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 2pxw_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKHGLTKEMT MKYRMEGCVD GHKFVITGEG IGYPFKGKQA INLCVVEGGP DATA SEQUENCE LPFAEDILSA AFXXXNRVFT EYPQDIVDYF KNSCPAGYTW DRSFLFEDGA DATA SEQUENCE VCICNADITV SVEENCMYHE SKFYGVNFPA DGPVMKKMTD NWEPSCEKII DATA SEQUENCE PVPKQGILKG DVSMYLLLKD GGRLRCQFDT VYKAKSVPRK MPDWHFIQHK DATA SEQUENCE LTREDRSDAK NQKWHLTEHA IASGSALP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.625 174.600 0.042 0.000 1.055 4 S CA 0.000 58.238 58.200 0.063 0.000 1.107 4 S CB 0.000 63.231 63.200 0.051 0.000 0.593 5 K N 2.835 123.270 120.400 0.058 0.000 2.365 5 K HA 0.026 4.347 4.320 0.001 0.000 0.268 5 K C 0.591 177.287 176.600 0.160 0.000 1.173 5 K CA 0.252 56.579 56.287 0.068 0.000 1.204 5 K CB -0.496 32.111 32.500 0.179 0.000 0.832 5 K HN 0.463 nan 8.250 nan 0.000 0.481 6 H N 1.125 120.235 119.070 0.066 0.000 2.921 6 H HA -0.224 4.333 4.556 0.001 0.000 0.281 6 H C 1.142 176.495 175.328 0.042 0.000 1.165 6 H CA 1.133 57.206 56.048 0.042 0.000 1.151 6 H CB -1.437 28.343 29.762 0.030 0.000 1.311 6 H HN 1.098 nan 8.280 nan 0.000 0.361 7 G N -0.565 108.308 108.800 0.121 0.000 2.141 7 G HA2 -0.282 3.678 3.960 0.001 0.000 0.242 7 G HA3 -0.282 3.678 3.960 0.001 0.000 0.242 7 G C 0.164 175.127 174.900 0.106 0.000 0.982 7 G CA 0.354 45.511 45.100 0.096 0.000 0.662 7 G HN 0.410 nan 8.290 nan 0.000 0.527 8 L N 1.081 122.392 121.223 0.147 0.000 2.334 8 L HA 0.798 5.139 4.340 0.001 0.000 0.276 8 L C 0.810 177.819 176.870 0.232 0.000 1.014 8 L CA -0.358 54.577 54.840 0.159 0.000 0.815 8 L CB 2.100 44.242 42.059 0.139 0.000 1.268 8 L HN 0.353 nan 8.230 nan 0.000 0.428 9 T N -2.466 112.216 114.554 0.214 0.000 2.926 9 T HA 0.314 4.665 4.350 0.001 0.000 0.289 9 T C 0.591 175.490 174.700 0.332 0.000 1.054 9 T CA -0.824 61.415 62.100 0.233 0.000 1.015 9 T CB 2.128 71.075 68.868 0.131 0.000 1.167 9 T HN 0.423 nan 8.240 nan 0.000 0.526 10 K N 0.459 121.042 120.400 0.304 0.000 2.152 10 K HA -0.047 4.274 4.320 0.001 0.000 0.206 10 K C 0.648 177.446 176.600 0.330 0.000 1.048 10 K CA 1.505 58.020 56.287 0.380 0.000 0.933 10 K CB -0.147 32.501 32.500 0.246 0.000 0.721 10 K HN 0.804 nan 8.250 nan 0.000 0.447 11 E N -0.117 120.180 120.200 0.162 0.000 2.278 11 E HA 0.296 4.646 4.350 0.001 0.000 0.272 11 E C -1.193 175.382 176.600 -0.042 0.000 0.890 11 E CA -0.496 55.867 56.400 -0.061 0.000 0.770 11 E CB 0.872 30.560 29.700 -0.019 0.000 1.212 11 E HN 0.042 nan 8.360 nan 0.000 0.415 12 M N 2.101 121.655 119.600 -0.076 0.000 2.619 12 M HA 0.376 4.857 4.480 0.001 0.000 0.297 12 M C -0.189 176.089 176.300 -0.037 0.000 1.229 12 M CA -1.024 54.276 55.300 -0.000 0.000 0.860 12 M CB 2.371 35.018 32.600 0.079 0.000 1.741 12 M HN 0.636 nan 8.290 nan 0.000 0.462 13 T N -0.386 114.147 114.554 -0.035 0.000 2.927 13 T HA 0.831 5.182 4.350 0.001 0.000 0.281 13 T C -0.544 174.101 174.700 -0.092 0.000 0.998 13 T CA -0.757 61.304 62.100 -0.065 0.000 1.019 13 T CB 1.279 70.107 68.868 -0.068 0.000 1.061 13 T HN 0.598 nan 8.240 nan 0.000 0.518 14 M N 1.149 120.673 119.600 -0.128 0.000 2.386 14 M HA 0.499 4.979 4.480 0.001 0.000 0.293 14 M C -0.667 175.449 176.300 -0.307 0.000 1.120 14 M CA -0.444 54.712 55.300 -0.241 0.000 0.909 14 M CB 2.836 35.347 32.600 -0.149 0.000 1.661 14 M HN 0.586 nan 8.290 nan 0.000 0.452 15 K N 1.669 121.745 120.400 -0.539 0.000 2.316 15 K HA 0.719 5.039 4.320 0.001 0.000 0.251 15 K C -1.833 174.519 176.600 -0.414 0.000 0.934 15 K CA -0.726 55.349 56.287 -0.354 0.000 0.802 15 K CB 2.241 34.530 32.500 -0.352 0.000 1.171 15 K HN 0.551 nan 8.250 nan 0.000 0.426 16 Y N 0.499 120.813 120.300 0.025 0.000 2.477 16 Y HA 0.479 5.030 4.550 0.000 0.000 0.347 16 Y C -0.261 175.738 175.900 0.165 0.000 0.981 16 Y CA -0.990 57.196 58.100 0.143 0.000 1.033 16 Y CB 2.335 40.845 38.460 0.083 0.000 1.245 16 Y HN 0.345 nan 8.280 nan 0.000 0.455 17 R N 3.636 124.371 120.500 0.392 0.000 2.574 17 R HA 0.646 4.986 4.340 0.001 0.000 0.288 17 R C -1.823 174.666 176.300 0.315 0.000 1.004 17 R CA -0.736 55.541 56.100 0.295 0.000 0.895 17 R CB 1.784 32.193 30.300 0.183 0.000 1.191 17 R HN 0.926 nan 8.270 nan 0.000 0.444 18 M N 3.351 123.133 119.600 0.304 0.000 2.326 18 M HA 0.409 4.890 4.480 0.001 0.000 0.306 18 M C -1.500 174.857 176.300 0.095 0.000 1.054 18 M CA -0.437 54.990 55.300 0.211 0.000 0.922 18 M CB 2.184 34.951 32.600 0.279 0.000 1.632 18 M HN 0.615 nan 8.290 nan 0.000 0.436 19 E N 2.413 122.581 120.200 -0.054 0.000 2.183 19 E HA 0.778 5.128 4.350 0.001 0.000 0.271 19 E C -0.603 175.731 176.600 -0.444 0.000 0.919 19 E CA -0.656 55.621 56.400 -0.205 0.000 0.781 19 E CB 2.369 31.996 29.700 -0.121 0.000 1.140 19 E HN 0.890 nan 8.360 nan 0.000 0.402 20 G N 0.430 108.686 108.800 -0.906 0.000 2.687 20 G HA2 0.531 4.491 3.960 0.001 0.000 0.291 20 G HA3 0.531 4.491 3.960 0.001 0.000 0.291 20 G C -1.686 172.752 174.900 -0.770 0.000 1.420 20 G CA -0.450 44.047 45.100 -1.005 0.000 0.796 20 G HN 0.600 nan 8.290 nan 0.000 0.485 21 C N 0.159 119.401 119.300 -0.096 0.000 2.832 21 C HA 0.668 5.129 4.460 0.001 0.000 0.383 21 C C -1.221 174.014 174.990 0.408 0.000 1.046 21 C CA -0.311 58.847 59.018 0.233 0.000 1.242 21 C CB 0.253 28.125 27.740 0.219 0.000 1.693 21 C HN 0.691 nan 8.230 nan 0.000 0.497 22 V N 5.931 126.132 119.914 0.478 0.000 2.483 22 V HA 0.463 4.583 4.120 0.001 0.000 0.297 22 V C -0.197 176.067 176.094 0.284 0.000 1.027 22 V CA -0.053 62.417 62.300 0.283 0.000 0.855 22 V CB 1.744 33.455 31.823 -0.187 0.000 0.995 22 V HN 0.978 nan 8.190 nan 0.000 0.424 23 D N 4.414 124.963 120.400 0.248 0.000 2.701 23 D HA -0.186 4.455 4.640 0.001 0.000 0.235 23 D C 1.332 177.753 176.300 0.203 0.000 1.155 23 D CA 2.114 56.240 54.000 0.209 0.000 0.649 23 D CB -1.029 39.895 40.800 0.207 0.000 1.050 23 D HN 1.387 nan 8.370 nan 0.000 0.425 24 G N -0.571 108.348 108.800 0.199 0.000 2.253 24 G HA2 -0.381 3.579 3.960 0.001 0.000 0.251 24 G HA3 -0.381 3.579 3.960 0.001 0.000 0.251 24 G C 0.177 175.211 174.900 0.223 0.000 0.998 24 G CA 0.380 45.585 45.100 0.174 0.000 0.621 24 G HN 0.745 nan 8.290 nan 0.000 0.524 25 H N 2.281 121.485 119.070 0.222 0.000 2.864 25 H HA 0.569 5.126 4.556 0.002 0.000 0.281 25 H C 0.685 176.251 175.328 0.397 0.000 1.093 25 H CA -0.095 56.120 56.048 0.279 0.000 1.453 25 H CB 0.302 30.246 29.762 0.303 0.000 1.462 25 H HN 0.258 nan 8.280 nan 0.000 0.480 26 K N 5.461 125.772 120.400 -0.148 0.000 2.185 26 K HA 0.271 4.592 4.320 0.001 0.000 0.271 26 K C -0.859 175.723 176.600 -0.030 0.000 1.013 26 K CA -0.364 55.873 56.287 -0.082 0.000 0.943 26 K CB 0.990 33.436 32.500 -0.090 0.000 0.998 26 K HN 0.526 nan 8.250 nan 0.000 0.468 27 F N -2.196 117.762 119.950 0.014 0.000 2.668 27 F HA 0.563 5.091 4.527 0.002 0.000 0.309 27 F C -1.268 174.593 175.800 0.102 0.000 1.117 27 F CA -1.386 56.661 58.000 0.079 0.000 0.951 27 F CB 0.952 40.078 39.000 0.210 0.000 1.323 27 F HN 0.055 nan 8.300 nan 0.000 0.451 28 V N 3.047 123.119 119.914 0.265 0.000 2.531 28 V HA 0.550 4.670 4.120 0.001 0.000 0.301 28 V C -0.422 175.855 176.094 0.304 0.000 1.034 28 V CA -0.665 61.757 62.300 0.204 0.000 0.865 28 V CB 1.749 33.636 31.823 0.106 0.000 0.995 28 V HN 0.728 nan 8.190 nan 0.000 0.424 29 I N 4.007 124.783 120.570 0.345 0.000 2.474 29 I HA 0.601 4.772 4.170 0.001 0.000 0.294 29 I C 0.381 176.612 176.117 0.189 0.000 1.005 29 I CA -0.288 61.175 61.300 0.272 0.000 1.113 29 I CB 2.482 40.728 38.000 0.409 0.000 1.289 29 I HN 0.772 nan 8.210 nan 0.000 0.436 30 T N 1.623 116.213 114.554 0.061 0.000 2.950 30 T HA 0.919 5.270 4.350 0.001 0.000 0.288 30 T C -0.188 174.448 174.700 -0.108 0.000 1.035 30 T CA -0.836 61.290 62.100 0.043 0.000 1.028 30 T CB 2.164 71.063 68.868 