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 2b5i_1_C DATA FIRST_RESID 34 DATA SEQUENCE PLPEVQcFVF NVEYMNcTWQ SSSEPQPTNL TLHYWYKNSD NDKVQKcSHY DATA SEQUENCE LFSEEITSGc QLQKKEIHLY QTFVVQLQDP REPRRQATQM LKLQNLVIPW DATA SEQUENCE APENLTLHKL SESQLELNWN NRFLNHcLEH LVQYRTDWDH SWTEQSVDYR DATA SEQUENCE HKFSLPSVDG QKRYTFRVRS RFNPLcGSAQ HWSEWSHPIH W 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 34 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.294 177.300 -0.010 0.000 1.155 34 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 34 P CB 0.000 31.701 31.700 0.001 0.000 0.726 35 L N 2.145 123.352 121.223 -0.027 0.000 2.514 35 L HA 0.179 4.517 4.340 -0.003 0.000 0.280 35 L C -1.496 175.351 176.870 -0.038 0.000 1.223 35 L CA -1.072 53.740 54.840 -0.046 0.000 0.864 35 L CB -0.132 41.874 42.059 -0.088 0.000 1.118 35 L HN 0.155 nan 8.230 nan 0.000 0.494 36 P HA -0.016 nan 4.420 nan 0.000 0.267 36 P C -0.573 176.723 177.300 -0.007 0.000 1.200 36 P CA -0.144 62.973 63.100 0.029 0.000 0.772 36 P CB 0.413 32.192 31.700 0.132 0.000 0.855 37 E N 1.636 121.856 120.200 0.034 0.000 2.360 37 E HA 0.171 4.520 4.350 -0.003 0.000 0.269 37 E C -0.877 175.761 176.600 0.064 0.000 1.022 37 E CA -0.541 55.868 56.400 0.016 0.000 0.887 37 E CB 0.504 30.218 29.700 0.022 0.000 0.990 37 E HN 0.098 nan 8.360 nan 0.000 0.426 38 V N 5.201 125.123 119.914 0.013 0.000 2.465 38 V HA 0.116 4.234 4.120 -0.003 0.000 0.279 38 V C -0.185 175.908 176.094 -0.002 0.000 1.045 38 V CA -0.412 61.931 62.300 0.071 0.000 0.938 38 V CB 1.111 32.936 31.823 0.003 0.000 0.986 38 V HN 0.678 nan 8.190 nan 0.000 0.467 39 Q N 3.620 123.419 119.800 -0.001 0.000 2.333 39 Q HA 0.608 4.946 4.340 -0.003 0.000 0.265 39 Q C -1.244 174.582 176.000 -0.290 0.000 0.989 39 Q CA -0.565 55.130 55.803 -0.181 0.000 0.842 39 Q CB 1.575 30.218 28.738 -0.159 0.000 1.262 39 Q HN 0.599 nan 8.270 nan 0.000 0.451 40 c N 3.404 121.717 118.600 -0.479 0.000 2.329 40 c HA 0.654 5.223 4.570 -0.003 0.000 0.329 40 c C -0.724 172.843 174.090 -0.872 0.000 1.275 40 c CA -0.441 55.612 56.329 -0.461 0.000 1.726 40 c CB -0.583 41.757 42.510 -0.283 0.000 2.291 40 c HN 0.806 nan 8.230 nan 0.000 0.514 41 F N 1.744 121.473 119.950 -0.370 0.000 2.540 41 F HA 0.507 5.033 4.527 -0.003 0.000 0.317 41 F C -0.048 175.234 175.800 -0.863 0.000 1.104 41 F CA -0.846 56.747 58.000 -0.678 0.000 0.913 41 F CB 1.480 39.920 39.000 -0.933 0.000 1.170 41 F HN 0.189 nan 8.300 nan 0.000 0.450 42 V N 4.029 123.568 119.914 -0.625 0.000 2.364 42 V HA 0.223 4.341 4.120 -0.003 0.000 0.272 42 V C -0.503 175.092 176.094 -0.831 0.000 1.036 42 V CA -0.608 61.302 62.300 -0.650 0.000 0.880 42 V CB 0.531 32.029 31.823 -0.542 0.000 0.991 42 V HN 0.500 nan 8.190 nan 0.000 0.460 43 F N 4.331 123.872 119.950 -0.682 0.000 2.368 43 F HA 0.362 4.888 4.527 -0.003 0.000 0.362 43 F C 1.325 176.485 175.800 -1.068 0.000 1.137 43 F CA -0.126 57.310 58.000 -0.940 0.000 1.161 43 F CB 0.125 38.492 39.000 -1.055 0.000 1.265 43 F HN 0.699 nan 8.300 nan 0.000 0.530 44 N N 2.391 120.553 118.700 -0.896 0.000 2.708 44 N HA -0.237 4.501 4.740 -0.003 0.000 0.249 44 N C 0.186 175.445 175.510 -0.418 0.000 1.097 44 N CA 0.530 53.123 53.050 -0.762 0.000 0.710 44 N CB -0.306 37.449 38.487 -1.220 0.000 1.032 44 N HN 0.519 nan 8.380 nan 0.000 0.551 45 V N -1.332 118.304 119.914 -0.463 0.000 4.253 45 V HA -0.308 3.810 4.120 -0.003 0.000 0.233 45 V C 1.216 177.199 176.094 -0.185 0.000 0.511 45 V CA 2.259 64.355 62.300 -0.341 0.000 0.872 45 V CB -1.676 29.968 31.823 -0.297 0.000 0.899 45 V HN 0.583 nan 8.190 nan 0.000 1.196 46 E N -1.204 118.898 120.200 -0.163 0.000 2.413 46 E HA 0.334 4.682 4.350 -0.003 0.000 0.203 46 E C 0.288 177.016 176.600 0.214 0.000 0.957 46 E CA 0.979 57.428 56.400 0.081 0.000 0.950 46 E CB 0.766 30.649 29.700 0.304 0.000 0.957 46 E HN 0.954 nan 8.360 nan 0.000 0.497 47 Y N -1.784 118.526 120.300 0.017 0.000 2.851 47 Y HA 0.470 5.019 4.550 -0.003 0.000 0.359 47 Y C -1.543 174.360 175.900 0.004 0.000 1.231 47 Y CA -1.538 56.574 58.100 0.020 0.000 1.106 47 Y CB 0.888 39.405 38.460 0.095 0.000 1.409 47 Y HN -0.181 nan 8.280 nan 0.000 0.454 48 M N 2.913 122.602 119.600 0.149 0.000 2.267 48 M HA 0.558 5.036 4.480 -0.003 0.000 0.289 48 M C -2.335 174.060 176.300 0.159 0.000 1.043 48 M CA -0.579 54.717 55.300 -0.008 0.000 0.928 48 M CB 1.654 34.107 32.600 -0.245 0.000 1.613 48 M HN 0.724 nan 8.290 nan 0.000 0.450 49 N N 3.750 122.596 118.700 0.243 0.000 2.422 49 N HA 0.406 5.145 4.740 -0.003 0.000 0.266 49 N C -1.561 173.994 175.510 0.076 0.000 1.007 49 N CA -0.275 52.909 53.050 0.223 0.000 0.941 49 N CB 1.286 40.024 38.487 0.417 0.000 1.115 49 N HN 0.618 nan 8.380 nan 0.000 0.492 50 c N 1.825 120.448 118.600 0.040 0.000 2.264 50 c HA 0.680 5.248 4.570 -0.003 0.000 0.324 50 c C 0.744 174.908 174.090 0.123 0.000 1.267 50 c CA -0.680 55.685 56.329 0.060 0.000 1.618 50 c CB -0.348 42.217 42.510 0.092 0.000 2.278 50 c HN 0.761 nan 8.230 nan 0.000 0.499 51 T N 0.272 114.902 114.554 0.128 0.000 2.916 51 T HA 0.895 5.244 4.350 -0.003 0.000 0.292 51 T C -1.110 173.748 174.700 0.263 0.000 1.064 51 T CA -0.573 61.561 62.100 0.057 0.000 1.011 51 T CB 1.676 70.536 68.868 -0.013 0.000 1.152 51 T HN 0.990 nan 8.240 nan 0.000 0.510 52 W N 0.371 121.672 121.300 0.002 0.000 3.363 52 W HA 0.626 5.285 4.660 -0.003 0.000 0.306 52 W C -1.379 175.147 176.519 0.012 0.000 1.253 52 W CA -1.157 56.190 57.345 0.003 0.000 1.195 52 W CB 1.271 30.730 29.460 -0.003 0.000 1.366 52 W HN 0.869 nan 8.180 nan 0.000 0.551 53 Q N 1.817 121.710 119.800 0.156 0.000 2.322 53 Q HA 0.392 4.731 4.340 -0.003 0.000 0.256 53 Q C 0.368 176.489 176.000 0.202 0.000 0.960 53 Q CA 0.134 55.985 55.803 0.080 0.000 0.934 53 Q CB 1.875 30.653 28.738 0.066 0.000 1.200 53 Q HN 0.613 nan 8.270 nan 0.000 0.435 54 S N 1.830 117.636 115.700 0.177 0.000 2.524 54 S HA -0.035 4.433 4.470 -0.003 0.000 0.216 54 S C 1.318 176.000 174.600 0.137 0.000 0.987 54 S CA 0.715 59.068 58.200 0.253 0.000 0.909 54 S CB 0.068 63.442 63.200 0.290 0.000 0.781 54 S HN 0.805 nan 8.310 nan 0.000 0.521 55 S N 1.275 117.028 115.700 0.089 0.000 2.537 55 S HA -0.042 4.426 4.470 -0.003 0.000 0.240 55 S C 1.104 175.739 174.600 0.058 0.000 0.981 55 S CA 0.746 58.983 58.200 0.063 0.000 0.948 55 S CB -0.598 62.629 63.200 0.044 0.000 0.759 55 S HN 0.489 nan 8.310 nan 0.000 0.531 56 S N 0.793 116.533 115.700 0.067 0.000 2.994 56 S HA 0.476 4.944 4.470 -0.003 0.000 0.247 56 S C -0.349 174.281 174.600 0.048 0.000 1.323 56 S CA -0.653 57.579 58.200 0.054 0.000 1.246 56 S CB -0.533 62.700 63.200 0.055 0.000 0.994 56 S HN 0.590 nan 8.310 nan 0.000 0.484 57 E N 1.530 121.758 120.200 0.047 