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 2b1l_1_B DATA FIRST_RESID 57 DATA SEQUENCE MQFYQADVLT QGKPVLLNVW ATWCPTCRAE HQYLNQLSAQ GIRVVGMNYK DATA SEQUENCE DDRQKAISWL KELGNPYALS LFDGDGMLGL DLGVYGAPET FLIDGNGIIR DATA SEQUENCE YRHAGDLNPR VWEEEIKPLW EKYSKEAAQ 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 57 M HA 0.000 nan 4.480 nan 0.000 0.227 57 M C 0.000 176.350 176.300 0.083 0.000 1.140 57 M CA 0.000 55.343 55.300 0.071 0.000 0.988 57 M CB 0.000 32.619 32.600 0.032 0.000 1.302 58 Q N 0.798 120.594 119.800 -0.006 0.000 2.315 58 Q HA 0.652 4.788 4.340 -0.340 0.000 0.273 58 Q C -2.109 173.724 176.000 -0.279 0.000 1.053 58 Q CA -0.180 55.581 55.803 -0.071 0.000 0.817 58 Q CB 1.909 30.556 28.738 -0.151 0.000 1.326 58 Q HN 0.272 nan 8.270 nan 0.000 0.423 59 F N 2.648 122.392 119.950 -0.344 0.000 2.480 59 F HA 0.562 4.884 4.527 -0.341 0.000 0.329 59 F C -0.782 174.740 175.800 -0.463 0.000 1.091 59 F CA -0.516 57.325 58.000 -0.264 0.000 0.972 59 F CB 1.302 40.234 39.000 -0.113 0.000 1.150 59 F HN 0.446 nan 8.300 nan 0.000 0.467 60 Y N 0.819 121.191 120.300 0.119 0.000 2.393 60 Y HA 0.415 4.760 4.550 -0.341 0.000 0.341 60 Y C -0.055 175.883 175.900 0.062 0.000 0.988 60 Y CA -1.217 56.925 58.100 0.069 0.000 1.078 60 Y CB 1.284 39.754 38.460 0.017 0.000 1.203 60 Y HN 0.506 nan 8.280 nan 0.000 0.453 61 Q N 1.192 121.099 119.800 0.178 0.000 2.421 61 Q HA 0.267 4.403 4.340 -0.340 0.000 0.255 61 Q C 0.862 176.921 176.000 0.098 0.000 1.013 61 Q CA 0.251 56.119 55.803 0.109 0.000 0.895 61 Q CB 0.937 29.721 28.738 0.077 0.000 1.271 61 Q HN 0.952 nan 8.270 nan 0.000 0.460 62 A N 2.555 125.409 122.820 0.057 0.000 1.933 62 A HA -0.226 3.890 4.320 -0.340 0.000 0.218 62 A C 1.619 179.218 177.584 0.026 0.000 1.175 62 A CA 1.866 53.921 52.037 0.029 0.000 0.628 62 A CB -0.476 18.529 19.000 0.008 0.000 0.814 62 A HN 0.968 nan 8.150 nan 0.000 0.444 63 D N 0.063 120.481 120.400 0.030 0.000 2.264 63 D HA -0.099 4.337 4.640 -0.340 0.000 0.208 63 D C 1.699 178.020 176.300 0.034 0.000 0.966 63 D CA 1.381 55.396 54.000 0.026 0.000 0.864 63 D CB -0.659 40.156 40.800 0.025 0.000 0.933 63 D HN 0.256 nan 8.370 nan 0.000 0.499 64 V N 0.464 120.410 119.914 0.053 0.000 2.407 64 V HA -0.221 3.695 4.120 -0.340 0.000 0.248 64 V C 2.583 178.693 176.094 0.026 0.000 1.055 64 V CA 1.105 63.441 62.300 0.060 0.000 1.049 64 V CB -0.398 31.497 31.823 0.121 0.000 0.662 64 V HN 0.118 nan 8.190 nan 0.000 0.455 65 L N 0.326 121.557 121.223 0.013 0.000 2.068 65 L HA -0.081 4.055 4.340 -0.340 0.000 0.204 65 L C 2.781 179.658 176.870 0.012 0.000 1.076 65 L CA 2.482 57.317 54.840 -0.008 0.000 0.753 65 L CB -1.188 40.856 42.059 -0.025 0.000 0.910 65 L HN 0.588 nan 8.230 nan 0.000 0.439 66 T N -4.313 110.248 114.554 0.013 0.000 2.937 66 T HA -0.112 4.034 4.350 -0.340 0.000 0.260 66 T C 1.119 175.828 174.700 0.015 0.000 1.051 66 T CA 0.556 62.665 62.100 0.014 0.000 1.141 66 T CB -0.209 68.658 68.868 -0.001 0.000 0.879 66 T HN 0.377 nan 8.240 nan 0.000 0.459 67 Q N 0.332 120.142 119.800 0.016 0.000 2.494 67 Q HA -0.192 3.944 4.340 -0.340 0.000 0.266 67 Q C 0.989 176.993 176.000 0.008 0.000 1.053 67 Q CA 0.456 56.269 55.803 0.017 0.000 1.029 67 Q CB -2.108 26.644 28.738 0.023 0.000 1.423 67 Q HN 1.078 nan 8.270 nan 0.000 0.516 68 G N -0.549 108.252 108.800 0.001 0.000 2.159 68 G HA2 -0.318 3.438 3.960 -0.340 0.000 0.256 68 G HA3 -0.318 3.438 3.960 -0.340 0.000 0.256 68 G C 0.001 174.889 174.900 -0.021 0.000 0.977 68 G CA 0.812 45.908 45.100 -0.007 0.000 0.652 68 G HN 0.274 nan 8.290 nan 0.000 0.531 69 K N 0.133 120.516 120.400 -0.029 0.000 2.466 69 K HA 0.544 4.660 4.320 -0.340 0.000 0.260 69 K C -2.770 173.770 176.600 -0.099 0.000 1.011 69 K CA -2.127 54.118 56.287 -0.069 0.000 0.871 69 K CB 2.776 35.238 32.500 -0.062 0.000 1.404 69 K HN -0.036 nan 8.250 nan 0.000 0.450 70 P HA 0.039 nan 4.420 nan 0.000 0.269 70 P C -0.895 176.360 177.300 -0.076 0.000 1.215 70 P CA -0.149 62.791 63.100 -0.266 0.000 0.780 70 P CB 0.912 32.231 31.700 -0.634 0.000 0.898 71 V N 3.383 123.395 119.914 0.163 0.000 3.120 71 V HA 0.397 4.313 4.120 -0.340 0.000 0.303 71 V C -1.163 175.156 176.094 0.375 0.000 1.238 71 V CA -1.068 61.435 62.300 0.339 0.000 1.008 71 V CB 2.236 34.158 31.823 0.165 0.000 1.064 71 V HN 0.299 nan 8.190 nan 0.000 0.434 72 L N 5.117 126.552 121.223 0.355 0.000 2.322 72 L HA 0.602 4.738 4.340 -0.340 0.000 0.279 72 L C -0.899 176.088 176.870 0.195 0.000 1.036 72 L CA -0.747 54.261 54.840 0.282 0.000 0.807 72 L CB 1.663 43.844 