0.051 0.000 1.109 30 T HN 0.842 nan 8.240 nan 0.000 0.514 31 G N 0.274 109.052 108.800 -0.038 0.000 2.660 31 G HA2 0.631 4.592 3.960 0.001 0.000 0.290 31 G HA3 0.631 4.592 3.960 0.001 0.000 0.290 31 G C -1.946 172.995 174.900 0.068 0.000 1.432 31 G CA -1.063 43.942 45.100 -0.159 0.000 0.807 31 G HN 1.032 nan 8.290 nan 0.000 0.485 32 E N -1.122 119.073 120.200 -0.008 0.000 2.366 32 E HA 0.790 5.140 4.350 0.001 0.000 0.278 32 E C -0.135 176.469 176.600 0.007 0.000 0.923 32 E CA -0.558 55.868 56.400 0.044 0.000 0.761 32 E CB 1.673 31.365 29.700 -0.014 0.000 1.231 32 E HN 1.239 nan 8.360 nan 0.000 0.443 33 G N 0.927 109.753 108.800 0.043 0.000 2.663 33 G HA2 0.635 4.596 3.960 0.001 0.000 0.299 33 G HA3 0.635 4.596 3.960 0.001 0.000 0.299 33 G C -1.458 173.408 174.900 -0.057 0.000 1.372 33 G CA -0.859 44.227 45.100 -0.023 0.000 0.781 33 G HN 0.407 nan 8.290 nan 0.000 0.491 34 I N 0.347 120.859 120.570 -0.097 0.000 2.545 34 I HA 0.739 4.910 4.170 0.001 0.000 0.292 34 I C 0.389 176.352 176.117 -0.257 0.000 1.040 34 I CA -0.614 60.596 61.300 -0.149 0.000 1.068 34 I CB 1.105 39.044 38.000 -0.102 0.000 1.251 34 I HN 0.841 nan 8.210 nan 0.000 0.424 35 G N 4.368 112.964 108.800 -0.341 0.000 2.690 35 G HA2 0.644 4.604 3.960 0.001 0.000 0.293 35 G HA3 0.644 4.604 3.960 0.001 0.000 0.293 35 G C -2.225 172.537 174.900 -0.229 0.000 1.399 35 G CA -0.336 44.560 45.100 -0.340 0.000 0.890 35 G HN 0.348 nan 8.290 nan 0.000 0.485 36 Y N 1.320 121.840 120.300 0.367 0.000 2.805 36 Y HA 0.335 4.886 4.550 0.002 0.000 0.339 36 Y C -1.679 174.435 175.900 0.357 0.000 1.012 36 Y CA -1.921 56.375 58.100 0.327 0.000 1.262 36 Y CB 2.242 40.825 38.460 0.203 0.000 1.100 36 Y HN 0.351 nan 8.280 nan 0.000 0.559 37 P HA -0.229 nan 4.420 nan 0.000 0.216 37 P C 1.019 178.153 177.300 -0.277 0.000 1.157 37 P CA 1.902 64.803 63.100 -0.332 0.000 0.880 37 P CB 0.075 31.318 31.700 -0.762 0.000 0.791 38 F N -0.965 119.088 119.950 0.172 0.000 2.615 38 F HA 0.062 4.589 4.527 0.001 0.000 0.297 38 F C 1.975 177.880 175.800 0.175 0.000 1.124 38 F CA 0.876 58.970 58.000 0.156 0.000 1.451 38 F CB -0.598 38.477 39.000 0.125 0.000 1.103 38 F HN -0.152 nan 8.300 nan 0.000 0.569 39 K N -0.145 120.458 120.400 0.338 0.000 2.356 39 K HA 0.222 4.543 4.320 0.001 0.000 0.195 39 K C 1.349 178.119 176.600 0.284 0.000 1.037 39 K CA 0.610 57.056 56.287 0.265 0.000 1.014 39 K CB 0.096 32.713 32.500 0.194 0.000 0.815 39 K HN 0.241 nan 8.250 nan 0.000 0.507 40 G N 2.590 111.574 108.800 0.307 0.000 2.225 40 G HA2 -0.276 3.684 3.960 0.001 0.000 0.264 40 G HA3 -0.276 3.684 3.960 0.001 0.000 0.264 40 G C -0.541 174.585 174.900 0.378 0.000 1.060 40 G CA 0.283 45.583 45.100 0.332 0.000 0.833 40 G HN 0.224 nan 8.290 nan 0.000 0.498 41 K N -0.050 120.562 120.400 0.353 0.000 2.378 41 K HA 0.638 4.959 4.320 0.001 0.000 0.252 41 K C 0.039 176.708 176.600 0.115 0.000 0.931 41 K CA -0.750 55.664 56.287 0.213 0.000 0.794 41 K CB 1.788 34.360 32.500 0.120 0.000 1.181 41 K HN 0.558 nan 8.250 nan 0.000 0.425 42 Q N 0.438 120.209 119.800 -0.048 0.000 2.391 42 Q HA 0.771 5.112 4.340 0.001 0.000 0.279 42 Q C -1.841 174.065 176.000 -0.158 0.000 1.028 42 Q CA -1.317 54.325 55.803 -0.269 0.000 0.836 42 Q CB 2.214 30.546 28.738 -0.676 0.000 1.414 42 Q HN 0.553 nan 8.270 nan 0.000 0.397 43 A N 3.012 125.729 122.820 -0.171 0.000 2.398 43 A HA 0.812 5.133 4.320 0.001 0.000 0.301 43 A C -0.997 176.419 177.584 -0.280 0.000 1.041 43 A CA -0.732 51.176 52.037 -0.216 0.000 0.711 43 A CB 1.388 20.372 19.000 -0.027 0.000 1.240 43 A HN 0.834 nan 8.150 nan 0.000 0.420 44 I N 0.555 120.845 120.570 -0.467 0.000 2.969 44 I HA 0.611 4.782 4.170 0.001 0.000 0.307 44 I C -1.806 174.023 176.117 -0.480 0.000 1.149 44 I CA -0.978 60.067 61.300 -0.425 0.000 1.008 44 I CB 2.514 40.203 38.000 -0.517 0.000 1.232 44 I HN 0.528 nan 8.210 nan 0.000 0.435 45 N N 5.964 124.441 118.700 -0.372 0.000 2.442 45 N HA 0.463 5.203 4.740 0.001 0.000 0.274 45 N C -1.177 174.021 175.510 -0.520 0.000 1.002 45 N CA -0.450 52.398 53.050 -0.336 0.000 0.910 45 N CB 2.226 40.638 38.487 -0.126 0.000 1.244 45 N HN 0.425 nan 8.380 nan 0.000 0.492 46 L N 1.104 121.855 121.223 -0.787 0.000 2.331 46 L HA 0.542 4.882 4.340 0.001 0.000 0.275 46 L C 0.294 176.756 176.870 -0.680 0.000 1.022 46 L CA -0.782 53.449 54.840 -1.015 0.000 0.812 46 L CB 1.358 42.263 42.059 -1.924 0.000 1.257 46 L HN 0.566 nan 8.230 nan 0.000 0.435 47 C N 2.753 121.784 119.300 -0.449 0.000 2.551 47 C HA 0.629 5.089 4.460 0.001 0.000 0.332 47 C C -0.272 174.668 174.990 -0.082 0.000 1.139 47 C CA -0.526 58.371 59.018 -0.202 0.000 1.328 47 C CB 1.033 28.700 27.740 -0.121 0.000 1.903 47 C HN 0.522 nan 8.230 nan 0.000 0.459 48 V N 7.199 127.128 119.914 0.025 0.000 2.455 48 V HA 0.201 4.321 4.120 0.001 0.000 0.273 48 V C 0.803 176.952 176.094 0.091 0.000 1.045 48 V CA 0.348 62.715 62.300 0.110 0.000 0.976 48 V CB 1.210 33.126 31.823 0.155 0.000 0.993 48 V HN 0.846 nan 8.190 nan 0.000 0.475 49 V N 4.025 124.005 119.914 0.110 0.000 3.379 49 V HA 0.227 4.347 4.120 0.001 0.000 0.249 49 V C 0.686 176.837 176.094 0.094 0.000 1.184 49 V CA 0.860 63.211 62.300 0.085 0.000 1.106 49 V CB 0.392 32.259 31.823 0.073 0.000 0.826 49 V HN 0.954 nan 8.190 nan 0.000 0.465 50 E N -1.269 119.009 120.200 0.130 0.000 2.367 50 E HA 0.532 4.882 4.350 0.001 0.000 0.273 50 E C 0.479 177.184 176.600 0.175 0.000 0.903 50 E CA -0.173 56.299 56.400 0.120 0.000 0.764 50 E CB 1.875 31.627 29.700 0.086 0.000 1.252 50 E HN 0.125 nan 8.360 nan 0.000 0.446 51 G N 1.171 110.062 108.800 0.151 0.000 2.153 51 G HA2 -0.258 3.702 3.960 0.001 0.000 0.252 51 G HA3 -0.258 3.702 3.960 0.001 0.000 0.252 51 G C 0.429 175.535 174.900 0.344 0.000 0.994 51 G CA 0.069 45.305 45.100 0.225 0.000 0.698 51 G HN 0.722 nan 8.290 nan 0.000 0.521 52 G N 0.212 109.121 108.800 0.182 0.000 2.448 52 G HA2 0.685 4.646 3.960 0.001 0.000 0.285 52 G HA3 0.685 4.646 3.960 0.001 0.000 0.285 52 G C -1.027 173.898 174.900 0.041 0.000 1.176 52 G CA -0.355 44.796 45.100 0.086 0.000 0.852 52 G HN 0.363 nan 8.290 nan 0.000 0.530 53 P HA 0.220 nan 4.420 nan 0.000 0.275 53 P C -0.162 177.000 177.300 -0.230 0.000 1.228 53 P CA -0.349 62.684 63.100 -0.111 0.000 0.786 53 P CB 1.178 32.806 31.700 -0.120 0.000 0.927 54 L N 4.388 125.384 121.223 -0.378 0.000 2.426 54 L HA 0.139 4.479 4.340 0.001 0.000 0.271 54 L C -1.074 175.380 176.870 -0.693 0.000 1.169 54 L CA -1.483 52.933 54.840 -0.707 0.000 0.836 54 L CB 0.257 41.583 42.059 -1.221 0.000 1.112 54 L HN 0.326 nan 8.230 nan 0.000 0.465 55 P HA 0.031 nan 4.420 nan 0.000 0.253 55 P C -0.670 176.465 177.300 -0.274 0.000 1.260 55 P CA 0.446 63.311 63.100 -0.391 0.000 0.800 55 P CB -0.160 31.372 31.700 -0.281 0.000 1.162 56 F N -2.302 117.450 119.950 -0.329 0.000 2.620 56 F HA 0.813 5.340 4.527 -0.000 0.000 0.320 56 F C -0.290 175.276 175.800 -0.390 0.000 1.069 56 F CA -2.636 55.140 58.000 -0.374 0.000 0.953 56 F CB 0.341 39.069 39.000 -0.454 0.000 1.322 56 F HN -0.241 nan 8.300 nan 0.000 0.479 57 A N 1.401 124.137 122.820 -0.140 0.000 2.566 57 A HA 0.119 4.439 4.320 0.001 0.000 0.245 57 A C 1.098 178.554 177.584 -0.214 0.000 1.056 57 A CA 0.061 51.970 52.037 -0.214 0.000 0.757 57 A CB -0.489 18.395 19.000 -0.193 0.000 0.979 57 A HN 0.974 nan 8.150 nan 0.000 0.508 58 E N 1.784 121.700 120.200 -0.474 0.000 2.147 58 E HA -0.236 4.114 4.350 0.001 0.000 0.199 58 E C 0.739 177.194 176.600 -0.241 0.000 1.005 58 E CA 1.508 57.492 56.400 -0.694 0.000 0.810 58 E CB -0.065 28.767 29.700 -1.447 0.000 0.736 58 E HN 0.770 nan 8.360 nan 0.000 0.460 59 D N 0.749 121.066 120.400 -0.138 0.000 2.190 59 D HA -0.189 4.451 4.640 0.001 0.000 0.200 59 D C 2.054 178.612 176.300 0.429 0.000 0.992 59 D CA 1.112 