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 2fh9_1_A DATA FIRST_RESID 46 DATA SEQUENCE LADGAHIGNY QIVKTLGEGS FGKVKLAYHT TTGQKVALKI INKKXXXXXX DATA SEQUENCE XXGRIEREIS YLRLLRHPHI IKLYDVIXXX XEIIMVIEYA GNELFDYIVQ DATA SEQUENCE RDKMSEQEAR RFFQQIISAV EYCHRHKIVH RDLKPENLLL DEHLNVKIAD DATA SEQUENCE FGLXXXXXXX NFLKTSCGSP NYAAPEVISG KLYAGPEVDV WSCGVILYVM DATA SEQUENCE LCRRLPFDDE SIPVLFKNIS NGVYTLPKFL SPGAAGLIKR MLIVNPLNRI DATA SEQUENCE SIHEIMQDDW FKVDLPEYLL PPDL 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 46 L HA 0.000 nan 4.340 nan 0.000 0.249 46 L C 0.000 176.876 176.870 0.010 0.000 1.165 46 L CA 0.000 54.849 54.840 0.015 0.000 0.813 46 L CB 0.000 42.068 42.059 0.015 0.000 0.961 47 A N -0.142 122.683 122.820 0.009 0.000 2.806 47 A HA 0.312 4.633 4.320 0.001 0.000 0.254 47 A C 0.513 178.097 177.584 -0.000 0.000 1.437 47 A CA 0.224 52.265 52.037 0.006 0.000 0.903 47 A CB 0.185 19.191 19.000 0.010 0.000 1.609 47 A HN 0.174 nan 8.150 nan 0.000 0.505 48 D N -0.478 119.922 120.400 -0.001 0.000 2.390 48 D HA -0.015 4.625 4.640 0.001 0.000 0.235 48 D C 1.397 177.695 176.300 -0.003 0.000 1.040 48 D CA 0.934 54.930 54.000 -0.007 0.000 0.923 48 D CB -0.296 40.503 40.800 -0.001 0.000 0.886 48 D HN 0.517 nan 8.370 nan 0.000 0.532 49 G N 0.582 109.385 108.800 0.006 0.000 2.733 49 G HA2 0.271 4.231 3.960 0.001 0.000 0.213 49 G HA3 0.271 4.231 3.960 0.001 0.000 0.213 49 G C 0.380 175.294 174.900 0.024 0.000 1.351 49 G CA 1.158 46.268 45.100 0.017 0.000 0.853 49 G HN 0.506 nan 8.290 nan 0.000 0.590 50 A N -3.707 119.139 122.820 0.044 0.000 2.456 50 A HA 0.540 4.861 4.320 0.001 0.000 0.294 50 A C -0.839 176.825 177.584 0.133 0.000 1.057 50 A CA -0.157 51.927 52.037 0.078 0.000 0.623 50 A CB -0.440 18.695 19.000 0.224 0.000 1.338 50 A HN 1.194 nan 8.150 nan 0.000 0.464 51 H N -1.451 117.573 119.070 -0.077 0.000 3.164 51 H HA -0.062 4.494 4.556 0.001 0.000 0.256 51 H C -0.745 174.560 175.328 -0.039 0.000 0.679 51 H CA 1.669 57.678 56.048 -0.066 0.000 0.790 51 H CB -0.388 29.338 29.762 -0.059 0.000 1.369 51 H HN 0.838 nan 8.280 nan 0.000 0.275 52 I N 1.862 122.447 120.570 0.026 0.000 2.630 52 I HA 0.206 4.377 4.170 0.001 0.000 0.279 52 I C 0.881 176.994 176.117 -0.007 0.000 1.235 52 I CA 0.347 61.668 61.300 0.034 0.000 1.096 52 I CB 1.482 39.515 38.000 0.055 0.000 1.318 52 I HN 1.049 nan 8.210 nan 0.000 0.457 53 G N 6.476 115.251 108.800 -0.042 0.000 2.266 53 G HA2 -0.312 3.649 3.960 0.001 0.000 0.269 53 G HA3 -0.312 3.649 3.960 0.001 0.000 0.269 53 G C 0.842 175.533 174.900 -0.348 0.000 0.863 53 G CA 1.199 46.225 45.100 -0.122 0.000 1.268 53 G HN 0.846 nan 8.290 nan 0.000 0.426 54 N N -2.464 115.995 118.700 -0.401 0.000 2.955 54 N HA -0.183 4.558 4.740 0.001 0.000 0.199 54 N C 0.042 175.033 175.510 -0.864 0.000 0.939 54 N CA 1.816 54.426 53.050 -0.734 0.000 1.028 54 N CB -1.091 36.772 38.487 -1.040 0.000 1.000 54 N HN 0.723 nan 8.380 nan 0.000 0.577 55 Y N 1.230 121.341 120.300 -0.316 0.000 2.393 55 Y HA 0.494 5.045 4.550 0.001 0.000 0.341 55 Y C 0.632 176.262 175.900 -0.451 0.000 0.988 55 Y CA -0.693 57.206 58.100 -0.336 0.000 1.078 55 Y CB 1.749 40.088 38.460 -0.201 0.000 1.203 55 Y HN -0.117 nan 8.280 nan 0.000 0.453 56 Q N 3.648 123.164 119.800 -0.474 0.000 2.316 56 Q HA 0.503 4.843 4.340 0.001 0.000 0.264 56 Q C -1.119 174.610 176.000 -0.452 0.000 0.987 56 Q CA -0.703 54.703 55.803 -0.660 0.000 0.852 56 Q CB 1.265 29.398 28.738 -1.008 0.000 1.287 56 Q HN 0.706 nan 8.270 nan 0.000 0.448 57 I N 3.591 124.004 120.570 -0.261 0.000 2.575 57 I HA 0.010 4.181 4.170 0.001 0.000 0.285 57 I C 0.591 176.610 176.117 -0.164 0.000 1.085 57 I CA -0.217 60.976 61.300 -0.179 0.000 1.403 57 I CB 1.193 39.135 38.000 -0.096 0.000 1.409 57 I HN 0.585 nan 8.210 nan 0.000 0.557 58 V N 4.082 123.916 119.914 -0.134 0.000 2.911 58 V HA 0.104 4.224 4.120 0.001 0.000 0.237 58 V C -0.466 175.602 176.094 -0.044 0.000 1.156 58 V CA 0.707 62.961 62.300 -0.077 0.000 1.180 58 V CB 0.105 31.891 31.823 -0.062 0.000 0.932 58 V HN 0.973 nan 8.190 nan 0.000 0.483 59 K N -0.132 120.236 120.400 -0.054 0.000 2.426 59 K HA 0.153 4.473 4.320 0.001 0.000 0.332 59 K C -0.504 176.076 176.600 -0.034 0.000 1.275 59 K CA 0.050 56.319 56.287 -0.030 0.000 1.121 59 K CB -0.101 32.392 32.500 -0.013 0.000 1.395 59 K HN -0.019 nan 8.250 nan 0.000 0.468 60 T N 3.348 117.887 114.554 -0.024 0.000 2.723 60 T HA -0.056 4.294 4.350 0.001 0.000 0.260 60 T C 0.714 175.400 174.700 -0.023 0.000 1.019 60 T CA 0.481 62.567 62.100 -0.024 0.000 1.155 60 T CB 0.063 68.926 68.868 -0.008 0.000 1.024 60 T HN 0.610 nan 8.240 nan 0.000 0.491 61 L N 4.420 125.624 121.223 -0.031 0.000 2.463 61 L HA 0.425 4.766 4.340 0.001 0.000 0.219 61 L C 1.420 178.257 176.870 -0.055 0.000 1.088 61 L CA 0.266 55.093 54.840 -0.023 0.000 0.849 61 L CB -0.011 42.048 42.059 0.001 0.000 1.012 61 L HN 0.863 nan 8.230 nan 0.000 0.468 62 G N -0.506 108.250 108.800 -0.075 0.000 2.519 62 G HA2 0.362 4.323 3.960 0.001 0.000 0.292 62 G HA3 0.362 4.323 3.960 0.001 0.000 0.292 62 G C -1.685 173.148 174.900 -0.112 0.000 1.507 62 G CA -0.599 44.416 45.100 -0.141 0.000 0.806 62 G HN -0.108 nan 8.290 nan 0.000 0.523 63 E N -1.183 118.918 120.200 -0.165 0.000 2.249 63 E HA 0.719 5.070 4.350 0.001 0.000 0.263 63 E C -0.200 176.382 176.600 -0.030 0.000 0.950 63 E CA -0.954 55.410 56.400 -0.060 0.000 0.827 63 E CB 2.461 32.158 29.700 -0.005 0.000 1.220 63 E HN 1.044 nan 8.360 nan 0.000 0.411 64 G N 0.156 108.984 108.800 0.046 0.000 1.985 64 G HA2 0.196 4.157 3.960 0.001 0.000 0.303 64 G HA3 0.196 4.157 3.960 0.001 0.000 0.303 64 G C 0.222 175.214 174.900 0.153 0.000 1.730 64 G CA -0.170 44.986 45.100 0.092 0.000 1.057 64 G HN 0.462 nan 8.290 nan 0.000 0.515 65 S N 0.168 115.863 115.700 -0.008 0.000 2.408 65 S HA -0.399 4.071 4.470 0.001 0.000 0.255 65 S C 1.400 175.706 174.600 -0.489 0.000 1.360 65 S CA 2.837 60.867 58.200 -0.285 0.000 1.631 65 S CB -0.851 62.051 63.200 -0.497 0.000 2.214 65 S HN 0.779 nan 8.310 nan 0.000 0.732 66 F N 0.084 120.039 119.950 0.007 0.000 2.444 66 F HA 0.604 5.132 4.527 0.001 0.000 0.263 66 F C 1.812 177.615 175.800 0.005 0.000 0.912 66 F CA 0.201 58.204 58.000 0.006 0.000 1.122 66 F CB -0.664 38.338 39.000 0.004 0.000 1.246 66 F HN 0.370 nan 8.300 nan 0.000 0.752 67 G N -0.175 108.787 108.800 0.270 0.000 3.257 67 G HA2 0.629 4.589 3.960 0.001 0.000 0.205 67 G HA3 0.629 4.589 3.960 0.001 0.000 0.205 67 G C -1.315 173.642 174.900 0.094 0.000 1.234 67 G CA -0.616 44.561 45.100 0.129 0.000 0.918 67 G HN 0.027 nan 8.290 nan 0.000 0.602 68 K N -1.598 118.831 120.400 0.048 0.000 2.279 68 K HA 0.772 5.092 4.320 0.001 0.000 0.238 68 K C -1.108 175.491 176.600 -0.001 0.000 1.084 68 K CA -0.861 55.439 56.287 0.020 0.000 0.885 68 K CB 1.564 34.071 32.500 0.010 0.000 1.319 68 K HN 0.273 nan 8.250 nan 0.000 0.494 69 V N 1.377 121.279 119.914 -0.020 0.000 2.487 69 V HA 0.440 4.560 4.120 0.001 0.000 0.298 69 V C -1.023 175.046 176.094 -0.041 0.000 1.028 69 V CA -0.823 61.458 62.300 -0.032 0.000 0.860 69 V CB 1.335 33.139 31.823 -0.031 0.000 0.991 69 V HN 0.548 nan 8.190 nan 0.000 0.427 70 K N 4.275 124.640 120.400 -0.059 0.000 2.371 70 K HA 0.610 4.931 4.320 0.001 0.000 0.251 70 K C -1.117 175.410 176.600 -0.121 0.000 0.934 70 K CA -1.042 55.199 56.287 -0.075 0.000 0.798 70 K CB 2.947 35.406 32.500 -0.068 0.000 1.204 70 K HN 0.435 nan 8.250 nan 0.000 0.427 71 L N 1.983 123.118 121.223 -0.148 0.000 2.426 71 L HA 0.438 4.779 4.340 0.001 0.000 0.271 71 L C -0.751 175.991 176.870 -0.213 0.000 1.169 71 L CA 0.643 55.333 54.840 -0.251 0.000 0.836 71 L CB 0.791 42.677 42.059 -0.288 0.000 1.112 71 L HN 0.888 nan 8.230 nan 0.000 0.465 72 A N 3.866 126.545 122.820 -0.235 0.000 2.594 72 A HA 0.636 4.957 4.320 0.001 0.000 0.295 72 A C -1.894 175.623 177.584 -0.112 0.000 1.071 72 A CA -0.512 51.394 52.037 -0.217 0.000 0.685 72 A CB 1.107 19.968 19.000 -0.231 0.000 1.285 72 A HN 0.775 nan 8.150 nan 0.000 0.405 73 Y N 0.462 120.742 120.300 -0.033 0.000 2.364 73 Y HA 0.649 5.200 4.550 0.002 0.000 0.340 73 Y C -0.002 175.985 175.900 0.144 0.000 0.975 73 Y CA -1.339 56.786 58.100 0.042 0.000 1.089 73 Y CB 0.772 39.240 38.460 0.014 0.000 1.192 73 Y HN 0.806 nan 8.280 nan 0.000 0.454 74 H N 4.012 123.322 119.070 0.401 0.000 3.107 74 H HA 0.001 4.558 4.556 0.001 0.000 0.301 74 H C 0.696 176.192 175.328 0.280 0.000 0.981 74 H CA 1.632 57.879 56.048 0.333 0.000 1.443 74 H CB 1.099 31.011 29.762 0.249 0.000 1.479 74 H HN 1.076 nan 8.280 nan 0.000 0.564 75 T N 3.294 117.817 114.554 -0.052 0.000 2.635 75 T HA -0.281 4.070 4.350 0.001 0.000 0.265 75 T C 1.863 176.687 174.700 0.206 0.000 1.058 75 T CA 2.999 65.137 62.100 0.062 0.000 1.162 75 T CB -0.186 68.594 68.868 -0.148 0.000 0.859 75 T HN 0.841 nan 8.240 nan 0.000 0.449 76 T N -0.039 114.687 114.554 0.286 0.000 2.904 76 T HA -0.034 4.317 4.350 0.001 0.000 0.243 76 T C 2.319 177.123 174.700 0.173 0.000 1.024 76 T CA 1.456 63.688 62.100 0.219 0.000 1.158 76 T CB -0.972 68.007 68.868 0.185 0.000 0.867 76 T HN 0.547 nan 8.240 nan 0.000 0.429 77 T N -0.661 114.003 114.554 0.184 0.000 2.904 77 T HA 0.301 4.651 4.350 0.001 0.000 0.267 77 T C 2.034 176.770 174.700 0.061 0.000 1.059 77 T CA 1.064 63.178 62.100 0.023 0.000 1.137 77 T CB -1.034 67.744 68.868 -0.151 0.000 0.879 77 T HN 1.208 nan 8.240 nan 0.000 0.467 78 G N 1.063 109.966 108.800 0.172 0.000 2.137 78 G HA2 -0.264 3.697 3.960 0.001 0.000 0.237 78 G HA3 -0.264 3.697 3.960 0.001 0.000 0.237 78 G C -0.204 174.777 174.900 0.135 0.000 1.002 78 G CA 0.185 45.350 45.100 0.109 0.000 0.702 78 G HN 0.888 nan 8.290 nan 0.000 0.515 79 Q N 0.582 120.485 119.800 0.173 0.000 2.313 79 Q HA 0.335 4.675 4.340 0.001 0.000 0.266 79 Q C 0.534 176.661 176.000 0.213 0.000 0.989 79 Q CA -0.123 55.769 55.803 0.147 0.000 0.890 79 Q CB 0.372 29.161 28.738 0.085 0.000 1.200 79 Q HN 0.433 nan 8.270 nan 0.000 0.396 80 K N 1.969 122.481 120.400 0.186 0.000 2.326 80 K HA 0.291 4.611 4.320 0.001 0.000 0.275 80 K C -0.631 176.061 176.600 0.154 0.000 1.018 80 K CA -0.256 56.113 56.287 0.137 0.000 0.962 80 K CB 1.352 33.922 32.500 0.118 0.000 0.953 80 K HN 0.351 nan 8.250 nan 0.000 0.475 81 V N 0.429 120.350 119.914 0.012 0.000 3.167 81 V HA 0.674 4.795 4.120 0.001 0.000 0.310 81 V C -1.608 174.427 176.094 -0.099 0.000 1.207 81 V CA -0.786 61.524 62.300 0.017 0.000 1.059 81 V CB 2.309 34.048 31.823 -0.139 0.000 1.079 81 V HN 0.890 nan 8.190 nan 0.000 0.446 82 A N 2.955 125.739 122.820 -0.059 0.000 2.319 82 A HA 0.827 5.147 4.320 0.001 0.000 0.310 82 A C -1.345 176.171 177.584 -0.113 0.000 1.152 82 A CA -0.421 51.577 52.037 -0.066 0.000 0.783 82 A CB 0.849 19.873 19.000 0.040 0.000 1.184 82 A HN 0.698 nan 8.150 nan 0.000 0.474 83 L N 2.833 123.980 121.223 -0.128 0.000 2.277 83 L HA 0.414 4.754 4.340 0.001 0.000 0.284 83 L C 0.309 177.136 176.870 -0.072 0.000 1.028 83 L CA -0.338 54.432 54.840 -0.118 0.000 0.835 83 L CB 1.362 43.340 42.059 -0.134 0.000 1.215 83 L HN 0.751 nan 8.230 nan 0.000 0.425 84 K N 5.244 125.607 120.400 -0.061 0.000 2.253 84 K HA 0.535 4.856 4.320 0.001 0.000 0.277 84 K C -0.681 175.895 176.600 -0.039 0.000 1.053 84 K CA -0.434 55.824 56.287 -0.048 0.000 0.892 84 K CB 0.760 33.225 32.500 -0.059 0.000 1.102 84 K HN 0.487 nan 8.250 nan 0.000 0.469 85 I N 5.917 126.477 120.570 -0.017 0.000 2.488 85 I HA 0.422 4.592 4.170 0.001 0.000 0.299 85 I C 0.046 176.175 176.117 0.020 0.000 0.984 85 I CA -0.857 60.443 61.300 0.000 0.000 1.250 85 I CB 1.085 39.093 38.000 0.014 0.000 1.389 85 I HN 0.543 nan 8.210 nan 0.000 0.488 86 I N 4.090 124.672 120.570 0.019 0.000 3.181 86 I HA 0.551 4.722 4.170 0.001 0.000 0.311 86 I C -0.383 175.776 176.117 0.070 0.000 1.287 86 I CA -0.681 60.648 61.300 0.049 0.000 0.958 86 I CB 2.436 40.383 38.000 -0.089 0.000 1.294 86 I HN 0.637 nan 8.210 nan 0.000 0.467 87 N N 1.258 120.036 118.700 0.131 0.000 3.277 87 N HA 0.009 4.749 4.740 0.001 0.000 0.291 87 N C -1.875 173.719 175.510 0.140 0.000 1.257 87 N CA -0.423 52.691 53.050 0.108 0.000 0.754 87 N CB 0.629 39.157 38.487 0.069 0.000 1.705 87 N HN 0.620 nan 8.380 nan 0.000 0.332 88 K N 1.062 121.515 120.400 0.089 0.000 4.814 88 K HA -0.208 4.113 4.320 0.001 0.000 0.295 88 K C -0.372 176.279 176.600 0.084 0.000 0.828 88 K CA 0.875 57.203 56.287 0.069 0.000 0.895 88 K CB -1.619 30.909 32.500 0.047 0.000 1.810 88 K HN 0.416 nan 8.250 nan 0.000 0.418 99 R N 2.094 122.604 120.500 0.018 0.000 2.514 99 R HA 0.235 4.576 4.340 0.001 0.000 0.216 99 R C 2.011 178.317 176.300 0.011 0.000 1.295 99 R CA 0.581 56.687 56.100 0.009 0.000 1.246 99 R CB -1.128 29.173 30.300 0.003 0.000 1.057 99 R HN 0.668 nan 8.270 nan 0.000 0.490 100 I N -3.055 117.521 120.570 0.009 0.000 2.339 100 I HA -0.087 4.084 4.170 0.001 0.000 0.245 100 I C 1.259 177.373 176.117 -0.005 0.000 1.096 100 I CA 0.870 62.167 61.300 -0.006 0.000 1.408 100 I CB -0.293 37.687 38.000 -0.033 0.000 1.092 100 I HN 0.056 nan 8.210 nan 0.000 0.423 101 E N 1.605 121.804 120.200 -0.001 0.000 2.097 101 E HA -0.242 4.108 4.350 0.001 0.000 0.196 101 E C 2.330 178.943 176.600 0.022 0.000 1.000 101 E CA 1.508 57.911 56.400 0.005 0.000 0.804 101 E CB -0.243 29.462 29.700 0.009 0.000 0.740 101 E HN 0.521 nan 8.360 nan 0.000 0.454 102 R N 0.700 121.213 120.500 0.021 0.000 2.083 102 R HA -0.180 4.160 4.340 0.001 0.000 0.237 102 R C 2.460 178.800 176.300 0.067 0.000 1.137 102 R CA 1.570 57.687 56.100 0.027 0.000 0.951 102 R CB -0.230 30.069 30.300 -0.002 0.000 0.851 102 R HN 0.255 nan 8.270 nan 0.000 0.434 103 E N 0.707 120.944 120.200 0.062 0.000 2.031 103 E HA -0.217 4.133 4.350 0.001 0.000 0.193 103 E C 1.835 178.497 176.600 0.104 0.000 0.994 103 E CA 1.323 57.788 56.400 0.108 0.000 0.800 103 E CB -0.001 29.736 29.700 0.060 0.000 0.752 103 E HN 0.094 nan 8.360 nan 0.000 0.447 104 I N 1.008 121.603 120.570 0.042 0.000 2.151 104 I HA -0.294 3.877 4.170 0.001 0.000 0.243 104 I C 2.638 178.782 176.117 0.045 0.000 1.080 104 I CA 1.440 62.752 61.300 0.019 0.000 1.339 104 I CB -0.852 37.143 38.000 -0.008 0.000 1.039 104 I HN 0.100 nan 8.210 nan 0.000 0.409 105 S N -0.899 114.841 115.700 0.067 0.000 2.368 105 S HA -0.263 4.208 4.470 0.001 0.000 0.225 105 S C 2.228 176.909 174.600 0.136 0.000 1.030 105 S CA 1.147 59.397 58.200 0.083 0.000 0.999 105 S CB -0.509 62.738 63.200 0.078 0.000 0.844 105 S HN 0.499 nan 8.310 nan 0.000 0.459 106 Y N 1.913 122.219 120.300 0.009 0.000 2.352 106 Y HA 0.100 4.651 4.550 0.001 0.000 0.292 106 Y C 1.768 177.677 175.900 0.015 0.000 1.136 106 Y CA 1.042 59.153 58.100 0.017 0.000 1.227 106 Y CB -0.360 38.109 38.460 0.015 0.000 0.991 106 Y HN 0.267 nan 8.280 nan 0.000 0.545 107 L N -0.585 120.610 121.223 -0.047 0.000 2.109 107 L HA -0.129 4.212 4.340 0.001 0.000 0.207 107 L C 2.505 179.311 176.870 -0.107 0.000 1.086 107 L CA 1.169 55.924 54.840 -0.141 0.000 0.760 107 L CB -0.532 41.486 42.059 -0.068 0.000 0.910 107 L HN 0.012 nan 8.230 nan 0.000 0.437 108 R N 0.555 121.032 120.500 -0.038 0.000 2.341 108 R HA -0.100 4.241 4.340 0.001 0.000 0.213 108 R C 1.914 178.207 176.300 -0.013 0.000 1.082 108 R CA 0.731 56.825 56.100 -0.010 0.000 1.017 108 R CB 0.032 30.347 30.300 0.025 0.000 0.860 108 R HN 0.396 nan 8.270 nan 0.000 0.473 109 L N 0.046 121.241 121.223 -0.046 0.000 2.354 109 L HA 0.126 4.467 4.340 0.001 0.000 0.212 109 L C 0.506 177.345 176.870 -0.052 0.000 1.091 109 L CA -0.076 54.750 54.840 -0.024 0.000 0.828 109 L CB 0.102 42.170 42.059 0.015 0.000 0.973 109 L HN 0.067 nan 8.230 nan 0.000 0.461 110 L N 2.156 123.288 121.223 -0.151 0.000 2.410 110 L HA 0.152 4.493 4.340 0.001 0.000 0.273 110 L C -0.169 176.656 176.870 -0.076 0.000 1.144 110 L CA 0.180 54.945 54.840 -0.125 0.000 0.863 110 L CB 0.064 41.986 42.059 -0.228 0.000 1.140 110 L HN 0.149 nan 8.230 nan 0.000 0.463 111 R N 3.307 123.769 120.500 -0.064 0.000 2.574 111 R HA 0.523 4.864 4.340 0.001 0.000 0.288 111 R C -1.187 174.836 176.300 -0.463 0.000 1.004 111 R CA -0.791 55.204 56.100 -0.175 0.000 0.895 111 R CB 2.130 32.385 30.300 -0.075 0.000 1.191 111 R HN 0.590 nan 8.270 nan 0.000 0.444 112 H N 3.216 121.977 119.070 -0.515 0.000 3.123 112 H HA 0.215 4.772 4.556 0.001 0.000 0.346 112 H C -2.220 172.917 175.328 -0.319 0.000 1.138 112 H CA -1.365 54.337 56.048 -0.578 0.000 1.273 112 H CB 2.661 31.889 29.762 -0.890 0.000 1.926 112 H HN 0.121 nan 8.280 nan 0.000 0.524 113 P HA -0.127 nan 4.420 nan 0.000 0.218 113 P C 0.318 177.317 177.300 -0.502 0.000 1.146 113 P CA 1.487 64.322 63.100 -0.442 0.000 0.820 113 P CB 0.153 31.577 31.700 -0.459 0.000 0.778 114 H N -2.271 117.049 119.070 0.417 0.000 2.492 114 H HA 0.352 4.908 4.556 0.001 0.000 0.264 114 H C -0.072 175.316 175.328 0.101 0.000 1.150 114 H CA -0.454 55.730 56.048 0.227 0.000 0.962 114 H CB 0.277 30.174 29.762 0.224 0.000 1.766 114 H HN 0.137 nan 8.280 nan 0.000 0.589 115 I N 1.468 122.102 120.570 0.107 0.000 2.545 115 I HA 0.145 4.316 4.170 0.001 0.000 0.292 115 I C 0.145 176.261 176.117 -0.001 0.000 1.040 115 I CA -0.736 60.602 61.300 0.062 0.000 1.068 115 I CB 2.151 40.127 38.000 -0.039 0.000 1.251 115 I HN -0.011 nan 8.210 nan 0.000 0.424 116 I N 5.608 126.181 120.570 0.005 0.000 2.752 116 I HA -0.021 4.150 4.170 0.001 0.000 0.286 116 I C 0.730 176.767 176.117 -0.133 0.000 1.180 116 I CA 0.342 61.598 61.300 -0.074 0.000 1.404 116 I CB -0.523 37.442 38.000 -0.060 0.000 1.389 116 I HN 0.499 nan 8.210 nan 0.000 0.549 117 K N 5.392 