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 3gl3_1_C DATA FIRST_RESID 30 DATA SEQUENCE DKGDKAPDFA LPGKTGVVKL SDKTGSVVYL DFWASWCGPC RQSFPWXNQX DATA SEQUENCE QAKYKAKGFQ VVAVNLDAKT GDAXKFLAQV PAEFTVAFDP KGQTPRLYGV DATA SEQUENCE KGXPTSFLID RNGKVLLQHV GFRPADKEAL EQQILAAL 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.350 176.300 0.084 0.000 2.045 30 D CA 0.000 54.044 54.000 0.073 0.000 0.868 30 D CB 0.000 40.867 40.800 0.111 0.000 0.688 31 K N 0.522 120.973 120.400 0.084 0.000 2.395 31 K HA 0.411 4.731 4.320 0.000 0.000 0.283 31 K C 1.060 177.697 176.600 0.061 0.000 1.068 31 K CA 1.339 57.677 56.287 0.085 0.000 1.039 31 K CB 0.369 32.914 32.500 0.074 0.000 0.924 31 K HN 0.250 nan 8.250 nan 0.000 0.468 32 G N 2.778 111.613 108.800 0.058 0.000 2.380 32 G HA2 -0.188 3.772 3.960 0.000 0.000 0.197 32 G HA3 -0.188 3.772 3.960 0.000 0.000 0.197 32 G C -0.031 174.883 174.900 0.023 0.000 1.001 32 G CA -0.462 44.660 45.100 0.038 0.000 0.668 32 G HN 0.610 nan 8.290 nan 0.000 0.483 33 D N 0.775 121.187 120.400 0.019 0.000 2.369 33 D HA 0.389 5.029 4.640 0.000 0.000 0.241 33 D C 0.580 176.868 176.300 -0.021 0.000 1.271 33 D CA 0.275 54.270 54.000 -0.008 0.000 0.942 33 D CB 0.771 41.556 40.800 -0.025 0.000 1.129 33 D HN 0.186 nan 8.370 nan 0.000 0.476 34 K N 0.207 120.580 120.400 -0.044 0.000 2.258 34 K HA 0.387 4.707 4.320 0.000 0.000 0.284 34 K C -1.007 175.533 176.600 -0.099 0.000 1.051 34 K CA -0.507 55.749 56.287 -0.051 0.000 0.923 34 K CB 0.892 33.362 32.500 -0.050 0.000 1.046 34 K HN 0.327 nan 8.250 nan 0.000 0.474 35 A N 6.615 129.388 122.820 -0.078 0.000 2.491 35 A HA 0.309 4.629 4.320 0.000 0.000 0.261 35 A C -2.128 175.368 177.584 -0.146 0.000 1.101 35 A CA -1.185 50.778 52.037 -0.125 0.000 0.772 35 A CB -0.588 18.445 19.000 0.055 0.000 1.043 35 A HN 0.679 nan 8.150 nan 0.000 0.501 36 P HA 0.053 nan 4.420 nan 0.000 0.265 36 P C -0.309 177.034 177.300 0.072 0.000 1.187 36 P CA 0.234 63.217 63.100 -0.196 0.000 0.766 36 P CB 0.521 31.985 31.700 -0.393 0.000 0.820 37 D N 1.698 122.120 120.400 0.037 0.000 2.387 37 D HA 0.598 5.238 4.640 0.000 0.000 0.251 37 D C -0.839 175.542 176.300 0.135 0.000 1.141 37 D CA -0.024 53.957 54.000 -0.032 0.000 0.987 37 D CB 0.374 41.127 40.800 -0.079 0.000 1.116 37 D HN 0.267 nan 8.370 nan 0.000 0.491 38 F N -1.413 118.578 119.950 0.068 0.000 2.744 38 F HA 0.682 5.209 4.527 0.000 0.000 0.311 38 F C -1.880 173.949 175.800 0.048 0.000 1.144 38 F CA -1.429 56.614 58.000 0.071 0.000 0.938 38 F CB 0.930 39.996 39.000 0.110 0.000 1.292 38 F HN 0.305 nan 8.300 nan 0.000 0.444 39 A N 2.992 126.018 122.820 0.343 0.000 2.466 39 A HA 0.786 5.106 4.320 0.000 0.000 0.291 39 A C -1.697 176.036 177.584 0.247 0.000 1.234 39 A CA -0.500 51.672 52.037 0.225 0.000 0.752 39 A CB 0.425 19.494 19.000 0.115 0.000 1.153 39 A HN 0.784 nan 8.150 nan 0.000 0.458 40 L N 3.093 124.487 121.223 0.285 0.000 2.323 40 L HA 0.616 4.956 4.340 0.000 0.000 0.265 40 L C -2.251 174.727 176.870 0.179 0.000 1.012 40 L CA -2.584 52.374 54.840 0.197 0.000 0.820 40 L CB 2.761 44.907 42.059 0.144 0.000 1.334 40 L HN 0.424 nan 8.230 nan 0.000 0.427 41 P HA 0.131 nan 4.420 nan 0.000 0.276 41 P C -0.513 176.960 177.300 0.289 0.000 1.230 41 P CA 0.016 63.229 63.100 0.188 0.000 0.776 41 P CB 1.275 33.066 31.700 0.152 0.000 0.888 42 G N 2.774 111.720 108.800 0.244 0.000 2.753 42 G HA2 0.381 4.341 3.960 0.000 0.000 0.285 42 G HA3 0.381 4.341 3.960 0.000 0.000 0.285 42 G C 0.420 175.506 174.900 0.311 0.000 1.344 42 G CA -0.649 44.622 45.100 0.285 0.000 1.050 42 G HN 0.251 nan 8.290 nan 0.000 0.532 43 K N -0.780 119.804 120.400 0.306 0.000 2.365 43 K HA 0.121 4.441 4.320 0.000 0.000 0.197 43 K C 1.228 177.899 176.600 0.119 0.000 1.042 43 K CA 1.234 57.659 56.287 0.230 0.000 0.987 43 K CB 0.127 32.775 32.500 0.247 0.000 0.779 43 K HN 0.466 nan 8.250 nan 0.000 0.484 44 T N -3.261 111.357 114.554 0.106 0.000 3.714 44 T HA 0.587 4.937 4.350 0.000 0.000 0.309 44 T C 0.354 175.091 174.700 0.061 0.000 0.958 44 T CA -0.245 61.896 62.100 0.068 0.000 1.010 44 T CB 0.210 69.111 68.868 0.054 0.000 1.202 44 T HN 0.326 nan 8.240 nan 0.000 0.476 45 G N 0.623 109.467 108.800 0.074 0.000 2.350 45 G HA2 0.362 4.322 3.960 0.000 0.000 0.282 45 G HA3 0.362 4.322 3.960 0.000 0.000 0.282 45 G C -1.770 173.180 174.900 0.082 0.000 1.314 45 G CA -0.302 44.837 