55.175 54.000 0.105 0.000 0.854 59 D CB -0.262 40.469 40.800 -0.115 0.000 0.936 59 D HN 0.440 nan 8.370 nan 0.000 0.462 60 I N -2.131 118.600 120.570 0.269 0.000 2.493 60 I HA -0.141 4.029 4.170 0.001 0.000 0.254 60 I C 1.883 178.126 176.117 0.211 0.000 1.160 60 I CA 0.939 62.492 61.300 0.422 0.000 1.445 60 I CB -0.373 37.737 38.000 0.184 0.000 1.086 60 I HN -0.106 nan 8.210 nan 0.000 0.433 61 L N 0.512 121.755 121.223 0.034 0.000 2.554 61 L HA 0.047 4.388 4.340 0.001 0.000 0.226 61 L C 2.454 179.484 176.870 0.266 0.000 1.137 61 L CA 0.124 54.911 54.840 -0.087 0.000 0.863 61 L CB -0.470 41.633 42.059 0.072 0.000 0.985 61 L HN 0.228 nan 8.230 nan 0.000 0.451 62 S N 0.964 116.930 115.700 0.444 0.000 2.343 62 S HA -0.180 4.290 4.470 0.001 0.000 0.219 62 S C 2.170 176.967 174.600 0.329 0.000 1.033 62 S CA 1.528 60.002 58.200 0.458 0.000 1.014 62 S CB -0.176 63.331 63.200 0.512 0.000 0.915 62 S HN 0.525 nan 8.310 nan 0.000 0.435 63 A N 0.779 123.754 122.820 0.258 0.000 2.172 63 A HA 0.271 4.591 4.320 0.001 0.000 0.216 63 A C 2.077 179.812 177.584 0.251 0.000 1.154 63 A CA 1.372 53.508 52.037 0.166 0.000 0.701 63 A CB -0.614 18.463 19.000 0.128 0.000 0.789 63 A HN 0.491 nan 8.150 nan 0.000 0.465 64 A N -0.795 122.248 122.820 0.372 0.000 1.935 64 A HA 0.373 4.694 4.320 0.001 0.000 0.214 64 A C 0.918 178.724 177.584 0.371 0.000 1.178 64 A CA 0.113 52.442 52.037 0.487 0.000 0.640 64 A CB -0.305 18.898 19.000 0.339 0.000 0.825 64 A HN 0.393 nan 8.150 nan 0.000 0.447 70 R N 1.160 121.693 120.500 0.054 0.000 2.339 70 R HA 0.079 4.419 4.340 0.001 0.000 0.199 70 R C 1.197 177.313 176.300 -0.307 0.000 1.018 70 R CA 0.296 56.101 56.100 -0.492 0.000 1.036 70 R CB -0.077 29.122 30.300 -1.836 0.000 0.899 70 R HN 0.357 nan 8.270 nan 0.000 0.473 71 V N 0.357 120.238 119.914 -0.056 0.000 2.469 71 V HA -0.199 3.921 4.120 0.001 0.000 0.251 71 V C 0.954 176.828 176.094 -0.366 0.000 1.064 71 V CA 1.391 63.580 62.300 -0.184 0.000 1.066 71 V CB -0.453 31.220 31.823 -0.250 0.000 0.667 71 V HN 0.096 nan 8.190 nan 0.000 0.461 72 F N 0.894 120.868 119.950 0.041 0.000 2.573 72 F HA 0.369 4.896 4.527 0.000 0.000 0.349 72 F C 0.478 176.308 175.800 0.051 0.000 1.213 72 F CA 0.125 58.155 58.000 0.050 0.000 1.300 72 F CB -0.189 38.864 39.000 0.089 0.000 1.661 72 F HN -0.057 nan 8.300 nan 0.000 0.616 73 T N -0.085 114.555 114.554 0.143 0.000 2.952 73 T HA 0.140 4.490 4.350 0.001 0.000 0.305 73 T C -0.750 174.028 174.700 0.130 0.000 1.064 73 T CA -0.913 61.248 62.100 0.101 0.000 1.008 73 T CB 2.055 70.966 68.868 0.072 0.000 1.078 73 T HN 0.311 nan 8.240 nan 0.000 0.459 74 E N 2.304 122.546 120.200 0.071 0.000 2.166 74 E HA 0.181 4.531 4.350 0.001 0.000 0.279 74 E C -1.229 175.371 176.600 -0.001 0.000 1.095 74 E CA -0.260 56.200 56.400 0.099 0.000 0.888 74 E CB 0.392 30.154 29.700 0.103 0.000 1.041 74 E HN 0.541 nan 8.360 nan 0.000 0.414 75 Y N 5.462 125.797 120.300 0.059 0.000 2.328 75 Y HA 0.267 4.818 4.550 0.001 0.000 0.337 75 Y C -1.651 174.264 175.900 0.026 0.000 1.008 75 Y CA -2.130 55.983 58.100 0.021 0.000 1.129 75 Y CB 1.163 39.627 38.460 0.007 0.000 1.185 75 Y HN 0.526 nan 8.280 nan 0.000 0.476 76 P HA -0.018 nan 4.420 nan 0.000 0.269 76 P C 0.035 177.390 177.300 0.092 0.000 1.209 76 P CA -0.118 63.025 63.100 0.072 0.000 0.776 76 P CB 1.089 32.797 31.700 0.012 0.000 0.876 77 Q N 1.608 121.447 119.800 0.064 0.000 2.181 77 Q HA -0.163 4.178 4.340 0.001 0.000 0.205 77 Q C 1.152 177.163 176.000 0.019 0.000 0.980 77 Q CA 1.745 57.577 55.803 0.048 0.000 0.862 77 Q CB -0.446 28.311 28.738 0.032 0.000 0.905 77 Q HN 0.660 nan 8.270 nan 0.000 0.429 78 D N -0.458 119.945 120.400 0.004 0.000 2.338 78 D HA -0.025 4.616 4.640 0.001 0.000 0.239 78 D C 0.255 176.528 176.300 -0.045 0.000 1.095 78 D CA 0.117 54.104 54.000 -0.022 0.000 0.888 78 D CB -0.228 40.554 40.800 -0.030 0.000 0.899 78 D HN 0.180 nan 8.370 nan 0.000 0.525 79 I N 0.641 121.195 120.570 -0.027 0.000 2.465 79 I HA 0.150 4.320 4.170 0.001 0.000 0.291 79 I C -0.110 175.951 176.117 -0.092 0.000 1.014 79 I CA -1.416 59.837 61.300 -0.077 0.000 1.093 79 I CB 2.675 40.615 38.000 -0.099 0.000 1.267 79 I HN -0.318 nan 8.210 nan 0.000 0.431 80 V N 4.332 124.160 119.914 -0.144 0.000 2.557 80 V HA -0.080 4.041 4.120 0.001 0.000 0.301 80 V C 0.350 176.205 176.094 -0.398 0.000 1.026 80 V CA 0.345 62.532 62.300 -0.188 0.000 1.137 80 V CB 0.359 32.106 31.823 -0.127 0.000 0.917 80 V HN 0.668 nan 8.190 nan 0.000 0.484 81 D N 3.598 123.694 120.400 -0.507 0.000 2.494 81 D HA 0.072 4.713 4.640 0.001 0.000 0.217 81 D C 0.623 176.589 176.300 -0.558 0.000 1.153 81 D CA -0.352 53.120 54.000 -0.879 0.000 0.954 81 D CB 0.253 40.654 40.800 -0.663 0.000 1.034 81 D HN 0.594 nan 8.370 nan 0.000 0.518 82 Y N 3.226 123.086 120.300 -0.733 0.000 2.256 82 Y HA -0.221 4.329 4.550 0.001 0.000 0.288 82 Y C 1.022 176.465 175.900 -0.762 0.000 1.155 82 Y CA 1.704 59.363 58.100 -0.736 0.000 1.203 82 Y CB -0.048 37.854 38.460 -0.930 0.000 0.980 82 Y HN 0.322 nan 8.280 nan 0.000 0.530 83 F N -0.061 119.722 119.950 -0.279 0.000 2.118 83 F HA -0.054 4.473 4.527 0.000 0.000 0.293 83 F C 2.277 177.889 175.800 -0.313 0.000 1.102 83 F CA 1.226 59.018 58.000 -0.347 0.000 1.247 83 F CB -0.502 38.288 39.000 -0.349 0.000 1.017 83 F HN -0.261 nan 8.300 nan 0.000 0.475 84 K N 0.254 120.554 120.400 -0.168 0.000 2.097 84 K HA -0.148 4.172 4.320 0.001 0.000 0.206 84 K C 1.564 177.838 176.600 -0.544 0.000 1.049 84 K CA 1.388 57.516 56.287 -0.264 0.000 0.933 84 K CB -0.404 31.963 32.500 -0.220 0.000 0.717 84 K HN 0.149 nan 8.250 nan 0.000 0.442 85 N N 0.761 119.080 118.700 -0.636 0.000 2.364 85 N HA -0.115 4.626 4.740 0.001 0.000 0.183 85 N C 1.672 176.867 175.510 -0.525 0.000 1.022 85 N CA 1.418 53.980 53.050 -0.814 0.000 0.883 85 N CB -0.140 38.053 38.487 -0.490 0.000 0.965 85 N HN 0.228 nan 8.380 nan 0.000 0.438 86 S N -1.337 114.127 115.700 -0.393 0.000 2.527 86 S HA 0.091 4.562 4.470 0.001 0.000 0.222 86 S C 0.989 175.545 174.600 -0.073 0.000 0.985 86 S CA -0.383 57.682 58.200 -0.225 0.000 0.921 86 S CB -0.315 62.765 63.200 -0.200 0.000 0.772 86 S HN 0.120 nan 8.310 nan 0.000 0.529 87 C N 3.668 122.920 119.300 -0.079 0.000 2.520 87 C HA 0.442 4.902 4.460 0.001 0.000 0.376 87 C C -0.441 174.609 174.990 0.099 0.000 1.268 87 C CA -1.300 57.736 59.018 0.030 0.000 2.414 87 C CB 1.135 28.896 27.740 0.035 0.000 2.521 87 C HN 0.393 nan 8.230 nan 0.000 0.618 88 P HA -0.008 nan 4.420 nan 0.000 0.227 88 P C 1.175 178.513 177.300 0.063 0.000 1.161 88 P CA 1.428 64.573 63.100 0.075 0.000 0.788 88 P CB 0.018 31.760 31.700 0.070 0.000 0.822 89 A N 0.281 123.130 122.820 0.049 0.000 1.892 89 A HA 0.202 4.523 4.320 0.001 0.000 0.218 89 A C 1.459 179.074 177.584 0.053 0.000 1.188 89 A CA 2.144 54.203 52.037 0.038 0.000 0.631 89 A CB -1.482 17.533 19.000 0.024 0.000 0.822 89 A HN 0.444 nan 8.150 nan 0.000 0.447 90 G N -2.449 106.400 108.800 0.080 0.000 2.416 90 G HA2 0.216 4.177 3.960 0.001 0.000 0.203 90 G HA3 0.216 4.177 3.960 0.001 0.000 0.203 90 G C -0.335 174.704 174.900 0.232 0.000 1.227 90 G CA 0.111 45.305 45.100 0.156 0.000 1.041 90 G HN 1.990 nan 8.290 nan 0.000 0.546 91 Y N -1.417 118.955 120.300 0.119 0.000 2.638 91 Y HA 0.823 5.374 4.550 0.002 0.000 0.335 91 Y C -0.001 176.016 175.900 0.194 0.000 1.155 91 Y CA -0.156 58.056 58.100 0.186 0.000 1.046 91 Y CB 1.368 40.019 38.460 0.318 0.000 1.303 91 Y HN 1.493 nan 8.280 nan 0.000 0.460 92 T N -0.276 114.362 114.554 0.139 0.000 2.924 92 T HA 0.746 5.097 4.350 0.001 0.000 0.291 92 T C -1.238 173.632 174.700 0.283 0.000 1.045 92 T CA -0.606 61.463 62.100 -0.052 0.000 1.015 92 T CB 1.996 70.830 68.868 -0.057 0.000 1.103 92 T HN 1.245 nan 8.240 nan 0.000 0.496 93 