125.652 120.400 -0.233 0.000 2.185 117 K HA 0.228 4.548 4.320 0.001 0.000 0.271 117 K C -0.239 176.137 176.600 -0.373 0.000 1.013 117 K CA -0.818 55.304 56.287 -0.276 0.000 0.943 117 K CB 1.101 33.453 32.500 -0.248 0.000 0.998 117 K HN 0.252 nan 8.250 nan 0.000 0.468 118 L N 4.796 125.894 121.223 -0.208 0.000 2.352 118 L HA 0.127 4.467 4.340 0.001 0.000 0.272 118 L C 0.122 176.975 176.870 -0.028 0.000 1.109 118 L CA 0.098 54.853 54.840 -0.141 0.000 0.952 118 L CB -0.484 41.530 42.059 -0.075 0.000 1.314 118 L HN 0.589 nan 8.230 nan 0.000 0.427 119 Y N 1.765 122.066 120.300 0.001 0.000 2.069 119 Y HA -0.132 4.418 4.550 0.001 0.000 0.278 119 Y C 1.073 176.995 175.900 0.037 0.000 1.175 119 Y CA 1.210 59.323 58.100 0.022 0.000 1.134 119 Y CB -0.229 38.257 38.460 0.043 0.000 0.965 119 Y HN 0.775 nan 8.280 nan 0.000 0.498 120 D N -2.614 117.913 120.400 0.213 0.000 2.706 120 D HA 0.151 4.791 4.640 0.001 0.000 0.229 120 D C -1.877 174.491 176.300 0.113 0.000 1.145 120 D CA -0.431 53.656 54.000 0.144 0.000 0.746 120 D CB 0.556 41.450 40.800 0.157 0.000 2.093 120 D HN -0.061 nan 8.370 nan 0.000 0.473 121 V N 4.652 124.611 119.914 0.076 0.000 2.498 121 V HA 0.546 4.667 4.120 0.001 0.000 0.279 121 V C 0.116 176.249 176.094 0.066 0.000 1.048 121 V CA -0.087 62.246 62.300 0.056 0.000 0.967 121 V CB 0.581 32.424 31.823 0.032 0.000 0.988 121 V HN 0.617 nan 8.190 nan 0.000 0.473 128 I N 1.725 122.304 120.570 0.016 0.000 2.405 128 I HA 0.323 4.493 4.170 0.001 0.000 0.280 128 I C -0.622 175.493 176.117 -0.004 0.000 1.027 128 I CA -0.654 60.648 61.300 0.004 0.000 1.161 128 I CB 0.576 38.569 38.000 -0.011 0.000 1.300 128 I HN 0.229 nan 8.210 nan 0.000 0.463 129 I N 5.629 126.203 120.570 0.007 0.000 2.396 129 I HA 0.240 4.411 4.170 0.001 0.000 0.292 129 I C 0.904 177.020 176.117 -0.001 0.000 0.999 129 I CA 0.144 61.445 61.300 0.002 0.000 1.310 129 I CB 1.654 39.667 38.000 0.022 0.000 1.404 129 I HN 0.632 nan 8.210 nan 0.000 0.496 130 M N 4.586 124.171 119.600 -0.024 0.000 2.545 130 M HA 0.208 4.688 4.480 0.001 0.000 0.264 130 M C -0.156 176.135 176.300 -0.016 0.000 1.155 130 M CA 0.384 55.669 55.300 -0.024 0.000 1.162 130 M CB 0.497 33.066 32.600 -0.050 0.000 1.330 130 M HN 0.279 nan 8.290 nan 0.000 0.479 131 V N 2.265 122.149 119.914 -0.051 0.000 4.438 131 V HA -0.241 3.880 4.120 0.001 0.000 0.425 131 V C -0.758 175.319 176.094 -0.028 0.000 0.682 131 V CA 0.164 62.423 62.300 -0.068 0.000 1.725 131 V CB -2.098 29.734 31.823 0.015 0.000 2.088 131 V HN 0.255 nan 8.190 nan 0.000 0.484 132 I N 2.641 123.159 120.570 -0.086 0.000 2.648 132 I HA 0.492 4.663 4.170 0.001 0.000 0.304 132 I C 0.521 176.498 176.117 -0.233 0.000 1.009 132 I CA -0.382 60.810 61.300 -0.181 0.000 1.114 132 I CB 1.733 39.662 38.000 -0.119 0.000 1.293 132 I HN 0.712 nan 8.210 nan 0.000 0.449 133 E N 3.427 123.303 120.200 -0.538 0.000 2.392 133 E HA -0.025 4.326 4.350 0.001 0.000 0.264 133 E C -1.687 174.894 176.600 -0.031 0.000 1.024 133 E CA -0.037 56.118 56.400 -0.408 0.000 0.903 133 E CB 0.578 29.961 29.700 -0.529 0.000 0.963 133 E HN 0.484 nan 8.360 nan 0.000 0.432 134 Y N 2.986 123.274 120.300 -0.021 0.000 2.352 134 Y HA 0.550 5.101 4.550 0.001 0.000 0.339 134 Y C -1.183 174.717 175.900 -0.000 0.000 0.992 134 Y CA -0.687 57.404 58.100 -0.014 0.000 1.100 134 Y CB 1.478 39.943 38.460 0.009 0.000 1.192 134 Y HN 0.527 nan 8.280 nan 0.000 0.458 135 A N 3.689 126.061 122.820 -0.747 0.000 2.343 135 A HA 0.578 4.899 4.320 0.001 0.000 0.308 135 A C 0.504 177.538 177.584 -0.916 0.000 1.092 135 A CA -0.115 51.551 52.037 -0.619 0.000 0.751 135 A CB 0.966 19.790 19.000 -0.293 0.000 1.203 135 A HN 1.110 nan 8.150 nan 0.000 0.452 136 G N 1.648 110.020 108.800 -0.713 0.000 2.545 136 G HA2 0.096 4.057 3.960 0.001 0.000 0.212 136 G HA3 0.096 4.057 3.960 0.001 0.000 0.212 136 G C 0.382 175.183 174.900 -0.164 0.000 1.144 136 G CA 0.110 44.965 45.100 -0.409 0.000 0.813 136 G HN 0.682 nan 8.290 nan 0.000 0.531 137 N N 0.619 119.239 118.700 -0.133 0.000 2.463 137 N HA 0.468 5.209 4.740 0.001 0.000 0.270 137 N C -0.682 174.781 175.510 -0.078 0.000 1.205 137 N CA -0.226 52.787 53.050 -0.061 0.000 0.974 137 N CB 1.203 39.679 38.487 -0.018 0.000 1.197 137 N HN 0.130 nan 8.380 nan 0.000 0.504 138 E N 0.599 120.776 120.200 -0.038 0.000 2.171 138 E HA 0.124 4.474 4.350 0.001 0.000 0.271 138 E C 0.418 177.004 176.600 -0.024 0.000 0.916 138 E CA -0.625 55.738 56.400 -0.062 0.000 0.774 138 E CB 1.948 31.618 29.700 -0.049 0.000 1.128 138 E HN 0.394 nan 8.360 nan 0.000 0.403 139 L N 3.928 125.088 121.223 -0.105 0.000 2.030 139 L HA -0.270 4.071 4.340 0.001 0.000 0.222 139 L C 1.525 178.514 176.870 0.200 0.000 1.082 139 L CA 2.012 56.795 54.840 -0.095 0.000 0.785 139 L CB -0.480 41.443 42.059 -0.227 0.000 0.895 139 L HN 0.713 nan 8.230 nan 0.000 0.439 140 F N -0.974 118.946 119.950 -0.051 0.000 2.407 140 F HA -0.168 4.360 4.527 0.001 0.000 0.299 140 F C 2.077 177.894 175.800 0.028 0.000 1.097 140 F CA 0.205 58.207 58.000 0.003 0.000 1.422 140 F CB -0.247 38.760 39.000 0.012 0.000 1.067 140 F HN 0.244 nan 8.300 nan 0.000 0.539 141 D N -0.182 120.348 120.400 0.217 0.000 2.144 141 D HA -0.208 4.433 4.640 0.001 0.000 0.200 141 D C 1.759 178.133 176.300 0.125 0.000 0.978 141 D CA 1.069 55.151 54.000 0.136 0.000 0.833 141 D CB -0.554 40.306 40.800 0.100 0.000 0.961 141 D HN 0.335 nan 8.370 nan 0.000 0.470 142 Y N 1.427 121.758 120.300 0.050 0.000 2.242 142 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 142 Y C 2.132 178.070 175.900 0.062 0.000 1.137 142 Y CA 1.175 59.306 58.100 0.051 0.000 1.181 142 Y CB -0.236 38.247 38.460 0.039 0.000 0.989 142 Y HN -0.118 nan 8.280 nan 0.000 0.527 143 I N -0.195 120.431 120.570 0.094 0.000 2.252 143 I HA -0.248 3.923 4.170 0.001 0.000 0.245 143 I C 2.424 178.486 176.117 -0.093 0.000 1.102 143 I CA 1.381 62.679 61.300 -0.003 0.000 1.385 143 I CB -0.554 37.455 38.000 0.015 0.000 1.064 143 I HN 0.290 nan 8.210 nan 0.000 0.414 144 V N -1.177 118.701 119.914 -0.059 0.000 2.427 144 V HA -0.226 3.895 4.120 0.001 0.000 0.248 144 V C 2.278 178.326 176.094 -0.076 0.000 1.051 144 V CA 1.193 63.460 62.300 -0.055 0.000 1.048 144 V CB -0.919 30.896 31.823 -0.014 0.000 0.666 144 V HN 0.380 nan 8.190 nan 0.000 0.456 145 Q N 2.337 122.070 119.800 -0.112 0.000 1.895 145 Q HA -0.179 4.161 4.340 0.001 0.000 0.217 145 Q C 1.258 177.171 176.000 -0.145 0.000 1.003 145 Q CA 1.918 57.643 55.803 -0.130 0.000 0.871 145 Q CB -0.578 28.047 28.738 -0.188 0.000 0.941 145 Q HN 0.861 nan 8.270 nan 0.000 0.421 146 R N 2.673 123.032 120.500 -0.236 0.000 2.507 146 R HA 0.021 4.362 4.340 0.001 0.000 0.341 146 R C 0.348 176.593 176.300 -0.093 0.000 0.960 146 R CA -0.077 55.926 56.100 -0.161 0.000 1.032 146 R CB 0.147 30.331 30.300 -0.194 0.000 0.933 146 R HN 0.161 nan 8.270 nan 0.000 0.418 147 D N 2.805 123.171 120.400 -0.056 0.000 2.435 147 D HA -0.204 4.436 4.640 0.001 0.000 0.206 147 D C -0.008 176.280 176.300 -0.020 0.000 1.055 147 D CA 1.708 55.689 54.000 -0.032 0.000 0.908 147 D CB 0.207 40.996 40.800 -0.018 0.000 1.151 147 D HN 0.496 nan 8.370 nan 0.000 0.479 148 K N 1.158 121.554 120.400 -0.007 0.000 2.464 148 K HA 0.259 4.579 4.320 0.001 0.000 0.252 148 K C -0.151 176.452 176.600 0.005 0.000 1.000 148 K CA -0.237 56.053 56.287 0.005 0.000 0.951 148 K CB 1.556 34.071 32.500 0.024 0.000 1.183 148 K HN 0.280 nan 8.250 nan 0.000 0.445 149 M N 0.555 120.161 119.600 0.011 0.000 2.242 149 M HA 0.209 4.690 4.480 0.001 0.000 0.344 149 M C 0.425 176.741 176.300 0.025 0.000 1.140 149 M CA -0.135 55.187 55.300 0.035 0.000 1.160 149 M CB 0.899 33.555 32.600 0.094 0.000 1.491 149 M HN 0.350 nan 8.290 nan 0.000 0.459 150 S N 0.850 116.563 115.700 0.022 0.000 2.573 150 S HA 0.014 4.484 4.470 0.001 0.000 0.277 150 S C 0.781 175.388 174.600 0.012 0.000 1.346 150 S CA 0.084 58.287 58.200 0.005 0.000 1.034 150 S CB 0.939 64.137 63.200 -0.004 0.000 0.879 150 S HN 0.985 nan 8.310 nan 0.000 0.528 151 E N 1.085 121.288 120.200 0.006 0.000 2.160 151 E HA -0.239 4.112 4.350 0.001 0.000 0.195 151 E C 1.817 178.456 176.600 0.064 0.000 0.991 151 E CA 1.443 57.877 56.400 0.056 0.000 0.810 151 E CB -0.136 29.613 29.700 0.082 0.000 0.742 151 E HN 0.835 nan 8.360 nan 0.000 0.466 152 Q N 0.266 120.058 119.800 -0.013 0.000 2.230 152 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 152 Q C 1.743 177.688 176.000 -0.092 0.000 0.963 152 Q CA 1.330 57.079 55.803 -0.090 0.000 0.866 152 Q CB -0.217 28.458 28.738 -0.105 0.000 0.931 152 Q HN 0.299 nan 8.270 nan 0.000 0.452 153 E N 1.635 121.808 120.200 -0.045 0.000 2.072 153 E HA -0.045 4.306 4.350 0.001 0.000 0.190 153 E C 1.987 178.570 176.600 -0.029 0.000 0.982 153 E CA 1.372 57.729 