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 1wku_1_A DATA FIRST_RESID 42 DATA SEQUENCE AWEKQQRKTF TAWCNSHLRK AGTQIENIEE DFRNGLKLML LLEVISGERL DATA SEQUENCE PRPDKGKMRF HKIANVNKAL DFIASKGVKL VSIGAEEIVD GNLKMTLGMI DATA SEQUENCE WTIILRFAIQ DISVEETSAK EGLLLWCQRK TAPYRNVNVQ NFHTSWKDGL DATA SEQUENCE ALCALIHRHR PDLIDYAKLR KDDPIGNLNT AFEVAEKYLD IPKMLDAEDI DATA SEQUENCE VNTPKPDEKA IMTYVSCFYH AFAGA 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 42 A HA 0.000 nan 4.320 nan 0.000 0.244 42 A C 0.000 177.543 177.584 -0.069 0.000 1.274 42 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 42 A CB 0.000 19.009 19.000 0.014 0.000 0.831 43 W N 1.223 122.476 121.300 -0.079 0.000 2.388 43 W HA -0.002 4.659 4.660 0.001 0.000 0.294 43 W C 1.127 177.558 176.519 -0.146 0.000 1.212 43 W CA 1.554 58.831 57.345 -0.114 0.000 1.271 43 W CB -0.719 28.675 29.460 -0.109 0.000 1.126 43 W HN 0.532 nan 8.180 nan 0.000 0.535 44 E N 1.431 120.922 120.200 -1.182 0.000 2.072 44 E HA -0.238 4.112 4.350 0.001 0.000 0.191 44 E C 2.388 178.664 176.600 -0.540 0.000 0.985 44 E CA 1.681 57.381 56.400 -1.166 0.000 0.801 44 E CB -0.248 28.692 29.700 -1.267 0.000 0.750 44 E HN 0.225 nan 8.360 nan 0.000 0.452 45 K N 0.265 120.433 120.400 -0.388 0.000 2.026 45 K HA -0.230 4.090 4.320 0.001 0.000 0.208 45 K C 2.183 178.659 176.600 -0.207 0.000 1.048 45 K CA 1.753 57.895 56.287 -0.241 0.000 0.929 45 K CB 0.020 32.416 32.500 -0.173 0.000 0.713 45 K HN 0.138 nan 8.250 nan 0.000 0.439 46 Q N 0.180 119.865 119.800 -0.192 0.000 2.046 46 Q HA -0.174 4.166 4.340 0.001 0.000 0.200 46 Q C 2.292 178.132 176.000 -0.267 0.000 0.975 46 Q CA 1.687 57.389 55.803 -0.169 0.000 0.836 46 Q CB 0.006 28.679 28.738 -0.108 0.000 0.896 46 Q HN 0.418 nan 8.270 nan 0.000 0.428 47 Q N 0.160 119.728 119.800 -0.386 0.000 2.124 47 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 47 Q C 2.125 177.762 176.000 -0.606 0.000 0.977 47 Q CA 0.987 56.311 55.803 -0.798 0.000 0.850 47 Q CB -0.095 28.159 28.738 -0.807 0.000 0.901 47 Q HN 0.231 nan 8.270 nan 0.000 0.429 48 R N 1.182 121.488 120.500 -0.322 0.000 2.073 48 R HA -0.173 4.167 4.340 0.001 0.000 0.234 48 R C 2.260 178.519 176.300 -0.068 0.000 1.134 48 R CA 1.696 57.710 56.100 -0.143 0.000 0.952 48 R CB -0.028 30.189 30.300 -0.139 0.000 0.850 48 R HN 0.024 nan 8.270 nan 0.000 0.433 49 K N -0.645 119.694 120.400 -0.102 0.000 2.002 49 K HA -0.111 4.209 4.320 0.001 0.000 0.209 49 K C 1.781 178.378 176.600 -0.005 0.000 1.048 49 K CA 2.054 58.306 56.287 -0.058 0.000 0.930 49 K CB -0.113 32.334 32.500 -0.088 0.000 0.714 49 K HN 0.173 nan 8.250 nan 0.000 0.438 50 T N 0.832 115.370 114.554 -0.026 0.000 2.737 50 T HA -0.076 4.275 4.350 0.001 0.000 0.265 50 T C 1.646 176.567 174.700 0.369 0.000 1.038 50 T CA 1.434 63.592 62.100 0.097 0.000 1.144 50 T CB -0.353 68.548 68.868 0.054 0.000 0.866 50 T HN 0.235 nan 8.240 nan 0.000 0.434 51 F N 1.392 121.426 119.950 0.140 0.000 2.171 51 F HA -0.138 4.389 4.527 0.000 0.000 0.300 51 F C 2.900 178.868 175.800 0.281 0.000 1.090 51 F CA 0.507 58.643 58.000 0.228 0.000 1.293 51 F CB -0.614 38.506 39.000 0.200 0.000 1.013 51 F HN 0.154 nan 8.300 nan 0.000 0.486 52 T N 0.108 114.878 114.554 0.360 0.000 2.737 52 T HA -0.156 4.194 4.350 0.001 0.000 0.265 52 T C 2.183 177.002 174.700 0.197 0.000 1.038 52 T CA 1.163 63.400 62.100 0.229 0.000 1.144 52 T CB -0.444 68.484 68.868 0.100 0.000 0.866 52 T HN 0.310 nan 8.240 nan 0.000 0.434 53 A N 0.263 123.190 122.820 0.178 0.000 1.933 53 A HA -0.095 4.225 4.320 0.001 0.000 0.218 53 A C 2.049 179.739 177.584 0.176 0.000 1.175 53 A CA 1.435 53.547 52.037 0.125 0.000 0.628 53 A CB -1.075 17.971 19.000 0.076 0.000 0.814 53 A HN 0.707 nan 8.150 nan 0.000 0.444 54 W N 0.129 121.499 121.300 0.115 0.000 2.355 54 W HA -0.221 4.440 4.660 0.001 0.000 0.309 54 W C 2.328 178.917 176.519 0.117 0.000 1.206 54 W CA 1.882 59.293 57.345 0.110 0.000 1.284 54 W CB -0.633 28.932 29.460 0.175 0.000 1.145 54 W HN 0.350 nan 8.180 nan 0.000 0.502 55 C N 0.423 119.955 119.300 0.387 0.000 2.413 55 C HA -0.220 4.240 4.460 0.001 0.000 0.276 55 C C 2.352 177.354 174.990 0.020 0.000 1.248 55 C CA 1.783 60.937 59.018 0.227 0.000 1.742 55 C CB -1.747 26.257 27.740 0.439 0.000 2.017 55 C HN 0.451 nan 8.230 nan 0.000 0.481 56 N N 0.854 119.565 118.700 0.019 0.000 2.309 56 N HA -0.133 4.607 4.740 0.001 0.000 0.182 56 N C 1.807 177.237 175.510 -0.133 0.000 1.018 56 N CA 1.400 54.424 53.050 -0.044 0.000 0.876 56 N CB -0.109 38.363 38.487 -0.026 0.000 0.972 56 N HN 0.648 nan 8.380 nan 0.000 0.434 57 S N -0.156 115.401 115.700 -0.238 0.000 2.447 57 S HA -0.112 4.358 4.470 0.001 0.000 0.233 57 S C 1.440 175.742 174.600 -0.495 0.000 1.006 57 S CA 0.793 58.770 58.200 -0.372 0.000 0.957 57 S CB -0.192 62.724 63.200 -0.473 0.000 0.773 57 S HN 0.396 nan 8.310 nan 0.000 0.507 58 H N 0.745 119.598 119.070 -0.360 0.000 2.439 58 H HA 0.354 4.910 4.556 0.001 0.000 0.299 58 H C 2.064 177.263 175.328 -0.215 0.000 1.033 58 H CA 0.846 56.687 56.048 -0.345 0.000 1.348 58 H CB -0.295 29.161 29.762 -0.511 0.000 1.449 58 H HN 0.329 nan 8.280 nan 0.000 0.544 59 L N 1.482 122.679 121.223 -0.045 0.000 2.187 59 L HA -0.180 4.160 4.340 0.001 0.000 0.213 59 L C 2.696 179.535 176.870 -0.052 0.000 1.100 59 L CA 1.144 55.963 54.840 -0.034 0.000 0.765 59 L CB -0.243 41.814 42.059 -0.004 0.000 0.904 59 L HN 0.293 nan 8.230 nan 0.000 0.437 60 R N -0.183 120.273 120.500 -0.072 0.000 2.159 60 R HA -0.151 4.190 4.340 0.001 0.000 0.237 60 R C 1.811 178.072 176.300 -0.065 0.000 1.131 60 R CA 0.869 56.927 56.100 -0.070 0.000 0.982 60 R CB -0.453 29.796 30.300 -0.084 0.000 0.868 60 R HN 0.191 nan 8.270 nan 0.000 0.453 61 K N 0.947 121.306 120.400 -0.068 0.000 2.283 61 K HA 0.014 4.334 4.320 0.001 0.000 0.202 61 K C 1.573 178.141 176.600 -0.053 0.000 1.048 61 K CA 1.293 57.544 56.287 -0.060 0.000 0.948 61 K CB 0.075 32.541 32.500 -0.057 0.000 0.742 61 K HN 0.368 nan 8.250 nan 0.000 0.458 62 A N 0.115 122.904 122.820 -0.052 0.000 2.423 62 A HA 0.384 4.704 4.320 0.001 0.000 0.246 62 A C 1.013 178.572 177.584 -0.043 0.000 1.278 62 A CA 0.490 52.497 52.037 -0.049 0.000 0.903 62 A CB -0.092 18.877 19.000 -0.052 0.000 0.997 62 A HN 0.283 nan 8.150 nan 0.000 0.510 63 G N -0.994 107.780 108.800 -0.043 0.000 2.198 63 G HA2 -0.136 3.824 3.960 0.001 0.000 0.257 63 G HA3 -0.136 3.824 3.960 0.001 0.000 0.257 63 G C 0.220 175.097 174.900 -0.037 0.000 1.042 63 G CA 0.833 45.909 45.100 -0.039 0.000 0.791 63 G HN 1.222 nan 8.290 nan 0.000 0.502 64 T N -1.594 112.937 114.554 -0.038 0.000 2.762 64 T HA 0.673 5.023 4.350 0.001 0.000 0.301 64 T C -1.500 173.176 174.700 -0.040 0.000 1.299 64 T CA -0.307 61.771 62.100 -0.037 0.000 1.005 64 T CB 1.886 70.736 68.868 -0.030 0.000 1.377 64 T HN 0.300 nan 8.240 nan 0.000 0.504 65 Q N 0.630 120.403 119.800 -0.046 0.000 2.565 65 Q HA 0.589 4.929 4.340 0.001 0.000 0.294 65 Q C -0.946 175.005 176.000 -0.082 0.000 1.005 65 Q CA -0.691 55.079 55.803 -0.055 0.000 0.771 65 Q CB 2.354 31.061 28.738 -0.053 0.000 1.486 65 Q HN 0.879 nan 8.270 nan 0.000 0.422 66 I N -3.230 117.274 120.570 -0.109 0.000 2.957 66 I HA 0.575 4.746 4.170 0.001 0.000 0.310 66 I C 0.610 176.651 176.117 -0.127 0.000 1.063 66 I CA -0.633 60.561 61.300 -0.177 0.000 1.033 66 I CB 2.482 40.265 38.000 -0.361 0.000 1.230 66 I HN 0.770 nan 8.210 nan 0.000 0.447 67 E N 1.304 121.426 120.200 -0.129 0.000 2.564 67 E HA 0.216 4.567 4.350 0.001 0.000 0.203 67 E C -0.355 176.195 176.600 -0.084 0.000 0.867 67 E CA -0.158 56.189 56.400 -0.087 0.000 1.250 67 E CB 0.739 30.397 29.700 -0.070 0.000 1.215 67 E HN 0.728 nan 8.360 nan 0.000 0.566 68 N N 2.015 120.653 118.700 -0.103 0.000 2.564 68 N HA 0.178 4.918 4.740 0.001 0.000 0.248 68 N C 0.407 175.851 175.510 -0.110 0.000 0.986 68 N CA -0.037 52.964 53.050 -0.082 0.000 0.921 68 N CB 1.642 40.091 38.487 -0.063 0.000 1.136 68 N HN 0.224 nan 8.380 nan 