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 2uv2_1_A DATA FIRST_RESID 21 DATA SEQUENCE YEHVTRDLNP EDFWEIIGEL GDXXFGKVYK AQNKETSVLA AAKVIDTKSE DATA SEQUENCE EELEDYMVEI DILASCDHPN IVKLLDAFYY ENNLWILIEF CAGGAVDAVM DATA SEQUENCE LELERPLTES QIQVVCKQTL DALNYLHDNK IIHRDLKAGN ILFTLDGDIK DATA SEQUENCE LADFGVSAKN TRTIQRRDSF IGTPYWMAPE VVMCETSKDR PYDYKADVWS DATA SEQUENCE LGITLIEMAE IEPPHHELNP MRVLLKIAKS EPPTLAQPSR WSSNFKDFLK DATA SEQUENCE KCLEKNVDAR WTTSQLLQHP FVTVDSNKPI RELIAEAK 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 21 Y HA 0.000 nan 4.550 nan 0.000 0.201 21 Y C 0.000 175.850 175.900 -0.084 0.000 1.272 21 Y CA 0.000 58.079 58.100 -0.034 0.000 1.940 21 Y CB 0.000 38.457 38.460 -0.006 0.000 1.050 22 E N 0.012 120.232 120.200 0.033 0.000 2.169 22 E HA -0.231 4.122 4.350 0.006 0.000 0.202 22 E C 0.625 176.962 176.600 -0.439 0.000 1.016 22 E CA 2.668 58.904 56.400 -0.273 0.000 0.817 22 E CB -0.633 28.808 29.700 -0.432 0.000 0.736 22 E HN 0.674 nan 8.360 nan 0.000 0.462 23 H N -2.548 116.566 119.070 0.073 0.000 3.078 23 H HA 0.409 4.969 4.556 0.006 0.000 0.263 23 H C -0.516 174.805 175.328 -0.012 0.000 1.177 23 H CA 0.100 56.157 56.048 0.016 0.000 1.128 23 H CB 0.862 30.629 29.762 0.009 0.000 1.623 23 H HN 0.246 nan 8.280 nan 0.000 0.592 24 V N 2.157 122.135 119.914 0.107 0.000 2.448 24 V HA 0.209 4.332 4.120 0.006 0.000 0.295 24 V C 0.441 176.552 176.094 0.029 0.000 1.025 24 V CA -0.571 61.772 62.300 0.071 0.000 0.859 24 V CB 2.074 33.983 31.823 0.144 0.000 0.988 24 V HN 0.135 nan 8.190 nan 0.000 0.431 25 T N 5.866 120.369 114.554 -0.086 0.000 2.856 25 T HA 0.524 4.878 4.350 0.006 0.000 0.292 25 T C 0.074 174.843 174.700 0.116 0.000 0.980 25 T CA -0.320 61.728 62.100 -0.085 0.000 1.091 25 T CB 0.637 69.278 68.868 -0.378 0.000 0.936 25 T HN 0.568 nan 8.240 nan 0.000 0.503 26 R N 1.456 122.043 120.500 0.146 0.000 2.828 26 R HA 0.453 4.797 4.340 0.006 0.000 0.264 26 R C -0.160 176.261 176.300 0.201 0.000 1.022 26 R CA -0.842 55.393 56.100 0.226 0.000 1.021 26 R CB 0.906 31.333 30.300 0.212 0.000 1.163 26 R HN 0.617 nan 8.270 nan 0.000 0.494 27 D N -0.175 120.369 120.400 0.239 0.000 2.946 27 D HA -0.170 4.474 4.640 0.006 0.000 0.202 27 D C -0.656 175.767 176.300 0.206 0.000 1.068 27 D CA 1.232 55.360 54.000 0.214 0.000 1.011 27 D CB -0.798 40.091 40.800 0.149 0.000 1.105 27 D HN 0.277 nan 8.370 nan 0.000 0.425 28 L N 0.492 121.826 121.223 0.185 0.000 2.362 28 L HA 0.382 4.726 4.340 0.006 0.000 0.271 28 L C 0.567 177.222 176.870 -0.359 0.000 1.002 28 L CA -0.847 54.037 54.840 0.072 0.000 0.818 28 L CB 1.846 44.051 42.059 0.242 0.000 1.298 28 L HN -0.179 nan 8.230 nan 0.000 0.420 29 N N 4.363 122.648 118.700 -0.691 0.000 2.411 29 N HA 0.157 4.900 4.740 0.006 0.000 0.259 29 N C -1.691 173.294 175.510 -0.875 0.000 1.103 29 N CA -1.863 50.398 53.050 -1.315 0.000 0.954 29 N CB 1.384 39.310 38.487 -0.936 0.000 1.085 29 N HN 0.299 nan 8.380 nan 0.000 0.485 30 P HA -0.138 nan 4.420 nan 0.000 0.219 30 P C 0.185 177.004 177.300 -0.802 0.000 1.146 30 P CA 1.319 63.400 63.100 -1.699 0.000 0.808 30 P CB 0.403 30.776 31.700 -2.213 0.000 0.779 31 E N -0.695 119.087 120.200 -0.696 0.000 2.502 31 E HA -0.053 4.301 4.350 0.006 0.000 0.194 31 E C 0.797 177.247 176.600 -0.251 0.000 1.062 31 E CA 0.097 56.282 56.400 -0.357 0.000 0.867 31 E CB -0.223 29.311 29.700 -0.278 0.000 0.888 31 E HN 0.260 nan 8.360 nan 0.000 0.510 32 D N -0.656 119.576 120.400 -0.281 0.000 2.355 32 D HA -0.018 4.625 4.640 0.006 0.000 0.218 32 D C 0.752 176.736 176.300 -0.526 0.000 1.004 32 D CA 0.654 54.442 54.000 -0.353 0.000 0.880 32 D CB 0.218 40.786 40.800 -0.387 0.000 0.911 32 D HN 0.198 nan 8.370 nan 0.000 0.528 33 F N -1.827 117.944 119.950 -0.297 0.000 2.619 33 F HA 0.253 4.784 4.527 0.006 0.000 0.281 33 F C 0.181 175.667 175.800 -0.523 0.000 1.065 33 F CA -0.351 57.434 58.000 -0.358 0.000 1.304 33 F CB 0.364 39.223 39.000 -0.235 0.000 1.059 33 F HN -0.187 nan 8.300 nan 0.000 0.648 34 W N 1.450 122.746 121.300 -0.007 0.000 2.600 34 W HA 0.468 5.132 4.660 0.006 0.000 0.325 34 W C -0.359 176.129 176.519 -0.052 0.000 1.034 34 W CA -0.729 56.612 57.345 -0.007 0.000 1.226 34 W CB 1.040 30.514 29.460 0.024 0.000 1.379 34 W HN -0.307 nan 8.180 nan 0.000 0.466 35 E N 3.653 123.962 120.200 0.181 0.000 2.134 35 E HA 0.349 4.703 4.350 0.006 0.000 0.278 35 E C -0.495 176.180 176.600 0.125 0.000 0.959 35 E CA -0.596 55.858 56.400 0.091 0.000 0.783 35 E CB 0.898 30.613 29.700 0.026 0.000 1.095 35 E HN 0.442 nan 8.360 nan 0.000 0.399 36 I N 6.487 127.108 120.570 0.086 0.000 2.517 36 I HA -0.034 4.140 4.170 0.006 0.000 0.285 36 I C 1.152 177.299 176.117 0.050 0.000 1.106 36 I CA 0.245 61.582 61.300 0.061 0.000 1.402 36 I CB 0.588 38.544 38.000 -0.074 0.000 1.399 36 I HN 0.697 nan 8.210 nan 0.000 0.535 37 I N 5.062 125.673 120.570 0.068 0.000 2.731 37 I HA 0.210 4.384 4.170 0.006 0.000 0.260 37 I C 1.214 177.374 176.117 0.072 0.000 1.138 37 I CA 0.340 61.669 61.300 0.049 0.000 1.461 37 I CB -0.026 37.987 38.000 0.021 0.000 1.128 37 I HN 0.732 nan 8.210 nan 0.000 0.438 38 G N 0.175 109.047 108.800 0.121 0.000 2.427 38 G HA2 0.290 4.253 3.960 0.006 0.000 0.306 38 G HA3 0.290 4.253 3.960 0.006 0.000 0.306 38 G C -1.622 173.419 174.900 0.234 0.000 1.280 38 G CA -0.629 44.562 45.100 0.151 0.000 0.837 38 G HN -0.021 nan 8.290 nan 0.000 0.482 39 E N -0.089 120.201 120.200 0.151 0.000 2.191 39 E HA 0.493 4.847 4.350 0.006 0.000 0.278 39 E C 0.513 177.124 176.600 0.020 0.000 0.972 39 E CA -0.563 55.860 56.400 0.039 0.000 0.804 39 E CB 2.263 31.947 29.700 -0.027 0.000 1.110 39 E HN 0.321 nan 8.360 nan 0.000 0.394 40 L N 1.050 122.262 121.223 -0.017 0.000 2.269 40 L HA 0.298 4.642 4.340 0.006 0.000 0.200 40 L C 1.098 177.952 176.870 -0.027 0.000 1.069 40 L CA 0.367 55.220 54.840 0.021 0.000 0.804 40 L CB 0.246 42.347 42.059 0.069 0.000 0.987 40 L HN 0.582 nan 8.230 nan 0.000 0.468 41 G N -1.539 107.207 108.800 -0.089 0.000 2.682 41 G HA2 0.400 4.364 3.960 0.006 0.000 0.303 41 G HA3 0.400 4.364 3.960 0.006 0.000 0.303 41 G C -2.329 172.483 174.900 -0.147 0.000 1.341 41 G CA -0.178 44.867 45.100 -0.092 0.000 0.784 41 G HN -0.048 nan 8.290 nan 0.000 0.497 46 G N -0.692 108.059 108.800 -0.082 0.000 2.356 46 G HA2 0.809 4.772 3.960 0.006 0.000 0.281 46 G HA3 0.809 4.772 3.960 0.006 0.000 0.281 46 G C -0.717 174.093 174.900 -0.149 0.000 1.246 46 G CA 0.572 45.604 45.100 -0.113 0.000 0.889 46 G HN 1.714 nan 8.290 nan 0.000 0.486 47 K N -0.834 119.431 120.400 -0.224 0.000 2.221 47 K HA 0.886 5.210 4.320 0.006 0.000 0.243 47 K C -0.574 175.749 176.600 -0.461 0.000 0.968 47 K CA -0.436 55.630 56.287 -0.369 0.000 0.846 47 K CB 1.862 34.045 32.500 -0.527 0.000 1.141 47 K HN 1.366 nan 8.250 nan 0.000 0.434 48 V N 2.211 121.852 119.914 -0.456 0.000 2.417 48 V HA 0.505 4.629 4.120 0.006 0.000 0.291 48 V C -1.153 174.697 176.094 -0.407 0.000 1.024 48 V CA -0.879 61.222 62.300 -0.332 0.000 0.861 48 V CB 0.564 32.300 31.823 -0.146 0.000 0.985 48 V HN 0.805 nan 8.190 nan 0.000 0.436 49 Y N 2.241 122.520 120.300 -0.036 0.000 2.457 49 Y HA 0.494 5.047 4.550 0.006 0.000 0.333 49 Y C 0.416 176.335 175.900 0.032 0.000 1.119 49 Y CA -0.781 57.318 58.100 -0.002 0.000 1.143 49 Y CB 1.587 40.043 38.460 -0.007 0.000 1.230 49 Y HN 0.450 nan 8.280 nan 0.000 0.469 50 K N 1.833 122.354 120.400 0.202 0.000 2.258 50 K HA 0.722 5.046 4.320 0.006 0.000 0.284 50 K C -1.061 175.588 176.600 0.081 0.000 1.051 50 K CA -0.239 56.093 56.287 0.076 0.000 0.923 50 K CB 0.437 32.942 32.500 0.007 0.000 1.046 50 K HN 0.801 nan 8.250 nan 0.000 0.474 51 A N 3.779 126.631 122.820 0.053 0.000 2.384 51 A HA 0.443 4.766 4.320 0.006 0.000 0.312 51 A C -1.440 176.260 177.584 0.194 0.000 1.113 51 A CA -0.706 51.430 52.037 0.164 0.000 0.779 51 A CB 1.702 20.845 19.000 0.238 0.000 1.307 51 A HN 0.738 nan 8.150 nan 0.000 0.436 52 Q N 0.986 120.957 119.800 0.285 0.000 2.285 52 Q HA 0.235 4.578 4.340 0.006 0.000 0.269 52 Q C -1.062 175.039 176.000 0.168 0.000 1.030 52 Q CA -0.624 55.307 55.803 0.214 0.000 0.788 52 Q CB 1.377 30.152 28.738 0.063 0.000 1.266 52 Q HN 0.889 nan 8.270 nan 0.000 0.438 53 N N 3.003 121.678 118.700 -0.041 0.000 2.447 53 N HA -0.029 4.714 4.740 0.006 0.000 0.263 53 N C 0.211 175.551 175.510 -0.283 0.000 1.226 53 N CA 0.514 53.234 53.050 -0.550 0.000 0.906 53 N CB 0.775 38.846 38.487 -0.694 0.000 1.060 53 N HN 0.621 nan 8.380 nan 0.000 0.468 54 K N 2.363 122.582 120.400 -0.300 0.000 2.217 54 K HA -0.156 4.168 4.320 0.006 0.000 0.202 54 K C 1.262 177.755 176.600 -0.178 0.000 1.051 54 K CA 0.943 57.112 56.287 -0.196 0.000 0.952 54 K CB 0.194 32.572 32.500 -0.204 0.000 0.736 54 K HN 0.529 nan 8.250 nan 0.000 0.453 55 E N 0.563 120.637 120.200 -0.210 0.000 2.042 55 E HA -0.092 4.261 4.350 0.006 0.000 0.189 55 E C 1.755 178.286 176.600 -0.116 0.000 0.974 55 E CA 1.744 58.053 56.400 -0.152 0.000 0.806 55 E CB 0.037 29.651 29.700 -0.143 0.000 0.769 55 E HN 0.244 nan 8.360 nan 0.000 0.451 56 T N -3.307 111.168 114.554 -0.132 0.000 3.040 56 T HA 0.244 4.598 4.350 0.006 0.000 0.250 56 T C 0.875 175.545 174.700 -0.050 0.000 1.058 56 T CA 0.488 62.542 62.100 -0.077 0.000 0.988 56 T CB -0.067 68.764 68.868 -0.061 0.000 0.993 56 T HN 0.058 nan 8.240 nan 0.000 0.519 57 S N -0.395 115.266 115.700 -0.066 0.000 3.127 57 S HA -0.146 4.328 4.470 0.006 0.000 0.281 57 S C 0.437 175.050 174.600 0.022 0.000 1.293 57 S CA 0.572 58.757 58.200 -0.025 0.000 1.156 57 S CB -2.212 60.980 63.200 -0.012 0.000 1.389 57 S HN 0.637 nan 8.310 nan 0.000 0.672 58 V N 2.329 122.269 119.914 0.042 0.000 2.655 58 V HA 0.135 4.259 4.120 0.006 0.000 0.300 58 V C 0.741 176.975 176.094 0.233 0.000 1.044 58 V CA 0.377 62.759 62.300 0.137 0.000 1.095 58 V CB 0.647 32.578 31.823 0.180 0.000 0.952 58 V HN 0.351 nan 8.190 nan 0.000 0.485 59 L N 4.255 125.589 121.223 0.186 0.000 2.357 59 L HA 0.795 5.138 4.340 0.006 0.000 0.273 59 L C 0.245 