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 1vpx_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHMKIFLDTA NLEEIKKGVE WGIVDGVTTN PXXXXXXXXX XXQRVKEICD DATA SEQUENCE LVKGPVSAEV VSLDYEGMVR EARELAQISE YVVIKIPMTP DGIKAVKTLS DATA SEQUENCE AEGIKTNVTL VFSPAQAILA AKAGATYVSP FVGRMDDLSN DGMRMLGEIV DATA SEQUENCE EIYNNYGFET EIIAASIRHP MHVVEAALMG VDIVTMPFAV LEKLFKHPMT DATA SEQUENCE DLGIERFMED WKKYLENL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.421 175.328 0.155 0.000 0.993 -1 H CA 0.000 56.111 56.048 0.104 0.000 1.023 -1 H CB 0.000 29.818 29.762 0.093 0.000 1.292 0 H N 2.115 121.225 119.070 0.067 0.000 3.038 0 H HA -0.010 4.545 4.556 -0.001 0.000 0.338 0 H C 0.536 175.851 175.328 -0.022 0.000 1.041 0 H CA 0.493 56.541 56.048 0.000 0.000 1.394 0 H CB 0.907 30.683 29.762 0.023 0.000 1.357 0 H HN 0.211 nan 8.280 nan 0.000 0.600 1 M N 3.727 123.329 119.600 0.004 0.000 2.238 1 M HA 0.021 4.500 4.480 -0.001 0.000 0.350 1 M C -0.473 175.819 176.300 -0.014 0.000 1.321 1 M CA 0.005 55.282 55.300 -0.038 0.000 1.097 1 M CB 0.194 32.739 32.600 -0.092 0.000 1.713 1 M HN 0.392 nan 8.290 nan 0.000 0.455 2 K N 6.069 126.427 120.400 -0.070 0.000 2.130 2 K HA 0.527 4.846 4.320 -0.001 0.000 0.268 2 K C -0.883 175.608 176.600 -0.182 0.000 0.983 2 K CA -0.337 55.886 56.287 -0.107 0.000 0.893 2 K CB 1.388 33.763 32.500 -0.209 0.000 1.066 2 K HN 0.721 nan 8.250 nan 0.000 0.450 3 I N 3.570 124.104 120.570 -0.059 0.000 2.382 3 I HA 0.240 4.410 4.170 -0.001 0.000 0.286 3 I C -0.622 175.608 176.117 0.188 0.000 1.002 3 I CA -0.721 60.570 61.300 -0.015 0.000 1.135 3 I CB 0.647 38.668 38.000 0.035 0.000 1.288 3 I HN 0.226 nan 8.210 nan 0.000 0.448 4 F N 5.907 125.847 119.950 -0.015 0.000 2.432 4 F HA 0.525 5.051 4.527 -0.001 0.000 0.329 4 F C 0.202 176.007 175.800 0.008 0.000 1.076 4 F CA -1.306 56.683 58.000 -0.019 0.000 1.018 4 F CB 1.080 40.038 39.000 -0.070 0.000 1.201 4 F HN 0.138 nan 8.300 nan 0.000 0.489 5 L N 1.911 123.262 121.223 0.214 0.000 2.295 5 L HA 0.310 4.649 4.340 -0.001 0.000 0.285 5 L C -0.547 176.383 176.870 0.099 0.000 1.035 5 L CA -0.786 54.148 54.840 0.158 0.000 0.806 5 L CB 1.132 43.294 42.059 0.172 0.000 1.214 5 L HN 0.391 nan 8.230 nan 0.000 0.426 6 D N 2.081 122.530 120.400 0.083 0.000 2.435 6 D HA 0.291 4.931 4.640 -0.001 0.000 0.230 6 D C -0.033 176.296 176.300 0.048 0.000 1.215 6 D CA 0.537 54.563 54.000 0.043 0.000 0.947 6 D CB 0.617 41.427 40.800 0.016 0.000 1.048 6 D HN 0.452 nan 8.370 nan 0.000 0.512 7 T N -0.691 113.880 114.554 0.028 0.000 2.775 7 T HA 0.579 4.928 4.350 -0.001 0.000 0.320 7 T C -0.893 173.801 174.700 -0.010 0.000 1.597 7 T CA -0.325 61.783 62.100 0.015 0.000 1.022 7 T CB 0.978 69.860 68.868 0.023 0.000 1.485 7 T HN -0.002 nan 8.240 nan 0.000 0.494 8 A N 2.098 124.905 122.820 -0.022 0.000 2.585 8 A HA 0.402 4.722 4.320 -0.001 0.000 0.266 8 A C 0.499 178.052 177.584 -0.052 0.000 1.178 8 A CA -0.218 51.799 52.037 -0.033 0.000 0.966 8 A CB -0.077 18.909 19.000 -0.023 0.000 1.170 8 A HN 0.658 nan 8.150 nan 0.000 0.558 9 N N 1.085 119.743 118.700 -0.070 0.000 2.442 9 N HA 0.228 4.967 4.740 -0.001 0.000 0.265 9 N C 0.478 175.911 175.510 -0.128 0.000 1.138 9 N CA -0.163 52.823 53.050 -0.106 0.000 0.956 9 N CB 0.854 39.252 38.487 -0.148 0.000 1.067 9 N HN 0.092 nan 8.380 nan 0.000 0.474 10 L N 3.850 125.004 121.223 -0.115 0.000 2.240 10 L HA 0.056 4.396 4.340 -0.001 0.000 0.211 10 L C 2.024 178.805 176.870 -0.148 0.000 1.106 10 L CA 1.154 55.926 54.840 -0.112 0.000 0.793 10 L CB -0.418 41.590 42.059 -0.085 0.000 0.927 10 L HN 0.603 nan 8.230 nan 0.000 0.446 11 E N 0.074 120.168 120.200 -0.177 0.000 2.047 11 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 11 E C 2.078 178.487 176.600 -0.318 0.000 0.987 11 E CA 1.202 57.473 56.400 -0.215 0.000 0.799 11 E CB -0.083 29.500 29.700 -0.196 0.000 0.752 11 E HN 0.664 nan 8.360 nan 0.000 0.449 12 E N 1.069 121.005 120.200 -0.440 0.000 2.153 12 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 12 E C 2.034 178.452 176.600 -0.304 0.000 0.988 12 E CA 1.046 57.007 56.400 -0.732 0.000 0.811 12 E CB -0.287 28.610 29.700 -1.339 0.000 0.746 12 E HN 0.291 nan 8.360 nan 0.000 0.466 13 I N 1.468 121.930 120.570 -0.180 0.000 2.353 13 I HA -0.194 3.976 4.170 -0.001 0.000 0.248 13 I C 2.817 178.876 176.117 -0.096 0.000 1.119 13 I CA 0.985 62.240 61.300 -0.075 0.000 1.417 13 I CB -0.329 37.627 38.000 -0.073 0.000 1.078 13 I HN 0.073 nan 8.210 nan 0.000 0.421 14 K N 1.698 122.008 120.400 -0.149 0.000 2.026 14 K HA -0.245 4.075 4.320 -0.001 0.000 0.208 14 K C 2.132 178.589 176.600 -0.238 0.000 1.048 14 K CA 1.662 57.854 56.287 -0.158 0.000 0.929 14 K CB -0.066 32.342 32.500 -0.153 0.000 0.713 14 K HN -0.011 nan 8.250 nan 0.000 0.439 15 K N 0.128 120.322 120.400 -0.343 0.000 2.034 15 K HA -0.144 4.176 4.320 -0.001 0.000 0.214 15 K C 2.066 178.226 176.600 -0.733 0.000 1.051 15 K CA 2.035 57.922 56.287 -0.665 0.000 0.931 15 K CB -1.015 31.123 32.500 -0.604 0.000 0.715 15 K HN 0.405 nan 8.250 nan 0.000 0.446 16 G N -0.712 107.997 108.800 -0.151 0.000 2.418 16 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 16 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 16 G C 1.474 176.484 174.900 0.184 0.000 1.158 16 G CA 1.150 46.398 45.100 0.247 0.000 0.771 16 G HN 0.220 nan 8.290 nan 0.000 0.545 17 V N 0.404 120.340 119.914 0.037 0.000 2.488 17 V HA -0.075 4.045 4.120 -0.001 0.000 0.246 17 V C 2.514 178.626 176.094 0.031 0.000 1.046 17 V CA 1.655 63.979 62.300 0.039 0.000 1.053 17 V CB -0.425 31.391 31.823 -0.011 0.000 0.679 17 V HN 0.413 nan 8.190 nan 0.000 0.458 18 E N -0.452 119.710 120.200 -0.063 0.000 2.114 18 E HA -0.263 4.086 4.350 -0.001 0.000 0.199 18 E C 2.049 178.705 176.600 0.093 0.000 1.008 18 E CA 1.859 58.216 56.400 -0.070 0.000 0.810 18 E CB -0.154 29.383 29.700 -0.271 0.000 0.739 18 E HN 0.668 nan 8.360 nan 0.000 0.456 19 W N -0.241 121.120 121.300 0.101 0.000 2.519 19 W HA 0.110 4.770 4.660 -0.001 0.000 0.266 19 W C 1.378 177.965 176.519 0.112 0.000 1.253 19 W CA 1.250 58.678 57.345 0.138 0.000 1.274 19 W CB -0.465 29.135 29.460 0.233 0.000 1.114 19 W HN 0.212 nan 8.180 nan 0.000 0.596 20 G N 1.614 110.587 108.800 0.288 0.000 2.221 20 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.265 20 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.265 20 G C 0.558 175.572 174.900 0.190 0.000 1.041 20 G CA 0.445 45.659 45.100 0.190 0.000 0.807 20 G HN 0.506 nan 8.290 nan 0.000 0.502 21 I N -3.959 116.757 120.570 0.242 0.000 4.327 21 I HA 0.471 4.641 4.170 -0.001 0.000 0.331 21 I C 0.170 176.399 176.117 0.187 0.000 1.348 21 I CA -0.325 61.088 61.300 0.187 0.000 1.152 21 I CB 0.707 38.802 38.000 0.158 0.000 1.151 21 I HN -0.064 nan 8.210 nan 0.000 0.410 22 V N 3.421 123.463 119.914 0.212 0.000 2.370 22 V HA 0.304 4.424 4.120 -0.001 0.000 0.283 22 V C 0.111 176.302 176.094 0.162 0.000 1.023 22 V CA -0.243 62.176 62.300 0.198 0.000 0.857 22 V CB 1.441 33.390 31.823 0.209 0.000 0.985 22 V HN 0.202 nan 8.190 nan 0.000 0.443 23 D N 3.253 123.789 120.400 0.227 0.000 2.392 23 D HA 0.299 4.939 4.640 -0.001 0.000 0.206 23 D C 0.789 177.187 176.300 0.164 0.000 1.046 23 D CA 0.900 55.040 54.000 0.234 0.000 0.865 23 D CB 1.710 42.705 40.800 0.325 0.000 0.969 23 D HN 0.720 