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 3ies_1_A DATA FIRST_RESID 3 DATA SEQUENCE DAKNIKKGPA PFYPLEDGTA GEQLHKAMKR YALVPGTIAF TDAHIEVNIT DATA SEQUENCE YAEYFEMSVR LAEAMKRYGL NTNHRIVVCS ENSLQFFMPV LGALFIGVAV DATA SEQUENCE APANDIYNER ELLNSMNISQ PTVVFVSKKG LQKILNVQKK LPIIQKIIIM DATA SEQUENCE DSKTDYQGFQ SMYTFVTSHL PPGFNEYDFV PESFDRDKTI ALIMNSXXXX DATA SEQUENCE XLPKGVALPH RTACVRFSHA RDPIFGNQII PDTAILSVVP FHHGFGMFTT DATA SEQUENCE LGYLICGFRV VLMYRFEEEL FLRSLQDYKI QSALLVPTLF SFFAKSTLID DATA SEQUENCE KYDLSNLHEI ASGGAPLSKE VGEAVAKRFH LPGIRQGYGL TETTSAILIT DATA SEQUENCE PEGDDKPGAV GKVVPFFEAK VVDLDTGKTL GVNQRGELCV RGPMIMSGYV DATA SEQUENCE NNPEATNALI DKDGWLHSGD IAYWDEDEHF FIVDRL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.336 176.300 0.061 0.000 2.045 3 D CA 0.000 54.032 54.000 0.054 0.000 0.868 3 D CB 0.000 40.836 40.800 0.060 0.000 0.688 4 A N 2.618 125.470 122.820 0.053 0.000 1.948 4 A HA -0.201 4.160 4.320 0.068 0.000 0.220 4 A C 2.066 179.671 177.584 0.034 0.000 1.177 4 A CA 1.998 54.063 52.037 0.047 0.000 0.636 4 A CB -0.135 18.887 19.000 0.038 0.000 0.815 4 A HN 0.360 nan 8.150 nan 0.000 0.449 5 K N -0.124 120.303 120.400 0.046 0.000 2.281 5 K HA -0.088 4.273 4.320 0.068 0.000 0.203 5 K C 1.224 177.858 176.600 0.056 0.000 1.046 5 K CA 1.697 58.015 56.287 0.050 0.000 0.938 5 K CB -0.960 31.588 32.500 0.081 0.000 0.737 5 K HN 0.852 nan 8.250 nan 0.000 0.458 6 N N -0.404 118.351 118.700 0.090 0.000 2.230 6 N HA 0.182 4.962 4.740 0.068 0.000 0.202 6 N C -0.720 174.790 175.510 0.001 0.000 1.119 6 N CA -0.230 52.926 53.050 0.178 0.000 0.851 6 N CB 0.446 39.101 38.487 0.280 0.000 0.990 6 N HN 0.156 nan 8.380 nan 0.000 0.497 7 I N 2.095 122.633 120.570 -0.053 0.000 2.328 7 I HA 0.196 4.407 4.170 0.068 0.000 0.287 7 I C -0.115 175.928 176.117 -0.123 0.000 1.012 7 I CA -0.534 60.752 61.300 -0.023 0.000 1.195 7 I CB 0.937 39.003 38.000 0.110 0.000 1.350 7 I HN -0.156 nan 8.210 nan 0.000 0.464 8 K N 5.222 125.500 120.400 -0.204 0.000 2.276 8 K HA 0.339 4.700 4.320 0.068 0.000 0.283 8 K C -0.114 176.462 176.600 -0.040 0.000 1.044 8 K CA -0.468 55.700 56.287 -0.198 0.000 0.944 8 K CB 1.483 33.868 32.500 -0.191 0.000 1.012 8 K HN 0.253 nan 8.250 nan 0.000 0.472 9 K N 0.481 120.852 120.400 -0.047 0.000 2.316 9 K HA 0.509 4.869 4.320 0.068 0.000 0.251 9 K C 0.171 176.739 176.600 -0.052 0.000 0.934 9 K CA -0.949 55.319 56.287 -0.032 0.000 0.802 9 K CB 2.261 34.741 32.500 -0.033 0.000 1.171 9 K HN 0.856 nan 8.250 nan 0.000 0.426 10 G N 2.610 111.362 108.800 -0.081 0.000 2.569 10 G HA2 0.418 4.419 3.960 0.068 0.000 0.249 10 G HA3 0.418 4.419 3.960 0.068 0.000 0.249 10 G C -1.985 172.836 174.900 -0.131 0.000 1.216 10 G CA -0.836 44.172 45.100 -0.154 0.000 0.845 10 G HN 0.486 nan 8.290 nan 0.000 0.568 11 P HA 0.387 nan 4.420 nan 0.000 0.289 11 P C -0.052 177.159 177.300 -0.148 0.000 1.299 11 P CA -0.334 62.730 63.100 -0.060 0.000 0.766 11 P CB 0.611 32.342 31.700 0.052 0.000 1.226 12 A N 0.826 123.576 122.820 -0.118 0.000 2.511 12 A HA 0.334 4.695 4.320 0.068 0.000 0.242 12 A C -1.817 175.674 177.584 -0.154 0.000 1.069 12 A CA -0.907 51.024 52.037 -0.176 0.000 0.763 12 A CB -1.577 17.358 19.000 -0.108 0.000 1.001 12 A HN 0.415 nan 8.150 nan 0.000 0.498 13 P HA -0.022 nan 4.420 nan 0.000 0.265 13 P C 0.511 177.816 177.300 0.008 0.000 1.193 13 P CA -0.003 63.056 63.100 -0.068 0.000 0.765 13 P CB 0.312 31.995 31.700 -0.028 0.000 0.823 14 F N 2.936 122.822 119.950 -0.106 0.000 2.120 14 F HA -0.134 4.434 4.527 0.068 0.000 0.300 14 F C 0.502 176.031 175.800 -0.452 0.000 1.095 14 F CA 1.492 59.300 58.000 -0.321 0.000 1.249 14 F CB -0.251 38.470 39.000 -0.465 0.000 0.995 14 F HN 0.240 nan 8.300 nan 0.000 0.480 15 Y N 0.741 121.165 120.300 0.206 0.000 2.377 15 Y HA 0.388 4.979 4.550 0.068 0.000 0.339 15 Y C -1.924 174.049 175.900 0.122 0.000 1.011 15 Y CA -3.200 54.965 58.100 0.109 0.000 1.093 15 Y CB 0.356 38.925 38.460 0.183 0.000 1.201 15 Y HN -0.198 nan 8.280 nan 0.000 0.455 16 P HA -0.058 nan 4.420 nan 0.000 0.268 16 P C -0.553 176.889 177.300 0.237 0.000 1.208 16 P CA -0.332 62.888 63.100 0.201 0.000 0.777 16 P CB 0.951 32.726 31.700 0.126 0.000 0.875 17 L N 2.239 123.620 121.223 0.263 0.000 2.562 17 L HA 0.024 4.404 4.340 0.068 0.000 0.271 17 L C 0.637 177.552 176.870 0.074 0.000 1.167 17 L CA 0.505 55.432 54.840 0.145 0.000 0.917 17 L CB -0.901 41.153 42.059 -0.008 0.000 1.187 17 L HN 0.305 nan 8.230 nan 0.000 0.482 18 E N 3.504 123.749 120.200 0.074 0.000 2.413 18 E HA 0.015 4.406 4.350 0.068 0.000 0.263 18 E C -0.448 176.163 176.600 0.020 0.000 1.015 18 E CA -0.323 56.108 56.400 0.051 0.000 0.916 18 E CB 0.525 30.267 29.700 0.070 0.000 0.947 18 E HN 0.598 nan 8.360 nan 0.000 0.440 19 D N 0.771 121.175 120.400 0.007 0.000 2.377 19 D HA 0.396 5.077 4.640 0.068 0.000 0.245 19 D C 0.475 176.769 176.300 -0.011 0.000 1.196 19 D CA 0.553 54.545 54.000 -0.014 0.000 0.962 19 D CB 1.019 41.805 40.800 -0.022 0.000 1.127 19 D HN 0.630 nan 8.370 nan 0.000 0.471 20 G N -0.509 108.268 108.800 -0.038 0.000 2.612 20 G HA2 0.031 4.032 3.960 0.068 0.000 0.686 20 G HA3 0.031 4.032 3.960 0.068 0.000 0.686 20 G C 0.067 174.940 174.900 -0.045 0.000 1.274 20 G CA -0.309 44.754 45.100 -0.061 0.000 0.849 20 G HN 0.662 nan 8.290 nan 0.000 0.595 21 T N -1.345 113.139 114.554 -0.116 0.000 2.788 21 T HA 0.675 5.066 4.350 0.068 0.000 0.287 21 T C 1.966 176.811 174.700 0.243 0.000 1.007 21 T CA 0.821 62.900 62.100 -0.034 0.000 1.005 21 T CB 1.320 69.940 68.868 -0.413 0.000 1.012 21 T HN 2.260 nan 8.240 nan 0.000 0.530 22 A N 0.924 124.055 122.820 0.519 0.000 1.933 22 A HA 0.145 4.506 4.320 0.068 0.000 0.218 22 A C 2.485 180.421 177.584 0.587 0.000 1.175 22 A CA 1.833 54.182 52.037 0.519 0.000 0.628 22 A CB -1.717 17.457 19.000 0.289 0.000 0.814 22 A HN 1.105 nan 8.150 nan 0.000 0.444 23 G N -0.448 108.723 108.800 0.617 0.000 2.421 23 G HA2 -0.225 3.775 3.960 0.068 0.000 0.216 23 G HA3 -0.225 3.775 3.960 0.068 0.000 0.216 23 G C 1.435 176.614 174.900 0.466 0.000 1.171 23 G CA 1.016 46.511 45.100 0.659 0.000 0.775 23 G HN 0.654 nan 8.290 nan 0.000 0.543 24 E N 0.052 120.389 120.200 0.229 0.000 2.106 24 E HA -0.114 4.276 4.350 0.068 0.000 0.192 24 E C 2.689 179.393 176.600 0.173 0.000 0.984 24 E CA 0.870 57.333 56.400 0.104 0.000 0.806 24 E CB -0.082 29.602 29.700 -0.028 0.000 0.750 24 E HN 0.535 nan 8.360 nan 0.000 0.458 25 Q N 0.305 120.236 119.800 0.220 0.000 2.079 25 Q HA -0.105 4.275 4.340 0.068 0.000 0.200 25 Q C 2.343 178.422 176.000 0.132 0.000 0.974 25 Q CA 0.885 56.798 55.803 0.185 0.000 0.840 25 Q CB -0.014 28.896 28.738 0.287 0.000 0.898 25 Q HN 0.289 nan 8.270 nan 0.000 0.430 26 L N 0.047 121.403 121.223 0.222 0.000 2.056 26 L HA -0.213 4.167 4.340 0.068 0.000 0.207 26 L C 2.696 179.756 176.870 0.317 0.000 1.078 26 L CA 1.150 56.113 54.840 0.205 0.000 0.749 26 L CB -0.640 41.634 42.059 0.359 0.000 0.901 26 L HN 0.410 nan 8.230 nan 0.000 0.433 27 H N 0.978 120.198 119.070 0.249 0.000 2.321 27 H HA -0.227 4.370 4.556 0.068 0.000 0.300 27 H C 2.252 177.633 175.328 0.089 0.000 1.087 27 H CA 2.114 58.197 56.048 0.058 0.000 1.319 27 H CB 0.188 29.736 29.762 -0.357 0.000 1.379 27 H HN 0.251 nan 8.280 nan 0.000 0.501 28 K N 0.352 120.789 120.400 0.061 0.000 2.026 28 K HA -0.093 4.268 4.320 0.068 0.000 0.208 28 K C 2.365 178.826 176.600 -0.231 0.000 1.048 28 K CA 1.124 57.369 56.287 -0.070 0.000 0.929 28 K CB -0.164 32.333 32.500 -0.005 0.000 0.713 28 K HN 0.269 nan 8.250 nan 0.000 0.439 29 A N 1.390 124.087 122.820 -0.205 0.000 1.877 29 A HA -0.149 4.211 4.320 0.068 0.000 0.216 29 A C 2.172 179.419 177.584 -0.561 0.000 1.186 29 A CA 1.746 53.539 52.037 -0.407 0.000 0.620 29 A CB -0.489 18.374 19.000 -0.227 0.000 0.822 29 A HN 0.361 nan 8.150 nan 0.000 0.443 30 M N -1.005 118.499 119.600 -0.159 0.000 2.296 30 M HA -0.127 4.393 4.480 0.068 0.000 0.265 30 M C 2.201 178.325 176.300 -0.293 0.000 1.064 30 M CA 1.718 57.050 55.300 0.054 0.000 1.109 30 M CB -0.278 32.587 32.600 0.442 0.000 1.396 30 M HN 0.469 nan 8.290 nan 0.000 0.430 31 K N 0.626 120.638 120.400 -0.648 0.000 2.097 31 K HA -0.193 4.167 4.320 0.068 0.000 0.206 31 K C 2.108 178.352 176.600 -0.593 0.000 1.049 31 K CA 1.346 56.972 56.287 -1.102 0.000 0.933 31 K CB -0.013 31.941 32.500 -0.910 0.000 0.717 31 K HN 0.171 nan 8.250 nan 0.000 0.442 32 R N -0.600 119.576 120.500 -0.540 0.000 2.073 32 R HA -0.162 4.219 4.340 0.068 0.000 0.234 32 R C 1.943 178.026 176.300 -0.363 0.000 1.134 32 R CA 1.704 57.523 56.100 -0.469 0.000 0.952 32 R CB -0.280 29.664 30.300 -0.594 0.000 0.850 32 R HN 0.221 nan 8.270 nan 0.000 0.433 33 Y N 0.095 120.230 120.300 -0.275 0.000 2.242 33 Y HA 0.026 4.617 4.550 0.069 0.000 0.291 33 Y C 2.368 178.202 175.900 -0.109 0.000 1.137 33 Y CA 0.618 58.534 58.100 -0.307 0.000 1.181 33 Y CB -0.832 37.170 38.460 -0.763 0.000 0.989 33 Y HN 0.209 nan 8.280 nan 0.000 0.527 34 A N 0.018 122.876 122.820 0.065 0.000 2.024 34 A HA -0.120 4.240 4.320 0.068 0.000 0.220 34 A C 2.049 179.685 177.584 0.088 0.000 1.164 34 A CA 1.258 53.374 52.037 0.132 0.000 0.643 34 A CB -1.047 17.964 19.000 0.019 0.000 0.806 34 A HN 0.497 nan 8.150 nan 0.000 0.451 35 L N -0.280 120.937 121.223 -0.011 0.000 2.599 35 L HA 0.071 4.452 4.340 0.068 0.000 0.230 35 L C -0.412 176.451 176.870 -0.013 0.000 1.141 35 L CA -0.087 54.730 54.840 -0.039 0.000 0.877 35 L CB 0.235 42.236 42.059 -0.096 0.000 1.009 35 L HN 0.093 nan 8.230 nan 0.000 0.447 36 V N 1.044 120.973 119.914 0.026 0.000 2.304 36 V HA 0.290 4.450 4.120 0.068 0.000 0.278 36 V C -2.189 173.944 176.094 0.066 0.000 1.018 36 V CA -1.683 60.638 62.300 0.034 0.000 0.814 36 V CB 1.068 32.911 31.823 0.033 0.000 1.021 36 V HN -0.025 nan 8.190 nan 0.000 0.440 37 P HA 0.273 nan 4.420 nan 0.000 0.268 37 P C 1.056 178.400 177.300 0.074 0.000 1.204 37 P CA 1.034 64.177 63.100 0.073 0.000 0.768 37 P CB 0.855 32.586 31.700 0.051 0.000 0.842 38 G N 1.549 110.404 108.800 0.092 0.000 2.176 38 G HA2 -0.224 3.777 3.960 0.068 0.000 0.253 38 G HA3 -0.224 3.777 3.960 0.068 0.000 0.253 38 G C 0.226 175.182 174.900 0.094 0.000 0.979 38 G CA 0.086 45.235 45.100 0.083 0.000 0.641 38 G HN 0.605 nan 8.290 nan 0.000 0.530 39 T N 1.810 116.440 114.554 0.126 0.000 2.799 39 T HA 0.478 4.869 4.350 0.068 0.000 0.296 39 T C 0.848 175.688 174.700 0.235 0.000 0.947 39 T CA 0.217 62.409 62.100 0.153 0.000 1.141 39 T CB 0.925 69.877 68.868 0.139 0.000 0.891 39 T HN 0.340 nan 8.240 nan 0.000 0.533 40 I N 2.901 123.558 120.570 0.144 0.000 2.352 40 I HA 0.307 4.517 4.170 0.068 0.000 0.290 40 I C 1.241 177.322 176.117 -0.061 0.000 1.036 40 I CA -0.535 60.796 61.300 0.050 0.000 1.336 40 I CB 1.205 39.204 38.000 -0.002 0.000 1.407 40 I HN 0.741 nan 8.210 nan 0.000 0.497 41 A N 6.745 129.340 122.820 -0.375 0.000 1.871 41 A HA 0.292 4.653 4.320 0.068 0.000 0.211 41 A C 0.444 177.529 177.584 -0.833 0.000 1.207 41 A CA 0.954 52.416 52.037 -0.959 0.000 0.620 41 A CB 0.137 18.314 19.000 -1.372 0.000 0.860 41 A HN 0.551 nan 8.150 nan 0.000 0.450 42 F N -1.265 118.528 119.950 -0.262 0.000 2.576 42 F HA 0.554 5.118 4.527 0.061 0.000 0.313 42 F C -0.375 175.376 175.800 -0.082 0.000 1.078 42 F CA -0.473 57.441 58.000 -0.145 0.000 0.921 42 F CB 2.536 41.492 39.000 -0.073 0.000 1.232 42 F HN -0.219 nan 8.300 nan 0.000 0.459 43 T N 1.078 115.688 114.554 0.092 0.000 2.879 43 T HA 0.177 4.568 4.350 0.068 0.000 0.290 43 T C -1.584 173.119 174.700 0.004 0.000 0.993 43 T CA -0.696 61.386 62.100 -0.029 0.000 0.975 43 T CB 1.503 70.198 68.868 -0.289 0.000 0.981 43 T HN 0.450 nan 8.240 nan 0.000 0.439 44 D N 2.404 122.838 120.400 0.057 0.000 2.347 44 D HA 0.388 5.069 4.640 0.068 0.000 0.235 44 D C 1.041 177.356 176.300 0.025 0.000 1.149 44 D CA -0.586 53.466 54.000 0.086 0.000 0.850 44 D CB 1.492 42.389 40.800 0.162 0.000 1.061 44 D HN 0.577 nan 8.370 nan 0.000 0.487 45 A N 4.817 127.587 122.820 -0.083 0.000 2.067 45 A HA -0.161 4.199 4.320 0.068 0.000 0.219 45 A C 1.650 179.128 177.584 -0.176 0.000 1.158 45 A CA 1.001 52.972 52.037 -0.110 0.000 0.661 45 A CB -0.386 18.489 19.000 -0.209 0.000 0.801 45 A HN 0.706 nan 8.150 nan 0.000 0.452 46 H N -0.122 118.924 119.070 -0.039 0.000 2.372 46 H HA 0.026 4.611 4.556 0.049 0.000 0.301 46 H C 2.002 177.352 175.328 0.038 0.000 1.065 46 H CA 1.700 57.725 56.048 -0.038 0.000 1.364 46 H CB -0.132 29.567 29.762 -0.106 0.000 1.406 46 H HN 0.723 nan 8.280 nan 0.000 0.521 47 I N -1.585 119.101 120.570 0.193 0.000 3.968 47 I HA 0.159 4.369 4.170 0.068 0.000 0.328 47 I C 0.099 176.283 176.117 0.111 0.000 1.290 47 I CA 0.239 61.625 61.300 0.143 0.000 1.163 47 I CB 0.451 38.537 38.000 0.144 0.000 1.024 47 I HN -0.010 nan 8.210 nan 0.000 0.413 48 E N 0.017 120.284 120.200 0.112 0.000 4.028 48 E HA -0.141 4.250 4.350 0.068 0.000 0.343 48 E C 0.072 176.735 176.600 0.106 0.000 0.700 48 E CA 0.478 56.950 56.400 0.119 0.000 1.288 48 E CB -1.513 28.251 29.700 0.105 0.000 1.677 48 E HN 0.403 nan 8.360 nan 0.000 0.424 49 V N 2.058 122.031 119.914 0.097 0.000 2.614 49 V HA 0.145 4.306 4.120 0.068 0.000 0.291 49 V C 0.639 176.786 176.094 0.088 0.000 1.049 49 V CA -0.121 62.233 62.300 0.091 0.000 1.038 49 V CB 1.181 33.060 31.823 0.093 0.000 0.980 49 V HN 0.148 nan 8.190 nan 0.000 0.481 50 N N 3.685 122.436 118.700 0.084 0.000 2.417 50 N HA 0.590 5.370 4.740 0.068 0.000 0.300 50 N C -0.854 174.724 175.510 0.114 0.000 1.102 50 N CA -0.410 52.688 53.050 0.081 0.000 0.886 50 N CB 2.866 41.389 38.487 0.061 0.000 1.203 50 N HN 0.635 nan 8.380 nan 0.000 0.496 51 I N 0.722 121.378 120.570 0.144 0.000 2.498 51 I HA 0.235 4.445 4.170 0.068 0.000 0.290 51 I C 0.336 176.543 176.117 0.151 0.000 1.032 51 I CA -0.449 60.965 61.300 0.190 0.000 1.073 51 I CB 1.583 39.765 38.000 0.302 0.000 1.251 51 I HN 0.547 nan 8.210 nan 0.000 0.426 52 T N 2.625 117.274 114.554 0.158 0.000 2.816 52 T HA 0.234 4.625 4.350 0.068 0.000 0.282 52 T C 0.952 175.754 174.700 0.170 0.000 0.993 52 T CA 0.052 62.241 62.100 0.149 0.000 0.994 52 T CB 0.732 69.705 68.868 0.176 0.000 1.025 52 T HN 0.547 nan 8.240 nan 0.000 0.529 53 Y N 0.654 121.063 120.300 0.183 0.000 2.224 53 Y HA 0.006 4.599 4.550 0.071 0.000 0.289 53 Y C 2.953 179.039 175.900 0.311 0.000 1.146 53 Y CA 1.745 59.988 58.100 0.240 0.000 1.182 53 Y CB -0.864 37.708 38.460 0.185 0.000 0.983 53 Y HN 0.856 nan 8.280 nan 0.000 0.524 54 A N 0.222 123.277 122.820 0.391 0.000 1.877 54 A HA -0.235 4.125 4.320 0.068 0.000 0.216 54 A C 2.026 179.828 177.584 0.362 0.000 1.186 54 A CA 1.975 54.237 52.037 0.376 0.000 0.620 54 A CB -0.665 18.509 19.000 0.291 0.000 0.822 54 A HN 0.521 nan 8.150 nan 0.000 0.443 55 E N -1.776 118.596 120.200 0.287 0.000 2.077 55 E HA -0.212 4.179 4.350 0.068 0.000 0.193 55 E C 1.872 178.591 176.600 0.198 0.000 0.989 55 E CA 1.509 58.047 56.400 0.230 0.000 0.800 55 E CB -0.299 29.523 29.700 0.203 0.000 0.746 55 E HN 0.763 nan 8.360 nan 0.000 0.452 56 Y N -0.146 120.266 120.300 0.186 0.000 