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 3neh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRVIDTHCD ALYKLQAGKG KYTFQDAEEL DVNFERLIEA KMLLQGFAIF DATA SEQUENCE LDEDIPVEHK WKKAVEQVNI FKQHVLHKGG IIHHVKKWCD LENLPEDKIG DATA SEQUENCE AMLTLEGIEP IGRDLDKLTQ LLDGGVLSVG LTWNNANLAA DGIMEERGAG DATA SEQUENCE LTRFGKDIIH LLNERKVFTD VSHLSVKAFW ETLEQAEFVI ASHSNAKAIC DATA SEQUENCE SHPRNLDDEQ IKAMIEHDAM IHVVFYPLFT TNNGVADTED VIRHIDHICE DATA SEQUENCE LGGLKNIGFG SDFDGIPDHV KGLEHVGKYQ SFLETLEKHY TKEEIEGFAS DATA SEQUENCE RNFLNHLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.627 174.600 0.045 0.000 1.055 2 S CA 0.000 58.226 58.200 0.043 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 L N 4.222 125.478 121.223 0.056 0.000 2.388 3 L HA 0.681 5.026 4.340 0.008 0.000 0.264 3 L C 0.395 177.300 176.870 0.057 0.000 0.998 3 L CA -1.087 53.787 54.840 0.057 0.000 0.817 3 L CB 1.870 43.970 42.059 0.069 0.000 1.338 3 L HN 0.510 nan 8.230 nan 0.000 0.414 4 R N 0.993 121.524 120.500 0.052 0.000 2.641 4 R HA 0.487 4.832 4.340 0.008 0.000 0.269 4 R C -0.893 175.432 176.300 0.042 0.000 1.074 4 R CA -0.395 55.732 56.100 0.046 0.000 1.133 4 R CB 1.507 31.838 30.300 0.052 0.000 1.029 4 R HN 0.286 nan 8.270 nan 0.000 0.488 5 V N 4.381 124.297 119.914 0.003 0.000 2.604 5 V HA 0.450 4.574 4.120 0.008 0.000 0.305 5 V C 0.221 176.299 176.094 -0.027 0.000 1.043 5 V CA -0.684 61.585 62.300 -0.052 0.000 0.888 5 V CB 2.061 33.689 31.823 -0.324 0.000 0.995 5 V HN 0.551 nan 8.190 nan 0.000 0.429 6 I N 3.906 124.485 120.570 0.014 0.000 2.362 6 I HA 0.447 4.621 4.170 0.008 0.000 0.289 6 I C -0.660 175.466 176.117 0.016 0.000 0.994 6 I CA -0.166 61.116 61.300 -0.030 0.000 1.158 6 I CB 1.576 39.518 38.000 -0.097 0.000 1.315 6 I HN 0.607 nan 8.210 nan 0.000 0.451 7 D N 4.680 125.072 120.400 -0.013 0.000 2.593 7 D HA 0.172 4.817 4.640 0.008 0.000 0.251 7 D C 0.677 176.929 176.300 -0.081 0.000 1.140 7 D CA -0.298 53.742 54.000 0.067 0.000 0.855 7 D CB 2.170 43.082 40.800 0.187 0.000 1.267 7 D HN 0.647 nan 8.370 nan 0.000 0.532 8 T N 0.501 114.965 114.554 -0.149 0.000 3.100 8 T HA 0.050 4.405 4.350 0.008 0.000 0.253 8 T C 0.520 175.162 174.700 -0.096 0.000 1.118 8 T CA 0.421 62.369 62.100 -0.254 0.000 1.058 8 T CB -0.070 68.466 68.868 -0.553 0.000 0.953 8 T HN 0.494 nan 8.240 nan 0.000 0.515 9 H N 0.118 119.060 119.070 -0.213 0.000 3.240 9 H HA 0.485 5.045 4.556 0.008 0.000 0.329 9 H C -1.055 174.116 175.328 -0.262 0.000 1.024 9 H CA -1.306 54.581 56.048 -0.268 0.000 1.487 9 H CB 0.862 30.374 29.762 -0.417 0.000 1.909 9 H HN 0.490 nan 8.280 nan 0.000 0.465 10 C N 2.797 121.820 119.300 -0.462 0.000 2.994 10 C HA 0.556 5.021 4.460 0.008 0.000 0.304 10 C C -0.196 174.599 174.990 -0.325 0.000 1.273 10 C CA -0.722 58.122 59.018 -0.291 0.000 1.537 10 C CB 2.222 29.857 27.740 -0.174 0.000 2.001 10 C HN 0.854 nan 8.230 nan 0.000 0.471 11 D N 1.073 121.402 120.400 -0.118 0.000 2.738 11 D HA 0.243 4.888 4.640 0.008 0.000 0.246 11 D C 1.583 177.982 176.300 0.166 0.000 1.270 11 D CA 0.407 54.403 54.000 -0.007 0.000 0.833 11 D CB 0.998 41.775 40.800 -0.038 0.000 1.040 11 D HN 0.803 nan 8.370 nan 0.000 0.487 12 A N 0.130 123.067 122.820 0.195 0.000 1.972 12 A HA -0.124 4.200 4.320 0.008 0.000 0.219 12 A C 2.184 179.943 177.584 0.291 0.000 1.169 12 A CA 0.795 53.013 52.037 0.302 0.000 0.635 12 A CB -0.268 19.025 19.000 0.488 0.000 0.810 12 A HN 0.299 nan 8.150 nan 0.000 0.446 13 L N -2.222 119.173 121.223 0.288 0.000 2.027 13 L HA -0.183 4.162 4.340 0.008 0.000 0.206 13 L C 2.581 179.562 176.870 0.185 0.000 1.074 13 L CA 1.863 56.825 54.840 0.203 0.000 0.745 13 L CB -0.807 41.354 42.059 0.170 0.000 0.898 13 L HN 0.593 nan 8.230 nan 0.000 0.433 14 Y N 1.208 121.574 120.300 0.110 0.000 2.114 14 Y HA -0.359 4.196 4.550 0.008 0.000 0.282 14 Y C 2.755 178.719 175.900 0.107 0.000 1.165 14 Y CA 2.109 60.274 58.100 0.108 0.000 1.148 14 Y CB -0.138 38.424 38.460 0.171 0.000 0.972 14 Y HN -0.002 nan 8.280 nan 0.000 0.504 15 K N 0.004 120.528 120.400 0.206 0.000 2.057 15 K HA -0.140 4.185 4.320 0.008 0.000 0.206 15 K C 2.120 178.801 176.600 0.135 0.000 1.050 15 K CA 1.464 57.824 56.287 0.122 0.000 0.935 15 K CB -0.319 32.277 32.500 0.159 0.000 0.715 15 K HN 0.421 nan 8.250 nan 0.000 0.439 16 L N 0.942 122.260 121.223 0.158 0.000 2.013 16 L HA -0.270 4.074 4.340 0.008 0.000 0.212 16 L C 2.868 179.775 176.870 0.062 0.000 1.073 16 L CA 1.675 56.612 54.840 0.161 0.000 0.753 16 L CB -0.445 41.693 42.059 0.131 0.000 0.890 16 L HN 0.412 nan 8.230 nan 0.000 0.432 17 Q N -0.297 119.500 119.800 -0.005 0.000 2.050 17 Q HA -0.227 4.117 4.340 0.008 0.000 0.202 17 Q C 2.207 178.137 176.000 -0.117 0.000 0.980 17 Q CA 1.789 57.550 55.803 -0.069 0.000 0.840 17 Q CB -0.096 28.584 28.738 -0.095 0.000 0.898 17 Q HN 0.532 nan 8.270 nan 0.000 0.424 18 A N 0.024 122.734 122.820 -0.183 0.000 2.067 18 A HA -0.022 4.302 4.320 0.008 0.000 0.219 18 A C 2.114 179.648 177.584 -0.083 0.000 1.158 18 A CA 1.218 53.143 52.037 -0.187 0.000 0.661 18 A CB -0.789 18.019 19.000 -0.321 0.000 0.801 18 A HN 0.582 nan 8.150 nan 0.000 0.452 19 G N -1.133 107.657 108.800 -0.016 0.000 2.534 19 G HA2 -0.023 3.941 3.960 0.008 0.000 0.217 19 G HA3 -0.023 3.941 3.960 0.008 0.000 0.217 19 G C 0.749 175.498 174.900 -0.252 0.000 1.128 19 G CA 0.602 45.581 45.100 -0.201 0.000 0.784 19 G HN 0.322 nan 8.290 nan 0.000 0.542 20 K N -0.696 119.615 120.400 -0.149 0.000 3.077 20 K HA -0.227 4.097 4.320 0.008 0.000 0.264 20 K C 1.393 177.902 176.600 -0.151 0.000 1.008 20 K CA 1.062 57.270 56.287 -0.133 0.000 0.740 20 K CB -1.852 30.575 32.500 -0.121 0.000 1.273 20 K HN 1.236 nan 8.250 nan 0.000 0.477 21 G N -0.263 108.437 108.800 -0.167 0.000 2.213 21 G HA2 -0.385 3.580 3.960 0.008 0.000 0.226 21 G HA3 -0.385 3.580 3.960 0.008 0.000 0.226 21 G C 0.787 175.570 174.900 -0.196 0.000 0.992 21 G CA 0.698 45.699 45.100 -0.164 0.000 0.632 21 G HN 0.487 nan 8.290 nan 0.000 0.511 22 K N -0.518 119.694 120.400 -0.313 0.000 2.366 22 K HA 0.203 4.527 4.320 0.008 0.000 0.198 22 K C 0.183 176.596 176.600 -0.312 0.000 1.044 22 K CA 0.531 56.603 56.287 -0.358 0.000 0.973 22 K CB 0.052 32.273 32.500 -0.463 0.000 0.767 22 K HN 0.350 nan 8.250 nan 0.000 0.475 23 Y N 1.641 121.915 120.300 -0.044 0.000 2.331 23 Y HA 0.257 4.812 4.550 0.009 0.000 0.338 23 Y C 0.107 175.985 175.900 -0.037 0.000 0.976 23 Y CA -1.336 56.748 58.100 -0.027 0.000 1.137 23 Y CB 1.700 40.160 38.460 0.001 0.000 1.172 23 Y HN -0.146 nan 8.280 nan 0.000 0.478 24 T N 3.481 118.108 114.554 0.121 0.000 2.806 24 T HA 0.139 4.493 4.350 0.008 0.000 0.290 24 T C 0.743 175.518 174.700 0.126 0.000 0.966 24 T CA -0.374 61.767 62.100 0.069 0.000 1.060 24 T CB 0.170 69.056 68.868 0.029 0.000 0.927 24 T HN 0.578 nan 8.240 nan 0.000 0.485 25 F N 3.839 123.794 119.950 0.009 0.000 2.333 25 F HA 0.008 4.539 4.527 0.007 0.000 0.300 25 F C 2.220 178.072 175.800 0.087 0.000 1.083 25 F CA 1.374 59.404 58.000 0.050 0.000 1.395 25 F CB -0.155 38.870 39.000 0.042 0.000 1.056 25 F HN 0.701 nan 8.300 nan 0.000 0.529 26 Q N 1.342 121.179 119.800 0.062 0.000 2.045 26 Q HA -0.233 4.112 4.340 0.008 0.000 0.206 26 Q C 0.740 176.722 176.000 -0.029 0.000 0.991 26 Q CA 2.460 58.293 55.803 0.049 0.000 0.851 26 Q CB -0.243 28.535 28.738 0.066 0.000 0.911 26 Q HN 0.580 nan 8.270 nan 0.000 0.418 27 D N -3.011 117.351 120.400 -0.064 0.000 2.825 27 D HA 0.163 4.807 4.640 0.008 0.000 0.294 27 D C -0.816 175.428 176.300 -0.093 0.000 1.651 27 D CA 0.317 54.259 54.000 -0.097 0.000 0.847 27 D CB -1.039 39.727 40.800 -0.057 0.000 1.389 27 D HN 0.295 nan 8.370 nan 0.000 0.426 28 A N 1.932 124.713 122.820 -0.064 0.000 2.545 28 A HA 0.221 4.546 4.320 0.008 0.000 0.253 28 A C 1.701 179.222 177.584 -0.106 0.000 1.074 28 A CA 0.171 52.190 52.037 -0.030 0.000 0.760 28 A CB 0.322 19.355 19.000 0.055 0.000 1.005 28 A HN 0.280 nan 8.150 nan 0.000 0.506 29 E N 2.857 123.004 120.200 -0.089 0.000 2.209 29 E HA -0.251 4.103 4.350 0.008 0.000 0.196 29 E C 0.679 177.189 176.600 -0.150 0.000 0.993 29 E CA 1.792 58.115 56.400 -0.127 0.000 0.819 29 E CB -0.231 29.420 29.700 -0.081 0.000 0.745 29 E HN 0.822 nan 8.360 nan 0.000 0.477 30 E N 0.687 120.784 120.200 -0.172 0.000 2.347 30 E HA 0.097 4.451 4.350 0.008 0.000 0.196 30 E C 0.319 176.735 176.600 -0.306 0.000 1.008 30 E CA 0.284 56.520 56.400 -0.274 0.000 0.852 30 E CB -0.027 29.355 29.700 -0.529 0.000 0.783 30 E HN 0.254 nan 8.360 nan 0.000 0.505 31 L N 1.700 122.766 121.223 -0.262 0.000 2.261 31 L HA 0.127 4.472 4.340 0.008 0.000 0.289 31 L C 0.521 177.304 176.870 -0.145 0.000 1.059 31 L CA -0.572 54.170 54.840 -0.164 0.000 0.816 31 L CB 1.172 43.174 42.059 -0.095 0.000 1.191 31 L HN -0.094 nan 8.230 nan 0.000 0.431 32 D N 1.777 122.127 120.400 -0.083 0.000 2.149 32 D HA -0.091 4.553 4.640 0.008 0.000 0.198 32 D C 0.559 176.709 176.300 -0.251 0.000 0.990 32 D CA 1.284 55.187 54.000 -0.162 0.000 0.839 32 D CB 0.194 40.994 40.800 -0.000 0.000 0.948 32 D HN 0.163 nan 8.370 nan 0.000 0.460 33 V N 1.866 121.730 119.914 -0.084 0.000 2.357 33 V HA 0.332 4.456 4.120 0.008 0.000 0.284 33 V C -0.136 175.922 176.094 -0.060 0.000 1.018 33 V CA -0.716 61.572 62.300 -0.020 0.000 0.841 33 V CB 1.294 33.201 31.823 0.139 0.000 0.991 33 V HN 0.213 nan 8.190 nan 0.000 0.437 34 N N 3.202 121.732 118.700 -0.283 0.000 2.774 34 N HA 0.389 5.134 4.740 0.008 0.000 0.264 34 N C 0.256 175.383 175.510 -0.638 0.000 1.415 34 N CA -0.943 51.675 53.050 -0.719 0.000 0.815 34 N CB 0.835 39.041 38.487 -0.470 0.000 1.514 34 N HN 0.217 nan 8.380 nan 0.000 0.523 35 F N 0.509 119.896 119.950 -0.939 0.000 2.069 35 F HA 0.003 4.535 4.527 0.008 0.000 0.298 35 F C 1.718 177.406 175.800 -0.187 0.000 1.113 35 F CA 1.809 59.578 58.000 -0.384 0.000 1.214 35 F CB -0.255 38.628 39.000 -0.194 0.000 0.978 35 F HN 0.688 nan 8.300 nan 0.000 0.474 36 E N -0.175 119.826 120.200 -0.332 0.000 2.110 36 E HA -0.223 4.131 4.350 0.008 0.000 0.193 36 E C 2.302 178.723 176.600 -0.298 0.000 0.988 36 E CA 1.322 57.502 56.400 -0.366 0.000 0.804 36 E CB -0.208 29.371 29.700 -0.202 0.000 0.745 36 E HN 0.448 nan 8.360 nan 0.000 0.458 37 R N 0.371 120.717 120.500 -0.257 0.000 2.115 37 R HA -0.055 4.289 4.340 0.008 0.000 0.230 37 R C 2.412 178.652 176.300 -0.101 0.000 1.111 37 R CA 0.725 56.717 56.100 -0.180 0.000 0.976 37 R CB -0.193 29.971 30.300 -0.228 0.000 0.870 37 R HN 0.162 nan 8.270 nan 0.000 0.445 38 L N 0.385 121.541 121.223 -0.112 0.000 2.093 38 L HA -0.180 4.165 4.340 0.008 0.000 0.208 38 L C 2.169 178.999 176.870 -0.067 0.000 1.085 38 L CA 0.753 55.583 54.840 -0.017 0.000 0.755 38 L CB -0.309 41.803 42.059 0.090 0.000 0.904 38 L HN 0.167 nan 8.230 nan 0.000 0.435 39 I N 0.082 120.519 120.570 -0.221 0.000 2.163 39 I HA -0.315 3.859 4.170 0.008 0.000 0.243 39 I C 2.526 178.583 176.117 -0.099 0.000 1.085 39 I CA 1.597 62.773 