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_B 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 YGVLGTQRYG 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 0.000 175.275 175.328 -0.089 0.000 0.993 6 H CA 0.000 55.906 56.048 -0.237 0.000 1.023 6 H CB 0.000 29.549 29.762 -0.355 0.000 1.292 7 C N 1.393 120.733 119.300 0.067 0.000 3.256 7 C HA 0.838 5.297 4.460 -0.000 0.000 0.361 7 C C 0.207 175.298 174.990 0.168 0.000 1.665 7 C CA -0.810 58.270 59.018 0.102 0.000 1.445 7 C CB 2.585 30.376 27.740 0.085 0.000 2.144 7 C HN 0.613 nan 8.230 nan 0.000 0.448 8 V N 0.388 120.447 119.914 0.241 0.000 3.216 8 V HA 0.669 4.789 4.120 -0.000 0.000 0.302 8 V C -1.856 174.335 176.094 0.161 0.000 1.286 8 V CA -0.528 61.892 62.300 0.200 0.000 1.048 8 V CB 2.030 33.889 31.823 0.060 0.000 1.081 8 V HN 0.868 nan 8.190 nan 0.000 0.442 9 I N 3.679 124.194 120.570 -0.091 0.000 2.441 9 I HA 0.526 4.696 4.170 -0.000 0.000 0.295 9 I C -0.731 175.224 176.117 -0.270 0.000 0.994 9 I CA -0.842 60.154 61.300 -0.506 0.000 1.144 9 I CB 1.474 38.929 38.000 -0.908 0.000 1.314 9 I HN 0.651 nan 8.210 nan 0.000 0.445 10 L N 5.973 127.052 121.223 -0.242 0.000 2.375 10 L HA 0.240 4.579 4.340 -0.000 0.000 0.271 10 L C 1.186 177.987 176.870 -0.115 0.000 1.107 10 L CA -0.574 54.197 54.840 -0.116 0.000 0.806 10 L CB 0.737 42.773 42.059 -0.038 0.000 1.146 10 L HN 0.691 nan 8.230 nan 0.000 0.447 11 N N 0.311 118.973 118.700 -0.062 0.000 2.586 11 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 11 N C 0.606 176.106 175.510 -0.015 0.000 1.085 11 N CA 1.008 54.034 53.050 -0.041 0.000 0.921 11 N CB -0.408 38.070 38.487 -0.016 0.000 0.954 11 N HN 0.688 nan 8.380 nan 0.000 0.448 12 D N -1.655 118.732 120.400 -0.021 0.000 2.525 12 D HA 0.183 4.823 4.640 -0.000 0.000 0.229 12 D C 1.150 177.426 176.300 -0.040 0.000 1.202 12 D CA -0.068 53.930 54.000 -0.004 0.000 0.828 12 D CB -0.525 40.268 40.800 -0.011 0.000 1.008 12 D HN 0.282 nan 8.370 nan 0.000 0.493 13 G N 0.479 109.225 108.800 -0.091 0.000 2.212 13 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.266 13 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.266 13 G C 0.300 175.091 174.900 -0.182 0.000 0.978 13 G CA 0.089 45.112 45.100 -0.128 0.000 0.632 13 G HN 0.473 nan 8.290 nan 0.000 0.537 14 N N -0.350 118.267 118.700 -0.138 0.000 2.493 14 N HA 0.621 5.361 4.740 -0.000 0.000 0.275 14 N C -0.682 174.711 175.510 -0.195 0.000 1.186 14 N CA 0.054 53.073 53.050 -0.051 0.000 0.978 14 N CB 0.576 39.107 38.487 0.074 0.000 1.184 14 N HN 0.067 nan 8.380 nan 0.000 0.487 15 F N 0.849 120.862 119.950 0.106 0.000 2.469 15 F HA 0.514 5.041 4.527 -0.000 0.000 0.332 15 F C 0.577 176.419 175.800 0.071 0.000 1.103 15 F CA -0.728 57.311 58.000 0.065 0.000 0.979 15 F CB 1.504 40.528 39.000 0.040 0.000 1.137 15 F HN 0.160 nan 8.300 nan 0.000 0.463 16 I N 4.682 125.288 120.570 0.060 0.000 2.569 16 I HA 0.516 4.686 4.170 -0.000 0.000 0.296 16 I C -2.718 173.258 176.117 -0.236 0.000 1.028 16 I CA -2.811 58.253 61.300 -0.392 0.000 1.082 16 I CB 2.538 40.126 38.000 -0.687 0.000 1.264 16 I HN 0.275 nan 8.210 nan 0.000 0.429 17 P HA 0.022 nan 4.420 nan 0.000 0.276 17 P C 0.919 178.258 177.300 0.065 0.000 1.243 17 P CA -0.275 62.821 63.100 -0.005 0.000 0.768 17 P CB 0.978 32.755 31.700 0.128 0.000 0.856 18 V N 3.185 123.170 119.914 0.118 0.000 2.568 18 V HA -0.126 3.993 4.120 -0.000 0.000 0.253 18 V C 0.647 176.840 176.094 0.164 0.000 1.072 18 V CA 1.529 63.906 62.300 0.128 0.000 1.084 18 V CB -0.862 31.050 31.823 0.149 0.000 0.676 18 V HN 0.306 nan 8.190 nan 0.000 0.469 19 L N 1.193 122.550 121.223 0.223 0.000 2.341 19 L HA 0.925 5.265 4.340 -0.000 0.000 0.278 19 L C 0.067 177.047 176.870 0.182 0.000 1.005 19 L CA 0.348 55.287 54.840 0.165 0.000 0.818 19 L CB 1.225 43.345 42.059 0.102 0.000 1.259 19 L HN 0.255 nan 8.230 nan 0.000 0.418 20 G N 2.957 111.773 108.800 0.027 0.000 2.574 20 G HA2 0.509 4.468 3.960 -0.000 0.000 0.299 20 G HA3 0.509 4.468 3.960 -0.000 0.000 0.299 20 G C -2.026 172.822 174.900 -0.088 0.000 1.298 20 G CA -0.502 44.373 45.100 -0.376 0.000 0.952 20 G HN 0.438 nan 8.290 nan 0.000 0.477 21 F N 1.510 121.214 119.950 -0.410 0.000 2.427 21 F HA 0.659 5.186 4.527 -0.000 0.000 0.346 21 F C 0.638 176.306 175.800 -0.221 0.000 1.120 21 F CA -0.696 57.029 58.000 -0.458 0.000 1.033 21 F CB 1.580 40.017 39.000 -0.938 0.000 1.126 21 F HN 0.615 nan 8.300 nan 0.000 0.462 22 G N 2.312 110.699 108.800 -0.689 0.000 2.444 22 G HA2 0.390 4.349 3.960 -0.000 0.000 0.268 22 G HA3 0.390 4.349 3.960 -0.000 0.000 0.268 22 G C 0.317 174.954 174.900 -0.438 0.000 1.203 22 G CA -0.047 44.809 45.100 -0.407 0.000 0.835 22 G HN 0.796 nan 8.290 nan 0.000 0.543 23 T N -1.654 112.856 114.554 -0.074 0.000 3.085 23 T HA 0.523 4.873 4.350 -0.000 0.000 0.264 23 T C 0.958 175.618 174.700 -0.067 0.000 1.019 23 T CA 0.363 62.492 62.100 0.048 0.000 0.910 23 T CB 0.398 69.433 68.868 0.278 0.000 1.059 23 T HN 0.789 nan 8.240 nan 0.000 0.542 24 A N 1.769 124.371 122.820 -0.364 0.000 2.440 24 A HA 0.680 5.000 4.320 -0.000 0.000 0.251 24 A C -0.071 177.324 177.584 -0.315 0.000 1.089 24 A CA -0.430 51.218 52.037 -0.649 0.000 0.779 24 A CB 0.067 18.365 19.000 -1.170 0.000 1.022 24 A HN 0.582 nan 8.150 nan 0.000 0.492 25 L N 2.700 123.800 121.223 -0.206 0.000 2.322 25 L HA 0.478 4.818 4.340 -0.000 0.000 0.269 25 L C -1.976 174.834 176.870 -0.100 0.000 1.012 25 L CA -2.062 52.708 54.840 -0.116 0.000 0.815 25 L CB 1.357 43.380 42.059 -0.060 0.000 1.295 25 L HN 0.493 nan 8.230 nan 0.000 0.438 26 P HA 0.051 nan 4.420 nan 0.000 0.271 26 P C 0.523 177.800 177.300 -0.039 0.000 1.233 26 P CA -0.553 62.517 63.100 -0.049 0.000 0.789 26 P CB 0.601 32.280 31.700 -0.035 0.000 0.951 27 L N 1.258 122.463 121.223 -0.031 0.000 2.081 27 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 27 L C 1.673 178.529 176.870 -0.022 0.000 1.080 27 L CA 2.084 56.907 54.840 -0.028 0.000 0.754 27 L CB -0.825 41.219 42.059 -0.026 0.000 0.893 27 L HN 0.383 nan 8.230 nan 0.000 0.433 28 E N -1.200 118.989 120.200 -0.018 0.000 2.004 28 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 28 E C 1.071 177.661 176.600 -0.018 0.000 0.987 28 E CA 0.776 57.167 56.400 -0.015 0.000 0.822 28 E CB -1.055 28.639 29.700 -0.011 0.000 0.779 28 E HN 0.339 nan 8.360 nan 0.000 0.458 29 C N 3.542 122.829 119.300 -0.021 0.000 1.842 29 C HA -0.071 4.389 4.460 -0.000 0.000 0.412 29 C C -2.009 172.961 174.990 -0.033 0.000 1.526 29 C CA -0.967 58.035 59.018 -0.027 0.000 1.520 29 C CB -0.971 26.751 27.740 -0.030 0.000 2.734 29 C HN 0.276 nan 8.230 nan 0.000 0.564 30 P HA 0.125 nan 4.420 nan 0.000 0.271 30 P C 0.638 177.874 177.300 -0.107 0.000 1.216 30 P CA -0.113 62.953 63.100 -0.058 0.000 0.776 30 P CB 0.536 32.200 31.700 -0.060 0.000 0.881 31 K N 1.360 121.700 120.400 -0.100 0.000 2.228 31 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 31 K C 1.735 177.942 176.600 -0.654 0.000 1.045 31 K CA 1.922 58.114 56.287 -0.158 0.000 0.931 31 K CB -0.939 31.623 32.500 0.103 0.000 0.727 31 K HN 0.596 nan 8.250 nan 0.000 0.458 32 S N 0.863 116.154 115.700 -0.681 0.000 2.423 32 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 32 S C 1.844 176.256 174.600 -0.314 0.000 1.014 32 S CA 0.681 58.468 58.200 -0.688 0.000 0.965 32 S CB -0.021 63.010 63.200 -0.283 0.000 0.785 32 S HN 0.042 nan 8.310 nan 0.000 0.495 33 K N 2.020 122.306 120.400 -0.189 0.000 2.281 33 K HA 0.142 4.462 4.320 -0.000 0.000 0.203 33 K C 2.106 178.683 176.600 -0.038 0.000 1.046 33 K CA 1.151 57.389 56.287 -0.081 0.000 0.938 33 K CB -0.996 31.474 32.500 -0.050 0.000 0.737 33 K HN 0.507 nan 8.250 nan 0.000 0.458 34 A N 0.979 123.766 122.820 -0.055 0.000 1.933 34 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 34 A C 2.190 179.815 177.584 0.069 0.000 1.175 34 A CA 1.756 53.822 52.037 0.048 0.000 0.628 34 A CB -0.356 18.692 19.000 0.081 0.000 0.814 34 A HN 0.348 nan 8.150 nan 0.000 0.444 35 K N -0.190 120.225 120.400 0.024 0.000 2.002 35 K HA -0.216 4.103 4.320 -0.000 0.000 0.209 35 K C 2.093 178.703 176.600 0.017 0.000 1.048 35 K CA 1.719 58.031 56.287 0.040 0.000 0.930 35 K CB -0.233 32.300 32.500 0.056 0.000 0.714 35 K HN 0.598 nan 8.250 nan 0.000 0.438 36 E N 0.592 120.794 120.200 0.004 0.000 2.070 36 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 36 E C 2.075 178.676 176.600 0.002 0.000 1.004 36 E CA 1.536 57.937 56.400 0.001 0.000 0.805 36 E CB -0.107 29.591 29.700 -0.004 0.000 0.744 36 E HN 0.341 nan 8.360 nan 0.000 0.451 37 L N 0.334 121.575 121.223 0.030 0.000 2.131 37 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 37 L C 2.596 179.436 176.870 -0.050 0.000 1.092 37 L CA 1.342 56.204 54.840 0.036 0.000 0.759 37 L CB -0.470 41.704 42.059 0.191 0.000 0.903 37 L HN 0.206 nan 8.230 nan 0.000 0.435 38 T N -0.391 114.180 114.554 0.028 0.000 2.701 38 T HA -0.165 4.184 4.350 -0.000 0.000 0.263 38 T C 1.900 176.569 174.700 -0.051 0.000 1.040 38 T CA 1.179 63.279 62.100 -0.000 0.000 1.147 38 T CB -0.074 68.751 68.868 -0.072 0.000 0.865 38 T HN 0.274 nan 8.240 nan 0.000 0.426 39 K N 0.727 121.101 120.400 -0.043 0.000 1.987 39 K HA -0.093 4.227 4.320 -0.000 0.000 0.216 39 K C 2.270 178.855 176.600 -0.025 0.000 1.051 39 K CA 1.314 57.587 56.287 -0.023 0.000 0.942 39 K CB -0.511 31.982 32.500 -0.012 0.000 0.722 39 K HN 0.178 nan 8.250 nan 0.000 0.444 40 I N 1.457 121.997 120.570 -0.050 0.000 2.132 40 I HA -0.374 3.796 4.170 -0.000 0.000 0.238 40 I C 2.591 178.657 176.117 -0.085 0.000 1.012 40 I CA 2.056 63.318 61.300 -0.064 0.000 1.288 40 I CB -1.629 36.318 38.000 -0.090 0.000 0.997 40 I HN 0.242 nan 8.210 nan 0.000 0.402 41 A N 0.731 123.402 122.820 -0.248 0.000 1.917 41 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 41 A C 2.378 180.008 177.584 0.077 0.000 1.182 41 A CA 1.877 53.723 52.037 -0.318 0.000 0.633 41 A CB -0.834 17.485 19.000 -1.135 0.000 0.819 41 A HN 0.490 nan 8.150 nan 0.000 0.448 42 I N -0.142 120.517 120.570 0.148 0.000 2.179 42 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 42 I C 0.716 176.881 176.117 0.079 0.000 1.088 42 I CA 1.291 62.700 61.300 0.181 0.000 1.357 42 I CB -0.485 37.600 38.000 0.142 0.000 1.051 42 I HN 0.204 nan 8.210 nan 0.000 0.409 43 D N 1.126 121.561 120.400 0.059 0.000 2.494 43 D HA 0.166 4.806 4.640 -0.000 0.000 0.249 43 D C 0.999 177.333 176.300 0.056 0.000 1.223 43 D CA 0.365 54.394 54.000 0.049 0.000 0.865 43 D CB 0.508 41.329 40.800 0.035 0.000 0.974 43 D HN 0.369 nan 8.370 nan 0.000 0.491 44 A N -1.194 121.673 122.820 0.079 0.000 2.701 44 A HA 0.514 4.834 4.320 -0.000 0.000 0.241 44 A C 1.507 179.122 177.584 0.052 0.000 1.231 44 A CA 0.456 52.552 52.037 0.099 0.000 1.003 44 A CB 0.754 19.862 19.000 0.180 0.000 1.281 44 A HN 0.189 nan 8.150 nan 0.000 0.600 45 G N -1.067 107.730 108.800 -0.006 0.000 2.218 45 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 45 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 45 G C -0.030 174.679 174.900 -0.318 0.000 0.994 45 G CA -0.122 44.908 45.100 -0.117 0.000 0.637 45 G HN 0.358 nan 8.290 nan 0.000 0.505 46 F N 2.010 121.800 119.950 -0.267 0.000 2.543 46 F HA 0.470 4.997 4.527 -0.000 0.000 0.375 46 F C 1.649 177.217 175.800 -0.385 0.000 1.075 