.400 -0.098 0.000 2.426 84 K HA 0.578 4.906 4.320 0.014 0.000 0.251 84 K C -1.470 175.005 176.600 -0.208 0.000 0.941 84 K CA -0.861 55.228 56.287 -0.330 0.000 0.808 84 K CB 2.161 34.392 32.500 -0.449 0.000 1.265 84 K HN 0.374 nan 8.250 nan 0.000 0.432 85 V N 3.147 122.851 119.914 -0.350 0.000 2.465 85 V HA 0.259 4.387 4.120 0.014 0.000 0.279 85 V C -0.473 175.748 176.094 0.212 0.000 1.045 85 V CA -0.547 61.732 62.300 -0.035 0.000 0.938 85 V CB 0.588 32.340 31.823 -0.119 0.000 0.986 85 V HN 0.742 nan 8.190 nan 0.000 0.467 86 W N 5.905 127.234 121.300 0.048 0.000 2.086 86 W HA 0.169 4.836 4.660 0.012 0.000 0.355 86 W C 1.157 177.700 176.519 0.039 0.000 1.313 86 W CA -0.710 56.671 57.345 0.060 0.000 1.358 86 W CB 1.358 30.841 29.460 0.040 0.000 1.166 86 W HN 0.781 nan 8.180 nan 0.000 0.630 87 C N 0.698 119.429 119.300 -0.949 0.000 2.419 87 C HA -0.194 4.274 4.460 0.014 0.000 0.281 87 C C 2.428 177.203 174.990 -0.359 0.000 1.336 87 C CA 1.614 60.195 59.018 -0.728 0.000 1.770 87 C CB -2.044 25.085 27.740 -1.018 0.000 1.929 87 C HN 0.749 nan 8.230 nan 0.000 0.509 88 T N -2.329 112.071 114.554 -0.257 0.000 3.148 88 T HA 0.043 4.401 4.350 0.014 0.000 0.253 88 T C 0.769 175.535 174.700 0.109 0.000 1.134 88 T CA 0.731 62.842 62.100 0.018 0.000 1.051 88 T CB -0.231 68.726 68.868 0.149 0.000 0.959 88 T HN 0.400 nan 8.240 nan 0.000 0.525 89 S N 0.612 116.369 115.700 0.094 0.000 2.526 89 S HA 0.449 4.927 4.470 0.014 0.000 0.220 89 S C 0.696 175.351 174.600 0.091 0.000 1.159 89 S CA -0.546 57.735 58.200 0.135 0.000 1.196 89 S CB 0.079 63.382 63.200 0.172 0.000 1.225 89 S HN 0.353 nan 8.310 nan 0.000 0.432 90 L N 0.431 121.665 121.223 0.018 0.000 2.554 90 L HA 0.226 4.575 4.340 0.014 0.000 0.225 90 L C 0.419 177.255 176.870 -0.056 0.000 1.104 90 L CA 0.183 55.002 54.840 -0.035 0.000 0.866 90 L CB -0.076 41.918 42.059 -0.109 0.000 1.047 90 L HN 0.437 nan 8.230 nan 0.000 0.468 91 H N 1.213 120.314 119.070 0.050 0.000 2.929 91 H HA 0.035 4.599 4.556 0.013 0.000 0.317 91 H C -1.439 173.922 175.328 0.056 0.000 1.031 91 H CA -1.167 54.911 56.048 0.050 0.000 1.466 91 H CB 1.118 30.907 29.762 0.045 0.000 1.482 91 H HN -0.121 nan 8.280 nan 0.000 0.561 92 P HA -0.312 nan 4.420 nan 0.000 0.219 92 P C 1.512 178.873 177.300 0.103 0.000 1.159 92 P CA 2.017 65.181 63.100 0.107 0.000 0.944 92 P CB 0.248 32.005 31.700 0.095 0.000 0.792 93 E N -0.310 119.953 120.200 0.104 0.000 2.333 93 E HA -0.169 4.189 4.350 0.014 0.000 0.200 93 E C 1.635 178.286 176.600 0.085 0.000 1.010 93 E CA 1.210 57.657 56.400 0.079 0.000 0.841 93 E CB -1.143 28.593 29.700 0.061 0.000 0.757 93 E HN 0.372 nan 8.360 nan 0.000 0.508 94 L N 0.387 121.679 121.223 0.116 0.000 2.693 94 L HA 0.122 4.470 4.340 0.014 0.000 0.235 94 L C 2.066 179.012 176.870 0.126 0.000 1.127 94 L CA -0.100 54.811 54.840 0.117 0.000 0.914 94 L CB 0.312 42.456 42.059 0.143 0.000 1.193 94 L HN -0.088 nan 8.230 nan 0.000 0.502 95 V N 0.152 120.141 119.914 0.125 0.000 2.379 95 V HA -0.196 3.932 4.120 0.014 0.000 0.245 95 V C 2.562 178.750 176.094 0.157 0.000 1.044 95 V CA 1.692 64.084 62.300 0.154 0.000 1.036 95 V CB -0.500 31.402 31.823 0.133 0.000 0.664 95 V HN 0.441 nan 8.190 nan 0.000 0.453 96 R N 0.317 120.871 120.500 0.090 0.000 2.119 96 R HA 0.013 4.361 4.340 0.014 0.000 0.222 96 R C 2.262 178.581 176.300 0.031 0.000 1.088 96 R CA 1.204 57.328 56.100 0.040 0.000 0.984 96 R CB -0.378 29.932 30.300 0.017 0.000 0.884 96 R HN 0.455 nan 8.270 nan 0.000 0.447 97 A N -0.177 122.674 122.820 0.052 0.000 1.972 97 A HA -0.157 4.171 4.320 0.014 0.000 0.219 97 A C 2.094 179.712 177.584 0.058 0.000 1.169 97 A CA 1.824 53.888 52.037 0.046 0.000 0.635 97 A CB -0.656 18.376 19.000 0.054 0.000 0.810 97 A HN 0.432 nan 8.150 nan 0.000 0.446 98 S N -0.789 114.971 115.700 0.099 0.000 2.355 98 S HA -0.116 4.362 4.470 0.014 0.000 0.222 98 S C 1.919 176.589 174.600 0.115 0.000 1.031 98 S CA 1.434 59.718 58.200 0.140 0.000 0.993 98 S CB -0.395 62.938 63.200 0.222 0.000 0.859 98 S HN 0.486 nan 8.310 nan 0.000 0.453 99 L N 1.892 123.145 121.223 0.051 0.000 2.093 99 L HA 0.064 4.412 4.340 0.014 0.000 0.208 99 L C 2.162 178.951 176.870 -0.137 0.000 1.085 99 L CA 1.952 56.671 54.840 -0.201 0.000 0.755 99 L CB -0.834 40.873 42.059 -0.586 0.000 0.904 99 L HN 0.351 nan 8.230 nan 0.000 0.435 100 E N -0.841 119.314 120.200 -0.076 0.000 2.106 100 E HA -0.260 4.098 4.350 0.014 0.000 0.192 100 E C 2.252 178.828 176.600 -0.040 0.000 0.984 100 E CA 0.952 57.319 56.400 -0.055 0.000 0.806 100 E CB -0.087 29.594 29.700 -0.032 0.000 0.750 100 E HN 0.337 nan 8.360 nan 0.000 0.458 101 R N 0.945 121.436 120.500 -0.015 0.000 2.091 101 R HA -0.118 4.230 4.340 0.014 0.000 0.238 101 R C 2.281 178.564 176.300 -0.027 0.000 1.136 101 R CA 1.893 57.988 56.100 -0.007 0.000 0.959 101 R CB -0.313 30.002 30.300 0.024 0.000 0.856 101 R HN -0.045 nan 8.270 nan 0.000 0.437 102 S N 0.518 116.207 115.700 -0.019 0.000 2.348 102 S HA -0.113 4.365 4.470 0.014 0.000 0.221 102 S C 1.842 176.370 174.600 -0.121 0.000 1.033 102 S CA 1.492 59.671 58.200 -0.035 0.000 1.010 102 S CB -0.373 62.845 63.200 0.031 0.000 0.891 102 S HN 0.284 nan 8.310 nan 0.000 0.442 103 L N 1.093 122.245 121.223 -0.117 0.000 2.081 103 L HA -0.218 4.131 4.340 0.014 0.000 0.212 103 L C 2.816 179.607 176.870 -0.132 0.000 1.080 103 L CA 1.297 56.055 54.840 -0.138 0.000 0.754 103 L CB -0.553 41.460 42.059 -0.077 0.000 0.893 103 L HN 0.296 nan 8.230 nan 0.000 0.433 104 Q N 0.616 120.360 119.800 -0.094 0.000 2.050 104 Q HA -0.199 4.149 4.340 0.014 0.000 0.202 104 Q C 2.136 178.070 176.000 -0.111 0.000 0.980 104 Q CA 1.770 57.527 55.803 -0.077 0.000 0.840 104 Q CB -0.026 28.681 28.738 -0.051 0.000 0.898 104 Q HN 0.340 nan 8.270 nan 0.000 0.424 105 K N -0.588 119.732 120.400 -0.134 0.000 2.097 105 K HA -0.065 4.263 4.320 0.014 0.000 0.205 105 K C 1.972 178.417 176.600 -0.259 0.000 1.050 105 K CA 1.143 57.331 56.287 -0.164 0.000 0.938 105 K CB -0.068 32.348 32.500 -0.140 0.000 0.718 105 K HN 0.201 nan 8.250 nan 0.000 0.442 106 L N 0.483 121.471 121.223 -0.392 0.000 2.270 106 L HA -0.034 4.315 4.340 0.014 0.000 0.210 106 L C 0.343 176.903 176.870 -0.517 0.000 1.104 106 L CA 0.392 54.786 54.840 -0.743 0.000 0.804 106 L CB -0.181 41.064 42.059 -1.357 0.000 0.937 106 L HN 0.223 nan 8.230 nan 0.000 0.450 107 Q N -0.625 119.044 119.800 -0.218 0.000 2.478 107 Q HA -0.176 4.172 4.340 0.014 0.000 0.286 107 Q C -0.596 175.567 176.000 0.271 0.000 1.299 107 Q CA 0.499 56.304 55.803 0.004 0.000 0.826 107 Q CB -1.934 26.809 28.738 0.009 0.000 1.199 107 Q HN 0.405 nan 8.270 nan 0.000 0.451 108 F N -1.341 118.501 119.950 -0.180 0.000 2.556 108 F HA 0.241 4.776 4.527 0.014 0.000 0.327 108 F C 1.291 177.010 175.800 -0.134 0.000 1.059 108 F CA -1.300 56.571 58.000 -0.214 0.000 0.953 108 F CB 1.447 40.229 39.000 -0.363 0.000 1.227 108 F HN -0.127 nan 8.300 nan 0.000 0.478 109 D N 0.091 120.550 120.400 0.098 0.000 2.213 109 D HA -0.010 4.638 4.640 0.014 0.000 0.205 109 D C -0.547 175.871 176.300 0.197 0.000 0.961 109 D CA 1.586 55.673 54.000 0.143 0.000 0.853 109 D CB 0.191 41.110 40.800 0.199 0.000 0.967 109 D HN 0.466 nan 8.370 nan 0.000 0.496 110 Y N -2.111 118.199 120.300 0.017 0.000 2.744 110 Y HA 0.553 5.111 4.550 0.014 0.000 0.330 110 Y C -1.041 174.898 175.900 0.065 0.000 1.263 110 Y CA -1.587 56.510 58.100 -0.005 0.000 1.065 110 Y CB 0.961 39.394 38.460 -0.045 0.000 1.306 110 Y HN -0.223 nan 8.280 nan 0.000 0.459 111 V N -1.970 117.930 119.914 -0.023 0.000 3.001 111 V HA 0.538 4.666 4.120 0.014 0.000 0.314 111 V C -1.015 175.109 176.094 0.050 0.000 1.099 111 V CA -0.645 61.655 62.300 0.000 0.000 0.989 111 V CB 2.042 33.970 31.823 0.175 0.000 1.040 111 V HN 0.905 nan 8.190 nan 0.000 0.434 112 D N 1.228 121.551 120.400 -0.129 0.000 2.348 112 D HA 0.382 5.031 4.640 0.014 0.000 0.211 112 D C -0.190 175.836 176.300 -0.457 0.000 0.998 112 D CA 0.738 54.508 54.000 -0.382 0.000 0.873 112 D CB 0.532 40.754 40.800 -0.964 0.000 0.925 112 D HN 0.393 nan 8.370 nan 0.000 0.524 113 L N -0.059 121.029 121.223 -0.226 0.000 2.611 113 L HA 0.357 4.706 4.340 0.014 0.000 0.260 113 L C -2.336 