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 3how_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.001 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 E N 0.399 120.600 120.200 0.001 0.000 2.101 4 E HA 0.252 4.602 4.350 0.000 0.000 0.194 4 E C 1.284 177.887 176.600 0.006 0.000 0.950 4 E CA 0.404 56.806 56.400 0.003 0.000 0.917 4 E CB 0.189 29.891 29.700 0.003 0.000 0.963 4 E HN 0.266 nan 8.360 nan 0.000 0.476 5 G N 2.156 110.960 108.800 0.007 0.000 3.287 5 G HA2 0.090 4.050 3.960 0.000 0.000 0.172 5 G HA3 0.090 4.050 3.960 0.000 0.000 0.172 5 G C -2.113 172.796 174.900 0.015 0.000 1.922 5 G CA -0.343 44.764 45.100 0.011 0.000 0.952 5 G HN 0.082 nan 8.290 nan 0.000 0.520 6 P HA 0.240 nan 4.420 nan 0.000 0.269 6 P C -0.904 176.408 177.300 0.020 0.000 1.252 6 P CA 0.247 63.365 63.100 0.031 0.000 0.780 6 P CB 1.336 33.062 31.700 0.043 0.000 0.829 7 Q N 1.667 121.478 119.800 0.019 0.000 2.180 7 Q HA 0.543 4.883 4.340 0.000 0.000 0.241 7 Q C -0.044 175.963 176.000 0.012 0.000 0.970 7 Q CA -0.692 55.116 55.803 0.009 0.000 0.919 7 Q CB 1.372 30.115 28.738 0.009 0.000 1.222 7 Q HN 0.260 nan 8.270 nan 0.000 0.482 8 V N 0.380 120.290 119.914 -0.006 0.000 3.074 8 V HA 0.604 4.724 4.120 0.000 0.000 0.314 8 V C -1.014 175.089 176.094 0.015 0.000 1.117 8 V CA -0.971 61.324 62.300 -0.008 0.000 1.014 8 V CB 2.242 34.000 31.823 -0.109 0.000 1.057 8 V HN 0.668 nan 8.190 nan 0.000 0.438 9 K N 1.936 122.368 120.400 0.052 0.000 3.098 9 K HA 0.437 4.757 4.320 0.000 0.000 0.204 9 K C -1.028 175.639 176.600 0.113 0.000 1.210 9 K CA -0.355 55.975 56.287 0.073 0.000 0.899 9 K CB 0.948 33.501 32.500 0.089 0.000 1.176 9 K HN 0.554 nan 8.250 nan 0.000 0.585 10 I N 2.550 123.176 120.570 0.093 0.000 3.085 10 I HA -0.220 3.950 4.170 0.000 0.000 0.302 10 I C 1.169 177.371 176.117 0.142 0.000 1.234 10 I CA 0.678 62.064 61.300 0.144 0.000 1.396 10 I CB -0.276 37.774 38.000 0.083 0.000 1.385 10 I HN 0.323 nan 8.210 nan 0.000 0.533 11 R N 4.882 125.477 120.500 0.158 0.000 2.900 11 R HA 0.214 4.554 4.340 0.000 0.000 0.198 11 R C 0.325 176.695 176.300 0.116 0.000 1.053 11 R CA -0.793 55.386 56.100 0.133 0.000 1.132 11 R CB 0.130 30.479 30.300 0.081 0.000 1.041 11 R HN 0.502 nan 8.270 nan 0.000 0.499 12 E N -0.303 119.957 120.200 0.101 0.000 2.516 12 E HA 0.128 4.478 4.350 0.000 0.000 0.270 12 E C -0.801 175.851 176.600 0.086 0.000 1.130 12 E CA 0.833 57.283 56.400 0.084 0.000 1.023 12 E CB 0.332 30.074 29.700 0.070 0.000 1.004 12 E HN 0.551 nan 8.360 nan 0.000 0.463 13 A N 0.725 123.588 122.820 0.073 0.000 2.594 13 A HA 0.563 4.883 4.320 0.000 0.000 0.296 13 A C -0.584 177.034 177.584 0.056 0.000 1.056 13 A CA -0.067 52.014 52.037 0.074 0.000 0.693 13 A CB 1.264 20.312 19.000 0.079 0.000 1.278 13 A HN 0.588 nan 8.150 nan 0.000 0.408 14 S N 0.913 116.645 115.700 0.054 0.000 4.205 14 S HA 0.518 4.988 4.470 0.000 0.000 0.268 14 S C 0.798 175.422 174.600 0.040 0.000 1.082 14 S CA 0.410 58.635 58.200 0.042 0.000 1.431 14 S CB 0.579 63.802 63.200 0.038 0.000 1.370 14 S HN 1.073 nan 8.310 nan 0.000 0.740 15 K N 0.077 120.498 120.400 0.035 0.000 2.367 15 K HA 0.247 4.567 4.320 0.000 0.000 0.195 15 K C -0.485 176.136 176.600 0.035 0.000 1.060 15 K CA 0.687 56.994 56.287 0.032 0.000 1.022 15 K CB 0.070 32.585 32.500 0.025 0.000 0.894 15 K HN 0.509 nan 8.250 nan 0.000 0.540 16 D N 0.376 120.798 120.400 0.037 0.000 2.535 16 D HA 0.217 4.857 4.640 0.000 0.000 0.229 16 D C -1.016 175.311 176.300 0.044 0.000 1.238 16 D CA -0.222 53.800 54.000 0.037 0.000 0.824 16 D CB 0.609 41.427 40.800 0.030 0.000 1.045 16 D HN 0.009 nan 8.370 nan 0.000 0.500 17 N N 0.062 118.794 118.700 0.054 0.000 2.864 17 N HA 0.105 4.845 4.740 0.000 0.000 0.247 17 N C -1.460 174.103 175.510 0.087 0.000 1.071 17 N CA -0.238 52.849 53.050 0.063 0.000 1.056 17 N CB 2.466 40.982 38.487 0.048 0.000 1.661 17 N HN -0.269 nan 8.380 nan 0.000 0.570 18 V N 1.393 121.383 119.914 0.127 0.000 2.435 18 V HA 0.088 4.208 4.120 0.000 0.000 0.263 18 V C 0.152 176.400 176.094 0.257 0.000 1.087 18 V CA -0.633 61.788 62.300 0.201 0.000 1.253 18 V CB 0.253 32.233 31.823 0.262 0.000 1.462 18 V HN 0.538 nan 8.190 nan 0.000 0.547 19 D N 3.382 123.858 120.400 0.126 0.000 2.531 19 D HA 0.129 4.769 4.640 0.000 0.000 0.239 19 D C -0.355 176.040 176.300 0.159 0.000 1.144 19 D CA 0.792 54.820 54.000 0.047 0.000 0.869 19 D CB 0.348 41.168 40.800 0.033 0.000 1.160 19 D HN 0.389 nan 8.370 nan 0.000 0.484 20 F N 1.306 121.262 119.950 0.011 0.000 2.817 20 F HA 0.547 5.074 4.527 0.000 0.000 0.317 20 F C -1.598 174.180 175.800 -0.036 0.000 1.168 20 F CA -1.265 56.734 58.000 -0.001 0.000 0.911 20 F CB 0.847 39.852 39.000 0.008 0.000 1.337 20 F HN 0.079 nan 8.300 nan 0.000 0.464 21 I N 2.917 123.704 120.570 0.363 0.000 2.466 21 I HA 0.305 4.475 4.170 0.000 0.000 0.279 21 I C -1.321 174.915 176.117 0.198 0.000 1.033 21 I CA -0.643 60.715 61.300 0.096 0.000 1.123 21 I CB 1.582 39.557 38.000 -0.041 0.000 1.237 21 I HN 0.478 nan 8.210 nan 0.000 0.460 22 L N 6.992 128.362 121.223 0.246 0.000 2.325 22 L HA 0.266 4.606 4.340 0.000 0.000 0.284 22 L C 0.331 177.272 176.870 0.117 0.000 1.089 22 L CA 0.505 55.497 54.840 0.253 0.000 0.836 22 L CB 0.542 42.828 42.059 0.378 0.000 1.184 22 L HN 0.611 nan 8.230 nan 0.000 0.444 23 S N 2.759 118.493 115.700 0.057 0.000 2.532 23 S HA 0.499 4.969 4.470 0.000 0.000 0.301 23 S C 0.104 174.720 174.600 0.026 0.000 1.083 23 S CA -0.818 57.377 58.200 -0.008 0.000 1.025 23 S CB 1.441 64.622 63.200 -0.032 0.000 1.056 23 S HN 0.650 nan 8.310 nan 0.000 0.494 24 N N -0.099 118.603 118.700 0.004 0.000 2.746 24 N HA -0.152 4.588 4.740 0.000 0.000 0.250 24 N C -0.752 174.802 175.510 0.074 0.000 1.055 24 N CA 0.836 53.903 53.050 0.027 0.000 0.699 24 N CB -1.729 36.769 38.487 0.018 0.000 0.919 24 N HN 0.640 nan 8.380 nan 0.000 0.548 25 V N -0.967 119.035 119.914 0.147 0.000 3.145 25 V HA 0.602 4.722 4.120 0.000 0.000 0.311 25 V C 0.294 176.510 176.094 0.204 0.000 1.238 25 V CA -0.863 61.539 62.300 0.170 0.000 1.066 25 V CB 1.687 33.632 31.823 0.203 0.000 1.144 25 V HN 0.208 nan 8.190 nan 0.000 0.465 26 D N -0.466 120.011 120.400 0.128 0.000 2.163 26 D HA 0.455 5.095 4.640 0.000 0.000 0.248 26 D C 0.625 176.940 176.300 0.025 0.000 1.035 26 D CA -0.515 53.543 54.000 0.096 0.000 0.872 26 D CB 1.797 42.621 40.800 0.041 0.000 1.183 26 D HN 0.489 nan 8.370 nan 0.000 0.445 27 L N 3.732 124.977 121.223 0.036 0.000 2.012 27 L HA -0.119 4.221 4.340 0.000 0.000 0.210 27 L C 1.932 178.695 176.870 -0.179 0.000 1.073 27 L CA 2.320 57.054 54.840 -0.177 0.000 0.748 27 L CB -0.793 41.221 42.059 -0.074 0.000 0.891 27 L HN 0.564 nan 8.230 nan 0.000 0.431 28 A N -0.321 122.451 122.820 -0.081 0.000 1.870 28 A HA -0.397 3.923 4.320 0.000 0.000 0.219 28 A C 2.485 180.018 177.584 -0.085 0.000 1.224 28 A CA 3.026 55.021 52.037 -0.070 0.000 0.650 28 A CB -1.031 17.948 19.000 -0.035 0.000 0.836 28 A HN 0.663 nan 8.150 nan 0.000 0.454 29 M N -0.705 118.855 119.600 -0.066 0.000 2.080 29 M HA -0.157 4.323 4.480 0.000 0.000 0.260 29 M C 2.291 178.545 176.300 -0.077 0.000 1.068 29 M CA 1.979 57.248 55.300 -0.052 0.000 1.109 29 M CB -0.314 32.275 32.600 -0.019 0.000 1.342 29 M HN 0.471 nan 8.290 nan 0.000 0.405 30 A N 0.536 123.259 122.820 -0.163 0.000 1.892 30 A HA -0.275 4.045 4.320 0.000 0.000 0.218 30 A C 1.818 179.365 177.584 -0.061 0.000 1.188 30 A CA 2.445 54.368 52.037 -0.190 0.000 0.631 30 A CB -1.287 17.269 19.000 -0.740 0.000 0.822 30 A HN 0.703 nan 8.150 nan 0.000 0.447 31 N N -0.193 118.421 118.700 -0.143 0.000 2.080 31 N HA -0.114 4.626 4.740 0.000 0.000 0.189 31 N C 1.881 177.304 175.510 -0.145 0.000 1.036 31 N CA 1.912 54.825 53.050 -0.228 0.000 0.846 31 N CB -0.335 37.997 38.487 -0.258 0.000 1.015 31 N HN 0.354 nan 8.380 nan 0.000 0.423 32 S N 0.535 116.176 115.700 -0.099 0.000 2.378 32 S HA -0.202 4.268 4.470 0.000 0.000 0.229 32 S C 1.750 176.324 174.600 -0.044 0.000 1.052 32 S CA 1.408 59.569 58.200 -0.064 0.000 1.084 32 S CB -0.798 62.375 63.200 -0.044 0.000 0.950 32 S HN 0.402 nan 8.310 nan 0.000 0.440 33 L N 2.586 123.795 121.223 -0.023 0.000 1.990 33 L HA -0.166 4.174 4.340 0.000 0.000 0.213 33 L C 2.356 179.234 176.870 0.014 0.000 1.072 33 L CA 2.216 57.063 54.840 0.012 0.000 0.755 33 L CB -1.216 40.871 42.059 0.047 0.000 0.889 33 L HN 0.351 nan 8.230 nan 0.000 0.432 34 R N -0.413 120.084 120.500 -0.005 0.000 2.115 34 R HA -0.244 4.096 4.340 0.000 0.000 0.239 34 R C 2.337 178.612 176.300 -0.041 0.000 1.133 34 R CA 2.366 58.450 56.100 -0.027 0.000 0.935 34 R CB -0.412 29.789 30.300 -0.164 0.000 0.853 34 R HN 0.396 nan 8.270 nan 0.000 0.433 35 R N 0.172 120.627 120.500 -0.074 0.000 2.103 35 R HA -0.156 4.184 4.340 0.000 0.000 0.234 35 R C 2.432 178.720 176.300 -0.020 0.000 1.132 35 R CA 2.149 58.216 56.100 -0.054 0.000 0.925 35 R CB -0.967 29.295 30.300 -0.063 0.000 0.842 35 R HN 0.153 nan 8.270 nan 0.000 0.430 36 V N 1.680 121.586 119.914 -0.013 0.000 2.250 36 V HA -0.386 3.734 4.120 0.000 0.000 0.253 36 V C 2.469 178.573 176.094 0.017 0.000 1.065 36 V CA 2.354 64.656 62.300 0.003 0.000 1.039 36 V CB -0.611 31.215 31.823 0.006 0.000 0.647 36 V HN 0.361 nan 8.190 nan 0.000 0.446 37 M N -0.790 