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 1mjt_1_B DATA FIRST_RESID 0 DATA SEQUENCE HHLFKEAQAF IENMYKECHY ETQIINKRLH DIELEIKETG TYTHTEEELI DATA SEQUENCE YGAKMAWRNS NRCIGRLFWD SLNVIDARDV TDEASFLSSI TYHITQATNE DATA SEQUENCE GKLKPYITIY APKDGPKIFN NQLIRYAGYD NCGDPAEKEV TRLANHLGWK DATA SEQUENCE GKGTNFDVLP LIYQLPNESV KFYEYPTSLI KEVPIEHNHY PKLRKLNLKW DATA SEQUENCE YAVPIISNMD LKIGGIVYPT APFNGWYMVT EIGVRNFIDD YRYNLLEKVA DATA SEQUENCE DAFEFDTLKN NSFNKDRALV ELNYAVYHSF KKEGVSIVDH LTAAKQFELF DATA SEQUENCE ERNEAQQGRQ VTGKWSWLAP PLSPTLTSNY HHGYDNTVKD PNFFYKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.424 175.328 0.159 0.000 0.993 0 H CA 0.000 56.117 56.048 0.116 0.000 1.023 0 H CB 0.000 29.807 29.762 0.075 0.000 1.292 1 H N 2.057 121.222 119.070 0.157 0.000 2.389 1 H HA -0.046 4.510 4.556 0.000 0.000 0.299 1 H C 2.025 177.340 175.328 -0.020 0.000 1.081 1 H CA 1.569 57.651 56.048 0.057 0.000 1.345 1 H CB 0.066 29.908 29.762 0.133 0.000 1.393 1 H HN 0.333 nan 8.280 nan 0.000 0.520 2 L N 0.405 121.739 121.223 0.184 0.000 2.017 2 L HA -0.133 4.207 4.340 0.000 0.000 0.208 2 L C 2.418 179.286 176.870 -0.004 0.000 1.073 2 L CA 1.606 56.522 54.840 0.128 0.000 0.745 2 L CB -1.325 40.833 42.059 0.164 0.000 0.894 2 L HN 0.183 nan 8.230 nan 0.000 0.432 3 F N 0.290 120.147 119.950 -0.156 0.000 2.171 3 F HA -0.222 4.305 4.527 0.000 0.000 0.300 3 F C 2.342 177.996 175.800 -0.243 0.000 1.090 3 F CA 1.705 59.568 58.000 -0.228 0.000 1.293 3 F CB -0.234 38.640 39.000 -0.210 0.000 1.013 3 F HN 0.040 nan 8.300 nan 0.000 0.486 4 K N 0.758 120.965 120.400 -0.321 0.000 2.009 4 K HA -0.190 4.130 4.320 0.000 0.000 0.210 4 K C 2.071 178.462 176.600 -0.349 0.000 1.049 4 K CA 2.088 58.152 56.287 -0.372 0.000 0.929 4 K CB -0.426 31.851 32.500 -0.371 0.000 0.714 4 K HN 0.376 nan 8.250 nan 0.000 0.440 5 E N -0.671 119.348 120.200 -0.302 0.000 2.106 5 E HA -0.145 4.205 4.350 0.000 0.000 0.192 5 E C 1.940 178.479 176.600 -0.102 0.000 0.984 5 E CA 0.912 57.205 56.400 -0.177 0.000 0.806 5 E CB -0.110 29.511 29.700 -0.131 0.000 0.750 5 E HN 0.364 nan 8.360 nan 0.000 0.458 6 A N 1.352 124.059 122.820 -0.189 0.000 1.902 6 A HA -0.276 4.044 4.320 0.000 0.000 0.217 6 A C 2.132 179.579 177.584 -0.229 0.000 1.181 6 A CA 1.619 53.558 52.037 -0.165 0.000 0.623 6 A CB -0.516 18.118 19.000 -0.609 0.000 0.818 6 A HN 0.215 nan 8.150 nan 0.000 0.443 7 Q N -0.598 118.886 119.800 -0.527 0.000 2.050 7 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 7 Q C 2.238 178.083 176.000 -0.258 0.000 0.980 7 Q CA 1.613 57.112 55.803 -0.508 0.000 0.840 7 Q CB -0.342 27.980 28.738 -0.693 0.000 0.898 7 Q HN 0.603 nan 8.270 nan 0.000 0.424 8 A N 0.343 123.055 122.820 -0.180 0.000 1.902 8 A HA -0.201 4.120 4.320 0.000 0.000 0.217 8 A C 1.827 179.405 177.584 -0.009 0.000 1.181 8 A CA 1.396 53.381 52.037 -0.086 0.000 0.623 8 A CB -0.944 18.020 19.000 -0.059 0.000 0.818 8 A HN 0.623 nan 8.150 nan 0.000 0.443 9 F N 0.910 120.807 119.950 -0.089 0.000 2.084 9 F HA -0.151 4.376 4.527 0.000 0.000 0.296 9 F C 1.960 177.743 175.800 -0.028 0.000 1.111 9 F CA 1.421 59.412 58.000 -0.015 0.000 1.224 9 F CB -0.249 38.787 39.000 0.061 0.000 0.991 9 F HN 0.134 nan 8.300 nan 0.000 0.471 10 I N 0.949 121.365 120.570 -0.257 0.000 2.163 10 I HA -0.287 3.883 4.170 0.000 0.000 0.243 10 I C 2.385 178.214 176.117 -0.479 0.000 1.085 10 I CA 1.659 62.638 61.300 -0.536 0.000 1.347 10 I CB -1.540 36.162 38.000 -0.498 0.000 1.044 10 I HN 0.335 nan 8.210 nan 0.000 0.408 11 E N 0.653 120.674 120.200 -0.299 0.000 2.051 11 E HA -0.212 4.138 4.350 0.000 0.000 0.192 11 E C 1.988 178.505 176.600 -0.138 0.000 0.991 11 E CA 1.398 57.686 56.400 -0.187 0.000 0.799 11 E CB -0.190 29.427 29.700 -0.138 0.000 0.748 11 E HN 0.603 nan 8.360 nan 0.000 0.449 12 N N 0.565 119.181 118.700 -0.140 0.000 2.069 12 N HA -0.199 4.541 4.740 0.000 0.000 0.191 12 N C 2.030 177.462 175.510 -0.129 0.000 1.031 12 N CA 1.196 54.184 53.050 -0.104 0.000 0.852 12 N CB -0.143 38.309 38.487 -0.058 0.000 1.018 12 N HN 0.124 nan 8.380 nan 0.000 0.423 13 M N 0.202 119.668 119.600 -0.222 0.000 2.059 13 M HA -0.206 4.274 4.480 0.000 0.000 0.259 13 M C 1.498 177.690 176.300 -0.181 0.000 1.072 13 M CA 1.684 56.853 55.300 -0.219 0.000 1.117 13 M CB -0.173 32.179 32.600 -0.412 0.000 1.320 13 M HN 0.120 nan 8.290 nan 0.000 0.408 14 Y N 0.514 120.617 120.300 -0.329 0.000 2.333 14 Y HA -0.204 4.346 4.550 0.000 0.000 0.290 14 Y C 2.443 178.157 175.900 -0.309 0.000 1.144 14 Y CA 1.445 59.393 58.100 -0.253 0.000 1.228 14 Y CB -0.929 37.529 38.460 -0.003 0.000 0.985 14 Y HN 0.293 nan 8.280 nan 0.000 0.542 15 K N 0.493 120.849 120.400 -0.073 0.000 2.057 15 K HA -0.145 4.175 4.320 0.000 0.000 0.206 15 K C 1.908 178.358 176.600 -0.251 0.000 1.050 15 K CA 1.482 57.705 56.287 -0.107 0.000 0.935 15 K CB -0.098 32.360 32.500 -0.071 0.000 0.715 15 K HN 0.288 nan 8.250 nan 0.000 0.439 16 E N -0.905 119.113 120.200 -0.303 0.000 2.150 16 E HA -0.146 4.204 4.350 0.000 0.000 0.193 16 E C 1.197 177.331 176.600 -0.776 0.000 0.985 16 E CA 1.047 57.211 56.400 -0.393 0.000 0.814 16 E CB 0.066 29.647 29.700 -0.199 0.000 0.752 16 E HN 0.346 nan 8.360 nan 0.000 0.466 17 C N 0.011 118.787 119.300 -0.872 0.000 2.697 17 C HA 0.130 4.591 4.460 0.000 0.000 0.267 17 C C 0.025 174.422 174.990 -0.988 0.000 1.278 17 C CA -0.052 58.300 59.018 -1.109 0.000 1.708 17 C CB -1.521 25.292 27.740 -1.546 0.000 1.860 17 C HN 0.566 nan 8.230 nan 0.000 0.589 18 H N -3.285 115.550 119.070 -0.391 0.000 2.862 18 H HA -0.209 4.347 4.556 0.000 0.000 0.290 18 H C -0.187 175.112 175.328 -0.048 0.000 1.211 18 H CA 0.441 56.383 56.048 -0.178 0.000 1.140 18 H CB -2.487 27.204 29.762 -0.118 0.000 1.341 18 H HN 0.662 nan 8.280 nan 0.000 0.392 19 Y N 0.990 121.279 120.300 -0.018 0.000 2.377 19 Y HA 0.055 4.605 4.550 0.000 0.000 0.330 19 Y C 1.351 177.274 175.900 0.038 0.000 1.108 19 Y CA -0.627 57.464 58.100 -0.014 0.000 1.308 19 Y CB 0.521 38.934 38.460 -0.078 0.000 1.216 19 Y HN 0.360 nan 8.280 nan 0.000 0.518 20 E N 1.535 121.858 120.200 0.205 0.000 2.508 20 E HA -0.107 4.243 4.350 0.000 0.000 0.266 20 E C 0.501 177.170 176.600 0.115 0.000 1.010 20 E CA 0.203 56.674 56.400 0.118 0.000 0.955 20 E CB 0.859 30.601 29.700 0.071 0.000 0.946 20 E HN 0.773 nan 8.360 nan 0.000 0.454 21 T N 3.305 117.906 114.554 0.079 0.000 2.699 21 T HA -0.245 4.105 4.350 0.000 0.000 0.268 21 T C 1.584 176.318 174.700 0.058 0.000 1.036 21 T CA 1.469 63.607 62.100 0.063 0.000 1.147 21 T CB -0.135 68.756 68.868 0.038 0.000 0.862 21 T HN 0.507 nan 8.240 nan 0.000 0.446 22 Q N 0.789 120.617 119.800 0.046 0.000 2.135 22 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 22 Q C 2.294 178.323 176.000 0.047 0.000 0.981 22 Q CA 1.366 57.189 55.803 0.034 0.000 0.856 22 Q CB -0.429 28.321 28.738 0.019 0.000 0.902 22 Q HN 0.584 nan 8.270 nan 0.000 0.425 23 I N 0.316 120.925 120.570 0.065 0.000 2.179 23 I HA -0.303 3.867 4.170 0.000 0.000 0.242 23 I C 2.458 178.671 176.117 0.159 0.000 1.088 23 I CA 0.954 62.302 61.300 0.080 0.000 1.357 23 I CB -0.333 37.689 38.000 0.036 0.000 1.051 23 I HN 0.156 nan 8.210 nan 0.000 0.409 24 I N 0.907 121.587 120.570 0.184 0.000 2.127 24 I HA -0.336 3.834 4.170 0.000 0.000 0.241 24 I C 2.117 178.240 176.117 0.010 0.000 1.075 24 I CA 1.948 63.300 61.300 0.086 0.000 1.334 24 I CB -0.613 37.414 38.000 0.045 0.000 1.040 24 I HN 0.306 nan 8.210 nan 0.000 0.405 25 N N 0.342 119.062 118.700 0.035 0.000 2.205 25 N HA -0.218 4.522 4.740 0.000 0.000 0.186 25 N C 1.956 177.508 175.510 0.070 0.000 1.015 25 N CA 0.709 53.783 53.050 0.041 0.000 0.862 25 N CB 0.006 38.511 38.487 0.031 0.000 0.986 25 N HN 0.200 nan 8.380 nan 0.000 0.429 26 K N 1.761 122.202 120.400 0.068 0.000 2.057 26 K HA -0.100 4.220 4.320 0.000 0.000 0.206 26 K C 2.039 178.716 176.600 0.129 0.000 1.050 26 K CA 1.041 57.380 56.287 0.087 0.000 0.935 26 K CB -0.063 32.475 32.500 0.063 0.000 0.715 26 K HN -0.017 nan 8.250 nan 0.000 0.439 27 R N 1.243 121.808 120.500 0.107 0.000 2.081 27 R HA 0.012 4.353 4.340 0.000 0.000 0.235 27 R C 2.362 178.704 176.300 0.071 0.000 1.131 27 R CA 1.298 57.459 56.100 0.101 0.000 0.960 27 R CB -0.829 29.527 30.300 0.094 0.000 0.856 27 R HN 0.236 nan 8.270 nan 0.000 0.436 28 L N -0.467 120.784 121.223 0.046 0.000 2.131 28 L HA -0.176 4.164 4.340 0.000 0.000 0.210 28 L C 2.351 179.353 176.870 0.220 0.000 1.092 28 L CA 1.685 56.587 54.840 0.103 0.000 0.759 28 L CB -0.584 41.531 42.059 0.093 0.000 0.903 28 L HN 0.381 nan 8.230 nan 0.000 0.435 29 H N 0.442 119.560 119.070 0.080 0.000 2.293 29 H HA -0.185 4.371 4.556 0.000 0.000 0.300 29 H C 1.913 177.261 175.328 0.033 0.000 1.082 29 H CA 2.012 58.084 56.048 0.039 0.000 1.308 29 H CB -0.022 29.753 29.762 0.021 0.000 1.375 29 H HN 0.213 nan 8.280 nan 0.000 0.495 30 D N 0.213 120.638 120.400 0.041 0.000 2.133 30 D HA -0.171 4.469 4.640 0.000 0.000 0.195 30 D C 2.448 178.736 176.300 -0.019 0.000 0.997 30 D CA 1.487 55.483 54.000 -0.006 0.000 0.840 30 D CB -0.219 40.633 40.800 0.087 0.000 0.947 30 D HN 0.482 nan 8.370 nan 0.000 0.452 31 I N 0.860 121.445 120.570 0.026 0.000 2.202 31 I HA -0.212 3.958 4.170 0.000 0.000 0.242 31 I C 2.573 178.685 176.117 -0.009 0.000 1.091 31 I CA 0.925 62.225 61.300 -0.000 0.000 1.368 31 I CB -0.194 37.730 38.000 -0.126 0.000 1.058 31 I HN 0.001 nan 8.210 nan 0.000 0.410 32 E N 1.102 121.294 120.200 -0.013 0.000 2.085 32 E HA -0.255 4.095 4.350 0.000 0.000 0.194 32 E C 2.358 178.793 176.600 -0.275 0.000 0.994 32 E CA 1.142 57.341 56.400 -0.336 0.000 0.801 32 E CB 0.070 29.404 29.700 -0.609 0.000 0.743 32 E HN 0.285 nan 8.360 nan 0.000 0.453 33 L N 1.752 122.803 121.223 -0.286 0.000 1.970 33 L HA -0.223 4.117 4.340 0.000 0.000 0.212 33 L C 2.443 179.245 176.870 -0.113 0.000 1.071 33 L CA 2.603 57.298 54.840 -0.241 0.000 0.751 33 L CB -1.236 40.647 42.059 -0.293 0.000 0.889 33 L HN 0.376 nan 8.230 nan 0.000 0.432 34 E N -0.931 119.236 120.200 -0.056 0.000 2.472 34 E HA -0.178 4.172 4.350 0.000 0.000 0.200 34 E C 2.076 178.690 176.600 0.023 0.000 1.046 34 E CA 0.753 57.155 56.400 0.003 0.000 0.871 34 E CB -0.240 29.490 29.700 0.051 0.000 0.806 34 E HN 0.582 nan 8.360 nan 0.000 0.533 35 I N 0.948 121.521 120.570 0.006 0.000 2.480 35 I HA -0.141 4.029 4.170 0.000 0.000 0.251 35 I C 2.640 178.755 176.117 -0.004 0.000 1.124 35 I CA 0.807 62.124 61.300 0.028 0.000 1.444 35 I CB -0.130 37.886 38.000 0.027 0.000 1.098 35 I HN 0.100 nan 8.210 nan 0.000 0.428 36 K N 1.307 121.681 120.400 -0.044 0.000 2.097 36 K HA -0.156 4.164 4.320 0.000 0.000 0.205 36 K C 1.745 178.329 176.600 -0.026 0.000 1.050 36 K CA 1.386 57.647 56.287 -0.045 0.000 0.938 36 K CB 0.136 32.590 32.500 -0.077 0.000 0.718 36 K HN 0.312 nan 8.250 nan 0.000 0.442 37 E N -0.870 119.316 120.200 -0.023 0.000 2.299 37 E HA -0.063 4.287 4.350 0.000 0.000 0.193 37 E C 1.270 177.870 176.600 -0.000 0.000 0.998 37 E CA 1.387 57.780 56.400 -0.012 0.000 0.851 37 E CB 0.537 30.230 29.700 -0.013 0.000 0.795 37 E HN 0.469 nan 8.360 nan 0.000 0.492 38 T N -4.810 109.748 114.554 0.007 0.000 3.009 38 T HA 0.400 4.750 4.350 0.000 0.000 0.267 38 T C 1.318 176.027 174.700 0.015 0.000 0.942 38 T CA 0.487 62.594 62.100 0.012 0.000 0.883 38 T CB 1.188 70.067 68.868 0.018 0.000 1.192 38 T HN 0.216 nan 8.240 nan 0.000 0.524 39 G N 1.495 110.308 108.800 0.022 0.000 2.611 39 G HA2 -0.166 3.794 3.960 0.000 0.000 0.208 39 G HA3 -0.166 3.794 3.960 0.000 0.000 0.208 39 G C 0.464 175.394 174.900 0.050 0.000 1.201 39 G CA 0.619 45.735 45.100 0.026 0.000 0.739 39 G HN 1.303 nan 8.290 nan 0.000 0.528 40 T N -1.406 113.181 114.554 0.056 0.000 2.678 40 T HA 0.775 5.126 4.350 0.000 0.000 0.260 40 T C -0.273 174.531 174.700 0.173 0.000 0.932 40 T CA 0.087 62.250 62.100 0.105 0.000 1.043 40 T CB 1.937 70.807 68.868 0.002 0.000 1.413 40 T HN 1.784 nan 8.240 nan 0.000 0.568 41 Y N -1.464 118.791 120.300 -0.074 0.000 2.638 41 Y HA 0.804 5.354 4.550 0.000 0.000 0.339 41 Y C -0.961 174.871 175.900 -0.114 0.000 1.084 41 Y CA -1.356 56.700 58.100 -0.072 0.000 1.068 41 Y CB 0.849 39.275 38.460 -0.056 0.000 1.294 41 Y HN 0.680 nan 8.280 nan 0.000 0.480 42 T N 