2.163 56 Y HA -0.226 4.361 4.550 0.062 0.000 0.288 56 Y C 2.089 178.105 175.900 0.193 0.000 1.136 56 Y CA 1.562 59.758 58.100 0.162 0.000 1.147 56 Y CB -0.210 38.320 38.460 0.116 0.000 0.987 56 Y HN 0.043 nan 8.280 nan 0.000 0.509 57 F N 1.090 121.208 119.950 0.280 0.000 2.069 57 F HA -0.250 4.317 4.527 0.066 0.000 0.298 57 F C 2.144 177.988 175.800 0.074 0.000 1.113 57 F CA 2.279 60.400 58.000 0.202 0.000 1.214 57 F CB -0.536 38.556 39.000 0.155 0.000 0.978 57 F HN 0.080 nan 8.300 nan 0.000 0.474 58 E N -0.438 119.805 120.200 0.072 0.000 2.077 58 E HA -0.280 4.110 4.350 0.068 0.000 0.193 58 E C 2.083 178.608 176.600 -0.125 0.000 0.989 58 E CA 1.657 58.009 56.400 -0.080 0.000 0.800 58 E CB -0.362 29.416 29.700 0.129 0.000 0.746 58 E HN 0.403 nan 8.360 nan 0.000 0.452 59 M N 0.535 120.075 119.600 -0.100 0.000 2.175 59 M HA -0.072 4.448 4.480 0.068 0.000 0.264 59 M C 2.023 178.171 176.300 -0.254 0.000 1.063 59 M CA 1.483 56.669 55.300 -0.189 0.000 1.119 59 M CB 0.038 32.486 32.600 -0.253 0.000 1.377 59 M HN -0.145 nan 8.290 nan 0.000 0.415 60 S N -0.625 114.931 115.700 -0.240 0.000 2.368 60 S HA -0.095 4.416 4.470 0.068 0.000 0.224 60 S C 1.930 176.430 174.600 -0.166 0.000 1.029 60 S CA 1.440 59.509 58.200 -0.218 0.000 0.988 60 S CB -0.552 62.583 63.200 -0.109 0.000 0.838 60 S HN 0.393 nan 8.310 nan 0.000 0.462 61 V N 1.986 121.757 119.914 -0.239 0.000 2.295 61 V HA -0.179 3.982 4.120 0.068 0.000 0.246 61 V C 2.436 178.285 176.094 -0.409 0.000 1.049 61 V CA 1.702 63.708 62.300 -0.491 0.000 1.024 61 V CB -0.582 30.782 31.823 -0.766 0.000 0.648 61 V HN 0.365 nan 8.190 nan 0.000 0.447 62 R N -0.552 119.818 120.500 -0.217 0.000 2.096 62 R HA -0.108 4.272 4.340 0.068 0.000 0.235 62 R C 2.269 178.419 176.300 -0.251 0.000 1.127 62 R CA 1.350 57.321 56.100 -0.215 0.000 0.968 62 R CB -0.374 29.867 30.300 -0.097 0.000 0.861 62 R HN 0.410 nan 8.270 nan 0.000 0.440 63 L N -0.141 120.965 121.223 -0.195 0.000 2.109 63 L HA -0.109 4.271 4.340 0.068 0.000 0.207 63 L C 2.558 179.393 176.870 -0.059 0.000 1.086 63 L CA 0.920 55.701 54.840 -0.099 0.000 0.760 63 L CB -0.412 41.554 42.059 -0.155 0.000 0.910 63 L HN 0.262 nan 8.230 nan 0.000 0.437 64 A N -0.054 122.700 122.820 -0.111 0.000 1.858 64 A HA -0.278 4.082 4.320 0.068 0.000 0.216 64 A C 2.152 179.757 177.584 0.036 0.000 1.190 64 A CA 2.031 54.076 52.037 0.013 0.000 0.617 64 A CB -0.503 18.557 19.000 0.100 0.000 0.827 64 A HN 0.384 nan 8.150 nan 0.000 0.443 65 E N 0.080 120.202 120.200 -0.131 0.000 2.072 65 E HA -0.041 4.350 4.350 0.068 0.000 0.191 65 E C 2.016 178.523 176.600 -0.155 0.000 0.985 65 E CA 1.562 57.885 56.400 -0.128 0.000 0.801 65 E CB -0.453 28.910 29.700 -0.561 0.000 0.750 65 E HN 0.465 nan 8.360 nan 0.000 0.452 66 A N 0.382 123.073 122.820 -0.214 0.000 1.902 66 A HA -0.184 4.177 4.320 0.068 0.000 0.217 66 A C 2.316 179.834 177.584 -0.111 0.000 1.181 66 A CA 1.856 53.747 52.037 -0.243 0.000 0.623 66 A CB -0.575 18.199 19.000 -0.377 0.000 0.818 66 A HN 0.351 nan 8.150 nan 0.000 0.443 67 M N -0.602 119.067 119.600 0.114 0.000 2.117 67 M HA -0.189 4.331 4.480 0.068 0.000 0.262 67 M C 2.300 178.689 176.300 0.149 0.000 1.065 67 M CA 2.178 57.607 55.300 0.214 0.000 1.114 67 M CB -0.364 32.356 32.600 0.199 0.000 1.361 67 M HN 0.592 nan 8.290 nan 0.000 0.408 68 K N 0.294 120.760 120.400 0.110 0.000 2.026 68 K HA -0.157 4.203 4.320 0.068 0.000 0.208 68 K C 2.023 178.662 176.600 0.065 0.000 1.048 68 K CA 1.276 57.625 56.287 0.104 0.000 0.929 68 K CB -0.049 32.531 32.500 0.134 0.000 0.713 68 K HN 0.169 nan 8.250 nan 0.000 0.439 69 R N -0.312 120.207 120.500 0.032 0.000 2.115 69 R HA -0.140 4.240 4.340 0.068 0.000 0.230 69 R C 2.229 178.555 176.300 0.042 0.000 1.111 69 R CA 1.185 57.303 56.100 0.030 0.000 0.976 69 R CB -0.686 29.625 30.300 0.019 0.000 0.870 69 R HN 0.420 nan 8.270 nan 0.000 0.445 70 Y N 0.700 120.893 120.300 -0.179 0.000 2.333 70 Y HA -0.106 4.486 4.550 0.069 0.000 0.290 70 Y C 1.304 177.149 175.900 -0.093 0.000 1.144 70 Y CA 1.614 59.578 58.100 -0.226 0.000 1.228 70 Y CB 0.076 38.350 38.460 -0.310 0.000 0.985 70 Y HN 0.317 nan 8.280 nan 0.000 0.542 71 G N -0.535 108.221 108.800 -0.074 0.000 2.198 71 G HA2 -0.162 3.838 3.960 0.068 0.000 0.156 71 G HA3 -0.162 3.838 3.960 0.068 0.000 0.156 71 G C -0.266 174.564 174.900 -0.116 0.000 1.012 71 G CA -0.059 44.961 45.100 -0.132 0.000 0.692 71 G HN 0.217 nan 8.290 nan 0.000 0.492 72 L N 1.386 122.588 121.223 -0.035 0.000 2.380 72 L HA 0.526 4.907 4.340 0.068 0.000 0.273 72 L C 0.623 177.601 176.870 0.179 0.000 1.138 72 L CA -0.180 54.643 54.840 -0.029 0.000 0.832 72 L CB 0.860 42.950 42.059 0.051 0.000 1.124 72 L HN 0.581 nan 8.230 nan 0.000 0.454 73 N N -1.315 117.630 118.700 0.409 0.000 3.418 73 N HA 0.181 4.962 4.740 0.068 0.000 0.316 73 N C 0.465 176.045 175.510 0.118 0.000 1.601 73 N CA -0.236 52.941 53.050 0.212 0.000 0.805 73 N CB 0.233 38.807 38.487 0.146 0.000 1.873 73 N HN 0.406 nan 8.380 nan 0.000 0.615 74 T N -3.279 111.263 114.554 -0.019 0.000 3.025 74 T HA -0.046 4.345 4.350 0.068 0.000 0.270 74 T C 0.454 175.078 174.700 -0.126 0.000 1.126 74 T CA 0.873 62.904 62.100 -0.116 0.000 1.105 74 T CB -0.675 68.073 68.868 -0.200 0.000 0.884 74 T HN 0.462 nan 8.240 nan 0.000 0.522 75 N N 0.994 119.575 118.700 -0.198 0.000 2.398 75 N HA 0.074 4.854 4.740 0.068 0.000 0.188 75 N C -0.248 175.007 175.510 -0.426 0.000 1.122 75 N CA 0.268 53.117 53.050 -0.334 0.000 0.866 75 N CB 0.094 38.315 38.487 -0.444 0.000 0.970 75 N HN 0.672 nan 8.380 nan 0.000 0.462 76 H N -0.502 118.565 119.070 -0.005 0.000 2.710 76 H HA 0.526 5.122 4.556 0.068 0.000 0.361 76 H C -0.071 175.263 175.328 0.010 0.000 1.175 76 H CA -0.630 55.424 56.048 0.010 0.000 1.206 76 H CB 1.485 31.265 29.762 0.030 0.000 1.750 76 H HN -0.180 nan 8.280 nan 0.000 0.553 77 R N 0.892 121.482 120.500 0.150 0.000 2.803 77 R HA 0.552 4.933 4.340 0.068 0.000 0.276 77 R C -0.780 175.568 176.300 0.080 0.000 0.978 77 R CA -0.942 55.210 56.100 0.087 0.000 0.939 77 R CB 2.015 32.348 30.300 0.055 0.000 1.179 77 R HN 0.600 nan 8.270 nan 0.000 0.472 78 I N -2.033 118.572 120.570 0.058 0.000 2.693 78 I HA 0.654 4.865 4.170 0.068 0.000 0.303 78 I C -0.670 175.462 176.117 0.026 0.000 1.025 78 I CA -1.236 60.097 61.300 0.056 0.000 1.086 78 I CB 1.997 40.072 38.000 0.125 0.000 1.268 78 I HN 0.150 nan 8.210 nan 0.000 0.440 79 V N 4.739 124.663 119.914 0.017 0.000 2.630 79 V HA 0.469 4.629 4.120 0.068 0.000 0.305 79 V C -0.148 175.927 176.094 -0.031 0.000 1.046 79 V CA -0.584 61.707 62.300 -0.014 0.000 0.934 79 V CB 1.986 33.795 31.823 -0.022 0.000 1.003 79 V HN 0.573 nan 8.190 nan 0.000 0.451 80 V N 3.560 123.401 119.914 -0.122 0.000 2.407 80 V HA 0.345 4.505 4.120 0.068 0.000 0.291 80 V C -0.428 175.542 176.094 -0.205 0.000 1.018 80 V CA -0.464 61.683 62.300 -0.256 0.000 0.842 80 V CB 1.475 32.953 31.823 -0.575 0.000 0.996 80 V HN 0.968 nan 8.190 nan 0.000 0.426 81 C N 5.071 124.281 119.300 -0.150 0.000 2.335 81 C HA 0.835 5.336 4.460 0.068 0.000 0.318 81 C C -0.037 174.917 174.990 -0.060 0.000 1.150 81 C CA 0.007 58.973 59.018 -0.086 0.000 1.466 81 C CB -0.361 27.331 27.740 -0.079 0.000 2.024 81 C HN 0.959 nan 8.230 nan 0.000 0.429 82 S N 4.527 120.257 115.700 0.051 0.000 2.556 82 S HA 0.381 4.892 4.470 0.068 0.000 0.280 82 S C -0.886 173.838 174.600 0.207 0.000 1.141 82 S CA -0.485 57.773 58.200 0.096 0.000 0.883 82 S CB 1.121 64.375 63.200 0.090 0.000 1.103 82 S HN 0.900 nan 8.310 nan 0.000 0.453 83 E N 3.115 123.342 120.200 0.044 0.000 2.442 83 E HA 0.034 4.424 4.350 0.068 0.000 0.260 83 E C -0.459 176.128 176.600 -0.021 0.000 1.148 83 E CA -0.180 56.205 56.400 -0.025 0.000 0.976 83 E CB -0.041 29.547 29.700 -0.188 0.000 0.967 83 E HN 0.556 nan 8.360 nan 0.000 0.454 84 N N 0.573 119.148 118.700 -0.210 0.000 2.356 84 N HA 0.019 4.799 4.740 0.068 0.000 0.252 84 N C -0.450 175.044 175.510 -0.026 0.000 1.241 84 N CA 0.544 53.328 53.050 -0.442 0.000 0.861 84 N CB 0.396 38.387 38.487 -0.827 0.000 1.075 84 N HN 0.613 nan 8.380 nan 0.000 0.461 85 S N 0.132 115.902 115.700 0.117 0.000 2.587 85 S HA 0.327 4.838 4.470 0.068 0.000 0.269 85 S C 0.685 175.380 174.600 0.158 0.000 1.154 85 S CA -0.912 57.386 58.200 0.164 0.000 0.824 85 S CB 0.395 63.668 63.200 0.123 0.000 1.118 85 S HN 0.295 nan 8.310 nan 0.000 0.462 86 L N 0.479 121.778 121.223 0.126 0.000 2.127 86 L HA -0.127 4.253 4.340 0.068 0.000 0.211 86 L C 2.282 179.222 176.870 0.116 0.000 1.089 86 L CA 1.389 56.286 54.840 0.095 0.000 0.757 86 L CB -0.559 41.601 42.059 0.168 0.000 0.899 86 L HN 0.709 nan 8.230 nan 0.000 0.434 87 Q N -1.488 118.376 119.800 0.106 0.000 2.424 87 Q HA -0.035 4.345 4.340 0.068 0.000 0.204 87 Q C 1.733 177.746 176.000 0.022 0.000 0.933 87 Q CA 0.383 56.213 55.803 0.044 0.000 0.929 87 Q CB -0.112 28.632 28.738 0.010 0.000 1.037 87 Q HN 0.315 nan 8.270 nan 0.000 0.511 88 F N -0.138 119.778 119.950 -0.056 0.000 2.091 88 F HA -0.244 4.322 4.527 0.065 0.000 0.299 88 F C 1.106 176.718 175.800 -0.312 0.000 1.103 88 F CA 1.545 59.454 58.000 -0.151 0.000 1.228 88 F CB -0.041 38.947 39.000 -0.020 0.000 0.984 88 F HN 0.083 nan 8.300 nan 0.000 0.477 89 F N -0.452 119.594 119.950 0.161 0.000 2.780 89 F HA -0.031 4.534 4.527 0.064 0.000 0.299 89 F C 2.112 177.942 175.800 0.049 0.000 1.146 89 F CA 0.373 58.448 58.000 0.125 0.000 1.428 89 F CB -0.539 38.543 39.000 0.136 0.000 1.115 89 F HN -0.023 nan 8.300 nan 0.000 0.583 90 M N 0.576 120.175 119.600 -0.002 0.000 2.067 90 M HA -0.149 4.371 4.480 0.068 0.000 0.260 90 M C -0.375 175.681 176.300 -0.406 0.000 1.069 90 M CA 2.092 57.224 55.300 -0.281 0.000 1.117 90 M CB -1.635 30.700 32.600 -0.442 0.000 1.334 90 M HN -0.118 nan 8.290 nan 0.000 0.407 91 P HA -0.030 nan 4.420 nan 0.000 0.222 91 P C 1.606 178.559 177.300 -0.578 0.000 1.153 91 P CA 1.125 63.701 63.100 -0.874 0.000 0.798 91 P CB -0.158 30.566 31.700 -1.626 0.000 0.796 92 V N 0.828 120.471 119.914 -0.452 0.000 2.255 92 V HA -0.242 3.919 4.120 0.068 0.000 0.247 92 V C 2.811 178.788 176.094 -0.196 0.000 1.051 92 V CA 1.767 63.904 62.300 -0.272 0.000 1.018 92 V CB -1.379 30.320 31.823 -0.207 0.000 0.641 92 V HN 0.005 nan 8.190 nan 0.000 0.445 93 L N 0.330 121.432 121.223 -0.201 0.000 2.046 93 L HA -0.070 4.310 4.340 0.068 0.000 0.208 93 L C 2.718 179.049 176.870 -0.899 0.000 1.077 93 L CA 1.751 56.314 54.840 -0.461 0.000 0.747 93 L CB -1.288 40.561 42.059 -0.349 0.000 0.896 93 L HN 0.483 nan 8.230 nan 0.000 0.432 94 G N -0.221 108.216 108.800 -0.605 0.000 2.446 94 G HA2 -0.295 3.705 3.960 0.068 0.000 0.217 94 G HA3 -0.295 3.705 3.960 0.068 0.000 0.217 94 G C 1.755 176.558 174.900 -0.162 0.000 1.168 94 G CA 0.943 45.800 45.100 -0.405 0.000 0.771 94 G HN 0.479 nan 8.290 nan 0.000 0.551 95 A N 0.419 123.146 122.820 -0.154 0.000 1.898 95 A HA 0.151 4.511 4.320 0.068 0.000 0.216 95 A C 2.443 180.098 177.584 0.118 0.000 1.181 95 A CA 1.196 53.229 52.037 -0.007 0.000 0.620 95 A CB -0.373 18.597 19.000 -0.050 0.000 0.819 95 A HN 0.354 nan 8.150 nan 0.000 0.442 96 L N -1.432 119.846 121.223 0.093 0.000 2.083 96 L HA -0.159 4.222 4.340 0.068 0.000 0.209 96 L C 2.287 179.509 176.870 0.586 0.000 1.083 96 L CA 0.908 55.945 54.840 0.328 0.000 0.752 96 L CB -0.581 41.620 42.059 0.237 0.000 0.899 96 L HN 0.312 nan 8.230 nan 0.000 0.433 97 F N 0.356 120.500 119.950 0.324 0.000 2.269 97 F HA -0.129 4.439 4.527 0.068 0.000 0.301 97 F C 2.043 178.063 175.800 0.367 0.000 1.082 97 F CA 0.880 59.086 58.000 0.342 0.000 1.360 97 F CB -0.503 38.699 39.000 0.336 0.000 1.041 97 F HN 0.154 nan 8.300 nan 0.000 0.512 98 I N -4.193 116.683 120.570 0.509 0.000 4.050 98 I HA 0.550 4.760 4.170 0.068 0.000 0.327 98 I C 1.248 177.534 176.117 0.282 0.000 1.473 98 I CA 0.461 61.999 61.300 0.398 0.000 1.124 98 I CB 0.170 38.352 38.000 0.303 0.000 1.129 98 I HN 0.082 nan 8.210 nan 0.000 0.428 99 G N 1.791 110.750 108.800 0.264 0.000 2.143 99 G HA2 -0.207 3.794 3.960 0.068 0.000 0.248 99 G HA3 -0.207 3.794 3.960 0.068 0.000 0.248 99 G C 0.024 174.845 174.900 -0.132 0.000 0.991 99 G CA 0.168 45.083 45.100 -0.308 0.000 0.689 99 G HN 0.314 nan 8.290 nan 0.000 0.522 100 V N 1.151 121.096 119.914 0.053 0.000 2.432 100 V HA 0.679 4.840 4.120 0.068 0.000 0.275 100 V C 1.037 177.169 176.094 0.062 0.000 1.043 100 V CA -0.210 62.127 62.300 0.061 0.000 0.925 100 V CB 1.264 33.147 31.823 0.099 0.000 0.985 100 V HN 1.059 nan 8.190 nan 0.000 0.466 101 A N 5.538 128.384 122.820 0.043 0.000 2.477 101 A HA 0.531 4.891 4.320 0.068 0.000 0.246 101 A C -0.223 177.377 177.584 0.027 0.000 1.078 101 A CA -0.117 51.944 52.037 0.040 0.000 0.770 101 A CB 0.326 19.346 19.000 0.032 0.000 1.011 101 A HN 0.679 nan 8.150 nan 0.000 0.494 102 V N 1.842 121.762 119.914 0.010 0.000 2.398 102 V HA 0.585 4.746 4.120 0.068 0.000 0.286 102 V C 0.463 176.555 176.094 -0.004 0.000 1.026 102 V CA -0.039 62.248 62.300 -0.022 0.000 0.868 102 V CB 1.330 33.112 31.823 -0.069 0.000 0.982 102 V HN 1.121 nan 8.190 nan 0.000 0.443 103 A N 7.528 130.346 122.820 -0.003 0.000 2.399 103 A HA 0.794 5.154 4.320 0.068 0.000 0.327 103 A C -2.769 174.820 177.584 0.008 0.000 1.367 103 A CA -1.660 50.390 52.037 0.022 0.000 0.842 103 A CB 0.615 19.635 19.000 0.035 0.000 1.142 103 A HN 0.596 nan 8.150 nan 0.000 0.495 104 P HA 0.383 nan 4.420 nan 0.000 0.276 104 P C -0.377 176.946 177.300 0.037 0.000 1.235 104 P CA 0.144 63.276 63.100 0.053 0.000 0.772 104 P CB 1.407 33.213 31.700 0.176 0.000 0.871 105 A N 3.191 125.993 122.820 -0.030 0.000 2.304 105 A HA 0.338 4.698 4.320 0.068 0.000 0.314 105 A C 0.146 177.491 177.584 -0.398 0.000 1.187 105 A CA -0.707 51.259 52.037 -0.119 0.000 0.810 105 A CB 0.145 19.134 19.000 -0.018 0.000 1.183 105 A HN 0.491 nan 8.150 nan 0.000 0.487 106 N N 2.381 120.543 118.700 -0.896 0.000 2.223 106 N HA -0.112 4.669 4.740 0.068 0.000 0.271 106 N C 0.512 175.579 175.510 -0.738 0.000 1.315 106 N CA 0.863 53.062 53.050 -1.418 0.000 0.835 106 N CB 0.636 38.041 38.487 -1.803 0.000 1.066 106 N HN 0.712 nan 8.380 nan 0.000 0.486 107 D N 2.836 122.946 120.400 -0.484 0.000 2.349 107 D HA -0.087 4.593 4.640 0.068 0.000 0.224 107 D C 1.395 177.630 176.300 -0.109 0.000 1.029 107 D CA 0.280 54.170 54.000 -0.183 0.000 0.879 107 D CB -0.047 40.708 40.800 -0.075 0.000 0.906 107 D HN 0.670 nan 8.370 nan 0.000 0.528 108 I N -3.550 116.946 120.570 -0.122 0.000 3.956 108 I HA 0.197 4.408 4.170 0.068 0.000 0.333 108 I C 0.085 176.250 176.117 0.080 0.000 1.302 108 I CA -0.926 60.365 61.300 -0.014 0.000 1.122 108 I CB -0.679 37.328 38.000 0.011 0.000 1.013 108 I HN -0.339 nan 8.210 nan 0.000 0.405 109 Y N 3.976 124.240 120.300 -0.060 0.000 2.890 109 Y HA 0.019 4.611 4.550 0.069 0.000 0.341 109 Y C 1.078 176.956 175.900 -0.037 0.000 1.269 109 Y CA -0.520 57.552 58.100 -0.046 0.000 1.517 109 Y CB -0.205 38.219 38.460 -0.060 0.000 1.314 109 Y HN 0.487 nan 8.280 nan 0.000 0.622 110 N N 0.183 118.947 118.700 0.106 0.000 2.413 110 N HA 0.111 4.892 