118.825 119.600 0.024 0.000 2.073 37 M HA -0.198 4.282 4.480 0.000 0.000 0.258 37 M C 2.203 178.525 176.300 0.036 0.000 1.070 37 M CA 2.223 57.546 55.300 0.039 0.000 1.103 37 M CB -0.578 32.055 32.600 0.055 0.000 1.321 37 M HN 0.284 nan 8.290 nan 0.000 0.405 38 I N -0.463 120.122 120.570 0.024 0.000 2.286 38 I HA -0.239 3.931 4.170 0.000 0.000 0.248 38 I C 2.444 178.580 176.117 0.032 0.000 1.115 38 I CA 1.372 62.686 61.300 0.022 0.000 1.392 38 I CB -0.491 37.512 38.000 0.005 0.000 1.065 38 I HN 0.295 nan 8.210 nan 0.000 0.418 39 A N -0.047 122.790 122.820 0.028 0.000 1.988 39 A HA 0.106 4.427 4.320 0.000 0.000 0.201 39 A C 1.741 179.353 177.584 0.047 0.000 1.410 39 A CA 0.055 52.116 52.037 0.039 0.000 0.832 39 A CB -0.009 19.005 19.000 0.025 0.000 0.981 39 A HN 0.295 nan 8.150 nan 0.000 0.492 40 E N -0.034 120.186 120.200 0.033 0.000 2.437 40 E HA 0.291 4.641 4.350 0.000 0.000 0.195 40 E C -0.766 175.856 176.600 0.037 0.000 1.029 40 E CA -0.230 56.188 56.400 0.030 0.000 0.948 40 E CB 0.320 30.028 29.700 0.015 0.000 1.082 40 E HN 0.509 nan 8.360 nan 0.000 0.456 41 I N 2.684 123.282 120.570 0.046 0.000 2.342 41 I HA 0.175 4.345 4.170 0.000 0.000 0.291 41 I C -2.237 173.910 176.117 0.050 0.000 1.010 41 I CA -2.432 58.894 61.300 0.044 0.000 1.308 41 I CB 0.955 38.982 38.000 0.046 0.000 1.400 41 I HN -0.261 nan 8.210 nan 0.000 0.488 42 P HA 0.113 nan 4.420 nan 0.000 0.265 42 P C -0.645 176.667 177.300 0.020 0.000 1.193 42 P CA 0.320 63.413 63.100 -0.012 0.000 0.765 42 P CB 0.692 32.356 31.700 -0.061 0.000 0.823 43 T N 2.028 116.619 114.554 0.062 0.000 2.754 43 T HA 0.605 4.955 4.350 0.000 0.000 0.296 43 T C -1.174 173.668 174.700 0.237 0.000 1.205 43 T CA -0.566 61.630 62.100 0.160 0.000 1.009 43 T CB 0.870 69.891 68.868 0.255 0.000 1.368 43 T HN 0.230 nan 8.240 nan 0.000 0.509 44 L N 0.784 122.148 121.223 0.234 0.000 2.381 44 L HA 0.908 5.248 4.340 0.000 0.000 0.268 44 L C -1.440 175.552 176.870 0.202 0.000 0.997 44 L CA -0.480 54.508 54.840 0.246 0.000 0.818 44 L CB 1.414 43.530 42.059 0.096 0.000 1.310 44 L HN 0.906 nan 8.230 nan 0.000 0.416 45 A N 4.438 127.386 122.820 0.212 0.000 2.605 45 A HA 0.525 4.845 4.320 0.000 0.000 0.294 45 A C -0.997 176.585 177.584 -0.003 0.000 1.062 45 A CA -0.692 51.328 52.037 -0.028 0.000 0.682 45 A CB 0.875 19.674 19.000 -0.336 0.000 1.278 45 A HN 0.663 nan 8.150 nan 0.000 0.410 46 I N 0.761 121.304 120.570 -0.046 0.000 2.815 46 I HA 0.069 4.239 4.170 0.000 0.000 0.291 46 I C 0.733 176.839 176.117 -0.019 0.000 1.209 46 I CA 1.161 62.456 61.300 -0.009 0.000 1.431 46 I CB 0.554 38.541 38.000 -0.021 0.000 1.351 46 I HN 0.911 nan 8.210 nan 0.000 0.585 47 D N 2.105 122.541 120.400 0.060 0.000 2.480 47 D HA 0.063 4.704 4.640 0.000 0.000 0.276 47 D C -0.360 175.995 176.300 0.092 0.000 1.294 47 D CA 0.050 54.104 54.000 0.090 0.000 0.829 47 D CB 0.667 41.622 40.800 0.259 0.000 1.242 47 D HN 0.369 nan 8.370 nan 0.000 0.513 48 S N 0.219 115.966 115.700 0.079 0.000 2.689 48 S HA 0.514 4.984 4.470 0.000 0.000 0.274 48 S C -1.688 172.946 174.600 0.056 0.000 1.176 48 S CA -0.508 57.735 58.200 0.070 0.000 1.014 48 S CB 1.124 64.379 63.200 0.091 0.000 1.071 48 S HN -0.074 nan 8.310 nan 0.000 0.478 49 V N 5.314 125.253 119.914 0.041 0.000 2.325 49 V HA 0.439 4.559 4.120 0.000 0.000 0.280 49 V C 0.112 176.222 176.094 0.027 0.000 1.016 49 V CA -0.653 61.667 62.300 0.033 0.000 0.818 49 V CB 1.233 33.073 31.823 0.029 0.000 1.019 49 V HN 0.888 nan 8.190 nan 0.000 0.434 50 E N 4.768 124.985 120.200 0.027 0.000 2.152 50 E HA 0.432 4.782 4.350 0.000 0.000 0.285 50 E C -1.094 175.512 176.600 0.011 0.000 1.043 50 E CA -0.382 56.030 56.400 0.019 0.000 0.839 50 E CB 1.508 31.221 29.700 0.022 0.000 1.069 50 E HN 0.458 nan 8.360 nan 0.000 0.399 51 V N 4.965 124.882 119.914 0.006 0.000 2.481 51 V HA 0.097 4.217 4.120 0.000 0.000 0.286 51 V C 0.986 177.076 176.094 -0.008 0.000 1.042 51 V CA -0.099 62.199 62.300 -0.002 0.000 0.928 51 V CB 1.386 33.207 31.823 -0.003 0.000 0.986 51 V HN 0.918 nan 8.190 nan 0.000 0.462 52 E N 2.776 122.967 120.200 -0.015 0.000 2.228 52 E HA 0.148 4.498 4.350 0.000 0.000 0.197 52 E C 0.219 176.800 176.600 -0.031 0.000 0.909 52 E CA 0.485 56.873 56.400 -0.020 0.000 0.911 52 E CB 0.863 30.550 29.700 -0.021 0.000 0.887 52 E HN 0.709 nan 8.360 nan 0.000 0.481 53 T N -0.062 114.466 114.554 -0.044 0.000 2.923 53 T HA 0.413 4.763 4.350 0.000 0.000 0.311 53 T C -1.802 172.859 174.700 -0.066 0.000 1.183 53 T CA -0.788 61.276 62.100 -0.060 0.000 1.020 53 T CB 1.575 70.391 68.868 -0.087 0.000 1.165 53 T HN 0.238 nan 8.240 nan 0.000 0.482 54 N N 0.054 118.716 118.700 -0.063 0.000 2.452 54 N HA 0.446 5.186 4.740 0.000 0.000 0.277 54 N C -0.316 175.161 175.510 -0.056 0.000 1.078 54 N CA -0.633 52.381 53.050 -0.060 0.000 0.947 54 N CB 1.516 39.979 38.487 -0.041 0.000 1.655 54 N HN 0.485 nan 8.380 nan 0.000 0.490 55 T N -1.033 113.485 114.554 -0.060 0.000 3.262 55 T HA 0.208 4.558 4.350 0.000 0.000 0.300 55 T C 0.196 174.874 174.700 -0.037 0.000 0.959 55 T CA -0.141 61.932 62.100 -0.045 0.000 0.936 55 T CB -0.394 68.444 68.868 -0.050 0.000 1.169 55 T HN 0.502 nan 8.240 nan 0.000 0.532 56 T N 1.739 116.265 114.554 -0.047 0.000 2.667 56 T HA 0.236 4.586 4.350 0.000 0.000 0.305 56 T C 1.659 176.331 174.700 -0.048 0.000 1.022 56 T CA -0.420 61.647 62.100 -0.054 0.000 0.995 56 T CB 0.721 69.539 68.868 -0.083 0.000 1.026 56 T HN -0.009 nan 8.240 nan 0.000 0.527 57 V N -0.306 119.572 119.914 -0.059 0.000 3.506 57 V HA 0.179 4.299 4.120 0.000 0.000 0.263 57 V C 0.818 176.881 176.094 -0.051 0.000 1.203 57 V CA 0.547 62.823 62.300 -0.041 0.000 1.133 57 V CB -0.838 30.964 31.823 -0.035 0.000 0.802 57 V HN 0.520 nan 8.190 nan 0.000 0.459 58 L N 0.888 122.036 121.223 -0.125 0.000 2.375 58 L HA 0.664 5.004 4.340 0.000 0.000 0.271 58 L C 0.460 177.307 176.870 -0.039 0.000 1.107 58 L CA -0.218 54.503 54.840 -0.198 0.000 0.806 58 L CB 1.093 42.832 42.059 -0.533 0.000 1.146 58 L HN 0.202 nan 8.230 nan 0.000 0.447 59 A N 1.480 124.374 122.820 0.122 0.000 2.293 59 A HA 0.271 4.591 4.320 0.000 0.000 0.302 59 A C 0.528 178.185 177.584 0.120 0.000 1.119 59 A CA -0.462 51.646 52.037 0.117 0.000 0.823 59 A CB 0.489 19.572 19.000 0.139 0.000 1.097 59 A HN 0.904 nan 8.150 nan 0.000 0.491 60 D N 0.870 121.310 120.400 0.067 0.000 2.549 60 D HA -0.312 4.328 4.640 0.000 0.000 0.199 60 D C 1.895 178.249 176.300 0.090 0.000 1.034 60 D CA 2.525 56.559 54.000 0.056 0.000 0.880 60 D CB -0.036 40.785 40.800 0.035 0.000 1.044 60 D HN 0.807 nan 8.370 nan 0.000 0.469 61 E N 0.810 121.067 120.200 0.095 0.000 2.160 61 E HA -0.239 4.111 4.350 0.000 0.000 0.195 61 E C 2.223 178.940 176.600 0.194 0.000 0.991 61 E CA 0.825 57.286 56.400 0.102 0.000 0.810 61 E CB -0.990 28.740 29.700 0.049 0.000 0.742 61 E HN 0.588 nan 8.360 nan 0.000 0.466 62 F N 1.597 121.565 119.950 0.030 0.000 2.065 62 F HA -0.258 4.269 4.527 0.000 0.000 0.298 62 F C 2.391 178.231 175.800 0.066 0.000 1.112 62 F CA 1.449 59.480 58.000 0.051 0.000 1.212 62 F CB -0.029 38.986 39.000 0.026 0.000 0.975 62 F HN -0.099 nan 8.300 nan 0.000 0.476 63 I N 0.436 121.157 120.570 0.253 0.000 2.113 63 I HA -0.347 3.823 4.170 0.000 0.000 0.238 63 I C 2.829 179.011 176.117 0.107 0.000 1.070 63 I CA 1.173 62.518 61.300 0.076 0.000 1.332 63 I CB -1.175 36.820 38.000 -0.008 0.000 1.044 63 I HN 0.255 nan 8.210 nan 0.000 0.402 64 A N 0.697 123.581 122.820 0.107 0.000 1.894 64 A HA -0.413 3.907 4.320 0.000 0.000 0.220 64 A C 2.224 179.885 177.584 0.129 0.000 1.237 64 A CA 2.823 54.914 52.037 0.090 0.000 0.660 64 A CB -1.436 17.614 19.000 0.082 0.000 0.835 64 A HN 0.648 nan 8.150 nan 0.000 0.461 65 H N 0.348 119.457 119.070 0.065 0.000 2.267 65 H HA -0.216 4.340 4.556 0.000 0.000 0.291 65 H C 2.152 177.510 175.328 0.049 0.000 1.094 65 H CA 2.583 58.666 56.048 0.058 0.000 1.227 65 H CB -0.374 29.431 29.762 0.072 0.000 1.351 65 H HN 0.577 nan 8.280 nan 0.000 0.483 66 R N 0.047 120.508 120.500 -0.065 0.000 2.082 66 R HA -0.114 4.226 4.340 0.000 0.000 0.234 66 R C 2.724 178.946 176.300 -0.129 0.000 1.136 66 R CA 1.763 57.752 56.100 -0.186 0.000 0.935 66 R CB -0.701 29.559 30.300 -0.067 0.000 0.842 66 R HN 0.356 nan 8.270 nan 0.000 0.430 67 L N 0.578 121.766 121.223 -0.058 0.000 2.357 67 L HA -0.166 4.174 4.340 0.000 0.000 0.220 67 L C 2.425 179.252 176.870 -0.072 0.000 1.123 67 L CA 1.364 56.174 54.840 -0.051 0.000 0.782 67 L CB -1.150 40.896 42.059 -0.021 0.000 0.910 67 L HN 0.447 nan 8.230 nan 0.000 0.442 68 G N 0.876 109.625 108.800 -0.086 0.000 2.394 68 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 68 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 68 G C 1.442 176.235 174.900 -0.178 0.000 1.176 68 G CA 0.379 45.406 45.100 -0.123 0.000 0.786 68 G HN 0.304 nan 8.290 nan 0.000 0.533 69 L N 0.815 121.925 121.223 -0.188 0.000 2.478 69 L HA 0.291 4.631 4.340 0.000 0.000 0.223 69 L C 1.119 177.914 176.870 -0.125 0.000 1.140 69 L CA 0.090 54.821 54.840 -0.182 0.000 0.842 69 L CB -0.421 41.513 42.059 -0.209 0.000 0.953 69 L HN 0.074 nan 8.230 nan 0.000 0.452 70 I N 4.265 124.773 120.570 -0.103 0.000 2.691 70 I HA 0.005 4.175 4.170 0.000 0.000 0.288 70 I C -1.503 174.584 176.117 -0.050 