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 2aew_1_B DATA FIRST_RESID 31 DATA SEQUENCE KEPKFTKcRS PERETFScHW TDXXXXXXXX XGPIQLFYTR RXXXXXXQEW DATA SEQUENCE KEcPDYVSAG ENScYFNSSF TSIWIPYcIK LTSNGGTVDE KcFSVDEIVQ DATA SEQUENCE PDPPIALNWT LLNVSLTGIH ADIQVRWEAP RNADIQKGWM VLEYELQYKE DATA SEQUENCE VNETKWKMMD PILTTSVPVY SLKVDKEYEV RVRSKQRNSG NYGEFSEVLY DATA SEQUENCE VTL 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.593 176.600 -0.012 0.000 0.988 31 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 31 K CB 0.000 nan 32.500 nan 0.000 1.064 32 E N 1.107 121.300 120.200 -0.011 0.000 3.733 32 E HA 0.138 4.488 4.350 0.000 0.000 0.172 32 E C -2.906 173.689 176.600 -0.009 0.000 1.032 32 E CA -0.409 55.984 56.400 -0.012 0.000 1.532 32 E CB 1.165 30.865 29.700 0.000 0.000 1.149 32 E HN 0.452 nan 8.360 nan 0.000 0.373 33 P HA 0.357 nan 4.420 nan 0.000 0.276 33 P C -0.668 176.599 177.300 -0.055 0.000 1.261 33 P CA -0.465 62.631 63.100 -0.007 0.000 0.800 33 P CB 1.161 32.869 31.700 0.015 0.000 1.066 34 K N 0.168 120.569 120.400 0.002 0.000 2.512 34 K HA 0.430 4.750 4.320 0.000 0.000 0.263 34 K C -0.504 176.144 176.600 0.079 0.000 0.966 34 K CA -0.747 55.531 56.287 -0.014 0.000 0.851 34 K CB 1.109 33.650 32.500 0.069 0.000 1.395 34 K HN 0.380 nan 8.250 nan 0.000 0.440 35 F N 1.330 121.417 119.950 0.229 0.000 2.504 35 F HA -0.020 4.507 4.527 0.000 0.000 0.369 35 F C 1.979 177.905 175.800 0.210 0.000 1.082 35 F CA 0.255 58.424 58.000 0.281 0.000 1.216 35 F CB 0.853 39.999 39.000 0.245 0.000 1.108 35 F HN 0.628 nan 8.300 nan 0.000 0.554 36 T N -0.451 114.353 114.554 0.416 0.000 2.983 36 T HA 0.129 4.479 4.350 0.000 0.000 0.250 36 T C 0.327 175.149 174.700 0.203 0.000 1.037 36 T CA 0.199 62.446 62.100 0.244 0.000 1.142 36 T CB 0.281 69.251 68.868 0.170 0.000 0.876 36 T HN 0.510 nan 8.240 nan 0.000 0.455 37 K N -0.976 119.575 120.400 0.251 0.000 2.598 37 K HA 0.531 4.851 4.320 0.000 0.000 0.271 37 K C -2.276 174.417 176.600 0.155 0.000 0.947 37 K CA -0.859 55.516 56.287 0.146 0.000 0.854 37 K CB 2.091 34.642 32.500 0.085 0.000 1.401 37 K HN 0.213 nan 8.250 nan 0.000 0.415 38 c N 2.228 120.811 118.600 -0.029 0.000 2.441 38 c HA 0.696 5.266 4.570 0.000 0.000 0.318 38 c C -0.875 173.120 174.090 -0.159 0.000 1.222 38 c CA -0.616 55.639 56.329 -0.122 0.000 1.474 38 c CB 1.261 43.465 42.510 -0.510 0.000 2.125 38 c HN 0.894 nan 8.230 nan 0.000 0.479 39 R N 1.595 122.084 120.500 -0.019 0.000 2.626 39 R HA 0.568 4.908 4.340 0.000 0.000 0.274 39 R C -1.247 175.095 176.300 0.071 0.000 1.031 39 R CA -0.021 56.060 56.100 -0.031 0.000 0.898 39 R CB 1.762 32.069 30.300 0.011 0.000 1.222 39 R HN 0.706 nan 8.270 nan 0.000 0.455 40 S N 4.426 120.128 115.700 0.004 0.000 2.438 40 S HA 0.395 4.865 4.470 0.000 0.000 0.316 40 S C -1.741 172.888 174.600 0.049 0.000 1.084 40 S CA -1.813 56.435 58.200 0.080 0.000 1.107 40 S CB 1.453 64.653 63.200 0.000 0.000 0.981 40 S HN 0.592 nan 8.310 nan 0.000 0.466 41 P HA 0.035 nan 4.420 nan 0.000 0.221 41 P C 0.443 177.774 177.300 0.052 0.000 1.155 41 P CA 0.857 63.990 63.100 0.056 0.000 0.812 41 P CB 0.203 31.948 31.700 0.074 0.000 0.801 42 E N -0.472 119.779 120.200 0.085 0.000 2.876 42 E HA 0.120 4.470 4.350 0.000 0.000 0.208 42 E C 0.706 177.388 176.600 0.137 0.000 0.981 42 E CA -0.623 55.834 56.400 0.095 0.000 1.174 42 E CB -0.649 29.118 29.700 0.112 0.000 1.047 42 E HN 0.011 nan 8.360 nan 0.000 0.477 43 R N 0.313 120.878 120.500 0.108 0.000 3.989 43 R HA -0.200 4.140 4.340 0.000 0.000 0.377 43 R C 0.139 176.623 176.300 0.308 0.000 1.158 43 R CA 1.867 58.047 56.100 0.134 0.000 1.035 43 R CB -0.970 29.340 30.300 0.016 0.000 1.557 43 R HN 0.298 nan 8.270 nan 0.000 0.551 44 E N -0.952 119.392 120.200 0.241 0.000 2.441 44 E HA 0.070 4.420 4.350 0.000 0.000 0.212 44 E C 0.428 177.117 176.600 0.148 0.000 0.840 44 E CA 1.075 57.583 56.400 0.181 0.000 1.143 44 E CB 1.177 30.938 29.700 0.101 0.000 1.153 44 E HN 0.521 nan 8.360 nan 0.000 0.539 45 T N -0.824 113.834 114.554 0.172 0.000 2.883 45 T HA 0.655 5.005 4.350 0.000 0.000 0.296 45 T C -0.796 174.066 174.700 0.271 0.000 1.117 45 T CA -0.933 61.252 62.100 0.141 0.000 1.006 45 T CB 1.896 70.835 68.868 0.120 0.000 1.191 45 T HN 0.072 nan 8.240 nan 0.000 0.508 46 F N -1.270 118.700 119.950 0.033 0.000 2.719 46 F HA 0.816 5.343 4.527 0.000 0.000 0.309 46 F C -1.066 174.817 175.800 0.138 0.000 1.138 46 F CA -0.883 57.135 58.000 0.029 0.000 0.943 46 F CB 1.075 39.997 39.000 -0.131 0.000 1.304 46 F HN 0.971 nan 8.300 nan 0.000 0.445 47 S N 0.348 116.176 115.700 0.215 0.000 2.595 47 S HA 0.862 5.332 4.470 0.000 0.000 0.281 47 S C -1.602 173.051 174.600 0.089 0.000 1.117 47 S CA -0.781 57.475 58.200 0.093 0.000 0.873 47 S CB 1.547 64.787 63.200 0.068 0.000 1.108 47 S HN 1.024 nan 8.310 nan 0.000 0.477 48 c N 2.112 120.706 118.600 -0.010 0.000 2.563 48 c HA 0.742 5.312 4.570 0.000 0.000 0.314 48 c C -0.498 173.523 174.090 -0.114 0.000 1.199 48 c CA -0.443 55.943 56.329 0.094 0.000 1.564 48 c CB 0.741 43.447 42.510 0.326 0.000 2.173 48 c HN 0.933 nan 8.230 nan 0.000 0.485 49 H N 0.478 119.707 119.070 0.266 0.000 2.731 49 H HA 0.576 5.132 4.556 0.000 0.000 0.368 49 H C -0.880 174.658 175.328 0.350 0.000 1.168 49 H CA -0.135 55.949 56.048 0.060 0.000 1.181 49 H CB 2.073 31.808 29.762 -0.044 0.000 1.743 49 H HN 0.904 nan 8.280 nan 0.000 0.547 50 W N -0.082 121.390 121.300 0.287 0.000 3.018 50 W HA 0.508 5.168 4.660 0.000 0.000 0.352 50 W C -0.677 175.897 176.519 0.092 0.000 1.230 50 W CA -1.053 56.381 57.345 0.147 0.000 1.162 50 W CB -0.035 29.416 29.460 -0.015 0.000 1.483 50 W HN 0.596 nan 8.180 nan 0.000 0.584 51 T N -1.315 113.446 114.554 0.344 0.000 2.862 51 T HA 0.372 4.722 4.350 0.000 0.000 0.276 51 T C -0.014 174.847 174.700 0.269 0.000 0.974 51 T CA -0.562 61.663 62.100 0.208 0.000 0.966 51 T CB 1.051 70.002 68.868 0.138 0.000 1.072 51 T HN 0.490 nan 8.240 nan 0.000 0.538 63 P HA 0.526 nan 4.420 nan 0.000 0.293 63 P C -0.301 176.963 177.300 -0.060 0.000 1.313 63 P CA -0.338 62.737 63.100 -0.042 0.000 0.787 63 P CB 1.461 33.132 31.700 -0.048 0.000 0.910 64 I N 2.826 123.356 120.570 -0.067 0.000 2.472 64 I HA 0.247 4.417 4.170 0.000 0.000 0.290 64 I C 0.671 176.684 176.117 -0.174 0.000 1.016 64 I CA -0.201 61.017 61.300 -0.137 0.000 1.348 64 I CB 0.669 38.596 38.000 -0.122 0.000 1.417 64 I HN 0.299 nan 8.210 nan 0.000 0.521 65 Q N 4.936 