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 2xk7_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRAEDYEVLY TIGTXXXGRC QKIRRKSDGK ILVWKELDYG SMTEAEKQML DATA SEQUENCE VSEVNLLREL KHPNIVRYYD RIIDRTNTTL YIVMEYCEGG DLASVITKGT DATA SEQUENCE KERQYLDEEF VLRVMTQLTL ALKECHRRSX XXXXXXXRDL KPANVFLDGK DATA SEQUENCE QNVKLGDXXX XXXXXXXXXX XXXFVGTPYY MSPEQMNXXX XNEKSDIWSL DATA SEQUENCE GCLLYELCAL MPPFTAFSQK ELAGKIREGK FRRIPYRYSD ELNEIITRML DATA SEQUENCE NLKDYHRPSV EEILENPLIL EHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.697 174.600 0.162 0.000 1.055 3 S CA 0.000 58.292 58.200 0.153 0.000 1.107 3 S CB 0.000 63.319 63.200 0.198 0.000 0.593 4 R N 0.720 121.318 120.500 0.163 0.000 2.832 4 R HA 0.998 5.316 4.340 -0.037 0.000 0.271 4 R C 1.258 177.698 176.300 0.233 0.000 0.996 4 R CA -0.581 55.611 56.100 0.153 0.000 0.977 4 R CB 0.139 30.495 30.300 0.094 0.000 1.168 4 R HN 1.766 nan 8.270 nan 0.000 0.482 5 A N 0.363 123.291 122.820 0.182 0.000 1.940 5 A HA -0.212 4.086 4.320 -0.037 0.000 0.219 5 A C 1.888 179.634 177.584 0.269 0.000 1.176 5 A CA 2.179 54.346 52.037 0.216 0.000 0.631 5 A CB -0.497 18.504 19.000 0.002 0.000 0.814 5 A HN 0.996 nan 8.150 nan 0.000 0.446 6 E N -0.289 119.997 120.200 0.144 0.000 2.333 6 E HA -0.206 4.122 4.350 -0.037 0.000 0.198 6 E C 0.556 177.172 176.600 0.026 0.000 1.007 6 E CA 1.206 57.655 56.400 0.082 0.000 0.845 6 E CB -0.359 29.369 29.700 0.047 0.000 0.766 6 E HN 0.471 nan 8.360 nan 0.000 0.507 7 D N -0.342 120.060 120.400 0.004 0.000 2.371 7 D HA -0.026 4.591 4.640 -0.037 0.000 0.221 7 D C -0.449 175.559 176.300 -0.486 0.000 0.986 7 D CA 0.821 54.673 54.000 -0.247 0.000 0.899 7 D CB 0.048 40.638 40.800 -0.350 0.000 0.902 7 D HN 0.305 nan 8.370 nan 0.000 0.530 8 Y N -0.355 119.921 120.300 -0.040 0.000 2.576 8 Y HA 0.390 4.918 4.550 -0.037 0.000 0.346 8 Y C 0.085 175.873 175.900 -0.186 0.000 1.018 8 Y CA -1.182 56.821 58.100 -0.161 0.000 1.050 8 Y CB 1.819 40.103 38.460 -0.294 0.000 1.280 8 Y HN -0.374 nan 8.280 nan 0.000 0.474 9 E N 1.082 121.227 120.200 -0.091 0.000 2.199 9 E HA 0.526 4.854 4.350 -0.037 0.000 0.265 9 E C -1.638 174.816 176.600 -0.244 0.000 0.882 9 E CA -0.762 55.564 56.400 -0.124 0.000 0.759 9 E CB 1.533 31.182 29.700 -0.085 0.000 1.148 9 E HN 0.477 nan 8.360 nan 0.000 0.412 10 V N 6.535 126.311 119.914 -0.230 0.000 2.529 10 V HA -0.035 4.063 4.120 -0.037 0.000 0.292 10 V C 1.362 177.351 176.094 -0.174 0.000 1.028 10 V CA 0.460 62.599 62.300 -0.268 0.000 1.074 10 V CB 0.611 32.379 31.823 -0.092 0.000 0.958 10 V HN 0.839 nan 8.190 nan 0.000 0.481 11 L N 5.067 126.142 121.223 -0.246 0.000 2.071 11 L HA 0.196 4.514 4.340 -0.037 0.000 0.201 11 L C 0.427 177.326 176.870 0.048 0.000 1.076 11 L CA 1.027 55.795 54.840 -0.121 0.000 0.755 11 L CB -0.076 41.854 42.059 -0.216 0.000 0.915 11 L HN 0.848 nan 8.230 nan 0.000 0.445 12 Y N -4.346 115.901 120.300 -0.089 0.000 2.774 12 Y HA 0.359 4.887 4.550 -0.037 0.000 0.346 12 Y C -0.838 175.050 175.900 -0.020 0.000 1.222 12 Y CA -1.535 56.542 58.100 -0.038 0.000 1.088 12 Y CB 0.321 38.764 38.460 -0.029 0.000 1.354 12 Y HN -0.355 nan 8.280 nan 0.000 0.455 13 T N 2.657 117.342 114.554 0.220 0.000 2.780 13 T HA 0.383 4.710 4.350 -0.037 0.000 0.294 13 T C 1.058 175.896 174.700 0.231 0.000 0.949 13 T CA -0.238 61.954 62.100 0.154 0.000 1.074 13 T CB 0.599 69.555 68.868 0.147 0.000 0.910 13 T HN 0.665 nan 8.240 nan 0.000 0.501 14 I N 1.699 122.356 120.570 0.146 0.000 2.339 14 I HA 0.249 4.396 4.170 -0.037 0.000 0.245 14 I C 1.506 177.719 176.117 0.160 0.000 1.096 14 I CA 0.488 61.900 61.300 0.187 0.000 1.408 14 I CB 0.063 38.153 38.000 0.150 0.000 1.092 14 I HN 0.692 nan 8.210 nan 0.000 0.423 15 G N -0.901 107.979 108.800 0.134 0.000 2.682 15 G HA2 0.711 4.649 3.960 -0.037 0.000 0.290 15 G HA3 0.711 4.649 3.960 -0.037 0.000 0.290 15 G C -1.065 173.899 174.900 0.107 0.000 1.425 15 G CA 0.385 45.557 45.100 0.120 0.000 0.807 15 G HN 0.209 nan 8.290 nan 0.000 0.482 21 R N -0.591 119.940 120.500 0.052 0.000 2.532 21 R HA 0.593 4.911 4.340 -0.037 0.000 0.295 21 R C -1.036 175.352 176.300 0.148 0.000 0.968 21 R CA -0.366 55.795 56.100 0.102 0.000 0.916 21 R CB 1.621 31.994 30.300 0.122 0.000 1.124 21 R HN 0.612 nan 8.270 nan 0.000 0.463 22 C N 4.124 123.514 119.300 0.149 0.000 2.303 22 C HA 0.494 4.932 4.460 -0.037 0.000 0.326 22 C C -0.928 174.147 174.990 0.141 0.000 1.285 22 C CA -0.258 58.858 59.018 0.163 0.000 1.675 22 C CB 0.513 28.327 27.740 0.122 0.000 2.289 22 C HN 0.769 nan 8.230 nan 0.000 0.512 23 Q N 3.754 123.640 119.800 0.144 0.000 2.372 23 Q HA 0.371 4.689 4.340 -0.037 0.000 0.273 23 Q C -1.246 174.580 176.000 -0.290 0.000 1.078 23 Q CA -0.603 55.175 55.803 -0.043 0.000 0.806 23 Q CB 2.572 31.341 28.738 0.051 0.000 1.332 23 Q HN 0.714 nan 8.270 nan 0.000 0.435 24 K N 3.371 123.481 120.400 -0.484 0.000 2.258 24 K HA 0.471 4.769 4.320 -0.037 0.000 0.284 24 K C -0.618 175.590 176.600 -0.654 0.000 1.051 24 K CA -0.159 55.738 56.287 -0.650 0.000 0.923 24 K CB 0.468 32.387 32.500 -0.968 0.000 1.046 24 K HN 0.628 nan 8.250 nan 0.000 0.474 25 I N 0.045 120.243 120.570 -0.620 0.000 3.042 25 I HA 0.584 4.732 4.170 -0.037 0.000 0.310 25 I C -1.259 174.624 176.117 -0.390 0.000 1.117 25 I CA -1.287 59.651 61.300 -0.603 0.000 1.003 25 I CB 2.187 39.612 38.000 -0.959 0.000 1.228 25 I HN 0.549 nan 8.210 nan 0.000 0.443 26 R N 3.066 123.403 120.500 -0.271 0.000 2.476 26 R HA 0.413 4.730 4.340 -0.037 0.000 0.305 26 R C -0.891 175.359 176.300 -0.083 0.000 0.965 26 R CA -0.781 55.221 56.100 -0.163 0.000 0.867 26 R CB 1.755 31.965 30.300 -0.151 0.000 1.176 26 R HN 0.869 nan 8.270 nan 0.000 0.447 27 R N 4.289 124.757 120.500 -0.055 0.000 2.370 27 R HA 0.040 4.358 4.340 -0.037 0.000 0.309 27 R C 0.230 176.412 176.300 -0.197 0.000 1.059 27 R CA 0.251 56.241 56.100 -0.184 0.000 0.981 27 R CB 0.724 30.939 30.300 -0.141 0.000 0.972 27 R HN 0.698 nan 8.270 nan 0.000 0.437 28 K N 1.552 121.808 120.400 -0.241 0.000 2.147 28 K HA -0.140 4.158 4.320 -0.037 0.000 0.205 28 K C 1.987 178.510 176.600 -0.128 0.000 1.049 28 K CA 1.861 58.054 56.287 -0.157 0.000 0.936 28 K CB 0.078 32.490 32.500 -0.146 0.000 0.722 28 K HN 0.715 nan 8.250 nan 0.000 0.446 29 S N 1.633 117.244 115.700 -0.148 0.000 2.368 29 S HA -0.149 4.298 4.470 -0.037 0.000 0.224 29 S C 1.414 175.969 174.600 -0.075 0.000 1.029 29 S CA 1.659 59.797 58.200 -0.103 0.000 0.988 29 S CB -0.140 62.997 63.200 -0.105 0.000 0.838 29 S HN 0.423 nan 8.310 nan 0.000 0.462 30 D N -1.388 118.966 120.400 -0.077 0.000 2.520 30 D HA 0.262 4.879 4.640 -0.037 0.000 0.223 30 D C 1.265 177.533 176.300 -0.054 0.000 1.186 30 D CA 0.470 54.438 54.000 -0.053 0.000 0.821 30 D CB -0.333 40.444 40.800 -0.040 0.000 1.072 30 D HN 0.638 nan 8.370 nan 0.000 0.518 31 G N 1.258 110.015 108.800 -0.072 0.000 2.148 31 G HA2 -0.366 3.572 3.960 -0.037 0.000 0.254 31 G HA3 -0.366 3.572 3.960 -0.037 0.000 0.254 31 G C 0.209 175.066 174.900 -0.071 0.000 0.981 31 G CA 0.362 45.420 45.100 -0.070 0.000 0.670 31 G HN 0.625 nan 8.290 nan 0.000 0.528 32 K N 0.701 121.057 120.400 -0.072 0.000 2.451 32 K HA 0.341 4.638 4.320 -0.037 0.000 0.280 32 K C 0.891 177.428 176.600 -0.104 0.000 1.020 32 K CA -0.386 55.856 56.287 -0.075 0.000 1.008 32 K CB 0.134 32.586 32.500 -0.080 0.000 0.917 32 K HN 0.087 nan 8.250 nan 0.000 0.478 33 I N 6.721 127.229 120.570 -0.103 0.000 2.416 33 I HA 0.206 4.354 4.170 -0.037 0.000 0.288 33 I C 0.287 176.304 176.117 -0.167 0.000 1.051 33 I CA -0.008 61.195 61.300 -0.162 0.000 1.375 33 I CB 0.071 37.977 38.000 -0.156 0.000 1.407 33 I HN 0.677 nan 8.210 nan 0.000 0.516 34 L N 6.143 127.220 121.223 -0.244 0.000 2.332 34 L HA 0.742 5.060 4.340 -0.037 0.000 0.242 34 L C -0.513 176.205 176.870 -0.252 0.000 1.127 34 L CA -1.008 53.698 54.840 -0.223 0.000 0.948 34 L CB 2.214 44.105 42.059 -0.281 0.000 1.553 34 L HN 0.402 nan 8.230 nan 0.000 0.419 35 V N -2.453 117.363 119.914 -0.163 0.000 3.040 35 V HA 0.769 4.867 4.120 -0.037 0.000 0.312 35 V C -2.036 174.033 176.094 -0.040 0.000 1.115 35 V CA -0.454 61.751 62.300 -0.159 0.000 0.998 35 V CB 2.090 33.901 31.823 -0.021 0.000 1.042 35 V HN 0.813 nan 8.190 nan 0.000 0.433 36 W N 1.494 122.741 121.300 -0.088 0.000 2.950 36 W HA 0.783 5.420 4.660 -0.037 0.000 0.340 36 W C -1.000 175.548 176.519 0.048 0.000 1.139 36 W CA -2.170 55.163 57.345 -0.020 