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 3msr_1_A DATA FIRST_RESID 1 DATA SEQUENCE LENKFARTVL GDIPVEKLGI TDCHDHFIKN GGPEVEEHID FLXLNVDASI DATA SEQUENCE KEFKEFIDRG GSTIVTXDPP NVGRDVLKTL EIANAVKNLG GNVIXSTGFH DATA SEQUENCE KAKFYDKYSS WLAVVPTEEI VKXCVAEIEE GXDEYNYNGP VVKRSKAKAG DATA SEQUENCE IIKAGTGYGA IDRLELKALE VAARTSILTG CPILVHTQLG TXALEVAKHL DATA SEQUENCE IGFGANPDKI QISHLNKNPD KYYYEKVIKE TGVTLCFDGP DRVKYYPDSL DATA SEQUENCE LAENIKYLVD KGLQKHITLS LDAGRILYQR NYGLTKGKQT FGLAYLFDRF DATA SEQUENCE LPLLKQVGVS KEAIFDILVN NPKRVLAFDE KRNFDPLKVS KEVLELKKEL DATA SEQUENCE NLN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.889 176.870 0.031 0.000 1.165 1 L CA 0.000 54.856 54.840 0.027 0.000 0.813 1 L CB 0.000 42.076 42.059 0.029 0.000 0.961 2 E N 0.886 121.105 120.200 0.032 0.000 2.085 2 E HA -0.203 4.147 4.350 0.001 0.000 0.194 2 E C 0.453 177.080 176.600 0.046 0.000 0.994 2 E CA 1.537 57.957 56.400 0.034 0.000 0.801 2 E CB -0.006 29.710 29.700 0.028 0.000 0.743 2 E HN 0.684 nan 8.360 nan 0.000 0.453 3 N N 0.558 119.289 118.700 0.053 0.000 2.754 3 N HA -0.123 4.617 4.740 0.001 0.000 0.248 3 N C -1.316 174.257 175.510 0.105 0.000 1.093 3 N CA 0.570 53.664 53.050 0.073 0.000 0.699 3 N CB -0.619 37.907 38.487 0.066 0.000 1.016 3 N HN -0.049 nan 8.380 nan 0.000 0.552 4 K N 0.411 120.860 120.400 0.080 0.000 2.118 4 K HA 0.489 4.810 4.320 0.001 0.000 0.264 4 K C 0.504 177.171 176.600 0.112 0.000 1.000 4 K CA -0.266 56.055 56.287 0.058 0.000 0.929 4 K CB 0.431 32.925 32.500 -0.009 0.000 1.021 4 K HN 0.282 nan 8.250 nan 0.000 0.463 5 F N -1.455 118.519 119.950 0.040 0.000 2.611 5 F HA 0.790 5.317 4.527 0.001 0.000 0.324 5 F C -0.767 175.055 175.800 0.037 0.000 1.061 5 F CA -1.370 56.630 58.000 -0.000 0.000 0.954 5 F CB 1.277 40.232 39.000 -0.075 0.000 1.301 5 F HN 0.440 nan 8.300 nan 0.000 0.482 6 A N 1.895 124.828 122.820 0.188 0.000 2.354 6 A HA 0.784 5.104 4.320 0.001 0.000 0.321 6 A C -1.033 176.675 177.584 0.208 0.000 1.125 6 A CA -1.164 50.975 52.037 0.169 0.000 0.799 6 A CB 1.433 20.515 19.000 0.138 0.000 1.293 6 A HN 0.944 nan 8.150 nan 0.000 0.452 7 R N 1.183 121.764 120.500 0.135 0.000 2.247 7 R HA 0.439 4.780 4.340 0.001 0.000 0.329 7 R C 0.099 176.450 176.300 0.086 0.000 1.014 7 R CA 0.232 56.353 56.100 0.034 0.000 0.907 7 R CB 0.475 30.710 30.300 -0.109 0.000 1.146 7 R HN 0.917 nan 8.270 nan 0.000 0.499 8 T N -0.205 114.384 114.554 0.058 0.000 2.881 8 T HA 0.131 4.482 4.350 0.001 0.000 0.278 8 T C 1.502 176.224 174.700 0.038 0.000 0.982 8 T CA -0.389 61.749 62.100 0.064 0.000 0.989 8 T CB 1.408 70.317 68.868 0.068 0.000 1.058 8 T HN 0.346 nan 8.240 nan 0.000 0.529 9 V N -0.486 119.454 119.914 0.045 0.000 2.913 9 V HA 0.098 4.218 4.120 0.001 0.000 0.260 9 V C 1.572 177.671 176.094 0.008 0.000 1.098 9 V CA 0.885 63.201 62.300 0.026 0.000 1.121 9 V CB -1.125 30.720 31.823 0.036 0.000 0.714 9 V HN 0.622 nan 8.190 nan 0.000 0.487 10 L N 1.300 122.528 121.223 0.009 0.000 2.640 10 L HA 0.739 5.080 4.340 0.001 0.000 0.230 10 L C 0.984 177.841 176.870 -0.022 0.000 1.123 10 L CA 0.632 55.467 54.840 -0.008 0.000 0.900 10 L CB -0.416 41.640 42.059 -0.004 0.000 1.146 10 L HN 0.751 nan 8.230 nan 0.000 0.484 11 G N -1.242 107.541 108.800 -0.028 0.000 2.357 11 G HA2 -0.052 3.909 3.960 0.001 0.000 0.643 11 G HA3 -0.052 3.909 3.960 0.001 0.000 0.643 11 G C -1.490 173.373 174.900 -0.063 0.000 1.358 11 G CA -1.086 43.978 45.100 -0.059 0.000 0.986 11 G HN -0.090 nan 8.290 nan 0.000 0.620 12 D N 0.270 120.592 120.400 -0.130 0.000 2.389 12 D HA 0.525 5.166 4.640 0.001 0.000 0.247 12 D C 1.017 177.290 176.300 -0.045 0.000 1.128 12 D CA 0.672 54.590 54.000 -0.138 0.000 0.884 12 D CB 1.106 41.640 40.800 -0.443 0.000 1.194 12 D HN 0.804 nan 8.370 nan 0.000 0.441 13 I N -1.923 118.680 120.570 0.055 0.000 2.892 13 I HA 0.584 4.755 4.170 0.001 0.000 0.306 13 I C -2.827 173.362 176.117 0.120 0.000 1.078 13 I CA -2.935 58.403 61.300 0.064 0.000 1.032 13 I CB 2.384 40.422 38.000 0.063 0.000 1.229 13 I HN -0.049 nan 8.210 nan 0.000 0.435 14 P HA -0.011 nan 4.420 nan 0.000 0.265 14 P C 1.129 178.483 177.300 0.089 0.000 1.193 14 P CA -0.302 62.858 63.100 0.100 0.000 0.765 14 P CB 0.764 32.504 31.700 0.067 0.000 0.823 15 V N 0.846 120.809 119.914 0.082 0.000 2.720 15 V HA -0.209 3.912 4.120 0.001 0.000 0.256 15 V C 1.388 177.512 176.094 0.049 0.000 1.082 15 V CA 1.622 63.957 62.300 0.058 0.000 1.101 15 V CB -1.392 30.450 31.823 0.031 0.000 0.693 15 V HN 0.320 nan 8.190 nan 0.000 0.479 16 E N 0.756 120.988 120.200 0.052 0.000 2.409 16 E HA -0.062 4.289 4.350 0.001 0.000 0.198 16 E C 2.033 178.666 176.600 0.055 0.000 1.024 16 E CA 0.845 57.276 56.400 0.051 0.000 0.861 16 E CB -0.297 29.434 29.700 0.053 0.000 0.788 16 E HN 0.740 nan 8.360 nan 0.000 0.521 17 K N 0.304 120.739 120.400 0.058 0.000 2.426 17 K HA 0.066 4.386 4.320 0.001 0.000 0.193 17 K C 1.432 178.075 176.600 0.071 0.000 1.028 17 K CA 0.064 56.387 56.287 0.061 0.000 1.047 17 K CB 0.160 32.695 32.500 0.058 0.000 0.821 17 K HN 0.126 nan 8.250 nan 0.000 0.513 18 L N 0.569 121.833 121.223 0.069 0.000 2.083 18 L HA -0.097 4.244 4.340 0.001 0.000 0.209 18 L C 1.430 178.352 176.870 0.087 0.000 1.083 18 L CA 1.073 55.962 54.840 0.081 0.000 0.752 18 L CB -0.941 41.155 42.059 0.061 0.000 0.899 18 L HN 0.498 nan 8.230 nan 0.000 0.433 19 G N 0.193 109.026 108.800 0.056 0.000 2.578 19 G HA2 -0.344 3.617 3.960 0.001 0.000 0.275 19 G HA3 -0.344 3.617 3.960 0.001 0.000 0.275 19 G C -0.072 174.853 174.900 0.040 0.000 1.271 19 G CA -0.157 44.972 45.100 0.048 0.000 0.941 19 G HN 0.175 nan 8.290 nan 0.000 0.564 20 I N 1.584 122.190 120.570 0.060 0.000 2.668 20 I HA 0.279 4.450 4.170 0.001 0.000 0.285 20 I C 0.553 176.803 176.117 0.221 0.000 1.168 20 I CA 0.737 62.097 61.300 0.100 0.000 1.424 20 I CB 0.436 38.513 38.000 0.128 0.000 1.377 20 I HN 0.442 nan 8.210 nan 0.000 0.560 21 T N 4.525 119.201 114.554 0.202 0.000 2.841 21 T HA 0.155 4.506 4.350 0.001 0.000 0.285 21 T C -0.577 174.232 174.700 0.182 0.000 0.991 21 T CA -0.574 61.658 62.100 0.220 0.000 0.966 21 T CB 1.398 70.327 68.868 0.103 0.000 0.962 21 T HN 0.450 nan 8.240 nan 0.000 0.438 22 D N 1.758 122.253 120.400 0.158 0.000 2.380 22 D HA 0.164 4.804 4.640 0.001 0.000 0.230 22 D C 0.565 176.823 176.300 -0.071 0.000 1.154 22 D CA -0.771 53.220 54.000 -0.014 0.000 0.859 22 D CB 0.422 41.071 40.800 -0.252 0.000 1.045 22 D HN 0.499 nan 8.370 nan 0.000 0.495 23 C N 3.632 122.906 119.300 -0.043 0.000 2.576 23 C HA 0.100 4.560 4.460 0.001 0.000 0.267 23 C C 0.624 175.585 174.990 -0.047 0.000 1.364 23 C CA -0.078 58.910 59.018 -0.049 0.000 1.723 23 C CB -1.553 26.160 27.740 -0.045 0.000 1.778 23 C HN 0.577 nan 8.230 nan 0.000 0.572 24 H N 0.469 119.423 119.070 -0.193 0.000 3.225 24 H HA 0.297 4.853 4.556 0.001 0.000 0.338 24 H C -1.699 173.447 175.328 -0.302 0.000 1.433 24 H CA 0.100 56.009 56.048 -0.231 0.000 1.648 24 H CB 0.206 29.852 29.762 -0.193 0.000 2.064 24 H HN 0.192 nan 8.280 nan 0.000 0.587 25 D N 1.574 121.778 120.400 -0.327 0.000 2.798 25 D HA 0.391 5.032 4.640 0.001 0.000 0.308 25 D C -0.894 174.892 176.300 -0.857 0.000 1.187 25 D CA -0.211 53.523 54.000 -0.443 0.000 1.033 25 D CB 1.940 42.472 40.800 -0.447 0.000 1.445 25 D HN 0.639 nan 8.370 nan 0.000 0.550 26 H N -1.236 117.624 119.070 -0.350 0.000 3.012 26 H HA 0.421 4.978 4.556 0.001 0.000 0.367 26 H C -0.505 174.537 175.328 -0.476 0.000 1.211 26 H CA -0.459 55.430 56.048 -0.264 0.000 1.139 26 H CB 1.632 31.353 29.762 -0.068 0.000 1.838 26 H HN 0.170 nan 8.280 nan 0.000 0.550 27 F N -0.297 119.773 119.950 0.200 0.000 2.334 27 F HA 0.336 4.864 4.527 0.001 0.000 0.269 27 F C -0.126 175.830 175.800 0.260 0.000 0.879 27 F CA 0.127 58.273 58.000 0.243 0.000 1.102 27 F CB 0.816 39.932 39.000 0.193 0.000 1.032 27 F HN 0.285 nan 8.300 nan 0.000 0.782 28 I N 1.875 122.678 120.570 0.387 0.000 2.378 28 I HA 0.304 4.475 4.170 0.001 0.000 0.291 28 I C -0.641 175.572 176.117 0.160 0.000 0.992 28 I CA -0.469 60.984 61.300 0.256 0.000 1.154 28 I CB 1.226 39.353 38.000 0.213 0.000 1.315 28 I HN 0.035 nan 8.210 nan 0.000 0.448 29 K N 5.228 125.684 120.400 0.093 0.000 2.575 29 K HA 0.238 4.558 4.320 0.001 0.000 0.236 29 K C -0.288 176.326 176.600 0.024 0.000 0.976 29 K CA -0.301 56.008 56.287 0.037 0.000 0.985 29 K CB 1.629 34.120 32.500 -0.014 0.000 1.198 29 K HN 0.515 nan 8.250 nan 0.000 0.464 30 N N 3.007 121.724 118.700 0.027 0.000 2.678 30 N HA 0.138 4.878 4.740 0.001 0.000 0.231 30 N C 0.245 175.753 175.510 -0.003 0.000 1.038 30 N CA 0.323 53.388 53.050 0.024 0.000 0.932 30 N CB 0.577 39.087 38.487 0.039 0.000 1.176 30 N HN 0.807 nan 8.380 nan 0.000 0.511 31 G N 2.364 111.154 108.800 -0.016 0.000 2.552 31 G HA2 -0.001 3.960 3.960 0.001 0.000 0.265 31 G HA3 -0.001 3.960 3.960 0.001 0.000 0.265 31 G C 0.307 175.157 174.900 -0.082 0.000 1.234 31 G CA -0.280 44.798 45.100 -0.038 0.000 0.944 31 G HN 1.342 nan 8.290 nan 0.000 0.568 32 G N -2.378 106.364 108.800 -0.096 0.000 2.757 32 G HA2 0.223 4.184 3.960 0.001 0.000 0.638 32 G HA3 0.223 4.184 3.960 0.001 0.000 0.638 32 G C -1.118 173.642 174.900 -0.234 0.000 1.344 32 G CA 0.546 45.548 45.100 -0.162 0.000 0.855 32 G HN 1.135 nan 8.290 nan 0.000 0.537 33 P HA 0.041 nan 4.420 nan 0.000 0.218 33 P C 1.619 178.638 177.300 -0.468 0.000 1.149 33 P CA 1.578 64.462 63.100 -0.360 0.000 0.817 33 P CB 0.074 31.514 31.700 -0.433 0.000 0.785 34 E N -0.466 119.278 120.200 -0.760 0.000 2.085 34 E HA -0.126 4.224 4.350 0.001 0.000 0.194 34 E C 1.842 178.236 176.600 -0.343 0.000 0.994 34 E CA 1.115 57.054 56.400 -0.769 0.000 0.801 34 E CB -0.473 28.666 29.700 -0.935 0.000 0.743 34 E HN 0.055 nan 8.360 nan 0.000 0.453 35 V N 1.805 121.616 119.914 -0.171 0.000 2.720 35 V HA -0.198 3.922 4.120 0.001 0.000 0.256 35 V C 2.101 178.202 176.094 0.012 0.000 1.082 35 V CA 1.371 63.673 62.300 0.004 0.000 1.101 35 V CB -0.386 31.428 31.823 -0.016 0.000 0.693 35 V HN 0.185 nan 8.190 nan 0.000 0.479 36 E N 0.257 120.430 120.200 -0.045 0.000 2.072 36 E HA -0.202 4.148 4.350 0.001 0.000 0.191 36 E C 2.188 178.802 176.600 0.024 0.000 0.985 36 E CA 1.098 57.488 56.400 -0.017 0.000 0.801 36 E CB -0.173 29.510 29.700 -0.027 0.000 0.750 36 E HN 0.710 nan 8.360 nan 0.000 0.452 37 E N -0.539 119.688 120.200 0.044 0.000 2.153 37 E HA -0.113 4.237 4.350 0.001 0.000 0.194 37 E C 0.702 177.462 176.600 0.267 0.000 0.988 37 E CA 0.787 57.266 56.400 0.130 0.000 0.811 37 E CB 0.118 29.883 29.700 0.109 0.000 0.746 37 E HN 0.145 nan 8.360 nan 0.000 0.466 38 H N -1.542 117.655 119.070 0.212 0.000 3.139 38 H HA 0.005 4.561 4.556 0.001 0.000 0.325 38 H C 0.121 175.507 175.328 0.097 0.000 1.146 38 H CA -0.595 55.539 56.048 0.143 0.000 1.351 38 H CB 0.978 30.808 29.762 0.114 0.000 2.005 38 H HN -0.028 nan 8.280 nan 0.000 0.517 39 I N 2.716 123.315 120.570 0.049 0.000 2.423 39 I HA -0.194 3.977 4.170 0.001 0.000 0.254 39 I C 1.313 177.491 176.117 0.102 0.000 1.151 39 I CA 1.589 62.930 61.300 0.069 0.000 1.421 39 I CB -0.242 37.742 38.000 -0.027 0.000 1.079 39 I HN 0.499 nan 8.210 nan 0.000 0.431 40 D N -0.365 120.149 120.400 0.190 0.000 2.310 40 D HA -0.144 4.497 4.640 0.001 0.000 0.212 40 D C 1.776 177.831 176.300 -0.408 0.000 0.965 40 D CA 1.024 54.881 54.000 -0.237 0.000 0.879 40 D CB -0.242 40.206 40.800 -0.587 0.000 0.921 40 D HN 0.365 nan 8.370 nan 0.000 0.510 41 F N 0.058 119.936 119.950 -0.119 0.000 2.748 41 F HA 0.113 4.641 4.527 0.001 0.000 0.299 41 F C 1.132 176.833 175.800 -0.165 0.000 1.154 41 F CA -0.210 57.684 58.000 -0.178 0.000 1.446 41 F CB -0.192 38.712 39.000 -0.160 0.000 1.112 41 F HN -0.062 nan 8.300 nan 0.000 0.584 45 N N 0.638 119.523 118.700 0.308 0.000 2.564 45 N HA 0.280 5.021 4.740 0.001 0.000 