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 1tys_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPSHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.650 176.600 0.083 0.000 0.988 2 K CA 0.000 56.342 56.287 0.091 0.000 0.838 2 K CB 0.000 32.537 32.500 0.061 0.000 1.064 3 Q N 0.188 120.040 119.800 0.087 0.000 2.084 3 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 3 Q C 1.677 177.742 176.000 0.108 0.000 0.978 3 Q CA 2.187 58.016 55.803 0.043 0.000 0.844 3 Q CB -0.359 28.315 28.738 -0.107 0.000 0.898 3 Q HN 0.435 nan 8.270 nan 0.000 0.426 4 Y N 0.444 120.785 120.300 0.068 0.000 2.200 4 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 4 Y C 1.551 177.445 175.900 -0.011 0.000 1.137 4 Y CA 1.221 59.333 58.100 0.020 0.000 1.163 4 Y CB -0.014 38.457 38.460 0.018 0.000 0.988 4 Y HN 0.028 nan 8.280 nan 0.000 0.518 5 L N -0.186 121.018 121.223 -0.031 0.000 2.156 5 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 5 L C 2.260 179.061 176.870 -0.115 0.000 1.095 5 L CA 1.358 56.135 54.840 -0.105 0.000 0.770 5 L CB -0.503 41.567 42.059 0.019 0.000 0.914 5 L HN 0.249 nan 8.230 nan 0.000 0.439 6 E N 0.166 120.329 120.200 -0.062 0.000 2.077 6 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 6 E C 2.087 178.624 176.600 -0.106 0.000 0.989 6 E CA 1.120 57.489 56.400 -0.052 0.000 0.800 6 E CB -0.114 29.583 29.700 -0.006 0.000 0.746 6 E HN 0.242 nan 8.360 nan 0.000 0.452 7 L N 0.711 121.833 121.223 -0.168 0.000 2.046 7 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 7 L C 2.104 178.796 176.870 -0.297 0.000 1.077 7 L CA 1.706 56.367 54.840 -0.299 0.000 0.747 7 L CB -0.330 41.517 42.059 -0.353 0.000 0.896 7 L HN 0.143 nan 8.230 nan 0.000 0.432 8 M N -1.201 118.192 119.600 -0.345 0.000 2.080 8 M HA -0.254 4.225 4.480 -0.000 0.000 0.260 8 M C 2.345 178.548 176.300 -0.161 0.000 1.068 8 M CA 2.060 57.197 55.300 -0.272 0.000 1.109 8 M CB -0.559 31.874 32.600 -0.278 0.000 1.342 8 M HN 0.333 nan 8.290 nan 0.000 0.405 9 Q N 1.048 120.771 119.800 -0.128 0.000 2.084 9 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 9 Q C 1.877 177.838 176.000 -0.064 0.000 0.978 9 Q CA 1.813 57.573 55.803 -0.071 0.000 0.844 9 Q CB -0.231 28.479 28.738 -0.046 0.000 0.898 9 Q HN 0.381 nan 8.270 nan 0.000 0.426 10 K N -0.885 119.464 120.400 -0.086 0.000 2.057 10 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 10 K C 1.810 178.367 176.600 -0.072 0.000 1.049 10 K CA 1.476 57.719 56.287 -0.074 0.000 0.931 10 K CB -0.040 32.396 32.500 -0.107 0.000 0.714 10 K HN 0.166 nan 8.250 nan 0.000 0.440 11 V N 1.714 121.568 119.914 -0.099 0.000 2.358 11 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 11 V C 2.314 178.383 176.094 -0.041 0.000 1.047 11 V CA 1.468 63.727 62.300 -0.068 0.000 1.035 11 V CB -0.322 31.453 31.823 -0.081 0.000 0.658 11 V HN 0.325 nan 8.190 nan 0.000 0.452 12 L N -0.134 121.061 121.223 -0.047 0.000 2.046 12 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 12 L C 2.275 179.144 176.870 -0.000 0.000 1.077 12 L CA 1.584 56.411 54.840 -0.022 0.000 0.747 12 L CB -0.623 41.423 42.059 -0.021 0.000 0.896 12 L HN 0.369 nan 8.230 nan 0.000 0.432 13 D N -0.540 119.857 120.400 -0.005 0.000 2.249 13 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 13 D C 1.623 177.925 176.300 0.004 0.000 0.962 13 D CA 0.985 54.987 54.000 0.004 0.000 0.860 13 D CB 0.184 40.985 40.800 0.002 0.000 0.955 13 D HN 0.414 nan 8.370 nan 0.000 0.505 14 E N -0.036 120.163 120.200 -0.001 0.000 2.562 14 E HA 0.216 4.566 4.350 -0.000 0.000 0.214 14 E C 0.890 177.497 176.600 0.011 0.000 0.979 14 E CA -0.263 56.141 56.400 0.007 0.000 1.002 14 E CB 1.233 30.938 29.700 0.009 0.000 1.048 14 E HN 0.003 nan 8.360 nan 0.000 0.488 15 G N 0.987 109.790 108.800 0.005 0.000 2.483 15 G HA2 0.177 4.137 3.960 -0.000 0.000 0.248 15 G HA3 0.177 4.137 3.960 -0.000 0.000 0.248 15 G C -0.133 174.773 174.900 0.011 0.000 1.248 15 G CA -0.075 45.031 45.100 0.011 0.000 0.838 15 G HN -0.118 nan 8.290 nan 0.000 0.566 16 T N 2.128 116.690 114.554 0.013 0.000 2.837 16 T HA 0.265 4.615 4.350 -0.000 0.000 0.285 16 T C 0.396 175.094 174.700 -0.003 0.000 0.984 16 T CA -0.212 61.891 62.100 0.006 0.000 1.049 16 T CB 1.115 69.987 68.868 0.007 0.000 0.947 16 T HN 0.523 nan 8.240 nan 0.000 0.472 17 Q N 2.355 122.152 119.800 -0.005 0.000 2.311 17 Q HA 0.327 4.667 4.340 -0.000 0.000 0.272 17 Q C -0.210 175.779 176.000 -0.018 0.000 1.012 17 Q CA 0.291 56.087 55.803 -0.011 0.000 0.891 17 Q CB 0.775 29.510 28.738 -0.005 0.000 1.201 17 Q HN 0.414 nan 8.270 nan 0.000 0.391 18 K N 2.244 122.626 120.400 -0.031 0.000 2.498 18 K HA 0.291 4.611 4.320 -0.000 0.000 0.254 18 K C -1.190 175.384 176.600 -0.044 0.000 0.933 18 K CA -0.539 55.724 56.287 -0.040 0.000 0.806 18 K CB 1.601 34.069 32.500 -0.052 0.000 1.301 18 K HN 0.547 nan 8.250 nan 0.000 0.432 19 N N 1.484 120.166 118.700 -0.031 0.000 2.445 19 N HA 0.165 4.905 4.740 -0.000 0.000 0.264 19 N C -1.238 174.253 175.510 -0.031 0.000 1.227 19 N CA -0.070 52.969 53.050 -0.019 0.000 0.963 19 N CB 0.665 39.149 38.487 -0.006 0.000 1.188 19 N HN 0.618 nan 8.380 nan 0.000 0.491 20 D N -1.109 119.287 120.400 -0.006 0.000 2.596 20 D HA 0.127 4.767 4.640 -0.000 0.000 0.262 20 D C 0.284 176.611 176.300 0.044 0.000 1.210 20 D CA -0.655 53.343 54.000 -0.003 0.000 0.873 20 D CB 1.225 42.003 40.800 -0.037 0.000 1.408 20 D HN 0.403 nan 8.370 nan 0.000 0.441 21 R N -0.388 120.148 120.500 0.061 0.000 2.119 21 R HA -0.194 4.146 4.340 -0.000 0.000 0.246 21 R C 1.880 178.237 176.300 0.096 0.000 1.146 21 R CA 2.818 58.968 56.100 0.084 0.000 0.962 21 R CB -0.644 29.721 30.300 0.108 0.000 0.863 21 R HN 0.670 nan 8.270 nan 0.000 0.442 22 T N -3.753 110.874 114.554 0.122 0.000 3.088 22 T HA 0.149 4.499 4.350 -0.000 0.000 0.259 22 T C 1.339 176.082 174.700 0.072 0.000 1.122 22 T CA 0.770 62.933 62.100 0.106 0.000 1.095 22 T CB 0.319 69.256 68.868 0.115 0.000 0.930 22 T HN 0.508 nan 8.240 nan 0.000 0.508 23 G N 0.318 109.162 108.800 0.073 0.000 2.159 23 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.256 23 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.256 23 G C 0.859 175.792 174.900 0.054 0.000 0.977 23 G CA 0.626 45.757 45.100 0.050 0.000 0.652 23 G HN 0.561 nan 8.290 nan 0.000 0.531 24 T N 0.144 114.751 114.554 0.089 0.000 2.978 24 T HA 0.428 4.778 4.350 -0.000 0.000 0.262 24 T C 1.645 176.406 174.700 0.101 0.000 1.063 24 T CA 1.684 63.841 62.100 0.095 0.000 1.140 24 T CB -0.090 68.853 68.868 0.125 0.000 0.886 24 T HN 2.202 nan 8.240 nan 0.000 0.470 25 G N 1.647 110.504 108.800 0.095 0.000 2.777 25 G HA2 0.089 4.049 3.960 -0.000 0.000 0.686 25 G HA3 0.089 4.049 3.960 -0.000 0.000 0.686 25 G C -0.222 174.679 174.900 0.001 0.000 1.177 25 G CA -0.535 44.584 45.100 0.032 0.000 0.775 25 G HN 0.797 nan 8.290 nan 0.000 0.613 26 T N -0.878 113.626 114.554 -0.083 0.000 2.883 26 T HA 0.768 5.118 4.350 -0.000 0.000 0.296 26 T C -0.216 174.440 174.700 -0.073 0.000 1.117 26 T CA -1.037 60.972 62.100 -0.151 0.000 1.006 26 T CB 2.062 70.720 68.868 -0.349 0.000 1.191 26 T HN 1.014 nan 8.240 nan 0.000 0.508 27 L N 2.038 123.233 121.223 -0.047 0.000 2.282 27 L HA 0.695 5.035 4.340 -0.000 0.000 0.288 27 L C 0.055 176.927 176.870 0.004 0.000 1.033 27 L CA -0.646 54.184 54.840 -0.017 0.000 0.807 27 L CB 1.672 43.725 42.059 -0.009 0.000 1.209 27 L HN 0.906 nan 8.230 nan 0.000 0.423 28 S N 4.549 120.260 115.700 0.018 0.000 2.541 28 S HA 0.774 5.244 4.470 -0.000 0.000 0.280 28 S C -0.744 173.898 174.600 0.070 0.000 1.112 28 S CA -0.645 57.591 58.200 0.060 0.000 0.925 28 S CB 1.461 64.687 63.200 0.045 0.000 1.067 28 S HN 0.499 nan 8.310 nan 0.000 0.479 29 I N 0.579 121.209 120.570 0.099 0.000 3.002 29 I HA 0.816 4.986 4.170 -0.000 0.000 0.310 29 I C -1.589 174.657 176.117 0.215 0.000 1.087 29 I CA -1.148 60.223 61.300 0.118 0.000 1.017 29 I CB 1.891 39.929 38.000 0.064 0.000 1.226 29 I HN 0.577 nan 8.210 nan 0.000 0.443 30 F N 2.503 122.474 119.950 0.036 0.000 2.507 30 F HA 0.762 5.288 4.527 -0.000 0.000 0.328 30 F C 0.221 176.043 175.800 0.036 0.000 1.136 30 F CA -0.344 57.676 58.000 0.034 0.000 0.930 30 F CB 1.389 40.403 39.000 0.023 0.000 1.166 30 F HN 0.956 nan 8.300 nan 0.000 0.436 31 G N 4.141 112.662 108.800 -0.466 0.000 3.292 31 G HA2 0.089 4.049 3.960 -0.000 0.000 0.636 31 G HA3 0.089 4.049 3.960 -0.000 0.000 0.636 31 G C -1.719 173.125 174.900 -0.095 0.000 1.069 31 G CA -0.302 44.545 45.100 -0.421 0.000 0.890 31 G HN 1.286 nan 8.290 nan 0.000 0.427 32 H N 0.685 119.637 119.070 -0.197 0.000 3.046 32 H HA 0.785 5.340 4.556 -0.000 0.000 0.361 32 H C -0.657 174.630 175.328 -0.067 0.000 1.235 32 H CA -0.376 55.642 56.048 -0.049 0.000 1.146 32 H CB 2.122 31.953 29.762 0.115 0.000 1.859 32 H HN 0.731 nan 8.280 nan 0.000 0.548 33 Q N 4.291 123.741 119.800 -0.584 0.000 2.315 33 Q HA 0.571 4.911 4.340 -0.000 0.000 0.273 33 Q C -1.604 174.202 176.000 -0.323 0.000 1.053 33 Q CA -0.973 54.641 55.803 -0.315 0.000 0.817 33 Q CB 1.824 30.399 28.738 -0.272 0.000 1.326 33 Q HN 0.736 nan 8.270 nan 0.000 0.423 34 M N 1.282 120.842 119.600 -0.066 0.000 2.575 34 M HA 0.668 5.148 4.480 -0.000 0.000 0.284 34 M C -1.530 174.623 176.300 -0.244 0.000 1.253 34 M CA -1.042 54.159 55.300 -0.165 0.000 0.861 34 M CB 2.755 35.303 