174.618 176.870 0.140 0.000 0.924 113 L CA -1.014 53.821 54.840 -0.008 0.000 0.901 113 L CB 1.564 43.692 42.059 0.115 0.000 1.369 113 L HN -0.179 nan 8.230 nan 0.000 0.415 114 Y N 5.020 125.308 120.300 -0.021 0.000 2.338 114 Y HA 0.759 5.317 4.550 0.014 0.000 0.333 114 Y C -1.353 174.547 175.900 -0.001 0.000 0.968 114 Y CA -0.973 57.115 58.100 -0.020 0.000 1.123 114 Y CB 1.384 39.824 38.460 -0.034 0.000 1.165 114 Y HN 0.541 nan 8.280 nan 0.000 0.452 115 L N 6.094 127.152 121.223 -0.275 0.000 2.330 115 L HA 0.574 4.923 4.340 0.014 0.000 0.271 115 L C -0.490 176.197 176.870 -0.304 0.000 1.013 115 L CA -1.139 53.571 54.840 -0.216 0.000 0.816 115 L CB 2.237 44.208 42.059 -0.146 0.000 1.287 115 L HN 0.481 nan 8.230 nan 0.000 0.435 116 I N 1.075 121.569 120.570 -0.127 0.000 2.322 116 I HA 0.055 4.233 4.170 0.014 0.000 0.292 116 I C 1.179 177.320 176.117 0.039 0.000 1.060 116 I CA -0.084 61.204 61.300 -0.020 0.000 1.309 116 I CB 0.929 39.011 38.000 0.136 0.000 1.415 116 I HN 0.713 nan 8.210 nan 0.000 0.492 117 H N 5.844 124.886 119.070 -0.046 0.000 2.319 117 H HA -0.100 4.464 4.556 0.014 0.000 0.299 117 H C -0.407 174.759 175.328 -0.270 0.000 1.092 117 H CA 1.591 57.591 56.048 -0.079 0.000 1.302 117 H CB 0.358 30.224 29.762 0.174 0.000 1.373 117 H HN 0.501 nan 8.280 nan 0.000 0.497 118 Y N -2.069 118.276 120.300 0.075 0.000 2.544 118 Y HA 0.226 4.785 4.550 0.014 0.000 0.342 118 Y C -1.909 173.856 175.900 -0.225 0.000 1.062 118 Y CA -2.371 55.635 58.100 -0.157 0.000 1.023 118 Y CB 2.126 40.260 38.460 -0.543 0.000 1.308 118 Y HN -0.015 nan 8.280 nan 0.000 0.457 119 P HA 0.036 nan 4.420 nan 0.000 0.263 119 P C -0.649 176.373 177.300 -0.462 0.000 1.386 119 P CA 0.944 63.720 63.100 -0.540 0.000 0.797 119 P CB -0.032 30.976 31.700 -1.153 0.000 1.381 120 M N -0.181 119.112 119.600 -0.511 0.000 2.535 120 M HA 0.665 5.153 4.480 0.014 0.000 0.314 120 M C -0.242 175.767 176.300 -0.485 0.000 1.153 120 M CA -0.919 53.954 55.300 -0.712 0.000 0.924 120 M CB 2.832 34.625 32.600 -1.344 0.000 1.710 120 M HN -0.216 nan 8.290 nan 0.000 0.451 121 A N 2.655 125.331 122.820 -0.241 0.000 2.356 121 A HA 1.001 5.329 4.320 0.014 0.000 0.323 121 A C -1.166 176.453 177.584 0.057 0.000 1.119 121 A CA -0.665 51.300 52.037 -0.119 0.000 0.790 121 A CB 1.271 20.213 19.000 -0.096 0.000 1.273 121 A HN 0.858 nan 8.150 nan 0.000 0.452 122 L N 0.080 121.316 121.223 0.023 0.000 2.277 122 L HA 0.511 4.859 4.340 0.014 0.000 0.254 122 L C 0.195 177.134 176.870 0.116 0.000 1.044 122 L CA -1.062 53.853 54.840 0.125 0.000 0.842 122 L CB 1.846 43.945 42.059 0.066 0.000 1.422 122 L HN 0.828 nan 8.230 nan 0.000 0.422 123 K N 2.034 122.509 120.400 0.125 0.000 2.430 123 K HA 0.123 4.451 4.320 0.014 0.000 0.280 123 K C -2.314 174.351 176.600 0.109 0.000 1.063 123 K CA -1.084 55.270 56.287 0.113 0.000 1.071 123 K CB 0.469 33.019 32.500 0.084 0.000 0.899 123 K HN 0.132 nan 8.250 nan 0.000 0.473 124 P HA 0.058 nan 4.420 nan 0.000 0.264 124 P C -0.459 176.896 177.300 0.093 0.000 1.183 124 P CA 0.190 63.361 63.100 0.117 0.000 0.763 124 P CB 0.994 32.758 31.700 0.107 0.000 0.807 125 G N 1.587 110.450 108.800 0.104 0.000 2.321 125 G HA2 -0.002 3.966 3.960 0.014 0.000 0.298 125 G HA3 -0.002 3.966 3.960 0.014 0.000 0.298 125 G C 0.191 175.158 174.900 0.111 0.000 1.385 125 G CA -0.546 44.609 45.100 0.092 0.000 0.856 125 G HN 0.350 nan 8.290 nan 0.000 0.584 126 E N -0.404 119.853 120.200 0.096 0.000 2.031 126 E HA -0.090 4.268 4.350 0.014 0.000 0.193 126 E C 0.632 177.311 176.600 0.131 0.000 0.994 126 E CA 0.726 57.188 56.400 0.102 0.000 0.800 126 E CB 0.059 29.806 29.700 0.079 0.000 0.752 126 E HN 0.366 nan 8.360 nan 0.000 0.447 127 E N 1.749 122.028 120.200 0.132 0.000 2.614 127 E HA -0.086 4.272 4.350 0.014 0.000 0.245 127 E C 0.429 177.168 176.600 0.232 0.000 1.039 127 E CA 0.020 56.523 56.400 0.172 0.000 0.948 127 E CB 0.132 29.924 29.700 0.154 0.000 0.937 127 E HN 0.197 nan 8.360 nan 0.000 0.498 128 N N 2.987 121.860 118.700 0.289 0.000 2.364 128 N HA -0.161 4.588 4.740 0.014 0.000 0.183 128 N C -0.031 175.595 175.510 0.193 0.000 1.022 128 N CA 0.883 54.129 53.050 0.326 0.000 0.883 128 N CB 0.054 38.636 38.487 0.159 0.000 0.965 128 N HN 0.249 nan 8.380 nan 0.000 0.438 129 F N 1.453 121.562 119.950 0.265 0.000 2.531 129 F HA 0.340 4.877 4.527 0.018 0.000 0.333 129 F C -2.132 173.732 175.800 0.108 0.000 1.292 129 F CA -2.470 55.648 58.000 0.197 0.000 1.184 129 F CB 1.072 40.154 39.000 0.137 0.000 1.426 129 F HN -0.196 nan 8.300 nan 0.000 0.559 130 P HA 0.237 nan 4.420 nan 0.000 0.268 130 P C -0.607 176.741 177.300 0.079 0.000 1.205 130 P CA 0.186 63.358 63.100 0.121 0.000 0.771 130 P CB 2.080 33.836 31.700 0.093 0.000 0.858 131 V N -0.553 119.388 119.914 0.046 0.000 3.147 131 V HA 0.513 4.641 4.120 0.014 0.000 0.306 131 V C -0.365 175.716 176.094 -0.023 0.000 1.209 131 V CA -1.216 61.085 62.300 0.001 0.000 1.023 131 V CB 1.781 33.611 31.823 0.012 0.000 1.059 131 V HN 0.551 nan 8.190 nan 0.000 0.435 132 D N 1.041 121.412 120.400 -0.050 0.000 2.478 132 D HA 0.363 5.011 4.640 0.014 0.000 0.274 132 D C 0.697 176.929 176.300 -0.114 0.000 1.234 132 D CA -0.135 53.822 54.000 -0.071 0.000 1.069 132 D CB 0.495 41.259 40.800 -0.060 0.000 1.113 132 D HN 0.626 nan 8.370 nan 0.000 0.571 133 E N -1.505 118.561 120.200 -0.223 0.000 2.268 133 E HA -0.137 4.221 4.350 0.014 0.000 0.195 133 E C 1.108 177.482 176.600 -0.376 0.000 0.995 133 E CA 1.079 57.284 56.400 -0.325 0.000 0.836 133 E CB -0.288 29.149 29.700 -0.439 0.000 0.763 133 E HN 0.421 nan 8.360 nan 0.000 0.491 134 H N -0.938 118.109 119.070 -0.037 0.000 2.551 134 H HA 0.314 4.877 4.556 0.012 0.000 0.271 134 H C 1.262 176.565 175.328 -0.042 0.000 0.984 134 H CA 0.614 56.639 56.048 -0.039 0.000 1.164 134 H CB 0.767 30.502 29.762 -0.046 0.000 1.437 134 H HN 0.320 nan 8.280 nan 0.000 0.550 135 G N 1.403 110.211 108.800 0.013 0.000 2.159 135 G HA2 -0.242 3.726 3.960 0.014 0.000 0.256 135 G HA3 -0.242 3.726 3.960 0.014 0.000 0.256 135 G C 0.139 175.029 174.900 -0.016 0.000 0.977 135 G CA -0.240 44.859 45.100 -0.002 0.000 0.652 135 G HN 0.131 nan 8.290 nan 0.000 0.531 136 K N 0.454 120.836 120.400 -0.029 0.000 2.205 136 K HA 0.459 4.787 4.320 0.014 0.000 0.279 136 K C 1.045 177.549 176.600 -0.161 0.000 1.027 136 K CA -0.700 55.527 56.287 -0.100 0.000 0.932 136 K CB 1.329 33.755 32.500 -0.123 0.000 1.032 136 K HN 0.291 nan 8.250 nan 0.000 0.466 137 L N 3.689 124.791 121.223 -0.201 0.000 2.540 137 L HA 0.017 4.365 4.340 0.014 0.000 0.276 137 L C 0.531 177.169 176.870 -0.387 0.000 1.212 137 L CA 0.095 54.822 54.840 -0.188 0.000 0.893 137 L CB 0.076 42.081 42.059 -0.090 0.000 1.138 137 L HN 0.414 nan 8.230 nan 0.000 0.491 138 I N 4.843 125.313 120.570 -0.167 0.000 2.278 138 I HA 0.069 4.247 4.170 0.014 0.000 0.296 138 I C 0.311 176.449 176.117 0.035 0.000 1.121 138 I CA -0.363 60.852 61.300 -0.142 0.000 1.267 138 I CB -0.200 37.779 38.000 -0.034 0.000 1.447 138 I HN 0.332 nan 8.210 nan 0.000 0.509 139 F N 3.883 123.865 119.950 0.054 0.000 2.290 139 F HA 0.262 4.797 4.527 0.013 0.000 0.282 139 F C 0.662 176.497 175.800 0.059 0.000 1.251 139 F CA -0.399 57.656 58.000 0.091 0.000 1.269 139 F CB 0.020 39.015 39.000 -0.008 0.000 1.455 139 F HN 0.412 nan 8.300 nan 0.000 0.501 140 D N -1.761 118.817 120.400 0.297 0.000 2.738 140 D HA 0.203 4.851 4.640 0.014 0.000 0.229 140 D C -1.394 174.968 176.300 0.104 0.000 1.200 140 D CA -0.790 53.313 54.000 0.172 0.000 0.746 140 D CB 0.975 41.885 40.800 0.183 0.000 1.597 140 D HN 0.544 nan 8.370 nan 0.000 0.471 141 R N 1.236 121.772 120.500 0.060 0.000 2.486 141 R HA 0.872 5.220 4.340 0.014 0.000 0.286 141 R C -1.084 175.203 176.300 -0.021 0.000 0.999 141 R CA -0.804 55.301 56.100 0.009 0.000 0.993 141 R CB 1.614 31.914 30.300 -0.000 0.000 1.084 141 R HN 0.114 nan 8.270 nan 0.000 0.487 142 V N 1.192 121.065 119.914 -0.069 0.000 3.048 142 V HA 0.082 4.211 4.120 0.014 0.000 0.303 142 V C -1.375 174.681 176.094 -0.065 0.000 1.214 142 V CA -0.901 61.319 62.300 -0.134 0.000 0.984 142 V CB 2.344 33.992 31.823 -0.292 0.000 1.054 142 V HN 0.907 nan 8.190 nan 0.000 0.430 143 