0.000 1.143 70 I CA -1.397 59.865 61.300 -0.063 0.000 1.364 70 I CB -0.248 37.724 38.000 -0.045 0.000 1.435 70 I HN 0.040 nan 8.210 nan 0.000 0.551 71 P HA -0.014 nan 4.420 nan 0.000 0.266 71 P C -0.727 176.573 177.300 -0.000 0.000 1.180 71 P CA 0.456 63.544 63.100 -0.019 0.000 0.765 71 P CB 1.045 32.742 31.700 -0.005 0.000 0.806 72 L N 0.555 121.785 121.223 0.011 0.000 2.327 72 L HA 0.353 4.693 4.340 0.000 0.000 0.258 72 L C 0.539 177.431 176.870 0.038 0.000 1.024 72 L CA -1.324 53.530 54.840 0.023 0.000 0.825 72 L CB 1.918 43.984 42.059 0.012 0.000 1.386 72 L HN 0.296 nan 8.230 nan 0.000 0.417 73 Q N 0.776 120.604 119.800 0.047 0.000 2.479 73 Q HA 0.180 4.520 4.340 0.000 0.000 0.267 73 Q C -0.382 175.640 176.000 0.037 0.000 1.071 73 Q CA 0.674 56.511 55.803 0.057 0.000 0.935 73 Q CB 0.780 29.572 28.738 0.091 0.000 1.295 73 Q HN 0.603 nan 8.270 nan 0.000 0.476 74 S N 1.432 117.155 115.700 0.037 0.000 2.663 74 S HA 0.046 4.516 4.470 0.000 0.000 0.215 74 S C 0.198 174.811 174.600 0.022 0.000 0.758 74 S CA 0.076 58.292 58.200 0.027 0.000 0.967 74 S CB -0.851 62.373 63.200 0.041 0.000 1.586 74 S HN 0.623 nan 8.310 nan 0.000 0.506 75 M N 2.518 122.133 119.600 0.025 0.000 2.098 75 M HA 0.148 4.628 4.480 0.000 0.000 0.262 75 M C 0.451 176.757 176.300 0.010 0.000 1.072 75 M CA 2.052 57.365 55.300 0.021 0.000 1.133 75 M CB -0.266 32.350 32.600 0.027 0.000 1.344 75 M HN 0.150 nan 8.290 nan 0.000 0.414 76 D N 0.451 120.855 120.400 0.007 0.000 2.370 76 D HA 0.043 4.683 4.640 0.000 0.000 0.230 76 D C 1.673 177.960 176.300 -0.021 0.000 1.143 76 D CA 0.060 54.058 54.000 -0.004 0.000 0.834 76 D CB -0.096 40.704 40.800 -0.000 0.000 0.944 76 D HN 0.313 nan 8.370 nan 0.000 0.504 77 I N 1.280 121.835 120.570 -0.024 0.000 2.194 77 I HA -0.249 3.921 4.170 0.000 0.000 0.246 77 I C 1.721 177.790 176.117 -0.079 0.000 1.093 77 I CA 1.381 62.649 61.300 -0.053 0.000 1.355 77 I CB -0.449 37.523 38.000 -0.045 0.000 1.046 77 I HN 0.039 nan 8.210 nan 0.000 0.413 78 E N 0.103 120.269 120.200 -0.056 0.000 2.533 78 E HA -0.198 4.152 4.350 0.000 0.000 0.203 78 E C 0.939 177.512 176.600 -0.046 0.000 1.101 78 E CA 0.187 56.554 56.400 -0.055 0.000 0.894 78 E CB -0.120 29.563 29.700 -0.027 0.000 0.843 78 E HN 0.637 nan 8.360 nan 0.000 0.552 79 Q N -0.022 119.750 119.800 -0.048 0.000 2.144 79 Q HA 0.254 4.594 4.340 0.000 0.000 0.305 79 Q C -0.794 175.181 176.000 -0.041 0.000 0.876 79 Q CA -0.419 55.364 55.803 -0.033 0.000 1.130 79 Q CB 0.477 29.204 28.738 -0.017 0.000 1.267 79 Q HN -0.006 nan 8.270 nan 0.000 0.433 80 L N -0.082 121.097 121.223 -0.073 0.000 2.422 80 L HA 0.594 4.935 4.340 0.000 0.000 0.264 80 L C -1.155 175.642 176.870 -0.121 0.000 0.984 80 L CA -0.495 54.296 54.840 -0.082 0.000 0.819 80 L CB 2.303 44.306 42.059 -0.094 0.000 1.330 80 L HN 0.235 nan 8.230 nan 0.000 0.410 81 E N 2.481 122.635 120.200 -0.076 0.000 2.280 81 E HA 0.279 4.629 4.350 0.000 0.000 0.261 81 E C -1.405 175.149 176.600 -0.077 0.000 1.088 81 E CA -0.653 55.712 56.400 -0.058 0.000 0.915 81 E CB 0.974 30.688 29.700 0.023 0.000 1.141 81 E HN 0.509 nan 8.360 nan 0.000 0.433 82 Y N 1.131 121.398 120.300 -0.056 0.000 2.393 82 Y HA -0.039 4.511 4.550 0.000 0.000 0.338 82 Y C 1.598 177.463 175.900 -0.058 0.000 1.029 82 Y CA 0.008 58.064 58.100 -0.074 0.000 1.239 82 Y CB 0.868 39.267 38.460 -0.103 0.000 1.170 82 Y HN 0.542 nan 8.280 nan 0.000 0.515 83 S N 2.898 118.667 115.700 0.115 0.000 2.406 83 S HA -0.409 4.061 4.470 0.000 0.000 0.242 83 S C 2.007 176.630 174.600 0.039 0.000 1.079 83 S CA 2.276 60.525 58.200 0.080 0.000 1.133 83 S CB -0.486 62.772 63.200 0.096 0.000 1.005 83 S HN 0.859 nan 8.310 nan 0.000 0.443 84 R N 1.771 122.286 120.500 0.025 0.000 2.170 84 R HA -0.127 4.213 4.340 0.000 0.000 0.242 84 R C 0.943 177.185 176.300 -0.096 0.000 1.145 84 R CA 1.949 58.023 56.100 -0.044 0.000 0.984 84 R CB -0.579 29.672 30.300 -0.081 0.000 0.869 84 R HN 0.313 nan 8.270 nan 0.000 0.455 85 D N 0.092 120.448 120.400 -0.074 0.000 2.355 85 D HA 0.032 4.672 4.640 0.000 0.000 0.206 85 D C 0.514 176.659 176.300 -0.258 0.000 1.010 85 D CA 0.163 54.068 54.000 -0.158 0.000 0.875 85 D CB -0.091 40.672 40.800 -0.062 0.000 0.966 85 D HN 0.255 nan 8.370 nan 0.000 0.512 86 C N 0.141 119.369 119.300 -0.119 0.000 2.700 86 C HA 0.107 4.567 4.460 0.000 0.000 0.397 86 C C 1.294 176.197 174.990 -0.146 0.000 1.301 86 C CA -0.370 58.614 59.018 -0.056 0.000 2.219 86 C CB -0.627 27.144 27.740 0.051 0.000 2.699 86 C HN 0.197 nan 8.230 nan 0.000 0.669 87 F N 2.514 122.481 119.950 0.029 0.000 2.773 87 F HA 0.179 4.706 4.527 0.000 0.000 0.304 87 F C 1.687 177.502 175.800 0.026 0.000 1.129 87 F CA -0.287 57.727 58.000 0.023 0.000 1.378 87 F CB -0.901 38.109 39.000 0.017 0.000 1.095 87 F HN 0.708 nan 8.300 nan 0.000 0.565 88 C N -0.051 119.355 119.300 0.177 0.000 2.604 88 C HA 0.251 4.711 4.460 0.000 0.000 0.396 88 C C 0.837 175.880 174.990 0.088 0.000 1.282 88 C CA -1.240 57.855 59.018 0.128 0.000 2.292 88 C CB 0.395 28.208 27.740 0.122 0.000 2.633 88 C HN 0.544 nan 8.230 nan 0.000 0.620 89 E N 1.947 122.187 120.200 0.067 0.000 1.881 89 E HA 0.131 4.481 4.350 0.000 0.000 0.264 89 E C 0.396 177.003 176.600 0.013 0.000 1.243 89 E CA 0.986 57.407 56.400 0.035 0.000 0.965 89 E CB -0.204 29.511 29.700 0.025 0.000 1.055 89 E HN 0.945 nan 8.360 nan 0.000 0.412 90 D N 3.073 123.480 120.400 0.012 0.000 3.598 90 D HA -0.241 4.399 4.640 0.000 0.000 0.217 90 D C -0.536 175.808 176.300 0.073 0.000 1.006 90 D CA 2.082 56.074 54.000 -0.014 0.000 2.236 90 D CB -1.216 39.515 40.800 -0.116 0.000 1.213 90 D HN 0.874 nan 8.370 nan 0.000 0.510 91 H N -0.988 118.099 119.070 0.029 0.000 3.043 91 H HA 0.553 5.109 4.556 0.000 0.000 0.317 91 H C -0.844 174.503 175.328 0.031 0.000 1.321 91 H CA -0.806 55.260 56.048 0.031 0.000 1.243 91 H CB 1.145 30.925 29.762 0.031 0.000 1.924 91 H HN 0.787 nan 8.280 nan 0.000 0.527 92 C N 1.028 120.406 119.300 0.130 0.000 3.321 92 C HA 0.290 4.750 4.460 0.000 0.000 0.329 92 C C 1.126 176.084 174.990 -0.052 0.000 1.394 92 C CA -0.485 58.558 59.018 0.041 0.000 1.291 92 C CB 1.477 29.265 27.740 0.081 0.000 1.606 92 C HN 1.008 nan 8.230 nan 0.000 0.463 93 D N 0.422 120.795 120.400 -0.045 0.000 2.239 93 D HA -0.158 4.482 4.640 0.000 0.000 0.202 93 D C 1.691 177.972 176.300 -0.031 0.000 0.993 93 D CA 1.577 55.547 54.000 -0.050 0.000 0.874 93 D CB 0.017 40.801 40.800 -0.027 0.000 0.922 93 D HN 0.628 nan 8.370 nan 0.000 0.464 94 K N 0.051 120.449 120.400 -0.004 0.000 2.217 94 K HA -0.068 4.252 4.320 0.000 0.000 0.202 94 K C 2.132 178.732 176.600 -0.001 0.000 1.051 94 K CA 1.018 57.310 56.287 0.009 0.000 0.952 94 K CB 0.143 32.667 32.500 0.041 0.000 0.736 94 K HN 0.337 nan 8.250 nan 0.000 0.453 95 C N -1.341 117.955 119.300 -0.006 0.000 3.491 95 C HA 0.345 4.805 4.460 0.000 0.000 0.298 95 C C 0.442 175.409 174.990 -0.038 0.000 1.424 95 C CA -0.495 58.516 59.018 -0.011 0.000 1.772 95 C CB -0.489 27.268 27.740 0.029 0.000 2.447 95 C HN 0.192 nan 8.230 nan 0.000 0.670 96 S N -0.669 114.984 115.700 -0.078 0.000 2.587 96 S HA 0.708 5.178 4.470 0.000 0.000 0.269 96 S C -1.500 173.021 174.600 -0.132 0.000 1.154 96 S CA -0.410 57.726 58.200 -0.106 0.000 0.824 96 S CB 1.261 64.366 63.200 -0.159 0.000 1.118 96 S HN 0.371 nan 8.310 nan 0.000 0.462 97 V N 1.551 121.404 119.914 -0.103 0.000 2.513 97 V HA 0.668 4.788 4.120 0.000 0.000 0.299 97 V C -0.527 175.512 176.094 -0.091 0.000 1.035 97 V CA -0.575 61.667 62.300 -0.098 0.000 0.889 97 V CB 1.677 33.449 31.823 -0.085 0.000 0.988 97 V HN 0.849 nan 8.190 nan 0.000 0.440 98 V N 5.620 125.483 119.914 -0.084 0.000 2.513 98 V HA 0.556 4.676 4.120 0.000 0.000 0.299 98 V C -0.333 175.743 176.094 -0.029 0.000 1.035 98 V CA -0.595 61.675 62.300 -0.049 0.000 0.889 98 V CB 1.726 33.525 31.823 -0.040 0.000 0.988 98 V HN 0.503 nan 8.190 nan 0.000 0.440 99 L N 2.799 124.016 121.223 -0.010 0.000 2.279 99 L HA 0.778 5.118 4.340 0.000 0.000 0.262 99 L C -0.004 176.871 176.870 0.008 0.000 1.019 99 L CA -0.300 54.538 54.840 -0.003 0.000 0.823 99 L CB 2.411 44.468 42.059 -0.003 0.000 1.358 99 L HN 0.658 nan 8.230 nan 0.000 0.432 100 T N 1.736 116.298 114.554 0.012 0.000 2.903 100 T HA 0.735 5.085 4.350 0.000 0.000 0.299 100 T C -1.222 173.487 174.700 0.016 0.000 1.093 100 T CA -0.466 61.643 62.100 0.014 0.000 1.002 100 T CB 2.589 71.467 68.868 0.016 0.000 1.127 100 T HN 0.484 nan 8.240 nan 0.000 0.488 101 L N 2.048 123.278 121.223 0.013 0.000 2.526 101 L HA 0.594 4.934 4.340 0.000 0.000 0.263 101 L C -1.825 175.049 176.870 0.008 0.000 0.943 101 L CA -0.339 54.510 54.840 0.014 0.000 0.859 101 L CB 1.859 43.924 42.059 0.010 0.000 1.313 101 L HN 0.675 nan 8.230 nan 0.000 0.406 102 Q N 3.913 123.723 119.800 0.016 0.000 2.345 102 Q HA 0.894 5.234 4.340 0.000 0.000 0.275 102 Q C -1.513 174.505 176.000 0.030 0.000 1.063 102 Q CA -0.872 54.937 55.803 0.010 0.000 0.819 102 Q CB 2.794 31.541 28.738 0.016 0.000 1.356 102 Q HN 0.776 nan 8.270 nan 0.000 0.418 103 A N 2.103 124.937 122.820 0.023 0.000 2.513 103 A HA 0.730 5.050 4.320 0.000 0.000 0.296 103 A C -2.123 175.516 177.584 0.092 0.000 1.052 103 A CA -0.425 51.652 52.037 0.067 0.000 0.714 103 A CB 1.093 20.123 19.000 0.050 0.000 