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 2y41_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMKVAVLPGD GIGPEVTEAA LKVLRALDEA EGLGLAYEVF PFGGAAIDAF DATA SEQUENCE GEPFPEPTRK GVEEAEAVLL GSVGGPKWDG LPRKIRPETG LLSLRKSQDL DATA SEQUENCE FANLRPAKVF PGLERLSPLK EEIARGVDVL IVRELTGGIY FGEPRGMSEA DATA SEQUENCE EAWNTERYSK PEVERVARVA FEAARKRRKH VVSVDKANVL EVGEFWRKTV DATA SEQUENCE EEVGRGYPDV ALEHQYVDAM AMHLVRSPAR FDVVVTGNIF GDILSDLASV DATA SEQUENCE LPGSLGLLPS ASLGRGTPVF EPVHGSAPDI AGKGIANPTA AILSAAMMLE DATA SEQUENCE HAFGLVELAR KVEDAVAKAL LETPPPDLGG SAGTEAFTAT VLRHLAA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.585 174.600 -0.025 0.000 1.055 0 S CA 0.000 58.204 58.200 0.007 0.000 1.107 0 S CB 0.000 63.225 63.200 0.041 0.000 0.593 1 M N 3.317 122.871 119.600 -0.076 0.000 2.297 1 M HA 0.381 4.864 4.480 0.005 0.000 0.241 1 M C -1.457 174.811 176.300 -0.053 0.000 1.106 1 M CA -0.327 54.800 55.300 -0.288 0.000 0.809 1 M CB 0.471 32.699 32.600 -0.621 0.000 2.236 1 M HN 0.621 nan 8.290 nan 0.000 0.362 2 K N 2.783 123.283 120.400 0.166 0.000 2.285 2 K HA 0.536 4.859 4.320 0.005 0.000 0.286 2 K C -1.499 175.271 176.600 0.283 0.000 1.072 2 K CA -0.297 56.104 56.287 0.191 0.000 0.913 2 K CB 0.904 33.503 32.500 0.166 0.000 1.067 2 K HN 0.472 nan 8.250 nan 0.000 0.479 3 V N 3.654 123.721 119.914 0.255 0.000 2.448 3 V HA 0.459 4.582 4.120 0.005 0.000 0.295 3 V C -0.326 175.947 176.094 0.299 0.000 1.025 3 V CA -1.056 61.413 62.300 0.282 0.000 0.859 3 V CB 1.421 33.385 31.823 0.236 0.000 0.988 3 V HN 0.904 nan 8.190 nan 0.000 0.431 4 A N 5.002 127.993 122.820 0.285 0.000 2.276 4 A HA 0.739 5.062 4.320 0.005 0.000 0.300 4 A C -0.472 177.289 177.584 0.294 0.000 1.235 4 A CA -0.361 51.904 52.037 0.381 0.000 0.867 4 A CB 0.731 19.860 19.000 0.215 0.000 1.137 4 A HN 0.695 nan 8.150 nan 0.000 0.527 5 V N 4.114 124.227 119.914 0.333 0.000 2.384 5 V HA 0.333 4.457 4.120 0.005 0.000 0.287 5 V C -0.814 175.407 176.094 0.210 0.000 1.020 5 V CA -0.308 62.107 62.300 0.191 0.000 0.850 5 V CB 1.105 32.997 31.823 0.116 0.000 0.987 5 V HN 0.683 nan 8.190 nan 0.000 0.436 6 L N 8.525 129.821 121.223 0.121 0.000 2.387 6 L HA 0.440 4.783 4.340 0.005 0.000 0.259 6 L C -1.698 175.242 176.870 0.116 0.000 1.050 6 L CA -1.580 53.330 54.840 0.117 0.000 0.922 6 L CB 1.212 43.211 42.059 -0.101 0.000 1.280 6 L HN 0.353 nan 8.230 nan 0.000 0.449 7 P HA -0.040 nan 4.420 nan 0.000 0.216 7 P C 1.034 178.423 177.300 0.149 0.000 1.150 7 P CA 1.342 64.516 63.100 0.123 0.000 0.837 7 P CB 0.364 32.134 31.700 0.116 0.000 0.786 8 G N -0.534 108.379 108.800 0.190 0.000 2.512 8 G HA2 -0.175 3.788 3.960 0.005 0.000 0.254 8 G HA3 -0.175 3.788 3.960 0.005 0.000 0.254 8 G C -0.838 174.137 174.900 0.125 0.000 1.199 8 G CA 0.117 45.324 45.100 0.178 0.000 0.941 8 G HN 0.211 nan 8.290 nan 0.000 0.569 9 D N 0.736 121.203 120.400 0.112 0.000 2.467 9 D HA 0.569 5.212 4.640 0.005 0.000 0.245 9 D C 1.296 177.692 176.300 0.160 0.000 1.038 9 D CA 0.925 55.013 54.000 0.147 0.000 1.038 9 D CB 0.757 41.645 40.800 0.148 0.000 1.278 9 D HN 1.717 nan 8.370 nan 0.000 0.564 10 G N 0.990 109.896 108.800 0.176 0.000 2.690 10 G HA2 -0.354 3.609 3.960 0.005 0.000 0.334 10 G HA3 -0.354 3.609 3.960 0.005 0.000 0.334 10 G C 1.129 176.094 174.900 0.109 0.000 1.250 10 G CA 1.001 46.182 45.100 0.136 0.000 0.994 10 G HN 0.725 nan 8.290 nan 0.000 0.549 11 I N 0.332 120.962 120.570 0.100 0.000 3.428 11 I HA 0.360 4.533 4.170 0.005 0.000 0.286 11 I C 2.342 178.532 176.117 0.121 0.000 1.287 11 I CA 1.384 62.734 61.300 0.083 0.000 1.396 11 I CB -0.757 37.259 38.000 0.026 0.000 1.062 11 I HN 0.592 nan 8.210 nan 0.000 0.471 12 G N 2.842 111.731 108.800 0.147 0.000 2.553 12 G HA2 -0.197 3.766 3.960 0.005 0.000 0.218 12 G HA3 -0.197 3.766 3.960 0.005 0.000 0.218 12 G C -0.461 174.510 174.900 0.119 0.000 1.195 12 G CA 1.294 46.483 45.100 0.149 0.000 0.779 12 G HN 0.388 nan 8.290 nan 0.000 0.577 13 P HA -0.009 nan 4.420 nan 0.000 0.217 13 P C 1.654 179.001 177.300 0.077 0.000 1.150 13 P CA 1.395 64.549 63.100 0.091 0.000 0.832 13 P CB -0.003 31.753 31.700 0.092 0.000 0.787 14 E N -0.392 119.854 120.200 0.077 0.000 2.031 14 E HA -0.147 4.206 4.350 0.005 0.000 0.193 14 E C 2.023 178.666 176.600 0.071 0.000 0.994 14 E CA 1.739 58.179 56.400 0.066 0.000 0.800 14 E CB -0.877 28.857 29.700 0.056 0.000 0.752 14 E HN 0.169 nan 8.360 nan 0.000 0.447 15 V N -0.423 119.545 119.914 0.090 0.000 2.515 15 V HA -0.186 3.937 4.120 0.005 0.000 0.250 15 V C 2.087 178.234 176.094 0.088 0.000 1.058 15 V CA 2.057 64.421 62.300 0.106 0.000 1.064 15 V CB -0.966 30.957 31.823 0.167 0.000 0.675 15 V HN 0.130 nan 8.190 nan 0.000 0.461 16 T N 0.718 115.317 114.554 0.075 0.000 2.777 16 T HA -0.152 4.201 4.350 0.005 0.000 0.266 16 T C 1.826 176.529 174.700 0.006 0.000 1.040 16 T CA 1.998 64.121 62.100 0.040 0.000 1.141 16 T CB -0.321 68.571 68.868 0.041 0.000 0.868 16 T HN 0.685 nan 8.240 nan 0.000 0.444 17 E N 1.811 122.024 120.200 0.021 0.000 2.110 17 E HA -0.009 4.345 4.350 0.005 0.000 0.193 17 E C 2.181 178.788 176.600 0.012 0.000 0.988 17 E CA 1.356 57.761 56.400 0.008 0.000 0.804 17 E CB -0.619 29.100 29.700 0.032 0.000 0.745 17 E HN 0.422 nan 8.360 nan 0.000 0.458 18 A N 0.916 123.760 122.820 0.039 0.000 1.877 18 A HA -0.045 4.279 4.320 0.005 0.000 0.216 18 A C 2.481 180.088 177.584 0.038 0.000 1.186 18 A CA 2.241 54.310 52.037 0.054 0.000 0.620 18 A CB -1.107 17.949 19.000 0.094 0.000 0.822 18 A HN 0.403 nan 8.150 nan 0.000 0.443 19 A N -0.393 122.447 122.820 0.032 0.000 1.933 19 A HA -0.006 4.317 4.320 0.005 0.000 0.218 19 A C 2.143 179.704 177.584 -0.038 0.000 1.175 19 A CA 1.395 53.440 52.037 0.013 0.000 0.628 19 A CB -0.577 18.436 19.000 0.021 0.000 0.814 19 A HN 0.477 nan 8.150 nan 0.000 0.444 20 L N -0.638 120.539 121.223 -0.077 0.000 2.083 20 L HA -0.216 4.127 4.340 0.005 0.000 0.209 20 L C 2.511 179.337 176.870 -0.074 0.000 1.083 20 L CA 1.639 56.388 54.840 -0.150 0.000 0.752 20 L CB -0.418 41.489 42.059 -0.253 0.000 0.899 20 L HN 0.393 nan 8.230 nan 0.000 0.433 21 K N -0.511 119.872 120.400 -0.029 0.000 2.097 21 K HA -0.109 4.214 4.320 0.005 0.000 0.205 21 K C 2.044 178.637 176.600 -0.011 0.000 1.050 21 K CA 1.014 57.297 56.287 -0.006 0.000 0.938 21 K CB -0.198 32.306 32.500 0.007 0.000 0.718 21 K HN 0.118 nan 8.250 nan 0.000 0.442 22 V N 2.019 121.925 119.914 -0.013 0.000 2.358 22 V HA -0.222 3.901 4.120 0.005 0.000 0.246 22 V C 2.243 178.321 176.094 -0.026 0.000 1.047 22 V CA 1.535 63.825 62.300 -0.016 0.000 1.035 22 V CB -0.399 31.420 31.823 -0.007 0.000 0.658 22 V HN 0.249 nan 8.190 nan 0.000 0.452 23 L N -0.607 120.593 121.223 -0.038 0.000 2.017 23 L HA -0.176 4.167 4.340 0.005 0.000 0.208 23 L C 2.794 179.646 176.870 -0.031 0.000 1.073 23 L CA 1.709 56.520 54.840 -0.048 0.000 0.745 23 L CB -0.615 41.401 42.059 -0.072 0.000 0.894 23 L HN 0.223 nan 8.230 nan 0.000 0.432 24 R N -0.078 120.415 120.500 -0.013 0.000 2.091 24 R HA -0.158 4.186 4.340 0.005 0.000 0.238 24 R C 2.383 178.683 176.300 -0.000 0.000 1.136 24 R CA 1.399 57.508 56.100 0.014 0.000 0.959 24 R CB -0.548 29.776 30.300 0.039 0.000 0.856 24 R HN 0.368 nan 8.270 nan 0.000 0.437 25 A N 0.978 123.792 122.820 -0.009 0.000 1.969 25 A HA -0.083 4.240 4.320 0.005 0.000 0.218 25 A C 2.128 179.700 177.584 -0.020 0.000 1.169 25 A CA 1.040 53.069 52.037 -0.014 0.000 0.635 25 A CB -0.325 18.665 19.000 -0.017 0.000 0.810 25 A HN 0.165 nan 8.150 nan 0.000 0.445 26 L N -0.941 120.266 121.223 -0.026 0.000 2.131 26 L HA -0.110 4.233 4.340 0.005 0.000 0.206 26 L C 2.328 179.176 176.870 -0.036 0.000 1.087 26 L CA 1.349 56.169 54.840 -0.033 0.000 0.767 26 L CB -0.474 41.560 42.059 -0.040 0.000 0.917 26 L HN 0.375 nan 8.230 nan 0.000 0.441 27 D N 0.215 120.593 120.400 -0.035 0.000 2.092 27 D HA -0.231 4.412 4.640 0.005 0.000 0.193 27 D C 2.104 178.389 176.300 -0.026 0.000 0.994 27 D CA 1.346 55.325 54.000 -0.036 0.000 0.828 27 D CB 0.152 40.937 40.800 -0.024 0.000 0.963 27 D HN 0.120 nan 8.370 nan 0.000 0.450 28 E N -0.137 120.052 120.200 -0.017 0.000 2.085 28 E HA -0.154 4.199 4.350 0.005 0.000 0.194 28 E C 2.041 178.631 176.600 -0.018 0.000 0.994 28 E CA 1.175 57.566 56.400 -0.015 0.000 0.801 28 E CB -0.406 29.287 29.700 -0.010 0.000 0.743 28 E HN 0.416 nan 8.360 nan 0.000 0.453 29 A N 0.971 123.779 122.820 -0.020 0.000 1.970 29 A HA -0.089 4.235 4.320 0.005 0.000 0.216 29 A C 1.834 179.405 177.584 -0.022 0.000 1.170 29 A CA 0.924 52.949 52.037 -0.021 0.000 0.645 29 A CB 0.073 19.060 19.000 -0.022 0.000 0.816 29 A HN 0.027 nan 8.150 nan 0.000 0.447 30 E N -1.448 118.736 120.200 -0.026 0.000 2.447 30 E HA 0.203 4.556 4.350 0.005 0.000 0.204 30 E C 0.832 177.415 176.600 -0.029 0.000 0.977 30 E CA 0.620 57.003 56.400 -0.027 0.000 0.950 30 E CB 0.195 29.876 29.700 -0.032 0.000 0.975 30 E HN 0.720 nan 8.360 nan 0.000 0.496 31 G N 2.529 111.311 108.800 -0.030 0.000 2.326 31 G HA2 -0.258 3.705 3.960 0.005 0.000 0.286 31 G HA3 -0.258 3.705 3.960 0.005 0.000 0.286 31 G C 0.710 175.586 174.900 -0.040 0.000 1.096 31 G CA 0.396 45.478 45.100 -0.030 0.000 1.003 31 G HN 0.256 nan 8.290 nan 0.000 0.503 32 L N 0.044 121.233 121.223 -0.056 0.000 2.395 32 L HA 0.259 4.602 4.340 0.005 0.000 0.218 32 L C 2.321 179.134 176.870 -0.095 0.000 1.130 32 L CA 0.784 55.572 54.840 -0.088 0.000 0.826 32 L CB -0.220 41.765 42.059 -0.123 0.000 0.941 32 L HN 1.231 nan 8.230 nan 0.000 0.451 33 G N 1.547 110.308 108.800 -0.065 0.000 2.273 33 G HA2 -0.306 3.657 3.960 0.005 0.000 0.280 33 G HA3 -0.306 3.657 3.960 0.005 0.000 0.280 33 G C 0.013 174.873 174.900 -0.067 0.000 1.047 33 G CA 0.219 45.287 45.100 -0.054 0.000 0.869 33 G HN 0.246 nan 8.290 nan 0.000 0.502 34 L N 0.299 121.479 121.223 -0.072 0.000 2.490 34 L HA 0.567 4.910 4.340 0.005 0.000 0.274 34 L C 0.489 177.363 176.870 0.006 0.000 1.201 34 L CA 0.976 55.782 54.840 -0.057 0.000 0.869 34 L CB 0.775 42.823 42.059 -0.018 0.000 1.123 34 L HN 1.071 nan 8.230 nan 0.000 0.484 35 A N 5.230 128.071 122.820 0.036 0.000 2.385 35 A HA 0.599 4.922 4.320 0.005 0.000 0.290 35 A C -1.423 176.231 177.584 0.117 0.000 1.094 35 A CA -0.510 51.546 52.037 0.031 0.000 0.729 35 A CB 0.585 19.590 19.000 0.008 0.000 1.194 35 A HN 0.802 nan 8.150 nan 0.000 0.442 36 Y N -0.038 120.269 120.300 0.012 0.000 2.598 36 Y HA 0.879 5.432 4.550 0.005 0.000 0.340 36 Y C -0.374 175.528 175.900 0.004 0.000 1.038 36 Y CA -1.152 56.968 58.100 0.032 0.000 1.100 36 Y CB 1.416 39.894 38.460 0.030 0.000 1.281 36 Y HN 0.666 nan 8.280 nan 0.000 0.488 37 E N 1.245 121.558 120.200 0.188 0.000 2.321 37 E HA 0.565 4.918 4.350 0.005 0.000 0.278 37 E C -2.119 174.374 176.600 -0.179 0.000 0.902 37 E CA -0.932 55.406 56.400 -0.103 0.000 0.758 37 E CB 2.558 32.160 29.700 -0.162 0.000 1.213 37 E HN 0.694 nan 8.360 nan 0.000 0.426 38 V N 4.682 124.422 119.914 -0.290 0.000 2.465 38 V HA 0.458 4.581 4.120 0.005 0.000 0.279 38 V C -0.652 175.162 176.094 -0.467 0.000 1.045 38 V CA -0.135 62.061 62.300 -0.174 0.000 0.938 38 V CB 0.426 32.257 31.823 0.014 0.000 0.986 38 V HN 0.498 nan 8.190 nan 0.000 0.467 39 F N 5.198 125.223 119.950 0.125 0.000 2.563 39 F HA 0.625 5.154 4.527 0.003 0.000 0.316 39 F C -2.190 173.710 175.800 0.167 0.000 1.076 39 F CA -2.584 55.490 58.000 0.124 0.000 0.921 39 F CB 2.048 41.106 39.000 0.096 0.000 1.209 39 F HN 0.297 nan 8.300 nan 0.000 0.462 40 P HA 0.304 nan 4.420 nan 0.000 0.279 40 P C -1.219 176.321 177.300 0.400 0.000 1.239 40 P CA -0.022 63.285 63.100 0.344 0.000 0.789 40 P CB 1.358 33.300 31.700 0.403 0.000 0.933 41 F N 1.145 121.174 119.950 0.133 0.000 2.665 41 F HA 0.507 5.036 4.527 0.004 0.000 0.308 41 F C 0.327 176.120 175.800 -0.012 0.000 1.112 41 F CA 0.974 59.027 58.000 0.089 0.000 0.972 41 F CB 1.707 40.763 39.000 0.093 0.000 1.295 41 F HN 0.798 nan 8.300 nan 0.000 0.440 42 G N 2.826 111.212 108.800 -0.690 0.000 2.512 42 G HA2 -0.078 3.885 3.960 0.005 0.000 0.240 42 G HA3 -0.078 3.885 3.960 0.005 0.000 0.240 42 G C 0.923 175.442 174.900 -0.636 0.000 