D N 2.916 123.298 120.400 -0.030 0.000 2.402 143 D HA 0.295 4.943 4.640 0.014 0.000 0.235 143 D C 1.165 177.477 176.300 0.020 0.000 1.226 143 D CA 0.027 54.029 54.000 0.003 0.000 0.918 143 D CB 0.685 41.502 40.800 0.028 0.000 1.043 143 D HN 0.451 nan 8.370 nan 0.000 0.506 144 L N 2.379 123.613 121.223 0.019 0.000 2.079 144 L HA -0.239 4.109 4.340 0.014 0.000 0.210 144 L C 2.308 179.269 176.870 0.152 0.000 1.081 144 L CA 0.702 55.589 54.840 0.078 0.000 0.752 144 L CB -0.519 41.580 42.059 0.066 0.000 0.896 144 L HN 0.545 nan 8.230 nan 0.000 0.433 145 C N -0.031 119.339 119.300 0.116 0.000 2.411 145 C HA -0.156 4.312 4.460 0.014 0.000 0.279 145 C C 3.132 178.229 174.990 0.179 0.000 1.288 145 C CA 0.717 59.828 59.018 0.154 0.000 1.764 145 C CB -1.155 26.638 27.740 0.089 0.000 1.974 145 C HN 0.620 nan 8.230 nan 0.000 0.498 146 A N 0.098 122.991 122.820 0.122 0.000 1.897 146 A HA -0.131 4.197 4.320 0.014 0.000 0.215 146 A C 2.212 179.867 177.584 0.119 0.000 1.181 146 A CA 2.270 54.370 52.037 0.105 0.000 0.620 146 A CB -0.970 18.076 19.000 0.077 0.000 0.821 146 A HN 0.529 nan 8.150 nan 0.000 0.443 147 T N -1.418 113.213 114.554 0.130 0.000 2.821 147 T HA -0.160 4.199 4.350 0.014 0.000 0.267 147 T C 1.587 176.394 174.700 0.178 0.000 1.046 147 T CA 0.998 63.176 62.100 0.131 0.000 1.139 147 T CB -0.303 68.639 68.868 0.123 0.000 0.871 147 T HN 0.688 nan 8.240 nan 0.000 0.454 148 W N 2.047 123.380 121.300 0.055 0.000 2.402 148 W HA -0.091 4.576 4.660 0.013 0.000 0.286 148 W C 1.742 178.304 176.519 0.071 0.000 1.221 148 W CA 0.990 58.369 57.345 0.058 0.000 1.257 148 W CB -0.014 29.479 29.460 0.054 0.000 1.120 148 W HN 0.434 nan 8.180 nan 0.000 0.551 149 E N 0.356 120.613 120.200 0.094 0.000 2.072 149 E HA -0.176 4.182 4.350 0.014 0.000 0.191 149 E C 2.409 178.973 176.600 -0.060 0.000 0.985 149 E CA 1.279 57.683 56.400 0.007 0.000 0.801 149 E CB -0.482 29.259 29.700 0.068 0.000 0.750 149 E HN 0.182 nan 8.360 nan 0.000 0.452 150 A N 1.264 124.074 122.820 -0.018 0.000 1.986 150 A HA -0.223 4.105 4.320 0.014 0.000 0.220 150 A C 2.148 179.691 177.584 -0.069 0.000 1.171 150 A CA 1.424 53.454 52.037 -0.012 0.000 0.640 150 A CB -0.345 18.677 19.000 0.036 0.000 0.811 150 A HN 0.143 nan 8.150 nan 0.000 0.451 151 M N -0.861 118.626 119.600 -0.188 0.000 2.123 151 M HA -0.092 4.396 4.480 0.014 0.000 0.263 151 M C 1.959 178.054 176.300 -0.342 0.000 1.069 151 M CA 1.393 56.517 55.300 -0.293 0.000 1.133 151 M CB -1.347 30.882 32.600 -0.618 0.000 1.356 151 M HN 0.534 nan 8.290 nan 0.000 0.415 152 E N 0.679 120.627 120.200 -0.421 0.000 2.097 152 E HA -0.216 4.143 4.350 0.014 0.000 0.196 152 E C 2.011 178.586 176.600 -0.041 0.000 1.000 152 E CA 1.277 57.582 56.400 -0.159 0.000 0.804 152 E CB -0.217 29.483 29.700 -0.001 0.000 0.740 152 E HN 0.505 nan 8.360 nan 0.000 0.454 153 K N 0.210 120.582 120.400 -0.047 0.000 2.147 153 K HA -0.124 4.205 4.320 0.014 0.000 0.205 153 K C 2.267 178.841 176.600 -0.042 0.000 1.049 153 K CA 1.098 57.375 56.287 -0.017 0.000 0.936 153 K CB -0.208 32.285 32.500 -0.012 0.000 0.722 153 K HN 0.196 nan 8.250 nan 0.000 0.446 154 C N 1.193 120.449 119.300 -0.073 0.000 2.440 154 C HA -0.062 4.406 4.460 0.014 0.000 0.278 154 C C 2.637 177.565 174.990 -0.103 0.000 1.295 154 C CA 0.547 59.514 59.018 -0.085 0.000 1.738 154 C CB -0.443 27.244 27.740 -0.088 0.000 1.987 154 C HN 0.461 nan 8.230 nan 0.000 0.492 155 K N 0.665 120.982 120.400 -0.138 0.000 2.062 155 K HA -0.134 4.194 4.320 0.014 0.000 0.205 155 K C 1.479 177.996 176.600 -0.139 0.000 1.051 155 K CA 1.509 57.683 56.287 -0.189 0.000 0.941 155 K CB -0.264 32.015 32.500 -0.369 0.000 0.719 155 K HN 0.402 nan 8.250 nan 0.000 0.440 156 D N 0.579 120.937 120.400 -0.069 0.000 2.144 156 D HA -0.117 4.531 4.640 0.014 0.000 0.200 156 D C 1.582 177.868 176.300 -0.023 0.000 0.978 156 D CA 1.147 55.145 54.000 -0.004 0.000 0.833 156 D CB -0.051 40.788 40.800 0.064 0.000 0.961 156 D HN 0.316 nan 8.370 nan 0.000 0.470 157 A N -0.011 122.790 122.820 -0.033 0.000 2.209 157 A HA 0.255 4.583 4.320 0.014 0.000 0.212 157 A C 1.846 179.405 177.584 -0.042 0.000 1.158 157 A CA 1.380 53.398 52.037 -0.032 0.000 0.742 157 A CB -0.423 18.557 19.000 -0.032 0.000 0.790 157 A HN 0.289 nan 8.150 nan 0.000 0.472 158 G N -1.313 107.452 108.800 -0.059 0.000 2.162 158 G HA2 -0.282 3.686 3.960 0.014 0.000 0.260 158 G HA3 -0.282 3.686 3.960 0.014 0.000 0.260 158 G C 0.762 175.639 174.900 -0.038 0.000 0.976 158 G CA 0.511 45.570 45.100 -0.069 0.000 0.655 158 G HN 0.472 nan 8.290 nan 0.000 0.533 159 L N -0.329 120.868 121.223 -0.043 0.000 2.291 159 L HA 0.222 4.570 4.340 0.014 0.000 0.214 159 L C 1.434 178.294 176.870 -0.016 0.000 1.120 159 L CA 1.582 56.401 54.840 -0.035 0.000 0.799 159 L CB 0.170 42.166 42.059 -0.105 0.000 0.925 159 L HN 0.408 nan 8.230 nan 0.000 0.446 160 T N -1.594 112.942 114.554 -0.029 0.000 2.993 160 T HA 0.225 4.583 4.350 0.014 0.000 0.312 160 T C 0.461 175.151 174.700 -0.017 0.000 1.115 160 T CA -0.696 61.410 62.100 0.009 0.000 1.027 160 T CB 1.706 70.555 68.868 -0.031 0.000 1.116 160 T HN -0.019 nan 8.240 nan 0.000 0.464 161 K N 1.615 122.030 120.400 0.025 0.000 2.155 161 K HA 0.166 4.495 4.320 0.014 0.000 0.203 161 K C 0.351 176.914 176.600 -0.063 0.000 1.052 161 K CA 0.578 56.840 56.287 -0.042 0.000 0.948 161 K CB 0.150 32.645 32.500 -0.008 0.000 0.728 161 K HN 0.463 nan 8.250 nan 0.000 0.448 162 S N -0.064 115.616 115.700 -0.034 0.000 2.607 162 S HA 0.566 5.044 4.470 0.014 0.000 0.273 162 S C -0.788 173.822 174.600 0.017 0.000 1.148 162 S CA -1.035 57.155 58.200 -0.016 0.000 0.833 162 S CB 2.012 65.254 63.200 0.070 0.000 1.130 162 S HN 0.256 nan 8.310 nan 0.000 0.470 163 I N -1.768 118.823 120.570 0.036 0.000 2.969 163 I HA 1.042 5.220 4.170 0.014 0.000 0.307 163 I C -0.002 176.264 176.117 0.247 0.000 1.149 163 I CA -0.898 60.449 61.300 0.078 0.000 1.008 163 I CB 1.916 39.827 38.000 -0.149 0.000 1.232 163 I HN 0.829 nan 8.210 nan 0.000 0.435 164 G N 1.933 110.903 108.800 0.283 0.000 2.578 164 G HA2 0.649 4.618 3.960 0.014 0.000 0.302 164 G HA3 0.649 4.618 3.960 0.014 0.000 0.302 164 G C -1.285 173.648 174.900 0.054 0.000 1.243 164 G CA -0.023 45.208 45.100 0.218 0.000 0.843 164 G HN 1.255 nan 8.290 nan 0.000 0.486 165 V N -2.918 116.889 119.914 -0.178 0.000 3.130 165 V HA 0.947 5.075 4.120 0.014 0.000 0.310 165 V C -0.495 175.484 176.094 -0.192 0.000 1.158 165 V CA -0.428 61.629 62.300 -0.404 0.000 1.029 165 V CB 1.380 32.438 31.823 -1.275 0.000 1.057 165 V HN 1.562 nan 8.190 nan 0.000 0.436 166 S N 0.856 116.507 115.700 -0.081 0.000 2.547 166 S HA 0.582 5.060 4.470 0.014 0.000 0.281 166 S C -0.219 174.485 174.600 0.174 0.000 1.118 166 S CA 0.068 58.301 58.200 0.055 0.000 0.947 166 S CB 0.755 63.942 63.200 -0.021 0.000 1.053 166 S HN 1.440 nan 8.310 nan 0.000 0.482 167 N N 1.072 119.905 118.700 0.221 0.000 2.740 167 N HA -0.162 4.586 4.740 0.014 0.000 0.248 167 N C -1.359 174.261 175.510 0.183 0.000 1.062 167 N CA 0.686 53.880 53.050 0.239 0.000 0.704 167 N CB -1.423 37.141 38.487 0.129 0.000 0.968 167 N HN 0.377 nan 8.380 nan 0.000 0.547 168 F N 1.169 121.102 119.950 -0.030 0.000 2.458 168 F HA 0.475 5.010 4.527 0.013 0.000 0.330 168 F C 0.860 176.636 175.800 -0.041 0.000 1.082 168 F CA -1.137 56.817 58.000 -0.078 0.000 0.995 168 F CB 1.072 40.035 39.000 -0.062 0.000 1.170 168 F HN 0.120 nan 8.300 nan 0.000 0.478 169 N N 1.506 120.199 118.700 -0.012 0.000 2.443 169 N HA 0.156 4.904 4.740 0.014 0.000 0.293 169 N C 0.742 176.228 175.510 -0.041 0.000 1.159 169 N CA -0.684 52.359 53.050 -0.012 0.000 0.904 169 N CB 0.133 38.547 38.487 -0.121 0.000 1.214 169 N HN 0.599 nan 8.380 nan 0.000 0.513 170 Y N 1.504 121.656 120.300 -0.247 0.000 2.065 170 Y HA -0.422 4.136 4.550 0.013 0.000 0.251 170 Y C 1.844 177.486 175.900 -0.430 0.000 1.258 170 Y CA 2.615 60.392 58.100 -0.538 0.000 1.070 170 Y CB -0.493 37.404 38.460 -0.938 0.000 0.880 170 Y HN 0.641 nan 8.280 nan 0.000 0.509 171 R N -0.085 119.927 120.500 -0.814 0.000 2.080 171 R HA -0.236 4.112 4.340 0.014 0.000 0.236 171 R C 2.375 178.446 176.300 -0.381 0.000 1.137 171 R CA 2.153 57.812 56.100 -0.735 0.000 0.943 171 R CB -0.601 29.390 30.300 -0.515 0.000 0.846 171 R HN 0.608 nan 8.270 nan 0.000 0.431 172 Q N 0.503 120.139 119.800 -0.274 0.000 2.152 172 Q HA -0.165 4.183 4.340 0.014 0.000 0.206 172 Q C 2.282 178.319 176.000 0.062 0.000 0.985 172 Q CA 1.301 56.989 55.803 -0.191 0.000 0.863 172 Q CB -0.182 28.303 28.738 -0.420 0.000 0.904 172 Q HN 0.390 nan 8.270 nan 0.000 0.422 173 L N 0.488 121.790 121.223 0.132 0.000 2.027 173 L HA -0.176 4.172 4.340 0.014 0.000 0.206 173 L C 2.478 179.401 176.870 0.088 0.000 1.074 173 L CA 0.928 55.882 54.840 0.189 0.000 0.745 173 L CB -0.343 41.930 42.059 0.357 0.000 0.898 173 L HN 0.241 nan 8.230 nan 0.000 0.433 174 E N -0.104 120.113 120.200 0.029 0.000 2.058 174 E HA -0.319 4.039 4.350 0.014 0.000 0.194 174 E C 2.084 178.649 176.600 -0.058 0.000 0.997 174 E CA 1.651 58.050 56.400 -0.002 0.000 0.801 174 E CB -0.343 29.238 29.700 -0.197 0.000 0.746 174 E HN 0.464 nan 8.360 nan 0.000 0.450 175 M N 0.199 119.737 119.600 -0.103 0.000 2.192 175 M HA -0.256 4.232 4.480 0.014 0.000 0.256 175 M C 1.646 177.910 176.300 -0.061 0.000 1.076 175 M CA 1.591 56.840 55.300 -0.084 0.000 1.075 175 M CB -0.003 32.540 32.600 -0.095 0.000 1.368 175 M HN 0.018 nan 8.290 nan 0.000 0.406 176 I N -0.008 120.513 120.570 -0.082 0.000 2.429 176 I HA -0.120 4.059 4.170 0.014 0.000 0.247 176 I C 2.097 178.123 176.117 -0.151 0.000 1.099 176 I CA 0.850 62.047 61.300 -0.172 0.000 1.422 176 I CB -0.662 37.086 38.000 -0.419 0.000 1.112 176 I HN 0.272 nan 8.210 nan 0.000 0.430 177 L N 0.388 121.542 121.223 -0.115 0.000 1.978 177 L HA -0.274 4.074 4.340 0.014 0.000 0.218 177 L C 0.993 177.846 176.870 -0.028 0.000 1.075 177 L CA 1.857 56.659 54.840 -0.063 0.000 0.767 177 L CB -0.970 41.087 42.059 -0.004 0.000 0.890 177 L HN 0.339 nan 8.230 nan 0.000 0.434 178 N N 0.579 119.271 118.700 -0.015 0.000 2.715 178 N HA -0.021 4.727 4.740 0.014 0.000 0.254 178 N C 0.041 175.544 175.510 -0.010 0.000 1.306 178 N CA -0.087 52.959 53.050 -0.007 0.000 0.956 178 N CB -0.052 38.430 38.487 -0.008 0.000 1.296 178 N HN 0.234 nan 8.380 nan 0.000 0.512 179 K N 1.896 122.290 120.400 -0.009 0.000 2.227 179 K HA 0.287 4.615 4.320 0.014 0.000 0.280 179 K C -2.676 173.936 176.600 0.021 0.000 1.041 179 K CA -1.915 54.377 56.287 0.009 0.000 0.905 179 K CB 0.896 33.410 32.500 0.023 0.000 1.068 179 K HN -0.159 nan 8.250 nan 0.000 0.470 180 P HA 0.084 nan 4.420 nan 0.000 0.267 180 P C 0.189 177.506 177.300 0.028 0.000 1.209 180 P CA 0.609 63.721 63.100 0.019 0.000 0.763 180 P CB 1.002 32.712 31.700 0.016 0.000 0.816 181 G N 2.404 111.216 108.800 0.021 0.000 2.217 181 G HA2 -0.268 3.700 3.960 0.014 0.000 0.246 181 G HA3 -0.268 3.700 3.960 0.014 0.000 0.246 181 G C 0.070 174.985 174.900 0.026 0.000 0.990 181 G CA -0.248 44.864 45.100 0.020 0.000 0.627 181 G HN 0.615 nan 8.290 nan 0.000 0.522 182 L N 0.988 122.238 121.223 0.046 0.000 2.693 182 L HA 0.275 4.623 4.340 0.014 0.000 0.292 182 L C 1.473 178.349 176.870 0.010 0.000 1.243 182 L CA 2.255 57.140 54.840 0.075 0.000 0.903 182 L CB 0.495 42.590 42.059 0.060 0.000 1.160 182 L HN 0.425 nan 8.230 nan 0.000 0.496 183 K N 3.362 123.757 120.400 -0.008 0.000 2.325 183 K HA 0.129 4.457 4.320 0.014 0.000 0.203 183 K C -0.649 175.705 176.600 -0.409 0.000 1.128 183 K CA 0.046 56.166 56.287 -0.278 0.000 0.931 183 K CB 0.335 32.585 32.500 -0.417 0.000 1.125 183 K HN 0.560 nan 8.250 nan 0.000 0.487 184 Y N 1.543 121.967 120.300 0.207 0.000 2.361 184 Y HA 0.373 4.931 4.550 0.014 0.000 0.337 184 Y C -0.694 175.439 175.900 0.388 0.000 0.965 184 Y CA -1.062 57.177 58.100 0.233 0.000 1.091 184 Y CB 1.798 40.361 38.460 0.173 0.000 1.182 184 Y HN -0.205 nan 8.280 nan 0.000 0.450 185 K N 4.680 125.296 120.400 0.360 0.000 2.126 185 K HA 0.333 4.661 4.320 0.014 0.000 0.257 185 K C -2.526 174.217 176.600 0.239 0.000 1.007 185 K CA -1.757 54.639 56.287 0.182 0.000 0.928 185 K CB 0.374 32.911 32.500 0.063 0.000 1.013 185 K HN 0.323 nan 8.250 nan 0.000 0.473 186 P HA -0.033 nan 4.420 nan 0.000 0.276 186 P C 0.620 177.947 177.300 0.045 0.000 1.235 186 P CA -0.169 62.958 63.100 0.044 0.000 0.772 186 P CB 0.935 32.430 31.700 -0.342 0.000 0.871 187 V N 0.825 120.800 119.914 0.102 0.000 3.380 187 V HA 0.044 4.172 4.120 0.014 0.000 0.268 187 V C 0.870 176.976 176.094 0.021 0.000 1.168 187 V CA 0.548 62.880 62.300 0.054 0.000 1.156 187 V CB -1.537 30.331 31.823 0.076 0.000 0.785 187 V HN 0.812 nan 8.190 nan 0.000 0.487 188 C N -1.507 117.799 119.300 0.010 0.000 3.253 188 C HA 0.684 5.152 4.460 0.014 0.000 0.342 188 C C -1.206 173.766 174.990 -0.030 0.000 1.306 188 C CA -0.715 58.301 59.018 -0.003 0.000 1.207 188 C CB 0.904 28.664 27.740 0.032 0.000 1.479 188 C HN 0.377 nan 8.230 nan 0.000 0.469 189 N N 1.183 119.878 118.700 -0.007 0.000 2.540 189 N HA 0.325 5.073 4.740 0.014 0.000 0.275 189 N C -1.035 174.508 175.510 0.054 0.000 1.053 189 N CA 0.066 53.118 53.050 0.004 0.000 0.876 189 N CB 1.649 40.163 38.487 0.044 0.000 1.284 189 N HN 0.931 nan 8.380 nan 0.000 0.518 190 Q N 3.497 123.344 119.800 0.080 0.000 2.369 190 Q HA 0.413 4.761 4.340 0.014 0.000 0.247 190 Q C -0.701 175.446 176.000 0.244 0.000 1.083 190 Q CA -0.438 55.460 55.803 0.158 0.000 0.905 190 Q CB 0.278 29.119 28.738 0.171 0.000 1.305 190 Q HN 0.466 nan 8.270 nan 0.000 0.465 191 V N 0.500 120.465 119.914 0.086 0.000 3.102 191 V HA 0.526 4.654 4.120 0.014 0.000 0.312 191 V C -0.461 175.183 176.094 -0.749 0.000 1.135 191 V CA -1.268 60.983 62.300 -0.080 0.000 1.022 191 V CB 1.717 33.552 31.823 0.020 0.000 1.056 191 V HN 0.821 nan 8.190 nan 0.000 0.436 192 E N 0.687 120.247 120.200 -1.066 0.000 2.413 192 E HA 0.372 4.731 4.350 0.014 0.000 0.263 192 E C -0.915 175.418 176.600 -0.445 0.000 1.015 192 E CA -0.056 55.757 56.400 -0.978 0.000 0.916 192 E CB 0.941 30.396 29.700 -0.408 0.000 0.947 192 E HN 1.040 nan 8.360 nan 0.000 0.440 193 C N 6.680 125.800 119.300 -0.301 0.000 2.989 193 C HA 0.472 4.940 4.460 0.014 0.000 0.397 193 C C -1.571 173.343 174.990 -0.126 0.000 1.022 193 C CA -0.316 58.542 59.018 -0.265 0.000 1.232 193 C CB 0.451 28.082 27.740 -0.181 0.000 1.638 193 C HN 0.976 nan 8.230 nan 0.000 0.534 194 H N 2.467 121.529 119.070 -0.014 0.000 2.932 194 H HA 0.402 4.966 4.556 0.014 0.000 0.307 194 H C -2.821 172.497 175.328 -0.016 0.000 1.391 194 H CA -1.176 54.875 56.048 0.006 0.000 1.130 194 H CB 0.512 30.280 29.762 0.011 0.000 1.836 194 H HN 0.119 nan 8.280 nan 0.000 0.522 195 P HA -0.174 nan 4.420 nan 0.000 0.217 195 P C 0.631 177.905 177.300 -0.044 0.000 1.148 195 P CA 1.698 64.680 63.100 -0.196 0.000 0.834 195 P CB -0.083 31.352 31.700 -0.440 0.000 0.783 196 Y N -2.334 118.102 120.300 0.226 0.000 2.490 196 Y HA 0.313 4.871 4.550 0.013 0.000 0.281 196 Y C 1.126 176.959 175.900 -0.112 0.000 1.174 196 Y CA -0.172 57.992 58.100 0.106 0.000 1.295 196 Y CB -0.161 38.388 38.460 0.149 0.000 1.062 196 Y HN -0.127 nan 8.280 nan 0.000 0.522 197 L N 1.092 122.147 121.223 -0.279 0.000 2.400 197 L HA 0.261 4.609 4.340 0.014 0.000 0.261 197 L C 0.380 177.043 176.870 -0.344 0.000 1.554 197 L CA -0.231 54.364 54.840 -0.408 0.000 0.774 197 L CB -0.262 41.388 42.059 -0.682 0.000 0.964 197 L HN 0.042 nan 8.230 nan 0.000 0.524 198 N N -0.424 118.190 118.700 -0.145 0.000 2.585 198 N HA -0.143 4.605 4.740 0.014 0.000 0.188 198 N C 0.435 175.894 175.510 -0.086 0.000 1.102 198 N CA 0.577 53.598 53.050 -0.048 0.000 0.920 198 N CB -0.205 38.323 38.487 0.068 0.000 0.963 198 N HN 0.522 nan 8.380 nan 0.000 0.447 199 Q N -1.600 118.127 119.800 -0.121 0.000 2.437 199 Q HA -0.288 4.060 4.340 0.014 0.000 0.274 199 Q C 0.722 176.667 176.000 -0.093 0.000 1.165 199 Q CA 0.934 56.676 55.803 -0.100 0.000 0.925 199 Q CB -1.849 26.831 28.738 -0.097 0.000 1.327 199 Q HN 0.680 nan 8.270 nan 0.000 0.505 200 M N 0.143 119.682 119.600 -0.102 0.000 2.065 200 M HA -0.239 4.250 4.480 0.014 0.000 0.259 200 M C 1.888 178.088 176.300 -0.166 0.000 1.071 200 M CA 2.141 57.375 55.300 -0.111 0.000 1.109 200 M CB -0.009 32.534 32.600 -0.094 0.000 1.313 200 M HN 0.226 nan 8.290 nan 0.000 0.408 201 K N -0.237 119.995 120.400 -0.280 0.000 2.113 201 K HA -0.230 4.099 4.320 0.014 0.000 0.208 201 K C 1.786 178.097 176.600 -0.482 0.000 1.047 201 K CA 1.475 57.431 56.287 -0.551 0.000 0.928 201 K CB -0.329 31.584 32.500 -0.977 0.000 0.716 201 K HN 0.292 nan 8.250 nan 0.000 0.446 202 L N 0.484 121.597 121.223 -0.183 0.000 2.162 202 L HA -0.013 4.335 4.340 0.014 0.000 0.205 202 L C 1.861 178.810 176.870 0.132 0.000 1.086 202 L CA 1.004 55.938 54.840 0.157 0.000 0.778 202 L CB -0.334 41.856 42.059 0.219 0.000 0.928 202 L HN 0.048 nan 8.230 nan 0.000 0.446 203 L N -0.140 121.089 121.223 0.011 0.000 2.012 203 L HA -0.203 4.146 4.340 0.014 0.000 0.210 203 L C 1.994 178.854 176.870 -0.016 0.000 1.073 203 L CA 2.007 56.839 54.840 -0.013 0.000 0.748 203 L CB -1.056 40.967 42.059 -0.060 0.000 0.891 203 L HN 0.331 nan 8.230 nan 0.000 0.431 204 D N -1.196 119.186 120.400 -0.029 0.000 2.219 204 D HA -0.205 4.443 4.640 0.014 0.000 0.205 204 D C 2.016 178.327 176.300 0.017 0.000 0.970 204 D CA 1.251 55.233 54.000 -0.030 0.000 0.851 204 D CB -0.176 40.593 40.800 -0.052 0.000 0.943 204 D HN 0.432 nan 8.370 nan 0.000 0.488 205 F N 1.451 121.373 119.950 -0.045 0.000 2.146 205 F HA -0.161 4.374 4.527 0.014 0.000 0.298 205 F C 2.180 177.998 175.800 0.030 0.000 1.096 205 F CA 0.860 58.868 58.000 0.013 0.000 1.275 205 F CB -0.439 38.621 39.000 0.100 0.000 1.008 205 F HN -0.064 nan 8.300 nan 0.000 0.480 206 C N 1.185 120.415 119.300 -0.117 0.000 2.422 206 C HA -0.123 4.345 4.460 0.014 0.000 0.279 206 C C 2.716 177.578 174.990 -0.214 0.000 1.305 206 C CA 1.085 59.975 59.018 -0.213 0.000 1.757 206 C CB -1.092 26.630 27.740 -0.031 0.000 1.962 206 C HN 0.443 nan 8.230 nan 0.000 0.499 207 K N 1.224 121.537 120.400 -0.145 0.000 2.103 207 K HA -0.089 4.240 4.320 0.014 0.000 0.204 207 K C 1.773 178.289 176.600 -0.141 0.000 1.052 207 K CA 1.642 57.856 56.287 -0.121 0.000 0.945 207 K CB -0.271 32.177 32.500 -0.086 0.000 0.722 207 K HN 0.588 nan 8.250 nan 0.000 0.443 208 S N 0.609 116.207 115.700 -0.169 0.000 2.906 208 S HA 0.124 4.602 4.470 0.014 0.000 0.234 208 S C 0.731 175.200 174.600 -0.219 0.000 0.973 208 S CA 0.187 58.295 58.200 -0.152 0.000 1.036 208 S CB 0.145 63.285 63.200 -0.101 0.000 0.798 208 S HN 0.068 nan 8.310 nan 0.000 0.498 209 K N 0.206 120.454 120.400 -0.254 0.000 2.608 209 K HA 0.153 4.481 4.320 0.014 0.000 0.209 209 K C -0.403 176.098 176.600 -0.165 0.000 1.369 209 K CA 0.318 56.455 56.287 -0.251 0.000 1.029 209 K CB 0.226 32.463 32.500 -0.438 0.000 1.139 209 K HN 0.274 nan 8.250 nan 0.000 0.623 210 D N 0.790 121.107 120.400 -0.138 0.000 3.041 210 D HA -0.154 4.494 4.640 0.014 0.000 0.220 210 D C -0.705 175.540 176.300 -0.091 0.000 1.157 210 D CA 0.660 54.602 54.000 -0.098 0.000 0.876 210 D CB -1.004 39.753 40.800 -0.071 0.000 1.107 210 D HN 0.289 nan 8.370 nan 0.000 0.422 211 I N 0.236 120.738 120.570 -0.114 0.000 2.392 211 I HA 0.318 4.496 4.170 0.014 0.000 0.295 211 I C 0.563 176.638 176.117 -0.071 0.000 0.985 211 I CA -1.086 60.162 61.300 -0.087 0.000 1.221 211 I CB 1.700 39.636 38.000 -0.107 0.000 1.366 211 I HN -0.283 nan 8.210 nan 0.000 0.467 212 V N 6.764 126.650 119.914 -0.047 0.000 2.465 212 V HA 0.166 4.294 4.120 0.014 0.000 0.279 212 V C 0.007 176.089 176.094 -0.019 0.000 1.045 212 V CA -0.569 61.708 62.300 -0.039 0.000 0.938 212 V CB 1.498 33.299 31.823 -0.036 0.000 0.986 212 V HN 0.386 nan 8.190 nan 0.000 0.467 213 L N 6.609 127.819 121.223 -0.022 0.000 2.302 213 L HA 0.338 4.686 4.340 0.014 0.000 0.285 213 L C -0.019 176.850 176.870 -0.002 0.000 1.090 213 L CA 0.464 55.299 54.840 -0.008 0.000 0.866 213 L CB 0.992 43.039 42.059 -0.021 0.000 1.244 213 L HN 0.483 nan 8.230 nan 0.000 0.435 214 V N 5.229 125.162 119.914 0.030 0.000 2.427 214 V HA 0.444 4.573 4.120 0.014 0.000 0.268 214 V C 0.761 176.887 176.094 0.054 0.000 1.046 214 V CA -0.258 62.078 62.300 0.059 0.000 0.970 214 V CB 0.737 32.628 31.823 0.113 0.000 1.001 214 V HN 0.842 nan 8.190 nan 0.000 0.476 215 A N 6.411 129.244 122.820 0.022 0.000 2.310 215 A HA 0.823 5.152 4.320 0.014 0.000 0.299 215 A C -0.758 176.862 177.584 0.060 0.000 1.147 215 A CA -0.389 51.634 52.037 -0.022 0.000 0.818 215 A CB 0.589 19.559 19.000 -0.049 0.000 1.096 215 A HN 1.023 nan 8.150 nan 0.000 0.495 216 Y N -1.356 118.968 120.300 0.041 0.000 2.581 216 Y HA 0.631 5.188 4.550 0.013 0.000 0.345 216 Y C 0.650 176.602 175.900 0.086 0.000 1.036 216 Y CA -1.329 56.793 58.100 0.037 0.000 1.042 216 Y CB 0.919 39.403 38.460 0.040 0.000 1.289 216 Y HN 1.738 nan 8.280 nan 0.000 0.471 217 G N 0.754 109.771 108.800 0.361 0.000 2.153 217 G HA2 -0.280 3.689 3.960 0.014 0.000 0.252 217 G HA3 -0.280 3.689 3.960 0.014 0.000 0.252 217 G C 0.601 175.623 174.900 0.203 0.000 0.994 217 G CA 0.840 46.112 45.100 0.287 0.000 0.698 217 G HN 1.827 nan 8.290 nan 0.000 0.521 218 V N -2.312 117.684 119.914 0.137 0.000 3.026 218 V HA 0.253 4.381 4.120 0.014 0.000 0.265 218 V C 1.977 178.115 176.094 0.074 0.000 1.121 218 V CA 2.137 64.511 62.300 0.125 0.000 1.142 218 V CB -0.298 31.566 31.823 0.067 0.000 0.730 218 V HN 0.499 nan 8.190 nan 0.000 0.503 219 L N 0.599 121.834 121.223 0.020 0.000 2.920 219 L HA 0.603 4.951 4.340 0.014 0.000 0.257 219 L C 1.117 177.926 176.870 -0.103 0.000 1.150 219 L CA 0.276 55.091 54.840 -0.042 0.000 0.959 219 L CB 0.180 42.214 42.059 -0.042 0.000 1.321 219 L HN 0.540 nan 8.230 nan 0.000 0.555 220 G N 1.916 110.654 108.800 -0.105 0.000 3.273 220 G HA2 -0.218 3.751 3.960 0.014 0.000 0.325 220 G HA3 -0.218 3.751 3.960 0.014 0.000 0.325 220 G C -0.152 174.595 174.900 -0.254 0.000 0.960 220 G CA 0.331 45.279 45.100 -0.254 0.000 0.808 220 G HN 0.104 nan 8.290 nan 0.000 0.387 227 W N 2.114 123.411 121.300 -0.005 0.000 2.317 227 W HA -0.211 4.448 4.660 -0.002 0.000 0.318 227 W C 2.500 179.016 176.519 -0.005 0.000 1.227 227 W CA 3.504 60.846 57.345 -0.006 0.000 1.269 227 W CB -0.124 29.333 29.460 -0.005 0.000 1.155 227 W HN 0.535 nan 8.180 nan 0.000 0.484 228 V N -1.003 119.019 119.914 0.180 0.000 2.287 228 V HA -0.334 3.794 4.120 0.014 0.000 0.248 228 V C 1.905 177.880 176.094 -0.198 0.000 1.053 228 V CA 2.465 64.764 62.300 -0.001 0.000 1.027 228 V CB -1.329 30.594 31.823 0.166 0.000 0.646 228 V HN 0.158 nan 8.190 nan 0.000 0.447 229 D N -0.319 120.009 120.400 -0.121 0.000 2.183 229 D HA -0.159 4.490 4.640 0.014 0.000 0.203 229 D C 2.234 178.420 176.300 -0.189 0.000 0.969 229 D CA 1.540 55.469 54.000 -0.118 0.000 0.842 229 D CB -0.036 40.733 40.800 -0.052 0.000 0.957 229 D HN 0.620 nan 8.370 nan 0.000 0.484 230 Q N 0.221 119.869 119.800 -0.254 0.000 2.435 230 Q HA 0.001 4.349 4.340 0.014 0.000 0.207 230 Q C 0.693 176.467 176.000 -0.377 0.000 0.956 230 Q CA 0.505 56.146 55.803 -0.271 0.000 0.917 230 Q CB 0.326 28.922 28.738 -0.235 0.000 0.997 230 Q HN 0.095 nan 8.270 nan 0.000 0.497 231 N N 0.076 118.438 118.700 -0.563 0.000 2.282 231 N HA 0.126 4.874 4.740 0.014 0.000 0.240 231 N C -0.972 174.301 175.510 -0.395 0.000 1.182 231 N CA 0.001 52.675 53.050 -0.628 0.000 0.874 231 N CB 1.218 38.898 38.487 -1.344 0.000 1.126 231 N HN -0.045 nan 8.380 nan 0.000 0.516 232 S N 1.609 117.150 115.700 -0.264 0.000 2.616 232 S HA 0.426 4.904 4.470 0.014 0.000 0.277 232 S C -2.343 172.195 174.600 -0.105 0.000 1.234 232 S CA -0.891 57.222 58.200 -0.144 0.000 1.028 232 S CB 1.336 64.478 63.200 -0.097 0.000 0.988 232 S HN 0.049 nan 8.310 nan 0.000 0.522 233 P HA 0.083 nan 4.420 nan 0.000 0.261 233 P C -0.107 177.187 177.300 -0.009 0.000 1.183 233 P CA -0.166 62.919 63.100 -0.025 0.000 0.761 233 P CB 0.163 31.864 31.700 0.001 0.000 0.785 234 V N 2.347 122.249 119.914 -0.021 0.000 3.553 234 V HA 0.294 4.422 4.120 0.014 0.000 0.287 234 V C 1.357 177.513 176.094 0.104 0.000 1.111 234 V CA -0.443 61.837 62.300 -0.034 0.000 0.950 234 V CB -0.207 31.539 31.823 -0.128 0.000 1.243 234 V HN 0.316 nan 8.190 nan 0.000 0.443 235 L N 0.034 121.305 121.223 0.080 0.000 2.023 235 L HA 0.169 4.518 4.340 0.014 0.000 0.205 235 L C 1.712 178.578 176.870 -0.008 0.000 1.073 235 L CA 1.698 56.621 54.840 0.139 0.000 0.745 235 L CB -0.747 41.317 42.059 0.009 0.000 0.900 235 L HN 0.640 nan 8.230 nan 0.000 0.435 236 L N 0.523 121.719 121.223 -0.046 