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 2pxs_1_B 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 0.000 174.611 174.600 0.018 0.000 1.055 4 S CA 0.000 58.223 58.200 0.039 0.000 1.107 4 S CB 0.000 63.223 63.200 0.038 0.000 0.593 5 K N 1.225 121.636 120.400 0.019 0.000 2.298 5 K HA 0.514 4.836 4.320 0.004 0.000 0.280 5 K C 0.540 177.160 176.600 0.033 0.000 1.032 5 K CA 0.569 56.812 56.287 -0.074 0.000 0.958 5 K CB -0.014 32.432 32.500 -0.090 0.000 0.978 5 K HN 0.623 nan 8.250 nan 0.000 0.472 6 H N 1.493 120.591 119.070 0.047 0.000 3.047 6 H HA -0.217 4.341 4.556 0.004 0.000 0.263 6 H C 0.755 176.105 175.328 0.037 0.000 1.168 6 H CA 0.912 56.979 56.048 0.032 0.000 1.152 6 H CB -1.384 28.393 29.762 0.025 0.000 1.278 6 H HN 0.959 nan 8.280 nan 0.000 0.339 7 G N -0.623 108.249 108.800 0.120 0.000 2.136 7 G HA2 -0.297 3.665 3.960 0.004 0.000 0.242 7 G HA3 -0.297 3.665 3.960 0.004 0.000 0.242 7 G C 0.052 175.012 174.900 0.100 0.000 0.989 7 G CA 0.285 45.440 45.100 0.091 0.000 0.682 7 G HN 0.436 nan 8.290 nan 0.000 0.522 8 L N 0.957 122.264 121.223 0.140 0.000 2.331 8 L HA 0.798 5.140 4.340 0.004 0.000 0.275 8 L C 0.901 177.900 176.870 0.214 0.000 1.022 8 L CA -0.326 54.605 54.840 0.151 0.000 0.812 8 L CB 2.063 44.211 42.059 0.148 0.000 1.257 8 L HN 0.368 nan 8.230 nan 0.000 0.435 9 T N -2.402 112.270 114.554 0.195 0.000 2.910 9 T HA 0.364 4.716 4.350 0.004 0.000 0.287 9 T C 0.600 175.476 174.700 0.294 0.000 1.050 9 T CA -0.882 61.341 62.100 0.205 0.000 1.011 9 T CB 1.881 70.818 68.868 0.115 0.000 1.195 9 T HN 0.471 nan 8.240 nan 0.000 0.540 10 K N -0.203 120.350 120.400 0.254 0.000 2.283 10 K HA 0.082 4.404 4.320 0.004 0.000 0.202 10 K C 0.701 177.471 176.600 0.283 0.000 1.048 10 K CA 0.952 57.443 56.287 0.340 0.000 0.948 10 K CB 0.140 32.782 32.500 0.237 0.000 0.742 10 K HN 0.656 nan 8.250 nan 0.000 0.458 11 E N 0.463 120.738 120.200 0.126 0.000 2.263 11 E HA 0.311 4.663 4.350 0.004 0.000 0.268 11 E C -1.271 175.300 176.600 -0.048 0.000 0.884 11 E CA -0.362 55.982 56.400 -0.093 0.000 0.766 11 E CB 1.156 30.793 29.700 -0.105 0.000 1.196 11 E HN -0.056 nan 8.360 nan 0.000 0.416 12 M N 1.692 121.254 119.600 -0.063 0.000 2.593 12 M HA 0.371 4.853 4.480 0.004 0.000 0.290 12 M C -0.127 176.168 176.300 -0.009 0.000 1.244 12 M CA -0.961 54.348 55.300 0.016 0.000 0.857 12 M CB 2.289 34.945 32.600 0.094 0.000 1.738 12 M HN 0.580 nan 8.290 nan 0.000 0.461 13 T N -0.621 113.924 114.554 -0.015 0.000 2.897 13 T HA 0.884 5.236 4.350 0.004 0.000 0.278 13 T C -0.557 174.100 174.700 -0.071 0.000 0.981 13 T CA -0.732 61.339 62.100 -0.049 0.000 0.973 13 T CB 1.317 70.146 68.868 -0.065 0.000 1.092 13 T HN 0.580 nan 8.240 nan 0.000 0.543 14 M N 0.433 119.945 119.600 -0.146 0.000 2.421 14 M HA 0.498 4.980 4.480 0.004 0.000 0.287 14 M C -0.949 175.094 176.300 -0.429 0.000 1.183 14 M CA -0.466 54.651 55.300 -0.304 0.000 0.916 14 M CB 2.882 35.332 32.600 -0.250 0.000 1.701 14 M HN 0.593 nan 8.290 nan 0.000 0.470 15 K N 1.382 121.384 120.400 -0.664 0.000 2.316 15 K HA 0.742 5.064 4.320 0.004 0.000 0.251 15 K C -1.838 174.487 176.600 -0.458 0.000 0.934 15 K CA -0.769 55.237 56.287 -0.470 0.000 0.802 15 K CB 2.338 34.564 32.500 -0.456 0.000 1.171 15 K HN 0.563 nan 8.250 nan 0.000 0.426 16 Y N 0.573 120.892 120.300 0.031 0.000 2.446 16 Y HA 0.483 5.035 4.550 0.004 0.000 0.345 16 Y C -0.182 175.824 175.900 0.176 0.000 0.984 16 Y CA -0.943 57.250 58.100 0.155 0.000 1.058 16 Y CB 2.153 40.685 38.460 0.120 0.000 1.220 16 Y HN 0.368 nan 8.280 nan 0.000 0.455 17 R N 3.735 124.470 120.500 0.390 0.000 2.533 17 R HA 0.588 4.930 4.340 0.004 0.000 0.288 17 R C -1.853 174.624 176.300 0.296 0.000 1.039 17 R CA -0.652 55.621 56.100 0.290 0.000 0.909 17 R CB 1.501 31.912 30.300 0.186 0.000 1.195 17 R HN 0.929 nan 8.270 nan 0.000 0.438 18 M N 3.738 123.513 119.600 0.292 0.000 2.243 18 M HA 0.385 4.867 4.480 0.004 0.000 0.324 18 M C -1.319 175.025 176.300 0.074 0.000 1.031 18 M CA -0.415 55.006 55.300 0.202 0.000 0.949 18 M CB 1.860 34.638 32.600 0.296 0.000 1.615 18 M HN 0.636 nan 8.290 nan 0.000 0.430 19 E N 2.348 122.508 120.200 -0.068 0.000 2.202 19 E HA 0.819 5.171 4.350 0.004 0.000 0.272 19 E C -0.532 175.782 176.600 -0.477 0.000 0.951 19 E CA -0.581 55.684 56.400 -0.224 0.000 0.813 19 E CB 2.298 31.923 29.700 -0.126 0.000 1.151 19 E HN 0.889 nan 8.360 nan 0.000 0.398 20 G N 0.226 108.498 108.800 -0.881 0.000 2.608 20 G HA2 0.486 4.448 3.960 0.004 0.000 0.291 20 G HA3 0.486 4.448 3.960 0.004 0.000 0.291 20 G C -1.773 172.676 174.900 -0.752 0.000 1.425 20 G CA -0.440 44.041 45.100 -1.032 0.000 0.787 20 G HN 0.610 nan 8.290 nan 0.000 0.484 21 C N 0.376 119.619 119.300 -0.093 0.000 2.716 21 C HA 0.690 5.153 4.460 0.004 0.000 0.366 21 C C -1.170 174.060 174.990 0.400 0.000 1.073 21 C CA -0.292 58.874 59.018 0.248 0.000 1.260 21 C CB 0.285 28.168 27.740 0.238 0.000 1.755 21 C HN 0.746 nan 8.230 nan 0.000 0.475 22 V N 5.972 126.150 119.914 0.440 0.000 2.483 22 V HA 0.461 4.583 4.120 0.004 0.000 0.297 22 V C -0.083 176.159 176.094 0.246 0.000 1.027 22 V CA -0.046 62.388 62.300 0.223 0.000 0.855 22 V CB 1.677 33.290 31.823 -0.349 0.000 0.995 22 V HN 0.979 nan 8.190 nan 0.000 0.424 23 D N 4.259 124.803 120.400 0.239 0.000 2.751 23 D HA -0.185 4.457 4.640 0.004 0.000 0.233 23 D C 1.317 177.739 176.300 0.203 0.000 1.149 23 D CA 2.239 56.364 54.000 0.209 0.000 0.682 23 D CB -1.029 39.890 40.800 0.198 0.000 1.068 23 D HN 1.421 nan 8.370 nan 0.000 0.429 24 G N -0.733 108.192 108.800 0.209 0.000 2.195 24 G HA2 -0.356 3.606 3.960 0.004 0.000 0.246 24 G HA3 -0.356 3.606 3.960 0.004 0.000 0.246 24 G C 0.095 175.128 174.900 0.223 0.000 0.984 24 G CA 0.319 45.526 45.100 0.179 0.000 0.633 24 G HN 0.753 nan 8.290 nan 0.000 0.525 25 H N 1.848 121.049 119.070 0.217 0.000 2.705 25 H HA 0.608 5.166 4.556 0.003 0.000 0.291 25 H C 0.612 176.165 175.328 0.374 0.000 1.085 25 H CA -0.382 55.823 56.048 0.263 0.000 1.357 25 H CB 0.393 30.322 29.762 0.279 0.000 1.419 25 H HN 0.252 nan 8.280 nan 0.000 0.462 26 K N 5.452 125.794 120.400 -0.098 0.000 2.185 26 K HA 0.287 4.610 4.320 0.004 0.000 0.271 26 K C -0.890 175.752 176.600 0.071 0.000 1.013 26 K CA -0.353 55.922 56.287 -0.020 0.000 0.943 26 K CB 0.996 33.454 32.500 -0.070 0.000 0.998 26 K HN 0.507 nan 8.250 nan 0.000 0.468 27 F N -2.308 117.684 119.950 0.070 0.000 2.711 27 F HA 0.653 5.182 4.527 0.003 0.000 0.313 27 F C -1.344 174.525 175.800 0.114 0.000 1.141 27 F CA -1.365 56.709 58.000 0.122 0.000 0.941 27 F CB 1.072 40.227 39.000 0.259 0.000 1.349 27 F HN 0.089 nan 8.300 nan 0.000 0.464 28 V N 2.452 122.532 119.914 0.276 0.000 2.733 28 V HA 0.551 4.674 4.120 0.004 0.000 0.306 28 V C -0.690 175.569 176.094 0.276 0.000 1.084 28 V CA -0.640 61.767 62.300 0.178 0.000 0.905 28 V CB 1.934 33.812 31.823 0.092 0.000 1.010 28 V HN 0.753 nan 8.190 nan 0.000 0.424 29 I N 3.637 124.379 120.570 0.288 0.000 2.608 29 I HA 0.707 4.879 4.170 0.004 0.000 0.295 29 I C 0.094 176.306 176.117 0.157 0.000 1.049 29 I CA -0.352 61.081 61.300 0.221 0.000 1.063 29 I CB 2.708 40.899 38.000 0.318 0.000 1.248 29 I HN 0.794 nan 8.210 nan 0.000 0.424 30 T N 1.210 115.796 114.554 0.052 0.000 2.930 30 T HA 0.946 5.298 4.350 0.004 0.000 0.290 30 T C -0.344 174.318 174.700 -0.064 0.000 1.052 30 T CA -0.876 61.258 62.100 0.057 0.000 1.017 30 T CB 2.327 71.231 68.868 0.060 0.000 1.137 30 T HN 0.914 nan 8.240 nan 0.000 0.511 31 G N 0.256 109.061 108.800 0.007 0.000 2.559 31 G HA2 0.615 4.578 3.960 0.004 0.000 0.291 31 G HA3 0.615 4.578 3.960 0.004 0.000 0.291 31 G C -2.043 172.932 174.900 0.126 0.000 1.424 31 G CA -0.963 44.091 45.100 -0.076 0.000 0.786 31 G HN 1.050 