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 1jqe_1_B DATA FIRST_RESID 13 DATA SEQUENCE GKYVESFRRF LNHSTEHQCM QEFMDKKLPG IIGRIGDTKS EIKILSIGGG DATA SEQUENCE AGEIDLQILS KVQAQYPGVC INNEVVEPSA EQIAKYKELV AKISNLENVK DATA SEQUENCE FAWHKETSSE YQSRMLEKKE LQKWDFIHMI QMLYYVKDIP ATLKFFHSLL DATA SEQUENCE GTNAKMLIIV VSGSSGWDKL WKKYGSRFPQ DDLCQYITSD DLTQMLDNLG DATA SEQUENCE LKYECYDLLS TMDISDCFID GNENGDLLWD FLTETCNFNA TAPPDLRAEL DATA SEQUENCE GKDLQEPEFS AKKEGKVLFN NTLSFIVIEA 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 13 G C 0.000 174.903 174.900 0.006 0.000 0.946 13 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 14 K N -0.073 120.336 120.400 0.015 0.000 2.097 14 K HA 0.206 4.526 4.320 0.001 0.000 0.205 14 K C 2.619 179.240 176.600 0.035 0.000 1.050 14 K CA 2.254 58.558 56.287 0.028 0.000 0.938 14 K CB -1.724 nan 32.500 nan 0.000 0.718 14 K HN 1.218 nan 8.250 nan 0.000 0.442 15 Y N 0.132 120.448 120.300 0.026 0.000 2.053 15 Y HA 0.022 4.572 4.550 0.001 0.000 0.277 15 Y C 3.090 179.003 175.900 0.023 0.000 1.159 15 Y CA 3.186 61.302 58.100 0.027 0.000 1.125 15 Y CB -1.342 nan 38.460 nan 0.000 0.969 15 Y HN 0.385 nan 8.280 nan 0.000 0.492 16 V N 0.318 120.233 119.914 0.000 0.000 2.427 16 V HA -0.041 4.080 4.120 0.001 0.000 0.248 16 V C 2.169 178.254 176.094 -0.016 0.000 1.051 16 V CA 3.941 66.237 62.300 -0.008 0.000 1.048 16 V CB -1.746 nan 31.823 nan 0.000 0.666 16 V HN 0.704 nan 8.190 nan 0.000 0.456 17 E N 0.391 120.584 120.200 -0.010 0.000 2.031 17 E HA -0.188 4.162 4.350 0.001 0.000 0.193 17 E C 2.483 179.058 176.600 -0.042 0.000 0.994 17 E CA 2.724 59.112 56.400 -0.020 0.000 0.800 17 E CB -1.233 nan 29.700 nan 0.000 0.752 17 E HN 1.093 nan 8.360 nan 0.000 0.447 18 S N -0.274 115.418 115.700 -0.013 0.000 2.355 18 S HA 0.175 4.645 4.470 0.001 0.000 0.222 18 S C 2.353 176.838 174.600 -0.192 0.000 1.031 18 S CA 2.704 60.879 58.200 -0.041 0.000 0.993 18 S CB -0.982 nan 63.200 nan 0.000 0.859 18 S HN 1.244 nan 8.310 nan 0.000 0.453 19 F N 1.323 121.245 119.950 -0.045 0.000 2.184 19 F HA 0.075 4.602 4.527 0.001 0.000 0.301 19 F C 3.037 178.722 175.800 -0.190 0.000 1.076 19 F CA 2.638 60.611 58.000 -0.045 0.000 1.295 19 F CB -1.611 37.422 39.000 0.055 0.000 1.026 19 F HN 0.662 nan 8.300 nan 0.000 0.494 20 R N 0.133 120.536 120.500 -0.160 0.000 2.189 20 R HA 0.278 4.618 4.340 0.001 0.000 0.203 20 R C 2.311 178.491 176.300 -0.201 0.000 1.012 20 R CA 1.364 57.369 56.100 -0.158 0.000 1.015 20 R CB -1.740 nan 30.300 nan 0.000 0.938 20 R HN 0.855 nan 8.270 nan 0.000 0.472 21 R N -0.794 119.566 120.500 -0.233 0.000 2.285 21 R HA 0.200 4.540 4.340 0.001 0.000 0.213 21 R C 2.455 178.562 176.300 -0.321 0.000 1.068 21 R CA 1.783 57.750 56.100 -0.222 0.000 1.004 21 R CB -1.838 nan 30.300 nan 0.000 0.873 21 R HN 0.905 nan 8.270 nan 0.000 0.467 22 F N 0.062 119.695 119.950 -0.528 0.000 2.374 22 F HA 0.349 4.877 4.527 0.001 0.000 0.291 22 F C 2.346 177.990 175.800 -0.259 0.000 1.084 22 F CA 0.800 58.465 58.000 -0.557 0.000 1.413 22 F CB -0.467 nan 39.000 nan 0.000 1.099 22 F HN 0.150 nan 8.300 nan 0.000 0.534 23 L N 1.125 122.193 121.223 -0.258 0.000 2.261 23 L HA -0.155 4.185 4.340 0.001 0.000 0.216 23 L C 2.560 179.353 176.870 -0.128 0.000 1.114 23 L CA 1.491 56.204 54.840 -0.212 0.000 0.777 23 L CB -1.580 40.297 42.059 -0.303 0.000 0.910 23 L HN 0.626 nan 8.230 nan 0.000 0.440 24 N N -1.505 117.123 118.700 -0.120 0.000 2.416 24 N HA -0.098 4.642 4.740 0.001 0.000 0.177 24 N C 1.719 177.198 175.510 -0.053 0.000 1.036 24 N CA 1.096 54.102 53.050 -0.073 0.000 0.901 24 N CB -0.961 nan 38.487 nan 0.000 0.976 24 N HN 0.678 nan 8.380 nan 0.000 0.444 25 H N -0.825 118.206 119.070 -0.064 0.000 2.652 25 H HA 0.618 5.175 4.556 0.001 0.000 0.274 25 H C 1.125 176.452 175.328 -0.003 0.000 1.021 25 H CA 0.663 56.690 56.048 -0.037 0.000 1.187 25 H CB -0.221 nan 29.762 nan 0.000 1.505 25 H HN 0.765 nan 8.280 nan 0.000 0.530 26 S N -1.091 114.612 115.700 0.005 0.000 2.632 26 S HA 0.359 4.829 4.470 0.001 0.000 0.289 26 S C 0.729 175.361 174.600 0.053 0.000 1.115 26 S CA 0.070 58.303 58.200 0.055 0.000 0.889 26 S CB 1.262 64.529 63.200 0.112 0.000 1.116 26 S HN 0.572 nan 8.310 nan 0.000 0.486 27 T N -2.062 112.541 114.554 0.081 0.000 3.278 27 T HA 0.210 4.561 4.350 0.001 0.000 0.251 27 T C 1.004 175.778 174.700 0.124 0.000 1.039 27 T CA 0.258 62.411 62.100 0.089 0.000 0.935 27 T CB -0.248 68.671 68.868 0.086 0.000 1.034 27 T HN 0.673 nan 8.240 nan 0.000 0.575 28 E N 2.619 122.888 120.200 0.116 0.000 2.037 28 E HA -0.284 4.066 4.350 0.001 0.000 0.214 28 E C 1.723 178.463 176.600 0.234 0.000 1.041 28 E CA 2.093 58.579 56.400 0.144 0.000 0.872 28 E CB -0.643 29.089 29.700 0.053 0.000 0.785 28 E HN 0.837 nan 8.360 nan 0.000 0.476 29 H N -1.711 117.411 119.070 0.087 0.000 2.524 29 H HA -0.030 4.526 4.556 0.001 0.000 0.282 29 H C 2.231 177.612 175.328 0.088 0.000 1.016 29 H CA 0.665 56.764 56.048 0.084 0.000 1.270 29 H CB 0.199 29.994 29.762 0.056 0.000 1.394 29 H HN 0.401 nan 8.280 nan 0.000 0.568 30 Q N 0.513 120.434 119.800 0.201 0.000 2.083 30 Q HA -0.131 4.209 4.340 0.001 0.000 0.198 30 Q C 2.453 178.536 176.000 0.139 0.000 0.969 30 Q CA 1.260 57.143 55.803 0.135 0.000 0.838 30 Q CB -1.269 27.529 28.738 0.100 0.000 0.900 30 Q HN 0.601 nan 8.270 nan 0.000 0.436 31 C N -0.011 119.393 119.300 0.172 0.000 2.432 