46 F CA 0.493 58.315 58.000 -0.296 0.000 1.225 46 F CB 0.636 39.392 39.000 -0.407 0.000 1.099 46 F HN 0.105 nan 8.300 nan 0.000 0.561 47 H N 0.969 120.191 119.070 0.253 0.000 3.241 47 H HA 0.037 4.593 4.556 -0.000 0.000 0.260 47 H C -0.147 175.470 175.328 0.483 0.000 1.084 47 H CA 0.081 56.358 56.048 0.381 0.000 1.203 47 H CB 0.319 30.240 29.762 0.265 0.000 1.524 47 H HN 0.594 nan 8.280 nan 0.000 0.521 48 H N 0.060 119.281 119.070 0.253 0.000 2.581 48 H HA 0.284 4.839 4.556 -0.000 0.000 0.308 48 H C -1.304 174.072 175.328 0.081 0.000 1.040 48 H CA -0.534 55.685 56.048 0.284 0.000 1.231 48 H CB 0.227 30.068 29.762 0.133 0.000 1.396 48 H HN -0.158 nan 8.280 nan 0.000 0.467 49 F N 3.326 123.634 119.950 0.597 0.000 2.467 49 F HA 0.139 4.666 4.527 -0.000 0.000 0.336 49 F C -0.010 175.939 175.800 0.248 0.000 1.123 49 F CA -0.939 57.278 58.000 0.363 0.000 0.964 49 F CB 1.733 40.995 39.000 0.436 0.000 1.136 49 F HN 0.605 nan 8.300 nan 0.000 0.447 50 D N 1.983 122.502 120.400 0.198 0.000 2.373 50 D HA 0.423 5.063 4.640 -0.000 0.000 0.227 50 D C -0.636 175.719 176.300 0.092 0.000 1.091 50 D CA 0.133 54.195 54.000 0.104 0.000 0.840 50 D CB 1.015 41.847 40.800 0.055 0.000 1.060 50 D HN 0.417 nan 8.370 nan 0.000 0.502 51 S N 2.366 118.017 115.700 -0.082 0.000 2.715 51 S HA 0.926 5.396 4.470 -0.000 0.000 0.307 51 S C -1.490 172.936 174.600 -0.290 0.000 1.119 51 S CA -0.493 57.715 58.200 0.013 0.000 0.937 51 S CB 1.329 64.578 63.200 0.082 0.000 1.150 51 S HN 0.636 nan 8.310 nan 0.000 0.521 52 A N 0.819 123.283 122.820 -0.593 0.000 2.488 52 A HA 0.562 4.881 4.320 -0.000 0.000 0.295 52 A C 0.756 178.045 177.584 -0.491 0.000 1.045 52 A CA 0.068 51.604 52.037 -0.836 0.000 0.703 52 A CB 0.899 18.919 19.000 -1.632 0.000 1.271 52 A HN 1.333 nan 8.150 nan 0.000 0.400 53 S N 1.723 117.313 115.700 -0.184 0.000 2.392 53 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 53 S C 1.683 176.235 174.600 -0.079 0.000 1.041 53 S CA 2.120 60.292 58.200 -0.046 0.000 1.026 53 S CB -0.662 62.577 63.200 0.065 0.000 0.845 53 S HN 1.558 nan 8.310 nan 0.000 0.465 54 V N 0.585 120.393 119.914 -0.176 0.000 2.759 54 V HA -0.085 4.035 4.120 -0.000 0.000 0.256 54 V C 1.933 178.031 176.094 0.007 0.000 1.080 54 V CA 1.411 63.558 62.300 -0.255 0.000 1.101 54 V CB -0.978 30.388 31.823 -0.761 0.000 0.698 54 V HN 0.617 nan 8.190 nan 0.000 0.477 55 Y N 0.488 120.774 120.300 -0.024 0.000 2.352 55 Y HA 0.062 4.612 4.550 -0.000 0.000 0.292 55 Y C 1.748 177.661 175.900 0.020 0.000 1.136 55 Y CA 0.072 58.174 58.100 0.004 0.000 1.227 55 Y CB -0.794 37.682 38.460 0.027 0.000 0.991 55 Y HN 0.418 nan 8.280 nan 0.000 0.545 56 N N -0.403 118.397 118.700 0.168 0.000 2.776 56 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 56 N C 0.632 176.244 175.510 0.170 0.000 1.111 56 N CA 1.296 54.419 53.050 0.123 0.000 0.711 56 N CB -1.709 36.836 38.487 0.097 0.000 1.065 56 N HN 0.600 nan 8.380 nan 0.000 0.556 57 T N -4.621 110.056 114.554 0.205 0.000 3.003 57 T HA 0.175 4.525 4.350 -0.000 0.000 0.261 57 T C 1.313 176.127 174.700 0.189 0.000 1.003 57 T CA -0.059 62.193 62.100 0.252 0.000 0.917 57 T CB 0.610 69.616 68.868 0.229 0.000 1.084 57 T HN 0.135 nan 8.240 nan 0.000 0.522 58 E N 2.652 122.925 120.200 0.123 0.000 2.065 58 E HA -0.265 4.084 4.350 -0.000 0.000 0.201 58 E C 1.985 178.521 176.600 -0.107 0.000 1.016 58 E CA 1.925 58.349 56.400 0.042 0.000 0.818 58 E CB -0.267 29.449 29.700 0.026 0.000 0.749 58 E HN 0.796 nan 8.360 nan 0.000 0.453 59 D N 0.569 120.877 120.400 -0.153 0.000 2.149 59 D HA -0.228 4.412 4.640 -0.000 0.000 0.198 59 D C 1.709 177.865 176.300 -0.239 0.000 0.990 59 D CA 1.355 55.204 54.000 -0.251 0.000 0.839 59 D CB -0.580 40.033 40.800 -0.313 0.000 0.948 59 D HN 0.352 nan 8.370 nan 0.000 0.460 60 H N 0.290 119.334 119.070 -0.043 0.000 2.363 60 H HA 0.033 4.588 4.556 -0.000 0.000 0.301 60 H C 2.542 177.847 175.328 -0.039 0.000 1.074 60 H CA 0.855 56.888 56.048 -0.026 0.000 1.354 60 H CB -0.044 29.721 29.762 0.006 0.000 1.397 60 H HN 0.115 nan 8.280 nan 0.000 0.516 61 V N 0.490 120.456 119.914 0.087 0.000 2.515 61 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 61 V C 2.654 178.674 176.094 -0.124 0.000 1.058 61 V CA 1.655 63.966 62.300 0.018 0.000 1.064 61 V CB -0.857 31.044 31.823 0.130 0.000 0.675 61 V HN 0.503 nan 8.190 nan 0.000 0.461 62 G N -0.848 107.808 108.800 -0.241 0.000 2.403 62 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 62 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 62 G C 1.483 176.330 174.900 -0.089 0.000 1.154 62 G CA 0.794 45.681 45.100 -0.355 0.000 0.784 62 G HN 0.540 nan 8.290 nan 0.000 0.538 63 E N 0.434 120.589 120.200 -0.074 0.000 2.038 63 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 63 E C 2.825 179.424 176.600 -0.001 0.000 1.000 63 E CA 1.089 57.477 56.400 -0.019 0.000 0.803 63 E CB -0.248 29.449 29.700 -0.005 0.000 0.750 63 E HN 0.300 nan 8.360 nan 0.000 0.448 64 A N 1.302 124.116 122.820 -0.010 0.000 1.849 64 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 64 A C 2.232 179.794 177.584 -0.035 0.000 1.202 64 A CA 1.990 54.013 52.037 -0.025 0.000 0.629 64 A CB -1.038 17.933 19.000 -0.049 0.000 0.834 64 A HN 0.385 nan 8.150 nan 0.000 0.447 65 I N -0.918 119.617 120.570 -0.058 0.000 2.145 65 I HA -0.364 3.806 4.170 -0.000 0.000 0.244 65 I C 2.840 178.968 176.117 0.018 0.000 1.075 65 I CA 1.978 63.263 61.300 -0.026 0.000 1.332 65 I CB -0.440 37.604 38.000 0.073 0.000 1.033 65 I HN 0.341 nan 8.210 nan 0.000 0.410 66 R N 0.069 120.605 120.500 0.061 0.000 2.091 66 R HA -0.185 4.154 4.340 -0.000 0.000 0.238 66 R C 2.581 178.891 176.300 0.016 0.000 1.136 66 R CA 1.795 57.922 56.100 0.044 0.000 0.959 66 R CB -0.514 29.828 30.300 0.069 0.000 0.856 66 R HN 0.330 nan 8.270 nan 0.000 0.437 67 S N 0.692 116.400 115.700 0.013 0.000 2.359 67 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 67 S C 1.738 176.344 174.600 0.010 0.000 1.035 67 S CA 1.240 59.446 58.200 0.010 0.000 1.018 67 S CB 0.021 63.226 63.200 0.008 0.000 0.876 67 S HN 0.100 nan 8.310 nan 0.000 0.448 68 K N 0.846 121.252 120.400 0.009 0.000 2.515 68 K HA 0.167 4.486 4.320 -0.000 0.000 0.196 68 K C 1.696 178.310 176.600 0.022 0.000 1.038 68 K CA 0.469 56.768 56.287 0.019 0.000 0.967 68 K CB -0.324 32.192 32.500 0.027 0.000 0.780 68 K HN 0.551 nan 8.250 nan 0.000 0.483 69 I N -0.412 120.164 120.570 0.010 0.000 2.731 69 I HA -0.083 4.086 4.170 -0.000 0.000 0.260 69 I C 2.197 178.315 176.117 0.002 0.000 1.138 69 I CA 0.376 61.677 61.300 0.003 0.000 1.461 69 I CB -0.215 37.771 38.000 -0.023 0.000 1.128 69 I HN -0.052 nan 8.210 nan 0.000 0.438 70 A N 1.923 124.745 122.820 0.003 0.000 1.845 70 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 70 A C 1.617 179.205 177.584 0.007 0.000 1.195 70 A CA 2.290 54.329 52.037 0.004 0.000 0.616 70 A CB -0.960 18.043 19.000 0.005 0.000 0.832 70 A HN 0.575 nan 8.150 nan 0.000 0.443 71 D N -1.284 119.122 120.400 0.010 0.000 2.348 71 D HA 0.312 4.951 4.640 -0.000 0.000 0.248 71 D C 1.017 177.326 176.300 0.015 0.000 1.142 71 D CA 0.710 54.717 54.000 0.012 0.000 0.904 71 D CB -1.048 39.760 40.800 0.014 0.000 0.901 71 D HN 0.726 nan 8.370 nan 0.000 0.523 72 G N -0.312 108.496 108.800 0.014 0.000 2.321 72 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.287 72 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.287 72 G C 1.051 175.968 174.900 0.028 0.000 1.018 72 G CA 0.902 46.012 45.100 0.017 0.000 0.855 72 G HN 0.386 nan 8.290 nan 0.000 0.507 73 T N -1.379 113.197 114.554 0.037 0.000 2.904 73 T HA 0.265 4.615 4.350 -0.000 0.000 0.267 73 T C 1.255 176.001 174.700 0.077 0.000 1.059 73 T CA 1.659 63.791 62.100 0.054 0.000 1.137 73 T CB -0.009 68.892 68.868 0.056 0.000 0.879 73 T HN 1.506 nan 8.240 nan 0.000 0.467 74 V N -1.680 118.278 119.914 0.074 0.000 3.216 74 V HA 0.670 4.790 4.120 -0.000 0.000 0.302 74 V C -1.640 174.484 176.094 0.051 0.000 1.286 74 V CA -1.746 60.610 62.300 0.093 0.000 1.048 74 V CB 2.387 34.311 31.823 0.168 0.000 1.081 74 V HN -0.027 nan 8.190 nan 0.000 0.442 75 R N 0.502 121.027 120.500 0.042 0.000 2.589 75 R HA 0.578 4.918 4.340 -0.000 0.000 0.293 75 R C 0.826 177.131 176.300 0.008 0.000 0.963 75 R CA -0.893 55.214 56.100 0.012 0.000 0.905 75 R CB 1.799 32.101 30.300 0.003 0.000 1.144 75 R HN 0.867 nan 8.270 nan 0.000 0.459 76 R N 2.254 122.732 120.500 -0.036 0.000 2.140 76 R HA -0.216 4.124 4.340 -0.000 0.000 0.250 76 R C 1.345 177.648 176.300 0.004 0.000 1.150 76 R CA 2.230 58.281 56.100 -0.082 0.000 0.966 76 R CB -0.136 30.083 30.300 -0.134 0.000 0.869 76 R HN 0.710 nan 8.270 nan 0.000 0.445 77 E N -0.063 120.156 120.200 0.033 0.000 2.510 77 E HA -0.154 4.196 4.350 -0.000 0.000 0.202 77 E C 0.016 176.660 176.600 0.073 0.000 1.072 77 E CA 0.965 57.404 56.400 0.066 0.000 0.883 77 E CB -0.090 29.629 29.700 0.032 0.000 0.818 77 E HN 0.510 nan 8.360 nan 0.000 0.548 78 D N 0.431 120.873 120.400 0.069 0.000 2.395 78 D HA 0.156 4.796 4.640 -0.000 0.000 0.213 78 D C 0.114 176.534 176.300 0.198 0.000 1.110 78 D CA -0.141 53.891 54.000 0.054 0.000 0.835 78 D CB 0.781 41.559 40.800 -0.036 0.000 0.965 78 D HN 0.111 nan 8.370 nan 0.000 0.505 79 I N 1.346 122.060 120.570 0.239 0.000 2.382 79 I HA 0.214 4.383 4.170 -0.000 0.000 0.286 79 I C -0.565 175.786 176.117 0.391 0.000 1.002 79 I CA -0.844 60.682 61.300 0.377 0.000 1.135 79 I CB 0.984 39.157 38.000 0.288 0.000 1.288 79 I HN -0.200 nan 8.210 nan 0.000 0.448 80 F N 8.678 128.847 119.950 0.365 0.000 2.334 80 F HA 0.280 4.807 4.527 -0.000 0.000 0.365 80 F C -0.531 175.518 175.800 0.415 0.000 1.124 80 F CA -0.621 57.550 58.000 0.285 0.000 1.166 80 F CB 0.240 39.325 39.000 0.143 0.000 1.355 80 F HN 0.360 nan 8.300 nan 0.000 0.532 81 Y N 4.835 125.259 120.300 0.207 0.000 2.326 81 Y HA 0.468 5.017 4.550 -0.000 0.000 0.337 81 Y C -0.330 175.666 175.900 0.160 0.000 1.023 81 Y CA -0.353 57.930 58.100 0.306 0.000 1.143 81 Y CB 0.942 39.574 38.460 0.287 0.000 1.183 81 Y HN 0.452 nan 8.280 nan 0.000 0.485 82 T N 4.985 119.339 114.554 -0.333 0.000 2.823 82 T HA 0.497 4.847 4.350 -0.000 0.000 0.279 82 T C -0.946 173.473 174.700 -0.468 0.000 0.998 82 T CA -0.608 61.365 62.100 -0.211 0.000 0.994 82 T CB 1.372 70.325 68.868 0.141 0.000 0.960 82 T HN 0.622 nan 8.240 nan 0.000 0.448 83 S N 2.010 117.608 115.700 -0.170 0.000 2.704 83 S HA 0.798 5.268 4.470 -0.000 0.000 0.296 83 S C -1.575 172.970 174.600 -0.092 0.000 1.138 83 S CA -0.821 57.326 58.200 -0.088 0.000 0.875 83 S CB 1.113 64.416 63.200 0.171 0.000 1.151 83 S HN 0.622 nan 8.310 nan 0.000 0.500 84 K N 0.590 120.893 120.400 -0.162 0.000 2.508 84 K HA 0.553 4.873 4.320 -0.000 0.000 0.260 84 K C -1.730 174.779 176.600 -0.150 0.000 0.949 84 K CA -0.819 55.267 56.287 -0.336 0.000 0.834 84 K CB 2.126 34.314 32.500 -0.520 0.000 1.365 84 K HN 0.386 nan 8.250 nan 0.000 0.437 85 V N 3.003 122.772 119.914 -0.243 0.000 2.407 85 V HA 0.295 4.415 4.120 -0.000 0.000 0.278 85 V C -0.353 175.889 176.094 0.247 0.000 1.037 85 V CA -0.515 61.808 62.300 0.038 0.000 0.900 85 V CB 0.549 32.340 31.823 -0.053 0.000 0.983 85 V HN 0.760 nan 8.190 nan 0.000 0.459 86 W N 5.856 127.205 121.300 0.082 0.000 1.992 86 W HA 0.130 4.790 4.660 -0.000 0.000 0.360 86 