nan 8.290 nan 0.000 0.485 32 E N -1.184 119.050 120.200 0.058 0.000 2.356 32 E HA 0.787 5.140 4.350 0.004 0.000 0.275 32 E C -0.079 176.566 176.600 0.075 0.000 0.904 32 E CA -0.579 55.867 56.400 0.076 0.000 0.757 32 E CB 1.737 31.435 29.700 -0.003 0.000 1.232 32 E HN 1.167 nan 8.360 nan 0.000 0.442 33 G N 0.765 109.622 108.800 0.095 0.000 2.866 33 G HA2 0.763 4.725 3.960 0.004 0.000 0.289 33 G HA3 0.763 4.725 3.960 0.004 0.000 0.289 33 G C -1.274 173.601 174.900 -0.041 0.000 1.396 33 G CA -1.008 44.107 45.100 0.025 0.000 0.848 33 G HN 0.516 nan 8.290 nan 0.000 0.515 34 I N -0.345 120.170 120.570 -0.093 0.000 2.656 34 I HA 0.699 4.872 4.170 0.004 0.000 0.292 34 I C 0.273 176.242 176.117 -0.247 0.000 1.144 34 I CA -0.535 60.683 61.300 -0.137 0.000 1.038 34 I CB 2.610 40.556 38.000 -0.090 0.000 1.244 34 I HN 0.891 nan 8.210 nan 0.000 0.420 35 G N 3.364 111.965 108.800 -0.331 0.000 2.645 35 G HA2 0.629 4.591 3.960 0.004 0.000 0.292 35 G HA3 0.629 4.591 3.960 0.004 0.000 0.292 35 G C -2.193 172.527 174.900 -0.299 0.000 1.415 35 G CA -0.410 44.461 45.100 -0.381 0.000 0.785 35 G HN 0.343 nan 8.290 nan 0.000 0.483 36 Y N 0.601 121.097 120.300 0.327 0.000 2.805 36 Y HA 0.363 4.914 4.550 0.003 0.000 0.339 36 Y C -1.720 174.415 175.900 0.392 0.000 1.012 36 Y CA -1.935 56.364 58.100 0.332 0.000 1.262 36 Y CB 2.230 40.806 38.460 0.195 0.000 1.100 36 Y HN 0.299 nan 8.280 nan 0.000 0.559 37 P HA -0.214 nan 4.420 nan 0.000 0.216 37 P C 1.033 178.209 177.300 -0.207 0.000 1.154 37 P CA 1.810 64.786 63.100 -0.208 0.000 0.865 37 P CB 0.086 31.411 31.700 -0.624 0.000 0.789 38 F N -0.845 119.214 119.950 0.182 0.000 2.710 38 F HA 0.070 4.599 4.527 0.004 0.000 0.298 38 F C 1.904 177.809 175.800 0.175 0.000 1.137 38 F CA 0.910 59.005 58.000 0.159 0.000 1.444 38 F CB -0.505 38.571 39.000 0.127 0.000 1.111 38 F HN -0.153 nan 8.300 nan 0.000 0.580 39 K N -0.149 120.451 120.400 0.334 0.000 2.374 39 K HA 0.237 4.559 4.320 0.004 0.000 0.196 39 K C 1.191 177.943 176.600 0.253 0.000 1.023 39 K CA 0.474 56.911 56.287 0.250 0.000 1.103 39 K CB 0.288 32.890 32.500 0.170 0.000 0.848 39 K HN 0.192 nan 8.250 nan 0.000 0.528 40 G N 2.766 111.734 108.800 0.279 0.000 2.338 40 G HA2 -0.295 3.667 3.960 0.004 0.000 0.296 40 G HA3 -0.295 3.667 3.960 0.004 0.000 0.296 40 G C -0.554 174.540 174.900 0.323 0.000 1.040 40 G CA 0.520 45.797 45.100 0.295 0.000 1.004 40 G HN 0.233 nan 8.290 nan 0.000 0.509 41 K N -0.192 120.389 120.400 0.302 0.000 2.427 41 K HA 0.628 4.950 4.320 0.004 0.000 0.252 41 K C -0.005 176.636 176.600 0.069 0.000 0.931 41 K CA -0.768 55.611 56.287 0.155 0.000 0.793 41 K CB 1.868 34.405 32.500 0.061 0.000 1.211 41 K HN 0.582 nan 8.250 nan 0.000 0.426 42 Q N 0.554 120.312 119.800 -0.069 0.000 2.435 42 Q HA 0.788 5.130 4.340 0.004 0.000 0.282 42 Q C -1.909 173.990 176.000 -0.169 0.000 1.020 42 Q CA -1.292 54.341 55.803 -0.284 0.000 0.820 42 Q CB 2.178 30.509 28.738 -0.678 0.000 1.436 42 Q HN 0.548 nan 8.270 nan 0.000 0.395 43 A N 2.397 125.109 122.820 -0.180 0.000 2.422 43 A HA 0.849 5.171 4.320 0.004 0.000 0.302 43 A C -1.261 176.177 177.584 -0.243 0.000 1.041 43 A CA -0.708 51.206 52.037 -0.205 0.000 0.708 43 A CB 1.310 20.298 19.000 -0.021 0.000 1.257 43 A HN 0.687 nan 8.150 nan 0.000 0.414 44 I N 2.103 122.423 120.570 -0.417 0.000 2.619 44 I HA 0.341 4.513 4.170 0.004 0.000 0.292 44 I C -1.112 174.749 176.117 -0.428 0.000 1.100 44 I CA -0.829 60.233 61.300 -0.396 0.000 1.043 44 I CB 2.556 40.214 38.000 -0.572 0.000 1.239 44 I HN 0.592 nan 8.210 nan 0.000 0.420 45 N N 6.792 125.311 118.700 -0.303 0.000 2.342 45 N HA 0.692 5.434 4.740 0.004 0.000 0.293 45 N C -1.217 174.014 175.510 -0.464 0.000 1.026 45 N CA -0.490 52.389 53.050 -0.286 0.000 0.857 45 N CB 2.650 41.082 38.487 -0.091 0.000 1.256 45 N HN 0.376 nan 8.380 nan 0.000 0.484 46 L N 0.425 121.244 121.223 -0.674 0.000 2.341 46 L HA 0.674 5.016 4.340 0.004 0.000 0.267 46 L C -0.403 176.096 176.870 -0.619 0.000 1.009 46 L CA -0.887 53.439 54.840 -0.857 0.000 0.819 46 L CB 2.243 43.347 42.059 -1.592 0.000 1.323 46 L HN 0.477 nan 8.230 nan 0.000 0.425 47 C N 2.023 121.070 119.300 -0.422 0.000 2.608 47 C HA 0.645 5.107 4.460 0.004 0.000 0.325 47 C C -0.437 174.490 174.990 -0.105 0.000 1.147 47 C CA -0.494 58.398 59.018 -0.211 0.000 1.359 47 C CB 1.341 29.010 27.740 -0.118 0.000 1.912 47 C HN 0.548 nan 8.230 nan 0.000 0.466 48 V N 7.058 126.969 119.914 -0.005 0.000 2.455 48 V HA 0.234 4.356 4.120 0.004 0.000 0.273 48 V C 1.025 177.167 176.094 0.079 0.000 1.045 48 V CA 0.543 62.896 62.300 0.090 0.000 0.976 48 V CB 1.136 33.042 31.823 0.139 0.000 0.993 48 V HN 0.933 nan 8.190 nan 0.000 0.475 49 V N 1.164 121.136 119.914 0.096 0.000 3.645 49 V HA 0.462 4.585 4.120 0.004 0.000 0.275 49 V C 0.480 176.626 176.094 0.087 0.000 1.356 49 V CA 0.378 62.724 62.300 0.076 0.000 1.051 49 V CB -0.092 31.767 31.823 0.060 0.000 0.828 49 V HN 0.816 nan 8.190 nan 0.000 0.441 50 E N -0.068 120.206 120.200 0.123 0.000 2.356 50 E HA 0.584 4.936 4.350 0.004 0.000 0.275 50 E C 0.537 177.243 176.600 0.178 0.000 0.904 50 E CA -0.487 55.983 56.400 0.116 0.000 0.757 50 E CB 1.842 31.594 29.700 0.086 0.000 1.232 50 E HN 0.337 nan 8.360 nan 0.000 0.442 51 G N 1.582 110.474 108.800 0.153 0.000 2.168 51 G HA2 -0.271 3.691 3.960 0.004 0.000 0.263 51 G HA3 -0.271 3.691 3.960 0.004 0.000 0.263 51 G C 0.504 175.627 174.900 0.372 0.000 0.977 51 G CA 0.076 45.318 45.100 0.236 0.000 0.659 51 G HN 0.717 nan 8.290 nan 0.000 0.533 52 G N 0.407 109.324 108.800 0.194 0.000 2.539 52 G HA2 0.614 4.576 3.960 0.004 0.000 0.258 52 G HA3 0.614 4.576 3.960 0.004 0.000 0.258 52 G C -0.993 173.941 174.900 0.056 0.000 1.202 52 G CA -0.186 44.971 45.100 0.094 0.000 0.851 52 G HN 0.374 nan 8.290 nan 0.000 0.556 53 P HA 0.187 nan 4.420 nan 0.000 0.275 53 P C 0.032 177.200 177.300 -0.221 0.000 1.227 53 P CA -0.381 62.661 63.100 -0.096 0.000 0.781 53 P CB 1.076 32.711 31.700 -0.109 0.000 0.906 54 L N 4.746 125.750 121.223 -0.365 0.000 2.540 54 L HA 0.032 4.374 4.340 0.004 0.000 0.276 54 L C -0.983 175.444 176.870 -0.737 0.000 1.212 54 L CA -1.158 53.235 54.840 -0.744 0.000 0.893 54 L CB -0.021 41.321 42.059 -1.195 0.000 1.138 54 L HN 0.329 nan 8.230 nan 0.000 0.491 55 P HA 0.012 nan 4.420 nan 0.000 0.253 55 P C -0.593 176.517 177.300 -0.317 0.000 1.260 55 P CA 0.427 63.269 63.100 -0.430 0.000 0.800 55 P CB -0.149 31.358 31.700 -0.322 0.000 1.162 56 F N -2.126 117.610 119.950 -0.356 0.000 2.629 56 F HA 0.813 5.342 4.527 0.003 0.000 0.316 56 F C -0.403 175.151 175.800 -0.410 0.000 1.081 56 F CA -2.639 55.126 58.000 -0.391 0.000 0.954 56 F CB 0.326 39.042 39.000 -0.473 0.000 1.337 56 F HN -0.219 nan 8.300 nan 0.000 0.474 57 A N 1.172 123.900 122.820 -0.152 0.000 2.546 57 A HA 0.172 4.494 4.320 0.004 0.000 0.243 57 A C 1.029 178.475 177.584 -0.230 0.000 1.063 57 A CA -0.028 51.868 52.037 -0.235 0.000 0.757 57 A CB -0.313 18.566 19.000 -0.200 0.000 0.991 57 A HN 0.976 nan 8.150 nan 0.000 0.503 58 E N 1.354 121.258 120.200 -0.494 0.000 2.153 58 E HA -0.185 4.167 4.350 0.004 0.000 0.194 58 E C 0.699 177.120 176.600 -0.298 0.000 0.988 58 E CA 1.301 57.255 56.400 -0.744 0.000 0.811 58 E CB 0.009 28.823 29.700 -1.478 0.000 0.746 58 E HN 0.755 nan 8.360 nan 0.000 0.466 59 D N 0.809 121.105 120.400 -0.173 0.000 2.182 59 D HA -0.176 4.466 4.640 0.004 0.000 0.201 59 D C 2.068 178.607 176.300 0.398 0.000 0.986 59 D CA 1.012 55.057 54.000 0.075 0.000 0.847 59 D CB -0.214 40.513 40.800 -0.121 0.000 0.942 59 D HN 0.401 nan 8.370 nan 0.000 0.467 60 I N -1.966 118.751 120.570 0.246 0.000 2.614 60 I HA -0.144 4.028 4.170 0.004 0.000 0.258 60 I C 1.798 178.072 176.117 0.262 0.000 