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_B 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 AFAGAEQ 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 52.007 52.037 -0.050 0.000 0.836 42 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 43 W N 0.289 121.539 121.300 -0.084 0.000 2.402 43 W HA -0.089 4.571 4.660 -0.001 0.000 0.286 43 W C 0.967 177.396 176.519 -0.149 0.000 1.221 43 W CA 1.460 58.733 57.345 -0.120 0.000 1.257 43 W CB -0.690 28.701 29.460 -0.115 0.000 1.120 43 W HN 0.600 nan 8.180 nan 0.000 0.551 44 E N 1.529 121.019 120.200 -1.183 0.000 2.051 44 E HA -0.275 4.075 4.350 -0.001 0.000 0.192 44 E C 2.362 178.636 176.600 -0.544 0.000 0.991 44 E CA 1.954 57.662 56.400 -1.153 0.000 0.799 44 E CB -0.312 28.723 29.700 -1.108 0.000 0.748 44 E HN 0.249 nan 8.360 nan 0.000 0.449 45 K N 0.128 120.298 120.400 -0.383 0.000 2.057 45 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 45 K C 2.219 178.693 176.600 -0.210 0.000 1.049 45 K CA 1.689 57.831 56.287 -0.242 0.000 0.931 45 K CB 0.031 32.428 32.500 -0.171 0.000 0.714 45 K HN 0.174 nan 8.250 nan 0.000 0.440 46 Q N 0.055 119.737 119.800 -0.198 0.000 2.083 46 Q HA -0.157 4.182 4.340 -0.001 0.000 0.198 46 Q C 2.246 178.083 176.000 -0.271 0.000 0.969 46 Q CA 1.414 57.113 55.803 -0.173 0.000 0.838 46 Q CB 0.023 28.697 28.738 -0.107 0.000 0.900 46 Q HN 0.442 nan 8.270 nan 0.000 0.436 47 Q N 0.307 119.868 119.800 -0.398 0.000 2.119 47 Q HA -0.143 4.197 4.340 -0.001 0.000 0.201 47 Q C 2.110 177.725 176.000 -0.642 0.000 0.972 47 Q CA 0.857 56.163 55.803 -0.829 0.000 0.847 47 Q CB -0.081 28.120 28.738 -0.895 0.000 0.903 47 Q HN 0.229 nan 8.270 nan 0.000 0.433 48 R N 1.286 121.578 120.500 -0.347 0.000 2.070 48 R HA -0.175 4.165 4.340 -0.001 0.000 0.233 48 R C 2.273 178.524 176.300 -0.082 0.000 1.137 48 R CA 1.702 57.703 56.100 -0.164 0.000 0.945 48 R CB -0.040 30.168 30.300 -0.153 0.000 0.845 48 R HN 0.021 nan 8.270 nan 0.000 0.430 49 K N -0.604 119.731 120.400 -0.109 0.000 2.002 49 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 49 K C 1.786 178.383 176.600 -0.006 0.000 1.048 49 K CA 2.053 58.304 56.287 -0.060 0.000 0.930 49 K CB -0.124 32.324 32.500 -0.087 0.000 0.714 49 K HN 0.183 nan 8.250 nan 0.000 0.438 50 T N 0.867 115.406 114.554 -0.025 0.000 2.737 50 T HA -0.077 4.272 4.350 -0.001 0.000 0.265 50 T C 1.651 176.576 174.700 0.375 0.000 1.038 50 T CA 1.476 63.638 62.100 0.103 0.000 1.144 50 T CB -0.359 68.549 68.868 0.065 0.000 0.866 50 T HN 0.240 nan 8.240 nan 0.000 0.434 51 F N 1.380 121.414 119.950 0.141 0.000 2.171 51 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 51 F C 2.917 178.888 175.800 0.285 0.000 1.090 51 F CA 0.518 58.657 58.000 0.232 0.000 1.293 51 F CB -0.659 38.462 39.000 0.200 0.000 1.013 51 F HN 0.150 nan 8.300 nan 0.000 0.486 52 T N 0.171 114.942 114.554 0.361 0.000 2.708 52 T HA -0.180 4.170 4.350 -0.001 0.000 0.266 52 T C 2.182 177.000 174.700 0.197 0.000 1.037 52 T CA 1.216 63.453 62.100 0.228 0.000 1.146 52 T CB -0.468 68.457 68.868 0.096 0.000 0.865 52 T HN 0.319 nan 8.240 nan 0.000 0.435 53 A N 0.242 123.168 122.820 0.177 0.000 1.933 53 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 53 A C 2.052 179.739 177.584 0.173 0.000 1.175 53 A CA 1.477 53.588 52.037 0.124 0.000 0.628 53 A CB -1.095 17.953 19.000 0.079 0.000 0.814 53 A HN 0.709 nan 8.150 nan 0.000 0.444 54 W N 0.140 121.510 121.300 0.118 0.000 2.355 54 W HA -0.225 4.435 4.660 -0.000 0.000 0.309 54 W C 2.325 178.916 176.519 0.121 0.000 1.206 54 W CA 1.894 59.306 57.345 0.113 0.000 1.284 54 W CB -0.629 28.935 29.460 0.174 0.000 1.145 54 W HN 0.352 nan 8.180 nan 0.000 0.502 55 C N 0.411 119.941 119.300 0.383 0.000 2.413 55 C HA -0.214 4.246 4.460 -0.001 0.000 0.276 55 C C 2.364 177.365 174.990 0.018 0.000 1.248 55 C CA 1.773 60.928 59.018 0.228 0.000 1.742 55 C CB -1.737 26.274 27.740 0.451 0.000 2.017 55 C HN 0.452 nan 8.230 nan 0.000 0.481 56 N N 0.895 119.605 118.700 0.016 0.000 2.244 56 N HA -0.136 4.603 4.740 -0.001 0.000 0.183 56 N C 1.811 177.237 175.510 -0.140 0.000 1.016 56 N CA 1.439 54.461 53.050 -0.047 0.000 0.866 56 N CB -0.134 38.336 38.487 -0.029 0.000 0.980 56 N HN 0.637 nan 8.380 nan 0.000 0.430 57 S N -0.101 115.453 115.700 -0.243 0.000 2.469 57 S HA -0.130 4.340 4.470 -0.001 0.000 0.238 57 S C 1.405 175.694 174.600 -0.518 0.000 0.998 57 S CA 0.852 58.823 58.200 -0.382 0.000 0.957 57 S CB -0.212 62.700 63.200 -0.480 0.000 0.764 57 S HN 0.402 nan 8.310 nan 0.000 0.514 58 H N 0.621 119.472 119.070 -0.365 0.000 2.460 58 H HA 0.359 4.915 4.556 -0.001 0.000 0.297 58 H C 2.059 177.257 175.328 -0.218 0.000 1.023 58 H CA 0.802 56.640 56.048 -0.349 0.000 1.321 58 H CB -0.339 29.111 29.762 -0.519 0.000 1.455 58 H HN 0.320 nan 8.280 nan 0.000 0.539 59 L N 1.593 122.790 121.223 -0.044 0.000 2.187 59 L HA -0.190 4.150 4.340 -0.001 0.000 0.213 59 L C 2.698 179.537 176.870 -0.051 0.000 1.100 59 L CA 1.196 56.017 54.840 -0.033 0.000 0.765 59 L CB -0.257 41.802 42.059 0.000 0.000 0.904 59 L HN 0.298 nan 8.230 nan 0.000 0.437 60 R N 0.430 120.886 120.500 -0.073 0.000 2.159 60 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 60 R C 1.873 178.134 176.300 -0.065 0.000 1.131 60 R CA 1.249 57.307 56.100 -0.071 0.000 0.982 60 R CB -0.466 29.782 30.300 -0.087 0.000 0.868 60 R HN 0.293 nan 8.270 nan 0.000 0.453 61 K N 0.541 120.900 120.400 -0.068 0.000 2.288 61 K HA 0.046 4.366 4.320 -0.001 0.000 0.201 61 K C 1.561 178.129 176.600 -0.053 0.000 1.048 61 K CA 1.043 57.295 56.287 -0.059 0.000 0.956 61 K CB 0.209 32.675 32.500 -0.056 0.000 0.746 61 K HN 0.315 nan 8.250 nan 0.000 0.461 62 A N 0.136 122.925 122.820 -0.052 0.000 2.387 62 A HA 0.303 4.623 4.320 -0.001 0.000 0.234 62 A C 1.067 178.625 177.584 -0.043 0.000 1.253 62 A CA 0.429 52.436 52.037 -0.050 0.000 0.894 62 A CB 0.005 18.973 19.000 -0.053 0.000 0.963 62 A HN 0.311 nan 8.150 nan 0.000 0.508 63 G N -1.274 107.501 108.800 -0.043 0.000 2.147 63 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.244 63 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.244 63 G C 0.250 175.128 174.900 -0.037 0.000 1.005 63 G CA 0.797 45.874 45.100 -0.039 0.000 0.713 63 G HN 1.213 nan 8.290 nan 0.000 0.515 64 T N -1.546 112.986 114.554 -0.037 0.000 2.731 64 T HA 0.686 5.036 4.350 -0.001 0.000 0.300 64 T C -1.584 173.093 174.700 -0.038 0.000 1.283 64 T CA -0.256 61.823 62.100 -0.035 0.000 1.005 64 T CB 1.921 70.772 68.868 -0.029 0.000 1.420 64 T HN 0.278 nan 8.240 nan 0.000 0.503 65 Q N 0.676 120.450 119.800 -0.044 0.000 2.511 65 Q HA 0.560 4.900 4.340 -0.001 0.000 0.289 65 Q C -0.924 175.029 176.000 -0.079 0.000 1.021 65 Q CA -0.671 55.100 55.803 -0.053 0.000 0.785 65 Q CB 2.370 31.077 28.738 -0.052 0.000 1.472 65 Q HN 0.883 nan 8.270 nan 0.000 0.411 66 I N -3.233 117.273 120.570 -0.106 0.000 3.023 66 I HA 0.565 4.734 4.170 -0.001 0.000 0.312 66 I C 0.639 176.678 176.117 -0.130 0.000 1.056 66 I CA -0.617 60.575 61.300 -0.179 0.000 1.033 66 I CB 2.390 40.169 38.000 -0.368 0.000 1.233 66 I HN 0.747 nan 8.210 nan 0.000 0.462 67 E N 1.191 121.310 120.200 -0.135 0.000 2.564 67 E HA 0.211 4.561 4.350 -0.001 0.000 0.203 67 E C -0.321 176.225 176.600 -0.091 0.000 0.867 67 E CA -0.153 56.191 56.400 -0.092 0.000 1.250 67 E CB 0.740 30.395 29.700 -0.075 0.000 1.215 67 E HN 0.722 nan 8.360 nan 0.000 0.566 68 N N 1.989 120.623 118.700 -0.110 0.000 2.518 68 N HA 0.177 4.917 4.740 -0.001 0.000 0.254 68 N C 0.460 175.898 175.510 -0.121 0.000 0.979 68 N CA -0.027 52.969 53.050 -0.090 0.000 0.930 68 N CB 1.724 40.170 38.487 -0.070 0.000 1.152 68 N HN 0.214 nan 8.380 nan 0.000 0.505 69 I N 1.621 122.138 120.570 -0.089 0.000 2.423 69 I HA -0.245 3.925 4.170 -0.001 0.000 0.254 69 I C 2.003 178.131 176.117 0.018 0.000 1.151 69 I CA 1.429 62.690 61.300 -0.065 0.000 1.421 69 I CB 0.361 38.414 38.000 0.087 0.000 1.079 69 I HN 0.480 nan 8.210 nan 0.000 0.431 70 E N -0.009 120.200 120.200 0.015 0.000 2.489 70 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 70 E C 0.888 177.503 176.600 0.024 0.000 1.057 