124.613 119.800 -0.204 0.000 2.377 65 Q HA 0.528 4.868 4.340 0.000 0.000 0.279 65 Q C -1.645 174.240 176.000 -0.190 0.000 1.049 65 Q CA -0.903 54.832 55.803 -0.114 0.000 0.825 65 Q CB 3.184 31.872 28.738 -0.084 0.000 1.401 65 Q HN 0.358 nan 8.270 nan 0.000 0.404 66 L N 1.968 123.097 121.223 -0.157 0.000 2.346 66 L HA 0.667 5.007 4.340 0.000 0.000 0.276 66 L C -1.890 174.870 176.870 -0.182 0.000 1.006 66 L CA -0.344 54.459 54.840 -0.063 0.000 0.817 66 L CB 0.864 42.971 42.059 0.080 0.000 1.272 66 L HN 0.622 nan 8.230 nan 0.000 0.421 67 F N 4.874 125.036 119.950 0.354 0.000 2.563 67 F HA 0.667 5.194 4.527 0.000 0.000 0.316 67 F C -0.385 175.827 175.800 0.688 0.000 1.076 67 F CA -0.428 57.836 58.000 0.440 0.000 0.921 67 F CB 1.902 41.104 39.000 0.337 0.000 1.209 67 F HN 0.560 nan 8.300 nan 0.000 0.462 68 Y N -1.048 119.641 120.300 0.649 0.000 2.638 68 Y HA 0.876 5.426 4.550 0.000 0.000 0.339 68 Y C -0.808 175.081 175.900 -0.019 0.000 1.084 68 Y CA -1.434 56.894 58.100 0.380 0.000 1.068 68 Y CB 1.780 40.514 38.460 0.457 0.000 1.294 68 Y HN 0.626 nan 8.280 nan 0.000 0.480 69 T N 0.376 114.742 114.554 -0.314 0.000 2.886 69 T HA 0.521 4.871 4.350 0.000 0.000 0.330 69 T C -0.865 173.578 174.700 -0.429 0.000 1.488 69 T CA -0.843 60.872 62.100 -0.642 0.000 1.054 69 T CB 1.262 69.248 68.868 -1.470 0.000 1.348 69 T HN 0.876 nan 8.240 nan 0.000 0.489 70 R N 0.671 120.943 120.500 -0.379 0.000 2.611 70 R HA 0.929 5.269 4.340 0.000 0.000 0.243 70 R C 0.705 176.813 176.300 -0.321 0.000 1.260 70 R CA -0.110 55.767 56.100 -0.372 0.000 1.095 70 R CB 0.110 30.250 30.300 -0.268 0.000 1.259 70 R HN 0.862 nan 8.270 nan 0.000 0.575 79 E N 0.089 120.243 120.200 -0.076 0.000 2.121 79 E HA 0.562 4.912 4.350 0.000 0.000 0.255 79 E C -0.913 175.620 176.600 -0.112 0.000 0.906 79 E CA -0.769 55.614 56.400 -0.028 0.000 0.745 79 E CB -0.351 29.323 29.700 -0.044 0.000 1.155 79 E HN 0.476 nan 8.360 nan 0.000 0.424 80 W N 1.502 122.754 121.300 -0.080 0.000 2.313 80 W HA 0.540 5.200 4.660 0.000 0.000 0.328 80 W C 0.749 177.207 176.519 -0.102 0.000 1.197 80 W CA -0.329 56.956 57.345 -0.100 0.000 1.235 80 W CB 1.270 30.693 29.460 -0.062 0.000 1.158 80 W HN 0.391 nan 8.180 nan 0.000 0.578 81 K N 1.117 121.502 120.400 -0.026 0.000 2.443 81 K HA 0.340 4.660 4.320 0.000 0.000 0.251 81 K C -0.846 175.822 176.600 0.113 0.000 0.972 81 K CA -1.234 55.031 56.287 -0.037 0.000 0.833 81 K CB 2.614 34.957 32.500 -0.262 0.000 1.317 81 K HN 0.435 nan 8.250 nan 0.000 0.441 82 E N 0.678 120.980 120.200 0.170 0.000 2.349 82 E HA 0.084 4.434 4.350 0.000 0.000 0.262 82 E C -0.432 176.145 176.600 -0.038 0.000 1.088 82 E CA -0.630 55.748 56.400 -0.036 0.000 0.899 82 E CB 1.071 30.709 29.700 -0.103 0.000 1.044 82 E HN 0.599 nan 8.360 nan 0.000 0.420 83 c N 4.750 123.189 118.600 -0.269 0.000 2.494 83 c HA 0.019 4.589 4.570 0.000 0.000 0.399 83 c C -1.056 172.667 174.090 -0.612 0.000 1.388 83 c CA -0.755 55.258 56.329 -0.526 0.000 1.657 83 c CB -0.007 41.879 42.510 -1.040 0.000 2.585 83 c HN 0.676 nan 8.230 nan 0.000 0.601 84 P HA 0.141 nan 4.420 nan 0.000 0.239 84 P C -0.304 176.645 177.300 -0.586 0.000 1.188 84 P CA 1.093 63.711 63.100 -0.804 0.000 0.794 84 P CB 0.206 31.020 31.700 -1.477 0.000 0.937 85 D N -0.865 119.175 120.400 -0.601 0.000 2.470 85 D HA 0.121 4.761 4.640 0.000 0.000 0.233 85 D C -0.742 175.414 176.300 -0.241 0.000 1.372 85 D CA -0.546 53.276 54.000 -0.298 0.000 0.994 85 D CB 0.601 41.297 40.800 -0.174 0.000 1.377 85 D HN -0.201 nan 8.370 nan 0.000 0.586 86 Y N 2.021 122.281 120.300 -0.066 0.000 2.468 86 Y HA 0.110 4.660 4.550 0.000 0.000 0.268 86 Y C 1.603 177.490 175.900 -0.022 0.000 1.177 86 Y CA 0.129 58.223 58.100 -0.010 0.000 1.265 86 Y CB 0.822 39.296 38.460 0.023 0.000 1.103 86 Y HN 0.375 nan 8.280 nan 0.000 0.522 87 V N -2.713 117.258 119.914 0.094 0.000 3.058 87 V HA -0.032 4.088 4.120 0.000 0.000 0.233 87 V C 1.801 177.881 176.094 -0.023 0.000 1.255 87 V CA 1.234 63.557 62.300 0.038 0.000 1.267 87 V CB -0.064 31.780 31.823 0.036 0.000 1.049 87 V HN 0.125 nan 8.190 nan 0.000 0.486 88 S N 1.737 117.414 115.700 -0.037 0.000 2.428 88 S HA -0.184 4.286 4.470 0.000 0.000 0.240 88 S C 1.621 176.068 174.600 -0.255 0.000 1.036 88 S CA 1.973 60.085 58.200 -0.146 0.000 1.009 88 S CB -0.540 62.566 63.200 -0.156 0.000 0.803 88 S HN 1.044 nan 8.310 nan 0.000 0.486 89 A N 0.328 123.037 122.820 -0.185 0.000 2.460 89 A HA 0.603 4.923 4.320 0.000 0.000 0.258 89 A C 0.960 178.520 177.584 -0.040 0.000 1.300 89 A CA 0.374 52.322 52.037 -0.148 0.000 0.913 89 A CB -0.558 18.370 19.000 -0.120 0.000 1.031 89 A HN 0.868 nan 8.150 nan 0.000 0.512 90 G N -0.497 108.270 108.800 -0.055 0.000 2.631 90 G HA2 -0.098 3.862 3.960 0.000 0.000 0.504 90 G HA3 -0.098 3.862 3.960 0.000 0.000 0.504 90 G C -0.632 174.238 174.900 -0.052 0.000 1.306 90 G CA -0.504 44.572 45.100 -0.040 0.000 0.897 90 G HN 0.414 nan 8.290 nan 0.000 0.520 91 E N 0.807 120.973 120.200 -0.057 0.000 2.373 91 E HA 0.387 4.737 4.350 0.000 0.000 0.263 91 E C 0.349 176.838 176.600 -0.185 0.000 1.073 91 E CA -0.064 56.294 56.400 -0.071 0.000 0.894 91 E CB 0.247 29.921 29.700 -0.043 0.000 1.008 91 E HN 0.548 nan 8.360 nan 0.000 0.420 92 N N 1.265 119.815 118.700 -0.251 0.000 2.708 92 N HA -0.178 4.562 4.740 0.000 0.000 0.255 92 N C -1.436 173.205 175.510 -1.449 0.000 1.046 92 N CA 1.312 53.867 53.050 -0.824 0.000 0.715 92 N CB -1.369 36.734 38.487 -0.641 0.000 0.895 92 N HN 0.527 nan 8.380 nan 0.000 0.545 93 S N -2.242 112.814 115.700 -1.073 0.000 2.565 93 S HA 0.683 5.153 4.470 0.000 0.000 0.269 93 S C -0.897 173.538 174.600 -0.275 0.000 1.153 93 S CA -0.704 56.987 58.200 -0.849 0.000 0.835 93 S CB 2.657 65.564 63.200 -0.489 0.000 1.122 93 S HN 0.502 nan 8.310 nan 0.000 0.462 94 c N 2.716 121.239 118.600 -0.128 0.000 2.397 94 c HA 0.762 5.332 4.570 0.000 0.000 0.325 94 c C -1.478 172.523 174.090 -0.148 0.000 1.201 94 c CA -0.425 55.852 56.329 -0.088 0.000 1.377 94 c CB 0.023 42.560 42.510 0.046 0.000 2.038 94 c HN 0.904 nan 8.230 nan 0.000 0.457 95 Y N 5.093 125.153 120.300 -0.401 0.000 2.328 95 Y HA 0.672 5.222 4.550 0.000 0.000 0.337 95 Y C -1.164 174.405 175.900 -0.553 0.000 1.008 95 Y CA -1.129 56.759 58.100 -0.353 0.000 1.129 95 Y CB 0.670 38.994 38.460 -0.228 0.000 1.185 95 Y HN 0.666 nan 8.280 nan 0.000 0.476 96 F N 6.970 126.331 119.950 -0.981 0.000 2.325 96 F HA 0.274 4.801 4.527 