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 1qns_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSFVTISGT QFNIDGKVGY FAGTNCYWCS FLTNHADVDS TFSHISSSGL DATA SEQUENCE KVVRVWGFND VNTQPSPGQI WFQKLSATGS TINTGADGLQ TLDYVVQSAE DATA SEQUENCE QHNLKLIIPF VNNWSDYGGI NAYVNAFGGN ATTWYTNTAA QTQYRKYVQA DATA SEQUENCE VVSRYANSTA IFAWELGNEP RCNGCSTDVI VQWATSVSQY VKSLDSNHLV DATA SEQUENCE TLGDEGLGLS TGDGAYPYTY GEGTDFAKNV QIKSLDFGTF HLYPDSWGTN DATA SEQUENCE YTWGNGWIQT HAAAcLAAGK PcVFEEYGAQ QNPcTNEAPW QTTSLTTRGM DATA SEQUENCE GGDMFWQWGD TFANGAQSNS DPYTVWYNSS NWQcLVKNHV DAIN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.533 177.584 -0.085 0.000 1.274 1 A CA 0.000 51.998 52.037 -0.066 0.000 0.836 1 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 2 S N 0.291 115.925 115.700 -0.110 0.000 2.620 2 S HA 0.681 5.149 4.470 -0.004 0.000 0.244 2 S C -0.539 173.941 174.600 -0.199 0.000 1.192 2 S CA 0.286 58.402 58.200 -0.141 0.000 1.148 2 S CB 0.113 63.227 63.200 -0.144 0.000 1.106 2 S HN 1.284 nan 8.310 nan 0.000 0.474 3 S N 2.654 118.238 115.700 -0.194 0.000 2.806 3 S HA 0.720 5.188 4.470 -0.004 0.000 0.315 3 S C -0.883 173.557 174.600 -0.266 0.000 1.127 3 S CA -0.717 57.328 58.200 -0.259 0.000 0.918 3 S CB 0.306 63.428 63.200 -0.132 0.000 1.240 3 S HN 0.520 nan 8.310 nan 0.000 0.552 4 F N 1.380 121.286 119.950 -0.073 0.000 2.429 4 F HA 0.325 4.849 4.527 -0.005 0.000 0.348 4 F C 0.451 176.191 175.800 -0.101 0.000 1.109 4 F CA -0.893 57.056 58.000 -0.084 0.000 1.232 4 F CB 0.297 39.211 39.000 -0.143 0.000 1.157 4 F HN 0.115 nan 8.300 nan 0.000 0.564 5 V N 2.659 122.612 119.914 0.064 0.000 2.572 5 V HA 0.290 4.408 4.120 -0.004 0.000 0.291 5 V C 0.343 176.385 176.094 -0.087 0.000 1.039 5 V CA -0.003 62.217 62.300 -0.134 0.000 1.055 5 V CB 0.413 31.955 31.823 -0.467 0.000 0.969 5 V HN 0.956 nan 8.190 nan 0.000 0.482 6 T N 2.791 117.317 114.554 -0.047 0.000 2.864 6 T HA 0.755 5.102 4.350 -0.004 0.000 0.289 6 T C -0.699 174.022 174.700 0.035 0.000 1.082 6 T CA -0.841 61.262 62.100 0.004 0.000 1.009 6 T CB 1.697 70.574 68.868 0.015 0.000 1.234 6 T HN 0.255 nan 8.240 nan 0.000 0.526 7 I N 1.529 122.104 120.570 0.009 0.000 2.354 7 I HA 0.476 4.643 4.170 -0.004 0.000 0.292 7 I C -0.274 175.813 176.117 -0.049 0.000 0.989 7 I CA -0.631 60.627 61.300 -0.071 0.000 1.188 7 I CB 1.950 39.884 38.000 -0.110 0.000 1.342 7 I HN 0.613 nan 8.210 nan 0.000 0.457 8 S N 4.237 119.901 115.700 -0.059 0.000 2.596 8 S HA 0.711 5.178 4.470 -0.004 0.000 0.318 8 S C 0.449 175.025 174.600 -0.039 0.000 1.097 8 S CA -0.097 58.085 58.200 -0.029 0.000 1.080 8 S CB 1.585 64.781 63.200 -0.007 0.000 0.991 8 S HN 1.121 nan 8.310 nan 0.000 0.471 9 G N 3.038 111.819 108.800 -0.030 0.000 2.550 9 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.277 9 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.277 9 G C 0.450 175.319 174.900 -0.051 0.000 1.190 9 G CA 0.372 45.456 45.100 -0.027 0.000 0.971 9 G HN 1.255 nan 8.290 nan 0.000 0.559 10 T N -1.387 113.137 114.554 -0.050 0.000 3.269 10 T HA 0.603 4.950 4.350 -0.004 0.000 0.269 10 T C 0.388 175.010 174.700 -0.130 0.000 0.993 10 T CA 0.631 62.685 62.100 -0.077 0.000 0.909 10 T CB 0.311 69.166 68.868 -0.023 0.000 1.115 10 T HN 0.734 nan 8.240 nan 0.000 0.543 11 Q N 0.166 119.876 119.800 -0.150 0.000 2.416 11 Q HA 0.625 4.963 4.340 -0.004 0.000 0.279 11 Q C -1.236 174.607 176.000 -0.262 0.000 1.101 11 Q CA -1.076 54.643 55.803 -0.140 0.000 0.830 11 Q CB 1.711 30.460 28.738 0.018 0.000 1.402 11 Q HN 0.315 nan 8.270 nan 0.000 0.445 12 F N 1.154 121.155 119.950 0.085 0.000 2.379 12 F HA 0.254 4.778 4.527 -0.004 0.000 0.332 12 F C 0.641 176.449 175.800 0.015 0.000 1.096 12 F CA -0.574 57.445 58.000 0.032 0.000 1.105 12 F CB 0.750 39.798 39.000 0.080 0.000 1.189 12 F HN 0.353 nan 8.300 nan 0.000 0.515 13 N N 3.846 122.636 118.700 0.151 0.000 2.511 13 N HA 0.356 5.093 4.740 -0.004 0.000 0.249 13 N C -1.393 174.129 175.510 0.021 0.000 0.971 13 N CA -0.225 52.866 53.050 0.069 0.000 0.938 13 N CB 0.437 38.943 38.487 0.032 0.000 1.131 13 N HN 0.546 nan 8.380 nan 0.000 0.505 14 I N 2.581 123.160 120.570 0.014 0.000 2.354 14 I HA 0.181 4.348 4.170 -0.004 0.000 0.286 14 I C -0.159 175.935 176.117 -0.038 0.000 1.007 14 I CA -0.571 60.704 61.300 -0.042 0.000 1.167 14 I CB 0.983 38.951 38.000 -0.053 0.000 1.320 14 I HN 0.371 nan 8.210 nan 0.000 0.458 15 D N 5.360 125.726 120.400 -0.057 0.000 2.772 15 D HA -0.201 4.436 4.640 -0.004 0.000 0.233 15 D C 1.150 177.429 176.300 -0.036 0.000 1.143 15 D CA 1.656 55.621 54.000 -0.058 0.000 0.700 15 D CB -0.998 39.763 40.800 -0.066 0.000 1.076 15 D HN 1.132 nan 8.370 nan 0.000 0.430 16 G N -1.322 107.464 108.800 -0.023 0.000 2.199 16 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.254 16 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.254 16 G C 0.169 175.072 174.900 0.005 0.000 0.982 16 G CA 0.401 45.495 45.100 -0.010 0.000 0.632 16 G HN 0.302 nan 8.290 nan 0.000 0.529 17 K N 1.012 121.420 120.400 0.012 0.000 2.234 17 K HA 0.612 4.929 4.320 -0.004 0.000 0.277 17 K C -0.006 176.627 176.600 0.056 0.000 1.038 17 K CA -0.516 55.790 56.287 0.032 0.000 0.888 17 K CB 2.186 34.706 32.500 0.033 0.000 1.091 17 K HN 0.148 nan 8.250 nan 0.000 0.467 18 V N 2.079 122.029 119.914 0.060 0.000 2.383 18 V HA 0.750 4.867 4.120 -0.004 0.000 0.275 18 V C 0.660 176.816 176.094 0.103 0.000 1.036 18 V CA -0.300 62.047 62.300 0.079 0.000 0.889 18 V CB 0.965 32.820 31.823 0.052 0.000 0.985 18 V HN 0.970 nan 8.190 nan 0.000 0.459 19 G N 3.342 112.234 108.800 0.153 0.000 2.336 19 G HA2 0.224 4.181 3.960 -0.004 0.000 0.300 19 G HA3 0.224 4.181 3.960 -0.004 0.000 0.300 19 G C -1.589 173.476 174.900 0.275 0.000 1.375 19 G CA -0.901 44.310 45.100 0.186 0.000 0.885 19 G HN 0.515 nan 8.290 nan 0.000 0.599 20 Y N 0.398 120.784 120.300 0.144 0.000 2.702 20 Y HA 0.465 5.013 4.550 -0.005 0.000 0.336 20 Y C 0.502 176.504 175.900 0.171 0.000 1.235 20 Y CA 0.691 58.871 58.100 0.134 0.000 1.492 20 Y CB 0.381 38.872 38.460 0.051 0.000 1.308 20 Y HN 0.672 nan 8.280 nan 0.000 0.589 21 F N 2.936 122.712 119.950 -0.290 0.000 2.577 21 F HA 0.904 5.429 4.527 -0.005 0.000 0.318 21 F C -1.289 174.383 175.800 -0.214 0.000 1.065 21 F CA -1.352 56.552 58.000 -0.161 0.000 0.929 21 F CB 0.995 39.902 39.000 -0.154 0.000 1.237 21 F HN 0.551 nan 8.300 nan 0.000 0.468 22 A N 1.455 124.334 122.820 0.098 0.000 2.337 22 A HA 0.936 5.254 4.320 -0.004 0.000 0.329 22 A C -0.231 177.482 177.584 0.215 0.000 1.146 22 A CA -0.143 51.957 52.037 0.106 0.000 0.800 22 A CB 0.885 19.978 19.000 0.156 0.000 1.220 22 A HN 1.540 nan 8.150 nan 0.000 0.472 23 G N -0.862 108.024 108.800 0.143 0.000 3.021 23 G HA2 0.711 4.669 3.960 -0.004 0.000 0.290 23 G HA3 0.711 4.669 3.960 -0.004 0.000 0.290 23 G C -0.762 174.024 174.900 -0.191 0.000 1.291 23 G CA 0.160 45.250 45.100 -0.017 0.000 0.834 23 G HN 1.133 nan 8.290 nan 0.000 0.564 24 T N -0.672 113.639 114.554 -0.406 0.000 2.821 24 T HA 0.452 4.799 4.350 -0.004 0.000 0.306 24 T C -1.531 172.810 174.700 -0.598 0.000 1.313 24 T CA -0.753 60.910 62.100 -0.727 0.000 1.012 24 T CB 1.506 69.893 68.868 -0.802 0.000 1.298 24 T HN 0.388 nan 8.240 nan 0.000 0.502 25 N N 1.389 119.701 118.700 -0.648 0.000 2.455 25 N HA 0.393 5.130 4.740 -0.004 0.000 0.280 25 N C -0.941 174.137 175.510 -0.720 0.000 1.055 25 N CA -0.126 52.587 53.050 -0.562 0.000 0.961 25 N CB 1.404 39.620 38.487 -0.452 0.000 1.121 25 N HN 0.536 nan 8.380 nan 0.000 0.476 26 C N 5.278 124.110 119.300 -0.780 0.000 3.517 26 C HA 0.194 4.651 4.460 -0.004 0.000 0.202 26 C C 1.450 175.700 174.990 -1.234 0.000 1.370 26 C CA -0.819 57.520 59.018 -1.132 0.000 1.308 26 C CB -1.844 25.252 27.740 -1.073 0.000 1.840 26 C HN 0.885 nan 8.230 nan 0.000 0.525 27 Y N 1.439 121.025 120.300 -1.190 0.000 2.207 27 Y HA -0.100 4.447 4.550 -0.005 0.000 0.287 27 Y C 1.932 177.197 175.900 -1.059 0.000 1.156 27 Y CA 2.007 59.309 58.100 -1.330 0.000 1.182 27 Y CB -0.658 36.632 38.460 -1.951 0.000 0.979 27 Y HN 0.704 nan 8.280 nan 0.000 0.521 28 W N -0.850 119.589 121.300 -1.434 0.000 2.800 28 W HA 0.059 4.717 4.660 -0.003 0.000 0.249 28 W C 1.497 177.642 176.519 -0.624 0.000 1.294 28 W CA 0.227 56.928 57.345 -1.073 0.000 1.402 28 W CB -1.413 27.442 29.460 -1.008 0.000 1.126 28 W HN 0.161 nan 8.180 nan 0.000 0.652 29 C N 1.538 120.312 119.300 -0.877 0.000 2.411 29 C HA -0.191 4.267 4.460 -0.004 0.000 0.279 29 C C 2.876 177.630 174.990 -0.392 0.000 1.288 29 C CA 1.989 60.645 59.018 -0.603 0.000 1.764 29 C CB -1.341 25.960 27.740 -0.732 0.000 1.974 29 C HN 0.379 nan 8.230 nan 0.000 0.498 30 S N 0.314 115.710 115.700 -0.506 0.000 2.474 30 S HA -0.028 4.440 4.470 -0.004 0.000 0.235 30 S C 0.851 175.446 174.600 -0.008 0.000 0.997 30 S CA 1.050 59.073 58.200 -0.295 0.000 0.949 30 S CB -0.257 62.676 63.200 -0.445 0.000 0.766 30 S HN 0.640 nan 8.310 nan 0.000 0.517 31 F N 0.722 120.698 119.950 0.044 0.000 2.661 31 F HA 0.438 4.962 4.527 -0.005 0.000 0.306 31 F C 0.318 176.156 175.800 0.063 0.000 1.094 31 F CA -1.315 56.721 58.000 0.059 0.000 1.254 31 F CB -0.722 38.289 39.000 0.018 0.000 1.040 31 F HN -0.010 nan 8.300 nan 0.000 0.562 32 L N 1.160 122.476 121.223 0.156 0.000 2.410 32 L HA 0.120 4.458 4.340 -0.004 0.000 0.273 32 L C 1.617 178.510 176.870 0.038 0.000 1.152 32 L CA 0.135 55.000 54.840 0.041 0.000 0.855 32 L CB 0.844 42.858 42.059 -0.076 0.000 1.129 32 L HN 0.208 nan 8.230 nan 0.000 0.463 33 T N -2.035 112.518 114.554 -0.001 0.000 3.037 33 T HA 0.019 4.367 4.350 -0.004 0.000 0.251 33 T C 0.777 175.411 174.700 -0.111 0.000 1.079 33 T CA -0.245 61.846 62.100 -0.013 0.000 1.067 33 T CB -0.074 68.795 68.868 0.002 0.000 0.948 33 T HN 0.405 nan 8.240 nan 0.000 0.496 34 N N 1.315 119.924 118.700 -0.153 0.000 2.420 34 N HA 0.180 4.918 4.740 -0.004 0.000 0.249 34 N C 0.679 176.081 175.510 -0.180 0.000 1.033 34 N CA -0.212 52.715 53.050 -0.204 0.000 0.944 34 N CB 0.478 38.849 38.487 -0.193 0.000 1.113 34 N HN 0.398 nan 8.380 nan 0.000 0.502 35 H N 2.238 121.083 119.070 -0.374 0.000 2.390 35 H HA -0.173 4.380 4.556 -0.005 0.000 0.298 35 H C 1.508 176.684 175.328 -0.252 0.000 1.106 35 H CA 1.417 57.118 56.048 -0.577 0.000 1.297 35 H CB 0.445 29.653 29.762 -0.924 0.000 1.375 35 H HN 0.720 nan 8.280 nan 0.000 0.509 36 A N 0.993 123.787 122.820 -0.043 0.000 1.972 36 A HA -0.192 4.126 4.320 -0.004 0.000 0.219 36 A C 1.722 179.276 177.584 -0.049 0.000 1.169 36 A CA 1.916 53.946 52.037 -0.012 0.000 0.635 36 A CB -0.123 18.868 19.000 -0.015 0.000 0.810 36 A HN 0.347 nan 8.150 nan 0.000 0.446 37 D N -0.481 119.826 120.400 -0.154 0.000 2.194 37 D HA -0.037 4.600 4.640 -0.004 0.000 0.204 37 D C 2.050 178.241 176.300 -0.182 0.000 0.964 37 D CA 1.086 54.932 54.000 -0.255 0.000 0.846 37 D CB -0.332 39.991 40.800 -0.795 0.000 0.962 37 D HN 0.239 nan 8.370 nan 0.000 0.490 38 V N 1.712 121.504 119.914 -0.204 0.000 2.295 38 V HA -0.208 3.910 4.120 -0.004 0.000 0.246 38 V C 1.908 177.784 176.094 -0.364 0.000 1.049 38 V CA 1.722 63.813 62.300 -0.349 0.000 1.024 38 V CB -0.360 31.318 31.823 -0.242 0.000 0.648 38 V HN 0.079 nan 8.190 nan 0.000 0.447 39 D N 0.481 120.815 120.400 -0.109 0.000 2.117 39 D HA -0.123 4.515 4.640 -0.004 0.000 0.197 39 D C 2.450 178.630 176.300 -0.200 0.000 0.987 39 D CA 1.812 55.775 54.000 -0.061 0.000 0.829 39 D CB -0.282 40.606 40.800 0.147 0.000 0.961 39 D HN 0.604 nan 8.370 nan 0.000 0.460 40 S N -0.071 115.533 115.700 -0.159 0.000 2.368 40 S HA -0.131 4.336 4.470 -0.004 0.000 0.224 40 S C 2.089 176.327 174.600 -0.603 0.000 1.029 40 S CA 1.463 59.479 58.200 -0.307 0.000 0.988 40 S CB -0.777 62.366 63.200 -0.095 0.000 0.838 40 S HN 0.112 nan 8.310 nan 0.000 0.462 41 T N 2.042 116.453 114.554 -0.238 0.000 2.708 41 T HA 0.044 4.392 4.350 -0.004 0.000 0.266 41 T C 1.378 175.954 174.700 -0.206 0.000 1.037 41 T CA 1.301 63.348 62.100 -0.088 0.000 1.146 41 T CB -0.517 68.422 68.868 0.118 0.000 0.865 41 T HN 0.331 nan 8.240 nan 0.000 0.435 42 F N 1.528 121.154 119.950 -0.541 0.000 2.171 42 F HA -0.017 4.507 4.527 -0.005 0.000 0.300 42 F C 2.884 178.242 175.800 -0.738 0.000 1.090 42 F CA 0.265 57.852 58.000 -0.689 0.000 1.293 42 F CB -1.397 37.170 39.000 -0.722 0.000 1.013 42 F HN 0.137 nan 8.300 nan 0.000 0.486 43 S N -0.855 114.494 115.700 -0.586 0.000 2.370 43 S HA -0.215 4.253 4.470 -0.004 0.000 0.226 43 S C 1.936 176.459 174.600 -0.127 0.000 1.033 43 S CA 1.596 59.623 58.200 -0.290 0.000 1.011 43 S CB -0.468 62.633 63.200 -0.164 0.000 0.852 43 S HN 0.561 nan 8.310 nan 0.000 0.457 44 H N 0.114 119.054 119.070 -0.217 0.000 2.357 44 H HA 0.066 4.619 4.556 -0.005 0.000 0.301 44 H C 2.169 177.390 175.328 -0.179 0.000 1.082 44 H CA 1.467 57.311 56.048 -0.339 0.000 1.342 44 H CB -0.091 29.192 29.762 -0.798 0.000 1.389 44 H HN 0.352 nan 8.280 nan 0.000 0.511 45 I N -0.033 120.343 120.570 -0.323 0.000 2.179 45 I HA -0.300 3.867 4.170 -0.004 0.000 0.242 45 I C 2.738 178.728 176.117 -0.210 0.000 1.088 45 I CA 1.110 62.077 61.300 -0.556 0.000 1.357 45 I CB -0.280 37.159 38.000 -0.936 0.000 1.051 45 I HN 0.212 nan 8.210 nan 0.000 0.409 46 S N 0.595 116.181 115.700 -0.189 0.000 2.356 46 S HA -0.204 4.263 4.470 -0.004 0.000 0.223 46 S C 2.239 176.865 174.600 0.043 0.000 1.032 46 S CA 2.054 60.206 58.200 -0.081 0.000 1.005 46 S CB -0.359 62.812 63.200 -0.048 0.000 0.867 46 S HN 0.602 nan 8.310 nan 0.000 0.449 47 S N 0.192 115.957 115.700 0.109 0.000 2.447 47 S HA 0.055 4.522 4.470 -0.004 0.000 0.233 47 S C 1.818 176.588 174.600 0.283 0.000 1.006 47 S CA 1.160 59.474 58.200 0.190 0.000 0.957 47 S CB -0.536 62.798 63.200 0.224 0.000 0.773 47 S HN 0.428 nan 8.310 nan 0.000 0.507 48 S N 0.685 116.605 115.700 0.366 0.000 2.522 48 S HA 0.355 4.822 4.470 -0.004 0.000 0.227 48 S C 1.548 176.304 174.600 0.259 0.000 0.986 48 S CA 0.598 59.092 58.200 0.488 0.000 0.929 48 S CB -0.328 63.331 63.200 0.764 0.000 0.769 48 S HN 1.113 nan 8.310 nan 0.000 0.529 49 G N 0.759 109.654 108.800 0.158 0.000 2.157 49 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.239 49 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.239 49 G C -0.007 174.929 174.900 0.061 0.000 0.982 49 G CA -0.255 44.899 45.100 0.091 0.000 0.650 49 G HN 0.423 nan 8.290 nan 0.000 0.527 50 L N -0.256 120.994 121.223 0.045 0.000 2.395 50 L HA 0.479 4.816 4.340 -0.004 0.000 0.269 50 L C 1.547 178.360 176.870 -0.096 0.000 1.133 50 L CA -0.267 54.571 54.840 -0.004 0.000 0.812 50 L CB 1.110 43.142 42.059 -0.044 0.000 1.125 50 L HN 0.059 nan 8.230 nan 0.000 0.452 51 K N 1.026 121.367 120.400 -0.099 0.000 2.391 51 K HA 0.264 4.581 4.320 -0.004 0.000 0.197 51 K C -0.681 175.725 176.600 -0.323 0.000 1.087 51 K CA 0.165 56.343 56.287 -0.181 0.000 1.012 51 K CB 1.134 33.560 32.500 -0.122 0.000 0.925 51 K HN 0.324 nan 8.250 nan 0.000 0.547 52 V N 1.755 121.444 119.914 -0.374 0.000 2.709 52 V HA 0.356 4.473 4.120 -0.004 0.000 0.308 52 V C -0.747 175.063 176.094 -0.473 0.000 1.062 52 V CA -1.005 60.985 62.300 -0.516 0.000 0.901 52 V CB 2.191 33.495 31.823 -0.865 0.000 1.003 52 V HN -0.247 nan 8.190 nan 0.000 0.425 53 V N 3.817 123.427 119.914 -0.507 0.000 2.588 53 V HA 0.576 4.693 4.120 -0.004 0.000 0.304 53 V C -0.164 175.702 176.094 -0.380 0.000 1.042 53 V CA -0.844 61.157 62.300 -0.498 0.000 0.877 53 V CB 1.998 33.441 31.823 -0.633 0.000 0.996 53 V HN 0.890 nan 8.190 nan 0.000 0.425 54 R N 3.345 123.650 120.500 -0.325 0.000 2.255 54 R HA 0.734 5.072 4.340 -0.004 0.000 0.326 54 R C -0.872 175.307 176.300 -0.201 0.000 0.986 54 R CA -0.321 55.677 56.100 -0.170 0.000 0.847 54 R CB 1.437 31.708 30.300 -0.048 0.000 1.111 54 R HN 0.750 nan 8.270 nan 0.000 0.452 55 V N 1.088 120.946 119.914 -0.093 0.000 2.823 55 V HA 0.580 4.698 4.120 -0.004 0.000 0.312 55 V C -0.571 175.621 176.094 0.163 0.000 1.072 55 V CA -1.390 60.816 62.300 -0.156 0.000 0.937 55 V CB 1.410 33.109 31.823 -0.207 0.000 1.013 55 V HN 0.788 nan 8.190 nan 0.000 0.430 56 W N 1.858 122.995 121.300 -0.271 0.000 2.251 56 W HA 0.492 5.148 4.660 -0.007 0.000 0.327 56 W C 1.243 177.654 176.519 -0.181 0.000 1.361 56 W CA -0.323 56.773 57.345 -0.415 0.000 1.234 56 W CB 1.178 30.159 29.460 -0.797 0.000 1.212 56 W HN 0.943 nan 8.180 nan 0.000 0.557 57 G N 3.358 112.299 108.800 0.235 0.000 3.434 57 G HA2 0.205 4.163 3.960 -0.004 0.000 0.258 57 G HA3 0.205 4.163 3.960 -0.004 0.000 0.258 57 G C -0.697 174.723 174.900 0.866 0.000 1.128 57 G CA -0.209 45.200 45.100 0.515 0.000 0.792 57 G HN 0.416 nan 8.290 nan 0.000 0.539 58 F N -1.849 118.615 119.950 0.857 0.000 2.613 58 F HA 0.756 5.279 4.527 -0.006 0.000 0.314 58 F C -1.009 175.098 175.800 0.512 0.000 1.075 58 F CA -2.380 56.064 58.000 0.740 0.000 0.945 58 F CB 1.781 41.046 39.000 0.442 0.000 1.310 58 F HN -0.156 nan 8.300 nan 0.000 0.467 59 N N 1.569 120.545 118.700 0.460 0.000 3.151 59 N HA 0.102 4.840 4.740 -0.004 0.000 0.219 59 N C -2.332 173.297 175.510 0.199 0.000 1.434 59 N CA -0.201 52.916 53.050 0.111 0.000 0.767 59 N CB 0.714 38.788 38.487 -0.688 0.000 1.564 59 N HN 0.761 nan 8.380 nan 0.000 0.612 60 D N 1.298 121.844 120.400 0.243 0.000 2.177 60 D HA 0.452 5.089 4.640 -0.004 0.000 0.247 60 D C 0.395 176.741 176.300 0.077 0.000 1.063 60 D CA -0.146 53.927 54.000 0.122 0.000 0.867 60 D CB 2.561 43.391 40.800 0.051 0.000 1.168 60 D HN 0.277 nan 8.370 nan 0.000 0.445 61 V N -0.013 119.924 119.914 0.038 0.000 3.102 61 V HA 0.502 4.620 4.120 -0.004 0.000 0.312 61 V C 0.038 176.072 176.094 -0.100 0.000 1.135 61 V CA -0.775 61.505 62.300 -0.034 0.000 1.022 61 V CB 2.092 33.876 31.823 -0.067 0.000 1.056 61 V HN 0.392 nan 8.190 nan 0.000 0.436 62 N N 0.348 118.974 118.700 -0.124 0.000 2.407 62 N HA 0.168 4.906 4.740 -0.004 0.000 0.182 62 N C 0.229 175.643 175.510 -0.161 0.000 1.079 62 N CA 0.708 53.670 53.050 -0.146 0.000 0.882 62 N CB 0.579 38.985 38.487 -0.134 0.000 1.106 62 N HN 0.989 nan 8.380 nan 0.000 0.461 63 T N -1.837 112.615 114.554 -0.170 0.000 2.841 63 T HA 0.326 4.674 4.350 -0.004 0.000 0.283 63 T C -0.535 173.998 174.700 -0.279 0.000 1.000 63 T CA -0.866 61.121 62.100 -0.188 0.000 0.977 63 T CB 2.186 70.972 68.868 -0.136 0.000 0.979 63 T HN -0.110 nan 8.240 nan 0.000 0.446 64 Q N 2.833 122.413 119.800 -0.367 0.000 2.364 64 Q HA 0.266 4.604 4.340 -0.004 0.000 0.267 64 Q C -1.795 174.002 176.000 -0.337 0.000 0.999 64 Q CA -1.381 54.084 55.803 -0.564 0.000 0.886 64 Q CB 0.594 28.982 28.738 -0.584 0.000 1.243 64 Q HN 0.553 nan 8.270 nan 0.000 0.415 65 P HA 0.054 nan 4.420 nan 0.000 0.275 65 P C -0.852 176.408 177.300 -0.067 0.000 1.266 65 P CA -0.393 62.634 63.100 -0.121 0.000 0.793 65 P CB 0.557 32.239 31.700 -0.030 0.000 1.074 66 S N 0.953 116.641 115.700 -0.019 0.000 2.558 66 S HA 0.070 4.538 4.470 -0.004 0.000 0.291 66 S C -2.075 172.550 174.600 0.041 0.000 1.306 66 S CA -0.351 57.852 58.200 0.005 0.000 1.056 66 S CB -1.353 61.857 63.200 0.016 0.000 0.836 66 S HN 0.387 nan 8.310 nan 0.000 0.504 67 P HA 0.137 nan 4.420 nan 0.000 0.260 67 P C 1.044 178.395 177.300 0.086 0.000 1.172 67 P CA 1.269 64.416 63.100 0.079 0.000 0.760 67 P CB 0.002 31.736 31.700 0.057 0.000 0.773 68 G N 1.522 110.393 108.800 0.118 0.000 2.254 68 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.225 68 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.225 68 G C 0.111 175.085 174.900 0.125 0.000 1.003 68 G CA -0.474 44.689 45.100 0.104 0.000 0.622 68 G HN 0.507 nan 8.290 nan 0.000 0.507 69 Q N 0.829 120.716 119.800 0.145 0.000 2.340 69 Q HA 0.466 4.803 4.340 -0.004 0.000 0.249 69 Q C 0.797 176.940 176.000 0.239 0.000 0.957 69 Q CA -0.238 55.658 55.803 0.154 0.000 0.882 69 Q CB 0.972 29.781 28.738 0.119 0.000 1.235 69 Q HN 0.399 nan 8.270 nan 0.000 0.439 70 I N 3.031 123.705 120.570 0.172 0.000 2.474 70 I HA 0.241 4.408 4.170 -0.004 0.000 0.287 70 I C 0.052 176.287 176.117 0.198 0.000 1.048 70 I CA -0.115 61.279 61.300 0.156 0.000 1.383 70 I CB -0.036 38.007 38.000 0.071 0.000 1.412 70 I HN 0.561 nan 8.210 nan 0.000 0.531 71 W N 6.363 127.685 121.300 0.038 0.000 3.274 71 W HA 0.359 5.016 4.660 -0.004 0.000 0.327 71 W C -1.657 175.030 176.519 0.280 0.000 1.172 71 W CA -0.907 56.454 57.345 0.028 0.000 1.217 71 W CB 0.489 29.977 29.460 0.047 0.000 1.376 71 W HN 0.234 nan 8.180 nan 0.000 0.507 72 F N 1.443 121.520 119.950 0.210 0.000 2.582 72 F HA 0.235 4.761 4.527 -0.002 0.000 0.290 72 F C 0.843 176.756 175.800 0.188 0.000 1.115 72 F CA 0.187 58.276 58.000 0.150 0.000 1.445 72 F CB 0.088 39.297 39.000 0.348 0.000 1.126 72 F HN 0.409 nan 8.300 nan 0.000 0.574 73 Q N 0.325 120.410 119.800 0.474 0.000 2.320 73 Q HA 0.276 4.613 4.340 -0.004 0.000 0.272 73 Q C -1.299 174.948 176.000 0.412 0.000 1.023 73 Q CA -0.717 55.316 55.803 0.384 0.000 0.855 73 Q CB 2.427 31.193 28.738 0.047 0.000 1.367 73 Q HN 0.067 nan 8.270 nan 0.000 0.406 74 K N 4.814 125.454 120.400 0.400 0.000 2.307 74 K HA 0.457 4.774 4.320 -0.004 0.000 0.263 74 K C -1.378 175.244 176.600 0.037 0.000 0.973 74 K CA -0.451 55.902 56.287 0.110 0.000 0.846 74 K CB 0.738 33.197 32.500 -0.068 0.000 1.100 74 K HN 0.609 nan 8.250 nan 0.000 0.438 75 L N 3.198 124.371 121.223 -0.084 0.000 2.272 75 L HA 0.360 4.697 4.340 -0.004 0.000 0.289 75 L C -0.195 176.526 176.870 -0.249 0.000 1.032 75 L CA -0.487 54.250 54.840 -0.171 0.000 0.810 75 L CB 1.643 43.503 42.059 -0.331 0.000 1.205 75 L HN 0.616 nan 8.230 nan 0.000 0.422 76 S N 1.618 117.186 115.700 -0.220 0.000 2.546 76 S HA 0.608 5.075 4.470 -0.004 0.000 0.274 76 S C 0.617 175.102 174.600 -0.191 0.000 1.121 76 S CA 0.005 58.082 58.200 -0.206 0.000 0.887 76 S CB 1.959 65.111 63.200 -0.080 0.000 1.094 76 S HN 0.647 nan 8.310 nan 0.000 0.474 77 A N 2.175 124.886 122.820 -0.181 0.000 2.121 77 A HA 0.075 4.392 4.320 -0.004 0.000 0.218 77 A C 1.644 179.263 177.584 0.060 0.000 1.154 77 A CA 1.817 53.837 52.037 -0.029 0.000 0.679 77 A CB -0.888 18.089 19.000 -0.038 0.000 0.795 77 A HN 1.235 nan 8.150 nan 0.000 0.458 78 T N -4.014 110.557 114.554 0.029 0.000 3.174 78 T HA 0.494 4.841 4.350 -0.004 0.000 0.269 78 T C 0.460 175.195 174.700 0.060 0.000 1.017 78 T CA 0.418 62.544 62.100 0.044 0.000 0.899 78 T CB -0.077 68.803 68.868 0.020 0.000 1.077 78 T HN 1.680 nan 8.240 nan 0.000 0.552 79 G N 0.456 109.310 108.800 0.089 0.000 3.162 79 G HA2 0.226 4.184 3.960 -0.004 0.000 0.599 79 G HA3 0.226 4.184 3.960 -0.004 0.000 0.599 79 G C -0.684 174.279 174.900 0.105 0.000 1.335 79 G CA -0.846 44.316 45.100 0.103 0.000 1.091 79 G HN 0.359 nan 8.290 nan 0.000 0.570 80 S N 0.343 116.134 115.700 0.152 0.000 2.672 80 S HA 0.896 5.364 4.470 -0.004 0.000 0.276 80 S C 0.322 175.025 174.600 0.172 0.000 1.207 80 S CA -0.305 57.991 58.200 0.160 0.000 1.002 80 S CB 1.681 65.018 63.200 0.229 0.000 0.998 80 S HN 0.873 nan 8.310 nan 0.000 0.542 81 T N 1.835 116.518 114.554 0.216 0.000 2.881 81 T HA 0.487 4.834 4.350 -0.004 0.000 0.290 81 T C -0.573 174.327 174.700 0.333 0.000 1.000 81 T CA -0.367 61.895 62.100 0.271 0.000 0.978 81 T CB 0.589 69.663 68.868 0.344 0.000 0.997 81 T HN 0.398 nan 8.240 nan 0.000 0.443 82 I N 3.581 124.298 120.570 0.245 0.000 2.312 82 I HA 0.301 4.468 4.170 -0.004 0.000 0.290 82 I C 0.221 176.382 176.117 0.073 0.000 1.008 82 I CA -0.779 60.658 61.300 0.227 0.000 1.226 82 I CB 0.948 39.096 38.000 0.247 0.000 1.371 82 I HN 0.430 nan 8.210 nan 0.000 0.468 83 N N 4.679 123.314 118.700 -0.109 0.000 2.415 83 N HA 0.089 4.827 4.740 -0.004 0.000 0.246 83 N C 0.637 176.028 175.510 -0.198 0.000 1.078 83 N CA -0.168 52.647 53.050 -0.392 0.000 0.942 83 N CB 0.766 38.517 38.487 -1.226 0.000 1.140 83 N HN 0.660 nan 8.380 nan 0.000 0.501 84 T N -0.164 114.320 114.554 -0.118 0.000 3.186 84 T HA 0.353 4.701 4.350 -0.004 0.000 0.257 84 T C 0.903 175.566 174.700 -0.061 0.000 1.029 84 T CA -0.540 61.512 62.100 -0.080 0.000 0.916 84 T CB -0.087 68.749 68.868 -0.053 0.000 1.041 84 T HN 0.284 nan 8.240 nan 0.000 0.562 85 G N 0.356 109.106 108.800 -0.084 0.000 2.525 85 G HA2 0.563 4.521 3.960 -0.004 0.000 0.287 85 G HA3 0.563 4.521 3.960 -0.004 0.000 0.287 85 G C 1.205 176.093 174.900 -0.019 0.000 1.350 85 G CA -0.398 44.679 45.100 -0.039 0.000 1.039 85 G HN 0.293 nan 8.290 nan 0.000 0.513 86 A N -0.290 122.537 122.820 0.012 0.000 1.972 86 A HA -0.047 4.270 4.320 -0.004 0.000 0.219 86 A C 1.736 179.350 177.584 0.050 0.000 1.169 86 A CA 2.228 54.287 52.037 0.037 0.000 0.635 86 A CB -0.389 18.630 19.000 0.033 0.000 0.810 86 A HN 0.592 nan 8.150 nan 