0.000 2.354 57 E HA 0.339 4.687 4.350 -0.003 0.000 0.283 57 E C -2.831 173.791 176.600 0.036 0.000 0.938 57 E CA -1.689 54.735 56.400 0.041 0.000 0.777 57 E CB 1.788 31.516 29.700 0.046 0.000 1.222 57 E HN 0.192 nan 8.360 nan 0.000 0.423 58 P HA 0.012 nan 4.420 nan 0.000 0.269 58 P C -0.912 176.404 177.300 0.027 0.000 1.215 58 P CA -0.090 63.025 63.100 0.025 0.000 0.780 58 P CB 0.570 32.282 31.700 0.020 0.000 0.898 59 Q N -1.428 118.387 119.800 0.026 0.000 3.072 59 Q HA -0.123 4.215 4.340 -0.003 0.000 0.063 59 Q C -2.279 173.742 176.000 0.036 0.000 1.624 59 Q CA 0.149 55.968 55.803 0.027 0.000 0.332 59 Q CB -1.702 27.051 28.738 0.024 0.000 0.594 59 Q HN 0.479 nan 8.270 nan 0.000 0.321 60 P HA 0.017 nan 4.420 nan 0.000 0.260 60 P C -0.611 176.721 177.300 0.053 0.000 1.185 60 P CA 0.684 63.812 63.100 0.046 0.000 0.763 60 P CB 0.531 32.254 31.700 0.039 0.000 0.776 61 T N 3.257 117.853 114.554 0.070 0.000 2.824 61 T HA 0.280 4.629 4.350 -0.003 0.000 0.282 61 T C -0.001 174.760 174.700 0.102 0.000 0.993 61 T CA -0.648 61.497 62.100 0.075 0.000 0.967 61 T CB 0.597 69.507 68.868 0.070 0.000 0.960 61 T HN 0.128 nan 8.240 nan 0.000 0.441 62 N N 3.456 122.206 118.700 0.083 0.000 2.663 62 N HA 0.218 4.956 4.740 -0.003 0.000 0.250 62 N C -0.480 175.077 175.510 0.079 0.000 1.129 62 N CA -0.453 52.645 53.050 0.080 0.000 0.995 62 N CB 0.067 38.573 38.487 0.032 0.000 1.324 62 N HN 0.367 nan 8.380 nan 0.000 0.512 63 L N 1.286 122.602 121.223 0.154 0.000 2.483 63 L HA 0.094 4.433 4.340 -0.003 0.000 0.276 63 L C 1.456 178.393 176.870 0.111 0.000 1.213 63 L CA 0.303 55.194 54.840 0.085 0.000 0.843 63 L CB 0.084 42.133 42.059 -0.017 0.000 1.107 63 L HN 0.438 nan 8.230 nan 0.000 0.487 64 T N 1.146 115.742 114.554 0.069 0.000 2.945 64 T HA 0.674 5.023 4.350 -0.003 0.000 0.286 64 T C -0.473 174.305 174.700 0.130 0.000 1.025 64 T CA -0.858 61.362 62.100 0.200 0.000 1.039 64 T CB 1.449 70.460 68.868 0.238 0.000 1.068 64 T HN 0.473 nan 8.240 nan 0.000 0.497 65 L N 1.847 123.203 121.223 0.222 0.000 2.333 65 L HA 0.568 4.907 4.340 -0.003 0.000 0.280 65 L C -0.817 176.022 176.870 -0.051 0.000 1.004 65 L CA -0.660 54.211 54.840 0.053 0.000 0.820 65 L CB 1.175 43.283 42.059 0.083 0.000 1.247 65 L HN 0.784 nan 8.230 nan 0.000 0.416 66 H N 3.920 123.030 119.070 0.067 0.000 2.679 66 H HA 0.485 5.040 4.556 -0.003 0.000 0.367 66 H C -1.522 173.829 175.328 0.039 0.000 1.162 66 H CA -0.350 55.751 56.048 0.089 0.000 1.181 66 H CB 2.209 32.069 29.762 0.165 0.000 1.693 66 H HN 0.644 nan 8.280 nan 0.000 0.538 67 Y N -0.655 119.683 120.300 0.064 0.000 2.615 67 Y HA 0.579 5.127 4.550 -0.003 0.000 0.341 67 Y C -1.792 174.121 175.900 0.021 0.000 1.089 67 Y CA -1.447 56.441 58.100 -0.354 0.000 1.049 67 Y CB 1.435 39.539 38.460 -0.593 0.000 1.296 67 Y HN 0.772 nan 8.280 nan 0.000 0.470 68 W N -0.418 120.725 121.300 -0.261 0.000 3.275 68 W HA 0.646 5.304 4.660 -0.003 0.000 0.306 68 W C -2.759 173.646 176.519 -0.191 0.000 1.259 68 W CA -1.911 55.353 57.345 -0.135 0.000 1.194 68 W CB 0.642 30.046 29.460 -0.094 0.000 1.375 68 W HN 0.547 nan 8.180 nan 0.000 0.564 69 Y N 2.827 123.340 120.300 0.354 0.000 2.518 69 Y HA 0.315 4.864 4.550 -0.002 0.000 0.344 69 Y C 0.885 176.939 175.900 0.257 0.000 0.982 69 Y CA -0.708 57.558 58.100 0.277 0.000 1.234 69 Y CB 1.040 39.688 38.460 0.314 0.000 1.114 69 Y HN 0.225 nan 8.280 nan 0.000 0.515 70 K N 3.537 124.122 120.400 0.308 0.000 2.368 70 K HA 0.009 4.327 4.320 -0.003 0.000 0.282 70 K C -0.075 176.650 176.600 0.208 0.000 1.035 70 K CA 0.139 56.596 56.287 0.284 0.000 0.973 70 K CB 0.261 32.881 32.500 0.201 0.000 0.957 70 K HN 0.794 nan 8.250 nan 0.000 0.474 71 N N 1.131 119.931 118.700 0.167 0.000 2.758 71 N HA -0.181 4.558 4.740 -0.003 0.000 0.248 71 N C -0.956 174.618 175.510 0.107 0.000 1.076 71 N CA 1.053 54.172 53.050 0.114 0.000 0.696 71 N CB -1.149 37.394 38.487 0.094 0.000 0.979 71 N HN 0.487 nan 8.380 nan 0.000 0.550 72 S N -1.393 114.379 115.700 0.120 0.000 2.880 72 S HA 0.359 4.827 4.470 -0.003 0.000 0.308 72 S C -1.409 173.229 174.600 0.064 0.000 1.195 72 S CA -0.727 57.522 58.200 0.082 0.000 0.866 72 S CB 1.302 64.550 63.200 0.081 0.000 1.254 72 S HN 0.123 nan 8.310 nan 0.000 0.571 73 D N 2.080 122.493 120.400 0.022 0.000 2.399 73 D HA 0.155 4.794 4.640 -0.003 0.000 0.241 73 D C -0.100 176.220 176.300 0.032 0.000 1.133 73 D CA 0.780 54.786 54.000 0.010 0.000 0.890 73 D CB 0.095 40.879 40.800 -0.026 0.000 1.201 73 D HN 0.613 nan 8.370 nan 0.000 0.432 74 N N 1.626 120.356 118.700 0.050 0.000 2.586 74 N HA -0.248 4.490 4.740 -0.003 0.000 0.282 74 N C -0.510 175.105 175.510 0.175 0.000 1.171 74 N CA 0.455 53.562 53.050 0.095 0.000 0.733 74 N CB -0.484 38.060 38.487 0.095 0.000 0.910 74 N HN 0.465 nan 8.380 nan 0.000 0.548 75 D N 0.368 120.855 120.400 0.146 0.000 2.479 75 D HA 0.080 4.718 4.640 -0.003 0.000 0.218 75 D C -0.188 176.180 176.300 0.114 0.000 1.177 75 D CA -0.208 53.904 54.000 0.187 0.000 0.830 75 D CB 0.336 41.218 40.800 0.136 0.000 1.014 75 D HN 0.273 nan 8.370 nan 0.000 0.503 76 K N 0.116 120.568 120.400 0.087 0.000 2.319 76 K HA 0.159 4.478 4.320 -0.003 0.000 0.265 76 K C -0.038 176.578 176.600 0.026 0.000 1.000 76 K CA -0.454 55.841 56.287 0.013 0.000 0.943 76 K CB 1.337 33.849 32.500 0.020 0.000 0.950 76 K HN -0.092 nan 8.250 nan 0.000 0.485 77 V N 3.942 123.813 119.914 -0.072 0.000 2.470 77 V HA -0.010 4.108 4.120 -0.003 0.000 0.276 77 V C 0.431 176.520 176.094 -0.007 0.000 1.040 77 V CA -0.152 62.129 62.300 -0.031 0.000 1.008 77 V CB 0.713 32.415 31.823 -0.201 0.000 0.990 77 V HN 0.519 nan 8.190 nan 0.000 0.477 78 Q N 4.415 124.135 119.800 -0.133 0.000 2.245 78 Q HA 0.501 4.840 4.340 -0.003 0.000 0.256 78 Q C -0.547 175.263 176.000 -0.317 0.000 0.942 78 Q CA -0.628 54.963 55.803 -0.353 0.000 0.896 78 Q CB 2.328 30.534 28.738 -0.887 0.000 1.272 78 Q HN 0.611 nan 8.270 nan 0.000 0.442 79 K N 0.328 120.609 120.400 -0.199 0.000 2.098 79 K HA 0.191 4.509 4.320 -0.003 0.000 0.261 79 K C 1.008 177.507 176.600 -0.169 0.000 0.987 79 K CA -0.476 55.638 56.287 -0.289 0.000 0.916 79 K CB 1.378 33.810 32.500 -0.114 0.000 1.039 79 K HN 0.718 nan 8.250 nan 0.000 0.455 80 c N 1.416 119.877 118.600 -0.231 0.000 2.376 80 c HA -0.261 4.308 4.570 -0.003 0.000 0.275 80 c C 2.172 176.193 174.090 -0.114 0.000 1.200 80 c CA 2.294 58.484 56.329 -0.231 0.000 1.756 80 c CB -0.918 41.065 42.510 -0.878 0.000 2.050 80 c HN 1.126 nan 8.230 nan 0.000 0.460 81 S N -1.653 113.980 115.700 -0.110 0.000 2.450 81 S HA -0.353 4.115 4.470 -0.003 0.000 0.248 81 S C 0.079 174.744 174.600 0.108 0.000 1.240 81 S CA 2.006 60.229 58.200 0.039 0.000 1.532 81 S CB -2.075 61.173 63.200 0.079 0.000 