0.000 0.000 0.369 96 F C 0.226 175.439 175.800 -0.979 0.000 1.095 96 F CA -0.909 56.505 58.000 -0.976 0.000 1.082 96 F CB 0.391 38.557 39.000 -1.389 0.000 1.289 96 F HN 0.619 nan 8.300 nan 0.000 0.462 97 N N -0.011 118.292 118.700 -0.662 0.000 2.322 97 N HA 0.013 4.753 4.740 0.000 0.000 0.270 97 N C 1.340 176.779 175.510 -0.119 0.000 1.286 97 N CA 0.015 52.776 53.050 -0.481 0.000 0.948 97 N CB 0.025 38.377 38.487 -0.225 0.000 1.164 97 N HN 0.337 nan 8.380 nan 0.000 0.551 98 S N -1.131 114.531 115.700 -0.063 0.000 2.402 98 S HA -0.174 4.296 4.470 0.000 0.000 0.233 98 S C 1.490 176.053 174.600 -0.061 0.000 1.030 98 S CA 1.542 59.722 58.200 -0.034 0.000 1.003 98 S CB -0.806 62.368 63.200 -0.043 0.000 0.813 98 S HN 0.558 nan 8.310 nan 0.000 0.477 99 S N 0.038 115.661 115.700 -0.128 0.000 2.428 99 S HA 0.119 4.589 4.470 0.000 0.000 0.230 99 S C 0.764 175.050 174.600 -0.522 0.000 1.014 99 S CA 0.805 58.794 58.200 -0.353 0.000 0.957 99 S CB -0.271 62.613 63.200 -0.528 0.000 0.784 99 S HN 0.674 nan 8.310 nan 0.000 0.499 100 F N 1.320 121.293 119.950 0.039 0.000 2.647 100 F HA 0.308 4.835 4.527 0.000 0.000 0.300 100 F C 0.388 176.345 175.800 0.262 0.000 1.106 100 F CA -0.164 57.928 58.000 0.153 0.000 1.313 100 F CB 0.340 39.410 39.000 0.117 0.000 1.007 100 F HN -0.135 nan 8.300 nan 0.000 0.536 101 T N -0.085 114.642 114.554 0.289 0.000 2.786 101 T HA 0.468 4.818 4.350 0.000 0.000 0.283 101 T C -0.537 174.333 174.700 0.284 0.000 0.992 101 T CA -0.577 61.731 62.100 0.346 0.000 0.954 101 T CB 1.641 70.674 68.868 0.275 0.000 0.934 101 T HN -0.005 nan 8.240 nan 0.000 0.440 102 S N 2.097 118.017 115.700 0.366 0.000 2.547 102 S HA 0.451 4.921 4.470 0.000 0.000 0.281 102 S C 1.056 175.791 174.600 0.226 0.000 1.118 102 S CA -0.946 57.417 58.200 0.273 0.000 0.947 102 S CB 0.597 63.959 63.200 0.270 0.000 1.053 102 S HN 0.719 nan 8.310 nan 0.000 0.482 103 I N 0.938 121.546 120.570 0.063 0.000 3.428 103 I HA 0.272 4.442 4.170 0.000 0.000 0.286 103 I C 0.807 176.827 176.117 -0.161 0.000 1.287 103 I CA 0.153 61.389 61.300 -0.107 0.000 1.396 103 I CB -0.121 37.705 38.000 -0.291 0.000 1.062 103 I HN 0.622 nan 8.210 nan 0.000 0.471 104 W N 3.348 124.705 121.300 0.096 0.000 3.377 104 W HA 0.403 5.063 4.660 0.000 0.000 0.277 104 W C 0.287 176.799 176.519 -0.013 0.000 1.311 104 W CA -0.451 56.917 57.345 0.039 0.000 1.703 104 W CB 0.069 29.553 29.460 0.040 0.000 1.095 104 W HN 0.155 nan 8.180 nan 0.000 0.715 105 I N -2.191 118.469 120.570 0.149 0.000 2.722 105 I HA 0.425 4.595 4.170 0.000 0.000 0.292 105 I C -2.719 173.347 176.117 -0.085 0.000 1.267 105 I CA -2.927 58.364 61.300 -0.016 0.000 1.036 105 I CB 2.069 39.971 38.000 -0.163 0.000 1.281 105 I HN -0.409 nan 8.210 nan 0.000 0.423 106 P HA 0.267 nan 4.420 nan 0.000 0.280 106 P C -1.654 175.487 177.300 -0.264 0.000 1.244 106 P CA 0.222 63.248 63.100 -0.123 0.000 0.784 106 P CB 0.618 32.258 31.700 -0.100 0.000 0.913 107 Y N 1.229 121.224 120.300 -0.508 0.000 2.387 107 Y HA 0.392 4.942 4.550 0.000 0.000 0.330 107 Y C 0.525 176.035 175.900 -0.651 0.000 1.133 107 Y CA -0.243 57.485 58.100 -0.619 0.000 1.152 107 Y CB 1.432 39.327 38.460 -0.941 0.000 1.215 107 Y HN 0.367 nan 8.280 nan 0.000 0.466 108 c N 5.045 123.494 118.600 -0.252 0.000 2.431 108 c HA 0.736 5.306 4.570 0.000 0.000 0.321 108 c C -0.415 173.719 174.090 0.073 0.000 1.202 108 c CA -1.044 55.211 56.329 -0.124 0.000 1.398 108 c CB -0.466 42.000 42.510 -0.073 0.000 2.047 108 c HN 0.722 nan 8.230 nan 0.000 0.465 109 I N 1.531 122.244 120.570 0.237 0.000 2.785 109 I HA 0.792 4.962 4.170 0.000 0.000 0.302 109 I C -0.957 175.516 176.117 0.594 0.000 1.069 109 I CA -0.679 60.914 61.300 0.489 0.000 1.045 109 I CB 2.069 40.315 38.000 0.409 0.000 1.236 109 I HN 0.724 nan 8.210 nan 0.000 0.429 110 K N 5.537 126.340 120.400 0.672 0.000 2.443 110 K HA 0.576 4.896 4.320 0.000 0.000 0.252 110 K C -1.645 175.187 176.600 0.387 0.000 0.933 110 K CA -0.836 55.743 56.287 0.487 0.000 0.792 110 K CB 2.706 35.349 32.500 0.237 0.000 1.185 110 K HN 0.692 nan 8.250 nan 0.000 0.425 111 L N 1.981 123.289 121.223 0.141 0.000 2.395 111 L HA 0.321 4.661 4.340 0.000 0.000 0.269 111 L C -0.427 176.370 176.870 -0.122 0.000 1.133 111 L CA -0.121 54.576 54.840 -0.239 0.000 0.812 111 L CB 1.828 43.461 42.059 -0.710 0.000 1.125 111 L HN 0.828 nan 8.230 nan 0.000 0.452 112 T N 1.712 116.185 114.554 -0.136 0.000 2.861 112 T HA 0.290 4.640 4.350 0.000 0.000 0.287 112 T C -0.904 173.738 174.700 -0.096 0.000 1.003 112 T CA -0.304 61.775 62.100 -0.035 0.000 0.977 112 T CB 1.577 70.550 68.868 0.176 0.000 0.996 112 T HN 0.492 nan 8.240 nan 0.000 0.448 113 S N 3.633 119.292 115.700 -0.069 0.000 2.733 113 S HA 0.364 4.834 4.470 0.000 0.000 0.307 113 S C 0.294 174.873 174.600 -0.035 0.000 1.127 113 S CA -0.531 57.631 58.200 -0.064 0.000 1.097 113 S CB -0.008 63.152 63.200 -0.066 0.000 1.003 113 S HN 0.881 nan 8.310 nan 0.000 0.477 114 N N 3.414 122.100 118.700 -0.024 0.000 2.727 114 N HA -0.220 4.520 4.740 0.000 0.000 0.249 114 N C 0.803 176.306 175.510 -0.010 0.000 1.048 114 N CA 1.514 54.555 53.050 -0.014 0.000 0.714 114 N CB -1.253 37.223 38.487 -0.017 0.000 0.959 114 N HN 1.445 nan 8.380 nan 0.000 0.544 115 G N -2.214 106.590 108.800 0.005 0.000 2.199 115 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 115 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 115 G C 0.361 175.232 174.900 -0.048 0.000 0.982 115 G CA 0.668 45.763 45.100 -0.009 0.000 0.632 115 G HN 1.053 nan 8.290 nan 0.000 0.529 116 G N 0.168 108.942 108.800 -0.044 0.000 2.343 116 G HA2 0.588 4.548 3.960 0.000 0.000 0.319 116 G HA3 0.588 4.548 3.960 0.000 0.000 0.319 116 G C 0.113 174.978 174.900 -0.058 0.000 1.126 116 G CA 0.517 45.583 45.100 -0.058 0.000 0.889 116 G HN 0.500 nan 8.290 nan 0.000 0.457 117 T N 1.307 115.819 114.554 -0.070 0.000 2.928 117 T HA 0.175 4.525 4.350 0.000 0.000 0.305 117 T C 1.089 175.761 174.700 -0.046 0.000 1.035 117 T CA -0.040 62.026 62.100 -0.057 0.000 1.145 117 T CB 1.588 70.418 68.868 -0.064 0.000 0.963 117 T HN 0.242 nan 8.240 nan 0.000 0.545 118 V N 1.231 121.112 119.914 -0.055 0.000 3.426 118 V HA 0.292 4.412 4.120 0.000 0.000 0.279 118 V C 0.049 176.114 176.094 -0.048 0.000 1.544 118 V CA -0.133 62.131 62.300 -0.061 0.000 1.017 118 V CB 0.609 32.373 31.823 -0.100 0.000 0.821 118 V HN 0.841 nan 8.190 nan 0.000 0.432 119 D N -0.440 119.945 