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 1w85_1_A DATA FIRST_RESID 4 DATA SEQUENCE TFQFPFAEQL EKVAEQFPTF QILNEEGEVV NEEAMPELSD EQLKELMRRM DATA SEQUENCE VYTRILDQRS ISLNRQGRLG FYAPTAGQEA SQIASHFALE KEDFILPGYR DATA SEQUENCE DVPQIIWHGL PLYQAFLFSR GHFHGNQIPE GVNVLPPQII IGAQYIQAAG DATA SEQUENCE VALGLKMRGK KAVAITYTGD GGTSQGDFYE GINFAGAFKA PAIFVVQNNR DATA SEQUENCE FAISTPVEKQ TVAKTLAQKA VAAGIPGIQV DGMDPLAVYA AVKAARERAI DATA SEQUENCE NGEGPTLIET LCFRYGPHTM SGDXXXXXXS KELENEWAKK DPLVRFRKFL DATA SEQUENCE EAKGLWSEEE ENNVIEQAKE EIKEAIKKAD ETPKQKVTDL ISIMFEELPF DATA SEQUENCE NLKEQYEIYK EKESK 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.747 174.700 0.079 0.000 1.109 4 T CA 0.000 62.144 62.100 0.073 0.000 1.349 4 T CB 0.000 68.912 68.868 0.073 0.000 0.612 5 F N 2.750 122.682 119.950 -0.030 0.000 2.538 5 F HA 0.513 5.151 4.527 0.184 0.000 0.371 5 F C 0.176 175.921 175.800 -0.091 0.000 1.087 5 F CA 0.142 58.088 58.000 -0.091 0.000 1.250 5 F CB 0.694 39.613 39.000 -0.135 0.000 1.110 5 F HN 0.547 nan 8.300 nan 0.000 0.570 6 Q N 6.774 126.009 119.800 -0.942 0.000 2.325 6 Q HA 0.267 4.717 4.340 0.183 0.000 0.262 6 Q C -0.972 174.341 176.000 -1.145 0.000 0.968 6 Q CA -0.561 54.797 55.803 -0.742 0.000 0.877 6 Q CB 1.343 29.836 28.738 -0.408 0.000 1.253 6 Q HN 0.588 nan 8.270 nan 0.000 0.448 7 F N 3.880 123.296 119.950 -0.890 0.000 2.459 7 F HA 0.187 4.823 4.527 0.182 0.000 0.346 7 F C -1.168 174.128 175.800 -0.840 0.000 1.128 7 F CA -1.552 55.913 58.000 -0.892 0.000 1.268 7 F CB 0.445 38.749 39.000 -1.160 0.000 1.161 7 F HN 0.316 nan 8.300 nan 0.000 0.583 8 P HA 0.092 nan 4.420 nan 0.000 0.220 8 P C 0.366 177.660 177.300 -0.010 0.000 1.806 8 P CA 0.131 63.125 63.100 -0.176 0.000 0.976 8 P CB -0.391 31.257 31.700 -0.087 0.000 1.952 9 F N 1.268 121.251 119.950 0.056 0.000 2.206 9 F HA -0.025 4.611 4.527 0.182 0.000 0.298 9 F C 2.561 178.376 175.800 0.025 0.000 1.090 9 F CA 0.779 58.804 58.000 0.042 0.000 1.323 9 F CB -1.632 37.385 39.000 0.029 0.000 1.028 9 F HN 0.172 nan 8.300 nan 0.000 0.492 10 A N -0.099 122.836 122.820 0.192 0.000 1.883 10 A HA -0.268 4.162 4.320 0.183 0.000 0.217 10 A C 2.230 179.867 177.584 0.088 0.000 1.186 10 A CA 1.983 54.085 52.037 0.110 0.000 0.624 10 A CB -1.012 18.028 19.000 0.066 0.000 0.822 10 A HN 0.418 nan 8.150 nan 0.000 0.444 11 E N -0.650 119.594 120.200 0.073 0.000 2.058 11 E HA -0.290 4.170 4.350 0.183 0.000 0.194 11 E C 2.238 178.889 176.600 0.084 0.000 0.997 11 E CA 1.482 57.919 56.400 0.061 0.000 0.801 11 E CB -0.201 29.522 29.700 0.038 0.000 0.746 11 E HN 0.750 nan 8.360 nan 0.000 0.450 12 Q N 0.286 120.159 119.800 0.122 0.000 2.045 12 Q HA -0.219 4.231 4.340 0.183 0.000 0.206 12 Q C 2.381 178.446 176.000 0.109 0.000 0.991 12 Q CA 1.854 57.737 55.803 0.134 0.000 0.851 12 Q CB -0.151 28.710 28.738 0.205 0.000 0.911 12 Q HN 0.391 nan 8.270 nan 0.000 0.418 13 L N 0.335 121.619 121.223 0.103 0.000 2.012 13 L HA -0.213 4.238 4.340 0.183 0.000 0.210 13 L C 2.574 179.490 176.870 0.077 0.000 1.073 13 L CA 1.555 56.440 54.840 0.075 0.000 0.748 13 L CB -0.588 41.506 42.059 0.058 0.000 0.891 13 L HN 0.314 nan 8.230 nan 0.000 0.431 14 E N 0.418 120.662 120.200 0.072 0.000 2.072 14 E HA -0.175 4.285 4.350 0.183 0.000 0.191 14 E C 2.136 178.778 176.600 0.070 0.000 0.985 14 E CA 1.218 57.657 56.400 0.065 0.000 0.801 14 E CB 0.116 29.848 29.700 0.052 0.000 0.750 14 E HN 0.105 nan 8.360 nan 0.000 0.452 15 K N 0.064 120.506 120.400 0.070 0.000 2.097 15 K HA -0.056 4.374 4.320 0.183 0.000 0.205 15 K C 2.225 178.873 176.600 0.080 0.000 1.050 15 K CA 1.325 57.650 56.287 0.063 0.000 0.938 15 K CB -0.880 31.655 32.500 0.058 0.000 0.718 15 K HN 0.325 nan 8.250 nan 0.000 0.442 16 V N -0.931 119.051 119.914 0.112 0.000 2.427 16 V HA -0.084 4.146 4.120 0.183 0.000 0.248 16 V C 2.344 178.595 176.094 0.261 0.000 1.051 16 V CA 1.669 64.076 62.300 0.178 0.000 1.048 16 V CB -1.254 30.681 31.823 0.186 0.000 0.666 16 V HN 0.122 nan 8.190 nan 0.000 0.456 17 A N 0.451 123.388 122.820 0.195 0.000 1.883 17 A HA -0.265 4.165 4.320 0.183 0.000 0.217 17 A C 2.157 179.849 177.584 0.179 0.000 1.186 17 A CA 2.142 54.301 52.037 0.204 0.000 0.624 17 A CB -0.831 18.241 19.000 0.121 0.000 0.822 17 A HN 0.658 nan 8.150 nan 0.000 0.444 18 E N -0.670 119.590 120.200 0.101 0.000 2.219 18 E HA -0.205 4.255 4.350 0.183 0.000 0.198 18 E C 1.783 178.379 176.600 -0.007 0.000 0.998 18 E CA 1.079 57.508 56.400 0.049 0.000 0.818 18 E CB -0.042 29.676 29.700 0.029 0.000 0.741 18 E HN 0.509 nan 8.360 nan 0.000 0.477 19 Q N -0.933 118.827 119.800 -0.068 0.000 2.451 19 Q HA 0.006 4.456 4.340 0.183 0.000 0.206 19 Q C -0.151 175.453 176.000 -0.660 0.000 0.947 19 Q CA 0.628 56.210 55.803 -0.368 0.000 0.937 19 Q CB 0.358 28.790 28.738 -0.509 0.000 1.025 19 Q HN 0.233 nan 8.270 nan 0.000 0.511 20 F N 1.498 121.473 119.950 0.042 0.000 2.542 20 F HA 0.310 4.899 4.527 0.103 0.000 0.323 20 F C -1.973 173.864 175.800 0.062 0.000 1.411 20 F CA -2.232 55.799 58.000 0.051 0.000 1.124 20 F CB 0.942 39.972 39.000 0.051 0.000 1.331 20 F HN -0.138 nan 8.300 nan 0.000 0.560 21 P HA 0.151 nan 4.420 nan 0.000 0.277 21 P C -0.139 177.262 177.300 0.169 0.000 1.240 21 P CA -0.220 62.962 63.100 0.136 0.000 0.798 21 P CB 1.111 32.866 31.700 0.092 0.000 0.979 22 T N 2.897 117.543 114.554 0.153 0.000 2.784 22 T HA 0.094 4.554 4.350 0.183 0.000 0.291 22 T C 0.054 174.872 174.700 0.196 0.000 0.942 22 T CA 0.257 62.457 62.100 0.167 0.000 1.161 22 T CB -0.655 68.284 68.868 0.119 0.000 0.885 22 T HN 0.210 nan 8.240 nan 0.000 0.534 23 F N 4.156 124.147 119.950 0.069 0.000 2.467 23 F HA 0.341 4.938 4.527 0.117 0.000 0.362 23 F C 0.361 176.190 175.800 0.049 0.000 1.090 23 F CA -0.494 57.538 58.000 0.053 0.000 1.202 23 F CB 0.426 39.459 39.000 0.055 0.000 1.113 23 F HN 0.474 nan 8.300 nan 0.000 0.541 24 Q N 6.184 125.667 119.800 -0.529 0.000 2.315 24 Q HA 0.421 4.871 4.340 0.183 0.000 0.273 24 Q C -0.685 174.988 176.000 -0.544 0.000 1.053 24 Q CA -0.500 55.038 55.803 -0.442 0.000 0.817 24 Q CB 1.917 30.548 28.738 -0.179 0.000 1.326 24 Q HN 0.884 nan 8.270 nan 0.000 0.423 25 I N 2.228 122.534 120.570 -0.439 0.000 3.971 25 I HA 0.182 4.462 4.170 0.183 0.000 0.303 25 I C -0.085 175.913 176.117 -0.197 0.000 1.233 25 I CA 0.164 61.278 61.300 -0.312 0.000 1.346 25 I CB 0.828 38.661 38.000 -0.278 0.000 1.273 25 I HN 0.384 nan 8.210 nan 0.000 0.448 26 L N 2.747 123.860 121.223 -0.182 0.000 2.325 26 L HA 0.339 4.789 4.340 0.183 0.000 0.281 26 L C -0.636 176.184 176.870 -0.083 0.000 1.004 26 L CA -0.771 53.988 54.840 -0.135 0.000 0.823 26 L CB 1.333 43.294 42.059 -0.163 0.000 1.236 26 L HN 0.254 nan 8.230 nan 0.000 0.415 27 N N 1.738 120.405 118.700 -0.055 0.000 2.364 27 N HA 0.057 4.907 4.740 0.183 0.000 0.264 27 N C 0.417 175.917 175.510 -0.017 0.000 1.263 27 N CA -0.463 52.564 53.050 -0.038 0.000 0.959 27 N CB 0.472 38.939 38.487 -0.033 0.000 1.204 27 N HN 0.495 nan 8.380 nan 0.000 0.550 28 E N -1.035 119.154 120.200 -0.019 0.000 2.409 28 E HA -0.084 4.376 4.350 0.183 0.000 0.198 28 E C 0.211 176.815 176.600 0.008 0.000 1.024 28 E CA 0.730 57.125 56.400 -0.007 0.000 0.861 28 E CB 0.044 29.727 29.700 -0.028 0.000 0.788 28 E HN 0.560 nan 8.360 nan 0.000 0.521 29 E N -0.421 119.783 120.200 0.008 0.000 2.476 29 E HA 0.065 4.525 4.350 0.183 0.000 0.196 29 E C 0.955 177.576 176.600 0.036 0.000 1.029 29 E CA 0.334 56.745 56.400 0.018 0.000 0.896 29 E CB 1.020 30.726 29.700 0.010 0.000 1.012 29 E HN 0.337 nan 8.360 nan 0.000 0.475 30 G N 2.366 111.192 108.800 0.042 0.000 2.155 30 G HA2 -0.307 3.763 3.960 0.183 0.000 0.257 30 G HA3 -0.307 3.763 3.960 0.183 0.000 0.257 30 G C -0.046 174.918 174.900 0.107 0.000 0.983 30 G CA 0.367 45.515 45.100 0.080 0.000 0.676 30 G HN 0.313 nan 8.290 nan 0.000 0.528 31 E N -0.134 120.100 120.200 0.057 0.000 2.313 31 E HA 0.427 4.887 4.350 0.183 0.000 0.276 31 E C 0.505 177.124 176.600 0.032 0.000 1.031 31 E CA -0.762 55.674 56.400 0.059 0.000 0.857 31 E CB 1.887 31.604 29.700 0.029 0.000 1.040 31 E HN 0.099 nan 8.360 nan 0.000 0.408 32 V N 3.774 123.723 119.914 0.058 0.000 2.479 32 V HA -0.047 4.183 4.120 0.183 0.000 0.281 32 V C 1.078 177.171 176.094 -0.003 0.000 1.031 32 V CA 0.219 62.529 62.300 0.016 0.000 1.038 32 V CB 0.623 32.488 31.823 0.069 0.000 0.981 32 V HN 0.671 nan 8.190 nan 0.000 0.478 33 V N 0.894 120.786 119.914 -0.036 0.000 3.477 33 V HA 0.452 4.682 4.120 0.183 0.000 0.297 33 V C 0.621 176.694 176.094 -0.034 0.000 1.433 33 V CA 0.169 62.450 62.300 -0.032 0.000 1.052 33 V CB 0.168 31.965 31.823 -0.043 0.000 0.895 33 V HN 0.739 nan 8.190 nan 0.000 0.438 34 N N 0.959 119.632 118.700 -0.045 0.000 2.726 34 N HA 0.345 5.195 4.740 0.183 0.000 0.253 34 N C 0.941 176.456 175.510 0.009 0.000 1.530 34 N CA 0.757 53.792 53.050 -0.024 0.000 0.772 34 N CB 1.650 40.092 38.487 -0.075 0.000 1.220 34 N HN 0.431 nan 8.380 nan 0.000 0.508 35 E N 0.611 120.827 120.200 0.027 0.000 2.110 35 E HA -0.198 4.262 4.350 0.183 0.000 0.193 35 E C 1.609 178.245 176.600 0.060 0.000 0.988 35 E CA 1.979 58.406 56.400 0.044 0.000 0.804 35 E CB -1.028 28.698 29.700 0.043 0.000 0.745 35 E HN 0.738 nan 8.360 nan 0.000 0.458 36 E N 0.061 120.299 120.200 0.063 0.000 2.085 36 E HA 0.170 4.630 4.350 0.183 0.000 0.194 36 E C 2.316 178.976 176.600 0.102 0.000 0.994 36 E CA 1.836 58.281 56.400 0.074 0.000 0.801 36 E CB -0.695 29.048 29.700 0.071 0.000 0.743 36 E HN 1.002 nan 8.360 nan 0.000 0.453 37 A N -0.770 122.133 122.820 0.138 0.000 2.275 37 A HA 0.488 4.918 4.320 0.183 0.000 0.212 37 A C 1.384 179.084 177.584 0.193 0.000 1.201 37 A CA 0.564 52.730 52.037 0.215 0.000 0.843 37 A CB -0.321 18.928 19.000 0.416 0.000 0.873 37 A HN 0.486 nan 8.150 nan 0.000 0.492 38 M N 2.568 122.243 119.600 0.124 0.000 2.336 38 M HA 0.124 4.714 4.480 0.183 0.000 0.371 38 M C -2.213 174.173 176.300 0.142 0.000 1.542 38 M CA -1.887 53.478 55.300 0.110 0.000 0.959 38 M CB -0.140 32.514 32.600 0.090 0.000 2.033 38 M HN 0.077 nan 8.290 nan 0.000 0.472 39 P HA 0.270 nan 4.420 nan 0.000 0.278 39 P C -1.155 176.237 177.300 0.153 0.000 1.238 39 P CA -0.103 63.127 63.100 0.217 0.000 0.794 39 P CB 0.233 32.156 31.700 0.373 0.000 0.955 40 E N 3.503 123.792 120.200 0.148 0.000 1.944 40 E HA 0.347 4.807 4.350 0.183 0.000 0.272 40 E C -0.519 176.138 176.600 0.095 0.000 1.195 40 E CA -0.241 56.224 56.400 0.109 0.000 0.926 40 E CB -0.802 28.954 29.700 0.093 0.000 1.051 40 E HN 0.438 nan 8.360 nan 0.000 0.404 41 L N 2.149 123.417 121.223 0.075 0.000 2.385 41 L HA 0.468 4.918 4.340 0.183 0.000 0.273 41 L C 0.888 177.804 176.870 0.077 0.000 0.990 41 L CA -1.127 53.749 54.840 0.060 0.000 0.821 41 L CB 2.351 44.423 42.059 0.020 0.000 1.279 41 L HN 0.602 nan 8.230 nan 0.000 0.412 42 S N -0.042 115.703 115.700 0.076 0.000 2.580 42 S HA 0.023 4.603 4.470 0.183 0.000 0.266 42 S C 0.588 175.234 174.600 0.076 0.000 1.354 42 S CA -0.394 57.847 58.200 0.069 0.000 1.008 42 S CB 0.786 64.024 63.200 0.064 0.000 0.898 42 S HN 0.635 nan 8.310 nan 0.000 0.555 43 D N 0.753 121.187 120.400 0.057 0.000 2.149 43 D HA -0.086 4.664 4.640 0.183 0.000 0.198 43 D C 1.790 178.137 176.300 0.077 0.000 0.990 43 D CA 1.591 55.621 54.000 0.051 0.000 0.839 43 D CB -0.356 40.461 40.800 0.029 0.000 0.948 43 D HN 0.787 nan 8.370 nan 0.000 0.460 44 E N 0.798 121.047 120.200 0.083 0.000 2.106 44 E HA -0.133 4.327 4.350 0.183 0.000 0.192 44 E C 1.945 178.626 176.600 0.134 0.000 0.984 44 E CA 1.056 57.517 56.400 0.102 0.000 0.806 44 E CB -0.099 29.654 29.700 0.088 0.000 0.750 44 E HN 0.307 nan 8.360 nan 0.000 0.458 45 Q N -0.280 119.615 119.800 0.158 0.000 2.050 45 Q HA -0.115 4.335 4.340 0.183 0.000 0.202 45 Q C 2.356 178.437 176.000 0.134 0.000 0.980 45 Q CA 1.562 57.525 55.803 0.266 0.000 0.840 45 Q CB -0.160 28.745 28.738 0.280 0.000 0.898 45 Q HN 0.328 nan 8.270 nan 0.000 0.424 46 L N 0.512 121.805 121.223 0.118 0.000 2.042 46 L HA -0.240 4.210 4.340 0.183 0.000 0.210 46 L C 2.320 179.266 176.870 0.126 0.000 1.076 46 L CA 1.373 56.303 54.840 0.151 0.000 0.749 46 L CB -0.395 41.765 42.059 0.168 0.000 0.893 46 L HN 0.137 nan 8.230 nan 0.000 0.432 47 K N -0.176 120.294 120.400 0.116 0.000 2.026 47 K HA -0.230 4.200 4.320 0.183 0.000 0.208 47 K C 2.108 178.769 176.600 0.102 0.000 1.048 47 K CA 1.526 57.917 56.287 0.174 0.000 0.929 47 K CB -0.112 32.536 32.500 0.246 0.000 0.713 47 K HN 0.089 nan 8.250 nan 0.000 0.439 48 E N 1.338 121.567 120.200 0.049 0.000 2.077 48 E HA -0.196 4.264 4.350 0.183 0.000 0.193 48 E C 1.803 178.220 176.600 -0.305 0.000 0.989 48 E CA 0.856 57.239 56.400 -0.028 0.000 0.800 48 E CB -0.244 29.515 29.700 0.099 0.000 0.746 48 E HN 0.128 nan 8.360 nan 0.000 0.452 49 L N 0.022 120.898 121.223 -0.578 0.000 1.990 49 L HA -0.168 4.282 4.340 0.183 0.000 0.213 49 L C 2.386 178.945 176.870 -0.519 0.000 1.072 49 L CA 2.542 56.871 54.840 -0.852 0.000 0.755 49 L CB -0.902 40.579 42.059 -0.963 0.000 0.889 49 L HN 0.357 nan 8.230 nan 0.000 0.432 50 M N -0.511 118.908 119.600 -0.301 0.000 2.080 50 M HA -0.208 4.382 4.480 0.183 0.000 0.260 50 M C 2.381 178.535 176.300 -0.243 0.000 1.068 50 M CA 1.765 56.863 55.300 -0.336 0.000 1.109 50 M CB -0.427 31.779 32.600 -0.657 0.000 1.342 50 M HN 0.182 nan 8.290 nan 0.000 0.405 51 R N -0.703 119.754 120.500 -0.072 0.000 2.096 51 R HA -0.175 4.275 4.340 0.183 0.000 0.240 51 R C 2.326 178.668 176.300 0.069 0.000 1.139 51 R CA 2.118 58.312 56.100 0.156 0.000 0.952 51 R CB -0.447 29.981 30.300 0.213 0.000 0.854 51 R HN 0.463 nan 8.270 nan 0.000 0.436 52 R N -0.001 120.377 120.500 -0.203 0.000 2.075 52 R HA -0.037 4.413 4.340 0.183 0.000 0.232 52 R C 2.384 178.633 176.300 -0.085 0.000 1.126 52 R CA 1.482 57.336 56.100 -0.410 0.000 0.963 52 R CB -0.173 29.512 30.300 -1.024 0.000 0.858 52 R HN 0.230 nan 8.270 nan 0.000 0.435 53 M N -0.032 119.483 119.600 -0.142 0.000 2.132 53 M HA -0.138 4.452 4.480 0.183 0.000 0.263 53 M C 2.267 178.621 176.300 0.090 0.000 1.065 53 M CA 1.323 56.594 55.300 -0.048 0.000 1.122 53 M CB -0.169 32.336 32.600 -0.158 0.000 1.365 53 M HN -0.002 nan 8.290 nan 0.000 0.411 54 V N -0.511 119.469 119.914 0.110 0.000 2.295 54 V HA -0.292 3.938 4.120 0.183 0.000 0.246 54 V C 2.177 178.419 176.094 0.246 0.000 1.049 54 V CA 1.939 64.348 62.300 0.182 0.000 1.024 54 V CB -0.879 31.087 31.823 0.239 0.000 0.648 54 V HN 0.381 nan 8.190 nan 0.000 0.447 55 Y N 1.600 122.015 120.300 0.192 0.000 2.114 55 Y HA -0.304 4.356 4.550 0.183 0.000 0.282 55 Y C 2.682 178.725 175.900 0.239 0.000 1.165 55 Y CA 2.396 60.644 58.100 0.248 0.000 1.148 55 Y CB -0.705 37.994 38.460 0.397 0.000 0.972 55 Y HN 0.260 nan 8.280 nan 0.000 0.504 56 T N 0.099 114.983 114.554 0.550 0.000 2.788 56 T HA -0.194 4.266 4.350 0.183 0.000 0.268 56 T C 1.836 176.677 174.700 0.235 0.000 1.044 56 T CA 1.568 63.914 62.100 0.409 0.000 1.139 56 T CB -0.284 68.811 68.868 0.377 0.000 0.867 56 T HN 0.192 nan 8.240 nan 0.000 0.454 57 R N 1.228 121.843 120.500 0.193 0.000 2.081 57 R HA 0.007 4.457 4.340 0.183 0.000 0.235 57 R C 2.124 178.493 176.300 0.115 0.000 1.131 57 R CA 1.300 57.491 56.100 0.152 0.000 0.960 57 R CB -0.785 29.602 30.300 0.145 0.000 0.856 57 R HN 0.248 nan 8.270 nan 0.000 0.436 58 I N 0.887 121.505 120.570 0.080 0.000 2.286 58 I HA -0.197 4.083 4.170 0.183 0.000 0.248 58 I C 2.133 178.247 176.117 -0.006 0.000 1.115 58 I CA 0.874 62.182 61.300 0.013 0.000 1.392 58 I CB -1.206 36.761 38.000 -0.054 0.000 1.065 58 I HN 0.280 nan 8.210 nan 0.000 0.418 59 L N 1.439 122.668 121.223 0.010 0.000 2.042 59 L HA -0.255 4.195 4.340 0.183 0.000 0.210 59 L C 2.108 179.016 176.870 0.063 0.000 1.076 59 L CA 2.193 57.061 54.840 0.046 0.000 0.749 59 L CB -0.869 41.264 42.059 0.123 0.000 0.893 59 L HN 0.221 nan 8.230 nan 0.000 0.432 60 D N -1.388 119.084 120.400 0.120 0.000 2.117 60 D HA -0.227 4.523 4.640 0.183 0.000 0.197 60 D C 2.105 178.443 176.300 0.064 0.000 0.987 60 D CA 1.479 55.578 54.000 0.166 0.000 0.829 60 D CB -0.034 40.897 40.800 0.219 0.000 0.961 60 D HN 0.567 nan 8.370 nan 0.000 0.460 61 Q N -0.744 119.086 119.800 0.050 0.000 2.084 61 Q HA -0.102 4.348 4.340 0.183 0.000 0.202 61 Q C 2.254 178.229 176.000 -0.041 0.000 0.978 61 Q CA 0.899 56.714 55.803 0.019 0.000 0.844 61 Q CB 0.045 28.798 28.738 0.025 0.000 0.898 61 Q HN 0.168 nan 8.270 nan 0.000 0.426 62 R N 0.104 120.569 120.500 -0.060 0.000 2.092 62 R HA 0.020 4.470 4.340 0.183 0.000 0.231 62 R C 2.292 178.475 176.300 -0.196 0.000 1.119 62 R CA 0.944 56.984 56.100 -0.101 0.000 0.970 62 R CB -0.751 29.508 30.300 -0.070 0.000 0.864 62 R HN 0.142 nan 8.270 nan 0.000 0.440 63 S N 1.191 116.729 115.700 -0.269 0.000 2.368 63 S HA -0.029 4.551 4.470 0.183 0.000 0.225 63 S C 2.086 176.369 174.600 -0.529 0.000 1.030 63 S CA 0.878 58.743 58.200 -0.558 0.000 0.999 63 S CB -0.164 62.405 63.200 -1.052 0.000 0.844 63 S HN 0.188 nan 8.310 nan 0.000 0.459 64 I N 0.868 121.246 120.570 -0.320 0.000 2.179 64 I HA -0.190 4.090 4.170 0.183 0.000 0.242 64 I C 2.683 178.731 176.117 -0.115 0.000 1.088 64 I CA 1.174 62.401 61.300 -0.123 0.000 1.357 64 I CB -0.398 37.607 38.000 0.008 0.000 1.051 64 I HN 0.285 nan 8.210 nan 0.000 0.409 65 S N 0.876 116.508 115.700 -0.113 0.000 2.356 65 S HA -0.151 4.429 4.470 0.183 0.000 0.223 65 S C 2.073 176.597 174.600 -0.125 0.000 1.032 65 S CA 1.380 59.522 58.200 -0.096 0.000 1.005 65 S CB -0.325 62.825 63.200 -0.082 0.000 0.867 65 S HN 0.319 nan 8.310 nan 0.000 0.449 66 L N 1.965 123.076 121.223 -0.186 0.000 2.093 66 L HA -0.104 4.346 4.340 0.183 0.000 0.208 66 L C 2.736 179.494 176.870 -0.186 0.000 1.085 66 L CA 1.388 56.099 54.840 -0.215 0.000 0.755 66 L CB -0.721 41.135 42.059 -0.338 0.000 0.904 66 L HN 0.488 nan 8.230 nan 0.000 0.435 67 N N 0.996 119.583 118.700 -0.188 0.000 2.084 67 N HA -0.217 4.633 4.740 0.183 0.000 0.190 67 N C 1.937 177.401 175.510 -0.077 0.000 1.030 67 N CA 1.469 54.446 53.050 -0.121 0.000 0.849 67 N CB 0.018 38.449 38.487 -0.093 0.000 1.012 67 N HN 0.306 nan 8.380 nan 0.000 0.423 68 R N 0.269 120.728 120.500 -0.070 0.000 2.152 68 R HA -0.060 4.390 4.340 0.183 0.000 0.232 68 R C 2.027 178.297 176.300 -0.050 0.000 1.117 68 R CA 1.042 57.113 56.100 -0.048 0.000 0.981 68 R CB -0.158 30.118 30.300 -0.039 0.000 0.870 68 R HN 0.516 nan 8.270 nan 0.000 0.451 69 Q N -0.604 119.157 119.800 -0.066 0.000 2.435 69 Q HA 0.048 4.498 4.340 0.183 0.000 0.207 69 Q C 0.935 176.900 176.000 -0.058 0.000 0.956 69 Q CA 0.615 56.381 55.803 -0.061 0.000 0.917 69 Q CB 0.626 29.320 28.738 -0.074 0.000 0.997 69 Q HN 0.581 nan 8.270 nan 0.000 0.497 70 G N 1.115 109.878 108.800 -0.061 0.000 2.157 70 G HA2 -0.311 3.759 3.960 0.183 0.000 0.248 70 G HA3 -0.311 3.759 3.960 0.183 0.000 0.248 70 G C 0.763 175.625 174.900 -0.063 0.000 0.979 70 G CA 0.295 45.364 45.100 -0.051 0.000 0.650 70 G HN 0.306 nan 8.290 nan 0.000 0.529 71 R N -0.852 119.591 120.500 -0.095 0.000 2.300 71 R HA 0.437 4.887 4.340 0.183 0.000 0.199 71 R C 0.865 177.072 176.300 -0.155 0.000 0.920 71 R CA 0.364 56.393 56.100 -0.118 0.000 1.046 71 R CB 0.249 30.462 30.300 -0.144 0.000 0.984 71 R HN 0.407 nan 8.270 nan 0.000 0.493 72 L N -1.540 119.593 121.223 -0.150 0.000 2.333 72 L HA 0.480 4.930 4.340 0.183 0.000 0.263 72 L C 0.631 177.467 176.870 -0.056 0.000 1.014 72 L CA -0.823 53.937 54.840 -0.133 0.000 0.820 72 L CB 2.043 43.973 42.059 -0.215 0.000 1.352 72 L HN 0.019 nan 8.230 nan 0.000 0.421 73 G N 0.111 108.905 108.800 -0.010 0.000 3.434 73 G HA2 0.122 4.192 3.960 0.183 0.000 0.192 73 G HA3 0.122 4.192 3.960 0.183 0.000 0.192 73 G C -0.587 174.357 174.900 0.072 0.000 1.704 73 G CA -0.311 44.804 45.100 0.026 0.000 0.936 73 G HN 0.390 nan 8.290 nan 0.000 0.623 74 F N 1.172 121.087 119.950 -0.059 0.000 2.593 74 F HA 0.380 5.016 4.527 0.182 0.000 0.393 74 F C -0.827 175.026 175.800 0.088 0.000 1.037 74 F CA -0.507 57.468 58.000 -0.043 0.000 1.195 74 F CB 0.060 38.974 39.000 -0.144 0.000 1.034 74 F HN 0.268 nan 8.300 nan 0.000 0.552 75 Y N 5.621 125.450 120.300 -0.786 0.000 2.396 75 Y HA 0.611 5.272 4.550 0.184 0.000 0.332 75 Y C -1.391 174.090 175.900 -0.698 0.000 1.034 75 Y CA -1.362 56.370 58.100 -0.612 0.000 1.057 75 Y CB 1.233 39.548 38.460 -0.241 0.000 1.220 75 Y HN 0.790 nan 8.280 nan 0.000 0.440 76 A N 8.392 130.448 122.820 -1.274 0.000 2.280 76 A HA 0.650 5.080 4.320 0.183 0.000 0.320 76 A C -2.851 174.103 177.584 -1.051 0.000 1.366 76 A CA -1.884 49.608 52.037 -0.908 0.000 0.938 76 A CB -0.071 18.716 19.000 -0.356 0.000 1.157 76 A HN 0.551 nan 8.150 nan 0.000 0.536 77 P HA 0.063 nan 4.420 nan 0.000 0.265 77 P C 0.956 178.130 177.300 -0.210 0.000 1.187 77 P CA 0.567 63.452 63.100 -0.358 0.000 0.766 77 P CB 0.761 32.408 31.700 -0.087 0.000 0.820 78 T N -1.576 112.946 114.554 -0.053 0.000 3.004 78 T HA 0.369 4.829 4.350 0.183 0.000 0.266 78 T C 0.703 175.403 174.700 0.000 0.000 0.986 78 T CA -0.203 61.874 62.100 -0.038 0.000 0.902 78 T CB -0.094 68.780 68.868 0.011 0.000 1.118 78 T HN 0.389 nan 8.240 nan 0.000 0.522 79 A N 0.747 123.604 122.820 0.062 0.000 2.524 79 A HA 0.565 4.995 4.320 0.183 0.000 0.250 79 A C 1.689 179.244 177.584 -0.049 0.000 1.078 79 A CA 0.490 52.602 52.037 0.124 0.000 0.761 79 A CB -1.018 18.139 19.000 0.262 0.000 1.012 79 A HN 1.490 nan 8.150 nan 0.000 0.500 80 G N 1.486 110.238 108.800 -0.079 0.000 2.279 80 G HA2 -0.242 3.828 3.960 0.183 0.000 0.223 80 G HA3 -0.242 3.828 3.960 0.183 0.000 0.223 80 G C 0.660 175.467 174.900 -0.154 0.000 1.015 80 G CA 0.493 45.363 45.100 -0.383 0.000 0.621 80 G HN 0.742 nan 8.290 nan 0.000 0.506 81 Q N 0.158 119.897 119.800 -0.102 0.000 2.222 81 Q HA 0.315 4.765 4.340 0.183 0.000 0.206 81 Q C 1.688 177.673 176.000 -0.025 0.000 0.877 81 Q CA 0.233 55.998 55.803 -0.064 0.000 0.958 81 Q CB 0.297 28.983 28.738 -0.086 0.000 1.075 81 Q HN 0.613 nan 8.270 nan 0.000 0.483 82 E N 1.166 121.363 120.200 -0.004 0.000 2.077 82 E HA -0.189 4.271 4.350 0.183 0.000 0.193 82 E C 1.897 178.469 176.600 -0.046 0.000 0.989 82 E CA 1.408 57.805 56.400 -0.006 0.000 0.800 82 E CB -0.113 29.595 29.700 0.012 0.000 0.746 82 E HN 0.404 nan 8.360 nan 0.000 0.452 83 A N 0.467 123.258 122.820 -0.049 0.000 1.877 83 A HA -0.238 4.192 4.320 0.183 0.000 0.216 83 A C 2.320 179.898 177.584 -0.010 0.000 1.186 83 A CA 2.016 54.011 52.037 -0.071 0.000 0.620 83 A CB -0.976 17.991 19.000 -0.055 0.000 0.822 83 A HN 0.281 nan 8.150 nan 0.000 0.443 84 S N -0.981 114.732 115.700 0.020 0.000 2.382 84 S HA -0.213 4.367 4.470 0.183 0.000 0.228 84 S C 2.122 176.759 174.600 0.062 0.000 1.027 84 S CA 1.773 60.011 58.200 0.063 0.000 0.991 84 S CB -0.330 62.905 63.200 0.058 0.000 0.823 84 S HN 0.677 nan 8.310 nan 0.000 0.469 85 Q N -0.462 119.334 119.800 -0.008 0.000 2.134 85 Q HA 0.110 4.560 4.340 0.183 0.000 0.195 85 Q C 2.028 178.027 176.000 -0.001 0.000 0.958 85 Q CA 0.962 56.721 55.803 -0.073 0.000 0.840 85 Q CB -0.039 28.639 28.738 -0.099 0.000 0.918 85 Q HN 0.498 nan 8.270 nan 0.000 0.467 86 I N 0.230 120.796 120.570 -0.005 0.000 2.585 86 I HA -0.024 4.256 4.170 0.183 0.000 0.254 86 I C 2.180 178.313 176.117 0.026 0.000 1.129 86 I CA 0.769 62.050 61.300 -0.031 0.000 1.455 86 I CB -1.318 36.581 38.000 -0.169 0.000 1.111 86 I HN 0.042 nan 8.210 nan 0.000 0.433 87 A N 1.275 124.096 122.820 0.002 0.000 1.929 87 A HA -0.130 4.300 4.320 0.183 0.000 0.216 87 A C 2.533 180.262 177.584 0.243 0.000 1.176 87 A CA 1.769 53.855 52.037 0.083 0.000 0.628 87 A CB -0.663 18.333 19.000 -0.007 0.000 0.816 87 A HN 0.513 nan 8.150 nan 0.000 0.444 88 S N -0.477 115.338 115.700 0.191 0.000 2.356 88 S HA -0.287 4.293 4.470 0.183 0.000 0.223 88 S C 2.000 176.727 174.600 0.211 0.000 1.032 88 S CA 1.438 59.757 58.200 0.199 0.000 1.005 88 S CB -1.034 62.338 63.200 0.286 0.000 0.867 88 S HN 0.741 nan 8.310 nan 0.000 0.449 89 H N 0.088 119.257 119.070 0.165 0.000 2.421 89 H HA -0.073 4.592 4.556 0.182 0.000 0.298 89 H C 1.824 177.259 175.328 0.179 0.000 1.087 89 H CA 1.543 57.675 56.048 0.139 0.000 1.330 89 H CB -0.471 29.362 29.762 0.117 0.000 1.388 89 H HN 0.498 nan 8.280 nan 0.000 0.526 90 F N 1.378 121.356 119.950 0.047 0.000 2.333 90 F HA -0.037 4.599 4.527 0.181 0.000 0.300 90 F C 2.438 178.315 175.800 0.128 0.000 1.083 90 F CA 1.060 59.094 58.000 0.058 0.000 1.395 90 F CB -0.345 38.715 39.000 0.100 0.000 1.056 90 F HN 0.242 nan 8.300 nan 0.000 0.529 91 A N -0.329 122.552 122.820 0.102 0.000 2.218 91 A HA 0.204 4.634 4.320 0.183 0.000 0.209 91 A C 0.988 178.464 177.584 -0.180 0.000 1.168 91 A CA -0.010 51.946 52.037 -0.135 0.000 0.804 91 A CB -0.616 18.123 19.000 -0.436 0.000 0.834 91 A HN 0.236 nan 8.150 nan 0.000 0.482 92 L N 0.213 121.306 121.223 -0.216 0.000 2.439 92 L HA 0.328 4.778 4.340 0.183 0.000 0.259 92 L C 0.219 177.003 176.870 -0.143 0.000 1.129 92 L CA -0.753 53.971 54.840 -0.193 0.000 0.803 92 L CB 0.497 42.404 42.059 -0.252 0.000 1.161 92 L HN 0.173 nan 8.230 nan 0.000 0.462 93 E N 0.495 120.661 120.200 -0.058 0.000 2.232 93 E