W N 0.375 121.724 121.300 0.083 0.000 3.107 93 W HA 0.686 5.348 4.660 0.003 0.000 0.331 93 W C -2.091 174.427 176.519 -0.001 0.000 1.204 93 W CA -0.887 56.532 57.345 0.124 0.000 1.184 93 W CB 1.237 30.866 29.460 0.282 0.000 1.421 93 W HN 0.474 nan 8.180 nan 0.000 0.544 94 D N 1.984 122.578 120.400 0.325 0.000 2.646 94 D HA 0.502 5.142 4.640 0.001 0.000 0.245 94 D C -0.973 175.462 176.300 0.226 0.000 1.099 94 D CA -0.525 53.583 54.000 0.180 0.000 0.849 94 D CB 2.845 43.682 40.800 0.062 0.000 1.448 94 D HN 0.430 nan 8.370 nan 0.000 0.489 95 R N 0.529 121.164 120.500 0.225 0.000 2.651 95 R HA 0.541 4.881 4.340 0.001 0.000 0.278 95 R C -1.194 175.118 176.300 0.021 0.000 1.010 95 R CA -0.601 55.512 56.100 0.021 0.000 0.896 95 R CB 1.378 31.618 30.300 -0.099 0.000 1.211 95 R HN 0.474 nan 8.270 nan 0.000 0.456 96 S N 2.984 118.636 115.700 -0.080 0.000 2.475 96 S HA 0.599 5.069 4.470 0.001 0.000 0.298 96 S C -0.818 173.724 174.600 -0.097 0.000 1.119 96 S CA -0.656 57.551 58.200 0.011 0.000 1.085 96 S CB 0.890 64.089 63.200 -0.002 0.000 1.028 96 S HN 0.341 nan 8.310 nan 0.000 0.489 97 F N 2.084 121.935 119.950 -0.166 0.000 2.402 97 F HA 0.467 4.994 4.527 0.001 0.000 0.355 97 F C -0.178 175.578 175.800 -0.073 0.000 1.123 97 F CA -1.339 56.562 58.000 -0.165 0.000 1.021 97 F CB 1.151 40.059 39.000 -0.154 0.000 1.160 97 F HN 0.433 nan 8.300 nan 0.000 0.451 98 L N 5.063 126.321 121.223 0.057 0.000 2.297 98 L HA 0.404 4.744 4.340 0.001 0.000 0.277 98 L C -0.614 176.273 176.870 0.028 0.000 1.040 98 L CA -0.493 54.384 54.840 0.061 0.000 0.867 98 L CB 0.128 42.205 42.059 0.028 0.000 1.244 98 L HN 0.394 nan 8.230 nan 0.000 0.433 99 F N 1.380 121.394 119.950 0.106 0.000 2.459 99 F HA 0.021 4.548 4.527 0.000 0.000 0.346 99 F C 1.814 177.641 175.800 0.045 0.000 1.128 99 F CA -0.278 57.788 58.000 0.110 0.000 1.268 99 F CB 0.756 39.819 39.000 0.106 0.000 1.161 99 F HN 0.547 nan 8.300 nan 0.000 0.583 100 E N 0.067 120.403 120.200 0.226 0.000 2.333 100 E HA -0.223 4.127 4.350 0.001 0.000 0.198 100 E C 0.514 177.182 176.600 0.114 0.000 1.007 100 E CA 1.427 57.903 56.400 0.126 0.000 0.845 100 E CB -0.462 29.294 29.700 0.093 0.000 0.766 100 E HN 0.707 nan 8.360 nan 0.000 0.507 101 D N -0.353 120.131 120.400 0.139 0.000 2.336 101 D HA 0.129 4.770 4.640 0.001 0.000 0.228 101 D C 1.253 177.575 176.300 0.037 0.000 1.120 101 D CA 0.365 54.410 54.000 0.076 0.000 0.839 101 D CB 0.416 41.255 40.800 0.066 0.000 0.932 101 D HN 0.321 nan 8.370 nan 0.000 0.509 102 G N -0.661 108.169 108.800 0.051 0.000 2.199 102 G HA2 -0.199 3.761 3.960 0.001 0.000 0.254 102 G HA3 -0.199 3.761 3.960 0.001 0.000 0.254 102 G C 0.563 175.433 174.900 -0.050 0.000 0.982 102 G CA 0.051 45.156 45.100 0.008 0.000 0.632 102 G HN 0.844 nan 8.290 nan 0.000 0.529 103 A N -0.427 122.320 122.820 -0.122 0.000 2.407 103 A HA 0.686 5.007 4.320 0.001 0.000 0.248 103 A C 0.192 177.692 177.584 -0.140 0.000 1.082 103 A CA 0.687 52.475 52.037 -0.415 0.000 0.785 103 A CB 1.110 19.407 19.000 -1.171 0.000 1.020 103 A HN 1.257 nan 8.150 nan 0.000 0.489 104 V N 1.413 121.202 119.914 -0.209 0.000 2.623 104 V HA 0.406 4.526 4.120 0.001 0.000 0.304 104 V C -0.456 175.621 176.094 -0.028 0.000 1.054 104 V CA -0.536 61.758 62.300 -0.011 0.000 0.882 104 V CB 1.395 33.208 31.823 -0.016 0.000 1.002 104 V HN 1.116 nan 8.190 nan 0.000 0.424 105 C N 5.187 124.526 119.300 0.065 0.000 2.667 105 C HA 0.763 5.223 4.460 0.001 0.000 0.323 105 C C -0.252 174.709 174.990 -0.048 0.000 1.214 105 C CA -0.843 58.096 59.018 -0.133 0.000 1.721 105 C CB 1.519 28.961 27.740 -0.495 0.000 2.275 105 C HN 0.762 nan 8.230 nan 0.000 0.491 106 I N 1.225 121.685 120.570 -0.184 0.000 2.533 106 I HA 0.508 4.678 4.170 0.001 0.000 0.290 106 I C -0.535 175.458 176.117 -0.207 0.000 1.056 106 I CA -0.026 61.250 61.300 -0.039 0.000 1.057 106 I CB 1.574 39.610 38.000 0.061 0.000 1.240 106 I HN 0.722 nan 8.210 nan 0.000 0.423 107 C N 5.464 124.769 119.300 0.008 0.000 2.707 107 C HA 0.613 5.073 4.460 0.001 0.000 0.313 107 C C -0.989 173.942 174.990 -0.098 0.000 1.209 107 C CA -0.532 58.464 59.018 -0.037 0.000 1.635 107 C CB 1.414 29.299 27.740 0.241 0.000 2.206 107 C HN 0.895 nan 8.230 nan 0.000 0.485 108 N N 2.129 120.628 118.700 -0.335 0.000 2.352 108 N HA 0.691 5.432 4.740 0.001 0.000 0.291 108 N C -1.182 173.844 175.510 -0.806 0.000 1.040 108 N CA -0.287 52.469 53.050 -0.490 0.000 0.864 108 N CB 1.945 40.285 38.487 -0.245 0.000 1.440 108 N HN 0.954 nan 8.380 nan 0.000 0.483 109 A N 1.070 123.080 122.820 -1.350 0.000 2.413 109 A HA 0.547 4.867 4.320 0.001 0.000 0.307 109 A C -1.539 175.551 177.584 -0.824 0.000 1.087 109 A CA -0.609 50.756 52.037 -1.121 0.000 0.750 109 A CB 1.480 19.690 19.000 -1.316 0.000 1.296 109 A HN 0.612 nan 8.150 nan 0.000 0.423 110 D N 1.498 121.551 120.400 -0.579 0.000 2.408 110 D HA 0.539 5.179 4.640 0.001 0.000 0.243 110 D C -1.417 174.671 176.300 -0.354 0.000 1.075 110 D CA -0.093 53.673 54.000 -0.390 0.000 0.832 110 D CB 1.064 41.723 40.800 -0.235 0.000 1.162 110 D HN 0.256 nan 8.370 nan 0.000 0.515 111 I N 2.390 122.762 120.570 -0.329 0.000 2.377 111 I HA 0.325 4.496 4.170 0.001 0.000 0.293 111 I C 0.423 176.526 176.117 -0.024 0.000 0.987 111 I CA -0.083 61.126 61.300 -0.153 0.000 1.185 111 I CB 2.127 40.023 38.000 -0.174 0.000 1.341 111 I HN 0.190 nan 8.210 nan 0.000 0.455 112 T N 5.056 119.647 114.554 0.062 0.000 2.923 112 T HA 0.628 4.978 4.350 0.001 0.000 0.311 112 T C -1.319 173.473 174.700 0.153 0.000 1.183 112 T CA -0.445 61.707 62.100 0.087 0.000 1.020 112 T CB 1.252 70.144 68.868 0.040 0.000 1.165 112 T HN 0.150 nan 8.240 nan 0.000 0.482 113 V N 3.171 123.161 119.914 0.126 0.000 2.427 113 V HA 0.621 4.741 4.120 0.001 0.000 0.286 113 V C 0.419 176.600 176.094 0.145 0.000 1.034 113 V CA -0.742 61.643 62.300 0.141 0.000 0.893 113 V CB 1.682 33.562 31.823 0.095 0.000 0.982 113 V HN 0.890 nan 8.190 nan 0.000 0.452 114 S N 3.400 119.225 115.700 0.208 0.000 2.404 114 S HA 0.297 4.767 4.470 0.001 0.000 0.309 114 S C 0.849 175.518 174.600 0.114 0.000 1.076 114 S CA -0.615 57.678 58.200 0.156 0.000 1.095 114 S CB 1.093 64.435 63.200 0.236 0.000 0.972 114 S HN 0.468 nan 8.310 nan 0.000 0.484 115 V N 5.280 125.241 119.914 0.078 0.000 2.358 115 V HA -0.103 4.017 4.120 0.001 0.000 0.246 115 V C 2.541 178.670 176.094 0.059 0.000 1.047 115 V CA 2.053 64.392 62.300 0.065 0.000 1.035 115 V CB -0.756 31.098 31.823 0.052 0.000 0.658 115 V HN 0.931 nan 8.190 nan 0.000 0.452 116 E N 0.343 120.575 120.200 0.054 0.000 2.085 116 E HA -0.269 4.082 4.350 0.001 0.000 0.194 116 E C 1.962 178.595 176.600 0.055 0.000 0.994 116 E CA 1.725 58.153 56.400 0.047 0.000 0.801 116 E CB -0.002 29.722 29.700 0.039 0.000 0.743 116 E HN 0.738 nan 8.360 nan 0.000 0.453 117 E N -0.154 120.092 120.200 0.076 0.000 2.474 117 E HA -0.013 4.338 4.350 0.001 0.000 0.194 117 E C 0.244 176.881 176.600 0.062 0.000 1.041 117 E CA 0.139 56.585 56.400 0.077 0.000 0.874 117 E CB 0.136 29.908 29.700 0.119 0.000 0.914 117 E HN 0.191 nan 8.360 nan 0.000 0.498 118 N N 0.466 119.204 118.700 0.064 0.000 2.721 118 N HA -0.200 4.540 4.740 0.001 0.000 0.249 118 N C -1.709 173.821 175.510 0.033 0.000 1.072 118 N CA 0.535 53.617 53.050 0.053 0.000 0.710 118 N CB -1.542 36.972 38.487 0.045 0.000 0.993 118 N HN 0.278 nan 8.380 nan 0.000 0.547 119 C N 0.768 120.091 119.300 0.038 0.000 2.408 119 C HA 0.745 5.205 4.460 0.001 0.000 0.321 119 C C 0.327 175.286 174.990 -0.051 0.000 1.245 119 C CA -1.019 57.964 59.018 -0.058 0.000 1.523 119 C CB 0.650 28.308 27.740 -0.136 0.000 2.178 119 C HN 0.496 nan 8.230 nan 0.000 0.488 120 M N 5.482 125.017 119.600 -0.108 0.000 2.144 120 M HA 0.489 4.969 4.480 0.001 0.000 0.356 120 M C -1.472 