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 2aq3_1_H DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKDG DATA SEQUENCE KVTGGKTcMY GGITKHEGNH FDNGNLQNVL VRVYENKRNT ISFEVQTDKK DATA SEQUENCE SVTAQELDIK ARNFLINKKN LYEFNSSPYE TGYIKFIENN GNTFWYDMMP DATA SEQUENCE APGDKFDQSK YLMMYNDNKT VDSKSVKIEV HLTTKNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.620 176.600 0.033 0.000 1.382 1 E CA 0.000 56.413 56.400 0.022 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 S N 2.499 118.224 115.700 0.041 0.000 2.826 2 S HA 0.338 4.806 4.470 -0.003 0.000 0.193 2 S C -0.038 174.610 174.600 0.080 0.000 0.838 2 S CA 0.053 58.288 58.200 0.057 0.000 0.844 2 S CB 0.306 63.535 63.200 0.048 0.000 0.816 2 S HN 0.554 nan 8.310 nan 0.000 0.626 3 Q N 0.919 120.777 119.800 0.097 0.000 2.825 3 Q HA 0.189 4.527 4.340 -0.003 0.000 0.219 3 Q C -3.282 172.839 176.000 0.201 0.000 0.942 3 Q CA -0.929 54.949 55.803 0.124 0.000 1.147 3 Q CB 1.327 30.130 28.738 0.109 0.000 1.723 3 Q HN 0.119 nan 8.270 nan 0.000 0.541 4 P HA 0.112 nan 4.420 nan 0.000 0.268 4 P C -0.844 176.600 177.300 0.241 0.000 1.282 4 P CA -0.011 63.178 63.100 0.148 0.000 0.880 4 P CB 0.201 31.956 31.700 0.091 0.000 0.971 5 D N 4.642 125.100 120.400 0.097 0.000 2.515 5 D HA -0.040 4.598 4.640 -0.003 0.000 0.230 5 D C -1.773 174.259 176.300 -0.447 0.000 1.181 5 D CA -0.176 53.649 54.000 -0.292 0.000 0.875 5 D CB -0.255 40.318 40.800 -0.379 0.000 1.213 5 D HN 0.332 nan 8.370 nan 0.000 0.478 6 P HA 0.070 nan 4.420 nan 0.000 0.282 6 P C -0.267 176.756 177.300 -0.462 0.000 1.274 6 P CA -0.507 62.169 63.100 -0.707 0.000 0.770 6 P CB 0.687 31.654 31.700 -1.223 0.000 0.867 7 M N 5.894 125.356 119.600 -0.231 0.000 2.207 7 M HA 0.076 4.554 4.480 -0.003 0.000 0.311 7 M C -1.003 175.213 176.300 -0.140 0.000 1.127 7 M CA -1.988 53.221 55.300 -0.153 0.000 1.181 7 M CB -0.087 32.464 32.600 -0.082 0.000 1.409 7 M HN 0.270 nan 8.290 nan 0.000 0.461 8 P HA -0.154 nan 4.420 nan 0.000 0.217 8 P C 0.870 178.156 177.300 -0.023 0.000 1.154 8 P CA 1.238 64.307 63.100 -0.052 0.000 0.841 8 P CB -0.041 31.649 31.700 -0.016 0.000 0.788 9 D N 0.301 120.694 120.400 -0.012 0.000 2.286 9 D HA -0.195 4.443 4.640 -0.003 0.000 0.195 9 D C 0.735 177.040 176.300 0.009 0.000 1.012 9 D CA 1.281 55.285 54.000 0.006 0.000 0.901 9 D CB -0.203 40.598 40.800 0.003 0.000 0.903 9 D HN 0.234 nan 8.370 nan 0.000 0.451 10 D N -0.338 120.051 120.400 -0.019 0.000 2.358 10 D HA 0.140 4.778 4.640 -0.003 0.000 0.224 10 D C 0.139 176.437 176.300 -0.004 0.000 1.123 10 D CA 0.095 54.093 54.000 -0.004 0.000 0.833 10 D CB 0.876 41.672 40.800 -0.006 0.000 0.946 10 D HN 0.230 nan 8.370 nan 0.000 0.505 11 L N 0.315 121.529 121.223 -0.015 0.000 2.436 11 L HA 0.268 4.606 4.340 -0.003 0.000 0.268 11 L C -0.366 176.533 176.870 0.048 0.000 0.974 11 L CA -0.819 54.009 54.840 -0.020 0.000 0.826 11 L CB 2.416 44.472 42.059 -0.005 0.000 1.291 11 L HN -0.041 nan 8.230 nan 0.000 0.406 12 H N 2.374 121.537 119.070 0.155 0.000 2.964 12 H HA 0.122 4.677 4.556 -0.001 0.000 0.328 12 H C -0.525 174.883 175.328 0.134 0.000 1.030 12 H CA -0.007 56.124 56.048 0.138 0.000 1.445 12 H CB 0.520 30.369 29.762 0.144 0.000 1.449 12 H HN 0.311 nan 8.280 nan 0.000 0.581 13 K N 1.333 121.882 120.400 0.249 0.000 2.087 13 K HA 0.168 4.487 4.320 -0.003 0.000 0.255 13 K C 0.631 177.342 176.600 0.186 0.000 0.988 13 K CA -0.221 56.178 56.287 0.186 0.000 0.915 13 K CB 1.478 34.064 32.500 0.143 0.000 1.043 13 K HN 0.689 nan 8.250 nan 0.000 0.457 14 S N -1.464 114.338 115.700 0.171 0.000 2.526 14 S HA -0.071 4.398 4.470 -0.003 0.000 0.220 14 S C 1.682 176.388 174.600 0.176 0.000 1.017 14 S CA 0.319 58.627 58.200 0.180 0.000 0.930 14 S CB 0.019 63.327 63.200 0.180 0.000 0.856 14 S HN 0.594 nan 8.310 nan 0.000 0.497 15 S N 2.080 117.860 115.700 0.132 0.000 2.428 15 S HA 0.050 4.518 4.470 -0.003 0.000 0.230 15 S C 1.411 176.064 174.600 0.087 0.000 1.014 15 S CA 0.516 58.773 58.200 0.095 0.000 0.957 15 S CB -0.656 62.589 63.200 0.074 0.000 0.784 15 S HN 0.615 nan 8.310 nan 0.000 0.499 16 E N 0.275 120.541 120.200 0.109 0.000 2.515 16 E HA 0.064 4.413 4.350 -0.003 0.000 0.201 16 E C -0.403 176.285 176.600 0.146 0.000 1.071 16 E CA 0.139 56.604 56.400 0.108 0.000 0.880 16 E CB -0.069 29.701 29.700 0.116 0.000 0.828 16 E HN 0.669 nan 8.360 nan 0.000 0.540 17 F N 1.352 121.303 119.950 0.003 0.000 2.388 17 F HA 0.142 4.672 4.527 0.005 0.000 0.358 17 F C 0.811 176.594 175.800 -0.029 0.000 1.122 17 F CA -0.635 57.352 58.000 -0.022 0.000 1.056 17 F CB 1.190 40.163 39.000 -0.044 0.000 1.155 17 F HN -0.249 nan 8.300 nan 0.000 0.461 18 T N 1.627 115.909 114.554 -0.454 0.000 3.092 18 T HA 0.392 4.740 4.350 -0.003 0.000 0.258 18 T C 0.960 175.267 174.700 -0.655 0.000 1.031 18 T CA 0.147 61.998 62.100 -0.416 0.000 0.925 18 T CB -0.103 68.638 68.868 -0.212 0.000 1.036 18 T HN 0.627 nan 8.240 nan 0.000 0.544 19 G N 1.245 109.255 108.800 -1.317 0.000 2.975 19 G HA2 0.488 4.446 3.960 -0.003 0.000 0.159 19 G HA3 0.488 4.446 3.960 -0.003 0.000 0.159 19 G C -0.688 173.789 174.900 -0.704 0.000 1.525 19 G CA -0.454 44.099 45.100 -0.911 0.000 1.075 19 G HN 0.317 nan 8.290 nan 0.000 0.574 20 T N 0.789 115.156 114.554 -0.311 0.000 2.791 20 T HA 0.253 4.601 4.350 -0.003 0.000 0.288 20 T C 0.891 175.613 174.700 0.037 0.000 0.999 20 T CA -0.316 61.644 62.100 -0.234 0.000 0.952 20 T CB 1.549 70.236 68.868 -0.301 0.000 0.938 20 T HN 0.296 nan 8.240 nan 0.000 0.444 21 M N 3.000 122.614 119.600 0.022 0.000 2.557 21 M HA 0.152 4.630 4.480 -0.003 0.000 0.259 21 M C 2.114 178.352 176.300 -0.103 0.000 1.086 21 M CA 1.091 56.359 55.300 -0.052 0.000 1.096 21 M CB -0.425 32.178 32.600 0.005 0.000 1.424 21 M HN 0.761 nan 8.290 nan 0.000 0.488 22 G N 0.074 108.822 108.800 -0.087 0.000 2.450 22 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.220 22 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.220 22 G C 1.469 176.426 174.900 0.095 0.000 1.130 22 G CA 0.887 46.069 45.100 0.137 0.000 0.760 22 G HN 0.454 nan 8.290 nan 0.000 0.557 23 N N -0.194 118.519 118.700 0.022 0.000 2.244 23 N HA -0.058 4.681 4.740 -0.003 0.000 0.183 23 N C 2.036 177.557 175.510 0.018 0.000 1.016 23 N CA 1.165 54.274 53.050 0.097 0.000 0.866 23 N CB -0.161 38.436 38.487 0.183 0.000 0.980 23 N HN 0.340 nan 8.380 nan 0.000 0.430 24 M N 1.545 120.882 119.600 -0.438 0.000 2.115 24 M HA -0.022 4.456 4.480 -0.003 0.000 0.261 24 M C 1.939 178.047 176.300 -0.320 0.000 1.079 24 M CA 1.566 56.459 55.300 -0.678 0.000 1.143 24 M CB -0.603 31.254 32.600 -1.238 0.000 1.332 24 M HN -0.134 nan 8.290 nan 0.000 0.421 25 K N -1.146 119.117 120.400 -0.228 0.000 2.127 25 K HA -0.311 4.007 4.320 -0.003 0.000 0.212 25 K C 2.092 178.830 176.600 0.232 0.000 1.050 25 K CA 2.412 58.812 56.287 0.189 0.000 0.929 25 K CB -0.760 31.889 32.500 0.249 0.000 0.715 25 K HN 0.543 nan 8.250 nan 0.000 0.457 26 Y N 1.386 121.726 120.300 0.067 0.000 2.097 26 Y HA -0.271 4.278 4.550 -0.001 0.000 0.282 26 Y C 1.670 177.584 175.900 0.022 0.000 1.152 26 Y CA 1.920 60.033 58.100 0.022 0.000 1.136 26 Y CB -0.438 38.007 38.460 -0.025 0.000 0.975 26 Y HN 0.051 nan 8.280 nan 0.000 0.498 27 L N -0.984 120.222 121.223 -0.027 0.000 2.095 27 L HA -0.389 3.950 4.340 -0.003 0.000 0.229 27 L C 2.040 178.828 176.870 -0.137 0.000 1.097 27 L CA 2.466 57.312 54.840 0.010 0.000 0.813 27 L CB -1.192 40.737 42.059 -0.216 0.000 0.907 27 L HN 0.383 nan 8.230 nan 0.000 0.445 28 Y N -2.230 118.275 120.300 0.343 0.000 2.462 28 Y HA 0.123 4.671 4.550 -0.003 0.000 0.253 28 Y C 0.808 176.874 175.900 0.276 0.000 1.095 28 Y CA -0.764 57.543 58.100 0.344 0.000 1.283 28 Y CB 0.270 38.990 38.460 0.433 0.000 1.138 28 Y HN 0.064 nan 8.280 nan 0.000 0.522 29 D N 1.865 122.461 120.400 0.327 0.000 2.352 29 D HA 0.015 4.653 4.640 -0.003 0.000 0.245 29 D C -0.547 175.859 176.300 0.177 0.000 1.224 29 D CA -0.011 54.127 54.000 0.232 0.000 0.879 29 D CB -0.106 40.806 40.800 0.188 0.000 1.057 29 D HN 0.119 nan 8.370 nan 0.000 0.491 30 D N 3.279 123.802 120.400 0.205 0.000 3.061 30 D HA -0.312 4.327 4.640 -0.003 0.000 0.203 30 D C -1.430 174.971 176.300 0.168 0.000 1.245 30 D CA 1.308 55.434 54.000 0.209 0.000 0.812 30 D CB -0.818 40.068 40.800 0.143 0.000 0.857 30 D HN 0.622 nan 8.370 nan 0.000 0.387 31 H N 2.066 121.168 119.070 0.054 0.000 3.235 31 H HA 