1.189 60 I CA 0.997 62.554 61.300 0.429 0.000 1.462 60 I CB -0.313 37.787 38.000 0.167 0.000 1.092 60 I HN -0.105 nan 8.210 nan 0.000 0.442 61 L N 0.213 121.486 121.223 0.082 0.000 2.529 61 L HA 0.125 4.467 4.340 0.004 0.000 0.223 61 L C 2.461 179.516 176.870 0.308 0.000 1.113 61 L CA 0.056 54.867 54.840 -0.049 0.000 0.861 61 L CB -0.335 41.756 42.059 0.055 0.000 1.012 61 L HN 0.137 nan 8.230 nan 0.000 0.461 62 S N 1.136 117.115 115.700 0.464 0.000 2.365 62 S HA -0.230 4.242 4.470 0.004 0.000 0.225 62 S C 2.081 176.897 174.600 0.360 0.000 1.039 62 S CA 1.677 60.168 58.200 0.484 0.000 1.033 62 S CB -0.218 63.282 63.200 0.500 0.000 0.887 62 S HN 0.531 nan 8.310 nan 0.000 0.447 63 A N 0.450 123.440 122.820 0.283 0.000 2.235 63 A HA 0.492 4.814 4.320 0.004 0.000 0.208 63 A C 1.994 179.719 177.584 0.236 0.000 1.172 63 A CA 0.959 53.108 52.037 0.187 0.000 0.786 63 A CB -0.493 18.598 19.000 0.151 0.000 0.804 63 A HN 0.467 nan 8.150 nan 0.000 0.479 64 A N -0.912 122.112 122.820 0.341 0.000 2.072 64 A HA 0.417 4.739 4.320 0.004 0.000 0.216 64 A C 0.739 178.501 177.584 0.297 0.000 1.156 64 A CA 0.188 52.498 52.037 0.454 0.000 0.701 64 A CB -0.225 18.952 19.000 0.295 0.000 0.816 64 A HN 0.399 nan 8.150 nan 0.000 0.458 70 R N 1.052 121.594 120.500 0.069 0.000 2.316 70 R HA 0.074 4.417 4.340 0.004 0.000 0.202 70 R C 1.241 177.335 176.300 -0.343 0.000 1.029 70 R CA 0.395 56.178 56.100 -0.527 0.000 1.018 70 R CB -0.068 29.065 30.300 -1.944 0.000 0.888 70 R HN 0.358 nan 8.270 nan 0.000 0.471 71 V N 0.328 120.193 119.914 -0.083 0.000 2.490 71 V HA -0.188 3.934 4.120 0.004 0.000 0.250 71 V C 1.048 176.928 176.094 -0.357 0.000 1.061 71 V CA 1.305 63.491 62.300 -0.190 0.000 1.064 71 V CB -0.500 31.178 31.823 -0.242 0.000 0.670 71 V HN 0.095 nan 8.190 nan 0.000 0.461 72 F N 1.067 121.037 119.950 0.033 0.000 2.659 72 F HA 0.306 4.835 4.527 0.003 0.000 0.360 72 F C 0.562 176.379 175.800 0.029 0.000 1.218 72 F CA 0.233 58.257 58.000 0.040 0.000 1.317 72 F CB -0.451 38.600 39.000 0.086 0.000 1.697 72 F HN -0.039 nan 8.300 nan 0.000 0.637 73 T N -0.101 114.519 114.554 0.110 0.000 2.921 73 T HA 0.148 4.500 4.350 0.004 0.000 0.297 73 T C -0.660 174.109 174.700 0.116 0.000 1.013 73 T CA -0.885 61.262 62.100 0.078 0.000 0.990 73 T CB 1.885 70.778 68.868 0.043 0.000 1.023 73 T HN 0.338 nan 8.240 nan 0.000 0.447 74 E N 2.537 122.775 120.200 0.063 0.000 2.217 74 E HA 0.204 4.556 4.350 0.004 0.000 0.279 74 E C -1.315 175.282 176.600 -0.005 0.000 1.068 74 E CA -0.303 56.153 56.400 0.093 0.000 0.882 74 E CB 0.399 30.161 29.700 0.103 0.000 1.039 74 E HN 0.549 nan 8.360 nan 0.000 0.418 75 Y N 5.480 125.809 120.300 0.049 0.000 2.335 75 Y HA 0.310 4.862 4.550 0.003 0.000 0.338 75 Y C -1.725 174.189 175.900 0.023 0.000 0.977 75 Y CA -2.108 56.001 58.100 0.013 0.000 1.114 75 Y CB 1.356 39.815 38.460 -0.002 0.000 1.182 75 Y HN 0.567 nan 8.280 nan 0.000 0.463 76 P HA 0.028 nan 4.420 nan 0.000 0.272 76 P C -0.090 177.266 177.300 0.094 0.000 1.230 76 P CA -0.259 62.891 63.100 0.083 0.000 0.788 76 P CB 1.115 32.829 31.700 0.023 0.000 0.949 77 Q N 1.220 121.058 119.800 0.063 0.000 2.226 77 Q HA -0.148 4.194 4.340 0.004 0.000 0.204 77 Q C 1.037 177.047 176.000 0.016 0.000 0.975 77 Q CA 1.667 57.496 55.803 0.044 0.000 0.866 77 Q CB -0.559 28.196 28.738 0.029 0.000 0.915 77 Q HN 0.656 nan 8.270 nan 0.000 0.440 78 D N -0.540 119.862 120.400 0.004 0.000 2.319 78 D HA 0.030 4.672 4.640 0.004 0.000 0.230 78 D C 0.143 176.415 176.300 -0.047 0.000 1.094 78 D CA -0.007 53.979 54.000 -0.023 0.000 0.856 78 D CB -0.208 40.574 40.800 -0.030 0.000 0.915 78 D HN 0.149 nan 8.370 nan 0.000 0.517 79 I N 0.553 121.106 120.570 -0.028 0.000 2.466 79 I HA 0.164 4.336 4.170 0.004 0.000 0.289 79 I C -0.163 175.892 176.117 -0.104 0.000 1.026 79 I CA -1.423 59.830 61.300 -0.077 0.000 1.078 79 I CB 2.691 40.635 38.000 -0.093 0.000 1.249 79 I HN -0.316 nan 8.210 nan 0.000 0.429 80 V N 4.714 124.537 119.914 -0.152 0.000 2.557 80 V HA -0.088 4.034 4.120 0.004 0.000 0.301 80 V C 0.451 176.297 176.094 -0.414 0.000 1.026 80 V CA 0.425 62.607 62.300 -0.197 0.000 1.137 80 V CB 0.372 32.117 31.823 -0.130 0.000 0.917 80 V HN 0.672 nan 8.190 nan 0.000 0.484 81 D N 4.083 124.170 120.400 -0.522 0.000 2.517 81 D HA 0.033 4.675 4.640 0.004 0.000 0.220 81 D C 0.756 176.741 176.300 -0.525 0.000 1.158 81 D CA -0.290 53.191 54.000 -0.865 0.000 0.992 81 D CB 0.165 40.568 40.800 -0.662 0.000 1.058 81 D HN 0.613 nan 8.370 nan 0.000 0.516 82 Y N 3.039 122.935 120.300 -0.674 0.000 2.241 82 Y HA -0.273 4.280 4.550 0.004 0.000 0.286 82 Y C 0.979 176.473 175.900 -0.676 0.000 1.166 82 Y CA 1.772 59.471 58.100 -0.670 0.000 1.203 82 Y CB -0.089 37.863 38.460 -0.848 0.000 0.977 82 Y HN 0.314 nan 8.280 nan 0.000 0.529 83 F N -0.168 119.614 119.950 -0.280 0.000 2.147 83 F HA -0.038 4.491 4.527 0.003 0.000 0.291 83 F C 2.270 177.886 175.800 -0.307 0.000 1.093 83 F CA 1.235 59.039 58.000 -0.326 0.000 1.263 83 F CB -0.492 38.301 39.000 -0.344 0.000 1.036 83 F HN -0.260 nan 8.300 nan 0.000 0.481 84 K N 0.289 120.592 120.400 -0.163 0.000 2.097 84 K HA -0.145 4.177 4.320 0.004 0.000 0.206 84 K C 1.602 177.878 176.600 -0.541 0.000 1.049 84 K CA 1.406 57.536 56.287 -0.262 0.000 0.933 84 K CB -0.411 31.952 32.500 -0.229 0.000 0.717 84 K HN 0.145 nan 8.250 nan 0.000 0.442 85 N N 0.896 119.218 118.700 -0.630 0.000 2.272 85 N HA -0.139 4.603 4.740 0.004 0.000 0.185 85 N C 1.718 176.893 175.510 -0.560 0.000 1.014 85 N CA 1.656 54.209 53.050 -0.829 0.000 0.870 85 N CB -0.284 37.921 38.487 -0.471 0.000 0.975 85 N HN 0.248 nan 8.380 nan 0.000 0.433 86 S N -1.202 114.252 115.700 -0.410 0.000 2.522 86 S HA 0.073 4.545 4.470 0.004 0.000 0.227 86 S C 1.036 175.579 174.600 -0.096 0.000 0.986 86 S CA -0.308 57.746 58.200 -0.242 0.000 0.929 86 S CB -0.373 62.699 63.200 -0.213 0.000 0.769 86 S HN 0.148 nan 8.310 nan 0.000 0.529 87 C N 3.852 123.090 119.300 -0.104 0.000 2.604 87 C HA 0.408 4.870 4.460 0.004 0.000 0.396 87 C C -0.540 174.505 174.990 0.091 0.000 1.282 87 C CA -1.270 57.756 59.018 0.014 0.000 2.292 87 C CB 1.041 28.792 27.740 0.018 0.000 2.633 87 C HN 0.407 nan 8.230 nan 0.000 0.620 88 P HA 0.035 nan 4.420 nan 0.000 0.245 88 P C 0.983 178.319 177.300 0.059 0.000 1.206 88 P CA 0.950 64.093 63.100 0.072 0.000 0.781 88 P CB 0.037 31.779 31.700 0.069 0.000 0.994 89 A N 0.435 123.283 122.820 0.047 0.000 1.908 89 A HA 0.242 4.564 4.320 0.004 0.000 0.218 89 A C 1.462 179.081 177.584 0.059 0.000 1.181 89 A CA 1.816 53.877 52.037 0.040 0.000 0.627 89 A CB -1.498 17.518 19.000 0.026 0.000 0.818 89 A HN 0.415 nan 8.150 nan 0.000 0.445 90 G N -2.025 106.824 108.800 0.082 0.000 2.508 90 G HA2 0.056 4.018 3.960 0.004 0.000 0.220 90 G HA3 0.056 4.018 3.960 0.004 0.000 0.220 90 G C -0.228 174.816 174.900 0.241 0.000 1.287 90 G CA 0.257 45.457 45.100 0.166 0.000 0.916 90 G HN 2.021 nan 8.290 nan 0.000 0.574 91 Y N -1.373 119.010 120.300 0.138 0.000 2.597 91 Y HA 0.809 5.361 4.550 0.003 0.000 0.340 91 Y C 0.099 176.140 175.900 0.234 0.000 1.097 91 Y CA -0.135 58.091 58.100 0.210 0.000 1.037 91 Y CB 1.352 40.025 38.460 0.355 0.000 1.305 91 Y HN 1.462 nan 8.280 nan 0.000 0.463 92 T N -0.223 114.409 114.554 0.131 0.000 2.942 92 T HA 0.754 5.107 4.350 0.004 0.000 0.289 92 T C -1.201 173.671 174.700 0.287 0.000 1.044 92 T CA -0.592 61.483 62.100 -0.042 0.000 1.023 92 T CB 1.960 70.797 68.868 -0.051 0.000 1.123 92 T HN 1.254 nan 8.240 nan 0.000 0.512 93 W N 0.420 121.740 121.300 0.034 0.000 3.372 93 W HA 0.620 5.281 4.660 0.003 0.000 0.315 93 W C -2.173 174.329 176.519 -0.029 0.000 1.223 93 W CA -0.884 56.508 57.345 0.079 0.000 1.202 93 W CB 1.002 30.597 29.460 