174.675 176.300 -0.255 0.000 1.217 120 M CA 0.128 55.402 55.300 -0.044 0.000 1.087 120 M CB 0.497 33.140 32.600 0.071 0.000 1.609 120 M HN 0.729 nan 8.290 nan 0.000 0.467 121 Y N 3.244 123.526 120.300 -0.031 0.000 2.387 121 Y HA 0.471 5.021 4.550 0.002 0.000 0.336 121 Y C -0.181 175.703 175.900 -0.028 0.000 1.067 121 Y CA -0.402 57.663 58.100 -0.059 0.000 1.114 121 Y CB 1.101 39.540 38.460 -0.035 0.000 1.208 121 Y HN 0.488 nan 8.280 nan 0.000 0.458 122 H N 2.514 121.559 119.070 -0.041 0.000 3.108 122 H HA 0.303 4.859 4.556 0.000 0.000 0.329 122 H C -1.682 173.689 175.328 0.072 0.000 0.978 122 H CA -0.635 55.401 56.048 -0.020 0.000 1.413 122 H CB 1.515 31.205 29.762 -0.120 0.000 1.670 122 H HN 0.760 nan 8.280 nan 0.000 0.512 123 E N 3.177 123.347 120.200 -0.050 0.000 2.155 123 E HA 0.378 4.728 4.350 0.001 0.000 0.264 123 E C -1.141 175.367 176.600 -0.153 0.000 0.886 123 E CA -0.516 55.877 56.400 -0.011 0.000 0.752 123 E CB 1.052 30.730 29.700 -0.037 0.000 1.133 123 E HN 0.646 nan 8.360 nan 0.000 0.414 124 S N 3.497 119.177 115.700 -0.033 0.000 2.632 124 S HA 0.736 5.207 4.470 0.001 0.000 0.289 124 S C -0.934 173.589 174.600 -0.128 0.000 1.115 124 S CA -1.134 56.984 58.200 -0.137 0.000 0.889 124 S CB 1.582 64.750 63.200 -0.053 0.000 1.116 124 S HN 0.245 nan 8.310 nan 0.000 0.486 125 K N 0.849 121.116 120.400 -0.221 0.000 2.443 125 K HA 0.518 4.838 4.320 0.001 0.000 0.252 125 K C -2.057 174.251 176.600 -0.486 0.000 0.933 125 K CA -0.205 55.856 56.287 -0.375 0.000 0.792 125 K CB 2.018 34.326 32.500 -0.321 0.000 1.185 125 K HN 0.777 nan 8.250 nan 0.000 0.425 126 F N 3.093 122.583 119.950 -0.767 0.000 2.507 126 F HA 0.422 4.949 4.527 -0.000 0.000 0.328 126 F C -1.369 174.030 175.800 -0.669 0.000 1.136 126 F CA -0.635 57.039 58.000 -0.544 0.000 0.930 126 F CB 1.068 39.974 39.000 -0.158 0.000 1.166 126 F HN 0.431 nan 8.300 nan 0.000 0.436 127 Y N 3.619 123.738 120.300 -0.301 0.000 2.391 127 Y HA 0.701 5.251 4.550 -0.001 0.000 0.341 127 Y C 0.266 176.038 175.900 -0.213 0.000 0.965 127 Y CA -1.338 56.683 58.100 -0.131 0.000 1.067 127 Y CB 2.293 40.685 38.460 -0.113 0.000 1.199 127 Y HN 0.733 nan 8.280 nan 0.000 0.450 128 G N 1.444 110.349 108.800 0.174 0.000 2.662 128 G HA2 0.625 4.585 3.960 0.001 0.000 0.302 128 G HA3 0.625 4.585 3.960 0.001 0.000 0.302 128 G C -1.576 173.428 174.900 0.174 0.000 1.389 128 G CA -0.934 44.278 45.100 0.186 0.000 0.998 128 G HN 0.754 nan 8.290 nan 0.000 0.502 129 V N -0.244 119.679 119.914 0.016 0.000 2.925 129 V HA 0.739 4.859 4.120 0.001 0.000 0.311 129 V C 0.342 176.347 176.094 -0.148 0.000 1.104 129 V CA -1.012 61.287 62.300 -0.001 0.000 0.954 129 V CB 1.866 33.685 31.823 -0.008 0.000 1.022 129 V HN 0.888 nan 8.190 nan 0.000 0.427 130 N N 0.666 119.325 118.700 -0.068 0.000 2.869 130 N HA -0.163 4.577 4.740 0.001 0.000 0.249 130 N C -0.684 174.720 175.510 -0.176 0.000 1.104 130 N CA 0.734 53.722 53.050 -0.104 0.000 0.760 130 N CB -0.894 37.518 38.487 -0.125 0.000 1.108 130 N HN 0.793 nan 8.380 nan 0.000 0.555 131 F N 1.593 121.509 119.950 -0.056 0.000 2.467 131 F HA 0.270 4.797 4.527 0.000 0.000 0.362 131 F C -1.427 174.337 175.800 -0.061 0.000 1.090 131 F CA -1.410 56.525 58.000 -0.107 0.000 1.202 131 F CB 0.574 39.488 39.000 -0.144 0.000 1.113 131 F HN -0.097 nan 8.300 nan 0.000 0.541 132 P HA 0.031 nan 4.420 nan 0.000 0.267 132 P C 0.060 177.401 177.300 0.068 0.000 1.205 132 P CA 0.108 63.247 63.100 0.065 0.000 0.765 132 P CB 1.029 32.753 31.700 0.040 0.000 0.828 133 A N 3.410 126.261 122.820 0.051 0.000 1.986 133 A HA -0.195 4.126 4.320 0.001 0.000 0.220 133 A C 1.415 179.008 177.584 0.014 0.000 1.171 133 A CA 1.742 53.800 52.037 0.035 0.000 0.640 133 A CB -0.779 18.238 19.000 0.029 0.000 0.811 133 A HN 0.460 nan 8.150 nan 0.000 0.451 134 D N -0.561 119.847 120.400 0.014 0.000 2.340 134 D HA 0.205 4.846 4.640 0.001 0.000 0.217 134 D C 0.915 177.215 176.300 0.001 0.000 1.081 134 D CA 0.610 54.612 54.000 0.003 0.000 0.842 134 D CB 0.003 40.806 40.800 0.004 0.000 0.934 134 D HN 0.387 nan 8.370 nan 0.000 0.511 135 G N 1.377 110.182 108.800 0.008 0.000 2.504 135 G HA2 0.258 4.218 3.960 0.001 0.000 0.288 135 G HA3 0.258 4.218 3.960 0.001 0.000 0.288 135 G C -1.459 173.428 174.900 -0.022 0.000 1.182 135 G CA -0.987 44.117 45.100 0.006 0.000 0.894 135 G HN -0.136 nan 8.290 nan 0.000 0.521 136 P HA -0.098 nan 4.420 nan 0.000 0.221 136 P C 1.852 179.092 177.300 -0.100 0.000 1.145 136 P CA 0.478 63.543 63.100 -0.059 0.000 0.795 136 P CB 0.174 31.845 31.700 -0.049 0.000 0.775 137 V N -0.277 119.565 119.914 -0.120 0.000 2.283 137 V HA -0.176 3.945 4.120 0.001 0.000 0.243 137 V C 2.563 178.534 176.094 -0.204 0.000 1.039 137 V CA 1.667 63.830 62.300 -0.228 0.000 1.016 137 V CB -1.001 30.554 31.823 -0.447 0.000 0.650 137 V HN 0.030 nan 8.190 nan 0.000 0.449 138 M N -0.607 118.906 119.600 -0.144 0.000 2.394 138 M HA 0.008 4.488 4.480 0.001 0.000 0.264 138 M C 1.775 178.023 176.300 -0.088 0.000 1.073 138 M CA 1.245 56.489 55.300 -0.093 0.000 1.111 138 M CB -0.903 31.680 32.600 -0.029 0.000 1.401 138 M HN 0.199 nan 8.290 nan 0.000 0.448 139 K N 0.689 121.039 120.400 -0.084 0.000 2.444 139 K HA 0.097 4.418 4.320 0.001 0.000 0.193 139 K C 0.169 176.706 176.600 -0.105 0.000 1.024 139 K CA 0.059 56.297 56.287 -0.082 0.000 1.077 139 K CB 0.042 32.506 32.500 -0.061 0.000 0.833 139 K HN 0.342 nan 8.250 nan 0.000 0.517 140 K N 0.482 120.803 120.400 -0.131 0.000 3.150 140 K HA -0.143 4.178 4.320 0.001 0.000 0.267 140 K C -0.022 176.500 176.600 -0.131 0.000 1.028 140 K CA 0.412 56.606 56.287 -0.156 0.000 0.753 140 K CB -0.809 31.583 32.500 -0.180 0.000 1.288 140 K HN 0.028 nan 8.250 nan 0.000 0.473 141 M N 0.429 119.961 119.600 -0.113 0.000 2.771 141 M HA 0.030 4.510 4.480 0.001 0.000 0.341 141 M C 0.641 176.881 176.300 -0.100 0.000 1.226 141 M CA 0.289 55.533 55.300 -0.093 0.000 0.955 141 M CB 0.030 32.588 32.600 -0.069 0.000 1.318 141 M HN 0.297 nan 8.290 nan 0.000 0.514 142 T N -2.909 111.567 114.554 -0.130 0.000 2.944 142 T HA 0.545 4.895 4.350 0.001 0.000 0.284 142 T C -0.215 174.401 174.700 -0.141 0.000 1.010 142 T CA -0.413 61.597 62.100 -0.150 0.000 1.025 142 T CB 2.546 71.288 68.868 -0.209 0.000 1.079 142 T HN 0.100 nan 8.240 nan 0.000 0.516 143 D N 0.780 121.094 120.400 -0.142 0.000 3.060 143 D HA 0.248 4.888 4.640 0.001 0.000 0.326 143 D C -0.364 175.882 176.300 -0.089 0.000 1.253 143 D CA -0.060 53.881 54.000 -0.099 0.000 0.737 143 D CB -0.705 40.055 40.800 -0.066 0.000 1.260 143 D HN 0.764 nan 8.370 nan 0.000 0.542 144 N N 0.089 118.715 118.700 -0.124 0.000 5.131 144 N HA -0.210 4.530 4.740 0.001 0.000 0.362 144 N C -1.151 174.298 175.510 -0.101 0.000 1.524 144 N CA 0.303 53.317 53.050 -0.061 0.000 2.717 144 N CB -0.209 38.311 38.487 0.056 0.000 0.499 144 N HN 0.190 nan 8.380 nan 0.000 0.748 145 W N 1.261 122.619 121.300 0.097 0.000 2.251 145 W HA 0.371 5.031 4.660 0.000 0.000 0.329 145 W C 1.192 177.756 176.519 0.075 0.000 1.234 145 W CA -0.307 57.095 57.345 0.094 0.000 1.228 145 W CB 0.383 29.897 29.460 0.089 0.000 1.135 145 W HN 0.425 nan 8.180 nan 0.000 0.576 146 E N 2.874 123.263 120.200 0.316 0.000 2.383 146 E HA 0.159 4.510 4.350 0.001 0.000 0.264 146 E C -1.946 174.761 176.600 0.178 0.000 1.050 146 E CA -1.750 54.766 56.400 0.195 0.000 0.896 146 E CB 0.564 30.354 29.700 0.150 0.000 0.982 146 E HN 0.020 nan 8.360 nan 0.000 0.424 147 P HA -0.018 nan 4.420 nan 0.000 0.268 147 P C -1.224 176.117 177.300 0.068 0.000 1.208 147 P CA 0.072 63.228 63.100 0.093 0.000 0.777 147 P CB 0.843 32.580 31.700 0.062 0.000 0.875 148 S N 0.527 116.267 115.700 0.066 0.000 2.704 148 S HA 0.615 5.086 4.470 0.001 0.000 0.296 148 S C -1.230 173.400 174.600 0.049 0.000 1.138 