W C 1.122 177.675 176.519 0.058 0.000 1.369 86 W CA -0.644 56.760 57.345 0.098 0.000 1.403 86 W CB 1.127 30.636 29.460 0.082 0.000 1.215 86 W HN 0.723 nan 8.180 nan 0.000 0.643 87 C N 0.779 119.493 119.300 -0.977 0.000 2.419 87 C HA -0.179 4.281 4.460 -0.000 0.000 0.283 87 C C 2.565 177.312 174.990 -0.404 0.000 1.373 87 C CA 1.664 60.215 59.018 -0.778 0.000 1.781 87 C CB -1.872 25.206 27.740 -1.103 0.000 1.886 87 C HN 0.759 nan 8.230 nan 0.000 0.520 88 T N -2.747 111.629 114.554 -0.296 0.000 3.088 88 T HA 0.000 4.350 4.350 -0.000 0.000 0.259 88 T C 1.136 175.886 174.700 0.083 0.000 1.122 88 T CA 1.095 63.187 62.100 -0.013 0.000 1.095 88 T CB -0.189 68.764 68.868 0.143 0.000 0.930 88 T HN 0.367 nan 8.240 nan 0.000 0.508 89 S N 0.420 116.170 115.700 0.084 0.000 2.711 89 S HA 0.458 4.927 4.470 -0.000 0.000 0.247 89 S C 1.162 175.813 174.600 0.084 0.000 1.079 89 S CA -0.472 57.803 58.200 0.125 0.000 1.050 89 S CB -0.087 63.211 63.200 0.164 0.000 0.885 89 S HN 0.380 nan 8.310 nan 0.000 0.498 90 L N 0.792 122.012 121.223 -0.006 0.000 2.395 90 L HA 0.056 4.395 4.340 -0.000 0.000 0.218 90 L C 0.671 177.523 176.870 -0.028 0.000 1.130 90 L CA 0.630 55.446 54.840 -0.039 0.000 0.826 90 L CB -0.323 41.668 42.059 -0.113 0.000 0.941 90 L HN 0.414 nan 8.230 nan 0.000 0.451 91 H N 0.682 119.778 119.070 0.045 0.000 3.034 91 H HA -0.006 4.550 4.556 -0.001 0.000 0.324 91 H C -1.360 173.997 175.328 0.049 0.000 1.015 91 H CA -1.196 54.879 56.048 0.045 0.000 1.429 91 H CB 0.889 30.676 29.762 0.041 0.000 1.429 91 H HN -0.091 nan 8.280 nan 0.000 0.585 92 P HA -0.238 nan 4.420 nan 0.000 0.217 92 P C 1.449 178.808 177.300 0.098 0.000 1.158 92 P CA 1.748 64.913 63.100 0.109 0.000 0.887 92 P CB 0.274 32.029 31.700 0.093 0.000 0.792 93 E N -0.239 120.021 120.200 0.100 0.000 2.333 93 E HA -0.143 4.206 4.350 -0.000 0.000 0.198 93 E C 1.656 178.302 176.600 0.077 0.000 1.007 93 E CA 1.103 57.544 56.400 0.069 0.000 0.845 93 E CB -1.056 28.668 29.700 0.040 0.000 0.766 93 E HN 0.350 nan 8.360 nan 0.000 0.507 94 L N 0.299 121.590 121.223 0.113 0.000 2.638 94 L HA 0.095 4.435 4.340 -0.000 0.000 0.232 94 L C 2.226 179.167 176.870 0.118 0.000 1.099 94 L CA -0.065 54.843 54.840 0.114 0.000 0.883 94 L CB 0.292 42.438 42.059 0.145 0.000 1.136 94 L HN -0.098 nan 8.230 nan 0.000 0.492 95 V N 0.394 120.379 119.914 0.117 0.000 2.407 95 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 95 V C 2.561 178.733 176.094 0.130 0.000 1.055 95 V CA 1.923 64.306 62.300 0.139 0.000 1.049 95 V CB -0.594 31.300 31.823 0.117 0.000 0.662 95 V HN 0.465 nan 8.190 nan 0.000 0.455 96 R N -0.033 120.509 120.500 0.071 0.000 2.161 96 R HA 0.037 4.377 4.340 -0.000 0.000 0.213 96 R C 2.235 178.546 176.300 0.019 0.000 1.055 96 R CA 1.070 57.184 56.100 0.023 0.000 0.996 96 R CB -0.259 30.045 30.300 0.006 0.000 0.901 96 R HN 0.467 nan 8.270 nan 0.000 0.456 97 A N 0.097 122.944 122.820 0.045 0.000 1.898 97 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 97 A C 2.105 179.719 177.584 0.050 0.000 1.181 97 A CA 1.767 53.829 52.037 0.041 0.000 0.620 97 A CB -0.803 18.229 19.000 0.052 0.000 0.819 97 A HN 0.435 nan 8.150 nan 0.000 0.442 98 S N -0.524 115.229 115.700 0.089 0.000 2.353 98 S HA -0.186 4.283 4.470 -0.000 0.000 0.222 98 S C 1.983 176.631 174.600 0.080 0.000 1.035 98 S CA 1.707 59.978 58.200 0.118 0.000 1.025 98 S CB -0.538 62.780 63.200 0.197 0.000 0.902 98 S HN 0.509 nan 8.310 nan 0.000 0.440 99 L N 1.879 123.121 121.223 0.032 0.000 2.043 99 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 99 L C 2.291 179.085 176.870 -0.127 0.000 1.075 99 L CA 2.265 56.995 54.840 -0.183 0.000 0.752 99 L CB -0.961 40.799 42.059 -0.498 0.000 0.891 99 L HN 0.437 nan 8.230 nan 0.000 0.432 100 E N -0.965 119.190 120.200 -0.075 0.000 2.072 100 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 100 E C 2.290 178.869 176.600 -0.035 0.000 0.985 100 E CA 0.947 57.316 56.400 -0.052 0.000 0.801 100 E CB -0.224 29.457 29.700 -0.031 0.000 0.750 100 E HN 0.438 nan 8.360 nan 0.000 0.452 101 R N 0.705 121.197 120.500 -0.013 0.000 2.152 101 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 101 R C 2.061 178.347 176.300 -0.023 0.000 1.117 101 R CA 1.332 57.428 56.100 -0.007 0.000 0.981 101 R CB 0.074 30.386 30.300 0.020 0.000 0.870 101 R HN -0.004 nan 8.270 nan 0.000 0.451 102 S N 0.676 116.361 115.700 -0.025 0.000 2.336 102 S HA -0.018 4.451 4.470 -0.000 0.000 0.216 102 S C 1.778 176.312 174.600 -0.110 0.000 1.032 102 S CA 0.907 59.084 58.200 -0.039 0.000 0.973 102 S CB -0.129 63.077 63.200 0.010 0.000 0.888 102 S HN 0.269 nan 8.310 nan 0.000 0.455 103 L N 1.344 122.506 121.223 -0.103 0.000 2.187 103 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 103 L C 2.675 179.484 176.870 -0.102 0.000 1.100 103 L CA 1.019 55.792 54.840 -0.111 0.000 0.765 103 L CB -0.409 41.620 42.059 -0.051 0.000 0.904 103 L HN 0.287 nan 8.230 nan 0.000 0.437 104 Q N 0.579 120.331 119.800 -0.080 0.000 2.020 104 Q HA -0.151 4.189 4.340 -0.000 0.000 0.198 104 Q C 2.146 178.089 176.000 -0.096 0.000 0.974 104 Q CA 1.623 57.388 55.803 -0.064 0.000 0.829 104 Q CB 0.036 28.748 28.738 -0.043 0.000 0.894 104 Q HN 0.273 nan 8.270 nan 0.000 0.433 105 K N -0.393 119.937 120.400 -0.116 0.000 2.097 105 K HA -0.093 4.226 4.320 -0.000 0.000 0.206 105 K C 2.010 178.478 176.600 -0.220 0.000 1.049 105 K CA 1.190 57.391 56.287 -0.144 0.000 0.933 105 K CB -0.092 32.332 32.500 -0.127 0.000 0.717 105 K HN 0.211 nan 8.250 nan 0.000 0.442 106 L N 0.205 121.234 121.223 -0.323 0.000 2.095 106 L HA -0.073 4.267 4.340 -0.000 0.000 0.204 106 L C 0.496 177.136 176.870 -0.384 0.000 1.080 106 L CA 0.612 55.093 54.840 -0.599 0.000 0.759 106 L CB -0.092 41.309 42.059 -1.098 0.000 0.914 106 L HN 0.256 nan 8.230 nan 0.000 0.439 107 Q N -0.913 118.785 119.800 -0.170 0.000 2.470 107 Q HA -0.145 4.195 4.340 -0.000 0.000 0.281 107 Q C -0.662 175.502 176.000 0.274 0.000 1.260 107 Q CA 0.346 56.165 55.803 0.027 0.000 0.815 107 Q CB -1.860 26.894 28.738 0.027 0.000 1.204 107 Q HN 0.373 nan 8.270 nan 0.000 0.444 108 F N -1.013 118.866 119.950 -0.118 0.000 2.507 108 F HA 0.251 4.778 4.527 -0.000 0.000 0.327 108 F C 1.281 177.059 175.800 -0.037 0.000 1.068 108 F CA -1.268 56.664 58.000 -0.114 0.000 0.965 108 F CB 1.339 40.197 39.000 -0.237 0.000 1.192 108 F HN -0.095 nan 8.300 nan 0.000 0.476 109 D N 0.435 120.975 120.400 0.233 0.000 2.289 109 D HA -0.013 4.627 4.640 -0.000 0.000 0.207 109 D C -0.613 175.859 176.300 0.287 0.000 0.966 109 D CA 1.410 55.536 54.000 0.209 0.000 0.868 109 D CB 0.120 41.027 40.800 0.178 0.000 0.943 109 D HN 0.499 nan 8.370 nan 0.000 0.514 110 Y N -2.361 117.974 120.300 0.058 0.000 2.713 110 Y HA 0.478 5.028 4.550 -0.000 0.000 0.335 110 Y C -1.291 174.681 175.900 0.121 0.000 1.222 110 Y CA -1.643 56.475 58.100 0.030 0.000 1.061 110 Y CB 0.940 39.385 38.460 -0.026 0.000 1.314 110 Y HN -0.220 nan 8.280 nan 0.000 0.453 111 V N -1.473 118.314 119.914 -0.212 0.000 2.815 111 V HA 0.517 4.637 4.120 -0.000 0.000 0.314 111 V C -0.695 175.274 176.094 -0.209 0.000 1.064 111 V CA -0.484 61.720 62.300 -0.160 0.000 0.952 111 V CB 1.901 33.768 31.823 0.073 0.000 1.020 111 V HN 0.942 nan 8.190 nan 0.000 0.439 112 D N 1.690 121.902 120.400 -0.313 0.000 2.277 112 D HA 0.231 4.871 4.640 -0.000 0.000 0.208 112 D C 0.019 176.063 176.300 -0.427 0.000 0.962 112 D CA 0.959 54.690 54.000 -0.448 0.000 0.865 112 D CB 0.279 40.470 40.800 -1.015 0.000 0.939 112 D HN 0.420 nan 8.370 nan 0.000 0.510 113 L N -0.378 120.689 121.223 -0.259 0.000 2.482 113 L HA 0.447 4.786 4.340 -0.000 0.000 0.263 113 L C -2.226 174.718 176.870 0.123 0.000 0.957 113 L CA -1.168 53.668 54.840 -0.007 0.000 0.836 113 L CB 1.808 43.972 42.059 0.176 0.000 1.324 113 L HN -0.163 nan 8.230 nan 0.000 0.406 114 Y N 4.906 125.180 120.300 -0.044 0.000 2.346 114 Y HA 0.762 5.312 4.550 -0.000 0.000 0.332 114 Y C -1.514 174.361 175.900 -0.042 0.000 0.985 114 Y CA -1.067 56.999 58.100 -0.056 0.000 1.112 114 Y CB 1.472 39.889 38.460 -0.072 0.000 1.170 114 Y HN 0.552 nan 8.280 nan 0.000 0.447 115 L N 6.055 127.047 121.223 -0.384 0.000 2.341 115 L HA 0.598 4.937 4.340 -0.000 0.000 0.267 115 L C -0.579 176.060 176.870 -0.384 0.000 1.009 115 L CA -1.174 53.489 54.840 -0.295 0.000 0.819 115 L CB 2.506 44.453 42.059 -0.186 0.000 1.323 115 L HN 0.470 nan 8.230 nan 0.000 0.425 116 I N 1.311 121.759 120.570 -0.203 0.000 2.363 116 I HA 0.034 4.204 4.170 -0.000 0.000 0.292 116 I C 1.318 177.429 176.117 -0.011 0.000 1.075 116 I CA 0.006 61.254 61.300 -0.087 0.000 1.333 116 I CB 0.625 38.661 38.000 0.060 0.000 1.415 116 I HN 0.735 nan 8.210 nan 0.000 0.502 117 H N 5.775 124.805 119.070 -0.067 0.000 2.289 117 H HA -0.158 4.398 4.556 -0.000 0.000 0.294 117 H C -0.316 174.896 175.328 -0.193 0.000 1.095 117 H CA 1.671 57.698 56.048 -0.035 0.000 1.256 117 H CB 0.327 30.241 29.762 0.254 0.000 1.359 117 H HN 0.492 nan 8.280 nan 0.000 0.487 118 Y N -1.925 118.406 120.300 0.051 0.000 2.553 118 Y HA 0.244 4.794 4.550 -0.000 0.000 0.347 118 Y C -1.890 173.918 175.900 -0.154 0.000 1.019 118 Y CA -2.491 55.516 58.100 -0.154 0.000 1.032 118 Y CB 2.137 40.266 38.460 -0.553 0.000 1.284 118 Y HN 0.016 nan 8.280 nan 0.000 0.466 119 P HA 0.094 nan 4.420 nan 0.000 0.253 119 P C -0.723 176.329 177.300 -0.414 0.000 1.508 119 P CA 0.787 63.677 63.100 -0.349 0.000 0.883 119 P CB -0.016 31.115 31.700 -0.949 0.000 1.519 120 M N -0.037 119.280 119.600 -0.472 0.000 2.465 120 M HA 0.640 5.120 4.480 -0.000 0.000 0.316 120 M C -0.162 175.902 176.300 -0.393 0.000 1.121 120 M CA -0.899 53.988 55.300 -0.688 0.000 0.934 120 M CB 2.883 34.702 32.600 -1.302 0.000 1.692 120 M HN -0.183 nan 8.290 nan 0.000 0.444 121 A N 3.079 125.826 122.820 -0.121 0.000 2.311 121 A HA 0.993 5.313 4.320 -0.000 0.000 0.334 121 A C -1.075 176.545 177.584 0.060 0.000 1.139 121 A CA -0.627 51.358 52.037 -0.086 0.000 0.830 121 A CB 1.078 20.015 19.000 -0.106 0.000 1.234 121 A HN 0.866 nan 8.150 nan 0.000 0.483 122 L N 0.153 121.368 121.223 -0.014 0.000 2.359 122 L HA 0.460 4.799 4.340 -0.000 0.000 0.256 122 L C 0.120 177.030 176.870 0.066 0.000 1.026 122 L CA -1.006 53.873 54.840 0.066 0.000 0.828 122 L CB 2.115 44.168 42.059 -0.010 0.000 1.406 122 L HN 0.855 nan 8.230 nan 0.000 0.413 123 K N 2.488 122.939 120.400 0.085 0.000 2.405 123 K HA 0.059 4.379 4.320 -0.000 0.000 0.276 123 K C -2.262 174.400 176.600 0.104 0.000 1.099 123 K CA -0.934 55.409 56.287 0.093 0.000 1.120 123 K CB 0.333 32.872 32.500 0.064 0.000 0.877 123 K HN 0.138 nan 8.250 nan 0.000 0.472 124 P HA 0.028 nan 4.420 nan 0.000 0.264 124 P C -0.372 176.991 177.300 0.105 0.000 1.183 124 P CA 0.253 63.434 63.100 0.135 0.000 0.763 124 P CB 0.961 32.750 31.700 0.147 0.000 0.807 125 G N 1.815 110.684 108.800 0.115 0.000 2.321 125 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.298 125 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.298 125 G C 0.137 175.110 174.900 0.122 0.000 1.385 125 G CA -0.550 44.611 45.100 0.102 0.000 0.856 125 G HN 0.347 nan 8.290 nan 0.000 0.584 126 E N -0.508 119.755 120.200 0.105 0.000 2.072 126 E HA -0.057 4.292 4.350 -0.000 0.000 0.191 126 E C 0.661 177.346 176.600 0.142 0.000 0.985 126 E CA 0.535 57.002 