0.000 1.188 36 W CB 1.424 30.853 29.460 -0.053 0.000 1.426 36 W HN 0.869 nan 8.180 nan 0.000 0.531 37 K N 2.318 122.921 120.400 0.339 0.000 2.213 37 K HA 0.240 4.538 4.320 -0.037 0.000 0.270 37 K C -0.755 175.874 176.600 0.048 0.000 1.002 37 K CA -0.325 56.076 56.287 0.190 0.000 0.868 37 K CB 1.284 33.861 32.500 0.128 0.000 1.093 37 K HN 0.754 nan 8.250 nan 0.000 0.454 38 E N 5.410 125.606 120.200 -0.006 0.000 2.167 38 E HA 0.216 4.544 4.350 -0.037 0.000 0.284 38 E C -1.192 175.282 176.600 -0.211 0.000 1.016 38 E CA -0.540 55.712 56.400 -0.247 0.000 0.817 38 E CB 0.674 30.290 29.700 -0.141 0.000 1.080 38 E HN 0.478 nan 8.360 nan 0.000 0.397 39 L N 4.303 125.350 121.223 -0.292 0.000 2.343 39 L HA 0.312 4.630 4.340 -0.037 0.000 0.278 39 L C -0.404 176.355 176.870 -0.185 0.000 0.996 39 L CA -0.984 53.759 54.840 -0.163 0.000 0.831 39 L CB 1.559 43.568 42.059 -0.085 0.000 1.232 39 L HN 0.477 nan 8.230 nan 0.000 0.413 40 D N 2.706 123.003 120.400 -0.171 0.000 2.365 40 D HA 0.051 4.669 4.640 -0.037 0.000 0.237 40 D C 0.216 176.419 176.300 -0.161 0.000 1.190 40 D CA -0.158 53.701 54.000 -0.235 0.000 0.867 40 D CB 0.865 41.549 40.800 -0.192 0.000 1.050 40 D HN 0.459 nan 8.370 nan 0.000 0.491 41 Y N 1.816 122.050 120.300 -0.109 0.000 2.468 41 Y HA 0.401 4.929 4.550 -0.037 0.000 0.268 41 Y C 1.791 177.653 175.900 -0.063 0.000 1.177 41 Y CA -0.369 57.681 58.100 -0.082 0.000 1.265 41 Y CB -0.155 38.254 38.460 -0.085 0.000 1.103 41 Y HN 0.268 nan 8.280 nan 0.000 0.522 42 G N 0.561 109.181 108.800 -0.301 0.000 2.475 42 G HA2 -0.261 3.677 3.960 -0.037 0.000 0.220 42 G HA3 -0.261 3.677 3.960 -0.037 0.000 0.220 42 G C 1.438 176.316 174.900 -0.036 0.000 1.125 42 G CA 1.251 46.241 45.100 -0.183 0.000 0.755 42 G HN 0.443 nan 8.290 nan 0.000 0.565 43 S N 0.168 115.852 115.700 -0.027 0.000 2.605 43 S HA 0.358 4.806 4.470 -0.037 0.000 0.217 43 S C 0.754 175.363 174.600 0.015 0.000 0.958 43 S CA -0.206 57.989 58.200 -0.008 0.000 0.919 43 S CB 0.039 63.226 63.200 -0.020 0.000 0.780 43 S HN 0.297 nan 8.310 nan 0.000 0.507 44 M N 2.139 121.769 119.600 0.049 0.000 2.288 44 M HA 0.202 4.659 4.480 -0.037 0.000 0.334 44 M C 0.823 177.144 176.300 0.036 0.000 1.150 44 M CA -0.339 54.989 55.300 0.046 0.000 1.118 44 M CB 0.992 33.634 32.600 0.069 0.000 1.501 44 M HN 0.145 nan 8.290 nan 0.000 0.462 45 T N -1.866 112.697 114.554 0.015 0.000 2.816 45 T HA 0.204 4.532 4.350 -0.037 0.000 0.282 45 T C 0.812 175.511 174.700 -0.002 0.000 0.993 45 T CA -0.689 61.415 62.100 0.006 0.000 0.994 45 T CB 0.748 69.615 68.868 -0.002 0.000 1.025 45 T HN 0.713 nan 8.240 nan 0.000 0.529 46 E N 0.454 120.649 120.200 -0.008 0.000 2.110 46 E HA -0.134 4.194 4.350 -0.037 0.000 0.193 46 E C 2.470 179.054 176.600 -0.026 0.000 0.988 46 E CA 1.095 57.483 56.400 -0.020 0.000 0.804 46 E CB -0.421 29.268 29.700 -0.018 0.000 0.745 46 E HN 0.775 nan 8.360 nan 0.000 0.458 47 A N 1.758 124.566 122.820 -0.019 0.000 1.865 47 A HA -0.266 4.032 4.320 -0.037 0.000 0.217 47 A C 1.952 179.522 177.584 -0.024 0.000 1.191 47 A CA 1.703 53.727 52.037 -0.021 0.000 0.623 47 A CB -0.493 18.497 19.000 -0.016 0.000 0.826 47 A HN 0.185 nan 8.150 nan 0.000 0.444 48 E N -0.588 119.600 120.200 -0.020 0.000 2.150 48 E HA -0.171 4.157 4.350 -0.037 0.000 0.193 48 E C 2.053 178.632 176.600 -0.034 0.000 0.985 48 E CA 1.256 57.644 56.400 -0.021 0.000 0.814 48 E CB -0.107 29.587 29.700 -0.010 0.000 0.752 48 E HN 0.572 nan 8.360 nan 0.000 0.466 49 K N 0.585 120.958 120.400 -0.045 0.000 2.057 49 K HA -0.182 4.116 4.320 -0.037 0.000 0.206 49 K C 2.208 178.755 176.600 -0.088 0.000 1.050 49 K CA 1.055 57.289 56.287 -0.087 0.000 0.935 49 K CB 0.046 32.475 32.500 -0.119 0.000 0.715 49 K HN -0.093 nan 8.250 nan 0.000 0.439 50 Q N 0.637 120.398 119.800 -0.065 0.000 2.084 50 Q HA -0.146 4.172 4.340 -0.037 0.000 0.202 50 Q C 1.935 177.906 176.000 -0.050 0.000 0.978 50 Q CA 1.687 57.456 55.803 -0.056 0.000 0.844 50 Q CB -0.136 28.577 28.738 -0.042 0.000 0.898 50 Q HN 0.190 nan 8.270 nan 0.000 0.426 51 M N -0.819 118.756 119.600 -0.043 0.000 2.229 51 M HA -0.054 4.403 4.480 -0.037 0.000 0.264 51 M C 1.568 177.841 176.300 -0.045 0.000 1.063 51 M CA 1.044 56.322 55.300 -0.037 0.000 1.114 51 M CB -0.282 32.301 32.600 -0.029 0.000 1.387 51 M HN 0.396 nan 8.290 nan 0.000 0.420 52 L N -0.879 120.311 121.223 -0.055 0.000 2.056 52 L HA -0.065 4.253 4.340 -0.037 0.000 0.207 52 L C 2.089 178.914 176.870 -0.075 0.000 1.078 52 L CA 1.435 56.236 54.840 -0.065 0.000 0.749 52 L CB -0.721 41.292 42.059 -0.076 0.000 0.901 52 L HN 0.157 nan 8.230 nan 0.000 0.433 53 V N -0.904 118.963 119.914 -0.079 0.000 2.295 53 V HA -0.287 3.810 4.120 -0.037 0.000 0.246 53 V C 2.578 178.637 176.094 -0.058 0.000 1.049 53 V CA 1.863 64.119 62.300 -0.074 0.000 1.024 53 V CB -0.734 31.045 31.823 -0.073 0.000 0.648 53 V HN 0.502 nan 8.190 nan 0.000 0.447 54 S N -0.396 115.274 115.700 -0.050 0.000 2.359 54 S HA -0.275 4.173 4.470 -0.037 0.000 0.222 54 S C 1.893 176.465 174.600 -0.048 0.000 1.038 54 S CA 1.967 60.142 58.200 -0.042 0.000 1.051 54 S CB -0.397 62.782 63.200 -0.034 0.000 0.944 54 S HN 0.704 nan 8.310 nan 0.000 0.433 55 E N 0.396 120.564 120.200 -0.053 0.000 2.065 55 E HA -0.174 4.154 4.350 -0.037 0.000 0.201 55 E C 2.126 178.672 176.600 -0.089 0.000 1.016 55 E CA 1.584 57.945 56.400 -0.065 0.000 0.818 55 E CB -0.383 29.278 29.700 -0.065 0.000 0.749 55 E HN 0.272 nan 8.360 nan 0.000 0.453 56 V N 1.990 121.850 119.914 -0.090 0.000 2.407 56 V HA -0.237 3.861 4.120 -0.037 0.000 0.248 56 V C 1.802 177.847 176.094 -0.082 0.000 1.055 56 V CA 1.694 63.931 62.300 -0.104 0.000 1.049 56 V CB -0.534 31.240 31.823 -0.082 0.000 0.662 56 V HN 0.251 nan 8.190 nan 0.000 0.455 57 N N 0.455 119.121 118.700 -0.057 0.000 2.166 57 N HA -0.129 4.588 4.740 -0.037 0.000 0.186 57 N C 1.836 177.325 175.510 -0.036 0.000 1.019 57 N CA 1.799 54.827 53.050 -0.037 0.000 0.856 57 N CB -0.674 37.796 38.487 -0.029 0.000 0.993 57 N HN 0.500 nan 8.380 nan 0.000 0.426 58 L N 0.513 121.708 121.223 -0.046 0.000 2.046 58 L HA 0.041 4.359 4.340 -0.037 0.000 0.208 58 L C 2.476 179.318 176.870 -0.045 0.000 1.077 58 L CA 1.421 56.238 54.840 -0.038 0.000 0.747 58 L CB -1.748 40.288 42.059 -0.039 0.000 0.896 58 L HN 0.146 nan 8.230 nan 0.000 0.432 59 L N -0.013 121.149 121.223 -0.102 0.000 2.083 59 L HA -0.183 4.134 4.340 -0.037 0.000 0.209 59 L C 3.435 180.295 176.870 -0.016 0.000 1.083 59 L CA 1.486 56.234 54.840 -0.154 0.000 0.752 59 L CB -1.007 40.762 42.059 -0.484 0.000 0.899 59 L HN 0.609 nan 8.230 nan 0.000 0.433 60 R N 0.707 121.198 120.500 -0.015 0.000 2.152 60 R HA -0.122 4.196 4.340 -0.037 0.000 0.232 60 R C 2.119 178.438 176.300 0.031 0.000 1.117 60 R CA 1.693 57.811 56.100 0.030 0.000 0.981 60 R CB -1.809 28.500 30.300 0.016 0.000 0.870 60 R HN 0.600 nan 8.270 nan 0.000 0.451 61 E N 0.357 120.570 120.200 0.021 0.000 2.371 61 E HA 0.320 4.648 4.350 -0.037 0.000 0.194 61 E C 1.040 177.662 176.600 0.037 0.000 1.012 61 E CA 0.376 56.789 56.400 0.022 0.000 0.860 61 E CB -0.084 29.624 29.700 0.014 0.000 0.811 61 E HN 0.624 nan 8.360 nan 0.000 0.502 62 L N 1.876 123.134 121.223 0.058 0.000 2.363 62 L HA 0.248 4.565 4.340 -0.037 0.000 0.286 62 L C -0.306 176.612 176.870 0.079 0.000 1.106 62 L CA -0.026 54.861 54.840 0.078 0.000 0.859 62 L CB 0.733 42.857 42.059 0.108 0.000 1.223 62 L HN 0.116 nan 8.230 nan 0.000 0.446 63 K N 3.706 124.145 120.400 0.065 0.000 2.449 63 K HA 0.486 4.784 4.320 -0.037 0.000 0.257 63 K C -0.951 175.703 176.600 0.091 0.000 0.989 63 K CA -0.705 55.607 56.287 0.043 0.000 0.916 63 K CB 1.618 34.121 32.500 0.006 0.000 1.136 63 K HN 0.401 nan 8.250 nan 0.000 0.439 64 H N 2.947 121.993 119.070 -0.040 0.000 3.086 64 H HA 0.130 4.664 4.556 -0.036 0.000 0.353 64 H C -2.495 172.771 175.328 -0.104 0.000 1.134 64 H CA -1.597 54.414 56.048 -0.062 0.000 1.248 64 H CB 2.412 32.148 29.762 -0.043 0.000 1.878 64 H HN 0.211 nan 8.280 nan 0.000 0.527 65 P HA -0.050 nan 4.420 nan 0.000 0.219 65 P C 0.097 177.340 177.300 -0.095 0.000 1.146 65 P CA 1.302 64.176 63.100 -0.378 0.000 0.808 65 P CB 0.282 31.327 31.700 -1.093 0.000 0.779 66 N N -1.099 117.737 118.700 0.227 0.000 2.279 66 N HA 0.224 4.942 4.740 -0.037 0.000 0.226 66 N C -0.167 175.413 175.510 0.116 0.000 1.126 66 N CA -0.085 53.070 53.050 0.174 0.000 0.846 66 N CB 0.134 38.721 38.487 0.167 