4.740 0.068 0.000 0.266 110 N C 0.455 175.969 175.510 0.008 0.000 1.238 110 N CA -0.427 52.645 53.050 0.037 0.000 0.972 110 N CB 0.424 38.916 38.487 0.009 0.000 1.210 110 N HN 0.437 nan 8.380 nan 0.000 0.547 111 E N -1.226 118.971 120.200 -0.005 0.000 2.233 111 E HA -0.244 4.147 4.350 0.068 0.000 0.199 111 E C 2.249 178.825 176.600 -0.041 0.000 1.004 111 E CA 2.619 59.009 56.400 -0.016 0.000 0.819 111 E CB -0.165 29.525 29.700 -0.016 0.000 0.738 111 E HN 0.650 nan 8.360 nan 0.000 0.478 112 R N 0.832 121.296 120.500 -0.059 0.000 2.062 112 R HA 0.003 4.384 4.340 0.068 0.000 0.226 112 R C 2.016 178.226 176.300 -0.151 0.000 1.125 112 R CA 1.586 57.636 56.100 -0.084 0.000 0.966 112 R CB -1.083 29.172 30.300 -0.074 0.000 0.861 112 R HN 0.252 nan 8.270 nan 0.000 0.433 113 E N 0.296 120.351 120.200 -0.240 0.000 2.150 113 E HA -0.061 4.330 4.350 0.068 0.000 0.193 113 E C 1.995 178.289 176.600 -0.510 0.000 0.985 113 E CA 0.915 57.006 56.400 -0.515 0.000 0.814 113 E CB -0.005 29.156 29.700 -0.898 0.000 0.752 113 E HN 0.276 nan 8.360 nan 0.000 0.466 114 L N 0.763 121.861 121.223 -0.208 0.000 2.027 114 L HA -0.127 4.254 4.340 0.068 0.000 0.206 114 L C 2.144 178.999 176.870 -0.024 0.000 1.074 114 L CA 1.326 56.172 54.840 0.009 0.000 0.745 114 L CB -0.627 41.465 42.059 0.056 0.000 0.898 114 L HN 0.172 nan 8.230 nan 0.000 0.433 115 L N -0.062 121.130 121.223 -0.052 0.000 2.042 115 L HA -0.260 4.120 4.340 0.068 0.000 0.210 115 L C 2.327 179.168 176.870 -0.049 0.000 1.076 115 L CA 2.170 56.985 54.840 -0.042 0.000 0.749 115 L CB -1.008 41.026 42.059 -0.042 0.000 0.893 115 L HN 0.552 nan 8.230 nan 0.000 0.432 116 N N -1.354 117.293 118.700 -0.087 0.000 2.084 116 N HA -0.248 4.533 4.740 0.068 0.000 0.190 116 N C 2.002 177.484 175.510 -0.048 0.000 1.030 116 N CA 1.529 54.530 53.050 -0.082 0.000 0.849 116 N CB -0.087 38.325 38.487 -0.125 0.000 1.012 116 N HN 0.504 nan 8.380 nan 0.000 0.423 117 S N 0.536 116.209 115.700 -0.045 0.000 2.353 117 S HA -0.088 4.423 4.470 0.068 0.000 0.222 117 S C 2.056 176.685 174.600 0.047 0.000 1.035 117 S CA 1.350 59.581 58.200 0.051 0.000 1.025 117 S CB -0.149 63.165 63.200 0.191 0.000 0.902 117 S HN 0.375 nan 8.310 nan 0.000 0.440 118 M N 0.852 120.471 119.600 0.031 0.000 2.419 118 M HA 0.045 4.565 4.480 0.068 0.000 0.264 118 M C 1.913 178.221 176.300 0.012 0.000 1.082 118 M CA 0.701 56.014 55.300 0.022 0.000 1.119 118 M CB -0.446 32.161 32.600 0.012 0.000 1.398 118 M HN 0.300 nan 8.290 nan 0.000 0.453 119 N N 1.433 120.135 118.700 0.003 0.000 2.244 119 N HA -0.043 4.738 4.740 0.068 0.000 0.183 119 N C 1.335 176.850 175.510 0.008 0.000 1.016 119 N CA 1.244 54.294 53.050 0.001 0.000 0.866 119 N CB -0.027 38.454 38.487 -0.010 0.000 0.980 119 N HN 0.309 nan 8.380 nan 0.000 0.430 120 I N -0.322 120.256 120.570 0.014 0.000 2.286 120 I HA -0.179 4.032 4.170 0.068 0.000 0.245 120 I C 2.117 178.253 176.117 0.032 0.000 1.104 120 I CA 1.137 62.452 61.300 0.024 0.000 1.397 120 I CB -0.250 37.769 38.000 0.032 0.000 1.072 120 I HN 0.223 nan 8.210 nan 0.000 0.417 121 S N -0.625 115.096 115.700 0.036 0.000 2.446 121 S HA -0.077 4.434 4.470 0.068 0.000 0.225 121 S C 0.936 175.555 174.600 0.030 0.000 1.016 121 S CA -0.034 58.189 58.200 0.038 0.000 0.943 121 S CB -0.042 63.184 63.200 0.043 0.000 0.786 121 S HN 0.429 nan 8.310 nan 0.000 0.508 122 Q N 1.451 121.265 119.800 0.025 0.000 2.453 122 Q HA -0.085 4.295 4.340 0.068 0.000 0.330 122 Q C -2.585 173.435 176.000 0.032 0.000 1.417 122 Q CA 0.776 56.593 55.803 0.024 0.000 0.902 122 Q CB -1.944 26.807 28.738 0.021 0.000 1.154 122 Q HN 0.543 nan 8.270 nan 0.000 0.395 123 P HA 0.146 nan 4.420 nan 0.000 0.278 123 P C 0.504 177.823 177.300 0.030 0.000 1.238 123 P CA -0.110 63.008 63.100 0.030 0.000 0.794 123 P CB 0.915 32.619 31.700 0.007 0.000 0.955 124 T N 0.172 114.755 114.554 0.049 0.000 3.009 124 T HA 0.102 4.493 4.350 0.068 0.000 0.258 124 T C 0.752 175.441 174.700 -0.018 0.000 1.063 124 T CA 0.794 62.919 62.100 0.042 0.000 1.139 124 T CB 0.094 69.002 68.868 0.067 0.000 0.890 124 T HN 0.215 nan 8.240 nan 0.000 0.471 125 V N 1.695 121.568 119.914 -0.068 0.000 2.709 125 V HA 0.529 4.689 4.120 0.068 0.000 0.308 125 V C -0.832 175.133 176.094 -0.215 0.000 1.062 125 V CA -0.926 61.245 62.300 -0.216 0.000 0.901 125 V CB 2.392 34.006 31.823 -0.348 0.000 1.003 125 V HN -0.042 nan 8.190 nan 0.000 0.425 126 V N 4.649 124.380 119.914 -0.306 0.000 2.409 126 V HA 0.511 4.671 4.120 0.068 0.000 0.291 126 V C -0.791 175.073 176.094 -0.383 0.000 1.020 126 V CA -0.461 61.698 62.300 -0.236 0.000 0.848 126 V CB 1.496 33.214 31.823 -0.176 0.000 0.990 126 V HN 0.667 nan 8.190 nan 0.000 0.430 127 F N 4.157 123.952 119.950 -0.258 0.000 2.410 127 F HA 0.690 5.256 4.527 0.066 0.000 0.349 127 F C 0.143 175.790 175.800 -0.254 0.000 1.117 127 F CA -0.359 57.472 58.000 -0.282 0.000 1.104 127 F CB 1.794 40.600 39.000 -0.323 0.000 1.122 127 F HN 0.303 nan 8.300 nan 0.000 0.483 128 V N 3.368 123.225 119.914 -0.095 0.000 2.971 128 V HA 0.549 4.709 4.120 0.068 0.000 0.309 128 V C -0.515 175.506 176.094 -0.123 0.000 1.130 128 V CA -0.698 61.530 62.300 -0.120 0.000 0.964 128 V CB 2.359 34.090 31.823 -0.154 0.000 1.029 128 V HN 0.816 nan 8.190 nan 0.000 0.427 129 S N 4.613 120.242 115.700 -0.117 0.000 2.589 129 S HA 0.261 4.771 4.470 0.068 0.000 0.265 129 S C 0.966 175.460 174.600 -0.177 0.000 1.342 129 S CA 0.062 58.179 58.200 -0.138 0.000 1.005 129 S CB 0.735 63.862 63.200 -0.123 0.000 0.909 129 S HN 0.818 nan 8.310 nan 0.000 0.555 130 K N 1.372 121.615 120.400 -0.261 0.000 2.074 130 K HA -0.193 4.168 4.320 0.068 0.000 0.209 130 K C 2.116 178.633 176.600 -0.139 0.000 1.048 130 K CA 1.986 58.062 56.287 -0.351 0.000 0.926 130 K CB -0.297 31.858 32.500 -0.575 0.000 0.713 130 K HN 0.837 nan 8.250 nan 0.000 0.444 131 K N -0.318 120.004 120.400 -0.129 0.000 2.486 131 K HA -0.014 4.346 4.320 0.068 0.000 0.194 131 K C 1.541 178.102 176.600 -0.067 0.000 1.033 131 K CA 1.337 57.576 56.287 -0.080 0.000 1.004 131 K CB 0.347 32.786 32.500 -0.101 0.000 0.798 131 K HN 0.115 nan 8.250 nan 0.000 0.495 132 G N 1.103 109.854 108.800 -0.082 0.000 3.126 132 G HA2 -0.018 3.983 3.960 0.068 0.000 0.224 132 G HA3 -0.018 3.983 3.960 0.068 0.000 0.224 132 G C 1.117 175.967 174.900 -0.083 0.000 1.142 132 G CA -0.303 44.752 45.100 -0.075 0.000 0.759 132 G HN 0.195 nan 8.290 nan 0.000 0.550 133 L N 0.339 121.514 121.223 -0.081 0.000 2.046 133 L HA -0.060 4.321 4.340 0.068 0.000 0.208 133 L C 2.584 179.391 176.870 -0.105 0.000 1.077 133 L CA 1.806 56.575 54.840 -0.119 0.000 0.747 133 L CB -0.228 41.795 42.059 -0.059 0.000 0.896 133 L HN 0.102 nan 8.230 nan 0.000 0.432 134 Q N -0.038 119.734 119.800 -0.047 0.000 2.084 134 Q HA -0.222 4.159 4.340 0.068 0.000 0.202 134 Q C 2.311 178.288 176.000 -0.040 0.000 0.978 134 Q CA 1.673 57.456 55.803 -0.033 0.000 0.844 134 Q CB -0.286 28.447 28.738 -0.009 0.000 0.898 134 Q HN 0.577 nan 8.270 nan 0.000 0.426 135 K N 0.110 120.486 120.400 -0.040 0.000 2.063 135 K HA -0.108 4.253 4.320 0.068 0.000 0.208 135 K C 2.081 178.654 176.600 -0.045 0.000 1.048 135 K CA 0.907 57.174 56.287 -0.033 0.000 0.928 135 K CB -0.052 32.433 32.500 -0.024 0.000 0.713 135 K HN 0.117 nan 8.250 nan 0.000 0.442 136 I N 1.289 121.815 120.570 -0.073 0.000 2.252 136 I HA -0.232 3.978 4.170 0.068 0.000 0.245 136 I C 2.199 178.262 176.117 -0.090 0.000 1.102 136 I CA 1.384 62.629 61.300 -0.092 0.000 1.385 136 I CB -1.000 36.915 38.000 -0.142 0.000 1.064 136 I HN 0.187 nan 8.210 nan 0.000 0.414 137 L N 0.632 121.796 121.223 -0.099 0.000 2.042 137 L HA -0.242 4.138 4.340 0.068 0.000 0.210 137 L C 2.332 179.186 176.870 -0.027 0.000 1.076 137 L CA 1.238 56.041 54.840 -0.062 0.000 0.749 137 L CB -0.662 41.374 42.059 -0.040 0.000 0.893 137 L HN 0.310 nan 8.230 nan 0.000 0.432 138 N N -0.286 118.398 118.700 -0.027 0.000 2.106 138 N HA -0.138 4.643 4.740 0.068 0.000 0.188 138 N C 1.895 177.394 175.510 -0.018 0.000 1.029 138 N CA 1.220 54.260 53.050 -0.017 0.000 0.848 138 N CB -0.567 37.910 38.487 -0.015 0.000 1.007 138 N HN 0.115 nan 8.380 nan 0.000 0.423 139 V N 1.772 121.672 119.914 -0.024 0.000 2.392 139 V HA -0.231 3.930 4.120 0.068 0.000 0.249 139 V C 2.596 178.678 176.094 -0.020 0.000 1.059 139 V CA 1.594 63.880 62.300 -0.022 0.000 1.051 139 V CB -0.625 31.183 31.823 -0.025 0.000 0.658 139 V HN 0.400 nan 8.190 nan 0.000 0.455 140 Q N 0.126 119.912 119.800 -0.023 0.000 2.170 140 Q HA -0.253 4.127 4.340 0.068 0.000 0.203 140 Q C 2.207 178.204 176.000 -0.005 0.000 0.976 140 Q CA 1.598 57.392 55.803 -0.017 0.000 0.858 140 Q CB -0.105 28.622 28.738 -0.019 0.000 0.907 140 Q HN 0.591 nan 8.270 nan 0.000 0.433 141 K N -0.043 120.355 120.400 -0.003 0.000 2.281 141 K HA -0.148 4.212 4.320 0.068 0.000 0.203 141 K C 1.457 178.056 176.600 -0.002 0.000 1.046 141 K CA 1.345 57.632 56.287 0.001 0.000 0.938 141 K CB 0.153 32.653 32.500 0.000 0.000 0.737 141 K HN 0.176 nan 8.250 nan 0.000 0.458 142 K N -0.410 119.986 120.400 -0.005 0.000 2.380 142 K HA 0.203 4.563 4.320 0.068 0.000 0.198 142 K C 0.002 176.599 176.600 -0.005 0.000 1.070 142 K CA 0.043 56.326 56.287 -0.006 0.000 1.040 142 K CB 0.884 33.378 32.500 -0.010 0.000 0.903 142 K HN -0.048 nan 8.250 nan 0.000 0.549 143 L N 2.929 124.149 121.223 -0.005 0.000 2.433 143 L HA 0.266 4.647 4.340 0.068 0.000 0.256 143 L C -2.070 174.800 176.870 0.001 0.000 1.063 143 L CA -1.480 53.358 54.840 -0.003 0.000 0.922 143 L CB 1.579 43.635 42.059 -0.005 0.000 1.238 143 L HN -0.122 nan 8.230 nan 0.000 0.466 144 P HA -0.069 nan 4.420 nan 0.000 0.241 144 P C 1.477 178.784 177.300 0.013 0.000 1.191 144 P CA 0.541 63.647 63.100 0.009 0.000 0.771 144 P CB 0.569 32.275 31.700 0.009 0.000 0.929 145 I N -0.253 120.325 120.570 0.014 0.000 2.567 145 I HA -0.088 4.123 4.170 0.068 0.000 0.257 145 I C 0.733 176.862 176.117 0.021 0.000 1.184 145 I CA 0.608 61.921 61.300 0.022 0.000 1.451 145 I CB -0.079 37.936 38.000 0.025 0.000 1.089 145 I HN -0.231 nan 8.210 nan 0.000 0.441 146 I N 1.916 122.491 120.570 0.007 0.000 2.471 146 I HA -0.077 4.133 4.170 0.068 0.000 0.294 146 I C 1.132 177.252 176.117 0.004 0.000 1.123 146 I CA 0.380 61.676 61.300 -0.007 0.000 1.336 146 I CB 0.445 38.430 38.000 -0.026 0.000 1.430 146 I HN 0.307 nan 8.210 nan 0.000 0.533 147 Q N 4.233 124.042 119.800 0.016 0.000 2.398 147 Q HA 0.054 4.434 4.340 0.068 0.000 0.204 147 Q C 0.371 176.398 176.000 0.045 0.000 0.932 147 Q CA 0.623 56.453 55.803 0.046 0.000 0.916 147 Q CB 0.409 29.200 28.738 0.087 0.000 1.024 147 Q HN 0.427 nan 8.270 nan 0.000 0.504 148 K N 0.533 120.918 120.400 -0.026 0.000 2.550 148 K HA 0.414 4.774 4.320 0.068 0.000 0.252 148 K C -1.964 174.507 176.600 -0.215 0.000 0.943 148 K CA -0.184 56.045 56.287 -0.096 0.000 0.806 148 K CB 1.407 33.791 32.500 -0.194 0.000 1.289 148 K HN -0.092 nan 8.250 nan 0.000 0.435 149 I N 5.605 126.079 120.570 -0.161 0.000 2.436 149 I HA 0.470 4.680 4.170 0.068 0.000 0.289 149 I C -0.636 175.306 176.117 -0.291 0.000 1.010 149 I CA -0.793 60.339 61.300 -0.279 0.000 1.098 149 I CB 1.561 39.360 38.000 -0.335 0.000 1.266 149 I HN 0.487 nan 8.210 nan 0.000 0.434 150 I N 6.328 126.604 120.570 -0.491 0.000 2.465 150 I HA 0.395 4.605 4.170 0.068 0.000 0.291 150 I C -0.476 175.486 176.117 -0.258 0.000 1.014 150 I CA -0.881 60.154 61.300 -0.442 0.000 1.093 150 I CB 2.035 39.490 38.000 -0.909 0.000 1.267 150 I HN 0.272 nan 8.210 nan 0.000 0.431 151 I N 6.243 126.756 120.570 -0.095 0.000 2.352 151 I HA 0.202 4.413 4.170 0.068 0.000 0.290 151 I C 0.942 177.045 176.117 -0.024 0.000 1.036 151 I CA -0.008 61.256 61.300 -0.061 0.000 1.336 151 I CB 1.190 39.194 38.000 0.008 0.000 1.407 151 I HN 0.770 nan 8.210 nan 0.000 0.497 152 M N 3.668 123.244 119.600 -0.040 0.000 2.193 152 M HA -0.094 4.426 4.480 0.068 0.000 0.265 152 M C 0.537 176.837 176.300 -0.001 0.000 1.071 152 M CA 1.343 56.636 55.300 -0.013 0.000 1.140 152 M CB -0.167 32.401 32.600 -0.054 0.000 1.369 152 M HN 0.545 nan 8.290 nan 0.000 0.423 153 D N -0.296 120.073 120.400 -0.052 0.000 2.895 153 D HA 0.155 4.835 4.640 0.068 0.000 0.258 153 D C -0.373 175.891 176.300 -0.061 0.000 1.311 153 D CA -0.006 53.970 54.000 -0.039 0.000 0.843 153 D CB 0.227 40.984 40.800 -0.071 0.000 1.055 153 D HN -0.062 nan 8.370 nan 0.000 0.486 154 S N -0.550 115.145 115.700 -0.009 0.000 2.570 154 S HA 0.390 4.901 4.470 0.068 0.000 0.286 154 S C 0.580 175.231 174.600 0.084 0.000 1.099 154 S CA -0.639 57.564 58.200 0.006 0.000 0.913 154 S CB 2.085 65.281 63.200 -0.007 0.000 1.085 154 S HN -0.077 nan 8.310 nan 0.000 0.480 155 K N 1.190 121.606 120.400 0.026 0.000 2.121 155 K HA 0.123 4.484 4.320 0.068 0.000 0.203 155 K C 1.206 177.838 176.600 0.054 0.000 1.041 155 K CA 1.212 57.475 56.287 -0.039 0.000 0.969 155 K CB -0.650 31.759 32.500 -0.152 0.000 0.799 155 K HN 0.881 nan 8.250 nan 0.000 0.456 156 T N 0.188 114.779 114.554 0.061 0.000 2.770 156 T HA 0.163 4.553 4.350 0.068 0.000 0.281 156 T C 0.181 174.959 174.700 0.131 0.000 0.981 156 T CA -0.818 61.334 62.100 0.086 0.000 0.955 156 T CB 0.562 69.472 68.868 0.069 0.000 1.060 156 T HN -0.097 nan 8.240 nan 0.000 0.531 157 D N 0.344 120.816 120.400 0.120 0.000 2.443 157 D HA 0.164 4.844 4.640 0.068 0.000 0.234 157 D C -1.018 175.400 176.300 0.198 0.000 1.172 157 D CA 0.686 54.770 54.000 0.140 0.000 0.878 157 D CB -0.026 40.820 40.800 0.077 0.000 1.204 157 D HN 0.638 nan 8.370 nan 0.000 0.453 158 Y N 0.915 121.267 120.300 0.086 0.000 2.322 158 Y HA 0.169 4.762 4.550 0.071 0.000 0.324 158 Y C -0.347 175.643 175.900 0.150 0.000 1.027 158 Y CA -0.535 57.621 58.100 0.093 0.000 1.179 158 Y CB 0.651 39.161 38.460 0.083 0.000 1.136 158 Y HN 0.460 nan 8.280 nan 0.000 0.449 159 Q N 4.605 124.207 119.800 -0.329 0.000 2.453 159 Q HA -0.254 4.127 4.340 0.068 0.000 0.294 159 Q C 1.059 176.997 176.000 -0.103 0.000 1.295 159 Q CA 1.302 56.950 55.803 -0.259 0.000 0.853 159 Q CB -1.493 27.007 28.738 -0.397 0.000 1.193 159 Q HN 1.444 nan 8.270 nan 0.000 0.461 160 G N -1.688 107.022 108.800 -0.149 0.000 2.176 160 G HA2 -0.318 3.682 3.960 0.068 0.000 0.253 160 G HA3 -0.318 3.682 3.960 0.068 0.000 0.253 160 G C -0.143 174.474 174.900 -0.472 0.000 0.979 160 G CA 0.238 45.148 45.100 -0.318 0.000 0.641 160 G HN 0.334 nan 8.290 nan 0.000 0.530 161 F N 1.348 121.299 119.950 0.001 0.000 2.458 161 F HA 0.590 5.157 4.527 0.067 0.000 0.330 161 F C 0.970 176.792 175.800 0.037 0.000 1.082 161 F CA -0.812 57.195 58.000 0.012 0.000 0.995 161 F CB 1.153 40.163 39.000 0.017 0.000 1.170 161 F HN 0.029 nan 8.300 nan 0.000 0.478 162 Q N 1.114 121.020 119.800 0.177 0.000 2.394 162 Q HA 0.287 4.668 4.340 0.068 0.000 0.248 162 Q C 0.154 176.236 176.000 0.137 0.000 0.992 162 Q CA -0.429 55.461 55.803 0.144 0.000 0.888 162 Q CB 1.240 30.071 28.738 0.154 0.000 1.257 162 Q HN 0.817 nan 8.270 nan 0.000 0.462 163 S N 0.882 116.675 115.700 0.155 0.000 2.686 163 S HA 0.244 4.755 4.470 0.068 0.000 0.270 163 S C 1.098 