1.991 116.493 114.554 -0.087 0.000 2.823 42 T HA 0.275 4.625 4.350 0.000 0.000 0.279 42 T C -1.026 173.625 174.700 -0.082 0.000 0.998 42 T CA -0.573 61.441 62.100 -0.143 0.000 0.994 42 T CB 0.298 69.176 68.868 0.016 0.000 0.960 42 T HN 0.525 nan 8.240 nan 0.000 0.448 43 H N 1.753 120.810 119.070 -0.023 0.000 2.646 43 H HA 0.206 4.762 4.556 0.000 0.000 0.325 43 H C 0.705 176.127 175.328 0.158 0.000 1.075 43 H CA 0.117 56.231 56.048 0.110 0.000 1.421 43 H CB 0.832 30.664 29.762 0.116 0.000 1.461 43 H HN 0.490 nan 8.280 nan 0.000 0.525 44 T N 2.300 117.078 114.554 0.373 0.000 2.940 44 T HA -0.079 4.271 4.350 0.000 0.000 0.309 44 T C 1.668 176.498 174.700 0.216 0.000 1.056 44 T CA 0.013 62.269 62.100 0.260 0.000 1.137 44 T CB 0.409 69.442 68.868 0.274 0.000 0.976 44 T HN 0.675 nan 8.240 nan 0.000 0.547 45 E N 2.285 122.574 120.200 0.149 0.000 2.171 45 E HA -0.239 4.111 4.350 0.000 0.000 0.197 45 E C 1.880 178.549 176.600 0.115 0.000 0.997 45 E CA 1.688 58.154 56.400 0.111 0.000 0.810 45 E CB 0.063 29.811 29.700 0.080 0.000 0.738 45 E HN 0.825 nan 8.360 nan 0.000 0.467 46 E N 0.263 120.540 120.200 0.129 0.000 2.072 46 E HA -0.221 4.129 4.350 0.000 0.000 0.191 46 E C 1.836 178.554 176.600 0.197 0.000 0.985 46 E CA 1.237 57.716 56.400 0.133 0.000 0.801 46 E CB 0.023 29.780 29.700 0.095 0.000 0.750 46 E HN 0.365 nan 8.360 nan 0.000 0.452 47 E N 0.400 120.751 120.200 0.253 0.000 2.110 47 E HA -0.203 4.148 4.350 0.000 0.000 0.193 47 E C 2.170 178.910 176.600 0.235 0.000 0.988 47 E CA 0.923 57.541 56.400 0.364 0.000 0.804 47 E CB -0.088 29.921 29.700 0.514 0.000 0.745 47 E HN 0.210 nan 8.360 nan 0.000 0.458 48 L N 0.932 122.219 121.223 0.107 0.000 2.017 48 L HA -0.152 4.188 4.340 0.000 0.000 0.208 48 L C 2.060 178.929 176.870 -0.002 0.000 1.073 48 L CA 1.495 56.313 54.840 -0.036 0.000 0.745 48 L CB -0.133 41.909 42.059 -0.028 0.000 0.894 48 L HN 0.117 nan 8.230 nan 0.000 0.432 49 I N -1.962 118.652 120.570 0.072 0.000 2.202 49 I HA -0.332 3.838 4.170 0.000 0.000 0.242 49 I C 2.229 178.424 176.117 0.129 0.000 1.091 49 I CA 1.560 62.908 61.300 0.079 0.000 1.368 49 I CB -0.325 37.731 38.000 0.092 0.000 1.058 49 I HN 0.280 nan 8.210 nan 0.000 0.410 50 Y N 1.280 121.637 120.300 0.095 0.000 2.314 50 Y HA -0.074 4.476 4.550 0.000 0.000 0.293 50 Y C 2.400 178.414 175.900 0.189 0.000 1.129 50 Y CA 1.342 59.524 58.100 0.137 0.000 1.201 50 Y CB -0.372 38.152 38.460 0.107 0.000 0.999 50 Y HN 0.075 nan 8.280 nan 0.000 0.541 51 G N -0.360 108.632 108.800 0.320 0.000 2.418 51 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 51 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 51 G C 1.810 176.709 174.900 -0.002 0.000 1.158 51 G CA 0.829 46.078 45.100 0.248 0.000 0.771 51 G HN 0.513 nan 8.290 nan 0.000 0.545 52 A N 0.803 123.598 122.820 -0.042 0.000 1.933 52 A HA 0.021 4.341 4.320 0.000 0.000 0.218 52 A C 2.300 179.902 177.584 0.029 0.000 1.175 52 A CA 1.882 53.880 52.037 -0.065 0.000 0.628 52 A CB -0.298 18.687 19.000 -0.025 0.000 0.814 52 A HN 0.388 nan 8.150 nan 0.000 0.444 53 K N -0.867 119.568 120.400 0.058 0.000 2.148 53 K HA 0.014 4.334 4.320 0.000 0.000 0.204 53 K C 1.957 178.629 176.600 0.120 0.000 1.050 53 K CA 1.457 57.854 56.287 0.182 0.000 0.942 53 K CB -0.243 32.320 32.500 0.104 0.000 0.724 53 K HN 0.495 nan 8.250 nan 0.000 0.446 54 M N 0.245 119.799 119.600 -0.077 0.000 2.319 54 M HA -0.079 4.401 4.480 0.000 0.000 0.265 54 M C 2.341 178.568 176.300 -0.122 0.000 1.068 54 M CA 1.117 56.326 55.300 -0.152 0.000 1.118 54 M CB -0.212 32.369 32.600 -0.032 0.000 1.395 54 M HN 0.190 nan 8.290 nan 0.000 0.435 55 A N -0.015 122.722 122.820 -0.139 0.000 1.873 55 A HA -0.198 4.122 4.320 0.000 0.000 0.215 55 A C 1.885 179.416 177.584 -0.088 0.000 1.186 55 A CA 1.269 53.112 52.037 -0.324 0.000 0.616 55 A CB -1.073 17.443 19.000 -0.807 0.000 0.823 55 A HN 0.742 nan 8.150 nan 0.000 0.442 56 W N 0.946 122.198 121.300 -0.080 0.000 2.388 56 W HA -0.075 4.585 4.660 0.000 0.000 0.294 56 W C 2.248 178.727 176.519 -0.067 0.000 1.212 56 W CA 1.430 58.797 57.345 0.037 0.000 1.271 56 W CB -0.560 28.947 29.460 0.079 0.000 1.126 56 W HN 0.344 nan 8.180 nan 0.000 0.535 57 R N 0.241 120.700 120.500 -0.067 0.000 2.148 57 R HA -0.128 4.212 4.340 0.000 0.000 0.227 57 R C 1.465 177.669 176.300 -0.159 0.000 1.103 57 R CA 1.445 57.331 56.100 -0.357 0.000 0.983 57 R CB -0.401 29.416 30.300 -0.806 0.000 0.874 57 R HN 0.042 nan 8.270 nan 0.000 0.451 58 N N -0.041 118.595 118.700 -0.106 0.000 2.398 58 N HA 0.005 4.745 4.740 0.000 0.000 0.188 58 N C -0.400 175.078 175.510 -0.055 0.000 1.122 58 N CA 0.329 53.335 53.050 -0.073 0.000 0.866 58 N CB 0.605 39.036 38.487 -0.095 0.000 0.970 58 N HN -0.060 nan 8.380 nan 0.000 0.462 59 S N 2.258 117.949 115.700 -0.016 0.000 2.670 59 S HA 0.084 4.554 4.470 0.000 0.000 0.328 59 S C 1.153 175.720 174.600 -0.055 0.000 1.179 59 S CA -0.406 57.771 58.200 -0.038 0.000 1.194 59 S CB -0.084 63.152 63.200 0.059 0.000 1.359 59 S HN 0.226 nan 8.310 nan 0.000 0.555 60 N N 3.273 121.917 118.700 -0.093 0.000 2.334 60 N HA -0.131 4.609 4.740 0.000 0.000 0.187 60 N C 1.262 176.685 175.510 -0.146 0.000 1.016 60 N CA 1.049 54.054 53.050 -0.074 0.000 0.879 60 N CB 0.002 38.449 38.487 -0.067 0.000 0.965 60 N HN 0.560 nan 8.380 nan 0.000 0.438 61 R N -0.654 119.704 120.500 -0.237 0.000 2.317 61 R HA 0.162 4.502 4.340 0.000 0.000 0.208 61 R C 0.164 176.405 176.300 -0.099 0.000 0.914 61 R CA -0.133 55.804 56.100 -0.272 0.000 1.060 61 R CB 0.168 30.029 30.300 -0.732 0.000 1.015 61 R HN 0.063 nan 8.270 nan 0.000 0.498 62 C N 0.888 120.137 119.300 -0.084 0.000 2.285 62 C HA 0.299 4.759 4.460 0.000 0.000 0.335 62 C C 1.628 176.558 174.990 -0.100 0.000 1.267 62 C CA -0.850 58.156 59.018 -0.019 0.000 1.762 62 C CB -0.372 27.428 27.740 0.101 0.000 2.365 62 C HN 0.446 nan 8.230 nan 0.000 0.527 63 I N 4.662 125.149 120.570 -0.138 0.000 3.059 63 I HA 0.234 4.405 4.170 0.000 0.000 0.270 63 I C 1.979 178.117 176.117 0.034 0.000 1.238 63 I CA 1.311 62.438 61.300 -0.288 0.000 1.478 63 I CB 0.065 37.924 38.000 -0.235 0.000 1.097 63 I HN 0.880 nan 8.210 nan 0.000 0.455 64 G N -0.201 108.683 108.800 0.141 0.000 3.383 64 G HA2 0.023 3.983 3.960 0.000 0.000 0.251 64 G HA3 0.023 3.983 3.960 0.000 0.000 0.251 64 G C 1.326 176.397 174.900 0.286 0.000 1.203 64 G CA -0.350 44.929 45.100 0.298 0.000 0.852 64 G HN 0.229 nan 8.290 nan 0.000 0.531 65 R N -0.449 120.012 120.500 -0.064 0.000 2.341 65 R HA -0.008 4.332 4.340 0.000 0.000 0.213 65 R C 2.167 177.978 176.300 -0.814 0.000 1.082 65 R CA 0.172 55.842 56.100 -0.717 0.000 1.017 65 R CB -0.114 29.450 30.300 -1.227 0.000 0.860 65 R HN 0.407 nan 8.270 nan 0.000 0.473 66 L N -0.004 120.952 121.223 -0.445 0.000 2.187 66 L HA -0.129 4.211 4.340 0.000 0.000 0.213 66 L C 1.045 177.613 176.870 -0.504 0.000 1.100 66 L CA 1.753 56.395 54.840 -0.330 0.000 0.765 66 L CB -0.142 41.623 42.059 -0.490 0.000 0.904 66 L HN 0.024 nan 8.230 nan 0.000 0.437 67 F N -1.095 118.714 119.950 -0.235 0.000 2.765 67 F HA 0.023 4.550 4.527 0.000 0.000 0.302 67 F C 1.808 177.097 175.800 -0.852 0.000 1.111 67 F CA -0.029 57.777 58.000 -0.323 0.000 1.359 67 F CB -0.723 38.300 39.000 0.038 0.000 1.097 67 F HN 0.308 nan 8.300 nan 0.000 0.577 68 W N 1.248 121.756 121.300 -1.320 0.000 2.308 68 W HA -0.306 4.354 4.660 0.000 0.000 0.301 68 W C 1.539 177.787 176.519 -0.451 0.000 1.220 68 W CA 1.634 58.136 57.345 -1.405 0.000 1.240 68 W CB -1.255 27.578 29.460 -1.046 0.000 1.142 68 W HN 0.162 nan 8.180 nan 0.000 0.521 69 D N 1.637 121.010 120.400 -1.711 0.000 2.182 69 D HA -0.199 4.441 4.640 0.000 0.000 0.201 69 D C 2.070 178.022 176.300 -0.580 0.000 0.986 69 D CA 2.649 55.767 54.000 -1.472 0.000 0.847 69 D CB -0.450 39.577 40.800 -1.287 0.000 0.942 69 D HN 0.247 nan 8.370 nan 0.000 0.467 70 S N -0.458 115.046 115.700 -0.326 0.000 2.671 70 S HA 0.082 4.552 4.470 0.000 0.000 0.220 70 S C 0.649 175.256 174.600 0.012 0.000 0.951 70 S CA -0.725 57.422 58.200 -0.088 0.000 0.932 70 S CB -0.376 62.856 63.200 0.052 0.000 0.777 70 S HN 0.186 nan 8.310 nan 0.000 0.508 71 L N 3.346 124.621 121.223 0.086 0.000 2.462 71 L HA 0.306 4.646 4.340 0.000 0.000 0.272 71 L C -0.536 176.287 176.870 -0.079 0.000 1.166 71 L CA 0.225 55.146 54.840 0.136 0.000 0.880 71 L CB 0.051 42.302 42.059 0.321 0.000 1.142 71 L HN 0.169 nan 8.230 nan 0.000 0.473 72 N N 4.991 123.525 118.700 -0.278 0.000 2.437 72 N HA 0.182 4.922 4.740 0.000 0.000 0.243 72 N C -1.018 174.354 175.510 -0.229 0.000 1.041 72 N CA -0.251 52.538 53.050 -0.435 0.000 0.940 72 N CB 1.318 39.064 38.487 -1.234 0.000 1.133 72 N HN 0.381 nan 8.380 nan 0.000 0.506 73 V N 4.130 123.991 119.914 -0.089 0.000 2.407 73 V HA 0.405 4.525 4.120 0.000 0.000 0.278 73 V C 0.635 176.732 176.094 0.005 0.000 1.037 73 V CA -0.557 61.727 62.300 -0.027 0.000 0.900 73 V CB 1.169 32.983 31.823 -0.014 0.000 0.983 73 V HN 0.442 nan 8.190 nan 0.000 0.459 74 I N 3.848 124.421 120.570 0.006 0.000 2.362 74 I HA 0.331 4.501 4.170 0.000 0.000 0.289 74 I C -0.458 175.630 176.117 -0.049 0.000 0.994 74 I CA -0.430 60.879 61.300 0.016 0.000 1.158 74 I CB 1.751 39.774 38.000 0.038 0.000 1.315 74 I HN 0.541 nan 8.210 nan 0.000 0.451 75 D N 6.312 126.693 120.400 -0.032 0.000 2.313 75 D HA 0.414 5.054 4.640 0.000 0.000 0.239 75 D C 0.044 176.309 176.300 -0.058 0.000 1.142 75 D CA -0.127 53.843 54.000 -0.050 0.000 0.847 75 D CB 1.639 42.433 40.800 -0.010 0.000 1.082 75 D HN 0.641 nan 8.370 nan 0.000 0.480 76 A N 4.618 127.370 122.820 -0.114 0.000 2.643 76 A HA 0.174 4.494 4.320 0.000 0.000 0.295 76 A C 1.424 179.024 177.584 0.028 0.000 1.065 76 A CA -0.424 51.557 52.037 -0.093 0.000 0.986 76 A CB 0.074 18.887 19.000 -0.313 0.000 1.212 76 A HN 0.573 nan 8.150 nan 0.000 0.516 77 R N 0.395 120.928 120.500 0.054 0.000 2.285 77 R HA -0.102 4.238 4.340 0.000 0.000 0.213 77 R C 0.818 177.189 176.300 0.119 0.000 1.068 77 R CA 1.527 57.700 56.100 0.123 0.000 1.004 77 R CB -0.072 30.304 30.300 0.127 0.000 0.873 77 R HN 0.763 nan 8.270 nan 0.000 0.467 78 D N -0.899 119.559 120.400 0.097 0.000 2.346 78 D HA -0.027 4.613 4.640 0.000 0.000 0.206 78 D C 0.230 176.592 176.300 0.103 0.000 1.001 78 D CA -0.057 53.993 54.000 0.085 0.000 0.871 78 D CB 0.156 40.992 40.800 0.060 0.000 0.943 78 D HN -0.192 nan 8.370 nan 0.000 0.518 79 V N 1.569 121.575 119.914 0.152 0.000 2.485 79 V HA 0.166 4.286 4.120 0.000 0.000 0.287 79 V C 1.273 177.461 176.094 0.156 0.000 1.022 79 V CA 1.193 63.606 62.300 0.189 0.000 1.067 79 V CB 0.734 32.762 31.823 0.342 0.000 0.967 79 V HN 0.551 nan 8.190 nan 0.000 0.479 80 T N -0.453 114.163 114.554 0.102 0.000 3.080 80 T HA 0.181 4.531 4.350 0.000 0.000 0.280 80 T C 0.046 174.772 174.700 0.042 0.000 0.926 80 T CA 0.097 62.233 62.100 0.059 0.000 0.883 80 T CB 0.005 68.901 68.868 0.047 0.000 1.194 80 T HN 0.717 nan 8.240 nan 0.000 0.541 81 D N 0.228 120.665 120.400 0.062 0.000 2.228 81 D HA 0.379 5.019 4.640 0.000 0.000 0.247 81 D C 1.105 177.452 176.300 0.078 0.000 0.995 81 D CA -0.885 53.147 54.000 0.053 0.000 0.903 81 D CB 1.675 42.502 40.800 0.044 0.000 1.205 81 D HN 0.021 nan 8.370 nan 0.000 0.459 82 E N 1.316 121.560 120.200 0.072 0.000 2.031 82 E HA -0.280 4.071 4.350 0.000 0.000 0.193 82 E C 2.002 178.631 176.600 0.049 0.000 0.994 82 E CA 1.304 57.762 56.400 0.097 0.000 0.800 82 E CB -0.293 29.478 29.700 0.118 0.000 0.752 82 E HN 0.631 nan 8.360 nan 0.000 0.447 83 A N 0.417 123.245 122.820 0.015 0.000 1.948 83 A HA -0.193 4.127 4.320 0.000 0.000 0.220 83 A C 2.341 179.899 177.584 -0.043 0.000 1.177 83 A CA 2.044 54.061 52.037 -0.034 0.000 0.636 83 A CB -0.513 18.477 19.000 -0.015 0.000 0.815 83 A HN 0.277 nan 8.150 nan 0.000 0.449 84 S N -1.643 114.065 115.700 0.012 0.000 2.414 84 S HA -0.015 4.455 4.470 0.000 0.000 0.227 84 S C 1.577 176.208 174.600 0.053 0.000 1.022 84 S CA 0.955 59.169 58.200 0.023 0.000 0.958 84 S CB -0.455 62.778 63.200 0.055 0.000 0.797 84 S HN 0.660 nan 8.310 nan 0.000 0.493 85 F N 2.520 122.431 119.950 -0.065 0.000 2.075 85 F HA -0.082 4.445 4.527 0.000 0.000 0.297 85 F C 1.786 177.491 175.800 -0.159 0.000 1.113 85 F CA 1.303 59.252 58.000 -0.084 0.000 1.218 85 F CB -0.235 38.648 39.000 -0.195 0.000 0.984 85 F HN 0.071 nan 8.300 nan 0.000 0.472 86 L N -0.522 120.403 121.223 -0.497 0.000 2.017 86 L HA -0.236 4.104 4.340 0.000 0.000 0.208 86 L C 2.782 179.399 176.870 -0.423 0.000 1.073 86 L CA 1.518 55.939 54.840 -0.699 0.000 0.745 86 L CB -1.153 40.444 42.059 -0.770 0.000 0.894 86 L HN 0.233 nan 8.230 nan 0.000 0.432 87 S N -0.060 115.491 115.700 -0.247 0.000 2.374 87 S HA -0.220 4.250 4.470 0.000 0.000 0.227 87 S C 2.255 176.813 174.600 -0.070 0.000 1.037 87 S CA 1.850 59.975 58.200 -0.126 0.000 1.024 87 S CB -0.251 62.895 63.200 -0.090 0.000 0.861 87 S HN 0.629 nan 8.310 nan 0.000 0.456 88 S N 1.127 116.786 115.700 -0.068 0.000 2.419 88 S HA -0.022 4.448 4.470 0.000 0.000 0.233 88 S C 1.805 176.442 174.600 0.062 0.000 1.016 88 S CA 0.939 59.167 58.200 0.046 0.000 0.974 88 S CB -0.548 62.730 63.200 0.130 0.000 0.786 88 S HN 0.489 nan 8.310 nan 0.000 0.492 89 I N 3.226 123.718 120.570 -0.130 0.000 2.193 89 I HA -0.106 4.065 4.170 0.000 0.000 0.240 89 I C 3.032 179.113 176.117 -0.061 0.000 1.084 89 I CA 1.940 63.160 61.300 -0.133 0.000 1.365 89 I CB -2.195 35.617 38.000 -0.313 0.000 1.064 89 I HN 0.570 nan 8.210 nan 0.000 0.410 90 T N -1.069 113.464 114.554 -0.035 0.000 2.833 90 T HA -0.269 4.081 4.350 0.000 0.000 0.269 90 T C 1.978 176.689 174.700 0.019 0.000 1.054 90 T CA 1.197 63.297 62.100 0.001 0.000 1.135 90 T CB -0.968 67.936 68.868 0.060 0.000 0.869 90 T HN 0.289 nan 8.240 nan 0.000 0.466 91 Y N 1.598 121.850 120.300 -0.080 0.000 2.145 91 Y HA -0.103 4.447 4.550 0.000 0.000 0.286 91 Y C 2.511 178.335 175.900 -0.127 0.000 1.145 91 Y CA 1.444 59.488 58.100 -0.094 0.000 1.148 91 Y CB -0.949 37.461 38.460 -0.084 0.000 0.981 91 Y HN 0.532 nan 8.280 nan 0.000 0.507 92 H N -0.577 118.337 119.070 -0.259 0.000 2.293 92 H HA -0.170 4.387 4.556 0.000 0.000 0.300 92 H C 2.215 177.291 175.328 -0.420 0.000 1.082 92 H CA 2.188 57.993 56.048 -0.405 0.000 1.308 92 H CB -0.277 29.376 29.762 -0.183 0.000 1.375 92 H HN 0.370 nan 8.280 nan 0.000 0.495 93 I N 0.247 120.749 120.570 -0.113 0.000 2.208 93 I HA -0.283 3.887 4.170 0.000 0.000 0.245 93 I C 2.376 178.381 176.117 -0.186 0.000 1.097 93 I CA 1.544 62.727 61.300 -0.195 0.000 1.363 93 I CB -0.418 37.406 38.000 -0.294 0.000 1.051 93 I HN 0.394 nan 8.210 nan 0.000 0.413 94 T N 0.104 114.539 114.554 -0.198 0.000 2.643 94 T HA -0.190 4.160 4.350 0.000 0.000 0.264 94 T C 1.923 176.468 174.700 -0.259 0.000 1.045 94 T CA 1.185 63.176 62.100 -0.181 0.000 1.155 94 T CB -0.208 68.585 68.868 -0.125 0.000 0.863 94 T HN 0.277 nan 8.240 nan 0.000 0.420 95 Q N 0.846 120.349 119.800 -0.496 0.000 2.096 95 Q HA -0.012 4.328 4.340 0.000 0.000 0.204 95 Q C 2.662 178.387 176.000 -0.459 0.000 0.982 95 Q CA 1.661 57.075 55.803 -0.649 0.000 0.850 95 Q CB -0.915 27.008 28.738 -1.359 0.000 0.901 95 Q HN 0.576 nan 8.270 nan 0.000 0.422 96 A N 0.523 123.090 122.820 -0.421 0.000 1.858 96 A HA -0.174 4.146 4.320 0.000 0.000 0.216 96 A C 2.407 180.010 177.584 0.031 0.000 1.190 96 A CA 2.163 54.182 52.037 -0.031 0.000 0.617 96 A CB -1.043 18.004 19.000 0.078 0.000 0.827 96 A HN 0.405 nan 8.150 nan 0.000 0.443 97 T N -0.299 114.235 114.554 -0.033 0.000 2.652 97 T HA -0.172 4.178 4.350 0.000 0.000 0.267 97 T C 1.147 175.847 174.700 0.001 0.000 1.039 97 T CA 1.696 63.791 62.100 -0.008 0.000 1.153 97 T CB -0.492 68.351 68.868 -0.043 0.000 0.863 97 T HN 0.711 nan 8.240 nan 0.000 0.428 98 N N 1.150 119.833 118.700 -0.028 0.000 2.727 98 N HA -0.234 4.506 4.740 0.000 0.000 0.249 98 N C -0.153 175.350 175.510 -0.012 0.000 1.048 98 N CA 1.100 54.142 53.050 -0.014 0.000 0.714 98 N CB -1.698 36.804 38.487 0.025 0.000 0.959 98 N HN 0.686 nan 8.380 nan 0.000 0.544 99 E N -3.368 116.819 120.200 -0.021 0.000 3.170 99 E HA -0.276 4.074 4.350 0.000 0.000 0.284 99 E C 1.082 177.667 176.600 -0.025 0.000 0.967 99 E CA 0.985 57.371 56.400 -0.023 0.000 0.919 99 E CB -1.551 28.138 29.700 -0.019 0.000 1.469 99 E HN 0.999 nan 8.360 nan 0.000 0.444 100 G N -0.101 108.688 108.800 -0.018 0.000 2.428 100 G HA2 -0.225 3.735 3.960 0.000 0.000 0.199 100 G HA3 -0.225 3.735 3.960 0.000 0.000 0.199 100 G C 0.093 174.977 174.900 -0.026 0.000 1.005 100 G CA -0.086 45.000 45.100 -0.023 0.000 0.671 100 G HN 0.017 nan 8.290 nan 0.000 0.485 101 K N 1.970 122.354 120.400 -0.028 0.000 2.307 101 K HA 0.458 4.778 4.320 0.000 0.000 0.240 101 K C 0.396 176.996 176.600 -0.000 0.000 1.214 101 K CA -0.388 55.870 56.287 -0.048 0.000 1.149 101 K CB 0.372 32.850 32.500 -0.038 0.000 1.668 101 K HN 0.305 nan 8.250 nan 0.000 0.314 102 L N 1.655 122.895 121.223 0.028 0.000 2.543 102 L HA -0.094 4.246 4.340 0.000 0.000 0.285 102 L C 0.598 177.620 176.870 0.252 0.000 1.236 102 L CA 1.279 56.215 54.840 0.160 0.000 0.871 102 L CB -0.049 42.170 42.059 0.267 0.000 1.121 102 L HN 0.274 nan 8.230 nan 0.000 0.501 103 K N 4.732 125.305 120.400 0.288 0.000 2.427 103 K HA 0.462 4.782 4.320 0.000 0.000 0.252 103 K C -2.522 174.229 176.600 0.251 0.000 0.931 103 K CA -1.720 54.739 56.287 0.287 0.000 0.793 103 K CB 2.083 34.740 32.500 0.261 0.000 1.211 103 K HN 0.317 nan 8.250 nan 0.000 0.426 104 P HA 0.091 nan 4.420 nan 0.000 0.276 104 P C -1.396 175.815 177.300 -0.150 0.000 1.253 104 P CA 0.130 63.193 63.100 -0.061 0.000 0.766 104 P CB 0.314 31.956 31.700 -0.096 0.000 0.845 105 Y N 2.520 122.763 120.300 -0.094 0.000 2.581 105 Y HA 0.643 5.193 4.550 0.000 0.000 0.345 105 Y C 0.161 175.974 175.900 -0.145 0.000 1.036 105 Y CA -0.934 57.042 58.100 -0.208 0.000 1.042 105 Y CB 2.594 40.759 38.460 -0.492 0.000 1.289 105 Y HN 0.245 nan 8.280 nan 0.000 0.471 106 I N 1.221 121.795 120.570 0.007 0.000 2.644 106 I HA 0.381 4.551 4.170 0.000 0.000 0.291 106 I C -1.472 174.671 176.117 0.044 0.000 1.180 106 I CA -0.204 61.179 61.300 0.139 0.000 1.040 106 I CB 1.741 39.840 38.000 0.165 0.000 1.255 106 I HN 0.590 nan 8.210 nan 0.000 0.422 107 T N 8.058 122.688 114.554 0.128 0.000 2.756 107 T HA 0.537 4.887 4.350 0.000 0.000 0.290 107 T C -0.142 174.480 174.700 -0.130 0.000 0.985 107 T CA -0.236 61.834 62.100 -0.049 0.000 0.955 107 T CB 0.616 69.463 68.868 -0.036 0.000 0.930 107 T HN 0.290 nan 8.240 nan 0.000 0.451 108 I N 4.275 124.727 120.570 -0.195 0.000 2.304 108 I HA 0.346 4.516 4.170 0.000 0.000 0.291 108 I C -0.306 175.693 176.117 -0.195 0.000 1.018 108 I CA -0.790 60.422 61.300 -0.146 0.000 1.260 108 I CB 0.464 38.314 38.000 -0.250 0.000 1.390 108 I HN 0.554 nan 8.210 nan 0.000 0.475 109 Y N 4.006 124.399 120.300 0.154 0.000 2.436 109 Y HA 0.527 5.077 4.550 0.000 0.000 0.336 109 Y C 1.007 177.023 175.900 0.194 0.000 1.318 109 Y CA -0.606 57.596 58.100 0.169 0.000 1.493 109 Y CB 0.587 39.159 38.460 0.186 0.000 1.547 109 Y HN 0.572 nan 8.280 nan 0.000 0.549 110 A N 2.321 125.340 122.820 0.333 0.000 2.511 110 A HA 0.125 4.445 4.320 0.000 0.000 0.242 110 A C -1.587 176.122 177.584 0.209 0.000 1.069 110 A CA -0.959 51.218 52.037 0.233 0.000 0.763 110 A CB -0.481 18.610 19.000 0.151 0.000 1.001 110 A HN 0.615 nan 8.150 nan 0.000 0.498 111 P HA 0.019 nan 4.420 nan 0.000 0.229 111 P C 0.056 177.334 177.300 -0.037 0.000 1.160 111 P CA 1.084 64.172 63.100 -0.019 0.000 0.777 111 P CB 0.222 31.735 31.700 -0.313 0.000 0.814 112 K N 0.418 120.815 120.400 -0.005 0.000 2.535 112 K HA 0.275 4.595 4.320 0.000 0.000 0.250 112 K C -0.697 175.906 176.600 0.005 0.000 0.948 112 K CA -0.395 55.883 56.287 -0.014 0.000 0.796 112 K CB 0.590 33.073 32.500 -0.028 0.000 1.216 112 K HN -0.231 nan 8.250 nan 0.000 0.432 113 D N 1.782 122.179 120.400 -0.004 0.000 2.723 113 D HA -0.161 4.479 4.640 0.000 0.000 0.236 113 D C -0.039 176.260 176.300 -0.002 0.000 1.138 113 D CA 1.662 55.659 54.000 -0.005 0.000 0.676 113 D CB -0.817 39.983 40.800 0.000 0.000 1.069 113 D HN 0.670 nan 8.370 nan 0.000 0.430 114 G N -0.526 108.271 108.800 -0.005 0.000 2.820 114 G HA2 0.682 4.642 3.960 0.000 0.000 0.291 114 G HA3 0.682 4.642 3.960 0.000 0.000 0.291 114 G C -2.721 172.106 174.900 -0.121 0.000 1.323 114 G CA -1.046 44.048 45.100 -0.010 0.000 1.055 114 G HN -0.117 nan 8.290 nan 0.000 0.520 115 P HA 0.177 nan 4.420 nan 0.000 0.267 115 P C -0.503 176.549 177.300 -0.414 0.000 1.200 115 P CA -0.052 62.692 63.100 -0.593 0.000 0.772 115 P CB 0.684 31.570 31.700 -1.358 0.000 0.855 116 K N 3.341 123.534 120.400 -0.344 0.000 2.270 116 K HA 0.514 4.834 4.320 0.000 0.000 0.255 116 K C -0.895 175.570 176.600 -0.225 0.000 0.936 116 K CA -0.660 55.463 56.287 -0.273 0.000 0.809 116 K CB 0.931 33.278 32.500 -0.255 0.000 1.131 116 K HN 0.430 nan 8.250 nan 0.000 0.427 117 I N 4.246 124.667 120.570 -0.248 0.000 2.509 117 I HA 0.281 4.451 4.170 0.000 0.000 0.293 117 I C 0.179 176.149 176.117 -0.246 0.000 1.020 117 I CA -0.567 60.704 61.300 -0.049 0.000 1.088 117 I CB 1.377 39.431 38.000 0.090 0.000 1.267 117 I HN 0.563 nan 8.210 nan 0.000 0.430 118 F N 1.903 121.887 119.950 0.058 0.000 2.717 118 F HA 0.179 4.706 4.527 0.000 0.000 0.295 118 F C 0.990 176.796 175.800 0.010 0.000 1.117 118 F CA -0.499 57.515 58.000 0.023 0.000 1.361 118 F CB -0.259 38.741 39.000 0.000 0.000 1.112 118 F HN 0.383 nan 8.300 nan 0.000 0.594 119 N N 0.906 119.708 118.700 0.169 0.000 2.381 119 N HA -0.017 4.723 4.740 0.000 0.000 0.241 119 N C 0.900 176.431 175.510 0.034 0.000 1.279 119 N CA 0.122 53.214 53.050 0.070 0.000 0.896 119 N CB 0.298 38.808 38.487 0.038 0.000 1.118 119 N HN -0.036 nan 8.380 nan 0.000 0.438 120 N N 0.332 119.038 118.700 0.011 0.000 2.336 120 N HA -0.017 4.723 4.740 0.000 0.000 0.177 120 N C -0.398 175.089 175.510 -0.039 0.000 1.018 120 N CA 0.957 54.013 53.050 0.009 0.000 0.878 120 N CB 0.240 38.747 38.487 0.034 0.000 0.997 120 N HN 0.596 nan 8.380 nan 0.000 0.433 121 Q N -0.122 119.638 119.800 -0.067 0.000 2.389 121 Q HA 0.263 4.604 4.340 0.000 0.000 0.277 121 Q C 0.175 176.081 176.000 -0.158 0.000 1.082 121 Q CA -0.660 55.060 55.803 -0.138 0.000 0.810 121 Q CB 2.402 31.070 28.738 -0.118 0.000 1.374 121 Q HN -0.128 nan 8.270 nan 0.000 0.422 122 L N 1.142 122.251 121.223 -0.191 0.000 2.129 122 L HA -0.061 4.279 4.340 0.000 0.000 0.212 122 L C 0.521 177.295 176.870 -0.159 0.000 1.087 122 L CA 1.837 56.596 54.840 -0.135 0.000 0.757 122 L CB -0.071 41.839 42.059 -0.248 0.000 0.896 122 L HN 0.521 nan 8.230 nan 0.000 0.434 123 I N -0.079 120.255 120.570 -0.393 0.000 2.410 123 I HA 0.376 4.546 4.170 0.000 0.000 0.286 123 I C -0.253 175.268 176.117 -0.994 0.000 1.009 123 I CA -0.611 60.298 61.300 -0.651 0.000 1.111 123 I CB 1.277 38.750 38.000 -0.878 0.000 1.262 123 I HN -0.065 nan 8.210 nan 0.000 0.443 124 R N 4.536 124.610 120.500 -0.711 0.000 2.680 124 R HA 0.450 4.790 4.340 0.000 0.000 0.269 124 R C -1.552 174.526 176.300 -0.370 0.000 1.026 124 R CA -1.031 54.757 56.100 -0.520 0.000 0.889 124 R CB 2.108 32.301 30.300 -0.179 0.000 1.241 124 R HN 0.440 nan 8.270 nan 0.000 0.463 125 Y N 0.294 120.580 120.300 -0.023 0.000 2.299 125 Y HA 0.433 4.983 4.550 0.000 0.000 0.326 125 Y C 1.156 177.038 175.900 -0.029 0.000 1.164 125 Y CA -0.642 57.483 58.100 0.042 0.000 1.234 125 Y CB 1.347 39.934 38.460 0.211 0.000 1.219 125 Y HN 0.648 nan 8.280 nan 0.000 0.497 126 A N 1.850 124.727 122.820 0.095 0.000 2.466 126 A HA 0.461 4.781 4.320 0.000 0.000 0.238 126 A C 0.495 177.842 177.584 -0.396 0.000 1.074 126 A CA 0.308 52.224 52.037 -0.202 0.000 0.774 126 A CB -0.261 18.622 19.000 -0.195 0.000 1.015 126 A HN 0.901 nan 8.150 nan 0.000 0.498 127 G N 0.562 109.070 108.800 -0.486 0.000 2.574 127 G HA2 0.563 4.523 3.960 0.000 0.000 0.306 127 G HA3 0.563 4.523 3.960 0.000 0.000 0.306 127 G C -0.777 173.859 174.900 -0.440 0.000 1.334 127 G CA -0.282 44.582 45.100 -0.393 0.000 0.954 127 G HN 0.589 nan 8.290 nan 0.000 0.500 128 Y N 0.402 120.699 120.300 -0.005 0.000 2.654 128 Y HA 0.340 4.890 4.550 0.000 0.000 0.328 128 Y C 1.062 176.951 175.900 -0.020 0.000 1.174 128 Y CA -1.043 57.056 58.100 -0.002 0.000 1.293 128 Y CB 1.567 40.024 38.460 -0.004 0.000 1.464 128 Y HN 0.362 nan 8.280 nan 0.000 0.559 129 D N -0.596 119.915 120.400 0.185 0.000 2.277 129 D HA -0.061 4.580 4.640 0.000 0.000 0.208 129 D C 0.492 176.825 176.300 0.055 0.000 