0.000 0.509 69 I N 1.583 122.105 120.570 -0.079 0.000 2.423 69 I HA -0.256 3.914 4.170 0.001 0.000 0.254 69 I C 2.002 178.140 176.117 0.034 0.000 1.151 69 I CA 1.491 62.758 61.300 -0.054 0.000 1.421 69 I CB 0.318 38.377 38.000 0.099 0.000 1.079 69 I HN 0.532 nan 8.210 nan 0.000 0.431 70 E N -0.392 119.825 120.200 0.027 0.000 2.489 70 E HA -0.100 4.251 4.350 0.001 0.000 0.193 70 E C 1.046 177.668 176.600 0.037 0.000 1.057 70 E CA 0.317 56.750 56.400 0.055 0.000 0.866 70 E CB 0.167 29.887 29.700 0.033 0.000 0.916 70 E HN 0.527 nan 8.360 nan 0.000 0.500 71 E N 0.863 121.060 120.200 -0.005 0.000 2.406 71 E HA 0.000 4.351 4.350 0.001 0.000 0.204 71 E C 0.918 177.499 176.600 -0.032 0.000 0.820 71 E CA 0.224 56.617 56.400 -0.011 0.000 1.136 71 E CB 0.111 29.794 29.700 -0.029 0.000 1.129 71 E HN 0.196 nan 8.360 nan 0.000 0.530 72 D N 0.164 120.489 120.400 -0.125 0.000 2.378 72 D HA -0.008 4.632 4.640 0.001 0.000 0.227 72 D C 0.844 177.037 176.300 -0.178 0.000 1.012 72 D CA 0.508 54.387 54.000 -0.201 0.000 0.905 72 D CB -0.156 40.452 40.800 -0.320 0.000 0.895 72 D HN 0.185 nan 8.370 nan 0.000 0.532 73 F N -0.343 119.622 119.950 0.024 0.000 2.682 73 F HA 0.242 4.770 4.527 0.001 0.000 0.308 73 F C 2.018 177.832 175.800 0.023 0.000 1.093 73 F CA -0.574 57.442 58.000 0.026 0.000 1.244 73 F CB 0.613 39.639 39.000 0.043 0.000 1.052 73 F HN -0.242 nan 8.300 nan 0.000 0.573 74 R N 1.021 121.628 120.500 0.178 0.000 2.105 74 R HA -0.187 4.153 4.340 0.001 0.000 0.239 74 R C 1.543 177.895 176.300 0.087 0.000 1.135 74 R CA 1.805 57.973 56.100 0.113 0.000 0.967 74 R CB -0.533 29.809 30.300 0.070 0.000 0.861 74 R HN 0.356 nan 8.270 nan 0.000 0.442 75 N N -0.672 118.075 118.700 0.078 0.000 2.398 75 N HA 0.023 4.764 4.740 0.001 0.000 0.188 75 N C 1.090 176.637 175.510 0.061 0.000 1.122 75 N CA 0.892 53.974 53.050 0.053 0.000 0.866 75 N CB 0.422 38.926 38.487 0.027 0.000 0.970 75 N HN 0.257 nan 8.380 nan 0.000 0.462 76 G N 0.282 109.138 108.800 0.094 0.000 2.245 76 G HA2 -0.356 3.604 3.960 0.001 0.000 0.264 76 G HA3 -0.356 3.604 3.960 0.001 0.000 0.264 76 G C 0.820 175.755 174.900 0.057 0.000 0.985 76 G CA 0.715 45.858 45.100 0.070 0.000 0.625 76 G HN 0.371 nan 8.290 nan 0.000 0.536 77 L N -0.227 121.034 121.223 0.063 0.000 1.994 77 L HA -0.016 4.324 4.340 0.001 0.000 0.208 77 L C 2.877 179.782 176.870 0.058 0.000 1.071 77 L CA 2.149 57.011 54.840 0.037 0.000 0.745 77 L CB -0.476 41.595 42.059 0.020 0.000 0.892 77 L HN 0.230 nan 8.230 nan 0.000 0.431 78 K N -0.360 120.127 120.400 0.145 0.000 2.366 78 K HA -0.098 4.223 4.320 0.001 0.000 0.198 78 K C 1.907 178.656 176.600 0.249 0.000 1.044 78 K CA 0.527 56.937 56.287 0.205 0.000 0.973 78 K CB 0.010 32.647 32.500 0.228 0.000 0.767 78 K HN 0.099 nan 8.250 nan 0.000 0.475 79 L N 0.899 122.200 121.223 0.130 0.000 2.072 79 L HA -0.042 4.298 4.340 0.001 0.000 0.205 79 L C 2.010 178.775 176.870 -0.175 0.000 1.079 79 L CA 1.542 56.227 54.840 -0.258 0.000 0.752 79 L CB -0.166 41.693 42.059 -0.333 0.000 0.906 79 L HN 0.107 nan 8.230 nan 0.000 0.436 80 M N -1.429 118.108 119.600 -0.105 0.000 2.117 80 M HA -0.191 4.289 4.480 0.001 0.000 0.262 80 M C 2.117 178.317 176.300 -0.167 0.000 1.065 80 M CA 1.555 56.769 55.300 -0.142 0.000 1.114 80 M CB -0.462 32.076 32.600 -0.102 0.000 1.361 80 M HN 0.346 nan 8.290 nan 0.000 0.408 81 L N 0.582 121.744 121.223 -0.101 0.000 2.046 81 L HA -0.163 4.177 4.340 0.001 0.000 0.208 81 L C 2.198 178.988 176.870 -0.132 0.000 1.077 81 L CA 1.564 56.343 54.840 -0.100 0.000 0.747 81 L CB -0.772 41.261 42.059 -0.043 0.000 0.896 81 L HN 0.223 nan 8.230 nan 0.000 0.432 82 L N -0.800 120.357 121.223 -0.109 0.000 2.012 82 L HA -0.221 4.119 4.340 0.001 0.000 0.210 82 L C 2.305 179.009 176.870 -0.277 0.000 1.073 82 L CA 1.926 56.677 54.840 -0.149 0.000 0.748 82 L CB -0.655 41.347 42.059 -0.095 0.000 0.891 82 L HN 0.299 nan 8.230 nan 0.000 0.431 83 L N -0.764 120.276 121.223 -0.306 0.000 2.083 83 L HA -0.192 4.148 4.340 0.001 0.000 0.209 83 L C 2.533 179.145 176.870 -0.431 0.000 1.083 83 L CA 1.388 55.980 54.840 -0.413 0.000 0.752 83 L CB -0.585 41.255 42.059 -0.365 0.000 0.899 83 L HN 0.378 nan 8.230 nan 0.000 0.433 84 E N -0.469 119.512 120.200 -0.366 0.000 2.072 84 E HA -0.173 4.178 4.350 0.001 0.000 0.191 84 E C 2.294 178.758 176.600 -0.227 0.000 0.985 84 E CA 1.203 57.421 56.400 -0.304 0.000 0.801 84 E CB -0.062 29.494 29.700 -0.238 0.000 0.750 84 E HN 0.267 nan 8.360 nan 0.000 0.452 85 V N 2.446 122.226 119.914 -0.223 0.000 2.295 85 V HA -0.252 3.868 4.120 0.001 0.000 0.246 85 V C 2.478 178.421 176.094 -0.251 0.000 1.049 85 V CA 1.988 64.170 62.300 -0.197 0.000 1.024 85 V CB -0.619 31.099 31.823 -0.174 0.000 0.648 85 V HN 0.383 nan 8.190 nan 0.000 0.447 86 I N -0.201 120.133 120.570 -0.393 0.000 2.761 86 I HA -0.065 4.106 4.170 0.001 0.000 0.261 86 I C 2.273 178.269 176.117 -0.203 0.000 1.198 86 I CA 1.723 62.757 61.300 -0.443 0.000 1.482 86 I CB -0.451 37.158 38.000 -0.652 0.000 1.100 86 I HN 0.389 nan 8.210 nan 0.000 0.445 87 S N 0.572 116.178 115.700 -0.157 0.000 2.483 87 S HA 0.319 4.789 4.470 0.001 0.000 0.221 87 S C 1.831 176.468 174.600 0.061 0.000 1.030 87 S CA 0.433 58.689 58.200 0.093 0.000 0.925 87 S CB 0.050 63.422 63.200 0.287 0.000 0.795 87 S HN 0.770 nan 8.310 nan 0.000 0.511 88 G N 0.911 109.693 108.800 -0.030 0.000 2.148 88 G HA2 -0.231 3.729 3.960 0.001 0.000 0.254 88 G HA3 -0.231 3.729 3.960 0.001 0.000 0.254 88 G C -0.221 174.672 174.900 -0.011 0.000 0.981 88 G CA 0.465 45.551 45.100 -0.024 0.000 0.670 88 G HN 0.631 nan 8.290 nan 0.000 0.528 89 E N -0.487 119.704 120.200 -0.014 0.000 2.249 89 E HA 0.643 4.993 4.350 0.001 0.000 0.263 89 E C -0.061 176.470 176.600 -0.115 0.000 0.950 89 E CA -1.207 55.187 56.400 -0.010 0.000 0.827 89 E CB 0.960 30.731 29.700 0.118 0.000 1.220 89 E HN 0.057 nan 8.360 nan 0.000 0.411 90 R N 1.381 121.826 120.500 -0.090 0.000 2.265 90 R HA 0.390 4.731 4.340 0.001 0.000 0.319 90 R C -0.478 175.719 176.300 -0.171 0.000 1.006 90 R CA -0.758 55.267 56.100 -0.125 0.000 0.880 90 R CB 0.121 30.379 30.300 -0.069 0.000 1.077 90 R HN 0.314 nan 8.270 nan 0.000 0.454 91 L N 3.833 124.905 121.223 -0.250 0.000 2.448 91 L HA 0.492 4.832 4.340 0.001 0.000 0.258 91 L C -1.780 175.019 176.870 -0.119 0.000 1.104 91 L CA -1.839 52.847 54.840 -0.257 0.000 0.800 91 L CB 0.194 42.034 42.059 -0.365 0.000 1.241 91 L HN 0.425 nan 8.230 nan 0.000 0.472 92 P HA 0.133 nan 4.420 nan 0.000 0.270 92 P C -0.931 176.344 177.300 -0.042 0.000 1.223 92 P CA -0.394 62.687 63.100 -0.031 0.000 0.785 92 P CB 0.398 32.097 31.700 -0.002 0.000 0.923 93 R N 2.389 122.872 120.500 -0.028 0.000 2.643 93 R HA 0.220 4.560 4.340 0.001 0.000 0.270 93 R C -1.965 174.321 176.300 -0.022 0.000 1.061 93 R CA -1.503 54.579 56.100 -0.030 0.000 1.107 93 R CB -0.961 29.325 30.300 -0.022 0.000 0.999 93 R HN 0.453 nan 8.270 nan 0.000 0.460 94 P HA 0.097 nan 4.420 nan 0.000 0.274 94 P C -0.642 176.649 177.300 -0.015 0.000 1.246 94 P CA -0.395 62.693 63.100 -0.019 0.000 0.795 94 P CB 0.584 32.266 31.700 -0.030 0.000 1.006 95 D N 0.103 120.503 120.400 -0.000 0.000 2.357 95 D HA 0.184 4.824 4.640 0.001 0.000 0.242 95 D C 0.199 176.418 176.300 -0.135 0.000 1.153 95 D CA 0.593 54.588 54.000 -0.009 0.000 0.918 95 D CB 0.290 41.154 40.800 0.108 0.000 1.181 95 D HN 0.127 nan 8.370 nan 0.000 0.435 96 K N 0.605 120.870 120.400 -0.225 0.000 2.293 96 K HA 0.642 4.962 4.320 0.001 0.000 0.267 96 K C -0.555 175.673 176.600 -0.620 0.000 1.010 96 K CA -0.439 55.681 56.287 -0.278 0.000 0.875 96 K CB 0.686 33.094 32.500 -0.154 0.000 1.106 96 K HN 0.520 nan 8.250 nan 0.000 0.450 97 G N 3.334 111.810 108.800 -0.539 0.000 2.326 97 G HA2 -0.007 3.954 3.960 0.001 0.000 0.478 97 G HA3 -0.007 3.954 3.960 0.001 0.000 0.478 97 G C -0.423 174.289 174.900 -0.313 0.000 1.551 97 G CA -0.298 44.445 45.100 -0.594 0.000 0.946 97 G HN 0.574 nan 8.290 nan 0.000 