1.941 81 S HN 1.398 nan 8.310 nan 0.000 0.623 82 H N 0.647 119.644 119.070 -0.122 0.000 2.852 82 H HA 0.567 5.121 4.556 -0.003 0.000 0.274 82 H C -1.016 174.242 175.328 -0.116 0.000 1.321 82 H CA -0.655 55.364 56.048 -0.048 0.000 1.582 82 H CB -0.431 29.324 29.762 -0.011 0.000 1.699 82 H HN 0.464 nan 8.280 nan 0.000 0.546 83 Y N 2.984 123.274 120.300 -0.016 0.000 2.346 83 Y HA 0.242 4.791 4.550 -0.002 0.000 0.330 83 Y C -0.056 175.553 175.900 -0.485 0.000 1.178 83 Y CA -0.360 57.559 58.100 -0.301 0.000 1.331 83 Y CB 0.701 38.920 38.460 -0.402 0.000 1.253 83 Y HN 0.405 nan 8.280 nan 0.000 0.529 84 L N 3.869 124.847 121.223 -0.408 0.000 2.334 84 L HA 0.455 4.794 4.340 -0.003 0.000 0.275 84 L C -0.958 175.578 176.870 -0.556 0.000 1.036 84 L CA -0.542 54.085 54.840 -0.355 0.000 0.807 84 L CB 0.564 42.446 42.059 -0.296 0.000 1.231 84 L HN 0.393 nan 8.230 nan 0.000 0.438 85 F N 0.157 120.054 119.950 -0.088 0.000 2.563 85 F HA 0.639 5.164 4.527 -0.003 0.000 0.316 85 F C 0.172 175.914 175.800 -0.098 0.000 1.076 85 F CA -0.637 57.310 58.000 -0.088 0.000 0.921 85 F CB 2.296 41.271 39.000 -0.041 0.000 1.209 85 F HN 0.308 nan 8.300 nan 0.000 0.462 86 S N 1.478 117.220 115.700 0.072 0.000 2.647 86 S HA 0.370 4.838 4.470 -0.003 0.000 0.300 86 S C -0.673 173.957 174.600 0.051 0.000 1.129 86 S CA -0.480 57.737 58.200 0.028 0.000 1.029 86 S CB 0.412 63.586 63.200 -0.044 0.000 1.007 86 S HN 0.756 nan 8.310 nan 0.000 0.484 87 E N 3.110 123.337 120.200 0.044 0.000 2.297 87 E HA -0.211 4.138 4.350 -0.003 0.000 0.228 87 E C -0.300 176.327 176.600 0.046 0.000 1.213 87 E CA 0.867 57.286 56.400 0.033 0.000 0.712 87 E CB -1.647 28.067 29.700 0.023 0.000 1.202 87 E HN 0.938 nan 8.360 nan 0.000 0.376 88 E N -2.206 118.029 120.200 0.058 0.000 2.791 88 E HA -0.239 4.109 4.350 -0.003 0.000 0.271 88 E C -0.184 176.509 176.600 0.155 0.000 1.044 88 E CA 1.127 57.539 56.400 0.019 0.000 0.814 88 E CB -1.105 28.568 29.700 -0.046 0.000 1.400 88 E HN 0.485 nan 8.360 nan 0.000 0.423 89 I N 0.700 121.428 120.570 0.264 0.000 2.619 89 I HA 0.145 4.313 4.170 -0.003 0.000 0.292 89 I C 0.633 176.832 176.117 0.136 0.000 1.100 89 I CA -0.832 60.602 61.300 0.223 0.000 1.043 89 I CB 1.904 39.968 38.000 0.106 0.000 1.239 89 I HN 0.008 nan 8.210 nan 0.000 0.420 90 T N 0.941 115.493 114.554 -0.002 0.000 2.905 90 T HA 0.040 4.388 4.350 -0.003 0.000 0.299 90 T C 0.524 174.939 174.700 -0.475 0.000 1.024 90 T CA -0.118 61.789 62.100 -0.321 0.000 1.151 90 T CB 1.071 69.869 68.868 -0.117 0.000 0.987 90 T HN 0.634 nan 8.240 nan 0.000 0.535 91 S N 1.468 116.624 115.700 -0.906 0.000 2.661 91 S HA 0.529 4.997 4.470 -0.003 0.000 0.275 91 S C 0.481 174.201 174.600 -1.467 0.000 1.075 91 S CA 0.121 57.620 58.200 -1.168 0.000 1.251 91 S CB 0.212 63.096 63.200 -0.526 0.000 1.167 91 S HN 1.336 nan 8.310 nan 0.000 0.648 92 G N -0.227 107.848 108.800 -1.209 0.000 2.488 92 G HA2 0.496 4.455 3.960 -0.003 0.000 0.301 92 G HA3 0.496 4.455 3.960 -0.003 0.000 0.301 92 G C -1.929 172.823 174.900 -0.247 0.000 1.339 92 G CA -0.128 44.580 45.100 -0.652 0.000 0.803 92 G HN 0.286 nan 8.290 nan 0.000 0.482 93 c N -0.432 118.119 118.600 -0.083 0.000 2.783 93 c HA 0.819 5.387 4.570 -0.003 0.000 0.312 93 c C -0.572 173.450 174.090 -0.113 0.000 1.182 93 c CA -0.464 55.785 56.329 -0.132 0.000 1.432 93 c CB 1.218 43.698 42.510 -0.049 0.000 1.933 93 c HN 0.910 nan 8.230 nan 0.000 0.473 94 Q N 4.576 124.274 119.800 -0.171 0.000 2.333 94 Q HA 0.636 4.975 4.340 -0.003 0.000 0.265 94 Q C -1.408 174.628 176.000 0.060 0.000 0.989 94 Q CA -0.434 55.357 55.803 -0.020 0.000 0.842 94 Q CB 0.995 29.729 28.738 -0.007 0.000 1.262 94 Q HN 0.776 nan 8.270 nan 0.000 0.451 95 L N 3.670 124.909 121.223 0.027 0.000 2.289 95 L HA 0.391 4.730 4.340 -0.003 0.000 0.285 95 L C 0.134 177.037 176.870 0.055 0.000 1.049 95 L CA -0.659 54.173 54.840 -0.012 0.000 0.804 95 L CB 1.508 43.450 42.059 -0.194 0.000 1.195 95 L HN 0.670 nan 8.230 nan 0.000 0.428 96 Q N 1.705 121.539 119.800 0.058 0.000 2.382 96 Q HA 0.108 4.447 4.340 -0.003 0.000 0.229 96 Q C 0.888 176.901 176.000 0.021 0.000 1.006 96 Q CA -0.395 55.449 55.803 0.069 0.000 0.916 96 Q CB 1.569 30.337 28.738 0.051 0.000 1.235 96 Q HN 0.419 nan 8.270 nan 0.000 0.512 97 K N 1.228 121.650 120.400 0.037 0.000 2.077 97 K HA -0.274 4.044 4.320 -0.003 0.000 0.213 97 K C 1.282 177.840 176.600 -0.070 0.000 1.051 97 K CA 1.895 58.173 56.287 -0.016 0.000 0.929 97 K CB 0.065 32.572 32.500 0.011 0.000 0.715 97 K HN 0.339 nan 8.250 nan 0.000 0.451 98 K N 0.507 120.886 120.400 -0.035 0.000 2.442 98 K HA -0.091 4.227 4.320 -0.003 0.000 0.198 98 K C 1.382 177.921 176.600 -0.101 0.000 1.042 98 K CA 1.058 57.325 56.287 -0.034 0.000 0.958 98 K CB 0.156 32.670 32.500 0.023 0.000 0.766 98 K HN 0.308 nan 8.250 nan 0.000 0.474 99 E N 0.072 120.208 120.200 -0.106 0.000 2.478 99 E HA 0.065 4.413 4.350 -0.003 0.000 0.194 99 E C -0.198 176.215 176.600 -0.312 0.000 1.045 99 E CA 0.101 56.442 56.400 -0.099 0.000 0.868 99 E CB 0.301 30.016 29.700 0.026 0.000 0.885 99 E HN 0.242 nan 8.360 nan 0.000 0.505 100 I N 2.257 122.573 120.570 -0.424 0.000 2.315 100 I HA 0.142 4.311 4.170 -0.003 0.000 0.291 100 I C -0.361 175.410 176.117 -0.576 0.000 1.006 100 I CA -0.511 60.532 61.300 -0.429 0.000 1.265 100 I CB 0.709 38.517 38.000 -0.320 0.000 1.387 100 I HN 0.027 nan 8.210 nan 0.000 0.475 101 H N 7.327 126.280 119.070 -0.195 0.000 2.791 101 H HA 0.388 4.943 4.556 -0.002 0.000 0.272 101 H C -0.191 175.040 175.328 -0.162 0.000 1.188 101 H CA -0.593 55.297 56.048 -0.262 0.000 1.436 101 H CB 0.751 30.171 29.762 -0.570 0.000 1.467 101 H HN 0.410 nan 8.280 nan 0.000 0.500 102 L N 1.854 122.958 121.223 -0.198 0.000 2.483 102 L HA -0.085 4.253 4.340 -0.003 0.000 0.277 102 L C 0.918 177.560 176.870 -0.381 0.000 1.248 102 L CA 0.328 54.870 54.840 -0.496 0.000 0.825 102 L CB 0.068 41.543 42.059 -0.974 0.000 1.096 102 L HN 0.757 nan 8.230 nan 0.000 0.512 103 Y N -2.087 118.257 120.300 0.073 0.000 4.784 103 Y HA -0.299 4.250 4.550 -0.002 0.000 0.278 103 Y C 0.589 176.542 175.900 0.088 0.000 0.980 103 Y CA 0.492 58.632 58.100 0.068 0.000 1.845 103 Y CB -1.237 37.251 38.460 0.047 0.000 1.177 103 Y HN 0.588 nan 8.280 nan 0.000 0.460 104 Q N 0.649 120.581 119.800 0.219 0.000 2.331 104 Q HA 0.388 4.727 4.340 -0.003 0.000 0.267 104 Q C -0.228 175.992 176.000 0.367 0.000 1.006 104 Q CA -0.601 55.362 55.803 0.266 0.000 0.818 104 Q CB 1.858 30.726 28.738 0.217 0.000 1.276 104 Q HN 0.033 nan 8.270 nan 0.000 0.450 105 T N 3.117 117.835 114.554 0.274 0.000 2.792 105 T HA -0.009 4.339 4.350 -0.003 0.000 0.286 105 T C -0.752 174.057 174.700 0.182 0.000 0.970 105 T CA 0.564 62.779 62.100 