0.962 129 D CA 1.144 55.194 54.000 0.082 0.000 0.865 129 D CB 0.062 40.897 40.800 0.058 0.000 0.939 129 D HN 0.455 nan 8.370 nan 0.000 0.510 130 N N -0.495 118.246 118.700 0.069 0.000 2.159 130 N HA 0.108 4.848 4.740 0.000 0.000 0.217 130 N C 0.221 175.748 175.510 0.030 0.000 1.223 130 N CA 0.084 53.151 53.050 0.030 0.000 0.896 130 N CB 1.404 39.893 38.487 0.004 0.000 1.064 130 N HN 0.264 nan 8.380 nan 0.000 0.518 131 C N -3.252 116.090 119.300 0.071 0.000 3.233 131 C HA 0.811 5.271 4.460 0.000 0.000 0.358 131 C C 0.526 175.526 174.990 0.017 0.000 1.461 131 C CA -0.122 58.916 59.018 0.034 0.000 1.180 131 C CB 1.014 28.784 27.740 0.049 0.000 1.604 131 C HN 0.465 nan 8.230 nan 0.000 0.437 132 G N 0.592 109.324 108.800 -0.112 0.000 2.725 132 G HA2 0.158 4.118 3.960 0.000 0.000 0.220 132 G HA3 0.158 4.118 3.960 0.000 0.000 0.220 132 G C -1.030 173.546 174.900 -0.541 0.000 1.357 132 G CA 0.344 45.305 45.100 -0.232 0.000 0.866 132 G HN 1.484 nan 8.290 nan 0.000 0.548 133 D N 0.994 121.175 120.400 -0.366 0.000 2.365 133 D HA 0.454 5.094 4.640 0.000 0.000 0.237 133 D C -0.754 175.445 176.300 -0.168 0.000 1.190 133 D CA -1.848 51.954 54.000 -0.330 0.000 0.867 133 D CB 1.132 42.020 40.800 0.147 0.000 1.050 133 D HN 0.006 nan 8.370 nan 0.000 0.491 134 P HA -0.177 nan 4.420 nan 0.000 0.218 134 P C 0.895 178.197 177.300 0.002 0.000 1.146 134 P CA 1.224 64.288 63.100 -0.061 0.000 0.820 134 P CB 0.270 31.956 31.700 -0.025 0.000 0.778 135 A N -0.499 122.346 122.820 0.042 0.000 2.067 135 A HA -0.129 4.191 4.320 0.000 0.000 0.219 135 A C 1.678 179.293 177.584 0.052 0.000 1.158 135 A CA 1.322 53.408 52.037 0.083 0.000 0.661 135 A CB -0.583 18.504 19.000 0.145 0.000 0.801 135 A HN 0.063 nan 8.150 nan 0.000 0.452 136 E N -0.254 119.958 120.200 0.019 0.000 2.437 136 E HA 0.114 4.464 4.350 0.000 0.000 0.195 136 E C 0.947 177.514 176.600 -0.056 0.000 1.029 136 E CA -0.050 56.342 56.400 -0.014 0.000 0.948 136 E CB 0.147 29.834 29.700 -0.022 0.000 1.082 136 E HN 0.591 nan 8.360 nan 0.000 0.456 137 K N 0.898 121.274 120.400 -0.040 0.000 1.991 137 K HA -0.195 4.125 4.320 0.000 0.000 0.212 137 K C 1.976 178.566 176.600 -0.016 0.000 1.049 137 K CA 1.456 57.722 56.287 -0.035 0.000 0.932 137 K CB 0.064 32.559 32.500 -0.010 0.000 0.717 137 K HN 0.129 nan 8.250 nan 0.000 0.441 138 E N 0.741 120.938 120.200 -0.005 0.000 2.070 138 E HA -0.207 4.143 4.350 0.000 0.000 0.197 138 E C 1.872 178.465 176.600 -0.011 0.000 1.004 138 E CA 1.501 57.901 56.400 0.000 0.000 0.805 138 E CB 0.114 29.819 29.700 0.010 0.000 0.744 138 E HN 0.045 nan 8.360 nan 0.000 0.451 139 V N 0.527 120.428 119.914 -0.021 0.000 2.515 139 V HA -0.195 3.925 4.120 0.000 0.000 0.250 139 V C 2.289 178.332 176.094 -0.085 0.000 1.058 139 V CA 2.030 64.303 62.300 -0.044 0.000 1.064 139 V CB -0.527 31.269 31.823 -0.046 0.000 0.675 139 V HN 0.366 nan 8.190 nan 0.000 0.461 140 T N -0.358 114.147 114.554 -0.081 0.000 2.904 140 T HA -0.107 4.243 4.350 0.000 0.000 0.267 140 T C 2.056 176.783 174.700 0.045 0.000 1.059 140 T CA 1.035 63.098 62.100 -0.062 0.000 1.137 140 T CB -0.168 68.645 68.868 -0.091 0.000 0.879 140 T HN 0.439 nan 8.240 nan 0.000 0.467 141 R N 0.461 120.983 120.500 0.036 0.000 2.073 141 R HA -0.013 4.327 4.340 0.000 0.000 0.234 141 R C 2.355 178.691 176.300 0.061 0.000 1.134 141 R CA 1.009 57.150 56.100 0.067 0.000 0.952 141 R CB -0.668 29.659 30.300 0.045 0.000 0.850 141 R HN 0.217 nan 8.270 nan 0.000 0.433 142 L N 1.016 122.235 121.223 -0.007 0.000 2.046 142 L HA -0.114 4.226 4.340 0.000 0.000 0.208 142 L C 2.267 179.117 176.870 -0.034 0.000 1.077 142 L CA 1.935 56.738 54.840 -0.062 0.000 0.747 142 L CB -0.762 41.218 42.059 -0.133 0.000 0.896 142 L HN 0.151 nan 8.230 nan 0.000 0.432 143 A N -0.544 122.242 122.820 -0.057 0.000 1.877 143 A HA -0.271 4.049 4.320 0.000 0.000 0.216 143 A C 2.157 179.789 177.584 0.081 0.000 1.186 143 A CA 2.182 54.163 52.037 -0.094 0.000 0.620 143 A CB -1.005 17.804 19.000 -0.319 0.000 0.822 143 A HN 0.686 nan 8.150 nan 0.000 0.443 144 N N -1.635 117.184 118.700 0.198 0.000 2.120 144 N HA -0.201 4.539 4.740 0.000 0.000 0.188 144 N C 1.919 177.489 175.510 0.100 0.000 1.024 144 N CA 1.007 54.155 53.050 0.165 0.000 0.852 144 N CB -0.274 38.313 38.487 0.167 0.000 1.003 144 N HN 0.643 nan 8.380 nan 0.000 0.424 145 H N 1.457 120.535 119.070 0.013 0.000 2.387 145 H HA -0.020 4.537 4.556 0.000 0.000 0.299 145 H C 1.616 176.948 175.328 0.007 0.000 1.090 145 H CA 1.073 57.121 56.048 -0.000 0.000 1.332 145 H CB -0.093 29.659 29.762 -0.016 0.000 1.386 145 H HN 0.212 nan 8.280 nan 0.000 0.516 146 L N -0.391 120.974 121.223 0.237 0.000 2.610 146 L HA 0.072 4.412 4.340 0.000 0.000 0.232 146 L C 1.665 178.672 176.870 0.228 0.000 1.149 146 L CA 0.686 55.666 54.840 0.233 0.000 0.872 146 L CB 0.051 42.243 42.059 0.221 0.000 0.992 146 L HN 0.544 nan 8.230 nan 0.000 0.447 147 G N -1.071 107.783 108.800 0.091 0.000 2.176 147 G HA2 -0.304 3.656 3.960 0.000 0.000 0.232 147 G HA3 -0.304 3.656 3.960 0.000 0.000 0.232 147 G C -0.115 174.743 174.900 -0.070 0.000 0.986 147 G CA -0.225 44.924 45.100 0.081 0.000 0.643 147 G HN 0.359 nan 8.290 nan 0.000 0.522 148 W N 1.487 122.424 121.300 -0.604 0.000 2.218 148 W HA 0.699 5.359 4.660 0.000 0.000 0.326 148 W C 0.077 176.404 176.519 -0.321 0.000 1.276 148 W CA -0.398 56.453 57.345 -0.824 0.000 1.210 148 W CB 0.952 29.718 29.460 -1.157 0.000 1.143 148 W HN 0.127 nan 8.180 nan 0.000 0.563 149 K N 4.488 124.119 120.400 -1.282 0.000 2.601 149 K HA 0.528 4.848 4.320 0.000 0.000 0.249 149 K C -0.322 175.432 176.600 -1.409 0.000 0.966 149 K CA -0.465 55.146 56.287 -1.127 0.000 0.827 149 K CB 1.119 33.306 32.500 -0.522 0.000 1.178 149 K HN 0.597 nan 8.250 nan 0.000 0.437 150 G N 2.080 109.981 108.800 -1.498 0.000 2.488 150 G HA2 0.238 4.198 3.960 0.000 0.000 0.318 150 G HA3 0.238 4.198 3.960 0.000 0.000 0.318 150 G C -0.201 174.516 174.900 -0.306 0.000 1.188 150 G CA -0.744 43.923 45.100 -0.721 0.000 0.944 150 G HN 0.665 nan 8.290 nan 0.000 0.495 151 K N -0.121 120.215 120.400 -0.107 0.000 2.585 151 K HA 0.058 4.378 4.320 0.000 0.000 0.194 151 K C 1.569 178.113 176.600 -0.093 0.000 1.037 151 K CA 0.712 56.953 56.287 -0.078 0.000 0.964 151 K CB 0.021 32.519 32.500 -0.003 0.000 0.787 151 K HN 0.919 nan 8.250 nan 0.000 0.488 152 G N 2.341 111.077 108.800 -0.107 0.000 2.176 152 G HA2 -0.304 3.656 3.960 0.000 0.000 0.252 152 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 152 G C 0.294 175.153 174.900 -0.068 0.000 1.024 152 G CA 0.656 45.594 45.100 -0.270 0.000 0.755 152 G HN 0.463 nan 8.290 nan 0.000 0.507 153 T N -3.507 111.114 114.554 0.113 0.000 2.867 153 T HA 0.485 4.835 4.350 0.000 0.000 0.286 153 T C 1.289 176.051 174.700 0.103 0.000 1.022 153 T CA 0.049 62.205 62.100 0.093 0.000 0.933 153 T CB 0.966 69.893 68.868 0.098 0.000 1.280 153 T HN -0.061 nan 8.240 nan 0.000 0.566 154 N N -0.608 118.036 118.700 -0.095 0.000 2.457 154 N HA 0.087 4.827 4.740 0.000 0.000 0.180 154 N C -0.495 174.527 175.510 -0.814 0.000 1.050 154 N CA 0.660 53.464 53.050 -0.410 0.000 0.906 154 N CB -0.149 37.954 38.487 -0.641 0.000 0.968 154 N HN 0.590 nan 8.380 nan 0.000 0.445 155 F N 0.675 120.597 119.950 -0.047 0.000 2.564 155 F HA 0.268 4.796 4.527 0.000 0.000 0.329 155 F C -0.595 175.217 175.800 0.021 0.000 1.458 155 F CA -1.047 56.701 58.000 -0.420 0.000 1.117 155 F CB 0.574 39.084 39.000 -0.817 0.000 1.383 155 F HN -0.369 nan 8.300 nan 0.000 0.571 156 D N 1.821 122.431 120.400 0.349 0.000 2.339 156 D HA 0.180 4.820 4.640 0.000 0.000 0.241 156 D C 0.126 176.714 176.300 0.480 0.000 1.183 156 D CA 0.103 54.365 54.000 0.437 0.000 0.859 156 D CB 2.105 43.222 40.800 0.528 0.000 1.067 156 D HN -0.015 nan 8.370 nan 0.000 0.484 157 V N 4.326 124.492 119.914 0.420 0.000 2.450 157 V HA -0.011 4.109 4.120 0.000 0.000 0.281 157 V C 1.105 177.231 176.094 0.053 0.000 1.019 157 V CA -0.250 62.171 62.300 0.202 0.000 1.062 157 V CB -0.097 31.813 31.823 0.145 0.000 0.979 157 V HN 0.349 nan 8.190 nan 0.000 0.477 158 L N 8.419 129.547 121.223 -0.160 0.000 2.482 158 L HA 0.281 4.621 4.340 0.000 0.000 0.273 158 L C -1.723 174.840 176.870 -0.511 0.000 1.228 158 L CA -1.101 53.429 54.840 -0.516 0.000 0.827 158 L CB 0.496 42.286 42.059 -0.447 0.000 1.099 158 L HN 0.472 nan 8.230 nan 0.000 0.494 159 P HA 0.196 nan 4.420 nan 0.000 0.285 159 P C -1.000 176.084 177.300 -0.361 0.000 1.269 159 P CA -0.788 61.962 63.100 -0.583 0.000 0.844 159 P CB 1.720 33.124 31.700 -0.495 0.000 1.094 160 L N 2.537 123.563 121.223 -0.328 0.000 2.453 160 L HA 0.232 4.572 4.340 0.000 0.000 0.272 160 L C -0.341 176.680 176.870 0.253 0.000 1.182 160 L CA 0.395 55.265 54.840 0.050 0.000 0.858 160 L CB -0.451 41.726 42.059 0.197 0.000 1.120 160 L HN 0.214 nan 8.230 nan 0.000 0.474 161 I N 6.658 127.404 120.570 0.293 0.000 2.410 161 I HA 0.359 4.529 4.170 0.000 0.000 0.286 161 I C -0.974 175.448 176.117 0.508 0.000 1.009 161 I CA -0.618 60.845 61.300 0.271 0.000 1.111 161 I CB 0.932 38.981 38.000 0.083 0.000 1.262 161 I HN 0.683 nan 8.210 nan 0.000 0.443 162 Y N 3.613 124.101 120.300 0.312 0.000 2.669 162 Y HA 0.765 5.315 4.550 0.000 0.000 0.335 162 Y C -0.956 175.091 175.900 0.245 0.000 1.116 162 Y CA -1.152 57.142 58.100 0.322 0.000 1.081 162 Y CB 1.545 40.159 38.460 0.256 0.000 1.297 162 Y HN 0.499 nan 8.280 nan 0.000 0.484 163 Q N 2.285 122.202 119.800 0.196 0.000 2.296 163 Q HA 0.388 4.728 4.340 0.000 0.000 0.254 163 Q C -2.276 173.719 176.000 -0.008 0.000 0.936 163 Q CA -0.635 55.209 55.803 0.069 0.000 0.834 163 Q CB 1.741 30.606 28.738 0.212 0.000 1.340 163 Q HN 0.823 nan 8.270 nan 0.000 0.428 164 L N 4.127 125.342 121.223 -0.015 0.000 2.399 164 L HA 0.559 4.899 4.340 0.000 0.000 0.266 164 L C -2.015 174.836 176.870 -0.032 0.000 1.114 164 L CA -1.786 53.018 54.840 -0.061 0.000 0.804 164 L CB 0.692 42.735 42.059 -0.026 0.000 1.146 164 L HN 0.625 nan 8.230 nan 0.000 0.451 165 P HA -0.048 nan 4.420 nan 0.000 0.264 165 P C -0.343 176.952 177.300 -0.007 0.000 1.179 165 P CA 0.380 63.469 63.100 -0.018 0.000 0.763 165 P CB 0.141 31.831 31.700 -0.017 0.000 0.806 166 N N 0.372 119.070 118.700 -0.003 0.000 2.705 166 N HA -0.216 4.524 4.740 0.000 0.000 0.255 166 N C -0.619 174.890 175.510 -0.001 0.000 1.008 166 N CA 1.381 54.431 53.050 -0.000 0.000 0.742 166 N CB -1.086 37.402 38.487 0.001 0.000 0.906 166 N HN 0.582 nan 8.380 nan 0.000 0.541 167 E N -1.351 118.846 120.200 -0.004 0.000 2.375 167 E HA 0.321 4.672 4.350 0.000 0.000 0.280 167 E C -0.620 175.966 176.600 -0.022 0.000 0.972 167 E CA -0.776 55.618 56.400 -0.009 0.000 0.782 167 E CB 1.245 30.943 29.700 -0.005 0.000 1.229 167 E HN 0.231 nan 8.360 nan 0.000 0.439 168 S N -0.050 115.630 115.700 -0.033 0.000 2.576 168 S HA 0.186 4.656 4.470 0.000 0.000 0.272 168 S C 0.410 174.947 174.600 -0.105 0.000 1.352 168 S CA -0.847 57.322 58.200 -0.053 0.000 1.021 168 S CB 0.559 63.734 63.200 -0.042 0.000 0.887 168 S HN 0.263 nan 8.310 nan 0.000 0.542 169 V N 2.909 122.740 119.914 -0.139 0.000 2.508 169 V HA 0.273 4.393 4.120 0.000 0.000 0.281 169 V C 0.540 176.472 176.094 -0.271 0.000 1.041 169 V CA -0.047 62.107 62.300 -0.244 0.000 1.016 169 V CB -0.166 31.429 31.823 -0.380 0.000 0.984 169 V HN 0.842 nan 8.190 nan 0.000 0.478 170 K N 4.384 124.505 120.400 -0.465 0.000 2.346 170 K HA 0.782 5.102 4.320 0.000 0.000 0.238 170 K C -0.943 175.446 176.600 -0.352 0.000 1.039 170 K CA -0.648 55.384 56.287 -0.425 0.000 0.861 170 K CB 2.478 34.661 32.500 -0.528 0.000 1.278 170 K HN 0.558 nan 8.250 nan 0.000 0.460 171 F N -0.806 119.066 119.950 -0.129 0.000 2.577 171 F HA 0.613 5.140 4.527 0.000 0.000 0.318 171 F C -1.419 174.540 175.800 0.265 0.000 1.065 171 F CA -1.170 56.853 58.000 0.039 0.000 0.929 171 F CB 1.131 40.125 39.000 -0.010 0.000 1.237 171 F HN 0.512 nan 8.300 nan 0.000 0.468 172 Y N 1.534 121.981 120.300 0.246 0.000 2.386 172 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 172 Y C -1.263 174.609 175.900 -0.046 0.000 1.002 172 Y CA -0.713 57.428 58.100 0.068 0.000 1.068 172 Y CB 1.734 40.250 38.460 0.093 0.000 1.203 172 Y HN 0.803 nan 8.280 nan 0.000 0.443 173 E N 5.522 125.353 