177.220 176.870 0.174 0.000 1.080 59 L CA -0.122 54.762 54.840 0.073 0.000 0.803 59 L CB 1.362 43.280 42.059 -0.234 0.000 1.174 59 L HN 0.787 nan 8.230 nan 0.000 0.443 60 A N 1.675 124.531 122.820 0.060 0.000 2.572 60 A HA 0.835 5.158 4.320 0.006 0.000 0.295 60 A C -0.966 176.666 177.584 0.080 0.000 1.072 60 A CA -0.545 51.519 52.037 0.046 0.000 0.691 60 A CB 1.651 20.451 19.000 -0.333 0.000 1.291 60 A HN 0.718 nan 8.150 nan 0.000 0.404 61 A N 0.580 123.506 122.820 0.176 0.000 2.301 61 A HA 0.694 5.018 4.320 0.006 0.000 0.298 61 A C 0.289 177.897 177.584 0.039 0.000 1.185 61 A CA 0.218 52.347 52.037 0.153 0.000 0.830 61 A CB 0.291 19.395 19.000 0.174 0.000 1.112 61 A HN 2.245 nan 8.150 nan 0.000 0.508 62 A N 3.615 126.476 122.820 0.069 0.000 2.277 62 A HA 0.525 4.849 4.320 0.006 0.000 0.318 62 A C -0.022 177.575 177.584 0.022 0.000 1.339 62 A CA -0.645 51.435 52.037 0.071 0.000 0.875 62 A CB 0.101 19.219 19.000 0.196 0.000 1.158 62 A HN 0.760 nan 8.150 nan 0.000 0.514 63 K N 1.579 121.962 120.400 -0.030 0.000 2.349 63 K HA 0.389 4.713 4.320 0.006 0.000 0.288 63 K C -0.817 175.663 176.600 -0.200 0.000 1.058 63 K CA -0.116 56.109 56.287 -0.104 0.000 0.953 63 K CB 1.269 33.723 32.500 -0.077 0.000 0.997 63 K HN 0.372 nan 8.250 nan 0.000 0.477 64 V N 6.039 125.768 119.914 -0.309 0.000 2.313 64 V HA 0.286 4.410 4.120 0.006 0.000 0.278 64 V C -0.104 175.801 176.094 -0.316 0.000 1.017 64 V CA -0.689 61.300 62.300 -0.519 0.000 0.823 64 V CB 0.543 31.892 31.823 -0.789 0.000 1.010 64 V HN 0.635 nan 8.190 nan 0.000 0.443 65 I N 3.399 123.802 120.570 -0.278 0.000 2.312 65 I HA 0.295 4.469 4.170 0.006 0.000 0.290 65 I C 0.066 176.083 176.117 -0.165 0.000 1.008 65 I CA -0.419 60.724 61.300 -0.261 0.000 1.226 65 I CB 1.414 39.127 38.000 -0.479 0.000 1.371 65 I HN 0.513 nan 8.210 nan 0.000 0.468 66 D N 5.784 126.125 120.400 -0.099 0.000 2.358 66 D HA 0.078 4.722 4.640 0.006 0.000 0.258 66 D C -0.002 176.316 176.300 0.030 0.000 1.223 66 D CA 0.082 54.071 54.000 -0.019 0.000 0.886 66 D CB 0.753 41.549 40.800 -0.006 0.000 1.120 66 D HN 0.585 nan 8.370 nan 0.000 0.482 67 T N 0.499 115.110 114.554 0.095 0.000 2.794 67 T HA 0.576 4.930 4.350 0.006 0.000 0.280 67 T C 1.095 175.887 174.700 0.153 0.000 0.987 67 T CA -0.318 61.882 62.100 0.166 0.000 0.993 67 T CB 1.727 70.752 68.868 0.262 0.000 0.939 67 T HN 0.316 nan 8.240 nan 0.000 0.449 68 K N 2.948 123.425 120.400 0.129 0.000 1.973 68 K HA 0.185 4.509 4.320 0.006 0.000 0.210 68 K C 1.654 178.328 176.600 0.124 0.000 1.045 68 K CA 1.590 57.939 56.287 0.103 0.000 0.937 68 K CB -1.048 31.500 32.500 0.080 0.000 0.721 68 K HN 1.094 nan 8.250 nan 0.000 0.438 69 S N -1.473 114.306 115.700 0.131 0.000 2.798 69 S HA 0.404 4.877 4.470 0.006 0.000 0.312 69 S C 0.902 175.592 174.600 0.150 0.000 1.122 69 S CA 0.130 58.410 58.200 0.133 0.000 0.949 69 S CB 1.720 64.973 63.200 0.088 0.000 1.235 69 S HN 0.425 nan 8.310 nan 0.000 0.552 70 E N -0.177 120.091 120.200 0.114 0.000 2.385 70 E HA 0.064 4.417 4.350 0.006 0.000 0.194 70 E C 2.060 178.669 176.600 0.015 0.000 1.013 70 E CA 0.869 57.283 56.400 0.023 0.000 0.866 70 E CB -0.435 29.289 29.700 0.040 0.000 0.832 70 E HN 0.816 nan 8.360 nan 0.000 0.500 71 E N 1.216 121.442 120.200 0.042 0.000 2.268 71 E HA -0.211 4.142 4.350 0.006 0.000 0.195 71 E C 1.511 178.122 176.600 0.018 0.000 0.995 71 E CA 1.254 57.675 56.400 0.034 0.000 0.836 71 E CB -0.623 29.096 29.700 0.030 0.000 0.763 71 E HN 0.444 nan 8.360 nan 0.000 0.491 72 E N -0.295 119.930 120.200 0.041 0.000 2.204 72 E HA -0.033 4.320 4.350 0.006 0.000 0.194 72 E C 2.195 178.837 176.600 0.071 0.000 0.989 72 E CA 0.647 57.083 56.400 0.060 0.000 0.824 72 E CB -0.173 29.635 29.700 0.180 0.000 0.756 72 E HN 0.519 nan 8.360 nan 0.000 0.477 73 L N 0.909 122.153 121.223 0.036 0.000 2.079 73 L HA -0.240 4.103 4.340 0.006 0.000 0.210 73 L C 2.887 179.665 176.870 -0.155 0.000 1.081 73 L CA 1.685 56.508 54.840 -0.028 0.000 0.752 73 L CB -0.813 41.126 42.059 -0.199 0.000 0.896 73 L HN 0.245 nan 8.230 nan 0.000 0.433 74 E N 0.111 120.233 120.200 -0.131 0.000 2.160 74 E HA -0.280 4.074 4.350 0.006 0.000 0.195 74 E C 1.673 178.165 176.600 -0.180 0.000 0.991 74 E CA 1.780 58.100 56.400 -0.133 0.000 0.810 74 E CB -0.628 29.058 29.700 -0.023 0.000 0.742 74 E HN 0.544 nan 8.360 nan 0.000 0.466 75 D N -1.159 119.078 120.400 -0.273 0.000 2.224 75 D HA -0.034 4.609 4.640 0.006 0.000 0.205 75 D C 0.988 176.959 176.300 -0.548 0.000 0.965 75 D CA 0.802 54.529 54.000 -0.455 0.000 0.852 75 D CB -0.104 40.305 40.800 -0.651 0.000 0.947 75 D HN 0.723 nan 8.370 nan 0.000 0.494 76 Y N -0.617 119.630 120.300 -0.088 0.000 2.458 76 Y HA 0.173 4.727 4.550 0.006 0.000 0.256 76 Y C 1.951 177.789 175.900 -0.104 0.000 1.159 76 Y CA -0.337 57.718 58.100 -0.075 0.000 1.261 76 Y CB 0.286 38.713 38.460 -0.055 0.000 1.119 76 Y HN -0.186 nan 8.280 nan 0.000 0.524 77 M N -0.827 118.727 119.600 -0.076 0.000 2.334 77 M HA -0.075 4.408 4.480 0.006 0.000 0.266 77 M C 1.983 178.256 176.300 -0.046 0.000 1.082 77 M CA 0.791 56.016 55.300 -0.125 0.000 1.141 77 M CB -0.676 31.754 32.600 -0.283 0.000 1.380 77 M HN 0.161 nan 8.290 nan 0.000 0.440 78 V N 0.134 120.027 119.914 -0.036 0.000 2.427 78 V HA -0.241 3.883 4.120 0.006 0.000 0.248 78 V C 2.330 178.417 176.094 -0.011 0.000 1.051 78 V CA 1.842 64.132 62.300 -0.017 0.000 1.048 78 V CB -0.726 31.087 31.823 -0.017 0.000 0.666 78 V HN 0.506 nan 8.190 nan 0.000 0.456 79 E N 0.370 120.580 120.200 0.017 0.000 2.017 79 E HA -0.232 4.121 4.350 0.006 0.000 0.193 79 E C 2.240 178.839 176.600 -0.003 0.000 0.997 79 E CA 1.880 58.311 56.400 0.051 0.000 0.804 79 E CB -0.204 29.561 29.700 0.108 0.000 0.757 79 E HN 0.575 nan 8.360 nan 0.000 0.448 80 I N 1.202 121.769 120.570 -0.005 0.000 2.208 80 I HA -0.272 3.901 4.170 0.006 0.000 0.245 80 I C 2.330 178.352 176.117 -0.158 0.000 1.097 80 I CA 1.620 62.890 61.300 -0.051 0.000 1.363 80 I CB -0.319 37.676 38.000 -0.008 0.000 1.051 80 I HN 0.255 nan 8.210 nan 0.000 0.413 81 D N 1.109 121.442 120.400 -0.112 0.000 2.117 81 D HA -0.156 4.488 4.640 0.006 0.000 0.198 81 D C 2.154 178.341 176.300 -0.189 0.000 0.982 81 D CA 1.301 55.211 54.000 -0.151 0.000 0.828 81 D CB -0.014 40.790 40.800 0.007 0.000 0.967 81 D HN 0.284 nan 8.370 nan 0.000 0.464 82 I N 0.032 120.498 120.570 -0.172 0.000 2.127 82 I HA -0.269 3.905 4.170 0.006 0.000 0.241 82 I C 2.435 178.350 176.117 -0.337 0.000 1.075 82 I CA 0.792 61.935 61.300 -0.262 0.000 1.334 82 I CB -0.269 37.517 38.000 -0.357 0.000 1.040 82 I HN 0.125 nan 8.210 nan 0.000 0.405 83 L N 0.413 121.443 121.223 -0.320 0.000 2.042 83 L HA -0.234 4.110 4.340 0.006 0.000 0.210 83 L C 2.778 179.533 176.870 -0.191 0.000 1.076 83 L CA 1.459 56.153 54.840 -0.244 0.000 0.749 83 L CB -0.665 41.323 42.059 -0.119 0.000 0.893 83 L HN 0.274 nan 8.230 nan 0.000 0.432 84 A N -0.458 122.202 122.820 -0.267 0.000 1.968 84 A HA -0.170 4.154 4.320 0.006 0.000 0.217 84 A C 2.489 179.968 177.584 -0.176 0.000 1.169 84 A CA 1.732 53.584 52.037 -0.307 0.000 0.638 84 A CB -0.472 18.030 19.000 -0.829 0.000 0.812 84 A HN 0.509 nan 8.150 nan 0.000 0.446 85 S N -1.629 113.980 115.700 -0.151 0.000 2.458 85 S HA 0.008 4.481 4.470 0.006 0.000 0.223 85 S C 0.798 175.413 174.600 0.025 0.000 1.019 85 S CA 0.336 58.511 58.200 -0.042 0.000 0.937 85 S CB -0.957 62.224 63.200 -0.031 0.000 0.788 85 S HN 0.432 nan 8.310 nan 0.000 0.511 86 C N 2.784 122.090 119.300 0.010 0.000 2.644 86 C HA 0.570 5.033 4.460 0.006 0.000 0.417 86 C C 0.199 175.230 174.990 0.069 0.000 1.304 86 C CA -0.351 58.751 59.018 0.139 0.000 2.035 86 C CB 0.016 27.793 27.740 0.062 0.000 2.673 86 C HN 0.567 nan 8.230 nan 0.000 0.602 87 D N 1.485 121.926 120.400 0.068 0.000 2.405 87 D HA 0.232 4.876 4.640 0.006 0.000 0.264 87 D C -0.658 175.493 176.300 -0.247 0.000 1.240 87 D CA -0.032 53.939 54.000 -0.047 0.000 0.893 87 D CB -0.031 40.787 40.800 0.030 0.000 1.198 87 D HN 0.723 nan 8.370 nan 0.000 0.514 88 H N 2.096 120.917 119.070 -0.415 0.000 2.894 88 H HA 0.292 4.851 4.556 0.006 0.000 0.367 88 H C -2.078 173.117 175.328 -0.222 0.000 1.144 88 H CA -1.682 54.078 56.048 -0.480 0.000 1.180 88 H CB 2.618 31.866 29.762 -0.858 0.000 1.758 88 H HN 0.018 nan 8.280 nan 0.000 0.541 89 P HA -0.080 nan 4.420 nan 0.000 0.218 89 P C -0.028 177.257 177.300 -0.025 0.000 1.146 89 P CA 1.354 64.336 63.100 -0.198 0.000 0.813 89 P CB 0.293 31.835 31.700 -0.264 0.000 0.778 90 N N -1.244 117.546 118.700 0.150 0.000 2.273 90 N HA 0.228 4.972 4.740 0.006 0.000 0.231 90 N C -0.196 175.402 175.510 0.148 0.000 1.134 90 N CA -0.056 53.088 53.050 0.156 0.000 0.856 90 N CB 0.200 38.791 38.487 0.173 0.000 1.068 90 N HN 0.137 nan 8.380 nan 0.000 0.510 91 I N 0.983 121.637 120.570 0.140 0.000 2.498 91 I HA 0.257 4.431 4.170 0.006 0.000 0.290 91 I C 0.086 176.274 176.117 0.118 0.000 1.032 91 I CA -1.523 59.873 61.300 0.160 0.000 1.073 91 I CB 1.936 40.023 38.000 0.146 0.000 1.251 91 I HN -0.158 nan 8.210 nan 0.000 0.426 92 V N 2.934 122.942 119.914 0.157 0.000 2.673 92 V HA 0.238 4.362 4.120 0.006 0.000 0.303 92 V C 0.122 176.269 176.094 0.088 0.000 1.046 92 V CA -0.341 62.027 62.300 0.113 0.000 1.126 92 V CB 0.032 31.929 31.823 0.123 0.000 0.934 92 V HN 0.683 nan 8.190 nan 0.000 0.487 93 K N 3.416 123.851 120.400 0.058 0.000 2.098 93 K HA 0.573 4.897 4.320 0.006 0.000 0.261 93 K C -0.569 176.051 176.600 0.034 0.000 0.987 93 K CA -0.856 55.451 56.287 0.034 0.000 0.916 93 K CB 1.654 34.175 32.500 0.035 0.000 1.039 93 K HN 0.703 nan 8.250 nan 0.000 0.455 94 L N 3.722 124.948 121.223 0.006 0.000 2.360 94 L HA 0.096 4.439 4.340 0.006 0.000 0.276 94 L C 0.278 177.163 176.870 0.025 0.000 1.121 94 L CA 0.535 55.374 54.840 -0.001 0.000 0.845 94 L CB 0.364 42.398 42.059 -0.043 0.000 1.143 94 L HN 0.683 nan 8.230 nan 0.000 0.452 95 L N 2.816 124.057 121.223 0.030 0.000 2.470 95 L HA 0.395 4.738 4.340 0.006 0.000 0.219 95 L C -0.253 