42.059 0.203 0.000 1.226 72 L HN 0.572 nan 8.230 nan 0.000 0.433 73 L N 4.372 125.720 121.223 0.209 0.000 2.319 73 L HA 0.409 4.545 4.340 -0.340 0.000 0.281 73 L C -0.554 176.445 176.870 0.215 0.000 1.005 73 L CA 0.069 54.991 54.840 0.137 0.000 0.828 73 L CB 1.222 43.312 42.059 0.051 0.000 1.227 73 L HN 0.537 nan 8.230 nan 0.000 0.415 74 N N 4.352 123.145 118.700 0.156 0.000 2.424 74 N HA 0.423 4.959 4.740 -0.340 0.000 0.271 74 N C -1.478 174.171 175.510 0.231 0.000 0.985 74 N CA -0.493 52.688 53.050 0.219 0.000 0.921 74 N CB 1.733 40.376 38.487 0.260 0.000 1.149 74 N HN 0.446 nan 8.380 nan 0.000 0.492 75 V N 5.661 125.725 119.914 0.249 0.000 2.333 75 V HA 0.482 4.398 4.120 -0.340 0.000 0.274 75 V C 0.006 176.214 176.094 0.189 0.000 1.028 75 V CA -0.626 61.780 62.300 0.177 0.000 0.851 75 V CB 0.179 32.094 31.823 0.153 0.000 1.000 75 V HN 0.590 nan 8.190 nan 0.000 0.456 76 W N 3.675 124.914 121.300 -0.103 0.000 3.060 76 W HA 0.958 5.407 4.660 -0.351 0.000 0.346 76 W C -0.864 175.433 176.519 -0.369 0.000 1.194 76 W CA -1.339 55.886 57.345 -0.199 0.000 1.105 76 W CB 1.823 31.212 29.460 -0.118 0.000 1.487 76 W HN 0.687 nan 8.180 nan 0.000 0.592 77 A N 0.535 123.021 122.820 -0.557 0.000 2.594 77 A HA 0.480 4.596 4.320 -0.340 0.000 0.296 77 A C 0.388 177.423 177.584 -0.915 0.000 1.061 77 A CA 0.119 51.505 52.037 -1.085 0.000 0.689 77 A CB 0.900 18.830 19.000 -1.784 0.000 1.280 77 A HN 0.881 nan 8.150 nan 0.000 0.406 78 T N -1.658 112.375 114.554 -0.868 0.000 2.995 78 T HA -0.103 4.044 4.350 -0.340 0.000 0.269 78 T C 1.346 175.953 174.700 -0.156 0.000 1.091 78 T CA 1.769 63.477 62.100 -0.652 0.000 1.128 78 T CB -0.460 68.236 68.868 -0.287 0.000 0.891 78 T HN 1.002 nan 8.240 nan 0.000 0.492 79 W N 0.969 122.250 121.300 -0.031 0.000 2.905 79 W HA 0.313 4.766 4.660 -0.344 0.000 0.251 79 W C 0.799 177.359 176.519 0.068 0.000 1.305 79 W CA -0.801 56.566 57.345 0.035 0.000 1.465 79 W CB -1.138 28.326 29.460 0.006 0.000 1.122 79 W HN 0.277 nan 8.180 nan 0.000 0.659 80 C N 5.399 124.656 119.300 -0.072 0.000 2.555 80 C HA 0.211 4.467 4.460 -0.340 0.000 0.385 80 C C -0.197 174.898 174.990 0.175 0.000 1.296 80 C CA -1.616 57.440 59.018 0.063 0.000 1.757 80 C CB 0.297 27.854 27.740 -0.306 0.000 2.445 80 C HN -0.012 nan 8.230 nan 0.000 0.571 81 P HA -0.138 nan 4.420 nan 0.000 0.216 81 P C 1.549 178.951 177.300 0.171 0.000 1.153 81 P CA 2.712 65.926 63.100 0.190 0.000 0.858 81 P CB -0.005 31.794 31.700 0.165 0.000 0.789 82 T N -5.694 108.955 114.554 0.158 0.000 3.107 82 T HA 0.032 4.178 4.350 -0.340 0.000 0.249 82 T C 1.646 176.454 174.700 0.180 0.000 1.096 82 T CA 0.158 62.345 62.100 0.145 0.000 1.012 82 T CB -1.459 67.483 68.868 0.123 0.000 0.977 82 T HN 0.048 nan 8.240 nan 0.000 0.527 83 C N 1.319 120.756 119.300 0.229 0.000 2.432 83 C HA 0.178 4.434 4.460 -0.340 0.000 0.282 83 C C 2.878 178.156 174.990 0.480 0.000 1.388 83 C CA 0.454 59.663 59.018 0.318 0.000 1.777 83 C CB -1.100 26.798 27.740 0.263 0.000 1.882 83 C HN 0.625 nan 8.230 nan 0.000 0.520 84 R N 2.082 122.832 120.500 0.416 0.000 2.070 84 R HA -0.053 4.083 4.340 -0.340 0.000 0.232 84 R C 2.207 178.559 176.300 0.088 0.000 1.138 84 R CA 2.245 58.438 56.100 0.154 0.000 0.936 84 R CB -0.805 29.506 30.300 0.019 0.000 0.839 84 R HN 0.365 nan 8.270 nan 0.000 0.429 85 A N 0.559 123.434 122.820 0.092 0.000 1.902 85 A HA -0.213 3.903 4.320 -0.340 0.000 0.217 85 A C 2.152 179.795 177.584 0.098 0.000 1.181 85 A CA 1.792 53.867 52.037 0.062 0.000 0.623 85 A CB -0.767 18.261 19.000 0.046 0.000 0.818 85 A HN 0.654 nan 8.150 nan 0.000 0.443 86 E N -1.073 119.212 120.200 0.141 0.000 2.077 86 E HA -0.311 3.835 4.350 -0.340 0.000 0.193 86 E C 1.837 178.505 176.600 0.114 0.000 0.989 86 E CA 1.533 58.025 56.400 0.154 0.000 0.800 86 E CB -0.313 29.489 29.700 0.170 0.000 0.746 86 E HN 0.797 nan 8.360 nan 0.000 0.452 87 H N 0.446 119.534 119.070 0.031 0.000 2.289 87 H HA -0.149 4.203 4.556 -0.341 0.000 0.296 87 H C 2.189 177.427 175.328 -0.150 0.000 1.091 87 H CA 2.633 58.632 56.048 -0.082 0.000 1.274 87 H CB 0.000 29.755 29.762 -0.012 0.000 1.364 87 H HN 0.224 nan 8.280 nan 0.000 0.490 88 Q N -1.263 118.542 119.800 0.008 0.000 2.135 88 Q HA -0.222 3.914 4.340 -0.340 0.000 0.204 88 Q C 1.951 177.903 176.000 -0.081 0.000 0.981 88 Q CA 1.649 57.417 55.803 -0.058 0.000 0.856 88 Q CB -0.296 28.430 28.738 -0.020 0.000 0.902 88 Q HN 0.564 nan 8.270 nan 0.000 0.425 89 Y N 1.085 121.289 120.300 -0.161 0.000 2.242 89 Y HA -0.144 4.198 4.550 -0.346 0.000 0.291 89 Y