56.400 -0.071 0.000 0.803 153 E CB -0.247 29.466 29.700 0.021 0.000 0.755 153 E HN 0.322 nan 8.360 nan 0.000 0.453 154 A N 1.475 124.365 122.820 0.117 0.000 1.851 154 A HA -0.240 4.081 4.320 0.001 0.000 0.216 154 A C 2.303 180.046 177.584 0.265 0.000 1.195 154 A CA 1.947 54.138 52.037 0.256 0.000 0.622 154 A CB -0.850 18.269 19.000 0.198 0.000 0.831 154 A HN 0.305 nan 8.150 nan 0.000 0.444 155 R N -0.247 120.369 120.500 0.194 0.000 2.153 155 R HA -0.255 4.085 4.340 0.001 0.000 0.252 155 R C 2.424 178.738 176.300 0.022 0.000 1.158 155 R CA 2.108 58.277 56.100 0.114 0.000 0.975 155 R CB -0.372 29.717 30.300 -0.353 0.000 0.871 155 R HN 0.616 nan 8.270 nan 0.000 0.450 156 R N -0.603 119.830 120.500 -0.110 0.000 2.091 156 R HA -0.175 4.166 4.340 0.001 0.000 0.238 156 R C 1.979 178.212 176.300 -0.112 0.000 1.136 156 R CA 2.011 57.986 56.100 -0.208 0.000 0.959 156 R CB -0.340 29.741 30.300 -0.366 0.000 0.856 156 R HN 0.191 nan 8.270 nan 0.000 0.437 157 F N -0.199 119.791 119.950 0.067 0.000 2.163 157 F HA -0.065 4.463 4.527 0.001 0.000 0.297 157 F C 2.067 177.941 175.800 0.122 0.000 1.094 157 F CA 0.796 58.840 58.000 0.073 0.000 1.290 157 F CB -0.969 38.113 39.000 0.136 0.000 1.017 157 F HN 0.007 nan 8.300 nan 0.000 0.483 158 F N 1.308 121.426 119.950 0.279 0.000 2.161 158 F HA -0.251 4.277 4.527 0.000 0.000 0.300 158 F C 2.282 178.237 175.800 0.258 0.000 1.089 158 F CA 1.687 59.849 58.000 0.271 0.000 1.282 158 F CB -0.624 38.588 39.000 0.354 0.000 1.010 158 F HN 0.047 nan 8.300 nan 0.000 0.485 159 Q N -0.460 119.394 119.800 0.090 0.000 2.079 159 Q HA -0.219 4.121 4.340 0.001 0.000 0.200 159 Q C 2.219 178.177 176.000 -0.069 0.000 0.974 159 Q CA 1.694 57.464 55.803 -0.056 0.000 0.840 159 Q CB -0.333 28.206 28.738 -0.331 0.000 0.898 159 Q HN 0.553 nan 8.270 nan 0.000 0.430 160 Q N 0.447 120.161 119.800 -0.144 0.000 2.084 160 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 160 Q C 2.087 177.984 176.000 -0.170 0.000 0.978 160 Q CA 1.148 56.752 55.803 -0.332 0.000 0.844 160 Q CB -0.053 28.260 28.738 -0.708 0.000 0.898 160 Q HN 0.398 nan 8.270 nan 0.000 0.426 161 I N 0.402 120.908 120.570 -0.106 0.000 2.142 161 I HA -0.283 3.887 4.170 0.001 0.000 0.240 161 I C 2.059 178.092 176.117 -0.141 0.000 1.078 161 I CA 0.849 62.094 61.300 -0.091 0.000 1.343 161 I CB -0.327 37.641 38.000 -0.054 0.000 1.046 161 I HN 0.250 nan 8.210 nan 0.000 0.405 162 I N 0.357 120.778 120.570 -0.248 0.000 2.264 162 I HA -0.298 3.872 4.170 0.001 0.000 0.248 162 I C 2.817 178.869 176.117 -0.108 0.000 1.111 162 I CA 1.589 62.733 61.300 -0.260 0.000 1.382 162 I CB -1.305 36.438 38.000 -0.427 0.000 1.060 162 I HN 0.277 nan 8.210 nan 0.000 0.418 163 S N 0.828 116.523 115.700 -0.009 0.000 2.368 163 S HA -0.152 4.318 4.470 0.001 0.000 0.225 163 S C 2.272 176.865 174.600 -0.011 0.000 1.030 163 S CA 1.537 59.789 58.200 0.086 0.000 0.999 163 S CB -0.154 63.151 63.200 0.175 0.000 0.844 163 S HN 0.467 nan 8.310 nan 0.000 0.459 164 A N 0.750 123.441 122.820 -0.216 0.000 1.902 164 A HA -0.008 4.313 4.320 0.001 0.000 0.217 164 A C 2.362 179.846 177.584 -0.167 0.000 1.181 164 A CA 1.843 53.559 52.037 -0.535 0.000 0.623 164 A CB -1.037 17.814 19.000 -0.250 0.000 0.818 164 A HN 0.476 nan 8.150 nan 0.000 0.443 165 V N 0.169 120.043 119.914 -0.068 0.000 2.358 165 V HA -0.207 3.914 4.120 0.001 0.000 0.246 165 V C 2.668 178.589 176.094 -0.288 0.000 1.047 165 V CA 2.089 64.322 62.300 -0.112 0.000 1.035 165 V CB -0.626 31.071 31.823 -0.210 0.000 0.658 165 V HN 0.660 nan 8.190 nan 0.000 0.452 166 E N -0.111 120.005 120.200 -0.139 0.000 2.058 166 E HA -0.286 4.064 4.350 0.001 0.000 0.194 166 E C 2.168 178.814 176.600 0.078 0.000 0.997 166 E CA 1.980 58.377 56.400 -0.005 0.000 0.801 166 E CB -0.373 29.396 29.700 0.115 0.000 0.746 166 E HN 0.698 nan 8.360 nan 0.000 0.450 167 Y N 0.671 120.951 120.300 -0.033 0.000 2.128 167 Y HA -0.288 4.263 4.550 0.001 0.000 0.284 167 Y C 2.657 178.549 175.900 -0.013 0.000 1.154 167 Y CA 2.222 60.332 58.100 0.017 0.000 1.149 167 Y CB -0.531 37.898 38.460 -0.051 0.000 0.976 167 Y HN 0.149 nan 8.280 nan 0.000 0.505 168 C N -0.475 118.760 119.300 -0.107 0.000 2.466 168 C HA -0.130 4.331 4.460 0.001 0.000 0.278 168 C C 2.479 177.516 174.990 0.078 0.000 1.288 168 C CA 1.229 60.115 59.018 -0.219 0.000 1.722 168 C CB -1.485 25.863 27.740 -0.652 0.000 2.017 168 C HN 0.637 nan 8.230 nan 0.000 0.488 169 H N -0.175 118.911 119.070 0.027 0.000 2.457 169 H HA -0.144 4.413 4.556 0.001 0.000 0.297 169 H C 2.558 177.893 175.328 0.011 0.000 1.092 169 H CA 0.965 57.038 56.048 0.043 0.000 1.309 169 H CB 0.026 29.812 29.762 0.039 0.000 1.382 169 H HN 0.431 nan 8.280 nan 0.000 0.535 170 R N 0.424 120.998 120.500 0.123 0.000 2.066 170 R HA -0.105 4.236 4.340 0.001 0.000 0.232 170 R C 0.983 177.246 176.300 -0.060 0.000 1.131 170 R CA 1.163 57.271 56.100 0.012 0.000 0.955 170 R CB 0.046 30.330 30.300 -0.027 0.000 0.851 170 R HN 0.397 nan 8.270 nan 0.000 0.432 171 H N 0.303 119.282 119.070 -0.151 0.000 2.682 171 H HA 0.111 4.668 4.556 0.001 0.000 0.293 171 H C 0.013 175.375 175.328 0.058 0.000 1.080 171 H CA 0.317 56.322 56.048 -0.072 0.000 1.189 171 H CB 0.037 29.673 29.762 -0.211 0.000 1.311 171 H HN -0.032 nan 8.280 nan 0.000 0.599 172 K N 0.397 120.869 120.400 0.120 0.000 3.071 172 K HA -0.127 4.194 4.320 0.001 0.000 0.265 172 K C -1.261 175.421 176.600 0.137 0.000 1.060 172 K CA 0.170 56.519 56.287 0.104 0.000 0.767 172 K CB -1.319 31.226 32.500 0.075 0.000 1.241 172 K HN 0.313 nan 8.250 nan 0.000 0.486 173 I N 1.103 121.769 120.570 0.161 0.000 2.411 173 I HA 0.245 4.416 4.170 0.001 0.000 0.284 173 I C 0.056 176.357 176.117 0.306 0.000 1.012 173 I CA -1.009 60.403 61.300 0.187 0.000 1.119 173 I CB 1.583 39.654 38.000 0.117 0.000 1.261 173 I HN -0.204 nan 8.210 nan 0.000 0.448 174 V N 6.374 126.420 119.914 0.220 0.000 2.407 174 V HA 0.166 4.287 4.120 0.001 0.000 0.278 174 V C 1.343 177.613 176.094 0.293 0.000 1.037 174 V CA -0.274 62.166 62.300 0.234 0.000 0.900 174 V CB 1.448 33.272 31.823 0.001 0.000 0.983 174 V HN 0.780 nan 8.190 nan 0.000 0.459 175 H N 4.504 123.732 119.070 0.264 0.000 2.276 175 H HA -0.026 4.531 4.556 0.001 0.000 0.301 175 H C 1.694 176.977 175.328 -0.074 0.000 1.073 175 H CA 2.186 58.197 56.048 -0.062 0.000 1.311 175 H CB 0.124 29.537 29.762 -0.582 0.000 1.379 175 H HN 0.665 nan 8.280 nan 0.000 0.494 176 R N -1.201 119.408 120.500 0.180 0.000 3.922 176 R HA -0.201 4.140 4.340 0.001 0.000 0.447 176 R C -0.586 175.777 176.300 0.105 0.000 1.035 176 R CA 1.174 57.322 56.100 0.081 0.000 1.289 176 R CB -1.603 28.698 30.300 0.002 0.000 1.906 176 R HN 0.494 nan 8.270 nan 0.000 0.540 177 D N 0.194 120.775 120.400 0.303 0.000 2.992 177 D HA 0.220 4.860 4.640 0.001 0.000 0.372 177 D C -0.713 175.523 176.300 -0.107 0.000 1.374 177 D CA -0.207 53.872 54.000 0.133 0.000 0.769 177 D CB 0.386 41.260 40.800 0.124 0.000 1.215 177 D HN 0.098 nan 8.370 nan 0.000 0.473 178 L N 2.266 123.298 121.223 -0.318 0.000 2.385 178 L HA 0.282 4.622 4.340 0.001 0.000 0.281 178 L C 0.541 177.191 176.870 -0.367 0.000 1.106 178 L CA 0.383 54.918 54.840 -0.509 0.000 0.856 178 L CB 0.090 41.904 42.059 -0.409 0.000 1.186 178 L HN 0.140 nan 8.230 nan 0.000 0.453 179 K N 2.556 122.670 120.400 -0.477 0.000 2.522 179 K HA 0.516 4.837 4.320 0.001 0.000 0.275 179 K C -2.745 173.444 176.600 -0.685 0.000 1.006 179 K CA -1.730 54.126 56.287 -0.719 0.000 0.890 179 K CB 1.419 33.621 32.500 -0.498 0.000 1.475 179 K HN -0.156 nan 8.250 nan 0.000 0.441 180 P HA -0.252 nan 4.420 nan 0.000 0.216 180 P C 0.530 177.554 177.300 -0.459 0.000 1.154 180 P CA 1.577 64.219 63.100 -0.765 0.000 0.865 180 P CB 0.067 31.451 31.700 -0.527 0.000 0.789 181 E N -1.450 118.567 120.200 -0.306 0.000 2.472 181 E HA -0.096 4.255 4.350 0.001 0.000 0.200 181 E C 0.827 177.312 176.600 -0.193 0.000 1.046 181 E CA 0.772 57.055 56.400 -0.196 0.000 0.871 181 E CB -0.992 28.634 29.700 -0.122 0.000 0.806 181 E HN 0.364 nan 8.360 nan 0.000 0.533 182 N N 0.291 118.840 118.700 -0.251 0.000 2.205 182 N HA 0.151 4.892 4.740 0.001 0.000 0.201 182 N C -0.151 175.220 175.510 -0.231 0.000 1.128 182 N CA 0.054 52.982 53.050 -0.203 0.000 0.867 182 N CB 0.816 39.185 38.487 -0.197 0.000 0.996 182 N HN 0.155 nan 8.380 nan 0.000 0.503 183 L N 2.033 123.076 121.223 -0.300 0.000 2.297 183 L HA 0.434 4.774 4.340 0.001 0.000 0.277 183 L C -0.159 176.572 176.870 -0.232 0.000 1.040 183 L CA -0.286 54.385 54.840 -0.282 0.000 0.867 183 L CB 0.586 42.406 42.059 -0.398 0.000 1.244 183 L HN -0.225 nan 8.230 nan 0.000 0.433 184 L N 3.092 124.218 121.223 -0.162 0.000 2.416 184 L HA 0.654 4.995 4.340 0.001 0.000 0.263 184 L C -0.301 176.497 176.870 -0.120 0.000 