0.193 0.000 1.187 105 T CB -0.258 68.678 68.868 0.114 0.000 0.915 105 T HN 0.239 nan 8.240 nan 0.000 0.529 106 F N 5.773 125.649 119.950 -0.122 0.000 2.405 106 F HA 0.509 5.034 4.527 -0.003 0.000 0.355 106 F C -0.465 175.081 175.800 -0.424 0.000 1.121 106 F CA -1.134 56.621 58.000 -0.407 0.000 1.112 106 F CB 0.759 39.534 39.000 -0.376 0.000 1.126 106 F HN 0.219 nan 8.300 nan 0.000 0.481 107 V N 7.143 126.404 119.914 -1.089 0.000 2.384 107 V HA 0.469 4.588 4.120 -0.003 0.000 0.287 107 V C -0.567 174.630 176.094 -1.496 0.000 1.020 107 V CA -0.853 60.732 62.300 -1.191 0.000 0.850 107 V CB 1.251 32.213 31.823 -1.434 0.000 0.987 107 V HN 0.610 nan 8.190 nan 0.000 0.436 108 V N 2.696 122.006 119.914 -1.006 0.000 2.547 108 V HA 0.672 4.791 4.120 -0.003 0.000 0.299 108 V C -0.422 175.368 176.094 -0.507 0.000 1.040 108 V CA -0.674 61.193 62.300 -0.723 0.000 0.913 108 V CB 1.568 33.141 31.823 -0.418 0.000 0.992 108 V HN 0.912 nan 8.190 nan 0.000 0.449 109 Q N 3.067 122.667 119.800 -0.332 0.000 2.310 109 Q HA 0.578 4.917 4.340 -0.003 0.000 0.270 109 Q C -1.834 174.099 176.000 -0.112 0.000 1.025 109 Q CA -0.627 55.087 55.803 -0.147 0.000 0.772 109 Q CB 2.345 31.132 28.738 0.081 0.000 1.253 109 Q HN 0.864 nan 8.270 nan 0.000 0.450 110 L N 3.166 124.278 121.223 -0.185 0.000 2.307 110 L HA 0.444 4.782 4.340 -0.003 0.000 0.282 110 L C -0.591 176.193 176.870 -0.143 0.000 1.051 110 L CA -0.386 54.292 54.840 -0.270 0.000 0.804 110 L CB 1.735 43.538 42.059 -0.428 0.000 1.197 110 L HN 0.674 nan 8.230 nan 0.000 0.431 111 Q N 2.686 122.424 119.800 -0.104 0.000 2.305 111 Q HA 0.202 4.540 4.340 -0.003 0.000 0.271 111 Q C -1.011 174.971 176.000 -0.030 0.000 1.046 111 Q CA -0.531 55.252 55.803 -0.035 0.000 0.798 111 Q CB 1.785 30.542 28.738 0.031 0.000 1.286 111 Q HN 0.444 nan 8.270 nan 0.000 0.435 112 D N 5.308 125.693 120.400 -0.026 0.000 2.358 112 D HA 0.077 4.715 4.640 -0.003 0.000 0.258 112 D C -1.553 174.751 176.300 0.007 0.000 1.223 112 D CA -1.396 52.599 54.000 -0.009 0.000 0.886 112 D CB 1.435 42.229 40.800 -0.010 0.000 1.120 112 D HN 0.466 nan 8.370 nan 0.000 0.482 113 P HA -0.061 nan 4.420 nan 0.000 0.223 113 P C 0.924 178.236 177.300 0.019 0.000 1.151 113 P CA 0.702 63.819 63.100 0.028 0.000 0.787 113 P CB 0.472 32.192 31.700 0.034 0.000 0.788 114 R N 0.328 120.837 120.500 0.014 0.000 2.173 114 R HA 0.088 4.426 4.340 -0.003 0.000 0.208 114 R C 0.831 177.134 176.300 0.005 0.000 1.035 114 R CA 0.597 56.703 56.100 0.011 0.000 1.004 114 R CB 0.065 30.372 30.300 0.012 0.000 0.917 114 R HN 0.413 nan 8.270 nan 0.000 0.462 115 E N 0.396 120.597 120.200 0.001 0.000 2.279 115 E HA 0.238 4.586 4.350 -0.003 0.000 0.252 115 E C -2.617 173.977 176.600 -0.010 0.000 0.894 115 E CA -2.310 54.087 56.400 -0.005 0.000 0.785 115 E CB 2.091 31.789 29.700 -0.005 0.000 1.237 115 E HN -0.235 nan 8.360 nan 0.000 0.418 116 P HA -0.177 nan 4.420 nan 0.000 0.216 116 P C 1.097 178.382 177.300 -0.026 0.000 1.150 116 P CA 0.858 63.944 63.100 -0.024 0.000 0.843 116 P CB 0.215 31.897 31.700 -0.029 0.000 0.787 117 R N -0.745 119.742 120.500 -0.022 0.000 2.189 117 R HA -0.021 4.318 4.340 -0.003 0.000 0.223 117 R C 1.364 177.652 176.300 -0.021 0.000 1.092 117 R CA 0.462 56.549 56.100 -0.021 0.000 0.989 117 R CB -0.857 29.433 30.300 -0.018 0.000 0.876 117 R HN 0.222 nan 8.270 nan 0.000 0.457 118 R N 2.931 123.419 120.500 -0.020 0.000 3.268 118 R HA 0.007 4.345 4.340 -0.003 0.000 0.217 118 R C -0.466 175.815 176.300 -0.032 0.000 1.568 118 R CA 0.068 56.155 56.100 -0.023 0.000 1.322 118 R CB -0.158 30.130 30.300 -0.019 0.000 1.280 118 R HN 0.191 nan 8.270 nan 0.000 0.667 119 Q N 1.336 121.116 119.800 -0.032 0.000 2.394 119 Q HA 0.713 5.052 4.340 -0.003 0.000 0.273 119 Q C -1.590 174.385 176.000 -0.041 0.000 1.089 119 Q CA -1.228 54.553 55.803 -0.037 0.000 0.812 119 Q CB 2.328 31.053 28.738 -0.020 0.000 1.353 119 Q HN 0.319 nan 8.270 nan 0.000 0.438 120 A N 1.386 124.168 122.820 -0.063 0.000 2.393 120 A HA 0.779 5.098 4.320 -0.003 0.000 0.306 120 A C -0.587 176.944 177.584 -0.089 0.000 1.050 120 A CA -0.533 51.462 52.037 -0.070 0.000 0.724 120 A CB 1.937 20.886 19.000 -0.085 0.000 1.248 120 A HN 0.811 nan 8.150 nan 0.000 0.424 121 T N 0.045 114.550 114.554 -0.081 0.000 2.876 121 T HA 0.748 5.097 4.350 -0.003 0.000 0.289 121 T C -0.740 173.872 174.700 -0.146 0.000 1.014 121 T CA -0.597 61.424 62.100 -0.132 0.000 0.986 121 T CB 1.407 70.231 68.868 -0.074 0.000 1.021 121 T HN 0.647 nan 8.240 nan 0.000 0.458 122 Q N 1.953 121.625 119.800 -0.214 0.000 2.356 122 Q HA 0.527 4.866 4.340 -0.003 0.000 0.270 122 Q C -0.840 175.019 176.000 -0.235 0.000 1.058 122 Q CA -0.674 55.021 55.803 -0.181 0.000 0.802 122 Q CB 2.938 31.584 28.738 -0.154 0.000 1.303 122 Q HN 0.654 nan 8.270 nan 0.000 0.444 123 M N 3.396 122.898 119.600 -0.163 0.000 2.108 123 M HA 0.421 4.900 4.480 -0.003 0.000 0.354 123 M C -1.011 175.230 176.300 -0.099 0.000 1.229 123 M CA -0.132 55.078 55.300 -0.152 0.000 1.081 123 M CB 0.586 33.132 32.600 -0.091 0.000 1.606 123 M HN 0.355 nan 8.290 nan 0.000 0.467 124 L N 3.298 124.476 121.223 -0.075 0.000 2.354 124 L HA 0.544 4.883 4.340 -0.003 0.000 0.269 124 L C -0.456 176.420 176.870 0.011 0.000 1.005 124 L CA -1.004 53.820 54.840 -0.026 0.000 0.819 124 L CB 2.144 44.210 42.059 0.011 0.000 1.311 124 L HN 0.597 nan 8.230 nan 0.000 0.423 125 K N 2.932 123.322 120.400 -0.017 0.000 2.292 125 K HA 0.361 4.679 4.320 -0.003 0.000 0.270 125 K C 0.642 177.197 176.600 -0.077 0.000 1.062 125 K CA -0.317 55.961 56.287 -0.015 0.000 0.916 125 K CB 1.509 34.008 32.500 -0.002 0.000 1.166 125 K HN 0.543 nan 8.250 nan 0.000 0.458 126 L N 2.373 123.524 121.223 -0.120 0.000 2.362 126 L HA -0.185 4.153 4.340 -0.003 0.000 0.219 126 L C 2.419 179.127 176.870 -0.270 0.000 1.134 126 L CA 0.854 55.548 54.840 -0.242 0.000 0.807 126 L CB -0.235 41.629 42.059 -0.326 0.000 0.927 126 L HN 0.686 nan 8.230 nan 0.000 0.447 127 Q N -0.620 119.050 119.800 -0.217 0.000 2.432 127 Q HA -0.089 4.250 4.340 -0.003 0.000 0.205 127 Q C 0.765 176.798 176.000 0.056 0.000 0.945 127 Q CA 0.916 56.651 55.803 -0.113 0.000 0.924 127 Q CB -0.291 28.382 28.738 -0.109 0.000 1.016 127 Q HN 0.429 nan 8.270 nan 0.000 0.503 128 N N 0.434 119.122 118.700 -0.019 0.000 2.336 128 N HA 0.174 4.913 4.740 -0.003 0.000 0.189 128 N C 0.685 176.185 175.510 -0.016 0.000 1.113 128 N CA 0.299 53.348 53.050 -0.001 0.000 0.858 128 N CB 0.533 39.009 38.487 -0.018 0.000 0.970 128 N HN 0.276 nan 8.380 nan 0.000 0.471 129 L N -0.191 120.978 121.223 -0.090 0.000 3.184 129 L HA 0.306 4.644 4.340 -0.003 0.000 0.283 129 L C -0.187 176.566 176.870 -0.195 0.000 1.218 129 L CA -0.065 54.718 54.840 -0.095 