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 1vhk_1_B DATA FIRST_RESID 2 DATA SEQUENCE QRYFIELTKX XXXXXXXXXX XXXXXXXXXX XXXXXXXXQI ICCSQDGFEA DATA SEQUENCE KCXXXXXXXX XXXCLVIEWT NENRELPIKV YIASGLPKGD KLEWIIQKGT DATA SEQUENCE ELGAHAFIPF QAARSVVXXX XXXXXXXRER WTKIAKEAAE QSYRNEVPRV DATA SEQUENCE XDVHSFQQLL QRXQDFDKCV VAYEESXXXX XXSAFSAIVS SLPKGSSLLI DATA SEQUENCE VFGPEGGLTE AEVERLTEQD GVTCGLGPRI LRTETAPLYA LSAISYQTEL DATA SEQUENCE LR 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.772 176.000 -0.381 0.000 1.003 2 Q CA 0.000 55.661 55.803 -0.237 0.000 1.022 2 Q CB 0.000 28.649 28.738 -0.148 0.000 1.108 3 R N 1.771 121.847 120.500 -0.707 0.000 2.510 3 R HA 0.596 4.936 4.340 -0.000 0.000 0.287 3 R C -1.586 174.232 176.300 -0.802 0.000 1.084 3 R CA -0.297 55.457 56.100 -0.577 0.000 0.934 3 R CB 1.171 31.280 30.300 -0.319 0.000 1.201 3 R HN 0.634 nan 8.270 nan 0.000 0.431 4 Y N 3.075 123.274 120.300 -0.168 0.000 2.477 4 Y HA 0.447 4.997 4.550 -0.000 0.000 0.347 4 Y C -0.420 175.361 175.900 -0.198 0.000 0.981 4 Y CA -0.896 57.133 58.100 -0.117 0.000 1.033 4 Y CB 1.626 40.075 38.460 -0.018 0.000 1.245 4 Y HN 0.342 nan 8.280 nan 0.000 0.455 5 F N 4.247 124.304 119.950 0.178 0.000 2.420 5 F HA 0.485 5.012 4.527 -0.000 0.000 0.352 5 F C 0.388 176.265 175.800 0.129 0.000 1.108 5 F CA -0.700 57.379 58.000 0.131 0.000 1.162 5 F CB 0.495 39.551 39.000 0.094 0.000 1.118 5 F HN 0.226 nan 8.300 nan 0.000 0.510 6 I N 0.062 120.793 120.570 0.270 0.000 2.797 6 I HA 0.470 4.640 4.170 -0.000 0.000 0.307 6 I C 0.458 176.686 176.117 0.185 0.000 1.033 6 I CA -0.907 60.507 61.300 0.190 0.000 1.071 6 I CB 1.891 39.974 38.000 0.139 0.000 1.255 6 I HN 0.454 nan 8.210 nan 0.000 0.445 7 E N 2.026 122.310 120.200 0.140 0.000 2.250 7 E HA 0.124 4.474 4.350 -0.000 0.000 0.192 7 E C 0.477 177.150 176.600 0.122 0.000 0.986 7 E CA 0.358 56.833 56.400 0.124 0.000 0.849 7 E CB 0.184 29.940 29.700 0.093 0.000 0.797 7 E HN 0.400 nan 8.360 nan 0.000 0.482 8 L N 1.906 123.201 121.223 0.120 0.000 2.514 8 L HA 0.008 4.348 4.340 -0.000 0.000 0.280 8 L C 1.233 178.193 176.870 0.151 0.000 1.223 8 L CA 0.734 55.645 54.840 0.119 0.000 0.864 8 L CB -0.412 41.714 42.059 0.113 0.000 1.118 8 L HN 0.007 nan 8.230 nan 0.000 0.494 9 T N 1.878 116.514 114.554 0.136 0.000 2.793 9 T HA 0.505 4.855 4.350 -0.000 0.000 0.299 9 T C 0.643 175.441 174.700 0.163 0.000 1.038 9 T CA 0.230 62.426 62.100 0.160 0.000 0.948 9 T CB 0.592 69.535 68.868 0.125 0.000 1.231 9 T HN 0.756 nan 8.240 nan 0.000 0.538 41 I N -1.604 118.987 120.570 0.035 0.000 3.654 41 I HA 0.752 4.922 4.170 -0.000 0.000 0.278 41 I C -0.691 175.431 176.117 0.009 0.000 1.193 41 I CA -1.548 59.789 61.300 0.062 0.000 1.087 41 I CB 1.464 39.587 38.000 0.205 0.000 1.372 41 I HN 0.527 nan 8.210 nan 0.000 0.507 42 I N 1.540 122.107 120.570 -0.006 0.000 2.466 42 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 42 I C -0.874 175.221 176.117 -0.036 0.000 1.026 42 I CA -0.316 60.959 61.300 -0.041 0.000 1.078 42 I CB 1.335 39.310 38.000 -0.042 0.000 1.249 42 I HN 0.687 nan 8.210 nan 0.000 0.429 43 C N 4.212 123.489 119.300 -0.039 0.000 2.529 43 C HA 0.665 5.125 4.460 -0.000 0.000 0.329 43 C C 0.053 175.028 174.990 -0.025 0.000 1.194 43 C CA -0.618 58.393 59.018 -0.013 0.000 1.779 43 C CB 1.992 29.742 27.740 0.016 0.000 2.322 43 C HN 0.909 nan 8.230 nan 0.000 0.500 44 C N 3.098 122.380 119.300 -0.030 0.000 2.442 44 C HA 0.628 5.088 4.460 -0.000 0.000 0.335 44 C C 0.590 175.693 174.990 0.188 0.000 1.134 44 C CA -0.307 58.730 59.018 0.032 0.000 1.344 44 C CB -0.333 27.266 27.740 -0.235 0.000 1.956 44 C HN 1.125 nan 8.230 nan 0.000 0.438 45 S N 3.824 119.694 115.700 0.285 0.000 2.580 45 S HA -0.007 4.463 4.470 -0.000 0.000 0.261 45 S C 1.120 175.877 174.600 0.262 0.000 1.366 45 S CA 0.335 58.712 58.200 0.296 0.000 0.996 45 S CB 0.526 63.953 63.200 0.378 0.000 0.902 45 S HN 0.925 nan 8.310 nan 0.000 0.566 46 Q N 0.340 120.273 119.800 0.221 0.000 2.224 46 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 46 Q C 0.690 176.770 176.000 0.133 0.000 0.970 46 Q CA 1.724 57.631 55.803 0.174 0.000 0.865 46 Q CB -0.309 28.512 28.738 0.138 0.000 0.922 46 Q HN 0.943 nan 8.270 nan 0.000 0.445 47 D N -1.830 118.656 120.400 0.143 0.000 2.328 47 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 47 D C 0.828 177.037 176.300 -0.151 0.000 1.072 47 D CA 0.699 54.742 54.000 0.072 0.000 0.850 47 D CB 0.190 41.103 40.800 0.189 0.000 0.922 47 D HN 0.349 nan 8.370 nan 0.000 0.516 48 G N -0.108 108.644 108.800 -0.080 0.000 2.142 48 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.225 48 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.225 48 G C -0.383 174.315 174.900 -0.336 0.000 1.015 48 G CA -0.464 44.525 45.100 -0.185 0.000 0.716 48 G HN 0.301 nan 8.290 nan 0.000 0.508 49 F N 1.103 121.153 119.950 0.167 0.000 2.385 49 F HA 0.505 5.032 4.527 -0.000 0.000 0.360 49 F C 0.703 176.710 175.800 0.345 0.000 1.122 49 F CA -0.754 57.372 58.000 0.211 0.000 1.090 49 F CB 1.322 40.368 39.000 0.077 0.000 1.150 49 F HN 0.216 nan 8.300 nan 0.000 0.472 50 E N 2.829 123.278 120.200 0.415 0.000 2.313 50 E HA 0.656 5.006 4.350 -0.000 0.000 0.276 50 E C -1.104 175.652 176.600 0.260 0.000 1.031 50 E CA -0.471 56.085 56.400 0.260 0.000 0.857 50 E CB 1.010 30.797 29.700 0.144 0.000 1.040 50 E HN 0.721 nan 8.360 nan 0.000 0.408 51 A N 4.445 127.262 122.820 -0.005 0.000 2.515 51 A HA 0.409 4.729 4.320 -0.000 0.000 0.298 51 A C -1.187 176.252 177.584 -0.242 0.000 1.059 51 A CA -0.831 51.015 52.037 -0.319 0.000 0.698 51 A CB 1.535 19.947 19.000 -0.979 0.000 1.289 51 A HN 0.629 nan 8.150 nan 0.000 0.404 52 K N 1.175 121.425 120.400 -0.250 0.000 2.234 52 K HA 0.562 4.882 4.320 -0.000 0.000 0.277 52 K C -0.877 175.612 176.600 -0.184 0.000 1.038 52 K CA -0.282 55.908 56.287 -0.162 0.000 0.888 52 K CB 0.419 32.850 32.500 -0.116 0.000 1.091 52 K HN 0.786 nan 8.250 nan 0.000 0.467 66 L N 2.677 123.879 121.223 -0.035 0.000 2.333 66 L HA 0.636 4.976 4.340 -0.000 0.000 0.280 66 L C -0.511 