0.000 0.446 87 D N -1.403 119.017 120.400 0.034 0.000 2.325 87 D HA 0.323 4.961 4.640 -0.004 0.000 0.225 87 D C 0.843 177.137 176.300 -0.010 0.000 1.096 87 D CA 0.716 54.749 54.000 0.055 0.000 0.844 87 D CB -0.276 40.584 40.800 0.100 0.000 0.925 87 D HN 0.318 nan 8.370 nan 0.000 0.513 88 G N -0.113 108.675 108.800 -0.021 0.000 3.356 88 G HA2 0.287 4.244 3.960 -0.004 0.000 0.178 88 G HA3 0.287 4.244 3.960 -0.004 0.000 0.178 88 G C 0.685 175.642 174.900 0.096 0.000 1.130 88 G CA -0.675 44.433 45.100 0.013 0.000 0.800 88 G HN 0.138 nan 8.290 nan 0.000 0.669 89 L N 0.687 121.833 121.223 -0.129 0.000 2.450 89 L HA -0.074 4.263 4.340 -0.004 0.000 0.224 89 L C 2.949 179.774 176.870 -0.074 0.000 1.149 89 L CA 0.749 55.411 54.840 -0.296 0.000 0.816 89 L CB -0.207 41.697 42.059 -0.258 0.000 0.932 89 L HN 0.482 nan 8.230 nan 0.000 0.449 90 Q N -1.011 118.795 119.800 0.010 0.000 2.226 90 Q HA -0.219 4.119 4.340 -0.004 0.000 0.204 90 Q C 2.269 178.351 176.000 0.136 0.000 0.975 90 Q CA 1.881 57.731 55.803 0.078 0.000 0.866 90 Q CB -0.184 28.600 28.738 0.077 0.000 0.915 90 Q HN 0.428 nan 8.270 nan 0.000 0.440 91 T N 0.482 115.136 114.554 0.167 0.000 2.777 91 T HA -0.128 4.220 4.350 -0.004 0.000 0.266 91 T C 1.675 176.488 174.700 0.189 0.000 1.040 91 T CA 0.795 63.032 62.100 0.227 0.000 1.141 91 T CB -0.069 68.994 68.868 0.324 0.000 0.868 91 T HN 0.175 nan 8.240 nan 0.000 0.444 92 L N 1.332 122.633 121.223 0.130 0.000 2.141 92 L HA 0.041 4.379 4.340 -0.004 0.000 0.209 92 L C 1.908 178.805 176.870 0.046 0.000 1.094 92 L CA 1.834 56.715 54.840 0.067 0.000 0.763 92 L CB -0.728 41.319 42.059 -0.020 0.000 0.908 92 L HN 0.180 nan 8.230 nan 0.000 0.437 93 D N -1.353 119.134 120.400 0.145 0.000 2.123 93 D HA -0.276 4.361 4.640 -0.004 0.000 0.196 93 D C 1.961 178.282 176.300 0.035 0.000 0.992 93 D CA 1.589 55.694 54.000 0.174 0.000 0.833 93 D CB -0.308 40.603 40.800 0.185 0.000 0.954 93 D HN 0.474 nan 8.370 nan 0.000 0.455 94 Y N 1.132 121.383 120.300 -0.082 0.000 2.293 94 Y HA -0.172 4.375 4.550 -0.004 0.000 0.291 94 Y C 2.197 177.975 175.900 -0.203 0.000 1.137 94 Y CA 0.815 58.787 58.100 -0.213 0.000 1.202 94 Y CB -0.058 38.151 38.460 -0.417 0.000 0.990 94 Y HN -0.211 nan 8.280 nan 0.000 0.537 95 V N -1.094 118.765 119.914 -0.092 0.000 2.287 95 V HA -0.330 3.787 4.120 -0.004 0.000 0.248 95 V C 2.240 178.253 176.094 -0.135 0.000 1.053 95 V CA 1.881 64.084 62.300 -0.162 0.000 1.027 95 V CB -0.867 30.878 31.823 -0.131 0.000 0.646 95 V HN 0.303 nan 8.190 nan 0.000 0.447 96 V N -0.303 119.472 119.914 -0.232 0.000 2.358 96 V HA -0.310 3.808 4.120 -0.004 0.000 0.246 96 V C 2.415 178.386 176.094 -0.206 0.000 1.047 96 V CA 2.250 64.381 62.300 -0.280 0.000 1.035 96 V CB -0.698 30.804 31.823 -0.535 0.000 0.658 96 V HN 0.629 nan 8.190 nan 0.000 0.452 97 Q N -0.159 119.493 119.800 -0.247 0.000 2.096 97 Q HA -0.250 4.088 4.340 -0.004 0.000 0.204 97 Q C 2.459 178.275 176.000 -0.306 0.000 0.982 97 Q CA 2.224 57.854 55.803 -0.288 0.000 0.850 97 Q CB -0.222 28.274 28.738 -0.403 0.000 0.901 97 Q HN 0.585 nan 8.270 nan 0.000 0.422 98 S N -0.697 114.785 115.700 -0.364 0.000 2.406 98 S HA -0.055 4.413 4.470 -0.004 0.000 0.228 98 S C 1.871 176.607 174.600 0.227 0.000 1.020 98 S CA 0.940 59.079 58.200 -0.101 0.000 0.965 98 S CB -0.236 62.860 63.200 -0.174 0.000 0.798 98 S HN 0.535 nan 8.310 nan 0.000 0.488 99 A N 1.233 124.144 122.820 0.152 0.000 1.902 99 A HA -0.095 4.222 4.320 -0.004 0.000 0.217 99 A C 1.943 179.467 177.584 -0.101 0.000 1.181 99 A CA 1.657 53.665 52.037 -0.048 0.000 0.623 99 A CB -0.731 18.167 19.000 -0.171 0.000 0.818 99 A HN 0.683 nan 8.150 nan 0.000 0.443 100 E N -0.792 119.340 120.200 -0.114 0.000 2.085 100 E HA -0.272 4.076 4.350 -0.004 0.000 0.194 100 E C 2.256 178.775 176.600 -0.137 0.000 0.994 100 E CA 1.440 57.765 56.400 -0.126 0.000 0.801 100 E CB -0.160 29.468 29.700 -0.120 0.000 0.743 100 E HN 0.831 nan 8.360 nan 0.000 0.453 101 Q N 0.207 119.910 119.800 -0.160 0.000 2.079 101 Q HA -0.164 4.173 4.340 -0.004 0.000 0.200 101 Q C 1.141 176.949 176.000 -0.318 0.000 0.974 101 Q CA 1.391 57.038 55.803 -0.260 0.000 0.840 101 Q CB 0.032 28.553 28.738 -0.362 0.000 0.898 101 Q HN 0.426 nan 8.270 nan 0.000 0.430 102 H N 0.060 119.069 119.070 -0.101 0.000 2.533 102 H HA 0.223 4.777 4.556 -0.004 0.000 0.271 102 H C -0.509 174.729 175.328 -0.150 0.000 1.000 102 H CA 0.502 56.483 56.048 -0.111 0.000 1.149 102 H CB 0.052 29.753 29.762 -0.101 0.000 1.375 102 H HN 0.426 nan 8.280 nan 0.000 0.582 103 N N 0.369 119.018 118.700 -0.083 0.000 2.758 103 N HA -0.169 4.569 4.740 -0.004 0.000 0.248 103 N C -1.239 174.177 175.510 -0.156 0.000 1.076 103 N CA 0.010 52.993 53.050 -0.111 0.000 0.696 103 N CB -1.149 37.287 38.487 -0.085 0.000 0.979 103 N HN 0.281 nan 8.380 nan 0.000 0.550 104 L N -0.356 120.737 121.223 -0.217 0.000 2.333 104 L HA 0.580 4.917 4.340 -0.004 0.000 0.269 104 L C 0.289 176.975 176.870 -0.307 0.000 1.010 104 L CA -0.951 53.691 54.840 -0.331 0.000 0.818 104 L CB 1.349 43.065 42.059 -0.571 0.000 1.306 104 L HN -0.061 nan 8.230 nan 0.000 0.430 105 K N 2.753 122.963 120.400 -0.317 0.000 2.208 105 K HA 0.703 5.021 4.320 -0.004 0.000 0.247 105 K C -1.022 175.389 176.600 -0.315 0.000 0.953 105 K CA -0.580 55.557 56.287 -0.251 0.000 0.837 105 K CB 2.429 34.856 32.500 -0.122 0.000 1.131 105 K HN 0.422 nan 8.250 nan 0.000 0.431 106 L N 2.636 123.697 121.223 -0.271 0.000 2.346 106 L HA 0.549 4.887 4.340 -0.004 0.000 0.276 106 L C -0.136 176.603 176.870 -0.217 0.000 1.006 106 L CA -0.879 53.793 54.840 -0.280 0.000 0.817 106 L CB 1.504 43.398 42.059 -0.274 0.000 1.272 106 L HN 0.390 nan 8.230 nan 0.000 0.421 107 I N 4.181 124.640 120.570 -0.185 0.000 2.321 107 I HA 0.377 4.545 4.170 -0.004 0.000 0.291 107 I C -0.431 175.683 176.117 -0.005 0.000 0.998 107 I CA -0.230 61.031 61.300 -0.065 0.000 1.227 107 I CB 1.387 39.374 38.000 -0.020 0.000 1.368 107 I HN 0.420 nan 8.210 nan 0.000 0.466 108 I N 8.779 129.356 120.570 0.013 0.000 2.466 108 I HA 0.313 4.481 4.170 -0.004 0.000 0.279 108 I C -2.381 173.757 176.117 0.036 0.000 1.033 108 I CA -1.913 59.444 61.300 0.095 0.000 1.123 108 I CB 1.728 39.821 38.000 0.154 0.000 1.237 108 I HN 0.258 nan 8.210 nan 0.000 0.460 109 P HA 0.207 nan 4.420 nan 0.000 0.278 109 P C -0.135 177.351 177.300 0.311 0.000 1.238 109 P CA -0.168 63.024 63.100 0.154 0.000 0.794 109 P CB 0.977 32.875 31.700 0.330 0.000 0.955 110 F N 0.721 121.040 119.950 0.615 0.000 2.698 110 F HA 0.224 4.748 4.527 -0.005 0.000 0.295 110 F C 1.200 177.448 175.800 0.747 0.000 1.124 110 F CA 0.257 58.681 58.000 0.705 0.000 1.426 110 F CB 0.301 39.617 39.000 0.528 0.000 1.120 110 F HN 0.068 nan 8.300 nan 0.000 0.583 111 V N -0.348 119.876 119.914 0.517 0.000 3.120 111 V HA 0.416 4.534 4.120 -0.004 0.000 0.303 111 V C -1.454 174.147 176.094 -0.822 0.000 1.238 111 V CA -0.928 61.294 62.300 -0.130 0.000 1.008 111 V CB 2.179 34.057 31.823 0.091 0.000 1.064 111 V HN -0.031 nan 8.190 nan 0.000 0.434 112 N N 3.052 120.967 118.700 -1.309 0.000 2.456 112 N HA 0.312 5.050 4.740 -0.004 0.000 0.288 112 N C 0.595 175.696 175.510 -0.681 0.000 1.059 112 N CA 0.239 52.714 53.050 -0.958 0.000 0.946 112 N CB 1.591 39.602 38.487 -0.794 0.000 1.150 112 N HN 0.822 nan 8.380 nan 0.000 0.479 113 N N 2.211 120.505 118.700 -0.677 0.000 2.188 113 N HA -0.039 4.698 4.740 -0.004 0.000 0.184 113 N C -0.282 174.769 175.510 -0.766 0.000 1.018 113 N CA 1.161 53.695 53.050 -0.859 0.000 0.858 113 N CB 0.113 37.937 38.487 -1.106 0.000 0.989 113 N HN 0.513 nan 8.380 nan 0.000 0.426 114 W N 0.067 121.260 121.300 -0.178 0.000 2.183 114 W HA 0.237 4.897 4.660 -0.001 0.000 0.348 114 W C 1.669 178.121 176.519 -0.111 0.000 1.257 114 W CA -0.754 56.526 57.345 -0.107 0.000 1.324 114 W CB 0.493 29.934 29.460 -0.030 0.000 1.144 114 W HN -0.070 nan 8.180 nan 0.000 0.622 115 S N -0.880 114.936 115.700 0.194 0.000 2.603 115 S HA -0.039 4.428 4.470 -0.004 0.000 0.220 115 S C -0.012 174.629 174.600 0.068 0.000 0.967 115 S CA -0.113 58.129 58.200 0.070 0.000 0.920 115 S CB -0.570 62.656 63.200 0.044 0.000 0.773 115 S HN 0.376 nan 8.310 nan 0.000 0.529 116 D N 2.067 122.551 120.400 0.141 0.000 2.417 116 D HA 0.070 4.707 4.640 -0.004 0.000 0.250 116 D C -0.252 176.195 176.300 0.245 0.000 1.166 116 D CA 0.145 54.201 54.000 0.093 0.000 0.881 116 D CB 0.030 40.969 40.800 0.233 0.000 1.164 116 D HN 0.376 nan 8.370 nan 0.000 0.467 117 Y N 1.028 121.482 120.300 0.257 0.000 3.589 117 Y HA -0.274 4.276 4.550 0.000 0.000 0.218 117 Y C 1.601 177.625 175.900 0.207 0.000 1.234 117 Y CA 0.724 58.986 58.100 0.271 0.000 1.576 117 Y CB -1.872 36.891 38.460 0.505 0.000 1.487 117 Y HN 0.818 nan 8.280 nan 0.000 0.616 118 G N -1.940 106.940 108.800 0.133 0.000 4.890 118 G HA2 0.105 4.062 3.960 -0.004 0.000 0.221 118 G HA3 0.105 4.062 3.960 -0.004 0.000 0.221 118 G C 1.562 176.460 174.900 -0.003 0.000 1.472 118 G CA 1.053 46.185 45.100 0.053 0.000 0.962 118 G HN 2.100 nan 8.290 nan 0.000 0.671 119 G N -0.232 108.537 108.800 -0.051 0.000 2.697 119 G HA2 -0.064 3.893 3.960 -0.004 0.000 0.240 119 G HA3 -0.064 3.893 3.960 -0.004 0.000 0.240 119 G C 0.974 175.766 174.900 -0.179 0.000 1.346 119 G CA 0.476 45.449 45.100 -0.212 0.000 0.887 119 G HN 1.428 nan 8.290 nan 0.000 0.569 120 I N 0.799 121.071 120.570 -0.497 0.000 2.248 120 I HA -0.241 3.927 4.170 -0.004 0.000 0.248 120 I C 2.688 178.640 176.117 -0.275 0.000 1.107 120 I CA 1.938 62.784 61.300 -0.756 0.000 1.373 120 I CB -0.285 37.036 38.000 -1.131 0.000 1.055 120 I HN 0.683 nan 8.210 nan 0.000 0.418 121 N N 1.257 119.853 118.700 -0.173 0.000 2.205 121 N HA -0.193 4.545 4.740 -0.004 0.000 0.186 121 N C 1.895 177.395 175.510 -0.016 0.000 1.015 121 N CA 1.458 54.468 53.050 -0.067 0.000 0.862 121 N CB 0.117 38.575 38.487 -0.049 0.000 0.986 121 N HN 0.368 nan 8.380 nan 0.000 0.429 122 A N -0.024 122.791 122.820 -0.009 0.000 1.930 122 A HA -0.117 4.200 4.320 -0.004 0.000 0.217 122 A C 1.727 179.284 177.584 -0.044 0.000 1.175 122 A CA 0.865 52.874 52.037 -0.047 0.000 0.627 122 A CB -0.790 18.165 19.000 -0.076 0.000 0.815 122 A HN 0.423 nan 8.150 nan 0.000 0.443 123 Y N -0.450 119.874 120.300 0.041 0.000 2.200 123 Y HA -0.132 4.415 4.550 -0.005 0.000 0.290 123 Y C 2.577 178.593 175.900 0.193 0.000 1.137 123 Y CA 1.399 59.652 58.100 0.255 0.000 1.163 123 Y CB -0.499 38.299 38.460 0.563 0.000 0.988 123 Y HN 0.092 nan 8.280 nan 0.000 0.518 124 V N 0.486 120.561 119.914 0.268 0.000 2.407 124 V HA -0.297 3.820 4.120 -0.004 0.000 0.248 124 V C 1.883 178.009 176.094 0.054 0.000 1.055 124 V CA 1.893 64.293 62.300 0.167 0.000 1.049 124 V CB -0.567 31.307 31.823 0.086 0.000 0.662 124 V HN 0.468 nan 8.190 nan 0.000 0.455 125 N N 0.532 119.222 118.700 -0.016 0.000 2.166 125 N HA -0.110 4.628 4.740 -0.004 0.000 0.186 125 N C 1.802 177.221 175.510 -0.151 0.000 1.019 125 N CA 1.713 54.719 53.050 -0.073 0.000 0.856 125 N CB -0.360 38.073 38.487 -0.090 0.000 0.993 125 N HN 0.519 nan 8.380 nan 0.000 0.426 126 A N -0.538 122.101 122.820 -0.302 0.000 1.903 126 A HA 0.105 4.423 4.320 -0.004 0.000 0.213 126 A C 1.122 178.377 177.584 -0.548 0.000 1.185 126 A CA 0.738 52.414 52.037 -0.602 0.000 0.628 126 A CB -0.223 18.058 19.000 -1.199 0.000 0.830 126 A HN 0.191 nan 8.150 nan 0.000 0.446 127 F N -0.778 119.219 119.950 0.078 0.000 2.682 127 F HA 0.456 4.982 4.527 -0.003 0.000 0.308 127 F C 1.481 177.318 175.800 0.062 0.000 1.093 127 F CA -0.076 57.971 58.000 0.078 0.000 1.244 127 F CB -0.217 38.854 39.000 0.119 0.000 1.052 127 F HN 0.435 nan 8.300 nan 0.000 0.573 128 G N 0.384 109.281 108.800 0.161 0.000 2.693 128 G HA2 0.281 4.238 3.960 -0.004 0.000 0.226 128 G HA3 0.281 4.238 3.960 -0.004 0.000 0.226 128 G C 0.524 175.496 174.900 0.120 0.000 1.354 128 G CA -0.360 44.806 45.100 0.111 0.000 0.873 128 G HN 1.255 nan 8.290 nan 0.000 0.562 129 G N -0.623 108.226 108.800 0.083 0.000 2.562 129 G HA2 0.332 4.289 3.960 -0.004 0.000 0.250 129 G HA3 0.332 4.289 3.960 -0.004 0.000 0.250 129 G C -0.002 174.939 174.900 0.068 0.000 1.269 129 G CA 1.195 46.339 45.100 0.073 0.000 0.919 129 G HN 3.048 nan 8.290 nan 0.000 0.574 130 N N -2.051 116.690 118.700 0.069 0.000 3.204 130 N HA 0.753 