120.400 -0.024 0.000 2.694 119 D HA 0.453 5.093 4.640 0.000 0.000 0.260 119 D C -1.365 175.088 176.300 0.256 0.000 1.250 119 D CA -0.248 53.794 54.000 0.071 0.000 0.763 119 D CB 2.124 42.888 40.800 -0.060 0.000 1.311 119 D HN 0.217 nan 8.370 nan 0.000 0.420 120 E N 0.451 120.878 120.200 0.378 0.000 2.413 120 E HA 0.611 4.961 4.350 0.000 0.000 0.277 120 E C -1.174 175.646 176.600 0.366 0.000 0.958 120 E CA -0.932 55.713 56.400 0.408 0.000 0.779 120 E CB 3.079 32.934 29.700 0.258 0.000 1.278 120 E HN 0.257 nan 8.360 nan 0.000 0.456 121 K N 1.227 121.793 120.400 0.276 0.000 2.580 121 K HA 0.430 4.750 4.320 0.000 0.000 0.258 121 K C -1.984 174.703 176.600 0.145 0.000 0.936 121 K CA -0.454 55.944 56.287 0.185 0.000 0.852 121 K CB 1.177 33.713 32.500 0.060 0.000 1.329 121 K HN 0.652 nan 8.250 nan 0.000 0.430 122 c N 3.500 122.170 118.600 0.117 0.000 2.614 122 c HA 0.909 5.479 4.570 0.000 0.000 0.320 122 c C -1.157 172.956 174.090 0.039 0.000 1.200 122 c CA -0.596 55.699 56.329 -0.058 0.000 1.700 122 c CB 0.129 42.621 42.510 -0.030 0.000 2.275 122 c HN 0.824 nan 8.230 nan 0.000 0.492 123 F N -0.340 119.580 119.950 -0.050 0.000 2.878 123 F HA 0.634 5.161 4.527 0.000 0.000 0.322 123 F C -0.514 175.228 175.800 -0.096 0.000 1.154 123 F CA -0.879 57.060 58.000 -0.101 0.000 0.896 123 F CB 0.176 39.069 39.000 -0.177 0.000 1.313 123 F HN 0.554 nan 8.300 nan 0.000 0.451 124 S N -0.078 115.714 115.700 0.152 0.000 2.718 124 S HA 0.655 5.125 4.470 0.000 0.000 0.300 124 S C 0.249 174.879 174.600 0.049 0.000 1.117 124 S CA -0.159 58.082 58.200 0.068 0.000 1.002 124 S CB 1.605 64.806 63.200 0.002 0.000 1.092 124 S HN 0.842 nan 8.310 nan 0.000 0.542 125 V N 1.226 121.092 119.914 -0.080 0.000 2.407 125 V HA -0.134 3.986 4.120 0.000 0.000 0.248 125 V C 2.196 178.178 176.094 -0.187 0.000 1.055 125 V CA 2.071 64.232 62.300 -0.232 0.000 1.049 125 V CB -0.898 30.826 31.823 -0.166 0.000 0.662 125 V HN 0.867 nan 8.190 nan 0.000 0.455 126 D N 0.350 120.659 120.400 -0.151 0.000 2.097 126 D HA -0.194 4.446 4.640 0.000 0.000 0.195 126 D C 2.207 178.413 176.300 -0.157 0.000 0.989 126 D CA 1.758 55.657 54.000 -0.167 0.000 0.827 126 D CB -0.150 40.544 40.800 -0.176 0.000 0.966 126 D HN 0.764 nan 8.370 nan 0.000 0.456 127 E N 1.121 121.246 120.200 -0.125 0.000 2.153 127 E HA -0.162 4.188 4.350 0.000 0.000 0.194 127 E C 2.290 178.787 176.600 -0.173 0.000 0.988 127 E CA 0.834 57.160 56.400 -0.123 0.000 0.811 127 E CB -0.685 28.972 29.700 -0.072 0.000 0.746 127 E HN 0.453 nan 8.360 nan 0.000 0.466 128 I N -0.495 119.929 120.570 -0.243 0.000 3.735 128 I HA 0.142 4.312 4.170 0.000 0.000 0.310 128 I C 0.201 176.185 176.117 -0.221 0.000 1.270 128 I CA -0.433 60.680 61.300 -0.311 0.000 1.207 128 I CB 0.265 37.916 38.000 -0.581 0.000 1.013 128 I HN -0.207 nan 8.210 nan 0.000 0.452 129 V N 2.972 122.776 119.914 -0.183 0.000 2.479 129 V HA 0.123 4.243 4.120 0.000 0.000 0.281 129 V C 0.050 176.063 176.094 -0.134 0.000 1.031 129 V CA 0.374 62.591 62.300 -0.140 0.000 1.038 129 V CB 0.554 32.291 31.823 -0.144 0.000 0.981 129 V HN 0.495 nan 8.190 nan 0.000 0.478 130 Q N 5.880 125.619 119.800 -0.102 0.000 2.786 130 Q HA 0.305 4.645 4.340 0.000 0.000 0.240 130 Q C -2.664 173.295 176.000 -0.069 0.000 0.928 130 Q CA -1.651 54.094 55.803 -0.097 0.000 0.721 130 Q CB 2.281 30.967 28.738 -0.087 0.000 1.318 130 Q HN 0.505 nan 8.270 nan 0.000 0.474 131 P HA -0.087 nan 4.420 nan 0.000 0.270 131 P C -0.486 176.795 177.300 -0.031 0.000 1.221 131 P CA 0.129 63.202 63.100 -0.045 0.000 0.788 131 P CB 0.712 32.371 31.700 -0.068 0.000 0.904 132 D N 0.856 121.255 120.400 -0.002 0.000 2.354 132 D HA 0.276 4.916 4.640 0.000 0.000 0.247 132 D C -2.146 174.160 176.300 0.009 0.000 1.138 132 D CA -1.255 52.746 54.000 0.001 0.000 0.958 132 D CB -0.555 40.258 40.800 0.020 0.000 1.144 132 D HN 0.172 nan 8.370 nan 0.000 0.458 133 P HA 0.274 nan 4.420 nan 0.000 0.276 133 P C -2.538 174.771 177.300 0.016 0.000 1.252 133 P CA -1.111 61.980 63.100 -0.015 0.000 0.802 133 P CB 0.086 31.763 31.700 -0.039 0.000 1.035 134 P HA 0.240 nan 4.420 nan 0.000 0.274 134 P C -0.554 176.751 177.300 0.008 0.000 1.256 134 P CA 0.043 63.128 63.100 -0.025 0.000 0.795 134 P CB 0.313 31.759 31.700 -0.423 0.000 1.038 135 I N -4.261 116.359 120.570 0.084 0.000 3.145 135 I HA 0.798 4.968 4.170 0.000 0.000 0.313 135 I C -0.572 175.614 176.117 0.115 0.000 1.122 135 I CA -1.787 59.560 61.300 0.079 0.000 0.987 135 I CB 1.698 39.739 38.000 0.068 0.000 1.236 135 I HN 0.459 nan 8.210 nan 0.000 0.453 136 A N 3.055 125.931 122.820 0.094 0.000 2.578 136 A HA -0.092 4.228 4.320 0.000 0.000 0.298 136 A C -0.178 177.488 177.584 0.137 0.000 1.472 136 A CA 0.139 52.236 52.037 0.099 0.000 0.734 136 A CB -2.091 16.957 19.000 0.081 0.000 1.091 136 A HN 0.573 nan 8.150 nan 0.000 0.426 137 L N 1.575 122.888 121.223 0.150 0.000 2.515 137 L HA 0.109 4.450 4.340 0.000 0.000 0.281 137 L C 0.591 177.586 176.870 0.209 0.000 1.131 137 L CA 0.356 55.316 54.840 0.201 0.000 0.905 137 L CB -0.774 41.375 42.059 0.151 0.000 1.246 137 L HN 0.580 nan 8.230 nan 0.000 0.463 138 N N 4.438 123.258 118.700 0.201 0.000 2.643 138 N HA 0.555 5.295 4.740 0.000 0.000 0.305 138 N C -0.417 175.289 175.510 0.326 0.000 1.283 138 N CA -0.337 52.834 53.050 0.202 0.000 0.946 138 N CB 1.775 40.304 38.487 0.072 0.000 1.149 138 N HN 0.582 nan 8.380 nan 0.000 0.600 139 W N -1.675 119.631 121.300 0.010 0.000 3.189 139 W HA 0.417 5.077 4.660 0.000 0.000 0.314 139 W C -1.767 174.746 176.519 -0.011 0.000 1.204 139 W CA -0.779 56.562 57.345 -0.007 0.000 1.171 139 W CB -0.152 29.310 29.460 0.004 0.000 1.394 139 W HN 0.621 nan 8.180 nan 0.000 0.568 140 T N -0.217 114.240 114.554 -0.162 0.000 2.787 140 T HA 0.588 4.938 4.350 0.000 0.000 0.297 140 T C -1.489 173.116 174.700 -0.158 0.000 1.221 140 T CA -1.022 60.828 62.100 -0.416 0.000 1.006 140 T CB 2.387 71.119 68.868 -0.226 0.000 1.328 140 T HN 0.761 nan 8.240 nan 0.000 0.509 141 L N 2.035 123.147 121.223 -0.185 0.000 2.307 141 L HA 0.542 4.882 4.340 0.000 0.000 0.282 141 L C -0.357 176.526 176.870 0.022 0.000 1.051 141 L CA -0.746 54.098 54.840 0.006 0.000 0.804 141 L CB 0.861 42.913 42.059 -0.012 0.000 1.197 141 L HN 0.877 nan 8.230 nan 0.000 0.431 142 L N 3.369 124.635 121.223 0.071 0.000 3.277 142 L HA 0.286 4.626 4.340 0.000 0.000 0.178 142 L C 0.502 177.410 176.870 0.063 0.000 1.384 142 L CA -0.335 54.542 