31 C HA -0.077 4.383 4.460 0.001 0.000 0.277 31 C C 2.659 177.804 174.990 0.257 0.000 1.249 31 C CA 1.505 60.644 59.018 0.202 0.000 1.725 31 C CB -0.949 26.937 27.740 0.243 0.000 2.028 31 C HN 0.777 nan 8.230 nan 0.000 0.477 32 M N -0.031 119.753 119.600 0.307 0.000 2.159 32 M HA -0.152 4.328 4.480 0.001 0.000 0.263 32 M C 2.303 178.740 176.300 0.229 0.000 1.063 32 M CA 1.923 57.435 55.300 0.354 0.000 1.110 32 M CB -0.534 32.233 32.600 0.278 0.000 1.374 32 M HN 0.443 nan 8.290 nan 0.000 0.411 33 Q N 0.910 120.795 119.800 0.141 0.000 2.096 33 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 33 Q C 1.712 177.739 176.000 0.044 0.000 0.982 33 Q CA 2.023 57.870 55.803 0.073 0.000 0.850 33 Q CB -0.229 28.544 28.738 0.058 0.000 0.901 33 Q HN 0.546 nan 8.270 nan 0.000 0.422 34 E N -1.311 118.919 120.200 0.050 0.000 2.077 34 E HA -0.197 4.154 4.350 0.001 0.000 0.193 34 E C 1.737 178.301 176.600 -0.061 0.000 0.989 34 E CA 1.085 57.483 56.400 -0.005 0.000 0.800 34 E CB -0.317 29.386 29.700 0.006 0.000 0.746 34 E HN 0.470 nan 8.360 nan 0.000 0.452 35 F N 1.166 120.985 119.950 -0.218 0.000 2.134 35 F HA -0.223 4.304 4.527 0.000 0.000 0.299 35 F C 2.157 177.824 175.800 -0.223 0.000 1.097 35 F CA 1.428 59.199 58.000 -0.382 0.000 1.264 35 F CB -0.136 38.448 39.000 -0.694 0.000 1.001 35 F HN 0.035 nan 8.300 nan 0.000 0.479 36 M N 0.178 119.734 119.600 -0.073 0.000 2.080 36 M HA -0.229 4.252 4.480 0.001 0.000 0.260 36 M C 1.778 177.958 176.300 -0.201 0.000 1.068 36 M CA 1.811 57.041 55.300 -0.116 0.000 1.109 36 M CB -1.278 31.324 32.600 0.002 0.000 1.342 36 M HN 0.149 nan 8.290 nan 0.000 0.405 37 D N 0.104 120.413 120.400 -0.152 0.000 2.137 37 D HA -0.068 4.572 4.640 0.001 0.000 0.202 37 D C 2.114 178.303 176.300 -0.185 0.000 0.970 37 D CA 1.002 54.918 54.000 -0.139 0.000 0.837 37 D CB -0.067 40.681 40.800 -0.086 0.000 0.981 37 D HN 0.233 nan 8.370 nan 0.000 0.475 38 K N 0.371 120.636 120.400 -0.226 0.000 2.166 38 K HA 0.085 4.405 4.320 0.001 0.000 0.201 38 K C 1.745 178.143 176.600 -0.337 0.000 1.052 38 K CA 0.659 56.806 56.287 -0.233 0.000 0.969 38 K CB 0.337 32.726 32.500 -0.185 0.000 0.761 38 K HN 0.048 nan 8.250 nan 0.000 0.459 39 K N 0.462 120.518 120.400 -0.574 0.000 2.306 39 K HA 0.119 4.440 4.320 0.001 0.000 0.200 39 K C 2.061 178.217 176.600 -0.740 0.000 1.083 39 K CA -0.033 55.804 56.287 -0.750 0.000 0.959 39 K CB -0.685 31.105 32.500 -1.183 0.000 0.994 39 K HN -0.061 nan 8.250 nan 0.000 0.492 40 L N 2.830 123.537 121.223 -0.861 0.000 2.013 40 L HA -0.126 4.214 4.340 0.001 0.000 0.212 40 L C -1.093 175.593 176.870 -0.306 0.000 1.073 40 L CA 2.050 56.578 54.840 -0.520 0.000 0.753 40 L CB -1.346 