0.487 5.042 4.556 -0.002 0.000 0.324 31 H C -1.720 173.600 175.328 -0.013 0.000 1.059 31 H CA -0.719 55.256 56.048 -0.122 0.000 1.497 31 H CB 0.076 29.673 29.762 -0.274 0.000 1.986 31 H HN 0.212 nan 8.280 nan 0.000 0.444 32 Y N 1.591 121.676 120.300 -0.358 0.000 2.625 32 Y HA 0.679 5.227 4.550 -0.003 0.000 0.338 32 Y C -1.918 173.742 175.900 -0.399 0.000 1.123 32 Y CA -1.475 56.332 58.100 -0.488 0.000 1.046 32 Y CB 0.660 38.711 38.460 -0.683 0.000 1.299 32 Y HN 0.340 nan 8.280 nan 0.000 0.464 33 V N 2.592 122.343 119.914 -0.272 0.000 2.427 33 V HA 0.710 4.829 4.120 -0.003 0.000 0.286 33 V C -0.548 175.445 176.094 -0.169 0.000 1.034 33 V CA 0.036 62.228 62.300 -0.180 0.000 0.893 33 V CB 1.466 33.167 31.823 -0.203 0.000 0.982 33 V HN 0.938 nan 8.190 nan 0.000 0.452 34 S N 4.575 120.249 115.700 -0.043 0.000 2.572 34 S HA 0.923 5.391 4.470 -0.003 0.000 0.274 34 S C -0.920 173.705 174.600 0.041 0.000 1.150 34 S CA 0.007 58.208 58.200 0.001 0.000 0.944 34 S CB 1.963 65.218 63.200 0.093 0.000 1.071 34 S HN 1.546 nan 8.310 nan 0.000 0.479 35 A N 2.182 125.018 122.820 0.026 0.000 2.574 35 A HA 0.855 5.173 4.320 -0.003 0.000 0.297 35 A C -0.330 177.277 177.584 0.040 0.000 1.062 35 A CA -0.399 51.655 52.037 0.028 0.000 0.686 35 A CB 1.549 20.544 19.000 -0.008 0.000 1.285 35 A HN 1.747 nan 8.150 nan 0.000 0.403 36 T N -0.773 113.822 114.554 0.067 0.000 2.809 36 T HA 0.637 4.985 4.350 -0.003 0.000 0.284 36 T C -0.410 174.312 174.700 0.036 0.000 0.992 36 T CA -0.289 61.882 62.100 0.119 0.000 0.957 36 T CB 0.801 69.782 68.868 0.188 0.000 0.942 36 T HN 1.593 nan 8.240 nan 0.000 0.439 37 K N 1.436 121.820 120.400 -0.026 0.000 3.729 37 K HA -0.064 4.255 4.320 -0.003 0.000 0.292 37 K C -0.629 175.890 176.600 -0.136 0.000 1.118 37 K CA 0.527 56.620 56.287 -0.325 0.000 0.885 37 K CB -2.000 30.197 32.500 -0.504 0.000 1.391 37 K HN 1.207 nan 8.250 nan 0.000 0.448 38 V N -2.220 117.667 119.914 -0.044 0.000 3.182 38 V HA 0.797 4.916 4.120 -0.003 0.000 0.308 38 V C -0.730 175.469 176.094 0.176 0.000 1.240 38 V CA -1.069 61.261 62.300 0.051 0.000 1.063 38 V CB 2.170 34.037 31.823 0.075 0.000 1.076 38 V HN 0.256 nan 8.190 nan 0.000 0.446 39 K N 0.761 121.312 120.400 0.252 0.000 2.508 39 K HA 0.576 4.895 4.320 -0.003 0.000 0.260 39 K C -0.285 176.394 176.600 0.132 0.000 0.949 39 K CA -0.120 56.331 56.287 0.273 0.000 0.834 39 K CB 2.390 34.964 32.500 0.122 0.000 1.365 39 K HN 1.254 nan 8.250 nan 0.000 0.437 40 S N 0.885 116.464 115.700 -0.201 0.000 2.549 40 S HA 0.069 4.537 4.470 -0.003 0.000 0.286 40 S C 0.611 175.047 174.600 -0.274 0.000 1.314 40 S CA -0.325 57.461 58.200 -0.689 0.000 1.062 40 S CB 0.864 63.682 63.200 -0.636 0.000 0.865 40 S HN 0.347 nan 8.310 nan 0.000 0.498 41 V N 2.341 122.103 119.914 -0.252 0.000 3.556 41 V HA 0.340 4.458 4.120 -0.003 0.000 0.287 41 V C 0.371 176.418 176.094 -0.078 0.000 1.422 41 V CA 0.718 62.957 62.300 -0.103 0.000 1.038 41 V CB -0.288 31.508 31.823 -0.044 0.000 0.850 41 V HN 1.050 nan 8.190 nan 0.000 0.437 42 D N -0.302 120.027 120.400 -0.118 0.000 2.918 42 D HA 0.218 4.856 4.640 -0.003 0.000 0.342 42 D C -1.697 174.539 176.300 -0.107 0.000 1.403 42 D CA -0.312 53.644 54.000 -0.073 0.000 0.776 42 D CB 1.271 42.063 40.800 -0.014 0.000 1.365 42 D HN 0.010 nan 8.370 nan 0.000 0.468 43 K N -0.192 120.174 120.400 -0.057 0.000 2.469 43 K HA 0.362 4.680 4.320 -0.003 0.000 0.268 43 K C -0.831 175.793 176.600 0.041 0.000 1.027 43 K CA -0.640 55.610 56.287 -0.062 0.000 0.893 43 K CB 0.947 33.399 32.500 -0.079 0.000 1.460 43 K HN 0.459 nan 8.250 nan 0.000 0.449 44 F N 0.346 120.219 119.950 -0.128 0.000 2.429 44 F HA 0.297 4.823 4.527 -0.002 0.000 0.245 44 F C 0.300 176.049 175.800 -0.084 0.000 1.048 44 F CA -0.272 57.690 58.000 -0.064 0.000 1.013 44 F CB 0.068 39.042 39.000 -0.043 0.000 1.141 44 F HN 0.306 nan 8.300 nan 0.000 0.653 45 L N 0.553 121.615 121.223 -0.268 0.000 2.490 45 L HA 0.338 4.676 4.340 -0.003 0.000 0.245 45 L C 1.631 178.343 176.870 -0.264 0.000 1.185 45 L CA 0.790 55.409 54.840 -0.369 0.000 0.813 45 L CB 0.267 42.065 42.059 -0.435 0.000 1.233 45 L HN 0.493 nan 8.230 nan 0.000 0.489 46 A N 0.406 123.084 122.820 -0.237 0.000 1.863 46 A HA -0.267 4.051 4.320 -0.003 0.000 0.218 46 A C 1.372 178.921 177.584 -0.059 0.000 1.233 46 A CA 2.346 54.324 52.037 -0.098 0.000 0.655 46 A CB -1.589 17.419 19.000 0.012 0.000 0.839 46 A HN 0.953 nan 8.150 nan 0.000 0.454 47 H N -0.203 118.878 119.070 0.019 0.000 2.770 47 H HA 0.490 5.044 4.556 -0.003 0.000 0.315 47 H C -0.756 174.598 175.328 0.045 0.000 1.127 47 H CA -0.020 56.051 56.048 0.039 0.000 1.155 47 H CB -0.819 28.973 29.762 0.050 0.000 1.397 47 H HN 0.627 nan 8.280 nan 0.000 0.538 48 D N -0.730 119.655 120.400 -0.024 0.000 2.626 48 D HA 0.555 5.193 4.640 -0.003 0.000 0.278 48 D C -0.985 175.276 176.300 -0.065 0.000 1.211 48 D CA -0.938 53.053 54.000 -0.015 0.000 0.903 48 D CB 1.536 42.306 40.800 -0.049 0.000 1.408 48 D HN 0.174 nan 8.370 nan 0.000 0.454 49 L N -0.857 120.304 121.223 -0.104 0.000 2.376 49 L HA 0.613 4.951 4.340 -0.003 0.000 0.258 49 L C -0.992 175.672 176.870 -0.343 0.000 1.013 49 L CA -0.904 53.806 54.840 -0.218 0.000 0.822 49 L CB 2.302 44.216 42.059 -0.241 0.000 1.388 49 L HN 0.439 nan 8.230 nan 0.000 0.413 50 I N 1.120 121.421 120.570 -0.449 0.000 2.410 50 I HA 0.370 4.538 4.170 -0.003 0.000 0.286 50 I C -1.318 174.530 176.117 -0.449 0.000 1.009 50 I CA -0.281 60.789 61.300 -0.382 0.000 1.111 50 I CB 1.220 39.059 38.000 -0.269 0.000 1.262 50 I HN 0.357 nan 8.210 nan 0.000 0.443 51 Y N 4.288 124.538 120.300 -0.083 0.000 2.360 51 Y HA 0.327 4.875 4.550 -0.003 0.000 0.337 51 Y C 0.483 176.386 175.900 0.005 0.000 1.039 51 Y CA -0.943 57.140 58.100 -0.029 0.000 1.109 51 Y CB 0.943 39.383 38.460 -0.033 0.000 1.201 51 Y HN 0.425 nan 8.280 nan 0.000 0.458 52 N N 3.355 122.141 118.700 0.143 0.000 2.971 52 N HA 0.150 4.888 4.740 -0.003 0.000 0.294 52 N C -0.886 174.718 175.510 0.157 0.000 1.210 52 N CA 0.121 53.255 53.050 0.140 0.000 1.157 52 N CB -0.535 38.013 38.487 0.100 0.000 1.450 52 N HN 0.497 nan 8.380 nan 0.000 0.527 53 I N -0.243 120.438 120.570 0.185 0.000 2.575 53 I HA 0.050 4.219 4.170 -0.003 0.000 0.285 53 I C 1.038 177.272 176.117 0.194 0.000 1.085 53 I CA 0.041 61.443 61.300 0.169 0.000 1.403 53 I CB 0.851 38.947 38.000 0.160 0.000 1.409 53 I HN 0.160 nan 8.210 nan 0.000 0.557 54 S N 3.344 119.106 115.700 0.102 0.000 2.593 54 S HA 0.365 4.833 4.470 -0.003 0.000 0.297 54 S C -0.741 173.773 174.600 -0.142 0.000 1.112 54 S CA -0.857 57.340 58.200 -0.005 0.000 1.043 54 S CB 1.211 64.397 63.200 -0.022 0.000 1.054 54 S HN 0.633 nan 8.310 nan 0.000 0.516 55 D N 1.346 121.455 120.400 -0.485 0.000 2.350 55 D HA 0.262 4.900 4.640 -0.003 0.000 0.249 55 D C 0.102 176.265 176.300 -0.229 0.000 1.119 55 D CA -0.204 53.478 54.000 -0.529 0.000 0.886 55 D CB 0.563 40.717 40.800 -1.077 0.000 1.195 55 D HN 0.569 nan 8.370 nan 0.000 0.437 56 K N 3.461 123.776 120.400 -0.142 0.000 3.084 56 K HA 0.240 4.559 4.320 -0.003 0.000 0.210 56 K C -0.205 176.357 176.600 -0.063 0.000 1.137 56 K CA -0.687 55.554 56.287 -0.076 0.000 1.010 56 K CB 0.428 32.908 32.500 -0.033 0.000 0.806 56 K HN 0.310 nan 8.250 nan 0.000 0.460 57 K N 0.034 120.389 120.400 -0.075 0.000 2.997 57 K HA 0.224 4.542 4.320 -0.003 0.000 0.259 57 K C 0.606 177.179 176.600 -0.045 0.000 2.334 57 K CA -0.218 56.036 56.287 -0.054 0.000 1.377 57 K CB 0.337 32.798 32.500 -0.065 0.000 2.602 57 K HN 0.058 nan 8.250 nan 0.000 0.425 58 L N 1.073 122.266 121.223 -0.050 0.000 2.793 58 L HA 0.468 4.807 4.340 -0.003 0.000 0.242 58 L C 0.005 176.827 176.870 -0.079 0.000 1.315 58 L CA -0.851 53.963 54.840 -0.043 0.000 1.263 58 L CB 0.579 42.628 42.059 -0.017 0.000 2.076 58 L HN 0.130 nan 8.230 nan 0.000 0.575 59 K N 0.433 120.783 120.400 -0.083 0.000 3.253 59 K HA 0.245 4.563 4.320 -0.003 0.000 0.174 59 K C -0.163 176.368 176.600 -0.116 0.000 1.071 59 K CA -0.139 56.077 56.287 -0.119 0.000 0.836 59 K CB 0.580 33.031 32.500 -0.081 0.000 0.922 59 K HN 0.273 nan 8.250 nan 0.000 0.565 60 N N 0.582 119.200 118.700 -0.136 0.000 2.405 60 N HA 0.026 4.764 4.740 -0.003 0.000 0.175 60 N C -0.326 175.282 175.510 0.162 0.000 1.051 60 N CA 0.723 53.797 53.050 0.041 0.000 0.899 60 N CB 0.275 38.885 38.487 0.204 0.000 1.000 60 N HN 0.411 nan 8.380 nan 0.000 0.451 