176.688 176.870 0.118 0.000 1.071 95 L CA 0.123 55.022 54.840 0.099 0.000 0.850 95 L CB 0.076 42.199 42.059 0.107 0.000 1.040 95 L HN 0.610 nan 8.230 nan 0.000 0.475 96 D N -1.240 119.173 120.400 0.022 0.000 2.884 96 D HA 0.546 5.190 4.640 0.006 0.000 0.255 96 D C -1.697 174.558 176.300 -0.075 0.000 1.142 96 D CA -0.062 53.916 54.000 -0.036 0.000 0.726 96 D CB 2.020 42.913 40.800 0.156 0.000 1.436 96 D HN -0.027 nan 8.370 nan 0.000 0.441 97 A N 1.232 123.919 122.820 -0.221 0.000 2.486 97 A HA 0.827 5.151 4.320 0.006 0.000 0.300 97 A C -1.730 175.685 177.584 -0.281 0.000 1.048 97 A CA -0.539 51.459 52.037 -0.066 0.000 0.696 97 A CB 1.000 20.011 19.000 0.018 0.000 1.278 97 A HN 0.255 nan 8.150 nan 0.000 0.405 98 F N 0.151 120.190 119.950 0.149 0.000 2.578 98 F HA 0.486 5.016 4.527 0.006 0.000 0.311 98 F C -0.655 175.333 175.800 0.313 0.000 1.094 98 F CA -0.480 57.603 58.000 0.139 0.000 0.923 98 F CB 2.004 40.980 39.000 -0.040 0.000 1.230 98 F HN 0.623 nan 8.300 nan 0.000 0.450 99 Y N 3.469 123.975 120.300 0.343 0.000 2.331 99 Y HA 0.581 5.135 4.550 0.006 0.000 0.338 99 Y C -1.700 174.426 175.900 0.376 0.000 0.976 99 Y CA -0.998 57.296 58.100 0.323 0.000 1.137 99 Y CB 0.945 39.544 38.460 0.232 0.000 1.172 99 Y HN 0.601 nan 8.280 nan 0.000 0.478 100 Y N 4.984 125.172 120.300 -0.186 0.000 2.348 100 Y HA 0.206 4.760 4.550 0.006 0.000 0.321 100 Y C -0.525 175.276 175.900 -0.165 0.000 1.163 100 Y CA -1.379 56.621 58.100 -0.167 0.000 1.070 100 Y CB 1.003 39.415 38.460 -0.081 0.000 1.250 100 Y HN 0.821 nan 8.280 nan 0.000 0.425 101 E N 5.400 125.208 120.200 -0.654 0.000 2.252 101 E HA -0.353 4.001 4.350 0.006 0.000 0.218 101 E C -0.148 176.310 176.600 -0.237 0.000 1.253 101 E CA 0.925 57.044 56.400 -0.470 0.000 0.705 101 E CB -0.846 28.543 29.700 -0.518 0.000 1.172 101 E HN 0.829 nan 8.360 nan 0.000 0.369 102 N N -0.891 117.625 118.700 -0.306 0.000 2.800 102 N HA -0.170 4.574 4.740 0.006 0.000 0.250 102 N C -0.797 174.734 175.510 0.035 0.000 1.078 102 N CA 1.104 54.096 53.050 -0.096 0.000 0.804 102 N CB -0.758 37.722 38.487 -0.011 0.000 1.135 102 N HN 0.392 nan 8.380 nan 0.000 0.565 103 N N 0.611 119.336 118.700 0.042 0.000 2.238 103 N HA 0.393 5.137 4.740 0.006 0.000 0.302 103 N C -0.771 174.954 175.510 0.358 0.000 1.072 103 N CA -0.536 52.618 53.050 0.174 0.000 0.792 103 N CB 2.039 40.629 38.487 0.173 0.000 1.425 103 N HN 0.074 nan 8.380 nan 0.000 0.478 104 L N 2.395 123.778 121.223 0.267 0.000 2.257 104 L HA 0.491 4.835 4.340 0.006 0.000 0.290 104 L C -1.338 175.665 176.870 0.221 0.000 1.044 104 L CA -0.510 54.516 54.840 0.310 0.000 0.810 104 L CB 0.130 42.251 42.059 0.105 0.000 1.193 104 L HN 0.406 nan 8.230 nan 0.000 0.425 105 W N 6.651 128.048 121.300 0.162 0.000 2.361 105 W HA 0.581 5.244 4.660 0.006 0.000 0.309 105 W C -0.467 176.120 176.519 0.113 0.000 1.122 105 W CA -0.372 57.055 57.345 0.135 0.000 1.208 105 W CB 0.784 30.353 29.460 0.182 0.000 1.246 105 W HN 0.303 nan 8.180 nan 0.000 0.490 106 I N 4.984 125.674 120.570 0.200 0.000 2.389 106 I HA 0.297 4.471 4.170 0.006 0.000 0.288 106 I C -0.740 175.410 176.117 0.055 0.000 0.999 106 I CA -0.980 60.385 61.300 0.108 0.000 1.129 106 I CB 0.924 38.952 38.000 0.046 0.000 1.288 106 I HN 0.025 nan 8.210 nan 0.000 0.444 107 L N 7.711 128.927 121.223 -0.012 0.000 2.287 107 L HA 0.567 4.911 4.340 0.006 0.000 0.287 107 L C -0.449 176.351 176.870 -0.117 0.000 1.022 107 L CA -0.001 54.734 54.840 -0.175 0.000 0.814 107 L CB 1.301 43.028 42.059 -0.554 0.000 1.217 107 L HN 0.456 nan 8.230 nan 0.000 0.420 108 I N 2.094 122.625 120.570 -0.065 0.000 2.646 108 I HA 0.302 4.475 4.170 0.006 0.000 0.299 108 I C 0.055 176.206 176.117 0.057 0.000 1.036 108 I CA -0.798 60.510 61.300 0.014 0.000 1.074 108 I CB 2.080 40.107 38.000 0.045 0.000 1.258 108 I HN 0.636 nan 8.210 nan 0.000 0.430 109 E N 4.313 124.563 120.200 0.084 0.000 2.415 109 E HA 0.039 4.392 4.350 0.006 0.000 0.262 109 E C -1.211 175.494 176.600 0.175 0.000 1.038 109 E CA -0.200 56.281 56.400 0.135 0.000 0.921 109 E CB 0.845 30.614 29.700 0.114 0.000 0.950 109 E HN 0.379 nan 8.360 nan 0.000 0.438 110 F N 2.697 122.682 119.950 0.057 0.000 2.408 110 F HA 0.344 4.875 4.527 0.006 0.000 0.344 110 F C -0.948 174.887 175.800 0.059 0.000 1.112 110 F CA -1.109 56.926 58.000 0.058 0.000 1.096 110 F CB 0.992 40.037 39.000 0.076 0.000 1.129 110 F HN 0.510 nan 8.300 nan 0.000 0.486 111 C N 6.305 125.224 119.300 -0.634 0.000 2.291 111 C HA 0.541 5.005 4.460 0.006 0.000 0.322 111 C C 1.323 175.876 174.990 -0.729 0.000 1.205 111 C CA -0.424 58.330 59.018 -0.440 0.000 1.495 111 C CB -0.081 27.520 27.740 -0.233 0.000 2.127 111 C HN 1.010 nan 8.230 nan 0.000 0.452 112 A N 2.328 124.877 122.820 -0.452 0.000 2.168 112 A HA 0.161 4.485 4.320 0.006 0.000 0.215 112 A C 2.067 179.591 177.584 -0.099 0.000 1.152 112 A CA 1.586 53.466 52.037 -0.262 0.000 0.716 112 A CB -0.289 18.769 19.000 0.096 0.000 0.794 112 A HN 1.008 nan 8.150 nan 0.000 0.465 113 G N -1.292 107.473 108.800 -0.057 0.000 2.683 113 G HA2 0.425 4.388 3.960 0.006 0.000 0.213 113 G HA3 0.425 4.388 3.960 0.006 0.000 0.213 113 G C 0.972 175.928 174.900 0.093 0.000 1.142 113 G CA 0.601 45.734 45.100 0.055 0.000 0.793 113 G HN 1.591 nan 8.290 nan 0.000 0.534 114 G N -0.902 107.891 108.800 -0.013 0.000 2.728 114 G HA2 0.363 4.326 3.960 0.006 0.000 0.294 114 G HA3 0.363 4.326 3.960 0.006 0.000 0.294 114 G C 0.116 174.996 174.900 -0.034 0.000 1.342 114 G CA -0.319 44.769 45.100 -0.020 0.000 0.866 114 G HN 1.300 nan 8.290 nan 0.000 0.534 115 A N -0.970 121.812 122.820 -0.064 0.000 2.371 115 A HA 0.667 4.990 4.320 0.006 0.000 0.257 115 A C 1.709 179.212 177.584 -0.136 0.000 1.089 115 A CA 0.574 52.527 52.037 -0.140 0.000 0.794 115 A CB 1.037 19.973 19.000 -0.107 0.000 1.029 115 A HN 1.858 nan 8.150 nan 0.000 0.488 116 V N 1.717 121.450 119.914 -0.302 0.000 2.392 116 V HA -0.237 3.886 4.120 0.006 0.000 0.249 116 V C 2.281 178.354 176.094 -0.034 0.000 1.059 116 V CA 2.566 64.731 62.300 -0.225 0.000 1.051 116 V CB -0.969 30.652 31.823 -0.337 0.000 0.658 116 V HN 1.054 nan 8.190 nan 0.000 0.455 117 D N 1.068 121.429 120.400 -0.066 0.000 2.149 117 D HA -0.090 4.554 4.640 0.006 0.000 0.201 117 D C 2.032 178.326 176.300 -0.010 0.000 0.972 117 D CA 1.507 55.486 54.000 -0.036 0.000 0.835 117 D CB -0.332 40.436 40.800 -0.053 0.000 0.966 117 D HN 0.387 nan 8.370 nan 0.000 0.476 118 A N 0.905 123.721 122.820 -0.007 0.000 1.930 118 A HA -0.041 4.283 4.320 0.006 0.000 0.217 118 A C 2.570 180.175 177.584 0.035 0.000 1.175 118 A CA 1.442 53.485 52.037 0.010 0.000 0.627 118 A CB -0.798 18.206 19.000 0.006 0.000 0.815 118 A HN 0.178 nan 8.150 nan 0.000 0.443 119 V N -0.023 119.935 119.914 0.072 0.000 2.343 119 V HA -0.315 3.808 4.120 0.006 0.000 0.247 119 V C 2.638 178.771 176.094 0.064 0.000 1.051 119 V CA 2.220 64.577 62.300 0.095 0.000 1.036 119 V CB -0.690 31.254 31.823 0.201 0.000 0.654 119 V HN 0.574 nan 8.190 nan 0.000 0.451 120 M N -0.829 118.807 119.600 0.061 0.000 2.117 120 M HA -0.168 4.315 4.480 0.006 0.000 0.262 120 M C 2.165 178.478 176.300 0.021 0.000 1.065 120 M CA 1.911 57.235 55.300 0.040 0.000 1.114 120 M CB -0.446 32.172 32.600 0.030 0.000 1.361 120 M HN 0.282 nan 8.290 nan 0.000 0.408 121 L N 0.011 121.241 121.223 0.013 0.000 2.109 121 L HA -0.136 4.208 4.340 0.006 0.000 0.207 121 L C 3.087 179.963 176.870 0.010 0.000 1.086 121 L CA 1.636 56.479 54.840 0.005 0.000 0.760 121 L CB -1.230 40.828 42.059 -0.002 0.000 0.910 121 L HN 0.380 nan 8.230 nan 0.000 0.437 122 E N 0.628 120.837 120.200 0.016 0.000 2.072 122 E HA -0.136 4.217 4.350 0.006 0.000 0.191 122 E C 2.023 178.631 176.600 0.013 0.000 0.985 122 E CA 1.364 57.774 56.400 0.016 0.000 0.801 122 E CB -0.784 28.928 29.700 0.020 0.000 0.750 122 E HN 0.524 nan 8.360 nan 0.000 0.452 123 L N -0.260 120.972 121.223 0.015 0.000 2.418 123 L HA 0.091 4.434 4.340 0.006 0.000 0.218 123 L C 0.522 177.399 176.870 0.012 0.000 1.125 123 L CA 0.735 55.582 54.840 0.012 0.000 0.835 123 L CB -0.102 41.964 42.059 0.012 0.000 0.953 123 L HN 0.391 nan 8.230 nan 0.000 0.454 124 E N 0.748 120.956 120.200 0.013 0.000 2.476 124 E HA -0.244 4.109 4.350 0.006 0.000 0.251 124 E C 0.046 176.655 176.600 0.016 0.000 1.130 124 E CA 0.355 56.761 56.400 0.011 0.000 0.736 124 E CB -1.253 28.452 29.700 0.009 0.000 1.298 124 E HN 0.642 nan 8.360 nan 0.000 0.400 125 R N -1.922 118.592 120.500 0.023 0.000 2.692 125 R HA 0.580 4.923 4.340 0.006 0.000 0.269 125 R C -3.243 173.087 176.300 0.050 0.000 1.030 125 R CA -1.859 54.262 56.100 0.035 0.000 0.882 125 R CB 1.577 31.896 30.300 0.032 0.000 1.250 125 R HN -0.235 nan 8.270 nan 0.000 0.465 126 P HA 0.157 nan 4.420 nan 0.000 0.277 126 P C -0.578 176.793 177.300 0.117 0.000 1.271 126 P CA -0.620 62.541 63.100 0.103 0.000 0.795 126 P CB 0.555 32.352 31.700 0.161 0.000 1.101 127 L N 0.514 121.811 121.223 0.124 0.000 2.464 127 L HA 0.203 4.547 4.340 0.006 0.000 0.264 127 L C 1.542 178.529 176.870 0.194 0.000 1.199 127 L CA 0.683 55.597 54.840 0.123 0.000 0.818 127 L CB -0.490 41.628 42.059 0.099 0.000 1.102 127 L HN 0.518 nan 8.230 nan 0.000 0.473 128 T N -2.000 112.646 114.554 0.153 0.000 2.816 128 T HA 0.160 4.514 4.350 0.006 0.000 0.282 128 T C 0.960 175.802 174.700 0.237 0.000 0.993 128 T CA -0.308 61.914 62.100 0.203 0.000 0.994 128 T CB 0.562 69.485 68.868 0.092 0.000 1.025 128 T HN 0.696 nan 8.240 nan 0.000 0.529 129 E N 0.288 120.692 120.200 0.340 0.000 2.110 129 E HA -0.178 4.175 4.350 0.006 0.000 0.193 129 E C 2.161 178.763 176.600 0.005 0.000 0.988 129 E CA 1.428 57.990 56.400 0.271 0.000 0.804 129 E CB -0.293 29.676 29.700 0.449 0.000 0.745 129 E HN 0.792 nan 8.360 nan 0.000 0.458 130 S N -0.223 115.478 115.700 0.002 0.000 2.423 130 S HA -0.184 4.289 4.470 0.006 0.000 0.231 130 S C 1.909 176.444 174.600 -0.108 0.000 1.014 130 S CA 1.023 59.175 58.200 -0.081 0.000 0.965 130 S CB -0.166 63.006 63.200 -0.046 0.000 0.785 130 S HN 0.320 nan 8.310 nan 0.000 0.495 131 Q N 0.647 120.412 119.800 -0.057 0.000 2.096 131 Q HA 0.195 4.539 4.340 0.006 0.000 0.197 131 Q C 2.184 178.140 176.000 -0.073 0.000 0.964 131 Q CA 1.373 57.149 55.803 -0.045 0.000 0.838 131 Q CB -0.352 28.387 28.738 0.002 0.000 0.906 131 Q HN 0.582 nan 8.270 nan 0.000 0.444 132 I N 0.840 121.344 120.570 -0.110 0.000 2.226 132 I HA -0.325 3.848 4.170 0.006 0.000 0.245 132 I C 2.314 178.225 176.117 -0.342 0.000 1.100 132 I CA 1.294 62.478 61.300 -0.193 0.000 1.374 132 I CB -0.227 37.610 38.000 -0.272 0.000 1.057 132 I HN 0.274 nan 8.210 nan 0.000 0.413 133 Q N 0.019 119.508 119.800 -0.517 0.000 2.096 133 Q HA -0.182 4.162 4.340 0.006 0.000 0.204 133 Q C 2.437 178.172 176.000 -0.442 0.000 0.982 133 Q CA 1.640 56.973 55.803 -0.784 0.000 0.850 133 Q CB -0.183 28.058 28.738 -0.828 0.000 0.901 133 Q HN 0.397 nan 8.270 nan 0.000 0.422 134 V N 0.128 119.884 119.914 -0.264 0.000 2.295 134 V HA -0.234 3.889 4.120 0.006 0.000 0.246 134 V C 2.247 178.276 176.094 -0.108 0.000 1.049 134 V CA 1.512 63.721 62.300 -0.151 0.000 1.024 134 V CB -0.506 31.267 31.823 -0.083 0.000 0.648 134 V HN 0.184 nan 8.190 nan 0.000 0.447 135 V N -0.891 118.973 119.914 -0.084 0.000 2.295 135 V HA -0.313 3.810 4.120 0.006 0.000 0.246 135 V C 2.577 178.608 176.094 -0.104 0.000 1.049 135 V CA 2.199 64.463 62.300 -0.061 0.000 1.024 135 V CB -0.755 31.041 31.823 -0.045 0.000 0.648 135 V HN 0.774 nan 8.190 nan 0.000 0.447 136 C N 0.883 120.087 119.300 -0.160 0.000 2.413 136 C HA -0.210 4.253 4.460 0.006 0.000 0.277 136 C C 3.006 177.922 174.990 -0.123 0.000 1.228 136 C CA 1.989 60.912 59.018 -0.158 0.000 1.731 136 C CB -0.793 26.787 27.740 -0.268 0.000 2.042 136 C HN 0.666 nan 8.230 nan 0.000 0.468 137 K N 0.728 121.028 120.400 -0.168 0.000 2.057 137 K HA -0.167 4.156 4.320 0.006 0.000 0.207 137 K C 2.071 178.656 176.600 -0.026 0.000 1.049 137 K CA 2.071 58.300 56.287 -0.096 0.000 0.931 137 K CB -0.687 31.736 32.500 -0.129 0.000 0.714 137 K HN 0.717 nan 8.250 nan 0.000 0.440 138 Q N -0.533 119.250 119.800 -0.030 0.000 2.123 138 Q HA -0.052 4.292 4.340 0.006 0.000 0.199 138 Q C 1.996 178.003 176.000 0.012 0.000 0.966 138 Q CA 1.725 57.533 55.803 0.009 0.000 0.845 138 Q CB 0.001 28.742 28.738 0.006 0.000 0.907 138 Q HN 0.400 nan 8.270 nan 0.000 0.439 139 T N 1.692 116.233 114.554 -0.022 0.000 2.746 139 T HA -0.131 4.223 4.350 0.006 0.000 0.267 139 T C 1.746 176.437 174.700 -0.015 0.000 1.039 139 T CA 0.832 62.913 62.100 -0.033 0.000 1.142 139 T CB -0.205 68.625 68.868 -0.063 0.000 0.866 139 T HN 0.091 nan 8.240 nan 0.000 0.444 140 L N 1.602 122.834 121.223 0.016 0.000 2.083 140 L HA -0.077 4.267 4.340 0.006 0.000 0.209 140 L C 1.814 178.698 176.870 0.024 0.000 1.083 140 L CA 1.785 56.655 54.840 0.049 0.000 0.752 140 L CB -0.730 41.402 42.059 0.121 0.000 0.899 140 L HN 0.079 nan 8.230 nan 0.000 0.433 141 D N -0.310 120.112 120.400 0.037 0.000 2.117 141 D HA -0.155 4.488 4.640 0.006 0.000 0.197 141 D C 2.200 178.419 176.300 -0.133 0.000 0.987 141 D CA 1.506 55.537 54.000 0.051 0.000 0.829 141 D CB -0.174 40.731 40.800 0.174 0.000 0.961 141 D HN 0.474 nan 8.370 nan 0.000 0.460 142 A N 0.691 123.430 122.820 -0.135 0.000 1.858 142 A HA -0.123 4.201 4.320 0.006 0.000 0.216 142 A C 2.419 179.929 177.584 -0.124 0.000 1.190 142 A CA 0.935 52.836 52.037 -0.227 0.000 0.617 142 A CB -0.882 18.100 19.000 -0.030 0.000 0.827 142 A HN 0.206 nan 8.150 nan 0.000 0.443 143 L N -0.504 120.655 121.223 -0.107 0.000 2.042 143 L HA -0.235 4.108 4.340 0.006 0.000 0.210 143 L C 2.560 179.210 176.870 -0.367 0.000 1.076 143 L CA 1.837 56.538 54.840 -0.231 0.000 0.749 143 L CB -0.574 41.342 42.059 -0.238 0.000 0.893 143 L HN 0.607 nan 8.230 nan 0.000 0.432 144 N N -0.484 118.109 118.700 -0.178 0.000 2.120 144 N HA -0.290 4.453 4.740 0.006 0.000 0.188 144 N C 1.912 177.398 175.510 -0.041 0.000 1.024 144 N CA 1.349 54.348 53.050 -0.085 0.000 0.852 144 N CB -0.280 38.213 38.487 0.010 0.000 1.003 144 N HN 0.311 nan 8.380 nan 0.000 0.424 145 Y N 0.848 121.036 120.300 -0.186 0.000 2.128 145 Y HA -0.141 4.412 4.550 0.006 0.000 0.284 145 Y C 1.878 177.734 175.900 -0.074 0.000 1.154 145 Y CA 1.621 59.629 58.100 -0.154 0.000 1.149 145 Y CB -0.363 37.877 38.460 -0.366 0.000 0.976 145 Y HN 0.103 nan 8.280 nan 0.000 0.505 146 L N -0.649 120.573 121.223 -0.002 0.000 2.012 146 L HA -0.319 4.024 4.340 0.006 0.000 0.210 146 L C 2.481 179.406 176.870 0.092 0.000 1.073 146 L CA 2.087 56.951 54.840 0.039 0.000 0.748 146 L CB -0.928 41.240 42.059 0.182 0.000 0.891 146 L HN 0.401 nan 8.230 nan 0.000 0.431 147 H N -0.875 118.195 119.070 -0.000 0.000 2.353 147 H HA -0.165 4.395 4.556 0.006 0.000 0.300 147 H C 1.892 177.061 175.328 -0.265 0.000 1.090 147 H CA 0.806 56.794 56.048 -0.100 0.000 1.327 147 H CB 0.096 29.817 29.762 -0.069 0.000 1.383 147 H HN 0.326 nan 8.280 nan 0.000 0.508 148 D N 0.414 120.767 120.400 -0.079 0.000 2.158 148 D HA -0.123 4.520 4.640 0.006 0.000 0.197 148 D C 1.187 177.375 176.300 -0.187 0.000 0.995 148 D CA 0.999 54.910 54.000 -0.147 0.000 0.846 148 D CB -0.240 40.477 40.800 -0.138 0.000 0.941 148 D HN 0.355 nan 8.370 nan 0.000 0.456 149 N N 0.606 119.166 118.700 -0.233 0.000 2.276 149 N HA -0.011 4.732 4.740 0.006 0.000 0.212 149 N C -0.182 175.289 175.510 -0.065 0.000 1.127 149 N CA 0.101 53.028 53.050 -0.206 0.000 0.834 149 N CB 0.626 38.890 38.487 -0.372 0.000 1.014 149 N HN 0.008 nan 8.380 nan 0.000 0.491 150 K N -0.131 120.262 120.400 -0.011 0.000 3.230 150 K HA -0.160 4.164 4.320 0.006 0.000 0.285 150 K C -0.325 176.461 176.600 0.310 0.000 1.196 150 K CA 0.565 56.948 56.287 0.159 0.000 0.838 150 K CB -2.146 30.418 32.500 0.106 0.000 1.262 150 K HN 0.339 nan 8.250 nan 0.000 0.492 151 I N 1.357 122.103 120.570 0.293 0.000 2.377 151 I HA 0.357 4.531 4.170 0.006 0.000 0.293 151 I C 0.715 177.079 176.117 0.411 0.000 0.987 151 I CA -0.890 60.568 61.300 0.264 0.000 1.185 151 I CB 1.068 39.161 38.000 0.155 0.000 1.341 151 I HN -0.042 nan 8.210 nan 0.000 0.455 152 I N 5.215 125.929 120.570 0.241 0.000 2.336 152 I HA 0.174 4.348 4.170 0.006 0.000 0.292 152 I C 1.294 177.558 176.117 0.245 0.000 0.991 152 I CA -0.509 60.922 61.300 0.219 0.000 1.227 152 I CB 1.220 39.184 38.000 -0.059 0.000 1.366 152 I HN 0.681 nan 8.210 nan 0.000 0.466 153 H N 7.352 126.569 119.070 0.245 0.000 2.293 153 H HA -0.062 4.498 4.556 0.006 0.000 0.300 153 H C 1.064 176.440 175.328 0.080 0.000 1.082 153 H CA 2.126 58.280 56.048 0.176 0.000 1.308 153 H CB 0.406 30.225 29.762 0.094 0.000 1.375 153 H HN 0.637 nan 8.280 nan 0.000 0.495 154 R N -0.882 119.789 120.500 0.285 0.000 3.840 154 R HA -0.181 4.162 4.340 0.006 0.000 0.464 154 R C -0.410 175.997 176.300 0.178 0.000 0.986 154 R CA 1.207 57.405 56.100 0.163 0.000 1.305 154 R CB -1.597 28.744 30.300 0.068 0.000 1.950 154 R HN 0.341 nan 8.270 nan 0.000 0.526 155 D N 0.286 120.899 120.400 0.355 0.000 2.992 155 D HA 0.181 4.824 4.640 0.006 0.000 0.372 155 D C -1.059 175.273 176.300 0.053 0.000 1.374 155 D CA -0.420 53.697 54.000 0.195 0.000 0.769 155 D CB 0.434 41.318 40.800 0.139 0.000 1.215 155 D HN 0.048 nan 8.370 nan 0.000 0.473 156 L N 2.078 123.239 121.223 -0.104 0.000 2.410 156 L HA 0.411 4.754 4.340 0.006 0.000 0.273 156 L C -0.148 176.638 176.870 -0.140 0.000 1.152 156 L CA 0.670 55.325 54.840 -0.309 0.000 0.855 156 L CB 0.019 41.911 42.059 -0.278 0.000 1.129 156 L HN 0.220 nan 8.230 nan 0.000 0.463 157 K N 3.213 123.516 120.400 -0.161 0.000 2.711 157 K HA 0.576 4.899 4.320 0.006 0.000 0.294 157 K C -0.161 176.359 176.600 -0.133 0.000 1.037 157 K CA -0.338 55.883 56.287 -0.109 0.000 0.858 157 K CB 0.502 32.962 32.500 -0.067 0.000 1.521 157 K HN 0.287 nan 8.250 nan 0.000 0.386 158 A N 0.700 123.451 122.820 -0.115 0.000 2.019 158 A HA -0.000 4.323 4.320 0.006 0.000 0.219 158 A C 1.906 179.403 177.584 -0.146 0.000 1.164 158 A CA 1.943 53.898 52.037 -0.136 0.000 0.644 158 A CB -1.170 17.765 19.000 -0.107 0.000 0.805 158 A HN 0.846 nan 8.150 nan 0.000 0.449 159 G N -0.738 107.995 108.800 -0.112 0.000 2.559 159 G HA2 -0.142 3.822 3.960 0.006 0.000 0.216 159 G HA3 -0.142 3.822 3.960 0.006 0.000 0.216 159 G C 0.920 175.751 174.900 -0.115 0.000 1.126 159 G CA 0.785 45.825 45.100 -0.100 0.000 0.778 159 G HN 0.509 nan 8.290 nan 0.000 0.543 160 N N -0.122 118.495 118.700 -0.138 0.000 2.204 160 N HA 0.243 4.986 4.740 0.006 0.000 0.219 160 N C -0.320 175.079 175.510 -0.184 0.000 1.151 160 N CA -0.083 52.879 53.050 -0.147 0.000 0.867 160 N CB 0.911 39.313 38.487 -0.141 0.000 1.043 160 N HN 0.233 nan 8.380 nan 0.000 0.516 161 I N 1.605 122.044 120.570 -0.219 0.000 2.362 161 I HA 0.327 4.501 4.170 0.006 0.000 0.289 161 I C -0.503 175.402 176.117 -0.354 0.000 0.994 161 I CA -0.524 60.614 61.300 -0.270 0.000 1.158 161 I CB 1.437 39.258 38.000 -0.299 0.000 1.315 161 I HN -0.318 nan 8.210 nan 0.000 0.451 162 L N 6.005 127.045 121.223 -0.305 0.000 2.346 162 L HA 0.555 4.898 4.340 0.006 0.000 0.274 162 L C -0.757 175.951 176.870 -0.270 0.000 1.007 162 L CA -0.592 54.077 54.840 -0.285 0.000 0.818 162 L CB 1.709 43.667 42.059 -0.169 0.000 1.284 162 L HN 0.396 nan 8.230 nan 0.000 0.424 163 F N 0.563 120.457 119.950 -0.093 0.000 2.394 163 F HA 0.308 4.839 4.527 0.006 0.000 0.340 163 F C 1.173 176.911 175.800 -0.102 0.000 1.105 163 F CA -0.600 57.350 58.000 -0.083 0.000 1.124 163 F CB 1.858 40.815 39.000 -0.072 0.000 1.145 163 F HN 0.489 nan 8.300 nan 0.000 0.505 164 T N -0.393 114.245 114.554 0.141 0.000 2.847 164 T HA 0.186 4.540 4.350 0.006 0.000 0.279 164 T C 1.122 175.843 174.700 0.036 0.000 0.984 164 T CA -0.932 61.196 62.100 0.046 0.000 0.988 164 T CB 1.244 70.134 68.868 0.036 0.000 1.040 164 T HN 0.359 nan 8.240 nan 0.000 0.528 165 L N 0.710 121.945 121.223 0.021 0.000 2.187 165 L HA -0.022 4.321 4.340 0.006 0.000 0.213 165 L C 2.271 179.140 176.870 -0.001 0.000 1.100 165 L CA 1.732 56.580 