40.496 42.059 -0.362 0.000 0.890 40 L HN 0.036 nan 8.230 nan 0.000 0.432 41 P HA -0.159 nan 4.420 nan 0.000 0.216 41 P C 1.587 178.795 177.300 -0.152 0.000 1.157 41 P CA 2.031 65.020 63.100 -0.185 0.000 0.880 41 P CB -0.424 31.175 31.700 -0.167 0.000 0.791 42 G N -0.940 107.768 108.800 -0.155 0.000 2.422 42 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 42 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 42 G C 1.489 176.357 174.900 -0.053 0.000 1.140 42 G CA 0.435 45.478 45.100 -0.094 0.000 0.775 42 G HN 0.246 nan 8.290 nan 0.000 0.545 43 I N 1.093 121.617 120.570 -0.075 0.000 2.353 43 I HA -0.013 4.158 4.170 0.001 0.000 0.248 43 I C 2.308 178.421 176.117 -0.008 0.000 1.119 43 I CA 0.906 62.213 61.300 0.012 0.000 1.417 43 I CB -0.048 37.986 38.000 0.058 0.000 1.078 43 I HN 0.282 nan 8.210 nan 0.000 0.421 44 I N -2.159 118.345 120.570 -0.110 0.000 3.861 44 I HA 0.321 4.492 4.170 0.001 0.000 0.329 44 I C 1.960 178.084 176.117 0.011 0.000 1.321 44 I CA 0.184 61.406 61.300 -0.130 0.000 1.126 44 I CB -0.519 37.287 38.000 -0.323 0.000 1.018 44 I HN -0.011 nan 8.210 nan 0.000 0.407 45 G N 1.646 110.445 108.800 -0.002 0.000 2.462 45 G HA2 -0.168 3.792 3.960 0.001 0.000 0.220 45 G HA3 -0.168 3.792 3.960 0.001 0.000 0.220 45 G C 1.743 176.705 174.900 0.102 0.000 1.121 45 G CA 0.386 45.488 45.100 0.002 0.000 0.758 45 G HN 0.463 nan 8.290 nan 0.000 0.559 46 R N -0.471 120.112 120.500 0.138 0.000 2.476 46 R HA 0.272 4.612 4.340 0.001 0.000 0.276 46 R C 2.278 178.667 176.300 0.150 0.000 0.941 46 R CA -0.007 56.195 56.100 0.170 0.000 1.088 46 R CB 0.137 30.494 30.300 0.095 0.000 1.216 46 R HN 0.568 nan 8.270 nan 0.000 0.533 47 I N -2.987 117.656 120.570 0.123 0.000 2.567 47 I HA 0.009 4.179 4.170 0.001 0.000 0.257 47 I C 1.452 177.491 176.117 -0.130 0.000 1.184 47 I CA 1.736 63.054 61.300 0.031 0.000 1.451 47 I CB -0.124 37.904 38.000 0.045 0.000 1.089 47 I HN -0.024 nan 8.210 nan 0.000 0.441 48 G N 0.282 108.844 108.800 -0.396 0.000 3.126 48 G HA2 0.069 4.029 3.960 0.001 0.000 0.224 48 G HA3 0.069 4.029 3.960 0.001 0.000 0.224 48 G C -0.165 174.484 174.900 -0.418 0.000 1.142 48 G CA -0.243 44.344 45.100 -0.855 0.000 0.759 48 G HN 0.257 nan 8.290 nan 0.000 0.550 49 D N 1.404 121.786 120.400 -0.030 0.000 2.493 49 D HA 0.275 4.915 4.640 0.001 0.000 0.240 49 D C 1.582 177.885 176.300 0.005 0.000 1.142 49 D CA 1.653 55.706 54.000 0.088 0.000 0.872 49 D CB 0.664 41.529 40.800 0.110 0.000 1.173 49 D HN 0.326 nan 8.370 nan 0.000 0.467 50 T N -1.398 113.166 114.554 0.017 0.000 6.386 50 T HA -0.287 4.063 4.350 0.001 0.000 0.278 50 T C 0.080 174.759 174.700 -0.034 0.000 2.163 50 T CA 1.165 63.263 62.100 -0.005 0.000 3.541 50 T CB -1.978 66.886 68.868 -0.006 0.000 1.383 50 T HN 0.527 nan 8.240 nan 0.000 1.186 51 K N 1.015 121.375 120.400 -0.067 0.000 2.207 51 K HA 0.674 4.995 4.320 0.001 0.000 0.255 51 K C 1.082 177.629 176.600 -0.089 0.000 0.941 51 K CA -0.214 56.016 56.287 -0.094 0.000 0.825 51 K CB 1.777 34.192 32.500 -0.141 0.000 1.119 51 K HN 0.230 nan 8.250 nan 0.000 0.430 52 S N 0.560 116.215 115.700 -0.074 0.000 2.556 52 S HA 0.056 4.526 4.470 0.001 0.000 0.216 52 S C 0.206 174.763 174.600 -0.073 0.000 0.970 52 S CA -0.152 58.013 58.200 -0.058 0.000 0.912 52 S CB 0.075 63.250 63.200 -0.042 0.000 0.790 52 S HN 0.650 nan 8.310 nan 0.000 0.504 53 E N 0.620 120.760 120.200 -0.101 0.000 2.291 53 E HA 0.442 4.792 4.350 0.001 0.000 0.276 53 E C -1.700 174.817 176.600 -0.138 0.000 0.896 53 E CA -0.565 55.769 56.400 -0.110 0.000 0.774 53 E CB 1.583 31.217 29.700 -0.110 0.000 1.227 53 E HN 0.328 nan 8.360 nan 0.000 0.413 54 I N 4.289 124.778 120.570 -0.135 0.000 2.312 54 I HA 0.282 4.452 4.170 0.001 0.000 0.290 54 I C -0.180 175.902 176.117 -0.059 0.000 1.008 54 I CA -0.590 60.632 61.300 -0.131 0.000 1.226 54 I CB 1.224 39.120 38.000 -0.173 0.000 1.371 54 I HN 0.206 nan 8.210 nan 0.000 0.468 55 K N 7.629 128.012 120.400 -0.028 0.000 2.253 55 K HA 0.596 4.917 4.320 0.001 0.000 0.277 55 K C -0.800 176.034 176.600 0.390 0.000 1.053 55 K CA -0.353 55.974 56.287 0.067 0.000 0.892 55 K CB 1.587 33.911 32.500 -0.294 0.000 1.102 55 K HN 0.502 nan 8.250 nan 0.000 0.469 56 I N 4.230 125.047 120.570 0.412 0.000 2.378 56 I HA 0.225 4.395 4.170 0.001 0.000 0.291 56 I C -0.924 175.262 176.117 0.116 0.000 0.992 56 I CA -1.150 60.346 61.300 0.327 0.000 1.154 56 I CB 1.380 39.533 38.000 0.254 0.000 1.315 56 I HN 0.320 nan 8.210 nan 0.000 0.448 57 L N 6.309 127.385 121.223 -0.245 0.000 2.294 57 L HA 0.419 4.760 4.340 0.001 0.000 0.283 57 L C -0.104 176.307 176.870 -0.765 0.000 1.015 57 L CA 0.178 54.557 54.840 -0.768 0.000 0.831 57 L CB 1.526 42.796 42.059 -1.315 0.000 1.217 57 L HN 0.538 nan 8.230 nan 0.000 0.420 58 S N 6.482 121.791 115.700 -0.651 0.000 2.420 58 S HA 0.578 5.048 4.470 0.001 0.000 0.313 58 S C -0.396 173.934 174.600 -0.451 0.000 1.079 58 S CA -0.769 57.016 58.200 -0.692 0.000 1.104 58 S CB 0.017 63.097 63.200 -0.201 0.000 0.969 58 S HN 0.460 nan 8.310 nan 0.000 0.471 59 I N 4.414 124.698 120.570 -0.478 0.000 2.315 59 I HA 0.367 4.538 4.170 0.001 0.000 0.291 59 I C 1.380 177.407 176.117 -0.149 0.000 1.006 59 I CA 0.049 61.129 61.300 -0.367 0.000 1.265 59 I CB 0.107 37.780 38.000 -0.546 0.000 1.387 59 I HN 0.977 nan 8.210 nan 0.000 0.475 60 G N 4.753 113.520 108.800 -0.054 0.000 2.225 60 G HA2 -0.234 