1.246 42 G CA 0.038 44.758 45.100 -0.633 0.000 0.919 42 G HN 1.751 nan 8.290 nan 0.000 0.577 43 G N -0.055 108.148 108.800 -0.995 0.000 2.469 43 G HA2 0.167 4.130 3.960 0.005 0.000 0.219 43 G HA3 0.167 4.130 3.960 0.005 0.000 0.219 43 G C 2.207 176.671 174.900 -0.726 0.000 1.150 43 G CA 3.356 47.280 45.100 -1.959 0.000 0.763 43 G HN 2.021 nan 8.290 nan 0.000 0.561 44 A N 1.014 123.669 122.820 -0.276 0.000 1.940 44 A HA 0.239 4.562 4.320 0.005 0.000 0.219 44 A C 2.798 180.420 177.584 0.064 0.000 1.176 44 A CA 2.364 54.421 52.037 0.033 0.000 0.631 44 A CB -0.697 18.363 19.000 0.100 0.000 0.814 44 A HN 0.833 nan 8.150 nan 0.000 0.446 45 A N -0.176 122.660 122.820 0.026 0.000 1.929 45 A HA 0.028 4.351 4.320 0.005 0.000 0.216 45 A C 2.070 179.733 177.584 0.133 0.000 1.176 45 A CA 1.246 53.392 52.037 0.182 0.000 0.628 45 A CB -0.562 18.519 19.000 0.135 0.000 0.816 45 A HN 0.489 nan 8.150 nan 0.000 0.444 46 I N 0.226 120.762 120.570 -0.057 0.000 2.163 46 I HA -0.271 3.903 4.170 0.005 0.000 0.243 46 I C 1.681 177.846 176.117 0.081 0.000 1.085 46 I CA 1.615 62.898 61.300 -0.029 0.000 1.347 46 I CB -0.467 37.421 38.000 -0.186 0.000 1.044 46 I HN 0.225 nan 8.210 nan 0.000 0.408 47 D N 0.813 121.289 120.400 0.128 0.000 2.183 47 D HA -0.070 4.573 4.640 0.005 0.000 0.203 47 D C 2.153 178.478 176.300 0.042 0.000 0.969 47 D CA 1.435 55.529 54.000 0.157 0.000 0.842 47 D CB -0.032 40.917 40.800 0.248 0.000 0.957 47 D HN 0.382 nan 8.370 nan 0.000 0.484 48 A N -0.820 121.996 122.820 -0.006 0.000 1.943 48 A HA 0.095 4.419 4.320 0.005 0.000 0.213 48 A C 1.396 178.692 177.584 -0.481 0.000 1.181 48 A CA 0.511 52.391 52.037 -0.261 0.000 0.653 48 A CB -0.143 18.662 19.000 -0.327 0.000 0.833 48 A HN 0.163 nan 8.150 nan 0.000 0.451 49 F N -2.068 117.902 119.950 0.034 0.000 2.784 49 F HA 0.400 4.929 4.527 0.004 0.000 0.323 49 F C 1.709 177.519 175.800 0.016 0.000 1.085 49 F CA 0.456 58.471 58.000 0.024 0.000 1.196 49 F CB 0.825 39.838 39.000 0.022 0.000 1.053 49 F HN 0.337 nan 8.300 nan 0.000 0.578 50 G N 1.177 110.071 108.800 0.155 0.000 2.175 50 G HA2 -0.236 3.727 3.960 0.005 0.000 0.244 50 G HA3 -0.236 3.727 3.960 0.005 0.000 0.244 50 G C -0.035 174.911 174.900 0.076 0.000 0.982 50 G CA 0.208 45.367 45.100 0.098 0.000 0.641 50 G HN 0.478 nan 8.290 nan 0.000 0.527 51 E N -0.891 119.362 120.200 0.088 0.000 2.343 51 E HA 0.606 4.959 4.350 0.005 0.000 0.278 51 E C -2.324 174.276 176.600 -0.000 0.000 0.910 51 E CA -1.730 54.690 56.400 0.033 0.000 0.757 51 E CB 2.427 32.148 29.700 0.033 0.000 1.218 51 E HN 0.014 nan 8.360 nan 0.000 0.435 52 P HA -0.053 nan 4.420 nan 0.000 0.223 52 P C -0.062 177.168 177.300 -0.117 0.000 1.151 52 P CA 0.702 63.671 63.100 -0.218 0.000 0.787 52 P CB 0.099 31.599 31.700 -0.333 0.000 0.788 53 F N 2.689 122.562 119.950 -0.129 0.000 2.622 53 F HA 0.489 5.022 4.527 0.010 0.000 0.338 53 F C -2.701 173.090 175.800 -0.016 0.000 1.334 53 F CA -3.941 54.078 58.000 0.032 0.000 1.179 53 F CB 0.576 39.646 39.000 0.117 0.000 1.471 53 F HN -0.194 nan 8.300 nan 0.000 0.576 54 P HA 0.133 nan 4.420 nan 0.000 0.276 54 P C 0.667 177.693 177.300 -0.456 0.000 1.252 54 P CA 0.012 62.921 63.100 -0.319 0.000 0.802 54 P CB 1.206 32.592 31.700 -0.522 0.000 1.035 55 E N 1.382 121.351 120.200 -0.384 0.000 2.068 55 E HA -0.183 4.171 4.350 0.005 0.000 0.207 55 E C -0.581 175.826 176.600 -0.323 0.000 1.032 55 E CA 2.225 58.427 56.400 -0.329 0.000 0.839 55 E CB -2.380 27.199 29.700 -0.203 0.000 0.758 55 E HN 0.512 nan 8.360 nan 0.000 0.457 56 P HA -0.098 nan 4.420 nan 0.000 0.218 56 P C 1.310 178.474 177.300 -0.226 0.000 1.148 56 P CA 1.552 64.546 63.100 -0.177 0.000 0.822 56 P CB -0.187 31.451 31.700 -0.103 0.000 0.784 57 T N -0.319 114.068 114.554 -0.278 0.000 2.812 57 T HA -0.078 4.275 4.350 0.005 0.000 0.264 57 T C 2.013 176.485 174.700 -0.380 0.000 1.042 57 T CA 0.900 62.832 62.100 -0.280 0.000 1.140 57 T CB -0.406 68.493 68.868 0.051 0.000 0.870 57 T HN 0.140 nan 8.240 nan 0.000 0.445 58 R N 1.242 121.400 120.500 -0.570 0.000 2.081 58 R HA -0.067 4.276 4.340 0.005 0.000 0.235 58 R C 2.446 178.555 176.300 -0.318 0.000 1.131 58 R CA 1.473 57.199 56.100 -0.624 0.000 0.960 58 R CB -0.117 29.637 30.300 -0.910 0.000 0.856 58 R HN 0.270 nan 8.270 nan 0.000 0.436 59 K N -0.565 119.652 120.400 -0.306 0.000 2.057 59 K HA -0.090 4.233 4.320 0.005 0.000 0.206 59 K C 1.961 178.407 176.600 -0.257 0.000 1.050 59 K CA 1.594 57.753 56.287 -0.213 0.000 0.935 59 K CB -0.358 32.051 32.500 -0.152 0.000 0.715 59 K HN 0.327 nan 8.250 nan 0.000 0.439 60 G N 0.669 109.164 108.800 -0.510 0.000 2.440 60 G HA2 -0.218 3.745 3.960 0.005 0.000 0.218 60 G HA3 -0.218 3.745 3.960 0.005 0.000 0.218 60 G C 1.497 176.114 174.900 -0.471 0.000 1.154 60 G CA 0.931 45.545 45.100 -0.810 0.000 0.767 60 G HN 0.205 nan 8.290 nan 0.000 0.552 61 V N 0.861 120.547 119.914 -0.380 0.000 2.295 61 V HA -0.180 3.943 4.120 0.005 0.000 0.246 61 V C 2.698 178.749 176.094 -0.071 0.000 1.049 61 V CA 2.237 64.451 62.300 -0.144 0.000 1.024 61 V CB -0.491 31.320 31.823 -0.020 0.000 0.648 61 V HN 0.492 nan 8.190 nan 0.000 0.447 62 E N -0.334 119.823 120.200 -0.072 0.000 2.204 62 E HA -0.219 4.134 4.350 0.005 0.000 0.195 62 E C 2.022 178.608 176.600 -0.023 0.000 0.990 62 E CA 1.173 57.551 56.400 -0.037 0.000 0.821 62 E CB -0.074 29.602 29.700 -0.040 0.000 0.750 62 E HN 0.696 nan 8.360 nan 0.000 0.477 63 E N 0.368 120.550 120.200 -0.030 0.000 2.400 63 E HA 0.111 4.464 4.350 0.005 0.000 0.195 63 E C 0.473 177.100 176.600 0.045 0.000 1.012 63 E CA -0.178 56.227 56.400 0.008 0.000 0.875 63 E CB 0.474 30.181 29.700 0.012 0.000 0.859 63 E HN 0.077 nan 8.360 nan 0.000 0.498 64 A N 1.100 123.950 122.820 0.050 0.000 2.272 64 A HA 0.153 4.476 4.320 0.005 0.000 0.275 64 A C 0.632 178.273 177.584 0.095 0.000 1.096 64 A CA -0.309 51.791 52.037 0.105 0.000 0.822 64 A CB 0.541 19.620 19.000 0.132 0.000 1.088 64 A HN 0.027 nan 8.150 nan 0.000 0.495 65 E N -0.674 119.616 120.200 0.150 0.000 2.400 65 E HA 0.363 4.716 4.350 0.005 0.000 0.195 65 E C 0.280 176.890 176.600 0.017 0.000 1.012 65 E CA 0.741 57.195 56.400 0.089 0.000 0.875 65 E CB 0.347 30.161 29.700 0.190 0.000 0.859 65 E HN 0.738 nan 8.360 nan 0.000 0.498 66 A N 0.179 123.087 122.820 0.146 0.000 2.608 66 A HA 0.537 4.860 4.320 0.005 0.000 0.292 66 A C -1.470 176.241 177.584 0.212 0.000 1.066 66 A CA -0.661 51.486 52.037 0.183 0.000 0.676 66 A CB 1.560 20.689 19.000 0.214 0.000 1.277 66 A HN -0.041 nan 8.150 nan 0.000 0.413 67 V N 1.233 121.269 119.914 0.204 0.000 2.448 67 V HA 0.551 4.674 4.120 0.005 0.000 0.295 67 V C -0.886 175.323 176.094 0.191 0.000 1.025 67 V CA -0.463 61.913 62.300 0.126 0.000 0.859 67 V CB 1.393 33.195 31.823 -0.034 0.000 0.988 67 V HN 0.828 nan 8.190 nan 0.000 0.431 68 L N 6.398 127.709 121.223 0.147 0.000 2.262 68 L HA 0.670 5.013 4.340 0.005 0.000 0.288 68 L C -0.796 176.102 176.870 0.046 0.000 1.035 68 L CA -0.115 54.798 54.840 0.121 0.000 0.820 68 L CB 1.154 43.259 42.059 0.077 0.000 1.204 68 L HN 0.637 nan 8.230 nan 0.000 0.424 69 L N 4.983 126.215 121.223 0.015 0.000 2.334 69 L HA 0.860 5.204 4.340 0.005 0.000 0.276 69 L C 0.613 177.488 176.870 0.008 0.000 1.014 69 L CA 0.260 55.077 54.840 -0.037 0.000 0.815 69 L CB 1.712 43.694 42.059 -0.128 0.000 1.268 69 L HN 0.624 nan 8.230 nan 0.000 0.428 70 G N 2.201 111.028 108.800 0.044 0.000 3.197 70 G HA2 0.439 4.402 3.960 0.005 0.000 0.167 70 G HA3 0.439 4.402 3.960 0.005 0.000 0.167 70 G C -0.487 174.449 174.900 0.060 0.000 1.914 70 G CA 0.483 45.625 45.100 0.071 0.000 0.956 70 G HN 0.908 nan 8.290 nan 0.000 0.480 71 S N -1.697 114.069 115.700 0.109 0.000 2.588 71 S HA 0.677 5.150 4.470 0.005 0.000 0.275 71 S C -0.826 173.846 174.600 0.120 0.000 1.130 71 S CA -0.218 58.045 58.200 0.105 0.000 0.855 71 S CB 1.700 64.992 63.200 0.155 0.000 1.116 71 S HN 1.485 nan 8.310 nan 0.000 0.472 72 V N -1.857 118.109 119.914 0.087 0.000 2.962 72 V HA 1.038 5.162 4.120 0.005 0.000 0.313 72 V C 0.344 176.446 176.094 0.013 0.000 1.099 72 V CA 0.198 62.507 62.300 0.015 0.000 0.971 72 V CB 0.621 32.396 31.823 -0.080 0.000 1.028 72 V HN 2.489 nan 8.190 nan 0.000 0.430 73 G N 0.395 109.181 108.800 -0.024 0.000 2.603 73 G HA2 0.571 4.534 3.960 0.005 0.000 0.686 73 G HA3 0.571 4.534 3.960 0.005 0.000 0.686 73 G C 0.013 175.106 174.900 0.321 0.000 1.286 73 G CA -0.210 44.955 45.100 0.109 0.000 0.871 73 G HN 3.003 nan 8.290 nan 0.000 0.568 74 G N -1.347 107.683 108.800 0.382 0.000 2.350 74 G HA2 0.683 4.646 3.960 0.005 0.000 0.305 74 G HA3 0.683 4.646 3.960 0.005 0.000 0.305 74 G C -1.827 173.182 174.900 0.182 0.000 1.479 74 G CA 0.621 45.889 45.100 0.280 0.000 0.949 74 G HN 0.889 nan 8.290 nan 0.000 0.651 75 P HA -0.060 nan 4.420 nan 0.000 0.222 75 P C 1.572 178.771 177.300 -0.168 0.000 1.147 75 P CA 1.067 64.141 63.100 -0.043 0.000 0.790 75 P CB 0.171 31.839 31.700 -0.053 0.000 0.780 76 K N -0.692 119.464 120.400 -0.406 0.000 2.160 76 K HA -0.154 4.169 4.320 0.005 0.000 0.206 76 K C 1.088 177.243 176.600 -0.742 0.000 1.047 76 K CA 1.329 57.158 56.287 -0.764 0.000 0.930 76 K CB -0.247 31.394 32.500 -1.431 0.000 0.720 76 K HN 0.198 nan 8.250 nan 0.000 0.450 77 W N 1.966 123.258 121.300 -0.012 0.000 3.239 77 W HA 0.160 4.823 4.660 0.006 0.000 0.368 77 W C -0.538 175.968 176.519 -0.023 0.000 1.154 77 W CA -0.760 56.575 57.345 -0.017 0.000 1.860 77 W CB -0.084 29.364 29.460 -0.020 0.000 1.094 77 W HN -0.039 nan 8.180 nan 0.000 0.643 78 D N 0.555 121.005 120.400 0.083 0.000 2.455 78 D HA 0.256 4.899 4.640 0.005 0.000 0.241 78 D C 1.495 177.813 176.300 0.030 0.000 1.138 78 D CA 1.732 55.761 54.000 0.048 0.000 0.877 78 D CB 0.911 41.715 40.800 0.006 0.000 1.187 78 D HN 0.256 nan 8.370 nan 0.000 0.451 79 G N 1.431 110.245 108.800 0.023 0.000 2.176 79 G HA2 -0.270 3.693 3.960 0.005 0.000 0.253 79 G HA3 -0.270 3.693 3.960 0.005 0.000 0.253 79 G C 0.497 175.408 174.900 0.019 0.000 0.979 79 G CA -0.163 44.943 45.100 0.010 0.000 0.641 79 G HN 0.469 nan 8.290 nan 0.000 0.530 80 L N 1.573 122.823 121.223 0.046 0.000 2.483 80 L HA 0.278 4.621 4.340 0.005 0.000 0.275 80 L C -1.235 175.642 176.870 0.011 0.000 1.220 80 L CA -1.417 53.450 54.840 0.045 0.000 0.833 80 L CB 0.135 42.241 42.059 0.077 0.000 1.102 80 L HN -0.020 nan 8.230 nan 0.000 0.490 81 P HA -0.004 nan 4.420 nan 0.000 0.265 81 P C 0.228 177.514 177.300 -0.024 0.000 1.193 81 P CA -0.036 63.056 63.100 -0.013 0.000 0.765 81 P CB 0.447 32.143 31.700 -0.007 0.000 0.823 82 R N 3.387 123.861 120.500 -0.044 0.000 2.133 82 R HA -0.228 4.115 4.340 0.005 0.000 0.247 82 R C 1.440 177.708 176.300 -0.054 0.000 1.151 82 R CA 1.563 57.626 56.100 -0.062 0.000 0.971 82 R CB -0.116 30.130 30.300 -0.089 0.000 0.866 82 R HN 0.315 nan 8.270 nan 0.000 0.447 83 K N 0.539 120.917 120.400 -0.038 0.000 2.281 83 K HA -0.143 4.180 4.320 0.005 0.000 0.203 83 K C 1.714 178.303 176.600 -0.019 0.000 1.046 83 K CA 1.468 57.741 56.287 -0.023 0.000 0.938 83 K CB -0.035 32.459 32.500 -0.009 0.000 0.737 83 K HN 0.570 nan 8.250 nan 0.000 0.458 84 I N -1.354 119.202 120.570 -0.025 0.000 3.947 84 I HA 0.159 4.332 4.170 0.005 0.000 0.327 84 I C 0.260 176.339 176.117 -0.063 0.000 1.519 84 I CA -0.829 60.451 61.300 -0.033 0.000 1.122 84 I CB 0.256 38.250 38.000 -0.009 0.000 1.146 84 I HN -0.151 nan 8.210 nan 0.000 0.442 85 R N 1.132 121.593 120.500 -0.065 0.000 2.738 85 R HA 0.354 4.698 4.340 0.005 0.000 0.268 85 R C -1.869 174.339 176.300 -0.152 0.000 1.062 85 R CA -1.000 55.054 56.100 -0.076 0.000 1.158 85 R CB -0.337 29.928 30.300 -0.058 0.000 1.046 85 R HN -0.088 nan 8.270 nan 0.000 0.493 86 P HA -0.143 nan 4.420 nan 0.000 0.216 86 P C 0.454 177.612 177.300 -0.236 0.000 1.150 86 P CA 1.317 64.234 63.100 -0.305 0.000 0.837 86 P CB 0.161 31.681 31.700 -0.301 0.000 0.786 87 E N -1.192 118.924 120.200 -0.139 0.000 2.106 87 E HA -0.110 4.243 4.350 0.005 0.000 0.192 87 E C 1.995 178.533 176.600 -0.103 0.000 0.984 87 E CA 1.499 57.838 56.400 -0.101 0.000 0.806 87 E CB -1.367 28.280 29.700 -0.088 0.000 