61.300 -0.208 0.000 1.347 39 I CB -1.026 36.756 38.000 -0.363 0.000 1.044 39 I HN 0.431 nan 8.210 nan 0.000 0.408 40 E N 0.877 121.023 120.200 -0.089 0.000 2.153 40 E HA -0.181 4.173 4.350 0.008 0.000 0.194 40 E C 2.161 178.780 176.600 0.032 0.000 0.988 40 E CA 1.221 57.605 56.400 -0.026 0.000 0.811 40 E CB 0.097 29.785 29.700 -0.020 0.000 0.746 40 E HN 0.449 nan 8.360 nan 0.000 0.466 41 A N 0.875 123.728 122.820 0.055 0.000 2.119 41 A HA -0.064 4.261 4.320 0.008 0.000 0.216 41 A C 0.714 178.340 177.584 0.071 0.000 1.152 41 A CA 0.851 52.962 52.037 0.123 0.000 0.708 41 A CB -0.130 18.979 19.000 0.182 0.000 0.805 41 A HN 0.278 nan 8.150 nan 0.000 0.460 42 K N -2.083 118.339 120.400 0.037 0.000 3.117 42 K HA -0.199 4.126 4.320 0.008 0.000 0.269 42 K C -0.111 176.508 176.600 0.031 0.000 1.098 42 K CA 0.719 57.024 56.287 0.030 0.000 0.785 42 K CB -1.848 30.673 32.500 0.036 0.000 1.242 42 K HN 0.532 nan 8.250 nan 0.000 0.491 43 M N 1.229 120.852 119.600 0.039 0.000 2.252 43 M HA 0.028 4.512 4.480 0.008 0.000 0.348 43 M C 0.999 177.342 176.300 0.071 0.000 1.334 43 M CA 0.014 55.341 55.300 0.045 0.000 1.071 43 M CB 0.771 33.423 32.600 0.087 0.000 1.763 43 M HN 0.337 nan 8.290 nan 0.000 0.452 44 L N 5.911 127.174 121.223 0.066 0.000 2.286 44 L HA 0.488 4.832 4.340 0.008 0.000 0.203 44 L C -0.667 176.276 176.870 0.122 0.000 1.068 44 L CA 1.031 55.926 54.840 0.092 0.000 0.811 44 L CB 0.258 42.368 42.059 0.085 0.000 0.989 44 L HN 0.672 nan 8.230 nan 0.000 0.467 45 L N 0.291 121.574 121.223 0.099 0.000 2.543 45 L HA 0.520 4.864 4.340 0.008 0.000 0.265 45 L C -1.336 175.581 176.870 0.078 0.000 0.945 45 L CA -0.290 54.622 54.840 0.120 0.000 0.869 45 L CB 1.489 43.612 42.059 0.105 0.000 1.294 45 L HN 0.216 nan 8.230 nan 0.000 0.405 46 Q N 2.766 122.656 119.800 0.151 0.000 2.331 46 Q HA 0.754 5.098 4.340 0.008 0.000 0.267 46 Q C -0.435 175.598 176.000 0.054 0.000 1.006 46 Q CA -0.193 55.639 55.803 0.049 0.000 0.818 46 Q CB 2.097 30.850 28.738 0.026 0.000 1.276 46 Q HN 0.881 nan 8.270 nan 0.000 0.450 47 G N 3.151 111.897 108.800 -0.090 0.000 2.339 47 G HA2 0.485 4.449 3.960 0.008 0.000 0.287 47 G HA3 0.485 4.449 3.960 0.008 0.000 0.287 47 G C -1.176 173.584 174.900 -0.232 0.000 1.163 47 G CA -0.309 44.762 45.100 -0.048 0.000 0.872 47 G HN 0.520 nan 8.290 nan 0.000 0.464 48 F N 2.105 122.018 119.950 -0.060 0.000 2.347 48 F HA 0.521 5.053 4.527 0.009 0.000 0.366 48 F C 0.835 176.527 175.800 -0.180 0.000 1.107 48 F CA -0.747 57.197 58.000 -0.093 0.000 1.058 48 F CB 1.684 40.688 39.000 0.007 0.000 1.236 48 F HN 0.617 nan 8.300 nan 0.000 0.456 49 A N 4.656 127.386 122.820 -0.150 0.000 2.425 49 A HA 0.557 4.882 4.320 0.008 0.000 0.249 49 A C -0.077 177.517 177.584 0.018 0.000 1.084 49 A CA -0.373 51.588 52.037 -0.126 0.000 0.781 49 A CB 0.127 18.911 19.000 -0.360 0.000 1.019 49 A HN 0.737 nan 8.150 nan 0.000 0.490 50 I N 2.243 122.845 120.570 0.053 0.000 2.301 50 I HA 0.359 4.534 4.170 0.008 0.000 0.292 50 I C -0.677 175.539 176.117 0.166 0.000 1.046 50 I CA 0.241 61.587 61.300 0.076 0.000 1.282 50 I CB 0.322 38.339 38.000 0.028 0.000 1.409 50 I HN 0.613 nan 8.210 nan 0.000 0.484 51 F N 7.865 127.816 119.950 0.001 0.000 2.588 51 F HA 0.615 5.148 4.527 0.009 0.000 0.314 51 F C -1.795 174.011 175.800 0.010 0.000 1.134 51 F CA -0.647 57.322 58.000 -0.052 0.000 0.961 51 F CB 1.324 40.231 39.000 -0.154 0.000 1.239 51 F HN 0.122 nan 8.300 nan 0.000 0.448 52 L N 4.968 125.529 121.223 -1.104 0.000 2.341 52 L HA 0.385 4.729 4.340 0.008 0.000 0.278 52 L C -0.425 175.757 176.870 -1.146 0.000 1.005 52 L CA -1.167 53.215 54.840 -0.765 0.000 0.818 52 L CB 1.446 43.280 42.059 -0.374 0.000 1.259 52 L HN 0.532 nan 8.230 nan 0.000 0.418 53 D N 2.108 122.226 120.400 -0.469 0.000 2.548 53 D HA -0.103 4.541 4.640 0.008 0.000 0.231 53 D C 1.208 177.345 176.300 -0.273 0.000 1.142 53 D CA 0.389 54.237 54.000 -0.254 0.000 0.866 53 D CB 1.023 41.862 40.800 0.066 0.000 1.190 53 D HN 0.685 nan 8.370 nan 0.000 0.469 54 E N 1.495 121.584 120.200 -0.186 0.000 2.333 54 E HA -0.237 4.118 4.350 0.008 0.000 0.198 54 E C 0.759 177.361 176.600 0.005 0.000 1.007 54 E CA 1.132 57.501 56.400 -0.052 0.000 0.845 54 E CB -0.021 29.763 29.700 0.140 0.000 0.766 54 E HN 0.473 nan 8.360 nan 0.000 0.507 55 D N 1.055 121.461 120.400 0.011 0.000 2.249 55 D HA -0.090 4.555 4.640 0.008 0.000 0.205 55 D C 0.778 177.091 176.300 0.023 0.000 0.962 55 D CA 0.012 54.031 54.000 0.033 0.000 0.860 55 D CB -0.138 40.691 40.800 0.048 0.000 0.955 55 D HN 0.072 nan 8.370 nan 0.000 0.505 56 I N 2.475 123.043 120.570 -0.003 0.000 2.828 56 I HA 0.022 4.197 4.170 0.008 0.000 0.292 56 I C -1.902 174.236 176.117 0.035 0.000 1.206 56 I CA -1.567 59.743 61.300 0.016 0.000 1.420 56 I CB -0.612 37.375 38.000 -0.022 0.000 1.368 56 I HN -0.027 nan 8.210 nan 0.000 0.556 57 P HA 0.003 nan 4.420 nan 0.000 0.267 57 P C 1.231 178.529 177.300 -0.004 0.000 1.200 57 P CA -0.116 63.004 63.100 0.034 0.000 0.772 57 P CB 0.847 32.572 31.700 0.043 0.000 0.855 58 V N 2.205 122.109 119.914 -0.018 0.000 2.546 58 V HA -0.277 3.848 4.120 0.008 0.000 0.254 58 V C 1.786 177.843 176.094 -0.061 0.000 1.076 58 V CA 2.077 64.367 62.300 -0.017 0.000 1.087 58 V CB -0.926 30.892 31.823 -0.009 0.000 0.674 58 V HN 0.560 nan 8.190 nan 0.000 0.470 59 E N -0.920 119.170 120.200 -0.183 0.000 2.204 59 E HA -0.145 4.210 4.350 0.008 0.000 0.195 59 E C 1.763 178.159 176.600 -0.339 0.000 0.990 59 E CA 1.219 57.412 56.400 -0.345 0.000 0.821 59 E CB -0.099 29.214 29.700 -0.645 0.000 0.750 59 E HN 0.725 nan 8.360 nan 0.000 0.477 60 H N -1.474 117.622 119.070 0.044 0.000 2.893 60 H HA 0.277 4.838 4.556 0.007 0.000 0.270 60 H C 1.093 176.444 175.328 0.038 0.000 1.095 60 H CA -0.019 56.050 56.048 0.036 0.000 1.186 60 H CB 0.545 30.311 29.762 0.007 0.000 1.562 60 H HN 0.047 nan 8.280 nan 0.000 0.536 61 K N 0.638 121.120 120.400 0.136 0.000 2.057 61 K HA -0.161 4.163 4.320 0.008 0.000 0.207 61 K C 1.919 178.616 176.600 0.161 0.000 1.049 61 K CA 1.252 57.603 56.287 0.107 0.000 0.931 61 K CB 0.101 32.653 32.500 0.086 0.000 0.714 61 K HN 0.329 nan 8.250 nan 0.000 0.440 62 W N 3.219 124.528 121.300 0.016 0.000 2.355 62 W HA -0.259 4.405 4.660 0.007 0.000 0.309 62 W C 1.861 178.392 176.519 0.019 0.000 1.206 62 W CA 1.871 59.227 57.345 0.017 0.000 1.284 62 W CB 0.033 29.505 29.460 0.019 0.000 1.145 62 W HN 0.041 nan 8.180 nan 0.000 0.502 63 K N 0.360 120.737 120.400 -0.039 0.000 2.097 63 K HA -0.197 4.128 4.320 0.008 0.000 0.206 63 K C 1.806 178.289 176.600 -0.195 0.000 1.049 63 K CA 1.419 57.602 56.287 -0.173 0.000 0.933 63 K CB -0.537 31.959 32.500 -0.007 0.000 0.717 63 K HN -0.120 nan 8.250 nan 0.000 0.442 64 K N 0.836 121.173 120.400 -0.104 0.000 2.148 64 K HA 0.019 4.344 4.320 0.008 0.000 0.204 64 K C 2.302 178.814 176.600 -0.147 0.000 1.050 64 K CA 1.400 57.623 56.287 -0.107 0.000 0.942 64 K CB -0.428 32.035 32.500 -0.061 0.000 0.724 64 K HN 0.362 nan 8.250 nan 0.000 0.446 65 A N 1.001 123.714 122.820 -0.179 0.000 1.898 65 A HA -0.091 4.234 4.320 0.008 0.000 0.216 65 A C 2.478 179.873 177.584 -0.315 0.000 1.181 65 A CA 1.363 53.282 52.037 -0.196 0.000 0.620 65 A CB -0.632 18.296 19.000 -0.120 0.000 0.819 65 A HN 0.038 nan 8.150 nan 0.000 0.442 66 V N 0.327 119.914 119.914 -0.545 0.000 2.332 66 V HA -0.301 3.823 4.120 0.008 0.000 0.248 66 V C 2.524 178.453 176.094 -0.276 0.000 1.055 66 V CA 2.355 64.346 62.300 -0.514 0.000 1.038 66 V CB -0.778 30.631 31.823 -0.691 0.000 0.651 66 V HN 0.793 nan 8.190 nan 0.000 0.450 67 E N -0.173 119.892 120.200 -0.225 0.000 2.085 67 E HA -0.300 4.054 4.350 0.008 0.000 0.194 67 E C 2.272 178.811 176.600 -0.101 0.000 0.994 67 E CA 1.711 58.027 56.400 -0.139 0.000 0.801 67 E CB -0.096 29.534 29.700 -0.117 0.000 0.743 67 E HN 0.692 nan 8.360 nan 0.000 0.453 68 Q N -0.156 119.583 119.800 -0.101 0.000 2.079 68 Q HA -0.126 4.218 4.340 0.008 0.000 0.200 68 Q C 2.379 178.351 176.000 -0.048 0.000 0.974 68 Q CA 1.466 57.238 55.803 -0.051 0.000 0.840 68 Q CB 0.128 28.846 28.738 -0.032 0.000 0.898 68 Q HN 0.237 nan 8.270 nan 0.000 0.430 69 V N 1.942 121.798 119.914 -0.096 0.000 2.332 69 V HA -0.282 3.842 4.120 0.008 0.000 0.248 69 V C 1.775 177.849 176.094 -0.032 0.000 1.055 69 V CA 1.821 64.070 62.300 -0.086 0.000 1.038 69 V CB -0.590 31.160 31.823 -0.123 0.000 0.651 69 V HN 0.393 nan 8.190 nan 0.000 0.450 70 N N 0.100 118.756 118.700 -0.073 0.000 2.166 70 N HA -0.063 4.682 4.740 0.008 0.000 0.186 70 N C 1.779 177.231 175.510 -0.097 0.000 1.019 70 N CA 1.442 54.442 53.050 -0.083 0.000 0.856 70 N CB -0.342 38.087 38.487 -0.097 0.000 0.993 70 N HN 0.438 nan 8.380 nan 0.000 0.426 71 I N 0.268 120.809 120.570 -0.048 0.000 2.163 71 I HA -0.296 3.879 4.170 0.008 0.000 0.243 71 I C 2.119 178.185 176.117 -0.085 0.000 1.085 71 I CA 1.023 62.323 61.300 0.000 0.000 1.347 71 I CB -0.300 37.736 38.000 0.060 0.000 1.044 71 I HN -0.004 nan 8.210 nan 0.000 0.408 72 F N 2.039 121.838 119.950 -0.252 0.000 2.095 72 F HA -0.273 4.258 4.527 0.007 0.000 0.298 72 F C 2.465 178.024 175.800 -0.402 0.000 1.104 72 F CA 1.845 59.604 58.000 -0.402 0.000 1.232 72 F CB -0.224 38.538 39.000 -0.397 0.000 0.987 72 F HN -0.135 nan 8.300 nan 0.000 0.475 73 K N -0.430 119.848 120.400 -0.203 0.000 2.155 73 K HA -0.136 4.189 4.320 0.008 0.000 0.203 73 K C 2.002 178.425 176.600 -0.296 0.000 1.052 73 K CA 1.558 57.688 56.287 -0.262 0.000 0.948 73 K CB -0.233 32.217 32.500 -0.084 0.000 0.728 73 K HN 0.483 nan 8.250 nan 0.000 0.448 74 Q N -0.991 118.600 119.800 -0.349 0.000 2.297 74 Q HA -0.019 4.326 4.340 0.008 0.000 0.203 74 Q C 1.045 176.722 176.000 -0.540 0.000 0.931 74 Q CA 0.938 56.456 55.803 -0.476 0.000 0.885 74 Q CB 0.325 28.662 28.738 -0.668 0.000 0.991 74 Q HN 0.523 nan 8.270 nan 0.000 0.498 75 H N -1.821 117.099 119.070 -0.251 0.000 3.017 75 H HA 0.143 4.704 4.556 0.008 0.000 0.255 75 H C 1.560 176.649 175.328 -0.399 0.000 0.990 75 H CA -0.071 55.837 56.048 -0.233 0.000 1.205 75 H CB 1.122 30.794 29.762 -0.150 0.000 1.460 75 H HN -0.083 nan 8.280 nan 0.000 0.478 76 V N 0.425 119.977 119.914 -0.602 0.000 2.521 76 V HA 0.011 4.135 4.120 0.008 0.000 0.239 76 V C 0.538 176.199 176.094 -0.721 0.000 1.053 76 V CA 0.299 61.992 62.300 -1.013 0.000 1.073 76 V CB 0.072 30.993 31.823 -1.503 0.000 0.746 76 V HN 0.099 nan 8.190 nan 0.000 0.476 77 L N 0.531 121.273 121.223 -0.801 0.000 2.456 77 L HA 0.232 4.576 4.340 0.008 0.000 0.272 77 L C 0.941 177.630 176.870 -0.301 0.000 1.189 77 L CA 0.920 55.367 54.840 -0.654 0.000 0.846 77 L CB -0.724 40.927 42.059 -0.680 0.000 1.111 77 L HN 0.551 nan 8.230 nan 0.000 0.475 78 H N -0.037 118.888 119.070 -0.241 0.000 3.641 78 H HA -0.158 4.403 4.556 0.008 0.000 0.193 78 H C 0.203 175.410 175.328 -0.202 0.000 1.013 78 H CA 1.003 56.954 56.048 -0.162 0.000 1.212 78 H CB -0.967 28.706 29.762 -0.148 0.000 1.089 78 H HN 