0.000 2.855 236 L HA 0.006 4.355 4.340 0.014 0.000 0.257 236 L C 0.650 177.506 176.870 -0.023 0.000 1.206 236 L CA 0.118 54.928 54.840 -0.050 0.000 1.042 236 L CB -0.879 41.147 42.059 -0.054 0.000 1.321 236 L HN 0.325 nan 8.230 nan 0.000 0.417 237 D N -0.902 119.503 120.400 0.009 0.000 2.479 237 D HA -0.014 4.635 4.640 0.014 0.000 0.221 237 D C 0.776 177.101 176.300 0.042 0.000 1.104 237 D CA 0.110 54.122 54.000 0.020 0.000 0.849 237 D CB 0.488 41.304 40.800 0.027 0.000 1.072 237 D HN 0.168 nan 8.370 nan 0.000 0.502 238 E N 3.190 123.430 120.200 0.067 0.000 2.694 238 E HA -0.064 4.294 4.350 0.014 0.000 0.250 238 E C -1.549 175.070 176.600 0.032 0.000 0.963 238 E CA -0.649 55.804 56.400 0.090 0.000 0.949 238 E CB 1.054 30.793 29.700 0.064 0.000 0.911 238 E HN 0.027 nan 8.360 nan 0.000 0.500 239 P HA -0.144 nan 4.420 nan 0.000 0.221 239 P C 1.103 178.410 177.300 0.011 0.000 1.150 239 P CA 0.570 63.683 63.100 0.021 0.000 0.800 239 P CB 0.225 31.940 31.700 0.025 0.000 0.787 240 V N -0.197 119.723 119.914 0.010 0.000 2.594 240 V HA -0.182 3.946 4.120 0.014 0.000 0.253 240 V C 2.609 178.685 176.094 -0.029 0.000 1.069 240 V CA 1.417 63.713 62.300 -0.006 0.000 1.082 240 V CB -0.898 30.918 31.823 -0.012 0.000 0.680 240 V HN 0.051 nan 8.190 nan 0.000 0.469 241 L N -0.479 120.718 121.223 -0.043 0.000 2.187 241 L HA 0.174 4.522 4.340 0.014 0.000 0.197 241 L C 2.748 179.601 176.870 -0.028 0.000 1.090 241 L CA 1.304 56.108 54.840 -0.059 0.000 0.781 241 L CB -1.369 40.637 42.059 -0.090 0.000 0.956 241 L HN 0.376 nan 8.230 nan 0.000 0.463 242 G N 0.691 109.479 108.800 -0.019 0.000 2.606 242 G HA2 -0.389 3.579 3.960 0.014 0.000 0.221 242 G HA3 -0.389 3.579 3.960 0.014 0.000 0.221 242 G C 1.744 176.646 174.900 0.003 0.000 1.152 242 G CA 1.682 46.777 45.100 -0.008 0.000 0.765 242 G HN 0.510 nan 8.290 nan 0.000 0.595 243 S N 0.204 115.910 115.700 0.010 0.000 2.329 243 S HA -0.035 4.443 4.470 0.014 0.000 0.215 243 S C 2.345 176.972 174.600 0.045 0.000 1.031 243 S CA 1.523 59.737 58.200 0.023 0.000 0.985 243 S CB -0.568 62.646 63.200 0.023 0.000 0.917 243 S HN 0.315 nan 8.310 nan 0.000 0.441 244 M N 1.826 121.457 119.600 0.051 0.000 2.331 244 M HA -0.137 4.351 4.480 0.014 0.000 0.260 244 M C 2.133 178.507 176.300 0.123 0.000 1.072 244 M CA 1.589 56.953 55.300 0.107 0.000 1.065 244 M CB -0.502 32.129 32.600 0.051 0.000 1.392 244 M HN 0.562 nan 8.290 nan 0.000 0.427 245 A N 0.216 123.061 122.820 0.041 0.000 1.929 245 A HA -0.144 4.184 4.320 0.014 0.000 0.216 245 A C 2.012 179.618 177.584 0.037 0.000 1.176 245 A CA 1.542 53.585 52.037 0.011 0.000 0.628 245 A CB -0.386 18.603 19.000 -0.019 0.000 0.816 245 A HN 0.556 nan 8.150 nan 0.000 0.444 246 K N -0.119 120.305 120.400 0.039 0.000 2.097 246 K HA -0.124 4.204 4.320 0.014 0.000 0.205 246 K C 2.114 178.738 176.600 0.040 0.000 1.050 246 K CA 1.349 57.651 56.287 0.025 0.000 0.938 246 K CB -0.142 32.367 32.500 0.015 0.000 0.718 246 K HN 0.488 nan 8.250 nan 0.000 0.442 247 K N 0.668 121.120 120.400 0.088 0.000 2.000 247 K HA -0.203 4.125 4.320 0.014 0.000 0.218 247 K C 1.325 177.921 176.600 -0.006 0.000 1.053 247 K CA 1.802 58.120 56.287 0.053 0.000 0.946 247 K CB -0.166 32.424 32.500 0.149 0.000 0.723 247 K HN 0.110 nan 8.250 nan 0.000 0.446 248 Y N 0.803 121.061 120.300 -0.070 0.000 2.477 248 Y HA 0.085 4.643 4.550 0.014 0.000 0.303 248 Y C 0.252 176.034 175.900 -0.196 0.000 1.202 248 Y CA 0.176 58.198 58.100 -0.130 0.000 1.282 248 Y CB -0.902 37.447 38.460 -0.185 0.000 1.071 248 Y HN 0.312 nan 8.280 nan 0.000 0.510 249 N N 1.504 120.200 118.700 -0.007 0.000 2.699 249 N HA -0.240 4.508 4.740 0.014 0.000 0.256 249 N C -0.870 174.571 175.510 -0.115 0.000 0.993 249 N CA 0.364 53.382 53.050 -0.053 0.000 0.759 249 N CB -0.327 38.128 38.487 -0.053 0.000 0.906 249 N HN 0.142 nan 8.380 nan 0.000 0.541 250 R N -0.792 119.624 120.500 -0.141 0.000 2.888 250 R HA 0.553 4.901 4.340 0.014 0.000 0.264 250 R C 0.003 176.233 176.300 -0.116 0.000 1.045 250 R CA -0.184 55.782 56.100 -0.224 0.000 0.962 250 R CB 0.498 30.485 30.300 -0.522 0.000 1.210 250 R HN 0.363 nan 8.270 nan 0.000 0.479 251 T N -1.841 112.661 114.554 -0.087 0.000 2.909 251 T HA 0.284 4.642 4.350 0.014 0.000 0.286 251 T C -1.881 172.799 174.700 -0.032 0.000 1.002 251 T CA -1.662 60.413 62.100 -0.042 0.000 1.074 251 T CB 1.607 70.462 68.868 -0.022 0.000 0.984 251 T HN 0.118 nan 8.240 nan 0.000 0.495 252 P HA -0.106 nan 4.420 nan 0.000 0.216 252 P C 1.680 178.966 177.300 -0.024 0.000 1.153 252 P CA 1.638 64.718 63.100 -0.032 0.000 0.858 252 P CB -0.227 31.451 31.700 -0.037 0.000 0.789 253 A N -0.962 121.848 122.820 -0.015 0.000 1.978 253 A HA -0.186 4.142 4.320 0.014 0.000 0.220 253 A C 2.186 179.782 177.584 0.020 0.000 1.170 253 A CA 1.488 53.521 52.037 -0.007 0.000 0.636 253 A CB -1.592 17.405 19.000 -0.004 0.000 0.810 253 A HN 0.142 nan 8.150 nan 0.000 0.448 254 L N -0.567 120.687 121.223 0.051 0.000 2.044 254 L HA -0.120 4.229 4.340 0.014 0.000 0.205 254 L C 2.349 179.331 176.870 0.187 0.000 1.075 254 L CA 0.543 55.466 54.840 0.139 0.000 0.747 254 L CB -0.463 41.720 42.059 0.208 0.000 0.903 254 L HN 0.266 nan 8.230 nan 0.000 0.435 255 I N 0.621 121.275 120.570 0.140 0.000 2.248 255 I HA -0.314 3.865 4.170 0.014 0.000 0.248 255 I C 2.804 178.936 176.117 0.025 0.000 1.107 255 I CA 1.773 63.119 61.300 0.077 0.000 1.373 255 I CB -1.419 36.562 38.000 -0.032 0.000 1.055 255 I HN 0.211 nan 8.210 nan 0.000 0.418 256 A N 0.721 123.544 122.820 0.005 0.000 1.898 256 A HA -0.127 4.201 4.320 0.014 0.000 0.216 256 A C 2.411 180.027 177.584 0.052 0.000 1.181 256 A CA 1.088 53.129 52.037 0.006 0.000 0.620 256 A CB -0.668 18.318 19.000 -0.024 0.000 0.819 256 A HN 0.369 nan 8.150 nan 0.000 0.442 257 L N -1.300 119.930 121.223 0.012 0.000 1.976 257 L HA -0.191 4.157 4.340 0.014 0.000 0.209 257 L C 2.765 179.572 176.870 -0.104 0.000 1.071 257 L CA 1.840 56.657 54.840 -0.039 0.000 0.746 257 L CB -0.611 41.413 42.059 -0.060 0.000 0.890 257 L HN 0.356 nan 8.230 nan 0.000 0.432 258 R N -0.086 120.311 120.500 -0.171 0.000 2.113 258 R HA -0.284 4.064 4.340 0.014 0.000 0.244 258 R C 2.314 178.505 176.300 -0.183 0.000 1.142 258 R CA 2.011 57.920 56.100 -0.318 0.000 0.953 258 R CB -1.200 28.740 30.300 -0.600 0.000 0.860 258 R HN 0.370 nan 8.270 nan 0.000 0.438 259 Y N 0.878 121.067 120.300 -0.186 0.000 2.114 259 Y HA -0.309 4.250 4.550 0.014 0.000 0.282 259 Y C 1.991 177.818 175.900 -0.121 0.000 1.165 259 Y CA 2.268 60.284 58.100 -0.140 0.000 1.148 259 Y CB -0.291 38.101 38.460 -0.112 0.000 0.972 259 Y HN 0.178 nan 8.280 nan 0.000 0.504 260 Q N 0.225 119.918 119.800 -0.177 0.000 2.124 260 Q HA -0.159 4.189 4.340 0.014 0.000 0.202 260 Q C 2.540 178.391 176.000 -0.249 0.000 0.977 260 Q CA 1.574 57.225 55.803 -0.253 0.000 0.850 260 Q CB -0.552 28.138 28.738 -0.080 0.000 0.901 260 Q HN 0.578 nan 8.270 nan 0.000 0.429 261 L N 0.532 121.631 121.223 -0.208 0.000 1.976 261 L HA -0.230 4.118 4.340 0.014 0.000 0.209 261 L C 2.315 179.072 176.870 -0.190 0.000 1.071 261 L CA 1.364 56.093 54.840 -0.185 0.000 0.746 261 L CB -0.393 41.539 42.059 -0.212 0.000 0.890 261 L HN 0.279 nan 8.230 nan 0.000 0.432 262 Q N -0.443 119.225 119.800 -0.219 0.000 2.515 262 Q HA -0.179 4.169 4.340 0.014 0.000 0.215 262 Q C 1.725 177.607 176.000 -0.197 0.000 0.983 262 Q CA 0.802 56.492 55.803 -0.187 0.000 0.905 262 Q CB 0.006 28.640 28.738 -0.173 0.000 0.961 262 Q HN 0.430 nan 8.270 nan 0.000 0.503 263 R N -1.019 119.329 120.500 -0.255 0.000 2.317 263 R HA 0.102 4.451 4.340 0.014 0.000 0.208 263 R C 0.890 177.091 176.300 -0.165 0.000 0.914 263 R CA 0.484 56.438 56.100 -0.244 0.000 1.060 263 R CB 0.595 30.680 30.300 -0.358 0.000 1.015 263 R HN 0.267 nan 8.270 nan 0.000 0.498 264 G N 1.682 110.399 108.800 -0.138 0.000 2.147 264 G HA2 -0.259 3.709 3.960 0.014 0.000 0.244 264 G HA3 -0.259 3.709 3.960 0.014 0.000 0.244 264 G C 0.071 174.919 174.900 -0.088 0.000 1.005 264 G CA -0.187 44.855 45.100 -0.097 0.000 0.713 264 G HN 0.232 nan 8.290 nan 0.000 0.515 265 I N 0.629 121.136 120.570 -0.105 0.000 2.353 265 I HA 0.333 4.511 4.170 0.014 0.000 0.293 265 I C 