0.248 45 N C 0.720 176.212 175.510 -0.030 0.000 0.986 45 N CA -0.098 52.995 53.050 0.071 0.000 0.921 45 N CB 2.133 40.588 38.487 -0.053 0.000 1.136 45 N HN -0.114 nan 8.380 nan 0.000 0.509 46 V N 2.829 122.743 119.914 -0.000 0.000 2.295 46 V HA -0.207 3.913 4.120 0.001 0.000 0.246 46 V C 1.491 177.531 176.094 -0.089 0.000 1.049 46 V CA 1.641 63.925 62.300 -0.027 0.000 1.024 46 V CB -0.196 31.621 31.823 -0.010 0.000 0.648 46 V HN 0.583 nan 8.190 nan 0.000 0.447 47 D N 0.411 120.759 120.400 -0.086 0.000 2.097 47 D HA -0.139 4.501 4.640 0.001 0.000 0.195 47 D C 2.227 178.447 176.300 -0.134 0.000 0.989 47 D CA 1.725 55.670 54.000 -0.092 0.000 0.827 47 D CB -0.406 40.354 40.800 -0.067 0.000 0.966 47 D HN 0.440 nan 8.370 nan 0.000 0.456 48 A N 0.527 123.218 122.820 -0.215 0.000 1.933 48 A HA -0.154 4.167 4.320 0.001 0.000 0.218 48 A C 2.446 179.867 177.584 -0.271 0.000 1.175 48 A CA 1.838 53.693 52.037 -0.304 0.000 0.628 48 A CB -0.469 18.166 19.000 -0.608 0.000 0.814 48 A HN 0.161 nan 8.150 nan 0.000 0.444 49 S N -0.266 115.272 115.700 -0.271 0.000 2.368 49 S HA -0.064 4.407 4.470 0.001 0.000 0.224 49 S C 1.797 176.220 174.600 -0.296 0.000 1.029 49 S CA 1.339 59.420 58.200 -0.199 0.000 0.988 49 S CB -0.439 62.645 63.200 -0.193 0.000 0.838 49 S HN 0.548 nan 8.310 nan 0.000 0.462 50 I N 1.436 121.881 120.570 -0.209 0.000 2.226 50 I HA -0.215 3.956 4.170 0.001 0.000 0.245 50 I C 2.346 178.444 176.117 -0.031 0.000 1.100 50 I CA 1.197 62.414 61.300 -0.137 0.000 1.374 50 I CB -0.236 37.693 38.000 -0.119 0.000 1.057 50 I HN 0.216 nan 8.210 nan 0.000 0.413 51 K N 0.297 120.683 120.400 -0.024 0.000 2.057 51 K HA -0.243 4.077 4.320 0.001 0.000 0.207 51 K C 2.066 178.732 176.600 0.110 0.000 1.049 51 K CA 1.527 57.832 56.287 0.031 0.000 0.931 51 K CB -0.113 32.393 32.500 0.009 0.000 0.714 51 K HN 0.144 nan 8.250 nan 0.000 0.440 52 E N 0.399 120.678 120.200 0.132 0.000 2.072 52 E HA -0.154 4.196 4.350 0.001 0.000 0.191 52 E C 1.622 178.444 176.600 0.370 0.000 0.985 52 E CA 0.883 57.439 56.400 0.260 0.000 0.801 52 E CB -0.141 29.772 29.700 0.354 0.000 0.750 52 E HN 0.151 nan 8.360 nan 0.000 0.452 53 F N 1.443 121.464 119.950 0.120 0.000 2.134 53 F HA -0.082 4.445 4.527 0.001 0.000 0.299 53 F C 1.758 177.690 175.800 0.221 0.000 1.097 53 F CA 1.406 59.515 58.000 0.182 0.000 1.264 53 F CB -0.167 38.769 39.000 -0.107 0.000 1.001 53 F HN -0.036 nan 8.300 nan 0.000 0.479 54 K N -0.065 120.549 120.400 0.356 0.000 2.147 54 K HA -0.170 4.150 4.320 0.001 0.000 0.205 54 K C 1.948 178.678 176.600 0.217 0.000 1.049 54 K CA 1.626 58.042 56.287 0.214 0.000 0.936 54 K CB -0.199 32.355 32.500 0.089 0.000 0.722 54 K HN 0.355 nan 8.250 nan 0.000 0.446 55 E N 0.050 120.396 120.200 0.244 0.000 2.106 55 E HA -0.188 4.163 4.350 0.001 0.000 0.192 55 E C 1.763 178.512 176.600 0.248 0.000 0.984 55 E CA 0.898 57.425 56.400 0.211 0.000 0.806 55 E CB -0.144 29.692 29.700 0.226 0.000 0.750 55 E HN 0.216 nan 8.360 nan 0.000 0.458 56 F N 1.633 121.712 119.950 0.215 0.000 2.095 56 F HA -0.219 4.309 4.527 0.001 0.000 0.298 56 F C 1.973 177.834 175.800 0.101 0.000 1.104 56 F CA 1.470 59.603 58.000 0.221 0.000 1.232 56 F CB -0.171 38.992 39.000 0.271 0.000 0.987 56 F HN -0.092 nan 8.300 nan 0.000 0.475 57 I N 0.236 120.912 120.570 0.177 0.000 2.252 57 I HA -0.275 3.895 4.170 0.001 0.000 0.245 57 I C 2.160 178.202 176.117 -0.124 0.000 1.102 57 I CA 1.860 63.158 61.300 -0.002 0.000 1.385 57 I CB -0.688 37.402 38.000 0.151 0.000 1.064 57 I HN 0.196 nan 8.210 nan 0.000 0.414 58 D N 0.962 121.329 120.400 -0.055 0.000 2.149 58 D HA -0.212 4.429 4.640 0.001 0.000 0.198 58 D C 2.073 178.255 176.300 -0.196 0.000 0.990 58 D CA 1.193 55.144 54.000 -0.083 0.000 0.839 58 D CB 0.147 40.937 40.800 -0.017 0.000 0.948 58 D HN 0.029 nan 8.370 nan 0.000 0.460 59 R N -0.920 119.367 120.500 -0.354 0.000 2.313 59 R HA 0.250 4.591 4.340 0.001 0.000 0.199 59 R C 1.488 177.268 176.300 -0.865 0.000 0.958 59 R CA 0.801 56.525 56.100 -0.627 0.000 1.047 59 R CB 0.355 30.079 30.300 -0.960 0.000 0.955 59 R HN 0.383 nan 8.270 nan 0.000 0.481 60 G N -0.691 107.735 108.800 -0.623 0.000 2.229 60 G HA2 -0.194 3.767 3.960 0.001 0.000 0.189 60 G HA3 -0.194 3.767 3.960 0.001 0.000 0.189 60 G C 0.508 175.145 174.900 -0.437 0.000 1.000 60 G CA -0.308 44.524 45.100 -0.447 0.000 0.663 60 G HN 0.563 nan 8.290 nan 0.000 0.493 61 G N -0.149 108.177 108.800 -0.790 0.000 2.539 61 G HA2 0.553 4.514 3.960 0.001 0.000 0.258 61 G HA3 0.553 4.514 3.960 0.001 0.000 0.258 61 G C 0.730 175.437 174.900 -0.323 0.000 1.202 61 G CA 0.996 45.537 45.100 -0.931 0.000 0.851 61 G HN 0.666 nan 8.290 nan 0.000 0.556 62 S N -1.054 114.714 115.700 0.114 0.000 3.056 62 S HA 0.191 4.661 4.470 0.001 0.000 0.255 62 S C 0.736 175.681 174.600 0.574 0.000 1.079 62 S CA 0.245 58.635 58.200 0.315 0.000 0.810 62 S CB 0.573 63.881 63.200 0.179 0.000 0.810 62 S HN 0.593 nan 8.310 nan 0.000 0.477 63 T N 2.521 117.394 114.554 0.532 0.000 2.823 63 T HA 0.672 5.022 4.350 0.001 0.000 0.279 63 T C -0.804 174.049 174.700 0.255 0.000 0.998 63 T CA -0.217 62.120 62.100 0.395 0.000 0.994 63 T CB 1.333 70.340 68.868 0.232 0.000 0.960 63 T HN 0.106 nan 8.240 nan 0.000 0.448 64 I N 2.623 123.250 120.570 0.095 0.000 2.436 64 I HA 0.368 4.538 4.170 0.001 0.000 0.289 64 I C -0.562 175.514 176.117 -0.068 0.000 1.010 64 I CA -1.160 60.036 61.300 -0.174 0.000 1.098 64 I CB 2.068 39.772 38.000 -0.493 0.000 1.266 64 I HN 0.279 nan 8.210 nan 0.000 0.434 65 V N 5.263 125.107 119.914 -0.116 0.000 2.334 65 V HA 0.224 4.345 4.120 0.001 0.000 0.267 65 V C 0.732 176.693 176.094 -0.223 0.000 1.040 65 V CA -0.441 61.791 62.300 -0.113 0.000 0.866 65 V CB 0.711 32.470 31.823 -0.105 0.000 1.019 65 V HN 0.887 nan 8.190 nan 0.000 0.468 69 P HA 0.136 nan 4.420 nan 0.000 0.272 69 P C -1.824 175.498 177.300 0.037 0.000 1.223 69 P CA -1.266 61.847 63.100 0.020 0.000 0.784 69 P CB 0.417 32.171 31.700 0.090 0.000 0.923 70 P HA -0.204 nan 4.420 nan 0.000 0.216 70 P C 0.783 178.135 177.300 0.087 0.000 1.157 70 P CA 1.778 64.889 63.100 0.019 0.000 0.880 70 P CB -0.186 31.521 31.700 0.012 0.000 0.791 71 N N -0.894 117.914 118.700 0.180 0.000 2.398 71 N HA 0.030 4.770 4.740 0.001 0.000 0.188 71 N C -0.005 175.523 175.510 0.030 0.000 1.122 71 N CA 0.407 53.562 53.050 0.176 0.000 0.866 71 N CB 0.526 39.250 38.487 0.394 0.000 0.970 71 N HN 0.082 nan 8.380 nan 0.000 0.462 72 V N 0.205 120.133 119.914 0.023 0.000 2.260 72 V HA 0.442 4.563 4.120 0.001 0.000 0.263 72 V C 1.032 177.087 176.094 -0.066 0.000 1.036 72 V CA -0.254 61.987 62.300 -0.098 0.000 0.874 72 V CB 0.469 32.250 31.823 -0.070 0.000 1.116 72 V HN 0.366 nan 8.190 nan 0.000 0.454 73 G N 3.074 111.834 108.800 -0.067 0.000 2.241 73 G HA2 -0.284 3.677 3.960 0.001 0.000 0.244 73 G HA3 -0.284 3.677 3.960 0.001 0.000 0.244 73 G C 0.617 175.528 174.900 0.018 0.000 0.998 73 G CA 0.277 45.356 45.100 -0.035 0.000 0.621 73 G HN 0.609 nan 8.290 nan 0.000 0.519 74 R N 1.268 121.784 120.500 0.027 0.000 2.570 74 R HA 0.368 4.709 4.340 0.001 0.000 0.277 74 R C -1.136 175.183 176.300 0.032 0.000 1.039 74 R CA 0.570 56.690 56.100 0.035 0.000 1.065 74 R CB 0.280 30.588 30.300 0.014 0.000 0.964 74 R HN 0.151 nan 8.270 nan 0.000 0.428 75 D N 4.219 124.646 120.400 0.046 0.000 2.402 75 D HA 0.086 4.727 4.640 0.001 0.000 0.252 75 D C 0.719 177.043 176.300 0.039 0.000 1.294 75 D CA -0.390 53.636 54.000 0.045 0.000 0.948 75 D CB 1.725 42.564 40.800 0.064 0.000 1.202 75 D HN 0.286 nan 8.370 nan 0.000 0.561 76 V N 3.920 123.840 119.914 0.010 0.000 2.295 76 V HA -0.214 3.906 4.120 0.001 0.000 0.246 76 V C 2.577 178.675 176.094 0.007 0.000 1.049 76 V CA 1.346 63.644 62.300 -0.004 0.000 1.024 76 V CB -0.385 31.411 31.823 -0.044 0.000 0.648 76 V HN 0.590 nan 8.190 nan 0.000 0.447 77 L N -0.578 120.648 121.223 0.005 0.000 2.017 77 L HA -0.199 4.141 4.340 0.001 0.000 0.208 77 L C 2.622 179.504 176.870 0.020 0.000 1.073 77 L CA 1.808 56.652 54.840 0.007 0.000 0.745 77 L CB -0.639 41.426 42.059 0.009 0.000 0.894 77 L HN 0.266 nan 8.230 nan 0.000 0.432 78 K N -0.734 119.688 120.400 0.037 0.000 2.148 78 K HA -0.101 4.220 4.320 0.001 0.000 0.204 78 K C 2.048 178.682 176.600 0.057 0.000 1.050 78 K CA 1.576 57.892 56.287 0.047 0.000 0.942 78 K CB -0.137 32.404 32.500 0.068 0.000 0.724 78 K HN 0.275 nan 8.250 nan 0.000 0.446 79 T N 1.783 116.381 114.554 0.074 0.000 2.904 79 T HA -0.016 4.334 4.350 0.001 0.000 0.267 79 T C 1.775 176.516 174.700 0.068 0.000 1.059 79 T CA 0.677 62.838 62.100 0.101 0.000 1.137 79 T CB -0.008 68.934 68.868 0.123 0.000 0.879 79 T HN 0.108 nan 8.240 nan 0.000 0.467 80 L N 0.692 121.938 121.223 0.038 0.000 2.093 80 L HA -0.091 4.250 4.340 0.001 0.000 0.208 80 L C 2.658 179.528 176.870 -0.000 0.000 1.085 80 L CA 1.345 56.196 54.840 0.017 0.000 0.755 80 L CB -0.466 41.594 42.059 0.002 0.000 0.904 80 L HN 0.351 nan 8.230 nan 0.000 0.435 81 E N 0.323 120.522 120.200 -0.001 0.000 2.058 81 E HA -0.255 4.095 4.350 0.001 0.000 0.194 81 E C 2.214 178.789 176.600 -0.041 0.000 0.997 81 E CA 1.444 57.832 56.400 -0.019 0.000 0.801 81 E CB -0.163 29.528 29.700 -0.014 0.000 0.746 81 E HN 0.473 nan 8.360 nan 0.000 0.450 82 I N 1.216 121.765 120.570 -0.035 0.000 2.163 82 I HA -0.308 3.863 4.170 0.001 0.000 0.243 82 I C 2.603 178.662 176.117 -0.097 0.000 1.085 82 I CA 1.113 62.364 61.300 -0.080 0.000 1.347 82 I CB -0.400 37.554 38.000 -0.077 0.000 1.044 82 I HN 0.099 nan 8.210 nan 0.000 0.408 83 A N 0.874 123.678 122.820 -0.026 0.000 1.883 83 A HA -0.229 4.091 4.320 0.001 0.000 0.217 83 A C 2.117 179.645 177.584 -0.093 0.000 1.186 83 A CA 1.976 53.991 52.037 -0.037 0.000 0.624 83 A CB -0.749 18.269 19.000 0.030 0.000 0.822 83 A HN 0.445 nan 8.150 nan 0.000 0.444 84 N N 0.210 118.869 118.700 -0.068 0.000 2.223 84 N HA -0.099 4.642 4.740 0.001 0.000 0.185 84 N C 1.838 177.292 175.510 -0.094 0.000 1.016 84 N CA 1.345 54.354 53.050 -0.069 0.000 0.863 84 N CB -0.396 38.063 38.487 -0.047 0.000 0.983 84 N HN 0.481 nan 8.380 nan 0.000 0.429 85 A N 0.609 123.360 122.820 -0.115 0.000 2.067 85 A HA -0.059 4.261 4.320 0.001 0.000 0.219 85 A C 2.091 179.568 177.584 -0.178 0.000 1.158 85 A CA 1.449 53.409 52.037 -0.129 0.000 0.661 85 A CB -0.176 18.748 19.000 -0.127 0.000 0.801 85 A HN 0.235 nan 8.150 nan 0.000 0.452 86 V N -2.682 117.075 119.914 -0.261 0.000 3.528 86 V HA 0.099 4.219 4.120 0.001 0.000 0.294 86 V C 1.693 177.644 176.094 -0.238 0.000 1.404 86 V CA 0.776 62.872 62.300 -0.340 0.000 1.065 86 V CB -0.412 30.954 31.823 -0.760 0.000 0.904 86 V HN 0.617 nan 8.190 nan 0.000 0.435 87 K N 1.209 121.510 120.400 -0.165 0.000 2.103 87 K HA -0.106 4.214 4.320 0.001 0.000 0.207 87 K C 1.471 178.027 176.600 -0.074 0.000 1.048 87 K CA 2.136 58.363 56.287 -0.101 0.000 0.930 87 K CB -0.597 31.864 32.500 -0.065 0.000 0.716 87 K HN 0.424 nan 8.250 nan 0.000 0.444 88 N N 0.623 119.279 118.700 -0.073 0.000 2.461 88 N HA 0.047 4.787 4.740 0.001 0.000 0.188 88 N C 0.802 176.282 175.510 -0.050 0.000 1.134 88 N CA 0.570 53.590 53.050 -0.051 0.000 0.878 88 N CB 0.251 38.711 38.487 -0.045 0.000 0.972 88 N HN 0.303 nan 8.380 nan 0.000 0.456 89 L N -1.133 120.049 121.223 -0.068 0.000 2.640 89 L HA 0.274 4.614 4.340 0.001 0.000 0.230 89 L C 1.142 177.991 176.870 -0.035 0.000 1.123 89 L CA -0.022 54.785 54.840 -0.055 0.000 0.900 89 L CB 0.162 42.177 42.059 -0.073 0.000 1.146 89 L HN 0.096 nan 8.230 nan 0.000 0.484 90 G N 0.150 108.933 108.800 -0.030 0.000 2.157 90 G HA2 -0.220 3.741 3.960 0.001 0.000 0.248 90 G HA3 -0.220 3.741 3.960 0.001 0.000 0.248 90 G C 0.556 175.478 174.900 0.037 0.000 0.979 90 G CA -0.191 44.913 45.100 0.006 0.000 0.650 90 G HN 0.490 nan 8.290 nan 0.000 0.529 91 G N -0.265 108.518 108.800 -0.029 