0.384 nan 8.280 nan 0.000 0.339 79 K N 1.367 121.636 120.400 -0.219 0.000 2.511 79 K HA 0.113 4.437 4.320 0.008 0.000 0.280 79 K C 1.476 177.691 176.600 -0.641 0.000 1.008 79 K CA 1.254 57.237 56.287 -0.505 0.000 1.050 79 K CB 0.192 32.311 32.500 -0.635 0.000 0.889 79 K HN 0.669 nan 8.250 nan 0.000 0.484 80 G N 2.523 110.949 108.800 -0.623 0.000 2.309 80 G HA2 -0.337 3.628 3.960 0.008 0.000 0.286 80 G HA3 -0.337 3.628 3.960 0.008 0.000 0.286 80 G C 0.908 175.822 174.900 0.022 0.000 1.002 80 G CA 1.312 46.308 45.100 -0.174 0.000 0.786 80 G HN 1.119 nan 8.290 nan 0.000 0.511 81 G N -1.238 107.553 108.800 -0.014 0.000 2.205 81 G HA2 -0.385 3.579 3.960 0.008 0.000 0.269 81 G HA3 -0.385 3.579 3.960 0.008 0.000 0.269 81 G C 1.156 176.113 174.900 0.094 0.000 0.977 81 G CA 1.208 46.345 45.100 0.061 0.000 0.652 81 G HN 1.078 nan 8.290 nan 0.000 0.539 82 I N 0.007 120.648 120.570 0.118 0.000 3.339 82 I HA 0.204 4.379 4.170 0.008 0.000 0.285 82 I C 0.760 176.985 176.117 0.179 0.000 1.201 82 I CA -0.155 61.258 61.300 0.188 0.000 1.434 82 I CB 0.031 38.223 38.000 0.319 0.000 1.152 82 I HN -0.008 nan 8.210 nan 0.000 0.443 83 I N 1.814 122.463 120.570 0.132 0.000 2.452 83 I HA 0.049 4.224 4.170 0.008 0.000 0.287 83 I C -0.076 176.033 176.117 -0.013 0.000 1.079 83 I CA 0.395 61.749 61.300 0.089 0.000 1.387 83 I CB -0.427 37.584 38.000 0.020 0.000 1.404 83 I HN 0.122 nan 8.210 nan 0.000 0.522 84 H N 5.483 124.533 119.070 -0.034 0.000 2.505 84 H HA 0.279 4.840 4.556 0.007 0.000 0.338 84 H C -0.260 175.090 175.328 0.037 0.000 1.057 84 H CA -0.525 55.493 56.048 -0.049 0.000 1.202 84 H CB 0.850 30.622 29.762 0.017 0.000 1.466 84 H HN 0.596 nan 8.280 nan 0.000 0.499 85 H N 5.182 123.950 119.070 -0.503 0.000 3.017 85 H HA 0.179 4.739 4.556 0.007 0.000 0.276 85 H C -0.518 174.722 175.328 -0.147 0.000 1.062 85 H CA -0.564 55.347 56.048 -0.227 0.000 1.486 85 H CB 0.386 30.029 29.762 -0.198 0.000 1.507 85 H HN 0.323 nan 8.280 nan 0.000 0.508 86 V N 7.707 127.752 119.914 0.217 0.000 2.387 86 V HA -0.018 4.107 4.120 0.008 0.000 0.260 86 V C 0.794 176.795 176.094 -0.156 0.000 1.054 86 V CA 0.389 62.734 62.300 0.076 0.000 0.967 86 V CB 0.881 32.809 31.823 0.174 0.000 1.036 86 V HN 0.879 nan 8.190 nan 0.000 0.481 87 K N 3.228 123.416 120.400 -0.352 0.000 2.365 87 K HA 0.264 4.589 4.320 0.008 0.000 0.195 87 K C 0.190 176.560 176.600 -0.383 0.000 1.079 87 K CA 0.317 56.327 56.287 -0.462 0.000 0.979 87 K CB 0.590 32.771 32.500 -0.533 0.000 0.929 87 K HN 0.525 nan 8.250 nan 0.000 0.523 88 K N -0.834 119.377 120.400 -0.315 0.000 2.435 88 K HA 0.191 4.515 4.320 0.008 0.000 0.251 88 K C -0.359 176.095 176.600 -0.243 0.000 0.954 88 K CA -0.733 55.352 56.287 -0.335 0.000 0.820 88 K CB 1.221 33.623 32.500 -0.163 0.000 1.292 88 K HN -0.042 nan 8.250 nan 0.000 0.436 89 W N 0.496 121.791 121.300 -0.009 0.000 2.421 89 W HA -0.198 4.467 4.660 0.007 0.000 0.270 89 W C 2.037 178.573 176.519 0.029 0.000 1.233 89 W CA 0.351 57.706 57.345 0.016 0.000 1.226 89 W CB -0.338 29.093 29.460 -0.048 0.000 1.121 89 W HN 0.713 nan 8.180 nan 0.000 0.579 90 C N -1.097 118.315 119.300 0.185 0.000 2.446 90 C HA -0.095 4.370 4.460 0.008 0.000 0.279 90 C C 1.963 177.022 174.990 0.115 0.000 1.366 90 C CA 0.654 59.749 59.018 0.127 0.000 1.763 90 C CB -1.067 26.718 27.740 0.075 0.000 1.929 90 C HN 0.186 nan 8.230 nan 0.000 0.509 91 D N 1.226 121.688 120.400 0.104 0.000 2.178 91 D HA -0.085 4.559 4.640 0.008 0.000 0.201 91 D C 1.954 178.353 176.300 0.164 0.000 0.980 91 D CA 1.117 55.194 54.000 0.128 0.000 0.842 91 D CB -0.351 40.516 40.800 0.113 0.000 0.948 91 D HN 0.548 nan 8.370 nan 0.000 0.472 92 L N 0.963 122.312 121.223 0.210 0.000 2.127 92 L HA 0.003 4.347 4.340 0.008 0.000 0.203 92 L C 1.767 178.752 176.870 0.191 0.000 1.080 92 L CA 1.483 56.471 54.840 0.247 0.000 0.768 92 L CB -0.300 41.993 42.059 0.390 0.000 0.924 92 L HN -0.101 nan 8.230 nan 0.000 0.444 93 E N -0.312 119.993 120.200 0.175 0.000 2.204 93 E HA -0.130 4.225 4.350 0.008 0.000 0.194 93 E C 0.532 177.183 176.600 0.085 0.000 0.989 93 E CA 0.987 57.460 56.400 0.122 0.000 0.824 93 E CB -0.146 29.617 29.700 0.105 0.000 0.756 93 E HN 0.545 nan 8.360 nan 0.000 0.477 94 N N 0.680 119.427 118.700 0.078 0.000 2.238 94 N HA 0.076 4.820 4.740 0.008 0.000 0.222 94 N C -0.273 175.245 175.510 0.015 0.000 1.133 94 N CA -0.125 52.951 53.050 0.043 0.000 0.854 94 N CB 0.337 38.847 38.487 0.038 0.000 1.041 94 N HN 0.048 nan 8.380 nan 0.000 0.510 95 L N 2.589 123.830 121.223 0.031 0.000 2.462 95 L HA 0.222 4.566 4.340 0.008 0.000 0.272 95 L C -2.041 174.817 176.870 -0.020 0.000 1.166 95 L CA -1.142 53.690 54.840 -0.013 0.000 0.880 95 L CB 0.066 42.157 42.059 0.053 0.000 1.142 95 L HN -0.021 nan 8.230 nan 0.000 0.473 96 P HA 0.068 nan 4.420 nan 0.000 0.268 96 P C 0.299 177.598 177.300 -0.002 0.000 1.205 96 P CA -0.152 62.928 63.100 -0.032 0.000 0.771 96 P CB 0.549 32.216 31.700 -0.055 0.000 0.858 97 E N 1.381 121.589 120.200 0.013 0.000 2.219 97 E HA -0.226 4.128 4.350 0.008 0.000 0.198 97 E C 0.993 177.612 176.600 0.033 0.000 0.998 97 E CA 1.278 57.694 56.400 0.027 0.000 0.818 97 E CB 0.023 29.738 29.700 0.025 0.000 0.741 97 E HN 0.601 nan 8.360 nan 0.000 0.477 98 D N -0.115 120.302 120.400 0.029 0.000 2.340 98 D HA -0.034 4.610 4.640 0.008 0.000 0.220 98 D C 0.366 176.701 176.300 0.058 0.000 1.039 98 D CA 0.305 54.330 54.000 0.041 0.000 0.866 98 D CB 0.240 41.062 40.800 0.038 0.000 0.913 98 D HN -0.141 nan 8.370 nan 0.000 0.523 99 K N 0.614 121.045 120.400 0.052 0.000 2.123 99 K HA 0.503 4.827 4.320 0.008 0.000 0.248 99 K C 0.036 176.703 176.600 0.112 0.000 0.969 99 K CA -0.822 55.513 56.287 0.080 0.000 0.882 99 K CB 2.239 34.757 32.500 0.030 0.000 1.080 99 K HN 0.046 nan 8.250 nan 0.000 0.441 100 I N 1.120 121.786 120.570 0.160 0.000 2.362 100 I HA 0.236 4.410 4.170 0.008 0.000 0.289 100 I C 0.722 176.969 176.117 0.216 0.000 0.994 100 I CA -0.732 60.677 61.300 0.181 0.000 1.158 100 I CB 1.815 39.942 38.000 0.211 0.000 1.315 100 I HN 0.521 nan 8.210 nan 0.000 0.451 101 G N 4.576 113.507 108.800 0.218 0.000 2.444 101 G HA2 0.625 4.589 3.960 0.008 0.000 0.268 101 G HA3 0.625 4.589 3.960 0.008 0.000 0.268 101 G C -0.660 174.417 174.900 0.296 0.000 1.203 101 G CA -0.257 44.997 45.100 0.257 0.000 0.835 101 G HN 0.740 nan 8.290 nan 0.000 0.543 102 A N 2.345 125.361 122.820 0.326 0.000 2.374 102 A HA 0.755 5.080 4.320 0.008 0.000 0.305 102 A C -0.176 177.711 177.584 0.505 0.000 1.053 102 A CA -0.707 51.610 52.037 0.466 0.000 0.726 102 A CB 1.246 20.431 19.000 0.307 0.000 1.229 102 A HN 1.123 nan 8.150 nan 0.000 0.431 103 M N 1.799 121.664 119.600 0.442 0.000 2.644 103 M HA 0.798 5.283 4.480 0.008 0.000 0.304 103 M C -1.674 174.654 176.300 0.046 0.000 1.215 103 M CA -0.612 54.835 55.300 0.244 0.000 0.871 103 M CB 1.536 34.235 32.600 0.165 0.000 1.740 103 M HN 0.411 nan 8.290 nan 0.000 0.464 104 L N 2.007 123.131 121.223 -0.164 0.000 2.325 104 L HA 0.725 5.069 4.340 0.008 0.000 0.279 104 L C 0.173 177.006 176.870 -0.062 0.000 1.054 104 L CA -0.364 54.313 54.840 -0.272 0.000 0.804 104 L CB 1.860 43.671 42.059 -0.414 0.000 1.200 104 L HN 1.004 nan 8.230 nan 0.000 0.436 105 T N 0.375 114.916 114.554 -0.022 0.000 2.901 105 T HA 0.659 5.013 4.350 0.008 0.000 0.293 105 T C -1.043 173.699 174.700 0.069 0.000 1.084 105 T CA -0.809 61.328 62.100 0.062 0.000 1.008 105 T CB 1.959 70.893 68.868 0.109 0.000 1.170 105 T HN 0.296 nan 8.240 nan 0.000 0.509 106 L N 1.171 122.468 121.223 0.122 0.000 2.325 106 L HA 0.587 4.931 4.340 0.008 0.000 0.281 106 L C -0.156 176.831 176.870 0.195 0.000 1.004 106 L CA -0.459 54.463 54.840 0.137 0.000 0.823 106 L CB 1.484 43.619 42.059 0.126 0.000 1.236 106 L HN 0.957 nan 8.230 nan 0.000 0.415 107 E N 4.737 125.077 120.200 0.233 0.000 2.026 107 E HA 0.561 4.916 4.350 0.008 0.000 0.253 107 E C -0.150 176.632 176.600 0.304 0.000 1.056 107 E CA 0.101 56.686 56.400 0.309 0.000 0.927 107 E CB -0.006 29.915 29.700 0.367 0.000 1.172 107 E HN 0.971 nan 8.360 nan 0.000 0.445 108 G N 2.887 111.833 108.800 0.245 0.000 2.785 108 G HA2 -0.196 3.768 3.960 0.008 0.000 0.686 108 G HA3 -0.196 3.768 3.960 0.008 0.000 0.686 108 G C 0.101 175.101 174.900 0.167 0.000 1.155 108 G CA -0.289 44.943 45.100 0.220 0.000 0.760 108 G HN 0.585 nan 8.290 nan 0.000 0.624 109 I N -1.234 119.418 120.570 0.138 0.000 3.735 109 I HA 0.377 4.551 4.170 0.008 0.000 0.310 109 I C 1.599 177.800 176.117 0.139 0.000 1.270 109 I CA 0.290 61.661 61.300 0.118 0.000 1.207 109 I CB -0.096 37.937 38.000 0.056 0.000 1.013 109 I HN 0.541 nan 8.210 nan 0.000 0.452 110 E N 2.085 122.366 120.200 0.135 0.000 2.136 110 E HA -0.196 4.158 4.350 0.008 0.000 0.202 110 E C -0.404 176.272 176.600 0.127 0.000 1.019 110 E CA 2.296 58.767 56.400 0.119 0.000 0.819 110 E CB -1.736 28.011 29.700 0.080 0.000 0.739 110 E HN 0.480 nan 8.360 nan 0.000 0.458 111 P HA -0.083 nan 4.420 nan 0.000 0.226 111 P C 1.228 178.694 177.300 0.276 0.000 1.153 111 P CA 0.923 64.171 63.100 0.247 0.000 0.777 111 P CB -0.151 31.728 31.700 0.298 0.000 0.794 112 I N -5.592 115.074 120.570 0.160 0.000 3.578 112 I HA 0.241 4.415 4.170 0.008 0.000 0.295 112 I C 1.307 177.419 176.117 -0.008 0.000 1.280 112 I CA 0.371 61.671 61.300 -0.000 0.000 1.347 112 I CB -0.983 37.036 38.000 0.031 0.000 1.051 112 I HN -0.019 nan 8.210 nan 0.000 0.460 113 G N 2.765 111.602 108.800 0.061 0.000 2.651 113 G HA2 -0.379 3.585 3.960 0.008 0.000 0.315 113 G HA3 -0.379 3.585 3.960 0.008 0.000 0.315 113 G C 0.744 175.671 174.900 0.045 0.000 1.258 113 G CA 0.672 45.792 45.100 0.034 0.000 1.002 113 G HN 0.532 nan 8.290 nan 0.000 0.551 114 R N 0.930 121.371 120.500 -0.098 0.000 2.426 114 R HA 0.194 4.538 4.340 0.008 0.000 0.263 114 R C -0.227 175.945 176.300 -0.214 0.000 0.961 114 R CA 0.133 56.038 56.100 -0.325 0.000 1.086 114 R CB 0.226 30.301 30.300 -0.375 0.000 1.186 114 R HN 0.373 nan 8.270 nan 0.000 0.537 115 D N 1.152 121.525 120.400 -0.045 0.000 2.467 115 D HA 0.051 4.696 4.640 0.008 0.000 0.220 115 D C 1.019 177.345 176.300 0.043 0.000 1.103 115 D CA -0.157 53.811 54.000 -0.054 0.000 0.886 115 D CB 0.814 41.510 40.800 -0.172 0.000 1.025 115 D HN 0.038 nan 8.370 nan 0.000 0.514 116 L N 2.674 123.982 121.223 0.143 0.000 2.187 116 L HA -0.171 4.174 4.340 0.008 0.000 0.213 116 L C 1.421 178.313 176.870 0.037 0.000 1.100 116 L CA 1.223 56.156 54.840 0.155 0.000 0.765 116 L CB 0.060 42.232 42.059 0.188 0.000 0.904 116 L HN 0.420 nan 8.230 nan 0.000 0.437 117 D N -0.245 120.147 120.400 -0.014 0.000 2.178 117 D HA -0.189 4.455 4.640 0.008 0.000 0.202 117 D C 2.121 178.369 176.300 -0.087 0.000 0.974 117 D CA 1.101 55.078 54.000 -0.039 0.000 0.841 117 D CB 0.227 40.997 40.800 -0.051 0.000 0.953 117 D HN 0.141 nan 8.370 nan 0.000 0.478 118 K N -0.443 119.830 120.400 -0.211 0.000 2.097 118 K HA -0.099 4.225 4.320 0.008 