61 Y N -3.012 117.352 120.300 0.106 0.000 2.788 61 Y HA 0.453 5.001 4.550 -0.003 0.000 0.335 61 Y C -1.214 174.716 175.900 0.050 0.000 1.287 61 Y CA -1.330 56.819 58.100 0.082 0.000 1.068 61 Y CB 0.476 38.984 38.460 0.079 0.000 1.340 61 Y HN -0.131 nan 8.280 nan 0.000 0.449 62 D N -1.183 119.386 120.400 0.283 0.000 2.825 62 D HA 0.198 4.837 4.640 -0.003 0.000 0.294 62 D C -1.258 175.179 176.300 0.229 0.000 1.651 62 D CA -0.354 53.755 54.000 0.180 0.000 0.847 62 D CB -0.096 40.726 40.800 0.038 0.000 1.389 62 D HN 0.682 nan 8.370 nan 0.000 0.426 63 K N -0.203 120.388 120.400 0.317 0.000 2.572 63 K HA 0.581 4.900 4.320 -0.003 0.000 0.263 63 K C -1.557 175.170 176.600 0.211 0.000 0.932 63 K CA -0.933 55.510 56.287 0.259 0.000 0.838 63 K CB 2.907 35.575 32.500 0.280 0.000 1.366 63 K HN -0.130 nan 8.250 nan 0.000 0.425 64 V N 2.076 122.021 119.914 0.051 0.000 2.444 64 V HA 0.336 4.455 4.120 -0.003 0.000 0.294 64 V C -0.464 175.461 176.094 -0.282 0.000 1.022 64 V CA -0.779 61.427 62.300 -0.157 0.000 0.850 64 V CB 1.587 33.312 31.823 -0.163 0.000 0.992 64 V HN 0.660 nan 8.190 nan 0.000 0.426 65 K N 2.910 122.971 120.400 -0.566 0.000 2.211 65 K HA 0.569 4.887 4.320 -0.003 0.000 0.275 65 K C -0.584 175.779 176.600 -0.395 0.000 1.024 65 K CA -0.124 55.774 56.287 -0.648 0.000 0.887 65 K CB 1.579 33.347 32.500 -1.219 0.000 1.084 65 K HN 0.707 nan 8.250 nan 0.000 0.463 66 T N 2.754 117.175 114.554 -0.222 0.000 2.856 66 T HA 0.236 4.584 4.350 -0.003 0.000 0.283 66 T C -1.418 173.226 174.700 -0.095 0.000 1.008 66 T CA -0.725 61.281 62.100 -0.157 0.000 0.997 66 T CB 1.016 69.848 68.868 -0.060 0.000 0.992 66 T HN 0.762 nan 8.240 nan 0.000 0.454 67 E N 5.549 125.705 120.200 -0.074 0.000 2.185 67 E HA 0.566 4.914 4.350 -0.003 0.000 0.261 67 E C -0.901 175.825 176.600 0.211 0.000 0.879 67 E CA -0.798 55.640 56.400 0.065 0.000 0.756 67 E CB 0.946 30.675 29.700 0.047 0.000 1.152 67 E HN 0.478 nan 8.360 nan 0.000 0.416 68 L N 2.984 124.329 121.223 0.203 0.000 2.567 68 L HA 0.261 4.599 4.340 -0.003 0.000 0.238 68 L C 1.002 177.967 176.870 0.159 0.000 1.168 68 L CA -0.661 54.284 54.840 0.174 0.000 0.817 68 L CB 0.343 42.500 42.059 0.164 0.000 1.409 68 L HN 0.717 nan 8.230 nan 0.000 0.502 69 L N 0.475 121.752 121.223 0.091 0.000 2.607 69 L HA 0.258 4.596 4.340 -0.003 0.000 0.228 69 L C -0.319 176.525 176.870 -0.044 0.000 1.123 69 L CA 0.462 55.308 54.840 0.011 0.000 0.890 69 L CB -0.409 41.651 42.059 0.003 0.000 1.103 69 L HN 0.896 nan 8.230 nan 0.000 0.468 70 N N -3.815 114.890 118.700 0.009 0.000 3.501 70 N HA -0.009 4.729 4.740 -0.003 0.000 0.235 70 N C 0.060 175.637 175.510 0.111 0.000 1.442 70 N CA -0.229 52.824 53.050 0.005 0.000 0.872 70 N CB 0.042 38.527 38.487 -0.004 0.000 1.414 70 N HN -0.054 nan 8.380 nan 0.000 0.485 71 E N -0.745 119.520 120.200 0.107 0.000 2.153 71 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 71 E C 0.092 176.738 176.600 0.077 0.000 0.988 71 E CA 1.561 58.027 56.400 0.110 0.000 0.811 71 E CB -0.043 29.707 29.700 0.084 0.000 0.746 71 E HN 0.527 nan 8.360 nan 0.000 0.466 72 D N 0.720 121.153 120.400 0.055 0.000 2.078 72 D HA -0.188 4.451 4.640 -0.003 0.000 0.193 72 D C 2.122 178.452 176.300 0.050 0.000 0.990 72 D CA 0.746 54.768 54.000 0.037 0.000 0.827 72 D CB -0.525 40.287 40.800 0.021 0.000 0.975 72 D HN 0.209 nan 8.370 nan 0.000 0.451 73 L N 0.560 121.830 121.223 0.079 0.000 2.103 73 L HA -0.294 4.044 4.340 -0.003 0.000 0.215 73 L C 2.315 179.323 176.870 0.229 0.000 1.080 73 L CA 1.554 56.480 54.840 0.144 0.000 0.764 73 L CB -0.183 41.974 42.059 0.163 0.000 0.890 73 L HN 0.013 nan 8.230 nan 0.000 0.435 74 A N -1.137 121.792 122.820 0.182 0.000 1.903 74 A HA -0.141 4.177 4.320 -0.003 0.000 0.213 74 A C 2.208 179.862 177.584 0.118 0.000 1.185 74 A CA 0.942 53.088 52.037 0.181 0.000 0.628 74 A CB -0.267 18.811 19.000 0.130 0.000 0.830 74 A HN 0.228 nan 8.150 nan 0.000 0.446 75 K N 0.157 120.597 120.400 0.066 0.000 2.097 75 K HA -0.293 4.025 4.320 -0.003 0.000 0.214 75 K C 2.131 178.733 176.600 0.004 0.000 1.052 75 K CA 2.117 58.420 56.287 0.026 0.000 0.932 75 K CB -0.291 32.217 32.500 0.012 0.000 0.716 75 K HN 0.594 nan 8.250 nan 0.000 0.455 76 K N 0.386 120.769 120.400 -0.028 0.000 1.969 76 K HA -0.196 4.123 4.320 -0.003 0.000 0.216 76 K C 1.960 178.465 176.600 -0.159 0.000 1.048 76 K CA 1.973 58.161 56.287 -0.165 0.000 0.948 76 K CB -0.268 32.026 32.500 -0.343 0.000 0.726 76 K HN 0.136 nan 8.250 nan 0.000 0.442 77 Y N 1.126 121.460 120.300 0.057 0.000 2.529 77 Y HA 0.074 4.623 4.550 -0.002 0.000 0.290 77 Y C 1.860 177.806 175.900 0.077 0.000 1.177 77 Y CA 0.418 58.568 58.100 0.082 0.000 1.305 77 Y CB -0.210 38.322 38.460 0.121 0.000 1.047 77 Y HN 0.215 nan 8.280 nan 0.000 0.522 78 K N 0.614 121.114 120.400 0.167 0.000 2.334 78 K HA -0.308 4.011 4.320 -0.003 0.000 0.204 78 K C 0.549 177.186 176.600 0.061 0.000 1.043 78 K CA 2.337 58.670 56.287 0.077 0.000 0.933 78 K CB -0.062 32.460 32.500 0.036 0.000 0.734 78 K HN 0.320 nan 8.250 nan 0.000 0.479 79 D N -1.029 119.431 120.400 0.099 0.000 2.411 79 D HA 0.018 4.656 4.640 -0.003 0.000 0.374 79 D C -0.748 175.608 176.300 0.094 0.000 1.187 79 D CA -0.127 53.915 54.000 0.070 0.000 0.928 79 D CB 0.306 41.128 40.800 0.038 0.000 1.402 79 D HN 0.075 nan 8.370 nan 0.000 0.478 80 E N 0.591 120.875 120.200 0.140 0.000 2.459 80 E HA 0.077 4.426 4.350 -0.003 0.000 0.264 80 E C -0.266 176.438 176.600 0.173 0.000 1.055 80 E CA 0.225 56.725 56.400 0.167 0.000 0.957 80 E CB 0.877 30.740 29.700 0.271 0.000 0.952 80 E HN -0.178 nan 8.360 nan 0.000 0.448 81 V N 4.516 124.515 119.914 0.142 0.000 2.583 81 V HA 0.373 4.491 4.120 -0.003 0.000 0.287 81 V C 0.172 176.364 176.094 0.163 0.000 1.051 81 V CA -0.146 62.218 62.300 0.107 0.000 1.010 81 V CB 0.765 32.606 31.823 0.029 0.000 0.988 81 V HN 0.538 nan 8.190 nan 0.000 0.478 82 V N 1.399 121.387 119.914 0.123 0.000 3.165 82 V HA 0.778 4.896 4.120 -0.003 0.000 0.309 82 V C -1.187 174.955 176.094 0.081 0.000 1.267 82 V CA -0.961 61.414 62.300 0.124 0.000 1.067 82 V CB 2.508 34.361 31.823 0.051 0.000 1.082 82 V HN 0.693 nan 8.190 nan 0.000 0.451 83 D N -0.301 120.139 120.400 0.067 0.000 2.497 83 D HA 0.819 5.458 4.640 -0.003 0.000 0.243 83 D C -1.274 174.973 176.300 -0.089 0.000 1.039 83 D CA -0.282 53.745 54.000 0.045 0.000 1.052 83 D CB 2.449 43.336 40.800 0.144 0.000 1.344 83 D HN 0.646 nan 8.370 nan 0.000 0.553 84 V N 0.603 120.477 119.914 -0.066 0.000 2.752 84 V HA 0.337 4.455 4.120 -0.003 0.000 0.302 84 V C -1.554 174.555 176.094 0.024 0.000 1.133 84 V CA -0.873 61.358 62.300 -0.116 0.000 0.919 84 V CB 1.793 33.465 31.823 -0.252 0.000 1.026 84 V HN 0.583 nan 8.190 nan 0.000 0.429 85 Y N 1.928 122.171 120.300 -0.095 0.000 2.492 85 Y HA 0.878 5.426 4.550 -0.003 0.000 0.346 85 Y C 0.213 176.061 175.900 -0.087 0.000 0.997 85 Y CA 0.244 58.307 58.100 -0.062 0.000 1.025 85 Y CB 2.562 40.979 38.460 -0.073 0.000 1.263 85 Y HN 1.018 nan 8.280 nan 0.000 0.454 86 G N 1.666 110.492 108.800 0.043 0.000 2.411 86 G HA2 0.358 4.317 3.960 -0.003 0.000 0.295 86 G HA3 0.358 4.317 3.960 -0.003 0.000 0.295 86 G C -1.775 173.083 174.900 -0.070 0.000 1.542 86 G CA -0.618 44.489 45.100 0.012 0.000 0.814 86 G HN 0.743 nan 8.290 nan 0.000 0.557 87 S N -0.644 115.040 115.700 -0.025 0.000 2.562 87 S HA 0.657 5.126 4.470 -0.003 0.000 0.275 87 S C 0.188 174.799 174.600 0.019 0.000 1.281 87 S CA -0.137 58.005 58.200 -0.096 0.000 1.045 87 S CB 0.434 63.578 63.200 -0.094 0.000 0.962 87 S HN 1.120 nan 8.310 nan 0.000 0.503 88 N N 1.835 120.501 118.700 -0.056 0.000 2.249 88 N HA 0.600 5.338 4.740 -0.003 0.000 0.296 88 N C -1.202 174.424 175.510 0.194 0.000 1.051 88 N CA -1.033 51.983 53.050 -0.058 0.000 0.815 88 N CB 1.121 39.404 38.487 -0.340 0.000 1.487 88 N HN 0.680 nan 8.380 nan 0.000 0.475 89 Y N -0.841 119.438 120.300 -0.035 0.000 2.534 89 Y HA 0.542 5.090 4.550 -0.003 0.000 0.329 89 Y C -0.373 175.397 175.900 -0.217 0.000 1.154 89 Y CA -1.050 57.079 58.100 0.049 0.000 1.192 89 Y CB 0.658 39.172 38.460 0.091 0.000 1.275 89 Y HN 0.553 nan 8.280 nan 0.000 0.491 90 Y N -0.157 120.249 120.300 0.178 0.000 2.589 90 Y HA 0.330 4.879 4.550 -0.002 0.000 0.271 90 Y C 0.252 176.165 175.900 0.022 0.000 1.107 90 Y CA -0.455 57.650 58.100 0.009 0.000 1.273 90 Y CB 0.345 38.807 38.460 0.003 0.000 1.266 90 Y HN 