3.727 3.960 0.001 0.000 0.264 60 G HA3 -0.234 3.727 3.960 0.001 0.000 0.264 60 G C 1.045 176.003 174.900 0.096 0.000 1.060 60 G CA 0.288 45.411 45.100 0.038 0.000 0.833 60 G HN 0.971 nan 8.290 nan 0.000 0.498 61 G N -0.355 108.530 108.800 0.141 0.000 2.501 61 G HA2 0.360 4.320 3.960 0.001 0.000 0.220 61 G HA3 0.360 4.320 3.960 0.001 0.000 0.220 61 G C 2.000 177.015 174.900 0.190 0.000 1.114 61 G CA 1.587 46.832 45.100 0.241 0.000 0.757 61 G HN 2.210 nan 8.290 nan 0.000 0.559 62 G N -0.012 108.897 108.800 0.182 0.000 2.583 62 G HA2 -0.009 3.951 3.960 0.001 0.000 0.292 62 G HA3 -0.009 3.951 3.960 0.001 0.000 0.292 62 G C 1.355 176.325 174.900 0.116 0.000 1.203 62 G CA 1.521 46.693 45.100 0.121 0.000 0.987 62 G HN 1.318 nan 8.290 nan 0.000 0.554 63 A N 0.017 122.836 122.820 -0.003 0.000 2.208 63 A HA 0.541 4.861 4.320 0.001 0.000 0.209 63 A C 2.682 180.034 177.584 -0.387 0.000 1.161 63 A CA 1.925 53.921 52.037 -0.069 0.000 0.782 63 A CB -0.654 18.327 19.000 -0.032 0.000 0.816 63 A HN 2.937 nan 8.150 nan 0.000 0.477 64 G N -0.508 107.905 108.800 -0.645 0.000 2.175 64 G HA2 -0.338 3.623 3.960 0.001 0.000 0.244 64 G HA3 -0.338 3.623 3.960 0.001 0.000 0.244 64 G C 0.880 175.532 174.900 -0.412 0.000 0.982 64 G CA 0.900 45.349 45.100 -1.084 0.000 0.641 64 G HN 0.575 nan 8.290 nan 0.000 0.527 65 E N 0.049 120.117 120.200 -0.222 0.000 2.033 65 E HA -0.153 4.198 4.350 0.001 0.000 0.199 65 E C 2.445 178.961 176.600 -0.140 0.000 1.011 65 E CA 1.528 57.849 56.400 -0.132 0.000 0.815 65 E CB -0.185 29.468 29.700 -0.078 0.000 0.755 65 E HN 0.453 nan 8.360 nan 0.000 0.451 66 I N 1.852 122.315 120.570 -0.180 0.000 2.286 66 I HA -0.222 3.949 4.170 0.001 0.000 0.248 66 I C 1.905 177.984 176.117 -0.064 0.000 1.115 66 I CA 1.304 62.511 61.300 -0.154 0.000 1.392 66 I CB -1.305 36.601 38.000 -0.156 0.000 1.065 66 I HN 0.151 nan 8.210 nan 0.000 0.418 67 D N 0.947 121.336 120.400 -0.019 0.000 2.123 67 D HA -0.164 4.476 4.640 0.001 0.000 0.196 67 D C 2.406 178.804 176.300 0.163 0.000 0.992 67 D CA 1.056 55.133 54.000 0.129 0.000 0.833 67 D CB -0.267 40.690 40.800 0.261 0.000 0.954 67 D HN 0.271 nan 8.370 nan 0.000 0.455 68 L N 0.300 121.593 121.223 0.118 0.000 2.201 68 L HA -0.138 4.202 4.340 0.001 0.000 0.212 68 L C 2.357 179.282 176.870 0.092 0.000 1.105 68 L CA 0.760 55.694 54.840 0.156 0.000 0.775 68 L CB -0.331 41.803 42.059 0.123 0.000 0.913 68 L HN 0.041 nan 8.230 nan 0.000 0.440 69 Q N 0.181 120.003 119.800 0.037 0.000 2.079 69 Q HA -0.111 4.230 4.340 0.001 0.000 0.200 69 Q C 2.322 178.337 176.000 0.025 0.000 0.974 69 Q CA 1.470 57.282 55.803 0.016 0.000 0.840 69 Q CB -0.138 28.591 28.738 -0.015 0.000 0.898 69 