nan 8.370 nan 0.000 0.509 24 G N -0.426 108.420 108.800 0.076 0.000 2.428 24 G HA2 0.445 4.404 3.960 -0.001 0.000 0.304 24 G HA3 0.445 4.404 3.960 -0.001 0.000 0.304 24 G C -1.939 172.712 174.900 -0.415 0.000 1.303 24 G CA -0.443 44.355 45.100 -0.504 0.000 0.825 24 G HN -0.054 nan 8.290 nan 0.000 0.484 25 V N -0.325 119.263 119.914 -0.543 0.000 2.888 25 V HA 0.717 4.837 4.120 -0.001 0.000 0.309 25 V C -0.409 175.538 176.094 -0.245 0.000 1.114 25 V CA -0.589 61.564 62.300 -0.244 0.000 0.940 25 V CB 2.242 33.977 31.823 -0.146 0.000 1.021 25 V HN 0.872 nan 8.190 nan 0.000 0.426 26 T N 3.323 117.826 114.554 -0.086 0.000 2.797 26 T HA 0.690 5.040 4.350 -0.001 0.000 0.279 26 T C -0.012 174.678 174.700 -0.017 0.000 0.991 26 T CA -0.297 61.779 62.100 -0.040 0.000 0.979 26 T CB 1.451 70.337 68.868 0.030 0.000 0.943 26 T HN 0.996 nan 8.240 nan 0.000 0.444 27 T N 0.963 115.510 114.554 -0.011 0.000 2.910 27 T HA 0.839 5.188 4.350 -0.001 0.000 0.287 27 T C -0.513 174.198 174.700 0.018 0.000 1.050 27 T CA -0.946 61.153 62.100 -0.001 0.000 1.011 27 T CB 1.875 70.737 68.868 -0.010 0.000 1.195 27 T HN 0.769 nan 8.240 nan 0.000 0.540 28 N N -1.338 117.373 118.700 0.018 0.000 3.308 28 N HA 0.608 5.347 4.740 -0.001 0.000 0.276 28 N C -2.872 172.651 175.510 0.021 0.000 1.533 28 N CA -1.254 51.814 53.050 0.029 0.000 0.878 28 N CB -0.653 37.861 38.487 0.044 0.000 1.566 28 N HN 0.610 nan 8.380 nan 0.000 0.546 42 R N 0.713 121.208 120.500 -0.009 0.000 2.148 42 R HA 0.385 4.725 4.340 -0.001 0.000 0.223 42 R C 2.558 178.849 176.300 -0.014 0.000 1.088 42 R CA 1.617 57.709 56.100 -0.014 0.000 0.985 42 R CB -1.269 nan 30.300 nan 0.000 0.880 42 R HN 0.806 nan 8.270 nan 0.000 0.451 43 V N 1.385 121.294 119.914 -0.010 0.000 2.370 43 V HA -0.327 3.792 4.120 -0.001 0.000 0.252 43 V C 2.607 178.701 176.094 -0.000 0.000 1.068 43 V CA 2.288 64.584 62.300 -0.007 0.000 1.061 43 V CB -0.344 31.479 31.823 -0.000 0.000 0.656 43 V HN 0.531 nan 8.190 nan 0.000 0.455 44 K N -0.014 120.389 120.400 0.004 0.000 2.057 44 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 44 K C 2.131 178.734 176.600 0.006 0.000 1.049 44 K CA 1.814 58.108 56.287 0.013 0.000 0.931 44 K CB -0.203 32.303 32.500 0.010 0.000 0.714 44 K HN 0.647 nan 8.250 nan 0.000 0.440 45 E N 0.406 120.601 120.200 -0.007 0.000 2.085 45 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 45 E C 2.154 178.737 176.600 -0.028 0.000 0.994 45 E CA 1.387 57.777 56.400 -0.017 0.000 0.801 45 E CB -0.193 29.492 29.700 -0.025 0.000 0.743 45 E HN 0.292 nan 8.360 nan 0.000 0.453 46 I N 0.717 121.267 120.570 -0.033 0.000 2.179 46 I HA -0.310 3.860 4.170 -0.001 0.000 0.242 46 I C 2.482 178.560 176.117 -0.064 0.000 1.088 46 I CA 0.627 61.895 61.300 -0.053 0.000 1.357 46 I CB -0.338 37.629 38.000 -0.055 0.000 1.051 46 I HN 0.255 nan 8.210 nan 0.000 0.409 47 C N 0.846 120.127 119.300 -0.031 0.000 2.398 47 C HA -0.214 4.246 4.460 -0.001 0.000 0.276 47 C C 2.503 177.474 174.990 -0.031 0.000 1.222 47 C CA 1.212 60.225 59.018 -0.008 0.000 1.746 47 C CB -1.035 26.771 27.740 0.111 0.000 2.039 47 C HN 0.524 nan 8.230 nan 0.000 0.470 48 D N 0.159 120.564 120.400 0.008 0.000 2.149 48 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 48 D C 1.831 178.106 176.300 -0.043 0.000 0.990 48 D CA 0.956 54.960 54.000 0.006 0.000 0.839 48 D CB -0.426 40.378 40.800 0.006 0.000 0.948 48 D HN 0.334 nan 8.370 nan 0.000 0.460 49 L N -0.110 121.074 121.223 -0.064 0.000 2.049 49 L HA 0.015 4.354 4.340 -0.001 0.000 0.203 49 L C 2.131 178.937 176.870 -0.106 0.000 1.074 49 L CA 1.250 56.045 54.840 -0.075 0.000 0.749 49 L CB -0.626 41.390 42.059 -0.072 0.000 0.907 49 L HN -0.081 nan 8.230 nan 0.000 0.439 50 V N 0.738 120.565 119.914 -0.145 0.000 2.788 50 V HA 0.032 4.151 4.120 -0.001 0.000 0.251 50 V C 1.408 177.328 176.094 -0.290 0.000 1.068 50 V CA 1.190 63.386 62.300 -0.174 0.000 1.090 50 V CB -0.712 31.011 31.823 -0.166 0.000 0.710 50 V HN 0.676 nan 8.190 nan 0.000 0.467 51 K N -0.088 120.027 120.400 -0.475 0.000 3.451 51 K HA -0.065 4.255 4.320 -0.001 0.000 0.273 51 K C 0.304 176.260 176.600 -1.073 0.000 0.944 51 K CA 1.357 57.066 56.287 -0.963 0.000 0.734 51 K CB -2.512 29.756 32.500 -0.386 0.000 1.437 51 K HN 1.601 nan 8.250 nan 0.000 0.454 52 G N -0.950 107.263 108.800 -0.978 0.000 2.600 52 G HA2 0.716 4.676 3.960 -0.001 0.000 0.293 52 G HA3 0.716 4.676 3.960 -0.001 0.000 0.293 52 G C -3.320 171.431 174.900 -0.248 0.000 1.408 52 G CA -0.365 44.490 45.100 -0.407 0.000 0.782 52 G HN 0.217 nan 8.290 nan 0.000 0.482 53 P HA 0.297 nan 4.420 nan 0.000 0.263 53 P C -0.438 176.641 177.300 -0.368 0.000 1.195 53 P CA -0.019 62.999 63.100 -0.137 0.000 0.762 53 P CB 1.046 32.687 31.700 -0.098 0.000 0.799 54 V N 4.158 123.972 119.914 -0.167 0.000 2.349 54 V HA 0.179 4.298 4.120 -0.001 0.000 0.284 54 V C 0.119 176.160 176.094 -0.088 0.000 1.014 54 V CA -0.355 61.844 62.300 -0.169 0.000 0.826 54 V CB 1.445 33.215 31.823 -0.088 0.000 1.009 54 V HN 0.403 nan 8.190 nan 0.000 0.431 55 S N 3.890 119.523 115.700 -0.111 0.000 2.523 55 S HA 0.761 5.231 4.470 -0.001 0.000 0.275 55 S C 0.239 174.835 174.600 -0.005 0.000 1.281 55 S CA -0.254 57.931 58.200 -0.026 0.000 1.050 55 S CB 1.303 64.496 63.200 -0.012 0.000 0.937 55 S HN 1.037 nan 8.310 nan 0.000 0.492 56 A N 2.976 125.807 122.820 0.019 0.000 2.422 56 A HA 0.624 4.944 4.320 -0.001 0.000 0.302 56 A C -0.550 177.052 177.584 0.030 0.000 1.041 56 A CA -0.760 51.289 52.037 0.019 0.000 0.708 56 A CB 1.072 20.079 19.000 0.013 0.000 1.257 56 A HN 0.730 nan 8.150 nan 0.000 0.414 57 E N 0.668 120.887 120.200 0.032 0.000 2.319 57 E HA 0.511 4.861 4.350 -0.001 0.000 0.268 57 E C -0.008 176.607 176.600 0.026 0.000 1.050 57 E CA -0.525 55.897 56.400 0.036 0.000 0.878 57 E CB 1.281 31.008 29.700 0.044 0.000 1.066 57 E HN 0.695 nan 8.360 nan 0.000 0.406 58 V N 1.125 121.054 119.914 0.024 0.000 2.863 58 V HA 0.199 4.319 4.120 -0.001 0.000 0.307 58 V C 0.949 177.052 176.094 0.015 0.000 1.061 58 V CA -0.632 61.677 62.300 0.014 0.000 1.024 58 V CB 1.424 33.252 31.823 0.009 0.000 1.049 58 V HN 0.640 nan 8.190 nan 0.000 0.471 59 V N 1.306 121.225 119.914 0.009 0.000 2.346 59 V HA -0.036 4.083 4.120 -0.001 0.000 0.244 59 V C 1.480 177.580 176.094 0.010 0.000 1.037 59 V CA 1.627 63.933 62.300 0.010 0.000 1.029 59 V CB -0.245 31.582 31.823 0.006 0.000 0.663 59 V HN 0.962 nan 8.190 nan 0.000 0.454 60 S N 0.051 115.753 115.700 0.004 0.000 2.593 60 S HA 0.349 4.819 4.470 -0.001 0.000 0.269 60 S C 0.629 175.236 174.600 0.012 0.000 1.334 60 S CA -0.196 58.007 58.200 0.004 0.000 1.015 60 S CB 1.187 64.382 63.200 -0.007 0.000 0.912 60 S HN 0.249 nan 8.310 nan 0.000 0.541 61 L N 0.412 121.646 121.223 0.017 0.000 2.781 61 L HA 0.177 4.516 4.340 -0.001 0.000 0.245 61 L C 0.370 177.264 176.870 0.040 0.000 1.118 61 L CA -0.049 54.807 54.840 0.027 0.000 0.918 61 L CB 0.082 42.156 42.059 0.024 0.000 1.246 61 L HN 0.646 nan 8.230 nan 0.000 0.526 62 D N -1.082 119.341 120.400 0.038 0.000 2.304 62 D HA -0.101 4.539 4.640 -0.001 0.000 0.247 62 D C 0.958 177.307 176.300 0.082 0.000 1.089 62 D CA -0.377 53.661 54.000 0.064 0.000 0.910 62 D CB 1.278 42.108 40.800 0.051 0.000 1.199 62 D HN 0.017 nan 8.370 nan 0.000 0.426 63 Y N 1.364 121.664 120.300 0.001 0.000 