70 E CA 0.395 56.821 56.400 0.044 0.000 0.866 70 E CB 0.153 29.867 29.700 0.023 0.000 0.916 70 E HN 0.571 nan 8.360 nan 0.000 0.500 71 E N 0.948 121.137 120.200 -0.018 0.000 2.444 71 E HA 0.020 4.370 4.350 -0.001 0.000 0.203 71 E C 0.879 177.452 176.600 -0.044 0.000 0.847 71 E CA 0.236 56.622 56.400 -0.024 0.000 1.142 71 E CB 0.020 29.695 29.700 -0.041 0.000 1.125 71 E HN 0.175 nan 8.360 nan 0.000 0.521 72 D N 0.157 120.474 120.400 -0.138 0.000 2.378 72 D HA -0.001 4.639 4.640 -0.001 0.000 0.227 72 D C 0.851 177.040 176.300 -0.186 0.000 1.012 72 D CA 0.474 54.349 54.000 -0.209 0.000 0.905 72 D CB -0.163 40.445 40.800 -0.321 0.000 0.895 72 D HN 0.182 nan 8.370 nan 0.000 0.532 73 F N -0.305 119.658 119.950 0.022 0.000 2.706 73 F HA 0.243 4.770 4.527 -0.001 0.000 0.313 73 F C 2.021 177.834 175.800 0.022 0.000 1.096 73 F CA -0.578 57.437 58.000 0.025 0.000 1.219 73 F CB 0.629 39.655 39.000 0.043 0.000 1.051 73 F HN -0.239 nan 8.300 nan 0.000 0.568 74 R N 1.018 121.622 120.500 0.175 0.000 2.105 74 R HA -0.186 4.154 4.340 -0.001 0.000 0.239 74 R C 1.531 177.882 176.300 0.085 0.000 1.135 74 R CA 1.819 57.985 56.100 0.110 0.000 0.967 74 R CB -0.535 29.804 30.300 0.064 0.000 0.861 74 R HN 0.359 nan 8.270 nan 0.000 0.442 75 N N -0.696 118.050 118.700 0.077 0.000 2.398 75 N HA 0.026 4.766 4.740 -0.001 0.000 0.188 75 N C 1.098 176.646 175.510 0.064 0.000 1.122 75 N CA 0.867 53.949 53.050 0.053 0.000 0.866 75 N CB 0.415 38.918 38.487 0.026 0.000 0.970 75 N HN 0.247 nan 8.380 nan 0.000 0.462 76 G N 0.320 109.178 108.800 0.097 0.000 2.257 76 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.267 76 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.267 76 G C 0.829 175.763 174.900 0.058 0.000 0.984 76 G CA 0.742 45.886 45.100 0.073 0.000 0.626 76 G HN 0.372 nan 8.290 nan 0.000 0.540 77 L N -0.230 121.031 121.223 0.062 0.000 1.989 77 L HA -0.053 4.287 4.340 -0.001 0.000 0.211 77 L C 2.908 179.810 176.870 0.054 0.000 1.071 77 L CA 2.243 57.104 54.840 0.035 0.000 0.749 77 L CB -0.467 41.604 42.059 0.019 0.000 0.890 77 L HN 0.258 nan 8.230 nan 0.000 0.431 78 K N -0.465 120.018 120.400 0.138 0.000 2.366 78 K HA -0.103 4.217 4.320 -0.001 0.000 0.198 78 K C 1.904 178.642 176.600 0.229 0.000 1.044 78 K CA 0.519 56.925 56.287 0.198 0.000 0.973 78 K CB -0.004 32.637 32.500 0.235 0.000 0.767 78 K HN 0.097 nan 8.250 nan 0.000 0.475 79 L N 0.990 122.281 121.223 0.114 0.000 2.072 79 L HA -0.050 4.290 4.340 -0.001 0.000 0.205 79 L C 2.011 178.773 176.870 -0.179 0.000 1.079 79 L CA 1.566 56.245 54.840 -0.268 0.000 0.752 79 L CB -0.181 41.685 42.059 -0.322 0.000 0.906 79 L HN 0.116 nan 8.230 nan 0.000 0.436 80 M N -1.389 118.147 119.600 -0.107 0.000 2.132 80 M HA -0.212 4.268 4.480 -0.001 0.000 0.263 80 M C 2.190 178.389 176.300 -0.169 0.000 1.065 80 M CA 1.696 56.910 55.300 -0.144 0.000 1.122 80 M CB -0.400 32.137 32.600 -0.105 0.000 1.365 80 M HN 0.259 nan 8.290 nan 0.000 0.411 81 L N -0.149 121.012 121.223 -0.104 0.000 2.046 81 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 81 L C 2.535 179.324 176.870 -0.135 0.000 1.077 81 L CA 0.781 55.559 54.840 -0.103 0.000 0.747 81 L CB -0.703 41.329 42.059 -0.046 0.000 0.896 81 L HN 0.308 nan 8.230 nan 0.000 0.432 82 L N 0.024 121.180 121.223 -0.113 0.000 2.013 82 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 82 L C 2.326 179.031 176.870 -0.276 0.000 1.073 82 L CA 1.819 56.567 54.840 -0.153 0.000 0.753 82 L CB -0.436 41.561 42.059 -0.103 0.000 0.890 82 L HN 0.109 nan 8.230 nan 0.000 0.432 83 L N -0.813 120.228 121.223 -0.304 0.000 2.083 83 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 83 L C 2.526 179.148 176.870 -0.413 0.000 1.083 83 L CA 1.372 55.970 54.840 -0.403 0.000 0.752 83 L CB -0.598 41.253 42.059 -0.346 0.000 0.899 83 L HN 0.374 nan 8.230 nan 0.000 0.433 84 E N -0.433 119.551 120.200 -0.360 0.000 2.072 84 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 84 E C 2.302 178.771 176.600 -0.219 0.000 0.985 84 E CA 1.166 57.388 56.400 -0.298 0.000 0.801 84 E CB -0.053 29.503 29.700 -0.240 0.000 0.750 84 E HN 0.257 nan 8.360 nan 0.000 0.452 85 V N 2.464 122.248 119.914 -0.216 0.000 2.261 85 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 85 V C 2.472 178.424 176.094 -0.237 0.000 1.047 85 V CA 1.975 64.162 62.300 -0.189 0.000 1.015 85 V CB -0.604 31.118 31.823 -0.167 0.000 0.642 85 V HN 0.384 nan 8.190 nan 0.000 0.446 86 I N -0.162 120.182 120.570 -0.375 0.000 2.676 86 I HA -0.069 4.101 4.170 -0.001 0.000 0.259 86 I C 2.218 178.220 176.117 -0.192 0.000 1.194 86 I CA 1.752 62.799 61.300 -0.422 0.000 1.473 86 I CB -0.452 37.171 38.000 -0.629 0.000 1.096 86 I HN 0.401 nan 8.210 nan 0.000 0.443 87 S N 0.393 116.008 115.700 -0.142 0.000 2.492 87 S HA 0.341 4.811 4.470 -0.001 0.000 0.218 87 S C 1.808 176.446 174.600 0.062 0.000 1.016 87 S CA 0.393 58.651 58.200 0.096 0.000 0.916 87 S CB 0.173 63.558 63.200 0.308 0.000 0.791 87 S HN 0.747 nan 8.310 nan 0.000 0.513 88 G N 0.949 109.734 108.800 -0.025 0.000 2.168 88 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.263 88 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.263 88 G C -0.207 174.687 174.900 -0.009 0.000 0.977 88 G CA 0.523 45.611 45.100 -0.022 0.000 0.659 88 G HN 0.634 nan 8.290 nan 0.000 0.533 89 E N -0.789 119.408 120.200 -0.005 0.000 2.232 89 E HA 0.609 4.959 4.350 -0.001 0.000 0.264 89 E C 0.215 176.747 176.600 -0.114 0.000 0.973 89 E CA -1.049 55.350 56.400 -0.001 0.000 0.849 89 E CB 1.417 31.201 29.700 0.140 0.000 1.198 89 E HN 0.242 nan 8.360 nan 0.000 0.407 90 R N 1.762 122.206 120.500 -0.094 0.000 2.294 90 R HA 0.323 4.663 4.340 -0.001 0.000 0.319 90 R C -1.110 175.086 176.300 -0.174 0.000 0.984 90 R CA -0.550 55.470 56.100 -0.134 0.000 0.861 90 R CB 0.455 30.711 30.300 -0.075 0.000 1.104 90 R HN 0.305 nan 8.270 nan 0.000 0.451 91 L N 5.170 126.241 121.223 -0.254 0.000 2.431 91 L HA 0.522 4.862 4.340 -0.001 0.000 0.260 91 L C -1.881 174.919 176.870 -0.116 0.000 1.098 91 L CA -2.053 52.640 54.840 -0.245 0.000 0.800 91 L CB 0.680 42.523 42.059 -0.359 0.000 1.210 91 L HN 0.639 nan 8.230 nan 0.000 0.465 92 P HA 0.109 nan 4.420 nan 0.000 0.268 92 P C -1.194 176.083 177.300 -0.039 0.000 1.208 92 P CA -0.437 62.645 63.100 -0.031 0.000 0.777 92 P CB 0.266 31.964 31.700 -0.004 0.000 0.875 93 R N 3.384 123.869 120.500 -0.025 0.000 2.623 93 R HA 0.239 4.578 4.340 -0.001 0.000 0.271 93 R C -2.184 174.106 176.300 -0.016 0.000 1.043 93 R CA -1.182 54.903 56.100 -0.026 0.000 1.083 93 R CB -0.785 29.505 30.300 -0.017 0.000 0.974 93 R HN 0.324 nan 8.270 nan 0.000 0.436 94 P HA 0.133 nan 4.420 nan 0.000 0.276 94 P C -1.047 176.249 177.300 -0.006 0.000 1.252 94 P CA -0.385 62.707 63.100 -0.013 0.000 0.802 94 P CB 0.718 32.402 31.700 -0.026 0.000 1.035 95 D N 0.549 120.957 120.400 0.013 0.000 2.304 95 D HA 0.231 4.870 4.640 -0.001 0.000 0.250 95 D C 0.045 176.272 176.300 -0.121 0.000 1.107 95 D CA 0.310 54.312 54.000 0.003 0.000 0.885 95 D CB 0.532 41.426 40.800 0.157 0.000 1.192 95 D HN 0.109 nan 8.370 nan 0.000 0.436 96 K N 1.349 121.611 120.400 -0.231 0.000 2.244 96 K HA 0.735 5.055 4.320 -0.001 0.000 0.260 96 K C -0.240 176.050 176.600 -0.517 0.000 0.951 96 K CA -0.847 55.285 56.287 -0.258 0.000 0.826 96 K CB 1.955 34.362 32.500 -0.154 0.000 1.108 96 K HN 0.624 nan 8.250 nan 0.000 0.433 97 G N 1.709 110.261 108.800 -0.412 0.000 2.318 97 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.302 97 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.302 97 G C -0.267 174.529 174.900 -0.172 0.000 1.633 97 G CA -0.732 44.127 45.100 -0.401 0.000 0.965 97 G HN 0.353 nan 8.290 nan 0.000 0.698 98 K N 0.101 120.455 120.400 -0.077 0.000 2.365 98 K HA 0.131 4.450 4.320 -0.001 0.000 0.197 98 K C 1.489 178.034 176.600 -0.091 0.000 1.042 98 K CA 0.434 56.684 56.287 -0.061 0.000 0.987 98 K CB -0.154 32.317 32.500 -0.048 0.000 0.779 98 K HN 0.570 nan 8.250 nan 0.000 0.484 99 M N 0.840 120.356 119.600 -0.140 0.000 2.250 99 M HA 0.006 4.486 4.480 -0.001 0.000 0.337 99 M C 1.640 177.640 176.300 -0.500 