148 S CA -0.777 57.449 58.200 0.042 0.000 0.875 148 S CB 1.323 64.513 63.200 -0.016 0.000 1.151 148 S HN 0.571 nan 8.310 nan 0.000 0.500 149 C N 1.546 120.853 119.300 0.011 0.000 2.356 149 C HA 0.623 5.083 4.460 0.001 0.000 0.324 149 C C -0.288 174.741 174.990 0.066 0.000 1.167 149 C CA -0.240 58.768 59.018 -0.016 0.000 1.420 149 C CB -0.548 27.075 27.740 -0.195 0.000 2.036 149 C HN 1.010 nan 8.230 nan 0.000 0.435 150 E N 4.473 124.778 120.200 0.176 0.000 2.197 150 E HA 0.280 4.630 4.350 0.001 0.000 0.281 150 E C -0.568 176.207 176.600 0.292 0.000 0.995 150 E CA -0.358 56.161 56.400 0.198 0.000 0.808 150 E CB 0.814 30.672 29.700 0.265 0.000 1.093 150 E HN 0.726 nan 8.360 nan 0.000 0.394 151 K N 5.653 126.211 120.400 0.264 0.000 2.258 151 K HA 0.216 4.536 4.320 0.001 0.000 0.284 151 K C -0.597 176.048 176.600 0.076 0.000 1.051 151 K CA -0.590 55.835 56.287 0.229 0.000 0.923 151 K CB 0.565 33.159 32.500 0.157 0.000 1.046 151 K HN 0.471 nan 8.250 nan 0.000 0.474 152 I N 6.567 127.105 120.570 -0.053 0.000 2.321 152 I HA 0.305 4.475 4.170 0.001 0.000 0.291 152 I C -0.106 175.958 176.117 -0.089 0.000 0.998 152 I CA -0.686 60.531 61.300 -0.138 0.000 1.227 152 I CB 1.017 38.724 38.000 -0.488 0.000 1.368 152 I HN 0.579 nan 8.210 nan 0.000 0.466 153 I N 8.399 128.962 120.570 -0.010 0.000 2.418 153 I HA 0.333 4.504 4.170 0.001 0.000 0.287 153 I C -2.297 173.822 176.117 0.004 0.000 1.008 153 I CA -1.818 59.494 61.300 0.021 0.000 1.104 153 I CB 2.494 40.487 38.000 -0.011 0.000 1.264 153 I HN 0.302 nan 8.210 nan 0.000 0.438 154 P HA 0.126 nan 4.420 nan 0.000 0.275 154 P C -0.649 176.648 177.300 -0.005 0.000 1.227 154 P CA -0.226 62.864 63.100 -0.017 0.000 0.781 154 P CB 1.392 33.101 31.700 0.016 0.000 0.906 155 V N 5.749 125.653 119.914 -0.016 0.000 2.257 155 V HA 0.150 4.271 4.120 0.001 0.000 0.269 155 V C -1.458 174.644 176.094 0.013 0.000 1.040 155 V CA -1.369 60.933 62.300 0.003 0.000 0.813 155 V CB 0.821 32.648 31.823 0.006 0.000 1.065 155 V HN 0.468 nan 8.190 nan 0.000 0.457 156 P HA -0.054 nan 4.420 nan 0.000 0.219 156 P C 1.429 178.744 177.300 0.025 0.000 1.150 156 P CA 0.744 63.858 63.100 0.023 0.000 0.814 156 P CB 0.248 31.962 31.700 0.023 0.000 0.787 157 K N -0.238 120.175 120.400 0.021 0.000 2.360 157 K HA -0.078 4.243 4.320 0.001 0.000 0.201 157 K C 1.663 178.279 176.600 0.026 0.000 1.046 157 K CA 1.118 57.417 56.287 0.020 0.000 0.945 157 K CB -0.368 32.142 32.500 0.016 0.000 0.750 157 K HN 0.410 nan 8.250 nan 0.000 0.464 158 Q N -1.564 118.256 119.800 0.033 0.000 2.211 158 Q HA 0.186 4.527 4.340 0.001 0.000 0.242 158 Q C 0.521 176.561 176.000 0.066 0.000 0.825 158 Q CA 0.341 56.170 55.803 0.043 0.000 0.951 158 Q CB 1.040 29.801 28.738 0.039 0.000 1.130 158 Q HN 0.308 nan 8.270 nan 0.000 0.496 159 G N 2.664 111.507 108.800 0.072 0.000 2.225 159 G HA2 -0.270 3.691 3.960 0.001 0.000 0.267 159 G HA3 -0.270 3.691 3.960 0.001 0.000 0.267 159 G C 0.173 175.190 174.900 0.196 0.000 1.024 159 G CA 0.899 46.074 45.100 0.125 0.000 0.784 159 G HN 0.489 nan 8.290 nan 0.000 0.507 160 I N -2.957 117.668 120.570 0.093 0.000 2.957 160 I HA 0.887 5.058 4.170 0.001 0.000 0.310 160 I C 0.021 176.057 176.117 -0.135 0.000 1.063 160 I CA -1.820 59.508 61.300 0.047 0.000 1.033 160 I CB 1.868 39.927 38.000 0.098 0.000 1.230 160 I HN -0.068 nan 8.210 nan 0.000 0.447 161 L N 2.393 123.503 121.223 -0.189 0.000 2.333 161 L HA 0.618 4.959 4.340 0.001 0.000 0.269 161 L C -0.498 176.435 176.870 0.104 0.000 1.010 161 L CA -1.043 53.731 54.840 -0.109 0.000 0.818 161 L CB 1.666 43.563 42.059 -0.269 0.000 1.306 161 L HN 0.507 nan 8.230 nan 0.000 0.430 162 K N 1.108 121.559 120.400 0.086 0.000 2.207 162 K HA 0.695 5.016 4.320 0.001 0.000 0.255 162 K C -0.241 176.454 176.600 0.158 0.000 0.941 162 K CA -0.501 55.830 56.287 0.074 0.000 0.825 162 K CB 2.089 34.597 32.500 0.013 0.000 1.119 162 K HN 0.784 nan 8.250 nan 0.000 0.430 163 G N 0.494 109.379 108.800 0.140 0.000 2.482 163 G HA2 0.448 4.409 3.960 0.001 0.000 0.317 163 G HA3 0.448 4.409 3.960 0.001 0.000 0.317 163 G C -1.407 173.521 174.900 0.047 0.000 1.241 163 G CA -0.257 44.955 45.100 0.185 0.000 0.967 163 G HN 0.440 nan 8.290 nan 0.000 0.482 164 D N 0.102 120.532 120.400 0.050 0.000 2.479 164 D HA 0.411 5.051 4.640 0.001 0.000 0.246 164 D C -1.449 174.853 176.300 0.004 0.000 1.336 164 D CA -0.356 53.648 54.000 0.007 0.000 0.967 164 D CB 1.721 42.520 40.800 -0.002 0.000 1.275 164 D HN 0.358 nan 8.370 nan 0.000 0.577 165 V N 2.968 122.850 119.914 -0.053 0.000 2.686 165 V HA 0.574 4.695 4.120 0.001 0.000 0.306 165 V C -1.013 174.934 176.094 -0.245 0.000 1.065 165 V CA -0.561 61.660 62.300 -0.132 0.000 0.894 165 V CB 2.035 33.754 31.823 -0.174 0.000 1.004 165 V HN 0.546 nan 8.190 nan 0.000 0.424 166 S N 8.427 124.013 115.700 -0.190 0.000 2.411 166 S HA 0.578 5.049 4.470 0.001 0.000 0.294 166 S C -0.242 174.171 174.600 -0.312 0.000 1.115 166 S CA -0.658 57.401 58.200 -0.236 0.000 1.071 166 S CB 0.051 63.186 63.200 -0.108 0.000 0.967 166 S HN 0.657 nan 8.310 nan 0.000 0.488 167 M N 4.346 123.640 119.600 -0.510 0.000 2.478 167 M HA 0.407 4.888 4.480 0.001 0.000 0.327 167 M C -1.419 174.686 176.300 -0.325 0.000 1.187 167 M CA -0.382 54.674 55.300 -0.407 0.000 1.022 167 M CB 1.318 33.411 32.600 -0.846 0.000 1.629 167 M HN 0.624 nan 8.290 nan 0.000 0.461 168 Y N 1.684 122.112 120.300 0.213 0.000 2.327 168 Y HA 0.401 4.951 4.550 0.001 0.000 0.325 168 Y C -0.551 175.478 175.900 0.216 0.000 0.999 168 Y CA -0.918 57.299 58.100 0.195 0.000 1.195 168 Y CB 1.402 39.916 38.460 0.090 0.000 1.132 168 Y HN 0.451 nan 8.280 nan 0.000 0.455 169 L N 5.351 126.616 121.223 0.069 0.000 2.283 169 L HA 0.439 4.780 4.340 0.001 0.000 0.287 169 L C -0.715 176.077 176.870 -0.129 0.000 1.073 169 L CA -0.373 54.222 54.840 -0.408 0.000 0.822 169 L CB -0.004 41.576 42.059 -0.797 0.000 1.186 169 L HN 0.542 nan 8.230 nan 0.000 0.436 170 L N 5.854 127.021 121.223 -0.093 0.000 2.456 170 L HA 0.213 4.553 4.340 0.001 0.000 0.272 170 L C -0.151 176.673 176.870 -0.076 0.000 1.189 170 L CA -0.019 54.798 54.840 -0.039 0.000 0.846 170 L CB 0.229 42.279 42.059 -0.015 0.000 1.111 170 L HN 0.501 nan 8.230 nan 0.000 0.475 171 L N 3.093 124.290 121.223 -0.042 0.000 2.317 171 L HA 0.312 4.652 4.340 0.001 0.000 0.281 171 L C 1.156 178.000 176.870 -0.043 0.000 1.024 171 L CA -0.764 54.046 54.840 -0.050 0.000 0.810 171 L CB 1.672 43.715 42.059 -0.027 0.000 1.240 171 L HN 0.594 nan 8.230 nan 0.000 0.427 172 K N 0.991 121.359 120.400 -0.053 0.000 2.144 172 K HA -0.227 4.093 4.320 0.001 0.000 0.209 172 K C 1.063 177.645 176.600 -0.031 0.000 1.047 172 K CA 2.106 58.367 56.287 -0.043 0.000 0.927 172 K CB -0.091 32.379 32.500 -0.050 0.000 0.716 172 K HN 0.760 nan 8.250 nan 0.000 0.454 173 D N -1.270 119.114 120.400 -0.027 0.000 2.352 173 D HA 0.011 4.651 4.640 0.001 0.000 0.232 173 D C 1.023 177.315 176.300 -0.013 0.000 1.055 173 D CA 0.816 54.805 54.000 -0.019 0.000 0.891 173 D CB 0.233 41.024 40.800 -0.016 0.000 0.897 173 D HN 0.315 nan 8.370 nan 0.000 0.529 174 G N -1.222 107.570 108.800 -0.013 0.000 2.213 174 G HA2 -0.184 3.776 3.960 0.001 0.000 0.236 174 G HA3 -0.184 3.776 3.960 0.001 0.000 0.236 174 G C 0.735 175.634 174.900 -0.002 0.000 0.991 174 G CA 0.054 45.149 45.100 -0.009 0.000 0.629 174 G HN 0.806 nan 8.290 nan 0.000 0.517 175 G N -0.004 108.797 108.800 0.002 0.000 2.611 175 G HA2 0.608 4.568 3.960 0.001 0.000 0.273 175 G HA3 0.608 4.568 3.960 0.001 0.000 0.273 175 G C 0.159 175.077 174.900 0.031 0.000 1.305 175 G CA 0.113 45.224 45.100 0.017 0.000 1.010 175 G HN 1.090 nan 8.290 nan 0.000 0.509 176 R N -1.116 119.423 120.500 0.065 0.000 2.604 176 R HA 0.536 4.876 4.340 0.001 0.000 0.281 176 R