0.000 2.442 91 G HA2 0.510 4.471 3.960 0.001 0.000 0.249 91 G HA3 0.510 4.471 3.960 0.001 0.000 0.249 91 G C -0.216 174.728 174.900 0.073 0.000 1.263 91 G CA 0.059 45.155 45.100 -0.005 0.000 0.846 91 G HN 0.544 nan 8.290 nan 0.000 0.555 92 N N -0.583 118.287 118.700 0.283 0.000 2.238 92 N HA 0.554 5.295 4.740 0.001 0.000 0.302 92 N C -1.191 174.526 175.510 0.345 0.000 1.072 92 N CA -0.704 52.487 53.050 0.235 0.000 0.792 92 N CB 3.059 41.658 38.487 0.188 0.000 1.425 92 N HN 0.301 nan 8.380 nan 0.000 0.478 93 V N 2.357 122.417 119.914 0.243 0.000 2.483 93 V HA 0.501 4.621 4.120 0.001 0.000 0.297 93 V C -0.217 175.961 176.094 0.140 0.000 1.027 93 V CA -0.578 61.864 62.300 0.237 0.000 0.855 93 V CB 1.104 33.084 31.823 0.263 0.000 0.995 93 V HN 0.592 nan 8.190 nan 0.000 0.424 97 T N 1.609 116.144 114.554 -0.032 0.000 2.864 97 T HA 0.863 5.213 4.350 0.001 0.000 0.276 97 T C 0.952 175.602 174.700 -0.083 0.000 1.006 97 T CA 1.366 63.440 62.100 -0.044 0.000 0.970 97 T CB 0.438 69.309 68.868 0.005 0.000 1.420 97 T HN 2.312 nan 8.240 nan 0.000 0.601 98 G N 0.098 108.802 108.800 -0.160 0.000 2.481 98 G HA2 -0.042 3.918 3.960 0.001 0.000 0.230 98 G HA3 -0.042 3.918 3.960 0.001 0.000 0.230 98 G C -1.025 173.477 174.900 -0.662 0.000 1.210 98 G CA -0.024 44.919 45.100 -0.262 0.000 0.936 98 G HN 0.783 nan 8.290 nan 0.000 0.583 99 F N -0.595 119.381 119.950 0.043 0.000 2.626 99 F HA 0.702 5.229 4.527 0.001 0.000 0.311 99 F C 0.466 176.380 175.800 0.190 0.000 1.088 99 F CA -0.746 57.308 58.000 0.091 0.000 0.949 99 F CB 1.946 40.821 39.000 -0.208 0.000 1.322 99 F HN 0.720 nan 8.300 nan 0.000 0.461 100 H N 1.135 120.540 119.070 0.557 0.000 2.584 100 H HA 0.378 4.935 4.556 0.001 0.000 0.299 100 H C -0.532 175.027 175.328 0.385 0.000 1.548 100 H CA -0.464 55.849 56.048 0.441 0.000 1.544 100 H CB 1.207 31.285 29.762 0.526 0.000 1.732 100 H HN 0.638 nan 8.280 nan 0.000 0.813 101 K N -0.389 120.367 120.400 0.593 0.000 2.180 101 K HA 0.343 4.663 4.320 0.001 0.000 0.251 101 K C 0.795 177.499 176.600 0.174 0.000 1.014 101 K CA 0.065 56.495 56.287 0.239 0.000 0.913 101 K CB 0.591 33.144 32.500 0.089 0.000 1.008 101 K HN 0.443 nan 8.250 nan 0.000 0.490 102 A N 1.151 124.019 122.820 0.079 0.000 2.019 102 A HA -0.168 4.153 4.320 0.001 0.000 0.219 102 A C 2.107 179.732 177.584 0.068 0.000 1.164 102 A CA 1.575 53.668 52.037 0.094 0.000 0.644 102 A CB -0.569 18.427 19.000 -0.006 0.000 0.805 102 A HN 0.917 nan 8.150 nan 0.000 0.449 103 K N -1.241 119.080 120.400 -0.132 0.000 2.280 103 K HA -0.119 4.202 4.320 0.001 0.000 0.202 103 K C 0.445 176.952 176.600 -0.155 0.000 1.047 103 K CA 1.077 57.230 56.287 -0.223 0.000 0.942 103 K CB -0.216 32.035 32.500 -0.415 0.000 0.739 103 K HN 0.419 nan 8.250 nan 0.000 0.457 104 F N -0.131 119.781 119.950 -0.063 0.000 2.732 104 F HA 0.182 4.709 4.527 0.001 0.000 0.303 104 F C -0.238 175.252 175.800 -0.517 0.000 1.110 104 F CA -0.176 57.640 58.000 -0.306 0.000 1.355 104 F CB -0.167 38.566 39.000 -0.444 0.000 1.081 104 F HN -0.139 nan 8.300 nan 0.000 0.565 105 Y N -0.716 119.685 120.300 0.169 0.000 2.425 105 Y HA 0.241 4.792 4.550 0.001 0.000 0.344 105 Y C 0.217 176.159 175.900 0.070 0.000 0.969 105 Y CA -1.958 56.225 58.100 0.139 0.000 1.052 105 Y CB 0.817 39.344 38.460 0.112 0.000 1.215 105 Y HN -0.213 nan 8.280 nan 0.000 0.451 106 D N 3.209 123.728 120.400 0.200 0.000 2.434 106 D HA -0.030 4.611 4.640 0.001 0.000 0.252 106 D C 0.689 177.026 176.300 0.062 0.000 1.185 106 D CA 0.170 54.252 54.000 0.135 0.000 0.886 106 D CB 1.004 41.906 40.800 0.169 0.000 1.148 106 D HN 0.843 nan 8.370 nan 0.000 0.483 107 K N 3.065 123.401 120.400 -0.107 0.000 2.439 107 K HA -0.132 4.189 4.320 0.001 0.000 0.197 107 K C 0.921 177.339 176.600 -0.303 0.000 1.041 107 K CA 0.979 57.117 56.287 -0.248 0.000 0.970 107 K CB -0.046 32.229 32.500 -0.375 0.000 0.773 107 K HN 0.374 nan 8.250 nan 0.000 0.479 108 Y N 1.102 121.428 120.300 0.044 0.000 2.301 108 Y HA 0.042 4.593 4.550 0.001 0.000 0.295 108 Y C 2.257 178.184 175.900 0.045 0.000 1.119 108 Y CA 0.827 58.948 58.100 0.035 0.000 1.162 108 Y CB 0.413 38.893 38.460 0.032 0.000 1.046 108 Y HN 0.294 nan 8.280 nan 0.000 0.538 109 S N -1.535 114.291 115.700 0.210 0.000 2.787 109 S HA 0.167 4.637 4.470 0.001 0.000 0.255 109 S C 0.582 175.286 174.600 0.173 0.000 1.051 109 S CA -0.169 58.133 58.200 0.170 0.000 1.124 109 S CB -0.668 62.628 63.200 0.161 0.000 1.104 109 S HN 0.196 nan 8.310 nan 0.000 0.623 110 S N 1.926 117.738 115.700 0.187 0.000 2.584 110 S HA 0.155 4.626 4.470 0.001 0.000 0.270 110 S C 1.178 175.942 174.600 0.274 0.000 1.346 110 S CA -0.277 58.087 58.200 0.273 0.000 1.018 110 S CB -0.011 63.385 63.200 0.328 0.000 0.899 110 S HN 0.677 nan 8.310 nan 0.000 0.542 111 W N 2.570 123.940 121.300 0.117 0.000 2.425 111 W HA -0.054 4.607 4.660 0.001 0.000 0.277 111 W C 1.220 177.735 176.519 -0.006 0.000 1.231 111 W CA 0.409 57.793 57.345 0.065 0.000 1.248 111 W CB -1.451 28.059 29.460 0.083 0.000 1.117 111 W HN 0.647 nan 8.180 nan 0.000 0.568 112 L N 2.887 123.831 121.223 -0.465 0.000 2.042 112 L HA -0.061 4.280 4.340 0.001 0.000 0.210 112 L C 2.673 179.293 176.870 -0.417 0.000 1.076 112 L CA 3.206 57.595 54.840 -0.752 0.000 0.749 112 L CB -1.223 40.245 42.059 -0.985 0.000 0.893 112 L HN 0.027 nan 8.230 nan 0.000 0.432 113 A N -1.843 120.859 122.820 -0.197 0.000 1.929 113 A HA -0.043 4.278 4.320 0.001 0.000 0.216 113 A C 2.149 179.681 177.584 -0.086 0.000 1.176 113 A CA 1.858 53.817 52.037 -0.129 0.000 0.628 113 A CB -0.573 18.394 19.000 -0.055 0.000 0.816 113 A HN 0.305 nan 8.150 nan 0.000 0.444 114 V N -0.887 119.008 119.914 -0.032 0.000 2.922 114 V HA 0.054 4.174 4.120 0.001 0.000 0.242 114 V C 0.738 176.838 176.094 0.011 0.000 1.094 114 V CA 0.367 62.675 62.300 0.013 0.000 1.106 114 V CB 0.475 32.340 31.823 0.070 0.000 0.799 114 V HN 0.196 nan 8.190 nan 0.000 0.474 115 V N 2.821 122.746 119.914 0.019 0.000 2.555 115 V HA 0.212 4.332 4.120 0.001 0.000 0.286 115 V C -2.164 173.906 176.094 -0.040 0.000 1.044 115 V CA -1.516 60.806 62.300 0.037 0.000 1.026 115 V CB 0.710 32.625 31.823 0.154 0.000 0.981 115 V HN 0.329 nan 8.190 nan 0.000 0.480 116 P HA 0.045 nan 4.420 nan 0.000 0.265 116 P C 1.138 178.392 177.300 -0.076 0.000 1.187 116 P CA 0.305 63.380 63.100 -0.042 0.000 0.766 116 P CB 0.355 32.048 31.700 -0.012 0.000 0.820 117 T N 1.364 115.853 114.554 -0.110 0.000 2.653 117 T HA -0.266 4.084 4.350 0.001 0.000 0.268 117 T C 1.511 176.140 174.700 -0.118 0.000 1.035 117 T CA 1.911 63.918 62.100 -0.155 0.000 1.154 117 T CB -0.516 68.256 68.868 -0.159 0.000 0.862 117 T HN 0.619 nan 8.240 nan 0.000 0.441 118 E N 0.501 120.662 120.200 -0.065 0.000 2.085 118 E HA -0.210 4.141 4.350 0.001 0.000 0.194 118 E C 2.135 178.728 176.600 -0.011 0.000 0.994 118 E CA 1.107 57.487 56.400 -0.034 0.000 0.801 118 E CB 0.044 29.746 29.700 0.003 0.000 0.743 118 E HN 0.368 nan 8.360 nan 0.000 0.453 119 E N 0.489 120.691 120.200 0.004 0.000 2.106 119 E HA -0.136 4.215 4.350 0.001 0.000 0.192 119 E C 2.235 178.879 176.600 0.073 0.000 0.984 119 E CA 0.749 57.174 56.400 0.041 0.000 0.806 119 E CB -0.159 29.575 29.700 0.056 0.000 0.750 119 E HN 0.489 nan 8.360 nan 0.000 0.458 120 I N 0.529 121.115 120.570 0.027 0.000 2.252 120 I HA -0.222 3.948 4.170 0.001 0.000 0.245 120 I C 2.386 178.536 176.117 0.054 0.000 1.102 120 I CA 0.676 61.989 61.300 0.021 0.000 1.385 120 I CB -0.331 37.535 38.000 -0.222 0.000 1.064 120 I HN -0.069 nan 8.210 nan 0.000 0.414 121 V N 0.824 120.727 119.914 -0.018 0.000 2.332 121 V HA -0.247 3.873 4.120 0.001 0.000 0.248 121 V C 1.557 177.676 176.094 0.041 0.000 1.055 121 V CA 1.518 63.806 62.300 -0.021 0.000 1.038 121 V CB -0.713 31.049 31.823 -0.102 0.000 0.651 121 V HN 0.362 nan 8.190 nan 0.000 0.450 125 V N 2.407 122.391 119.914 0.117 0.000 2.324 125 V HA -0.251 3.869 4.120 0.001 0.000 0.250 125 V C 2.782 178.947 176.094 0.118 0.000 1.060 125 V CA 2.880 65.241 62.300 0.102 0.000 1.042 125 V CB -1.011 30.859 31.823 0.078 0.000 0.650 125 V HN 0.675 nan 8.190 nan 0.000 0.450 126 A N -0.629 122.273 122.820 0.137 0.000 1.940 126 A HA -0.250 4.070 4.320 0.001 0.000 0.219 126 A C 2.186 179.840 177.584 0.116 0.000 1.176 126 A CA 1.905 54.021 52.037 0.131 0.000 0.631 126 A CB -0.432 18.664 19.000 0.161 0.000 0.814 126 A HN 0.645 nan 8.150 nan 0.000 0.446 127 E N -0.495 119.784 120.200 0.131 0.000 2.152 127 E HA -0.108 4.243 4.350 0.001 0.000 0.192 127 E C 1.790 178.426 176.600 0.061 0.000 0.983 127 E CA 0.824 57.254 56.400 0.049 0.000 0.818 127 E CB -0.170 29.529 29.700 -0.002 0.000 0.758 127 E HN 0.557 nan 8.360 nan 0.000 0.467 128 I N 0.999 121.631 120.570 0.103 0.000 2.353 128 I HA -0.148 4.023 4.170 0.001 0.000 0.248 128 I C 1.735 177.934 176.117 0.137 0.000 1.119 128 I CA 1.395 62.785 61.300 0.151 0.000 1.417 128 I CB -0.480 37.638 38.000 0.196 0.000 1.078 128 I HN 0.104 nan 8.210 nan 0.000 0.421 129 E N -0.403 119.860 120.200 0.106 0.000 2.465 129 E HA 0.034 4.384 4.350 0.001 0.000 0.209 129 E C 1.460 178.085 176.600 0.042 0.000 0.951 129 E CA 0.071 56.518 56.400 0.079 0.000 0.997 129 E CB 0.670 30.425 29.700 0.092 0.000 1.025 129 E HN 0.481 nan 8.360 nan 0.000 0.500 130 E N 0.109 120.334 120.200 0.042 0.000 2.279 130 E HA 0.257 4.607 4.350 0.001 0.000 0.199 130 E C 0.787 177.390 176.600 0.004 0.000 0.893 130 E CA 0.309 56.723 56.400 0.022 0.000 0.978 130 E CB 1.288 31.008 29.700 0.033 0.000 0.964 130 E HN 0.093 nan 8.360 nan 0.000 0.486 134 E N 1.603 121.637 120.200 -0.277 0.000 2.338 134 E HA -0.139 4.211 4.350 0.001 0.000 0.197 134 E C 0.475 176.993 176.600 -0.136 0.000 1.007 134 E CA 0.881 57.136 56.400 -0.242 0.000 0.849 134 E CB 0.133 29.642 29.700 -0.319 0.000 0.774 134 E HN 0.472 nan 8.360 nan 0.000 0.506 135 Y N 0.220 120.490 120.300 -0.050 0.000 2.461 135 Y HA 0.156 4.706 4.550 0.001 0.000 0.277 135 Y C 0.053 175.928 175.900 -0.041 0.000 1.182 135 Y CA -0.576 57.504 58.100 -0.032 0.000 1.276 135 Y CB -0.751 37.702 38.460 -0.013 0.000 1.087 135 Y HN -0.033 nan 8.280 nan 0.000 0.519 136 N N -1.243 117.462 118.700 0.007 0.000 2.735 136 N HA -0.292 4.448 4.740 0.001 0.000 0.248 136 N C -0.950 174.584 175.510 0.040 0.000 1.083 136 N CA 0.665 53.681 53.050 -0.057 0.000 0.703 136 N CB -1.764 36.725 38.487 0.003 0.000 1.005 136 N HN 0.244 nan 8.380 nan 0.000 0.550 137 Y N -2.572 117.695 120.300 -0.056 0.000 3.978 137 Y HA -0.284 4.266 4.550 0.001 0.000 0.219 137 Y C 1.396 177.158 175.900 -0.229 0.000 1.153 137 Y CA 0.984 58.954 58.100 -0.218 0.000 1.718 137 Y CB -2.535 35.757 38.460 -0.279 0.000 1.541 137 Y HN 0.678 nan 8.280 nan 0.000 0.640 138 N N -0.004 118.729 118.700 0.055 0.000 2.571 138 N HA 0.288 5.028 4.740 0.001 0.000 0.189 138 N C 0.980 176.468 175.510 -0.038 0.000 1.154 138 N CA 1.353 54.412 53.050 0.015 0.000 0.907 138 N CB 0.364 38.869 38.487 0.030 0.000 0.977 138 N HN 0.602 nan 8.380 nan 0.000 0.449 139 G N -0.862 107.893 108.800 -0.076 0.000 2.342 139 G HA2 0.278 4.239 3.960 0.001 0.000 0.297 139 G HA3 0.278 4.239 3.960 0.001 0.000 0.297 139 G C -2.606 172.247 174.900 -0.079 0.000 1.313 139 G CA -0.563 44.493 45.100 -0.075 0.000 0.830 139 G HN -0.023 nan 8.290 nan 0.000 0.506 140 P HA 0.173 nan 4.420 nan 0.000 0.236 140 P C 0.398 177.698 177.300 -0.001 0.000 1.177 140 P CA 0.317 63.389 63.100 -0.046 0.000 0.773 140 P CB 0.362 32.044 31.700 -0.031 0.000 0.878 141 V N 1.289 121.222 119.914 0.031 0.000 2.432 141 V HA 0.196 4.317 4.120 0.001 0.000 0.275 141 V C 0.311 176.557 176.094 0.253 0.000 1.043 141 V CA -0.592 61.776 62.300 0.112 0.000 0.925 141 V CB 1.923 33.798 31.823 0.085 0.000 0.985 141 V HN -0.232 nan 8.190 nan 0.000 0.466 142 V N 5.289 125.319 119.914 0.193 0.000 2.495 142 V HA 0.512 4.633 