32.600 -0.086 0.000 1.733 34 M HN 0.552 nan 8.290 nan 0.000 0.462 35 R N 1.386 121.636 120.500 -0.417 0.000 2.621 35 R HA 0.752 5.092 4.340 -0.000 0.000 0.292 35 R C -2.321 173.672 176.300 -0.511 0.000 0.969 35 R CA -0.416 55.493 56.100 -0.319 0.000 0.887 35 R CB 1.860 32.044 30.300 -0.193 0.000 1.180 35 R HN 0.787 nan 8.270 nan 0.000 0.450 36 F N 2.687 122.657 119.950 0.034 0.000 2.499 36 F HA 0.292 4.819 4.527 -0.000 0.000 0.333 36 F C 0.269 176.119 175.800 0.083 0.000 1.138 36 F CA -0.979 57.065 58.000 0.073 0.000 0.945 36 F CB 1.582 40.657 39.000 0.125 0.000 1.181 36 F HN 0.387 nan 8.300 nan 0.000 0.435 37 N N 4.097 122.904 118.700 0.179 0.000 2.405 37 N HA 0.138 4.878 4.740 -0.000 0.000 0.260 37 N C 0.688 176.303 175.510 0.176 0.000 1.152 37 N CA 0.173 53.310 53.050 0.145 0.000 0.948 37 N CB 0.796 39.338 38.487 0.091 0.000 1.111 37 N HN 0.760 nan 8.380 nan 0.000 0.485 38 L N 2.386 123.714 121.223 0.175 0.000 2.376 38 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 38 L C 1.990 178.965 176.870 0.175 0.000 1.133 38 L CA 0.581 55.530 54.840 0.182 0.000 0.816 38 L CB -0.128 42.013 42.059 0.137 0.000 0.933 38 L HN 0.555 nan 8.230 nan 0.000 0.449 39 Q N -0.108 119.770 119.800 0.129 0.000 2.291 39 Q HA -0.168 4.172 4.340 -0.000 0.000 0.205 39 Q C 1.092 177.161 176.000 0.115 0.000 0.970 39 Q CA 1.055 56.927 55.803 0.114 0.000 0.876 39 Q CB -0.074 28.714 28.738 0.085 0.000 0.935 39 Q HN 0.532 nan 8.270 nan 0.000 0.455 40 D N -0.128 120.343 120.400 0.119 0.000 2.347 40 D HA 0.131 4.770 4.640 -0.000 0.000 0.213 40 D C 0.743 177.114 176.300 0.118 0.000 0.985 40 D CA 0.831 54.895 54.000 0.107 0.000 0.879 40 D CB 0.574 41.435 40.800 0.102 0.000 0.919 40 D HN 0.274 nan 8.370 nan 0.000 0.526 41 G N -0.205 108.682 108.800 0.146 0.000 2.345 41 G HA2 0.069 4.029 3.960 -0.000 0.000 0.310 41 G HA3 0.069 4.029 3.960 -0.000 0.000 0.310 41 G C -1.625 173.381 174.900 0.176 0.000 1.476 41 G CA -1.168 44.023 45.100 0.152 0.000 0.978 41 G HN -0.007 nan 8.290 nan 0.000 0.656 42 F N 3.341 123.295 119.950 0.007 0.000 2.472 42 F HA 0.560 5.087 4.527 0.000 0.000 0.364 42 F C -1.350 174.397 175.800 -0.089 0.000 1.090 42 F CA -2.303 55.662 58.000 -0.058 0.000 1.188 42 F CB 1.467 40.369 39.000 -0.165 0.000 1.105 42 F HN 0.185 nan 8.300 nan 0.000 0.536 43 P HA 0.078 nan 4.420 nan 0.000 0.237 43 P C -0.956 175.944 177.300 -0.666 0.000 1.788 43 P CA -0.033 62.728 63.100 -0.566 0.000 1.061 43 P CB 0.293 31.563 31.700 -0.715 0.000 1.967 44 L N 3.603 124.569 121.223 -0.428 0.000 2.296 44 L HA 0.270 4.609 4.340 -0.000 0.000 0.286 44 L C -0.109 176.662 176.870 -0.164 0.000 1.023 44 L CA -0.795 53.839 54.840 -0.344 0.000 0.812 44 L CB 1.752 43.629 42.059 -0.304 0.000 1.223 44 L HN -0.117 nan 8.230 nan 0.000 0.421 45 V N 4.577 124.373 119.914 -0.198 0.000 2.644 45 V HA 0.008 4.127 4.120 -0.000 0.000 0.305 45 V C 1.494 177.657 176.094 0.115 0.000 1.053 45 V CA 1.218 63.446 62.300 -0.121 0.000 1.186 45 V CB 0.652 32.281 31.823 -0.323 0.000 0.895 45 V HN 1.028 nan 8.190 nan 0.000 0.490 46 T N -0.702 113.937 114.554 0.143 0.000 2.990 46 T HA -0.055 4.295 4.350 -0.000 0.000 0.250 46 T C 1.442 176.263 174.700 0.202 0.000 1.041 46 T CA 0.520 62.736 62.100 0.192 0.000 1.010 46 T CB -0.061 68.909 68.868 0.169 0.000 1.003 46 T HN 0.754 nan 8.240 nan 0.000 0.499 47 T N 0.448 115.096 114.554 0.156 0.000 3.160 47 T HA 0.207 4.556 4.350 -0.000 0.000 0.257 47 T C 0.410 175.159 174.700 0.081 0.000 1.147 47 T CA -0.133 62.028 62.100 0.101 0.000 1.064 47 T CB -0.609 68.269 68.868 0.018 0.000 0.949 47 T HN 0.812 nan 8.240 nan 0.000 0.526 48 K N -0.086 120.366 120.400 0.087 0.000 2.551 48 K HA 0.495 4.815 4.320 -0.000 0.000 0.269 48 K C -1.080 175.573 176.600 0.088 0.000 0.949 48 K CA -1.261 55.074 56.287 0.079 0.000 0.849 48 K CB 1.722 34.243 32.500 0.034 0.000 1.411 48 K HN -0.031 nan 8.250 nan 0.000 0.432 49 R N 1.896 122.447 120.500 0.086 0.000 2.370 49 R HA 0.195 4.535 4.340 -0.000 0.000 0.309 49 R C -1.045 175.361 176.300 0.177 0.000 1.059 49 R CA -0.294 55.881 56.100 0.124 0.000 0.981 49 R CB 0.245 30.590 30.300 0.074 0.000 0.972 49 R HN 0.696 nan 8.270 nan 0.000 0.437 50 C N 3.954 123.406 119.300 0.254 0.000 2.365 50 C HA 0.201 4.661 4.460 -0.000 0.000 0.351 50 C C 0.419 175.512 174.990 0.171 0.000 1.240 50 C CA -0.568 58.550 59.018 0.167 0.000 2.062 50 C CB 0.646 28.389 27.740 0.005 0.000 2.387 50 C HN 0.781 nan 8.230 nan 0.000 0.537 51 H N 3.929 123.032 119.070 0.055 0.000 3.109 51 H HA 0.061 4.617 4.556 -0.000 0.000 0.266 51 H C 0.798 176.048 175.328 -0.129 0.000 1.334 51 H CA -0.486 55.581 56.048 0.031 0.000 1.456 51 H CB 0.404 30.250 29.762 0.140 0.000 1.587 51 H HN 0.583 nan 8.280 nan 0.000 0.500 52 L N 4.202 125.299 121.223 -0.210 0.000 2.079 52 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 52 L C 2.610 179.339 176.870 -0.235 0.000 1.081 52 L CA 1.494 56.171 54.840 -0.271 0.000 0.752 52 L CB -0.984 40.957 42.059 -0.197 0.000 0.896 52 L HN 0.647 nan 8.230 nan 0.000 0.433 53 R N -0.484 119.829 120.500 -0.311 0.000 2.103 53 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 53 R C 2.350 178.565 176.300 -0.142 0.000 1.142 53 R CA 2.047 58.034 56.100 -0.189 0.000 0.960 53 R CB 0.057 30.084 30.300 -0.454 0.000 0.858 53 R HN 0.273 nan 8.270 nan 0.000 0.439 54 S N 0.393 115.951 115.700 -0.237 0.000 2.368 54 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 54 S C 1.897 176.456 174.600 -0.067 0.000 1.029 54 S CA 1.230 59.441 58.200 0.019 0.000 0.988 54 S CB -0.140 63.258 63.200 0.331 0.000 0.838 54 S HN 0.289 nan 8.310 nan 0.000 0.462 55 I N 1.299 121.668 120.570 -0.335 0.000 2.179 55 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 55 I C 2.038 178.017 176.117 -0.230 0.000 1.088 55 I CA 1.293 62.362 61.300 -0.386 0.000 1.357 55 I CB -0.364 37.289 38.000 -0.579 0.000 1.051 55 I HN 0.238 nan 8.210 nan 0.000 0.409 56 I N -0.400 120.047 120.570 -0.206 0.000 2.202 56 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 56 I C 2.609 178.661 176.117 -0.108 0.000 1.091 56 I CA 1.198 62.364 61.300 -0.222 0.000 1.368 56 I CB -0.639 37.243 38.000 -0.196 0.000 1.058 56 I HN 0.279 nan 8.210 nan 0.000 0.410 57 H N 0.441 119.547 119.070 0.059 0.000 2.387 57 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 57 H C 2.081 177.483 175.328 0.123 0.000 1.090 57 H CA 1.445 57.574 56.048 0.134 0.000 1.332 57 H CB -0.069 29.685 29.762 -0.014 0.000 1.386 57 H HN 0.440 nan 8.280 nan 0.000 0.516 58 E N 0.469 120.714 120.200 0.075 0.000 2.077 58 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 58 E C 2.212 178.603 176.600 -0.348 0.000 0.989 58 E CA 0.635 56.980 56.400 -0.092 0.000 0.800 58 E CB 0.011 29.661 29.700 -0.083 0.000 0.746 58 E HN 0.172 nan 8.360 nan 0.000 0.452 59 L N 0.900 121.997 121.223 -0.209 0.000 2.056 59 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 59 L C 2.162 179.068 176.870 0.060 0.000 1.078 59 L CA 1.422 56.206 54.840 -0.094 0.000 0.749 59 L CB -0.333 41.679 42.059 -0.079 0.000 0.901 59 L HN 0.191 nan 8.230 nan 0.000 0.433 60 L N -2.095 119.188 121.223 0.099 0.000 2.083 60 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 60 L C 2.369 179.302 176.870 0.104 0.000 1.083 60 L CA 1.466 56.405 54.840 0.165 0.000 0.752 60 L CB -0.791 41.413 42.059 0.242 0.000 0.899 60 L HN 0.521 nan 8.230 nan 0.000 0.433 61 W N 0.789 121.995 121.300 -0.156 0.000 2.358 61 W HA -0.213 4.447 4.660 -0.000 0.000 0.303 61 W C 2.228 178.697 176.519 -0.083 0.000 1.208 61 W CA 1.201 58.390 57.345 -0.260 0.000 1.274 61 W CB -0.345 29.052 29.460 -0.105 0.000 1.138 61 W HN -0.019 nan 8.180 nan 0.000 0.515 62 F N 0.575 120.476 119.950 -0.080 0.000 2.095 62 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 62 F C 2.299 178.027 175.800 -0.120 0.000 1.104 62 F CA 1.387 59.148 58.000 -0.399 0.000 1.232 62 F CB -1.556 37.071 39.000 -0.621 0.000 0.987 62 F HN -0.136 nan 8.300 nan 0.000 0.475 63 L N -0.684 120.742 121.223 0.339 0.000 2.275 63 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 63 L C 2.135 179.193 176.870 0.314 0.000 1.119 63 L CA 0.953 56.069 54.840 0.461 0.000 0.790 63 L CB -0.633 41.702 42.059 0.460 0.000 0.919 63 L HN 0.196 nan 8.230 nan 0.000 0.443 64 Q N -0.217 119.649 119.800 0.110 0.000 2.436 64 Q HA 0.007 4.347 4.340 -0.000 0.000 0.209 64 Q C 1.445 177.399 176.000 -0.076 0.000 0.965 64 Q CA 0.687 56.485 55.803 -0.009 0.000 0.910 64 Q CB 0.155 28.832 28.738 -0.102 0.000 0.980 64 Q HN 0.567 nan 8.270 nan 0.000 0.491 65 G N 1.492 110.242 108.800 -0.083 0.000 2.137 65 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 65 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 65 G C -0.477 174.284 174.900 -0.231 0.000 1.002 65 G CA 0.234 45.261 45.100 -0.122 0.000 0.702 65 G HN 0.335 nan 8.290 nan 0.000 0.515 66 D N 0.079 120.254 120.400 -0.375 0.000 2.210 66 D HA 0.626 5.266 4.640 -0.000 0.000 0.249 66 D C 1.513 177.407 176.300 -0.676 0.000 1.062 66 D CA 0.469 54.230 54.000 -0.399 0.000 0.891 66 D CB 1.133 41.764 40.800 -0.282 0.000 1.186 66 D HN 0.307 nan 8.370 nan 0.000 0.432 67 T N -0.088 114.280 114.554 -0.310 0.000 3.111 67 T HA 0.180 4.530 4.350 -0.000 0.000 0.284 67 T C 0.403 175.176 174.700 0.122 0.000 0.983 67 T CA -0.674 61.282 62.100 -0.240 0.000 0.900 67 T CB -0.167 