176.309 176.870 -0.085 0.000 1.004 66 L CA -0.506 54.309 54.840 -0.042 0.000 0.820 66 L CB 1.728 43.768 42.059 -0.032 0.000 1.247 66 L HN 0.554 nan 8.230 nan 0.000 0.416 67 V N 5.975 125.824 119.914 -0.108 0.000 2.381 67 V HA 0.016 4.135 4.120 -0.000 0.000 0.257 67 V C 1.248 177.221 176.094 -0.202 0.000 1.057 67 V CA 0.154 62.314 62.300 -0.234 0.000 1.013 67 V CB 0.741 32.389 31.823 -0.292 0.000 1.069 67 V HN 0.753 nan 8.190 nan 0.000 0.484 68 I N 2.426 122.875 120.570 -0.201 0.000 2.703 68 I HA 0.286 4.456 4.170 -0.000 0.000 0.259 68 I C 0.726 176.754 176.117 -0.147 0.000 1.151 68 I CA 0.657 61.878 61.300 -0.132 0.000 1.470 68 I CB 0.404 38.350 38.000 -0.089 0.000 1.112 68 I HN 0.757 nan 8.210 nan 0.000 0.437 69 E N -0.212 119.835 120.200 -0.253 0.000 2.378 69 E HA 0.242 4.592 4.350 -0.000 0.000 0.283 69 E C -2.149 174.264 176.600 -0.311 0.000 0.979 69 E CA -0.817 55.470 56.400 -0.187 0.000 0.795 69 E CB 0.179 29.841 29.700 -0.063 0.000 1.221 69 E HN 0.244 nan 8.360 nan 0.000 0.428 70 W N 3.139 124.447 121.300 0.013 0.000 2.316 70 W HA 0.251 4.911 4.660 -0.000 0.000 0.308 70 W C 1.674 178.211 176.519 0.030 0.000 1.106 70 W CA 0.139 57.501 57.345 0.029 0.000 1.262 70 W CB 1.882 31.355 29.460 0.020 0.000 1.233 70 W HN 0.807 nan 8.180 nan 0.000 0.447 71 T N -0.936 113.739 114.554 0.201 0.000 2.759 71 T HA -0.302 4.048 4.350 -0.000 0.000 0.269 71 T C 1.179 175.964 174.700 0.143 0.000 1.042 71 T CA 1.701 63.875 62.100 0.124 0.000 1.140 71 T CB -0.240 68.669 68.868 0.069 0.000 0.864 71 T HN 0.570 nan 8.240 nan 0.000 0.455 72 N N 0.459 119.281 118.700 0.204 0.000 2.965 72 N HA -0.136 4.604 4.740 -0.000 0.000 0.232 72 N C -0.807 174.778 175.510 0.125 0.000 0.913 72 N CA 1.199 54.351 53.050 0.170 0.000 0.981 72 N CB -1.489 37.071 38.487 0.121 0.000 1.077 72 N HN 0.732 nan 8.380 nan 0.000 0.589 73 E N 1.123 121.386 120.200 0.105 0.000 2.290 73 E HA 0.228 4.578 4.350 -0.000 0.000 0.277 73 E C 0.098 176.737 176.600 0.066 0.000 1.035 73 E CA -0.114 56.325 56.400 0.065 0.000 0.873 73 E CB 0.826 30.545 29.700 0.033 0.000 1.029 73 E HN 0.132 nan 8.360 nan 0.000 0.419 74 N N 2.603 121.330 118.700 0.046 0.000 2.410 74 N HA 0.184 4.924 4.740 -0.000 0.000 0.287 74 N C -0.554 174.977 175.510 0.034 0.000 1.044 74 N CA -0.375 52.696 53.050 0.035 0.000 0.881 74 N CB 1.142 39.639 38.487 0.017 0.000 1.405 74 N HN 0.360 nan 8.380 nan 0.000 0.490 75 R N 1.110 121.640 120.500 0.049 0.000 2.546 75 R HA 0.205 4.545 4.340 -0.000 0.000 0.320 75 R C -0.342 175.988 176.300 0.051 0.000 1.021 75 R CA -0.390 55.742 56.100 0.052 0.000 1.088 75 R CB 0.698 31.043 30.300 0.075 0.000 1.278 75 R HN 0.464 nan 8.270 nan 0.000 0.557 76 E N 1.175 121.399 120.200 0.040 0.000 2.390 76 E HA 0.095 4.445 4.350 -0.000 0.000 0.261 76 E C 0.090 176.700 176.600 0.017 0.000 1.076 76 E CA -0.163 56.256 56.400 0.032 0.000 0.905 76 E CB 1.101 30.814 29.700 0.021 0.000 0.984 76 E HN 0.142 nan 8.360 nan 0.000 0.427 77 L N 3.055 124.286 121.223 0.014 0.000 2.439 77 L HA 0.046 4.386 4.340 -0.000 0.000 0.269 77 L C -1.123 175.741 176.870 -0.010 0.000 1.179 77 L CA -1.375 53.469 54.840 0.006 0.000 0.828 77 L CB 0.141 42.207 42.059 0.011 0.000 1.106 77 L HN 0.309 nan 8.230 nan 0.000 0.467 78 P HA -0.070 nan 4.420 nan 0.000 0.221 78 P C -0.199 177.086 177.300 -0.025 0.000 1.145 78 P CA 1.179 64.268 63.100 -0.019 0.000 0.795 78 P CB -0.044 31.645 31.700 -0.019 0.000 0.775 79 I N -5.162 115.396 120.570 -0.020 0.000 2.740 79 I HA 0.481 4.651 4.170 -0.000 0.000 0.303 79 I C -0.522 175.584 176.117 -0.019 0.000 1.044 79 I CA -1.638 59.653 61.300 -0.015 0.000 1.064 79 I CB 2.347 40.346 38.000 -0.002 0.000 1.249 79 I HN -0.460 nan 8.210 nan 0.000 0.433 80 K N 3.680 124.074 120.400 -0.010 0.000 2.284 80 K HA 0.474 4.794 4.320 -0.000 0.000 0.287 80 K C -1.128 175.548 176.600 0.128 0.000 1.081 80 K CA -0.441 55.831 56.287 -0.025 0.000 0.910 80 K CB 1.333 33.803 32.500 -0.049 0.000 1.088 80 K HN 0.436 nan 8.250 nan 0.000 0.478 81 V N 4.872 124.815 119.914 0.048 0.000 2.347 81 V HA 0.208 4.327 4.120 -0.000 0.000 0.280 81 V C -0.815 175.277 176.094 -0.003 0.000 1.021 81 V CA -0.928 61.425 62.300 0.089 0.000 0.847 81 V CB 0.160 32.020 31.823 0.063 0.000 0.990 81 V HN 0.529 nan 8.190 nan 0.000 0.444 82 Y N 4.558 124.841 120.300 -0.028 0.000 2.341 82 Y HA 0.495 5.045 4.550 -0.000 0.000 0.340 82 Y C 0.349 176.200 175.900 -0.082 0.000 0.997 82 Y CA -1.068 56.977 58.100 -0.092 0.000 1.149 82 Y CB 1.226 39.607 38.460 -0.130 0.000 1.171 82 Y HN 0.388 nan 8.280 nan 0.000 0.494 83 I N 4.018 124.604 120.570 0.027 0.000 2.291 83 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 83 I C 0.107 176.379 176.117 0.257 0.000 1.050 83 I CA -0.501 60.916 61.300 0.194 0.000 1.245 83 I CB 0.377 38.489 38.000 0.185 0.000 1.405 83 I HN 0.646 nan 8.210 nan 0.000 0.478 84 A N 6.097 129.098 122.820 0.301 0.000 2.273 84 A HA 0.631 4.951 4.320 -0.000 0.000 0.320 84 A C 0.147 178.045 177.584 0.522 0.000 1.358 84 A CA -0.419 51.816 52.037 0.329 0.000 0.910 84 A CB 0.353 19.444 19.000 0.152 0.000 1.159 84 A HN 0.693 nan 8.150 nan 0.000 0.526 85 S N 1.839 117.751 115.700 0.354 0.000 2.482 85 S HA 0.721 5.191 4.470 -0.000 0.000 0.303 85 S C 0.332 174.766 174.600 -0.277 0.000 1.091 85 S CA -0.229 58.064 58.200 0.155 0.000 1.057 85 S CB 1.562 64.775 63.200 0.022 0.000 1.031 85 S HN 1.263 nan 8.310 nan 0.000 0.485 86 G N 2.414 110.907 108.800 -0.512 0.000 2.365 86 G HA2 0.383 4.343 3.960 -0.000 0.000 0.249 86 G HA3 0.383 4.343 3.960 -0.000 0.000 0.249 86 G C -0.126 174.522 174.900 -0.420 0.000 1.288 86 G CA -0.541 44.047 45.100 -0.853 0.000 0.887 86 G HN 0.630 nan 8.290 nan 0.000 0.524 87 L N 5.238 126.244 121.223 -0.362 0.000 2.700 87 L HA 0.102 4.442 4.340 -0.000 0.000 0.276 87 L C -1.226 175.539 176.870 -0.175 0.000 1.200 87 L CA -0.970 53.748 54.840 -0.202 0.000 0.951 87 L CB 0.200 42.197 42.059 -0.103 0.000 1.226 87 L HN 0.407 nan 8.230 nan 0.000 0.489 88 P HA 0.306 nan 4.420 nan 0.000 0.301 88 P C -0.690 176.514 177.300 -0.160 0.000 1.309 88 P CA -0.793 62.200 63.100 -0.178 0.000 0.782 88 P CB 1.322 32.884 31.700 -0.229 0.000 1.282 89 K N -0.875 119.426 120.400 -0.165 0.000 2.179 89 K HA 0.455 4.775 4.320 -0.000 0.000 0.238 89 K C 1.123 177.607 176.600 -0.194 0.000 1.033 89 K CA -0.113 56.090 56.287 -0.141 0.000 0.926 89 K CB -0.540 31.895 32.500 -0.107 0.000 1.151 89 K HN 0.743 nan 8.250 nan 0.000 0.492 90 G N 1.242 109.960 108.800 -0.136 0.000 2.672 90 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.324 90 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.324 90 G C -0.141 174.647 174.900 -0.188 0.000 1.286 90 G CA 0.775 45.792 45.100 -0.138 0.000 1.004 90 G HN 0.754 nan 8.290 nan 0.000 0.548 91 D N 0.690 120.905 120.400 -0.309 0.000 2.559 91 D HA 0.217 4.857 4.640 -0.000 0.000 0.234 91 D C 1.836 177.570 176.300 -0.943 0.000 1.226 91 D CA -0.021 53.764 54.000 -0.359 0.000 0.830 91 D CB 0.475 41.235 40.800 -0.066 0.000 1.028 91 D HN 0.510 nan 8.370 nan 0.000 0.492 92 K N 0.332 120.083 120.400 -1.081 0.000 2.103 92 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 92 K C 1.897 178.087 176.600 -0.683 0.000 1.048 92 K CA 0.712 56.269 56.287 -1.217 0.000 0.930 92 K CB 0.111 32.157 32.500 -0.757 0.000 0.716 92 K HN 0.045 nan 8.250 nan 0.000 0.444 93 L N 1.858 122.777 121.223 -0.508 0.000 2.131 93 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 93 L C 1.786 178.347 176.870 -0.514 0.000 1.092 93 L CA 1.723 56.256 54.840 -0.511 0.000 0.759 93 L CB -0.248 41.440 42.059 -0.618 0.000 0.903 93 L HN 0.147 nan 8.230 nan 0.000 0.435 94 E N -1.170 118.823 120.200 -0.345 0.000 2.051 94 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 94 E C 1.921 178.521 176.600 -0.000 0.000 0.991 94 E CA 1.635 57.959 56.400 -0.127 0.000 0.799 94 E CB -0.300 29.450 29.700 0.084 0.000 0.748 94 E HN 0.573 nan 8.360 nan 0.000 0.449 95 W N 0.699 121.906 121.300 -0.156 0.000 2.333 95 W HA -0.145 4.515 4.660 -0.000 0.000 0.316 95 W C 2.103 178.511 176.519 -0.186 0.000 1.215 95 W CA 0.476 57.738 57.345 -0.137 0.000 1.278 95 W CB -1.330 28.068 29.460 -0.103 0.000 1.154 95 W HN 0.103 nan 8.180 nan 0.000 0.486 96 I N -0.076 120.466 120.570 -0.047 0.000 2.208 96 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 96 I C 2.255 178.177 176.117 -0.324 0.000 1.097 96 I CA 1.091 62.293 61.300 -0.163 0.000 1.363 96 I CB -0.641 37.213 38.000 -0.243 0.000 1.051 96 I HN -0.159 nan 8.210 nan 0.000 0.413 97 I N 0.353 120.578 120.570 -0.575 0.000 2.179 97 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 97 I C 2.552 178.463 176.117 -0.343 0.000 1.088 97 I CA 1.517 62.260 61.300 -0.930 0.000 1.357 97 I CB -1.410 36.109 38.000 -0.801 0.000 1.051 97 I HN 0.384 nan 8.210 nan 0.000 0.409 98 Q N 0.784 120.490 119.800 -0.158 0.000 1.967 98 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 98 Q C 2.197 178.202 176.000 0.008 0.000 0.985 98 Q CA 1.852 57.633 55.803 -0.037 0.000 0.839 98 Q CB 0.089 28.826 28.738 -0.002 0.000 0.906 98 Q HN 0.191 nan 8.270 nan 0.000 0.423 99 K N -0.222 120.185 120.400 0.012 0.000 2.097 99 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 99 K C 1.803 178.447 176.600 0.073 0.000 1.049 99 K CA 1.309 57.615 56.287 0.032 0.000 0.933 99 K CB -0.678 31.837 32.500 0.023 0.000 0.717 99 K HN 0.421 nan 8.250 nan 0.000 0.442 100 G N -0.816 108.055 108.800 0.120 0.000 2.448 100 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 100 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 100 G C 1.408 176.480 174.900 0.286 0.000 1.135 100 G CA 1.134 46.380 45.100 0.243 0.000 0.784 100 G HN 0.272 nan 8.290 nan 0.000 0.543 101 T N 0.950 115.677 114.554 0.289 0.000 2.896 101 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 101 T C 2.224 176.992 174.700 0.113 0.000 1.050 101 T CA 1.372 63.596 62.100 0.208 0.000 1.140 101 T CB -0.102 68.879 68.868 0.188 0.000 0.877 101 T HN 0.746 nan 8.240 nan 0.000 0.457 102 E N 1.130 121.384 120.200 0.090 0.000 2.347 102 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 102 E C 1.479 178.119 176.600 0.068 0.000 1.008 102 E CA 0.676 57.116 56.400 0.066 0.000 0.852 102 E CB -0.311 29.415 29.700 0.044 0.000 0.783 102 E HN 0.429 nan 8.360 nan 0.000 0.505 103 L N 0.156 121.424 121.223 0.074 0.000 2.700 103 L HA 0.358 4.698 4.340 -0.000 0.000 0.234 103 L C 1.126 178.033 176.870 0.062 0.000 1.156 103 L CA 0.313 55.193 54.840 0.066 0.000 0.946 103 L CB 0.619 42.717 42.059 0.066 0.000 1.216 103 L HN 0.439 nan 8.230 nan 0.000 0.493 104 G N -0.091 108.743 108.800 0.057 0.000 2.176 104 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 104 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 104 G C 0.448 175.344 174.900 -0.006 0.000 0.986 104 G CA -0.152 44.970 45.100 0.036 0.000 0.643 104 G HN 0.439 nan 8.290 nan 0.000 0.522 105 A N -0.086 122.706 122.820 -0.047 0.000 2.546 105 A HA 0.483 4.803 4.320 -0.000 0.000 0.243 105 A C 0.991 178.404 177.584 -0.285 0.000 1.063 105 A CA 1.445 53.342 52.037 -0.234 0.000 0.757 105 A CB 0.127 18.809 19.000 -0.529 0.000 0.991 105 A HN 1.027 nan 8.150 nan 0.000 0.503 106 H N 1.369 120.190 119.070 -0.414 0.000 2.470 106 H HA 0.414 4.970 4.556 -0.000 0.000 0.289 106 H C 0.499 175.500 175.328 -0.546 0.000 1.033 106 H CA 1.601 57.391 56.048 -0.430 0.000 1.331 106 H CB 0.164 29.635 29.762 -0.485 0.000 1.414 106 H HN 1.007 nan 8.280 nan 0.000 0.545 107 A N -0.898 121.415 122.820 -0.844 0.000 2.590 107 A HA 0.444 4.763 4.320 -0.000 0.000 0.294 107 A C -1.857 175.278 177.584 -0.749 0.000 1.046 107 A CA -0.711 50.882 52.037 -0.740 0.000 0.684 107 A CB 0.184 18.821 19.000 -0.605 0.000 1.279 107 A HN 0.098 nan 8.150 nan 0.000 0.415 108 F N 0.328 120.249 119.950 -0.049 0.000 2.482 108 F HA 0.704 5.231 4.527 -0.000 0.000 0.331 108 F C 0.121 175.935 175.800 0.024 0.000 1.115 108 F CA -0.588 57.402 58.000 -0.017 0.000 0.955 108 F CB 2.060 41.012 39.000 -0.080 0.000 1.136 108 F HN 0.346 nan 8.300 nan 0.000 0.452 109 I N 5.506 126.197 120.570 0.202 0.000 2.595 109 I HA 0.247 4.417 4.170 -0.000 0.000 0.275 109 I C -2.470 173.720 176.117 0.122 0.000 