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 1fvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKWNYGVFF VNFYNKGQQE PSKTMNNALE TLRIIDEDTS IYDVINIDDH DATA SEQUENCE YLVKKDSEDK KLAPFITLGE KLYVLATSEN TVDIAAKYAL PLVFKWDDIN DATA SEQUENCE EERLKLLSFY NASASKYNKN IDLVRHQLML HVNVNEAETV AKEELKLYIE DATA SEQUENCE NYVACTQPSN FNGSIDSIIQ SNVTGSYKDC LSYVANLAGK FDNTVDFLLC DATA SEQUENCE FESMQDQNKK KSVMIDLNNQ VIKFRQDNNL I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 N N 0.787 119.593 118.700 0.177 0.000 1.862 2 N HA 0.032 4.772 4.740 -0.000 0.000 0.235 2 N C 0.031 175.719 175.510 0.298 0.000 1.398 2 N CA -0.017 53.180 53.050 0.245 0.000 0.779 2 N CB 0.879 39.460 38.487 0.156 0.000 1.086 2 N HN 0.278 nan 8.380 nan 0.000 0.490 3 K N 1.000 121.544 120.400 0.239 0.000 2.297 3 K HA 0.160 4.480 4.320 -0.000 0.000 0.286 3 K C -1.186 175.611 176.600 0.329 0.000 1.053 3 K CA -0.480 55.935 56.287 0.213 0.000 0.940 3 K CB 0.376 32.960 32.500 0.141 0.000 1.019 3 K HN -0.028 nan 8.250 nan 0.000 0.475 4 W N 4.154 125.415 121.300 -0.065 0.000 2.316 4 W HA 0.298 4.958 4.660 -0.000 0.000 0.308 4 W C 0.362 176.596 176.519 -0.476 0.000 1.106 4 W CA -1.210 55.955 57.345 -0.300 0.000 1.262 4 W CB -0.009 29.247 29.460 -0.339 0.000 1.233 4 W HN 0.576 nan 8.180 nan 0.000 0.447 5 N N 1.840 120.422 118.700 -0.196 0.000 2.483 5 N HA 0.283 5.023 4.740 -0.000 0.000 0.269 5 N C -1.574 173.718 175.510 -0.363 0.000 1.209 5 N CA -0.130 52.825 53.050 -0.158 0.000 0.969 5 N CB 0.968 39.432 38.487 -0.038 0.000 1.173 5 N HN 0.233 nan 8.380 nan 0.000 0.475 6 Y N -0.637 119.748 120.300 0.142 0.000 2.442 6 Y HA 0.522 5.072 4.550 -0.000 0.000 0.344 6 Y C 0.703 176.715 175.900 0.188 0.000 0.976 6 Y CA -0.707 57.507 58.100 0.190 0.000 1.040 6 Y CB 2.078 40.641 38.460 0.172 0.000 1.228 6 Y HN 0.522 nan 8.280 nan 0.000 0.451 7 G N 0.786 109.807 108.800 0.368 0.000 2.818 7 G HA2 0.733 4.693 3.960 -0.000 0.000 0.286 7 G HA3 0.733 4.693 3.960 -0.000 0.000 0.286 7 G C -1.819 173.238 174.900 0.262 0.000 1.364 7 G CA -0.913 44.352 45.100 0.276 0.000 0.938 7 G HN 0.450 nan 8.290 nan 0.000 0.490 8 V N -0.211 119.781 119.914 0.130 0.000 2.962 8 V HA 0.822 4.942 4.120 -0.000 0.000 0.313 8 V C -0.909 175.126 176.094 -0.099 0.000 1.099 8 V CA -0.583 61.658 62.300 -0.098 0.000 0.971 8 V CB 1.669 33.347 31.823 -0.242 0.000 1.028 8 V HN 0.911 nan 8.190 nan 0.000 0.430 9 F N 1.506 121.192 119.950 -0.440 0.000 2.643 9 F HA 0.924 5.451 4.527 -0.000 0.000 0.314 9 F C -1.977 173.513 175.800 -0.517 0.000 1.096 9 F CA -1.441 56.363 58.000 -0.327 0.000 0.953 9 F CB 1.719 40.648 39.000 -0.118 0.000 1.345 9 F HN 0.293 nan 8.300 nan 0.000 0.468 10 F N 1.830 121.865 119.950 0.142 0.000 2.578 10 F HA 0.641 5.168 4.527 -0.000 0.000 0.311 10 F C 0.111 176.109 175.800 0.330 0.000 1.094 10 F CA -1.245 56.813 58.000 0.096 0.000 0.923 10 F CB 1.749 40.814 39.000 0.109 0.000 1.230 10 F HN 0.641 nan 8.300 nan 0.000 0.450 11 V N -0.137 120.125 119.914 0.579 0.000 3.596 11 V HA 0.563 4.682 4.120 -0.000 0.000 0.288 11 V C -0.614 175.724 176.094 0.407 0.000 1.021 11 V CA -0.454 62.158 62.300 0.520 0.000 1.020 11 V CB 1.508 33.678 31.823 0.578 0.000 1.243 11 V HN 0.854 nan 8.190 nan 0.000 0.433 12 N N 0.281 119.192 118.700 0.352 0.000 2.609 12 N HA 0.515 5.255 4.740 -0.000 0.000 0.268 12 N C -1.625 173.988 175.510 0.172 0.000 1.106 12 N CA -0.358 52.807 53.050 0.193 0.000 0.823 12 N CB 0.754 39.292 38.487 0.086 0.000 1.263 12 N HN 0.768 nan 8.380 nan 0.000 0.533 13 F N 1.884 121.811 119.950 -0.039 0.000 2.686 13 F HA 0.446 4.973 4.527 -0.000 0.000 0.311 13 F C -1.411 174.319 175.800 -0.116 0.000 1.128 13 F CA -0.724 57.178 58.000 -0.163 0.000 0.946 13 F CB 1.110 40.042 39.000 -0.113 0.000 1.336 13 F HN 0.146 nan 8.300 nan 0.000 0.457 14 Y N 3.411 123.899 120.300 0.313 0.000 2.327 14 Y HA 0.221 4.771 4.550 -0.000 0.000 0.336 14 Y C 0.265 176.317 175.900 0.254 0.000 1.035 14 Y CA -1.353 56.870 58.100 0.206 0.000 1.165 14 Y CB 0.262 38.765 38.460 0.072 0.000 1.181 14 Y HN 0.556 nan 8.280 nan 0.000 0.494 15 N N 2.454 121.347 118.700 0.323 0.000 2.584 15 N HA -0.239 4.501 4.740 -0.000 0.000 0.291 15 N C -0.913 174.658 175.510 0.100 0.000 1.203 15 N CA 0.314 53.471 53.050 0.177 0.000 0.735 15 N CB -0.361 38.203 38.487 0.128 0.000 0.936 15 N HN 0.538 nan 8.380 nan 0.000 0.549 16 K N 1.017 121.450 120.400 0.055 0.000 2.219 16 K HA 0.345 4.665 4.320 -0.000 0.000 0.258 16 K C 1.729 178.301 176.600 -0.047 0.000 1.008 16 K CA 0.493 56.686 56.287 -0.157 0.000 0.928 16 K CB 0.418 32.672 32.500 -0.409 0.000 0.983 16 K HN 0.674 nan 8.250 nan 0.000 0.484 17 G N 1.726 110.472 108.800 -0.090 0.000 2.698 17 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.337 17 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.337 17 G C 0.723 175.643 174.900 0.032 0.000 1.286 17 G CA 0.680 45.799 45.100 0.031 0.000 1.000 17 G HN 0.611 nan 8.290 nan 0.000 0.547 18 Q N 0.787 120.622 119.800 0.057 0.000 2.387 18 Q HA 0.094 4.434 4.340 -0.000 0.000 0.212 18 Q C 1.480 177.514 176.000 0.056 0.000 0.925 18 Q CA 0.985 56.816 55.803 0.046 0.000 0.901 18 Q CB -0.278 28.482 28.738 0.037 0.000 1.020 18 Q HN 0.922 nan 8.270 nan 0.000 0.545 19 Q N 2.540 122.383 119.800 0.073 0.000 3.237 19 Q HA -0.132 4.208 4.340 -0.000 0.000 0.397 19 Q C -0.555 175.488 176.000 0.073 0.000 1.085 19 Q CA 0.460 56.310 55.803 0.078 0.000 1.207 19 Q CB -0.144 28.660 28.738 0.110 0.000 1.109 19 Q HN -0.027 nan 8.270 nan 0.000 0.476 20 E N 4.293 124.527 120.200 0.057 0.000 2.376 20 E HA 0.025 4.375 4.350 -0.000 0.000 0.266 20 E C -1.552 175.082 176.600 0.056 0.000 1.009 20 E CA -2.460 53.969 56.400 0.048 0.000 0.902 20 E CB 0.223 29.943 29.700 0.032 0.000 0.972 20 E HN 0.441 nan 8.360 nan 0.000 0.439 21 P HA -0.273 nan 4.420 nan 0.000 0.224 21 P C 0.816 178.150 177.300 0.056 0.000 1.154 21 P CA 1.812 64.947 63.100 0.059 0.000 0.868 21 P CB 0.237 31.938 31.700 0.002 0.000 0.782 22 S N -1.351 114.371 115.700 0.037 0.000 2.388 22 S HA -0.046 4.424 4.470 -0.000 0.000 0.223 22 S C 1.855 176.482 174.600 0.045 0.000 1.034 22 S CA 0.661 58.880 58.200 0.033 0.000 0.963 22 S CB -0.488 62.723 63.200 0.019 0.000 0.827 22 S HN 0.228 nan 8.310 nan 0.000 0.481 23 K N 1.312 121.742 120.400 0.050 0.000 2.026 23 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 23 K C 2.079 178.725 176.600 0.078 0.000 1.048 23 K CA 1.590 57.911 56.287 0.056 0.000 0.929 23 K CB -0.514 32.019 32.500 0.055 0.000 0.713 23 K HN 0.259 nan 8.250 nan 0.000 0.439 24 T N 1.446 116.061 114.554 0.102 0.000 2.721 24 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 24 T C 1.667 176.441 174.700 0.122 0.000 1.038 24 T CA 1.521 63.706 62.100 0.142 0.000 1.145 24 T CB -0.055 68.917 68.868 0.173 0.000 0.858 24 T HN 0.260 nan 8.240 nan 0.000 0.459 25 M N 0.367 120.019 119.600 0.088 0.000 2.236 25 M HA -0.004 4.476 4.480 -0.000 0.000 0.266 25 M C 1.948 178.266 176.300 0.028 0.000 1.070 25 M CA 1.237 56.566 55.300 0.049 0.000 1.137 25 M CB -0.458 32.166 32.600 0.040 0.000 1.378 25 M HN 0.212 nan 8.290 nan 0.000 0.426 26 N N 0.534 119.257 118.700 0.038 0.000 2.223 26 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 26 N C 1.127 176.660 175.510 0.037 0.000 1.016 26 N CA 1.420 54.487 53.050 0.029 0.000 0.863 26 N CB -0.023 38.480 38.487 0.027 0.000 0.983 26 N HN 0.299 nan 8.380 nan 0.000 0.429 27 N N 0.519 119.253 118.700 0.056 0.000 2.084 27 N HA -0.088 4.651 4.740 -0.000 0.000 0.190 27 N C 1.483 177.051 175.510 0.096 0.000 1.030 27 N CA 1.323 54.416 53.050 0.072 0.000 0.849 27 N CB -0.510 38.032 38.487 0.092 0.000 1.012 27 N HN 0.231 nan 8.380 nan 0.000 0.423 28 A N -0.050 122.825 122.820 0.092 0.000 2.015 28 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 28 A C 2.005 179.582 177.584 -0.011 0.000 1.163 28 A CA 0.788 52.869 52.037 0.073 0.000 0.646 28 A CB -0.439 18.499 19.000 -0.103 0.000 0.806 28 A HN 0.174 nan 8.150 nan 0.000 0.448 29 L N -0.816 120.402 121.223 -0.009 0.000 2.313 29 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 29 L C 2.248 179.141 176.870 0.037 0.000 1.119 29 L CA 1.272 56.107 54.840 -0.008 0.000 0.809 29 L CB -0.193 41.859 42.059 -0.012 0.000 0.933 29 L HN 0.317 nan 8.230 nan 0.000 0.449 