0.226 0.000 1.367 93 W HN 0.483 nan 8.180 nan 0.000 0.531 94 D N 2.337 122.862 120.400 0.209 0.000 2.481 94 D HA 0.551 5.193 4.640 0.004 0.000 0.244 94 D C -0.843 175.559 176.300 0.171 0.000 1.057 94 D CA -0.547 53.505 54.000 0.087 0.000 0.848 94 D CB 2.728 43.537 40.800 0.016 0.000 1.388 94 D HN 0.415 nan 8.370 nan 0.000 0.475 95 R N 0.489 121.079 120.500 0.149 0.000 2.604 95 R HA 0.521 4.863 4.340 0.004 0.000 0.281 95 R C -1.124 175.129 176.300 -0.079 0.000 1.020 95 R CA -0.581 55.493 56.100 -0.044 0.000 0.899 95 R CB 1.338 31.529 30.300 -0.182 0.000 1.205 95 R HN 0.520 nan 8.270 nan 0.000 0.450 96 S N 2.841 118.445 115.700 -0.160 0.000 2.549 96 S HA 0.648 5.120 4.470 0.004 0.000 0.297 96 S C -0.840 173.659 174.600 -0.168 0.000 1.115 96 S CA -0.623 57.559 58.200 -0.031 0.000 1.059 96 S CB 1.030 64.225 63.200 -0.008 0.000 1.046 96 S HN 0.347 nan 8.310 nan 0.000 0.506 97 F N 1.445 121.328 119.950 -0.112 0.000 2.460 97 F HA 0.492 5.021 4.527 0.003 0.000 0.341 97 F C -0.389 175.394 175.800 -0.029 0.000 1.130 97 F CA -1.056 56.892 58.000 -0.086 0.000 0.962 97 F CB 1.453 40.426 39.000 -0.045 0.000 1.171 97 F HN 0.415 nan 8.300 nan 0.000 0.436 98 L N 4.781 126.056 121.223 0.088 0.000 2.301 98 L HA 0.445 4.787 4.340 0.004 0.000 0.278 98 L C -0.682 176.193 176.870 0.008 0.000 1.022 98 L CA -0.551 54.332 54.840 0.072 0.000 0.854 98 L CB 0.580 42.661 42.059 0.037 0.000 1.226 98 L HN 0.414 nan 8.230 nan 0.000 0.429 99 F N 1.300 121.306 119.950 0.093 0.000 2.418 99 F HA 0.042 4.571 4.527 0.003 0.000 0.341 99 F C 1.767 177.588 175.800 0.035 0.000 1.120 99 F CA -0.269 57.785 58.000 0.090 0.000 1.232 99 F CB 0.814 39.855 39.000 0.068 0.000 1.175 99 F HN 0.542 nan 8.300 nan 0.000 0.569 100 E N -0.177 120.149 120.200 0.209 0.000 2.209 100 E HA -0.236 4.116 4.350 0.004 0.000 0.196 100 E C 0.719 177.386 176.600 0.110 0.000 0.993 100 E CA 1.511 57.982 56.400 0.119 0.000 0.819 100 E CB -0.450 29.307 29.700 0.095 0.000 0.745 100 E HN 0.676 nan 8.360 nan 0.000 0.477 101 D N -0.354 120.128 120.400 0.136 0.000 2.325 101 D HA 0.104 4.746 4.640 0.004 0.000 0.225 101 D C 1.297 177.617 176.300 0.033 0.000 1.096 101 D CA 0.440 54.484 54.000 0.073 0.000 0.844 101 D CB 0.475 41.314 40.800 0.064 0.000 0.925 101 D HN 0.329 nan 8.370 nan 0.000 0.513 102 G N -0.578 108.249 108.800 0.044 0.000 2.213 102 G HA2 -0.188 3.774 3.960 0.004 0.000 0.236 102 G HA3 -0.188 3.774 3.960 0.004 0.000 0.236 102 G C 0.587 175.450 174.900 -0.062 0.000 0.991 102 G CA 0.057 45.157 45.100 0.000 0.000 0.629 102 G HN 0.841 nan 8.290 nan 0.000 0.517 103 A N -0.202 122.522 122.820 -0.160 0.000 2.498 103 A HA 0.604 4.926 4.320 0.004 0.000 0.239 103 A C 0.270 177.755 177.584 -0.164 0.000 1.068 103 A CA 0.953 52.713 52.037 -0.460 0.000 0.766 103 A CB 0.848 19.077 19.000 -1.284 0.000 1.003 103 A HN 1.271 nan 8.150 nan 0.000 0.497 104 V N 1.965 121.762 119.914 -0.194 0.000 2.623 104 V HA 0.389 4.511 4.120 0.004 0.000 0.304 104 V C -0.342 175.766 176.094 0.023 0.000 1.054 104 V CA -0.564 61.745 62.300 0.015 0.000 0.882 104 V CB 1.405 33.230 31.823 0.003 0.000 1.002 104 V HN 1.112 nan 8.190 nan 0.000 0.424 105 C N 5.290 124.665 119.300 0.125 0.000 2.562 105 C HA 0.752 5.214 4.460 0.004 0.000 0.332 105 C C -0.156 174.854 174.990 0.034 0.000 1.201 105 C CA -0.843 58.131 59.018 -0.073 0.000 1.803 105 C CB 1.362 28.790 27.740 -0.519 0.000 2.328 105 C HN 0.741 nan 8.230 nan 0.000 0.500 106 I N 1.167 121.672 120.570 -0.108 0.000 2.545 106 I HA 0.487 4.660 4.170 0.004 0.000 0.292 106 I C -0.509 175.514 176.117 -0.158 0.000 1.040 106 I CA -0.062 61.245 61.300 0.011 0.000 1.068 106 I CB 1.550 39.590 38.000 0.067 0.000 1.251 106 I HN 0.672 nan 8.210 nan 0.000 0.424 107 C N 6.106 125.430 119.300 0.039 0.000 2.507 107 C HA 0.599 5.061 4.460 0.004 0.000 0.319 107 C C -1.051 173.833 174.990 -0.177 0.000 1.208 107 C CA -0.413 58.570 59.018 -0.060 0.000 1.619 107 C CB 1.188 29.064 27.740 0.227 0.000 2.230 107 C HN 0.734 nan 8.230 nan 0.000 0.492 108 N N 2.946 121.439 118.700 -0.344 0.000 2.399 108 N HA 0.724 5.466 4.740 0.004 0.000 0.284 108 N C -0.836 174.243 175.510 -0.717 0.000 1.025 108 N CA -0.081 52.689 53.050 -0.467 0.000 0.885 108 N CB 2.020 40.376 38.487 -0.219 0.000 1.339 108 N HN 0.957 nan 8.380 nan 0.000 0.487 109 A N 0.943 123.054 122.820 -1.181 0.000 2.469 109 A HA 0.600 4.922 4.320 0.004 0.000 0.299 109 A C -1.368 175.751 177.584 -0.774 0.000 1.098 109 A CA -0.650 50.776 52.037 -1.018 0.000 0.737 109 A CB 1.819 20.105 19.000 -1.189 0.000 1.312 109 A HN 0.520 nan 8.150 nan 0.000 0.414 110 D N 0.996 121.061 120.400 -0.559 0.000 2.629 110 D HA 0.561 5.204 4.640 0.004 0.000 0.250 110 D C -1.670 174.424 176.300 -0.343 0.000 1.126 110 D CA -0.122 53.652 54.000 -0.378 0.000 0.852 110 D CB 1.322 41.990 40.800 -0.220 0.000 1.335 110 D HN 0.229 nan 8.370 nan 0.000 0.518 111 I N 2.298 122.697 120.570 -0.284 0.000 2.406 111 I HA 0.318 4.490 4.170 0.004 0.000 0.290 111 I C 0.327 176.440 176.117 -0.007 0.000 0.999 111 I CA -0.228 61.003 61.300 -0.114 0.000 1.124 111 I CB 2.116 40.073 38.000 -0.073 0.000 1.289 111 I HN 0.187 nan 8.210 nan 0.000 0.441 112 T N 5.145 119.735 114.554 0.060 0.000 2.903 112 T HA 0.686 5.038 4.350 0.004 0.000 0.299 112 T C -1.298 173.476 174.700 0.123 0.000 1.093 112 T CA -0.472 61.676 62.100 0.081 0.000 1.002 112 T CB 1.351 70.251 68.868 0.053 0.000 1.127 112 T HN 0.158 nan 8.240 nan 0.000 0.488 113 V N 3.418 123.394 119.914 0.105 0.000 2.370 113 V HA 0.512 4.634 4.120 0.004 0.000 0.279 113 V C 0.542 176.708 176.094 0.121 0.000 1.029 113 V CA -0.720 61.647 62.300 0.111 0.000 0.870 113 V CB 1.437 33.307 31.823 0.078 0.000 0.984 113 V HN 0.916 nan 8.190 nan 0.000 0.451 114 S N 4.189 119.994 115.700 0.176 0.000 2.473 114 S HA 0.200 4.672 4.470 0.004 0.000 0.312 114 S C 0.997 175.663 174.600 0.110 0.000 1.087 114 S CA -0.567 57.724 58.200 0.153 0.000 1.077 114 S CB 0.702 64.058 63.200 0.260 0.000 1.065 114 S HN 0.496 nan 8.310 nan 0.000 0.510 115 V N 4.645 124.605 119.914 0.077 0.000 2.490 115 V HA -0.101 4.021 4.120 0.004 0.000 0.250 115 V C 2.619 178.746 176.094 0.056 0.000 1.061 115 V CA 2.125 64.462 62.300 0.062 0.000 1.064 115 V CB -0.773 31.081 31.823 0.051 0.000 0.670 115 V HN 0.883 nan 8.190 nan 0.000 0.461 116 E N 1.436 121.668 120.200 0.054 0.000 2.085 116 E HA -0.255 4.097 4.350 0.004 0.000 0.194 116 E C 1.851 178.484 176.600 0.056 0.000 0.994 116 E CA 2.008 58.437 56.400 0.047 0.000 0.801 116 E CB -0.215 29.509 29.700 0.039 0.000 0.743 116 E HN 0.728 nan 8.360 nan 0.000 0.453 117 E N -0.108 120.140 120.200 0.079 0.000 2.481 117 E HA 0.115 4.467 4.350 0.004 0.000 0.198 117 E C -0.160 176.475 176.600 0.059 0.000 1.027 117 E CA 0.194 56.641 56.400 0.079 0.000 0.900 117 E CB -0.053 29.723 29.700 0.127 0.000 0.993 117 E HN 0.317 nan 8.360 nan 0.000 0.482 118 N N 0.720 119.455 118.700 0.059 0.000 2.725 118 N HA -0.218 4.524 4.740 0.004 0.000 0.251 118 N C -1.547 173.982 175.510 0.032 0.000 1.031 118 N CA 0.229 53.308 53.050 0.048 0.000 0.720 118 N CB -1.005 37.506 38.487 0.041 0.000 0.930 118 N HN 0.210 nan 8.380 nan 0.000 0.543 119 C N 1.446 120.768 119.300 0.036 0.000 2.535 119 C HA 0.601 5.063 4.460 0.004 0.000 0.319 119 C C 0.270 175.242 174.990 -0.031 0.000 1.171 119 C CA -0.692 58.301 59.018 -0.041 0.000 1.394 119 C CB 1.522 29.199 27.740 -0.105 0.000 1.990 119 C HN 0.423 nan 8.230 nan 0.000 0.466 120 M N 4.864 124.416 119.600 -0.081 0.000 2.144 120 M HA 0.382 4.864 4.480 0.004 0.000 0.356 120 M C -1.357 174.804 176.300 -0.232 0.000 1.217 120 M CA -0.072 55.206 55.300 -0.036 0.000 1.087 120 M CB 0.839 33.477 32.600 0.062 0.000 1.609 120 M HN 0.661 nan 8.290 nan 0.000 