4.120 0.001 0.000 0.298 142 V C -0.062 176.047 176.094 0.026 0.000 1.031 142 V CA -0.760 61.631 62.300 0.152 0.000 0.871 142 V CB 1.849 33.750 31.823 0.130 0.000 0.988 142 V HN 0.866 nan 8.190 nan 0.000 0.432 143 K N 5.164 125.439 120.400 -0.208 0.000 2.616 143 K HA 0.470 4.790 4.320 0.001 0.000 0.241 143 K C -0.425 176.014 176.600 -0.268 0.000 0.961 143 K CA -0.646 55.458 56.287 -0.305 0.000 0.942 143 K CB 0.902 33.046 32.500 -0.593 0.000 1.153 143 K HN 0.637 nan 8.250 nan 0.000 0.452 144 R N 1.660 122.077 120.500 -0.139 0.000 2.389 144 R HA 0.081 4.421 4.340 0.001 0.000 0.295 144 R C 0.331 176.563 176.300 -0.113 0.000 1.075 144 R CA -0.134 55.898 56.100 -0.113 0.000 1.005 144 R CB 1.419 31.687 30.300 -0.053 0.000 0.987 144 R HN 0.480 nan 8.270 nan 0.000 0.452 145 S N 1.165 116.797 115.700 -0.113 0.000 2.600 145 S HA 0.038 4.508 4.470 0.001 0.000 0.265 145 S C 1.093 175.656 174.600 -0.061 0.000 1.325 145 S CA -0.315 57.833 58.200 -0.087 0.000 1.002 145 S CB 0.749 63.900 63.200 -0.081 0.000 0.921 145 S HN 0.551 nan 8.310 nan 0.000 0.554 146 K N 1.135 121.505 120.400 -0.049 0.000 2.288 146 K HA 0.079 4.399 4.320 0.001 0.000 0.201 146 K C 0.805 177.383 176.600 -0.037 0.000 1.048 146 K CA 0.591 56.854 56.287 -0.040 0.000 0.956 146 K CB -0.304 32.174 32.500 -0.037 0.000 0.746 146 K HN 0.628 nan 8.250 nan 0.000 0.461 147 A N 2.350 125.148 122.820 -0.037 0.000 2.440 147 A HA 0.146 4.466 4.320 0.001 0.000 0.251 147 A C -0.322 177.247 177.584 -0.026 0.000 1.089 147 A CA 0.031 52.052 52.037 -0.027 0.000 0.779 147 A CB 0.212 19.200 19.000 -0.021 0.000 1.022 147 A HN 0.106 nan 8.150 nan 0.000 0.492 148 K N 1.225 121.618 120.400 -0.013 0.000 2.156 148 K HA 0.632 4.952 4.320 0.001 0.000 0.250 148 K C 0.064 176.680 176.600 0.028 0.000 0.955 148 K CA -0.484 55.806 56.287 0.005 0.000 0.855 148 K CB 1.994 34.501 32.500 0.011 0.000 1.101 148 K HN 0.802 nan 8.250 nan 0.000 0.434 149 A N 0.409 123.255 122.820 0.044 0.000 2.386 149 A HA 0.420 4.741 4.320 0.001 0.000 0.248 149 A C 0.793 178.467 177.584 0.150 0.000 1.082 149 A CA 0.105 52.181 52.037 0.066 0.000 0.789 149 A CB 0.144 19.172 19.000 0.046 0.000 1.025 149 A HN 0.900 nan 8.150 nan 0.000 0.490 150 G N -0.020 108.880 108.800 0.167 0.000 3.735 150 G HA2 0.478 4.438 3.960 0.001 0.000 0.283 150 G HA3 0.478 4.438 3.960 0.001 0.000 0.283 150 G C -0.154 174.895 174.900 0.249 0.000 1.007 150 G CA 0.305 45.599 45.100 0.323 0.000 0.821 150 G HN 0.760 nan 8.290 nan 0.000 0.505 151 I N -0.620 120.009 120.570 0.099 0.000 2.897 151 I HA 0.534 4.704 4.170 0.001 0.000 0.299 151 I C -2.106 173.995 176.117 -0.028 0.000 1.527 151 I CA -1.168 60.125 61.300 -0.012 0.000 0.979 151 I CB 2.443 40.426 38.000 -0.028 0.000 1.360 151 I HN -0.063 nan 8.210 nan 0.000 0.495 152 I N 4.942 125.477 120.570 -0.057 0.000 2.509 152 I HA 0.444 4.615 4.170 0.001 0.000 0.293 152 I C -1.113 174.978 176.117 -0.043 0.000 1.020 152 I CA -0.415 60.859 61.300 -0.042 0.000 1.088 152 I CB 1.495 39.473 38.000 -0.038 0.000 1.267 152 I HN 0.536 nan 8.210 nan 0.000 0.430 153 K N 5.736 126.117 120.400 -0.032 0.000 2.118 153 K HA 0.865 5.185 4.320 0.001 0.000 0.254 153 K C -1.264 175.359 176.600 0.039 0.000 0.961 153 K CA -0.510 55.765 56.287 -0.020 0.000 0.876 153 K CB 1.770 34.239 32.500 -0.051 0.000 1.077 153 K HN 0.722 nan 8.250 nan 0.000 0.440 154 A N 1.172 124.026 122.820 0.055 0.000 2.530 154 A HA 0.853 5.174 4.320 0.001 0.000 0.288 154 A C -1.019 176.643 177.584 0.130 0.000 1.172 154 A CA -0.620 51.479 52.037 0.103 0.000 0.733 154 A CB 1.901 20.944 19.000 0.071 0.000 1.320 154 A HN 0.755 nan 8.150 nan 0.000 0.419 155 G N -0.625 108.285 108.800 0.182 0.000 2.733 155 G HA2 0.677 4.637 3.960 0.001 0.000 0.297 155 G HA3 0.677 4.637 3.960 0.001 0.000 0.297 155 G C -0.724 174.325 174.900 0.249 0.000 1.422 155 G CA 0.229 45.506 45.100 0.295 0.000 0.942 155 G HN 1.388 nan 8.290 nan 0.000 0.510 156 T N -1.188 113.531 114.554 0.274 0.000 2.924 156 T HA 0.824 5.175 4.350 0.001 0.000 0.291 156 T C 0.610 175.415 174.700 0.175 0.000 1.045 156 T CA -0.124 62.076 62.100 0.166 0.000 1.015 156 T CB 2.019 70.953 68.868 0.109 0.000 1.103 156 T HN 1.036 nan 8.240 nan 0.000 0.496 157 G N -0.429 108.431 108.800 0.100 0.000 2.568 157 G HA2 0.454 4.415 3.960 0.001 0.000 0.293 157 G HA3 0.454 4.415 3.960 0.001 0.000 0.293 157 G C -1.272 173.690 174.900 0.103 0.000 1.347 157 G CA -0.967 44.190 45.100 0.096 0.000 1.039 157 G HN 0.789 nan 8.290 nan 0.000 0.523 158 Y N 0.638 120.946 120.300 0.012 0.000 2.537 158 Y HA 0.372 4.923 4.550 0.001 0.000 0.339 158 Y C 1.314 177.219 175.900 0.009 0.000 1.066 158 Y CA 0.574 58.681 58.100 0.011 0.000 1.357 158 Y CB 0.305 38.770 38.460 0.008 0.000 1.175 158 Y HN 1.096 nan 8.280 nan 0.000 0.525 159 G N 3.738 112.122 108.800 -0.694 0.000 2.187 159 G HA2 -0.021 3.939 3.960 0.001 0.000 0.261 159 G HA3 -0.021 3.939 3.960 0.001 0.000 0.261 159 G C -0.163 174.583 174.900 -0.255 0.000 1.000 159 G CA 0.353 45.089 45.100 -0.607 0.000 0.718 159 G HN 1.594 nan 8.290 nan 0.000 0.519 160 A N -1.009 121.727 122.820 -0.140 0.000 2.565 160 A HA 0.682 5.003 4.320 0.001 0.000 0.298 160 A C -0.667 176.910 177.584 -0.011 0.000 1.062 160 A CA -0.520 51.483 52.037 -0.057 0.000 0.723 160 A CB 1.009 19.986 19.000 -0.039 0.000 1.282 160 A HN 0.748 nan 8.150 nan 0.000 0.400 161 I N 2.262 122.841 120.570 0.014 0.000 2.307 161 I HA 0.212 4.383 4.170 0.001 0.000 0.289 161 I C -0.030 176.096 176.117 0.016 0.000 1.021 161 I CA -0.327 60.996 61.300 0.039 0.000 1.224 161 I CB 1.301 39.357 38.000 0.094 0.000 1.376 161 I HN 0.831 nan 8.210 nan 0.000 0.470 162 D N 4.700 125.101 120.400 0.003 0.000 2.357 162 D HA 0.067 4.708 4.640 0.001 0.000 0.242 162 D C 1.643 177.921 176.300 -0.036 0.000 1.153 162 D CA -0.287 53.700 54.000 -0.022 0.000 0.918 162 D CB 0.973 41.754 40.800 -0.033 0.000 1.181 162 D HN 0.530 nan 8.370 nan 0.000 0.435 163 R N 1.878 122.348 120.500 -0.050 0.000 2.105 163 R HA -0.153 4.188 4.340 0.001 0.000 0.239 163 R C 1.424 177.669 176.300 -0.091 0.000 1.135 163 R CA 0.877 56.940 56.100 -0.063 0.000 0.967 163 R CB -0.492 29.771 30.300 -0.063 0.000 0.861 163 R HN 0.354 nan 8.270 nan 0.000 0.442 164 L N 1.642 122.797 121.223 -0.113 0.000 2.217 164 L HA 0.004 4.345 4.340 0.001 0.000 0.211 164 L C 2.012 178.771 176.870 -0.186 0.000 1.107 164 L CA 1.512 56.246 54.840 -0.176 0.000 0.783 164 L CB -0.648 41.297 42.059 -0.190 0.000 0.919 164 L HN 0.277 nan 8.230 nan 0.000 0.442 165 E N -1.090 119.047 120.200 -0.104 0.000 2.107 165 E HA -0.200 4.151 4.350 0.001 0.000 0.191 165 E C 2.038 178.612 176.600 -0.044 0.000 0.982 165 E CA 0.526 56.888 56.400 -0.063 0.000 0.809 165 E CB -0.115 29.590 29.700 0.007 0.000 0.756 165 E HN 0.188 nan 8.360 nan 0.000 0.459 166 L N 1.968 123.175 121.223 -0.026 0.000 2.046 166 L HA -0.179 4.161 4.340 0.001 0.000 0.208 166 L C 2.188 179.041 176.870 -0.028 0.000 1.077 166 L CA 1.852 56.704 54.840 0.019 0.000 0.747 166 L CB -0.344 41.711 42.059 -0.006 0.000 0.896 166 L HN -0.081 nan 8.230 nan 0.000 0.432 167 K N -0.633 119.696 120.400 -0.119 0.000 2.032 167 K HA -0.207 4.114 4.320 0.001 0.000 0.209 167 K C 1.957 178.368 176.600 -0.314 0.000 1.048 167 K CA 1.599 57.756 56.287 -0.217 0.000 0.927 167 K CB -0.282 32.063 32.500 -0.259 0.000 0.712 167 K HN 0.430 nan 8.250 nan 0.000 0.441 168 A N 1.094 123.716 122.820 -0.330 0.000 1.972 168 A HA -0.090 4.231 4.320 0.001 0.000 0.219 168 A C 2.097 179.576 177.584 -0.175 0.000 1.169 168 A CA 1.160 52.998 52.037 -0.332 0.000 0.635 168 A CB -0.478 18.340 19.000 -0.303 0.000 0.810 168 A HN 0.339 nan 8.150 nan 0.000 0.446 169 L N -0.914 120.242 121.223 -0.111 0.000 2.093 169 L HA -0.180 4.161 4.340 0.001 0.000 0.208 169 L C 2.612 179.319 176.870 -0.273 0.000 1.085 169 L CA 1.723 56.531 54.840 -0.053 0.000 0.755 169 L CB -0.401 41.735 42.059 0.128 0.000 0.904 169 L HN 0.608 nan 8.230 nan 0.000 0.435 170 E N 0.187 120.067 120.200 -0.534 0.000 2.077 170 E HA -0.188 4.162 4.350 0.001 0.000 0.193 170 E C 2.216 178.381 176.600 -0.725 0.000 0.989 170 E CA 1.373 57.054 56.400 -1.199 0.000 0.800 170 E CB 0.127 29.183 29.700 -1.073 0.000 0.746 170 E HN 0.231 nan 8.360 nan 0.000 0.452 171 V N 1.445 121.088 119.914 -0.452 0.000 2.282 171 V HA -0.327 3.794 4.120 0.001 0.000 0.249 171 V C 2.493 178.454 176.094 -0.222 0.000 1.057 171 V CA 2.006 64.126 62.300 -0.299 0.000 1.032 171 V CB -0.949 30.761 31.823 -0.188 0.000 0.645 171 V HN 0.480 nan 8.190 nan 0.000 0.447 172 A N -0.104 122.610 122.820 -0.175 0.000 1.877 172 A HA -0.089 4.232 4.320 0.001 0.000 0.216 172 A C 2.457 179.949 177.584 -0.153 0.000 1.186 172 A CA 2.145 54.114 52.037 -0.113 0.000 0.620 172 A CB -0.923 18.041 19.000 -0.059 0.000 0.822 172 A HN 0.580 nan 8.150 nan 0.000 0.443 173 A N -0.143 122.554 122.820 -0.205 0.000 1.865 173 A HA -0.213 4.108 4.320 0.001 0.000 0.217 173 A C 2.265 179.711 177.584 -0.231 0.000 1.191 173 A CA 1.803 53.739 52.037 -0.168 0.000 0.623 173 A CB -0.522 18.400 19.000 -0.131 0.000 0.826 173 A HN 0.555 nan 8.150 nan 0.000 0.444 174 R N -1.113 119.129 120.500 -0.431 0.000 2.073 174 R HA -0.080 4.260 4.340 0.001 0.000 0.234 174 R C 2.353 178.508 176.300 -0.241 0.000 1.134 174 R CA 1.843 57.639 56.100 -0.506 0.000 0.952 174 R CB -0.784 29.053 30.300 -0.772 0.000 0.850 174 R HN 0.552 nan 8.270 nan 0.000 0.433 175 T N 0.116 114.557 114.554 -0.188 0.000 2.708 175 T HA -0.194 4.156 4.350 0.001 0.000 0.266 175 T C 1.915 176.566 174.700 -0.081 0.000 1.037 175 T CA 1.757 63.801 62.100 -0.094 0.000 1.146 175 T CB -0.315 68.517 68.868 -0.059 0.000 0.865 175 T HN 0.242 nan 8.240 nan 0.000 0.435 176 S N 0.612 116.247 115.700 -0.109 0.000 2.356 176 S HA -0.067 4.403 4.470 0.001 0.000 0.223 176 S C 2.063 176.614 174.600 -0.083 0.000 1.032 176 S CA 0.967 59.091 58.200 -0.126 0.000 1.005 176 S CB -0.536 62.590 63.200 -0.123 0.000 0.867 176 S HN 0.455 nan 8.310 nan 0.000 0.449 177 I N 1.240 121.785 120.570 -0.043 0.000 2.163 177 I HA -0.204 3.966 4.170 0.001 0.000 0.243 177 I C 2.266 178.406 176.117 0.039 0.000 1.085 177 I CA 1.291 62.605 61.300 0.024 0.000 1.347 177 I CB -0.343 37.718 38.000 0.103 0.000 1.044 177 I HN 0.320 nan 8.210 nan 0.000 0.408 178 L N -0.066 121.176 121.223 0.033 0.000 2.093 178 L HA -0.179 4.162 4.340 0.001 0.000 0.208 178 L C 2.592 179.505 176.870 0.071 0.000 1.085 178 L CA 1.987 56.862 54.840 0.058 0.000 0.755 178 L CB -0.831 41.255 42.059 0.046 0.000 0.904 178 L HN 0.452 nan 8.230 nan 0.000 0.435 179 T N -4.859 109.728 114.554 0.055 0.000 3.014 179 T HA 0.247 4.597 4.350 0.001 0.000 0.250 179 T C 1.473 176.253 174.700 0.134 0.000 1.060 179 T CA 0.520 62.696 62.100 0.127 0.000 1.040 179 T CB 0.811 69.767 68.868 0.147 0.000 0.971 179 T HN 0.425 nan 8.240 nan 0.000 0.497 180 G N 1.273 110.054 108.800 -0.031 0.000 2.179 180 G HA2 -0.302 3.659 3.960 0.001 0.000 0.260 180 G HA3 -0.302 3.659 3.960 0.001 0.000 0.260 180 G C 0.500 175.004 174.900 -0.660 0.000 0.977 180 G CA 0.138 45.144 45.100 -0.157 0.000 0.641 180 G HN 1.345 nan 8.290 nan 0.000 0.533 181 C N 0.097 118.912 119.300 -0.808 0.000 2.656 181 C HA 0.794 5.255 4.460 0.001 0.000 0.391 181 C C -0.881 173.723 174.990 -0.644 0.000 1.300 181 C CA -1.622 56.630 59.018 -1.276 0.000 2.302 181 C CB 1.440 28.762 27.740 -0.696 0.000 2.655 181 C HN 0.410 nan 8.230 nan 0.000 0.656 182 P HA 0.522 nan 4.420 nan 0.000 0.276 182 P C -0.858 176.335 177.300 -0.179 0.000 1.261 182 P CA -0.201 62.738 63.100 -0.268 0.000 0.800 182 P CB 0.741 32.328 31.700 -0.187 0.000 1.066 183 I N 0.291 120.787 120.570 -0.125 0.000 2.608 183 I HA 0.460 4.630 4.170 0.001 0.000 0.295 183 I C -0.266 175.807 176.117 -0.073 0.000 1.049 183 I CA -0.952 60.296 61.300 -0.088 0.000 1.063 183 I CB 2.288 40.247 