0.350 nan 8.280 nan 0.000 0.504 91 V N 2.879 122.956 119.914 0.270 0.000 2.405 91 V HA 0.133 4.252 4.120 -0.003 0.000 0.264 91 V C -0.325 175.849 176.094 0.134 0.000 1.048 91 V CA -0.021 62.353 62.300 0.124 0.000 0.966 91 V CB 0.127 32.001 31.823 0.085 0.000 1.015 91 V HN 0.604 nan 8.190 nan 0.000 0.477 92 N N 2.055 120.759 118.700 0.006 0.000 2.990 92 N HA -0.158 4.580 4.740 -0.003 0.000 0.247 92 N C -0.289 175.195 175.510 -0.043 0.000 1.096 92 N CA 0.845 53.913 53.050 0.029 0.000 0.797 92 N CB -1.566 37.004 38.487 0.139 0.000 1.114 92 N HN 0.730 nan 8.380 nan 0.000 0.549 93 c N 1.747 120.159 118.600 -0.313 0.000 2.281 93 c HA 0.627 5.195 4.570 -0.003 0.000 0.336 93 c C -0.697 172.983 174.090 -0.684 0.000 1.217 93 c CA -0.309 55.801 56.329 -0.365 0.000 1.730 93 c CB -1.319 40.970 42.510 -0.368 0.000 2.338 93 c HN 0.268 nan 8.230 nan 0.000 0.521 94 Y N 6.064 126.321 120.300 -0.072 0.000 2.386 94 Y HA 0.668 5.216 4.550 -0.004 0.000 0.334 94 Y C -0.190 175.490 175.900 -0.367 0.000 1.002 94 Y CA -0.968 57.011 58.100 -0.201 0.000 1.068 94 Y CB 1.374 39.751 38.460 -0.139 0.000 1.203 94 Y HN 0.729 nan 8.280 nan 0.000 0.443 95 F N -0.446 119.264 119.950 -0.400 0.000 2.651 95 F HA 0.597 5.122 4.527 -0.003 0.000 0.327 95 F C -0.978 174.668 175.800 -0.256 0.000 1.133 95 F CA -1.071 56.482 58.000 -0.744 0.000 1.076 95 F CB 0.619 39.205 39.000 -0.689 0.000 1.315 95 F HN 0.207 nan 8.300 nan 0.000 0.499 96 S N 2.670 118.432 115.700 0.103 0.000 2.560 96 S HA 0.474 4.942 4.470 -0.003 0.000 0.284 96 S C 0.177 174.934 174.600 0.262 0.000 1.327 96 S CA 0.384 58.721 58.200 0.227 0.000 1.055 96 S CB 1.263 64.677 63.200 0.357 0.000 0.868 96 S HN 0.825 nan 8.310 nan 0.000 0.506 97 S N 1.159 116.938 115.700 0.132 0.000 3.881 97 S HA 0.520 4.989 4.470 -0.003 0.000 0.189 97 S C 0.747 175.400 174.600 0.087 0.000 1.135 97 S CA -0.466 57.817 58.200 0.139 0.000 1.435 97 S CB 0.310 63.568 63.200 0.096 0.000 1.506 97 S HN 0.718 nan 8.310 nan 0.000 0.814 98 K N -0.102 120.333 120.400 0.058 0.000 2.826 98 K HA 0.150 4.468 4.320 -0.003 0.000 0.187 98 K C -1.319 175.295 176.600 0.023 0.000 1.662 98 K CA 0.332 56.643 56.287 0.040 0.000 1.307 98 K CB 0.507 33.033 32.500 0.044 0.000 1.792 98 K HN 0.561 nan 8.250 nan 0.000 0.618 99 D N 1.528 121.938 120.400 0.017 0.000 3.666 99 D HA -0.151 4.487 4.640 -0.003 0.000 0.220 99 D C -0.530 175.772 176.300 0.003 0.000 1.105 99 D CA 1.617 55.614 54.000 -0.005 0.000 1.111 99 D CB -0.451 40.333 40.800 -0.026 0.000 0.790 99 D HN 0.488 nan 8.370 nan 0.000 0.389 100 G N -0.134 108.671 108.800 0.009 0.000 2.571 100 G HA2 0.569 4.527 3.960 -0.003 0.000 0.304 100 G HA3 0.569 4.527 3.960 -0.003 0.000 0.304 100 G C 0.612 175.516 174.900 0.007 0.000 1.314 100 G CA 0.181 45.287 45.100 0.010 0.000 0.975 100 G HN 0.686 nan 8.290 nan 0.000 0.485 101 K N 0.081 120.484 120.400 0.005 0.000 3.077 101 K HA -0.158 4.160 4.320 -0.003 0.000 0.254 101 K C 1.187 177.787 176.600 -0.001 0.000 0.879 101 K CA 1.154 57.442 56.287 0.002 0.000 0.647 101 K CB -2.253 30.248 32.500 0.002 0.000 1.373 101 K HN 1.619 nan 8.250 nan 0.000 0.478 102 V N 0.343 120.249 119.914 -0.013 0.000 3.096 102 V HA -0.218 3.901 4.120 -0.003 0.000 0.265 102 V C 1.637 177.716 176.094 -0.025 0.000 1.226 102 V CA 1.936 64.221 62.300 -0.025 0.000 1.385 102 V CB -2.070 29.741 31.823 -0.020 0.000 1.251 102 V HN 0.934 nan 8.190 nan 0.000 0.508 103 T N -1.178 113.364 114.554 -0.021 0.000 1.812 103 T HA 0.540 4.888 4.350 -0.003 0.000 0.173 103 T C 1.597 176.288 174.700 -0.016 0.000 0.710 103 T CA 1.191 63.280 62.100 -0.019 0.000 1.065 103 T CB 0.755 69.616 68.868 -0.011 0.000 3.214 103 T HN 0.694 nan 8.240 nan 0.000 0.403 104 G N 0.793 109.591 108.800 -0.004 0.000 3.403 104 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.226 104 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.226 104 G C 1.216 176.128 174.900 0.020 0.000 1.312 104 G CA 1.130 46.234 45.100 0.008 0.000 1.060 104 G HN 2.064 nan 8.290 nan 0.000 0.574 105 G N -1.664 107.155 108.800 0.031 0.000 2.674 105 G HA2 0.415 4.373 3.960 -0.003 0.000 0.686 105 G HA3 0.415 4.373 3.960 -0.003 0.000 0.686 105 G C -0.887 174.089 174.900 0.126 0.000 1.195 105 G CA 0.365 45.517 45.100 0.086 0.000 0.776 105 G HN 1.080 nan 8.290 nan 0.000 0.654 106 K N 0.230 120.709 120.400 0.132 0.000 2.588 106 K HA 0.667 4.986 4.320 -0.003 0.000 0.250 106 K C -0.672 175.904 176.600 -0.040 0.000 0.972 106 K CA -0.519 55.786 56.287 0.030 0.000 0.821 106 K CB 2.346 34.670 32.500 -0.294 0.000 1.249 106 K HN 0.766 nan 8.250 nan 0.000 0.442 107 T N 0.846 115.280 114.554 -0.200 0.000 2.901 107 T HA 0.643 4.992 4.350 -0.003 0.000 0.293 107 T C -1.220 173.153 174.700 -0.544 0.000 1.084 107 T CA -0.392 61.322 62.100 -0.643 0.000 1.008 107 T CB 1.013 69.196 68.868 -1.141 0.000 1.170 107 T HN 0.658 nan 8.240 nan 0.000 0.509 108 c N 4.254 122.395 118.600 -0.765 0.000 2.802 108 c HA 0.902 5.470 4.570 -0.003 0.000 0.307 108 c C -0.031 173.578 174.090 -0.801 0.000 1.222 108 c CA -0.702 55.162 56.329 -0.775 0.000 1.580 108 c CB 1.271 43.109 42.510 -1.120 0.000 2.119 108 c HN 1.029 nan 8.230 nan 0.000 0.479 109 M N 0.952 120.215 119.600 -0.562 0.000 3.695 109 M HA 0.648 5.127 4.480 -0.003 0.000 0.327 109 M C -2.156 173.952 176.300 -0.320 0.000 1.551 109 M CA -0.619 54.511 55.300 -0.284 0.000 0.814 109 M CB 1.705 34.225 32.600 -0.133 0.000 2.062 109 M HN 0.608 nan 8.290 nan 0.000 0.452 110 Y N 0.141 120.505 120.300 0.107 0.000 2.386 110 Y HA 0.592 5.140 4.550 -0.003 0.000 0.334 110 Y C 0.649 176.593 175.900 0.074 0.000 1.002 110 Y CA 0.496 58.662 58.100 0.111 0.000 1.068 110 Y CB 1.998 40.555 38.460 0.161 0.000 1.203 110 Y HN 1.151 nan 8.280 nan 0.000 0.443 111 G N 1.509 110.413 108.800 0.172 0.000 2.562 111 G HA2 0.108 4.066 3.960 -0.003 0.000 0.250 111 G HA3 0.108 4.066 3.960 -0.003 0.000 0.250 111 G C 0.861 175.747 174.900 -0.023 0.000 1.269 111 G CA 0.127 45.269 45.100 0.070 0.000 0.919 111 G HN 1.901 nan 8.290 nan 0.000 0.574 112 G N -1.708 107.059 108.800 -0.056 0.000 2.168 112 G HA2 -0.111 3.848 3.960 -0.003 0.000 0.263 112 G HA3 -0.111 3.848 3.960 -0.003 0.000 0.263 112 G C 0.377 175.197 174.900 -0.133 0.000 0.977 112 G CA 1.182 46.236 45.100 -0.076 0.000 0.659 112 G HN 1.694 nan 8.290 nan 0.000 0.533 113 I N 1.759 122.187 120.570 -0.237 0.000 2.331 113 I HA 0.565 4.733 4.170 -0.003 0.000 0.292 113 I C 0.608 176.533 176.117 -0.321 0.000 0.998 113 I CA -0.068 61.013 61.300 -0.364 0.000 1.267 113 I CB 1.805 39.408 38.000 -0.661 0.000 1.386 113 I HN 0.215 nan 8.210 nan 0.000 0.476 114 T N 2.151 116.623 114.554 -0.137 0.000 2.848 114 T HA 0.424 4.772 4.350 -0.003 0.000 0.285 114 T C -0.353 174.423 174.700 0.128 0.000 0.995 114 T CA -1.075 61.038 62.100 0.022 0.000 0.970 114 T CB 1.557 70.437 68.868 0.021 0.000 0.976 114 T HN 0.573 nan 8.240 nan 0.000 0.441 115 K N 1.004 121.557 120.400 0.256 0.000 2.552 115 K HA -0.085 4.233 4.320 -0.003 0.000 0.276 115 K C 0.781 177.517 176.600 0.227 0.000 0.960 115 K CA 0.450 56.888 56.287 0.251 0.000 0.961 115 K CB 0.235 32.861 32.500 0.211 0.000 0.902 115 K HN 0.903 nan 8.250 nan 0.000 0.515 116 H N 1.012 120.176 119.070 0.156 0.000 2.368 116 H HA 0.146 4.700 4.556 -0.003 0.000 0.311 116 H C -0.284 175.175 175.328 0.218 0.000 1.042 116 H CA 0.527 56.692 56.048 0.195 0.000 1.377 116 H CB 0.147 29.985 29.762 0.127 0.000 1.473 116 H HN 0.659 nan 8.280 nan 0.000 0.593 117 E N 0.100 120.413 120.200 0.188 0.000 2.415 117 E HA 0.110 4.459 4.350 -0.003 0.000 0.263 117 E C 0.722 177.353 176.600 0.051 0.000 0.995 117 E CA 0.807 57.262 56.400 0.092 0.000 0.915 117 E CB 0.088 29.868 29.700 0.134 0.000 0.951 117 E HN 0.822 nan 8.360 nan 0.000 0.449 118 G N 4.263 113.076 108.800 0.021 0.000 2.270 118 G HA2 -0.418 3.541 3.960 -0.003 0.000 0.268 118 G HA3 -0.418 3.541 3.960 -0.003 0.000 0.268 118 G C 0.859 175.759 174.900 0.001 0.000 0.982 118 G CA 0.864 45.970 45.100 0.009 0.000 0.628 118 G HN 0.688 nan 8.290 nan 0.000 0.544 119 N N 0.242 118.957 118.700 0.025 0.000 2.370 119 N HA 0.097 4.835 4.740 -0.003 0.000 0.198 119 N C 0.600 176.027 175.510 -0.139 0.000 1.156 119 N CA 0.097 53.126 53.050 -0.035 0.000 0.839 119 N CB -0.030 38.444 38.487 -0.021 0.000 0.989 119 N HN 0.600 nan 8.380 nan 0.000 0.468 120 H N -0.695 118.349 119.070 -0.044 0.000 2.567 120 H HA 0.195 4.749 