0.000 1.161 99 M CA 0.389 55.410 55.300 -0.465 0.000 1.088 99 M CB 0.426 32.321 32.600 -1.174 0.000 1.639 99 M HN -0.023 nan 8.290 nan 0.000 0.447 100 R N 2.501 122.797 120.500 -0.341 0.000 2.103 100 R HA -0.210 4.130 4.340 -0.001 0.000 0.242 100 R C 1.766 177.986 176.300 -0.134 0.000 1.142 100 R CA 2.302 58.308 56.100 -0.157 0.000 0.960 100 R CB -0.420 29.858 30.300 -0.036 0.000 0.858 100 R HN 0.804 nan 8.270 nan 0.000 0.439 101 F N -1.226 118.686 119.950 -0.063 0.000 2.333 101 F HA -0.115 4.412 4.527 -0.001 0.000 0.300 101 F C 1.905 177.652 175.800 -0.090 0.000 1.083 101 F CA 0.898 58.839 58.000 -0.099 0.000 1.395 101 F CB -0.812 38.093 39.000 -0.158 0.000 1.056 101 F HN 0.030 nan 8.300 nan 0.000 0.529 102 H N 1.456 120.422 119.070 -0.173 0.000 2.363 102 H HA 0.011 4.567 4.556 -0.000 0.000 0.301 102 H C 1.906 177.225 175.328 -0.015 0.000 1.074 102 H CA 1.554 57.577 56.048 -0.043 0.000 1.354 102 H CB -0.183 29.482 29.762 -0.161 0.000 1.397 102 H HN 0.388 nan 8.280 nan 0.000 0.516 103 K N 0.165 120.609 120.400 0.072 0.000 2.057 103 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 103 K C 2.146 178.784 176.600 0.064 0.000 1.050 103 K CA 0.766 57.086 56.287 0.055 0.000 0.935 103 K CB 0.204 32.720 32.500 0.026 0.000 0.715 103 K HN 0.089 nan 8.250 nan 0.000 0.439 104 I N 1.534 122.145 120.570 0.068 0.000 2.208 104 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 104 I C 2.515 178.678 176.117 0.077 0.000 1.097 104 I CA 1.319 62.662 61.300 0.072 0.000 1.363 104 I CB -1.288 36.761 38.000 0.082 0.000 1.051 104 I HN 0.131 nan 8.210 nan 0.000 0.413 105 A N 1.119 123.998 122.820 0.100 0.000 1.877 105 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 105 A C 2.099 179.728 177.584 0.075 0.000 1.186 105 A CA 1.764 53.859 52.037 0.097 0.000 0.620 105 A CB -0.628 18.455 19.000 0.138 0.000 0.822 105 A HN 0.416 nan 8.150 nan 0.000 0.443 106 N N 0.169 118.913 118.700 0.074 0.000 2.142 106 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 106 N C 1.729 177.259 175.510 0.033 0.000 1.023 106 N CA 1.608 54.686 53.050 0.046 0.000 0.852 106 N CB -0.613 37.899 38.487 0.041 0.000 0.998 106 N HN 0.255 nan 8.380 nan 0.000 0.424 107 V N 1.697 121.636 119.914 0.041 0.000 2.343 107 V HA -0.201 3.919 4.120 -0.001 0.000 0.247 107 V C 1.749 177.863 176.094 0.033 0.000 1.051 107 V CA 1.469 63.788 62.300 0.031 0.000 1.036 107 V CB -0.714 31.134 31.823 0.042 0.000 0.654 107 V HN 0.355 nan 8.190 nan 0.000 0.451 108 N N -0.366 118.360 118.700 0.042 0.000 2.244 108 N HA -0.159 4.580 4.740 -0.001 0.000 0.183 108 N C 1.839 177.378 175.510 0.048 0.000 1.016 108 N CA 0.940 54.017 53.050 0.044 0.000 0.866 108 N CB -0.097 38.417 38.487 0.045 0.000 0.980 108 N HN 0.502 nan 8.380 nan 0.000 0.430 109 K N 0.591 121.018 120.400 0.044 0.000 2.097 109 K HA -0.046 4.274 4.320 -0.001 0.000 0.205 109 K C 2.094 178.731 176.600 0.062 0.000 1.050 109 K CA 1.131 57.445 56.287 0.046 0.000 0.938 109 K CB -0.050 32.463 32.500 0.022 0.000 0.718 109 K HN 0.146 nan 8.250 nan 0.000 0.442 110 A N 1.478 124.320 122.820 0.036 0.000 1.873 110 A HA -0.106 4.214 4.320 -0.001 0.000 0.215 110 A C 2.130 179.773 177.584 0.099 0.000 1.186 110 A CA 1.156 53.219 52.037 0.043 0.000 0.616 110 A CB -0.652 18.334 19.000 -0.025 0.000 0.823 110 A HN 0.136 nan 8.150 nan 0.000 0.442 111 L N -0.397 120.863 121.223 0.062 0.000 2.083 111 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 111 L C 2.033 178.943 176.870 0.067 0.000 1.083 111 L CA 1.394 56.268 54.840 0.057 0.000 0.752 111 L CB -0.733 41.348 42.059 0.038 0.000 0.899 111 L HN 0.328 nan 8.230 nan 0.000 0.433 112 D N -0.191 120.257 120.400 0.080 0.000 2.117 112 D HA -0.208 4.432 4.640 -0.001 0.000 0.198 112 D C 1.917 178.277 176.300 0.101 0.000 0.982 112 D CA 1.165 55.209 54.000 0.074 0.000 0.828 112 D CB -0.208 40.637 40.800 0.075 0.000 0.967 112 D HN 0.201 nan 8.370 nan 0.000 0.464 113 F N 1.572 121.527 119.950 0.008 0.000 2.102 113 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 113 F C 2.192 178.023 175.800 0.052 0.000 1.105 113 F CA 1.061 59.074 58.000 0.022 0.000 1.239 113 F CB -0.325 38.680 39.000 0.009 0.000 0.991 113 F HN -0.143 nan 8.300 nan 0.000 0.474 114 I N 0.237 120.849 120.570 0.071 0.000 2.208 114 I HA -0.330 3.840 4.170 -0.001 0.000 0.245 114 I C 2.677 178.733 176.117 -0.102 0.000 1.097 114 I CA 1.262 62.565 61.300 0.006 0.000 1.363 114 I CB -0.985 37.065 38.000 0.084 0.000 1.051 114 I HN 0.243 nan 8.210 nan 0.000 0.413 115 A N 0.738 123.520 122.820 -0.064 0.000 1.933 115 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 115 A C 2.428 179.942 177.584 -0.117 0.000 1.175 115 A CA 2.067 54.059 52.037 -0.074 0.000 0.628 115 A CB -0.812 18.167 19.000 -0.034 0.000 0.814 115 A HN 0.545 nan 8.150 nan 0.000 0.444 116 S N -0.955 114.652 115.700 -0.155 0.000 2.507 116 S HA -0.020 4.450 4.470 -0.001 0.000 0.235 116 S C 1.078 175.538 174.600 -0.233 0.000 0.988 116 S CA 0.920 59.016 58.200 -0.174 0.000 0.944 116 S CB -0.084 63.013 63.200 -0.171 0.000 0.762 116 S HN 0.356 nan 8.310 nan 0.000 0.526 117 K N 1.013 121.238 120.400 -0.291 0.000 2.577 117 K HA 0.330 4.650 4.320 -0.001 0.000 0.210 117 K C 1.225 177.674 176.600 -0.251 0.000 1.048 117 K CA 0.343 56.441 56.287 -0.315 0.000 1.188 117 K CB -0.265 31.966 32.500 -0.447 0.000 0.910 117 K HN 0.525 nan 8.250 nan 0.000 0.483 118 G N 0.528 109.219 108.800 -0.182 0.000 2.184 118 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.264 118 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.264 118 G C 0.223 175.041 174.900 -0.136 0.000 0.975 118 G CA 0.209 45.223 45.100 -0.144 0.000 0.642 118 G HN 0.184 nan 8.290 nan 0.000 0.536 119 V N 1.469 121.293 119.914 -0.150 0.000 2.439 119 V HA 0.279 4.399 4.120 -0.001 0.000 0.271 119 V C 0.989 177.035 176.094 -0.080 0.000 1.040 119 V CA 0.339 62.565 62.300 -0.124 0.000 1.002 119 V CB 1.402 33.150 31.823 -0.126 0.000 1.000 119 V HN 0.364 nan 8.190 nan 0.000 0.477 120 K N 6.502 126.863 120.400 -0.065 0.000 2.183 120 K HA 0.343 4.663 4.320 -0.001 0.000 0.272 120 K C -0.354 176.230 176.600 -0.027 0.000 1.113 120 K CA -0.488 55.774 56.287 -0.041 0.000 0.949 120 K CB 0.109 32.588 32.500 -0.035 0.000 1.365 120 K HN 0.620 nan 8.250 nan 0.000 0.420 121 L N 4.438 125.650 121.223 -0.019 0.000 2.513 121 L HA 0.089 4.429 4.340 -0.001 0.000 0.272 121 L C -0.338 176.535 176.870 0.006 0.000 1.187 121 L CA -0.312 54.526 54.840 -0.003 0.000 0.895 121 L CB 0.674 42.735 42.059 0.003 0.000 1.147 121 L HN 0.284 nan 8.230 nan 0.000 0.483 122 V N 2.525 122.448 119.914 0.016 0.000 2.487 122 V HA 0.220 4.340 4.120 -0.001 0.000 0.298 122 V C 0.355 176.468 176.094 0.031 0.000 1.028 122 V CA -0.157 62.155 62.300 0.020 0.000 0.860 122 V CB 1.645 33.478 31.823 0.018 0.000 0.991 122 V HN 0.978 nan 8.190 nan 0.000 0.427 123 S N 3.645 119.362 115.700 0.029 0.000 3.614 123 S HA -0.206 4.264 4.470 -0.001 0.000 0.360 123 S C -0.465 174.162 174.600 0.046 0.000 1.023 123 S CA 1.009 59.230 58.200 0.036 0.000 1.114 123 S CB -1.947 61.275 63.200 0.037 0.000 0.907 123 S HN 0.697 nan 8.310 nan 0.000 0.470 124 I N 0.479 121.074 120.570 0.042 0.000 2.500 124 I HA 0.696 4.865 4.170 -0.001 0.000 0.286 124 I C 0.530 176.671 176.117 0.040 0.000 1.063 124 I CA -0.366 60.963 61.300 0.048 0.000 1.062 124 I CB 1.959 39.989 38.000 0.049 0.000 1.223 124 I HN 0.430 nan 8.210 nan 0.000 0.435 125 G N 2.847 111.673 108.800 0.043 0.000 2.574 125 G HA2 0.593 4.552 3.960 -0.001 0.000 0.299 125 G HA3 0.593 4.552 3.960 -0.001 0.000 0.299 125 G C 0.478 175.404 174.900 0.043 0.000 1.298 125 G CA -0.114 45.010 45.100 0.039 0.000 0.952 125 G HN 0.672 nan 8.290 nan 0.000 0.477 126 A N 0.345 123.190 122.820 0.041 0.000 1.908 126 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 126 A C 2.088 179.701 177.584 0.048 0.000 1.181 126 A CA 2.000 54.064 52.037 0.045 0.000 0.627 126 A CB -0.364 18.663 19.000 0.045 0.000 0.818 126 A HN 0.598 nan 8.150 nan 0.000 0.445 127 E N 0.243 120.470 120.200 0.045 0.000 2.049 127 E HA -0.224 4.126 4.350 -0.001 0.000 0.198 127 E C 1.891 