56.400 0.112 0.000 0.801 126 E CB 0.132 29.882 29.700 0.083 0.000 0.750 126 E HN 0.342 nan 8.360 nan 0.000 0.452 127 E N 1.641 121.926 120.200 0.141 0.000 2.498 127 E HA -0.067 4.283 4.350 -0.000 0.000 0.252 127 E C 0.406 177.163 176.600 0.262 0.000 1.025 127 E CA 0.002 56.509 56.400 0.178 0.000 0.938 127 E CB 0.211 30.001 29.700 0.150 0.000 0.947 127 E HN 0.165 nan 8.360 nan 0.000 0.478 128 N N 3.072 121.975 118.700 0.338 0.000 2.289 128 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 128 N C -0.151 175.659 175.510 0.500 0.000 1.016 128 N CA 0.901 54.232 53.050 0.467 0.000 0.872 128 N CB 0.058 38.746 38.487 0.334 0.000 0.973 128 N HN 0.250 nan 8.380 nan 0.000 0.433 129 F N 1.493 121.597 119.950 0.257 0.000 2.550 129 F HA 0.345 4.872 4.527 -0.001 0.000 0.348 129 F C -2.140 173.711 175.800 0.085 0.000 1.219 129 F CA -2.609 55.503 58.000 0.186 0.000 1.203 129 F CB 1.304 40.377 39.000 0.121 0.000 1.436 129 F HN -0.183 nan 8.300 nan 0.000 0.541 130 P HA 0.297 nan 4.420 nan 0.000 0.276 130 P C -0.693 176.624 177.300 0.028 0.000 1.230 130 P CA 0.050 63.206 63.100 0.093 0.000 0.776 130 P CB 2.133 33.875 31.700 0.070 0.000 0.888 131 V N -0.047 119.873 119.914 0.009 0.000 3.078 131 V HA 0.528 4.648 4.120 -0.000 0.000 0.311 131 V C -0.110 175.954 176.094 -0.051 0.000 1.138 131 V CA -1.127 61.151 62.300 -0.037 0.000 1.007 131 V CB 1.754 33.563 31.823 -0.022 0.000 1.045 131 V HN 0.516 nan 8.190 nan 0.000 0.432 132 D N 1.344 121.699 120.400 -0.074 0.000 2.376 132 D HA 0.289 4.928 4.640 -0.000 0.000 0.281 132 D C 0.611 176.828 176.300 -0.138 0.000 1.215 132 D CA 0.019 53.967 54.000 -0.088 0.000 1.062 132 D CB 0.278 41.041 40.800 -0.062 0.000 1.124 132 D HN 0.621 nan 8.370 nan 0.000 0.550 133 E N -1.872 118.165 120.200 -0.272 0.000 2.481 133 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 133 E C 0.390 176.703 176.600 -0.478 0.000 1.047 133 E CA 0.614 56.781 56.400 -0.389 0.000 0.867 133 E CB -0.200 29.202 29.700 -0.497 0.000 0.858 133 E HN 0.405 nan 8.360 nan 0.000 0.513 134 H N -0.455 118.593 119.070 -0.037 0.000 2.488 134 H HA 0.349 4.904 4.556 -0.001 0.000 0.294 134 H C 1.142 176.443 175.328 -0.044 0.000 1.088 134 H CA 0.220 56.245 56.048 -0.038 0.000 1.086 134 H CB 0.388 30.125 29.762 -0.041 0.000 1.569 134 H HN 0.275 nan 8.280 nan 0.000 0.548 135 G N 1.558 110.360 108.800 0.003 0.000 2.205 135 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.269 135 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.269 135 G C 0.399 175.282 174.900 -0.029 0.000 0.977 135 G CA 0.339 45.434 45.100 -0.008 0.000 0.652 135 G HN 0.179 nan 8.290 nan 0.000 0.539 136 K N 0.048 120.421 120.400 -0.046 0.000 2.185 136 K HA 0.481 4.801 4.320 -0.000 0.000 0.271 136 K C 0.907 177.382 176.600 -0.208 0.000 1.013 136 K CA -0.783 55.428 56.287 -0.127 0.000 0.943 136 K CB 1.120 33.537 32.500 -0.138 0.000 0.998 136 K HN 0.250 nan 8.250 nan 0.000 0.468 137 L N 3.237 124.269 121.223 -0.319 0.000 2.455 137 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 137 L C 0.405 176.925 176.870 -0.582 0.000 1.174 137 L CA -0.152 54.471 54.840 -0.362 0.000 0.869 137 L CB 0.251 42.092 42.059 -0.363 0.000 1.130 137 L HN 0.396 nan 8.230 nan 0.000 0.474 138 I N 4.702 125.088 120.570 -0.307 0.000 2.347 138 I HA 0.074 4.244 4.170 -0.000 0.000 0.294 138 I C 0.183 176.217 176.117 -0.139 0.000 1.090 138 I CA -0.296 60.850 61.300 -0.255 0.000 1.314 138 I CB 0.024 37.967 38.000 -0.095 0.000 1.423 138 I HN 0.365 nan 8.210 nan 0.000 0.503 139 F N 4.360 124.302 119.950 -0.014 0.000 2.188 139 F HA 0.356 4.883 4.527 -0.000 0.000 0.279 139 F C 0.531 176.325 175.800 -0.011 0.000 1.210 139 F CA -0.503 57.492 58.000 -0.007 0.000 1.200 139 F CB 0.137 39.054 39.000 -0.139 0.000 1.552 139 F HN 0.418 nan 8.300 nan 0.000 0.507 140 D N -1.744 118.792 120.400 0.227 0.000 2.722 140 D HA 0.248 4.888 4.640 -0.000 0.000 0.231 140 D C -1.506 174.828 176.300 0.056 0.000 1.218 140 D CA -0.811 53.258 54.000 0.115 0.000 0.753 140 D CB 1.027 41.895 40.800 0.112 0.000 1.471 140 D HN 0.561 nan 8.370 nan 0.000 0.455 141 R N 1.330 121.846 120.500 0.028 0.000 2.474 141 R HA 0.875 5.215 4.340 -0.000 0.000 0.295 141 R C -1.385 174.897 176.300 -0.030 0.000 0.980 141 R CA -0.742 55.355 56.100 -0.005 0.000 0.934 141 R CB 1.733 32.031 30.300 -0.005 0.000 1.101 141 R HN 0.128 nan 8.270 nan 0.000 0.469 142 V N 1.502 121.378 119.914 -0.062 0.000 2.969 142 V HA 0.108 4.228 4.120 -0.000 0.000 0.304 142 V C -1.292 174.780 176.094 -0.037 0.000 1.192 142 V CA -0.954 61.290 62.300 -0.094 0.000 0.962 142 V CB 2.250 33.914 31.823 -0.265 0.000 1.045 142 V HN 0.889 nan 8.190 nan 0.000 0.428 143 D N 2.608 123.011 120.400 0.005 0.000 2.342 143 D HA 0.232 4.872 4.640 -0.000 0.000 0.260 143 D C 1.142 177.464 176.300 0.038 0.000 1.278 143 D CA 0.219 54.232 54.000 0.022 0.000 0.910 143 D CB 0.849 41.674 40.800 0.042 0.000 1.079 143 D HN 0.468 nan 8.370 nan 0.000 0.496 144 L N 2.710 123.950 121.223 0.029 0.000 2.042 144 L HA -0.267 4.072 4.340 -0.000 0.000 0.210 144 L C 2.207 179.174 176.870 0.161 0.000 1.076 144 L CA 0.948 55.838 54.840 0.082 0.000 0.749 144 L CB -0.321 41.766 42.059 0.046 0.000 0.893 144 L HN 0.584 nan 8.230 nan 0.000 0.432 145 C N -0.620 118.758 119.300 0.129 0.000 2.432 145 C HA -0.050 4.410 4.460 -0.000 0.000 0.280 145 C C 3.042 178.143 174.990 0.184 0.000 1.353 145 C CA 0.384 59.510 59.018 0.180 0.000 1.766 145 C CB -1.145 26.659 27.740 0.108 0.000 1.924 145 C HN 0.596 nan 8.230 nan 0.000 0.509 146 A N 0.824 123.719 122.820 0.126 0.000 1.898 146 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 146 A C 2.225 179.878 177.584 0.116 0.000 1.181 146 A CA 2.423 54.524 52.037 0.106 0.000 0.620 146 A CB -1.025 18.026 19.000 0.086 0.000 0.819 146 A HN 0.527 nan 8.150 nan 0.000 0.442 147 T N -1.354 113.278 114.554 0.129 0.000 2.708 147 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 147 T C 1.617 176.396 174.700 0.132 0.000 1.037 147 T CA 1.079 63.251 62.100 0.120 0.000 1.146 147 T CB -0.358 68.582 68.868 0.120 0.000 0.865 147 T HN 0.691 nan 8.240 nan 0.000 0.435 148 W N 2.238 123.576 121.300 0.062 0.000 2.364 148 W HA -0.110 4.549 4.660 -0.001 0.000 0.281 148 W C 1.584 178.148 176.519 0.075 0.000 1.219 148 W CA 1.115 58.498 57.345 0.063 0.000 1.220 148 W CB -0.085 29.412 29.460 0.062 0.000 1.127 148 W HN 0.464 nan 8.180 nan 0.000 0.556 149 E N -0.039 120.191 120.200 0.050 0.000 2.208 149 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 149 E C 2.399 178.961 176.600 -0.063 0.000 0.988 149 E CA 0.928 57.328 56.400 -0.000 0.000 0.828 149 E CB -0.239 29.504 29.700 0.071 0.000 0.763 149 E HN 0.186 nan 8.360 nan 0.000 0.478 150 A N 1.115 123.907 122.820 -0.047 0.000 1.969 150 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 150 A C 2.123 179.654 177.584 -0.089 0.000 1.169 150 A CA 1.000 53.017 52.037 -0.032 0.000 0.635 150 A CB -0.196 18.814 19.000 0.017 0.000 0.810 150 A HN 0.103 nan 8.150 nan 0.000 0.445 151 M N -0.305 119.165 119.600 -0.217 0.000 2.099 151 M HA -0.116 4.363 4.480 -0.000 0.000 0.262 151 M C 1.871 177.977 176.300 -0.323 0.000 1.067 151 M CA 1.451 56.564 55.300 -0.312 0.000 1.124 151 M CB -1.501 30.679 32.600 -0.699 0.000 1.353 151 M HN 0.520 nan 8.290 nan 0.000 0.410 152 E N 0.355 120.325 120.200 -0.382 0.000 2.153 152 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 152 E C 2.063 178.672 176.600 0.015 0.000 0.988 152 E CA 1.003 57.355 56.400 -0.082 0.000 0.811 152 E CB -0.097 29.631 29.700 0.046 0.000 0.746 152 E HN 0.519 nan 8.360 nan 0.000 0.466 153 K N 0.285 120.665 120.400 -0.033 0.000 2.025 153 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 153 K C 2.352 178.936 176.600 -0.026 0.000 1.049 153 K CA 1.189 57.474 56.287 -0.004 0.000 0.933 153 K CB -0.236 32.259 32.500 -0.008 0.000 0.714 153 K HN 0.167 nan 8.250 nan 0.000 0.438 154 C N 1.452 120.716 119.300 -0.060 0.000 2.401 154 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 154 C C 2.659 177.598 174.990 -0.085 0.000 1.233 154 C CA 0.819 59.790 59.018 -0.079 0.000 1.753 154 C CB -0.593 27.085 27.740 -0.104 0.000 2.029 154 C HN 0.512 nan 8.230 nan 0.000 0.478 155 K N 0.937 121.273 120.400 -0.107 0.000 1.978 155 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 155 K C 1.645 178.189 176.600 -0.094 0.000 1.049 155 K CA 2.110 58.307 56.287 -0.150 0.000 0.939 155 K CB -0.402 31.911 32.500 -0.310 0.000 0.721 155 K HN 0.390 nan 8.250 nan 0.000 0.441 156 D N 0.163 120.551 120.400 -0.019 0.000 2.228 156 D HA -0.175 4.464 4.640 -0.000 0.000 0.203 156 D C 1.517 177.819 176.300 0.003 0.000 0.988 156 D CA 1.318 55.341 54.000 0.039 0.000 0.864 156 D CB -0.054 40.813 40.800 0.113 0.000 0.928 156 D HN 0.425 nan 8.370 nan 0.000 0.469 157 A N -0.174 122.637 122.820 -0.015 0.000 2.208 157 A HA 0.339 4.658 4.320 -0.000 0.000 0.209 157 A C 1.806 179.372 177.584 -0.031 0.000 1.161 157 A CA 1.132 53.157 52.037 -0.020 0.000 0.782 157 A CB -0.110 18.875 19.000 -0.025 0.000 0.816 157 A HN 0.255 nan 8.150 nan 0.000 0.477 158 G N -1.127 107.648 108.800 -0.042 0.000 2.147 158 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.244 158 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.244 158 G C 0.654 175.544 174.900 -0.018 0.000 1.005 158 G CA 0.460 45.531 45.100 -0.049 0.000 0.713 158 G HN 0.437 nan 8.290 nan 0.000 0.515 159 L N -0.666 120.540 121.223 -0.029 0.000 2.418 159 L HA 0.290 4.630 4.340 -0.000 0.000 0.218 159 L C 1.362 178.230 176.870 -0.003 0.000 1.125 159 L CA 1.490 56.314 54.840 -0.026 0.000 0.835 159 L CB 0.427 42.421 42.059 -0.107 0.000 0.953 159 L HN 0.374 nan 8.230 nan 0.000 0.454 160 T N -1.783 112.769 114.554 -0.003 0.000 2.942 160 T HA 0.221 4.571 4.350 -0.000 0.000 0.327 160 T C 0.266 174.976 174.700 0.016 0.000 1.360 160 T CA -0.643 61.474 62.100 0.028 0.000 1.055 160 T CB 1.776 70.619 68.868 -0.042 0.000 1.261 160 T HN -0.055 nan 8.240 nan 0.000 0.485 161 K N 1.124 121.558 120.400 0.056 0.000 2.116 161 K HA 0.253 4.572 4.320 -0.000 0.000 0.203 161 K C 0.403 176.964 176.600 -0.064 0.000 1.052 161 K CA 0.484 56.765 56.287 -0.011 0.000 0.952 161 K CB 0.216 32.734 32.500 0.030 0.000 0.729 161 K HN 0.346 nan 8.250 nan 0.000 0.446 162 S N 0.175 115.854 115.700 -0.034 0.000 2.570 162 S HA 0.572 5.042 4.470 -0.000 0.000 0.286 162 S C -0.871 173.742 174.600 0.021 0.000 1.099 162 S CA -0.961 57.229 58.200 -0.016 0.000 0.913 162 S CB 1.853 65.090 63.200 0.060 0.000 1.085 162 S HN 0.254 nan 8.310 nan 0.000 0.480 163 I N -0.976 119.616 120.570 0.036 0.000 2.647 163 I HA 1.019 5.189 4.170 -0.000 0.000 0.295 163 I C -0.022 176.245 176.117 0.251 0.000 1.078 163 I CA -0.728 60.608 61.300 0.060 0.000 1.048 163 I CB 1.868 39.764 38.000 -0.174 0.000 1.239 163 I HN 0.746 nan 8.210 nan 0.000 0.421 164 G N 3.524 112.459 108.800 0.225 0.000 2.782 164 G HA2 0.718 4.678 3.960 -0.000 0.000 0.304 164 G HA3 0.718 4.678 3.960 -0.000 0.000 0.304 164 G C -1.233 173.715 174.900 0.079 0.000 1.315 164 G CA -0.315 44.919 45.100 0.224 0.000 0.791 164 G HN 1.126 nan 8.290 nan 0.000 0.519 165 V N -2.572 117.239 119.914 -0.171 0.000 2.962 165 V HA 0.904 5.024 4.120 -0.000 0.000 0.313 165 V C -0.465 175.450 176.094 -0.298 0.000 1.099 165 V CA -0.582 61.438 62.300 -0.467 0.000 0.971 165 V CB 1.497 32.528 31.823 -1.321 0.000 1.028 165 V HN 1.264 nan 8.190 nan 0.000 0.430 166 S N 2.393 117.964 115.700 -0.215 0.000 2.532 166 S HA 0.611 5.080 4.470 -0.000 0.000 0.299 166 S C 0.021 174.647 174.600 0.042 0.000 1.105 166 S CA 0.146 58.318 58.200 -0.047 0.000 1.018 166 S CB 0.371 63.530 63.200 -0.069 0.000 1.021 166 S HN 1.412 nan 8.310 nan 0.000 0.483 167 N N 1.086 119.867 118.700 0.134 0.000 2.818 167 N HA -0.144 4.595 4.740 -0.000 0.000 0.250 167 N C -1.239 174.380 175.510 0.182 0.000 1.108 167 N CA 0.661 53.805 53.050 0.156 0.000 0.745 167 N CB -1.604 36.812 38.487 -0.118 0.000 1.104 167 N HN 0.410 nan 8.380 nan 0.000 0.557 168 F N 1.423 121.337 119.950 -0.060 0.000 2.377 168 F HA 0.454 4.981 4.527 -0.000 0.000 0.328 168 F C 1.138 176.904 175.800 -0.057 0.000 1.094 168 F CA -1.161 56.782 58.000 -0.096 0.000 1.093 168 F CB 0.803 39.757 39.000 -0.076 0.000 1.214 168 F HN 0.122 nan 8.300 nan 0.000 0.518 169 N N 0.749 119.437 118.700 -0.020 0.000 2.432 169 N HA 0.170 4.909 4.740 -0.000 0.000 0.292 169 N C 0.662 176.108 175.510 -0.108 0.000 1.193 169 N CA -0.682 52.338 53.050 -0.050 0.000 0.878 169 N CB 0.053 38.451 38.487 -0.149 0.000 1.252 169 N HN 0.553 nan 8.380 nan 0.000 0.520 170 Y N 1.070 121.145 120.300 -0.374 0.000 1.967 170 Y HA -0.384 4.166 4.550 -0.000 0.000 0.255 170 Y C 1.919 177.516 175.900 -0.506 0.000 1.197 170 Y CA 2.453 60.140 58.100 -0.689 0.000 1.088 170 Y CB -0.440 37.356 38.460 -1.106 0.000 0.917 170 Y HN 0.614 nan 8.280 nan 0.000 0.497 171 R N -0.094 119.927 120.500 -0.799 0.000 2.096 171 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 171 R C 2.392 178.428 176.300 -0.440 0.000 1.139 171 R CA 2.116 57.780 56.100 -0.727 0.000 0.952 171 R CB -0.545 29.474 30.300 -0.469 0.000 0.854 171 R HN 0.595 nan 8.270 nan 0.000 0.436 172 Q N 0.517 120.109 119.800 -0.348 0.000 2.050 172 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 172 Q C 2.314 178.262 176.000 -0.086 0.000 0.980 172 Q CA 1.278 56.893 55.803 -0.315 0.000 0.840 172 Q CB -0.172 28.229 28.738 -0.562 0.000 0.898 172 Q HN 0.364 nan 8.270 nan 0.000 0.424 173 L N 0.756 122.000 121.223 0.034 0.000 2.012 173 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 173 L C 2.452 179.339 176.870 0.028 0.000 1.073 173 L CA 1.056 55.990 54.840 0.157 0.000 0.748 173 L CB -0.354 41.872 42.059 0.278 0.000 0.891 173 L HN 0.271 nan 8.230 nan 0.000 0.431 174 E N -0.359 119.782 120.200 -0.098 0.000 2.118 174 E HA -0.313 4.037 4.350 -0.000 0.000 0.195 174 E C 2.065 178.597 176.600 -0.114 0.000 0.992 174 E CA 1.543 57.874 56.400 -0.114 0.000 0.804 174 E CB -0.276 29.219 29.700 -0.343 0.000 0.741 174 E HN 0.507 nan 8.360 nan 0.000 0.458 175 M N 0.411 119.927 119.600 -0.139 0.000 2.202 175 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 175 M C 1.612 177.863 176.300 -0.083 0.000 1.063 175 M CA 1.362 56.598 55.300 -0.108 0.000 1.097 175 M CB 0.111 32.640 32.600 -0.117 0.000 1.382 175 M HN 0.002 nan 8.290 nan 0.000 0.413 176 I N 0.136 120.643 120.570 -0.105 0.000 2.339 176 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 176 I C 2.290 178.277 176.117 -0.216 0.000 1.096 176 I CA 0.975 62.142 61.300 -0.222 0.000 1.408 176 I CB -1.588 36.140 38.000 -0.453 0.000 1.092 176 I HN 0.379 nan 8.210 nan 0.000 0.423 177 L N 1.092 122.222 121.223 -0.154 0.000 1.955 177 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 177 L C 1.082 177.916 176.870 -0.059 0.000 1.072 177 L CA 1.396 56.177 54.840 -0.097 0.000 0.755 177 L CB -0.824 41.216 42.059 -0.032 0.000 0.888 177 L HN 0.306 nan 8.230 nan 0.000 0.432 178 N N 1.709 120.383 118.700 -0.044 0.000 3.115 178 N HA -0.012 4.728 4.740 -0.000 0.000 0.305 178 N C -0.116 175.375 175.510 -0.031 0.000 1.305 178 N CA 0.329 53.361 53.050 -0.030 0.000 1.154 178 N CB -0.150 38.319 38.487 -0.030 0.000 1.454 178 N HN 0.337 nan 8.380 nan 0.000 0.551 179 K N 1.514 121.896 120.400 -0.029 0.000 2.213 179 K HA 0.345 4.664 4.320 -0.000 0.000 0.270 179 K C -2.691 173.912 176.600 0.006 0.000 1.002 179 K CA -1.721 54.560 56.287 -0.010 0.000 0.868 179 K CB 1.159 33.659 32.500 -0.001 0.000 1.093 179 K HN -0.146 nan 8.250 nan 0.000 0.454 180 P HA 0.087 nan 4.420 nan 0.000 0.264 180 P C -0.019 177.294 177.300 0.021 0.000 1.229 180 P CA 0.613 63.719 63.100 0.011 0.000 0.780 180 P CB 0.695 32.401 31.700 0.010 0.000 0.808 181 G N 2.438 111.247 108.800 0.015 0.000 2.144 181 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 181 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 181 G C -0.049 174.866 174.900 0.026 0.000 0.988 181 G CA -0.543 44.567 45.100 0.016 0.000 0.659 181 G HN 0.573 nan 8.290 nan 0.000 0.522 182 L N 0.625 121.867 121.223 0.033 0.000 2.593 182 L HA 0.449 4.789 4.340 -0.000 0.000 0.287 182 L C 1.404 178.275 176.870 0.003 0.000 1.243 182 L CA 1.964 56.838 54.840 0.058 0.000 0.890 182 L CB 0.730 42.806 42.059 0.028 0.000 1.134 182 L HN 0.309 nan 8.230 nan 0.000 0.502 183 K N 2.717 123.116 120.400 -0.002 0.000 2.436 183 K HA 0.155 4.475 4.320 -0.000 0.000 0.198 183 K C -0.976 175.336 176.600 -0.482 0.000 1.174 183 K CA -0.056 56.065 56.287 -0.277 0.000 0.951 183 K CB 0.487 32.759 32.500 -0.380 0.000 1.040 183 K HN 0.561 nan 8.250 nan 0.000 0.536 184 Y N 1.194 121.634 120.300 0.232 0.000 2.362 184 Y HA 0.338 4.888 4.550 -0.000 0.000 0.326 184 Y C -0.983 175.121 175.900 0.340 0.000 1.083 184 Y CA -1.206 57.042 58.100 0.246 0.000 1.073 184 Y CB 1.624 40.219 38.460 0.224 0.000 1.211 184 Y HN -0.234 nan 8.280 nan 0.000 0.433 185 K N 4.907 125.494 120.400 0.312 0.000 2.258 185 K HA 0.281 4.601 4.320 -0.000 0.000 0.264 185 K C -2.476 174.231 176.600 0.177 0.000 1.007 185 K CA -1.632 54.725 56.287 0.117 0.000 0.941 185 K CB 0.349 32.870 32.500 0.034 0.000 0.966 185 K HN 0.286 nan 8.250 nan 0.000 0.480 186 P HA -0.060 nan 4.420 nan 0.000 0.271 186 P C 0.803 178.136 177.300 0.055 0.000 1.220 186 P CA -0.100 63.027 63.100 0.045 0.000 0.768 186 P CB 0.860 32.350 31.700 -0.350 0.000 0.848 187 V N 1.372 121.355 119.914 0.115 0.000 2.913 187 V HA -0.067 4.053 4.120 -0.000 0.000 0.260 187 V C 0.994 177.101 176.094 0.021 0.000 1.098 187 V CA 1.112 63.447 62.300 0.059 0.000 1.121 187 V CB -1.594 30.276 31.823 0.078 0.000 0.714 187 V HN 0.817 nan 8.190 nan 0.000 0.487 188 C N -1.620 117.689 119.300 0.015 0.000 3.275 188 C HA 0.687 5.147 4.460 -0.000 0.000 0.340 188 C C -1.091 173.883 174.990 -0.026 0.000 1.366 188 C CA -0.636 58.381 59.018 -0.002 0.000 1.227 188 C CB 1.019 28.770 27.740 0.018 0.000 1.512 188 C HN 0.388 nan 8.230 nan 0.000 0.461 189 N N 1.242 119.940 118.700 -0.003 0.000 2.573 189 N HA 0.303 5.043 4.740 -0.000 0.000 0.262 189 N C -1.017 174.526 175.510 0.055 0.000 1.029 189 N CA 0.084 53.135 53.050 0.002 0.000 0.882 189 N CB 1.534 40.052 38.487 0.051 0.000 1.204 189 N HN 0.932 nan 8.380 nan 0.000 0.519 190 Q N 3.619 123.457 119.800 0.064 0.000 2.369 190 Q HA 0.398 4.738 4.340 -0.000 0.000 0.247 190 Q C -0.579 175.582 176.000 0.269 0.000 1.083 190 Q CA -0.438 55.454 55.803 0.148 0.000 0.905 190 Q CB 0.264 29.073 28.738 0.118 0.000 1.305 190 Q HN 0.446 nan 8.270 nan 0.000 0.465 191 V N 0.415 120.469 119.914 0.233 0.000 3.155 191 V HA 0.551 4.670 4.120 -0.000 0.000 0.313 191 V C -0.569 175.355 176.094 -0.283 0.000 1.162 191 V CA -1.214 61.197 62.300 0.183 0.000 1.048 191 V CB 1.763 33.650 31.823 0.107 0.000 1.092 191 V HN 0.787 nan 8.190 nan 0.000 0.447 192 E N 0.237 120.045 120.200 -0.653 0.000 2.316 192 E HA 0.459 4.809 4.350 -0.000 0.000 0.275 192 E C -1.154 175.209 176.600 -0.395 0.000 1.029 192 E CA -0.274 55.588 56.400 -0.896 0.000 0.871 192 E CB 1.108 30.392 29.700 -0.694 0.000 1.022 192 E HN 0.991 nan 8.360 nan 0.000 0.418 193 C N 6.959 126.091 119.300 -0.279 0.000 2.811 193 C HA 0.574 5.034 4.460 -0.000 0.000 0.352 193 C C -1.529 173.395 174.990 -0.110 0.000 1.098 193 C CA -0.289 58.586 59.018 -0.240 0.000 1.295 193 C CB 0.833 28.474 27.740 -0.165 0.000 1.758 193 C HN 1.003 nan 8.230 nan 0.000 0.488 194 H N 2.420 121.468 119.070 -0.037 0.000 2.967 194 H HA 0.378 4.934 4.556 -0.000 0.000 0.318 194 H C -2.842 172.499 175.328 0.022 0.000 1.375 194 H CA -1.156 54.895 56.048 0.005 0.000 1.132 194 H CB 0.456 30.214 29.762 -0.006 0.000 1.848 194 H HN 0.151 nan 8.280 nan 0.000 0.524 195 P HA -0.215 nan 4.420 nan 0.000 0.217 195 P C 0.944 178.251 177.300 0.012 0.000 1.158 195 P CA 1.936 65.000 63.100 -0.060 0.000 0.887 195 P CB -0.108 31.416 31.700 -0.293 0.000 0.792 196 Y N -2.256 118.172 120.300 0.214 0.000 2.571 196 Y HA 0.161 4.711 4.550 -0.000 0.000 0.294 196 Y C 1.386 177.200 175.900 -0.142 0.000 1.141 196 Y CA 0.095 58.244 58.100 0.082 0.000 1.308 196 Y CB -0.547 37.994 38.460 0.136 0.000 1.002 196 Y HN -0.082 nan 8.280 nan 0.000 0.551 197 L N 1.384 122.379 121.223 -0.381 0.000 2.511 197 L HA 0.299 4.638 4.340 -0.000 0.000 0.252 197 L C 0.373 176.990 176.870 -0.421 0.000 1.542 197 L CA -0.293 54.220 54.840 -0.545 0.000 0.822 197 L CB -0.214 41.284 42.059 -0.936 0.000 1.050 197 L HN 0.062 nan 8.230 nan 0.000 0.516 198 N N -0.579 118.017 118.700 -0.174 0.000 2.567 198 N HA -0.102 4.637 4.740 -0.000 0.000 0.195 198 N C 0.494 175.944 175.510 -0.100 0.000 1.242 198 N CA 0.137 53.144 53.050 -0.070 0.000 0.884 198 N CB -0.188 38.345 38.487 0.077 0.000 1.007 198 N HN 0.459 nan 8.380 nan 0.000 0.450 199 Q N -1.265 118.453 119.800 -0.137 0.000 2.363 199 Q HA -0.326 4.014 4.340 -0.000 0.000 0.253 199 Q C 0.872 176.818 176.000 -0.090 0.000 1.031 199 Q CA 1.046 56.786 55.803 -0.105 0.000 1.048 199 Q CB -1.605 27.076 28.738 -0.095 0.000 1.545 199 Q HN 0.730 nan 8.270 nan 0.000 0.546 200 M N 0.229 119.770 119.600 -0.098 0.000 2.110 200 M HA -0.293 4.187 4.480 -0.000 0.000 0.257 200 M C 1.883 178.094 176.300 -0.149 0.000 1.071 200 M CA 2.303 57.541 55.300 -0.103 0.000 1.096 200 M CB -0.040 32.506 32.600 -0.089 0.000 1.300 200 M HN 0.211 nan 8.290 nan 0.000 0.411 201 K N -0.269 119.977 120.400 -0.258 0.000 2.113 201 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 201 K C 1.844 178.212 176.600 -0.386 0.000 1.047 201 K CA 1.656 57.638 56.287 -0.509 0.000 0.928 201 K CB -0.377 31.537 32.500 -0.976 0.000 0.716 201 K HN 0.331 nan 8.250 nan 0.000 0.446 202 L N 0.696 121.856 121.223 -0.106 0.000 2.131 202 L HA -0.062 4.277 4.340 -0.000 0.000 0.206 202 L C 1.907 178.882 176.870 0.175 0.000 1.087 202 L CA 1.060 56.028 54.840 0.214 0.000 0.767 202 L CB -0.354 41.840 42.059 0.225 0.000 0.917 202 L HN 0.069 nan 8.230 nan 0.000 0.441 203 L N -0.203 121.044 121.223 0.040 0.000 1.976 203 L HA -0.210 4.129 4.340 -0.000 0.000 0.209 203 L C 2.103 178.976 176.870 0.005 0.000 1.071 203 L CA 2.053 56.897 54.840 0.007 0.000 0.746 203 L CB -1.156 40.873 42.059 -0.049 0.000 0.890 203 L HN 0.324 nan 8.230 nan 0.000 0.432 204 D N -1.066 119.324 120.400 -0.017 0.000 2.178 204 D HA -0.243 4.397 4.640 -0.000 0.000 0.201 204 D C 2.057 178.367 176.300 0.017 0.000 0.980 204 D CA 1.540 55.525 54.000 -0.024 0.000 0.842 204 D CB -0.196 40.575 40.800 -0.049 0.000 0.948 204 D HN 0.444 nan 8.370 nan 0.000 0.472 205 F N 1.443 121.378 119.950 -0.025 0.000 2.146 205 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 205 F C 2.263 178.096 175.800 0.055 0.000 