38.000 -0.069 0.000 1.248 183 I HN 0.178 nan 8.210 nan 0.000 0.424 184 L N 6.590 127.777 121.223 -0.061 0.000 2.410 184 L HA 0.692 5.032 4.340 0.001 0.000 0.270 184 L C -1.470 175.391 176.870 -0.015 0.000 0.983 184 L CA -0.573 54.236 54.840 -0.052 0.000 0.822 184 L CB 1.958 43.975 42.059 -0.070 0.000 1.285 184 L HN 0.314 nan 8.230 nan 0.000 0.409 185 V N 3.445 123.359 119.914 0.001 0.000 2.417 185 V HA 0.279 4.400 4.120 0.001 0.000 0.291 185 V C -0.469 175.684 176.094 0.098 0.000 1.024 185 V CA -0.620 61.711 62.300 0.052 0.000 0.861 185 V CB 1.332 33.179 31.823 0.040 0.000 0.985 185 V HN 0.828 nan 8.190 nan 0.000 0.436 186 H N 3.476 122.594 119.070 0.080 0.000 2.690 186 H HA 0.518 5.075 4.556 0.001 0.000 0.314 186 H C 0.279 175.731 175.328 0.206 0.000 1.069 186 H CA 0.066 56.236 56.048 0.203 0.000 1.436 186 H CB 0.987 30.903 29.762 0.257 0.000 1.462 186 H HN 0.798 nan 8.280 nan 0.000 0.511 187 T N 1.876 116.290 114.554 -0.234 0.000 2.925 187 T HA 0.218 4.569 4.350 0.001 0.000 0.285 187 T C -0.076 174.387 174.700 -0.394 0.000 1.021 187 T CA -1.210 60.786 62.100 -0.174 0.000 1.042 187 T CB 1.750 70.599 68.868 -0.031 0.000 1.037 187 T HN 0.706 nan 8.240 nan 0.000 0.481 188 Q N 1.863 121.608 119.800 -0.092 0.000 2.322 188 Q HA 0.456 4.796 4.340 0.001 0.000 0.256 188 Q C -0.183 175.872 176.000 0.092 0.000 0.960 188 Q CA -0.562 55.249 55.803 0.013 0.000 0.934 188 Q CB 0.152 29.000 28.738 0.182 0.000 1.200 188 Q HN 0.683 nan 8.270 nan 0.000 0.435 189 L N 4.280 125.522 121.223 0.031 0.000 3.976 189 L HA -0.258 4.082 4.340 0.001 0.000 0.418 189 L C 0.876 177.824 176.870 0.130 0.000 1.177 189 L CA 1.649 56.550 54.840 0.100 0.000 0.968 189 L CB -1.837 40.372 42.059 0.250 0.000 1.933 189 L HN 1.057 nan 8.230 nan 0.000 0.976 190 G N -1.531 107.323 108.800 0.090 0.000 2.198 190 G HA2 -0.300 3.661 3.960 0.001 0.000 0.260 190 G HA3 -0.300 3.661 3.960 0.001 0.000 0.260 190 G C 0.565 175.562 174.900 0.161 0.000 1.025 190 G CA 1.275 46.460 45.100 0.143 0.000 0.769 190 G HN 1.037 nan 8.290 nan 0.000 0.507 194 L N 1.193 122.432 121.223 0.026 0.000 2.042 194 L HA -0.100 4.241 4.340 0.001 0.000 0.210 194 L C 1.946 178.751 176.870 -0.109 0.000 1.076 194 L CA 3.146 57.954 54.840 -0.054 0.000 0.749 194 L CB -0.425 41.669 42.059 0.058 0.000 0.893 194 L HN 0.500 nan 8.230 nan 0.000 0.432 195 E N -1.125 118.999 120.200 -0.128 0.000 2.072 195 E HA -0.113 4.238 4.350 0.001 0.000 0.190 195 E C 2.242 178.528 176.600 -0.523 0.000 0.982 195 E CA 1.242 57.422 56.400 -0.368 0.000 0.803 195 E CB -0.478 29.069 29.700 -0.255 0.000 0.755 195 E HN 0.316 nan 8.360 nan 0.000 0.453 196 V N 1.225 121.016 119.914 -0.206 0.000 2.287 196 V HA -0.329 3.792 4.120 0.001 0.000 0.248 196 V C 2.233 178.280 176.094 -0.079 0.000 1.053 196 V CA 2.003 64.254 62.300 -0.081 0.000 1.027 196 V CB -0.926 30.892 31.823 -0.009 0.000 0.646 196 V HN 0.365 nan 8.190 nan 0.000 0.447 197 A N -0.403 122.357 122.820 -0.099 0.000 1.883 197 A HA -0.295 4.026 4.320 0.001 0.000 0.217 197 A C 2.273 179.812 177.584 -0.074 0.000 1.186 197 A CA 2.327 54.319 52.037 -0.075 0.000 0.624 197 A CB -0.533 18.411 19.000 -0.092 0.000 0.822 197 A HN 0.543 nan 8.150 nan 0.000 0.444 198 K N -1.185 119.127 120.400 -0.146 0.000 2.063 198 K HA -0.174 4.147 4.320 0.001 0.000 0.208 198 K C 1.892 178.470 176.600 -0.037 0.000 1.048 198 K CA 1.876 58.092 56.287 -0.119 0.000 0.928 198 K CB -0.347 32.054 32.500 -0.165 0.000 0.713 198 K HN 0.794 nan 8.250 nan 0.000 0.442 199 H N -0.055 118.999 119.070 -0.028 0.000 2.363 199 H HA -0.011 4.545 4.556 0.001 0.000 0.301 199 H C 2.080 177.423 175.328 0.026 0.000 1.074 199 H CA 0.853 56.858 56.048 -0.072 0.000 1.354 199 H CB 0.095 29.847 29.762 -0.016 0.000 1.397 199 H HN 0.022 nan 8.280 nan 0.000 0.516 200 L N 0.366 121.733 121.223 0.240 0.000 2.046 200 L HA -0.197 4.144 4.340 0.001 0.000 0.208 200 L C 2.247 179.229 176.870 0.186 0.000 1.077 200 L CA 1.146 56.139 54.840 0.256 0.000 0.747 200 L CB -0.305 41.832 42.059 0.130 0.000 0.896 200 L HN 0.314 nan 8.230 nan 0.000 0.432 201 I N -0.316 120.311 120.570 0.095 0.000 2.252 201 I HA -0.187 3.984 4.170 0.001 0.000 0.245 201 I C 2.638 178.794 176.117 0.065 0.000 1.102 201 I CA 1.348 62.686 61.300 0.064 0.000 1.385 201 I CB -0.820 37.193 38.000 0.021 0.000 1.064 201 I HN 0.254 nan 8.210 nan 0.000 0.414 202 G N 0.585 109.399 108.800 0.023 0.000 2.475 202 G HA2 -0.264 3.696 3.960 0.001 0.000 0.220 202 G HA3 -0.264 3.696 3.960 0.001 0.000 0.220 202 G C 1.441 176.312 174.900 -0.049 0.000 1.125 202 G CA 0.642 45.711 45.100 -0.052 0.000 0.755 202 G HN 0.252 nan 8.290 nan 0.000 0.565 203 F N 0.521 120.527 119.950 0.092 0.000 2.558 203 F HA 0.279 4.807 4.527 0.001 0.000 0.298 203 F C 2.239 178.149 175.800 0.183 0.000 1.119 203 F CA 0.863 58.947 58.000 0.140 0.000 1.451 203 F CB 0.357 39.412 39.000 0.093 0.000 1.091 203 F HN 0.322 nan 8.300 nan 0.000 0.563 204 G N -0.865 108.099 108.800 0.273 0.000 2.227 204 G HA2 -0.000 3.961 3.960 0.001 0.000 0.168 204 G HA3 -0.000 3.961 3.960 0.001 0.000 0.168 204 G C 0.321 175.307 174.900 0.145 0.000 1.006 204 G CA -0.340 44.879 45.100 0.199 0.000 0.684 204 G HN 0.520 nan 8.290 nan 0.000 0.489 205 A N 0.071 122.974 122.820 0.137 0.000 2.386 205 A HA 0.602 4.923 4.320 0.001 0.000 0.248 205 A C 0.459 178.067 177.584 0.041 0.000 1.082 205 A CA 0.288 52.368 52.037 0.070 0.000 0.789 205 A CB 0.368 19.400 19.000 0.053 0.000 1.025 205 A HN 0.651 nan 8.150 nan 0.000 0.490 206 N N 1.608 120.314 118.700 0.011 0.000 2.408 206 N HA 0.252 4.992 4.740 0.001 0.000 0.257 206 N C -1.809 173.696 175.510 -0.007 0.000 1.064 206 N CA -2.280 50.771 53.050 0.001 0.000 0.952 206 N CB 1.120 39.599 38.487 -0.014 0.000 1.093 206 N HN 0.195 nan 8.380 nan 0.000 0.490 207 P HA -0.120 nan 4.420 nan 0.000 0.218 207 P C 0.448 177.748 177.300 0.000 0.000 1.146 207 P CA 1.021 64.121 63.100 -0.000 0.000 0.813 207 P CB 0.389 32.092 31.700 0.004 0.000 0.778 208 D N -0.483 119.915 120.400 -0.002 0.000 2.351 208 D HA -0.100 4.540 4.640 0.001 0.000 0.216 208 D C 1.375 177.647 176.300 -0.047 0.000 0.968 208 D CA 0.857 54.847 54.000 -0.017 0.000 0.899 208 D CB 0.117 40.904 40.800 -0.022 0.000 0.907 208 D HN 0.153 nan 8.370 nan 0.000 0.514 209 K N 0.039 120.405 120.400 -0.057 0.000 2.358 209 K HA 0.220 4.541 4.320 0.001 0.000 0.197 209 K C 0.519 177.070 176.600 -0.083 0.000 1.025 209 K CA -0.112 56.122 56.287 -0.089 0.000 1.104 209 K CB 1.323 33.754 32.500 -0.114 0.000 0.855 209 K HN 0.188 nan 8.250 nan 0.000 0.531 210 I N 1.822 122.356 120.570 -0.060 0.000 2.362 210 I HA 0.180 4.351 4.170 0.001 0.000 0.289 210 I C -0.223 175.853 176.117 -0.067 0.000 0.994 210 I CA -0.539 60.726 61.300 -0.058 0.000 1.158 210 I CB 1.509 39.485 38.000 -0.040 0.000 1.315 210 I HN -0.158 nan 8.210 nan 0.000 0.451 211 Q N 6.152 125.903 119.800 -0.080 0.000 2.306 211 Q HA 0.668 5.008 4.340 0.001 0.000 0.265 211 Q C -1.041 174.893 176.000 -0.110 0.000 1.022 211 Q CA -0.726 55.013 55.803 -0.106 0.000 0.853 211 Q CB 3.264 31.936 28.738 -0.111 0.000 1.327 211 Q HN 0.544 nan 8.270 nan 0.000 0.449 212 I N 1.738 122.213 120.570 -0.158 0.000 2.418 212 I HA 0.282 4.452 4.170 0.001 0.000 0.287 212 I C -0.089 175.877 176.117 -0.252 0.000 1.008 212 I CA -0.554 60.652 61.300 -0.157 0.000 1.104 212 I CB 1.745 39.657 38.000 -0.148 0.000 1.264 212 I HN 0.592 nan 8.210 nan 0.000 0.438 213 S N 3.444 119.003 115.700 -0.236 0.000 2.722 213 S HA 0.505 4.976 4.470 0.001 0.000 0.292 213 S C 0.235 174.577 174.600 -0.430 0.000 1.135 213 S CA -0.079 57.870 58.200 -0.419 0.000 1.003 213 S CB 0.905 63.835 63.200 -0.451 0.000 1.067 213 S HN 0.903 nan 8.310 nan 0.000 0.546 214 H N -0.863 118.074 119.070 -0.221 0.000 3.237 214 H HA -0.098 4.459 4.556 0.001 0.000 0.231 214 H C 0.621 175.904 175.328 -0.075 0.000 1.148 214 H CA 0.669 56.619 56.048 -0.163 0.000 1.155 214 H CB -1.680 27.949 29.762 -0.222 0.000 1.210 214 H HN 0.344 nan 8.280 nan 0.000 0.317 215 L N 1.361 122.557 121.223 -0.045 0.000 2.261 215 L HA -0.147 4.193 4.340 0.001 0.000 0.216 215 L C 2.149 179.210 176.870 0.319 0.000 1.114 215 L CA 2.140 57.031 54.840 0.084 0.000 0.777 215 L CB -0.880 41.036 42.059 -0.240 0.000 0.910 215 L HN 0.648 nan 8.230 nan 0.000 0.440 216 N N 0.685 119.586 118.700 0.336 0.000 2.348 216 N HA -0.242 4.498 4.740 0.001 0.000 0.185 216 N C 1.324 176.957 175.510 0.204 0.000 1.019 216 N CA 0.969 54.203 53.050 0.306 0.000 0.880 216 N CB -0.317 38.306 38.487 0.226 0.000 0.965 216 N HN 0.382 nan 8.380 nan 0.000 0.437 217 K N -0.028 120.488 120.400 0.194 0.000 2.487 217 K HA 0.050 4.371 4.320 0.001 0.000 0.192 217 K C 0.141 176.878 176.600 0.228 0.000 1.027 217 K CA 0.044 56.463 56.287 0.220 0.000 1.054 217 K CB 0.032 32.553 32.500 0.035 0.000 0.824 217 K HN 0.068 nan 8.250 nan 0.000 0.510 218 N N 1.260 120.072 118.700 0.187 0.000 2.804 218 N HA 0.106 4.847 4.740 0.001 0.000 0.251 218 N C -2.822 172.723 175.510 0.059 0.000 1.250 218 N CA -2.217 50.915 53.050 0.137 0.000 0.820 218 N CB 1.027 39.636 38.487 0.204 0.000 1.156 218 N HN -0.154 nan 8.380 nan 0.000 0.512 219 P HA 0.193 nan 4.420 nan 0.000 0.231 219 P C -1.014 176.036 177.300 -0.416 0.000 1.811 219 P CA 0.031 62.955 63.100 -0.293 0.000 1.051 219 P CB 0.006 31.380 31.700 -0.543 0.000 1.951 220 D N 3.154 123.186 120.400 -0.612 0.000 2.420 220 D HA 0.059 4.699 4.640 0.001 0.000 0.255 220 D C 1.273 177.074 176.300 -0.833 0.000 1.185 220 D CA -0.436 53.272 54.000 -0.486 0.000 0.904 220 D CB 1.246 41.938 40.800 -0.179 0.000 1.102 220 D HN 0.121 nan 8.370 nan 0.000 0.534 221 K N 2.450 122.337 120.400 -0.856 0.000 2.147 221 K HA -0.193 4.128 4.320 0.001 0.000 0.205 221 K C 0.813 177.096 176.600 -0.529 0.000 1.049 221 K CA 1.013 56.808 56.287 -0.820 0.000 0.936 221 K CB -0.277 31.623 32.500 -0.999 0.000 0.722 221 K HN 0.284 nan 8.250 nan 0.000 0.446 222 Y N 0.297 120.442 120.300 -0.259 0.000 2.163 222 Y HA -0.203 4.347 4.550 0.001 0.000 0.288 222 Y C 2.566 178.513 175.900 0.080 0.000 1.136 222 Y CA 1.226 59.296 58.100 -0.050 0.000 1.147 222 Y CB -1.033 37.391 38.460 -0.060 0.000 0.987 222 Y HN 0.084 nan 8.280 nan 0.000 0.509 223 Y N -0.384 119.946 120.300 0.050 0.000 2.181 223 Y HA -0.317 4.233 4.550 0.001 0.000 0.288 223 Y C 2.138 178.155 175.900 0.195 0.000 1.146 223 Y CA 1.108 59.257 58.100 0.081 0.000 1.164 223 Y CB -0.932 37.550 38.460 0.037 0.000 0.982 223 Y HN 0.085 nan 8.280 nan 0.000 0.515 224 Y N 0.688 121.012 120.300 0.041 0.000 2.097 224 Y HA -0.267 4.284 4.550 0.001 0.000 0.282 224 Y C 2.710 178.597 175.900 -0.023 0.000 1.152 224 Y CA 1.464 59.555 58.100 -0.016 0.000 1.136 224 Y CB -1.368 37.181 38.460 0.149 0.000 0.975 224 Y HN 0.338 nan 8.280 nan 0.000 0.498 225 E N 0.577 120.929 120.200 0.252 0.000 2.077 225 E HA -0.251 4.100 4.350 0.001 0.000 0.193 225 E C 2.333 178.976 176.600 0.073 0.000 0.989 225 E CA 1.500 58.007 56.400 0.178 0.000 0.800 225 E CB -0.112 29.761 29.700 0.289 0.000 0.746 225 E HN 0.410 nan 8.360 nan 0.000 0.452 226 K N 0.181 120.624 120.400 0.072 0.000 2.032 226 K HA -0.160 4.161 4.320 0.001 0.000 0.209 226 K C 2.089 178.640 176.600 -0.081 0.000 1.048 226 K CA 1.631 57.929 56.287 0.018 0.000 0.927 226 K CB -0.054 32.487 32.500 0.069 0.000 0.712 226 K HN 0.054 nan 8.250 nan 0.000 0.441 227 V N 1.541 121.338 119.914 -0.194 0.000 2.287 227 V HA -0.278 3.843 4.120 0.001 0.000 0.248 227 V C 2.324 178.318 176.094 -0.166 0.000 1.053 227 V CA 1.935 64.092 62.300 -0.238 0.000 1.027 227 V CB -0.355 31.243 31.823 -0.376 0.000 0.646 227 V HN 0.330 nan 8.190 nan 0.000 0.447 228 I N -0.510 119.973 120.570 -0.145 0.000 2.179 228 I HA -0.259 3.911 4.170 0.001 0.000 0.242 228 I C 2.561 178.537 176.117 -0.235 0.000 1.088 228 I CA 1.734 62.911 61.300 -0.204 0.000 1.357 