175.783 174.600 0.142 0.000 1.194 163 S CA -0.650 57.639 58.200 0.147 0.000 0.990 163 S CB 0.643 63.968 63.200 0.209 0.000 1.029 163 S HN 0.669 nan 8.310 nan 0.000 0.560 164 M N -0.437 119.226 119.600 0.105 0.000 2.159 164 M HA -0.060 4.461 4.480 0.068 0.000 0.263 164 M C 1.747 178.044 176.300 -0.006 0.000 1.063 164 M CA 1.662 56.983 55.300 0.036 0.000 1.110 164 M CB -0.699 31.822 32.600 -0.131 0.000 1.374 164 M HN 0.771 nan 8.290 nan 0.000 0.411 165 Y N 0.589 120.948 120.300 0.099 0.000 2.145 165 Y HA -0.222 4.369 4.550 0.068 0.000 0.286 165 Y C 3.097 179.045 175.900 0.081 0.000 1.145 165 Y CA 2.041 60.184 58.100 0.073 0.000 1.148 165 Y CB -1.205 37.282 38.460 0.045 0.000 0.981 165 Y HN 0.389 nan 8.280 nan 0.000 0.507 166 T N -2.520 112.175 114.554 0.236 0.000 2.942 166 T HA -0.194 4.197 4.350 0.068 0.000 0.265 166 T C 1.759 176.548 174.700 0.149 0.000 1.062 166 T CA 0.799 62.992 62.100 0.156 0.000 1.139 166 T CB -0.969 67.978 68.868 0.131 0.000 0.883 166 T HN 0.295 nan 8.240 nan 0.000 0.468 167 F N 2.458 122.432 119.950 0.040 0.000 2.095 167 F HA -0.057 4.510 4.527 0.067 0.000 0.298 167 F C 2.213 178.076 175.800 0.105 0.000 1.104 167 F CA 1.005 59.037 58.000 0.054 0.000 1.232 167 F CB -0.748 38.231 39.000 -0.036 0.000 0.987 167 F HN 0.005 nan 8.300 nan 0.000 0.475 168 V N 0.092 119.988 119.914 -0.030 0.000 2.287 168 V HA -0.342 3.818 4.120 0.068 0.000 0.248 168 V C 2.370 178.375 176.094 -0.148 0.000 1.053 168 V CA 2.520 64.719 62.300 -0.169 0.000 1.027 168 V CB -1.127 30.649 31.823 -0.079 0.000 0.646 168 V HN 0.468 nan 8.190 nan 0.000 0.447 169 T N -0.593 113.929 114.554 -0.054 0.000 2.803 169 T HA -0.186 4.204 4.350 0.068 0.000 0.269 169 T C 2.045 176.674 174.700 -0.118 0.000 1.052 169 T CA 1.783 63.854 62.100 -0.048 0.000 1.136 169 T CB -0.243 68.630 68.868 0.008 0.000 0.864 169 T HN 0.465 nan 8.240 nan 0.000 0.467 170 S N -0.035 115.554 115.700 -0.184 0.000 2.453 170 S HA -0.043 4.467 4.470 0.068 0.000 0.231 170 S C 1.363 175.609 174.600 -0.590 0.000 1.005 170 S CA 0.871 58.852 58.200 -0.365 0.000 0.949 170 S CB -0.115 62.818 63.200 -0.444 0.000 0.774 170 S HN 0.673 nan 8.310 nan 0.000 0.510 171 H N -0.963 117.929 119.070 -0.297 0.000 3.241 171 H HA 0.410 5.006 4.556 0.067 0.000 0.260 171 H C -0.072 175.117 175.328 -0.231 0.000 1.084 171 H CA -0.382 55.499 56.048 -0.279 0.000 1.203 171 H CB 0.395 29.893 29.762 -0.439 0.000 1.524 171 H HN 0.159 nan 8.280 nan 0.000 0.521 172 L N 3.971 125.105 121.223 -0.148 0.000 2.416 172 L HA 0.177 4.557 4.340 0.068 0.000 0.272 172 L C -1.758 175.070 176.870 -0.070 0.000 1.161 172 L CA -1.899 52.832 54.840 -0.181 0.000 0.845 172 L CB 0.540 42.484 42.059 -0.191 0.000 1.119 172 L HN 0.065 nan 8.230 nan 0.000 0.464 173 P HA 0.195 nan 4.420 nan 0.000 0.272 173 P C -2.590 174.768 177.300 0.096 0.000 1.230 173 P CA -1.316 61.815 63.100 0.051 0.000 0.788 173 P CB -0.335 31.427 31.700 0.103 0.000 0.949 174 P HA 0.128 nan 4.420 nan 0.000 0.268 174 P C 0.944 178.311 177.300 0.112 0.000 1.205 174 P CA 0.931 64.078 63.100 0.079 0.000 0.771 174 P CB -0.046 31.685 31.700 0.052 0.000 0.858 175 G N 1.847 110.716 108.800 0.115 0.000 2.155 175 G HA2 -0.299 3.702 3.960 0.068 0.000 0.257 175 G HA3 -0.299 3.702 3.960 0.068 0.000 0.257 175 G C 0.077 175.064 174.900 0.145 0.000 0.983 175 G CA -0.434 44.732 45.100 0.110 0.000 0.676 175 G HN 0.538 nan 8.290 nan 0.000 0.528 176 F N 1.476 121.458 119.950 0.054 0.000 2.608 176 F HA 0.395 4.962 4.527 0.066 0.000 0.380 176 F C 0.506 176.356 175.800 0.084 0.000 1.083 176 F CA -0.006 58.034 58.000 0.066 0.000 1.266 176 F CB 0.374 39.404 39.000 0.048 0.000 1.076 176 F HN 0.185 nan 8.300 nan 0.000 0.574 177 N N 4.112 122.339 118.700 -0.790 0.000 2.483 177 N HA 0.208 4.989 4.740 0.068 0.000 0.267 177 N C 0.191 175.260 175.510 -0.736 0.000 0.998 177 N CA -0.519 52.232 53.050 -0.499 0.000 0.918 177 N CB 1.026 39.411 38.487 -0.169 0.000 1.215 177 N HN 0.587 nan 8.380 nan 0.000 0.500 178 E N 1.401 121.313 120.200 -0.480 0.000 2.265 178 E HA -0.149 4.241 4.350 0.068 0.000 0.196 178 E C 0.219 176.687 176.600 -0.219 0.000 0.996 178 E CA 1.319 57.486 56.400 -0.388 0.000 0.832 178 E CB 0.008 29.549 29.700 -0.265 0.000 0.756 178 E HN 0.676 nan 8.360 nan 0.000 0.491 179 Y N 0.041 120.398 120.300 0.095 0.000 2.500 179 Y HA 0.050 4.639 4.550 0.066 0.000 0.270 179 Y C 1.199 177.177 175.900 0.130 0.000 1.134 179 Y CA 0.380 58.597 58.100 0.196 0.000 1.293 179 Y CB 0.428 38.963 38.460 0.124 0.000 1.063 179 Y HN -0.016 nan 8.280 nan 0.000 0.534 180 D N -0.391 120.090 120.400 0.135 0.000 2.305 180 D HA -0.061 4.619 4.640 0.068 0.000 0.206 180 D C 0.302 176.653 176.300 0.084 0.000 0.974 180 D CA 0.155 54.202 54.000 0.078 0.000 0.871 180 D CB -0.281 40.523 40.800 0.007 0.000 0.947 180 D HN 0.136 nan 8.370 nan 0.000 0.516 181 F N 1.696 121.607 119.950 -0.064 0.000 2.629 181 F HA 0.085 4.654 4.527 0.070 0.000 0.369 181 F C -0.177 175.587 175.800 -0.060 0.000 1.125 181 F CA 0.036 58.025 58.000 -0.018 0.000 1.330 181 F CB 0.584 39.609 39.000 0.041 0.000 1.071 181 F HN -0.355 nan 8.300 nan 0.000 0.595 182 V N 7.795 127.147 119.914 -0.937 0.000 2.443 182 V HA 0.334 4.494 4.120 0.068 0.000 0.293 182 V C -2.002 173.391 176.094 -1.169 0.000 1.021 182 V CA -1.672 60.144 62.300 -0.806 0.000 0.848 182 V CB 1.386 32.964 31.823 -0.409 0.000 0.998 182 V HN 0.698 nan 8.190 nan 0.000 0.424 183 P HA 0.198 nan 4.420 nan 0.000 0.272 183 P C -0.374 176.735 177.300 -0.319 0.000 1.240 183 P CA -0.315 62.461 63.100 -0.539 0.000 0.791 183 P CB 0.752 32.239 31.700 -0.355 0.000 0.978 184 E N -0.089 120.060 120.200 -0.085 0.000 2.383 184 E HA 0.197 4.587 4.350 0.068 0.000 0.264 184 E C 0.062 176.522 176.600 -0.233 0.000 1.050 184 E CA 0.077 56.466 56.400 -0.018 0.000 0.896 184 E CB 0.519 30.378 29.700 0.265 0.000 0.982 184 E HN 0.279 nan 8.360 nan 0.000 0.424 185 S N 2.172 117.730 115.700 -0.236 0.000 2.472 185 S HA 0.730 5.240 4.470 0.068 0.000 0.303 185 S C -1.110 173.313 174.600 -0.294 0.000 1.099 185 S CA -0.636 57.309 58.200 -0.425 0.000 1.077 185 S CB 0.056 63.115 63.200 -0.234 0.000 1.031 185 S HN 0.387 nan 8.310 nan 0.000 0.487 186 F N 0.544 120.441 119.950 -0.087 0.000 2.817 186 F HA 0.504 5.071 4.527 0.067 0.000 0.317 186 F C -0.821 174.925 175.800 -0.091 0.000 1.168 186 F CA -1.388 56.560 58.000 -0.087 0.000 0.911 186 F CB 0.187 39.128 39.000 -0.098 0.000 1.337 186 F HN 0.384 nan 8.300 nan 0.000 0.464 187 D N 1.321 121.859 120.400 0.230 0.000 2.346 187 D HA 0.133 4.813 4.640 0.068 0.000 0.260 187 D C 1.034 177.442 176.300 0.178 0.000 1.252 187 D CA -0.055 54.018 54.000 0.121 0.000 0.895 187 D CB 0.983 41.828 40.800 0.075 0.000 1.097 187 D HN 0.763 nan 8.370 nan 0.000 0.489 188 R N 2.436 123.000 120.500 0.105 0.000 2.276 188 R HA 0.017 4.398 4.340 0.068 0.000 0.203 188 R C 0.570 176.940 176.300 0.117 0.000 1.017 188 R CA 0.561 56.747 56.100 0.144 0.000 1.010 188 R CB 0.248 30.595 30.300 0.078 0.000 0.900 188 R HN 0.186 nan 8.270 nan 0.000 0.469 189 D N 1.404 121.838 120.400 0.056 0.000 2.240 189 D HA -0.020 4.660 4.640 0.068 0.000 0.206 189 D C 1.225 177.542 176.300 0.028 0.000 0.963 189 D CA 1.024 55.036 54.000 0.021 0.000 0.863 189 D CB 0.178 40.971 40.800 -0.011 0.000 0.973 189 D HN 0.334 nan 8.370 nan 0.000 0.501 190 K N -0.026 120.397 120.400 0.039 0.000 2.334 190 K HA 0.101 4.462 4.320 0.068 0.000 0.195 190 K C 0.326 176.938 176.600 0.019 0.000 1.045 190 K CA 0.372 56.672 56.287 0.021 0.000 1.004 190 K CB 0.637 33.143 32.500 0.010 0.000 0.837 190 K HN -0.069 nan 8.250 nan 0.000 0.510 191 T N 2.597 117.179 114.554 0.046 0.000 2.771 191 T HA 0.251 4.642 4.350 0.068 0.000 0.291 191 T C 0.076 174.851 174.700 0.124 0.000 0.954 191 T CA -0.528 61.555 62.100 -0.028 0.000 1.045 191 T CB 1.049 69.738 68.868 -0.297 0.000 0.917 191 T HN -0.087 nan 8.240 nan 0.000 0.484 192 I N 2.945 123.556 120.570 0.069 0.000 2.496 192 I HA 0.219 4.429 4.170 0.068 0.000 0.285 192 I C 1.240 177.448 176.117 0.152 0.000 1.080 192 I CA -0.276 61.085 61.300 0.101 0.000 1.404 192 I CB 0.460 38.485 38.000 0.042 0.000 1.403 192 I HN 0.793 nan 8.210 nan 0.000 0.539 193 A N 7.430 130.290 122.820 0.066 0.000 1.887 193 A HA 0.275 4.636 4.320 0.068 0.000 0.210 193 A C 0.572 178.147 177.584 -0.014 0.000 1.221 193 A CA 0.770 52.724 52.037 -0.137 0.000 0.635 193 A CB 0.267 19.004 19.000 -0.439 0.000 0.881 193 A HN 0.498 nan 8.150 nan 0.000 0.456 194 L N 0.132 121.380 121.223 0.043 0.000 2.408 194 L HA 0.531 4.912 4.340 0.068 0.000 0.268 194 L C -1.222 175.698 176.870 0.083 0.000 0.986 194 L CA -0.159 54.727 54.840 0.077 0.000 0.820 194 L CB 1.609 43.767 42.059 0.165 0.000 1.303 194 L HN 0.269 nan 8.230 nan 0.000 0.411 195 I N 4.045 124.659 120.570 0.073 0.000 2.371 195 I HA 0.325 4.535 4.170 0.068 0.000 0.282 195 I C -0.068 176.108 176.117 0.099 0.000 1.031 195 I CA -0.224 61.126 61.300 0.082 0.000 1.180 195 I CB 1.215 39.256 38.000 0.068 0.000 1.336 195 I HN 0.371 nan 8.210 nan 0.000 0.467 196 M N 4.274 123.946 119.600 0.120 0.000 2.444 196 M HA 0.384 4.904 4.480 0.068 0.000 0.319 196 M C -0.177 176.210 176.300 0.144 0.000 1.183 196 M CA -0.609 54.770 55.300 0.132 0.000 1.032 196 M CB 1.090 33.774 32.600 0.140 0.000 1.569 196 M HN 0.347 nan 8.290 nan 0.000 0.468 197 N N 0.541 119.337 118.700 0.160 0.000 2.479 197 N HA 0.290 5.071 4.740 0.068 0.000 0.285 197 N C -0.348 175.277 175.510 0.190 0.000 1.075 197 N CA -0.025 53.139 53.050 0.189 0.000 0.967 197 N CB 1.347 39.986 38.487 0.254 0.000 1.137 197 N HN 0.500 nan 8.380 nan 0.000 0.472 205 P HA 0.212 nan 4.420 nan 0.000 0.268 205 P C -0.980 176.301 177.300 -0.032 0.000 1.208 205 P CA -0.058 63.040 63.100 -0.002 0.000 0.777 205 P CB 0.565 32.307 31.700 0.070 0.000 0.875 206 K N 0.196 120.568 120.400 -0.047 0.000 2.168 206 K HA 0.654 5.015 4.320 0.068 0.000 0.239 206 K C 0.307 176.961 176.600 0.090 0.000 0.999 206 K CA -0.861 55.389 56.287 -0.061 0.000 0.900 206 K CB 1.040 33.325 32.500 -0.358 0.000 1.111 206 K HN 0.516 nan 8.250 nan 0.000 0.452 207 G N 0.270 109.150 108.800 0.133 0.000 2.319 207 G HA2 0.408 4.408 3.960 0.068 0.000 0.308 207 G HA3 0.408 4.408 3.960 0.068 0.000 0.308 207 G C -0.866 174.179 174.900 0.240 0.000 1.117 207 G CA -0.463 44.736 45.100 0.165 0.000 0.903 207 G HN 0.257 nan 8.290 nan 0.000 0.436 208 V N 2.606 122.640 119.914 0.200 0.000 2.318 208 V HA 0.513 4.674 4.120 0.068 0.000 0.271 208 V C 0.746 176.886 176.094 0.076 0.000 1.030 208 V CA -0.785 61.599 62.300 0.141 0.000 0.844 208 V CB 0.891 32.788 31.823 0.124 0.000 1.015 208 V HN 0.961 nan 8.190 nan 0.000 0.460 209 A N 7.234 130.077 122.820 0.039 0.000 2.354 209 A HA 0.721 5.082 4.320 0.068 0.000 0.281 209 A C -0.409 177.178 177.584 0.005 0.000 1.174 209 A CA -0.190 51.864 52.037 0.029 0.000 0.828 209 A CB -0.001 19.012 19.000 0.022 0.000 1.099 209 A HN 0.823 nan 8.150 nan 0.000 0.516 210 L N 5.131 126.368 121.223 0.024 0.000 2.345 210 L HA 0.346 4.726 4.340 0.068 0.000 0.274 210 L C -2.435 174.445 176.870 0.015 0.000 0.999 210 L CA -2.065 52.776 54.840 0.002 0.000 0.849 210 L CB 1.929 43.998 42.059 0.016 0.000 1.220 210 L HN 0.432 nan 8.230 nan 0.000 0.422 211 P HA -0.013 nan 4.420 nan 0.000 0.269 211 P C 0.704 178.053 177.300 0.082 0.000 1.217 211 P CA -0.114 63.027 63.100 0.068 0.000 0.783 211 P CB 0.504 32.226 31.700 0.037 0.000 0.898 212 H N 1.137 120.247 119.070 0.066 0.000 2.390 212 H HA -0.204 4.393 4.556 0.068 0.000 0.298 212 H C 2.079 177.390 175.328 -0.028 0.000 1.106 212 H CA 1.637 57.734 56.048 0.082 0.000 1.297 212 H CB 0.139 30.028 29.762 0.212 0.000 1.375 212 H HN 0.435 nan 8.280 nan 0.000 0.509 213 R N 0.841 121.384 120.500 0.073 0.000 2.119 213 R HA -0.173 4.207 4.340 0.068 0.000 0.246 213 R C 2.553 178.755 176.300 -0.163 0.000 1.146 213 R CA 2.260 58.324 56.100 -0.061 0.000 0.962 213 R CB -0.306 29.947 30.300 -0.078 0.000 0.863 213 R HN 0.448 nan 8.270 nan 0.000 0.442 214 T N -2.077 112.381 114.554 -0.161 0.000 2.821 214 T HA -0.008 4.382 4.350 0.068 0.000 0.267 214 T C 1.970 176.455 174.700 -0.359 0.000 1.046 214 T CA 1.113 63.071 62.100 -0.238 0.000 1.139 214 T CB -0.280 68.451 68.868 -0.228 0.000 0.871 214 T HN 0.346 nan 8.240 nan 0.000 0.454 215 A N 0.603 123.205 122.820 -0.363 0.000 1.930 215 A HA 0.013 4.374 4.320 0.068 0.000 0.217 215 A C 2.787 179.755 177.584 -1.026 0.000 1.175 215 A CA 1.417 53.108 52.037 -0.577 0.000 0.627 215 A CB -1.415 17.382 19.000 -0.338 0.000 0.815 215 A HN 0.737 nan 8.150 nan 0.000 0.443 216 C N -1.280 117.655 119.300 -0.608 0.000 2.425 216 C HA -0.056 4.444 4.460 0.068 0.000 0.277 216 C C 2.699 177.485 174.990 -0.339 0.000 1.280 216 C CA 1.003 59.775 59.018 -0.410 0.000 1.744 216 C CB -1.283 26.364 27.740 -0.155 0.000 1.989 216 C HN 0.455 nan 8.230 nan 0.000 0.491 217 V N 1.168 120.848 119.914 -0.390 0.000 2.307 217 V HA -0.168 3.993 4.120 0.068 0.000 0.245 217 V C 2.722 178.521 176.094 -0.492 0.000 1.045 217 V CA 2.075 64.110 62.300 -0.441 0.000 1.024 217 V CB -0.701 30.865 31.823 -0.429 0.000 0.651 217 V HN 0.403 nan 8.190 nan 0.000 0.449 218 R N 0.628 120.883 120.500 -0.408 0.000 2.119 218 R HA -0.206 4.174 4.340 0.068 0.000 0.246 218 R C 1.875 178.203 176.300 0.048 0.000 1.146 218 R CA 2.092 58.072 56.100 -0.201 0.000 0.962 218 R CB -0.857 29.344 30.300 -0.165 0.000 0.863 218 R HN 0.429 nan 8.270 nan 0.000 0.442 219 F N -0.031 119.908 119.950 -0.019 0.000 2.365 219 F HA 0.054 4.622 4.527 0.068 0.000 0.300 219 F C 2.608 178.446 175.800 0.064 0.000 1.090 219 F CA 1.038 59.058 58.000 0.033 0.000 1.408 219 F CB -1.280 37.744 39.000 0.040 0.000 1.060 219 F HN 0.157 nan 8.300 nan 0.000 0.534 220 S N -0.532 115.282 115.700 0.191 0.000 2.345 220 S HA -0.182 4.329 4.470 0.068 0.000 0.220 220 S C 1.941 176.734 174.600 0.321 0.000 1.031 220 S CA 1.408 59.756 58.200 0.247 0.000 0.996 220 S CB -0.553 62.805 63.200 0.264 0.000 0.882 220 S HN 0.534 nan 8.310 nan 0.000 0.445 221 H N 0.719 119.946 119.070 0.261 0.000 2.319 221 H HA -0.013 4.583 4.556 0.067 0.000 0.299 221 H C 2.557 178.030 175.328 0.242 0.000 1.092 221 H CA 1.006 57.192 56.048 0.230 0.000 1.302 221 H CB -0.291 29.564 29.762 0.156 0.000 1.373 221 H HN 0.556 nan 8.280 nan 0.000 0.497 222 A N 1.674 124.703 122.820 0.348 0.000 1.940 222 A HA -0.206 4.154 4.320 0.068 0.000 0.219 222 A C 2.162 179.897 177.584 0.252 0.000 1.176 222 A CA 1.870 54.066 52.037 0.265 0.000 0.631 222 A CB -0.383 18.732 19.000 0.192 0.000 0.814 222 A HN 0.564 nan 8.150 nan 0.000 0.446 223 R N -0.488 120.165 120.500 0.255 0.000 2.359 223 R HA 0.151 4.532 4.340 0.068 0.000 0.231 223 R C -0.382 176.120 176.300 0.336 0.000 0.913 223 R CA -0.010 56.240 56.100 0.250 0.000 1.075 223 R CB -0.326 30.082 30.300 0.180 0.000 1.087 223 R HN 0.357 nan 8.270 nan 0.000 0.515 224 D N 2.653 123.254 120.400 0.334 0.000 2.417 224 D HA 0.042 4.723 4.640 0.068 0.000 0.250 224 D C -1.574 174.790 176.300 0.107 0.000 1.166 224 D CA -1.730 52.432 54.000 0.271 0.000 0.881 224 D CB 