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 4gst_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.354 177.300 0.091 0.000 1.155 1 P CA 0.000 63.138 63.100 0.064 0.000 0.800 1 P CB 0.000 31.732 31.700 0.053 0.000 0.726 2 M N 0.074 119.749 119.600 0.125 0.000 2.243 2 M HA 0.282 4.766 4.480 0.007 0.000 0.341 2 M C -0.302 176.095 176.300 0.163 0.000 1.130 2 M CA 0.114 55.502 55.300 0.146 0.000 1.162 2 M CB 0.093 32.792 32.600 0.165 0.000 1.497 2 M HN 0.167 nan 8.290 nan 0.000 0.456 3 I N 3.258 123.921 120.570 0.157 0.000 2.436 3 I HA 0.349 4.523 4.170 0.007 0.000 0.289 3 I C -0.982 175.208 176.117 0.122 0.000 1.010 3 I CA -0.416 60.979 61.300 0.160 0.000 1.098 3 I CB 1.640 39.756 38.000 0.194 0.000 1.266 3 I HN 0.417 nan 8.210 nan 0.000 0.434 4 L N 6.219 127.478 121.223 0.062 0.000 2.305 4 L HA 0.929 5.273 4.340 0.007 0.000 0.284 4 L C 0.009 176.722 176.870 -0.261 0.000 1.013 4 L CA 0.144 54.927 54.840 -0.094 0.000 0.819 4 L CB 1.245 43.292 42.059 -0.019 0.000 1.227 4 L HN 0.650 nan 8.230 nan 0.000 0.417 5 G N 3.340 111.694 108.800 -0.742 0.000 2.416 5 G HA2 0.595 4.559 3.960 0.007 0.000 0.329 5 G HA3 0.595 4.559 3.960 0.007 0.000 0.329 5 G C -2.012 172.667 174.900 -0.367 0.000 1.173 5 G CA -0.271 44.402 45.100 -0.712 0.000 0.929 5 G HN 0.669 nan 8.290 nan 0.000 0.475 6 Y N -0.173 119.953 120.300 -0.289 0.000 2.810 6 Y HA 0.371 4.925 4.550 0.007 0.000 0.355 6 Y C -1.202 174.584 175.900 -0.189 0.000 1.211 6 Y CA -1.907 55.992 58.100 -0.335 0.000 1.112 6 Y CB 0.483 38.826 38.460 -0.195 0.000 1.383 6 Y HN 0.705 nan 8.280 nan 0.000 0.458 7 W N 3.099 123.868 121.300 -0.886 0.000 2.160 7 W HA 0.156 4.820 4.660 0.006 0.000 0.352 7 W C 0.943 177.342 176.519 -0.201 0.000 1.288 7 W CA 0.517 57.545 57.345 -0.528 0.000 1.279 7 W CB 0.371 29.449 29.460 -0.637 0.000 1.181 7 W HN 0.615 nan 8.180 nan 0.000 0.593 8 N N 0.548 119.374 118.700 0.210 0.000 3.091 8 N HA 0.253 4.997 4.740 0.007 0.000 0.301 8 N C -0.949 174.626 175.510 0.108 0.000 1.325 8 N CA -0.455 52.675 53.050 0.133 0.000 1.143 8 N CB -0.169 38.383 38.487 0.107 0.000 1.450 8 N HN 0.227 nan 8.380 nan 0.000 0.542 9 V N -3.964 116.041 119.914 0.152 0.000 3.159 9 V HA 0.411 4.535 4.120 0.007 0.000 0.308 9 V C 1.110 177.323 176.094 0.198 0.000 1.190 9 V CA -1.229 61.137 62.300 0.110 0.000 1.037 9 V CB 1.953 33.820 31.823 0.074 0.000 1.060 9 V HN 0.163 nan 8.190 nan 0.000 0.437 10 R N 0.832 121.355 120.500 0.038 0.000 2.061 10 R HA 0.163 4.507 4.340 0.007 0.000 0.230 10 R C 1.589 177.954 176.300 0.109 0.000 1.140 10 R CA 2.135 58.230 56.100 -0.008 0.000 0.940 10 R CB -0.928 29.228 30.300 -0.240 0.000 0.839 10 R HN 1.671 nan 8.270 nan 0.000 0.429 11 G N 0.697 109.541 108.800 0.074 0.000 2.698 11 G HA2 -0.374 3.589 3.960 0.007 0.000 0.337 11 G HA3 -0.374 3.589 3.960 0.007 0.000 0.337 11 G C 0.464 175.423 174.900 0.099 0.000 1.286 11 G CA 1.042 46.260 45.100 0.196 0.000 1.000 11 G HN 0.471 nan 8.290 nan 0.000 0.547 12 L N -1.955 119.300 121.223 0.053 0.000 2.769 12 L HA 0.586 4.930 4.340 0.007 0.000 0.240 12 L C 1.804 178.576 176.870 -0.164 0.000 1.163 12 L CA 1.370 56.194 54.840 -0.027 0.000 0.962 12 L CB -0.037 42.045 42.059 0.039 0.000 1.258 12 L HN 0.316 nan 8.230 nan 0.000 0.513 13 T N -2.123 112.239 114.554 -0.320 0.000 3.086 13 T HA 0.044 4.398 4.350 0.007 0.000 0.250 13 T C 1.421 176.103 174.700 -0.029 0.000 1.074 13 T CA 0.542 62.447 62.100 -0.325 0.000 0.988 13 T CB -0.312 68.121 68.868 -0.725 0.000 0.988 13 T HN 0.410 nan 8.240 nan 0.000 0.530 14 H N 2.629 121.679 119.070 -0.033 0.000 2.319 14 H HA -0.054 4.506 4.556 0.006 0.000 0.297 14 H C -0.850 174.567 175.328 0.149 0.000 1.097 14 H CA 1.717 57.819 56.048 0.090 0.000 1.285 14 H CB -0.953 28.876 29.762 0.110 0.000 1.368 14 H HN 0.236 nan 8.280 nan 0.000 0.495 15 P HA -0.167 nan 4.420 nan 0.000 0.216 15 P C 1.499 178.845 177.300 0.076 0.000 1.153 15 P CA 1.715 64.927 63.100 0.188 0.000 0.858 15 P CB -0.071 31.737 31.700 0.179 0.000 0.789 16 I N -1.058 119.502 120.570 -0.016 0.000 2.163 16 I HA -0.223 3.951 4.170 0.007 0.000 0.240 16 I C 2.625 178.633 176.117 -0.182 0.000 1.081 16 I CA 1.421 62.653 61.300 -0.114 0.000 1.353 16 I CB -0.524 37.394 38.000 -0.136 0.000 1.054 16 I HN -0.173 nan 8.210 nan 0.000 0.407 17 R N 0.719 121.139 120.500 -0.134 0.000 2.103 17 R HA -0.187 4.157 4.340 0.007 0.000 0.242 17 R C 2.323 178.452 176.300 -0.284 0.000 1.142 17 R CA 1.491 57.483 56.100 -0.179 0.000 0.960 17 R CB -0.525 29.814 30.300 0.066 0.000 0.858 17 R HN 0.357 nan 8.270 nan 0.000 0.439 18 L N 0.312 121.466 121.223 -0.114 0.000 2.093 18 L HA -0.164 4.180 4.340 0.007 0.000 0.208 18 L C 2.498 179.429 176.870 0.101 0.000 1.085 18 L CA 0.966 55.828 54.840 0.037 0.000 0.755 18 L CB -0.367 41.885 42.059 0.322 0.000 0.904 18 L HN 0.251 nan 8.230 nan 0.000 0.435 19 L N -0.377 120.789 121.223 -0.095 0.000 2.109 19 L HA -0.166 4.178 4.340 0.007 0.000 0.207 19 L C 2.510 179.211 176.870 -0.282 0.000 1.086 19 L CA 1.078 55.680 54.840 -0.397 0.000 0.760 19 L CB -0.024 41.690 42.059 -0.575 0.000 0.910 19 L HN 0.270 nan 8.230 nan 0.000 0.437 20 L N -0.393 120.619 121.223 -0.351 0.000 2.012 20 L HA -0.254 4.090 4.340 0.007 0.000 0.210 20 L C 2.737 179.436 176.870 -0.285 0.000 1.073 20 L CA 1.329 55.898 54.840 -0.452 0.000 0.748 20 L CB -0.568 40.915 42.059 -0.959 0.000 0.891 20 L HN 0.303 nan 8.230 nan 0.000 0.431 21 E N -0.577 119.461 120.200 -0.271 0.000 2.051 21 E HA -0.267 4.087 4.350 0.007 0.000 0.192 21 E C 2.024 178.576 176.600 -0.080 0.000 0.991 21 E CA 1.464 57.762 56.400 -0.171 0.000 0.799 21 E CB -0.481 28.966 29.700 -0.422 0.000 0.748 21 E HN 0.475 nan 8.360 nan 0.000 0.449 22 Y N 2.108 122.325 120.300 -0.137 0.000 2.207 22 Y HA -0.208 4.345 4.550 0.006 0.000 0.287 22 Y C 2.332 178.134 175.900 -0.163 0.000 1.156 22 Y CA 2.241 60.289 58.100 -0.087 0.000 1.182 22 Y CB -0.257 38.268 38.460 0.109 0.000 0.979 22 Y HN 0.073 nan 8.280 nan 0.000 0.521 23 T N -3.477 110.910 114.554 -0.279 0.000 3.129 23 T HA 0.069 4.423 4.350 0.007 0.000 0.251 23 T C 0.239 174.716 174.700 -0.372 0.000 1.117 23 T CA 0.478 62.277 62.100 -0.501 0.000 1.034 23 T CB -0.291 68.004 68.868 -0.955 0.000 0.968 23 T HN 0.366 nan 8.240 nan 0.000 0.526 24 D N 1.163 121.430 120.400 -0.222 0.000 2.723 24 D HA -0.119 4.524 4.640 0.007 0.000 0.236 24 D C -0.625 175.642 176.300 -0.055 0.000 1.138 24 D CA 0.579 54.511 54.000 -0.113 0.000 0.676 24 D CB -1.676 39.049 40.800 -0.124 0.000 1.069 24 D HN 0.494 nan 8.370 nan 0.000 0.430 25 S N -0.057 115.626 115.700 -0.029 0.000 2.584 25 S HA 0.374 4.848 4.470 0.007 0.000 0.273 25 S C 0.519 175.223 174.600 0.173 0.000 1.311 25 S CA -0.553 57.682 58.200 0.060 0.000 1.034 25 S CB 1.497 64.718 63.200 0.036 0.000 0.939 25 S HN 0.150 nan 8.310 nan 0.000 0.513 26 S N 2.878 118.659 115.700 0.135 0.000 2.439 26 S HA 0.525 4.999 4.470 0.007 0.000 0.282 26 S C -0.613 174.098 174.600 0.186 0.000 1.170 26 S CA -0.603 57.660 58.200 0.105 0.000 1.054 26 S CB -0.303 62.930 63.200 0.056 0.000 0.956 26 S HN 0.666 nan 8.310 nan 0.000 0.490 27 Y N 0.163 120.466 120.300 0.004 0.000 2.638 27 Y HA 0.733 5.287 4.550 0.007 0.000 0.335 27 Y C -1.083 174.824 175.900 0.011 0.000 1.155 27 Y CA -1.386 56.721 58.100 0.010 0.000 1.046 27 Y CB 0.903 39.363 38.460 -0.000 0.000 1.303 27 Y HN 0.584 nan 8.280 nan 0.000 0.460 28 E N 0.936 121.140 120.200 0.007 0.000 2.336 28 E HA 0.656 5.009 4.350 0.007 0.000 0.267 28 E C -1.634 175.025 176.600 0.098 0.000 0.906 28 E CA -1.269 55.098 