30 E N -0.942 119.290 120.200 0.052 0.000 2.122 30 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 30 E C 1.928 178.569 176.600 0.068 0.000 0.977 30 E CA 1.291 57.721 56.400 0.049 0.000 0.820 30 E CB 0.153 29.874 29.700 0.036 0.000 0.770 30 E HN 0.413 nan 8.360 nan 0.000 0.462 31 T N 1.385 116.013 114.554 0.123 0.000 2.833 31 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 31 T C 2.026 176.835 174.700 0.182 0.000 1.054 31 T CA 0.752 62.948 62.100 0.160 0.000 1.135 31 T CB -0.036 69.042 68.868 0.349 0.000 0.869 31 T HN 0.111 nan 8.240 nan 0.000 0.466 32 L N -0.010 121.341 121.223 0.212 0.000 2.209 32 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 32 L C 2.881 179.820 176.870 0.116 0.000 1.094 32 L CA 0.564 55.521 54.840 0.195 0.000 0.790 32 L CB -0.370 41.777 42.059 0.147 0.000 0.932 32 L HN 0.110 nan 8.230 nan 0.000 0.447 33 R N 1.110 121.660 120.500 0.083 0.000 2.080 33 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 33 R C 2.297 178.636 176.300 0.064 0.000 1.137 33 R CA 1.709 57.846 56.100 0.061 0.000 0.943 33 R CB -0.282 30.043 30.300 0.042 0.000 0.846 33 R HN 0.255 nan 8.270 nan 0.000 0.431 34 I N 0.778 121.381 120.570 0.054 0.000 2.118 34 I HA -0.362 3.808 4.170 -0.000 0.000 0.241 34 I C 2.456 178.637 176.117 0.107 0.000 1.070 34 I CA 1.537 62.870 61.300 0.054 0.000 1.327 34 I CB -0.550 37.452 38.000 0.005 0.000 1.034 34 I HN 0.243 nan 8.210 nan 0.000 0.405 35 I N 0.776 121.418 120.570 0.120 0.000 2.065 35 I HA -0.432 3.738 4.170 -0.000 0.000 0.236 35 I C 2.416 178.630 176.117 0.161 0.000 1.028 35 I CA 1.877 63.290 61.300 0.189 0.000 1.299 35 I CB -0.569 37.535 38.000 0.173 0.000 1.015 35 I HN 0.344 nan 8.210 nan 0.000 0.396 36 D N 0.238 120.710 120.400 0.121 0.000 2.095 36 D HA -0.199 4.441 4.640 -0.000 0.000 0.192 36 D C 1.978 178.328 176.300 0.083 0.000 0.990 36 D CA 2.102 56.159 54.000 0.096 0.000 0.836 36 D CB -0.146 40.702 40.800 0.079 0.000 0.979 36 D HN 0.592 nan 8.370 nan 0.000 0.447 37 E N -0.153 120.088 120.200 0.070 0.000 2.364 37 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 37 E C 0.378 177.011 176.600 0.055 0.000 0.990 37 E CA 0.381 56.815 56.400 0.056 0.000 0.886 37 E CB 0.190 29.916 29.700 0.042 0.000 0.866 37 E HN 0.087 nan 8.360 nan 0.000 0.493 38 D N 1.309 121.748 120.400 0.064 0.000 2.424 38 D HA 0.104 4.744 4.640 -0.000 0.000 0.220 38 D C -0.047 176.304 176.300 0.085 0.000 1.150 38 D CA 0.358 54.392 54.000 0.057 0.000 0.831 38 D CB 0.810 41.631 40.800 0.036 0.000 0.981 38 D HN 0.195 nan 8.370 nan 0.000 0.500 39 T N -4.812 109.809 114.554 0.112 0.000 2.637 39 T HA 0.597 4.947 4.350 -0.000 0.000 0.303 39 T C 0.463 175.221 174.700 0.097 0.000 1.288 39 T CA -0.509 61.672 62.100 0.136 0.000 1.040 39 T CB 1.902 70.967 68.868 0.328 0.000 1.644 39 T HN -0.227 nan 8.240 nan 0.000 0.480 40 S N -0.358 115.375 115.700 0.055 0.000 4.640 40 S HA 0.249 4.718 4.470 -0.000 0.000 0.157 40 S C 1.981 176.587 174.600 0.010 0.000 0.963 40 S CA 0.132 58.355 58.200 0.038 0.000 1.235 40 S CB -0.723 62.489 63.200 0.020 0.000 1.848 40 S HN 0.987 nan 8.310 nan 0.000 0.751 41 I N 0.892 121.414 120.570 -0.079 0.000 2.442 41 I HA -0.222 3.948 4.170 -0.000 0.000 0.261 41 I C -0.218 175.829 176.117 -0.116 0.000 1.132 41 I CA 1.511 62.750 61.300 -0.102 0.000 1.412 41 I CB -0.600 37.322 38.000 -0.130 0.000 1.091 41 I HN 0.257 nan 8.210 nan 0.000 0.448 42 Y N 3.449 123.847 120.300 0.164 0.000 2.613 42 Y HA 0.222 4.772 4.550 -0.000 0.000 0.354 42 Y C 0.669 176.652 175.900 0.137 0.000 1.063 42 Y CA -0.734 57.466 58.100 0.167 0.000 1.384 42 Y CB -0.381 38.169 38.460 0.151 0.000 1.199 42 Y HN 0.336 nan 8.280 nan 0.000 0.517 43 D N 0.089 120.621 120.400 0.221 0.000 2.363 43 D HA 0.207 4.847 4.640 -0.000 0.000 0.214 43 D C -0.242 176.144 176.300 0.144 0.000 1.093 43 D CA 0.069 54.164 54.000 0.159 0.000 0.837 43 D CB 0.192 41.062 40.800 0.117 0.000 0.948 43 D HN 0.198 nan 8.370 nan 0.000 0.507 44 V N -1.718 118.291 119.914 0.158 0.000 3.077 44 V HA 0.558 4.677 4.120 -0.000 0.000 0.299 44 V C -1.205 174.973 176.094 0.140 0.000 1.276 44 V CA -1.306 61.069 62.300 0.125 0.000 0.993 44 V CB 2.257 34.129 31.823 0.082 0.000 1.076 44 V HN 0.221 nan 8.190 nan 0.000 0.434 45 I N 1.409 122.068 120.570 0.149 0.000 2.569 45 I HA 0.791 4.961 4.170 -0.000 0.000 0.296 45 I C -1.000 175.232 176.117 0.192 0.000 1.028 45 I CA -0.368 61.044 61.300 0.188 0.000 1.082 45 I CB 2.035 40.222 38.000 0.312 0.000 1.264 45 I HN 0.937 nan 8.210 nan 0.000 0.429 46 N N 5.350 124.183 118.700 0.221 0.000 2.545 46 N HA 0.677 5.417 4.740 -0.000 0.000 0.289 46 N C -1.352 174.352 175.510 0.323 0.000 1.279 46 N CA -0.770 52.407 53.050 0.210 0.000 0.824 46 N CB 2.217 40.785 38.487 0.136 0.000 1.395 46 N HN 0.723 nan 8.380 nan 0.000 0.526 47 I N 1.297 122.013 120.570 0.242 0.000 2.714 47 I HA 0.129 4.299 4.170 -0.000 0.000 0.274 47 I C -0.882 175.312 176.117 0.129 0.000 1.261 47 I CA -0.640 60.808 61.300 0.247 0.000 1.008 47 I CB 0.973 39.069 38.000 0.161 0.000 1.289 47 I HN 0.561 nan 8.210 nan 0.000 0.529 48 D N 4.644 125.174 120.400 0.217 0.000 2.533 48 D HA -0.059 4.581 4.640 -0.000 0.000 0.236 48 D C 0.236 176.544 176.300 0.013 0.000 1.137 48 D CA 1.162 55.231 54.000 0.115 0.000 0.867 48 D CB 1.071 41.932 40.800 0.101 0.000 1.170 48 D HN 0.796 nan 8.370 nan 0.000 0.474 49 D N 0.221 120.421 120.400 -0.334 0.000 2.742 49 D HA -0.029 4.611 4.640 -0.000 0.000 0.302 49 D C 0.340 176.292 176.300 -0.580 0.000 1.588 49 D CA -0.253 53.595 54.000 -0.254 0.000 0.873 49 D CB -0.689 39.946 40.800 -0.274 0.000 1.418 49 D HN 0.352 nan 8.370 nan 0.000 0.420 50 H N -0.019 118.963 119.070 -0.146 0.000 2.518 50 H HA -0.125 4.431 4.556 -0.000 0.000 0.294 50 H C 1.108 176.366 175.328 -0.116 0.000 1.083 50 H CA 1.847 57.806 56.048 -0.148 0.000 1.264 50 H CB -0.569 29.123 29.762 -0.117 0.000 1.370 50 H HN 0.531 nan 8.280 nan 0.000 0.560 51 Y N -0.774 119.574 120.300 0.080 0.000 2.716 51 Y HA 0.086 4.636 4.550 -0.000 0.000 0.302 51 Y C 0.232 176.151 175.900 0.031 0.000 1.160 51 Y CA -0.336 57.814 58.100 0.084 0.000 1.362 51 Y CB -0.507 38.041 38.460 0.146 0.000 0.988 51 Y HN 0.008 nan 8.280 nan 0.000 0.546 52 L N 1.551 122.555 121.223 -0.365 0.000 2.375 52 L HA 0.308 4.648 4.340 -0.000 0.000 0.271 52 L C -0.178 176.610 176.870 -0.135 0.000 1.107 52 L CA -1.460 53.207 54.840 -0.289 0.000 0.806 52 L CB 1.580 43.367 42.059 -0.453 0.000 1.146 52 L HN 0.124 nan 8.230 nan 0.000 0.447 53 V N 1.381 121.241 119.914 -0.090 0.000 2.356 53 V HA 0.329 4.449 4.120 -0.000 0.000 0.258 53 V C 0.135 176.187 176.094 -0.070 0.000 1.065 53 V CA -0.781 61.484 62.300 -0.058 0.000 0.935 53 V CB -0.528 31.276 31.823 -0.032 0.000 1.061 53 V HN 0.618 nan 8.190 nan 0.000 0.484 54 K N 4.875 125.231 120.400 -0.072 0.000 2.229 54 K HA 0.511 4.831 4.320 -0.000 0.000 0.247 54 K C -0.625 175.942 176.600 -0.056 0.000 1.117 54 K CA -0.268 55.976 56.287 -0.072 0.000 1.036 54 K CB 0.552 33.001 32.500 -0.084 0.000 1.654 54 K HN 0.704 nan 8.250 nan 0.000 0.405 55 K N 1.645 122.018 120.400 -0.045 0.000 2.482 55 K HA 0.122 4.442 4.320 -0.000 0.000 0.251 55 K C -0.718 175.865 176.600 -0.028 0.000 0.936 55 K CA -1.033 55.233 56.287 -0.034 0.000 0.791 55 K CB 1.505 33.988 32.500 -0.028 0.000 1.213 55 K HN 0.369 nan 8.250 nan 0.000 0.428 56 D N 0.614 121.000 120.400 -0.024 0.000 2.223 56 D HA -0.058 4.582 4.640 -0.000 0.000 0.250 56 D C 0.367 176.659 176.300 -0.014 0.000 1.287 56 D CA -0.213 53.777 54.000 -0.018 0.000 0.977 56 D CB 0.102 40.894 40.800 -0.013 0.000 1.177 56 D HN 0.264 nan 8.370 nan 0.000 0.536 57 S N -1.226 114.468 115.700 -0.011 0.000 2.547 57 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 57 S C 0.335 174.931 174.600 -0.007 0.000 0.980 57 S CA 0.619 58.814 58.200 -0.009 0.000 0.941 57 S CB -0.355 62.840 63.200 -0.007 0.000 0.763 57 S HN 0.416 nan 8.310 nan 0.000 0.532 58 E N 1.429 121.625 120.200 -0.007 0.000 2.685 58 E HA 0.090 4.440 4.350 -0.000 0.000 0.208 58 E C -0.331 176.265 176.600 -0.006 0.000 0.996 58 E CA -0.165 56.232 56.400 -0.005 0.000 1.054 58 E CB -0.383 29.315 29.700 -0.003 0.000 1.075 58 E HN 0.434 nan 8.360 nan 0.000 0.460 59 D N 1.297 121.691 120.400 -0.009 0.000 2.803 59 D HA -0.257 