45.100 0.065 0.000 0.915 45 G HN 0.549 nan 8.290 nan 0.000 0.499 46 V N 0.311 120.267 119.914 0.070 0.000 2.465 46 V HA 0.538 4.658 4.120 0.000 0.000 0.279 46 V C 0.462 176.606 176.094 0.082 0.000 1.045 46 V CA -0.601 61.749 62.300 0.083 0.000 0.938 46 V CB 1.273 33.135 31.823 0.066 0.000 0.986 46 V HN 0.705 nan 8.190 nan 0.000 0.467 47 V N 5.909 125.894 119.914 0.118 0.000 2.370 47 V HA 0.430 4.550 4.120 0.000 0.000 0.279 47 V C 0.089 176.245 176.094 0.104 0.000 1.029 47 V CA -0.644 61.727 62.300 0.118 0.000 0.870 47 V CB 1.143 33.068 31.823 0.170 0.000 0.984 47 V HN 0.847 nan 8.190 nan 0.000 0.451 48 K N 3.626 124.007 120.400 -0.032 0.000 2.397 48 K HA 0.395 4.715 4.320 0.000 0.000 0.253 48 K C 0.392 176.771 176.600 -0.369 0.000 0.932 48 K CA -0.861 55.296 56.287 -0.217 0.000 0.795 48 K CB 2.560 34.978 32.500 -0.135 0.000 1.159 48 K HN 0.421 nan 8.250 nan 0.000 0.424 49 L N 2.767 123.518 121.223 -0.787 0.000 2.131 49 L HA -0.180 4.160 4.340 0.000 0.000 0.210 49 L C 1.985 178.682 176.870 -0.288 0.000 1.092 49 L CA 2.098 56.593 54.840 -0.576 0.000 0.759 49 L CB -0.429 41.187 42.059 -0.739 0.000 0.903 49 L HN 0.809 nan 8.230 nan 0.000 0.435 50 S N -1.914 113.631 115.700 -0.259 0.000 2.469 50 S HA -0.150 4.320 4.470 0.000 0.000 0.238 50 S C 1.488 176.025 174.600 -0.105 0.000 0.998 50 S CA 1.059 59.171 58.200 -0.147 0.000 0.957 50 S CB -0.690 62.438 63.200 -0.120 0.000 0.764 50 S HN 0.519 nan 8.310 nan 0.000 0.514 51 D N 1.335 121.668 120.400 -0.111 0.000 2.347 51 D HA 0.101 4.741 4.640 0.000 0.000 0.215 51 D C 1.033 177.295 176.300 -0.063 0.000 0.976 51 D CA 0.721 54.678 54.000 -0.072 0.000 0.884 51 D CB -0.022 40.742 40.800 -0.059 0.000 0.915 51 D HN 0.343 nan 8.370 nan 0.000 0.526 52 K N 0.236 120.589 120.400 -0.078 0.000 2.397 52 K HA 0.069 4.389 4.320 0.000 0.000 0.202 52 K C 0.003 176.574 176.600 -0.049 0.000 1.022 52 K CA -0.066 56.182 56.287 -0.064 0.000 1.141 52 K CB 0.263 32.716 32.500 -0.079 0.000 0.857 52 K HN 0.073 nan 8.250 nan 0.000 0.514 53 T N -1.679 112.846 114.554 -0.047 0.000 2.934 53 T HA 0.314 4.664 4.350 0.000 0.000 0.306 53 T C 1.314 176.002 174.700 -0.019 0.000 1.042 53 T CA 0.457 62.537 62.100 -0.032 0.000 1.145 53 T CB 0.967 69.816 68.868 -0.033 0.000 0.982 53 T HN 0.419 nan 8.240 nan 0.000 0.544 54 G N 2.223 111.018 108.800 -0.009 0.000 2.213 54 G HA2 -0.204 3.756 3.960 0.000 0.000 0.236 54 G HA3 -0.204 3.756 3.960 0.000 0.000 0.236 54 G C 0.204 175.110 174.900 0.009 0.000 0.991 54 G CA 0.021 45.121 45.100 0.001 0.000 0.629 54 G HN 1.055 nan 8.290 nan 0.000 0.517 55 S N -0.577 115.125 115.700 0.004 0.000 2.578 55 S HA 0.704 5.174 4.470 0.000 0.000 0.301 55 S C 0.276 174.892 174.600 0.027 0.000 1.091 55 S CA -0.465 57.744 58.200 0.015 0.000 1.032 55 S CB 2.562 65.756 63.200 -0.010 0.000 1.064 55 S HN 0.693 nan 8.310 nan 0.000 0.508 56 V N 2.438 122.396 119.914 0.072 0.000 2.614 56 V HA 0.319 4.439 4.120 0.000 0.000 0.291 56 V C -0.291 175.828 176.094 0.043 0.000 1.049 56 V CA -0.231 62.139 62.300 0.116 0.000 1.038 56 V CB 1.131 33.093 31.823 0.232 0.000 0.980 56 V HN 0.633 nan 8.190 nan 0.000 0.481 57 V N 5.142 125.077 119.914 0.035 0.000 2.487 57 V HA 0.310 4.430 4.120 0.000 0.000 0.298 57 V C -0.968 175.149 176.094 0.038 0.000 1.028 57 V CA -0.771 61.494 62.300 -0.058 0.000 0.860 57 V CB 1.636 33.432 31.823 -0.044 0.000 0.991 57 V HN 0.755 nan 8.190 nan 0.000 0.427 58 Y N 5.994 126.178 120.300 -0.194 0.000 2.504 58 Y HA 0.610 5.160 4.550 0.000 0.000 0.339 58 Y C -0.475 175.348 175.900 -0.128 0.000 0.974 58 Y CA -0.753 57.318 58.100 -0.048 0.000 1.232 58 Y CB 1.242 39.700 38.460 -0.003 0.000 1.108 58 Y HN 0.609 nan 8.280 nan 0.000 0.509 59 L N 6.431 127.492 121.223 -0.269 0.000 2.281 59 L HA 0.374 4.714 4.340 0.000 0.000 0.285 59 L C -1.017 175.584 176.870 -0.448 0.000 1.074 59 L CA 0.077 54.736 54.840 -0.302 0.000 0.817 59 L CB 0.787 42.718 42.059 -0.212 0.000 1.168 59 L HN 0.705 nan 8.230 nan 0.000 0.434 60 D N 3.578 123.713 120.400 -0.441 0.000 2.362 60 D HA 0.444 5.084 4.640 0.000 0.000 0.247 60 D C -1.487 174.620 176.300 -0.322 0.000 1.050 60 D CA -0.162 53.656 54.000 -0.302 0.000 0.839 60 D CB 0.954 41.673 40.800 -0.136 0.000 1.283 60 D HN 0.290 nan 8.370 nan 0.000 0.477 61 F N 4.492 124.466 119.950 0.040 0.000 2.402 61 F HA 0.498 5.026 4.527 0.000 0.000 0.355 61 F C -0.355 175.497 175.800 