56.400 -0.056 0.000 0.781 28 E CB 3.143 32.831 29.700 -0.020 0.000 1.261 28 E HN 0.685 nan 8.360 nan 0.000 0.436 29 E N 0.598 120.826 120.200 0.047 0.000 2.288 29 E HA 0.362 4.716 4.350 0.007 0.000 0.268 29 E C -1.200 175.378 176.600 -0.036 0.000 0.885 29 E CA -0.959 55.471 56.400 0.049 0.000 0.767 29 E CB 2.686 32.443 29.700 0.096 0.000 1.220 29 E HN 0.200 nan 8.360 nan 0.000 0.427 30 K N 2.185 122.520 120.400 -0.108 0.000 2.483 30 K HA 0.333 4.656 4.320 0.007 0.000 0.256 30 K C -0.835 175.558 176.600 -0.344 0.000 0.961 30 K CA -0.487 55.634 56.287 -0.278 0.000 0.873 30 K CB 0.959 33.241 32.500 -0.364 0.000 1.107 30 K HN 0.316 nan 8.250 nan 0.000 0.432 31 R N 3.805 124.149 120.500 -0.260 0.000 2.280 31 R HA 0.180 4.524 4.340 0.007 0.000 0.326 31 R C -0.904 175.315 176.300 -0.135 0.000 1.080 31 R CA -0.617 55.408 56.100 -0.125 0.000 1.002 31 R CB 0.391 30.687 30.300 -0.007 0.000 1.136 31 R HN 0.439 nan 8.270 nan 0.000 0.509 32 Y N 1.014 121.284 120.300 -0.050 0.000 2.425 32 Y HA 0.202 4.756 4.550 0.006 0.000 0.331 32 Y C 0.954 177.011 175.900 0.261 0.000 1.157 32 Y CA -0.256 57.859 58.100 0.025 0.000 1.372 32 Y CB 0.780 39.103 38.460 -0.229 0.000 1.253 32 Y HN 0.499 nan 8.280 nan 0.000 0.536 33 A N 5.113 128.177 122.820 0.406 0.000 2.312 33 A HA 0.679 5.002 4.320 0.007 0.000 0.328 33 A C -0.539 177.271 177.584 0.378 0.000 1.158 33 A CA -0.867 51.375 52.037 0.342 0.000 0.821 33 A CB 0.876 19.988 19.000 0.186 0.000 1.170 33 A HN 0.857 nan 8.150 nan 0.000 0.490 34 M N 2.363 122.075 119.600 0.187 0.000 2.436 34 M HA 0.563 5.047 4.480 0.007 0.000 0.331 34 M C 0.453 176.789 176.300 0.060 0.000 1.135 34 M CA -0.348 54.984 55.300 0.054 0.000 0.987 34 M CB 1.479 33.916 32.600 -0.272 0.000 1.687 34 M HN 0.823 nan 8.290 nan 0.000 0.445 35 G N 2.448 111.288 108.800 0.066 0.000 2.572 35 G HA2 0.251 4.215 3.960 0.007 0.000 0.261 35 G HA3 0.251 4.215 3.960 0.007 0.000 0.261 35 G C -0.567 174.307 174.900 -0.044 0.000 1.197 35 G CA -0.623 44.486 45.100 0.015 0.000 0.870 35 G HN 0.807 nan 8.290 nan 0.000 0.548 36 D N -0.062 120.258 120.400 -0.135 0.000 2.414 36 D HA 0.387 5.030 4.640 0.007 0.000 0.251 36 D C 0.868 176.739 176.300 -0.715 0.000 1.252 36 D CA 0.007 53.835 54.000 -0.286 0.000 0.999 36 D CB 0.788 41.472 40.800 -0.194 0.000 1.093 36 D HN 0.525 nan 8.370 nan 0.000 0.515 37 A N 0.640 122.842 122.820 -1.030 0.000 2.507 37 A HA 0.207 4.531 4.320 0.007 0.000 0.235 37 A C -1.602 175.683 177.584 -0.498 0.000 1.070 37 A CA -0.502 50.822 52.037 -1.188 0.000 0.768 37 A CB -0.166 18.503 19.000 -0.552 0.000 1.011 37 A HN 0.395 nan 8.150 nan 0.000 0.502 38 P HA 0.116 nan 4.420 nan 0.000 0.267 38 P C -0.023 177.222 177.300 -0.093 0.000 1.289 38 P CA 0.480 63.447 63.100 -0.221 0.000 0.866 38 P CB 0.421 32.087 31.700 -0.056 0.000 1.309 39 D N -1.675 118.635 120.400 -0.150 0.000 2.388 39 D HA -0.087 4.556 4.640 0.007 0.000 0.208 39 D C 0.103 176.502 176.300 0.166 0.000 1.035 39 D CA -0.257 53.770 54.000 0.044 0.000 0.875 39 D CB -1.061 39.747 40.800 0.014 0.000 0.984 39 D HN 0.061 nan 8.370 nan 0.000 0.508 40 Y N 1.517 121.811 120.300 -0.010 0.000 2.982 40 Y HA -0.234 4.320 4.550 0.007 0.000 0.192 40 Y C -0.020 175.875 175.900 -0.008 0.000 1.397 40 Y CA 0.052 58.135 58.100 -0.028 0.000 0.844 40 Y CB -2.392 36.037 38.460 -0.052 0.000 1.290 40 Y HN 0.032 nan 8.280 nan 0.000 0.408 41 D N 1.190 121.657 120.400 0.111 0.000 2.586 41 D HA 0.030 4.674 4.640 0.007 0.000 0.234 41 D C 0.798 177.199 176.300 0.167 0.000 1.132 41 D CA 0.565 54.636 54.000 0.118 0.000 0.860 41 D CB 0.645 41.499 40.800 0.091 0.000 1.159 41 D HN 0.443 nan 8.370 nan 0.000 0.490 42 R N 1.810 122.433 120.500 0.205 0.000 2.546 42 R HA 0.082 4.426 4.340 0.007 0.000 0.320 42 R C 1.879 178.372 176.300 0.321 0.000 1.021 42 R CA 0.220 56.528 56.100 0.346 0.000 1.088 42 R CB 0.292 30.835 30.300 0.406 0.000 1.278 42 R HN 0.483 nan 8.270 nan 0.000 0.557 43 S N 0.640 116.468 115.700 0.213 0.000 2.383 43 S HA -0.305 4.169 4.470 0.007 0.000 0.229 43 S C 1.982 176.687 174.600 0.176 0.000 1.030 43 S CA 1.204 59.495 58.200 0.152 0.000 1.002 43 S CB -0.081 63.184 63.200 0.109 0.000 0.829 43 S HN 0.431 nan 8.310 nan 0.000 0.467 44 Q N -0.096 119.859 119.800 0.259 0.000 2.173 44 Q HA -0.197 4.147 4.340 0.007 0.000 0.208 44 Q C 1.938 178.165 176.000 0.379 0.000 0.989 44 Q CA 1.878 57.872 55.803 0.318 0.000 0.872 44 Q CB -0.307 28.656 28.738 0.375 0.000 0.909 44 Q HN 0.923 nan 8.270 nan 0.000 0.420 45 W N 0.066 121.388 121.300 0.038 0.000 2.526 45 W HA -0.033 4.631 4.660 0.006 0.000 0.294 45 W C 1.370 177.779 176.519 -0.184 0.000 1.181 45 W CA 0.159 57.291 57.345 -0.355 0.000 1.373 45 W CB -0.063 28.993 29.460 -0.673 0.000 1.112 45 W HN 0.112 nan 8.180 nan 0.000 0.545 46 L N 1.724 122.790 121.223 -0.263 0.000 2.187 46 L HA -0.277 4.067 4.340 0.007 0.000 0.213 46 L C 2.011 178.727 176.870 -0.257 0.000 1.100 46 L CA 1.247 55.866 54.840 -0.369 0.000 0.765 46 L CB -1.057 40.945 42.059 -0.094 0.000 0.904 46 L HN 0.041 nan 8.230 nan 0.000 0.437 47 N N 0.614 119.243 118.700 -0.119 0.000 2.289 47 N HA -0.178 4.566 4.740 0.007 0.000 0.184 47 N C 1.327 176.781 175.510 -0.094 0.000 1.016 47 N CA 1.346 54.364 53.050 -0.054 0.000 0.872 47 N CB 0.015 38.518 38.487 0.027 0.000 0.973 47 N HN 0.632 nan 8.380 nan 0.000 0.433 48 E N -0.819 119.267 120.200 -0.190 0.000 2.676 48 E HA 0.101 4.455 4.350 0.007 0.000 0.222 48 E C 1.207 177.540 176.600 -0.446 0.000 0.968 48 E CA -0.209 56.078 56.400 -0.188 0.000 1.090 48 E CB 0.171 29.863 29.700 -0.013 0.000 1.066 48 E HN 0.060 nan 8.360 nan 0.000 0.496 49 K N 1.040 120.896 120.400 -0.907 0.000 2.074 49 K HA -0.137 4.187 4.320 0.007 0.000 0.209 49 K C 0.610 176.588 176.600 -1.038 0.000 1.048 49 K CA 1.638 57.000 56.287 -1.542 0.000 0.926 49 K CB -0.130 31.173 32.500 -1.995 0.000 0.713 49 K HN 0.128 nan 8.250 nan 0.000 0.444 50 F N 0.480 120.215 119.950 -0.359 0.000 2.693 50 F HA 0.179 4.710 4.527 0.006 0.000 0.303 50 F C 1.120 176.822 175.800 -0.164 0.000 1.097 50 F CA 0.217 58.087 58.000 -0.217 0.000 1.330 50 F CB 0.521 39.415 39.000 -0.177 0.000 1.067 50 F HN -0.097 nan 8.300 nan 0.000 0.565 51 K N -0.082 120.271 120.400 -0.077 0.000 2.358 51 K HA 0.278 4.602 4.320 0.007 0.000 0.200 51 K C 1.002 177.558 176.600 -0.074 0.000 1.030 51 K CA 0.174 56.430 56.287 -0.053 0.000 1.097 51 K CB 0.377 32.852 32.500 -0.041 0.000 0.862 51 K HN 0.312 nan 8.250 nan 0.000 0.534 52 L N 0.117 121.264 121.223 -0.126 0.000 2.607 52 L HA 0.208 4.551 4.340 0.007 0.000 0.228 52 L C 0.942 177.741 176.870 -0.118 0.000 1.123 52 L CA 0.076 54.830 54.840 -0.143 0.000 0.890 52 L CB 0.240 42.132 42.059 -0.279 0.000 1.103 52 L HN 0.326 nan 8.230 nan 0.000 0.468 53 G N 0.795 109.544 108.800 -0.085 0.000 2.176 53 G HA2 -0.273 3.690 3.960 0.007 0.000 0.252 53 G HA3 -0.273 3.690 3.960 0.007 0.000 0.252 53 G C 0.148 175.004 174.900 -0.073 0.000 1.024 53 G CA -0.120 44.941 45.100 -0.065 0.000 0.755 53 G HN 0.233 nan 8.290 nan 0.000 0.507 54 L N 0.192 121.362 121.223 -0.088 0.000 2.371 54 L HA 0.287 4.631 4.340 0.007 0.000 0.272 54 L C 1.411 178.245 176.870 -0.061 0.000 1.124 54 L CA -0.743 54.058 54.840 -0.065 0.000 0.816 54 L CB 0.600 42.615 42.059 -0.073 0.000 1.129 54 L HN 0.063 nan 8.230 nan 0.000 0.448 55 D N 2.138 122.504 120.400 -0.057 0.000 2.097 55 D HA -0.107 4.536 4.640 0.007 0.000 0.197 55 D C -0.052 176.024 176.300 -0.373 0.000 0.984 55 D CA 1.946 55.820 54.000 -0.209 0.000 0.826 55 D CB 0.153 40.869 40.800 -0.139 0.000 