2.069 63 Y HA -0.274 4.276 4.550 -0.001 0.000 0.278 63 Y C 2.040 177.940 175.900 0.001 0.000 1.175 63 Y CA 2.315 60.415 58.100 0.000 0.000 1.134 63 Y CB -0.106 38.353 38.460 -0.002 0.000 0.965 63 Y HN 0.547 nan 8.280 nan 0.000 0.498 64 E N -0.487 119.589 120.200 -0.207 0.000 2.038 64 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 64 E C 2.407 178.878 176.600 -0.215 0.000 1.000 64 E CA 1.166 57.394 56.400 -0.287 0.000 0.803 64 E CB -0.682 28.974 29.700 -0.074 0.000 0.750 64 E HN 0.663 nan 8.360 nan 0.000 0.448 65 G N 0.709 109.445 108.800 -0.108 0.000 2.418 65 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 65 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 65 G C 1.548 176.400 174.900 -0.080 0.000 1.158 65 G CA 0.674 45.730 45.100 -0.072 0.000 0.771 65 G HN 0.112 nan 8.290 nan 0.000 0.545 66 M N -0.082 119.469 119.600 -0.082 0.000 2.086 66 M HA -0.080 4.400 4.480 -0.001 0.000 0.261 66 M C 2.712 178.955 176.300 -0.095 0.000 1.067 66 M CA 1.070 56.333 55.300 -0.061 0.000 1.116 66 M CB -0.270 32.318 32.600 -0.021 0.000 1.348 66 M HN 0.136 nan 8.290 nan 0.000 0.407 67 V N -0.104 119.694 119.914 -0.193 0.000 2.295 67 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 67 V C 2.407 178.424 176.094 -0.128 0.000 1.049 67 V CA 1.769 63.953 62.300 -0.194 0.000 1.024 67 V CB -0.838 30.765 31.823 -0.367 0.000 0.648 67 V HN 0.471 nan 8.190 nan 0.000 0.447 68 R N 0.046 120.466 120.500 -0.133 0.000 2.094 68 R HA -0.242 4.098 4.340 -0.001 0.000 0.239 68 R C 2.297 178.564 176.300 -0.055 0.000 1.137 68 R CA 2.385 58.435 56.100 -0.084 0.000 0.943 68 R CB -0.271 29.984 30.300 -0.074 0.000 0.850 68 R HN 0.631 nan 8.270 nan 0.000 0.433 69 E N -0.567 119.604 120.200 -0.049 0.000 2.107 69 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 69 E C 1.951 178.537 176.600 -0.022 0.000 0.982 69 E CA 0.869 57.252 56.400 -0.029 0.000 0.809 69 E CB -0.067 29.619 29.700 -0.022 0.000 0.756 69 E HN 0.447 nan 8.360 nan 0.000 0.459 70 A N 1.650 124.454 122.820 -0.026 0.000 1.908 70 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 70 A C 2.069 179.644 177.584 -0.014 0.000 1.181 70 A CA 1.407 53.436 52.037 -0.014 0.000 0.627 70 A CB -0.424 18.567 19.000 -0.015 0.000 0.818 70 A HN 0.088 nan 8.150 nan 0.000 0.445 71 R N -0.807 119.678 120.500 -0.025 0.000 2.096 71 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 71 R C 2.292 178.582 176.300 -0.016 0.000 1.127 71 R CA 1.490 57.577 56.100 -0.021 0.000 0.968 71 R CB -0.272 30.011 30.300 -0.029 0.000 0.861 71 R HN 0.768 nan 8.270 nan 0.000 0.440 72 E N 0.841 121.030 120.200 -0.017 0.000 2.047 72 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 72 E C 1.972 178.568 176.600 -0.007 0.000 0.987 72 E CA 0.879 57.272 56.400 -0.013 0.000 0.799 72 E CB 0.043 29.735 29.700 -0.014 0.000 0.752 72 E HN 0.247 nan 8.360 nan 0.000 0.449 73 L N 0.232 121.452 121.223 -0.004 0.000 2.093 73 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 73 L C 2.513 179.386 176.870 0.005 0.000 1.085 73 L CA 0.937 55.778 54.840 0.002 0.000 0.755 73 L CB -0.298 41.765 42.059 0.007 0.000 0.904 73 L HN 0.212 nan 8.230 nan 0.000 0.435 74 A N -0.858 121.963 122.820 0.002 0.000 1.972 74 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 74 A C 2.133 179.714 177.584 -0.005 0.000 1.169 74 A CA 1.283 53.321 52.037 0.002 0.000 0.635 74 A CB -0.376 18.624 19.000 -0.001 0.000 0.810 74 A HN 0.482 nan 8.150 nan 0.000 0.446 75 Q N -0.348 119.447 119.800 -0.008 0.000 2.364 75 Q HA -0.118 4.221 4.340 -0.001 0.000 0.207 75 Q C 1.898 177.893 176.000 -0.008 0.000 0.970 75 Q CA 1.295 57.091 55.803 -0.011 0.000 0.888 75 Q CB -0.423 28.309 28.738 -0.011 0.000 0.951 75 Q HN 0.951 nan 8.270 nan 0.000 0.469 76 I N -2.155 118.414 120.570 -0.001 0.000 2.394 76 I HA -0.048 4.121 4.170 -0.001 0.000 0.251 76 I C 1.126 177.248 176.117 0.008 0.000 1.136 76 I CA 0.345 61.647 61.300 0.004 0.000 1.425 76 I CB -0.007 37.998 38.000 0.009 0.000 1.079 76 I HN -0.111 nan 8.210 nan 0.000 0.425 77 S N 0.010 115.713 115.700 0.005 0.000 2.565 77 S HA 0.120 4.590 4.470 -0.001 0.000 0.274 77 S C 0.373 174.947 174.600 -0.044 0.000 1.144 77 S CA -0.356 57.844 58.200 -0.001 0.000 0.849 77 S CB 1.275 64.516 63.200 0.069 0.000 1.103 77 S HN 0.485 nan 8.310 nan 0.000 0.455 78 E N 1.666 121.774 120.200 -0.154 0.000 2.265 78 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 78 E C 0.372 176.850 176.600 -0.203 0.000 0.996 78 E CA 1.462 57.721 56.400 -0.234 0.000 0.832 78 E CB -0.374 29.098 29.700 -0.380 0.000 0.756 78 E HN 0.759 nan 8.360 nan 0.000 0.491 79 Y N 1.151 121.454 120.300 0.005 0.000 2.544 79 Y HA 0.136 4.685 4.550 -0.001 0.000 0.286 79 Y C 0.897 176.796 175.900 -0.002 0.000 1.141 79 Y CA -0.251 57.850 58.100 0.002 0.000 1.299 79 Y CB 0.232 38.683 38.460 -0.016 0.000 1.030 79 Y HN -0.151 nan 8.280 nan 0.000 0.543 80 V N 1.719 121.705 119.914 0.120 0.000 2.585 80 V HA 0.049 4.169 4.120 -0.001 0.000 0.296 80 V C 0.188 176.330 176.094 0.081 0.000 1.035 80 V CA -0.429 61.916 62.300 0.075 0.000 1.084 80 V CB 0.594 32.444 31.823 0.045 0.000 0.953 80 V HN -0.149 nan 8.190 nan 0.000 0.483 81 V N 5.954 125.918 119.914 0.083 0.000 2.495 81 V HA 0.461 4.580 4.120 -0.001 0.000 0.298 81 V C -0.126 176.022 176.094 0.091 0.000 1.031 81 V CA -0.722 61.652 62.300 0.122 0.000 0.871 81 V CB 1.970 33.918 31.823 0.209 0.000 0.988 81 V HN 0.572 nan 8.190 nan 0.000 0.432 82 I N 3.653 124.275 120.570 0.088 0.000 2.325 82 I HA 0.350 4.519 4.170 -0.001 0.000 0.291 82 I C 0.420 176.585 176.117 0.079 0.000 1.019 82 I CA -0.545 60.795 61.300 0.066 0.000 1.302 82 I CB 0.928 38.956 38.000 0.046 0.000 1.401 82 I HN 0.597 nan 8.210 nan 0.000 0.485 83 K N 5.581 126.022 120.400 0.069 0.000 2.349 83 K HA 0.409 4.729 4.320 -0.001 0.000 0.288 83 K C -0.781 175.853 176.600 0.058 0.000 1.058 83 K CA -0.113 56.218 56.287 0.074 0.000 0.953 83 K CB 0.637 33.179 32.500 0.071 0.000 0.997 83 K HN 0.365 nan 8.250 nan 0.000 0.477 84 I N 6.880 127.484 120.570 0.057 0.000 2.436 84 I HA 0.268 4.438 4.170 -0.001 0.000 0.289 84 I C -2.184 173.949 176.117 0.028 0.000 1.010 84 I CA -2.471 58.855 61.300 0.043 0.000 1.098 84 I CB 1.856 39.884 38.000 0.046 0.000 1.266 84 I HN 0.507 nan 8.210 nan 0.000 0.434 85 P HA 0.094 nan 4.420 nan 0.000 0.271 85 P C -0.440 176.856 177.300 -0.006 0.000 1.218 85 P CA -0.575 62.522 63.100 -0.004 0.000 0.780 85 P CB 0.605 32.309 31.700 0.006 0.000 0.901 86 M N 3.599 123.181 119.600 -0.029 0.000 2.685 86 M HA 0.154 4.634 4.480 -0.001 0.000 0.316 86 M C -0.493 175.805 176.300 -0.002 0.000 1.523 86 M CA 0.690 55.978 55.300 -0.019 0.000 1.472 86 M CB -1.580 30.998 32.600 -0.037 0.000 1.525 86 M HN 0.445 nan 8.290 nan 0.000 0.471 87 T N 2.155 116.712 114.554 0.005 0.000 2.864 87 T HA 0.627 4.977 4.350 -0.001 0.000 0.299 87 T C -2.449 172.255 174.700 0.006 0.000 1.166 87 T CA -1.546 60.560 62.100 0.009 0.000 1.007 87 T CB 1.373 70.250 68.868 0.016 0.000 1.219 87 T HN 0.186 nan 8.240 nan 0.000 0.506 88 P HA -0.101 nan 4.420 nan 0.000 0.215 88 P C 0.911 178.205 177.300 -0.009 0.000 1.163 88 P CA 1.290 64.383 63.100 -0.012 0.000 0.894 88 P CB -0.049 31.642 31.700 -0.016 0.000 0.791 89 D N -1.246 119.163 120.400 0.015 0.000 2.144 89 D HA -0.087 4.553 4.640 -0.001 0.000 0.199 89 D C 