1.279 103 A HN 0.694 nan 8.150 nan 0.000 0.397 104 F N 1.456 121.411 119.950 0.008 0.000 2.551 104 F HA 0.593 5.120 4.527 0.000 0.000 0.316 104 F C 0.969 176.772 175.800 0.006 0.000 1.089 104 F CA -0.808 57.195 58.000 0.005 0.000 0.915 104 F CB 2.100 41.103 39.000 0.005 0.000 1.186 104 F HN 0.774 nan 8.300 nan 0.000 0.456 105 G N 3.548 112.618 108.800 0.449 0.000 2.985 105 G HA2 0.093 4.053 3.960 0.000 0.000 0.282 105 G HA3 0.093 4.053 3.960 0.000 0.000 0.282 105 G C 0.339 175.276 174.900 0.060 0.000 0.791 105 G CA -0.086 45.128 45.100 0.190 0.000 1.934 105 G HN 0.782 nan 8.290 nan 0.000 0.563 106 E N 1.723 121.919 120.200 -0.006 0.000 2.016 106 E HA -0.079 4.271 4.350 0.000 0.000 0.190 106 E C 2.274 178.837 176.600 -0.063 0.000 0.985 106 E CA 0.890 57.222 56.400 -0.113 0.000 0.802 106 E CB -0.102 29.542 29.700 -0.092 0.000 0.762 106 E HN 0.523 nan 8.360 nan 0.000 0.448 107 S N 0.328 116.016 115.700 -0.021 0.000 2.564 107 S HA -0.094 4.376 4.470 0.000 0.000 0.263 107 S C 0.810 175.405 174.600 -0.009 0.000 1.378 107 S CA 0.158 58.350 58.200 -0.012 0.000 0.996 107 S CB 0.473 63.676 63.200 0.005 0.000 0.881 107 S HN 0.219 nan 8.310 nan 0.000 0.555 108 E N 0.435 120.631 120.200 -0.007 0.000 2.444 108 E HA 0.130 4.480 4.350 0.000 0.000 0.191 108 E C -0.282 176.320 176.600 0.003 0.000 1.041 108 E CA 0.162 56.559 56.400 -0.004 0.000 0.883 108 E CB 0.271 29.966 29.700 -0.008 0.000 1.024 108 E HN 0.708 nan 8.360 nan 0.000 0.470 109 S N -0.431 115.274 115.700 0.008 0.000 2.423 109 S HA 0.152 4.622 4.470 0.000 0.000 0.213 109 S C -0.328 174.283 174.600 0.019 0.000 1.131 109 S CA -0.717 57.490 58.200 0.012 0.000 1.155 109 S CB 0.710 63.916 63.200 0.010 0.000 1.202 109 S HN -0.048 nan 8.310 nan 0.000 0.441 110 T N 2.703 117.269 114.554 0.020 0.000 1.466 110 T HA -0.154 4.196 4.350 0.000 0.000 0.655 110 T C 0.213 174.936 174.700 0.037 0.000 0.958 110 T CA 1.300 63.414 62.100 0.023 0.000 3.476 110 T CB -1.096 67.782 68.868 0.017 0.000 1.980 110 T HN 0.862 nan 8.240 nan 0.000 0.368 111 T N 6.008 120.588 114.554 0.044 0.000 2.817 111 T HA 0.306 4.656 4.350 0.000 0.000 0.293 111 T C 0.716 175.458 174.700 0.070 0.000 0.964 111 T CA -0.643 61.496 62.100 0.064 0.000 1.085 111 T CB 0.662 69.573 68.868 0.071 0.000 0.921 111 T HN 0.535 nan 8.240 nan 0.000 0.502 112 N N 1.424 120.203 118.700 0.131 0.000 2.443 112 N HA 0.471 5.211 4.740 0.000 0.000 0.295 112 N C -1.040 174.579 175.510 0.181 0.000 1.076 112 N CA -0.684 52.448 53.050 0.138 0.000 0.919 112 N CB 1.649 40.330 38.487 0.323 0.000 1.176 112 N HN 0.248 nan 8.380 nan 0.000 0.487 113 V N 3.371 123.270 119.914 -0.025 0.000 2.328 113 V HA 0.317 4.437 4.120 0.000 0.000 0.278 113 V C -0.962 175.070 176.094 -0.103 0.000 1.021 113 V CA -0.508 61.805 62.300 0.021 0.000 0.838 113 V CB -0.257 31.546 31.823 -0.033 0.000 0.999 113 V HN 0.542 nan 8.190 nan 0.000 0.447 114 Y N 1.781 122.075 120.300 -0.010 0.000 2.528 114 Y HA 0.302 4.852 4.550 0.000 0.000 0.335 114 Y C 1.645 177.540 175.900 -0.008 0.000 1.093 114 Y CA -0.727 57.367 58.100 -0.010 0.000 1.134 114 Y CB 1.861 40.317 38.460 -0.006 0.000 1.253 114 Y HN 0.639 nan 8.280 nan 0.000 0.478 115 S N 0.108 115.885 115.700 0.130 0.000 2.528 115 S HA -0.225 4.245 4.470 0.000 0.000 0.244 115 S C 1.356 176.009 174.600 0.088 0.000 0.982 115 S CA 1.442 59.687 58.200 0.075 0.000 0.953 115 S CB -0.551 62.677 63.200 0.047 0.000 0.754 115 S HN 0.813 nan 8.310 nan 0.000 0.529 116 K N 0.698 121.171 120.400 0.121 0.000 2.365 116 K HA 0.059 4.379 4.320 0.000 0.000 0.197 116 K C 0.289 176.929 176.600 0.067 0.000 1.042 116 K CA 1.010 57.343 56.287 0.077 0.000 0.987 116 K CB -0.168 32.359 32.500 0.044 0.000 0.779 116 K HN 0.187 nan 8.250 nan 0.000 0.484 117 D N 1.419 121.870 120.400 0.085 0.000 2.349 117 D HA 0.069 4.709 4.640 0.000 0.000 0.224 117 D C 0.113 176.444 176.300 0.052 0.000 1.029 117 D CA 0.292 54.331 54.000 0.066 0.000 0.879 117 D CB 0.016 40.864 40.800 0.080 0.000 0.906 117 D HN 0.200 nan 8.370 nan 0.000 0.528 118 L N 0.959 122.213 121.223 0.051 0.000 2.367 118 L HA 0.226 4.567 4.340 0.000 0.000 0.275 118 L C -0.186 176.711 176.870 0.044 0.000 1.129 118 L CA -0.435 54.429 54.840 0.039 0.000 0.839 118 L CB 1.140 43.219 42.059 0.034 0.000 1.133 118 L HN -0.217 nan 8.230 nan 0.000 0.453 119 V N 4.727 124.662 119.914 0.034 0.000 2.407 119 V HA 0.368 4.489 4.120 0.000 0.000 0.291 119 V C 0.386 176.493 176.094 0.022 0.000 1.018 119 V CA -0.632 61.690 62.300 0.036 0.000 0.842 119 V CB 1.476 33.318 31.823 0.032 0.000 0.996 119 V HN 0.519 nan 8.190 nan 0.000 0.426 120 I N 3.763 124.345 120.570 0.020 0.000 2.892 120 I HA 0.094 4.264 4.170 0.000 0.000 0.287 120 I C 0.951 177.067 176.117 -0.002 0.000 1.205 120 I CA 0.485 61.777 61.300 -0.014 0.000 1.409 120 I CB 1.180 39.149 38.000 -0.052 0.000 1.367 120 I HN 0.446 nan 8.210 nan 0.000 0.597 121 V N 2.335 122.242 119.914 -0.013 0.000 3.102 121 V HA -0.023 4.097 4.120 0.000 0.000 0.225 121 V C 0.787 176.874 176.094 -0.011 0.000 1.301 121 V CA 0.409 62.707 62.300 -0.003 0.000 1.308 121 V CB 0.302 32.127 31.823 0.003 0.000 1.129 121 V HN 0.882 nan 8.190 nan 0.000 0.502 122 S N 2.263 117.946 115.700 -0.027 0.000 2.563 122 S HA 0.023 4.493 4.470 0.000 0.000 0.269 122 S C 0.001 174.583 174.600 -0.030 0.000 1.364 122 S CA 0.051 58.230 58.200 -0.035 0.000 1.010 122 S CB 0.056 63.215 63.200 -0.069 0.000 0.877 122 S HN 0.535 nan 8.310 nan 0.000 0.549 123 N N -0.157 118.529 118.700 -0.023 0.000 2.518 123 N HA 0.242 4.982 4.740 0.000 0.000 0.283 123 N C 0.024 175.518 175.510 -0.026 0.000 1.119 123 N CA -0.673 52.367 53.050 -0.016 0.000 0.983 123 N CB 0.447 38.930 38.487 -0.006 0.000 1.139 123 N HN 0.552 nan 8.380 nan 0.000 0.465 124 L N 3.103 124.313 121.223 -0.021 0.000 2.592 124 L HA 0.316 4.656 4.340 0.000 0.000 0.227 124 L C 0.875 177.737 176.870 -0.013 0.000 1.127 124 L CA 0.157 54.980 54.840 -0.028 0.000 0.884 124 L CB -0.756 41.285 42.059 -0.030 0.000 1.065 124 L HN 0.699 nan 8.230 nan 0.000 0.457 125 M N 0.571 120.167 119.600 -0.006 0.000 2.210 125 M HA -0.220 4.260 4.480 0.000 0.000 0.198 125 M C 0.868 177.170 176.300 0.004 0.000 0.319 125 M CA 0.934 56.234 55.300 -0.001 0.000 0.399 125 M CB -2.370 30.228 32.600 -0.003 0.000 1.227 125 M HN 0.485 nan 8.290 nan 0.000 0.931 126 G N 2.067 110.872 108.800 0.010 0.000 2.402 126 G HA2 -0.155 3.805 3.960 0.000 0.000 0.206 126 G HA3 -0.155 3.805 3.960 0.000 0.000 0.206 126 G C -0.130 174.779 174.900 0.016 0.000 0.637 126 G CA 0.528 45.638 45.100 0.017 0.000 0.974 126 G HN 1.032 nan 8.290 nan 0.000 0.308 127 R N 0.224 120.737 120.500 0.023 0.000 3.329 127 R HA 0.249 4.589 4.340 0.000 0.000 0.251 127 R C -0.974 175.349 176.300 0.037 0.000 1.023 127 R CA -1.201 54.911 56.100 0.021 0.000 1.009 127 R CB 0.240 30.543 30.300 0.005 0.000 1.250 127 R HN 0.213 nan 8.270 nan 0.000 0.518 128 N N 2.337 121.066 118.700 0.048 0.000 2.406 128 N HA 0.318 5.058 4.740 0.000 0.000 0.274 128 N C -0.919 174.623 175.510 0.052 0.000 1.249 128 N CA 0.405 53.504 53.050 0.082 0.000 0.951 128 N CB 0.000 38.527 38.487 0.067 0.000 1.241 128 N HN 0.543 nan 8.380 nan 0.000 0.485 129 I N 0.161 120.748 120.570 0.029 0.000 2.800 129 I HA 0.220 4.390 4.170 0.000 0.000 0.294 129 I C 0.658 176.662 176.117 -0.188 0.000 1.538 129 I CA -0.699 60.573 61.300 -0.046 0.000 1.010 129 I CB 1.939 39.909 38.000 -0.050 0.000 1.381 129 I HN 0.506 nan 8.210 nan 0.000 0.462 130 G N 2.892 111.608 108.800 -0.139 0.000 2.148 130 G HA2 -0.202 3.758 3.960 0.000 0.000 0.254 130 G HA3 -0.202 3.758 3.960 0.000 0.000 0.254 130 G C -0.002 174.751 174.900 -0.245 0.000 0.981 130 G CA -0.084 44.901 45.100 -0.191 0.000 0.670 130 G HN 0.646 nan 8.290 nan 0.000 0.528 131 H N 0.477 119.552 119.070 0.008 0.000 2.517 131 H HA 0.333 4.889 4.556 0.000 0.000 0.317 131 H C -2.345 172.988 175.328 0.009 0.000 1.080 131 H CA -2.113 53.939 56.048 0.008 0.000 1.301 131 H CB 1.362 31.128 29.762 0.007 0.000 1.425 131 H HN 0.019 nan 8.280 nan 0.000 0.471 132 P HA -0.043 nan 4.420 nan 0.000 0.252 132 P C 0.464 177.807 177.300 0.071 0.000 1.183 132 P CA 0.261 63.406 63.100 0.075 0.000 0.973 132 P CB -0.293 31.448 31.700 0.068 0.000 0.990 133 I N 4.730 125.335 120.570 0.058 0.000 2.821 133 I HA -0.067 4.103 4.170 0.000 0.000 0.294 133 I C 0.771 176.910 176.117 0.036 0.000 1.210 133 I CA 0.960 62.288 61.300 0.046 0.000 1.430 133 I CB 0.037 38.059 38.000 0.037 0.000 1.356 133 I HN 0.219 nan 8.210 nan 0.000 0.563 134 I N 7.219 127.808 120.570 0.031 0.000 2.436 134 I HA 0.225 4.395 4.170 0.000 0.000 0.289 134 I C 0.215 176.344 176.117 0.020 0.000 1.010 134 I CA -0.390 60.927 61.300 0.028 0.000 1.098 134 I CB 1.859 39.873 38.000 0.024 0.000 1.266 134 I HN 0.627 nan 8.210 nan 0.000 0.434 135 Q N 1.778 121.591 119.800 0.021 0.000 2.140 135 Q HA 0.100 4.440 4.340 0.000 0.000 0.227 135 Q C -0.268 175.743 176.000 0.018 0.000 0.798 135 Q CA -0.384 55.429 55.803 0.018 0.000 0.987 135 Q CB 1.059 29.808 28.738 0.018 0.000 1.161 135 Q HN 0.608 nan 8.270 nan 0.000 0.480 136 D N 1.826 122.240 120.400 0.023 0.000 2.419 136 D HA -0.097 4.543 4.640 0.000 0.000 0.236 136 D C 0.983 177.291 176.300 0.013 0.000 1.165 136 D CA 0.611 54.627 54.000 0.026 0.000 0.882 