0.788 176.874 176.117 -0.050 0.000 0.992 265 I CA -1.064 60.186 61.300 -0.083 0.000 1.268 265 I CB 1.774 39.708 38.000 -0.111 0.000 1.387 265 I HN -0.145 nan 8.210 nan 0.000 0.478 266 V N 7.175 127.079 119.914 -0.016 0.000 2.439 266 V HA 0.077 4.205 4.120 0.014 0.000 0.271 266 V C 0.248 176.359 176.094 0.027 0.000 1.040 266 V CA -0.410 61.906 62.300 0.026 0.000 1.002 266 V CB 1.122 32.978 31.823 0.054 0.000 1.000 266 V HN 0.531 nan 8.190 nan 0.000 0.477 267 V N 6.133 126.057 119.914 0.017 0.000 2.394 267 V HA 0.630 4.758 4.120 0.014 0.000 0.282 267 V C -0.191 175.898 176.094 -0.008 0.000 1.031 267 V CA -0.498 61.803 62.300 0.002 0.000 0.881 267 V CB 1.297 33.107 31.823 -0.022 0.000 0.982 267 V HN 0.640 nan 8.190 nan 0.000 0.451 268 L N 4.175 125.387 121.223 -0.018 0.000 2.488 268 L HA 0.694 5.042 4.340 0.014 0.000 0.249 268 L C 0.216 177.038 176.870 -0.081 0.000 1.151 268 L CA -0.447 54.338 54.840 -0.092 0.000 0.806 268 L CB 1.304 43.328 42.059 -0.059 0.000 1.261 268 L HN 1.014 nan 8.230 nan 0.000 0.484 269 N N -1.327 117.262 118.700 -0.185 0.000 4.455 269 N HA 0.329 5.078 4.740 0.014 0.000 0.204 269 N C -1.459 173.766 175.510 -0.476 0.000 1.182 269 N CA -0.111 52.821 53.050 -0.197 0.000 0.916 269 N CB 1.238 39.695 38.487 -0.049 0.000 1.543 269 N HN 0.762 nan 8.380 nan 0.000 0.536 270 T N -1.129 113.157 114.554 -0.446 0.000 2.802 270 T HA 0.838 5.196 4.350 0.014 0.000 0.311 270 T C -1.287 173.252 174.700 -0.268 0.000 1.405 270 T CA -0.534 61.137 62.100 -0.716 0.000 1.016 270 T CB 1.296 69.667 68.868 -0.828 0.000 1.352 270 T HN 0.751 nan 8.240 nan 0.000 0.498 271 S N -0.494 115.135 115.700 -0.118 0.000 2.578 271 S HA 0.511 4.989 4.470 0.014 0.000 0.272 271 S C -0.490 174.160 174.600 0.085 0.000 1.145 271 S CA -0.861 57.346 58.200 0.011 0.000 0.835 271 S CB 1.144 64.383 63.200 0.065 0.000 1.104 271 S HN 0.791 nan 8.310 nan 0.000 0.458 272 L N 1.713 122.961 121.223 0.041 0.000 2.616 272 L HA 0.380 4.728 4.340 0.014 0.000 0.229 272 L C 0.251 177.148 176.870 0.046 0.000 1.110 272 L CA 0.121 54.989 54.840 0.047 0.000 0.884 272 L CB 0.023 42.090 42.059 0.013 0.000 1.115 272 L HN 0.319 nan 8.230 nan 0.000 0.481 273 K N 1.374 121.802 120.400 0.046 0.000 2.264 273 K HA 0.074 4.403 4.320 0.014 0.000 0.277 273 K C 0.694 177.326 176.600 0.053 0.000 1.067 273 K CA 0.003 56.314 56.287 0.040 0.000 0.900 273 K CB 1.762 34.279 32.500 0.030 0.000 1.124 273 K HN 0.059 nan 8.250 nan 0.000 0.469 274 E N 2.990 123.216 120.200 0.043 0.000 2.171 274 E HA -0.236 4.122 4.350 0.014 0.000 0.197 274 E C 0.544 177.175 176.600 0.052 0.000 0.997 274 E CA 1.534 57.960 56.400 0.044 0.000 0.810 274 E CB 0.359 30.077 29.700 0.031 0.000 0.738 274 E HN 0.531 nan 8.360 nan 0.000 0.467 275 E N -0.270 119.956 120.200 0.043 0.000 2.153 275 E HA -0.173 4.185 4.350 0.014 0.000 0.194 275 E C 2.197 178.828 176.600 0.052 0.000 0.988 275 E CA 0.765 57.190 56.400 0.042 0.000 0.811 275 E CB 0.036 29.754 29.700 0.030 0.000 0.746 275 E HN 0.259 nan 8.360 nan 0.000 0.466 276 R N 0.151 120.687 120.500 0.059 0.000 2.112 276 R HA 0.092 4.440 4.340 0.014 0.000 0.216 276 R C 2.427 178.795 176.300 0.113 0.000 1.080 276 R CA 0.365 56.506 56.100 0.069 0.000 0.996 276 R CB -0.095 30.238 30.300 0.054 0.000 0.902 276 R HN 0.129 nan 8.270 nan 0.000 0.449 277 I N 1.628 122.279 120.570 0.135 0.000 2.151 277 I HA -0.352 3.827 4.170 0.014 0.000 0.243 277 I C 2.106 178.374 176.117 0.251 0.000 1.080 277 I CA 1.659 63.086 61.300 0.212 0.000 1.339 277 I CB -0.206 37.878 38.000 0.141 0.000 1.039 277 I HN 0.168 nan 8.210 nan 0.000 0.409 278 K N 0.438 120.930 120.400 0.154 0.000 2.002 278 K HA -0.254 4.074 4.320 0.014 0.000 0.209 278 K C 2.008 178.671 176.600 0.105 0.000 1.048 278 K CA 1.691 58.050 56.287 0.120 0.000 0.930 278 K CB -0.386 32.160 32.500 0.076 0.000 0.714 278 K HN 0.339 nan 8.250 nan 0.000 0.438 279 E N 1.675 121.930 120.200 0.091 0.000 2.208 279 E HA -0.261 4.098 4.350 0.014 0.000 0.202 279 E C 1.303 177.952 176.600 0.083 0.000 1.014 279 E CA 1.498 57.943 56.400 0.075 0.000 0.819 279 E CB -0.163 29.573 29.700 0.060 0.000 0.735 279 E HN 0.373 nan 8.360 nan 0.000 0.469 280 N N -0.640 118.132 118.700 0.119 0.000 2.453 280 N HA -0.087 4.662 4.740 0.014 0.000 0.183 280 N C 1.520 177.047 175.510 0.027 0.000 1.041 280 N CA 0.519 53.636 53.050 0.112 0.000 0.900 280 N CB -0.003 38.619 38.487 0.225 0.000 0.961 280 N HN 0.250 nan 8.380 nan 0.000 0.443 281 M N 0.765 120.371 119.600 0.010 0.000 2.476 281 M HA -0.073 4.416 4.480 0.014 0.000 0.262 281 M C 1.612 177.944 176.300 0.054 0.000 1.079 281 M CA 1.110 56.397 55.300 -0.021 0.000 1.104 281 M CB -0.515 32.075 32.600 -0.017 0.000 1.409 281 M HN 0.190 nan 8.290 nan 0.000 0.467 282 Q N -0.563 119.275 119.800 0.065 0.000 2.368 282 Q HA -0.130 4.218 4.340 0.014 0.000 0.210 282 Q C 1.997 178.082 176.000 0.142 0.000 0.982 282 Q CA 0.864 56.744 55.803 0.127 0.000 0.884 282 Q CB -0.289 28.523 28.738 0.123 0.000 0.933 282 Q HN 0.341 nan 8.270 nan 0.000 0.460 283 V N 0.071 119.939 119.914 -0.077 0.000 2.794 283 V HA -0.233 3.895 4.120 0.014 0.000 0.260 283 V C 1.069 176.899 176.094 -0.440 0.000 1.103 283 V CA 1.560 63.683 62.300 -0.296 0.000 1.125 283 V CB -0.374 31.142 31.823 -0.512 0.000 0.702 283 V HN 0.299 nan 8.190 nan 0.000 0.494 284 F N 0.002 119.953 119.950 0.002 0.000 2.776 284 F HA 0.240 4.776 4.527 0.014 0.000 0.300 284 F C 2.109 177.942 175.800 0.054 0.000 1.116 284 F CA 0.305 58.298 58.000 -0.012 0.000 1.375 284 F CB -0.161 38.882 39.000 0.073 0.000 1.109 284 F HN 0.243 nan 8.300 nan 0.000 0.585 285 E N 0.013 120.392 120.200 0.297 0.000 2.502 285 E HA 0.041 4.399 4.350 0.014 0.000 0.194 285 E C -0.492 176.359 176.600 0.418 0.000 1.062 285 E CA 0.217 56.809 56.400 0.320 0.000 0.867 285 E CB 0.101 29.974 29.700 0.288 0.000 0.888 285 E HN 0.358 nan 8.360 nan 0.000 0.510 286 F N -1.728 118.265 119.950 0.072 0.000 2.741 286 F HA 0.443 4.978 4.527 0.013 0.000 0.311 286 F C -1.635 174.200 175.800 0.058 0.000 1.149 286 F CA -1.371 56.678 58.000 0.082 0.000 0.930 286 F CB 0.900 39.970 39.000 0.116 0.000 1.312 286 F HN -0.373 nan 8.300 nan 0.000 0.450 287 Q N 1.599 121.467 119.800 0.113 0.000 2.399 287 Q HA 0.755 5.103 4.340 0.014 0.000 0.276 287 Q C -1.559 174.547 176.000 0.176 0.000 1.098 287 Q CA -1.134 54.664 55.803 -0.010 0.000 0.827 287 Q CB 3.263 32.025 28.738 0.040 0.000 1.386 287 Q HN 0.698 nan 8.270 nan 0.000 0.443 288 L N 1.408 122.663 121.223 0.053 0.000 2.295 288 L HA 0.400 4.748 4.340 0.014 0.000 0.285 288 L C 0.233 177.208 176.870 0.175 0.000 1.035 288 L CA -0.708 54.209 54.840 0.129 0.000 0.806 288 L CB 1.618 43.662 42.059 -0.026 0.000 1.214 288 L HN 0.729 nan 8.230 nan 0.000 0.426 289 S N 0.536 116.401 115.700 0.276 0.000 2.569 289 S HA -0.022 4.456 4.470 0.014 0.000 0.274 289 S C 1.295 175.960 174.600 0.109 0.000 1.353 289 S CA -0.133 58.166 58.200 0.166 0.000 1.023 289 S CB 1.087 64.382 63.200 0.157 0.000 0.876 289 S HN 0.773 nan 8.310 nan 0.000 0.540 290 S N 0.797 116.539 115.700 0.070 0.000 2.399 290 S HA -0.165 4.313 4.470 0.014 0.000 0.231 290 S C 1.450 176.083 174.600 0.055 0.000 1.022 290 S CA 1.106 59.335 58.200 0.049 0.000 0.983 290 S CB -0.712 62.507 63.200 0.031 0.000 0.803 290 S HN 0.821 nan 8.310 nan 0.000 0.480 291 E N 1.028 121.265 120.200 0.061 0.000 2.152 291 E HA -0.112 4.246 4.350 0.014 0.000 0.192 291 E C 1.452 178.093 176.600 0.069 0.000 0.983 291 E CA 1.089 57.523 56.400 0.057 0.000 0.818 291 E CB -0.142 29.588 29.700 0.051 0.000 0.758 291 E HN 0.603 nan 8.360 nan 0.000 0.467 292 D N 0.270 120.730 120.400 0.100 0.000 2.149 292 D HA -0.103 4.545 4.640 0.014 0.000 0.201 292 D C 1.950 178.296 176.300 0.078 0.000 0.972 292 D CA 0.699 54.760 54.000 0.102 0.000 0.835 292 D CB 0.046 40.949 40.800 0.171 0.000 0.966 292 D HN 0.132 nan 8.370 nan 0.000 0.476 293 M N 0.767 120.426 119.600 0.098 0.000 2.149 293 M HA -0.134 4.354 4.480 0.014 0.000 0.261 293 M C 1.907 178.286 176.300 0.132 0.000 1.064 293 M CA 1.250 56.637 55.300 0.146 0.000 1.102 293 M CB -0.629 32.034 32.600 0.104 0.000 1.369 293 M HN -0.037 nan 8.290 nan 0.000 0.408 294 K N -0.534 119.911 120.400 0.076 