4.556 -0.003 0.000 0.345 120 H C -0.606 174.772 175.328 0.085 0.000 1.169 120 H CA -0.555 55.518 56.048 0.041 0.000 1.227 120 H CB 0.870 30.598 29.762 -0.057 0.000 1.607 120 H HN -0.031 nan 8.280 nan 0.000 0.534 121 F N 1.625 121.603 119.950 0.046 0.000 2.399 121 F HA -0.001 4.524 4.527 -0.003 0.000 0.342 121 F C 1.290 177.119 175.800 0.049 0.000 1.106 121 F CA -0.438 57.579 58.000 0.029 0.000 1.196 121 F CB 0.719 39.723 39.000 0.008 0.000 1.163 121 F HN 0.601 nan 8.300 nan 0.000 0.547 122 D N 0.403 120.874 120.400 0.119 0.000 2.306 122 D HA -0.017 4.621 4.640 -0.003 0.000 0.239 122 D C 1.457 177.809 176.300 0.086 0.000 1.105 122 D CA 0.743 54.782 54.000 0.065 0.000 0.950 122 D CB -0.656 40.149 40.800 0.008 0.000 1.036 122 D HN 0.381 nan 8.370 nan 0.000 0.428 123 N N -0.054 118.691 118.700 0.074 0.000 2.464 123 N HA -0.340 4.399 4.740 -0.003 0.000 0.154 123 N C 1.425 176.987 175.510 0.088 0.000 0.235 123 N CA 4.153 57.260 53.050 0.096 0.000 1.677 123 N CB -1.296 37.298 38.487 0.177 0.000 1.219 123 N HN 0.808 nan 8.380 nan 0.000 0.419 124 G N -2.263 106.605 108.800 0.113 0.000 2.481 124 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.200 124 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.200 124 G C -0.262 174.684 174.900 0.077 0.000 1.012 124 G CA 0.371 45.522 45.100 0.084 0.000 0.676 124 G HN 0.631 nan 8.290 nan 0.000 0.488 125 N N 1.369 120.128 118.700 0.098 0.000 2.411 125 N HA 0.577 5.316 4.740 -0.003 0.000 0.259 125 N C 0.090 175.528 175.510 -0.120 0.000 1.103 125 N CA -0.177 52.890 53.050 0.029 0.000 0.954 125 N CB 1.164 39.687 38.487 0.059 0.000 1.085 125 N HN 0.305 nan 8.380 nan 0.000 0.485 126 L N 1.713 122.817 121.223 -0.199 0.000 2.467 126 L HA 0.130 4.468 4.340 -0.003 0.000 0.270 126 L C 0.689 177.245 176.870 -0.524 0.000 1.205 126 L CA 0.180 54.773 54.840 -0.412 0.000 0.828 126 L CB 0.465 42.383 42.059 -0.235 0.000 1.101 126 L HN 0.479 nan 8.230 nan 0.000 0.479 127 Q N 1.843 121.174 119.800 -0.782 0.000 2.274 127 Q HA 0.270 4.608 4.340 -0.003 0.000 0.256 127 Q C -0.806 175.032 176.000 -0.270 0.000 0.927 127 Q CA -0.157 55.346 55.803 -0.500 0.000 0.939 127 Q CB 0.658 29.099 28.738 -0.495 0.000 1.201 127 Q HN 0.478 nan 8.270 nan 0.000 0.426 128 N N 1.549 120.147 118.700 -0.170 0.000 2.530 128 N HA 0.419 5.157 4.740 -0.003 0.000 0.273 128 N C -1.345 174.096 175.510 -0.114 0.000 1.173 128 N CA -0.081 52.895 53.050 -0.122 0.000 0.967 128 N CB 1.044 39.474 38.487 -0.096 0.000 1.109 128 N HN 0.346 nan 8.380 nan 0.000 0.453 129 V N 1.818 121.655 119.914 -0.128 0.000 3.040 129 V HA 0.489 4.607 4.120 -0.003 0.000 0.312 129 V C -1.005 174.951 176.094 -0.230 0.000 1.115 129 V CA -0.926 61.285 62.300 -0.148 0.000 0.998 129 V CB 2.105 33.851 31.823 -0.128 0.000 1.042 129 V HN 0.398 nan 8.190 nan 0.000 0.433 130 L N 3.202 124.264 121.223 -0.269 0.000 2.341 130 L HA 0.817 5.155 4.340 -0.003 0.000 0.278 130 L C -0.674 175.892 176.870 -0.507 0.000 1.005 130 L CA -0.094 54.520 54.840 -0.375 0.000 0.818 130 L CB 1.737 43.632 42.059 -0.274 0.000 1.259 130 L HN 0.447 nan 8.230 nan 0.000 0.418 131 V N 5.392 124.796 119.914 -0.850 0.000 2.667 131 V HA 0.708 4.827 4.120 -0.003 0.000 0.308 131 V C -0.208 175.404 176.094 -0.804 0.000 1.048 131 V CA -0.794 60.952 62.300 -0.924 0.000 0.928 131 V CB 2.031 32.983 31.823 -1.452 0.000 1.004 131 V HN 0.719 nan 8.190 nan 0.000 0.444 132 R N 2.044 122.232 120.500 -0.520 0.000 2.621 132 R HA 0.711 5.049 4.340 -0.003 0.000 0.284 132 R C -1.898 174.163 176.300 -0.398 0.000 0.998 132 R CA -0.637 55.209 56.100 -0.423 0.000 0.895 132 R CB 2.432 32.526 30.300 -0.344 0.000 1.195 132 R HN 0.484 nan 8.270 nan 0.000 0.450 133 V N 3.551 123.212 119.914 -0.422 0.000 2.407 133 V HA 0.389 4.508 4.120 -0.003 0.000 0.291 133 V C -1.190 174.662 176.094 -0.403 0.000 1.018 133 V CA -0.858 61.260 62.300 -0.305 0.000 0.842 133 V CB 1.278 33.038 31.823 -0.105 0.000 0.996 133 V HN 0.626 nan 8.190 nan 0.000 0.426 134 Y N 2.330 122.453 120.300 -0.295 0.000 2.388 134 Y HA 0.443 4.991 4.550 -0.003 0.000 0.328 134 Y C 0.614 176.424 175.900 -0.149 0.000 0.963 134 Y CA -0.583 57.395 58.100 -0.203 0.000 1.240 134 Y CB 1.452 39.773 38.460 -0.232 0.000 1.118 134 Y HN 0.624 nan 8.280 nan 0.000 0.484 135 E N 3.910 124.129 120.200 0.032 0.000 2.014 135 E HA 0.196 4.544 4.350 -0.003 0.000 0.275 135 E C -0.587 176.063 176.600 0.084 0.000 0.997 135 E CA -0.470 55.957 56.400 0.045 0.000 0.804 135 E CB 0.281 30.025 29.700 0.074 0.000 1.090 135 E HN 0.564 nan 8.360 nan 0.000 0.401 136 N N 3.607 122.360 118.700 0.089 0.000 2.806 136 N HA -0.188 4.551 4.740 -0.003 0.000 0.248 136 N C -0.379 175.182 175.510 0.085 0.000 1.081 136 N CA 1.042 54.141 53.050 0.083 0.000 0.680 136 N CB -1.015 37.518 38.487 0.076 0.000 0.941 136 N HN 0.756 nan 8.380 nan 0.000 0.554 137 K N -3.320 117.145 120.400 0.108 0.000 3.612 137 K HA -0.264 4.054 4.320 -0.003 0.000 0.274 137 K C -0.147 176.558 176.600 0.176 0.000 1.123 137 K CA 1.523 57.875 56.287 0.109 0.000 1.059 137 K CB -0.457 32.072 32.500 0.048 0.000 1.330 137 K HN 0.299 nan 8.250 nan 0.000 0.477 138 R N 1.759 122.348 120.500 0.149 0.000 2.441 138 R HA 0.160 4.498 4.340 -0.003 0.000 0.284 138 R C 0.066 176.414 176.300 0.081 0.000 1.070 138 R CA -0.701 55.465 56.100 0.110 0.000 1.047 138 R CB -0.009 30.313 30.300 0.036 0.000 1.016 138 R HN 0.100 nan 8.270 nan 0.000 0.477 139 N N 1.150 119.796 118.700 -0.091 0.000 2.423 139 N HA -0.028 4.710 4.740 -0.003 0.000 0.275 139 N C 0.092 175.446 175.510 -0.260 0.000 1.283 139 N CA 0.421 53.163 53.050 -0.514 0.000 0.932 139 N CB 0.565 38.764 38.487 -0.481 0.000 1.185 139 N HN 0.412 nan 8.380 nan 0.000 0.483 140 T N 2.850 117.269 114.554 -0.225 0.000 2.939 140 T HA 0.139 4.487 4.350 -0.003 0.000 0.254 140 T C 0.974 175.611 174.700 -0.105 0.000 1.041 140 T CA 0.873 62.908 62.100 -0.108 0.000 1.142 140 T CB -0.141 68.700 68.868 -0.044 0.000 0.874 140 T HN 0.672 nan 8.240 nan 0.000 0.452 141 I N -1.780 118.709 120.570 -0.135 0.000 3.352 141 I HA 0.771 4.940 4.170 -0.003 0.000 0.316 141 I C -1.644 174.390 176.117 -0.137 0.000 1.214 141 I CA -1.228 60.025 61.300 -0.078 0.000 0.934 141 I CB 2.408 40.427 38.000 0.032 0.000 1.310 141 I HN -0.083 nan 8.210 nan 0.000 0.475 142 S N 0.419 116.061 115.700 -0.095 0.000 2.587 142 S HA 0.880 5.349 4.470 -0.003 0.000 0.269 142 S C -0.977 173.528 174.600 -0.159 0.000 1.154 142 S CA -0.715 57.356 58.200 -0.215 0.000 0.824 142 S CB 1.785 64.812 63.200 -0.287 0.000 1.118 142 S HN 1.201 nan 8.310 nan 0.000 0.462 143 F N -1.172 118.557 119.950 -0.369 0.000 3.250 143 F HA 0.817 5.343 4.527 -0.002 0.000 0.326 143 F C -1.951 173.621 175.800 -0.380 0.000 1.154 143 F CA -0.979 56.751 58.000 -0.450 0.000 0.870 143 F CB 0.932 39.360 39.000 -0.954 0.000 1.476 143 F HN 0.558 nan 8.300 nan 0.000 0.491 144 E N 1.563 121.718 120.200 -0.075 0.000 2.281 144 E HA 0.539 4.887 4.350 -0.003 0.000 0.266 144 E C -0.943 175.663 176.600 0.009 0.000 0.893 144 E CA -1.032 55.282 56.400 -0.143 0.000 0.798 144 E CB 2.846 32.491 29.700 -0.092 0.000 1.245 144 E HN 0.699 nan 8.360 nan 0.000 0.410 145 V N 0.913 120.801 119.914 -0.044 0.000 3.556 145 V HA 0.536 4.654 4.120 -0.003 0.000 0.292 145 V C -0.112 175.948 176.094 -0.056 0.000 1.030 145 V CA -0.493 61.810 62.300 0.004 0.000 1.009 145 V CB 1.237 33.079 31.823 0.033 0.000 1.242 145 V HN 0.796 nan 8.190 nan 0.000 0.431 146 Q N -0.322 119.435 119.800 -0.071 0.000 2.443 146 Q HA 0.586 4.925 4.340 -0.003 0.000 0.258 146 Q C -1.443 174.473 176.000 -0.139 0.000 0.967 146 Q CA -0.339 55.400 55.803 -0.107 0.000 0.951 146 Q CB 2.199 30.890 28.738 -0.078 0.000 1.459 146 Q HN 1.085 nan 8.270 nan 0.000 0.415 147 T N 0.277 114.718 114.554 -0.188 0.000 2.864 147 T HA 0.363 4.712 4.350 -0.003 0.000 0.299 147 T C -0.672 173.884 174.700 -0.239 0.000 1.166 147 T CA -0.587 61.393 62.100 -0.200 0.000 1.007 147 T CB 1.211 69.965 68.868 -0.191 0.000 1.219 147 T HN 0.659 nan 8.240 nan 0.000 0.506 148 D N -0.261 120.033 120.400 -0.177 0.000 2.525 148 D HA 0.218 4.857 4.640 -0.003 0.000 0.229 148 D C -0.267 175.922 176.300 -0.184 0.000 1.202 148 D CA -0.443 53.458 54.000 -0.165 0.000 0.828 148 D CB 0.118 40.906 40.800 -0.021 0.000 1.008 148 D HN 0.420 nan 8.370 nan 0.000 0.493 149 K N -0.152 120.175 120.400 -0.121 0.000 2.525 149 K HA 0.267 4.585 4.320 -0.003 