0.671 98 K N 0.414 120.734 120.400 -0.133 0.000 2.367 98 K HA 0.322 4.643 4.320 0.001 0.000 0.194 98 K C 1.094 177.653 176.600 -0.068 0.000 1.027 98 K CA -0.317 55.925 56.287 -0.076 0.000 1.075 98 K CB 0.206 32.671 32.500 -0.057 0.000 0.845 98 K HN 0.366 nan 8.250 nan 0.000 0.529 99 M N 2.096 121.644 119.600 -0.086 0.000 2.252 99 M HA 0.009 4.489 4.480 0.001 0.000 0.321 99 M C 1.468 177.586 176.300 -0.304 0.000 1.070 99 M CA 0.537 55.679 55.300 -0.263 0.000 1.143 99 M CB 0.361 32.570 32.600 -0.651 0.000 1.498 99 M HN 0.233 nan 8.290 nan 0.000 0.445 100 R N 2.234 122.628 120.500 -0.177 0.000 2.117 100 R HA -0.203 4.137 4.340 0.001 0.000 0.243 100 R C 1.904 178.165 176.300 -0.065 0.000 1.143 100 R CA 2.242 58.299 56.100 -0.071 0.000 0.968 100 R CB -0.354 29.953 30.300 0.012 0.000 0.863 100 R HN 0.694 nan 8.270 nan 0.000 0.444 101 F N -1.279 118.631 119.950 -0.068 0.000 2.365 101 F HA -0.085 4.442 4.527 0.001 0.000 0.300 101 F C 1.766 177.498 175.800 -0.114 0.000 1.090 101 F CA 0.903 58.835 58.000 -0.113 0.000 1.408 101 F CB -0.683 38.215 39.000 -0.171 0.000 1.060 101 F HN 0.030 nan 8.300 nan 0.000 0.534 102 H N 1.402 120.269 119.070 -0.340 0.000 2.395 102 H HA 0.021 4.578 4.556 0.001 0.000 0.299 102 H C 1.884 177.179 175.328 -0.056 0.000 1.070 102 H CA 1.482 57.433 56.048 -0.162 0.000 1.356 102 H CB -0.168 29.420 29.762 -0.290 0.000 1.401 102 H HN 0.394 nan 8.280 nan 0.000 0.524 103 K N 0.433 120.860 120.400 0.046 0.000 2.057 103 K HA -0.065 4.256 4.320 0.001 0.000 0.207 103 K C 2.308 178.943 176.600 0.059 0.000 1.049 103 K CA 1.025 57.339 56.287 0.045 0.000 0.931 103 K CB 0.004 32.520 32.500 0.026 0.000 0.714 103 K HN 0.150 nan 8.250 nan 0.000 0.440 104 I N 1.264 121.873 120.570 0.065 0.000 2.208 104 I HA -0.300 3.870 4.170 0.001 0.000 0.245 104 I C 2.548 178.711 176.117 0.076 0.000 1.097 104 I CA 1.146 62.489 61.300 0.072 0.000 1.363 104 I CB -0.426 37.623 38.000 0.083 0.000 1.051 104 I HN 0.174 nan 8.210 nan 0.000 0.413 105 A N 0.949 123.829 122.820 0.099 0.000 1.902 105 A HA -0.208 4.113 4.320 0.001 0.000 0.217 105 A C 2.065 179.694 177.584 0.075 0.000 1.181 105 A CA 1.874 53.971 52.037 0.099 0.000 0.623 105 A CB -0.610 18.478 19.000 0.146 0.000 0.818 105 A HN 0.409 nan 8.150 nan 0.000 0.443 106 N N 0.164 118.905 118.700 0.069 0.000 2.106 106 N HA -0.109 4.631 4.740 0.001 0.000 0.188 106 N C 1.708 177.236 175.510 0.031 0.000 1.029 106 N CA 1.602 54.678 53.050 0.043 0.000 0.848 106 N CB -0.632 37.877 38.487 0.035 0.000 1.007 106 N HN 0.248 nan 8.380 nan 0.000 0.423 107 V N 1.670 121.608 119.914 0.038 0.000 2.407 107 V HA -0.198 3.922 4.120 0.001 0.000 0.248 107 V C 1.720 177.833 176.094 0.032 0.000 1.055 107 V CA 1.447 63.764 62.300 0.029 0.000 1.049 107 V CB -0.711 31.136 31.823 0.039 0.000 0.662 107 V HN 0.358 nan 8.190 nan 0.000 0.455 108 N N -0.382 118.343 118.700 0.042 0.000 2.244 108 N HA -0.161 4.579 4.740 0.001 0.000 0.183 108 N C 1.843 177.382 175.510 0.049 0.000 1.016 108 N CA 0.951 54.027 53.050 0.044 0.000 0.866 108 N CB -0.095 38.419 38.487 0.046 0.000 0.980 108 N HN 0.498 nan 8.380 nan 0.000 0.430 109 K N 0.595 121.022 120.400 0.045 0.000 2.057 109 K HA -0.035 4.285 4.320 0.001 0.000 0.206 109 K C 2.109 178.749 176.600 0.066 0.000 1.050 109 K CA 1.121 57.437 56.287 0.049 0.000 0.935 109 K CB -0.054 32.460 32.500 0.024 0.000 0.715 109 K HN 0.140 nan 8.250 nan 0.000 0.439 110 A N 1.444 124.286 122.820 0.038 0.000 1.873 110 A HA -0.121 4.200 4.320 0.001 0.000 0.215 110 A C 2.126 179.770 177.584 0.101 0.000 1.186 110 A CA 1.226 53.289 52.037 0.043 0.000 0.616 110 A CB -0.659 18.325 19.000 -0.026 0.000 0.823 110 A HN 0.141 nan 8.150 nan 0.000 0.442 111 L N -0.499 120.761 121.223 0.063 0.000 2.046 111 L HA -0.182 4.159 4.340 0.001 0.000 0.208 111 L C 2.032 178.942 176.870 0.066 0.000 1.077 111 L CA 1.400 56.273 54.840 0.056 0.000 0.747 111 L CB -0.746 41.335 42.059 0.036 0.000 0.896 111 L HN 0.299 nan 8.230 nan 0.000 0.432 112 D N -0.209 120.238 120.400 0.078 0.000 2.144 112 D HA -0.207 4.434 4.640 0.001 0.000 0.199 112 D C 1.890 178.247 176.300 0.096 0.000 0.984 112 D CA 1.123 55.166 54.000 0.070 0.000 0.834 112 D CB -0.183 40.660 40.800 0.071 0.000 0.955 112 D HN 0.198 nan 8.370 nan 0.000 0.465 113 F N 1.394 121.349 119.950 0.008 0.000 2.102 113 F HA -0.107 4.421 4.527 0.001 0.000 0.298 113 F C 2.139 177.972 175.800 0.054 0.000 1.105 113 F CA 1.048 59.062 58.000 0.023 0.000 1.239 113 F CB -0.312 38.695 39.000 0.011 0.000 0.991 113 F HN -0.141 nan 8.300 nan 0.000 0.474 114 I N 0.307 120.914 120.570 0.062 0.000 2.208 114 I HA -0.321 3.850 4.170 0.001 0.000 0.245 114 I C 2.674 178.725 176.117 -0.110 0.000 1.097 114 I CA 1.286 62.585 61.300 -0.002 0.000 1.363 114 I CB -0.994 37.056 38.000 0.084 0.000 1.051 114 I HN 0.235 nan 8.210 nan 0.000 0.413 115 A N 0.668 123.446 122.820 -0.069 0.000 1.972 115 A HA -0.216 4.104 4.320 0.001 0.000 0.219 115 A C 2.438 179.950 177.584 -0.120 0.000 1.169 115 A CA 2.001 53.992 52.037 -0.078 0.000 0.635 115 A CB -0.794 18.184 19.000 -0.037 0.000 0.810 115 A HN 0.540 nan 8.150 nan 0.000 0.446 116 S N -0.881 114.725 115.700 -0.157 0.000 2.507 116 S HA -0.032 4.439 4.470 0.001 0.000 0.235 116 S C 1.139 175.598 174.600 -0.236 0.000 0.988 116 S CA 0.968 59.064 58.200 -0.175 0.000 0.944 116 S CB -0.100 62.997 63.200 -0.172 0.000 0.762 116 S HN 0.361 nan 8.310 nan 0.000 0.526 117 K N 0.925 121.145 120.400 -0.300 0.000 2.500 117 K HA 0.329 4.649 4.320 0.001 0.000 0.206 117 K C 1.276 177.723 176.600 -0.256 0.000 1.034 117 K CA 0.398 56.489 56.287 -0.326 0.000 1.179 117 K CB -0.256 31.964 32.500 -0.466 0.000 0.884 117 K HN 0.543 nan 8.250 nan 0.000 0.493 118 G N 0.516 109.205 108.800 -0.185 0.000 2.179 118 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 118 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 118 G C 0.225 175.044 174.900 -0.135 0.000 0.977 118 G CA 0.169 45.181 45.100 -0.146 0.000 0.641 118 G HN 0.167 nan 8.290 nan 0.000 0.533 119 V N 1.473 121.298 119.914 -0.149 0.000 2.479 119 V HA 0.302 4.422 4.120 0.001 0.000 0.281 119 V C 0.975 177.021 176.094 -0.080 0.000 1.031 119 V CA 0.366 62.593 62.300 -0.122 0.000 1.038 119 V CB 1.508 33.257 31.823 -0.123 0.000 0.981 119 V HN 0.360 nan 8.190 nan 0.000 0.478 120 K N 6.252 126.614 120.400 -0.064 0.000 2.231 120 K HA 0.368 4.688 4.320 0.001 0.000 0.275 120 K C -0.520 176.065 176.600 -0.025 0.000 1.105 120 K CA -0.482 55.781 56.287 -0.040 0.000 0.931 120 K CB 0.153 32.633 32.500 -0.033 0.000 1.296 120 K HN 0.617 nan 8.250 nan 0.000 0.446 121 L N 5.147 126.359 121.223 -0.018 0.000 2.410 121 L HA 0.126 4.466 4.340 0.001 0.000 0.273 121 L C -0.019 176.854 176.870 0.005 0.000 1.144 121 L CA -0.569 54.269 54.840 -0.003 0.000 0.863 121 L CB 0.660 42.721 42.059 0.002 0.000 1.140 121 L HN 0.351 nan 8.230 nan 0.000 0.463 122 V N 0.355 120.278 119.914 0.015 0.000 2.444 122 V HA 0.510 4.631 4.120 0.001 0.000 0.294 122 V C 0.623 176.733 176.094 0.027 0.000 1.022 122 V CA 0.092 62.403 62.300 0.018 0.000 0.850 122 V CB 1.308 33.141 31.823 0.017 0.000 0.992 122 V HN 0.938 nan 8.190 nan 0.000 0.426 123 S N 3.482 119.197 115.700 0.025 0.000 2.156 123 S HA -0.233 4.237 4.470 0.001 0.000 0.234 123 S C 0.412 175.035 174.600 0.038 0.000 1.141 123 S CA 1.468 59.687 58.200 0.031 0.000 1.592 123 S CB -1.634 61.587 63.200 0.035 0.000 2.054 123 S HN 0.957 nan 8.310 nan 0.000 0.586 124 I N 2.570 123.164 120.570 0.040 0.000 2.664 124 I HA 0.379 4.550 4.170 0.001 0.000 0.284 124 I C 1.020 177.160 176.117 0.038 0.000 1.154 124 I CA 0.709 62.036 61.300 0.045 0.000 1.402 124 I CB 0.207 38.234 38.000 0.045 0.000 1.395 124 I HN 0.423 nan 8.210 nan 0.000 0.545 125 G N 3.817 112.643 108.800 0.042 0.000 2.495 125 G HA2 0.529 4.489 3.960 0.001 0.000 0.318 125 G HA3 0.529 4.489 3.960 0.001 0.000 0.318 125 G C 0.560 175.485 174.900 0.042 0.000 1.257 125 G CA -0.155 44.968 45.100 0.038 0.000 