54.840 0.062 0.000 1.254 142 L CB -0.316 41.797 42.059 0.090 0.000 1.593 142 L HN 0.567 nan 8.230 nan 0.000 0.748 143 N N -0.987 117.763 118.700 0.085 0.000 2.476 143 N HA 0.517 5.257 4.740 0.000 0.000 0.287 143 N C -1.302 174.254 175.510 0.076 0.000 1.262 143 N CA -0.261 52.830 53.050 0.069 0.000 0.980 143 N CB 1.633 40.158 38.487 0.063 0.000 1.163 143 N HN -0.009 nan 8.380 nan 0.000 0.592 144 V N 0.995 120.948 119.914 0.064 0.000 2.671 144 V HA 0.199 4.319 4.120 0.000 0.000 0.292 144 V C -0.616 175.516 176.094 0.062 0.000 1.115 144 V CA -1.001 61.342 62.300 0.071 0.000 0.918 144 V CB 0.993 32.851 31.823 0.059 0.000 1.036 144 V HN 0.901 nan 8.190 nan 0.000 0.445 145 S N 4.978 120.726 115.700 0.079 0.000 2.550 145 S HA 0.163 4.633 4.470 0.000 0.000 0.285 145 S C 0.825 175.457 174.600 0.054 0.000 1.326 145 S CA -0.217 58.022 58.200 0.065 0.000 1.037 145 S CB 0.348 63.608 63.200 0.100 0.000 0.838 145 S HN 0.652 nan 8.310 nan 0.000 0.519 146 L N 2.246 123.491 121.223 0.036 0.000 2.786 146 L HA -0.015 4.325 4.340 0.000 0.000 0.250 146 L C 1.791 178.683 176.870 0.037 0.000 1.151 146 L CA 0.668 55.526 54.840 0.030 0.000 0.910 146 L CB -1.587 40.483 42.059 0.018 0.000 1.082 146 L HN 1.030 nan 8.230 nan 0.000 0.433 147 T N -5.002 109.584 114.554 0.053 0.000 3.151 147 T HA 0.294 4.644 4.350 0.000 0.000 0.239 147 T C 1.416 176.147 174.700 0.053 0.000 0.979 147 T CA 0.618 62.752 62.100 0.056 0.000 1.194 147 T CB 0.748 69.664 68.868 0.080 0.000 0.982 147 T HN 0.233 nan 8.240 nan 0.000 0.428 148 G N 0.703 109.542 108.800 0.066 0.000 2.273 148 G HA2 -0.098 3.862 3.960 0.000 0.000 0.162 148 G HA3 -0.098 3.862 3.960 0.000 0.000 0.162 148 G C 0.768 175.695 174.900 0.044 0.000 1.006 148 G CA 0.127 45.259 45.100 0.052 0.000 0.704 148 G HN 0.504 nan 8.290 nan 0.000 0.487 149 I N 0.311 120.913 120.570 0.054 0.000 2.260 149 I HA 0.206 4.376 4.170 0.000 0.000 0.237 149 I C 1.317 177.370 176.117 -0.108 0.000 1.075 149 I CA 0.524 61.803 61.300 -0.035 0.000 1.376 149 I CB -0.407 37.568 38.000 -0.042 0.000 1.107 149 I HN 0.086 nan 8.210 nan 0.000 0.420 150 H N 0.618 119.722 119.070 0.057 0.000 2.481 150 H HA 0.693 5.249 4.556 0.000 0.000 0.339 150 H C -0.409 174.955 175.328 0.059 0.000 1.131 150 H CA -0.370 55.715 56.048 0.063 0.000 1.301 150 H CB 1.106 30.903 29.762 0.058 0.000 1.476 150 H HN 0.299 nan 8.280 nan 0.000 0.529 151 A N 1.892 124.811 122.820 0.165 0.000 2.475 151 A HA 0.451 4.771 4.320 0.000 0.000 0.301 151 A C -1.181 176.473 177.584 0.117 0.000 1.059 151 A CA -0.935 51.176 52.037 0.123 0.000 0.710 151 A CB 1.270 20.332 19.000 0.104 0.000 1.288 151 A HN 0.707 nan 8.150 nan 0.000 0.408 152 D N 1.441 121.924 120.400 0.138 0.000 2.168 152 D HA 0.641 5.281 4.640 0.000 0.000 0.246 152 D C -0.068 176.313 176.300 0.135 0.000 1.050 152 D CA 0.281 54.390 54.000 0.182 0.000 0.857 152 D CB 1.806 42.768 40.800 0.270 0.000 1.169 152 D HN 0.652 nan 8.370 nan 0.000 0.453 153 I N -2.082 118.528 120.570 0.067 0.000 3.343 153 I HA 0.517 4.687 4.170 0.000 0.000 0.315 153 I C -1.149 174.978 176.117 0.017 0.000 1.153 153 I CA -1.011 60.356 61.300 0.111 0.000 0.952 153 I CB 2.586 40.706 38.000 0.200 0.000 1.287 153 I HN 0.049 nan 8.210 nan 0.000 0.472 154 Q N 2.047 121.904 119.800 0.094 0.000 2.274 154 Q HA 0.562 4.902 4.340 0.000 0.000 0.268 154 Q C -2.035 174.026 176.000 0.101 0.000 1.015 154 Q CA -0.656 55.158 55.803 0.019 0.000 0.775 154 Q CB 2.679 31.412 28.738 -0.008 0.000 1.256 154 Q HN 0.683 nan 8.270 nan 0.000 0.442 155 V N 4.869 124.820 119.914 0.062 0.000 2.481 155 V HA 0.624 4.744 4.120 0.000 0.000 0.286 155 V C 0.115 176.233 176.094 0.040 0.000 1.042 155 V CA -0.545 61.852 62.300 0.161 0.000 0.928 155 V CB 1.274 33.220 31.823 0.205 0.000 0.986 155 V HN 0.776 nan 8.190 nan 0.000 0.462 156 R N 3.370 123.902 120.500 0.053 0.000 2.836 156 R HA 0.702 5.042 4.340 0.000 0.000 0.269 156 R C -1.839 174.465 176.300 0.006 0.000 1.010 156 R CA -0.605 55.342 56.100 -0.255 0.000 0.930 156 R CB 2.541 32.703 30.300 -0.229 0.000 1.218 156 R HN 0.842 nan 8.270 nan 0.000 0.473 157 W N -0.461 120.785 121.300 -0.091 0.000 2.895 157 W HA 0.574 5.234 4.660 0.000 0.000 0.377 157 W C -1.614 174.839 176.519 -0.110 0.000 1.191 157 W CA -0.905 56.380 57.345 -0.100 0.000 1.179 157 W CB 0.515 29.884 29.460 -0.152 0.000 1.469 157 W HN 0.630 nan 8.180 nan 0.000 0.577 158 E N 0.996 121.347 120.200 0.251 0.000 2.207 158 E HA 0.627 4.977 4.350 0.000 0.000 0.270 158 E C -0.253 176.504 176.600 0.262 0.000 0.927 158 E CA -1.110 55.386 56.400 0.160 0.000 0.799 158 E CB 2.029 31.792 29.700 0.105 0.000 1.172 158 E HN 0.636 nan 8.360 nan 0.000 0.404 159 A N 3.745 126.704 122.820 0.232 0.000 2.445 159 A HA 0.298 4.618 4.320 0.000 0.000 0.242 159 A C -2.100 175.606 177.584 0.203 0.000 1.075 159 A CA -1.079 51.141 52.037 0.305 0.000 0.777 159 A CB -0.314 18.864 19.000 0.296 0.000 1.013 159 A HN 0.379 nan 8.150 nan 0.000 0.493 160 P HA 0.019 nan 4.420 nan 0.000 0.268 160 P C 0.416 177.778 177.300 0.102 0.000 1.208 160 P CA -0.250 62.922 63.100 0.121 0.000 0.777 160 P CB 0.455 32.216 31.700 0.101 0.000 0.875 161 R N 2.006 122.553 120.500 0.078 0.000 2.117 161 R HA -0.156 4.185 4.340 0.000 0.000 0.243 161 R C 0.788 177.128 176.300 0.067 0.000 1.143 161 R CA 1.496 57.636 56.100 0.067 0.000 0.968 161 R CB -1.739 28.592 30.300 0.052 0.000 0.863 161 R HN 0.664 nan 8.270 nan 0.000 0.444 162 N N 0.874 119.615 118.700 0.068 0.000 3.254 162 N HA 0.201 4.941 4.740 0.000 0.000 0.308 162 N C -0.876 174.683 175.510 0.081 0.000 1.281 162 N CA 0.051 53.144 53.050 0.071 0.000 1.212 162 N CB 0.298 38.828 38.487 0.071 0.000 1.478 162 N HN 0.046 nan 8.380 nan 0.000 0.548 163 A N -0.076 122.795 122.820 0.085 0.000 2.260 163 A HA 0.576 4.896 4.320 0.000 0.000 0.308 163 A C 1.196 178.835 177.584 0.092 0.000 1.254 163 A CA -0.032 52.062 52.037 0.095 0.000 0.874 163 A CB -0.514 nan 19.000 nan 0.000 1.153 163 A HN 0.698 nan 8.150 nan 0.000 0.527 164 D N 0.305 120.762 120.400 0.096 0.000 2.382 164 D HA 0.007 4.647 4.640 0.000 0.000 0.163 164 D C 1.998 178.378 176.300 0.133 0.000 1.469 164 D CA 4.191 58.256 54.000 0.107 0.000 1.338 164 D CB -2.284 nan 40.800 nan 0.000 1.241 164 D HN 2.687 nan 8.370 nan 0.000 0.441 165 I N -3.871 116.762 120.570 0.104 0.000 4.837 165 I HA 0.168 4.338 4.170 0.000 0.000 0.039 165 I C 2.187 178.341 176.117 0.060 0.000 0.633 165 I CA 4.884 66.233 61.300 