1.092 109 I CA -1.988 59.357 61.300 0.076 0.000 1.145 109 I CB 1.210 39.170 38.000 -0.066 0.000 1.276 109 I HN 0.249 nan 8.210 nan 0.000 0.497 110 P HA 0.197 nan 4.420 nan 0.000 0.271 110 P C -0.949 176.490 177.300 0.232 0.000 1.216 110 P CA 0.245 63.394 63.100 0.082 0.000 0.771 110 P CB 0.511 32.194 31.700 -0.027 0.000 0.864 111 F N -0.390 119.602 119.950 0.070 0.000 2.643 111 F HA 0.530 5.057 4.527 -0.000 0.000 0.314 111 F C -0.637 175.242 175.800 0.132 0.000 1.096 111 F CA -1.432 56.647 58.000 0.132 0.000 0.953 111 F CB 1.101 40.181 39.000 0.134 0.000 1.345 111 F HN 0.015 nan 8.300 nan 0.000 0.468 112 Q N 2.274 122.253 119.800 0.298 0.000 2.314 112 Q HA 0.551 4.891 4.340 -0.000 0.000 0.257 112 Q C -0.184 175.919 176.000 0.172 0.000 0.975 112 Q CA -0.180 55.703 55.803 0.134 0.000 0.933 112 Q CB 1.445 30.280 28.738 0.162 0.000 1.195 112 Q HN 0.912 nan 8.270 nan 0.000 0.426 113 A N 2.227 124.999 122.820 -0.081 0.000 2.252 113 A HA 0.632 4.952 4.320 -0.000 0.000 0.305 113 A C 0.993 178.543 177.584 -0.057 0.000 1.097 113 A CA 0.297 52.303 52.037 -0.051 0.000 0.849 113 A CB 0.568 19.448 19.000 -0.199 0.000 1.142 113 A HN 0.792 nan 8.150 nan 0.000 0.499 114 A N 0.117 122.867 122.820 -0.116 0.000 1.902 114 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 114 A C 1.860 179.400 177.584 -0.073 0.000 1.181 114 A CA 1.451 53.424 52.037 -0.107 0.000 0.623 114 A CB -0.356 18.552 19.000 -0.152 0.000 0.818 114 A HN 0.746 nan 8.150 nan 0.000 0.443 115 R N 0.147 120.602 120.500 -0.074 0.000 2.335 115 R HA 0.191 4.531 4.340 -0.000 0.000 0.223 115 R C -0.156 176.107 176.300 -0.061 0.000 0.940 115 R CA -0.063 56.003 56.100 -0.057 0.000 1.086 115 R CB -0.002 30.270 30.300 -0.047 0.000 1.073 115 R HN 0.272 nan 8.270 nan 0.000 0.504 116 S N 0.779 116.436 115.700 -0.071 0.000 2.505 116 S HA 0.105 4.575 4.470 -0.000 0.000 0.276 116 S C 0.477 175.049 174.600 -0.046 0.000 1.274 116 S CA -0.306 57.849 58.200 -0.074 0.000 1.053 116 S CB 1.539 64.682 63.200 -0.095 0.000 0.919 116 S HN -0.039 nan 8.310 nan 0.000 0.490 117 V N 5.879 125.766 119.914 -0.045 0.000 2.525 117 V HA 0.297 4.417 4.120 -0.000 0.000 0.326 117 V C 0.016 176.096 176.094 -0.024 0.000 1.477 117 V CA 0.066 62.348 62.300 -0.031 0.000 1.579 117 V CB -0.534 31.270 31.823 -0.033 0.000 1.489 117 V HN 0.605 nan 8.190 nan 0.000 0.541 130 E N 2.228 122.312 120.200 -0.193 0.000 2.072 130 E HA -0.033 4.316 4.350 -0.000 0.000 0.191 130 E C 1.897 178.464 176.600 -0.055 0.000 0.985 130 E CA 1.445 57.795 56.400 -0.084 0.000 0.801 130 E CB -0.597 29.055 29.700 -0.082 0.000 0.750 130 E HN 0.424 nan 8.360 nan 0.000 0.452 131 R N -1.065 119.361 120.500 -0.124 0.000 2.075 131 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 131 R C 2.132 178.499 176.300 0.112 0.000 1.126 131 R CA 1.677 57.757 56.100 -0.033 0.000 0.963 131 R CB -0.377 29.880 30.300 -0.072 0.000 0.858 131 R HN 0.567 nan 8.270 nan 0.000 0.435 132 W N 0.961 122.243 121.300 -0.030 0.000 2.338 132 W HA -0.077 4.583 4.660 -0.000 0.000 0.304 132 W C 2.267 178.759 176.519 -0.044 0.000 1.212 132 W CA 1.368 58.682 57.345 -0.053 0.000 1.264 132 W CB -1.273 28.154 29.460 -0.056 0.000 1.142 132 W HN 0.117 nan 8.180 nan 0.000 0.512 133 T N 0.096 114.778 114.554 0.214 0.000 2.746 133 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 133 T C 1.869 176.612 174.700 0.071 0.000 1.039 133 T CA 1.929 64.100 62.100 0.117 0.000 1.142 133 T CB -0.144 68.774 68.868 0.084 0.000 0.866 133 T HN 0.140 nan 8.240 nan 0.000 0.444 134 K N 0.754 121.196 120.400 0.070 0.000 2.057 134 K HA -0.002 4.318 4.320 -0.000 0.000 0.206 134 K C 2.218 178.852 176.600 0.056 0.000 1.050 134 K CA 1.140 57.459 56.287 0.054 0.000 0.935 134 K CB -0.284 32.244 32.500 0.046 0.000 0.715 134 K HN 0.290 nan 8.250 nan 0.000 0.439 135 I N 1.312 121.926 120.570 0.073 0.000 2.226 135 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 135 I C 2.522 178.655 176.117 0.026 0.000 1.100 135 I CA 1.140 62.472 61.300 0.053 0.000 1.374 135 I CB -0.359 37.678 38.000 0.063 0.000 1.057 135 I HN 0.290 nan 8.210 nan 0.000 0.413 136 A N 0.908 123.742 122.820 0.024 0.000 1.841 136 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 136 A C 2.384 179.966 177.584 -0.003 0.000 1.199 136 A CA 2.190 54.241 52.037 0.023 0.000 0.621 136 A CB -0.708 18.323 19.000 0.050 0.000 0.835 136 A HN 0.344 nan 8.150 nan 0.000 0.445 137 K N -0.726 119.658 120.400 -0.026 0.000 2.044 137 K HA -0.245 4.074 4.320 -0.000 0.000 0.210 137 K C 2.136 178.758 176.600 0.036 0.000 1.049 137 K CA 1.851 58.100 56.287 -0.063 0.000 0.927 137 K CB -0.157 32.323 32.500 -0.034 0.000 0.713 137 K HN 0.498 nan 8.250 nan 0.000 0.443 138 E N 0.263 120.493 120.200 0.051 0.000 2.106 138 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 138 E C 1.757 178.383 176.600 0.043 0.000 0.984 138 E CA 1.167 57.604 56.400 0.060 0.000 0.806 138 E CB -0.070 29.657 29.700 0.046 0.000 0.750 138 E HN 0.432 nan 8.360 nan 0.000 0.458 139 A N 1.207 124.047 122.820 0.034 0.000 1.930 139 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 139 A C 2.426 180.038 177.584 0.047 0.000 1.175 139 A CA 1.916 53.969 52.037 0.027 0.000 0.627 139 A CB -0.623 18.395 19.000 0.029 0.000 0.815 139 A HN 0.343 nan 8.150 nan 0.000 0.443 140 A N -0.120 122.742 122.820 0.071 0.000 1.877 140 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 140 A C 1.888 179.633 177.584 0.269 0.000 1.186 140 A CA 1.729 53.855 52.037 0.148 0.000 0.620 140 A CB -0.622 18.378 19.000 -0.000 0.000 0.822 140 A HN 0.620 nan 8.150 nan 0.000 0.443 141 E N -0.465 119.924 120.200 0.315 0.000 2.035 141 E HA -0.250 4.100 4.350 -0.000 0.000 0.204 141 E C 2.291 178.773 176.600 -0.196 0.000 1.025 141 E CA 1.599 58.075 56.400 0.126 0.000 0.835 141 E CB -0.217 29.537 29.700 0.090 0.000 0.764 141 E HN 0.539 nan 8.360 nan 0.000 0.457 142 Q N -0.072 119.617 119.800 -0.184 0.000 2.226 142 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 142 Q C 2.168 177.931 176.000 -0.394 0.000 0.975 142 Q CA 1.552 57.175 55.803 -0.300 0.000 