0.962 125 G HN 0.714 nan 8.290 nan 0.000 0.483 126 A N 1.412 124.256 122.820 0.040 0.000 1.908 126 A HA -0.064 4.256 4.320 0.001 0.000 0.218 126 A C 2.079 179.692 177.584 0.048 0.000 1.181 126 A CA 2.263 54.326 52.037 0.044 0.000 0.627 126 A CB -0.369 18.658 19.000 0.044 0.000 0.818 126 A HN 0.614 nan 8.150 nan 0.000 0.445 127 E N 0.193 120.421 120.200 0.045 0.000 2.085 127 E HA -0.173 4.177 4.350 0.001 0.000 0.194 127 E C 2.043 178.671 176.600 0.048 0.000 0.994 127 E CA 1.446 57.873 56.400 0.046 0.000 0.801 127 E CB -0.191 29.533 29.700 0.040 0.000 0.743 127 E HN 0.593 nan 8.360 nan 0.000 0.453 128 E N 0.035 120.265 120.200 0.049 0.000 2.072 128 E HA -0.127 4.223 4.350 0.001 0.000 0.191 128 E C 2.067 178.705 176.600 0.063 0.000 0.985 128 E CA 0.617 57.049 56.400 0.054 0.000 0.801 128 E CB -0.138 29.596 29.700 0.056 0.000 0.750 128 E HN 0.258 nan 8.360 nan 0.000 0.452 129 I N 0.788 121.398 120.570 0.067 0.000 2.226 129 I HA -0.188 3.983 4.170 0.001 0.000 0.245 129 I C 2.488 178.653 176.117 0.081 0.000 1.100 129 I CA 0.768 62.116 61.300 0.081 0.000 1.374 129 I CB -1.172 36.873 38.000 0.074 0.000 1.057 129 I HN -0.072 nan 8.210 nan 0.000 0.413 130 V N 0.945 120.899 119.914 0.066 0.000 2.307 130 V HA -0.228 3.892 4.120 0.001 0.000 0.245 130 V C 2.022 178.147 176.094 0.052 0.000 1.045 130 V CA 1.814 64.150 62.300 0.060 0.000 1.024 130 V CB -0.571 31.283 31.823 0.052 0.000 0.651 130 V HN 0.321 nan 8.190 nan 0.000 0.449 131 D N 0.036 120.465 120.400 0.048 0.000 2.317 131 D HA 0.197 4.837 4.640 0.001 0.000 0.211 131 D C 1.097 177.422 176.300 0.041 0.000 0.966 131 D CA 1.361 55.385 54.000 0.040 0.000 0.876 131 D CB 0.334 41.157 40.800 0.037 0.000 0.927 131 D HN 0.549 nan 8.370 nan 0.000 0.519 132 G N 1.210 110.041 108.800 0.051 0.000 3.438 132 G HA2 -0.086 3.874 3.960 0.001 0.000 0.684 132 G HA3 -0.086 3.874 3.960 0.001 0.000 0.684 132 G C -0.949 173.983 174.900 0.054 0.000 1.192 132 G CA -0.768 44.363 45.100 0.051 0.000 1.013 132 G HN 0.154 nan 8.290 nan 0.000 0.530 133 N N 1.813 120.553 118.700 0.066 0.000 3.049 133 N HA 0.134 4.874 4.740 0.001 0.000 0.241 133 N C 0.875 176.438 175.510 0.088 0.000 1.323 133 N CA -0.532 52.561 53.050 0.071 0.000 0.824 133 N CB 1.278 39.811 38.487 0.076 0.000 1.557 133 N HN 0.685 nan 8.380 nan 0.000 0.612 134 L N 4.516 125.782 121.223 0.071 0.000 2.012 134 L HA 0.026 4.367 4.340 0.001 0.000 0.210 134 L C 1.917 178.856 176.870 0.116 0.000 1.073 134 L CA 2.060 56.944 54.840 0.072 0.000 0.748 134 L CB -0.259 41.807 42.059 0.011 0.000 0.891 134 L HN 0.501 nan 8.230 nan 0.000 0.431 135 K N -1.044 119.437 120.400 0.135 0.000 2.063 135 K HA -0.235 4.086 4.320 0.001 0.000 0.208 135 K C 2.170 178.910 176.600 0.235 0.000 1.048 135 K CA 2.110 58.544 56.287 0.245 0.000 0.928 135 K CB -0.332 32.331 32.500 0.272 0.000 0.713 135 K HN 0.426 nan 8.250 nan 0.000 0.442 136 M N 0.624 120.325 119.600 0.169 0.000 2.175 136 M HA -0.158 4.322 4.480 0.001 0.000 0.264 136 M C 1.689 178.088 176.300 0.165 0.000 1.063 136 M CA 1.593 56.983 55.300 0.149 0.000 1.119 136 M CB -0.042 32.624 32.600 0.111 0.000 1.377 136 M HN 0.045 nan 8.290 nan 0.000 0.415 137 T N 1.457 116.115 114.554 0.173 0.000 2.777 137 T HA -0.100 4.251 4.350 0.001 0.000 0.266 137 T C 1.728 176.584 174.700 0.261 0.000 1.040 137 T CA 1.403 63.621 62.100 0.198 0.000 1.141 137 T CB -0.363 68.631 68.868 0.211 0.000 0.868 137 T HN 0.385 nan 8.240 nan 0.000 0.444 138 L N 0.685 122.094 121.223 0.309 0.000 2.083 138 L HA -0.012 4.328 4.340 0.001 0.000 0.209 138 L C 3.009 180.174 176.870 0.492 0.000 1.083 138 L CA 1.324 56.446 54.840 0.470 0.000 0.752 138 L CB -0.975 41.331 42.059 0.412 0.000 0.899 138 L HN 0.358 nan 8.230 nan 0.000 0.433 139 G N -0.345 108.670 108.800 0.359 0.000 2.422 139 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 139 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 139 G C 1.645 176.684 174.900 0.231 0.000 1.146 139 G CA 0.828 46.114 45.100 0.310 0.000 0.769 139 G HN 0.276 nan 8.290 nan 0.000 0.547 140 M N 0.159 119.857 119.600 0.163 0.000 2.099 140 M HA -0.015 4.466 4.480 0.001 0.000 0.262 140 M C 2.261 178.570 176.300 0.016 0.000 1.067 140 M CA 1.414 56.758 55.300 0.073 0.000 1.124 140 M CB -0.152 32.480 32.600 0.053 0.000 1.353 140 M HN 0.089 nan 8.290 nan 0.000 0.410 141 I N -0.110 120.487 120.570 0.046 0.000 2.286 141 I HA -0.313 3.857 4.170 0.001 0.000 0.248 141 I C 2.347 178.281 176.117 -0.305 0.000 1.115 141 I CA 1.372 62.623 61.300 -0.081 0.000 1.392 141 I CB -1.764 36.266 38.000 0.051 0.000 1.065 141 I HN 0.709 nan 8.210 nan 0.000 0.418 142 W N 1.680 122.736 121.300 -0.406 0.000 2.358 142 W HA -0.268 4.392 4.660 0.000 0.000 0.303 142 W C 2.403 178.755 176.519 -0.279 0.000 1.208 142 W CA 1.748 58.802 57.345 -0.484 0.000 1.274 142 W CB -0.305 29.090 29.460 -0.109 0.000 1.138 142 W HN 0.093 nan 8.180 nan 0.000 0.515 143 T N 1.390 115.739 114.554 -0.342 0.000 2.759 143 T HA -0.208 4.142 4.350 0.001 0.000 0.269 143 T C 1.807 176.290 174.700 -0.362 0.000 1.042 143 T CA 2.036 63.903 62.100 -0.390 0.000 1.140 143 T CB -0.321 68.463 68.868 -0.140 0.000 0.864 143 T HN 0.180 nan 8.240 nan 0.000 0.455 144 I N 0.161 120.580 120.570 -0.252 0.000 2.202 144 I HA -0.084 4.086 4.170 0.001 0.000 0.242 144 I C 2.254 178.258 176.117 -0.188 0.000 1.091 144 I CA 1.157 62.417 61.300 -0.067 0.000 1.368 144 I CB -0.293 37.670 38.000 -0.061 0.000 1.058 144 I HN 0.265 nan 8.210 nan 0.000 0.410 145 I N 0.219 120.410 120.570 -0.632 0.000 2.163 145 I HA -0.310 3.860 4.170 0.001 0.000 0.243 145 I C 2.528 178.222 176.117 -0.704 0.000 1.085 145 I CA 1.218 61.964 61.300 -0.924 0.000 1.347 145 I CB -0.293 36.971 38.000 -1.227 0.000 1.044 145 I HN 0.237 nan 8.210 nan 0.000 0.408 146 L N 1.030 121.647 121.223 -1.009 0.000 2.017 146 L HA -0.216 4.124 4.340 0.001 0.000 0.208 146 L C 2.607 179.200 176.870 -0.462 0.000 1.073 146 L CA 1.880 56.202 54.840 -0.864 0.000 0.745 146 L CB -0.667 40.727 42.059 -1.109 0.000 0.894 146 L HN 0.075 nan 8.230 nan 0.000 0.432 147 R N -0.971 119.288 120.500 -0.402 0.000 2.066 147 R HA -0.120 4.221 4.340 0.001 0.000 0.232 147 R C 1.935 177.964 176.300 -0.451 0.000 1.131 147 R CA 2.030 57.877 56.100 -0.421 0.000 0.955 147 R CB -0.701 29.289 30.300 -0.516 0.000 0.851 147 R HN 0.408 nan 8.270 nan 0.000 0.432 148 F N -1.203 118.652 119.950 -0.159 0.000 2.698 148 F HA 0.358 4.885 4.527 0.001 0.000 0.295 148 F C 1.844 177.627 175.800 -0.028 0.000 1.124 148 F CA 0.573 58.529 58.000 -0.073 0.000 1.426 148 F CB 0.257 39.243 39.000 -0.023 0.000 1.120 148 F HN 0.176 nan 8.300 nan 0.000 0.583 149 A N -1.152 121.739 122.820 0.120 0.000 2.287 149 A HA 0.382 4.702 4.320 0.001 0.000 0.214 149 A C 1.626 179.326 177.584 0.193 0.000 1.228 149 A CA 0.303 52.462 52.037 0.204 0.000 0.939 149 A CB -0.029 19.142 19.000 0.285 0.000 0.992 149 A HN 0.294 nan 8.150 nan 0.000 0.502 150 I N -1.997 118.554 120.570 -0.032 0.000 4.033 150 I HA 0.011 4.181 4.170 0.001 0.000 0.296 150 I C 2.255 178.300 176.117 -0.120 0.000 1.210 150 I CA 0.475 61.716 61.300 -0.098 0.000 1.341 150 I CB 0.017 37.921 38.000 -0.160 0.000 1.369 150 I HN 0.338 nan 8.210 nan 0.000 0.453 151 Q N 1.465 121.174 119.800 -0.150 0.000 2.133 151 Q HA -0.271 4.069 4.340 0.001 0.000 0.208 151 Q C 0.899 176.836 176.000 -0.104 0.000 0.991 151 Q CA 2.131 57.849 55.803 -0.141 0.000 0.867 151 Q CB 0.075 28.698 28.738 -0.192 0.000 0.911 151 Q HN 0.434 nan 8.270 nan 0.000 0.417 152 D N -0.002 120.347 120.400 -0.085 0.000 2.349 152 D HA 0.073 4.713 4.640 0.001 0.000 0.224 152 D C 0.120 176.402 176.300 -0.030 0.000 1.029 152 D CA 0.235 54.205 54.000 -0.049 0.000 0.879 152 D CB 0.066 40.848 40.800 -0.030 0.000 0.906 152 D HN 0.337 nan 8.370 nan 0.000 0.528 153 I N 0.860 121.378 120.570 -0.087 0.000 2.618 153 I HA -0.043 4.127 4.170 0.001 0.000 0.284 153 I C 0.574 176.628 176.117 -0.105 0.000 1.146 153 I CA 0.471 61.660 61.300 -0.185 