0.081 0.000 0.481 165 I CB -1.857 nan 38.000 nan 0.000 0.491 165 I HN 2.527 nan 8.210 nan 0.000 0.152 166 Q N -1.158 118.686 119.800 0.073 0.000 1.749 166 Q HA 0.790 5.131 4.340 0.000 0.000 0.148 166 Q C 2.301 178.344 176.000 0.072 0.000 0.429 166 Q CA 2.304 58.140 55.803 0.056 0.000 0.698 166 Q CB -0.853 nan 28.738 nan 0.000 0.863 166 Q HN 2.658 nan 8.270 nan 0.000 0.272 167 K N 0.112 120.563 120.400 0.085 0.000 2.916 167 K HA 0.523 4.843 4.320 0.000 0.000 0.183 167 K C 1.462 178.125 176.600 0.105 0.000 1.138 167 K CA 0.840 57.179 56.287 0.088 0.000 1.346 167 K CB -1.056 nan 32.500 nan 0.000 1.866 167 K HN 1.317 nan 8.250 nan 0.000 0.503 168 G N -0.679 108.190 108.800 0.115 0.000 4.873 168 G HA2 0.266 4.226 3.960 0.000 0.000 0.314 168 G HA3 0.266 4.226 3.960 0.000 0.000 0.314 168 G C 0.524 175.492 174.900 0.113 0.000 1.426 168 G CA -0.176 44.977 45.100 0.088 0.000 1.136 168 G HN 0.593 nan 8.290 nan 0.000 0.589 169 W N 1.496 122.788 121.300 -0.015 0.000 2.358 169 W HA 0.151 4.811 4.660 0.000 0.000 0.303 169 W C 0.394 176.886 176.519 -0.046 0.000 1.208 169 W CA 0.475 57.804 57.345 -0.028 0.000 1.274 169 W CB 0.289 29.737 29.460 -0.020 0.000 1.138 169 W HN 0.241 nan 8.180 nan 0.000 0.515 170 M N 1.803 121.387 119.600 -0.027 0.000 2.090 170 M HA 0.221 4.701 4.480 0.000 0.000 0.277 170 M C -1.298 174.959 176.300 -0.072 0.000 0.935 170 M CA -0.367 54.853 55.300 -0.133 0.000 0.966 170 M CB 1.025 33.579 32.600 -0.076 0.000 1.635 170 M HN -0.215 nan 8.290 nan 0.000 0.446 171 V N 4.851 124.701 119.914 -0.106 0.000 2.465 171 V HA 0.615 4.735 4.120 0.000 0.000 0.279 171 V C -0.781 175.233 176.094 -0.133 0.000 1.045 171 V CA -0.442 61.810 62.300 -0.079 0.000 0.938 171 V CB 1.271 33.056 31.823 -0.063 0.000 0.986 171 V HN 0.920 nan 8.190 nan 0.000 0.467 172 L N 4.993 126.122 121.223 -0.157 0.000 2.387 172 L HA 0.731 5.071 4.340 0.000 0.000 0.266 172 L C 0.190 176.822 176.870 -0.396 0.000 1.059 172 L CA -0.575 54.073 54.840 -0.320 0.000 0.801 172 L CB 1.601 43.396 42.059 -0.439 0.000 1.223 172 L HN 0.919 nan 8.230 nan 0.000 0.456 173 E N 0.257 120.163 120.200 -0.489 0.000 2.340 173 E HA 0.524 4.874 4.350 0.000 0.000 0.273 173 E C -1.919 174.448 176.600 -0.388 0.000 0.891 173 E CA -0.882 55.331 56.400 -0.312 0.000 0.757 173 E CB 1.769 31.404 29.700 -0.110 0.000 1.231 173 E HN 0.309 nan 8.360 nan 0.000 0.439 174 Y N 0.176 120.561 120.300 0.141 0.000 2.429 174 Y HA 0.340 4.890 4.550 0.000 0.000 0.342 174 Y C -0.173 175.770 175.900 0.073 0.000 1.004 174 Y CA -1.088 57.057 58.100 0.075 0.000 1.075 174 Y CB 2.045 40.488 38.460 -0.029 0.000 1.214 174 Y HN 0.639 nan 8.280 nan 0.000 0.455 175 E N 4.010 124.304 120.200 0.155 0.000 2.113 175 E HA 0.440 4.790 4.350 0.000 0.000 0.273 175 E C -1.685 174.899 176.600 -0.027 0.000 0.924 175 E CA -0.697 55.730 56.400 0.044 0.000 0.764 175 E CB 1.050 30.657 29.700 -0.154 0.000 1.104 175 E HN 0.772 nan 8.360 nan 0.000 0.406 176 L N 3.900 125.135 121.223 0.021 0.000 2.334 176 L HA 0.380 4.720 4.340 0.000 0.000 0.277 176 L C -0.832 176.101 176.870 0.105 0.000 1.075 176 L CA -0.277 54.565 54.840 0.004 0.000 0.804 176 L CB 1.034 43.115 42.059 0.037 0.000 1.174 176 L HN 0.648 nan 8.230 nan 0.000 0.438 177 Q N 4.097 123.964 119.800 0.112 0.000 2.375 177 Q HA 0.461 4.801 4.340 0.000 0.000 0.271 177 Q C -1.881 174.404 176.000 0.475 0.000 1.074 177 Q CA -0.702 55.225 55.803 0.206 0.000 0.808 177 Q CB 2.804 31.450 28.738 -0.154 0.000 1.327 177 Q HN 0.648 nan 8.270 nan 0.000 0.441 178 Y N -0.857 119.669 120.300 0.377 0.000 2.624 178 Y HA 0.711 5.261 4.550 0.000 0.000 0.334 178 Y C -1.533 174.444 175.900 0.127 0.000 1.155 178 Y CA -1.185 57.090 58.100 0.291 0.000 1.046 178 Y CB 1.332 39.853 38.460 0.101 0.000 1.316 178 Y HN 0.671 nan 8.280 nan 0.000 0.457 179 K N -0.150 120.129 120.400 -0.203 0.000 2.711 179 K HA 0.429 4.749 4.320 0.000 0.000 0.294 179 K C -1.817 174.597 176.600 -0.311 0.000 1.037 179 K CA -1.092 54.956 56.287 -0.398 0.000 0.858 179 K CB 1.772 33.824 32.500 -0.746 0.000 1.521 179 K HN 0.722 nan 8.250 nan 0.000 0.386 180 E N 0.697 120.628 120.200 -0.448 0.000 2.366 180 E HA 0.116 4.466 4.350 0.000 0.000 0.266 180 E C 0.081 176.426 176.600 -0.425 0.000 1.051 180 E CA -0.811 55.228 56.400 -0.602 0.000 0.884 180 E CB 1.319 30.682 29.700 -0.561 0.000 1.006 180 E HN 0.307 nan 8.360 nan 0.000 0.417 181 V N 3.270 122.990 119.914 -0.324 0.000 3.306 181 V HA -0.130 3.990 4.120 0.000 0.000 0.309 181 V C 0.227 176.192 176.094 -0.216 0.000 1.173 181 V CA 1.295 63.462 62.300 -0.221 0.000 1.324 181 V CB -1.983 29.775 31.823 -0.108 0.000 1.036 181 V HN 0.620 nan 8.190 nan 0.000 0.420 182 N N -0.391 118.152 118.700 -0.263 0.000 3.233 182 N HA 0.095 4.835 4.740 0.000 0.000 0.244 182 N C 0.279 175.666 175.510 -0.205 0.000 1.007 182 N CA -0.458 52.468 53.050 -0.208 0.000 1.103 182 N CB 0.166 38.536 38.487 -0.196 0.000 1.573 182 N HN 0.538 nan 8.380 nan 0.000 0.694 183 E N 0.632 120.691 120.200 -0.235 0.000 2.458 183 E HA 0.111 4.461 4.350 0.000 0.000 0.264 183 E C 0.883 177.353 176.600 -0.217 0.000 1.097 183 E CA 0.837 57.112 56.400 -0.208 0.000 0.973 183 E CB 0.240 29.808 29.700 -0.219 0.000 0.963 183 E HN 0.442 nan 8.360 nan 0.000 0.451 184 T N 1.367 115.833 114.554 -0.147 0.000 2.643 184 T HA 0.037 4.387 4.350 0.000 0.000 0.256 184 T C 1.281 175.914 174.700 -0.113 0.000 1.061 184 T CA 1.764 63.800 62.100 -0.107 0.000 1.163 184 T CB -0.617 68.217 68.868 -0.056 0.000 0.865 184 T HN 0.564 nan 8.240 nan 0.000 0.407 185 K N -0.211 120.143 120.400 -0.077 0.000 2.336 185 K HA 0.415 4.735 4.320 0.000 0.000 0.262 185 K C -0.734 175.814 176.600 -0.087 0.000 0.992 185 K CA -0.151 56.125 56.287 -0.018 0.000 0.927 185 K CB -0.300 32.195 32.500 -0.007 0.000 0.956 185 K HN 0.597 nan 8.250 nan 0.000 0.495 186 W N 0.613 121.831 121.300 -0.136 0.000 2.570 186 W HA 0.424 5.084 4.660 0.000 0.000 0.337 186 W C 0.285 176.684 176.519 -0.200 0.000 1.067 186 W CA -0.400 56.832 57.345 -0.188 0.000 1.229 186 W CB 1.683 31.029 29.460 -0.190 0.000 1.355 186 W HN 0.540 nan 8.180 nan 0.000 0.555 187 K N 3.119 123.464 120.400 -0.091 0.000 2.227 187 K HA 0.459 4.780 4.320 0.000 0.000 0.280 187 K C -0.614 176.019 176.600 0.055 0.000 1.041 187 K CA -0.370 55.819 56.287 -0.164 0.000 0.905 187 K CB 0.713 32.848 32.500 -0.609 0.000 1.068 187 K HN 0.297 nan 8.250 nan 0.000 0.470 188 M N 4.047 123.713 119.600 0.110 0.000 