0.973 55 D HN 0.228 nan 8.370 nan 0.000 0.460 56 F N 0.754 120.723 119.950 0.032 0.000 2.676 56 F HA 0.314 4.845 4.527 0.006 0.000 0.371 56 F C -2.309 173.521 175.800 0.051 0.000 1.141 56 F CA -2.191 55.841 58.000 0.053 0.000 1.133 56 F CB 1.795 40.823 39.000 0.047 0.000 1.376 56 F HN -0.319 nan 8.300 nan 0.000 0.491 57 P HA 0.166 nan 4.420 nan 0.000 0.268 57 P C -0.387 177.037 177.300 0.207 0.000 1.204 57 P CA 0.238 63.385 63.100 0.078 0.000 0.768 57 P CB 0.686 32.239 31.700 -0.246 0.000 0.842 58 N N 1.743 120.623 118.700 0.300 0.000 3.355 58 N HA 0.340 5.084 4.740 0.007 0.000 0.238 58 N C -2.013 173.510 175.510 0.021 0.000 1.466 58 N CA -0.478 52.712 53.050 0.234 0.000 0.882 58 N CB 0.812 39.396 38.487 0.162 0.000 1.406 58 N HN 0.112 nan 8.380 nan 0.000 0.500 59 L N 2.021 123.132 121.223 -0.186 0.000 2.341 59 L HA 0.600 4.943 4.340 0.007 0.000 0.278 59 L C -1.972 174.941 176.870 0.071 0.000 1.005 59 L CA -1.526 53.153 54.840 -0.269 0.000 0.818 59 L CB 2.207 43.789 42.059 -0.795 0.000 1.259 59 L HN 0.439 nan 8.230 nan 0.000 0.418 60 P HA 0.251 nan 4.420 nan 0.000 0.276 60 P C -1.743 175.540 177.300 -0.028 0.000 1.252 60 P CA -0.226 62.835 63.100 -0.065 0.000 0.802 60 P CB 0.933 32.505 31.700 -0.213 0.000 1.035 61 Y N -0.640 119.635 120.300 -0.042 0.000 2.545 61 Y HA 0.750 5.303 4.550 0.006 0.000 0.348 61 Y C -1.721 174.178 175.900 -0.001 0.000 1.002 61 Y CA -1.830 56.260 58.100 -0.016 0.000 1.039 61 Y CB 1.106 39.575 38.460 0.014 0.000 1.271 61 Y HN 0.204 nan 8.280 nan 0.000 0.467 62 L N 4.304 125.656 121.223 0.214 0.000 2.376 62 L HA 0.640 4.984 4.340 0.007 0.000 0.275 62 L C -1.735 175.239 176.870 0.173 0.000 0.987 62 L CA -0.832 54.088 54.840 0.134 0.000 0.828 62 L CB 1.344 43.424 42.059 0.034 0.000 1.249 62 L HN 0.636 nan 8.230 nan 0.000 0.409 63 I N 3.771 124.464 120.570 0.205 0.000 2.339 63 I HA 0.376 4.550 4.170 0.007 0.000 0.290 63 I C -0.518 175.656 176.117 0.094 0.000 0.994 63 I CA -0.394 60.980 61.300 0.123 0.000 1.191 63 I CB 1.292 39.369 38.000 0.129 0.000 1.343 63 I HN 0.559 nan 8.210 nan 0.000 0.458 64 D N 5.062 125.495 120.400 0.054 0.000 2.441 64 D HA 0.512 5.156 4.640 0.007 0.000 0.287 64 D C 0.712 177.053 176.300 0.069 0.000 1.198 64 D CA 0.499 54.553 54.000 0.090 0.000 0.894 64 D CB 0.695 41.597 40.800 0.171 0.000 1.070 64 D HN 0.875 nan 8.370 nan 0.000 0.499 65 G N 2.175 111.011 108.800 0.060 0.000 2.559 65 G HA2 -0.355 3.609 3.960 0.007 0.000 0.282 65 G HA3 -0.355 3.609 3.960 0.007 0.000 0.282 65 G C 1.211 176.127 174.900 0.027 0.000 1.177 65 G CA 0.605 45.732 45.100 0.044 0.000 0.960 65 G HN 0.890 nan 8.290 nan 0.000 0.540 66 S N 0.426 116.138 115.700 0.020 0.000 2.470 66 S HA 0.235 4.709 4.470 0.007 0.000 0.225 66 S C 1.194 175.786 174.600 -0.013 0.000 1.006 66 S CA 1.056 59.259 58.200 0.005 0.000 0.934 66 S CB 0.143 63.346 63.200 0.006 0.000 0.778 66 S HN 0.701 nan 8.310 nan 0.000 0.517 67 R N 1.862 122.349 120.500 -0.022 0.000 2.316 67 R HA 0.404 4.748 4.340 0.007 0.000 0.314 67 R C -0.853 175.387 176.300 -0.100 0.000 1.069 67 R CA 0.203 56.251 56.100 -0.086 0.000 0.959 67 R CB 0.506 30.718 30.300 -0.148 0.000 0.987 67 R HN 0.282 nan 8.270 nan 0.000 0.446 68 K N 3.858 124.202 120.400 -0.094 0.000 2.413 68 K HA 0.457 4.781 4.320 0.007 0.000 0.257 68 K C -0.680 175.877 176.600 -0.073 0.000 0.946 68 K CA -0.313 55.939 56.287 -0.059 0.000 0.823 68 K CB 1.833 34.307 32.500 -0.043 0.000 1.109 68 K HN 0.368 nan 8.250 nan 0.000 0.427 69 I N 2.064 122.598 120.570 -0.059 0.000 2.569 69 I HA 0.402 4.575 4.170 0.007 0.000 0.296 69 I C 0.134 176.277 176.117 0.043 0.000 1.028 69 I CA -0.805 60.463 61.300 -0.053 0.000 1.082 69 I CB 2.241 40.134 38.000 -0.178 0.000 1.264 69 I HN 0.688 nan 8.210 nan 0.000 0.429 70 T N 1.149 115.740 114.554 0.062 0.000 2.888 70 T HA 0.562 4.915 4.350 0.007 0.000 0.288 70 T C -0.918 173.807 174.700 0.042 0.000 1.063 70 T CA -0.692 61.464 62.100 0.093 0.000 1.010 70 T CB 1.994 70.949 68.868 0.145 0.000 1.214 70 T HN 0.527 nan 8.240 nan 0.000 0.533 71 Q N 0.437 120.256 119.800 0.032 0.000 2.698 71 Q HA -0.134 4.210 4.340 0.007 0.000 0.196 71 Q C 1.207 177.200 176.000 -0.011 0.000 1.408 71 Q CA 0.700 56.504 55.803 0.001 0.000 0.519 71 Q CB -1.525 27.201 28.738 -0.020 0.000 0.672 71 Q HN 1.261 nan 8.270 nan 0.000 0.319 72 S N 1.431 117.120 115.700 -0.019 0.000 2.380 72 S HA -0.233 4.241 4.470 0.007 0.000 0.229 72 S C 1.200 175.790 174.600 -0.016 0.000 1.043 72 S CA 1.655 59.833 58.200 -0.037 0.000 1.038 72 S CB 0.028 63.194 63.200 -0.056 0.000 0.872 72 S HN 0.625 nan 8.310 nan 0.000 0.456 73 N N 2.450 121.152 118.700 0.003 0.000 2.188 73 N HA 0.118 4.862 4.740 0.007 0.000 0.184 73 N C 1.943 177.443 175.510 -0.017 0.000 1.018 73 N CA 1.386 54.449 53.050 0.021 0.000 0.858 73 N CB -0.851 37.660 38.487 0.041 0.000 0.989 73 N HN 0.656 nan 8.380 nan 0.000 0.426 74 A N 0.991 123.799 122.820 -0.020 0.000 1.968 74 A HA 0.033 4.357 4.320 0.007 0.000 0.217 74 A C 2.291 179.862 177.584 -0.021 0.000 1.169 74 A CA 0.502 52.523 52.037 -0.027 0.000 0.638 74 A CB -0.477 18.509 19.000 -0.022 0.000 0.812 74 A HN 0.165 nan 8.150 nan 0.000 0.446 75 I N -0.361 120.196 120.570 -0.021 0.000 2.208 75 I HA -0.320 3.854 4.170 0.007 0.000 0.245 75 I C 2.649 178.759 176.117 -0.012 0.000 1.097 75 I CA 1.290 62.588 61.300 -0.003 0.000 1.363 75 I CB -0.337 37.646 38.000 -0.029 0.000 1.051 75 I HN 0.296 nan 8.210 nan 0.000 0.413 76 M N 0.174 119.735 119.600 -0.066 0.000 2.065 76 M HA -0.212 4.271 4.480 0.007 0.000 0.259 76 M C 2.443 178.547 176.300 -0.327 0.000 1.069 76 M CA 1.903 57.119 55.300 -0.140 0.000 1.110 76 M CB -1.298 31.288 32.600 -0.024 0.000 1.328 76 M HN 0.204 nan 8.290 nan 0.000 0.405 77 R N -1.181 119.092 120.500 -0.378 0.000 2.120 77 R HA -0.188 4.156 4.340 0.007 0.000 0.234 77 R C 2.191 178.360 176.300 -0.218 0.000 1.123 77 R CA 1.386 57.216 56.100 -0.450 0.000 0.975 77 R CB -0.576 29.543 30.300 -0.302 0.000 0.866 77 R HN 0.363 nan 8.270 nan 0.000 0.446 78 Y N 1.349 121.522 120.300 -0.213 0.000 2.200 78 Y HA -0.107 4.446 4.550 0.006 0.000 0.290 78 Y C 1.807 177.616 175.900 -0.152 0.000 1.137 78 Y CA 1.309 59.319 58.100 -0.150 0.000 1.163 78 Y CB -0.159 38.240 38.460 -0.102 0.000 0.988 78 Y HN -0.088 nan 8.280 nan 0.000 0.518 79 L N -0.290 120.817 121.223 -0.195 0.000 2.093 79 L HA -0.167 4.176 4.340 0.007 0.000 0.208 79 L C 2.769 179.524 176.870 -0.191 0.000 1.085 79 L CA 1.099 55.817 54.840 -0.204 0.000 0.755 79 L CB -1.006 40.991 42.059 -0.103 0.000 0.904 79 L HN 0.321 nan 8.230 nan 0.000 0.435 80 A N 0.085 122.762 122.820 -0.238 0.000 1.902 80 A HA -0.180 4.144 4.320 0.007 0.000 0.217 80 A C 2.414 179.868 177.584 -0.215 0.000 1.181 80 A CA 1.326 53.248 52.037 -0.193 0.000 0.623 80 A CB -0.416 18.405 19.000 -0.297 0.000 0.818 80 A HN 0.299 nan 8.150 nan 0.000 0.443 81 R N -0.682 119.651 120.500 -0.279 0.000 2.092 81 R HA -0.077 4.267 4.340 0.007 0.000 0.231 81 R C 2.301 178.307 176.300 -0.489 0.000 1.119 81 R CA 1.472 57.395 56.100 -0.295 0.000 0.970 81 R CB -0.221 29.949 30.300 -0.217 0.000 0.864 81 R HN 0.561 nan 8.270 nan 0.000 0.440 82 K N -0.045 120.012 120.400 -0.573 0.000 2.148 82 K HA -0.138 4.186 4.320 0.007 0.000 0.204 82 K C 0.711 176.730 176.600 -0.968 0.000 1.050 82 K CA 1.423 57.259 56.287 -0.751 0.000 0.942 82 K CB 0.119 32.124 32.500 -0.825 0.000 0.724 82 K HN 0.315 nan 8.250 nan 0.000 0.446 83 H N -1.516 117.285 119.070 -0.448 0.000 2.542 83 H HA 0.165 4.725 4.556 0.007 0.000 0.283 83 H C -0.863 174.346 