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 2owl_1_A DATA FIRST_RESID 2 DATA SEQUENCE LWFKNLXVYR LSREISLRAE EXEKQLASXA FTPCGSQDXA KXGWVPPXGS DATA SEQUENCE HSDALTHVAN GQIVICARKE EKILPSPVIK QALEAKIAKL EAEQARKLKK DATA SEQUENCE TEKDSLKDEV LHSLLPRAFS RFSQTXXWID TVNGLIXVDC ASAKKAEDTL DATA SEQUENCE ALLRKSLGSL PVVPLSXENP IELTLTEWVR SGSAAQGFQL LDEAELKSLL DATA SEQUENCE EDGGVIRAKK QDLTSEEITN HIEAGKVVTK LALDWQQRIQ FVXCDDGSLK DATA SEQUENCE RLKFCDELRD QNEDIDREDF AQRFDADFIL XTGELAALIQ NLIEGLGGEA DATA SEQUENCE Q 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.926 176.870 0.094 0.000 1.165 2 L CA 0.000 54.926 54.840 0.143 0.000 0.813 2 L CB 0.000 42.173 42.059 0.191 0.000 0.961 3 W N 2.331 123.637 121.300 0.010 0.000 2.170 3 W HA 0.357 5.020 4.660 0.004 0.000 0.336 3 W C 0.521 177.242 176.519 0.336 0.000 1.283 3 W CA 0.065 57.409 57.345 -0.002 0.000 1.224 3 W CB 0.026 29.290 29.460 -0.328 0.000 1.132 3 W HN 0.118 nan 8.180 nan 0.000 0.571 4 F N 2.200 122.343 119.950 0.322 0.000 2.629 4 F HA -0.065 4.464 4.527 0.004 0.000 0.369 4 F C 1.487 177.521 175.800 0.390 0.000 1.125 4 F CA -0.018 58.186 58.000 0.340 0.000 1.330 4 F CB 0.330 39.541 39.000 0.352 0.000 1.071 4 F HN 0.402 nan 8.300 nan 0.000 0.595 5 K N 0.979 121.595 120.400 0.359 0.000 2.367 5 K HA 0.177 4.500 4.320 0.004 0.000 0.195 5 K C -0.077 176.652 176.600 0.215 0.000 1.060 5 K CA 0.218 56.669 56.287 0.273 0.000 1.022 5 K CB 0.394 33.004 32.500 0.183 0.000 0.894 5 K HN 0.539 nan 8.250 nan 0.000 0.540 6 N N -0.155 118.665 118.700 0.199 0.000 2.961 6 N HA 0.330 5.073 4.740 0.004 0.000 0.245 6 N C -1.856 173.754 175.510 0.167 0.000 1.404 6 N CA -0.559 52.580 53.050 0.148 0.000 0.880 6 N CB 2.078 40.621 38.487 0.093 0.000 1.461 6 N HN -0.139 nan 8.380 nan 0.000 0.510 10 Y N 1.227 121.492 120.300 -0.058 0.000 2.492 10 Y HA 0.682 5.234 4.550 0.004 0.000 0.346 10 Y C 0.065 175.928 175.900 -0.062 0.000 0.997 10 Y CA -0.662 57.410 58.100 -0.045 0.000 1.025 10 Y CB 2.213 40.657 38.460 -0.026 0.000 1.263 10 Y HN 0.662 nan 8.280 nan 0.000 0.454 11 R N 2.643 123.196 120.500 0.088 0.000 2.265 11 R HA 0.478 4.820 4.340 0.004 0.000 0.314 11 R C -1.347 174.991 176.300 0.062 0.000 1.053 11 R CA -0.727 55.399 56.100 0.043 0.000 0.931 11 R CB 0.513 30.819 30.300 0.011 0.000 1.024 11 R HN 0.694 nan 8.270 nan 0.000 0.457 12 L N 3.978 125.219 121.223 0.029 0.000 2.313 12 L HA 0.200 4.543 4.340 0.004 0.000 0.282 12 L C -0.439 176.437 176.870 0.009 0.000 1.092 12 L CA 0.500 55.350 54.840 0.017 0.000 0.831 12 L CB 1.582 43.642 42.059 0.001 0.000 1.159 12 L HN 0.629 nan 8.230 nan 0.000 0.442 13 S N 6.697 122.404 115.700 0.012 0.000 3.716 13 S HA 0.161 4.633 4.470 0.004 0.000 0.254 13 S C 0.288 174.891 174.600 0.005 0.000 1.209 13 S CA -0.309 57.896 58.200 0.009 0.000 1.026 13 S CB -0.702 62.505 63.200 0.012 0.000 1.625 13 S HN 0.609 nan 8.310 nan 0.000 0.500 14 R N 1.779 122.280 120.500 0.002 0.000 3.267 14 R HA -0.182 4.161 4.340 0.004 0.000 0.254 14 R C -0.080 176.221 176.300 0.001 0.000 0.993 14 R CA 0.795 56.895 56.100 0.001 0.000 0.670 14 R CB -2.057 28.244 30.300 0.002 0.000 1.125 14 R HN 0.918 nan 8.270 nan 0.000 0.434 15 E N -1.181 119.018 120.200 -0.001 0.000 7.395 15 E HA -0.152 4.200 4.350 0.004 0.000 0.536 15 E C -0.947 175.652 176.600 -0.001 0.000 1.193 15 E CA 0.591 56.990 56.400 -0.001 0.000 2.656 15 E CB 0.026 29.727 29.700 0.000 0.000 0.891 15 E HN 0.390 nan 8.360 nan 0.000 0.262 16 I N -0.730 119.839 120.570 -0.002 0.000 2.689 16 I HA 0.504 4.677 4.170 0.004 0.000 0.299 16 I C 0.403 176.519 176.117 -0.003 0.000 1.059 16 I CA -0.626 60.673 61.300 -0.002 0.000 1.055 16 I CB 2.117 40.114 38.000 -0.005 0.000 1.243 16 I HN 0.374 nan 8.210 nan 0.000 0.425 17 S N 4.875 120.573 115.700 -0.002 0.000 3.806 17 S HA 0.143 4.615 4.470 0.004 0.000 0.218 17 S C 0.671 175.267 174.600 -0.007 0.000 1.146 17 S CA -0.500 57.698 58.200 -0.003 0.000 1.030 17 S CB -1.087 62.113 63.200 -0.001 0.000 1.617 17 S HN 0.681 nan 8.310 nan 0.000 0.487 18 L N -0.998 120.221 121.223 -0.007 0.000 2.688 18 L HA 0.430 4.772 4.340 0.004 0.000 0.234 18 L C 0.735 177.597 176.870 -0.013 0.000 1.192 18 L CA -0.575 54.258 54.840 -0.011 0.000 0.984 18 L CB -0.498 41.557 42.059 -0.007 0.000 1.232 18 L HN 0.318 nan 8.230 nan 0.000 0.465 19 R N 1.320 121.813 120.500 -0.011 0.000 2.561 19 R HA 0.092 4.434 4.340 0.004 0.000 0.347 19 R C 1.355 177.644 176.300 -0.018 0.000 0.916 19 R CA 0.678 56.771 56.100 -0.011 0.000 1.063 19 R CB 0.555 30.850 30.300 -0.008 0.000 0.916 19 R HN 0.519 nan 8.270 nan 0.000 0.410 20 A N 3.928 126.737 122.820 -0.019 0.000 2.168 20 A HA -0.082 4.240 4.320 0.004 0.000 0.215 20 A C 1.604 179.171 177.584 -0.029 0.000 1.152 20 A CA 0.966 52.986 52.037 -0.028 0.000 0.716 20 A CB -0.080 18.904 19.000 -0.026 0.000 0.794 20 A HN 0.912 nan 8.150 nan 0.000 0.465 21 E N -0.540 119.647 120.200 -0.021 0.000 2.442 21 E HA 0.010 4.362 4.350 0.004 0.000 0.195 21 E C 0.745 177.335 176.600 -0.017 0.000 1.030 21 E CA -0.040 56.349 56.400 -0.018 0.000 0.869 21 E CB 0.215 29.907 29.700 -0.013 0.000 0.857 21 E HN 0.538 nan 8.360 nan 0.000 0.505 25 K N 1.115 121.503 120.400 -0.021 0.000 2.097 25 K HA 0.016 4.338 4.320 0.004 0.000 0.205 25 K C 1.893 178.499 176.600 0.010 0.000 1.050 25 K CA 1.076 57.361 56.287 -0.002 0.000 0.938 25 K CB 0.149 32.648 32.500 -0.002 0.000 0.718 25 K HN 0.073 nan 8.250 nan 0.000 0.442 26 Q N 0.312 120.112 119.800 -0.001 0.000 2.212 26 Q HA 0.108 4.450 4.340 0.004 0.000 0.199 26 Q C 2.239 178.272 176.000 0.055 0.000 0.950 26 Q CA 0.595 56.411 55.803 0.022 0.000 0.863 26 Q CB 0.060 28.803 28.738 0.009 0.000 0.944 26 Q HN 0.286 nan 8.270 nan 0.000 0.465 27 L N -0.133 121.084 121.223 -0.011 0.000 2.109 27 L HA -0.072 4.271 4.340 0.004 0.000 0.207 27 L C 2.373 179.357 176.870 0.190 0.000 1.086 27 L CA 0.924 55.767 54.840 0.005 0.000 0.760 27 L CB -0.785 41.045 42.059 -0.382 0.000 0.910 27 L HN 0.071 nan 8.230 nan 0.000 0.437 28 A N 0.540 123.416 122.820 0.093 0.000 1.927 28 A HA -0.199 4.124 4.320 0.004 0.000 0.220 28 A C 1.795 179.445 177.584 0.109 0.000 1.185 28 A CA 1.799 53.894 52.037 0.096 0.000 0.639 28 A CB -0.783 18.246 19.000 0.048 0.000 0.820 28 A HN 0.562 nan 8.150 nan 0.000 0.451 32 F N 2.124 122.086 119.950 0.020 0.000 2.456 32 F HA 0.561 5.090 4.527 0.004 0.000 0.358 32 F C 0.738 176.537 175.800 -0.003 0.000 1.095 32 F CA 1.060 59.049 58.000 -0.018 0.000 1.216 32 F CB 1.021 40.017 39.000 -0.006 0.000 1.125 32 F HN 0.754 nan 8.300 nan 0.000 0.549 33 T N 4.583 118.617 114.554 -0.867 0.000 2.876 33 T HA 0.563 4.915 4.350 0.004 0.000 0.289 33 T C -2.897 171.147 174.700 -1.093 0.000 1.014 33 T CA -2.335 59.304 62.100 -0.768 0.000 0.986 33 T CB 1.648 70.328 68.868 -0.314 0.000 1.021 33 T HN 0.279 nan 8.240 nan 0.000 0.458 34 P HA 0.253 nan 4.420 nan 0.000 0.270 34 P C -0.146 177.056 177.300 -0.163 0.000 1.223 34 P CA -0.652 62.298 63.100 -0.249 0.000 0.785 34 P CB 0.229 31.948 31.700 0.031 0.000 0.923 35 C N 1.886 121.162 119.300 -0.040 0.000 2.662 35 C HA 0.418 4.880 4.460 0.004 0.000 0.420 35 C C 1.557 176.530 174.990 -0.029 0.000 1.314 35 C CA 0.264 59.259 59.018 -0.038 0.000 1.963 35 C CB -0.464 27.271 27.740 -0.007 0.000 2.686 35 C HN 0.673 nan 8.230 nan 0.000 0.609 36 G N 1.527 110.302 108.800 -0.043 0.000 2.562 36 G HA2 0.382 4.344 3.960 0.004 0.000 0.275 36 G HA3 0.382 4.344 3.960 0.004 0.000 0.275 36 G C 0.859 175.736 174.900 -0.039 0.000 1.196 36 G CA 0.166 45.245 45.100 -0.035 0.000 0.908 36 G HN 0.917 nan 8.290 nan 0.000 0.524 37 S N -0.664 115.008 115.700 -0.045 0.000 2.515 37 S HA -0.065 4.407 4.470 0.004 0.000 0.231 37 S C 1.352 175.891 174.600 -0.101 0.000 0.987 37 S CA 0.704 58.866 58.200 -0.064 0.000 0.936 37 S CB 0.109 63.272 63.200 -0.062 0.000 0.766 37 S HN 0.497 nan 8.310 nan 0.000 0.528 38 Q N 1.177 120.919 119.800 -0.096 0.000 2.282 38 Q HA 0.294 4.636 4.340 0.004 0.000 0.206 38 Q C -0.405 175.561 176.000 -0.056 0.000 0.878 38 Q CA 0.140 55.885 55.803 -0.095 0.000 0.944 38 Q CB 0.015 28.703 28.738 -0.085 0.000 1.100 38 Q HN 0.623 nan 8.270 nan 0.000 0.509 45 W N 0.364 121.748 121.300 0.141 0.000 2.216 45 W HA 0.463 5.125 4.660 0.004 0.000 0.326 45 W C 0.779 177.354 176.519 0.092 0.000 1.319 45 W CA -0.261 57.140 57.345 0.092 0.000 1.213 45 W CB 1.304 30.802 29.460 0.063 0.000 1.171 45 W HN 0.441 nan 8.180 nan 0.000 0.557 46 V N 0.833 120.939 119.914 0.321 0.000 3.001 46 V HA 0.617 4.739 4.120 0.004 0.000 0.314 46 V C -2.589 173.580 176.094 0.125 0.000 1.099 46 V CA -3.706 58.688 62.300 0.157 0.000 0.989 46 V CB 1.533 33.370 31.823 0.022 0.000 1.040 46 V HN 0.253 nan 8.190 nan 0.000 0.434 47 P HA 0.221 nan 4.420 nan 0.000 0.260 47 P C -2.454 174.823 177.300 -0.039 0.000 1.185 47 P CA -0.131 62.959 63.100 -0.018 0.000 0.763 47 P CB -0.482 31.183 31.700 -0.059 0.000 0.776 51 S N -0.308 115.223 115.700 -0.280 0.000 2.420 51 S HA -0.199 4.273 4.470 0.004 0.000 0.237 51 S C 1.589 175.985 174.600 -0.339 0.000 1.023 51 S CA 2.118 60.121 58.200 -0.329 0.000 0.991 51 S CB -0.756 62.203 63.200 -0.402 0.000 0.792 51 S HN 0.630 nan 8.310 nan 0.000 0.488 52 H N 0.463 119.373 119.070 -0.267 0.000 2.521 52 H HA 0.293 4.851 4.556 0.004 0.000 0.286 52 H C 0.883 176.117 175.328 -0.157 0.000 1.034 52 H CA 0.993 56.906 56.048 -0.225 0.000 1.278 52 H CB -0.033 29.541 29.762 -0.314 0.000 1.386 52 H HN 0.471 nan 8.280 nan 0.000 0.567 53 