1.065 184 L CA -0.792 53.961 54.840 -0.144 0.000 0.798 184 L CB 1.351 43.323 42.059 -0.145 0.000 1.267 184 L HN 0.386 nan 8.230 nan 0.000 0.467 185 L N 0.263 121.416 121.223 -0.116 0.000 2.422 185 L HA 0.397 4.737 4.340 0.001 0.000 0.264 185 L C -1.277 175.542 176.870 -0.086 0.000 0.984 185 L CA -0.775 54.012 54.840 -0.088 0.000 0.819 185 L CB 2.427 44.412 42.059 -0.123 0.000 1.330 185 L HN 0.699 nan 8.230 nan 0.000 0.410 186 D N 0.002 120.373 120.400 -0.048 0.000 2.549 186 D HA 0.089 4.730 4.640 0.001 0.000 0.270 186 D C 0.706 176.938 176.300 -0.114 0.000 1.181 186 D CA -0.595 53.360 54.000 -0.074 0.000 1.070 186 D CB 0.528 41.313 40.800 -0.025 0.000 1.154 186 D HN 0.647 nan 8.370 nan 0.000 0.602 187 E N -1.056 119.013 120.200 -0.219 0.000 2.396 187 E HA -0.248 4.103 4.350 0.001 0.000 0.200 187 E C 0.486 176.854 176.600 -0.388 0.000 1.023 187 E CA 1.059 57.269 56.400 -0.318 0.000 0.857 187 E CB -0.482 28.968 29.700 -0.416 0.000 0.775 187 E HN 0.450 nan 8.360 nan 0.000 0.525 188 H N 0.320 119.395 119.070 0.008 0.000 2.594 188 H HA 0.302 4.858 4.556 0.000 0.000 0.279 188 H C 0.616 175.951 175.328 0.012 0.000 1.042 188 H CA 0.092 56.144 56.048 0.007 0.000 1.177 188 H CB 0.604 30.366 29.762 -0.000 0.000 1.524 188 H HN 0.099 nan 8.280 nan 0.000 0.537 189 L N 0.764 122.023 121.223 0.060 0.000 3.938 189 L HA -0.222 4.119 4.340 0.001 0.000 0.405 189 L C -0.676 176.315 176.870 0.202 0.000 1.202 189 L CA 0.197 55.068 54.840 0.051 0.000 0.920 189 L CB -1.401 40.653 42.059 -0.008 0.000 2.054 189 L HN 0.290 nan 8.230 nan 0.000 0.815 190 N N -0.066 118.759 118.700 0.208 0.000 2.430 190 N HA 0.500 5.241 4.740 0.001 0.000 0.292 190 N C 0.080 175.762 175.510 0.287 0.000 1.051 190 N CA -0.380 52.868 53.050 0.330 0.000 0.917 190 N CB 2.145 40.834 38.487 0.338 0.000 1.164 190 N HN -0.104 nan 8.380 nan 0.000 0.484 191 V N 2.342 122.454 119.914 0.331 0.000 2.775 191 V HA 0.163 4.284 4.120 0.001 0.000 0.299 191 V C 0.352 176.595 176.094 0.249 0.000 1.062 191 V CA 0.044 62.445 62.300 0.169 0.000 1.063 191 V CB 0.591 32.457 31.823 0.072 0.000 0.994 191 V HN 0.436 nan 8.190 nan 0.000 0.483 192 K N 5.026 125.481 120.400 0.091 0.000 2.613 192 K HA 0.504 4.825 4.320 0.001 0.000 0.248 192 K C -0.996 175.616 176.600 0.020 0.000 0.959 192 K CA -0.333 55.996 56.287 0.069 0.000 0.855 192 K CB 2.116 34.619 32.500 0.004 0.000 1.143 192 K HN 0.488 nan 8.250 nan 0.000 0.437 193 I N 2.469 123.078 120.570 0.065 0.000 2.416 193 I HA 0.197 4.368 4.170 0.001 0.000 0.288 193 I C 0.621 176.787 176.117 0.083 0.000 1.051 193 I CA -0.213 61.111 61.300 0.040 0.000 1.375 193 I CB 1.221 39.272 38.000 0.085 0.000 1.407 193 I HN 0.548 nan 8.210 nan 0.000 0.516 194 A N 3.876 126.708 122.820 0.021 0.000 2.282 194 A HA 0.513 4.834 4.320 0.001 0.000 0.324 194 A C 0.415 178.045 177.584 0.077 0.000 1.119 194 A CA -0.238 51.819 52.037 0.035 0.000 0.880 194 A CB 0.799 19.783 19.000 -0.026 0.000 1.294 194 A HN 0.822 nan 8.150 nan 0.000 0.493 195 D N -2.228 118.185 120.400 0.021 0.000 3.090 195 D HA -0.165 4.476 4.640 0.001 0.000 0.215 195 D C -0.351 175.809 176.300 -0.233 0.000 1.140 195 D CA 1.330 55.291 54.000 -0.066 0.000 0.937 195 D CB -1.681 39.096 40.800 -0.039 0.000 1.108 195 D HN 0.454 nan 8.370 nan 0.000 0.420 196 F N 0.151 120.006 119.950 -0.158 0.000 2.375 196 F HA 0.496 5.023 4.527 0.001 0.000 0.313 196 F C 1.528 177.236 175.800 -0.153 0.000 1.176 196 F CA 0.708 58.587 58.000 -0.201 0.000 1.142 196 F CB 1.102 40.099 39.000 -0.006 0.000 1.275 196 F HN 0.126 nan 8.300 nan 0.000 0.544 197 G N 3.025 111.988 108.800 0.273 0.000 3.295 197 G HA2 -0.206 3.755 3.960 0.001 0.000 0.686 197 G HA3 -0.206 3.755 3.960 0.001 0.000 0.686 197 G C -0.620 174.315 174.900 0.059 0.000 0.958 197 G CA -0.724 44.432 45.100 0.094 0.000 0.787 197 G HN 0.799 nan 8.290 nan 0.000 0.523 207 F N 1.720 121.680 119.950 0.016 0.000 2.678 207 F HA 0.426 4.954 4.527 0.001 0.000 0.291 207 F C 1.578 177.387 175.800 0.015 0.000 1.123 207 F CA -0.253 57.756 58.000 0.014 0.000 1.395 207 F CB -0.061 38.946 39.000 0.012 0.000 1.121 207 F HN 0.312 nan 8.300 nan 0.000 0.592 208 L N 0.294 121.332 121.223 -0.308 0.000 2.191 208 L HA -0.065 4.275 4.340 0.001 0.000 0.212 208 L C 0.601 177.449 176.870 -0.037 0.000 1.103 208 L CA 1.226 55.992 54.840 -0.123 0.000 0.769 208 L CB -0.324 41.597 42.059 -0.230 0.000 0.908 208 L HN 0.075 nan 8.230 nan 0.000 0.438 209 K N 0.261 120.631 120.400 -0.051 0.000 2.397 209 K HA 0.258 4.579 4.320 0.001 0.000 0.253 209 K C -0.414 176.194 176.600 0.014 0.000 0.932 209 K CA -0.579 55.698 56.287 -0.017 0.000 0.795 209 K CB 1.389 33.866 32.500 -0.038 0.000 1.159 209 K HN -0.045 nan 8.250 nan 0.000 0.424 210 T N 0.438 115.009 114.554 0.028 0.000 2.913 210 T HA 0.250 4.601 4.350 0.001 0.000 0.287 210 T C 0.705 175.421 174.700 0.027 0.000 1.008 210 T CA -0.442 61.682 62.100 0.040 0.000 1.067 210 T CB 1.403 70.300 68.868 0.048 0.000 0.996 210 T HN 0.410 nan 8.240 nan 0.000 0.513 211 S N 0.490 116.208 115.700 0.030 0.000 2.387 211 S HA 0.007 4.478 4.470 0.001 0.000 0.226 211 S C 1.490 176.100 174.600 0.016 0.000 1.026 211 S CA 0.494 58.706 58.200 0.021 0.000 0.972 211 S CB -0.755 62.459 63.200 0.024 0.000 0.814 211 S HN 1.036 nan 8.310 nan 0.000 0.477 212 C N 2.368 121.682 119.300 0.024 0.000 2.534 212 C HA 0.794 5.254 4.460 0.001 0.000 0.385 212 C C 1.259 176.263 174.990 0.024 0.000 1.264 212 C CA -1.305 57.726 59.018 0.022 0.000 2.342 212 C CB -0.456 27.306 27.740 0.037 0.000 2.564 212 C HN 0.363 nan 8.230 nan 0.000 0.603 213 G N 1.241 110.050 108.800 0.016 0.000 2.616 213 G HA2 0.428 4.388 3.960 0.001 0.000 0.268 213 G HA3 0.428 4.388 3.960 0.001 0.000 0.268 213 G C -0.104 174.828 174.900 0.054 0.000 1.213 213 G CA -0.344 44.769 45.100 0.022 0.000 0.926 213 G HN 1.233 nan 8.290 nan 0.000 0.523 214 S N 0.716 116.460 115.700 0.074 0.000 2.414 214 S HA 0.267 4.738 4.470 0.001 0.000 0.290 214 S C -0.818 173.889 174.600 0.180 0.000 1.160 214 S CA -1.194 57.090 58.200 0.140 0.000 1.069 214 S CB 0.812 64.109 63.200 0.162 0.000 1.012 214 S HN 0.286 nan 8.310 nan 0.000 0.510 215 P HA -0.201 nan 4.420 nan 0.000 0.219 215 P C 1.229 178.581 177.300 0.086 0.000 1.158 215 P CA 1.267 64.417 63.100 0.084 0.000 0.895 215 P CB 0.019 31.873 31.700 0.256 0.000 0.792 216 N N -2.063 116.733 118.700 0.161 0.000 2.322 216 N HA -0.191 4.549 4.740 0.001 0.000 0.189 216 N C 1.044 176.538 175.510 -0.026 0.000 1.012 216 N CA 1.297 54.395 53.050 0.079 0.000 0.880 216 N CB -0.364 38.143 38.487 0.034 0.000 0.967 216 N HN 0.386 nan 8.380 nan 0.000 0.439 217 Y N -0.274 120.101 120.300 0.124 0.000 2.481 217 Y HA 0.407 4.957 4.550 0.001 0.000 0.247 217 Y C 0.905 176.897 175.900 0.153 0.000 1.151 217 Y CA -0.496 57.695 58.100 0.153 0.000 1.238 217 Y CB 0.325 38.838 38.460 0.089 0.000 1.179 217 Y HN -0.114 nan 8.280 nan 0.000 0.524 218 A N 1.015 123.918 122.820 0.139 0.000 2.327 218 A HA 0.719 5.040 4.320 0.001 0.000 0.283 218 A C 0.451 177.812 177.584 -0.371 0.000 1.127 218 A CA -0.191 51.808 52.037 -0.062 0.000 0.810 218 A CB 0.055 18.964 19.000 -0.152 0.000 1.066 218 A HN 0.277 nan 8.150 nan 0.000 0.492 219 A N 3.250 125.710 122.820 -0.600 0.000 2.346 219 A HA 0.546 4.867 4.320 0.001 0.000 0.252 219 A C -1.443 175.558 177.584 -0.970 0.000 1.089 219 A CA -1.097 50.138 52.037 -1.338 0.000 0.797 219 A CB -0.353 18.154 19.000 -0.820 0.000 1.047 219 A HN 0.584 nan 8.150 nan 0.000 0.494 220 P HA -0.187 nan 4.420 nan 0.000 0.215 220 P C 0.850 177.880 177.300 -0.449 0.000 1.157 220 P CA 1.896 64.594 63.100 -0.669 0.000 0.874 220 P CB 0.057 31.401 31.700 -0.592 0.000 0.790 221 E N -0.899 119.060 120.200 -0.401 0.000 2.130 221 E HA -0.142 4.208 4.350 0.001 0.000 0.196 221 E C 1.886 178.334 176.600 -0.253 0.000 0.998 221 E CA 1.156 57.396 56.400 -0.267 0.000 0.806 221 E CB -0.954 28.607 29.700 -0.231 0.000 0.738 221 E HN 0.108 nan 8.360 nan 0.000 0.459 222 V N 0.668 120.398 119.914 -0.307 0.000 2.446 222 V HA -0.156 3.965 4.120 0.001 0.000 0.244 222 V C 2.066 177.998 176.094 -0.270 0.000 1.039 222 V CA 0.852 63.001 62.300 -0.251 0.000 1.045 222 V CB -0.264 31.419 31.823 -0.233 0.000 0.681 222 V HN 0.255 nan 8.190 nan 0.000 0.459 223 I N 1.594 121.929 120.570 -0.390 0.000 2.163 223 I HA -0.200 3.971 4.170 0.001 0.000 0.243 223 I C 2.581 178.514 176.117 -0.306 0.000 1.085 223 I CA 2.400 63.396 61.300 -0.507 0.000 1.347 223 I CB -1.246 36.300 38.000 -0.756 0.000 1.044 223 I HN 0.539 nan 8.210 nan 0.000 0.408 224 S N 0.331 115.886 115.700 -0.242 0.000 2.607 224 S HA 0.094 4.564 4.470 0.001 0.000 0.224 224 S C 1.664 176.209 174.600 -0.092 0.000 0.969 224 S CA 0.477 58.597 58.200 -0.133 0.000 0.927 224 S CB -0.443 62.681 63.200 -0.127 0.000 0.772 