2.167 188 M HA 0.375 4.855 4.480 0.000 0.000 0.333 188 M C -0.351 176.039 176.300 0.151 0.000 1.030 188 M CA -0.347 55.031 55.300 0.130 0.000 0.963 188 M CB 1.650 34.288 32.600 0.064 0.000 1.589 188 M HN 0.347 nan 8.290 nan 0.000 0.431 189 M N 0.927 120.630 119.600 0.173 0.000 2.267 189 M HA 0.298 4.778 4.480 0.000 0.000 0.303 189 M C -0.067 176.302 176.300 0.115 0.000 1.164 189 M CA -0.600 54.787 55.300 0.146 0.000 1.060 189 M CB 0.709 33.387 32.600 0.130 0.000 1.455 189 M HN 0.563 nan 8.290 nan 0.000 0.483 190 D N 1.355 121.820 120.400 0.109 0.000 2.368 190 D HA 0.220 4.860 4.640 0.000 0.000 0.240 190 D C -2.216 174.161 176.300 0.128 0.000 1.169 190 D CA -0.738 53.327 54.000 0.107 0.000 0.906 190 D CB 0.178 41.033 40.800 0.092 0.000 1.187 190 D HN 0.194 nan 8.370 nan 0.000 0.435 191 P HA 0.195 nan 4.420 nan 0.000 0.269 191 P C -0.506 176.884 177.300 0.150 0.000 1.209 191 P CA -0.087 63.109 63.100 0.160 0.000 0.776 191 P CB 0.648 32.427 31.700 0.132 0.000 0.876 192 I N 1.974 122.670 120.570 0.211 0.000 2.769 192 I HA 0.207 4.377 4.170 0.000 0.000 0.298 192 I C 0.341 176.619 176.117 0.269 0.000 1.128 192 I CA -0.500 60.932 61.300 0.220 0.000 1.031 192 I CB 1.920 40.074 38.000 0.257 0.000 1.235 192 I HN 0.223 nan 8.210 nan 0.000 0.423 193 L N 3.313 124.650 121.223 0.189 0.000 2.375 193 L HA 0.102 4.442 4.340 0.000 0.000 0.215 193 L C 0.857 177.881 176.870 0.257 0.000 1.108 193 L CA 0.483 55.430 54.840 0.179 0.000 0.830 193 L CB -0.582 41.529 42.059 0.088 0.000 0.959 193 L HN 0.769 nan 8.230 nan 0.000 0.457 194 T N -3.452 111.221 114.554 0.199 0.000 2.828 194 T HA 0.091 4.441 4.350 0.000 0.000 0.290 194 T C 1.028 175.725 174.700 -0.004 0.000 1.019 194 T CA -0.091 62.054 62.100 0.076 0.000 1.031 194 T CB 0.981 69.826 68.868 -0.039 0.000 1.001 194 T HN 0.192 nan 8.240 nan 0.000 0.531 195 T N -1.309 113.066 114.554 -0.299 0.000 3.312 195 T HA 0.435 4.785 4.350 0.000 0.000 0.251 195 T C 0.284 174.012 174.700 -1.621 0.000 1.012 195 T CA -0.638 60.918 62.100 -0.906 0.000 0.925 195 T CB -0.513 68.028 68.868 -0.545 0.000 1.049 195 T HN 0.489 nan 8.240 nan 0.000 0.583 196 S N -0.281 114.723 115.700 -1.160 0.000 2.656 196 S HA 0.791 5.261 4.470 0.000 0.000 0.273 196 S C -1.648 172.674 174.600 -0.462 0.000 1.168 196 S CA -0.739 56.911 58.200 -0.918 0.000 0.817 196 S CB 2.266 65.190 63.200 -0.460 0.000 1.146 196 S HN 0.431 nan 8.310 nan 0.000 0.475 197 V N 2.984 122.754 119.914 -0.240 0.000 2.881 197 V HA 0.452 4.572 4.120 0.000 0.000 0.275 197 V C -2.879 173.138 176.094 -0.128 0.000 1.518 197 V CA -1.481 60.774 62.300 -0.076 0.000 0.936 197 V CB 2.488 34.379 31.823 0.114 0.000 1.165 197 V HN 0.711 nan 8.190 nan 0.000 0.447 198 P HA 0.381 nan 4.420 nan 0.000 0.279 198 P C -1.031 175.911 177.300 -0.597 0.000 1.239 198 P CA -0.131 62.740 63.100 -0.383 0.000 0.789 198 P CB 1.735 33.173 31.700 -0.437 0.000 0.933 199 V N 4.411 123.993 119.914 -0.553 0.000 2.349 199 V HA 0.221 4.341 4.120 0.000 0.000 0.284 199 V C -0.433 175.400 176.094 -0.435 0.000 1.014 199 V CA -0.576 61.389 62.300 -0.558 0.000 0.826 199 V CB 0.128 31.617 31.823 -0.556 0.000 1.009 199 V HN 0.366 nan 8.190 nan 0.000 0.431 200 Y N 1.709 121.942 120.300 -0.112 0.000 2.299 200 Y HA 0.455 5.005 4.550 0.000 0.000 0.326 200 Y C 1.326 177.212 175.900 -0.023 0.000 1.164 200 Y CA -0.871 57.197 58.100 -0.052 0.000 1.234 200 Y CB 1.269 39.717 38.460 -0.020 0.000 1.219 200 Y HN 0.765 nan 8.280 nan 0.000 0.497 201 S N 0.834 116.655 115.700 0.202 0.000 3.867 201 S HA -0.146 4.324 4.470 0.000 0.000 0.334 201 S C -0.531 174.189 174.600 0.201 0.000 1.069 201 S CA -0.121 58.202 58.200 0.205 0.000 0.977 201 S CB -1.806 61.493 63.200 0.165 0.000 0.889 201 S HN 0.535 nan 8.310 nan 0.000 0.484 202 L N 1.345 122.593 121.223 0.041 0.000 2.315 202 L HA 0.223 4.563 4.340 0.000 0.000 0.283 202 L C 0.888 177.787 176.870 0.048 0.000 1.089 202 L CA -0.023 54.740 54.840 -0.128 0.000 0.833 202 L CB 0.460 42.255 42.059 -0.440 0.000 1.170 202 L HN 0.213 nan 8.230 nan 0.000 0.442 203 K N 2.463 122.953 120.400 0.150 0.000 2.419 203 K HA 0.018 4.338 4.320 0.000 0.000 0.282 203 K C 1.111 177.780 176.600 0.116 0.000 1.056 203 K CA -0.376 55.908 56.287 -0.005 0.000 1.035 203 K CB 1.118 33.598 32.500 -0.035 0.000 0.921 203 K HN 0.411 nan 8.250 nan 0.000 0.472 204 V N 1.663 121.598 119.914 0.035 0.000 2.332 204 V HA -0.242 3.878 4.120 0.000 0.000 0.248 204 V C 1.069 177.201 176.094 0.063 0.000 1.055 204 V CA 1.777 64.120 62.300 0.071 0.000 1.038 204 V CB -0.429 31.422 31.823 0.047 0.000 0.651 204 V HN 0.816 nan 8.190 nan 0.000 0.450 205 D N 1.257 121.666 120.400 0.015 0.000 2.688 205 D HA 0.229 4.869 4.640 0.000 0.000 0.228 205 D C -0.002 176.283 176.300 -0.024 0.000 1.116 205 D CA 0.198 54.195 54.000 -0.005 0.000 1.023 205 D CB -0.388 40.397 40.800 -0.026 0.000 1.100 205 D HN 0.169 nan 8.370 nan 0.000 0.487 206 K N 0.896 121.289 120.400 -0.011 0.000 2.703 206 K HA 0.204 4.524 4.320 0.000 0.000 0.285 206 K C -1.299 175.233 176.600 -0.113 0.000 1.014 206 K CA -0.749 55.463 56.287 -0.124 0.000 0.858 206 K CB 1.261 33.612 32.500 -0.249 0.000 1.467 206 K HN 0.212 nan 8.250 nan 0.000 0.383 207 E N 1.027 121.078 120.200 -0.250 0.000 2.179 207 E HA 0.512 4.862 4.350 0.000 0.000 0.275 207 E C -1.523 174.886 176.600 -0.319 0.000 0.945 207 E CA -0.279 56.037 56.400 -0.141 0.000 0.792 207 E CB 0.868 30.512 29.700 -0.093 0.000 1.125 207 E HN 0.385 nan 8.360 nan 0.000 0.397 208 Y N 1.578 121.855 120.300 -0.038 0.000 2.446 208 Y HA 0.373 4.923 4.550 0.000 0.000 0.345 208 Y C -0.007 175.853 175.900 -0.067 0.000 0.984 208 Y CA -0.818 57.243 58.100 -0.066 0.000 1.058 208 Y CB 2.035 40.451 38.460 -0.074 0.000 1.220 208 Y HN 0.476 nan 8.280 nan 0.000 0.455 209 E N 1.821 122.037 120.200 0.027 0.000 2.204 209 E HA 0.677 5.027 4.350 0.000 0.000 0.276 209 E C -1.339 175.311 176.600 0.083 0.000 0.974 209 E CA -0.823 55.524 56.400 -0.087 0.000 0.815 209 E CB 2.290 31.840 29.700 -0.250 0.000 1.119 209 E HN 0.252 nan 8.360 nan 0.000 0.393 210 V N 2.566 122.499 119.914 0.031 0.000 2.808 210 V HA 0.536 4.656 4.120 0.000 0.000 0.308 210 V C -0.990 175.108 176.094 0.006 0.000 1.099 210 V CA -0.876 61.483 62.300 0.099 0.000 0.920 210 V CB 2.029 33.842 31.823 -0.018 0.000 1.014 210 V HN 0.744 nan 8.190 nan 0.000 0.425 211 R N 2.701 123.185 120.500 -0.026 0.000 2.604 211 R HA 0.902 5.243 4.340 0.000 0.000 0.270 