C 1.684 177.417 175.900 -0.279 0.000 1.137 89 Y CA 1.084 59.072 58.100 -0.188 0.000 1.181 89 Y CB -0.152 38.223 38.460 -0.142 0.000 0.989 89 Y HN 0.018 nan 8.280 nan 0.000 0.527 90 L N -0.086 120.880 121.223 -0.429 0.000 2.131 90 L HA -0.258 3.878 4.340 -0.340 0.000 0.210 90 L C 2.031 178.543 176.870 -0.596 0.000 1.092 90 L CA 1.722 56.207 54.840 -0.592 0.000 0.759 90 L CB -0.679 41.051 42.059 -0.548 0.000 0.903 90 L HN 0.290 nan 8.230 nan 0.000 0.435 91 N N -0.710 117.679 118.700 -0.517 0.000 2.149 91 N HA -0.229 4.307 4.740 -0.340 0.000 0.188 91 N C 1.874 177.163 175.510 -0.369 0.000 1.019 91 N CA 1.048 53.846 53.050 -0.420 0.000 0.857 91 N CB -0.002 38.294 38.487 -0.320 0.000 0.997 91 N HN 0.423 nan 8.380 nan 0.000 0.426 92 Q N 0.620 120.183 119.800 -0.395 0.000 1.990 92 Q HA -0.095 4.041 4.340 -0.340 0.000 0.200 92 Q C 2.214 177.939 176.000 -0.460 0.000 0.980 92 Q CA 1.029 56.611 55.803 -0.368 0.000 0.832 92 Q CB -0.153 28.378 28.738 -0.343 0.000 0.897 92 Q HN 0.399 nan 8.270 nan 0.000 0.427 93 L N 0.201 121.004 121.223 -0.700 0.000 2.042 93 L HA -0.227 3.909 4.340 -0.340 0.000 0.210 93 L C 2.676 179.229 176.870 -0.527 0.000 1.076 93 L CA 1.038 55.429 54.840 -0.748 0.000 0.749 93 L CB -0.548 40.864 42.059 -1.078 0.000 0.893 93 L HN 0.239 nan 8.230 nan 0.000 0.432 94 S N -0.271 115.151 115.700 -0.463 0.000 2.370 94 S HA -0.202 4.064 4.470 -0.340 0.000 0.226 94 S C 2.110 176.564 174.600 -0.243 0.000 1.033 94 S CA 1.307 59.308 58.200 -0.332 0.000 1.011 94 S CB -0.117 62.884 63.200 -0.331 0.000 0.852 94 S HN 0.457 nan 8.310 nan 0.000 0.457 95 A N 0.615 123.291 122.820 -0.241 0.000 2.019 95 A HA -0.074 4.042 4.320 -0.340 0.000 0.219 95 A C 2.003 179.500 177.584 -0.146 0.000 1.164 95 A CA 1.355 53.290 52.037 -0.171 0.000 0.644 95 A CB -0.542 18.360 19.000 -0.162 0.000 0.805 95 A HN 0.733 nan 8.150 nan 0.000 0.449 96 Q N -1.688 118.000 119.800 -0.187 0.000 2.482 96 Q HA 0.214 4.350 4.340 -0.340 0.000 0.209 96 Q C 1.110 177.053 176.000 -0.096 0.000 0.961 96 Q CA 0.432 56.149 55.803 -0.142 0.000 0.945 96 Q CB 0.067 28.693 28.738 -0.186 0.000 1.012 96 Q HN 0.881 nan 8.270 nan 0.000 0.515 97 G N 0.612 109.351 108.800 -0.101 0.000 2.163 97 G HA2 -0.175 3.581 3.960 -0.340 0.000 0.213 97 G HA3 -0.175 3.581 3.960 -0.340 0.000 0.213 97 G C 0.028 174.929 174.900 0.001 0.000 0.991 97 G CA -0.540 44.544 45.100 -0.026 0.000 0.653 97 G HN 0.203 nan 8.290 nan 0.000 0.518 98 I N 1.493 121.971 120.570 -0.154 0.000 2.396 98 I HA 0.295 4.261 4.170 -0.340 0.000 0.289 98 I C 1.079 177.130 176.117 -0.110 0.000 1.056 98 I CA -0.634 60.512 61.300 -0.257 0.000 1.365 98 I CB 0.963 38.540 38.000 -0.705 0.000 1.407 98 I HN 0.222 nan 8.210 nan 0.000 0.509 99 R N 5.775 126.358 120.500 0.138 0.000 2.347 99 R HA 0.491 4.627 4.340 -0.340 0.000 0.304 99 R C -1.310 175.053 176.300 0.104 0.000 1.072 99 R CA -0.217 55.959 56.100 0.127 0.000 0.980 99 R CB 0.694 31.114 30.300 0.200 0.000 0.986 99 R HN 0.468 nan 8.270 nan 0.000 0.448 100 V N 5.263 125.208 119.914 0.052 0.000 2.588 100 V HA 0.360 4.276 4.120 -0.340 0.000 0.304 100 V C -0.456 175.751 176.094 0.187 0.000 1.042 100 V CA -0.903 61.460 62.300 0.105 0.000 0.877 100 V CB 1.955 33.805 31.823 0.045 0.000 0.996 100 V HN 0.489 nan 8.190 nan 0.000 0.425 101 V N 2.984 122.968 119.914 0.118 0.000 2.483 101 V HA 0.817 4.733 4.120 -0.340 0.000 0.295 101 V C 0.678 176.630 176.094 -0.238 0.000 1.035 101 V CA -0.173 62.113 62.300 -0.024 0.000 0.896 101 V CB 1.916 33.700 31.823 -0.066 0.000 0.986 101 V HN 1.012 nan 8.190 nan 0.000 0.447 102 G N 3.634 112.022 108.800 -0.687 0.000 2.416 102 G HA2 0.636 4.392 3.960 -0.340 0.000 0.329 102 G HA3 0.636 4.392 3.960 -0.340 0.000 0.329 102 G C -0.978 173.634 174.900 -0.481 0.000 1.173 102 G CA -0.617 43.812 45.100 -1.118 0.000 0.929 102 G HN 0.562 nan 8.290 nan 0.000 0.475 103 M N 2.716 122.181 119.600 -0.224 0.000 2.022 103 M HA 0.314 4.590 4.480 -0.340 0.000 0.298 103 M C -0.594 175.478 176.300 -0.381 0.000 0.909 103 M CA -1.137 54.022 55.300 -0.235 0.000 0.914 103 M CB 0.874 33.412 32.600 -0.103 0.000 1.486 103 M HN 0.537 nan 8.290 nan 0.000 0.415 104 N N 3.286 121.585 118.700 -0.669 0.000 2.475 104 N HA 0.050 4.586 4.740 -0.340 0.000 0.267 104 N C -1.869 173.376 175.510 -0.441 0.000 1.169 104 N CA 0.175 52.605 53.050 -1.033 0.000 0.947 104 N CB 0.541 38.465 38.487 -0.939 0.000 1.061 104 N HN 0.714 nan 8.380 nan 0.000 0.466 105 Y N 4.059 124.026 120.300 -0.555 0.000 2.341 105 Y HA 0.188 4.546 4.550 -0.319 0.000 0.338 105 Y C -0.133 175.728 175.900 -0.064 0.000 0.965 105 Y CA -0.655 57.308 58.100 -0.229 0.000 1.108 105 Y CB 0.796 39.174 38.460 -0.137 0.000 1.180 105 Y HN 0.496 nan 8.280 nan 0.000 0.458 106 K N 3.154 123.290 120.400 -0.440 0.000 3.356 106 K HA -0.266 3.850 4.320 -0.340 0.000 0.270 106 K C -1.053 175.614 176.600 0.110 0.000 0.901 106 K CA 1.172 57.325 56.287 -0.224 0.000 0.688 106 K CB -1.073 31.262 32.500 -0.275 0.000 1.460 106 K HN 0.782 nan 8.250 nan 0.000 0.458 107 D N -0.107 120.283 120.400 -0.016 0.000 2.585 107 D HA 0.294 4.730 4.640 -0.340 0.000 0.254 107 D C -1.105 175.182 176.300 -0.022 0.000 1.067 107 D CA -0.585 53.414 54.000 -0.001 0.000 1.090 107 D CB 1.268 41.914 40.800 -0.256 0.000 1.408 107 D HN 0.076 nan 8.370 nan 0.000 0.554 108 D N 0.806 121.200 120.400 -0.010 0.000 2.280 108 D HA 0.138 4.574 4.640 -0.340 0.000 0.236 108 D C 1.213 177.501 176.300 -0.020 0.000 1.082 108 D CA -0.330 53.664 54.000 -0.010 0.000 0.834 108 D CB 1.024 41.832 40.800 0.013 0.000 1.100 108 D HN 0.186 nan 8.370 nan 0.000 0.486 109 R N 2.833 123.305 120.500 -0.046 0.000 2.168 109 R HA -0.276 3.860 4.340 -0.340 0.000 0.242 109 R C 1.805 178.068 176.300 -0.062 0.000 1.123 109 R CA 1.762 57.796 56.100 -0.111 0.000 0.928 109 R CB -1.036 29.138 30.300 -0.210 0.000 0.873 109 R HN 0.565 nan 8.270 nan 0.000 0.434 110 Q N 1.187 120.963 119.800 -0.040 0.000 2.047 110 Q HA -0.204 3.932 4.340 -0.340 0.000 0.211 110 Q C 1.855 177.892 176.000 0.062 0.000 1.005 110 Q CA 2.360 58.165 55.803 0.003 0.000 0.866 110 Q CB -0.235 28.509 28.738 0.009 0.000 0.938 110 Q HN 0.362 nan 8.270 nan 0.000 0.414 111 K N -0.594 119.850 120.400 0.073 0.000 2.147 111 K HA -0.096 4.020 4.320 -0.340 0.000 0.205 111 K C 2.049 178.767 176.600 0.197 0.000 1.049 111 K CA 1.021 57.386 56.287 0.130 0.000 0.936 111 K CB -0.281 32.284 32.500 0.108 0.000 0.722 111 K HN 0.360 nan 8.250 nan 0.000 0.446 112 A N 1.574 124.482 122.820 0.146 0.000 1.873 112 A HA -0.138 3.978 4.320 -0.340 0.000 0.215 112 A C 2.104 179.957 177.584 0.448 0.000 1.186 112 A CA 1.199 53.393 52.037 0.262 0.000 0.616 112 A CB -0.526 18.619 19.000 0.241 0.000 0.823 112 A HN 0.152 nan 8.150 nan 0.000 0.442 113 I N -0.650 120.102 120.570 0.303 0.000 2.179 113 I HA -0.242 3.724 4.170 -0.340 0.000 0.242 113 I C 2.862 179.132 176.117 0.254 0.000 1.088 113 I CA 1.615 63.073 61.300 0.263 0.000 1.357 113 I CB -0.413 37.649 38.000 0.104 0.000 1.051 113 I HN 0.433 nan 8.210 nan 0.000 0.409 114 S N 0.768 116.597 115.700 0.215 0.000 2.359 114 S HA -0.258 4.008 4.470 -0.340 0.000 0.224 114 S C 1.978 176.716 174.600 0.231 0.000 1.035 114 S CA 1.440 59.750 58.200 0.182 0.000 1.018 114 S CB -0.560 62.731 63.200 0.153 0.000 0.876 114 S HN 0.612 nan 8.310 nan 0.000 0.448 115 W N 1.819 123.168 121.300 0.083 0.000 2.321 115 W HA -0.148 4.309 4.660 -0.339 0.000 0.306 115 W C 1.669 178.155 176.519 -0.055 0.000 1.217 115 W CA 1.354 58.706 57.345 0.012 0.000 1.257 115 W CB -0.785 28.738 29.460 0.105 0.000 1.145 115 W HN 0.388 nan 8.180 nan 0.000 0.509 116 L N 0.538 122.022 121.223 0.436 0.000 2.217 116 L HA -0.176 3.960 4.340 -0.340 0.000 0.211 116 L C 2.624 179.606 176.870 0.187 0.000 1.107 116 L CA 1.444 56.486 54.840 0.337 0.000 0.783 116 L CB -0.823 41.486 42.059 0.416 0.000 0.919 116 L HN -0.102 nan 8.230 nan 0.000 0.442 117 K N 0.825 121.315 120.400 0.149 0.000 1.991 117 K HA -0.192 3.924 4.320 -0.340 0.000 0.207 117 K C 2.055 178.676 176.600 0.035 0.000 1.045 117 K CA 1.621 57.961 56.287 0.087 0.000 0.937 117 K CB 0.041 32.589 32.500 0.081 0.000 0.720 117 K HN 0.453 nan 8.250 nan 0.000 0.438 118 E N 0.468 120.671 120.200 0.004 0.000 2.015 118 E HA -0.207 3.939 4.350 -0.340 0.000 0.191 118 E C 2.019 178.573 176.600 -0.077 0.000 0.991 118 E CA 1.062 57.436 56.400 -0.044 0.000 0.802 118 E CB -0.411 29.247 29.700 -0.070 0.000 0.759 118 E HN 0.118 nan 8.360 nan 0.000 0.447 119 L N 0.522 121.659 121.223 -0.143 0.000 2.201 119 L HA 0.129 4.265 4.340 -0.340 0.000 0.212 119 L C 1.186 178.061 176.870 0.007 0.000 1.105 119 L CA 1.638 56.395 54.840 -0.137 0.000 0.775 119 L CB -0.722 41.110 42.059 -0.377 0.000 0.913 119 L HN 0.519 nan 8.230 nan 0.000 0.440 120 G N -0.722 108.111 108.800 0.056 0.000 2.587 120 G HA2 -0.165 3.591 3.960 -0.340 0.000 0.686 120 G HA3 -0.165 3.591 3.960 -0.340 0.000 0.686 120 G C -0.811 174.136 174.900 0.080 0.000 1.236 120 G CA -0.718 44.403 45.100 0.035 0.000 0.820 120 G HN 0.085 nan 8.290 nan 0.000 0.645 121 N N 1.357 120.050 118.700 -0.013 0.000 2.511 121 N HA 0.525 5.061 