HA 0.118 4.578 4.350 0.183 0.000 0.265 93 E C 0.261 176.903 176.600 0.071 0.000 1.001 93 E CA -0.549 55.839 56.400 -0.020 0.000 0.870 93 E CB 1.451 31.135 29.700 -0.027 0.000 1.175 93 E HN 0.403 nan 8.360 nan 0.000 0.407 94 K N 1.494 121.898 120.400 0.006 0.000 2.147 94 K HA -0.174 4.256 4.320 0.183 0.000 0.205 94 K C 1.283 177.878 176.600 -0.007 0.000 1.049 94 K CA 1.778 58.023 56.287 -0.070 0.000 0.936 94 K CB 0.092 32.530 32.500 -0.102 0.000 0.722 94 K HN 0.524 nan 8.250 nan 0.000 0.446 95 E N 0.460 120.677 120.200 0.029 0.000 2.347 95 E HA -0.083 4.377 4.350 0.183 0.000 0.196 95 E C -0.296 176.370 176.600 0.111 0.000 1.008 95 E CA 0.298 56.730 56.400 0.052 0.000 0.852 95 E CB -0.112 29.605 29.700 0.029 0.000 0.783 95 E HN 0.229 nan 8.360 nan 0.000 0.505 96 D N 0.789 121.271 120.400 0.136 0.000 2.372 96 D HA 0.100 4.850 4.640 0.183 0.000 0.243 96 D C -1.119 175.305 176.300 0.208 0.000 1.121 96 D CA 0.042 54.119 54.000 0.129 0.000 0.898 96 D CB 0.612 41.431 40.800 0.031 0.000 1.202 96 D HN 0.013 nan 8.370 nan 0.000 0.428 97 F N 1.675 121.631 119.950 0.009 0.000 2.411 97 F HA 0.383 5.019 4.527 0.182 0.000 0.352 97 F C -0.233 175.537 175.800 -0.050 0.000 1.123 97 F CA -0.820 57.186 58.000 0.010 0.000 1.044 97 F CB 0.563 39.554 39.000 -0.015 0.000 1.135 97 F HN 0.136 nan 8.300 nan 0.000 0.461 98 I N 6.951 127.447 120.570 -0.122 0.000 2.359 98 I HA 0.246 4.526 4.170 0.183 0.000 0.294 98 I C -1.014 175.155 176.117 0.086 0.000 0.987 98 I CA -0.865 60.424 61.300 -0.019 0.000 1.225 98 I CB 1.409 39.358 38.000 -0.086 0.000 1.366 98 I HN 0.364 nan 8.210 nan 0.000 0.466 99 L N 8.447 129.765 121.223 0.159 0.000 2.387 99 L HA 0.432 4.882 4.340 0.183 0.000 0.259 99 L C -2.449 174.526 176.870 0.174 0.000 1.050 99 L CA -1.311 53.633 54.840 0.173 0.000 0.922 99 L CB 0.378 42.536 42.059 0.165 0.000 1.280 99 L HN 0.313 nan 8.230 nan 0.000 0.449 100 P HA 0.255 nan 4.420 nan 0.000 0.277 100 P C 0.514 177.865 177.300 0.085 0.000 1.240 100 P CA -0.292 62.878 63.100 0.117 0.000 0.798 100 P CB 1.031 32.720 31.700 -0.020 0.000 0.979 101 G N 0.900 109.735 108.800 0.059 0.000 2.468 101 G HA2 0.028 4.098 3.960 0.183 0.000 0.264 101 G HA3 0.028 4.098 3.960 0.183 0.000 0.264 101 G C 0.099 174.966 174.900 -0.056 0.000 1.460 101 G CA -0.151 44.928 45.100 -0.035 0.000 1.060 101 G HN 0.602 nan 8.290 nan 0.000 0.543 102 Y N -2.211 118.170 120.300 0.135 0.000 2.523 102 Y HA 0.357 5.018 4.550 0.185 0.000 0.279 102 Y C 2.345 178.357 175.900 0.186 0.000 1.139 102 Y CA 0.339 58.577 58.100 0.231 0.000 1.296 102 Y CB -0.034 38.641 38.460 0.359 0.000 1.045 102 Y HN 0.309 nan 8.280 nan 0.000 0.538 103 R N 0.729 121.082 120.500 -0.244 0.000 2.312 103 R HA 0.048 4.498 4.340 0.183 0.000 0.205 103 R C -0.166 176.041 176.300 -0.154 0.000 0.904 103 R CA 0.273 56.274 56.100 -0.164 0.000 1.052 103 R CB 0.155 30.298 30.300 -0.262 0.000 1.014 103 R HN 0.292 nan 8.270 nan 0.000 0.503 104 D N 1.044 121.347 120.400 -0.162 0.000 2.889 104 D HA 0.020 4.770 4.640 0.183 0.000 0.243 104 D C 1.100 177.298 176.300 -0.171 0.000 1.270 104 D CA 0.059 53.934 54.000 -0.209 0.000 0.838 104 D CB 1.125 41.774 40.800 -0.252 0.000 1.040 104 D HN 0.025 nan 8.370 nan 0.000 0.480 105 V N 1.164 121.011 119.914 -0.111 0.000 2.307 105 V HA -0.150 4.080 4.120 0.183 0.000 0.245 105 V C -0.541 175.481 176.094 -0.120 0.000 1.045 105 V CA 1.389 63.626 62.300 -0.104 0.000 1.024 105 V CB -1.209 30.621 31.823 0.013 0.000 0.651 105 V HN 0.199 nan 8.190 nan 0.000 0.449 106 P HA -0.193 nan 4.420 nan 0.000 0.216 106 P C 1.674 178.945 177.300 -0.049 0.000 1.153 106 P CA 1.409 64.483 63.100 -0.044 0.000 0.858 106 P CB -0.045 31.703 31.700 0.080 0.000 0.789 107 Q N -0.473 119.261 119.800 -0.109 0.000 2.096 107 Q HA -0.157 4.293 4.340 0.183 0.000 0.204 107 Q C 2.170 178.062 176.000 -0.180 0.000 0.982 107 Q CA 1.538 57.244 55.803 -0.163 0.000 0.850 107 Q CB -1.091 27.505 28.738 -0.237 0.000 0.901 107 Q HN 0.415 nan 8.270 nan 0.000 0.422 108 I N -3.007 117.470 120.570 -0.155 0.000 2.617 108 I HA -0.061 4.219 4.170 0.183 0.000 0.256 108 I C 1.810 177.835 176.117 -0.154 0.000 1.167 108 I CA 0.807 62.036 61.300 -0.117 0.000 1.469 108 I CB -0.275 37.638 38.000 -0.145 0.000 1.098 108 I HN 0.067 nan 8.210 nan 0.000 0.436 109 I N 0.621 121.037 120.570 -0.257 0.000 2.142 109 I HA -0.230 4.050 4.170 0.183 0.000 0.240 109 I C 2.287 178.165 176.117 -0.398 0.000 1.078 109 I CA 2.022 63.088 61.300 -0.389 0.000 1.343 109 I CB -0.415 37.252 38.000 -0.555 0.000 1.046 109 I HN 0.299 nan 8.210 nan 0.000 0.405 110 W N -0.297 120.843 121.300 -0.267 0.000 2.392 110 W HA -0.194 4.576 4.660 0.184 0.000 0.279 110 W C 2.418 178.847 176.519 -0.150 0.000 1.225 110 W CA 0.565 57.728 57.345 -0.303 0.000 1.233 110 W CB -0.349 28.795 29.460 -0.527 0.000 1.122 110 W HN 0.189 nan 8.180 nan 0.000 0.561 111 H N -1.008 118.014 119.070 -0.080 0.000 2.551 111 H HA 0.162 4.829 4.556 0.185 0.000 0.266 111 H C 1.710 177.055 175.328 0.028 0.000 0.977 111 H CA 1.243 57.381 56.048 0.150 0.000 1.163 111 H CB 0.057 29.900 29.762 0.136 0.000 1.381 111 H HN 0.078 nan 8.280 nan 0.000 0.581 112 G N -0.574 108.214 108.800 -0.021 0.000 2.370 112 G HA2 -0.184 3.886 3.960 0.183 0.000 0.174 112 G HA3 -0.184 3.886 3.960 0.183 0.000 0.174 112 G C -0.368 174.463 174.900 -0.115 0.000 1.002 112 G CA -0.088 44.961 45.100 -0.085 0.000 0.730 112 G HN 0.282 nan 8.290 nan 0.000 0.497 113 L N 2.850 123.987 121.223 -0.144 0.000 2.361 113 L HA 0.597 5.047 4.340 0.183 0.000 0.278 113 L C -1.902 174.839 176.870 -0.215 0.000 1.113 113 L CA -1.718 53.012 54.840 -0.184 0.000 0.849 113 L CB 0.289 42.224 42.059 -0.207 0.000 1.155 113 L HN -0.106 nan 8.230 nan 0.000 0.452 114 P HA -0.079 nan 4.420 nan 0.000 0.265 114 P C 0.488 177.644 177.300 -0.240 0.000 1.187 114 P CA -0.136 62.884 63.100 -0.133 0.000 0.766 114 P CB 0.571 32.285 31.700 0.022 0.000 0.820 115 L N 5.089 126.176 121.223 -0.228 0.000 2.042 115 L HA -0.206 4.244 4.340 0.183 0.000 0.210 115 L C 2.078 178.641 176.870 -0.511 0.000 1.076 115 L CA 1.899 56.488 54.840 -0.419 0.000 0.749 115 L CB -1.663 40.167 42.059 -0.381 0.000 0.893 115 L HN 0.491 nan 8.230 nan 0.000 0.432 116 Y N -0.903 119.209 120.300 -0.313 0.000 2.333 116 Y HA -0.165 4.495 4.550 0.184 0.000 0.290 116 Y C 2.205 178.042 175.900 -0.104 0.000 1.144 116 Y CA 1.507 59.520 58.100 -0.144 0.000 1.228 116 Y CB -1.099 37.342 38.460 -0.032 0.000 0.985 116 Y HN 0.357 nan 8.280 nan 0.000 0.542 117 Q N 0.692 119.959 119.800 -0.889 0.000 2.123 117 Q HA -0.021 4.429 4.340 0.183 0.000 0.199 117 Q C 2.630 178.458 176.000 -0.288 0.000 0.966 117 Q CA 1.035 56.397 55.803 -0.735 0.000 0.845 117 Q CB -0.270 27.998 28.738 -0.784 0.000 0.907 117 Q HN 0.664 nan 8.270 nan 0.000 0.439 118 A N 0.657 123.316 122.820 -0.269 0.000 1.940 118 A HA -0.193 4.237 4.320 0.183 0.000 0.219 118 A C 1.675 179.353 177.584 0.157 0.000 1.176 118 A CA 1.283 53.265 52.037 -0.091 0.000 0.631 118 A CB -0.608 18.253 19.000 -0.233 0.000 0.814 118 A HN 0.276 nan 8.150 nan 0.000 0.446 119 F N -0.260 119.699 119.950 0.015 0.000 2.206 119 F HA 0.003 4.640 4.527 0.183 0.000 0.298 119 F C 2.099 177.916 175.800 0.029 0.000 1.090 119 F CA 0.412 58.430 58.000 0.030 0.000 1.323 119 F CB -0.960 38.048 39.000 0.013 0.000 1.028 119 F HN 0.095 nan 8.300 nan 0.000 0.492 120 L N -1.473 119.851 121.223 0.169 0.000 2.141 120 L HA -0.223 4.227 4.340 0.183 0.000 0.209 120 L C 2.470 179.419 176.870 0.132 0.000 1.094 120 L CA 0.964 55.854 54.840 0.083 0.000 0.763 120 L CB -0.763 41.251 42.059 -0.075 0.000 0.908 120 L HN 0.083 nan 8.230 nan 0.000 0.437 121 F N 0.340 120.310 119.950 0.034 0.000 2.095 121 F HA -0.292 4.346 4.527 0.184 0.000 0.298 121 F C 2.806 178.699 175.800 0.154 0.000 1.104 121 F CA 1.802 59.848 58.000 0.076 0.000 1.232 121 F CB -0.471 38.563 39.000 0.057 0.000 0.987 121 F HN 0.006 nan 8.300 nan 0.000 0.475 122 S N 0.399 116.131 115.700 0.054 0.000 2.353 122 S HA -0.245 4.335 4.470 0.183 0.000 0.222 122 S C 2.268 176.845 174.600 -0.039 0.000 1.035 122 S CA 1.732 59.941 58.200 0.014 0.000 1.025 122 S CB -0.437 62.890 63.200 0.212 0.000 0.902 122 S HN 0.545 nan 8.310 nan 0.000 0.440 123 R N 0.202 120.712 120.500 0.017 0.000 2.096 123 R HA 0.080 4.530 4.340 0.183 0.000 0.235 123 R C 1.170 177.469 176.300 -0.001 0.000 1.127 123 R CA 0.750 56.861 56.100 0.018 0.000 0.968 123 R CB -0.504 29.827 30.300 0.053 0.000 0.861 123 R HN 0.584 nan 8.270 nan 0.000 0.440 124 G N 1.212 110.002 108.800 -0.016 0.000 3.026 124 G HA2 -0.189 3.882 3.960 0.183 0.000 0.252 124 G HA3 -0.189 3.882 3.960 0.183 0.000 0.252 124 G C -1.119 173.823 174.900 0.071 0.000 1.070 124 G CA -0.465 44.622 45.100 -0.022 0.000 1.183 124 G HN 0.413 nan 8.290 nan 0.000 0.571 125 H N 1.509 120.581 119.070 0.003 0.000 2.877 125 H HA 0.393 5.059 4.556 0.183 0.000 0.347 125 H C 1.333 176.654 175.328 -0.013 0.000 1.042 125 H CA -0.538 55.504 56.048 -0.010 0.000 1.276 125 H CB 0.807 30.534 29.762 -0.059 0.000 1.681 125 H HN 0.471 nan 8.280 nan 0.000 0.521 126 F N 3.241 123.280 119.950 0.147 0.000 2.250 126 F HA -0.156 4.481 4.527 0.183 0.000 0.301 126 F C 1.955 177.928 175.800 0.287 0.000 1.077 126 F CA 1.664 59.764 58.000 0.167 0.000 1.348 126 F CB -0.623 38.418 39.000 0.068 0.000 1.040 126 F HN 0.547 nan 8.300 nan 0.000 0.509 127 H N 0.742 119.601 119.070 -0.352 0.000 2.421 127 H HA 0.067 4.733 4.556 0.184 0.000 0.298 127 H C 2.412 177.661 175.328 -0.131 0.000 1.087 127 H CA 1.156 57.037 56.048 -0.279 0.000 1.330 127 H CB -0.827 28.664 29.762 -0.452 0.000 1.388 127 H HN 0.350 nan 8.280 nan 0.000 0.526 128 G N -0.230 108.467 108.800 -0.172 0.000 2.499 128 G HA2 -0.290 3.780 3.960 0.183 0.000 0.221 128 G HA3 -0.290 3.780 3.960 0.183 0.000 0.221 128 G C 1.342 176.175 174.900 -0.111 0.000 1.109 128 G CA 1.035 46.024 45.100 -0.186 0.000 0.749 128 G HN 0.399 nan 8.290 nan 0.000 0.568 129 N N -0.133 118.568 118.700 0.001 0.000 2.236 129 N HA 0.087 4.937 4.740 0.183 0.000 0.196 129 N C 0.673 176.193 175.510 0.016 0.000 1.114 129 N CA 0.001 53.071 53.050 0.035 0.000 0.859 129 N CB 0.416 38.982 38.487 0.132 0.000 0.982 129 N HN 0.371 nan 8.380 nan 0.000 0.493 130 Q N 1.307 121.101 119.800 -0.010 0.000 2.837 130 Q HA 0.127 4.577 4.340 0.183 0.000 0.235 130 Q C -0.233 175.740 176.000 -0.044 0.000 1.348 130 Q CA -0.202 55.624 55.803 0.038 0.000 0.990 130 Q CB 0.261 29.097 28.738 0.164 0.000 1.570 130 Q HN 0.111 nan 8.270 nan 0.000 0.575 131 I N 2.959 123.505 120.570 -0.040 0.000 2.826 131 I HA -0.046 4.234 4.170 0.183 0.000 0.295 131 I C -1.814 174.281 176.117 -0.037 0.000 1.213 131 I CA -1.888 59.373 61.300 -0.065 0.000 1.436 131 I CB -0.666 37.300 38.000 -0.058 0.000 1.348 131 I HN 0.232 nan 8.210 nan 0.000 0.570 132 P HA 0.069 nan 4.420 nan 0.000 0.265 132 P C -0.099 177.193 177.300 -0.014 0.000 1.193 132 P CA -0.176 62.913 63.100 -0.018 0.000 0.765 132 P CB 0.410 32.093 31.700 -0.030 0.000 0.823 133 E N 1.432 121.637 120.200 0.008 0.000 2.502 133 E HA 0.122 4.582 4.350 0.183 0.000 0.261 133 E C 1.309 177.907 176.600 -0.004 0.000 0.974 133 E CA 1.133 57.540 56.400 0.011 0.000 0.936 133 E CB -0.107 29.606 29.700 0.023 0.000 0.926 133 E HN 0.801 nan 8.360 nan 0.000 0.459 134 G N 1.938 110.738 108.800 -0.001 0.000 2.205 134 G HA2 -0.297 3.773 3.960 0.183 0.000 0.261 134 G HA3 -0.297 3.773 3.960 0.183 0.000 0.261 134 G C 0.311 175.180 174.900 -0.051 0.000 0.980 134 G CA 0.181 45.273 45.100 -0.013 0.000 0.632 134 G HN 0.443 nan 8.290 nan 0.000 0.533 135 V N 2.410 122.281 119.914 -0.071 0.000 2.408 135 V HA 0.289 4.519 4.120 0.183 0.000 0.267 135 V C 0.072 176.075 176.094 -0.152 0.000 1.047 135 V CA -0.680 61.544 62.300 -0.125 0.000 0.937 135 V CB 1.253 33.007 31.823 -0.115 0.000 0.999 135 V HN 0.350 nan 8.190 nan 0.000 0.472 136 N N 5.367 123.957 118.700 -0.183 0.000 2.719 136 N HA 0.360 5.210 4.740 0.183 0.000 0.243 136 N C -0.507 174.622 175.510 -0.636 0.000 1.104 136 N CA 0.109 52.913 53.050 -0.411 0.000 0.981 136 N CB 1.501 39.892 38.487 -0.161 0.000 1.290 136 N HN 0.617 nan 8.380 nan 0.000 0.513 137 V N -0.788 118.695 119.914 -0.718 0.000 3.178 137 V HA 0.582 4.812 4.120 0.183 0.000 0.302 137 V C -0.820 175.057 176.094 -0.362 0.000 1.262 137 V CA -1.087 60.862 62.300 -0.585 0.000 1.030 137 V CB 1.926 33.617 31.823 -0.219 0.000 1.074 137 V HN 0.165 nan 8.190 nan 0.000 0.438 138 L N 2.288 123.437 121.223 -0.124 0.000 2.352 138 L HA 0.660 5.110 4.340 0.183 0.000 0.269 138 L C -2.190 