178.519 176.600 0.046 0.000 1.007 127 E CA 1.715 58.141 56.400 0.044 0.000 0.809 127 E CB -0.479 29.245 29.700 0.039 0.000 0.749 127 E HN 0.791 nan 8.360 nan 0.000 0.450 128 E N 0.092 120.321 120.200 0.048 0.000 2.208 128 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 128 E C 2.276 178.914 176.600 0.062 0.000 0.988 128 E CA 0.327 56.759 56.400 0.053 0.000 0.828 128 E CB -0.058 29.675 29.700 0.055 0.000 0.763 128 E HN 0.286 nan 8.360 nan 0.000 0.478 129 I N 0.618 121.228 120.570 0.066 0.000 2.286 129 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 129 I C 2.307 178.471 176.117 0.079 0.000 1.104 129 I CA 0.689 62.037 61.300 0.080 0.000 1.397 129 I CB -0.102 37.942 38.000 0.075 0.000 1.072 129 I HN -0.045 nan 8.210 nan 0.000 0.417 130 V N 0.614 120.567 119.914 0.065 0.000 2.490 130 V HA -0.264 3.856 4.120 -0.001 0.000 0.250 130 V C 1.710 177.833 176.094 0.049 0.000 1.061 130 V CA 1.739 64.073 62.300 0.057 0.000 1.064 130 V CB -0.631 31.220 31.823 0.047 0.000 0.670 130 V HN 0.411 nan 8.190 nan 0.000 0.461 131 D N 0.005 120.433 120.400 0.047 0.000 2.363 131 D HA 0.096 4.736 4.640 -0.001 0.000 0.220 131 D C 1.719 178.043 176.300 0.041 0.000 0.994 131 D CA 1.128 55.151 54.000 0.039 0.000 0.890 131 D CB 0.389 41.211 40.800 0.037 0.000 0.906 131 D HN 0.553 nan 8.370 nan 0.000 0.530 132 G N 1.970 110.803 108.800 0.055 0.000 2.142 132 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.225 132 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.225 132 G C 0.155 175.089 174.900 0.056 0.000 1.015 132 G CA -0.230 44.904 45.100 0.056 0.000 0.716 132 G HN 0.267 nan 8.290 nan 0.000 0.508 133 N N 0.533 119.272 118.700 0.065 0.000 2.423 133 N HA 0.155 4.895 4.740 -0.001 0.000 0.275 133 N C 1.606 177.165 175.510 0.081 0.000 1.283 133 N CA 0.099 53.189 53.050 0.067 0.000 0.932 133 N CB 0.671 39.202 38.487 0.073 0.000 1.185 133 N HN 0.321 nan 8.380 nan 0.000 0.483 134 L N 5.791 127.049 121.223 0.059 0.000 2.017 134 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 134 L C 2.324 179.250 176.870 0.094 0.000 1.073 134 L CA 1.889 56.761 54.840 0.053 0.000 0.745 134 L CB -0.611 41.440 42.059 -0.014 0.000 0.894 134 L HN 0.640 nan 8.230 nan 0.000 0.432 135 K N -0.861 119.610 120.400 0.118 0.000 2.032 135 K HA -0.260 4.060 4.320 -0.001 0.000 0.209 135 K C 2.242 178.989 176.600 0.244 0.000 1.048 135 K CA 2.255 58.689 56.287 0.244 0.000 0.927 135 K CB -0.334 32.333 32.500 0.277 0.000 0.712 135 K HN 0.426 nan 8.250 nan 0.000 0.441 136 M N 0.472 120.176 119.600 0.173 0.000 2.175 136 M HA -0.139 4.341 4.480 -0.001 0.000 0.264 136 M C 1.527 177.928 176.300 0.169 0.000 1.063 136 M CA 1.694 57.087 55.300 0.155 0.000 1.119 136 M CB -0.004 32.664 32.600 0.113 0.000 1.377 136 M HN 0.174 nan 8.290 nan 0.000 0.415 137 T N 1.396 116.053 114.554 0.173 0.000 2.777 137 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 137 T C 1.721 176.578 174.700 0.263 0.000 1.040 137 T CA 1.294 63.513 62.100 0.198 0.000 1.141 137 T CB -0.325 68.666 68.868 0.206 0.000 0.868 137 T HN 0.385 nan 8.240 nan 0.000 0.444 138 L N 0.672 122.076 121.223 0.303 0.000 2.093 138 L HA 0.010 4.350 4.340 -0.001 0.000 0.208 138 L C 3.011 180.181 176.870 0.500 0.000 1.085 138 L CA 1.273 56.389 54.840 0.458 0.000 0.755 138 L CB -0.969 41.315 42.059 0.375 0.000 0.904 138 L HN 0.354 nan 8.230 nan 0.000 0.435 139 G N -0.318 108.704 108.800 0.368 0.000 2.418 139 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.217 139 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.217 139 G C 1.645 176.690 174.900 0.243 0.000 1.158 139 G CA 0.807 46.099 45.100 0.320 0.000 0.771 139 G HN 0.255 nan 8.290 nan 0.000 0.545 140 M N 0.159 119.864 119.600 0.174 0.000 2.086 140 M HA -0.025 4.455 4.480 -0.001 0.000 0.261 140 M C 2.284 178.603 176.300 0.032 0.000 1.067 140 M CA 1.422 56.773 55.300 0.085 0.000 1.116 140 M CB -0.153 32.484 32.600 0.062 0.000 1.348 140 M HN 0.096 nan 8.290 nan 0.000 0.407 141 I N -0.204 120.408 120.570 0.069 0.000 2.286 141 I HA -0.317 3.852 4.170 -0.001 0.000 0.248 141 I C 2.338 178.291 176.117 -0.273 0.000 1.115 141 I CA 1.378 62.646 61.300 -0.053 0.000 1.392 141 I CB -1.756 36.298 38.000 0.090 0.000 1.065 141 I HN 0.705 nan 8.210 nan 0.000 0.418 142 W N 2.166 123.244 121.300 -0.370 0.000 2.358 142 W HA -0.246 4.414 4.660 -0.000 0.000 0.303 142 W C 2.181 178.534 176.519 -0.278 0.000 1.208 142 W CA 1.729 58.795 57.345 -0.465 0.000 1.274 142 W CB -0.251 29.157 29.460 -0.088 0.000 1.138 142 W HN 0.084 nan 8.180 nan 0.000 0.515 143 T N 1.924 116.290 114.554 -0.313 0.000 2.759 143 T HA -0.226 4.124 4.350 -0.001 0.000 0.269 143 T C 1.768 176.258 174.700 -0.350 0.000 1.042 143 T CA 2.043 63.925 62.100 -0.363 0.000 1.140 143 T CB -0.376 68.418 68.868 -0.124 0.000 0.864 143 T HN 0.184 nan 8.240 nan 0.000 0.455 144 I N 0.270 120.696 120.570 -0.240 0.000 2.202 144 I HA -0.093 4.076 4.170 -0.001 0.000 0.242 144 I C 2.236 178.246 176.117 -0.179 0.000 1.091 144 I CA 1.186 62.453 61.300 -0.054 0.000 1.368 144 I CB -0.358 37.613 38.000 -0.049 0.000 1.058 144 I HN 0.210 nan 8.210 nan 0.000 0.410 145 I N 0.305 120.494 120.570 -0.634 0.000 2.163 145 I HA -0.318 3.852 4.170 -0.001 0.000 0.243 145 I C 2.552 178.237 176.117 -0.719 0.000 1.085 145 I CA 1.273 62.007 61.300 -0.942 0.000 1.347 145 I CB -0.324 36.924 38.000 -1.253 0.000 1.044 145 I HN 0.239 nan 8.210 nan 0.000 0.408 146 L N 1.071 121.668 121.223 -1.042 0.000 1.989 146 L HA -0.227 4.112 4.340 -0.001 0.000 0.211 146 L C 2.606 179.187 176.870 -0.482 0.000 1.071 146 L CA 1.910 56.212 54.840 -0.897 0.000 0.749 146 L CB -0.693 40.679 42.059 -1.145 0.000 0.890 146 L HN 0.075 nan 8.230 nan 0.000 0.431 147 R N -0.890 119.357 120.500 -0.423 0.000 2.073 147 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 147 R C 1.903 177.913 176.300 -0.484 0.000 1.134 147 R CA 2.091 57.921 56.100 -0.450 0.000 0.952 147 R CB -0.705 29.263 30.300 -0.555 0.000 0.850 147 R HN 0.435 nan 8.270 nan 0.000 0.433 148 F N -1.382 118.470 119.950 -0.164 0.000 2.754 148 F HA 0.374 4.901 4.527 -0.001 0.000 0.297 148 F C 1.711 177.492 175.800 -0.033 0.000 1.122 148 F CA 0.503 58.456 58.000 -0.078 0.000 1.400 148 F CB 0.369 39.349 39.000 -0.032 0.000 1.117 148 F HN 0.171 nan 8.300 nan 0.000 0.587 149 A N -1.221 121.668 122.820 0.115 0.000 2.390 149 A HA 0.416 4.736 4.320 -0.001 0.000 0.225 149 A C 1.511 179.216 177.584 0.200 0.000 1.232 149 A CA 0.215 52.380 52.037 0.214 0.000 0.964 149 A CB 0.031 19.217 19.000 0.310 0.000 1.064 149 A HN 0.289 nan 8.150 nan 0.000 0.525 150 I N -2.004 118.545 120.570 -0.034 0.000 4.228 150 I HA 0.011 4.180 4.170 -0.001 0.000 0.298 150 I C 2.224 178.263 176.117 -0.130 0.000 1.206 150 I CA 0.542 61.777 61.300 -0.108 0.000 1.322 150 I CB 0.005 37.902 38.000 -0.172 0.000 1.411 150 I HN 0.358 nan 8.210 nan 0.000 0.454 151 Q N 1.619 121.323 119.800 -0.161 0.000 2.096 151 Q HA -0.278 4.062 4.340 -0.001 0.000 0.208 151 Q C 0.983 176.917 176.000 -0.111 0.000 0.993 151 Q CA 2.282 57.995 55.803 -0.150 0.000 0.862 151 Q CB 0.053 28.670 28.738 -0.202 0.000 0.915 151 Q HN 0.417 nan 8.270 nan 0.000 0.416 152 D N 0.078 120.423 120.400 -0.092 0.000 2.363 152 D HA 0.059 4.698 4.640 -0.001 0.000 0.226 152 D C 0.166 176.444 176.300 -0.036 0.000 1.020 152 D CA 0.282 54.249 54.000 -0.054 0.000 0.892 152 D CB -0.002 40.778 40.800 -0.034 0.000 0.900 152 D HN 0.347 nan 8.370 nan 0.000 0.531 153 I N 0.769 121.283 120.570 -0.094 0.000 2.648 153 I HA -0.045 4.125 4.170 -0.001 0.000 0.284 153 I C 0.605 176.660 176.117 -0.104 0.000 1.153 153 I CA 0.482 61.669 61.300 -0.188 0.000 1.426 153 I CB 0.675 38.383 38.000 -0.486 0.000 1.381 153 I HN -0.214 nan 8.210 nan 0.000 0.571 154 S N 5.959 121.635 115.700 -0.040 0.000 2.668 154 S HA 0.557 5.027 4.470 -0.001 0.000 0.277 154 S C -1.278 173.360 174.600 0.064 0.000 1.170 154 S CA -0.566 57.641 58.200 0.012 0.000 0.994 154 S CB 1.454 64.668 63.200 0.023 0.000 1.051 154 S HN 0.418 nan 8.310 nan 0.000 0.484 155 V N 4.917 124.880 119.914 0.081 0.000 2.623 155 V HA 0.579 4.698 4.120 -0.001 0.000 