228 I CB -0.374 37.526 38.000 -0.165 0.000 1.051 228 I HN 0.250 nan 8.210 nan 0.000 0.409 229 K N 0.354 120.667 120.400 -0.145 0.000 2.155 229 K HA -0.135 4.186 4.320 0.001 0.000 0.203 229 K C 1.883 178.426 176.600 -0.096 0.000 1.052 229 K CA 1.181 57.397 56.287 -0.118 0.000 0.948 229 K CB -0.056 32.411 32.500 -0.056 0.000 0.728 229 K HN 0.390 nan 8.250 nan 0.000 0.448 230 E N -0.371 119.779 120.200 -0.083 0.000 2.299 230 E HA -0.070 4.281 4.350 0.001 0.000 0.193 230 E C 1.567 178.124 176.600 -0.071 0.000 0.998 230 E CA 1.386 57.748 56.400 -0.063 0.000 0.851 230 E CB 0.399 30.070 29.700 -0.048 0.000 0.795 230 E HN 0.384 nan 8.360 nan 0.000 0.492 231 T N -4.693 109.805 114.554 -0.094 0.000 2.954 231 T HA 0.295 4.646 4.350 0.001 0.000 0.252 231 T C 1.561 176.214 174.700 -0.079 0.000 0.983 231 T CA 0.458 62.510 62.100 -0.079 0.000 0.941 231 T CB 0.983 69.802 68.868 -0.082 0.000 1.141 231 T HN 0.186 nan 8.240 nan 0.000 0.500 232 G N 1.605 110.324 108.800 -0.134 0.000 2.179 232 G HA2 -0.254 3.707 3.960 0.001 0.000 0.260 232 G HA3 -0.254 3.707 3.960 0.001 0.000 0.260 232 G C 0.326 175.225 174.900 -0.001 0.000 0.977 232 G CA 0.492 45.522 45.100 -0.117 0.000 0.641 232 G HN 1.530 nan 8.290 nan 0.000 0.533 233 V N -1.969 117.926 119.914 -0.032 0.000 3.489 233 V HA 0.845 4.965 4.120 0.001 0.000 0.297 233 V C 0.610 176.750 176.094 0.076 0.000 1.071 233 V CA 0.360 62.665 62.300 0.009 0.000 1.074 233 V CB 1.209 33.001 31.823 -0.052 0.000 1.188 233 V HN 0.377 nan 8.190 nan 0.000 0.458 234 T N 2.506 117.066 114.554 0.010 0.000 2.823 234 T HA 0.636 4.986 4.350 0.001 0.000 0.279 234 T C -0.404 174.200 174.700 -0.159 0.000 0.998 234 T CA -0.366 61.722 62.100 -0.019 0.000 0.994 234 T CB 1.093 69.927 68.868 -0.058 0.000 0.960 234 T HN 0.633 nan 8.240 nan 0.000 0.448 235 L N 2.186 123.255 121.223 -0.257 0.000 2.272 235 L HA 0.469 4.810 4.340 0.001 0.000 0.289 235 L C 0.202 176.673 176.870 -0.665 0.000 1.032 235 L CA -0.834 53.675 54.840 -0.552 0.000 0.810 235 L CB 1.069 42.629 42.059 -0.831 0.000 1.205 235 L HN 0.674 nan 8.230 nan 0.000 0.422 236 C N 5.144 124.091 119.300 -0.588 0.000 2.223 236 C HA 0.511 4.971 4.460 0.001 0.000 0.324 236 C C -0.029 174.637 174.990 -0.540 0.000 1.196 236 C CA -0.685 58.070 59.018 -0.439 0.000 1.628 236 C CB -1.177 26.410 27.740 -0.256 0.000 2.229 236 C HN 0.523 nan 8.230 nan 0.000 0.486 237 F N 6.093 125.930 119.950 -0.189 0.000 2.404 237 F HA 0.380 4.908 4.527 0.001 0.000 0.345 237 F C 1.020 176.693 175.800 -0.211 0.000 1.110 237 F CA -0.206 57.671 58.000 -0.205 0.000 1.130 237 F CB 0.875 39.776 39.000 -0.165 0.000 1.129 237 F HN 0.646 nan 8.300 nan 0.000 0.500 238 D N 0.298 120.678 120.400 -0.032 0.000 2.570 238 D HA 0.655 5.295 4.640 0.001 0.000 0.266 238 D C 0.894 177.153 176.300 -0.067 0.000 1.182 238 D CA -0.195 53.757 54.000 -0.081 0.000 1.088 238 D CB 1.299 42.042 40.800 -0.096 0.000 1.186 238 D HN 0.643 nan 8.370 nan 0.000 0.618 239 G N -1.422 107.316 108.800 -0.104 0.000 2.481 239 G HA2 -0.130 3.831 3.960 0.001 0.000 0.200 239 G HA3 -0.130 3.831 3.960 0.001 0.000 0.200 239 G C -2.455 172.339 174.900 -0.177 0.000 1.012 239 G CA -0.365 44.686 45.100 -0.081 0.000 0.676 239 G HN 0.531 nan 8.290 nan 0.000 0.488 240 P HA 0.395 nan 4.420 nan 0.000 0.264 240 P C 0.094 177.248 177.300 -0.243 0.000 1.193 240 P CA 1.468 64.390 63.100 -0.297 0.000 0.763 240 P CB 0.605 32.073 31.700 -0.386 0.000 0.810 241 D N 2.486 122.766 120.400 -0.199 0.000 2.705 241 D HA -0.173 4.468 4.640 0.001 0.000 0.240 241 D C -0.594 175.541 176.300 -0.274 0.000 1.137 241 D CA 0.686 54.486 54.000 -0.334 0.000 0.677 241 D CB -0.723 39.630 40.800 -0.745 0.000 1.049 241 D HN 0.248 nan 8.370 nan 0.000 0.427 242 R N 0.457 120.878 120.500 -0.132 0.000 2.738 242 R HA 0.245 4.586 4.340 0.001 0.000 0.280 242 R C 1.135 177.435 176.300 -0.001 0.000 1.456 242 R CA -0.384 55.672 56.100 -0.072 0.000 1.612 242 R CB 0.225 30.559 30.300 0.057 0.000 1.286 242 R HN 0.121 nan 8.270 nan 0.000 0.660 243 V N 1.249 121.136 119.914 -0.045 0.000 2.626 243 V HA -0.270 3.850 4.120 0.001 0.000 0.252 243 V C 2.367 178.396 176.094 -0.108 0.000 1.067 243 V CA 2.026 64.308 62.300 -0.030 0.000 1.081 243 V CB -0.311 31.504 31.823 -0.013 0.000 0.686 243 V HN 0.475 nan 8.190 nan 0.000 0.468 244 K N -0.774 119.506 120.400 -0.200 0.000 2.280 244 K HA -0.203 4.118 4.320 0.001 0.000 0.202 244 K C 1.825 178.111 176.600 -0.523 0.000 1.047 244 K CA 1.876 57.954 56.287 -0.348 0.000 0.942 244 K CB -0.372 31.878 32.500 -0.417 0.000 0.739 244 K HN 0.462 nan 8.250 nan 0.000 0.457 245 Y N -0.505 119.694 120.300 -0.169 0.000 2.265 245 Y HA 0.217 4.768 4.550 0.001 0.000 0.290 245 Y C 0.436 175.904 175.900 -0.720 0.000 1.137 245 Y CA 0.215 58.100 58.100 -0.359 0.000 1.147 245 Y CB 0.223 38.631 38.460 -0.087 0.000 1.104 245 Y HN -0.105 nan 8.280 nan 0.000 0.514 246 Y N -0.807 119.596 120.300 0.172 0.000 2.581 246 Y HA 0.375 4.926 4.550 0.001 0.000 0.337 246 Y C -2.531 173.416 175.900 0.078 0.000 1.108 246 Y CA -2.788 55.376 58.100 0.107 0.000 1.033 246 Y CB 1.638 40.166 38.460 0.114 0.000 1.318 246 Y HN -0.215 nan 8.280 nan 0.000 0.459 247 P HA 0.064 nan 4.420 nan 0.000 0.272 247 P C -0.318 177.086 177.300 0.173 0.000 1.230 247 P CA 0.044 63.238 63.100 0.157 0.000 0.788 247 P CB 1.325 33.102 31.700 0.128 0.000 0.949 248 D N 0.463 120.970 120.400 0.178 0.000 2.149 248 D HA -0.158 4.482 4.640 0.001 0.000 0.198 248 D C 2.046 178.493 176.300 0.244 0.000 0.990 248 D CA 2.038 56.197 54.000 0.265 0.000 0.839 248 D CB -0.649 40.352 40.800 0.336 0.000 0.948 248 D HN 0.447 nan 8.370 nan 0.000 0.460 249 S N 0.271 116.055 115.700 0.141 0.000 2.387 249 S HA -0.195 4.276 4.470 0.001 0.000 0.230 249 S C 1.956 176.593 174.600 0.062 0.000 1.035 249 S CA 0.744 58.990 58.200 0.076 0.000 1.014 249 S CB -0.590 62.639 63.200 0.050 0.000 0.836 249 S HN 0.212 nan 8.310 nan 0.000 0.466 250 L N 1.052 122.320 121.223 0.075 0.000 2.027 250 L HA 0.169 4.510 4.340 0.001 0.000 0.206 250 L C 2.299 179.169 176.870 0.000 0.000 1.074 250 L CA 1.484 56.336 54.840 0.021 0.000 0.745 250 L CB -1.024 41.044 42.059 0.014 0.000 0.898 250 L HN 0.388 nan 8.230 nan 0.000 0.433 251 L N 0.021 121.273 121.223 0.047 0.000 2.012 251 L HA -0.129 4.211 4.340 0.001 0.000 0.210 251 L C 2.504 179.398 176.870 0.040 0.000 1.073 251 L CA 2.186 57.032 54.840 0.010 0.000 0.748 251 L CB -1.161 40.922 42.059 0.040 0.000 0.891 251 L HN 0.289 nan 8.230 nan 0.000 0.431 252 A N -0.852 122.043 122.820 0.125 0.000 1.908 252 A HA -0.242 4.078 4.320 0.001 0.000 0.218 252 A C 2.183 179.740 177.584 -0.045 0.000 1.181 252 A CA 1.959 53.983 52.037 -0.020 0.000 0.627 252 A CB -0.652 18.246 19.000 -0.169 0.000 0.818 252 A HN 0.640 nan 8.150 nan 0.000 0.445 253 E N -0.323 119.860 120.200 -0.029 0.000 2.107 253 E HA -0.140 4.210 4.350 0.001 0.000 0.191 253 E C 1.738 178.329 176.600 -0.015 0.000 0.982 253 E CA 0.901 57.285 56.400 -0.026 0.000 0.809 253 E CB -0.160 29.520 29.700 -0.032 0.000 0.756 253 E HN 0.533 nan 8.360 nan 0.000 0.459 254 N N 0.977 119.653 118.700 -0.039 0.000 2.142 254 N HA -0.110 4.631 4.740 0.001 0.000 0.186 254 N C 1.911 177.460 175.510 0.066 0.000 1.023 254 N CA 0.866 53.907 53.050 -0.014 0.000 0.852 254 N CB -0.169 38.303 38.487 -0.025 0.000 0.998 254 N HN 0.166 nan 8.380 nan 0.000 0.424 255 I N 1.099 121.644 120.570 -0.041 0.000 2.163 255 I HA -0.296 3.874 4.170 0.001 0.000 0.243 255 I C 2.365 178.501 176.117 0.032 0.000 1.085 255 I CA 1.141 62.422 61.300 -0.032 0.000 1.347 255 I CB -0.206 37.744 38.000 -0.084 0.000 1.044 255 I HN 0.068 nan 8.210 nan 0.000 0.408 256 K N 1.026 121.435 120.400 0.014 0.000 2.074 256 K HA -0.292 4.029 4.320 0.001 0.000 0.209 256 K C 2.151 178.779 176.600 0.046 0.000 1.048 256 K CA 1.921 58.216 56.287 0.014 0.000 0.926 256 K CB -0.938 31.559 32.500 -0.004 0.000 0.713 256 K HN 0.400 nan 8.250 nan 0.000 0.444 257 Y N 0.688 120.964 120.300 -0.040 0.000 2.145 257 Y HA -0.148 4.402 4.550 0.001 0.000 0.286 257 Y C 1.693 177.589 175.900 -0.007 0.000 1.145 257 Y CA 2.062 60.137 58.100 -0.042 0.000 1.148 257 Y CB -0.194 38.207 38.460 -0.098 0.000 0.981 257 Y HN 0.050 nan 8.280 nan 0.000 0.507 258 L N -1.035 120.242 121.223 0.090 0.000 2.083 258 L HA -0.215 4.125 4.340 0.001 0.000 0.209 258 L C 2.363 179.210 176.870 -0.039 0.000 1.083 258 L CA 1.062 55.919 54.840 0.029 0.000 0.752 258 L CB -0.759 41.413 42.059 0.189 0.000 0.899 258 L HN 0.157 nan 8.230 nan 0.000 0.433 259 V N -0.216 119.691 119.914 -0.011 0.000 2.295 259 V HA -0.278 3.842 4.120 0.001 0.000 0.246 259 V C 2.072 178.131 176.094 -0.058 0.000 1.049 259 V CA 1.885 64.177 62.300 -0.013 0.000 1.024 259 V CB -0.506 31.317 31.823 0.001 0.000 0.648 259 V HN 0.422 nan 8.190 nan 0.000 0.447 260 D N -0.044 120.297 120.400 -0.097 0.000 2.182 260 D HA -0.123 4.517 4.640 0.001 0.000 0.201 260 D C 1.948 178.146 176.300 -0.169 0.000 0.986 260 D CA 0.893 54.820 54.000 -0.122 0.000 0.847 260 D CB -0.205 40.518 40.800 -0.129 0.000 0.942 260 D HN 0.297 nan 8.370 nan 0.000 0.467 261 K N -0.286 119.958 120.400 -0.260 0.000 2.505 261 K HA 0.173 4.494 4.320 0.001 0.000 0.192 261 K C 1.181 177.716 176.600 -0.107 0.000 1.025 261 K CA 0.431 56.580 56.287 -0.229 0.000 1.086 261 K CB 0.275 32.574 32.500 -0.336 0.000 0.840 261 K HN 0.193 nan 8.250 nan 0.000 0.514 262 G N 1.167 109.927 108.800 -0.066 0.000 2.132 262 G HA2 -0.228 3.732 3.960 0.001 0.000 0.234 262 G HA3 -0.228 3.732 3.960 0.001 0.000 0.234 262 G C 0.399 175.313 174.900 0.024 0.000 0.989 262 G CA 0.044 45.134 45.100 -0.017 0.000 0.676 262 G HN 0.338 nan 8.290 nan 0.000 0.522 263 L N 0.750 121.992 121.223 0.033 0.000 2.910 263 L HA 0.199 4.539 4.340 0.001 0.000 0.252 263 L C 2.500 179.450 176.870 0.134 0.000 1.195 263 L CA 0.553 55.456 54.840 0.105 0.000 1.003 263 L CB 0.140 42.243 42.059 0.073 0.000 1.328 263 L HN 0.546 nan 8.230 nan 0.000 0.540 264 Q N 0.268 120.116 119.800 0.080 0.000 2.297 264 Q HA -0.165 4.176 4.340 0.001 0.000 0.208 264 Q C 1.133 177.154 176.000 0.035 0.000 0.981 264 Q CA 1.041 56.882 55.803 0.062 0.000 0.876 264 Q CB -0.093 28.670 28.738 0.042 0.000 0.921 264 Q HN 0.293 nan 8.270 nan 0.000 0.446 265 K N 0.219 120.626 120.400 0.011 0.000 2.525 265 K HA 0.001 4.321 4.320 0.001 0.000 0.192 265 K C 0.464 176.865 176.600 -0.332 0.000 1.029 265 K CA 0.440 56.642 56.287 -0.141 0.000 1.029 265 K CB 0.253 32.637 32.500 -0.194 0.000 0.814 265 K HN 0.476 nan 8.250 nan 0.000 0.503 266 H N -0.378 118.689 119.070 -0.006 0.000 2.475 266 H HA 0.318 4.875 4.556 0.001 0.000 0.276 266 H C -0.242 175.062 175.328 -0.041 0.000 1.126 266 H CA -0.121 55.909 56.048 -0.030 0.000 1.023 266 H CB 0.489 30.233 29.762 -0.031 0.000 1.669 266 H HN -0.023 nan 8.280 nan 0.000 0.573 267 I N 1.783 122.372 120.570 0.033 0.000 2.466 267 I HA 0.158 4.328 4.170 0.001 0.000 0.289 267 I C 0.154 176.279 176.117 0.013 0.000 1.026 267 I CA -0.604 60.731 61.300 0.059 0.000 1.078 267 I CB 2.174 40.283 38.000 0.181 0.000 1.249 267 I HN 0.004 nan 8.210 nan 0.000 0.429 268 T N 4.061 118.595 114.554 -0.033 0.000 2.930 268 T HA 0.808 5.158 4.350 0.001 0.000 0.290 268 T C -0.629 174.085 174.700 0.023 0.000 1.052 268 T CA -0.838 61.248 62.100 -0.022 0.000 1.017 268 T CB 2.111 70.938 68.868 -0.068 0.000 1.137 268 T HN 0.357 nan 8.240 nan 0.000 0.511 269 L N 1.172 122.410 121.223 0.025 0.000 2.333 269 L HA 0.844 5.184 4.340 0.001 0.000 0.263 269 L C -0.331 176.528 176.870 -0.019 0.000 1.014 269 L CA -0.848 54.011 54.840 0.033 0.000 0.820 269 L CB 2.363 44.456 42.059 0.056 0.000 1.352 269 L HN 1.181 nan 8.230 nan 0.000 0.421 270 S N 0.287 115.956 115.700 -0.051 0.000 2.595 270 S HA 0.435 4.905 4.470 0.001 0.000 0.270 270 S C -0.540 174.002 174.600 -0.097 0.000 1.145 270 S