5.490 4.740 -0.004 0.000 0.285 130 N C 1.080 176.620 175.510 0.049 0.000 1.536 130 N CA 0.830 53.911 53.050 0.051 0.000 0.832 130 N CB 0.736 39.245 38.487 0.037 0.000 1.645 130 N HN 1.681 nan 8.380 nan 0.000 0.586 131 A N -1.063 121.760 122.820 0.006 0.000 2.125 131 A HA -0.043 4.274 4.320 -0.004 0.000 0.219 131 A C 1.596 179.174 177.584 -0.010 0.000 1.156 131 A CA 2.277 54.281 52.037 -0.055 0.000 0.671 131 A CB -1.366 17.582 19.000 -0.087 0.000 0.794 131 A HN 0.869 nan 8.150 nan 0.000 0.459 132 T N -4.035 110.555 114.554 0.060 0.000 3.040 132 T HA -0.043 4.304 4.350 -0.004 0.000 0.252 132 T C 1.714 176.512 174.700 0.165 0.000 1.064 132 T CA 1.394 63.576 62.100 0.136 0.000 1.110 132 T CB -0.739 68.184 68.868 0.092 0.000 0.921 132 T HN 0.509 nan 8.240 nan 0.000 0.480 133 T N -2.517 112.099 114.554 0.103 0.000 3.113 133 T HA -0.004 4.344 4.350 -0.004 0.000 0.256 133 T C 1.464 176.193 174.700 0.049 0.000 1.131 133 T CA 0.058 62.205 62.100 0.077 0.000 1.074 133 T CB -0.844 68.054 68.868 0.051 0.000 0.944 133 T HN 0.557 nan 8.240 nan 0.000 0.516 134 W N 1.573 122.758 121.300 -0.192 0.000 2.321 134 W HA -0.180 4.479 4.660 -0.002 0.000 0.306 134 W C 1.313 177.573 176.519 -0.431 0.000 1.217 134 W CA 1.062 58.198 57.345 -0.349 0.000 1.257 134 W CB -0.522 28.596 29.460 -0.569 0.000 1.145 134 W HN 0.307 nan 8.180 nan 0.000 0.509 135 Y N -0.195 119.950 120.300 -0.259 0.000 2.315 135 Y HA -0.174 4.373 4.550 -0.004 0.000 0.288 135 Y C 2.461 178.162 175.900 -0.331 0.000 1.154 135 Y CA 2.058 59.846 58.100 -0.520 0.000 1.229 135 Y CB -0.975 37.264 38.460 -0.368 0.000 0.980 135 Y HN 0.062 nan 8.280 nan 0.000 0.540 136 T N -3.581 110.912 114.554 -0.102 0.000 3.252 136 T HA 0.129 4.477 4.350 -0.004 0.000 0.286 136 T C 0.015 174.643 174.700 -0.120 0.000 1.013 136 T CA -0.567 61.489 62.100 -0.073 0.000 0.914 136 T CB -0.476 68.390 68.868 -0.004 0.000 1.131 136 T HN 0.022 nan 8.240 nan 0.000 0.529 137 N N 1.732 120.306 118.700 -0.209 0.000 2.415 137 N HA 0.147 4.885 4.740 -0.004 0.000 0.246 137 N C 0.947 176.324 175.510 -0.222 0.000 1.078 137 N CA 0.069 53.015 53.050 -0.173 0.000 0.942 137 N CB 1.377 39.774 38.487 -0.151 0.000 1.140 137 N HN 0.139 nan 8.380 nan 0.000 0.501 138 T N 2.684 117.147 114.554 -0.151 0.000 2.684 138 T HA -0.143 4.205 4.350 -0.004 0.000 0.267 138 T C 1.778 176.344 174.700 -0.223 0.000 1.036 138 T CA 1.858 63.861 62.100 -0.161 0.000 1.148 138 T CB -0.169 68.635 68.868 -0.106 0.000 0.863 138 T HN 0.676 nan 8.240 nan 0.000 0.436 139 A N 1.444 124.119 122.820 -0.243 0.000 1.902 139 A HA 0.157 4.474 4.320 -0.004 0.000 0.217 139 A C 2.657 179.772 177.584 -0.782 0.000 1.181 139 A CA 1.856 53.634 52.037 -0.432 0.000 0.623 139 A CB -1.116 17.691 19.000 -0.323 0.000 0.818 139 A HN 0.517 nan 8.150 nan 0.000 0.443 140 A N -1.319 121.130 122.820 -0.618 0.000 1.898 140 A HA -0.154 4.163 4.320 -0.004 0.000 0.216 140 A C 2.118 179.510 177.584 -0.322 0.000 1.181 140 A CA 1.622 53.405 52.037 -0.424 0.000 0.620 140 A CB -0.412 18.492 19.000 -0.160 0.000 0.819 140 A HN 0.472 nan 8.150 nan 0.000 0.442 141 Q N -0.513 119.041 119.800 -0.411 0.000 2.119 141 Q HA -0.090 4.247 4.340 -0.004 0.000 0.201 141 Q C 2.157 178.094 176.000 -0.105 0.000 0.972 141 Q CA 1.875 57.514 55.803 -0.274 0.000 0.847 141 Q CB -0.998 27.576 28.738 -0.272 0.000 0.903 141 Q HN 0.655 nan 8.270 nan 0.000 0.433 142 T N 1.176 115.629 114.554 -0.169 0.000 2.746 142 T HA -0.180 4.168 4.350 -0.004 0.000 0.267 142 T C 1.830 176.500 174.700 -0.050 0.000 1.039 142 T CA 1.617 63.637 62.100 -0.133 0.000 1.142 142 T CB -0.034 68.742 68.868 -0.153 0.000 0.866 142 T HN 0.174 nan 8.240 nan 0.000 0.444 143 Q N 0.061 119.844 119.800 -0.027 0.000 2.083 143 Q HA -0.057 4.280 4.340 -0.004 0.000 0.198 143 Q C 1.924 178.140 176.000 0.360 0.000 0.969 143 Q CA 1.316 57.217 55.803 0.163 0.000 0.838 143 Q CB -0.613 28.248 28.738 0.205 0.000 0.900 143 Q HN 0.674 nan 8.270 nan 0.000 0.436 144 Y N 0.701 121.194 120.300 0.322 0.000 2.114 144 Y HA -0.230 4.318 4.550 -0.004 0.000 0.282 144 Y C 1.880 177.912 175.900 0.219 0.000 1.165 144 Y CA 2.119 60.440 58.100 0.370 0.000 1.148 144 Y CB -0.093 38.469 38.460 0.170 0.000 0.972 144 Y HN 0.053 nan 8.280 nan 0.000 0.504 145 R N 0.198 120.675 120.500 -0.038 0.000 2.115 145 R HA -0.148 4.189 4.340 -0.004 0.000 0.230 145 R C 2.384 178.634 176.300 -0.082 0.000 1.111 145 R CA 1.473 57.450 56.100 -0.206 0.000 0.976 145 R CB -0.271 29.800 30.300 -0.380 0.000 0.870 145 R HN 0.332 nan 8.270 nan 0.000 0.445 146 K N 0.030 120.427 120.400 -0.005 0.000 2.057 146 K HA -0.210 4.108 4.320 -0.004 0.000 0.207 146 K C 1.905 178.527 176.600 0.037 0.000 1.049 146 K CA 1.334 57.640 56.287 0.032 0.000 0.931 146 K CB -0.142 32.405 32.500 0.078 0.000 0.714 146 K HN 0.095 nan 8.250 nan 0.000 0.440 147 Y N 0.844 121.139 120.300 -0.010 0.000 2.200 147 Y HA -0.175 4.373 4.550 -0.003 0.000 0.290 147 Y C 1.827 177.622 175.900 -0.174 0.000 1.137 147 Y CA 1.053 59.157 58.100 0.007 0.000 1.163 147 Y CB -0.236 38.336 38.460 0.186 0.000 0.988 147 Y HN -0.177 nan 8.280 nan 0.000 0.518 148 V N 0.826 120.447 119.914 -0.489 0.000 2.252 148 V HA -0.363 3.755 4.120 -0.004 0.000 0.249 148 V C 2.522 178.178 176.094 -0.730 0.000 1.056 148 V CA 2.396 64.117 62.300 -0.965 0.000 1.022 148 V CB -0.805 30.396 31.823 -1.036 0.000 0.641 148 V HN 0.442 nan 8.190 nan 0.000 0.445 149 Q N -0.005 119.553 119.800 -0.405 0.000 2.135 149 Q HA -0.219 4.118 4.340 -0.004 0.000 0.204 149 Q C 2.248 178.041 176.000 -0.345 0.000 0.981 149 Q CA 2.242 57.842 55.803 -0.339 0.000 0.856 149 Q CB -0.330 28.329 28.738 -0.132 0.000 0.902 149 Q HN 0.634 nan 8.270 nan 0.000 0.425 150 A N -0.290 122.331 122.820 -0.332 0.000 1.930 150 A HA -0.093 4.224 4.320 -0.004 0.000 0.217 150 A C 2.287 179.633 177.584 -0.397 0.000 1.175 150 A CA 1.534 53.388 52.037 -0.306 0.000 0.627 150 A CB -0.430 18.436 19.000 -0.223 0.000 0.815 150 A HN 0.257 nan 8.150 nan 0.000 0.443 151 V N -0.799 118.804 119.914 -0.520 0.000 2.379 151 V HA -0.141 3.977 4.120 -0.004 0.000 0.243 151 V C 2.540 178.389 176.094 -0.408 0.000 1.035 151 V CA 1.602 63.673 62.300 -0.382 0.000 1.035 151 V CB -0.548 31.145 31.823 -0.217 0.000 0.673 151 V HN 0.328 nan 8.190 nan 0.000 0.457 152 V N 1.355 120.901 119.914 -0.613 0.000 2.392 152 V HA -0.241 3.876 4.120 -0.004 0.000 0.249 152 V C 2.714 178.621 176.094 -0.312 0.000 1.059 152 V CA 2.361 64.234 62.300 -0.712 0.000 1.051 152 V CB -0.892 30.397 31.823 -0.890 0.000 0.658 152 V HN 0.762 nan 8.190 nan 0.000 0.455 153 S N 0.224 115.733 115.700 -0.320 0.000 2.447 153 S HA -0.173 4.295 4.470 -0.004 0.000 0.233 153 S C 1.974 176.443 174.600 -0.219 0.000 1.006 153 S CA 1.038 59.110 58.200 -0.214 0.000 0.957 153 S CB -0.442 62.637 63.200 -0.203 0.000 0.773 153 S HN 0.613 nan 8.310 nan 0.000 0.507 154 R N -0.294 119.965 120.500 -0.402 0.000 2.090 154 R HA 0.050 4.388 4.340 -0.004 0.000 0.228 154 R C 0.703 176.743 176.300 -0.434 0.000 1.110 154 R CA 1.361 57.114 56.100 -0.579 0.000 0.973 154 R CB -0.227 29.384 30.300 -1.148 0.000 0.869 154 R HN 0.587 nan 8.270 nan 0.000 0.440 155 Y N -1.503 118.910 120.300 0.189 0.000 2.641 155 Y HA 0.417 4.964 4.550 -0.005 0.000 0.248 155 Y C 1.494 177.629 175.900 0.391 0.000 1.170 155 Y CA -0.655 57.608 58.100 0.271 0.000 1.201 155 Y CB -0.019 38.626 38.460 0.309 0.000 1.232 155 Y HN -0.031 nan 8.280 nan 0.000 0.537 156 A N 0.692 123.763 122.820 0.418 0.000 1.978 156 A HA -0.231 4.087 4.320 -0.004 0.000 0.220 156 A C 1.374 179.186 177.584 0.380 0.000 1.170 156 A CA 2.138 54.442 52.037 0.444 0.000 0.636 156 A CB -0.539 18.577 19.000 0.193 0.000 0.810 156 A HN 0.503 nan 8.150 nan 0.000 0.448 157 N N -0.883 118.015 118.700 0.330 0.000 2.214 157 N HA 0.154 4.891 4.740 -0.004 0.000 0.214 157 N C 0.050 175.814 175.510 0.424 0.000 1.132 157 N CA 0.336 53.596 53.050 0.350 0.000 0.856 157 N CB 0.598 39.212 38.487 0.211 0.000 1.020 157 N HN 0.239 nan 8.380 nan 0.000 0.509 158 S N 0.113 116.090 115.700 0.462 0.000 2.537 158 S HA 0.120 4.587 4.470 -0.004 0.000 0.275 158 S C 1.390 176.213 174.600 0.371 0.000 1.272 158 S CA -0.588 57.796 58.200 0.306 0.000 1.050 158 S CB 0.553 63.892 63.200 0.232 0.000 0.961 158 S HN 0.398 nan 8.310 nan 0.000 0.496 159 T N 2.194 116.787 114.554 0.065 0.000 3.160 159 T HA 0.167 4.514 4.350 -0.004 0.000 0.257 159 T C 1.321 176.017 174.700 -0.006 0.000 1.147 159 T CA 0.480 62.554 62.100 -0.042 0.000 1.064 159 T CB -0.151 68.526 68.868 -0.319 0.000 0.949 159 T HN 0.615 nan 8.240 nan 0.000 0.526 160 A N 1.093 123.891 122.820 -0.038 0.000 2.251 160 A HA 0.411 4.728 4.320 -0.004 0.000 0.209 160 A C 0.752 178.213 177.584 -0.205 0.000 1.187 160 A CA -0.220 51.739 52.037 -0.131 0.000 0.823 160 A CB -0.241 18.666 19.000 -0.155 0.000 0.846 160 A HN 0.517 nan 8.150 nan 0.000 0.486 161 I N 0.174 120.582 120.570 -0.271 0.000 2.352 161 I HA 0.136 4.304 4.170 -0.004 0.000 0.290 161 I C 0.980 176.862 176.117 -0.392 0.000 1.036 161 I CA -0.410 60.551 61.300 -0.565 0.000 1.336 161 I CB 0.063 37.317 38.000 -1.243 0.000 1.407 161 I HN 0.331 nan 8.210 nan 0.000 0.497 162 F N 5.752 125.447 119.950 -0.426 0.000 2.098 162 F HA 0.217 4.741 4.527 -0.004 0.000 0.294 162 F C 0.975 176.629 175.800 -0.243 0.000 1.107 162 F CA 1.073 58.870 58.000 -0.339 0.000 1.234 162 F CB 0.458 39.209 39.000 -0.415 0.000 1.002 162 F HN 0.540 nan 8.300 nan 0.000 0.472 163 A N -1.895 120.915 122.820 -0.017 0.000 2.605 163 A HA 0.412 4.730 4.320 -0.004 0.000 0.294 163 A C -1.817 175.640 177.584 -0.212 0.000 1.062 163 A CA -0.739 51.292 52.037 -0.010 0.000 0.682 163 A CB -0.307 18.991 19.000 0.495 0.000 1.278 163 A HN 0.260 nan 8.150 nan 0.000 0.410 164 W N 0.665 122.016 121.300 0.085 0.000 2.251 164 W HA 0.564 5.221 4.660 -0.005 0.000 0.329 164 W C 0.682 177.191 176.519 -0.017 0.000 1.234 164 W CA 0.204 57.544 57.345 -0.008 0.000 1.228 164 W CB 0.915 30.487 29.460 0.186 0.000 1.135 164 W HN 0.793 nan 8.180 nan 0.000 0.576 165 E N 2.569 122.816 120.200 0.078 0.000 2.246 165 E HA 0.192 4.540 4.350 -0.004 0.000 0.266 165 E C 0.407 177.107 176.600 0.166 0.000 0.880 165 E CA -0.479 55.996 56.400 0.126 0.000 0.762 165 E CB 1.251 31.047 29.700 0.160 0.000 1.180 165 E HN 0.537 nan 8.360 nan 0.000 0.416 166 L N 2.581 124.005 121.223 0.336 0.000 2.083 166 L HA 0.136 4.473 4.340 -0.004 0.000 0.209 166 L C 1.177 178.441 176.870 0.657 0.000 1.083 166 L CA 1.305 56.481 54.840 0.560 0.000 0.752 166 L CB -0.411 41.872 42.059 0.373 0.000 0.899 166 L HN 0.600 nan 8.230 nan 0.000 0.433 167 G N -1.238 107.831 108.800 0.448 0.000 2.608 167 G HA2 0.233 4.191 3.960 -0.004 0.000 0.291 167 G HA3 0.233 4.191 3.960 -0.004 0.000 0.291 167 G C -1.832 173.182 174.900 0.190 0.000 1.425 167 G CA -0.611 44.672 45.100 0.305 0.000 0.787 167 G HN -0.050 nan 8.290 nan 0.000 0.484 168 N N 0.521 119.241 118.700 0.034 0.000 2.420 168 N HA 0.316 5.053 4.740 -0.004 0.000 0.249 168 N C 0.261 175.781 175.510 0.016 0.000 1.033 168 N CA 0.004 53.100 53.050 0.077 0.000 0.944 168 N CB 0.111 38.530 38.487 -0.113 0.000 1.113 168 N HN 0.640 nan 8.380 nan 0.000 0.502 169 E N 0.638 120.920 120.200 0.136 0.000 2.297 169 E HA -0.174 4.173 4.350 -0.004 0.000 0.228 169 E C -2.152 174.370 176.600 -0.130 0.000 1.213 169 E CA 0.042 56.485 56.400 0.071 0.000 0.712 169 E CB -1.304 28.570 29.700 0.290 0.000 1.202 169 E HN 0.617 nan 8.360 nan 0.000 0.376 170 P HA -0.008 nan 4.420 nan 0.000 0.265 170 P C -0.148 177.094 177.300 -0.097 0.000 1.193 170 P CA 0.869 63.901 63.100 -0.114 0.000 0.765 170 P CB 0.637 32.373 31.700 0.060 0.000 0.823 171 R N 1.760 122.170 120.500 -0.150 0.000 2.808 171 R HA 0.630 4.968 4.340 -0.004 0.000 0.272 171 R C -1.142 175.130 176.300 -0.046 0.000 0.995 171 R CA -0.728 55.313 56.100 -0.098 0.000 0.917 171 R CB 1.993 32.227 30.300 -0.109 0.000 1.217 171 R HN 0.453 nan 8.270 nan 0.000 0.471 172 C N 2.251 121.520 119.300 -0.051 0.000 3.164 172 C HA 0.253 4.711 4.460 -0.004 0.000 0.250 172 C C -0.299 174.699 174.990 0.012 0.000 1.151 172 C CA -0.757 58.254 59.018 -0.012 0.000 1.449 172 C CB -0.636 27.004 27.740 -0.166 0.000 1.825 172 C HN 0.791 nan 8.230 nan 0.000 0.478 173 N N 1.966 120.688 118.700 0.036 0.000 2.411 173 N HA 0.141 