0.000 1.028 129 L CB 1.007 42.923 42.059 -0.239 0.000 1.400 129 L HN -0.217 nan 8.230 nan 0.000 0.591 130 V N 2.511 122.236 119.914 -0.316 0.000 2.572 130 V HA 0.147 4.266 4.120 -0.003 0.000 0.291 130 V C 0.303 176.153 176.094 -0.405 0.000 1.039 130 V CA 0.196 62.167 62.300 -0.549 0.000 1.055 130 V CB 1.531 32.688 31.823 -1.110 0.000 0.969 130 V HN 0.047 nan 8.190 nan 0.000 0.482 131 I N 7.038 127.312 120.570 -0.494 0.000 2.389 131 I HA 0.421 4.590 4.170 -0.003 0.000 0.288 131 I C -2.526 173.349 176.117 -0.404 0.000 0.999 131 I CA -2.576 58.492 61.300 -0.388 0.000 1.129 131 I CB 1.707 39.455 38.000 -0.422 0.000 1.288 131 I HN 0.403 nan 8.210 nan 0.000 0.444 132 P HA 0.126 nan 4.420 nan 0.000 0.277 132 P C -0.712 176.513 177.300 -0.126 0.000 1.240 132 P CA -0.254 62.710 63.100 -0.227 0.000 0.798 132 P CB 0.463 32.139 31.700 -0.042 0.000 0.979 133 W N 1.082 122.396 121.300 0.022 0.000 2.148 133 W HA 0.341 5.000 4.660 -0.003 0.000 0.347 133 W C 0.877 177.407 176.519 0.019 0.000 1.288 133 W CA -0.973 56.380 57.345 0.014 0.000 1.252 133 W CB 0.126 29.587 29.460 0.001 0.000 1.156 133 W HN 0.354 nan 8.180 nan 0.000 0.580 134 A N 3.753 126.738 122.820 0.275 0.000 2.466 134 A HA 0.276 4.595 4.320 -0.003 0.000 0.238 134 A C -2.105 175.568 177.584 0.149 0.000 1.074 134 A CA -1.163 50.956 52.037 0.137 0.000 0.774 134 A CB -0.584 18.450 19.000 0.058 0.000 1.015 134 A HN 0.358 nan 8.150 nan 0.000 0.498 135 P HA 0.146 nan 4.420 nan 0.000 0.266 135 P C -0.196 177.192 177.300 0.148 0.000 1.193 135 P CA 0.495 63.681 63.100 0.143 0.000 0.770 135 P CB 0.476 32.108 31.700 -0.113 0.000 0.836 136 E N 0.930 121.258 120.200 0.213 0.000 2.445 136 E HA 0.266 4.614 4.350 -0.003 0.000 0.273 136 E C -0.407 176.320 176.600 0.212 0.000 0.961 136 E CA -0.897 55.616 56.400 0.188 0.000 0.807 136 E CB 0.919 30.703 29.700 0.140 0.000 1.362 136 E HN 0.253 nan 8.360 nan 0.000 0.453 137 N N 0.825 119.624 118.700 0.164 0.000 2.714 137 N HA -0.194 4.545 4.740 -0.003 0.000 0.252 137 N C -1.486 174.136 175.510 0.188 0.000 1.014 137 N CA 0.193 53.331 53.050 0.146 0.000 0.735 137 N CB -1.144 37.412 38.487 0.114 0.000 0.924 137 N HN 0.339 nan 8.380 nan 0.000 0.540 138 L N 0.922 122.265 121.223 0.200 0.000 2.530 138 L HA 0.165 4.504 4.340 -0.003 0.000 0.273 138 L C 1.013 177.976 176.870 0.155 0.000 1.141 138 L CA 0.807 55.773 54.840 0.210 0.000 0.905 138 L CB 0.256 42.415 42.059 0.167 0.000 1.202 138 L HN 0.396 nan 8.230 nan 0.000 0.473 139 T N 2.016 116.656 114.554 0.144 0.000 2.887 139 T HA 0.773 5.121 4.350 -0.003 0.000 0.288 139 T C -0.347 174.385 174.700 0.052 0.000 1.021 139 T CA -0.927 61.234 62.100 0.102 0.000 1.000 139 T CB 1.374 70.293 68.868 0.085 0.000 1.034 139 T HN 0.256 nan 8.240 nan 0.000 0.467 140 L N 2.260 123.506 121.223 0.039 0.000 2.334 140 L HA 0.750 5.089 4.340 -0.003 0.000 0.273 140 L C -0.580 176.290 176.870 0.001 0.000 1.013 140 L CA -0.933 53.852 54.840 -0.092 0.000 0.816 140 L CB 1.779 43.730 42.059 -0.180 0.000 1.278 140 L HN 1.025 nan 8.230 nan 0.000 0.431 141 H N 1.053 119.979 119.070 -0.241 0.000 3.087 141 H HA 0.388 4.942 4.556 -0.003 0.000 0.348 141 H C -1.721 173.464 175.328 -0.239 0.000 1.092 141 H CA -0.968 54.984 56.048 -0.160 0.000 1.285 141 H CB 1.231 30.937 29.762 -0.093 0.000 1.875 141 H HN 0.376 nan 8.280 nan 0.000 0.512 142 K N 4.351 124.464 120.400 -0.478 0.000 2.234 142 K HA 0.266 4.584 4.320 -0.003 0.000 0.282 142 K C 0.247 176.507 176.600 -0.566 0.000 1.039 142 K CA -0.527 55.471 56.287 -0.482 0.000 0.928 142 K CB 1.393 33.793 32.500 -0.167 0.000 1.039 142 K HN 0.575 nan 8.250 nan 0.000 0.470 143 L N -0.878 120.059 121.223 -0.477 0.000 2.766 143 L HA 0.333 4.671 4.340 -0.003 0.000 0.242 143 L C 0.323 177.102 176.870 -0.151 0.000 1.136 143 L CA -0.301 54.381 54.840 -0.263 0.000 0.933 143 L CB 0.596 42.515 42.059 -0.234 0.000 1.241 143 L HN 0.473 nan 8.230 nan 0.000 0.522 144 S N -1.165 114.440 115.700 -0.157 0.000 2.615 144 S HA 0.350 4.819 4.470 -0.003 0.000 0.269 144 S C 0.239 174.790 174.600 -0.081 0.000 1.161 144 S CA -0.503 57.639 58.200 -0.097 0.000 0.817 144 S CB 1.031 64.173 63.200 -0.097 0.000 1.131 144 S HN 0.135 nan 8.310 nan 0.000 0.467 145 E N 1.165 121.343 120.200 -0.036 0.000 2.409 145 E HA -0.022 4.326 4.350 -0.003 0.000 0.198 145 E C 1.035 177.632 176.600 -0.005 0.000 1.024 145 E CA 1.308 57.709 56.400 0.002 0.000 0.861 145 E CB -0.051 29.659 29.700 0.017 0.000 0.788 145 E HN 0.652 nan 8.360 nan 0.000 0.521 146 S N -0.822 114.845 115.700 -0.055 0.000 3.031 146 S HA 0.217 4.686 4.470 -0.003 0.000 0.253 146 S C 0.148 174.662 174.600 -0.142 0.000 0.996 146 S CA -0.592 57.564 58.200 -0.072 0.000 1.098 146 S CB 0.442 63.619 63.200 -0.038 0.000 1.042 146 S HN -0.039 nan 8.310 nan 0.000 0.593 147 Q N 1.505 121.186 119.800 -0.197 0.000 2.292 147 Q HA 0.650 4.988 4.340 -0.003 0.000 0.270 147 Q C -1.485 174.289 176.000 -0.377 0.000 1.024 147 Q CA -0.732 54.915 55.803 -0.259 0.000 0.768 147 Q CB 2.233 30.844 28.738 -0.212 0.000 1.250 147 Q HN 0.458 nan 8.270 nan 0.000 0.447 148 L N -0.586 120.359 121.223 -0.464 0.000 2.301 148 L HA 0.705 5.044 4.340 -0.003 0.000 0.264 148 L C -0.417 176.158 176.870 -0.492 0.000 1.016 148 L CA -0.923 53.567 54.840 -0.582 0.000 0.821 148 L CB 1.567 43.120 42.059 -0.843 0.000 1.346 148 L HN 0.488 nan 8.230 nan 0.000 0.429 149 E N 1.281 121.207 120.200 -0.455 0.000 2.218 149 E HA 0.417 4.766 4.350 -0.003 0.000 0.263 149 E C -1.707 174.775 176.600 -0.197 0.000 0.879 149 E CA -0.638 55.590 56.400 -0.286 0.000 0.762 149 E CB 1.944 31.534 29.700 -0.183 0.000 1.166 149 E HN 0.684 nan 8.360 nan 0.000 0.415 150 L N 4.943 126.101 121.223 -0.109 0.000 2.290 150 L HA 0.412 4.750 4.340 -0.003 0.000 0.284 150 L C -0.799 176.172 176.870 0.168 0.000 1.078 150 L CA -0.197 54.653 54.840 0.017 0.000 0.815 150 L CB 0.622 42.752 42.059 0.120 0.000 1.162 150 L HN 0.629 nan 8.230 nan 0.000 0.435 151 N N 4.298 123.098 118.700 0.166 0.000 2.312 151 N HA 0.574 5.313 4.740 -0.003 0.000 0.296 151 N C -1.471 174.237 175.510 0.331 0.000 1.193 151 N CA -0.342 52.747 53.050 0.066 0.000 0.773 151 N CB 2.411 40.877 38.487 -0.034 0.000 1.435 151 N HN 0.629 nan 8.380 nan 0.000 0.484 152 W N -0.410 120.945 121.300 0.091 0.000 2.937 152 W HA 0.493 5.151 4.660 -0.002 0.000 0.360 152 W C -1.983 174.603 176.519 0.112 0.000 1.215 152 W CA -0.759 56.638 57.345 0.086 0.000 1.183 152 W CB 0.450 29.944 29.460 0.057 0.000 1.458 152 W HN 0.302 nan 8.180 nan 0.000 0.574 153 N N 1.175 120.060 118.700 0.308 0.000 2.272 153 N HA 0.485 5.223 4.740 -0.003 0.000 0.305 153 N C -1.308 174.320 175.510 0.197 0.000 1.103 153 N CA -1.036 52.088 53.050 0.124 0.000 0.791 153 N CB 1.521 