2.233 178.596 176.300 0.106 0.000 0.984 89 D CA 1.602 55.638 54.000 0.060 0.000 0.834 89 D CB -1.135 39.721 40.800 0.095 0.000 0.955 89 D HN 0.140 nan 8.370 nan 0.000 0.465 90 G N 0.920 109.761 108.800 0.069 0.000 2.440 90 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.218 90 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.218 90 G C 1.556 176.492 174.900 0.059 0.000 1.154 90 G CA 0.254 45.394 45.100 0.066 0.000 0.767 90 G HN 0.189 nan 8.290 nan 0.000 0.552 91 I N 0.760 121.347 120.570 0.028 0.000 2.315 91 I HA -0.049 4.121 4.170 -0.001 0.000 0.248 91 I C 2.521 178.642 176.117 0.006 0.000 1.117 91 I CA 1.067 62.370 61.300 0.006 0.000 1.404 91 I CB -0.793 37.196 38.000 -0.018 0.000 1.071 91 I HN 0.213 nan 8.210 nan 0.000 0.419 92 K N 1.053 121.446 120.400 -0.011 0.000 2.063 92 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 92 K C 2.169 178.844 176.600 0.124 0.000 1.048 92 K CA 1.621 57.864 56.287 -0.073 0.000 0.928 92 K CB 0.038 32.363 32.500 -0.293 0.000 0.713 92 K HN 0.252 nan 8.250 nan 0.000 0.442 93 A N 0.489 123.481 122.820 0.287 0.000 1.933 93 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 93 A C 2.202 179.874 177.584 0.148 0.000 1.175 93 A CA 1.393 53.617 52.037 0.312 0.000 0.628 93 A CB -0.497 18.620 19.000 0.195 0.000 0.814 93 A HN 0.167 nan 8.150 nan 0.000 0.444 94 V N 0.306 120.274 119.914 0.090 0.000 2.343 94 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 94 V C 2.601 178.718 176.094 0.038 0.000 1.051 94 V CA 2.144 64.473 62.300 0.048 0.000 1.036 94 V CB -0.561 31.276 31.823 0.025 0.000 0.654 94 V HN 0.482 nan 8.190 nan 0.000 0.451 95 K N 0.111 120.533 120.400 0.036 0.000 2.020 95 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 95 K C 2.202 178.829 176.600 0.045 0.000 1.050 95 K CA 2.374 58.675 56.287 0.022 0.000 0.929 95 K CB -0.679 31.824 32.500 0.005 0.000 0.714 95 K HN 0.535 nan 8.250 nan 0.000 0.443 96 T N 2.010 116.621 114.554 0.096 0.000 2.737 96 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 96 T C 2.042 176.777 174.700 0.058 0.000 1.038 96 T CA 1.144 63.308 62.100 0.106 0.000 1.144 96 T CB -0.125 68.870 68.868 0.211 0.000 0.866 96 T HN 0.136 nan 8.240 nan 0.000 0.434 97 L N 0.854 122.108 121.223 0.051 0.000 2.093 97 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 97 L C 2.874 179.753 176.870 0.016 0.000 1.085 97 L CA 0.821 55.676 54.840 0.025 0.000 0.755 97 L CB -0.587 41.487 42.059 0.024 0.000 0.904 97 L HN 0.213 nan 8.230 nan 0.000 0.435 98 S N 0.317 116.026 115.700 0.015 0.000 2.359 98 S HA -0.234 4.235 4.470 -0.001 0.000 0.224 98 S C 2.221 176.822 174.600 0.002 0.000 1.035 98 S CA 1.343 59.545 58.200 0.002 0.000 1.018 98 S CB -0.442 62.755 63.200 -0.005 0.000 0.876 98 S HN 0.507 nan 8.310 nan 0.000 0.448 99 A N 1.291 124.116 122.820 0.008 0.000 2.024 99 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 99 A C 1.767 179.354 177.584 0.005 0.000 1.164 99 A CA 1.307 53.348 52.037 0.007 0.000 0.643 99 A CB -0.388 18.620 19.000 0.013 0.000 0.806 99 A HN 0.597 nan 8.150 nan 0.000 0.451 100 E N -1.448 118.756 120.200 0.006 0.000 2.463 100 E HA 0.316 4.666 4.350 -0.001 0.000 0.193 100 E C 0.928 177.526 176.600 -0.003 0.000 1.041 100 E CA 0.167 56.568 56.400 0.001 0.000 0.879 100 E CB -0.036 29.665 29.700 0.001 0.000 0.997 100 E HN 0.683 nan 8.360 nan 0.000 0.478 101 G N 1.906 110.704 108.800 -0.003 0.000 2.160 101 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.251 101 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.251 101 G C 0.131 175.027 174.900 -0.005 0.000 1.008 101 G CA -0.008 45.087 45.100 -0.007 0.000 0.724 101 G HN 0.271 nan 8.290 nan 0.000 0.514 102 I N 0.635 121.204 120.570 -0.000 0.000 2.315 102 I HA 0.270 4.440 4.170 -0.001 0.000 0.291 102 I C 0.730 176.855 176.117 0.013 0.000 1.006 102 I CA -0.631 60.673 61.300 0.006 0.000 1.265 102 I CB 1.149 39.153 38.000 0.005 0.000 1.387 102 I HN -0.032 nan 8.210 nan 0.000 0.475 103 K N 4.765 125.180 120.400 0.024 0.000 2.298 103 K HA 0.373 4.692 4.320 -0.001 0.000 0.280 103 K C -0.052 176.588 176.600 0.067 0.000 1.032 103 K CA -0.278 56.030 56.287 0.035 0.000 0.958 103 K CB 0.998 33.533 32.500 0.059 0.000 0.978 103 K HN 0.663 nan 8.250 nan 0.000 0.472 104 T N -0.729 113.865 114.554 0.068 0.000 2.907 104 T HA 0.340 4.690 4.350 -0.001 0.000 0.292 104 T C -0.763 174.045 174.700 0.180 0.000 1.043 104 T CA -1.071 61.089 62.100 0.100 0.000 1.003 104 T CB 1.536 70.440 68.868 0.060 0.000 1.084 104 T HN 0.435 nan 8.240 nan 0.000 0.483 105 N N 1.533 120.350 118.700 0.195 0.000 2.540 105 N HA 0.325 5.064 4.740 -0.001 0.000 0.275 105 N C -1.309 174.288 175.510 0.145 0.000 1.053 105 N CA -0.606 52.592 53.050 0.246 0.000 0.876 105 N CB 1.453 40.095 38.487 0.259 0.000 1.284 105 N HN 0.582 nan 8.380 nan 0.000 0.518 106 V N 2.645 122.632 119.914 0.121 0.000 2.427 106 V HA 0.305 4.424 4.120 -0.001 0.000 0.268 106 V C 0.971 177.083 176.094 0.030 0.000 1.046 106 V CA -0.020 62.316 62.300 0.059 0.000 0.970 106 V CB 0.621 32.466 31.823 0.037 0.000 1.001 106 V HN 0.679 nan 8.190 nan 0.000 0.476 107 T N 4.538 119.087 114.554 -0.009 0.000 2.905 107 T HA 0.602 4.951 4.350 -0.001 0.000 0.283 107 T C 0.171 174.696 174.700 -0.293 0.000 1.031 107 T CA -0.572 61.485 62.100 -0.071 0.000 1.002 107 T CB 0.635 69.534 68.868 0.052 0.000 1.200 107 T HN 0.604 nan 8.240 nan 0.000 0.560 108 L N 0.829 121.593 121.223 -0.765 0.000 3.597 108 L HA -0.110 4.230 4.340 -0.001 0.000 0.440 108 L C -0.578 175.893 176.870 -0.666 0.000 1.277 108 L CA -0.152 54.146 54.840 -0.902 0.000 0.852 108 L CB -1.828 40.057 42.059 -0.291 0.000 1.708 108 L HN 0.291 nan 8.230 nan 0.000 0.885 109 V N 0.597 120.005 119.914 -0.843 0.000 2.370 109 V HA 0.288 4.407 4.120 -0.001 0.000 0.279 109 V C 0.539 176.212 176.094 -0.702 0.000 1.029 109 V CA 0.121 62.124 62.300 -0.495 0.000 0.870 109 V CB 1.351 33.013 31.823 -0.267 0.000 0.984 109 V HN 0.287 nan 8.190 nan 0.000 0.451 110 F N 2.086 121.995 119.950 -0.068 0.000 2.798 110 F HA 0.300 4.826 4.527 -0.001 0.000 0.328 110 F C 0.942 176.736 175.800 -0.011 0.000 1.098 110 F CA -0.087 57.896 58.000 -0.028 0.000 1.172 110 F CB 0.855 39.833 39.000 -0.036 0.000 1.072 110 F HN 0.534 nan 8.300 nan 0.000 0.555 111 S N -1.347 114.411 115.700 0.097 0.000 2.556 111 S HA 0.483 4.952 4.470 -0.001 0.000 0.271 111 S C -2.540 172.082 174.600 0.037 0.000 1.135 111 S CA -1.324 56.918 58.200 0.071 0.000 0.858 111 S CB 2.136 65.382 63.200 0.076 0.000 1.114 111 S HN -0.238 nan 8.310 nan 0.000 0.468 112 P HA 0.000 nan 4.420 nan 0.000 0.218 112 P C 1.567 178.909 177.300 0.071 0.000 1.148 112 P CA 1.865 64.998 63.100 0.054 0.000 0.822 112 P CB -0.182 31.561 31.700 0.071 0.000 0.784 113 A N -0.154 122.702 122.820 0.059 0.000 1.877 113 A HA -0.264 4.056 4.320 -0.001 0.000 0.216 113 A C 2.307 179.911 177.584 0.034 0.000 1.186 113 A CA 1.628 53.695 52.037 0.050 0.000 0.620 113 A CB -1.355 17.669 19.000 0.041 0.000 0.822 113 A HN 0.175 nan 8.150 nan 0.000 0.443 114 Q N -0.754 119.062 119.800 0.028 0.000 2.061 114 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 114 Q C 2.431 178.436 176.000 0.008 0.000 0.984 114 Q CA 1.531 57.341 55.803 0.011 0.000 0.846 114 Q CB -0.402 28.339 28.738 0.005 0.000 0.902 114 Q HN 0.693 nan 8.270 nan 0.000 0.421 