C -1.988 174.401 176.300 0.149 0.000 1.020 176 R CA -0.995 55.176 56.100 0.118 0.000 0.899 176 R CB 1.712 32.115 30.300 0.173 0.000 1.205 176 R HN 0.393 nan 8.270 nan 0.000 0.450 177 L N 2.508 123.816 121.223 0.141 0.000 2.305 177 L HA 0.461 4.801 4.340 0.001 0.000 0.284 177 L C -0.343 176.620 176.870 0.155 0.000 1.013 177 L CA -0.554 54.382 54.840 0.159 0.000 0.819 177 L CB 1.313 43.469 42.059 0.162 0.000 1.227 177 L HN 0.562 nan 8.230 nan 0.000 0.417 178 R N 3.794 124.343 120.500 0.080 0.000 2.490 178 R HA 0.472 4.813 4.340 0.001 0.000 0.280 178 R C -0.978 175.297 176.300 -0.042 0.000 1.077 178 R CA -0.351 55.658 56.100 -0.152 0.000 1.065 178 R CB 0.972 31.150 30.300 -0.204 0.000 1.003 178 R HN 0.676 nan 8.270 nan 0.000 0.470 179 C N 2.589 121.785 119.300 -0.172 0.000 2.608 179 C HA 0.224 4.685 4.460 0.001 0.000 0.325 179 C C -0.925 173.926 174.990 -0.232 0.000 1.147 179 C CA -0.621 58.261 59.018 -0.227 0.000 1.359 179 C CB 1.638 29.200 27.740 -0.296 0.000 1.912 179 C HN 0.764 nan 8.230 nan 0.000 0.466 180 Q N 4.026 123.747 119.800 -0.131 0.000 2.331 180 Q HA 0.567 4.907 4.340 0.001 0.000 0.257 180 Q C -1.446 174.589 176.000 0.059 0.000 0.957 180 Q CA -0.037 55.712 55.803 -0.090 0.000 0.923 180 Q CB 0.303 28.999 28.738 -0.069 0.000 1.212 180 Q HN 0.573 nan 8.270 nan 0.000 0.443 181 F N 2.862 122.608 119.950 -0.340 0.000 2.410 181 F HA 0.411 4.939 4.527 0.002 0.000 0.349 181 F C -0.015 175.598 175.800 -0.312 0.000 1.117 181 F CA -0.974 56.752 58.000 -0.456 0.000 1.104 181 F CB 1.243 39.907 39.000 -0.560 0.000 1.122 181 F HN 0.447 nan 8.300 nan 0.000 0.483 182 D N 2.479 122.806 120.400 -0.122 0.000 2.593 182 D HA 0.359 4.999 4.640 0.001 0.000 0.251 182 D C -0.634 175.563 176.300 -0.172 0.000 1.140 182 D CA -0.133 53.801 54.000 -0.109 0.000 0.855 182 D CB 2.346 43.101 40.800 -0.074 0.000 1.267 182 D HN 0.363 nan 8.370 nan 0.000 0.532 183 T N 0.330 114.763 114.554 -0.202 0.000 2.908 183 T HA 0.518 4.868 4.350 0.001 0.000 0.290 183 T C -0.088 174.415 174.700 -0.328 0.000 1.034 183 T CA -0.694 61.201 62.100 -0.342 0.000 1.010 183 T CB 2.239 70.711 68.868 -0.660 0.000 1.068 183 T HN 0.001 nan 8.240 nan 0.000 0.481 184 V N 2.434 122.181 119.914 -0.278 0.000 2.444 184 V HA 0.426 4.546 4.120 0.001 0.000 0.294 184 V C -1.444 174.600 176.094 -0.084 0.000 1.022 184 V CA -0.963 61.257 62.300 -0.133 0.000 0.850 184 V CB 0.824 32.642 31.823 -0.007 0.000 0.992 184 V HN 0.844 nan 8.190 nan 0.000 0.426 185 Y N 3.428 123.873 120.300 0.242 0.000 2.331 185 Y HA 0.592 5.143 4.550 0.000 0.000 0.338 185 Y C 0.432 176.550 175.900 0.362 0.000 0.976 185 Y CA -0.731 57.619 58.100 0.417 0.000 1.137 185 Y CB 1.599 40.304 38.460 0.409 0.000 1.172 185 Y HN 0.467 nan 8.280 nan 0.000 0.478 186 K N 2.766 123.541 120.400 0.624 0.000 2.535 186 K HA 0.672 4.993 4.320 0.001 0.000 0.253 186 K C -0.706 176.179 176.600 0.475 0.000 0.953 186 K CA -0.797 55.770 56.287 0.467 0.000 0.863 186 K CB 1.914 34.581 32.500 0.280 0.000 1.111 186 K HN 0.724 nan 8.250 nan 0.000 0.431 187 A N 2.715 125.760 122.820 0.375 0.000 2.498 187 A HA 0.045 4.365 4.320 0.001 0.000 0.239 187 A C 0.828 178.470 177.584 0.097 0.000 1.068 187 A CA 0.003 52.096 52.037 0.093 0.000 0.766 187 A CB 0.253 19.036 19.000 -0.361 0.000 1.003 187 A HN 0.828 nan 8.150 nan 0.000 0.497 188 K N 0.845 121.292 120.400 0.079 0.000 2.209 188 K HA -0.041 4.279 4.320 0.001 0.000 0.204 188 K C 0.175 176.789 176.600 0.023 0.000 1.048 188 K CA 1.347 57.664 56.287 0.051 0.000 0.940 188 K CB -0.012 32.510 32.500 0.037 0.000 0.729 188 K HN 0.537 nan 8.250 nan 0.000 0.451 189 S N 0.828 116.524 115.700 -0.006 0.000 2.449 189 S HA 0.232 4.703 4.470 0.001 0.000 0.310 189 S C -0.463 174.116 174.600 -0.035 0.000 1.096 189 S CA -0.811 57.379 58.200 -0.016 0.000 1.095 189 S CB 2.063 65.247 63.200 -0.026 0.000 1.007 189 S HN -0.138 nan 8.310 nan 0.000 0.474 190 V N 6.761 126.676 119.914 0.001 0.000 2.458 190 V HA 0.130 4.250 4.120 0.001 0.000 0.287 190 V C -1.498 174.589 176.094 -0.012 0.000 1.009 190 V CA -0.935 61.376 62.300 0.019 0.000 1.091 190 V CB -0.313 31.539 31.823 0.049 0.000 0.960 190 V HN 0.679 nan 8.190 nan 0.000 0.476 191 P HA 0.345 nan 4.420 nan 0.000 0.277 191 P C 0.411 177.706 177.300 -0.008 0.000 1.240 191 P CA -0.622 62.444 63.100 -0.058 0.000 0.798 191 P CB 1.096 32.714 31.700 -0.137 0.000 0.979 192 R N 0.801 121.293 120.500 -0.013 0.000 2.090 192 R HA 0.037 4.377 4.340 0.001 0.000 0.228 192 R C 0.633 176.932 176.300 -0.001 0.000 1.110 192 R CA 0.813 56.912 56.100 -0.002 0.000 0.973 192 R CB -0.171 30.126 30.300 -0.004 0.000 0.869 192 R HN 0.457 nan 8.270 nan 0.000 0.440 193 K N 1.375 121.766 120.400 -0.016 0.000 2.316 193 K HA 0.211 4.531 4.320 0.001 0.000 0.289 193 K C -0.260 176.341 176.600 0.001 0.000 1.070 193 K CA 0.130 56.407 56.287 -0.017 0.000 0.928 193 K CB 0.872 33.350 32.500 -0.037 0.000 1.039 193 K HN -0.101 nan 8.250 nan 0.000 0.480 194 M N 4.241 123.850 119.600 0.016 0.000 2.465 194 M HA 0.406 4.886 4.480 0.001 0.000 0.316 194 M C -2.310 173.995 176.300 0.009 0.000 1.121 194 M CA -2.560 52.766 55.300 0.043 0.000 0.934 194 M CB 1.458 34.085 32.600 0.045 0.000 1.692 194 M HN 0.390 nan 8.290 nan 0.000 0.444 195 P HA 0.291 nan 4.420 nan 0.000 0.276 195 P C -0.887 176.435 177.300 0.037 0.000 1.252 195 P CA -0.332 62.768 63.100 0.000 0.000 0.802 195 P CB 0.778 32.496 31.700 0.031 0.000 1.035 196 D N 0.041 120.448 120.400 0.012 0.000 2.358 196 D HA 0.065 4.705 4.640 0.001 0.000 0.244 196 D C 0.296 176.664 176.300 0.114 0.000 1.163 196 D CA -0.097 53.912 54.000 0.016 0.000 0.945 196 D CB 0.260 40.990 40.800 -0.117 0.000 1.152 196 D HN 0.452 nan 8.370 nan 0.000 0.451 197 W N 2.369 123.677 121.300 0.013 0.000 2.293 197 W HA 0.084 4.744 4.660 0.000 0.000 0.342 197 W C -0.363 176.132 176.519 -0.041 0.000 1.274 197 W CA -0.043 57.263 57.345 -0.065 0.000 1.290 197 W CB -0.272 29.104 29.460 -0.140 0.000 1.176 197 W HN 0.441 nan 8.180 nan 0.000 0.570 198 H N 0.862 119.901 119.070 -0.050 0.000 2.933 198 H HA 0.567 5.123 4.556 0.001 0.000 0.310 198 H C -1.902 173.329 175.328 -0.162 0.000 1.351 198 H CA -1.396 54.442 56.048 -0.349 0.000 1.137 198 H CB 0.684 30.316 29.762 -0.217 0.000 1.853 198 H HN 0.448 nan 8.280 nan 0.000 0.539 199 F N 0.042 120.091 119.950 0.165 0.000 2.470 199 F HA 0.602 5.130 4.527 0.001 0.000 0.329 199 F C 0.272 176.076 175.800 0.007 0.000 1.072 199 F CA -0.957 57.095 58.000 0.087 0.000 0.989 199 F CB 2.004 41.059 39.000 0.092 0.000 1.193 199 F HN 0.190 nan 8.300 nan 0.000 0.481 200 I N 2.059 122.728 120.570 0.164 0.000 2.447 200 I HA 0.243 4.414 4.170 0.001 0.000 0.287 200 I C -0.851 175.142 176.117 -0.207 0.000 1.023 200 I CA -0.662 60.580 61.300 -0.098 0.000 1.083 200 I CB 1.897 39.779 38.000 -0.197 0.000 1.245 200 I HN 0.519 nan 8.210 nan 0.000 0.434 201 Q N 5.410 125.056 119.800 -0.257 0.000 2.230 201 Q HA 0.476 4.816 4.340 0.001 0.000 0.253 201 Q C -1.049 174.742 176.000 -0.349 0.000 0.919 201 Q CA -0.553 55.124 55.803 -0.209 0.000 0.908 201 Q CB 1.877 30.531 28.738 -0.140 0.000 1.245 201 Q HN 0.549 nan 8.270 nan 0.000 0.437 202 H N 1.175 120.212 119.070 -0.056 0.000 2.690 202 H HA 0.467 5.024 4.556 0.001 0.000 0.368 202 H C -0.922 174.403 175.328 -0.005 0.000 1.150 202 H CA -0.798 55.231 56.048 -0.032 0.000 1.174 202 H CB 2.340 32.090 29.762 -0.021 0.000 1.684 202 H HN 0.395 nan 8.280 nan 0.000 0.538 203 K N 3.140 123.638 120.400 0.164 0.000 2.601 203 K HA 0.360 4.680 4.320 0.001 0.000 0.249 203 K C -1.620 175.083 176.600 0.172 0.000 0.966 203 K CA -0.469 55.906 56.287 0.146 0.000 0.827 203 K CB 1.429 33.998 32.500 0.116 0.000 1.178 203 K HN 0.466 nan 8.250 nan 0.000 0.437 204 L N 2.768 124.096 121.223 0.176 0.000 2.334 204 L