0.304 155 V C -0.492 175.667 176.094 0.109 0.000 1.054 155 V CA -0.381 61.999 62.300 0.134 0.000 0.882 155 V CB 1.370 33.323 31.823 0.218 0.000 1.002 155 V HN 1.111 nan 8.190 nan 0.000 0.424 156 E N 4.374 124.633 120.200 0.098 0.000 2.228 156 E HA -0.243 4.106 4.350 -0.001 0.000 0.213 156 E C 0.429 177.064 176.600 0.059 0.000 1.282 156 E CA 0.872 57.318 56.400 0.076 0.000 0.707 156 E CB -0.940 28.808 29.700 0.079 0.000 1.150 156 E HN 0.994 nan 8.360 nan 0.000 0.362 157 E N -2.383 117.848 120.200 0.051 0.000 2.971 157 E HA -0.228 4.122 4.350 -0.001 0.000 0.278 157 E C -0.636 175.987 176.600 0.038 0.000 1.009 157 E CA 1.260 57.684 56.400 0.039 0.000 0.862 157 E CB -1.089 28.631 29.700 0.033 0.000 1.436 157 E HN 0.341 nan 8.360 nan 0.000 0.434 158 T N 0.459 115.041 114.554 0.047 0.000 2.812 158 T HA 0.473 4.823 4.350 -0.001 0.000 0.282 158 T C -0.162 174.560 174.700 0.037 0.000 0.990 158 T CA -0.217 61.911 62.100 0.046 0.000 0.960 158 T CB 1.670 70.576 68.868 0.063 0.000 0.948 158 T HN 0.213 nan 8.240 nan 0.000 0.438 159 S N 2.310 118.024 115.700 0.023 0.000 2.739 159 S HA 0.930 5.400 4.470 -0.001 0.000 0.306 159 S C 0.776 175.375 174.600 -0.002 0.000 1.115 159 S CA -0.122 58.077 58.200 -0.001 0.000 0.985 159 S CB 1.383 64.575 63.200 -0.013 0.000 1.133 159 S HN 1.589 nan 8.310 nan 0.000 0.541 160 A N 1.718 124.515 122.820 -0.038 0.000 5.584 160 A HA -0.333 3.987 4.320 -0.001 0.000 0.303 160 A C 1.559 179.150 177.584 0.012 0.000 1.923 160 A CA 1.737 53.750 52.037 -0.040 0.000 0.717 160 A CB -2.248 16.735 19.000 -0.029 0.000 1.281 160 A HN 1.284 nan 8.150 nan 0.000 0.379 161 K N -0.619 119.821 120.400 0.066 0.000 2.020 161 K HA -0.265 4.055 4.320 -0.001 0.000 0.212 161 K C 1.759 178.522 176.600 0.272 0.000 1.050 161 K CA 2.518 58.912 56.287 0.178 0.000 0.929 161 K CB -0.302 32.325 32.500 0.211 0.000 0.714 161 K HN 0.603 nan 8.250 nan 0.000 0.443 162 E N -0.445 119.861 120.200 0.176 0.000 2.150 162 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 162 E C 1.823 178.510 176.600 0.146 0.000 0.985 162 E CA 1.229 57.721 56.400 0.154 0.000 0.814 162 E CB -0.363 29.396 29.700 0.099 0.000 0.752 162 E HN 0.570 nan 8.360 nan 0.000 0.466 163 G N 0.466 109.332 108.800 0.110 0.000 2.394 163 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.215 163 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.215 163 G C 1.481 176.464 174.900 0.137 0.000 1.165 163 G CA 0.524 45.678 45.100 0.090 0.000 0.784 163 G HN 0.243 nan 8.290 nan 0.000 0.535 164 L N 0.188 121.488 121.223 0.129 0.000 2.046 164 L HA 0.110 4.449 4.340 -0.001 0.000 0.208 164 L C 2.503 179.703 176.870 0.550 0.000 1.077 164 L CA 1.388 56.366 54.840 0.229 0.000 0.747 164 L CB -0.527 41.621 42.059 0.149 0.000 0.896 164 L HN 0.183 nan 8.230 nan 0.000 0.432 165 L N -1.055 120.462 121.223 0.490 0.000 2.017 165 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 165 L C 2.317 179.289 176.870 0.171 0.000 1.073 165 L CA 1.777 56.728 54.840 0.184 0.000 0.745 165 L CB -0.809 41.212 42.059 -0.062 0.000 0.894 165 L HN 0.373 nan 8.230 nan 0.000 0.432 166 L N -1.290 120.044 121.223 0.185 0.000 2.083 166 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 166 L C 2.219 179.224 176.870 0.224 0.000 1.083 166 L CA 1.964 56.897 54.840 0.155 0.000 0.752 166 L CB -1.041 41.102 42.059 0.140 0.000 0.899 166 L HN 0.586 nan 8.230 nan 0.000 0.433 167 W N -0.367 121.020 121.300 0.145 0.000 2.335 167 W HA -0.263 4.397 4.660 -0.000 0.000 0.311 167 W C 2.600 179.255 176.519 0.226 0.000 1.213 167 W CA 2.166 59.636 57.345 0.208 0.000 1.274 167 W CB -0.770 28.861 29.460 0.285 0.000 1.148 167 W HN 0.225 nan 8.180 nan 0.000 0.498 168 C N 0.362 119.825 119.300 0.271 0.000 2.429 168 C HA -0.217 4.243 4.460 -0.001 0.000 0.277 168 C C 2.593 177.537 174.990 -0.077 0.000 1.262 168 C CA 1.626 60.685 59.018 0.067 0.000 1.733 168 C CB -1.327 26.662 27.740 0.416 0.000 2.010 168 C HN 0.471 nan 8.230 nan 0.000 0.483 169 Q N 0.004 119.788 119.800 -0.026 0.000 2.079 169 Q HA -0.120 4.220 4.340 -0.001 0.000 0.200 169 Q C 2.518 178.471 176.000 -0.077 0.000 0.974 169 Q CA 1.087 56.849 55.803 -0.067 0.000 0.840 169 Q CB -0.158 28.556 28.738 -0.040 0.000 0.898 169 Q HN 0.554 nan 8.270 nan 0.000 0.430 170 R N 0.774 121.233 120.500 -0.068 0.000 2.075 170 R HA -0.043 4.296 4.340 -0.001 0.000 0.232 170 R C 1.930 178.149 176.300 -0.136 0.000 1.126 170 R CA 1.003 57.059 56.100 -0.074 0.000 0.963 170 R CB -0.274 30.012 30.300 -0.024 0.000 0.858 170 R HN 0.134 nan 8.270 nan 0.000 0.435 171 K N 0.158 120.404 120.400 -0.258 0.000 2.217 171 K HA -0.016 4.304 4.320 -0.001 0.000 0.202 171 K C 1.769 178.288 176.600 -0.136 0.000 1.051 171 K CA 1.574 57.691 56.287 -0.283 0.000 0.952 171 K CB -0.303 31.889 32.500 -0.513 0.000 0.736 171 K HN 0.384 nan 8.250 nan 0.000 0.453 172 T N -2.358 112.123 114.554 -0.123 0.000 3.086 172 T HA 0.312 4.662 4.350 -0.001 0.000 0.250 172 T C 1.870 176.619 174.700 0.082 0.000 1.074 172 T CA 0.483 62.565 62.100 -0.030 0.000 0.988 172 T CB 0.303 69.061 68.868 -0.184 0.000 0.988 172 T HN 0.033 nan 8.240 nan 0.000 0.530 173 A N 3.554 126.371 122.820 -0.004 0.000 1.917 173 A HA -0.008 4.312 4.320 -0.001 0.000 0.219 173 A C 0.728 178.284 177.584 -0.047 0.000 1.182 173 A CA 1.409 53.428 52.037 -0.030 0.000 0.633 173 A CB -1.647 17.321 19.000 -0.053 0.000 0.819 173 A HN 0.603 nan 8.150 nan 0.000 0.448 174 P HA -0.053 nan 4.420 nan 0.000 0.237 174 P C -0.707 176.340 177.300 -0.422 0.000 1.178 174 P CA 0.574 63.500 63.100 -0.290 0.000 0.766 174 P CB -0.209 31.239 31.700 -0.419 0.000 0.876 175 Y N 0.445 120.655 120.300 -0.150 0.000 2.454 175 Y HA 0.274 4.823 4.550 -0.001 0.000 0.345 175 Y C 1.748 177.604 175.900 -0.074 0.000 0.970 175 Y CA -0.810 57.205 58.100 -0.141 0.000 1.204 175 Y CB 0.619 38.936 38.460 -0.237 0.000 1.122 175 Y HN -0.303 nan 8.280 nan 0.000 0.514 176 R N 1.507 122.033 120.500 0.042 0.000 2.152 176 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 176 R C 0.759 177.083 176.300 0.040 0.000 1.117 176 R CA 0.999 57.113 56.100 0.023 0.000 0.981 176 R CB -0.460 29.841 30.300 0.002 0.000 0.870 176 R HN 0.738 nan 8.270 nan 0.000 0.451 177 N N -0.117 118.636 118.700 0.089 0.000 2.313 177 N HA 0.016 4.756 4.740 -0.001 0.000 0.207 177 N C -0.332 175.198 175.510 0.033 0.000 1.141 177 N CA -0.056 53.029 53.050 0.058 0.000 0.830 177 N CB 0.320 38.848 38.487 0.068 0.000 1.008 177 N HN -0.160 nan 8.380 nan 0.000 0.481 178 V N 0.811 120.738 119.914 0.022 0.000 2.735 178 V HA 0.455 4.575 4.120 -0.001 0.000 0.310 178 V C -0.814 175.224 176.094 -0.093 0.000 1.061 178 V CA -0.964 61.300 62.300 -0.060 0.000 0.913 178 V CB 1.827 33.602 31.823 -0.080 0.000 1.005 178 V HN 0.302 nan 8.190 nan 0.000 0.428 179 N N 2.963 121.570 118.700 -0.156 0.000 2.751 179 N HA 0.244 4.984 4.740 -0.001 0.000 0.238 179 N C -1.279 174.100 175.510 -0.218 0.000 1.351 179 N CA -0.191 52.771 53.050 -0.148 0.000 0.751 179 N CB 1.374 39.801 38.487 -0.100 0.000 1.342 179 N HN 0.325 nan 8.380 nan 0.000 0.540 180 V N 3.142 122.894 119.914 -0.270 0.000 2.470 180 V HA 0.213 4.333 4.120 -0.001 0.000 0.276 180 V C 0.614 176.576 176.094 -0.220 0.000 1.040 180 V CA 0.315 62.411 62.300 -0.340 0.000 1.008 180 V CB 1.375 32.975 31.823 -0.371 0.000 0.990 180 V HN 0.595 nan 8.190 nan 0.000 0.477 181 Q N 3.211 122.884 119.800 -0.212 0.000 2.081 181 Q HA 0.233 4.573 4.340 -0.001 0.000 0.220 181 Q C -0.154 175.738 176.000 -0.180 0.000 0.775 181 Q CA 0.007 55.717 55.803 -0.154 0.000 0.983 181 Q CB 1.108 29.782 28.738 -0.106 0.000 1.188 181 Q HN 1.056 nan 8.270 nan 0.000 0.458 182 N N -2.036 116.515 118.700 -0.248 0.000 3.339 182 N HA 0.214 4.953 4.740 -0.001 0.000 0.275 182 N C -1.133 174.252 175.510 -0.208 0.000 1.514 182 N CA -0.672 52.185 53.050 -0.321 0.000 0.879 182 N CB -0.237 37.898 38.487 -0.586 0.000 1.557 182 N HN -0.121 nan 8.380 nan 0.000 0.524 183 F N 0.315 120.262 119.950 -0.005 0.000 2.925 183 F HA 0.385 4.912 4.527 -0.000 0.000 0.302 183 F C 0.901 176.785 175.800 0.139 0.000 1.189 183 F CA -0.252 57.825 58.000 0.129 