68.570 68.868 -0.219 0.000 1.132 67 T HN 0.278 nan 8.240 nan 0.000 0.531 68 N N 1.895 120.737 118.700 0.237 0.000 2.443 68 N HA 0.305 5.045 4.740 -0.000 0.000 0.295 68 N C 0.994 176.719 175.510 0.358 0.000 1.076 68 N CA -0.567 52.624 53.050 0.234 0.000 0.919 68 N CB 1.779 40.349 38.487 0.139 0.000 1.176 68 N HN 0.442 nan 8.380 nan 0.000 0.487 69 I N 0.685 121.332 120.570 0.129 0.000 3.564 69 I HA 0.147 4.317 4.170 -0.000 0.000 0.294 69 I C 1.628 177.598 176.117 -0.245 0.000 1.289 69 I CA 0.051 61.270 61.300 -0.135 0.000 1.325 69 I CB -0.097 37.735 38.000 -0.280 0.000 1.039 69 I HN 0.369 nan 8.210 nan 0.000 0.474 70 A N 1.894 124.685 122.820 -0.048 0.000 1.917 70 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 70 A C 2.292 179.894 177.584 0.030 0.000 1.182 70 A CA 2.087 54.127 52.037 0.005 0.000 0.633 70 A CB -1.178 17.869 19.000 0.079 0.000 0.819 70 A HN 0.700 nan 8.150 nan 0.000 0.448 71 Y N 0.582 120.876 120.300 -0.010 0.000 2.165 71 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 71 Y C 1.939 177.755 175.900 -0.141 0.000 1.155 71 Y CA 1.965 60.059 58.100 -0.011 0.000 1.164 71 Y CB -0.333 38.208 38.460 0.134 0.000 0.978 71 Y HN 0.229 nan 8.280 nan 0.000 0.513 72 L N -0.827 120.197 121.223 -0.333 0.000 2.046 72 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 72 L C 2.470 179.203 176.870 -0.228 0.000 1.077 72 L CA 1.846 56.435 54.840 -0.418 0.000 0.747 72 L CB -0.864 40.915 42.059 -0.467 0.000 0.896 72 L HN 0.380 nan 8.230 nan 0.000 0.432 73 H N -0.373 118.562 119.070 -0.224 0.000 2.353 73 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 73 H C 2.165 177.372 175.328 -0.203 0.000 1.090 73 H CA 1.026 56.975 56.048 -0.165 0.000 1.327 73 H CB 0.242 29.951 29.762 -0.089 0.000 1.383 73 H HN 0.392 nan 8.280 nan 0.000 0.508 74 E N 0.571 120.707 120.200 -0.106 0.000 2.160 74 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 74 E C 0.813 177.236 176.600 -0.294 0.000 0.991 74 E CA 1.067 57.363 56.400 -0.174 0.000 0.810 74 E CB 0.006 29.599 29.700 -0.177 0.000 0.742 74 E HN 0.511 nan 8.360 nan 0.000 0.466 75 N N 0.600 119.018 118.700 -0.469 0.000 2.279 75 N HA 0.084 4.823 4.740 -0.000 0.000 0.226 75 N C -0.847 174.406 175.510 -0.429 0.000 1.126 75 N CA -0.119 52.566 53.050 -0.609 0.000 0.846 75 N CB 0.534 38.296 38.487 -1.208 0.000 1.050 75 N HN 0.028 nan 8.380 nan 0.000 0.502 76 N N 0.043 118.594 118.700 -0.249 0.000 2.740 76 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 76 N C -1.276 174.187 175.510 -0.079 0.000 1.062 76 N CA 0.523 53.487 53.050 -0.143 0.000 0.704 76 N CB -1.084 37.333 38.487 -0.117 0.000 0.968 76 N HN 0.029 nan 8.380 nan 0.000 0.547 77 V N 0.929 120.797 119.914 -0.076 0.000 2.409 77 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 77 V C 1.252 177.392 176.094 0.077 0.000 1.020 77 V CA -0.002 62.298 62.300 0.001 0.000 0.848 77 V CB 1.806 33.584 31.823 -0.074 0.000 0.990 77 V HN 0.404 nan 8.190 nan 0.000 0.430 78 T N 0.507 115.122 114.554 0.101 0.000 3.084 78 T HA 0.143 4.493 4.350 -0.000 0.000 0.270 78 T C 1.396 176.176 174.700 0.135 0.000 1.008 78 T CA 0.387 62.571 62.100 0.139 0.000 0.900 78 T CB -0.296 68.615 68.868 0.071 0.000 1.084 78 T HN 0.601 nan 8.240 nan 0.000 0.538 79 I N -3.285 117.347 120.570 0.104 0.000 2.700 79 I HA 0.183 4.353 4.170 -0.000 0.000 0.261 79 I C 1.527 177.656 176.117 0.020 0.000 1.219 79 I CA 0.779 62.095 61.300 0.026 0.000 1.463 79 I CB -0.454 37.523 38.000 -0.039 0.000 1.092 79 I HN 0.189 nan 8.210 nan 0.000 0.452 80 W N 1.268 122.689 121.300 0.201 0.000 3.127 80 W HA 0.183 4.843 4.660 -0.000 0.000 0.344 80 W C 1.501 178.240 176.519 0.368 0.000 1.151 80 W CA -0.445 57.106 57.345 0.344 0.000 1.765 80 W CB 0.221 29.771 29.460 0.150 0.000 1.085 80 W HN 0.036 nan 8.180 nan 0.000 0.596 81 D N 0.820 121.448 120.400 0.379 0.000 2.149 81 D HA -0.207 4.432 4.640 -0.000 0.000 0.198 81 D C 1.469 177.825 176.300 0.094 0.000 0.990 81 D CA 1.533 55.670 54.000 0.229 0.000 0.839 81 D CB -0.132 40.769 40.800 0.168 0.000 0.948 81 D HN 0.201 nan 8.370 nan 0.000 0.460 82 E N -0.930 119.187 120.200 -0.138 0.000 2.347 82 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 82 E C 1.386 177.608 176.600 -0.630 0.000 1.008 82 E CA 0.469 56.517 56.400 -0.587 0.000 0.852 82 E CB -0.057 28.927 29.700 -1.193 0.000 0.783 82 E HN 0.495 nan 8.360 nan 0.000 0.505 83 W N -0.021 121.403 121.300 0.207 0.000 3.103 83 W HA 0.476 5.136 4.660 -0.000 0.000 0.325 83 W C 0.477 177.117 176.519 0.201 0.000 1.170 83 W CA -0.361 57.124 57.345 0.233 0.000 1.712 83 W CB 0.100 29.791 29.460 0.384 0.000 1.068 83 W HN -0.084 nan 8.180 nan 0.000 0.592 84 A N 2.123 125.134 122.820 0.320 0.000 2.351 84 A HA 0.272 4.592 4.320 -0.000 0.000 0.257 84 A C 0.241 177.904 177.584 0.132 0.000 1.087 84 A CA -0.124 52.047 52.037 0.224 0.000 0.798 84 A CB 0.263 19.375 19.000 0.187 0.000 1.033 84 A HN 0.154 nan 8.150 nan 0.000 0.488 85 D N 0.530 120.993 120.400 0.105 0.000 2.440 85 D HA 0.222 4.862 4.640 -0.000 0.000 0.269 85 D C 0.690 177.025 176.300 0.059 0.000 1.249 85 D CA 0.007 54.049 54.000 0.071 0.000 1.055 85 D CB -0.008 40.827 40.800 0.058 0.000 1.104 85 D HN 0.489 nan 8.370 nan 0.000 0.561 86 E N -0.461 119.765 120.200 0.044 0.000 2.130 86 E HA -0.229 4.120 4.350 -0.000 0.000 0.196 86 E C 0.957 177.583 176.600 0.043 0.000 0.998 86 E CA 1.721 58.144 56.400 0.039 0.000 0.806 86 E CB -0.805 28.913 29.700 0.029 0.000 0.738 86 E HN 0.551 nan 8.360 nan 0.000 0.459 87 N N -0.286 118.440 118.700 0.043 0.000 2.383 87 N HA 0.200 4.940 4.740 -0.000 0.000 0.192 87 N C 0.579 176.120 175.510 0.051 0.000 1.141 87 N CA 0.438 53.513 53.050 0.043 0.000 0.851 87 N CB 0.841 39.349 38.487 0.035 0.000 0.976 87 N HN 0.313 nan 8.380 nan 0.000 0.465 88 G N 0.248 109.083 108.800 0.059 0.000 2.148 88 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 88 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 88 G C -0.619 174.326 174.900 0.076 0.000 0.981 88 G CA -0.136 44.999 45.100 0.058 0.000 0.670 88 G HN 0.300 nan 8.290 nan 0.000 0.528 89 D N -0.493 119.952 120.400 0.075 0.000 2.264 89 D HA 0.516 5.156 4.640 -0.000 0.000 0.249 89 D C 1.435 177.789 176.300 0.089 0.000 1.070 89 D CA -0.307 53.737 54.000 0.073 0.000 0.912 89 D CB 1.389 42.215 40.800 0.043 0.000 1.193 89 D HN 0.126 nan 8.370 nan 0.000 0.427 90 L N 0.899 122.164 121.223 0.071 0.000 2.766 90 L HA 0.247 4.587 4.340 -0.000 0.000 0.242 90 L C 1.207 178.076 176.870 -0.002 0.000 1.136 90 L CA 0.025 54.904 54.840 0.065 0.000 0.933 90 L CB 0.161 42.235 42.059 0.025 0.000 1.241 90 L HN 0.636 nan 8.230 nan 0.000 0.522 91 G N 1.539 110.323 108.800 -0.026 0.000 2.760 91 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.246 91 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.246 91 G C -2.561 172.265 174.900 -0.123 0.000 1.359 91 G CA -0.556 44.505 45.100 -0.064 0.000 0.861 91 G HN 0.005 nan 8.290 nan 0.000 0.541 92 P HA 0.329 nan 4.420 nan 0.000 0.226 92 P C 0.987 178.134 177.300 -0.255 0.000 1.783 92 P CA 0.493 63.481 63.100 -0.186 0.000 0.980 92 P CB -0.313 31.283 31.700 -0.173 0.000 1.967 93 V N -1.342 118.394 119.914 -0.296 0.000 3.781 93 V HA 0.101 4.220 4.120 -0.000 0.000 0.271 93 V C 1.611 177.427 176.094 -0.463 0.000 0.951 93 V CA -0.251 61.786 62.300 -0.439 0.000 0.896 93 V CB -1.121 30.438 31.823 -0.440 0.000 1.224 93 V HN 0.073 nan 8.190 nan 0.000 0.403 94 Y N 1.358 121.386 120.300 -0.453 0.000 2.024 94 Y HA -0.287 4.263 4.550 -0.000 0.000 0.257 94 Y C 2.760 178.151 175.900 -0.848 0.000 1.233 94 Y CA 2.904 60.552 58.100 -0.755 0.000 1.087 94 Y CB -1.732 35.932 38.460 -1.326 0.000 0.905 94 Y HN 0.757 nan 8.280 nan 0.000 0.503 95 G N -0.846 107.609 108.800 -0.574 0.000 2.440 95 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 95 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 95 G C 1.610 176.402 174.900 -0.180 0.000 1.154 95 G CA 1.402 46.251 45.100 -0.418 0.000 0.767 95 G HN 0.366 nan 8.290 nan 0.000 0.552 96 K N 0.257 120.539 120.400 -0.195 0.000 2.057 96 K HA -0.062 4.257 4.320 -0.000 0.000 0.207 96 K C 2.503 179.122 176.600 0.032 0.000 1.049 96 K CA 1.336 57.569 56.287 -0.090 0.000 0.931 96 K CB -0.252 32.168 32.500 -0.134 0.000 0.714 96 K HN 0.210 nan 8.250 nan 0.000 0.440 97 Q N -0.719 119.109 119.800 0.047 0.000 2.123 97 Q HA -0.103 4.237 4.340 -0.000 0.000 0.199 97 Q C 1.944 178.222 176.000 0.463 0.000 0.966 97 Q CA 1.174 57.122 55.803 0.242 0.000 0.845 97 Q CB -0.415 28.460 28.738 0.228 0.000 0.907 97 Q HN 0.422 nan 8.270 nan 0.000 0.439 98 W N 1.222 122.613 121.300 0.153 0.000 2.358 98 W HA -0.072 4.588 4.660 -0.000 0.000 0.303 98 W C 2.001 178.612 176.519 0.153 0.000 1.208 98 W CA 0.720 58.168 57.345 0.172 0.000 1.274 98 W CB -0.191 29.384 29.460 0.192 0.000 1.138 98 W HN 0.115 nan 8.180 nan 0.000 0.515 99 R N -1.128 119.578 120.500 0.343 0.000 2.282 99 R HA 0.329 4.669 4.340 -0.000 0.000 0.195 99 R C 0.458 176.850 176.300 0.153 0.000 0.909 99 R CA 0.855 57.077 56.100 0.203 0.000 1.039 99 R CB -0.123 30.236 30.300 0.097 0.000 1.015 99 R HN 0.003 nan 8.270 nan 0.000 0.513 100 A N 0.127 123.066 122.820 0.198 0.000 3.339 100 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 100 A C -1.060 176.742 177.584 0.362 0.000 0.974 100 A CA -0.666 51.517 52.037 0.242 0.000 