0.750 87 E HN 0.193 nan 8.360 nan 0.000 0.458 88 T N -0.207 114.279 114.554 -0.112 0.000 2.821 88 T HA -0.093 4.260 4.350 0.005 0.000 0.267 88 T C 1.908 176.574 174.700 -0.057 0.000 1.046 88 T CA 1.206 63.255 62.100 -0.085 0.000 1.139 88 T CB -0.595 68.229 68.868 -0.074 0.000 0.871 88 T HN 0.403 nan 8.240 nan 0.000 0.454 89 G N 1.549 110.272 108.800 -0.130 0.000 2.442 89 G HA2 -0.162 3.801 3.960 0.005 0.000 0.219 89 G HA3 -0.162 3.801 3.960 0.005 0.000 0.219 89 G C 1.509 176.340 174.900 -0.114 0.000 1.141 89 G CA 0.782 45.783 45.100 -0.166 0.000 0.763 89 G HN 0.414 nan 8.290 nan 0.000 0.554 90 L N 0.100 121.281 121.223 -0.071 0.000 2.027 90 L HA 0.099 4.442 4.340 0.005 0.000 0.206 90 L C 2.552 179.472 176.870 0.082 0.000 1.074 90 L CA 1.446 56.356 54.840 0.118 0.000 0.745 90 L CB -0.707 41.402 42.059 0.082 0.000 0.898 90 L HN 0.121 nan 8.230 nan 0.000 0.433 91 L N -0.648 120.630 121.223 0.092 0.000 2.083 91 L HA -0.145 4.198 4.340 0.005 0.000 0.209 91 L C 2.808 179.841 176.870 0.272 0.000 1.083 91 L CA 1.897 56.877 54.840 0.233 0.000 0.752 91 L CB -1.324 40.788 42.059 0.089 0.000 0.899 91 L HN 0.396 nan 8.230 nan 0.000 0.433 92 S N -0.847 114.941 115.700 0.147 0.000 2.383 92 S HA -0.137 4.337 4.470 0.005 0.000 0.227 92 S C 1.956 176.551 174.600 -0.009 0.000 1.026 92 S CA 1.038 59.331 58.200 0.156 0.000 0.981 92 S CB -0.261 63.072 63.200 0.221 0.000 0.818 92 S HN 0.312 nan 8.310 nan 0.000 0.472 93 L N 2.098 123.124 121.223 -0.328 0.000 1.976 93 L HA 0.007 4.350 4.340 0.005 0.000 0.209 93 L C 2.343 179.076 176.870 -0.227 0.000 1.071 93 L CA 1.878 56.339 54.840 -0.633 0.000 0.746 93 L CB -0.881 40.776 42.059 -0.670 0.000 0.890 93 L HN 0.205 nan 8.230 nan 0.000 0.432 94 R N -0.380 120.052 120.500 -0.114 0.000 2.096 94 R HA -0.231 4.112 4.340 0.005 0.000 0.240 94 R C 2.355 178.612 176.300 -0.071 0.000 1.139 94 R CA 1.818 57.874 56.100 -0.072 0.000 0.952 94 R CB -0.480 29.830 30.300 0.018 0.000 0.854 94 R HN 0.236 nan 8.270 nan 0.000 0.436 95 K N 0.854 121.227 120.400 -0.046 0.000 2.057 95 K HA -0.089 4.234 4.320 0.005 0.000 0.206 95 K C 2.085 178.655 176.600 -0.050 0.000 1.050 95 K CA 1.883 58.085 56.287 -0.142 0.000 0.935 95 K CB -0.173 32.240 32.500 -0.145 0.000 0.715 95 K HN 0.192 nan 8.250 nan 0.000 0.439 96 S N -0.319 115.402 115.700 0.034 0.000 2.423 96 S HA -0.093 4.380 4.470 0.005 0.000 0.231 96 S C 1.358 175.983 174.600 0.043 0.000 1.014 96 S CA 0.657 58.909 58.200 0.087 0.000 0.965 96 S CB -0.165 63.188 63.200 0.256 0.000 0.785 96 S HN 0.278 nan 8.310 nan 0.000 0.495 97 Q N 0.753 120.554 119.800 0.001 0.000 2.282 97 Q HA 0.215 4.558 4.340 0.005 0.000 0.206 97 Q C -0.299 175.683 176.000 -0.030 0.000 0.878 97 Q CA 0.269 56.059 55.803 -0.021 0.000 0.944 97 Q CB -0.311 28.394 28.738 -0.056 0.000 1.100 97 Q HN 0.585 nan 8.270 nan 0.000 0.509 98 D N 0.784 121.168 120.400 -0.027 0.000 2.735 98 D HA -0.186 4.457 4.640 0.005 0.000 0.235 98 D C -0.942 175.374 176.300 0.026 0.000 1.175 98 D CA 0.344 54.350 54.000 0.011 0.000 0.683 98 D CB -1.076 39.757 40.800 0.055 0.000 1.008 98 D HN 0.269 nan 8.370 nan 0.000 0.416 99 L N 1.774 122.947 121.223 -0.083 0.000 2.422 99 L HA 0.191 4.534 4.340 0.005 0.000 0.256 99 L C 1.693 178.447 176.870 -0.193 0.000 1.202 99 L CA -0.764 53.945 54.840 -0.217 0.000 1.119 99 L CB -0.511 41.409 42.059 -0.232 0.000 1.383 99 L HN 0.207 nan 8.230 nan 0.000 0.411 100 F N 0.003 119.904 119.950 -0.083 0.000 2.502 100 F HA 0.248 4.778 4.527 0.004 0.000 0.298 100 F C 1.063 176.836 175.800 -0.045 0.000 1.111 100 F CA -0.361 57.607 58.000 -0.054 0.000 1.445 100 F CB -0.213 38.767 39.000 -0.033 0.000 1.081 100 F HN 0.225 nan 8.300 nan 0.000 0.558 101 A N 1.367 123.878 122.820 -0.515 0.000 2.277 101 A HA 0.454 4.778 4.320 0.005 0.000 0.318 101 A C -1.014 176.412 177.584 -0.263 0.000 1.339 101 A CA -0.582 51.270 52.037 -0.308 0.000 0.875 101 A CB -0.228 18.524 19.000 -0.414 0.000 1.158 101 A HN 0.351 nan 8.150 nan 0.000 0.514 102 N N 2.159 120.766 118.700 -0.155 0.000 2.437 102 N HA 0.526 5.269 4.740 0.005 0.000 0.259 102 N C -1.243 174.187 175.510 -0.134 0.000 0.983 102 N CA -0.299 52.656 53.050 -0.158 0.000 0.937 102 N CB 0.605 39.024 38.487 -0.115 0.000 1.122 102 N HN 0.393 nan 8.380 nan 0.000 0.499 103 L N 3.598 124.725 121.223 -0.161 0.000 2.272 103 L HA 0.488 4.831 4.340 0.005 0.000 0.289 103 L C 0.119 176.944 176.870 -0.076 0.000 1.032 103 L CA -0.087 54.681 54.840 -0.121 0.000 0.810 103 L CB 1.117 43.076 42.059 -0.167 0.000 1.205 103 L HN 0.480 nan 8.230 nan 0.000 0.422 104 R N 4.704 125.176 120.500 -0.047 0.000 2.407 104 R HA 0.377 4.720 4.340 0.005 0.000 0.298 104 R C -2.518 173.776 176.300 -0.011 0.000 1.166 104 R CA -1.502 54.583 56.100 -0.025 0.000 1.006 104 R CB 1.711 31.993 30.300 -0.030 0.000 1.145 104 R HN 0.340 nan 8.270 nan 0.000 0.538 105 P HA 0.197 nan 4.420 nan 0.000 0.293 105 P C -1.041 176.253 177.300 -0.011 0.000 1.313 105 P CA -0.383 62.724 63.100 0.012 0.000 0.787 105 P CB 1.752 33.479 31.700 0.045 0.000 0.910 106 A N 4.226 127.029 122.820 -0.028 0.000 2.258 106 A HA 0.579 4.902 4.320 0.005 0.000 0.316 106 A C -0.116 177.410 177.584 -0.097 0.000 1.279 106 A CA -0.558 51.445 52.037 -0.058 0.000 0.876 106 A CB 0.513 19.489 19.000 -0.039 0.000 1.170 106 A HN 0.527 nan 8.150 nan 0.000 0.520 107 K N 2.535 122.815 120.400 -0.200 0.000 2.513 107 K HA 0.553 4.876 4.320 0.005 0.000 0.251 107 K C -1.762 174.542 176.600 -0.493 0.000 0.939 107 K CA -0.491 55.612 56.287 -0.307 0.000 0.793 107 K CB 2.077 34.379 32.500 -0.331 0.000 1.241 107 K HN 0.390 nan 8.250 nan 0.000 0.431 108 V N 5.607 125.330 119.914 -0.319 0.000 2.334 108 V HA 0.316 4.439 4.120 0.005 0.000 0.267 108 V C -0.408 175.561 176.094 -0.208 0.000 1.040 108 V CA -0.654 61.491 62.300 -0.259 0.000 0.866 108 V CB -0.086 31.678 31.823 -0.098 0.000 1.019 108 V HN 0.576 nan 8.190 nan 0.000 0.468 109 F N 7.018 126.981 119.950 0.022 0.000 2.572 109 F HA 0.268 4.798 4.527 0.005 0.000 0.370 109 F C -1.490 174.317 175.800 0.012 0.000 1.103 109 F CA -2.516 55.494 58.000 0.017 0.000 1.286 109 F CB -0.250 38.760 39.000 0.017 0.000 1.105 109 F HN 0.315 nan 8.300 nan 0.000 0.583 110 P HA 0.092 nan 4.420 nan 0.000 0.261 110 P C 0.833 178.192 177.300 0.099 0.000 1.183 110 P CA 1.099 64.267 63.100 0.113 0.000 0.761 110 P CB 0.533 32.287 31.700 0.089 0.000 0.785 111 G N 2.784 111.626 108.800 0.070 0.000 2.234 111 G HA2 -0.252 3.711 3.960 0.005 0.000 0.235 111 G HA3 -0.252 3.711 3.960 0.005 0.000 0.235 111 G C 0.527 175.465 174.900 0.063 0.000 0.997 111 G CA -0.007 45.127 45.100 0.056 0.000 0.623 111 G HN 0.495 nan 8.290 nan 0.000 0.514 112 L N 0.713 121.987 121.223 0.086 0.000 2.741 112 L HA 0.319 4.663 4.340 0.005 0.000 0.237 112 L C 1.969 178.869 176.870 0.051 0.000 1.178 112 L CA 0.102 54.992 54.840 0.082 0.000 0.973 112 L CB 0.300 42.440 42.059 0.135 0.000 1.255 112 L HN 0.095 nan 8.230 nan 0.000 0.498 113 E N 0.556 120.779 120.200 0.037 0.000 2.160 113 E HA -0.231 4.122 4.350 0.005 0.000 0.195 113 E C 2.103 178.714 176.600 0.019 0.000 0.991 113 E CA 0.752 57.165 56.400 0.021 0.000 0.810 113 E CB -0.188 29.523 29.700 0.018 0.000 0.742 113 E HN 0.306 nan 8.360 nan 0.000 0.466 114 R N 0.765 121.279 120.500 0.024 0.000 2.119 114 R HA -0.187 4.156 4.340 0.005 0.000 0.246 114 R C 1.858 178.169 176.300 0.019 0.000 1.146 114 R CA 1.477 57.590 56.100 0.021 0.000 0.962 114 R CB -0.352 29.963 30.300 0.025 0.000 0.863 114 R HN 0.260 nan 8.270 nan 0.000 0.442 115 L N 0.443 121.680 121.223 0.023 0.000 2.217 115 L HA 0.015 4.358 4.340 0.005 0.000 0.211 115 L C 1.519 178.395 176.870 0.010 0.000 1.107 115 L CA 0.148 54.999 54.840 0.019 0.000 0.783 115 L CB -0.361 41.714 42.059 0.027 0.000 0.919 115 L HN 0.087 nan 8.230 nan 0.000 0.442 116 S N 0.538 116.242 115.700 0.007 0.000 2.562 116 S HA 0.097 4.570 4.470 0.005 0.000 0.281 116 S C -1.136 173.466 174.600 0.003 0.000 1.333 116 S CA -1.208 56.993 58.200 0.001 0.000 1.052 116 S CB 0.789 63.988 63.200 -0.001 0.000 0.884 116 S HN 0.021 nan 8.310 nan 0.000 0.506 117 P HA 0.055 nan 4.420 nan 0.000 0.229 117 P C 0.016 177.319 177.300 0.004 0.000 1.160 117 P CA 0.588 63.689 63.100 0.002 0.000 0.777 117 P CB 0.016 31.717 31.700 0.001 0.000 0.814 118 L N -0.028 121.198 121.223 0.005 0.000 2.421 118 L HA 0.237 4.580 4.340 0.005 0.000 0.263 118 L C 0.988 177.862 176.870 0.007 0.000 1.122 118 L CA -0.970 53.874 54.840 0.007 0.000 0.804 118 L CB 0.362 42.427 42.059 0.010 0.000 1.150 118 L HN -0.228 nan 8.230 nan 0.000 0.457 119 K N 1.106 121.511 120.400 0.008 0.000 2.436 119 K HA -0.019 4.304 4.320 0.005 0.000 0.275 119 K C 0.903 177.508 176.600 0.008 0.000 0.999 119 K CA -0.055 56.236 56.287 0.008 0.000 0.980 119 K CB 0.682 33.187 32.500 0.007 0.000 0.919 119 K HN 0.518 nan 8.250 nan 0.000 0.484 120 E N 2.046 122.251 120.200 0.008 0.000 2.108 120 E HA -0.294 4.059 4.350 0.005 0.000 0.203 120 E C 1.663 178.267 176.600 0.006 0.000 1.022 120 E CA 1.849 58.253 56.400 0.008 0.000 0.823 120 E CB 0.068 29.774 29.700 0.009 0.000 0.744 120 E HN 0.637 nan 8.360 nan 0.000 0.456 121 E N 0.863 121.066 120.200 0.005 0.000 2.338 121 E HA -0.172 4.182 4.350 0.005 0.000 0.197 121 E C 1.858 178.459 176.600 0.001 0.000 1.007 121 E CA 0.956 57.357 56.400 0.002 0.000 0.849 121 E CB -0.164 29.537 29.700 0.001 0.000 0.774 121 E HN 0.420 nan 8.360 nan 0.000 0.506 122 I N 0.824 121.397 120.570 0.005 0.000 2.731 122 I HA 0.017 4.190 4.170 0.005 0.000 0.260 122 I C 2.487 178.610 176.117 0.009 0.000 1.138 122 I CA 0.711 62.016 61.300 0.008 0.000 1.461 122 I CB -0.069 37.940 38.000 0.015 0.000 1.128 122 I HN 0.084 nan 8.210 nan 0.000 0.438 123 A N 0.719 123.543 122.820 0.006 0.000 2.067 123 A HA -0.051 4.272 4.320 0.005 0.000 0.217 123 A C 1.535 179.117 177.584 -0.003 0.000 1.156 123 A CA 0.131 52.169 52.037 0.001 0.000 0.683 123 A CB -0.347 18.653 19.000 -0.001 0.000 0.808 123 A HN 0.280 nan 8.150 nan 0.000 0.455 124 R N -0.183 120.317 120.500 -0.000 0.000 2.484 124 R HA 0.317 4.660 4.340 0.005 0.000 0.293 124 R C 1.129 177.427 176.300 -0.003 0.000 1.023 124 R CA 1.045 57.146 56.100 0.001 0.000 1.037 124 R CB -0.211 30.091 30.300 0.004 0.000 0.951 124 R HN 0.730 nan 8.270 nan 0.000 0.418 125 G N 2.537 111.336 108.800 -0.002 0.000 2.179 125 G HA2 -0.268 3.695 3.960 0.005 0.000 0.260 125 G HA3 -0.268 3.695 3.960 0.005 0.000 0.260 125 G C 0.046 174.941 174.900 -0.009 0.000 0.977 125 G CA 0.066 45.165 45.100 -0.003 0.000 0.641 125 G HN 0.569 nan 8.290 nan 0.000 0.533 126 V N 1.356 121.261 119.914 -0.015 0.000 2.540 126 V HA 0.412 4.535 4.120 0.005 0.000 0.297 126 V C 0.335 176.413 176.094 -0.027 0.000 1.024 126 V CA 1.208 63.502 62.300 -0.011 0.000 1.105 126 V CB 1.506 33.321 31.823 -0.013 0.000 0.938 126 V HN 0.439 nan 8.190 nan 0.000 0.482 127 D N 4.270 124.670 120.400 0.001 0.000 2.445 127 D HA 0.235 4.879 4.640 0.005 0.000 0.236 127 D C -1.209 175.111 176.300 0.033 0.000 1.315 127 D CA -0.158 53.842 54.000 -0.000 0.000 0.924 127 D CB 1.539 42.346 40.800 0.011 0.000 1.447 127 D HN 0.339 nan 8.370 nan 0.000 0.532 128 V N 3.470 123.401 119.914 0.029 0.000 2.628 128 V HA 0.712 4.835 4.120 0.005 0.000 0.306 128 V C -1.355 174.753 176.094 0.024 0.000 1.045 128 V CA -0.797 61.535 62.300 0.053 0.000 0.905 128 V CB 1.844 33.711 31.823 0.072 0.000 0.997 128 V HN 0.414 nan 8.190 nan 0.000 0.436 129 L N 7.545 128.783 121.223 0.024 0.000 2.298 129 L HA 0.605 4.948 4.340 0.005 0.000 0.284 129 L C -0.620 176.238 176.870 -0.020 0.000 1.013 129 L CA -0.170 54.672 54.840 0.004 0.000 0.824 129 L CB 1.312 43.378 42.059 0.011 0.000 1.221 129 L HN 0.526 nan 8.230 nan 0.000 0.418 130 I N 6.346 126.898 120.570 -0.031 0.000 2.371 130 I HA 0.232 4.405 4.170 0.005 0.000 0.290 130 I C -0.159 175.931 176.117 -0.046 0.000 1.028 130 I CA -0.422 60.850 61.300 -0.045 0.000 1.345 130 I CB 1.353 39.325 38.000 -0.047 0.000 1.407 130 I HN 0.240 nan 8.210 nan 0.000 0.501 131 V N 7.817 127.704 119.914 -0.045 0.000 2.333 131 V HA 0.362 4.485 4.120 0.005 0.000 0.274 131 V C 