0.866 142 Q CB -0.122 28.531 28.738 -0.141 0.000 0.915 142 Q HN 0.282 nan 8.270 nan 0.000 0.440 143 S N -1.832 113.739 115.700 -0.216 0.000 2.556 143 S HA 0.017 4.487 4.470 -0.000 0.000 0.216 143 S C -0.135 174.482 174.600 0.028 0.000 0.970 143 S CA -0.380 57.773 58.200 -0.080 0.000 0.912 143 S CB -0.135 63.078 63.200 0.022 0.000 0.790 143 S HN 0.322 nan 8.310 nan 0.000 0.504 144 Y N 0.818 121.143 120.300 0.041 0.000 4.032 144 Y HA -0.183 4.367 4.550 -0.000 0.000 0.230 144 Y C 0.724 176.662 175.900 0.063 0.000 1.202 144 Y CA -0.099 58.011 58.100 0.018 0.000 1.878 144 Y CB -2.358 36.097 38.460 -0.007 0.000 1.586 144 Y HN 0.289 nan 8.280 nan 0.000 0.673 145 R N 0.419 121.049 120.500 0.216 0.000 2.801 145 R HA 0.165 4.505 4.340 -0.000 0.000 0.273 145 R C 0.806 177.277 176.300 0.285 0.000 1.080 145 R CA 0.179 56.413 56.100 0.224 0.000 1.197 145 R CB 0.334 30.762 30.300 0.213 0.000 1.109 145 R HN 0.400 nan 8.270 nan 0.000 0.535 146 N N -0.498 118.341 118.700 0.233 0.000 2.220 146 N HA 0.022 4.762 4.740 -0.000 0.000 0.195 146 N C -0.497 175.206 175.510 0.321 0.000 1.123 146 N CA 0.214 53.404 53.050 0.232 0.000 0.874 146 N CB 0.777 39.319 38.487 0.092 0.000 0.995 146 N HN 0.384 nan 8.380 nan 0.000 0.498 147 E N 0.651 120.997 120.200 0.244 0.000 2.314 147 E HA 0.288 4.638 4.350 -0.000 0.000 0.272 147 E C -1.362 175.165 176.600 -0.121 0.000 0.884 147 E CA -0.549 55.893 56.400 0.070 0.000 0.753 147 E CB 2.523 32.263 29.700 0.066 0.000 1.213 147 E HN -0.241 nan 8.360 nan 0.000 0.432 148 V N 5.867 125.587 119.914 -0.323 0.000 2.348 148 V HA 0.262 4.382 4.120 -0.000 0.000 0.270 148 V C -2.019 173.953 176.094 -0.203 0.000 1.037 148 V CA -1.509 60.564 62.300 -0.379 0.000 0.872 148 V CB 0.951 32.465 31.823 -0.515 0.000 1.002 148 V HN 0.515 nan 8.190 nan 0.000 0.464 149 P HA 0.146 nan 4.420 nan 0.000 0.271 149 P C -0.554 176.699 177.300 -0.079 0.000 1.216 149 P CA -0.337 62.658 63.100 -0.175 0.000 0.776 149 P CB 0.733 32.368 31.700 -0.108 0.000 0.881 150 R N 2.753 123.176 120.500 -0.128 0.000 2.368 150 R HA 0.426 4.766 4.340 -0.000 0.000 0.302 150 R C -0.988 175.379 176.300 0.112 0.000 1.002 150 R CA -0.511 55.590 56.100 0.003 0.000 0.929 150 R CB 0.692 30.979 30.300 -0.021 0.000 1.073 150 R HN 0.249 nan 8.270 nan 0.000 0.464 154 V N 2.163 122.287 119.914 0.350 0.000 2.540 154 V HA 0.244 4.364 4.120 -0.000 0.000 0.297 154 V C -0.464 175.865 176.094 0.391 0.000 1.024 154 V CA 0.675 63.199 62.300 0.373 0.000 1.105 154 V CB 0.090 32.095 31.823 0.304 0.000 0.938 154 V HN 0.462 nan 8.190 nan 0.000 0.482 155 H N 3.919 123.116 119.070 0.211 0.000 2.495 155 H HA 0.659 5.215 4.556 -0.000 0.000 0.350 155 H C 0.666 176.127 175.328 0.222 0.000 1.202 155 H CA -0.020 56.137 56.048 0.182 0.000 1.322 155 H CB 1.449 31.307 29.762 0.161 0.000 1.544 155 H HN 1.012 nan 8.280 nan 0.000 0.565 156 S N 0.324 116.193 115.700 0.283 0.000 2.707 156 S HA 0.128 4.598 4.470 -0.000 0.000 0.276 156 S C 1.270 176.059 174.600 0.314 0.000 1.179 156 S CA -0.734 57.633 58.200 0.278 0.000 0.992 156 S CB 0.580 63.884 63.200 0.174 0.000 1.030 156 S HN 0.627 nan 8.310 nan 0.000 0.554 157 F N 1.118 121.179 119.950 0.185 0.000 2.091 157 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 157 F C 2.856 178.658 175.800 0.003 0.000 1.103 157 F CA 2.248 60.299 58.000 0.086 0.000 1.228 157 F CB -0.317 38.748 39.000 0.108 0.000 0.984 157 F HN 0.731 nan 8.300 nan 0.000 0.477 158 Q N 0.636 120.444 119.800 0.013 0.000 2.045 158 Q HA -0.290 4.050 4.340 -0.000 0.000 0.206 158 Q C 2.125 178.063 176.000 -0.103 0.000 0.991 158 Q CA 2.363 58.125 55.803 -0.068 0.000 0.851 158 Q CB -0.467 28.285 28.738 0.024 0.000 0.911 158 Q HN 0.548 nan 8.270 nan 0.000 0.418 159 Q N -0.665 119.119 119.800 -0.027 0.000 2.096 159 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 159 Q C 2.013 178.031 176.000 0.031 0.000 0.982 159 Q CA 1.403 57.203 55.803 -0.006 0.000 0.850 159 Q CB -0.309 28.410 28.738 -0.032 0.000 0.901 159 Q HN 0.366 nan 8.270 nan 0.000 0.422 160 L N 0.633 121.821 121.223 -0.058 0.000 1.990 160 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 160 L C 1.926 178.613 176.870 -0.306 0.000 1.072 160 L CA 1.735 56.423 54.840 -0.254 0.000 0.755 160 L CB -0.570 41.084 42.059 -0.676 0.000 0.889 160 L HN 0.237 nan 8.230 nan 0.000 0.432 161 L N -1.077 119.895 121.223 -0.420 0.000 2.042 161 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 161 L C 2.608 179.382 176.870 -0.161 0.000 1.076 161 L CA 1.538 56.180 54.840 -0.330 0.000 0.749 161 L CB -0.522 41.328 42.059 -0.349 0.000 0.893 161 L HN 0.403 nan 8.230 nan 0.000 0.432 162 Q N -0.779 118.953 119.800 -0.113 0.000 2.291 162 Q HA -0.112 4.228 4.340 -0.000 0.000 0.205 162 Q C 1.249 177.229 176.000 -0.033 0.000 0.970 162 Q CA 0.652 56.418 55.803 -0.062 0.000 0.876 162 Q CB 0.022 28.731 28.738 -0.048 0.000 0.935 162 Q HN 0.367 nan 8.270 nan 0.000 0.455 166 D N 1.276 121.543 120.400 -0.222 0.000 2.149 166 D HA -0.023 4.617 4.640 -0.000 0.000 0.198 166 D C 0.076 176.038 176.300 -0.563 0.000 0.990 166 D CA 1.056 54.773 54.000 -0.471 0.000 0.839 166 D CB -0.080 40.226 40.800 -0.823 0.000 0.948 166 D HN 0.146 nan 8.370 nan 0.000 0.460 167 F N 1.140 121.005 119.950 -0.142 0.000 2.410 167 F HA 0.101 4.628 4.527 -0.000 0.000 0.334 167 F C 1.812 177.562 175.800 -0.084 0.000 1.134 167 F CA -0.502 57.416 58.000 -0.137 0.000 1.227 167 F CB 0.565 39.468 39.000 -0.161 0.000 1.194 167 F HN -0.253 nan 8.300 nan 0.000 0.571 168 D N 0.238 120.706 120.400 0.113 0.000 2.183 168 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 168 D C 0.501 176.836 176.300 0.059 0.000 0.969 168 D CA 1.475 55.507 54.000 0.053 0.000 0.842 168 D CB 0.154 40.975 40.800 0.036 0.000 0.957 168 D HN 0.215 nan 8.370 nan 0.000 0.484 169 K N -0.605 119.846 120.400 0.086 0.000 2.543 169 K HA 0.335 4.655 4.320 -0.000 0.000 0.255 169 K C -1.987 174.626 176.600 0.021 0.000 0.934 169 K CA -0.443 55.868 56.287 0.041 0.000 0.810 169 K CB 2.007 34.517 32.500 0.016 0.000 1.315 169 K HN -0.164 nan 8.250 nan 0.000 0.433 