0.000 0.254 149 K C 0.189 176.872 176.600 0.137 0.000 0.934 149 K CA -0.720 55.526 56.287 -0.070 0.000 0.802 149 K CB 2.694 35.123 32.500 -0.118 0.000 1.295 149 K HN -0.320 nan 8.250 nan 0.000 0.433 150 K N 0.545 121.057 120.400 0.187 0.000 1.968 150 K HA 0.075 4.394 4.320 -0.003 0.000 0.215 150 K C 0.470 177.120 176.600 0.083 0.000 1.040 150 K CA 1.044 57.428 56.287 0.162 0.000 0.959 150 K CB -0.033 32.457 32.500 -0.016 0.000 0.740 150 K HN 0.370 nan 8.250 nan 0.000 0.443 151 S N 0.456 116.177 115.700 0.036 0.000 2.443 151 S HA 0.211 4.680 4.470 -0.003 0.000 0.284 151 S C -1.041 173.569 174.600 0.018 0.000 1.206 151 S CA -0.399 57.820 58.200 0.033 0.000 1.074 151 S CB 0.118 63.339 63.200 0.035 0.000 0.963 151 S HN 0.144 nan 8.310 nan 0.000 0.501 152 V N 6.060 125.984 119.914 0.016 0.000 2.656 152 V HA 0.618 4.736 4.120 -0.003 0.000 0.307 152 V C 0.158 176.248 176.094 -0.007 0.000 1.051 152 V CA -0.752 61.538 62.300 -0.017 0.000 0.893 152 V CB 2.117 33.917 31.823 -0.038 0.000 0.999 152 V HN 0.942 nan 8.190 nan 0.000 0.426 153 T N 4.123 118.659 114.554 -0.031 0.000 2.934 153 T HA 0.283 4.631 4.350 -0.003 0.000 0.306 153 T C 1.421 176.107 174.700 -0.023 0.000 1.042 153 T CA 0.273 62.353 62.100 -0.033 0.000 1.145 153 T CB 1.129 69.964 68.868 -0.055 0.000 0.982 153 T HN 1.404 nan 8.240 nan 0.000 0.544 154 A N 1.806 124.599 122.820 -0.046 0.000 1.986 154 A HA -0.171 4.147 4.320 -0.003 0.000 0.220 154 A C 2.393 180.024 177.584 0.079 0.000 1.171 154 A CA 1.877 53.851 52.037 -0.105 0.000 0.640 154 A CB -0.921 17.783 19.000 -0.494 0.000 0.811 154 A HN 0.985 nan 8.150 nan 0.000 0.451 155 Q N -0.443 119.332 119.800 -0.041 0.000 1.921 155 Q HA -0.291 4.048 4.340 -0.003 0.000 0.208 155 Q C 2.098 178.054 176.000 -0.074 0.000 0.994 155 Q CA 2.235 57.859 55.803 -0.298 0.000 0.857 155 Q CB -0.310 28.076 28.738 -0.586 0.000 0.925 155 Q HN 0.800 nan 8.270 nan 0.000 0.421 156 E N 0.010 120.146 120.200 -0.108 0.000 2.132 156 E HA -0.281 4.068 4.350 -0.003 0.000 0.218 156 E C 1.960 178.427 176.600 -0.222 0.000 1.058 156 E CA 2.270 58.463 56.400 -0.345 0.000 0.882 156 E CB -0.499 28.883 29.700 -0.530 0.000 0.774 156 E HN 0.488 nan 8.360 nan 0.000 0.467 157 L N 0.384 121.592 121.223 -0.025 0.000 2.141 157 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 157 L C 2.519 179.516 176.870 0.212 0.000 1.094 157 L CA 1.275 56.171 54.840 0.094 0.000 0.763 157 L CB -0.474 41.699 42.059 0.191 0.000 0.908 157 L HN 0.303 nan 8.230 nan 0.000 0.437 158 D N 0.582 121.199 120.400 0.361 0.000 2.123 158 D HA -0.145 4.494 4.640 -0.003 0.000 0.200 158 D C 2.135 178.649 176.300 0.356 0.000 0.976 158 D CA 1.305 55.575 54.000 0.450 0.000 0.831 158 D CB 0.091 41.321 40.800 0.715 0.000 0.974 158 D HN 0.244 nan 8.370 nan 0.000 0.469 159 I N 0.491 121.311 120.570 0.416 0.000 2.133 159 I HA -0.224 3.944 4.170 -0.003 0.000 0.238 159 I C 2.453 178.796 176.117 0.377 0.000 1.074 159 I CA 1.028 62.660 61.300 0.552 0.000 1.342 159 I CB -0.211 38.132 38.000 0.572 0.000 1.053 159 I HN -0.072 nan 8.210 nan 0.000 0.404 160 K N 0.854 121.400 120.400 0.244 0.000 2.189 160 K HA -0.253 4.065 4.320 -0.003 0.000 0.207 160 K C 2.099 178.852 176.600 0.255 0.000 1.046 160 K CA 1.737 58.140 56.287 0.193 0.000 0.928 160 K CB -0.369 32.170 32.500 0.065 0.000 0.720 160 K HN 0.420 nan 8.250 nan 0.000 0.458 161 A N 1.299 124.276 122.820 0.262 0.000 1.903 161 A HA -0.063 4.255 4.320 -0.003 0.000 0.213 161 A C 2.028 179.753 177.584 0.235 0.000 1.185 161 A CA 0.721 52.954 52.037 0.326 0.000 0.628 161 A CB -0.127 19.006 19.000 0.222 0.000 0.830 161 A HN 0.174 nan 8.150 nan 0.000 0.446 162 R N -0.464 120.128 120.500 0.153 0.000 2.075 162 R HA -0.072 4.266 4.340 -0.003 0.000 0.226 162 R C 2.072 178.454 176.300 0.137 0.000 1.114 162 R CA 1.081 57.206 56.100 0.042 0.000 0.972 162 R CB -0.497 29.719 30.300 -0.141 0.000 0.869 162 R HN 0.524 nan 8.270 nan 0.000 0.437 163 N N 1.316 120.169 118.700 0.254 0.000 2.096 163 N HA -0.253 4.485 4.740 -0.003 0.000 0.195 163 N C 1.433 177.011 175.510 0.113 0.000 1.017 163 N CA 1.500 54.689 53.050 0.232 0.000 0.870 163 N CB -0.322 38.325 38.487 0.267 0.000 1.024 163 N HN 0.148 nan 8.380 nan 0.000 0.434 164 F N 0.558 120.462 119.950 -0.077 0.000 2.095 164 F HA -0.046 4.480 4.527 -0.002 0.000 0.298 164 F C 2.078 177.716 175.800 -0.271 0.000 1.104 164 F CA 1.338 59.168 58.000 -0.282 0.000 1.232 164 F CB -0.182 38.362 39.000 -0.760 0.000 0.987 164 F HN 0.076 nan 8.300 nan 0.000 0.475 165 L N -0.610 120.574 121.223 -0.066 0.000 2.446 165 L HA -0.046 4.292 4.340 -0.003 0.000 0.219 165 L C 2.070 178.870 176.870 -0.117 0.000 1.116 165 L CA 0.141 54.945 54.840 -0.061 0.000 0.844 165 L CB -0.221 41.825 42.059 -0.023 0.000 0.970 165 L HN 0.209 nan 8.230 nan 0.000 0.457 166 I N -0.450 120.057 120.570 -0.106 0.000 2.185 166 I HA -0.203 3.965 4.170 -0.003 0.000 0.235 166 I C 2.087 178.155 176.117 -0.081 0.000 1.069 166 I CA 0.844 62.114 61.300 -0.049 0.000 1.354 166 I CB -0.514 37.530 38.000 0.072 0.000 1.093 166 I HN 0.279 nan 8.210 nan 0.000 0.411 167 N N 1.351 119.978 118.700 -0.122 0.000 2.060 167 N HA -0.276 4.463 4.740 -0.003 0.000 0.195 167 N C 1.822 177.153 175.510 -0.299 0.000 1.028 167 N CA 1.799 54.734 53.050 -0.193 0.000 0.861 167 N CB -0.342 38.015 38.487 -0.216 0.000 1.029 167 N HN 0.283 nan 8.380 nan 0.000 0.428 168 K N 0.842 120.935 120.400 -0.513 0.000 2.076 168 K HA 0.024 4.342 4.320 -0.003 0.000 0.204 168 K C 1.279 177.774 176.600 -0.175 0.000 1.051 168 K CA 1.243 57.274 56.287 -0.428 0.000 0.949 168 K CB 0.309 32.394 32.500 -0.691 0.000 0.726 168 K HN -0.132 nan 8.250 nan 0.000 0.443 169 K N -0.039 120.302 120.400 -0.098 0.000 2.438 169 K HA 0.199 4.518 4.320 -0.003 0.000 0.206 169 K C -0.627 176.019 176.600 0.077 0.000 1.081 169 K CA 0.082 56.391 56.287 0.035 0.000 1.053 169 K CB 0.621 33.194 32.500 0.121 0.000 0.908 169 K HN 0.312 nan 8.250 nan 0.000 0.556 170 N N 1.190 119.900 118.700 0.016 0.000 2.862 170 N HA -0.176 4.563 4.740 -0.003 0.000 0.246 170 N C 0.494 176.034 175.510 0.051 0.000 1.101 170 N CA 0.211 53.270 53.050 0.015 0.000 0.679 170 N CB -0.946 37.528 38.487 -0.021 0.000 0.986 170 N HN 0.024 nan 8.380 nan 0.000 0.557 171 L N -0.186 121.053 121.223 0.026 0.000 2.141 171 L HA 0.042 4.380 4.340 -0.003 0.000 0.209 171 L C -0.102 176.741 176.870 -0.046 0.000 1.094 171 L CA 1.922 56.751 54.840 -0.019 0.000 0.763 171 L CB 0.072 41.887 42.059 -0.406 0.000 0.908 171 L HN 0.308 nan 8.230 nan 0.000 0.437 172 Y N -0.435 119.945 120.300 0.133 0.000 2.307 172 Y HA 0.348 4.896 4.550 -0.003 0.000 0.323 172 Y C 0.249 176.204 175.900 0.092 0.000 1.100 172 Y CA -1.164 56.992 58.100 0.094 0.000 1.140 172 Y CB 1.006 39.521 38.460 0.092 0.000 1.159 172 Y HN 0.043 nan 8.280 nan 0.000 0.436 173 E N 1.438 121.781 120.200 0.237 0.000 3.601 173 E HA 0.172 4.520 4.350 -0.003 0.000 0.273 173 E C 0.189 176.924 176.600 0.224 0.000 1.368 173 E CA -0.497 56.022 56.400 0.198 0.000 1.286 173 E CB 0.841 30.624 29.700 0.139 0.000 1.383 173 E HN 0.583 nan 8.360 nan 0.000 0.746 174 F N 0.652 120.649 119.950 0.078 0.000 2.220 174 F HA 0.033 4.556 4.527 -0.008 0.000 0.290 174 F C 1.353 177.189 175.800 0.061 0.000 1.080 174 F CA 1.313 59.352 58.000 0.066 0.000 1.318 174 F CB -0.064 38.964 39.000 0.047 0.000 1.063 174 F HN 0.338 nan 8.300 nan 0.000 0.498 175 N N -0.906 117.746 118.700 -0.080 0.000 2.158 175 N HA -0.027 4.711 4.740 -0.003 0.000 0.190 175 N C 1.026 176.483 175.510 -0.089 0.000 1.060 175 N CA 0.838 53.790 53.050 -0.164 0.000 0.872 175 N CB -0.525 37.955 38.487 -0.012 0.000 1.055 175 N HN 0.119 nan 8.380 nan 0.000 0.452 176 S N -0.770 114.936 115.700 0.012 0.000 3.124 176 S HA 0.511 4.980 4.470 -0.003 0.000 0.234 176 S C -0.590 174.071 174.600 0.103 0.000 1.045 176 S CA -0.718 57.527 58.200 0.074 0.000 1.200 176 S CB 0.929 64.167 63.200 0.063 0.000 1.186 176 S HN 0.197 nan 8.310 nan 0.000 0.617 177 S N 0.321 116.081 115.700 0.099 0.000 2.564 177 S HA 0.590 5.058 4.470 -0.003 0.000 0.274 177 S C -2.535 172.036 174.600 -0.050 0.000 1.124 177 S CA -1.368 56.884 58.200 0.087 0.000 0.869 177 S CB 1.688 65.014 63.200 0.210 0.000 1.105 177 S HN 0.466 nan 8.310 nan 0.000 0.472 178 P HA 0.143 nan 4.420 nan 0.000 0.249 178 P C -0.899 176.126 177.300 -0.458 0.000 1.241 178 P CA 0.434 63.275 63.100 -0.431 0.000 0.781 178 