4.878 4.740 -0.004 0.000 0.265 173 N C 1.329 176.875 175.510 0.060 0.000 1.266 173 N CA 2.009 55.096 53.050 0.062 0.000 0.889 173 N CB 0.604 39.135 38.487 0.073 0.000 1.069 173 N HN 1.208 nan 8.380 nan 0.000 0.476 174 G N 2.623 111.466 108.800 0.072 0.000 2.189 174 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.267 174 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.267 174 G C 0.384 175.312 174.900 0.046 0.000 0.975 174 G CA 0.472 45.611 45.100 0.065 0.000 0.644 174 G HN 0.686 nan 8.290 nan 0.000 0.537 175 C N 0.371 119.690 119.300 0.031 0.000 2.500 175 C HA 0.726 5.183 4.460 -0.004 0.000 0.367 175 C C 1.644 176.640 174.990 0.009 0.000 1.283 175 C CA 0.192 59.217 59.018 0.012 0.000 2.456 175 C CB 1.214 28.944 27.740 -0.017 0.000 2.457 175 C HN 0.808 nan 8.230 nan 0.000 0.632 176 S N 0.668 116.367 115.700 -0.002 0.000 2.558 176 S HA 0.024 4.491 4.470 -0.004 0.000 0.288 176 S C 1.457 176.045 174.600 -0.019 0.000 1.318 176 S CA 0.413 58.607 58.200 -0.010 0.000 1.056 176 S CB 0.556 63.746 63.200 -0.016 0.000 0.853 176 S HN 0.979 nan 8.310 nan 0.000 0.505 177 T N 1.120 115.667 114.554 -0.011 0.000 3.051 177 T HA -0.089 4.259 4.350 -0.004 0.000 0.269 177 T C 1.178 175.866 174.700 -0.019 0.000 1.127 177 T CA 1.405 63.505 62.100 -0.001 0.000 1.107 177 T CB -0.423 68.462 68.868 0.027 0.000 0.898 177 T HN 0.711 nan 8.240 nan 0.000 0.517 178 D N 0.754 121.139 120.400 -0.025 0.000 2.264 178 D HA -0.037 4.601 4.640 -0.004 0.000 0.208 178 D C 1.945 178.233 176.300 -0.020 0.000 0.966 178 D CA 0.386 54.375 54.000 -0.018 0.000 0.864 178 D CB -0.202 40.589 40.800 -0.017 0.000 0.933 178 D HN 0.305 nan 8.370 nan 0.000 0.499 179 V N 0.480 120.363 119.914 -0.051 0.000 2.255 179 V HA -0.241 3.876 4.120 -0.004 0.000 0.247 179 V C 2.493 178.522 176.094 -0.108 0.000 1.051 179 V CA 1.440 63.692 62.300 -0.080 0.000 1.018 179 V CB -0.407 31.337 31.823 -0.132 0.000 0.641 179 V HN 0.317 nan 8.190 nan 0.000 0.445 180 I N -0.462 119.992 120.570 -0.193 0.000 2.394 180 I HA -0.171 3.996 4.170 -0.004 0.000 0.251 180 I C 2.339 178.519 176.117 0.103 0.000 1.136 180 I CA 0.873 62.113 61.300 -0.100 0.000 1.425 180 I CB -0.263 37.632 38.000 -0.177 0.000 1.079 180 I HN 0.155 nan 8.210 nan 0.000 0.425 181 V N 0.481 120.423 119.914 0.048 0.000 2.287 181 V HA -0.294 3.824 4.120 -0.004 0.000 0.248 181 V C 2.509 178.644 176.094 0.069 0.000 1.053 181 V CA 1.683 64.016 62.300 0.055 0.000 1.027 181 V CB -0.664 31.171 31.823 0.021 0.000 0.646 181 V HN 0.446 nan 8.190 nan 0.000 0.447 182 Q N -1.525 118.318 119.800 0.071 0.000 2.079 182 Q HA -0.226 4.112 4.340 -0.004 0.000 0.200 182 Q C 1.884 177.953 176.000 0.114 0.000 0.974 182 Q CA 1.940 57.785 55.803 0.069 0.000 0.840 182 Q CB -0.558 28.212 28.738 0.054 0.000 0.898 182 Q HN 0.851 nan 8.270 nan 0.000 0.430 183 W N 1.428 122.721 121.300 -0.012 0.000 2.355 183 W HA -0.128 4.530 4.660 -0.003 0.000 0.309 183 W C 2.250 178.811 176.519 0.070 0.000 1.206 183 W CA 2.317 59.682 57.345 0.033 0.000 1.284 183 W CB -0.414 29.094 29.460 0.081 0.000 1.145 183 W HN 0.108 nan 8.180 nan 0.000 0.502 184 A N -0.176 122.700 122.820 0.094 0.000 1.933 184 A HA -0.170 4.148 4.320 -0.004 0.000 0.218 184 A C 1.897 179.400 177.584 -0.136 0.000 1.175 184 A CA 2.351 54.307 52.037 -0.136 0.000 0.628 184 A CB -1.349 17.715 19.000 0.106 0.000 0.814 184 A HN 0.336 nan 8.150 nan 0.000 0.444 185 T N -0.629 113.891 114.554 -0.056 0.000 2.674 185 T HA -0.153 4.194 4.350 -0.004 0.000 0.265 185 T C 2.308 176.964 174.700 -0.073 0.000 1.039 185 T CA 1.850 63.922 62.100 -0.046 0.000 1.150 185 T CB -0.390 68.468 68.868 -0.017 0.000 0.864 185 T HN 0.524 nan 8.240 nan 0.000 0.427 186 S N 0.152 115.796 115.700 -0.095 0.000 2.356 186 S HA -0.092 4.375 4.470 -0.004 0.000 0.223 186 S C 2.150 176.676 174.600 -0.123 0.000 1.032 186 S CA 1.099 59.240 58.200 -0.097 0.000 1.005 186 S CB -0.450 62.692 63.200 -0.096 0.000 0.867 186 S HN 0.284 nan 8.310 nan 0.000 0.449 187 V N 2.179 121.933 119.914 -0.265 0.000 2.453 187 V HA -0.084 4.034 4.120 -0.004 0.000 0.247 187 V C 2.726 178.773 176.094 -0.078 0.000 1.048 187 V CA 1.808 63.982 62.300 -0.210 0.000 1.049 187 V CB -0.874 30.664 31.823 -0.475 0.000 0.672 187 V HN 0.746 nan 8.190 nan 0.000 0.457 188 S N -0.159 115.483 115.700 -0.097 0.000 2.383 188 S HA -0.272 4.195 4.470 -0.004 0.000 0.227 188 S C 1.905 176.505 174.600 0.002 0.000 1.026 188 S CA 1.349 59.541 58.200 -0.013 0.000 0.981 188 S CB -0.488 62.707 63.200 -0.009 0.000 0.818 188 S HN 0.653 nan 8.310 nan 0.000 0.472 189 Q N -0.236 119.561 119.800 -0.006 0.000 2.112 189 Q HA -0.172 4.166 4.340 -0.004 0.000 0.206 189 Q C 2.007 178.024 176.000 0.029 0.000 0.987 189 Q CA 1.916 57.724 55.803 0.007 0.000 0.858 189 Q CB -0.440 28.300 28.738 0.004 0.000 0.905 189 Q HN 0.745 nan 8.270 nan 0.000 0.420 190 Y N 0.831 121.072 120.300 -0.098 0.000 2.145 190 Y HA -0.237 4.310 4.550 -0.005 0.000 0.286 190 Y C 2.078 177.902 175.900 -0.128 0.000 1.145 190 Y CA 1.161 59.189 58.100 -0.120 0.000 1.148 190 Y CB -0.424 37.944 38.460 -0.154 0.000 0.981 190 Y HN -0.149 nan 8.280 nan 0.000 0.507 191 V N 0.881 120.669 119.914 -0.210 0.000 2.332 191 V HA -0.314 3.804 4.120 -0.004 0.000 0.248 191 V C 2.411 178.401 176.094 -0.172 0.000 1.055 191 V CA 2.193 64.326 62.300 -0.278 0.000 1.038 191 V CB -0.599 31.190 31.823 -0.056 0.000 0.651 191 V HN 0.286 nan 8.190 nan 0.000 0.450 192 K N 0.796 121.153 120.400 -0.071 0.000 2.209 192 K HA -0.105 4.213 4.320 -0.004 0.000 0.204 192 K C 2.417 178.965 176.600 -0.086 0.000 1.048 192 K CA 1.633 57.898 56.287 -0.037 0.000 0.940 192 K CB -0.626 31.870 32.500 -0.007 0.000 0.729 192 K HN 0.682 nan 8.250 nan 0.000 0.451 193 S N 0.403 116.023 115.700 -0.132 0.000 2.481 193 S HA -0.007 4.460 4.470 -0.004 0.000 0.231 193 S C 1.906 176.390 174.600 -0.193 0.000 0.996 193 S CA 0.486 58.606 58.200 -0.135 0.000 0.942 193 S CB -0.202 62.944 63.200 -0.091 0.000 0.768 193 S HN 0.218 nan 8.310 nan 0.000 0.520 194 L N 0.339 121.386 121.223 -0.292 0.000 2.463 194 L HA 0.385 4.723 4.340 -0.004 0.000 0.219 194 L C 0.158 176.931 176.870 -0.161 0.000 1.088 194 L CA 0.248 54.914 54.840 -0.291 0.000 0.849 194 L CB 0.083 41.855 42.059 -0.479 0.000 1.012 194 L HN 0.302 nan 8.230 nan 0.000 0.468 195 D N -0.804 119.536 120.400 -0.101 0.000 2.738 195 D HA 0.071 4.708 4.640 -0.004 0.000 0.218 195 D C 0.160 176.444 176.300 -0.026 0.000 1.345 195 D CA -0.035 53.962 54.000 -0.006 0.000 0.943 195 D CB 1.562 42.480 40.800 0.197 0.000 1.514 195 D HN -0.061 nan 8.370 nan 0.000 0.585 196 S N 2.495 118.132 115.700 -0.105 0.000 2.557 196 S HA 0.117 4.584 4.470 -0.004 0.000 0.223 196 S C 0.797 175.249 174.600 -0.246 0.000 0.969 196 S CA -0.273 57.851 58.200 -0.127 0.000 0.927 196 S CB 0.029 63.164 63.200 -0.108 0.000 0.806 196 S HN 0.363 nan 8.310 nan 0.000 0.489 197 N N 1.343 119.775 118.700 -0.446 0.000 2.409 197 N HA 0.095 4.833 4.740 -0.004 0.000 0.174 197 N C -0.179 174.862 175.510 -0.781 0.000 1.037 197 N CA 0.580 53.073 53.050 -0.928 0.000 0.898 197 N CB -0.027 37.336 38.487 -1.874 0.000 1.010 197 N HN 0.524 nan 8.380 nan 0.000 0.445 198 H N 0.161 119.114 119.070 -0.194 0.000 2.573 198 H HA 0.356 4.910 4.556 -0.004 0.000 0.351 198 H C 0.289 175.616 175.328 -0.002 0.000 1.163 198 H CA -0.639 55.339 56.048 -0.116 0.000 1.205 198 H CB 1.712 31.378 29.762 -0.160 0.000 1.605 198 H HN -0.135 nan 8.280 nan 0.000 0.525 199 L N 1.507 122.818 121.223 0.147 0.000 2.452 199 L HA 0.204 4.542 4.340 -0.004 0.000 0.267 199 L C 0.038 177.047 176.870 0.232 0.000 1.188 199 L CA -0.292 54.671 54.840 0.206 0.000 0.821 199 L CB 0.422 42.667 42.059 0.310 0.000 1.102 199 L HN 0.140 nan 8.230 nan 0.000 0.470 200 V N 1.049 121.078 119.914 0.193 0.000 2.735 200 V HA 0.618 4.736 4.120 -0.004 0.000 0.310 200 V C -0.131 175.914 176.094 -0.081 0.000 1.061 200 V CA -0.471 61.921 62.300 0.152 0.000 0.913 200 V CB 2.019 33.953 31.823 0.185 0.000 1.005 200 V HN 0.854 nan 8.190 nan 0.000 0.428 201 T N 1.896 116.375 114.554 -0.124 0.000 2.841 201 T HA 0.484 4.831 4.350 -0.004 0.000 0.296 201 T C 0.133 174.821 174.700 -0.019 0.000 1.166 201 T CA -0.298 61.621 62.100 -0.302 0.000 1.007 201 T CB 1.715 70.069 68.868 -0.856 0.000 1.253 201 T HN 0.447 nan 8.240 nan 0.000 0.511 202 L N 2.692 123.930 121.223 0.025 0.000 2.102 202 L HA 0.440 4.778 4.340 -0.004 0.000 0.202 202 L C 1.932 178.933 176.870 0.218 0.000 1.076 202 L CA 2.690 57.621 54.840 0.152 0.000 0.761 202 L CB -0.863 41.289 42.059 0.155 0.000 0.921 202 L HN 1.143 nan 8.230 nan 0.000 0.444 203 G N -0.539 108.388 108.800 0.212 0.000 2.157 203 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.239 203 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.239 203 G C 0.052 175.054 174.900 0.169 0.000 0.982 203 G CA 0.351 45.606 45.100 0.260 0.000 0.650 203 G HN 0.679 nan 8.290 nan 0.000 0.527 204 D N 0.277 120.768 120.400 0.152 0.000 2.361 204 D HA 0.196 4.834 4.640 -0.004 0.000 0.239 204 D C 0.958 177.214 176.300 -0.074 0.000 1.200 204 D CA 0.166 54.221 54.000 0.092 0.000 0.915 204 D CB 0.671 41.588 40.800 0.195 0.000 1.170 204 D HN 0.359 nan 8.370 nan 0.000 0.444 205 E N -0.770 119.419 120.200 -0.019 0.000 2.427 205 E HA 0.150 4.497 4.350 -0.004 0.000 0.196 205 E C 1.122 177.924 176.600 0.337 0.000 1.028 205 E CA 0.490 56.948 56.400 0.096 0.000 0.864 205 E CB -0.113 29.803 29.700 0.360 0.000 0.813 205 E HN 0.793 nan 8.360 nan 0.000 0.514 206 G N 1.079 110.050 108.800 0.286 0.000 2.141 206 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.231 206 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.231 206 G C 0.154 175.190 174.900 0.227 0.000 0.984 206 G CA -0.214 44.982 45.100 0.158 0.000 0.660 206 G HN 0.119 nan 8.290 nan 0.000 0.525 207 L N 0.256 121.621 121.223 0.236 0.000 2.461 207 L HA 0.493 4.830 4.340 -0.004 0.000 0.272 207 L C 1.393 178.279 176.870 0.027 0.000 1.197 207 L CA 0.731 55.640 54.840 0.114 0.000 0.836 207 L CB 0.616 42.643 42.059 -0.054 0.000 1.105 207 L HN 1.243 nan 8.230 nan 0.000 0.477 208 G N 2.786 111.483 108.800 -0.172 0.000 2.858 208 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.266 208 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.266 208 G C -1.347 173.434 174.900 -0.199 0.000 1.023 208 G CA -0.653 44.130 45.100 -0.529 0.000 1.172 208 G HN 0.503 nan 8.290 nan 0.000 0.523 209 L N 1.499 122.620 121.223 -0.171 0.000 2.614 209 L HA 0.756 5.094 4.340 -0.004 0.000 0.264 209 L C 0.751 177.639 176.870 0.029 0.000 0.940 209 L CA 0.101 54.943 54.840 0.003 0.000 0.903 209 L CB 1.779 43.707 42.059 -0.218 0.000 1.306 209 L HN 0.315 nan 8.230 nan 0.000 0.410 210 S N 0.513 116.258 115.700 0.075 0.000 2.603 210 S HA -0.038 4.430 4.470 -0.004 0.000 0.220 210 S C 1.254 175.796 174.600 -0.096 0.000 0.967 210 S CA 0.939 59.164 58.200 0.042 0.000 0.920 210 S CB -0.255 63.020 63.200 0.124 0.000 0.773 210 S HN 0.857 nan 8.310 nan 0.000 0.529 211 T N -0.724 113.724 114.554 -0.176 0.000 3.144 211 T HA 0.326 4.673 4.350 -0.004 0.000 0.249 211 T C 0.994 175.456 174.700 -0.397 0.000 1.089 211 T CA 0.039 62.003 62.100 -0.226 0.000 0.989 211 T CB 0.232 68.988 68.868 -0.188 0.000 0.992 211 T HN 0.234 nan 8.240 nan 0.000 0.540 212 G N 1.798 110.158 108.800 -0.733 0.000 2.531 212 G HA2 0.382 4.340 3.960 -0.004 0.000 0.253 212 G HA3 0.382 4.340 3.960 -0.004 0.000 0.253 212 G C 0.257 174.754 174.900 -0.672 0.000 1.439 212 G CA 0.041 44.325 45.100 -1.359 0.000 1.056 212 G HN 0.379 nan 8.290 nan 0.000 0.555 213 D N -2.340 117.761 120.400 -0.499 0.000 2.363 213 D HA 0.225 4.862 4.640 -0.004 0.000 0.214 213 D C 1.469 177.824 176.300 0.093 0.000 1.093 213 D CA 0.644 54.625 54.000 -0.030 0.000 0.837 213 D CB -0.045 40.864 40.800 0.182 0.000 0.948 213 D HN 1.113 nan 8.370 nan 0.000 0.507 214 G N -0.044 108.808 108.800 0.087 0.000 2.179 214 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.260 214 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.260 214 G C 0.631 175.680 174.900 0.247 0.000 0.977 214 G CA 0.225 45.419 45.100 0.157 0.000 0.641 214 G HN 0.835 nan 8.290 nan 0.000 0.533 215 A N -0.759 122.302 122.820 0.401 0.000 2.448 215 A HA 0.526 4.843 4.320 -0.004 0.000 0.239 215 A C 1.025 178.746 177.584 