1.050 100 A CB -0.217 18.835 19.000 0.088 0.000 1.271 100 A HN 0.301 nan 8.150 nan 0.000 0.565 101 W N 3.655 125.029 121.300 0.123 0.000 2.505 101 W HA 0.220 4.880 4.660 -0.000 0.000 0.332 101 W C -2.830 173.674 176.519 -0.025 0.000 1.434 101 W CA -1.196 56.184 57.345 0.058 0.000 1.320 101 W CB 0.663 30.145 29.460 0.037 0.000 1.363 101 W HN 0.317 nan 8.180 nan 0.000 0.565 102 P HA 0.052 nan 4.420 nan 0.000 0.281 102 P C 0.005 177.251 177.300 -0.090 0.000 1.252 102 P CA 0.206 63.122 63.100 -0.306 0.000 0.778 102 P CB 1.170 32.707 31.700 -0.272 0.000 0.895 103 T N 0.851 115.366 114.554 -0.065 0.000 2.902 103 T HA 0.356 4.706 4.350 -0.000 0.000 0.280 103 T C -1.675 173.021 174.700 -0.007 0.000 0.992 103 T CA -1.864 60.272 62.100 0.060 0.000 1.015 103 T CB 0.130 69.022 68.868 0.041 0.000 1.044 103 T HN 0.116 nan 8.240 nan 0.000 0.520 104 P HA -0.055 nan 4.420 nan 0.000 0.216 104 P C 0.623 177.918 177.300 -0.008 0.000 1.150 104 P CA 1.104 64.207 63.100 0.005 0.000 0.837 104 P CB -0.198 31.517 31.700 0.024 0.000 0.786 105 D N -2.046 118.352 120.400 -0.004 0.000 2.352 105 D HA 0.211 4.851 4.640 -0.000 0.000 0.236 105 D C 1.332 177.623 176.300 -0.016 0.000 1.148 105 D CA 0.304 54.300 54.000 -0.006 0.000 0.844 105 D CB -0.944 39.857 40.800 0.002 0.000 0.933 105 D HN 0.235 nan 8.370 nan 0.000 0.507 106 G N -0.027 108.748 108.800 -0.041 0.000 2.225 106 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.254 106 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.254 106 G C 0.526 175.379 174.900 -0.078 0.000 0.988 106 G CA -0.047 45.024 45.100 -0.049 0.000 0.625 106 G HN 0.475 nan 8.290 nan 0.000 0.527 107 R N 0.343 120.800 120.500 -0.071 0.000 2.707 107 R HA 0.591 4.931 4.340 -0.000 0.000 0.270 107 R C 0.102 176.275 176.300 -0.212 0.000 1.083 107 R CA -0.175 55.902 56.100 -0.039 0.000 1.182 107 R CB 0.347 30.650 30.300 0.005 0.000 1.084 107 R HN 0.429 nan 8.270 nan 0.000 0.528 108 H N 0.675 119.784 119.070 0.063 0.000 2.495 108 H HA 0.380 4.936 4.556 -0.000 0.000 0.348 108 H C -0.484 174.900 175.328 0.093 0.000 1.113 108 H CA -0.568 55.533 56.048 0.088 0.000 1.195 108 H CB 1.611 31.407 29.762 0.055 0.000 1.521 108 H HN 0.275 nan 8.280 nan 0.000 0.509 109 I N 2.296 122.996 120.570 0.217 0.000 2.406 109 I HA 0.021 4.191 4.170 -0.000 0.000 0.290 109 I C -0.070 176.142 176.117 0.158 0.000 0.999 109 I CA -0.650 60.733 61.300 0.137 0.000 1.124 109 I CB 1.756 39.785 38.000 0.049 0.000 1.289 109 I HN 0.442 nan 8.210 nan 0.000 0.441 110 D N 5.918 126.385 120.400 0.113 0.000 2.396 110 D HA 0.153 4.793 4.640 -0.000 0.000 0.225 110 D C 0.675 177.033 176.300 0.097 0.000 1.121 110 D CA -0.010 54.063 54.000 0.122 0.000 0.853 110 D CB 1.185 42.043 40.800 0.097 0.000 1.043 110 D HN 0.494 nan 8.370 nan 0.000 0.500 111 Q N 2.908 122.766 119.800 0.097 0.000 2.230 111 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 111 Q C 1.624 177.635 176.000 0.019 0.000 0.963 111 Q CA 0.569 56.376 55.803 0.006 0.000 0.866 111 Q CB 0.537 29.244 28.738 -0.052 0.000 0.931 111 Q HN 0.606 nan 8.270 nan 0.000 0.452 112 I N 0.420 121.064 120.570 0.124 0.000 2.252 112 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 112 I C 2.085 178.281 176.117 0.131 0.000 1.102 112 I CA 1.435 62.821 61.300 0.143 0.000 1.385 112 I CB -1.237 36.966 38.000 0.338 0.000 1.064 112 I HN 0.163 nan 8.210 nan 0.000 0.414 113 T N 0.676 115.359 114.554 0.216 0.000 2.788 113 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 113 T C 1.913 176.649 174.700 0.061 0.000 1.044 113 T CA 1.897 64.096 62.100 0.166 0.000 1.139 113 T CB -0.255 68.732 68.868 0.197 0.000 0.867 113 T HN 0.339 nan 8.240 nan 0.000 0.454 114 T N 1.782 116.357 114.554 0.035 0.000 2.684 114 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 114 T C 2.139 176.819 174.700 -0.033 0.000 1.036 114 T CA 0.960 63.054 62.100 -0.009 0.000 1.148 114 T CB -0.582 68.264 68.868 -0.036 0.000 0.863 114 T HN 0.132 nan 8.240 nan 0.000 0.436 115 V N 1.310 121.196 119.914 -0.047 0.000 2.343 115 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 115 V C 2.488 178.516 176.094 -0.109 0.000 1.051 115 V CA 1.446 63.699 62.300 -0.079 0.000 1.036 115 V CB -0.626 31.145 31.823 -0.085 0.000 0.654 115 V HN 0.423 nan 8.190 nan 0.000 0.451 116 L N 0.114 121.280 121.223 -0.096 0.000 2.012 116 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 116 L C 2.458 179.288 176.870 -0.066 0.000 1.073 116 L CA 1.715 56.496 54.840 -0.097 0.000 0.748 116 L CB -0.682 41.334 42.059 -0.071 0.000 0.891 116 L HN 0.396 nan 8.230 nan 0.000 0.431 117 N N -0.395 118.281 118.700 -0.039 0.000 2.188 117 N HA -0.182 4.557 4.740 -0.000 0.000 0.184 117 N C 1.858 177.346 175.510 -0.038 0.000 1.018 117 N CA 1.140 54.173 53.050 -0.029 0.000 0.858 117 N CB -0.192 38.287 38.487 -0.014 0.000 0.989 117 N HN 0.463 nan 8.380 nan 0.000 0.426 118 Q N 0.284 120.057 119.800 -0.045 0.000 2.079 118 Q HA 0.043 4.382 4.340 -0.000 0.000 0.200 118 Q C 2.143 178.112 176.000 -0.052 0.000 0.974 118 Q CA 0.742 56.519 55.803 -0.043 0.000 0.840 118 Q CB -0.080 28.634 28.738 -0.040 0.000 0.898 118 Q HN 0.329 nan 8.270 nan 0.000 0.430 119 L N 0.488 121.667 121.223 -0.075 0.000 2.141 119 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 119 L C 2.102 178.932 176.870 -0.067 0.000 1.094 119 L CA 1.190 55.979 54.840 -0.084 0.000 0.763 119 L CB -0.152 41.824 42.059 -0.139 0.000 0.908 119 L HN 0.121 nan 8.230 nan 0.000 0.437 120 K N -0.665 119.700 120.400 -0.059 0.000 2.305 120 K HA 0.005 4.325 4.320 -0.000 0.000 0.199 120 K C 1.345 177.924 176.600 -0.036 0.000 1.047 120 K CA 0.645 56.905 56.287 -0.045 0.000 0.976 120 K CB 0.170 32.646 32.500 -0.040 0.000 0.765 120 K HN 0.307 nan 8.250 nan 0.000 0.474 121 N N -0.125 118.554 118.700 -0.035 0.000 2.239 121 N HA -0.036 4.704 4.740 -0.000 0.000 0.208 121 N C -0.531 174.962 175.510 -0.029 0.000 1.200 121 N CA 0.453 53.486 53.050 -0.028 0.000 0.895 121 N CB 1.079 39.552 38.487 -0.023 0.000 1.085 121 N HN -0.000 nan 8.380 nan 0.000 0.500 122 D N 0.418 120.798 120.400 -0.033 0.000 3.118 122 D HA 0.150 4.789 4.640 -0.000 0.000 0.286 122 D C -1.913 174.363 176.300 -0.039 0.000 1.255 122 D CA -1.225 52.756 54.000 -0.032 0.000 0.748 122 D CB 0.860 41.644 40.800 -0.027 0.000 1.332 122 D HN -0.041 nan 8.370 nan 0.000 0.575 123 P HA -0.081 nan 4.420 nan 0.000 0.221 123 P C 0.461 177.712 177.300 -0.082 0.000 1.145 123 P CA 0.759 63.822 63.100 -0.062 0.000 0.795 123 P CB 0.511 32.171 31.700 -0.066 0.000 0.775 124 D N -0.323 120.033 120.400 -0.074 0.000 2.349 124 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 124 D C 0.850 177.122 176.300 -0.048 0.000 1.029 124 D CA 0.420 54.370 54.000 -0.084 0.000 0.879 124 D CB -0.210 40.553 40.800 -0.062 0.000 0.906 124 D HN 0.134 nan 8.370 nan 0.000 0.528 125 S N 0.352 116.035 115.700 -0.028 0.000 2.552 125 S HA 0.017 4.487 4.470 -0.000 0.000 0.289 125 S C 1.109 175.724 174.600 0.024 0.000 1.304 125 S CA -0.154 58.043 58.200 -0.005 0.000 1.063 125 S CB 0.647 63.843 63.200 -0.007 0.000 0.848 125 S HN 0.090 nan 8.310 nan 0.000 0.499 126 R N 2.695 123.217 120.500 0.036 0.000 2.388 126 R HA 0.207 4.547 4.340 -0.000 0.000 0.247 126 R C 0.692 177.022 176.300 0.051 0.000 0.931 126 R CA 0.123 56.264 56.100 0.068 0.000 1.082 126 R CB 0.196 30.534 30.300 0.062 0.000 1.135 126 R HN 0.539 nan 8.270 nan 0.000 0.525 127 R N 0.502 121.018 120.500 0.026 0.000 2.652 127 R HA 0.288 4.628 4.340 -0.000 0.000 0.372 127 R C -0.323 175.964 176.300 -0.020 0.000 1.104 127 R CA -0.107 55.993 56.100 -0.000 0.000 1.072 127 R CB 0.665 30.956 30.300 -0.015 0.000 1.367 127 R HN 0.047 nan 8.270 nan 0.000 0.577 128 I N 2.029 122.607 120.570 0.014 0.000 2.256 128 I HA 0.268 4.438 4.170 -0.000 0.000 0.294 128 I C -0.309 175.802 176.117 -0.010 0.000 1.127 128 I CA 0.002 61.317 61.300 0.026 0.000 1.247 128 I CB 0.265 38.329 38.000 0.106 0.000 1.460 128 I HN 0.004 nan 8.210 nan 0.000 0.511 129 I N 5.368 125.840 120.570 -0.163 0.000 2.730 129 I HA 0.484 4.654 4.170 -0.000 0.000 0.298 129 I C -0.664 175.128 176.117 -0.543 0.000 1.089 129 I CA -0.897 60.157 61.300 -0.410 0.000 1.041 129 I CB 2.859 40.578 38.000 -0.468 0.000 1.235 129 I HN 0.027 nan 8.210 nan 0.000 0.423 130 V N 3.505 122.875 119.914 -0.907 0.000 2.540 130 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 130 V C -0.448 175.165 176.094 -0.802 0.000 1.035 130 V CA -0.511 61.243 62.300 -0.911 0.000 0.873 130 V CB 1.860 32.844 31.823 -1.397 0.000 0.992 130 V HN 0.724 nan 8.190 nan 0.000 0.428 131 S N 2.880 118.368 115.700 -0.352 0.000 2.532 131 S HA 0.710 5.180 4.470 -0.000 0.000 0.299 131 S C 0.584 175.434 174.600 0.415 0.000 1.105 131 S CA 0.205 58.422 58.200 0.028 0.000 1.018 131 S CB 1.862 65.153 63.200 0.150 0.000 1.021 131 S HN 1.009 nan 8.310 nan 0.000 0.483 132 A N 4.506 127.654 122.820 0.546 0.000 2.308 132 A HA 0.236 4.556 4.320 -0.000 0.000 0.217 132 A C 0.529 178.343 177.584 0.383 0.000 1.216 132 A CA -0.421 51.911 52.037 0.492 0.000 0.864 132 A CB -0.029 19.224 19.000 0.420 0.000 0.902 132 A HN 0.858 nan 8.150 nan 0.000 0.499 133 W N 2.339 123.841 121.300 0.337 0.000 2.072 133 W HA 0.231 4.891 4.660 0.000 0.000 0.413 133 W C -0.621 176.029 176.519 0.218 0.000 0.865 133 W CA -0.574 56.905 57.345 0.224 0.000 1.579 133 