224 S HN 0.631 nan 8.310 nan 0.000 0.533 225 G N 0.851 109.585 108.800 -0.110 0.000 2.225 225 G HA2 -0.309 3.652 3.960 0.001 0.000 0.267 225 G HA3 -0.309 3.652 3.960 0.001 0.000 0.267 225 G C 0.042 174.906 174.900 -0.059 0.000 1.024 225 G CA 0.298 45.354 45.100 -0.073 0.000 0.784 225 G HN 0.596 nan 8.290 nan 0.000 0.507 226 K N -0.362 119.993 120.400 -0.075 0.000 2.561 226 K HA 0.219 4.539 4.320 0.001 0.000 0.280 226 K C 1.762 178.349 176.600 -0.021 0.000 0.975 226 K CA -0.294 55.965 56.287 -0.046 0.000 1.024 226 K CB 0.162 32.627 32.500 -0.057 0.000 0.883 226 K HN 0.028 nan 8.250 nan 0.000 0.496 227 L N 2.669 123.901 121.223 0.016 0.000 2.353 227 L HA -0.131 4.210 4.340 0.001 0.000 0.220 227 L C 0.144 177.074 176.870 0.099 0.000 1.133 227 L CA 1.322 56.187 54.840 0.041 0.000 0.798 227 L CB -0.777 41.308 42.059 0.043 0.000 0.922 227 L HN 0.612 nan 8.230 nan 0.000 0.445 228 Y N -0.273 120.003 120.300 -0.040 0.000 2.346 228 Y HA 0.596 5.146 4.550 0.001 0.000 0.332 228 Y C -0.603 175.266 175.900 -0.051 0.000 0.985 228 Y CA -1.480 56.596 58.100 -0.040 0.000 1.112 228 Y CB 1.338 39.776 38.460 -0.037 0.000 1.170 228 Y HN -0.086 nan 8.280 nan 0.000 0.447 229 A N 4.911 127.281 122.820 -0.751 0.000 2.293 229 A HA 0.713 5.034 4.320 0.001 0.000 0.312 229 A C 0.164 177.168 177.584 -0.967 0.000 1.309 229 A CA -0.045 51.604 52.037 -0.647 0.000 0.839 229 A CB -0.042 18.759 19.000 -0.332 0.000 1.155 229 A HN 1.059 nan 8.150 nan 0.000 0.501 230 G N 1.797 110.018 108.800 -0.965 0.000 2.543 230 G HA2 0.532 4.493 3.960 0.001 0.000 0.290 230 G HA3 0.532 4.493 3.960 0.001 0.000 0.290 230 G C -1.103 173.636 174.900 -0.269 0.000 1.310 230 G CA -1.227 43.524 45.100 -0.581 0.000 1.025 230 G HN 0.412 nan 8.290 nan 0.000 0.502 231 P HA -0.085 nan 4.420 nan 0.000 0.226 231 P C 0.740 178.007 177.300 -0.055 0.000 1.146 231 P CA 0.995 63.890 63.100 -0.343 0.000 0.773 231 P CB 0.253 31.514 31.700 -0.731 0.000 0.772 232 E N 0.386 120.570 120.200 -0.026 0.000 2.265 232 E HA -0.123 4.228 4.350 0.001 0.000 0.196 232 E C 2.066 178.717 176.600 0.084 0.000 0.996 232 E CA 1.119 57.551 56.400 0.054 0.000 0.832 232 E CB -1.464 28.262 29.700 0.044 0.000 0.756 232 E HN 0.292 nan 8.360 nan 0.000 0.491 233 V N -0.731 119.191 119.914 0.012 0.000 2.515 233 V HA -0.196 3.924 4.120 0.001 0.000 0.250 233 V C 1.395 177.565 176.094 0.127 0.000 1.058 233 V CA 1.860 64.173 62.300 0.022 0.000 1.064 233 V CB -0.317 31.456 31.823 -0.084 0.000 0.675 233 V HN -0.040 nan 8.190 nan 0.000 0.461 234 D N 0.836 121.325 120.400 0.149 0.000 2.144 234 D HA -0.080 4.560 4.640 0.001 0.000 0.200 234 D C 2.293 178.704 176.300 0.184 0.000 0.978 234 D CA 1.616 55.724 54.000 0.179 0.000 0.833 234 D CB -0.252 40.733 40.800 0.310 0.000 0.961 234 D HN 0.448 nan 8.370 nan 0.000 0.470 235 V N 0.913 120.952 119.914 0.208 0.000 2.295 235 V HA -0.214 3.907 4.120 0.001 0.000 0.246 235 V C 2.215 178.435 176.094 0.209 0.000 1.049 235 V CA 1.426 63.837 62.300 0.186 0.000 1.024 235 V CB -0.545 31.379 31.823 0.169 0.000 0.648 235 V HN 0.394 nan 8.190 nan 0.000 0.447 236 W N 1.136 122.466 121.300 0.050 0.000 2.317 236 W HA -0.235 4.426 4.660 0.001 0.000 0.318 236 W C 2.574 179.126 176.519 0.056 0.000 1.227 236 W CA 2.334 59.697 57.345 0.030 0.000 1.269 236 W CB -0.619 28.829 29.460 -0.020 0.000 1.155 236 W HN 0.324 nan 8.180 nan 0.000 0.484 237 S N 0.290 116.226 115.700 0.392 0.000 2.359 237 S HA -0.227 4.244 4.470 0.001 0.000 0.224 237 S C 1.876 176.611 174.600 0.225 0.000 1.035 237 S CA 1.780 60.170 58.200 0.317 0.000 1.018 237 S CB -0.981 62.343 63.200 0.208 0.000 0.876 237 S HN 0.341 nan 8.310 nan 0.000 0.448 238 C N 1.427 120.836 119.300 0.182 0.000 2.419 238 C HA -0.003 4.458 4.460 0.001 0.000 0.281 238 C C 2.839 177.977 174.990 0.248 0.000 1.336 238 C CA 0.371 59.528 59.018 0.230 0.000 1.770 238 C CB -1.806 26.060 27.740 0.211 0.000 1.929 238 C HN 0.744 nan 8.230 nan 0.000 0.509 239 G N 0.442 109.296 108.800 0.089 0.000 2.433 239 G HA2 -0.163 3.798 3.960 0.001 0.000 0.216 239 G HA3 -0.163 3.798 3.960 0.001 0.000 0.216 239 G C 1.675 176.518 174.900 -0.094 0.000 1.186 239 G CA 1.317 46.376 45.100 -0.067 0.000 0.779 239 G HN 0.381 nan 8.290 nan 0.000 0.543 240 V N 1.306 121.146 119.914 -0.122 0.000 2.287 240 V HA -0.188 3.932 4.120 0.001 0.000 0.248 240 V C 2.811 178.979 176.094 0.123 0.000 1.053 240 V CA 1.660 63.890 62.300 -0.116 0.000 1.027 240 V CB -0.463 31.283 31.823 -0.128 0.000 0.646 240 V HN 0.397 nan 8.190 nan 0.000 0.447 241 I N -0.553 120.204 120.570 0.312 0.000 2.163 241 I HA -0.281 3.890 4.170 0.001 0.000 0.243 241 I C 2.448 178.769 176.117 0.340 0.000 1.085 241 I CA 1.578 63.152 61.300 0.456 0.000 1.347 241 I CB -0.453 37.777 38.000 0.383 0.000 1.044 241 I HN 0.323 nan 8.210 nan 0.000 0.408 242 L N 0.354 121.709 121.223 0.220 0.000 2.012 242 L HA -0.284 4.057 4.340 0.001 0.000 0.210 242 L C 2.483 179.336 176.870 -0.029 0.000 1.073 242 L CA 1.912 56.749 54.840 -0.004 0.000 0.748 242 L CB -1.119 40.690 42.059 -0.416 0.000 0.891 242 L HN 0.244 nan 8.230 nan 0.000 0.431 243 Y N -0.694 119.515 120.300 -0.153 0.000 2.069 243 Y HA -0.331 4.220 4.550 0.001 0.000 0.278 243 Y C 2.395 178.228 175.900 -0.113 0.000 1.175 243 Y CA 2.606 60.604 58.100 -0.170 0.000 1.134 243 Y CB -0.353 37.974 38.460 -0.222 0.000 0.965 243 Y HN 0.041 nan 8.280 nan 0.000 0.498 244 V N 0.664 120.734 119.914 0.261 0.000 2.407 244 V HA -0.373 3.747 4.120 0.001 0.000 0.248 244 V C 2.274 178.328 176.094 -0.066 0.000 1.055 244 V CA 2.255 64.629 62.300 0.125 0.000 1.049 244 V CB -0.591 31.315 31.823 0.138 0.000 0.662 244 V HN 0.531 nan 8.190 nan 0.000 0.455 245 M N -1.053 118.525 119.600 -0.037 0.000 2.296 245 M HA -0.096 4.384 4.480 0.001 0.000 0.265 245 M C 2.001 178.253 176.300 -0.080 0.000 1.064 245 M CA 1.719 56.981 55.300 -0.062 0.000 1.109 245 M CB -0.265 32.398 32.600 0.105 0.000 1.396 245 M HN 0.296 nan 8.290 nan 0.000 0.430 246 L N -1.442 119.693 121.223 -0.147 0.000 2.202 246 L HA -0.055 4.286 4.340 0.001 0.000 0.205 246 L C 1.968 178.644 176.870 -0.323 0.000 1.083 246 L CA 0.501 55.181 54.840 -0.267 0.000 0.790 246 L CB -0.151 41.683 42.059 -0.375 0.000 0.942 246 L HN 0.353 nan 8.230 nan 0.000 0.452 247 C N -1.003 118.146 119.300 -0.252 0.000 2.926 247 C HA 0.200 4.661 4.460 0.001 0.000 0.272 247 C C 1.230 176.266 174.990 0.076 0.000 1.249 247 C CA -0.598 58.405 59.018 -0.026 0.000 1.691 247 C CB -0.595 26.975 27.740 -0.283 0.000 1.983 247 C HN 0.494 nan 8.230 nan 0.000 0.615 248 R N 0.338 120.837 120.500 -0.001 0.000 3.516 248 R HA -0.215 4.126 4.340 0.001 0.000 0.271 248 R C 0.006 176.327 176.300 0.035 0.000 1.098 248 R CA 0.825 56.919 56.100 -0.009 0.000 0.732 248 R CB -1.702 28.601 30.300 0.005 0.000 1.152 248 R HN 0.699 nan 8.270 nan 0.000 0.455 249 R N 0.211 120.768 120.500 0.094 0.000 2.663 249 R HA 0.385 4.725 4.340 0.001 0.000 0.267 249 R C -1.004 175.400 176.300 0.173 0.000 1.038 249 R CA -0.859 55.315 56.100 0.123 0.000 0.886 249 R CB 1.341 31.720 30.300 0.132 0.000 1.249 249 R HN 0.075 nan 8.270 nan 0.000 0.463 250 L N 4.606 125.854 121.223 0.041 0.000 2.349 250 L HA 0.315 4.656 4.340 0.001 0.000 0.275 250 L C -1.611 175.049 176.870 -0.349 0.000 1.115 250 L CA -1.899 52.866 54.840 -0.126 0.000 0.820 250 L CB 1.202 43.202 42.059 -0.098 0.000 1.135 250 L HN 0.568 nan 8.230 nan 0.000 0.445 251 P HA -0.118 nan 4.420 nan 0.000 0.214 251 P C -0.446 176.272 177.300 -0.970 0.000 1.163 251 P CA 1.345 63.592 63.100 -1.421 0.000 0.883 251 P CB 0.193 30.636 31.700 -2.096 0.000 0.788 252 F N -0.814 118.993 119.950 -0.239 0.000 2.469 252 F HA 0.618 5.146 4.527 0.001 0.000 0.332 252 F C 0.228 175.996 175.800 -0.053 0.000 1.103 252 F CA -0.845 57.111 58.000 -0.074 0.000 0.979 252 F CB 1.368 40.357 39.000 -0.018 0.000 1.137 252 F HN -0.196 nan 8.300 nan 0.000 0.463 253 D N 1.858 122.346 120.400 0.148 0.000 2.266 253 D HA 0.132 4.772 4.640 0.001 0.000 0.174 253 D C -2.336 174.015 176.300 0.086 0.000 1.096 253 D CA -0.242 53.820 54.000 0.104 0.000 0.853 253 D CB 1.662 42.492 40.800 0.050 0.000 3.128 253 D HN 0.649 nan 8.370 nan 0.000 0.484 254 D N 1.713 122.166 120.400 0.088 0.000 2.661 254 D HA 0.271 4.912 4.640 0.001 0.000 0.228 254 D C 0.585 176.915 176.300 0.049 0.000 1.210 254 D CA -0.338 53.700 54.000 0.064 0.000 0.826 254 D CB 1.866 42.708 40.800 0.069 0.000 1.542 254 D HN 0.252 nan 8.370 nan 0.000 0.447 255 E N 0.107 120.327 120.200 0.033 0.000 2.338 255 E HA -0.041 4.310 4.350 0.001 0.000 0.197 255 E C 0.054 176.659 176.600 0.008 0.000 1.007 255 E CA 0.447 56.860 56.400 0.023 0.000 0.849 255 E CB 0.183 29.894 29.700 0.017 0.000 0.774 255 E HN 0.177 nan 8.360 nan 0.000 0.506 256 S N 0.947 116.651 115.700 0.005 0.000 2.411 