0.085 0.000 1.123 61 F CA -0.703 57.303 58.000 0.010 0.000 1.021 61 F CB 0.865 39.839 39.000 -0.044 0.000 1.160 61 F HN 0.302 nan 8.300 nan 0.000 0.451 62 W N 2.218 123.496 121.300 -0.038 0.000 3.032 62 W HA 0.926 5.586 4.660 0.000 0.000 0.341 62 W C -1.891 174.388 176.519 -0.401 0.000 1.202 62 W CA -1.931 55.314 57.345 -0.167 0.000 1.132 62 W CB 1.327 30.773 29.460 -0.023 0.000 1.465 62 W HN 0.712 nan 8.180 nan 0.000 0.576 63 A N 0.568 122.976 122.820 -0.686 0.000 2.604 63 A HA 0.467 4.787 4.320 0.000 0.000 0.295 63 A C 0.567 177.580 177.584 -0.952 0.000 1.067 63 A CA 0.106 51.404 52.037 -1.232 0.000 0.683 63 A CB 1.077 18.816 19.000 -2.102 0.000 1.281 63 A HN 1.084 nan 8.150 nan 0.000 0.407 64 S N 0.584 115.809 115.700 -0.793 0.000 2.383 64 S HA -0.164 4.306 4.470 0.000 0.000 0.229 64 S C 1.439 175.967 174.600 -0.122 0.000 1.030 64 S CA 1.780 59.760 58.200 -0.367 0.000 1.002 64 S CB -0.678 62.500 63.200 -0.038 0.000 0.829 64 S HN 1.214 nan 8.310 nan 0.000 0.467 65 W N 0.345 121.633 121.300 -0.020 0.000 2.961 65 W HA 0.376 5.036 4.660 0.000 0.000 0.240 65 W C 0.511 177.049 176.519 0.031 0.000 1.305 65 W CA -0.721 56.634 57.345 0.017 0.000 1.465 65 W CB -1.236 28.223 29.460 -0.001 0.000 1.135 65 W HN 0.307 nan 8.180 nan 0.000 0.688 66 C N 3.533 122.832 119.300 -0.001 0.000 2.225 66 C HA 0.540 5.000 4.460 0.000 0.000 0.328 66 C C 2.177 177.238 174.990 0.118 0.000 1.187 66 C CA 0.344 59.414 59.018 0.087 0.000 1.665 66 C CB -0.273 27.380 27.740 -0.145 0.000 2.253 66 C HN 0.489 nan 8.230 nan 0.000 0.497 67 G N 6.239 115.146 108.800 0.178 0.000 2.491 67 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 67 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 67 G C -0.581 174.432 174.900 0.188 0.000 1.180 67 G CA 0.976 46.182 45.100 0.176 0.000 0.774 67 G HN 0.629 nan 8.290 nan 0.000 0.562 68 P HA -0.032 nan 4.420 nan 0.000 0.222 68 P C 1.523 178.972 177.300 0.248 0.000 1.142 68 P CA 0.715 63.968 63.100 0.254 0.000 0.788 68 P CB -0.141 31.719 31.700 0.267 0.000 0.767 69 C N -1.464 117.956 119.300 0.198 0.000 2.448 69 C HA 0.042 4.502 4.460 0.000 0.000 0.280 69 C C 2.525 177.696 174.990 0.301 0.000 1.398 69 C CA 0.135 59.281 59.018 0.214 0.000 1.774 69 C CB -1.310 26.491 27.740 0.102 0.000 1.888 69 C HN 0.248 nan 8.230 nan 0.000 0.519 70 R N 0.920 121.589 120.500 0.282 0.000 2.120 70 R HA -0.086 4.254 4.340 0.000 0.000 0.234 70 R C 1.979 178.398 176.300 0.198 0.000 1.123 70 R CA 1.392 57.611 56.100 0.199 0.000 0.975 70 R CB -0.266 30.119 30.300 0.141 0.000 0.866 70 R HN 0.548 nan 8.270 nan 0.000 0.446 71 Q N -0.757 119.194 119.800 0.251 0.000 2.259 71 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 71 Q C 2.042 178.216 176.000 0.289 0.000 0.938 71 Q CA 1.423 57.421 55.803 0.325 0.000 0.872 71 Q CB -0.166 28.844 28.738 0.454 0.000 0.971 71 Q HN 0.328 nan 8.270 nan 0.000 0.494 72 S N -0.275 115.362 115.700 -0.105 0.000 2.368 72 S HA -0.158 4.312 4.470 0.000 0.000 0.225 72 S C 1.765 176.382 174.600 0.029 0.000 1.030 72 S CA 0.895 58.680 58.200 -0.691 0.000 0.999 72 S CB -0.617 62.091 63.200 -0.820 0.000 0.844 72 S HN 0.205 nan 8.310 nan 0.000 0.459 73 F N 3.506 123.450 119.950 -0.011 0.000 2.046 73 F HA 0.045 4.573 4.527 0.000 0.000 0.297 73 F C -0.185 175.699 175.800 0.141 0.000 1.123 73 F CA 1.093 59.151 58.000 0.098 0.000 1.199 73 F CB -1.718 37.338 39.000 0.093 0.000 0.972 73 F HN 0.243 nan 8.300 nan 0.000 0.474 74 P HA -0.213 nan 4.420 nan 0.000 0.216 74 P C 0.849 178.267 177.300 0.198 0.000 1.150 74 P CA 1.249 64.470 63.100 0.201 0.000 0.837 74 P CB -0.307 31.497 31.700 0.174 0.000 0.786 81 A N 1.455 124.272 122.820 -0.005 0.000 1.873 81 A HA -0.098 4.222 4.320 0.000 0.000 0.215 81 A C 1.939 179.462 177.584 -0.102 0.000 1.186 81 A CA 1.841 53.852 52.037 -0.043 0.000 0.616 81 A CB -0.534 18.426 19.000 -0.066 0.000 0.823 81 A HN 0.339 nan 8.150 nan 0.000 0.442 82 K N -1.894 118.374 120.400 -0.220 0.000 2.057 82 K HA -0.155 4.165 4.320 0.000 0.000 0.207 82 K C 0.824 177.108 176.600 -0.526 0.000 1.049 82 K CA 1.681 57.700 56.287 -0.447 0.000 0.931 82 K CB -0.197 31.878 32.500 -0.709 0.000 0.714 82 K HN 0.577 nan 8.250 nan 0.000 0.440 83 Y N 0.083 120.328 120.300 -0.091 0.000 2.531 83 Y HA 0.186 4.736 4.550 0.000 0.000 0.249 83 Y C 1.562 177.519 175.900 0.097 0.000 1.168 83 Y CA -0.294 57.764 58.100 -0.071 0.000 1.226 