S N -0.615 115.050 115.700 -0.058 0.000 2.627 53 S HA 0.234 4.707 4.470 0.004 0.000 0.283 53 S C -0.281 174.281 174.600 -0.065 0.000 1.127 53 S CA -0.718 57.444 58.200 -0.064 0.000 0.863 53 S CB 2.071 65.214 63.200 -0.095 0.000 1.121 53 S HN 0.025 nan 8.310 nan 0.000 0.479 54 D N 1.086 121.460 120.400 -0.044 0.000 2.417 54 D HA 0.387 5.030 4.640 0.004 0.000 0.207 54 D C 0.339 176.627 176.300 -0.020 0.000 1.075 54 D CA 0.220 54.202 54.000 -0.030 0.000 0.851 54 D CB 0.525 41.313 40.800 -0.021 0.000 0.976 54 D HN 0.600 nan 8.370 nan 0.000 0.505 55 A N 0.814 123.617 122.820 -0.028 0.000 2.454 55 A HA 0.207 4.529 4.320 0.004 0.000 0.260 55 A C 1.154 178.721 177.584 -0.028 0.000 1.106 55 A CA -0.133 51.890 52.037 -0.024 0.000 0.780 55 A CB 0.164 19.153 19.000 -0.019 0.000 1.044 55 A HN 0.223 nan 8.150 nan 0.000 0.498 56 L N 2.006 123.218 121.223 -0.018 0.000 2.313 56 L HA 0.010 4.353 4.340 0.004 0.000 0.214 56 L C 1.466 178.297 176.870 -0.064 0.000 1.119 56 L CA 1.266 56.097 54.840 -0.016 0.000 0.809 56 L CB -0.623 41.431 42.059 -0.008 0.000 0.933 56 L HN 0.889 nan 8.230 nan 0.000 0.449 57 T N -3.395 111.120 114.554 -0.066 0.000 2.885 57 T HA 0.423 4.776 4.350 0.004 0.000 0.285 57 T C -0.885 173.813 174.700 -0.003 0.000 1.019 57 T CA -0.639 61.425 62.100 -0.060 0.000 1.010 57 T CB 2.249 71.071 68.868 -0.077 0.000 1.022 57 T HN 0.102 nan 8.240 nan 0.000 0.466 58 H N 0.928 119.927 119.070 -0.118 0.000 2.547 58 H HA 0.651 5.210 4.556 0.004 0.000 0.342 58 H C -1.359 173.926 175.328 -0.072 0.000 1.048 58 H CA -0.643 55.332 56.048 -0.121 0.000 1.204 58 H CB 1.363 31.027 29.762 -0.163 0.000 1.493 58 H HN 0.633 nan 8.280 nan 0.000 0.511 59 V N 3.885 123.585 119.914 -0.357 0.000 2.459 59 V HA 0.765 4.887 4.120 0.004 0.000 0.295 59 V C -0.285 175.700 176.094 -0.182 0.000 1.029 59 V CA -0.296 61.919 62.300 -0.143 0.000 0.874 59 V CB 1.247 33.027 31.823 -0.072 0.000 0.985 59 V HN 0.986 nan 8.190 nan 0.000 0.438 60 A N 3.956 126.839 122.820 0.105 0.000 2.679 60 A HA 0.698 5.021 4.320 0.004 0.000 0.288 60 A C 0.086 177.699 177.584 0.048 0.000 1.160 60 A CA -0.457 51.627 52.037 0.079 0.000 0.763 60 A CB 0.286 19.412 19.000 0.210 0.000 1.270 60 A HN 0.871 nan 8.150 nan 0.000 0.417 61 N N 0.993 119.706 118.700 0.022 0.000 2.989 61 N HA -0.157 4.585 4.740 0.004 0.000 0.247 61 N C 0.837 176.370 175.510 0.037 0.000 1.119 61 N CA 2.238 55.294 53.050 0.011 0.000 0.755 61 N CB -1.306 37.166 38.487 -0.025 0.000 1.100 61 N HN 2.285 nan 8.380 nan 0.000 0.550 62 G N -0.796 108.037 108.800 0.054 0.000 2.168 62 G HA2 -0.333 3.629 3.960 0.004 0.000 0.257 62 G HA3 -0.333 3.629 3.960 0.004 0.000 0.257 62 G C -0.309 174.672 174.900 0.136 0.000 0.997 62 G CA 0.631 45.774 45.100 0.072 0.000 0.708 62 G HN 0.400 nan 8.290 nan 0.000 0.520 63 Q N -0.371 119.546 119.800 0.195 0.000 2.322 63 Q HA 0.711 5.054 4.340 0.004 0.000 0.265 63 Q C 0.209 176.483 176.000 0.457 0.000 0.985 63 Q CA -0.391 55.639 55.803 0.379 0.000 0.849 63 Q CB 1.818 30.689 28.738 0.223 0.000 1.274 63 Q HN 0.484 nan 8.270 nan 0.000 0.449 64 I N 1.327 122.181 120.570 0.473 0.000 2.433 64 I HA 0.504 4.676 4.170 0.004 0.000 0.292 64 I C -0.365 175.984 176.117 0.387 0.000 1.001 64 I CA -1.169 60.314 61.300 0.305 0.000 1.119 64 I CB 2.129 40.220 38.000 0.151 0.000 1.289 64 I HN 0.191 nan 8.210 nan 0.000 0.438 65 V N 7.805 127.818 119.914 0.166 0.000 2.680 65 V HA 0.691 4.813 4.120 0.004 0.000 0.309 65 V C -0.601 175.541 176.094 0.080 0.000 1.052 65 V CA -0.469 61.929 62.300 0.163 0.000 0.908 65 V CB 1.975 33.763 31.823 -0.059 0.000 1.001 65 V HN 0.638 nan 8.190 nan 0.000 0.431 66 I N 4.025 124.665 120.570 0.116 0.000 2.994 66 I HA 0.714 4.887 4.170 0.004 0.000 0.306 66 I C -1.374 174.857 176.117 0.190 0.000 1.195 66 I CA -0.580 60.737 61.300 0.028 0.000 1.001 66 I CB 1.888 39.727 38.000 -0.270 0.000 1.244 66 I HN 0.720 nan 8.210 nan 0.000 0.437 67 C N 4.521 123.993 119.300 0.286 0.000 2.431 67 C HA 0.879 5.342 4.460 0.004 0.000 0.321 67 C C 0.161 175.431 174.990 0.468 0.000 1.202 67 C CA 0.088 59.299 59.018 0.321 0.000 1.398 67 C CB 0.660 28.510 27.740 0.183 0.000 2.047 67 C HN 0.984 nan 8.230 nan 0.000 0.465 68 A N 5.987 128.984 122.820 0.295 0.000 2.258 68 A HA 0.733 5.055 4.320 0.004 0.000 0.316 68 A C -0.256 177.305 177.584 -0.038 0.000 1.279 68 A CA -0.442 51.609 52.037 0.022 0.000 0.876 68 A CB 0.419 19.340 19.000 -0.131 0.000 1.170 68 A HN 0.943 nan 8.150 nan 0.000 0.520 69 R N 2.101 122.544 120.500 -0.095 0.000 2.404 69 R HA 0.504 4.847 4.340 0.004 0.000 0.291 69 R C -0.503 175.751 176.300 -0.076 0.000 1.025 69 R CA -0.308 55.682 56.100 -0.183 0.000 0.991 69 R CB 0.763 30.735 30.300 -0.546 0.000 1.053 69 R HN 0.684 nan 8.270 nan 0.000 0.479 70 K N 2.557 122.953 120.400 -0.008 0.000 2.427 70 K HA 0.170 4.492 4.320 0.004 0.000 0.252 70 K C -1.642 175.055 176.600 0.161 0.000 0.931 70 K CA -0.567 55.778 56.287 0.096 0.000 0.793 70 K CB 1.859 34.376 32.500 0.029 0.000 1.211 70 K HN 0.718 nan 8.250 nan 0.000 0.426 71 E N 3.442 123.773 120.200 0.218 0.000 2.199 71 E HA 0.204 4.557 4.350 0.004 0.000 0.265 71 E C -1.589 174.979 176.600 -0.053 0.000 0.882 71 E CA -0.464 55.971 56.400 0.059 0.000 0.759 71 E CB 1.766 31.651 29.700 0.308 0.000 1.148 71 E HN 0.573 nan 8.360 nan 0.000 0.412 72 E N 3.410 123.500 120.200 -0.182 0.000 2.234 72 E HA 0.244 4.597 4.350 0.004 0.000 0.266 72 E C -1.022 175.490 176.600 -0.146 0.000 0.877 72 E CA -0.922 55.406 56.400 -0.120 0.000 0.758 72 E CB 1.121 30.771 29.700 -0.082 0.000 1.170 72 E HN 0.257 nan 8.360 nan 0.000 0.415 73 K N 3.523 123.867 120.400 -0.093 0.000 2.412 73 K HA 0.159 4.481 4.320 0.004 0.000 0.281 73 K C 0.001 176.566 176.600 -0.058 0.000 1.027 73 K CA 0.045 56.288 56.287 -0.074 0.000 0.989 73 K CB 0.417 32.882 32.500 -0.059 0.000 0.935 73 K HN 0.578 nan 8.250 nan 0.000 0.475 74 I N 4.686 125.234 120.570 -0.036 0.000 2.278 74 I HA -0.061 4.111 4.170 0.004 0.000 0.300 74 I C 0.033 176.123 176.117 -0.045 0.000 1.174 74 I CA -0.117 61.172 61.300 -0.018 0.000 1.347 74 I CB -0.069 37.960 38.000 0.048 0.000 1.473 74 I HN 0.107 nan 8.210 nan 0.000 0.595 75 L N 9.235 130.430 121.223 -0.046 0.000 2.457 75 L HA 0.592 4.935 4.340 0.004 0.000 0.252 75 L C -2.427 174.420 176.870 -0.038 0.000 1.132 75 L CA -2.028 52.779 54.840 -0.054 0.000 0.938 75 L CB 0.278 42.304 42.059 -0.056 0.000 1.246 75 L HN 0.162 nan 8.230 nan 0.000 0.476 76 P HA 0.263 nan 4.420 nan 0.000 0.268 76 P C 0.888 178.175 177.300 -0.022 0.000 1.205 76 P CA 0.035 63.122 63.100 -0.022 0.000 0.771 76 P CB 0.936 32.626 31.700 -0.017 0.000 0.858 77 S N 3.206 118.896 115.700 -0.016 0.000 2.383 77 S HA -0.100 4.372 4.470 0.004 0.000 0.229 77 S C -0.739 173.853 174.600 -0.014 0.000 1.030 77 S CA 1.651 59.842 58.200 -0.014 0.000 1.002 77 S CB -1.506 61.688 63.200 -0.011 0.000 0.829 77 S HN 0.590 nan 8.310 nan 0.000 0.467 78 P HA 0.044 nan 4.420 nan 0.000 0.223 78 P C 1.339 178.629 177.300 -0.015 0.000 1.151 78 P CA 0.545 63.638 63.100 -0.012 0.000 0.787 78 P CB -0.073 31.622 31.700 -0.009 0.000 0.788 79 V N -0.289 119.613 119.914 -0.021 0.000 2.379 79 V HA -0.185 3.937 4.120 0.004 0.000 0.245 79 V C 2.352 178.430 176.094 -0.026 0.000 1.044 79 V CA 1.446 63.729 62.300 -0.027 0.000 1.036 79 V CB -0.961 30.838 31.823 -0.040 0.000 0.664 79 V HN 0.027 nan 8.190 nan 0.000 0.453 80 I N 0.152 120.707 120.570 -0.025 0.000 2.163 80 I HA -0.266 3.906 4.170 0.004 0.000 0.240 80 I C 2.561 178.669 176.117 -0.015 0.000 1.081 80 I CA 1.912 63.200 61.300 -0.021 0.000 1.353 80 I CB -0.526 37.463 38.000 -0.019 0.000 1.054 80 I HN 0.243 nan 8.210 nan 0.000 0.407 81 K N 1.019 121.411 120.400 -0.013 0.000 2.089 81 K HA -0.322 4.000 4.320 0.004 0.000 0.210 81 K C 2.257 178.850 176.600 -0.010 0.000 1.048 81 K CA 2.235 58.515 56.287 -0.010 0.000 0.926 81 K CB -0.206 32.289 32.500 -0.009 0.000 0.714 81 K HN 0.440 nan 8.250 nan 0.000 0.448 82 Q N -0.249 119.544 119.800 -0.012 0.000 2.096 82 Q HA -0.096 4.246 4.340 0.004 0.000 0.197 82 Q C 1.988 177.982 176.000 -0.011 0.000 0.964 82 Q CA 1.188 56.985 55.803 -0.011 0.000 0.838 82 Q CB -0.251 28.480 28.738 -0.012 0.000 0.906 82 Q HN 0.357 nan 8.270 nan 0.000 0.444 83 A N 1.423 124.234 122.820 -0.014 0.000 1.927 83 A HA -0.218 4.104 4.320 0.004 0.000 0.220 83 A C 2.057 179.635 177.584 -0.009 0.000 1.185 83 A CA 1.649 53.678 52.037 -0.013 0.000 0.639 83 A CB -0.827 18.163 19.000 -0.016 0.000 0.820 83 A HN 0.491 nan 8.150 nan 0.000 0.451 84 L N -0.219 120.999 121.223 -0.009 0.000 1.988 84 L HA -0.129 4.213 4.340 0.004 0.000 0.207 84 L C 2.427 179.294 176.870 -0.006 0.000 1.071 84 L CA 2.380 57.216 54.840 -0.007 0.000 0.744 84 L CB -0.660 41.395 42.059 -0.007 0.000 0.893 84 L HN 0.524 nan 8.230 nan 0.000 0.433 85 E N -0.160 120.036 120.200 -0.007 0.000 2.065 85 E HA -0.343 4.010 4.350 0.004 0.000 0.201 85 E C 2.125 178.721 176.600 -0.006 0.000 1.016 85 E CA 1.387 57.784 56.400 -0.006 0.000 0.818 85 E CB -0.533 29.164 29.700 -0.006 0.000 0.749 85 E HN 0.653 nan 8.360 nan 0.000 0.453 86 A N 2.146 124.962 122.820 -0.006 0.000 1.915 86 A HA -0.332 3.991 4.320 0.004 0.000 0.220 86 A C 2.127 179.707 177.584 -0.005 0.000 1.198 86 A CA 2.713 54.746 52.037 -0.006 0.000 0.647 86 A CB -0.643 18.353 19.000 -0.007 0.000 0.825 86 A HN 0.355 nan 8.150 nan 0.000 0.456 87 K N -1.052 119.345 120.400 -0.005 0.000 2.186 87 K HA 0.226 4.548 4.320 0.004 0.000 0.202 