0.000 1.346 183 F CB -0.019 39.014 39.000 0.055 0.000 0.954 183 F HN 0.546 nan 8.300 nan 0.000 0.506 184 H N -3.908 115.435 119.070 0.456 0.000 5.026 184 H HA 0.063 4.619 4.556 -0.001 0.000 0.093 184 H C 1.982 177.505 175.328 0.325 0.000 1.280 184 H CA 0.672 56.912 56.048 0.319 0.000 0.638 184 H CB -0.777 29.098 29.762 0.187 0.000 1.496 184 H HN -0.026 nan 8.280 nan 0.000 0.131 185 T N 0.238 115.067 114.554 0.459 0.000 2.803 185 T HA -0.114 4.236 4.350 -0.001 0.000 0.269 185 T C 1.873 176.656 174.700 0.139 0.000 1.052 185 T CA 1.812 64.080 62.100 0.280 0.000 1.136 185 T CB -0.791 68.237 68.868 0.265 0.000 0.864 185 T HN 0.309 nan 8.240 nan 0.000 0.467 186 S N 0.272 115.998 115.700 0.044 0.000 2.507 186 S HA 0.021 4.490 4.470 -0.001 0.000 0.235 186 S C 0.762 175.175 174.600 -0.312 0.000 0.988 186 S CA 0.743 58.834 58.200 -0.182 0.000 0.944 186 S CB -0.456 62.527 63.200 -0.362 0.000 0.762 186 S HN 0.822 nan 8.310 nan 0.000 0.526 187 W N 1.283 122.616 121.300 0.055 0.000 3.127 187 W HA 0.378 5.037 4.660 -0.000 0.000 0.344 187 W C 1.634 178.208 176.519 0.093 0.000 1.151 187 W CA -0.827 56.572 57.345 0.090 0.000 1.765 187 W CB -0.046 29.509 29.460 0.158 0.000 1.085 187 W HN 0.092 nan 8.180 nan 0.000 0.596 188 K N 0.804 121.343 120.400 0.233 0.000 2.147 188 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 188 K C 1.143 177.804 176.600 0.101 0.000 1.049 188 K CA 1.824 58.212 56.287 0.168 0.000 0.936 188 K CB -0.232 32.347 32.500 0.131 0.000 0.722 188 K HN 0.169 nan 8.250 nan 0.000 0.446 189 D N -1.301 119.132 120.400 0.054 0.000 2.339 189 D HA 0.057 4.696 4.640 -0.001 0.000 0.217 189 D C 1.095 177.393 176.300 -0.005 0.000 1.050 189 D CA 0.595 54.602 54.000 0.013 0.000 0.856 189 D CB 0.315 41.107 40.800 -0.013 0.000 0.922 189 D HN 0.221 nan 8.370 nan 0.000 0.518 190 G N 0.536 109.355 108.800 0.033 0.000 2.245 190 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.264 190 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.264 190 G C 1.093 175.996 174.900 0.004 0.000 0.985 190 G CA 0.623 45.733 45.100 0.017 0.000 0.625 190 G HN 0.429 nan 8.290 nan 0.000 0.536 191 L N 0.256 121.461 121.223 -0.029 0.000 2.093 191 L HA 0.080 4.420 4.340 -0.001 0.000 0.208 191 L C 3.349 180.201 176.870 -0.029 0.000 1.085 191 L CA 1.738 56.569 54.840 -0.015 0.000 0.755 191 L CB -0.718 41.329 42.059 -0.020 0.000 0.904 191 L HN 0.416 nan 8.230 nan 0.000 0.435 192 A N 0.093 122.820 122.820 -0.156 0.000 1.908 192 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 192 A C 2.222 179.723 177.584 -0.137 0.000 1.181 192 A CA 1.822 53.647 52.037 -0.353 0.000 0.627 192 A CB -0.679 17.769 19.000 -0.920 0.000 0.818 192 A HN 0.314 nan 8.150 nan 0.000 0.445 193 L N -0.526 120.770 121.223 0.123 0.000 2.056 193 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 193 L C 2.500 179.425 176.870 0.093 0.000 1.078 193 L CA 1.898 56.862 54.840 0.208 0.000 0.749 193 L CB -0.757 41.477 42.059 0.291 0.000 0.901 193 L HN 0.479 nan 8.230 nan 0.000 0.433 194 C N -0.748 118.611 119.300 0.099 0.000 2.425 194 C HA -0.093 4.367 4.460 -0.001 0.000 0.277 194 C C 2.975 178.028 174.990 0.106 0.000 1.280 194 C CA 0.637 59.745 59.018 0.150 0.000 1.744 194 C CB -1.500 26.328 27.740 0.146 0.000 1.989 194 C HN 0.689 nan 8.230 nan 0.000 0.491 195 A N -0.034 122.724 122.820 -0.103 0.000 1.930 195 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 195 A C 2.015 179.301 177.584 -0.497 0.000 1.175 195 A CA 1.385 52.951 52.037 -0.785 0.000 0.627 195 A CB -0.604 17.687 19.000 -1.182 0.000 0.815 195 A HN 0.473 nan 8.150 nan 0.000 0.443 196 L N 0.035 121.145 121.223 -0.188 0.000 2.046 196 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 196 L C 2.207 179.200 176.870 0.205 0.000 1.077 196 L CA 1.723 56.565 54.840 0.004 0.000 0.747 196 L CB -0.394 41.730 42.059 0.108 0.000 0.896 196 L HN 0.452 nan 8.230 nan 0.000 0.432 197 I N -1.616 119.102 120.570 0.246 0.000 2.233 197 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 197 I C 2.474 178.713 176.117 0.204 0.000 1.093 197 I CA 1.343 62.872 61.300 0.382 0.000 1.380 197 I CB -0.478 37.780 38.000 0.430 0.000 1.067 197 I HN 0.366 nan 8.210 nan 0.000 0.413 198 H N 1.094 120.193 119.070 0.048 0.000 2.387 198 H HA -0.218 4.338 4.556 -0.000 0.000 0.299 198 H C 2.214 177.534 175.328 -0.012 0.000 1.099 198 H CA 1.705 57.767 56.048 0.022 0.000 1.315 198 H CB 0.016 29.767 29.762 -0.017 0.000 1.380 198 H HN -0.011 nan 8.280 nan 0.000 0.513 199 R N -0.459 120.007 120.500 -0.057 0.000 2.096 199 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 199 R C 1.443 177.488 176.300 -0.426 0.000 1.127 199 R CA 2.129 58.118 56.100 -0.185 0.000 0.968 199 R CB -0.385 29.777 30.300 -0.231 0.000 0.861 199 R HN 0.571 nan 8.270 nan 0.000 0.440 200 H N -1.325 117.523 119.070 -0.369 0.000 2.516 200 H HA 0.366 4.921 4.556 -0.001 0.000 0.284 200 H C 0.078 175.233 175.328 -0.288 0.000 0.999 200 H CA 0.439 56.209 56.048 -0.464 0.000 1.303 200 H CB 0.571 29.649 29.762 -1.139 0.000 1.452 200 H HN -0.144 nan 8.280 nan 0.000 0.530 201 R N 1.437 121.884 120.500 -0.088 0.000 2.644 201 R HA 0.156 4.496 4.340 -0.001 0.000 0.271 201 R C -2.308 173.951 176.300 -0.069 0.000 1.687 201 R CA -1.429 54.655 56.100 -0.026 0.000 1.655 201 R CB 0.699 31.060 30.300 0.103 0.000 1.285 201 R HN 0.279 nan 8.270 nan 0.000 0.643 202 P HA -0.163 nan 4.420 nan 0.000 0.218 202 P C 0.354 177.644 177.300 -0.017 0.000 1.148 202 P CA 1.051 63.959 63.100 -0.320 0.000 0.822 202 P CB 0.470 31.897 31.700 -0.454 0.000 0.784 203 D N -0.273 120.110 120.400 -0.028 0.000 2.264 203 D HA -0.042 4.598 4.640 -0.001 0.000 0.208 203 D C 2.045 178.335 176.300 -0.017 0.000 0.966 203 D CA 0.711 54.705 54.000 -0.010 0.000 0.864 203 D CB -0.281 40.497 40.800 -0.038 0.000 0.933 203 D HN 0.282 nan 8.370 nan 0.000 0.499 204 L N -0.125 121.092 121.223 -0.009 0.000 2.313 204 L HA 0.105 4.444 4.340 -0.001 0.000 0.214 204 L C 0.899 177.824 176.870 0.093 0.000 1.119 204 L CA 0.622 55.444 54.840 -0.029 0.000 0.809 204 L CB 0.242 42.310 42.059 0.016 0.000 0.933 204 L HN -0.116 nan 8.230 nan 0.000 0.449 205 I N -0.747 119.933 120.570 0.184 0.000 2.569 205 I HA 0.144 4.314 4.170 -0.001 0.000 0.290 205 I C -0.810 175.448 176.117 0.234 0.000 1.088 205 I CA -0.585 60.846 61.300 0.218 0.000 1.047 205 I CB 2.619 40.780 38.000 0.269 0.000 1.237 205 I HN -0.200 nan 8.210 nan 0.000 0.421 206 D N 5.117 125.598 120.400 0.134 0.000 2.558 206 D HA 0.010 4.650 4.640 -0.001 0.000 0.221 206 D C 0.795 177.117 176.300 0.037 0.000 1.143 206 D CA 0.018 54.075 54.000 0.095 0.000 1.010 206 D CB 0.230 41.062 40.800 0.053 0.000 1.068 206 D HN 0.457 nan 8.370 nan 0.000 0.511 207 Y N 2.735 122.961 120.300 -0.124 0.000 2.193 207 Y HA -0.281 4.269 4.550 -0.001 0.000 0.285 207 Y C 2.200 178.029 175.900 -0.118 0.000 1.166 207 Y CA 2.060 60.033 58.100 -0.212 0.000 1.181 207 Y CB 0.030 38.157 38.460 -0.554 0.000 0.976 207 Y HN 0.449 nan 8.280 nan 0.000 0.520 208 A N -0.140 122.678 122.820 -0.002 0.000 2.024 208 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 208 A C 2.041 179.575 177.584 -0.083 0.000 1.164 208 A CA 1.849 53.875 52.037 -0.018 0.000 0.643 208 A CB -0.473 18.541 19.000 0.024 0.000 0.806 208 A HN 0.520 nan 8.150 nan 0.000 0.451 209 K N -0.624 119.718 120.400 -0.095 0.000 2.404 209 K HA 0.270 4.590 4.320 -0.001 0.000 0.194 209 K C -0.425 176.094 176.600 -0.135 0.000 1.023 209 K CA -0.174 56.060 56.287 -0.088 0.000 1.094 209 K CB 0.021 32.492 32.500 -0.048 0.000 0.841 209 K HN 0.418 nan 8.250 nan 0.000 0.523 210 L N 2.050 123.127 121.223 -0.243 0.000 2.331 210 L HA 0.225 4.565 4.340 -0.001 0.000 0.278 210 L C 0.131 176.864 176.870 -0.229 0.000 1.106 210 L CA -0.298 54.377 54.840 -0.275 0.000 0.824 210 L CB 0.664 42.440 42.059 -0.472 0.000 1.142 210 L HN -0.024 nan 8.230 nan 0.000 0.443 211 R N 2.062 122.470 120.500 -0.153 0.000 2.514 211 R HA 0.228 4.568 4.340 -0.001 0.000 0.301 211 R C 0.490 176.732 176.300 -0.097 0.000 0.962 211 R CA -0.807 55.228 56.100 -0.109 0.000 0.882 211 R CB 2.155 32.410 30.300 -0.073 