1.694 42.711 40.800 0.361 0.000 1.164 224 D HN -0.022 nan 8.370 nan 0.000 0.467 225 P HA -0.062 nan 4.420 nan 0.000 0.225 225 P C 1.170 178.377 177.300 -0.154 0.000 1.148 225 P CA 0.498 63.471 63.100 -0.212 0.000 0.779 225 P CB 0.453 31.812 31.700 -0.567 0.000 0.780 226 I N -2.931 117.554 120.570 -0.141 0.000 3.039 226 I HA 0.075 4.285 4.170 0.068 0.000 0.270 226 I C 1.550 177.434 176.117 -0.389 0.000 1.150 226 I CA 0.919 62.047 61.300 -0.288 0.000 1.448 226 I CB -1.078 36.680 38.000 -0.402 0.000 1.197 226 I HN -0.116 nan 8.210 nan 0.000 0.450 227 F N 0.533 120.493 119.950 0.017 0.000 2.695 227 F HA 0.405 4.972 4.527 0.067 0.000 0.303 227 F C 1.350 177.193 175.800 0.072 0.000 1.091 227 F CA -0.010 57.996 58.000 0.011 0.000 1.300 227 F CB 0.444 39.414 39.000 -0.050 0.000 1.071 227 F HN -0.003 nan 8.300 nan 0.000 0.578 228 G N -0.341 108.596 108.800 0.228 0.000 3.137 228 G HA2 0.364 4.365 3.960 0.068 0.000 0.196 228 G HA3 0.364 4.365 3.960 0.068 0.000 0.196 228 G C -1.425 173.612 174.900 0.229 0.000 1.135 228 G CA -0.780 44.473 45.100 0.255 0.000 0.803 228 G HN 0.052 nan 8.290 nan 0.000 0.619 229 N N 0.354 119.226 118.700 0.287 0.000 2.346 229 N HA 0.390 5.171 4.740 0.068 0.000 0.289 229 N C -0.653 175.024 175.510 0.279 0.000 1.027 229 N CA -0.481 52.742 53.050 0.288 0.000 0.864 229 N CB 2.627 41.376 38.487 0.436 0.000 1.370 229 N HN 0.465 nan 8.380 nan 0.000 0.481 230 Q N 1.702 121.596 119.800 0.157 0.000 2.315 230 Q HA 0.098 4.479 4.340 0.068 0.000 0.289 230 Q C -0.390 175.747 176.000 0.228 0.000 1.044 230 Q CA 0.237 56.117 55.803 0.128 0.000 0.920 230 Q CB 0.613 29.362 28.738 0.019 0.000 1.214 230 Q HN 0.537 nan 8.270 nan 0.000 0.392 231 I N 5.862 126.557 120.570 0.209 0.000 2.494 231 I HA 0.071 4.281 4.170 0.068 0.000 0.289 231 I C -0.196 176.015 176.117 0.156 0.000 1.106 231 I CA 0.388 61.827 61.300 0.232 0.000 1.369 231 I CB 0.024 38.086 38.000 0.103 0.000 1.410 231 I HN 0.447 nan 8.210 nan 0.000 0.523 232 I N 8.321 128.990 120.570 0.165 0.000 2.533 232 I HA 0.350 4.560 4.170 0.068 0.000 0.290 232 I C -2.328 173.799 176.117 0.018 0.000 1.056 232 I CA -2.202 59.122 61.300 0.040 0.000 1.057 232 I CB 2.086 40.063 38.000 -0.038 0.000 1.240 232 I HN 0.251 nan 8.210 nan 0.000 0.423 233 P HA -0.011 nan 4.420 nan 0.000 0.264 233 P C -0.346 176.922 177.300 -0.055 0.000 1.179 233 P CA 0.549 63.636 63.100 -0.022 0.000 0.763 233 P CB 0.252 31.940 31.700 -0.020 0.000 0.806 234 D N -0.908 119.457 120.400 -0.060 0.000 2.870 234 D HA -0.139 4.542 4.640 0.068 0.000 0.228 234 D C -0.660 175.553 176.300 -0.145 0.000 1.147 234 D CA 1.156 55.108 54.000 -0.080 0.000 0.757 234 D CB -1.314 39.449 40.800 -0.061 0.000 1.091 234 D HN 0.311 nan 8.370 nan 0.000 0.429 235 T N 0.486 114.910 114.554 -0.217 0.000 2.884 235 T HA 0.565 4.955 4.350 0.068 0.000 0.298 235 T C 0.262 174.710 174.700 -0.420 0.000 0.998 235 T CA 0.298 62.128 62.100 -0.450 0.000 1.124 235 T CB 1.465 69.758 68.868 -0.958 0.000 0.931 235 T HN 0.303 nan 8.240 nan 0.000 0.531 236 A N 4.019 126.607 122.820 -0.386 0.000 2.371 236 A HA 0.752 5.113 4.320 0.068 0.000 0.311 236 A C -0.785 176.587 177.584 -0.353 0.000 1.068 236 A CA -0.780 51.071 52.037 -0.311 0.000 0.744 236 A CB 0.885 19.766 19.000 -0.198 0.000 1.239 236 A HN 0.668 nan 8.150 nan 0.000 0.435 237 I N 2.020 122.371 120.570 -0.365 0.000 2.493 237 I HA 0.442 4.653 4.170 0.068 0.000 0.298 237 I C -0.794 175.183 176.117 -0.233 0.000 0.998 237 I CA -0.786 60.299 61.300 -0.359 0.000 1.137 237 I CB 1.524 39.172 38.000 -0.587 0.000 1.310 237 I HN 0.582 nan 8.210 nan 0.000 0.445 238 L N 4.687 125.804 121.223 -0.177 0.000 2.298 238 L HA 0.486 4.867 4.340 0.068 0.000 0.284 238 L C -0.228 176.636 176.870 -0.010 0.000 1.013 238 L CA 0.205 54.965 54.840 -0.134 0.000 0.824 238 L CB 1.337 43.236 42.059 -0.266 0.000 1.221 238 L HN 0.629 nan 8.230 nan 0.000 0.418 239 S N 3.589 119.321 115.700 0.053 0.000 2.596 239 S HA 0.487 4.998 4.470 0.068 0.000 0.318 239 S C 0.357 175.016 174.600 0.098 0.000 1.097 239 S CA -0.272 57.997 58.200 0.116 0.000 1.080 239 S CB 1.166 64.498 63.200 0.219 0.000 0.991 239 S HN 0.719 nan 8.310 nan 0.000 0.471 240 V N 3.611 123.588 119.914 0.104 0.000 3.483 240 V HA 0.434 4.594 4.120 0.068 0.000 0.301 240 V C 0.351 176.416 176.094 -0.049 0.000 1.389 240 V CA 0.132 62.473 62.300 0.068 0.000 1.101 240 V CB -0.241 31.711 31.823 0.214 0.000 0.971 240 V HN 0.688 nan 8.190 nan 0.000 0.434 241 V N -1.319 118.527 119.914 -0.115 0.000 2.686 241 V HA 0.628 4.788 4.120 0.068 0.000 0.295 241 V C -2.270 173.691 176.094 -0.221 0.000 1.057 241 V CA -2.318 59.864 62.300 -0.197 0.000 1.012 241 V CB 0.563 32.140 31.823 -0.410 0.000 1.006 241 V HN 0.267 nan 8.190 nan 0.000 0.477 242 P HA 0.158 nan 4.420 nan 0.000 0.267 242 P C 0.192 177.288 177.300 -0.340 0.000 1.205 242 P CA 0.058 62.892 63.100 -0.443 0.000 0.765 242 P CB 0.309 31.617 31.700 -0.653 0.000 0.828 243 F N 1.757 121.387 119.950 -0.533 0.000 2.365 243 F HA -0.114 4.453 4.527 0.066 0.000 0.300 243 F C 2.135 177.665 175.800 -0.450 0.000 1.090 243 F CA 1.354 58.998 58.000 -0.593 0.000 1.408 243 F CB -1.689 36.521 39.000 -1.316 0.000 1.060 243 F HN 0.535 nan 8.300 nan 0.000 0.534 244 H N -3.401 115.655 119.070 -0.023 0.000 2.547 244 H HA 0.079 4.675 4.556 0.067 0.000 0.266 244 H C 0.851 176.254 175.328 0.124 0.000 0.988 244 H CA 0.349 56.471 56.048 0.122 0.000 1.147 244 H CB -0.643 29.189 29.762 0.116 0.000 1.365 244 H HN 0.193 nan 8.280 nan 0.000 0.589 245 H N 0.242 119.241 119.070 -0.118 0.000 2.533 245 H HA 0.293 4.889 4.556 0.067 0.000 0.343 245 H C 1.128 176.529 175.328 0.122 0.000 1.160 245 H CA 0.040 56.120 56.048 0.053 0.000 1.218 245 H CB 1.899 31.650 29.762 -0.019 0.000 1.566 245 H HN 0.361 nan 8.280 nan 0.000 0.522 246 G N 2.956 111.544 108.800 -0.354 0.000 2.450 246 G HA2 -0.295 3.706 3.960 0.068 0.000 0.220 246 G HA3 -0.295 3.706 3.960 0.068 0.000 0.220 246 G C 1.206 176.306 174.900 0.332 0.000 1.130 246 G CA 0.284 45.435 45.100 0.085 0.000 0.760 246 G HN 0.581 nan 8.290 nan 0.000 0.557 247 F N 2.619 122.702 119.950 0.223 0.000 2.075 247 F HA 0.001 4.571 4.527 0.072 0.000 0.297 247 F C 2.513 178.438 175.800 0.208 0.000 1.113 247 F CA 1.400 59.551 58.000 0.252 0.000 1.218 247 F CB -0.914 38.269 39.000 0.306 0.000 0.984 247 F HN 0.127 nan 8.300 nan 0.000 0.472 248 G N -0.014 108.917 108.800 0.218 0.000 2.408 248 G HA2 -0.276 3.724 3.960 0.068 0.000 0.217 248 G HA3 -0.276 3.724 3.960 0.068 0.000 0.217 248 G C 1.594 176.569 174.900 0.124 0.000 1.150 248 G CA 0.931 46.104 45.100 0.121 0.000 0.776 248 G HN 0.406 nan 8.290 nan 0.000 0.542 249 M N 0.062 119.706 119.600 0.074 0.000 2.067 249 M HA 0.154 4.675 4.480 0.068 0.000 0.260 249 M C 1.862 178.014 176.300 -0.246 0.000 1.069 249 M CA 1.482 56.723 55.300 -0.099 0.000 1.117 249 M CB -0.497 31.875 32.600 -0.380 0.000 1.334 249 M HN 0.124 nan 8.290 nan 0.000 0.407 250 F N -0.372 119.645 119.950 0.111 0.000 2.569 250 F HA 0.094 4.663 4.527 0.070 0.000 0.295 250 F C 2.409 178.197 175.800 -0.020 0.000 1.115 250 F CA 1.295 59.338 58.000 0.071 0.000 1.450 250 F CB -1.293 37.744 39.000 0.062 0.000 1.107 250 F HN 0.333 nan 8.300 nan 0.000 0.563 251 T N -3.302 111.285 114.554 0.055 0.000 2.777 251 T HA -0.157 4.234 4.350 0.068 0.000 0.266 251 T C 1.961 176.214 174.700 -0.744 0.000 1.040 251 T CA 1.932 63.844 62.100 -0.314 0.000 1.141 251 T CB -0.996 67.789 68.868 -0.139 0.000 0.868 251 T HN 0.147 nan 8.240 nan 0.000 0.444 252 T N 2.484 116.794 114.554 -0.407 0.000 2.777 252 T HA 0.151 4.542 4.350 0.068 0.000 0.266 252 T C 1.973 176.365 174.700 -0.513 0.000 1.040 252 T CA 1.058 62.882 62.100 -0.459 0.000 1.141 252 T CB -0.555 67.893 68.868 -0.699 0.000 0.868 252 T HN 0.254 nan 8.240 nan 0.000 0.444 253 L N 0.815 121.812 121.223 -0.377 0.000 2.042 253 L HA -0.073 4.307 4.340 0.068 0.000 0.210 253 L C 2.991 179.741 176.870 -0.201 0.000 1.076 253 L CA 1.444 56.168 54.840 -0.194 0.000 0.749 253 L CB -0.975 41.196 42.059 0.186 0.000 0.893 253 L HN 0.375 nan 8.230 nan 0.000 0.432 254 G N -1.167 107.558 108.800 -0.125 0.000 2.422 254 G HA2 -0.270 3.731 3.960 0.068 0.000 0.218 254 G HA3 -0.270 3.731 3.960 0.068 0.000 0.218 254 G C 1.261 176.023 174.900 -0.230 0.000 1.146 254 G CA 0.449 45.468 45.100 -0.135 0.000 0.769 254 G HN 0.237 nan 8.290 nan 0.000 0.547 255 Y N 0.741 120.926 120.300 -0.191 0.000 2.224 255 Y HA 0.045 4.636 4.550 0.068 0.000 0.289 255 Y C 2.753 178.408 175.900 -0.408 0.000 1.146 255 Y CA 0.176 58.097 58.100 -0.300 0.000 1.182 255 Y CB -0.809 37.587 38.460 -0.106 0.000 0.983 255 Y HN 0.093 nan 8.280 nan 0.000 0.524 256 L N -0.940 120.165 121.223 -0.198 0.000 2.046 256 L HA -0.224 4.157 4.340 0.068 0.000 0.208 256 L C 2.296 179.121 176.870 -0.075 0.000 1.077 256 L CA 0.830 55.601 54.840 -0.116 0.000 0.747 256 L CB -0.593 41.364 42.059 -0.170 0.000 0.896 256 L HN 0.167 nan 8.230 nan 0.000 0.432 257 I N -0.283 120.148 120.570 -0.231 0.000 2.248 257 I HA -0.330 3.881 4.170 0.068 0.000 0.248 257 I C 2.275 178.307 176.117 -0.142 0.000 1.107 257 I CA 1.458 62.618 61.300 -0.233 0.000 1.373 257 I CB -0.874 36.850 38.000 -0.461 0.000 1.055 257 I HN 0.444 nan 8.210 nan 0.000 0.418 258 C N 0.390 119.459 119.300 -0.385 0.000 2.562 258 C HA 0.266 4.767 4.460 0.068 0.000 0.266 258 C C 1.877 176.386 174.990 -0.802 0.000 1.382 258 C CA 0.522 59.140 59.018 -0.667 0.000 1.742 258 C CB -0.982 25.858 27.740 -1.500 0.000 1.812 258 C HN 0.763 nan 8.230 nan 0.000 0.559 259 G N 0.410 108.665 108.800 -0.909 0.000 2.143 259 G HA2 -0.243 3.758 3.960 0.068 0.000 0.248 259 G HA3 -0.243 3.758 3.960 0.068 0.000 0.248 259 G C -0.043 174.543 174.900 -0.522 0.000 0.991 259 G CA -0.205 43.964 45.100 -1.552 0.000 0.689 259 G HN 0.347 nan 8.290 nan 0.000 0.522 260 F N 0.079 119.854 119.950 -0.292 0.000 2.440 260 F HA 0.500 5.066 4.527 0.066 0.000 0.323 260 F C 1.292 176.974 175.800 -0.197 0.000 1.192 260 F CA -1.459 56.402 58.000 -0.232 0.000 1.252 260 F CB 0.500 39.346 39.000 -0.258 0.000 1.214 260 F HN 0.130 nan 8.300 nan 0.000 0.578 261 R N 1.282 121.770 120.500 -0.021 0.000 2.196 261 R HA 0.486 4.866 4.340 0.068 0.000 0.340 261 R C -1.752 174.401 176.300 -0.244 0.000 1.043 261 R CA -0.258 55.750 56.100 -0.155 0.000 0.883 261 R CB 0.392 30.608 30.300 -0.140 0.000 1.078 261 R HN 0.448 nan 8.270 nan 0.000 0.462 262 V N 6.293 125.997 119.914 -0.351 0.000 2.334 262 V HA 0.175 4.336 4.120 0.068 0.000 0.267 262 V C 0.004 176.033 176.094 -0.109 0.000 1.040 262 V CA -0.661 61.478 62.300 -0.268 0.000 0.866 262 V CB 1.277 32.879 31.823 -0.369 0.000 1.019 262 V HN 0.495 nan 8.190 nan 0.000 0.468 263 V N 7.192 127.020 119.914 -0.142 0.000 2.406 263 V HA 0.433 4.593 4.120 0.068 0.000 0.272 263 V C -0.040 176.033 176.094 -0.035 0.000 1.043 263 V CA -0.430 61.762 62.300 -0.180 0.000 0.915 263 V CB 1.194 32.789 31.823 -0.380 0.000 0.988 263 V HN 0.771 nan 8.190 nan 0.000 0.466 264 L N 3.794 125.039 121.223 0.038 0.000 2.330 264 L HA 0.903 5.283 4.340 0.068 0.000 0.271 264 L C -0.521 176.335 176.870 -0.022 0.000 1.013 264 L CA -0.560 54.331 54.840 0.085 0.000 0.816 264 L CB 1.759 43.951 42.059 0.221 0.000 1.287 264 L HN 0.502 nan 8.230 nan 0.000 0.435 265 M N 1.684 121.265 119.600 -0.031 0.000 2.518 265 M HA 0.387 4.908 4.480 0.068 0.000 0.300 265 M C -0.788 175.522 176.300 0.016 0.000 1.175 265 M CA -0.492 54.787 55.300 -0.035 0.000 0.890 265 M CB 2.396 34.968 32.600 -0.046 0.000 1.710 265 M HN 0.823 nan 8.290 nan 0.000 0.453 266 Y N -1.838 118.591 120.300 0.216 0.000 2.445 266 Y HA 0.627 5.211 4.550 0.058 0.000 0.247 266 Y C 0.306 176.198 175.900 -0.013 0.000 1.129 266 Y CA -0.462 57.618 58.100 -0.033 0.000 1.251 266 Y CB -0.085 38.299 38.460 -0.127 0.000 1.176 266 Y HN 0.548 nan 8.280 nan 0.000 0.522 267 R N 0.941 121.434 120.500 -0.012 0.000 2.514 267 R HA 0.510 4.891 4.340 0.068 0.000 0.296 267 R C -1.488 174.869 176.300 0.094 0.000 1.012 267 R CA -0.843 55.304 56.100 0.080 0.000 0.897 267 R CB -0.338 29.983 30.300 0.034 0.000 1.184 267 R HN 0.331 nan 8.270 nan 0.000 0.440 268 F N 2.303 122.229 119.950 -0.041 0.000 2.538 268 F HA 0.381 4.954 4.527 0.076 0.000 0.371 268 F C 0.118 175.848 175.800 -0.115 0.000 1.087 268 F CA 0.487 58.425 58.000 -0.104 0.000 1.250 268 F CB 0.877 39.736 39.000 -0.235 0.000 1.110 268 F HN 0.690 nan 8.300 nan 0.000 0.570 269 E N 4.544 124.108 120.200 -1.060 0.000 2.308 269 E HA 0.083 4.474 4.350 0.068 0.000 0.275 269 E C 0.142 176.129 176.600 -1.022 0.000 0.890 269 E CA -0.644 55.253 56.400 -0.839 0.000 0.754 269 E CB 2.037 31.546 29.700 -0.318 0.000 1.207 269 E HN 0.763 nan 8.360 nan 0.000 0.426 270 E N 2.420 122.221 120.200 -0.665 0.000 2.017 270 E HA -0.248 4.143 4.350 0.068 0.000 0.193 270 E C 0.998 177.584 176.600 -0.024 0.000 0.997 270 E CA 1.728 57.991 56.400 -0.229 0.000 0.804 270 E CB 0.256 30.069 29.700 0.188 0.000 0.757 270 E HN 0.549 nan 8.360 nan 0.000 0.448 271 E N 0.205 120.398 120.200 -0.012 0.000 2.051 271 E HA -0.197 4.194 4.350 0.068 0.000 0.192 271 E C 2.160 178.735 176.600 -0.041 0.000 0.991 271 E CA 0.958 57.384 56.400 0.043 0.000 0.799 271 E CB -0.142 29.615 29.700 0.095 0.000 0.748 271 E HN 0.201 nan 8.360 nan 0.000 0.449 272 L N 0.485 121.657 121.223 -0.086 0.000 2.042 272 L HA -0.156 4.225 4.340 0.068 0.000 0.210 272 L C 2.033 178.830 176.870 -0.121 0.000 1.076 272 L CA 1.583 56.353 54.840 -0.117 0.000 0.749 272 L CB -0.570 41.390 42.059 -0.165 0.000 0.893 272 L HN 0.088 nan 8.230 nan 0.000 0.432 273 F N -0.474 119.330 119.950 -0.245 0.000 2.075 273 F HA -0.227 4.340 4.527 0.068 0.000 0.297 273 F C 2.127 177.850 175.800 -0.129 0.000 1.113 273 F CA 1.934 59.851 58.000 -0.139 0.000 1.218 273 F CB -0.251 38.729 39.000 -0.033 0.000 0.984 273 F HN 0.036 nan 8.300 nan 0.000 0.472 274 L N -0.070 121.133 121.223 -0.033 0.000 2.046 274 L HA -0.201 4.180 4.340 0.068 0.000 0.208 274 L C 2.674 179.171 176.870 -0.621 0.000 1.077 274 L CA 1.645 56.218 54.840 -0.446 0.000 0.747 274 L CB -0.757 40.771 42.059 -0.885 0.000 0.896 274 L HN 0.109 nan 8.230 nan 0.000 0.432 275 R N -0.158 120.073 120.500 -0.448 0.000 2.092 275 R HA -0.126 4.255 4.340 0.068 0.000 0.231 275 R C 2.413 178.602 176.300 -0.185 0.000 1.119 275 R CA 1.559 57.590 56.100 -0.116 0.000 0.970 275 R CB -0.010 30.311 30.300 0.035 0.000 0.864 275 R HN 0.243 nan 8.270 nan 0.000 0.440 276 S N 1.050 116.617 115.700 -0.222 0.000 2.355 276 S HA -0.099 4.411 4.470 0.068 0.000 0.222 276 S C 1.893 176.408 174.600 -0.142 0.000 1.031 276 S CA 1.080 59.182 58.200 -0.163 0.000 0.993 276 S CB -0.220 62.957 63.200 -0.038 0.000 0.859 276 S HN 0.273 nan 8.310 nan 0.000 0.453 277 L N 1.392 122.446 121.223 -0.280 0.000 2.013 277 L HA -0.272 4.109 4.340 0.068 0.000 0.212 277 L C 2.899 179.706 176.870 -0.105 0.000 1.073 277 L CA 1.877 56.583 54.840 -0.224 0.000 0.753 277 L CB -0.628 41.278 42.059 -0.256 0.000 0.890 277 L HN 0.445 nan 8.230 nan 0.000 0.432 278 Q N -0.045 119.706 119.800 -0.082 0.000 1.993 