256 S HA 0.105 4.576 4.470 0.001 0.000 0.294 256 S C 1.376 175.947 174.600 -0.048 0.000 1.115 256 S CA -0.677 57.510 58.200 -0.020 0.000 1.071 256 S CB 0.153 63.345 63.200 -0.013 0.000 0.967 256 S HN 0.048 nan 8.310 nan 0.000 0.488 257 I N 6.854 127.358 120.570 -0.110 0.000 2.087 257 I HA -0.115 4.056 4.170 0.001 0.000 0.240 257 I C -0.657 175.253 176.117 -0.346 0.000 1.054 257 I CA 1.535 62.684 61.300 -0.253 0.000 1.311 257 I CB -2.732 35.049 38.000 -0.364 0.000 1.024 257 I HN 0.497 nan 8.210 nan 0.000 0.402 258 P HA -0.104 nan 4.420 nan 0.000 0.216 258 P C 2.199 179.485 177.300 -0.024 0.000 1.150 258 P CA 1.090 64.086 63.100 -0.174 0.000 0.843 258 P CB 0.012 31.648 31.700 -0.107 0.000 0.787 259 V N -0.619 119.293 119.914 -0.003 0.000 2.379 259 V HA -0.178 3.943 4.120 0.001 0.000 0.245 259 V C 2.333 178.497 176.094 0.117 0.000 1.044 259 V CA 1.332 63.665 62.300 0.054 0.000 1.036 259 V CB -1.157 30.691 31.823 0.041 0.000 0.664 259 V HN 0.058 nan 8.190 nan 0.000 0.453 260 L N -0.393 120.911 121.223 0.135 0.000 2.042 260 L HA -0.137 4.204 4.340 0.001 0.000 0.210 260 L C 2.167 179.239 176.870 0.336 0.000 1.076 260 L CA 2.201 57.183 54.840 0.236 0.000 0.749 260 L CB -0.830 41.384 42.059 0.259 0.000 0.893 260 L HN 0.230 nan 8.230 nan 0.000 0.432 261 F N 0.188 120.133 119.950 -0.008 0.000 2.186 261 F HA -0.108 4.419 4.527 0.001 0.000 0.299 261 F C 2.502 178.274 175.800 -0.047 0.000 1.090 261 F CA 1.371 59.343 58.000 -0.047 0.000 1.307 261 F CB -1.048 37.927 39.000 -0.042 0.000 1.019 261 F HN 0.174 nan 8.300 nan 0.000 0.489 262 K N 0.881 121.391 120.400 0.183 0.000 2.002 262 K HA -0.155 4.166 4.320 0.001 0.000 0.209 262 K C 1.841 178.495 176.600 0.091 0.000 1.048 262 K CA 1.649 57.999 56.287 0.104 0.000 0.930 262 K CB -0.465 32.088 32.500 0.088 0.000 0.714 262 K HN 0.014 nan 8.250 nan 0.000 0.438 263 N N 0.773 119.552 118.700 0.132 0.000 2.036 263 N HA -0.180 4.561 4.740 0.001 0.000 0.195 263 N C 1.940 177.519 175.510 0.116 0.000 1.037 263 N CA 1.916 55.085 53.050 0.198 0.000 0.855 263 N CB -0.381 38.291 38.487 0.309 0.000 1.033 263 N HN 0.259 nan 8.380 nan 0.000 0.423 264 I N 0.983 121.483 120.570 -0.116 0.000 2.151 264 I HA -0.266 3.905 4.170 0.001 0.000 0.243 264 I C 2.152 178.097 176.117 -0.287 0.000 1.080 264 I CA 1.029 62.026 61.300 -0.505 0.000 1.339 264 I CB -0.360 37.321 38.000 -0.533 0.000 1.039 264 I HN 0.042 nan 8.210 nan 0.000 0.409 265 S N 0.709 116.298 115.700 -0.186 0.000 2.400 265 S HA -0.125 4.346 4.470 0.001 0.000 0.232 265 S C 1.327 175.902 174.600 -0.042 0.000 1.025 265 S CA 1.243 59.357 58.200 -0.144 0.000 0.993 265 S CB -0.246 62.907 63.200 -0.080 0.000 0.808 265 S HN 0.451 nan 8.310 nan 0.000 0.478 266 N N 0.415 119.139 118.700 0.041 0.000 2.273 266 N HA 0.198 4.939 4.740 0.001 0.000 0.231 266 N C 0.631 176.261 175.510 0.200 0.000 1.134 266 N CA 0.387 53.496 53.050 0.099 0.000 0.856 266 N CB 0.605 39.146 38.487 0.090 0.000 1.068 266 N HN 0.383 nan 8.380 nan 0.000 0.510 267 G N 0.994 109.965 108.800 0.285 0.000 2.412 267 G HA2 -0.253 3.707 3.960 0.001 0.000 0.297 267 G HA3 -0.253 3.707 3.960 0.001 0.000 0.297 267 G C -0.119 175.126 174.900 0.576 0.000 0.965 267 G CA 0.126 45.542 45.100 0.527 0.000 1.134 267 G HN 0.180 nan 8.290 nan 0.000 0.511 268 V N 1.837 122.080 119.914 0.547 0.000 2.334 268 V HA 0.674 4.795 4.120 0.001 0.000 0.267 268 V C 0.153 176.501 176.094 0.423 0.000 1.040 268 V CA 0.018 62.546 62.300 0.380 0.000 0.866 268 V CB -0.078 31.890 31.823 0.241 0.000 1.019 268 V HN 0.719 nan 8.190 nan 0.000 0.468 269 Y N 2.021 122.332 120.300 0.017 0.000 2.656 269 Y HA 0.784 5.334 4.550 0.001 0.000 0.334 269 Y C -0.390 175.455 175.900 -0.091 0.000 1.179 269 Y CA -1.104 56.886 58.100 -0.184 0.000 1.050 269 Y CB 1.714 39.797 38.460 -0.629 0.000 1.308 269 Y HN 0.425 nan 8.280 nan 0.000 0.456 270 T N 0.649 115.113 114.554 -0.149 0.000 2.856 270 T HA 0.699 5.050 4.350 0.001 0.000 0.283 270 T C -1.149 173.555 174.700 0.007 0.000 1.008 270 T CA -0.788 61.212 62.100 -0.167 0.000 0.997 270 T CB 1.375 70.202 68.868 -0.069 0.000 0.992 270 T HN 0.774 nan 8.240 nan 0.000 0.454 271 L N 3.882 125.063 121.223 -0.070 0.000 2.257 271 L HA 0.434 4.775 4.340 0.001 0.000 0.290 271 L C -2.067 174.801 176.870 -0.003 0.000 1.044 271 L CA -2.068 52.782 54.840 0.017 0.000 0.810 271 L CB 1.017 43.056 42.059 -0.034 0.000 1.193 271 L HN 0.548 nan 8.230 nan 0.000 0.425 272 P HA 0.085 nan 4.420 nan 0.000 0.268 272 P C 0.133 177.514 177.300 0.134 0.000 1.205 272 P CA -0.241 62.898 63.100 0.066 0.000 0.771 272 P CB 0.707 32.538 31.700 0.219 0.000 0.858 273 K N 1.982 122.420 120.400 0.064 0.000 2.211 273 K HA -0.085 4.236 4.320 0.001 0.000 0.203 273 K C 1.554 178.268 176.600 0.190 0.000 1.050 273 K CA 1.248 57.579 56.287 0.073 0.000 0.945 273 K CB -0.393 32.109 32.500 0.004 0.000 0.732 273 K HN 0.629 nan 8.250 nan 0.000 0.451 274 F N 0.447 120.347 119.950 -0.083 0.000 2.805 274 F HA 0.141 4.668 4.527 0.000 0.000 0.301 274 F C 0.186 175.932 175.800 -0.089 0.000 1.196 274 F CA -0.664 57.291 58.000 -0.074 0.000 1.439 274 F CB -0.249 38.710 39.000 -0.069 0.000 1.117 274 F HN -0.193 nan 8.300 nan 0.000 0.581 275 L N 2.355 123.583 121.223 0.009 0.000 2.349 275 L HA 0.193 4.534 4.340 0.001 0.000 0.275 275 L C 0.918 177.704 176.870 -0.140 0.000 1.115 275 L CA -0.757 53.947 54.840 -0.227 0.000 0.820 275 L CB 1.376 43.301 42.059 -0.224 0.000 1.135 275 L HN 0.275 nan 8.230 nan 0.000 0.445 276 S N 2.506 118.109 115.700 -0.161 0.000 2.584 276 S HA 0.163 4.634 4.470 0.001 0.000 0.270 276 S C -1.883 172.654 174.600 -0.106 0.000 1.346 276 S CA -1.008 57.148 58.200 -0.075 0.000 1.018 276 S CB 0.786 63.999 63.200 0.021 0.000 0.899 276 S HN 0.437 nan 8.310 nan 0.000 0.542 277 P HA 0.067 nan 4.420 nan 0.000 0.218 277 P C 1.679 178.932 177.300 -0.078 0.000 1.149 277 P CA 1.351 64.423 63.100 -0.046 0.000 0.817 277 P CB -0.422 31.277 31.700 -0.002 0.000 0.785 278 G N 0.478 109.252 108.800 -0.043 0.000 2.484 278 G HA2 -0.252 3.709 3.960 0.001 0.000 0.215 278 G HA3 -0.252 3.709 3.960 0.001 0.000 0.215 278 G C 1.663 176.236 174.900 -0.544 0.000 1.219 278 G CA 1.145 46.211 45.100 -0.057 0.000 0.791 278 G HN 0.288 nan 8.290 nan 0.000 0.550 279 A N 1.359 123.510 122.820 -1.115 0.000 1.849 279 A HA 0.082 4.403 4.320 0.001 0.000 0.217 279 A C 2.880 180.078 177.584 -0.643 0.000 1.202 279 A CA 3.151 54.402 52.037 -1.310 0.000 0.629 279 A CB -1.236 17.111 19.000 -1.089 0.000 0.834 279 A HN 1.123 nan 8.150 nan 0.000 0.447 280 A N -0.852 121.723 122.820 -0.410 0.000 1.986 280 A HA 0.021 4.342 4.320 0.001 0.000 0.220 280 A C 2.395 179.879 177.584 -0.166 0.000 1.171 280 A CA 2.239 54.135 52.037 -0.235 0.000 0.640 280 A CB -1.438 17.468 19.000 -0.157 0.000 0.811 280 A HN 0.883 nan 8.150 nan 0.000 0.451 281 G N -0.541 108.156 108.800 -0.171 0.000 2.404 281 G HA2 -0.092 3.868 3.960 0.001 0.000 0.215 281 G HA3 -0.092 3.868 3.960 0.001 0.000 0.215 281 G C 1.446 176.300 174.900 -0.076 0.000 1.174 281 G CA 1.118 46.165 45.100 -0.088 0.000 0.780 281 G HN 0.418 nan 8.290 nan 0.000 0.537 282 L N 1.035 122.174 121.223 -0.139 0.000 2.027 282 L HA 0.032 4.373 4.340 0.001 0.000 0.206 282 L C 2.739 179.550 176.870 -0.098 0.000 1.074 282 L CA 1.092 55.878 54.840 -0.090 0.000 0.745 282 L CB -0.505 41.480 42.059 -0.123 0.000 0.898 282 L HN 0.113 nan 8.230 nan 0.000 0.433 283 I N -0.264 120.202 120.570 -0.173 0.000 2.113 283 I HA -0.394 3.777 4.170 0.001 0.000 0.242 283 I C 2.485 178.583 176.117 -0.032 0.000 1.064 283 I CA 1.567 62.796 61.300 -0.118 0.000 1.320 283 I CB -1.295 36.661 38.000 -0.073 0.000 1.028 283 I HN 0.363 nan 8.210 nan 0.000 0.406 284 K N 0.440 120.858 120.400 0.031 0.000 2.077 284 K HA -0.219 4.102 4.320 0.001 0.000 0.213 284 K C 2.187 178.826 176.600 0.065 0.000 1.051 284 K CA 1.832 58.175 56.287 0.094 0.000 0.929 284 K CB -0.148 32.382 32.500 0.049 0.000 0.715 284 K HN 0.340 nan 8.250 nan 0.000 0.451 285 R N -0.366 120.154 120.500 0.034 0.000 2.236 285 R HA 0.049 4.389 4.340 0.001 0.000 0.208 285 R C 2.183 178.509 176.300 0.044 0.000 1.036 285 R CA 0.731 56.859 56.100 0.047 0.000 1.001 285 R CB 0.024 30.353 30.300 0.048 0.000 0.896 285 R HN 0.268 nan 8.270 nan 0.000 0.464 286 M N 0.252 119.853 119.600 0.002 0.000 2.248 286 M HA 0.007 4.488 4.480 0.001 0.000 0.265 286 M C 0.958 177.194 176.300 -0.107 0.000 1.079 286 M CA 1.078 56.370 55.300 -0.013 0.000 1.150 286 M CB 0.131 32.714 32.600 -0.029 0.000 1.366 286 M HN 0.021 nan 8.290 nan 0.000 0.433 287 L N 2.319 123.369 121.223 -0.288 0.000 2.672 287 L HA 0.200 4.540 4.340 0.001 0.000 0.238 287 L C -0.465 176.350 176.870 -0.092 0.000 1.392 287 L CA -0.361 54.081 54.840 -0.662 0.000 1.238 287 L CB -0.686 40.813 42.059 -0.933 