54.840 0.015 0.000 0.765 165 L CB -1.407 40.674 42.059 0.037 0.000 0.904 165 L HN 0.830 nan 8.230 nan 0.000 0.437 166 D N -1.263 119.140 120.400 0.006 0.000 2.340 166 D HA 0.172 4.815 4.640 0.006 0.000 0.220 166 D C 1.807 178.097 176.300 -0.016 0.000 1.039 166 D CA 0.952 54.949 54.000 -0.004 0.000 0.866 166 D CB 0.457 41.260 40.800 0.004 0.000 0.913 166 D HN 0.539 nan 8.370 nan 0.000 0.523 167 G N 1.553 110.340 108.800 -0.022 0.000 2.143 167 G HA2 -0.205 3.759 3.960 0.006 0.000 0.249 167 G HA3 -0.205 3.759 3.960 0.006 0.000 0.249 167 G C -0.051 174.868 174.900 0.032 0.000 0.981 167 G CA -0.110 44.965 45.100 -0.042 0.000 0.665 167 G HN 0.218 nan 8.290 nan 0.000 0.528 168 D N -0.112 120.326 120.400 0.063 0.000 2.437 168 D HA 0.682 5.325 4.640 0.006 0.000 0.259 168 D C 0.825 177.206 176.300 0.136 0.000 1.118 168 D CA 0.210 54.256 54.000 0.077 0.000 1.017 168 D CB 1.563 42.384 40.800 0.035 0.000 1.120 168 D HN 0.609 nan 8.370 nan 0.000 0.541 169 I N -2.998 117.617 120.570 0.076 0.000 2.846 169 I HA 0.552 4.725 4.170 0.006 0.000 0.307 169 I C -0.773 175.340 176.117 -0.006 0.000 1.053 169 I CA -0.618 60.689 61.300 0.012 0.000 1.050 169 I CB 1.778 39.734 38.000 -0.073 0.000 1.239 169 I HN 0.023 nan 8.210 nan 0.000 0.439 170 K N 3.657 124.034 120.400 -0.038 0.000 2.378 170 K HA 0.579 4.902 4.320 0.006 0.000 0.252 170 K C -1.537 175.045 176.600 -0.031 0.000 0.931 170 K CA -0.937 55.347 56.287 -0.005 0.000 0.794 170 K CB 2.346 34.853 32.500 0.012 0.000 1.181 170 K HN 0.586 nan 8.250 nan 0.000 0.425 171 L N 2.380 123.615 121.223 0.020 0.000 2.349 171 L HA 0.581 4.925 4.340 0.006 0.000 0.275 171 L C -0.683 176.218 176.870 0.052 0.000 1.115 171 L CA 0.446 55.286 54.840 -0.000 0.000 0.820 171 L CB 0.971 43.058 42.059 0.047 0.000 1.135 171 L HN 0.850 nan 8.230 nan 0.000 0.445 172 A N 3.010 125.787 122.820 -0.072 0.000 2.524 172 A HA 0.659 4.982 4.320 0.006 0.000 0.286 172 A C -0.748 176.660 177.584 -0.293 0.000 1.203 172 A CA -0.275 51.707 52.037 -0.091 0.000 0.736 172 A CB 0.744 19.727 19.000 -0.027 0.000 1.322 172 A HN 0.727 nan 8.150 nan 0.000 0.424 173 D N -1.511 118.745 120.400 -0.240 0.000 4.161 173 D HA -0.137 4.506 4.640 0.006 0.000 0.246 173 D C -0.890 175.087 176.300 -0.539 0.000 1.064 173 D CA 0.733 54.598 54.000 -0.225 0.000 1.187 173 D CB -1.162 39.574 40.800 -0.108 0.000 0.871 173 D HN 0.445 nan 8.370 nan 0.000 0.413 174 F N 0.605 120.481 119.950 -0.124 0.000 2.750 174 F HA 0.365 4.895 4.527 0.005 0.000 0.297 174 F C 2.182 177.912 175.800 -0.117 0.000 1.138 174 F CA 0.026 57.895 58.000 -0.218 0.000 1.346 174 F CB 0.666 39.572 39.000 -0.156 0.000 0.965 174 F HN 0.363 nan 8.300 nan 0.000 0.514 175 G N 0.446 109.257 108.800 0.019 0.000 2.450 175 G HA2 -0.183 3.780 3.960 0.006 0.000 0.220 175 G HA3 -0.183 3.780 3.960 0.006 0.000 0.220 175 G C 1.285 176.198 174.900 0.021 0.000 1.130 175 G CA 1.628 46.757 45.100 0.049 0.000 0.760 175 G HN 0.383 nan 8.290 nan 0.000 0.557 176 V N -2.582 117.324 119.914 -0.013 0.000 3.166 176 V HA 0.446 4.569 4.120 0.006 0.000 0.332 176 V C 0.483 176.569 176.094 -0.013 0.000 1.434 176 V CA -0.516 61.777 62.300 -0.013 0.000 1.121 176 V CB 0.068 31.887 31.823 -0.007 0.000 1.062 176 V HN 0.040 nan 8.190 nan 0.000 0.489 177 S N 2.089 117.783 115.700 -0.010 0.000 2.573 177 S HA 0.689 5.162 4.470 0.006 0.000 0.277 177 S C 0.483 175.099 174.600 0.027 0.000 1.346 177 S CA 0.471 58.686 58.200 0.025 0.000 1.034 177 S CB 1.158 64.429 63.200 0.118 0.000 0.879 177 S HN 1.098 nan 8.310 nan 0.000 0.528 178 A N 2.316 125.152 122.820 0.027 0.000 2.317 178 A HA 0.604 4.927 4.320 0.006 0.000 0.327 178 A C -0.173 177.431 177.584 0.034 0.000 1.178 178 A CA -0.683 51.358 52.037 0.008 0.000 0.817 178 A CB 0.633 19.613 19.000 -0.032 0.000 1.189 178 A HN 0.706 nan 8.150 nan 0.000 0.489 179 K N 2.439 122.855 120.400 0.028 0.000 2.483 179 K HA 0.265 4.589 4.320 0.006 0.000 0.256 179 K C -0.658 175.967 176.600 0.042 0.000 0.961 179 K CA -0.540 55.772 56.287 0.042 0.000 0.873 179 K CB 0.561 33.072 32.500 0.019 0.000 1.107 179 K HN 0.715 nan 8.250 nan 0.000 0.432 180 N N 2.136 120.879 118.700 0.071 0.000 2.268 180 N HA -0.054 4.689 4.740 0.006 0.000 0.204 180 N C 0.938 176.485 175.510 0.062 0.000 1.124 180 N CA 0.334 53.425 53.050 0.069 0.000 0.838 180 N CB 0.785 39.340 38.487 0.113 0.000 0.994 180 N HN 0.708 nan 8.380 nan 0.000 0.489 181 T N -2.690 111.893 114.554 0.047 0.000 2.812 181 T HA -0.113 4.240 4.350 0.006 0.000 0.264 181 T C 2.083 176.800 174.700 0.028 0.000 1.042 181 T CA 0.726 62.846 62.100 0.033 0.000 1.140 181 T CB -0.125 68.755 68.868 0.020 0.000 0.870 181 T HN 0.002 nan 8.240 nan 0.000 0.445 182 R N 1.430 121.946 120.500 0.027 0.000 2.115 182 R HA -0.008 4.336 4.340 0.006 0.000 0.226 182 R C 2.958 179.273 176.300 0.024 0.000 1.100 182 R CA 1.845 57.960 56.100 0.025 0.000 0.980 182 R CB -1.603 28.712 30.300 0.026 0.000 0.875 182 R HN 0.920 nan 8.270 nan 0.000 0.445 183 T N -1.721 112.849 114.554 0.027 0.000 2.942 183 T HA 0.097 4.451 4.350 0.006 0.000 0.265 183 T C 2.058 176.777 174.700 0.033 0.000 1.062 183 T CA 1.333 63.449 62.100 0.027 0.000 1.139 183 T CB -0.268 68.613 68.868 0.023 0.000 0.883 183 T HN 0.377 nan 8.240 nan 0.000 0.468 184 I N 1.322 121.915 120.570 0.039 0.000 2.252 184 I HA -0.161 4.012 4.170 0.006 0.000 0.245 184 I C 3.082 179.220 176.117 0.035 0.000 1.102 184 I CA 1.353 62.678 61.300 0.041 0.000 1.385 184 I CB -0.398 37.629 38.000 0.044 0.000 1.064 184 I HN 0.256 nan 8.210 nan 0.000 0.414 185 Q N 0.351 120.166 119.800 0.026 0.000 2.061 185 Q HA -0.280 4.063 4.340 0.006 0.000 0.204 185 Q C 2.719 178.730 176.000 0.020 0.000 0.984 185 Q CA 2.520 58.334 55.803 0.017 0.000 0.846 185 Q CB -0.352 28.394 28.738 0.012 0.000 0.902 185 Q HN 0.571 nan 8.270 nan 0.000 0.421 186 R N 0.654 121.168 120.500 0.024 0.000 2.115 186 R HA -0.069 4.275 4.340 0.006 0.000 0.230 186 R C 2.175 178.501 176.300 0.043 0.000 1.111 186 R CA 1.835 57.951 56.100 0.027 0.000 0.976 186 R CB -1.702 28.612 30.300 0.024 0.000 0.870 186 R HN 0.442 nan 8.270 nan 0.000 0.445 187 R N 1.380 121.909 120.500 0.048 0.000 2.073 187 R HA -0.044 4.299 4.340 0.006 0.000 0.229 187 R C 1.989 178.351 176.300 0.102 0.000 1.120 187 R CA 1.442 57.582 56.100 0.065 0.000 0.967 187 R CB -1.038 29.294 30.300 0.053 0.000 0.862 187 R HN 0.582 nan 8.270 nan 0.000 0.436 188 D N 0.444 120.897 120.400 0.088 0.000 2.378 188 D HA 0.019 4.662 4.640 0.006 0.000 0.222 188 D C -0.056 176.306 176.300 0.104 0.000 0.980 188 D CA 0.633 54.702 54.000 0.115 0.000 0.907 188 D CB -0.150 40.685 40.800 0.059 0.000 0.899 188 D HN 0.343 nan 8.370 nan 0.000 0.527 189 S N -0.030 115.715 115.700 0.075 0.000 2.465 189 S HA 0.461 4.935 4.470 0.006 0.000 0.279 189 S C -0.510 174.161 174.600 0.119 0.000 1.201 189 S CA -0.710 57.488 58.200 -0.003 0.000 1.053 189 S CB -0.114 63.087 63.200 0.001 0.000 0.953 189 S HN 0.152 nan 8.310 nan 0.000 0.488 190 F N 3.252 123.206 119.950 0.006 0.000 2.685 190 F HA 0.775 5.305 4.527 0.006 0.000 0.315 190 F C -1.402 174.403 175.800 0.008 0.000 1.126 190 F CA -1.342 56.664 58.000 0.010 0.000 0.950 190 F CB 0.969 39.979 39.000 0.016 0.000 1.360 190 F HN 0.182 nan 8.300 nan 0.000 0.469 191 I N 1.109 121.833 120.570 0.258 0.000 2.865 191 I HA 0.713 4.887 4.170 0.006 0.000 0.302 191 I C 0.454 176.706 176.117 0.225 0.000 1.140 191 I CA -0.199 61.189 61.300 0.148 0.000 1.021 191 I CB 1.140 39.182 38.000 0.069 0.000 1.233 191 I HN 1.168 nan 8.210 nan 0.000 0.427 192 G N 3.652 112.552 108.800 0.166 0.000 2.877 192 G HA2 -0.169 3.795 3.960 0.006 0.000 0.279 192 G HA3 -0.169 3.795 3.960 0.006 0.000 0.279 192 G C -0.320 174.679 174.900 0.165 0.000 1.431 192 G CA -0.646 44.548 45.100 0.156 0.000 0.883 192 G HN 0.646 nan 8.290 nan 0.000 0.547 193 T N 2.994 117.585 114.554 0.062 0.000 2.737 193 T HA 0.526 4.879 4.350 0.006 0.000 0.296 193 T C -1.911 172.618 174.700 -0.285 0.000 0.922 193 T CA -0.212 61.768 62.100 -0.200 0.000 1.079 193 T CB 1.556 70.155 68.868 -0.449 0.000 0.892 193 T HN 0.578 nan 8.240 nan 0.000 0.514 194 P HA 0.278 nan 4.420 nan 0.000 0.226 194 P C -0.118 177.007 177.300 -0.291 0.000 1.832 194 P CA -0.521 62.451 63.100 -0.212 0.000 1.092 194 P CB -0.203 31.193 31.700 -0.507 0.000 1.873 195 Y N -0.661 119.428 120.300 -0.352 0.000 2.421 195 Y HA -0.056 4.497 4.550 0.006 0.000 0.292 195 Y C 1.613 177.129 175.900 -0.640 0.000 1.136 195 Y CA 0.781 58.451 58.100 -0.717 0.000 1.255 195 Y CB -0.090 37.571 38.460 -1.333 0.000 0.991 195 Y HN 0.339 nan 8.280 nan 0.000 0.552 196 W N -0.904 120.432 121.300 0.060 0.000 3.316 196 W HA 0.242 4.906 4.660 0.006 0.000 0.327 196 W C 0.328 176.824 176.519 -0.038 0.000 1.232 196 W CA -0.429 56.925 57.345 0.016 0.000 1.805 196 W CB -0.270 29.200 29.460 0.017 0.000 1.090 196 W HN -0.028 nan 8.180 nan 0.000 0.654 197 M N 1.684 121.322 119.600 0.063 0.000 2.188 197 M HA 0.396 4.880 4.480 0.006 0.000 0.354 197 M C 0.594 176.882 176.300 -0.021 0.000 1.342 197 M CA 0.102 55.391 55.300 -0.018 0.000 1.117 197 M CB 0.815 33.326 32.600 -0.148 0.000 1.670 197 M HN -0.119 nan 8.290 nan 0.000 0.466 198 A N 7.071 129.887 122.820 -0.006 0.000 2.462 198 A HA 0.300 4.624 4.320 0.006 0.000 0.243 198 A C -2.013 175.558 177.584 -0.022 0.000 1.076 198 A CA -1.230 50.803 52.037 -0.007 0.000 0.773 198 A CB -0.439 18.561 19.000 -0.000 0.000 1.010 198 A HN 0.739 nan 8.150 nan 0.000 0.493 199 P HA -0.190 nan 4.420 nan 0.000 0.219 199 P C 1.279 178.570 177.300 -0.016 0.000 1.146 199 P CA 1.533 64.620 63.100 -0.022 0.000 0.808 199 P CB 0.160 31.850 31.700 -0.017 0.000 0.779 200 E N -0.250 119.943 120.200 -0.012 0.000 2.208 200 E HA -0.071 4.283 4.350 0.006 0.000 0.193 200 E C 1.671 178.269 176.600 -0.004 0.000 0.988 200 E CA 1.120 57.516 56.400 -0.007 0.000 0.828 200 E CB -1.169 28.526 29.700 -0.008 0.000 0.763 200 E HN 0.119 nan 8.360 nan 0.000 0.478 201 V N 1.437 121.346 119.914 -0.009 0.000 2.446 201 V