0.000 2.288 294 K HA -0.038 4.290 4.320 0.014 0.000 0.201 294 K C 1.959 178.579 176.600 0.033 0.000 1.048 294 K CA 0.672 56.991 56.287 0.053 0.000 0.956 294 K CB 0.012 32.533 32.500 0.036 0.000 0.746 294 K HN 0.155 nan 8.250 nan 0.000 0.461 295 V N 1.539 121.467 119.914 0.024 0.000 2.379 295 V HA -0.181 3.948 4.120 0.014 0.000 0.245 295 V C 2.069 178.131 176.094 -0.052 0.000 1.044 295 V CA 1.404 63.702 62.300 -0.003 0.000 1.036 295 V CB -0.347 31.479 31.823 0.005 0.000 0.664 295 V HN 0.264 nan 8.190 nan 0.000 0.453 296 L N -0.262 120.897 121.223 -0.108 0.000 2.141 296 L HA -0.123 4.225 4.340 0.014 0.000 0.209 296 L C 2.217 178.929 176.870 -0.264 0.000 1.094 296 L CA 1.250 55.898 54.840 -0.321 0.000 0.763 296 L CB -0.762 40.885 42.059 -0.688 0.000 0.908 296 L HN 0.343 nan 8.230 nan 0.000 0.437 297 D N 0.529 120.907 120.400 -0.036 0.000 2.309 297 D HA -0.109 4.539 4.640 0.014 0.000 0.212 297 D C 1.904 178.206 176.300 0.003 0.000 0.968 297 D CA 1.326 55.360 54.000 0.056 0.000 0.882 297 D CB 0.016 40.873 40.800 0.095 0.000 0.918 297 D HN 0.388 nan 8.370 nan 0.000 0.503 298 G N -0.135 108.654 108.800 -0.019 0.000 3.141 298 G HA2 0.103 4.071 3.960 0.014 0.000 0.218 298 G HA3 0.103 4.071 3.960 0.014 0.000 0.218 298 G C 1.458 176.358 174.900 0.000 0.000 1.170 298 G CA -0.216 44.880 45.100 -0.007 0.000 0.769 298 G HN 0.211 nan 8.290 nan 0.000 0.546 299 L N -0.399 120.816 121.223 -0.014 0.000 2.416 299 L HA 0.165 4.513 4.340 0.014 0.000 0.216 299 L C 1.200 178.158 176.870 0.146 0.000 1.098 299 L CA -0.428 54.449 54.840 0.061 0.000 0.840 299 L CB -0.229 41.821 42.059 -0.014 0.000 0.981 299 L HN 0.130 nan 8.230 nan 0.000 0.462 300 N N 2.120 120.861 118.700 0.068 0.000 2.232 300 N HA -0.172 4.576 4.740 0.014 0.000 0.251 300 N C 0.626 176.167 175.510 0.053 0.000 1.242 300 N CA 0.761 53.851 53.050 0.066 0.000 0.837 300 N CB 0.347 38.838 38.487 0.007 0.000 1.079 300 N HN 0.248 nan 8.380 nan 0.000 0.461 301 R N 0.818 121.336 120.500 0.030 0.000 2.493 301 R HA 0.201 4.549 4.340 0.014 0.000 0.404 301 R C -0.335 175.929 176.300 -0.061 0.000 0.834 301 R CA -0.567 55.512 56.100 -0.035 0.000 1.056 301 R CB -1.252 28.989 30.300 -0.098 0.000 1.620 301 R HN 0.493 nan 8.270 nan 0.000 0.570 302 N N 1.247 119.915 118.700 -0.054 0.000 2.716 302 N HA -0.210 4.538 4.740 0.014 0.000 0.250 302 N C -0.703 174.748 175.510 -0.098 0.000 1.033 302 N CA 1.242 54.249 53.050 -0.072 0.000 0.727 302 N CB -0.480 37.979 38.487 -0.046 0.000 0.950 302 N HN 0.520 nan 8.380 nan 0.000 0.541 303 M N 0.797 120.323 119.600 -0.122 0.000 2.664 303 M HA 0.164 4.653 4.480 0.014 0.000 0.332 303 M C 0.146 176.293 176.300 -0.255 0.000 1.354 303 M CA -0.209 54.954 55.300 -0.229 0.000 1.399 303 M CB 0.297 32.674 32.600 -0.371 0.000 1.224 303 M HN 0.122 nan 8.290 nan 0.000 0.479 304 R N 2.805 123.199 120.500 -0.178 0.000 2.272 304 R HA 0.092 4.440 4.340 0.014 0.000 0.334 304 R C -0.511 175.773 176.300 -0.027 0.000 1.117 304 R CA 0.018 56.038 56.100 -0.133 0.000 0.966 304 R CB 0.226 30.400 30.300 -0.210 0.000 1.049 304 R HN 0.691 nan 8.270 nan 0.000 0.477 305 Y N 3.726 124.098 120.300 0.120 0.000 2.439 305 Y HA 0.025 4.583 4.550 0.014 0.000 0.292 305 Y C 0.416 176.384 175.900 0.113 0.000 1.130 305 Y CA 0.548 58.701 58.100 0.089 0.000 1.254 305 Y CB 0.401 38.888 38.460 0.045 0.000 1.000 305 Y HN 0.433 nan 8.280 nan 0.000 0.554 306 I N 1.927 122.660 120.570 0.273 0.000 2.595 306 I HA 0.208 4.387 4.170 0.014 0.000 0.275 306 I C -1.864 174.384 176.117 0.218 0.000 1.092 306 I CA -1.456 60.017 61.300 0.288 0.000 1.145 306 I CB 1.650 39.886 38.000 0.393 0.000 1.276 306 I HN -0.179 nan 8.210 nan 0.000 0.497 307 P HA 0.124 nan 4.420 nan 0.000 0.240 307 P C 0.661 178.451 177.300 0.818 0.000 1.190 307 P CA 0.454 63.801 63.100 0.412 0.000 0.781 307 P CB 0.651 32.639 31.700 0.480 0.000 0.931 308 A N -0.206 123.000 122.820 0.643 0.000 2.914 308 A HA -0.121 4.208 4.320 0.014 0.000 0.280 308 A C 1.677 179.648 177.584 0.646 0.000 1.447 308 A CA 0.718 53.151 52.037 0.661 0.000 0.759 308 A CB -2.349 17.023 19.000 0.620 0.000 1.034 308 A HN 0.398 nan 8.150 nan 0.000 0.529 309 A N -0.178 122.911 122.820 0.449 0.000 1.923 309 A HA -0.231 4.097 4.320 0.014 0.000 0.222 309 A C 1.916 179.588 177.584 0.146 0.000 1.258 309 A CA 2.435 54.620 52.037 0.248 0.000 0.670 309 A CB -0.551 18.550 19.000 0.168 0.000 0.834 309 A HN 1.944 nan 8.150 nan 0.000 0.470 310 I N -2.018 118.629 120.570 0.128 0.000 2.730 310 I HA -0.212 3.966 4.170 0.014 0.000 0.266 310 I C 1.489 177.521 176.117 -0.141 0.000 1.228 310 I CA 1.318 62.601 61.300 -0.029 0.000 1.445 310 I CB -0.326 37.631 38.000 -0.072 0.000 1.102 310 I HN 0.332 nan 8.210 nan 0.000 0.464 311 F N -0.761 119.275 119.950 0.142 0.000 2.653 311 F HA 0.115 4.651 4.527 0.015 0.000 0.288 311 F C 2.076 177.824 175.800 -0.087 0.000 1.121 311 F CA -0.100 57.965 58.000 0.108 0.000 1.384 311 F CB -0.422 38.606 39.000 0.047 0.000 1.115 311 F HN -0.234 nan 8.300 nan 0.000 0.599 312 K N 0.439 120.657 120.400 -0.303 0.000 2.324 312 K HA -0.287 4.041 4.320 0.014 0.000 0.215 312 K C 1.892 178.269 176.600 -0.371 0.000 0.924 312 K CA 1.908 57.701 56.287 -0.824 0.000 0.953 312 K CB -1.624 30.552 32.500 -0.540 0.000 1.058 312 K HN 0.414 nan 8.250 nan 0.000 0.504 313 G N 1.185 109.976 108.800 -0.016 0.000 3.234 313 G HA2 -0.124 3.844 3.960 0.014 0.000 0.221 313 G HA3 -0.124 3.844 3.960 0.014 0.000 0.221 313 G C 0.251 175.275 174.900 0.206 0.000 1.229 313 G CA -0.152 45.024 45.100 0.126 0.000 0.909 313 G HN 0.332 nan 8.290 nan 0.000 0.510 314 H N 0.736 119.663 119.070 -0.239 0.000 2.527 314 H HA 0.217 4.781 4.556 0.013 0.000 0.321 314 H C -1.575 173.581 175.328 -0.287 0.000 1.087 314 H CA -1.912 53.691 56.048 -0.742 0.000 1.337 314 H CB 2.190 31.297 29.762 -1.092 0.000 1.440 314 H HN -0.087 nan 8.280 nan 0.000 0.490 315 P HA -0.168 nan 4.420 nan 0.000 0.218 315 P C 0.208 177.509 177.300 0.002 0.000 1.147 315 P CA 1.573 64.577 63.100 -0.160 0.000 0.827 315 P CB 0.365 31.897 31.700 -0.280 0.000 0.778 316 N N -3.619 115.218 118.700 0.228 0.000 2.234 316 N HA 0.077 4.825 4.740 0.014 0.000 0.227 316 N C -0.685 174.767 175.510 -0.096 0.000 1.151 316 N CA -0.461 52.597 53.050 0.014 0.000 0.865 316 N CB -0.303 38.127 38.487 -0.096 0.000 1.066 316 N HN 0.082 nan 8.380 nan 0.000 0.515 317 W N 3.560 124.739 121.300 -0.202 0.000 2.476 317 W HA 0.010 4.679 4.660 0.014 0.000 0.338 317 W C -1.381 174.930 176.519 -0.347 0.000 1.328 317 W CA -1.363 55.807 57.345 -0.291 0.000 1.300 317 W CB 0.712 30.096 29.460 -0.126 0.000 1.252 317 W HN 0.163 nan 8.180 nan 0.000 0.568 318 P HA -0.120 nan 4.420 nan 0.000 0.236 318 P C 0.662 177.482 177.300 -0.801 0.000 1.177 318 P CA 1.164 63.747 63.100 -0.862 0.000 0.773 318 P CB 0.089 31.197 31.700 -0.987 0.000 0.878 319 F N -0.885 118.490 119.950 -0.957 0.000 2.645 319 F HA 0.273 4.807 4.527 0.013 0.000 0.300 319 F C 2.046 177.625 175.800 -0.368 0.000 1.115 319 F CA -0.561 56.940 58.000 -0.833 0.000 1.355 319 F CB -1.057 37.200 39.000 -1.238 0.000 1.026 319 F HN -0.159 nan 8.300 nan 0.000 0.536 320 L N -0.496 120.764 121.223 0.062 0.000 2.162 320 L HA 0.064 4.412 4.340 0.014 0.000 0.205 320 L C 0.244 177.188 176.870 0.122 0.000 1.086 320 L CA 0.693 55.696 54.840 0.271 0.000 0.778 320 L CB -0.065 42.179 42.059 0.307 0.000 0.928 320 L HN -0.075 nan 8.230 nan 0.000 0.446 321 D N -0.227 120.193 120.400 0.035 0.000 2.357 321 D HA -0.096 4.552 4.640 0.014 0.000 0.242 321 D C 0.898 177.224 176.300 0.043 0.000 1.153 321 D CA 0.163 54.164 54.000 0.002 0.000 0.918 321 D CB 0.609 41.358 40.800 -0.084 0.000 1.181 321 D HN 0.124 nan 8.370 nan 0.000 0.435 322 E N 0.256 120.491 120.200 0.059 0.000 2.160 322 E HA -0.189 4.169 4.350 0.014 0.000 0.195 322 E C -0.338 176.418 176.600 0.260 0.000 0.991 322 E CA 1.112 57.603 56.400 0.151 0.000 0.810 322 E CB 0.141 29.965 29.700 0.207 0.000 0.742 322 E HN 0.582 nan 8.360 nan 0.000 0.466 323 Y N 0.000 120.309 120.300 0.015 0.000 2.660 323 Y HA 0.000 4.558 4.550 0.013 0.000 0.201 323 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 323 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758