0.474 176.563 176.094 -0.008 0.000 1.028 131 V CA -0.727 61.550 62.300 -0.039 0.000 0.851 131 V CB 1.238 33.032 31.823 -0.048 0.000 1.000 131 V HN 0.695 nan 8.190 nan 0.000 0.456 132 R N 3.973 124.462 120.500 -0.019 0.000 2.338 132 R HA 0.346 4.689 4.340 0.005 0.000 0.317 132 R C -0.145 176.171 176.300 0.026 0.000 0.968 132 R CA -0.621 55.473 56.100 -0.009 0.000 0.849 132 R CB 1.244 31.516 30.300 -0.046 0.000 1.128 132 R HN 0.656 nan 8.270 nan 0.000 0.448 133 E N 4.588 124.841 120.200 0.089 0.000 2.351 133 E HA -0.049 4.304 4.350 0.005 0.000 0.266 133 E C -0.238 176.421 176.600 0.098 0.000 1.031 133 E CA 0.121 56.622 56.400 0.169 0.000 0.911 133 E CB 1.127 30.987 29.700 0.266 0.000 0.986 133 E HN 0.635 nan 8.360 nan 0.000 0.446 134 L N 4.295 125.574 121.223 0.093 0.000 2.609 134 L HA 0.071 4.414 4.340 0.005 0.000 0.230 134 L C 1.581 178.524 176.870 0.121 0.000 1.087 134 L CA 1.091 55.950 54.840 0.032 0.000 0.874 134 L CB 0.292 42.338 42.059 -0.021 0.000 1.114 134 L HN 0.610 nan 8.230 nan 0.000 0.488 135 T N -3.401 111.197 114.554 0.074 0.000 3.174 135 T HA 0.616 4.969 4.350 0.005 0.000 0.269 135 T C 0.596 175.136 174.700 -0.268 0.000 1.017 135 T CA 0.106 62.057 62.100 -0.249 0.000 0.899 135 T CB 0.262 68.968 68.868 -0.270 0.000 1.077 135 T HN 0.209 nan 8.240 nan 0.000 0.552 136 G N -0.464 108.441 108.800 0.175 0.000 3.166 136 G HA2 0.700 4.663 3.960 0.005 0.000 0.267 136 G HA3 0.700 4.663 3.960 0.005 0.000 0.267 136 G C 0.304 175.242 174.900 0.063 0.000 1.256 136 G CA -0.204 44.985 45.100 0.148 0.000 0.859 136 G HN 0.889 nan 8.290 nan 0.000 0.590 137 G N -0.931 107.520 108.800 -0.582 0.000 2.645 137 G HA2 -0.206 3.757 3.960 0.005 0.000 0.246 137 G HA3 -0.206 3.757 3.960 0.005 0.000 0.246 137 G C 1.138 175.955 174.900 -0.139 0.000 1.322 137 G CA 0.316 45.048 45.100 -0.614 0.000 0.898 137 G HN 1.333 nan 8.290 nan 0.000 0.573 138 I N -0.546 119.988 120.570 -0.060 0.000 2.530 138 I HA -0.148 4.025 4.170 0.005 0.000 0.257 138 I C 2.465 178.604 176.117 0.036 0.000 1.179 138 I CA 1.807 63.106 61.300 -0.002 0.000 1.440 138 I CB -0.161 37.834 38.000 -0.007 0.000 1.087 138 I HN 0.551 nan 8.210 nan 0.000 0.440 139 Y N -0.111 120.092 120.300 -0.161 0.000 2.224 139 Y HA -0.208 4.345 4.550 0.005 0.000 0.289 139 Y C 1.657 177.171 175.900 -0.644 0.000 1.146 139 Y CA 1.753 59.620 58.100 -0.388 0.000 1.182 139 Y CB -0.376 37.844 38.460 -0.399 0.000 0.983 139 Y HN 0.176 nan 8.280 nan 0.000 0.524 140 F N -1.842 118.161 119.950 0.087 0.000 2.767 140 F HA 0.375 4.905 4.527 0.005 0.000 0.323 140 F C 1.515 177.305 175.800 -0.017 0.000 1.091 140 F CA -0.369 57.647 58.000 0.025 0.000 1.192 140 F CB -0.222 38.796 39.000 0.031 0.000 1.056 140 F HN -0.226 nan 8.300 nan 0.000 0.571 141 G N 1.218 110.070 108.800 0.087 0.000 2.441 141 G HA2 0.359 4.322 3.960 0.005 0.000 0.243 141 G HA3 0.359 4.322 3.960 0.005 0.000 0.243 141 G C -0.325 174.594 174.900 0.033 0.000 1.281 141 G CA -0.150 44.967 45.100 0.029 0.000 0.854 141 G HN 0.220 nan 8.290 nan 0.000 0.560 142 E N 1.756 121.980 120.200 0.040 0.000 2.244 142 E HA 0.331 4.684 4.350 0.005 0.000 0.266 142 E C -2.241 174.396 176.600 0.061 0.000 0.914 142 E CA -1.654 54.782 56.400 0.060 0.000 0.794 142 E CB 1.980 31.715 29.700 0.058 0.000 1.210 142 E HN 0.291 nan 8.360 nan 0.000 0.414 143 P HA 0.127 nan 4.420 nan 0.000 0.272 143 P C -0.995 176.471 177.300 0.277 0.000 1.240 143 P CA -0.201 63.019 63.100 0.200 0.000 0.791 143 P CB 0.478 32.307 31.700 0.215 0.000 0.978 144 R N -0.415 120.234 120.500 0.248 0.000 2.594 144 R HA 0.810 5.153 4.340 0.005 0.000 0.265 144 R C -0.806 175.279 176.300 -0.358 0.000 1.070 144 R CA -0.910 55.152 56.100 -0.063 0.000 0.909 144 R CB 1.316 31.560 30.300 -0.092 0.000 1.243 144 R HN 0.707 nan 8.270 nan 0.000 0.455 145 G N 1.743 109.881 108.800 -1.103 0.000 2.327 145 G HA2 0.416 4.379 3.960 0.005 0.000 0.291 145 G HA3 0.416 4.379 3.960 0.005 0.000 0.291 145 G C -1.463 172.457 174.900 -1.633 0.000 1.290 145 G CA -0.526 43.914 45.100 -1.100 0.000 0.857 145 G HN 0.878 nan 8.290 nan 0.000 0.520 146 M N -1.004 117.954 119.600 -1.071 0.000 2.490 146 M HA 0.785 5.268 4.480 0.005 0.000 0.286 146 M C -0.552 175.617 176.300 -0.219 0.000 1.185 146 M CA -0.595 54.298 55.300 -0.678 0.000 0.912 146 M CB 1.963 34.338 32.600 -0.374 0.000 1.744 146 M HN 1.499 nan 8.290 nan 0.000 0.494 147 S N -0.274 115.433 115.700 0.011 0.000 2.900 147 S HA 0.447 4.920 4.470 0.005 0.000 0.320 147 S C 0.419 175.050 174.600 0.050 0.000 1.130 147 S CA -0.175 58.077 58.200 0.088 0.000 0.863 147 S CB 1.777 65.097 63.200 0.200 0.000 1.295 147 S HN 0.947 nan 8.310 nan 0.000 0.596 148 E N -0.076 120.154 120.200 0.049 0.000 2.274 148 E HA 0.031 4.384 4.350 0.005 0.000 0.194 148 E C 1.651 178.276 176.600 0.041 0.000 0.996 148 E CA 0.940 57.359 56.400 0.031 0.000 0.840 148 E CB -0.342 29.373 29.700 0.024 0.000 0.772 148 E HN 0.696 nan 8.360 nan 0.000 0.491 149 A N 0.625 123.485 122.820 0.068 0.000 2.115 149 A HA 0.078 4.401 4.320 0.005 0.000 0.211 149 A C 0.494 178.132 177.584 0.090 0.000 1.169 149 A CA 0.633 52.710 52.037 0.066 0.000 0.787 149 A CB 0.109 19.145 19.000 0.060 0.000 0.858 149 A HN 0.423 nan 8.150 nan 0.000 0.474 150 E N -2.757 117.530 120.200 0.145 0.000 2.422 150 E HA 0.661 5.014 4.350 0.005 0.000 0.280 150 E C -1.042 175.693 176.600 0.225 0.000 1.091 150 E CA -0.692 55.821 56.400 0.188 0.000 0.849 150 E CB 0.804 30.641 29.700 0.229 0.000 1.353 150 E HN 0.479 nan 8.360 nan 0.000 0.449 151 A N 0.498 123.430 122.820 0.186 0.000 2.498 151 A HA 0.869 5.192 4.320 0.005 0.000 0.298 151 A C -2.001 175.688 177.584 0.175 0.000 1.075 151 A CA -0.638 51.372 52.037 -0.046 0.000 0.714 151 A CB 0.928 19.834 19.000 -0.156 0.000 1.299 151 A HN 0.782 nan 8.150 nan 0.000 0.407 152 W N 0.319 121.601 121.300 -0.030 0.000 3.372 152 W HA 0.759 5.422 4.660 0.005 0.000 0.315 152 W C -1.356 175.139 176.519 -0.040 0.000 1.223 152 W CA -0.686 56.641 57.345 -0.031 0.000 1.202 152 W CB 0.799 30.244 29.460 -0.025 0.000 1.367 152 W HN 0.654 nan 8.180 nan 0.000 0.531 153 N N 0.376 119.145 118.700 0.115 0.000 2.329 153 N HA 0.691 5.434 4.740 0.005 0.000 0.282 153 N C -1.594 173.956 175.510 0.066 0.000 1.198 153 N CA -0.932 52.135 53.050 0.028 0.000 0.790 153 N CB 2.643 41.096 38.487 -0.057 0.000 1.579 153 N HN 0.419 nan 8.380 nan 0.000 0.475 154 T N 0.466 115.043 114.554 0.038 0.000 2.791 154 T HA 0.264 4.617 4.350 0.005 0.000 0.288 154 T C -0.744 173.939 174.700 -0.028 0.000 0.999 154 T CA -0.414 61.698 62.100 0.021 0.000 0.952 154 T CB 1.098 69.984 68.868 0.030 0.000 0.938 154 T HN 0.344 nan 8.240 nan 0.000 0.444 155 E N 4.040 124.218 120.200 -0.037 0.000 2.105 155 E HA 0.350 4.703 4.350 0.005 0.000 0.285 155 E C -0.049 176.495 176.600 -0.093 0.000 1.055 155 E CA -0.586 55.765 56.400 -0.082 0.000 0.843 155 E CB 0.309 29.972 29.700 -0.061 0.000 1.067 155 E HN 0.675 nan 8.360 nan 0.000 0.398 156 R N 2.856 123.239 120.500 -0.196 0.000 2.668 156 R HA 0.548 4.891 4.340 0.005 0.000 0.272 156 R C -1.405 174.677 176.300 -0.363 0.000 1.019 156 R CA -0.922 55.074 56.100 -0.175 0.000 0.894 156 R CB 0.923 31.147 30.300 -0.126 0.000 1.228 156 R HN 0.298 nan 8.270 nan 0.000 0.460 157 Y N 0.322 120.630 120.300 0.014 0.000 2.492 157 Y HA 0.388 4.941 4.550 0.005 0.000 0.346 157 Y C -0.087 175.796 175.900 -0.028 0.000 0.997 157 Y CA -0.514 57.638 58.100 0.086 0.000 1.025 157 Y CB 2.878 41.520 38.460 0.303 0.000 1.263 157 Y HN 0.882 nan 8.280 nan 0.000 0.454 158 S N 1.755 117.600 115.700 0.242 0.000 2.687 158 S HA 0.353 4.826 4.470 0.005 0.000 0.283 158 S C 1.063 175.906 174.600 0.406 0.000 1.170 158 S CA -0.761 57.540 58.200 0.168 0.000 1.008 158 S CB 1.845 65.099 63.200 0.090 0.000 1.026 158 S HN 0.837 nan 8.310 nan 0.000 0.541 159 K N 0.982 121.671 120.400 0.482 0.000 2.032 159 K HA -0.044 4.279 4.320 0.005 0.000 0.209 159 K C -0.991 175.658 176.600 0.082 0.000 1.048 159 K CA 1.686 58.172 56.287 0.333 0.000 0.927 159 K CB -1.275 31.376 32.500 0.252 0.000 0.712 159 K HN 0.499 nan 8.250 nan 0.000 0.441 160 P HA -0.107 nan 4.420 nan 0.000 0.219 160 P C 0.319 177.566 177.300 -0.088 0.000 1.150 160 P CA 1.254 64.330 63.100 -0.040 0.000 0.814 160 P CB 0.061 31.736 31.700 -0.041 0.000 0.787 161 E N -0.560 119.635 120.200 -0.008 0.000 2.110 161 E HA -0.099 4.254 4.350 0.005 0.000 0.193 161 E C 1.900 178.446 176.600 -0.090 0.000 0.988 161 E CA 0.996 57.393 56.400 -0.005 0.000 0.804 161 E CB -0.504 29.334 29.700 0.230 0.000 0.745 161 E HN 0.057 nan 8.360 nan 0.000 0.458 162 V N 1.387 121.225 119.914 -0.128 0.000 2.379 162 V HA -0.206 3.917 4.120 0.005 0.000 0.245 162 V C 2.028 177.887 176.094 -0.391 0.000 1.044 162 V CA 1.613 63.642 62.300 -0.451 0.000 1.036 162 V CB -0.443 31.040 31.823 -0.568 0.000 0.664 162 V HN 0.209 nan 8.190 nan 0.000 0.453 163 E N 0.718 120.770 120.200 -0.248 0.000 2.070 163 E HA -0.287 4.066 4.350 0.005 0.000 0.197 163 E C 2.409 178.923 176.600 -0.143 0.000 1.004 163 E CA 1.908 58.200 56.400 -0.179 0.000 0.805 163 E CB -0.246 29.376 29.700 -0.130 0.000 0.744 163 E HN 0.690 nan 8.360 nan 0.000 0.451 164 R N 0.677 121.051 120.500 -0.211 0.000 2.073 164 R HA -0.040 4.303 4.340 0.005 0.000 0.229 164 R C 2.357 178.638 176.300 -0.031 0.000 1.120 164 R CA 1.245 57.197 56.100 -0.246 0.000 0.967 164 R CB -0.839 29.049 30.300 -0.687 0.000 0.862 164 R HN 0.067 nan 8.270 nan 0.000 0.436 165 V N 1.366 121.268 119.914 -0.020 0.000 2.427 165 V HA -0.093 4.030 4.120 0.005 0.000 0.248 165 V C 2.440 178.554 176.094 0.033 0.000 1.051 165 V CA 1.836 64.235 62.300 0.165 0.000 1.048 165 V CB -0.289 31.641 31.823 0.178 0.000 0.666 165 V HN 0.523 nan 8.190 nan 0.000 0.456 166 A N 0.198 122.968 122.820 -0.083 0.000 1.902 166 A HA -0.262 4.061 4.320 0.005 0.000 0.217 166 A C 2.367 180.005 177.584 0.090 0.000 1.181 166 A CA 2.089 54.089 52.037 -0.063 0.000 0.623 166 A CB -0.701 18.253 19.000 -0.077 0.000 0.818 166 A HN 0.600 nan 8.150 nan 0.000 0.443 167 R N -0.466 120.101 120.500 0.111 0.000 2.081 167 R HA -0.098 4.246 4.340 0.005 0.000 0.235 167 R C 1.885 178.223 176.300 0.065 0.000 1.131 167 R CA 1.706 57.888 56.100 0.137 0.000 0.960 167 R CB -0.431 29.956 30.300 0.145 0.000 0.856 167 R HN 0.286 nan 8.270 nan 0.000 0.436 168 V N 0.970 120.935 119.914 0.085 0.000 2.343 168 V HA -0.246 3.878 4.120 0.005 0.000 0.247 168 V C 2.454 178.519 176.094 -0.047 0.000 1.051 168 V CA 1.941 64.270 62.300 0.049 0.000 1.036 168 V CB -0.719 31.149 31.823 0.074 0.000 0.654 168 V HN 0.574 nan 8.190 nan 0.000 0.451 169 A N -0.368 122.381 122.820 -0.118 0.000 1.877 169 A HA -0.197 4.126 4.320 0.005 0.000 0.216 169 A C 2.023 179.389 177.584 -0.364 0.000 1.186 169 A CA 1.942 53.828 52.037 -0.252 0.000 0.620 169 A CB -0.751 18.039 19.000 -0.349 0.000 0.822 169 A HN 0.469 nan 8.150 nan 0.000 0.443 170 F N 0.429 120.182 119.950 -0.329 0.000 2.134 170 F HA -0.133 4.397 4.527 0.005 0.000 0.299 170 F C 2.555 178.094 175.800 -0.435 0.000 1.097 170 F CA 1.571 59.233 58.000 -0.563 0.000 1.264 170 F CB -0.268 37.959 39.000 -1.288 0.000 1.001 170 F HN 0.196 nan 8.300 nan 0.000 0.479 171 E N 0.160 120.276 120.200 -0.141 0.000 2.106 171 E HA -0.145 4.208 4.350 0.005 0.000 0.192 171 E C 2.444 179.057 176.600 0.023 0.000 0.984 171 E CA 1.116 57.524 56.400 0.013 0.000 0.806 171 E CB -0.660 29.085 29.700 0.074 0.000 0.750 171 E HN 0.358 nan 8.360 nan 0.000 0.458 172 A N 1.437 124.250 122.820 -0.012 0.000 1.930 172 A HA -0.031 4.292 4.320 0.005 0.000 0.217 172 A C 2.402 179.988 177.584 0.003 0.000 1.175 172 A CA 1.819 53.860 52.037 0.007 0.000 0.627 172 A CB -0.447 18.546 19.000 -0.012 0.000 0.815 172 A HN 0.256 nan 8.150 nan 0.000 0.443 173 A N -0.340 122.460 122.820 -0.034 0.000 1.930 173 A HA -0.125 4.198 4.320 0.005 0.000 0.217 173 A C 2.218 179.825 177.584 0.039 0.000 1.175 173 A CA 1.572 53.602 52.037 -0.012 0.000 0.627 173 A CB -0.475 18.488 19.000 -0.063 0.000 0.815 173 A HN 0.536 nan 8.150 nan 0.000 0.443 174 R N -0.084 120.450 120.500 0.057 0.000 2.120 174 R HA -0.111 4.232 4.340 