W CB 0.084 29.690 29.460 0.242 0.000 1.720 133 W HN 0.218 nan 8.180 nan 0.000 0.301 134 N N 3.871 122.420 118.700 -0.253 0.000 2.500 134 N HA 0.048 4.788 4.740 -0.000 0.000 0.236 134 N C 0.801 176.028 175.510 -0.471 0.000 1.022 134 N CA -0.032 52.711 53.050 -0.512 0.000 0.935 134 N CB 1.288 39.151 38.487 -1.041 0.000 1.147 134 N HN 0.140 nan 8.380 nan 0.000 0.512 135 V N 3.160 122.924 119.914 -0.251 0.000 2.324 135 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 135 V C 2.157 178.133 176.094 -0.196 0.000 1.060 135 V CA 2.346 64.530 62.300 -0.195 0.000 1.042 135 V CB -0.773 31.075 31.823 0.041 0.000 0.650 135 V HN 0.754 nan 8.190 nan 0.000 0.450 136 G N -1.129 107.559 108.800 -0.188 0.000 2.679 136 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.212 136 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.212 136 G C 1.112 175.885 174.900 -0.210 0.000 1.137 136 G CA 0.364 45.365 45.100 -0.165 0.000 0.787 136 G HN 0.610 nan 8.290 nan 0.000 0.534 137 E N -0.556 119.470 120.200 -0.289 0.000 2.676 137 E HA 0.216 4.566 4.350 -0.000 0.000 0.222 137 E C 1.819 178.252 176.600 -0.277 0.000 0.968 137 E CA -0.315 55.923 56.400 -0.270 0.000 1.090 137 E CB 0.382 29.894 29.700 -0.314 0.000 1.066 137 E HN 0.300 nan 8.360 nan 0.000 0.496 138 L N 1.966 122.996 121.223 -0.321 0.000 2.079 138 L HA -0.226 4.113 4.340 -0.000 0.000 0.210 138 L C 2.081 178.827 176.870 -0.206 0.000 1.081 138 L CA 1.687 56.322 54.840 -0.342 0.000 0.752 138 L CB -0.468 41.350 42.059 -0.400 0.000 0.896 138 L HN 0.196 nan 8.230 nan 0.000 0.433 139 D N -0.384 119.927 120.400 -0.149 0.000 2.348 139 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 139 D C 1.550 177.803 176.300 -0.078 0.000 0.970 139 D CA 0.924 54.870 54.000 -0.090 0.000 0.889 139 D CB -0.170 40.590 40.800 -0.066 0.000 0.912 139 D HN 0.283 nan 8.370 nan 0.000 0.524 140 K N -0.800 119.538 120.400 -0.104 0.000 2.367 140 K HA 0.226 4.546 4.320 -0.000 0.000 0.194 140 K C 0.612 177.162 176.600 -0.082 0.000 1.027 140 K CA -0.094 56.143 56.287 -0.083 0.000 1.075 140 K CB 0.339 32.782 32.500 -0.096 0.000 0.845 140 K HN 0.159 nan 8.250 nan 0.000 0.529 141 M N 0.438 119.972 119.600 -0.110 0.000 2.211 141 M HA 0.161 4.640 4.480 -0.000 0.000 0.356 141 M C 1.203 177.491 176.300 -0.020 0.000 1.216 141 M CA -0.271 54.966 55.300 -0.105 0.000 1.134 141 M CB 1.417 33.907 32.600 -0.183 0.000 1.564 141 M HN 0.066 nan 8.290 nan 0.000 0.463 142 A N 3.387 126.228 122.820 0.036 0.000 1.933 142 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 142 A C 0.527 178.226 177.584 0.190 0.000 1.175 142 A CA 1.407 53.536 52.037 0.152 0.000 0.628 142 A CB 0.078 19.227 19.000 0.249 0.000 0.814 142 A HN 0.616 nan 8.150 nan 0.000 0.444 143 L N -2.003 119.295 121.223 0.125 0.000 2.455 143 L HA 0.660 5.000 4.340 -0.000 0.000 0.264 143 L C -0.039 176.852 176.870 0.036 0.000 0.968 143 L CA -0.268 54.648 54.840 0.128 0.000 0.827 143 L CB 1.542 43.687 42.059 0.144 0.000 1.317 143 L HN 0.229 nan 8.230 nan 0.000 0.407 144 A N 5.097 127.947 122.820 0.051 0.000 2.462 144 A HA 0.565 4.885 4.320 -0.000 0.000 0.243 144 A C -2.307 175.327 177.584 0.084 0.000 1.076 144 A CA -0.869 51.164 52.037 -0.008 0.000 0.773 144 A CB -0.716 18.346 19.000 0.104 0.000 1.010 144 A HN 0.587 nan 8.150 nan 0.000 0.493 145 P HA -0.005 nan 4.420 nan 0.000 0.260 145 P C 0.773 178.301 177.300 0.381 0.000 1.185 145 P CA 0.692 63.800 63.100 0.014 0.000 0.763 145 P CB 0.942 32.648 31.700 0.010 0.000 0.776 146 S N 3.786 119.735 115.700 0.416 0.000 2.356 146 S HA -0.086 4.384 4.470 -0.000 0.000 0.219 146 S C 0.575 175.426 174.600 0.419 0.000 1.036 146 S CA 0.225 58.669 58.200 0.407 0.000 0.965 146 S CB -0.789 62.660 63.200 0.415 0.000 0.864 146 S HN 0.646 nan 8.310 nan 0.000 0.471 147 H N -0.009 119.371 119.070 0.517 0.000 3.004 147 H HA 0.750 5.306 4.556 -0.000 0.000 0.267 147 H C 0.484 176.180 175.328 0.612 0.000 1.165 147 H CA 0.003 56.312 56.048 0.435 0.000 1.450 147 H CB 0.825 30.826 29.762 0.398 0.000 1.488 147 H HN 0.257 nan 8.280 nan 0.000 0.478 148 A N 3.739 126.889 122.820 0.550 0.000 2.140 148 A HA 0.230 4.550 4.320 -0.000 0.000 0.209 148 A C -0.119 177.877 177.584 0.687 0.000 1.181 148 A CA 0.106 52.507 52.037 0.607 0.000 0.824 148 A CB 0.178 19.488 19.000 0.518 0.000 0.879 148 A HN 0.618 nan 8.150 nan 0.000 0.480 149 F N 0.087 120.300 119.950 0.438 0.000 2.622 149 F HA 0.525 5.052 4.527 0.000 0.000 0.318 149 F C -1.777 174.215 175.800 0.321 0.000 1.135 149 F CA -1.769 56.405 58.000 0.289 0.000 1.015 149 F CB 1.264 40.359 39.000 0.159 0.000 1.275 149 F HN 0.178 nan 8.300 nan 0.000 0.457 150 F N 2.821 122.679 119.950 -0.154 0.000 2.626 150 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 150 F C -1.598 174.011 175.800 -0.319 0.000 1.088 150 F CA -0.954 56.955 58.000 -0.151 0.000 0.949 150 F CB 1.784 40.702 39.000 -0.137 0.000 1.322 150 F HN 0.579 nan 8.300 nan 0.000 0.461 151 Q N 1.690 121.424 119.800 -0.109 0.000 2.347 151 Q HA 0.578 4.918 4.340 -0.000 0.000 0.271 151 Q C -2.143 173.762 176.000 -0.159 0.000 1.064 151 Q CA -0.659 55.060 55.803 -0.140 0.000 0.800 151 Q CB 2.146 30.885 28.738 0.002 0.000 1.304 151 Q HN 0.702 nan 8.270 nan 0.000 0.438 152 F N 2.103 122.121 119.950 0.114 0.000 2.440 152 F HA 0.531 5.058 4.527 0.000 0.000 0.328 152 F C -0.610 175.307 175.800 0.195 0.000 1.070 152 F CA -0.446 57.649 58.000 0.158 0.000 1.011 152 F CB 1.232 40.297 39.000 0.108 0.000 1.226 152 F HN 0.505 nan 8.300 nan 0.000 0.491 153 Y N 0.799 121.246 120.300 0.245 0.000 2.479 153 Y HA 0.683 5.234 4.550 0.000 0.000 0.338 153 Y C -1.932 174.039 175.900 0.118 0.000 1.055 153 Y CA -1.070 57.111 58.100 0.134 0.000 1.023 153 Y CB 1.613 40.127 38.460 0.089 0.000 1.287 153 Y HN 0.325 nan 8.280 nan 0.000 0.447 154 V N 5.000 124.722 119.914 -0.319 0.000 2.487 154 V HA 0.938 5.058 4.120 -0.000 0.000 0.298 154 V C -0.714 175.106 176.094 -0.458 0.000 1.028 154 V CA -0.240 61.915 62.300 -0.243 0.000 0.860 154 V CB 1.120 32.861 31.823 -0.137 0.000 0.991 154 V HN 0.945 nan 8.190 nan 0.000 0.427 155 A N 2.886 125.570 122.820 -0.228 0.000 2.488 155 A HA 0.708 5.028 4.320 -0.000 0.000 0.298 155 A C -0.279 177.291 177.584 -0.024 0.000 1.044 155 A CA -0.488 51.463 52.037 -0.144 0.000 0.693 155 A CB 1.096 20.086 19.000 -0.017 0.000 1.272 155 A HN 0.860 nan 8.150 nan 0.000 0.402 156 D N 1.366 121.752 120.400 -0.022 0.000 2.751 156 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 156 D C 1.092 177.393 176.300 0.002 0.000 1.149 156 D CA 2.576 56.576 54.000 -0.000 0.000 0.682 156 D CB -1.359 39.454 40.800 0.021 0.000 1.068 156 D HN 2.210 nan 8.370 nan 0.000 0.429 157 G N -0.458 108.334 108.800 -0.012 0.000 2.155 157 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 157 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 157 G C 0.195 175.099 174.900 0.005 0.000 0.983 157 G CA 0.895 45.990 45.100 -0.007 0.000 0.676 157 G HN 0.497 nan 8.290 nan 0.000 0.528 158 K N -0.660 119.751 120.400 0.018 0.000 2.259 158 K HA 0.656 4.976 4.320 -0.000 0.000 0.252 158 K C -0.733 175.906 176.600 0.065 0.000 0.936 158 K CA -1.090 55.223 56.287 0.043 0.000 0.810 158 K CB 2.267 34.806 32.500 0.065 0.000 1.143 158 K HN 0.091 nan 8.250 nan 0.000 0.427 159 L N 1.780 123.050 121.223 0.078 0.000 2.264 159 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 159 L C -0.788 176.207 176.870 0.209 0.000 1.044 159 L CA 0.410 55.329 54.840 0.132 0.000 0.807 159 L CB 1.363 43.478 42.059 0.094 0.000 1.192 159 L HN 0.510 nan 8.230 nan 0.000 0.425 160 S N 3.327 119.207 115.700 0.298 0.000 2.689 160 S HA 0.747 5.217 4.470 -0.000 0.000 0.306 160 S C -1.328 173.473 174.600 0.335 0.000 1.104 160 S CA -0.593 57.783 58.200 0.293 0.000 0.973 160 S CB 1.711 65.066 63.200 0.257 0.000 1.121 160 S HN 0.839 nan 8.310 nan 0.000 0.523 161 C N 1.679 121.130 119.300 0.250 0.000 2.782 161 C HA 0.685 5.144 4.460 -0.000 0.000 0.328 161 C C -1.398 173.638 174.990 0.077 0.000 1.145 161 C CA -0.340 58.746 59.018 0.114 0.000 1.358 161 C CB 1.066 28.869 27.740 0.105 0.000 1.841 161 C HN 0.979 nan 8.230 nan 0.000 0.477 162 Q N 3.603 123.389 119.800 -0.023 0.000 2.340 162 Q HA 0.730 5.070 4.340 -0.000 0.000 0.268 162 Q C -1.678 174.304 176.000 -0.030 0.000 1.031 162 Q CA -0.638 55.106 55.803 -0.098 0.000 0.804 162 Q CB 1.814 30.496 28.738 -0.093 0.000 1.286 162 Q HN 0.798 nan 8.270 nan 0.000 0.448 163 L N 4.262 125.412 121.223 -0.122 0.000 2.307 163 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 163 L C -1.882 174.900 176.870 -0.147 0.000 1.023 163 L CA -0.488 54.307 54.840 -0.076 0.000 0.810 163 L CB 1.339 43.282 42.059 -0.193 0.000 1.231 163 L HN 0.715 nan 8.230 nan 0.000 0.423 164 Y N 4.087 124.347 120.300 -0.067 0.000 2.353 164 Y HA 0.443 4.992 4.550 -0.000 0.000 0.340 164 Y C -0.346 175.500 175.900 -0.090 0.000 0.972 164 Y CA -0.098 57.905 58.100 -0.162 0.000 1.157 164 Y CB 0.908 39.313 38.460 -0.091 0.000 1.157 164 Y HN 0.730 nan 8.280 nan 0.000 0.495 165 Q N 6.556 125.960 119.800 -0.660 0.000 2.372 165 Q HA 0.254 4.594 4.340 -0.000 0.000 0.259 165 Q C 0.848 176.599 176.000 -0.415 0.000 0.993 165 Q CA -0.689 54.956 55.803 -0.263 0.000 0.854 165 Q CB 0.825 29.525 28.738 -0.064 0.000 1.231 165 Q HN 0.956 nan 8.270 nan 0.000 0.462 166 R N 1.396 121.834 