4.383 4.640 -0.000 0.000 0.233 59 D C -0.916 175.378 176.300 -0.011 0.000 1.182 59 D CA 0.621 54.615 54.000 -0.010 0.000 0.726 59 D CB -0.953 39.842 40.800 -0.007 0.000 0.987 59 D HN 0.177 nan 8.370 nan 0.000 0.412 60 K N 1.472 121.863 120.400 -0.014 0.000 2.579 60 K HA 0.257 4.577 4.320 -0.000 0.000 0.250 60 K C 0.259 176.843 176.600 -0.026 0.000 0.952 60 K CA -0.864 55.413 56.287 -0.016 0.000 0.857 60 K CB 2.004 34.497 32.500 -0.012 0.000 1.123 60 K HN 0.117 nan 8.250 nan 0.000 0.433 61 K N 3.329 123.710 120.400 -0.031 0.000 2.447 61 K HA 0.111 4.431 4.320 -0.000 0.000 0.281 61 K C 0.372 176.933 176.600 -0.064 0.000 1.031 61 K CA -0.018 56.241 56.287 -0.047 0.000 1.019 61 K CB 0.419 32.890 32.500 -0.048 0.000 0.918 61 K HN 0.347 nan 8.250 nan 0.000 0.476 62 L N 1.656 122.832 121.223 -0.078 0.000 2.472 62 L HA 0.122 4.462 4.340 -0.000 0.000 0.260 62 L C 0.614 177.372 176.870 -0.187 0.000 1.209 62 L CA -0.326 54.451 54.840 -0.105 0.000 0.817 62 L CB 0.550 42.560 42.059 -0.081 0.000 1.106 62 L HN 0.642 nan 8.230 nan 0.000 0.479 63 A N 3.009 125.643 122.820 -0.311 0.000 2.437 63 A HA 0.355 4.675 4.320 -0.000 0.000 0.303 63 A C -2.098 174.993 177.584 -0.822 0.000 1.324 63 A CA -1.385 50.278 52.037 -0.622 0.000 0.983 63 A CB -0.715 17.722 19.000 -0.939 0.000 1.142 63 A HN 0.415 nan 8.150 nan 0.000 0.541 64 P HA 0.027 nan 4.420 nan 0.000 0.252 64 P C -1.055 176.071 177.300 -0.291 0.000 1.183 64 P CA 0.747 63.681 63.100 -0.278 0.000 0.973 64 P CB -0.415 31.181 31.700 -0.173 0.000 0.990 65 F N 3.963 123.914 119.950 0.001 0.000 2.436 65 F HA 0.398 4.925 4.527 -0.000 0.000 0.340 65 F C 0.809 176.627 175.800 0.030 0.000 1.113 65 F CA -1.134 56.870 58.000 0.006 0.000 1.022 65 F CB 1.168 40.164 39.000 -0.007 0.000 1.128 65 F HN 0.131 nan 8.300 nan 0.000 0.466 66 I N 2.366 123.089 120.570 0.255 0.000 2.404 66 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 66 I C -0.091 176.138 176.117 0.186 0.000 0.992 66 I CA -0.773 60.620 61.300 0.155 0.000 1.149 66 I CB 1.699 39.729 38.000 0.051 0.000 1.315 66 I HN 0.557 nan 8.210 nan 0.000 0.446 67 T N 5.372 120.003 114.554 0.128 0.000 2.779 67 T HA 0.792 5.142 4.350 -0.000 0.000 0.280 67 T C -0.407 174.351 174.700 0.095 0.000 0.987 67 T CA -0.717 61.461 62.100 0.130 0.000 0.966 67 T CB 1.259 70.175 68.868 0.081 0.000 0.933 67 T HN 0.352 nan 8.240 nan 0.000 0.442 68 L N 2.972 124.279 121.223 0.140 0.000 2.427 68 L HA 0.672 5.012 4.340 -0.000 0.000 0.264 68 L C 1.013 177.952 176.870 0.115 0.000 0.989 68 L CA -0.785 54.098 54.840 0.072 0.000 0.865 68 L CB 0.702 42.718 42.059 -0.072 0.000 1.209 68 L HN 1.151 nan 8.230 nan 0.000 0.430 69 G N 2.282 111.131 108.800 0.082 0.000 2.569 69 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.259 69 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.259 69 G C 0.689 175.629 174.900 0.066 0.000 1.263 69 G CA 0.563 45.706 45.100 0.072 0.000 0.928 69 G HN 0.835 nan 8.290 nan 0.000 0.572 70 E N 0.476 120.707 120.200 0.051 0.000 2.118 70 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 70 E C 1.040 177.655 176.600 0.026 0.000 0.992 70 E CA 1.257 57.675 56.400 0.029 0.000 0.804 70 E CB -0.231 29.479 29.700 0.016 0.000 0.741 70 E HN 0.614 nan 8.360 nan 0.000 0.458 71 K N 1.399 121.833 120.400 0.056 0.000 2.440 71 K HA 0.137 4.457 4.320 -0.000 0.000 0.270 71 K C -0.047 176.599 176.600 0.077 0.000 0.980 71 K CA -0.058 56.252 56.287 0.038 0.000 0.953 71 K CB 0.778 33.346 32.500 0.114 0.000 0.925 71 K HN 0.105 nan 8.250 nan 0.000 0.497 72 L N 2.746 123.926 121.223 -0.072 0.000 2.386 72 L HA 0.477 4.816 4.340 -0.000 0.000 0.271 72 L C -1.691 175.103 176.870 -0.126 0.000 0.993 72 L CA -0.598 54.236 54.840 -0.010 0.000 0.819 72 L CB 1.000 42.988 42.059 -0.119 0.000 1.294 72 L HN 0.614 nan 8.230 nan 0.000 0.414 73 Y N 2.969 123.275 120.300 0.011 0.000 2.665 73 Y HA 0.723 5.273 4.550 -0.000 0.000 0.336 73 Y C -0.081 175.878 175.900 0.099 0.000 1.085 73 Y CA -0.785 57.326 58.100 0.018 0.000 1.096 73 Y CB 2.075 40.510 38.460 -0.040 0.000 1.301 73 Y HN 0.453 nan 8.280 nan 0.000 0.493 74 V N 1.555 121.585 119.914 0.193 0.000 2.668 74 V HA 0.552 4.672 4.120 -0.000 0.000 0.304 74 V C -1.428 174.608 176.094 -0.096 0.000 1.071 74 V CA -1.021 61.330 62.300 0.086 0.000 0.894 74 V CB 1.491 33.382 31.823 0.113 0.000 1.008 74 V HN 0.708 nan 8.190 nan 0.000 0.425 75 L N 5.825 126.951 121.223 -0.161 0.000 2.499 75 L HA 0.561 4.901 4.340 -0.000 0.000 0.273 75 L C 1.064 177.768 176.870 -0.277 0.000 1.195 75 L CA 1.245 55.919 54.840 -0.277 0.000 0.882 75 L CB 1.042 42.917 42.059 -0.306 0.000 1.133 75 L HN 1.034 nan 8.230 nan 0.000 0.483 76 A N 3.311 125.904 122.820 -0.379 0.000 3.078 76 A HA 0.299 4.619 4.320 -0.000 0.000 0.279 76 A C 1.122 178.593 177.584 -0.189 0.000 1.594 76 A CA -0.034 51.807 52.037 -0.326 0.000 1.301 76 A CB -0.712 17.961 19.000 -0.545 0.000 1.162 76 A HN 0.903 nan 8.150 nan 0.000 0.585 77 T N -0.250 114.210 114.554 -0.157 0.000 2.985 77 T HA 0.075 4.425 4.350 -0.000 0.000 0.266 77 T C 1.029 175.681 174.700 -0.080 0.000 1.076 77 T CA 1.165 63.199 62.100 -0.110 0.000 1.135 77 T CB -0.273 68.528 68.868 -0.112 0.000 0.890 77 T HN 0.938 nan 8.240 nan 0.000 0.480 78 S N -0.119 115.525 115.700 -0.093 0.000 2.755 78 S HA 0.422 4.892 4.470 -0.000 0.000 0.286 78 S C 0.003 174.507 174.600 -0.161 0.000 1.207 78 S CA -0.937 57.200 58.200 -0.105 0.000 0.892 78 S CB 1.561 64.714 63.200 -0.078 0.000 1.240 78 S HN 0.026 nan 8.310 nan 0.000 0.525 79 E N 0.258 120.320 120.200 -0.229 0.000 2.340 79 E HA 0.154 4.503 4.350 -0.000 0.000 0.194 79 E C 0.950 177.498 176.600 -0.087 0.000 0.996 79 E CA 0.415 56.557 56.400 -0.431 0.000 0.869 79 E CB -0.059 29.171 29.700 -0.784 0.000 0.835 79 E HN 0.478 nan 8.360 nan 0.000 0.493 80 N N -0.372 118.316 118.700 -0.021 0.000 2.305 80 N HA -0.038 4.702 4.740 -0.000 0.000 0.179 80 N C 1.358 176.898 175.510 0.049 0.000 1.019 80 N CA 1.015 54.100 53.050 0.058 0.000 0.869 80 N CB -0.205 38.310 38.487 0.048 0.000 1.000 80 N HN -0.077 nan 8.380 nan 0.000 0.431 81 T N -0.122 114.432 114.554 -0.001 0.000 3.163 81 T HA 0.040 4.390 4.350 -0.000 0.000 0.260 81 T C 1.619 176.319 174.700 -0.000 0.000 1.156 81 T CA 0.354 62.442 62.100 -0.021 0.000 1.072 81 T CB 0.028 68.855 68.868 -0.069 0.000 0.937 81 T HN -0.016 nan 8.240 nan 0.000 0.528 82 V N 0.150 120.088 119.914 0.040 0.000 3.151 82 V HA 0.046 4.166 4.120 -0.000 0.000 0.241 82 V C 2.103 178.338 176.094 0.234 0.000 1.173 82 V CA 0.618 62.979 62.300 0.102 0.000 1.154 82 V CB 0.583 32.434 31.823 0.046 0.000 0.898 82 V HN 0.345 nan 8.190 nan 0.000 0.473 83 D N 0.573 121.111 120.400 0.230 0.000 2.087 83 D HA -0.194 4.446 4.640 -0.000 0.000 0.192 83 D C 2.004 178.424 176.300 0.201 0.000 0.993 83 D CA 2.321 56.494 54.000 0.289 0.000 0.828 83 D CB -0.153 40.843 40.800 0.326 0.000 0.968 83 D HN 0.496 nan 8.370 nan 0.000 0.448 84 I N 1.397 122.053 120.570 0.143 0.000 2.181 84 I HA -0.327 3.842 4.170 -0.000 0.000 0.247 84 I C 2.715 178.883 176.117 0.085 0.000 1.081 84 I CA 1.411 62.754 61.300 0.072 0.000 1.340 84 I CB -0.409 37.652 38.000 0.103 0.000 1.036 84 I HN 0.045 nan 8.210 nan 0.000 0.417 85 A N 0.551 123.471 122.820 0.167 0.000 2.019 85 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 85 A C 2.540 180.270 177.584 0.242 0.000 1.164 85 A CA 1.674 53.862 52.037 0.252 0.000 0.644 85 A CB -0.641 18.516 19.000 0.262 0.000 0.805 85 A HN 0.462 nan 8.150 nan 0.000 0.449 86 A N -0.038 122.835 122.820 0.088 0.000 1.898 86 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 86 A C 2.061 179.503 177.584 -0.237 0.000 1.181 86 A CA 1.958 53.876 52.037 -0.199 0.000 0.620 86 A CB -0.494 18.392 19.000 -0.191 0.000 0.819 86 A HN 0.539 nan 8.150 nan 0.000 0.442 87 K N -1.165 118.935 120.400 -0.501 0.000 2.032 87 K HA -0.232 4.088 4.320 -0.000 0.000 0.218 87 K C 1.271 177.508 176.600 -0.606 0.000 1.054 87 K CA 2.403 58.105 56.287 -0.975 0.000 0.941 87 K CB -0.410 31.356 32.500 -1.222 0.000 0.720 87 K HN 0.596 nan 8.250 nan 0.000 0.449 88 Y N -0.665 119.537 120.300 -0.163 0.000 2.470 88 Y HA 0.314 4.864 4.550 -0.000 0.000 0.284 88 Y C 0.906 176.784 175.900 -0.036 0.000 1.188 88 Y CA 0.194 58.245 58.100 -0.082 0.000 1.269 88 