174.650 176.870 -0.050 0.000 1.034 138 L CA -1.939 52.918 54.840 0.029 0.000 0.806 138 L CB 2.111 44.265 42.059 0.159 0.000 1.244 138 L HN 0.521 nan 8.230 nan 0.000 0.447 139 P HA 0.108 nan 4.420 nan 0.000 0.271 139 P C -2.557 174.641 177.300 -0.169 0.000 1.233 139 P CA -1.020 61.987 63.100 -0.154 0.000 0.789 139 P CB -0.367 31.292 31.700 -0.067 0.000 0.951 140 P HA 0.039 nan 4.420 nan 0.000 0.264 140 P C -0.538 176.783 177.300 0.034 0.000 1.193 140 P CA 0.263 63.248 63.100 -0.191 0.000 0.763 140 P CB 0.135 31.619 31.700 -0.360 0.000 0.810 141 Q N 3.376 123.237 119.800 0.102 0.000 2.288 141 Q HA 0.150 4.600 4.340 0.183 0.000 0.258 141 Q C 0.514 176.659 176.000 0.243 0.000 0.957 141 Q CA 0.337 56.230 55.803 0.150 0.000 0.919 141 Q CB 0.173 28.994 28.738 0.138 0.000 1.185 141 Q HN 0.323 nan 8.270 nan 0.000 0.408 142 I N 3.632 124.314 120.570 0.187 0.000 2.852 142 I HA 0.003 4.283 4.170 0.183 0.000 0.264 142 I C 0.381 176.583 176.117 0.142 0.000 1.179 142 I CA 0.342 61.734 61.300 0.154 0.000 1.480 142 I CB -0.086 37.910 38.000 -0.006 0.000 1.111 142 I HN 0.606 nan 8.210 nan 0.000 0.441 143 I N 3.331 123.970 120.570 0.115 0.000 2.308 143 I HA 0.133 4.413 4.170 0.183 0.000 0.293 143 I C 0.588 176.778 176.117 0.123 0.000 1.078 143 I CA -0.446 60.909 61.300 0.092 0.000 1.292 143 I CB -0.031 38.004 38.000 0.058 0.000 1.423 143 I HN -0.076 nan 8.210 nan 0.000 0.493 144 I N 6.165 126.815 120.570 0.133 0.000 2.662 144 I HA 0.139 4.419 4.170 0.183 0.000 0.285 144 I C 1.432 177.592 176.117 0.072 0.000 1.161 144 I CA 0.730 62.109 61.300 0.130 0.000 1.415 144 I CB 0.250 38.330 38.000 0.134 0.000 1.385 144 I HN 0.900 nan 8.210 nan 0.000 0.552 145 G N 4.480 113.318 108.800 0.064 0.000 2.258 145 G HA2 -0.327 3.743 3.960 0.183 0.000 0.233 145 G HA3 -0.327 3.743 3.960 0.183 0.000 0.233 145 G C 1.129 176.098 174.900 0.115 0.000 1.006 145 G CA 0.387 45.516 45.100 0.049 0.000 0.620 145 G HN 0.764 nan 8.290 nan 0.000 0.511 146 A N 0.880 123.763 122.820 0.105 0.000 1.978 146 A HA -0.028 4.402 4.320 0.183 0.000 0.220 146 A C 2.297 179.959 177.584 0.130 0.000 1.170 146 A CA 2.522 54.614 52.037 0.092 0.000 0.636 146 A CB -0.423 18.620 19.000 0.072 0.000 0.810 146 A HN 1.030 nan 8.150 nan 0.000 0.448 147 Q N -1.635 118.278 119.800 0.189 0.000 2.291 147 Q HA -0.186 4.264 4.340 0.183 0.000 0.205 147 Q C 1.619 177.788 176.000 0.282 0.000 0.970 147 Q CA 1.530 57.462 55.803 0.215 0.000 0.876 147 Q CB -0.648 28.230 28.738 0.234 0.000 0.935 147 Q HN 0.639 nan 8.270 nan 0.000 0.455 148 Y N 2.074 122.441 120.300 0.112 0.000 2.220 148 Y HA -0.039 4.618 4.550 0.178 0.000 0.291 148 Y C 2.455 178.418 175.900 0.104 0.000 1.129 148 Y CA 1.014 59.213 58.100 0.164 0.000 1.161 148 Y CB -0.281 38.213 38.460 0.056 0.000 0.997 148 Y HN 0.252 nan 8.280 nan 0.000 0.522 149 I N -2.274 118.381 120.570 0.142 0.000 2.439 149 I HA -0.188 4.092 4.170 0.183 0.000 0.251 149 I C 1.912 178.012 176.117 -0.028 0.000 1.139 149 I CA 1.226 62.514 61.300 -0.019 0.000 1.438 149 I CB -0.750 37.175 38.000 -0.125 0.000 1.085 149 I HN 0.073 nan 8.210 nan 0.000 0.427 150 Q N 1.801 121.603 119.800 0.005 0.000 2.124 150 Q HA -0.121 4.329 4.340 0.183 0.000 0.202 150 Q C 2.575 178.545 176.000 -0.052 0.000 0.977 150 Q CA 1.784 57.572 55.803 -0.026 0.000 0.850 150 Q CB -0.321 28.417 28.738 0.001 0.000 0.901 150 Q HN 0.718 nan 8.270 nan 0.000 0.429 151 A N 1.178 123.987 122.820 -0.018 0.000 1.933 151 A HA -0.147 4.283 4.320 0.183 0.000 0.218 151 A C 2.308 179.831 177.584 -0.101 0.000 1.175 151 A CA 1.591 53.569 52.037 -0.098 0.000 0.628 151 A CB -0.782 18.111 19.000 -0.179 0.000 0.814 151 A HN 0.404 nan 8.150 nan 0.000 0.444 152 A N -0.606 122.229 122.820 0.024 0.000 1.972 152 A HA 0.121 4.551 4.320 0.183 0.000 0.219 152 A C 2.338 179.906 177.584 -0.027 0.000 1.169 152 A CA 1.900 53.979 52.037 0.070 0.000 0.635 152 A CB -1.185 17.930 19.000 0.192 0.000 0.810 152 A HN 0.702 nan 8.150 nan 0.000 0.446 153 G N -0.790 107.966 108.800 -0.074 0.000 2.403 153 G HA2 0.002 4.072 3.960 0.183 0.000 0.216 153 G HA3 0.002 4.072 3.960 0.183 0.000 0.216 153 G C 1.473 176.269 174.900 -0.174 0.000 1.154 153 G CA 1.048 46.071 45.100 -0.127 0.000 0.784 153 G HN 0.290 nan 8.290 nan 0.000 0.538 154 V N 1.750 121.537 119.914 -0.212 0.000 2.261 154 V HA -0.148 4.082 4.120 0.183 0.000 0.246 154 V C 3.351 179.314 176.094 -0.219 0.000 1.047 154 V CA 2.057 64.176 62.300 -0.301 0.000 1.015 154 V CB -0.995 30.554 31.823 -0.457 0.000 0.642 154 V HN 0.451 nan 8.190 nan 0.000 0.446 155 A N -0.049 122.665 122.820 -0.177 0.000 1.892 155 A HA -0.250 4.180 4.320 0.183 0.000 0.218 155 A C 2.189 179.707 177.584 -0.110 0.000 1.188 155 A CA 2.350 54.305 52.037 -0.136 0.000 0.631 155 A CB -0.690 18.229 19.000 -0.135 0.000 0.822 155 A HN 0.460 nan 8.150 nan 0.000 0.447 156 L N 0.130 121.280 121.223 -0.121 0.000 2.083 156 L HA -0.010 4.440 4.340 0.183 0.000 0.209 156 L C 2.363 179.152 176.870 -0.135 0.000 1.083 156 L CA 2.260 57.016 54.840 -0.141 0.000 0.752 156 L CB -1.164 40.739 42.059 -0.260 0.000 0.899 156 L HN 0.303 nan 8.230 nan 0.000 0.433 157 G N -0.417 108.296 108.800 -0.145 0.000 2.418 157 G HA2 -0.246 3.824 3.960 0.183 0.000 0.217 157 G HA3 -0.246 3.824 3.960 0.183 0.000 0.217 157 G C 1.621 176.463 174.900 -0.096 0.000 1.158 157 G CA 1.085 46.109 45.100 -0.126 0.000 0.771 157 G HN 0.440 nan 8.290 nan 0.000 0.545 158 L N 0.072 121.238 121.223 -0.097 0.000 2.046 158 L HA -0.075 4.375 4.340 0.183 0.000 0.208 158 L C 2.838 179.678 176.870 -0.051 0.000 1.077 158 L CA 1.632 56.433 54.840 -0.065 0.000 0.747 158 L CB -0.332 41.691 42.059 -0.061 0.000 0.896 158 L HN 0.212 nan 8.230 nan 0.000 0.432 159 K N 0.239 120.606 120.400 -0.056 0.000 2.026 159 K HA -0.194 4.236 4.320 0.183 0.000 0.208 159 K C 2.169 178.748 176.600 -0.035 0.000 1.048 159 K CA 1.575 57.839 56.287 -0.039 0.000 0.929 159 K CB -0.067 32.414 32.500 -0.031 0.000 0.713 159 K HN 0.207 nan 8.250 nan 0.000 0.439 160 M N 0.037 119.609 119.600 -0.047 0.000 2.296 160 M HA -0.106 4.484 4.480 0.183 0.000 0.265 160 M C 1.735 178.016 176.300 -0.032 0.000 1.064 160 M CA 1.356 56.632 55.300 -0.040 0.000 1.109 160 M CB 0.056 32.623 32.600 -0.054 0.000 1.396 160 M HN 0.038 nan 8.290 nan 0.000 0.430 161 R N -0.051 120.428 120.500 -0.034 0.000 2.317 161 R HA 0.138 4.588 4.340 0.183 0.000 0.208 161 R C 0.997 177.285 176.300 -0.019 0.000 0.914 161 R CA 0.607 56.691 56.100 -0.025 0.000 1.060 161 R CB 0.141 30.425 30.300 -0.027 0.000 1.015 161 R HN 0.563 nan 8.270 nan 0.000 0.498 162 G N 2.202 110.990 108.800 -0.020 0.000 2.160 162 G HA2 -0.317 3.753 3.960 0.183 0.000 0.251 162 G HA3 -0.317 3.753 3.960 0.183 0.000 0.251 162 G C -0.189 174.702 174.900 -0.016 0.000 1.008 162 G CA 0.182 45.272 45.100 -0.016 0.000 0.724 162 G HN 0.270 nan 8.290 nan 0.000 0.514 163 K N 0.039 120.428 120.400 -0.018 0.000 2.218 163 K HA 0.359 4.789 4.320 0.183 0.000 0.276 163 K C 0.388 176.977 176.600 -0.017 0.000 1.022 163 K CA -0.404 55.875 56.287 -0.014 0.000 0.946 163 K CB 0.683 33.177 32.500 -0.010 0.000 1.000 163 K HN -0.082 nan 8.250 nan 0.000 0.468 164 K N 1.975 122.366 120.400 -0.015 0.000 2.997 164 K HA 0.261 4.691 4.320 0.183 0.000 0.249 164 K C -0.555 176.032 176.600 -0.022 0.000 1.284 164 K CA -0.149 56.126 56.287 -0.020 0.000 1.245 164 K CB 0.446 32.935 32.500 -0.019 0.000 1.670 164 K HN 0.631 nan 8.250 nan 0.000 0.385 165 A N 0.144 122.951 122.820 -0.022 0.000 2.479 165 A HA 0.749 5.180 4.320 0.183 0.000 0.296 165 A C -0.513 177.049 177.584 -0.036 0.000 1.121 165 A CA -0.743 51.283 52.037 -0.018 0.000 0.743 165 A CB 1.485 20.490 19.000 0.009 0.000 1.323 165 A HN 0.112 nan 8.150 nan 0.000 0.415 166 V N -2.285 117.603 119.914 -0.043 0.000 2.960 166 V HA 0.941 5.171 4.120 0.183 0.000 0.315 166 V C 0.144 176.202 176.094 -0.061 0.000 1.087 166 V CA -0.461 61.790 62.300 -0.081 0.000 0.982 166 V CB 1.367 33.116 31.823 -0.123 0.000 1.039 166 V HN 1.914 nan 8.190 nan 0.000 0.437 167 A N 3.619 126.368 122.820 -0.119 0.000 2.289 167 A HA 0.802 5.232 4.320 0.183 0.000 0.298 167 A C -0.515 176.926 177.584 -0.239 0.000 1.208 167 A CA -0.458 51.512 52.037 -0.112 0.000 0.845 167 A CB 0.327 19.229 19.000 -0.163 0.000 1.125 167 A HN 1.219 nan 8.150 nan 0.000 0.517 168 I N 2.049 122.505 120.570 -0.191 0.000 2.530 168 I HA 0.697 4.977 4.170 0.183 0.000 0.297 168 I C -0.156 175.772 176.117 -0.315 0.000 1.011 168 I CA -0.039 61.057 61.300 -0.340 0.000 1.107 168 I CB 2.212 40.033 38.000 -0.298 0.000 1.285 168 I HN 0.634 nan 8.210 nan 0.000 0.436 169 T N 4.887 119.142 114.554 -0.499 0.000 2.900 169 T HA 0.589 5.049 4.350 0.183 0.000 0.303 169 T C -1.753 172.749 174.700 -0.331 0.000 1.142 169 T CA -0.265 61.670 62.100 -0.276 0.000 1.007 169 T CB 0.894 69.646 68.868 -0.195 0.000 1.156 169 T HN 0.403 nan 8.240 nan 0.000 0.490 170 Y N 1.144 121.533 120.300 0.149 0.000 2.425 170 Y HA 0.710 5.369 4.550 0.181 0.000 0.344 170 Y C 0.685 176.735 175.900 0.249 0.000 0.969 170 Y CA -0.645 57.571 58.100 0.193 0.000 1.052 170 Y CB 2.606 41.105 38.460 0.065 0.000 1.215 170 Y HN 0.700 nan 8.280 nan 0.000 0.451 171 T N 0.462 115.248 114.554 0.387 0.000 2.787 171 T HA 0.749 5.209 4.350 0.183 0.000 0.297 171 T C -0.256 174.489 174.700 0.076 0.000 1.221 171 T CA -0.351 61.843 62.100 0.158 0.000 1.006 171 T CB 1.377 70.261 68.868 0.026 0.000 1.328 171 T HN 0.883 nan 8.240 nan 0.000 0.509 172 G N -0.064 108.724 108.800 -0.019 0.000 2.552 172 G HA2 0.399 4.469 3.960 0.183 0.000 0.318 172 G HA3 0.399 4.469 3.960 0.183 0.000 0.318 172 G C 0.755 175.602 174.900 -0.089 0.000 1.240 172 G CA -0.016 45.060 45.100 -0.039 0.000 1.002 172 G HN 0.808 nan 8.290 nan 0.000 0.493 173 D N -0.393 119.948 120.400 -0.098 0.000 2.123 173 D HA -0.135 4.615 4.640 0.183 0.000 0.196 173 D C 2.223 178.413 176.300 -0.184 0.000 0.992 173 D CA 1.415 55.326 54.000 -0.148 0.000 0.833 173 D CB -0.752 39.968 40.800 -0.134 0.000 0.954 173 D HN 0.487 nan 8.370 nan 0.000 0.455 174 G N 1.146 109.869 108.800 -0.128 0.000 2.440 174 G HA2 -0.223 3.847 3.960 0.183 0.000 0.218 174 G HA3 -0.223 3.847 3.960 0.183 0.000 0.218 174 G C 1.826 176.633 174.900 -0.155 0.000 1.154 174 G CA 1.213 46.243 45.100 -0.118 0.000 0.767 174 G HN 0.463 nan 8.290 nan 0.000 0.552 175 G N 0.658 109.365 108.800 -0.155 0.000 2.507 175 G HA2 -0.256 3.814 3.960 0.183 0.000 0.221 175 G HA3 -0.256 3.814 3.960 0.183 0.000 0.221 175 G C 1.948 176.598 174.900 -0.417 0.000 1.119 175 G CA 2.203 47.182 45.100 -0.202 0.000 0.751 175 G HN 0.646 nan 8.290 nan 0.000 0.574 176 T N -2.069 112.084 114.554 -0.669 0.000 3.035 176 T HA 0.039 4.499 4.350 0.183 0.000 0.268 176 T C 2.312 176.585 174.700 -0.711 0.000 1.109 176 T CA 1.457 62.746 62.100 -1.351 0.000 1.119 176 T CB -0.098 68.070 68.868 -1.167 0.000 0.900 176 T HN 0.132 nan 8.240 nan 0.000 0.503 177 S N 0.969 116.451 115.700 -0.363 0.000 2.522 177 S HA 0.094 4.674 4.470 0.183 0.000 0.227 177 S C 0.922 175.465 174.600 -0.095 0.000 0.986 177 S CA 0.101 58.186 58.200 -0.191 0.000 0.929 177 S CB -0.161 62.952 63.200 -0.145 0.000 0.769 177 S HN 0.544 nan 8.310 nan 0.000 0.529 178 Q N 0.640 120.395 119.800 -0.075 0.000 2.332 178 Q HA 0.189 4.639 4.340 0.183 0.000 0.263 178 Q C 1.538 177.597 176.000 0.097 0.000 0.979 178 Q CA 0.089 55.899 55.803 0.010 0.000 0.885 178 Q CB 0.919 29.664 28.738 0.012 0.000 1.218 178 Q HN 0.358 nan 8.270 nan 0.000 0.405 179 G N 3.409 112.260 108.800 0.085 0.000 2.505 179 G HA2 -0.310 3.760 3.960 0.183 0.000 0.220 179 G HA3 -0.310 3.760 3.960 0.183 0.000 0.220 179 G C 0.775 175.762 174.900 0.145 0.000 1.145 179 G CA 0.855 46.034 45.100 0.131 0.000 0.761 179 G HN 0.566 nan 8.290 nan 0.000 0.571 180 D N -0.400 120.053 120.400 0.088 0.000 2.219 180 D HA -0.073 4.678 4.640 0.183 0.000 0.205 180 D C 1.878 178.220 176.300 0.069 0.000 0.970 180 D CA 0.306 54.336 54.000 0.050 0.000 0.851 180 D CB -0.312 40.512 40.800 0.039 0.000 0.943 180 D HN 0.362 nan 8.370 nan 0.000 0.488 181 F N 0.523 120.430 119.950 -0.072 0.000 2.069 181 F HA -0.302 4.331 4.527 0.177 0.000 0.298 181 F C 2.291 178.082 175.800 -0.014 0.000 1.113 181 F CA 1.332 59.231 58.000 -0.168 0.000 1.214 181 F CB -0.474 38.363 39.000 -0.271 0.000 0.978 181 F HN -0.019 nan 8.300 nan 0.000 0.474 182 Y N 1.241 121.552 120.300 0.018 0.000 2.220 182 Y HA -0.089 4.569 4.550 0.180 0.000 0.291 182 Y C 2.284 178.124 175.900 -0.099 0.000 1.129 182 Y CA 2.013 60.071 58.100 -0.070 0.000 1.161 182 Y CB -0.806 37.703 