1.096 205 F CA 0.992 59.018 58.000 0.042 0.000 1.275 205 F CB -0.440 38.653 39.000 0.155 0.000 1.008 205 F HN -0.047 nan 8.300 nan 0.000 0.480 206 C N 1.229 120.457 119.300 -0.121 0.000 2.425 206 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 206 C C 2.720 177.571 174.990 -0.231 0.000 1.280 206 C CA 1.111 59.997 59.018 -0.220 0.000 1.744 206 C CB -1.107 26.634 27.740 0.001 0.000 1.989 206 C HN 0.460 nan 8.230 nan 0.000 0.491 207 K N 1.411 121.719 120.400 -0.152 0.000 2.026 207 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 207 K C 2.099 178.607 176.600 -0.153 0.000 1.048 207 K CA 1.847 58.059 56.287 -0.125 0.000 0.929 207 K CB -0.426 32.022 32.500 -0.086 0.000 0.713 207 K HN 0.605 nan 8.250 nan 0.000 0.439 208 S N 0.786 116.374 115.700 -0.186 0.000 2.571 208 S HA -0.066 4.404 4.470 -0.000 0.000 0.245 208 S C 1.104 175.578 174.600 -0.211 0.000 0.976 208 S CA 0.987 59.085 58.200 -0.170 0.000 0.954 208 S CB 0.023 63.134 63.200 -0.148 0.000 0.756 208 S HN 0.110 nan 8.310 nan 0.000 0.535 209 K N 0.379 120.618 120.400 -0.270 0.000 2.501 209 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 209 K C -0.417 176.091 176.600 -0.153 0.000 1.067 209 K CA 0.269 56.414 56.287 -0.237 0.000 1.060 209 K CB 0.134 32.410 32.500 -0.373 0.000 0.873 209 K HN 0.273 nan 8.250 nan 0.000 0.540 210 D N 0.973 121.298 120.400 -0.126 0.000 2.870 210 D HA -0.165 4.475 4.640 -0.000 0.000 0.228 210 D C -0.836 175.416 176.300 -0.080 0.000 1.147 210 D CA 0.638 54.586 54.000 -0.087 0.000 0.757 210 D CB -0.939 39.823 40.800 -0.064 0.000 1.091 210 D HN 0.295 nan 8.370 nan 0.000 0.429 211 I N 0.471 120.981 120.570 -0.099 0.000 2.378 211 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 211 I C 0.733 176.816 176.117 -0.056 0.000 0.992 211 I CA -1.084 60.172 61.300 -0.074 0.000 1.154 211 I CB 1.593 39.542 38.000 -0.085 0.000 1.315 211 I HN -0.258 nan 8.210 nan 0.000 0.448 212 V N 6.826 126.718 119.914 -0.037 0.000 3.083 212 V HA 0.254 4.374 4.120 -0.000 0.000 0.306 212 V C 0.006 176.094 176.094 -0.011 0.000 1.077 212 V CA -0.572 61.711 62.300 -0.029 0.000 1.073 212 V CB 1.826 33.631 31.823 -0.029 0.000 1.081 212 V HN 0.513 nan 8.190 nan 0.000 0.474 213 L N 2.925 124.142 121.223 -0.009 0.000 2.388 213 L HA 0.526 4.866 4.340 -0.000 0.000 0.267 213 L C -0.855 176.024 176.870 0.015 0.000 0.995 213 L CA -0.379 54.465 54.840 0.008 0.000 0.864 213 L CB 1.401 43.459 42.059 -0.001 0.000 1.216 213 L HN 0.448 nan 8.230 nan 0.000 0.430 214 V N 4.317 124.259 119.914 0.047 0.000 2.498 214 V HA 0.574 4.694 4.120 -0.000 0.000 0.279 214 V C 0.603 176.755 176.094 0.097 0.000 1.048 214 V CA -0.231 62.116 62.300 0.078 0.000 0.967 214 V CB 1.271 33.163 31.823 0.115 0.000 0.988 214 V HN 0.824 nan 8.190 nan 0.000 0.473 215 A N 5.653 128.517 122.820 0.072 0.000 2.330 215 A HA 0.877 5.197 4.320 -0.000 0.000 0.327 215 A C -0.916 176.735 177.584 0.112 0.000 1.155 215 A CA -0.529 51.530 52.037 0.036 0.000 0.803 215 A CB 0.892 19.874 19.000 -0.030 0.000 1.208 215 A HN 0.969 nan 8.150 nan 0.000 0.477 216 Y N -0.932 119.404 120.300 0.061 0.000 2.602 216 Y HA 0.672 5.222 4.550 -0.000 0.000 0.342 216 Y C 0.796 176.757 175.900 0.101 0.000 1.029 216 Y CA -1.090 57.048 58.100 0.063 0.000 1.080 216 Y CB 0.939 39.440 38.460 0.068 0.000 1.284 216 Y HN 1.663 nan 8.280 nan 0.000 0.485 217 G N 0.720 109.667 108.800 0.245 0.000 2.273 217 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.280 217 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.280 217 G C 0.457 175.431 174.900 0.122 0.000 1.047 217 G CA 0.639 45.842 45.100 0.172 0.000 0.869 217 G HN 1.736 nan 8.290 nan 0.000 0.502 218 V N -2.737 117.236 119.914 0.099 0.000 3.444 218 V HA 0.388 4.508 4.120 -0.000 0.000 0.271 218 V C 1.584 177.716 176.094 0.064 0.000 1.188 218 V CA 1.774 64.140 62.300 0.111 0.000 1.168 218 V CB -0.205 31.662 31.823 0.073 0.000 0.810 218 V HN 0.487 nan 8.190 nan 0.000 0.500 219 L N 1.334 122.565 121.223 0.013 0.000 3.366 219 L HA 0.622 4.961 4.340 -0.000 0.000 0.304 219 L C 1.047 177.861 176.870 -0.093 0.000 1.292 219 L CA -0.031 54.787 54.840 -0.037 0.000 1.012 219 L CB 0.189 42.233 42.059 -0.026 0.000 1.414 219 L HN 0.450 nan 8.230 nan 0.000 0.603 220 G N 0.918 109.652 108.800 -0.110 0.000 2.505 220 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.191 220 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.191 220 G C 0.672 175.391 174.900 -0.302 0.000 0.542 220 G CA 0.729 45.663 45.100 -0.276 0.000 0.917 220 G HN 0.316 nan 8.290 nan 0.000 0.336 221 T N 1.865 116.308 114.554 -0.185 0.000 2.978 221 T HA 0.070 4.420 4.350 -0.000 0.000 0.262 221 T C 1.355 175.940 174.700 -0.191 0.000 1.063 221 T CA 1.835 63.862 62.100 -0.122 0.000 1.140 221 T CB -0.401 68.464 68.868 -0.005 0.000 0.886 221 T HN 2.041 nan 8.240 nan 0.000 0.470 222 Q N 0.552 120.172 119.800 -0.300 0.000 2.708 222 Q HA -0.208 4.132 4.340 -0.000 0.000 0.164 222 Q C -0.054 175.906 176.000 -0.068 0.000 1.433 222 Q CA 0.282 55.919 55.803 -0.278 0.000 0.598 222 Q CB -0.352 28.086 28.738 -0.500 0.000 0.727 222 Q HN 0.234 nan 8.270 nan 0.000 0.314 223 R N 1.981 122.524 120.500 0.072 0.000 2.568 223 R HA 0.195 4.535 4.340 -0.000 0.000 0.254 223 R C -0.996 175.438 176.300 0.224 0.000 0.925 223 R CA 0.173 56.342 56.100 0.115 0.000 1.025 223 R CB 0.575 30.951 30.300 0.127 0.000 1.428 223 R HN 0.666 nan 8.270 nan 0.000 0.573 224 Y N -0.161 120.194 120.300 0.091 0.000 2.367 224 Y HA 0.482 5.031 4.550 -0.001 0.000 0.342 224 Y C 1.057 177.012 175.900 0.091 0.000 0.979 224 Y CA 0.522 58.685 58.100 0.105 0.000 1.161 224 Y CB 1.336 39.884 38.460 0.148 0.000 1.155 224 Y HN 0.332 nan 8.280 nan 0.000 0.503 225 G N 1.915 110.599 108.800 -0.194 0.000 3.468 225 G HA2 0.268 4.227 3.960 -0.000 0.000 0.219 225 G HA3 0.268 4.227 3.960 -0.000 0.000 0.219 225 G C 0.313 175.157 174.900 -0.093 0.000 0.968 225 G CA 0.035 45.059 45.100 -0.126 0.000 0.851 225 G HN 1.530 nan 8.290 nan 0.000 0.524 226 G N -1.203 107.560 108.800 -0.062 0.000 2.731 226 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.686 226 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.686 226 G C 0.630 175.583 174.900 0.089 0.000 1.395 226 G CA 0.393 45.504 45.100 0.019 0.000 0.870 226 G HN 1.376 nan 8.290 nan 0.000 0.591 227 W N 1.146 122.428 121.300 -0.030 0.000 2.219 227 W HA -0.315 4.344 4.660 -0.001 0.000 0.341 227 W C 2.535 179.043 176.519 -0.019 0.000 1.395 227 W CA 4.294 61.626 57.345 -0.021 0.000 1.404 227 W CB -0.841 28.607 29.460 -0.019 0.000 1.089 227 W HN 0.793 nan 8.180 nan 0.000 0.481 228 V N -0.035 120.067 119.914 0.313 0.000 2.250 228 V HA -0.380 3.740 4.120 -0.000 0.000 0.250 228 V C 1.846 177.909 176.094 -0.051 0.000 1.060 228 V CA 2.502 64.903 62.300 0.168 0.000 1.030 228 V CB -1.125 30.796 31.823 0.163 0.000 0.643 228 V HN 0.245 nan 8.190 nan 0.000 0.445 229 D N -1.165 119.212 120.400 -0.038 0.000 2.363 229 D HA -0.077 4.563 4.640 -0.000 0.000 0.220 229 D C 2.106 178.338 176.300 -0.114 0.000 0.994 229 D CA 0.511 54.479 54.000 -0.054 0.000 0.890 229 D CB 0.348 41.140 40.800 -0.013 0.000 0.906 229 D HN 0.416 nan 8.370 nan 0.000 0.530 230 Q N 0.847 120.520 119.800 -0.212 0.000 2.107 230 Q HA 0.023 4.362 4.340 -0.000 0.000 0.195 230 Q C 0.363 176.150 176.000 -0.356 0.000 0.964 230 Q CA 0.862 56.501 55.803 -0.273 0.000 0.833 230 Q CB 0.036 28.579 28.738 -0.326 0.000 0.910 230 Q HN 0.001 nan 8.270 nan 0.000 0.465 231 N N 0.302 118.652 118.700 -0.584 0.000 3.259 231 N HA 0.127 4.866 4.740 -0.000 0.000 0.308 231 N C -1.110 174.201 175.510 -0.333 0.000 1.334 231 N CA -0.111 52.599 53.050 -0.566 0.000 1.202 231 N CB 0.453 38.311 38.487 -1.048 0.000 1.485 231 N HN 0.174 nan 8.380 nan 0.000 0.549 232 S N -0.847 114.726 115.700 -0.210 0.000 2.745 232 S HA 0.671 5.141 4.470 -0.000 0.000 0.306 232 S C -2.767 171.786 174.600 -0.078 0.000 1.137 232 S CA -1.578 56.553 58.200 -0.115 0.000 0.900 232 S CB 0.853 64.006 63.200 -0.077 0.000 1.176 232 S HN -0.105 nan 8.310 nan 0.000 0.520 233 P HA 0.219 nan 4.420 nan 0.000 0.263 233 P C -0.817 176.501 177.300 0.029 0.000 1.195 233 P CA -0.207 62.886 63.100 -0.011 0.000 0.762 233 P CB 0.394 32.084 31.700 -0.017 0.000 0.799 234 V N 2.327 122.270 119.914 0.050 0.000 2.715 234 V HA 0.325 4.445 4.120 -0.000 0.000 0.310 234 V C 1.057 177.271 176.094 0.200 0.000 1.054 234 V CA -0.807 61.545 62.300 0.087 0.000 0.928 234 V CB 1.622 33.428 31.823 -0.029 0.000 1.007 234 V HN 0.343 nan 8.190 nan 0.000 0.437 235 L N 3.734 125.131 121.223 0.290 0.000 1.944 235 L HA -0.102 4.238 4.340 -0.000 0.000 0.218 235 L C 2.045 178.906 176.870 -0.015 0.000 1.075 235 L CA 2.182 57.090 54.840 0.114 0.000 0.767 235 L CB -0.716 41.286 42.059 -0.095 0.000 0.890 235 L HN 0.795 nan 8.230 nan 0.000 0.434 236 L N -0.399 120.801 121.223 -0.038 0.000 2.563 236 L HA -0.255 4.085 4.340 -0.000 0.000 0.230 236 L C 1.524 178.382 176.870 -0.019 0.000 1.162 236 L CA 1.006 55.822 54.840 -0.040 0.000 0.812 236 L CB -0.656 41.376 42.059 -0.045 0.000 0.935 236 L HN 0.520 nan 8.230 nan 0.000 0.451 237 D N -0.902 119.502 120.400 0.006 0.000 2.652 237 D HA -0.049 4.591 4.640 -0.000 0.000 0.261 237 D C 0.675 176.991 176.300 0.027 0.000 1.024 237 D CA 0.030 54.038 54.000 0.013 0.000 0.958 237 D CB -0.059 40.751 40.800 0.017 0.000 1.113 237 D HN 0.068 nan 8.370 nan 0.000 0.471 238 E N 2.406 122.646 120.200 0.066 0.000 3.483 238 E HA -0.175 4.175 4.350 -0.000 0.000 0.319 238 E C -1.704 174.918 176.600 0.038 0.000 0.731 238 E CA -0.024 56.426 56.400 0.083 0.000 1.104 238 E CB 0.765 30.543 29.700 0.130 0.000 0.841 238 E HN 0.087 nan 8.360 nan 0.000 0.518 239 P HA -0.151 nan 4.420 nan 0.000 0.221 239 P C 1.197 178.508 177.300 0.018 0.000 1.150 239 P CA 0.872 63.985 63.100 0.022 0.000 0.800 239 P CB 0.163 31.876 31.700 0.022 0.000 0.787 240 V N 0.199 120.125 119.914 0.020 0.000 2.380 240 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 240 V C 2.730 178.821 176.094 -0.005 0.000 1.063 240 V CA 1.600 63.904 62.300 0.008 0.000 1.055 240 V CB -1.046 30.779 31.823 0.002 0.000 0.657 240 V HN 0.045 nan 8.190 nan 0.000 0.455 241 L N -0.249 120.964 121.223 -0.017 0.000 2.051 241 L HA 0.130 4.470 4.340 -0.000 0.000 0.202 241 L C 2.798 179.670 176.870 0.003 0.000 1.097 241 L CA 1.460 56.284 54.840 -0.025 0.000 0.762 241 L CB -1.515 40.511 42.059 -0.055 0.000 0.913 241 L HN 0.388 nan 8.230 nan 0.000 0.447 242 G N 0.441 109.241 108.800 0.001 0.000 2.656 242 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.223 242 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.223 242 G C 1.748 176.658 174.900 0.017 0.000 1.130 242 G CA 1.742 46.846 45.100 0.007 0.000 0.758 242 G HN 0.528 nan 8.290 nan 0.000 0.608 243 S N -0.064 115.650 115.700 0.022 0.000 2.335 243 S HA 0.000 4.470 4.470 -0.000 0.000 0.217 243 S C 2.367 177.001 174.600 0.056 0.000 1.032 243 S CA 1.509 59.726 58.200 0.028 0.000 0.985 243 S CB -0.477 62.737 63.200 0.023 0.000 0.896 243 S HN 0.329 nan 8.310 nan 0.000 0.445 244 M N 1.857 121.504 119.600 0.078 0.000 2.195 244 M HA -0.124 4.355 4.480 -0.000 0.000 0.260 244 M C 2.248 178.691 176.300 0.238 0.000 1.066 244 M CA 1.708 57.108 55.300 0.168 0.000 1.089 244 M CB -0.591 32.092 32.600 0.138 0.000 1.377 244 M