0.000 1.050 66 N HN 0.139 nan 8.380 nan 0.000 0.502 67 I N 0.787 121.428 120.570 0.120 0.000 2.466 67 I HA 0.225 4.373 4.170 -0.037 0.000 0.289 67 I C -0.113 176.015 176.117 0.018 0.000 1.026 67 I CA -1.159 60.182 61.300 0.068 0.000 1.078 67 I CB 2.268 40.309 38.000 0.068 0.000 1.249 67 I HN -0.223 nan 8.210 nan 0.000 0.429 68 V N 5.528 125.430 119.914 -0.019 0.000 2.625 68 V HA -0.102 3.995 4.120 -0.037 0.000 0.305 68 V C 0.616 176.462 176.094 -0.413 0.000 1.055 68 V CA 0.376 62.556 62.300 -0.200 0.000 1.209 68 V CB 0.002 31.651 31.823 -0.289 0.000 0.877 68 V HN 0.618 nan 8.190 nan 0.000 0.489 69 R N 5.316 125.618 120.500 -0.329 0.000 2.267 69 R HA 0.282 4.600 4.340 -0.037 0.000 0.319 69 R C -1.061 174.975 176.300 -0.439 0.000 1.067 69 R CA -0.043 55.873 56.100 -0.308 0.000 0.936 69 R CB 0.130 30.309 30.300 -0.202 0.000 1.006 69 R HN 0.549 nan 8.270 nan 0.000 0.452 70 Y N 4.021 124.298 120.300 -0.039 0.000 2.310 70 Y HA 0.205 4.732 4.550 -0.037 0.000 0.326 70 Y C 0.284 176.144 175.900 -0.066 0.000 1.151 70 Y CA -0.074 58.044 58.100 0.029 0.000 1.195 70 Y CB 0.983 39.464 38.460 0.034 0.000 1.210 70 Y HN 0.632 nan 8.280 nan 0.000 0.483 71 Y N -0.535 119.867 120.300 0.169 0.000 2.607 71 Y HA 0.171 4.699 4.550 -0.037 0.000 0.276 71 Y C 0.257 176.236 175.900 0.131 0.000 1.117 71 Y CA 0.266 58.439 58.100 0.122 0.000 1.273 71 Y CB 0.999 39.518 38.460 0.099 0.000 1.282 71 Y HN 0.562 nan 8.280 nan 0.000 0.514 72 D N -1.005 119.571 120.400 0.295 0.000 2.694 72 D HA 0.265 4.883 4.640 -0.037 0.000 0.260 72 D C -1.546 174.858 176.300 0.173 0.000 1.250 72 D CA -0.753 53.378 54.000 0.219 0.000 0.763 72 D CB 1.295 42.247 40.800 0.253 0.000 1.311 72 D HN 0.122 nan 8.370 nan 0.000 0.420 73 R N 1.425 122.005 120.500 0.134 0.000 2.628 73 R HA 0.781 5.099 4.340 -0.037 0.000 0.288 73 R C -0.998 175.368 176.300 0.109 0.000 0.980 73 R CA -0.817 55.343 56.100 0.101 0.000 0.891 73 R CB 1.307 31.638 30.300 0.052 0.000 1.188 73 R HN 0.318 nan 8.270 nan 0.000 0.450 74 I N 4.148 124.790 120.570 0.120 0.000 2.466 74 I HA 0.353 4.501 4.170 -0.037 0.000 0.289 74 I C -0.658 175.541 176.117 0.137 0.000 1.026 74 I CA -1.209 60.177 61.300 0.143 0.000 1.078 74 I CB 2.163 40.258 38.000 0.159 0.000 1.249 74 I HN 0.558 nan 8.210 nan 0.000 0.429 75 I N 5.411 126.044 120.570 0.106 0.000 2.336 75 I HA 0.203 4.350 4.170 -0.037 0.000 0.292 75 I C -0.049 176.144 176.117 0.126 0.000 0.991 75 I CA -0.008 61.350 61.300 0.096 0.000 1.227 75 I CB 1.009 39.038 38.000 0.048 0.000 1.366 75 I HN 0.439 nan 8.210 nan 0.000 0.466 76 D N 6.284 126.763 120.400 0.132 0.000 2.485 76 D HA 0.266 4.883 4.640 -0.037 0.000 0.256 76 D C 1.317 177.668 176.300 0.086 0.000 1.141 76 D CA -0.161 53.905 54.000 0.110 0.000 0.942 76 D CB 0.763 41.642 40.800 0.132 0.000 1.003 76 D HN 0.596 nan 8.370 nan 0.000 0.507 77 R N 1.557 122.122 120.500 0.109 0.000 2.159 77 R HA -0.169 4.149 4.340 -0.037 0.000 0.237 77 R C 2.019 178.346 176.300 0.046 0.000 1.131 77 R CA 2.271 58.444 56.100 0.123 0.000 0.982 77 R CB -1.710 28.648 30.300 0.097 0.000 0.868 77 R HN 0.600 nan 8.270 nan 0.000 0.453 78 T N -2.599 111.970 114.554 0.024 0.000 2.701 78 T HA -0.079 4.249 4.350 -0.037 0.000 0.263 78 T C 1.996 176.670 174.700 -0.043 0.000 1.040 78 T CA 1.696 63.796 62.100 -0.001 0.000 1.147 78 T CB -0.912 67.963 68.868 0.012 0.000 0.865 78 T HN 0.657 nan 8.240 nan 0.000 0.426 79 N N 1.048 119.710 118.700 -0.062 0.000 2.383 79 N HA 0.251 4.968 4.740 -0.037 0.000 0.192 79 N C 1.196 176.554 175.510 -0.254 0.000 1.141 79 N CA 1.022 54.002 53.050 -0.117 0.000 0.851 79 N CB -0.996 37.442 38.487 -0.081 0.000 0.976 79 N HN 1.042 nan 8.380 nan 0.000 0.465 80 T N -3.029 111.336 114.554 -0.315 0.000 3.639 80 T HA -0.188 4.139 4.350 -0.037 0.000 0.386 80 T C -0.080 173.974 174.700 -1.077 0.000 0.764 80 T CA 1.089 62.695 62.100 -0.823 0.000 1.954 80 T CB -2.783 65.583 68.868 -0.836 0.000 1.755 80 T HN 0.464 nan 8.240 nan 0.000 0.715 81 T N 2.159 116.423 114.554 -0.484 0.000 2.824 81 T HA 0.664 4.992 4.350 -0.037 0.000 0.282 81 T C -0.375 174.161 174.700 -0.273 0.000 0.993 81 T CA -0.866 60.974 62.100 -0.434 0.000 0.967 81 T CB 1.613 70.161 68.868 -0.535 0.000 0.960 81 T HN 0.606 nan 8.240 nan 0.000 0.441 82 L N 4.119 125.201 121.223 -0.235 0.000 2.296 82 L HA 0.634 4.952 4.340 -0.037 0.000 0.286 82 L C -1.760 174.832 176.870 -0.463 0.000 1.023 82 L CA -0.609 54.116 54.840 -0.193 0.000 0.812 82 L CB 0.520 42.569 42.059 -0.017 0.000 1.223 82 L HN 0.574 nan 8.230 nan 0.000 0.421 83 Y N 5.767 125.939 120.300 -0.213 0.000 2.328 83 Y HA 0.533 5.061 4.550 -0.037 0.000 0.337 83 Y C -0.126 175.705 175.900 -0.114 0.000 0.966 83 Y CA -0.892 57.009 58.100 -0.332 0.000 1.136 83 Y CB 1.384 39.417 38.460 -0.712 0.000 1.170 83 Y HN 0.337 nan 8.280 nan 0.000 0.470 84 I N 5.231 125.866 120.570 0.108 0.000 2.297 84 I HA 0.233 4.381 4.170 -0.037 0.000 0.291 84 I C -0.243 176.031 176.117 0.261 0.000 1.033 84 I CA -0.690 60.705 61.300 0.159 0.000 1.253 84 I CB 0.709 38.779 38.000 0.117 0.000 1.396 84 I HN 0.278 nan 8.210 nan 0.000 0.476 85 V N 8.269 128.332 119.914 0.248 0.000 2.509 85 V HA 0.592 4.689 4.120 -0.037 0.000 0.284 85 V C 0.364 176.629 176.094 0.284 0.000 1.047 85 V CA -0.420 62.004 62.300 0.206 0.000 0.952 85 V CB 1.526 33.388 31.823 0.065 0.000 0.988 85 V HN 0.851 nan 8.190 nan 0.000 0.469 86 M N 2.381 122.098 119.600 0.195 0.000 2.880 86 M HA 0.621 5.079 4.480 -0.037 0.000 0.269 86 M C -0.713 175.649 176.300 0.104 0.000 1.248 86 M CA -0.924 54.516 55.300 0.234 0.000 0.821 86 M CB 2.141 34.747 32.600 0.010 0.000 1.650 86 M HN 0.677 nan 8.290 nan 0.000 0.479 87 E N 0.961 121.272 120.200 0.184 0.000 2.418 87 E HA 0.127 4.455 4.350 -0.037 0.000 0.261 87 E C -1.660 174.969 176.600 0.048 0.000 1.070 87 E CA -0.416 56.053 56.400 0.115 0.000 0.931 87 E CB 0.641 30.454 29.700 0.188 0.000 0.954 87 E HN 0.578 nan 8.360 nan 0.000 0.439 88 Y N 2.041 122.294 120.300 -0.079 0.000 2.313 88 Y HA 0.289 4.817 4.550 -0.037 0.000 0.332 88 Y C -1.049 174.834 175.900 -0.028 0.000 1.071 88 Y CA -1.709 56.345 58.100 -0.077 0.000 1.169 88 Y CB 1.008 39.416 38.460 -0.087 0.000 1.192 88 Y HN 0.585 nan 8.280 nan 0.000 0.487 89 C N 7.728 126.738 119.300 -0.482 0.000 2.184 89 C HA 0.176 4.614 4.460 -0.037 0.000 0.328 89 C C 1.357 175.938 174.990 -0.683 0.000 1.081 89 C CA -0.445 58.325 59.018 -0.413 0.000 1.533 89 C CB -1.178 26.494 27.740 -0.114 0.000 1.905 89 C HN 0.998 nan 8.230 nan 0.000 0.439 90 E N 1.448 121.168 120.200 -0.800 0.000 2.265 90 E HA -0.114 4.214 4.350 -0.037 0.000 0.196 90 E C 1.716 178.198 176.600 -0.196 0.000 0.996 90 E CA 1.484 57.489 56.400 -0.657 0.000 0.832 90 E CB 0.050 29.611 29.700 -0.231 0.000 0.756 90 E HN 0.763 nan 8.360 nan 0.000 0.491 91 G N 0.324 109.059 108.800 -0.108 0.000 2.985 91 G HA2 0.349 4.287 3.960 -0.037 0.000 0.209 91 G HA3 0.349 4.287 3.960 -0.037 0.000 0.209 91 G C 0.816 175.741 174.900 0.043 0.000 1.165 91 G CA 0.087 45.185 45.100 -0.003 0.000 0.776 91 G HN 0.625 nan 8.290 nan 0.000 0.541 92 G N 0.784 109.623 108.800 0.065 0.000 2.598 92 G HA2 -0.072 3.866 3.960 -0.037 0.000 0.244 92 G HA3 -0.072 3.866 3.960 -0.037 0.000 0.244 92 G C -0.352 174.668 174.900 0.200 0.000 1.302 92 G CA 0.113 45.311 45.100 0.163 0.000 0.903 92 G HN 0.887 nan 8.290 nan 0.000 0.575 93 D N -0.671 119.783 120.400 0.089 0.000 2.326 93 D HA 0.556 5.174 4.640 -0.037 0.000 0.248 93 D C 1.647 177.881 176.300 -0.109 0.000 1.001 93 D CA -0.830 53.058 54.000 -0.186 0.000 0.961 93 D CB 0.991 41.556 40.800 -0.392 0.000 1.183 93 D HN 0.420 nan 8.370 nan 0.000 0.502 94 L N 0.229 121.356 121.223 -0.161 0.000 2.217 94 L HA -0.078 4.239 4.340 -0.037 0.000 0.211 94 L C 2.373 179.230 176.870 -0.022 0.000 1.107 94 L CA 1.190 56.009 54.840 -0.035 0.000 0.783 94 L CB -0.417 41.620 42.059 -0.037 0.000 0.919 94 L HN 0.642 nan 8.230 nan 0.000 0.442 95 A N -0.472 122.312 122.820 -0.060 0.000 1.908 95 A HA -0.218 4.080 4.320 -0.037 0.000 0.218 95 A C 2.447 180.027 177.584 -0.008 0.000 1.181 95 A CA 2.254 54.273 52.037 -0.029 0.000 0.627 95 A CB -0.548 18.430 19.000 -0.037 0.000 0.818 95 A HN 0.419 nan 8.150 nan 0.000 0.445 96 S N -0.608 115.090 115.700 -0.004 0.000 2.406 96 S HA -0.073 4.375 4.470 -0.037 0.000 0.228 96 S C 1.823 176.424 174.600 0.002 0.000 1.020 96 S CA 1.139 59.345 58.200 0.009 0.000 0.965 96 S CB -0.334 62.880 