4.740 -0.340 0.000 0.249 121 N C -1.034 174.332 175.510 -0.241 0.000 0.971 121 N CA -1.773 51.244 53.050 -0.055 0.000 0.938 121 N CB 1.976 40.501 38.487 0.063 0.000 1.131 121 N HN 0.334 nan 8.380 nan 0.000 0.505 122 P HA 0.062 nan 4.420 nan 0.000 0.255 122 P C -0.501 176.493 177.300 -0.509 0.000 1.248 122 P CA 0.215 62.950 63.100 -0.609 0.000 0.807 122 P CB 0.112 31.289 31.700 -0.873 0.000 1.150 123 Y N -0.047 120.166 120.300 -0.144 0.000 2.313 123 Y HA 0.422 4.767 4.550 -0.342 0.000 0.332 123 Y C 1.958 177.817 175.900 -0.067 0.000 1.071 123 Y CA -0.910 57.128 58.100 -0.103 0.000 1.169 123 Y CB 1.051 39.463 38.460 -0.081 0.000 1.192 123 Y HN -0.137 nan 8.280 nan 0.000 0.487 124 A N 3.256 126.138 122.820 0.104 0.000 1.930 124 A HA -0.030 4.086 4.320 -0.340 0.000 0.217 124 A C 0.182 177.786 177.584 0.033 0.000 1.175 124 A CA 1.137 53.201 52.037 0.046 0.000 0.627 124 A CB -0.042 18.978 19.000 0.033 0.000 0.815 124 A HN 0.577 nan 8.150 nan 0.000 0.443 125 L N -1.185 120.047 121.223 0.015 0.000 2.436 125 L HA 0.637 4.773 4.340 -0.340 0.000 0.268 125 L C -0.656 176.151 176.870 -0.104 0.000 0.974 125 L CA -0.189 54.605 54.840 -0.076 0.000 0.826 125 L CB 2.139 44.085 42.059 -0.188 0.000 1.291 125 L HN -0.060 nan 8.230 nan 0.000 0.406 126 S N 5.343 120.987 115.700 -0.093 0.000 2.498 126 S HA 0.780 5.046 4.470 -0.340 0.000 0.317 126 S C -0.818 173.593 174.600 -0.316 0.000 1.090 126 S CA -0.607 57.479 58.200 -0.189 0.000 1.089 126 S CB 0.335 63.547 63.200 0.020 0.000 0.997 126 S HN 0.605 nan 8.310 nan 0.000 0.470 127 L N 4.364 125.295 121.223 -0.487 0.000 2.322 127 L HA 0.745 4.881 4.340 -0.340 0.000 0.269 127 L C -0.972 175.477 176.870 -0.701 0.000 1.012 127 L CA -0.814 53.798 54.840 -0.381 0.000 0.815 127 L CB 1.348 43.268 42.059 -0.233 0.000 1.295 127 L HN 0.567 nan 8.230 nan 0.000 0.438 128 F N -1.777 118.139 119.950 -0.057 0.000 2.691 128 F HA 0.343 4.670 4.527 -0.333 0.000 0.334 128 F C 0.099 175.846 175.800 -0.089 0.000 1.107 128 F CA -1.059 56.884 58.000 -0.095 0.000 0.991 128 F CB 0.729 39.686 39.000 -0.072 0.000 1.400 128 F HN 0.339 nan 8.300 nan 0.000 0.503 129 D N 0.699 121.158 120.400 0.099 0.000 2.493 129 D HA 0.343 4.779 4.640 -0.340 0.000 0.240 129 D C 0.962 177.270 176.300 0.014 0.000 1.142 129 D CA 1.989 55.991 54.000 0.004 0.000 0.872 129 D CB 0.901 41.671 40.800 -0.050 0.000 1.173 129 D HN 0.815 nan 8.370 nan 0.000 0.467 130 G N 3.238 112.026 108.800 -0.021 0.000 2.424 130 G HA2 -0.212 3.544 3.960 -0.340 0.000 0.207 130 G HA3 -0.212 3.544 3.960 -0.340 0.000 0.207 130 G C 0.105 174.923 174.900 -0.137 0.000 1.061 130 G CA -0.338 44.742 45.100 -0.033 0.000 0.657 130 G HN 0.518 nan 8.290 nan 0.000 0.508 131 D N 1.558 121.885 120.400 -0.122 0.000 2.357 131 D HA 0.542 4.978 4.640 -0.340 0.000 0.242 131 D C 0.763 176.789 176.300 -0.458 0.000 1.153 131 D CA 1.287 55.140 54.000 -0.246 0.000 0.918 131 D CB 1.256 42.076 40.800 0.032 0.000 1.181 131 D HN 0.814 nan 8.370 nan 0.000 0.435 132 G N -0.510 107.810 108.800 -0.800 0.000 2.682 132 G HA2 0.577 4.333 3.960 -0.340 0.000 0.290 132 G HA3 0.577 4.333 3.960 -0.340 0.000 0.290 132 G C -1.228 173.542 174.900 -0.216 0.000 1.425 132 G CA -0.728 43.990 45.100 -0.637 0.000 0.807 132 G HN 0.281 nan 8.290 nan 0.000 0.482 133 M N -0.182 119.426 119.600 0.013 0.000 2.598 133 M HA 0.615 4.891 4.480 -0.340 0.000 0.317 133 M C -0.647 175.764 176.300 0.185 0.000 1.179 133 M CA -0.392 54.975 55.300 0.111 0.000 0.936 133 M CB 2.460 35.064 32.600 0.007 0.000 1.713 133 M HN 0.213 nan 8.290 nan 0.000 0.460 134 L N 1.054 122.370 121.223 0.155 0.000 2.341 134 L HA 0.732 4.868 4.340 -0.340 0.000 0.278 134 L C 0.775 177.677 176.870 0.053 0.000 1.005 134 L CA -0.613 54.294 54.840 0.111 0.000 0.818 134 L CB 1.687 43.805 42.059 0.098 0.000 1.259 134 L HN 1.015 nan 8.230 nan 0.000 0.418 135 G N 3.153 111.971 108.800 0.030 0.000 2.141 135 G HA2 -0.246 3.510 3.960 -0.340 0.000 0.242 135 G HA3 -0.246 3.510 3.960 -0.340 0.000 0.242 135 G C -0.483 174.412 174.900 -0.008 0.000 0.982 135 G CA -0.041 45.065 45.100 0.010 0.000 0.662 135 G HN 0.495 nan 8.290 nan 0.000 0.527 136 L N 0.868 122.079 121.223 -0.019 0.000 2.446 136 L HA 0.532 4.668 4.340 -0.340 0.000 0.268 136 L C -1.545 175.275 176.870 -0.085 0.000 0.975 136 L CA -0.863 53.940 54.840 -0.062 0.000 0.848 136 L CB 1.736 43.741 42.059 -0.091 0.000 1.225 136 L HN 0.089 nan 8.230 nan 0.000 0.410 137 D N 4.758 125.111 120.400 -0.078 0.000 2.373 137 D HA 0.276 4.712 4.640 -0.340 0.000 0.227 137 D C 0.542 176.768 