211 R C -2.149 174.100 176.300 -0.084 0.000 1.052 211 R CA -0.848 55.171 56.100 -0.135 0.000 0.902 211 R CB 2.138 32.190 30.300 -0.414 0.000 1.233 211 R HN 0.322 nan 8.270 nan 0.000 0.455 212 V N 2.104 121.961 119.914 -0.095 0.000 2.638 212 V HA 0.620 4.740 4.120 0.000 0.000 0.306 212 V C -0.368 175.641 176.094 -0.141 0.000 1.052 212 V CA -0.892 61.278 62.300 -0.218 0.000 0.885 212 V CB 1.684 33.076 31.823 -0.719 0.000 0.999 212 V HN 0.864 nan 8.190 nan 0.000 0.424 213 R N 1.952 122.339 120.500 -0.188 0.000 2.711 213 R HA 0.788 5.128 4.340 0.000 0.000 0.284 213 R C -0.654 175.609 176.300 -0.061 0.000 0.968 213 R CA -0.440 55.476 56.100 -0.307 0.000 0.924 213 R CB 1.840 31.619 30.300 -0.867 0.000 1.162 213 R HN 0.522 nan 8.270 nan 0.000 0.465 214 S N 0.949 116.641 115.700 -0.013 0.000 2.693 214 S HA 0.492 4.962 4.470 0.000 0.000 0.276 214 S C -0.608 173.971 174.600 -0.036 0.000 1.192 214 S CA -0.766 57.426 58.200 -0.013 0.000 0.994 214 S CB 1.086 64.275 63.200 -0.019 0.000 1.012 214 S HN 0.632 nan 8.310 nan 0.000 0.550 215 K N 0.970 121.248 120.400 -0.203 0.000 2.598 215 K HA 0.171 4.491 4.320 0.000 0.000 0.271 215 K C -1.691 174.725 176.600 -0.307 0.000 0.947 215 K CA -0.571 55.531 56.287 -0.310 0.000 0.854 215 K CB 1.329 33.460 32.500 -0.615 0.000 1.401 215 K HN 0.697 nan 8.250 nan 0.000 0.415 216 Q N 1.816 121.449 119.800 -0.279 0.000 2.327 216 Q HA 0.355 4.696 4.340 0.000 0.000 0.254 216 Q C -0.465 175.389 176.000 -0.245 0.000 0.952 216 Q CA -0.198 55.460 55.803 -0.243 0.000 0.884 216 Q CB 0.890 29.494 28.738 -0.223 0.000 1.224 216 Q HN 0.660 nan 8.270 nan 0.000 0.422 217 R N 3.032 123.408 120.500 -0.207 0.000 2.491 217 R HA 0.142 4.482 4.340 0.000 0.000 0.283 217 R C 0.301 176.501 176.300 -0.166 0.000 1.072 217 R CA 0.789 56.785 56.100 -0.172 0.000 1.048 217 R CB -0.869 29.353 30.300 -0.130 0.000 0.983 217 R HN 1.185 nan 8.270 nan 0.000 0.450 218 N N -1.337 117.274 118.700 -0.149 0.000 2.896 218 N HA -0.272 4.468 4.740 0.000 0.000 0.198 218 N C 0.229 175.649 175.510 -0.149 0.000 1.061 218 N CA 1.594 54.563 53.050 -0.134 0.000 1.096 218 N CB -1.123 37.285 38.487 -0.132 0.000 0.963 218 N HN 0.981 nan 8.380 nan 0.000 0.570 219 S N -1.116 114.475 115.700 -0.182 0.000 3.070 219 S HA 0.743 5.213 4.470 0.000 0.000 0.320 219 S C 0.391 174.861 174.600 -0.218 0.000 1.215 219 S CA -0.090 58.000 58.200 -0.182 0.000 0.956 219 S CB 1.498 64.595 63.200 -0.172 0.000 1.337 219 S HN 1.121 nan 8.310 nan 0.000 0.639 220 G N 1.222 109.904 108.800 -0.197 0.000 2.939 220 G HA2 -0.077 3.883 3.960 0.000 0.000 0.278 220 G HA3 -0.077 3.883 3.960 0.000 0.000 0.278 220 G C -0.507 174.247 174.900 -0.244 0.000 1.487 220 G CA 0.250 45.225 45.100 -0.208 0.000 0.935 220 G HN 1.141 nan 8.290 nan 0.000 0.553 221 N N -1.699 116.869 118.700 -0.221 0.000 2.563 221 N HA 0.670 5.410 4.740 0.000 0.000 0.288 221 N C -0.123 175.227 175.510 -0.265 0.000 1.246 221 N CA -0.763 52.157 53.050 -0.216 0.000 0.946 221 N CB 0.550 38.968 38.487 -0.115 0.000 1.213 221 N HN 0.537 nan 8.380 nan 0.000 0.578 222 Y N -0.980 119.218 120.300 -0.170 0.000 2.295 222 Y HA 0.447 4.997 4.550 0.000 0.000 0.331 222 Y C 1.392 177.154 175.900 -0.229 0.000 1.311 222 Y CA 0.339 58.306 58.100 -0.221 0.000 1.430 222 Y CB 0.628 38.914 38.460 -0.289 0.000 1.339 222 Y HN 0.577 nan 8.280 nan 0.000 0.552 223 G N -0.327 108.435 108.800 -0.063 0.000 2.828 223 G HA2 0.314 4.274 3.960 0.000 0.000 0.244 223 G HA3 0.314 4.274 3.960 0.000 0.000 0.244 223 G C -0.768 174.002 174.900 -0.217 0.000 1.365 223 G CA -0.771 44.257 45.100 -0.120 0.000 1.041 223 G HN 0.421 nan 8.290 nan 0.000 0.560 224 E N -0.615 119.484 120.200 -0.169 0.000 2.408 224 E HA 0.172 4.522 4.350 0.000 0.000 0.259 224 E C -0.603 175.853 176.600 -0.241 0.000 1.110 224 E CA -0.002 56.293 56.400 -0.175 0.000 0.929 224 E CB 0.685 30.342 29.700 -0.072 0.000 0.971 224 E HN 0.160 nan 8.360 nan 0.000 0.438 225 F N 0.656 120.526 119.950 -0.133 0.000 2.406 225 F HA -0.003 4.524 4.527 0.000 0.000 0.327 225 F C 1.644 177.360 175.800 -0.140 0.000 1.153 225 F CA -0.076 57.816 58.000 -0.179 0.000 1.218 225 F CB 0.481 39.331 39.000 -0.249 0.000 1.215 225 F HN 0.274 nan 8.300 nan 0.000 0.570 226 S N 0.654 116.399 115.700 0.076 0.000 2.640 226 S HA 0.236 4.706 4.470 0.000 0.000 0.262 226 S C -0.249 174.355 174.600 0.007 0.000 1.232 226 S CA -1.043 57.158 58.200 0.002 0.000 0.988 226 S CB 0.268 63.432 63.200 -0.059 0.000 1.034 226 S HN 0.560 nan 8.310 nan 0.000 0.569 227 E N 0.354 120.553 120.200 -0.001 0.000 2.384 227 E HA 0.213 4.563 4.350 0.000 0.000 0.266 227 E C -0.420 176.159 176.600 -0.035 0.000 1.012 227 E CA -0.312 56.089 56.400 0.001 0.000 0.901 227 E CB 0.721 30.435 29.700 0.023 0.000 0.967 227 E HN 0.391 nan 8.360 nan 0.000 0.435 228 V N 3.873 123.747 119.914 -0.067 0.000 2.740 228 V HA -0.011 4.109 4.120 0.000 0.000 0.303 228 V C 0.379 176.329 176.094 -0.240 0.000 1.054 228 V CA 0.078 62.271 62.300 -0.179 0.000 1.106 228 V CB 0.658 32.329 31.823 -0.253 0.000 0.957 228 V HN 0.483 nan 8.190 nan 0.000 0.486 229 L N 5.765 126.824 121.223 -0.274 0.000 2.325 229 L HA 0.503 4.843 4.340 0.000 0.000 0.281 229 L C -1.213 175.469 176.870 -0.312 0.000 1.004 229 L CA -0.438 54.294 54.840 -0.179 0.000 0.823 229 L CB 1.359 43.396 42.059 -0.037 0.000 1.236 229 L HN 0.601 nan 8.230 nan 0.000 0.415 230 Y N 3.883 124.204 120.300 0.034 0.000 2.316 230 Y HA 0.329 4.879 4.550 0.000 0.000 0.331 230 Y C 0.454 176.326 175.900 -0.047 0.000 1.083 230 Y CA -0.385 57.718 58.100 0.005 0.000 1.206 230 Y CB 1.586 40.063 38.460 0.029 0.000 1.195 230 Y HN 0.251 nan 8.280 nan 0.000 0.497 231 V N 3.353 123.257 119.914 -0.016 0.000 2.293 231 V HA 0.226 4.346 4.120 0.000 0.000 0.275 231 V C -0.192 175.899 176.094 -0.005 0.000 1.021 231 V CA -0.857 61.270 62.300 -0.287 0.000 0.815 231 V CB 0.976 32.389 31.823 -0.683 0.000 1.025 231 V HN 0.860 nan 8.190 nan 0.000 0.448 232 T N 4.105 118.754 114.554 0.157 0.000 2.910 232 T HA 0.663 5.013 4.350 0.000 0.000 0.323 232 T C -0.101 174.742 174.700 0.238 0.000 1.091 232 T CA -0.427 61.779 62.100 0.175 0.000 0.960 232 T CB 0.186 69.148 68.868 0.157 0.000 1.024 232 T HN 0.252 nan 8.240 nan 0.000 0.509 233 L N 0.000 121.342 121.223 0.198 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.973 54.840 0.222 0.000 0.813 233 L CB 0.000 42.164 42.059 0.176 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502