63.200 0.025 0.000 0.798 96 S HN 0.329 nan 8.310 nan 0.000 0.488 97 V N 2.054 121.969 119.914 0.001 0.000 2.343 97 V HA -0.156 3.942 4.120 -0.037 0.000 0.247 97 V C 2.030 178.122 176.094 -0.003 0.000 1.051 97 V CA 1.530 63.822 62.300 -0.013 0.000 1.036 97 V CB -0.557 31.266 31.823 -0.000 0.000 0.654 97 V HN 0.451 nan 8.190 nan 0.000 0.451 98 I N 0.633 121.213 120.570 0.017 0.000 2.286 98 I HA -0.207 3.941 4.170 -0.037 0.000 0.245 98 I C 2.764 178.884 176.117 0.006 0.000 1.104 98 I CA 1.914 63.227 61.300 0.022 0.000 1.397 98 I CB -0.632 37.384 38.000 0.026 0.000 1.072 98 I HN 0.510 nan 8.210 nan 0.000 0.417 99 T N -0.972 113.583 114.554 0.001 0.000 2.788 99 T HA -0.252 4.076 4.350 -0.037 0.000 0.268 99 T C 1.895 176.590 174.700 -0.009 0.000 1.044 99 T CA 1.385 63.483 62.100 -0.002 0.000 1.139 99 T CB -0.338 68.532 68.868 0.003 0.000 0.867 99 T HN 0.307 nan 8.240 nan 0.000 0.454 100 K N 1.364 121.757 120.400 -0.012 0.000 2.057 100 K HA -0.003 4.294 4.320 -0.037 0.000 0.207 100 K C 2.595 179.175 176.600 -0.033 0.000 1.049 100 K CA 1.464 57.739 56.287 -0.021 0.000 0.931 100 K CB -0.914 31.570 32.500 -0.026 0.000 0.714 100 K HN 0.457 nan 8.250 nan 0.000 0.440 101 G N -0.066 108.716 108.800 -0.030 0.000 2.422 101 G HA2 -0.181 3.757 3.960 -0.037 0.000 0.218 101 G HA3 -0.181 3.757 3.960 -0.037 0.000 0.218 101 G C 1.390 176.251 174.900 -0.065 0.000 1.140 101 G CA 1.129 46.205 45.100 -0.041 0.000 0.775 101 G HN 0.327 nan 8.290 nan 0.000 0.545 102 T N 0.765 115.293 114.554 -0.042 0.000 2.777 102 T HA -0.037 4.291 4.350 -0.037 0.000 0.266 102 T C 2.398 177.066 174.700 -0.053 0.000 1.040 102 T CA 1.124 63.196 62.100 -0.048 0.000 1.141 102 T CB -0.053 68.802 68.868 -0.022 0.000 0.868 102 T HN 0.127 nan 8.240 nan 0.000 0.444 103 K N 1.234 121.610 120.400 -0.039 0.000 2.167 103 K HA 0.088 4.385 4.320 -0.037 0.000 0.203 103 K C 1.897 178.471 176.600 -0.043 0.000 1.052 103 K CA 0.795 57.062 56.287 -0.033 0.000 0.956 103 K CB -0.047 32.441 32.500 -0.020 0.000 0.735 103 K HN 0.485 nan 8.250 nan 0.000 0.451 104 E N 0.503 120.671 120.200 -0.053 0.000 2.479 104 E HA 0.017 4.345 4.350 -0.037 0.000 0.193 104 E C -0.027 176.523 176.600 -0.084 0.000 1.049 104 E CA 0.121 56.486 56.400 -0.058 0.000 0.870 104 E CB -0.047 29.622 29.700 -0.052 0.000 0.944 104 E HN 0.253 nan 8.360 nan 0.000 0.492 105 R N 1.545 121.978 120.500 -0.112 0.000 3.205 105 R HA -0.210 4.108 4.340 -0.037 0.000 0.249 105 R C -0.075 176.096 176.300 -0.216 0.000 0.937 105 R CA 1.535 57.530 56.100 -0.175 0.000 0.641 105 R CB -3.142 27.079 30.300 -0.131 0.000 1.114 105 R HN 0.245 nan 8.270 nan 0.000 0.451 106 Q N 0.018 119.687 119.800 -0.218 0.000 2.295 106 Q HA 0.623 4.941 4.340 -0.037 0.000 0.259 106 Q C -1.043 174.886 176.000 -0.119 0.000 0.966 106 Q CA -0.826 54.877 55.803 -0.167 0.000 0.763 106 Q CB 0.946 29.634 28.738 -0.083 0.000 1.283 106 Q HN 0.491 nan 8.270 nan 0.000 0.445 107 Y N 2.294 122.593 120.300 -0.001 0.000 2.457 107 Y HA 0.227 4.754 4.550 -0.037 0.000 0.341 107 Y C 0.363 176.297 175.900 0.055 0.000 1.240 107 Y CA -0.172 57.953 58.100 0.042 0.000 1.437 107 Y CB 0.540 39.019 38.460 0.031 0.000 1.328 107 Y HN 0.547 nan 8.280 nan 0.000 0.588 108 L N 2.961 124.378 121.223 0.323 0.000 2.417 108 L HA 0.141 4.458 4.340 -0.037 0.000 0.268 108 L C 0.085 177.128 176.870 0.289 0.000 1.158 108 L CA -0.644 54.334 54.840 0.230 0.000 0.819 108 L CB 0.231 42.444 42.059 0.256 0.000 1.112 108 L HN 0.534 nan 8.230 nan 0.000 0.458 109 D N 1.493 122.016 120.400 0.204 0.000 2.472 109 D HA -0.085 4.533 4.640 -0.037 0.000 0.237 109 D C 0.937 177.416 176.300 0.298 0.000 1.141 109 D CA 0.233 54.352 54.000 0.197 0.000 0.875 109 D CB 0.968 41.864 40.800 0.160 0.000 1.192 109 D HN 0.592 nan 8.370 nan 0.000 0.450 110 E N 1.719 122.078 120.200 0.265 0.000 2.130 110 E HA -0.244 4.084 4.350 -0.037 0.000 0.196 110 E C 1.143 177.837 176.600 0.156 0.000 0.998 110 E CA 1.198 57.757 56.400 0.265 0.000 0.806 110 E CB 0.259 30.088 29.700 0.216 0.000 0.738 110 E HN 0.340 nan 8.360 nan 0.000 0.459 111 E N -0.095 120.219 120.200 0.190 0.000 2.085 111 E HA -0.207 4.120 4.350 -0.037 0.000 0.194 111 E C 1.837 178.558 176.600 0.201 0.000 0.994 111 E CA 1.006 57.544 56.400 0.229 0.000 0.801 111 E CB -0.391 29.474 29.700 0.275 0.000 0.743 111 E HN 0.381 nan 8.360 nan 0.000 0.453 112 F N 1.244 121.240 119.950 0.076 0.000 2.146 112 F HA -0.166 4.339 4.527 -0.037 0.000 0.298 112 F C 2.238 178.031 175.800 -0.012 0.000 1.096 112 F CA 0.835 58.861 58.000 0.045 0.000 1.275 112 F CB -0.261 38.768 39.000 0.047 0.000 1.008 112 F HN -0.219 nan 8.300 nan 0.000 0.480 113 V N 0.922 120.804 119.914 -0.052 0.000 2.407 113 V HA -0.316 3.782 4.120 -0.037 0.000 0.248 113 V C 2.516 178.425 176.094 -0.308 0.000 1.055 113 V CA 1.951 64.113 62.300 -0.230 0.000 1.049 113 V CB -0.826 30.889 31.823 -0.179 0.000 0.662 113 V HN 0.378 nan 8.190 nan 0.000 0.455 114 L N -0.711 120.339 121.223 -0.289 0.000 2.083 114 L HA -0.156 4.161 4.340 -0.037 0.000 0.209 114 L C 2.801 179.407 176.870 -0.440 0.000 1.083 114 L CA 1.535 56.100 54.840 -0.459 0.000 0.752 114 L CB -0.602 40.981 42.059 -0.794 0.000 0.899 114 L HN 0.246 nan 8.230 nan 0.000 0.433 115 R N -0.469 119.852 120.500 -0.298 0.000 2.073 115 R HA -0.126 4.191 4.340 -0.037 0.000 0.234 115 R C 2.268 178.396 176.300 -0.287 0.000 1.134 115 R CA 1.316 57.295 56.100 -0.201 0.000 0.952 115 R CB -0.511 29.726 30.300 -0.105 0.000 0.850 115 R HN 0.179 nan 8.270 nan 0.000 0.433 116 V N 1.563 121.218 119.914 -0.432 0.000 2.295 116 V HA -0.301 3.797 4.120 -0.037 0.000 0.246 116 V C 2.426 178.361 176.094 -0.266 0.000 1.049 116 V CA 1.935 64.010 62.300 -0.376 0.000 1.024 116 V CB -0.458 31.079 31.823 -0.478 0.000 0.648 116 V HN 0.375 nan 8.190 nan 0.000 0.447 117 M N -0.055 119.380 119.600 -0.276 0.000 2.065 117 M HA -0.231 4.227 4.480 -0.037 0.000 0.259 117 M C 2.245 178.423 176.300 -0.204 0.000 1.069 117 M CA 2.627 57.792 55.300 -0.225 0.000 1.110 117 M CB -0.433 32.026 32.600 -0.234 0.000 1.328 117 M HN 0.420 nan 8.290 nan 0.000 0.405 118 T N 0.640 115.048 114.554 -0.244 0.000 2.652 118 T HA -0.214 4.113 4.350 -0.037 0.000 0.267 118 T C 1.741 176.311 174.700 -0.217 0.000 1.039 118 T CA 1.949 63.888 62.100 -0.268 0.000 1.153 118 T CB -0.373 68.261 68.868 -0.389 0.000 0.863 118 T HN 0.565 nan 8.240 nan 0.000 0.428 119 Q N 0.216 119.908 119.800 -0.181 0.000 2.123 119 Q HA 0.109 4.427 4.340 -0.037 0.000 0.199 119 Q C 2.471 178.429 176.000 -0.071 0.000 0.966 119 Q CA 0.875 56.621 55.803 -0.094 0.000 0.845 119 Q CB -0.275 28.428 28.738 -0.059 0.000 0.907 119 Q HN 0.453 nan 8.270 nan 0.000 0.439 120 L N 0.059 121.221 121.223 -0.101 0.000 2.141 120 L HA -0.139 4.178 4.340 -0.037 0.000 0.209 120 L C 2.287 179.097 176.870 -0.099 0.000 1.094 120 L CA 1.010 55.794 54.840 -0.092 0.000 0.763 120 L CB -0.470 41.530 42.059 -0.097 0.000 0.908 120 L HN 0.256 nan 8.230 nan 0.000 0.437 121 T N 0.340 114.833 114.554 -0.101 0.000 2.746 121 T HA -0.146 4.181 4.350 -0.037 0.000 0.267 121 T C 1.975 176.629 174.700 -0.077 0.000 1.039 121 T CA 1.162 63.211 62.100 -0.084 0.000 1.142 121 T CB -0.175 68.648 68.868 -0.075 0.000 0.866 121 T HN 0.183 nan 8.240 nan 0.000 0.444 122 L N 0.716 121.905 121.223 -0.057 0.000 2.056 122 L HA -0.052 4.265 4.340 -0.037 0.000 0.207 122 L C 3.031 179.804 176.870 -0.160 0.000 1.078 122 L CA 1.143 55.975 54.840 -0.014 0.000 0.749 122 L CB -0.663 41.464 42.059 0.113 0.000 0.901 122 L HN 0.223 nan 8.230 nan 0.000 0.433 123 A N -0.070 122.630 122.820 -0.199 0.000 1.883 123 A HA -0.240 4.057 4.320 -0.037 0.000 0.217 123 A C 2.218 179.618 177.584 -0.307 0.000 1.186 123 A CA 1.768 53.603 52.037 -0.337 0.000 0.624 123 A CB -0.748 18.149 19.000 -0.172 0.000 0.822 123 A HN 0.295 nan 8.150 nan 0.000 0.444 124 L N 0.032 121.106 121.223 -0.249 0.000 2.017 124 L HA -0.163 4.154 4.340 -0.037 0.000 0.208 124 L C 2.376 178.960 176.870 -0.477 0.000 1.073 124 L CA 2.606 57.229 54.840 -0.363 0.000 0.745 124 L CB -0.618 41.279 42.059 -0.269 0.000 0.894 124 L HN 0.509 nan 8.230 nan 0.000 0.432 125 K N -0.780 119.472 120.400 -0.246 0.000 2.074 125 K HA -0.293 4.005 4.320 -0.037 0.000 0.209 125 K C 2.091 178.627 176.600 -0.106 0.000 1.048 125 K CA 1.919 58.142 56.287 -0.107 0.000 0.926 125 K CB -0.093 32.396 32.500 -0.019 0.000 0.713 125 K HN 0.359 nan 8.250 nan 0.000 0.444 126 