170 C N 3.090 122.387 119.300 -0.005 0.000 2.319 170 C HA 0.687 5.147 4.460 -0.000 0.000 0.323 170 C C -0.578 174.390 174.990 -0.036 0.000 1.277 170 C CA -0.945 58.040 59.018 -0.056 0.000 1.517 170 C CB 0.820 28.517 27.740 -0.072 0.000 2.206 170 C HN 0.509 nan 8.230 nan 0.000 0.486 171 V N 4.294 124.183 119.914 -0.041 0.000 2.459 171 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 171 V C -0.269 175.778 176.094 -0.077 0.000 1.029 171 V CA -0.335 61.963 62.300 -0.002 0.000 0.874 171 V CB 1.994 33.882 31.823 0.109 0.000 0.985 171 V HN 0.685 nan 8.190 nan 0.000 0.438 172 V N 4.386 124.271 119.914 -0.048 0.000 2.347 172 V HA 0.546 4.666 4.120 -0.000 0.000 0.280 172 V C 0.572 176.629 176.094 -0.062 0.000 1.021 172 V CA -0.681 61.572 62.300 -0.078 0.000 0.847 172 V CB 1.489 33.291 31.823 -0.035 0.000 0.990 172 V HN 0.958 nan 8.190 nan 0.000 0.444 173 A N 5.930 128.637 122.820 -0.189 0.000 2.544 173 A HA 0.622 4.942 4.320 -0.000 0.000 0.301 173 A C -0.726 176.912 177.584 0.090 0.000 1.368 173 A CA 0.128 52.086 52.037 -0.132 0.000 1.045 173 A CB -0.538 18.282 19.000 -0.300 0.000 1.129 173 A HN 0.994 nan 8.150 nan 0.000 0.540 174 Y N -0.163 120.092 120.300 -0.074 0.000 2.527 174 Y HA 0.469 5.018 4.550 -0.000 0.000 0.328 174 Y C -0.472 175.406 175.900 -0.035 0.000 1.216 174 Y CA 0.353 58.428 58.100 -0.041 0.000 1.152 174 Y CB 0.724 39.170 38.460 -0.024 0.000 1.342 174 Y HN 0.709 nan 8.280 nan 0.000 0.465 175 E N 3.732 123.661 120.200 -0.451 0.000 2.241 175 E HA 0.444 4.794 4.350 -0.000 0.000 0.263 175 E C -0.776 175.557 176.600 -0.446 0.000 0.882 175 E CA -0.179 56.038 56.400 -0.304 0.000 0.769 175 E CB 1.637 31.218 29.700 -0.198 0.000 1.185 175 E HN 0.760 nan 8.360 nan 0.000 0.415 176 E N 0.875 120.944 120.200 -0.218 0.000 2.330 176 E HA 0.088 4.438 4.350 -0.000 0.000 0.200 176 E C 1.415 177.973 176.600 -0.070 0.000 0.922 176 E CA 0.493 56.809 56.400 -0.140 0.000 0.935 176 E CB 0.567 30.281 29.700 0.023 0.000 0.917 176 E HN 0.477 nan 8.360 nan 0.000 0.491 185 A N 4.169 127.056 122.820 0.111 0.000 2.252 185 A HA 0.235 4.555 4.320 -0.000 0.000 0.207 185 A C 1.255 178.928 177.584 0.148 0.000 1.194 185 A CA 0.424 52.523 52.037 0.104 0.000 0.809 185 A CB -0.827 18.218 19.000 0.075 0.000 0.814 185 A HN 1.005 nan 8.150 nan 0.000 0.482 186 F N 1.712 121.688 119.950 0.043 0.000 2.069 186 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 186 F C 2.711 178.548 175.800 0.062 0.000 1.113 186 F CA 2.315 60.349 58.000 0.057 0.000 1.214 186 F CB -0.053 38.997 39.000 0.083 0.000 0.978 186 F HN 0.359 nan 8.300 nan 0.000 0.474 187 S N 0.706 116.506 115.700 0.166 0.000 2.382 187 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 187 S C 2.223 176.804 174.600 -0.033 0.000 1.027 187 S CA 0.755 58.975 58.200 0.033 0.000 0.991 187 S CB -1.238 62.029 63.200 0.112 0.000 0.823 187 S HN 0.476 nan 8.310 nan 0.000 0.469 188 A N 2.170 124.994 122.820 0.007 0.000 1.883 188 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 188 A C 2.201 179.759 177.584 -0.044 0.000 1.186 188 A CA 1.610 53.642 52.037 -0.007 0.000 0.624 188 A CB -0.900 18.109 19.000 0.014 0.000 0.822 188 A HN 0.521 nan 8.150 nan 0.000 0.444 189 I N -0.565 119.965 120.570 -0.067 0.000 2.142 189 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 189 I C 2.345 178.374 176.117 -0.147 0.000 1.078 189 I CA 1.395 62.639 61.300 -0.094 0.000 1.343 189 I CB -0.357 37.588 38.000 -0.092 0.000 1.046 189 I HN 0.155 nan 8.210 nan 0.000 0.405 190 V N -0.541 119.212 119.914 -0.268 0.000 2.515 190 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 190 V C 2.492 178.500 176.094 -0.143 0.000 1.058 190 V CA 1.960 64.103 62.300 -0.261 0.000 1.064 190 V CB -0.444 31.111 31.823 -0.446 0.000 0.675 190 V HN 0.391 nan 8.190 nan 0.000 0.461 191 S N -0.431 115.202 115.700 -0.112 0.000 2.423 191 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 191 S C 2.027 176.597 174.600 -0.051 0.000 1.014 191 S CA 1.567 59.728 58.200 -0.065 0.000 0.965 191 S CB -0.114 63.062 63.200 -0.042 0.000 0.785 191 S HN 0.631 nan 8.310 nan 0.000 0.495 192 S N 0.496 116.164 115.700 -0.053 0.000 2.535 192 S HA 0.354 4.824 4.470 -0.000 0.000 0.214 192 S C 0.256 174.835 174.600 -0.036 0.000 0.980 192 S CA -0.233 57.945 58.200 -0.038 0.000 0.907 192 S CB 0.127 63.308 63.200 -0.030 0.000 0.790 192 S HN 0.345 nan 8.310 nan 0.000 0.510 193 L N 3.610 124.806 121.223 -0.045 0.000 2.360 193 L HA 0.279 4.619 4.340 -0.000 0.000 0.276 193 L C -2.323 174.531 176.870 -0.027 0.000 1.121 193 L CA -1.877 52.944 54.840 -0.032 0.000 0.845 193 L CB 0.287 42.327 42.059 -0.033 0.000 1.143 193 L HN -0.008 nan 8.230 nan 0.000 0.452 194 P HA 0.072 nan 4.420 nan 0.000 0.275 194 P C -0.495 176.795 177.300 -0.017 0.000 1.228 194 P CA -0.625 62.464 63.100 -0.018 0.000 0.786 194 P CB 0.557 32.248 31.700 -0.015 0.000 0.927 195 K N 1.256 121.645 120.400 -0.019 0.000 2.550 195 K HA 0.260 4.580 4.320 -0.000 0.000 0.280 195 K C 1.599 178.187 176.600 -0.019 0.000 0.987 195 K CA 1.155 57.430 56.287 -0.019 0.000 1.048 195 K CB -0.912 31.577 32.500 -0.018 0.000 0.879 195 K HN 0.996 nan 8.250 nan 0.000 0.491 196 G N 0.767 109.553 108.800 -0.023 0.000 2.195 196 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 196 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 196 G C 0.308 175.197 174.900 -0.017 0.000 0.984 196 G CA 0.388 45.472 45.100 -0.028 0.000 0.633 196 G HN 1.169 nan 8.290 nan 0.000 0.525 197 S N -0.485 115.212 115.700 -0.005 0.000 2.624 197 S HA 0.727 5.197 4.470 -0.000 0.000 0.263 197 S C 0.281 174.912 174.600 0.051 0.000 1.287 197 S CA 0.490 58.699 58.200 0.015 0.000 0.990 197 S CB 1.936 65.143 63.200 0.011 0.000 0.950 197 S HN 0.756 nan 8.310 nan 0.000 0.561 198 S N 0.285 116.041 115.700 0.094 0.000 2.475 198 S HA 0.672 5.142 4.470 -0.000 0.000 0.298 198 S C -1.165 173.561 174.600 0.211 0.000 1.119 198 S CA -0.674 57.653 58.200 0.212 0.000 1.085 198 S CB 0.623 63.953 63.200 0.218 0.000 1.028 198 S HN 0.636 nan 8.310 nan 0.000 0.489 199 L N 4.892 126.257 121.223 0.236 