38.460 0.081 0.000 0.997 182 Y HN 0.241 nan 8.280 nan 0.000 0.522 183 E N -0.242 119.810 120.200 -0.246 0.000 2.110 183 E HA -0.154 4.306 4.350 0.183 0.000 0.193 183 E C 2.376 178.821 176.600 -0.258 0.000 0.988 183 E CA 0.947 57.165 56.400 -0.304 0.000 0.804 183 E CB -0.484 29.110 29.700 -0.176 0.000 0.745 183 E HN 0.661 nan 8.360 nan 0.000 0.458 184 G N 2.166 110.832 108.800 -0.224 0.000 2.421 184 G HA2 -0.257 3.813 3.960 0.183 0.000 0.216 184 G HA3 -0.257 3.813 3.960 0.183 0.000 0.216 184 G C 1.733 176.432 174.900 -0.336 0.000 1.171 184 G CA 1.068 46.072 45.100 -0.160 0.000 0.775 184 G HN 0.367 nan 8.290 nan 0.000 0.543 185 I N -0.647 119.492 120.570 -0.718 0.000 2.315 185 I HA -0.068 4.212 4.170 0.183 0.000 0.248 185 I C 2.269 178.171 176.117 -0.359 0.000 1.117 185 I CA 2.094 62.868 61.300 -0.876 0.000 1.404 185 I CB -0.436 37.013 38.000 -0.919 0.000 1.071 185 I HN 0.112 nan 8.210 nan 0.000 0.419 186 N N 1.018 119.500 118.700 -0.364 0.000 2.142 186 N HA -0.164 4.686 4.740 0.183 0.000 0.186 186 N C 1.665 177.144 175.510 -0.051 0.000 1.023 186 N CA 1.570 54.466 53.050 -0.257 0.000 0.852 186 N CB -0.335 37.840 38.487 -0.520 0.000 0.998 186 N HN 0.314 nan 8.380 nan 0.000 0.424 187 F N 0.910 120.768 119.950 -0.154 0.000 2.102 187 F HA -0.017 4.619 4.527 0.182 0.000 0.298 187 F C 2.397 178.291 175.800 0.156 0.000 1.105 187 F CA 1.292 59.316 58.000 0.040 0.000 1.239 187 F CB -0.977 38.076 39.000 0.088 0.000 0.991 187 F HN 0.120 nan 8.300 nan 0.000 0.474 188 A N -0.007 122.990 122.820 0.295 0.000 1.908 188 A HA -0.101 4.329 4.320 0.183 0.000 0.218 188 A C 2.576 180.253 177.584 0.155 0.000 1.181 188 A CA 1.860 54.053 52.037 0.259 0.000 0.627 188 A CB -1.646 17.573 19.000 0.366 0.000 0.818 188 A HN 0.426 nan 8.150 nan 0.000 0.445 189 G N -0.475 108.366 108.800 0.070 0.000 2.446 189 G HA2 -0.042 4.029 3.960 0.183 0.000 0.217 189 G HA3 -0.042 4.028 3.960 0.183 0.000 0.217 189 G C 1.766 176.639 174.900 -0.045 0.000 1.168 189 G CA 1.590 46.695 45.100 0.008 0.000 0.771 189 G HN 0.859 nan 8.290 nan 0.000 0.551 190 A N 0.024 122.767 122.820 -0.128 0.000 1.972 190 A HA 0.177 4.607 4.320 0.183 0.000 0.219 190 A C 1.883 179.225 177.584 -0.403 0.000 1.169 190 A CA 1.072 52.915 52.037 -0.324 0.000 0.635 190 A CB -0.391 18.283 19.000 -0.544 0.000 0.810 190 A HN 0.322 nan 8.150 nan 0.000 0.446 191 F N -0.997 118.901 119.950 -0.087 0.000 2.693 191 F HA 0.267 4.904 4.527 0.182 0.000 0.303 191 F C 0.914 176.690 175.800 -0.040 0.000 1.097 191 F CA 0.215 58.178 58.000 -0.063 0.000 1.330 191 F CB -0.137 38.836 39.000 -0.046 0.000 1.067 191 F HN 0.155 nan 8.300 nan 0.000 0.565 192 K N 0.980 121.429 120.400 0.082 0.000 3.278 192 K HA -0.212 4.218 4.320 0.183 0.000 0.270 192 K C -0.219 176.418 176.600 0.063 0.000 0.955 192 K CA 0.214 56.531 56.287 0.051 0.000 0.723 192 K CB -1.034 31.480 32.500 0.022 0.000 1.382 192 K HN 0.302 nan 8.250 nan 0.000 0.461 193 A N 1.746 124.617 122.820 0.084 0.000 2.310 193 A HA 0.497 4.927 4.320 0.183 0.000 0.299 193 A C -2.235 175.343 177.584 -0.011 0.000 1.147 193 A CA -1.321 50.742 52.037 0.043 0.000 0.818 193 A CB 0.520 19.555 19.000 0.058 0.000 1.096 193 A HN 0.210 nan 8.150 nan 0.000 0.495 194 P HA 0.316 nan 4.420 nan 0.000 0.244 194 P C -0.593 176.612 177.300 -0.158 0.000 1.769 194 P CA 0.481 63.530 63.100 -0.085 0.000 1.102 194 P CB 0.152 31.809 31.700 -0.072 0.000 1.937 195 A N 4.214 126.902 122.820 -0.220 0.000 2.342 195 A HA 0.697 5.127 4.320 0.183 0.000 0.323 195 A C -0.282 176.970 177.584 -0.553 0.000 1.125 195 A CA -0.910 50.842 52.037 -0.476 0.000 0.785 195 A CB 1.056 19.642 19.000 -0.691 0.000 1.221 195 A HN 0.346 nan 8.150 nan 0.000 0.463 196 I N 2.247 122.441 120.570 -0.627 0.000 2.355 196 I HA 0.323 4.603 4.170 0.183 0.000 0.288 196 I C -1.299 174.386 176.117 -0.719 0.000 0.999 196 I CA -0.179 60.817 61.300 -0.506 0.000 1.163 196 I CB 1.032 38.835 38.000 -0.330 0.000 1.316 196 I HN 0.510 nan 8.210 nan 0.000 0.454 197 F N 5.903 125.671 119.950 -0.302 0.000 2.404 197 F HA 0.450 5.084 4.527 0.178 0.000 0.354 197 F C 0.138 175.840 175.800 -0.164 0.000 1.122 197 F CA -0.773 56.993 58.000 -0.391 0.000 1.080 197 F CB 1.448 40.185 39.000 -0.438 0.000 1.131 197 F HN 0.036 nan 8.300 nan 0.000 0.471 198 V N 4.591 124.502 119.914 -0.006 0.000 2.417 198 V HA 0.461 4.691 4.120 0.183 0.000 0.291 198 V C -0.446 175.822 176.094 0.289 0.000 1.024 198 V CA -0.861 61.476 62.300 0.063 0.000 0.861 198 V CB 1.828 33.559 31.823 -0.153 0.000 0.985 198 V HN 0.459 nan 8.190 nan 0.000 0.436 199 V N 5.304 125.383 119.914 0.275 0.000 2.357 199 V HA 0.354 4.584 4.120 0.183 0.000 0.284 199 V C -0.088 176.097 176.094 0.150 0.000 1.018 199 V CA -0.532 61.910 62.300 0.236 0.000 0.841 199 V CB 1.463 33.409 31.823 0.206 0.000 0.991 199 V HN 0.931 nan 8.190 nan 0.000 0.437 200 Q N 3.674 123.547 119.800 0.122 0.000 2.390 200 Q HA 0.295 4.745 4.340 0.183 0.000 0.249 200 Q C -0.155 175.843 176.000 -0.003 0.000 0.996 200 Q CA -0.339 55.505 55.803 0.067 0.000 0.899 200 Q CB 0.841 29.614 28.738 0.059 0.000 1.216 200 Q HN 0.597 nan 8.270 nan 0.000 0.465 201 N N 2.998 121.690 118.700 -0.013 0.000 2.602 201 N HA 0.014 4.864 4.740 0.183 0.000 0.238 201 N C -0.501 174.937 175.510 -0.120 0.000 1.084 201 N CA -0.317 52.698 53.050 -0.059 0.000 0.952 201 N CB 0.357 38.827 38.487 -0.028 0.000 1.244 201 N HN 0.483 nan 8.380 nan 0.000 0.512 202 N N 2.251 120.849 118.700 -0.170 0.000 2.279 202 N HA 0.093 4.943 4.740 0.183 0.000 0.226 202 N C 0.961 176.285 175.510 -0.310 0.000 1.126 202 N CA 0.456 53.329 53.050 -0.294 0.000 0.846 202 N CB 0.034 38.335 38.487 -0.310 0.000 1.050 202 N HN 0.525 nan 8.380 nan 0.000 0.502 203 R N -1.107 119.242 120.500 -0.251 0.000 3.785 203 R HA -0.184 4.266 4.340 0.183 0.000 0.476 203 R C -0.438 175.453 176.300 -0.682 0.000 0.905 203 R CA 1.600 57.470 56.100 -0.382 0.000 1.412 203 R CB -3.101 27.025 30.300 -0.290 0.000 2.077 203 R HN 0.318 nan 8.270 nan 0.000 0.504 204 F N -1.032 118.805 119.950 -0.189 0.000 2.573 204 F HA 0.711 5.351 4.527 0.188 0.000 0.316 204 F C 0.419 176.141 175.800 -0.129 0.000 1.148 204 F CA -0.815 57.093 58.000 -0.152 0.000 0.940 204 F CB 2.480 41.368 39.000 -0.186 0.000 1.214 204 F HN 0.376 nan 8.300 nan 0.000 0.448 205 A N 5.429 128.275 122.820 0.045 0.000 2.444 205 A HA 0.735 5.165 4.320 0.183 0.000 0.332 205 A C 0.851 178.392 177.584 -0.071 0.000 1.430 205 A CA -0.265 51.764 52.037 -0.013 0.000 0.975 205 A CB -0.614 18.358 19.000 -0.047 0.000 1.147 205 A HN 0.878 nan 8.150 nan 0.000 0.524 206 I N 0.601 121.057 120.570 -0.190 0.000 4.901 206 I HA -0.475 3.805 4.170 0.183 0.000 0.038 206 I C 2.121 178.190 176.117 -0.081 0.000 0.635 206 I CA 2.147 63.250 61.300 -0.329 0.000 0.244 206 I CB -1.331 36.386 38.000 -0.471 0.000 0.339 206 I HN 0.743 nan 8.210 nan 0.000 0.150 207 S N -0.412 115.260 115.700 -0.047 0.000 2.535 207 S HA 0.139 4.719 4.470 0.183 0.000 0.214 207 S C 0.555 175.251 174.600 0.160 0.000 0.980 207 S CA 0.365 58.583 58.200 0.031 0.000 0.907 207 S CB 0.029 63.226 63.200 -0.005 0.000 0.790 207 S HN 0.549 nan 8.310 nan 0.000 0.510 208 T N 5.353 119.973 114.554 0.109 0.000 2.729 208 T HA 0.429 4.889 4.350 0.183 0.000 0.296 208 T C -2.774 171.942 174.700 0.026 0.000 0.928 208 T CA -1.202 60.934 62.100 0.061 0.000 1.045 208 T CB 1.085 69.944 68.868 -0.014 0.000 0.902 208 T HN 0.195 nan 8.240 nan 0.000 0.500 209 P HA 0.097 nan 4.420 nan 0.000 0.271 209 P C 1.161 178.309 177.300 -0.253 0.000 1.218 209 P CA -0.412 62.492 63.100 -0.327 0.000 0.780 209 P CB 0.634 32.208 31.700 -0.210 0.000 0.901 210 V N 2.326 122.049 119.914 -0.319 0.000 2.469 210 V HA -0.295 3.935 4.120 0.183 0.000 0.251 210 V C 2.505 178.510 176.094 -0.148 0.000 1.064 210 V CA 2.904 65.080 62.300 -0.207 0.000 1.066 210 V CB -1.519 30.187 31.823 -0.195 0.000 0.667 210 V HN 0.676 nan 8.190 nan 0.000 0.461 211 E N -0.074 120.043 120.200 -0.137 0.000 2.219 211 E HA -0.274 4.186 4.350 0.183 0.000 0.198 211 E C 2.040 178.593 176.600 -0.079 0.000 0.998 211 E CA 2.029 58.375 56.400 -0.091 0.000 0.818 211 E CB -0.934 nan 29.700 nan 0.000 0.741 211 E HN 0.845 nan 8.360 nan 0.000 0.477 212 K N 0.095 120.445 120.400 -0.085 0.000 2.426 212 K HA 0.092 4.522 4.320 0.183 0.000 0.193 212 K C 2.031 178.585 176.600 -0.078 0.000 1.028 212 K CA 0.830 57.076 56.287 -0.068 0.000 1.047 212 K CB -0.013 32.454 32.500 -0.054 0.000 0.821 212 K HN 0.384 nan 8.250 nan 0.000 0.513 213 Q N -0.385 119.357 119.800 -0.097 0.000 2.187 213 Q HA 0.040 4.490 4.340 0.183 0.000 0.199 213 Q C 0.446 176.381 176.000 -0.107 0.000 0.957 213 Q CA 1.248 56.986 55.803 -0.109 0.000 0.857 213 Q CB 0.629 29.284 28.738 -0.138 0.000 0.929 213 Q HN 0.538 nan 8.270 nan 0.000 0.453 214 T N -1.781 112.714 114.554 -0.100 0.000 2.907 214 T HA 0.204 4.664 4.350 0.183 0.000 0.344 214 T C -0.574 174.077 174.700 -0.081 0.000 1.675 214 T CA -0.464 61.578 62.100 -0.097 0.000 1.076 214 T CB 1.270 70.068 68.868 -0.118 0.000 1.483 214 T HN -0.223 nan 8.240 nan 0.000 0.487 215 V N 2.669 122.539 119.914 -0.073 0.000 3.649 215 V HA 0.568 4.798 4.120 0.183 0.000 0.275 215 V C 1.372 177.431 176.094 -0.058 0.000 1.281 215 V CA 0.905 63.169 62.300 -0.060 0.000 1.143 215 V CB -0.825 30.965 31.823 -0.055 0.000 0.892 215 V HN 1.063 nan 8.190 nan 0.000 0.441 216 A N 0.577 123.353 122.820 -0.072 0.000 2.567 216 A HA 0.117 4.547 4.320 0.183 0.000 0.240 216 A C 1.357 178.905 177.584 -0.060 0.000 1.053 216 A CA 0.254 52.247 52.037 -0.073 0.000 0.755 216 A CB 0.145 19.087 19.000 -0.095 0.000 0.978 216 A HN 0.305 nan 8.150 nan 0.000 0.507 217 K N 0.743 121.118 120.400 -0.042 0.000 2.305 217 K HA 0.013 4.443 4.320 0.183 0.000 0.199 217 K C 1.049 177.637 176.600 -0.019 0.000 1.047 217 K CA 1.501 57.776 56.287 -0.019 0.000 0.976 217 K CB -0.266 32.239 32.500 0.008 0.000 0.765 217 K HN 0.951 nan 8.250 nan 0.000 0.474 218 T N -3.237 111.286 114.554 -0.052 0.000 2.916 218 T HA 0.492 4.952 4.350 0.183 0.000 0.292 218 T C 1.099 175.732 174.700 -0.111 0.000 1.064 218 T CA -0.845 61.217 62.100 -0.064 0.000 1.011 218 T CB 1.425 70.252 68.868 -0.068 0.000 1.152 218 T HN -0.104 nan 8.240 nan 0.000 0.510 219 L N 0.728 121.898 121.223 -0.088 0.000 2.416 219 L HA 0.269 4.719 4.340 0.183 0.000 0.216 219 L C 3.049 179.864 176.870 -0.091 0.000 1.098 219 L CA 0.545 55.329 54.840 -0.094 0.000 0.840 219 L CB -0.772 41.241 42.059 -0.077 0.000 0.981 219 L HN 0.914 nan 8.230 nan 0.000 0.462 220 A N 1.210 123.958 122.820 -0.120 0.000 1.940 220 A HA -0.264 4.166 4.320 0.183 0.000 0.219 220 A C 2.279 179.563 177.584 -0.501 0.000 1.176 220 A CA 1.945 53.888 52.037 -0.158 0.000 0.631 220 A CB -0.550 18.439 19.000 -0.019 0.000 0.814 220 A HN 0.648 nan 8.150 nan 0.000 0.446 221 Q N -0.258 119.011 119.800 -0.885 0.000 2.437 221 Q HA -0.105 4.345 4.340 0.183 0.000 0.210 221 Q C 1.429 177.216 176.000 -0.356 0.000 0.972 221 Q CA 1.368 56.504 55.803 -1.112 0.000 0.903 221 Q CB -0.360 27.876 28.738 -0.836 0.000 0.967 221 Q HN 0.652 nan 8.270 nan 0.000 0.486 222 K N 0.892 121.195 120.400 -0.162 0.000 2.209 222 K HA -0.078 4.352 4.320 0.183 0.000 0.204 222 K C 2.167 178.811 176.600 0.072 0.000 1.048 222 K CA 0.967 57.272 56.287 0.029 0.000 0.940 222 K CB -0.226 32.389 32.500 0.192 0.000 0.729 222 K HN 0.338 nan 8.250 nan 0.000 0.451 223 A N 1.385 124.227 122.820 0.037 0.000 1.958 223 A HA -0.189 4.241 4.320 0.183 0.000 0.221 223 A C 2.366 180.004 177.584 0.090 0.000 1.178 223 A CA 1.715 53.791 52.037 0.064 0.000 0.642 223 A CB -0.873 18.195 19.000 0.114 0.000 0.816 223 A HN 0.096 nan 8.150 nan 0.000 0.453 224 V N -0.312 119.666 119.914 0.105 0.000 2.380 224 V HA -0.327 3.903 4.120 0.183 0.000 0.251 224 V C 2.971 179.123 176.094 0.097 0.000 1.063 224 V CA 2.063 64.439 62.300 0.128 0.000 1.055 224 V CB -1.212 30.697 31.823 0.144 0.000 0.657 224 V HN 0.659 nan 8.190 nan 0.000 0.455 225 A N -0.556 122.324 122.820 0.099 0.000 2.067 225 A HA 0.075 4.505 4.320 0.183 0.000 0.219 225 A C 2.194 179.899 177.584 0.202 0.000 1.158 225 A CA 1.706 53.828 52.037 0.141 0.000 0.661 225 A CB -0.388 18.695 19.000 0.138 0.000 0.801 225 A HN 0.607 nan 8.150 nan 0.000 0.452 226 A N -2.069 120.826 122.820 0.126 0.000 2.267 226 A HA 0.447 4.877 4.320 0.183 0.000 0.213 226 A C 1.659 179.258 177.584 0.024 0.000 1.192 226 A CA 1.058 53.119 52.037 0.039 0.000 0.851 226 A CB -0.592 18.370 19.000 -0.064 0.000 0.881 226 A HN 1.807 nan 8.150 nan 0.000 0.494 227 G N 0.131 108.961 108.800 0.050 