83 Y CB 0.352 38.615 38.460 -0.329 0.000 1.177 83 Y HN -0.007 nan 8.280 nan 0.000 0.527 84 K N 1.260 121.784 120.400 0.206 0.000 2.032 84 K HA -0.214 4.106 4.320 0.000 0.000 0.209 84 K C 2.246 178.914 176.600 0.114 0.000 1.048 84 K CA 1.494 57.880 56.287 0.165 0.000 0.927 84 K CB -0.197 32.352 32.500 0.081 0.000 0.712 84 K HN 0.279 nan 8.250 nan 0.000 0.441 85 A N 1.351 124.214 122.820 0.072 0.000 1.986 85 A HA -0.181 4.139 4.320 0.000 0.000 0.220 85 A C 1.655 179.280 177.584 0.067 0.000 1.171 85 A CA 1.774 53.841 52.037 0.050 0.000 0.640 85 A CB -0.328 18.685 19.000 0.023 0.000 0.811 85 A HN 0.391 nan 8.150 nan 0.000 0.451 86 K N -1.473 118.990 120.400 0.105 0.000 2.458 86 K HA 0.272 4.592 4.320 0.000 0.000 0.194 86 K C 0.722 177.386 176.600 0.108 0.000 1.024 86 K CA 0.432 56.780 56.287 0.102 0.000 1.108 86 K CB 0.017 32.592 32.500 0.124 0.000 0.846 86 K HN 0.669 nan 8.250 nan 0.000 0.518 87 G N 1.911 110.783 108.800 0.120 0.000 2.167 87 G HA2 -0.246 3.714 3.960 0.000 0.000 0.194 87 G HA3 -0.246 3.714 3.960 0.000 0.000 0.194 87 G C -0.575 174.420 174.900 0.158 0.000 1.027 87 G CA -0.598 44.565 45.100 0.104 0.000 0.717 87 G HN 0.274 nan 8.290 nan 0.000 0.501 88 F N 1.272 121.236 119.950 0.022 0.000 2.443 88 F HA 0.774 5.302 4.527 0.000 0.000 0.335 88 F C -0.151 175.651 175.800 0.003 0.000 1.104 88 F CA -0.923 57.084 58.000 0.012 0.000 1.013 88 F CB 1.587 40.606 39.000 0.032 0.000 1.136 88 F HN 0.102 nan 8.300 nan 0.000 0.470 89 Q N 5.343 124.681 119.800 -0.770 0.000 2.285 89 Q HA 0.393 4.733 4.340 0.000 0.000 0.269 89 Q C -1.394 174.168 176.000 -0.729 0.000 1.030 89 Q CA -0.790 54.654 55.803 -0.598 0.000 0.788 89 Q CB 2.592 31.173 28.738 -0.262 0.000 1.266 89 Q HN 0.509 nan 8.270 nan 0.000 0.438 90 V N 2.404 121.962 119.914 -0.594 0.000 2.439 90 V HA 0.433 4.553 4.120 0.000 0.000 0.282 90 V C -0.037 175.877 176.094 -0.301 0.000 1.039 90 V CA -0.554 61.448 62.300 -0.497 0.000 0.913 90 V CB 1.699 33.105 31.823 -0.695 0.000 0.983 90 V HN 0.480 nan 8.190 nan 0.000 0.460 91 V N 4.409 124.174 119.914 -0.249 0.000 2.380 91 V HA 0.647 4.767 4.120 0.000 0.000 0.286 91 V C 0.243 176.220 176.094 -0.195 0.000 1.015 91 V CA -0.531 61.687 62.300 -0.138 0.000 0.834 91 V CB 1.583 33.369 31.823 -0.061 0.000 1.009 91 V HN 0.953 nan 8.190 nan 0.000 0.428 92 A N 5.227 127.978 122.820 -0.115 0.000 2.280 92 A HA 0.719 5.039 4.320 0.000 0.000 0.320 92 A C -0.381 177.316 177.584 0.188 0.000 1.366 92 A CA -0.414 51.606 52.037 -0.029 0.000 0.938 92 A CB 0.773 19.684 19.000 -0.149 0.000 1.157 92 A HN 0.629 nan 8.150 nan 0.000 0.536 93 V N 4.870 124.740 119.914 -0.073 0.000 2.389 93 V HA 0.091 4.211 4.120 0.000 0.000 0.264 93 V C 0.717 176.589 176.094 -0.369 0.000 1.049 93 V CA -0.616 61.531 62.300 -0.255 0.000 0.932 93 V CB 0.707 32.201 31.823 -0.548 0.000 1.011 93 V HN 0.934 nan 8.190 nan 0.000 0.475 94 N N 4.918 123.252 118.700 -0.610 0.000 2.514 94 N HA 0.271 5.011 4.740 0.000 0.000 0.277 94 N C -0.033 175.122 175.510 -0.592 0.000 1.126 94 N CA -0.371 51.971 53.050 -1.179 0.000 0.978 94 N CB 1.330 39.135 38.487 -1.136 0.000 1.106 94 N HN 0.634 nan 8.380 nan 0.000 0.461 95 L N 1.775 122.637 121.223 -0.601 0.000 3.066 95 L HA 0.278 4.618 4.340 0.000 0.000 0.265 95 L C -0.070 176.717 176.870 -0.138 0.000 1.232 95 L CA -0.357 54.336 54.840 -0.245 0.000 1.031 95 L CB 0.164 42.153 42.059 -0.116 0.000 1.379 95 L HN 0.379 nan 8.230 nan 0.000 0.563 96 D N 0.986 121.236 120.400 -0.250 0.000 2.389 96 D HA 0.127 4.767 4.640 0.000 0.000 0.247 96 D C 0.964 177.308 176.300 0.072 0.000 1.128 96 D CA 0.272 54.241 54.000 -0.050 0.000 0.884 96 D CB 2.415 43.134 40.800 -0.136 0.000 1.194 96 D HN 0.186 nan 8.370 nan 0.000 0.441 97 A N 4.127 127.043 122.820 0.160 0.000 1.969 97 A HA -0.139 4.182 4.320 0.000 0.000 0.218 97 A C 0.846 178.466 177.584 0.060 0.000 1.169 97 A CA 1.220 53.314 52.037 0.094 0.000 0.635 97 A CB 0.145 19.195 19.000 0.083 0.000 0.810 97 A HN 0.438 nan 8.150 nan 0.000 0.445 98 K N 0.284 120.725 120.400 0.068 0.000 2.339 98 K HA 0.292 4.612 4.320 0.000 0.000 0.264 98 K C 0.912 177.530 176.600 0.030 0.000 0.986 98 K CA 0.347 56.660 56.287 0.042 0.000 0.866 98 K CB 1.380 33.910 32.500 0.050 0.000 1.103 98 K HN 0.371 nan 8.250 nan 0.000 0.441 99 T N -0.752 113.802 114.554 -0.000 0.000 2.759 99 T HA -0.157 4.193 4.350 0.000 0.000 0.269 99 T C 2.029 