HA -0.154 3.970 4.120 0.006 0.000 0.244 201 V C 2.710 178.799 176.094 -0.009 0.000 1.039 201 V CA 1.108 63.405 62.300 -0.006 0.000 1.045 201 V CB -0.228 31.586 31.823 -0.015 0.000 0.681 201 V HN 0.072 nan 8.190 nan 0.000 0.459 202 V N -0.231 119.666 119.914 -0.029 0.000 2.282 202 V HA -0.289 3.834 4.120 0.006 0.000 0.249 202 V C 2.290 178.384 176.094 -0.000 0.000 1.057 202 V CA 1.885 64.168 62.300 -0.028 0.000 1.032 202 V CB -0.585 31.213 31.823 -0.043 0.000 0.645 202 V HN 0.439 nan 8.190 nan 0.000 0.447 203 M N -1.572 118.028 119.600 -0.001 0.000 2.561 203 M HA 0.149 4.633 4.480 0.006 0.000 0.238 203 M C 0.927 177.234 176.300 0.012 0.000 1.131 203 M CA 0.166 55.469 55.300 0.005 0.000 1.046 203 M CB -1.202 31.398 32.600 0.000 0.000 1.532 203 M HN 0.605 nan 8.290 nan 0.000 0.497 204 C N 2.460 121.771 119.300 0.018 0.000 4.424 204 C HA -0.101 4.363 4.460 0.006 0.000 0.304 204 C C 0.654 175.657 174.990 0.021 0.000 1.344 204 C CA 0.203 59.236 59.018 0.024 0.000 2.033 204 C CB -2.432 25.323 27.740 0.025 0.000 1.264 204 C HN 0.499 nan 8.230 nan 0.000 0.750 205 E N -0.178 120.032 120.200 0.017 0.000 2.989 205 E HA 0.127 4.481 4.350 0.006 0.000 0.207 205 E C 0.958 177.567 176.600 0.015 0.000 0.989 205 E CA 0.488 56.898 56.400 0.017 0.000 1.186 205 E CB 0.551 30.257 29.700 0.010 0.000 1.141 205 E HN 0.889 nan 8.360 nan 0.000 0.454 206 T N -1.759 112.808 114.554 0.021 0.000 2.726 206 T HA 0.056 4.410 4.350 0.006 0.000 0.294 206 T C 1.643 176.361 174.700 0.030 0.000 1.013 206 T CA 0.164 62.275 62.100 0.018 0.000 0.996 206 T CB 1.211 70.093 68.868 0.024 0.000 1.016 206 T HN 0.020 nan 8.240 nan 0.000 0.529 207 S N -0.111 115.600 115.700 0.018 0.000 2.447 207 S HA -0.080 4.394 4.470 0.006 0.000 0.233 207 S C 1.698 176.353 174.600 0.092 0.000 1.006 207 S CA 0.509 58.729 58.200 0.033 0.000 0.957 207 S CB -0.550 62.643 63.200 -0.013 0.000 0.773 207 S HN 0.771 nan 8.310 nan 0.000 0.507 208 K N 0.885 121.340 120.400 0.090 0.000 2.155 208 K HA 0.049 4.373 4.320 0.006 0.000 0.203 208 K C 1.281 178.010 176.600 0.214 0.000 1.052 208 K CA 1.306 57.678 56.287 0.142 0.000 0.948 208 K CB -0.037 32.519 32.500 0.093 0.000 0.728 208 K HN 0.392 nan 8.250 nan 0.000 0.448 209 D N 0.062 120.540 120.400 0.131 0.000 2.366 209 D HA 0.026 4.670 4.640 0.006 0.000 0.205 209 D C 0.320 176.662 176.300 0.069 0.000 1.022 209 D CA 0.276 54.321 54.000 0.074 0.000 0.868 209 D CB 0.477 41.301 40.800 0.039 0.000 0.953 209 D HN 0.062 nan 8.370 nan 0.000 0.514 210 R N 1.079 121.652 120.500 0.121 0.000 2.490 210 R HA 0.163 4.507 4.340 0.006 0.000 0.278 210 R C -1.578 174.849 176.300 0.211 0.000 1.069 210 R CA -1.299 54.875 56.100 0.124 0.000 1.080 210 R CB 0.613 30.981 30.300 0.113 0.000 1.030 210 R HN -0.150 nan 8.270 nan 0.000 0.491 211 P HA -0.168 nan 4.420 nan 0.000 0.222 211 P C 0.682 178.129 177.300 0.244 0.000 1.147 211 P CA 0.941 64.147 63.100 0.177 0.000 0.790 211 P CB -0.034 31.717 31.700 0.084 0.000 0.780 212 Y N 1.598 121.961 120.300 0.104 0.000 2.030 212 Y HA -0.314 4.239 4.550 0.005 0.000 0.272 212 Y C 1.860 177.763 175.900 0.005 0.000 1.185 212 Y CA 2.081 60.209 58.100 0.046 0.000 1.120 212 Y CB -0.720 37.752 38.460 0.020 0.000 0.955 212 Y HN -0.077 nan 8.280 nan 0.000 0.495 213 D N -1.365 119.122 120.400 0.145 0.000 2.183 213 D HA -0.153 4.490 4.640 0.006 0.000 0.203 213 D C 1.912 178.044 176.300 -0.280 0.000 0.969 213 D CA 1.306 55.252 54.000 -0.089 0.000 0.842 213 D CB -0.493 40.203 40.800 -0.172 0.000 0.957 213 D HN 0.496 nan 8.370 nan 0.000 0.484 214 Y N 1.213 121.421 120.300 -0.153 0.000 2.352 214 Y HA -0.038 4.516 4.550 0.006 0.000 0.292 214 Y C 2.217 177.953 175.900 -0.275 0.000 1.136 214 Y CA 0.720 58.586 58.100 -0.390 0.000 1.227 214 Y CB -0.163 37.886 38.460 -0.685 0.000 0.991 214 Y HN -0.118 nan 8.280 nan 0.000 0.545 215 K N 0.067 120.449 120.400 -0.031 0.000 2.362 215 K HA -0.078 4.246 4.320 0.006 0.000 0.200 215 K C 2.261 178.877 176.600 0.026 0.000 1.046 215 K CA 0.615 56.908 56.287 0.010 0.000 0.952 215 K CB -0.208 32.263 32.500 -0.049 0.000 0.753 215 K HN 0.313 nan 8.250 nan 0.000 0.466 216 A N 1.918 124.720 122.820 -0.030 0.000 1.940 216 A HA -0.229 4.094 4.320 0.006 0.000 0.219 216 A C 1.509 179.172 177.584 0.132 0.000 1.176 216 A CA 1.889 53.934 52.037 0.014 0.000 0.631 216 A CB -0.336 18.640 19.000 -0.039 0.000 0.814 216 A HN 0.185 nan 8.150 nan 0.000 0.446 217 D N -0.378 120.122 120.400 0.168 0.000 2.178 217 D HA -0.094 4.549 4.640 0.006 0.000 0.201 217 D C 2.002 178.425 176.300 0.205 0.000 0.980 217 D CA 1.306 55.442 54.000 0.228 0.000 0.842 217 D CB -0.292 40.745 40.800 0.395 0.000 0.948 217 D HN 0.256 nan 8.370 nan 0.000 0.472 218 V N 0.656 120.702 119.914 0.219 0.000 2.358 218 V HA -0.171 3.953 4.120 0.006 0.000 0.246 218 V C 2.177 178.350 176.094 0.131 0.000 1.047 218 V CA 1.103 63.501 62.300 0.164 0.000 1.035 218 V CB -0.450 31.468 31.823 0.158 0.000 0.658 218 V HN 0.388 nan 8.190 nan 0.000 0.452 219 W N 1.258 122.553 121.300 -0.008 0.000 2.335 219 W HA -0.223 4.440 4.660 0.005 0.000 0.311 219 W C 2.445 178.952 176.519 -0.020 0.000 1.213 219 W CA 2.204 59.531 57.345 -0.029 0.000 1.274 219 W CB -0.470 28.968 29.460 -0.037 0.000 1.148 219 W HN 0.335 nan 8.180 nan 0.000 0.498 220 S N 1.262 117.104 115.700 0.237 0.000 2.399 220 S HA -0.216 4.258 4.470 0.006 0.000 0.231 220 S C 1.700 176.294 174.600 -0.009 0.000 1.022 220 S CA 1.340 59.610 58.200 0.116 0.000 0.983 220 S CB -0.789 62.485 63.200 0.123 0.000 0.803 220 S HN 0.267 nan 8.310 nan 0.000 0.480 221 L N 2.464 123.689 121.223 0.004 0.000 1.989 221 L HA -0.048 4.295 4.340 0.006 0.000 0.211 221 L C 2.296 179.146 176.870 -0.034 0.000 1.071 221 L CA 2.202 57.042 54.840 -0.001 0.000 0.749 221 L CB -1.437 40.662 42.059 0.066 0.000 0.890 221 L HN 0.293 nan 8.230 nan 0.000 0.431 222 G N 0.082 108.815 108.800 -0.110 0.000 2.476 222 G HA2 -0.267 3.696 3.960 0.006 0.000 0.218 222 G HA3 -0.267 3.696 3.960 0.006 0.000 0.218 222 G C 1.525 176.269 174.900 -0.260 0.000 1.164 222 G CA 1.151 46.123 45.100 -0.213 0.000 0.768 222 G HN 0.415 nan 8.290 nan 0.000 0.560 223 I N 1.452 121.837 120.570 -0.309 0.000 2.315 223 I HA -0.105 4.069 4.170 0.006 0.000 0.248 223 I C 2.883 178.917 176.117 -0.137 0.000 1.117 223 I CA 1.504 62.664 61.300 -0.234 0.000 1.404 223 I CB -1.661 36.244 38.000 -0.159 0.000 1.071 223 I HN 0.120 nan 8.210 nan 0.000 0.419 224 T N 1.920 116.412 114.554 -0.102 0.000 2.788 224 T HA -0.109 4.245 4.350 0.006 0.000 0.268 224 T C 2.155 176.813 174.700 -0.070 0.000 1.044 224 T CA 1.089 63.139 62.100 -0.082 0.000 1.139 224 T CB -0.339 68.480 68.868 -0.082 0.000 0.867 224 T HN 0.249 nan 8.240 nan 0.000 0.454 225 L N 0.250 121.445 121.223 -0.047 0.000 2.046 225 L HA -0.045 4.298 4.340 0.006 0.000 0.208 225 L C 2.491 179.360 176.870 -0.003 0.000 1.077 225 L CA 1.294 56.141 54.840 0.012 0.000 0.747 225 L CB -0.635 41.500 42.059 0.127 0.000 0.896 225 L HN 0.272 nan 8.230 nan 0.000 0.432 226 I N -0.234 120.271 120.570 -0.109 0.000 2.252 226 I HA -0.280 3.893 4.170 0.006 0.000 0.245 226 I C 2.652 178.691 176.117 -0.130 0.000 1.102 226 I CA 1.307 62.492 61.300 -0.191 0.000 1.385 226 I CB -0.364 37.492 38.000 -0.240 0.000 1.064 226 I HN 0.367 nan 8.210 nan 0.000 0.414 227 E N 1.397 121.536 120.200 -0.103 0.000 2.085 227 E HA -0.263 4.091 4.350 0.006 0.000 0.194 227 E C 2.323 178.888 176.600 -0.059 0.000 0.994 227 E CA 1.487 57.839 56.400 -0.081 0.000 0.801 227 E CB -0.046 29.609 29.700 -0.076 0.000 0.743 227 E HN 0.443 nan 8.360 nan 0.000 0.453 228 M N -0.133 119.437 119.600 -0.049 0.000 2.319 228 M HA -0.048 4.435 4.480 0.006 0.000 0.265 228 M C 2.277 178.584 176.300 0.011 0.000 1.068 228 M CA 1.131 56.420 55.300 -0.018 0.000 1.118 228 M CB 0.095 32.679 32.600 -0.026 0.000 1.395 228 M HN 0.199 nan 8.290 nan 0.000 0.435 229 A N 0.117 122.913 122.820 -0.039 0.000 2.021 229 A HA -0.048 4.275 4.320 0.006 0.000 0.216 229 A C 1.473 179.124 177.584 0.112 0.000 1.163 229 A CA 1.089 53.084 52.037 -0.070 0.000 0.676 229 A CB -0.099 18.575 19.000 -0.543 0.000 0.818 229 A HN 0.524 nan 8.150 nan 0.000 0.453 230 E N -1.611 118.609 120.200 0.032 0.000 2.759 230 E HA 0.394 4.747 4.350 0.006 0.000 0.220 230 E C 0.194 176.785 176.600 -0.015 0.000 0.974 230 E CA 0.110 56.538 56.400 0.047 0.000 1.148 230 E CB 0.366 30.077 29.700 0.018 0.000 1.059 230 E HN 0.447 nan 8.360 nan 0.000 0.493 231 I N -0.026 120.532 120.570 -0.020 0.000 4.205 231 I HA -0.427 3.746 4.170 0.006 0.000 0.094 231 I C 0.296 176.344 176.117 -0.115 0.000 0.521 231 I CA 1.684 62.952 61.300 -0.054 0.000 1.179 231 I CB -0.782 37.188 38.000 -0.051 0.000 1.046 231 I HN 0.153 nan 8.210 nan 0.000 0.179 232 E N 2.353 122.436 120.200 -0.196 0.000 2.277 232 E HA 0.441 4.795 4.350 0.006 0.000 0.266 232 E C -2.399 174.117 176.600 -0.140 0.000 0.901 232 E CA -1.748 54.495 56.400 -0.261 0.000 0.782 232 E CB 2.084 31.378 29.700 -0.677 0.000 1.228 232 E HN 0.067 nan 8.360 nan 0.000 0.424 233 P HA 0.215 nan 4.420 nan 0.000 0.276 233 P C -2.619 174.694 177.300 0.023 0.000 1.252 233 P CA -1.653 61.429 63.100 -0.030 0.000 0.802 233 P CB -0.417 31.274 31.700 -0.014 0.000 1.035 234 P HA -0.076 nan 4.420 nan 0.000 0.264 234 P C -0.015 177.103 177.300 -0.304 0.000 1.179 234 P CA 1.132 64.052 63.100 -0.301 0.000 0.763 234 P CB -0.412 30.963 31.700 -0.542 0.000 0.806 235 H N -0.293 118.793 119.070 0.026 0.000 3.257 235 H HA -0.191 4.369 4.556 0.006 0.000 0.222 235 H C 1.270 176.572 175.328 -0.043 0.000 1.143 235 H CA 1.299 57.329 56.048 -0.029 0.000 1.152 235 H CB -2.691 27.075 29.762 0.007 0.000 1.188 235 H HN 0.827 nan 8.280 nan 0.000 0.315 236 H N 1.202 120.313 119.070 0.068 0.000 2.489 236 H HA -0.039 4.520 4.556 0.006 0.000 0.293 236 H C 1.818 177.173 175.328 0.044 0.000 1.066 236 H CA 1.605 57.680 56.048 0.044 0.000 1.305 236 H CB 0.229 30.000 29.762 0.015 0.000 1.386 236 H HN 0.560 nan 8.280 nan 0.000 0.551 237 E N 2.077 122.025 