CA -0.839 57.318 58.200 -0.072 0.000 0.825 270 S CB 1.432 64.593 63.200 -0.065 0.000 1.107 270 S HN 0.307 nan 8.310 nan 0.000 0.461 271 L N 1.137 122.306 121.223 -0.091 0.000 2.515 271 L HA 0.362 4.703 4.340 0.001 0.000 0.223 271 L C 0.865 177.715 176.870 -0.033 0.000 1.079 271 L CA 1.406 56.197 54.840 -0.081 0.000 0.857 271 L CB -1.608 40.417 42.059 -0.057 0.000 1.050 271 L HN 1.146 nan 8.230 nan 0.000 0.476 272 D N 1.626 122.032 120.400 0.009 0.000 2.704 272 D HA -0.225 4.415 4.640 0.001 0.000 0.232 272 D C 0.614 177.082 176.300 0.280 0.000 1.183 272 D CA 0.758 54.861 54.000 0.172 0.000 0.647 272 D CB -0.490 40.346 40.800 0.059 0.000 1.013 272 D HN 0.303 nan 8.370 nan 0.000 0.415 273 A N 0.936 123.885 122.820 0.216 0.000 2.981 273 A HA 0.539 4.860 4.320 0.001 0.000 0.280 273 A C 1.554 179.294 177.584 0.260 0.000 1.743 273 A CA 0.314 52.512 52.037 0.269 0.000 1.430 273 A CB -0.204 18.884 19.000 0.146 0.000 1.085 273 A HN 0.537 nan 8.150 nan 0.000 0.597 274 G N 0.929 109.882 108.800 0.254 0.000 3.502 274 G HA2 0.318 4.279 3.960 0.001 0.000 0.267 274 G HA3 0.318 4.279 3.960 0.001 0.000 0.267 274 G C 0.529 175.348 174.900 -0.135 0.000 1.090 274 G CA -0.356 44.715 45.100 -0.049 0.000 0.795 274 G HN 0.577 nan 8.290 nan 0.000 0.535 275 R N -0.753 119.523 120.500 -0.373 0.000 2.854 275 R HA 0.450 4.790 4.340 0.001 0.000 0.271 275 R C 0.578 176.541 176.300 -0.562 0.000 0.994 275 R CA -0.930 54.731 56.100 -0.732 0.000 0.945 275 R CB 1.931 31.430 30.300 -1.335 0.000 1.194 275 R HN 0.038 nan 8.270 nan 0.000 0.476 276 I N 1.458 121.717 120.570 -0.518 0.000 2.454 276 I HA -0.209 3.962 4.170 0.001 0.000 0.254 276 I C 1.068 177.067 176.117 -0.196 0.000 1.156 276 I CA 1.460 62.511 61.300 -0.415 0.000 1.433 276 I CB 0.231 38.045 38.000 -0.311 0.000 1.082 276 I HN 0.501 nan 8.210 nan 0.000 0.432 277 L N -0.285 120.801 121.223 -0.228 0.000 2.612 277 L HA -0.032 4.308 4.340 0.001 0.000 0.230 277 L C 0.801 177.773 176.870 0.171 0.000 1.140 277 L CA -0.117 54.700 54.840 -0.039 0.000 0.896 277 L CB -0.293 41.728 42.059 -0.064 0.000 1.065 277 L HN 0.253 nan 8.230 nan 0.000 0.447 278 Y N 0.194 120.463 120.300 -0.053 0.000 2.493 278 Y HA 0.282 4.833 4.550 0.001 0.000 0.275 278 Y C 0.699 176.631 175.900 0.054 0.000 1.183 278 Y CA -0.456 57.635 58.100 -0.016 0.000 1.258 278 Y CB -0.217 38.221 38.460 -0.037 0.000 1.108 278 Y HN 0.285 nan 8.280 nan 0.000 0.521 279 Q N -0.785 119.166 119.800 0.252 0.000 2.423 279 Q HA 0.339 4.680 4.340 0.001 0.000 0.278 279 Q C 0.795 176.940 176.000 0.242 0.000 1.097 279 Q CA -0.724 55.244 55.803 0.276 0.000 0.809 279 Q CB 2.830 31.806 28.738 0.397 0.000 1.391 279 Q HN 0.067 nan 8.270 nan 0.000 0.428 280 R N 1.147 121.780 120.500 0.223 0.000 2.062 280 R HA -0.067 4.274 4.340 0.001 0.000 0.229 280 R C 1.230 177.611 176.300 0.134 0.000 1.128 280 R CA 1.514 57.711 56.100 0.162 0.000 0.960 280 R CB 0.155 30.562 30.300 0.179 0.000 0.855 280 R HN 0.630 nan 8.270 nan 0.000 0.432 281 N N -0.336 118.445 118.700 0.136 0.000 2.142 281 N HA -0.180 4.561 4.740 0.001 0.000 0.186 281 N C 1.681 177.220 175.510 0.049 0.000 1.023 281 N CA 1.203 54.291 53.050 0.062 0.000 0.852 281 N CB -0.285 38.211 38.487 0.016 0.000 0.998 281 N HN 0.230 nan 8.380 nan 0.000 0.424 282 Y N 1.604 121.958 120.300 0.089 0.000 2.165 282 Y HA -0.129 4.421 4.550 0.001 0.000 0.286 282 Y C 2.682 178.604 175.900 0.037 0.000 1.155 282 Y CA 1.425 59.565 58.100 0.065 0.000 1.164 282 Y CB -0.943 37.561 38.460 0.074 0.000 0.978 282 Y HN 0.076 nan 8.280 nan 0.000 0.513 283 G N -0.452 108.468 108.800 0.199 0.000 2.440 283 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 283 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 283 G C 1.600 176.541 174.900 0.068 0.000 1.154 283 G CA 0.968 46.129 45.100 0.101 0.000 0.767 283 G HN 0.253 nan 8.290 nan 0.000 0.552 284 L N 1.696 122.958 121.223 0.064 0.000 2.083 284 L HA -0.048 4.293 4.340 0.001 0.000 0.209 284 L C 3.275 180.167 176.870 0.038 0.000 1.083 284 L CA 2.226 57.089 54.840 0.038 0.000 0.752 284 L CB -1.249 40.829 42.059 0.031 0.000 0.899 284 L HN 0.485 nan 8.230 nan 0.000 0.433 285 T N -3.907 110.680 114.554 0.055 0.000 2.962 285 T HA -0.125 4.225 4.350 0.001 0.000 0.270 285 T C 1.435 176.167 174.700 0.053 0.000 1.088 285 T CA 0.727 62.859 62.100 0.053 0.000 1.127 285 T CB -0.137 68.775 68.868 0.074 0.000 0.883 285 T HN 0.079 nan 8.240 nan 0.000 0.493 286 K N 1.049 121.482 120.400 0.055 0.000 2.410 286 K HA 0.376 4.697 4.320 0.001 0.000 0.200 286 K C 1.406 178.018 176.600 0.019 0.000 1.023 286 K CA 0.301 56.608 56.287 0.035 0.000 1.149 286 K CB -0.115 32.402 32.500 0.029 0.000 0.859 286 K HN 0.545 nan 8.250 nan 0.000 0.514 287 G N 1.888 110.699 108.800 0.018 0.000 2.176 287 G HA2 -0.314 3.647 3.960 0.001 0.000 0.252 287 G HA3 -0.314 3.647 3.960 0.001 0.000 0.252 287 G C -0.340 174.561 174.900 0.002 0.000 1.024 287 G CA 0.350 45.455 45.100 0.009 0.000 0.755 287 G HN 0.349 nan 8.290 nan 0.000 0.507 288 K N -0.594 119.807 120.400 0.002 0.000 2.375 288 K HA 0.527 4.847 4.320 0.001 0.000 0.249 288 K C -0.126 176.458 176.600 -0.026 0.000 0.942 288 K CA -0.807 55.472 56.287 -0.013 0.000 0.806 288 K CB 1.961 34.453 32.500 -0.015 0.000 1.227 288 K HN 0.171 nan 8.250 nan 0.000 0.430 289 Q N 2.163 121.931 119.800 -0.054 0.000 2.294 289 Q HA 0.214 4.555 4.340 0.001 0.000 0.257 289 Q C -1.005 174.893 176.000 -0.169 0.000 0.955 289 Q CA -0.072 55.671 55.803 -0.099 0.000 0.936 289 Q CB 0.794 29.465 28.738 -0.112 0.000 1.188 289 Q HN 0.760 nan 8.270 nan 0.000 0.420 290 T N 0.062 114.503 114.554 -0.187 0.000 2.864 290 T HA 0.568 4.919 4.350 0.001 0.000 0.299 290 T C -0.683 173.852 174.700 -0.274 0.000 1.166 290 T CA -0.721 61.245 62.100 -0.223 0.000 1.007 290 T CB 0.626 69.477 68.868 -0.028 0.000 1.219 290 T HN 0.279 nan 8.240 nan 0.000 0.506 291 F N 0.244 120.218 119.950 0.041 0.000 2.377 291 F HA 0.795 5.322 4.527 0.001 0.000 0.328 291 F C 1.210 177.046 175.800 0.060 0.000 1.094 291 F CA 0.206 58.236 58.000 0.051 0.000 1.093 291 F CB 1.485 40.426 39.000 -0.097 0.000 1.214 291 F HN 1.094 nan 8.300 nan 0.000 0.518 292 G N 0.531 109.545 108.800 0.356 0.000 3.265 292 G HA2 0.333 4.294 3.960 0.001 0.000 0.171 292 G HA3 0.333 4.294 3.960 0.001 0.000 0.171 292 G C 0.011 175.081 174.900 0.284 0.000 1.110 292 G CA -0.497 44.762 45.100 0.265 0.000 0.855 292 G HN 0.382 nan 8.290 nan 0.000 0.658 293 L N 1.440 122.836 121.223 0.288 0.000 2.141 293 L HA 0.175 4.516 4.340 0.001 0.000 0.209 293 L C 3.275 180.424 176.870 0.464 0.000 1.094 293 L CA 2.014 57.045 54.840 0.319 0.000 0.763 293 L CB -1.083 41.158 42.059 0.303 0.000 0.908 293 L HN 0.546 nan 8.230 nan 0.000 0.437 294 A N -1.543 121.548 122.820 0.451 0.000 2.024 294 A HA -0.299 4.021 4.320 0.001 0.000 0.220 294 A C 2.295 180.132 177.584 0.422 0.000 1.164 294 A CA 1.464 53.779 52.037 0.462 0.000 0.643 294 A CB -1.007 18.200 19.000 0.344 0.000 0.806 294 A HN 0.500 nan 8.150 nan 0.000 0.451 295 Y N -0.104 120.323 120.300 0.212 0.000 2.274 295 Y HA -0.171 4.380 4.550 0.001 0.000 0.290 295 Y C 1.938 177.866 175.900 0.046 0.000 1.145 295 Y CA 1.582 59.713 58.100 0.052 0.000 1.203 295 Y CB -0.217 38.219 38.460 -0.040 0.000 0.984 295 Y HN 0.282 nan 8.280 nan 0.000 0.533 296 L N -0.482 120.870 121.223 0.215 0.000 2.021 296 L HA -0.270 4.070 4.340 0.001 0.000 0.215 296 L C 1.759 178.522 176.870 -0.180 0.000 1.074 296 L CA 2.102 56.928 54.840 -0.024 0.000 0.760 296 L CB -0.929 40.995 42.059 -0.225 0.000 0.889 296 L HN 0.230 nan 8.230 nan 0.000 0.433 297 F N -0.799 119.206 119.950 0.092 0.000 2.317 297 F HA -0.009 4.519 4.527 0.001 0.000 0.293 297 F C 2.202 177.985 175.800 -0.029 0.000 1.085 297 F CA 0.826 58.847 58.000 0.036 0.000 1.390 297 F CB -0.544 38.480 39.000 0.041 0.000 1.077 297 F HN 0.089 nan 8.300 nan 0.000 0.517 298 D N -0.522 119.950 120.400 0.120 0.000 2.194 298 D HA -0.002 4.639 4.640 0.001 0.000 0.204 298 D C 2.186 178.386 176.300 -0.166 0.000 0.964 298 D CA 0.849 54.850 54.000 0.001 0.000 0.846 298 D CB 0.109 40.918 40.800 0.014 0.000 0.962 298 D HN 0.149 nan 8.370 nan 0.000 0.490 299 R N -1.223 119.059 120.500 -0.362 0.000 2.493 299 R HA 0.147 4.487 4.340 0.001 0.000 0.177 299 R C 1.879 177.960 176.300 -0.366 0.000 0.861 299 R CA -0.136 55.640 56.100 -0.540 0.000 1.083 299 R CB -0.830 28.716 30.300 -1.256 0.000 1.328 299 R HN 0.122 nan 8.270 nan 0.000 0.615 300 F N 2.182 121.860 119.950 -0.454 0.000 2.163 300 F HA 0.066 4.593 4.527 0.001 0.000 0.297 300 F C 2.057 177.765 175.800 -0.153 0.000 1.094 300 F CA 1.201 59.064 58.000 -0.228 0.000 1.290 300 F CB -0.164 38.776 39.000 -0.101 0.000 1.017 300 F HN -0.150 nan 8.300 nan 0.000 0.483 301 L N 0.168 121.301 121.223 -0.151 0.000 2.093 301 L HA -0.120 4.220 4.340 0.001 0.000 0.208 301 L C -0.578 176.171 176.870 -0.201 0.000 1.085 301 L CA 1.060 55.790 54.840 -0.183 0.000 0.755 301 L CB -1.984 40.033 42.059 -0.070 0.000 0.904 301 L HN 0.091 nan 8.230 nan 0.000 0.435 302 P HA -0.191 nan 4.420 nan 0.000 0.218 302 P C 1.743 178.926 177.300 -0.195 0.000 1.149 302 P CA 1.044 64.058 63.100 -0.143 0.000 0.817 302 P CB 0.083 31.716 31.700 -0.113 0.000 0.785 303 L N -1.265 119.789 121.223 -0.283 0.000 2.083 303 L HA -0.124 4.217 4.340 0.001 0.000 0.209 303 L C 1.981 178.650 176.870 -0.336 0.000 1.083 303 L CA 1.748 56.413 54.840 -0.293 0.000 0.752 303 L CB -1.403 40.456 42.059 -0.334 0.000 0.899 303 L HN -0.138 nan 8.230 nan 0.000 0.433 304 L N -0.214 120.725 121.223 -0.474 0.000 2.042 304 L HA -0.233 4.107 4.340 0.001 0.000 0.210 304 L C 2.527 179.279 176.870 -0.197 0.000 1.076 304 L CA 1.852 56.470 54.840 -0.370 0.000 0.749 304 L CB -0.863 40.962 42.059 -0.391 0.000 0.893 304 L HN 0.284 nan 8.230 nan 0.000 0.432 305 K N -1.228 119.076 120.400 -0.159 0.000 2.097 305 K HA -0.209 4.112 4.320 0.001 0.000 0.205 305 K C 2.072 178.619 176.600 -0.088 0.000 1.050 305 K CA 1.298 57.527 56.287 -0.096 0.000 0.938 305 K CB -0.191 32.266 32.500 -0.072 0.000 0.718 305 K HN 0.366 nan 8.250 nan 0.000 0.442 306 Q N 0.961 120.698 119.800 -0.105 0.000 2.124 306 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 306 Q C 1.753 177.710 176.000 -0.073 0.000 0.977 306 Q CA 1.657 57.410 55.803 -0.082 0.000 0.850 306 Q CB 0.150 28.836 28.738 -0.087 0.000 0.901 306 Q HN 0.317 nan 8.270 nan 0.000 0.429 307 V N -3.747 116.113 119.914 -0.090 0.000 3.623 307 V HA 0.383 4.504 4.120 0.001 0.000 0.271 307 V C 0.941 177.003 176.094 -0.053 0.000 1.248 307 V CA 0.834 63.093 62.300 -0.068 0.000 1.156 307 V CB 0.095 31.872 31.823 -0.078 0.000 0.870 307 V HN 0.425 nan 8.190 nan 0.000 0.453 308 G N -0.365 108.402 108.800 -0.056 0.000 2.141 308 G HA2 -0.145 3.816 3.960 0.001 0.000 0.164 308 G HA3 -0.145 3.816 3.960 0.001 0.000 0.164 308 G C -0.170 174.707 174.900 -0.038 0.000 1.009 308 G CA -0.180 44.896 45.100 -0.040 0.000 0.677 308 G HN 0.706 nan 8.290 nan 0.000 0.508 309 V N 2.331 122.213 119.914 -0.052 0.000 2.432 309 V HA 0.602 4.723 4.120 0.001 0.000 0.275 309 V C 1.286 177.363 176.094 -0.028 0.000 1.043 309 V CA 0.102 62.379 62.300 -0.039 0.000 0.925 309 V CB 1.328 33.119 31.823 -0.053 0.000 0.985 309 V HN 0.935 nan 8.190 nan 0.000 0.466 310 S N 4.586 120.280 115.700 -0.011 0.000 2.600 310 S HA 0.223 4.694 4.470 0.001 0.000 0.265 310 S C 0.928 175.536 174.600 0.014 0.000 1.325 310 S CA -0.386 57.813 58.200 -0.002 0.000 1.002 310 S CB 0.700 63.902 63.200 0.003 0.000 0.921 310 S HN 0.671 nan 8.310 nan 0.000 0.554 311 K N 0.672 121.082 120.400 0.017 0.000 2.147 311 K HA -0.107 4.214 4.320 0.001 0.000 0.205 311 K C 1.935 178.584 176.600 0.082 0.000 1.049 311 K CA 1.636 57.948 56.287 0.042 0.000 0.936 311 K CB -0.192 32.322 32.500 0.024 0.000 0.722 311 K HN 0.651 nan 8.250 nan 0.000 0.446 