P CB -0.434 30.926 31.700 -0.566 0.000 1.088 179 Y N -0.142 120.192 120.300 0.057 0.000 2.447 179 Y HA 0.184 4.733 4.550 -0.002 0.000 0.325 179 Y C 1.734 177.682 175.900 0.081 0.000 0.976 179 Y CA -0.847 57.289 58.100 0.060 0.000 1.280 179 Y CB 1.519 40.010 38.460 0.052 0.000 1.104 179 Y HN -0.203 nan 8.280 nan 0.000 0.486 180 E N 1.819 122.136 120.200 0.194 0.000 2.108 180 E HA -0.210 4.139 4.350 -0.003 0.000 0.203 180 E C 0.625 177.340 176.600 0.193 0.000 1.022 180 E CA 1.957 58.458 56.400 0.168 0.000 0.823 180 E CB 0.150 29.925 29.700 0.126 0.000 0.744 180 E HN 0.515 nan 8.360 nan 0.000 0.456 181 T N -2.262 112.415 114.554 0.206 0.000 2.883 181 T HA 0.720 5.068 4.350 -0.003 0.000 0.296 181 T C -0.761 174.043 174.700 0.174 0.000 1.117 181 T CA -0.234 61.980 62.100 0.191 0.000 1.006 181 T CB 1.743 70.704 68.868 0.155 0.000 1.191 181 T HN 0.284 nan 8.240 nan 0.000 0.508 182 G N 1.370 110.288 108.800 0.197 0.000 2.702 182 G HA2 0.626 4.584 3.960 -0.003 0.000 0.296 182 G HA3 0.626 4.584 3.960 -0.003 0.000 0.296 182 G C -1.987 173.093 174.900 0.300 0.000 1.463 182 G CA -0.599 44.593 45.100 0.153 0.000 0.890 182 G HN 1.167 nan 8.290 nan 0.000 0.534 183 Y N -0.566 119.802 120.300 0.113 0.000 2.609 183 Y HA 0.797 5.345 4.550 -0.003 0.000 0.336 183 Y C -1.566 174.471 175.900 0.229 0.000 1.129 183 Y CA -1.677 56.549 58.100 0.210 0.000 1.040 183 Y CB 1.898 40.412 38.460 0.090 0.000 1.310 183 Y HN 0.625 nan 8.280 nan 0.000 0.460 184 I N 3.587 124.427 120.570 0.450 0.000 2.411 184 I HA 0.401 4.570 4.170 -0.003 0.000 0.284 184 I C -1.228 175.109 176.117 0.367 0.000 1.012 184 I CA -0.809 60.637 61.300 0.244 0.000 1.119 184 I CB 1.129 39.247 38.000 0.195 0.000 1.261 184 I HN 0.813 nan 8.210 nan 0.000 0.448 185 K N 6.757 127.296 120.400 0.231 0.000 2.201 185 K HA 0.445 4.763 4.320 -0.003 0.000 0.278 185 K C -1.445 175.068 176.600 -0.145 0.000 1.027 185 K CA -0.388 56.027 56.287 0.214 0.000 0.909 185 K CB 0.976 33.617 32.500 0.236 0.000 1.062 185 K HN 0.356 nan 8.250 nan 0.000 0.465 186 F N 4.413 124.239 119.950 -0.207 0.000 2.421 186 F HA 0.399 4.924 4.527 -0.003 0.000 0.337 186 F C 0.113 175.649 175.800 -0.440 0.000 1.105 186 F CA -0.762 56.983 58.000 -0.424 0.000 1.049 186 F CB 1.072 39.530 39.000 -0.903 0.000 1.139 186 F HN 0.283 nan 8.300 nan 0.000 0.479 187 I N 3.161 123.639 120.570 -0.152 0.000 2.555 187 I HA 0.197 4.365 4.170 -0.003 0.000 0.275 187 I C -0.121 175.938 176.117 -0.096 0.000 1.082 187 I CA -0.471 60.758 61.300 -0.117 0.000 1.167 187 I CB 0.278 38.232 38.000 -0.076 0.000 1.312 187 I HN 0.543 nan 8.210 nan 0.000 0.493 188 E N 3.849 123.981 120.200 -0.114 0.000 2.447 188 E HA -0.066 4.283 4.350 -0.003 0.000 0.259 188 E C 0.433 177.018 176.600 -0.026 0.000 1.196 188 E CA 0.137 56.507 56.400 -0.049 0.000 0.995 188 E CB 0.631 30.316 29.700 -0.024 0.000 0.974 188 E HN 0.710 nan 8.360 nan 0.000 0.465 189 N N 0.826 119.520 118.700 -0.010 0.000 2.463 189 N HA -0.129 4.610 4.740 -0.003 0.000 0.181 189 N C 1.092 176.598 175.510 -0.006 0.000 1.078 189 N CA 0.158 53.202 53.050 -0.011 0.000 0.902 189 N CB -0.087 38.395 38.487 -0.008 0.000 0.970 189 N HN 0.425 nan 8.380 nan 0.000 0.451 190 N N 0.683 119.383 118.700 -0.000 0.000 2.461 190 N HA -0.002 4.736 4.740 -0.003 0.000 0.188 190 N C 1.062 176.574 175.510 0.003 0.000 1.134 190 N CA 1.062 54.114 53.050 0.005 0.000 0.878 190 N CB 0.273 38.768 38.487 0.013 0.000 0.972 190 N HN 0.467 nan 8.380 nan 0.000 0.456 191 G N 0.424 109.221 108.800 -0.005 0.000 2.238 191 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.217 191 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.217 191 G C -0.052 174.843 174.900 -0.008 0.000 0.996 191 G CA -0.009 45.087 45.100 -0.007 0.000 0.632 191 G HN 0.625 nan 8.290 nan 0.000 0.503 192 N N 1.892 120.590 118.700 -0.003 0.000 2.454 192 N HA 0.449 5.188 4.740 -0.003 0.000 0.260 192 N C 0.326 175.806 175.510 -0.051 0.000 1.218 192 N CA 1.304 54.356 53.050 0.004 0.000 0.904 192 N CB 0.601 39.109 38.487 0.035 0.000 1.065 192 N HN 0.548 nan 8.380 nan 0.000 0.462 193 T N 1.036 115.581 114.554 -0.016 0.000 2.807 193 T HA 0.635 4.983 4.350 -0.003 0.000 0.279 193 T C -0.674 174.050 174.700 0.040 0.000 0.993 193 T CA -0.874 61.199 62.100 -0.045 0.000 0.970 193 T CB 0.390 69.291 68.868 0.055 0.000 0.950 193 T HN 0.360 nan 8.240 nan 0.000 0.441 194 F N 1.430 121.443 119.950 0.105 0.000 2.557 194 F HA 0.764 5.289 4.527 -0.003 0.000 0.316 194 F C -0.942 174.900 175.800 0.069 0.000 1.141 194 F CA -2.418 55.583 58.000 0.003 0.000 0.922 194 F CB 1.020 39.950 39.000 -0.115 0.000 1.194 194 F HN 0.851 nan 8.300 nan 0.000 0.443 195 W N 3.208 124.666 121.300 0.264 0.000 2.576 195 W HA 0.752 5.410 4.660 -0.004 0.000 0.360 195 W C -2.304 174.400 176.519 0.307 0.000 1.109 195 W CA -1.657 55.840 57.345 0.253 0.000 1.237 195 W CB 0.786 30.423 29.460 0.294 0.000 1.369 195 W HN 0.678 nan 8.180 nan 0.000 0.609 196 Y N 1.003 121.678 120.300 0.626 0.000 2.462 196 Y HA 0.107 4.655 4.550 -0.003 0.000 0.346 196 Y C 0.078 176.313 175.900 0.558 0.000 0.976 196 Y CA -1.203 57.105 58.100 0.347 0.000 1.044 196 Y CB 2.287 40.952 38.460 0.341 0.000 1.230 196 Y HN 0.282 nan 8.280 nan 0.000 0.455 197 D N 2.829 123.573 120.400 0.573 0.000 2.308 197 D HA 0.178 4.817 4.640 -0.003 0.000 0.251 197 D C 0.090 176.728 176.300 0.563 0.000 1.127 197 D CA 0.226 54.555 54.000 0.549 0.000 0.876 197 D CB 1.343 42.352 40.800 0.348 0.000 1.176 197 D HN 0.630 nan 8.370 nan 0.000 0.446 198 M N 2.340 122.244 119.600 0.507 0.000 2.333 198 M HA 0.118 4.596 4.480 -0.003 0.000 0.257 198 M C -0.009 176.565 176.300 0.456 0.000 1.078 198 M CA 0.033 55.631 55.300 0.496 0.000 1.005 198 M CB 0.464 33.282 32.600 0.364 0.000 1.444 198 M HN 0.215 nan 8.290 nan 0.000 0.496 199 M N 1.664 121.501 119.600 0.395 0.000 2.423 199 M HA 0.446 4.924 4.480 -0.003 0.000 0.335 199 M C -2.303 174.076 176.300 0.131 0.000 1.177 199 M CA -2.483 52.968 55.300 0.252 0.000 1.038 199 M CB 0.965 33.731 32.600 0.276 0.000 1.641 199 M HN -0.193 nan 8.290 nan 0.000 0.455 200 P HA 0.242 nan 4.420 nan 0.000 0.274 200 P C -0.845 176.247 177.300 -0.346 0.000 1.231 200 P CA -0.377 62.485 63.100 -0.396 0.000 0.790 200 P CB 0.367 31.360 31.700 -1.179 0.000 0.951 201 A N 4.393 126.958 122.820 -0.426 0.000 2.466 201 A HA 0.336 4.654 4.320 -0.003 0.000 0.238 201 A C -1.973 175.516 177.584 -0.158 0.000 1.074 201 A CA -0.807 50.841 52.037 -0.648 0.000 0.774 201 A CB -1.677 17.109 19.000 -0.357 0.000 1.015 201 A HN 0.438 nan 8.150 nan 0.000 0.498 202 P HA 0.505 nan 4.420 nan 0.000 0.272 202 P C 0.478 177.846 177.300 0.113 0.000 1.223 202 P CA 1.081 64.231 63.100 0.084 0.000 0.784 202 P CB 0.858 32.603 31.700 0.076 0.000 0.923 203 G N 1.816 110.692 108.800 0.127 0.000 2.334 203 G HA2 0.139 4.097 3.960 -0.003 0.000 0.315 203 G HA3 0.139 4.097 3.960 -0.003 0.000 0.315 203 G C -0.855 174.070 174.900 0.040 0.000 1.284 203 G CA -0.034 45.127 45.100 0.101 0.000 0.985 203 G HN 0.479 nan 8.290 nan 0.000 0.504 204 D N -0.870 119.529 120.400 -0.001 0.000 2.498 204 D HA 0.203 4.841 4.640 -0.003 0.000 0.223 204 D C 0.739 177.031 176.300 -0.014 0.000 1.125 204 D CA 0.288 54.210 54.000 -0.130 0.000 0.835 204 D CB 0.468 41.197 40.800 -0.117 0.000 1.086 204 D HN 0.492 nan 8.370 nan 0.000 0.510 205 K N -0.355 120.115 120.400 0.118 0.000 2.090 205 K HA 0.494 4.812 4.320 -0.003 0.000 0.249 205 K C -1.266 175.548 176.600 0.358 0.000 0.995 205 K CA -0.820 55.566 56.287 0.164 0.000 0.914 205 K CB 1.438 33.995 32.500 0.094 0.000 1.057 205 K HN -0.022 nan 8.250 nan 0.000 0.462 206 F N 1.460 121.482 119.950 0.119 0.000 2.579 206 F HA 0.165 4.689 4.527 -0.004 0.000 0.325 206 F C -1.041 174.764 175.800 0.008 0.000 1.162 206 F CA -1.246 56.790 58.000 0.060 0.000 0.946 206 F CB 1.308 40.326 39.000 0.030 0.000 1.211 206 F HN 0.351 nan 8.300 nan 0.000 0.447 207 D N 5.257 125.262 120.400 -0.658 0.000 2.453 207 D HA 0.147 4.785 4.640 -0.003 0.000 0.223 207 D C 1.064 176.882 176.300 -0.803 0.000 1.183 207 D CA 0.406 54.056 54.000 -0.583 0.000 0.933 207 D CB 0.860 41.471 40.800 -0.315 0.000 1.038 207 D HN 0.740 nan 8.370 nan 0.000 0.513 208 Q N 1.096 120.503 119.800 -0.654 0.000 2.062 208 Q HA -0.224 4.114 4.340 -0.003 0.000 0.209 208 Q C 1.816 177.590 176.000 -0.377 0.000 0.996 208 Q CA 1.887 57.451 55.803 -0.398 0.000 0.859 208 Q