87 K C 1.856 178.453 176.600 -0.005 0.000 1.052 87 K CA 1.032 57.316 56.287 -0.005 0.000 0.965 87 K CB -0.321 32.176 32.500 -0.005 0.000 0.746 87 K HN 0.367 nan 8.250 nan 0.000 0.457 88 I N 1.248 121.815 120.570 -0.005 0.000 2.394 88 I HA -0.151 4.022 4.170 0.004 0.000 0.251 88 I C 2.015 178.129 176.117 -0.004 0.000 1.136 88 I CA 1.064 62.361 61.300 -0.005 0.000 1.425 88 I CB -0.115 37.882 38.000 -0.005 0.000 1.079 88 I HN 0.428 nan 8.210 nan 0.000 0.425 89 A N -0.364 122.453 122.820 -0.004 0.000 2.169 89 A HA -0.083 4.240 4.320 0.004 0.000 0.212 89 A C 2.215 179.797 177.584 -0.004 0.000 1.153 89 A CA 0.670 52.705 52.037 -0.004 0.000 0.756 89 A CB -0.171 18.826 19.000 -0.004 0.000 0.813 89 A HN 0.251 nan 8.150 nan 0.000 0.471 90 K N -0.461 119.936 120.400 -0.004 0.000 2.284 90 K HA 0.200 4.522 4.320 0.004 0.000 0.198 90 K C 1.671 178.268 176.600 -0.004 0.000 1.048 90 K CA 0.223 56.507 56.287 -0.004 0.000 0.987 90 K CB -0.136 32.361 32.500 -0.004 0.000 0.800 90 K HN 0.475 nan 8.250 nan 0.000 0.486 91 L N 0.939 122.159 121.223 -0.004 0.000 1.970 91 L HA -0.227 4.115 4.340 0.004 0.000 0.212 91 L C 2.073 178.941 176.870 -0.004 0.000 1.071 91 L CA 1.678 56.515 54.840 -0.004 0.000 0.751 91 L CB -0.488 41.568 42.059 -0.005 0.000 0.889 91 L HN 0.147 nan 8.230 nan 0.000 0.432 92 E N 0.074 120.272 120.200 -0.004 0.000 2.204 92 E HA -0.179 4.174 4.350 0.004 0.000 0.195 92 E C 2.126 178.724 176.600 -0.003 0.000 0.990 92 E CA 0.986 57.384 56.400 -0.003 0.000 0.821 92 E CB -0.195 29.503 29.700 -0.003 0.000 0.750 92 E HN 0.473 nan 8.360 nan 0.000 0.477 93 A N 0.613 123.431 122.820 -0.003 0.000 2.186 93 A HA -0.144 4.179 4.320 0.004 0.000 0.219 93 A C 0.860 178.442 177.584 -0.003 0.000 1.159 93 A CA 1.032 53.067 52.037 -0.003 0.000 0.680 93 A CB 0.063 19.061 19.000 -0.003 0.000 0.787 93 A HN -0.017 nan 8.150 nan 0.000 0.467 94 E N -0.607 119.591 120.200 -0.003 0.000 2.914 94 E HA 0.429 4.781 4.350 0.004 0.000 0.246 94 E C -0.909 175.689 176.600 -0.003 0.000 1.146 94 E CA -0.374 56.024 56.400 -0.003 0.000 0.803 94 E CB 0.281 29.979 29.700 -0.003 0.000 1.409 94 E HN 0.352 nan 8.360 nan 0.000 0.392 95 Q N 0.612 120.410 119.800 -0.003 0.000 2.334 95 Q HA -0.117 4.226 4.340 0.004 0.000 0.295 95 Q C -0.864 175.134 176.000 -0.003 0.000 1.179 95 Q CA 0.708 56.509 55.803 -0.003 0.000 0.704 95 Q CB -1.052 27.684 28.738 -0.003 0.000 0.828 95 Q HN 0.549 nan 8.270 nan 0.000 0.317 96 A N 4.764 127.583 122.820 -0.003 0.000 2.199 96 A HA 0.537 4.860 4.320 0.004 0.000 0.300 96 A C -0.065 177.517 177.584 -0.003 0.000 1.308 96 A CA 1.159 53.194 52.037 -0.003 0.000 0.886 96 A CB 0.202 19.200 19.000 -0.003 0.000 1.139 96 A HN 1.088 nan 8.150 nan 0.000 0.513 97 R N -1.722 118.777 120.500 -0.003 0.000 1.761 97 R HA -0.107 4.235 4.340 0.004 0.000 0.392 97 R C 0.835 177.133 176.300 -0.003 0.000 1.218 97 R CA 0.767 56.865 56.100 -0.003 0.000 0.940 97 R CB -0.735 29.564 30.300 -0.003 0.000 2.917 97 R HN 1.015 nan 8.270 nan 0.000 0.491 98 K N 3.696 124.094 120.400 -0.003 0.000 1.997 98 K HA 0.019 4.342 4.320 0.004 0.000 0.212 98 K C 0.631 177.229 176.600 -0.004 0.000 1.033 98 K CA 1.352 57.637 56.287 -0.004 0.000 0.950 98 K CB -0.208 32.290 32.500 -0.004 0.000 0.751 98 K HN 0.560 nan 8.250 nan 0.000 0.444 99 L N 0.917 122.138 121.223 -0.004 0.000 2.277 99 L HA -0.187 4.156 4.340 0.004 0.000 0.461 99 L C -0.455 176.412 176.870 -0.005 0.000 1.003 99 L CA 0.668 55.505 54.840 -0.004 0.000 1.248 99 L CB -0.946 41.110 42.059 -0.004 0.000 1.025 99 L HN 0.725 nan 8.230 nan 0.000 0.523 100 K N 3.463 123.860 120.400 -0.005 0.000 2.510 100 K HA 0.157 4.479 4.320 0.004 0.000 0.327 100 K C -0.081 176.516 176.600 -0.004 0.000 1.309 100 K CA -0.098 56.187 56.287 -0.004 0.000 1.171 100 K CB 0.642 33.140 32.500 -0.004 0.000 1.427 100 K HN 0.672 nan 8.250 nan 0.000 0.446 101 K N -0.804 119.593 120.400 -0.004 0.000 10.479 101 K HA -0.277 4.046 4.320 0.004 0.000 0.489 101 K C 0.527 177.124 176.600 -0.005 0.000 0.452 101 K CA 2.493 58.777 56.287 -0.004 0.000 1.755 101 K CB -1.564 30.933 32.500 -0.004 0.000 0.798 101 K HN 0.636 nan 8.250 nan 0.000 1.199 102 T N 2.440 116.991 114.554 -0.005 0.000 3.252 102 T HA 0.042 4.394 4.350 0.004 0.000 0.250 102 T C 1.161 175.857 174.700 -0.006 0.000 1.123 102 T CA 0.566 62.663 62.100 -0.006 0.000 1.006 102 T CB 0.033 68.898 68.868 -0.006 0.000 0.992 102 T HN 0.245 nan 8.240 nan 0.000 0.547 103 E N 1.740 121.936 120.200 -0.006 0.000 2.075 103 E HA 0.075 4.427 4.350 0.004 0.000 0.190 103 E C 1.138 177.734 176.600 -0.007 0.000 0.969 103 E CA 0.735 57.131 56.400 -0.007 0.000 0.815 103 E CB 0.134 29.831 29.700 -0.006 0.000 0.776 103 E HN 0.330 nan 8.360 nan 0.000 0.457 104 K N 1.130 121.527 120.400 -0.006 0.000 2.814 104 K HA 0.032 4.355 4.320 0.004 0.000 0.213 104 K C 0.430 177.027 176.600 -0.005 0.000 1.113 104 K CA -0.036 56.247 56.287 -0.005 0.000 1.145 104 K CB 0.474 32.971 32.500 -0.005 0.000 0.948 104 K HN 0.007 nan 8.250 nan 0.000 0.464 105 D N -0.721 119.676 120.400 -0.005 0.000 2.277 105 D HA -0.107 4.536 4.640 0.004 0.000 0.209 105 D C 1.700 177.996 176.300 -0.006 0.000 0.970 105 D CA 0.957 54.954 54.000 -0.005 0.000 0.874 105 D CB 0.402 41.199 40.800 -0.005 0.000 0.982 105 D HN 0.083 nan 8.370 nan 0.000 0.504 106 S N -0.186 115.510 115.700 -0.008 0.000 2.371 106 S HA -0.082 4.390 4.470 0.004 0.000 0.224 106 S C 1.974 176.568 174.600 -0.010 0.000 1.029 106 S CA 0.427 58.621 58.200 -0.011 0.000 0.978 106 S CB -0.530 62.662 63.200 -0.014 0.000 0.833 106 S HN 0.191 nan 8.310 nan 0.000 0.466 107 L N 1.661 122.879 121.223 -0.008 0.000 2.072 107 L HA 0.172 4.514 4.340 0.004 0.000 0.205 107 L C 2.707 179.576 176.870 -0.002 0.000 1.079 107 L CA 1.575 56.411 54.840 -0.006 0.000 0.752 107 L CB -0.546 41.510 42.059 -0.006 0.000 0.906 107 L HN 0.253 nan 8.230 nan 0.000 0.436 108 K N -0.557 119.841 120.400 -0.002 0.000 2.147 108 K HA -0.207 4.115 4.320 0.004 0.000 0.205 108 K C 1.378 177.981 176.600 0.005 0.000 1.049 108 K CA 1.754 58.041 56.287 -0.000 0.000 0.936 108 K CB -0.006 32.493 32.500 -0.002 0.000 0.722 108 K HN 0.323 nan 8.250 nan 0.000 0.446 109 D N -0.099 120.306 120.400 0.008 0.000 2.289 109 D HA -0.058 4.584 4.640 0.004 0.000 0.207 109 D C 1.355 177.679 176.300 0.039 0.000 0.966 109 D CA 0.561 54.574 54.000 0.021 0.000 0.868 109 D CB 0.351 41.161 40.800 0.016 0.000 0.943 109 D HN 0.231 nan 8.370 nan 0.000 0.514 110 E N 0.213 120.425 120.200 0.019 0.000 2.058 110 E HA -0.200 4.152 4.350 0.004 0.000 0.194 110 E C 2.392 179.019 176.600 0.046 0.000 0.997 110 E CA 1.461 57.876 56.400 0.025 0.000 0.801 110 E CB -0.178 29.523 29.700 0.002 0.000 0.746 110 E HN 0.328 nan 8.360 nan 0.000 0.450 111 V N -0.277 119.651 119.914 0.024 0.000 2.358 111 V HA -0.202 3.920 4.120 0.004 0.000 0.246 111 V C 2.178 178.280 176.094 0.014 0.000 1.047 111 V CA 1.355 63.664 62.300 0.014 0.000 1.035 111 V CB -0.599 31.224 31.823 -0.000 0.000 0.658 111 V HN 0.142 nan 8.190 nan 0.000 0.452 112 L N 0.066 121.302 121.223 0.021 0.000 2.046 112 L HA -0.133 4.209 4.340 0.004 0.000 0.208 112 L C 2.786 179.669 176.870 0.021 0.000 1.077 112 L CA 2.326 57.173 54.840 0.012 0.000 0.747 112 L CB -0.819 41.248 42.059 0.012 0.000 0.896 112 L HN 0.503 nan 8.230 nan 0.000 0.432 113 H N -1.751 117.305 119.070 -0.023 0.000 2.491 113 H HA -0.131 4.427 4.556 0.004 0.000 0.290 113 H C 2.398 177.712 175.328 -0.024 0.000 1.050 113 H CA 1.419 57.454 56.048 -0.022 0.000 1.309 113 H CB 0.351 30.102 29.762 -0.018 0.000 1.392 113 H HN 0.157 nan 8.280 nan 0.000 0.554 114 S N -1.230 114.508 115.700 0.063 0.000 2.421 114 S HA 0.081 4.554 4.470 0.004 0.000 0.224 114 S C 1.841 176.420 174.600 -0.035 0.000 1.035 114 S CA 0.462 58.679 58.200 0.029 0.000 0.953 114 S CB 0.093 63.316 63.200 0.038 0.000 0.810 114 S HN 0.426 nan 8.310 nan 0.000 0.497 115 L N 0.545 121.741 121.223 -0.046 0.000 2.286 115 L HA 0.145 4.488 4.340 0.004 0.000 0.203 115 L C 2.124 178.937 176.870 -0.095 0.000 1.068 115 L CA 0.165 54.963 54.840 -0.069 0.000 0.811 115 L CB -0.440 41.584 42.059 -0.059 0.000 0.989 115 L HN 0.275 nan 8.230 nan 0.000 0.467 116 L N 1.403 122.570 121.223 -0.094 0.000 2.030 116 L HA -0.210 4.132 4.340 0.004 0.000 0.222 116 L C -0.353 176.450 176.870 -0.112 0.000 1.082 116 L CA 2.556 57.334 54.840 -0.104 0.000 0.785 116 L CB -1.866 40.126 42.059 -0.111 0.000 0.895 116 L HN 0.086 nan 8.230 nan 0.000 0.439 117 P HA -0.164 nan 4.420 nan 0.000 0.218 117 P C 1.202 178.453 177.300 -0.081 0.000 1.148 117 P CA 1.715 64.752 63.100 -0.105 0.000 0.822 117 P CB -0.122 31.509 31.700 -0.115 0.000 0.784 118 R N -1.081 119.354 120.500 -0.108 0.000 2.246 118 R HA 0.375 4.717 4.340 0.004 0.000 0.199 118 R C 0.963 177.096 176.300 -0.278 0.000 0.984 118 R CA 0.095 56.107 56.100 -0.147 0.000 1.015 118 R CB -0.682 29.525 30.300 -0.154 0.000 0.930 118 R HN -0.059 nan 8.270 nan 0.000 0.475 119 A N 2.049 124.729 122.820 -0.233 0.000 2.565 119 A HA 0.165 4.488 4.320 0.004 0.000 0.237 119 A C -0.445 177.057 177.584 -0.138 0.000 1.053 119 A CA 0.054 51.942 52.037 -0.249 0.000 0.755 119 A CB -0.178 18.745 19.000 -0.129 0.000 0.980 119 A HN 0.179 nan 8.150 nan 0.000 0.506 120 F N 0.945 120.872 119.950 -0.037 0.000 2.368 120 F HA 0.462 4.991 4.527 0.003 0.000 0.315 120 F C 1.170 176.920 175.800 -0.084 0.000 1.145 120 F CA -0.599 57.378 58.000 -0.038 0.000 1.095 120 F CB 0.883 39.869 39.000 -0.024 