Y CB 0.394 38.824 38.460 -0.051 0.000 1.094 88 Y HN 0.301 nan 8.280 nan 0.000 0.518 89 A N -0.572 122.296 122.820 0.080 0.000 3.153 89 A HA -0.268 4.052 4.320 -0.000 0.000 0.265 89 A C 0.258 177.956 177.584 0.190 0.000 1.212 89 A CA 0.471 52.575 52.037 0.111 0.000 1.018 89 A CB -2.547 16.487 19.000 0.057 0.000 1.130 89 A HN 0.407 nan 8.150 nan 0.000 0.873 90 L N 0.289 121.631 121.223 0.199 0.000 2.485 90 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 90 L C -1.765 175.177 176.870 0.121 0.000 1.207 90 L CA -1.508 53.398 54.840 0.110 0.000 0.855 90 L CB -0.068 42.066 42.059 0.125 0.000 1.114 90 L HN 0.142 nan 8.230 nan 0.000 0.485 91 P HA 0.294 nan 4.420 nan 0.000 0.276 91 P C -0.830 176.451 177.300 -0.031 0.000 1.244 91 P CA -0.409 62.656 63.100 -0.059 0.000 0.801 91 P CB 0.703 32.297 31.700 -0.177 0.000 1.006 92 L N 0.805 121.967 121.223 -0.101 0.000 2.352 92 L HA 0.613 4.953 4.340 -0.000 0.000 0.269 92 L C 0.065 176.730 176.870 -0.341 0.000 1.034 92 L CA -1.081 53.522 54.840 -0.395 0.000 0.806 92 L CB 1.586 43.042 42.059 -1.006 0.000 1.244 92 L HN 0.069 nan 8.230 nan 0.000 0.447 93 V N 2.303 121.950 119.914 -0.445 0.000 2.325 93 V HA 0.374 4.494 4.120 -0.000 0.000 0.280 93 V C -0.520 175.282 176.094 -0.487 0.000 1.016 93 V CA -0.387 61.683 62.300 -0.384 0.000 0.818 93 V CB 0.850 32.492 31.823 -0.302 0.000 1.019 93 V HN 0.389 nan 8.190 nan 0.000 0.434 94 F N 5.728 125.528 119.950 -0.250 0.000 2.578 94 F HA 0.277 4.804 4.527 -0.000 0.000 0.376 94 F C 1.217 176.904 175.800 -0.188 0.000 1.085 94 F CA 0.256 58.126 58.000 -0.216 0.000 1.260 94 F CB 0.453 39.293 39.000 -0.267 0.000 1.095 94 F HN 0.344 nan 8.300 nan 0.000 0.573 95 K N 3.441 123.868 120.400 0.046 0.000 2.276 95 K HA -0.080 4.240 4.320 -0.000 0.000 0.259 95 K C 1.063 177.762 176.600 0.164 0.000 1.001 95 K CA -0.122 56.169 56.287 0.006 0.000 0.927 95 K CB 0.839 33.336 32.500 -0.005 0.000 0.969 95 K HN 0.989 nan 8.250 nan 0.000 0.490 96 W N 2.946 124.205 121.300 -0.068 0.000 2.480 96 W HA -0.086 4.574 4.660 -0.000 0.000 0.299 96 W C 0.581 177.124 176.519 0.040 0.000 1.187 96 W CA 0.504 57.842 57.345 -0.011 0.000 1.347 96 W CB 0.191 29.634 29.460 -0.029 0.000 1.121 96 W HN 0.505 nan 8.180 nan 0.000 0.533 97 D N 0.763 121.609 120.400 0.744 0.000 2.676 97 D HA 0.052 4.692 4.640 -0.000 0.000 0.239 97 D C -0.887 175.584 176.300 0.284 0.000 1.213 97 D CA 0.092 54.415 54.000 0.538 0.000 0.835 97 D CB -0.665 40.531 40.800 0.659 0.000 1.009 97 D HN -0.035 nan 8.370 nan 0.000 0.479 98 D N 0.706 121.243 120.400 0.227 0.000 2.414 98 D HA 0.282 4.922 4.640 -0.000 0.000 0.232 98 D C 0.457 176.839 176.300 0.136 0.000 1.070 98 D CA -0.663 53.437 54.000 0.165 0.000 0.839 98 D CB 1.437 42.338 40.800 0.168 0.000 1.079 98 D HN 0.134 nan 8.370 nan 0.000 0.521 99 I N 2.945 123.579 120.570 0.107 0.000 2.828 99 I HA -0.204 3.966 4.170 -0.000 0.000 0.292 99 I C 1.949 178.112 176.117 0.077 0.000 1.206 99 I CA 0.191 61.540 61.300 0.081 0.000 1.420 99 I CB 0.188 38.225 38.000 0.061 0.000 1.368 99 I HN 0.385 nan 8.210 nan 0.000 0.556 100 N N 4.438 123.189 118.700 0.084 0.000 2.187 100 N HA -0.283 4.457 4.740 -0.000 0.000 0.194 100 N C 1.621 177.128 175.510 -0.006 0.000 1.002 100 N CA 1.957 55.050 53.050 0.071 0.000 0.882 100 N CB 0.103 38.640 38.487 0.084 0.000 1.003 100 N HN 0.677 nan 8.380 nan 0.000 0.443 101 E N 0.186 120.385 120.200 -0.001 0.000 1.998 101 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 101 E C 1.816 178.402 176.600 -0.024 0.000 1.003 101 E CA 1.415 57.800 56.400 -0.026 0.000 0.829 101 E CB -0.225 29.474 29.700 -0.002 0.000 0.777 101 E HN 0.427 nan 8.360 nan 0.000 0.460 102 E N 0.572 120.779 120.200 0.011 0.000 2.130 102 E HA -0.289 4.060 4.350 -0.000 0.000 0.196 102 E C 2.140 178.764 176.600 0.038 0.000 0.998 102 E CA 1.653 58.067 56.400 0.023 0.000 0.806 102 E CB -0.179 29.544 29.700 0.038 0.000 0.738 102 E HN 0.179 nan 8.360 nan 0.000 0.459 103 R N 0.235 120.774 120.500 0.065 0.000 2.285 103 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 103 R C 2.081 178.402 176.300 0.034 0.000 1.068 103 R CA 0.801 56.981 56.100 0.133 0.000 1.004 103 R CB -0.216 30.210 30.300 0.209 0.000 0.873 103 R HN 0.277 nan 8.270 nan 0.000 0.467 104 L N 0.540 121.700 121.223 -0.104 0.000 2.249 104 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 104 L C 1.806 178.615 176.870 -0.103 0.000 1.090 104 L CA 0.918 55.584 54.840 -0.290 0.000 0.802 104 L CB 0.042 41.849 42.059 -0.420 0.000 0.947 104 L HN 0.169 nan 8.230 nan 0.000 0.453 105 K N -0.080 120.307 120.400 -0.022 0.000 2.280 105 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 105 K C 1.768 178.424 176.600 0.093 0.000 1.047 105 K CA 1.017 57.330 56.287 0.043 0.000 0.942 105 K CB -0.014 32.506 32.500 0.033 0.000 0.739 105 K HN 0.266 nan 8.250 nan 0.000 0.457 106 L N 0.465 121.753 121.223 0.109 0.000 2.249 106 L HA 0.011 4.350 4.340 -0.000 0.000 0.207 106 L C 2.054 179.100 176.870 0.292 0.000 1.090 106 L CA 0.398 55.334 54.840 0.160 0.000 0.802 106 L CB -0.306 41.846 42.059 0.155 0.000 0.947 106 L HN 0.155 nan 8.230 nan 0.000 0.453 107 L N -3.069 118.345 121.223 0.318 0.000 2.552 107 L HA 0.098 4.438 4.340 -0.000 0.000 0.227 107 L C 2.073 179.124 176.870 0.302 0.000 1.146 107 L CA 0.663 55.713 54.840 0.350 0.000 0.858 107 L CB -0.129 42.114 42.059 0.308 0.000 0.969 107 L HN 0.029 nan 8.230 nan 0.000 0.451 108 S N -0.111 115.736 115.700 0.246 0.000 2.371 108 S HA 0.039 4.509 4.470 -0.000 0.000 0.221 108 S C 1.584 176.373 174.600 0.315 0.000 1.036 108 S CA 0.857 59.194 58.200 0.229 0.000 0.965 108 S CB -0.322 62.976 63.200 0.163 0.000 0.845 108 S HN 0.484 nan 8.310 nan 0.000 0.475 109 F N 0.873 120.898 119.950 0.125 0.000 2.126 109 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 109 F C 1.982 177.869 175.800 0.145 0.000 1.096 109 F CA 0.678 58.744 58.000 0.110 0.000 1.255 109 F CB -0.907 38.156 39.000 0.104 0.000 0.997 109 F HN 0.280 nan 8.300 nan 0.000 0.479 110 Y N 0.556 121.024 120.300 0.280 0.000 2.716 110 Y HA -0.182 4.368 4.550 -0.000 0.000 0.302 110 Y C 1.503 177.514 175.900 0.185 0.000 1.160 110 Y CA 0.907 59.130 58.100 0.204 0.000 1.362 110 Y CB -0.591 37.960 38.460 0.152 0.000 0.988 110 Y HN -0.001 nan 8.280 nan 0.000 0.546 111 N N -1.239 117.585 118.700 0.208 0.000 2.397 111 N HA 0.145 4.885 4.740 -0.000 0.000 0.190 111 N C 1.724 177.249 175.510 0.024 0.000 1.099 111 N CA 0.922 54.044 53.050 0.120 0.000 0.876 111 N CB -0.171 38.417 38.487 0.169 0.000 1.143 111 N HN 0.304 nan 8.380 nan 0.000 0.468 112 A N 0.030 122.863 122.820 0.023 0.000 1.898 112 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 112 A C 2.304 179.836 177.584 -0.087 0.000 1.183 112 A CA 1.372 53.375 52.037 -0.057 0.000 0.622 112 A CB -0.469 18.458 19.000 -0.122 0.000 0.824 112 A HN 0.172 nan 8.150 nan 0.000 0.444 113 S N -0.186 115.492 115.700 -0.037 0.000 2.345 113 S HA 0.051 4.521 4.470 -0.000 0.000 0.219 113 S C 2.401 177.005 174.600 0.007 0.000 1.031 113 S CA 1.029 59.229 58.200 0.001 0.000 0.984 113 S CB -0.550 62.745 63.200 0.159 0.000 0.874 113 S HN 0.791 nan 8.310 nan 0.000 0.451 114 A N 1.339 124.099 122.820 -0.100 0.000 1.929 114 A HA -0.243 4.076 4.320 -0.000 0.000 0.221 114 A C 2.268 179.829 177.584 -0.039 0.000 1.211 114 A CA 2.416 54.382 52.037 -0.120 0.000 0.657 114 A CB -1.436 17.434 19.000 -0.216 0.000 0.827 114 A HN 0.477 nan 8.150 nan 0.000 0.462 115 S N -0.481 115.185 115.700 -0.056 0.000 2.378 115 S HA -0.306 4.164 4.470 -0.000 0.000 0.221 115 S C 2.091 176.639 174.600 -0.085 0.000 1.037 115 S CA 2.365 60.529 58.200 -0.060 0.000 1.069 115 S CB -0.450 62.709 63.200 -0.067 0.000 1.006 115 S HN 0.690 nan 8.310 nan 0.000 0.423 116 K N -0.114 120.194 120.400 -0.154 0.000 2.013 116 K HA -0.236 4.084 4.320 -0.000 0.000 0.225 116 K C 1.497 177.934 176.600 -0.271 0.000 1.056 116 K CA 2.480 58.595 56.287 -0.286 0.000 0.971 116 K CB -0.754 31.448 32.500 -0.496 0.000 0.731 116 K HN 0.566 nan 8.250 nan 0.000 0.450 117 Y N 1.170 121.416 120.300 -0.091 0.000 2.621 117 Y HA 0.036 4.586 4.550 -0.000 0.000 0.330 117 Y C 0.194 176.044 175.900 -0.082 0.000 1.219 117 Y CA 0.493 58.536 58.100 -0.094 0.000 1.286 117 Y CB -1.015 37.371 38.460 -0.123 