0.000 0.205 118 K C 1.931 178.468 176.600 -0.104 0.000 1.050 118 K CA 0.536 56.577 56.287 -0.410 0.000 0.938 118 K CB -0.124 31.804 32.500 -0.954 0.000 0.718 118 K HN 0.170 nan 8.250 nan 0.000 0.442 119 L N 1.347 122.551 121.223 -0.032 0.000 2.017 119 L HA -0.153 4.191 4.340 0.008 0.000 0.208 119 L C 1.958 178.861 176.870 0.055 0.000 1.073 119 L CA 1.955 56.821 54.840 0.043 0.000 0.745 119 L CB -0.852 41.221 42.059 0.024 0.000 0.894 119 L HN 0.081 nan 8.230 nan 0.000 0.432 120 T N -0.635 113.940 114.554 0.035 0.000 2.759 120 T HA -0.238 4.117 4.350 0.008 0.000 0.269 120 T C 1.815 176.549 174.700 0.057 0.000 1.042 120 T CA 1.757 63.880 62.100 0.038 0.000 1.140 120 T CB -0.197 68.688 68.868 0.028 0.000 0.864 120 T HN 0.492 nan 8.240 nan 0.000 0.455 121 Q N 0.296 120.146 119.800 0.084 0.000 2.084 121 Q HA -0.005 4.340 4.340 0.008 0.000 0.202 121 Q C 2.421 178.507 176.000 0.144 0.000 0.978 121 Q CA 1.147 57.029 55.803 0.133 0.000 0.844 121 Q CB -0.377 28.498 28.738 0.228 0.000 0.898 121 Q HN 0.473 nan 8.270 nan 0.000 0.426 122 L N 0.315 121.645 121.223 0.180 0.000 2.046 122 L HA -0.203 4.142 4.340 0.008 0.000 0.208 122 L C 2.317 179.225 176.870 0.063 0.000 1.077 122 L CA 0.918 55.840 54.840 0.137 0.000 0.747 122 L CB -0.446 41.716 42.059 0.172 0.000 0.896 122 L HN 0.275 nan 8.230 nan 0.000 0.432 123 L N -0.554 120.699 121.223 0.051 0.000 2.017 123 L HA -0.233 4.112 4.340 0.008 0.000 0.208 123 L C 2.203 179.067 176.870 -0.010 0.000 1.073 123 L CA 1.156 56.003 54.840 0.012 0.000 0.745 123 L CB -0.777 41.290 42.059 0.014 0.000 0.894 123 L HN 0.268 nan 8.230 nan 0.000 0.432 124 D N 0.426 120.832 120.400 0.009 0.000 2.182 124 D HA -0.136 4.509 4.640 0.008 0.000 0.201 124 D C 2.083 178.379 176.300 -0.007 0.000 0.986 124 D CA 1.448 55.447 54.000 -0.002 0.000 0.847 124 D CB -0.299 40.511 40.800 0.017 0.000 0.942 124 D HN 0.366 nan 8.370 nan 0.000 0.467 125 G N -1.026 107.783 108.800 0.016 0.000 2.744 125 G HA2 0.234 4.198 3.960 0.008 0.000 0.211 125 G HA3 0.234 4.198 3.960 0.008 0.000 0.211 125 G C 1.167 176.080 174.900 0.021 0.000 1.143 125 G CA 0.619 45.736 45.100 0.028 0.000 0.788 125 G HN 0.479 nan 8.290 nan 0.000 0.534 126 G N -1.446 107.328 108.800 -0.042 0.000 2.205 126 G HA2 -0.201 3.763 3.960 0.008 0.000 0.180 126 G HA3 -0.201 3.763 3.960 0.008 0.000 0.180 126 G C 0.216 175.063 174.900 -0.088 0.000 1.004 126 G CA -0.090 44.948 45.100 -0.103 0.000 0.670 126 G HN 0.558 nan 8.290 nan 0.000 0.496 127 V N 1.738 121.622 119.914 -0.051 0.000 2.509 127 V HA 0.220 4.344 4.120 0.008 0.000 0.297 127 V C 1.654 177.727 176.094 -0.035 0.000 1.014 127 V CA 1.007 63.289 62.300 -0.030 0.000 1.127 127 V CB 1.172 33.004 31.823 0.015 0.000 0.925 127 V HN 0.339 nan 8.190 nan 0.000 0.480 128 L N 3.958 125.173 121.223 -0.013 0.000 2.766 128 L HA 0.316 4.660 4.340 0.008 0.000 0.242 128 L C 0.706 177.777 176.870 0.336 0.000 1.136 128 L CA 0.455 55.296 54.840 0.002 0.000 0.933 128 L CB 0.740 42.605 42.059 -0.324 0.000 1.241 128 L HN 0.669 nan 8.230 nan 0.000 0.522 129 S N -0.181 115.695 115.700 0.294 0.000 2.572 129 S HA 0.620 5.095 4.470 0.008 0.000 0.274 129 S C -1.162 173.584 174.600 0.243 0.000 1.150 129 S CA -0.420 58.004 58.200 0.372 0.000 0.944 129 S CB 1.917 65.349 63.200 0.388 0.000 1.071 129 S HN -0.187 nan 8.310 nan 0.000 0.479 130 V N 3.655 123.708 119.914 0.231 0.000 2.483 130 V HA 0.701 4.825 4.120 0.008 0.000 0.297 130 V C 0.748 176.947 176.094 0.174 0.000 1.027 130 V CA -0.465 61.941 62.300 0.176 0.000 0.855 130 V CB 1.591 33.494 31.823 0.132 0.000 0.995 130 V HN 1.003 nan 8.190 nan 0.000 0.424 131 G N 3.496 112.406 108.800 0.183 0.000 2.320 131 G HA2 0.489 4.453 3.960 0.008 0.000 0.300 131 G HA3 0.489 4.453 3.960 0.008 0.000 0.300 131 G C 0.717 175.706 174.900 0.148 0.000 1.126 131 G CA -0.469 44.737 45.100 0.176 0.000 0.896 131 G HN 0.723 nan 8.290 nan 0.000 0.436 132 L N 1.519 122.809 121.223 0.110 0.000 2.083 132 L HA 0.028 4.372 4.340 0.008 0.000 0.209 132 L C 1.884 178.824 176.870 0.116 0.000 1.083 132 L CA 1.484 56.373 54.840 0.081 0.000 0.752 132 L CB -0.546 41.541 42.059 0.047 0.000 0.899 132 L HN 0.668 nan 8.230 nan 0.000 0.433 133 T N -5.171 109.470 114.554 0.145 0.000 2.916 133 T HA 0.291 4.646 4.350 0.008 0.000 0.292 133 T C -0.735 174.099 174.700 0.223 0.000 1.055 133 T CA -0.840 61.365 62.100 0.175 0.000 1.009 133 T CB 2.518 71.468 68.868 0.136 0.000 1.118 133 T HN 0.159 nan 8.240 nan 0.000 0.497 134 W N 1.222 122.534 121.300 0.019 0.000 1.836 134 W HA 0.451 5.116 4.660 0.007 0.000 0.639 134 W C 1.213 177.734 176.519 0.002 0.000 1.404 134 W CA -0.296 56.953 57.345 -0.159 0.000 1.272 134 W CB 0.132 29.593 29.460 0.002 0.000 3.422 134 W HN 0.628 nan 8.180 nan 0.000 0.765 135 N N 0.734 119.028 118.700 -0.677 0.000 2.457 135 N HA -0.057 4.687 4.740 0.008 0.000 0.180 135 N C -0.464 174.958 175.510 -0.147 0.000 1.050 135 N CA 0.663 53.390 53.050 -0.538 0.000 0.906 135 N CB -0.379 37.506 38.487 -1.005 0.000 0.968 135 N HN 0.208 nan 8.380 nan 0.000 0.445 136 N N 0.208 118.945 118.700 0.062 0.000 2.485 136 N HA 0.367 5.111 4.740 0.008 0.000 0.280 136 N C -0.361 175.218 175.510 0.115 0.000 1.205 136 N CA -0.541 52.580 53.050 0.118 0.000 0.959 136 N CB 0.816 39.434 38.487 0.220 0.000 1.206 136 N HN -0.055 nan 8.380 nan 0.000 0.545 137 A N 0.819 123.697 122.820 0.098 0.000 2.520 137 A HA 0.249 4.573 4.320 0.008 0.000 0.245 137 A C 0.421 178.073 177.584 0.114 0.000 1.072 137 A CA 0.036 52.129 52.037 0.093 0.000 0.761 137 A CB -0.773 18.273 19.000 0.076 0.000 1.004 137 A HN 0.862 nan 8.150 nan 0.000 0.499 138 N N 0.488 119.258 118.700 0.117 0.000 3.278 138 N HA 0.363 5.108 4.740 0.008 0.000 0.307 138 N C -0.055 175.539 175.510 0.139 0.000 1.551 138 N CA -0.820 52.308 53.050 0.130 0.000 0.794 138 N CB 0.221 38.797 38.487 0.149 0.000 1.770 138 N HN 0.223 nan 8.380 nan 0.000 0.612 139 L N -0.867 120.462 121.223 0.178 0.000 2.465 139 L HA 0.154 4.499 4.340 0.008 0.000 0.224 139 L C 1.777 178.840 176.870 0.322 0.000 1.145 139 L CA 1.260 56.239 54.840 0.231 0.000 0.834 139 L CB -0.546 41.660 42.059 0.246 0.000 0.944 139 L HN 0.773 nan 8.230 nan 0.000 0.451 140 A N -0.654 122.299 122.820 0.221 0.000 2.014 140 A HA 0.615 4.939 4.320 0.008 0.000 0.210 140 A C 0.944 178.585 177.584 0.095 0.000 1.188 140 A CA 0.784 52.895 52.037 0.123 0.000 0.731 140 A CB 0.230 19.224 19.000 -0.009 0.000 0.858 140 A HN 0.308 nan 8.150 nan 0.000 0.464 141 A N -0.985 121.894 122.820 0.098 0.000 2.490 141 A HA 0.531 4.856 4.320 0.008 0.000 0.292 141 A C -2.257 175.377 177.584 0.083 0.000 1.047 141 A CA -0.646 51.441 52.037 0.082 0.000 0.632 141 A CB 0.003 19.044 19.000 0.068 0.000 1.323 141 A HN -0.014 nan 8.150 nan 0.000 0.448 142 D N 0.693 121.136 120.400 0.071 0.000 2.225 142 D HA 0.517 5.162 4.640 0.008 0.000 0.248 142 D C 0.711 177.044 176.300 0.055 0.000 1.096 142 D CA 0.900 54.938 54.000 0.063 0.000 0.863 142 D CB 1.557 42.388 40.800 0.051 0.000 1.156 142 D HN 0.865 nan 8.370 nan 0.000 0.450 143 G N 0.761 109.592 108.800 0.053 0.000 2.651 143 G HA2 0.101 4.065 3.960 0.008 0.000 0.260 143 G HA3 0.101 4.065 3.960 0.008 0.000 0.260 143 G C 1.052 175.944 174.900 -0.014 0.000 1.216 143 G CA -0.445 44.672 45.100 0.027 0.000 0.913 143 G HN 0.472 nan 8.290 nan 0.000 0.535 144 I N -0.105 120.434 120.570 -0.052 0.000 2.614 144 I HA -0.052 4.123 4.170 0.008 0.000 0.258 144 I C 2.119 178.185 176.117 -0.085 0.000 1.189 144 I CA 1.074 62.324 61.300 -0.083 0.000 1.462 144 I CB 0.044 37.961 38.000 -0.139 0.000 1.092 144 I HN 0.255 nan 8.210 nan 0.000 0.442 145 M N -0.317 119.228 119.600 -0.092 0.000 2.495 145 M HA 0.167 4.652 4.480 0.008 0.000 0.237 145 M C 0.582 176.860 176.300 -0.037 0.000 1.131 145 M CA 0.109 55.363 55.300 -0.077 0.000 1.032 145 M CB -1.189 31.350 32.600 -0.101 0.000 1.513 145 M HN 0.118 nan 8.290 nan 0.000 0.488 146 E N 1.967 122.155 120.200 -0.020 0.000 2.257 146 E HA 0.067 4.422 4.350 0.008 0.000 0.278 146 E C 0.650 177.252 176.600 0.002 0.000 1.049 146 E CA 0.365 56.769 56.400 0.006 0.000 0.876 146 E CB 0.664 30.379 29.700 0.025 0.000 1.035 146 E HN 0.280 nan 8.360 nan 0.000 0.419 147 E N 3.764 123.967 120.200 0.005 0.000 2.097 147 E HA -0.287 4.068 4.350 0.008 0.000 0.196 147 E C 1.676 178.281 176.600 0.008 0.000 1.000 147 E CA 1.342 57.743 56.400 0.002 0.000 0.804 147 E CB -0.014 29.691 29.700 0.007 0.000 0.740 147 E HN 0.535 nan 8.360 nan 0.000 0.454 148 R N 0.262 120.771 120.500 0.016 0.000 2.096 148 R HA -0.120 4.224 4.340 0.008 0.000 0.235 148 R C 1.173 177.487 176.300 0.022 0.000 1.127 148 R CA 1.269 57.381 56.100 0.020 0.000 0.968 148 R CB -0.306 30.010 30.300 0.026 0.000 0.861 148 R HN 0.279 nan 8.270 nan 0.000 0.440 149 G N -0.189 108.624 108.800 0.023 0.000 2.273 149 G HA2 -0.304 3.660 3.960 0.008 0.000 0.280 149 G HA3 -0.304 3.660 3.960 0.008 0.000 0.280 149 G C 0.045 174.971 174.900 0.043 0.000 1.047 149 G CA 0.371 45.488 45.100 0.028 0.000 0.869 149 G HN 0.692 nan 8.290 nan 0.000 0.502 150 A N -0.759 122.088 122.820 0.045 0.000 2.296 150 A HA 0.856 5.181 4.320 0.008 0.000 0.264 150 A C 1.390 179.012 177.584 0.064 0.000 1.097 150 A CA 0.865 52.933 52.037 0.053 0.000 0.811 150 A CB 0.459 19.488 19.000 0.049 0.000 1.072 150 A HN 1.612 nan 8.150 nan 0.000 0.495 151 G N -0.988 107.853 108.800 0.068 0.000 2.666 151 G HA2 0.484 4.449 3.960 0.008 0.000 0.207 151 G HA3 0.484 4.449 3.960 0.008 0.000 0.207 151 G C -0.094 174.846 174.900 0.067 0.000 1.481 151 G CA -0.890 44.255 45.100 0.075 0.000 1.071 151 G HN 0.703 nan 8.290 nan 0.000 0.572 152 L N 1.032 122.292 121.223 0.062 0.000 2.371 152 L HA 0.323 4.667 4.340 0.008 0.000 0.272 152 L C 1.287 178.197 176.870 0.067 0.000 1.124 152 L CA -0.697 54.178 54.840 0.059 0.000 0.816 152 L CB 1.214 43.301 42.059 0.047 0.000 1.129 152 L HN 0.669 nan 8.230 nan 0.000 0.448 153 T N -1.185 113.420 114.554 0.085 0.000 2.788 153 T HA 0.144 4.499 4.350 0.008 0.000 0.280 153 T C 1.046 175.810 174.700 0.106 0.000 0.984 153 T CA -0.643 61.518 62.100 0.101 0.000 0.972 153 T CB 1.188 70.143 68.868 0.144 0.000 1.039 153 T HN 0.571 nan 8.240 nan 0.000 0.530 154 R N -0.083 120.482 120.500 0.108 0.000 2.091 154 R HA -0.073 4.272 4.340 0.008 0.000 0.238 154 R C 1.905 178.306 176.300 0.169 0.000 1.136 154 R CA 1.463 57.627 56.100 0.106 0.000 0.959 154 R CB -1.732 28.618 30.300 0.084 0.000 0.856 154 R HN 0.715 nan 8.270 nan 0.000 0.437 155 F N 0.504 120.466 119.950 0.021 0.000 2.095 155 F HA 0.003 4.535 4.527 0.008 0.000 0.298 155 F C 2.062 177.885 175.800 0.037 0.000 1.104 155 F CA 1.905 59.919 58.000 0.025 0.000 1.232 155 F CB -1.055 37.958 39.000 0.022 0.000 0.987 155 F HN 0.172 nan 8.300 nan 0.000 0.475 156 G N 0.027 108.836 108.800 0.016 0.000 2.440 156 G HA2 -0.270 3.695 3.960 0.008 0.000 0.218 156 G HA3 -0.270 3.695 3.960 0.008 0.000 0.218 156 G C 1.848 176.723 174.900 -0.042 0.000 1.154 