0.000 2.404 199 L HA 0.648 4.988 4.340 -0.000 0.000 0.272 199 L C -1.397 175.495 176.870 0.035 0.000 0.980 199 L CA -0.592 54.317 54.840 0.114 0.000 0.836 199 L CB 1.532 43.635 42.059 0.073 0.000 1.238 199 L HN 0.590 nan 8.230 nan 0.000 0.408 200 L N 6.269 127.365 121.223 -0.213 0.000 2.289 200 L HA 0.667 5.007 4.340 -0.000 0.000 0.285 200 L C -1.032 175.722 176.870 -0.193 0.000 1.049 200 L CA 0.086 54.667 54.840 -0.431 0.000 0.804 200 L CB 1.045 42.505 42.059 -0.999 0.000 1.195 200 L HN 0.549 nan 8.230 nan 0.000 0.428 201 I N 5.825 126.334 120.570 -0.102 0.000 2.418 201 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 201 I C -0.801 175.147 176.117 -0.282 0.000 1.008 201 I CA -0.957 60.252 61.300 -0.152 0.000 1.104 201 I CB 1.889 39.871 38.000 -0.030 0.000 1.264 201 I HN 0.254 nan 8.210 nan 0.000 0.438 202 V N 6.587 126.279 119.914 -0.371 0.000 2.439 202 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 202 V C -0.578 175.277 176.094 -0.398 0.000 1.039 202 V CA -0.388 61.782 62.300 -0.217 0.000 0.913 202 V CB 1.109 32.880 31.823 -0.087 0.000 0.983 202 V HN 0.384 nan 8.190 nan 0.000 0.460 203 F N 1.927 121.992 119.950 0.192 0.000 2.529 203 F HA 0.719 5.246 4.527 -0.000 0.000 0.320 203 F C 0.854 176.716 175.800 0.103 0.000 1.118 203 F CA -0.567 57.508 58.000 0.125 0.000 0.915 203 F CB 1.781 40.824 39.000 0.072 0.000 1.161 203 F HN 0.626 nan 8.300 nan 0.000 0.445 204 G N 2.274 111.210 108.800 0.227 0.000 2.599 204 G HA2 0.540 4.500 3.960 -0.000 0.000 0.264 204 G HA3 0.540 4.500 3.960 -0.000 0.000 0.264 204 G C -2.553 172.361 174.900 0.024 0.000 1.200 204 G CA -1.201 43.956 45.100 0.096 0.000 0.896 204 G HN 0.360 nan 8.290 nan 0.000 0.536 205 P HA 0.248 nan 4.420 nan 0.000 0.312 205 P C -0.475 176.797 177.300 -0.046 0.000 1.308 205 P CA -0.572 62.477 63.100 -0.085 0.000 0.743 205 P CB 0.691 32.321 31.700 -0.117 0.000 1.364 206 E N -0.993 119.171 120.200 -0.060 0.000 2.529 206 E HA 0.305 4.655 4.350 -0.000 0.000 0.259 206 E C 1.273 177.859 176.600 -0.024 0.000 0.966 206 E CA 1.861 58.238 56.400 -0.039 0.000 0.937 206 E CB -0.909 28.762 29.700 -0.047 0.000 0.923 206 E HN 0.787 nan 8.360 nan 0.000 0.468 207 G N 1.637 110.433 108.800 -0.007 0.000 2.308 207 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.221 207 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.221 207 G C 0.669 175.583 174.900 0.022 0.000 1.032 207 G CA -0.204 44.896 45.100 0.001 0.000 0.623 207 G HN 1.422 nan 8.290 nan 0.000 0.506 208 G N -0.745 108.073 108.800 0.030 0.000 2.710 208 G HA2 0.178 4.138 3.960 -0.000 0.000 0.668 208 G HA3 0.178 4.138 3.960 -0.000 0.000 0.668 208 G C -0.088 174.846 174.900 0.057 0.000 1.320 208 G CA -0.224 44.919 45.100 0.072 0.000 0.860 208 G HN 1.231 nan 8.290 nan 0.000 0.538 209 L N -0.150 121.125 121.223 0.086 0.000 2.473 209 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 209 L C 1.477 178.306 176.870 -0.069 0.000 1.215 209 L CA 0.009 54.835 54.840 -0.024 0.000 0.823 209 L CB 0.734 42.734 42.059 -0.098 0.000 1.099 209 L HN 0.704 nan 8.230 nan 0.000 0.483 210 T N 0.039 114.506 114.554 -0.144 0.000 2.907 210 T HA 0.130 4.480 4.350 -0.000 0.000 0.284 210 T C 0.803 175.397 174.700 -0.178 0.000 1.004 210 T CA -0.557 61.472 62.100 -0.118 0.000 1.063 210 T CB 1.370 70.160 68.868 -0.130 0.000 0.992 210 T HN 0.596 nan 8.240 nan 0.000 0.483 211 E N 2.118 122.265 120.200 -0.087 0.000 2.086 211 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 211 E C 2.232 178.777 176.600 -0.091 0.000 1.012 211 E CA 1.806 58.165 56.400 -0.069 0.000 0.812 211 E CB -0.315 29.402 29.700 0.029 0.000 0.743 211 E HN 0.699 nan 8.360 nan 0.000 0.453 212 A N 0.946 123.720 122.820 -0.078 0.000 1.883 212 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 212 A C 2.058 179.594 177.584 -0.081 0.000 1.186 212 A CA 1.963 53.960 52.037 -0.066 0.000 0.624 212 A CB -0.584 18.375 19.000 -0.068 0.000 0.822 212 A HN 0.256 nan 8.150 nan 0.000 0.444 213 E N -0.548 119.551 120.200 -0.169 0.000 2.051 213 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 213 E C 2.019 178.609 176.600 -0.017 0.000 0.991 213 E CA 1.319 57.602 56.400 -0.194 0.000 0.799 213 E CB -0.279 29.170 29.700 -0.418 0.000 0.748 213 E HN 0.404 nan 8.360 nan 0.000 0.449 214 V N 1.360 121.171 119.914 -0.172 0.000 2.332 214 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 214 V C 2.334 178.389 176.094 -0.065 0.000 1.055 214 V CA 2.103 64.280 62.300 -0.204 0.000 1.038 214 V CB -0.519 31.025 31.823 -0.465 0.000 0.651 214 V HN 0.305 nan 8.190 nan 0.000 0.450 215 E N 0.047 120.223 120.200 -0.041 0.000 2.070 215 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 215 E C 2.488 179.103 176.600 0.024 0.000 1.004 215 E CA 1.513 57.912 56.400 -0.001 0.000 0.805 215 E CB -0.078 29.623 29.700 0.002 0.000 0.744 215 E HN 0.477 nan 8.360 nan 0.000 0.451 216 R N -0.253 120.286 120.500 0.064 0.000 2.148 216 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 216 R C 2.441 178.768 176.300 0.045 0.000 1.088 216 R CA 0.684 56.836 56.100 0.087 0.000 0.985 216 R CB -0.061 30.361 30.300 0.203 0.000 0.880 216 R HN 0.259 nan 8.270 nan 0.000 0.451 217 L N -0.604 120.653 121.223 0.057 0.000 2.156 217 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 217 L C 2.146 179.002 176.870 -0.024 0.000 1.095 217 L CA 1.091 55.922 54.840 -0.014 0.000 0.770 217 L CB -0.209 41.847 42.059 -0.005 0.000 0.914 217 L HN 0.088 nan 8.230 nan 0.000 0.439 218 T N -0.966 113.584 114.554 -0.007 0.000 2.904 218 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 218 T C 1.696 176.394 174.700 -0.003 0.000 1.059 218 T CA 0.946 63.044 62.100 -0.003 0.000 1.137 218 T CB -0.031 68.842 68.868 0.007 0.000 0.879 218 T HN 0.334 nan 8.240 nan 0.000 0.467 219 E N 0.918 121.117 120.200 -0.003 0.000 2.153 219 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 219 E C 1.854 178.445 176.600 -0.016 0.000 0.988 219 E CA 0.721 57.118 56.400 -0.005 0.000 0.811 219 E CB 0.080 29.779 29.700 -0.000 0.000 0.746 219 E HN 0.330 nan 8.360 nan 0.000 0.466 220 