176.730 174.700 0.002 0.000 1.042 99 T CA 1.378 63.460 62.100 -0.029 0.000 1.140 99 T CB -0.380 68.395 68.868 -0.154 0.000 0.864 99 T HN 0.699 nan 8.240 nan 0.000 0.455 100 G N 1.894 110.697 108.800 0.004 0.000 2.503 100 G HA2 -0.280 3.680 3.960 0.000 0.000 0.221 100 G HA3 -0.280 3.680 3.960 0.000 0.000 0.221 100 G C 1.352 176.291 174.900 0.065 0.000 1.131 100 G CA 1.202 46.318 45.100 0.026 0.000 0.756 100 G HN 0.491 nan 8.290 nan 0.000 0.572 101 D N 1.097 121.541 120.400 0.074 0.000 2.144 101 D HA 0.108 4.748 4.640 0.000 0.000 0.200 101 D C 2.105 178.490 176.300 0.142 0.000 0.978 101 D CA 0.891 54.954 54.000 0.104 0.000 0.833 101 D CB -0.405 40.456 40.800 0.101 0.000 0.961 101 D HN 0.381 nan 8.370 nan 0.000 0.470 105 F N 2.961 122.951 119.950 0.067 0.000 2.102 105 F HA -0.035 4.492 4.527 0.000 0.000 0.298 105 F C 1.755 177.545 175.800 -0.016 0.000 1.105 105 F CA 1.519 59.536 58.000 0.028 0.000 1.239 105 F CB 0.068 39.123 39.000 0.093 0.000 0.991 105 F HN -0.075 nan 8.300 nan 0.000 0.474 106 L N -0.173 121.239 121.223 0.315 0.000 2.201 106 L HA -0.138 4.202 4.340 0.000 0.000 0.212 106 L C 2.679 179.564 176.870 0.026 0.000 1.105 106 L CA 0.822 55.764 54.840 0.171 0.000 0.775 106 L CB -1.091 41.142 42.059 0.290 0.000 0.913 106 L HN 0.247 nan 8.230 nan 0.000 0.440 107 A N -0.392 122.445 122.820 0.029 0.000 1.969 107 A HA -0.194 4.126 4.320 0.000 0.000 0.218 107 A C 2.223 179.769 177.584 -0.064 0.000 1.169 107 A CA 1.348 53.382 52.037 -0.005 0.000 0.635 107 A CB -0.188 18.820 19.000 0.013 0.000 0.810 107 A HN 0.489 nan 8.150 nan 0.000 0.445 108 Q N -0.875 118.844 119.800 -0.135 0.000 2.226 108 Q HA 0.128 4.468 4.340 0.000 0.000 0.199 108 Q C -0.267 175.582 176.000 -0.253 0.000 0.945 108 Q CA 0.679 56.368 55.803 -0.190 0.000 0.861 108 Q CB 0.299 28.894 28.738 -0.238 0.000 0.953 108 Q HN 0.388 nan 8.270 nan 0.000 0.490 109 V N 4.187 123.855 119.914 -0.411 0.000 2.277 109 V HA 0.242 4.362 4.120 0.000 0.000 0.269 109 V C -2.243 173.760 176.094 -0.153 0.000 1.036 109 V CA -1.858 60.212 62.300 -0.383 0.000 0.821 109 V CB 0.446 31.763 31.823 -0.844 0.000 1.052 109 V HN 0.119 nan 8.190 nan 0.000 0.462 110 P HA 0.201 nan 4.420 nan 0.000 0.265 110 P C -0.468 176.780 177.300 -0.087 0.000 1.193 110 P CA 0.147 63.206 63.100 -0.069 0.000 0.765 110 P CB 1.241 32.898 31.700 -0.071 0.000 0.823 111 A N 3.319 125.985 122.820 -0.255 0.000 2.360 111 A HA 0.287 4.607 4.320 0.000 0.000 0.309 111 A C 0.381 177.434 177.584 -0.885 0.000 1.311 111 A CA -0.611 50.924 52.037 -0.837 0.000 0.805 111 A CB 0.201 18.693 19.000 -0.846 0.000 1.144 111 A HN 0.510 nan 8.150 nan 0.000 0.486 112 E N 2.097 121.862 120.200 -0.725 0.000 2.422 112 E HA 0.362 4.712 4.350 0.000 0.000 0.267 112 E C -0.903 175.544 176.600 -0.255 0.000 1.466 112 E CA 0.028 56.216 56.400 -0.354 0.000 1.767 112 E CB -0.461 29.149 29.700 -0.149 0.000 1.471 112 E HN 0.656 nan 8.360 nan 0.000 0.446 113 F N -3.644 116.232 119.950 -0.124 0.000 2.779 113 F HA 0.389 4.916 4.527 0.000 0.000 0.316 113 F C -0.180 175.550 175.800 -0.116 0.000 1.164 113 F CA -1.702 56.212 58.000 -0.143 0.000 0.924 113 F CB 0.365 39.236 39.000 -0.214 0.000 1.348 113 F HN -0.377 nan 8.300 nan 0.000 0.467 114 T N 1.914 116.588 114.554 0.200 0.000 2.902 114 T HA 0.479 4.829 4.350 0.000 0.000 0.301 114 T C -0.320 174.483 174.700 0.172 0.000 1.012 114 T CA -0.038 62.134 62.100 0.120 0.000 1.151 114 T CB 0.496 69.401 68.868 0.062 0.000 0.946 114 T HN 0.539 nan 8.240 nan 0.000 0.542 115 V N 2.292 122.263 119.914 0.095 0.000 2.604 115 V HA 0.812 4.932 4.120 0.000 0.000 0.305 115 V C 0.036 176.073 176.094 -0.094 0.000 1.043 115 V CA -0.908 61.420 62.300 0.046 0.000 0.888 115 V CB 1.766 33.619 31.823 0.050 0.000 0.995 115 V HN 1.100 nan 8.190 nan 0.000 0.429 116 A N 3.796 126.481 122.820 -0.226 0.000 2.423 116 A HA 0.977 5.297 4.320 0.000 0.000 0.304 116 A C -1.503 175.747 177.584 -0.557 0.000 1.104 116 A CA -0.465 51.434 52.037 -0.229 0.000 0.757 116 A CB 1.454 20.434 19.000 -0.034 0.000 1.313 116 A HN 0.600 nan 8.150 nan 0.000 0.423 117 F N 0.557 120.521 119.950 0.022 0.000 2.507 117 F HA 0.533 5.060 4.527 0.000 0.000 0.325 117 F C -0.002 175.770 175.800 -0.047 0.000 1.116 117 F CA -0.252 57.728 58.000 -0.033 0.000 0.930 117 F CB 2.370 41.366 39.000 -0.008 0.000 1.146 117 F HN 0.507 nan 8.300 nan 0.000 0.447 118 D N 4.264 124.695 