0.005 0.000 0.234 174 R C 1.545 177.888 176.300 0.072 0.000 1.123 174 R CA 1.773 57.928 56.100 0.092 0.000 0.975 174 R CB -0.154 30.231 30.300 0.141 0.000 0.866 174 R HN 0.467 nan 8.270 nan 0.000 0.446 175 K N -0.921 119.515 120.400 0.060 0.000 2.426 175 K HA 0.048 4.371 4.320 0.005 0.000 0.193 175 K C 1.261 177.889 176.600 0.046 0.000 1.028 175 K CA 0.313 56.631 56.287 0.052 0.000 1.047 175 K CB 0.448 32.978 32.500 0.051 0.000 0.821 175 K HN 0.129 nan 8.250 nan 0.000 0.513 176 R N -0.175 120.353 120.500 0.047 0.000 1.929 176 R HA 0.297 4.640 4.340 0.005 0.000 0.125 176 R C 1.022 177.350 176.300 0.046 0.000 1.949 176 R CA -0.271 55.856 56.100 0.045 0.000 1.683 176 R CB 0.215 30.542 30.300 0.045 0.000 1.373 176 R HN -0.145 nan 8.270 nan 0.000 0.481 177 R N 1.078 121.611 120.500 0.054 0.000 2.546 177 R HA 0.230 4.573 4.340 0.005 0.000 0.320 177 R C -0.620 175.727 176.300 0.079 0.000 1.021 177 R CA -0.035 56.097 56.100 0.054 0.000 1.088 177 R CB 0.614 30.937 30.300 0.038 0.000 1.278 177 R HN 0.314 nan 8.270 nan 0.000 0.557 178 K N 1.488 121.939 120.400 0.085 0.000 3.148 178 K HA -0.224 4.099 4.320 0.005 0.000 0.267 178 K C -0.791 175.897 176.600 0.148 0.000 0.996 178 K CA 0.834 57.182 56.287 0.101 0.000 0.737 178 K CB -1.576 30.980 32.500 0.093 0.000 1.308 178 K HN 0.432 nan 8.250 nan 0.000 0.470 179 H N -0.649 118.426 119.070 0.009 0.000 3.017 179 H HA 0.380 4.939 4.556 0.005 0.000 0.340 179 H C -1.505 173.802 175.328 -0.036 0.000 1.014 179 H CA -0.611 55.436 56.048 -0.003 0.000 1.341 179 H CB 1.452 31.209 29.762 -0.008 0.000 1.739 179 H HN -0.022 nan 8.280 nan 0.000 0.506 180 V N 5.798 125.367 119.914 -0.574 0.000 2.495 180 V HA 0.291 4.414 4.120 0.005 0.000 0.298 180 V C -0.141 175.612 176.094 -0.570 0.000 1.031 180 V CA -0.775 61.219 62.300 -0.510 0.000 0.871 180 V CB 1.884 33.336 31.823 -0.618 0.000 0.988 180 V HN 0.503 nan 8.190 nan 0.000 0.432 181 V N 3.667 123.401 119.914 -0.300 0.000 2.370 181 V HA 0.448 4.571 4.120 0.005 0.000 0.283 181 V C 0.274 176.294 176.094 -0.123 0.000 1.023 181 V CA -0.202 62.005 62.300 -0.155 0.000 0.857 181 V CB 1.812 33.673 31.823 0.062 0.000 0.985 181 V HN 0.880 nan 8.190 nan 0.000 0.443 182 S N 4.440 120.085 115.700 -0.092 0.000 2.508 182 S HA 0.704 5.177 4.470 0.005 0.000 0.284 182 S C -0.670 174.030 174.600 0.167 0.000 1.192 182 S CA -0.457 57.815 58.200 0.119 0.000 1.070 182 S CB 1.290 64.651 63.200 0.268 0.000 1.004 182 S HN 0.482 nan 8.310 nan 0.000 0.493 183 V N 5.258 125.250 119.914 0.130 0.000 2.448 183 V HA 0.586 4.710 4.120 0.005 0.000 0.295 183 V C -0.633 175.453 176.094 -0.014 0.000 1.025 183 V CA -0.656 61.660 62.300 0.027 0.000 0.859 183 V CB 1.508 33.300 31.823 -0.052 0.000 0.988 183 V HN 1.043 nan 8.190 nan 0.000 0.431 184 D N 3.461 123.905 120.400 0.073 0.000 2.825 184 D HA 0.493 5.136 4.640 0.005 0.000 0.327 184 D C -0.645 175.822 176.300 0.277 0.000 1.277 184 D CA -0.913 53.192 54.000 0.176 0.000 0.950 184 D CB 1.642 42.545 40.800 0.171 0.000 1.438 184 D HN 0.248 nan 8.370 nan 0.000 0.526 185 K N -0.667 119.953 120.400 0.367 0.000 3.163 185 K HA 0.665 4.988 4.320 0.005 0.000 0.186 185 K C 0.243 176.985 176.600 0.237 0.000 1.111 185 K CA -0.115 56.331 56.287 0.264 0.000 0.918 185 K CB 0.185 32.803 32.500 0.197 0.000 1.059 185 K HN 0.480 nan 8.250 nan 0.000 0.558 186 A N 0.880 123.912 122.820 0.354 0.000 2.067 186 A HA -0.142 4.181 4.320 0.005 0.000 0.219 186 A C 1.372 179.073 177.584 0.194 0.000 1.158 186 A CA 1.418 53.627 52.037 0.287 0.000 0.661 186 A CB -0.559 18.617 19.000 0.293 0.000 0.801 186 A HN 0.699 nan 8.150 nan 0.000 0.452 187 N N -0.352 118.386 118.700 0.063 0.000 2.512 187 N HA -0.035 4.708 4.740 0.005 0.000 0.183 187 N C 0.859 176.324 175.510 -0.074 0.000 1.073 187 N CA 1.620 54.608 53.050 -0.102 0.000 0.911 187 N CB -0.164 38.049 38.487 -0.457 0.000 0.964 187 N HN 0.276 nan 8.380 nan 0.000 0.447 188 V N -0.751 119.143 119.914 -0.033 0.000 3.250 188 V HA 0.311 4.434 4.120 0.005 0.000 0.240 188 V C 0.455 176.575 176.094 0.043 0.000 1.275 188 V CA 0.088 62.383 62.300 -0.008 0.000 1.206 188 V CB 0.450 32.258 31.823 -0.024 0.000 0.976 188 V HN 0.080 nan 8.190 nan 0.000 0.467 189 L N 0.112 121.385 121.223 0.083 0.000 2.346 189 L HA 0.491 4.835 4.340 0.005 0.000 0.276 189 L C 1.080 178.026 176.870 0.128 0.000 1.006 189 L CA -0.526 54.376 54.840 0.103 0.000 0.817 189 L CB 2.110 44.244 42.059 0.126 0.000 1.272 189 L HN -0.017 nan 8.230 nan 0.000 0.421 190 E N 1.378 121.645 120.200 0.111 0.000 2.097 190 E HA -0.181 4.172 4.350 0.005 0.000 0.196 190 E C 1.851 178.569 176.600 0.197 0.000 1.000 190 E CA 1.182 57.660 56.400 0.131 0.000 0.804 190 E CB -0.057 29.695 29.700 0.087 0.000 0.740 190 E HN 0.513 nan 8.360 nan 0.000 0.454 191 V N 0.333 120.357 119.914 0.184 0.000 2.407 191 V HA -0.209 3.914 4.120 0.005 0.000 0.248 191 V C 2.207 178.519 176.094 0.363 0.000 1.055 191 V CA 1.945 64.405 62.300 0.267 0.000 1.049 191 V CB -1.075 30.873 31.823 0.208 0.000 0.662 191 V HN 0.447 nan 8.190 nan 0.000 0.455 192 G N -0.690 108.279 108.800 0.282 0.000 2.421 192 G HA2 -0.223 3.741 3.960 0.005 0.000 0.216 192 G HA3 -0.223 3.741 3.960 0.005 0.000 0.216 192 G C 1.465 176.555 174.900 0.317 0.000 1.171 192 G CA 0.795 46.076 45.100 0.301 0.000 0.775 192 G HN 0.538 nan 8.290 nan 0.000 0.543 193 E N -0.496 119.859 120.200 0.259 0.000 2.070 193 E HA -0.167 4.186 4.350 0.005 0.000 0.197 193 E C 2.090 178.822 176.600 0.221 0.000 1.004 193 E CA 1.059 57.585 56.400 0.209 0.000 0.805 193 E CB -0.253 29.554 29.700 0.179 0.000 0.744 193 E HN 0.469 nan 8.360 nan 0.000 0.451 194 F N 0.856 120.894 119.950 0.148 0.000 2.113 194 F HA -0.212 4.318 4.527 0.005 0.000 0.297 194 F C 2.152 178.035 175.800 0.138 0.000 1.103 194 F CA 1.395 59.469 58.000 0.124 0.000 1.248 194 F CB -0.225 38.856 39.000 0.135 0.000 0.999 194 F HN 0.183 nan 8.300 nan 0.000 0.475 195 W N 2.107 123.512 121.300 0.174 0.000 2.315 195 W HA -0.292 4.370 4.660 0.005 0.000 0.323 195 W C 2.568 179.060 176.519 -0.045 0.000 1.233 195 W CA 2.434 59.806 57.345 0.044 0.000 1.267 195 W CB -0.936 28.571 29.460 0.078 0.000 1.160 195 W HN 0.107 nan 8.180 nan 0.000 0.474 196 R N 1.067 121.706 120.500 0.233 0.000 2.081 196 R HA -0.213 4.130 4.340 0.005 0.000 0.235 196 R C 2.553 178.782 176.300 -0.119 0.000 1.131 196 R CA 2.141 58.259 56.100 0.029 0.000 0.960 196 R CB -0.663 29.583 30.300 -0.089 0.000 0.856 196 R HN 0.091 nan 8.270 nan 0.000 0.436 197 K N -0.477 119.842 120.400 -0.135 0.000 2.026 197 K HA -0.115 4.208 4.320 0.005 0.000 0.208 197 K C 1.613 178.078 176.600 -0.226 0.000 1.048 197 K CA 2.041 58.229 56.287 -0.166 0.000 0.929 197 K CB -0.058 32.339 32.500 -0.172 0.000 0.713 197 K HN 0.211 nan 8.250 nan 0.000 0.439 198 T N 0.719 115.050 114.554 -0.372 0.000 2.812 198 T HA -0.073 4.280 4.350 0.005 0.000 0.264 198 T C 1.940 176.476 174.700 -0.274 0.000 1.042 198 T CA 1.190 63.055 62.100 -0.392 0.000 1.140 198 T CB -0.121 68.399 68.868 -0.580 0.000 0.870 198 T HN -0.002 nan 8.240 nan 0.000 0.445 199 V N 1.588 121.332 119.914 -0.282 0.000 2.343 199 V HA -0.154 3.970 4.120 0.005 0.000 0.247 199 V C 2.647 178.790 176.094 0.082 0.000 1.051 199 V CA 1.821 64.061 62.300 -0.099 0.000 1.036 199 V CB -0.616 31.151 31.823 -0.093 0.000 0.654 199 V HN 0.406 nan 8.190 nan 0.000 0.451 200 E N 0.591 120.841 120.200 0.083 0.000 2.085 200 E HA -0.228 4.125 4.350 0.005 0.000 0.194 200 E C 2.138 178.733 176.600 -0.009 0.000 0.994 200 E CA 1.736 58.197 56.400 0.102 0.000 0.801 200 E CB -0.192 29.561 29.700 0.088 0.000 0.743 200 E HN 0.682 nan 8.360 nan 0.000 0.453 201 E N -0.485 119.676 120.200 -0.066 0.000 2.047 201 E HA -0.141 4.212 4.350 0.005 0.000 0.191 201 E C 2.193 178.725 176.600 -0.115 0.000 0.987 201 E CA 1.385 57.729 56.400 -0.093 0.000 0.799 201 E CB -0.057 29.574 29.700 -0.114 0.000 0.752 201 E HN 0.155 nan 8.360 nan 0.000 0.449 202 V N 1.184 121.028 119.914 -0.117 0.000 2.392 202 V HA -0.221 3.902 4.120 0.005 0.000 0.249 202 V C 2.392 178.288 176.094 -0.331 0.000 1.059 202 V CA 1.969 64.186 62.300 -0.137 0.000 1.051 202 V CB -1.047 30.752 31.823 -0.041 0.000 0.658 202 V HN 0.413 nan 8.190 nan 0.000 0.455 203 G N -0.270 108.284 108.800 -0.411 0.000 2.450 203 G HA2 -0.246 3.717 3.960 0.005 0.000 0.220 203 G HA3 -0.246 3.717 3.960 0.005 0.000 0.220 203 G C 1.709 176.438 174.900 -0.285 0.000 1.130 203 G CA 0.558 45.310 45.100 -0.581 0.000 0.760 203 G HN 0.447 nan 8.290 nan 0.000 0.557 204 R N 0.050 120.442 120.500 -0.179 0.000 2.152 204 R HA -0.058 4.285 4.340 0.005 0.000 0.232 204 R C 2.752 178.943 176.300 -0.182 0.000 1.117 204 R CA 0.887 56.906 56.100 -0.135 0.000 0.981 204 R CB -0.395 29.844 30.300 -0.102 0.000 0.870 204 R HN 0.359 nan 8.270 nan 0.000 0.451 205 G N -0.574 108.076 108.800 -0.250 0.000 2.598 205 G HA2 -0.173 3.790 3.960 0.005 0.000 0.215 205 G HA3 -0.173 3.790 3.960 0.005 0.000 0.215 205 G C 0.113 174.606 174.900 -0.679 0.000 1.131 205 G CA 0.282 45.128 45.100 -0.424 0.000 0.785 205 G HN 0.277 nan 8.290 nan 0.000 0.539 206 Y N 0.256 120.382 120.300 -0.290 0.000 2.562 206 Y HA 0.295 4.848 4.550 0.005 0.000 0.363 206 Y C -1.545 174.276 175.900 -0.131 0.000 0.991 206 Y CA -2.295 55.679 58.100 -0.210 0.000 1.121 206 Y CB 1.698 39.985 38.460 -0.289 0.000 1.159 206 Y HN 0.035 nan 8.280 nan 0.000 0.651 207 P HA -0.133 nan 4.420 nan 0.000 0.230 207 P C 0.682 178.007 177.300 0.041 0.000 1.158 207 P CA 1.280 64.382 63.100 0.002 0.000 0.769 207 P CB 0.393 32.077 31.700 -0.027 0.000 0.807 208 D N -0.415 120.024 120.400 0.065 0.000 2.355 208 D HA -0.011 4.632 4.640 0.005 0.000 0.218 208 D C 0.346 176.712 176.300 0.111 0.000 1.004 208 D CA 0.161 54.207 54.000 0.077 0.000 0.880 208 D CB -0.255 40.590 40.800 0.074 0.000 0.911 208 D HN 0.032 nan 8.370 nan 0.000 0.528 209 V N 1.166 121.170 119.914 0.150 0.000 2.384 209 V HA 0.545 4.668 4.120 0.005 0.000 0.287 209 V C 0.348 176.533 176.094 0.152 0.000 1.020 209 V CA -1.303 61.102 62.300 0.174 0.000 0.850 209 V CB 1.268 33.256 31.823 0.275 0.000 0.987 209 V HN 0.294 nan 8.190 nan 0.000 0.436 210 A N 5.359 128.252 122.820 0.121 0.000 2.450 210 A HA 0.596 4.919 4.320 0.005 0.000 0.255 210 A C -0.668 176.907 177.584 -0.016 0.000 1.096 210 A CA 0.043 52.141 52.037 0.102 0.000 0.778 210 A CB 0.185 19.311 19.000 0.211 0.000 1.031 210 A HN 0.807 nan 8.150 nan 0.000 0.494 211 L N 2.039 123.252 121.223 -0.016 0.000 2.356 211 L HA 0.687 5.030 4.340 0.005 0.000 0.277 211 L C -0.294 176.460 176.870 -0.193 0.000 0.996 211 L CA -0.163 54.605 54.840 -0.121 0.000 0.822 211 L CB 1.697 43.770 42.059 0.023 0.000 1.256 211 L HN 0.843 nan 8.230 nan 0.000 0.413 212 E N 3.490 123.504 120.200 -0.311 0.000 2.317 212 E HA 0.456 4.809 4.350 0.005 0.000 0.270 212 E C -1.546 174.839 176.600 -0.359 0.000 0.885 212 E CA -0.684 55.588 56.400 -0.214 0.000 0.760 212 E CB 1.215 30.906 29.700 -0.015 0.000 1.227 212 E HN 0.693 nan 8.360 nan 0.000 0.434 213 H N 2.528 121.594 119.070 -0.007 0.000 2.492 213 H HA 0.391 4.951 4.556 0.005 0.000 0.345 213 H C -0.599 174.669 175.328 -0.100 0.000 1.136 213 H CA -0.845 55.181 56.048 -0.038 0.000 1.202 213 H CB 1.792 31.523 29.762 -0.052 0.000 1.524 213 H HN 0.454 nan 8.280 nan 0.000 0.506 214 Q N 2.023 121.829 119.800 0.009 0.000 2.359 214 Q HA 0.225 4.568 4.340 0.005 0.000 0.274 214 Q C -0.915 175.021 176.000 -0.107 0.000 1.074 214 Q CA -0.904 54.861 55.803 -0.064 0.000 0.810 214 Q CB 2.564 31.342 28.738 0.067 0.000 1.342 214 Q HN 0.492 nan 8.270 nan 0.000 0.427 215 Y N 0.267 120.596 120.300 0.049 0.000 2.397 215 Y HA -0.022 4.531 4.550 0.005 0.000 0.335 215 Y C 1.577 177.400 175.900 -0.128 0.000 1.213 215 Y CA -0.100 57.982 58.100 -0.031 0.000 1.391 215 Y CB 0.433 38.878 38.460 -0.025 0.000 1.293 215 Y HN 0.503 nan 8.280 nan 0.000 0.557 216 V N 2.450 122.300 119.914 -0.106 0.000 2.407 216 V HA -0.252 3.871 4.120 0.005 0.000 0.248 216 V C 1.655 177.594 176.094 -0.258 0.000 1.055 216 V CA 2.588 64.675 62.300 -0.354 0.000 1.049 216 V CB -0.376 30.854 31.823 -0.988 0.000 0.662 