40.059 38.487 0.085 0.000 1.356 153 N HN 0.379 nan 8.380 nan 0.000 0.486 154 N N 0.811 119.565 118.700 0.090 0.000 2.272 154 N HA 0.328 5.066 4.740 -0.003 0.000 0.305 154 N C 0.402 175.934 175.510 0.036 0.000 1.103 154 N CA -0.652 52.477 53.050 0.131 0.000 0.791 154 N CB 1.980 40.585 38.487 0.198 0.000 1.356 154 N HN 0.348 nan 8.380 nan 0.000 0.486 155 R N 1.059 121.564 120.500 0.009 0.000 2.148 155 R HA -0.093 4.245 4.340 -0.003 0.000 0.230 155 R C 1.196 177.290 176.300 -0.343 0.000 1.120 155 R CA 1.960 57.908 56.100 -0.254 0.000 0.902 155 R CB -0.507 29.664 30.300 -0.215 0.000 0.839 155 R HN 0.598 nan 8.270 nan 0.000 0.431 156 F N -0.412 119.619 119.950 0.135 0.000 2.537 156 F HA 0.202 4.728 4.527 -0.002 0.000 0.275 156 F C 1.157 177.012 175.800 0.092 0.000 0.947 156 F CA -0.626 57.434 58.000 0.100 0.000 1.238 156 F CB -0.051 39.003 39.000 0.090 0.000 1.071 156 F HN -0.165 nan 8.300 nan 0.000 0.749 157 L N 0.621 122.008 121.223 0.274 0.000 2.456 157 L HA 0.092 4.431 4.340 -0.003 0.000 0.246 157 L C 0.883 177.858 176.870 0.176 0.000 1.238 157 L CA 0.349 55.316 54.840 0.212 0.000 0.826 157 L CB -0.016 42.173 42.059 0.217 0.000 1.150 157 L HN 0.247 nan 8.230 nan 0.000 0.514 158 N N -1.751 117.041 118.700 0.153 0.000 2.587 158 N HA -0.157 4.581 4.740 -0.003 0.000 0.341 158 N C 1.258 176.893 175.510 0.208 0.000 0.585 158 N CA 0.435 53.581 53.050 0.161 0.000 1.401 158 N CB -0.247 38.319 38.487 0.131 0.000 1.700 158 N HN 0.796 nan 8.380 nan 0.000 1.698 159 H N 0.398 119.515 119.070 0.079 0.000 2.543 159 H HA 0.143 4.698 4.556 -0.002 0.000 0.286 159 H C 0.724 176.103 175.328 0.085 0.000 1.037 159 H CA 1.124 57.201 56.048 0.050 0.000 1.250 159 H CB -0.715 28.989 29.762 -0.096 0.000 1.373 159 H HN 0.258 nan 8.280 nan 0.000 0.580 160 c N 1.393 119.787 118.600 -0.344 0.000 2.754 160 c HA 0.337 4.905 4.570 -0.003 0.000 0.276 160 c C 0.194 174.113 174.090 -0.285 0.000 1.264 160 c CA -0.487 55.582 56.329 -0.434 0.000 1.700 160 c CB -1.057 41.212 42.510 -0.401 0.000 1.885 160 c HN 0.237 nan 8.230 nan 0.000 0.607 161 L N 1.460 122.627 121.223 -0.094 0.000 2.362 161 L HA 0.485 4.823 4.340 -0.003 0.000 0.271 161 L C 0.038 176.770 176.870 -0.231 0.000 1.002 161 L CA -0.403 54.351 54.840 -0.143 0.000 0.818 161 L CB 1.390 43.426 42.059 -0.039 0.000 1.298 161 L HN 0.340 nan 8.230 nan 0.000 0.420 162 E N 1.979 121.958 120.200 -0.368 0.000 2.299 162 E HA 0.608 4.957 4.350 -0.003 0.000 0.260 162 E C -1.280 175.044 176.600 -0.459 0.000 0.944 162 E CA -0.732 55.484 56.400 -0.305 0.000 0.815 162 E CB 2.166 31.794 29.700 -0.121 0.000 1.252 162 E HN 0.533 nan 8.360 nan 0.000 0.418 163 H N 0.009 119.298 119.070 0.366 0.000 2.928 163 H HA 0.468 5.022 4.556 -0.003 0.000 0.371 163 H C -1.269 174.258 175.328 0.331 0.000 1.186 163 H CA -0.910 55.394 56.048 0.426 0.000 1.134 163 H CB 1.967 32.039 29.762 0.517 0.000 1.824 163 H HN 0.358 nan 8.280 nan 0.000 0.554 164 L N 1.943 123.282 121.223 0.195 0.000 2.349 164 L HA 0.329 4.667 4.340 -0.003 0.000 0.278 164 L C -1.044 175.774 176.870 -0.086 0.000 0.996 164 L CA -0.623 54.154 54.840 -0.105 0.000 0.825 164 L CB 1.413 43.065 42.059 -0.679 0.000 1.243 164 L HN 0.354 nan 8.230 nan 0.000 0.412 165 V N 5.043 124.897 119.914 -0.099 0.000 2.407 165 V HA 0.459 4.577 4.120 -0.003 0.000 0.278 165 V C -0.111 175.895 176.094 -0.147 0.000 1.037 165 V CA -0.514 61.661 62.300 -0.208 0.000 0.900 165 V CB 1.333 32.859 31.823 -0.496 0.000 0.983 165 V HN 0.730 nan 8.190 nan 0.000 0.459 166 Q N 3.868 123.574 119.800 -0.156 0.000 2.316 166 Q HA 0.621 4.960 4.340 -0.003 0.000 0.264 166 Q C -1.424 174.655 176.000 0.132 0.000 0.987 166 Q CA -0.619 55.075 55.803 -0.181 0.000 0.852 166 Q CB 2.555 30.845 28.738 -0.747 0.000 1.287 166 Q HN 0.838 nan 8.270 nan 0.000 0.448 167 Y N -0.403 120.021 120.300 0.206 0.000 2.581 167 Y HA 0.796 5.344 4.550 -0.003 0.000 0.345 167 Y C -1.158 174.794 175.900 0.087 0.000 1.036 167 Y CA -1.328 56.864 58.100 0.152 0.000 1.042 167 Y CB 1.459 39.835 38.460 -0.141 0.000 1.289 167 Y HN 0.654 nan 8.280 nan 0.000 0.471 168 R N -0.204 120.241 120.500 -0.092 0.000 2.692 168 R HA 0.699 5.038 4.340 -0.003 0.000 0.269 168 R C -1.478 174.644 176.300 -0.297 0.000 1.030 168 R CA -0.599 55.310 56.100 -0.319 0.000 0.882 168 R CB 1.525 31.419 30.300 -0.678 0.000 1.250 168 R HN 0.936 nan 8.270 nan 0.000 0.465 169 T N -2.076 112.277 114.554 -0.334 0.000 2.944 169 T HA 0.218 4.567 4.350 -0.003 0.000 0.284 169 T C 0.297 174.905 174.700 -0.153 0.000 1.010 169 T CA -0.637 61.224 62.100 -0.398 0.000 1.025 169 T CB 1.323 69.829 68.868 -0.604 0.000 1.079 169 T HN 0.560 nan 8.240 nan 0.000 0.516 170 D N -0.094 120.285 120.400 -0.034 0.000 2.411 170 D HA 0.022 4.661 4.640 -0.003 0.000 0.226 170 D C 0.131 176.612 176.300 0.301 0.000 0.988 170 D CA 0.819 54.895 54.000 0.127 0.000 0.938 170 D CB -0.086 40.828 40.800 0.190 0.000 0.883 170 D HN 0.632 nan 8.370 nan 0.000 0.525 171 W N 0.381 121.602 121.300 -0.132 0.000 2.868 171 W HA 0.192 4.851 4.660 -0.002 0.000 0.320 171 W C -0.055 176.457 176.519 -0.011 0.000 1.076 171 W CA -0.452 56.854 57.345 -0.066 0.000 1.576 171 W CB 0.267 29.679 29.460 -0.080 0.000 1.030 171 W HN -0.244 nan 8.180 nan 0.000 0.558 172 D N -0.395 120.080 120.400 0.125 0.000 2.264 172 D HA 0.104 4.742 4.640 -0.003 0.000 0.249 172 D C 0.679 177.063 176.300 0.139 0.000 1.070 172 D CA 0.141 54.169 54.000 0.047 0.000 0.912 172 D CB 1.087 41.808 40.800 -0.132 0.000 1.193 172 D HN -0.038 nan 8.370 nan 0.000 0.427 173 H N -0.916 118.065 119.070 -0.148 0.000 2.539 173 H HA 0.217 4.772 4.556 -0.003 0.000 0.269 173 H C 0.109 175.325 175.328 -0.187 0.000 0.980 173 H CA -0.228 55.730 56.048 -0.150 0.000 1.152 173 H CB 0.107 29.809 29.762 -0.100 0.000 1.407 173 H HN 0.282 nan 8.280 nan 0.000 0.564 174 S N -1.877 113.745 115.700 -0.129 0.000 2.587 174 S HA 0.328 4.796 4.470 -0.003 0.000 0.269 174 S C -1.382 173.037 174.600 -0.302 0.000 1.154 174 S CA -1.279 56.811 58.200 -0.183 0.000 0.824 174 S CB 1.076 64.242 63.200 -0.056 0.000 1.118 174 S HN 0.180 nan 8.310 nan 0.000 0.462 175 W N 1.396 122.598 121.300 -0.162 0.000 2.272 175 W HA 0.514 5.173 4.660 -0.002 0.000 0.318 175 W C 0.394 176.747 176.519 -0.278 0.000 1.255 175 W CA -0.121 57.077 57.345 -0.246 0.000 1.200 175 W CB 0.881 30.186 29.460 -0.258 0.000 1.170 175 W HN 0.562 nan 8.180 nan 0.000 0.549 176 T N 3.260 117.688 114.554 -0.210 0.000 2.817 176 T HA 0.251 4.600 4.350 -0.003 0.000 0.293 176 T C -0.215 174.349 174.700 -0.228 0.000 0.964 176 T CA -0.575 61.321 62.100 -0.340 0.000 1.085 176 T CB 0.561 68.948 68.868 -0.800 0.000 0.921 176 T HN 0.480 nan 8.240 nan 0.000 0.502 177 E N 2.228 122.376 120.200 -0.086 