120.200 -0.615 0.000 2.200 173 E HA 0.145 4.495 4.350 0.000 0.000 0.283 173 E C -1.347 174.717 176.600 -0.894 0.000 1.015 173 E CA -0.732 55.332 56.400 -0.560 0.000 0.819 173 E CB 1.069 30.726 29.700 -0.071 0.000 1.081 173 E HN 0.518 nan 8.360 nan 0.000 0.397 174 Y N 2.191 122.258 120.300 -0.388 0.000 2.397 174 Y HA 0.143 4.693 4.550 0.000 0.000 0.335 174 Y C -1.763 174.055 175.900 -0.137 0.000 1.213 174 Y CA -2.413 55.540 58.100 -0.245 0.000 1.391 174 Y CB -0.528 37.876 38.460 -0.094 0.000 1.293 174 Y HN 0.396 nan 8.280 nan 0.000 0.557 175 P HA 0.050 nan 4.420 nan 0.000 0.269 175 P C 0.645 177.991 177.300 0.076 0.000 1.215 175 P CA 0.125 63.266 63.100 0.068 0.000 0.780 175 P CB 0.689 32.437 31.700 0.080 0.000 0.898 176 T N 0.281 114.871 114.554 0.060 0.000 2.652 176 T HA -0.183 4.167 4.350 0.000 0.000 0.267 176 T C 1.828 176.553 174.700 0.041 0.000 1.039 176 T CA 2.151 64.286 62.100 0.058 0.000 1.153 176 T CB -0.960 67.938 68.868 0.050 0.000 0.863 176 T HN 0.637 nan 8.240 nan 0.000 0.428 177 S N 1.698 117.418 115.700 0.032 0.000 2.441 177 S HA -0.123 4.347 4.470 0.000 0.000 0.242 177 S C 1.951 176.555 174.600 0.006 0.000 1.018 177 S CA 0.967 59.178 58.200 0.018 0.000 0.988 177 S CB -0.670 62.542 63.200 0.020 0.000 0.778 177 S HN 0.299 nan 8.310 nan 0.000 0.498 178 L N 0.933 122.163 121.223 0.012 0.000 2.179 178 L HA 0.347 4.687 4.340 0.000 0.000 0.208 178 L C 0.365 177.194 176.870 -0.068 0.000 1.096 178 L CA 1.051 55.877 54.840 -0.022 0.000 0.779 178 L CB -0.267 41.791 42.059 -0.002 0.000 0.922 178 L HN 0.306 nan 8.230 nan 0.000 0.443 179 I N 1.675 122.218 120.570 -0.043 0.000 2.287 179 I HA 0.169 4.339 4.170 0.000 0.000 0.290 179 I C 0.164 176.263 176.117 -0.031 0.000 1.069 179 I CA -0.476 60.784 61.300 -0.067 0.000 1.237 179 I CB 0.282 38.255 38.000 -0.044 0.000 1.418 179 I HN 0.100 nan 8.210 nan 0.000 0.481 180 K N 6.153 126.529 120.400 -0.039 0.000 2.379 180 K HA 0.223 4.543 4.320 0.000 0.000 0.284 180 K C -0.236 176.347 176.600 -0.027 0.000 1.044 180 K CA 0.242 56.508 56.287 -0.035 0.000 0.974 180 K CB 0.760 33.235 32.500 -0.041 0.000 0.962 180 K HN 0.536 nan 8.250 nan 0.000 0.474 181 E N 2.031 122.203 120.200 -0.046 0.000 2.359 181 E HA 0.478 4.828 4.350 0.000 0.000 0.266 181 E C -1.286 175.219 176.600 -0.158 0.000 0.920 181 E CA -1.314 55.053 56.400 -0.055 0.000 0.788 181 E CB 2.214 31.927 29.700 0.021 0.000 1.279 181 E HN 0.231 nan 8.360 nan 0.000 0.438 182 V N 2.236 122.019 119.914 -0.219 0.000 2.483 182 V HA 0.323 4.443 4.120 0.000 0.000 0.297 182 V C -2.532 173.474 176.094 -0.147 0.000 1.027 182 V CA -2.036 60.084 62.300 -0.299 0.000 0.855 182 V CB 1.556 32.930 31.823 -0.748 0.000 0.995 182 V HN 0.524 nan 8.190 nan 0.000 0.424 183 P HA 0.311 nan 4.420 nan 0.000 0.276 183 P C -0.701 176.599 177.300 -0.001 0.000 1.235 183 P CA -0.227 62.838 63.100 -0.058 0.000 0.772 183 P CB 0.511 32.184 31.700 -0.044 0.000 0.871 184 I N 3.958 124.547 120.570 0.032 0.000 2.365 184 I HA 0.323 4.493 4.170 0.000 0.000 0.291 184 I C 0.928 177.106 176.117 0.103 0.000 1.004 184 I CA -0.433 60.931 61.300 0.107 0.000 1.311 184 I CB 0.264 38.363 38.000 0.165 0.000 1.401 184 I HN 0.541 nan 8.210 nan 0.000 0.491 185 E N 5.104 125.394 120.200 0.149 0.000 2.392 185 E HA 0.423 4.773 4.350 0.000 0.000 0.279 185 E C -1.354 175.414 176.600 0.281 0.000 0.964 185 E CA -0.856 55.657 56.400 0.188 0.000 0.777 185 E CB 2.461 32.240 29.700 0.132 0.000 1.249 185 E HN 0.471 nan 8.360 nan 0.000 0.449 186 H N 1.890 121.123 119.070 0.273 0.000 2.505 186 H HA 0.287 4.843 4.556 0.000 0.000 0.338 186 H C 0.136 175.622 175.328 0.264 0.000 1.057 186 H CA -0.694 55.572 56.048 0.362 0.000 1.202 186 H CB 1.272 31.362 29.762 0.547 0.000 1.466 186 H HN 0.616 nan 8.280 nan 0.000 0.499 187 N N 2.512 121.522 118.700 0.517 0.000 2.094 187 N HA -0.214 4.526 4.740 0.000 0.000 0.191 187 N C 1.249 176.898 175.510 0.232 0.000 1.023 187 N CA 1.211 54.450 53.050 0.313 0.000 0.857 187 N CB -0.113 38.520 38.487 0.244 0.000 1.013 187 N HN 0.683 nan 8.380 nan 0.000 0.426 188 H N -1.065 118.085 119.070 0.134 0.000 2.551 188 H HA 0.101 4.657 4.556 0.000 0.000 0.266 188 H C -0.573 174.276 175.328 -0.799 0.000 0.977 188 H CA 0.439 56.221 56.048 -0.444 0.000 1.163 188 H CB 0.097 29.423 29.762 -0.726 0.000 1.381 188 H HN 0.115 nan 8.280 nan 0.000 0.581 189 Y N -0.669 119.582 120.300 -0.082 0.000 2.609 189 Y HA 0.277 4.827 4.550 0.000 0.000 0.350 189 Y C -1.922 173.999 175.900 0.036 0.000 1.050 189 Y CA -2.902 55.151 58.100 -0.078 0.000 1.290 189 Y CB 1.386 39.834 38.460 -0.021 0.000 1.094 189 Y HN 0.081 nan 8.280 nan 0.000 0.583 190 P HA -0.179 nan 4.420 nan 0.000 0.218 190 P C 1.080 178.421 177.300 0.069 0.000 1.146 190 P CA 1.588 64.731 63.100 0.071 0.000 0.813 190 P CB 0.389 32.098 31.700 0.014 0.000 0.778 191 K N -1.142 119.299 120.400 0.068 0.000 2.283 191 K HA -0.073 4.247 4.320 0.000 0.000 0.202 191 K C 1.817 178.418 176.600 0.001 0.000 1.048 191 K CA 0.607 56.905 56.287 0.019 0.000 0.948 191 K CB -0.599 31.894 32.500 -0.011 0.000 0.742 191 K HN 0.111 nan 8.250 nan 0.000 0.458 192 L N 1.245 122.500 121.223 0.053 0.000 2.093 192 L HA -0.106 4.234 4.340 0.000 0.000 0.208 192 L C 2.135 179.020 176.870 0.025 0.000 1.085 192 L CA 1.533 56.384 54.840 0.018 0.000 0.755 192 L CB -0.248 41.916 42.059 0.175 0.000 0.904 192 L HN -0.022 nan 8.230 nan 0.000 0.435 193 R N 0.203 120.740 120.500 0.061 0.000 2.091 193 R HA -0.150 4.190 4.340 0.000 0.000 0.238 193 R C 2.065 178.371 176.300 0.010 0.000 1.136 193 R CA 1.095 57.219 56.100 0.041 0.000 0.959 193 R CB -0.528 29.802 30.300 0.049 0.000 0.856 193 R HN 0.242 nan 8.270 nan 0.000 0.437 194 K N 0.467 120.869 120.400 0.003 0.000 2.442 194 K HA -0.034 4.286 4.320 0.000 0.000 0.199 194 K C 1.741 178.330 176.600 -0.017 0.000 1.044 194 K CA 0.600 56.883 56.287 -0.007 0.000 0.941 194 K CB -0.220 32.272 32.500 -0.012 0.000 0.759 194 K HN 0.211 nan 8.250 nan 0.000 0.472 195 L N 0.335 121.538 121.223 -0.033 0.000 2.492 195 L HA 0.005 4.345 4.340 0.000 0.000 0.223 195 L C -0.250 176.616 176.870 -0.007 0.000 1.132 195 L CA -0.022 54.792 54.840 -0.042 0.000 0.850 195 L CB -0.427 41.574 42.059 -0.097 0.000 0.966 195 L HN 0.318 nan 8.230 nan 0.000 0.454 196 N N 1.182 119.879 118.700 -0.005 0.000 2.714 196 N HA -0.166 4.574 4.740 0.000 0.000 0.253 196 N C -0.468 175.042 175.510 0.001 0.000 1.024 196 N CA 0.731 53.788 53.050 0.011 0.000 0.726 196 N CB -1.557 36.961 38.487 0.051 0.000 0.908 196 N HN 0.306 nan 8.380 nan 0.000 0.542 197 L N -0.057 121.113 121.223 -0.089 0.000 2.399 197 L HA 0.554 4.894 4.340 0.000 0.000 0.265 197 L C 0.878 177.563 176.870 -0.307 0.000 1.089 197 L CA -0.378 54.322 54.840 -0.233 0.000 0.802 197 L CB 1.275 43.154 42.059 -0.301 0.000 1.180 197 L HN 0.271 nan 8.230 nan 0.000 0.454 198 K N 0.169 120.260 120.400 -0.515 0.000 2.735 198 K HA 0.421 4.741 4.320 0.000 0.000 0.295 198 K C -2.156 174.423 176.600 -0.034 0.000 1.052 198 K CA -1.083 55.045 56.287 -0.264 0.000 0.853 198 K CB 1.818 34.106 32.500 -0.353 0.000 1.535 198 K HN 0.600 nan 8.250 nan 0.000 0.383 199 W N 1.750 122.997 121.300 -0.089 0.000 3.248 199 W HA 0.340 5.000 4.660 0.000 0.000 0.311 199 W C -1.336 175.184 176.519 0.001 0.000 1.258 199 W CA -0.776 56.581 57.345 0.021 0.000 1.191 199 W CB 1.555 30.901 29.460 -0.190 0.000 1.389 199 W HN 0.694 nan 8.180 nan 0.000 0.561 200 Y N 1.325 121.411 120.300 -0.356 0.000 2.314 200 Y HA 0.529 5.080 4.550 0.000 0.000 0.334 200 Y C 0.838 176.861 175.900 0.204 0.000 1.266 200 Y CA 0.260 58.259 58.100 -0.168 0.000 1.391 200 Y CB 0.154 38.381 38.460 -0.388 0.000 1.306 200 Y HN 0.350 nan 8.280 nan 0.000 0.558 201 A N 1.842 124.828 122.820 0.276 0.000 1.898 201 A HA 0.147 4.467 4.320 0.000 0.000 0.214 201 A C 0.485 178.347 177.584 0.464 0.000 1.183 201 A CA 0.977 53.225 52.037 0.351 0.000 0.622 201 A CB -0.672 18.402 19.000 0.123 0.000 0.824 201 A HN 0.547 nan 8.150 nan 0.000 0.444 202 V N 1.774 121.897 119.914 0.348 0.000 2.370 202 V HA 0.351 4.472 4.120 0.000 0.000 0.283 202 V C -2.653 173.545 176.094 0.173 0.000 1.023 202 V CA -1.941 60.473 62.300 0.191 0.000 0.857 202 V CB 1.359 33.208 31.823 0.044 0.000 0.985 202 V HN 0.297 nan 8.190 nan 0.000 0.443 203 P HA 0.478 nan 4.420 nan 0.000 0.291 203 P C -0.787 176.366 177.300 -0.245 0.000 1.340 203 P CA -0.127 62.859 63.100 -0.190 0.000 0.799 203 P CB 0.882 32.091 31.700 -0.817 0.000 0.917 204 I N 5.042 125.468 120.570 -0.241 0.000 2.428 204 I HA 0.334 4.504 4.170 0.000 0.000 0.279 204 I C 0.754 176.601 176.117 -0.450 0.000 1.040 204 I CA -0.896 60.181 61.300 -0.372 0.000 1.171 204 I CB 1.164 38.931 38.000 -0.388 0.000 1.312 204 I HN 0.124 nan 8.210 nan 0.000 0.470 205 I N 5.134 125.268 120.570 -0.726 0.000 2.587 205 I HA -0.024 4.146 4.170 0.000 0.000 0.284 205 I C 1.043 176.787 176.117 -0.621 0.000 1.134 205 I CA 0.628 61.479 61.300 -0.749 0.000 1.410 205 I CB 0.787 38.092 38.000 -1.159 0.000 1.392 205 I HN 0.695 nan 8.210 nan 0.000 0.545 206 S N 2.747 118.278 115.700 -0.281 0.000 2.855 206 S HA 0.146 4.616 4.470 0.000 0.000 0.249 206 S C 0.248 174.835 174.600 -0.022 0.000 1.033 206 S CA -0.613 57.517 58.200 -0.116 0.000 1.038 206 S CB -0.382 62.777 63.200 -0.069 0.000 0.960 206 S HN 0.799 nan 8.310 nan 0.000 0.548 207 N N 0.607 119.303 118.700 -0.008 0.000 2.365 207 N HA 0.398 5.138 4.740 0.000 0.000 0.257 207 N C -0.449 175.149 175.510 0.146 0.000 1.287 207 N CA -0.427 52.661 53.050 0.064 0.000 0.882 207 N CB 0.060 38.585 38.487 0.065 0.000 1.250 207 N HN 0.355 nan 8.380 nan 0.000 0.507 208 M N -0.305 119.407 119.600 0.186 0.000 2.662 208 M HA 0.395 4.875 4.480 0.000 0.000 0.310 208 M C -1.200 175.297 176.300 0.328 0.000 1.204 208 M CA -0.810 54.658 55.300 0.280 0.000 0.891 208 M CB 1.839 34.628 32.600 0.314 0.000 1.732 208 M HN -0.076 nan 8.290 nan 0.000 0.467 209 D N 2.233 122.842 120.400 0.348 0.000 2.177 209 D HA 0.435 5.075 4.640 0.000 0.000 0.247 209 D C -1.205 175.353 176.300 0.429 0.000 1.063 209 D CA -0.388 53.815 54.000 0.338 0.000 0.867 209 D CB 1.995 42.949 40.800 0.255 0.000 1.168 209 D HN 0.245 nan 8.370 nan 0.000 0.445 210 L N 1.802 123.248 121.223 0.372 0.000 2.272 210 L HA 0.354 4.695 4.340 0.000 0.000 0.289 210 L C -0.653 176.339 176.870 0.203 0.000 1.032 210 L CA -0.214 54.752 54.840 0.211 0.000 0.810 210 L CB 0.679 42.865 42.059 0.210 0.000 1.205 210 L HN 0.141 nan 8.230 nan 0.000 0.422 211 K N 6.932 127.404 120.400 0.120 0.000 2.358 211 K HA 0.615 4.935 4.320 0.000 0.000 0.260 211 K C -1.275 175.324 176.600 -0.002 0.000 0.956 211 K CA -0.374 55.972 56.287 0.098 0.000 0.834 211 K CB 1.773 34.338 32.500 0.110 0.000 1.102 211 K HN 0.590 nan 8.250 nan 0.000 0.431 212 I N 1.470 122.026 120.570 -0.023 0.000 2.468 212 I HA 0.208 4.378 4.170 0.000 0.000 0.284 212 I C 0.639 176.621 176.117 -0.226 0.000 1.038 212 I CA -0.639 60.495 61.300 -0.276 0.000 1.083 212 I CB 1.940 39.695 38.000 -0.408 0.000 1.223 212 I HN 0.884 nan 8.210 nan 0.000 0.443 213 G N 4.396 113.016 108.800 -0.300 0.000 2.393 213 G HA2 -0.103 3.857 3.960 0.000 0.000 0.299 213 G HA3 -0.103 3.857 3.960 0.000 0.000 0.299 213 G C 1.050 176.032 174.900 0.138 0.000 0.990 213 G CA 0.852 45.958 45.100 0.010 0.000 1.118 213 G HN 1.482 nan 8.290 nan 0.000 0.513 214 G N -1.446 107.387 108.800 0.054 0.000 2.284 214 G HA2 -0.257 3.704 3.960 0.000 0.000 0.247 214 G HA3 -0.257 3.704 3.960 0.000 0.000 0.247 214 G C 0.442 175.344 174.900 0.003 0.000 1.012 214 G CA 0.402 45.541 45.100 0.065 0.000 0.618 214 G HN 1.173 nan 8.290 nan 0.000 0.521 215 I N 2.137 122.675 120.570 -0.052 0.000 2.396 215 I HA 0.403 4.573 4.170 0.000 0.000 0.289 215 I C 0.750 176.683 176.117 -0.306 0.000 1.056 215 I CA -0.905 60.235 61.300 -0.266 0.000 1.365 215 I CB 0.983 38.709 38.000 -0.457 0.000 1.407 215 I HN -0.044 nan 8.210 nan 0.000 0.509 216 V N 8.426 128.149 119.914 -0.318 0.000 2.383 216 V HA 0.222 4.342 4.120 0.000 0.000 0.275 216 V C -0.627 175.291 176.094 -0.294 0.000 1.036 216 V CA -0.622 61.556 62.300 -0.203 0.000 0.889 216 V CB 0.670 32.430 31.823 -0.105 0.000 0.985 216 V HN 0.402 nan 8.190 nan 0.000 0.459 217 Y N 7.126 127.455 120.300 0.049 