HN 0.563 nan 8.290 nan 0.000 0.411 245 A N 0.542 123.432 122.820 0.116 0.000 1.845 245 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 245 A C 2.023 179.654 177.584 0.077 0.000 1.195 245 A CA 2.057 54.141 52.037 0.078 0.000 0.616 245 A CB -0.653 18.357 19.000 0.016 0.000 0.832 245 A HN 0.562 nan 8.150 nan 0.000 0.443 246 K N -0.268 120.159 120.400 0.045 0.000 2.113 246 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 246 K C 2.185 178.794 176.600 0.015 0.000 1.047 246 K CA 1.679 57.977 56.287 0.018 0.000 0.928 246 K CB -0.199 32.305 32.500 0.006 0.000 0.716 246 K HN 0.551 nan 8.250 nan 0.000 0.446 247 K N 0.474 120.895 120.400 0.035 0.000 2.074 247 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 247 K C 1.152 177.672 176.600 -0.133 0.000 1.048 247 K CA 1.639 57.889 56.287 -0.061 0.000 0.926 247 K CB -0.048 32.407 32.500 -0.074 0.000 0.713 247 K HN 0.173 nan 8.250 nan 0.000 0.444 248 Y N 0.135 120.410 120.300 -0.042 0.000 2.468 248 Y HA 0.157 4.707 4.550 -0.000 0.000 0.268 248 Y C 0.065 175.871 175.900 -0.157 0.000 1.177 248 Y CA -0.072 57.980 58.100 -0.080 0.000 1.265 248 Y CB -0.123 38.292 38.460 -0.076 0.000 1.103 248 Y HN 0.228 nan 8.280 nan 0.000 0.522 249 N N 1.679 120.384 118.700 0.007 0.000 2.696 249 N HA -0.217 4.523 4.740 -0.000 0.000 0.256 249 N C -1.117 174.321 175.510 -0.119 0.000 1.031 249 N CA 0.307 53.329 53.050 -0.048 0.000 0.730 249 N CB -0.339 38.120 38.487 -0.047 0.000 0.894 249 N HN 0.118 nan 8.380 nan 0.000 0.544 250 R N -0.720 119.696 120.500 -0.140 0.000 2.817 250 R HA 0.529 4.868 4.340 -0.000 0.000 0.268 250 R C -0.150 176.078 176.300 -0.120 0.000 1.027 250 R CA -0.171 55.788 56.100 -0.233 0.000 0.928 250 R CB 0.370 30.345 30.300 -0.541 0.000 1.228 250 R HN 0.361 nan 8.270 nan 0.000 0.469 251 T N -1.734 112.761 114.554 -0.098 0.000 2.910 251 T HA 0.268 4.617 4.350 -0.000 0.000 0.293 251 T C -1.849 172.834 174.700 -0.028 0.000 1.015 251 T CA -1.498 60.574 62.100 -0.046 0.000 1.094 251 T CB 1.393 70.243 68.868 -0.029 0.000 0.968 251 T HN 0.135 nan 8.240 nan 0.000 0.521 252 P HA -0.060 nan 4.420 nan 0.000 0.220 252 P C 1.503 178.799 177.300 -0.007 0.000 1.144 252 P CA 1.237 64.330 63.100 -0.012 0.000 0.800 252 P CB -0.159 31.530 31.700 -0.018 0.000 0.772 253 A N -0.397 122.420 122.820 -0.004 0.000 1.845 253 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 253 A C 2.151 179.751 177.584 0.028 0.000 1.195 253 A CA 1.447 53.486 52.037 0.004 0.000 0.616 253 A CB -1.620 17.383 19.000 0.005 0.000 0.832 253 A HN 0.102 nan 8.150 nan 0.000 0.443 254 L N -0.125 121.125 121.223 0.046 0.000 2.081 254 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 254 L C 2.360 179.349 176.870 0.197 0.000 1.080 254 L CA 0.863 55.775 54.840 0.120 0.000 0.754 254 L CB -0.635 41.501 42.059 0.129 0.000 0.893 254 L HN 0.338 nan 8.230 nan 0.000 0.433 255 I N 0.168 120.825 120.570 0.145 0.000 2.361 255 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 255 I C 2.796 178.947 176.117 0.056 0.000 1.133 255 I CA 1.552 62.920 61.300 0.114 0.000 1.413 255 I CB -1.469 36.548 38.000 0.030 0.000 1.073 255 I HN 0.203 nan 8.210 nan 0.000 0.424 256 A N 1.207 124.050 122.820 0.039 0.000 1.873 256 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 256 A C 2.390 180.012 177.584 0.065 0.000 1.186 256 A CA 1.061 53.128 52.037 0.049 0.000 0.616 256 A CB -0.705 18.305 19.000 0.017 0.000 0.823 256 A HN 0.334 nan 8.150 nan 0.000 0.442 257 L N -1.321 119.912 121.223 0.017 0.000 1.943 257 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 257 L C 2.736 179.547 176.870 -0.099 0.000 1.074 257 L CA 1.971 56.788 54.840 -0.040 0.000 0.759 257 L CB -0.748 41.271 42.059 -0.068 0.000 0.888 257 L HN 0.346 nan 8.230 nan 0.000 0.433 258 R N -0.166 120.236 120.500 -0.164 0.000 2.140 258 R HA -0.292 4.047 4.340 -0.000 0.000 0.250 258 R C 2.309 178.501 176.300 -0.180 0.000 1.150 258 R CA 2.023 57.940 56.100 -0.307 0.000 0.966 258 R CB -1.180 28.744 30.300 -0.626 0.000 0.869 258 R HN 0.403 nan 8.270 nan 0.000 0.445 259 Y N 0.744 120.931 120.300 -0.187 0.000 2.193 259 Y HA -0.285 4.265 4.550 -0.000 0.000 0.285 259 Y C 1.831 177.661 175.900 -0.117 0.000 1.166 259 Y CA 2.074 60.090 58.100 -0.140 0.000 1.181 259 Y CB -0.217 38.181 38.460 -0.104 0.000 0.976 259 Y HN 0.185 nan 8.280 nan 0.000 0.520 260 Q N 0.002 119.624 119.800 -0.295 0.000 2.096 260 Q HA -0.072 4.267 4.340 -0.000 0.000 0.197 260 Q C 2.544 178.382 176.000 -0.270 0.000 0.964 260 Q CA 1.387 56.973 55.803 -0.361 0.000 0.838 260 Q CB -0.499 28.136 28.738 -0.171 0.000 0.906 260 Q HN 0.541 nan 8.270 nan 0.000 0.444 261 L N 0.654 121.754 121.223 -0.205 0.000 2.079 261 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 261 L C 2.172 178.941 176.870 -0.169 0.000 1.081 261 L CA 1.272 56.013 54.840 -0.165 0.000 0.752 261 L CB -0.377 41.579 42.059 -0.171 0.000 0.896 261 L HN 0.280 nan 8.230 nan 0.000 0.433 262 Q N -0.356 119.323 119.800 -0.201 0.000 2.515 262 Q HA -0.077 4.263 4.340 -0.000 0.000 0.212 262 Q C 1.463 177.362 176.000 -0.167 0.000 0.970 262 Q CA 0.465 56.168 55.803 -0.167 0.000 0.941 262 Q CB 0.187 28.835 28.738 -0.151 0.000 0.998 262 Q HN 0.431 nan 8.270 nan 0.000 0.518 263 R N -1.301 119.067 120.500 -0.220 0.000 2.432 263 R HA 0.156 4.496 4.340 -0.000 0.000 0.260 263 R C 0.847 177.060 176.300 -0.146 0.000 0.935 263 R CA 0.464 56.441 56.100 -0.204 0.000 1.080 263 R CB 0.849 30.963 30.300 -0.311 0.000 1.155 263 R HN 0.252 nan 8.270 nan 0.000 0.531 264 G N 1.455 110.180 108.800 -0.124 0.000 2.159 264 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 264 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 264 G C 0.243 175.096 174.900 -0.078 0.000 0.977 264 G CA -0.188 44.862 45.100 -0.084 0.000 0.652 264 G HN 0.247 nan 8.290 nan 0.000 0.531 265 I N 1.046 121.553 120.570 -0.106 0.000 2.529 265 I HA 0.253 4.423 4.170 -0.000 0.000 0.284 265 I C 0.990 177.077 176.117 -0.049 0.000 1.082 265 I CA -0.555 60.694 61.300 -0.084 0.000 1.406 265 I CB 1.341 39.268 38.000 -0.120 0.000 1.405 265 I HN -0.117 nan 8.210 nan 0.000 0.548 266 V N 7.358 127.263 119.914 -0.016 0.000 2.455 266 V HA 0.131 4.251 4.120 -0.000 0.000 0.273 266 V C 0.166 176.285 176.094 0.041 0.000 1.045 266 V CA -0.436 61.879 62.300 0.024 0.000 0.976 266 V CB 1.187 33.030 31.823 0.033 0.000 0.993 266 V HN 0.519 nan 8.190 nan 0.000 0.475 267 V N 5.043 124.983 119.914 0.042 0.000 2.483 267 V HA 0.659 4.778 4.120 -0.000 0.000 0.295 267 V C -0.469 175.652 176.094 0.045 0.000 1.035 267 V CA -0.752 61.569 62.300 0.035 0.000 0.896 267 V CB 1.610 33.432 31.823 -0.002 0.000 0.986 267 V HN 0.629 nan 8.190 nan 0.000 0.447 268 L N 4.158 125.409 121.223 0.046 0.000 2.325 268 L HA 0.658 4.998 4.340 -0.000 0.000 0.279 268 L C -0.159 176.714 176.870 0.005 0.000 1.054 268 L CA -0.140 54.702 54.840 0.002 0.000 0.804 268 L CB 1.732 43.809 42.059 0.029 0.000 1.200 268 L HN 0.970 nan 8.230 nan 0.000 0.436 269 N N 0.341 119.017 118.700 -0.041 0.000 2.484 269 N HA 0.652 5.392 4.740 -0.000 0.000 0.269 269 N C -1.299 174.063 175.510 -0.246 0.000 1.237 269 N CA -0.345 52.678 53.050 -0.046 0.000 0.838 269 N CB 2.235 40.772 38.487 0.083 0.000 1.593 269 N HN 0.652 nan 8.380 nan 0.000 0.485 270 T N -1.587 112.817 114.554 -0.250 0.000 2.762 270 T HA 0.839 5.189 4.350 -0.000 0.000 0.301 270 T C -1.026 173.604 174.700 -0.115 0.000 1.299 270 T CA -0.677 61.149 62.100 -0.458 0.000 1.005 270 T CB 1.164 69.659 68.868 -0.621 0.000 1.377 270 T HN 0.672 nan 8.240 nan 0.000 0.504 271 S N -0.969 114.717 115.700 -0.024 0.000 2.686 271 S HA 0.404 4.874 4.470 -0.000 0.000 0.273 271 S C -1.165 173.495 174.600 0.100 0.000 1.060 271 S CA -0.801 57.428 58.200 0.047 0.000 0.845 271 S CB 0.424 63.674 63.200 0.084 0.000 1.086 271 S HN 0.847 nan 8.310 nan 0.000 0.461 272 L N 1.305 122.564 121.223 0.059 0.000 2.766 272 L HA 0.441 4.781 4.340 -0.000 0.000 0.242 272 L C -0.005 176.894 176.870 0.049 0.000 1.136 272 L CA -0.200 54.676 54.840 0.059 0.000 0.933 272 L CB 0.137 42.212 42.059 0.027 0.000 1.241 272 L HN 0.291 nan 8.230 nan 0.000 0.522 273 K N 1.471 121.901 120.400 0.049 0.000 2.292 273 K HA 0.127 4.446 4.320 -0.000 0.000 0.270 273 K C 0.633 177.260 176.600 0.045 0.000 1.062 273 K CA -0.078 56.232 56.287 0.039 0.000 0.916 273 K CB 1.872 34.391 32.500 0.031 0.000 1.166 273 K HN 0.051 nan 8.250 nan 0.000 0.458 274 E N 2.685 122.906 120.200 0.034 0.000 2.187 274 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 274 E C 0.615 177.238 176.600 0.039 0.000 1.004 274 E CA 1.619 58.037 56.400 0.030 0.000 0.813 274 E CB 0.377 30.088 29.700 0.019 0.000 0.736 274 E HN 0.527 nan 8.360 nan 0.000 0.468 275 E N -0.256 119.966 120.200 0.036 0.000 2.077 275 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 275 E C 2.248 178.877 176.600 0.047 0.000 0.989 275 E CA 0.913 57.335 56.400 0.036 0.000 0.800 275 E CB -0.022 29.694 29.700 0.026 0.000 0.746 275 E HN 0.248 nan 8.360 nan 0.000 0.452 276 R N 0.299 120.831 120.500 0.053 0.000 2.119 276 R HA 0.021 4.360 4.340 -0.000 0.000 0.222 276 R C 2.422 178.786 176.300 0.107 0.000 1.088 276 R CA 0.591 56.731 56.100 0.067 0.000 0.984 276 R CB -0.135 30.200 30.300 0.058 0.000 0.884 276 R HN 0.190 nan 8.270 nan 0.000 0.447 277 I N 1.271 121.911 120.570 0.116 0.000 2.179 277 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 277 I C 2.151 178.402 176.117 0.223 0.000 1.088 277 I CA 1.558 62.958 61.300 0.165 0.000 1.357 277 I CB -0.230 37.801 38.000 0.052 0.000 1.051 277 I HN 0.160 nan 8.210 nan 0.000 0.409 278 K N 0.627 121.111 120.400 0.139 0.000 1.985 278 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 278 K C 2.001 178.663 176.600 0.103 0.000 1.047 278 K CA 1.770 58.130 56.287 0.122 0.000 0.932 278 K CB -0.413 32.133 32.500 0.076 0.000 0.716 278 K HN 0.292 nan 8.250 nan 0.000 0.439 279 E N 1.324 121.571 120.200 0.079 0.000 2.236 279 E HA -0.286 4.064 4.350 -0.000 0.000 0.205 279 E C 1.604 178.236 176.600 0.053 0.000 1.028 279 E CA 1.261 57.695 56.400 0.055 0.000 0.827 279 E CB -0.095 29.631 29.700 0.043 0.000 0.735 279 E HN 0.285 nan 8.360 nan 0.000 0.470 280 N N -0.429 118.325 118.700 0.091 0.000 2.289 280 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 280 N C 1.574 177.042 175.510 -0.069 0.000 1.016 280 N CA 1.028 54.117 53.050 0.065 0.000 0.872 280 N CB -0.066 38.556 38.487 0.225 0.000 0.973 280 N HN 0.308 nan 8.380 nan 0.000 0.433 281 M N 1.071 120.636 119.600 -0.059 0.000 2.374 281 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 281 M C 1.713 177.989 176.300 -0.041 0.000 1.067 281 M CA 1.016 56.268 55.300 -0.081 0.000 1.103 281 M CB -0.827 31.783 32.600 0.017 0.000 1.402 281 M HN 0.143 nan 8.290 nan 0.000 0.444 282 Q N -0.728 119.069 119.800 -0.004 0.000 2.368 282 Q HA -0.127 4.213 4.340 -0.000 0.000 0.210 282 Q C 1.951 177.997 176.000 0.075 0.000 0.982 282 Q CA 0.944 56.783 55.803 0.061 0.000 0.884 282 Q CB -0.365 28.405 28.738 0.052 0.000 0.933 282 Q HN 0.345 nan 8.270 nan 0.000 0.460 283 V N 0.178 120.000 119.914 -0.152 0.000 3.099 283 V HA -0.211 3.909 4.120 -0.000 0.000 0.269 283 V C 0.755 176.596 176.094 -0.421 0.000 1.150 283 V CA 1.410 63.541 62.300 -0.281 0.000 1.165 283 V CB -0.390 31.110 31.823 -0.538 0.000 0.756 283 