0.000 1.286 120 F HN 0.459 nan 8.300 nan 0.000 0.530 121 S N 0.245 116.004 115.700 0.099 0.000 2.565 121 S HA 0.566 5.039 4.470 0.004 0.000 0.290 121 S C -0.457 173.940 174.600 -0.338 0.000 1.150 121 S CA -0.828 57.248 58.200 -0.207 0.000 1.058 121 S CB 1.607 64.536 63.200 -0.452 0.000 1.032 121 S HN 0.524 nan 8.310 nan 0.000 0.510 122 R N 1.681 121.935 120.500 -0.411 0.000 2.445 122 R HA 0.485 4.827 4.340 0.004 0.000 0.308 122 R C -1.736 174.231 176.300 -0.556 0.000 0.961 122 R CA -0.414 55.477 56.100 -0.348 0.000 0.862 122 R CB 0.458 30.677 30.300 -0.135 0.000 1.144 122 R HN 0.466 nan 8.270 nan 0.000 0.447 123 F N 2.036 121.986 119.950 -0.000 0.000 2.421 123 F HA 0.413 4.942 4.527 0.004 0.000 0.337 123 F C 0.497 176.273 175.800 -0.039 0.000 1.105 123 F CA -0.311 57.669 58.000 -0.033 0.000 1.049 123 F CB 2.093 41.056 39.000 -0.062 0.000 1.139 123 F HN 0.556 nan 8.300 nan 0.000 0.479 124 S N 3.006 118.784 115.700 0.131 0.000 2.564 124 S HA 0.748 5.220 4.470 0.004 0.000 0.274 124 S C -1.393 173.222 174.600 0.025 0.000 1.124 124 S CA -0.703 57.531 58.200 0.058 0.000 0.869 124 S CB 2.249 65.466 63.200 0.028 0.000 1.105 124 S HN 0.682 nan 8.310 nan 0.000 0.472 125 Q N 1.098 120.905 119.800 0.011 0.000 2.281 125 Q HA 0.487 4.830 4.340 0.004 0.000 0.263 125 Q C -1.306 174.701 176.000 0.011 0.000 0.989 125 Q CA -0.550 55.251 55.803 -0.004 0.000 0.852 125 Q CB 2.597 31.325 28.738 -0.016 0.000 1.337 125 Q HN 0.847 nan 8.270 nan 0.000 0.418 130 I N 5.482 126.125 120.570 0.121 0.000 2.418 130 I HA 0.216 4.389 4.170 0.004 0.000 0.287 130 I C -0.546 175.536 176.117 -0.059 0.000 1.008 130 I CA -0.632 60.626 61.300 -0.070 0.000 1.104 130 I CB 1.795 39.822 38.000 0.045 0.000 1.264 130 I HN 0.290 nan 8.210 nan 0.000 0.438 131 D N 4.747 124.981 120.400 -0.278 0.000 2.473 131 D HA 0.118 4.760 4.640 0.004 0.000 0.226 131 D C 1.275 177.547 176.300 -0.048 0.000 1.089 131 D CA -0.366 53.571 54.000 -0.104 0.000 0.883 131 D CB 1.304 41.887 40.800 -0.363 0.000 1.029 131 D HN 0.676 nan 8.370 nan 0.000 0.517 132 T N 0.046 114.616 114.554 0.025 0.000 2.977 132 T HA -0.090 4.263 4.350 0.004 0.000 0.271 132 T C 1.744 176.451 174.700 0.012 0.000 1.105 132 T CA 0.714 62.824 62.100 0.017 0.000 1.116 132 T CB 0.015 68.904 68.868 0.035 0.000 0.878 132 T HN 0.168 nan 8.240 nan 0.000 0.509 133 V N 2.426 122.352 119.914 0.020 0.000 2.300 133 V HA -0.025 4.097 4.120 0.004 0.000 0.241 133 V C 2.418 178.510 176.094 -0.002 0.000 1.034 133 V CA 1.380 63.689 62.300 0.015 0.000 1.021 133 V CB -0.523 31.317 31.823 0.029 0.000 0.662 133 V HN 0.438 nan 8.190 nan 0.000 0.458 134 N N 0.717 119.407 118.700 -0.016 0.000 2.571 134 N HA -0.011 4.731 4.740 0.004 0.000 0.189 134 N C 1.430 176.910 175.510 -0.049 0.000 1.154 134 N CA 1.041 54.069 53.050 -0.037 0.000 0.907 134 N CB -0.043 38.412 38.487 -0.053 0.000 0.977 134 N HN 0.628 nan 8.380 nan 0.000 0.449 135 G N 0.786 109.558 108.800 -0.048 0.000 2.295 135 G HA2 -0.260 3.702 3.960 0.004 0.000 0.287 135 G HA3 -0.260 3.702 3.960 0.004 0.000 0.287 135 G C -0.334 174.531 174.900 -0.059 0.000 1.055 135 G CA 0.134 45.209 45.100 -0.041 0.000 0.922 135 G HN 0.291 nan 8.290 nan 0.000 0.503 136 L N -0.769 120.389 121.223 -0.109 0.000 2.388 136 L HA 0.715 5.057 4.340 0.004 0.000 0.264 136 L C 0.457 177.210 176.870 -0.194 0.000 0.998 136 L CA -1.250 53.507 54.840 -0.138 0.000 0.817 136 L CB 1.983 43.924 42.059 -0.196 0.000 1.338 136 L HN 0.047 nan 8.230 nan 0.000 0.414 140 D N 3.521 123.804 120.400 -0.194 0.000 2.713 140 D HA 0.472 5.114 4.640 0.004 0.000 0.229 140 D C -0.187 176.015 176.300 -0.163 0.000 1.136 140 D CA 0.170 53.904 54.000 -0.444 0.000 1.010 140 D CB 0.241 40.333 40.800 -1.179 0.000 1.084 140 D HN 0.944 nan 8.370 nan 0.000 0.495 141 C N -0.295 118.988 119.300 -0.028 0.000 2.985 141 C HA 0.855 5.318 4.460 0.004 0.000 0.314 141 C C 1.517 176.532 174.990 0.041 0.000 1.215 141 C CA -0.420 58.603 59.018 0.010 0.000 1.414 141 C CB 1.092 28.846 27.740 0.025 0.000 1.842 141 C HN 0.268 nan 8.230 nan 0.000 0.477 142 A N 1.826 124.671 122.820 0.041 0.000 2.014 142 A HA 0.328 4.650 4.320 0.004 0.000 0.218 142 A C 1.130 178.740 177.584 0.044 0.000 1.163 142 A CA 1.417 53.482 52.037 0.046 0.000 0.652 142 A CB -0.617 18.410 19.000 0.045 0.000 0.808 142 A HN 1.736 nan 8.150 nan 0.000 0.449 143 S N -2.300 113.426 115.700 0.044 0.000 2.503 143 S HA 0.663 5.135 4.470 0.004 0.000 0.301 143 S C 0.941 175.578 174.600 0.061 0.000 1.087 143 S CA -0.116 58.110 58.200 0.044 0.000 1.042 143 S CB 1.776 64.997 63.200 0.034 0.000 1.043 143 S HN 0.869 nan 8.310 nan 0.000 0.489 144 A N 2.623 125.482 122.820 0.065 0.000 1.940 144 A HA -0.187 4.135 4.320 0.004 0.000 0.221 144 A C 2.138 179.768 177.584 0.078 0.000 1.190 144 A CA 1.842 53.934 52.037 0.090 0.000 0.647 144 A CB -0.778 18.267 19.000 0.074 0.000 0.821 144 A HN 0.829 nan 8.150 nan 0.000 0.457 145 K N -0.597 119.833 120.400 0.049 0.000 2.062 145 K HA -0.142 4.180 4.320 0.004 0.000 0.205 145 K C 2.153 178.769 176.600 0.027 0.000 1.051 145 K CA 1.671 57.978 56.287 0.033 0.000 0.941 145 K CB -0.142 32.371 32.500 0.021 0.000 0.719 145 K HN 0.409 nan 8.250 nan 0.000 0.440 146 K N 0.698 121.117 120.400 0.031 0.000 2.097 146 K HA -0.066 4.256 4.320 0.004 0.000 0.206 146 K C 1.731 178.350 176.600 0.032 0.000 1.049 146 K CA 1.438 57.740 56.287 0.025 0.000 0.933 146 K CB -0.224 32.291 32.500 0.026 0.000 0.717 146 K HN 0.137 nan 8.250 nan 0.000 0.442 147 A N 0.549 123.405 122.820 0.060 0.000 1.969 147 A HA -0.119 4.203 4.320 0.004 0.000 0.218 147 A C 1.755 179.336 177.584 -0.005 0.000 1.169 147 A CA 1.610 53.690 52.037 0.072 0.000 0.635 147 A CB -0.392 18.732 19.000 0.207 0.000 0.810 147 A HN 0.497 nan 8.150 nan 0.000 0.445 148 E N -0.347 119.855 120.200 0.003 0.000 2.216 148 E HA -0.100 4.253 4.350 0.004 0.000 0.192 148 E C 1.083 177.664 176.600 -0.033 0.000 0.988 148 E CA 0.777 57.155 56.400 -0.037 0.000 0.834 148 E CB -0.047 29.651 29.700 -0.004 0.000 0.772 148 E HN 0.480 nan 8.360 nan 0.000 0.479 149 D N 0.042 120.432 120.400 -0.017 0.000 2.123 149 D HA -0.078 4.564 4.640 0.004 0.000 0.200 149 D C 1.823 178.103 176.300 -0.032 0.000 0.976 149 D CA 1.232 55.217 54.000 -0.024 0.000 0.831 149 D CB -0.231 40.555 40.800 -0.023 0.000 0.974 149 D HN 0.057 nan 8.370 nan 0.000 0.469 150 T N 0.583 115.128 114.554 -0.016 0.000 2.867 150 T HA -0.027 4.325 4.350 0.004 0.000 0.268 150 T C 2.158 176.899 174.700 0.069 0.000 1.057 150 T CA 0.518 62.631 62.100 0.022 0.000 1.136 150 T CB -0.070 68.843 68.868 0.075 0.000 0.874 150 T HN 0.098 nan 8.240 nan 0.000 0.466 151 L N 0.634 121.854 121.223 -0.005 0.000 2.068 151 L HA 0.071 4.413 4.340 0.004 0.000 0.204 151 L C 3.082 179.960 176.870 0.012 0.000 1.076 151 L CA 0.974 55.796 54.840 -0.031 0.000 0.753 151 L CB -0.688 41.256 42.059 -0.193 0.000 0.910 151 L HN 0.217 nan 8.230 nan 0.000 0.439 152 A N 0.126 122.941 122.820 -0.009 0.000 1.892 152 A HA -0.265 4.057 4.320 0.004 0.000 0.218 152 A C 2.313 179.916 177.584 0.030 0.000 1.188 152 A CA 1.832 53.871 52.037 0.004 0.000 0.631 152 A CB -0.961 18.031 19.000 -0.013 0.000 0.822 152 A HN 0.394 nan 8.150 nan 0.000 0.447 153 L N -1.184 120.047 121.223 0.013 0.000 2.013 153 L HA -0.205 4.138 4.340 0.004 0.000 0.212 153 L C 2.567 179.580 176.870 0.238 0.000 1.073 153 L CA 2.204 57.049 54.840 0.008 0.000 0.753 153 L CB -0.345 41.585 42.059 -0.216 0.000 0.890 153 L HN 0.505 nan 8.230 nan 0.000 0.432 154 L N 0.255 121.690 121.223 0.354 0.000 2.017 154 L HA -0.231 4.111 4.340 0.004 0.000 0.208 154 L C 2.781 179.770 176.870 0.200 0.000 1.073 154 L CA 1.813 56.901 54.840 0.413 0.000 0.745 154 L CB -0.696 41.528 42.059 0.274 0.000 0.894 154 L HN 0.211 nan 8.230 nan 0.000 0.432 155 R N -0.243 120.326 120.500 0.116 0.000 2.193 155 R HA -0.219 4.123 4.340 0.004 0.000 0.229 155 R C 2.306 178.648 176.300 0.070 0.000 1.110 155 R CA 1.651 57.790 56.100 0.065 0.000 0.988 155 R CB -0.179 30.140 30.300 0.030 0.000 0.871 155 R HN 0.469 nan 8.270 nan 0.000 0.458 156 K N -0.210 120.243 120.400 0.089 0.000 2.076 156 K HA -0.003 4.319 4.320 0.004 0.000 0.204 156 K C 1.841 178.502 176.600 0.103 0.000 1.051 156 K CA 1.569 57.902 56.287 0.077 0.000 0.949 156 K CB 0.045 32.579 32.500 0.058 0.000 0.726 156 K HN 0.034 nan 8.250 nan 0.000 0.443 157 S N 0.888 116.692 115.700 0.173 0.000 2.400 157 S HA -0.062 4.410 4.470 0.004 0.000 0.232 157 S C 1.627 176.284 174.600 0.094 0.000 1.025 157 S CA 1.164 59.472 58.200 0.180 0.000 0.993 157 S CB -0.063 63.315 63.200 0.296 0.000 0.808 157 S HN 0.311 nan 8.310 nan 0.000 0.478 158 L N -1.100 120.167 121.223 0.074 0.000 2.642 158 L HA 0.334 4.677 4.340 0.004 0.000 0.233 158 L C 1.833 178.720 176.870 0.030 0.000 1.077 158 L CA 0.495 55.358 54.840 0.038 0.000 0.879 158 L CB 0.082 42.153 42.059 0.020 0.000 1.151 158 L HN 0.510 nan 8.230 nan 0.000 0.495 159 G N 0.425 109.246 108.800 0.035 0.000 3.349 159 G HA2 -0.255 3.708 3.960 0.004 0.000 0.202 159 G HA3 -0.255 3.708 3.960 0.004 0.000 0.202 159 G C 0.240 175.152 174.900 0.021 0.000 1.588 159 G CA 0.081 45.197 45.100 0.025 0.000 1.198 159 G HN 0.379 nan 8.290 nan 0.000 0.588 160 S N -0.230 115.480 115.700 0.016 0.000 2.536 160 S HA 0.830 5.302 4.470 0.004 0.000 0.298 160 S C -1.014 173.592 174.600 0.010 0.000 1.083 160 S CA -0.298 57.909 58.200 0.012 0.000 0.995 160 S CB 2.547 65.752 63.200 0.008 0.000 1.058 160 S HN 