115 A N 0.632 123.467 122.820 0.024 0.000 1.972 115 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 115 A C 1.994 179.660 177.584 0.136 0.000 1.169 115 A CA 1.085 53.162 52.037 0.067 0.000 0.635 115 A CB -0.580 18.417 19.000 -0.004 0.000 0.810 115 A HN 0.312 nan 8.150 nan 0.000 0.446 116 I N -0.283 120.343 120.570 0.093 0.000 2.179 116 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 116 I C 2.332 178.338 176.117 -0.184 0.000 1.088 116 I CA 1.232 62.512 61.300 -0.033 0.000 1.357 116 I CB -0.339 37.687 38.000 0.043 0.000 1.051 116 I HN 0.298 nan 8.210 nan 0.000 0.409 117 L N 0.399 121.567 121.223 -0.091 0.000 2.046 117 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 117 L C 2.854 179.651 176.870 -0.123 0.000 1.077 117 L CA 1.302 56.080 54.840 -0.103 0.000 0.747 117 L CB -0.923 41.103 42.059 -0.054 0.000 0.896 117 L HN 0.240 nan 8.230 nan 0.000 0.432 118 A N 0.337 123.106 122.820 -0.085 0.000 1.883 118 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 118 A C 2.577 180.076 177.584 -0.142 0.000 1.186 118 A CA 1.954 53.953 52.037 -0.064 0.000 0.624 118 A CB -0.784 18.218 19.000 0.003 0.000 0.822 118 A HN 0.400 nan 8.150 nan 0.000 0.444 119 A N -0.340 122.311 122.820 -0.281 0.000 1.877 119 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 119 A C 2.125 179.383 177.584 -0.544 0.000 1.186 119 A CA 1.755 53.441 52.037 -0.584 0.000 0.620 119 A CB -0.452 17.677 19.000 -1.451 0.000 0.822 119 A HN 0.504 nan 8.150 nan 0.000 0.443 120 K N -0.396 119.688 120.400 -0.527 0.000 2.147 120 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 120 K C 2.084 178.588 176.600 -0.159 0.000 1.049 120 K CA 1.109 57.220 56.287 -0.294 0.000 0.936 120 K CB -0.292 32.078 32.500 -0.218 0.000 0.722 120 K HN 0.457 nan 8.250 nan 0.000 0.446 121 A N 0.356 123.093 122.820 -0.139 0.000 2.168 121 A HA 0.088 4.408 4.320 -0.001 0.000 0.215 121 A C 1.345 178.889 177.584 -0.066 0.000 1.152 121 A CA 1.196 53.185 52.037 -0.081 0.000 0.716 121 A CB -0.172 18.793 19.000 -0.059 0.000 0.794 121 A HN 0.434 nan 8.150 nan 0.000 0.465 122 G N -2.108 106.638 108.800 -0.090 0.000 2.145 122 G HA2 0.205 4.164 3.960 -0.001 0.000 0.176 122 G HA3 0.205 4.164 3.960 -0.001 0.000 0.176 122 G C 0.292 175.159 174.900 -0.054 0.000 1.013 122 G CA 0.074 45.134 45.100 -0.066 0.000 0.689 122 G HN 1.501 nan 8.290 nan 0.000 0.506 123 A N -0.089 122.698 122.820 -0.055 0.000 2.540 123 A HA 0.590 4.910 4.320 -0.001 0.000 0.239 123 A C 1.632 179.183 177.584 -0.055 0.000 1.061 123 A CA 1.601 53.624 52.037 -0.024 0.000 0.758 123 A CB 0.245 19.252 19.000 0.011 0.000 0.991 123 A HN 0.774 nan 8.150 nan 0.000 0.502 124 T N 1.182 115.679 114.554 -0.095 0.000 2.770 124 T HA 0.044 4.393 4.350 -0.001 0.000 0.263 124 T C -0.158 174.276 174.700 -0.443 0.000 1.039 124 T CA 1.705 63.620 62.100 -0.308 0.000 1.142 124 T CB -0.299 68.330 68.868 -0.398 0.000 0.868 124 T HN 0.580 nan 8.240 nan 0.000 0.435 125 Y N -0.133 120.232 120.300 0.108 0.000 2.545 125 Y HA 0.577 5.126 4.550 -0.001 0.000 0.348 125 Y C -0.486 175.475 175.900 0.102 0.000 1.002 125 Y CA -2.025 56.150 58.100 0.124 0.000 1.039 125 Y CB 1.586 40.132 38.460 0.144 0.000 1.271 125 Y HN -0.187 nan 8.280 nan 0.000 0.467 126 V N -0.630 119.450 119.914 0.277 0.000 2.628 126 V HA 0.729 4.849 4.120 -0.001 0.000 0.306 126 V C -0.463 175.694 176.094 0.105 0.000 1.045 126 V CA -0.977 61.411 62.300 0.147 0.000 0.905 126 V CB 1.753 33.618 31.823 0.070 0.000 0.997 126 V HN 0.741 nan 8.190 nan 0.000 0.436 127 S N 4.474 120.219 115.700 0.075 0.000 2.532 127 S HA 0.491 4.960 4.470 -0.001 0.000 0.256 127 S C -2.706 171.944 174.600 0.083 0.000 1.298 127 S CA -0.923 57.335 58.200 0.097 0.000 1.166 127 S CB 0.953 64.269 63.200 0.192 0.000 1.022 127 S HN 0.700 nan 8.310 nan 0.000 0.480 128 P HA 0.211 nan 4.420 nan 0.000 0.271 128 P C -0.794 176.555 177.300 0.081 0.000 1.216 128 P CA -0.350 62.715 63.100 -0.060 0.000 0.771 128 P CB 0.189 31.833 31.700 -0.093 0.000 0.864 129 F N 3.094 122.770 119.950 -0.457 0.000 2.351 129 F HA 0.082 4.608 4.527 -0.001 0.000 0.362 129 F C 1.481 177.206 175.800 -0.126 0.000 1.131 129 F CA -0.618 57.195 58.000 -0.311 0.000 1.187 129 F CB -0.380 38.391 39.000 -0.383 0.000 1.434 129 F HN 0.070 nan 8.300 nan 0.000 0.553 130 V N 2.891 122.763 119.914 -0.069 0.000 2.244 130 V HA -0.202 3.918 4.120 -0.001 0.000 0.244 130 V C 2.426 178.461 176.094 -0.099 0.000 1.042 130 V CA 2.348 64.567 62.300 -0.136 0.000 1.006 130 V CB -1.063 30.529 31.823 -0.385 0.000 0.641 130 V HN 0.817 nan 8.190 nan 0.000 0.446 131 G N -0.257 108.422 108.800 -0.202 0.000 2.442 131 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.219 131 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.219 131 G C 1.724 176.688 174.900 0.106 0.000 1.141 131 G CA 0.674 45.760 45.100 -0.024 0.000 0.763 131 G HN 0.427 nan 8.290 nan 0.000 0.554 132 R N -0.806 119.794 120.500 0.167 0.000 2.115 132 R HA 0.099 4.438 4.340 -0.001 0.000 0.230 132 R C 2.558 178.976 176.300 0.197 0.000 1.111 132 R CA 0.860 57.098 56.100 0.231 0.000 0.976 132 R CB -0.272 30.290 30.300 0.436 0.000 0.870 132 R HN 0.291 nan 8.270 nan 0.000 0.445 133 M N 0.643 120.386 119.600 0.239 0.000 2.200 133 M HA -0.100 4.379 4.480 -0.001 0.000 0.265 133 M C 1.278 177.652 176.300 0.123 0.000 1.066 133 M CA 1.415 56.822 55.300 0.179 0.000 1.127 133 M CB -0.660 32.064 32.600 0.207 0.000 1.379 133 M HN -0.040 nan 8.290 nan 0.000 0.420 134 D N 0.934 121.412 120.400 0.132 0.000 2.133 134 D HA -0.169 4.471 4.640 -0.001 0.000 0.195 134 D C 1.359 177.725 176.300 0.111 0.000 0.997 134 D CA 1.312 55.395 54.000 0.138 0.000 0.840 134 D CB -0.229 40.699 40.800 0.214 0.000 0.947 134 D HN 0.282 nan 8.370 nan 0.000 0.452 135 D N -0.715 119.749 120.400 0.107 0.000 2.312 135 D HA -0.047 4.592 4.640 -0.001 0.000 0.211 135 D C 1.560 177.893 176.300 0.055 0.000 0.964 135 D CA 0.113 54.161 54.000 0.080 0.000 0.877 135 D CB 0.013 40.862 40.800 0.082 0.000 0.924 135 D HN 0.116 nan 8.370 nan 0.000 0.515 136 L N 0.498 121.752 121.223 0.051 0.000 2.552 136 L HA 0.002 4.341 4.340 -0.001 0.000 0.227 136 L C 0.971 177.861 176.870 0.033 0.000 1.146 136 L CA 0.490 55.348 54.840 0.030 0.000 0.858 136 L CB -0.995 41.075 42.059 0.019 0.000 0.969 136 L HN 0.101 nan 8.230 nan 0.000 0.451 137 S N -1.625 114.103 115.700 0.046 0.000 3.533 137 S HA -0.329 4.141 4.470 -0.001 0.000 0.347 137 S C 0.765 175.390 174.600 0.041 0.000 1.101 137 S CA 1.378 59.604 58.200 0.044 0.000 1.009 137 S CB -2.619 60.601 63.200 0.033 0.000 0.916 137 S HN 0.708 nan 8.310 nan 0.000 0.496 138 N N 1.296 120.025 118.700 0.048 0.000 2.230 138 N HA 0.168 4.908 4.740 -0.001 0.000 0.202 138 N C -0.635 174.911 175.510 0.059 0.000 1.119 138 N CA 0.161 53.240 53.050 0.047 0.000 0.851 138 N CB 0.273 38.787 38.487 0.045 0.000 0.990 138 N HN 0.558 nan 8.380 nan 0.000 0.497 139 D N 0.088 120.529 120.400 0.068 0.000 4.161 139 D HA -0.110 4.529 4.640 -0.001 0.000 0.246 139 D C 0.913 177.259 176.300 0.076 0.000 1.064 139 D CA 0.513 54.556 54.000 0.073 0.000 1.187 139 D CB -0.804 40.030 40.800 0.057 0.000 0.871 139 D HN 0.455 nan 8.370 nan 0.000 0.413 140 G N 2.535 111.387 108.800 0.088 0.000 2.448 140 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 140 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 