E N 0.378 120.463 120.200 -0.191 0.000 2.072 126 E HA -0.133 4.195 4.350 -0.037 0.000 0.191 126 E C 1.821 178.350 176.600 -0.118 0.000 0.985 126 E CA 1.602 57.905 56.400 -0.161 0.000 0.801 126 E CB -0.391 29.087 29.700 -0.369 0.000 0.750 126 E HN 0.397 nan 8.360 nan 0.000 0.452 127 C N 0.266 119.455 119.300 -0.186 0.000 2.413 127 C HA -0.118 4.319 4.460 -0.037 0.000 0.276 127 C C 2.412 177.400 174.990 -0.003 0.000 1.248 127 C CA 1.324 60.273 59.018 -0.115 0.000 1.742 127 C CB -1.488 26.153 27.740 -0.165 0.000 2.017 127 C HN 0.579 nan 8.230 nan 0.000 0.481 128 H N -0.481 118.579 119.070 -0.016 0.000 2.423 128 H HA -0.079 4.455 4.556 -0.036 0.000 0.297 128 H C 2.615 177.943 175.328 0.000 0.000 1.075 128 H CA 0.781 56.827 56.048 -0.004 0.000 1.342 128 H CB -0.032 29.730 29.762 -0.000 0.000 1.395 128 H HN 0.403 nan 8.280 nan 0.000 0.530 129 R N 0.484 121.051 120.500 0.112 0.000 2.080 129 R HA -0.141 4.176 4.340 -0.037 0.000 0.236 129 R C 2.713 179.045 176.300 0.053 0.000 1.137 129 R CA 1.472 57.613 56.100 0.069 0.000 0.943 129 R CB -0.025 30.304 30.300 0.049 0.000 0.846 129 R HN 0.153 nan 8.270 nan 0.000 0.431 130 R N 0.634 121.159 120.500 0.043 0.000 2.062 130 R HA -0.029 4.289 4.340 -0.037 0.000 0.231 130 R C 1.747 178.067 176.300 0.034 0.000 1.136 130 R CA 1.241 57.361 56.100 0.033 0.000 0.948 130 R CB -1.151 29.163 30.300 0.023 0.000 0.845 130 R HN 0.556 nan 8.270 nan 0.000 0.430 141 D N 2.068 122.506 120.400 0.063 0.000 2.389 141 D HA 0.106 4.724 4.640 -0.037 0.000 0.247 141 D C -0.177 176.168 176.300 0.075 0.000 1.128 141 D CA -0.031 54.011 54.000 0.070 0.000 0.884 141 D CB 0.956 41.791 40.800 0.058 0.000 1.194 141 D HN 0.117 nan 8.370 nan 0.000 0.441 142 L N 3.774 125.059 121.223 0.105 0.000 2.312 142 L HA 0.223 4.541 4.340 -0.037 0.000 0.287 142 L C 0.485 177.465 176.870 0.184 0.000 1.091 142 L CA 0.200 55.113 54.840 0.122 0.000 0.846 142 L CB -0.538 41.596 42.059 0.126 0.000 1.219 142 L HN 0.365 nan 8.230 nan 0.000 0.439 143 K N 2.518 122.967 120.400 0.081 0.000 2.532 143 K HA 0.584 4.882 4.320 -0.037 0.000 0.265 143 K C -2.658 173.928 176.600 -0.022 0.000 0.948 143 K CA -1.650 54.633 56.287 -0.006 0.000 0.842 143 K CB 1.559 33.962 32.500 -0.163 0.000 1.392 143 K HN -0.125 nan 8.250 nan 0.000 0.436 144 P HA -0.242 nan 4.420 nan 0.000 0.216 144 P C 1.092 178.300 177.300 -0.154 0.000 1.150 144 P CA 2.093 65.160 63.100 -0.054 0.000 0.843 144 P CB 0.010 31.698 31.700 -0.020 0.000 0.787 145 A N -0.950 121.793 122.820 -0.129 0.000 2.125 145 A HA -0.160 4.137 4.320 -0.037 0.000 0.219 145 A C 1.991 179.427 177.584 -0.245 0.000 1.156 145 A CA 1.612 53.560 52.037 -0.147 0.000 0.671 145 A CB -1.252 17.724 19.000 -0.039 0.000 0.794 145 A HN 0.157 nan 8.150 nan 0.000 0.459 146 N N -0.749 117.829 118.700 -0.202 0.000 2.214 146 N HA 0.152 4.869 4.740 -0.037 0.000 0.214 146 N C -0.911 174.465 175.510 -0.223 0.000 1.132 146 N CA 0.147 53.142 53.050 -0.091 0.000 0.856 146 N CB 0.444 38.970 38.487 0.066 0.000 1.020 146 N HN 0.040 nan 8.380 nan 0.000 0.509 147 V N 1.643 121.238 119.914 -0.532 0.000 2.448 147 V HA 0.501 4.599 4.120 -0.037 0.000 0.295 147 V C -0.783 174.942 176.094 -0.616 0.000 1.025 147 V CA -0.689 61.397 62.300 -0.356 0.000 0.859 147 V CB 0.928 32.656 31.823 -0.159 0.000 0.988 147 V HN -0.069 nan 8.190 nan 0.000 0.431 148 F N 4.238 124.206 119.950 0.030 0.000 2.556 148 F HA 0.724 5.228 4.527 -0.037 0.000 0.327 148 F C -0.115 175.700 175.800 0.024 0.000 1.059 148 F CA -0.919 57.095 58.000 0.023 0.000 0.953 148 F CB 1.753 40.756 39.000 0.005 0.000 1.227 148 F HN 0.163 nan 8.300 nan 0.000 0.478 149 L N 2.236 123.575 121.223 0.193 0.000 2.333 149 L HA 0.410 4.728 4.340 -0.037 0.000 0.280 149 L C -0.589 176.322 176.870 0.068 0.000 1.004 149 L CA -0.975 53.944 54.840 0.132 0.000 0.820 149 L CB 1.468 43.615 42.059 0.146 0.000 1.247 149 L HN 0.632 nan 8.230 nan 0.000 0.416 150 D N 1.928 122.361 120.400 0.055 0.000 2.469 150 D HA 0.140 4.758 4.640 -0.037 0.000 0.278 150 D C 1.093 177.403 176.300 0.017 0.000 1.231 150 D CA -0.352 53.650 54.000 0.002 0.000 1.075 150 D CB 0.754 41.570 40.800 0.028 0.000 1.121 150 D HN 0.486 nan 8.370 nan 0.000 0.571 151 G N -1.726 107.084 108.800 0.018 0.000 3.141 151 G HA2 0.022 3.960 3.960 -0.037 0.000 0.218 151 G HA3 0.022 3.960 3.960 -0.037 0.000 0.218 151 G C 0.569 175.507 174.900 0.062 0.000 1.170 151 G CA -0.297 44.825 45.100 0.037 0.000 0.769 151 G HN 0.385 nan 8.290 nan 0.000 0.546 152 K N 0.011 120.459 120.400 0.080 0.000 2.676 152 K HA 0.194 4.492 4.320 -0.037 0.000 0.205 152 K C 0.377 177.045 176.600 0.114 0.000 1.084 152 K CA -0.276 56.067 56.287 0.094 0.000 1.057 152 K CB 0.565 33.132 32.500 0.111 0.000 0.791 152 K HN 0.186 nan 8.250 nan 0.000 0.484 153 Q N 0.187 120.059 119.800 0.121 0.000 2.503 153 Q HA -0.167 4.151 4.340 -0.037 0.000 0.267 153 Q C -0.734 175.357 176.000 0.152 0.000 1.030 153 Q CA 0.471 56.368 55.803 0.156 0.000 1.041 153 Q CB -1.295 27.536 28.738 0.155 0.000 1.406 153 Q HN 0.358 nan 8.270 nan 0.000 0.524 154 N N 0.120 118.899 118.700 0.131 0.000 2.466 154 N HA 0.537 5.255 4.740 -0.037 0.000 0.294 154 N C -0.427 175.137 175.510 0.091 0.000 1.129 154 N CA -0.340 52.778 53.050 0.113 0.000 0.931 154 N CB 1.788 40.342 38.487 0.110 0.000 1.193 154 N HN -0.081 nan 8.380 nan 0.000 0.500 155 V N 1.570 121.521 119.914 0.061 0.000 2.540 155 V HA 0.436 4.534 4.120 -0.037 0.000 0.302 155 V C -0.283 175.842 176.094 0.053 0.000 1.035 155 V CA -0.658 61.666 62.300 0.040 0.000 0.873 155 V CB 1.552 33.353 31.823 -0.037 0.000 0.992 155 V HN 0.535 nan 8.190 nan 0.000 0.428 156 K N 3.598 124.052 120.400 0.090 0.000 2.443 156 K HA 0.616 4.913 4.320 -0.037 0.000 0.252 156 K C -1.306 175.390 176.600 0.161 0.000 0.933 156 K CA -0.751 55.602 56.287 0.110 0.000 0.792 156 K CB 2.460 35.024 32.500 0.107 0.000 1.185 156 K HN 0.483 nan 8.250 nan 0.000 0.425 157 L N 2.537 123.829 121.223 0.115 0.000 2.319 157 L HA 0.460 4.778 4.340 -0.037 0.000 0.280 157 L C 0.323 177.321 176.870 0.213 0.000 1.099 157 L CA 0.645 55.564 54.840 0.133 0.000 0.828 157 L CB 0.831 42.920 42.059 0.051 0.000 1.150 157 L HN 0.774 nan 8.230 nan 0.000 0.442 158 G N 2.990 111.994 108.800 0.339 0.000 2.695 158 G HA2 0.549 4.486 3.960 -0.037 0.000 0.213 158 G HA3 0.549 4.486 3.960 -0.037 0.000 0.213 158 G C -1.139 173.924 174.900 0.271 0.000 1.406 158 G CA 0.096 45.407 45.100 0.351 0.000 1.049 158 G HN 0.751 nan 8.290 nan 0.000 0.573 177 V N 1.966 121.896 119.914 0.027 0.000 2.343 177 V HA -0.000 4.098 4.120 -0.037 0.000 0.247 177 V C 1.763 177.772 176.094 -0.142 0.000 1.051 177 V CA 1.656 63.907 62.300 -0.082 0.000 1.036 177 V CB -1.498 30.369 31.823 0.074 0.000 0.654 177 V HN 0.486 nan 8.190 nan 0.000 0.451 178 G N 0.273 109.022 108.800 -0.085 0.000 2.544 178 G HA2 0.318 4.256 3.960 -0.037 0.000 0.242 178 G HA3 0.318 4.256 3.960 -0.037 0.000 0.242 178 G C -0.051 174.740 174.900 -0.181 0.000 1.247 178 G CA -0.100 44.947 45.100 -0.089 0.000 0.840 178 G HN 0.341 nan 8.290 nan 0.000 0.578 179 T N 2.502 116.903 114.554 -0.255 0.000 2.832 179 T HA 0.375 4.703 4.350 -0.037 0.000 0.296 179 T C -2.170 172.248 174.700 -0.470 0.000 0.968 179 T CA -0.781 61.051 62.100 -0.446 0.000 1.107 179 T CB 1.607 70.026 68.868 -0.749 0.000 0.916 179 T HN 0.293 nan 8.240 nan 0.000 0.517 180 P HA 0.229 nan 4.420 nan 0.000 0.225 180 P C 0.073 177.347 177.300 -0.043 0.000 1.813 180 P CA -0.421 62.594 63.100 -0.142 0.000 1.013 180 P CB -0.361 31.286 31.700 -0.088 0.000 1.961 181 Y N -0.305 120.045 120.300 0.084 0.000 2.228 181 Y HA -0.225 4.304 4.550 -0.036 0.000 0.285 181 Y C 1.341 177.540 175.900 0.499 0.000 1.178 181 Y CA 1.660 59.906 58.100 0.243 0.000 1.202 181 Y CB -0.759 37.841 38.460 0.233 0.000 0.974 181 Y HN 0.243 nan 8.280 nan 0.000 0.527 182 Y N -0.369 120.097 120.300 0.276 0.000 2.524 182 Y HA 0.179 4.705 4.550 -0.040 0.000 0.266 182 Y C 0.786 176.875 175.900 0.316 0.000 1.180 182 Y CA -1.318 56.966 58.100 0.308 0.000 1.244 182 Y CB -1.231 37.355 38.460 0.210 0.000 1.125 182 Y HN 0.100 nan 8.280 nan 0.000 0.524 183 M N 0.615 120.392 119.600 0.296 0.000 2.246 183 M HA 0.281 4.738 4.480 -0.037 0.000 0.350 183 M C 0.528 176.707 176.300 -0.201 0.000 1.406 183 M CA -0.009 55.324 55.300 0.056 0.000 1.089 183 M CB 0.550 33.132 32.600 -0.030 0.000 1.782 183 M HN 0.167 nan 8.290 nan 0.000 0.457 184 S N 3.277 