120.200 -0.419 0.000 2.385 237 E HA -0.004 4.349 4.350 0.006 0.000 0.194 237 E C 0.427 176.978 176.600 -0.082 0.000 1.013 237 E CA -0.051 56.207 56.400 -0.236 0.000 0.866 237 E CB -0.096 29.418 29.700 -0.311 0.000 0.832 237 E HN 0.539 nan 8.360 nan 0.000 0.500 238 L N 2.081 123.276 121.223 -0.047 0.000 2.464 238 L HA 0.125 4.469 4.340 0.006 0.000 0.264 238 L C 0.956 177.824 176.870 -0.004 0.000 1.199 238 L CA -0.638 54.190 54.840 -0.021 0.000 0.818 238 L CB 0.066 42.113 42.059 -0.019 0.000 1.102 238 L HN 0.013 nan 8.230 nan 0.000 0.473 239 N N 2.196 120.891 118.700 -0.008 0.000 2.411 239 N HA -0.026 4.717 4.740 0.006 0.000 0.261 239 N C -1.782 173.731 175.510 0.004 0.000 1.248 239 N CA -0.962 52.087 53.050 -0.001 0.000 0.885 239 N CB 1.291 39.774 38.487 -0.006 0.000 1.062 239 N HN 0.285 nan 8.380 nan 0.000 0.471 240 P HA -0.166 nan 4.420 nan 0.000 0.217 240 P C 1.529 178.834 177.300 0.009 0.000 1.148 240 P CA 1.323 64.434 63.100 0.018 0.000 0.834 240 P CB 0.162 31.874 31.700 0.020 0.000 0.783 241 M N -1.731 117.870 119.600 0.001 0.000 2.358 241 M HA -0.108 4.376 4.480 0.006 0.000 0.264 241 M C 1.743 178.035 176.300 -0.014 0.000 1.064 241 M CA 1.532 56.829 55.300 -0.005 0.000 1.093 241 M CB -0.978 31.617 32.600 -0.007 0.000 1.401 241 M HN 0.037 nan 8.290 nan 0.000 0.440 242 R N -0.974 119.515 120.500 -0.020 0.000 2.290 242 R HA 0.106 4.449 4.340 0.006 0.000 0.197 242 R C 2.124 178.392 176.300 -0.054 0.000 0.913 242 R CA 0.135 56.212 56.100 -0.038 0.000 1.040 242 R CB 0.118 30.390 30.300 -0.046 0.000 0.992 242 R HN 0.167 nan 8.270 nan 0.000 0.500 243 V N 1.275 121.173 119.914 -0.027 0.000 2.295 243 V HA -0.246 3.878 4.120 0.006 0.000 0.246 243 V C 2.083 178.167 176.094 -0.015 0.000 1.049 243 V CA 1.555 63.848 62.300 -0.013 0.000 1.024 243 V CB -0.301 31.555 31.823 0.055 0.000 0.648 243 V HN 0.165 nan 8.190 nan 0.000 0.447 244 L N -0.794 120.424 121.223 -0.008 0.000 2.017 244 L HA -0.157 4.186 4.340 0.006 0.000 0.208 244 L C 2.271 179.118 176.870 -0.038 0.000 1.073 244 L CA 1.725 56.556 54.840 -0.015 0.000 0.745 244 L CB -1.267 40.782 42.059 -0.016 0.000 0.894 244 L HN 0.318 nan 8.230 nan 0.000 0.432 245 L N -0.259 120.936 121.223 -0.047 0.000 2.013 245 L HA -0.243 4.100 4.340 0.006 0.000 0.212 245 L C 2.577 179.398 176.870 -0.080 0.000 1.073 245 L CA 1.935 56.741 54.840 -0.056 0.000 0.753 245 L CB -0.691 41.336 42.059 -0.052 0.000 0.890 245 L HN 0.178 nan 8.230 nan 0.000 0.432 246 K N -0.036 120.286 120.400 -0.130 0.000 2.063 246 K HA -0.151 4.172 4.320 0.006 0.000 0.208 246 K C 1.939 178.449 176.600 -0.150 0.000 1.048 246 K CA 2.099 58.252 56.287 -0.224 0.000 0.928 246 K CB -0.502 31.706 32.500 -0.487 0.000 0.713 246 K HN 0.499 nan 8.250 nan 0.000 0.442 247 I N 0.321 120.854 120.570 -0.061 0.000 2.127 247 I HA -0.316 3.857 4.170 0.006 0.000 0.241 247 I C 2.322 178.437 176.117 -0.003 0.000 1.075 247 I CA 1.406 62.741 61.300 0.059 0.000 1.334 247 I CB -0.513 37.532 38.000 0.074 0.000 1.040 247 I HN 0.261 nan 8.210 nan 0.000 0.405 248 A N 0.753 123.547 122.820 -0.044 0.000 1.883 248 A HA -0.237 4.086 4.320 0.006 0.000 0.217 248 A C 2.348 179.911 177.584 -0.035 0.000 1.186 248 A CA 1.809 53.813 52.037 -0.054 0.000 0.624 248 A CB -0.486 18.482 19.000 -0.054 0.000 0.822 248 A HN 0.342 nan 8.150 nan 0.000 0.444 249 K N 0.074 120.454 120.400 -0.033 0.000 2.103 249 K HA 0.027 4.350 4.320 0.006 0.000 0.204 249 K C 0.411 177.008 176.600 -0.004 0.000 1.052 249 K CA 0.814 57.086 56.287 -0.024 0.000 0.945 249 K CB -0.081 32.397 32.500 -0.037 0.000 0.722 249 K HN 0.432 nan 8.250 nan 0.000 0.443 250 S N 1.438 117.145 115.700 0.012 0.000 2.610 250 S HA 0.133 4.607 4.470 0.006 0.000 0.273 250 S C 0.000 174.647 174.600 0.078 0.000 1.274 250 S CA -0.816 57.411 58.200 0.045 0.000 1.023 250 S CB 1.306 64.549 63.200 0.071 0.000 0.962 250 S HN 0.054 nan 8.310 nan 0.000 0.523 251 E N 1.756 122.000 120.200 0.073 0.000 2.442 251 E HA 0.138 4.491 4.350 0.006 0.000 0.260 251 E C -2.241 174.443 176.600 0.139 0.000 1.148 251 E CA -1.529 54.923 56.400 0.087 0.000 0.976 251 E CB -0.583 29.148 29.700 0.051 0.000 0.967 251 E HN 0.293 nan 8.360 nan 0.000 0.454 252 P HA 0.090 nan 4.420 nan 0.000 0.269 252 P C -2.289 175.019 177.300 0.013 0.000 1.209 252 P CA -0.715 62.486 63.100 0.168 0.000 0.776 252 P CB -0.320 31.432 31.700 0.086 0.000 0.876 253 P HA 0.147 nan 4.420 nan 0.000 0.272 253 P C -0.520 176.670 177.300 -0.183 0.000 1.230 253 P CA -0.013 63.018 63.100 -0.114 0.000 0.788 253 P CB 0.415 32.001 31.700 -0.190 0.000 0.949 254 T N -1.684 112.774 114.554 -0.161 0.000 2.907 254 T HA 0.566 4.919 4.350 0.006 0.000 0.290 254 T C 0.153 174.729 174.700 -0.207 0.000 1.066 254 T CA -1.044 60.939 62.100 -0.195 0.000 1.012 254 T CB 0.464 69.250 68.868 -0.136 0.000 1.184 254 T HN 0.141 nan 8.240 nan 0.000 0.522 255 L N 1.745 122.807 121.223 -0.269 0.000 2.499 255 L HA 0.360 4.703 4.340 0.006 0.000 0.273 255 L C 1.954 178.787 176.870 -0.062 0.000 1.195 255 L CA -0.333 54.363 54.840 -0.241 0.000 0.882 255 L CB 0.327 42.138 42.059 -0.413 0.000 1.133 255 L HN 1.043 nan 8.230 nan 0.000 0.483 256 A N 3.340 126.158 122.820 -0.005 0.000 1.933 256 A HA -0.130 4.194 4.320 0.006 0.000 0.218 256 A C 1.131 178.754 177.584 0.066 0.000 1.175 256 A CA 1.271 53.328 52.037 0.033 0.000 0.628 256 A CB -0.182 18.849 19.000 0.052 0.000 0.814 256 A HN 0.817 nan 8.150 nan 0.000 0.444 257 Q N -0.628 119.256 119.800 0.139 0.000 2.849 257 Q HA 0.191 4.535 4.340 0.006 0.000 0.289 257 Q C -2.084 174.004 176.000 0.147 0.000 1.012 257 Q CA -1.889 53.978 55.803 0.107 0.000 0.899 257 Q CB 1.296 30.078 28.738 0.072 0.000 1.235 257 Q HN 0.406 nan 8.270 nan 0.000 0.457 258 P HA -0.188 nan 4.420 nan 0.000 0.225 258 P C 1.180 178.529 177.300 0.082 0.000 1.148 258 P CA 1.200 64.391 63.100 0.151 0.000 0.779 258 P CB 0.301 32.029 31.700 0.046 0.000 0.780 259 S N 0.121 115.818 115.700 -0.004 0.000 2.447 259 S HA -0.068 4.405 4.470 0.006 0.000 0.233 259 S C 1.945 176.455 174.600 -0.150 0.000 1.006 259 S CA 0.377 58.547 58.200 -0.051 0.000 0.957 259 S CB -0.896 62.273 63.200 -0.052 0.000 0.773 259 S HN 0.144 nan 8.310 nan 0.000 0.507 260 R N -0.312 119.986 120.500 -0.337 0.000 2.285 260 R HA 0.098 4.442 4.340 0.006 0.000 0.213 260 R C -0.519 175.287 176.300 -0.823 0.000 1.068 260 R CA 0.569 56.224 56.100 -0.741 0.000 1.004 260 R CB -0.025 29.553 30.300 -1.204 0.000 0.873 260 R HN 0.532 nan 8.270 nan 0.000 0.467 261 W N -0.081 121.239 121.300 0.034 0.000 2.844 261 W HA 0.264 4.927 4.660 0.005 0.000 0.340 261 W C 0.131 176.704 176.519 0.091 0.000 1.093 261 W CA -1.125 56.278 57.345 0.096 0.000 1.212 261 W CB 1.082 30.524 29.460 -0.029 0.000 1.422 261 W HN -0.198 nan 8.180 nan 0.000 0.515 262 S N 0.215 116.170 115.700 0.425 0.000 2.584 262 S HA 0.058 4.532 4.470 0.006 0.000 0.270 262 S C 1.297 176.032 174.600 0.224 0.000 1.346 262 S CA 0.144 58.510 58.200 0.276 0.000 1.018 262 S CB 1.296 64.671 63.200 0.292 0.000 0.899 262 S HN 0.639 nan 8.310 nan 0.000 0.542 263 S N 2.105 117.897 115.700 0.153 0.000 2.419 263 S HA -0.164 4.310 4.470 0.006 0.000 0.233 263 S C 1.447 176.127 174.600 0.133 0.000 1.016 263 S CA 1.089 59.355 58.200 0.109 0.000 0.974 263 S CB -0.812 62.440 63.200 0.086 0.000 0.786 263 S HN 0.772 nan 8.310 nan 0.000 0.492 264 N N 0.934 119.758 118.700 0.207 0.000 2.216 264 N HA 0.056 4.800 4.740 0.006 0.000 0.183 264 N C 1.300 176.881 175.510 0.118 0.000 1.017 264 N CA 0.810 54.038 53.050 0.297 0.000 0.861 264 N CB -0.667 38.060 38.487 0.399 0.000 0.986 264 N HN 0.401 nan 8.380 nan 0.000 0.428 265 F N 2.509 122.311 119.950 -0.246 0.000 2.075 265 F HA -0.092 4.438 4.527 0.005 0.000 0.297 265 F C 1.903 177.390 175.800 -0.523 0.000 1.113 265 F CA 1.422 58.902 58.000 -0.867 0.000 1.218 265 F CB -0.484 38.295 39.000 -0.367 0.000 0.984 265 F HN -0.056 nan 8.300 nan 0.000 0.472 266 K N -0.309 120.003 120.400 -0.147 0.000 2.097 266 K HA -0.209 4.114 4.320 0.006 0.000 0.206 266 K C 1.830 178.328 176.600 -0.171 0.000 1.049 266 K CA 1.703 57.849 56.287 -0.236 0.000 0.933 266 K CB -0.394 32.017 32.500 -0.149 0.000 0.717 266 K HN 0.265 nan 8.250 nan 0.000 0.442 267 D N 0.239 120.594 120.400 -0.076 0.000 2.117 267 D HA -0.155 4.488 4.640 0.006 0.000 0.198 267 D C 1.644 177.821 176.300 -0.205 0.000 0.982 267 D CA 0.733 54.699 54.000 -0.057 0.000 0.828 267 D CB -0.019 40.852 40.800 0.119 0.000 0.967 267 D HN 0.098 nan 8.370 nan 0.000 0.464 268 F N 0.772 120.425 119.950 -0.496 0.000 2.065 268 F HA -0.169 4.361 4.527 0.006 0.000 0.298 268 F C 1.991 177.486 175.800 -0.508 0.000 1.112 268 F CA 1.390 58.919 58.000 -0.783 0.000 1.212 268 F CB -0.272 38.219 39.000 -0.848 0.000 0.975 268 F HN -0.003 nan 8.300 nan 0.000 0.476 269 L N -0.118 120.979 121.223 -0.211 0.000 2.043 269 L HA -0.311 4.032 4.340 0.006 0.000 0.212 269 L C 2.535 179.192 176.870 -0.355 0.000 1.075 269 L CA 1.769 56.448 54.840 -0.268 0.000 0.752 269 L CB -0.796 41.077 42.059 -0.309 0.000 0.891 269 L HN -0.056 nan 8.230 nan 0.000 0.432 270 K N -0.762 119.438 120.400 -0.333 0.000 2.211 270 K HA -0.097 4.226 4.320 0.006 0.000 0.203 270 K C 1.956 178.345 176.600 -0.351 0.000 1.050 270 K CA 0.789 56.901 56.287 -0.290 0.000 0.945 270 K CB -0.273 32.095 32.500 -0.220 0.000 0.732 270 K HN 0.289 nan 8.250 nan 0.000 0.451 271 K N -0.041 120.025 120.400 -0.557 0.000 2.217 271 K HA 0.097 4.421 4.320 0.006 0.000 0.202 271 K C 2.192 178.522 176.600 -0.450 0.000 1.051 271 K CA 0.964 56.807 56.287 -0.740 0.000 0.952 271 K CB -0.746 30.892 32.500 -1.437 0.000 0.736 271 K HN 0.302 nan 8.250 nan 0.000 0.453 272 C N 0.296 119.334 119.300 -0.436 0.000 2.538 272 C HA 0.170 4.633 4.460 0.006 0.000 0.281 272 C C 1.493 176.371 174.990 -0.187 0.000 1.320 272 C CA -0.207 58.647 59.018 -0.273 0.000 1.714 272 C CB -0.324 27.227 27.740 -0.316 0.000 2.095 272 C HN 0.234 nan 8.230 nan 0.000 0.497 273 L N 2.207 123.238 121.223 -0.321 0.000 2.598 273 L HA 