0.000 2.160 227 G HA2 -0.220 3.850 3.960 0.183 0.000 0.244 227 G HA3 -0.220 3.850 3.960 0.183 0.000 0.244 227 G C 0.141 175.064 174.900 0.040 0.000 1.022 227 G CA 0.482 45.608 45.100 0.043 0.000 0.741 227 G HN 1.394 nan 8.290 nan 0.000 0.508 228 I N -2.698 117.904 120.570 0.053 0.000 2.797 228 I HA 0.830 5.111 4.170 0.183 0.000 0.307 228 I C -2.126 174.046 176.117 0.090 0.000 1.033 228 I CA -3.265 58.068 61.300 0.055 0.000 1.071 228 I CB 2.083 40.112 38.000 0.049 0.000 1.255 228 I HN -0.098 nan 8.210 nan 0.000 0.445 229 P HA 0.258 nan 4.420 nan 0.000 0.271 229 P C -0.395 177.002 177.300 0.162 0.000 1.218 229 P CA 0.179 63.341 63.100 0.103 0.000 0.780 229 P CB 0.897 32.622 31.700 0.042 0.000 0.901 230 G N 1.555 110.528 108.800 0.289 0.000 2.519 230 G HA2 0.718 4.788 3.960 0.183 0.000 0.307 230 G HA3 0.718 4.788 3.960 0.183 0.000 0.307 230 G C -1.269 173.837 174.900 0.342 0.000 1.266 230 G CA -0.811 44.485 45.100 0.327 0.000 0.970 230 G HN 0.416 nan 8.290 nan 0.000 0.481 231 I N 0.405 121.114 120.570 0.232 0.000 2.533 231 I HA 0.348 4.628 4.170 0.183 0.000 0.290 231 I C -0.414 175.825 176.117 0.204 0.000 1.056 231 I CA -0.711 60.703 61.300 0.189 0.000 1.057 231 I CB 2.526 40.559 38.000 0.056 0.000 1.240 231 I HN 0.394 nan 8.210 nan 0.000 0.423 232 Q N 5.017 124.960 119.800 0.239 0.000 2.257 232 Q HA 0.643 5.093 4.340 0.183 0.000 0.255 232 Q C -1.745 174.392 176.000 0.227 0.000 0.920 232 Q CA -0.429 55.497 55.803 0.205 0.000 0.927 232 Q CB 2.595 31.453 28.738 0.200 0.000 1.229 232 Q HN 0.600 nan 8.270 nan 0.000 0.433 233 V N 3.462 123.504 119.914 0.213 0.000 2.823 233 V HA 0.221 4.451 4.120 0.183 0.000 0.312 233 V C -1.089 175.114 176.094 0.182 0.000 1.072 233 V CA -0.815 61.634 62.300 0.248 0.000 0.937 233 V CB 2.145 34.137 31.823 0.282 0.000 1.013 233 V HN 0.935 nan 8.190 nan 0.000 0.430 234 D N 3.826 124.310 120.400 0.140 0.000 2.368 234 D HA 0.168 4.918 4.640 0.183 0.000 0.268 234 D C 1.071 177.446 176.300 0.124 0.000 1.298 234 D CA 0.902 54.970 54.000 0.114 0.000 0.938 234 D CB 1.384 42.208 40.800 0.040 0.000 1.101 234 D HN 0.741 nan 8.370 nan 0.000 0.509 235 G N 3.538 112.436 108.800 0.162 0.000 2.920 235 G HA2 -0.085 3.985 3.960 0.183 0.000 0.208 235 G HA3 -0.085 3.985 3.960 0.183 0.000 0.208 235 G C 1.055 176.030 174.900 0.126 0.000 1.159 235 G CA -0.026 45.157 45.100 0.138 0.000 0.784 235 G HN 0.446 nan 8.290 nan 0.000 0.535 236 M N 0.689 120.379 119.600 0.149 0.000 2.383 236 M HA 0.238 4.828 4.480 0.183 0.000 0.247 236 M C -0.448 175.886 176.300 0.057 0.000 1.117 236 M CA -0.223 55.155 55.300 0.130 0.000 0.995 236 M CB 0.390 33.110 32.600 0.201 0.000 1.480 236 M HN 0.023 nan 8.290 nan 0.000 0.485 237 D N 1.252 121.670 120.400 0.029 0.000 2.461 237 D HA 0.314 5.064 4.640 0.183 0.000 0.240 237 D C -2.111 174.159 176.300 -0.051 0.000 1.094 237 D CA -1.904 52.084 54.000 -0.020 0.000 0.868 237 D CB 2.200 42.976 40.800 -0.040 0.000 1.062 237 D HN -0.083 nan 8.370 nan 0.000 0.530 238 P HA -0.055 nan 4.420 nan 0.000 0.218 238 P C 1.614 178.840 177.300 -0.124 0.000 1.149 238 P CA 0.748 63.699 63.100 -0.250 0.000 0.817 238 P CB 0.461 31.731 31.700 -0.717 0.000 0.785 239 L N -1.338 119.834 121.223 -0.085 0.000 2.131 239 L HA -0.036 4.414 4.340 0.183 0.000 0.206 239 L C 2.485 179.417 176.870 0.103 0.000 1.087 239 L CA 1.247 56.091 54.840 0.007 0.000 0.767 239 L CB -1.142 40.868 42.059 -0.082 0.000 0.917 239 L HN -0.059 nan 8.230 nan 0.000 0.441 240 A N 0.020 122.847 122.820 0.012 0.000 1.877 240 A HA -0.153 4.277 4.320 0.183 0.000 0.216 240 A C 2.330 180.089 177.584 0.292 0.000 1.186 240 A CA 1.805 53.885 52.037 0.071 0.000 0.620 240 A CB -0.806 18.107 19.000 -0.145 0.000 0.822 240 A HN 0.177 nan 8.150 nan 0.000 0.443 241 V N -1.402 118.620 119.914 0.180 0.000 2.261 241 V HA -0.291 3.939 4.120 0.183 0.000 0.246 241 V C 2.352 178.554 176.094 0.181 0.000 1.047 241 V CA 2.152 64.557 62.300 0.174 0.000 1.015 241 V CB -1.111 30.785 31.823 0.121 0.000 0.642 241 V HN 0.708 nan 8.190 nan 0.000 0.446 242 Y N 1.491 121.843 120.300 0.085 0.000 2.114 242 Y HA -0.312 4.346 4.550 0.181 0.000 0.282 242 Y C 2.392 178.359 175.900 0.111 0.000 1.165 242 Y CA 1.993 60.151 58.100 0.097 0.000 1.148 242 Y CB -0.572 37.947 38.460 0.098 0.000 0.972 242 Y HN 0.153 nan 8.280 nan 0.000 0.504 243 A N 0.334 123.309 122.820 0.258 0.000 1.933 243 A HA -0.101 4.329 4.320 0.183 0.000 0.218 243 A C 2.398 179.988 177.584 0.009 0.000 1.175 243 A CA 1.849 53.996 52.037 0.183 0.000 0.628 243 A CB -1.474 17.774 19.000 0.414 0.000 0.814 243 A HN 0.640 nan 8.150 nan 0.000 0.444 244 A N -0.617 122.236 122.820 0.056 0.000 1.873 244 A HA 0.032 4.462 4.320 0.183 0.000 0.215 244 A C 2.217 179.742 177.584 -0.098 0.000 1.186 244 A CA 1.731 53.729 52.037 -0.066 0.000 0.616 244 A CB -0.869 18.144 19.000 0.021 0.000 0.823 244 A HN 0.376 nan 8.150 nan 0.000 0.442 245 V N 0.369 120.221 119.914 -0.104 0.000 2.358 245 V HA -0.251 3.979 4.120 0.183 0.000 0.246 245 V C 2.521 178.488 176.094 -0.213 0.000 1.047 245 V CA 2.333 64.548 62.300 -0.143 0.000 1.035 245 V CB -0.698 31.056 31.823 -0.114 0.000 0.658 245 V HN 0.734 nan 8.190 nan 0.000 0.452 246 K N 0.809 121.010 120.400 -0.331 0.000 2.032 246 K HA -0.225 4.205 4.320 0.183 0.000 0.209 246 K C 2.155 178.646 176.600 -0.182 0.000 1.048 246 K CA 1.902 57.993 56.287 -0.326 0.000 0.927 246 K CB -0.450 31.767 32.500 -0.472 0.000 0.712 246 K HN 0.394 nan 8.250 nan 0.000 0.441 247 A N 0.859 123.587 122.820 -0.152 0.000 1.902 247 A HA -0.095 4.335 4.320 0.183 0.000 0.217 247 A C 2.373 179.893 177.584 -0.106 0.000 1.181 247 A CA 1.934 53.902 52.037 -0.116 0.000 0.623 247 A CB -0.966 17.956 19.000 -0.131 0.000 0.818 247 A HN 0.531 nan 8.150 nan 0.000 0.443 248 A N -0.445 122.307 122.820 -0.113 0.000 1.902 248 A HA -0.170 4.260 4.320 0.183 0.000 0.217 248 A C 2.262 179.783 177.584 -0.105 0.000 1.181 248 A CA 1.736 53.714 52.037 -0.099 0.000 0.623 248 A CB -0.504 18.436 19.000 -0.100 0.000 0.818 248 A HN 0.553 nan 8.150 nan 0.000 0.443 249 R N -0.270 120.157 120.500 -0.122 0.000 2.073 249 R HA -0.173 4.277 4.340 0.183 0.000 0.234 249 R C 2.064 178.311 176.300 -0.089 0.000 1.134 249 R CA 1.853 57.884 56.100 -0.115 0.000 0.952 249 R CB -0.279 29.942 30.300 -0.130 0.000 0.850 249 R HN 0.670 nan 8.270 nan 0.000 0.433 250 E N -0.215 119.934 120.200 -0.084 0.000 2.058 250 E HA -0.244 4.216 4.350 0.183 0.000 0.194 250 E C 2.114 178.682 176.600 -0.054 0.000 0.997 250 E CA 1.519 57.881 56.400 -0.062 0.000 0.801 250 E CB -0.103 29.564 29.700 -0.056 0.000 0.746 250 E HN 0.259 nan 8.360 nan 0.000 0.450 251 R N 0.550 121.015 120.500 -0.058 0.000 2.073 251 R HA -0.162 4.288 4.340 0.183 0.000 0.234 251 R C 2.221 178.494 176.300 -0.045 0.000 1.134 251 R CA 1.462 57.533 56.100 -0.047 0.000 0.952 251 R CB -0.250 30.022 30.300 -0.047 0.000 0.850 251 R HN 0.169 nan 8.270 nan 0.000 0.433 252 A N 1.845 124.631 122.820 -0.057 0.000 1.858 252 A HA -0.155 4.275 4.320 0.183 0.000 0.216 252 A C 2.205 179.760 177.584 -0.049 0.000 1.190 252 A CA 1.722 53.724 52.037 -0.058 0.000 0.617 252 A CB -0.776 18.173 19.000 -0.085 0.000 0.827 252 A HN 0.617 nan 8.150 nan 0.000 0.443 253 I N -3.829 116.711 120.570 -0.051 0.000 2.916 253 I HA -0.031 4.249 4.170 0.183 0.000 0.267 253 I C 0.887 176.985 176.117 -0.032 0.000 1.263 253 I CA 1.409 62.684 61.300 -0.042 0.000 1.471 253 I CB -0.250 37.724 38.000 -0.043 0.000 1.089 253 I HN 0.096 nan 8.210 nan 0.000 0.468 254 N N 1.338 120.020 118.700 -0.031 0.000 2.214 254 N HA 0.188 5.038 4.740 0.183 0.000 0.214 254 N C 1.127 176.625 175.510 -0.020 0.000 1.132 254 N CA 0.875 53.910 53.050 -0.024 0.000 0.856 254 N CB 1.258 39.731 38.487 -0.024 0.000 1.020 254 N HN 0.625 nan 8.380 nan 0.000 0.509 255 G N 1.159 109.946 108.800 -0.021 0.000 2.148 255 G HA2 -0.207 3.863 3.960 0.183 0.000 0.203 255 G HA3 -0.207 3.863 3.960 0.183 0.000 0.203 255 G C 0.498 175.391 174.900 -0.012 0.000 0.993 255 G CA -0.185 44.906 45.100 -0.015 0.000 0.661 255 G HN 0.386 nan 8.290 nan 0.000 0.518 256 E N 0.007 120.198 120.200 -0.016 0.000 2.481 256 E HA 0.427 4.887 4.350 0.183 0.000 0.198 256 E C 1.443 178.038 176.600 -0.008 0.000 1.027 256 E CA 0.384 56.776 56.400 -0.013 0.000 0.900 256 E CB 0.710 30.399 29.700 -0.018 0.000 0.993 256 E HN 1.494 nan 8.360 nan 0.000 0.482 257 G N 2.146 110.941 108.800 -0.008 0.000 2.610 257 G HA2 -0.180 3.890 3.960 0.183 0.000 0.304 257 G HA3 -0.180 3.890 3.960 0.183 0.000 0.304 257 G C -2.939 171.960 174.900 -0.000 0.000 1.309 257 G CA -1.028 44.075 45.100 0.004 0.000 0.906 257 G HN -0.062 nan 8.290 nan 0.000 0.521 258 P HA 0.604 nan 4.420 nan 0.000 0.279 258 P C -0.287 177.048 177.300 0.058 0.000 1.276 258 P CA -0.087 63.039 63.100 0.043 0.000 0.801 258 P CB 1.230 33.047 31.700 0.195 0.000 1.127 259 T N 0.329 114.922 114.554 0.066 0.000 2.916 259 T HA 0.493 4.953 4.350 0.183 0.000 0.305 259 T C -1.102 173.681 174.700 0.138 0.000 1.119 259 T CA -0.343 61.800 62.100 0.072 0.000 1.008 259 T CB 0.989 69.862 68.868 0.009 0.000 1.129 259 T HN 0.199 nan 8.240 nan 0.000 0.480 260 L N 3.258 124.567 121.223 0.143 0.000 2.307 260 L HA 0.740 5.190 4.340 0.183 0.000 0.284 260 L C -1.400 175.554 176.870 0.141 0.000 1.023 260 L CA -0.465 54.478 54.840 0.171 0.000 0.810 260 L CB 0.630 42.780 42.059 0.152 0.000 1.231 260 L HN 0.637 nan 8.230 nan 0.000 0.423 261 I N 4.561 125.213 120.570 0.137 0.000 2.418 261 I HA 0.383 4.663 4.170 0.183 0.000 0.287 261 I C -0.556 175.649 176.117 0.146 0.000 1.008 261 I CA -0.497 60.875 61.300 0.119 0.000 1.104 261 I CB 1.885 39.929 38.000 0.074 0.000 1.264 261 I HN 0.616 nan 8.210 nan 0.000 0.438 262 E N 5.833 126.118 120.200 0.141 0.000 2.133 262 E HA 0.361 4.821 4.350 0.183 0.000 0.274 262 E C -0.801 175.878 176.600 0.132 0.000 0.930 262 E CA -0.542 55.936 56.400 0.130 0.000 0.770 262 E CB 1.288 31.047 29.700 0.099 0.000 1.104 262 E HN 0.642 nan 8.360 nan 0.000 0.403 263 T N 2.232 116.862 114.554 0.126 0.000 2.829 263 T HA 0.412 4.872 4.350 0.183 0.000 0.282 263 T C 0.230 174.996 174.700 0.111 0.000 0.990 263 T CA -0.853 61.324 62.100 0.128 0.000 1.028 263 T CB 0.679 69.622 68.868 0.125 0.000 0.951 263 T HN 0.388 nan 8.240 nan 0.000 0.460 264 L N 4.232 125.544 121.223 0.147 0.000 2.282 264 L HA 0.479 4.929 4.340 0.183 0.000 0.287 264 L C 0.677 177.669 176.870 0.204 0.000 1.075 264 L CA -0.812 54.139 54.840 0.185 0.000 0.839 264 L CB -0.337 41.887 42.059 0.275 0.000 1.219 264 L HN 0.990 nan 8.230 nan 0.000 0.434 265 C N 1.067 120.374 119.300 0.012 0.000 3.312 265 C HA 0.778 5.348 4.460 0.183 0.000 0.368 265 C C -0.698 174.046 174.990 -0.409 0.000 2.465 265 C CA -1.107 57.879 59.018 -0.054 0.000 1.359 265 C CB 1.897 29.625 27.740 -0.020 0.000 2.896 265 C HN 0.572 nan 8.230 nan 0.000 0.470 266 F N 0.701 120.332 119.950 -0.531 0.000 2.678 266 F HA 0.654 5.287 4.527 0.178 0.000 0.308 266 F C -0.894 174.619 175.800 -0.479 0.000 1.118 266 F CA -0.560 57.054 58.000 -0.644 0.000 0.959 266 F CB 1.511 40.030 39.000 -0.802 0.000 1.305 266 F HN 0.885 nan 8.300 nan 0.000 0.443 267 R N 3.087 123.166 120.500 -0.702 0.000 2.343 267 R HA 0.432 4.882 4.340 0.183 0.000 0.320 267 R C -0.973 175.160 176.300 -0.279 0.000 0.956 267 R CA -0.533 55.311 56.100 -0.426 0.000 0.836 267 R CB 0.652 30.770 30.300 -0.305 0.000 1.151 267 R HN 0.595 nan 8.270 nan 0.000 0.450 268 Y N 1.636 121.996 120.300 0.100 0.000 2.509 268 Y HA 0.141 4.802 4.550 0.185 0.000 0.293 268 Y C 1.480 177.421 175.900 0.070 0.000 1.133 268 Y CA 0.710 58.920 58.100 0.185 0.000 1.283 268 Y CB -0.124 38.446 38.460 0.184 0.000 1.001 268 Y HN 0.851 nan 8.280 nan 0.000 0.555 269 G N -0.595 108.277 108.800 0.119 0.000 2.705 269 G HA2 0.509 4.579 3.960 0.183 0.000 0.299 269 G HA3 0.509 4.579 3.960 0.183 0.000 0.299 269 G C -2.563 172.320 174.900 -0.028 0.000 1.315 269 G CA -1.510 43.624 45.100 0.056 0.000 1.045 269 G HN -0.152 nan 8.290 nan 0.000 0.517 270 P HA 0.168 nan 4.420 nan 0.000 0.275 270 P C 0.369 177.639 177.300 -0.051 0.000 1.266 270 P CA -0.203 62.871 63.100 -0.043 0.000 0.793 270 P CB 0.714 32.400 31.700 -0.023 0.000 1.074 271 H N -0.432 118.578 119.070 -0.099 0.000 2.270 271 H HA -0.069 4.597 4.556 0.182 0.000 0.299 271 H C 0.678 175.953 175.328 -0.088 0.000 1.077 271 H CA 2.405 58.407 56.048 -0.076 0.000 1.294 271 H CB -0.392 29.343 29.762 -0.045 0.000 1.371 271 H HN 0.487 nan 8.280 nan 0.000 0.491 272 T N -3.645 110.692 114.554 -0.362 0.000 2.669 272 T HA 0.317 4.777 