156 G CA 0.830 45.884 45.100 -0.076 0.000 0.767 156 G HN 0.346 nan 8.290 nan 0.000 0.552 157 K N 0.196 120.605 120.400 0.015 0.000 2.057 157 K HA -0.063 4.261 4.320 0.008 0.000 0.206 157 K C 2.143 178.766 176.600 0.039 0.000 1.050 157 K CA 1.238 57.542 56.287 0.028 0.000 0.935 157 K CB -0.126 32.396 32.500 0.036 0.000 0.715 157 K HN 0.131 nan 8.250 nan 0.000 0.439 158 D N 1.101 121.524 120.400 0.039 0.000 2.144 158 D HA -0.129 4.516 4.640 0.008 0.000 0.199 158 D C 1.885 178.209 176.300 0.039 0.000 0.984 158 D CA 0.963 55.000 54.000 0.062 0.000 0.834 158 D CB -0.185 40.681 40.800 0.109 0.000 0.955 158 D HN 0.168 nan 8.370 nan 0.000 0.465 159 I N 0.638 121.154 120.570 -0.090 0.000 2.179 159 I HA -0.247 3.928 4.170 0.008 0.000 0.242 159 I C 2.380 178.490 176.117 -0.012 0.000 1.088 159 I CA 0.819 62.048 61.300 -0.119 0.000 1.357 159 I CB -0.155 37.681 38.000 -0.273 0.000 1.051 159 I HN -0.041 nan 8.210 nan 0.000 0.409 160 I N -0.037 120.537 120.570 0.008 0.000 2.208 160 I HA -0.358 3.817 4.170 0.008 0.000 0.245 160 I C 2.642 178.802 176.117 0.071 0.000 1.097 160 I CA 1.584 62.909 61.300 0.041 0.000 1.363 160 I CB -0.599 37.421 38.000 0.034 0.000 1.051 160 I HN 0.306 nan 8.210 nan 0.000 0.413 161 H N 0.912 119.985 119.070 0.005 0.000 2.352 161 H HA -0.232 4.328 4.556 0.007 0.000 0.299 161 H C 1.948 177.294 175.328 0.030 0.000 1.097 161 H CA 1.870 57.928 56.048 0.016 0.000 1.311 161 H CB -0.076 29.695 29.762 0.014 0.000 1.377 161 H HN 0.194 nan 8.280 nan 0.000 0.504 162 L N 0.141 121.392 121.223 0.048 0.000 2.046 162 L HA -0.106 4.238 4.340 0.008 0.000 0.208 162 L C 2.055 178.920 176.870 -0.007 0.000 1.077 162 L CA 1.478 56.319 54.840 0.003 0.000 0.747 162 L CB -0.681 41.403 42.059 0.042 0.000 0.896 162 L HN 0.409 nan 8.230 nan 0.000 0.432 163 L N -0.478 120.762 121.223 0.028 0.000 2.046 163 L HA -0.214 4.131 4.340 0.008 0.000 0.208 163 L C 2.374 179.312 176.870 0.114 0.000 1.077 163 L CA 1.238 56.123 54.840 0.074 0.000 0.747 163 L CB -1.016 41.107 42.059 0.106 0.000 0.896 163 L HN 0.350 nan 8.230 nan 0.000 0.432 164 N N 0.704 119.450 118.700 0.078 0.000 2.069 164 N HA -0.230 4.515 4.740 0.008 0.000 0.191 164 N C 1.705 177.282 175.510 0.113 0.000 1.031 164 N CA 1.879 54.998 53.050 0.114 0.000 0.852 164 N CB -0.388 38.061 38.487 -0.062 0.000 1.018 164 N HN 0.579 nan 8.380 nan 0.000 0.423 165 E N 0.142 120.306 120.200 -0.060 0.000 2.268 165 E HA -0.073 4.282 4.350 0.008 0.000 0.195 165 E C 1.062 177.666 176.600 0.006 0.000 0.995 165 E CA 0.697 57.063 56.400 -0.056 0.000 0.836 165 E CB -0.000 29.611 29.700 -0.148 0.000 0.763 165 E HN 0.117 nan 8.360 nan 0.000 0.491 166 R N 0.643 121.153 120.500 0.017 0.000 2.317 166 R HA 0.101 4.445 4.340 0.008 0.000 0.208 166 R C -0.073 176.223 176.300 -0.008 0.000 0.914 166 R CA 0.015 56.117 56.100 0.005 0.000 1.060 166 R CB 0.177 30.477 30.300 0.001 0.000 1.015 166 R HN 0.048 nan 8.270 nan 0.000 0.498 167 K N 0.109 120.513 120.400 0.006 0.000 3.150 167 K HA -0.117 4.208 4.320 0.008 0.000 0.267 167 K C -0.608 175.891 176.600 -0.168 0.000 1.028 167 K CA 0.389 56.531 56.287 -0.241 0.000 0.753 167 K CB -2.437 29.939 32.500 -0.206 0.000 1.288 167 K HN 0.002 nan 8.250 nan 0.000 0.473 168 V N 1.030 120.934 119.914 -0.017 0.000 2.581 168 V HA 0.464 4.588 4.120 0.008 0.000 0.303 168 V C 0.695 176.877 176.094 0.147 0.000 1.041 168 V CA -0.883 61.474 62.300 0.095 0.000 0.907 168 V CB 1.219 33.109 31.823 0.111 0.000 0.994 168 V HN 0.159 nan 8.190 nan 0.000 0.442 169 F N 1.831 121.954 119.950 0.288 0.000 2.518 169 F HA 0.246 4.779 4.527 0.009 0.000 0.359 169 F C 1.141 177.062 175.800 0.201 0.000 1.118 169 F CA 0.369 58.523 58.000 0.257 0.000 1.287 169 F CB 0.640 39.790 39.000 0.251 0.000 1.132 169 F HN 0.371 nan 8.300 nan 0.000 0.587 170 T N 2.836 117.620 114.554 0.384 0.000 2.744 170 T HA 0.134 4.488 4.350 0.008 0.000 0.291 170 T C -0.697 174.121 174.700 0.196 0.000 0.957 170 T CA -0.568 61.668 62.100 0.227 0.000 1.002 170 T CB 0.591 69.539 68.868 0.132 0.000 0.919 170 T HN 0.343 nan 8.240 nan 0.000 0.468 171 D N 2.700 123.199 120.400 0.164 0.000 2.317 171 D HA 0.211 4.856 4.640 0.008 0.000 0.234 171 D C 1.175 177.523 176.300 0.079 0.000 1.112 171 D CA -0.850 53.224 54.000 0.123 0.000 0.840 171 D CB 1.323 42.218 40.800 0.158 0.000 1.078 171 D HN 0.311 nan 8.370 nan 0.000 0.486 172 V N 1.297 121.234 119.914 0.038 0.000 3.541 172 V HA 0.183 4.307 4.120 0.008 0.000 0.267 172 V C 0.706 176.802 176.094 0.005 0.000 1.213 172 V CA -0.139 62.183 62.300 0.036 0.000 1.149 172 V CB -0.572 31.287 31.823 0.060 0.000 0.822 172 V HN 0.358 nan 8.190 nan 0.000 0.462 173 S N 1.637 117.296 115.700 -0.068 0.000 2.546 173 S HA 0.179 4.654 4.470 0.008 0.000 0.290 173 S C 0.798 175.314 174.600 -0.140 0.000 1.290 173 S CA 0.834 58.873 58.200 -0.270 0.000 1.069 173 S CB -0.469 62.423 63.200 -0.513 0.000 0.846 173 S HN 0.836 nan 8.310 nan 0.000 0.495 174 H N -1.527 117.394 119.070 -0.248 0.000 4.251 174 H HA -0.153 4.408 4.556 0.008 0.000 0.125 174 H C -0.056 175.198 175.328 -0.123 0.000 0.689 174 H CA 0.696 56.621 56.048 -0.205 0.000 1.244 174 H CB -1.288 28.390 29.762 -0.141 0.000 0.672 174 H HN 0.459 nan 8.280 nan 0.000 0.576 175 L N 3.092 124.328 121.223 0.022 0.000 2.461 175 L HA 0.084 4.429 4.340 0.008 0.000 0.272 175 L C 1.424 178.294 176.870 -0.001 0.000 1.197 175 L CA 0.648 55.510 54.840 0.037 0.000 0.836 175 L CB 0.635 42.734 42.059 0.066 0.000 1.105 175 L HN 0.277 nan 8.230 nan 0.000 0.477 176 S N 1.703 117.415 115.700 0.020 0.000 2.572 176 S HA 0.025 4.500 4.470 0.008 0.000 0.267 176 S C 1.165 175.789 174.600 0.040 0.000 1.361 176 S CA -0.792 57.417 58.200 0.015 0.000 1.009 176 S CB 1.020 64.243 63.200 0.038 0.000 0.888 176 S HN 0.357 nan 8.310 nan 0.000 0.553 177 V N 2.543 122.477 119.914 0.034 0.000 2.295 177 V HA -0.173 3.952 4.120 0.008 0.000 0.246 177 V C 2.729 178.979 176.094 0.260 0.000 1.049 177 V CA 2.189 64.541 62.300 0.086 0.000 1.024 177 V CB -1.013 30.866 31.823 0.094 0.000 0.648 177 V HN 0.895 nan 8.190 nan 0.000 0.447 178 K N 0.175 120.702 120.400 0.212 0.000 2.032 178 K HA -0.196 4.128 4.320 0.008 0.000 0.209 178 K C 2.301 179.028 176.600 0.212 0.000 1.048 178 K CA 1.660 58.086 56.287 0.232 0.000 0.927 178 K CB -0.469 32.113 32.500 0.136 0.000 0.712 178 K HN 0.483 nan 8.250 nan 0.000 0.441 179 A N 1.057 123.962 122.820 0.142 0.000 1.933 179 A HA -0.175 4.149 4.320 0.008 0.000 0.218 179 A C 1.975 179.605 177.584 0.076 0.000 1.175 179 A CA 1.137 53.233 52.037 0.098 0.000 0.628 179 A CB -0.703 18.341 19.000 0.073 0.000 0.814 179 A HN 0.389 nan 8.150 nan 0.000 0.444 180 F N -0.606 119.290 119.950 -0.090 0.000 2.065 180 F HA -0.258 4.274 4.527 0.009 0.000 0.298 180 F C 2.012 177.654 175.800 -0.263 0.000 1.112 180 F CA 2.160 60.010 58.000 -0.251 0.000 1.212 180 F CB -0.544 38.190 39.000 -0.443 0.000 0.975 180 F HN 0.392 nan 8.300 nan 0.000 0.476 181 W N 0.926 122.302 121.300 0.127 0.000 2.358 181 W HA -0.108 4.556 4.660 0.007 0.000 0.303 181 W C 2.486 178.939 176.519 -0.111 0.000 1.208 181 W CA 1.438 58.776 57.345 -0.011 0.000 1.274 181 W CB -0.569 28.967 29.460 0.127 0.000 1.138 181 W HN 0.066 nan 8.180 nan 0.000 0.515 182 E N -0.620 119.675 120.200 0.157 0.000 2.110 182 E HA -0.169 4.186 4.350 0.008 0.000 0.193 182 E C 1.962 178.553 176.600 -0.015 0.000 0.988 182 E CA 1.739 58.183 56.400 0.074 0.000 0.804 182 E CB -0.392 29.354 29.700 0.077 0.000 0.745 182 E HN 0.183 nan 8.360 nan 0.000 0.458 183 T N 1.192 115.688 114.554 -0.097 0.000 2.821 183 T HA -0.099 4.255 4.350 0.008 0.000 0.267 183 T C 1.720 176.296 174.700 -0.207 0.000 1.046 183 T CA 0.551 62.566 62.100 -0.141 0.000 1.139 183 T CB -0.098 68.670 68.868 -0.166 0.000 0.871 183 T HN -0.012 nan 8.240 nan 0.000 0.454 184 L N 1.287 122.284 121.223 -0.378 0.000 2.127 184 L HA -0.037 4.308 4.340 0.008 0.000 0.211 184 L C 2.425 179.227 176.870 -0.114 0.000 1.089 184 L CA 1.536 56.110 54.840 -0.442 0.000 0.757 184 L CB -0.540 41.045 42.059 -0.790 0.000 0.899 184 L HN 0.139 nan 8.230 nan 0.000 0.434 185 E N -0.973 119.213 120.200 -0.023 0.000 2.285 185 E HA -0.090 4.265 4.350 0.008 0.000 0.194 185 E C 2.035 178.654 176.600 0.033 0.000 0.997 185 E CA 0.560 56.997 56.400 0.063 0.000 0.845 185 E CB 0.079 29.822 29.700 0.071 0.000 0.782 185 E HN 0.569 nan 8.360 nan 0.000 0.491 186 Q N -0.314 119.488 119.800 0.002 0.000 2.324 186 Q HA 0.220 4.565 4.340 0.008 0.000 0.207 186 Q C 0.695 176.689 176.000 -0.010 0.000 0.928 186 Q CA 0.267 56.074 55.803 0.007 0.000 0.890 186 Q CB 0.374 29.119 28.738 0.013 0.000 1.001 186 Q HN 0.037 nan 8.270 nan 0.000 0.517 187 A N 1.336 124.137 122.820 -0.032 0.000 2.331 187 A HA 0.155 4.479 4.320 0.008 0.000 0.283 187 A C 0.854 178.372 177.584 -0.110 0.000 1.142 187 A CA -0.207 51.803 52.037 -0.045 0.000 0.812 187 A CB 0.842 19.830 19.000 -0.020 0.000 1.074 187 A HN 0.221 nan 8.150 nan 0.000 0.497 188 E N 1.203 121.252 120.200 -0.251 0.000 2.140 188 E HA 0.053 4.407 4.350 0.008 0.000 0.191 188 E C -0.863 175.321 176.600 -0.694 0.000 0.973 188 E CA 0.648 56.697 56.400 -0.586 0.000 0.829 188 E CB 0.082 29.188 29.700 -0.990 0.000 0.781 188 E HN 0.641 nan 8.360 nan 0.000 0.466 189 F N 1.086 121.041 119.950 0.009 0.000 2.434 189 F HA 0.347 4.878 4.527 0.007 0.000 0.367 189 F C -0.631 175.295 175.800 0.210 0.000 1.093 189 F CA -0.840 57.168 58.000 0.014 0.000 1.085 189 F CB 1.463 40.323 39.000 -0.232 0.000 1.322 189 F HN -0.284 nan 8.300 nan 0.000 0.452 190 V N 4.946 125.063 119.914 0.337 0.000 2.472 190 V HA 0.530 4.655 4.120 0.008 0.000 0.290 190 V C -0.136 176.102 176.094 0.240 0.000 1.037 190 V CA -0.815 61.624 62.300 0.232 0.000 0.908 190 V CB 2.171 34.019 31.823 0.041 0.000 0.985 190 V HN 0.697 nan 8.190 nan 0.000 0.454 191 I N 2.720 123.372 120.570 0.137 0.000 2.894 191 I HA 0.797 4.972 4.170 0.008 0.000 0.302 191 I C -0.612 175.511 176.117 0.011 0.000 1.188 191 I CA -0.837 60.457 61.300 -0.010 0.000 1.014 191 I CB 2.181 39.997 38.000 -0.306 0.000 1.242 191 I HN 0.658 nan 8.210 nan 0.000 0.430 192 A N 3.675 126.506 122.820 0.018 0.000 2.316 192 A HA 0.432 4.756 4.320 0.008 0.000 0.324 192 A C 0.586 178.182 177.584 0.020 0.000 1.375 192 A CA -0.028 52.006 52.037 -0.005 0.000 0.882 192 A CB 0.532 19.515 19.000 -0.029 0.000 1.152 192 A HN 0.818 nan 8.150 nan 0.000 0.512 193 S N 1.349 117.059 115.700 0.016 0.000 2.489 193 S HA -0.032 4.443 4.470 0.008 0.000 0.228 193 S C 0.646 175.329 174.600 0.138 0.000 0.995 193 S CA 1.119 59.338 58.200 0.031 0.000 0.934 193 S CB -0.317 62.951 63.200 0.113 0.000 0.771 193 S HN 1.063 nan 8.310 nan 0.000 0.522 194 H N -1.082 117.886 119.070 -0.171 0.000 2.888 194 H HA 0.646 5.206 4.556 0.007 0.000 0.280 194 H C -1.618 173.588 175.328 -0.203 0.000 1.431 194 H CA -0.746 55.181 56.048 -0.201 0.000 1.573 194 H CB -0.354 29.224 29.762 -0.308 0.000 1.924 194 H HN 0.067 nan 8.280 