0.467 121 Y N 2.563 122.850 120.300 -0.021 0.000 2.326 121 Y HA 0.279 4.831 4.550 0.003 0.000 0.337 121 Y C 0.099 175.994 175.900 -0.008 0.000 1.023 121 Y CA -0.260 57.816 58.100 -0.040 0.000 1.143 121 Y CB 0.570 39.016 38.460 -0.024 0.000 1.183 121 Y HN 0.444 nan 8.280 nan 0.000 0.485 122 H N 3.478 122.531 119.070 -0.029 0.000 2.646 122 H HA 0.428 4.986 4.556 0.003 0.000 0.328 122 H C -1.409 173.992 175.328 0.121 0.000 0.998 122 H CA -0.791 55.281 56.048 0.040 0.000 1.225 122 H CB 1.079 30.851 29.762 0.017 0.000 1.457 122 H HN 0.721 nan 8.280 nan 0.000 0.505 123 E N 2.279 122.477 120.200 -0.004 0.000 2.210 123 E HA 0.366 4.718 4.350 0.004 0.000 0.266 123 E C -0.980 175.563 176.600 -0.096 0.000 0.883 123 E CA -0.645 55.785 56.400 0.049 0.000 0.761 123 E CB 2.005 31.708 29.700 0.005 0.000 1.156 123 E HN 0.663 nan 8.360 nan 0.000 0.412 124 S N 2.226 117.930 115.700 0.006 0.000 2.595 124 S HA 0.729 5.201 4.470 0.004 0.000 0.281 124 S C -0.858 173.679 174.600 -0.106 0.000 1.117 124 S CA -1.185 56.953 58.200 -0.103 0.000 0.873 124 S CB 1.674 64.866 63.200 -0.012 0.000 1.108 124 S HN 0.147 nan 8.310 nan 0.000 0.477 125 K N 0.955 121.239 120.400 -0.193 0.000 2.324 125 K HA 0.546 4.868 4.320 0.004 0.000 0.253 125 K C -1.966 174.378 176.600 -0.428 0.000 0.932 125 K CA -0.308 55.781 56.287 -0.329 0.000 0.799 125 K CB 2.021 34.391 32.500 -0.217 0.000 1.154 125 K HN 0.796 nan 8.250 nan 0.000 0.425 126 F N 3.174 122.658 119.950 -0.777 0.000 2.539 126 F HA 0.374 4.903 4.527 0.003 0.000 0.328 126 F C -1.440 173.950 175.800 -0.683 0.000 1.148 126 F CA -0.694 56.990 58.000 -0.525 0.000 0.940 126 F CB 0.983 39.886 39.000 -0.161 0.000 1.194 126 F HN 0.426 nan 8.300 nan 0.000 0.438 127 Y N 3.730 123.894 120.300 -0.227 0.000 2.364 127 Y HA 0.719 5.271 4.550 0.004 0.000 0.340 127 Y C 0.370 176.183 175.900 -0.145 0.000 0.975 127 Y CA -1.306 56.750 58.100 -0.074 0.000 1.089 127 Y CB 2.210 40.626 38.460 -0.074 0.000 1.192 127 Y HN 0.706 nan 8.280 nan 0.000 0.454 128 G N 1.412 110.343 108.800 0.219 0.000 2.617 128 G HA2 0.636 4.598 3.960 0.004 0.000 0.306 128 G HA3 0.636 4.598 3.960 0.004 0.000 0.306 128 G C -1.505 173.537 174.900 0.237 0.000 1.360 128 G CA -0.933 44.321 45.100 0.258 0.000 0.983 128 G HN 0.743 nan 8.290 nan 0.000 0.496 129 V N -0.532 119.437 119.914 0.091 0.000 3.007 129 V HA 0.698 4.820 4.120 0.004 0.000 0.311 129 V C 0.367 176.396 176.094 -0.109 0.000 1.120 129 V CA -1.009 61.317 62.300 0.043 0.000 0.980 129 V CB 1.389 33.225 31.823 0.021 0.000 1.033 129 V HN 1.003 nan 8.190 nan 0.000 0.429 130 N N -0.130 118.548 118.700 -0.036 0.000 2.776 130 N HA -0.175 4.567 4.740 0.004 0.000 0.250 130 N C -0.854 174.551 175.510 -0.175 0.000 1.112 130 N CA 0.695 53.693 53.050 -0.086 0.000 0.733 130 N CB -1.236 37.188 38.487 -0.106 0.000 1.097 130 N HN 0.695 nan 8.380 nan 0.000 0.558 131 F N 1.331 121.251 119.950 -0.051 0.000 2.502 131 F HA 0.224 4.753 4.527 0.004 0.000 0.371 131 F C -1.538 174.233 175.800 -0.048 0.000 1.083 131 F CA -1.632 56.312 58.000 -0.093 0.000 1.174 131 F CB 0.292 39.210 39.000 -0.137 0.000 1.096 131 F HN -0.131 nan 8.300 nan 0.000 0.545 132 P HA -0.005 nan 4.420 nan 0.000 0.265 132 P C 0.220 177.562 177.300 0.069 0.000 1.193 132 P CA 0.128 63.267 63.100 0.065 0.000 0.765 132 P CB 0.941 32.666 31.700 0.042 0.000 0.823 133 A N 3.776 126.626 122.820 0.050 0.000 2.024 133 A HA -0.192 4.130 4.320 0.004 0.000 0.220 133 A C 1.463 179.057 177.584 0.016 0.000 1.164 133 A CA 1.851 53.908 52.037 0.034 0.000 0.643 133 A CB -0.892 18.124 19.000 0.028 0.000 0.806 133 A HN 0.662 nan 8.150 nan 0.000 0.451 134 D N -0.701 119.709 120.400 0.017 0.000 2.339 134 D HA 0.130 4.772 4.640 0.004 0.000 0.217 134 D C 0.956 177.260 176.300 0.007 0.000 1.050 134 D CA 0.619 54.623 54.000 0.007 0.000 0.856 134 D CB -0.303 40.502 40.800 0.009 0.000 0.922 134 D HN 0.307 nan 8.370 nan 0.000 0.518 135 G N 1.820 110.631 108.800 0.017 0.000 2.562 135 G HA2 0.289 4.251 3.960 0.004 0.000 0.275 135 G HA3 0.289 4.251 3.960 0.004 0.000 0.275 135 G C -1.576 173.320 174.900 -0.007 0.000 1.196 135 G CA -1.019 44.092 45.100 0.019 0.000 0.908 135 G HN -0.158 nan 8.290 nan 0.000 0.524 136 P HA -0.083 nan 4.420 nan 0.000 0.220 136 P C 1.881 179.131 177.300 -0.083 0.000 1.148 136 P CA 0.418 63.492 63.100 -0.043 0.000 0.803 136 P CB 0.132 31.813 31.700 -0.031 0.000 0.782 137 V N -0.540 119.316 119.914 -0.097 0.000 2.323 137 V HA -0.162 3.960 4.120 0.004 0.000 0.244 137 V C 2.438 178.419 176.094 -0.189 0.000 1.041 137 V CA 1.597 63.773 62.300 -0.206 0.000 1.025 137 V CB -1.008 30.559 31.823 -0.426 0.000 0.656 137 V HN 0.034 nan 8.190 nan 0.000 0.451 138 M N -0.583 118.941 119.600 -0.127 0.000 2.394 138 M HA 0.005 4.487 4.480 0.004 0.000 0.264 138 M C 1.647 177.894 176.300 -0.088 0.000 1.073 138 M CA 1.236 56.483 55.300 -0.088 0.000 1.111 138 M CB -0.871 31.714 32.600 -0.025 0.000 1.401 138 M HN 0.187 nan 8.290 nan 0.000 0.448 139 K N 0.722 121.073 120.400 -0.082 0.000 2.404 139 K HA 0.125 4.447 4.320 0.004 0.000 0.194 139 K C 0.060 176.598 176.600 -0.103 0.000 1.023 139 K CA -0.005 56.235 56.287 -0.079 0.000 1.094 139 K CB 0.034 32.500 32.500 -0.056 0.000 0.841 139 K HN 0.342 nan 8.250 nan 0.000 0.523 140 K N 0.690 121.011 120.400 -0.132 0.000 3.278 140 K HA -0.165 4.157 4.320 0.004 0.000 0.270 140 K C 0.099 176.622 176.600 -0.130 0.000 0.955 140 K CA 0.446 56.639 56.287 -0.157 0.000 0.723 140 K CB -0.832 31.557 32.500 -0.186 0.000 1.382 140 K HN 0.045 nan 8.250 nan 0.000 0.461 141 M N 0.602 120.136 119.600 -0.110 0.000 2.756 141 M HA 0.023 4.506 4.480 0.004 0.000 0.320 141 M C 0.630 176.872 176.300 -0.097 0.000 1.245 141 M CA 0.347 55.593 55.300 -0.090 0.000 0.972 141 M CB -0.079 32.482 32.600 -0.065 0.000 1.327 141 M HN 0.321 nan 8.290 nan 0.000 0.505 142 T N -3.191 111.287 114.554 -0.127 0.000 2.952 142 T HA 0.562 4.914 4.350 0.004 0.000 0.286 142 T C -0.307 174.307 174.700 -0.143 0.000 1.024 142 T CA -0.494 61.519 62.100 -0.146 0.000 1.029 142 T CB 2.692 71.443 68.868 -0.196 0.000 1.094 142 T HN 0.086 nan 8.240 nan 0.000 0.515 143 D N 0.598 120.910 120.400 -0.147 0.000 3.060 143 D HA 0.251 4.894 4.640 0.004 0.000 0.326 143 D C -0.277 175.967 176.300 -0.094 0.000 1.253 143 D CA -0.036 53.901 54.000 -0.105 0.000 0.737 143 D CB -0.658 40.099 40.800 -0.072 0.000 1.260 143 D HN 0.768 nan 8.370 nan 0.000 0.542 144 N N -0.024 118.599 118.700 -0.129 0.000 5.558 144 N HA -0.212 4.530 4.740 0.004 0.000 0.377 144 N C -1.278 174.169 175.510 -0.105 0.000 1.295 144 N CA 0.371 53.385 53.050 -0.060 0.000 2.509 144 N CB -0.226 38.292 38.487 0.053 0.000 0.579 144 N HN 0.208 nan 8.380 nan 0.000 0.690 145 W N 1.129 122.481 121.300 0.086 0.000 2.376 145 W HA 0.412 5.074 4.660 0.003 0.000 0.322 145 W C 1.027 177.587 176.519 0.069 0.000 1.160 145 W CA -0.386 57.011 57.345 0.086 0.000 1.218 145 W CB 0.532 30.040 29.460 0.080 0.000 1.205 145 W HN 0.423 nan 8.180 nan 0.000 0.559 146 E N 2.979 123.359 120.200 0.300 0.000 2.383 146 E HA 0.130 4.482 4.350 0.004 0.000 0.264 146 E C -1.940 174.767 176.600 0.178 0.000 1.050 146 E CA -1.625 54.890 56.400 0.191 0.000 0.896 146 E CB 0.584 30.380 29.700 0.160 0.000 0.982 146 E HN 0.009 nan 8.360 nan 0.000 0.424 147 P HA 0.006 nan 4.420 nan 0.000 0.269 147 P C -1.175 176.168 177.300 0.071 0.000 1.215 147 P CA -0.015 63.141 63.100 0.094 0.000 0.780 147 P CB 0.990 32.727 31.700 0.063 0.000 0.898 148 S N 0.764 116.504 115.700 0.067 0.000 2.697 148 S HA 0.659 5.131 4.470 0.004 0.000 0.289 148 S C -1.278 173.355 174.600 0.054 0.000 1.149 148 S CA -0.750 57.475 58.200 0.042 0.000 0.850 148 S CB 1.333 64.520 63.200 -0.022 0.000 1.151 148 S HN 0.588 nan 8.310 