136 D CB 1.066 41.891 40.800 0.040 0.000 1.201 136 D HN 0.010 nan 8.370 nan 0.000 0.443 137 K N 2.197 122.604 120.400 0.012 0.000 2.001 137 K HA -0.181 4.139 4.320 0.000 0.000 0.208 137 K C 1.121 177.718 176.600 -0.006 0.000 1.048 137 K CA 1.212 57.502 56.287 0.004 0.000 0.932 137 K CB -0.049 32.456 32.500 0.007 0.000 0.715 137 K HN 0.353 nan 8.250 nan 0.000 0.437 138 E N -0.300 119.893 120.200 -0.011 0.000 2.511 138 E HA 0.091 4.441 4.350 0.000 0.000 0.196 138 E C 0.419 176.989 176.600 -0.050 0.000 1.066 138 E CA 0.637 57.017 56.400 -0.033 0.000 0.871 138 E CB 0.295 29.967 29.700 -0.046 0.000 0.863 138 E HN 0.624 nan 8.360 nan 0.000 0.520 139 G N 1.231 110.011 108.800 -0.032 0.000 2.326 139 G HA2 -0.273 3.687 3.960 0.000 0.000 0.286 139 G HA3 -0.273 3.687 3.960 0.000 0.000 0.286 139 G C 0.261 175.127 174.900 -0.057 0.000 1.096 139 G CA 0.411 45.490 45.100 -0.034 0.000 1.003 139 G HN 0.250 nan 8.290 nan 0.000 0.503 140 N N 0.087 118.765 118.700 -0.038 0.000 2.529 140 N HA 0.294 5.034 4.740 0.000 0.000 0.231 140 N C 1.296 176.899 175.510 0.154 0.000 1.072 140 N CA 1.044 54.068 53.050 -0.043 0.000 0.854 140 N CB 0.059 38.359 38.487 -0.312 0.000 1.465 140 N HN 1.729 nan 8.380 nan 0.000 0.452 141 G N 2.056 110.949 108.800 0.155 0.000 3.116 141 G HA2 -0.181 3.779 3.960 0.000 0.000 0.685 141 G HA3 -0.181 3.779 3.960 0.000 0.000 0.685 141 G C -0.022 174.961 174.900 0.137 0.000 1.327 141 G CA -0.094 45.081 45.100 0.125 0.000 1.107 141 G HN 0.429 nan 8.290 nan 0.000 0.591 142 V N 1.647 121.598 119.914 0.061 0.000 4.254 142 V HA -0.212 3.908 4.120 0.000 0.000 0.486 142 V C 0.965 177.007 176.094 -0.086 0.000 0.683 142 V CA 1.224 63.519 62.300 -0.008 0.000 1.904 142 V CB -0.615 31.196 31.823 -0.020 0.000 2.271 142 V HN 2.104 nan 8.190 nan 0.000 0.503 143 L N 6.863 127.973 121.223 -0.188 0.000 2.454 143 L HA 0.321 4.661 4.340 0.000 0.000 0.284 143 L C 1.074 177.769 176.870 -0.291 0.000 1.139 143 L CA 0.534 55.111 54.840 -0.439 0.000 0.911 143 L CB -0.005 41.805 42.059 -0.415 0.000 1.262 143 L HN 0.560 nan 8.230 nan 0.000 0.453 144 I N 3.028 123.446 120.570 -0.253 0.000 2.127 144 I HA -0.214 3.956 4.170 0.000 0.000 0.241 144 I C 0.982 176.985 176.117 -0.190 0.000 1.075 144 I CA 1.682 62.879 61.300 -0.171 0.000 1.334 144 I CB 0.003 37.932 38.000 -0.119 0.000 1.040 144 I HN 0.813 nan 8.210 nan 0.000 0.405 145 C N -0.412 118.762 119.300 -0.210 0.000 3.289 145 C HA 0.350 4.810 4.460 0.000 0.000 0.354 145 C C -1.264 173.630 174.990 -0.160 0.000 1.201 145 C CA -1.153 57.748 59.018 -0.194 0.000 1.199 145 C CB 1.034 28.661 27.740 -0.187 0.000 1.511 145 C HN 0.206 nan 8.230 nan 0.000 0.506 146 K N 2.715 123.034 120.400 -0.134 0.000 2.185 146 K HA 0.950 5.270 4.320 0.000 0.000 0.240 146 K C -0.670 175.896 176.600 -0.056 0.000 0.983 146 K CA -0.596 55.641 56.287 -0.084 0.000 0.873 146 K CB 1.580 34.037 32.500 -0.072 0.000 1.118 146 K HN 0.804 nan 8.250 nan 0.000 0.441 147 L N -2.658 118.552 121.223 -0.021 0.000 2.600 147 L HA 0.575 4.915 4.340 0.000 0.000 0.257 147 L C -0.111 176.769 176.870 0.017 0.000 1.048 147 L CA -1.276 53.562 54.840 -0.004 0.000 0.869 147 L CB 1.800 43.864 42.059 0.008 0.000 1.482 147 L HN 0.560 nan 8.230 nan 0.000 0.408 148 R N 0.316 120.831 120.500 0.025 0.000 1.996 148 R HA 0.401 4.741 4.340 0.000 0.000 0.120 148 R C 1.140 177.469 176.300 0.049 0.000 1.829 148 R CA -0.363 55.756 56.100 0.031 0.000 1.637 148 R CB 0.300 30.613 30.300 0.021 0.000 1.313 148 R HN 0.751 nan 8.270 nan 0.000 0.487 149 K N -0.439 119.991 120.400 0.049 0.000 2.001 149 K HA -0.045 4.275 4.320 0.000 0.000 0.221 149 K C 1.077 177.744 176.600 0.112 0.000 0.991 149 K CA 1.393 57.715 56.287 0.057 0.000 1.047 149 K CB -0.756 31.773 32.500 0.049 0.000 0.867 149 K HN 0.532 nan 8.250 nan 0.000 0.469 150 G N 1.930 110.822 108.800 0.154 0.000 4.198 150 G HA2 0.094 4.054 3.960 0.000 0.000 0.282 150 G HA3 0.094 4.054 3.960 0.000 0.000 0.282 150 G C -0.632 174.418 174.900 0.250 0.000 1.262 150 G CA -0.220 45.082 45.100 0.336 0.000 1.473 150 G HN 0.236 nan 8.290 nan 0.000 0.624 151 Q N 0.706 120.610 119.800 0.174 0.000 2.303 151 Q HA 0.297 4.638 4.340 0.000 0.000 0.257 151 Q C -0.422 175.548 176.000 -0.050 0.000 0.941 151 Q CA -0.144 55.681 55.803 0.037 0.000 0.931 151 Q CB 2.317 31.073 28.738 0.029 0.000 1.215 151 Q HN 0.549 nan 8.270 nan 0.000 0.437 152 E N 2.028 122.095 120.200 -0.221 0.000 2.254 152 E HA 0.606 4.956 4.350 0.000 0.000 0.258 152 E C -1.468 175.024 176.600 -0.180 0.000 1.033 152 E CA -0.933 55.252 56.400 -0.359 0.000 0.893 152 E CB 1.128 30.467 29.700 -0.602 0.000 1.204 152 E HN 0.300 nan 8.360 nan 0.000 0.425 153 L N 1.858 122.989 121.223 -0.154 0.000 2.811 153 L HA 0.302 4.642 4.340 0.000 0.000 0.251 153 L C -1.935 174.893 176.870 -0.070 0.000 0.971 153 L CA -0.063 54.723 54.840 -0.091 0.000 0.990 153 L CB 0.958 42.979 42.059 -0.063 0.000 1.320 153 L HN 0.340 nan 8.230 nan 0.000 0.473 154 K N 6.004 126.365 120.400 -0.066 0.000 2.425 154 K HA 0.698 5.018 4.320 0.000 0.000 0.259 154 K C -0.999 175.586 176.600 -0.025 0.000 0.978 154 K CA -0.564 55.697 56.287 -0.043 0.000 0.883 154 K CB 1.905 34.376 32.500 -0.048 0.000 1.110 154 K HN 0.514 nan 8.250 nan 0.000 0.436 155 L N 0.503 121.718 121.223 -0.013 0.000 2.343 155 L HA 0.672 5.012 4.340 0.000 0.000 0.264 155 L C -0.021 176.852 176.870 0.006 0.000 1.050 155 L CA -1.006 53.832 54.840 -0.003 0.000 0.956 155 L CB 1.792 43.851 42.059 -0.001 0.000 1.576 155 L HN 0.419 nan 8.230 nan 0.000 0.521 156 T N -0.117 114.445 114.554 0.014 0.000 3.767 156 T HA 0.310 4.660 4.350 0.000 0.000 0.360 156 T C -1.125 173.594 174.700 0.031 0.000 1.181 156 T CA -0.507 61.607 62.100 0.023 0.000 1.110 156 T CB 0.896 69.782 68.868 0.029 0.000 1.201 156 T HN 0.555 nan 8.240 nan 0.000 0.474 157 C N 2.229 121.547 119.300 0.029 0.000 2.505 157 C HA 0.954 5.415 4.460 0.000 0.000 0.358 157 C C -0.158 174.859 174.990 0.045 0.000 1.226 157 C CA -0.726 58.312 59.018 0.035 0.000 1.900 157 C CB 1.385 29.137 27.740 0.020 0.000 2.306 157 C HN 0.732 nan 8.230 nan 0.000 0.512 158 V N 1.422 121.371 119.914 0.059 0.000 2.498 158 V HA 0.597 4.717 4.120 0.000 0.000 0.283 158 V C 0.108 176.244 176.094 0.069 0.000 1.015 158 V CA -0.243 62.095 62.300 0.063 0.000 0.867 158 V CB 0.797 32.713 31.823 0.155 0.000 1.025 158 V HN 1.106 nan 8.190 nan 0.000 0.441 159 A N 5.040 127.884 122.820 0.040 0.000 2.310 159 A HA 0.872 5.192 4.320 0.000 0.000 0.299 159 A C -0.005 177.641 177.584 0.102 0.000 1.147 159 A CA -0.350 51.735 52.037 0.080 0.000 0.818 159 A CB 0.884 19.913 19.000 0.048 0.000 1.096 159 A HN 0.811 nan 8.150 nan 0.000 0.495 160 K N 1.045 121.569 120.400 0.207 0.000 2.261 160 K HA 0.422 4.742 4.320 0.000 0.000 0.242 160 K C 0.180 176.891 176.600 0.185 0.000 1.083 160 K CA -0.942 55.443 56.287 0.164 0.000 0.880 160 K CB 1.548 34.156 32.500 0.179 0.000 1.353 160 K HN 0.668 nan 8.250 nan 0.000 0.486 161 K N -0.000 120.379 120.400 -0.034 0.000 3.045 161 K HA 0.233 4.553 4.320 0.000 0.000 0.355 161 K C -0.069 176.252 176.600 -0.466 0.000 1.033 161 K CA 1.237 57.375 56.287 -0.248 0.000 1.253 161 K CB -0.280 31.805 32.500 -0.692 0.000 1.198 161 K HN 0.774 nan 8.250 nan 0.000 0.487 162 G N -0.175 108.232 108.800 -0.654 0.000 2.674 162 G HA2 0.042 4.002 3.960 0.000 0.000 0.686 162 G HA3 0.042 4.002 3.960 0.000 0.000 0.686 162 G C -0.806 173.485 174.900 -1.016 0.000 1.195 162 G CA -0.348 43.888 45.100 -1.441 0.000 0.776 162 G HN 0.723 nan 8.290 nan 0.000 0.654 163 I N -1.252 119.006 120.570 -0.520 0.000 3.294 163 I HA 0.867 5.037 4.170 0.000 0.000 0.311 163 I C 1.332 177.583 176.117 0.223 0.000 1.111 163 I CA -0.748 60.541 61.300 -0.018 0.000 0.976 163 I CB 1.278 39.274 38.000 -0.006 0.000 1.260 163 I HN 1.305 nan 8.210 nan 0.000 0.474 164 A N 1.515 124.455 122.820 0.200 0.000 1.865 164 A HA -0.154 4.166 4.320 0.000 0.000 0.217 164 A C 2.148 179.840 177.584 0.180 0.000 1.191 164 A CA 2.162 54.318 52.037 0.199 0.000 0.623 164 A CB -0.938 18.131 19.000 0.116 0.000 0.826 164 A HN 0.852 nan 8.150 nan 0.000 0.444 165 K N -0.650 119.816 120.400 0.109 0.000 2.077 165 K HA -0.236 4.084 4.320 0.000 0.000 0.213 165 K C 2.084 178.761 176.600 0.128 0.000 1.051 165 K CA 1.745 58.083 56.287 0.085 0.000 0.929 165 K CB -0.240 32.280 32.500 0.034 0.000 0.715 165 K HN 0.530 nan 8.250 nan 0.000 0.451 166 E N -0.404 119.886 120.200 0.149 0.000 2.077 166 E HA -0.113 4.237 4.350 0.000 0.000 0.193 166 E C 0.534 177.385 176.600 0.417 0.000 0.989 166 E CA 1.158 57.683 56.400 0.208 0.000 0.800 166 E CB 0.172 29.921 29.700 0.081 0.000 0.746 166 E HN 0.389 nan 8.360 nan 0.000 0.452 167 H N -4.065 115.245 119.070 0.399 0.000 2.917 167 H HA 0.312 4.868 4.556 0.000 0.000 0.299 167 H C -0.391 175.076 175.328 0.232 0.000 1.418 167 H CA 0.151 56.369 56.048 0.283 0.000 1.138 167 H CB 1.281 31.167 29.762 0.207 0.000 1.830 167 H HN -0.069 nan 8.280 nan 0.000 0.514 168 A N 1.312 123.987 122.820 -0.242 0.000 2.030 168 A HA -0.047 4.273 4.320 0.000 0.000 0.215 168 A C 1.953 179.375 177.584 -0.270 0.000 1.164 168 A CA 0.835 52.746 52.037 -0.210 0.000 0.697 168 A CB -0.408 18.459 19.000 -0.221 0.000 0.827 168 A HN 0.680 nan 8.150 nan 0.000 0.457 169 K N -1.246 118.812 