V HN 0.288 nan 8.190 nan 0.000 0.527 284 F N -0.299 119.664 119.950 0.021 0.000 2.695 284 F HA 0.315 4.842 4.527 -0.000 0.000 0.303 284 F C 2.015 177.854 175.800 0.064 0.000 1.091 284 F CA -0.118 57.870 58.000 -0.019 0.000 1.300 284 F CB -0.038 38.989 39.000 0.046 0.000 1.071 284 F HN 0.245 nan 8.300 nan 0.000 0.578 285 E N -0.063 120.320 120.200 0.305 0.000 2.474 285 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 285 E C -0.329 176.503 176.600 0.387 0.000 1.041 285 E CA 0.277 56.858 56.400 0.302 0.000 0.874 285 E CB 0.303 30.146 29.700 0.238 0.000 0.914 285 E HN 0.318 nan 8.360 nan 0.000 0.498 286 F N -1.215 118.753 119.950 0.030 0.000 2.711 286 F HA 0.522 5.049 4.527 -0.000 0.000 0.313 286 F C -1.198 174.600 175.800 -0.003 0.000 1.141 286 F CA -1.434 56.584 58.000 0.031 0.000 0.941 286 F CB 0.873 39.895 39.000 0.036 0.000 1.349 286 F HN -0.370 nan 8.300 nan 0.000 0.464 287 Q N 1.035 120.821 119.800 -0.024 0.000 2.445 287 Q HA 0.769 5.109 4.340 -0.000 0.000 0.281 287 Q C -1.627 174.321 176.000 -0.087 0.000 1.101 287 Q CA -1.181 54.526 55.803 -0.162 0.000 0.833 287 Q CB 3.234 31.958 28.738 -0.023 0.000 1.416 287 Q HN 0.684 nan 8.270 nan 0.000 0.451 288 L N 1.313 122.465 121.223 -0.118 0.000 2.322 288 L HA 0.412 4.751 4.340 -0.000 0.000 0.281 288 L C 0.054 176.983 176.870 0.099 0.000 1.014 288 L CA -0.818 53.999 54.840 -0.039 0.000 0.815 288 L CB 1.886 43.865 42.059 -0.132 0.000 1.247 288 L HN 0.762 nan 8.230 nan 0.000 0.421 289 S N 0.572 116.414 115.700 0.236 0.000 2.560 289 S HA -0.052 4.417 4.470 -0.000 0.000 0.276 289 S C 1.290 175.949 174.600 0.098 0.000 1.350 289 S CA -0.069 58.226 58.200 0.158 0.000 1.024 289 S CB 0.951 64.251 63.200 0.167 0.000 0.864 289 S HN 0.777 nan 8.310 nan 0.000 0.536 290 S N 0.824 116.563 115.700 0.066 0.000 2.419 290 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 290 S C 1.404 176.035 174.600 0.051 0.000 1.016 290 S CA 0.968 59.197 58.200 0.047 0.000 0.974 290 S CB -0.593 62.626 63.200 0.032 0.000 0.786 290 S HN 0.803 nan 8.310 nan 0.000 0.492 291 E N 1.453 121.688 120.200 0.058 0.000 2.033 291 E HA -0.103 4.246 4.350 -0.000 0.000 0.189 291 E C 1.569 178.205 176.600 0.061 0.000 0.979 291 E CA 1.135 57.565 56.400 0.051 0.000 0.802 291 E CB -0.293 29.435 29.700 0.046 0.000 0.763 291 E HN 0.540 nan 8.360 nan 0.000 0.449 292 D N 0.459 120.917 120.400 0.096 0.000 2.228 292 D HA -0.164 4.476 4.640 -0.000 0.000 0.203 292 D C 1.856 178.190 176.300 0.056 0.000 0.988 292 D CA 0.903 54.966 54.000 0.105 0.000 0.864 292 D CB 0.005 40.938 40.800 0.221 0.000 0.928 292 D HN 0.137 nan 8.370 nan 0.000 0.469 293 M N 0.485 120.128 119.600 0.071 0.000 2.156 293 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 293 M C 1.947 178.293 176.300 0.077 0.000 1.067 293 M CA 1.109 56.468 55.300 0.098 0.000 1.131 293 M CB -0.504 32.160 32.600 0.107 0.000 1.368 293 M HN -0.038 nan 8.290 nan 0.000 0.416 294 K N -0.366 120.064 120.400 0.051 0.000 2.283 294 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 294 K C 1.976 178.580 176.600 0.007 0.000 1.048 294 K CA 0.829 57.136 56.287 0.034 0.000 0.948 294 K CB -0.196 32.319 32.500 0.025 0.000 0.742 294 K HN 0.151 nan 8.250 nan 0.000 0.458 295 V N 2.087 121.998 119.914 -0.005 0.000 2.244 295 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 295 V C 2.257 178.302 176.094 -0.082 0.000 1.042 295 V CA 1.617 63.901 62.300 -0.027 0.000 1.006 295 V CB -0.451 31.364 31.823 -0.013 0.000 0.641 295 V HN 0.256 nan 8.190 nan 0.000 0.446 296 L N -0.021 121.099 121.223 -0.172 0.000 2.127 296 L HA -0.210 4.129 4.340 -0.000 0.000 0.211 296 L C 2.269 178.955 176.870 -0.307 0.000 1.089 296 L CA 1.476 56.088 54.840 -0.381 0.000 0.757 296 L CB -0.895 40.662 42.059 -0.838 0.000 0.899 296 L HN 0.393 nan 8.230 nan 0.000 0.434 297 D N 0.289 120.615 120.400 -0.123 0.000 2.311 297 D HA -0.133 4.507 4.640 -0.000 0.000 0.212 297 D C 1.912 178.206 176.300 -0.010 0.000 0.972 297 D CA 1.449 55.456 54.000 0.012 0.000 0.887 297 D CB -0.027 40.814 40.800 0.068 0.000 0.915 297 D HN 0.454 nan 8.370 nan 0.000 0.497 298 G N -0.203 108.578 108.800 -0.031 0.000 3.088 298 G HA2 0.076 4.036 3.960 -0.000 0.000 0.217 298 G HA3 0.076 4.036 3.960 -0.000 0.000 0.217 298 G C 1.560 176.462 174.900 0.004 0.000 1.159 298 G CA -0.280 44.814 45.100 -0.011 0.000 0.760 298 G HN 0.206 nan 8.290 nan 0.000 0.550 299 L N 0.160 121.382 121.223 -0.002 0.000 2.395 299 L HA 0.084 4.424 4.340 -0.000 0.000 0.218 299 L C 1.219 178.181 176.870 0.153 0.000 1.130 299 L CA -0.323 54.567 54.840 0.083 0.000 0.826 299 L CB -0.375 41.710 42.059 0.044 0.000 0.941 299 L HN 0.132 nan 8.230 nan 0.000 0.451 300 N N 1.989 120.732 118.700 0.072 0.000 2.293 300 N HA -0.137 4.603 4.740 -0.000 0.000 0.253 300 N C 0.472 176.006 175.510 0.040 0.000 1.248 300 N CA 0.599 53.684 53.050 0.059 0.000 0.845 300 N CB 0.334 38.824 38.487 0.005 0.000 1.073 300 N HN 0.227 nan 8.380 nan 0.000 0.464 301 R N 1.348 121.862 120.500 0.023 0.000 2.522 301 R HA 0.225 4.564 4.340 -0.000 0.000 0.373 301 R C -0.299 175.967 176.300 -0.056 0.000 1.062 301 R CA -0.628 55.451 56.100 -0.035 0.000 1.167 301 R CB -1.216 29.028 30.300 -0.093 0.000 1.378 301 R HN 0.437 nan 8.270 nan 0.000 0.662 302 N N 1.152 119.819 118.700 -0.055 0.000 2.666 302 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 302 N C -0.471 174.985 175.510 -0.090 0.000 1.063 302 N CA 1.340 54.347 53.050 -0.073 0.000 0.750 302 N CB -0.431 38.029 38.487 -0.045 0.000 0.992 302 N HN 0.564 nan 8.380 nan 0.000 0.542 303 M N 0.801 120.336 119.600 -0.109 0.000 2.264 303 M HA 0.121 4.601 4.480 -0.000 0.000 0.340 303 M C 0.147 176.301 176.300 -0.244 0.000 1.420 303 M CA 0.014 55.206 55.300 -0.180 0.000 1.254 303 M CB 0.416 32.863 32.600 -0.254 0.000 1.575 303 M HN 0.097 nan 8.290 nan 0.000 0.452 304 R N 3.801 124.198 120.500 -0.171 0.000 2.230 304 R HA 0.169 4.508 4.340 -0.000 0.000 0.337 304 R C -0.634 175.668 176.300 0.003 0.000 1.063 304 R CA -0.243 55.776 56.100 -0.136 0.000 0.935 304 R CB 0.316 30.506 30.300 -0.183 0.000 1.121 304 R HN 0.755 nan 8.270 nan 0.000 0.486 305 Y N 3.613 123.989 120.300 0.126 0.000 2.509 305 Y HA 0.052 4.601 4.550 -0.000 0.000 0.293 305 Y C 0.702 176.688 175.900 0.144 0.000 1.133 305 Y CA 0.496 58.664 58.100 0.113 0.000 1.283 305 Y CB 0.338 38.831 38.460 0.055 0.000 1.001 305 Y HN 0.427 nan 8.280 nan 0.000 0.555 306 I N 2.572 123.307 120.570 0.276 0.000 2.833 306 I HA 0.172 4.342 4.170 -0.000 0.000 0.286 306 I C -1.789 174.489 176.117 0.269 0.000 1.287 306 I CA -1.229 60.251 61.300 0.300 0.000 1.046 306 I CB 1.461 39.702 38.000 0.400 0.000 1.612 306 I HN -0.144 nan 8.210 nan 0.000 0.585 307 P HA 0.033 nan 4.420 nan 0.000 0.241 307 P C 0.701 178.528 177.300 0.879 0.000 1.191 307 P CA 0.453 63.862 63.100 0.514 0.000 0.771 307 P CB 0.478 32.491 31.700 0.522 0.000 0.929 308 A N 0.020 123.203 122.820 0.604 0.000 2.667 308 A HA -0.117 4.203 4.320 -0.000 0.000 0.298 308 A C 1.625 179.519 177.584 0.518 0.000 1.483 308 A CA 0.627 53.020 52.037 0.594 0.000 0.738 308 A CB -2.210 17.199 19.000 0.682 0.000 1.067 308 A HN 0.412 nan 8.150 nan 0.000 0.451 309 A N -0.160 122.750 122.820 0.150 0.000 1.986 309 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 309 A C 1.836 179.374 177.584 -0.076 0.000 1.171 309 A CA 2.004 54.010 52.037 -0.052 0.000 0.640 309 A CB -0.309 18.458 19.000 -0.387 0.000 0.811 309 A HN 1.917 nan 8.150 nan 0.000 0.451 310 I N -1.789 118.744 120.570 -0.061 0.000 3.010 310 I HA -0.101 4.069 4.170 -0.000 0.000 0.271 310 I C 1.173 177.140 176.117 -0.249 0.000 1.293 310 I CA 0.809 62.026 61.300 -0.139 0.000 1.452 310 I CB -0.553 37.361 38.000 -0.145 0.000 1.082 310 I HN 0.280 nan 8.210 nan 0.000 0.484 311 F N -0.511 119.431 119.950 -0.014 0.000 2.717 311 F HA 0.161 4.687 4.527 -0.000 0.000 0.297 311 F C 2.070 177.640 175.800 -0.384 0.000 1.113 311 F CA -0.127 57.851 58.000 -0.036 0.000 1.319 311 F CB -0.345 38.663 39.000 0.013 0.000 1.097 311 F HN -0.188 nan 8.300 nan 0.000 0.595 312 K N 0.386 120.371 120.400 -0.690 0.000 2.195 312 K HA -0.273 4.047 4.320 -0.000 0.000 0.216 312 K C 2.031 178.340 176.600 -0.486 0.000 1.039 312 K CA 1.822 57.448 56.287 -1.101 0.000 0.940 312 K CB -1.310 30.796 32.500 -0.656 0.000 0.778 312 K HN 0.430 nan 8.250 nan 0.000 0.475 313 G N 0.481 109.203 108.800 -0.129 0.000 2.920 313 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.208 313 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.208 313 G C 0.411 175.297 174.900 -0.024 0.000 1.159 313 G CA -0.207 44.905 45.100 0.020 0.000 0.784 313 G HN 0.311 nan 8.290 nan 0.000 0.535 314 H N 1.093 119.946 119.070 -0.362 0.000 2.732 314 H HA 0.142 4.698 4.556 -0.000 0.000 0.351 314 H C -1.504 173.632 175.328 -0.321 0.000 1.090 314 H CA -1.480 54.085 56.048 -0.805 0.000 1.431 314 H CB 1.978 31.236 29.762 -0.839 0.000 1.447 314 H HN -0.077 nan 8.280 nan 0.000 0.582 315 P HA -0.070 nan 4.420 nan 0.000 0.220 315 P C 0.321 177.668 177.300 0.077 0.000 1.148 315 P CA 1.281 64.336 63.100 -0.075 0.000 0.803 315 P CB 0.428 32.017 31.700 -0.185 0.000 0.782 316 N N -3.057 115.837 118.700 0.324 0.000 2.230 316 N HA 0.051 4.791 4.740 -0.000 0.000 0.202 316 N C -0.513 174.890 175.510 -0.179 0.000 1.119 316 N CA -0.394 52.634 53.050 -0.036 0.000 0.851 316 N CB -0.341 38.036 38.487 -0.182 0.000 0.990 316 N HN 0.089 nan 8.380 nan 0.000 0.497 317 W N 4.162 125.305 121.300 -0.261 0.000 2.611 317 W HA 0.016 4.676 4.660 0.000 0.000 0.346 317 W C -1.287 175.023 176.519 -0.347 0.000 1.365 317 W CA -1.667 55.482 57.345 -0.327 0.000 1.313 317 W CB 0.559 29.932 29.460 -0.146 0.000 1.351 317 W HN 0.159 nan 8.180 nan 0.000 0.576 318 P HA -0.233 nan 4.420 nan 0.000 0.219 318 P C 0.785 177.649 177.300 -0.727 0.000 1.146 318 P CA 1.562 64.164 63.100 -0.829 0.000 0.808 318 P CB -0.065 31.097 31.700 -0.897 0.000 0.779 319 F N -0.900 118.437 119.950 -1.022 0.000 2.664 319 F HA 0.248 4.775 4.527 -0.000 0.000 0.301 319 F C 2.079 177.573 175.800 -0.511 0.000 1.126 319 F CA -0.503 56.986 58.000 -0.852 0.000 1.373 319 F CB -1.280 37.073 39.000 -1.078 0.000 1.042 319 F HN -0.123 nan 8.300 nan 0.000 0.535 320 L N -0.808 120.342 121.223 -0.121 0.000 2.354 320 L HA 0.138 4.477 4.340 -0.000 0.000 0.212 320 L C 0.389 177.298 176.870 0.065 0.000 1.091 320 L CA 0.413 55.337 54.840 0.139 0.000 0.828 320 L CB 0.002 42.210 42.059 0.250 0.000 0.973 320 L HN -0.093 nan 8.230 nan 0.000 0.461 321 D N -0.406 119.990 120.400 -0.007 0.000 2.414 321 D HA -0.082 4.558 4.640 -0.000 0.000 0.251 321 D C 0.814 177.127 176.300 0.022 0.000 1.252 321 D CA 0.038 54.027 54.000 -0.019 0.000 0.999 321 D CB 0.540 41.283 40.800 -0.095 0.000 1.093 321 D HN 0.071 nan 8.370 nan 0.000 0.515 322 E N -0.805 119.421 120.200 0.043 0.000 2.274 322 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 322 E C -0.528 176.215 176.600 0.239 0.000 0.996 322 E CA 0.566 57.044 56.400 0.131 0.000 0.840 322 E CB 0.200 30.010 29.700 0.183 0.000 0.772 322 E HN 0.511 nan 8.360 nan 0.000 0.491 323 Y N 0.000 120.286 120.300 -0.024 0.000 2.660 323 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 323 Y CA 0.000 58.086 58.100 -0.023 0.000 1.940 323 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758