140 G C 1.640 176.560 174.900 0.033 0.000 1.135 140 G CA 0.580 45.719 45.100 0.066 0.000 0.784 140 G HN 0.462 nan 8.290 nan 0.000 0.543 141 M N 0.034 119.666 119.600 0.054 0.000 2.254 141 M HA 0.078 4.558 4.480 -0.001 0.000 0.265 141 M C 2.445 178.763 176.300 0.031 0.000 1.066 141 M CA 0.873 56.199 55.300 0.043 0.000 1.123 141 M CB -0.502 32.150 32.600 0.087 0.000 1.388 141 M HN 0.242 nan 8.290 nan 0.000 0.425 142 R N 0.781 121.304 120.500 0.039 0.000 2.075 142 R HA -0.081 4.259 4.340 -0.001 0.000 0.232 142 R C 2.112 178.428 176.300 0.026 0.000 1.126 142 R CA 1.441 57.560 56.100 0.032 0.000 0.963 142 R CB -0.643 29.678 30.300 0.036 0.000 0.858 142 R HN 0.283 nan 8.270 nan 0.000 0.435 143 M N 0.006 119.625 119.600 0.031 0.000 2.159 143 M HA -0.120 4.360 4.480 -0.001 0.000 0.263 143 M C 1.712 178.011 176.300 -0.001 0.000 1.063 143 M CA 1.636 56.952 55.300 0.026 0.000 1.110 143 M CB -0.391 32.237 32.600 0.046 0.000 1.374 143 M HN 0.354 nan 8.290 nan 0.000 0.411 144 L N 0.858 122.072 121.223 -0.015 0.000 2.056 144 L HA 0.024 4.363 4.340 -0.001 0.000 0.207 144 L C 2.380 179.228 176.870 -0.037 0.000 1.078 144 L CA 2.290 57.104 54.840 -0.044 0.000 0.749 144 L CB -1.351 40.677 42.059 -0.052 0.000 0.901 144 L HN 0.368 nan 8.230 nan 0.000 0.433 145 G N -1.255 107.537 108.800 -0.013 0.000 2.432 145 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.219 145 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.219 145 G C 1.428 176.331 174.900 0.006 0.000 1.135 145 G CA 0.792 45.890 45.100 -0.003 0.000 0.767 145 G HN 0.545 nan 8.290 nan 0.000 0.550 146 E N -0.145 120.062 120.200 0.013 0.000 2.106 146 E HA -0.016 4.334 4.350 -0.001 0.000 0.192 146 E C 2.441 179.065 176.600 0.041 0.000 0.984 146 E CA 0.392 56.812 56.400 0.033 0.000 0.806 146 E CB -0.069 29.655 29.700 0.040 0.000 0.750 146 E HN 0.489 nan 8.360 nan 0.000 0.458 147 I N 0.526 121.090 120.570 -0.010 0.000 2.286 147 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 147 I C 2.324 178.388 176.117 -0.089 0.000 1.104 147 I CA 0.579 61.830 61.300 -0.081 0.000 1.397 147 I CB -0.064 37.812 38.000 -0.206 0.000 1.072 147 I HN -0.033 nan 8.210 nan 0.000 0.417 148 V N 0.856 120.734 119.914 -0.059 0.000 2.287 148 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 148 V C 2.517 178.659 176.094 0.081 0.000 1.053 148 V CA 2.260 64.564 62.300 0.006 0.000 1.027 148 V CB -0.577 31.243 31.823 -0.005 0.000 0.646 148 V HN 0.443 nan 8.190 nan 0.000 0.447 149 E N 0.346 120.583 120.200 0.062 0.000 2.051 149 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 149 E C 1.971 178.629 176.600 0.098 0.000 0.991 149 E CA 1.749 58.184 56.400 0.059 0.000 0.799 149 E CB -0.314 29.410 29.700 0.041 0.000 0.748 149 E HN 0.608 nan 8.360 nan 0.000 0.449 150 I N -0.351 120.333 120.570 0.190 0.000 2.252 150 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 150 I C 1.699 178.079 176.117 0.438 0.000 1.102 150 I CA 0.765 62.253 61.300 0.314 0.000 1.385 150 I CB -0.235 38.025 38.000 0.435 0.000 1.064 150 I HN 0.191 nan 8.210 nan 0.000 0.414 151 Y N 1.375 121.818 120.300 0.237 0.000 2.224 151 Y HA -0.192 4.358 4.550 -0.001 0.000 0.289 151 Y C 2.460 178.396 175.900 0.059 0.000 1.146 151 Y CA 0.934 59.191 58.100 0.262 0.000 1.182 151 Y CB -0.814 37.809 38.460 0.272 0.000 0.983 151 Y HN 0.258 nan 8.280 nan 0.000 0.524 152 N N 0.094 118.893 118.700 0.164 0.000 2.244 152 N HA -0.142 4.598 4.740 -0.001 0.000 0.183 152 N C 1.349 176.797 175.510 -0.103 0.000 1.016 152 N CA 1.006 54.074 53.050 0.031 0.000 0.866 152 N CB -0.488 38.016 38.487 0.028 0.000 0.980 152 N HN 0.354 nan 8.380 nan 0.000 0.430 153 N N 0.213 118.794 118.700 -0.198 0.000 2.166 153 N HA -0.126 4.614 4.740 -0.001 0.000 0.186 153 N C 0.787 175.910 175.510 -0.645 0.000 1.019 153 N CA 1.057 53.820 53.050 -0.478 0.000 0.856 153 N CB -0.231 37.804 38.487 -0.755 0.000 0.993 153 N HN 0.425 nan 8.380 nan 0.000 0.426 154 Y N -1.185 118.915 120.300 -0.332 0.000 2.445 154 Y HA 0.359 4.909 4.550 -0.000 0.000 0.247 154 Y C 1.433 176.994 175.900 -0.566 0.000 1.129 154 Y CA -0.215 57.538 58.100 -0.577 0.000 1.251 154 Y CB 0.105 37.884 38.460 -1.134 0.000 1.176 154 Y HN -0.012 nan 8.280 nan 0.000 0.522 155 G N 0.984 109.631 108.800 -0.256 0.000 2.341 155 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.292 155 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.292 155 G C -0.201 174.632 174.900 -0.112 0.000 1.021 155 G CA -0.200 44.823 45.100 -0.129 0.000 0.905 155 G HN 0.139 nan 8.290 nan 0.000 0.508 156 F N -0.413 119.483 119.950 -0.090 0.000 2.629 156 F HA 0.401 4.928 4.527 -0.001 0.000 0.377 156 F C 1.804 177.529 175.800 -0.124 0.000 1.101 156 F CA 0.675 58.551 58.000 -0.206 0.000 1.301 156 F CB 0.149 38.808 39.000 -0.568 0.000 1.062 156 F HN 0.384 nan 8.300 nan 0.000 0.583 157 E N 1.123 121.392 120.200 0.115 0.000 2.274 157 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 157 E C 0.999 177.628 176.600 0.048 0.000 0.996 157 E CA 0.980 57.416 56.400 0.059 0.000 0.840 157 E CB -0.976 28.740 29.700 0.027 0.000 0.772 157 E HN 0.576 nan 8.360 nan 0.000 0.491 158 T N 2.309 116.886 114.554 0.038 0.000 2.908 158 T HA 0.195 4.545 4.350 -0.001 0.000 0.301 158 T C -0.009 174.836 174.700 0.243 0.000 1.019 158 T CA 0.126 62.273 62.100 0.078 0.000 1.152 158 T CB 0.447 69.352 68.868 0.063 0.000 0.966 158 T HN 0.420 nan 8.240 nan 0.000 0.540 159 E N 2.217 122.541 120.200 0.207 0.000 2.204 159 E HA 0.354 4.703 4.350 -0.001 0.000 0.276 159 E C -0.249 176.553 176.600 0.337 0.000 0.974 159 E CA -0.615 55.964 56.400 0.299 0.000 0.815 159 E CB 1.641 31.527 29.700 0.309 0.000 1.119 159 E HN 0.522 nan 8.360 nan 0.000 0.393 160 I N 3.591 124.284 120.570 0.204 0.000 2.325 160 I HA 0.206 4.376 4.170 -0.001 0.000 0.291 160 I C 0.039 176.166 176.117 0.015 0.000 1.019 160 I CA -0.285 61.051 61.300 0.061 0.000 1.302 160 I CB 0.593 38.547 38.000 -0.076 0.000 1.401 160 I HN 0.315 nan 8.210 nan 0.000 0.485 161 I N 6.564 127.134 120.570 0.001 0.000 2.291 161 I HA 0.283 4.453 4.170 -0.001 0.000 0.290 161 I C 0.690 176.755 176.117 -0.088 0.000 1.050 161 I CA -0.433 60.812 61.300 -0.092 0.000 1.245 161 I CB 1.049 39.005 38.000 -0.072 0.000 1.405 161 I HN 0.631 nan 8.210 nan 0.000 0.478 162 A N 5.949 128.696 122.820 -0.120 0.000 2.515 162 A HA 0.576 4.895 4.320 -0.001 0.000 0.263 162 A C 0.371 177.859 177.584 -0.158 0.000 1.096 162 A CA 0.072 52.030 52.037 -0.131 0.000 0.769 162 A CB -0.021 18.899 19.000 -0.133 0.000 1.040 162 A HN 0.811 nan 8.150 nan 0.000 0.505 163 A N 2.141 124.850 122.820 -0.184 0.000 2.389 163 A HA 0.793 5.112 4.320 -0.001 0.000 0.293 163 A C 0.848 178.167 177.584 -0.442 0.000 1.186 163 A CA 0.116 51.972 52.037 -0.301 0.000 0.828 163 A CB 0.659 19.469 19.000 -0.316 0.000 1.369 163 A HN 2.233 nan 8.150 nan 0.000 0.446 164 S N -1.324 114.016 115.700 -0.600 0.000 3.682 164 S HA -0.136 4.334 4.470 -0.001 0.000 0.354 164 S C -0.198 174.199 174.600 -0.338 0.000 1.034 164 S CA 0.405 58.322 58.200 -0.472 0.000 1.084 164 S CB -1.703 61.227 63.200 -0.450 0.000 0.903 164 S HN 0.738 nan 8.310 nan 0.000 0.470 165 I N 2.342 122.746 120.570 -0.276 0.000 2.371 165 I HA 0.384 4.554 4.170 -0.001 0.000 0.290 165 I C 1.496 177.575 176.117 -0.063 0.000 1.028 165 I CA -0.145 61.033 61.300 -0.203 0.000 1.345 165 I CB 1.174 39.092 38.000 -0.137 0.000 1.407 165 I HN 0.315 nan 8.210 nan 0.000 0.501 166 R N 4.477 125.009 120.500 0.053 0.000 2.369 166 R HA 0.215 4.554 4.340 -0.001 0.000 0.210 166 R C -0.398 175.871 176.300 -0.052 0.000 0.881 166 R CA 0.112 56.206 56.100 -0.010 0.000 1.031 166 R CB 0.197 30.544 30.300 0.078 0.000 1.184 166 R HN 0.852 nan 8.270 nan 0.000 0.581 167 H N -3.984 115.120 119.070 0.056 0.000 3.014 167 H HA 0.347 4.902 4.556 -0.001 0.000 0.337 167 H C -2.647 172.646 175.328 -0.058 0.000 1.320 167 H CA -1.825 54.189 56.048 -0.057 0.000 1.128 167 H CB 0.639 30.318 29.762 -0.139 0.000 1.862 167 H HN -0.364 nan 8.280 nan 0.000 0.536 168 P HA -0.194 nan 4.420 nan 0.000 0.216 168 P C 1.448 178.791 177.300 0.071 0.000 1.150 168 P CA 1.587 64.718 63.100 0.051 0.000 0.843 168 P CB 0.130 31.842 31.700 0.020 0.000 0.787 169 M N -2.105 117.582 119.600 0.145 0.000 2.229 169 M HA -0.142 4.337 4.480 -0.001 0.000 0.264 169 M C 2.006 178.374 176.300 0.113 0.000 1.063 169 M CA 1.637 56.994 55.300 0.095 0.000 1.114 169 M CB -1.902 30.717 32.600 0.032 0.000 1.387 169 M HN 0.189 nan 8.290 nan 0.000 0.420 170 H N -0.934 118.190 119.070 0.090 0.000 2.352 170 H HA -0.120 4.436 4.556 -0.001 0.000 0.299 170 H C 2.147 177.438 175.328 -0.061 0.000 1.097 170 H CA 1.401 57.410 56.048 -0.065 0.000 1.311 170 H CB 0.178 29.780 29.762 -0.266 0.000 1.377 170 H HN 0.117 nan 8.280 nan 0.000 0.504 171 V N 0.022 119.977 119.914 0.069 0.000 2.307 171 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 171 V C 2.385 178.471 176.094 -0.013 0.000 1.045 171 V CA 1.408 63.707 62.300 -0.001 0.000 1.024 171 V CB -0.364 31.442 31.823 -0.029 0.000 0.651 171 V HN 0.252 nan 8.190 nan 0.000 0.449 172 V N -0.054 119.858 119.914 -0.004 0.000 2.307 172 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 172 V C 2.425 178.513 176.094 -0.009 0.000 1.045 172 V CA 2.063 64.352 62.300 -0.018 0.000 1.024 172 V CB -0.649 31.165 31.823 -0.015 0.000 0.651 172 V HN 0.606 nan 8.190 nan 0.000 0.449 173 E N 0.246 120.457 120.200 0.018 0.000 2.106 173 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 173 E C 2.325 178.928 176.600 0.005 0.000 0.984 173 E CA 1.217 57.629 56.400 0.020 0.000 0.806 173 E CB -0.317 29.414 29.700 0.053 0.000 0.750 173 E HN 0.599 nan 8.360 nan 0.000 0.458 174 A N 1.595 124.416 122.820 0.000 0.000 1.902 174 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 174 A C 2.409 179.969 177.584 -0.041 0.000 1.181 174 A CA 1.665 53.686 52.037 -0.027 0.000 0.623 174 A CB -0.619 18.354 19.000 -0.045 0.000 0.818 174 A HN 0.293 nan 8.150 nan 0.000 0.443 175 A N -0.345 122.447 122.820 -0.047 0.000 1.902 175 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 175 A C 2.147 179.698 177.584 -0.055 0.000 1.181 175 A CA 1.526 53.526 52.037 -0.061 0.000 0.623 175 A CB -0.586 18.371 19.000 -0.071 0.000 0.818 175 A HN 0.473 nan 8.150 nan 0.000 0.443 176 L N -1.109 120.090 121.223 -0.041 0.000 2.201 176 L HA -0.125 4.215 4.340 -0.001 0.000 0.212 176 L C 2.590 179.442 176.870 -0.029 0.000 1.105 176 L CA 1.074 55.893 54.840 -0.035 0.000 0.775 176 L CB -0.330 41.715 42.059 -0.025 0.000 0.913 176 L HN 0.448 nan 8.230 nan 0.000 0.440 177 M N -1.145 118.440 119.600 -0.025 0.000 2.506 177 M HA 0.143 4.623 4.480 -0.001 0.000 0.260 177 M C 1.231 177.518 176.300 -0.022 0.000 1.104 177 M CA 0.890 56.178 55.300 -0.019 0.000 1.112 177 M CB 0.055 32.646 32.600 -0.016 0.000 1.401 177 M HN 0.331 nan 8.290 nan 0.000 0.473 178 G N 1.684 110.462 108.800 -0.036 0.000 2.204 178 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.244 178 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.244 178 G C -0.085 174.798 174.900 -0.027 0.000 1.062 178 G CA -0.214 44.861 45.100 -0.041 0.000 0.798 178 G HN 0.307 nan 8.290 nan 0.000 0.496 179 V N -0.308 119.583 119.914 -0.038 0.000 2.999 179 V HA 0.158 4.277 4.120 -0.001 0.000 0.307 179 V C 1.584 177.655 176.094 -0.038 0.000 1.084 179 V CA 0.439 62.716 62.300 -0.039 0.000 1.155 179 V CB 0.685 32.469 31.823 -0.065 0.000 0.975 179 V HN 0.308 nan 8.190 nan 0.000 0.490 180 D N 1.638 122.030 120.400 -0.014 0.000 2.097 180 D HA 0.069 4.709 4.640 -0.001 0.000 0.197 180 D C 0.411 176.663 176.300 -0.081 0.000 0.984 180 D CA 1.731 55.730 54.000 -0.000 0.000 0.826 180 D CB 0.329 41.171 40.800 0.069 0.000 0.973 180 D HN 0.502 nan 8.370 nan 0.000 0.460 181 I N 0.151 120.633 120.570 -0.148 0.000 2.722 181 I HA 0.192 4.361 4.170 -0.001 0.000 0.295 181 I C -0.967 174.989 176.117 -0.269 0.000 1.161 181 I CA -0.967 60.144 61.300 -0.315 0.000 1.032 181 I CB 3.493 41.155 38.000 -0.564 0.000 1.244 181 I HN -0.311 nan 8.210 nan 0.000 0.421 182 V N 4.397 124.153 119.914 -0.263 0.000 2.540 182 V HA 0.614 4.734 4.120 -0.001 0.000 0.302 182 V C -0.597 175.395 176.094 -0.170 0.000 1.035 182 V CA 0.041 62.229 62.300 -0.186 0.000 0.873 182 V CB 1.936 33.684 31.823 -0.125 0.000 0.992 182 V HN 0.832 nan 8.190 nan 0.000 0.428 183 T N 8.872 123.355 114.554 -0.118 0.000 2.794 183 T HA 0.721 5.071 4.350 -0.001 0.000 0.280 183 T C -0.495 174.186 174.700 -0.032 0.000 0.987 183 T CA -0.524 61.567 62.100 -0.015 0.000 0.993 183 T CB 0.521 69.418 68.868 0.049 0.000 0.939 183 T HN 0.998 nan 8.240 nan 0.000 0.449 184 M N 4.050 123.660 119.600 0.016 0.000 2.575 184 M HA 0.704 5.184 4.480 -0.001 0.000 0.284 184 M C -3.053 173.280 176.300 0.054 0.000 1.253 184 M CA -2.465 52.839 55.300 0.007 0.000 0.861 184 M CB 1.990 34.592 32.600 0.003 0.000 1.733 184 M HN 0.197 nan 8.290 nan 0.000 0.462 185 P HA 0.121 nan 4.420 nan 0.000 0.271 185 P C 0.010 177.405 177.300 0.158 0.000 1.218 185 P CA -0.208 62.954 63.100 0.104 0.000 0.780 185 P CB 0.329 32.075 31.700 0.077 0.000 0.901 186 F N 3.201 123.195 119.950 0.074 0.000 2.120 186 F HA -0.280 4.246 4.527 -0.001 0.000 0.300 186 F C 2.199 178.071 175.800 0.120 0.000 1.095 186 F CA 2.333 60.403 58.000 0.116 0.000 1.249 186 F CB -0.910 38.150 39.000 0.101 0.000 0.995 186 F HN 0.369 nan 8.300 nan 0.000 0.480 187 A N -0.370 122.542 122.820 0.154 0.000 1.948 187 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 187 A C 2.331 179.904 177.584 -0.017 0.000 1.177 187 A CA 2.130 54.204 52.037 0.061 0.000 0.636 187 A CB -1.401 17.661 19.000 0.104 0.000 0.815 187 A HN 0.291 nan 8.150 nan 0.000 0.449 188 V N -0.498 119.416 119.914 0.000 0.000 2.307 188 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 188 V C 2.460 178.524 176.094 -0.049 0.000 1.045 188 V CA 1.833 64.127 62.300 -0.011 0.000 1.024 188 V CB -0.780 31.045 31.823 0.003 0.000 0.651 188 V HN 0.592 nan 8.190 nan 0.000 0.449 189 L N 0.321 121.497 121.223 -0.079 0.000 2.042 189 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 189 L C 2.441 179.267 176.870 -0.074 0.000 1.076 189 L CA 1.992 56.780 54.840 -0.086 0.000 0.749 189 L CB -0.767 41.261 42.059 -0.052 0.000 0.893 189 L HN 0.361 nan 8.230 nan 0.000 0.432 190 E N -0.406 119.653 120.200 -0.234 0.000 2.097 190 E HA -0.293 4.057 4.350 -0.001 0.000 0.196 190 E C 2.186 178.788 176.600 0.002 0.000 1.000 190 E CA 1.649 57.943 56.400 -0.176 0.000 0.804 190 E CB -0.139 29.418 29.700 -0.237 0.000 0.740 190 E HN 0.542 nan 8.360 nan 0.000 0.454 191 K N 0.234 120.622 120.400 -0.020 0.000 2.147 191 K HA -0.152 