4.350 0.183 0.000 0.283 272 T C 0.594 175.191 174.700 -0.171 0.000 1.019 272 T CA -0.737 61.125 62.100 -0.396 0.000 1.039 272 T CB 1.150 69.744 68.868 -0.456 0.000 1.374 272 T HN 0.141 nan 8.240 nan 0.000 0.523 273 M N 0.794 120.306 119.600 -0.145 0.000 2.453 273 M HA 0.302 4.892 4.480 0.183 0.000 0.239 273 M C 1.458 177.746 176.300 -0.019 0.000 1.151 273 M CA 0.019 55.292 55.300 -0.045 0.000 0.989 273 M CB -0.675 31.923 32.600 -0.003 0.000 1.548 273 M HN 0.628 nan 8.290 nan 0.000 0.479 274 S N 0.181 115.874 115.700 -0.011 0.000 2.458 274 S HA 0.219 4.799 4.470 0.183 0.000 0.223 274 S C 1.755 176.371 174.600 0.026 0.000 1.019 274 S CA 1.075 59.290 58.200 0.026 0.000 0.937 274 S CB 0.458 63.698 63.200 0.066 0.000 0.788 274 S HN 0.671 nan 8.310 nan 0.000 0.511 275 G N -0.248 108.568 108.800 0.026 0.000 2.445 275 G HA2 0.160 4.230 3.960 0.183 0.000 0.204 275 G HA3 0.160 4.230 3.960 0.183 0.000 0.204 275 G C -0.345 174.566 174.900 0.018 0.000 1.542 275 G CA -0.104 45.012 45.100 0.026 0.000 0.584 275 G HN 0.314 nan 8.290 nan 0.000 1.127 284 K N 0.449 120.894 120.400 0.074 0.000 2.097 284 K HA 0.325 4.755 4.320 0.183 0.000 0.205 284 K C 2.053 178.695 176.600 0.071 0.000 1.050 284 K CA 2.410 58.737 56.287 0.067 0.000 0.938 284 K CB -1.515 31.012 32.500 0.044 0.000 0.718 284 K HN 1.474 nan 8.250 nan 0.000 0.442 285 E N 0.215 120.456 120.200 0.068 0.000 2.152 285 E HA 0.266 4.726 4.350 0.183 0.000 0.192 285 E C 2.490 179.135 176.600 0.073 0.000 0.983 285 E CA 1.417 57.850 56.400 0.056 0.000 0.818 285 E CB -1.191 28.537 29.700 0.046 0.000 0.758 285 E HN 0.870 nan 8.360 nan 0.000 0.467 286 L N 0.356 121.655 121.223 0.125 0.000 2.217 286 L HA 0.336 4.786 4.340 0.183 0.000 0.211 286 L C 2.688 179.651 176.870 0.155 0.000 1.107 286 L CA 2.517 57.466 54.840 0.182 0.000 0.783 286 L CB -1.778 40.457 42.059 0.294 0.000 0.919 286 L HN 0.681 nan 8.230 nan 0.000 0.442 287 E N 0.320 120.627 120.200 0.177 0.000 2.107 287 E HA -0.249 4.211 4.350 0.183 0.000 0.191 287 E C 2.021 178.681 176.600 0.100 0.000 0.982 287 E CA 1.294 57.814 56.400 0.199 0.000 0.809 287 E CB -0.909 28.941 29.700 0.250 0.000 0.756 287 E HN 0.835 nan 8.360 nan 0.000 0.459 288 N N 0.308 119.041 118.700 0.055 0.000 2.142 288 N HA -0.110 4.740 4.740 0.183 0.000 0.186 288 N C 1.822 177.323 175.510 -0.015 0.000 1.023 288 N CA 1.411 54.465 53.050 0.007 0.000 0.852 288 N CB -0.365 38.124 38.487 0.003 0.000 0.998 288 N HN 0.752 nan 8.380 nan 0.000 0.424 289 E N -0.112 120.071 120.200 -0.028 0.000 2.048 289 E HA -0.221 4.240 4.350 0.183 0.000 0.202 289 E C 1.307 177.802 176.600 -0.175 0.000 1.021 289 E CA 1.500 57.830 56.400 -0.117 0.000 0.825 289 E CB -0.300 29.315 29.700 -0.142 0.000 0.756 289 E HN 0.431 nan 8.360 nan 0.000 0.454 290 W N 0.183 121.353 121.300 -0.217 0.000 2.595 290 W HA 0.107 4.867 4.660 0.167 0.000 0.257 290 W C 2.427 179.019 176.519 0.122 0.000 1.267 290 W CA 0.780 58.017 57.345 -0.180 0.000 1.300 290 W CB -0.089 28.940 29.460 -0.718 0.000 1.120 290 W HN 0.259 nan 8.180 nan 0.000 0.618 291 A N 0.495 123.442 122.820 0.211 0.000 1.972 291 A HA -0.205 4.225 4.320 0.183 0.000 0.219 291 A C 1.824 179.426 177.584 0.031 0.000 1.169 291 A CA 1.588 53.610 52.037 -0.024 0.000 0.635 291 A CB -0.474 18.402 19.000 -0.206 0.000 0.810 291 A HN 0.290 nan 8.150 nan 0.000 0.446 292 K N -0.049 120.359 120.400 0.014 0.000 2.365 292 K HA -0.017 4.413 4.320 0.183 0.000 0.199 292 K C 1.327 177.940 176.600 0.021 0.000 1.045 292 K CA 1.081 57.366 56.287 -0.003 0.000 0.962 292 K CB 0.033 32.507 32.500 -0.044 0.000 0.759 292 K HN 0.428 nan 8.250 nan 0.000 0.469 293 K N 1.025 121.457 120.400 0.053 0.000 2.404 293 K HA 0.003 4.433 4.320 0.183 0.000 0.194 293 K C -0.109 176.593 176.600 0.170 0.000 1.023 293 K CA -0.120 56.205 56.287 0.062 0.000 1.094 293 K CB 0.092 32.576 32.500 -0.027 0.000 0.841 293 K HN 0.070 nan 8.250 nan 0.000 0.523 294 D N 3.065 123.609 120.400 0.241 0.000 2.923 294 D HA -0.090 4.660 4.640 0.183 0.000 0.220 294 D C -1.338 175.066 176.300 0.173 0.000 1.099 294 D CA -1.001 53.166 54.000 0.278 0.000 0.807 294 D CB 1.003 41.946 40.800 0.238 0.000 1.155 294 D HN 0.021 nan 8.370 nan 0.000 0.524 295 P HA -0.156 nan 4.420 nan 0.000 0.218 295 P C 1.978 179.324 177.300 0.077 0.000 1.148 295 P CA 0.810 63.957 63.100 0.080 0.000 0.822 295 P CB 0.206 31.922 31.700 0.026 0.000 0.784 296 L N -0.862 120.413 121.223 0.086 0.000 2.042 296 L HA -0.147 4.303 4.340 0.183 0.000 0.210 296 L C 2.684 179.609 176.870 0.092 0.000 1.076 296 L CA 1.404 56.291 54.840 0.077 0.000 0.749 296 L CB -1.189 40.923 42.059 0.088 0.000 0.893 296 L HN -0.128 nan 8.230 nan 0.000 0.432 297 V N 0.749 120.721 119.914 0.097 0.000 2.233 297 V HA -0.317 3.913 4.120 0.183 0.000 0.247 297 V C 2.706 178.850 176.094 0.083 0.000 1.050 297 V CA 2.473 64.822 62.300 0.083 0.000 1.010 297 V CB -0.800 31.066 31.823 0.071 0.000 0.637 297 V HN 0.607 nan 8.190 nan 0.000 0.444 298 R N -0.688 119.868 120.500 0.094 0.000 2.115 298 R HA -0.138 4.312 4.340 0.183 0.000 0.230 298 R C 2.233 178.616 176.300 0.138 0.000 1.111 298 R CA 1.891 58.047 56.100 0.094 0.000 0.976 298 R CB -0.710 29.633 30.300 0.073 0.000 0.870 298 R HN 0.413 nan 8.270 nan 0.000 0.445 299 F N 2.032 121.969 119.950 -0.022 0.000 2.234 299 F HA 0.113 4.749 4.527 0.181 0.000 0.296 299 F C 2.717 178.494 175.800 -0.039 0.000 1.089 299 F CA 0.826 58.809 58.000 -0.028 0.000 1.343 299 F CB -0.128 38.797 39.000 -0.126 0.000 1.040 299 F HN -0.106 nan 8.300 nan 0.000 0.498 300 R N 0.542 121.039 120.500 -0.005 0.000 2.083 300 R HA -0.207 4.243 4.340 0.183 0.000 0.237 300 R C 2.191 178.482 176.300 -0.015 0.000 1.137 300 R CA 2.026 58.082 56.100 -0.074 0.000 0.951 300 R CB -0.166 30.154 30.300 0.034 0.000 0.851 300 R HN 0.209 nan 8.270 nan 0.000 0.434 301 K N -0.578 119.838 120.400 0.026 0.000 2.057 301 K HA -0.168 4.262 4.320 0.183 0.000 0.206 301 K C 1.927 178.529 176.600 0.003 0.000 1.050 301 K CA 1.586 57.890 56.287 0.029 0.000 0.935 301 K CB -0.345 32.183 32.500 0.046 0.000 0.715 301 K HN 0.133 nan 8.250 nan 0.000 0.439 302 F N 1.907 121.754 119.950 -0.172 0.000 2.095 302 F HA -0.197 4.445 4.527 0.191 0.000 0.298 302 F C 1.695 177.328 175.800 -0.277 0.000 1.104 302 F CA 1.445 59.301 58.000 -0.239 0.000 1.232 302 F CB -0.180 38.613 39.000 -0.345 0.000 0.987 302 F HN -0.097 nan 8.300 nan 0.000 0.475 303 L N -0.167 120.801 121.223 -0.426 0.000 2.072 303 L HA -0.152 4.298 4.340 0.183 0.000 0.205 303 L C 2.412 179.163 176.870 -0.199 0.000 1.079 303 L CA 1.516 56.100 54.840 -0.426 0.000 0.752 303 L CB -0.807 41.071 42.059 -0.301 0.000 0.906 303 L HN 0.178 nan 8.230 nan 0.000 0.436 304 E N 0.303 120.461 120.200 -0.070 0.000 2.110 304 E HA -0.201 4.259 4.350 0.183 0.000 0.193 304 E C 2.180 178.738 176.600 -0.070 0.000 0.988 304 E CA 1.110 57.510 56.400 -0.001 0.000 0.804 304 E CB -0.089 29.646 29.700 0.059 0.000 0.745 304 E HN 0.467 nan 8.360 nan 0.000 0.458 305 A N 0.958 123.704 122.820 -0.123 0.000 2.121 305 A HA -0.126 4.304 4.320 0.183 0.000 0.218 305 A C 1.706 179.186 177.584 -0.173 0.000 1.154 305 A CA 0.990 52.951 52.037 -0.127 0.000 0.679 305 A CB -0.031 18.899 19.000 -0.117 0.000 0.795 305 A HN 0.013 nan 8.150 nan 0.000 0.458 306 K N -1.342 118.906 120.400 -0.253 0.000 2.358 306 K HA 0.263 4.693 4.320 0.183 0.000 0.197 306 K C 0.810 177.322 176.600 -0.146 0.000 1.025 306 K CA 0.386 56.524 56.287 -0.249 0.000 1.104 306 K CB 0.203 32.451 32.500 -0.420 0.000 0.855 306 K HN 0.532 nan 8.250 nan 0.000 0.531 307 G N 1.752 110.492 108.800 -0.100 0.000 2.246 307 G HA2 -0.250 3.820 3.960 0.183 0.000 0.273 307 G HA3 -0.250 3.820 3.960 0.183 0.000 0.273 307 G C 0.333 175.216 174.900 -0.029 0.000 1.055 307 G CA 0.060 45.129 45.100 -0.053 0.000 0.851 307 G HN 0.328 nan 8.290 nan 0.000 0.500 308 L N -1.718 119.499 121.223 -0.011 0.000 2.858 308 L HA 0.419 4.869 4.340 0.183 0.000 0.251 308 L C 0.729 177.732 176.870 0.223 0.000 1.149 308 L CA -0.396 54.475 54.840 0.051 0.000 0.955 308 L CB 0.377 42.430 42.059 -0.011 0.000 1.289 308 L HN 0.460 nan 8.230 nan 0.000 0.542 309 W N 0.497 121.753 121.300 -0.072 0.000 3.167 309 W HA 0.472 5.245 4.660 0.188 0.000 0.324 309 W C -1.149 175.353 176.519 -0.028 0.000 1.230 309 W CA -0.496 56.825 57.345 -0.040 0.000 1.184 309 W CB 2.286 31.720 29.460 -0.042 0.000 1.414 309 W HN -0.127 nan 8.180 nan 0.000 0.551 310 S N 1.189 116.505 115.700 -0.639 0.000 2.550 310 S HA 0.235 4.815 4.470 0.183 0.000 0.270 310 S C 0.180 174.490 174.600 -0.483 0.000 1.145 310 S CA -0.624 57.342 58.200 -0.391 0.000 0.852 310 S CB 2.242 65.278 63.200 -0.273 0.000 1.119 310 S HN 0.642 nan 8.310 nan 0.000 0.465 311 E N 1.019 121.101 120.200 -0.197 0.000 2.114 311 E HA -0.240 4.220 4.350 0.183 0.000 0.199 311 E C 2.374 178.875 176.600 -0.165 0.000 1.008 311 E CA 2.197 58.526 56.400 -0.117 0.000 0.810 311 E CB -0.369 29.302 29.700 -0.047 0.000 0.739 311 E HN 0.893 nan 8.360 nan 0.000 0.456 312 E N 1.338 121.424 120.200 -0.190 0.000 2.072 312 E HA -0.240 4.220 4.350 0.183 0.000 0.191 312 E C 1.701 178.169 176.600 -0.219 0.000 0.985 312 E CA 1.482 57.785 56.400 -0.161 0.000 0.801 312 E CB -0.666 28.955 29.700 -0.132 0.000 0.750 312 E HN 0.400 nan 8.360 nan 0.000 0.452 313 E N -0.404 119.561 120.200 -0.391 0.000 2.077 313 E HA -0.177 4.283 4.350 0.183 0.000 0.193 313 E C 2.291 178.630 176.600 -0.435 0.000 0.989 313 E CA 1.228 57.327 56.400 -0.502 0.000 0.800 313 E CB -0.065 29.117 29.700 -0.863 0.000 0.746 313 E HN 0.699 nan 8.360 nan 0.000 0.452 314 E N 0.721 120.640 120.200 -0.469 0.000 2.051 314 E HA -0.202 4.258 4.350 0.183 0.000 0.192 314 E C 1.844 178.482 176.600 0.062 0.000 0.991 314 E CA 1.152 57.579 56.400 0.045 0.000 0.799 314 E CB 0.130 29.981 29.700 0.252 0.000 0.748 314 E HN 0.097 nan 8.360 nan 0.000 0.449 315 N N 0.830 119.524 118.700 -0.011 0.000 2.166 315 N HA -0.131 4.720 4.740 0.183 0.000 0.186 315 N C 1.406 176.923 175.510 0.012 0.000 1.019 315 N CA 0.980 54.035 53.050 0.008 0.000 0.856 315 N CB -0.422 38.057 38.487 -0.014 0.000 0.993 315 N HN 0.202 nan 8.380 nan 0.000 0.426 316 N N 0.361 119.055 118.700 -0.011 0.000 2.120 316 N HA -0.076 4.774 4.740 0.183 0.000 0.188 316 N C 1.833 177.381 175.510 0.063 0.000 1.024 316 N CA 0.571 53.627 53.050 0.010 0.000 0.852 316 N CB -0.551 37.924 38.487 -0.019 0.000 1.003 316 N HN 0.038 nan 8.380 nan 0.000 0.424 317 V N 1.578 121.554 119.914 0.103 0.000 2.358 317 V HA -0.141 4.089 4.120 0.183 0.000 0.246 317 V C 2.228 178.411 176.094 0.147 0.000 1.047 317 V CA 1.054 63.469 62.300 0.192 0.000 1.035 317 V CB -0.406 31.596 31.823 0.297 0.000 0.658 317 V HN 0.226 nan 8.190 nan 0.000 0.452 318 I N -0.275 120.358 120.570 0.106 0.000 2.163 318 I HA -0.222 4.058 4.170 0.183 0.000 0.243 318 I C 2.682 178.805 176.117 0.011 0.000 1.085 318 I CA 1.447 62.776 61.300 0.049 0.000 1.347 318 I CB -0.396 37.637 38.000 0.055 0.000 1.044 318 I HN 0.297 nan 8.210 nan 0.000 0.408 319 E N 0.367 120.582 120.200 0.025 0.000 2.072 319 E HA -0.257 4.203 4.350 0.183 0.000 0.191 319 E C 1.988 178.600 176.600 0.021 0.000 0.985 319 E CA 0.990 57.399 56.400 0.015 0.000 0.801 319 E CB -0.408 29.302 29.700 0.017 0.000 0.750 319 E HN 0.531 nan 8.360 nan 0.000 0.452 320 Q N 0.380 120.213 119.800 0.054 0.000 2.112 320 Q HA -0.192 4.258 4.340 0.183 0.000 0.206 320 Q C 2.004 178.036 176.000 0.054 0.000 0.987 320 Q CA 1.889 57.747 55.803 0.093 0.000 0.858 320 Q CB -0.093 28.746 28.738 0.168 0.000 0.905 320 Q HN 0.209 nan 8.270 nan 0.000 0.420 321 A N 0.967 123.741 122.820 -0.076 0.000 1.877 321 A HA -0.203 4.227 4.320 0.183 0.000 0.216 321 A C 2.002 179.450 177.584 -0.226 0.000 1.186 321 A CA 1.722 53.486 52.037 -0.455 0.000 0.620 321 A CB -0.418 18.131 19.000 -0.752 0.000 0.822 321 A HN 0.364 nan 8.150 nan 0.000 0.443 322 K N -0.598 119.733 120.400 -0.116 0.000 2.063 322 K HA -0.130 4.300 4.320 0.183 0.000 0.208 322 K C 2.408 178.995 176.600 -0.022 0.000 1.048 322 K CA 1.716 57.968 56.287 -0.060 0.000 0.928 322 K CB -0.299 32.179 32.500 -0.036 0.000 0.713 322 K HN 0.623 nan 8.250 nan 0.000 0.442 323 E N 1.750 121.947 120.200 -0.005 0.000 2.077 323 E HA -0.230 4.230 4.350 0.183 0.000 0.193 323 E C 1.751 178.371 176.600 0.034 0.000 0.989 323 E CA 1.629 58.039 56.400 0.017 0.000 0.800 323 E CB -0.587 29.128 29.700 0.026 0.000 0.746 323 E HN 0.506 nan 8.360 nan 0.000 0.452 324 E N -0.547 119.681 120.200 0.046 0.000 2.150 324 E HA -0.010 4.450 4.350 0.183 0.000 0.193 324 E C 