0.000 2.717 217 Y HA 0.337 4.887 4.550 0.000 0.000 0.329 217 Y C -1.278 174.695 175.900 0.120 0.000 1.017 217 Y CA -2.313 55.837 58.100 0.082 0.000 1.275 217 Y CB 1.252 39.767 38.460 0.091 0.000 1.109 217 Y HN 0.496 nan 8.280 nan 0.000 0.511 218 P HA -0.077 nan 4.420 nan 0.000 0.221 218 P C 0.012 177.421 177.300 0.182 0.000 1.150 218 P CA 1.037 64.228 63.100 0.153 0.000 0.800 218 P CB 0.461 32.201 31.700 0.066 0.000 0.787 219 T N 0.704 115.399 114.554 0.234 0.000 3.053 219 T HA 0.582 4.932 4.350 0.000 0.000 0.363 219 T C -0.128 174.835 174.700 0.438 0.000 1.239 219 T CA -0.301 61.963 62.100 0.273 0.000 1.071 219 T CB 0.749 69.726 68.868 0.181 0.000 1.089 219 T HN 0.007 nan 8.240 nan 0.000 0.527 220 A N 4.726 127.777 122.820 0.385 0.000 3.300 220 A HA 0.550 4.870 4.320 0.000 0.000 0.300 220 A C -2.903 174.909 177.584 0.379 0.000 1.099 220 A CA -1.352 50.909 52.037 0.373 0.000 0.846 220 A CB 0.611 19.805 19.000 0.322 0.000 1.255 220 A HN 0.422 nan 8.150 nan 0.000 0.519 221 P HA 0.380 nan 4.420 nan 0.000 0.268 221 P C -0.730 176.704 177.300 0.224 0.000 1.204 221 P CA 0.491 63.665 63.100 0.125 0.000 0.768 221 P CB 0.235 31.948 31.700 0.022 0.000 0.842 222 F N 0.956 120.878 119.950 -0.046 0.000 2.611 222 F HA 0.722 5.249 4.527 0.000 0.000 0.324 222 F C -0.421 175.278 175.800 -0.168 0.000 1.061 222 F CA -1.125 56.828 58.000 -0.077 0.000 0.954 222 F CB 1.737 40.572 39.000 -0.276 0.000 1.301 222 F HN 0.349 nan 8.300 nan 0.000 0.482 223 N N -0.270 118.438 118.700 0.013 0.000 2.708 223 N HA 0.723 5.463 4.740 0.000 0.000 0.257 223 N C -1.240 174.132 175.510 -0.230 0.000 1.373 223 N CA -0.449 52.513 53.050 -0.146 0.000 0.843 223 N CB 1.823 40.276 38.487 -0.056 0.000 1.503 223 N HN 1.084 nan 8.380 nan 0.000 0.504 224 G N -0.984 107.622 108.800 -0.323 0.000 3.137 224 G HA2 0.672 4.633 3.960 0.000 0.000 0.196 224 G HA3 0.672 4.633 3.960 0.000 0.000 0.196 224 G C -1.893 172.832 174.900 -0.290 0.000 1.135 224 G CA -0.669 44.126 45.100 -0.509 0.000 0.803 224 G HN 0.700 nan 8.290 nan 0.000 0.619 225 W N -1.574 119.637 121.300 -0.149 0.000 2.929 225 W HA 0.834 5.494 4.660 0.000 0.000 0.345 225 W C -1.434 174.997 176.519 -0.147 0.000 1.151 225 W CA -2.084 55.191 57.345 -0.116 0.000 1.111 225 W CB 0.378 29.803 29.460 -0.059 0.000 1.449 225 W HN 0.426 nan 8.180 nan 0.000 0.572 226 Y N 2.204 122.627 120.300 0.206 0.000 2.314 226 Y HA 0.343 4.893 4.550 0.000 0.000 0.334 226 Y C 0.792 176.717 175.900 0.042 0.000 1.266 226 Y CA -0.699 57.411 58.100 0.017 0.000 1.391 226 Y CB 0.993 39.352 38.460 -0.169 0.000 1.306 226 Y HN 0.217 nan 8.280 nan 0.000 0.558 227 M N 3.512 123.237 119.600 0.209 0.000 2.181 227 M HA 0.177 4.658 4.480 0.000 0.000 0.323 227 M C 0.643 176.943 176.300 -0.001 0.000 1.004 227 M CA -0.450 54.927 55.300 0.128 0.000 0.941 227 M CB 1.501 34.173 32.600 0.120 0.000 1.579 227 M HN 0.766 nan 8.290 nan 0.000 0.427 228 V N 4.737 124.636 119.914 -0.025 0.000 2.280 228 V HA -0.361 3.760 4.120 0.000 0.000 0.258 228 V C 2.044 178.014 176.094 -0.208 0.000 1.081 228 V CA 3.570 65.793 62.300 -0.128 0.000 1.070 228 V CB -0.551 31.296 31.823 0.041 0.000 0.666 228 V HN 1.015 nan 8.190 nan 0.000 0.450 229 T N -2.983 111.476 114.554 -0.158 0.000 2.962 229 T HA -0.170 4.180 4.350 0.000 0.000 0.270 229 T C 1.535 176.090 174.700 -0.241 0.000 1.088 229 T CA 1.536 63.513 62.100 -0.205 0.000 1.127 229 T CB -0.546 68.209 68.868 -0.189 0.000 0.883 229 T HN 0.740 nan 8.240 nan 0.000 0.493 230 E N 0.836 120.898 120.200 -0.230 0.000 2.110 230 E HA -0.040 4.311 4.350 0.000 0.000 0.193 230 E C 1.943 178.227 176.600 -0.528 0.000 0.988 230 E CA 1.329 57.577 56.400 -0.253 0.000 0.804 230 E CB -0.248 29.421 29.700 -0.052 0.000 0.745 230 E HN 0.616 nan 8.360 nan 0.000 0.458 231 I N -0.037 120.076 120.570 -0.763 0.000 2.522 231 I HA -0.004 4.166 4.170 0.000 0.000 0.240 231 I C 2.566 178.172 176.117 -0.851 0.000 1.078 231 I CA 0.698 61.277 61.300 -1.202 0.000 1.422 231 I CB -0.529 36.620 38.000 -1.419 0.000 1.188 231 I HN 0.066 nan 8.210 nan 0.000 0.442 232 G N 0.486 108.994 108.800 -0.486 0.000 2.479 232 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 232 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 232 G C 1.416 176.266 174.900 -0.084 0.000 1.115 232 G CA 1.166 46.173 45.100 -0.155 0.000 0.757 232 G HN 0.255 nan 8.290 nan 0.000 0.560 233 V N -0.725 119.082 119.914 -0.178 0.000 3.001 233 V HA 0.149 4.269 4.120 0.000 0.000 0.228 233 V C 2.555 178.562 176.094 -0.146 0.000 1.204 233 V CA 0.339 62.564 62.300 -0.124 0.000 1.247 233 V CB -0.092 31.648 31.823 -0.139 0.000 1.093 233 V HN 0.052 nan 8.190 nan 0.000 0.504 234 R N 1.252 121.627 120.500 -0.208 0.000 2.060 234 R HA -0.003 4.337 4.340 0.000 0.000 0.225 234 R C 2.033 178.201 176.300 -0.221 0.000 1.155 234 R CA 1.508 57.481 56.100 -0.212 0.000 0.930 234 R CB -1.403 28.778 30.300 -0.199 0.000 0.829 234 R HN 0.458 nan 8.270 nan 0.000 0.433 235 N N 0.699 119.202 118.700 -0.328 0.000 2.061 235 N HA -0.148 4.592 4.740 0.000 0.000 0.193 235 N C 1.701 177.197 175.510 -0.023 0.000 1.030 235 N CA 1.324 54.183 53.050 -0.318 0.000 0.856 235 N CB -0.403 37.497 38.487 -0.978 0.000 1.023 235 N HN 0.112 nan 8.380 nan 0.000 0.424 236 F N 0.283 120.121 119.950 -0.187 0.000 2.335 236 F HA 0.161 4.689 4.527 0.000 0.000 0.296 236 F C 1.946 177.737 175.800 -0.015 0.000 1.091 236 F CA 0.123 58.085 58.000 -0.064 0.000 1.399 236 F CB -0.136 38.795 39.000 -0.116 0.000 1.067 236 F HN -0.034 nan 8.300 nan 0.000 0.520 237 I N -1.274 119.365 120.570 0.114 0.000 3.526 237 I HA 0.030 4.200 4.170 0.000 0.000 0.294 237 I C 0.074 176.157 176.117 -0.058 0.000 1.229 237 I CA 0.221 61.541 61.300 0.033 0.000 1.408 237 I CB -0.999 37.012 38.000 0.019 0.000 1.127 237 I HN -0.177 nan 8.210 nan 0.000 0.439 238 D N 2.831 123.129 120.400 -0.171 0.000 2.525 238 D HA -0.070 4.570 4.640 0.000 0.000 0.235 238 D C 0.937 177.059 176.300 -0.296 0.000 1.137 238 D CA 0.410 54.178 54.000 -0.387 0.000 0.868 238 D CB 1.018 41.295 40.800 -0.872 0.000 1.180 238 D HN 0.309 nan 8.370 nan 0.000 0.465 239 D N 0.655 120.952 120.400 -0.172 0.000 2.350 239 D HA -0.207 4.434 4.640 0.000 0.000 0.216 239 D C 1.040 177.370 176.300 0.049 0.000 0.968 239 D CA 0.890 54.882 54.000 -0.012 0.000 0.894 239 D CB -0.548 40.294 40.800 0.069 0.000 0.909 239 D HN 0.633 nan 8.370 nan 0.000 0.520 240 Y N -1.715 118.593 120.300 0.012 0.000 2.524 240 Y HA 0.510 5.060 4.550 0.000 0.000 0.266 240 Y C 1.102 177.004 175.900 0.003 0.000 1.180 240 Y CA -0.953 57.148 58.100 0.002 0.000 1.244 240 Y CB -0.039 38.422 38.460 0.000 0.000 1.125 240 Y HN -0.246 nan 8.280 nan 0.000 0.524 241 R N -0.749 119.674 120.500 -0.128 0.000 2.721 241 R HA 0.270 4.610 4.340 0.000 0.000 0.104 241 R C 0.697 176.961 176.300 -0.059 0.000 1.052 241 R CA -0.465 55.600 56.100 -0.059 0.000 0.852 241 R CB -1.173 29.106 30.300 -0.036 0.000 0.799 241 R HN 0.206 nan 8.270 nan 0.000 0.373 242 Y N 1.421 121.770 120.300 0.082 0.000 2.516 242 Y HA -0.005 4.545 4.550 0.000 0.000 0.291 242 Y C 0.582 176.503 175.900 0.035 0.000 1.131 242 Y CA 0.702 58.861 58.100 0.100 0.000 1.281 242 Y CB -0.223 38.376 38.460 0.232 0.000 1.013 242 Y HN 0.455 nan 8.280 nan 0.000 0.554 243 N N 0.362 119.136 118.700 0.124 0.000 2.705 243 N HA -0.221 4.519 4.740 0.000 0.000 0.255 243 N C -0.342 175.199 175.510 0.051 0.000 1.008 243 N CA 0.380 53.461 53.050 0.052 0.000 0.742 243 N CB -1.278 37.222 38.487 0.022 0.000 0.906 243 N HN 0.429 nan 8.380 nan 0.000 0.541 244 L N -0.413 120.846 121.223 0.061 0.000 2.629 244 L HA 0.115 4.455 4.340 0.000 0.000 0.230 244 L C 1.996 178.845 176.870 -0.035 0.000 1.151 244 L CA -0.348 54.489 54.840 -0.006 0.000 0.924 244 L CB -0.157 41.855 42.059 -0.078 0.000 1.137 244 L HN 0.319 nan 8.230 nan 0.000 0.457 245 L N 0.319 121.539 121.223 -0.005 0.000 1.990 245 L HA -0.242 4.098 4.340 0.000 0.000 0.213 245 L C 2.387 179.247 176.870 -0.017 0.000 1.072 245 L CA 1.991 56.831 54.840 -0.001 0.000 0.755 245 L CB -0.340 41.727 42.059 0.012 0.000 0.889 245 L HN 0.283 nan 8.230 nan 0.000 0.432 246 E N -0.588 119.602 120.200 -0.017 0.000 2.038 246 E HA -0.273 4.077 4.350 0.000 0.000 0.195 246 E C 2.191 178.760 176.600 -0.053 0.000 1.000 246 E CA 1.734 58.122 56.400 -0.020 0.000 0.803 246 E CB -0.151 29.540 29.700 -0.015 0.000 0.750 246 E HN 0.504 nan 8.360 nan 0.000 0.448 247 K N 0.368 120.724 120.400 -0.074 0.000 2.032 247 K HA -0.145 4.175 4.320 0.000 0.000 0.209 247 K C 2.225 178.701 176.600 -0.206 0.000 1.048 247 K CA 1.327 57.545 56.287 -0.114 0.000 0.927 247 K CB -0.196 32.243 32.500 -0.100 0.000 0.712 247 K HN -0.003 nan 8.250 nan 0.000 0.441 248 V N 1.388 121.147 119.914 -0.258 0.000 2.407 248 V HA -0.259 3.861 4.120 0.000 0.000 0.248 248 V C 2.363 178.074 176.094 -0.638 0.000 1.055 248 V CA 1.956 63.948 62.300 -0.513 0.000 1.049 248 V CB -0.710 30.871 31.823 -0.403 0.000 0.662 248 V HN 0.370 nan 8.190 nan 0.000 0.455 249 A N 0.201 122.894 122.820 -0.212 0.000 1.883 249 A HA -0.286 4.034 4.320 0.000 0.000 0.217 249 A C 1.963 179.495 177.584 -0.086 0.000 1.186 249 A CA 2.234 54.307 52.037 0.060 0.000 0.624 249 A CB -0.701 18.409 19.000 0.183 0.000 0.822 249 A HN 0.544 nan 8.150 nan 0.000 0.444 250 D N 0.012 120.336 120.400 -0.127 0.000 2.144 250 D HA -0.037 4.603 4.640 0.000 0.000 0.199 250 D C 2.139 178.321 176.300 -0.197 0.000 0.984 250 D CA 1.488 55.416 54.000 -0.120 0.000 0.834 250 D CB -0.433 40.313 40.800 -0.090 0.000 0.955 250 D HN 0.454 nan 8.370 nan 0.000 0.465 251 A N -0.076 122.549 122.820 -0.324 0.000 1.969 251 A HA -0.083 4.237 4.320 0.000 0.000 0.218 251 A C 1.864 179.264 177.584 -0.307 0.000 1.169 251 A CA 0.695 52.540 52.037 -0.321 0.000 0.635 251 A CB -0.845 17.895 19.000 -0.433 0.000 0.810 251 A HN 0.275 nan 8.150 nan 0.000 0.445 252 F N -0.213 119.421 119.950 -0.526 0.000 2.797 252 F HA 0.095 4.622 4.527 0.000 0.000 0.302 252 F C 0.267 175.495 175.800 -0.952 0.000 1.130 252 F CA 0.226 57.550 58.000 -1.127 0.000 1.387 252 F CB -0.068 38.135 39.000 -1.328 0.000 1.107 252 F HN 0.269 nan 8.300 nan 0.000 0.577 253 E N 0.179 120.163 120.200 -0.360 0.000 2.287 253 E HA -0.232 4.118 4.350 0.000 0.000 0.229 253 E C -0.925 175.573 176.600 -0.170 0.000 1.194 253 E CA -0.024 56.256 56.400 -0.200 0.000 0.704 253 E CB -1.985 27.658 29.700 -0.095 0.000 1.216 253 E HN 0.201 nan 8.360 nan 0.000 0.381 254 F N 1.613 121.576 119.950 0.021 0.000 2.411 254 F HA 0.092 4.619 4.527 0.000 0.000 0.355 254 F C 1.861 177.671 175.800 0.016 0.000 1.117 254 F CA -0.980 57.037 58.000 0.029 0.000 1.139 254 F CB 0.702 39.723 39.000 0.035 0.000 1.120 254 F HN 0.035 nan 8.300 nan 0.000 0.493 255 D N 0.061 120.592 120.400 0.219 0.000 2.263 255 D HA -0.113 4.527 4.640 0.000 0.000 0.208 255 D C 0.705 177.061 176.300 0.093 0.000 0.971 255 D CA 0.917 54.989 54.000 0.120 0.000 0.867 255 D CB 0.208 41.065 40.800 0.095 0.000 0.929 255 D HN 0.448 nan 8.370 nan 0.000 0.492 256 T N -1.195 113.420 114.554 0.102 0.000 2.802 256 T HA 0.465 4.815 4.350 0.000 0.000 0.311 256 T C -0.963 173.749 174.700 0.019 0.000 1.405 256 T CA -0.789 61.341 62.100 0.049 0.000 1.016 256 T CB 1.172 70.056 68.868 0.028 0.000 1.352 256 T HN 0.002 nan 8.240 nan 0.000 0.498 257 L N 2.319 123.537 121.223 -0.009 0.000 3.289 257 L HA 0.351 4.691 4.340 0.000 0.000 0.291 257 L C 0.587 177.416 176.870 -0.068 0.000 1.279 257 L CA -0.663 54.148 54.840 -0.048 0.000 1.025 257 L CB 0.261 42.305 42.059 -0.025 0.000 1.413 257 L HN 0.571 nan 8.230 nan 0.000 0.593 258 K N -0.953 119.412 120.400 -0.057 0.000 2.401 258 K HA 0.121 4.441 4.320 0.000 0.000 0.278 258 K C 0.426 176.953 176.600 -0.121 0.000 1.018 258 K CA -0.402 55.845 56.287 -0.067 0.000 0.981 258 K CB 0.991 33.467 32.500 -0.040 0.000 0.933 258 K HN -0.064 nan 8.250 nan 0.000 0.477 259 N N 2.960 121.571 118.700 -0.148 0.000 2.036 259 N HA -0.302 4.438 4.740 0.000 0.000 0.199 259 N C 1.094 176.367 175.510 -0.396 0.000 1.036 259 N CA 2.345 55.241 53.050 -0.256 0.000 0.870 259 N CB -0.858 37.503 38.487 -0.210 0.000 1.055 259 N HN 0.908 nan 8.380 nan 0.000 0.436 260 N N 0.224 118.784 118.700 -0.233 0.000 2.626 260 N HA -0.060 4.680 4.740 0.000 0.000 