4.168 4.320 -0.001 0.000 0.205 191 K C 2.018 178.619 176.600 0.002 0.000 1.049 191 K CA 0.663 56.949 56.287 -0.002 0.000 0.936 191 K CB -0.049 32.446 32.500 -0.008 0.000 0.722 191 K HN 0.009 nan 8.250 nan 0.000 0.446 192 L N -0.122 121.083 121.223 -0.031 0.000 2.187 192 L HA -0.143 4.196 4.340 -0.001 0.000 0.213 192 L C 1.792 178.552 176.870 -0.184 0.000 1.100 192 L CA 1.614 56.378 54.840 -0.126 0.000 0.765 192 L CB -0.707 41.216 42.059 -0.226 0.000 0.904 192 L HN 0.089 nan 8.230 nan 0.000 0.437 193 F N -0.427 119.402 119.950 -0.202 0.000 2.407 193 F HA -0.058 4.468 4.527 -0.001 0.000 0.299 193 F C 1.415 177.147 175.800 -0.114 0.000 1.097 193 F CA 0.665 58.541 58.000 -0.206 0.000 1.422 193 F CB -0.305 38.515 39.000 -0.299 0.000 1.067 193 F HN -0.062 nan 8.300 nan 0.000 0.539 194 K N 0.222 120.679 120.400 0.095 0.000 2.130 194 K HA 0.306 4.626 4.320 -0.001 0.000 0.268 194 K C -0.786 175.879 176.600 0.109 0.000 0.983 194 K CA -0.408 55.924 56.287 0.076 0.000 0.893 194 K CB 1.591 34.111 32.500 0.034 0.000 1.066 194 K HN 0.003 nan 8.250 nan 0.000 0.450 195 H N 3.038 122.101 119.070 -0.012 0.000 3.123 195 H HA 0.094 4.650 4.556 -0.001 0.000 0.346 195 H C -2.328 172.993 175.328 -0.011 0.000 1.138 195 H CA -1.390 54.647 56.048 -0.018 0.000 1.273 195 H CB 2.388 32.132 29.762 -0.029 0.000 1.926 195 H HN 0.315 nan 8.280 nan 0.000 0.524 196 P HA -0.116 nan 4.420 nan 0.000 0.220 196 P C 1.438 178.805 177.300 0.111 0.000 1.148 196 P CA 0.860 63.951 63.100 -0.015 0.000 0.803 196 P CB 0.428 32.062 31.700 -0.110 0.000 0.782 197 M N -0.821 118.964 119.600 0.309 0.000 2.349 197 M HA -0.026 4.453 4.480 -0.001 0.000 0.266 197 M C 1.920 178.287 176.300 0.112 0.000 1.076 197 M CA 1.375 56.794 55.300 0.198 0.000 1.126 197 M CB -1.893 30.822 32.600 0.191 0.000 1.392 197 M HN -0.047 nan 8.290 nan 0.000 0.440 198 T N 0.961 115.592 114.554 0.128 0.000 2.708 198 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 198 T C 1.338 176.070 174.700 0.052 0.000 1.037 198 T CA 1.528 63.659 62.100 0.052 0.000 1.146 198 T CB -0.251 68.648 68.868 0.052 0.000 0.865 198 T HN 0.304 nan 8.240 nan 0.000 0.435 199 D N 1.199 121.639 120.400 0.066 0.000 2.117 199 D HA -0.014 4.625 4.640 -0.001 0.000 0.197 199 D C 2.153 178.491 176.300 0.063 0.000 0.987 199 D CA 0.746 54.780 54.000 0.057 0.000 0.829 199 D CB -0.418 40.409 40.800 0.046 0.000 0.961 199 D HN 0.309 nan 8.370 nan 0.000 0.460 200 L N 0.581 121.841 121.223 0.061 0.000 2.056 200 L HA -0.042 4.297 4.340 -0.001 0.000 0.207 200 L C 2.587 179.498 176.870 0.069 0.000 1.078 200 L CA 1.319 56.195 54.840 0.059 0.000 0.749 200 L CB -0.615 41.475 42.059 0.051 0.000 0.901 200 L HN 0.085 nan 8.230 nan 0.000 0.433 201 G N 0.066 108.903 108.800 0.062 0.000 2.422 201 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.218 201 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.218 201 G C 1.590 176.559 174.900 0.115 0.000 1.146 201 G CA 0.538 45.677 45.100 0.066 0.000 0.769 201 G HN 0.274 nan 8.290 nan 0.000 0.547 202 I N 0.421 121.054 120.570 0.106 0.000 2.252 202 I HA -0.122 4.047 4.170 -0.001 0.000 0.245 202 I C 2.737 179.016 176.117 0.270 0.000 1.102 202 I CA 1.087 62.499 61.300 0.186 0.000 1.385 202 I CB -0.191 37.874 38.000 0.108 0.000 1.064 202 I HN 0.243 nan 8.210 nan 0.000 0.414 203 E N 0.279 120.577 120.200 0.163 0.000 2.077 203 E HA -0.275 4.075 4.350 -0.001 0.000 0.193 203 E C 2.204 178.880 176.600 0.127 0.000 0.989 203 E CA 0.976 57.454 56.400 0.130 0.000 0.800 203 E CB -0.085 29.665 29.700 0.084 0.000 0.746 203 E HN 0.189 nan 8.360 nan 0.000 0.452 204 R N 0.794 121.370 120.500 0.128 0.000 2.092 204 R HA -0.122 4.218 4.340 -0.001 0.000 0.231 204 R C 1.952 178.326 176.300 0.123 0.000 1.119 204 R CA 1.090 57.250 56.100 0.100 0.000 0.970 204 R CB -0.778 29.571 30.300 0.081 0.000 0.864 204 R HN 0.246 nan 8.270 nan 0.000 0.440 205 F N 0.264 120.233 119.950 0.030 0.000 2.126 205 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 205 F C 1.752 177.619 175.800 0.112 0.000 1.096 205 F CA 1.848 59.869 58.000 0.034 0.000 1.255 205 F CB -0.250 38.788 39.000 0.064 0.000 0.997 205 F HN 0.003 nan 8.300 nan 0.000 0.479 206 M N 0.249 119.788 119.600 -0.102 0.000 2.229 206 M HA -0.141 4.339 4.480 -0.001 0.000 0.264 206 M C 2.072 178.344 176.300 -0.047 0.000 1.063 206 M CA 1.592 56.803 55.300 -0.149 0.000 1.114 206 M CB -0.546 32.068 32.600 0.022 0.000 1.387 206 M HN 0.179 nan 8.290 nan 0.000 0.420 207 E N 0.440 120.635 120.200 -0.008 0.000 2.153 207 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 207 E C 1.255 177.851 176.600 -0.008 0.000 0.988 207 E CA 0.983 57.386 56.400 0.005 0.000 0.811 207 E CB -0.018 29.692 29.700 0.016 0.000 0.746 207 E HN 0.485 nan 8.360 nan 0.000 0.466 208 D N -0.750 119.611 120.400 -0.065 0.000 2.213 208 D HA -0.084 4.556 4.640 -0.001 0.000 0.205 208 D C 1.425 177.664 176.300 -0.103 0.000 0.961 208 D CA 0.505 54.440 54.000 -0.108 0.000 0.853 208 D CB -0.286 40.402 40.800 -0.186 0.000 0.967 208 D HN 0.268 nan 8.370 nan 0.000 0.496 209 W N 1.655 122.872 121.300 -0.139 0.000 2.381 209 W HA -0.053 4.606 4.660 -0.001 0.000 0.301 209 W C 2.491 179.021 176.519 0.019 0.000 1.205 209 W CA 0.488 57.782 57.345 -0.084 0.000 1.285 209 W CB 0.116 29.421 29.460 -0.259 0.000 1.133 209 W HN -0.089 nan 8.180 nan 0.000 0.521 210 K N 0.706 121.228 120.400 0.204 0.000 1.978 210 K HA -0.225 4.095 4.320 -0.001 0.000 0.214 210 K C 1.916 178.577 176.600 0.102 0.000 1.049 210 K CA 1.917 58.277 56.287 0.120 0.000 0.939 210 K CB -0.288 32.249 32.500 0.060 0.000 0.721 210 K HN -0.040 nan 8.250 nan 0.000 0.441 211 K N -0.220 120.224 120.400 0.074 0.000 2.015 211 K HA -0.286 4.034 4.320 -0.001 0.000 0.220 211 K C 2.175 178.812 176.600 0.062 0.000 1.055 211 K CA 2.296 58.612 56.287 0.048 0.000 0.951 211 K CB -0.601 31.917 32.500 0.030 0.000 0.725 211 K HN 0.245 nan 8.250 nan 0.000 0.449 212 Y N 1.752 122.055 120.300 0.004 0.000 2.181 212 Y HA -0.269 4.281 4.550 -0.001 0.000 0.284 212 Y C 1.728 177.671 175.900 0.071 0.000 1.179 212 Y CA 1.573 59.685 58.100 0.020 0.000 1.179 212 Y CB -0.271 38.184 38.460 -0.008 0.000 0.973 212 Y HN 0.018 nan 8.280 nan 0.000 0.519 213 L N -0.263 120.945 121.223 -0.026 0.000 2.072 213 L HA -0.152 4.188 4.340 -0.001 0.000 0.205 213 L C 2.293 179.090 176.870 -0.123 0.000 1.079 213 L CA 1.519 56.291 54.840 -0.114 0.000 0.752 213 L CB -0.539 41.556 42.059 0.060 0.000 0.906 213 L HN 0.099 nan 8.230 nan 0.000 0.436 214 E N 0.289 120.452 120.200 -0.061 0.000 2.209 214 E HA -0.136 4.214 4.350 -0.001 0.000 0.196 214 E C 0.445 176.997 176.600 -0.079 0.000 0.993 214 E CA 0.707 57.075 56.400 -0.053 0.000 0.819 214 E CB -0.068 29.617 29.700 -0.025 0.000 0.745 214 E HN 0.357 nan 8.360 nan 0.000 0.477 215 N N 0.620 119.248 118.700 -0.121 0.000 3.209 215 N HA 0.259 4.999 4.740 -0.001 0.000 0.309 215 N C -0.645 174.774 175.510 -0.152 0.000 1.384 215 N CA 0.082 53.064 53.050 -0.113 0.000 1.173 215 N CB 0.629 39.064 38.487 -0.086 0.000 1.460 215 N HN 0.058 nan 8.380 nan 0.000 0.534 216 L N 0.000 121.144 121.223 -0.132 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 216 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 216 L CB 0.000 41.979 42.059 -0.133 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502