0.000 1.053 117 Y HN 0.312 nan 8.280 nan 0.000 0.498 118 N N 0.319 119.029 118.700 0.017 0.000 2.708 118 N HA -0.256 4.484 4.740 -0.000 0.000 0.251 118 N C -0.134 175.383 175.510 0.010 0.000 1.017 118 N CA 0.763 53.812 53.050 -0.002 0.000 0.742 118 N CB -0.553 37.926 38.487 -0.012 0.000 0.943 118 N HN 0.225 nan 8.380 nan 0.000 0.539 119 K N 0.699 121.110 120.400 0.018 0.000 2.154 119 K HA 0.330 4.650 4.320 -0.000 0.000 0.264 119 K C -0.220 176.376 176.600 -0.007 0.000 1.008 119 K CA -0.467 55.821 56.287 0.001 0.000 0.937 119 K CB 0.614 33.104 32.500 -0.017 0.000 1.002 119 K HN 0.165 nan 8.250 nan 0.000 0.469 120 N N 4.019 122.717 118.700 -0.003 0.000 2.800 120 N HA 0.186 4.926 4.740 -0.000 0.000 0.240 120 N C -1.222 174.297 175.510 0.014 0.000 1.096 120 N CA -0.424 52.629 53.050 0.004 0.000 0.877 120 N CB 0.050 38.539 38.487 0.005 0.000 1.138 120 N HN 0.575 nan 8.380 nan 0.000 0.509 121 I N 0.073 120.657 120.570 0.023 0.000 2.318 121 I HA 0.446 4.616 4.170 -0.000 0.000 0.285 121 I C -0.340 175.816 176.117 0.066 0.000 1.127 121 I CA -0.357 60.978 61.300 0.059 0.000 1.243 121 I CB 0.705 38.767 38.000 0.104 0.000 1.498 121 I HN -0.044 nan 8.210 nan 0.000 0.535 122 D N 2.951 123.374 120.400 0.038 0.000 2.423 122 D HA 0.139 4.779 4.640 -0.000 0.000 0.212 122 D C 1.411 177.719 176.300 0.013 0.000 1.060 122 D CA 0.343 54.362 54.000 0.032 0.000 0.872 122 D CB 0.415 41.230 40.800 0.026 0.000 1.012 122 D HN 0.367 nan 8.370 nan 0.000 0.503 123 L N 1.056 122.282 121.223 0.005 0.000 2.667 123 L HA 0.253 4.593 4.340 -0.000 0.000 0.232 123 L C 0.439 177.285 176.870 -0.040 0.000 1.138 123 L CA 0.190 55.022 54.840 -0.014 0.000 0.921 123 L CB -0.268 41.786 42.059 -0.008 0.000 1.180 123 L HN -0.008 nan 8.230 nan 0.000 0.487 124 V N 0.432 120.323 119.914 -0.039 0.000 2.385 124 V HA 0.408 4.528 4.120 -0.000 0.000 0.269 124 V C 0.211 176.153 176.094 -0.254 0.000 1.043 124 V CA -0.535 61.713 62.300 -0.087 0.000 0.906 124 V CB 0.924 32.765 31.823 0.029 0.000 0.995 124 V HN 0.272 nan 8.190 nan 0.000 0.467 125 R N 5.867 126.212 120.500 -0.258 0.000 2.229 125 R HA 0.486 4.826 4.340 -0.000 0.000 0.332 125 R C -0.437 175.704 176.300 -0.265 0.000 0.989 125 R CA -0.708 55.204 56.100 -0.312 0.000 0.842 125 R CB 0.857 31.050 30.300 -0.179 0.000 1.119 125 R HN 0.831 nan 8.270 nan 0.000 0.456 126 H N 1.562 120.595 119.070 -0.060 0.000 2.639 126 H HA 0.137 4.693 4.556 -0.000 0.000 0.373 126 H C 0.226 175.482 175.328 -0.121 0.000 1.372 126 H CA 0.105 56.122 56.048 -0.052 0.000 1.448 126 H CB 0.802 30.645 29.762 0.136 0.000 1.544 126 H HN 0.283 nan 8.280 nan 0.000 0.615 127 Q N 1.060 120.855 119.800 -0.007 0.000 2.321 127 Q HA 0.252 4.592 4.340 -0.000 0.000 0.270 127 Q C -0.977 174.929 176.000 -0.157 0.000 1.032 127 Q CA -1.008 54.676 55.803 -0.197 0.000 0.784 127 Q CB 2.968 31.509 28.738 -0.329 0.000 1.264 127 Q HN 0.246 nan 8.270 nan 0.000 0.448 128 L N 3.652 124.739 121.223 -0.227 0.000 2.282 128 L HA 0.464 4.804 4.340 -0.000 0.000 0.288 128 L C -0.720 176.133 176.870 -0.027 0.000 1.033 128 L CA 0.105 54.862 54.840 -0.139 0.000 0.807 128 L CB 0.977 42.888 42.059 -0.247 0.000 1.209 128 L HN 0.595 nan 8.230 nan 0.000 0.423 129 M N 7.405 126.971 119.600 -0.056 0.000 2.047 129 M HA 0.436 4.916 4.480 -0.000 0.000 0.342 129 M C -1.195 175.167 176.300 0.103 0.000 1.058 129 M CA -0.265 54.968 55.300 -0.113 0.000 0.991 129 M CB 0.771 33.084 32.600 -0.479 0.000 1.474 129 M HN 0.384 nan 8.290 nan 0.000 0.419 130 L N 1.715 123.073 121.223 0.225 0.000 2.342 130 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 130 L C -0.198 176.726 176.870 0.091 0.000 1.008 130 L CA -0.783 54.148 54.840 0.151 0.000 0.818 130 L CB 1.763 43.860 42.059 0.063 0.000 1.296 130 L HN 0.587 nan 8.230 nan 0.000 0.427 131 H N 1.219 120.240 119.070 -0.081 0.000 2.652 131 H HA 0.309 4.865 4.556 -0.000 0.000 0.233 131 H C -0.301 174.874 175.328 -0.254 0.000 1.762 131 H CA -0.426 55.461 56.048 -0.269 0.000 1.285 131 H CB 0.424 29.914 29.762 -0.454 0.000 1.668 131 H HN 0.270 nan 8.280 nan 0.000 0.550 132 V N 2.447 122.266 119.914 -0.159 0.000 2.999 132 V HA -0.082 4.038 4.120 -0.000 0.000 0.307 132 V C 0.592 176.684 176.094 -0.002 0.000 1.084 132 V CA 0.357 62.615 62.300 -0.070 0.000 1.155 132 V CB 0.833 32.605 31.823 -0.085 0.000 0.975 132 V HN 0.780 nan 8.190 nan 0.000 0.490 133 N N 2.746 121.458 118.700 0.020 0.000 2.976 133 N HA 0.149 4.889 4.740 -0.000 0.000 0.249 133 N C -1.641 173.876 175.510 0.011 0.000 1.258 133 N CA -0.237 52.814 53.050 0.002 0.000 0.864 133 N CB 1.621 40.071 38.487 -0.062 0.000 1.551 133 N HN 0.290 nan 8.380 nan 0.000 0.607 134 V N 3.514 123.452 119.914 0.040 0.000 2.370 134 V HA 0.518 4.638 4.120 -0.000 0.000 0.279 134 V C -0.203 175.899 176.094 0.014 0.000 1.029 134 V CA -0.590 61.735 62.300 0.041 0.000 0.870 134 V CB 1.137 33.019 31.823 0.099 0.000 0.984 134 V HN 0.733 nan 8.190 nan 0.000 0.451 135 N N 3.523 122.226 118.700 0.004 0.000 2.478 135 N HA 0.252 4.992 4.740 -0.000 0.000 0.291 135 N C 0.696 176.204 175.510 -0.004 0.000 1.090 135 N CA -0.477 52.569 53.050 -0.007 0.000 0.911 135 N CB 1.743 40.219 38.487 -0.018 0.000 1.546 135 N HN 0.384 nan 8.380 nan 0.000 0.500 136 E N 1.613 121.813 120.200 -0.001 0.000 2.253 136 E HA -0.158 4.192 4.350 -0.000 0.000 0.202 136 E C 0.043 176.639 176.600 -0.006 0.000 1.014 136 E CA 1.115 57.516 56.400 0.002 0.000 0.823 136 E CB -0.176 29.523 29.700 -0.003 0.000 0.736 136 E HN 0.612 nan 8.360 nan 0.000 0.478 137 A N 2.050 124.863 122.820 -0.012 0.000 2.415 137 A HA 0.127 4.446 4.320 -0.000 0.000 0.309 137 A C 0.952 178.523 177.584 -0.023 0.000 1.356 137 A CA -0.457 51.570 52.037 -0.017 0.000 0.998 137 A CB 0.394 19.384 19.000 -0.018 0.000 1.145 137 A HN -0.158 nan 8.150 nan 0.000 0.545 138 E N 1.910 122.096 120.200 -0.024 0.000 2.103 138 E HA -0.252 4.097 4.350 -0.000 0.000 0.229 138 E C 1.937 178.512 176.600 -0.042 0.000 1.061 138 E CA 2.634 59.013 56.400 -0.035 0.000 0.916 138 E CB -1.214 28.465 29.700 -0.035 0.000 0.806 138 E HN 0.778 nan 8.360 nan 0.000 0.489 139 T N 0.675 115.206 114.554 -0.038 0.000 2.929 139 T HA -0.067 4.283 4.350 -0.000 0.000 0.271 139 T C 2.125 176.801 174.700 -0.039 0.000 1.085 139 T CA 1.166 63.241 62.100 -0.040 0.000 1.125 139 T CB -0.323 68.525 68.868 -0.033 0.000 0.874 139 T HN -0.035 nan 8.240 nan 0.000 0.494 140 V N 1.656 121.550 119.914 -0.034 0.000 2.379 140 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 140 V C 3.031 179.102 176.094 -0.038 0.000 1.044 140 V CA 1.389 63.671 62.300 -0.031 0.000 1.036 140 V CB -1.283 30.525 31.823 -0.025 0.000 0.664 140 V HN 0.561 nan 8.190 nan 0.000 0.453 141 A N -0.229 122.566 122.820 -0.041 0.000 1.917 141 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 141 A C 2.317 179.861 177.584 -0.067 0.000 1.182 141 A CA 2.163 54.170 52.037 -0.050 0.000 0.633 141 A CB -0.428 18.544 19.000 -0.047 0.000 0.819 141 A HN 0.524 nan 8.150 nan 0.000 0.448 142 K N -1.070 119.288 120.400 -0.071 0.000 2.167 142 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 142 K C 1.618 178.171 176.600 -0.078 0.000 1.052 142 K CA 1.274 57.510 56.287 -0.084 0.000 0.956 142 K CB -0.028 32.422 32.500 -0.082 0.000 0.735 142 K HN 0.358 nan 8.250 nan 0.000 0.451 143 E N 0.584 120.747 120.200 -0.061 0.000 2.481 143 E HA -0.055 4.294 4.350 -0.000 0.000 0.195 143 E C 1.250 177.821 176.600 -0.048 0.000 1.047 143 E CA 0.508 56.875 56.400 -0.054 0.000 0.867 143 E CB 0.313 29.988 29.700 -0.042 0.000 0.858 143 E HN 0.246 nan 8.360 nan 0.000 0.513 144 E N -0.521 119.648 120.200 -0.051 0.000 2.166 144 E HA -0.000 4.350 4.350 -0.000 0.000 0.192 144 E C 1.571 178.140 176.600 -0.051 0.000 0.967 144 E CA 0.084 56.460 56.400 -0.040 0.000 0.840 144 E CB 0.211 29.889 29.700 -0.037 0.000 0.795 144 E HN 0.164 nan 8.360 nan 0.000 0.470 145 L N 1.264 122.433 121.223 -0.091 0.000 2.313 145 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 145 L C 1.868 178.659 176.870 -0.131 0.000 1.119 145 L CA 1.328 56.082 54.840 -0.144 0.000 0.809 145 L CB 0.036 41.980 42.059 -0.191 0.000 0.933 145 L HN -0.161 nan 8.230 nan 0.000 0.449 146 K N -0.985 119.353 120.400 -0.103 0.000 2.569 146 K HA -0.011 4.309 4.320 -0.000 0.000 