120.400 -0.571 0.000 2.218 169 K HA -0.194 4.126 4.320 0.000 0.000 0.205 169 K C 1.125 177.545 176.600 -0.300 0.000 1.046 169 K CA 1.415 57.449 56.287 -0.423 0.000 0.933 169 K CB -0.300 31.912 32.500 -0.480 0.000 0.728 169 K HN 0.605 nan 8.250 nan 0.000 0.454 170 W N 2.418 123.715 121.300 -0.006 0.000 3.256 170 W HA 0.243 4.903 4.660 0.000 0.000 0.269 170 W C 0.578 177.101 176.519 0.007 0.000 1.310 170 W CA 0.071 57.430 57.345 0.022 0.000 1.673 170 W CB -0.452 29.044 29.460 0.060 0.000 1.115 170 W HN 0.140 nan 8.180 nan 0.000 0.686 171 G N 2.066 110.948 108.800 0.138 0.000 2.442 171 G HA2 0.206 4.166 3.960 0.000 0.000 0.249 171 G HA3 0.206 4.166 3.960 0.000 0.000 0.249 171 G C -1.533 173.409 174.900 0.071 0.000 1.263 171 G CA -0.486 44.670 45.100 0.094 0.000 0.846 171 G HN -0.075 nan 8.290 nan 0.000 0.555 172 P HA 0.205 nan 4.420 nan 0.000 0.286 172 P C 1.272 178.598 177.300 0.043 0.000 1.269 172 P CA 0.517 63.650 63.100 0.056 0.000 0.908 172 P CB 1.164 32.903 31.700 0.065 0.000 1.395 173 A N 1.994 124.839 122.820 0.042 0.000 1.861 173 A HA 0.485 4.805 4.320 0.000 0.000 0.214 173 A C 0.944 178.545 177.584 0.029 0.000 1.322 173 A CA 1.476 53.536 52.037 0.039 0.000 0.601 173 A CB -1.482 17.541 19.000 0.038 0.000 0.966 173 A HN 0.330 nan 8.150 nan 0.000 0.471 174 A N -2.432 120.401 122.820 0.021 0.000 1.836 174 A HA 0.497 4.817 4.320 0.000 0.000 0.291 174 A C 0.751 178.345 177.584 0.017 0.000 1.178 174 A CA 0.536 52.581 52.037 0.013 0.000 0.617 174 A CB -2.057 16.949 19.000 0.009 0.000 1.606 174 A HN 2.758 nan 8.150 nan 0.000 0.267 175 A N 0.933 123.762 122.820 0.015 0.000 2.435 175 A HA 0.203 4.523 4.320 0.000 0.000 0.686 175 A C -0.184 177.416 177.584 0.026 0.000 0.138 175 A CA 0.769 52.817 52.037 0.018 0.000 0.025 175 A CB -1.057 17.953 19.000 0.018 0.000 3.974 175 A HN 2.209 nan 8.150 nan 0.000 0.548 176 I N 2.562 123.151 120.570 0.031 0.000 2.598 176 I HA 0.130 4.300 4.170 0.000 0.000 0.277 176 I C 0.244 176.403 176.117 0.070 0.000 1.179 176 I CA -0.395 60.931 61.300 0.044 0.000 1.081 176 I CB 1.499 39.526 38.000 0.043 0.000 1.272 176 I HN 0.855 nan 8.210 nan 0.000 0.471 177 E N 5.360 125.593 120.200 0.055 0.000 2.413 177 E HA 0.212 4.562 4.350 0.000 0.000 0.263 177 E C -1.148 175.546 176.600 0.157 0.000 1.015 177 E CA 0.524 56.971 56.400 0.077 0.000 0.916 177 E CB 1.387 31.100 29.700 0.021 0.000 0.947 177 E HN 0.336 nan 8.360 nan 0.000 0.440 178 F N 1.606 121.560 119.950 0.006 0.000 2.623 178 F HA 0.267 4.794 4.527 0.000 0.000 0.323 178 F C -0.755 175.119 175.800 0.123 0.000 1.158 178 F CA -0.331 57.698 58.000 0.047 0.000 1.030 178 F CB 1.624 40.642 39.000 0.031 0.000 1.280 178 F HN 0.505 nan 8.300 nan 0.000 0.474 179 E N 4.237 124.354 120.200 -0.137 0.000 2.454 179 E HA 0.597 4.947 4.350 0.000 0.000 0.279 179 E C -2.106 174.607 176.600 0.189 0.000 1.029 179 E CA -0.799 55.642 56.400 0.069 0.000 0.831 179 E CB 2.956 32.690 29.700 0.056 0.000 1.405 179 E HN 0.601 nan 8.360 nan 0.000 0.463 180 Y N 0.118 120.480 120.300 0.104 0.000 2.452 180 Y HA 0.339 4.889 4.550 0.000 0.000 0.323 180 Y C -0.933 175.021 175.900 0.090 0.000 1.244 180 Y CA -0.517 57.651 58.100 0.113 0.000 1.158 180 Y CB 0.643 39.190 38.460 0.144 0.000 1.332 180 Y HN 0.612 nan 8.280 nan 0.000 0.456 181 D N 3.111 123.584 120.400 0.122 0.000 2.835 181 D HA -0.142 4.498 4.640 0.000 0.000 0.230 181 D C -1.366 174.910 176.300 -0.040 0.000 1.130 181 D CA 1.183 55.217 54.000 0.058 0.000 0.738 181 D CB -0.186 40.641 40.800 0.045 0.000 1.090 181 D HN 0.557 nan 8.370 nan 0.000 0.433 182 P HA -0.215 nan 4.420 nan 0.000 0.221 182 P C 0.428 177.546 177.300 -0.303 0.000 1.153 182 P CA 1.585 64.510 63.100 -0.292 0.000 0.858 182 P CB -0.259 31.152 31.700 -0.482 0.000 0.783 183 W N 1.323 122.616 121.300 -0.011 0.000 2.060 183 W HA 0.298 4.958 4.660 0.000 0.000 0.347 183 W C 0.622 177.161 176.519 0.034 0.000 0.831 183 W CA -0.988 56.360 57.345 0.005 0.000 1.590 183 W CB -0.849 28.612 29.460 0.002 0.000 1.737 183 W HN -0.128 nan 8.180 nan 0.000 0.329 184 N N 2.965 121.790 118.700 0.209 0.000 2.408 184 N HA -0.224 4.516 4.740 0.000 0.000 0.272 184 N C 0.937 176.561 175.510 0.190 0.000 1.249 184 N CA 0.867 54.026 53.050 0.182 0.000 1.017 184 N CB 0.292 38.959 38.487 0.299 0.000 1.289 184 N HN 0.486 nan 8.380 nan 0.000 0.535 185 K N 1.131 121.635 120.400 0.172 0.000 2.356 185 K HA 0.014 4.334 4.320 0.000 0.000 0.195 185 K C 0.964 177.719 176.600 0.259 0.000 1.037 185 K CA 0.431 56.836 56.287 0.197 0.000 1.014 185 K CB 0.459 33.049 32.500 0.151 0.000 0.815 185 K HN 0.254 nan 8.250 nan 0.000 0.507 186 L N 0.564 121.875 121.223 0.146 0.000 2.640 186 L HA 0.123 4.463 4.340 0.000 0.000 0.230 186 L C 0.182 177.199 176.870 0.245 0.000 1.123 186 L CA 0.441 55.368 54.840 0.145 0.000 0.900 186 L CB 0.087 41.924 42.059 -0.370 0.000 1.146 186 L HN -0.043 nan 8.230 nan 0.000 0.484 187 K N -0.576 119.917 120.400 0.154 0.000 3.160 187 K HA -0.279 4.041 4.320 0.000 0.000 0.280 187 K C 0.811 177.512 176.600 0.168 0.000 1.154 187 K CA 0.740 57.072 56.287 0.075 0.000 0.822 187 K CB -2.524 29.890 32.500 -0.143 0.000 1.239 187 K HN 0.538 nan 8.250 nan 0.000 0.489 188 H N -0.674 118.440 119.070 0.072 0.000 2.567 188 H HA -0.001 4.555 4.556 0.000 0.000 0.276 188 H C 0.467 175.770 175.328 -0.041 0.000 1.016 188 H CA 0.848 56.932 56.048 0.060 0.000 1.186 188 H CB 0.539 30.389 29.762 0.146 0.000 1.351 188 H HN 0.219 nan 8.280 nan 0.000 0.605 189 T N -0.806 113.747 114.554 -0.002 0.000 2.812 189 T HA 0.192 4.542 4.350 0.000 0.000 0.294 189 T C -1.189 173.408 174.700 -0.172 0.000 1.159 189 T CA -0.858 61.127 62.100 -0.192 0.000 1.008 189 T CB 2.556 71.131 68.868 -0.488 0.000 1.289 189 T HN 0.077 nan 8.240 nan 0.000 0.514 190 D N 0.467 120.735 120.400 -0.219 0.000 2.472 190 D HA 0.312 4.952 4.640 0.000 0.000 0.248 190 D C -1.121 175.145 176.300 -0.056 0.000 1.271 190 D CA -0.382 53.574 54.000 -0.073 0.000 0.888 190 D CB -0.055 40.728 40.800 -0.027 0.000 1.337 190 D HN 0.362 nan 8.370 nan 0.000 0.526 191 Y N 0.977 121.258 120.300 -0.032 0.000 2.987 191 Y HA -0.001 4.549 4.550 0.000 0.000 0.339 191 Y C 0.615 176.660 175.900 0.242 0.000 1.272 191 Y CA 0.266 58.376 58.100 0.016 0.000 1.562 191 Y CB 0.389 38.832 38.460 -0.029 0.000 1.253 191 Y HN 0.432 nan 8.280 nan 0.000 0.604 192 W N 6.742 128.258 121.300 0.360 0.000 2.365 192 W HA 0.499 5.159 4.660 0.000 0.000 0.316 192 W C -1.386 175.353 176.519 0.366 0.000 1.164 192 W CA -0.850 56.611 57.345 0.194 0.000 1.204 192 W CB 0.545 30.144 29.460 0.231 0.000 1.213 192 W HN 0.452 nan 8.180 nan 0.000 0.539 193 Y N 1.849 122.169 120.300 0.032 0.000 2.670 193 Y HA 0.482 5.032 4.550 0.000 0.000 0.334 193 Y C 0.056 175.618 175.900 -0.564 0.000 1.185 193 Y CA -1.795 56.277 58.100 -0.046 0.000 1.053 193 Y CB 0.999 39.532 38.460 0.122 0.000 1.298 193 Y HN 0.518 nan 8.280 nan 0.000 0.459 194 E N -0.257 119.973 120.200 0.049 0.000 2.152 194 E HA 0.049 4.400 4.350 0.000 0.000 0.195 194 E C 0.673 177.314 176.600 0.068 0.000 0.934 194 E CA 0.806 57.178 56.400 -0.046 0.000 0.869 194 E CB 0.344 30.047 29.700 0.005 0.000 0.842 194 E HN 0.730 nan 8.360 nan 0.000 0.472 195 Q N -0.213 119.597 119.800 0.016 0.000 2.612 195 Q HA 0.155 4.495 4.340 0.000 0.000 0.193 195 Q C -0.494 175.314 176.000 -0.321 0.000 0.828 195 Q CA 0.475 56.214 55.803 -0.106 0.000 0.851 195 Q CB 0.900 29.604 28.738 -0.057 0.000 1.178 195 Q HN -0.056 nan 8.270 nan 0.000 0.634 196 D N -0.815 119.459 120.400 -0.210 0.000 2.505 196 D HA 0.259 4.899 4.640 0.000 0.000 0.249 196 D C 0.175 176.422 176.300 -0.089 0.000 1.082 196 D CA -0.048 53.801 54.000 -0.251 0.000 0.839 196 D CB 1.902 42.628 40.800 -0.123 0.000 1.317 196 D HN 0.150 nan 8.370 nan 0.000 0.497 197 S N 2.837 118.481 115.700 -0.093 0.000 2.404 197 S HA -0.180 4.291 4.470 0.000 0.000 0.216 197 S C 2.161 176.834 174.600 0.122 0.000 1.039 197 S CA 1.222 59.541 58.200 0.199 0.000 1.062 197 S CB -0.800 62.504 63.200 0.173 0.000 1.046 197 S HN 0.692 nan 8.310 nan 0.000 0.415 198 A N 2.275 125.102 122.820 0.011 0.000 1.929 198 A HA -0.331 3.989 4.320 0.000 0.000 0.221 198 A C 2.126 179.737 177.584 0.045 0.000 1.211 198 A CA 2.500 54.541 52.037 0.007 0.000 0.657 198 A CB -0.902 18.107 19.000 0.015 0.000 0.827 198 A HN 0.596 nan 8.150 nan 0.000 0.462 199 K N -0.925 119.496 120.400 0.036 0.000 2.057 199 K HA -0.116 4.204 4.320 0.000 0.000 0.206 199 K C 2.039 178.666 176.600 0.045 0.000 1.050 199 K CA 1.652 57.958 56.287 0.032 0.000 0.935 199 K CB -0.159 32.347 32.500 0.009 0.000 0.715 199 K HN 0.646 nan 8.250 nan 0.000 0.439 200 E N -0.755 119.487 120.200 0.070 0.000 2.158 200 E HA -0.071 4.279 4.350 0.000 0.000 0.191 200 E C -0.315 176.281 176.600 -0.007 0.000 0.982 200 E CA 0.480 56.900 56.400 0.033 0.000 0.823 200 E CB 0.180 29.920 29.700 0.066 0.000 0.766 200 E HN 0.240 nan 8.360 nan 0.000 0.468 201 W N 2.179 123.502 121.300 0.039 0.000 2.316 201 W HA 0.267 4.927 4.660 0.000 0.000 0.339 201 W C -2.002 174.494 176.519 -0.039 0.000 1.002 201 W CA -2.431 54.927 57.345 0.022 0.000 1.465 201 W CB 0.684 30.143 29.460 -0.003 0.000 1.300 201 W HN -0.099 nan 8.180 nan 0.000 0.378 202 P HA -0.216 nan 4.420 nan 0.000 0.266 202 P C -0.530 176.809 177.300 