118.690 115.700 -0.478 0.000 2.593 184 S HA 0.364 4.812 4.470 -0.037 0.000 0.269 184 S C -2.014 172.077 174.600 -0.849 0.000 1.334 184 S CA -1.080 56.389 58.200 -1.219 0.000 1.015 184 S CB 0.445 63.172 63.200 -0.788 0.000 0.912 184 S HN 0.640 nan 8.310 nan 0.000 0.541 185 P HA -0.089 nan 4.420 nan 0.000 0.218 185 P C 0.902 177.987 177.300 -0.358 0.000 1.148 185 P CA 1.268 64.024 63.100 -0.573 0.000 0.822 185 P CB -0.018 31.361 31.700 -0.534 0.000 0.784 186 E N -0.626 119.375 120.200 -0.333 0.000 2.047 186 E HA -0.178 4.150 4.350 -0.037 0.000 0.191 186 E C 2.695 179.193 176.600 -0.171 0.000 0.987 186 E CA 1.882 58.160 56.400 -0.203 0.000 0.799 186 E CB -1.565 28.040 29.700 -0.160 0.000 0.752 186 E HN 0.272 nan 8.360 nan 0.000 0.449 187 Q N 1.127 120.810 119.800 -0.193 0.000 2.084 187 Q HA -0.037 4.280 4.340 -0.037 0.000 0.202 187 Q C 2.005 177.930 176.000 -0.125 0.000 0.978 187 Q CA 1.924 57.646 55.803 -0.136 0.000 0.844 187 Q CB -1.135 27.529 28.738 -0.124 0.000 0.898 187 Q HN 0.630 nan 8.270 nan 0.000 0.426 188 M N -0.261 119.242 119.600 -0.163 0.000 2.740 188 M HA 0.216 4.674 4.480 -0.037 0.000 0.230 188 M C -0.728 175.505 176.300 -0.111 0.000 1.100 188 M CA 0.269 55.489 55.300 -0.134 0.000 1.047 188 M CB 0.011 32.514 32.600 -0.161 0.000 1.652 188 M HN 0.170 nan 8.290 nan 0.000 0.528 195 E N 1.175 121.284 120.200 -0.153 0.000 2.153 195 E HA -0.118 4.210 4.350 -0.037 0.000 0.194 195 E C 0.855 177.432 176.600 -0.039 0.000 0.988 195 E CA 0.777 57.023 56.400 -0.257 0.000 0.811 195 E CB 0.282 29.628 29.700 -0.590 0.000 0.746 195 E HN 0.409 nan 8.360 nan 0.000 0.466 196 K N 0.504 120.896 120.400 -0.014 0.000 2.209 196 K HA -0.019 4.278 4.320 -0.037 0.000 0.204 196 K C 2.147 178.796 176.600 0.081 0.000 1.048 196 K CA 0.607 56.921 56.287 0.044 0.000 0.940 196 K CB -0.208 32.312 32.500 0.034 0.000 0.729 196 K HN -0.014 nan 8.250 nan 0.000 0.451 197 S N 1.707 117.438 115.700 0.051 0.000 2.382 197 S HA -0.131 4.316 4.470 -0.037 0.000 0.228 197 S C 1.275 175.964 174.600 0.148 0.000 1.027 197 S CA 1.382 59.621 58.200 0.066 0.000 0.991 197 S CB -0.156 63.048 63.200 0.008 0.000 0.823 197 S HN 0.293 nan 8.310 nan 0.000 0.469 198 D N 1.296 121.784 120.400 0.147 0.000 2.178 198 D HA -0.007 4.610 4.640 -0.037 0.000 0.202 198 D C 1.781 178.174 176.300 0.154 0.000 0.974 198 D CA 0.534 54.638 54.000 0.174 0.000 0.841 198 D CB -0.220 40.726 40.800 0.242 0.000 0.953 198 D HN 0.266 nan 8.370 nan 0.000 0.478 199 I N 0.402 121.061 120.570 0.149 0.000 2.226 199 I HA -0.215 3.933 4.170 -0.037 0.000 0.245 199 I C 2.356 178.534 176.117 0.100 0.000 1.100 199 I CA 0.703 62.064 61.300 0.102 0.000 1.374 199 I CB -1.151 36.905 38.000 0.094 0.000 1.057 199 I HN 0.288 nan 8.210 nan 0.000 0.413 200 W N 2.314 123.599 121.300 -0.024 0.000 2.335 200 W HA -0.236 4.417 4.660 -0.011 0.000 0.311 200 W C 2.490 178.958 176.519 -0.085 0.000 1.213 200 W CA 1.966 59.283 57.345 -0.048 0.000 1.274 200 W CB -0.464 28.977 29.460 -0.032 0.000 1.148 200 W HN 0.098 nan 8.180 nan 0.000 0.498 201 S N 1.299 117.155 115.700 0.260 0.000 2.382 201 S HA -0.221 4.227 4.470 -0.037 0.000 0.228 201 S C 1.722 176.264 174.600 -0.097 0.000 1.027 201 S CA 1.466 59.751 58.200 0.140 0.000 0.991 201 S CB -0.836 62.523 63.200 0.266 0.000 0.823 201 S HN 0.270 nan 8.310 nan 0.000 0.469 202 L N 2.350 123.539 121.223 -0.057 0.000 2.017 202 L HA 0.017 4.335 4.340 -0.037 0.000 0.208 202 L C 2.273 179.005 176.870 -0.231 0.000 1.073 202 L CA 2.075 56.848 54.840 -0.112 0.000 0.745 202 L CB -1.422 40.595 42.059 -0.070 0.000 0.894 202 L HN 0.292 nan 8.230 nan 0.000 0.432 203 G N -1.116 107.515 108.800 -0.281 0.000 2.476 203 G HA2 -0.316 3.622 3.960 -0.037 0.000 0.218 203 G HA3 -0.316 3.622 3.960 -0.037 0.000 0.218 203 G C 1.615 176.210 174.900 -0.507 0.000 1.164 203 G CA 1.150 46.019 45.100 -0.386 0.000 0.768 203 G HN 0.552 nan 8.290 nan 0.000 0.560 204 C N -0.201 118.681 119.300 -0.695 0.000 2.429 204 C HA 0.060 4.498 4.460 -0.037 0.000 0.277 204 C C 2.763 177.291 174.990 -0.771 0.000 1.262 204 C CA 0.765 59.250 59.018 -0.889 0.000 1.733 204 C CB -1.060 25.897 27.740 -1.305 0.000 2.010 204 C HN 0.515 nan 8.230 nan 0.000 0.483 205 L N 0.194 121.032 121.223 -0.641 0.000 2.027 205 L HA -0.112 4.206 4.340 -0.037 0.000 0.206 205 L C 2.382 179.153 176.870 -0.165 0.000 1.074 205 L CA 1.648 56.359 54.840 -0.216 0.000 0.745 205 L CB -0.306 41.739 42.059 -0.023 0.000 0.898 205 L HN 0.328 nan 8.230 nan 0.000 0.433 206 L N -1.490 119.602 121.223 -0.219 0.000 2.093 206 L HA -0.243 4.074 4.340 -0.037 0.000 0.208 206 L C 2.481 179.196 176.870 -0.258 0.000 1.085 206 L CA 1.313 56.016 54.840 -0.228 0.000 0.755 206 L CB -0.732 41.181 42.059 -0.244 0.000 0.904 206 L HN 0.325 nan 8.230 nan 0.000 0.435 207 Y N 0.982 121.046 120.300 -0.394 0.000 2.145 207 Y HA -0.324 4.206 4.550 -0.033 0.000 0.286 207 Y C 2.711 178.420 175.900 -0.319 0.000 1.145 207 Y CA 2.080 59.931 58.100 -0.416 0.000 1.148 207 Y CB 0.050 38.186 38.460 -0.541 0.000 0.981 207 Y HN 0.189 nan 8.280 nan 0.000 0.507 208 E N -0.008 120.183 120.200 -0.015 0.000 2.150 208 E HA -0.189 4.138 4.350 -0.037 0.000 0.193 208 E C 2.171 178.741 176.600 -0.050 0.000 0.985 208 E CA 0.952 57.359 56.400 0.012 0.000 0.814 208 E CB -0.235 29.505 29.700 0.067 0.000 0.752 208 E HN 0.572 nan 8.360 nan 0.000 0.466 209 L N 0.169 121.341 121.223 -0.086 0.000 2.083 209 L HA -0.244 4.074 4.340 -0.037 0.000 0.209 209 L C 2.502 179.306 176.870 -0.111 0.000 1.083 209 L CA 1.051 55.858 54.840 -0.056 0.000 0.752 209 L CB -0.248 41.772 42.059 -0.066 0.000 0.899 209 L HN 0.431 nan 8.230 nan 0.000 0.433 210 C N -1.059 118.036 119.300 -0.342 0.000 2.486 210 C HA 0.034 4.472 4.460 -0.037 0.000 0.279 210 C C 2.861 177.661 174.990 -0.316 0.000 1.302 210 C CA 0.655 59.316 59.018 -0.595 0.000 1.720 210 C CB -0.705 26.370 27.740 -1.108 0.000 2.030 210 C HN 0.600 nan 8.230 nan 0.000 0.490 211 A N -0.649 121.966 122.820 -0.341 0.000 2.147 211 A HA 0.391 4.688 4.320 -0.037 0.000 0.211 211 A C 1.295 178.937 177.584 0.097 0.000 1.160 211 A CA 0.364 52.295 52.037 -0.178 0.000 0.781 211 A CB -0.332 18.448 19.000 -0.366 0.000 0.842 211 A HN 0.612 nan 8.150 nan 0.000 0.475 212 L N -1.941 119.320 121.223 0.063 0.000 4.560 212 L HA -0.218 4.099 4.340 -0.037 0.000 0.415 212 L C -0.091 176.801 176.870 0.037 0.000 1.123 212 L CA 0.764 55.649 54.840 0.074 0.000 0.991 212 L CB -2.306 39.817 42.059 0.106 0.000 2.127 212 L HN 0.782 nan 8.230 nan 0.000 0.765 213 M N -3.522 116.099 119.600 0.036 0.000 2.520 213 M HA 0.754 5.211 4.480 -0.037 0.000 0.280 213 M C -2.993 173.336 176.300 0.047 0.000 1.232 213 M CA -1.934 53.371 55.300 0.008 0.000 0.892 213 M CB 2.074 34.685 32.600 0.017 0.000 1.728 213 M HN -0.347 nan 8.290 nan 0.000 0.475 214 P HA 0.301 nan 4.420 nan 0.000 0.274 214 P C -2.183 174.968 177.300 -0.248 0.000 1.246 214 P CA -1.008 62.041 63.100 -0.084 0.000 0.795 214 P CB -0.158 31.462 31.700 -0.133 0.000 1.006 215 P HA -0.000 nan 4.420 nan 0.000 0.222 215 P C -0.335 176.366 177.300 -0.998 0.000 1.153 215 P CA 1.337 63.590 63.100 -1.412 0.000 0.798 215 P CB 0.125 30.540 31.700 -2.140 0.000 0.796 216 F N 0.567 120.432 119.950 -0.143 0.000 2.477 216 F HA 0.405 4.917 4.527 -0.024 0.000 0.335 216 F C 0.764 176.634 175.800 0.116 0.000 1.130 216 F CA -0.684 57.328 58.000 0.020 0.000 0.948 216 F CB 1.480 40.534 39.000 0.089 0.000 1.154 216 F HN -0.289 nan 8.300 nan 0.000 0.439 217 T N 0.190 114.872 114.554 0.212 0.000 2.908 217 T HA 0.979 5.307 4.350 -0.037 0.000 0.290 217 T C -0.670 174.067 174.700 0.062 0.000 1.034 217 T CA -0.830 61.388 62.100 0.196 0.000 1.010 217 T CB 2.119 71.013 68.868 0.043 0.000 1.068 217 T HN 1.064 nan 8.240 nan 0.000 0.481 218 A N 0.786 123.602 122.820 -0.006 0.000 2.586 218 A HA 0.649 4.947 4.320 -0.037 0.000 0.291 218 A C -0.499 176.967 177.584 -0.196 0.000 1.062 218 A CA -0.859 51.073 52.037 -0.176 0.000 0.666 218 A CB 0.285 19.259 19.000 -0.044 0.000 1.281 218 A HN 0.621 nan 8.150 nan 0.000 0.421 219 F N 1.130 121.109 119.950 0.049 0.000 2.569 219 F HA 0.188 4.692 4.527 -0.037 0.000 0.295 219 F C 1.590 177.380 175.800 -0.016 0.000 1.115 219 F CA 1.163 59.179 58.000 0.026 0.000 1.450 219 F CB 0.125 39.141 39.000 0.026 0.000 1.107 219 F HN 0.630 nan 8.300 nan 0.000 0.563 220 S N -1.523 114.247 115.700 0.117 0.000 2.671 220 S HA 0.298 4.745 4.470 -0.037 0.000 0.299 220 S C 0.596 175.172 174.600 -0.041 0.000 1.116 220 S CA -0.724 57.491 58.200 0.025 0.000 0.912 220 S CB 1.955 65.176 63.200 0.036 0.000 1.130 220 S HN 0.155 nan 8.310 nan 0.000 0.501 221 Q N 0.640 120.393 119.800 -0.078 0.000 2.172 221 Q HA -0.039 4.279 4.340 -0.037 0.000 0.200 221 Q C 1.914 177.873 176.000 -0.068 0.000 0.964 221 Q CA 1.380 57.123 55.803 -0.100 0.000 0.855 221 Q CB -0.163 28.502 28.738 -0.121 0.000 0.918 221 Q HN 0.782 nan 8.270 nan 0.000 0.444 222 K N 0.409 120.783 120.400 -0.044 0.000 2.097 222 K HA -0.205 4.092 4.320 -0.037 0.000 0.205 222 K C 1.949 178.537 176.600 -0.021 0.000 1.050 222 K CA 1.478 57.746 56.287 -0.032 0.000 0.938 222 K CB -0.047 32.443 32.500 -0.018 0.000 0.718 222 K HN 0.262 nan 8.250 nan 0.000 0.442 223 E N 0.499 120.696 120.200 -0.005 0.000 2.072 223 E HA -0.204 4.123 4.350 -0.037 0.000 0.191 223 E C 2.087 178.685 176.600 -0.003 0.000 0.985 223 E CA 0.859 57.264 56.400 0.008 0.000 0.801 223 E CB -0.059 29.660 29.700 0.030 0.000 0.750 223 E HN 0.252 nan 8.360 nan 0.000 0.452 224 L N 1.254 122.466 121.223 -0.019 0.000 1.990 224 L HA -0.182 4.135 4.340 -0.037 0.000 0.213 224 L C 2.363 179.201 176.870 -0.053 0.000 1.072 224 L CA 2.462 57.291 54.840 -0.018 0.000 0.755 224 L CB -0.926 41.098 42.059 -0.059 0.000 0.889 224 L HN 0.187 nan 8.230 nan 0.000 0.432 225 A N -0.612 122.163 122.820 -0.075 0.000 1.908 225 A HA -0.138 4.160 4.320 -0.037 0.000 0.218 225 A C 2.356 179.884 177.584 -0.093 0.000 1.181 225 A CA 1.778 53.753 52.037 -0.103 0.000 0.627 225 A CB -1.673 17.273 19.000 -0.089 0.000 0.818 225 A HN 0.579 nan 8.150 nan 0.000 0.445 226 G N -0.370 108.400 108.800 -0.051 0.000 2.446 226 G HA2 -0.254 3.683 3.960 -0.037 0.000 0.217 226 G HA3 -0.254 3.683 3.960 -0.037 0.000 0.217 226 G C 1.685 176.574 174.900 -0.017 0.000 1.168 226 G CA 1.123 46.205 45.100 -0.029 0.000 0.771 226 G HN 0.582 nan 8.290 nan 0.000 0.551 227 K N -0.150 120.254 120.400 0.006 0.000 2.057 227 K HA 0.057 4.354 4.320 -0.037 0.000 0.206 227 K C 2.471 179.047 176.600 -0.041 0.000 1.050 227 K CA 0.816 57.152 56.287 0.082 0.000 0.935 227 K CB -0.228 32.399 32.500 0.211 0.000 0.715 227 K HN 0.329 nan 8.250 nan 0.000 0.439 228 I N 1.045 121.421 120.570 -0.323 0.000 2.226 228 I HA -0.282 3.865 4.170 -0.037 0.000 0.245 228 I C 2.365 178.316 176.117 -0.278 0.000 1.100 228 I CA 1.275 62.180 61.300 -0.659 0.000 1.374 228 I CB -0.181 37.484 38.000 -0.558 0.000 1.057 228 I HN 0.124 nan 8.210 nan 0.000 0.413 229 R N 0.350 120.753 120.500 -0.162 0.000 2.152 229 R HA -0.134 4.183 4.340 -0.037 0.000 0.232 229 R C 1.924 178.215 176.300 -0.014 0.000 1.117 229 R CA 0.898 56.944 56.100 -0.089 0.000 0.981 229 R CB -0.186 30.069 30.300 -0.074 0.000 0.870 229 R HN 0.376 nan 8.270 nan 0.000 0.451 230 E N -0.539 119.676 120.200 0.025 0.000 2.230 230 E HA -0.008 4.319 4.350 -0.037 0.000 0.192 230 E C 1.273 177.952 176.600 0.132 0.000 0.987 230 E CA 0.815 57.257 56.400 0.069 0.000 0.841 230 E CB 0.066 29.811 29.700 0.074 0.000 0.783 230 E HN 0.487 nan 8.360 nan 0.000 0.481 231 G N 2.050 110.996 108.800 0.243 0.000 2.179 231 G HA2 -0.329 3.608 3.960 -0.037 0.000 0.257 231 G HA3 -0.329 3.608 3.960 -0.037 0.000 0.257 231 G C 0.066 175.176 174.900 0.350 0.000 1.010 231 G CA 0.841 46.202 45.100 0.435 0.000 0.736 231 G HN 0.223 nan 8.290 nan 0.000 0.513 232 K N -0.577 119.983 120.400 0.267 0.000 2.123 232 K HA 0.776 5.073 4.320 -0.037 0.000 0.259 232 K C -0.089 176.478 176.600 -0.056 0.000 0.960 232 K CA -0.550 55.684 56.287 -0.089 0.000 0.872 232 K CB 1.136 33.609 32.500 -0.045 0.000 1.079 232 K HN 0.435 nan 8.250 nan 0.000 0.440 233 F N -2.112 117.753 119.950 -0.143 0.000 2.773 233 F HA 0.475 4.978 4.527 -0.041 0.000 0.314 233 F C -0.570 175.155 175.800 -0.125 0.000 1.160 233 F CA -1.568 56.260 58.000 -0.287 0.000 0.920 233 F CB 0.672 39.258 39.000 -0.689 0.000 1.323 233 F HN 0.142 nan 8.300 nan 0.000 0.457 234 R N 1.137 121.748 120.500 0.185 0.000 2.641 234 R HA 0.306 4.624 4.340 -0.037 0.000 0.269 234 R C 0.226 176.674 176.300 0.246 0.000 1.074 234 R CA -0.820 55.369 56.100 0.148 0.000 1.133 234 R CB 0.696 31.065 30.300 0.115 0.000 1.029 234 R HN 0.692 nan 8.270 nan 0.000 0.488 235 R N 3.039 123.572 120.500 0.054 0.000 2.679 235 R HA 0.030 4.348 4.340 -0.037 0.000 0.268 235 R C 0.493 176.682 176.300 -0.185 0.000 1.044 235 R CA -0.185 55.897 56.100 -0.029 0.000 1.105 235 R CB 0.330 30.528 30.300 -0.169 0.000 0.989 235 R HN 0.614 nan 8.270 nan 0.000 0.447 236 I N 1.161 121.548 120.570 -0.304 0.000 2.993 236 I HA 0.192 4.340 4.170 -0.037 0.000 0.286 236 I C -2.088 173.782 176.117 -0.413 0.000 1.215 236 I CA -1.950 59.048 61.300 -0.503 0.000 1.393 236 I CB -0.064 37.574 38.000 -0.603 0.000 1.371 236 I HN 0.443 nan 8.210 nan 0.000 0.602 237 P HA -0.039 nan 4.420 nan 0.000 0.266 237 P C -0.402 176.706 177.300 -0.319 0.000 1.193 237 P CA 0.479 63.345 63.100 -0.389 0.000 0.770 237 P CB 0.128 31.442 31.700 -0.644 0.000 0.836 238 Y N 1.665 121.900 120.300 -0.110 0.000 2.497 238 Y HA -0.173 4.355 4.550 -0.036 0.000 0.292 238 Y C 2.402 178.214 175.900 -0.146 0.000 1.137 238 Y CA 0.988 59.035 58.100 -0.087 0.000 1.285 238 Y CB -0.734 37.693 38.460 -0.056 0.000 0.991 238 Y HN 0.381 nan 8.280 nan 0.000 0.556 239 R N -0.464 119.932 120.500 -0.173 0.000 2.200 239 R HA -0.162 4.156 4.340 -0.037 0.000 0.234 239 R C -0.523 175.531 176.300 -0.410 0.000 1.127 239 R CA 0.903 56.808 56.100 -0.326 0.000 0.989 239 R CB -0.860 29.143 30.300 -0.495 0.000 0.869 239 R HN 0.204 nan 8.270 nan 0.000 0.459 240 Y N 2.205 122.432 120.300 -0.120 0.000 2.310 240 Y HA 0.171 4.699 4.550 -0.036 0.000 0.326 240 Y C 0.780 176.635 175.900 -0.075 0.000 1.151 240 Y CA -0.866 57.163 58.100 -0.119 0.000 1.195 240 Y CB 1.357 39.699 38.460 -0.196 0.000 1.210 240 Y HN 0.070 nan 8.280 nan 0.000 0.483 241 S N 0.619 116.380 115.700 0.103 0.000 2.573 241 S HA -0.011 4.436 4.470 -0.037 0.000 0.277 241 S C 0.621 175.246 174.600 0.042 0.000 1.346 241 S CA -0.606 57.627 58.200 0.056 0.000 1.034 241 S CB 0.739 63.966 63.200 0.044 0.000 0.879 241 S HN 0.678 nan 8.310 nan 0.000 0.528 242 D N 1.660 122.083 120.400 0.039 0.000 2.158 242 D HA -0.110 4.508 4.640 -0.037 0.000 0.197 242 D C 1.743 178.050 176.300 0.011 0.000 0.995 242 D CA 1.682 55.699 54.000 0.029 0.000 0.846 242 D CB -0.302 40.518 40.800 0.033 0.000 0.941 242 D HN 0.766 nan 8.370 nan 0.000 0.456 243 E N 0.073 120.279 120.200 0.010 0.000 2.077 243 E HA -0.116 4.211 4.350 -0.037 0.000 0.193 243 E C 1.932 178.519 176.600 -0.022 0.000 0.989 243 E CA 0.270 56.669 56.400 -0.001 0.000 0.800 243 E CB -0.260 29.443 29.700 0.005 0.000 0.746 243 E HN 0.155 nan 8.360 nan 0.000 0.452 244 L N 1.383 122.589 121.223 -0.028 0.000 2.056 244 L HA -0.134 4.184 4.340 -0.037 0.000 0.207 244 L C 1.836 178.649 176.870 -0.095 0.000 1.078 244 L CA 1.800 56.596 54.840 -0.072 0.000 0.749 244 L CB -0.700 41.316 42.059 -0.072 0.000 0.901 244 L HN 0.190 nan 8.230 nan 0.000 0.433 245 N N -0.314 118.344 118.700 -0.069 0.000 2.104 245 N HA -0.299 4.419 4.740 -0.037 0.000 0.190 245 N C 1.913 177.402 175.510 -0.034 0.000 1.024 245 N CA 1.723 54.730 53.050 -0.071 0.000 0.853 245 N CB -0.094 38.365 38.487 -0.046 0.000 1.008 245 N HN 0.635 nan 8.380 nan 0.000 0.424 246 E N 0.586 120.774 120.200 -0.020 0.000 2.058 246 E HA -0.181 4.147 4.350 -0.037 0.000 0.194 246 E C 2.235 178.826 176.600 -0.016 0.000 0.997 246 E CA 0.976 57.372 56.400 -0.006 0.000 0.801 246 E CB -0.140 29.558 29.700 -0.004 0.000 0.746 246 E HN 0.466 nan 8.360 nan 0.000 0.450 247 I N 0.421 120.968 120.570 -0.038 0.000 2.353 247 I HA -0.210 3.938 4.170 -0.037 0.000 0.248 247 I C 2.136 178.210 176.117 -0.072 0.000 1.119 247 I CA 0.763 62.034 61.300 -0.048 0.000 1.417 247 I CB 0.040 38.005 38.000 -0.059 0.000 1.078 247 I HN 0.205 nan 8.210 nan 0.000 0.421 248 I N 0.350 120.858 120.570 -0.103 0.000 2.226 248 I HA -0.306 3.841 4.170 -0.037 0.000 0.245 248 I C 2.358 178.400 176.117 -0.125 0.000 1.100 248 I CA 1.691 62.903 61.300 -0.146 0.000 1.374 248 I CB -0.638 37.248 38.000 -0.188 0.000 1.057 248 I HN 0.222 nan 8.210 nan 0.000 0.413 249 T N 0.121 114.663 114.554 -0.021 0.000 2.788 249 T HA -0.212 4.116 4.350 -0.037 0.000 0.268 249 T C 2.039 176.785 174.700 0.077 0.000 1.044 249 T CA 1.223 63.391 62.100 0.113 0.000 1.139 249 T CB -0.273 68.702 68.868 0.180 