175.328 -0.197 0.000 1.059 83 H CA 0.006 55.882 56.048 -0.287 0.000 1.162 83 H CB 0.311 29.985 29.762 -0.148 0.000 1.539 83 H HN 0.323 nan 8.280 nan 0.000 0.543 84 H N -0.161 118.913 119.070 0.006 0.000 2.692 84 H HA -0.155 4.405 4.556 0.006 0.000 0.316 84 H C -0.302 175.067 175.328 0.069 0.000 1.176 84 H CA 0.434 56.497 56.048 0.026 0.000 1.142 84 H CB -1.701 28.073 29.762 0.021 0.000 1.475 84 H HN 0.449 nan 8.280 nan 0.000 0.423 85 L N -0.283 121.008 121.223 0.113 0.000 3.108 85 L HA 0.285 4.629 4.340 0.007 0.000 0.251 85 L C 0.149 177.141 176.870 0.203 0.000 1.315 85 L CA -0.209 54.721 54.840 0.150 0.000 1.048 85 L CB 0.422 42.559 42.059 0.128 0.000 1.432 85 L HN 0.351 nan 8.230 nan 0.000 0.543 86 C N -0.479 118.925 119.300 0.173 0.000 2.505 86 C HA 0.738 5.202 4.460 0.007 0.000 0.358 86 C C 1.252 176.343 174.990 0.168 0.000 1.226 86 C CA -0.731 58.412 59.018 0.209 0.000 1.900 86 C CB 1.558 29.376 27.740 0.131 0.000 2.306 86 C HN 0.582 nan 8.230 nan 0.000 0.512 87 G N 0.437 109.333 108.800 0.161 0.000 2.544 87 G HA2 0.348 4.312 3.960 0.007 0.000 0.242 87 G HA3 0.348 4.312 3.960 0.007 0.000 0.242 87 G C 0.135 175.096 174.900 0.102 0.000 1.247 87 G CA 0.002 45.175 45.100 0.122 0.000 0.840 87 G HN 0.896 nan 8.290 nan 0.000 0.578 88 E N -0.900 119.351 120.200 0.085 0.000 2.473 88 E HA 0.123 4.477 4.350 0.007 0.000 0.204 88 E C 1.063 177.697 176.600 0.058 0.000 0.994 88 E CA 0.415 56.857 56.400 0.070 0.000 0.945 88 E CB 0.751 30.487 29.700 0.061 0.000 0.990 88 E HN 0.577 nan 8.360 nan 0.000 0.493 89 T N -2.064 112.525 114.554 0.059 0.000 2.916 89 T HA 0.295 4.649 4.350 0.007 0.000 0.292 89 T C 0.796 175.528 174.700 0.053 0.000 1.064 89 T CA -0.798 61.331 62.100 0.049 0.000 1.011 89 T CB 2.123 71.017 68.868 0.042 0.000 1.152 89 T HN -0.218 nan 8.240 nan 0.000 0.510 90 E N 0.581 120.809 120.200 0.046 0.000 2.097 90 E HA -0.210 4.144 4.350 0.007 0.000 0.196 90 E C 1.852 178.484 176.600 0.053 0.000 1.000 90 E CA 2.058 58.486 56.400 0.047 0.000 0.804 90 E CB -0.273 29.451 29.700 0.039 0.000 0.740 90 E HN 0.846 nan 8.360 nan 0.000 0.454 91 E N -0.078 120.151 120.200 0.048 0.000 2.051 91 E HA -0.238 4.116 4.350 0.007 0.000 0.192 91 E C 1.877 178.516 176.600 0.064 0.000 0.991 91 E CA 1.478 57.907 56.400 0.049 0.000 0.799 91 E CB -0.060 29.659 29.700 0.032 0.000 0.748 91 E HN 0.407 nan 8.360 nan 0.000 0.449 92 E N -0.058 120.183 120.200 0.068 0.000 2.106 92 E HA -0.163 4.190 4.350 0.007 0.000 0.192 92 E C 2.275 178.937 176.600 0.104 0.000 0.984 92 E CA 0.763 57.215 56.400 0.087 0.000 0.806 92 E CB -0.018 29.735 29.700 0.089 0.000 0.750 92 E HN 0.166 nan 8.360 nan 0.000 0.458 93 R N 0.435 120.992 120.500 0.095 0.000 2.096 93 R HA -0.087 4.257 4.340 0.007 0.000 0.235 93 R C 2.367 178.728 176.300 0.102 0.000 1.127 93 R CA 1.042 57.204 56.100 0.104 0.000 0.968 93 R CB -0.247 30.106 30.300 0.089 0.000 0.861 93 R HN 0.189 nan 8.270 nan 0.000 0.440 94 I N 0.329 120.956 120.570 0.094 0.000 2.142 94 I HA -0.302 3.872 4.170 0.007 0.000 0.240 94 I C 2.449 178.646 176.117 0.134 0.000 1.078 94 I CA 1.456 62.815 61.300 0.097 0.000 1.343 94 I CB -0.269 37.782 38.000 0.085 0.000 1.046 94 I HN 0.127 nan 8.210 nan 0.000 0.405 95 R N 0.689 121.300 120.500 0.186 0.000 2.091 95 R HA -0.164 4.180 4.340 0.007 0.000 0.238 95 R C 2.466 178.912 176.300 0.244 0.000 1.136 95 R CA 1.581 57.882 56.100 0.335 0.000 0.959 95 R CB -0.531 29.938 30.300 0.281 0.000 0.856 95 R HN 0.399 nan 8.270 nan 0.000 0.437 96 A N 1.471 124.381 122.820 0.150 0.000 1.877 96 A HA -0.213 4.111 4.320 0.007 0.000 0.216 96 A C 1.589 179.194 177.584 0.036 0.000 1.186 96 A CA 1.863 53.931 52.037 0.053 0.000 0.620 96 A CB -0.476 18.544 19.000 0.032 0.000 0.822 96 A HN 0.179 nan 8.150 nan 0.000 0.443 97 D N 0.100 120.547 120.400 0.077 0.000 2.116 97 D HA -0.165 4.479 4.640 0.007 0.000 0.193 97 D C 1.830 178.139 176.300 0.015 0.000 0.998 97 D CA 1.442 55.481 54.000 0.064 0.000 0.836 97 D CB -0.391 40.450 40.800 0.068 0.000 0.951 97 D HN 0.541 nan 8.370 nan 0.000 0.449 98 I N 0.161 120.730 120.570 -0.002 0.000 2.179 98 I HA -0.234 3.940 4.170 0.007 0.000 0.242 98 I C 2.492 178.515 176.117 -0.156 0.000 1.088 98 I CA 0.649 61.895 61.300 -0.090 0.000 1.357 98 I CB -0.209 37.712 38.000 -0.131 0.000 1.051 98 I HN -0.100 nan 8.210 nan 0.000 0.409 99 V N 0.718 120.542 119.914 -0.149 0.000 2.343 99 V HA -0.295 3.829 4.120 0.007 0.000 0.247 99 V C 2.515 178.535 176.094 -0.124 0.000 1.051 99 V CA 2.091 64.281 62.300 -0.183 0.000 1.036 99 V CB -0.593 31.149 31.823 -0.134 0.000 0.654 99 V HN 0.502 nan 8.190 nan 0.000 0.451 100 E N 0.282 120.435 120.200 -0.078 0.000 2.058 100 E HA -0.270 4.084 4.350 0.007 0.000 0.194 100 E C 2.012 178.606 176.600 -0.010 0.000 0.997 100 E CA 1.737 58.126 56.400 -0.018 0.000 0.801 100 E CB -0.136 29.604 29.700 0.066 0.000 0.746 100 E HN 0.636 nan 8.360 nan 0.000 0.450 101 N N 0.186 118.870 118.700 -0.026 0.000 2.270 101 N HA -0.162 4.581 4.740 0.007 0.000 0.181 101 N C 1.918 177.397 175.510 -0.052 0.000 1.016 101 N CA 0.969 54.000 53.050 -0.031 0.000 0.870 101 N CB -0.192 38.277 38.487 -0.031 0.000 0.979 101 N HN 0.198 nan 8.380 nan 0.000 0.431 102 Q N 1.500 121.241 119.800 -0.098 0.000 2.050 102 Q HA -0.033 4.311 4.340 0.007 0.000 0.202 102 Q C 2.010 177.986 176.000 -0.040 0.000 0.980 102 Q CA 1.125 56.849 55.803 -0.131 0.000 0.840 102 Q CB -0.423 28.149 28.738 -0.277 0.000 0.898 102 Q HN 0.042 nan 8.270 nan 0.000 0.424 103 V N 0.624 120.537 119.914 -0.002 0.000 2.278 103 V HA -0.355 3.769 4.120 0.007 0.000 0.251 103 V C 2.373 178.497 176.094 0.050 0.000 1.062 103 V CA 2.237 64.559 62.300 0.036 0.000 1.038 103 V CB -0.682 31.131 31.823 -0.015 0.000 0.646 103 V HN 0.515 nan 8.190 nan 0.000 0.447 104 M N 0.111 119.729 119.600 0.029 0.000 2.117 104 M HA -0.151 4.333 4.480 0.007 0.000 0.262 104 M C 1.678 178.007 176.300 0.048 0.000 1.065 104 M CA 1.943 57.268 55.300 0.042 0.000 1.114 104 M CB -0.655 31.962 32.600 0.028 0.000 1.361 104 M HN 0.288 nan 8.290 nan 0.000 0.408 105 D N 0.089 120.504 120.400 0.024 0.000 2.106 105 D HA -0.169 4.475 4.640 0.007 0.000 0.191 105 D C 1.644 177.988 176.300 0.073 0.000 0.997 105 D CA 1.769 55.784 54.000 0.026 0.000 0.834 105 D CB -0.509 40.280 40.800 -0.017 0.000 0.956 105 D HN 0.575 nan 8.370 nan 0.000 0.448 106 N N -0.267 118.484 118.700 0.085 0.000 2.188 106 N HA -0.101 4.643 4.740 0.007 0.000 0.184 106 N C 1.827 177.515 175.510 0.297 0.000 1.018 106 N CA 0.440 53.594 53.050 0.174 0.000 0.858 106 N CB 0.130 38.673 38.487 0.093 0.000 0.989 106 N HN 0.049 nan 8.380 nan 0.000 0.426 107 R N 0.646 121.273 120.500 0.212 0.000 2.070 107 R HA -0.067 4.277 4.340 0.007 0.000 0.233 107 R C 1.949 178.345 176.300 0.160 0.000 1.137 107 R CA 1.252 57.480 56.100 0.213 0.000 0.945 107 R CB -0.026 30.371 30.300 0.162 0.000 0.845 107 R HN 0.164 nan 8.270 nan 0.000 0.430 108 M N 0.610 120.276 119.600 0.110 0.000 2.144 108 M HA -0.225 4.259 4.480 0.007 0.000 0.260 108 M C 2.110 178.442 176.300 0.054 0.000 1.067 108 M CA 1.779 57.117 55.300 0.063 0.000 1.095 108 M CB -0.855 31.770 32.600 0.042 0.000 1.365 108 M HN 0.266 nan 8.290 nan 0.000 0.406 109 Q N -0.186 119.682 119.800 0.112 0.000 2.124 109 Q HA -0.180 4.164 4.340 0.007 0.000 0.202 109 Q C 2.068 178.074 176.000 0.009 0.000 0.977 109 Q CA 1.178 57.074 55.803 0.155 0.000 0.850 109 Q CB -0.281 28.645 28.738 0.313 0.000 0.901 109 Q HN 0.327 nan 8.270 nan 0.000 0.429 110 L N 0.296 121.491 121.223 -0.046 0.000 2.027 110 L HA -0.139 4.205 