312 E N 0.579 120.814 120.200 0.057 0.000 2.072 312 E HA -0.131 4.220 4.350 0.001 0.000 0.191 312 E C 1.871 178.546 176.600 0.125 0.000 0.985 312 E CA 1.231 57.683 56.400 0.087 0.000 0.801 312 E CB -0.149 29.573 29.700 0.037 0.000 0.750 312 E HN 0.311 nan 8.360 nan 0.000 0.452 313 A N 0.568 123.435 122.820 0.077 0.000 1.902 313 A HA -0.149 4.172 4.320 0.001 0.000 0.217 313 A C 2.227 179.858 177.584 0.078 0.000 1.181 313 A CA 1.114 53.190 52.037 0.066 0.000 0.623 313 A CB -0.615 18.407 19.000 0.037 0.000 0.818 313 A HN 0.194 nan 8.150 nan 0.000 0.443 314 I N -1.946 118.674 120.570 0.083 0.000 2.286 314 I HA -0.223 3.947 4.170 0.001 0.000 0.248 314 I C 2.291 178.476 176.117 0.114 0.000 1.115 314 I CA 1.360 62.709 61.300 0.081 0.000 1.392 314 I CB -0.267 37.774 38.000 0.069 0.000 1.065 314 I HN 0.435 nan 8.210 nan 0.000 0.418 315 F N 1.864 121.827 119.950 0.022 0.000 2.171 315 F HA -0.278 4.250 4.527 0.001 0.000 0.300 315 F C 2.138 177.952 175.800 0.024 0.000 1.090 315 F CA 1.765 59.782 58.000 0.027 0.000 1.293 315 F CB -0.279 38.733 39.000 0.020 0.000 1.013 315 F HN 0.095 nan 8.300 nan 0.000 0.486 316 D N 0.479 120.921 120.400 0.070 0.000 2.097 316 D HA -0.175 4.466 4.640 0.001 0.000 0.195 316 D C 2.485 178.737 176.300 -0.079 0.000 0.989 316 D CA 1.769 55.755 54.000 -0.024 0.000 0.827 316 D CB -0.433 40.386 40.800 0.031 0.000 0.966 316 D HN 0.334 nan 8.370 nan 0.000 0.456 317 I N 0.455 121.011 120.570 -0.024 0.000 2.208 317 I HA -0.244 3.926 4.170 0.001 0.000 0.245 317 I C 2.254 178.346 176.117 -0.043 0.000 1.097 317 I CA 0.878 62.170 61.300 -0.012 0.000 1.363 317 I CB -0.051 37.972 38.000 0.039 0.000 1.051 317 I HN -0.013 nan 8.210 nan 0.000 0.413 318 L N -1.058 120.122 121.223 -0.071 0.000 2.307 318 L HA -0.003 4.338 4.340 0.001 0.000 0.211 318 L C 1.868 178.657 176.870 -0.134 0.000 1.099 318 L CA 0.299 55.103 54.840 -0.060 0.000 0.816 318 L CB 0.083 42.136 42.059 -0.010 0.000 0.952 318 L HN 0.059 nan 8.230 nan 0.000 0.455 319 V N -1.732 117.994 119.914 -0.312 0.000 3.134 319 V HA 0.081 4.201 4.120 0.001 0.000 0.222 319 V C 1.708 177.613 176.094 -0.316 0.000 1.247 319 V CA 0.313 62.362 62.300 -0.418 0.000 1.281 319 V CB -0.267 30.998 31.823 -0.929 0.000 1.169 319 V HN 0.191 nan 8.190 nan 0.000 0.512 320 N N 1.383 119.871 118.700 -0.354 0.000 2.188 320 N HA -0.103 4.638 4.740 0.001 0.000 0.184 320 N C 1.526 176.966 175.510 -0.117 0.000 1.018 320 N CA 1.762 54.712 53.050 -0.166 0.000 0.858 320 N CB -0.449 37.991 38.487 -0.079 0.000 0.989 320 N HN 0.596 nan 8.380 nan 0.000 0.426 321 N N 0.484 119.111 118.700 -0.122 0.000 2.135 321 N HA -0.049 4.691 4.740 0.001 0.000 0.186 321 N C -1.121 174.332 175.510 -0.094 0.000 1.027 321 N CA 0.716 53.699 53.050 -0.112 0.000 0.849 321 N CB -0.574 37.847 38.487 -0.109 0.000 1.002 321 N HN 0.213 nan 8.380 nan 0.000 0.425 322 P HA -0.193 nan 4.420 nan 0.000 0.216 322 P C 1.067 178.341 177.300 -0.044 0.000 1.150 322 P CA 1.244 64.311 63.100 -0.054 0.000 0.837 322 P CB 0.069 31.749 31.700 -0.034 0.000 0.786 323 K N -0.064 120.305 120.400 -0.052 0.000 2.148 323 K HA -0.163 4.158 4.320 0.001 0.000 0.204 323 K C 2.292 178.870 176.600 -0.036 0.000 1.050 323 K CA 1.065 57.333 56.287 -0.032 0.000 0.942 323 K CB -0.117 32.361 32.500 -0.036 0.000 0.724 323 K HN -0.100 nan 8.250 nan 0.000 0.446 324 R N 0.554 121.021 120.500 -0.055 0.000 2.055 324 R HA -0.072 4.269 4.340 0.001 0.000 0.226 324 R C 2.184 178.445 176.300 -0.066 0.000 1.135 324 R CA 1.520 57.584 56.100 -0.060 0.000 0.959 324 R CB -0.134 30.119 30.300 -0.079 0.000 0.854 324 R HN 0.218 nan 8.270 nan 0.000 0.431 325 V N -1.039 118.831 119.914 -0.073 0.000 2.871 325 V HA 0.025 4.146 4.120 0.001 0.000 0.256 325 V C 1.737 177.788 176.094 -0.072 0.000 1.082 325 V CA 1.149 63.403 62.300 -0.076 0.000 1.105 325 V CB -0.268 31.506 31.823 -0.082 0.000 0.713 325 V HN 0.218 nan 8.190 nan 0.000 0.473 326 L N 0.993 122.188 121.223 -0.047 0.000 2.592 326 L HA 0.511 4.851 4.340 0.001 0.000 0.227 326 L C 1.542 178.418 176.870 0.010 0.000 1.127 326 L CA 0.316 55.145 54.840 -0.018 0.000 0.884 326 L CB -0.360 41.708 42.059 0.016 0.000 1.065 326 L HN 0.340 nan 8.230 nan 0.000 0.457 327 A N 0.168 122.970 122.820 -0.030 0.000 2.477 327 A HA 0.249 4.569 4.320 0.001 0.000 0.246 327 A C -0.344 177.186 177.584 -0.090 0.000 1.078 327 A CA -0.285 51.721 52.037 -0.052 0.000 0.770 327 A CB -0.190 18.767 19.000 -0.070 0.000 1.011 327 A HN 0.055 nan 8.150 nan 0.000 0.494 328 F N 1.846 121.491 119.950 -0.508 0.000 2.578 328 F HA 0.094 4.621 4.527 0.001 0.000 0.376 328 F C 0.906 176.509 175.800 -0.328 0.000 1.085 328 F CA 0.518 58.218 58.000 -0.501 0.000 1.260 328 F CB 0.328 38.761 39.000 -0.944 0.000 1.095 328 F HN 0.565 nan 8.300 nan 0.000 0.573 329 D N 2.289 122.609 120.400 -0.134 0.000 2.358 329 D HA 0.088 4.729 4.640 0.001 0.000 0.244 329 D C 0.097 176.415 176.300 0.031 0.000 1.163 329 D CA -0.265 53.703 54.000 -0.053 0.000 0.945 329 D CB 0.530 41.294 40.800 -0.060 0.000 1.152 329 D HN 0.321 nan 8.370 nan 0.000 0.451 330 E N 0.708 120.939 120.200 0.051 0.000 2.415 330 E HA 0.009 4.359 4.350 0.001 0.000 0.262 330 E C -0.029 176.623 176.600 0.086 0.000 1.038 330 E CA 0.132 56.587 56.400 0.092 0.000 0.921 330 E CB 0.411 30.155 29.700 0.072 0.000 0.950 330 E HN 0.202 nan 8.360 nan 0.000 0.438 331 K N 2.669 123.138 120.400 0.115 0.000 2.524 331 K HA 0.030 4.350 4.320 0.001 0.000 0.279 331 K C 0.510 177.155 176.600 0.075 0.000 0.993 331 K CA 0.652 56.999 56.287 0.100 0.000 1.030 331 K CB 0.521 33.087 32.500 0.111 0.000 0.891 331 K HN 0.246 nan 8.250 nan 0.000 0.488 332 R N 1.411 121.954 120.500 0.072 0.000 2.912 332 R HA 0.299 4.639 4.340 0.001 0.000 0.262 332 R C -0.503 175.848 176.300 0.085 0.000 1.057 332 R CA -1.130 55.012 56.100 0.070 0.000 0.981 332 R CB 1.275 31.616 30.300 0.067 0.000 1.201 332 R HN 0.569 nan 8.270 nan 0.000 0.484 333 N N 1.049 119.795 118.700 0.078 0.000 2.524 333 N HA 0.130 4.870 4.740 0.001 0.000 0.283 333 N C -0.992 174.599 175.510 0.134 0.000 1.142 333 N CA -0.031 53.073 53.050 0.091 0.000 0.984 333 N CB 0.742 39.259 38.487 0.050 0.000 1.155 333 N HN 0.301 nan 8.380 nan 0.000 0.467 334 F N 1.416 121.377 119.950 0.018 0.000 2.411 334 F HA 0.202 4.730 4.527 0.001 0.000 0.350 334 F C -0.095 175.719 175.800 0.023 0.000 1.114 334 F CA -0.952 57.060 58.000 0.019 0.000 1.135 334 F CB 0.622 39.627 39.000 0.009 0.000 1.120 334 F HN 0.263 nan 8.300 nan 0.000 0.495 335 D N 8.915 128.889 120.400 -0.710 0.000 2.441 335 D HA 0.335 4.976 4.640 0.001 0.000 0.231 335 D C -1.894 173.864 176.300 -0.904 0.000 1.073 335 D CA -2.571 51.056 54.000 -0.622 0.000 0.850 335 D CB 1.865 42.498 40.800 -0.278 0.000 1.062 335 D HN 0.276 nan 8.370 nan 0.000 0.524 336 P HA -0.073 nan 4.420 nan 0.000 0.225 336 P C 1.451 178.627 177.300 -0.207 0.000 1.148 336 P CA 0.524 63.328 63.100 -0.492 0.000 0.779 336 P CB 0.475 32.094 31.700 -0.136 0.000 0.780 337 L N -0.726 120.381 121.223 -0.195 0.000 2.478 337 L HA 0.021 4.361 4.340 0.001 0.000 0.223 337 L C 2.042 178.857 176.870 -0.091 0.000 1.140 337 L CA 0.807 55.584 54.840 -0.105 0.000 0.842 337 L CB -0.532 41.477 42.059 -0.083 0.000 0.953 337 L HN -0.092 nan 8.230 nan 0.000 0.452 338 K N 0.082 120.409 120.400 -0.122 0.000 2.374 338 K HA 0.183 4.504 4.320 0.001 0.000 0.196 338 K C 0.371 176.954 176.600 -0.028 0.000 1.023 338 K CA 0.008 56.253 56.287 -0.069 0.000 1.103 338 K CB 0.500 32.959 32.500 -0.067 0.000 0.848 338 K HN 0.064 nan 8.250 nan 0.000 0.528 339 V N 3.502 123.409 119.914 -0.011 0.000 2.673 339 V HA -0.077 4.043 4.120 0.001 0.000 0.303 339 V C 1.016 177.085 176.094 -0.041 0.000 1.046 339 V CA -0.130 62.185 62.300 0.025 0.000 1.126 339 V CB 0.690 32.574 31.823 0.101 0.000 0.934 339 V HN 0.361 nan 8.190 nan 0.000 0.487 340 S N 4.494 120.151 115.700 -0.073 0.000 2.566 340 S HA 0.099 4.570 4.470 0.001 0.000 0.280 340 S C 0.944 175.494 174.600 -0.083 0.000 1.343 340 S CA -0.248 57.909 58.200 -0.071 0.000 1.036 340 S CB 0.452 63.610 63.200 -0.070 0.000 0.866 340 S HN 0.689 nan 8.310 nan 0.000 0.526 341 K N 1.265 121.630 120.400 -0.058 0.000 2.063 341 K HA -0.199 4.122 4.320 0.001 0.000 0.208 341 K C 2.244 178.805 176.600 -0.065 0.000 1.048 341 K CA 1.838 58.093 56.287 -0.053 0.000 0.928 341 K CB -0.251 32.226 32.500 -0.037 0.000 0.713 341 K HN 0.898 nan 8.250 nan 0.000 0.442 342 E N 0.823 120.986 120.200 -0.061 0.000 2.085 342 E HA -0.191 4.160 4.350 0.001 0.000 0.194 342 E C 1.850 178.384 176.600 -0.110 0.000 0.994 342 E CA 1.202 57.569 56.400 -0.056 0.000 0.801 342 E CB 0.138 29.826 29.700 -0.020 0.000 0.743 342 E HN 0.046 nan 8.360 nan 0.000 0.453 343 V N 1.187 120.994 119.914 -0.178 0.000 2.307 343 V HA -0.243 3.877 4.120 0.001 0.000 0.245 343 V C 2.464 178.408 176.094 -0.250 0.000 1.045 343 V CA 1.473 63.572 62.300 -0.334 0.000 1.024 343 V CB -0.413 31.060 31.823 -0.584 0.000 0.651 343 V HN 0.338 nan 8.190 nan 0.000 0.449 344 L N -0.111 121.015 121.223 -0.162 0.000 2.042 344 L HA -0.207 4.133 4.340 0.001 0.000 0.210 344 L C 2.657 179.482 176.870 -0.075 0.000 1.076 344 L CA 1.848 56.636 54.840 -0.088 0.000 0.749 344 L CB -0.593 41.434 42.059 -0.054 0.000 0.893 344 L HN 0.362 nan 8.230 nan 0.000 0.432 345 E N 0.581 120.736 120.200 -0.076 0.000 2.110 345 E HA -0.236 4.115 4.350 0.001 0.000 0.193 345 E C 1.958 178.516 176.600 -0.069 0.000 0.988 345 E CA 1.155 57.519 56.400 -0.059 0.000 0.804 345 E CB -0.240 29.431 29.700 -0.048 0.000 0.745 345 E HN 0.259 nan 8.360 nan 0.000 0.458 346 L N 0.663 121.823 121.223 -0.105 0.000 2.093 346 L HA -0.036 4.305 4.340 0.001 0.000 0.208 346 L C 1.870 178.678 176.870 -0.104 0.000 1.085 346 L CA 1.769 56.538 54.840 -0.117 0.000 0.755 346 L CB -0.319 41.619 42.059 -0.200 0.000 0.904 346 L HN -0.007 nan 8.230 nan 0.000 0.435 347 K N -0.389 119.951 120.400 -0.101 0.000 2.057 347 K HA -0.237 4.083 4.320 0.001 0.000 0.207 347 K C 2.168 178.744 176.600 -0.039 0.000 1.049 347 K CA 1.727 57.981 56.287 -0.055 0.000 0.931 347 K CB -0.150 32.340 32.500 -0.017 0.000 0.714 347 K HN 0.299 nan 8.250 nan 0.000 0.440 348 K N 1.611 121.988 120.400 -0.038 0.000 2.026 348 K HA -0.195 4.125 4.320 0.001 0.000 0.208 348 K C 1.752 178.335 176.600 -0.028 0.000 1.048 348 K CA 1.715 57.985 56.287 -0.027 0.000 0.929 348 K CB 0.064 32.549 32.500 -0.025 0.000 0.713 348 K HN 0.097 nan 8.250 nan 0.000 0.439 349 E N 0.314 120.494 120.200 -0.034 0.000 2.160 349 E HA -0.154 4.197 4.350 0.001 0.000 0.195 349 E C 1.404 177.987 176.600 -0.030 0.000 0.991 349 E CA 1.049 57.431 56.400 -0.030 0.000 0.810 349 E CB 0.028 29.709 29.700 -0.031 0.000 0.742 349 E HN 0.343 nan 8.360 nan 0.000 0.466 350 L N 0.570 121.770 121.223 -0.037 0.000 2.653 350 L HA 0.130 4.471 4.340 0.001 0.000 0.232 350 L C -0.237 176.613 176.870 -0.033 0.000 1.169 350 L CA -0.289 54.529 54.840 -0.037 0.000 0.951 350 L CB -0.317 41.715 42.059 -0.046 0.000 1.181 350 L HN 0.082 nan 8.230 nan 0.000 0.460 351 N N -0.014 118.670 118.700 -0.027 0.000 2.727 351 N HA -0.221 4.520 4.740 0.001 0.000 0.249 351 N C 0.596 176.090 175.510 -0.026 0.000 1.048 351 N CA 0.561 53.598 53.050 -0.023 0.000 0.714 351 N CB -1.282 37.193 38.487 -0.020 0.000 0.959 351 N HN 0.329 nan 8.380 nan 0.000 0.544 352 L N -1.528 119.679 121.223 -0.027 0.000 2.554 352 L HA 0.130 4.471 4.340 0.001 0.000 0.225 352 L C 1.009 177.870 176.870 -0.015 0.000 1.104 352 L CA 0.075 54.898 54.840 -0.028 0.000 0.866 352 L CB -0.060 41.983 42.059 -0.027 0.000 1.047 352 L HN 0.387 nan 8.230 nan 0.000 0.468 353 N N 0.000 118.695 118.700 -0.008 0.000 1.763 353 N HA 0.000 4.741 4.740 0.001 0.000 0.220 353 N CA 0.000 53.051 53.050 0.001 0.000 0.885 353 N CB 0.000 38.492 38.487 0.008 0.000 1.341 353 N HN 0.000 nan 8.380 nan 0.000 0.667