0.000 1.548 287 L HN 0.185 nan 8.230 nan 0.000 0.423 288 I N 0.121 120.812 120.570 0.202 0.000 2.336 288 I HA 0.091 4.261 4.170 0.001 0.000 0.292 288 I C 1.480 177.857 176.117 0.434 0.000 0.991 288 I CA -0.149 61.325 61.300 0.290 0.000 1.227 288 I CB 1.871 39.979 38.000 0.181 0.000 1.366 288 I HN 0.010 nan 8.210 nan 0.000 0.466 289 V N 5.281 125.407 119.914 0.353 0.000 2.332 289 V HA -0.228 3.892 4.120 0.001 0.000 0.248 289 V C 1.320 177.458 176.094 0.073 0.000 1.055 289 V CA 1.348 63.759 62.300 0.185 0.000 1.038 289 V CB -0.649 31.241 31.823 0.112 0.000 0.651 289 V HN 0.817 nan 8.190 nan 0.000 0.450 290 N N 1.135 119.888 118.700 0.089 0.000 2.405 290 N HA 0.034 4.774 4.740 0.001 0.000 0.260 290 N C -1.732 173.817 175.510 0.065 0.000 1.152 290 N CA -1.249 51.834 53.050 0.055 0.000 0.948 290 N CB 1.541 40.061 38.487 0.054 0.000 1.111 290 N HN 0.081 nan 8.380 nan 0.000 0.485 291 P HA -0.211 nan 4.420 nan 0.000 0.217 291 P C 1.044 178.380 177.300 0.060 0.000 1.151 291 P CA 1.220 64.348 63.100 0.046 0.000 0.849 291 P CB 0.230 31.943 31.700 0.023 0.000 0.787 292 L N -1.554 119.700 121.223 0.052 0.000 2.217 292 L HA -0.061 4.279 4.340 0.001 0.000 0.211 292 L C 1.442 178.344 176.870 0.054 0.000 1.107 292 L CA 1.105 55.974 54.840 0.049 0.000 0.783 292 L CB -0.680 41.402 42.059 0.038 0.000 0.919 292 L HN 0.049 nan 8.230 nan 0.000 0.442 293 N N -0.073 118.665 118.700 0.063 0.000 2.280 293 N HA 0.022 4.762 4.740 0.001 0.000 0.192 293 N C 0.663 176.221 175.510 0.080 0.000 1.109 293 N CA 0.075 53.165 53.050 0.066 0.000 0.855 293 N CB 0.195 38.722 38.487 0.066 0.000 0.974 293 N HN 0.235 nan 8.380 nan 0.000 0.482 294 R N 1.275 121.832 120.500 0.095 0.000 2.623 294 R HA 0.139 4.479 4.340 0.001 0.000 0.271 294 R C 0.456 176.810 176.300 0.090 0.000 1.043 294 R CA -0.210 55.958 56.100 0.113 0.000 1.083 294 R CB 0.622 31.009 30.300 0.145 0.000 0.974 294 R HN 0.106 nan 8.270 nan 0.000 0.436 295 I N 2.567 123.188 120.570 0.085 0.000 2.892 295 I HA -0.054 4.116 4.170 0.001 0.000 0.287 295 I C 0.208 176.369 176.117 0.073 0.000 1.205 295 I CA 0.454 61.798 61.300 0.073 0.000 1.409 295 I CB 0.788 38.829 38.000 0.069 0.000 1.367 295 I HN 0.809 nan 8.210 nan 0.000 0.597 296 S N 5.482 121.218 115.700 0.060 0.000 2.687 296 S HA 0.279 4.749 4.470 0.001 0.000 0.283 296 S C 0.907 175.533 174.600 0.043 0.000 1.170 296 S CA -0.737 57.494 58.200 0.051 0.000 1.008 296 S CB 1.648 64.866 63.200 0.031 0.000 1.026 296 S HN 0.591 nan 8.310 nan 0.000 0.541 297 I N 1.299 121.892 120.570 0.037 0.000 2.163 297 I HA -0.167 4.003 4.170 0.001 0.000 0.243 297 I C 2.495 178.647 176.117 0.059 0.000 1.085 297 I CA 1.786 63.096 61.300 0.016 0.000 1.347 297 I CB -0.866 37.148 38.000 0.023 0.000 1.044 297 I HN 0.839 nan 8.210 nan 0.000 0.408 298 H N -0.525 118.530 119.070 -0.025 0.000 2.387 298 H HA -0.133 4.424 4.556 0.001 0.000 0.299 298 H C 2.062 177.369 175.328 -0.035 0.000 1.090 298 H CA 1.134 57.165 56.048 -0.028 0.000 1.332 298 H CB 0.106 29.873 29.762 0.009 0.000 1.386 298 H HN 0.450 nan 8.280 nan 0.000 0.516 299 E N 0.693 120.960 120.200 0.112 0.000 2.110 299 E HA -0.140 4.211 4.350 0.001 0.000 0.193 299 E C 2.172 178.783 176.600 0.019 0.000 0.988 299 E CA 0.787 57.227 56.400 0.066 0.000 0.804 299 E CB 0.071 29.810 29.700 0.065 0.000 0.745 299 E HN 0.487 nan 8.360 nan 0.000 0.458 300 I N 0.770 121.317 120.570 -0.038 0.000 2.226 300 I HA -0.279 3.892 4.170 0.001 0.000 0.245 300 I C 2.387 178.241 176.117 -0.438 0.000 1.100 300 I CA 1.128 62.340 61.300 -0.147 0.000 1.374 300 I CB -0.189 37.701 38.000 -0.184 0.000 1.057 300 I HN 0.167 nan 8.210 nan 0.000 0.413 301 M N -0.489 118.835 119.600 -0.460 0.000 2.557 301 M HA -0.166 4.315 4.480 0.001 0.000 0.259 301 M C 1.623 177.961 176.300 0.063 0.000 1.086 301 M CA 1.346 56.376 55.300 -0.449 0.000 1.096 301 M CB -0.178 32.317 32.600 -0.175 0.000 1.424 301 M HN 0.294 nan 8.290 nan 0.000 0.488 302 Q N -0.417 119.413 119.800 0.050 0.000 2.282 302 Q HA 0.049 4.390 4.340 0.001 0.000 0.206 302 Q C -0.122 175.968 176.000 0.149 0.000 0.878 302 Q CA -0.226 55.641 55.803 0.108 0.000 0.944 302 Q CB 0.388 29.165 28.738 0.066 0.000 1.100 302 Q HN 0.353 nan 8.270 nan 0.000 0.509 303 D N 0.527 121.042 120.400 0.191 0.000 2.443 303 D HA -0.078 4.562 4.640 0.001 0.000 0.239 303 D C 0.590 177.052 176.300 0.269 0.000 1.136 303 D CA 0.218 54.358 54.000 0.234 0.000 0.879 303 D CB 0.860 41.837 40.800 0.295 0.000 1.195 303 D HN -0.066 nan 8.370 nan 0.000 0.443 304 D N 2.546 123.072 120.400 0.210 0.000 2.117 304 D HA -0.152 4.489 4.640 0.001 0.000 0.197 304 D C 1.484 177.885 176.300 0.169 0.000 0.987 304 D CA 0.806 54.903 54.000 0.161 0.000 0.829 304 D CB -0.270 40.606 40.800 0.127 0.000 0.961 304 D HN 0.642 nan 8.370 nan 0.000 0.460 305 W N 0.851 122.211 121.300 0.100 0.000 2.355 305 W HA -0.204 4.456 4.660 0.001 0.000 0.309 305 W C 2.189 178.775 176.519 0.113 0.000 1.206 305 W CA 1.054 58.446 57.345 0.078 0.000 1.284 305 W CB -0.714 28.785 29.460 0.065 0.000 1.145 305 W HN -0.097 nan 8.180 nan 0.000 0.502 306 F N 1.821 121.929 119.950 0.264 0.000 2.095 306 F HA -0.207 4.322 4.527 0.002 0.000 0.298 306 F C 2.280 178.049 175.800 -0.053 0.000 1.104 306 F CA 2.524 60.620 58.000 0.160 0.000 1.232 306 F CB -0.631 38.561 39.000 0.320 0.000 0.987 306 F HN -0.247 nan 8.300 nan 0.000 0.475 307 K N 0.216 120.649 120.400 0.055 0.000 2.152 307 K HA -0.094 4.226 4.320 0.001 0.000 0.206 307 K C 0.556 177.030 176.600 -0.210 0.000 1.048 307 K CA 0.830 57.080 56.287 -0.062 0.000 0.933 307 K CB -0.626 31.910 32.500 0.060 0.000 0.721 307 K HN 0.053 nan 8.250 nan 0.000 0.447 308 V N 3.712 123.473 119.914 -0.255 0.000 2.583 308 V HA -0.144 3.976 4.120 0.001 0.000 0.302 308 V C 0.195 176.113 176.094 -0.294 0.000 1.033 308 V CA 0.885 63.023 62.300 -0.269 0.000 1.194 308 V CB -0.214 31.404 31.823 -0.341 0.000 0.879 308 V HN 0.521 nan 8.190 nan 0.000 0.482 309 D N 1.134 121.412 120.400 -0.204 0.000 2.983 309 D HA -0.175 4.466 4.640 0.001 0.000 0.225 309 D C 0.122 176.304 176.300 -0.197 0.000 1.174 309 D CA 0.698 54.591 54.000 -0.180 0.000 0.831 309 D CB -0.572 40.115 40.800 -0.188 0.000 1.104 309 D HN 0.474 nan 8.370 nan 0.000 0.421 310 L N 1.108 122.197 121.223 -0.223 0.000 2.456 310 L HA 0.193 4.534 4.340 0.001 0.000 0.277 310 L C -1.787 174.999 176.870 -0.140 0.000 1.124 310 L CA -0.563 54.131 54.840 -0.243 0.000 0.880 310 L CB 0.151 42.043 42.059 -0.278 0.000 1.192 310 L HN -0.253 nan 8.230 nan 0.000 0.463 311 P HA -0.022 nan 4.420 nan 0.000 0.262 311 P C 0.480 177.760 177.300 -0.034 0.000 1.182 311 P CA 0.169 63.271 63.100 0.003 0.000 0.761 311 P CB 0.656 32.447 31.700 0.152 0.000 0.795 312 E N 3.039 123.269 120.200 0.049 0.000 2.160 312 E HA -0.233 4.118 4.350 0.001 0.000 0.195 312 E C 1.460 178.087 176.600 0.045 0.000 0.991 312 E CA 1.591 58.012 56.400 0.035 0.000 0.810 312 E CB -0.802 28.928 29.700 0.050 0.000 0.742 312 E HN 0.666 nan 8.360 nan 0.000 0.466 313 Y N -1.150 119.140 120.300 -0.017 0.000 2.497 313 Y HA 0.055 4.606 4.550 0.001 0.000 0.292 313 Y C 1.563 177.458 175.900 -0.009 0.000 1.137 313 Y CA 0.609 58.694 58.100 -0.025 0.000 1.285 313 Y CB -0.316 38.115 38.460 -0.047 0.000 0.991 313 Y HN -0.016 nan 8.280 nan 0.000 0.556 314 L N 0.378 121.210 121.223 -0.652 0.000 2.375 314 L HA 0.116 4.457 4.340 0.001 0.000 0.215 314 L C 0.654 177.454 176.870 -0.117 0.000 1.108 314 L CA 0.044 54.598 54.840 -0.477 0.000 0.830 314 L CB 0.003 41.758 42.059 -0.508 0.000 0.959 314 L HN 0.174 nan 8.230 nan 0.000 0.457 315 L N 2.497 123.675 121.223 -0.075 0.000 2.313 315 L HA 0.197 4.538 4.340 0.001 0.000 0.282 315 L C -1.590 175.290 176.870 0.018 0.000 1.092 315 L CA -1.736 53.103 54.840 -0.001 0.000 0.831 315 L CB 0.757 42.815 42.059 -0.001 0.000 1.159 315 L HN -0.104 nan 8.230 nan 0.000 0.442 316 P HA 0.100 nan 4.420 nan 0.000 0.274 316 P C -2.228 175.089 177.300 0.029 0.000 1.264 316 P CA -1.048 62.087 63.100 0.059 0.000 0.795 316 P CB -0.103 31.637 31.700 0.067 0.000 1.064 317 P HA -0.169 nan 4.420 nan 0.000 0.214 317 P C 0.896 178.200 177.300 0.006 0.000 1.162 317 P CA 1.618 64.733 63.100 0.026 0.000 0.879 317 P CB -0.166 31.556 31.700 0.036 0.000 0.786 318 D N -0.246 120.152 120.400 -0.003 0.000 2.351 318 D HA -0.013 4.628 4.640 0.001 0.000 0.216 318 D C 1.225 177.496 176.300 -0.048 0.000 0.968 318 D CA 0.788 54.777 54.000 -0.019 0.000 0.899 318 D CB 0.123 40.917 40.800 -0.010 0.000 0.907 318 D HN 0.295 nan 8.370 nan 0.000 0.514 319 L N 0.000 121.185 121.223 -0.063 0.000 2.949 319 L HA 0.000 4.341 4.340 0.001 0.000 0.249 319 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 319 L CB 0.000 41.983 42.059 -0.126 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502