0.000 1.143 211 R HN 0.471 nan 8.270 nan 0.000 0.452 212 K N 1.393 121.746 120.400 -0.079 0.000 2.280 212 K HA -0.152 4.168 4.320 -0.001 0.000 0.202 212 K C 0.301 176.874 176.600 -0.044 0.000 1.047 212 K CA 1.958 58.209 56.287 -0.060 0.000 0.942 212 K CB 0.171 32.645 32.500 -0.044 0.000 0.739 212 K HN 0.626 nan 8.250 nan 0.000 0.457 213 D N -0.847 119.529 120.400 -0.040 0.000 2.319 213 D HA -0.065 4.574 4.640 -0.001 0.000 0.230 213 D C -0.165 176.118 176.300 -0.029 0.000 1.094 213 D CA 0.101 54.084 54.000 -0.029 0.000 0.856 213 D CB 0.319 41.104 40.800 -0.024 0.000 0.915 213 D HN 0.022 nan 8.370 nan 0.000 0.517 214 D N 0.275 120.652 120.400 -0.040 0.000 2.749 214 D HA 0.130 4.769 4.640 -0.001 0.000 0.338 214 D C -1.510 174.763 176.300 -0.044 0.000 1.236 214 D CA -2.231 51.746 54.000 -0.038 0.000 0.845 214 D CB 0.904 41.677 40.800 -0.045 0.000 1.080 214 D HN -0.120 nan 8.370 nan 0.000 0.497 215 P HA -0.179 nan 4.420 nan 0.000 0.215 215 P C 1.685 178.960 177.300 -0.042 0.000 1.153 215 P CA 0.616 63.698 63.100 -0.030 0.000 0.853 215 P CB 0.560 32.257 31.700 -0.005 0.000 0.788 216 I N 0.165 120.718 120.570 -0.029 0.000 2.179 216 I HA -0.126 4.044 4.170 -0.001 0.000 0.242 216 I C 2.733 178.813 176.117 -0.062 0.000 1.088 216 I CA 1.962 63.243 61.300 -0.032 0.000 1.357 216 I CB -2.154 35.842 38.000 -0.005 0.000 1.051 216 I HN 0.032 nan 8.210 nan 0.000 0.409 217 G N 1.302 110.071 108.800 -0.051 0.000 2.418 217 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 217 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 217 G C 1.473 176.323 174.900 -0.084 0.000 1.158 217 G CA 0.524 45.592 45.100 -0.054 0.000 0.771 217 G HN 0.344 nan 8.290 nan 0.000 0.545 218 N N 0.648 119.289 118.700 -0.098 0.000 2.084 218 N HA -0.043 4.697 4.740 -0.001 0.000 0.190 218 N C 2.309 177.713 175.510 -0.178 0.000 1.030 218 N CA 0.759 53.741 53.050 -0.114 0.000 0.849 218 N CB -0.481 37.943 38.487 -0.105 0.000 1.012 218 N HN 0.292 nan 8.380 nan 0.000 0.423 219 L N 1.185 122.246 121.223 -0.269 0.000 1.994 219 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 219 L C 1.916 178.212 176.870 -0.956 0.000 1.071 219 L CA 1.028 55.480 54.840 -0.647 0.000 0.745 219 L CB -0.463 41.252 42.059 -0.573 0.000 0.892 219 L HN 0.149 nan 8.230 nan 0.000 0.431 220 N N -0.757 117.662 118.700 -0.467 0.000 2.223 220 N HA -0.142 4.597 4.740 -0.001 0.000 0.185 220 N C 1.808 177.290 175.510 -0.046 0.000 1.016 220 N CA 1.694 54.631 53.050 -0.188 0.000 0.863 220 N CB -0.348 38.128 38.487 -0.017 0.000 0.983 220 N HN 0.313 nan 8.380 nan 0.000 0.429 221 T N 1.070 115.591 114.554 -0.056 0.000 2.708 221 T HA -0.055 4.295 4.350 -0.001 0.000 0.266 221 T C 1.992 176.763 174.700 0.117 0.000 1.037 221 T CA 1.396 63.522 62.100 0.044 0.000 1.146 221 T CB -0.271 68.612 68.868 0.025 0.000 0.865 221 T HN 0.332 nan 8.240 nan 0.000 0.435 222 A N 1.307 124.167 122.820 0.067 0.000 1.877 222 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 222 A C 1.971 179.835 177.584 0.466 0.000 1.186 222 A CA 1.390 53.565 52.037 0.230 0.000 0.620 222 A CB -0.926 18.177 19.000 0.172 0.000 0.822 222 A HN 0.422 nan 8.150 nan 0.000 0.443 223 F N 0.287 120.422 119.950 0.308 0.000 2.095 223 F HA -0.120 4.406 4.527 -0.000 0.000 0.298 223 F C 2.405 178.352 175.800 0.246 0.000 1.104 223 F CA 1.268 59.467 58.000 0.331 0.000 1.232 223 F CB -1.296 37.831 39.000 0.211 0.000 0.987 223 F HN 0.355 nan 8.300 nan 0.000 0.475 224 E N -0.060 120.365 120.200 0.375 0.000 2.072 224 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 224 E C 2.410 179.136 176.600 0.209 0.000 0.985 224 E CA 1.170 57.709 56.400 0.231 0.000 0.801 224 E CB -0.299 29.503 29.700 0.170 0.000 0.750 224 E HN 0.117 nan 8.360 nan 0.000 0.452 225 V N 1.270 121.361 119.914 0.294 0.000 2.343 225 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 225 V C 2.282 178.590 176.094 0.358 0.000 1.051 225 V CA 1.876 64.413 62.300 0.395 0.000 1.036 225 V CB -0.655 31.418 31.823 0.417 0.000 0.654 225 V HN 0.335 nan 8.190 nan 0.000 0.451 226 A N -0.425 122.612 122.820 0.362 0.000 1.902 226 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 226 A C 2.306 179.953 177.584 0.105 0.000 1.181 226 A CA 2.038 54.229 52.037 0.257 0.000 0.623 226 A CB -0.517 18.703 19.000 0.367 0.000 0.818 226 A HN 0.645 nan 8.150 nan 0.000 0.443 227 E N -0.224 120.054 120.200 0.130 0.000 2.051 227 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 227 E C 2.105 178.677 176.600 -0.046 0.000 0.991 227 E CA 1.577 58.001 56.400 0.041 0.000 0.799 227 E CB -0.153 29.587 29.700 0.067 0.000 0.748 227 E HN 0.623 nan 8.360 nan 0.000 0.449 228 K N -0.790 119.541 120.400 -0.116 0.000 2.007 228 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 228 K C 1.712 178.074 176.600 -0.398 0.000 1.047 228 K CA 1.448 57.523 56.287 -0.353 0.000 0.937 228 K CB -0.058 32.052 32.500 -0.650 0.000 0.718 228 K HN 0.210 nan 8.250 nan 0.000 0.438 229 Y N -0.356 119.985 120.300 0.070 0.000 2.497 229 Y HA 0.166 4.715 4.550 -0.001 0.000 0.265 229 Y C 1.424 177.352 175.900 0.046 0.000 1.111 229 Y CA -0.053 58.087 58.100 0.067 0.000 1.288 229 Y CB 0.558 39.077 38.460 0.100 0.000 1.082 229 Y HN -0.056 nan 8.280 nan 0.000 0.536 230 L N -0.724 120.574 121.223 0.125 0.000 2.766 230 L HA 0.165 4.505 4.340 -0.001 0.000 0.242 230 L C 0.068 176.883 176.870 -0.090 0.000 1.136 230 L CA 0.084 54.927 54.840 0.004 0.000 0.933 230 L CB 0.291 42.299 42.059 -0.085 0.000 1.241 230 L HN 0.028 nan 8.230 nan 0.000 0.522 231 D N 1.774 122.133 120.400 -0.068 0.000 2.708 231 D HA -0.218 4.422 4.640 -0.001 0.000 0.236 231 D C -0.269 175.944 176.300 -0.145 0.000 1.146 231 D CA 0.735 54.678 54.000 -0.095 0.000 0.662 231 D CB -0.924 39.824 40.800 -0.086 0.000 1.059 231 D HN 0.280 nan 8.370 nan 0.000 0.428 232 I N 0.704 121.175 120.570 -0.164 0.000 2.330 232 I HA 0.297 4.467 4.170 -0.001 0.000 0.286 232 I C -1.900 174.186 176.117 -0.051 0.000 1.025 232 I CA -1.986 59.189 61.300 -0.209 0.000 1.197 232 I CB 1.493 39.205 38.000 -0.480 0.000 1.358 232 I HN -0.143 nan 8.210 nan 0.000 0.467 233 P HA 0.008 nan 4.420 nan 0.000 0.268 233 P C -0.731 176.624 177.300 0.090 0.000 1.208 233 P CA -0.197 62.909 63.100 0.011 0.000 0.777 233 P CB 0.449 32.130 31.700 -0.030 0.000 0.875 234 K N 2.321 122.738 120.400 0.028 0.000 2.412 234 K HA 0.130 4.450 4.320 -0.001 0.000 0.281 234 K C 0.882 177.369 176.600 -0.189 0.000 1.027 234 K CA 0.608 56.840 56.287 -0.092 0.000 0.989 234 K CB 0.218 32.655 32.500 -0.105 0.000 0.935 234 K HN 0.501 nan 8.250 nan 0.000 0.475 235 M N 2.383 121.706 119.600 -0.462 0.000 2.296 235 M HA 0.165 4.645 4.480 -0.001 0.000 0.291 235 M C -0.206 175.803 176.300 -0.485 0.000 1.013 235 M CA 0.115 55.207 55.300 -0.347 0.000 1.089 235 M CB 0.586 33.131 32.600 -0.093 0.000 1.677 235 M HN 0.368 nan 8.290 nan 0.000 0.584 236 L N 0.501 121.205 121.223 -0.864 0.000 2.342 236 L HA 0.475 4.815 4.340 -0.001 0.000 0.271 236 L C -0.536 176.049 176.870 -0.475 0.000 1.008 236 L CA -0.800 53.667 54.840 -0.620 0.000 0.818 236 L CB 1.741 43.415 42.059 -0.641 0.000 1.296 236 L HN -0.028 nan 8.230 nan 0.000 0.427 237 D N 1.216 121.528 120.400 -0.146 0.000 2.280 237 D HA 0.289 4.929 4.640 -0.001 0.000 0.236 237 D C 0.609 177.016 176.300 0.178 0.000 1.082 237 D CA -0.186 53.822 54.000 0.012 0.000 0.834 237 D CB 2.322 43.117 40.800 -0.008 0.000 1.100 237 D HN 0.657 nan 8.370 nan 0.000 0.486 238 A N 4.552 127.577 122.820 0.342 0.000 1.917 238 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 238 A C 1.844 179.515 177.584 0.146 0.000 1.182 238 A CA 1.544 53.757 52.037 0.293 0.000 0.633 238 A CB -0.319 18.796 19.000 0.192 0.000 0.819 238 A HN 0.644 nan 8.150 nan 0.000 0.448 239 E N 0.489 120.750 120.200 0.102 0.000 2.058 239 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 239 E C 1.705 178.341 176.600 0.059 0.000 0.997 239 E CA 1.468 57.906 56.400 0.064 0.000 0.801 239 E CB -0.274 29.452 29.700 0.044 0.000 0.746 239 E HN 0.593 nan 8.360 nan 0.000 0.450 240 D N -0.087 120.346 120.400 0.056 0.000 2.117 240 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 