4.340 0.007 0.000 0.206 110 L C 1.877 178.510 176.870 -0.395 0.000 1.074 110 L CA 1.535 56.138 54.840 -0.394 0.000 0.745 110 L CB -0.332 41.582 42.059 -0.242 0.000 0.898 110 L HN 0.164 nan 8.230 nan 0.000 0.433 111 I N -0.961 119.484 120.570 -0.208 0.000 2.127 111 I HA -0.379 3.795 4.170 0.007 0.000 0.241 111 I C 2.516 178.566 176.117 -0.112 0.000 1.075 111 I CA 1.949 63.126 61.300 -0.204 0.000 1.334 111 I CB -0.373 37.580 38.000 -0.078 0.000 1.040 111 I HN 0.262 nan 8.210 nan 0.000 0.405 112 M N -0.571 118.969 119.600 -0.099 0.000 2.106 112 M HA -0.254 4.230 4.480 0.007 0.000 0.259 112 M C 2.184 178.438 176.300 -0.077 0.000 1.068 112 M CA 1.868 57.131 55.300 -0.062 0.000 1.100 112 M CB -0.376 32.204 32.600 -0.033 0.000 1.351 112 M HN 0.293 nan 8.290 nan 0.000 0.404 113 L N -0.383 120.728 121.223 -0.186 0.000 2.005 113 L HA -0.166 4.178 4.340 0.007 0.000 0.207 113 L C 2.195 179.046 176.870 -0.032 0.000 1.072 113 L CA 1.888 56.616 54.840 -0.188 0.000 0.744 113 L CB -0.816 40.890 42.059 -0.588 0.000 0.895 113 L HN 0.343 nan 8.230 nan 0.000 0.433 114 C N -0.984 118.183 119.300 -0.223 0.000 2.432 114 C HA -0.081 4.383 4.460 0.007 0.000 0.282 114 C C 1.943 176.668 174.990 -0.442 0.000 1.388 114 C CA 0.228 59.019 59.018 -0.379 0.000 1.777 114 C CB -1.562 25.796 27.740 -0.638 0.000 1.882 114 C HN 0.579 nan 8.230 nan 0.000 0.520 115 Y N 0.283 120.423 120.300 -0.266 0.000 2.571 115 Y HA 0.259 4.813 4.550 0.007 0.000 0.275 115 Y C 0.896 176.731 175.900 -0.110 0.000 1.179 115 Y CA -0.124 57.854 58.100 -0.204 0.000 1.242 115 Y CB -0.428 37.902 38.460 -0.217 0.000 1.126 115 Y HN 0.253 nan 8.280 nan 0.000 0.524 116 N N 2.002 120.730 118.700 0.045 0.000 2.434 116 N HA 0.100 4.843 4.740 0.007 0.000 0.272 116 N C -1.873 173.685 175.510 0.079 0.000 1.040 116 N CA -2.083 51.005 53.050 0.063 0.000 0.956 116 N CB 1.783 40.307 38.487 0.063 0.000 1.108 116 N HN -0.027 nan 8.380 nan 0.000 0.481 117 P HA -0.066 nan 4.420 nan 0.000 0.220 117 P C -0.128 177.222 177.300 0.084 0.000 1.148 117 P CA 1.055 64.191 63.100 0.060 0.000 0.803 117 P CB 0.442 32.166 31.700 0.040 0.000 0.782 118 D N -1.255 119.191 120.400 0.076 0.000 2.325 118 D HA 0.030 4.674 4.640 0.007 0.000 0.234 118 D C 1.294 177.635 176.300 0.069 0.000 1.122 118 D CA -0.337 53.699 54.000 0.060 0.000 0.850 118 D CB -0.972 39.846 40.800 0.030 0.000 0.921 118 D HN 0.027 nan 8.370 nan 0.000 0.513 119 F N 2.285 122.223 119.950 -0.019 0.000 2.050 119 F HA -0.360 4.171 4.527 0.006 0.000 0.294 119 F C 2.077 177.875 175.800 -0.004 0.000 1.113 119 F CA 1.925 59.911 58.000 -0.024 0.000 1.225 119 F CB 0.016 39.004 39.000 -0.020 0.000 0.953 119 F HN -0.113 nan 8.300 nan 0.000 0.501 120 E N 0.170 120.314 120.200 -0.092 0.000 2.160 120 E HA -0.188 4.166 4.350 0.007 0.000 0.195 120 E C 2.057 178.565 176.600 -0.153 0.000 0.991 120 E CA 1.599 57.905 56.400 -0.156 0.000 0.810 120 E CB -0.213 29.499 29.700 0.019 0.000 0.742 120 E HN 0.508 nan 8.360 nan 0.000 0.466 121 K N -0.762 119.581 120.400 -0.095 0.000 2.356 121 K HA 0.034 4.358 4.320 0.007 0.000 0.195 121 K C 1.837 178.390 176.600 -0.077 0.000 1.037 121 K CA 0.202 56.450 56.287 -0.066 0.000 1.014 121 K CB 0.261 32.745 32.500 -0.027 0.000 0.815 121 K HN -0.056 nan 8.250 nan 0.000 0.507 122 Q N 1.541 121.274 119.800 -0.112 0.000 2.096 122 Q HA -0.044 4.300 4.340 0.007 0.000 0.197 122 Q C 1.865 177.792 176.000 -0.122 0.000 0.964 122 Q CA 1.291 57.036 55.803 -0.098 0.000 0.838 122 Q CB 0.016 28.688 28.738 -0.109 0.000 0.906 122 Q HN 0.074 nan 8.270 nan 0.000 0.444 123 K N 0.200 120.428 120.400 -0.287 0.000 2.044 123 K HA -0.168 4.156 4.320 0.007 0.000 0.210 123 K C -1.009 175.566 176.600 -0.043 0.000 1.049 123 K CA 1.705 57.834 56.287 -0.264 0.000 0.927 123 K CB -0.993 31.165 32.500 -0.570 0.000 0.713 123 K HN 0.161 nan 8.250 nan 0.000 0.443 124 P HA -0.156 nan 4.420 nan 0.000 0.216 124 P C 0.900 178.216 177.300 0.026 0.000 1.153 124 P CA 1.381 64.474 63.100 -0.012 0.000 0.858 124 P CB -0.095 31.587 31.700 -0.030 0.000 0.789 125 E N -1.377 118.843 120.200 0.033 0.000 2.107 125 E HA -0.144 4.210 4.350 0.007 0.000 0.191 125 E C 1.974 178.618 176.600 0.073 0.000 0.982 125 E CA 0.787 57.213 56.400 0.043 0.000 0.809 125 E CB -0.887 28.834 29.700 0.036 0.000 0.756 125 E HN 0.275 nan 8.360 nan 0.000 0.459 126 F N 1.971 121.907 119.950 -0.024 0.000 2.102 126 F HA -0.148 4.383 4.527 0.006 0.000 0.298 126 F C 2.233 178.056 175.800 0.038 0.000 1.105 126 F CA 1.109 59.103 58.000 -0.010 0.000 1.239 126 F CB -0.275 38.696 39.000 -0.050 0.000 0.991 126 F HN -0.107 nan 8.300 nan 0.000 0.474 127 L N 0.012 121.351 121.223 0.194 0.000 2.089 127 L HA -0.307 4.037 4.340 0.007 0.000 0.213 127 L C 2.327 179.202 176.870 0.008 0.000 1.079 127 L CA 1.755 56.673 54.840 0.130 0.000 0.758 127 L CB -0.722 41.415 42.059 0.130 0.000 0.891 127 L HN 0.149 nan 8.230 nan 0.000 0.433 128 K N -0.545 119.844 120.400 -0.018 0.000 2.148 128 K HA -0.141 4.183 4.320 0.007 0.000 0.204 128 K C 2.057 178.615 176.600 -0.070 0.000 1.050 128 K CA 1.774 58.044 56.287 -0.029 0.000 0.942 128 K CB -0.240 32.249 32.500 -0.019 0.000 0.724 128 K HN 0.435 nan 8.250 nan 0.000 0.446 129 T N -1.106 113.352 114.554 -0.161 0.000 3.055 129 T HA 0.027 4.381 4.350 0.007 0.000 0.265 129 T C 1.758 176.338 174.700 -0.200 0.000 1.111 129 T CA 0.406 62.382 62.100 -0.207 0.000 1.118 129 T CB -0.340 68.335 68.868 -0.320 0.000 0.909 129 T HN 0.063 nan 8.240 nan 0.000 0.501 130 I N 2.079 122.547 120.570 -0.170 0.000 2.118 130 I HA -0.087 4.087 4.170 0.007 0.000 0.241 130 I C -0.461 175.659 176.117 0.005 0.000 1.070 130 I CA 1.294 62.567 61.300 -0.044 0.000 1.327 130 I CB -1.485 36.583 38.000 0.114 0.000 1.034 130 I HN 0.243 nan 8.210 nan 0.000 0.405 131 P HA -0.235 nan 4.420 nan 0.000 0.216 131 P C 1.507 178.845 177.300 0.063 0.000 1.153 131 P CA 1.607 64.785 63.100 0.130 0.000 0.858 131 P CB -0.012 31.766 31.700 0.130 0.000 0.789 132 E N 0.063 120.257 120.200 -0.009 0.000 2.077 132 E HA -0.211 4.143 4.350 0.007 0.000 0.193 132 E C 1.796 178.322 176.600 -0.123 0.000 0.989 132 E CA 1.273 57.642 56.400 -0.052 0.000 0.800 132 E CB -0.190 29.470 29.700 -0.066 0.000 0.746 132 E HN 0.127 nan 8.360 nan 0.000 0.452 133 K N -0.208 120.104 120.400 -0.147 0.000 2.026 133 K HA -0.143 4.181 4.320 0.007 0.000 0.208 133 K C 2.204 178.684 176.600 -0.200 0.000 1.048 133 K CA 1.654 57.820 56.287 -0.200 0.000 0.929 133 K CB -0.109 32.253 32.500 -0.229 0.000 0.713 133 K HN 0.220 nan 8.250 nan 0.000 0.439 134 M N 1.233 120.694 119.600 -0.232 0.000 2.159 134 M HA -0.153 4.331 4.480 0.007 0.000 0.263 134 M C 2.157 177.982 176.300 -0.790 0.000 1.063 134 M CA 1.560 56.601 55.300 -0.433 0.000 1.110 134 M CB -0.816 31.528 32.600 -0.428 0.000 1.374 134 M HN 0.119 nan 8.290 nan 0.000 0.411 135 K N 0.847 120.857 120.400 -0.650 0.000 2.057 135 K HA -0.128 4.196 4.320 0.007 0.000 0.207 135 K C 2.032 178.498 176.600 -0.224 0.000 1.049 135 K CA 1.093 57.129 56.287 -0.417 0.000 0.931 135 K CB -0.114 32.371 32.500 -0.025 0.000 0.714 135 K HN 0.259 nan 8.250 nan 0.000 0.440 136 L N 0.083 121.177 121.223 -0.215 0.000 2.013 136 L HA -0.242 4.102 4.340 0.007 0.000 0.212 136 L C 2.433 179.201 176.870 -0.171 0.000 1.073 136 L CA 1.529 56.243 54.840 -0.211 0.000 0.753 136 L CB -0.649 41.223 42.059 -0.312 0.000 0.890 136 L HN 0.220 nan 8.230 nan 0.000 0.432 137 Y N -0.597 119.610 120.300 -0.155 0.000 2.145 137 Y HA -0.286 4.268 4.550 0.007 0.000 0.286 137 Y C 3.105 179.009 175.900 0.006 0.000 