120.400 0.052 0.000 2.849 118 D HA 0.231 4.871 4.640 0.000 0.000 0.314 118 D C -1.847 174.467 176.300 0.023 0.000 1.210 118 D CA -1.968 52.046 54.000 0.023 0.000 0.756 118 D CB 0.864 41.641 40.800 -0.038 0.000 1.222 118 D HN 0.084 nan 8.370 nan 0.000 0.521 119 P HA -0.175 nan 4.420 nan 0.000 0.218 119 P C 0.991 178.312 177.300 0.034 0.000 1.148 119 P CA 0.862 63.986 63.100 0.040 0.000 0.822 119 P CB 0.474 32.200 31.700 0.043 0.000 0.784 120 K N -1.128 119.290 120.400 0.031 0.000 2.362 120 K HA 0.090 4.410 4.320 0.000 0.000 0.200 120 K C 1.378 177.990 176.600 0.020 0.000 1.046 120 K CA 0.798 57.100 56.287 0.025 0.000 0.952 120 K CB -0.548 31.967 32.500 0.026 0.000 0.753 120 K HN 0.202 nan 8.250 nan 0.000 0.466 121 G N 1.666 110.477 108.800 0.018 0.000 2.160 121 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 121 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 121 G C 0.469 175.373 174.900 0.006 0.000 1.022 121 G CA 0.507 45.612 45.100 0.008 0.000 0.741 121 G HN 0.374 nan 8.290 nan 0.000 0.508 122 Q N -0.436 119.375 119.800 0.018 0.000 2.046 122 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 122 Q C 2.953 178.981 176.000 0.047 0.000 0.975 122 Q CA 2.418 58.240 55.803 0.032 0.000 0.836 122 Q CB -0.313 28.452 28.738 0.045 0.000 0.896 122 Q HN 0.803 nan 8.270 nan 0.000 0.428 123 T N -0.798 113.782 114.554 0.043 0.000 2.777 123 T HA -0.045 4.305 4.350 0.000 0.000 0.266 123 T C -0.953 173.794 174.700 0.078 0.000 1.040 123 T CA 0.872 63.040 62.100 0.114 0.000 1.141 123 T CB -1.441 67.421 68.868 -0.011 0.000 0.868 123 T HN 0.137 nan 8.240 nan 0.000 0.444 124 P HA -0.114 nan 4.420 nan 0.000 0.219 124 P C 1.629 178.847 177.300 -0.137 0.000 1.146 124 P CA 1.168 64.029 63.100 -0.398 0.000 0.808 124 P CB -0.108 31.384 31.700 -0.347 0.000 0.779 125 R N 0.119 120.593 120.500 -0.044 0.000 2.073 125 R HA -0.007 4.333 4.340 0.000 0.000 0.229 125 R C 2.569 178.875 176.300 0.009 0.000 1.120 125 R CA 0.916 57.008 56.100 -0.013 0.000 0.967 125 R CB -0.685 29.614 30.300 -0.002 0.000 0.862 125 R HN 0.137 nan 8.270 nan 0.000 0.436 126 L N -0.592 120.660 121.223 0.048 0.000 2.093 126 L HA -0.154 4.186 4.340 0.000 0.000 0.208 126 L C 1.593 178.425 176.870 -0.063 0.000 1.085 126 L CA 1.181 56.032 54.840 0.018 0.000 0.755 126 L CB -0.341 41.766 42.059 0.081 0.000 0.904 126 L HN 0.244 nan 8.230 nan 0.000 0.435 127 Y N 0.180 120.430 120.300 -0.082 0.000 2.490 127 Y HA 0.171 4.721 4.550 0.000 0.000 0.281 127 Y C 1.711 177.614 175.900 0.004 0.000 1.174 127 Y CA 0.319 58.355 58.100 -0.108 0.000 1.295 127 Y CB -0.248 38.113 38.460 -0.164 0.000 1.062 127 Y HN 0.272 nan 8.280 nan 0.000 0.522 128 G N 0.702 109.551 108.800 0.081 0.000 2.273 128 G HA2 -0.279 3.681 3.960 0.000 0.000 0.280 128 G HA3 -0.279 3.681 3.960 0.000 0.000 0.280 128 G C -0.049 174.898 174.900 0.077 0.000 1.047 128 G CA 0.211 45.351 45.100 0.066 0.000 0.869 128 G HN 0.124 nan 8.290 nan 0.000 0.502 129 V N -0.267 119.651 119.914 0.006 0.000 2.540 129 V HA 0.169 4.289 4.120 0.000 0.000 0.297 129 V C 1.360 177.431 176.094 -0.038 0.000 1.024 129 V CA 1.339 63.603 62.300 -0.059 0.000 1.105 129 V CB 1.198 32.849 31.823 -0.287 0.000 0.938 129 V HN 0.528 nan 8.190 nan 0.000 0.482 130 K N 3.065 123.452 120.400 -0.020 0.000 2.438 130 K HA 0.419 4.739 4.320 0.000 0.000 0.206 130 K C 0.564 177.159 176.600 -0.009 0.000 1.081 130 K CA 0.290 56.569 56.287 -0.012 0.000 1.053 130 K CB 1.361 33.858 32.500 -0.005 0.000 0.908 130 K HN 0.829 nan 8.250 nan 0.000 0.556 134 T N 0.501 115.121 114.554 0.110 0.000 2.886 134 T HA 0.715 5.065 4.350 0.000 0.000 0.292 134 T C -0.585 174.147 174.700 0.053 0.000 1.012 134 T CA -0.385 61.724 62.100 0.015 0.000 0.982 134 T CB 1.428 70.267 68.868 -0.048 0.000 1.018 134 T HN 0.722 nan 8.240 nan 0.000 0.451 135 S N 1.700 117.319 115.700 -0.135 0.000 2.599 135 S HA 0.888 5.358 4.470 0.000 0.000 0.287 135 S C -1.448 172.887 174.600 -0.442 0.000 1.105 135 S CA -0.873 57.170 58.200 -0.262 0.000 0.899 135 S CB 1.332 64.305 63.200 -0.378 0.000 1.100 135 S HN 0.464 nan 8.310 nan 0.000 0.482 136 F N 0.680 120.491 119.950 -0.232 0.000 2.539 136 F HA 0.560 5.087 4.527 0.000 0.000 0.318 136 F C -0.662 175.062 175.800 -0.126 0.000 1.135 136 F CA -0.877 57.087 58.000 -0.062 0.000 0.915 136 F CB 1.928 40.975 39.000 0.079 0.000 1.176 136 F HN 0.555 nan 8.300 nan 0.000 