1.633 nan 8.310 nan 0.000 0.488 161 L N 2.189 123.416 121.223 0.005 0.000 2.564 161 L HA 0.466 4.809 4.340 0.004 0.000 0.259 161 L C -2.962 173.904 176.870 -0.006 0.000 1.101 161 L CA -1.081 53.759 54.840 -0.000 0.000 0.900 161 L CB 1.700 43.758 42.059 -0.001 0.000 1.110 161 L HN 0.573 nan 8.230 nan 0.000 0.468 162 P HA 0.357 nan 4.420 nan 0.000 0.283 162 P C -0.751 176.555 177.300 0.010 0.000 1.412 162 P CA -0.162 62.941 63.100 0.004 0.000 0.912 162 P CB 1.073 32.777 31.700 0.008 0.000 1.132 163 V N 2.434 122.354 119.914 0.011 0.000 2.715 163 V HA 0.865 4.987 4.120 0.004 0.000 0.310 163 V C 0.038 176.189 176.094 0.095 0.000 1.054 163 V CA -1.173 61.155 62.300 0.046 0.000 0.928 163 V CB 1.979 33.787 31.823 -0.025 0.000 1.007 163 V HN 0.354 nan 8.190 nan 0.000 0.437 164 V N -0.186 119.818 119.914 0.150 0.000 3.007 164 V HA 0.785 4.907 4.120 0.004 0.000 0.311 164 V C -2.865 173.350 176.094 0.202 0.000 1.120 164 V CA -2.667 59.733 62.300 0.167 0.000 0.980 164 V CB 1.578 33.446 31.823 0.074 0.000 1.033 164 V HN 0.768 nan 8.190 nan 0.000 0.429 165 P HA 0.223 nan 4.420 nan 0.000 0.269 165 P C -0.465 176.770 177.300 -0.108 0.000 1.211 165 P CA -0.016 62.995 63.100 -0.147 0.000 0.781 165 P CB 0.299 31.920 31.700 -0.131 0.000 0.877 166 L N 0.824 121.949 121.223 -0.162 0.000 2.371 166 L HA 0.395 4.737 4.340 0.004 0.000 0.272 166 L C 0.993 177.814 176.870 -0.082 0.000 1.124 166 L CA 0.331 55.110 54.840 -0.103 0.000 0.816 166 L CB 0.721 42.714 42.059 -0.111 0.000 1.129 166 L HN 0.405 nan 8.230 nan 0.000 0.448 170 N N 2.726 121.411 118.700 -0.025 0.000 2.518 170 N HA 0.369 5.112 4.740 0.004 0.000 0.283 170 N C -2.502 172.972 175.510 -0.060 0.000 1.119 170 N CA -1.124 51.903 53.050 -0.038 0.000 0.983 170 N CB 0.634 39.098 38.487 -0.037 0.000 1.139 170 N HN 0.096 nan 8.380 nan 0.000 0.465 171 P HA 0.156 nan 4.420 nan 0.000 0.268 171 P C 1.050 178.279 177.300 -0.118 0.000 1.204 171 P CA -0.187 62.866 63.100 -0.077 0.000 0.768 171 P CB 0.812 32.473 31.700 -0.065 0.000 0.842 172 I N 1.692 122.184 120.570 -0.130 0.000 2.163 172 I HA -0.329 3.843 4.170 0.004 0.000 0.243 172 I C 1.747 177.736 176.117 -0.212 0.000 1.085 172 I CA 1.703 62.892 61.300 -0.185 0.000 1.347 172 I CB -0.657 37.249 38.000 -0.155 0.000 1.044 172 I HN 0.386 nan 8.210 nan 0.000 0.408 173 E N 0.990 121.101 120.200 -0.149 0.000 2.118 173 E HA -0.212 4.140 4.350 0.004 0.000 0.195 173 E C 1.945 178.449 176.600 -0.159 0.000 0.992 173 E CA 1.156 57.474 56.400 -0.138 0.000 0.804 173 E CB -0.426 29.220 29.700 -0.089 0.000 0.741 173 E HN 0.296 nan 8.360 nan 0.000 0.458 174 L N 0.412 121.544 121.223 -0.151 0.000 2.131 174 L HA -0.005 4.337 4.340 0.004 0.000 0.206 174 L C 2.100 178.855 176.870 -0.192 0.000 1.087 174 L CA 1.660 56.422 54.840 -0.130 0.000 0.767 174 L CB -0.915 41.091 42.059 -0.089 0.000 0.917 174 L HN 0.128 nan 8.230 nan 0.000 0.441 175 T N -0.354 114.029 114.554 -0.285 0.000 2.812 175 T HA -0.092 4.260 4.350 0.004 0.000 0.264 175 T C 1.988 176.187 174.700 -0.834 0.000 1.042 175 T CA 1.033 62.840 62.100 -0.488 0.000 1.140 175 T CB -0.236 68.316 68.868 -0.527 0.000 0.870 175 T HN 0.177 nan 8.240 nan 0.000 0.445 176 L N 0.810 121.620 121.223 -0.690 0.000 2.131 176 L HA -0.098 4.244 4.340 0.004 0.000 0.210 176 L C 2.817 179.529 176.870 -0.264 0.000 1.092 176 L CA 1.086 55.581 54.840 -0.576 0.000 0.759 176 L CB -1.175 40.666 42.059 -0.363 0.000 0.903 176 L HN 0.268 nan 8.230 nan 0.000 0.435 177 T N -1.182 113.262 114.554 -0.182 0.000 2.812 177 T HA -0.155 4.197 4.350 0.004 0.000 0.264 177 T C 1.812 176.507 174.700 -0.008 0.000 1.042 177 T CA 1.200 63.262 62.100 -0.064 0.000 1.140 177 T CB -0.039 68.795 68.868 -0.056 0.000 0.870 177 T HN 0.185 nan 8.240 nan 0.000 0.445 178 E N 0.228 120.411 120.200 -0.029 0.000 2.153 178 E HA -0.102 4.251 4.350 0.004 0.000 0.194 178 E C 1.679 178.423 176.600 0.239 0.000 0.988 178 E CA 1.066 57.514 56.400 0.079 0.000 0.811 178 E CB -0.289 29.454 29.700 0.072 0.000 0.746 178 E HN 0.512 nan 8.360 nan 0.000 0.466 179 W N 0.168 121.475 121.300 0.011 0.000 2.333 179 W HA -0.142 4.521 4.660 0.005 0.000 0.316 179 W C 2.290 178.817 176.519 0.013 0.000 1.215 179 W CA 1.068 58.423 57.345 0.016 0.000 1.278 179 W CB -1.380 28.088 29.460 0.014 0.000 1.154 179 W HN -0.002 nan 8.180 nan 0.000 0.486 180 V N 0.667 120.735 119.914 0.258 0.000 2.261 180 V HA -0.294 3.828 4.120 0.004 0.000 0.246 180 V C 2.597 178.755 176.094 0.108 0.000 1.047 180 V CA 2.285 64.672 62.300 0.145 0.000 1.015 180 V CB -1.008 30.874 31.823 0.099 0.000 0.642 180 V HN 0.128 nan 8.190 nan 0.000 0.446 181 R N 0.712 121.270 120.500 0.095 0.000 2.103 181 R HA -0.206 4.136 4.340 0.004 0.000 0.242 181 R C 2.414 178.757 176.300 0.072 0.000 1.142 181 R CA 2.204 58.347 56.100 0.072 0.000 0.960 181 R CB -0.353 29.982 30.300 0.059 0.000 0.858 181 R HN 0.681 nan 8.270 nan 0.000 0.439 182 S N -1.706 114.051 115.700 0.095 0.000 2.528 182 S HA 0.113 4.585 4.470 0.004 0.000 0.219 182 S C 1.277 175.913 174.600 0.061 0.000 0.985 182 S CA 0.601 58.847 58.200 0.077 0.000 0.914 182 S CB 0.608 63.866 63.200 0.096 0.000 0.776 182 S HN 0.614 nan 8.310 nan 0.000 0.526 183 G N 0.072 108.914 108.800 0.071 0.000 2.141 183 G HA2 -0.193 3.770 3.960 0.004 0.000 0.242 183 G HA3 -0.193 3.770 3.960 0.004 0.000 0.242 183 G C -0.014 174.903 174.900 0.028 0.000 0.982 183 G CA 0.209 45.337 45.100 0.047 0.000 0.662 183 G HN 1.277 nan 8.290 nan 0.000 0.527 184 S N -0.733 114.983 115.700 0.027 0.000 2.614 184 S HA 0.792 5.264 4.470 0.004 0.000 0.275 184 S C 0.193 174.705 174.600 -0.147 0.000 1.161 184 S CA 0.739 58.910 58.200 -0.047 0.000 0.969 184 S CB 1.188 64.353 63.200 -0.057 0.000 1.059 184 S HN 1.899 nan 8.310 nan 0.000 0.482 185 A N 3.464 126.103 122.820 -0.300 0.000 2.425 185 A HA 0.702 5.025 4.320 0.004 0.000 0.242 185 A C 1.024 177.961 177.584 -1.079 0.000 1.077 185 A CA 0.218 51.674 52.037 -0.968 0.000 0.781 185 A CB -0.324 18.314 19.000 -0.603 0.000 1.020 185 A HN 1.730 nan 8.150 nan 0.000 0.494 186 A N 0.905 122.691 122.820 -1.724 0.000 2.577 186 A HA 0.243 4.565 4.320 0.004 0.000 0.233 186 A C 0.786 178.228 177.584 -0.236 0.000 1.076 186 A CA 0.584 52.265 52.037 -0.594 0.000 0.767 186 A CB -0.162 18.756 19.000 -0.137 0.000 1.017 186 A HN 1.009 nan 8.150 nan 0.000 0.511 187 Q N 0.129 119.883 119.800 -0.077 0.000 2.286 187 Q HA 0.350 4.692 4.340 0.004 0.000 0.290 187 Q C 1.070 177.055 176.000 -0.026 0.000 1.049 187 Q CA 1.118 56.889 55.803 -0.053 0.000 0.923 187 Q CB 0.038 28.768 28.738 -0.013 0.000 1.183 187 Q HN 1.808 nan 8.270 nan 0.000 0.383 188 G N 3.199 111.910 108.800 -0.148 0.000 2.339 188 G HA2 -0.235 3.727 3.960 0.004 0.000 0.209 188 G HA3 -0.235 3.727 3.960 0.004 0.000 0.209 188 G C -0.408 174.166 174.900 -0.543 0.000 1.015 188 G CA -0.153 44.760 45.100 -0.311 0.000 0.635 188 G HN 0.549 nan 8.290 nan 0.000 0.499 189 F N 1.403 121.342 119.950 -0.019 0.000 2.492 189 F HA 0.779 5.309 4.527 0.005 0.000 0.327 189 F C 0.341 176.057 175.800 -0.140 0.000 1.079 189 F CA -0.665 57.318 58.000 -0.029 0.000 0.967 189 F CB 2.119 41.067 39.000 -0.087 0.000 1.169 189 F HN 0.138 nan 8.300 nan 0.000 0.472 190 Q N 2.894 122.709 119.800 0.026 0.000 2.356 190 Q HA 0.499 4.841 4.340 0.004 0.000 0.270 190 Q C -1.347 174.655 176.000 0.004 0.000 1.058 190 Q CA -0.868 54.919 55.803 -0.026 0.000 0.802 190 Q CB 1.751 30.456 28.738 -0.054 0.000 1.303 190 Q HN 0.701 nan 8.270 nan 0.000 0.444 191 L N 4.880 126.103 121.223 0.001 0.000 2.584 191 L HA 0.001 4.344 4.340 0.004 0.000 0.272 191 L C 0.375 177.245 176.870 -0.000 0.000 1.195 191 L CA 0.407 55.259 54.840 0.020 0.000 0.920 191 L CB -0.305 41.780 42.059 0.044 0.000 1.173 191 L HN 0.605 nan 8.230 nan 0.000 0.489 192 L N 2.791 124.007 121.223 -0.010 0.000 2.926 192 L HA 0.327 4.669 4.340 0.004 0.000 0.183 192 L C 0.532 177.399 176.870 -0.005 0.000 1.766 192 L CA -0.551 54.279 54.840 -0.017 0.000 2.062 192 L CB 0.362 42.399 42.059 -0.036 0.000 2.755 192 L HN 0.598 nan 8.230 nan 0.000 0.584 193 D N -0.324 120.072 120.400 -0.007 0.000 2.563 193 D HA 0.113 4.756 4.640 0.004 0.000 0.237 193 D C -0.434 175.868 176.300 0.002 0.000 1.282 193 D CA 0.256 54.257 54.000 0.001 0.000 0.816 193 D CB 1.232 42.033 40.800 0.001 0.000 1.066 193 D HN 0.370 nan 8.370 nan 0.000 0.501 194 E N 1.207 121.406 120.200 -0.002 0.000 2.260 194 E HA 0.596 4.948 4.350 0.004 0.000 0.266 194 E C -1.681 174.917 176.600 -0.004 0.000 0.887 194 E CA -0.665 55.733 56.400 -0.003 0.000 0.777 194 E CB 2.028 31.725 29.700 -0.005 0.000 1.205 194 E HN 0.019 nan 8.360 nan 0.000 0.414 195 A N 3.915 126.732 122.820 -0.005 0.000 2.594 195 A HA 0.566 4.888 4.320 0.004 0.000 0.291 195 A C -1.430 176.140 177.584 -0.024 0.000 1.105 195 A CA -0.749 51.282 52.037 -0.010 0.000 0.694 195 A CB 1.936 20.936 19.000 -0.000 0.000 1.291 195 A HN 0.659 nan 8.150 nan 0.000 0.410 196 E N 0.648 120.831 120.200 -0.029 0.000 2.199 196 E HA 0.621 4.973 4.350 0.004 0.000 0.265 196 E C -2.010 174.561 176.600 -0.048 0.000 0.882 196 E CA -0.499 55.876 56.400 -0.041 0.000 0.759 196 E CB 1.151 30.832 29.700 -0.032 0.000 1.148 196 E HN 0.491 nan 8.360 nan 0.000 0.412 197 L N 4.324 125.506 121.223 -0.069 0.000 2.376 197 L HA 0.481 4.823 4.340 0.004 0.000 0.275 197 L C -0.463 176.369 176.870 -0.064 0.000 0.987 197 L CA -0.448 54.352 54.840 -0.065 0.000 0.828 197 L CB 1.740 43.748 42.059 -0.086 0.000 1.249 197 