0.193 146 K C 1.224 177.780 176.600 -0.074 0.000 1.026 146 K CA 0.328 56.553 56.287 -0.104 0.000 1.093 146 K CB 0.176 32.612 32.500 -0.106 0.000 0.849 146 K HN 0.330 nan 8.250 nan 0.000 0.509 147 L N -0.934 120.267 121.223 -0.038 0.000 2.653 147 L HA 0.088 4.428 4.340 -0.000 0.000 0.230 147 L C 1.460 178.340 176.870 0.017 0.000 1.055 147 L CA 0.218 55.053 54.840 -0.009 0.000 0.880 147 L CB -0.042 42.021 42.059 0.006 0.000 1.195 147 L HN 0.119 nan 8.230 nan 0.000 0.492 148 Y N 0.053 120.282 120.300 -0.119 0.000 2.314 148 Y HA -0.162 4.388 4.550 -0.000 0.000 0.293 148 Y C 2.115 177.966 175.900 -0.082 0.000 1.129 148 Y CA 1.487 59.516 58.100 -0.118 0.000 1.201 148 Y CB 0.272 38.590 38.460 -0.235 0.000 0.999 148 Y HN 0.026 nan 8.280 nan 0.000 0.541 149 I N -0.450 120.107 120.570 -0.023 0.000 2.260 149 I HA -0.183 3.987 4.170 -0.000 0.000 0.237 149 I C 2.141 178.307 176.117 0.082 0.000 1.075 149 I CA 1.129 62.459 61.300 0.050 0.000 1.376 149 I CB -1.511 36.457 38.000 -0.053 0.000 1.107 149 I HN 0.135 nan 8.210 nan 0.000 0.420 150 E N 1.161 121.352 120.200 -0.016 0.000 2.253 150 E HA -0.274 4.076 4.350 -0.000 0.000 0.202 150 E C 1.818 178.407 176.600 -0.018 0.000 1.014 150 E CA 1.794 58.174 56.400 -0.034 0.000 0.823 150 E CB -0.117 29.541 29.700 -0.070 0.000 0.736 150 E HN 0.532 nan 8.360 nan 0.000 0.478 151 N N -1.216 117.445 118.700 -0.066 0.000 2.220 151 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 151 N C 1.602 176.932 175.510 -0.299 0.000 1.023 151 N CA 0.769 53.733 53.050 -0.144 0.000 0.856 151 N CB -0.215 38.173 38.487 -0.165 0.000 0.997 151 N HN 0.188 nan 8.380 nan 0.000 0.429 152 Y N 1.851 121.899 120.300 -0.420 0.000 2.193 152 Y HA -0.200 4.350 4.550 -0.000 0.000 0.285 152 Y C 1.639 177.326 175.900 -0.355 0.000 1.166 152 Y CA 1.203 58.964 58.100 -0.566 0.000 1.181 152 Y CB -0.368 37.961 38.460 -0.218 0.000 0.976 152 Y HN -0.033 nan 8.280 nan 0.000 0.520 153 V N -1.209 118.451 119.914 -0.422 0.000 3.646 153 V HA 0.308 4.428 4.120 -0.000 0.000 0.277 153 V C 2.059 178.040 176.094 -0.188 0.000 1.274 153 V CA 0.640 62.730 62.300 -0.350 0.000 1.164 153 V CB -1.207 30.618 31.823 0.004 0.000 0.926 153 V HN 0.475 nan 8.190 nan 0.000 0.442 154 A N 1.050 123.751 122.820 -0.197 0.000 1.930 154 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 154 A C 2.371 179.905 177.584 -0.084 0.000 1.175 154 A CA 1.887 53.871 52.037 -0.088 0.000 0.627 154 A CB -1.014 17.948 19.000 -0.063 0.000 0.815 154 A HN 0.948 nan 8.150 nan 0.000 0.443 155 C N -0.654 118.559 119.300 -0.145 0.000 2.667 155 C HA 0.078 4.537 4.460 -0.000 0.000 0.287 155 C C 1.554 176.505 174.990 -0.065 0.000 1.256 155 C CA 0.817 59.818 59.018 -0.029 0.000 1.738 155 C CB -1.755 26.064 27.740 0.132 0.000 2.113 155 C HN 0.456 nan 8.230 nan 0.000 0.470 156 T N 1.975 116.413 114.554 -0.193 0.000 2.946 156 T HA 0.213 4.562 4.350 -0.000 0.000 0.311 156 T C -0.366 174.296 174.700 -0.063 0.000 1.063 156 T CA 0.332 62.365 62.100 -0.111 0.000 1.139 156 T CB 0.062 68.803 68.868 -0.212 0.000 0.994 156 T HN 0.667 nan 8.240 nan 0.000 0.547 157 Q N 3.194 122.990 119.800 -0.007 0.000 2.369 157 Q HA 0.299 4.639 4.340 -0.000 0.000 0.247 157 Q C -2.110 173.904 176.000 0.024 0.000 1.083 157 Q CA -1.389 54.415 55.803 0.002 0.000 0.905 157 Q CB 0.036 28.779 28.738 0.009 0.000 1.305 157 Q HN 0.439 nan 8.270 nan 0.000 0.465 158 P HA 0.133 nan 4.420 nan 0.000 0.300 158 P C -0.152 177.204 177.300 0.092 0.000 1.375 158 P CA -0.531 62.622 63.100 0.088 0.000 0.864 158 P CB 1.785 33.571 31.700 0.144 0.000 0.958 159 S N 2.729 118.480 115.700 0.084 0.000 2.446 159 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 159 S C 1.441 176.107 174.600 0.110 0.000 1.016 159 S CA 0.412 58.656 58.200 0.073 0.000 0.943 159 S CB -0.769 62.463 63.200 0.053 0.000 0.786 159 S HN 0.229 nan 8.310 nan 0.000 0.508 160 N N 2.051 120.828 118.700 0.129 0.000 2.049 160 N HA -0.108 4.632 4.740 -0.000 0.000 0.198 160 N C 0.442 176.063 175.510 0.185 0.000 1.030 160 N CA 1.000 54.132 53.050 0.135 0.000 0.870 160 N CB -0.942 37.626 38.487 0.136 0.000 1.045 160 N HN 0.470 nan 8.380 nan 0.000 0.434 161 F N 1.285 121.253 119.950 0.031 0.000 2.659 161 F HA 0.059 4.586 4.527 -0.000 0.000 0.356 161 F C 0.220 176.028 175.800 0.014 0.000 1.273 161 F CA -0.047 57.965 58.000 0.020 0.000 1.243 161 F CB -1.174 37.834 39.000 0.014 0.000 1.683 161 F HN -0.005 nan 8.300 nan 0.000 0.679 162 N N 0.095 118.970 118.700 0.290 0.000 2.056 162 N HA 0.153 4.893 4.740 -0.000 0.000 0.291 162 N C 0.810 176.393 175.510 0.122 0.000 1.096 162 N CA 0.498 53.646 53.050 0.163 0.000 0.725 162 N CB 0.428 38.970 38.487 0.092 0.000 1.802 162 N HN 0.277 nan 8.380 nan 0.000 0.682 163 G N -0.445 108.421 108.800 0.109 0.000 5.371 163 G HA2 0.349 4.308 3.960 -0.000 0.000 0.208 163 G HA3 0.349 4.308 3.960 -0.000 0.000 0.208 163 G C -0.851 174.075 174.900 0.043 0.000 0.815 163 G CA 0.381 45.519 45.100 0.064 0.000 0.735 163 G HN 0.209 nan 8.290 nan 0.000 0.284 164 S N -0.246 115.479 115.700 0.041 0.000 2.333 164 S HA 0.491 4.961 4.470 -0.000 0.000 0.250 164 S C -0.713 173.887 174.600 0.001 0.000 0.959 164 S CA -0.303 57.909 58.200 0.020 0.000 1.037 164 S CB 0.688 63.913 63.200 0.043 0.000 1.215 164 S HN 0.247 nan 8.310 nan 0.000 0.410 165 I N 3.070 123.609 120.570 -0.052 0.000 5.080 165 I HA 0.302 4.472 4.170 -0.000 0.000 0.356 165 I C 1.180 177.244 176.117 -0.089 0.000 1.231 165 I CA 0.155 61.402 61.300 -0.089 0.000 1.458 165 I CB 0.724 38.605 38.000 -0.199 0.000 1.672 165 I HN 0.536 nan 8.210 nan 0.000 0.568 166 D N 0.233 120.589 120.400 -0.073 0.000 2.137 166 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 166 D C 2.268 178.536 176.300 -0.053 0.000 0.970 166 D CA 1.806 55.765 54.000 -0.068 0.000 0.837 166 D CB 0.038 40.803 40.800 -0.058 0.000 0.981 166 D HN 0.353 nan 8.370 nan 0.000 0.475 167 S N 0.985 116.668 115.700 -0.029 0.000 2.356 167 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 167 S C 2.331 176.927 174.600 -0.007 0.000 1.032 167 S CA 0.651 58.846 58.200 -0.009 0.000 1.005 167 S CB -0.797 62.411 63.200 0.012 0.000 0.867 167 S HN 0.227 nan 8.310 nan 0.000 0.449 168 I N 2.067 122.631 120.570 -0.009 0.000 2.091 168 I HA -0.229 3.941 4.170 -0.000 0.000 0.239 168 I C 2.509 178.586 176.117 -0.066 0.000 1.061 168 I CA 1.795 63.085 61.300 -0.017 0.000 1.317 168 I CB -0.652 37.332 38.000 -0.026 0.000 1.031 168 I HN 0.274 nan 8.210 nan 0.000 0.401 169 I N 0.137 120.646 120.570 -0.101 0.000 2.163 169 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 169 I C 2.653 178.706 176.117 -0.108 0.000 1.085 169 I CA 1.307 62.531 61.300 -0.127 0.000 1.347 169 I CB -0.618 37.302 38.000 -0.134 0.000 1.044 169 I HN 0.340 nan 8.210 nan 0.000 0.408 170 Q N 0.401 120.151 119.800 -0.084 0.000 2.234 170 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 170 Q C 2.437 178.414 176.000 -0.038 0.000 0.980 170 Q CA 1.617 57.367 55.803 -0.088 0.000 0.869 170 Q CB -0.305 28.401 28.738 -0.053 0.000 0.912 170 Q HN 0.504 nan 8.270 nan 0.000 0.436 171 S N 0.512 116.227 115.700 0.025 0.000 2.406 171 S HA 0.004 4.474 4.470 -0.000 0.000 0.224 171 S C 1.029 175.733 174.600 0.174 0.000 1.030 171 S CA 0.013 58.290 58.200 0.129 0.000 0.958 171 S CB 0.062 63.323 63.200 0.102 0.000 0.811 171 S HN 0.383 nan 8.310 nan 0.000 0.489 172 N N 1.225 119.952 118.700 0.045 0.000 2.288 172 N HA 0.146 4.886 4.740 -0.000 0.000 0.237 172 N C -0.629 174.902 175.510 0.034 0.000 1.311 172 N CA 0.193 53.260 53.050 0.029 0.000 0.909 172 N CB 0.547 38.985 38.487 -0.082 0.000 1.167 172 N HN -0.023 nan 8.380 nan 0.000 0.476 173 V N 0.790 120.725 119.914 0.035 0.000 2.348 173 V HA 0.329 4.448 4.120 -0.000 0.000 0.270 173 V C 0.553 176.614 176.094 -0.055 0.000 1.037 173 V CA -0.283 62.031 62.300 0.023 0.000 0.872 173 V CB 0.477 32.343 31.823 0.071 0.000 1.002 173 V HN 0.869 nan 8.190 nan 0.000 0.464 174 T N 1.595 116.079 114.554 -0.116 0.000 2.821 174 T HA 0.895 5.245 4.350 -0.000 0.000 0.306 174 T C -0.143 174.498 174.700 -0.098 0.000 1.313 174 T CA 0.224 62.267 62.100 -0.095 0.000 1.012 174 T CB 1.982 70.783 68.868 -0.112 0.000 1.298 174 T HN 1.894 nan 8.240 nan 0.000 0.502 175 G N 1.239 110.003 108.800 -0.060 0.000 