0.000 1.425 153 I CB 0.706 38.416 38.000 -0.483 0.000 1.383 153 I HN -0.216 nan 8.210 nan 0.000 0.562 154 S N 5.784 121.462 115.700 -0.037 0.000 2.677 154 S HA 0.621 5.091 4.470 0.001 0.000 0.283 154 S C -1.001 173.640 174.600 0.068 0.000 1.159 154 S CA -0.525 57.684 58.200 0.015 0.000 1.001 154 S CB 1.134 64.351 63.200 0.029 0.000 1.032 154 S HN 0.292 nan 8.310 nan 0.000 0.487 155 V N 4.802 124.765 119.914 0.082 0.000 2.525 155 V HA 0.495 4.615 4.120 0.001 0.000 0.299 155 V C -0.237 175.925 176.094 0.112 0.000 1.034 155 V CA -0.761 61.623 62.300 0.140 0.000 0.863 155 V CB 1.402 33.353 31.823 0.213 0.000 0.999 155 V HN 1.065 nan 8.190 nan 0.000 0.423 156 E N 3.619 123.881 120.200 0.103 0.000 2.183 156 E HA -0.256 4.094 4.350 0.001 0.000 0.196 156 E C 0.469 177.105 176.600 0.061 0.000 1.364 156 E CA 0.812 57.259 56.400 0.078 0.000 0.700 156 E CB -0.938 28.811 29.700 0.081 0.000 1.106 156 E HN 0.957 nan 8.360 nan 0.000 0.347 157 E N -2.485 117.747 120.200 0.053 0.000 3.170 157 E HA -0.226 4.125 4.350 0.001 0.000 0.284 157 E C -0.597 176.026 176.600 0.039 0.000 0.967 157 E CA 1.231 57.655 56.400 0.040 0.000 0.919 157 E CB -1.141 28.580 29.700 0.034 0.000 1.469 157 E HN 0.358 nan 8.360 nan 0.000 0.444 158 T N 0.512 115.094 114.554 0.047 0.000 2.812 158 T HA 0.479 4.829 4.350 0.001 0.000 0.282 158 T C -0.176 174.546 174.700 0.038 0.000 0.990 158 T CA -0.214 61.914 62.100 0.047 0.000 0.960 158 T CB 1.718 70.624 68.868 0.063 0.000 0.948 158 T HN 0.212 nan 8.240 nan 0.000 0.438 159 S N 2.158 117.872 115.700 0.024 0.000 2.726 159 S HA 0.932 5.402 4.470 0.001 0.000 0.308 159 S C 0.731 175.331 174.600 -0.000 0.000 1.115 159 S CA -0.141 58.060 58.200 0.001 0.000 0.965 159 S CB 1.427 64.621 63.200 -0.009 0.000 1.145 159 S HN 1.603 nan 8.310 nan 0.000 0.532 160 A N 1.770 124.568 122.820 -0.036 0.000 5.584 160 A HA -0.335 3.985 4.320 0.001 0.000 0.303 160 A C 1.558 179.148 177.584 0.009 0.000 1.923 160 A CA 1.763 53.776 52.037 -0.039 0.000 0.717 160 A CB -2.249 16.736 19.000 -0.026 0.000 1.281 160 A HN 1.311 nan 8.150 nan 0.000 0.379 161 K N -0.566 119.872 120.400 0.064 0.000 2.020 161 K HA -0.266 4.054 4.320 0.001 0.000 0.212 161 K C 1.768 178.534 176.600 0.275 0.000 1.050 161 K CA 2.528 58.923 56.287 0.179 0.000 0.929 161 K CB -0.313 32.316 32.500 0.214 0.000 0.714 161 K HN 0.609 nan 8.250 nan 0.000 0.443 162 E N -0.345 119.961 120.200 0.177 0.000 2.110 162 E HA -0.102 4.249 4.350 0.001 0.000 0.193 162 E C 1.885 178.570 176.600 0.142 0.000 0.988 162 E CA 1.332 57.822 56.400 0.150 0.000 0.804 162 E CB -0.451 29.307 29.700 0.096 0.000 0.745 162 E HN 0.577 nan 8.360 nan 0.000 0.458 163 G N 0.513 109.376 108.800 0.104 0.000 2.394 163 G HA2 -0.207 3.753 3.960 0.001 0.000 0.215 163 G HA3 -0.207 3.753 3.960 0.001 0.000 0.215 163 G C 1.493 176.470 174.900 0.129 0.000 1.165 163 G CA 0.587 45.738 45.100 0.085 0.000 0.784 163 G HN 0.235 nan 8.290 nan 0.000 0.535 164 L N 0.125 121.421 121.223 0.121 0.000 2.046 164 L HA 0.107 4.447 4.340 0.001 0.000 0.208 164 L C 2.510 179.704 176.870 0.541 0.000 1.077 164 L CA 1.379 56.349 54.840 0.217 0.000 0.747 164 L CB -0.510 41.637 42.059 0.146 0.000 0.896 164 L HN 0.185 nan 8.230 nan 0.000 0.432 165 L N -1.086 120.428 121.223 0.486 0.000 2.017 165 L HA -0.163 4.177 4.340 0.001 0.000 0.208 165 L C 2.315 179.292 176.870 0.178 0.000 1.073 165 L CA 1.741 56.693 54.840 0.186 0.000 0.745 165 L CB -0.799 41.205 42.059 -0.091 0.000 0.894 165 L HN 0.373 nan 8.230 nan 0.000 0.432 166 L N -1.270 120.065 121.223 0.187 0.000 2.042 166 L HA -0.225 4.115 4.340 0.001 0.000 0.210 166 L C 2.223 179.232 176.870 0.232 0.000 1.076 166 L CA 2.011 56.946 54.840 0.159 0.000 0.749 166 L CB -1.062 41.083 42.059 0.142 0.000 0.893 166 L HN 0.582 nan 8.230 nan 0.000 0.432 167 W N -0.345 121.043 121.300 0.147 0.000 2.335 167 W HA -0.260 4.400 4.660 0.000 0.000 0.311 167 W C 2.614 179.267 176.519 0.224 0.000 1.213 167 W CA 2.216 59.687 57.345 0.210 0.000 1.274 167 W CB -0.762 28.876 29.460 0.297 0.000 1.148 167 W HN 0.228 nan 8.180 nan 0.000 0.498 168 C N 0.409 119.891 119.300 0.304 0.000 2.413 168 C HA -0.223 4.237 4.460 0.001 0.000 0.276 168 C C 2.582 177.535 174.990 -0.062 0.000 1.248 168 C CA 1.622 60.694 59.018 0.089 0.000 1.742 168 C CB -1.353 26.648 27.740 0.435 0.000 2.017 168 C HN 0.474 nan 8.230 nan 0.000 0.481 169 Q N -0.021 119.771 119.800 -0.013 0.000 2.119 169 Q HA -0.119 4.221 4.340 0.001 0.000 0.201 169 Q C 2.523 178.479 176.000 -0.073 0.000 0.972 169 Q CA 1.055 56.823 55.803 -0.058 0.000 0.847 169 Q CB -0.158 28.560 28.738 -0.034 0.000 0.903 169 Q HN 0.557 nan 8.270 nan 0.000 0.433 170 R N 0.799 121.259 120.500 -0.067 0.000 2.075 170 R HA -0.049 4.291 4.340 0.001 0.000 0.232 170 R C 1.951 178.164 176.300 -0.145 0.000 1.126 170 R CA 1.028 57.081 56.100 -0.079 0.000 0.963 170 R CB -0.270 30.009 30.300 -0.035 0.000 0.858 170 R HN 0.143 nan 8.270 nan 0.000 0.435 171 K N 0.128 120.370 120.400 -0.263 0.000 2.155 171 K HA -0.025 4.295 4.320 0.001 0.000 0.203 171 K C 1.789 178.307 176.600 -0.136 0.000 1.052 171 K CA 1.630 57.740 56.287 -0.294 0.000 0.948 171 K CB -0.352 31.840 32.500 -0.513 0.000 0.728 171 K HN 0.384 nan 8.250 nan 0.000 0.448 172 T N -2.292 112.192 114.554 -0.117 0.000 3.086 172 T HA 0.324 4.674 4.350 0.001 0.000 0.250 172 T C 1.868 176.619 174.700 0.086 0.000 1.074 172 T CA 0.475 62.564 62.100 -0.018 0.000 0.988 172 T CB 0.305 69.069 68.868 -0.174 0.000 0.988 172 T HN 0.041 nan 8.240 nan 0.000 0.530 173 A N 3.081 125.898 122.820 -0.005 0.000 1.917 173 A HA 0.016 4.336 4.320 0.001 0.000 0.219 173 A C 0.305 177.851 177.584 -0.064 0.000 1.182 173 A CA 1.306 53.321 52.037 -0.038 0.000 0.633 173 A CB -1.737 17.227 19.000 -0.060 0.000 0.819 173 A HN 0.517 nan 8.150 nan 0.000 0.448 174 P HA -0.051 nan 4.420 nan 0.000 0.226 174 P C -0.555 176.458 177.300 -0.477 0.000 1.153 174 P CA 0.658 63.552 63.100 -0.344 0.000 0.777 174 P CB -0.091 31.306 31.700 -0.505 0.000 0.794 175 Y N -0.311 119.890 120.300 -0.166 0.000 2.477 175 Y HA 0.202 4.752 4.550 0.001 0.000 0.349 175 Y C 1.675 177.526 175.900 -0.081 0.000 0.977 175 Y CA -0.706 57.299 58.100 -0.158 0.000 1.214 175 Y CB 0.382 38.683 38.460 -0.266 0.000 1.124 175 Y HN -0.255 nan 8.280 nan 0.000 0.521 176 R N 1.720 122.239 120.500 0.030 0.000 2.152 176 R HA -0.129 4.212 4.340 0.001 0.000 0.232 176 R C 0.785 177.107 176.300 0.038 0.000 1.117 176 R CA 1.009 57.119 56.100 0.017 0.000 0.981 176 R CB -0.345 29.953 30.300 -0.004 0.000 0.870 176 R HN 0.747 nan 8.270 nan 0.000 0.451 177 N N -0.114 118.640 118.700 0.090 0.000 2.313 177 N HA 0.011 4.752 4.740 0.001 0.000 0.207 177 N C -0.257 175.275 175.510 0.037 0.000 1.141 177 N CA -0.034 53.052 53.050 0.059 0.000 0.830 177 N CB 0.309 38.836 38.487 0.067 0.000 1.008 177 N HN -0.166 nan 8.380 nan 0.000 0.481 178 V N 0.813 120.744 119.914 0.029 0.000 2.680 178 V HA 0.459 4.579 4.120 0.001 0.000 0.309 178 V C -0.773 175.267 176.094 -0.090 0.000 1.052 178 V CA -0.954 61.314 62.300 -0.053 0.000 0.908 178 V CB 1.814 33.597 31.823 -0.067 0.000 1.001 178 V HN 0.281 nan 8.190 nan 0.000 0.431 179 N N 2.760 121.366 118.700 -0.157 0.000 2.732 179 N HA 0.233 4.973 4.740 0.001 0.000 0.247 179 N C -1.289 174.086 175.510 -0.225 0.000 1.305 179 N CA -0.186 52.774 53.050 -0.150 0.000 0.762 179 N CB 1.372 39.798 38.487 -0.102 0.000 1.361 179 N HN 0.325 nan 8.380 nan 0.000 0.545 180 V N 3.267 123.015 119.914 -0.277 0.000 2.439 180 V HA 0.210 4.330 4.120 0.001 0.000 0.271 180 V C 0.612 176.569 176.094 -0.229 0.000 1.040 180 V CA 0.288 62.377 62.300 -0.353 0.000 1.002 180 V CB 1.302 32.899 31.823 -0.377 0.000 1.000 180 V HN 0.574 nan 8.190 nan 0.000 0.477 181 Q N 3.341 123.008 119.800 -0.222 0.000 2.113 181 Q HA 0.240 4.580 4.340 0.001 0.000 0.225 181 Q C -0.058 175.827 176.000 -0.191 0.000 0.786 181 Q CA 0.018 55.723 55.803 -0.163 0.000 0.989 181 Q CB 1.099 29.770 28.738 -0.112 