L HN 0.383 nan 8.230 nan 0.000 0.409 198 K N 1.386 121.761 120.400 -0.043 0.000 2.270 198 K HA 0.526 4.848 4.320 0.004 0.000 0.255 198 K C -0.226 176.361 176.600 -0.021 0.000 0.936 198 K CA -0.682 55.584 56.287 -0.034 0.000 0.809 198 K CB 2.174 34.656 32.500 -0.030 0.000 1.131 198 K HN 0.549 nan 8.250 nan 0.000 0.427 199 S N 1.711 117.402 115.700 -0.015 0.000 2.560 199 S HA 0.008 4.480 4.470 0.004 0.000 0.276 199 S C 1.304 175.899 174.600 -0.009 0.000 1.350 199 S CA -0.192 58.005 58.200 -0.005 0.000 1.024 199 S CB 0.292 63.492 63.200 -0.001 0.000 0.864 199 S HN 0.560 nan 8.310 nan 0.000 0.536 200 L N 2.092 123.312 121.223 -0.006 0.000 2.465 200 L HA 0.157 4.499 4.340 0.004 0.000 0.224 200 L C 0.128 176.994 176.870 -0.008 0.000 1.145 200 L CA 0.468 55.303 54.840 -0.009 0.000 0.834 200 L CB -0.263 41.792 42.059 -0.007 0.000 0.944 200 L HN 0.484 nan 8.230 nan 0.000 0.451 201 L N 0.307 121.527 121.223 -0.005 0.000 2.272 201 L HA 0.227 4.569 4.340 0.004 0.000 0.289 201 L C 0.138 177.005 176.870 -0.005 0.000 1.032 201 L CA -0.635 54.203 54.840 -0.004 0.000 0.810 201 L CB 1.263 43.321 42.059 -0.002 0.000 1.205 201 L HN -0.066 nan 8.230 nan 0.000 0.422 202 E N 3.110 123.307 120.200 -0.006 0.000 2.585 202 E HA -0.072 4.280 4.350 0.004 0.000 0.252 202 E C -0.343 176.255 176.600 -0.004 0.000 0.981 202 E CA 0.931 57.328 56.400 -0.006 0.000 0.943 202 E CB 0.139 29.835 29.700 -0.005 0.000 0.923 202 E HN 0.544 nan 8.360 nan 0.000 0.486 203 D N 1.511 121.908 120.400 -0.004 0.000 2.765 203 D HA -0.122 4.520 4.640 0.004 0.000 0.189 203 D C 0.983 177.283 176.300 -0.001 0.000 0.939 203 D CA 1.164 55.162 54.000 -0.003 0.000 0.998 203 D CB -1.365 39.434 40.800 -0.002 0.000 1.044 203 D HN 0.597 nan 8.370 nan 0.000 0.457 204 G N 0.264 109.063 108.800 -0.002 0.000 3.042 204 G HA2 0.461 4.423 3.960 0.004 0.000 0.212 204 G HA3 0.461 4.423 3.960 0.004 0.000 0.212 204 G C 0.802 175.703 174.900 0.003 0.000 1.166 204 G CA 0.799 45.900 45.100 0.002 0.000 0.767 204 G HN 0.895 nan 8.290 nan 0.000 0.546 205 G N -1.159 107.639 108.800 -0.004 0.000 3.162 205 G HA2 0.249 4.212 3.960 0.004 0.000 0.599 205 G HA3 0.249 4.212 3.960 0.004 0.000 0.599 205 G C -1.177 173.707 174.900 -0.026 0.000 1.335 205 G CA -0.559 44.536 45.100 -0.008 0.000 1.091 205 G HN 0.667 nan 8.290 nan 0.000 0.570 206 V N 3.984 123.875 119.914 -0.037 0.000 2.487 206 V HA 0.702 4.824 4.120 0.004 0.000 0.298 206 V C 0.035 176.077 176.094 -0.085 0.000 1.028 206 V CA -1.037 61.230 62.300 -0.054 0.000 0.860 206 V CB 1.814 33.615 31.823 -0.037 0.000 0.991 206 V HN 0.694 nan 8.190 nan 0.000 0.427 207 I N 4.601 125.092 120.570 -0.132 0.000 2.410 207 I HA 0.515 4.687 4.170 0.004 0.000 0.286 207 I C 0.031 176.072 176.117 -0.128 0.000 1.009 207 I CA -0.567 60.621 61.300 -0.186 0.000 1.111 207 I CB 1.757 39.499 38.000 -0.430 0.000 1.262 207 I HN 0.549 nan 8.210 nan 0.000 0.443 208 R N 4.118 124.568 120.500 -0.084 0.000 2.229 208 R HA 0.729 5.071 4.340 0.004 0.000 0.332 208 R C -0.306 175.967 176.300 -0.044 0.000 0.989 208 R CA -0.363 55.705 56.100 -0.053 0.000 0.842 208 R CB 1.848 32.129 30.300 -0.032 0.000 1.119 208 R HN 0.768 nan 8.270 nan 0.000 0.456 209 A N 3.618 126.417 122.820 -0.035 0.000 2.331 209 A HA 0.509 4.831 4.320 0.004 0.000 0.320 209 A C -0.693 176.888 177.584 -0.006 0.000 1.138 209 A CA -0.685 51.342 52.037 -0.016 0.000 0.790 209 A CB 0.971 19.966 19.000 -0.008 0.000 1.206 209 A HN 0.618 nan 8.150 nan 0.000 0.470 210 K N 1.060 121.459 120.400 -0.000 0.000 2.318 210 K HA 0.484 4.806 4.320 0.004 0.000 0.249 210 K C -0.513 176.090 176.600 0.006 0.000 0.942 210 K CA -0.837 55.451 56.287 0.003 0.000 0.808 210 K CB 1.514 34.016 32.500 0.003 0.000 1.189 210 K HN 0.684 nan 8.250 nan 0.000 0.428 211 K N 0.861 121.264 120.400 0.005 0.000 3.035 211 K HA -0.274 4.048 4.320 0.004 0.000 0.262 211 K C -0.463 176.142 176.600 0.008 0.000 1.024 211 K CA 0.722 57.013 56.287 0.006 0.000 0.748 211 K CB -0.979 31.525 32.500 0.006 0.000 1.247 211 K HN 0.527 nan 8.250 nan 0.000 0.482 212 Q N 0.997 120.803 119.800 0.010 0.000 2.348 212 Q HA 0.282 4.624 4.340 0.004 0.000 0.271 212 Q C -1.184 174.825 176.000 0.016 0.000 1.067 212 Q CA -0.868 54.944 55.803 0.015 0.000 0.839 212 Q CB 1.680 30.431 28.738 0.021 0.000 1.354 212 Q HN 0.122 nan 8.270 nan 0.000 0.447 213 D N 2.998 123.409 120.400 0.018 0.000 2.352 213 D HA 0.114 4.756 4.640 0.004 0.000 0.245 213 D C 0.433 176.749 176.300 0.027 0.000 1.224 213 D CA 0.192 54.203 54.000 0.018 0.000 0.879 213 D CB 0.472 41.281 40.800 0.015 0.000 1.057 213 D HN 0.734 nan 8.370 nan 0.000 0.491 214 L N 2.370 123.610 121.223 0.029 0.000 2.056 214 L HA -0.056 4.287 4.340 0.004 0.000 0.207 214 L C 1.457 178.354 176.870 0.045 0.000 1.078 214 L CA 0.965 55.830 54.840 0.041 0.000 0.749 214 L CB -0.654 41.430 42.059 0.043 0.000 0.901 214 L HN 0.477 nan 8.230 nan 0.000 0.433 215 T N -1.190 113.386 114.554 0.037 0.000 3.176 215 T HA 0.376 4.728 4.350 0.004 0.000 0.301 215 T C 0.022 174.737 174.700 0.023 0.000 1.115 215 T CA -0.351 61.768 62.100 0.033 0.000 1.027 215 T CB 0.072 68.956 68.868 0.027 0.000 1.063 215 T HN 0.309 nan 8.240 nan 0.000 0.669 216 S N 1.579 117.293 115.700 0.024 0.000 2.587 216 S HA 0.365 4.837 4.470 0.004 0.000 0.269 216 S C 0.379 174.986 174.600 0.013 0.000 1.154 216 S CA -0.786 57.424 58.200 0.016 0.000 0.824 216 S CB 1.339 64.550 63.200 0.018 0.000 1.118 216 S HN 0.623 nan 8.310 nan 0.000 0.462 217 E N 0.185 120.385 120.200 0.000 0.000 2.502 217 E HA 0.133 4.485 4.350 0.004 0.000 0.194 217 E C 1.118 177.694 176.600 -0.040 0.000 1.062 217 E CA 0.324 56.715 56.400 -0.015 0.000 0.867 217 E CB -0.134 29.554 29.700 -0.020 0.000 0.888 217 E HN 0.719 nan 8.360 nan 0.000 0.510 218 E N 0.507 120.693 120.200 -0.023 0.000 2.077 218 E HA -0.153 4.200 4.350 0.004 0.000 0.193 218 E C 1.619 178.198 176.600 -0.034 0.000 0.989 218 E CA 1.077 57.456 56.400 -0.036 0.000 0.800 218 E CB 0.115 29.829 29.700 0.025 0.000 0.746 218 E HN 0.325 nan 8.360 nan 0.000 0.452 219 I N 0.547 121.156 120.570 0.064 0.000 2.235 219 I HA -0.164 4.008 4.170 0.004 0.000 0.241 219 I C 2.359 178.532 176.117 0.093 0.000 1.085 219 I CA 1.150 62.545 61.300 0.159 0.000 1.378 219 I CB -1.634 36.436 38.000 0.117 0.000 1.076 219 I HN 0.071 nan 8.210 nan 0.000 0.415 220 T N 2.088 116.664 114.554 0.035 0.000 2.653 220 T HA -0.262 4.091 4.350 0.004 0.000 0.267 220 T C 1.744 176.433 174.700 -0.018 0.000 1.037 220 T CA 2.135 64.243 62.100 0.013 0.000 1.159 220 T CB -0.417 68.452 68.868 0.001 0.000 0.859 220 T HN 0.252 nan 8.240 nan 0.000 0.449 221 N N 0.316 118.958 118.700 -0.097 0.000 2.137 221 N HA -0.099 4.643 4.740 0.004 0.000 0.190 221 N C 1.621 177.052 175.510 -0.130 0.000 1.017 221 N CA 1.334 54.289 53.050 -0.157 0.000 0.859 221 N CB -0.469 37.851 38.487 -0.278 0.000 1.002 221 N HN 0.653 nan 8.380 nan 0.000 0.428 222 H N -0.342 118.730 119.070 0.004 0.000 2.363 222 H HA 0.106 4.662 4.556 0.001 0.000 0.301 222 H C 1.972 177.300 175.328 0.000 0.000 1.074 222 H CA 0.932 56.981 56.048 0.002 0.000 1.354 222 H CB 0.061 29.824 29.762 0.001 0.000 1.397 222 H HN 0.132 nan 8.280 nan 0.000 0.516 223 I N 0.661 121.301 120.570 0.117 0.000 2.252 223 I HA -0.210 3.962 4.170 0.004 0.000 0.245 223 I C 2.099 178.238 176.117 0.037 0.000 1.102 223 I CA 1.364 62.701 61.300 0.062 0.000 1.385 223 I CB -0.118 37.910 38.000 0.047 0.000 1.064 223 I HN 0.283 nan 8.210 nan 0.000 0.414 224 E N 0.928 121.142 120.200 0.023 0.000 2.150 224 E HA -0.056 4.296 4.350 0.004 0.000 0.193 224 E C 1.263 177.868 176.600 0.008 0.000 0.985 224 E CA 0.668 57.073 56.400 0.008 0.000 0.814 224 E CB -0.030 29.666 29.700 -0.007 0.000 0.752 224 E HN 0.509 nan 8.360 nan 0.000 0.466 225 A N 0.125 122.953 122.820 0.014 0.000 2.292 225 A HA 0.348 4.671 4.320 0.004 0.000 0.265 225 A C 1.279 178.880 177.584 0.030 0.000 1.133 225 A CA 0.265 52.316 52.037 0.022 0.000 0.807 225 A CB 0.131 19.153 19.000 0.036 0.000 1.102 225 A HN 0.268 nan 8.150 nan 0.000 0.502 226 G N -0.330 108.485 108.800 0.026 0.000 3.234 226 G HA2 0.144 4.107 3.960 0.004 0.000 0.221 226 G HA3 0.144 4.107 3.960 0.004 0.000 0.221 226 G C 0.411 175.323 174.900 0.020 0.000 1.229 226 G CA -0.143 44.968 45.100 0.018 0.000 0.909 226 G HN 0.600 nan 8.290 nan 0.000 0.510 227 K N 0.485 120.907 120.400 0.036 0.000 2.326 227 K HA 0.340 4.662 4.320 0.004 0.000 0.275 227 K C 0.053 176.660 176.600 0.011 0.000 1.018 227 K CA -0.346 55.955 56.287 0.024 0.000 0.962 227 K CB 2.044 34.565 32.500 0.035 0.000 0.953 227 K HN 0.071 nan 8.250 nan 0.000 0.475 228 V N -0.894 119.014 119.914 -0.009 0.000 2.581 228 V HA 0.339 4.461 4.120 0.004 0.000 0.303 228 V C -0.051 176.023 176.094 -0.033 0.000 1.041 228 V CA -1.137 61.149 62.300 -0.025 0.000 0.907 228 V CB 1.688 33.490 31.823 -0.036 0.000 0.994 228 V HN 0.401 nan 8.190 nan 0.000 0.442 229 V N 4.881 124.770 119.914 -0.042 0.000 2.415 229 V HA 0.251 4.373 4.120 0.004 0.000 0.267 229 V C 1.479 177.533 176.094 -0.067 0.000 1.042 229 V CA 0.831 63.101 62.300 -0.049 0.000 1.000 229 V CB 0.338 32.135 31.823 -0.043 0.000 1.015 229 V HN 1.181 nan 8.190 nan 0.000 0.478 230 T N 1.111 115.632 114.554 -0.054 0.000 2.985 230 T HA 0.326 4.678 4.350 0.004 0.000 0.254 230 T C 0.395 175.067 174.700 -0.046 0.000 1.021 230 T CA -0.151 61.916 62.100 -0.055 0.000 0.957 230 T CB 0.302 69.145 68.868 -0.042 0.000 1.047 230 T HN 0.475 nan 8.240 