nan 0.000 0.491 149 C N 1.325 120.638 119.300 0.020 0.000 2.381 149 C HA 0.669 5.131 4.460 0.004 0.000 0.328 149 C C -0.485 174.554 174.990 0.082 0.000 1.190 149 C CA -0.201 58.822 59.018 0.008 0.000 1.369 149 C CB -0.139 27.501 27.740 -0.168 0.000 2.029 149 C HN 1.023 nan 8.230 nan 0.000 0.448 150 E N 4.450 124.769 120.200 0.198 0.000 2.197 150 E HA 0.325 4.677 4.350 0.004 0.000 0.281 150 E C -0.695 176.085 176.600 0.300 0.000 0.995 150 E CA -0.396 56.130 56.400 0.210 0.000 0.808 150 E CB 0.909 30.773 29.700 0.273 0.000 1.093 150 E HN 0.735 nan 8.360 nan 0.000 0.394 151 K N 5.526 126.084 120.400 0.263 0.000 2.227 151 K HA 0.243 4.565 4.320 0.004 0.000 0.280 151 K C -0.626 176.018 176.600 0.074 0.000 1.041 151 K CA -0.613 55.806 56.287 0.219 0.000 0.905 151 K CB 0.603 33.190 32.500 0.145 0.000 1.068 151 K HN 0.457 nan 8.250 nan 0.000 0.470 152 I N 6.382 126.914 120.570 -0.063 0.000 2.336 152 I HA 0.336 4.508 4.170 0.004 0.000 0.292 152 I C -0.080 175.992 176.117 -0.076 0.000 0.991 152 I CA -0.694 60.520 61.300 -0.144 0.000 1.227 152 I CB 1.065 38.767 38.000 -0.497 0.000 1.366 152 I HN 0.600 nan 8.210 nan 0.000 0.466 153 I N 8.025 128.594 120.570 -0.002 0.000 2.466 153 I HA 0.334 4.506 4.170 0.004 0.000 0.289 153 I C -2.373 173.748 176.117 0.006 0.000 1.026 153 I CA -1.799 59.521 61.300 0.034 0.000 1.078 153 I CB 2.814 40.817 38.000 0.004 0.000 1.249 153 I HN 0.306 nan 8.210 nan 0.000 0.429 154 P HA 0.143 nan 4.420 nan 0.000 0.278 154 P C -0.621 176.671 177.300 -0.012 0.000 1.238 154 P CA -0.265 62.818 63.100 -0.028 0.000 0.794 154 P CB 1.639 33.337 31.700 -0.003 0.000 0.955 155 V N 5.546 125.445 119.914 -0.026 0.000 2.220 155 V HA 0.141 4.263 4.120 0.004 0.000 0.265 155 V C -1.478 174.618 176.094 0.003 0.000 1.078 155 V CA -1.330 60.967 62.300 -0.005 0.000 0.872 155 V CB 0.658 32.480 31.823 -0.001 0.000 1.121 155 V HN 0.473 nan 8.190 nan 0.000 0.460 156 P HA -0.077 nan 4.420 nan 0.000 0.218 156 P C 1.552 178.864 177.300 0.020 0.000 1.149 156 P CA 1.020 64.129 63.100 0.015 0.000 0.817 156 P CB 0.273 31.983 31.700 0.017 0.000 0.785 157 K N -0.590 119.820 120.400 0.017 0.000 2.281 157 K HA -0.138 4.185 4.320 0.004 0.000 0.203 157 K C 1.864 178.477 176.600 0.023 0.000 1.046 157 K CA 1.193 57.490 56.287 0.017 0.000 0.938 157 K CB -0.092 32.416 32.500 0.013 0.000 0.737 157 K HN 0.304 nan 8.250 nan 0.000 0.458 158 Q N -1.423 118.394 119.800 0.027 0.000 2.280 158 Q HA 0.105 4.448 4.340 0.004 0.000 0.228 158 Q C 0.448 176.482 176.000 0.057 0.000 0.857 158 Q CA 0.281 56.106 55.803 0.037 0.000 0.939 158 Q CB 1.414 30.172 28.738 0.034 0.000 1.114 158 Q HN 0.394 nan 8.270 nan 0.000 0.514 159 G N 2.587 111.423 108.800 0.059 0.000 2.273 159 G HA2 -0.259 3.703 3.960 0.004 0.000 0.280 159 G HA3 -0.259 3.703 3.960 0.004 0.000 0.280 159 G C 0.105 175.107 174.900 0.169 0.000 1.047 159 G CA 0.882 46.047 45.100 0.108 0.000 0.869 159 G HN 0.466 nan 8.290 nan 0.000 0.502 160 I N -3.405 117.202 120.570 0.062 0.000 3.206 160 I HA 0.893 5.065 4.170 0.004 0.000 0.313 160 I C -0.019 175.979 176.117 -0.198 0.000 1.103 160 I CA -1.897 59.399 61.300 -0.006 0.000 0.985 160 I CB 1.881 39.931 38.000 0.085 0.000 1.240 160 I HN -0.061 nan 8.210 nan 0.000 0.464 161 L N 1.698 122.773 121.223 -0.247 0.000 2.319 161 L HA 0.633 4.975 4.340 0.004 0.000 0.267 161 L C -0.460 176.474 176.870 0.108 0.000 1.011 161 L CA -1.027 53.731 54.840 -0.136 0.000 0.818 161 L CB 1.665 43.555 42.059 -0.281 0.000 1.316 161 L HN 0.508 nan 8.230 nan 0.000 0.432 162 K N 0.853 121.316 120.400 0.105 0.000 2.203 162 K HA 0.674 4.996 4.320 0.004 0.000 0.251 162 K C -0.354 176.368 176.600 0.203 0.000 0.944 162 K CA -0.525 55.827 56.287 0.108 0.000 0.829 162 K CB 2.222 34.740 32.500 0.030 0.000 1.125 162 K HN 0.789 nan 8.250 nan 0.000 0.430 163 G N 0.534 109.456 108.800 0.203 0.000 2.448 163 G HA2 0.419 4.381 3.960 0.004 0.000 0.324 163 G HA3 0.419 4.381 3.960 0.004 0.000 0.324 163 G C -1.366 173.585 174.900 0.084 0.000 1.203 163 G CA -0.208 45.043 45.100 0.251 0.000 0.954 163 G HN 0.452 nan 8.290 nan 0.000 0.480 164 D N 0.198 120.643 120.400 0.076 0.000 2.602 164 D HA 0.434 5.076 4.640 0.004 0.000 0.245 164 D C -1.442 174.872 176.300 0.022 0.000 1.325 164 D CA -0.380 53.636 54.000 0.027 0.000 0.952 164 D CB 1.779 42.585 40.800 0.011 0.000 1.317 164 D HN 0.356 nan 8.370 nan 0.000 0.577 165 V N 2.884 122.779 119.914 -0.032 0.000 2.733 165 V HA 0.547 4.670 4.120 0.004 0.000 0.306 165 V C -1.126 174.833 176.094 -0.226 0.000 1.084 165 V CA -0.562 61.669 62.300 -0.113 0.000 0.905 165 V CB 2.102 33.822 31.823 -0.171 0.000 1.010 165 V HN 0.550 nan 8.190 nan 0.000 0.424 166 S N 8.297 123.885 115.700 -0.186 0.000 2.404 166 S HA 0.579 5.051 4.470 0.004 0.000 0.309 166 S C -0.263 174.144 174.600 -0.321 0.000 1.076 166 S CA -0.665 57.392 58.200 -0.237 0.000 1.095 166 S CB 0.038 63.174 63.200 -0.107 0.000 0.972 166 S HN 0.644 nan 8.310 nan 0.000 0.484 167 M N 4.350 123.644 119.600 -0.510 0.000 2.409 167 M HA 0.399 4.881 4.480 0.004 0.000 0.329 167 M C -1.345 174.772 176.300 -0.305 0.000 1.180 167 M CA -0.345 54.713 55.300 -0.403 0.000 1.053 167 M CB 1.267 33.344 32.600 -0.871 0.000 1.586 167 M HN 0.605 nan 8.290 nan 0.000 0.461 168 Y N 1.781 122.207 120.300 0.210 0.000 2.331 168 Y HA 0.421 4.973 4.550 0.003 0.000 0.334 168 Y C -0.454 175.548 175.900 0.171 0.000 0.960 168 Y CA -0.911 57.297 58.100 0.179 0.000 1.130 168 Y CB 1.512 40.019 38.460 0.079 0.000 1.164 168 Y HN 0.456 nan 8.280 nan 0.000 0.458 169 L N 5.376 126.608 121.223 0.015 0.000 2.260 169 L HA 0.443 4.785 4.340 0.004 0.000 0.289 169 L C -0.824 175.960 176.870 -0.143 0.000 1.057 169 L CA -0.352 54.225 54.840 -0.440 0.000 0.811 169 L CB 0.047 41.652 42.059 -0.756 0.000 1.184 169 L HN 0.543 nan 8.230 nan 0.000 0.429 170 L N 5.784 126.934 121.223 -0.122 0.000 2.426 170 L HA 0.280 4.622 4.340 0.004 0.000 0.271 170 L C -0.117 176.705 176.870 -0.081 0.000 1.169 170 L CA -0.174 54.635 54.840 -0.052 0.000 0.836 170 L CB 0.447 42.490 42.059 -0.026 0.000 1.112 170 L HN 0.503 nan 8.230 nan 0.000 0.465 171 L N 2.606 123.802 121.223 -0.045 0.000 2.331 171 L HA 0.324 4.666 4.340 0.004 0.000 0.275 171 L C 1.120 177.963 176.870 -0.045 0.000 1.022 171 L CA -0.742 54.069 54.840 -0.049 0.000 0.812 171 L CB 1.814 43.858 42.059 -0.026 0.000 1.257 171 L HN 0.602 nan 8.230 nan 0.000 0.435 172 K N 0.788 121.157 120.400 -0.052 0.000 2.074 172 K HA -0.198 4.124 4.320 0.004 0.000 0.209 172 K C 1.130 177.711 176.600 -0.032 0.000 1.048 172 K CA 1.963 58.223 56.287 -0.045 0.000 0.926 172 K CB -0.053 32.417 32.500 -0.051 0.000 0.713 172 K HN 0.747 nan 8.250 nan 0.000 0.444 173 D N -1.055 119.329 120.400 -0.028 0.000 2.371 173 D HA -0.023 4.619 4.640 0.004 0.000 0.234 173 D C 1.033 177.324 176.300 -0.015 0.000 1.049 173 D CA 0.924 54.912 54.000 -0.020 0.000 0.907 173 D CB 0.040 40.830 40.800 -0.016 0.000 0.891 173 D HN 0.330 nan 8.370 nan 0.000 0.531 174 G N -1.286 107.504 108.800 -0.017 0.000 2.225 174 G HA2 -0.202 3.760 3.960 0.004 0.000 0.254 174 G HA3 -0.202 3.760 3.960 0.004 0.000 0.254 174 G C 0.731 175.626 174.900 -0.009 0.000 0.988 174 G CA 0.198 45.289 45.100 -0.014 0.000 0.625 174 G HN 0.824 nan 8.290 nan 0.000 0.527 175 G N -0.091 108.708 108.800 -0.003 0.000 2.516 175 G HA2 0.695 4.657 3.960 0.004 0.000 0.276 175 G HA3 0.695 4.657 3.960 0.004 0.000 0.276 175 G C 0.166 175.079 174.900 0.022 0.000 1.390 175 G CA 0.144 45.250 45.100 0.010 0.000 1.050 175 G HN 1.261 nan 8.290 nan 0.000 0.519 176 R N -1.897 118.636 120.500 0.055 0.000 2.643 176 R HA 0.570 4.912 4.340 0.004 0.000 0.269 176 R C -2.220 174.173 176.300 0.157 0.000 1.037 176 R CA -0.946 55.217 56.100 0.106 