0.000 1.174 181 Q HN 1.050 nan 8.270 nan 0.000 0.470 182 N N -2.109 116.434 118.700 -0.262 0.000 3.339 182 N HA 0.215 4.956 4.740 0.001 0.000 0.275 182 N C -1.088 174.294 175.510 -0.213 0.000 1.514 182 N CA -0.681 52.169 53.050 -0.334 0.000 0.879 182 N CB -0.237 37.898 38.487 -0.587 0.000 1.557 182 N HN -0.123 nan 8.380 nan 0.000 0.524 183 F N 0.218 120.177 119.950 0.015 0.000 2.837 183 F HA 0.384 4.911 4.527 0.000 0.000 0.298 183 F C 0.911 176.812 175.800 0.168 0.000 1.161 183 F CA -0.278 57.819 58.000 0.163 0.000 1.353 183 F CB -0.002 39.043 39.000 0.075 0.000 0.951 183 F HN 0.538 nan 8.300 nan 0.000 0.508 184 H N -3.786 115.564 119.070 0.466 0.000 5.026 184 H HA 0.075 4.631 4.556 0.001 0.000 0.093 184 H C 1.995 177.517 175.328 0.324 0.000 1.280 184 H CA 0.683 56.926 56.048 0.325 0.000 0.638 184 H CB -0.806 29.070 29.762 0.190 0.000 1.496 184 H HN -0.027 nan 8.280 nan 0.000 0.131 185 T N 0.223 115.052 114.554 0.459 0.000 2.778 185 T HA -0.122 4.229 4.350 0.001 0.000 0.269 185 T C 1.885 176.664 174.700 0.131 0.000 1.050 185 T CA 1.819 64.086 62.100 0.277 0.000 1.137 185 T CB -0.811 68.214 68.868 0.262 0.000 0.860 185 T HN 0.318 nan 8.240 nan 0.000 0.468 186 S N 0.308 116.026 115.700 0.030 0.000 2.469 186 S HA 0.010 4.481 4.470 0.001 0.000 0.238 186 S C 0.818 175.217 174.600 -0.336 0.000 0.998 186 S CA 0.822 58.899 58.200 -0.205 0.000 0.957 186 S CB -0.462 62.503 63.200 -0.391 0.000 0.764 186 S HN 0.828 nan 8.310 nan 0.000 0.514 187 W N 1.363 122.697 121.300 0.057 0.000 3.127 187 W HA 0.373 5.033 4.660 0.000 0.000 0.344 187 W C 1.663 178.238 176.519 0.093 0.000 1.151 187 W CA -0.843 56.557 57.345 0.090 0.000 1.765 187 W CB -0.054 29.500 29.460 0.156 0.000 1.085 187 W HN 0.099 nan 8.180 nan 0.000 0.596 188 K N 0.867 121.407 120.400 0.234 0.000 2.103 188 K HA -0.201 4.119 4.320 0.001 0.000 0.207 188 K C 1.210 177.873 176.600 0.106 0.000 1.048 188 K CA 1.959 58.348 56.287 0.170 0.000 0.930 188 K CB -0.306 32.272 32.500 0.129 0.000 0.716 188 K HN 0.177 nan 8.250 nan 0.000 0.444 189 D N -1.277 119.158 120.400 0.057 0.000 2.340 189 D HA 0.047 4.687 4.640 0.001 0.000 0.220 189 D C 1.090 177.389 176.300 -0.001 0.000 1.039 189 D CA 0.649 54.658 54.000 0.016 0.000 0.866 189 D CB 0.274 41.067 40.800 -0.012 0.000 0.913 189 D HN 0.258 nan 8.370 nan 0.000 0.523 190 G N 0.429 109.252 108.800 0.038 0.000 2.245 190 G HA2 -0.386 3.574 3.960 0.001 0.000 0.264 190 G HA3 -0.386 3.574 3.960 0.001 0.000 0.264 190 G C 1.072 175.973 174.900 0.002 0.000 0.985 190 G CA 0.599 45.711 45.100 0.019 0.000 0.625 190 G HN 0.430 nan 8.290 nan 0.000 0.536 191 L N 0.156 121.362 121.223 -0.028 0.000 2.093 191 L HA 0.086 4.426 4.340 0.001 0.000 0.208 191 L C 3.325 180.182 176.870 -0.021 0.000 1.085 191 L CA 1.688 56.518 54.840 -0.016 0.000 0.755 191 L CB -0.684 41.363 42.059 -0.020 0.000 0.904 191 L HN 0.417 nan 8.230 nan 0.000 0.435 192 A N 0.225 122.960 122.820 -0.142 0.000 1.902 192 A HA -0.173 4.147 4.320 0.001 0.000 0.217 192 A C 2.265 179.777 177.584 -0.120 0.000 1.181 192 A CA 1.455 53.293 52.037 -0.331 0.000 0.623 192 A CB -0.637 17.835 19.000 -0.879 0.000 0.818 192 A HN 0.347 nan 8.150 nan 0.000 0.443 193 L N -1.033 120.269 121.223 0.132 0.000 2.056 193 L HA -0.213 4.127 4.340 0.001 0.000 0.207 193 L C 2.705 179.620 176.870 0.075 0.000 1.078 193 L CA 1.154 56.113 54.840 0.198 0.000 0.749 193 L CB -0.526 41.696 42.059 0.271 0.000 0.901 193 L HN 0.492 nan 8.230 nan 0.000 0.433 194 C N -0.462 118.887 119.300 0.080 0.000 2.425 194 C HA -0.133 4.328 4.460 0.001 0.000 0.277 194 C C 3.101 178.137 174.990 0.077 0.000 1.280 194 C CA 0.730 59.822 59.018 0.124 0.000 1.744 194 C CB -0.989 26.825 27.740 0.124 0.000 1.989 194 C HN 0.615 nan 8.230 nan 0.000 0.491 195 A N -0.025 122.717 122.820 -0.130 0.000 1.898 195 A HA -0.111 4.209 4.320 0.001 0.000 0.216 195 A C 2.017 179.299 177.584 -0.505 0.000 1.181 195 A CA 1.423 52.968 52.037 -0.821 0.000 0.620 195 A CB -0.625 17.643 19.000 -1.221 0.000 0.819 195 A HN 0.473 nan 8.150 nan 0.000 0.442 196 L N 0.054 121.155 121.223 -0.204 0.000 2.042 196 L HA -0.137 4.204 4.340 0.001 0.000 0.210 196 L C 2.230 179.209 176.870 0.183 0.000 1.076 196 L CA 1.769 56.597 54.840 -0.019 0.000 0.749 196 L CB -0.386 41.719 42.059 0.077 0.000 0.893 196 L HN 0.456 nan 8.230 nan 0.000 0.432 197 I N -1.663 119.038 120.570 0.218 0.000 2.233 197 I HA -0.296 3.875 4.170 0.001 0.000 0.243 197 I C 2.470 178.706 176.117 0.199 0.000 1.093 197 I CA 1.343 62.858 61.300 0.359 0.000 1.380 197 I CB -0.472 37.752 38.000 0.373 0.000 1.067 197 I HN 0.370 nan 8.210 nan 0.000 0.413 198 H N 1.065 120.152 119.070 0.028 0.000 2.387 198 H HA -0.215 4.341 4.556 0.000 0.000 0.299 198 H C 2.219 177.538 175.328 -0.014 0.000 1.099 198 H CA 1.699 57.751 56.048 0.008 0.000 1.315 198 H CB 0.025 29.768 29.762 -0.031 0.000 1.380 198 H HN -0.021 nan 8.280 nan 0.000 0.513 199 R N -0.371 120.103 120.500 -0.044 0.000 2.105 199 R HA -0.119 4.221 4.340 0.001 0.000 0.239 199 R C 1.527 177.594 176.300 -0.388 0.000 1.135 199 R CA 2.144 58.144 56.100 -0.166 0.000 0.967 199 R CB -0.462 29.703 30.300 -0.224 0.000 0.861 199 R HN 0.569 nan 8.270 nan 0.000 0.442 200 H N -1.327 117.531 119.070 -0.354 0.000 2.451 200 H HA 0.353 4.909 4.556 0.001 0.000 0.294 200 H C 0.137 175.295 175.328 -0.283 0.000 1.028 200 H CA 0.536 56.309 56.048 -0.458 0.000 1.349 200 H CB 0.521 29.605 29.762 -1.130 0.000 1.444 200 H HN -0.164 nan 8.280 nan 0.000 0.538 201 R N 1.436 121.886 120.500 -0.083 0.000 2.585 201 R HA 0.157 4.498 4.340 0.001 0.000 0.278 201 R C -2.310 173.924 176.300 -0.109 0.000 1.663 201 R CA -1.509 54.568 56.100 -0.040 0.000 1.592 201 R CB 0.723 31.073 30.300 0.083 0.000 1.200 201 R HN 0.289 nan 8.270 nan 0.000 0.611 202 P HA -0.157 nan 4.420 nan 0.000 0.225 202 P C 0.530 177.787 177.300 -0.072 0.000 1.148 202 P CA 1.071 63.916 63.100 -0.424 0.000 0.779 202 P CB 0.338 31.730 31.700 -0.514 0.000 0.780 203 D N 0.048 120.418 120.400 -0.049 0.000 2.312 203 D HA -0.090 4.550 4.640 0.001 0.000 0.211 203 D C 1.834 178.116 176.300 -0.029 0.000 0.964 203 D CA 0.581 54.573 54.000 -0.012 0.000 0.877 203 D CB -0.735 40.059 40.800 -0.010 0.000 0.924 203 D HN 0.262 nan 8.370 nan 0.000 0.515 204 L N -0.112 121.085 121.223 -0.044 0.000 2.446 204 L HA 0.323 4.663 4.340 0.001 0.000 0.219 204 L C 1.102 177.957 176.870 -0.026 0.000 1.116 204 L CA 0.126 54.888 54.840 -0.131 0.000 0.844 204 L CB 0.415 42.380 42.059 -0.156 0.000 0.970 204 L HN 0.039 nan 8.230 nan 0.000 0.457 205 I N -0.956 119.681 120.570 0.112 0.000 2.692 205 I HA 0.215 4.386 4.170 0.001 0.000 0.293 205 I C -1.307 174.939 176.117 0.214 0.000 1.200 205 I CA -0.639 60.757 61.300 0.160 0.000 1.036 205 I CB 2.375 40.497 38.000 0.204 0.000 1.258 205 I HN -0.141 nan 8.210 nan 0.000 0.421 206 D N 7.428 127.894 120.400 0.110 0.000 2.517 206 D HA 0.038 4.679 4.640 0.001 0.000 0.220 206 D C 0.547 176.859 176.300 0.019 0.000 1.158 206 D CA 0.089 54.138 54.000 0.082 0.000 0.992 206 D CB 0.490 41.315 40.800 0.041 0.000 1.058 206 D HN 0.549 nan 8.370 nan 0.000 0.516 207 Y N 2.369 122.576 120.300 -0.156 0.000 2.193 207 Y HA -0.307 4.243 4.550 0.000 0.000 0.285 207 Y C 2.297 178.119 175.900 -0.129 0.000 1.166 207 Y CA 1.865 59.824 58.100 -0.236 0.000 1.181 207 Y CB 0.118 38.237 38.460 -0.569 0.000 0.976 207 Y HN 0.387 nan 8.280 nan 0.000 0.520 208 A N -0.181 122.626 122.820 -0.022 0.000 2.076 208 A HA -0.232 4.088 4.320 0.001 0.000 0.220 208 A C 2.219 179.744 177.584 -0.099 0.000 1.160 208 A CA 1.807 53.823 52.037 -0.035 0.000 0.653 208 A CB -0.687 18.321 19.000 0.014 0.000 0.801 208 A HN 0.523 nan 8.150 nan 0.000 0.455 209 K N -0.445 119.890 120.400 -0.109 0.000 2.365 209 K HA 0.116 4.436 4.320 0.001 0.000 0.197 209 K C -0.043 176.470 176.600 -0.146 0.000 1.042 209 K CA -0.101 56.127 56.287 -0.098 0.000 0.987 209 K CB -0.239 32.225 32.500 -0.061 0.000 0.779 209 K HN 0.492 nan 8.250 nan 