nan 0.000 0.645 195 S N 2.497 118.091 115.700 -0.177 0.000 2.536 195 S HA 0.467 4.942 4.470 0.008 0.000 0.271 195 S C -0.388 174.113 174.600 -0.164 0.000 1.134 195 S CA -0.760 57.291 58.200 -0.249 0.000 0.897 195 S CB 2.238 65.274 63.200 -0.272 0.000 1.094 195 S HN 0.563 nan 8.310 nan 0.000 0.473 196 N N 0.834 119.418 118.700 -0.192 0.000 2.813 196 N HA 0.737 5.481 4.740 0.008 0.000 0.320 196 N C -0.692 174.810 175.510 -0.014 0.000 1.315 196 N CA -0.717 52.239 53.050 -0.158 0.000 0.871 196 N CB 0.833 39.058 38.487 -0.437 0.000 1.241 196 N HN 0.727 nan 8.380 nan 0.000 0.602 197 A N 0.345 123.326 122.820 0.267 0.000 2.252 197 A HA 0.223 4.547 4.320 0.008 0.000 0.309 197 A C 1.114 178.727 177.584 0.049 0.000 1.285 197 A CA -0.367 51.764 52.037 0.156 0.000 0.900 197 A CB 0.202 19.304 19.000 0.170 0.000 1.157 197 A HN 0.682 nan 8.150 nan 0.000 0.536 198 K N 2.438 122.812 120.400 -0.042 0.000 2.209 198 K HA -0.127 4.197 4.320 0.008 0.000 0.204 198 K C 1.870 178.407 176.600 -0.106 0.000 1.048 198 K CA 1.393 57.639 56.287 -0.070 0.000 0.940 198 K CB -0.074 32.367 32.500 -0.098 0.000 0.729 198 K HN 0.807 nan 8.250 nan 0.000 0.451 199 A N 0.631 123.342 122.820 -0.182 0.000 1.972 199 A HA -0.131 4.193 4.320 0.008 0.000 0.219 199 A C 1.786 179.184 177.584 -0.309 0.000 1.169 199 A CA 1.311 53.189 52.037 -0.264 0.000 0.635 199 A CB -0.267 18.479 19.000 -0.423 0.000 0.810 199 A HN 0.238 nan 8.150 nan 0.000 0.446 200 I N -1.935 118.415 120.570 -0.367 0.000 2.494 200 I HA 0.081 4.255 4.170 0.008 0.000 0.250 200 I C 1.007 177.028 176.117 -0.159 0.000 1.112 200 I CA 0.280 61.357 61.300 -0.372 0.000 1.438 200 I CB -0.285 37.258 38.000 -0.763 0.000 1.111 200 I HN 0.344 nan 8.210 nan 0.000 0.431 201 C N -0.025 119.276 119.300 0.000 0.000 2.381 201 C HA 0.444 4.908 4.460 0.008 0.000 0.328 201 C C 1.400 176.414 174.990 0.040 0.000 1.190 201 C CA -0.526 58.537 59.018 0.074 0.000 1.369 201 C CB 0.343 28.201 27.740 0.197 0.000 2.029 201 C HN 0.290 nan 8.230 nan 0.000 0.448 202 S N 3.047 118.751 115.700 0.007 0.000 2.660 202 S HA -0.014 4.461 4.470 0.008 0.000 0.223 202 S C 0.729 175.308 174.600 -0.035 0.000 0.963 202 S CA 0.119 58.301 58.200 -0.029 0.000 0.932 202 S CB -0.729 62.444 63.200 -0.045 0.000 0.775 202 S HN 0.877 nan 8.310 nan 0.000 0.531 203 H N 3.447 122.473 119.070 -0.074 0.000 3.001 203 H HA 0.017 4.576 4.556 0.006 0.000 0.334 203 H C -1.770 173.437 175.328 -0.202 0.000 1.034 203 H CA -0.953 55.032 56.048 -0.106 0.000 1.420 203 H CB 1.074 30.805 29.762 -0.052 0.000 1.405 203 H HN 0.055 nan 8.280 nan 0.000 0.593 204 P HA -0.096 nan 4.420 nan 0.000 0.225 204 P C 1.344 178.516 177.300 -0.213 0.000 1.148 204 P CA 0.652 63.599 63.100 -0.254 0.000 0.779 204 P CB 0.271 31.797 31.700 -0.290 0.000 0.780 205 R N -0.606 119.820 120.500 -0.123 0.000 2.237 205 R HA 0.060 4.404 4.340 0.008 0.000 0.219 205 R C 0.701 176.676 176.300 -0.541 0.000 1.080 205 R CA 0.491 56.296 56.100 -0.492 0.000 0.995 205 R CB -0.489 29.131 30.300 -1.133 0.000 0.875 205 R HN 0.298 nan 8.270 nan 0.000 0.462 206 N N 0.292 118.760 118.700 -0.387 0.000 2.413 206 N HA 0.225 4.969 4.740 0.008 0.000 0.266 206 N C -0.280 175.064 175.510 -0.276 0.000 1.238 206 N CA -0.286 52.577 53.050 -0.310 0.000 0.972 206 N CB 0.813 39.188 38.487 -0.185 0.000 1.210 206 N HN -0.080 nan 8.380 nan 0.000 0.547 207 L N 1.146 122.228 121.223 -0.235 0.000 2.296 207 L HA 0.262 4.606 4.340 0.008 0.000 0.286 207 L C 0.224 176.989 176.870 -0.175 0.000 1.023 207 L CA -1.067 53.606 54.840 -0.278 0.000 0.812 207 L CB 1.094 42.999 42.059 -0.257 0.000 1.223 207 L HN 0.600 nan 8.230 nan 0.000 0.421 208 D N 0.618 120.909 120.400 -0.182 0.000 2.384 208 D HA -0.009 4.635 4.640 0.008 0.000 0.244 208 D C 0.472 176.768 176.300 -0.006 0.000 1.251 208 D CA -0.380 53.577 54.000 -0.072 0.000 0.961 208 D CB 0.781 41.553 40.800 -0.047 0.000 1.116 208 D HN 0.366 nan 8.370 nan 0.000 0.484 209 D N -0.586 119.850 120.400 0.061 0.000 2.123 209 D HA -0.147 4.498 4.640 0.008 0.000 0.196 209 D C 1.691 178.052 176.300 0.101 0.000 0.992 209 D CA 1.115 55.177 54.000 0.103 0.000 0.833 209 D CB 0.018 40.891 40.800 0.122 0.000 0.954 209 D HN 0.424 nan 8.370 nan 0.000 0.455 210 E N 0.594 120.871 120.200 0.129 0.000 2.072 210 E HA -0.142 4.213 4.350 0.008 0.000 0.191 210 E C 2.166 178.964 176.600 0.331 0.000 0.985 210 E CA 0.676 57.215 56.400 0.231 0.000 0.801 210 E CB -0.300 29.552 29.700 0.252 0.000 0.750 210 E HN 0.510 nan 8.360 nan 0.000 0.452 211 Q N 0.135 120.024 119.800 0.149 0.000 2.084 211 Q HA -0.085 4.259 4.340 0.008 0.000 0.202 211 Q C 2.415 178.409 176.000 -0.010 0.000 0.978 211 Q CA 1.038 56.740 55.803 -0.169 0.000 0.844 211 Q CB -0.154 28.129 28.738 -0.758 0.000 0.898 211 Q HN 0.292 nan 8.270 nan 0.000 0.426 212 I N 0.763 121.333 120.570 -0.000 0.000 2.226 212 I HA -0.291 3.884 4.170 0.008 0.000 0.245 212 I C 2.141 178.304 176.117 0.077 0.000 1.100 212 I CA 1.246 62.565 61.300 0.031 0.000 1.374 212 I CB -0.177 37.844 38.000 0.034 0.000 1.057 212 I HN 0.138 nan 8.210 nan 0.000 0.413 213 K N 0.863 121.326 120.400 0.105 0.000 2.057 213 K HA -0.150 4.175 4.320 0.008 0.000 0.207 213 K C 2.251 178.956 176.600 0.175 0.000 1.049 213 K CA 1.555 57.915 56.287 0.122 0.000 0.931 213 K CB -0.294 32.281 32.500 0.125 0.000 0.714 213 K HN 0.310 nan 8.250 nan 0.000 0.440 214 A N 1.251 124.217 122.820 0.243 0.000 1.930 214 A HA -0.143 4.181 4.320 0.008 0.000 0.217 214 A C 2.123 179.836 177.584 0.216 0.000 1.175 214 A CA 1.258 53.477 52.037 0.304 0.000 0.627 214 A CB -0.338 18.908 19.000 0.410 0.000 0.815 214 A HN 0.130 nan 8.150 nan 0.000 0.443 215 M N -0.505 119.171 119.600 0.127 0.000 2.086 215 M HA -0.106 4.379 4.480 0.008 0.000 0.261 215 M C 2.189 178.557 176.300 0.113 0.000 1.067 215 M CA 1.473 56.819 55.300 0.078 0.000 1.116 215 M CB -1.111 31.526 32.600 0.061 0.000 1.348 215 M HN 0.430 nan 8.290 nan 0.000 0.407 216 I N 0.038 120.670 120.570 0.104 0.000 2.226 216 I HA -0.285 3.890 4.170 0.008 0.000 0.245 216 I C 2.182 178.371 176.117 0.119 0.000 1.100 216 I CA 1.295 62.650 61.300 0.092 0.000 1.374 216 I CB -0.433 37.609 38.000 0.071 0.000 1.057 216 I HN 0.360 nan 8.210 nan 0.000 0.413 217 E N -0.152 120.140 120.200 0.154 0.000 2.160 217 E HA -0.224 4.130 4.350 0.008 0.000 0.195 217 E C 1.519 178.168 176.600 0.080 0.000 0.991 217 E CA 1.020 57.496 56.400 0.128 0.000 0.810 217 E CB -0.143 29.659 29.700 0.170 0.000 0.742 217 E HN 0.627 nan 8.360 nan 0.000 0.466 218 H N 0.054 119.148 119.070 0.041 0.000 2.524 218 H HA 0.028 4.588 4.556 0.007 0.000 0.280 218 H C -0.266 175.088 175.328 0.043 0.000 1.018 218 H CA -0.020 56.041 56.048 0.022 0.000 1.165 218 H CB 0.399 30.156 29.762 -0.008 0.000 1.411 218 H HN 0.084 nan 8.280 nan 0.000 0.569 219 D N 0.504 120.997 120.400 0.154 0.000 2.772 219 D HA -0.141 4.504 4.640 0.008 0.000 0.233 219 D C 0.301 176.712 176.300 0.185 0.000 1.143 219 D CA 0.758 54.872 54.000 0.190 0.000 0.700 219 D CB -1.142 39.766 40.800 0.180 0.000 1.076 219 D HN 0.507 nan 8.370 nan 0.000 0.430 220 A N -0.158 122.716 122.820 0.090 0.000 2.264 220 A HA 0.686 5.011 4.320 0.008 0.000 0.304 220 A C 0.639 178.138 177.584 -0.141 0.000 1.100 220 A CA -0.440 51.615 52.037 0.031 0.000 0.839 220 A CB 0.866 19.891 19.000 0.042 0.000 1.121 220 A HN 0.111 nan 8.150 nan 0.000 0.496 221 M N 1.145 120.661 119.600 -0.140 0.000 2.264 221 M HA 0.426 4.911 4.480 0.008 0.000 0.352 221 M C -0.811 175.465 176.300 -0.040 0.000 1.173 221 M CA -0.020 55.176 55.300 -0.173 0.000 1.075 221 M CB 0.729 33.297 32.600 -0.053 0.000 1.621 221 M HN 0.488 nan 8.290 nan 0.000 0.457 222 I N 3.358 123.859 120.570 -0.115 0.000 2.362 222 I HA 0.265 4.439 4.170 0.008 0.000 0.289 222 I C -0.161 175.859 176.117 -0.162 0.000 0.994 222 I CA -0.486 60.775 61.300 -0.066 0.000 1.158 222 I CB 1.039 38.995 38.000 -0.072 0.000 1.315 222 I HN 0.471 nan 8.210 nan 0.000 0.451 223 H N 6.005 125.031 119.070 -0.073 0.000 2.581 223 H HA 0.299 4.860 4.556 0.008 0.000 0.308 223 H C -0.331 174.963 175.328 -0.056 0.000 1.040 223 H CA -0.651 55.363 56.048 -0.057 0.000 1.231 223 H CB 1.979 31.717 29.762 -0.039 0.000 1.396 223 H HN 0.430 nan 8.280 nan 0.000 0.467 224 V N 2.239 122.176 119.914 0.039 0.000 2.811 224 V HA 0.229 4.354 4.120 0.008 0.000 0.302 224 V C 0.524 176.548 176.094 -0.117 0.000 1.063 224 V CA -0.538 61.772 62.300 0.017 0.000 1.088 224 V CB 1.326 33.216 31.823 0.113 0.000 0.982 224 V HN 0.379 nan 8.190 nan 0.000 0.485 225 V N 5.449 125.274 119.914 -0.148 0.000 2.555 225 V HA 0.573 4.698 4.120 0.008 0.000 0.302 225 V C -0.403 175.617 176.094 -0.123 0.000 1.038 225 V CA -0.623 61.521 62.300 -0.260 0.000 0.887 225 V CB 1.629 33.431 31.823 -0.035 0.000 0.991 225 V HN 0.769 nan 8.190 nan 0.000 0.434 226 F N 7.262 127.062 119.950 -0.249 0.000 2.894 226 F HA 0.410 4.943 4.527 0.010 0.000 0.310 226 F C -0.301 175.376 175.800 -0.205 0.000 1.204 226 F CA -1.059 56.749 58.000 -0.320 0.000 1.290 226 F CB -0.654 38.014 39.000 -0.554 0.000 1.317 226 F HN 0.486 nan 8.300 nan 0.000 0.545 227 Y N 2.475 122.659 120.300 -0.194 0.000 2.328 227 Y HA 0.466 5.022 4.550 0.011 0.000 0.333 227 Y C -2.042 173.671 175.900 -0.312 0.000 0.958 227 Y CA -3.984 53.907 58.100 -0.348 0.000 1.167 227 Y CB 1.876 39.957 38.460 -0.632 0.000 1.151 227 Y HN -0.051 nan 8.280 nan 0.000 0.470 228 P HA -0.198 nan 4.420 nan 0.000 0.218 228 P C 1.700 178.715 177.300 -0.474 0.000 1.148 228 P CA 1.120 64.029 63.100 -0.319 0.000 0.822 228 P CB 0.353 31.919 31.700 -0.223 0.000 0.784 229 L N -1.396 119.240 121.223 -0.978 0.000 2.187 229 L HA -0.073 4.271 4.340 0.008 0.000 0.213 229 L C 1.640 178.287 176.870 -0.371 0.000 1.100 229 L CA 1.760 56.115 54.840 -0.808 0.000 0.765 229 L CB -1.169 40.115 42.059 -1.291 0.000 0.904 229 L HN -0.038 nan 8.230 nan 0.000 0.437 230 F N -2.443 117.193 119.950 -0.523 0.000 2.664 230 F HA 0.114 4.644 4.527 0.005 0.000 0.303 230 F C 1.552 177.213 175.800 -0.232 0.000 1.092 230 F CA -0.012 57.790 58.000 -0.331 0.000 1.305 230 F CB -0.028 38.790 39.000 -0.303 0.000 1.054 230 F HN -0.019 nan 8.300 nan 0.000 0.565 231 T N -1.546 112.985 114.554 -0.038 0.000 3.038 231 T HA 0.045 4.400 4.350 0.008 0.000 0.244 231 T C 0.820 175.627 174.700 0.179 0.000 1.016 231 T CA 0.755 62.865 62.100 0.016 0.000 1.098 231 T CB 0.319 69.157 68.868 -0.050 0.000 0.954 231 T HN 0.165 nan 8.240 nan 0.000 0.469 232 T N -0.238 114.345 114.554 0.050 0.000 2.906 232 T HA 0.441 4.796 4.350 0.008 0.000 0.295 232 T C 0.413 175.120 174.700 0.013 0.000 1.061 232 T CA -0.886 61.236 62.100 0.037 0.000 1.000 232 T CB 1.691 70.562 68.868 0.005 0.000 1.103 232 T HN -0.243 nan 8.240 nan 0.000 0.486 233 N N 1.702 120.408 118.700 0.010 0.000 2.244 233 N HA -0.121 4.623 4.740 0.008 0.000 0.183 233 N C 1.595 177.101 175.510 -0.006 0.000 1.016 233 N CA 1.689 54.742 53.050 0.005 0.000 0.866 233 N CB -0.442 