0.320 4.663 4.340 0.006 0.000 0.241 273 L C -0.344 176.492 176.870 -0.058 0.000 1.244 273 L CA 0.277 54.837 54.840 -0.466 0.000 1.198 273 L CB -0.517 41.137 42.059 -0.674 0.000 1.448 273 L HN 0.282 nan 8.230 nan 0.000 0.406 274 E N 1.041 121.358 120.200 0.195 0.000 2.216 274 E HA 0.216 4.570 4.350 0.006 0.000 0.260 274 E C 0.314 177.076 176.600 0.270 0.000 0.880 274 E CA -0.477 56.031 56.400 0.179 0.000 0.765 274 E CB 1.269 31.014 29.700 0.074 0.000 1.174 274 E HN 0.095 nan 8.360 nan 0.000 0.417 275 K N 2.563 123.090 120.400 0.210 0.000 2.217 275 K HA -0.035 4.288 4.320 0.006 0.000 0.202 275 K C 0.396 177.005 176.600 0.014 0.000 1.051 275 K CA 0.361 56.685 56.287 0.061 0.000 0.952 275 K CB 0.004 32.521 32.500 0.028 0.000 0.736 275 K HN 0.338 nan 8.250 nan 0.000 0.453 276 N N 1.324 120.052 118.700 0.048 0.000 2.399 276 N HA -0.028 4.715 4.740 0.006 0.000 0.259 276 N C 0.784 176.319 175.510 0.042 0.000 1.160 276 N CA 0.092 53.169 53.050 0.044 0.000 0.946 276 N CB 0.870 39.391 38.487 0.056 0.000 1.156 276 N HN -0.251 nan 8.380 nan 0.000 0.489 277 V N 2.978 122.894 119.914 0.003 0.000 2.407 277 V HA -0.210 3.913 4.120 0.006 0.000 0.248 277 V C 1.419 177.521 176.094 0.013 0.000 1.055 277 V CA 1.643 63.902 62.300 -0.068 0.000 1.049 277 V CB -0.474 31.149 31.823 -0.333 0.000 0.662 277 V HN 0.588 nan 8.190 nan 0.000 0.455 278 D N 0.584 121.030 120.400 0.077 0.000 2.149 278 D HA -0.118 4.525 4.640 0.006 0.000 0.198 278 D C 2.156 178.511 176.300 0.092 0.000 0.990 278 D CA 1.663 55.721 54.000 0.095 0.000 0.839 278 D CB -0.278 40.582 40.800 0.101 0.000 0.948 278 D HN 0.460 nan 8.370 nan 0.000 0.460 279 A N 0.212 123.091 122.820 0.098 0.000 2.016 279 A HA -0.056 4.267 4.320 0.006 0.000 0.217 279 A C 1.464 179.167 177.584 0.199 0.000 1.162 279 A CA 0.116 52.232 52.037 0.131 0.000 0.662 279 A CB -0.216 18.849 19.000 0.108 0.000 0.812 279 A HN 0.059 nan 8.150 nan 0.000 0.450 280 R N -0.469 120.125 120.500 0.157 0.000 2.623 280 R HA 0.061 4.404 4.340 0.006 0.000 0.271 280 R C -0.983 175.489 176.300 0.288 0.000 1.043 280 R CA -0.396 55.812 56.100 0.179 0.000 1.083 280 R CB 0.170 30.540 30.300 0.116 0.000 0.974 280 R HN 0.429 nan 8.270 nan 0.000 0.436 281 W N 2.323 123.605 121.300 -0.029 0.000 2.184 281 W HA 0.085 4.747 4.660 0.004 0.000 0.338 281 W C 0.645 177.164 176.519 -0.001 0.000 1.257 281 W CA -0.430 56.900 57.345 -0.025 0.000 1.243 281 W CB 0.666 30.086 29.460 -0.066 0.000 1.122 281 W HN 0.570 nan 8.180 nan 0.000 0.585 282 T N -2.188 112.474 114.554 0.179 0.000 2.874 282 T HA 0.192 4.546 4.350 0.006 0.000 0.281 282 T C 1.359 176.166 174.700 0.180 0.000 0.994 282 T CA 0.172 62.359 62.100 0.145 0.000 1.015 282 T CB 1.099 70.006 68.868 0.064 0.000 1.028 282 T HN 0.533 nan 8.240 nan 0.000 0.523 283 T N -0.942 113.732 114.554 0.200 0.000 2.759 283 T HA -0.180 4.173 4.350 0.006 0.000 0.269 283 T C 2.186 176.973 174.700 0.146 0.000 1.042 283 T CA 1.628 63.834 62.100 0.177 0.000 1.140 283 T CB -0.980 67.973 68.868 0.140 0.000 0.864 283 T HN 0.606 nan 8.240 nan 0.000 0.455 284 S N 1.336 117.097 115.700 0.102 0.000 2.353 284 S HA -0.222 4.252 4.470 0.006 0.000 0.222 284 S C 2.343 176.971 174.600 0.047 0.000 1.035 284 S CA 1.725 59.961 58.200 0.060 0.000 1.025 284 S CB -0.545 62.666 63.200 0.019 0.000 0.902 284 S HN 0.720 nan 8.310 nan 0.000 0.440 285 Q N 0.215 120.012 119.800 -0.006 0.000 2.084 285 Q HA -0.037 4.307 4.340 0.006 0.000 0.202 285 Q C 2.314 178.433 176.000 0.198 0.000 0.978 285 Q CA 1.592 57.316 55.803 -0.132 0.000 0.844 285 Q CB -0.332 28.086 28.738 -0.533 0.000 0.898 285 Q HN 0.513 nan 8.270 nan 0.000 0.426 286 L N 0.337 121.796 121.223 0.392 0.000 2.131 286 L HA -0.193 4.150 4.340 0.006 0.000 0.210 286 L C 2.148 179.307 176.870 0.481 0.000 1.092 286 L CA 0.751 55.895 54.840 0.507 0.000 0.759 286 L CB -0.322 41.916 42.059 0.298 0.000 0.903 286 L HN 0.265 nan 8.230 nan 0.000 0.435 287 L N -0.742 120.668 121.223 0.312 0.000 2.265 287 L HA -0.204 4.140 4.340 0.006 0.000 0.215 287 L C 2.209 179.219 176.870 0.233 0.000 1.117 287 L CA 1.005 55.991 54.840 0.243 0.000 0.782 287 L CB -0.265 41.888 42.059 0.156 0.000 0.914 287 L HN 0.377 nan 8.230 nan 0.000 0.441 288 Q N -1.857 118.093 119.800 0.250 0.000 2.403 288 Q HA 0.006 4.349 4.340 0.006 0.000 0.203 288 Q C 0.485 176.657 176.000 0.288 0.000 0.932 288 Q CA -0.107 55.820 55.803 0.207 0.000 0.945 288 Q CB 0.218 29.030 28.738 0.123 0.000 1.045 288 Q HN 0.374 nan 8.270 nan 0.000 0.511 289 H N 1.901 121.186 119.070 0.358 0.000 2.764 289 H HA 0.028 4.587 4.556 0.006 0.000 0.341 289 H C -1.636 173.867 175.328 0.291 0.000 1.072 289 H CA -1.645 54.641 56.048 0.397 0.000 1.444 289 H CB 1.398 31.493 29.762 0.555 0.000 1.458 289 H HN -0.024 nan 8.280 nan 0.000 0.572 290 P HA -0.167 nan 4.420 nan 0.000 0.225 290 P C 1.426 178.911 177.300 0.308 0.000 1.148 290 P CA 0.751 63.965 63.100 0.191 0.000 0.779 290 P CB -0.141 31.607 31.700 0.080 0.000 0.780 291 F N 1.916 122.101 119.950 0.391 0.000 2.234 291 F HA -0.098 4.432 4.527 0.006 0.000 0.299 291 F C 1.721 177.458 175.800 -0.105 0.000 1.087 291 F CA 1.111 59.157 58.000 0.076 0.000 1.340 291 F CB -0.251 38.700 39.000 -0.082 0.000 1.031 291 F HN -0.208 nan 8.300 nan 0.000 0.500 292 V N -1.809 118.094 119.914 -0.018 0.000 3.542 292 V HA 0.197 4.321 4.120 0.006 0.000 0.296 292 V C 0.706 176.774 176.094 -0.043 0.000 1.364 292 V CA 0.545 62.763 62.300 -0.136 0.000 1.118 292 V CB -1.439 30.371 31.823 -0.021 0.000 0.972 292 V HN 0.332 nan 8.190 nan 0.000 0.430 293 T N 1.228 115.785 114.554 0.005 0.000 3.945 293 T HA 0.581 4.934 4.350 0.006 0.000 0.306 293 T C -0.108 174.569 174.700 -0.037 0.000 1.475 293 T CA 0.196 62.302 62.100 0.010 0.000 1.177 293 T CB -0.339 68.557 68.868 0.047 0.000 1.272 293 T HN 0.980 nan 8.240 nan 0.000 0.930 294 V N -0.455 119.419 119.914 -0.066 0.000 3.040 294 V HA 0.845 4.968 4.120 0.006 0.000 0.312 294 V C -0.749 175.312 176.094 -0.056 0.000 1.115 294 V CA -1.006 61.247 62.300 -0.079 0.000 0.998 294 V CB 2.528 34.269 31.823 -0.137 0.000 1.042 294 V HN 0.538 nan 8.190 nan 0.000 0.433 295 D N -0.092 120.279 120.400 -0.047 0.000 2.651 295 D HA 0.297 4.940 4.640 0.006 0.000 0.280 295 D C -0.120 176.159 176.300 -0.035 0.000 1.496 295 D CA 0.280 54.260 54.000 -0.034 0.000 0.792 295 D CB 0.408 41.195 40.800 -0.021 0.000 1.144 295 D HN 0.699 nan 8.370 nan 0.000 0.470 296 S N 0.380 116.053 115.700 -0.045 0.000 2.547 296 S HA 0.397 4.871 4.470 0.006 0.000 0.281 296 S C -0.148 174.422 174.600 -0.049 0.000 1.118 296 S CA -0.644 57.531 58.200 -0.041 0.000 0.947 296 S CB 0.922 64.098 63.200 -0.039 0.000 1.053 296 S HN 0.157 nan 8.310 nan 0.000 0.482 297 N N 3.933 122.608 118.700 -0.042 0.000 2.268 297 N HA 0.088 4.832 4.740 0.006 0.000 0.204 297 N C 1.011 176.489 175.510 -0.053 0.000 1.124 297 N CA -0.234 52.790 53.050 -0.044 0.000 0.838 297 N CB 0.044 38.514 38.487 -0.028 0.000 0.994 297 N HN 0.640 nan 8.380 nan 0.000 0.489 298 K N 1.025 121.394 120.400 -0.051 0.000 2.044 298 K HA -0.092 4.232 4.320 0.006 0.000 0.210 298 K C -0.889 175.673 176.600 -0.064 0.000 1.049 298 K CA 1.545 57.801 56.287 -0.052 0.000 0.927 298 K CB -0.662 31.812 32.500 -0.043 0.000 0.713 298 K HN 0.172 nan 8.250 nan 0.000 0.443 299 P HA -0.175 nan 4.420 nan 0.000 0.216 299 P C 1.162 178.402 177.300 -0.100 0.000 1.150 299 P CA 1.079 64.137 63.100 -0.071 0.000 0.837 299 P CB 0.012 31.673 31.700 -0.065 0.000 0.786 300 I N -0.924 119.577 120.570 -0.115 0.000 2.353 300 I HA -0.096 4.078 4.170 0.006 0.000 0.248 300 I C 2.290 178.266 176.117 -0.234 0.000 1.119 300 I CA 1.199 62.375 61.300 -0.207 0.000 1.417 300 I CB -1.241 36.665 38.000 -0.157 0.000 1.078 300 I HN -0.009 nan 8.210 nan 0.000 0.421 301 R N 0.765 121.178 120.500 -0.145 0.000 2.096 301 R HA -0.171 4.173 4.340 0.006 0.000 0.235 301 R C 2.079 178.309 176.300 -0.117 0.000 1.127 301 R CA 1.275 57.303 56.100 -0.121 0.000 0.968 301 R CB -0.143 30.112 30.300 -0.076 0.000 0.861 301 R HN 0.496 nan 8.270 nan 0.000 0.440 302 E N 0.424 120.560 120.200 -0.106 0.000 2.107 302 E HA -0.177 4.177 4.350 0.006 0.000 0.191 302 E C 1.904 178.440 176.600 -0.107 0.000 0.982 302 E CA 0.715 57.062 56.400 -0.088 0.000 0.809 302 E CB -0.045 29.614 29.700 -0.068 0.000 0.756 302 E HN 0.100 nan 8.360 nan 0.000 0.459 303 L N 1.261 122.393 121.223 -0.151 0.000 2.005 303 L HA -0.161 4.182 4.340 0.006 0.000 0.207 303 L C 2.639 179.386 176.870 -0.205 0.000 1.072 303 L CA 1.431 56.164 54.840 -0.178 0.000 0.744 303 L CB -0.500 41.413 42.059 -0.244 0.000 0.895 303 L HN 0.186 nan 8.230 nan 0.000 0.433 304 I N -2.794 117.609 120.570 -0.278 0.000 2.394 304 I HA 0.019 4.192 4.170 0.006 0.000 0.251 304 I C 2.585 178.629 176.117 -0.122 0.000 1.136 304 I CA 0.984 62.145 61.300 -0.232 0.000 1.425 304 I CB -2.511 35.329 38.000 -0.268 0.000 1.079 304 I HN 0.406 nan 8.210 nan 0.000 0.425 305 A N 0.436 123.194 122.820 -0.104 0.000 1.969 305 A HA -0.187 4.137 4.320 0.006 0.000 0.218 305 A C 2.321 179.874 177.584 -0.051 0.000 1.169 305 A CA 1.765 53.764 52.037 -0.064 0.000 0.635 305 A CB -0.813 18.153 19.000 -0.056 0.000 0.810 305 A HN 0.714 nan 8.150 nan 0.000 0.445 306 E N -0.137 120.027 120.200 -0.059 0.000 2.072 306 E HA -0.007 4.346 4.350 0.006 0.000 0.191 306 E C 1.318 177.898 176.600 -0.034 0.000 0.985 306 E CA 0.790 57.164 56.400 -0.043 0.000 0.801 306 E CB -0.173 29.500 29.700 -0.045 0.000 0.750 306 E HN 0.508 nan 8.360 nan 0.000 0.452 307 A N -0.004 122.791 122.820 -0.042 0.000 2.916 307 A HA 0.454 4.777 4.320 0.006 0.000 0.254 307 A C 0.147 177.721 177.584 -0.016 0.000 1.544 307 A CA 0.819 52.841 52.037 -0.025 0.000 1.224 307 A CB -0.778 18.208 19.000 -0.024 0.000 1.012 307 A HN 0.193 nan 8.150 nan 0.000 0.636 308 K N 0.000 120.391 120.400 -0.015 0.000 2.780 308 K HA 0.000 4.324 4.320 0.006 0.000 0.191 308 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 308 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543