CB -0.121 28.567 28.738 -0.083 0.000 0.920 208 Q HN 0.495 nan 8.270 nan 0.000 0.415 209 S N 0.214 115.559 115.700 -0.592 0.000 2.406 209 S HA -0.160 4.308 4.470 -0.003 0.000 0.228 209 S C 1.827 176.253 174.600 -0.290 0.000 1.020 209 S CA 1.251 59.035 58.200 -0.694 0.000 0.965 209 S CB 0.012 62.658 63.200 -0.924 0.000 0.798 209 S HN 0.138 nan 8.310 nan 0.000 0.488 210 K N 0.803 121.037 120.400 -0.277 0.000 1.965 210 K HA -0.115 4.203 4.320 -0.003 0.000 0.214 210 K C 1.858 178.294 176.600 -0.273 0.000 1.046 210 K CA 1.984 58.131 56.287 -0.234 0.000 0.944 210 K CB -1.380 31.011 32.500 -0.182 0.000 0.726 210 K HN 0.436 nan 8.250 nan 0.000 0.441 211 Y N 0.892 120.995 120.300 -0.327 0.000 2.108 211 Y HA -0.318 4.231 4.550 -0.002 0.000 0.274 211 Y C 1.741 177.470 175.900 -0.285 0.000 1.229 211 Y CA 2.420 60.373 58.100 -0.245 0.000 1.129 211 Y CB -0.206 38.175 38.460 -0.131 0.000 0.946 211 Y HN 0.114 nan 8.280 nan 0.000 0.509 212 L N -0.964 120.151 121.223 -0.180 0.000 2.179 212 L HA -0.208 4.131 4.340 -0.003 0.000 0.208 212 L C 2.596 179.151 176.870 -0.524 0.000 1.096 212 L CA 0.907 55.678 54.840 -0.115 0.000 0.779 212 L CB -0.501 41.809 42.059 0.418 0.000 0.922 212 L HN 0.346 nan 8.230 nan 0.000 0.443 213 M N 0.376 119.352 119.600 -1.039 0.000 2.153 213 M HA -0.339 4.139 4.480 -0.003 0.000 0.253 213 M C 2.428 178.270 176.300 -0.765 0.000 1.081 213 M CA 2.146 56.557 55.300 -1.481 0.000 1.076 213 M CB -0.224 31.790 32.600 -0.977 0.000 1.350 213 M HN 0.420 nan 8.290 nan 0.000 0.401 214 M N -0.897 118.264 119.600 -0.732 0.000 2.346 214 M HA -0.233 4.246 4.480 -0.003 0.000 0.263 214 M C 0.682 176.654 176.300 -0.545 0.000 1.064 214 M CA 1.728 56.614 55.300 -0.690 0.000 1.083 214 M CB -0.931 31.129 32.600 -0.898 0.000 1.399 214 M HN 0.290 nan 8.290 nan 0.000 0.435 215 Y N 1.900 121.995 120.300 -0.342 0.000 2.519 215 Y HA 0.011 4.559 4.550 -0.003 0.000 0.311 215 Y C 1.891 177.743 175.900 -0.081 0.000 1.207 215 Y CA 0.353 58.347 58.100 -0.175 0.000 1.289 215 Y CB -0.956 37.478 38.460 -0.043 0.000 1.059 215 Y HN 0.634 nan 8.280 nan 0.000 0.507 216 N N 0.073 118.776 118.700 0.004 0.000 2.333 216 N HA -0.189 4.549 4.740 -0.003 0.000 0.178 216 N C 1.478 177.004 175.510 0.026 0.000 1.018 216 N CA 0.888 53.980 53.050 0.070 0.000 0.882 216 N CB -0.395 38.145 38.487 0.087 0.000 0.984 216 N HN 0.214 nan 8.380 nan 0.000 0.434 217 D N 1.782 122.158 120.400 -0.039 0.000 2.407 217 D HA -0.369 4.270 4.640 -0.003 0.000 0.197 217 D C 0.495 176.791 176.300 -0.007 0.000 1.024 217 D CA 1.683 55.657 54.000 -0.045 0.000 0.924 217 D CB -1.307 39.429 40.800 -0.106 0.000 0.888 217 D HN 0.628 nan 8.370 nan 0.000 0.456 218 N N -1.223 117.488 118.700 0.017 0.000 2.644 218 N HA -0.320 4.419 4.740 -0.003 0.000 0.248 218 N C -0.680 174.825 175.510 -0.010 0.000 1.150 218 N CA 0.788 53.845 53.050 0.011 0.000 0.727 218 N CB -0.733 37.767 38.487 0.022 0.000 1.091 218 N HN 0.244 nan 8.380 nan 0.000 0.556 219 K N 0.503 120.866 120.400 -0.061 0.000 2.604 219 K HA -0.107 4.211 4.320 -0.003 0.000 0.278 219 K C -0.520 176.050 176.600 -0.050 0.000 0.975 219 K CA 1.406 57.625 56.287 -0.113 0.000 1.066 219 K CB 0.272 32.572 32.500 -0.333 0.000 0.840 219 K HN 0.283 nan 8.250 nan 0.000 0.491 220 T N 1.077 115.632 114.554 0.001 0.000 2.893 220 T HA 0.662 5.011 4.350 -0.003 0.000 0.291 220 T C -0.287 174.457 174.700 0.074 0.000 1.028 220 T CA -0.803 61.318 62.100 0.034 0.000 0.995 220 T CB 1.392 70.289 68.868 0.048 0.000 1.051 220 T HN 0.362 nan 8.240 nan 0.000 0.470 221 V N -1.383 118.577 119.914 0.077 0.000 3.182 221 V HA 0.843 4.962 4.120 -0.003 0.000 0.311 221 V C -1.162 174.976 176.094 0.073 0.000 1.221 221 V CA -1.187 61.175 62.300 0.102 0.000 1.060 221 V CB 1.702 33.615 31.823 0.151 0.000 1.164 221 V HN 0.886 nan 8.190 nan 0.000 0.466 222 D N -0.593 119.849 120.400 0.071 0.000 2.308 222 D HA 0.514 5.152 4.640 -0.003 0.000 0.242 222 D C 1.025 177.365 176.300 0.065 0.000 1.059 222 D CA 0.308 54.344 54.000 0.059 0.000 0.830 222 D CB 2.090 42.917 40.800 0.045 0.000 1.161 222 D HN 0.736 nan 8.370 nan 0.000 0.494 223 S N 3.531 119.282 115.700 0.084 0.000 2.387 223 S HA -0.144 4.324 4.470 -0.003 0.000 0.226 223 S C 1.767 176.409 174.600 0.071 0.000 1.026 223 S CA 0.486 58.729 58.200 0.072 0.000 0.972 223 S CB -0.128 63.108 63.200 0.060 0.000 0.814 223 S HN 0.502 nan 8.310 nan 0.000 0.477 224 K N 1.261 121.735 120.400 0.123 0.000 2.097 224 K HA -0.078 4.240 4.320 -0.003 0.000 0.206 224 K C 2.447 179.071 176.600 0.040 0.000 1.049 224 K CA 1.470 57.818 56.287 0.101 0.000 0.933 224 K CB -0.169 32.394 32.500 0.105 0.000 0.717 224 K HN 0.499 nan 8.250 nan 0.000 0.442 225 S N -0.507 115.211 115.700 0.031 0.000 2.527 225 S HA 0.014 4.482 4.470 -0.003 0.000 0.225 225 S C 0.618 175.215 174.600 -0.004 0.000 1.046 225 S CA 0.115 58.321 58.200 0.010 0.000 0.929 225 S CB -0.265 62.942 63.200 0.012 0.000 0.851 225 S HN 0.072 nan 8.310 nan 0.000 0.565 226 V N 3.033 122.952 119.914 0.007 0.000 3.035 226 V HA 0.017 4.135 4.120 -0.003 0.000 0.279 226 V C -0.289 175.778 176.094 -0.045 0.000 1.460 226 V CA 0.951 63.252 62.300 0.002 0.000 1.463 226 V CB -0.206 31.646 31.823 0.050 0.000 0.834 226 V HN 0.686 nan 8.190 nan 0.000 0.478 227 K N 7.124 127.482 120.400 -0.070 0.000 2.345 227 K HA 0.696 5.014 4.320 -0.003 0.000 0.255 227 K C -0.917 175.567 176.600 -0.194 0.000 0.934 227 K CA -0.529 55.683 56.287 -0.125 0.000 0.801 227 K CB 1.383 33.823 32.500 -0.101 0.000 1.137 227 K HN 0.637 nan 8.250 nan 0.000 0.424 228 I N 3.301 123.701 120.570 -0.284 0.000 2.569 228 I HA 0.450 4.619 4.170 -0.003 0.000 0.296 228 I C -0.596 175.320 176.117 -0.335 0.000 1.028 228 I CA -0.967 60.077 61.300 -0.427 0.000 1.082 228 I CB 2.189 39.856 38.000 -0.556 0.000 1.264 228 I HN 0.618 nan 8.210 nan 0.000 0.429 229 E N 4.291 124.319 120.200 -0.287 0.000 2.367 229 E HA 0.659 5.007 4.350 -0.003 0.000 0.273 229 E C -1.506 174.898 176.600 -0.327 0.000 0.903 229 E CA -0.853 55.383 56.400 -0.275 0.000 0.764 229 E CB 3.097 32.715 29.700 -0.137 0.000 1.252 229 E HN 0.174 nan 8.360 nan 0.000 0.446 230 V N 2.070 121.750 119.914 -0.390 0.000 2.495 230 V HA 0.277 4.395 4.120 -0.003 0.000 0.298 230 V C -0.856 174.926 176.094 -0.520 0.000 1.031 230 V CA -0.685 61.413 62.300 -0.335 0.000 0.871 230 V CB 1.446 33.154 31.823 -0.191 0.000 0.988 230 V HN 0.682 nan 8.190 nan 0.000 0.432 231 H N 6.166 124.945 119.070 -0.485 0.000 2.736 231 H HA 0.475 5.030 4.556 -0.003 0.000 0.271 231 H C -0.678 174.421 175.328 -0.380 0.000 1.184 231 H CA -0.199 55.517 56.048 -0.552 0.000 1.378 231 H CB 1.295 30.330 29.762 -1.212 0.000 1.428 231 H HN 0.409 nan 8.280 nan 0.000 0.500 232 L N 1.332 122.442 121.223 -0.187 0.000 2.365 232 L HA 0.541 4.880 4.340 -0.003 0.000 0.267 232 L C 0.402 177.234 176.870 -0.063 0.000 1.033 232 L CA -0.549 54.142 54.840 -0.249 0.000 0.802 232 L CB 1.669 43.313 42.059 -0.691 0.000 1.267 232 L HN 0.365 nan 8.230 nan 0.000 0.457 233 T N -0.192 114.396 114.554 0.057 0.000 3.566 233 T HA 0.170 4.518 4.350 -0.003 0.000 0.330 233 T C -0.351 174.500 174.700 0.251 0.000 0.877 233 T CA -0.659 61.534 62.100 0.156 0.000 1.030 233 T CB 0.994 69.936 68.868 0.123 0.000 1.033 233 T HN 0.796 nan 8.240 nan 0.000 0.463 234 T N 0.512 115.229 114.554 0.273 0.000 2.926 234 T HA 0.285 4.633 4.350 -0.003 0.000 0.307 234 T C 1.011 175.780 174.700 0.115 0.000 1.059 234 T CA -0.360 61.847 62.100 0.177 0.000 1.122 234 T CB 1.062 70.003 68.868 0.121 0.000 0.972 234 T HN 0.610 nan 8.240 nan 0.000 0.545 235 K N 1.943 122.395 120.400 0.085 0.000 2.358 235 K HA 0.098 4.417 4.320 -0.003 0.000 0.197 235 K C 0.545 177.174 176.600 0.049 0.000 1.025 235 K CA -0.367 55.960 56.287 0.068 0.000 1.104 235 K CB 0.060 32.600 32.500 0.068 0.000 0.855 235 K HN 0.790 nan 8.250 nan 0.000 0.531 236 N N -0.234 118.491 118.700 0.043 0.000 2.285 236 N HA 0.079 4.817 4.740 -0.003 0.000 0.278 236 N C 0.623 176.149 175.510 0.026 0.000 1.289 236 N CA -0.432 52.635 53.050 0.028 0.000 0.934 236 N CB 0.003 38.500 38.487 0.017 0.000 1.048 236 N HN 0.090 nan 8.380 nan 0.000 0.499 237 G N 0.000 108.811 108.800 0.019 0.000 5.446 237 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 237 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 237 G CA 0.000 45.110 45.100 0.017 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925