0.000 0.894 176 R CB 1.526 31.904 30.300 0.130 0.000 1.238 176 R HN 0.580 nan 8.270 nan 0.000 0.459 177 L N 1.471 122.793 121.223 0.166 0.000 2.372 177 L HA 0.522 4.864 4.340 0.004 0.000 0.274 177 L C -0.467 176.488 176.870 0.140 0.000 0.988 177 L CA -0.605 54.337 54.840 0.170 0.000 0.833 177 L CB 1.835 43.993 42.059 0.166 0.000 1.236 177 L HN 0.763 nan 8.230 nan 0.000 0.410 178 R N 3.888 124.414 120.500 0.044 0.000 2.491 178 R HA 0.483 4.825 4.340 0.004 0.000 0.283 178 R C -1.253 174.959 176.300 -0.146 0.000 1.072 178 R CA -0.011 55.923 56.100 -0.277 0.000 1.048 178 R CB 0.627 30.739 30.300 -0.313 0.000 0.983 178 R HN 0.819 nan 8.270 nan 0.000 0.450 179 C N 4.463 123.612 119.300 -0.252 0.000 2.516 179 C HA 0.312 4.774 4.460 0.004 0.000 0.338 179 C C -1.042 173.807 174.990 -0.236 0.000 1.132 179 C CA -0.691 58.156 59.018 -0.285 0.000 1.310 179 C CB 1.422 28.936 27.740 -0.376 0.000 1.898 179 C HN 0.901 nan 8.230 nan 0.000 0.452 180 Q N 4.134 123.853 119.800 -0.135 0.000 2.296 180 Q HA 0.572 4.914 4.340 0.004 0.000 0.257 180 Q C -1.464 174.577 176.000 0.070 0.000 0.942 180 Q CA 0.090 55.841 55.803 -0.088 0.000 0.939 180 Q CB 0.394 29.092 28.738 -0.066 0.000 1.198 180 Q HN 0.586 nan 8.270 nan 0.000 0.429 181 F N 3.011 122.785 119.950 -0.293 0.000 2.404 181 F HA 0.383 4.912 4.527 0.003 0.000 0.354 181 F C -0.216 175.414 175.800 -0.284 0.000 1.122 181 F CA -1.069 56.690 58.000 -0.402 0.000 1.080 181 F CB 1.293 40.002 39.000 -0.484 0.000 1.131 181 F HN 0.489 nan 8.300 nan 0.000 0.471 182 D N 2.706 123.034 120.400 -0.120 0.000 2.471 182 D HA 0.297 4.939 4.640 0.004 0.000 0.245 182 D C -0.532 175.666 176.300 -0.170 0.000 1.116 182 D CA -0.094 53.843 54.000 -0.106 0.000 0.853 182 D CB 2.033 42.791 40.800 -0.069 0.000 1.123 182 D HN 0.335 nan 8.370 nan 0.000 0.540 183 T N 0.729 115.168 114.554 -0.192 0.000 2.856 183 T HA 0.436 4.788 4.350 0.004 0.000 0.283 183 T C 0.126 174.634 174.700 -0.320 0.000 1.008 183 T CA -0.639 61.259 62.100 -0.337 0.000 0.997 183 T CB 2.154 70.648 68.868 -0.624 0.000 0.992 183 T HN -0.032 nan 8.240 nan 0.000 0.454 184 V N 3.283 123.047 119.914 -0.251 0.000 2.417 184 V HA 0.421 4.543 4.120 0.004 0.000 0.291 184 V C -1.232 174.821 176.094 -0.067 0.000 1.024 184 V CA -0.885 61.346 62.300 -0.115 0.000 0.861 184 V CB 0.586 32.411 31.823 0.002 0.000 0.985 184 V HN 0.833 nan 8.190 nan 0.000 0.436 185 Y N 3.490 123.943 120.300 0.255 0.000 2.328 185 Y HA 0.564 5.116 4.550 0.004 0.000 0.337 185 Y C 0.379 176.503 175.900 0.374 0.000 0.966 185 Y CA -0.707 57.653 58.100 0.432 0.000 1.136 185 Y CB 1.657 40.343 38.460 0.378 0.000 1.170 185 Y HN 0.470 nan 8.280 nan 0.000 0.470 186 K N 2.827 123.610 120.400 0.640 0.000 2.559 186 K HA 0.640 4.962 4.320 0.004 0.000 0.249 186 K C -0.680 176.195 176.600 0.458 0.000 0.958 186 K CA -0.726 55.839 56.287 0.463 0.000 0.901 186 K CB 1.744 34.412 32.500 0.279 0.000 1.124 186 K HN 0.735 nan 8.250 nan 0.000 0.437 187 A N 2.661 125.687 122.820 0.345 0.000 2.511 187 A HA 0.044 4.366 4.320 0.004 0.000 0.242 187 A C 0.649 178.274 177.584 0.068 0.000 1.069 187 A CA 0.130 52.185 52.037 0.030 0.000 0.763 187 A CB 0.239 18.951 19.000 -0.480 0.000 1.001 187 A HN 0.814 nan 8.150 nan 0.000 0.498 188 K N 0.789 121.227 120.400 0.064 0.000 2.486 188 K HA 0.042 4.365 4.320 0.004 0.000 0.194 188 K C 0.495 177.097 176.600 0.004 0.000 1.033 188 K CA 0.664 56.976 56.287 0.041 0.000 1.004 188 K CB 0.173 32.699 32.500 0.043 0.000 0.798 188 K HN 0.520 nan 8.250 nan 0.000 0.495 189 S N 0.609 116.287 115.700 -0.036 0.000 2.482 189 S HA 0.238 4.710 4.470 0.004 0.000 0.303 189 S C -0.246 174.310 174.600 -0.074 0.000 1.091 189 S CA -0.819 57.351 58.200 -0.049 0.000 1.057 189 S CB 1.144 64.309 63.200 -0.059 0.000 1.031 189 S HN -0.079 nan 8.310 nan 0.000 0.485 190 V N 6.633 126.523 119.914 -0.041 0.000 2.644 190 V HA 0.073 4.195 4.120 0.004 0.000 0.303 190 V C -1.944 174.107 176.094 -0.070 0.000 1.058 190 V CA -0.527 61.751 62.300 -0.036 0.000 1.228 190 V CB -0.705 31.108 31.823 -0.016 0.000 0.861 190 V HN 0.709 nan 8.190 nan 0.000 0.484 191 P HA 0.352 nan 4.420 nan 0.000 0.287 191 P C 0.342 177.621 177.300 -0.036 0.000 1.307 191 P CA -0.562 62.483 63.100 -0.091 0.000 0.777 191 P CB 0.953 32.636 31.700 -0.029 0.000 0.883 192 R N 1.919 122.394 120.500 -0.042 0.000 2.119 192 R HA 0.110 4.452 4.340 0.004 0.000 0.222 192 R C 0.558 176.849 176.300 -0.014 0.000 1.088 192 R CA 0.949 57.038 56.100 -0.019 0.000 0.984 192 R CB -0.118 30.174 30.300 -0.013 0.000 0.884 192 R HN 0.529 nan 8.270 nan 0.000 0.447 193 K N -0.073 120.313 120.400 -0.023 0.000 2.395 193 K HA 0.464 4.786 4.320 0.004 0.000 0.247 193 K C -0.366 176.235 176.600 0.003 0.000 0.973 193 K CA -0.723 55.555 56.287 -0.016 0.000 0.828 193 K CB 2.072 34.554 32.500 -0.029 0.000 1.272 193 K HN -0.232 nan 8.250 nan 0.000 0.439 194 M N 2.551 122.158 119.600 0.012 0.000 2.383 194 M HA 0.378 4.860 4.480 0.004 0.000 0.325 194 M C -2.428 173.868 176.300 -0.006 0.000 1.092 194 M CA -2.588 52.729 55.300 0.028 0.000 0.961 194 M CB 1.158 33.775 32.600 0.028 0.000 1.672 194 M HN 0.441 nan 8.290 nan 0.000 0.438 195 P HA 0.160 nan 4.420 nan 0.000 0.272 195 P C -0.752 176.557 177.300 0.014 0.000 1.230 195 P CA -0.167 62.921 63.100 -0.019 0.000 0.788 195 P CB 0.786 32.498 31.700 0.019 0.000 0.949 196 D N 0.466 120.858 120.400 -0.014 0.000 2.377 196 D HA 0.050 4.692 4.640 0.004 0.000 0.245 196 D C 0.415 176.752 176.300 0.062 0.000 1.196 196 D CA -0.078 53.913 54.000 -0.014 0.000 0.962 196 D CB 0.252 40.970 40.800 -0.138 0.000 1.127 196 D HN 0.482 nan 8.370 nan 0.000 0.471 197 W N 2.020 123.323 121.300 0.005 0.000 2.293 197 W HA 0.075 4.737 4.660 0.004 0.000 0.342 197 W C -0.347 176.145 176.519 -0.045 0.000 1.274 197 W CA -0.037 57.265 57.345 -0.071 0.000 1.290 197 W CB -0.273 29.104 29.460 -0.138 0.000 1.176 197 W HN 0.446 nan 8.180 nan 0.000 0.570 198 H N 0.952 119.976 119.070 -0.078 0.000 2.928 198 H HA 0.558 5.116 4.556 0.004 0.000 0.285 198 H C -1.862 173.363 175.328 -0.172 0.000 1.438 198 H CA -1.393 54.424 56.048 -0.386 0.000 1.176 198 H CB 0.605 30.214 29.762 -0.256 0.000 1.864 198 H HN 0.437 nan 8.280 nan 0.000 0.567 199 F N 0.140 120.183 119.950 0.156 0.000 2.470 199 F HA 0.577 5.106 4.527 0.003 0.000 0.329 199 F C 0.382 176.186 175.800 0.007 0.000 1.072 199 F CA -0.956 57.093 58.000 0.082 0.000 0.989 199 F CB 1.855 40.914 39.000 0.100 0.000 1.193 199 F HN 0.185 nan 8.300 nan 0.000 0.481 200 I N 2.152 122.815 120.570 0.156 0.000 2.418 200 I HA 0.256 4.428 4.170 0.004 0.000 0.287 200 I C -0.766 175.250 176.117 -0.168 0.000 1.008 200 I CA -0.712 60.526 61.300 -0.103 0.000 1.104 200 I CB 1.763 39.619 38.000 -0.240 0.000 1.264 200 I HN 0.529 nan 8.210 nan 0.000 0.438 201 Q N 5.354 125.022 119.800 -0.220 0.000 2.235 201 Q HA 0.479 4.821 4.340 0.004 0.000 0.250 201 Q C -0.985 174.838 176.000 -0.295 0.000 0.909 201 Q CA -0.514 55.191 55.803 -0.163 0.000 0.910 201 Q CB 1.911 30.578 28.738 -0.119 0.000 1.223 201 Q HN 0.551 nan 8.270 nan 0.000 0.432 202 H N 1.003 120.041 119.070 -0.053 0.000 2.768 202 H HA 0.462 5.020 4.556 0.004 0.000 0.371 202 H C -0.961 174.363 175.328 -0.007 0.000 1.151 202 H CA -0.773 55.256 56.048 -0.031 0.000 1.165 202 H CB 2.441 32.191 29.762 -0.021 0.000 1.722 202 H HN 0.425 nan 8.280 nan 0.000 0.543 203 K N 2.920 123.416 120.400 0.159 0.000 2.507 203 K HA 0.433 4.755 4.320 0.004 0.000 0.251 203 K C -1.714 174.987 176.600 0.168 0.000 0.943 203 K CA -0.526 55.847 56.287 0.143 0.000 0.794 203 K CB 1.647 34.210 32.500 0.105 0.000 1.188 203 K HN 0.450 nan 8.250 nan 0.000 0.428 204 L N 2.833 124.160 121.223 0.174 0.000 2.331 204 L HA 0.572 4.914 4.340 0.004 