2.237 178.889 176.600 0.087 0.000 0.985 324 E CA 0.865 57.312 56.400 0.078 0.000 0.814 324 E CB -0.149 29.642 29.700 0.152 0.000 0.752 324 E HN 0.596 nan 8.360 nan 0.000 0.466 325 I N 1.356 121.972 120.570 0.077 0.000 2.202 325 I HA -0.269 4.011 4.170 0.183 0.000 0.242 325 I C 2.893 179.117 176.117 0.177 0.000 1.091 325 I CA 1.579 62.991 61.300 0.186 0.000 1.368 325 I CB -0.377 37.700 38.000 0.127 0.000 1.058 325 I HN 0.059 nan 8.210 nan 0.000 0.410 326 K N 1.277 121.721 120.400 0.073 0.000 2.044 326 K HA -0.244 4.186 4.320 0.183 0.000 0.210 326 K C 1.769 178.405 176.600 0.060 0.000 1.049 326 K CA 2.110 58.422 56.287 0.042 0.000 0.927 326 K CB -1.377 31.132 32.500 0.014 0.000 0.713 326 K HN 0.702 nan 8.250 nan 0.000 0.443 327 E N 0.034 120.271 120.200 0.062 0.000 2.106 327 E HA 0.011 4.471 4.350 0.183 0.000 0.192 327 E C 2.407 179.052 176.600 0.076 0.000 0.984 327 E CA 0.786 57.213 56.400 0.045 0.000 0.806 327 E CB -0.332 29.382 29.700 0.023 0.000 0.750 327 E HN 0.497 nan 8.360 nan 0.000 0.458 328 A N 1.638 124.547 122.820 0.148 0.000 1.902 328 A HA -0.140 4.290 4.320 0.183 0.000 0.217 328 A C 2.237 180.045 177.584 0.373 0.000 1.181 328 A CA 1.151 53.330 52.037 0.235 0.000 0.623 328 A CB -0.536 18.566 19.000 0.170 0.000 0.818 328 A HN 0.237 nan 8.150 nan 0.000 0.443 329 I N -0.233 120.546 120.570 0.348 0.000 2.315 329 I HA -0.194 4.086 4.170 0.183 0.000 0.248 329 I C 2.287 178.456 176.117 0.087 0.000 1.117 329 I CA 1.885 63.280 61.300 0.159 0.000 1.404 329 I CB -0.223 37.723 38.000 -0.091 0.000 1.071 329 I HN 0.382 nan 8.210 nan 0.000 0.419 330 K N 0.437 120.872 120.400 0.059 0.000 2.032 330 K HA -0.289 4.141 4.320 0.183 0.000 0.209 330 K C 2.329 178.939 176.600 0.016 0.000 1.048 330 K CA 1.887 58.187 56.287 0.021 0.000 0.927 330 K CB -0.199 32.303 32.500 0.004 0.000 0.712 330 K HN 0.178 nan 8.250 nan 0.000 0.441 331 K N -0.052 120.354 120.400 0.009 0.000 2.103 331 K HA -0.138 4.292 4.320 0.183 0.000 0.207 331 K C 1.905 178.542 176.600 0.061 0.000 1.048 331 K CA 1.258 57.507 56.287 -0.064 0.000 0.930 331 K CB -0.147 32.194 32.500 -0.265 0.000 0.716 331 K HN 0.284 nan 8.250 nan 0.000 0.444 332 A N 1.393 124.328 122.820 0.191 0.000 1.877 332 A HA -0.195 4.235 4.320 0.183 0.000 0.216 332 A C 1.643 179.270 177.584 0.072 0.000 1.186 332 A CA 1.990 54.141 52.037 0.190 0.000 0.620 332 A CB -0.619 18.511 19.000 0.217 0.000 0.822 332 A HN 0.335 nan 8.150 nan 0.000 0.443 333 D N -0.169 120.260 120.400 0.047 0.000 2.158 333 D HA -0.149 4.601 4.640 0.183 0.000 0.197 333 D C 1.648 177.955 176.300 0.012 0.000 0.995 333 D CA 1.534 55.546 54.000 0.020 0.000 0.846 333 D CB -0.308 40.496 40.800 0.007 0.000 0.941 333 D HN 0.683 nan 8.370 nan 0.000 0.456 334 E N -0.158 120.044 120.200 0.003 0.000 2.478 334 E HA -0.003 4.457 4.350 0.183 0.000 0.194 334 E C 0.437 177.027 176.600 -0.017 0.000 1.045 334 E CA -0.009 56.385 56.400 -0.011 0.000 0.868 334 E CB 0.308 29.991 29.700 -0.028 0.000 0.885 334 E HN 0.218 nan 8.360 nan 0.000 0.505 335 T N 0.681 115.224 114.554 -0.019 0.000 2.870 335 T HA 0.209 4.669 4.350 0.183 0.000 0.300 335 T C -2.387 172.299 174.700 -0.022 0.000 0.989 335 T CA -1.853 60.211 62.100 -0.060 0.000 1.139 335 T CB 0.922 69.704 68.868 -0.144 0.000 0.920 335 T HN -0.261 nan 8.240 nan 0.000 0.537 336 P HA 0.175 nan 4.420 nan 0.000 0.267 336 P C 0.016 177.427 177.300 0.186 0.000 1.200 336 P CA -0.395 62.751 63.100 0.076 0.000 0.772 336 P CB 0.411 32.151 31.700 0.067 0.000 0.855 337 K N 1.882 122.370 120.400 0.147 0.000 2.440 337 K HA 0.013 4.443 4.320 0.183 0.000 0.270 337 K C 0.380 177.063 176.600 0.138 0.000 0.980 337 K CA 0.157 56.533 56.287 0.149 0.000 0.953 337 K CB 0.172 32.723 32.500 0.085 0.000 0.925 337 K HN 0.476 nan 8.250 nan 0.000 0.497 338 Q N 1.879 121.709 119.800 0.051 0.000 2.327 338 Q HA 0.101 4.551 4.340 0.183 0.000 0.254 338 Q C -0.699 175.331 176.000 0.051 0.000 0.952 338 Q CA 0.259 56.097 55.803 0.058 0.000 0.884 338 Q CB 0.925 29.637 28.738 -0.044 0.000 1.224 338 Q HN 0.268 nan 8.270 nan 0.000 0.422 339 K N 0.804 121.236 120.400 0.054 0.000 2.208 339 K HA 0.251 4.681 4.320 0.183 0.000 0.247 339 K C 0.568 177.129 176.600 -0.066 0.000 0.953 339 K CA -0.670 55.618 56.287 0.001 0.000 0.837 339 K CB 1.524 34.028 32.500 0.006 0.000 1.131 339 K HN 0.244 nan 8.250 nan 0.000 0.431 340 V N 1.072 120.916 119.914 -0.117 0.000 2.392 340 V HA -0.281 3.949 4.120 0.183 0.000 0.249 340 V C 2.230 178.185 176.094 -0.231 0.000 1.059 340 V CA 2.549 64.693 62.300 -0.261 0.000 1.051 340 V CB -1.052 30.413 31.823 -0.596 0.000 0.658 340 V HN 1.068 nan 8.190 nan 0.000 0.455 341 T N -2.434 112.005 114.554 -0.192 0.000 2.833 341 T HA -0.213 4.247 4.350 0.183 0.000 0.269 341 T C 1.500 176.181 174.700 -0.032 0.000 1.054 341 T CA 1.478 63.450 62.100 -0.213 0.000 1.135 341 T CB -0.426 68.174 68.868 -0.447 0.000 0.869 341 T HN 0.448 nan 8.240 nan 0.000 0.466 342 D N 1.834 122.187 120.400 -0.080 0.000 2.097 342 D HA -0.021 4.729 4.640 0.183 0.000 0.195 342 D C 2.210 178.326 176.300 -0.306 0.000 0.989 342 D CA 0.974 54.866 54.000 -0.180 0.000 0.827 342 D CB -0.398 40.288 40.800 -0.190 0.000 0.966 342 D HN 0.376 nan 8.370 nan 0.000 0.456 343 L N 0.480 121.549 121.223 -0.257 0.000 2.083 343 L HA -0.118 4.332 4.340 0.183 0.000 0.209 343 L C 2.605 179.392 176.870 -0.137 0.000 1.083 343 L CA 0.671 55.373 54.840 -0.230 0.000 0.752 343 L CB -0.388 41.568 42.059 -0.171 0.000 0.899 343 L HN 0.008 nan 8.230 nan 0.000 0.433 344 I N -0.624 119.904 120.570 -0.071 0.000 2.179 344 I HA -0.273 4.007 4.170 0.183 0.000 0.242 344 I C 2.631 178.785 176.117 0.061 0.000 1.088 344 I CA 1.185 62.505 61.300 0.033 0.000 1.357 344 I CB -0.275 37.805 38.000 0.134 0.000 1.051 344 I HN 0.134 nan 8.210 nan 0.000 0.409 345 S N 0.876 116.613 115.700 0.061 0.000 2.419 345 S HA -0.081 4.499 4.470 0.183 0.000 0.233 345 S C 1.747 176.329 174.600 -0.030 0.000 1.016 345 S CA 1.198 59.410 58.200 0.021 0.000 0.974 345 S CB -0.339 62.886 63.200 0.041 0.000 0.786 345 S HN 0.543 nan 8.310 nan 0.000 0.492 346 I N -2.723 117.792 120.570 -0.091 0.000 3.812 346 I HA 0.195 4.475 4.170 0.183 0.000 0.320 346 I C 1.531 177.591 176.117 -0.096 0.000 1.276 346 I CA 0.103 61.343 61.300 -0.100 0.000 1.164 346 I CB -0.160 37.733 38.000 -0.178 0.000 1.009 346 I HN 0.111 nan 8.210 nan 0.000 0.431 347 M N 1.136 120.695 119.600 -0.069 0.000 2.236 347 M HA 0.217 4.807 4.480 0.183 0.000 0.266 347 M C 0.156 176.206 176.300 -0.418 0.000 1.070 347 M CA 1.344 56.537 55.300 -0.178 0.000 1.137 347 M CB -0.463 32.134 32.600 -0.005 0.000 1.378 347 M HN 0.245 nan 8.290 nan 0.000 0.426 348 F N -1.576 118.359 119.950 -0.026 0.000 2.664 348 F HA 0.225 4.862 4.527 0.184 0.000 0.317 348 F C 1.363 177.148 175.800 -0.024 0.000 1.108 348 F CA -1.042 56.947 58.000 -0.019 0.000 0.957 348 F CB 0.872 39.863 39.000 -0.015 0.000 1.365 348 F HN -0.086 nan 8.300 nan 0.000 0.475 349 E N 0.698 121.015 120.200 0.196 0.000 2.047 349 E HA -0.033 4.427 4.350 0.183 0.000 0.191 349 E C 0.300 176.945 176.600 0.076 0.000 0.987 349 E CA 1.505 57.964 56.400 0.099 0.000 0.799 349 E CB 0.183 29.930 29.700 0.078 0.000 0.752 349 E HN 0.650 nan 8.360 nan 0.000 0.449 350 E N 0.814 121.064 120.200 0.084 0.000 2.165 350 E HA 0.385 4.845 4.350 0.183 0.000 0.266 350 E C -0.645 175.931 176.600 -0.040 0.000 0.889 350 E CA -0.483 55.922 56.400 0.008 0.000 0.756 350 E CB 0.861 30.553 29.700 -0.015 0.000 1.131 350 E HN 0.213 nan 8.360 nan 0.000 0.411 351 L N 4.111 125.297 121.223 -0.061 0.000 2.513 351 L HA 0.243 4.693 4.340 0.183 0.000 0.272 351 L C -1.661 175.094 176.870 -0.191 0.000 1.187 351 L CA -1.326 53.448 54.840 -0.109 0.000 0.895 351 L CB 0.685 42.690 42.059 -0.090 0.000 1.147 351 L HN 0.561 nan 8.230 nan 0.000 0.483 352 P HA -0.039 nan 4.420 nan 0.000 0.274 352 P C 0.608 177.873 177.300 -0.059 0.000 1.256 352 P CA -0.394 62.570 63.100 -0.227 0.000 0.795 352 P CB 0.671 32.145 31.700 -0.375 0.000 1.038 353 F N 2.064 121.949 119.950 -0.108 0.000 2.120 353 F HA -0.290 4.347 4.527 0.183 0.000 0.300 353 F C 2.044 177.828 175.800 -0.028 0.000 1.095 353 F CA 2.376 60.342 58.000 -0.057 0.000 1.249 353 F CB -0.530 38.443 39.000 -0.045 0.000 0.995 353 F HN 0.298 nan 8.300 nan 0.000 0.480 354 N N 1.054 119.820 118.700 0.110 0.000 2.120 354 N HA -0.222 4.628 4.740 0.183 0.000 0.188 354 N C 1.928 177.414 175.510 -0.040 0.000 1.024 354 N CA 2.016 55.090 53.050 0.041 0.000 0.852 354 N CB -1.132 37.421 38.487 0.110 0.000 1.003 354 N HN 0.442 nan 8.380 nan 0.000 0.424 355 L N 0.322 121.532 121.223 -0.022 0.000 2.156 355 L HA 0.008 4.458 4.340 0.183 0.000 0.208 355 L C 2.581 179.451 176.870 0.000 0.000 1.095 355 L CA 0.853 55.704 54.840 0.018 0.000 0.770 355 L CB -0.226 41.867 42.059 0.056 0.000 0.914 355 L HN 0.145 nan 8.230 nan 0.000 0.439 356 K N 0.198 120.537 120.400 -0.103 0.000 2.009 356 K HA -0.215 4.215 4.320 0.183 0.000 0.210 356 K C 1.947 178.474 176.600 -0.122 0.000 1.049 356 K CA 1.705 57.912 56.287 -0.133 0.000 0.929 356 K CB -0.085 32.283 32.500 -0.221 0.000 0.714 356 K HN 0.362 nan 8.250 nan 0.000 0.440 357 E N 0.628 120.664 120.200 -0.274 0.000 2.058 357 E HA -0.249 4.211 4.350 0.183 0.000 0.194 357 E C 2.175 178.755 176.600 -0.032 0.000 0.997 357 E CA 1.307 57.582 56.400 -0.208 0.000 0.801 357 E CB -0.054 29.482 29.700 -0.273 0.000 0.746 357 E HN 0.366 nan 8.360 nan 0.000 0.450 358 Q N -0.412 119.406 119.800 0.030 0.000 2.245 358 Q HA -0.135 4.315 4.340 0.183 0.000 0.201 358 Q C 1.825 177.956 176.000 0.219 0.000 0.955 358 Q CA 0.792 56.683 55.803 0.147 0.000 0.870 358 Q CB -0.118 28.713 28.738 0.156 0.000 0.945 358 Q HN 0.332 nan 8.270 nan 0.000 0.461 359 Y N 1.947 122.275 120.300 0.047 0.000 2.128 359 Y HA -0.263 4.396 4.550 0.183 0.000 0.284 359 Y C 2.078 178.009 175.900 0.053 0.000 1.154 359 Y CA 1.537 59.666 58.100 0.048 0.000 1.149 359 Y CB 0.251 38.710 38.460 -0.002 0.000 0.976 359 Y HN 0.032 nan 8.280 nan 0.000 0.505 360 E N 0.311 120.617 120.200 0.177 0.000 2.110 360 E HA -0.196 4.264 4.350 0.183 0.000 0.193 360 E C 2.339 178.929 176.600 -0.017 0.000 0.988 360 E CA 1.556 58.001 56.400 0.076 0.000 0.804 360 E CB -0.484 29.244 29.700 0.048 0.000 0.745 360 E HN 0.609 nan 8.360 nan 0.000 0.458 361 I N -0.104 120.450 120.570 -0.027 0.000 2.226 361 I HA -0.289 3.991 4.170 0.183 0.000 0.245 361 I C 2.077 178.055 176.117 -0.233 0.000 1.100 361 I CA 1.292 62.510 61.300 -0.137 0.000 1.374 361 I CB -0.234 37.663 38.000 -0.172 0.000 1.057 361 I HN 0.066 nan 8.210 nan 0.000 0.413 362 Y N 0.271 120.490 120.300 -0.134 0.000 2.448 362 Y HA -0.073 4.587 4.550 0.184 0.000 0.289 362 Y C 2.493 178.269 175.900 -0.207 0.000 1.114 362 Y CA 0.857 58.861 58.100 -0.159 0.000 1.235 362 Y CB -0.137 38.221 38.460 -0.170 0.000 1.045 362 Y HN -0.002 nan 8.280 nan 0.000 0.554 363 K N 0.982 121.281 120.400 -0.169 0.000 2.074 363 K HA -0.273 4.157 4.320 0.183 0.000 0.209 363 K C 2.266 178.815 176.600 -0.086 0.000 1.048 363 K CA 1.974 58.154 56.287 -0.178 0.000 0.926 363 K CB -0.044 32.347 32.500 -0.182 0.000 0.713 363 K HN 0.398 nan 8.250 nan 0.000 0.444 364 E N 1.366 121.517 120.200 -0.082 0.000 2.106 364 E HA -0.177 4.283 4.350 0.183 0.000 0.192 364 E C 1.805 178.358 176.600 -0.077 0.000 0.984 364 E CA 1.547 57.905 56.400 -0.069 0.000 0.806 364 E CB -0.379 29.279 29.700 -0.071 0.000 0.750 364 E HN 0.445 nan 8.360 nan 0.000 0.458 365 K N -0.260 120.073 120.400 -0.112 0.000 2.097 365 K HA -0.104 4.326 4.320 0.183 0.000 0.206 365 K C 2.181 178.754 176.600 -0.045 0.000 1.049 365 K CA 1.467 57.692 56.287 -0.103 0.000 0.933 365 K CB 0.015 32.409 32.500 -0.176 0.000 0.717 365 K HN 0.450 nan 8.250 nan 0.000 0.442 366 E N 0.039 120.222 120.200 -0.030 0.000 2.482 366 E HA -0.071 4.389 4.350 0.183 0.000 0.196 366 E C 1.621 178.212 176.600 -0.014 0.000 1.047 366 E CA 0.725 57.118 56.400 -0.011 0.000 0.869 366 E CB 0.276 29.969 29.700 -0.011 0.000 0.836 366 E HN 0.266 nan 8.360 nan 0.000 0.520 367 S N -0.551 115.136 115.700 -0.022 0.000 2.470 367 S HA 0.161 4.742 4.470 0.183 0.000 0.225 367 S C 0.858 175.451 174.600 -0.012 0.000 1.006 367 S CA 0.598 58.790 58.200 -0.015 0.000 0.934 367 S CB 0.062 63.252 63.200 -0.017 0.000 0.778 367 S HN 0.177 nan 8.310 nan 0.000 0.517 368 K N 0.000 120.391 120.400 -0.015 0.000 2.780 368 K HA 0.000 4.430 4.320 0.183 0.000 0.191 368 K CA 0.000 nan 56.287 nan 0.000 0.838 368 K CB 0.000 nan 32.500 nan 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543