nan 0.000 0.511 231 K N 0.696 121.073 120.400 -0.037 0.000 2.553 231 K HA 0.593 4.915 4.320 0.004 0.000 0.250 231 K C -2.335 174.253 176.600 -0.020 0.000 0.953 231 K CA -0.770 55.504 56.287 -0.022 0.000 0.800 231 K CB 2.410 34.903 32.500 -0.011 0.000 1.243 231 K HN 0.003 nan 8.250 nan 0.000 0.435 232 L N 2.661 123.874 121.223 -0.017 0.000 2.404 232 L HA 0.524 4.866 4.340 0.004 0.000 0.272 232 L C -0.832 176.012 176.870 -0.044 0.000 0.980 232 L CA -0.364 54.470 54.840 -0.011 0.000 0.836 232 L CB 1.593 43.663 42.059 0.018 0.000 1.238 232 L HN 0.773 nan 8.230 nan 0.000 0.408 233 A N 6.129 128.918 122.820 -0.050 0.000 2.520 233 A HA 0.552 4.874 4.320 0.004 0.000 0.245 233 A C -0.644 176.849 177.584 -0.152 0.000 1.072 233 A CA 0.224 52.194 52.037 -0.113 0.000 0.761 233 A CB -0.229 18.730 19.000 -0.069 0.000 1.004 233 A HN 0.709 nan 8.150 nan 0.000 0.499 234 L N 2.366 123.375 121.223 -0.356 0.000 2.370 234 L HA 0.499 4.841 4.340 0.004 0.000 0.266 234 L C -0.428 176.263 176.870 -0.299 0.000 1.002 234 L CA -0.769 53.857 54.840 -0.356 0.000 0.818 234 L CB 2.246 43.960 42.059 -0.575 0.000 1.325 234 L HN 0.799 nan 8.230 nan 0.000 0.418 235 D N 1.032 121.410 120.400 -0.038 0.000 2.502 235 D HA 0.179 4.821 4.640 0.004 0.000 0.249 235 D C -1.735 174.678 176.300 0.188 0.000 1.092 235 D CA -0.337 53.696 54.000 0.056 0.000 0.839 235 D CB 2.069 42.870 40.800 0.002 0.000 1.264 235 D HN 0.421 nan 8.370 nan 0.000 0.511 236 W N 5.286 126.630 121.300 0.073 0.000 2.376 236 W HA 0.220 4.882 4.660 0.003 0.000 0.312 236 W C 0.045 176.506 176.519 -0.098 0.000 1.060 236 W CA -0.409 56.892 57.345 -0.074 0.000 1.221 236 W CB 0.730 30.249 29.460 0.099 0.000 1.281 236 W HN 0.389 nan 8.180 nan 0.000 0.456 237 Q N 5.196 124.629 119.800 -0.612 0.000 2.453 237 Q HA -0.335 4.008 4.340 0.004 0.000 0.294 237 Q C 0.681 176.476 176.000 -0.342 0.000 1.295 237 Q CA 1.592 57.014 55.803 -0.633 0.000 0.853 237 Q CB -1.616 26.467 28.738 -1.091 0.000 1.193 237 Q HN 0.867 nan 8.270 nan 0.000 0.461 238 Q N -2.310 117.374 119.800 -0.193 0.000 2.284 238 Q HA -0.263 4.080 4.340 0.004 0.000 0.205 238 Q C 1.087 177.042 176.000 -0.074 0.000 0.682 238 Q CA 2.459 58.192 55.803 -0.116 0.000 1.401 238 Q CB -0.859 27.806 28.738 -0.121 0.000 1.643 238 Q HN 0.734 nan 8.270 nan 0.000 0.717 239 R N -1.167 119.296 120.500 -0.062 0.000 2.257 239 R HA 0.399 4.742 4.340 0.004 0.000 0.195 239 R C 0.208 176.569 176.300 0.103 0.000 0.921 239 R CA 0.707 56.821 56.100 0.023 0.000 1.069 239 R CB 0.983 31.291 30.300 0.014 0.000 1.115 239 R HN 0.178 nan 8.270 nan 0.000 0.571 240 I N 1.848 122.529 120.570 0.185 0.000 2.529 240 I HA 0.177 4.349 4.170 0.004 0.000 0.284 240 I C -0.824 175.441 176.117 0.246 0.000 1.088 240 I CA -0.564 60.802 61.300 0.110 0.000 1.062 240 I CB 2.239 40.268 38.000 0.049 0.000 1.218 240 I HN -0.094 nan 8.210 nan 0.000 0.442 241 Q N 5.946 125.819 119.800 0.122 0.000 2.227 241 Q HA 0.786 5.128 4.340 0.004 0.000 0.245 241 Q C -1.089 175.044 176.000 0.222 0.000 0.926 241 Q CA -0.554 55.310 55.803 0.102 0.000 0.895 241 Q CB 2.176 30.926 28.738 0.020 0.000 1.230 241 Q HN 0.568 nan 8.270 nan 0.000 0.450 242 F N -2.940 117.034 119.950 0.040 0.000 2.770 242 F HA 0.576 5.106 4.527 0.004 0.000 0.313 242 F C -1.570 174.258 175.800 0.046 0.000 1.154 242 F CA -1.311 56.708 58.000 0.033 0.000 0.923 242 F CB 0.184 39.198 39.000 0.024 0.000 1.301 242 F HN 0.240 nan 8.300 nan 0.000 0.449 246 D N 1.060 121.431 120.400 -0.049 0.000 2.357 246 D HA -0.184 4.458 4.640 0.004 0.000 0.216 246 D C 0.895 177.160 176.300 -0.057 0.000 0.973 246 D CA 1.938 55.898 54.000 -0.065 0.000 0.912 246 D CB -0.186 40.572 40.800 -0.071 0.000 0.900 246 D HN 0.796 nan 8.370 nan 0.000 0.501 247 D N -1.487 118.887 120.400 -0.044 0.000 2.328 247 D HA 0.172 4.814 4.640 0.004 0.000 0.226 247 D C 1.702 177.966 176.300 -0.061 0.000 1.066 247 D CA 0.522 54.495 54.000 -0.045 0.000 0.861 247 D CB -0.289 40.493 40.800 -0.030 0.000 0.912 247 D HN 0.355 nan 8.370 nan 0.000 0.521 248 G N -0.030 108.730 108.800 -0.067 0.000 2.175 248 G HA2 -0.268 3.694 3.960 0.004 0.000 0.244 248 G HA3 -0.268 3.694 3.960 0.004 0.000 0.244 248 G C 0.378 175.227 174.900 -0.084 0.000 0.982 248 G CA 0.377 45.426 45.100 -0.086 0.000 0.641 248 G HN 0.849 nan 8.290 nan 0.000 0.527 249 S N -0.475 115.193 115.700 -0.052 0.000 2.687 249 S HA 0.840 5.312 4.470 0.004 0.000 0.283 249 S C -0.496 174.111 174.600 0.013 0.000 1.170 249 S CA -0.726 57.455 58.200 -0.032 0.000 1.008 249 S CB 2.153 65.346 63.200 -0.013 0.000 1.026 249 S HN 0.699 nan 8.310 nan 0.000 0.541 250 L N 1.771 123.008 121.223 0.023 0.000 2.342 250 L HA 0.586 4.929 4.340 0.004 0.000 0.276 250 L C -0.191 176.745 176.870 0.110 0.000 0.997 250 L CA -0.266 54.621 54.840 0.079 0.000 0.838 250 L CB 1.477 43.479 42.059 -0.094 0.000 1.224 250 L HN 0.671 nan 8.230 nan 0.000 0.416 251 K N 1.838 122.329 120.400 0.151 0.000 2.098 251 K HA 0.611 4.934 4.320 0.004 0.000 0.258 251 K C -0.084 176.614 176.600 0.163 0.000 0.973 251 K CA -0.649 55.718 56.287 0.133 0.000 0.898 251 K CB 0.873 33.433 32.500 0.101 0.000 1.057 251 K HN 0.296 nan 8.250 nan 0.000 0.447 252 R N 1.057 121.639 120.500 0.137 0.000 3.251 252 R HA -0.214 4.128 4.340 0.004 0.000 0.249 252 R C -0.780 175.615 176.300 0.157 0.000 0.949 252 R CA -0.105 56.075 56.100 0.133 0.000 0.645 252 R CB -1.747 28.614 30.300 0.100 0.000 1.065 252 R HN 0.249 nan 8.270 nan 0.000 0.452 253 L N 1.166 122.497 121.223 0.179 0.000 2.578 253 L HA -0.012 4.330 4.340 0.004 0.000 0.279 253 L C 0.677 177.614 176.870 0.113 0.000 1.227 253 L CA 1.442 56.368 54.840 0.144 0.000 0.900 253 L CB 0.306 42.468 42.059 0.171 0.000 1.144 253 L HN 0.082 nan 8.230 nan 0.000 0.496 254 K N 3.657 124.059 120.400 0.004 0.000 2.545 254 K HA 0.447 4.769 4.320 0.004 0.000 0.252 254 K C -1.209 175.311 176.600 -0.134 0.000 0.948 254 K CA -0.287 56.007 56.287 0.011 0.000 0.827 254 K CB 1.125 33.642 32.500 0.029 0.000 1.128 254 K HN 0.130 nan 8.250 nan 0.000 0.429 255 F N 2.777 122.686 119.950 -0.068 0.000 2.411 255 F HA 0.174 4.704 4.527 0.005 0.000 0.350 255 F C 0.997 176.683 175.800 -0.190 0.000 1.114 255 F CA -0.793 57.105 58.000 -0.170 0.000 1.135 255 F CB 0.477 39.191 39.000 -0.477 0.000 1.120 255 F HN 0.528 nan 8.300 nan 0.000 0.495 256 C N 2.570 121.885 119.300 0.025 0.000 2.597 256 C HA -0.033 4.429 4.460 0.004 0.000 0.412 256 C C 1.728 176.681 174.990 -0.061 0.000 1.348 256 C CA -0.903 58.105 59.018 -0.017 0.000 1.769 256 C CB 0.126 27.859 27.740 -0.011 0.000 2.641 256 C HN 0.891 nan 8.230 nan 0.000 0.612 257 D N 1.582 121.946 120.400 -0.060 0.000 2.218 257 D HA -0.182 4.460 4.640 0.004 0.000 0.194 257 D C 1.853 178.115 176.300 -0.063 0.000 1.007 257 D CA 2.373 56.333 54.000 -0.067 0.000 0.879 257 D CB -0.191 40.584 40.800 -0.041 0.000 0.918 257 D HN 0.876 nan 8.370 nan 0.000 0.449 258 E N -0.891 119.282 120.200 -0.044 0.000 2.358 258 E HA 0.033 4.385 4.350 0.004 0.000 0.195 258 E C 2.008 178.596 176.600 -0.020 0.000 1.010 258 E CA 0.220 56.603 56.400 -0.028 0.000 0.856 258 E CB 0.140 29.827 29.700 -0.021 0.000 0.795 258 E HN 0.307 nan 8.360 nan 0.000 0.504 259 L N -0.449 120.748 121.223 -0.043 0.000 2.316 259 L HA 0.110 4.452 4.340 0.004 0.000 0.207 259 L C 2.175 178.987 176.870 -0.098 0.000 1.070 259 L CA 0.288 55.119 54.840 -0.014 0.000 0.820 259 L CB 0.001 42.065 42.059 0.009 0.000 0.992 259 L HN -0.038 nan 8.230 nan 0.000 0.466 260 R N 0.307 120.631 120.500 -0.293 0.000 2.073 260 R HA -0.145 4.197 4.340 0.004 0.000 0.234 260 R C 1.310 177.588 176.300 -0.037 0.000 1.134 260 R CA 1.581 57.489 56.100 -0.320 0.000 0.952 260 R CB -0.304 29.763 30.300 -0.388 0.000 0.850 260 R HN 0.318 nan 8.270 nan 0.000 0.433 261 D N 0.119 120.495 120.400 -0.039 0.000 2.348 261 D HA -0.093 4.549 4.640 0.004 0.000 0.211 261 D C 1.661 177.968 176.300 0.011 0.000 0.998 261 D CA 0.306 54.303 54.000 -0.005 0.000 0.873 261 D CB -0.021 40.770 40.800 -0.015 0.000 0.925 261 D HN 0.255 nan 8.370 nan 0.000 0.524 262 Q N 1.089 120.902 119.800 0.021 0.000 2.124 262 Q HA -0.202 4.140 4.340 0.004 0.000 0.215 262 Q C 0.616 176.626 176.000 0.016 0.000 1.015 262 Q CA 1.568 57.386 55.803 0.024 0.000 0.890 262 Q CB 0.061 28.825 28.738 0.044 0.000 0.966 262 Q HN 0.170 nan 8.270 nan 0.000 0.412 263 N N 0.352 119.065 118.700 0.022 0.000 2.376 263 N HA 0.002 4.745 4.740 0.004 0.000 0.249 263 N C 0.222 175.727 175.510 -0.008 0.000 1.140 263 N CA 0.081 53.130 53.050 -0.002 0.000 0.870 263 N CB 0.423 38.897 38.487 -0.021 0.000 1.124 263 N HN 0.379 nan 8.380 nan 0.000 0.505 264 E N 1.071 121.271 120.200 0.001 0.000 2.219 264 E HA -0.168 4.185 4.350 0.004 0.000 0.198 264 E C 0.094 176.691 176.600 -0.004 0.000 0.998 264 E CA 1.012 57.411 56.400 -0.001 0.000 0.818 264 E CB 0.257 29.958 29.700 0.002 0.000 0.741 264 E HN 0.262 nan 8.360 nan 0.000 0.477 265 D N 0.022 120.419 120.400 -0.005 0.000 2.336 265 D HA 0.015 4.657 4.640 0.004 0.000 0.229 265 D C -0.040 176.255 176.300 -0.008 0.000 1.061 265 D CA 0.273 54.270 54.000 -0.005 0.000 0.875 265 D CB 0.043 40.841 40.800 -0.004 0.000 0.904 265 D HN 0.147 nan 8.370 nan 0.000 0.525 266 I N 1.285 121.846 120.570 -0.015 0.000 2.474 266 I HA -0.035 4.137 4.170 0.004 0.000 0.287 266 I C 1.241 177.350 176.117 -0.014 0.000 1.048 266 I CA -0.181 61.108 61.300 -0.020 0.000 1.383 266 I CB 1.090 39.067 38.000 -0.039 0.000 1.412 266 I HN -0.286 nan 8.210 