38.041 38.487 -0.006 0.000 0.980 233 N HN 0.871 nan 8.380 nan 0.000 0.430 234 N N -0.412 118.279 118.700 -0.015 0.000 2.409 234 N HA 0.015 4.759 4.740 0.008 0.000 0.179 234 N C 1.174 176.663 175.510 -0.034 0.000 1.032 234 N CA 1.369 54.407 53.050 -0.020 0.000 0.898 234 N CB -0.214 38.262 38.487 -0.018 0.000 0.971 234 N HN 0.177 nan 8.380 nan 0.000 0.441 235 G N -1.601 107.167 108.800 -0.052 0.000 2.179 235 G HA2 -0.201 3.764 3.960 0.008 0.000 0.220 235 G HA3 -0.201 3.764 3.960 0.008 0.000 0.220 235 G C -0.511 174.329 174.900 -0.100 0.000 0.990 235 G CA 0.144 45.186 45.100 -0.097 0.000 0.646 235 G HN 0.308 nan 8.290 nan 0.000 0.517 236 V N 0.870 120.747 119.914 -0.063 0.000 2.459 236 V HA 0.892 5.017 4.120 0.008 0.000 0.295 236 V C 0.387 176.454 176.094 -0.045 0.000 1.029 236 V CA 0.088 62.357 62.300 -0.051 0.000 0.874 236 V CB 1.480 33.285 31.823 -0.032 0.000 0.985 236 V HN 1.456 nan 8.190 nan 0.000 0.438 237 A N 3.765 126.557 122.820 -0.048 0.000 2.549 237 A HA 0.862 5.186 4.320 0.008 0.000 0.297 237 A C -1.287 176.269 177.584 -0.048 0.000 1.061 237 A CA -0.647 51.364 52.037 -0.043 0.000 0.690 237 A CB 1.912 20.880 19.000 -0.053 0.000 1.287 237 A HN 0.858 nan 8.150 nan 0.000 0.402 238 D N -0.576 119.799 120.400 -0.042 0.000 2.654 238 D HA 0.511 5.155 4.640 0.008 0.000 0.255 238 D C 1.155 177.408 176.300 -0.078 0.000 1.101 238 D CA 0.359 54.324 54.000 -0.059 0.000 1.116 238 D CB 0.040 40.822 40.800 -0.030 0.000 1.348 238 D HN 0.457 nan 8.370 nan 0.000 0.609 239 T N -2.638 111.861 114.554 -0.091 0.000 2.833 239 T HA -0.148 4.207 4.350 0.008 0.000 0.269 239 T C 1.273 176.006 174.700 0.057 0.000 1.054 239 T CA 0.916 62.961 62.100 -0.091 0.000 1.135 239 T CB -0.349 68.521 68.868 0.003 0.000 0.869 239 T HN 0.364 nan 8.240 nan 0.000 0.466 240 E N 1.671 121.908 120.200 0.061 0.000 2.118 240 E HA -0.148 4.206 4.350 0.008 0.000 0.195 240 E C 2.019 178.647 176.600 0.047 0.000 0.992 240 E CA 1.269 57.707 56.400 0.064 0.000 0.804 240 E CB -0.377 29.368 29.700 0.074 0.000 0.741 240 E HN 0.644 nan 8.360 nan 0.000 0.458 241 D N 0.376 120.800 120.400 0.040 0.000 2.117 241 D HA -0.108 4.537 4.640 0.008 0.000 0.197 241 D C 2.153 178.540 176.300 0.145 0.000 0.987 241 D CA 0.713 54.750 54.000 0.062 0.000 0.829 241 D CB -0.105 40.722 40.800 0.044 0.000 0.961 241 D HN 0.040 nan 8.370 nan 0.000 0.460 242 V N 1.677 121.654 119.914 0.104 0.000 2.343 242 V HA -0.221 3.903 4.120 0.008 0.000 0.247 242 V C 2.552 178.785 176.094 0.232 0.000 1.051 242 V CA 1.105 63.498 62.300 0.156 0.000 1.036 242 V CB -0.390 31.414 31.823 -0.030 0.000 0.654 242 V HN 0.186 nan 8.190 nan 0.000 0.451 243 I N -0.378 120.297 120.570 0.175 0.000 2.361 243 I HA -0.236 3.938 4.170 0.008 0.000 0.251 243 I C 2.662 178.824 176.117 0.076 0.000 1.133 243 I CA 1.356 62.722 61.300 0.110 0.000 1.413 243 I CB -0.454 37.507 38.000 -0.066 0.000 1.073 243 I HN 0.247 nan 8.210 nan 0.000 0.424 244 R N -0.233 120.301 120.500 0.056 0.000 2.159 244 R HA -0.156 4.189 4.340 0.008 0.000 0.237 244 R C 2.172 178.451 176.300 -0.036 0.000 1.131 244 R CA 1.025 57.124 56.100 -0.003 0.000 0.982 244 R CB -0.438 29.824 30.300 -0.064 0.000 0.868 244 R HN 0.545 nan 8.270 nan 0.000 0.453 245 H N 0.248 119.347 119.070 0.047 0.000 2.363 245 H HA -0.007 4.553 4.556 0.008 0.000 0.301 245 H C 2.250 177.605 175.328 0.044 0.000 1.074 245 H CA 1.225 57.303 56.048 0.050 0.000 1.354 245 H CB 0.048 29.830 29.762 0.033 0.000 1.397 245 H HN 0.161 nan 8.280 nan 0.000 0.516 246 I N 1.116 121.757 120.570 0.118 0.000 2.163 246 I HA -0.268 3.907 4.170 0.008 0.000 0.243 246 I C 2.087 178.224 176.117 0.034 0.000 1.085 246 I CA 1.201 62.457 61.300 -0.073 0.000 1.347 246 I CB -0.190 37.646 38.000 -0.273 0.000 1.044 246 I HN 0.100 nan 8.210 nan 0.000 0.408 247 D N -0.147 120.345 120.400 0.154 0.000 2.116 247 D HA -0.275 4.370 4.640 0.008 0.000 0.193 247 D C 2.035 178.419 176.300 0.140 0.000 0.998 247 D CA 1.754 55.879 54.000 0.208 0.000 0.836 247 D CB -0.528 40.362 40.800 0.151 0.000 0.951 247 D HN 0.433 nan 8.370 nan 0.000 0.449 248 H N 0.144 119.228 119.070 0.023 0.000 2.353 248 H HA 0.004 4.565 4.556 0.007 0.000 0.300 248 H C 2.152 177.491 175.328 0.018 0.000 1.090 248 H CA 1.260 57.309 56.048 0.002 0.000 1.327 248 H CB -0.276 29.457 29.762 -0.048 0.000 1.383 248 H HN 0.091 nan 8.280 nan 0.000 0.508 249 I N -0.826 119.778 120.570 0.057 0.000 2.286 249 I HA -0.319 3.855 4.170 0.008 0.000 0.248 249 I C 2.372 178.480 176.117 -0.016 0.000 1.115 249 I CA 0.858 62.158 61.300 -0.001 0.000 1.392 249 I CB -0.344 37.660 38.000 0.007 0.000 1.065 249 I HN 0.403 nan 8.210 nan 0.000 0.418 250 C N 0.752 120.071 119.300 0.032 0.000 2.425 250 C HA -0.130 4.334 4.460 0.008 0.000 0.277 250 C C 2.637 177.651 174.990 0.039 0.000 1.280 250 C CA 0.803 59.873 59.018 0.087 0.000 1.744 250 C CB -1.035 26.836 27.740 0.219 0.000 1.989 250 C HN 0.494 nan 8.230 nan 0.000 0.491 251 E N 0.508 120.698 120.200 -0.017 0.000 2.204 251 E HA -0.112 4.243 4.350 0.008 0.000 0.195 251 E C 1.604 178.145 176.600 -0.099 0.000 0.990 251 E CA 0.836 57.199 56.400 -0.062 0.000 0.821 251 E CB -0.114 29.525 29.700 -0.102 0.000 0.750 251 E HN 0.650 nan 8.360 nan 0.000 0.477 252 L N -0.577 120.564 121.223 -0.137 0.000 2.591 252 L HA 0.153 4.497 4.340 0.008 0.000 0.228 252 L C 1.178 178.033 176.870 -0.025 0.000 1.133 252 L CA 0.329 55.111 54.840 -0.097 0.000 0.880 252 L CB 0.158 42.148 42.059 -0.115 0.000 1.033 252 L HN 0.290 nan 8.230 nan 0.000 0.450 253 G N -0.257 108.540 108.800 -0.005 0.000 2.134 253 G HA2 -0.205 3.760 3.960 0.008 0.000 0.209 253 G HA3 -0.205 3.760 3.960 0.008 0.000 0.209 253 G C 0.640 175.562 174.900 0.036 0.000 0.993 253 G CA -0.135 44.978 45.100 0.023 0.000 0.669 253 G HN 0.442 nan 8.290 nan 0.000 0.519 254 G N -0.166 108.654 108.800 0.033 0.000 3.605 254 G HA2 0.453 4.418 3.960 0.008 0.000 0.277 254 G HA3 0.453 4.418 3.960 0.008 0.000 0.277 254 G C 1.390 176.327 174.900 0.061 0.000 1.093 254 G CA 0.684 45.804 45.100 0.034 0.000 0.821 254 G HN 0.799 nan 8.290 nan 0.000 0.532 255 L N 0.480 121.762 121.223 0.099 0.000 2.051 255 L HA -0.065 4.280 4.340 0.008 0.000 0.214 255 L C 2.236 179.193 176.870 0.144 0.000 1.076 255 L CA 1.927 56.865 54.840 0.164 0.000 0.758 255 L CB -0.049 42.093 42.059 0.139 0.000 0.890 255 L HN 0.143 nan 8.230 nan 0.000 0.433 256 K N -0.753 119.702 120.400 0.092 0.000 2.444 256 K HA 0.101 4.426 4.320 0.008 0.000 0.193 256 K C 0.382 177.037 176.600 0.090 0.000 1.024 256 K CA 0.534 56.877 56.287 0.095 0.000 1.077 256 K CB -0.069 32.496 32.500 0.107 0.000 0.833 256 K HN 0.431 nan 8.250 nan 0.000 0.517 257 N N 0.407 119.116 118.700 0.016 0.000 2.235 257 N HA 0.203 4.947 4.740 0.008 0.000 0.231 257 N C -0.796 174.615 175.510 -0.166 0.000 1.177 257 N CA -0.072 52.906 53.050 -0.120 0.000 0.874 257 N CB 0.771 39.207 38.487 -0.086 0.000 1.097 257 N HN -0.004 nan 8.380 nan 0.000 0.518 258 I N 0.292 120.792 120.570 -0.117 0.000 2.404 258 I HA 0.602 4.776 4.170 0.008 0.000 0.293 258 I C 0.664 176.570 176.117 -0.353 0.000 0.992 258 I CA -0.736 60.423 61.300 -0.235 0.000 1.149 258 I CB 1.755 39.592 38.000 -0.272 0.000 1.315 258 I HN 0.021 nan 8.210 nan 0.000 0.446 259 G N 4.616 113.019 108.800 -0.661 0.000 3.086 259 G HA2 0.711 4.675 3.960 0.008 0.000 0.282 259 G HA3 0.711 4.675 3.960 0.008 0.000 0.282 259 G C -1.570 172.975 174.900 -0.591 0.000 1.343 259 G CA -0.412 44.202 45.100 -0.809 0.000 0.895 259 G HN 0.224 nan 8.290 nan 0.000 0.557 260 F N -0.079 119.950 119.950 0.131 0.000 2.458 260 F HA 0.673 5.203 4.527 0.006 0.000 0.336 260 F C 0.706 176.606 175.800 0.167 0.000 1.114 260 F CA -1.396 56.714 58.000 0.183 0.000 0.987 260 F CB 2.465 41.692 39.000 0.379 0.000 1.130 260 F HN 0.565 nan 8.300 nan 0.000 0.458 261 G N 0.515 109.374 108.800 0.098 0.000 4.040 261 G HA2 0.323 4.287 3.960 0.008 0.000 0.328 261 G HA3 0.323 4.287 3.960 0.008 0.000 0.328 261 G C 0.647 175.330 174.900 -0.362 0.000 1.503 261 G CA -0.076 44.995 45.100 -0.048 0.000 0.909 261 G HN 0.707 nan 8.290 nan 0.000 0.495 262 S N 1.089 116.425 115.700 -0.606 0.000 2.380 262 S HA -0.198 4.276 4.470 0.008 0.000 0.229 262 S C 1.341 175.508 174.600 -0.721 0.000 1.043 262 S CA 1.534 59.032 58.200 -1.170 0.000 1.038 262 S CB -0.138 62.442 63.200 -1.033 0.000 0.872 262 S HN 0.641 nan 8.310 nan 0.000 0.456 263 D N -0.975 119.209 120.400 -0.360 0.000 3.068 263 D HA -0.140 4.504 4.640 0.008 0.000 0.218 263 D C -0.921 175.282 176.300 -0.162 0.000 1.145 263 D CA 0.366 54.246 54.000 -0.200 0.000 0.896 263 D CB -2.172 38.502 40.800 -0.211 0.000 1.105 263 D HN 0.391 nan 8.370 nan 0.000 0.423 264 F N 1.056 120.974 119.950 -0.054 0.000 2.629 264 F HA 0.111 4.642 4.527 0.007 0.000 0.369 264 F C 1.922 177.713 175.800 -0.015 0.000 1.125 264 F CA 0.769 58.776 58.000 0.010 0.000 1.330 264 F CB 0.294 39.324 39.000 0.051 0.000 1.071 264 F HN -0.003 nan 8.300 nan 0.000 0.595 265 D N 0.997 121.553 120.400 0.260 0.000 2.946 265 D HA -0.172 4.472 4.640 0.008 0.000 0.202 265 D C 1.271 177.601 176.300 0.051 0.000 1.068 265 D CA 1.369 55.455 54.000 0.144 0.000 1.011 265 D CB -1.269 39.620 40.800 0.148 0.000 1.105 265 D HN 0.805 nan 8.370 nan 0.000 0.425 266 G N 0.338 109.105 108.800 -0.054 0.000 3.453 266 G HA2 0.445 4.410 3.960 0.008 0.000 0.263 266 G HA3 0.445 4.410 3.960 0.008 0.000 0.263 266 G C 0.705 175.414 174.900 -0.317 0.000 1.060 266 G CA 0.094 45.082 45.100 -0.186 0.000 0.793 266 G HN 0.449 nan 8.290 nan 0.000 0.532 267 I N -3.163 117.216 120.570 -0.319 0.000 2.582 267 I HA 0.543 4.717 4.170 0.008 0.000 0.292 267 I C -2.375 173.544 176.117 -0.330 0.000 1.066 267 I CA -2.800 58.183 61.300 -0.528 0.000 1.053 267 I CB 2.634 40.229 38.000 -0.676 0.000 1.241 267 I HN -0.224 nan 8.210 nan 0.000 0.421 268 P HA 0.196 nan 4.420 nan 0.000 0.230 268 P C -0.526 176.727 177.300 -0.078 0.000 1.168 268 P CA 0.893 63.948 63.100 -0.074 0.000 0.793 268 P CB 0.246 31.951 31.700 0.010 0.000 0.851 269 D N -1.345 118.991 120.400 -0.107 0.000 2.527 269 D HA 0.343 4.988 4.640 0.008 0.000 0.233 269 D C -0.600 175.565 176.300 -0.225 0.000 1.063 269 D CA -0.336 53.619 54.000 -0.075 0.000 0.880 269 D CB 1.311 42.112 40.800 0.002 0.000 1.457 269 D HN 0.020 nan 8.370 nan 0.000 0.475 270 H N -1.174 117.925 119.070 0.048 0.000 2.621 270 H HA 0.486 5.046 4.556 0.006 0.000 0.360 270 H C -0.347 174.967 175.328 -0.023 0.000 1.163 270 H CA -0.854 55.215 56.048 0.034 0.000 1.194 270 H CB 1.528 31.317 29.762 0.045 0.000 1.649 270 H HN -0.059 nan 8.280 nan 0.000 0.532 271 V N 2.728 122.683 119.914 0.068 0.000 2.521 271 V HA -0.022 4.103 4.120 0.008 0.000 0.286 271 V C 0.561 176.611 176.094 -0.072 0.000 1.034 271 V CA -0.273 61.994 62.300 -0.055 0.000 1.045 271 V CB 0.490 32.210 31.823 -0.172 0.000 0.974 271 V HN 0.610 nan 8.190 nan 0.000 0.480 272 K N 3.773 124.132 120.400 -0.069 0.000 2.447 272 K HA 0.284 4.609 