0.228 0.000 1.080 215 A CA 1.002 53.210 52.037 0.284 0.000 0.779 215 A CB 0.135 19.278 19.000 0.238 0.000 1.026 215 A HN 1.221 nan 8.150 nan 0.000 0.499 216 Y N 2.179 122.474 120.300 -0.008 0.000 2.139 216 Y HA -0.160 4.389 4.550 -0.003 0.000 0.282 216 Y C -0.837 174.989 175.900 -0.123 0.000 1.179 216 Y CA 2.944 61.005 58.100 -0.064 0.000 1.161 216 Y CB -1.161 37.233 38.460 -0.111 0.000 0.970 216 Y HN 0.527 nan 8.280 nan 0.000 0.511 217 P HA -0.162 nan 4.420 nan 0.000 0.220 217 P C 0.824 178.017 177.300 -0.178 0.000 1.148 217 P CA 1.731 64.533 63.100 -0.497 0.000 0.803 217 P CB -0.245 30.955 31.700 -0.833 0.000 0.782 218 Y N -1.582 118.773 120.300 0.091 0.000 2.544 218 Y HA 0.065 4.613 4.550 -0.003 0.000 0.286 218 Y C 1.706 177.400 175.900 -0.344 0.000 1.141 218 Y CA 0.621 58.724 58.100 0.005 0.000 1.299 218 Y CB -0.945 37.586 38.460 0.118 0.000 1.030 218 Y HN -0.098 nan 8.280 nan 0.000 0.543 219 T N -1.293 113.103 114.554 -0.264 0.000 2.770 219 T HA 0.076 4.424 4.350 -0.004 0.000 0.281 219 T C -0.615 173.689 174.700 -0.660 0.000 0.981 219 T CA -0.197 61.672 62.100 -0.383 0.000 0.955 219 T CB 0.326 69.079 68.868 -0.191 0.000 1.060 219 T HN 0.088 nan 8.240 nan 0.000 0.531 220 Y N 0.149 120.394 120.300 -0.092 0.000 2.724 220 Y HA 0.381 4.929 4.550 -0.004 0.000 0.370 220 Y C 1.490 177.355 175.900 -0.058 0.000 0.978 220 Y CA -0.768 57.293 58.100 -0.064 0.000 1.443 220 Y CB 0.129 38.580 38.460 -0.016 0.000 1.386 220 Y HN 0.729 nan 8.280 nan 0.000 0.557 221 G N -0.524 108.230 108.800 -0.077 0.000 2.838 221 G HA2 -0.034 3.923 3.960 -0.004 0.000 0.210 221 G HA3 -0.034 3.923 3.960 -0.004 0.000 0.210 221 G C 1.096 176.052 174.900 0.093 0.000 1.153 221 G CA 0.149 45.291 45.100 0.069 0.000 0.778 221 G HN 0.189 nan 8.290 nan 0.000 0.539 222 E N 0.233 120.439 120.200 0.010 0.000 2.558 222 E HA 0.214 4.561 4.350 -0.004 0.000 0.205 222 E C 1.501 178.114 176.600 0.021 0.000 1.006 222 E CA 0.201 56.623 56.400 0.037 0.000 0.961 222 E CB 0.373 30.086 29.700 0.022 0.000 1.044 222 E HN 0.323 nan 8.360 nan 0.000 0.465 223 G N 2.167 110.989 108.800 0.038 0.000 2.155 223 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.257 223 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.257 223 G C 0.530 175.445 174.900 0.025 0.000 0.983 223 G CA 1.022 46.131 45.100 0.015 0.000 0.676 223 G HN 0.367 nan 8.290 nan 0.000 0.528 224 T N -2.390 112.211 114.554 0.077 0.000 2.863 224 T HA 0.618 4.965 4.350 -0.004 0.000 0.285 224 T C -1.304 173.531 174.700 0.225 0.000 1.009 224 T CA -0.289 61.880 62.100 0.115 0.000 0.989 224 T CB 3.035 71.971 68.868 0.113 0.000 1.004 224 T HN 0.110 nan 8.240 nan 0.000 0.455 225 D N 2.023 122.565 120.400 0.236 0.000 2.469 225 D HA 0.241 4.878 4.640 -0.004 0.000 0.251 225 D C 0.288 176.732 176.300 0.240 0.000 1.173 225 D CA -0.919 53.278 54.000 0.327 0.000 0.882 225 D CB 1.053 41.978 40.800 0.208 0.000 1.129 225 D HN 0.425 nan 8.370 nan 0.000 0.549 226 F N 3.981 123.998 119.950 0.112 0.000 2.069 226 F HA -0.169 4.355 4.527 -0.004 0.000 0.298 226 F C 2.067 177.898 175.800 0.051 0.000 1.113 226 F CA 2.171 60.214 58.000 0.072 0.000 1.214 226 F CB -0.083 38.927 39.000 0.017 0.000 0.978 226 F HN 0.488 nan 8.300 nan 0.000 0.474 227 A N -0.125 122.738 122.820 0.072 0.000 1.933 227 A HA -0.191 4.127 4.320 -0.004 0.000 0.218 227 A C 2.249 179.788 177.584 -0.075 0.000 1.175 227 A CA 1.760 53.770 52.037 -0.044 0.000 0.628 227 A CB -0.632 18.390 19.000 0.036 0.000 0.814 227 A HN 0.467 nan 8.150 nan 0.000 0.444 228 K N -0.319 120.067 120.400 -0.022 0.000 2.057 228 K HA -0.104 4.214 4.320 -0.004 0.000 0.206 228 K C 1.662 178.230 176.600 -0.053 0.000 1.050 228 K CA 1.334 57.604 56.287 -0.028 0.000 0.935 228 K CB -0.220 32.278 32.500 -0.004 0.000 0.715 228 K HN 0.393 nan 8.250 nan 0.000 0.439 229 N N 0.830 119.489 118.700 -0.068 0.000 2.142 229 N HA -0.127 4.610 4.740 -0.004 0.000 0.186 229 N C 1.898 177.325 175.510 -0.138 0.000 1.023 229 N CA 1.506 54.513 53.050 -0.072 0.000 0.852 229 N CB -0.351 38.115 38.487 -0.036 0.000 0.998 229 N HN 0.143 nan 8.380 nan 0.000 0.424 230 V N -0.957 118.790 119.914 -0.278 0.000 3.141 230 V HA -0.028 4.089 4.120 -0.004 0.000 0.265 230 V C 1.580 177.598 176.094 -0.126 0.000 1.126 230 V CA 1.116 63.264 62.300 -0.253 0.000 1.141 230 V CB -0.635 30.941 31.823 -0.412 0.000 0.743 230 V HN 0.168 nan 8.190 nan 0.000 0.492 231 Q N 0.374 120.114 119.800 -0.099 0.000 2.451 231 Q HA 0.325 4.663 4.340 -0.004 0.000 0.206 231 Q C 0.552 176.530 176.000 -0.036 0.000 0.947 231 Q CA 0.092 55.862 55.803 -0.055 0.000 0.937 231 Q CB 0.145 28.855 28.738 -0.047 0.000 1.025 231 Q HN 0.616 nan 8.270 nan 0.000 0.511 232 I N 2.024 122.571 120.570 -0.037 0.000 2.668 232 I HA -0.132 4.036 4.170 -0.004 0.000 0.285 232 I C 1.226 177.334 176.117 -0.015 0.000 1.168 232 I CA 0.342 61.628 61.300 -0.023 0.000 1.424 232 I CB 0.616 38.605 38.000 -0.020 0.000 1.377 232 I HN 0.055 nan 8.210 nan 0.000 0.560 233 K N 3.117 123.511 120.400 -0.009 0.000 2.097 233 K HA -0.118 4.199 4.320 -0.004 0.000 0.206 233 K C 1.627 178.231 176.600 0.005 0.000 1.049 233 K CA 1.618 57.904 56.287 -0.002 0.000 0.933 233 K CB -0.080 32.418 32.500 -0.003 0.000 0.717 233 K HN 0.751 nan 8.250 nan 0.000 0.442 234 S N 0.467 116.168 115.700 0.003 0.000 2.631 234 S HA 0.153 4.621 4.470 -0.004 0.000 0.217 234 S C 0.397 175.006 174.600 0.016 0.000 0.958 234 S CA -0.195 58.011 58.200 0.011 0.000 0.920 234 S CB -0.218 62.985 63.200 0.004 0.000 0.776 234 S HN 0.061 nan 8.310 nan 0.000 0.517 235 L N 1.826 123.051 121.223 0.004 0.000 2.296 235 L HA 0.464 4.801 4.340 -0.004 0.000 0.286 235 L C 0.191 177.067 176.870 0.010 0.000 1.023 235 L CA -0.550 54.281 54.840 -0.014 0.000 0.812 235 L CB 1.420 43.456 42.059 -0.039 0.000 1.223 235 L HN 0.049 nan 8.230 nan 0.000 0.421 236 D N 2.748 123.170 120.400 0.036 0.000 2.327 236 D HA 0.084 4.722 4.640 -0.004 0.000 0.205 236 D C -0.154 176.336 176.300 0.316 0.000 0.989 236 D CA 1.036 55.139 54.000 0.172 0.000 0.873 236 D CB 0.562 41.529 40.800 0.278 0.000 0.955 236 D HN 0.337 nan 8.370 nan 0.000 0.515 237 F N -1.352 118.713 119.950 0.192 0.000 2.713 237 F HA 0.623 5.147 4.527 -0.005 0.000 0.311 237 F C -0.278 175.671 175.800 0.248 0.000 1.141 237 F CA -1.538 56.608 58.000 0.243 0.000 0.939 237 F CB 0.969 40.226 39.000 0.429 0.000 1.325 237 F HN -0.232 nan 8.300 nan 0.000 0.453 238 G N 0.093 109.174 108.800 0.468 0.000 2.412 238 G HA2 0.582 4.539 3.960 -0.004 0.000 0.318 238 G HA3 0.582 4.539 3.960 -0.004 0.000 0.318 238 G C -1.117 174.168 174.900 0.641 0.000 1.146 238 G CA -0.447 44.895 45.100 0.403 0.000 0.882 238 G HN 1.016 nan 8.290 nan 0.000 0.501 239 T N -1.535 113.374 114.554 0.592 0.000 2.887 239 T HA 0.771 5.119 4.350 -0.004 0.000 0.288 239 T C -0.735 174.337 174.700 0.620 0.000 1.021 239 T CA -0.752 61.681 62.100 0.555 0.000 1.000 239 T CB 1.621 70.752 68.868 0.438 0.000 1.034 239 T HN 1.032 nan 8.240 nan 0.000 0.467 240 F N -1.253 118.928 119.950 0.386 0.000 2.641 240 F HA 0.718 5.242 4.527 -0.005 0.000 0.308 240 F C -0.847 175.306 175.800 0.588 0.000 1.105 240 F CA -1.251 56.877 58.000 0.213 0.000 0.964 240 F CB 1.065 39.822 39.000 -0.405 0.000 1.294 240 F HN 0.779 nan 8.300 nan 0.000 0.442 241 H N 1.189 120.614 119.070 0.593 0.000 2.737 241 H HA 0.838 5.391 4.556 -0.005 0.000 0.358 241 H C -1.689 173.945 175.328 0.510 0.000 1.187 241 H CA -1.458 54.867 56.048 0.463 0.000 1.221 241 H CB 2.810 32.840 29.762 0.447 0.000 1.799 241 H HN 0.694 nan 8.280 nan 0.000 0.568 242 L N 1.807 123.028 121.223 -0.004 0.000 2.580 242 L HA 0.260 4.598 4.340 -0.004 0.000 0.266 242 L C -2.160 174.027 176.870 -1.137 0.000 0.955 242 L CA -0.362 54.188 54.840 -0.484 0.000 0.886 242 L CB 0.768 42.751 42.059 -0.127 0.000 1.263 242 L HN 0.573 nan 8.230 nan 0.000 0.406 243 Y N 6.366 125.831 120.300 -1.393 0.000 2.544 243 Y HA 0.406 4.955 4.550 -0.001 0.000 0.347 243 Y C -2.063 173.328 175.900 -0.849 0.000 1.089 243 Y CA -1.562 55.957 58.100 -0.968 0.000 1.230 243 Y CB 1.180 39.075 38.460 -0.942 0.000 1.101 243 Y HN 0.479 nan 8.280 nan 0.000 0.641 244 P HA -0.170 nan 4.420 nan 0.000 0.216 244 P C 1.025 178.291 177.300 -0.057 0.000 1.150 244 P CA 1.715 64.777 63.100 -0.062 0.000 0.843 244 P CB 0.501 32.295 31.700 0.157 0.000 0.787 245 D N -1.249 119.197 120.400 0.076 0.000 2.219 245 D HA -0.055 4.583 4.640 -0.004 0.000 0.205 245 D C 1.639 177.965 176.300 0.044 0.000 0.970 245 D CA 1.145 55.188 54.000 0.072 0.000 0.851 245 D CB -0.212 40.727 40.800 0.231 0.000 0.943 245 D HN 0.186 nan 8.370 nan 0.000 0.488 246 S N -0.460 115.246 115.700 0.010 0.000 2.486 246 S HA -0.021 4.447 4.470 -0.004 0.000 0.220 246 S C 1.013 175.746 174.600 0.222 0.000 1.011 246 S CA -0.060 58.164 58.200 0.041 0.000 0.921 246 S CB 0.203 63.364 63.200 -0.064 0.000 0.785 246 S HN 0.337 nan 8.310 nan 0.000 0.517 247 W N 1.026 122.289 121.300 -0.061 0.000 3.127 247 W HA 0.464 5.121 4.660 -0.006 0.000 0.344 247 W C 1.434 177.827 176.519 -0.211 0.000 1.151 247 W CA -0.479 56.785 57.345 -0.136 0.000 1.765 247 W CB -1.007 28.320 29.460 -0.223 0.000 1.085 247 W HN 0.343 nan 8.180 nan 0.000 0.596 248 G N 1.447 110.252 108.800 0.008 0.000 2.160 248 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.251 248 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.251 248 G C 0.394 175.181 174.900 -0.189 0.000 1.008 248 G CA 0.814 45.862 45.100 -0.087 0.000 0.724 248 G HN 0.270 nan 8.290 nan 0.000 0.514 249 T N -1.847 112.534 114.554 -0.287 0.000 2.948 249 T HA 0.663 5.011 4.350 -0.004 0.000 0.285 249 T C 0.325 174.873 174.700 -0.253 0.000 1.019 249 T CA -0.091 61.743 62.100 -0.442 0.000 1.013 249 T CB 1.813 70.021 68.868 -1.100 0.000 1.117 249 T HN 0.756 nan 8.240 nan 0.000 0.533 250 N N -0.397 118.223 118.700 -0.134 0.000 2.434 250 N HA 0.193 4.931 4.740 -0.004 0.000 0.266 250 N C 0.268 175.868 175.510 0.149 0.000 1.223 250 N CA -0.732 52.283 53.050 -0.058 0.000 0.972 250 N CB -0.083 38.426 38.487 0.036 0.000 1.207 250 N HN 0.563 nan 8.380 nan 0.000 0.525 251 Y N -1.107 119.376 120.300 0.306 0.000 2.242 251 Y HA -0.052 4.494 4.550 -0.005 0.000 0.291 251 Y C 2.581 178.850 175.900 0.615 0.000 1.137 251 Y CA 1.299 59.699 58.100 0.500 0.000 1.181 251 Y CB -0.829 37.822 38.460 0.320 0.000 0.989 251 Y HN 0.653 nan 8.280 nan 0.000 0.527 252 T N -0.740 114.153 114.554 0.565 0.000 2.962 252 T HA -0.228 4.119 4.350 -0.004 0.000 0.270 252 T C 1.588 176.557 174.700 0.449 0.000 1.088 252 T CA 1.082 63.461 62.100 0.466 0.000 1.127 252 T CB -0.506 68.541 68.868 0.298 0.000 0.883 252 T HN 0.632 nan 8.240 nan 0.000 0.493 253 W N 1.332 122.776 121.300 0.239 0.000 2.387 253 W HA 0.003 4.661 4.660 -0.003 0.000 0.272 253 W C 2.036 178.651 176.519 0.161 0.000 1.224 253 W CA 0.868 58.326 57.345 0.188 0.000 1.210 253 W CB -0.540 29.013 29.460 0.154 0.000 1.125 253 W HN 0.250 nan 8.180 nan 0.000 0.572 254 G N 0.774 109.753 108.800 0.298 0.000 2.448 254 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.219 254 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.219 254 G C 1.447 176.199 174.900 -0.248 0.000 1.127 254 G CA 1.177 46.150 45.100 -0.211 0.000 0.766 254 G HN 0.320 nan 8.290 nan 0.000 0.552 255 N N 1.184 119.885 118.700 0.001 0.000 2.084 255 N HA -0.111 4.627 4.740 -0.004 0.000 0.190 255 N C 2.408 177.862 175.510 -0.094 0.000 1.030 255 N CA 1.428 54.482 53.050 0.007 0.000 0.849 255 N CB -0.632 37.924 38.487 0.116 0.000 1.012 255 N HN 0.327 nan 8.380 nan 0.000 0.423 256 G N 0.557 109.286 108.800 -0.117 0.000 2.422 256 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.218 256 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.218 256 G C 1.282 176.070 174.900 -0.187 0.000 1.140 256 G CA 0.053 45.061 45.100 -0.153 0.000 0.775 256 G HN 0.417 nan 8.290 nan 0.000 0.545 257 W N 1.059 122.016 121.300 -0.572 0.000 2.358 257 W HA -0.096 4.563 4.660 -0.002 0.000 0.303 257 W C 2.123 178.342 176.519 -0.499 0.000 1.208 257 W CA 0.992 57.988 57.345 -0.583 0.000 1.274 257 W CB -0.095 28.855 29.460 -0.850 0.000 1.138 257 W HN 0.231 nan 8.180 nan 0.000 0.515 258 I N 0.840 121.174 120.570 -0.392 0.000 2.202 258 I HA -0.362 3.805 4.170 -0.004 0.000 0.242 258 I C 2.622 178.510 176.117 -0.381 0.000 1.091 258 I CA 1.581 62.586 61.300 -0.491 0.000 1.368 258 I CB -0.762 37.020 38.000 -0.364 0.000 1.058 258 I HN -0.003 nan 8.210 nan 0.000 0.410 259 Q N 0.161 119.812 119.800 -0.248 0.000 2.084 259 Q HA -0.205 4.133 4.340 -0.004 0.000 0.202 259 Q C 2.337 178.204 176.000 -0.221 0.000 0.978 259 Q CA 2.386 58.084 55.803 -0.175 0.000 0.844 259 Q CB -0.345 28.320 28.738 -0.121 0.000 0.898 259 Q HN 0.665 nan 8.270 nan 0.000 0.426 260 T N -2.240 112.138 114.554 -0.294 0.000 2.821 260 T HA -0.164 4.183 4.350 -0.004 0.000 0.267 260 T C 1.378 175.782 174.700 -0.493 0.000 1.046 260 T CA 1.497 63.388 62.100 -0.347 0.000 1.139 260 T CB -0.420 68.243 68.868 -0.341 0.000 0.871 260 T HN 0.308 nan 8.240 nan 0.000 0.454 261 H N 1.768 120.399 119.070 -0.732 0.000 2.357 261 H HA 0.382 4.936 4.556 -0.004 0.000 0.301 261 H C 2.724 177.884 175.328 -0.280 0.000 1.082 261 H CA 1.410 56.961 56.048 -0.829 0.000 1.342 261 H CB -0.647 27.979 29.762 -1.894 0.000 1.389 261 H HN 0.519 nan 8.280 nan 0.000 0.511 262 A N 0.940 123.682 122.820 -0.129 0.000 1.917 262 A HA -0.212 4.106 4.320 -0.004 0.000 0.219 262 A C 2.526 180.136 177.584 0.043 0.000 1.182 262 A CA 1.888 53.957 52.037 0.052 0.000 0.633 262 A CB -1.186 17.840 19.000 0.044 0.000 0.819 262 A HN 0.490 nan 8.150 nan 0.000 0.448 263 A N -0.403 122.397 122.820 -0.033 0.000 1.933 263 A HA 0.189 4.507 4.320 -0.004 0.000 0.218 263 A C 2.479 180.067 177.584 0.007 0.000 1.175 263 A CA 2.013 54.037 52.037 -0.022 0.000 0.628 263 A CB -0.916 18.046 19.000 -0.064 0.000 0.814 263 A HN 1.078 nan 8.150 nan 0.000 0.444 264 A N -1.155 121.678 122.820 0.021 0.000 1.930 264 A HA -0.123 4.194 4.320 -0.004 0.000 0.217 264 A C 2.282 179.936 177.584 0.115 0.000 1.175 264 A CA 1.549 53.636 52.037 0.083 0.000 0.627 264 A CB -1.174 17.932 19.000 0.177 0.000 0.815 264 A HN 0.576 nan 8.150 nan 0.000 0.443 265 c N -1.375 117.344 118.600 0.199 0.000 2.432 265 c HA -0.068 4.499 4.570 -0.004 0.000 0.277 265 c C 2.526 176.674 174.090 0.097 0.000 1.249 265 c CA 1.208 57.638 56.329 0.168 0.000 1.725 265 c CB -1.306 41.370 42.510 0.275 0.000 2.028 265 c HN 0.672 nan 8.230 nan 0.000 0.477 266 L N 1.678 122.951 121.223 0.084 0.000 2.083 266 L HA 0.004 4.341 4.340 -0.004 0.000 0.209 266 L C 2.497 179.385 176.870 0.029 0.000 1.083 266 L CA 2.185 57.056 54.840 0.051 0.000 0.752 266 L CB -0.810 41.275 42.059 0.043 0.000 0.899 266 L HN 0.269 nan 8.230 nan 0.000 0.433 267 A N -0.664 122.170 122.820 0.023 0.000 1.969 267 A HA 0.021 4.338 4.320 -0.004 0.000 0.218 267 A C 2.233 179.820 177.584 0.005 0.000 1.169 267 A CA 1.328 53.370 52.037 0.008 0.000 0.635 267 A CB -0.872 18.129 19.000 0.001 0.000 0.810 267 A HN 0.510 nan 8.150 nan 0.000 0.445 268 A N -1.685 121.139 122.820 0.007 0.000 2.251 268 A HA 0.429 4.746 4.320 -0.004 0.000 0.209 268 A C 1.664 179.253 177.584 0.009 0.000 1.187 268 A CA 1.050 53.086 52.037 -0.003 0.000 0.823 268 A CB -0.948 18.039 19.000 -0.022 0.000 0.846 268 A HN 1.836 nan 8.150 nan 0.000 0.486 269 G N -0.575 108.234 108.800 0.016 0.000 2.147 269 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.244 269 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.244 269 G C 0.013 174.926 174.900 0.021 0.000 1.005 269 G CA 0.756 45.865 45.100 0.016 0.000 0.713 269 G HN 0.626 nan 8.290 nan 0.000 0.515 270 K N -0.088 120.337 120.400 0.042 0.000 2.482 270 K HA 0.598 4.916 4.320 -0.004 0.000 0.257 270 K C -2.813 173.837 176.600 0.083 0.000 0.969 270 K CA -2.309 54.014 56.287 0.060 0.000 0.842 270 K CB 2.760 35.323 32.500 0.105 0.000 1.359 270 K HN -0.036 nan 8.250 nan 0.000 0.441 271 P HA 0.164 nan 4.420 nan 0.000 0.274 271 P C -0.650 176.837 177.300 0.311 0.000 1.246 271 P CA -0.588 62.554 63.100 0.071 0.000 0.795 271 P CB 0.583 32.119 31.700 -0.273 0.000 1.006 272 c N 1.045 119.869 118.600 0.375 0.000 2.435 272 c HA 0.551 5.118 4.570 -0.004 0.000 0.333 272 c C -0.203 174.173 174.090 0.477 0.000 1.202 272 c CA -0.281 56.368 56.329 0.533 0.000 1.830 272 c CB 1.264 44.132 42.510 0.596 0.000 2.326 272 c HN 0.269 nan 8.230 nan 0.000 0.507 273 V N 4.091 124.296 119.914 0.485 0.000 2.409 273 V HA 0.290 4.407 4.120 -0.004 0.000 0.291 273 V C -0.353 175.760 176.094 0.033 0.000 1.020 273 V CA -0.439 62.019 62.300 0.264 0.000 0.848 273 V CB 1.259 33.265 31.823 0.306 0.000 0.990 273 V HN 0.715 nan 8.190 nan 0.000 0.430 274 F N 4.645 124.390 119.950 -0.340 0.000 2.566 274 F HA 0.291 4.815 4.527 -0.004 0.000 0.349 274 F C 1.163 176.862 175.800 -0.168 0.000 1.245 274 F CA -0.412 57.203 58.000 -0.642 0.000 1.169 274 F CB 0.273 39.067 39.000 -0.343 0.000 1.470 274 F HN 0.760 nan 8.300 nan 0.000 0.634 275 E N 2.678 122.892 120.200 0.024 0.000 2.340 275 E HA 0.062 4.410 4.350 -0.004 0.000 0.194 275 E C -0.335 176.177 176.600 -0.147 0.000 0.996 275 E CA 0.441 56.866 56.400 0.042 0.000 0.869 275 E CB 0.436 30.308 29.700 0.286 0.000 0.835 275 E HN 0.671 nan 8.360 nan 0.000 0.493 276 E N -0.795 119.256 120.200 -0.248 0.000 2.343 276 E HA 0.329 4.676 4.350 -0.004 0.000 0.278 276 E C -1.662 174.744 176.600 -0.325 0.000 0.910 276 E CA -0.835 55.364 56.400 -0.336 0.000 0.757 276 E CB 1.925 31.361 29.700 -0.441 0.000 1.218 276 E HN 0.109 nan 8.360 nan 0.000 0.435 277 Y N -1.234 118.798 120.300 -0.448 0.000 2.604 277 Y HA 0.765 5.313 4.550 -0.004 0.000 0.331 277 Y C -0.606 175.139 175.900 -0.257 0.000 1.158 277 Y CA -0.978 56.791 58.100 -0.553 0.000 1.056 277 Y CB 1.436 39.656 38.460 -0.401 0.000 1.330 277 Y HN 0.641 nan 8.280 nan 0.000 0.457 278 G N 0.175 108.933 108.800 -0.070 0.000 2.601 278 G HA2 0.771 4.729 3.960 -0.004 0.000 0.291 278 G HA3 0.771 4.729 3.960 -0.004 0.000 0.291 278 G C -2.232 172.969 174.900 0.501 0.000 1.456 278 G CA -0.481 44.748 45.100 0.216 0.000 0.804 278 G HN 1.383 nan 8.290 nan 0.000 0.499 279 A N -0.066 123.054 122.820 0.499 0.000 2.374 279 A HA 0.699 5.016 4.320 -0.004 0.000 0.305 279 A C 0.482 178.260 177.584 0.324 0.000 1.053 279 A CA -0.434 51.810 52.037 0.345 0.000 0.726 279 A CB 1.807 20.586 19.000 -0.369 0.000 1.229 279 A HN 0.609 nan 8.150 nan 0.000 0.431 280 Q N 0.413 120.400 119.800 0.312 0.000 2.187 280 Q HA -0.038 4.299 4.340 -0.004 0.000 0.199 280 Q C 0.028 176.061 176.000 0.054 0.000 0.957 280 Q CA 0.964 56.793 55.803 0.043 0.000 0.857 280 Q CB 0.149 28.867 28.738 -0.034 0.000 0.929 280 Q HN 0.807 nan 8.270 nan 0.000 0.453 281 Q N 0.898 120.771 119.800 0.122 0.000 2.271 281 Q HA 0.222 4.560 4.340 -0.004 0.000 0.258 281 Q C -0.915 175.051 176.000 -0.057 0.000 0.936 281 Q CA -0.469 55.377 55.803 0.071 0.000 0.909 281 Q CB 1.086 29.936 28.738 0.185 0.000 1.253 281 Q HN 0.204 nan 8.270 nan 0.000 0.440 282 N N 2.073 120.738 118.700 -0.059 0.000 2.669 282 N HA -0.194 4.543 4.740 -0.004 0.000 0.266 282 N C -2.189 173.198 175.510 -0.205 0.000 1.024 282 N CA 0.046 53.032 53.050 -0.107 0.000 0.766 282 N CB -0.505 37.931 38.487 -0.084 0.000 0.898 282 N HN 0.520 nan 8.380 nan 0.000 0.548 283 P HA -0.208 nan 4.420 nan 0.000 0.217 283 P C 1.539 178.693 177.300 -0.243 0.000 1.150 283 P CA 0.827 63.796 63.100 -0.219 0.000 0.832 283 P CB 0.070 31.708 31.700 -0.104 0.000 0.787 284 c N -0.194 118.298 118.600 -0.181 0.000 2.432 284 c HA -0.088 4.480 4.570 -0.004 0.000 0.277 284 c C 2.814 176.783 174.090 -0.203 0.000 1.249 284 c CA 1.919 58.142 56.329 -0.176 0.000 1.725 284 c CB -1.786 40.649 42.510 -0.125 0.000 2.028 284 c HN 0.219 nan 8.230 nan 0.000 0.477 285 T N 1.287 115.727 114.554 -0.190 0.000 2.708 285 T HA -0.115 4.232 4.350 -0.004 0.000 0.266 285 T C 1.605 176.138 174.700 -0.278 0.000 1.037 285 T CA 1.848 63.837 62.100 -0.185 0.000 1.146 285 T CB -0.365 68.424 68.868 -0.130 0.000 0.865 285 T HN 0.585 nan 8.240 nan 0.000 0.435 286 N N 0.793 119.242 118.700 -0.417 0.000 2.333 286 N HA 0.013 4.751 4.740 -0.004 0.000 0.178 286 N C 1.773 176.645 175.510 -1.062 0.000 1.018 286 N CA 0.740 53.402 53.050 -0.647 0.000 0.882 286 N CB 0.033 37.972 38.487 -0.912 0.000 0.984 286 N HN 0.571 nan 8.380 nan 0.000 0.434 287 E N 0.714 120.376 120.200 -0.896 0.000 2.276 287 E HA 0.170 4.517 4.350 -0.004 0.000 0.193 287 E C 1.853 178.163 176.600 -0.484 0.000 0.983 287 E CA 0.213 56.058 56.400 -0.925 0.000 0.861 287 E CB 0.120 29.589 29.700 -0.385 0.000 0.817 287 E HN 0.216 nan 8.360 nan 0.000 0.485 288 A N 2.560 125.170 122.820 -0.349 0.000 1.917 288 A HA -0.142 4.175 4.320 -0.004 0.000 0.219 288 A C -0.289 177.203 177.584 -0.153 0.000 1.182 288 A CA 1.374 53.281 52.037 -0.217 0.000 0.633 288 A CB -1.438 17.460 19.000 -0.170 0.000 0.819 288 A HN 0.132 nan 8.150 nan 0.000 0.448 289 P HA -0.142 nan 4.420 nan 0.000 0.217 289 P C 1.027 178.398 177.300 0.118 0.000 1.150 289 P CA 1.036 64.119 63.100 -0.028 0.000 0.832 289 P CB -0.198 31.490 31.700 -0.020 0.000 0.787 290 W N 0.407 121.688 121.300 -0.031 0.000 2.358 290 W HA -0.044 4.613 4.660 -0.006 0.000 0.303 290 W C 2.266 178.768 176.519 -0.029 0.000 1.208 290 W CA 0.745 58.077 57.345 -0.021 0.000 1.274 290 W CB -1.802 27.664 29.460 0.010 0.000 1.138 290 W HN 0.168 nan 8.180 nan 0.000 0.515 291 Q N -0.636 119.218 119.800 0.091 0.000 2.084 291 Q HA -0.139 4.199 4.340 -0.004 0.000 0.202 291 Q C 2.037 178.057 176.000 0.033 0.000 0.978 291 Q CA 2.258 58.010 55.803 -0.086 0.000 0.844 291 Q CB -0.653 27.766 28.738 -0.531 0.000 0.898 291 Q HN 0.166 nan 8.270 nan 0.000 0.426 292 T N 0.369 114.938 114.554 0.026 0.000 2.777 292 T HA -0.114 4.234 4.350 -0.004 0.000 0.266 292 T C 1.945 176.667 174.700 0.036 0.000 1.040 292 T CA 1.631 63.752 62.100 0.036 0.000 1.141 292 T CB -0.335 68.545 68.868 0.020 0.000 0.868 292 T HN 0.317 nan 8.240 nan 0.000 0.444 293 T N 1.419 116.010 114.554 0.062 0.000 2.684 293 T HA -0.123 4.225 4.350 -0.004 0.000 0.267 293 T C 2.312 177.033 174.700 0.035 0.000 1.036 293 T CA 1.527 63.653 62.100 0.043 0.000 1.148 293 T CB -0.490 68.410 68.868 0.053 0.000 0.863 293 T HN 0.349 nan 8.240 nan 0.000 0.436 294 S N 0.765 116.512 115.700 0.079 0.000 2.368 294 S HA -0.073 4.395 4.470 -0.004 0.000 0.225 294 S C 1.980 176.631 174.600 0.086 0.000 1.030 294 S CA 0.871 59.163 58.200 0.154 0.000 0.999 294 S CB -0.467 62.944 63.200 0.352 0.000 0.844 294 S HN 0.324 nan 8.310 nan 0.000 0.459 295 L N 1.933 123.093 121.223 -0.104 0.000 2.131 295 L HA 0.018 4.355 4.340 -0.004 0.000 0.210 295 L C 2.140 178.850 176.870 -0.268 0.000 1.092 295 L CA 2.398 56.923 54.840 -0.526 0.000 0.759 295 L CB -0.984 40.856 42.059 -0.365 0.000 0.903 295 L HN 0.574 nan 8.230 nan 0.000 0.435 296 T N -4.967 109.527 114.554 -0.100 0.000 3.134 296 T HA 0.193 4.541 4.350 -0.004 0.000 0.260 296 T C 0.522 175.215 174.700 -0.012 0.000 1.027 296 T CA -0.106 61.963 62.100 -0.052 0.000 0.913 296 T CB -0.585 68.264 68.868 -0.032 0.000 1.046 296 T HN 0.186 nan 8.240 nan 0.000 0.553 297 T N 3.196 117.757 114.554 0.012 0.000 2.771 297 T HA 0.435 4.783 4.350 -0.004 0.000 0.281 297 T C 0.070 174.805 174.700 0.059 0.000 0.982 297 T CA -0.810 61.307 62.100 0.030 0.000 0.978 297 T CB 1.204 70.087 68.868 0.025 0.000 0.930 297 T HN 0.129 nan 8.240 nan 0.000 0.447 298 R N 1.649 122.175 120.500 0.043 0.000 2.570 298 R HA 0.322 4.659 4.340 -0.004 0.000 0.277 298 R C 1.459 177.802 176.300 0.072 0.000 1.039 298 R CA 1.162 57.295 56.100 0.055 0.000 1.065 298 R CB 0.242 30.562 30.300 0.033 0.000 0.964 298 R HN 1.121 nan 8.270 nan 0.000 0.428 299 G N 1.578 110.433 108.800 0.092 0.000 2.254 299 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.225 299 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.225 299 G C 0.092 175.096 174.900 0.173 0.000 1.003 299 G CA -0.399 44.769 45.100 0.113 0.000 0.622 299 G HN 0.401 nan 8.290 nan 0.000 0.507 300 M N 1.924 121.648 119.600 0.207 0.000 2.120 300 M HA 0.518 4.995 4.480 -0.004 0.000 0.354 300 M C 1.583 178.054 176.300 0.284 0.000 1.287 300 M CA 0.127 55.599 55.300 0.286 0.000 1.103 300 M CB 0.622 33.435 32.600 0.355 0.000 1.623 300 M HN 0.267 nan 8.290 nan 0.000 0.471 301 G N 1.785 110.707 108.800 0.205 0.000 2.744 301 G HA2 0.450 4.407 3.960 -0.004 0.000 0.211 301 G HA3 0.450 4.407 3.960 -0.004 0.000 0.211 301 G C 0.549 175.239 174.900 -0.351 0.000 1.146 301 G CA 0.431 45.632 45.100 0.168 0.000 0.787 301 G HN 0.883 nan 8.290 nan 0.000 0.534 302 G