Q N 0.197 119.980 119.800 -0.028 0.000 2.247 220 Q HA -0.006 4.334 4.340 -0.000 0.000 0.205 220 Q C -0.421 175.561 176.000 -0.029 0.000 0.896 220 Q CA 0.307 56.087 55.803 -0.038 0.000 0.950 220 Q CB 0.808 29.506 28.738 -0.067 0.000 1.054 220 Q HN 0.209 nan 8.270 nan 0.000 0.482 221 D N -1.219 119.169 120.400 -0.019 0.000 2.981 221 D HA -0.118 4.522 4.640 -0.000 0.000 0.203 221 D C 0.486 176.778 176.300 -0.012 0.000 1.049 221 D CA 1.227 55.220 54.000 -0.011 0.000 1.003 221 D CB -1.246 39.549 40.800 -0.008 0.000 1.085 221 D HN 0.429 nan 8.370 nan 0.000 0.432 222 G N 0.064 108.850 108.800 -0.023 0.000 2.527 222 G HA2 0.462 4.422 3.960 -0.000 0.000 0.248 222 G HA3 0.462 4.422 3.960 -0.000 0.000 0.248 222 G C 0.157 175.054 174.900 -0.004 0.000 1.231 222 G CA -0.195 44.889 45.100 -0.026 0.000 0.838 222 G HN 0.116 nan 8.290 nan 0.000 0.570 223 V N 1.344 121.263 119.914 0.008 0.000 2.495 223 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 223 V C 0.625 176.748 176.094 0.048 0.000 1.031 223 V CA -0.712 61.606 62.300 0.031 0.000 0.871 223 V CB 1.665 33.511 31.823 0.038 0.000 0.988 223 V HN 1.035 nan 8.190 nan 0.000 0.432 224 T N 1.194 115.787 114.554 0.066 0.000 2.851 224 T HA 0.494 4.843 4.350 -0.000 0.000 0.298 224 T C -0.328 174.425 174.700 0.089 0.000 0.977 224 T CA -0.429 61.731 62.100 0.100 0.000 1.126 224 T CB 0.379 69.348 68.868 0.169 0.000 0.916 224 T HN 0.659 nan 8.240 nan 0.000 0.529 225 C N 3.000 122.346 119.300 0.077 0.000 2.608 225 C HA 0.788 5.248 4.460 -0.000 0.000 0.325 225 C C 1.072 176.054 174.990 -0.014 0.000 1.147 225 C CA -1.036 58.023 59.018 0.068 0.000 1.359 225 C CB 1.182 29.018 27.740 0.161 0.000 1.912 225 C HN 1.275 nan 8.230 nan 0.000 0.466 226 G N 1.146 109.925 108.800 -0.035 0.000 2.572 226 G HA2 0.516 4.476 3.960 -0.000 0.000 0.261 226 G HA3 0.516 4.476 3.960 -0.000 0.000 0.261 226 G C -0.498 174.296 174.900 -0.177 0.000 1.197 226 G CA -0.141 44.898 45.100 -0.101 0.000 0.870 226 G HN 0.556 nan 8.290 nan 0.000 0.548 227 L N 1.590 122.657 121.223 -0.260 0.000 3.083 227 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 227 L C 0.920 177.462 176.870 -0.547 0.000 1.307 227 L CA 0.514 55.082 54.840 -0.453 0.000 0.897 227 L CB -0.246 41.504 42.059 -0.514 0.000 1.306 227 L HN 1.270 nan 8.230 nan 0.000 0.569 228 G N 0.859 109.516 108.800 -0.239 0.000 2.663 228 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 228 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 228 G C -1.948 172.868 174.900 -0.141 0.000 1.288 228 G CA -0.272 44.734 45.100 -0.156 0.000 0.836 228 G HN 0.136 nan 8.290 nan 0.000 0.584 229 P HA 0.103 nan 4.420 nan 0.000 0.245 229 P C 0.634 177.886 177.300 -0.079 0.000 1.206 229 P CA 0.371 63.427 63.100 -0.074 0.000 0.781 229 P CB 0.270 31.944 31.700 -0.043 0.000 0.994 230 R N 0.143 120.587 120.500 -0.095 0.000 2.349 230 R HA 0.404 4.744 4.340 -0.000 0.000 0.299 230 R C -0.156 176.086 176.300 -0.096 0.000 1.027 230 R CA -1.076 54.977 56.100 -0.079 0.000 0.958 230 R CB 0.611 30.876 30.300 -0.059 0.000 1.047 230 R HN -0.096 nan 8.270 nan 0.000 0.468 231 I N 3.702 124.229 120.570 -0.071 0.000 2.505 231 I HA -0.018 4.152 4.170 -0.000 0.000 0.287 231 I C -0.296 175.786 176.117 -0.058 0.000 1.104 231 I CA 0.118 61.377 61.300 -0.067 0.000 1.387 231 I CB 0.198 38.169 38.000 -0.049 0.000 1.404 231 I HN 0.265 nan 8.210 nan 0.000 0.528 232 L N 7.849 129.030 121.223 -0.069 0.000 2.326 232 L HA 0.391 4.731 4.340 -0.000 0.000 0.278 232 L C 0.853 177.710 176.870 -0.022 0.000 1.092 232 L CA -0.082 54.726 54.840 -0.053 0.000 0.810 232 L CB 0.427 42.433 42.059 -0.088 0.000 1.153 232 L HN 0.516 nan 8.230 nan 0.000 0.439 233 R N 0.503 120.998 120.500 -0.007 0.000 2.726 233 R HA 0.079 4.419 4.340 -0.000 0.000 0.272 233 R C 1.240 177.536 176.300 -0.006 0.000 1.097 233 R CA 0.059 56.160 56.100 0.002 0.000 1.198 233 R CB 0.177 30.490 30.300 0.020 0.000 1.114 233 R HN 0.667 nan 8.270 nan 0.000 0.550 234 T N 0.443 114.987 114.554 -0.016 0.000 2.881 234 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 234 T C 1.376 176.026 174.700 -0.083 0.000 1.068 234 T CA 1.639 63.716 62.100 -0.039 0.000 1.131 234 T CB -0.018 68.816 68.868 -0.058 0.000 0.871 234 T HN 0.649 nan 8.240 nan 0.000 0.479 235 E N -0.414 119.757 120.200 -0.049 0.000 2.472 235 E HA 0.046 4.396 4.350 -0.000 0.000 0.196 235 E C 1.556 178.147 176.600 -0.015 0.000 1.033 235 E CA 0.463 56.844 56.400 -0.032 0.000 0.886 235 E CB -0.479 29.275 29.700 0.091 0.000 0.944 235 E HN 0.417 nan 8.360 nan 0.000 0.492 236 T N 0.938 115.485 114.554 -0.012 0.000 3.009 236 T HA 0.221 4.571 4.350 -0.000 0.000 0.258 236 T C 1.978 176.663 174.700 -0.025 0.000 1.063 236 T CA 0.905 63.006 62.100 0.002 0.000 1.139 236 T CB 0.051 68.931 68.868 0.019 0.000 0.890 236 T HN 0.328 nan 8.240 nan 0.000 0.471 237 A N 2.657 125.429 122.820 -0.080 0.000 1.865 237 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 237 A C 0.082 177.565 177.584 -0.168 0.000 1.191 237 A CA 1.331 53.332 52.037 -0.061 0.000 0.623 237 A CB -1.658 17.394 19.000 0.087 0.000 0.826 237 A HN 0.360 nan 8.150 nan 0.000 0.444 238 P HA -0.130 nan 4.420 nan 0.000 0.218 238 P C 1.331 178.580 177.300 -0.085 0.000 1.148 238 P CA 0.918 63.663 63.100 -0.591 0.000 0.822 238 P CB -0.209 31.089 31.700 -0.669 0.000 0.784 239 L N -2.823 118.379 121.223 -0.036 0.000 2.156 239 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 239 L C 2.606 179.533 176.870 0.094 0.000 1.095 239 L CA 1.392 56.256 54.840 0.041 0.000 0.770 239 L CB -1.170 40.908 42.059 0.033 0.000 0.914 239 L HN -0.029 nan 8.230 nan 0.000 0.439 240 Y N 1.317 121.618 120.300 0.001 0.000 2.133 240 Y HA -0.238 4.312 4.550 -0.000 0.000 0.287 240 Y C 2.650 178.591 175.900 0.070 0.000 1.134 240 Y CA 1.538 59.649 58.100 0.019 0.000 1.133 240 Y CB -0.131 38.323 38.460 -0.010 0.000 0.987 240 Y HN 0.072 nan 8.280 nan 0.000 0.502 241 A N 0.687 123.723 122.820 0.361 0.000 1.865 241 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 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