278 Q HA -0.229 4.151 4.340 0.068 0.000 0.202 278 Q C 1.681 177.641 176.000 -0.066 0.000 0.984 278 Q CA 2.076 57.871 55.803 -0.013 0.000 0.837 278 Q CB 0.080 28.875 28.738 0.096 0.000 0.902 278 Q HN 0.415 nan 8.270 nan 0.000 0.423 279 D N -0.761 119.542 120.400 -0.162 0.000 2.234 279 D HA -0.084 4.596 4.640 0.068 0.000 0.205 279 D C 0.837 176.980 176.300 -0.262 0.000 0.962 279 D CA 0.834 54.681 54.000 -0.255 0.000 0.855 279 D CB 0.036 40.589 40.800 -0.412 0.000 0.951 279 D HN 0.368 nan 8.370 nan 0.000 0.500 280 Y N 0.608 120.859 120.300 -0.083 0.000 2.461 280 Y HA 0.208 4.782 4.550 0.039 0.000 0.277 280 Y C 0.365 176.206 175.900 -0.098 0.000 1.182 280 Y CA -0.430 57.615 58.100 -0.091 0.000 1.276 280 Y CB -0.195 38.196 38.460 -0.115 0.000 1.087 280 Y HN -0.230 nan 8.280 nan 0.000 0.519 281 K N 0.413 120.826 120.400 0.021 0.000 3.156 281 K HA -0.194 4.167 4.320 0.068 0.000 0.266 281 K C -0.564 176.011 176.600 -0.042 0.000 0.966 281 K CA 0.102 56.380 56.287 -0.016 0.000 0.719 281 K CB -1.454 31.035 32.500 -0.018 0.000 1.333 281 K HN 0.205 nan 8.250 nan 0.000 0.468 282 I N 1.442 121.980 120.570 -0.054 0.000 2.710 282 I HA -0.096 4.115 4.170 0.068 0.000 0.286 282 I C 1.711 177.761 176.117 -0.112 0.000 1.181 282 I CA 0.698 61.934 61.300 -0.107 0.000 1.430 282 I CB 1.131 39.045 38.000 -0.142 0.000 1.367 282 I HN 0.286 nan 8.210 nan 0.000 0.577 283 Q N 3.064 122.773 119.800 -0.151 0.000 2.324 283 Q HA 0.098 4.478 4.340 0.068 0.000 0.207 283 Q C 0.430 176.377 176.000 -0.088 0.000 0.928 283 Q CA 0.596 56.328 55.803 -0.119 0.000 0.890 283 Q CB 0.385 29.006 28.738 -0.196 0.000 1.001 283 Q HN 0.665 nan 8.270 nan 0.000 0.517 284 S N -0.642 114.970 115.700 -0.146 0.000 2.619 284 S HA 0.811 5.321 4.470 0.068 0.000 0.280 284 S C -1.697 172.838 174.600 -0.108 0.000 1.150 284 S CA -0.547 57.593 58.200 -0.102 0.000 0.978 284 S CB 1.164 64.309 63.200 -0.091 0.000 1.041 284 S HN 0.175 nan 8.310 nan 0.000 0.485 285 A N 4.816 127.598 122.820 -0.063 0.000 2.355 285 A HA 0.790 5.150 4.320 0.068 0.000 0.317 285 A C -1.127 176.516 177.584 0.098 0.000 1.094 285 A CA -0.662 51.368 52.037 -0.011 0.000 0.764 285 A CB 0.950 19.929 19.000 -0.035 0.000 1.230 285 A HN 0.821 nan 8.150 nan 0.000 0.448 286 L N 3.239 124.549 121.223 0.144 0.000 2.287 286 L HA 0.546 4.927 4.340 0.068 0.000 0.287 286 L C -0.784 176.189 176.870 0.172 0.000 1.022 286 L CA -0.188 54.754 54.840 0.170 0.000 0.814 286 L CB 1.004 43.081 42.059 0.031 0.000 1.217 286 L HN 0.647 nan 8.230 nan 0.000 0.420 287 L N 3.498 124.889 121.223 0.281 0.000 2.283 287 L HA 0.705 5.086 4.340 0.068 0.000 0.259 287 L C -0.286 176.816 176.870 0.386 0.000 1.027 287 L CA -1.103 53.894 54.840 0.262 0.000 0.828 287 L CB 2.399 44.614 42.059 0.260 0.000 1.380 287 L HN 0.311 nan 8.230 nan 0.000 0.425 288 V N -2.524 117.549 119.914 0.265 0.000 2.850 288 V HA 0.475 4.635 4.120 0.068 0.000 0.315 288 V C -2.326 173.895 176.094 0.211 0.000 1.064 288 V CA -1.647 60.796 62.300 0.238 0.000 0.979 288 V CB 1.335 33.242 31.823 0.141 0.000 1.039 288 V HN 0.535 nan 8.190 nan 0.000 0.452 289 P HA -0.112 nan 4.420 nan 0.000 0.218 289 P C 1.693 179.083 177.300 0.150 0.000 1.148 289 P CA 2.251 65.411 63.100 0.100 0.000 0.822 289 P CB -0.092 31.612 31.700 0.006 0.000 0.784 290 T N -3.480 111.122 114.554 0.080 0.000 2.995 290 T HA -0.041 4.350 4.350 0.068 0.000 0.269 290 T C 1.715 176.424 174.700 0.015 0.000 1.091 290 T CA 0.806 62.932 62.100 0.043 0.000 1.128 290 T CB -1.111 67.756 68.868 -0.001 0.000 0.891 290 T HN 0.064 nan 8.240 nan 0.000 0.492 291 L N -1.199 120.015 121.223 -0.015 0.000 2.313 291 L HA 0.215 4.596 4.340 0.068 0.000 0.214 291 L C 2.332 179.266 176.870 0.107 0.000 1.119 291 L CA 0.674 55.420 54.840 -0.158 0.000 0.809 291 L CB -0.525 41.318 42.059 -0.360 0.000 0.933 291 L HN 0.166 nan 8.230 nan 0.000 0.449 292 F N 0.342 120.348 119.950 0.092 0.000 2.102 292 F HA -0.235 4.333 4.527 0.069 0.000 0.298 292 F C 2.756 178.641 175.800 0.141 0.000 1.105 292 F CA 1.720 59.819 58.000 0.165 0.000 1.239 292 F CB -0.229 38.836 39.000 0.109 0.000 0.991 292 F HN -0.023 nan 8.300 nan 0.000 0.474 293 S N 0.133 115.984 115.700 0.252 0.000 2.383 293 S HA -0.257 4.254 4.470 0.068 0.000 0.229 293 S C 1.793 176.430 174.600 0.061 0.000 1.030 293 S CA 1.471 59.751 58.200 0.134 0.000 1.002 293 S CB -0.847 62.407 63.200 0.090 0.000 0.829 293 S HN 0.414 nan 8.310 nan 0.000 0.467 294 F N 1.523 121.408 119.950 -0.109 0.000 2.102 294 F HA -0.094 4.475 4.527 0.070 0.000 0.298 294 F C 1.651 177.310 175.800 -0.235 0.000 1.105 294 F CA 1.347 59.194 58.000 -0.256 0.000 1.239 294 F CB -0.372 38.315 39.000 -0.522 0.000 0.991 294 F HN 0.117 nan 8.300 nan 0.000 0.474 295 F N 0.352 120.362 119.950 0.099 0.000 2.558 295 F HA 0.116 4.681 4.527 0.064 0.000 0.298 295 F C 2.389 178.155 175.800 -0.057 0.000 1.119 295 F CA 0.719 58.746 58.000 0.045 0.000 1.451 295 F CB -1.134 37.976 39.000 0.182 0.000 1.091 295 F HN 0.074 nan 8.300 nan 0.000 0.563 296 A N -0.419 122.463 122.820 0.105 0.000 2.119 296 A HA -0.111 4.250 4.320 0.068 0.000 0.217 296 A C 2.107 179.662 177.584 -0.047 0.000 1.153 296 A CA 1.165 53.231 52.037 0.049 0.000 0.692 296 A CB -0.406 18.643 19.000 0.081 0.000 0.799 296 A HN 0.328 nan 8.150 nan 0.000 0.458 297 K N -0.414 119.890 120.400 -0.161 0.000 2.308 297 K HA 0.118 4.478 4.320 0.068 0.000 0.197 297 K C 0.884 177.331 176.600 -0.255 0.000 1.049 297 K CA 0.295 56.448 56.287 -0.223 0.000 0.991 297 K CB 0.199 32.514 32.500 -0.308 0.000 0.836 297 K HN 0.287 nan 8.250 nan 0.000 0.500 298 S N 1.019 116.534 115.700 -0.310 0.000 2.549 298 S HA -0.024 4.486 4.470 0.068 0.000 0.286 298 S C 1.015 175.568 174.600 -0.079 0.000 1.314 298 S CA 0.071 58.147 58.200 -0.207 0.000 1.062 298 S CB 0.626 63.820 63.200 -0.010 0.000 0.865 298 S HN 0.412 nan 8.310 nan 0.000 0.498 299 T N 2.970 117.497 114.554 -0.044 0.000 3.044 299 T HA 0.266 4.657 4.350 0.068 0.000 0.260 299 T C 1.361 176.075 174.700 0.023 0.000 1.019 299 T CA -0.197 61.890 62.100 -0.022 0.000 0.921 299 T CB -0.142 68.712 68.868 -0.024 0.000 1.053 299 T HN 0.545 nan 8.240 nan 0.000 0.533 300 L N 0.425 121.698 121.223 0.083 0.000 2.554 300 L HA 0.340 4.720 4.340 0.068 0.000 0.226 300 L C 2.084 179.092 176.870 0.229 0.000 1.137 300 L CA 0.316 55.257 54.840 0.168 0.000 0.863 300 L CB -0.383 41.837 42.059 0.268 0.000 0.985 300 L HN 0.284 nan 8.230 nan 0.000 0.451 301 I N 1.021 121.652 120.570 0.102 0.000 2.208 301 I HA -0.304 3.907 4.170 0.068 0.000 0.245 301 I C 1.885 178.044 176.117 0.071 0.000 1.097 301 I CA 1.583 62.882 61.300 -0.002 0.000 1.363 301 I CB -0.274 37.487 38.000 -0.398 0.000 1.051 301 I HN 0.405 nan 8.210 nan 0.000 0.413 302 D N 0.643 121.060 120.400 0.029 0.000 2.336 302 D HA -0.109 4.572 4.640 0.068 0.000 0.229 302 D C 1.414 177.741 176.300 0.045 0.000 1.061 302 D CA 0.521 54.550 54.000 0.049 0.000 0.875 302 D CB -0.355 40.465 40.800 0.033 0.000 0.904 302 D HN 0.269 nan 8.370 nan 0.000 0.525 303 K N -0.850 119.575 120.400 0.042 0.000 2.444 303 K HA 0.067 4.427 4.320 0.068 0.000 0.193 303 K C -0.376 176.045 176.600 -0.298 0.000 1.024 303 K CA 0.122 56.326 56.287 -0.139 0.000 1.077 303 K CB 0.251 32.614 32.500 -0.230 0.000 0.833 303 K HN 0.191 nan 8.250 nan 0.000 0.517 304 Y N 0.194 120.499 120.300 0.009 0.000 2.509 304 Y HA 0.146 4.734 4.550 0.064 0.000 0.341 304 Y C -0.027 175.882 175.900 0.014 0.000 1.038 304 Y CA -1.782 56.324 58.100 0.010 0.000 1.089 304 Y CB 1.122 39.597 38.460 0.024 0.000 1.241 304 Y HN -0.136 nan 8.280 nan 0.000 0.468 305 D N 2.838 123.327 120.400 0.148 0.000 2.393 305 D HA 0.185 4.866 4.640 0.068 0.000 0.232 305 D C -0.450 175.910 176.300 0.099 0.000 1.192 305 D CA 0.179 54.231 54.000 0.087 0.000 0.882 305 D CB 0.287 41.109 40.800 0.037 0.000 1.038 305 D HN 0.581 nan 8.370 nan 0.000 0.499 306 L N 3.112 124.405 121.223 0.115 0.000 2.984 306 L HA 0.097 4.477 4.340 0.068 0.000 0.246 306 L C 1.810 178.734 176.870 0.090 0.000 1.268 306 L CA -0.214 54.694 54.840 0.115 0.000 1.054 306 L CB 0.015 42.186 42.059 0.186 0.000 1.393 306 L HN 0.308 nan 8.230 nan 0.000 0.532 307 S N -1.849 113.884 115.700 0.055 0.000 2.515 307 S HA -0.056 4.455 4.470 0.068 0.000 0.231 307 S C 1.331 175.947 174.600 0.026 0.000 0.987 307 S CA 0.462 58.682 58.200 0.034 0.000 0.936 307 S CB -0.162 63.042 63.200 0.008 0.000 0.766 307 S HN 0.500 nan 8.310 nan 0.000 0.528 308 N N 0.851 119.561 118.700 0.018 0.000 2.422 308 N HA 0.162 4.942 4.740 0.068 0.000 0.181 308 N C -0.013 175.503 175.510 0.009 0.000 1.080 308 N CA 0.027 53.077 53.050 0.001 0.000 0.893 308 N CB -0.107 38.368 38.487 -0.020 0.000 0.973 308 N HN 0.372 nan 8.380 nan 0.000 0.456 309 L N 1.362 122.600 121.223 0.026 0.000 2.418 309 L HA 0.005 4.386 4.340 0.068 0.000 0.274 309 L C 1.228 178.137 176.870 0.065 0.000 1.135 309 L CA 0.436 55.288 54.840 0.021 0.000 0.870 309 L CB 0.665 42.737 42.059 0.021 0.000 1.154 309 L HN 0.062 nan 8.230 nan 0.000 0.462 310 H N 3.154 122.193 119.070 -0.051 0.000 2.557 310 H HA 0.283 4.879 4.556 0.067 0.000 0.281 310 H C -0.222 175.089 175.328 -0.027 0.000 0.990 310 H CA 0.864 56.889 56.048 -0.037 0.000 1.278 310 H CB 0.556 30.284 29.762 -0.058 0.000 1.451 310 H HN 0.741 nan 8.280 nan 0.000 0.516 311 E N -0.017 120.120 120.200 -0.104 0.000 2.392 311 E HA 0.338 4.729 4.350 0.068 0.000 0.279 311 E C -1.611 174.935 176.600 -0.089 0.000 0.964 311 E CA -0.909 55.404 56.400 -0.144 0.000 0.777 311 E CB 1.820 31.447 29.700 -0.122 0.000 1.249 311 E HN 0.188 nan 8.360 nan 0.000 0.449 312 I N 1.669 122.201 120.570 -0.063 0.000 2.436 312 I HA 0.614 4.824 4.170 0.068 0.000 0.289 312 I C -0.553 175.659 176.117 0.157 0.000 1.010 312 I CA -0.886 60.404 61.300 -0.017 0.000 1.098 312 I CB 1.886 39.785 38.000 -0.168 0.000 1.266 312 I HN 0.720 nan 8.210 nan 0.000 0.434 313 A N 4.348 127.302 122.820 0.222 0.000 2.340 313 A HA 0.836 5.196 4.320 0.068 0.000 0.331 313 A C -0.555 177.254 177.584 0.376 0.000 1.140 313 A CA -0.470 51.729 52.037 0.270 0.000 0.801 313 A CB 1.757 20.935 19.000 0.298 0.000 1.234 313 A HN 0.604 nan 8.150 nan 0.000 0.469 314 S N 0.265 116.091 115.700 0.211 0.000 2.569 314 S HA 0.884 5.395 4.470 0.068 0.000 0.280 314 S C -0.322 174.210 174.600 -0.113 0.000 1.111 314 S CA 0.209 58.468 58.200 0.099 0.000 0.887 314 S CB 1.702 64.697 63.200 -0.341 0.000 1.095 314 S HN 2.174 nan 8.310 nan 0.000 0.476 315 G N 0.092 108.748 108.800 -0.240 0.000 2.523 315 G HA2 0.567 4.567 3.960 0.068 0.000 0.291 315 G HA3 0.567 4.567 3.960 0.068 0.000 0.291 315 G C 0.318 175.033 174.900 -0.310 0.000 1.450 315 G CA -0.032 44.783 45.100 -0.475 0.000 0.790 315 G HN 1.924 nan 8.290 nan 0.000 0.496 316 G N -1.696 106.965 108.800 -0.231 0.000 2.218 316 G HA2 0.463 4.463 3.960 0.068 0.000 0.216 316 G HA3 0.463 4.463 3.960 0.068 0.000 0.216 316 G C 0.476 175.359 174.900 -0.027 0.000 0.994 316 G CA 1.252 46.304 45.100 -0.079 0.000 0.637 316 G HN 2.595 nan 8.290 nan 0.000 0.505 317 A N -0.959 121.844 122.820 -0.028 0.000 2.567 317 A HA 0.743 5.103 4.320 0.068 0.000 0.291 317 A C -3.120 174.467 177.584 0.004 0.000 1.048 317 A CA -0.340 51.702 52.037 0.009 0.000 0.661 317 A CB 0.197 19.206 19.000 0.016 0.000 1.288 317 A HN 0.340 nan 8.150 nan 0.000 0.424 318 P HA 0.364 nan 4.420 nan 0.000 0.264 318 P C -0.928 176.363 177.300 -0.014 0.000 1.193 318 P CA 0.087 63.200 63.100 0.021 0.000 0.763 318 P CB 0.406 32.131 31.700 0.042 0.000 0.810 319 L N 2.757 123.954 121.223 -0.044 0.000 2.349 319 L HA 0.329 4.710 4.340 0.068 0.000 0.278 319 L C 0.210 177.062 176.870 -0.030 0.000 0.996 319 L CA -0.683 54.106 54.840 -0.086 0.000 0.825 319 L CB 1.619 43.544 42.059 -0.225 0.000 1.243 319 L HN 0.459 nan 8.230 nan 0.000 0.412 320 S N 3.054 118.757 115.700 0.006 0.000 2.572 320 S HA 0.067 4.577 4.470 0.068 0.000 0.279 320 S C 1.027 175.650 174.600 0.038 0.000 1.341 320 S CA -0.208 58.013 58.200 0.034 0.000 1.043 320 S CB 1.358 64.585 63.200 0.046 0.000 0.887 320 S HN 0.849 nan 8.310 nan 0.000 0.516 321 K N 1.525 121.959 120.400 0.056 0.000 2.147 321 K HA -0.174 4.187 4.320 0.068 0.000 0.205 321 K C 1.506 178.145 176.600 0.066 0.000 1.049 321 K CA 1.654 57.979 56.287 0.063 0.000 0.936 321 K CB -0.208 32.344 32.500 0.088 0.000 0.722 321 K HN 0.757 nan 8.250 nan 0.000 0.446 322 E N 1.058 121.296 120.200 0.064 0.000 2.112 322 E HA -0.095 4.296 4.350 0.068 0.000 0.190 322 E C 2.250 178.902 176.600 0.086 0.000 0.979 322 E CA 0.961 57.400 56.400 0.065 0.000 0.814 322 E CB -0.686 29.045 29.700 0.051 0.000 0.762 322 E HN 0.219 nan 8.360 nan 0.000 0.460 323 V N 1.959 121.931 119.914 0.097 0.000 2.343 323 V HA -0.160 4.000 4.120 0.068 0.000 0.247 323 V C 2.509 178.737 176.094 0.223 0.000 1.051 323 V CA 2.053 64.440 62.300 0.146 0.000 1.036 323 V CB -1.170 30.741 31.823 0.147 0.000 0.654 323 V HN 0.429 nan 8.190 nan 0.000 0.451 324 G N -0.516 108.392 108.800 0.179 0.000 2.421 324 G HA2 -0.241 3.760 3.960 0.068 0.000 0.216 324 G HA3 -0.241 3.760 3.960 0.068 0.000 0.216 324 G C 1.464 176.486 174.900 0.204 0.000 1.171 324 G CA 0.897 46.129 45.100 0.220 0.000 0.775 324 G HN 0.569 nan 8.290 nan 0.000 0.543 325 E N 0.505 120.782 120.200 0.130 0.000 2.110 325 E HA -0.027 4.364 4.350 0.068 0.000 0.193 325 E C 2.925 179.585 176.600 0.101 0.000 0.988 325 E CA 0.704 57.165 56.400 0.101 0.000 0.804 325 E CB -0.174 29.568 29.700 0.071 0.000 0.745 325 E HN 0.415 nan 8.360 nan 0.000 0.458 326 A N 0.891 123.774 122.820 0.106 0.000 1.902 326 A HA -0.140 4.221 4.320 0.068 0.000 0.217 326 A C 2.476 180.119 177.584 0.098 0.000 1.181 326 A CA 1.142 53.229 52.037 0.083 0.000 0.623 326 A CB -0.541 18.506 19.000 0.079 0.000 0.818 326 A HN 0.113 nan 8.150 nan 0.000 0.443 327 V N -0.286 119.731 119.914 0.172 0.000 2.379 327 V HA -0.183 3.978 4.120 0.068 0.000 0.245 327 V C 3.054 179.286 176.094 0.229 0.000 1.044 327 V CA 1.752 64.172 62.300 0.199 0.000 1.036 327 V CB -1.184 30.724 31.823 0.141 0.000 0.664 327 V HN 0.605 nan 8.190 nan 0.000 0.453 328 A N -0.214 122.722 122.820 0.193 0.000 1.908 328 A HA -0.261 4.099 4.320 0.068 0.000 0.218 328 A C 2.360 180.004 177.584 0.100 0.000 1.181 328 A CA 2.129 54.257 52.037 0.151 0.000 0.627 328 A CB -0.508 18.565 19.000 0.122 0.000 0.818 328 A HN 0.382 nan 8.150 nan 0.000 0.445 329 K N -0.068 120.365 120.400 0.054 0.000 2.057 329 K HA -0.087 4.273 4.320 0.068 0.000 0.206 329 K C 2.139 178.641 176.600 -0.163 0.000 1.050 329 K CA 1.198 57.475 56.287 -0.016 0.000 0.935 329 K CB -0.335 32.164 32.500 -0.002 0.000 0.715 329 K HN 0.470 nan 8.250 nan 0.000 0.439 330 R N -0.805 119.603 120.500 -0.153 0.000 2.120 330 R HA -0.094 4.287 4.340 0.068 0.000 0.234 330 R C 1.770 177.751 176.300 -0.531 0.000 1.123 330 R CA 1.154 57.051 56.100 -0.339 0.000 0.975 330 R CB -0.158 29.964 30.300 -0.297 0.000 0.866 330 R HN 0.146 nan 8.270 nan 0.000 0.446 331 F N -0.257 119.551 119.950 -0.236 0.000 2.693 331 F HA 0.149 4.715 4.527 0.065 0.000 0.303 331 F C 0.187 175.954 175.800 -0.055 0.000 