N -0.465 107.878 108.800 -0.762 0.000 2.328 302 G HA2 0.471 4.428 3.960 -0.004 0.000 0.295 302 G HA3 0.471 4.428 3.960 -0.004 0.000 0.295 302 G C -2.398 172.014 174.900 -0.814 0.000 1.413 302 G CA -0.136 43.889 45.100 -1.792 0.000 0.817 302 G HN 0.438 nan 8.290 nan 0.000 0.546 303 D N -1.982 118.036 120.400 -0.636 0.000 2.756 303 D HA 0.671 5.308 4.640 -0.004 0.000 0.226 303 D C -0.551 175.744 176.300 -0.010 0.000 1.186 303 D CA -0.748 53.227 54.000 -0.042 0.000 0.845 303 D CB 1.863 42.879 40.800 0.359 0.000 1.610 303 D HN 0.511 nan 8.370 nan 0.000 0.465 304 M N 2.219 121.816 119.600 -0.005 0.000 2.090 304 M HA 0.325 4.802 4.480 -0.004 0.000 0.277 304 M C -1.172 174.871 176.300 -0.427 0.000 0.935 304 M CA -0.975 54.231 55.300 -0.157 0.000 0.966 304 M CB 1.450 33.938 32.600 -0.187 0.000 1.635 304 M HN 0.488 nan 8.290 nan 0.000 0.446 305 F N 0.656 120.250 119.950 -0.594 0.000 2.496 305 F HA 0.418 4.942 4.527 -0.005 0.000 0.344 305 F C -0.540 174.977 175.800 -0.471 0.000 1.155 305 F CA -0.497 56.841 58.000 -1.102 0.000 1.302 305 F CB 0.590 39.151 39.000 -0.731 0.000 1.159 305 F HN 0.648 nan 8.300 nan 0.000 0.595 306 W N 6.090 127.144 121.300 -0.410 0.000 2.294 306 W HA 0.449 5.105 4.660 -0.007 0.000 0.314 306 W C -1.526 175.066 176.519 0.121 0.000 1.044 306 W CA -0.608 56.646 57.345 -0.152 0.000 1.284 306 W CB 1.248 30.652 29.460 -0.093 0.000 1.231 306 W HN 0.926 nan 8.180 nan 0.000 0.419 307 Q N 4.980 124.752 119.800 -0.047 0.000 2.575 307 Q HA 0.236 4.574 4.340 -0.004 0.000 0.290 307 Q C -1.256 174.686 176.000 -0.098 0.000 0.963 307 Q CA -0.930 54.575 55.803 -0.496 0.000 0.783 307 Q CB 1.696 29.679 28.738 -1.258 0.000 1.467 307 Q HN 0.484 nan 8.270 nan 0.000 0.402 308 W N 1.489 122.577 121.300 -0.353 0.000 2.210 308 W HA 0.514 5.172 4.660 -0.004 0.000 0.330 308 W C -0.558 175.970 176.519 0.014 0.000 1.334 308 W CA 1.109 58.415 57.345 -0.065 0.000 1.227 308 W CB 1.369 30.724 29.460 -0.176 0.000 1.178 308 W HN 0.865 nan 8.180 nan 0.000 0.560 309 G N 4.178 112.692 108.800 -0.477 0.000 2.495 309 G HA2 0.404 4.361 3.960 -0.004 0.000 0.318 309 G HA3 0.404 4.361 3.960 -0.004 0.000 0.318 309 G C -1.701 173.069 174.900 -0.216 0.000 1.257 309 G CA -0.323 44.392 45.100 -0.641 0.000 0.962 309 G HN 0.450 nan 8.290 nan 0.000 0.483 310 D N -0.913 119.560 120.400 0.121 0.000 2.643 310 D HA 0.693 5.330 4.640 -0.004 0.000 0.283 310 D C -0.458 175.787 176.300 -0.092 0.000 1.242 310 D CA -0.140 54.008 54.000 0.246 0.000 0.863 310 D CB 2.471 43.625 40.800 0.589 0.000 1.382 310 D HN 0.623 nan 8.370 nan 0.000 0.444 311 T N -1.926 112.513 114.554 -0.192 0.000 2.896 311 T HA 0.758 5.106 4.350 -0.004 0.000 0.297 311 T C -0.838 173.661 174.700 -0.335 0.000 1.108 311 T CA -0.587 61.214 62.100 -0.499 0.000 1.004 311 T CB 1.039 69.758 68.868 -0.247 0.000 1.159 311 T HN 0.156 nan 8.240 nan 0.000 0.499 312 F N -0.100 119.899 119.950 0.082 0.000 2.557 312 F HA 0.787 5.311 4.527 -0.005 0.000 0.336 312 F C 1.682 177.513 175.800 0.052 0.000 1.058 312 F CA -1.581 56.461 58.000 0.070 0.000 0.988 312 F CB 0.687 39.712 39.000 0.043 0.000 1.275 312 F HN 0.813 nan 8.300 nan 0.000 0.488 313 A N 0.808 123.783 122.820 0.258 0.000 2.019 313 A HA -0.184 4.134 4.320 -0.004 0.000 0.219 313 A C 1.695 179.342 177.584 0.105 0.000 1.164 313 A CA 1.845 53.967 52.037 0.142 0.000 0.644 313 A CB -1.029 18.034 19.000 0.105 0.000 0.805 313 A HN 0.744 nan 8.150 nan 0.000 0.449 314 N N -1.052 117.721 118.700 0.123 0.000 2.461 314 N HA 0.192 4.930 4.740 -0.004 0.000 0.188 314 N C 1.036 176.585 175.510 0.064 0.000 1.134 314 N CA 1.262 54.360 53.050 0.080 0.000 0.878 314 N CB -0.342 38.190 38.487 0.075 0.000 0.972 314 N HN 0.790 nan 8.380 nan 0.000 0.456 315 G N -1.282 107.556 108.800 0.064 0.000 2.175 315 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.244 315 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.244 315 G C 0.210 175.104 174.900 -0.009 0.000 0.982 315 G CA 0.166 45.272 45.100 0.009 0.000 0.641 315 G HN 0.809 nan 8.290 nan 0.000 0.527 316 A N 0.226 123.080 122.820 0.058 0.000 2.351 316 A HA 0.683 5.001 4.320 -0.004 0.000 0.257 316 A C 0.614 178.117 177.584 -0.135 0.000 1.087 316 A CA 0.657 52.720 52.037 0.043 0.000 0.798 316 A CB 0.372 19.489 19.000 0.197 0.000 1.033 316 A HN 1.172 nan 8.150 nan 0.000 0.488 317 Q N 1.102 120.792 119.800 -0.183 0.000 2.205 317 Q HA 0.580 4.918 4.340 -0.004 0.000 0.249 317 Q C -0.010 175.811 176.000 -0.298 0.000 0.948 317 Q CA -0.299 55.310 55.803 -0.323 0.000 0.895 317 Q CB 1.046 29.647 28.738 -0.228 0.000 1.249 317 Q HN 0.786 nan 8.270 nan 0.000 0.458 318 S N 1.754 117.153 115.700 -0.501 0.000 2.596 318 S HA 0.134 4.602 4.470 -0.004 0.000 0.260 318 S C 0.102 174.402 174.600 -0.500 0.000 1.336 318 S CA -0.646 57.148 58.200 -0.676 0.000 0.993 318 S CB 0.173 62.431 63.200 -1.571 0.000 0.923 318 S HN 0.671 nan 8.310 nan 0.000 0.567 319 N N 1.182 119.488 118.700 -0.657 0.000 2.329 319 N HA 0.313 5.050 4.740 -0.004 0.000 0.237 319 N C -0.066 175.192 175.510 -0.420 0.000 1.258 319 N CA 0.623 53.454 53.050 -0.364 0.000 0.866 319 N CB 0.320 38.676 38.487 -0.219 0.000 1.102 319 N HN 0.896 nan 8.380 nan 0.000 0.440 320 S N -0.885 114.765 115.700 -0.084 0.000 2.643 320 S HA 0.720 5.188 4.470 -0.004 0.000 0.270 320 S C -1.587 173.083 174.600 0.116 0.000 1.166 320 S CA -0.938 57.222 58.200 -0.066 0.000 0.815 320 S CB 2.199 65.360 63.200 -0.065 0.000 1.139 320 S HN 0.593 nan 8.310 nan 0.000 0.472 321 D N -1.210 119.264 120.400 0.123 0.000 2.759 321 D HA 0.543 5.180 4.640 -0.004 0.000 0.321 321 D C -2.752 173.604 176.300 0.093 0.000 1.267 321 D CA -1.385 52.718 54.000 0.172 0.000 0.933 321 D CB -0.058 40.939 40.800 0.329 0.000 1.431 321 D HN 0.270 nan 8.370 nan 0.000 0.504 322 P HA 0.040 nan 4.420 nan 0.000 0.230 322 P C 0.292 177.498 177.300 -0.158 0.000 1.158 322 P CA 0.934 63.953 63.100 -0.134 0.000 0.769 322 P CB -0.100 31.436 31.700 -0.272 0.000 0.807 323 Y N -1.794 118.617 120.300 0.185 0.000 2.482 323 Y HA 0.121 4.669 4.550 -0.003 0.000 0.270 323 Y C 1.082 177.036 175.900 0.090 0.000 1.152 323 Y CA 0.079 58.308 58.100 0.215 0.000 1.292 323 Y CB -1.214 37.528 38.460 0.470 0.000 1.070 323 Y HN -0.250 nan 8.280 nan 0.000 0.528 324 T N 1.708 116.306 114.554 0.075 0.000 2.905 324 T HA 0.149 4.497 4.350 -0.004 0.000 0.299 324 T C -0.022 174.508 174.700 -0.283 0.000 1.024 324 T CA 0.222 62.181 62.100 -0.235 0.000 1.151 324 T CB 0.581 69.073 68.868 -0.627 0.000 0.987 324 T HN -0.197 nan 8.240 nan 0.000 0.535 325 V N 4.836 124.601 119.914 -0.248 0.000 2.328 325 V HA 0.259 4.377 4.120 -0.004 0.000 0.278 325 V C -0.319 175.576 176.094 -0.331 0.000 1.021 325 V CA -1.067 61.115 62.300 -0.196 0.000 0.838 325 V CB 0.505 32.218 31.823 -0.183 0.000 0.999 325 V HN 0.848 nan 8.190 nan 0.000 0.447 326 W N 3.697 124.904 121.300 -0.155 0.000 2.266 326 W HA 0.363 5.018 4.660 -0.008 0.000 0.317 326 W C 0.336 176.661 176.519 -0.322 0.000 1.310 326 W CA -0.367 56.832 57.345 -0.244 0.000 1.207 326 W CB 0.325 29.671 29.460 -0.190 0.000 1.199 326 W HN 0.607 nan 8.180 nan 0.000 0.544 327 Y N 4.981 125.029 120.300 -0.419 0.000 2.811 327 Y HA -0.187 4.360 4.550 -0.005 0.000 0.334 327 Y C 1.155 176.709 175.900 -0.577 0.000 1.247 327 Y CA 0.887 58.605 58.100 -0.637 0.000 1.526 327 Y CB 0.163 38.349 38.460 -0.457 0.000 1.284 327 Y HN 0.690 nan 8.280 nan 0.000 0.586 328 N N 0.805 118.455 118.700 -1.749 0.000 2.936 328 N HA -0.234 4.503 4.740 -0.004 0.000 0.236 328 N C -0.261 174.949 175.510 -0.499 0.000 0.930 328 N CA 1.197 53.387 53.050 -1.433 0.000 0.966 328 N CB -1.490 36.242 38.487 -1.257 0.000 1.090 328 N HN 0.714 nan 8.380 nan 0.000 0.592 329 S N -1.862 113.725 115.700 -0.190 0.000 2.661 329 S HA 0.496 4.963 4.470 -0.004 0.000 0.265 329 S C 1.557 176.216 174.600 0.099 0.000 1.225 329 S CA 0.148 58.335 58.200 -0.021 0.000 0.986 329 S CB 1.317 64.547 63.200 0.049 0.000 1.008 329 S HN 0.116 nan 8.310 nan 0.000 0.565 330 S N 0.964 116.691 115.700 0.047 0.000 2.382 330 S HA -0.117 4.350 4.470 -0.004 0.000 0.228 330 S C 1.639 176.259 174.600 0.033 0.000 1.027 330 S CA 1.577 59.802 58.200 0.041 0.000 0.991 330 S CB -0.859 62.343 63.200 0.003 0.000 0.823 330 S HN 0.787 nan 8.310 nan 0.000 0.469 331 N N -0.337 118.379 118.700 0.028 0.000 2.331 331 N HA -0.071 4.666 4.740 -0.004 0.000 0.180 331 N C 1.434 176.921 175.510 -0.038 0.000 1.019 331 N CA 0.742 53.775 53.050 -0.030 0.000 0.881 331 N CB -0.119 38.344 38.487 -0.039 0.000 0.972 331 N HN 0.561 nan 8.380 nan 0.000 0.435 332 W N 2.343 123.550 121.300 -0.156 0.000 2.358 332 W HA -0.202 4.455 4.660 -0.005 0.000 0.303 332 W C 2.439 178.903 176.519 -0.092 0.000 1.208 332 W CA 1.247 58.501 57.345 -0.152 0.000 1.274 332 W CB -0.144 29.215 29.460 -0.167 0.000 1.138 332 W HN 0.012 nan 8.180 nan 0.000 0.515 333 Q N 0.244 120.042 119.800 -0.005 0.000 2.050 333 Q HA -0.226 4.112 4.340 -0.004 0.000 0.202 333 Q C 2.388 178.234 176.000 -0.258 0.000 0.980 333 Q CA 2.522 58.187 55.803 -0.231 0.000 0.840 333 Q CB -1.347 27.398 28.738 0.012 0.000 0.898 333 Q HN 0.410 nan 8.270 nan 0.000 0.424 334 c N -0.970 117.531 118.600 -0.165 0.000 2.476 334 c HA 0.063 4.631 4.570 -0.004 0.000 0.278 334 c C 2.181 176.158 174.090 -0.189 0.000 1.274 334 c CA 0.682 56.919 56.329 -0.154 0.000 1.713 334 c CB -0.850 41.586 42.510 -0.124 0.000 2.039 334 c HN 0.619 nan 8.230 nan 0.000 0.484 335 L N -0.160 120.913 121.223 -0.248 0.000 2.616 335 L HA 0.166 4.504 4.340 -0.004 0.000 0.229 335 L C 1.802 178.507 176.870 -0.275 0.000 1.110 335 L CA 0.131 54.805 54.840 -0.277 0.000 0.884 335 L CB 0.137 41.970 42.059 -0.378 0.000 1.115 335 L HN 0.253 nan 8.230 nan 0.000 0.481 336 V N -1.019 118.685 119.914 -0.351 0.000 3.097 336 V HA -0.013 4.105 4.120 -0.004 0.000 0.223 336 V C 2.084 177.967 176.094 -0.351 0.000 1.199 336 V CA 0.478 62.606 62.300 -0.286 0.000 1.260 336 V CB 0.032 31.645 31.823 -0.349 0.000 1.155 336 V HN 0.167 nan 8.190 nan 0.000 0.509 337 K N 0.868 120.812 120.400 -0.760 0.000 2.026 337 K HA -0.166 4.151 4.320 -0.004 0.000 0.208 337 K C 1.807 178.260 176.600 -0.245 0.000 1.048 337 K CA 2.200 58.165 56.287 -0.536 0.000 0.929 337 K CB -0.236 31.780 32.500 -0.807 0.000 0.713 337 K HN 0.542 nan 8.250 nan 0.000 0.439 338 N N -0.687 117.890 118.700 -0.205 0.000 2.244 338 N HA -0.183 4.554 4.740 -0.004 0.000 0.183 338 N C 1.833 177.345 175.510 0.003 0.000 1.016 338 N CA 0.799 53.797 53.050 -0.087 0.000 0.866 338 N CB -0.138 38.301 38.487 -0.080 0.000 0.980 338 N HN 0.256 nan 8.380 nan 0.000 0.430 339 H N 1.003 120.014 119.070 -0.099 0.000 2.333 339 H HA 0.050 4.604 4.556 -0.004 0.000 0.302 339 H C 1.934 177.265 175.328 0.005 0.000 1.075 339 H CA 0.985 57.015 56.048 -0.030 0.000 1.348 339 H CB -0.388 29.377 29.762 0.005 0.000 1.393 339 H HN -0.095 nan 8.280 nan 0.000 0.509 340 V N 0.916 120.794 119.914 -0.060 0.000 2.392 340 V HA -0.241 3.877 4.120 -0.004 0.000 0.249 340 V C 1.916 177.972 176.094 -0.063 0.000 1.059 340 V CA 2.168 64.416 62.300 -0.087 0.000 1.051 340 V CB -0.409 31.407 31.823 -0.011 0.000 0.658 340 V HN 0.482 nan 8.190 nan 0.000 0.455 341 D N 0.299 120.672 120.400 -0.045 0.000 2.144 341 D HA -0.090 4.548 4.640 -0.004 0.000 0.200 341 D C 2.172 178.455 176.300 -0.029 0.000 0.978 341 D CA 1.544 55.528 54.000 -0.028 0.000 0.833 341 D CB -0.205 40.579 40.800 -0.026 0.000 0.961 341 D HN 0.468 nan 8.370 nan 0.000 0.470 342 A N 0.215 123.015 122.820 -0.034 0.000 2.014 342 A HA -0.026 4.292 4.320 -0.004 0.000 0.218 342 A C 2.278 179.826 177.584 -0.061 0.000 1.163 342 A CA 0.460 52.480 52.037 -0.028 0.000 0.652 342 A CB -0.423 18.586 19.000 0.016 0.000 0.808 342 A HN 0.171 nan 8.150 nan 0.000 0.449 343 I N -1.429 119.077 120.570 -0.106 0.000 2.353 343 I HA -0.057 4.110 4.170 -0.004 0.000 0.248 343 I C 0.806 176.908 176.117 -0.024 0.000 1.119 343 I CA 0.807 62.053 61.300 -0.090 0.000 1.417 343 I CB -0.076 37.873 38.000 -0.086 0.000 1.078 343 I HN 0.378 nan 8.210 nan 0.000 0.421 344 N N 0.000 118.690 118.700 -0.017 0.000 1.763 344 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 344 N CA 0.000 53.053 53.050 0.004 0.000 0.885 344 N CB 0.000 38.502 38.487 0.025 0.000 1.341 344 N HN 0.000 nan 8.380 nan 0.000 0.667