4.320 0.008 0.000 0.281 272 K C 1.121 177.649 176.600 -0.121 0.000 1.031 272 K CA 0.974 57.218 56.287 -0.071 0.000 1.019 272 K CB 0.147 32.619 32.500 -0.046 0.000 0.918 272 K HN 1.071 nan 8.250 nan 0.000 0.476 273 G N 3.384 112.101 108.800 -0.139 0.000 2.194 273 G HA2 -0.214 3.750 3.960 0.008 0.000 0.236 273 G HA3 -0.214 3.750 3.960 0.008 0.000 0.236 273 G C 0.190 174.922 174.900 -0.279 0.000 0.987 273 G CA 0.099 45.097 45.100 -0.171 0.000 0.635 273 G HN 0.577 nan 8.290 nan 0.000 0.520 274 L N 0.496 121.536 121.223 -0.304 0.000 2.861 274 L HA 0.392 4.736 4.340 0.008 0.000 0.290 274 L C 1.212 178.039 176.870 -0.072 0.000 1.346 274 L CA -0.367 54.270 54.840 -0.339 0.000 0.779 274 L CB 0.989 42.610 42.059 -0.730 0.000 1.143 274 L HN 0.080 nan 8.230 nan 0.000 0.548 275 E N -0.150 119.909 120.200 -0.236 0.000 2.208 275 E HA -0.049 4.305 4.350 0.008 0.000 0.193 275 E C -0.060 176.275 176.600 -0.442 0.000 0.988 275 E CA 0.886 57.070 56.400 -0.360 0.000 0.828 275 E CB 0.138 29.637 29.700 -0.335 0.000 0.763 275 E HN 0.669 nan 8.360 nan 0.000 0.478 276 H N -5.161 113.659 119.070 -0.418 0.000 2.948 276 H HA 0.283 4.845 4.556 0.010 0.000 0.315 276 H C 0.283 175.004 175.328 -1.012 0.000 1.360 276 H CA -0.724 54.825 56.048 -0.833 0.000 1.125 276 H CB 0.612 30.066 29.762 -0.513 0.000 1.844 276 H HN -0.195 nan 8.280 nan 0.000 0.529 277 V N 0.924 120.302 119.914 -0.893 0.000 2.759 277 V HA -0.003 4.122 4.120 0.008 0.000 0.256 277 V C 1.941 178.061 176.094 0.043 0.000 1.080 277 V CA 2.381 64.440 62.300 -0.402 0.000 1.101 277 V CB -0.942 30.807 31.823 -0.123 0.000 0.698 277 V HN 1.009 nan 8.190 nan 0.000 0.477 278 G N -0.827 108.107 108.800 0.223 0.000 2.679 278 G HA2 -0.118 3.847 3.960 0.008 0.000 0.212 278 G HA3 -0.118 3.847 3.960 0.008 0.000 0.212 278 G C 1.376 176.305 174.900 0.049 0.000 1.137 278 G CA 0.080 45.300 45.100 0.201 0.000 0.787 278 G HN 0.422 nan 8.290 nan 0.000 0.534 279 K N -0.113 120.154 120.400 -0.222 0.000 2.487 279 K HA 0.106 4.430 4.320 0.008 0.000 0.192 279 K C 1.431 178.001 176.600 -0.050 0.000 1.027 279 K CA -0.278 55.868 56.287 -0.235 0.000 1.054 279 K CB -0.173 32.067 32.500 -0.434 0.000 0.824 279 K HN 0.363 nan 8.250 nan 0.000 0.510 280 Y N 2.368 122.680 120.300 0.020 0.000 2.114 280 Y HA -0.245 4.310 4.550 0.009 0.000 0.282 280 Y C 2.404 178.364 175.900 0.100 0.000 1.165 280 Y CA 1.626 59.785 58.100 0.099 0.000 1.148 280 Y CB 0.029 38.570 38.460 0.135 0.000 0.972 280 Y HN 0.109 nan 8.280 nan 0.000 0.504 281 Q N -0.584 119.362 119.800 0.245 0.000 2.124 281 Q HA -0.153 4.191 4.340 0.008 0.000 0.202 281 Q C 2.513 178.582 176.000 0.115 0.000 0.977 281 Q CA 1.682 57.580 55.803 0.157 0.000 0.850 281 Q CB -0.846 27.954 28.738 0.104 0.000 0.901 281 Q HN 0.606 nan 8.270 nan 0.000 0.429 282 S N -0.027 115.729 115.700 0.093 0.000 2.402 282 S HA -0.114 4.360 4.470 0.008 0.000 0.229 282 S C 1.814 176.478 174.600 0.106 0.000 1.021 282 S CA 0.705 58.946 58.200 0.067 0.000 0.974 282 S CB -0.501 62.715 63.200 0.027 0.000 0.800 282 S HN 0.326 nan 8.310 nan 0.000 0.484 283 F N 2.841 122.759 119.950 -0.053 0.000 2.146 283 F HA 0.175 4.704 4.527 0.002 0.000 0.298 283 F C 1.834 177.647 175.800 0.021 0.000 1.096 283 F CA 0.828 58.775 58.000 -0.089 0.000 1.275 283 F CB -0.587 38.255 39.000 -0.263 0.000 1.008 283 F HN 0.151 nan 8.300 nan 0.000 0.480 284 L N 0.046 121.220 121.223 -0.083 0.000 2.131 284 L HA -0.195 4.150 4.340 0.008 0.000 0.210 284 L C 2.447 179.291 176.870 -0.043 0.000 1.092 284 L CA 1.807 56.582 54.840 -0.108 0.000 0.759 284 L CB -0.898 41.201 42.059 0.066 0.000 0.903 284 L HN 0.255 nan 8.230 nan 0.000 0.435 285 E N 0.093 120.296 120.200 0.005 0.000 2.106 285 E HA -0.191 4.164 4.350 0.008 0.000 0.192 285 E C 1.953 178.572 176.600 0.030 0.000 0.984 285 E CA 1.650 58.066 56.400 0.025 0.000 0.806 285 E CB 0.128 29.849 29.700 0.034 0.000 0.750 285 E HN 0.340 nan 8.360 nan 0.000 0.458 286 T N 1.324 115.892 114.554 0.023 0.000 2.833 286 T HA -0.123 4.232 4.350 0.008 0.000 0.269 286 T C 1.520 176.306 174.700 0.143 0.000 1.054 286 T CA 0.578 62.724 62.100 0.078 0.000 1.135 286 T CB -0.080 68.858 68.868 0.117 0.000 0.869 286 T HN 0.098 nan 8.240 nan 0.000 0.466 287 L N 1.513 122.757 121.223 0.035 0.000 2.191 287 L HA 0.004 4.349 4.340 0.008 0.000 0.212 287 L C 2.243 179.274 176.870 0.268 0.000 1.103 287 L CA 1.446 56.398 54.840 0.187 0.000 0.769 287 L CB -1.103 40.999 42.059 0.070 0.000 0.908 287 L HN 0.409 nan 8.230 nan 0.000 0.438 288 E N -0.804 119.479 120.200 0.139 0.000 2.265 288 E HA -0.191 4.164 4.350 0.008 0.000 0.196 288 E C 1.728 178.354 176.600 0.044 0.000 0.996 288 E CA 0.478 56.935 56.400 0.095 0.000 0.832 288 E CB 0.071 29.801 29.700 0.051 0.000 0.756 288 E HN 0.352 nan 8.360 nan 0.000 0.491 289 K N 0.120 120.519 120.400 -0.002 0.000 2.365 289 K HA -0.065 4.260 4.320 0.008 0.000 0.199 289 K C 1.492 177.884 176.600 -0.346 0.000 1.045 289 K CA 1.001 57.164 56.287 -0.206 0.000 0.962 289 K CB 0.039 32.339 32.500 -0.334 0.000 0.759 289 K HN 0.431 nan 8.250 nan 0.000 0.469 290 H N -2.152 116.915 119.070 -0.006 0.000 2.695 290 H HA 0.166 4.721 4.556 -0.001 0.000 0.267 290 H C 0.069 175.145 175.328 -0.420 0.000 0.973 290 H CA 0.190 56.133 56.048 -0.176 0.000 1.223 290 H CB 0.644 30.359 29.762 -0.079 0.000 1.442 290 H HN -0.002 nan 8.280 nan 0.000 0.478 291 Y N 0.855 121.269 120.300 0.190 0.000 2.605 291 Y HA 0.241 4.795 4.550 0.006 0.000 0.343 291 Y C 0.710 176.639 175.900 0.048 0.000 1.036 291 Y CA -1.096 57.081 58.100 0.128 0.000 1.065 291 Y CB 1.313 39.886 38.460 0.188 0.000 1.288 291 Y HN -0.089 nan 8.280 nan 0.000 0.481 292 T N -2.167 112.487 114.554 0.167 0.000 2.788 292 T HA 0.148 4.502 4.350 0.008 0.000 0.287 292 T C 1.112 175.838 174.700 0.043 0.000 1.007 292 T CA -0.449 61.694 62.100 0.072 0.000 1.005 292 T CB 1.050 69.940 68.868 0.037 0.000 1.012 292 T HN 0.800 nan 8.240 nan 0.000 0.530 293 K N 0.441 120.853 120.400 0.019 0.000 2.097 293 K HA -0.181 4.143 4.320 0.008 0.000 0.206 293 K C 2.097 178.676 176.600 -0.035 0.000 1.049 293 K CA 1.919 58.208 56.287 0.003 0.000 0.933 293 K CB -0.391 32.113 32.500 0.008 0.000 0.717 293 K HN 0.715 nan 8.250 nan 0.000 0.442 294 E N 0.859 121.034 120.200 -0.041 0.000 2.110 294 E HA -0.172 4.183 4.350 0.008 0.000 0.193 294 E C 1.558 178.066 176.600 -0.152 0.000 0.988 294 E CA 1.760 58.118 56.400 -0.069 0.000 0.804 294 E CB 0.001 29.674 29.700 -0.045 0.000 0.745 294 E HN 0.551 nan 8.360 nan 0.000 0.458 295 E N -0.201 119.888 120.200 -0.186 0.000 2.072 295 E HA -0.104 4.250 4.350 0.008 0.000 0.190 295 E C 2.186 178.290 176.600 -0.827 0.000 0.982 295 E CA 1.171 57.310 56.400 -0.435 0.000 0.803 295 E CB -0.120 29.444 29.700 -0.226 0.000 0.755 295 E HN 0.359 nan 8.360 nan 0.000 0.453 296 I N 1.213 121.531 120.570 -0.421 0.000 2.286 296 I HA -0.252 3.923 4.170 0.008 0.000 0.248 296 I C 2.603 178.622 176.117 -0.164 0.000 1.115 296 I CA 1.135 62.284 61.300 -0.251 0.000 1.392 296 I CB -0.206 37.803 38.000 0.015 0.000 1.065 296 I HN 0.138 nan 8.210 nan 0.000 0.418 297 E N 1.296 121.413 120.200 -0.138 0.000 2.150 297 E HA -0.166 4.188 4.350 0.008 0.000 0.193 297 E C 2.277 178.817 176.600 -0.100 0.000 0.985 297 E CA 1.193 57.554 56.400 -0.065 0.000 0.814 297 E CB -0.152 29.524 29.700 -0.040 0.000 0.752 297 E HN 0.483 nan 8.360 nan 0.000 0.466 298 G N 0.463 109.125 108.800 -0.230 0.000 2.446 298 G HA2 -0.255 3.709 3.960 0.008 0.000 0.217 298 G HA3 -0.255 3.709 3.960 0.008 0.000 0.217 298 G C 1.132 175.953 174.900 -0.133 0.000 1.168 298 G CA 0.893 45.869 45.100 -0.206 0.000 0.771 298 G HN 0.245 nan 8.290 nan 0.000 0.551 299 F N 1.813 121.641 119.950 -0.203 0.000 2.134 299 F HA 0.112 4.644 4.527 0.008 0.000 0.299 299 F C 2.992 178.478 175.800 -0.524 0.000 1.097 299 F CA 0.248 57.979 58.000 -0.449 0.000 1.264 299 F CB -1.095 37.620 39.000 -0.476 0.000 1.001 299 F HN 0.271 nan 8.300 nan 0.000 0.479 300 A N -0.679 122.156 122.820 0.026 0.000 1.897 300 A HA -0.043 4.282 4.320 0.008 0.000 0.215 300 A C 2.090 179.735 177.584 0.100 0.000 1.181 300 A CA 2.525 54.674 52.037 0.187 0.000 0.620 300 A CB -0.601 18.538 19.000 0.233 0.000 0.821 300 A HN 0.429 nan 8.150 nan 0.000 0.443 301 S N -3.113 112.631 115.700 0.074 0.000 2.660 301 S HA 0.108 4.582 4.470 0.008 0.000 0.262 301 S C 1.587 176.276 174.600 0.148 0.000 1.006 301 S CA 0.479 58.750 58.200 0.118 0.000 1.174 301 S CB -0.504 62.759 63.200 0.105 0.000 0.939 301 S HN 0.413 nan 8.310 nan 0.000 0.438 302 R N 1.704 122.254 120.500 0.084 0.000 2.092 302 R HA 0.064 4.409 4.340 0.008 0.000 0.231 302 R C 1.546 177.908 176.300 0.103 0.000 1.119 302 R CA 1.647 57.793 56.100 0.076 0.000 0.970 302 R CB -0.341 29.972 30.300 0.021 0.000 0.864 302 R HN 0.405 nan 8.270 nan 0.000 0.440 303 N N 0.491 119.253 118.700 0.103 0.000 2.043 303 N HA -0.210 4.535 4.740 0.008 0.000 0.193 303 N C 1.480 177.156 175.510 0.277 0.000 1.037 303 N CA 1.362 54.510 53.050 0.164 0.000 0.851 303 N CB -0.596 37.937 38.487 0.077 0.000 1.027 303 N HN 0.160 nan 8.380 nan 0.000 0.422 304 F N 1.664 121.676 119.950 0.103 0.000 2.095 304 F HA -0.089 4.442 4.527 0.007 0.000 0.298 304 F C 2.098 177.984 175.800 0.144 0.000 1.104 304 F CA 1.154 59.244 58.000 0.151 0.000 1.232 304 F CB -0.299 38.803 39.000 0.171 0.000 0.987 304 F HN -0.031 nan 8.300 nan 0.000 0.475 305 L N 0.047 121.420 121.223 0.249 0.000 2.191 305 L HA -0.234 4.111 4.340 0.008 0.000 0.212 305 L C 1.725 178.580 176.870 -0.024 0.000 1.103 305 L CA 0.965 55.875 54.840 0.117 0.000 0.769 305 L CB -0.733 41.418 42.059 0.153 0.000 0.908 305 L HN 0.144 nan 8.230 nan 0.000 0.438 306 N N -0.888 117.804 118.700 -0.013 0.000 2.515 306 N HA -0.092 4.653 4.740 0.008 0.000 0.185 306 N C 0.667 175.973 175.510 -0.340 0.000 1.109 306 N CA 0.826 53.791 53.050 -0.142 0.000 0.903 306 N CB -0.072 38.337 38.487 -0.129 0.000 0.969 306 N HN 0.431 nan 8.380 nan 0.000 0.450 307 H N -0.837 118.122 119.070 -0.185 0.000 2.475 307 H HA 0.327 4.888 4.556 0.008 0.000 0.276 307 H C -0.168 174.950 175.328 -0.351 0.000 1.126 307 H CA -0.361 55.572 56.048 -0.191 0.000 1.023 307 H CB 0.317 30.012 29.762 -0.112 0.000 1.669 307 H HN -0.045 nan 8.280 nan 0.000 0.573 308 L N 2.168 123.136 121.223 -0.426 0.000 2.416 308 L HA 0.192 4.537 4.340 0.008 0.000 0.272 308 L C -1.947 174.471 176.870 -0.753 0.000 1.161 308 L CA -1.918 52.453 54.840 -0.782 0.000 0.845 308 L CB 0.458 42.148 42.059 -0.616 0.000 1.119 308 L HN 0.007 nan 8.230 nan 0.000 0.464 309 P HA 0.116 nan 4.420 nan 0.000 0.264 309 P C -0.879 176.029 177.300 -0.654 0.000 1.193 309 P CA 0.331 62.724 63.100 -1.178 0.000 0.763 309 P CB 0.646 31.266 31.700 -1.800 0.000 0.810 310 K N 0.000 120.218 120.400 -0.304 0.000 2.780 310 K HA 0.000 4.325 4.320 0.008 0.000 0.191 310 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 310 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543