1.097 331 F CA -0.001 57.906 58.000 -0.155 0.000 1.330 331 F CB 0.085 39.012 39.000 -0.122 0.000 1.067 331 F HN 0.061 nan 8.300 nan 0.000 0.565 332 H N 0.131 119.270 119.070 0.114 0.000 2.770 332 H HA -0.143 4.454 4.556 0.067 0.000 0.309 332 H C -0.265 175.105 175.328 0.071 0.000 1.206 332 H CA 0.392 56.483 56.048 0.072 0.000 1.147 332 H CB -1.896 27.896 29.762 0.051 0.000 1.422 332 H HN 0.243 nan 8.280 nan 0.000 0.420 333 L N 0.130 121.439 121.223 0.143 0.000 2.330 333 L HA 0.269 4.650 4.340 0.068 0.000 0.271 333 L C -0.972 175.932 176.870 0.057 0.000 1.013 333 L CA -2.008 52.879 54.840 0.077 0.000 0.816 333 L CB 1.427 43.511 42.059 0.043 0.000 1.287 333 L HN -0.146 nan 8.230 nan 0.000 0.435 334 P HA 0.033 nan 4.420 nan 0.000 0.221 334 P C 0.386 177.700 177.300 0.022 0.000 1.150 334 P CA 0.508 63.622 63.100 0.023 0.000 0.800 334 P CB 0.402 32.105 31.700 0.006 0.000 0.787 335 G N -1.593 107.216 108.800 0.014 0.000 2.570 335 G HA2 0.522 4.523 3.960 0.068 0.000 0.310 335 G HA3 0.522 4.523 3.960 0.068 0.000 0.310 335 G C -1.952 172.972 174.900 0.039 0.000 1.266 335 G CA -0.446 44.670 45.100 0.027 0.000 0.825 335 G HN -0.167 nan 8.290 nan 0.000 0.483 336 I N 0.151 120.751 120.570 0.051 0.000 2.509 336 I HA 0.498 4.708 4.170 0.068 0.000 0.293 336 I C -0.200 175.938 176.117 0.034 0.000 1.020 336 I CA -0.904 60.446 61.300 0.084 0.000 1.088 336 I CB 1.832 39.895 38.000 0.106 0.000 1.267 336 I HN 0.521 nan 8.210 nan 0.000 0.430 337 R N 4.895 125.425 120.500 0.049 0.000 2.296 337 R HA 0.235 4.615 4.340 0.068 0.000 0.327 337 R C -0.263 176.059 176.300 0.036 0.000 1.137 337 R CA -0.056 56.068 56.100 0.040 0.000 1.020 337 R CB 0.109 30.446 30.300 0.062 0.000 1.110 337 R HN 0.518 nan 8.270 nan 0.000 0.499 338 Q N 1.436 121.232 119.800 -0.007 0.000 2.221 338 Q HA 0.528 4.908 4.340 0.068 0.000 0.242 338 Q C -0.278 175.700 176.000 -0.038 0.000 0.940 338 Q CA -0.541 55.234 55.803 -0.047 0.000 0.896 338 Q CB 2.038 30.729 28.738 -0.079 0.000 1.226 338 Q HN 0.783 nan 8.270 nan 0.000 0.463 339 G N 0.854 109.602 108.800 -0.087 0.000 2.667 339 G HA2 0.446 4.446 3.960 0.068 0.000 0.298 339 G HA3 0.446 4.446 3.960 0.068 0.000 0.298 339 G C -2.263 172.582 174.900 -0.092 0.000 1.377 339 G CA -0.361 44.685 45.100 -0.091 0.000 0.964 339 G HN 0.501 nan 8.290 nan 0.000 0.493 340 Y N 1.023 121.211 120.300 -0.187 0.000 2.350 340 Y HA 0.732 5.323 4.550 0.068 0.000 0.338 340 Y C 0.102 175.890 175.900 -0.186 0.000 0.961 340 Y CA -0.332 57.663 58.100 -0.175 0.000 1.100 340 Y CB 2.046 40.418 38.460 -0.146 0.000 1.179 340 Y HN 0.919 nan 8.280 nan 0.000 0.454 341 G N 5.140 113.521 108.800 -0.699 0.000 2.608 341 G HA2 0.563 4.564 3.960 0.068 0.000 0.291 341 G HA3 0.563 4.564 3.960 0.068 0.000 0.291 341 G C -2.269 172.285 174.900 -0.576 0.000 1.425 341 G CA -1.117 43.630 45.100 -0.588 0.000 0.787 341 G HN 0.730 nan 8.290 nan 0.000 0.484 342 L N -0.580 120.431 121.223 -0.352 0.000 2.301 342 L HA 0.493 4.874 4.340 0.068 0.000 0.264 342 L C 1.454 178.253 176.870 -0.119 0.000 1.016 342 L CA -0.915 53.807 54.840 -0.195 0.000 0.821 342 L CB 1.398 43.390 42.059 -0.112 0.000 1.346 342 L HN 0.594 nan 8.230 nan 0.000 0.429 343 T N -0.495 114.023 114.554 -0.061 0.000 2.759 343 T HA -0.155 4.236 4.350 0.068 0.000 0.269 343 T C 1.333 176.016 174.700 -0.029 0.000 1.042 343 T CA 1.835 63.910 62.100 -0.041 0.000 1.140 343 T CB -0.101 68.775 68.868 0.014 0.000 0.864 343 T HN 0.555 nan 8.240 nan 0.000 0.455 344 E N 0.839 121.029 120.200 -0.017 0.000 2.472 344 E HA -0.032 4.359 4.350 0.068 0.000 0.200 344 E C 1.970 178.533 176.600 -0.062 0.000 1.046 344 E CA 0.980 57.349 56.400 -0.050 0.000 0.871 344 E CB -0.151 29.524 29.700 -0.042 0.000 0.806 344 E HN 0.657 nan 8.360 nan 0.000 0.533 345 T N -4.536 109.970 114.554 -0.081 0.000 3.174 345 T HA 0.249 4.639 4.350 0.068 0.000 0.269 345 T C 0.880 175.476 174.700 -0.173 0.000 1.017 345 T CA 0.305 62.354 62.100 -0.085 0.000 0.899 345 T CB 0.227 69.025 68.868 -0.117 0.000 1.077 345 T HN -0.001 nan 8.240 nan 0.000 0.552 346 T N 0.446 114.868 114.554 -0.219 0.000 13.275 346 T HA -0.258 4.132 4.350 0.068 0.000 0.419 346 T C 0.478 174.922 174.700 -0.427 0.000 1.444 346 T CA 1.628 63.454 62.100 -0.457 0.000 2.363 346 T CB -1.771 66.724 68.868 -0.623 0.000 2.804 346 T HN 0.784 nan 8.240 nan 0.000 0.610 347 S N -0.176 115.329 115.700 -0.326 0.000 2.998 347 S HA 0.760 5.271 4.470 0.068 0.000 0.323 347 S C -1.046 173.445 174.600 -0.181 0.000 1.141 347 S CA 0.111 58.217 58.200 -0.157 0.000 0.873 347 S CB 1.359 64.504 63.200 -0.091 0.000 1.315 347 S HN 1.194 nan 8.310 nan 0.000 0.637 348 A N 1.654 124.393 122.820 -0.134 0.000 2.450 348 A HA 0.422 4.783 4.320 0.068 0.000 0.255 348 A C 1.028 178.446 177.584 -0.277 0.000 1.096 348 A CA -0.224 51.701 52.037 -0.187 0.000 0.778 348 A CB -0.394 18.532 19.000 -0.124 0.000 1.031 348 A HN 0.872 nan 8.150 nan 0.000 0.494 349 I N 0.479 120.836 120.570 -0.355 0.000 4.082 349 I HA 0.337 4.548 4.170 0.068 0.000 0.337 349 I C -0.461 175.416 176.117 -0.400 0.000 1.352 349 I CA 0.450 61.402 61.300 -0.580 0.000 1.097 349 I CB -0.931 36.444 38.000 -1.042 0.000 1.048 349 I HN 0.395 nan 8.210 nan 0.000 0.393 350 L N 2.825 123.920 121.223 -0.214 0.000 2.349 350 L HA 0.629 5.010 4.340 0.068 0.000 0.278 350 L C -0.770 176.060 176.870 -0.067 0.000 0.996 350 L CA -0.381 54.354 54.840 -0.175 0.000 0.825 350 L CB 2.374 44.306 42.059 -0.212 0.000 1.243 350 L HN -0.050 nan 8.230 nan 0.000 0.412 351 I N 1.203 121.780 120.570 0.013 0.000 2.619 351 I HA 0.229 4.440 4.170 0.068 0.000 0.292 351 I C 0.062 176.232 176.117 0.087 0.000 1.100 351 I CA -0.593 60.751 61.300 0.074 0.000 1.043 351 I CB 2.647 40.737 38.000 0.150 0.000 1.239 351 I HN 0.475 nan 8.210 nan 0.000 0.420 352 T N 6.809 121.382 114.554 0.033 0.000 2.792 352 T HA 0.085 4.475 4.350 0.068 0.000 0.286 352 T C -2.395 172.263 174.700 -0.070 0.000 0.970 352 T CA -0.420 61.685 62.100 0.009 0.000 1.187 352 T CB -0.350 68.523 68.868 0.009 0.000 0.915 352 T HN 0.236 nan 8.240 nan 0.000 0.529 353 P HA 0.190 nan 4.420 nan 0.000 0.271 353 P C -0.100 177.085 177.300 -0.192 0.000 1.216 353 P CA -0.490 62.384 63.100 -0.377 0.000 0.771 353 P CB 0.464 31.911 31.700 -0.422 0.000 0.864 354 E N 2.615 122.698 120.200 -0.195 0.000 2.480 354 E HA 0.254 4.644 4.350 0.068 0.000 0.258 354 E C 1.357 177.923 176.600 -0.057 0.000 0.984 354 E CA 1.382 57.736 56.400 -0.077 0.000 0.930 354 E CB -0.860 28.811 29.700 -0.048 0.000 0.936 354 E HN 0.727 nan 8.360 nan 0.000 0.466 355 G N 4.351 113.141 108.800 -0.016 0.000 2.179 355 G HA2 -0.301 3.700 3.960 0.068 0.000 0.260 355 G HA3 -0.301 3.700 3.960 0.068 0.000 0.260 355 G C 0.422 175.326 174.900 0.006 0.000 0.977 355 G CA 0.397 45.496 45.100 -0.002 0.000 0.641 355 G HN 0.658 nan 8.290 nan 0.000 0.533 356 D N 1.291 121.698 120.400 0.011 0.000 2.895 356 D HA 0.208 4.888 4.640 0.068 0.000 0.350 356 D C 0.249 176.636 176.300 0.145 0.000 1.389 356 D CA 0.133 54.176 54.000 0.073 0.000 0.812 356 D CB -0.221 40.615 40.800 0.060 0.000 1.164 356 D HN 0.507 nan 8.370 nan 0.000 0.455 357 D N -0.087 120.346 120.400 0.055 0.000 2.304 357 D HA 0.175 4.856 4.640 0.068 0.000 0.247 357 D C -0.254 176.003 176.300 -0.072 0.000 1.089 357 D CA -0.400 53.614 54.000 0.023 0.000 0.910 357 D CB 1.784 42.583 40.800 -0.003 0.000 1.199 357 D HN 0.037 nan 8.370 nan 0.000 0.426 358 K N 2.364 122.662 120.400 -0.170 0.000 2.578 358 K HA 0.371 4.731 4.320 0.068 0.000 0.250 358 K C -2.889 173.655 176.600 -0.094 0.000 0.955 358 K CA -1.782 54.373 56.287 -0.220 0.000 0.825 358 K CB 1.849 34.013 32.500 -0.561 0.000 1.151 358 K HN 0.094 nan 8.250 nan 0.000 0.432 359 P HA 0.040 nan 4.420 nan 0.000 0.262 359 P C 0.475 177.830 177.300 0.092 0.000 1.182 359 P CA 1.205 64.324 63.100 0.032 0.000 0.761 359 P CB 0.859 32.588 31.700 0.048 0.000 0.795 360 G N 1.725 110.560 108.800 0.058 0.000 2.217 360 G HA2 -0.170 3.830 3.960 0.068 0.000 0.246 360 G HA3 -0.170 3.830 3.960 0.068 0.000 0.246 360 G C 0.440 175.336 174.900 -0.007 0.000 0.990 360 G CA 0.029 45.197 45.100 0.115 0.000 0.627 360 G HN 0.858 nan 8.290 nan 0.000 0.522 361 A N -0.549 122.106 122.820 -0.275 0.000 2.304 361 A HA 0.768 5.128 4.320 0.068 0.000 0.271 361 A C 1.219 178.612 177.584 -0.319 0.000 1.091 361 A CA 0.544 52.144 52.037 -0.729 0.000 0.812 361 A CB 1.615 20.141 19.000 -0.790 0.000 1.056 361 A HN 1.007 nan 8.150 nan 0.000 0.489 362 V N 1.024 120.765 119.914 -0.288 0.000 3.621 362 V HA 0.445 4.606 4.120 0.068 0.000 0.285 362 V C 1.137 177.190 176.094 -0.068 0.000 1.346 362 V CA 1.560 63.782 62.300 -0.130 0.000 1.104 362 V CB -0.929 30.827 31.823 -0.112 0.000 0.913 362 V HN 1.894 nan 8.190 nan 0.000 0.432 363 G N 0.711 109.487 108.800 -0.041 0.000 2.472 363 G HA2 -0.116 3.885 3.960 0.068 0.000 0.205 363 G HA3 -0.116 3.885 3.960 0.068 0.000 0.205 363 G C -0.552 174.375 174.900 0.045 0.000 1.270 363 G CA -0.522 44.602 45.100 0.041 0.000 0.974 363 G HN 0.265 nan 8.290 nan 0.000 0.542 364 K N -0.718 119.709 120.400 0.045 0.000 2.340 364 K HA 0.648 5.008 4.320 0.068 0.000 0.244 364 K C 0.049 176.663 176.600 0.024 0.000 0.973 364 K CA -0.877 55.457 56.287 0.079 0.000 0.828 364 K CB 2.666 35.200 32.500 0.057 0.000 1.226 364 K HN 0.505 nan 8.250 nan 0.000 0.437 365 V N 2.562 122.428 119.914 -0.079 0.000 2.617 365 V HA -0.054 4.107 4.120 0.068 0.000 0.304 365 V C 0.680 176.547 176.094 -0.378 0.000 1.040 365 V CA -0.253 61.915 62.300 -0.221 0.000 1.149 365 V CB 0.224 31.958 31.823 -0.148 0.000 0.914 365 V HN 0.562 nan 8.190 nan 0.000 0.487 366 V N 4.090 123.671 119.914 -0.554 0.000 3.003 366 V HA 0.418 4.578 4.120 0.068 0.000 0.305 366 V C -2.197 173.517 176.094 -0.633 0.000 1.078 366 V CA -2.293 59.392 62.300 -1.026 0.000 1.083 366 V CB 0.155 31.329 31.823 -1.081 0.000 1.039 366 V HN 0.705 nan 8.190 nan 0.000 0.481 367 P HA 0.159 nan 4.420 nan 0.000 0.264 367 P C -0.226 177.086 177.300 0.021 0.000 1.179 367 P CA 0.676 63.555 63.100 -0.368 0.000 0.763 367 P CB -0.173 31.286 31.700 -0.402 0.000 0.806 368 F N -2.306 117.671 119.950 0.045 0.000 2.619 368 F HA -0.237 4.330 4.527 0.067 0.000 0.425 368 F C 0.507 176.263 175.800 -0.072 0.000 0.575 368 F CA 0.722 58.722 58.000 0.001 0.000 1.289 368 F CB -2.322 36.689 39.000 0.018 0.000 1.859 368 F HN 0.185 nan 8.300 nan 0.000 0.280 369 F N 0.900 120.847 119.950 -0.005 0.000 2.509 369 F HA 0.600 5.168 4.527 0.068 0.000 0.334 369 F C 0.462 176.200 175.800 -0.103 0.000 1.060 369 F CA -0.737 57.221 58.000 -0.070 0.000 0.997 369 F CB 1.173 40.113 39.000 -0.099 0.000 1.271 369 F HN 0.036 nan 8.300 nan 0.000 0.488 370 E N 0.945 121.175 120.200 0.050 0.000 2.367 370 E HA 0.828 5.218 4.350 0.068 0.000 0.273 370 E C -1.908 174.844 176.600 0.254 0.000 0.903 370 E CA -1.404 55.049 56.400 0.089 0.000 0.764 370 E CB 2.294 32.014 29.700 0.033 0.000 1.252 370 E HN 0.611 nan 8.360 nan 0.000 0.446 371 A N 1.916 124.895 122.820 0.264 0.000 2.475 371 A HA 0.704 5.065 4.320 0.068 0.000 0.301 371 A C -1.145 176.591 177.584 0.254 0.000 1.059 371 A CA -0.859 51.344 52.037 0.276 0.000 0.710 371 A CB 1.643 20.560 19.000 -0.138 0.000 1.288 371 A HN 0.728 nan 8.150 nan 0.000 0.408 372 K N -0.291 120.202 120.400 0.155 0.000 2.509 372 K HA 0.811 5.172 4.320 0.068 0.000 0.266 372 K C -1.098 175.589 176.600 0.145 0.000 0.987 372 K CA -0.762 55.569 56.287 0.074 0.000 0.868 372 K CB 1.973 34.313 32.500 -0.267 0.000 1.421 372 K HN 1.170 nan 8.250 nan 0.000 0.444 373 V N -1.275 118.784 119.914 0.242 0.000 2.628 373 V HA 0.781 4.941 4.120 0.068 0.000 0.306 373 V C -0.282 175.840 176.094 0.046 0.000 1.045 373 V CA -0.717 61.673 62.300 0.150 0.000 0.905 373 V CB 1.244 33.196 31.823 0.215 0.000 0.997 373 V HN 0.707 nan 8.190 nan 0.000 0.436 374 V N 0.249 120.157 119.914 -0.010 0.000 2.680 374 V HA 0.578 4.739 4.120 0.068 0.000 0.309 374 V C -0.035 176.059 176.094 0.002 0.000 1.052 374 V CA -0.564 61.717 62.300 -0.031 0.000 0.908 374 V CB 1.680 33.456 31.823 -0.079 0.000 1.001 374 V HN 1.058 nan 8.190 nan 0.000 0.431 375 D N 2.489 122.889 120.400 -0.000 0.000 2.493 375 D HA 0.059 4.740 4.640 0.068 0.000 0.240 375 D C 1.057 177.367 176.300 0.018 0.000 1.142 375 D CA 0.186 54.189 54.000 0.005 0.000 0.872 375 D CB 1.264 42.063 40.800 -0.002 0.000 1.173 375 D HN 0.707 nan 8.370 nan 0.000 0.467 376 L N 2.920 124.156 121.223 0.022 0.000 2.633 376 L HA -0.109 4.272 4.340 0.068 0.000 0.235 376 L C 1.224 178.110 176.870 0.027 0.000 1.163 376 L CA 0.523 55.383 54.840 0.033 0.000 0.859 376 L CB -0.181 41.897 42.059 0.032 0.000 0.973 376 L HN 0.391 nan 8.230 nan 0.000 0.451 377 D N -1.613 118.798 120.400 0.018 0.000 3.084 377 D HA -0.033 4.647 4.640 0.068 0.000 0.294 377 D C 2.039 178.347 176.300 0.014 0.000 1.165 377 D CA 1.531 55.540 54.000 0.015 0.000 1.008 377 D CB -0.021 40.783 40.800 0.007 0.000 1.266 377 D HN 0.173 nan 8.370 nan 0.000 0.449 378 T N -1.796 112.764 114.554 0.010 0.000 3.100 378 T HA 0.279 4.669 4.350 0.068 0.000 0.253 378 T C 1.703 176.409 174.700 0.011 0.000 1.118 378 T CA 1.023 63.128 62.100 0.008 0.000 1.058 378 T CB 0.265 69.135 68.868 0.003 0.000 0.953 378 T HN 0.265 nan 8.240 nan 0.000 0.515 379 G N 2.136 110.945 108.800 0.016 0.000 2.205 379 G HA2 -0.331 3.669 3.960 0.068 0.000 0.269 379 G HA3 -0.331 3.669 3.960 0.068 0.000 0.269 379 G C 0.064 174.963 174.900 -0.003 0.000 0.977 379 G CA 0.691 45.803 45.100 0.021 0.000 0.652 379 G HN 0.776 nan 8.290 nan 0.000 0.539 380 K N 0.461 120.858 120.400 -0.005 0.000 2.168 380 K HA 0.489 4.849 4.320 0.068 0.000 0.258 380 K C 0.216 176.802 176.600 -0.024 0.000 1.010 380 K CA -0.181 56.098 56.287 -0.014 0.000 0.929 380 K CB 0.552 33.050 32.500 -0.004 0.000 0.998 380 K HN 0.045 nan 8.250 nan 0.000 0.479 381 T N 2.242 116.780 114.554 -0.027 0.000 2.884 381 T HA 0.210 4.600 4.350 0.068 0.000 0.298 381 T C 0.290 175.010 174.700 0.033 0.000 0.998 381 T CA -0.403 61.688 62.100 -0.015 0.000 1.124 381 T CB 0.174 69.029 68.868 -0.021 0.000 0.931 381 T HN 0.276 nan 8.240 nan 0.000 0.531 382 L N 1.788 123.049 121.223 0.063 0.000 2.358 382 L HA 0.693 5.074 4.340 0.068 0.000 0.268 382 L C 1.235 178.155 176.870 0.083 0.000 1.032 382 L CA -0.981 53.878 54.840 0.032 0.000 0.805 382 L CB 0.976 43.020 42.059 -0.024 0.000 1.253 382 L HN 0.717 nan 8.230 nan 0.000 0.452 383 G N -0.166 108.605 108.800 -0.048 0.000 2.531 383 G HA2 0.379 4.379 3.960 0.068 0.000 0.281 383 G HA3 0.379 4.379 3.960 0.068 0.000 0.281 383 G C -0.659 173.822 174.900 -0.699 0.000 1.382 383 G CA -0.518 44.510 45.100 -0.121 0.000 1.045 383 G HN 0.348 nan 8.290 nan 0.000 0.533 384 V N 0.744 120.136 119.914 -0.870 0.000 2.673 384 V HA 0.130 4.291 4.120 0.068 0.000 0.303 384 V C 0.661 176.344 176.094 -0.684 0.000 1.046 384 V CA 0.458 62.039 62.300 -1.197 0.000 1.126 384 V CB 0.570 32.073 31.823 -0.533 0.000 0.934 384 V HN 0.866 nan 8.190 nan 0.000 0.487 385 N N 3.205 121.521 118.700 -0.640 0.000 2.800 385 N HA -0.166 4.614 4.740 0.068 0.000 0.250 385 N C -0.158 175.067 175.510 -0.475 0.000 1.078 385 N CA 1.292 54.056 53.050 -0.477 0.000 0.804 385 N CB -0.961 37.290 38.487 -0.393 0.000 1.135 385 N HN 0.896 nan 8.380 nan 0.000 0.565 386 Q N 0.218 119.764 119.800 -0.423 0.000 2.282 386 Q HA 0.430 4.810 4.340 0.068 0.000 0.260 386 Q C -0.080 175.824 176.000 -0.159 0.000 0.964 386 Q CA -0.568 55.068 55.803 -0.278 0.000 0.880 386 Q CB 1.816 30.415 28.738 -0.231 0.000 1.286 386 Q HN 0.085 nan 8.270 nan 0.000 0.445 387 R N 0.844 121.284 120.500 -0.099 0.000 2.308 387 R HA 0.682 5.062 4.340 0.068 0.000 0.305 387 R C -0.012 176.296 176.300 0.012 0.000 1.053 387 R CA -0.229 55.876 56.100 0.008 0.000 0.957 387 R CB 1.112 31.418 30.300 0.010 0.000 1.022 387 R HN 0.794 nan 8.270 nan 0.000 0.461 388 G N 0.912 109.743 108.800 0.052 0.000 2.561 388 G HA2 0.092 4.093 3.960 0.068 0.000 0.310 388 G HA3 0.092 4.093 3.960 0.068 0.000 0.310 388 G C -1.590 173.351 174.900 0.069 0.000 1.292 388 G CA -0.708 44.420 45.100 0.047 0.000 0.811 388 G HN 0.520 nan 8.290 nan 0.000 0.482 389 E N -0.180 120.055 120.200 0.058 0.000 2.289 389 E HA 0.355 4.746 4.350 0.068 0.000 0.278 389 E C -0.629 176.002 176.600 0.051 0.000 1.032 389 E CA -0.639 55.801 56.400 0.067 0.000 0.854 389 E CB 1.059 30.807 29.700 0.081 0.000 1.046 389 E HN 0.351 nan 8.360 nan 0.000 0.409 390 L N 5.630 126.898 121.223 0.075 0.000 2.367 390 L HA 0.215 4.596 4.340 0.068 0.000 0.275 390 L C -1.281 175.616 176.870 0.046 0.000 1.129 390 L CA -0.002 54.886 54.840 0.080 0.000 0.839 390 L CB 0.408 42.493 42.059 0.043 0.000 1.133 390 L HN 0.630 nan 8.230 nan 0.000 0.453 391 C N 4.728 124.041 119.300 0.021 0.000 2.626 391 C HA 0.840 5.340 4.460 0.068 0.000 0.310 391 C C -0.278 174.921 174.990 0.349 0.000 1.191 391 C CA -0.823 58.219 59.018 0.041 0.000 1.517 391 C CB 1.441 28.994 27.740 -0.312 0.000 2.102 391 C HN 0.792 nan 8.230 nan 0.000 0.479 392 V N 1.088 121.296 119.914 0.490 0.000 3.007 392 V HA 0.863 5.023 4.120 0.068 0.000 0.311 392 V C -0.914 175.337 176.094 0.261 0.000 1.120 392 V CA -0.761 61.827 62.300 0.480 0.000 0.980 392 V CB 1.994 34.015 31.823 0.330 0.000 1.033 392 V HN 1.028 nan 8.190 nan 0.000 0.429 393 R N 1.157 121.598 120.500 -0.099 0.000 2.548 393 R HA 0.789 5.169 4.340 0.068 0.000 0.280 393 R C -0.462 175.321 176.300 -0.861 0.000 1.061 393 R CA 0.395 56.148 56.100 -0.578 0.000 0.915 393 R CB 1.925 31.423 30.300 -1.336 0.000 1.210 393 R HN 1.889 nan 8.270 nan 0.000 0.442 394 G N 2.915 111.081 108.800 -1.058 0.000 2.328 394 G HA2 0.196 4.196 3.960 0.068 0.000 0.295 394 G HA3 0.196 4.196 3.960 0.068 0.000 0.295 394 G C -2.781 171.557 174.900 -0.936 0.000 1.413 394 G CA -0.829 43.285 45.100 -1.644 0.000 0.817 394 G HN 0.378 nan 8.290 nan 0.000 0.546 395 P HA 0.139 nan 4.420 nan 0.000 0.255 395 P C 1.009 178.222 177.300 -0.144 0.000 1.301 395 P CA 0.391 63.306 63.100 -0.307 0.000 0.817 395 P CB 0.162 31.677 31.700 -0.308 0.000 1.259 396 M N -1.214 118.425 119.600 0.065 0.000 2.333 396 M HA 0.135 4.656 4.480 0.068 0.000 0.257 396 M C 0.295 176.630 176.300 0.058 0.000 1.078 396 M CA -0.278 55.072 55.300 0.082 0.000 1.005 396 M CB 0.331 33.020 32.600 0.148 0.000 1.444 396 M HN -0.195 nan 8.290 nan 0.000 0.496 397 I N 2.610 123.229 120.570 0.081 0.000 2.710 397 I HA -0.015 4.196 4.170 0.068 0.000 0.286 397 I C 0.807 176.887 176.117 -0.062 0.000 1.181 397 I CA -0.001 61.307 61.300 0.013 0.000 1.430 397 I CB -0.040 37.948 38.000 -0.019 0.000 1.367 397 I HN 0.378 nan 8.210 nan 0.000 0.577 398 M N 4.391 123.940 119.600 -0.084 0.000 2.245 398 M HA 0.091 4.612 4.480 0.068 0.000 0.312 398 M C 1.255 177.494 176.300 -0.102 0.000 1.070 398 M CA 0.197 55.435 55.300 -0.103 0.000 1.162 398 M CB 0.009 32.520 32.600 -0.148 0.000 1.448 398 M HN 0.606 nan 8.290 nan 0.000 0.446 399 S N 0.541 116.194 115.700 -0.080 0.000 2.428 399 S HA 0.395 4.906 4.470 0.068 0.000 0.230 399 S C 0.861 175.414 174.600 -0.078 0.000 1.014 399 S CA 0.229 58.390 58.200 -0.066 0.000 0.957 399 S CB -0.636 62.541 63.200 -0.038 0.000 0.784 399 S HN 1.351 nan 8.310 nan 0.000 0.499 400 G N -0.747 107.987 108.800 -0.111 0.000 2.339 400 G HA2 0.365 4.365 3.960 0.068 0.000 0.302 400 G HA3 0.365 4.365 3.960 0.068 0.000 0.302 400 G C -1.706 173.119 174.900 -0.125 0.000 1.425 400 G CA -1.141 43.876 45.100 -0.137 0.000 0.899 400 G HN 0.105 nan 8.290 nan 0.000 0.619 401 Y N -0.141 120.173 120.300 0.023 0.000 2.346 401 Y HA 0.398 4.988 4.550 0.067 0.000 0.330 401 Y C 1.331 177.243 175.900 0.020 0.000 1.178 401 Y CA -0.397 57.718 58.100 0.025 0.000 1.331 401 Y CB 1.277 39.753 38.460 0.027 0.000 1.253 401 Y HN 0.308 nan 8.280 nan 0.000 0.529 402 V N 4.295 124.325 119.914 0.193 0.000 2.485 402 V HA -0.074 4.087 4.120 0.068 0.000 0.287 402 V C 0.735 176.882 176.094 0.088 0.000 1.022 402 V CA 0.231 62.595 62.300 0.107 0.000 1.067 402 V CB -0.306 31.568 31.823 0.084 0.000 0.967 402 V HN 0.968 nan 8.190 nan 0.000 0.479 403 N N 3.753 122.492 118.700 0.065 0.000 2.725 403 N HA -0.223 4.558 4.740 0.068 0.000 0.249 403 N C -0.072 175.470 175.510 0.054 0.000 1.103 403 N CA 1.130 54.208 53.050 0.047 0.000 0.707 403 N CB -0.973 37.533 38.487 0.032 0.000 1.043 403 N HN 0.786 nan 8.380 nan 0.000 0.553 404 N N -0.933 117.818 118.700 0.085 0.000 2.673 404 N HA 0.290 5.070 4.740 0.068 0.000 0.265 404 N C -2.321 173.263 175.510 0.124 0.000 1.709 404 N CA -1.107 51.996 53.050 0.088 0.000 0.792 404 N CB 0.917 39.447 38.487 0.072 0.000 1.286 404 N HN 0.061 nan 8.380 nan 0.000 0.506 405 P HA -0.027 nan 4.420 nan 0.000 0.223 405 P C 0.982 178.330 177.300 0.080 0.000 1.151 405 P CA 0.816 63.963 63.100 0.079 0.000 0.787 405 P CB 0.633 32.361 31.700 0.047 0.000 0.788 406 E N 0.390 120.631 120.200 0.068 0.000 2.028 406 E HA -0.101 4.289 4.350 0.068 0.000 0.191 406 E C 2.398 179.048 176.600 0.083 0.000 0.988 406 E CA 1.243 57.677 56.400 0.057 0.000 0.799 406 E CB -1.458 28.263 29.700 0.035 0.000 0.755 406 E HN 0.367 nan 8.360 nan 0.000 0.447 407 A N 0.864 123.747 122.820 0.105 0.000 1.940 407 A HA -0.225 4.135 4.320 0.068 0.000 0.219 407 A C 2.473 180.252 177.584 0.325 0.000 1.176 407 A CA 2.215 54.346 52.037 0.158 0.000 0.631 407 A CB -1.132 17.882 19.000 0.022 0.000 0.814 407 A HN 0.448 nan 8.150 nan 0.000 0.446 408 T N 0.693 115.435 114.554 0.313 0.000 2.777 408 T HA -0.120 4.270 4.350 0.068 0.000 0.266 408 T C 1.779 176.534 174.700 0.091 0.000 1.040 408 T CA 1.445 63.643 62.100 0.163 0.000 1.141 408 T CB -0.382 68.526 68.868 0.067 0.000 0.868 408 T HN 0.507 nan 8.240 nan 0.000 0.444 409 N N 1.459 120.207 118.700 0.080 0.000 2.244 409 N HA 0.057 4.838 4.740 0.068 0.000 0.183 409 N C 2.018 177.554 175.510 0.043 0.000 1.016 409 N CA 1.042 54.122 53.050 0.049 0.000 0.866 409 N CB -0.443 38.068 38.487 0.039 0.000 0.980 409 N HN 0.425 nan 8.380 nan 0.000 0.430 410 A N 0.305 123.162 122.820 0.063 0.000 2.015 410 A HA -0.037 4.324 4.320 0.068 0.000 0.219 410 A C 2.135 179.748 177.584 0.048 0.000 1.163 410 A CA 0.828 52.892 52.037 0.045 0.000 0.646 410 A CB -0.264 18.772 19.000 0.060 0.000 0.806 410 A HN 0.222 nan 8.150 nan 0.000 0.448 411 L N -1.263 120.020 121.223 0.100 0.000 2.316 411 L HA 0.436 4.817 4.340 0.068 0.000 0.207 411 L C 0.288 177.236 176.870 0.130 0.000 1.070 411 L CA 0.993 55.911 54.840 0.129 0.000 0.820 411 L CB 0.156 42.320 42.059 0.175 0.000 0.992 411 L HN 0.256 nan 8.230 nan 0.000 0.466 412 I N 0.843 121.469 120.570 0.093 0.000 2.406 412 I HA 0.256 4.466 4.170 0.068 0.000 0.290 412 I C -0.802 175.374 176.117 0.097 0.000 0.999 412 I CA -1.007 60.367 61.300 0.123 0.000 1.124 412 I CB 1.424 39.458 38.000 0.057 0.000 1.289 412 I HN 0.144 nan 8.210 nan 0.000 0.441 413 D N 4.973 125.469 120.400 0.160 0.000 2.451 413 D HA 0.302 4.982 4.640 0.068 0.000 0.259 413 D C 1.168 177.536 176.300 0.113 0.000 1.201 413 D CA -0.471 53.599 54.000 0.116 0.000 1.028 413 D CB 0.692 41.587 40.800 0.159 0.000 1.095 413 D HN 0.393 nan 8.370 nan 0.000 0.539 414 K N -0.332 120.123 120.400 0.092 0.000 2.211 414 K HA -0.114 4.246 4.320 0.068 0.000 0.204 414 K C 1.197 177.840 176.600 0.071 0.000 1.047 414 K CA 1.816 58.143 56.287 0.067 0.000 0.935 414 K CB -0.931 31.603 32.500 0.057 0.000 0.728 414 K HN 0.585 nan 8.250 nan 0.000 0.452 415 D N -1.248 119.229 120.400 0.129 0.000 2.328 415 D HA 0.184 4.864 4.640 0.068 0.000 0.221 415 D C 1.041 177.330 176.300 -0.019 0.000 1.072 415 D CA 0.815 54.879 54.000 0.107 0.000 0.850 415 D CB 0.459 41.407 40.800 0.247 0.000 0.922 415 D HN 0.583 nan 8.370 nan 0.000 0.516 416 G N 0.747 109.541 108.800 -0.009 0.000 2.175 416 G HA2 -0.248 3.753 3.960 0.068 0.000 0.244 416 G HA3 -0.248 3.753 3.960 0.068 0.000 0.244 416 G C -0.203 174.622 174.900 -0.124 0.000 0.982 416 G CA -0.482 44.544 45.100 -0.123 0.000 0.641 416 G HN 0.206 nan 8.290 nan 0.000 0.527 417 W N 0.518 121.858 121.300 0.066 0.000 2.311 417 W HA 0.658 5.358 4.660 0.067 0.000 0.310 417 W C 0.760 177.381 176.519 0.170 0.000 1.274 417 W CA -0.759 56.635 57.345 0.082 0.000 1.215 417 W CB 0.796 30.290 29.460 0.057 0.000 1.227 417 W HN 0.232 nan 8.180 nan 0.000 0.523 418 L N 5.332 126.768 121.223 0.355 0.000 2.290 418 L HA 0.289 4.670 4.340 0.068 0.000 0.284 418 L C 0.020 177.080 176.870 0.316 0.000 1.078 418 L CA -0.355 54.670 54.840 0.308 0.000 0.815 418 L CB 0.215 42.391 42.059 0.196 0.000 1.162 418 L HN 0.385 nan 8.230 nan 0.000 0.435 419 H N 4.173 123.351 119.070 0.181 0.000 2.741 419 H HA 0.079 4.675 4.556 0.068 0.000 0.282 419 H C 1.002 176.420 175.328 0.149 0.000 1.122 419 H CA 0.134 56.275 56.048 0.157 0.000 1.293 419 H CB 1.311 31.147 29.762 0.123 0.000 1.415 419 H HN 0.872 nan 8.280 nan 0.000 0.472 420 S N 2.430 118.262 115.700 0.220 0.000 2.423 420 S HA -0.086 4.424 4.470 0.068 0.000 0.231 420 S C 1.933 176.652 174.600 0.198 0.000 1.014 420 S CA 0.754 59.085 58.200 0.218 0.000 0.965 420 S CB 0.033 63.395 63.200 0.271 0.000 0.785 420 S HN 0.920 nan 8.310 nan 0.000 0.495 421 G N 0.893 109.803 108.800 0.184 0.000 2.179 421 G HA2 -0.194 3.806 3.960 0.068 0.000 0.260 421 G HA3 -0.194 3.806 3.960 0.068 0.000 0.260 421 G C -0.403 174.582 174.900 0.142 0.000 0.977 421 G CA 0.288 45.480 45.100 0.153 0.000 0.641 421 G HN 0.595 nan 8.290 nan 0.000 0.533 422 D N 0.225 120.721 120.400 0.161 0.000 2.193 422 D HA 0.554 5.235 4.640 0.068 0.000 0.249 422 D C 0.707 177.070 176.300 0.104 0.000 1.034 422 D CA -0.253 53.834 54.000 0.145 0.000 0.902 422 D CB 1.474 42.393 40.800 0.199 0.000 1.182 422 D HN 0.271 nan 8.370 nan 0.000 0.436 423 I N 1.285 121.910 120.570 0.092 0.000 2.365 423 I HA 0.490 4.700 4.170 0.068 0.000 0.291 423 I C 0.367 176.539 176.117 0.091 0.000 1.004 423 I CA -0.263 61.090 61.300 0.088 0.000 1.311 423 I CB 1.277 39.327 38.000 0.083 0.000 1.401 423 I HN 0.307 nan 8.210 nan 0.000 0.491 424 A N 6.020 128.908 122.820 0.114 0.000 2.569 424 A HA 0.904 5.265 4.320 0.068 0.000 0.290 424 A C -1.592 176.106 177.584 0.190 0.000 1.136 424 A CA -0.490 51.624 52.037 0.127 0.000 0.710 424 A CB 1.759 20.844 19.000 0.141 0.000 1.303 424 A HN 0.702 nan 8.150 nan 0.000 0.413 425 Y N -1.738 118.613 120.300 0.084 0.000 2.625 425 Y HA 0.836 5.427 4.550 0.068 0.000 0.338 425 Y C -1.081 174.754 175.900 -0.107 0.000 1.123 425 Y CA -1.691 56.355 58.100 -0.089 0.000 1.046 425 Y CB 1.033 39.380 38.460 -0.189 0.000 1.299 425 Y HN 0.910 nan 8.280 nan 0.000 0.464 426 W N 1.953 123.113 121.300 -0.233 0.000 2.706 426 W HA 0.630 5.330 4.660 0.067 0.000 0.346 426 W C -1.504 175.022 176.519 0.013 0.000 1.071 426 W CA -0.866 56.203 57.345 -0.461 0.000 1.206 426 W CB 1.506 30.302 29.460 -1.107 0.000 1.413 426 W HN 0.786 nan 8.180 nan 0.000 0.542 427 D N -0.423 120.183 120.400 0.344 0.000 2.588 427 D HA 0.132 4.813 4.640 0.068 0.000 0.268 427 D C 1.010 177.506 176.300 0.327 0.000 1.176 427 D CA -0.393 53.778 54.000 0.286 0.000 1.080 427 D CB 0.502 41.514 40.800 0.355 0.000 1.186 427 D HN 0.387 nan 8.370 nan 0.000 0.619 428 E N -0.559 119.776 120.200 0.225 0.000 2.482 428 E HA -0.067 4.324 4.350 0.068 0.000 0.196 428 E C -0.065 176.661 176.600 0.209 0.000 1.047 428 E CA 0.493 57.019 56.400 0.210 0.000 0.869 428 E CB -0.237 29.538 29.700 0.125 0.000 0.836 428 E HN 0.431 nan 8.360 nan 0.000 0.520 429 D N 1.316 121.865 120.400 0.247 0.000 2.349 429 D HA 0.028 4.708 4.640 0.068 0.000 0.214 429 D C -0.055 176.344 176.300 0.166 0.000 1.063 429 D CA 0.032 54.171 54.000 0.231 0.000 0.847 429 D CB 0.219 41.227 40.800 0.347 0.000 0.933 429 D HN 0.229 nan 8.370 nan 0.000 0.513 430 E N -0.441 119.885 120.200 0.210 0.000 3.181 430 E HA -0.210 4.181 4.350 0.068 0.000 0.293 430 E C -0.451 176.204 176.600 0.092 0.000 0.936 430 E CA 0.350 56.829 56.400 0.132 0.000 0.975 430 E CB -2.023 27.695 29.700 0.030 0.000 1.496 430 E HN 0.533 nan 8.360 nan 0.000 0.429 431 H N -0.604 118.558 119.070 0.153 0.000 2.764 431 H HA 0.294 4.890 4.556 0.067 0.000 0.341 431 H C 0.051 175.368 175.328 -0.019 0.000 1.072 431 H CA 0.359 56.447 56.048 0.066 0.000 1.444 431 H CB 0.360 30.107 29.762 -0.024 0.000 1.458 431 H HN -0.039 nan 8.280 nan 0.000 0.572 432 F N 2.515 122.398 119.950 -0.112 0.000 2.425 432 F HA 0.358 4.925 4.527 0.068 0.000 0.331 432 F C -0.562 174.896 175.800 -0.570 0.000 1.085 432 F CA -0.445 57.453 58.000 -0.170 0.000 1.028 432 F CB 0.747 39.660 39.000 -0.145 0.000 1.177 432 F HN 0.382 nan 8.300 nan 0.000 0.487 433 F N 3.965 123.741 119.950 -0.290 0.000 2.507 433 F HA 0.441 5.009 4.527 0.068 0.000 0.328 433 F C -0.532 175.111 175.800 -0.263 0.000 1.136 433 F CA -1.003 56.770 58.000 -0.379 0.000 0.930 433 F CB 1.131 39.646 39.000 -0.808 0.000 1.166 433 F HN 0.034 nan 8.300 nan 0.000 0.436 434 I N 4.068 124.630 120.570 -0.013 0.000 2.365 434 I HA 0.221 4.432 4.170 0.068 0.000 0.291 434 I C 0.581 176.740 176.117 0.071 0.000 1.004 434 I CA -0.056 61.244 61.300 -0.001 0.000 1.311 434 I CB 1.350 39.335 38.000 -0.024 0.000 1.401 434 I HN 0.499 nan 8.210 nan 0.000 0.491 435 V N 4.176 124.144 119.914 0.090 0.000 3.480 435 V HA 0.213 4.374 4.120 0.068 0.000 0.263 435 V C -0.075 176.074 176.094 0.091 0.000 1.442 435 V CA 0.523 62.893 62.300 0.116 0.000 1.053 435 V CB 0.879 32.806 31.823 0.173 0.000 0.846 435 V HN 0.859 nan 8.190 nan 0.000 0.440 436 D N -1.145 119.306 120.400 0.085 0.000 2.769 436 D HA 0.382 5.062 4.640 0.068 0.000 0.309 436 D C -1.090 175.260 176.300 0.083 0.000 1.315 436 D CA -0.522 53.524 54.000 0.076 0.000 0.780 436 D CB 1.806 42.646 40.800 0.067 0.000 1.312 436 D HN 0.013 nan 8.370 nan 0.000 0.437 437 R N 0.804 121.350 120.500 0.077 0.000 2.771 437 R HA 0.630 5.010 4.340 0.068 0.000 0.274 437 R C -0.301 176.042 176.300 0.073 0.000 0.987 437 R CA -0.693 55.458 56.100 0.084 0.000 0.908 437 R CB 1.260 31.613 30.300 0.089 0.000 1.213 437 R HN 0.432 nan 8.270 nan 0.000 0.468 438 L N 0.000 121.269 121.223 0.077 0.000 2.949 438 L HA 0.000 4.381 4.340 0.068 0.000 0.249 438 L CA 0.000 54.880 54.840 0.067 0.000 0.813 438 L CB 0.000 42.103 42.059 0.074 0.000 0.961 438 L HN 0.000 nan 8.230 nan 0.000 0.502