0.193 260 N C 1.040 176.589 175.510 0.065 0.000 1.213 260 N CA 0.671 53.638 53.050 -0.138 0.000 0.914 260 N CB 0.012 38.510 38.487 0.018 0.000 0.994 260 N HN 0.237 nan 8.380 nan 0.000 0.447 261 S N -0.207 115.477 115.700 -0.027 0.000 2.486 261 S HA 0.040 4.510 4.470 0.000 0.000 0.220 261 S C 0.625 175.348 174.600 0.204 0.000 1.011 261 S CA -0.309 57.946 58.200 0.091 0.000 0.921 261 S CB -0.611 62.584 63.200 -0.008 0.000 0.785 261 S HN 0.354 nan 8.310 nan 0.000 0.517 262 F N 1.226 121.112 119.950 -0.106 0.000 2.914 262 F HA -0.211 4.316 4.527 0.000 0.000 0.304 262 F C 1.046 176.711 175.800 -0.225 0.000 0.712 262 F CA 0.505 58.429 58.000 -0.125 0.000 1.211 262 F CB -2.517 36.429 39.000 -0.091 0.000 1.515 262 F HN 0.239 nan 8.300 nan 0.000 0.350 263 N N 0.660 119.224 118.700 -0.227 0.000 2.244 263 N HA -0.099 4.641 4.740 0.000 0.000 0.183 263 N C 1.790 177.026 175.510 -0.456 0.000 1.016 263 N CA 1.444 54.121 53.050 -0.622 0.000 0.866 263 N CB -0.174 37.875 38.487 -0.730 0.000 0.980 263 N HN 0.515 nan 8.380 nan 0.000 0.430 264 K N 0.678 120.941 120.400 -0.228 0.000 2.063 264 K HA -0.142 4.178 4.320 0.000 0.000 0.208 264 K C 1.132 177.695 176.600 -0.061 0.000 1.048 264 K CA 1.698 57.917 56.287 -0.113 0.000 0.928 264 K CB -0.084 32.356 32.500 -0.101 0.000 0.713 264 K HN 0.274 nan 8.250 nan 0.000 0.442 265 D N -0.276 120.087 120.400 -0.061 0.000 2.149 265 D HA -0.065 4.576 4.640 0.000 0.000 0.201 265 D C 1.846 178.156 176.300 0.016 0.000 0.972 265 D CA 0.795 54.798 54.000 0.005 0.000 0.835 265 D CB 0.091 40.935 40.800 0.072 0.000 0.966 265 D HN 0.098 nan 8.370 nan 0.000 0.476 266 R N 0.673 121.146 120.500 -0.045 0.000 2.092 266 R HA 0.062 4.403 4.340 0.000 0.000 0.231 266 R C 2.274 178.659 176.300 0.142 0.000 1.119 266 R CA 1.014 57.117 56.100 0.006 0.000 0.970 266 R CB -0.254 29.996 30.300 -0.084 0.000 0.864 266 R HN 0.135 nan 8.270 nan 0.000 0.440 267 A N 1.282 124.215 122.820 0.189 0.000 1.902 267 A HA -0.171 4.150 4.320 0.000 0.000 0.217 267 A C 2.080 179.888 177.584 0.372 0.000 1.181 267 A CA 1.119 53.471 52.037 0.526 0.000 0.623 267 A CB -0.451 18.814 19.000 0.442 0.000 0.818 267 A HN 0.169 nan 8.150 nan 0.000 0.443 268 L N -0.263 121.074 121.223 0.191 0.000 2.017 268 L HA -0.131 4.210 4.340 0.000 0.000 0.208 268 L C 2.523 179.464 176.870 0.118 0.000 1.073 268 L CA 1.711 56.633 54.840 0.135 0.000 0.745 268 L CB -0.362 41.731 42.059 0.055 0.000 0.894 268 L HN 0.206 nan 8.230 nan 0.000 0.432 269 V N -0.812 119.156 119.914 0.090 0.000 2.358 269 V HA -0.215 3.906 4.120 0.000 0.000 0.246 269 V C 2.524 178.689 176.094 0.118 0.000 1.047 269 V CA 1.492 63.838 62.300 0.077 0.000 1.035 269 V CB -0.644 31.215 31.823 0.060 0.000 0.658 269 V HN 0.417 nan 8.190 nan 0.000 0.452 270 E N 0.022 120.262 120.200 0.068 0.000 2.106 270 E HA -0.170 4.180 4.350 0.000 0.000 0.192 270 E C 2.092 178.821 176.600 0.215 0.000 0.984 270 E CA 0.941 57.322 56.400 -0.031 0.000 0.806 270 E CB -0.438 28.796 29.700 -0.778 0.000 0.750 270 E HN 0.467 nan 8.360 nan 0.000 0.458 271 L N 1.749 123.202 121.223 0.384 0.000 2.141 271 L HA -0.071 4.269 4.340 0.000 0.000 0.209 271 L C 1.536 178.594 176.870 0.314 0.000 1.094 271 L CA 1.579 56.728 54.840 0.514 0.000 0.763 271 L CB -0.477 41.848 42.059 0.443 0.000 0.908 271 L HN 0.010 nan 8.230 nan 0.000 0.437 272 N N -1.593 117.233 118.700 0.209 0.000 2.300 272 N HA -0.203 4.537 4.740 0.000 0.000 0.179 272 N C 1.812 177.422 175.510 0.166 0.000 1.016 272 N CA 1.255 54.374 53.050 0.115 0.000 0.876 272 N CB -0.173 38.322 38.487 0.014 0.000 0.979 272 N HN 0.494 nan 8.380 nan 0.000 0.432 273 Y N 2.028 122.384 120.300 0.095 0.000 2.181 273 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 273 Y C 2.350 178.328 175.900 0.131 0.000 1.146 273 Y CA 1.678 59.848 58.100 0.116 0.000 1.164 273 Y CB -0.306 38.172 38.460 0.030 0.000 0.982 273 Y HN 0.025 nan 8.280 nan 0.000 0.515 274 A N -0.291 122.628 122.820 0.164 0.000 1.845 274 A HA -0.176 4.144 4.320 0.000 0.000 0.215 274 A C 2.332 179.995 177.584 0.132 0.000 1.195 274 A CA 2.229 54.334 52.037 0.115 0.000 0.616 274 A CB -1.421 17.774 19.000 0.325 0.000 0.832 274 A HN 0.330 nan 8.150 nan 0.000 0.443 275 V N -1.317 118.695 119.914 0.164 0.000 2.324 275 V HA -0.316 3.804 4.120 0.000 0.000 0.250 275 V C 2.365 178.484 176.094 0.041 0.000 1.060 275 V CA 2.351 64.727 62.300 0.127 0.000 1.042 275 V CB -1.039 30.792 31.823 0.014 0.000 0.650 275 V HN 0.696 nan 8.190 nan 0.000 0.450 276 Y N 0.461 120.671 120.300 -0.149 0.000 2.114 276 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 276 Y C 2.696 178.409 175.900 -0.312 0.000 1.143 276 Y CA 2.147 60.075 58.100 -0.285 0.000 1.135 276 Y CB -0.326 37.907 38.460 -0.377 0.000 0.980 276 Y HN 0.357 nan 8.280 nan 0.000 0.499 277 H N -1.394 117.647 119.070 -0.049 0.000 2.529 277 H HA 0.004 4.561 4.556 0.000 0.000 0.277 277 H C 2.284 177.579 175.328 -0.054 0.000 0.999 277 H CA 1.043 57.031 56.048 -0.100 0.000 1.256 277 H CB 0.089 29.697 29.762 -0.256 0.000 1.402 277 H HN 0.347 nan 8.280 nan 0.000 0.566 278 S N 0.528 116.284 115.700 0.093 0.000 2.355 278 S HA -0.099 4.372 4.470 0.000 0.000 0.222 278 S C 1.839 176.476 174.600 0.060 0.000 1.031 278 S CA 0.751 59.010 58.200 0.098 0.000 0.993 278 S CB -0.276 63.014 63.200 0.150 0.000 0.859 278 S HN 0.190 nan 8.310 nan 0.000 0.453 279 F N 1.799 121.658 119.950 -0.152 0.000 2.134 279 F HA -0.032 4.495 4.527 0.000 0.000 0.299 279 F C 2.313 177.998 175.800 -0.193 0.000 1.097 279 F CA 1.091 58.986 58.000 -0.174 0.000 1.264 279 F CB -0.409 38.442 39.000 -0.248 0.000 1.001 279 F HN 0.008 nan 8.300 nan 0.000 0.479 280 K N 0.620 120.976 120.400 -0.075 0.000 2.063 280 K HA -0.199 4.121 4.320 0.000 0.000 0.208 280 K C 2.051 178.628 176.600 -0.038 0.000 1.048 280 K CA 1.350 57.572 56.287 -0.109 0.000 0.928 280 K CB -0.334 32.081 32.500 -0.142 0.000 0.713 280 K HN 0.088 nan 8.250 nan 0.000 0.442 281 K N 0.333 120.728 120.400 -0.010 0.000 2.147 281 K HA -0.118 4.202 4.320 0.000 0.000 0.205 281 K C 0.917 177.499 176.600 -0.030 0.000 1.049 281 K CA 1.297 57.584 56.287 -0.001 0.000 0.936 281 K CB 0.172 32.683 32.500 0.020 0.000 0.722 281 K HN 0.056 nan 8.250 nan 0.000 0.446 282 E N -0.535 119.627 120.200 -0.064 0.000 2.479 282 E HA 0.034 4.384 4.350 0.000 0.000 0.193 282 E C 0.639 177.187 176.600 -0.086 0.000 1.049 282 E CA 0.679 57.024 56.400 -0.091 0.000 0.870 282 E CB 0.732 30.336 29.700 -0.160 0.000 0.944 282 E HN 0.554 nan 8.360 nan 0.000 0.492 283 G N 1.344 110.103 108.800 -0.070 0.000 2.198 283 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 283 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 283 G C 0.179 175.040 174.900 -0.065 0.000 1.042 283 G CA 0.395 45.458 45.100 -0.062 0.000 0.791 283 G HN 0.147 nan 8.290 nan 0.000 0.502 284 V N 0.811 120.687 119.914 -0.062 0.000 2.435 284 V HA 0.564 4.684 4.120 0.000 0.000 0.290 284 V C 1.014 177.140 176.094 0.053 0.000 1.030 284 V CA -0.322 61.974 62.300 -0.006 0.000 0.881 284 V CB 1.768 33.547 31.823 -0.073 0.000 0.983 284 V HN 0.422 nan 8.190 nan 0.000 0.445 285 S N 5.280 120.977 115.700 -0.006 0.000 2.552 285 S HA 0.482 4.952 4.470 0.000 0.000 0.289 285 S C -0.238 174.320 174.600 -0.069 0.000 1.304 285 S CA 0.256 58.359 58.200 -0.161 0.000 1.063 285 S CB 0.068 63.059 63.200 -0.349 0.000 0.848 285 S HN 0.637 nan 8.310 nan 0.000 0.499 286 I N 2.419 122.849 120.570 -0.234 0.000 2.828 286 I HA 0.504 4.675 4.170 0.000 0.000 0.295 286 I C -1.608 174.428 176.117 -0.135 0.000 1.459 286 I CA -0.625 60.562 61.300 -0.187 0.000 1.015 286 I CB 1.659 39.393 38.000 -0.443 0.000 1.345 286 I HN 0.468 nan 8.210 nan 0.000 0.449 287 V N 5.331 125.307 119.914 0.103 0.000 2.735 287 V HA 0.506 4.626 4.120 0.000 0.000 0.310 287 V C -1.136 175.149 176.094 0.318 0.000 1.061 287 V CA -0.273 62.179 62.300 0.253 0.000 0.913 287 V CB 2.320 34.326 31.823 0.306 0.000 1.005 287 V HN 0.879 nan 8.190 nan 0.000 0.428 288 D N 2.479 123.071 120.400 0.320 0.000 2.329 288 D HA 0.203 4.843 4.640 0.000 0.000 0.246 288 D C 1.146 177.546 176.300 0.167 0.000 1.111 288 D CA 0.509 54.623 54.000 0.190 0.000 0.941 288 D CB 0.633 41.362 40.800 -0.117 0.000 1.169 288 D HN 0.833 nan 8.370 nan 0.000 0.441 289 H N 0.061 119.139 119.070 0.012 0.000 2.319 289 H HA -0.167 4.389 4.556 0.000 0.000 0.297 289 H C 1.615 176.955 175.328 0.020 0.000 1.097 289 H CA 1.145 57.198 56.048 0.008 0.000 1.285 289 H CB -0.276 29.472 29.762 -0.023 0.000 1.368 289 H HN 0.305 nan 8.280 nan 0.000 0.495 290 L N 0.378 121.240 121.223 -0.603 0.000 2.093 290 L HA -0.112 4.228 4.340 0.000 0.000 0.208 290 L C 2.487 179.292 176.870 -0.109 0.000 1.085 290 L CA 1.526 56.148 54.840 -0.362 0.000 0.755 290 L CB -0.548 41.243 42.059 -0.448 0.000 0.904 290 L HN 0.428 nan 8.230 nan 0.000 0.435 291 T N 0.080 114.593 114.554 -0.067 0.000 2.821 291 T HA -0.098 4.252 4.350 0.000 0.000 0.267 291 T C 2.035 176.808 174.700 0.121 0.000 1.046 291 T CA 1.215 63.338 62.100 0.039 0.000 1.139 291 T CB -0.124 68.780 68.868 0.059 0.000 0.871 291 T HN 0.423 nan 8.240 nan 0.000 0.454 292 A N 1.363 124.267 122.820 0.140 0.000 1.933 292 A HA 0.178 4.498 4.320 0.000 0.000 0.218 292 A C 2.574 180.272 177.584 0.191 0.000 1.175 292 A CA 1.709 53.870 52.037 0.206 0.000 0.628 292 A CB -0.910 18.203 19.000 0.188 0.000 0.814 292 A HN 0.500 nan 8.150 nan 0.000 0.444 293 A N -0.731 122.165 122.820 0.128 0.000 2.014 293 A HA -0.034 4.286 4.320 0.000 0.000 0.218 293 A C 2.027 179.742 177.584 0.218 0.000 1.163 293 A CA 2.021 54.151 52.037 0.155 0.000 0.652 293 A CB -0.277 18.773 19.000 0.083 0.000 0.808 293 A HN 0.393 nan 8.150 nan 0.000 0.449 294 K N 0.116 120.611 120.400 0.158 0.000 2.103 294 K HA -0.051 4.269 4.320 0.000 0.000 0.204 294 K C 2.074 178.771 176.600 0.162 0.000 1.052 294 K CA 1.513 57.886 56.287 0.144 0.000 0.945 294 K CB -0.269 32.289 32.500 0.096 0.000 0.722 294 K HN 0.611 nan 8.250 nan 0.000 0.443 295 Q N -1.253 118.660 119.800 0.189 0.000 2.167 295 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 295 Q C 1.644 177.763 176.000 0.197 0.000 0.970 295 Q CA 1.177 57.080 55.803 0.167 0.000 0.855 295 Q CB -0.148 28.724 28.738 0.224 0.000 0.911 295 Q HN 0.267 nan 8.270 nan 0.000 0.438 296 F N 1.774 121.796 119.950 0.120 0.000 2.293 296 F HA -0.101 4.426 4.527 0.000 0.000 0.300 296 F C 1.717 177.648 175.800 0.217 0.000 1.086 296 F CA 1.134 59.233 58.000 0.166 0.000 1.375 296 F CB 0.171 39.249 39.000 0.130 0.000 1.045 296 F HN 0.025 nan 8.300 nan 0.000 0.516 297 E N 0.158 120.468 120.200 0.183 0.000 2.072 297 E HA -0.196 4.154 4.350 0.000 0.000 0.191 297 E C 2.349 178.947 176.600 -0.002 0.000 0.985 297 E CA 1.363 57.817 56.400 0.090 0.000 0.801 297 E CB -0.271 29.506 29.700 0.127 0.000 0.750 297 E HN 0.426 nan 8.360 nan 0.000 0.452 298 L N 0.199 121.436 121.223 0.024 0.000 2.046 298 L HA -0.161 4.180 4.340 0.000 0.000 0.208 298 L C 2.466 179.315 176.870 -0.034 0.000 1.077 298 L CA 1.053 55.888 54.840 -0.008 0.000 0.747 298 L CB -0.512 41.547 42.059 -0.000 0.000 0.896 298 L HN 0.170 nan 8.230 nan 0.000 0.432 299 F N 1.368 121.198 119.950 -0.199 0.000 2.091 299 F HA -0.284 4.243 4.527 0.000 0.000 0.299 299 F C 2.485 178.124 175.800 -0.268 0.000 1.103 299 F CA 1.818 59.670 58.000 -0.246 0.000 1.228 299 F CB -0.039 38.756 39.000 -0.342 0.000 0.984 299 F HN 0.068 nan 8.300 nan 0.000 0.477 300 E N -0.093 119.815 120.200 -0.486 0.000 2.153 300 E HA -0.206 4.144 4.350 0.000 0.000 0.194 300 E C 2.287 178.694 176.600 -0.322 0.000 0.988 300 E CA 0.772 56.883 56.400 -0.482 0.000 0.811 300 E CB -0.160 29.372 29.700 -0.280 0.000 0.746 300 E HN 0.443 nan 8.360 nan 0.000 0.466 301 R N 0.654 121.026 120.500 -0.213 0.000 2.073 301 R HA -0.039 4.301 4.340 0.000 0.000 0.229 301 R C 1.922 178.129 176.300 -0.154 0.000 1.120 301 R CA 0.772 56.786 56.100 -0.143 0.000 0.967 301 R CB -0.317 29.933 30.300 -0.084 0.000 0.862 301 R HN 0.178 nan 8.270 nan 0.000 0.436 302 N N 0.894 119.491 118.700 -0.172 0.000 2.106 302 N HA -0.130 4.610 4.740 0.000 0.000 0.188 302 N C 1.619 177.015 175.510 -0.190 0.000 1.029 302 N CA 0.997 53.967 53.050 -0.133 0.000 0.848 302 N CB -0.179 38.268 38.487 -0.067 0.000 