0.000 2.277 177 E HA 0.654 5.002 4.350 -0.003 0.000 0.266 177 E C -1.019 175.595 176.600 0.023 0.000 0.901 177 E CA -1.168 55.206 56.400 -0.044 0.000 0.782 177 E CB 1.576 31.252 29.700 -0.041 0.000 1.228 177 E HN 0.321 nan 8.360 nan 0.000 0.424 178 Q N 1.723 121.532 119.800 0.015 0.000 2.263 178 Q HA 0.272 4.611 4.340 -0.003 0.000 0.262 178 Q C -1.637 174.431 176.000 0.114 0.000 0.984 178 Q CA -0.451 55.419 55.803 0.112 0.000 0.813 178 Q CB 2.261 31.142 28.738 0.238 0.000 1.299 178 Q HN 0.576 nan 8.270 nan 0.000 0.428 179 S N 2.612 118.402 115.700 0.152 0.000 2.549 179 S HA 0.627 5.096 4.470 -0.003 0.000 0.279 179 S C -0.701 174.042 174.600 0.239 0.000 1.321 179 S CA -0.202 58.112 58.200 0.190 0.000 1.054 179 S CB 0.249 63.549 63.200 0.168 0.000 0.899 179 S HN 0.497 nan 8.310 nan 0.000 0.497 180 V N 5.335 125.430 119.914 0.302 0.000 2.638 180 V HA 0.333 4.451 4.120 -0.003 0.000 0.306 180 V C -0.161 176.124 176.094 0.318 0.000 1.052 180 V CA -0.874 61.637 62.300 0.353 0.000 0.885 180 V CB 2.153 34.294 31.823 0.529 0.000 0.999 180 V HN 1.046 nan 8.190 nan 0.000 0.424 181 D N 3.259 123.760 120.400 0.168 0.000 2.376 181 D HA 0.024 4.663 4.640 -0.003 0.000 0.281 181 D C 1.131 177.541 176.300 0.182 0.000 1.215 181 D CA 0.062 54.067 54.000 0.008 0.000 1.062 181 D CB 0.075 40.692 40.800 -0.305 0.000 1.124 181 D HN 0.570 nan 8.370 nan 0.000 0.550 182 Y N -1.893 118.536 120.300 0.215 0.000 2.651 182 Y HA 0.170 4.719 4.550 -0.002 0.000 0.296 182 Y C 0.315 176.365 175.900 0.250 0.000 1.150 182 Y CA -0.204 58.060 58.100 0.274 0.000 1.348 182 Y CB -1.213 37.364 38.460 0.195 0.000 0.983 182 Y HN -0.075 nan 8.280 nan 0.000 0.555 183 R N 3.009 123.726 120.500 0.362 0.000 2.288 183 R HA 0.057 4.395 4.340 -0.003 0.000 0.330 183 R C 0.005 176.227 176.300 -0.131 0.000 1.069 183 R CA 0.051 56.166 56.100 0.025 0.000 0.941 183 R CB -0.350 29.941 30.300 -0.015 0.000 0.998 183 R HN 0.423 nan 8.270 nan 0.000 0.452 184 H N 1.807 120.691 119.070 -0.309 0.000 2.595 184 H HA 0.309 4.863 4.556 -0.003 0.000 0.264 184 H C -0.501 173.943 175.328 -1.474 0.000 1.503 184 H CA -0.374 55.096 56.048 -0.964 0.000 1.142 184 H CB -0.172 28.940 29.762 -1.083 0.000 1.554 184 H HN 0.276 nan 8.280 nan 0.000 0.501 185 K N 0.851 120.779 120.400 -0.787 0.000 2.350 185 K HA 0.503 4.821 4.320 -0.003 0.000 0.241 185 K C -1.470 175.152 176.600 0.038 0.000 0.994 185 K CA -1.037 54.981 56.287 -0.449 0.000 0.839 185 K CB 2.496 34.831 32.500 -0.275 0.000 1.244 185 K HN 0.136 nan 8.250 nan 0.000 0.443 186 F N 0.545 120.506 119.950 0.018 0.000 2.607 186 F HA 0.266 4.791 4.527 -0.003 0.000 0.322 186 F C -1.149 174.644 175.800 -0.012 0.000 1.176 186 F CA -0.400 57.667 58.000 0.111 0.000 0.977 186 F CB 1.656 40.833 39.000 0.295 0.000 1.242 186 F HN 0.341 nan 8.300 nan 0.000 0.465 187 S N 6.237 121.492 115.700 -0.741 0.000 2.499 187 S HA 0.487 4.955 4.470 -0.003 0.000 0.275 187 S C -0.846 173.178 174.600 -0.959 0.000 1.257 187 S CA -0.397 57.402 58.200 -0.668 0.000 1.050 187 S CB 1.121 64.076 63.200 -0.408 0.000 0.937 187 S HN 0.563 nan 8.310 nan 0.000 0.490 188 L N 6.944 127.792 121.223 -0.624 0.000 2.313 188 L HA 0.423 4.761 4.340 -0.003 0.000 0.273 188 L C -1.765 174.921 176.870 -0.307 0.000 1.028 188 L CA -2.029 52.550 54.840 -0.436 0.000 0.871 188 L CB 1.213 43.066 42.059 -0.344 0.000 1.242 188 L HN 0.359 nan 8.230 nan 0.000 0.434 189 P HA 0.023 nan 4.420 nan 0.000 0.241 189 P C -0.044 177.188 177.300 -0.115 0.000 1.191 189 P CA 0.350 63.353 63.100 -0.163 0.000 0.771 189 P CB 0.587 32.214 31.700 -0.121 0.000 0.929 190 S N 0.240 115.884 115.700 -0.093 0.000 2.609 190 S HA 0.432 4.900 4.470 -0.003 0.000 0.250 190 S C -0.856 173.730 174.600 -0.024 0.000 1.112 190 S CA -0.604 57.568 58.200 -0.047 0.000 1.102 190 S CB 0.477 63.673 63.200 -0.006 0.000 1.124 190 S HN -0.038 nan 8.310 nan 0.000 0.460 191 V N 1.644 121.522 119.914 -0.059 0.000 2.715 191 V HA 0.748 4.866 4.120 -0.003 0.000 0.310 191 V C -0.907 175.234 176.094 0.077 0.000 1.054 191 V CA -0.719 61.554 62.300 -0.046 0.000 0.928 191 V CB 2.036 33.648 31.823 -0.351 0.000 1.007 191 V HN 0.724 nan 8.190 nan 0.000 0.437 192 D N 3.001 123.548 120.400 0.246 0.000 2.373 192 D HA 0.451 5.089 4.640 -0.003 0.000 0.227 192 D C 1.141 177.576 176.300 0.225 0.000 1.091 192 D CA 0.523 54.621 54.000 0.164 0.000 0.840 192 D CB 1.704 42.531 40.800 0.045 0.000 1.060 192 D HN 0.856 nan 8.370 nan 0.000 0.502 193 G N 2.995 111.883 108.800 0.147 0.000 2.432 193 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.219 193 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.219 193 G C 1.178 176.118 174.900 0.066 0.000 1.135 193 G CA 0.531 45.718 45.100 0.145 0.000 0.767 193 G HN 0.449 nan 8.290 nan 0.000 0.550 194 Q N 0.292 120.089 119.800 -0.005 0.000 2.297 194 Q HA 0.061 4.399 4.340 -0.003 0.000 0.204 194 Q C 0.792 176.700 176.000 -0.153 0.000 0.962 194 Q CA 0.759 56.521 55.803 -0.069 0.000 0.879 194 Q CB 0.056 28.732 28.738 -0.104 0.000 0.947 194 Q HN 0.441 nan 8.270 nan 0.000 0.462 195 K N 0.898 121.176 120.400 -0.203 0.000 2.095 195 K HA 0.354 4.672 4.320 -0.003 0.000 0.252 195 K C -0.012 176.564 176.600 -0.040 0.000 0.977 195 K CA -0.601 55.475 56.287 -0.351 0.000 0.900 195 K CB 1.556 33.661 32.500 -0.658 0.000 1.060 195 K HN -0.128 nan 8.250 nan 0.000 0.449 196 R N 2.432 122.895 120.500 -0.062 0.000 2.255 196 R HA 0.201 4.539 4.340 -0.003 0.000 0.326 196 R C -1.267 175.061 176.300 0.046 0.000 0.986 196 R CA -0.431 55.730 56.100 0.101 0.000 0.847 196 R CB 0.461 30.810 30.300 0.081 0.000 1.111 196 R HN 0.498 nan 8.270 nan 0.000 0.452 197 Y N 1.555 121.949 120.300 0.157 0.000 2.334 197 Y HA 0.298 4.846 4.550 -0.002 0.000 0.328 197 Y C 0.373 176.309 175.900 0.059 0.000 1.130 197 Y CA -0.207 57.910 58.100 0.027 0.000 1.163 197 Y CB 2.295 40.745 38.460 -0.017 0.000 1.207 197 Y HN 0.452 nan 8.280 nan 0.000 0.471 198 T N 4.376 118.933 114.554 0.005 0.000 2.824 198 T HA 0.582 4.930 4.350 -0.003 0.000 0.282 198 T C -1.189 173.459 174.700 -0.085 0.000 0.993 198 T CA -0.626 61.504 62.100 0.051 0.000 0.967 198 T CB 0.225 69.191 68.868 0.163 0.000 0.960 198 T HN 0.237 nan 8.240 nan 0.000 0.441 199 F N 2.883 122.947 119.950 0.189 0.000 2.532 199 F HA 0.717 5.242 4.527 -0.002 0.000 0.321 199 F C 0.599 176.390 175.800 -0.015 0.000 1.089 199 F CA -1.123 56.974 58.000 0.162 0.000 0.926 199 F CB 1.761 40.830 39.000 0.114 0.000 1.168 199 F HN 0.420 nan 8.300 nan 0.000 0.459 200 R N 0.777 121.281 120.500 0.008 0.000 2.707 200 R HA 0.934 5.272 4.340 -0.003 0.000 0.272 200 R C -2.467 173.760 176.300 -0.123 0.000 1.011 200 R CA -0.953 55.052 56.100 -0.159 0.000 0.893 200 R CB 1.983 32.008 30.300 -0.457 