1.145 137 Y CA 1.745 59.826 58.100 -0.031 0.000 1.148 137 Y CB -0.810 37.590 38.460 -0.099 0.000 0.981 137 Y HN 0.122 nan 8.280 nan 0.000 0.507 138 S N -0.089 115.606 115.700 -0.009 0.000 2.359 138 S HA -0.268 4.206 4.470 0.007 0.000 0.223 138 S C 1.928 176.549 174.600 0.035 0.000 1.039 138 S CA 1.954 60.147 58.200 -0.012 0.000 1.042 138 S CB -0.324 62.849 63.200 -0.046 0.000 0.915 138 S HN 0.568 nan 8.310 nan 0.000 0.439 139 E N -0.728 119.496 120.200 0.040 0.000 2.204 139 E HA -0.107 4.247 4.350 0.007 0.000 0.195 139 E C 1.719 178.366 176.600 0.078 0.000 0.990 139 E CA 1.127 57.557 56.400 0.050 0.000 0.821 139 E CB -0.219 29.507 29.700 0.044 0.000 0.750 139 E HN 0.659 nan 8.360 nan 0.000 0.477 140 F N 0.972 120.901 119.950 -0.036 0.000 2.163 140 F HA -0.110 4.420 4.527 0.005 0.000 0.297 140 F C 1.980 177.742 175.800 -0.063 0.000 1.094 140 F CA 0.772 58.763 58.000 -0.015 0.000 1.290 140 F CB -0.083 38.943 39.000 0.043 0.000 1.017 140 F HN -0.005 nan 8.300 nan 0.000 0.483 141 L N 0.339 121.515 121.223 -0.078 0.000 2.056 141 L HA 0.169 4.513 4.340 0.007 0.000 0.207 141 L C 1.854 178.526 176.870 -0.329 0.000 1.078 141 L CA 1.644 56.212 54.840 -0.454 0.000 0.749 141 L CB -1.211 40.437 42.059 -0.685 0.000 0.901 141 L HN 0.451 nan 8.230 nan 0.000 0.433 142 G N -0.233 108.453 108.800 -0.189 0.000 2.629 142 G HA2 -0.423 3.541 3.960 0.007 0.000 0.313 142 G HA3 -0.423 3.541 3.960 0.007 0.000 0.313 142 G C 0.980 175.799 174.900 -0.135 0.000 1.217 142 G CA 0.598 45.620 45.100 -0.129 0.000 0.994 142 G HN 0.347 nan 8.290 nan 0.000 0.549 143 K N 1.206 121.528 120.400 -0.131 0.000 2.358 143 K HA 0.171 4.495 4.320 0.007 0.000 0.197 143 K C 1.300 177.811 176.600 -0.148 0.000 1.025 143 K CA -0.209 56.007 56.287 -0.118 0.000 1.104 143 K CB 0.574 33.024 32.500 -0.083 0.000 0.855 143 K HN 0.388 nan 8.250 nan 0.000 0.531 144 R N 1.625 122.011 120.500 -0.190 0.000 2.643 144 R HA 0.015 4.359 4.340 0.007 0.000 0.270 144 R C -1.417 174.724 176.300 -0.265 0.000 1.061 144 R CA -1.130 54.852 56.100 -0.196 0.000 1.107 144 R CB 0.322 30.498 30.300 -0.208 0.000 0.999 144 R HN -0.085 nan 8.270 nan 0.000 0.460 145 P HA -0.074 nan 4.420 nan 0.000 0.220 145 P C -0.658 176.148 177.300 -0.823 0.000 1.152 145 P CA 1.120 63.858 63.100 -0.603 0.000 0.812 145 P CB 0.328 31.665 31.700 -0.605 0.000 0.792 146 W N -2.954 118.352 121.300 0.009 0.000 3.029 146 W HA 0.413 5.076 4.660 0.006 0.000 0.339 146 W C 0.876 177.342 176.519 -0.088 0.000 1.198 146 W CA -0.954 56.440 57.345 0.082 0.000 1.148 146 W CB 0.169 29.727 29.460 0.163 0.000 1.451 146 W HN -0.337 nan 8.180 nan 0.000 0.564 147 F N 1.103 121.223 119.950 0.283 0.000 2.171 147 F HA -0.169 4.361 4.527 0.006 0.000 0.300 147 F C 2.177 178.035 175.800 0.096 0.000 1.090 147 F CA 2.275 60.345 58.000 0.117 0.000 1.293 147 F CB -0.450 38.617 39.000 0.112 0.000 1.013 147 F HN 0.467 nan 8.300 nan 0.000 0.486 148 A N -1.074 121.923 122.820 0.294 0.000 2.267 148 A HA 0.587 4.911 4.320 0.007 0.000 0.213 148 A C 1.249 178.901 177.584 0.114 0.000 1.192 148 A CA 0.854 52.999 52.037 0.180 0.000 0.851 148 A CB -0.506 18.594 19.000 0.165 0.000 0.881 148 A HN 0.441 nan 8.150 nan 0.000 0.494 149 G N -1.172 107.711 108.800 0.138 0.000 2.513 149 G HA2 0.097 4.061 3.960 0.007 0.000 0.182 149 G HA3 0.097 4.061 3.960 0.007 0.000 0.182 149 G C -0.708 174.304 174.900 0.186 0.000 1.190 149 G CA 0.270 45.435 45.100 0.108 0.000 0.987 149 G HN -0.116 nan 8.290 nan 0.000 0.479 150 D N 0.689 121.194 120.400 0.176 0.000 2.340 150 D HA 0.171 4.815 4.640 0.007 0.000 0.220 150 D C 0.373 176.893 176.300 0.367 0.000 1.039 150 D CA 0.834 54.966 54.000 0.219 0.000 0.866 150 D CB 0.332 41.204 40.800 0.119 0.000 0.913 150 D HN 0.146 nan 8.370 nan 0.000 0.523 151 K N 0.009 120.606 120.400 0.328 0.000 2.375 151 K HA 0.353 4.677 4.320 0.007 0.000 0.249 151 K C -0.727 175.786 176.600 -0.144 0.000 0.942 151 K CA -0.747 55.630 56.287 0.150 0.000 0.806 151 K CB 3.304 35.860 32.500 0.093 0.000 1.227 151 K HN -0.291 nan 8.250 nan 0.000 0.430 152 V N 2.555 122.083 119.914 -0.644 0.000 2.655 152 V HA 0.097 4.221 4.120 0.007 0.000 0.300 152 V C 0.520 176.493 176.094 -0.202 0.000 1.044 152 V CA 0.355 62.144 62.300 -0.853 0.000 1.095 152 V CB 0.730 31.930 31.823 -1.038 0.000 0.952 152 V HN 1.022 nan 8.190 nan 0.000 0.485 153 T N 1.401 115.934 114.554 -0.034 0.000 2.804 153 T HA 0.417 4.771 4.350 0.007 0.000 0.290 153 T C 0.535 175.355 174.700 0.200 0.000 1.099 153 T CA -0.102 62.062 62.100 0.106 0.000 1.011 153 T CB 1.137 70.069 68.868 0.106 0.000 1.291 153 T HN 0.582 nan 8.240 nan 0.000 0.523 154 Y N 0.916 121.284 120.300 0.114 0.000 2.574 154 Y HA 0.130 4.683 4.550 0.005 0.000 0.294 154 Y C 1.856 177.897 175.900 0.234 0.000 1.142 154 Y CA 0.861 59.018 58.100 0.094 0.000 1.314 154 Y CB -1.325 37.100 38.460 -0.057 0.000 0.991 154 Y HN 0.397 nan 8.280 nan 0.000 0.555 155 V N -2.128 117.497 119.914 -0.481 0.000 2.871 155 V HA -0.148 3.975 4.120 0.007 0.000 0.256 155 V C 1.759 177.845 176.094 -0.013 0.000 1.082 155 V CA 1.667 63.749 62.300 -0.363 0.000 1.105 155 V CB -0.523 31.060 31.823 -0.400 0.000 0.713 155 V HN 0.286 nan 8.190 nan 0.000 0.473 156 D N 0.828 121.348 120.400 0.201 0.000 2.178 156 D HA -0.132 4.512 4.640 0.007 0.000 0.201 156 D C 1.939 178.302 176.300 0.105 0.000 0.980 156 D CA 1.566 55.780 54.000 0.357 0.000 0.842 156 D CB -0.228 40.855 40.800 0.473 0.000 0.948 156 D HN 0.551 nan 8.370 nan 0.000 0.472 157 F N 0.990 120.974 119.950 0.057 0.000 2.134 157 F HA -0.080 4.451 4.527 0.006 0.000 0.299 157 F C 2.519 178.315 175.800 -0.006 0.000 1.097 157 F CA 0.597 58.605 58.000 0.014 0.000 1.264 157 F CB -0.826 38.242 39.000 0.115 0.000 1.001 157 F HN -0.086 nan 8.300 nan 0.000 0.479 158 L N -0.470 120.847 121.223 0.157 0.000 2.056 158 L HA -0.142 4.202 4.340 0.007 0.000 0.207 158 L C 2.747 179.569 176.870 -0.081 0.000 1.078 158 L CA 1.108 55.974 54.840 0.043 0.000 0.749 158 L CB -1.199 40.864 42.059 0.007 0.000 0.901 158 L HN 0.138 nan 8.230 nan 0.000 0.433 159 A N -0.304 122.398 122.820 -0.197 0.000 1.883 159 A HA -0.299 4.025 4.320 0.007 0.000 0.217 159 A C 2.236 179.714 177.584 -0.177 0.000 1.186 159 A CA 1.769 53.556 52.037 -0.416 0.000 0.624 159 A CB -0.994 17.431 19.000 -0.957 0.000 0.822 159 A HN 0.487 nan 8.150 nan 0.000 0.444 160 Y N 1.162 121.409 120.300 -0.088 0.000 2.053 160 Y HA -0.322 4.232 4.550 0.006 0.000 0.277 160 Y C 2.067 177.917 175.900 -0.085 0.000 1.159 160 Y CA 2.399 60.401 58.100 -0.162 0.000 1.125 160 Y CB -0.704 37.119 38.460 -1.061 0.000 0.969 160 Y HN 0.438 nan 8.280 nan 0.000 0.492 161 D N 0.005 120.271 120.400 -0.223 0.000 2.103 161 D HA -0.237 4.407 4.640 0.007 0.000 0.190 161 D C 2.085 178.302 176.300 -0.138 0.000 0.997 161 D CA 1.969 55.892 54.000 -0.127 0.000 0.833 161 D CB -0.520 40.346 40.800 0.111 0.000 0.961 161 D HN 0.402 nan 8.370 nan 0.000 0.447 162 I N 0.057 120.565 120.570 -0.102 0.000 2.315 162 I HA -0.110 4.064 4.170 0.007 0.000 0.248 162 I C 2.147 178.245 176.117 -0.031 0.000 1.117 162 I CA 0.900 62.187 61.300 -0.022 0.000 1.404 162 I CB -0.293 37.689 38.000 -0.030 0.000 1.071 162 I HN 0.144 nan 8.210 nan 0.000 0.419 163 L N -0.194 120.910 121.223 -0.198 0.000 2.046 163 L HA -0.217 4.127 4.340 0.007 0.000 0.208 163 L C 2.236 179.103 176.870 -0.004 0.000 1.077 163 L CA 1.805 56.561 54.840 -0.140 0.000 0.747 163 L CB -0.828 41.115 42.059 -0.193 0.000 0.896 163 L HN 0.262 nan 8.230 nan 0.000 0.432 164 D N -0.189 120.124 120.400 -0.145 0.000 2.092 