nan 0.000 0.531 267 D N 3.791 124.188 120.400 -0.005 0.000 2.286 267 D HA -0.279 4.363 4.640 0.004 0.000 0.195 267 D C 1.376 177.683 176.300 0.012 0.000 1.012 267 D CA 1.509 55.513 54.000 0.006 0.000 0.901 267 D CB -0.078 40.730 40.800 0.013 0.000 0.903 267 D HN 0.523 nan 8.370 nan 0.000 0.451 268 R N -1.269 119.235 120.500 0.007 0.000 3.862 268 R HA -0.202 4.140 4.340 0.004 0.000 0.398 268 R C 0.001 176.330 176.300 0.050 0.000 1.110 268 R CA 1.125 57.237 56.100 0.021 0.000 1.010 268 R CB -1.271 29.046 30.300 0.028 0.000 1.613 268 R HN 0.362 nan 8.270 nan 0.000 0.530 269 E N -0.594 119.633 120.200 0.045 0.000 2.756 269 E HA 0.017 4.369 4.350 0.004 0.000 0.192 269 E C -0.088 176.564 176.600 0.087 0.000 1.022 269 E CA -0.397 56.044 56.400 0.069 0.000 1.224 269 E CB -0.236 29.493 29.700 0.049 0.000 1.252 269 E HN 0.126 nan 8.360 nan 0.000 0.494 270 D N 1.183 121.616 120.400 0.055 0.000 2.357 270 D HA 0.000 4.643 4.640 0.004 0.000 0.265 270 D C 0.301 176.627 176.300 0.043 0.000 1.334 270 D CA -0.082 53.954 54.000 0.059 0.000 0.984 270 D CB -0.086 40.734 40.800 0.034 0.000 1.077 270 D HN -0.074 nan 8.370 nan 0.000 0.514 271 F N 3.459 123.354 119.950 -0.092 0.000 2.186 271 F HA -0.083 4.446 4.527 0.004 0.000 0.299 271 F C 2.214 177.927 175.800 -0.144 0.000 1.090 271 F CA 1.316 59.192 58.000 -0.206 0.000 1.307 271 F CB 0.022 38.679 39.000 -0.572 0.000 1.019 271 F HN 0.474 nan 8.300 nan 0.000 0.489 272 A N -0.806 122.076 122.820 0.102 0.000 2.076 272 A HA -0.198 4.124 4.320 0.004 0.000 0.220 272 A C 2.093 179.695 177.584 0.029 0.000 1.160 272 A CA 1.623 53.687 52.037 0.045 0.000 0.653 272 A CB -0.446 18.585 19.000 0.052 0.000 0.801 272 A HN 0.457 nan 8.150 nan 0.000 0.455 273 Q N -1.529 118.271 119.800 0.000 0.000 2.394 273 Q HA 0.062 4.404 4.340 0.004 0.000 0.218 273 Q C 2.152 178.117 176.000 -0.058 0.000 0.907 273 Q CA 0.575 56.376 55.803 -0.004 0.000 0.919 273 Q CB -0.060 28.682 28.738 0.006 0.000 1.051 273 Q HN 0.535 nan 8.270 nan 0.000 0.538 274 R N 0.277 120.697 120.500 -0.134 0.000 2.083 274 R HA -0.094 4.248 4.340 0.004 0.000 0.237 274 R C 1.893 178.029 176.300 -0.274 0.000 1.137 274 R CA 1.298 57.262 56.100 -0.227 0.000 0.951 274 R CB -0.970 29.120 30.300 -0.350 0.000 0.851 274 R HN 0.206 nan 8.270 nan 0.000 0.434 275 F N 0.546 120.217 119.950 -0.466 0.000 2.186 275 F HA -0.127 4.402 4.527 0.004 0.000 0.299 275 F C 1.830 177.454 175.800 -0.293 0.000 1.090 275 F CA 2.093 59.828 58.000 -0.441 0.000 1.307 275 F CB -0.301 38.438 39.000 -0.436 0.000 1.019 275 F HN 0.215 nan 8.300 nan 0.000 0.489 276 D N -0.198 120.215 120.400 0.022 0.000 2.183 276 D HA -0.112 4.530 4.640 0.004 0.000 0.203 276 D C 2.115 178.430 176.300 0.025 0.000 0.969 276 D CA 1.191 55.272 54.000 0.135 0.000 0.842 276 D CB -0.090 40.837 40.800 0.212 0.000 0.957 276 D HN 0.260 nan 8.370 nan 0.000 0.484 277 A N -0.017 122.760 122.820 -0.072 0.000 1.930 277 A HA -0.054 4.269 4.320 0.004 0.000 0.215 277 A C 1.876 179.346 177.584 -0.189 0.000 1.176 277 A CA 1.280 53.258 52.037 -0.097 0.000 0.632 277 A CB -0.289 18.663 19.000 -0.081 0.000 0.819 277 A HN 0.130 nan 8.150 nan 0.000 0.445 278 D N -1.178 119.040 120.400 -0.303 0.000 2.149 278 D HA -0.058 4.584 4.640 0.004 0.000 0.201 278 D C 1.535 177.413 176.300 -0.703 0.000 0.972 278 D CA 0.867 54.558 54.000 -0.515 0.000 0.835 278 D CB -0.302 40.122 40.800 -0.627 0.000 0.966 278 D HN 0.396 nan 8.370 nan 0.000 0.476 279 F N 1.279 120.768 119.950 -0.768 0.000 2.113 279 F HA -0.044 4.485 4.527 0.003 0.000 0.297 279 F C 2.066 177.550 175.800 -0.527 0.000 1.103 279 F CA 1.019 58.574 58.000 -0.741 0.000 1.248 279 F CB -0.422 38.206 39.000 -0.619 0.000 0.999 279 F HN -0.137 nan 8.300 nan 0.000 0.475 280 I N -0.195 120.094 120.570 -0.468 0.000 2.286 280 I HA -0.204 3.968 4.170 0.004 0.000 0.248 280 I C 1.309 177.183 176.117 -0.407 0.000 1.115 280 I CA 0.189 61.210 61.300 -0.464 0.000 1.392 280 I CB -0.536 37.343 38.000 -0.202 0.000 1.065 280 I HN 0.115 nan 8.210 nan 0.000 0.418 284 G N 1.345 109.979 108.800 -0.277 0.000 2.418 284 G HA2 -0.103 3.859 3.960 0.004 0.000 0.217 284 G HA3 -0.103 3.859 3.960 0.004 0.000 0.217 284 G C 1.298 176.214 174.900 0.027 0.000 1.158 284 G CA 1.433 46.489 45.100 -0.074 0.000 0.771 284 G HN 0.584 nan 8.290 nan 0.000 0.545 285 E N 0.279 120.509 120.200 0.049 0.000 2.031 285 E HA -0.031 4.322 4.350 0.004 0.000 0.193 285 E C 2.587 179.221 176.600 0.056 0.000 0.994 285 E CA 0.773 57.283 56.400 0.185 0.000 0.800 285 E CB -0.383 29.485 29.700 0.280 0.000 0.752 285 E HN 0.423 nan 8.360 nan 0.000 0.447 286 L N -0.296 120.955 121.223 0.046 0.000 2.093 286 L HA -0.122 4.220 4.340 0.004 0.000 0.208 286 L C 2.433 179.348 176.870 0.075 0.000 1.085 286 L CA 0.954 55.822 54.840 0.046 0.000 0.755 286 L CB -0.511 41.675 42.059 0.211 0.000 0.904 286 L HN 0.200 nan 8.230 nan 0.000 0.435 287 A N 0.019 122.964 122.820 0.208 0.000 1.933 287 A HA -0.160 4.162 4.320 0.004 0.000 0.218 287 A C 2.445 180.044 177.584 0.024 0.000 1.175 287 A CA 1.836 53.969 52.037 0.160 0.000 0.628 287 A CB -0.519 18.608 19.000 0.212 0.000 0.814 287 A HN 0.415 nan 8.150 nan 0.000 0.444 288 A N -0.952 121.869 122.820 0.002 0.000 2.021 288 A HA 0.224 4.546 4.320 0.004 0.000 0.216 288 A C 2.075 179.573 177.584 -0.143 0.000 1.163 288 A CA 0.961 53.024 52.037 0.044 0.000 0.676 288 A CB -0.461 18.666 19.000 0.212 0.000 0.818 288 A HN 0.515 nan 8.150 nan 0.000 0.453 289 L N -0.108 120.725 121.223 -0.651 0.000 2.042 289 L HA -0.174 4.168 4.340 0.004 0.000 0.210 289 L C 2.270 178.914 176.870 -0.377 0.000 1.076 289 L CA 1.682 55.870 54.840 -1.086 0.000 0.749 289 L CB -0.234 41.136 42.059 -1.149 0.000 0.893 289 L HN 0.438 nan 8.230 nan 0.000 0.432 290 I N -0.880 119.547 120.570 -0.238 0.000 2.252 290 I HA -0.259 3.913 4.170 0.004 0.000 0.245 290 I C 2.474 178.557 176.117 -0.056 0.000 1.102 290 I CA 0.787 62.003 61.300 -0.139 0.000 1.385 290 I CB -0.431 37.495 38.000 -0.123 0.000 1.064 290 I HN 0.352 nan 8.210 nan 0.000 0.414 291 Q N 0.415 120.200 119.800 -0.025 0.000 2.170 291 Q HA -0.200 4.143 4.340 0.004 0.000 0.203 291 Q C 1.839 177.884 176.000 0.076 0.000 0.976 291 Q CA 1.397 57.214 55.803 0.023 0.000 0.858 291 Q CB -0.640 28.118 28.738 0.033 0.000 0.907 291 Q HN 0.511 nan 8.270 nan 0.000 0.433 292 N N 0.801 119.571 118.700 0.118 0.000 2.251 292 N HA -0.099 4.643 4.740 0.004 0.000 0.181 292 N C 1.672 177.383 175.510 0.336 0.000 1.019 292 N CA 0.366 53.560 53.050 0.239 0.000 0.862 292 N CB -0.163 38.515 38.487 0.319 0.000 0.992 292 N HN 0.144 nan 8.380 nan 0.000 0.429 293 L N 1.011 122.408 121.223 0.289 0.000 2.012 293 L HA 0.030 4.372 4.340 0.004 0.000 0.210 293 L C 2.066 178.984 176.870 0.080 0.000 1.073 293 L CA 1.404 56.316 54.840 0.121 0.000 0.748 293 L CB -0.650 41.365 42.059 -0.073 0.000 0.891 293 L HN 0.215 nan 8.230 nan 0.000 0.431 294 I N -0.475 120.123 120.570 0.047 0.000 2.151 294 I HA -0.350 3.823 4.170 0.004 0.000 0.243 294 I C 2.567 178.729 176.117 0.076 0.000 1.080 294 I CA 1.950 63.270 61.300 0.033 0.000 1.339 294 I CB -0.425 37.580 38.000 0.009 0.000 1.039 294 I HN 0.445 nan 8.210 nan 0.000 0.409 295 E N 0.830 121.096 120.200 0.109 0.000 2.072 295 E HA -0.162 4.190 4.350 0.004 0.000 0.191 295 E C 2.301 179.009 176.600 0.179 0.000 0.985 295 E CA 1.129 57.605 56.400 0.127 0.000 0.801 295 E CB -0.214 29.562 29.700 0.127 0.000 0.750 295 E HN 0.511 nan 8.360 nan 0.000 0.452 296 G N 0.935 109.888 108.800 0.255 0.000 2.442 296 G HA2 -0.233 3.730 3.960 0.004 0.000 0.219 296 G HA3 -0.233 3.730 3.960 0.004 0.000 0.219 296 G C 1.379 176.554 174.900 0.459 0.000 1.141 296 G CA 0.621 45.944 45.100 0.371 0.000 0.763 296 G HN 0.209 nan 8.290 nan 0.000 0.554 297 L N 0.446 121.825 121.223 0.262 0.000 2.627 297 L HA 0.315 4.657 4.340 0.004 0.000 0.233 297 L C 1.930 178.838 176.870 0.062 0.000 1.144 297 L CA 0.494 55.394 54.840 0.099 0.000 0.892 297 L CB 0.100 42.144 42.059 -0.025 0.000 1.039 297 L HN 0.367 nan 8.230 nan 0.000 0.442 298 G N -0.879 107.984 108.800 0.105 0.000 2.159 298 G HA2 -0.007 3.956 3.960 0.004 0.000 0.227 298 G HA3 -0.007 3.956 3.960 0.004 0.000 0.227 298 G C 0.530 175.459 174.900 0.048 0.000 0.986 298 G CA -0.254 44.891 45.100 0.075 0.000 0.651 298 G HN 0.865 nan 8.290 nan 0.000 0.523 299 G N -1.055 107.771 108.800 0.043 0.000 2.650 299 G HA2 0.253 4.216 3.960 0.004 0.000 0.686 299 G HA3 0.253 4.216 3.960 0.004 0.000 0.686 299 G C -0.461 174.444 174.900 0.007 0.000 1.205 299 G CA 0.162 45.279 45.100 0.028 0.000 0.781 299 G HN 0.812 nan 8.290 nan 0.000 0.648 300 E N -0.114 120.087 120.200 0.001 0.000 2.392 300 E HA 0.483 4.835 4.350 0.004 0.000 0.259 300 E C 0.956 177.552 176.600 -0.006 0.000 1.108 300 E CA 0.188 56.583 56.400 -0.009 0.000 0.916 300 E CB 0.897 30.590 29.700 -0.011 0.000 0.989 300 E HN 1.092 nan 8.360 nan 0.000 0.432 301 A N 2.985 125.799 122.820 -0.011 0.000 2.409 301 A HA 0.135 4.457 4.320 0.004 0.000 0.267 301 A C -0.206 177.375 177.584 -0.005 0.000 1.127 301 A CA -0.186 51.847 52.037 -0.008 0.000 0.795 301 A CB 0.344 19.337 19.000 -0.011 0.000 1.061 301 A HN 0.543 nan 8.150 nan 0.000 0.502 302 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 302 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 302 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 302 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 302 Q HN 0.000 nan 8.270 nan 0.000 0.481