216 V HN 1.009 nan 8.190 nan 0.000 0.455 217 D N 0.773 121.061 120.400 -0.187 0.000 2.117 217 D HA -0.109 4.535 4.640 0.005 0.000 0.198 217 D C 2.072 178.296 176.300 -0.127 0.000 0.982 217 D CA 1.714 55.626 54.000 -0.145 0.000 0.828 217 D CB -0.739 39.991 40.800 -0.115 0.000 0.967 217 D HN 0.501 nan 8.370 nan 0.000 0.464 218 A N 0.309 123.079 122.820 -0.084 0.000 1.930 218 A HA -0.054 4.269 4.320 0.005 0.000 0.217 218 A C 2.272 179.694 177.584 -0.269 0.000 1.175 218 A CA 2.018 53.952 52.037 -0.171 0.000 0.627 218 A CB -0.673 18.317 19.000 -0.017 0.000 0.815 218 A HN 0.236 nan 8.150 nan 0.000 0.443 219 M N 0.287 119.828 119.600 -0.099 0.000 2.159 219 M HA -0.024 4.459 4.480 0.005 0.000 0.263 219 M C 2.136 178.360 176.300 -0.126 0.000 1.063 219 M CA 1.581 56.837 55.300 -0.073 0.000 1.110 219 M CB -0.648 31.876 32.600 -0.126 0.000 1.374 219 M HN 0.381 nan 8.290 nan 0.000 0.411 220 A N -0.316 122.418 122.820 -0.142 0.000 1.940 220 A HA -0.230 4.093 4.320 0.005 0.000 0.219 220 A C 2.322 179.854 177.584 -0.088 0.000 1.176 220 A CA 2.147 54.116 52.037 -0.113 0.000 0.631 220 A CB -0.825 18.109 19.000 -0.110 0.000 0.814 220 A HN 0.659 nan 8.150 nan 0.000 0.446 221 M N -1.592 117.929 119.600 -0.132 0.000 2.099 221 M HA -0.139 4.344 4.480 0.005 0.000 0.262 221 M C 2.079 178.351 176.300 -0.047 0.000 1.067 221 M CA 1.629 56.852 55.300 -0.128 0.000 1.124 221 M CB -0.265 32.199 32.600 -0.225 0.000 1.353 221 M HN 0.533 nan 8.290 nan 0.000 0.410 222 H N 0.172 119.277 119.070 0.058 0.000 2.387 222 H HA -0.079 4.480 4.556 0.005 0.000 0.299 222 H C 2.092 177.533 175.328 0.189 0.000 1.090 222 H CA 1.469 57.619 56.048 0.170 0.000 1.332 222 H CB -0.702 29.243 29.762 0.305 0.000 1.386 222 H HN 0.404 nan 8.280 nan 0.000 0.516 223 L N 0.204 121.515 121.223 0.147 0.000 2.353 223 L HA -0.116 4.228 4.340 0.005 0.000 0.220 223 L C 2.028 178.950 176.870 0.086 0.000 1.133 223 L CA 0.411 55.294 54.840 0.072 0.000 0.798 223 L CB 0.087 42.114 42.059 -0.053 0.000 0.922 223 L HN 0.092 nan 8.230 nan 0.000 0.445 224 V N -1.421 118.539 119.914 0.077 0.000 2.922 224 V HA -0.024 4.100 4.120 0.005 0.000 0.242 224 V C 2.270 178.408 176.094 0.073 0.000 1.094 224 V CA 0.768 63.101 62.300 0.055 0.000 1.106 224 V CB -0.064 31.773 31.823 0.023 0.000 0.799 224 V HN 0.322 nan 8.190 nan 0.000 0.474 225 R N 1.181 121.744 120.500 0.105 0.000 2.100 225 R HA 0.061 4.404 4.340 0.005 0.000 0.220 225 R C 1.011 177.369 176.300 0.096 0.000 1.091 225 R CA 1.369 57.527 56.100 0.096 0.000 0.986 225 R CB 0.025 30.392 30.300 0.110 0.000 0.888 225 R HN 0.574 nan 8.270 nan 0.000 0.444 226 S N -0.524 115.262 115.700 0.144 0.000 2.472 226 S HA 0.250 4.723 4.470 0.005 0.000 0.191 226 S C -2.156 172.520 174.600 0.127 0.000 1.244 226 S CA -1.052 57.194 58.200 0.077 0.000 1.227 226 S CB 1.289 64.489 63.200 -0.000 0.000 1.381 226 S HN -0.052 nan 8.310 nan 0.000 0.394 227 P HA -0.047 nan 4.420 nan 0.000 0.220 227 P C 1.546 178.950 177.300 0.174 0.000 1.148 227 P CA 1.339 64.605 63.100 0.276 0.000 0.803 227 P CB -0.085 31.705 31.700 0.150 0.000 0.782 228 A N 1.168 124.010 122.820 0.037 0.000 2.178 228 A HA -0.163 4.160 4.320 0.005 0.000 0.218 228 A C 2.231 179.748 177.584 -0.112 0.000 1.157 228 A CA 1.124 53.148 52.037 -0.022 0.000 0.689 228 A CB -1.169 17.809 19.000 -0.036 0.000 0.787 228 A HN 0.326 nan 8.150 nan 0.000 0.465 229 R N -1.845 118.493 120.500 -0.270 0.000 2.317 229 R HA 0.222 4.565 4.340 0.005 0.000 0.208 229 R C -0.783 175.140 176.300 -0.628 0.000 0.914 229 R CA -0.224 55.585 56.100 -0.484 0.000 1.060 229 R CB -0.209 29.718 30.300 -0.622 0.000 1.015 229 R HN 0.260 nan 8.270 nan 0.000 0.498 230 F N 0.665 120.587 119.950 -0.046 0.000 2.399 230 F HA 0.268 4.798 4.527 0.005 0.000 0.334 230 F C 0.936 176.753 175.800 0.028 0.000 1.097 230 F CA -1.063 56.945 58.000 0.013 0.000 1.076 230 F CB 1.493 40.510 39.000 0.027 0.000 1.162 230 F HN -0.091 nan 8.300 nan 0.000 0.495 231 D N 0.781 121.360 120.400 0.297 0.000 2.949 231 D HA 0.163 4.806 4.640 0.005 0.000 0.247 231 D C -0.580 175.803 176.300 0.139 0.000 1.552 231 D CA 0.677 54.783 54.000 0.177 0.000 1.231 231 D CB 0.226 41.125 40.800 0.165 0.000 0.990 231 D HN 0.101 nan 8.370 nan 0.000 0.270 232 V N 1.400 121.371 119.914 0.095 0.000 2.472 232 V HA 0.535 4.658 4.120 0.005 0.000 0.290 232 V C -0.276 175.796 176.094 -0.036 0.000 1.037 232 V CA -0.755 61.541 62.300 -0.008 0.000 0.908 232 V CB 1.856 33.626 31.823 -0.089 0.000 0.985 232 V HN 0.145 nan 8.190 nan 0.000 0.454 233 V N 4.942 124.820 119.914 -0.061 0.000 2.531 233 V HA 0.517 4.640 4.120 0.005 0.000 0.301 233 V C -0.454 175.596 176.094 -0.074 0.000 1.034 233 V CA -0.629 61.618 62.300 -0.089 0.000 0.865 233 V CB 1.938 33.684 31.823 -0.128 0.000 0.995 233 V HN 0.599 nan 8.190 nan 0.000 0.424 234 V N 4.798 124.683 119.914 -0.049 0.000 2.540 234 V HA 0.891 5.014 4.120 0.005 0.000 0.302 234 V C -0.253 175.933 176.094 0.152 0.000 1.035 234 V CA 0.386 62.710 62.300 0.041 0.000 0.873 234 V CB 2.114 33.934 31.823 -0.005 0.000 0.992 234 V HN 1.067 nan 8.190 nan 0.000 0.428 235 T N 3.463 118.084 114.554 0.110 0.000 2.731 235 T HA 0.661 5.015 4.350 0.005 0.000 0.300 235 T C 0.119 174.602 174.700 -0.361 0.000 1.283 235 T CA 0.190 62.193 62.100 -0.163 0.000 1.005 235 T CB 1.409 70.210 68.868 -0.112 0.000 1.420 235 T HN 1.106 nan 8.240 nan 0.000 0.503 236 G N 1.079 109.393 108.800 -0.808 0.000 2.588 236 G HA2 0.229 4.192 3.960 0.005 0.000 0.278 236 G HA3 0.229 4.192 3.960 0.005 0.000 0.278 236 G C 0.928 175.709 174.900 -0.198 0.000 1.307 236 G CA -0.198 44.572 45.100 -0.550 0.000 1.016 236 G HN 0.677 nan 8.290 nan 0.000 0.503 237 N N -0.834 117.826 118.700 -0.065 0.000 2.039 237 N HA -0.136 4.607 4.740 0.005 0.000 0.193 237 N C 2.226 177.575 175.510 -0.269 0.000 1.044 237 N CA 1.249 54.159 53.050 -0.234 0.000 0.847 237 N CB -0.271 38.005 38.487 -0.353 0.000 1.030 237 N HN 0.374 nan 8.380 nan 0.000 0.422 238 I N 0.354 120.841 120.570 -0.138 0.000 2.353 238 I HA -0.116 4.057 4.170 0.005 0.000 0.248 238 I C 1.520 177.730 176.117 0.156 0.000 1.119 238 I CA 0.919 62.267 61.300 0.079 0.000 1.417 238 I CB -0.334 37.749 38.000 0.138 0.000 1.078 238 I HN -0.030 nan 8.210 nan 0.000 0.421 239 F N 0.842 120.759 119.950 -0.056 0.000 2.234 239 F HA 0.033 4.564 4.527 0.006 0.000 0.299 239 F C 2.579 178.322 175.800 -0.095 0.000 1.087 239 F CA 0.879 58.826 58.000 -0.088 0.000 1.340 239 F CB -1.919 36.990 39.000 -0.151 0.000 1.031 239 F HN 0.154 nan 8.300 nan 0.000 0.500 240 G N -0.594 108.248 108.800 0.070 0.000 2.403 240 G HA2 -0.263 3.700 3.960 0.005 0.000 0.216 240 G HA3 -0.263 3.700 3.960 0.005 0.000 0.216 240 G C 1.358 176.260 174.900 0.003 0.000 1.154 240 G CA 0.964 46.065 45.100 0.001 0.000 0.784 240 G HN 0.343 nan 8.290 nan 0.000 0.538 241 D N 0.724 121.131 120.400 0.013 0.000 2.092 241 D HA -0.120 4.523 4.640 0.005 0.000 0.193 241 D C 2.447 178.780 176.300 0.054 0.000 0.994 241 D CA 0.992 55.019 54.000 0.044 0.000 0.828 241 D CB -0.230 40.643 40.800 0.122 0.000 0.963 241 D HN 0.361 nan 8.370 nan 0.000 0.450 242 I N -0.067 120.549 120.570 0.076 0.000 2.142 242 I HA -0.238 3.935 4.170 0.005 0.000 0.240 242 I C 2.506 178.630 176.117 0.011 0.000 1.078 242 I CA 0.787 62.118 61.300 0.051 0.000 1.343 242 I CB -0.293 37.747 38.000 0.066 0.000 1.046 242 I HN 0.111 nan 8.210 nan 0.000 0.405 243 L N 0.431 121.651 121.223 -0.003 0.000 2.083 243 L HA -0.188 4.155 4.340 0.005 0.000 0.209 243 L C 2.808 179.657 176.870 -0.035 0.000 1.083 243 L CA 1.630 56.446 54.840 -0.040 0.000 0.752 243 L CB -0.680 41.339 42.059 -0.066 0.000 0.899 243 L HN 0.392 nan 8.230 nan 0.000 0.433 244 S N -1.256 114.431 115.700 -0.022 0.000 2.402 244 S HA -0.187 4.286 4.470 0.005 0.000 0.229 244 S C 1.544 176.139 174.600 -0.008 0.000 1.021 244 S CA 1.278 59.466 58.200 -0.020 0.000 0.974 244 S CB -0.315 62.874 63.200 -0.019 0.000 0.800 244 S HN 0.331 nan 8.310 nan 0.000 0.484 245 D N 1.234 121.635 120.400 0.002 0.000 2.123 245 D HA 0.035 4.678 4.640 0.005 0.000 0.200 245 D C 1.833 178.132 176.300 -0.001 0.000 0.976 245 D CA 0.702 54.707 54.000 0.008 0.000 0.831 245 D CB -0.431 40.380 40.800 0.018 0.000 0.974 245 D HN 0.327 nan 8.370 nan 0.000 0.469 246 L N 0.933 122.150 121.223 -0.009 0.000 2.012 246 L HA -0.099 4.244 4.340 0.005 0.000 0.210 246 L C 2.015 178.874 176.870 -0.018 0.000 1.073 246 L CA 2.070 56.900 54.840 -0.016 0.000 0.748 246 L CB -1.040 41.002 42.059 -0.029 0.000 0.891 246 L HN 0.009 nan 8.230 nan 0.000 0.431 247 A N -1.000 121.805 122.820 -0.024 0.000 2.024 247 A HA -0.217 4.106 4.320 0.005 0.000 0.220 247 A C 2.499 180.072 177.584 -0.019 0.000 1.164 247 A CA 1.840 53.863 52.037 -0.024 0.000 0.643 247 A CB -1.118 17.863 19.000 -0.033 0.000 0.806 247 A HN 0.714 nan 8.150 nan 0.000 0.451 248 S N 0.270 115.963 115.700 -0.012 0.000 2.400 248 S HA -0.162 4.311 4.470 0.005 0.000 0.232 248 S C 1.852 176.448 174.600 -0.008 0.000 1.025 248 S CA 1.709 59.905 58.200 -0.006 0.000 0.993 248 S CB -1.161 62.045 63.200 0.009 0.000 0.808 248 S HN 1.200 nan 8.310 nan 0.000 0.478 249 V N 0.274 120.183 119.914 -0.007 0.000 2.809 249 V HA 0.079 4.202 4.120 0.005 0.000 0.256 249 V C 2.168 178.255 176.094 -0.011 0.000 1.080 249 V CA 1.197 63.493 62.300 -0.007 0.000 1.102 249 V CB -1.070 30.750 31.823 -0.004 0.000 0.705 249 V HN 0.538 nan 8.190 nan 0.000 0.475 250 L N 0.454 121.667 121.223 -0.016 0.000 1.970 250 L HA -0.044 4.299 4.340 0.005 0.000 0.212 250 L C 0.329 177.180 176.870 -0.032 0.000 1.071 250 L CA 2.042 56.870 54.840 -0.020 0.000 0.751 250 L CB -2.413 39.633 42.059 -0.021 0.000 0.889 250 L HN 0.331 nan 8.230 nan 0.000 0.432 251 P HA -0.122 nan 4.420 nan 0.000 0.223 251 P C 1.003 178.290 177.300 -0.023 0.000 1.144 251 P CA 2.030 65.094 63.100 -0.061 0.000 0.783 251 P CB 0.041 31.688 31.700 -0.088 0.000 0.771 252 G N -2.286 106.505 108.800 -0.015 0.000 2.168 252 G HA2 -0.106 3.857 3.960 0.005 0.000 0.197 252 G HA3 -0.106 3.857 3.960 0.005 0.000 0.197 252 G C 0.055 174.951 174.900 -0.006 0.000 0.997 252 G CA 0.023 45.119 45.100 -0.006 0.000 0.658 252 G HN 0.683 nan 8.290 nan 0.000 0.513 253 S N -1.319 114.377 115.700 -0.006 0.000 2.586 253 S HA 0.534 5.007 4.470 0.005 0.000 0.277 253 S C 0.455 175.059 174.600 0.008 0.000 1.131 253 S CA 0.068 58.265 58.200 -0.005 0.000 0.848 253 S CB 0.946 64.136 63.200 -0.016 0.000 1.091 253 S HN 0.696 nan 8.310 nan 0.000 0.453 254 L N 3.159 124.391 121.223 0.014 0.000 2.240 254 L HA 0.243 4.586 4.340 0.005 0.000 0.211 254 L C 1.853 178.775 176.870 0.088 0.000 1.106 254 L CA 2.139 57.006 54.840 0.045 0.000 0.793 254 L CB -1.036 41.053 42.059 0.051 0.000 0.927 254 L HN 0.982 nan 8.230 nan 0.000 0.446 255 G N -0.490 108.335 108.800 0.043 0.000 2.882 255 G HA2 -0.048 3.915 3.960 0.005 0.000 0.206 255 G HA3 -0.048 3.915 3.960 0.005 0.000 0.206 255 G C 1.362 176.318 174.900 0.094 0.000 1.155 255 G CA 0.002 45.140 45.100 0.062 0.000 0.800 255 G HN 0.393 nan 8.290 nan 0.000 0.524 256 L N -0.605 120.666 121.223 0.080 0.000 2.470 256 L HA 0.343 4.686 4.340 0.005 0.000 0.219 256 L C 0.786 177.712 176.870 0.093 0.000 1.071 256 L CA -0.053 54.838 54.840 0.084 0.000 0.850 256 L CB 0.055 42.148 42.059 0.056 0.000 1.040 256 L HN 0.048 nan 8.230 nan 0.000 0.475 257 L N 3.246 124.514 121.223 0.075 0.000 2.315 257 L HA 0.265 4.608 4.340 0.005 0.000 0.283 257 L C -2.132 174.769 176.870 0.051 0.000 1.089 257 L CA -1.578 53.293 54.840 0.052 0.000 0.833 257 L CB 0.318 42.393 42.059 0.027 0.000 1.170 257 L HN -0.147 nan 8.230 nan 0.000 0.442 258 P HA 0.368 nan 4.420 nan 0.000 0.284 258 P C -1.004 176.321 177.300 0.041 0.000 1.287 258 P CA -0.488 62.651 63.100 0.064 0.000 0.824 258 P CB 1.960 33.722 31.700 0.105 0.000 1.180 259 S N -1.743 113.984 115.700 0.045 0.000 2.570 259 S HA 0.793 5.266 4.470 0.005 0.000 0.270 259 S C -1.563 173.040 174.600 0.005 0.000 1.149 259 S CA -0.845 57.356 58.200 0.001 0.000 0.837 259 S CB 1.157 64.328 63.200 -0.049 0.000 1.124 259 S HN 0.659 nan 8.310 nan 0.000 0.465 260 A N 1.131 123.890 