0.065 0.000 1.162 202 P CA 0.598 63.773 63.100 0.125 0.000 0.758 202 P CB 0.558 32.328 31.700 0.117 0.000 0.774 203 Q N 2.118 121.901 119.800 -0.028 0.000 2.256 203 Q HA 0.367 4.707 4.340 0.000 0.000 0.254 203 Q C -0.131 175.768 176.000 -0.169 0.000 0.916 203 Q CA -0.647 55.059 55.803 -0.162 0.000 0.932 203 Q CB 0.653 29.307 28.738 -0.141 0.000 1.207 203 Q HN 0.583 nan 8.270 nan 0.000 0.426 204 S N 2.825 118.371 115.700 -0.257 0.000 2.603 204 S HA 0.128 4.598 4.470 0.000 0.000 0.268 204 S C 0.855 175.329 174.600 -0.210 0.000 1.317 204 S CA -0.484 57.592 58.200 -0.207 0.000 1.012 204 S CB 1.449 64.507 63.200 -0.235 0.000 0.926 204 S HN 0.897 nan 8.310 nan 0.000 0.539 205 K N 1.205 121.519 120.400 -0.144 0.000 2.063 205 K HA -0.174 4.146 4.320 0.000 0.000 0.208 205 K C 1.375 177.895 176.600 -0.133 0.000 1.048 205 K CA 1.625 57.857 56.287 -0.092 0.000 0.928 205 K CB -0.438 32.031 32.500 -0.051 0.000 0.713 205 K HN 0.656 nan 8.250 nan 0.000 0.442 206 N N 0.888 119.404 118.700 -0.306 0.000 2.503 206 N HA -0.162 4.578 4.740 0.000 0.000 0.189 206 N C 1.591 176.857 175.510 -0.407 0.000 1.048 206 N CA 0.892 53.609 53.050 -0.554 0.000 0.905 206 N CB -0.552 37.320 38.487 -1.025 0.000 0.951 206 N HN 0.325 nan 8.380 nan 0.000 0.446 207 C N 1.100 120.178 119.300 -0.371 0.000 2.413 207 C HA -0.111 4.349 4.460 0.000 0.000 0.277 207 C C 2.363 177.427 174.990 0.123 0.000 1.265 207 C CA 0.426 59.173 59.018 -0.451 0.000 1.752 207 C CB -0.787 26.496 27.740 -0.762 0.000 1.998 207 C HN 0.530 nan 8.230 nan 0.000 0.489 208 E N -0.043 120.236 120.200 0.132 0.000 2.002 208 E HA -0.230 4.120 4.350 0.000 0.000 0.205 208 E C 1.448 178.169 176.600 0.201 0.000 1.020 208 E CA 1.621 58.123 56.400 0.169 0.000 0.856 208 E CB -0.528 29.210 29.700 0.064 0.000 0.788 208 E HN 0.691 nan 8.360 nan 0.000 0.477 209 Y N 1.128 121.442 120.300 0.024 0.000 2.890 209 Y HA -0.082 4.468 4.550 0.000 0.000 0.289 209 Y C 0.400 176.380 175.900 0.133 0.000 1.164 209 Y CA 0.764 58.910 58.100 0.077 0.000 1.538 209 Y CB -0.680 37.847 38.460 0.113 0.000 0.963 209 Y HN 0.076 nan 8.280 nan 0.000 0.597 210 E N -0.227 120.151 120.200 0.297 0.000 2.321 210 E HA 0.138 4.488 4.350 0.000 0.000 0.278 210 E C -1.276 175.499 176.600 0.292 0.000 0.902 210 E CA -0.837 55.740 56.400 0.295 0.000 0.758 210 E CB 1.235 31.132 29.700 0.329 0.000 1.213 210 E HN -0.005 nan 8.360 nan 0.000 0.426 211 D N 4.514 124.994 120.400 0.133 0.000 2.487 211 D HA 0.082 4.722 4.640 0.000 0.000 0.243 211 D C -2.167 173.981 176.300 -0.253 0.000 1.154 211 D CA -0.686 53.303 54.000 -0.020 0.000 0.876 211 D CB 0.695 41.471 40.800 -0.039 0.000 1.161 211 D HN 0.161 nan 8.370 nan 0.000 0.478 212 P HA -0.022 nan 4.420 nan 0.000 0.270 212 P C -1.479 175.426 177.300 -0.659 0.000 1.227 212 P CA -0.781 61.644 63.100 -1.124 0.000 0.788 212 P CB 0.188 31.361 31.700 -0.877 0.000 0.926 213 P HA -0.315 nan 4.420 nan 0.000 0.205 213 P C -0.307 176.882 177.300 -0.185 0.000 1.164 213 P CA 1.624 64.563 63.100 -0.269 0.000 0.938 213 P CB -0.193 31.400 31.700 -0.179 0.000 0.777 214 N N -0.565 118.030 118.700 -0.176 0.000 2.593 214 N HA -0.089 4.651 4.740 0.000 0.000 0.269 214 N C 0.531 175.999 175.510 -0.070 0.000 1.356 214 N CA 0.611 53.590 53.050 -0.119 0.000 0.884 214 N CB -1.021 37.400 38.487 -0.110 0.000 0.913 214 N HN 0.201 nan 8.380 nan 0.000 0.497 215 E N 2.095 122.262 120.200 -0.055 0.000 2.020 215 E HA -0.256 4.094 4.350 0.000 0.000 0.229 215 E C 1.910 178.502 176.600 -0.014 0.000 1.022 215 E CA 2.213 58.597 56.400 -0.026 0.000 0.903 215 E CB -0.715 28.971 29.700 -0.023 0.000 0.812 215 E HN 0.769 nan 8.360 nan 0.000 0.529 216 G N 2.725 111.516 108.800 -0.016 0.000 3.135 216 G HA2 -0.403 3.557 3.960 0.000 0.000 0.315 216 G HA3 -0.403 3.557 3.960 0.000 0.000 0.315 216 G C 0.130 175.028 174.900 -0.003 0.000 1.187 216 G CA 1.617 46.711 45.100 -0.010 0.000 1.089 216 G HN 0.438 nan 8.290 nan 0.000 0.972 217 D N 2.385 122.778 120.400 -0.012 0.000 2.667 217 D HA 0.146 4.786 4.640 0.000 0.000 0.226 217 D C -1.752 174.557 176.300 0.014 0.000 1.137 217 D CA -0.053 53.939 54.000 -0.012 0.000 0.855 217 D CB -0.152 40.630 40.800 -0.029 0.000 1.194 217 D HN 0.195 nan 8.370 nan 0.000 0.492 218 P HA 0.164 nan 4.420 nan 0.000 0.297 218 P C -0.338 177.017 177.300 0.093 0.000 1.303 218 P CA -0.693 62.441 63.100 0.057 0.000 0.753 218 P CB 0.332 32.051 31.700 0.032 0.000 1.281 219 F N 1.069 121.019 119.950 0.000 0.000 2.445 219 F HA 0.176 4.703 4.527 0.000 0.000 0.359 219 F C 0.311 176.066 175.800 -0.075 0.000 1.101 219 F CA -1.058 56.946 58.000 0.007 0.000 1.177 219 F CB -0.303 38.742 39.000 0.075 0.000 1.110 219 F HN 0.076 nan 8.300 nan 0.000 0.522 220 D N 6.292 126.264 120.400 -0.712 0.000 2.416 220 D HA -0.028 4.613 4.640 0.000 0.000 0.240 220 D C 0.693 176.297 176.300 -1.160 0.000 1.250 220 D CA -0.017 53.506 54.000 -0.795 0.000 0.967 220 D CB -0.132 40.410 40.800 -0.431 0.000 1.059 220 D HN 0.550 nan 8.370 nan 0.000 0.512 221 Y N 2.215 121.988 120.300 -0.879 0.000 2.263 221 Y HA 0.087 4.637 4.550 0.000 0.000 0.292 221 Y C 1.735 177.485 175.900 -0.250 0.000 1.130 221 Y CA 0.662 58.392 58.100 -0.618 0.000 1.179 221 Y CB -0.605 37.752 38.460 -0.172 0.000 0.998 221 Y HN 0.090 nan 8.280 nan 0.000 0.532 222 K N 1.273 121.696 120.400 0.039 0.000 2.442 222 K HA 0.104 4.424 4.320 0.000 0.000 0.198 222 K C 0.855 177.451 176.600 -0.007 0.000 1.044 222 K CA 0.520 56.870 56.287 0.104 0.000 0.948 222 K CB -0.298 32.227 32.500 0.041 0.000 0.762 222 K HN 0.365 nan 8.250 nan 0.000 0.472 223 A N 2.495 125.252 122.820 -0.105 0.000 2.618 223 A HA -0.043 4.277 4.320 0.000 0.000 0.293 223 A C 0.311 177.898 177.584 0.004 0.000 1.413 223 A CA 0.128 52.120 52.037 -0.076 0.000 1.074 223 A CB -0.248 18.668 19.000 -0.139 0.000 1.087 223 A HN 0.277 nan 8.150 nan 0.000 0.553 224 Q N 1.014 120.833 119.800 0.031 0.000 2.696 224 Q HA 0.470 4.810 4.340 0.000 0.000 0.305 224 Q C 0.297 176.334 176.000 0.061 0.000 1.153 224 Q CA 0.659 56.505 55.803 0.073 0.000 0.862 224 Q CB 0.209 28.987 28.738 0.067 0.000 3.939 224 Q HN 0.980 nan 8.270 nan 0.000 0.458 225 A N 0.941 123.800 122.820 0.066 0.000 2.550 225 A HA 0.339 4.659 4.320 0.000 0.000 0.282 225 A C -1.634 175.907 177.584 -0.072 0.000 1.071 225 A CA -0.787 51.262 52.037 0.020 0.000 0.838 225 A CB 0.814 19.865 19.000 0.085 0.000 1.361 225 A HN 0.495 nan 8.150 nan 0.000 0.408 226 D N 0.886 121.147 120.400 -0.233 0.000 2.467 226 D HA 0.722 5.362 4.640 0.000 0.000 0.245 226 D C -0.704 175.138 176.300 -0.763 0.000 1.038 226 D CA -0.089 53.677 54.000 -0.389 0.000 1.038 226 D CB 1.546 42.256 40.800 -0.150 0.000 1.278 226 D HN 0.545 nan 8.370 nan 0.000 0.564 227 T N 0.338 114.427 114.554 -0.774 0.000 1.451 227 T HA -0.141 4.209 4.350 0.000 0.000 0.669 227 T C -1.156 172.837 174.700 -1.179 0.000 0.957 227 T CA 0.164 61.832 62.100 -0.720 0.000 3.547 227 T CB -1.421 67.200 68.868 -0.411 0.000 2.038 227 T HN 0.276 nan 8.240 nan 0.000 0.411 228 F N 2.453 122.114 119.950 -0.482 0.000 2.529 228 F HA 0.522 5.049 4.527 0.000 0.000 0.320 228 F C 0.151 175.501 175.800 -0.750 0.000 1.118 228 F CA -1.211 56.440 58.000 -0.582 0.000 0.915 228 F CB 1.279 39.987 39.000 -0.487 0.000 1.161 228 F HN 0.451 nan 8.300 nan 0.000 0.445 229 Y N 3.719 123.927 120.300 -0.153 0.000 2.724 229 Y HA 0.356 4.906 4.550 0.000 0.000 0.332 229 Y C 0.565 176.286 175.900 -0.298 0.000 1.276 229 Y CA -0.575 57.388 58.100 -0.230 0.000 1.597 229 Y CB -0.313 38.014 38.460 -0.222 0.000 1.584 229 Y HN 0.524 nan 8.280 nan 0.000 0.478 230 M N 1.218 120.572 119.600 -0.410 0.000 1.917 230 M HA 0.224 4.704 4.480 0.000 0.000 0.208 230 M C 0.068 176.113 176.300 -0.426 0.000 1.215 230 M CA -0.215 54.823 55.300 -0.436 0.000 0.944 230 M CB 0.488 32.706 32.600 -0.636 0.000 1.225 230 M HN 0.510 nan 8.290 nan 0.000 0.519 231 N N -0.412 118.092 118.700 -0.327 0.000 4.036 231 N HA 0.139 4.879 4.740 0.000 0.000 0.178 231 N C -2.303 173.184 175.510 -0.039 0.000 1.378 231 N CA -0.157 52.796 53.050 -0.161 0.000 0.851 231 N CB 0.460 38.901 38.487 -0.076 0.000 1.714 231 N HN 0.310 nan 8.380 nan 0.000 0.771 232 V N 2.613 122.545 119.914 0.030 0.000 2.372 232 V HA 0.305 4.426 4.120 0.000 0.000 0.261 232 V C 0.908 177.050 176.094 0.079 0.000 1.055 232 V CA -0.417 61.935 62.300 0.088 0.000 0.930 232 V CB 0.633 32.557 31.823 0.169 0.000 1.031 232 V HN 0.624 nan 8.190 nan 0.000 0.479 233 E N 3.995 124.228 120.200 0.055 0.000 2.322 233 E HA 0.590 4.941 4.350 0.000 0.000 0.257 233 E C -0.202 176.427 176.600 0.048 0.000 1.155 233 E CA -0.365 56.063 56.400 0.047 0.000 0.936 233 E CB 1.469 31.189 29.700 0.034 0.000 1.130 233 E HN 0.657 nan 8.360 nan 0.000 0.465 234 S N 0.377 116.101 115.700 0.041 0.000 2.618 234 S HA 0.322 4.792 4.470 0.000 0.000 0.277 234 S C 0.067 174.685 174.600 0.029 0.000 1.138 234 S CA -0.625 57.598 58.200 0.039 0.000 0.844 234 S CB 1.633 64.858 63.200 0.042 0.000 1.127 234 S HN 0.349 nan 8.310 nan 0.000 0.474 235 V N 1.829 121.759 119.914 0.026 0.000 3.307 235 V HA 0.441 4.561 4.120 0.000 0.000 0.253 235 V C 1.833 177.939 176.094 0.020 0.000 1.149 235 V CA 0.891 63.202 62.300 0.018 0.000 1.112 235 V CB -0.569 31.261 31.823 0.011 0.000 0.777 235 V HN 1.277 nan 8.190 