120.500 -0.103 0.000 2.148 166 R HA 0.058 4.398 4.340 -0.000 0.000 0.227 166 R C 0.216 176.573 176.300 0.094 0.000 1.103 166 R CA 0.834 56.938 56.100 0.007 0.000 0.983 166 R CB 0.281 30.651 30.300 0.116 0.000 0.874 166 R HN 0.290 nan 8.270 nan 0.000 0.451 167 S N -0.718 115.079 115.700 0.162 0.000 2.603 167 S HA 0.403 4.873 4.470 -0.000 0.000 0.274 167 S C -1.769 172.983 174.600 0.253 0.000 1.168 167 S CA -0.831 57.532 58.200 0.271 0.000 0.963 167 S CB 1.855 65.249 63.200 0.322 0.000 1.078 167 S HN 0.347 nan 8.310 nan 0.000 0.477 168 C N 4.821 124.188 119.300 0.111 0.000 2.442 168 C HA 0.568 5.028 4.460 -0.000 0.000 0.335 168 C C -0.784 173.952 174.990 -0.423 0.000 1.134 168 C CA -0.644 58.392 59.018 0.029 0.000 1.344 168 C CB 0.419 28.319 27.740 0.267 0.000 1.956 168 C HN 0.945 nan 8.230 nan 0.000 0.438 169 D N 4.432 124.771 120.400 -0.102 0.000 2.374 169 D HA 0.126 4.766 4.640 -0.000 0.000 0.240 169 D C 1.112 177.461 176.300 0.082 0.000 1.229 169 D CA 0.175 54.203 54.000 0.047 0.000 0.895 169 D CB 1.367 42.391 40.800 0.373 0.000 1.046 169 D HN 0.472 nan 8.370 nan 0.000 0.498 170 V N 4.674 124.609 119.914 0.035 0.000 2.343 170 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 170 V C 1.952 178.177 176.094 0.217 0.000 1.051 170 V CA 1.341 63.684 62.300 0.071 0.000 1.036 170 V CB -0.671 31.137 31.823 -0.025 0.000 0.654 170 V HN 0.558 nan 8.190 nan 0.000 0.451 171 F N -0.467 119.586 119.950 0.172 0.000 2.149 171 F HA 0.021 4.548 4.527 -0.000 0.000 0.294 171 F C 1.956 177.804 175.800 0.079 0.000 1.095 171 F CA 1.564 59.654 58.000 0.150 0.000 1.276 171 F CB 0.082 39.129 39.000 0.077 0.000 1.023 171 F HN -0.031 nan 8.300 nan 0.000 0.480 172 L N -1.119 120.200 121.223 0.161 0.000 2.221 172 L HA 0.151 4.491 4.340 -0.000 0.000 0.202 172 L C 2.575 179.365 176.870 -0.134 0.000 1.074 172 L CA 1.018 55.834 54.840 -0.041 0.000 0.795 172 L CB -1.096 40.989 42.059 0.044 0.000 0.960 172 L HN 0.257 nan 8.230 nan 0.000 0.458 173 G N -0.146 108.651 108.800 -0.004 0.000 2.408 173 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.213 173 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.213 173 G C 1.475 176.403 174.900 0.046 0.000 1.177 173 G CA 0.190 45.291 45.100 0.001 0.000 0.802 173 G HN 0.116 nan 8.290 nan 0.000 0.533 174 L N 1.833 123.079 121.223 0.039 0.000 2.042 174 L HA 0.062 4.402 4.340 -0.000 0.000 0.210 174 L C 0.006 176.809 176.870 -0.111 0.000 1.076 174 L CA 1.820 56.645 54.840 -0.025 0.000 0.749 174 L CB -0.945 41.084 42.059 -0.049 0.000 0.893 174 L HN 0.094 nan 8.230 nan 0.000 0.432 175 P HA -0.191 nan 4.420 nan 0.000 0.216 175 P C 1.562 178.822 177.300 -0.066 0.000 1.153 175 P CA 1.622 64.561 63.100 -0.267 0.000 0.858 175 P CB -0.161 31.376 31.700 -0.272 0.000 0.789 176 F N -0.155 119.684 119.950 -0.185 0.000 2.102 176 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 176 F C 2.029 177.761 175.800 -0.114 0.000 1.105 176 F CA 1.434 59.356 58.000 -0.130 0.000 1.239 176 F CB -1.713 37.244 39.000 -0.072 0.000 0.991 176 F HN -0.050 nan 8.300 nan 0.000 0.474 177 N N 0.186 118.961 118.700 0.125 0.000 2.120 177 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 177 N C 1.928 177.472 175.510 0.057 0.000 1.024 177 N CA 1.299 54.420 53.050 0.117 0.000 0.852 177 N CB -0.237 38.368 38.487 0.197 0.000 1.003 177 N HN 0.168 nan 8.380 nan 0.000 0.424 178 I N 1.010 121.525 120.570 -0.093 0.000 2.179 178 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 178 I C 2.453 178.293 176.117 -0.461 0.000 1.088 178 I CA 0.973 62.122 61.300 -0.252 0.000 1.357 178 I CB -0.352 37.389 38.000 -0.431 0.000 1.051 178 I HN 0.181 nan 8.210 nan 0.000 0.409 179 A N -0.433 122.131 122.820 -0.426 0.000 1.933 179 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 179 A C 2.478 179.889 177.584 -0.288 0.000 1.175 179 A CA 2.160 53.919 52.037 -0.464 0.000 0.628 179 A CB -0.792 17.995 19.000 -0.354 0.000 0.814 179 A HN 0.397 nan 8.150 nan 0.000 0.444 180 S N -1.731 113.823 115.700 -0.245 0.000 2.356 180 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 180 S C 1.903 176.292 174.600 -0.352 0.000 1.032 180 S CA 1.660 59.711 58.200 -0.248 0.000 1.005 180 S CB -0.497 62.594 63.200 -0.181 0.000 0.867 180 S HN 0.617 nan 8.310 nan 0.000 0.449 181 Y N 1.412 121.466 120.300 -0.409 0.000 2.314 181 Y HA 0.169 4.719 4.550 0.000 0.000 0.293 181 Y C 2.602 178.143 175.900 -0.598 0.000 1.129 181 Y CA 0.687 58.459 58.100 -0.545 0.000 1.201 181 Y CB -0.587 37.409 38.460 -0.774 0.000 0.999 181 Y HN 0.367 nan 8.280 nan 0.000 0.541 182 A N -0.246 122.237 122.820 -0.562 0.000 1.902 182 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 182 A C 2.135 179.782 177.584 0.105 0.000 1.181 182 A CA 1.589 53.444 52.037 -0.303 0.000 0.623 182 A CB -1.017 17.678 19.000 -0.510 0.000 0.818 182 A HN 0.409 nan 8.150 nan 0.000 0.443 183 L N -0.858 120.417 121.223 0.087 0.000 2.046 183 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 183 L C 2.296 179.138 176.870 -0.047 0.000 1.077 183 L CA 1.939 56.790 54.840 0.019 0.000 0.747 183 L CB -0.574 41.359 42.059 -0.210 0.000 0.896 183 L HN 0.395 nan 8.230 nan 0.000 0.432 184 L N -1.489 119.672 121.223 -0.102 0.000 2.083 184 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 184 L C 2.329 179.235 176.870 0.060 0.000 1.083 184 L CA 1.595 56.401 54.840 -0.056 0.000 0.752 184 L CB -0.541 41.453 42.059 -0.108 0.000 0.899 184 L HN 0.094 nan 8.230 nan 0.000 0.433 185 V N -0.691 119.294 119.914 0.118 0.000 2.343 185 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 185 V C 2.554 178.687 176.094 0.064 0.000 1.051 185 V CA 1.878 64.283 62.300 0.176 0.000 1.036 185 V CB -0.929 30.994 31.823 0.168 0.000 0.654 185 V HN 0.557 nan 8.190 nan 0.000 0.451 186 H N -0.638 118.467 119.070 0.059 0.000 2.353 186 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 186 H C 2.389 177.723 175.328 0.010 0.000 1.090 186 H CA 2.133 58.210 56.048 0.048 0.000 1.327 186 H CB -0.090 29.702 29.762 0.049 0.000 1.383 186 H HN 0.379 nan 8.280 nan 0.000 0.508 187 M N -0.586 119.045 119.600 0.052 0.000 2.086 187 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 187 M C 2.500 178.783 176.300 -0.029 0.000 1.067 187 M CA 1.296 56.538 55.300 -0.096 0.000 1.116 187 M CB -0.090 32.284 32.600 -0.378 0.000 1.348 187 M HN 0.137 nan 8.290 nan 0.000 0.407 188 M N -0.008 119.560 119.600 -0.054 0.000 2.117 188 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 188 M C 2.503 178.755 176.300 -0.080 0.000 1.065 188 M CA 1.751 56.982 55.300 -0.115 0.000 1.114 188 M CB -1.169 31.282 32.600 -0.248 0.000 1.361 188 M HN 0.366 nan 8.290 nan 0.000 0.408 189 A N -0.452 122.347 122.820 -0.036 0.000 1.933 189 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 189 A C 2.105 179.691 177.584 0.003 0.000 1.175 189 A CA 1.862 53.886 52.037 -0.022 0.000 0.628 189 A CB -0.794 18.192 19.000 -0.024 0.000 0.814 189 A HN 0.625 nan 8.150 nan 0.000 0.444 190 Q N -1.109 118.716 119.800 0.042 0.000 2.079 190 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 190 Q C 2.070 178.097 176.000 0.045 0.000 0.974 190 Q CA 1.418 57.260 55.803 0.065 0.000 0.840 190 Q CB -0.154 28.663 28.738 0.131 0.000 0.898 190 Q HN 0.599 nan 8.270 nan 0.000 0.430 191 Q N -0.575 119.253 119.800 0.047 0.000 2.226 191 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 191 Q C 1.689 177.675 176.000 -0.023 0.000 0.975 191 Q CA 0.990 56.801 55.803 0.013 0.000 0.866 191 Q CB -0.044 28.694 28.738 -0.000 0.000 0.915 191 Q HN 0.445 nan 8.270 nan 0.000 0.440 192 C N 0.635 119.913 119.300 -0.036 0.000 2.855 192 C HA 0.129 4.589 4.460 -0.000 0.000 0.279 192 C C 0.222 175.193 174.990 -0.031 0.000 1.270 192 C CA -0.721 58.269 59.018 -0.047 0.000 1.702 192 C CB -0.550 27.145 27.740 -0.075 0.000 1.949 192 C HN 0.472 nan 8.230 nan 0.000 0.618 193 D N 1.149 121.539 120.400 -0.017 0.000 2.723 193 D HA -0.148 4.491 4.640 -0.000 0.000 0.236 193 D C -0.335 175.959 176.300 -0.010 0.000 1.138 193 D CA 0.815 54.809 54.000 -0.010 0.000 0.676 193 D CB -0.746 40.046 40.800 -0.013 0.000 1.069 193 D HN 0.486 nan 8.370 nan 0.000 0.430 194 L N 0.007 121.223 121.223 -0.010 0.000 2.303 194 L HA 0.388 4.727 4.340 -0.000 0.000 0.266 194 L C 1.012 177.883 176.870 0.001 0.000 1.011 194 L CA -0.931 53.904 54.840 -0.007 0.000 0.818 194 L CB 1.600 43.651 42.059 -0.014 0.000 1.326 194 L HN -0.195 nan 8.230 nan 0.000 0.435 195 E N 0.792 120.995 120.200 0.006 0.000 2.349 195 E HA 0.286 4.636 4.350 -0.000 0.000 0.262 195 E C -0.794 175.805 176.600 -0.001 0.000 1.088 195 E CA -0.392 56.014 56.400 0.010 0.000 0.899 195 E CB 2.092 31.803 29.700 0.020 0.000 1.044 195 E HN 0.341 nan 8.360 nan 0.000 0.420 196 V N -0.808 119.088 119.914 -0.029 0.000 2.607 196 V HA 0.669 4.789 4.120 -0.000 0.000 0.289 196 V C 0.606 176.711 176.094 0.019 0.000 1.053 196 V CA -0.075 62.189 62.300 -0.059 0.000 0.996 196 V CB 1.136 32.804 31.823 -0.258 0.000 0.995 196 V HN 0.714 nan 8.190 nan 0.000 0.476 197 G N 2.767 111.608 108.800 0.067 0.000 3.374 197 G HA2 0.368 4.328 3.960 -0.000 0.000 0.200 197 G HA3 0.368 4.328 3.960 -0.000 0.000 0.200 197 G C -0.625 174.350 174.900 0.124 0.000 1.801 197 G CA -0.254 44.907 45.100 0.102 0.000 0.842 197 G HN 0.699 nan 8.290 nan 0.000 0.688 198 D N -0.344 120.146 120.400 