2.396 175 G HA2 0.323 4.283 3.960 -0.000 0.000 0.254 175 G HA3 0.323 4.283 3.960 -0.000 0.000 0.254 175 G C 0.110 175.007 174.900 -0.005 0.000 1.248 175 G CA 0.350 45.423 45.100 -0.044 0.000 1.033 175 G HN 2.154 nan 8.290 nan 0.000 0.502 176 S N -0.974 114.730 115.700 0.007 0.000 2.641 176 S HA 0.347 4.816 4.470 -0.000 0.000 0.251 176 S C 1.283 175.941 174.600 0.097 0.000 1.332 176 S CA 1.054 59.283 58.200 0.048 0.000 0.968 176 S CB 0.480 63.706 63.200 0.043 0.000 0.987 176 S HN 1.603 nan 8.310 nan 0.000 0.587 177 Y N 1.893 122.184 120.300 -0.015 0.000 2.090 177 Y HA -0.008 4.541 4.550 -0.000 0.000 0.274 177 Y C 2.349 178.248 175.900 -0.000 0.000 1.110 177 Y CA 2.174 60.269 58.100 -0.009 0.000 1.092 177 Y CB -0.653 37.797 38.460 -0.016 0.000 0.992 177 Y HN 0.585 nan 8.280 nan 0.000 0.479 178 K N 0.146 120.577 120.400 0.053 0.000 2.163 178 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 178 K C 1.673 178.241 176.600 -0.053 0.000 1.048 178 K CA 1.893 58.158 56.287 -0.037 0.000 0.928 178 K CB -0.937 31.587 32.500 0.040 0.000 0.716 178 K HN 0.471 nan 8.250 nan 0.000 0.459 179 D N -0.152 120.236 120.400 -0.020 0.000 2.347 179 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 179 D C 1.493 177.794 176.300 0.002 0.000 0.985 179 D CA 0.249 54.246 54.000 -0.005 0.000 0.879 179 D CB 0.052 40.846 40.800 -0.009 0.000 0.919 179 D HN 0.113 nan 8.370 nan 0.000 0.526 180 C N -0.183 119.092 119.300 -0.042 0.000 2.522 180 C HA 0.074 4.534 4.460 -0.000 0.000 0.280 180 C C 2.516 177.468 174.990 -0.063 0.000 1.303 180 C CA -0.108 58.891 59.018 -0.031 0.000 1.709 180 C CB -0.819 26.889 27.740 -0.052 0.000 2.071 180 C HN 0.314 nan 8.230 nan 0.000 0.492 181 L N 1.353 122.455 121.223 -0.201 0.000 1.994 181 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 181 L C 2.451 179.266 176.870 -0.090 0.000 1.071 181 L CA 2.083 56.789 54.840 -0.224 0.000 0.745 181 L CB -0.828 41.003 42.059 -0.379 0.000 0.892 181 L HN 0.210 nan 8.230 nan 0.000 0.431 182 S N -1.866 113.805 115.700 -0.048 0.000 2.603 182 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 182 S C 1.494 176.137 174.600 0.072 0.000 0.972 182 S CA 0.703 58.909 58.200 0.010 0.000 0.935 182 S CB -0.464 62.745 63.200 0.016 0.000 0.769 182 S HN 0.582 nan 8.310 nan 0.000 0.536 183 Y N 2.083 122.355 120.300 -0.048 0.000 2.353 183 Y HA 0.069 4.619 4.550 -0.000 0.000 0.294 183 Y C 2.119 178.008 175.900 -0.017 0.000 1.135 183 Y CA 0.765 58.847 58.100 -0.029 0.000 1.176 183 Y CB -0.493 37.943 38.460 -0.041 0.000 1.124 183 Y HN 0.104 nan 8.280 nan 0.000 0.537 184 V N -0.039 119.772 119.914 -0.172 0.000 2.283 184 V HA 0.039 4.159 4.120 -0.000 0.000 0.243 184 V C 1.941 177.957 176.094 -0.130 0.000 1.039 184 V CA 1.427 63.550 62.300 -0.294 0.000 1.016 184 V CB -1.961 29.681 31.823 -0.303 0.000 0.650 184 V HN 0.361 nan 8.190 nan 0.000 0.449 185 A N 0.849 123.673 122.820 0.007 0.000 2.711 185 A HA 0.221 4.541 4.320 -0.000 0.000 0.242 185 A C 1.449 179.097 177.584 0.108 0.000 1.607 185 A CA 0.832 52.989 52.037 0.199 0.000 1.370 185 A CB -1.284 17.831 19.000 0.192 0.000 0.934 185 A HN 0.698 nan 8.150 nan 0.000 0.628 186 N N -1.278 117.434 118.700 0.019 0.000 2.182 186 N HA -0.033 4.707 4.740 -0.000 0.000 0.262 186 N C 1.171 176.650 175.510 -0.051 0.000 1.063 186 N CA 0.289 53.332 53.050 -0.012 0.000 0.787 186 N CB -0.028 38.439 38.487 -0.032 0.000 1.699 186 N HN 0.350 nan 8.380 nan 0.000 0.616 187 L N 2.397 123.526 121.223 -0.157 0.000 2.109 187 L HA 0.276 4.616 4.340 -0.000 0.000 0.207 187 L C 2.261 179.174 176.870 0.071 0.000 1.086 187 L CA 1.969 56.733 54.840 -0.127 0.000 0.760 187 L CB -0.905 40.965 42.059 -0.315 0.000 0.910 187 L HN 0.184 nan 8.230 nan 0.000 0.437 188 A N -0.139 122.728 122.820 0.078 0.000 1.896 188 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 188 A C 2.400 180.043 177.584 0.098 0.000 1.206 188 A CA 2.116 54.191 52.037 0.062 0.000 0.647 188 A CB -1.761 17.222 19.000 -0.028 0.000 0.828 188 A HN 0.532 nan 8.150 nan 0.000 0.455 189 G N 0.176 109.031 108.800 0.092 0.000 2.574 189 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 189 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 189 G C 1.410 176.320 174.900 0.016 0.000 1.173 189 G CA 1.266 46.406 45.100 0.067 0.000 0.772 189 G HN 0.556 nan 8.290 nan 0.000 0.585 190 K N 0.076 120.454 120.400 -0.036 0.000 2.519 190 K HA -0.013 4.307 4.320 -0.000 0.000 0.196 190 K C 0.626 177.018 176.600 -0.346 0.000 1.041 190 K CA 0.426 56.607 56.287 -0.177 0.000 0.954 190 K CB -0.222 32.130 32.500 -0.247 0.000 0.774 190 K HN 0.458 nan 8.250 nan 0.000 0.480 191 F N 1.735 121.625 119.950 -0.101 0.000 2.923 191 F HA 0.147 4.674 4.527 -0.000 0.000 0.314 191 F C -0.165 175.600 175.800 -0.058 0.000 1.196 191 F CA -0.839 57.089 58.000 -0.119 0.000 1.320 191 F CB -0.124 38.760 39.000 -0.194 0.000 0.953 191 F HN 0.041 nan 8.300 nan 0.000 0.505 192 D N 0.193 120.630 120.400 0.062 0.000 2.913 192 D HA -0.366 4.274 4.640 -0.000 0.000 0.228 192 D C 0.107 176.450 176.300 0.072 0.000 1.180 192 D CA 1.088 55.126 54.000 0.064 0.000 0.761 192 D CB -1.369 39.475 40.800 0.073 0.000 1.085 192 D HN 0.649 nan 8.370 nan 0.000 0.420 193 N N -0.915 117.827 118.700 0.069 0.000 2.735 193 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 193 N C 0.389 175.861 175.510 -0.062 0.000 1.083 193 N CA 1.126 54.191 53.050 0.025 0.000 0.703 193 N CB -0.908 37.657 38.487 0.130 0.000 1.005 193 N HN 0.549 nan 8.380 nan 0.000 0.550 194 T N -2.860 111.652 114.554 -0.070 0.000 3.248 194 T HA 0.436 4.786 4.350 -0.000 0.000 0.271 194 T C 0.225 174.769 174.700 -0.261 0.000 1.005 194 T CA 0.047 62.069 62.100 -0.130 0.000 0.902 194 T CB 0.110 68.957 68.868 -0.034 0.000 1.102 194 T HN 0.176 nan 8.240 nan 0.000 0.548 195 V N -2.734 116.893 119.914 -0.477 0.000 3.040 195 V HA 0.858 4.978 4.120 -0.000 0.000 0.312 195 V C -1.597 173.840 176.094 -1.095 0.000 1.115 195 V CA -1.116 60.802 62.300 -0.636 0.000 0.998 195 V CB 2.162 33.581 31.823 -0.673 0.000 1.042 195 V HN 0.081 nan 8.190 nan 0.000 0.433 196 D N 1.023 120.842 120.400 -0.968 0.000 2.340 196 D HA 0.768 5.408 4.640 -0.000 0.000 0.240 196 D C -1.192 174.558 176.300 -0.916 0.000 1.001 196 D CA 0.039 53.460 54.000 -0.965 0.000 0.888 196 D CB 1.845 42.366 40.800 -0.466 0.000 1.310 196 D HN 0.518 nan 8.370 nan 0.000 0.474 197 F N 0.527 120.382 119.950 -0.158 0.000 2.508 197 F HA 0.490 5.017 4.527 -0.000 0.000 0.325 197 F C -0.117 175.710 175.800 0.044 0.000 1.090 197 F CA -1.010 56.966 58.000 -0.041 0.000 0.945 197 F CB 1.177 40.202 39.000 0.041 0.000 1.156 197 F HN -0.061 nan 8.300 nan 0.000 0.463 198 L N 5.100 126.446 121.223 0.206 0.000 2.324 198 L HA 0.445 4.785 4.340 -0.000 0.000 0.274 198 L C -1.392 175.714 176.870 0.392 0.000 1.012 198 L CA -0.925 54.046 54.840 0.218 0.000 0.859 198 L CB 1.132 43.207 42.059 0.027 0.000 1.224 198 L HN 0.472 nan 8.230 nan 0.000 0.429 199 L N 1.816 123.131 121.223 0.154 0.000 2.319 199 L HA 0.454 4.794 4.340 -0.000 0.000 0.281 199 L C -0.093 176.300 176.870 -0.794 0.000 1.005 199 L CA -0.704 54.022 54.840 -0.189 0.000 0.828 199 L CB 0.835 42.690 42.059 -0.341 0.000 1.227 199 L HN 0.364 nan 8.230 nan 0.000 0.415 200 C N 4.429 123.039 119.300 -1.149 0.000 2.555 200 C HA 0.436 4.896 4.460 -0.000 0.000 0.385 200 C C 0.673 175.191 174.990 -0.786 0.000 1.296 200 C CA -0.161 58.021 59.018 -1.392 0.000 1.757 200 C CB -1.450 25.160 27.740 -1.883 0.000 2.445 200 C HN 0.704 nan 8.230 nan 0.000 0.571 201 F N 3.768 123.441 119.950 -0.462 0.000 2.819 201 F HA 0.282 4.809 4.527 -0.000 0.000 0.294 201 F C 1.512 177.154 175.800 -0.263 0.000 1.166 201 F CA -0.013 57.812 58.000 -0.291 0.000 1.374 201 F CB -0.080 38.773 39.000 -0.245 0.000 0.956 201 F HN 0.540 nan 8.300 nan 0.000 0.509 202 E N -0.507 119.570 120.200 -0.205 0.000 2.465 202 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 202 E C 1.686 177.997 176.600 -0.482 0.000 1.053 202 E CA 0.237 56.496 56.400 -0.234 0.000 0.869 202 E CB -0.066 29.542 29.700 -0.153 0.000 0.977 202 E HN 0.313 nan 8.360 nan 0.000 0.483 203 S N -0.188 115.235 115.700 -0.461 0.000 2.458 203 S HA 0.108 4.578 4.470 -0.000 0.000 0.223 203 S C 1.268 175.784 174.600 -0.139 0.000 1.019 203 