122.820 -0.102 0.000 2.371 260 A HA 0.855 5.178 4.320 0.005 0.000 0.311 260 A C -0.512 176.826 177.584 -0.409 0.000 1.068 260 A CA -0.749 51.109 52.037 -0.299 0.000 0.744 260 A CB 1.770 20.647 19.000 -0.205 0.000 1.239 260 A HN 0.911 nan 8.150 nan 0.000 0.435 261 S N 1.641 116.991 115.700 -0.583 0.000 2.640 261 S HA 0.640 5.113 4.470 0.005 0.000 0.320 261 S C -0.715 173.593 174.600 -0.487 0.000 1.097 261 S CA -0.319 57.617 58.200 -0.441 0.000 1.092 261 S CB 0.339 63.327 63.200 -0.352 0.000 0.988 261 S HN 0.551 nan 8.310 nan 0.000 0.470 262 L N 2.470 123.422 121.223 -0.451 0.000 2.362 262 L HA 0.963 5.306 4.340 0.005 0.000 0.271 262 L C 0.704 177.210 176.870 -0.606 0.000 1.002 262 L CA -0.590 53.986 54.840 -0.440 0.000 0.818 262 L CB 2.041 43.879 42.059 -0.369 0.000 1.298 262 L HN 0.828 nan 8.230 nan 0.000 0.420 263 G N 1.157 109.684 108.800 -0.455 0.000 2.637 263 G HA2 0.156 4.119 3.960 0.005 0.000 0.112 263 G HA3 0.156 4.119 3.960 0.005 0.000 0.112 263 G C 0.114 174.969 174.900 -0.074 0.000 1.181 263 G CA -0.494 44.341 45.100 -0.442 0.000 1.150 263 G HN 0.458 nan 8.290 nan 0.000 0.561 264 R N 0.112 120.641 120.500 0.049 0.000 2.093 264 R HA 0.240 4.584 4.340 0.005 0.000 0.224 264 R C 1.733 178.035 176.300 0.004 0.000 1.101 264 R CA 1.182 57.316 56.100 0.056 0.000 0.979 264 R CB -0.246 30.105 30.300 0.086 0.000 0.877 264 R HN 0.487 nan 8.270 nan 0.000 0.441 265 G N -0.335 108.451 108.800 -0.023 0.000 2.782 265 G HA2 0.130 4.093 3.960 0.005 0.000 0.201 265 G HA3 0.130 4.093 3.960 0.005 0.000 0.201 265 G C -0.670 174.196 174.900 -0.056 0.000 1.374 265 G CA -0.531 44.550 45.100 -0.030 0.000 1.039 265 G HN -0.007 nan 8.290 nan 0.000 0.576 266 T N 3.299 117.822 114.554 -0.052 0.000 2.784 266 T HA 0.297 4.650 4.350 0.005 0.000 0.291 266 T C -2.092 172.541 174.700 -0.112 0.000 0.942 266 T CA -0.385 61.681 62.100 -0.058 0.000 1.161 266 T CB 0.977 69.825 68.868 -0.034 0.000 0.885 266 T HN 0.282 nan 8.240 nan 0.000 0.534 267 P HA 0.207 nan 4.420 nan 0.000 0.268 267 P C -0.743 176.318 177.300 -0.398 0.000 1.205 267 P CA -0.303 62.626 63.100 -0.285 0.000 0.771 267 P CB 0.695 32.286 31.700 -0.181 0.000 0.858 268 V N 3.919 123.428 119.914 -0.675 0.000 2.555 268 V HA 0.422 4.546 4.120 0.005 0.000 0.302 268 V C -0.248 175.307 176.094 -0.899 0.000 1.038 268 V CA -0.336 61.631 62.300 -0.554 0.000 0.887 268 V CB 1.013 32.617 31.823 -0.366 0.000 0.991 268 V HN 0.345 nan 8.190 nan 0.000 0.434 269 F N 3.190 123.094 119.950 -0.076 0.000 2.477 269 F HA 0.648 5.178 4.527 0.004 0.000 0.335 269 F C 0.160 175.925 175.800 -0.058 0.000 1.130 269 F CA -0.520 57.447 58.000 -0.054 0.000 0.948 269 F CB 1.770 40.762 39.000 -0.012 0.000 1.154 269 F HN 0.623 nan 8.300 nan 0.000 0.439 270 E N 3.754 123.968 120.200 0.024 0.000 2.343 270 E HA 0.501 4.855 4.350 0.005 0.000 0.278 270 E C -3.303 173.265 176.600 -0.055 0.000 0.910 270 E CA -2.676 53.709 56.400 -0.025 0.000 0.757 270 E CB 2.855 32.512 29.700 -0.072 0.000 1.218 270 E HN 0.116 nan 8.360 nan 0.000 0.435 271 P HA -0.056 nan 4.420 nan 0.000 0.268 271 P C 1.007 178.133 177.300 -0.290 0.000 1.204 271 P CA -0.285 62.683 63.100 -0.221 0.000 0.768 271 P CB 1.310 32.749 31.700 -0.436 0.000 0.842 272 V N 2.590 122.410 119.914 -0.156 0.000 2.407 272 V HA -0.211 3.912 4.120 0.005 0.000 0.248 272 V C 1.459 177.500 176.094 -0.088 0.000 1.055 272 V CA 1.838 64.085 62.300 -0.089 0.000 1.049 272 V CB -1.994 29.818 31.823 -0.018 0.000 0.662 272 V HN 0.768 nan 8.190 nan 0.000 0.455 273 H N -0.023 119.064 119.070 0.027 0.000 2.964 273 H HA 0.400 4.959 4.556 0.005 0.000 0.368 273 H C 0.682 176.031 175.328 0.035 0.000 1.212 273 H CA 0.217 56.282 56.048 0.027 0.000 1.421 273 H CB -0.105 29.670 29.762 0.022 0.000 1.385 273 H HN 0.159 nan 8.280 nan 0.000 0.614 274 G N -0.636 108.322 108.800 0.263 0.000 2.531 274 G HA2 0.252 4.215 3.960 0.005 0.000 0.253 274 G HA3 0.252 4.215 3.960 0.005 0.000 0.253 274 G C 0.715 175.776 174.900 0.269 0.000 1.439 274 G CA -0.322 44.893 45.100 0.192 0.000 1.056 274 G HN 0.880 nan 8.290 nan 0.000 0.555 275 S N -1.419 114.382 115.700 0.169 0.000 2.593 275 S HA 0.354 4.828 4.470 0.005 0.000 0.217 275 S C 1.463 176.128 174.600 0.109 0.000 0.966 275 S CA 1.046 59.340 58.200 0.157 0.000 0.914 275 S CB -0.217 63.072 63.200 0.149 0.000 0.776 275 S HN 2.081 nan 8.310 nan 0.000 0.523 276 A N 2.384 125.252 122.820 0.079 0.000 2.103 276 A HA -0.099 4.224 4.320 0.005 0.000 0.269 276 A C -0.808 176.798 177.584 0.037 0.000 1.346 276 A CA 0.615 52.671 52.037 0.032 0.000 0.755 276 A CB -1.796 17.190 19.000 -0.024 0.000 1.146 276 A HN 0.521 nan 8.150 nan 0.000 0.330 277 P HA -0.200 nan 4.420 nan 0.000 0.216 277 P C 1.279 178.592 177.300 0.023 0.000 1.150 277 P CA 1.472 64.601 63.100 0.048 0.000 0.837 277 P CB -0.087 31.641 31.700 0.046 0.000 0.786 278 D N 0.543 120.951 120.400 0.013 0.000 2.158 278 D HA -0.189 4.454 4.640 0.005 0.000 0.197 278 D C 1.679 177.979 176.300 0.000 0.000 0.995 278 D CA 1.397 55.398 54.000 0.002 0.000 0.846 278 D CB -0.894 39.905 40.800 -0.001 0.000 0.941 278 D HN 0.364 nan 8.370 nan 0.000 0.456 279 I N -3.327 117.242 120.570 -0.000 0.000 4.082 279 I HA 0.452 4.625 4.170 0.005 0.000 0.337 279 I C 0.760 176.879 176.117 0.004 0.000 1.352 279 I CA -0.711 60.586 61.300 -0.005 0.000 1.097 279 I CB 0.330 38.318 38.000 -0.020 0.000 1.048 279 I HN -0.127 nan 8.210 nan 0.000 0.393 280 A N 1.785 124.615 122.820 0.017 0.000 2.540 280 A HA 0.417 4.740 4.320 0.005 0.000 0.239 280 A C 1.559 179.159 177.584 0.027 0.000 1.061 280 A CA 0.710 52.765 52.037 0.030 0.000 0.758 280 A CB -0.675 18.355 19.000 0.051 0.000 0.991 280 A HN 1.235 nan 8.150 nan 0.000 0.502 281 G N 1.709 110.527 108.800 0.031 0.000 2.179 281 G HA2 -0.265 3.698 3.960 0.005 0.000 0.257 281 G HA3 -0.265 3.698 3.960 0.005 0.000 0.257 281 G C 0.481 175.393 174.900 0.021 0.000 1.010 281 G CA 0.842 45.959 45.100 0.029 0.000 0.736 281 G HN 0.883 nan 8.290 nan 0.000 0.513 282 K N -0.193 120.216 120.400 0.016 0.000 2.387 282 K HA 0.423 4.746 4.320 0.005 0.000 0.203 282 K C 1.644 178.250 176.600 0.011 0.000 1.030 282 K CA 0.021 56.314 56.287 0.011 0.000 1.099 282 K CB 0.838 33.340 32.500 0.005 0.000 0.863 282 K HN 1.208 nan 8.250 nan 0.000 0.529 283 G N 2.929 111.738 108.800 0.016 0.000 2.258 283 G HA2 -0.268 3.695 3.960 0.005 0.000 0.274 283 G HA3 -0.268 3.695 3.960 0.005 0.000 0.274 283 G C 0.641 175.549 174.900 0.014 0.000 1.021 283 G CA 0.956 46.068 45.100 0.020 0.000 0.798 283 G HN 0.587 nan 8.290 nan 0.000 0.507 284 I N -3.711 116.858 120.570 -0.001 0.000 4.456 284 I HA 0.715 4.889 4.170 0.005 0.000 0.329 284 I C 1.333 177.423 176.117 -0.044 0.000 1.313 284 I CA 0.225 61.515 61.300 -0.016 0.000 1.205 284 I CB 0.214 38.203 38.000 -0.019 0.000 1.179 284 I HN 0.401 nan 8.210 nan 0.000 0.419 285 A N 3.128 125.920 122.820 -0.046 0.000 2.584 285 A HA -0.032 4.291 4.320 0.005 0.000 0.239 285 A C 0.221 177.743 177.584 -0.103 0.000 1.043 285 A CA 0.326 52.311 52.037 -0.087 0.000 0.756 285 A CB -0.320 18.634 19.000 -0.078 0.000 0.963 285 A HN 0.581 nan 8.150 nan 0.000 0.511 286 N N 3.317 121.922 118.700 -0.159 0.000 2.431 286 N HA 0.172 4.915 4.740 0.005 0.000 0.265 286 N C -1.736 173.706 175.510 -0.114 0.000 1.184 286 N CA -1.888 51.035 53.050 -0.213 0.000 0.943 286 N CB 0.979 39.323 38.487 -0.238 0.000 1.080 286 N HN 0.365 nan 8.380 nan 0.000 0.477 287 P HA 0.104 nan 4.420 nan 0.000 0.261 287 P C 0.651 178.039 177.300 0.146 0.000 1.352 287 P CA 0.108 63.263 63.100 0.092 0.000 0.891 287 P CB 0.305 32.095 31.700 0.151 0.000 1.383 288 T N 0.503 115.112 114.554 0.093 0.000 2.684 288 T HA -0.157 4.196 4.350 0.005 0.000 0.267 288 T C 1.985 176.786 174.700 0.168 0.000 1.036 288 T CA 2.041 64.247 62.100 0.177 0.000 1.148 288 T CB -0.613 68.323 68.868 0.113 0.000 0.863 288 T HN 0.125 nan 8.240 nan 0.000 0.436 289 A N 1.451 124.368 122.820 0.161 0.000 1.877 289 A HA 0.110 4.433 4.320 0.005 0.000 0.216 289 A C 2.662 180.321 177.584 0.125 0.000 1.186 289 A CA 1.986 54.114 52.037 0.152 0.000 0.620 289 A CB -1.200 17.914 19.000 0.190 0.000 0.822 289 A HN 0.518 nan 8.150 nan 0.000 0.443 290 A N -0.088 122.818 122.820 0.144 0.000 1.877 290 A HA -0.104 4.219 4.320 0.005 0.000 0.216 290 A C 2.134 179.777 177.584 0.098 0.000 1.186 290 A CA 1.586 53.689 52.037 0.109 0.000 0.620 290 A CB -0.680 18.394 19.000 0.123 0.000 0.822 290 A HN 0.497 nan 8.150 nan 0.000 0.443 291 I N -0.210 120.429 120.570 0.115 0.000 2.163 291 I HA -0.290 3.883 4.170 0.005 0.000 0.243 291 I C 2.286 178.456 176.117 0.088 0.000 1.085 291 I CA 1.353 62.712 61.300 0.098 0.000 1.347 291 I CB -0.318 37.759 38.000 0.128 0.000 1.044 291 I HN 0.287 nan 8.210 nan 0.000 0.408 292 L N -0.429 120.862 121.223 0.114 0.000 2.275 292 L HA -0.138 4.205 4.340 0.005 0.000 0.215 292 L C 2.536 179.470 176.870 0.107 0.000 1.119 292 L CA 0.756 55.665 54.840 0.116 0.000 0.790 292 L CB -0.482 41.671 42.059 0.156 0.000 0.919 292 L HN 0.188 nan 8.230 nan 0.000 0.443 293 S N 0.074 115.838 115.700 0.107 0.000 2.387 293 S HA -0.080 4.393 4.470 0.005 0.000 0.226 293 S C 2.245 176.895 174.600 0.083 0.000 1.026 293 S CA 1.062 59.343 58.200 0.135 0.000 0.972 293 S CB -0.105 63.175 63.200 0.134 0.000 0.814 293 S HN 0.489 nan 8.310 nan 0.000 0.477 294 A N 1.649 124.495 122.820 0.043 0.000 1.933 294 A HA 0.090 4.413 4.320 0.005 0.000 0.218 294 A C 2.321 179.873 177.584 -0.054 0.000 1.175 294 A CA 1.685 53.712 52.037 -0.018 0.000 0.628 294 A CB -1.016 17.980 19.000 -0.006 0.000 0.814 294 A HN 0.501 nan 8.150 nan 0.000 0.444 295 A N -0.264 122.552 122.820 -0.007 0.000 1.877 295 A HA -0.153 4.171 4.320 0.005 0.000 0.216 295 A C 2.251 179.821 177.584 -0.023 0.000 1.186 295 A CA 1.857 53.890 52.037 -0.006 0.000 0.620 295 A CB -0.599 18.420 19.000 0.032 0.000 0.822 295 A HN 0.532 nan 8.150 nan 0.000 0.443 296 M N -1.352 118.263 119.600 0.026 0.000 2.202 296 M HA -0.169 4.315 4.480 0.005 0.000 0.262 296 M C 2.443 178.600 176.300 -0.239 0.000 1.063 296 M CA 1.977 57.341 55.300 0.107 0.000 1.097 296 M CB -0.435 32.350 32.600 0.309 0.000 1.382 296 M HN 0.620 nan 8.290 nan 0.000 0.413 297 M N 0.734 119.883 119.600 -0.752 0.000 2.117 297 M HA -0.195 4.288 4.480 0.005 0.000 0.262 297 M C 1.986 178.032 176.300 -0.423 0.000 1.065 297 M CA 1.686 56.138 55.300 -1.414 0.000 1.114 297 M CB -0.069 31.994 32.600 -0.896 0.000 1.361 297 M HN 0.250 nan 8.290 nan 0.000 0.408 298 L N -0.094 121.043 121.223 -0.144 0.000 2.012 298 L HA -0.256 4.087 4.340 0.005 0.000 0.210 298 L C 2.500 179.368 176.870 -0.003 0.000 1.073 298 L CA 1.996 56.856 54.840 0.034 0.000 0.748 298 L CB -0.910 41.141 42.059 -0.014 0.000 0.891 298 L HN 0.460 nan 8.230 nan 0.000 0.431 299 E N -0.718 119.427 120.200 -0.092 0.000 2.015 299 E HA -0.216 4.137 4.350 0.005 0.000 0.191 299 E C 2.236 178.712 176.600 -0.207 0.000 0.991 299 E CA 1.171 57.469 56.400 -0.169 0.000 0.802 299 E CB 0.032 29.568 29.700 -0.274 0.000 0.759 299 E HN 0.516 nan 8.360 nan 0.000 0.447 300 H N -0.939 118.105 119.070 -0.043 0.000 2.415 300 H HA 0.101 4.660 4.556 0.005 0.000 0.297 300 H C 1.812 177.121 175.328 -0.031 0.000 1.048 300 H CA 1.206 57.269 56.048 0.024 0.000 1.365 300 H CB 0.232 30.107 29.762 0.188 0.000 1.421 300 H HN 0.309 nan 8.280 nan 0.000 0.533 301 A N 0.157 122.929 122.820 -0.080 0.000 1.984 301 A HA 0.048 4.371 4.320 0.005 0.000 0.214 301 A C 1.351 178.546 177.584 -0.648 0.000 1.173 301 A CA 0.528 52.335 52.037 -0.383 0.000 0.673 301 A CB -0.207 18.423 19.000 -0.616 0.000 0.830 301 A HN 0.179 nan 8.150 nan 0.000 0.453 302 F N -1.166 118.766 119.950 -0.031 0.000 2.706 302 F HA 0.387 4.917 4.527 0.004 0.000 0.308 302 F C 1.694 177.476 175.800 -0.030 0.000 1.095 302 F CA 0.161 58.144 58.000 -0.028 0.000 1.244 302 F CB 0.296 39.269 39.000 -0.044 0.000 1.063 302 F HN 0.292 nan 8.300 nan 0.000 0.582 303 G N 1.425 110.262 108.800 0.061 0.000 2.160 303 G HA2 -0.305 3.658 3.960 0.005 0.000 0.251 303 G HA3 -0.305 3.658 3.960 0.005 0.000 0.251 303 G C 0.106 175.017 174.900 0.019 0.000 