HA 0.547 4.887 4.340 0.001 0.000 0.275 204 L C 0.214 177.186 176.870 0.170 0.000 1.036 204 L CA -0.718 54.231 54.840 0.183 0.000 0.807 204 L CB 1.967 44.166 42.059 0.232 0.000 1.231 204 L HN 0.804 nan 8.230 nan 0.000 0.438 205 T N -0.376 114.269 114.554 0.151 0.000 2.907 205 T HA 0.636 4.987 4.350 0.001 0.000 0.292 205 T C -0.666 174.127 174.700 0.156 0.000 1.043 205 T CA -0.930 61.257 62.100 0.144 0.000 1.003 205 T CB 2.409 71.354 68.868 0.128 0.000 1.084 205 T HN 0.537 nan 8.240 nan 0.000 0.483 206 R N 1.323 121.917 120.500 0.155 0.000 2.548 206 R HA 0.411 4.751 4.340 0.001 0.000 0.280 206 R C -1.728 174.657 176.300 0.141 0.000 1.061 206 R CA -0.373 55.834 56.100 0.179 0.000 0.915 206 R CB 2.165 32.564 30.300 0.165 0.000 1.210 206 R HN 1.010 nan 8.270 nan 0.000 0.442 207 E N 2.965 123.278 120.200 0.188 0.000 2.260 207 E HA 0.129 4.479 4.350 0.001 0.000 0.266 207 E C -1.546 175.152 176.600 0.163 0.000 0.887 207 E CA -0.610 55.871 56.400 0.134 0.000 0.777 207 E CB 1.590 31.365 29.700 0.125 0.000 1.205 207 E HN 0.581 nan 8.360 nan 0.000 0.414 208 D N 2.998 123.442 120.400 0.074 0.000 2.424 208 D HA 0.071 4.711 4.640 0.001 0.000 0.244 208 D C -0.041 176.311 176.300 0.086 0.000 1.134 208 D CA 0.270 54.318 54.000 0.079 0.000 0.881 208 D CB 0.666 41.445 40.800 -0.035 0.000 1.191 208 D HN 0.387 nan 8.370 nan 0.000 0.445 209 R N 2.204 122.773 120.500 0.116 0.000 2.698 209 R HA 0.195 4.535 4.340 0.001 0.000 0.422 209 R C -0.542 175.790 176.300 0.053 0.000 1.073 209 R CA -0.477 55.662 56.100 0.066 0.000 1.054 209 R CB 0.789 31.125 30.300 0.060 0.000 1.373 209 R HN 0.297 nan 8.270 nan 0.000 0.593 210 S N 1.475 117.204 115.700 0.048 0.000 2.564 210 S HA 0.067 4.537 4.470 0.001 0.000 0.278 210 S C 0.151 174.758 174.600 0.012 0.000 1.333 210 S CA -0.216 58.005 58.200 0.035 0.000 1.048 210 S CB 0.889 64.100 63.200 0.018 0.000 0.900 210 S HN 0.373 nan 8.310 nan 0.000 0.505 211 D N 1.011 121.417 120.400 0.009 0.000 2.720 211 D HA 0.667 5.307 4.640 0.001 0.000 0.232 211 D C 0.848 177.147 176.300 -0.002 0.000 1.173 211 D CA -0.449 53.552 54.000 0.001 0.000 1.082 211 D CB -0.144 40.657 40.800 0.001 0.000 1.235 211 D HN 0.365 nan 8.370 nan 0.000 0.636 212 A N -0.994 121.824 122.820 -0.002 0.000 1.984 212 A HA 0.085 4.405 4.320 0.001 0.000 0.214 212 A C 1.879 179.464 177.584 0.001 0.000 1.173 212 A CA 0.927 52.962 52.037 -0.003 0.000 0.673 212 A CB -0.524 18.474 19.000 -0.004 0.000 0.830 212 A HN 0.325 nan 8.150 nan 0.000 0.453 213 K N 0.219 120.621 120.400 0.003 0.000 2.062 213 K HA 0.090 4.411 4.320 0.001 0.000 0.205 213 K C -0.105 176.502 176.600 0.011 0.000 1.051 213 K CA 0.893 57.185 56.287 0.007 0.000 0.941 213 K CB 0.114 32.618 32.500 0.006 0.000 0.719 213 K HN 0.428 nan 8.250 nan 0.000 0.440 214 N N -0.370 118.337 118.700 0.013 0.000 2.405 214 N HA 0.046 4.787 4.740 0.001 0.000 0.274 214 N C -1.670 173.859 175.510 0.032 0.000 1.170 214 N CA -0.566 52.497 53.050 0.022 0.000 0.848 214 N CB 1.869 40.366 38.487 0.017 0.000 1.629 214 N HN -0.033 nan 8.380 nan 0.000 0.481 215 Q N 1.593 121.423 119.800 0.050 0.000 2.279 215 Q HA 0.301 4.642 4.340 0.001 0.000 0.256 215 Q C -1.111 174.981 176.000 0.153 0.000 0.937 215 Q CA 0.141 55.997 55.803 0.089 0.000 0.933 215 Q CB 0.615 29.400 28.738 0.077 0.000 1.189 215 Q HN 0.334 nan 8.270 nan 0.000 0.417 216 K N 4.102 124.617 120.400 0.193 0.000 2.527 216 K HA 0.504 4.824 4.320 0.001 0.000 0.260 216 K C -1.633 175.158 176.600 0.319 0.000 0.937 216 K CA -0.696 55.679 56.287 0.146 0.000 0.826 216 K CB 1.777 34.298 32.500 0.035 0.000 1.359 216 K HN 0.720 nan 8.250 nan 0.000 0.434 217 W N 0.013 121.271 121.300 -0.070 0.000 3.025 217 W HA 0.479 5.139 4.660 0.001 0.000 0.343 217 W C -1.505 175.003 176.519 -0.019 0.000 1.246 217 W CA -0.974 56.346 57.345 -0.041 0.000 1.178 217 W CB 0.610 30.039 29.460 -0.052 0.000 1.463 217 W HN 0.598 nan 8.180 nan 0.000 0.578 218 H N 1.863 121.003 119.070 0.117 0.000 2.505 218 H HA 0.646 5.202 4.556 0.001 0.000 0.338 218 H C -1.460 173.910 175.328 0.071 0.000 1.057 218 H CA -0.772 55.266 56.048 -0.016 0.000 1.202 218 H CB 1.438 31.200 29.762 -0.001 0.000 1.466 218 H HN 0.638 nan 8.280 nan 0.000 0.499 219 L N 5.067 126.059 121.223 -0.386 0.000 2.365 219 L HA 0.505 4.845 4.340 0.001 0.000 0.273 219 L C -0.615 176.064 176.870 -0.319 0.000 1.000 219 L CA -0.552 54.179 54.840 -0.183 0.000 0.819 219 L CB 1.799 43.775 42.059 -0.139 0.000 1.284 219 L HN 0.895 nan 8.230 nan 0.000 0.418 220 T N 0.341 114.832 114.554 -0.105 0.000 2.908 220 T HA 0.545 4.895 4.350 0.001 0.000 0.290 220 T C -0.821 173.902 174.700 0.039 0.000 1.034 220 T CA -0.709 61.353 62.100 -0.064 0.000 1.010 220 T CB 2.410 71.280 68.868 0.004 0.000 1.068 220 T HN 0.675 nan 8.240 nan 0.000 0.481 221 E N 0.546 120.776 120.200 0.049 0.000 2.293 221 E HA 0.292 4.643 4.350 0.001 0.000 0.270 221 E C -1.630 175.086 176.600 0.193 0.000 0.879 221 E CA -0.794 55.685 56.400 0.131 0.000 0.756 221 E CB 1.809 31.596 29.700 0.144 0.000 1.208 221 E HN 0.869 nan 8.360 nan 0.000 0.428 222 H N 1.965 121.088 119.070 0.089 0.000 2.547 222 H HA 0.694 5.250 4.556 0.001 0.000 0.342 222 H C -1.668 173.694 175.328 0.057 0.000 1.048 222 H CA -0.724 55.370 56.048 0.076 0.000 1.204 222 H CB 1.520 31.318 29.762 0.060 0.000 1.493 222 H HN 0.514 nan 8.280 nan 0.000 0.511 223 A N 6.252 129.115 122.820 0.072 0.000 2.422 223 A HA 0.580 4.900 4.320 0.001 0.000 0.302 223 A C -1.282 176.185 177.584 -0.194 0.000 1.041 223 A CA -0.623 51.318 52.037 -0.160 0.000 0.708 223 A CB 1.125 20.044 19.000 -0.135 0.000 1.257 223 A HN 0.682 nan 8.150 nan 0.000 0.414 224 I N 1.804 122.201 120.570 -0.289 0.000 2.534 224 I HA 0.525 4.695 4.170 0.001 0.000 0.288 224 I C 0.424 176.389 176.117 -0.254 0.000 1.077 224 I CA -0.605 60.556 61.300 -0.232 0.000 1.051 224 I CB 2.077 39.951 38.000 -0.210 0.000 1.234 224 I HN 0.771 nan 8.210 nan 0.000 0.425 225 A N 4.769 127.379 122.820 -0.350 0.000 2.327 225 A HA 0.845 5.166 4.320 0.001 0.000 0.283 225 A C -0.000 177.470 177.584 -0.190 0.000 1.127 225 A CA -0.117 51.698 52.037 -0.369 0.000 0.810 225 A CB 0.666 19.043 19.000 -1.038 0.000 1.066 225 A HN 0.808 nan 8.150 nan 0.000 0.492 226 S N 0.391 116.073 115.700 -0.030 0.000 2.611 226 S HA 0.771 5.241 4.470 0.001 0.000 0.268 226 S C -0.023 174.592 174.600 0.025 0.000 1.156 226 S CA -0.260 57.938 58.200 -0.002 0.000 0.817 226 S CB 0.787 64.011 63.200 0.039 0.000 1.122 226 S HN 1.659 nan 8.310 nan 0.000 0.466 227 G N 0.303 109.068 108.800 -0.059 0.000 2.535 227 G HA2 0.538 4.498 3.960 0.001 0.000 0.303 227 G HA3 0.538 4.498 3.960 0.001 0.000 0.303 227 G C -0.061 174.817 174.900 -0.037 0.000 1.237 227 G CA -0.391 44.581 45.100 -0.213 0.000 0.986 227 G HN 1.134 nan 8.290 nan 0.000 0.494 228 S N -1.113 114.496 115.700 -0.151 0.000 2.558 228 S HA 0.239 4.710 4.470 0.001 0.000 0.291 228 S C 1.610 176.297 174.600 0.145 0.000 1.306 228 S CA 0.288 58.607 58.200 0.197 0.000 1.056 228 S CB 0.623 63.946 63.200 0.204 0.000 0.836 228 S HN 1.148 nan 8.310 nan 0.000 0.504 229 A N 5.152 128.084 122.820 0.186 0.000 2.206 229 A HA 0.248 4.568 4.320 0.001 0.000 0.211 229 A C 0.404 178.038 177.584 0.083 0.000 1.158 229 A CA 0.293 52.391 52.037 0.102 0.000 0.761 229 A CB -0.231 18.818 19.000 0.083 0.000 0.801 229 A HN 0.629 nan 8.150 nan 0.000 0.473 230 L N 1.443 122.730 121.223 0.106 0.000 2.289 230 L HA 0.400 4.741 4.340 0.001 0.000 0.285 230 L C -1.651 175.256 176.870 0.061 0.000 1.049 230 L CA -1.867 53.022 54.840 0.082 0.000 0.804 230 L CB -0.081 42.036 42.059 0.098 0.000 1.195 230 L HN 0.192 nan 8.230 nan 0.000 0.428 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.117 63.100 0.028 0.000 0.800 231 P CB 0.000 31.712 31.700 0.020 0.000 0.726