nan 0.000 0.464 236 G N 0.614 109.429 108.800 0.026 0.000 3.246 236 G HA2 -0.307 3.653 3.960 0.000 0.000 0.196 236 G HA3 -0.307 3.653 3.960 0.000 0.000 0.196 236 G C 1.251 176.170 174.900 0.032 0.000 2.019 236 G CA 0.665 45.782 45.100 0.028 0.000 1.385 236 G HN 0.640 nan 8.290 nan 0.000 0.484 237 S N 0.580 116.300 115.700 0.033 0.000 2.565 237 S HA -0.260 4.211 4.470 0.000 0.000 0.310 237 S C 1.163 175.787 174.600 0.040 0.000 1.244 237 S CA 1.948 60.171 58.200 0.039 0.000 1.170 237 S CB -0.426 62.801 63.200 0.044 0.000 1.179 237 S HN 1.073 nan 8.310 nan 0.000 0.441 238 I N 1.691 122.285 120.570 0.039 0.000 2.646 238 I HA 0.421 4.591 4.170 0.000 0.000 0.299 238 I C -2.855 173.283 176.117 0.034 0.000 1.036 238 I CA -2.934 58.388 61.300 0.036 0.000 1.074 238 I CB 2.396 40.418 38.000 0.037 0.000 1.258 238 I HN -0.009 nan 8.210 nan 0.000 0.430 239 P HA 0.014 nan 4.420 nan 0.000 0.276 239 P C 1.117 178.439 177.300 0.035 0.000 1.264 239 P CA -0.209 62.909 63.100 0.030 0.000 0.769 239 P CB 0.582 32.297 31.700 0.025 0.000 0.840 240 V N 2.363 122.302 119.914 0.041 0.000 2.319 240 V HA -0.410 3.710 4.120 0.000 0.000 0.264 240 V C 1.824 177.952 176.094 0.057 0.000 1.107 240 V CA 2.550 64.883 62.300 0.054 0.000 1.101 240 V CB -1.601 30.258 31.823 0.060 0.000 0.704 240 V HN 0.534 nan 8.190 nan 0.000 0.454 241 D N -0.142 120.282 120.400 0.041 0.000 2.084 241 D HA -0.261 4.380 4.640 0.000 0.000 0.194 241 D C 2.063 178.375 176.300 0.021 0.000 0.990 241 D CA 1.973 55.988 54.000 0.026 0.000 0.826 241 D CB -0.697 40.109 40.800 0.011 0.000 0.971 241 D HN 0.558 nan 8.370 nan 0.000 0.453 242 Q N 0.522 120.335 119.800 0.021 0.000 2.112 242 Q HA -0.088 4.252 4.340 0.000 0.000 0.206 242 Q C 2.599 178.616 176.000 0.029 0.000 0.987 242 Q CA 0.863 56.678 55.803 0.019 0.000 0.858 242 Q CB -0.744 28.006 28.738 0.020 0.000 0.905 242 Q HN 0.312 nan 8.270 nan 0.000 0.420 243 V N 0.864 120.802 119.914 0.042 0.000 3.284 243 V HA -0.143 3.977 4.120 0.000 0.000 0.273 243 V C 1.841 177.973 176.094 0.063 0.000 1.178 243 V CA 0.988 63.320 62.300 0.053 0.000 1.177 243 V CB -0.509 31.351 31.823 0.062 0.000 0.793 243 V HN 0.090 nan 8.190 nan 0.000 0.536 244 V N -1.872 118.072 119.914 0.051 0.000 3.251 244 V HA 0.033 4.153 4.120 0.000 0.000 0.239 244 V C 1.977 178.077 176.094 0.010 0.000 1.332 244 V CA 0.980 63.310 62.300 0.049 0.000 1.224 244 V CB 1.031 32.875 31.823 0.036 0.000 1.004 244 V HN 0.336 nan 8.190 nan 0.000 0.464 245 V N 0.686 120.599 119.914 -0.003 0.000 2.244 245 V HA -0.177 3.943 4.120 0.000 0.000 0.244 245 V C 2.436 178.531 176.094 0.001 0.000 1.042 245 V CA 1.989 64.281 62.300 -0.012 0.000 1.006 245 V CB -1.007 30.808 31.823 -0.013 0.000 0.641 245 V HN 0.405 nan 8.190 nan 0.000 0.446 246 R N 0.866 121.372 120.500 0.009 0.000 2.152 246 R HA -0.059 4.281 4.340 0.000 0.000 0.232 246 R C 2.424 178.734 176.300 0.017 0.000 1.117 246 R CA 1.265 57.373 56.100 0.013 0.000 0.981 246 R CB -0.780 29.530 30.300 0.016 0.000 0.870 246 R HN 0.632 nan 8.270 nan 0.000 0.451 247 G N 1.888 110.702 108.800 0.023 0.000 2.524 247 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 247 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 247 G C 1.430 176.341 174.900 0.018 0.000 1.239 247 G CA 0.555 45.672 45.100 0.027 0.000 0.798 247 G HN 0.146 nan 8.290 nan 0.000 0.557 248 I N 1.164 121.742 120.570 0.015 0.000 2.300 248 I HA -0.227 3.943 4.170 0.000 0.000 0.252 248 I C 2.329 178.448 176.117 0.004 0.000 1.119 248 I CA 1.679 62.983 61.300 0.007 0.000 1.384 248 I CB -0.290 37.707 38.000 -0.005 0.000 1.062 248 I HN 0.214 nan 8.210 nan 0.000 0.426 249 D N 0.611 121.014 120.400 0.004 0.000 2.107 249 D HA -0.129 4.511 4.640 0.000 0.000 0.204 249 D C 2.087 178.390 176.300 0.006 0.000 0.978 249 D CA 1.889 55.891 54.000 0.004 0.000 0.852 249 D CB -0.053 40.749 40.800 0.004 0.000 1.008 249 D HN 0.125 nan 8.370 nan 0.000 0.458 250 T N 0.978 115.538 114.554 0.010 0.000 2.592 250 T HA -0.250 4.100 4.350 0.000 0.000 0.267 250 T C 1.897 176.601 174.700 0.006 0.000 1.060 250 T CA 1.658 63.764 62.100 0.011 0.000 1.167 250 T CB -0.759 68.118 68.868 0.015 0.000 0.863 250 T HN 0.139 nan 8.240 nan 0.000 0.431 251 L N 1.203 122.429 121.223 0.005 0.000 2.089 251 L HA -0.194 4.146 4.340 0.000 0.000 0.213 251 L C 2.605 179.475 176.870 -0.001 0.000 1.079 251 L CA 2.093 56.933 54.840 0.001 0.000 0.758 251 L CB -0.876 41.183 42.059 0.001 0.000 0.891 251 L HN 0.320 nan 8.230 nan 0.000 0.433 252 Q N -0.326 119.475 119.800 0.001 0.000 2.030 252 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 252 Q C 2.163 178.163 176.000 -0.000 0.000 0.986 252 Q CA 2.424 58.227 55.803 0.000 0.000 0.843 252 Q CB -0.129 28.609 28.738 0.001 0.000 0.904 252 Q HN 0.553 nan 8.270 nan 0.000 0.420 253 K N 0.080 120.481 120.400 0.001 0.000 2.147 253 K HA -0.138 4.182 4.320 0.000 0.000 0.205 253 K C 2.163 178.762 176.600 -0.002 0.000 1.049 253 K CA 1.372 57.660 56.287 0.001 0.000 0.936 253 K CB -0.056 32.447 32.500 0.005 0.000 0.722 253 K HN 0.171 nan 8.250 nan 0.000 0.446 254 K N 0.766 121.164 120.400 -0.003 0.000 1.973 254 K HA -0.115 4.206 4.320 0.000 0.000 0.212 254 K C 2.080 178.675 176.600 -0.008 0.000 1.047 254 K CA 1.585 57.867 56.287 -0.008 0.000 0.937 254 K CB -0.362 32.132 32.500 -0.009 0.000 0.721 254 K HN -0.073 nan 8.250 nan 0.000 0.440 255 V N 1.674 121.584 119.914 -0.007 0.000 2.546 255 V HA -0.299 3.821 4.120 0.000 0.000 0.254 255 V C 2.324 178.415 176.094 -0.005 0.000 1.076 255 V CA 1.942 64.238 62.300 -0.006 0.000 1.087 255 V CB -1.038 30.782 31.823 -0.005 0.000 0.674 255 V HN 0.372 nan 8.190 nan 0.000 0.470 256 A N 1.285 124.102 122.820 -0.004 0.000 1.832 256 A HA -0.213 4.107 4.320 0.000 0.000 0.214 256 A C 2.595 180.176 177.584 -0.005 0.000 1.200 256 A CA 2.365 54.400 52.037 -0.003 0.000 0.610 256 A CB -1.106 17.893 19.000 -0.002 0.000 0.842 256 A HN 0.705 nan 8.150 nan 0.000 0.444 257 S N 0.191 115.887 115.700 -0.007 0.000 2.392 257 S HA -0.241 4.229 4.470 0.000 0.000 0.232 257 S C 1.653 176.247 174.600 -0.010 0.000 1.041 257 S CA 1.905 60.099 58.200 -0.009 0.000 1.026 257 S CB -0.811 62.382 63.200 -0.013 0.000 0.845 257 S HN 0.296 nan 8.310 nan 0.000 0.465 258 I N 1.270 121.834 120.570 -0.009 0.000 2.286 258 I HA -0.051 4.119 4.170 0.000 0.000 0.248 258 I C 2.406 178.518 176.117 -0.007 0.000 1.115 258 I CA 0.627 61.921 61.300 -0.009 0.000 1.392 258 I CB -0.807 37.187 38.000 -0.009 0.000 1.065 258 I HN 0.264 nan 8.210 nan 0.000 0.418 259 L N -0.394 120.825 121.223 -0.006 0.000 1.976 259 L HA -0.182 4.158 4.340 0.000 0.000 0.209 259 L C 2.456 179.323 176.870 -0.004 0.000 1.071 259 L CA 1.694 56.532 54.840 -0.004 0.000 0.746 259 L CB -1.503 40.554 42.059 -0.003 0.000 0.890 259 L HN 0.238 nan 8.230 nan 0.000 0.432 260 L N 0.443 121.663 121.223 -0.004 0.000 1.991 260 L HA -0.239 4.101 4.340 0.000 0.000 0.221 260 L C 2.475 179.342 176.870 -0.005 0.000 1.079 260 L CA 2.598 57.435 54.840 -0.004 0.000 0.778 260 L CB -1.212 40.845 42.059 -0.004 0.000 0.893 260 L HN 0.257 nan 8.230 nan 0.000 0.437 261 A N -1.070 121.745 122.820 -0.007 0.000 2.015 261 A HA -0.144 4.176 4.320 0.000 0.000 0.219 261 A C 2.333 179.912 177.584 -0.007 0.000 1.163 261 A CA 1.544 53.576 52.037 -0.008 0.000 0.646 261 A CB -0.934 18.060 19.000 -0.011 0.000 0.806 261 A HN 0.548 nan 8.150 nan 0.000 0.448 262 L N -0.589 120.630 121.223 -0.006 0.000 2.549 262 L HA -0.084 4.256 4.340 0.000 0.000 0.229 262 L C 1.823 178.690 176.870 -0.004 0.000 1.158 262 L CA 1.422 56.259 54.840 -0.005 0.000 0.842 262 L CB 0.001 42.057 42.059 -0.005 0.000 0.952 262 L HN 0.426 nan 8.230 nan 0.000 0.452 263 T N -2.504 112.048 114.554 -0.004 0.000 3.018 263 T HA -0.031 4.319 4.350 0.000 0.000 0.246 263 T C 1.522 176.221 174.700 -0.003 0.000 1.026 263 T CA 0.100 62.198 62.100 -0.003 0.000 1.081 263 T CB 0.237 69.103 68.868 -0.002 0.000 0.970 263 T HN 0.272 nan 8.240 nan 0.000 0.475 264 Q N 0.773 120.570 119.800 -0.004 0.000 2.488 264 Q HA 0.230 4.570 4.340 0.000 0.000 0.211 264 Q C 1.853 177.851 176.000 -0.004 0.000 0.967 264 Q CA 0.638 56.439 55.803 -0.003 0.000 0.926 264 Q CB -0.201 28.534 28.738 -0.004 0.000 0.992 264 Q HN 0.424 nan 8.270 nan 0.000 0.506 265 M N -0.452 119.146 119.600 -0.004 0.000 2.441 265 M HA 0.016 4.496 4.480 0.000 0.000 0.244 265 M C 0.267 176.565 176.300 -0.004 0.000 1.122 265 M CA 0.548 55.845 55.300 -0.005 0.000 1.041 265 M CB 0.552 33.149 32.600 -0.006 0.000 1.438 265 M HN -0.005 nan 8.290 nan 0.000 0.484 266 D N -0.066 120.332 120.400 -0.003 0.000 2.162 266 D HA -0.127 4.513 4.640 0.000 0.000 0.205 266 D C 1.872 178.171 176.300 -0.002 0.000 0.964 266 D CA 0.967 54.966 54.000 -0.002 0.000 0.847 266 D CB 0.261 41.059 40.800 -0.002 0.000 0.988 266 D HN 0.232 nan 8.370 nan 0.000 0.480 267 Q N 0.623 120.422 119.800 -0.002 0.000 2.156 267 Q HA -0.096 4.244 4.340 0.000 0.000 0.211 267 Q C 0.056 176.055 176.000 -0.002 0.000 0.995 267 Q CA 1.320 57.121 55.803 -0.002 0.000 0.877 267 Q CB -0.214 28.523 28.738 -0.002 0.000 0.920 267 Q HN 0.509 nan 8.270 nan 0.000 0.416 268 D N 0.000 120.399 120.400 -0.002 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 268 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683