S CA 0.024 57.973 58.200 -0.418 0.000 0.937 203 S CB -0.070 62.904 63.200 -0.377 0.000 0.788 203 S HN 0.161 nan 8.310 nan 0.000 0.511 204 M N 2.617 122.157 119.600 -0.099 0.000 2.628 204 M HA 0.125 4.605 4.480 -0.000 0.000 0.326 204 M C 1.059 177.347 176.300 -0.019 0.000 1.613 204 M CA 0.122 55.396 55.300 -0.043 0.000 1.387 204 M CB 0.183 32.766 32.600 -0.029 0.000 1.761 204 M HN 0.349 nan 8.290 nan 0.000 0.459 205 Q N 0.987 120.784 119.800 -0.005 0.000 2.049 205 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 205 Q C 0.591 176.592 176.000 0.002 0.000 0.971 205 Q CA 0.901 56.711 55.803 0.012 0.000 0.833 205 Q CB 0.101 28.851 28.738 0.020 0.000 0.896 205 Q HN 0.604 nan 8.270 nan 0.000 0.434 206 D N 0.802 121.196 120.400 -0.011 0.000 2.540 206 D HA -0.063 4.577 4.640 -0.000 0.000 0.237 206 D C 0.616 176.900 176.300 -0.026 0.000 1.181 206 D CA 0.183 54.173 54.000 -0.017 0.000 1.119 206 D CB 0.402 41.189 40.800 -0.022 0.000 1.119 206 D HN 0.031 nan 8.370 nan 0.000 0.498 207 Q N 2.050 121.839 119.800 -0.018 0.000 2.084 207 Q HA -0.272 4.068 4.340 -0.000 0.000 0.215 207 Q C 1.612 177.585 176.000 -0.044 0.000 1.020 207 Q CA 1.819 57.608 55.803 -0.025 0.000 0.887 207 Q CB -0.283 28.449 28.738 -0.010 0.000 0.975 207 Q HN 0.525 nan 8.270 nan 0.000 0.413 208 N N -0.159 118.517 118.700 -0.039 0.000 2.184 208 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 208 N C 1.524 176.992 175.510 -0.069 0.000 1.011 208 N CA 1.342 54.363 53.050 -0.049 0.000 0.867 208 N CB -0.149 38.314 38.487 -0.039 0.000 0.993 208 N HN 0.259 nan 8.380 nan 0.000 0.433 209 K N 1.528 121.888 120.400 -0.067 0.000 1.965 209 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 209 K C 2.046 178.573 176.600 -0.122 0.000 1.046 209 K CA 1.561 57.799 56.287 -0.082 0.000 0.944 209 K CB -0.153 32.307 32.500 -0.066 0.000 0.726 209 K HN 0.004 nan 8.250 nan 0.000 0.441 210 K N 1.228 121.551 120.400 -0.128 0.000 2.052 210 K HA -0.302 4.018 4.320 -0.000 0.000 0.215 210 K C 2.123 178.571 176.600 -0.253 0.000 1.053 210 K CA 2.371 58.534 56.287 -0.207 0.000 0.934 210 K CB -0.242 32.169 32.500 -0.148 0.000 0.717 210 K HN 0.103 nan 8.250 nan 0.000 0.450 211 K N -0.051 120.252 120.400 -0.161 0.000 2.147 211 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 211 K C 1.864 178.376 176.600 -0.146 0.000 1.049 211 K CA 1.814 58.017 56.287 -0.139 0.000 0.936 211 K CB -0.028 32.424 32.500 -0.080 0.000 0.722 211 K HN 0.148 nan 8.250 nan 0.000 0.446 212 S N 0.386 115.998 115.700 -0.146 0.000 2.414 212 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 212 S C 1.712 176.200 174.600 -0.188 0.000 1.022 212 S CA 1.062 59.174 58.200 -0.146 0.000 0.958 212 S CB 0.175 63.298 63.200 -0.128 0.000 0.797 212 S HN 0.277 nan 8.310 nan 0.000 0.493 213 V N 0.354 120.135 119.914 -0.222 0.000 3.217 213 V HA 0.068 4.188 4.120 -0.000 0.000 0.264 213 V C 1.747 177.676 176.094 -0.276 0.000 1.135 213 V CA 0.984 63.152 62.300 -0.219 0.000 1.142 213 V CB -0.890 30.813 31.823 -0.199 0.000 0.754 213 V HN 0.388 nan 8.190 nan 0.000 0.484 214 M N 0.505 119.905 119.600 -0.332 0.000 2.384 214 M HA 0.193 4.673 4.480 -0.000 0.000 0.258 214 M C 2.153 178.472 176.300 0.032 0.000 1.130 214 M CA 1.606 56.756 55.300 -0.249 0.000 1.187 214 M CB -0.184 32.180 32.600 -0.394 0.000 1.307 214 M HN 0.418 nan 8.290 nan 0.000 0.468 215 I N -0.488 120.073 120.570 -0.014 0.000 2.916 215 I HA -0.157 4.012 4.170 -0.000 0.000 0.267 215 I C 1.190 177.300 176.117 -0.012 0.000 1.263 215 I CA 1.440 62.751 61.300 0.019 0.000 1.471 215 I CB -0.297 37.706 38.000 0.005 0.000 1.089 215 I HN 0.142 nan 8.210 nan 0.000 0.468 216 D N 1.124 121.494 120.400 -0.051 0.000 2.075 216 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 216 D C 1.978 178.289 176.300 0.018 0.000 0.985 216 D CA 1.847 55.799 54.000 -0.081 0.000 0.834 216 D CB -0.350 40.297 40.800 -0.254 0.000 0.987 216 D HN 0.419 nan 8.370 nan 0.000 0.452 217 L N 1.067 122.347 121.223 0.094 0.000 2.187 217 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 217 L C 1.500 178.357 176.870 -0.023 0.000 1.100 217 L CA 1.642 56.547 54.840 0.107 0.000 0.765 217 L CB -0.820 41.337 42.059 0.163 0.000 0.904 217 L HN 0.066 nan 8.230 nan 0.000 0.437 218 N N 0.280 118.966 118.700 -0.023 0.000 2.062 218 N HA -0.239 4.501 4.740 -0.000 0.000 0.191 218 N C 1.417 176.910 175.510 -0.029 0.000 1.042 218 N CA 1.949 54.949 53.050 -0.082 0.000 0.845 218 N CB -0.446 38.028 38.487 -0.023 0.000 1.024 218 N HN 0.616 nan 8.380 nan 0.000 0.424 219 N N 0.518 119.218 118.700 -0.001 0.000 2.585 219 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 219 N C 1.547 177.075 175.510 0.029 0.000 1.102 219 N CA 0.392 53.449 53.050 0.011 0.000 0.920 219 N CB 0.121 38.610 38.487 0.003 0.000 0.963 219 N HN 0.571 nan 8.380 nan 0.000 0.447 220 Q N 0.564 120.385 119.800 0.034 0.000 2.141 220 Q HA -0.004 4.336 4.340 -0.000 0.000 0.194 220 Q C 2.113 178.155 176.000 0.070 0.000 0.975 220 Q CA 0.491 56.329 55.803 0.058 0.000 0.834 220 Q CB 0.275 29.054 28.738 0.067 0.000 0.916 220 Q HN 0.035 nan 8.270 nan 0.000 0.484 221 V N 1.446 121.376 119.914 0.027 0.000 2.261 221 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 221 V C 2.365 178.543 176.094 0.140 0.000 1.047 221 V CA 1.664 64.022 62.300 0.097 0.000 1.015 221 V CB -0.620 31.243 31.823 0.067 0.000 0.642 221 V HN 0.435 nan 8.190 nan 0.000 0.446 222 I N -0.318 120.296 120.570 0.074 0.000 2.367 222 I HA -0.303 3.867 4.170 -0.000 0.000 0.256 222 I C 2.293 178.452 176.117 0.069 0.000 1.132 222 I CA 1.875 63.213 61.300 0.064 0.000 1.397 222 I CB -0.351 37.668 38.000 0.032 0.000 1.074 222 I HN 0.254 nan 8.210 nan 0.000 0.435 223 K N -1.015 119.435 120.400 0.083 0.000 2.056 223 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 223 K C 2.159 178.809 176.600 0.084 0.000 1.035 223 K CA 1.085 57.413 56.287 0.069 0.000 0.955 223 K CB -0.432 32.107 32.500 0.064 0.000 0.769 223 K HN 0.200 nan 8.250 nan 0.000 0.447 224 F N 3.028 122.969 119.950 -0.016 0.000 2.111 224 F HA -0.353 4.174 4.527 -0.000 0.000 0.300 224 F C 1.877 177.657 175.800 -0.034 0.000 1.088 224 F CA 1.612 59.592 58.000 -0.034 0.000 1.243 224 F CB -0.003 38.965 39.000 -0.054 0.000 0.996 224 F HN 0.010 nan 8.300 nan 0.000 0.483 225 R N 0.459 121.040 120.500 0.135 0.000 2.127 225 R HA -0.152 4.187 4.340 -0.000 0.000 0.219 225 R C 2.022 178.269 176.300 -0.089 0.000 1.133 225 R CA 1.490 57.602 56.100 0.021 0.000 0.890 225 R CB -1.534 28.827 30.300 0.102 0.000 0.804 225 R HN 0.400 nan 8.270 nan 0.000 0.443 226 Q N 0.881 120.668 119.800 -0.023 0.000 2.062 226 Q HA -0.326 4.014 4.340 -0.000 0.000 0.216 226 Q C 1.898 177.852 176.000 -0.075 0.000 1.052 226 Q CA 2.461 58.244 55.803 -0.034 0.000 0.910 226 Q CB -0.608 28.125 28.738 -0.009 0.000 1.043 226 Q HN 0.407 nan 8.270 nan 0.000 0.425 227 D N 0.959 121.306 120.400 -0.087 0.000 2.230 227 D HA -0.182 4.458 4.640 -0.000 0.000 0.189 227 D C 0.281 176.487 176.300 -0.155 0.000 1.006 227 D CA 1.888 55.822 54.000 -0.110 0.000 0.853 227 D CB -0.123 40.613 40.800 -0.107 0.000 0.959 227 D HN 0.529 nan 8.370 nan 0.000 0.449 228 N N -0.615 117.927 118.700 -0.264 0.000 2.410 228 N HA 0.134 4.874 4.740 -0.000 0.000 0.287 228 N C -1.264 174.077 175.510 -0.281 0.000 1.044 228 N CA -0.855 52.031 53.050 -0.273 0.000 0.881 228 N CB 0.911 39.211 38.487 -0.312 0.000 1.405 228 N HN 0.099 nan 8.380 nan 0.000 0.490 229 N N 2.794 121.395 118.700 -0.165 0.000 2.862 229 N HA -0.245 4.495 4.740 -0.000 0.000 0.315 229 N C -0.807 174.649 175.510 -0.089 0.000 1.129 229 N CA 0.783 53.770 53.050 -0.106 0.000 0.806 229 N CB -0.133 38.308 38.487 -0.078 0.000 1.009 229 N HN 0.690 nan 8.380 nan 0.000 0.601 230 L N 0.345 121.534 121.223 -0.057 0.000 3.731 230 L HA 0.480 4.820 4.340 -0.000 0.000 0.195 230 L C 0.070 176.945 176.870 0.008 0.000 1.236 230 L CA -0.311 54.525 54.840 -0.007 0.000 0.985 230 L CB 0.074 42.146 42.059 0.022 0.000 1.729 230 L HN 0.276 nan 8.230 nan 0.000 0.652 231 I N 0.000 120.580 120.570 0.016 0.000 2.984 231 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 231 I CA 0.000 61.312 61.300 0.019 0.000 1.566 231 I CB 0.000 38.020 38.000 0.033 0.000 1.214 231 I HN 0.000 nan 8.210 nan 0.000 0.494