1.008 303 G CA 0.016 45.128 45.100 0.019 0.000 0.724 303 G HN 0.338 nan 8.290 nan 0.000 0.514 304 L N 1.058 122.298 121.223 0.029 0.000 2.657 304 L HA 0.279 4.622 4.340 0.005 0.000 0.239 304 L C 2.043 178.901 176.870 -0.021 0.000 1.215 304 L CA -0.845 54.001 54.840 0.010 0.000 1.161 304 L CB 0.739 42.810 42.059 0.020 0.000 1.436 304 L HN 0.040 nan 8.230 nan 0.000 0.414 305 V N 0.435 120.328 119.914 -0.035 0.000 2.282 305 V HA -0.274 3.849 4.120 0.005 0.000 0.249 305 V C 2.611 178.688 176.094 -0.029 0.000 1.057 305 V CA 2.183 64.454 62.300 -0.048 0.000 1.032 305 V CB -0.429 31.367 31.823 -0.046 0.000 0.645 305 V HN 0.854 nan 8.190 nan 0.000 0.447 306 E N 0.728 120.916 120.200 -0.020 0.000 2.058 306 E HA -0.246 4.107 4.350 0.005 0.000 0.194 306 E C 2.097 178.686 176.600 -0.018 0.000 0.997 306 E CA 1.488 57.878 56.400 -0.016 0.000 0.801 306 E CB -1.036 28.657 29.700 -0.012 0.000 0.746 306 E HN 0.412 nan 8.360 nan 0.000 0.450 307 L N 1.497 122.708 121.223 -0.020 0.000 2.042 307 L HA -0.080 4.263 4.340 0.005 0.000 0.210 307 L C 2.734 179.590 176.870 -0.023 0.000 1.076 307 L CA 2.104 56.930 54.840 -0.023 0.000 0.749 307 L CB -1.334 40.710 42.059 -0.025 0.000 0.893 307 L HN 0.276 nan 8.230 nan 0.000 0.432 308 A N -0.777 122.029 122.820 -0.023 0.000 1.908 308 A HA -0.251 4.072 4.320 0.005 0.000 0.218 308 A C 2.464 180.042 177.584 -0.010 0.000 1.181 308 A CA 1.872 53.899 52.037 -0.018 0.000 0.627 308 A CB -0.497 18.487 19.000 -0.027 0.000 0.818 308 A HN 0.399 nan 8.150 nan 0.000 0.445 309 R N -0.413 120.079 120.500 -0.013 0.000 2.092 309 R HA -0.083 4.260 4.340 0.005 0.000 0.231 309 R C 2.198 178.479 176.300 -0.031 0.000 1.119 309 R CA 1.508 57.600 56.100 -0.013 0.000 0.970 309 R CB -0.245 30.049 30.300 -0.009 0.000 0.864 309 R HN 0.536 nan 8.270 nan 0.000 0.440 310 K N 0.199 120.582 120.400 -0.029 0.000 2.032 310 K HA -0.118 4.205 4.320 0.005 0.000 0.209 310 K C 2.071 178.645 176.600 -0.044 0.000 1.048 310 K CA 1.511 57.777 56.287 -0.035 0.000 0.927 310 K CB -0.181 32.304 32.500 -0.026 0.000 0.712 310 K HN -0.012 nan 8.250 nan 0.000 0.441 311 V N 1.673 121.566 119.914 -0.035 0.000 2.295 311 V HA -0.273 3.850 4.120 0.005 0.000 0.246 311 V C 2.365 178.427 176.094 -0.053 0.000 1.049 311 V CA 2.026 64.306 62.300 -0.033 0.000 1.024 311 V CB -0.478 31.337 31.823 -0.015 0.000 0.648 311 V HN 0.413 nan 8.190 nan 0.000 0.447 312 E N 0.069 120.238 120.200 -0.051 0.000 2.085 312 E HA -0.323 4.030 4.350 0.005 0.000 0.194 312 E C 1.999 178.450 176.600 -0.249 0.000 0.994 312 E CA 1.757 58.099 56.400 -0.097 0.000 0.801 312 E CB -0.193 29.494 29.700 -0.021 0.000 0.743 312 E HN 0.639 nan 8.360 nan 0.000 0.453 313 D N -0.139 120.148 120.400 -0.187 0.000 2.117 313 D HA -0.111 4.533 4.640 0.005 0.000 0.197 313 D C 1.831 177.992 176.300 -0.232 0.000 0.987 313 D CA 1.570 55.440 54.000 -0.217 0.000 0.829 313 D CB -0.250 40.475 40.800 -0.125 0.000 0.961 313 D HN 0.274 nan 8.370 nan 0.000 0.460 314 A N 0.037 122.762 122.820 -0.158 0.000 1.902 314 A HA -0.117 4.206 4.320 0.005 0.000 0.217 314 A C 2.623 180.086 177.584 -0.201 0.000 1.181 314 A CA 1.653 53.608 52.037 -0.136 0.000 0.623 314 A CB -0.877 18.093 19.000 -0.051 0.000 0.818 314 A HN 0.207 nan 8.150 nan 0.000 0.443 315 V N -0.189 119.625 119.914 -0.167 0.000 2.343 315 V HA -0.247 3.877 4.120 0.005 0.000 0.247 315 V C 3.069 179.079 176.094 -0.140 0.000 1.051 315 V CA 1.937 64.174 62.300 -0.104 0.000 1.036 315 V CB -1.141 30.688 31.823 0.010 0.000 0.654 315 V HN 0.626 nan 8.190 nan 0.000 0.451 316 A N -0.340 122.261 122.820 -0.365 0.000 1.908 316 A HA -0.260 4.063 4.320 0.005 0.000 0.218 316 A C 2.274 179.710 177.584 -0.245 0.000 1.181 316 A CA 2.063 53.833 52.037 -0.445 0.000 0.627 316 A CB -0.418 18.076 19.000 -0.843 0.000 0.818 316 A HN 0.569 nan 8.150 nan 0.000 0.445 317 K N -0.443 119.754 120.400 -0.338 0.000 2.097 317 K HA 0.026 4.349 4.320 0.005 0.000 0.205 317 K C 2.306 178.701 176.600 -0.342 0.000 1.050 317 K CA 0.969 56.993 56.287 -0.437 0.000 0.938 317 K CB -0.289 31.686 32.500 -0.875 0.000 0.718 317 K HN 0.431 nan 8.250 nan 0.000 0.442 318 A N 1.524 124.167 122.820 -0.296 0.000 1.933 318 A HA -0.115 4.208 4.320 0.005 0.000 0.218 318 A C 2.111 179.750 177.584 0.092 0.000 1.175 318 A CA 1.179 53.087 52.037 -0.215 0.000 0.628 318 A CB -0.605 18.031 19.000 -0.607 0.000 0.814 318 A HN 0.145 nan 8.150 nan 0.000 0.444 319 L N -1.165 120.188 121.223 0.217 0.000 2.083 319 L HA -0.156 4.188 4.340 0.005 0.000 0.209 319 L C 2.519 179.485 176.870 0.159 0.000 1.083 319 L CA 1.073 56.094 54.840 0.301 0.000 0.752 319 L CB -0.418 41.795 42.059 0.258 0.000 0.899 319 L HN 0.467 nan 8.230 nan 0.000 0.433 320 L N -0.291 120.976 121.223 0.073 0.000 2.131 320 L HA -0.141 4.202 4.340 0.005 0.000 0.206 320 L C 2.349 179.249 176.870 0.050 0.000 1.087 320 L CA 1.628 56.497 54.840 0.048 0.000 0.767 320 L CB -0.358 41.703 42.059 0.004 0.000 0.917 320 L HN 0.267 nan 8.230 nan 0.000 0.441 321 E N -0.703 119.524 120.200 0.045 0.000 2.024 321 E HA -0.087 4.266 4.350 0.005 0.000 0.190 321 E C 0.165 176.817 176.600 0.086 0.000 0.974 321 E CA 1.184 57.621 56.400 0.063 0.000 0.810 321 E CB 0.053 29.803 29.700 0.084 0.000 0.775 321 E HN 0.430 nan 8.360 nan 0.000 0.453 322 T N 0.925 115.553 114.554 0.123 0.000 3.241 322 T HA 0.422 4.775 4.350 0.005 0.000 0.387 322 T C -2.700 172.164 174.700 0.273 0.000 1.451 322 T CA -2.066 60.129 62.100 0.158 0.000 1.363 322 T CB 1.342 70.293 68.868 0.138 0.000 1.074 322 T HN -0.030 nan 8.240 nan 0.000 0.598 323 P HA 0.334 nan 4.420 nan 0.000 0.272 323 P C -2.659 174.675 177.300 0.056 0.000 1.223 323 P CA -1.307 61.879 63.100 0.144 0.000 0.784 323 P CB 0.136 31.881 31.700 0.074 0.000 0.923 324 P HA 0.167 nan 4.420 nan 0.000 0.275 324 P C -1.895 175.363 177.300 -0.070 0.000 1.270 324 P CA -1.358 61.660 63.100 -0.137 0.000 0.791 324 P CB -0.902 30.607 31.700 -0.318 0.000 1.089 325 P HA -0.147 nan 4.420 nan 0.000 0.218 325 P C 0.885 178.160 177.300 -0.042 0.000 1.149 325 P CA 1.444 64.523 63.100 -0.035 0.000 0.817 325 P CB -0.377 31.305 31.700 -0.029 0.000 0.785 326 D N -0.482 119.880 120.400 -0.064 0.000 2.384 326 D HA -0.124 4.519 4.640 0.005 0.000 0.222 326 D C 0.939 177.213 176.300 -0.043 0.000 0.976 326 D CA 0.859 54.826 54.000 -0.055 0.000 0.915 326 D CB -0.698 40.060 40.800 -0.070 0.000 0.896 326 D HN 0.254 nan 8.370 nan 0.000 0.523 327 L N -0.490 120.708 121.223 -0.042 0.000 3.141 327 L HA 0.392 4.736 4.340 0.005 0.000 0.267 327 L C 1.221 178.088 176.870 -0.005 0.000 1.281 327 L CA -0.089 54.739 54.840 -0.020 0.000 1.037 327 L CB 0.603 42.652 42.059 -0.016 0.000 1.407 327 L HN 0.134 nan 8.230 nan 0.000 0.566 328 G N -0.032 108.764 108.800 -0.007 0.000 2.153 328 G HA2 -0.237 3.726 3.960 0.005 0.000 0.252 328 G HA3 -0.237 3.726 3.960 0.005 0.000 0.252 328 G C 0.450 175.355 174.900 0.009 0.000 0.994 328 G CA 0.113 45.214 45.100 0.002 0.000 0.698 328 G HN 0.560 nan 8.290 nan 0.000 0.521 329 G N -1.225 107.580 108.800 0.008 0.000 2.601 329 G HA2 0.695 4.658 3.960 0.005 0.000 0.317 329 G HA3 0.695 4.658 3.960 0.005 0.000 0.317 329 G C 0.827 175.738 174.900 0.020 0.000 1.246 329 G CA 0.693 45.807 45.100 0.023 0.000 1.012 329 G HN 1.191 nan 8.290 nan 0.000 0.494 330 S N -1.506 114.214 115.700 0.033 0.000 2.593 330 S HA 0.485 4.958 4.470 0.005 0.000 0.236 330 S C 0.824 175.450 174.600 0.044 0.000 0.991 330 S CA 0.316 58.534 58.200 0.030 0.000 0.963 330 S CB 0.517 63.733 63.200 0.028 0.000 0.865 330 S HN 1.020 nan 8.310 nan 0.000 0.488 331 A N 1.755 124.616 122.820 0.067 0.000 2.396 331 A HA 0.660 4.983 4.320 0.005 0.000 0.279 331 A C 0.929 178.566 177.584 0.088 0.000 1.165 331 A CA -0.118 51.983 52.037 0.107 0.000 0.824 331 A CB -0.422 18.703 19.000 0.208 0.000 1.100 331 A HN 0.532 nan 8.150 nan 0.000 0.516 332 G N 1.654 110.501 108.800 0.078 0.000 2.667 332 G HA2 0.334 4.298 3.960 0.005 0.000 0.250 332 G HA3 0.334 4.298 3.960 0.005 0.000 0.250 332 G C 0.957 175.915 174.900 0.097 0.000 1.212 332 G CA 0.395 45.532 45.100 0.061 0.000 0.874 332 G HN 0.649 nan 8.290 nan 0.000 0.561 333 T N 0.088 114.684 114.554 0.070 0.000 2.699 333 T HA -0.145 4.208 4.350 0.005 0.000 0.268 333 T C 2.088 176.869 174.700 0.134 0.000 1.036 333 T CA 1.962 64.120 62.100 0.097 0.000 1.147 333 T CB -0.186 68.718 68.868 0.059 0.000 0.862 333 T HN 0.663 nan 8.240 nan 0.000 0.446 334 E N 0.777 121.033 120.200 0.093 0.000 2.051 334 E HA -0.064 4.289 4.350 0.005 0.000 0.192 334 E C 2.592 179.241 176.600 0.081 0.000 0.991 334 E CA 1.022 57.468 56.400 0.076 0.000 0.799 334 E CB -0.220 29.511 29.700 0.052 0.000 0.748 334 E HN 0.486 nan 8.360 nan 0.000 0.449 335 A N 0.688 123.562 122.820 0.090 0.000 1.930 335 A HA -0.171 4.152 4.320 0.005 0.000 0.217 335 A C 1.948 179.596 177.584 0.105 0.000 1.175 335 A CA 0.929 53.014 52.037 0.080 0.000 0.627 335 A CB -0.658 18.389 19.000 0.077 0.000 0.815 335 A HN 0.327 nan 8.150 nan 0.000 0.443 336 F N 1.446 121.411 119.950 0.024 0.000 2.134 336 F HA -0.138 4.392 4.527 0.005 0.000 0.299 336 F C 2.429 178.248 175.800 0.032 0.000 1.097 336 F CA 2.189 60.207 58.000 0.029 0.000 1.264 336 F CB -0.495 38.522 39.000 0.028 0.000 1.001 336 F HN 0.208 nan 8.300 nan 0.000 0.479 337 T N 0.330 114.940 114.554 0.093 0.000 2.821 337 T HA -0.124 4.229 4.350 0.005 0.000 0.267 337 T C 2.223 176.885 174.700 -0.064 0.000 1.046 337 T CA 1.198 63.304 62.100 0.010 0.000 1.139 337 T CB -0.733 68.181 68.868 0.077 0.000 0.871 337 T HN 0.349 nan 8.240 nan 0.000 0.454 338 A N 1.468 124.264 122.820 -0.041 0.000 1.902 338 A HA -0.111 4.212 4.320 0.005 0.000 0.217 338 A C 2.552 180.081 177.584 -0.092 0.000 1.181 338 A CA 1.971 53.978 52.037 -0.050 0.000 0.623 338 A CB -1.254 17.732 19.000 -0.025 0.000 0.818 338 A HN 0.463 nan 8.150 nan 0.000 0.443 339 T N -0.086 114.389 114.554 -0.132 0.000 2.684 339 T HA -0.148 4.205 4.350 0.005 0.000 0.267 339 T C 1.885 176.514 174.700 -0.118 0.000 1.036 339 T CA 1.699 63.716 62.100 -0.138 0.000 1.148 339 T CB -0.558 68.200 68.868 -0.183 0.000 0.863 339 T HN 0.165 nan 8.240 nan 0.000 0.436 340 V N 1.629 121.390 119.914 -0.256 0.000 2.332 340 V HA -0.161 3.962 4.120 0.005 0.000 0.248 340 V C 2.526 178.576 176.094 -0.074 0.000 1.055 340 V CA 1.517 63.709 62.300 -0.180 0.000 1.038 340 V CB -0.776 30.916 31.823 -0.219 0.000 0.651 340 V HN 0.442 nan 8.190 nan 0.000 0.450 341 L N -0.647 120.528 121.223 -0.081 0.000 2.042 341 L HA -0.202 4.141 4.340 0.005 0.000 0.210 341 L C 2.848 179.675 176.870 -0.072 0.000 1.076 341 L CA 1.759 56.563 54.840 -0.060 0.000 0.749 341 L CB -0.589 41.440 42.059 -0.051 0.000 0.893 341 L HN 0.271 nan 8.230 nan 0.000 0.432 342 R N -1.184 119.248 120.500 -0.113 0.000 2.081 342 R HA -0.150 4.193 4.340 0.005 0.000 0.235 342 R C 2.291 178.458 176.300 -0.221 0.000 1.131 342 R CA 1.111 57.103 56.100 -0.181 0.000 0.960 342 R CB -0.467 29.680 30.300 -0.255 0.000 0.856 342 R HN 0.496 nan 8.270 nan 0.000 0.436 343 H N 0.738 119.756 119.070 -0.086 0.000 2.357 343 H HA -0.057 4.503 4.556 0.005 0.000 0.301 343 H C 2.280 177.566 175.328 -0.070 0.000 1.082 343 H CA 1.121 57.120 56.048 -0.081 0.000 1.342 343 H CB -0.119 29.583 29.762 -0.100 0.000 1.389 343 H HN 0.167 nan 8.280 nan 0.000 0.511 344 L N 0.736 121.975 121.223 0.027 0.000 2.189 344 L HA -0.113 4.230 4.340 0.005 0.000 0.214 344 L C 1.401 178.260 176.870 -0.019 0.000 1.097 344 L CA 0.457 55.293 54.840 -0.006 0.000 0.764 344 L CB -0.371 41.676 42.059 -0.020 0.000 0.900 344 L HN 0.110 nan 8.230 nan 0.000 0.436 345 A N 0.379 123.177 122.820 -0.036 0.000 2.906 345 A HA 0.541 4.864 4.320 0.005 0.000 0.289 345 A C 0.303 177.866 177.584 -0.036 0.000 1.675 345 A CA 0.720 52.732 52.037 -0.042 0.000 1.372 345 A CB -0.674 18.291 19.000 -0.058 0.000 1.091 345 A HN 0.362 nan 8.150 nan 0.000 0.579 346 A N 0.000 122.807 122.820 -0.021 0.000 2.254 346 A HA 0.000 4.323 4.320 0.005 0.000 0.244 346 A CA 0.000 nan 52.037 nan 0.000 0.836 346 A CB 0.000 19.003 19.000 0.005 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486