0.000 0.484 210 L N 2.710 123.781 121.223 -0.253 0.000 2.416 210 L HA 0.169 4.510 4.340 0.001 0.000 0.272 210 L C 0.024 176.751 176.870 -0.238 0.000 1.161 210 L CA -0.072 54.597 54.840 -0.285 0.000 0.845 210 L CB 0.710 42.484 42.059 -0.475 0.000 1.119 210 L HN 0.090 nan 8.230 nan 0.000 0.464 211 R N 1.977 122.381 120.500 -0.161 0.000 2.670 211 R HA 0.231 4.571 4.340 0.001 0.000 0.289 211 R C 0.432 176.673 176.300 -0.098 0.000 0.965 211 R CA -0.895 55.136 56.100 -0.115 0.000 0.899 211 R CB 2.266 32.519 30.300 -0.078 0.000 1.173 211 R HN 0.474 nan 8.270 nan 0.000 0.456 212 K N 1.410 121.764 120.400 -0.078 0.000 2.209 212 K HA -0.160 4.161 4.320 0.001 0.000 0.204 212 K C 0.675 177.249 176.600 -0.043 0.000 1.048 212 K CA 2.038 58.290 56.287 -0.058 0.000 0.940 212 K CB 0.136 32.611 32.500 -0.042 0.000 0.729 212 K HN 0.627 nan 8.250 nan 0.000 0.451 213 D N -0.200 120.176 120.400 -0.040 0.000 2.352 213 D HA -0.112 4.528 4.640 0.001 0.000 0.232 213 D C -0.141 176.141 176.300 -0.029 0.000 1.055 213 D CA 0.369 54.352 54.000 -0.029 0.000 0.891 213 D CB 0.060 40.846 40.800 -0.024 0.000 0.897 213 D HN 0.104 nan 8.370 nan 0.000 0.529 214 D N 0.281 120.657 120.400 -0.040 0.000 2.886 214 D HA 0.139 4.780 4.640 0.001 0.000 0.355 214 D C -1.532 174.741 176.300 -0.044 0.000 1.274 214 D CA -2.000 51.976 54.000 -0.039 0.000 0.836 214 D CB 0.953 41.725 40.800 -0.047 0.000 1.109 214 D HN -0.099 nan 8.370 nan 0.000 0.488 215 P HA -0.186 nan 4.420 nan 0.000 0.216 215 P C 1.717 178.994 177.300 -0.038 0.000 1.153 215 P CA 0.649 63.732 63.100 -0.028 0.000 0.858 215 P CB 0.547 32.246 31.700 -0.003 0.000 0.789 216 I N 0.149 120.705 120.570 -0.024 0.000 2.179 216 I HA -0.137 4.033 4.170 0.001 0.000 0.242 216 I C 2.745 178.828 176.117 -0.057 0.000 1.088 216 I CA 2.023 63.309 61.300 -0.024 0.000 1.357 216 I CB -2.168 35.833 38.000 0.002 0.000 1.051 216 I HN 0.039 nan 8.210 nan 0.000 0.409 217 G N 1.246 110.017 108.800 -0.049 0.000 2.418 217 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 217 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 217 G C 1.474 176.321 174.900 -0.088 0.000 1.158 217 G CA 0.531 45.599 45.100 -0.054 0.000 0.771 217 G HN 0.341 nan 8.290 nan 0.000 0.545 218 N N 0.660 119.299 118.700 -0.102 0.000 2.084 218 N HA -0.051 4.690 4.740 0.001 0.000 0.190 218 N C 2.300 177.697 175.510 -0.188 0.000 1.030 218 N CA 0.787 53.765 53.050 -0.121 0.000 0.849 218 N CB -0.500 37.922 38.487 -0.109 0.000 1.012 218 N HN 0.296 nan 8.380 nan 0.000 0.423 219 L N 1.110 122.169 121.223 -0.273 0.000 2.017 219 L HA -0.137 4.203 4.340 0.001 0.000 0.208 219 L C 1.918 178.182 176.870 -1.010 0.000 1.073 219 L CA 1.005 55.452 54.840 -0.655 0.000 0.745 219 L CB -0.448 41.281 42.059 -0.549 0.000 0.894 219 L HN 0.152 nan 8.230 nan 0.000 0.432 220 N N -0.728 117.680 118.700 -0.486 0.000 2.223 220 N HA -0.142 4.598 4.740 0.001 0.000 0.185 220 N C 1.810 177.286 175.510 -0.057 0.000 1.016 220 N CA 1.717 54.651 53.050 -0.193 0.000 0.863 220 N CB -0.343 38.139 38.487 -0.008 0.000 0.983 220 N HN 0.308 nan 8.380 nan 0.000 0.429 221 T N 0.976 115.486 114.554 -0.073 0.000 2.746 221 T HA -0.050 4.300 4.350 0.001 0.000 0.267 221 T C 1.968 176.717 174.700 0.082 0.000 1.039 221 T CA 1.350 63.462 62.100 0.019 0.000 1.142 221 T CB -0.219 68.646 68.868 -0.005 0.000 0.866 221 T HN 0.334 nan 8.240 nan 0.000 0.444 222 A N 1.114 123.950 122.820 0.027 0.000 1.898 222 A HA 0.029 4.349 4.320 0.001 0.000 0.216 222 A C 1.932 179.778 177.584 0.437 0.000 1.181 222 A CA 1.186 53.336 52.037 0.189 0.000 0.620 222 A CB -0.825 18.256 19.000 0.134 0.000 0.819 222 A HN 0.416 nan 8.150 nan 0.000 0.442 223 F N 0.456 120.590 119.950 0.308 0.000 2.102 223 F HA -0.103 4.425 4.527 0.001 0.000 0.298 223 F C 2.377 178.338 175.800 0.268 0.000 1.105 223 F CA 1.127 59.330 58.000 0.338 0.000 1.239 223 F CB -1.258 37.874 39.000 0.219 0.000 0.991 223 F HN 0.350 nan 8.300 nan 0.000 0.474 224 E N 0.076 120.515 120.200 0.399 0.000 2.051 224 E HA -0.147 4.204 4.350 0.001 0.000 0.192 224 E C 2.409 179.200 176.600 0.318 0.000 0.991 224 E CA 1.414 57.989 56.400 0.292 0.000 0.799 224 E CB -0.378 29.454 29.700 0.221 0.000 0.748 224 E HN 0.130 nan 8.360 nan 0.000 0.449 225 V N 1.356 121.470 119.914 0.332 0.000 2.343 225 V HA -0.285 3.836 4.120 0.001 0.000 0.247 225 V C 2.304 178.640 176.094 0.404 0.000 1.051 225 V CA 1.874 64.400 62.300 0.377 0.000 1.036 225 V CB -0.696 31.265 31.823 0.229 0.000 0.654 225 V HN 0.331 nan 8.190 nan 0.000 0.451 226 A N -0.628 122.418 122.820 0.376 0.000 1.933 226 A HA -0.267 4.054 4.320 0.001 0.000 0.218 226 A C 2.311 179.988 177.584 0.155 0.000 1.175 226 A CA 1.991 54.187 52.037 0.265 0.000 0.628 226 A CB -0.459 18.743 19.000 0.336 0.000 0.814 226 A HN 0.629 nan 8.150 nan 0.000 0.444 227 E N -0.328 119.994 120.200 0.203 0.000 2.047 227 E HA -0.208 4.143 4.350 0.001 0.000 0.191 227 E C 2.100 178.743 176.600 0.070 0.000 0.987 227 E CA 1.433 57.904 56.400 0.117 0.000 0.799 227 E CB -0.125 29.656 29.700 0.135 0.000 0.752 227 E HN 0.617 nan 8.360 nan 0.000 0.449 228 K N -0.946 119.517 120.400 0.106 0.000 2.116 228 K HA -0.114 4.207 4.320 0.001 0.000 0.203 228 K C 1.403 177.885 176.600 -0.197 0.000 1.052 228 K CA 1.193 57.438 56.287 -0.070 0.000 0.952 228 K CB 0.078 32.501 32.500 -0.128 0.000 0.729 228 K HN 0.162 nan 8.250 nan 0.000 0.446 229 Y N -0.560 119.778 120.300 0.064 0.000 2.498 229 Y HA 0.206 4.756 4.550 0.000 0.000 0.259 229 Y C 1.328 177.251 175.900 0.039 0.000 1.086 229 Y CA -0.004 58.133 58.100 0.062 0.000 1.287 229 Y CB 0.552 39.070 38.460 0.096 0.000 1.146 229 Y HN -0.096 nan 8.280 nan 0.000 0.523 230 L N -0.456 120.860 121.223 0.155 0.000 2.693 230 L HA 0.184 4.525 4.340 0.001 0.000 0.235 230 L C 0.114 176.927 176.870 -0.095 0.000 1.127 230 L CA 0.295 55.137 54.840 0.003 0.000 0.914 230 L CB 0.152 42.152 42.059 -0.098 0.000 1.193 230 L HN 0.079 nan 8.230 nan 0.000 0.502 231 D N 1.375 121.741 120.400 -0.058 0.000 2.772 231 D HA -0.226 4.415 4.640 0.001 0.000 0.233 231 D C -0.301 175.914 176.300 -0.141 0.000 1.143 231 D CA 0.646 54.593 54.000 -0.089 0.000 0.700 231 D CB -0.966 39.780 40.800 -0.090 0.000 1.076 231 D HN 0.309 nan 8.370 nan 0.000 0.430 232 I N 0.443 120.922 120.570 -0.152 0.000 2.359 232 I HA 0.346 4.516 4.170 0.001 0.000 0.284 232 I C -1.954 174.144 176.117 -0.031 0.000 1.018 232 I CA -2.093 59.090 61.300 -0.195 0.000 1.173 232 I CB 1.531 39.244 38.000 -0.477 0.000 1.326 232 I HN -0.120 nan 8.210 nan 0.000 0.462 233 P HA 0.028 nan 4.420 nan 0.000 0.268 233 P C -0.759 176.600 177.300 0.099 0.000 1.208 233 P CA -0.227 62.888 63.100 0.025 0.000 0.777 233 P CB 0.453 32.140 31.700 -0.021 0.000 0.875 234 K N 2.453 122.873 120.400 0.033 0.000 2.412 234 K HA 0.146 4.466 4.320 0.001 0.000 0.281 234 K C 0.855 177.327 176.600 -0.214 0.000 1.027 234 K CA 0.592 56.814 56.287 -0.107 0.000 0.989 234 K CB 0.230 32.666 32.500 -0.107 0.000 0.935 234 K HN 0.505 nan 8.250 nan 0.000 0.475 235 M N 2.365 121.659 119.600 -0.510 0.000 2.249 235 M HA 0.167 4.647 4.480 0.001 0.000 0.318 235 M C -0.288 175.718 176.300 -0.491 0.000 0.930 235 M CA 0.066 55.145 55.300 -0.368 0.000 1.080 235 M CB 0.616 33.143 32.600 -0.122 0.000 1.797 235 M HN 0.361 nan 8.290 nan 0.000 0.619 236 L N 0.534 121.244 121.223 -0.855 0.000 2.334 236 L HA 0.473 4.814 4.340 0.001 0.000 0.273 236 L C -0.500 176.108 176.870 -0.438 0.000 1.013 236 L CA -0.785 53.697 54.840 -0.598 0.000 0.816 236 L CB 1.672 43.374 42.059 -0.596 0.000 1.278 236 L HN -0.032 nan 8.230 nan 0.000 0.431 237 D N 1.243 121.559 120.400 -0.141 0.000 2.317 237 D HA 0.281 4.922 4.640 0.001 0.000 0.234 237 D C 0.609 176.998 176.300 0.149 0.000 1.112 237 D CA -0.158 53.843 54.000 0.001 0.000 0.840 237 D CB 2.274 43.066 40.800 -0.015 0.000 1.078 237 D HN 0.659 nan 8.370 nan 0.000 0.486 238 A N 4.569 127.567 122.820 0.297 0.000 1.892 238 A HA -0.237 4.083 4.320 0.001 0.000 0.218 