164 D HA -0.236 4.408 4.640 0.007 0.000 0.193 164 D C 2.245 178.610 176.300 0.108 0.000 0.994 164 D CA 1.493 55.453 54.000 -0.066 0.000 0.828 164 D CB 0.050 40.601 40.800 -0.416 0.000 0.963 164 D HN 0.253 nan 8.370 nan 0.000 0.450 165 Q N -1.353 118.504 119.800 0.094 0.000 2.096 165 Q HA -0.204 4.140 4.340 0.007 0.000 0.204 165 Q C 2.090 178.258 176.000 0.281 0.000 0.982 165 Q CA 1.295 57.205 55.803 0.177 0.000 0.850 165 Q CB -0.244 28.579 28.738 0.142 0.000 0.901 165 Q HN 0.491 nan 8.270 nan 0.000 0.422 166 Y N -0.514 119.889 120.300 0.172 0.000 2.242 166 Y HA -0.201 4.353 4.550 0.007 0.000 0.291 166 Y C 2.217 178.303 175.900 0.309 0.000 1.137 166 Y CA 1.393 59.627 58.100 0.224 0.000 1.181 166 Y CB -0.294 38.255 38.460 0.147 0.000 0.989 166 Y HN 0.310 nan 8.280 nan 0.000 0.527 167 H N -0.460 118.785 119.070 0.292 0.000 2.387 167 H HA -0.147 4.413 4.556 0.007 0.000 0.299 167 H C 2.035 177.492 175.328 0.215 0.000 1.090 167 H CA 1.487 57.667 56.048 0.220 0.000 1.332 167 H CB -0.044 29.814 29.762 0.159 0.000 1.386 167 H HN 0.299 nan 8.280 nan 0.000 0.516 168 I N -0.116 120.599 120.570 0.241 0.000 2.252 168 I HA -0.267 3.907 4.170 0.007 0.000 0.245 168 I C 2.251 178.571 176.117 0.338 0.000 1.102 168 I CA 0.834 62.271 61.300 0.228 0.000 1.385 168 I CB -0.357 37.809 38.000 0.276 0.000 1.064 168 I HN 0.196 nan 8.210 nan 0.000 0.414 169 F N 1.433 121.484 119.950 0.169 0.000 2.171 169 F HA -0.132 4.399 4.527 0.007 0.000 0.300 169 F C 1.257 177.030 175.800 -0.046 0.000 1.090 169 F CA 1.291 59.199 58.000 -0.154 0.000 1.293 169 F CB 0.307 39.042 39.000 -0.441 0.000 1.013 169 F HN -0.053 nan 8.300 nan 0.000 0.486 170 E N -0.608 119.673 120.200 0.135 0.000 2.621 170 E HA 0.255 4.609 4.350 0.007 0.000 0.263 170 E C -2.134 174.559 176.600 0.154 0.000 1.033 170 E CA -2.809 53.649 56.400 0.097 0.000 0.778 170 E CB 1.002 30.823 29.700 0.202 0.000 1.426 170 E HN -0.062 nan 8.360 nan 0.000 0.394 171 P HA -0.168 nan 4.420 nan 0.000 0.217 171 P C 0.345 177.747 177.300 0.169 0.000 1.148 171 P CA 1.388 64.490 63.100 0.003 0.000 0.834 171 P CB 0.345 32.018 31.700 -0.045 0.000 0.783 172 K N -1.046 119.451 120.400 0.161 0.000 2.417 172 K HA 0.046 4.370 4.320 0.007 0.000 0.196 172 K C 1.644 178.366 176.600 0.204 0.000 1.023 172 K CA 0.256 56.646 56.287 0.172 0.000 1.122 172 K CB -0.571 31.991 32.500 0.103 0.000 0.850 172 K HN 0.312 nan 8.250 nan 0.000 0.521 173 C N -0.542 118.922 119.300 0.274 0.000 2.456 173 C HA 0.100 4.564 4.460 0.007 0.000 0.279 173 C C 1.487 176.666 174.990 0.315 0.000 1.427 173 C CA -0.083 59.103 59.018 0.281 0.000 1.778 173 C CB -0.608 27.314 27.740 0.303 0.000 1.842 173 C HN 0.218 nan 8.230 nan 0.000 0.531 174 L N 0.988 122.367 121.223 0.260 0.000 2.616 174 L HA 0.223 4.567 4.340 0.007 0.000 0.229 174 L C 1.896 178.861 176.870 0.160 0.000 1.110 174 L CA 1.015 56.000 54.840 0.241 0.000 0.884 174 L CB -0.760 41.303 42.059 0.008 0.000 1.115 174 L HN 0.215 nan 8.230 nan 0.000 0.481 175 D N 0.812 121.274 120.400 0.104 0.000 2.106 175 D HA -0.209 4.435 4.640 0.007 0.000 0.191 175 D C 2.106 178.344 176.300 -0.104 0.000 0.997 175 D CA 1.728 55.739 54.000 0.018 0.000 0.834 175 D CB 0.069 40.889 40.800 0.034 0.000 0.956 175 D HN 0.291 nan 8.370 nan 0.000 0.448 176 A N -0.224 122.424 122.820 -0.287 0.000 2.216 176 A HA -0.073 4.251 4.320 0.007 0.000 0.214 176 A C 0.376 177.447 177.584 -0.855 0.000 1.160 176 A CA 0.483 52.139 52.037 -0.636 0.000 0.725 176 A CB -0.492 17.924 19.000 -0.973 0.000 0.784 176 A HN 0.139 nan 8.150 nan 0.000 0.472 177 F N -0.388 119.572 119.950 0.018 0.000 2.449 177 F HA 0.319 4.851 4.527 0.007 0.000 0.344 177 F C -1.643 174.162 175.800 0.009 0.000 1.180 177 F CA -2.615 55.393 58.000 0.014 0.000 1.209 177 F CB 0.905 39.918 39.000 0.022 0.000 1.440 177 F HN -0.009 nan 8.300 nan 0.000 0.526 178 P HA -0.268 nan 4.420 nan 0.000 0.216 178 P C 1.409 178.753 177.300 0.074 0.000 1.154 178 P CA 1.783 64.921 63.100 0.062 0.000 0.865 178 P CB 0.169 31.883 31.700 0.024 0.000 0.789 179 N N 0.452 119.199 118.700 0.079 0.000 2.289 179 N HA -0.139 4.605 4.740 0.007 0.000 0.184 179 N C 1.821 177.375 175.510 0.074 0.000 1.016 179 N CA 1.182 54.257 53.050 0.042 0.000 0.872 179 N CB -1.357 37.133 38.487 0.004 0.000 0.973 179 N HN 0.250 nan 8.380 nan 0.000 0.433 180 L N 0.052 121.348 121.223 0.121 0.000 2.068 180 L HA 0.023 4.367 4.340 0.007 0.000 0.204 180 L C 2.605 179.575 176.870 0.167 0.000 1.076 180 L CA 0.972 55.898 54.840 0.144 0.000 0.753 180 L CB -0.324 41.811 42.059 0.127 0.000 0.910 180 L HN 0.093 nan 8.230 nan 0.000 0.439 181 K N 0.093 120.561 120.400 0.113 0.000 2.063 181 K HA -0.193 4.131 4.320 0.007 0.000 0.208 181 K C 1.700 178.354 176.600 0.090 0.000 1.048 181 K CA 1.732 58.064 56.287 0.075 0.000 0.928 181 K CB -0.097 32.435 32.500 0.052 0.000 0.713 181 K HN 0.228 nan 8.250 nan 0.000 0.442 182 D N 0.053 120.501 120.400 0.080 0.000 2.144 182 D HA -0.166 4.477 4.640 0.007 0.000 0.199 182 D C 1.565 177.900 176.300 0.058 0.000 0.984 182 D CA 0.828 54.855 54.000 0.046 0.000 0.834 182 D CB -0.212 40.595 40.800 0.012 0.000 0.955 182 D HN 0.127 nan 8.370 nan 0.000 0.465 183 F N 1.205 121.138 119.950 -0.028 0.000 2.146 183 F HA -0.086 4.445 4.527 0.007 0.000 0.298 183 F C 1.971 177.850 175.800 0.132 0.000 1.096 183 F CA 1.035 59.031 58.000 -0.007 0.000 1.275 183 F CB -0.203 38.807 39.000 0.016 0.000 1.008 183 F HN -0.116 nan 8.300 nan 0.000 0.480 184 L N 0.061 121.370 121.223 0.144 0.000 2.046 184 L HA -0.191 4.153 4.340 0.007 0.000 0.208 184 L C 2.863 179.788 176.870 0.093 0.000 1.077 184 L CA 1.222 56.153 54.840 0.151 0.000 0.747 184 L CB -1.331 40.863 42.059 0.224 0.000 0.896 184 L HN 0.275 nan 8.230 nan 0.000 0.432 185 A N 0.073 122.928 122.820 0.059 0.000 1.877 185 A HA -0.248 4.076 4.320 0.007 0.000 0.216 185 A C 2.458 180.030 177.584 -0.019 0.000 1.186 185 A CA 1.782 53.839 52.037 0.033 0.000 0.620 185 A CB -0.612 18.406 19.000 0.029 0.000 0.822 185 A HN 0.340 nan 8.150 nan 0.000 0.443 186 R N -1.749 118.708 120.500 -0.072 0.000 2.081 186 R HA -0.161 4.183 4.340 0.007 0.000 0.235 186 R C 1.983 178.257 176.300 -0.044 0.000 1.131 186 R CA 1.832 57.874 56.100 -0.098 0.000 0.960 186 R CB -0.452 29.711 30.300 -0.229 0.000 0.856 186 R HN 0.495 nan 8.270 nan 0.000 0.436 187 F N 1.904 121.681 119.950 -0.288 0.000 2.075 187 F HA -0.142 4.389 4.527 0.006 0.000 0.297 187 F C 1.810 177.417 175.800 -0.321 0.000 1.113 187 F CA 1.818 59.611 58.000 -0.345 0.000 1.218 187 F CB -0.114 38.468 39.000 -0.696 0.000 0.984 187 F HN 0.069 nan 8.300 nan 0.000 0.472 188 E N -0.509 119.599 120.200 -0.153 0.000 2.409 188 E HA -0.093 4.261 4.350 0.007 0.000 0.198 188 E C 2.184 178.696 176.600 -0.148 0.000 1.024 188 E CA 0.583 56.888 56.400 -0.158 0.000 0.861 188 E CB -0.433 29.275 29.700 0.014 0.000 0.788 188 E HN 0.580 nan 8.360 nan 0.000 0.521 189 G N 0.619 109.344 108.800 -0.126 0.000 2.777 189 G HA2 0.024 3.988 3.960 0.007 0.000 0.211 189 G HA3 0.024 3.988 3.960 0.007 0.000 0.211 189 G C 0.641 175.490 174.900 -0.084 0.000 1.149 189 G CA -0.311 44.743 45.100 -0.077 0.000 0.785 189 G HN 0.026 nan 8.290 nan 0.000 0.536 190 L N 1.025 122.155 121.223 -0.156 0.000 2.490 190 L HA 0.067 4.411 4.340 0.007 0.000 0.274 190 L C 1.994 178.816 176.870 -0.081 0.000 1.201 190 L CA -0.299 54.475 54.840 -0.111 0.000 0.869 190 L CB 0.840 42.756 42.059 -0.237 0.000 1.123 190 L HN 0.133 nan 8.230 nan 0.000 0.484 191 K N 3.081 123.460 120.400 -0.036 0.000 2.044 191 K HA -0.219 4.104 4.320 