240 D C 1.848 178.188 176.300 0.067 0.000 0.987 240 D CA 0.760 54.786 54.000 0.043 0.000 0.829 240 D CB -0.037 40.774 40.800 0.017 0.000 0.961 240 D HN 0.137 nan 8.370 nan 0.000 0.460 241 I N 0.886 121.518 120.570 0.103 0.000 2.202 241 I HA -0.172 3.998 4.170 -0.001 0.000 0.242 241 I C 2.582 178.770 176.117 0.117 0.000 1.091 241 I CA 0.684 62.065 61.300 0.135 0.000 1.368 241 I CB -1.088 37.036 38.000 0.207 0.000 1.058 241 I HN -0.096 nan 8.210 nan 0.000 0.410 242 V N 1.343 121.315 119.914 0.097 0.000 2.379 242 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 242 V C 1.963 178.092 176.094 0.058 0.000 1.044 242 V CA 1.507 63.851 62.300 0.072 0.000 1.036 242 V CB -0.627 31.228 31.823 0.053 0.000 0.664 242 V HN 0.443 nan 8.190 nan 0.000 0.453 243 N N -0.616 118.115 118.700 0.051 0.000 2.422 243 N HA -0.000 4.739 4.740 -0.001 0.000 0.181 243 N C 0.601 176.134 175.510 0.037 0.000 1.080 243 N CA 0.316 53.389 53.050 0.038 0.000 0.893 243 N CB 0.248 38.752 38.487 0.029 0.000 0.973 243 N HN 0.385 nan 8.380 nan 0.000 0.456 244 T N 2.400 116.981 114.554 0.046 0.000 2.749 244 T HA 0.175 4.524 4.350 -0.001 0.000 0.295 244 T C -1.539 173.191 174.700 0.050 0.000 0.936 244 T CA -1.306 60.820 62.100 0.042 0.000 1.060 244 T CB 2.097 70.992 68.868 0.045 0.000 0.904 244 T HN -0.037 nan 8.240 nan 0.000 0.500 245 P HA -0.148 nan 4.420 nan 0.000 0.216 245 P C 0.312 177.641 177.300 0.049 0.000 1.167 245 P CA 1.267 64.389 63.100 0.038 0.000 0.914 245 P CB 0.292 32.005 31.700 0.022 0.000 0.793 246 K N -0.814 119.603 120.400 0.028 0.000 2.575 246 K HA 0.251 4.570 4.320 -0.001 0.000 0.236 246 K C -2.595 174.027 176.600 0.037 0.000 0.976 246 K CA -2.383 53.911 56.287 0.013 0.000 0.985 246 K CB 0.993 33.419 32.500 -0.123 0.000 1.198 246 K HN -0.066 nan 8.250 nan 0.000 0.464 247 P HA -0.055 nan 4.420 nan 0.000 0.268 247 P C -0.618 176.739 177.300 0.094 0.000 1.208 247 P CA -0.037 63.126 63.100 0.104 0.000 0.777 247 P CB 0.594 32.383 31.700 0.148 0.000 0.875 248 D N 0.524 120.956 120.400 0.052 0.000 2.434 248 D HA -0.058 4.582 4.640 -0.001 0.000 0.252 248 D C 1.557 177.874 176.300 0.027 0.000 1.185 248 D CA 0.089 54.101 54.000 0.020 0.000 0.886 248 D CB 0.549 41.344 40.800 -0.008 0.000 1.148 248 D HN 0.367 nan 8.370 nan 0.000 0.483 249 E N 3.064 123.290 120.200 0.042 0.000 2.208 249 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 249 E C 1.174 177.713 176.600 -0.101 0.000 0.988 249 E CA 0.670 57.119 56.400 0.082 0.000 0.828 249 E CB 0.085 29.928 29.700 0.237 0.000 0.763 249 E HN 0.420 nan 8.360 nan 0.000 0.478 250 K N 0.830 121.073 120.400 -0.261 0.000 2.057 250 K HA -0.028 4.291 4.320 -0.001 0.000 0.206 250 K C 2.316 178.840 176.600 -0.126 0.000 1.050 250 K CA 1.139 57.096 56.287 -0.550 0.000 0.935 250 K CB -0.154 31.769 32.500 -0.962 0.000 0.715 250 K HN 0.208 nan 8.250 nan 0.000 0.439 251 A N 1.525 124.321 122.820 -0.041 0.000 1.902 251 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 251 A C 2.126 179.745 177.584 0.058 0.000 1.181 251 A CA 1.251 53.324 52.037 0.060 0.000 0.623 251 A CB -0.564 18.397 19.000 -0.065 0.000 0.818 251 A HN 0.158 nan 8.150 nan 0.000 0.443 252 I N -0.759 119.806 120.570 -0.009 0.000 2.226 252 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 252 I C 2.732 178.755 176.117 -0.156 0.000 1.100 252 I CA 1.479 62.747 61.300 -0.052 0.000 1.374 252 I CB -0.293 37.657 38.000 -0.083 0.000 1.057 252 I HN 0.351 nan 8.210 nan 0.000 0.413 253 M N -0.226 119.209 119.600 -0.276 0.000 2.159 253 M HA -0.193 4.287 4.480 -0.001 0.000 0.263 253 M C 2.338 178.573 176.300 -0.108 0.000 1.063 253 M CA 1.866 56.891 55.300 -0.459 0.000 1.110 253 M CB -0.657 31.689 32.600 -0.424 0.000 1.374 253 M HN 0.262 nan 8.290 nan 0.000 0.411 254 T N -0.374 114.224 114.554 0.074 0.000 2.652 254 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 254 T C 1.546 176.393 174.700 0.245 0.000 1.039 254 T CA 1.521 63.689 62.100 0.114 0.000 1.153 254 T CB -0.498 68.469 68.868 0.166 0.000 0.863 254 T HN 0.349 nan 8.240 nan 0.000 0.428 255 Y N 1.760 122.135 120.300 0.125 0.000 2.145 255 Y HA -0.116 4.434 4.550 -0.001 0.000 0.286 255 Y C 2.384 178.476 175.900 0.319 0.000 1.145 255 Y CA 0.470 58.697 58.100 0.211 0.000 1.148 255 Y CB -0.780 37.772 38.460 0.154 0.000 0.981 255 Y HN -0.030 nan 8.280 nan 0.000 0.507 256 V N 0.300 120.315 119.914 0.169 0.000 2.469 256 V HA -0.311 3.809 4.120 -0.001 0.000 0.251 256 V C 2.606 178.849 176.094 0.249 0.000 1.064 256 V CA 2.073 64.455 62.300 0.137 0.000 1.066 256 V CB -1.258 30.512 31.823 -0.088 0.000 0.667 256 V HN 0.647 nan 8.190 nan 0.000 0.461 257 S N -1.020 114.763 115.700 0.139 0.000 2.419 257 S HA -0.244 4.225 4.470 -0.001 0.000 0.233 257 S C 1.929 176.655 174.600 0.209 0.000 1.016 257 S CA 1.704 59.978 58.200 0.123 0.000 0.974 257 S CB -1.083 62.190 63.200 0.122 0.000 0.786 257 S HN 0.595 nan 8.310 nan 0.000 0.492 258 C N 0.638 120.058 119.300 0.199 0.000 2.435 258 C HA 0.165 4.625 4.460 -0.001 0.000 0.279 258 C C 2.254 177.124 174.990 -0.200 0.000 1.321 258 C CA 0.262 59.297 59.018 0.029 0.000 1.752 258 C CB -1.799 25.866 27.740 -0.125 0.000 1.959 258 C HN 0.618 nan 8.230 nan 0.000 0.500 259 F N -0.482 119.376 119.950 -0.155 0.000 2.206 259 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 259 F C 2.312 177.971 175.800 -0.236 0.000 1.090 259 F CA 1.431 59.269 58.000 -0.270 0.000 1.323 259 F CB -1.054 37.953 39.000 0.013 0.000 1.028 259 F HN 0.233 nan 8.300 nan 0.000 0.492 260 Y N 0.433 120.631 120.300 -0.169 0.000 2.128 260 Y HA -0.288 4.261 4.550 -0.001 0.000 0.284 260 Y C 2.780 178.366 175.900 -0.523 0.000 1.154 260 Y CA 2.012 59.651 58.100 -0.769 0.000 1.149 260 Y CB -0.700 37.148 38.460 -1.020 0.000 0.976 260 Y HN 0.053 nan 8.280 nan 0.000 0.505 261 H N -0.625 118.335 119.070 -0.184 0.000 2.423 261 H HA 0.005 4.561 4.556 -0.000 0.000 0.297 261 H C 2.316 177.501 175.328 -0.239 0.000 1.075 261 H CA 1.087 57.023 56.048 -0.187 0.000 1.342 261 H CB -0.613 29.139 29.762 -0.017 0.000 1.395 261 H HN 0.519 nan 8.280 nan 0.000 0.530 262 A N 0.571 123.252 122.820 -0.232 0.000 1.898 262 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 262 A C 2.106 179.553 177.584 -0.227 0.000 1.181 262 A CA 0.958 52.799 52.037 -0.326 0.000 0.620 262 A CB -0.961 17.669 19.000 -0.617 0.000 0.819 262 A HN 0.311 nan 8.150 nan 0.000 0.442 263 F N -0.850 119.020 119.950 -0.133 0.000 2.743 263 F HA 0.156 4.683 4.527 -0.001 0.000 0.297 263 F C 2.544 178.275 175.800 -0.116 0.000 1.131 263 F CA 0.109 58.036 58.000 -0.123 0.000 1.426 263 F CB 0.181 39.010 39.000 -0.284 0.000 1.116 263 F HN 0.297 nan 8.300 nan 0.000 0.583 264 A N 0.509 123.251 122.820 -0.129 0.000 1.874 264 A HA 0.059 4.379 4.320 -0.001 0.000 0.214 264 A C 2.458 180.014 177.584 -0.047 0.000 1.189 264 A CA 1.429 53.342 52.037 -0.207 0.000 0.615 264 A CB -1.379 17.316 19.000 -0.508 0.000 0.830 264 A HN 0.339 nan 8.150 nan 0.000 0.443 265 G N -0.372 108.412 108.800 -0.028 0.000 2.422 265 G HA2 0.049 4.009 3.960 -0.001 0.000 0.218 265 G HA3 0.049 4.009 3.960 -0.001 0.000 0.218 265 G C 1.563 176.485 174.900 0.037 0.000 1.146 265 G CA 1.204 46.310 45.100 0.010 0.000 0.769 265 G HN 0.813 nan 8.290 nan 0.000 0.547 266 A N 0.030 122.890 122.820 0.066 0.000 2.209 266 A HA 0.181 4.500 4.320 -0.001 0.000 0.212 266 A C 1.986 179.632 177.584 0.104 0.000 1.158 266 A CA 1.645 53.741 52.037 0.099 0.000 0.742 266 A CB -0.183 18.916 19.000 0.164 0.000 0.790 266 A HN 0.519 nan 8.150 nan 0.000 0.472 267 E N -0.128 120.129 120.200 0.096 0.000 2.099 267 E HA -0.040 4.310 4.350 -0.001 0.000 0.191 267 E C 0.821 177.459 176.600 0.063 0.000 0.962 267 E CA -0.072 56.384 56.400 0.093 0.000 0.826 267 E CB -0.075 29.689 29.700 0.106 0.000 0.788 267 E HN 0.759 nan 8.360 nan 0.000 0.461 268 Q N 0.000 119.829 119.800 0.048 0.000 2.315 268 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 268 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 268 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 268 Q HN 0.000 nan 8.270 nan 0.000 0.481