238 A C 1.849 179.518 177.584 0.143 0.000 1.188 238 A CA 1.550 53.755 52.037 0.280 0.000 0.631 238 A CB -0.315 18.816 19.000 0.218 0.000 0.822 238 A HN 0.643 nan 8.150 nan 0.000 0.447 239 E N 0.461 120.721 120.200 0.099 0.000 2.085 239 E HA -0.158 4.193 4.350 0.001 0.000 0.194 239 E C 1.657 178.292 176.600 0.057 0.000 0.994 239 E CA 1.479 57.917 56.400 0.063 0.000 0.801 239 E CB -0.237 29.489 29.700 0.043 0.000 0.743 239 E HN 0.596 nan 8.360 nan 0.000 0.453 240 D N -0.069 120.363 120.400 0.053 0.000 2.144 240 D HA -0.127 4.513 4.640 0.001 0.000 0.199 240 D C 1.835 178.174 176.300 0.065 0.000 0.984 240 D CA 0.703 54.728 54.000 0.041 0.000 0.834 240 D CB -0.033 40.776 40.800 0.015 0.000 0.955 240 D HN 0.139 nan 8.370 nan 0.000 0.465 241 I N 1.304 121.934 120.570 0.099 0.000 2.202 241 I HA -0.178 3.992 4.170 0.001 0.000 0.242 241 I C 2.762 178.949 176.117 0.117 0.000 1.091 241 I CA 0.831 62.210 61.300 0.132 0.000 1.368 241 I CB -1.253 36.867 38.000 0.199 0.000 1.058 241 I HN -0.036 nan 8.210 nan 0.000 0.410 242 V N -0.883 119.089 119.914 0.097 0.000 2.453 242 V HA -0.067 4.054 4.120 0.001 0.000 0.247 242 V C 1.862 177.991 176.094 0.059 0.000 1.048 242 V CA 1.645 63.990 62.300 0.074 0.000 1.049 242 V CB -0.842 31.015 31.823 0.056 0.000 0.672 242 V HN 0.345 nan 8.190 nan 0.000 0.457 243 N N 0.172 118.903 118.700 0.052 0.000 2.373 243 N HA 0.050 4.791 4.740 0.001 0.000 0.181 243 N C 0.410 175.943 175.510 0.039 0.000 1.082 243 N CA 0.735 53.809 53.050 0.039 0.000 0.885 243 N CB 0.218 38.723 38.487 0.030 0.000 0.977 243 N HN 0.496 nan 8.380 nan 0.000 0.462 244 T N 2.434 117.016 114.554 0.048 0.000 2.749 244 T HA 0.175 4.525 4.350 0.001 0.000 0.295 244 T C -1.580 173.152 174.700 0.053 0.000 0.936 244 T CA -1.310 60.817 62.100 0.045 0.000 1.060 244 T CB 2.083 70.979 68.868 0.047 0.000 0.904 244 T HN -0.028 nan 8.240 nan 0.000 0.500 245 P HA -0.142 nan 4.420 nan 0.000 0.217 245 P C 0.327 177.658 177.300 0.052 0.000 1.162 245 P CA 1.257 64.381 63.100 0.041 0.000 0.901 245 P CB 0.294 32.009 31.700 0.024 0.000 0.793 246 K N -1.108 119.312 120.400 0.034 0.000 2.575 246 K HA 0.320 4.640 4.320 0.001 0.000 0.236 246 K C -2.754 173.874 176.600 0.047 0.000 0.976 246 K CA -2.346 53.953 56.287 0.020 0.000 0.985 246 K CB 1.092 33.531 32.500 -0.103 0.000 1.198 246 K HN -0.148 nan 8.250 nan 0.000 0.464 247 P HA -0.056 nan 4.420 nan 0.000 0.269 247 P C -0.886 176.476 177.300 0.103 0.000 1.217 247 P CA -0.147 63.023 63.100 0.117 0.000 0.783 247 P CB 0.502 32.303 31.700 0.168 0.000 0.898 248 D N 0.356 120.794 120.400 0.062 0.000 2.382 248 D HA -0.037 4.604 4.640 0.001 0.000 0.259 248 D C 1.317 177.633 176.300 0.027 0.000 1.224 248 D CA 0.052 54.067 54.000 0.025 0.000 0.894 248 D CB 0.536 41.333 40.800 -0.004 0.000 1.127 248 D HN 0.395 nan 8.370 nan 0.000 0.487 249 E N 3.108 123.334 120.200 0.044 0.000 2.208 249 E HA -0.196 4.155 4.350 0.001 0.000 0.193 249 E C 1.156 177.694 176.600 -0.104 0.000 0.988 249 E CA 0.714 57.162 56.400 0.080 0.000 0.828 249 E CB 0.098 29.937 29.700 0.232 0.000 0.763 249 E HN 0.412 nan 8.360 nan 0.000 0.478 250 K N 0.798 121.035 120.400 -0.272 0.000 2.057 250 K HA -0.036 4.285 4.320 0.001 0.000 0.206 250 K C 2.317 178.834 176.600 -0.138 0.000 1.050 250 K CA 1.170 57.110 56.287 -0.579 0.000 0.935 250 K CB -0.157 31.755 32.500 -0.980 0.000 0.715 250 K HN 0.212 nan 8.250 nan 0.000 0.439 251 A N 1.460 124.246 122.820 -0.057 0.000 1.898 251 A HA -0.124 4.196 4.320 0.001 0.000 0.216 251 A C 2.118 179.735 177.584 0.055 0.000 1.181 251 A CA 1.208 53.272 52.037 0.045 0.000 0.620 251 A CB -0.538 18.417 19.000 -0.076 0.000 0.819 251 A HN 0.156 nan 8.150 nan 0.000 0.442 252 I N -0.743 119.821 120.570 -0.009 0.000 2.226 252 I HA -0.295 3.876 4.170 0.001 0.000 0.245 252 I C 2.721 178.745 176.117 -0.155 0.000 1.100 252 I CA 1.435 62.704 61.300 -0.052 0.000 1.374 252 I CB -0.285 37.662 38.000 -0.089 0.000 1.057 252 I HN 0.349 nan 8.210 nan 0.000 0.413 253 M N -0.239 119.203 119.600 -0.264 0.000 2.159 253 M HA -0.195 4.285 4.480 0.001 0.000 0.263 253 M C 2.340 178.575 176.300 -0.108 0.000 1.063 253 M CA 1.874 56.907 55.300 -0.445 0.000 1.110 253 M CB -0.660 31.693 32.600 -0.412 0.000 1.374 253 M HN 0.254 nan 8.290 nan 0.000 0.411 254 T N -0.379 114.220 114.554 0.076 0.000 2.652 254 T HA -0.215 4.135 4.350 0.001 0.000 0.267 254 T C 1.548 176.392 174.700 0.239 0.000 1.039 254 T CA 1.533 63.701 62.100 0.114 0.000 1.153 254 T CB -0.485 68.489 68.868 0.177 0.000 0.863 254 T HN 0.354 nan 8.240 nan 0.000 0.428 255 Y N 1.745 122.116 120.300 0.119 0.000 2.163 255 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 255 Y C 2.358 178.443 175.900 0.308 0.000 1.136 255 Y CA 0.446 58.667 58.100 0.202 0.000 1.147 255 Y CB -0.755 37.795 38.460 0.149 0.000 0.987 255 Y HN -0.026 nan 8.280 nan 0.000 0.509 256 V N 0.307 120.309 119.914 0.148 0.000 2.407 256 V HA -0.304 3.816 4.120 0.001 0.000 0.248 256 V C 2.608 178.837 176.094 0.225 0.000 1.055 256 V CA 2.044 64.409 62.300 0.108 0.000 1.049 256 V CB -1.276 30.471 31.823 -0.127 0.000 0.662 256 V HN 0.640 nan 8.190 nan 0.000 0.455 257 S N -0.941 114.831 115.700 0.120 0.000 2.419 257 S HA -0.249 4.221 4.470 0.001 0.000 0.235 257 S C 1.926 176.644 174.600 0.196 0.000 1.019 257 S CA 1.722 59.985 58.200 0.105 0.000 0.982 257 S CB -1.109 62.160 63.200 0.114 0.000 0.789 257 S HN 0.593 nan 8.310 nan 0.000 0.490 258 C N 0.613 120.030 119.300 0.194 0.000 2.435 258 C HA 0.168 4.629 4.460 0.001 0.000 0.279 258 C C 2.248 177.129 174.990 -0.183 0.000 1.321 258 C CA 0.250 59.291 59.018 0.037 0.000 1.752 258 C CB -1.803 25.873 27.740 -0.107 0.000 1.959 258 C HN 0.620 nan 8.230 nan 0.000 0.500 259 F N -0.497 119.365 119.950 -0.147 0.000 2.206 259 F HA -0.051 4.476 4.527 0.000 0.000 0.298 259 F C 2.311 177.993 175.800 -0.198 0.000 1.090 259 F CA 1.463 59.323 58.000 -0.232 0.000 1.323 259 F CB -1.008 38.019 39.000 0.044 0.000 1.028 259 F HN 0.236 nan 8.300 nan 0.000 0.492 260 Y N 0.401 120.568 120.300 -0.222 0.000 2.145 260 Y HA -0.283 4.268 4.550 0.001 0.000 0.286 260 Y C 2.769 178.357 175.900 -0.521 0.000 1.145 260 Y CA 2.000 59.587 58.100 -0.854 0.000 1.148 260 Y CB -0.693 37.112 38.460 -1.092 0.000 0.981 260 Y HN 0.051 nan 8.280 nan 0.000 0.507 261 H N -0.636 118.334 119.070 -0.166 0.000 2.428 261 H HA 0.020 4.577 4.556 0.000 0.000 0.296 261 H C 2.303 177.503 175.328 -0.214 0.000 1.062 261 H CA 1.067 57.015 56.048 -0.166 0.000 1.350 261 H CB -0.581 29.179 29.762 -0.003 0.000 1.403 261 H HN 0.519 nan 8.280 nan 0.000 0.533 262 A N 0.480 123.180 122.820 -0.200 0.000 1.930 262 A HA -0.080 4.240 4.320 0.001 0.000 0.217 262 A C 2.143 179.602 177.584 -0.208 0.000 1.175 262 A CA 0.909 52.766 52.037 -0.299 0.000 0.627 262 A CB -0.895 17.756 19.000 -0.581 0.000 0.815 262 A HN 0.297 nan 8.150 nan 0.000 0.443 263 F N -0.680 119.202 119.950 -0.113 0.000 2.569 263 F HA 0.122 4.649 4.527 0.000 0.000 0.295 263 F C 2.662 178.408 175.800 -0.090 0.000 1.115 263 F CA 0.178 58.123 58.000 -0.092 0.000 1.450 263 F CB 0.102 38.983 39.000 -0.197 0.000 1.107 263 F HN 0.276 nan 8.300 nan 0.000 0.563 264 A N 0.679 123.436 122.820 -0.105 0.000 1.972 264 A HA -0.064 4.256 4.320 0.001 0.000 0.219 264 A C 2.413 179.974 177.584 -0.039 0.000 1.169 264 A CA 1.781 53.694 52.037 -0.205 0.000 0.635 264 A CB -1.389 17.310 19.000 -0.501 0.000 0.810 264 A HN 0.387 nan 8.150 nan 0.000 0.446 265 G N -0.043 108.754 108.800 -0.005 0.000 2.464 265 G HA2 0.214 4.174 3.960 0.001 0.000 0.214 265 G HA3 0.214 4.174 3.960 0.001 0.000 0.214 265 G C 1.162 176.095 174.900 0.055 0.000 1.218 265 G CA 1.072 46.187 45.100 0.025 0.000 0.794 265 G HN 0.899 nan 8.290 nan 0.000 0.542 266 A N 0.000 122.873 122.820 0.089 0.000 2.254 266 A HA 0.000 4.320 4.320 0.001 0.000 0.244 266 A CA 0.000 52.100 52.037 0.105 0.000 0.836 266 A CB 0.000 19.095 19.000 0.158 0.000 0.831 266 A HN 0.000 nan 8.150 nan 0.000 0.486