0.007 0.000 0.210 191 K C 1.601 178.179 176.600 -0.036 0.000 1.049 191 K CA 1.940 58.205 56.287 -0.037 0.000 0.927 191 K CB 0.114 32.593 32.500 -0.035 0.000 0.713 191 K HN 0.487 nan 8.250 nan 0.000 0.443 192 K N 0.231 120.610 120.400 -0.035 0.000 2.283 192 K HA -0.012 4.312 4.320 0.007 0.000 0.202 192 K C 1.917 178.528 176.600 0.019 0.000 1.048 192 K CA 0.667 56.945 56.287 -0.016 0.000 0.948 192 K CB 0.104 32.571 32.500 -0.054 0.000 0.742 192 K HN 0.189 nan 8.250 nan 0.000 0.458 193 I N 0.540 121.088 120.570 -0.036 0.000 2.400 193 I HA -0.147 4.027 4.170 0.007 0.000 0.248 193 I C 2.068 178.161 176.117 -0.040 0.000 1.109 193 I CA 1.232 62.492 61.300 -0.067 0.000 1.425 193 I CB -1.278 36.497 38.000 -0.375 0.000 1.094 193 I HN 0.096 nan 8.210 nan 0.000 0.425 194 S N 2.031 117.685 115.700 -0.077 0.000 2.370 194 S HA -0.158 4.316 4.470 0.007 0.000 0.226 194 S C 2.293 176.861 174.600 -0.052 0.000 1.033 194 S CA 1.133 59.290 58.200 -0.071 0.000 1.011 194 S CB -0.882 62.280 63.200 -0.063 0.000 0.852 194 S HN 0.405 nan 8.310 nan 0.000 0.457 195 A N 1.362 124.175 122.820 -0.012 0.000 1.892 195 A HA -0.139 4.185 4.320 0.007 0.000 0.218 195 A C 2.102 179.721 177.584 0.059 0.000 1.188 195 A CA 1.884 53.930 52.037 0.016 0.000 0.631 195 A CB -1.372 17.646 19.000 0.030 0.000 0.822 195 A HN 0.615 nan 8.150 nan 0.000 0.447 196 Y N 0.136 120.412 120.300 -0.040 0.000 2.181 196 Y HA -0.175 4.379 4.550 0.007 0.000 0.288 196 Y C 2.273 178.127 175.900 -0.077 0.000 1.146 196 Y CA 1.895 59.997 58.100 0.003 0.000 1.164 196 Y CB -0.449 38.051 38.460 0.067 0.000 0.982 196 Y HN 0.300 nan 8.280 nan 0.000 0.515 197 M N -0.330 119.056 119.600 -0.357 0.000 2.346 197 M HA -0.231 4.253 4.480 0.007 0.000 0.263 197 M C 1.432 177.350 176.300 -0.636 0.000 1.064 197 M CA 1.805 56.534 55.300 -0.952 0.000 1.083 197 M CB -0.139 32.075 32.600 -0.643 0.000 1.399 197 M HN 0.124 nan 8.290 nan 0.000 0.435 198 K N -0.455 119.772 120.400 -0.288 0.000 2.353 198 K HA 0.076 4.400 4.320 0.007 0.000 0.195 198 K C 0.862 177.416 176.600 -0.077 0.000 1.031 198 K CA -0.051 56.148 56.287 -0.146 0.000 1.079 198 K CB 0.391 32.841 32.500 -0.083 0.000 0.857 198 K HN 0.266 nan 8.250 nan 0.000 0.535 199 S N -0.139 115.518 115.700 -0.072 0.000 2.634 199 S HA 0.034 4.508 4.470 0.007 0.000 0.261 199 S C 1.335 175.947 174.600 0.019 0.000 1.271 199 S CA -0.188 58.017 58.200 0.008 0.000 0.985 199 S CB 1.403 64.662 63.200 0.098 0.000 0.968 199 S HN 0.179 nan 8.310 nan 0.000 0.568 200 S N 0.496 116.223 115.700 0.045 0.000 2.453 200 S HA -0.016 4.458 4.470 0.007 0.000 0.231 200 S C 1.545 176.186 174.600 0.069 0.000 1.005 200 S CA 0.215 58.443 58.200 0.047 0.000 0.949 200 S CB -0.462 62.762 63.200 0.039 0.000 0.774 200 S HN 0.758 nan 8.310 nan 0.000 0.510 201 R N -0.487 120.075 120.500 0.104 0.000 2.275 201 R HA 0.197 4.541 4.340 0.007 0.000 0.199 201 R C -0.067 176.306 176.300 0.122 0.000 0.989 201 R CA 0.088 56.292 56.100 0.173 0.000 1.016 201 R CB -0.216 30.289 30.300 0.340 0.000 0.918 201 R HN 0.437 nan 8.270 nan 0.000 0.473 202 Y N 1.438 121.598 120.300 -0.234 0.000 2.544 202 Y HA 0.118 4.672 4.550 0.006 0.000 0.330 202 Y C -0.457 175.403 175.900 -0.067 0.000 1.136 202 Y CA -0.615 57.285 58.100 -0.333 0.000 1.417 202 Y CB 0.501 38.725 38.460 -0.394 0.000 1.229 202 Y HN -0.104 nan 8.280 nan 0.000 0.532 203 L N 6.453 127.411 121.223 -0.442 0.000 2.427 203 L HA 0.329 4.673 4.340 0.007 0.000 0.264 203 L C 0.278 176.828 176.870 -0.533 0.000 0.989 203 L CA 0.213 54.855 54.840 -0.330 0.000 0.865 203 L CB 0.996 43.012 42.059 -0.072 0.000 1.209 203 L HN 0.697 nan 8.230 nan 0.000 0.430 204 S N 1.036 116.383 115.700 -0.589 0.000 2.475 204 S HA 0.266 4.740 4.470 0.007 0.000 0.224 204 S C 0.654 175.048 174.600 -0.344 0.000 1.042 204 S CA 0.585 58.470 58.200 -0.524 0.000 0.935 204 S CB -0.119 62.883 63.200 -0.329 0.000 0.801 204 S HN 0.691 nan 8.310 nan 0.000 0.509 205 T N -0.262 114.136 114.554 -0.259 0.000 2.883 205 T HA 0.669 5.023 4.350 0.007 0.000 0.301 205 T C -3.475 171.110 174.700 -0.192 0.000 1.158 205 T CA -1.908 60.043 62.100 -0.248 0.000 1.007 205 T CB 1.239 69.963 68.868 -0.241 0.000 1.186 205 T HN -0.043 nan 8.240 nan 0.000 0.499 206 P HA 0.358 nan 4.420 nan 0.000 0.269 206 P C 0.511 177.634 177.300 -0.294 0.000 1.215 206 P CA -0.453 62.498 63.100 -0.249 0.000 0.780 206 P CB 0.772 32.358 31.700 -0.189 0.000 0.898 207 I N -0.376 119.923 120.570 -0.451 0.000 2.494 207 I HA -0.040 4.133 4.170 0.007 0.000 0.250 207 I C 0.805 176.493 176.117 -0.715 0.000 1.112 207 I CA 1.052 61.955 61.300 -0.663 0.000 1.438 207 I CB -0.151 37.290 38.000 -0.932 0.000 1.111 207 I HN 0.169 nan 8.210 nan 0.000 0.431 208 F N 0.048 119.939 119.950 -0.099 0.000 2.585 208 F HA 0.364 4.894 4.527 0.006 0.000 0.350 208 F C 1.005 176.751 175.800 -0.090 0.000 1.074 208 F CA -1.138 56.834 58.000 -0.045 0.000 1.032 208 F CB 0.569 39.505 39.000 -0.106 0.000 1.330 208 F HN -0.184 nan 8.300 nan 0.000 0.495 209 S N -0.257 115.549 115.700 0.177 0.000 2.661 209 S HA 0.274 4.748 4.470 0.007 0.000 0.265 209 S C 0.730 175.297 174.600 -0.055 0.000 1.225 209 S CA -0.618 57.562 58.200 -0.034 0.000 0.986 209 S CB 0.802 63.892 63.200 -0.183 0.000 1.008 209 S HN 0.582 nan 8.310 nan 0.000 0.565 210 K N -0.249 120.123 120.400 -0.048 0.000 2.360 210 K HA 0.065 4.389 4.320 0.007 0.000 0.201 210 K C 1.621 178.249 176.600 0.047 0.000 1.046 210 K CA 0.658 56.975 56.287 0.050 0.000 0.940 210 K CB -0.384 32.238 32.500 0.203 0.000 0.748 210 K HN 0.369 nan 8.250 nan 0.000 0.465 211 L N 0.606 121.721 121.223 -0.180 0.000 2.109 211 L HA 0.040 4.384 4.340 0.007 0.000 0.207 211 L C 1.193 177.876 176.870 -0.312 0.000 1.086 211 L CA 0.792 55.423 54.840 -0.348 0.000 0.760 211 L CB -1.494 40.418 42.059 -0.246 0.000 0.910 211 L HN 0.102 nan 8.230 nan 0.000 0.437 212 A N -0.169 122.316 122.820 -0.558 0.000 2.521 212 A HA -0.039 4.285 4.320 0.007 0.000 0.237 212 A C 1.230 178.537 177.584 -0.461 0.000 1.087 212 A CA 0.205 51.714 52.037 -0.880 0.000 0.777 212 A CB 0.186 18.694 19.000 -0.820 0.000 1.035 212 A HN 0.384 nan 8.150 nan 0.000 0.510 213 Q N -1.431 118.064 119.800 -0.508 0.000 2.352 213 Q HA 0.097 4.441 4.340 0.007 0.000 0.212 213 Q C -0.517 175.203 176.000 -0.466 0.000 0.888 213 Q CA 0.407 55.947 55.803 -0.438 0.000 0.934 213 Q CB 0.616 29.065 28.738 -0.480 0.000 1.093 213 Q HN 0.735 nan 8.270 nan 0.000 0.523 214 W N -0.227 120.699 121.300 -0.624 0.000 3.127 214 W HA 0.343 5.007 4.660 0.006 0.000 0.330 214 W C -0.023 176.438 176.519 -0.097 0.000 1.187 214 W CA -0.464 56.652 57.345 -0.381 0.000 1.198 214 W CB 1.286 30.473 29.460 -0.456 0.000 1.408 214 W HN -0.109 nan 8.180 nan 0.000 0.529 215 S N 3.415 118.558 115.700 -0.927 0.000 3.559 215 S HA -0.308 4.166 4.470 0.007 0.000 0.369 215 S C 0.469 174.840 174.600 -0.382 0.000 0.987 215 S CA 1.674 59.331 58.200 -0.904 0.000 1.187 215 S CB -1.381 60.959 63.200 -1.432 0.000 0.914 215 S HN 0.789 nan 8.310 nan 0.000 0.480 216 N N 0.034 118.573 118.700 -0.269 0.000 2.187 216 N HA 0.174 4.918 4.740 0.007 0.000 0.212 216 N C -0.108 175.321 175.510 -0.135 0.000 1.152 216 N CA 0.038 52.995 53.050 -0.155 0.000 0.872 216 N CB 0.261 38.655 38.487 -0.155 0.000 1.025 216 N HN 0.799 nan 8.380 nan 0.000 0.514 217 K N 0.000 120.300 120.400 -0.167 0.000 2.780 217 K HA 0.000 4.324 4.320 0.007 0.000 0.191 217 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 217 K CB 0.000 32.432 32.500 -0.114 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543