0.000 0.867 249 T HN 0.286 nan 8.240 nan 0.000 0.454 250 R N 0.427 120.942 120.500 0.026 0.000 2.081 250 R HA 0.020 4.338 4.340 -0.037 0.000 0.235 250 R C 2.430 178.744 176.300 0.023 0.000 1.131 250 R CA 1.292 57.411 56.100 0.032 0.000 0.960 250 R CB -0.260 30.052 30.300 0.019 0.000 0.856 250 R HN 0.400 nan 8.270 nan 0.000 0.436 251 M N 0.182 119.759 119.600 -0.038 0.000 2.279 251 M HA -0.137 4.321 4.480 -0.037 0.000 0.264 251 M C 1.306 177.540 176.300 -0.110 0.000 1.062 251 M CA 1.232 56.494 55.300 -0.063 0.000 1.099 251 M CB 0.128 32.649 32.600 -0.132 0.000 1.394 251 M HN 0.150 nan 8.290 nan 0.000 0.426 252 L N -0.058 121.045 121.223 -0.200 0.000 2.728 252 L HA 0.118 4.436 4.340 -0.037 0.000 0.235 252 L C 0.674 177.613 176.870 0.115 0.000 1.197 252 L CA -0.473 54.136 54.840 -0.386 0.000 0.992 252 L CB -0.744 40.906 42.059 -0.683 0.000 1.263 252 L HN 0.238 nan 8.230 nan 0.000 0.484 253 N N 0.980 119.801 118.700 0.203 0.000 2.492 253 N HA 0.019 4.737 4.740 -0.037 0.000 0.260 253 N C 1.110 176.831 175.510 0.350 0.000 1.215 253 N CA 0.081 53.282 53.050 0.252 0.000 0.923 253 N CB 1.347 39.940 38.487 0.178 0.000 1.092 253 N HN 0.213 nan 8.380 nan 0.000 0.448 254 L N 1.813 123.199 121.223 0.272 0.000 2.131 254 L HA -0.097 4.221 4.340 -0.037 0.000 0.210 254 L C 0.749 177.602 176.870 -0.027 0.000 1.092 254 L CA 1.070 56.003 54.840 0.155 0.000 0.759 254 L CB -0.213 41.901 42.059 0.093 0.000 0.903 254 L HN 0.330 nan 8.230 nan 0.000 0.435 255 K N 1.211 121.543 120.400 -0.113 0.000 2.276 255 K HA 0.042 4.340 4.320 -0.037 0.000 0.285 255 K C 0.456 176.798 176.600 -0.431 0.000 1.062 255 K CA -0.153 55.847 56.287 -0.479 0.000 0.918 255 K CB 1.209 33.119 32.500 -0.984 0.000 1.055 255 K HN 0.067 nan 8.250 nan 0.000 0.477 256 D N 2.158 122.356 120.400 -0.337 0.000 2.158 256 D HA -0.266 4.351 4.640 -0.037 0.000 0.197 256 D C 1.451 177.681 176.300 -0.116 0.000 0.995 256 D CA 1.699 55.615 54.000 -0.139 0.000 0.846 256 D CB -0.693 40.069 40.800 -0.063 0.000 0.941 256 D HN 0.718 nan 8.370 nan 0.000 0.456 257 Y N -1.065 119.189 120.300 -0.077 0.000 2.571 257 Y HA 0.176 4.701 4.550 -0.043 0.000 0.294 257 Y C 1.648 177.515 175.900 -0.055 0.000 1.141 257 Y CA 0.611 58.655 58.100 -0.094 0.000 1.308 257 Y CB -1.020 37.349 38.460 -0.152 0.000 1.002 257 Y HN 0.119 nan 8.280 nan 0.000 0.551 258 H N 0.066 119.097 119.070 -0.066 0.000 2.563 258 H HA 0.261 4.796 4.556 -0.035 0.000 0.264 258 H C 0.489 175.837 175.328 0.033 0.000 0.957 258 H CA -0.413 55.651 56.048 0.028 0.000 1.173 258 H CB 0.301 30.052 29.762 -0.019 0.000 1.420 258 H HN 0.155 nan 8.280 nan 0.000 0.551 259 R N 2.640 123.216 120.500 0.128 0.000 2.543 259 R HA 0.080 4.398 4.340 -0.037 0.000 0.277 259 R C -2.393 173.961 176.300 0.091 0.000 1.074 259 R CA -1.679 54.482 56.100 0.102 0.000 1.076 259 R CB 0.072 30.431 30.300 0.098 0.000 0.993 259 R HN 0.142 nan 8.270 nan 0.000 0.459 260 P HA -0.009 nan 4.420 nan 0.000 0.275 260 P C -0.472 176.862 177.300 0.056 0.000 1.228 260 P CA -0.266 62.869 63.100 0.058 0.000 0.786 260 P CB 1.151 32.871 31.700 0.035 0.000 0.927 261 S N 1.220 116.954 115.700 0.057 0.000 2.617 261 S HA 0.071 4.518 4.470 -0.037 0.000 0.259 261 S C 1.701 176.333 174.600 0.054 0.000 1.301 261 S CA -0.121 58.114 58.200 0.058 0.000 0.984 261 S CB -0.212 63.020 63.200 0.054 0.000 0.954 261 S HN 0.423 nan 8.310 nan 0.000 0.572 262 V N -1.190 118.765 119.914 0.069 0.000 2.392 262 V HA -0.168 3.930 4.120 -0.037 0.000 0.249 262 V C 2.131 178.251 176.094 0.043 0.000 1.059 262 V CA 2.149 64.481 62.300 0.054 0.000 1.051 262 V CB -1.613 30.251 31.823 0.069 0.000 0.658 262 V HN 0.820 nan 8.190 nan 0.000 0.455 263 E N 0.876 121.106 120.200 0.050 0.000 2.051 263 E HA -0.169 4.158 4.350 -0.037 0.000 0.192 263 E C 2.239 178.863 176.600 0.039 0.000 0.991 263 E CA 1.892 58.319 56.400 0.046 0.000 0.799 263 E CB -0.395 29.333 29.700 0.046 0.000 0.748 263 E HN 0.797 nan 8.360 nan 0.000 0.449 264 E N 0.062 120.285 120.200 0.038 0.000 2.106 264 E HA -0.128 4.200 4.350 -0.037 0.000 0.192 264 E C 2.058 178.672 176.600 0.022 0.000 0.984 264 E CA 0.667 57.087 56.400 0.033 0.000 0.806 264 E CB -0.096 29.627 29.700 0.038 0.000 0.750 264 E HN 0.254 nan 8.360 nan 0.000 0.458 265 I N 0.886 121.465 120.570 0.016 0.000 2.127 265 I HA -0.310 3.837 4.170 -0.037 0.000 0.241 265 I C 2.191 178.306 176.117 -0.004 0.000 1.075 265 I CA 1.237 62.534 61.300 -0.005 0.000 1.334 265 I CB -0.198 37.791 38.000 -0.018 0.000 1.040 265 I HN 0.124 nan 8.210 nan 0.000 0.405 266 L N 0.029 121.259 121.223 0.012 0.000 2.291 266 L HA -0.144 4.174 4.340 -0.037 0.000 0.214 266 L C 2.148 179.046 176.870 0.046 0.000 1.120 266 L CA 0.958 55.816 54.840 0.029 0.000 0.799 266 L CB -0.525 41.567 42.059 0.055 0.000 0.925 266 L HN 0.252 nan 8.230 nan 0.000 0.446 267 E N -0.166 120.057 120.200 0.038 0.000 2.418 267 E HA -0.098 4.229 4.350 -0.037 0.000 0.197 267 E C 0.736 177.356 176.600 0.033 0.000 1.026 267 E CA -0.182 56.242 56.400 0.038 0.000 0.862 267 E CB -0.035 29.685 29.700 0.033 0.000 0.799 267 E HN 0.341 nan 8.360 nan 0.000 0.518 268 N N 1.399 120.113 118.700 0.022 0.000 2.454 268 N HA -0.045 4.673 4.740 -0.037 0.000 0.260 268 N C -1.905 173.621 175.510 0.028 0.000 1.218 268 N CA -1.056 52.002 53.050 0.015 0.000 0.904 268 N CB 1.064 39.546 38.487 -0.008 0.000 1.065 268 N HN -0.171 nan 8.380 nan 0.000 0.462 269 P HA -0.106 nan 4.420 nan 0.000 0.218 269 P C 1.502 178.836 177.300 0.057 0.000 1.146 269 P CA 0.902 64.029 63.100 0.044 0.000 0.813 269 P CB 0.266 31.988 31.700 0.036 0.000 0.778 270 L N -1.481 119.762 121.223 0.034 0.000 2.127 270 L HA -0.114 4.203 4.340 -0.037 0.000 0.211 270 L C 1.233 178.142 176.870 0.065 0.000 1.089 270 L CA 0.829 55.687 54.840 0.030 0.000 0.757 270 L CB -0.533 41.502 42.059 -0.040 0.000 0.899 270 L HN -0.028 nan 8.230 nan 0.000 0.434 271 I N 0.965 121.572 120.570 0.062 0.000 2.337 271 I HA 0.152 4.300 4.170 -0.037 0.000 0.291 271 I C -0.245 176.023 176.117 0.251 0.000 1.046 271 I CA 0.001 61.373 61.300 0.120 0.000 1.324 271 I CB 0.686 38.701 38.000 0.025 0.000 1.409 271 I HN 0.045 nan 8.210 nan 0.000 0.494 272 L N 4.989 126.457 121.223 0.408 0.000 2.256 272 L HA 0.403 4.721 4.340 -0.037 0.000 0.261 272 L C 1.444 178.424 176.870 0.183 0.000 1.022 272 L CA -0.744 54.221 54.840 0.209 0.000 0.828 272 L CB 1.200 43.353 42.059 0.156 0.000 1.374 272 L HN 0.467 nan 8.230 nan 0.000 0.436 273 E N 0.894 121.169 120.200 0.124 0.000 2.058 273 E HA -0.253 4.075 4.350 -0.037 0.000 0.194 273 E C 1.779 178.502 176.600 0.206 0.000 0.997 273 E CA 1.926 58.370 56.400 0.074 0.000 0.801 273 E CB -0.076 29.641 29.700 0.028 0.000 0.746 273 E HN 0.774 nan 8.360 nan 0.000 0.450 274 H N -1.243 117.852 119.070 0.042 0.000 2.543 274 H HA -0.086 4.448 4.556 -0.037 0.000 0.286 274 H C 1.177 176.554 175.328 0.081 0.000 1.037 274 H CA 1.165 57.234 56.048 0.035 0.000 1.250 274 H CB -0.495 29.171 29.762 -0.161 0.000 1.373 274 H HN 0.296 nan 8.280 nan 0.000 0.580 275 H N 0.398 119.329 119.070 -0.231 0.000 2.548 275 H HA 0.070 4.604 4.556 -0.037 0.000 0.268 275 H C 0.216 175.483 175.328 -0.102 0.000 0.975 275 H CA 0.249 56.165 56.048 -0.220 0.000 1.195 275 H CB -0.030 29.548 29.762 -0.307 0.000 1.397 275 H HN 0.508 nan 8.280 nan 0.000 0.572 276 H N -0.038 119.045 119.070 0.021 0.000 2.534 276 H HA 0.117 4.651 4.556 -0.037 0.000 0.364 276 H C 0.657 175.878 175.328 -0.179 0.000 1.328 276 H CA -0.407 55.593 56.048 -0.080 0.000 1.415 276 H CB 0.315 29.968 29.762 -0.182 0.000 1.573 276 H HN 0.378 nan 8.280 nan 0.000 0.601 277 H N -1.031 117.968 119.070 -0.119 0.000 2.790 277 H HA 0.255 4.788 4.556 -0.037 0.000 0.358 277 H C -0.898 174.111 175.328 -0.532 0.000 1.103 277 H CA -0.176 55.755 56.048 -0.195 0.000 1.426 277 H CB 0.250 29.898 29.762 -0.190 0.000 1.424 277 H HN 0.580 nan 8.280 nan 0.000 0.599 278 H N 1.386 120.361 119.070 -0.158 0.000 2.771 278 H HA 0.271 4.805 4.556 -0.037 0.000 0.361 278 H C -0.213 175.081 175.328 -0.057 0.000 1.108 278 H CA -0.851 55.076 56.048 -0.202 0.000 1.201 278 H CB 0.745 30.453 29.762 -0.091 0.000 1.681 278 H HN 0.667 nan 8.280 nan 0.000 0.534 279 H N 0.000 119.188 119.070 0.197 0.000 2.539 279 H HA 0.000 4.534 4.556 -0.037 0.000 0.296 279 H CA 0.000 56.144 56.048 0.160 0.000 1.023 279 H CB 0.000 29.838 29.762 0.127 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496