0.440 137 L N 5.288 126.621 121.223 0.184 0.000 2.275 137 L HA 0.639 4.979 4.340 0.000 0.000 0.288 137 L C -0.865 176.128 176.870 0.206 0.000 1.046 137 L CA -0.218 54.751 54.840 0.215 0.000 0.805 137 L CB 0.431 42.642 42.059 0.252 0.000 1.193 137 L HN 0.453 nan 8.230 nan 0.000 0.426 138 I N 3.828 124.501 120.570 0.171 0.000 2.509 138 I HA 0.328 4.498 4.170 0.000 0.000 0.293 138 I C -0.530 175.649 176.117 0.104 0.000 1.020 138 I CA -1.005 60.374 61.300 0.132 0.000 1.088 138 I CB 1.888 39.952 38.000 0.106 0.000 1.267 138 I HN 0.659 nan 8.210 nan 0.000 0.430 139 D N 4.545 124.995 120.400 0.084 0.000 2.371 139 D HA 0.139 4.779 4.640 0.000 0.000 0.242 139 D C 0.839 177.167 176.300 0.046 0.000 1.218 139 D CA -0.442 53.597 54.000 0.065 0.000 0.945 139 D CB 0.714 41.545 40.800 0.052 0.000 1.137 139 D HN 0.384 nan 8.370 nan 0.000 0.464 140 R N -0.420 120.103 120.500 0.039 0.000 2.249 140 R HA -0.071 4.269 4.340 0.000 0.000 0.230 140 R C 0.533 176.842 176.300 0.014 0.000 1.121 140 R CA 0.851 56.966 56.100 0.025 0.000 0.997 140 R CB -0.434 29.881 30.300 0.024 0.000 0.867 140 R HN 0.445 nan 8.270 nan 0.000 0.465 141 N N -0.031 118.678 118.700 0.016 0.000 2.276 141 N HA 0.045 4.785 4.740 0.000 0.000 0.212 141 N C 0.543 176.056 175.510 0.004 0.000 1.127 141 N CA 0.756 53.810 53.050 0.008 0.000 0.834 141 N CB 1.278 39.771 38.487 0.009 0.000 1.014 141 N HN 0.337 nan 8.380 nan 0.000 0.491 142 G N 1.144 109.949 108.800 0.008 0.000 2.198 142 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 142 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 142 G C -0.104 174.803 174.900 0.013 0.000 1.025 142 G CA 0.248 45.351 45.100 0.005 0.000 0.769 142 G HN 0.303 nan 8.290 nan 0.000 0.507 143 K N -0.287 120.130 120.400 0.027 0.000 2.207 143 K HA 0.583 4.903 4.320 0.000 0.000 0.255 143 K C 0.461 177.099 176.600 0.064 0.000 0.941 143 K CA -1.042 55.264 56.287 0.032 0.000 0.825 143 K CB 2.680 35.195 32.500 0.026 0.000 1.119 143 K HN 0.008 nan 8.250 nan 0.000 0.430 144 V N 4.202 124.161 119.914 0.075 0.000 2.673 144 V HA -0.048 4.072 4.120 0.000 0.000 0.303 144 V C 1.256 177.429 176.094 0.131 0.000 1.046 144 V CA 0.602 62.985 62.300 0.138 0.000 1.126 144 V CB 0.273 32.195 31.823 0.166 0.000 0.934 144 V HN 0.720 nan 8.190 nan 0.000 0.487 145 L N 5.054 126.371 121.223 0.156 0.000 2.609 145 L HA 0.401 4.741 4.340 0.000 0.000 0.230 145 L C -0.115 176.837 176.870 0.137 0.000 1.064 145 L CA 0.331 55.246 54.840 0.125 0.000 0.873 145 L CB 0.499 42.627 42.059 0.115 0.000 1.139 145 L HN 0.672 nan 8.230 nan 0.000 0.490 146 L N -3.395 117.938 121.223 0.184 0.000 2.866 146 L HA 0.477 4.817 4.340 0.000 0.000 0.262 146 L C -1.177 175.796 176.870 0.172 0.000 0.986 146 L CA -0.598 54.339 54.840 0.162 0.000 0.925 146 L CB 1.595 43.731 42.059 0.128 0.000 1.484 146 L HN -0.132 nan 8.230 nan 0.000 0.414 147 Q N 0.833 120.674 119.800 0.069 0.000 2.310 147 Q HA 0.513 4.853 4.340 0.000 0.000 0.270 147 Q C -1.776 174.169 176.000 -0.092 0.000 1.025 147 Q CA -0.653 55.035 55.803 -0.192 0.000 0.772 147 Q CB 1.300 29.946 28.738 -0.153 0.000 1.253 147 Q HN 0.894 nan 8.270 nan 0.000 0.450 148 H N 2.764 121.692 119.070 -0.236 0.000 2.587 148 H HA 0.499 5.055 4.556 0.000 0.000 0.325 148 H C -1.519 173.755 175.328 -0.090 0.000 1.012 148 H CA -0.434 55.558 56.048 -0.093 0.000 1.213 148 H CB 1.099 30.868 29.762 0.012 0.000 1.431 148 H HN 0.352 nan 8.280 nan 0.000 0.492 149 V N 5.456 125.061 119.914 -0.515 0.000 2.427 149 V HA 0.665 4.785 4.120 0.000 0.000 0.286 149 V C 0.886 176.719 176.094 -0.436 0.000 1.034 149 V CA 0.224 62.313 62.300 -0.351 0.000 0.893 149 V CB 0.735 32.438 31.823 -0.200 0.000 0.982 149 V HN 1.196 nan 8.190 nan 0.000 0.452 150 G N 3.504 112.203 108.800 -0.170 0.000 2.796 150 G HA2 -0.028 3.932 3.960 0.000 0.000 0.571 150 G HA3 -0.028 3.932 3.960 0.000 0.000 0.571 150 G C -1.139 173.854 174.900 0.155 0.000 1.370 150 G CA -0.078 45.006 45.100 -0.027 0.000 0.856 150 G HN 1.416 nan 8.290 nan 0.000 0.538 151 F N 1.135 121.110 119.950 0.041 0.000 2.749 151 F HA 0.670 5.197 4.527 0.000 0.000 0.339 151 F C -0.040 175.781 175.800 0.035 0.000 1.211 151 F CA -0.492 57.560 58.000 0.087 0.000 1.099 151 F CB 1.164 40.222 39.000 0.097 0.000 1.359 151 F HN 0.940 nan 8.300 nan 0.000 0.549 152 R N 4.647 124.842 120.500 -0.509 0.000 2.771 152 R HA 0.609 4.949 4.340 0.000 0.000 