0.000 0.275 204 L C -0.127 176.845 176.870 0.170 0.000 1.022 204 L CA -0.802 54.148 54.840 0.183 0.000 0.812 204 L CB 2.173 44.373 42.059 0.235 0.000 1.257 204 L HN 0.880 nan 8.230 nan 0.000 0.435 205 T N -0.351 114.292 114.554 0.148 0.000 2.900 205 T HA 0.619 4.971 4.350 0.004 0.000 0.295 205 T C -0.712 174.075 174.700 0.146 0.000 1.044 205 T CA -0.915 61.268 62.100 0.138 0.000 0.995 205 T CB 2.438 71.379 68.868 0.121 0.000 1.072 205 T HN 0.552 nan 8.240 nan 0.000 0.473 206 R N 1.547 122.135 120.500 0.146 0.000 2.533 206 R HA 0.375 4.717 4.340 0.004 0.000 0.288 206 R C -1.651 174.729 176.300 0.133 0.000 1.039 206 R CA -0.347 55.853 56.100 0.167 0.000 0.909 206 R CB 2.038 32.430 30.300 0.154 0.000 1.195 206 R HN 0.969 nan 8.270 nan 0.000 0.438 207 E N 3.324 123.635 120.200 0.185 0.000 2.244 207 E HA 0.117 4.469 4.350 0.004 0.000 0.260 207 E C -1.456 175.245 176.600 0.167 0.000 0.884 207 E CA -0.579 55.902 56.400 0.135 0.000 0.777 207 E CB 1.539 31.315 29.700 0.126 0.000 1.197 207 E HN 0.613 nan 8.360 nan 0.000 0.416 208 D N 2.960 123.411 120.400 0.084 0.000 2.414 208 D HA 0.058 4.700 4.640 0.004 0.000 0.242 208 D C -0.002 176.353 176.300 0.091 0.000 1.129 208 D CA 0.272 54.331 54.000 0.099 0.000 0.885 208 D CB 0.638 41.425 40.800 -0.021 0.000 1.198 208 D HN 0.356 nan 8.370 nan 0.000 0.437 209 R N 2.122 122.693 120.500 0.117 0.000 2.661 209 R HA 0.199 4.541 4.340 0.004 0.000 0.429 209 R C -0.530 175.800 176.300 0.051 0.000 1.044 209 R CA -0.480 55.659 56.100 0.064 0.000 1.065 209 R CB 0.799 31.132 30.300 0.055 0.000 1.377 209 R HN 0.285 nan 8.270 nan 0.000 0.600 210 S N 1.504 117.233 115.700 0.050 0.000 2.576 210 S HA 0.089 4.561 4.470 0.004 0.000 0.276 210 S C 0.084 174.691 174.600 0.011 0.000 1.339 210 S CA -0.224 57.997 58.200 0.035 0.000 1.039 210 S CB 0.848 64.062 63.200 0.023 0.000 0.902 210 S HN 0.348 nan 8.310 nan 0.000 0.516 211 D N 0.239 120.644 120.400 0.008 0.000 2.689 211 D HA 0.652 5.294 4.640 0.004 0.000 0.255 211 D C 0.748 177.047 176.300 -0.002 0.000 1.113 211 D CA -0.642 53.358 54.000 -0.000 0.000 1.115 211 D CB 0.101 40.901 40.800 -0.000 0.000 1.334 211 D HN 0.343 nan 8.370 nan 0.000 0.621 212 A N -0.922 121.895 122.820 -0.004 0.000 2.067 212 A HA -0.095 4.227 4.320 0.004 0.000 0.219 212 A C 1.889 179.473 177.584 -0.000 0.000 1.158 212 A CA 1.052 53.086 52.037 -0.004 0.000 0.661 212 A CB -0.607 18.390 19.000 -0.005 0.000 0.801 212 A HN 0.341 nan 8.150 nan 0.000 0.452 213 K N -0.531 119.870 120.400 0.002 0.000 2.211 213 K HA 0.089 4.411 4.320 0.004 0.000 0.201 213 K C -0.561 176.045 176.600 0.010 0.000 1.052 213 K CA 0.597 56.887 56.287 0.005 0.000 0.973 213 K CB -0.058 32.444 32.500 0.005 0.000 0.766 213 K HN 0.602 nan 8.250 nan 0.000 0.466 214 N N -0.002 118.704 118.700 0.011 0.000 2.264 214 N HA 0.080 4.822 4.740 0.004 0.000 0.288 214 N C -1.484 174.042 175.510 0.028 0.000 1.094 214 N CA -0.517 52.544 53.050 0.018 0.000 0.817 214 N CB 2.260 40.755 38.487 0.013 0.000 1.604 214 N HN -0.095 nan 8.380 nan 0.000 0.473 215 Q N 2.036 121.862 119.800 0.044 0.000 2.293 215 Q HA 0.260 4.602 4.340 0.004 0.000 0.263 215 Q C -1.163 174.919 176.000 0.135 0.000 1.002 215 Q CA 0.242 56.097 55.803 0.087 0.000 0.910 215 Q CB 0.360 29.146 28.738 0.080 0.000 1.185 215 Q HN 0.422 nan 8.270 nan 0.000 0.401 216 K N 4.030 124.532 120.400 0.170 0.000 2.508 216 K HA 0.602 4.924 4.320 0.004 0.000 0.260 216 K C -1.632 175.142 176.600 0.289 0.000 0.949 216 K CA -0.746 55.608 56.287 0.111 0.000 0.834 216 K CB 1.557 34.062 32.500 0.009 0.000 1.365 216 K HN 0.707 nan 8.250 nan 0.000 0.437 217 W N -0.301 120.959 121.300 -0.066 0.000 3.025 217 W HA 0.526 5.189 4.660 0.004 0.000 0.343 217 W C -1.530 174.978 176.519 -0.018 0.000 1.246 217 W CA -0.957 56.365 57.345 -0.039 0.000 1.178 217 W CB 0.673 30.101 29.460 -0.053 0.000 1.463 217 W HN 0.612 nan 8.180 nan 0.000 0.578 218 H N 1.505 120.645 119.070 0.118 0.000 2.538 218 H HA 0.716 5.274 4.556 0.003 0.000 0.353 218 H C -1.565 173.811 175.328 0.080 0.000 1.109 218 H CA -0.802 55.240 56.048 -0.009 0.000 1.192 218 H CB 1.574 31.338 29.762 0.004 0.000 1.555 218 H HN 0.638 nan 8.280 nan 0.000 0.518 219 L N 4.541 125.518 121.223 -0.410 0.000 2.408 219 L HA 0.498 4.840 4.340 0.004 0.000 0.268 219 L C -0.728 175.954 176.870 -0.312 0.000 0.986 219 L CA -0.592 54.135 54.840 -0.189 0.000 0.820 219 L CB 2.130 44.116 42.059 -0.122 0.000 1.303 219 L HN 0.914 nan 8.230 nan 0.000 0.411 220 T N -0.263 114.227 114.554 -0.106 0.000 2.916 220 T HA 0.608 4.960 4.350 0.004 0.000 0.292 220 T C -0.864 173.857 174.700 0.037 0.000 1.055 220 T CA -0.732 61.329 62.100 -0.065 0.000 1.009 220 T CB 2.612 71.480 68.868 0.001 0.000 1.118 220 T HN 0.655 nan 8.240 nan 0.000 0.497 221 E N 0.240 120.472 120.200 0.053 0.000 2.314 221 E HA 0.321 4.673 4.350 0.004 0.000 0.272 221 E C -1.753 174.959 176.600 0.187 0.000 0.884 221 E CA -0.819 55.660 56.400 0.132 0.000 0.753 221 E CB 1.986 31.773 29.700 0.145 0.000 1.213 221 E HN 0.894 nan 8.360 nan 0.000 0.432 222 H N 1.925 121.043 119.070 0.080 0.000 2.658 222 H HA 0.689 5.248 4.556 0.004 0.000 0.337 222 H C -1.764 173.588 175.328 0.041 0.000 1.009 222 H CA -0.719 55.367 56.048 0.064 0.000 1.231 222 H CB 1.490 31.283 29.762 0.051 0.000 1.508 222 H HN 0.508 nan 8.280 nan 0.000 0.517 223 A N 6.565 129.460 122.820 0.125 0.000 2.374 223 A HA 0.574 4.896 4.320 0.004 0.000 0.305 223 A C -1.221 176.271 177.584 -0.153 0.000 1.053 223 A CA -0.613 51.348 52.037 -0.126 0.000 0.726 223 A CB 0.981 19.890 19.000 -0.152 0.000 1.229 223 A HN 0.669 nan 8.150 nan 0.000 0.431 224 I N 1.740 122.154 120.570 -0.260 0.000 2.533 224 I HA 0.578 4.750 4.170 0.004 0.000 0.290 224 I C 0.460 176.420 176.117 -0.262 0.000 1.056 224 I CA -0.712 60.457 61.300 -0.219 0.000 1.057 224 I CB 2.180 40.075 38.000 -0.176 0.000 1.240 224 I HN 0.740 nan 8.210 nan 0.000 0.423 225 A N 4.454 127.055 122.820 -0.365 0.000 2.316 225 A HA 0.867 5.189 4.320 0.004 0.000 0.284 225 A C -0.104 177.370 177.584 -0.184 0.000 1.115 225 A CA -0.187 51.617 52.037 -0.388 0.000 0.812 225 A CB 0.732 19.078 19.000 -1.091 0.000 1.064 225 A HN 0.818 nan 8.150 nan 0.000 0.489 226 S N 0.174 115.857 115.700 -0.028 0.000 2.587 226 S HA 0.749 5.221 4.470 0.004 0.000 0.269 226 S C -0.058 174.568 174.600 0.044 0.000 1.154 226 S CA -0.269 57.938 58.200 0.011 0.000 0.824 226 S CB 0.784 64.015 63.200 0.052 0.000 1.118 226 S HN 1.660 nan 8.310 nan 0.000 0.462 227 G N 0.299 109.076 108.800 -0.038 0.000 2.535 227 G HA2 0.549 4.511 3.960 0.004 0.000 0.303 227 G HA3 0.549 4.511 3.960 0.004 0.000 0.303 227 G C -0.073 174.837 174.900 0.017 0.000 1.237 227 G CA -0.488 44.501 45.100 -0.185 0.000 0.986 227 G HN 1.083 nan 8.290 nan 0.000 0.494 228 S N -1.154 114.511 115.700 -0.058 0.000 2.558 228 S HA 0.222 4.694 4.470 0.004 0.000 0.291 228 S C 1.602 176.308 174.600 0.178 0.000 1.306 228 S CA 0.275 58.633 58.200 0.263 0.000 1.056 228 S CB 0.564 63.910 63.200 0.243 0.000 0.836 228 S HN 1.115 nan 8.310 nan 0.000 0.504 229 A N 5.236 128.178 122.820 0.204 0.000 2.206 229 A HA 0.249 4.571 4.320 0.004 0.000 0.211 229 A C 0.389 178.027 177.584 0.089 0.000 1.158 229 A CA 0.298 52.401 52.037 0.110 0.000 0.761 229 A CB -0.173 18.876 19.000 0.082 0.000 0.801 229 A HN 0.616 nan 8.150 nan 0.000 0.473 230 L N 0.900 122.191 121.223 0.113 0.000 2.289 230 L HA 0.432 4.774 4.340 0.004 0.000 0.285 230 L C -1.915 174.996 176.870 0.069 0.000 1.049 230 L CA -1.826 53.066 54.840 0.087 0.000 0.804 230 L CB -0.142 41.977 42.059 0.101 0.000 1.195 230 L HN 0.096 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 63.120 63.100 0.034 0.000 0.800 231 P CB 0.000 31.715 31.700 0.026 0.000 0.726