0.150 0.000 2.198 198 D HA 0.471 5.111 4.640 -0.000 0.000 0.247 198 D C -1.458 174.992 176.300 0.249 0.000 1.010 198 D CA -0.306 53.794 54.000 0.167 0.000 0.880 198 D CB 2.370 43.225 40.800 0.092 0.000 1.209 198 D HN 0.032 nan 8.370 nan 0.000 0.451 199 F N 2.008 122.052 119.950 0.157 0.000 2.411 199 F HA 0.382 4.909 4.527 0.000 0.000 0.352 199 F C -0.980 174.953 175.800 0.221 0.000 1.123 199 F CA -0.890 57.214 58.000 0.172 0.000 1.044 199 F CB 0.946 40.047 39.000 0.168 0.000 1.135 199 F HN -0.027 nan 8.300 nan 0.000 0.461 200 V N 7.122 126.731 119.914 -0.509 0.000 2.347 200 V HA 0.148 4.268 4.120 -0.000 0.000 0.280 200 V C -1.003 174.697 176.094 -0.656 0.000 1.021 200 V CA -0.737 61.310 62.300 -0.421 0.000 0.847 200 V CB 1.030 32.706 31.823 -0.246 0.000 0.990 200 V HN 0.824 nan 8.190 nan 0.000 0.444 201 W N 4.761 125.697 121.300 -0.606 0.000 2.391 201 W HA 0.642 5.301 4.660 -0.001 0.000 0.311 201 W C -0.144 176.231 176.519 -0.240 0.000 1.087 201 W CA -0.100 56.992 57.345 -0.421 0.000 1.209 201 W CB 1.575 30.960 29.460 -0.126 0.000 1.273 201 W HN 0.517 nan 8.180 nan 0.000 0.482 202 T N 5.068 119.054 114.554 -0.947 0.000 2.812 202 T HA 0.612 4.962 4.350 -0.000 0.000 0.282 202 T C -0.097 173.659 174.700 -1.572 0.000 0.990 202 T CA -0.483 61.059 62.100 -0.931 0.000 0.960 202 T CB 1.317 69.897 68.868 -0.480 0.000 0.948 202 T HN 0.598 nan 8.240 nan 0.000 0.438 203 G N 0.941 108.902 108.800 -1.398 0.000 2.453 203 G HA2 0.635 4.595 3.960 -0.000 0.000 0.323 203 G HA3 0.635 4.595 3.960 -0.000 0.000 0.323 203 G C 0.447 174.927 174.900 -0.701 0.000 1.198 203 G CA -0.552 43.866 45.100 -1.137 0.000 0.959 203 G HN 0.804 nan 8.290 nan 0.000 0.482 204 G N -0.373 108.097 108.800 -0.550 0.000 2.964 204 G HA2 0.205 4.165 3.960 -0.000 0.000 0.191 204 G HA3 0.205 4.165 3.960 -0.000 0.000 0.191 204 G C -0.162 174.797 174.900 0.098 0.000 1.978 204 G CA 0.034 44.970 45.100 -0.274 0.000 0.861 204 G HN 0.572 nan 8.290 nan 0.000 0.584 205 D N 1.357 121.961 120.400 0.340 0.000 2.344 205 D HA 0.290 4.930 4.640 -0.000 0.000 0.253 205 D C -0.564 175.917 176.300 0.301 0.000 1.255 205 D CA 0.221 54.445 54.000 0.374 0.000 0.894 205 D CB 0.258 41.247 40.800 0.315 0.000 1.067 205 D HN -0.019 nan 8.370 nan 0.000 0.492 206 T N 5.808 120.492 114.554 0.217 0.000 2.772 206 T HA 0.332 4.682 4.350 -0.000 0.000 0.288 206 T C -0.175 174.559 174.700 0.058 0.000 0.994 206 T CA -0.727 61.430 62.100 0.094 0.000 0.951 206 T CB 0.768 69.727 68.868 0.151 0.000 0.933 206 T HN 0.438 nan 8.240 nan 0.000 0.447 207 H N 1.667 120.745 119.070 0.013 0.000 2.985 207 H HA 0.733 5.289 4.556 -0.000 0.000 0.360 207 H C -1.845 173.436 175.328 -0.078 0.000 1.221 207 H CA -1.337 54.665 56.048 -0.077 0.000 1.121 207 H CB 1.550 31.197 29.762 -0.191 0.000 1.854 207 H HN 0.335 nan 8.280 nan 0.000 0.551 208 L N 1.934 123.173 121.223 0.028 0.000 2.349 208 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 208 L C -1.287 175.574 176.870 -0.015 0.000 0.996 208 L CA -0.704 54.169 54.840 0.055 0.000 0.825 208 L CB 0.849 42.928 42.059 0.032 0.000 1.243 208 L HN 0.544 nan 8.230 nan 0.000 0.412 209 Y N 1.930 122.235 120.300 0.008 0.000 2.397 209 Y HA 0.076 4.627 4.550 0.000 0.000 0.335 209 Y C 1.876 177.683 175.900 -0.154 0.000 1.213 209 Y CA 1.016 59.025 58.100 -0.152 0.000 1.391 209 Y CB 1.189 39.385 38.460 -0.440 0.000 1.293 209 Y HN 0.802 nan 8.280 nan 0.000 0.557 210 S N 0.508 116.248 115.700 0.067 0.000 2.400 210 S HA -0.228 4.242 4.470 -0.000 0.000 0.232 210 S C 1.062 175.673 174.600 0.018 0.000 1.025 210 S CA 1.407 59.625 58.200 0.031 0.000 0.993 210 S CB -0.445 62.774 63.200 0.032 0.000 0.808 210 S HN 0.824 nan 8.310 nan 0.000 0.478 211 N N 0.617 119.312 118.700 -0.008 0.000 2.322 211 N HA 0.030 4.770 4.740 -0.000 0.000 0.216 211 N C 0.196 175.763 175.510 0.094 0.000 1.144 211 N CA -0.010 53.047 53.050 0.011 0.000 0.830 211 N CB -1.037 37.448 38.487 -0.003 0.000 1.034 211 N HN 0.707 nan 8.380 nan 0.000 0.484 212 H N -0.857 118.178 119.070 -0.059 0.000 2.785 212 H HA 0.298 4.854 4.556 -0.000 0.000 0.268 212 H C 0.981 176.166 175.328 -0.238 0.000 1.153 212 H CA -0.488 55.427 56.048 -0.221 0.000 1.111 212 H CB 0.674 30.322 29.762 -0.190 0.000 1.633 212 H HN 0.037 nan 8.280 nan 0.000 0.576 213 M N 0.414 120.001 119.600 -0.021 0.000 2.156 213 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 213 M C 1.222 177.502 176.300 -0.033 0.000 1.067 213 M CA 1.171 56.434 55.300 -0.060 0.000 1.131 213 M CB -0.363 32.255 32.600 0.031 0.000 1.368 213 M HN 0.288 nan 8.290 nan 0.000 0.416 214 D N 0.355 120.765 120.400 0.017 0.000 2.117 214 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 214 D C 2.096 178.383 176.300 -0.022 0.000 0.987 214 D CA 1.204 55.233 54.000 0.048 0.000 0.829 214 D CB -0.197 40.615 40.800 0.020 0.000 0.961 214 D HN 0.339 nan 8.370 nan 0.000 0.460 215 Q N -0.128 119.572 119.800 -0.166 0.000 2.119 215 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 215 Q C 2.211 178.115 176.000 -0.159 0.000 0.972 215 Q CA 1.299 56.946 55.803 -0.261 0.000 0.847 215 Q CB -0.496 27.784 28.738 -0.763 0.000 0.903 215 Q HN 0.180 nan 8.270 nan 0.000 0.433 216 T N -0.042 114.380 114.554 -0.220 0.000 2.777 216 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 216 T C 1.358 176.005 174.700 -0.088 0.000 1.040 216 T CA 1.277 63.319 62.100 -0.097 0.000 1.141 216 T CB -0.248 68.500 68.868 -0.200 0.000 0.868 216 T HN 0.352 nan 8.240 nan 0.000 0.444 217 H N 0.465 119.538 119.070 0.005 0.000 2.389 217 H HA 0.044 4.600 4.556 -0.000 0.000 0.299 217 H C 2.269 177.606 175.328 0.014 0.000 1.081 217 H CA 0.979 57.031 56.048 0.007 0.000 1.345 217 H CB -0.576 29.185 29.762 -0.003 0.000 1.393 217 H HN 0.194 nan 8.280 nan 0.000 0.520 218 L N 1.177 122.473 121.223 0.120 0.000 1.994 218 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 218 L C 2.551 179.462 176.870 0.068 0.000 1.071 218 L CA 1.841 56.729 54.840 0.080 0.000 0.745 218 L CB -0.729 41.369 42.059 0.065 0.000 0.892 218 L HN 0.156 nan 8.230 nan 0.000 0.431 219 Q N -0.840 119.020 119.800 0.101 0.000 2.167 219 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 219 Q C 2.182 178.210 176.000 0.047 0.000 0.970 219 Q CA 1.492 57.351 55.803 0.093 0.000 0.855 219 Q CB -0.182 28.681 28.738 0.209 0.000 0.911 219 Q HN 0.627 nan 8.270 nan 0.000 0.438 220 L N 0.660 121.916 121.223 0.055 0.000 2.456 220 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 220 L C 2.169 179.054 176.870 0.025 0.000 1.148 220 L CA 1.024 55.885 54.840 0.036 0.000 0.825 220 L CB -0.218 41.866 42.059 0.042 0.000 0.937 220 L HN 0.316 nan 8.230 nan 0.000 0.450 221 S N -1.375 114.337 115.700 0.019 0.000 2.558 221 S HA 0.069 4.538 4.470 -0.000 0.000 0.217 221 S C 0.914 175.494 174.600 -0.034 0.000 0.975 221 S CA -0.343 57.860 58.200 0.005 0.000 0.912 221 S CB 0.005 63.214 63.200 0.016 0.000 0.776 221 S HN 0.298 nan 8.310 nan 0.000 0.526 222 R N 1.571 122.014 120.500 -0.096 0.000 2.457 222 R HA 0.414 4.754 4.340 -0.000 0.000 0.284 222 R C -0.465 175.757 176.300 -0.131 0.000 1.024 222 R CA -0.543 55.414 56.100 -0.237 0.000 1.025 222 R CB 0.548 30.510 30.300 -0.563 0.000 1.063 222 R HN 0.222 nan 8.270 nan 0.000 0.493 223 E N 3.086 123.264 120.200 -0.037 0.000 2.259 223 E HA 0.192 4.542 4.350 -0.000 0.000 0.281 223 E C -2.224 174.465 176.600 0.148 0.000 1.027 223 E CA -2.199 54.243 56.400 0.070 0.000 0.838 223 E CB 1.075 30.838 29.700 0.105 0.000 1.066 223 E HN 0.272 nan 8.360 nan 0.000 0.401 224 P HA 0.042 nan 4.420 nan 0.000 0.265 224 P C -0.145 177.241 177.300 0.144 0.000 1.193 224 P CA 0.370 63.555 63.100 0.141 0.000 0.765 224 P CB 0.624 32.391 31.700 0.112 0.000 0.823 225 R N 3.597 124.181 120.500 0.140 0.000 2.596 225 R HA 0.457 4.797 4.340 -0.000 0.000 0.267 225 R C -2.087 174.262 176.300 0.082 0.000 1.026 225 R CA -1.919 54.230 56.100 0.081 0.000 1.087 225 R CB -0.279 30.034 30.300 0.022 0.000 1.132 225 R HN 0.349 nan 8.270 nan 0.000 0.531 226 P HA -0.056 nan 4.420 nan 0.000 0.264 226 P C -0.532 176.826 177.300 0.097 0.000 1.183 226 P CA 0.343 63.486 63.100 0.073 0.000 0.763 226 P CB 0.391 32.125 31.700 0.056 0.000 0.807 227 L N 5.269 126.553 121.223 0.102 0.000 2.456 227 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 227 L C -1.402 175.544 176.870 0.126 0.000 1.189 227 L CA -1.624 53.287 54.840 0.118 0.000 0.846 227 L CB -0.029 42.092 42.059 0.104 0.000 1.111 227 L HN 0.323 nan 8.230 nan 0.000 0.475 228 P HA 0.148 nan 4.420 nan 0.000 0.277 228 P C -1.256 176.104 177.300 0.100 0.000 1.276 228 P CA -0.467 62.709 63.100 0.127 0.000 0.788 228 P CB 0.802 32.584 31.700 0.137 0.000 1.114 229 K N 0.414 120.836 120.400 0.037 0.000 2.270 229 K HA 0.444 4.764 4.320 -0.000 0.000 0.255 229 K C -0.407 176.122 176.600 -0.118 0.000 0.936 229 K CA -1.026 55.265 56.287 0.007 0.000 0.809 229 K CB 1.324 33.830 32.500 0.009 0.000 1.131 229 K HN 0.371 nan 8.250 nan 0.000 0.427 230 L N 3.671 124.757 121.223 -0.228 0.000 2.326 230 L HA 0.425 4.765 4.340 -0.000 0.000 0.278 230 L C -0.806 175.909 176.870 -0.257 0.000 1.092 230 L CA -0.160 54.408 54.840 -0.452 0.000 0.810 230 L CB 0.478 42.002 42.059 -0.891 0.000 1.153 230 L HN 0.409 nan 8.230 nan 0.000 0.439 231 I N 6.761 127.211 120.570 -0.200 0.000 2.418 231 