0.274 152 R C -2.789 173.160 176.300 -0.586 0.000 0.987 152 R CA -2.008 53.863 56.100 -0.381 0.000 0.908 152 R CB 1.462 31.660 30.300 -0.170 0.000 1.213 152 R HN 0.216 nan 8.270 nan 0.000 0.468 153 P HA -0.288 nan 4.420 nan 0.000 0.218 153 P C 1.066 178.180 177.300 -0.310 0.000 1.152 153 P CA 2.595 65.505 63.100 -0.317 0.000 0.857 153 P CB 0.055 31.666 31.700 -0.148 0.000 0.787 154 A N -0.961 121.710 122.820 -0.248 0.000 2.121 154 A HA -0.163 4.157 4.320 0.000 0.000 0.218 154 A C 1.807 179.250 177.584 -0.236 0.000 1.154 154 A CA 1.535 53.458 52.037 -0.189 0.000 0.679 154 A CB -0.893 18.032 19.000 -0.123 0.000 0.795 154 A HN 0.125 nan 8.150 nan 0.000 0.458 155 D N 0.002 120.177 120.400 -0.374 0.000 2.213 155 D HA -0.055 4.585 4.640 0.000 0.000 0.205 155 D C 1.712 177.714 176.300 -0.496 0.000 0.961 155 D CA 0.793 54.545 54.000 -0.414 0.000 0.853 155 D CB -0.184 40.332 40.800 -0.474 0.000 0.967 155 D HN 0.449 nan 8.370 nan 0.000 0.496 156 K N 1.030 121.050 120.400 -0.633 0.000 2.015 156 K HA -0.220 4.100 4.320 0.000 0.000 0.216 156 K C 2.062 178.574 176.600 -0.147 0.000 1.052 156 K CA 1.273 57.210 56.287 -0.583 0.000 0.937 156 K CB -0.138 32.063 32.500 -0.498 0.000 0.719 156 K HN 0.179 nan 8.250 nan 0.000 0.446 157 E N 0.639 120.780 120.200 -0.099 0.000 2.051 157 E HA -0.222 4.128 4.350 0.000 0.000 0.192 157 E C 2.041 178.628 176.600 -0.022 0.000 0.991 157 E CA 1.174 57.566 56.400 -0.014 0.000 0.799 157 E CB -0.066 29.619 29.700 -0.025 0.000 0.748 157 E HN 0.314 nan 8.360 nan 0.000 0.449 158 A N 1.605 124.379 122.820 -0.076 0.000 1.859 158 A HA -0.218 4.102 4.320 0.000 0.000 0.217 158 A C 2.344 179.898 177.584 -0.050 0.000 1.198 158 A CA 1.749 53.744 52.037 -0.069 0.000 0.629 158 A CB -1.020 17.919 19.000 -0.102 0.000 0.830 158 A HN 0.336 nan 8.150 nan 0.000 0.446 159 L N -1.043 120.127 121.223 -0.088 0.000 2.012 159 L HA -0.247 4.093 4.340 0.000 0.000 0.210 159 L C 2.731 179.679 176.870 0.129 0.000 1.073 159 L CA 1.998 56.849 54.840 0.018 0.000 0.748 159 L CB -0.586 41.470 42.059 -0.005 0.000 0.891 159 L HN 0.604 nan 8.230 nan 0.000 0.431 160 E N -0.527 119.795 120.200 0.203 0.000 2.153 160 E HA -0.243 4.107 4.350 0.000 0.000 0.194 160 E C 2.242 178.829 176.600 -0.021 0.000 0.988 160 E CA 0.950 57.433 56.400 0.139 0.000 0.811 160 E CB 0.195 30.038 29.700 0.238 0.000 0.746 160 E HN 0.445 nan 8.360 nan 0.000 0.466 161 Q N 0.019 119.819 119.800 -0.001 0.000 2.079 161 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 161 Q C 2.138 178.104 176.000 -0.057 0.000 0.974 161 Q CA 0.979 56.763 55.803 -0.031 0.000 0.840 161 Q CB -0.251 28.480 28.738 -0.012 0.000 0.898 161 Q HN 0.351 nan 8.270 nan 0.000 0.430 162 Q N 0.325 120.107 119.800 -0.030 0.000 2.124 162 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 162 Q C 2.282 178.246 176.000 -0.061 0.000 0.977 162 Q CA 0.897 56.691 55.803 -0.014 0.000 0.850 162 Q CB -0.236 28.523 28.738 0.036 0.000 0.901 162 Q HN 0.444 nan 8.270 nan 0.000 0.429 163 I N 0.199 120.686 120.570 -0.138 0.000 2.202 163 I HA -0.277 3.893 4.170 0.000 0.000 0.242 163 I C 2.282 178.118 176.117 -0.468 0.000 1.091 163 I CA 0.603 61.701 61.300 -0.336 0.000 1.368 163 I CB -0.292 37.328 38.000 -0.633 0.000 1.058 163 I HN 0.150 nan 8.210 nan 0.000 0.410 164 L N 1.252 122.186 121.223 -0.481 0.000 2.042 164 L HA -0.197 4.143 4.340 0.000 0.000 0.210 164 L C 2.578 179.328 176.870 -0.201 0.000 1.076 164 L CA 2.206 56.807 54.840 -0.399 0.000 0.749 164 L CB -0.822 41.110 42.059 -0.211 0.000 0.893 164 L HN 0.212 nan 8.230 nan 0.000 0.432 165 A N -0.652 122.091 122.820 -0.129 0.000 1.908 165 A HA -0.134 4.186 4.320 0.000 0.000 0.218 165 A C 2.387 179.938 177.584 -0.055 0.000 1.181 165 A CA 1.783 53.781 52.037 -0.066 0.000 0.627 165 A CB -1.150 17.828 19.000 -0.036 0.000 0.818 165 A HN 0.557 nan 8.150 nan 0.000 0.445 166 A N -1.273 121.508 122.820 -0.065 0.000 2.121 166 A HA 0.338 4.658 4.320 0.000 0.000 0.218 166 A C 1.105 178.669 177.584 -0.034 0.000 1.154 166 A CA 0.617 52.639 52.037 -0.025 0.000 0.679 166 A CB -0.312 18.694 19.000 0.010 0.000 0.795 166 A HN 0.451 nan 8.150 nan 0.000 0.458 167 L N 0.000 121.170 121.223 -0.089 0.000 2.949 167 L HA 0.000 4.340 4.340 0.000 0.000 0.249 167 L CA 0.000 54.801 54.840 -0.066 0.000 0.813 167 L CB 0.000 41.981 42.059 -0.129 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502