1.007 302 N HN 0.168 nan 8.380 nan 0.000 0.423 303 E N 1.012 120.988 120.200 -0.373 0.000 2.153 303 E HA -0.077 4.274 4.350 0.000 0.000 0.194 303 E C 1.821 178.271 176.600 -0.250 0.000 0.988 303 E CA 0.711 56.871 56.400 -0.400 0.000 0.811 303 E CB -0.236 29.047 29.700 -0.695 0.000 0.746 303 E HN 0.331 nan 8.360 nan 0.000 0.466 304 A N 0.833 123.522 122.820 -0.219 0.000 1.898 304 A HA -0.197 4.123 4.320 0.000 0.000 0.216 304 A C 2.109 179.630 177.584 -0.106 0.000 1.181 304 A CA 1.406 53.355 52.037 -0.148 0.000 0.620 304 A CB -0.390 18.532 19.000 -0.131 0.000 0.819 304 A HN 0.096 nan 8.150 nan 0.000 0.442 305 Q N -0.431 119.311 119.800 -0.097 0.000 2.437 305 Q HA -0.037 4.304 4.340 0.000 0.000 0.210 305 Q C 1.534 177.506 176.000 -0.047 0.000 0.972 305 Q CA 0.985 56.750 55.803 -0.063 0.000 0.903 305 Q CB 0.021 28.727 28.738 -0.053 0.000 0.967 305 Q HN 0.683 nan 8.270 nan 0.000 0.486 306 Q N -2.063 117.700 119.800 -0.062 0.000 2.247 306 Q HA 0.234 4.574 4.340 0.000 0.000 0.211 306 Q C 0.606 176.577 176.000 -0.047 0.000 0.861 306 Q CA 0.484 56.265 55.803 -0.036 0.000 0.949 306 Q CB 1.179 29.896 28.738 -0.034 0.000 1.115 306 Q HN 0.417 nan 8.270 nan 0.000 0.507 307 G N 2.096 110.858 108.800 -0.063 0.000 2.162 307 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 307 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 307 G C 0.137 174.991 174.900 -0.075 0.000 0.976 307 G CA 0.161 45.225 45.100 -0.059 0.000 0.655 307 G HN 0.214 nan 8.290 nan 0.000 0.533 308 R N 0.187 120.623 120.500 -0.107 0.000 2.540 308 R HA 0.519 4.859 4.340 0.000 0.000 0.287 308 R C 0.604 176.822 176.300 -0.137 0.000 0.980 308 R CA -0.502 55.524 56.100 -0.124 0.000 0.966 308 R CB 0.792 30.993 30.300 -0.165 0.000 1.106 308 R HN 0.585 nan 8.270 nan 0.000 0.480 309 Q N 0.110 119.848 119.800 -0.104 0.000 2.221 309 Q HA 0.482 4.822 4.340 0.000 0.000 0.242 309 Q C -0.848 175.103 176.000 -0.081 0.000 0.940 309 Q CA -0.831 54.921 55.803 -0.086 0.000 0.896 309 Q CB 1.318 30.028 28.738 -0.047 0.000 1.226 309 Q HN 0.200 nan 8.270 nan 0.000 0.463 310 V N 2.173 122.061 119.914 -0.044 0.000 2.427 310 V HA 0.486 4.606 4.120 0.000 0.000 0.286 310 V C -0.034 176.169 176.094 0.183 0.000 1.034 310 V CA -0.379 61.949 62.300 0.046 0.000 0.893 310 V CB 1.250 33.102 31.823 0.048 0.000 0.982 310 V HN 1.042 nan 8.190 nan 0.000 0.452 311 T N 1.431 116.107 114.554 0.204 0.000 2.952 311 T HA 0.945 5.295 4.350 0.000 0.000 0.286 311 T C 0.021 174.898 174.700 0.294 0.000 1.024 311 T CA -0.376 61.858 62.100 0.224 0.000 1.029 311 T CB 2.083 71.021 68.868 0.117 0.000 1.094 311 T HN 1.226 nan 8.240 nan 0.000 0.515 312 G N 0.002 108.962 108.800 0.266 0.000 2.368 312 G HA2 0.477 4.437 3.960 0.000 0.000 0.293 312 G HA3 0.477 4.437 3.960 0.000 0.000 0.293 312 G C -1.945 173.023 174.900 0.114 0.000 1.467 312 G CA -1.052 44.123 45.100 0.126 0.000 0.804 312 G HN 0.790 nan 8.290 nan 0.000 0.535 313 K N 0.514 120.916 120.400 0.004 0.000 2.404 313 K HA 0.275 4.595 4.320 0.000 0.000 0.257 313 K C 0.685 177.364 176.600 0.133 0.000 1.026 313 K CA -1.040 55.304 56.287 0.095 0.000 0.951 313 K CB 0.802 33.302 32.500 0.001 0.000 1.203 313 K HN 0.581 nan 8.250 nan 0.000 0.446 314 W N 3.390 124.716 121.300 0.044 0.000 2.290 314 W HA -0.394 4.266 4.660 0.000 0.000 0.328 314 W C 2.049 178.588 176.519 0.034 0.000 1.272 314 W CA 2.967 60.325 57.345 0.022 0.000 1.262 314 W CB -0.291 29.217 29.460 0.081 0.000 1.151 314 W HN 0.698 nan 8.180 nan 0.000 0.473 315 S N -1.533 114.443 115.700 0.461 0.000 2.420 315 S HA -0.287 4.183 4.470 0.000 0.000 0.237 315 S C 1.456 176.087 174.600 0.051 0.000 1.023 315 S CA 1.550 59.922 58.200 0.287 0.000 0.991 315 S CB -1.232 62.189 63.200 0.369 0.000 0.792 315 S HN 0.482 nan 8.310 nan 0.000 0.488 316 W N 1.119 122.361 121.300 -0.098 0.000 2.630 316 W HA 0.469 5.129 4.660 0.000 0.000 0.271 316 W C 2.100 178.472 176.519 -0.246 0.000 1.244 316 W CA -0.389 56.880 57.345 -0.126 0.000 1.353 316 W CB -0.360 29.055 29.460 -0.075 0.000 1.080 316 W HN 0.228 nan 8.180 nan 0.000 0.594 317 L N 0.126 121.253 121.223 -0.161 0.000 2.156 317 L HA 0.076 4.417 4.340 0.000 0.000 0.208 317 L C 1.478 178.103 176.870 -0.407 0.000 1.095 317 L CA 0.338 54.941 54.840 -0.396 0.000 0.770 317 L CB -1.066 40.596 42.059 -0.663 0.000 0.914 317 L HN -0.182 nan 8.230 nan 0.000 0.439 318 A N 1.491 124.001 122.820 -0.516 0.000 2.409 318 A HA 0.363 4.683 4.320 0.000 0.000 0.267 318 A C -2.112 175.324 177.584 -0.248 0.000 1.127 318 A CA -1.180 50.584 52.037 -0.456 0.000 0.795 318 A CB -0.426 18.105 19.000 -0.781 0.000 1.061 318 A HN -0.025 nan 8.150 nan 0.000 0.502 319 P HA 0.203 nan 4.420 nan 0.000 0.274 319 P C -2.450 174.801 177.300 -0.083 0.000 1.237 319 P CA -1.423 61.629 63.100 -0.079 0.000 0.793 319 P CB 0.584 32.301 31.700 0.030 0.000 0.977 320 P HA 0.183 nan 4.420 nan 0.000 0.255 320 P C -0.386 176.857 177.300 -0.095 0.000 1.427 320 P CA 0.228 63.272 63.100 -0.094 0.000 0.863 320 P CB 0.067 31.699 31.700 -0.113 0.000 1.444 321 L N -0.914 120.248 121.223 -0.102 0.000 2.516 321 L HA 0.308 4.648 4.340 0.000 0.000 0.267 321 L C -0.026 176.845 176.870 0.001 0.000 0.957 321 L CA -0.037 54.728 54.840 -0.124 0.000 0.860 321 L CB 1.619 43.462 42.059 -0.360 0.000 1.265 321 L HN -0.160 nan 8.230 nan 0.000 0.403 322 S N 4.358 120.068 115.700 0.016 0.000 3.477 322 S HA -0.120 4.350 4.470 0.000 0.000 0.371 322 S C -1.514 173.082 174.600 -0.006 0.000 0.965 322 S CA 0.742 58.962 58.200 0.034 0.000 1.239 322 S CB -1.036 62.239 63.200 0.124 0.000 0.918 322 S HN 0.781 nan 8.310 nan 0.000 0.498 323 P HA -0.168 nan 4.420 nan 0.000 0.219 323 P C 1.644 178.727 177.300 -0.361 0.000 1.146 323 P CA 1.843 64.850 63.100 -0.155 0.000 0.808 323 P CB -0.604 31.037 31.700 -0.099 0.000 0.779 324 T N -2.763 111.456 114.554 -0.559 0.000 3.098 324 T HA 0.004 4.355 4.350 0.000 0.000 0.266 324 T C 1.683 176.397 174.700 0.024 0.000 1.145 324 T CA 0.467 62.261 62.100 -0.511 0.000 1.092 324 T CB -1.022 67.637 68.868 -0.349 0.000 0.908 324 T HN 0.101 nan 8.240 nan 0.000 0.526 325 L N 2.015 123.233 121.223 -0.008 0.000 2.612 325 L HA 0.226 4.566 4.340 0.000 0.000 0.230 325 L C 1.002 177.915 176.870 0.071 0.000 1.140 325 L CA -0.008 54.860 54.840 0.047 0.000 0.896 325 L CB -0.524 41.537 42.059 0.003 0.000 1.065 325 L HN 0.428 nan 8.230 nan 0.000 0.447 326 T N -4.917 109.697 114.554 0.100 0.000 2.797 326 T HA 0.165 4.515 4.350 0.000 0.000 0.279 326 T C 0.991 175.851 174.700 0.266 0.000 0.991 326 T CA -0.261 61.917 62.100 0.130 0.000 0.979 326 T CB 2.247 71.153 68.868 0.062 0.000 0.943 326 T HN -0.025 nan 8.240 nan 0.000 0.444 327 S N 2.639 118.516 115.700 0.296 0.000 2.387 327 S HA -0.225 4.246 4.470 0.000 0.000 0.230 327 S C 1.947 176.816 174.600 0.448 0.000 1.035 327 S CA 1.943 60.386 58.200 0.404 0.000 1.014 327 S CB -0.881 62.522 63.200 0.337 0.000 0.836 327 S HN 0.881 nan 8.310 nan 0.000 0.466 328 N N -0.308 118.594 118.700 0.336 0.000 2.443 328 N HA -0.195 4.545 4.740 0.000 0.000 0.184 328 N C 1.678 177.227 175.510 0.065 0.000 1.037 328 N CA 1.295 54.483 53.050 0.231 0.000 0.896 328 N CB -0.733 37.834 38.487 0.132 0.000 0.959 328 N HN 0.696 nan 8.380 nan 0.000 0.442 329 Y N 1.877 122.138 120.300 -0.064 0.000 2.373 329 Y HA -0.081 4.470 4.550 0.000 0.000 0.293 329 Y C 1.589 177.546 175.900 0.094 0.000 1.129 329 Y CA 1.241 59.285 58.100 -0.093 0.000 1.226 329 Y CB -0.251 38.028 38.460 -0.301 0.000 1.000 329 Y HN 0.156 nan 8.280 nan 0.000 0.549 330 H N 0.691 120.012 119.070 0.419 0.000 2.555 330 H HA 0.152 4.708 4.556 0.000 0.000 0.283 330 H C -0.276 175.235 175.328 0.304 0.000 1.037 330 H CA 0.829 57.087 56.048 0.350 0.000 1.169 330 H CB -0.741 29.238 29.762 0.362 0.000 1.375 330 H HN 0.532 nan 8.280 nan 0.000 0.582 331 H N -2.841 116.405 119.070 0.294 0.000 3.003 331 H HA 0.387 4.943 4.556 0.000 0.000 0.327 331 H C -0.363 175.058 175.328 0.156 0.000 1.353 331 H CA -0.734 55.393 56.048 0.132 0.000 1.142 331 H CB 0.701 30.498 29.762 0.057 0.000 1.864 331 H HN 0.098 nan 8.280 nan 0.000 0.529 332 G N -0.309 108.556 108.800 0.108 0.000 2.547 332 G HA2 0.448 4.408 3.960 0.000 0.000 0.291 332 G HA3 0.448 4.408 3.960 0.000 0.000 0.291 332 G C -1.628 173.326 174.900 0.090 0.000 1.211 332 G CA -0.477 44.682 45.100 0.099 0.000 0.950 332 G HN 0.439 nan 8.290 nan 0.000 0.504 333 Y N -1.239 119.198 120.300 0.229 0.000 2.457 333 Y HA 0.263 4.814 4.550 0.000 0.000 0.343 333 Y C -0.447 175.545 175.900 0.153 0.000 0.994 333 Y CA -0.824 57.413 58.100 0.228 0.000 1.031 333 Y CB 2.372 40.985 38.460 0.255 0.000 1.246 333 Y HN 0.589 nan 8.280 nan 0.000 0.449 334 D N 2.118 122.668 120.400 0.249 0.000 2.346 334 D HA -0.040 4.600 4.640 0.000 0.000 0.260 334 D C 0.296 176.702 176.300 0.175 0.000 1.252 334 D CA 0.511 54.609 54.000 0.162 0.000 0.895 334 D CB 0.347 41.212 40.800 0.107 0.000 1.097 334 D HN 0.632 nan 8.370 nan 0.000 0.489 335 N N 3.287 122.073 118.700 0.143 0.000 2.410 335 N HA -0.012 4.728 4.740 0.000 0.000 0.231 335 N C -0.489 175.064 175.510 0.072 0.000 1.172 335 N CA -0.280 52.836 53.050 0.110 0.000 0.849 335 N CB 0.140 38.689 38.487 0.103 0.000 1.116 335 N HN 0.340 nan 8.380 nan 0.000 0.485 336 T N 0.564 115.160 114.554 0.070 0.000 2.870 336 T HA 0.080 4.430 4.350 0.000 0.000 0.300 336 T C 0.226 174.950 174.700 0.040 0.000 0.989 336 T CA -0.112 62.020 62.100 0.053 0.000 1.139 336 T CB 1.743 70.639 68.868 0.048 0.000 0.920 336 T HN -0.133 nan 8.240 nan 0.000 0.537 337 V N 5.749 125.688 119.914 0.042 0.000 2.334 337 V HA 0.270 4.390 4.120 0.000 0.000 0.267 337 V C 0.513 176.642 176.094 0.057 0.000 1.040 337 V CA -0.507 61.811 62.300 0.029 0.000 0.866 337 V CB 0.367 32.226 31.823 0.060 0.000 1.019 337 V HN 0.739 nan 8.190 nan 0.000 0.468 338 K N 2.854 123.269 120.400 0.026 0.000 2.132 338 K HA 0.554 4.874 4.320 0.000 0.000 0.241 338 K C -0.740 175.890 176.600 0.050 0.000 1.000 338 K CA -0.827 55.482 56.287 0.037 0.000 0.911 338 K CB 1.555 34.062 32.500 0.012 0.000 1.093 338 K HN 0.684 nan 8.250 nan 0.000 0.460 339 D N 1.111 121.552 120.400 0.068 0.000 2.198 339 D HA 0.293 4.933 4.640 0.000 0.000 0.247 339 D C -2.288 174.068 176.300 0.094 0.000 1.010 339 D CA -1.977 52.072 54.000 0.082 0.000 0.880 339 D CB 1.148 42.005 40.800 0.096 0.000 1.209 339 D HN 0.129 nan 8.370 nan 0.000 0.451 340 P HA 0.245 nan 4.420 nan 0.000 0.275 340 P C -0.881 176.349 177.300 -0.117 0.000 1.266 340 P CA -0.479 62.597 63.100 -0.039 0.000 0.793 340 P CB 0.814 32.437 31.700 -0.129 0.000 1.074 341 N N -1.656 116.928 118.700 -0.193 0.000 3.261 341 N HA 0.343 5.083 4.740 0.000 0.000 0.248 341 N C -1.792 173.351 175.510 -0.610 0.000 1.498 341 N CA -0.351 52.445 53.050 -0.422 0.000 0.884 341 N CB 0.642 38.879 38.487 -0.418 0.000 1.428 341 N HN 0.119 nan 8.380 nan 0.000 0.517 342 F N 0.833 120.441 119.950 -0.569 0.000 2.450 342 F HA 0.661 5.188 4.527 0.000 0.000 0.332 342 F C -0.229 175.073 175.800 -0.830 0.000 1.093 342 F CA -0.268 57.465 58.000 -0.445 0.000 1.003 342 F CB 0.988 39.755 39.000 -0.388 0.000 1.151 342 F HN 0.217 nan 8.300 nan 0.000 0.474 343 F N 0.583 120.582 119.950 0.083 0.000 2.599 343 F HA 0.477 5.004 4.527 0.000 0.000 0.311 343 F C -0.891 174.915 175.800 0.010 0.000 1.076 343 F CA -1.419 56.548 58.000 -0.055 0.000 0.937 343 F CB 0.995 39.995 39.000 -0.002 0.000 1.282 343 F HN 0.190 nan 8.300 nan 0.000 0.460 344 Y N 0.979 121.433 120.300 0.257 0.000 2.397 344 Y HA 0.258 4.808 4.550 0.000 0.000 0.335 344 Y C 0.462 176.463 175.900 0.168 0.000 1.213 344 Y CA -0.859 57.345 58.100 0.173 0.000 1.391 344 Y CB 0.438 38.976 38.460 0.130 0.000 1.293 344 Y HN 0.309 nan 8.280 nan 0.000 0.557 345 K N 2.502 123.082 120.400 0.299 0.000 2.379 345 K HA 0.094 4.414 4.320 0.000 0.000 0.284 345 K C 0.210 176.899 176.600 0.148 0.000 1.044 345 K CA -0.594 55.802 56.287 0.181 0.000 0.974 345 K CB 0.685 33.258 32.500 0.123 0.000 0.962 345 K HN 0.418 nan 8.250 nan 0.000 0.474 346 K N 0.000 120.468 120.400 0.113 0.000 2.780 346 K HA 0.000 4.320 4.320 0.000 0.000 0.191 346 K CA 0.000 56.337 56.287 0.084 0.000 0.838 346 K CB 0.000 32.532 32.500 0.054 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543