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 231 I C -0.309 175.744 176.117 -0.107 0.000 1.008 231 I CA -0.410 60.821 61.300 -0.116 0.000 1.104 231 I CB 1.498 39.442 38.000 -0.094 0.000 1.264 231 I HN 0.540 nan 8.210 nan 0.000 0.438 232 I N 6.234 126.762 120.570 -0.071 0.000 2.312 232 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 232 I C 1.247 177.299 176.117 -0.109 0.000 1.008 232 I CA -0.442 60.799 61.300 -0.099 0.000 1.226 232 I CB 1.149 39.149 38.000 0.001 0.000 1.371 232 I HN 0.512 nan 8.210 nan 0.000 0.468 233 K N 4.811 125.114 120.400 -0.162 0.000 2.366 233 K HA 0.059 4.379 4.320 -0.000 0.000 0.198 233 K C 0.791 177.317 176.600 -0.124 0.000 1.044 233 K CA 0.634 56.843 56.287 -0.129 0.000 0.973 233 K CB 0.245 32.661 32.500 -0.139 0.000 0.767 233 K HN 0.496 nan 8.250 nan 0.000 0.475 234 R N 1.011 121.417 120.500 -0.156 0.000 2.771 234 R HA 0.223 4.563 4.340 -0.000 0.000 0.274 234 R C -1.652 174.546 176.300 -0.170 0.000 0.987 234 R CA -0.739 55.265 56.100 -0.160 0.000 0.908 234 R CB 1.557 31.739 30.300 -0.197 0.000 1.213 234 R HN -0.221 nan 8.270 nan 0.000 0.468 235 K N 4.014 124.320 120.400 -0.157 0.000 2.404 235 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 235 K C -2.357 174.095 176.600 -0.247 0.000 1.026 235 K CA -1.846 54.340 56.287 -0.168 0.000 0.951 235 K CB 1.311 33.760 32.500 -0.085 0.000 1.203 235 K HN 0.341 nan 8.250 nan 0.000 0.446 236 P HA -0.004 nan 4.420 nan 0.000 0.271 236 P C 0.248 177.406 177.300 -0.236 0.000 1.233 236 P CA -0.243 62.616 63.100 -0.402 0.000 0.789 236 P CB 0.661 31.943 31.700 -0.697 0.000 0.951 237 E N -0.452 119.658 120.200 -0.151 0.000 2.110 237 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 237 E C 0.628 177.190 176.600 -0.063 0.000 0.988 237 E CA 1.310 57.663 56.400 -0.080 0.000 0.804 237 E CB 0.039 29.716 29.700 -0.038 0.000 0.745 237 E HN 0.580 nan 8.360 nan 0.000 0.458 238 S N -1.152 114.505 115.700 -0.072 0.000 2.685 238 S HA 0.234 4.704 4.470 -0.000 0.000 0.282 238 S C 0.492 175.049 174.600 -0.071 0.000 1.159 238 S CA -0.814 57.350 58.200 -0.059 0.000 0.833 238 S CB 1.158 64.374 63.200 0.027 0.000 1.151 238 S HN -0.008 nan 8.310 nan 0.000 0.485 239 I N 0.131 120.596 120.570 -0.175 0.000 2.567 239 I HA 0.090 4.260 4.170 -0.000 0.000 0.257 239 I C 0.685 176.738 176.117 -0.106 0.000 1.184 239 I CA 1.278 62.512 61.300 -0.110 0.000 1.451 239 I CB -0.483 37.268 38.000 -0.415 0.000 1.089 239 I HN 0.646 nan 8.210 nan 0.000 0.441 240 F N -0.167 119.905 119.950 0.202 0.000 2.732 240 F HA 0.164 4.690 4.527 -0.000 0.000 0.303 240 F C 1.308 177.199 175.800 0.151 0.000 1.110 240 F CA -0.004 58.100 58.000 0.173 0.000 1.355 240 F CB -0.430 38.637 39.000 0.112 0.000 1.081 240 F HN 0.086 nan 8.300 nan 0.000 0.565 241 D N -1.409 119.111 120.400 0.199 0.000 2.462 241 D HA 0.035 4.675 4.640 -0.000 0.000 0.221 241 D C -0.052 176.248 176.300 0.001 0.000 1.173 241 D CA 0.050 54.101 54.000 0.084 0.000 0.831 241 D CB 0.053 40.844 40.800 -0.014 0.000 1.001 241 D HN 0.128 nan 8.370 nan 0.000 0.499 242 Y N 1.084 121.426 120.300 0.069 0.000 2.379 242 Y HA 0.274 4.824 4.550 0.000 0.000 0.337 242 Y C 1.154 177.107 175.900 0.088 0.000 1.238 242 Y CA 0.180 58.300 58.100 0.033 0.000 1.405 242 Y CB 0.800 39.333 38.460 0.122 0.000 1.310 242 Y HN -0.370 nan 8.280 nan 0.000 0.569 243 R N 0.770 121.370 120.500 0.167 0.000 2.854 243 R HA 0.247 4.587 4.340 -0.000 0.000 0.271 243 R C 0.253 176.686 176.300 0.221 0.000 0.994 243 R CA -0.755 55.458 56.100 0.189 0.000 0.945 243 R CB 0.957 31.312 30.300 0.092 0.000 1.194 243 R HN 0.668 nan 8.270 nan 0.000 0.476 244 F N 2.233 122.261 119.950 0.130 0.000 2.126 244 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 244 F C 1.740 177.603 175.800 0.105 0.000 1.096 244 F CA 2.249 60.311 58.000 0.105 0.000 1.255 244 F CB 0.198 39.174 39.000 -0.041 0.000 0.997 244 F HN 0.699 nan 8.300 nan 0.000 0.479 245 E N -0.981 119.255 120.200 0.059 0.000 2.333 245 E HA -0.213 4.136 4.350 -0.000 0.000 0.198 245 E C 1.174 177.651 176.600 -0.204 0.000 1.007 245 E CA 1.297 57.650 56.400 -0.077 0.000 0.845 245 E CB -0.625 29.093 29.700 0.030 0.000 0.766 245 E HN 0.419 nan 8.360 nan 0.000 0.507 246 D N 0.134 120.340 120.400 -0.324 0.000 2.347 246 D HA 0.012 4.652 4.640 -0.000 0.000 0.215 246 D C -0.368 175.547 176.300 -0.641 0.000 0.976 246 D CA 0.562 54.262 54.000 -0.500 0.000 0.884 246 D CB -0.014 40.411 40.800 -0.625 0.000 0.915 246 D HN 0.157 nan 8.370 nan 0.000 0.526 247 F N 0.957 120.758 119.950 -0.248 0.000 2.443 247 F HA 0.346 4.873 4.527 0.000 0.000 0.335 247 F C 0.816 176.410 175.800 -0.343 0.000 1.104 247 F CA -0.746 57.067 58.000 -0.312 0.000 1.013 247 F CB 1.449 40.206 39.000 -0.404 0.000 1.136 247 F HN -0.411 nan 8.300 nan 0.000 0.470 248 E N 3.164 123.284 120.200 -0.133 0.000 2.191 248 E HA 0.418 4.768 4.350 -0.000 0.000 0.263 248 E C -1.201 175.277 176.600 -0.203 0.000 0.881 248 E CA -0.618 55.684 56.400 -0.162 0.000 0.757 248 E CB 2.482 32.106 29.700 -0.127 0.000 1.147 248 E HN 0.425 nan 8.360 nan 0.000 0.414 249 I N 2.522 122.966 120.570 -0.211 0.000 2.328 249 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 249 I C 0.389 176.447 176.117 -0.099 0.000 1.012 249 I CA -0.173 60.988 61.300 -0.230 0.000 1.195 249 I CB 1.186 38.999 38.000 -0.312 0.000 1.350 249 I HN 0.292 nan 8.210 nan 0.000 0.464 250 E N 5.364 125.520 120.200 -0.073 0.000 2.174 250 E HA 0.491 4.840 4.350 -0.000 0.000 0.282 250 E C 0.728 177.345 176.600 0.028 0.000 0.992 250 E CA -0.119 56.269 56.400 -0.020 0.000 0.803 250 E CB 0.792 30.473 29.700 -0.031 0.000 1.090 250 E HN 0.845 nan 8.360 nan 0.000 0.396 251 G N 3.969 112.798 108.800 0.047 0.000 2.171 251 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.238 251 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.238 251 G C -0.735 174.238 174.900 0.121 0.000 1.039 251 G CA 0.275 45.411 45.100 0.060 0.000 0.759 251 G HN 0.537 nan 8.290 nan 0.000 0.501 252 Y N 1.322 121.611 120.300 -0.018 0.000 2.425 252 Y HA 0.554 5.103 4.550 -0.000 0.000 0.347 252 Y C -0.188 175.702 175.900 -0.016 0.000 0.976 252 Y CA -1.618 56.474 58.100 -0.012 0.000 1.190 252 Y CB 1.382 39.831 38.460 -0.018 0.000 1.136 252 Y HN 0.138 nan 8.280 nan 0.000 0.517 253 D N 9.132 129.355 120.400 -0.294 0.000 2.443 253 D HA 0.305 4.945 4.640 -0.000 0.000 0.281 253 D C -3.029 173.016 176.300 -0.424 0.000 1.210 253 D CA -1.933 51.868 54.000 -0.331 0.000 0.875 253 D CB 0.980 41.684 40.800 -0.160 0.000 1.125 253 D HN 0.277 nan 8.370 nan 0.000 0.503 254 P HA 0.190 nan 4.420 nan 0.000 0.278 254 P C 0.067 177.222 177.300 -0.241 0.000 1.258 254 P CA -0.399 62.455 63.100 -0.411 0.000 0.811 254 P CB 1.154 32.535 31.700 -0.531 0.000 1.063 255 H N 0.089 119.100 119.070 -0.097 0.000 2.745 255 H HA 0.135 4.692 4.556 0.000 0.000 0.373 255 H C -1.740 173.567 175.328 -0.036 0.000 1.226 255 H CA -0.615 55.407 56.048 -0.044 0.000 1.435 255 H CB -0.581 29.178 29.762 -0.004 0.000 1.461 255 H HN 0.301 nan 8.280 nan 0.000 0.616 256 P HA -0.009 nan 4.420 nan 0.000 0.269 256 P C 0.226 177.574 177.300 0.080 0.000 1.215 256 P CA -0.064 63.077 63.100 0.067 0.000 0.780 256 P CB 0.320 32.057 31.700 0.062 0.000 0.898 257 G N 1.514 110.353 108.800 0.066 0.000 2.554 257 G HA2 0.375 4.335 3.960 -0.000 0.000 0.238 257 G HA3 0.375 4.335 3.960 -0.000 0.000 0.238 257 G C -0.590 174.365 174.900 0.090 0.000 1.259 257 G CA -0.393 44.753 45.100 0.076 0.000 0.843 257 G HN 0.419 nan 8.290 nan 0.000 0.582 258 I N 1.163 121.808 120.570 0.126 0.000 2.439 258 I HA 0.243 4.413 4.170 -0.000 0.000 0.285 258 I C 0.236 176.455 176.117 0.170 0.000 1.021 258 I CA -0.630 60.769 61.300 0.166 0.000 1.091 258 I CB 1.926 40.100 38.000 0.289 0.000 1.242 258 I HN 0.315 nan 8.210 nan 0.000 0.439 259 K N 4.490 124.945 120.400 0.091 0.000 2.202 259 K HA 0.775 5.095 4.320 -0.000 0.000 0.264 259 K C -0.364 176.259 176.600 0.038 0.000 1.010 259 K CA -0.384 55.942 56.287 0.066 0.000 0.940 259 K CB 1.602 34.118 32.500 0.027 0.000 0.983 259 K HN 0.719 nan 8.250 nan 0.000 0.475 260 A N 2.951 125.785 122.820 0.023 0.000 2.547 260 A HA 0.456 4.776 4.320 -0.000 0.000 0.297 260 A C -2.674 174.920 177.584 0.017 0.000 1.056 260 A CA -1.334 50.661 52.037 -0.070 0.000 0.688 260 A CB 1.128 19.915 19.000 -0.355 0.000 1.282 260 A HN 0.532 nan 8.150 nan 0.000 0.400 261 P HA 0.370 nan 4.420 nan 0.000 0.275 261 P C -0.366 177.017 177.300 0.137 0.000 1.227 261 P CA 0.005 63.155 63.100 0.083 0.000 0.781 261 P CB 0.946 32.676 31.700 0.051 0.000 0.906 262 V N 2.379 122.331 119.914 0.064 0.000 2.583 262 V HA 0.373 4.492 4.120 -0.000 0.000 0.287 262 V C 0.912 176.991 176.094 -0.025 0.000 1.051 262 V CA -0.575 61.762 62.300 0.062 0.000 1.010 262 V CB 0.704 32.603 31.823 0.126 0.000 0.988 262 V HN 0.761 nan 8.190 nan 0.000 0.478 263 A N 6.240 128.967 122.820 -0.155 0.000 2.276 263 A HA 0.714 5.034 4.320 -0.000 0.000 0.300 263 A C -0.191 177.425 177.584 0.054 0.000 1.235 263 A CA -0.375 51.534 52.037 -0.213 0.000 0.867 263 A CB -0.024 18.557 19.000 -0.697 0.000 1.137 263 A HN 0.760 nan 8.150 nan 0.000 0.527 264 I N 0.000 120.613 120.570 0.072 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.402 61.300 0.170 0.000 1.566 264 I CB 0.000 37.928 38.000 -0.121 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494