0.000 1.233 200 R HN 0.444 nan 8.270 nan 0.000 0.464 201 V N 1.633 121.535 119.914 -0.021 0.000 2.841 201 V HA 0.622 4.740 4.120 -0.003 0.000 0.310 201 V C -0.502 175.579 176.094 -0.022 0.000 1.090 201 V CA -0.972 61.234 62.300 -0.156 0.000 0.930 201 V CB 1.903 33.203 31.823 -0.872 0.000 1.014 201 V HN 0.932 nan 8.190 nan 0.000 0.425 202 R N 1.635 122.006 120.500 -0.215 0.000 2.888 202 R HA 0.908 5.246 4.340 -0.003 0.000 0.266 202 R C -0.980 175.367 176.300 0.078 0.000 1.020 202 R CA -0.624 55.296 56.100 -0.299 0.000 0.963 202 R CB 2.176 31.922 30.300 -0.923 0.000 1.197 202 R HN 0.541 nan 8.270 nan 0.000 0.481 203 S N -0.056 115.766 115.700 0.203 0.000 2.638 203 S HA 0.658 5.126 4.470 -0.003 0.000 0.302 203 S C -1.051 173.612 174.600 0.106 0.000 1.096 203 S CA -0.965 57.387 58.200 0.253 0.000 0.953 203 S CB 1.856 65.210 63.200 0.258 0.000 1.107 203 S HN 0.586 nan 8.310 nan 0.000 0.503 204 R N 0.505 120.915 120.500 -0.150 0.000 2.566 204 R HA 0.307 4.646 4.340 -0.003 0.000 0.271 204 R C -2.006 174.151 176.300 -0.238 0.000 1.071 204 R CA -0.591 55.277 56.100 -0.387 0.000 0.915 204 R CB 1.001 30.646 30.300 -1.092 0.000 1.228 204 R HN 0.650 nan 8.270 nan 0.000 0.449 205 F N 5.599 125.359 119.950 -0.317 0.000 2.605 205 F HA 0.370 4.895 4.527 -0.003 0.000 0.352 205 F C -0.546 175.119 175.800 -0.225 0.000 1.236 205 F CA 0.094 57.953 58.000 -0.235 0.000 1.267 205 F CB -0.179 38.696 39.000 -0.209 0.000 1.632 205 F HN 0.424 nan 8.300 nan 0.000 0.639 206 N N 4.337 122.821 118.700 -0.359 0.000 2.935 206 N HA 0.228 4.967 4.740 -0.003 0.000 0.248 206 N C -2.913 172.439 175.510 -0.264 0.000 1.276 206 N CA -1.257 51.609 53.050 -0.307 0.000 0.906 206 N CB 2.561 40.875 38.487 -0.288 0.000 1.564 206 N HN -0.019 nan 8.380 nan 0.000 0.500 207 P HA 0.251 nan 4.420 nan 0.000 0.267 207 P C 1.040 178.241 177.300 -0.165 0.000 1.289 207 P CA 0.007 63.006 63.100 -0.168 0.000 0.866 207 P CB 0.703 32.339 31.700 -0.107 0.000 1.309 208 L N -0.953 120.152 121.223 -0.197 0.000 2.209 208 L HA 0.052 4.390 4.340 -0.003 0.000 0.207 208 L C 1.670 178.423 176.870 -0.195 0.000 1.094 208 L CA 1.201 55.955 54.840 -0.143 0.000 0.790 208 L CB -0.303 41.717 42.059 -0.065 0.000 0.932 208 L HN 0.037 nan 8.230 nan 0.000 0.447 209 c N -0.721 117.646 118.600 -0.389 0.000 3.336 209 c HA 0.589 5.158 4.570 -0.003 0.000 0.291 209 c C 1.014 174.942 174.090 -0.270 0.000 1.363 209 c CA -0.283 55.827 56.329 -0.365 0.000 1.737 209 c CB -0.117 42.052 42.510 -0.568 0.000 2.274 209 c HN 0.556 nan 8.230 nan 0.000 0.663 210 G N -0.360 108.222 108.800 -0.362 0.000 2.451 210 G HA2 0.442 4.400 3.960 -0.003 0.000 0.292 210 G HA3 0.442 4.400 3.960 -0.003 0.000 0.292 210 G C -0.967 173.868 174.900 -0.108 0.000 1.427 210 G CA -0.099 44.965 45.100 -0.060 0.000 0.792 210 G HN -0.046 nan 8.290 nan 0.000 0.498 211 S N 0.183 115.869 115.700 -0.022 0.000 2.384 211 S HA 0.587 5.056 4.470 -0.003 0.000 0.227 211 S C 0.628 175.188 174.600 -0.067 0.000 1.257 211 S CA 0.194 58.355 58.200 -0.066 0.000 1.249 211 S CB 0.559 63.730 63.200 -0.049 0.000 1.018 211 S HN 1.285 nan 8.310 nan 0.000 0.478 212 A N 1.173 123.962 122.820 -0.053 0.000 2.498 212 A HA 0.240 4.559 4.320 -0.003 0.000 0.239 212 A C 1.020 178.476 177.584 -0.213 0.000 1.068 212 A CA 0.021 52.012 52.037 -0.077 0.000 0.766 212 A CB 0.292 19.275 19.000 -0.029 0.000 1.003 212 A HN 0.608 nan 8.150 nan 0.000 0.497 213 Q N 0.166 119.828 119.800 -0.230 0.000 2.373 213 Q HA 0.027 4.366 4.340 -0.003 0.000 0.210 213 Q C -0.377 175.352 176.000 -0.452 0.000 0.913 213 Q CA 0.592 56.186 55.803 -0.348 0.000 0.911 213 Q CB 0.167 28.691 28.738 -0.357 0.000 1.040 213 Q HN 0.924 nan 8.270 nan 0.000 0.521 214 H N -1.087 117.858 119.070 -0.208 0.000 2.502 214 H HA 0.149 4.703 4.556 -0.003 0.000 0.327 214 H C -1.112 174.027 175.328 -0.316 0.000 1.099 214 H CA -0.507 55.429 56.048 -0.187 0.000 1.323 214 H CB 0.556 30.226 29.762 -0.154 0.000 1.450 214 H HN 0.069 nan 8.280 nan 0.000 0.502 215 W N 1.503 122.755 121.300 -0.079 0.000 2.375 215 W HA 0.286 4.945 4.660 -0.002 0.000 0.336 215 W C 0.425 176.818 176.519 -0.211 0.000 1.160 215 W CA -0.714 56.519 57.345 -0.186 0.000 1.266 215 W CB 0.828 30.101 29.460 -0.311 0.000 1.195 215 W HN 0.633 nan 8.180 nan 0.000 0.599 216 S N 0.709 116.433 115.700 0.039 0.000 2.580 216 S HA 0.034 4.502 4.470 -0.003 0.000 0.261 216 S C 0.209 174.740 174.600 -0.114 0.000 1.366 216 S CA -0.485 57.703 58.200 -0.019 0.000 0.996 216 S CB 0.440 63.652 63.200 0.020 0.000 0.902 216 S HN 0.563 nan 8.310 nan 0.000 0.566 217 E N -0.072 120.083 120.200 -0.075 0.000 2.409 217 E HA 0.059 4.407 4.350 -0.003 0.000 0.257 217 E C -0.601 175.893 176.600 -0.177 0.000 1.150 217 E CA -0.032 56.293 56.400 -0.125 0.000 0.942 217 E CB 0.352 30.042 29.700 -0.017 0.000 0.979 217 E HN 0.649 nan 8.360 nan 0.000 0.447 218 W N 1.443 122.680 121.300 -0.104 0.000 2.181 218 W HA -0.012 4.647 4.660 -0.002 0.000 0.335 218 W C 1.119 177.532 176.519 -0.177 0.000 1.310 218 W CA -0.446 56.797 57.345 -0.169 0.000 1.226 218 W CB 0.467 29.797 29.460 -0.217 0.000 1.155 218 W HN 0.417 nan 8.180 nan 0.000 0.565 219 S N 2.430 118.201 115.700 0.119 0.000 2.592 219 S HA 0.011 4.480 4.470 -0.003 0.000 0.256 219 S C 0.145 174.711 174.600 -0.056 0.000 1.369 219 S CA -0.557 57.646 58.200 0.005 0.000 0.984 219 S CB 0.198 63.410 63.200 0.020 0.000 0.919 219 S HN 0.428 nan 8.310 nan 0.000 0.576 220 H N 2.367 121.478 119.070 0.070 0.000 2.964 220 H HA 0.215 4.769 4.556 -0.003 0.000 0.328 220 H C -1.963 173.388 175.328 0.037 0.000 1.030 220 H CA -0.891 55.194 56.048 0.061 0.000 1.445 220 H CB -0.275 29.526 29.762 0.065 0.000 1.449 220 H HN 0.547 nan 8.280 nan 0.000 0.581 221 P HA 0.106 nan 4.420 nan 0.000 0.271 221 P C 0.189 177.447 177.300 -0.070 0.000 1.218 221 P CA -0.022 63.080 63.100 0.003 0.000 0.780 221 P CB 0.956 32.663 31.700 0.011 0.000 0.901 222 I N -0.993 119.502 120.570 -0.125 0.000 3.002 222 I HA 0.605 4.774 4.170 -0.003 0.000 0.310 222 I C -0.668 175.336 176.117 -0.188 0.000 1.087 222 I CA -1.005 60.227 61.300 -0.113 0.000 1.017 222 I CB 2.478 40.554 38.000 0.127 0.000 1.226 222 I HN 0.286 nan 8.210 nan 0.000 0.443 223 H N 2.368 121.660 119.070 0.370 0.000 2.768 223 H HA 0.376 4.931 4.556 -0.002 0.000 0.371 223 H C -1.757 173.860 175.328 0.481 0.000 1.151 223 H CA -0.439 55.844 56.048 0.392 0.000 1.165 223 H CB 2.741 32.641 29.762 0.230 0.000 1.722 223 H HN 0.750 nan 8.280 nan 0.000 0.543 224 W N 0.000 121.561 121.300 0.435 0.000 2.388 224 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 224 W CA 0.000 57.535 57.345 0.317 0.000 1.226 224 W CB 0.000 29.652 29.460 0.319 0.000 1.126 224 W HN 0.000 nan 8.180 nan 0.000 0.535