176.300 -0.123 0.000 1.091 137 D CA -0.184 53.774 54.000 -0.071 0.000 0.840 137 D CB 1.445 42.233 40.800 -0.020 0.000 1.060 137 D HN 0.511 nan 8.370 nan 0.000 0.502 138 L N 3.095 124.189 121.223 -0.215 0.000 2.592 138 L HA 0.281 4.417 4.340 -0.340 0.000 0.227 138 L C 1.659 178.526 176.870 -0.004 0.000 1.127 138 L CA 0.150 54.795 54.840 -0.325 0.000 0.884 138 L CB -0.625 40.895 42.059 -0.899 0.000 1.065 138 L HN 0.674 nan 8.230 nan 0.000 0.457 139 G N 0.577 109.416 108.800 0.067 0.000 2.566 139 G HA2 -0.308 3.448 3.960 -0.340 0.000 0.280 139 G HA3 -0.308 3.448 3.960 -0.340 0.000 0.280 139 G C -0.045 175.006 174.900 0.252 0.000 1.225 139 G CA -0.232 44.952 45.100 0.140 0.000 0.966 139 G HN -0.045 nan 8.290 nan 0.000 0.560 140 V N 2.036 122.071 119.914 0.201 0.000 2.405 140 V HA 0.568 4.484 4.120 -0.340 0.000 0.264 140 V C 0.180 176.418 176.094 0.240 0.000 1.048 140 V CA 0.879 63.280 62.300 0.169 0.000 0.966 140 V CB -0.552 31.323 31.823 0.086 0.000 1.015 140 V HN 1.154 nan 8.190 nan 0.000 0.477 141 Y N 2.770 123.107 120.300 0.062 0.000 2.677 141 Y HA 1.014 5.356 4.550 -0.347 0.000 0.334 141 Y C -0.042 175.786 175.900 -0.120 0.000 1.154 141 Y CA -1.034 57.100 58.100 0.057 0.000 1.070 141 Y CB 1.859 40.429 38.460 0.183 0.000 1.294 141 Y HN 0.784 nan 8.280 nan 0.000 0.475 142 G N -0.247 108.340 108.800 -0.355 0.000 2.328 142 G HA2 0.597 4.353 3.960 -0.340 0.000 0.295 142 G HA3 0.597 4.353 3.960 -0.340 0.000 0.295 142 G C -1.813 172.811 174.900 -0.461 0.000 1.413 142 G CA -0.520 44.016 45.100 -0.940 0.000 0.817 142 G HN 1.180 nan 8.290 nan 0.000 0.546 143 A N 0.733 123.270 122.820 -0.472 0.000 2.407 143 A HA 0.752 4.868 4.320 -0.340 0.000 0.248 143 A C -1.933 175.693 177.584 0.069 0.000 1.082 143 A CA -0.842 51.145 52.037 -0.084 0.000 0.785 143 A CB 0.057 19.014 19.000 -0.071 0.000 1.020 143 A HN 0.559 nan 8.150 nan 0.000 0.489 144 P HA 0.526 nan 4.420 nan 0.000 0.300 144 P C -1.051 176.263 177.300 0.024 0.000 1.356 144 P CA -0.153 62.974 63.100 0.045 0.000 0.823 144 P CB 1.355 33.099 31.700 0.073 0.000 0.934 145 E N 0.925 121.156 120.200 0.051 0.000 2.383 145 E HA 0.540 4.686 4.350 -0.340 0.000 0.275 145 E C -1.027 175.624 176.600 0.085 0.000 0.918 145 E CA -0.690 55.708 56.400 -0.005 0.000 0.764 145 E CB 2.271 31.936 29.700 -0.059 0.000 1.252 145 E HN 0.235 nan 8.360 nan 0.000 0.449 146 T N 1.667 116.226 114.554 0.008 0.000 2.879 146 T HA 0.515 4.661 4.350 -0.340 0.000 0.290 146 T C -1.284 173.420 174.700 0.007 0.000 0.993 146 T CA -0.575 61.610 62.100 0.143 0.000 0.975 146 T CB 0.349 69.351 68.868 0.223 0.000 0.981 146 T HN 0.184 nan 8.240 nan 0.000 0.439 147 F N 2.225 122.245 119.950 0.117 0.000 2.492 147 F HA 0.699 5.153 4.527 -0.122 0.000 0.327 147 F C -0.220 175.677 175.800 0.162 0.000 1.079 147 F CA -1.334 56.726 58.000 0.100 0.000 0.967 147 F CB 1.415 40.428 39.000 0.021 0.000 1.169 147 F HN 0.288 nan 8.300 nan 0.000 0.472 148 L N 4.670 126.115 121.223 0.369 0.000 2.287 148 L HA 0.650 4.786 4.340 -0.340 0.000 0.287 148 L C -1.070 175.929 176.870 0.215 0.000 1.022 148 L CA -0.407 54.633 54.840 0.333 0.000 0.814 148 L CB 0.587 42.866 42.059 0.366 0.000 1.217 148 L HN 0.456 nan 8.230 nan 0.000 0.420 149 I N 4.425 125.087 120.570 0.154 0.000 2.433 149 I HA 0.363 4.329 4.170 -0.340 0.000 0.292 149 I C -0.531 175.564 176.117 -0.037 0.000 1.001 149 I CA -0.900 60.423 61.300 0.038 0.000 1.119 149 I CB 1.743 39.760 38.000 0.028 0.000 1.289 149 I HN 0.654 nan 8.210 nan 0.000 0.438 150 D N 4.247 124.559 120.400 -0.147 0.000 2.411 150 D HA 0.134 4.570 4.640 -0.340 0.000 0.251 150 D C 1.394 177.633 176.300 -0.102 0.000 1.201 150 D CA -0.564 53.320 54.000 -0.193 0.000 0.996 150 D CB 0.788 41.347 40.800 -0.402 0.000 1.101 150 D HN 0.607 nan 8.370 nan 0.000 0.504 151 G N -0.545 108.208 108.800 -0.077 0.000 2.516 151 G HA2 -0.272 3.484 3.960 -0.340 0.000 0.221 151 G HA3 -0.272 3.484 3.960 -0.340 0.000 0.221 151 G C 0.952 175.832 174.900 -0.033 0.000 1.107 151 G CA 0.314 45.386 45.100 -0.047 0.000 0.747 151 G HN 0.527 nan 8.290 nan 0.000 0.567 152 N N 0.267 118.943 118.700 -0.040 0.000 2.270 152 N HA 0.129 4.665 4.740 -0.340 0.000 0.198 152 N C 1.592 177.082 175.510 -0.034 0.000 1.117 152 N CA 0.779 53.812 53.050 -0.029 0.000 0.845 152 N CB 0.586 39.060 38.487 -0.021 0.000 0.980 152 N HN 0.372 nan 8.380 nan 0.000 0.486 153 G N 1.088 109.862 108.800 -0.044 0.000 2.143 153 G HA2 -0.259 3.497 3.960 -0.340 0.000 0.249 153 G HA3 -0.259 3.497 3.960 -0.340 0.000 0.249 153 G C 0.007 174.877 174.900 -0.050 0.000 0.981 153 G CA -0.221 44.855 45.100 -0.041 0.000 0.665 153 G HN 0.309 nan 8.290 nan 0.000 0.528 154 I N 1.149 121.677 120.570 -0.070 0.000 2.353 154 I HA 0.369 4.335 4.170 -0.340 0.000 0.293 154 I C 0.966 177.038 176.117 -0.075 0.000 0.992 154 I CA -0.948 60.310 61.300 -0.070 0.000 1.268 154 I CB 1.267 39.216 38.000 -0.085 0.000 1.387 154 I HN -0.027 nan 8.210 nan 0.000 0.478 155 I N 7.027 127.583 120.570 -0.023 0.000 2.494 155 I HA 0.069 4.035 4.170 -0.340 0.000 0.289 155 I C 1.141 177.273 176.117 0.026 0.000 1.106 155 I CA 0.032 61.356 61.300 0.040 0.000 1.369 155 I CB 0.212 38.276 38.000 0.107 0.000 1.410 155 I HN 0.561 nan 8.210 nan 0.000 0.523 156 R N 5.095 125.605 120.500 0.016 0.000 2.334 156 R HA 0.234 4.370 4.340 -0.340 0.000 0.212 156 R C -0.780 175.662 176.300 0.236 0.000 0.897 156 R CA -0.033 56.080 56.100 0.022 0.000 1.056 156 R CB 0.300 30.465 30.300 -0.224 0.000 1.046 156 R HN 0.581 nan 8.270 nan 0.000 0.513 157 Y N -0.666 119.675 120.300 0.069 0.000 2.638 157 Y HA 0.379 4.823 4.550 -0.176 0.000 0.334 157 Y C -1.492 174.430 175.900 0.037 0.000 1.182 157 Y CA -1.387 56.754 58.100 0.069 0.000 1.102 157 Y CB 1.297 39.812 38.460 0.091 0.000 1.343 157 Y HN -0.220 nan 8.280 nan 0.000 0.463 158 R N 4.277 124.339 120.500 -0.730 0.000 2.522 158 R HA 0.281 4.417 4.340 -0.340 0.000 0.283 158 R C -2.273 173.606 176.300 -0.702 0.000 1.074 158 R CA -0.436 55.261 56.100 -0.672 0.000 0.925 158 R CB 1.503 31.405 30.300 -0.662 0.000 1.205 158 R HN 0.966 nan 8.270 nan 0.000 0.436 159 H N 2.713 121.505 119.070 -0.464 0.000 2.505 159 H HA 0.555 4.896 4.556 -0.358 0.000 0.338 159 H C -1.586 173.630 175.328 -0.186 0.000 1.057 159 H CA -0.283 55.625 56.048 -0.234 0.000 1.202 159 H CB 1.908 31.695 29.762 0.043 0.000 1.466 159 H HN 0.712 nan 8.280 nan 0.000 0.499 160 A N 3.705 126.129 122.820 -0.661 0.000 2.274 160 A HA 0.662 4.778 4.320 -0.340 0.000 0.309 160 A C 0.507 177.729 177.584 -0.604 0.000 1.226 160 A CA 0.351 52.111 52.037 -0.462 0.000 0.853 160 A CB 0.440 19.269 19.000 -0.285 0.000 1.146 160 A HN 1.121 nan 8.150 nan 0.000 0.518 161 G N 1.886 110.518 108.800 -0.280 0.000 2.331 161 G HA2 0.255 4.011 3.960 -0.340 0.000 0.479 161 G HA3 0.255 4.011 3.960 -0.340 0.000 0.479 161 G C -1.117 173.861 174.900 0.129 0.000 1.262 161 G CA -0.247 44.800 45.100 -0.088 0.000 1.029 161 G HN 1.212 nan 8.290 nan 0.000 0.487 162 D N -0.332 120.202 120.400 0.223 0.000 2.264 162 D HA 0.506 4.942 4.640 -0.340 0.000 0.249 162 D C -0.132 176.327 176.300 0.265 0.000 1.070 162 D CA -0.565 53.569 54.000 0.224 0.000 0.912 162 D CB 2.181 43.071 40.800 0.150 0.000 1.193 162 D HN 0.662 nan 8.370 nan 0.000 0.427 163 L N 2.081 123.424 121.223 0.199 0.000 2.265 163 L HA 0.312 4.448 4.340 -0.340 0.000 0.288 163 L C -0.290 176.627 176.870 0.078 0.000 1.058 163 L CA -0.179 54.749 54.840 0.146 0.000 0.809 163 L CB 0.120 42.301 42.059 0.203 0.000 1.179 163 L HN 0.572 nan 8.230 nan 0.000 0.429 164 N N 4.025 122.687 118.700 -0.063 0.000 2.571 164 N HA 0.509 5.045 4.740 -0.340 0.000 0.273 164 N C -2.622 172.616 175.510 -0.452 0.000 1.340 164 N CA -1.675 51.155 53.050 -0.366 0.000 0.789 164 N CB 1.619 39.981 38.487 -0.209 0.000 1.514 164 N HN 0.234 nan 8.380 nan 0.000 0.499 165 P HA -0.236 nan 4.420 nan 0.000 0.217 165 P C 1.181 178.469 177.300 -0.019 0.000 1.148 165 P CA 1.358 64.278 63.100 -0.301 0.000 0.834 165 P CB 0.315 31.846 31.700 -0.282 0.000 0.783 166 R N 0.175 120.630 120.500 -0.075 0.000 2.062 166 R HA -0.067 4.069 4.340 -0.340 0.000 0.231 166 R C 2.204 178.488 176.300 -0.025 0.000 1.136 166 R CA 1.420 57.499 56.100 -0.035 0.000 0.948 166 R CB -0.719 29.556 30.300 -0.041 0.000 0.845 166 R HN -0.015 nan 8.270 nan 0.000 0.430 167 V N 0.838 120.728 119.914 -0.040 0.000 2.343 167 V HA -0.278 3.638 4.120 -0.340 0.000 0.247 167 V C 2.135 178.223 176.094 -0.011 0.000 1.051 167 V CA 1.969 64.219 62.300 -0.083 0.000 1.036 167 V CB -0.860 30.803 31.823 -0.267 0.000 0.654 167 V HN 0.561 nan 8.190 nan 0.000 0.451 168 W N 1.274 122.531 121.300 -0.073 0.000 2.353 168 W HA -0.236 4.211 4.660 -0.355 0.000 0.319 168 W C 2.408 178.908 176.519 -0.032 0.000 1.207 168 W CA 2.152 59.486 57.345 -0.018 0.000 1.291 168 W CB -0.222 29.299 29.460 0.101 0.000 1.159 168 W HN 0.273 nan 8.180 nan 0.000 0.478 169 E N 0.363 120.495 120.200 -0.114 0.000 2.085 169 E HA -0.236 3.910 4.350 -0.340 0.000 0.194 169 E C 2.067 178.528 176.600 -0.231 0.000 0.994 169 E CA 2.347 58.618 56.400 -0.215 0.000 0.801 169 E CB -0.291 29.409 29.700 -0.000 0.000 0.743 169 E HN 0.451 nan 8.360 nan 0.000 0.453 170 E N -0.916 119.188 120.200 -0.160 0.000 2.251 170 E HA 0.004 4.150 4.350 -0.340 0.000 0.194 170 E C 1.717 178.211 176.600 -0.176 0.000 0.964 170 E CA 0.508 56.824 56.400 -0.140 0.000 0.868 170 E CB 0.225 29.877 29.700 -0.080 0.000 0.828 170 E HN 0.265 nan 8.360 nan 0.000 0.481 171 E N 0.309 120.386 120.200 -0.204 0.000 2.228 171 E HA 0.110 4.256 4.350 -0.340 0.000 0.197 171 E C 2.001 178.351 176.600 -0.417 0.000 0.909 171 E CA 0.219 56.459 56.400 -0.266 0.000 0.911 171 E CB 0.454 30.054 29.700 -0.166 0.000 0.887 171 E HN 0.109 nan 8.360 nan 0.000 0.481 172 I N 1.004 121.354 120.570 -0.367 0.000 2.628 172 I HA -0.081 3.885 4.170 -0.340 0.000 0.255 172 I C 2.456 178.268 176.117 -0.508 0.000 1.119 172 I CA 0.391 61.483 61.300 -0.345 0.000 1.448 172 I CB -0.020 37.967 38.000 -0.021 0.000 1.133 172 I HN -0.054 nan 8.210 nan 0.000 0.438 173 K N 1.752 121.528 120.400 -1.041 0.000 2.034 173 K HA -0.195 3.921 4.320 -0.340 0.000 0.214 173 K C -0.555 175.818 176.600 -0.378 0.000 1.051 173 K CA 2.129 57.742 56.287 -1.123 0.000 0.931 173 K CB -0.957 30.781 32.500 -1.271 0.000 0.715 173 K HN 0.190 nan 8.250 nan 0.000 0.446 174 P HA -0.181 nan 4.420 nan 0.000 0.218 174 P C 1.361 178.602 177.300 -0.098 0.000 1.148 174 P CA 1.427 64.429 63.100 -0.164 0.000 0.822 174 P CB -0.069 31.530 31.700 -0.168 0.000 0.784 175 L N -1.982 119.192 121.223 -0.082 0.000 2.156 175 L HA -0.046 4.090 4.340 -0.340 0.000 0.208 175 L C 2.858 179.838 176.870 0.184 0.000 1.095 175 L CA 1.100 55.969 54.840 0.049 0.000 0.770 175 L CB -1.036 41.061 42.059 0.064 0.000 0.914 175 L HN 0.106 nan 8.230 nan 0.000 0.439 176 W N 2.119 123.403 121.300 -0.025 0.000 2.355 176 W HA -0.195 4.250 4.660 -0.358 0.000 0.309 176 W C 2.004 178.552 176.519 0.047 0.000 1.206 176 W CA 1.793 59.176 57.345 0.064 0.000 1.284 176 W CB -0.128 29.357 29.460 0.042 0.000 1.145 176 W HN 0.230 nan 8.180 nan 0.000 0.502 177 E N 0.435 120.736 120.200 0.168 0.000 2.077 177 E HA -0.276 3.870 4.350 -0.340 0.000 0.193 177 E C 2.159 178.695 176.600 -0.106 0.000 0.989 177 E CA 1.585 58.013 56.400 0.047 0.000 0.800 177 E CB -0.471 29.265 29.700 0.061 0.000 0.746 177 E HN 0.226 nan 8.360 nan 0.000 0.452 178 K N 0.519 120.826 120.400 -0.155 0.000 2.020 178 K HA -0.206 3.910 4.320 -0.340 0.000 0.212 178 K C 1.643 177.963 176.600 -0.466 0.000 1.050 178 K CA 1.632 57.719 56.287 -0.334 0.000 0.929 178 K CB -0.143 32.091 32.500 -0.444 0.000 0.714 178 K HN 0.173 nan 8.250 nan 0.000 0.443 179 Y N 0.031 120.246 120.300 -0.141 0.000 2.523 179 Y HA 0.072 4.426 4.550 -0.327 0.000 0.279 179 Y C 2.342 178.094 175.900 -0.247 0.000 1.139 179 Y CA 0.257 58.257 58.100 -0.168 0.000 1.296 179 Y CB 0.514 38.884 38.460 -0.151 0.000 1.045 179 Y HN 0.082 nan 8.280 nan 0.000 0.538 180 S N -0.246 115.307 115.700 -0.244 0.000 2.395 180 S HA -0.100 4.166 4.470 -0.340 0.000 0.225 180 S C 1.918 176.434 174.600 -0.139 0.000 1.027 180 S CA 0.850 58.881 58.200 -0.283 0.000 0.965 180 S CB 0.008 62.992 63.200 -0.361 0.000 0.812 180 S HN 0.267 nan 8.310 nan 0.000 0.482 181 K N 1.326 121.653 120.400 -0.122 0.000 2.217 181 K HA 0.067 4.183 4.320 -0.340 0.000 0.202 181 K C 1.959 178.513 176.600 -0.076 0.000 1.051 181 K CA 0.838 57.074 56.287 -0.085 0.000 0.952 181 K CB -0.329 32.118 32.500 -0.088 0.000 0.736 181 K HN 0.294 nan 8.250 nan 0.000 0.453 182 E N 1.317 121.465 120.200 -0.086 0.000 2.072 182 E HA -0.006 4.140 4.350 -0.340 0.000 0.190 182 E C 1.717 178.308 176.600 -0.014 0.000 0.982 182 E CA 1.265 57.638 56.400 -0.045 0.000 0.803 182 E CB -0.176 29.512 29.700 -0.019 0.000 0.755 182 E HN 0.188 nan 8.360 nan 0.000 0.453 183 A N 0.351 123.160 122.820 -0.017 0.000 2.119 183 A HA 0.136 4.252 4.320 -0.340 0.000 0.217 183 A C 2.122 179.690 177.584 -0.026 0.000 1.153 183 A CA 1.280 53.305 52.037 -0.020 0.000 0.692 183 A CB -0.537 18.437 19.000 -0.043 0.000 0.799 183 A HN 0.303 nan 8.150 nan 0.000 0.458 184 A N -0.999 121.801 122.820 -0.033 0.000 2.259 184 A HA 0.252 4.368 4.320 -0.340 0.000 0.208 184 A C 0.883 178.457 177.584 -0.017 0.000 1.201 184 A CA 0.126 52.148 52.037 -0.024 0.000 0.824 184 A CB -0.118 18.866 19.000 -0.027 0.000 0.838 184 A HN 0.485 nan 8.150 nan 0.000 0.485 185 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 185 Q HA 0.000 4.136 4.340 -0.340 0.000 0.214 185 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 185 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 185 Q HN 0.000 nan 8.270 nan 0.000 0.481