Q HN 0.547 nan 8.270 nan 0.000 0.430 70 I N 0.480 121.073 120.570 0.037 0.000 2.226 70 I HA -0.281 3.889 4.170 0.001 0.000 0.245 70 I C 2.275 178.427 176.117 0.060 0.000 1.100 70 I CA 0.828 62.157 61.300 0.047 0.000 1.374 70 I CB -0.281 37.769 38.000 0.084 0.000 1.057 70 I HN 0.133 nan 8.210 nan 0.000 0.413 71 L N 0.417 121.703 121.223 0.105 0.000 2.046 71 L HA -0.230 4.111 4.340 0.001 0.000 0.208 71 L C 2.860 179.768 176.870 0.064 0.000 1.077 71 L CA 1.802 56.701 54.840 0.098 0.000 0.747 71 L CB -0.641 41.502 42.059 0.140 0.000 0.896 71 L HN 0.391 nan 8.230 nan 0.000 0.432 72 S N -0.558 115.176 115.700 0.058 0.000 2.382 72 S HA -0.175 4.295 4.470 0.001 0.000 0.228 72 S C 1.997 176.602 174.600 0.008 0.000 1.027 72 S CA 0.792 59.014 58.200 0.036 0.000 0.991 72 S CB -0.190 63.028 63.200 0.030 0.000 0.823 72 S HN 0.277 nan 8.310 nan 0.000 0.469 73 K N 1.133 121.526 120.400 -0.011 0.000 2.103 73 K HA 0.169 4.490 4.320 0.001 0.000 0.204 73 K C 2.276 178.855 176.600 -0.035 0.000 1.052 73 K CA 1.028 57.287 56.287 -0.046 0.000 0.945 73 K CB -1.134 31.316 32.500 -0.083 0.000 0.722 73 K HN 0.411 nan 8.250 nan 0.000 0.443 74 V N 2.032 121.941 119.914 -0.008 0.000 2.358 74 V HA -0.217 3.904 4.120 0.001 0.000 0.246 74 V C 2.399 178.560 176.094 0.112 0.000 1.047 74 V CA 1.578 63.911 62.300 0.055 0.000 1.035 74 V CB -0.487 31.360 31.823 0.039 0.000 0.658 74 V HN 0.350 nan 8.190 nan 0.000 0.452 75 Q N -0.141 119.697 119.800 0.064 0.000 2.167 75 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 75 Q C 2.443 178.460 176.000 0.028 0.000 0.970 75 Q CA 1.561 57.402 55.803 0.063 0.000 0.855 75 Q CB -0.371 28.395 28.738 0.046 0.000 0.911 75 Q HN 0.673 nan 8.270 nan 0.000 0.438 76 A N 1.080 123.896 122.820 -0.006 0.000 1.902 76 A HA -0.269 4.051 4.320 0.001 0.000 0.217 76 A C 2.050 179.575 177.584 -0.099 0.000 1.181 76 A CA 1.801 53.811 52.037 -0.044 0.000 0.623 76 A CB -0.462 18.506 19.000 -0.053 0.000 0.818 76 A HN 0.275 nan 8.150 nan 0.000 0.443 77 Q N -1.476 118.239 119.800 -0.143 0.000 2.187 77 Q HA -0.051 4.289 4.340 0.001 0.000 0.199 77 Q C -0.324 175.320 176.000 -0.592 0.000 0.957 77 Q CA 1.251 56.837 55.803 -0.362 0.000 0.857 77 Q CB -0.240 28.254 28.738 -0.408 0.000 0.929 77 Q HN 0.681 nan 8.270 nan 0.000 0.453 78 Y N 1.715 121.993 120.300 -0.036 0.000 2.638 78 Y HA 0.385 4.935 4.550 0.000 0.000 0.367 78 Y C -2.158 173.729 175.900 -0.022 0.000 1.001 78 Y CA -2.918 55.165 58.100 -0.028 0.000 1.133 78 Y CB 0.730 39.172 38.460 -0.029 0.000 1.199 78 Y HN 0.128 nan 8.280 nan 0.000 0.642 79 P HA 0.010 nan 4.420 nan 0.000 0.262 79 P C 1.029 178.358 177.300 0.049 0.000 1.182 79 P CA 1.522 64.642 63.100 0.033 0.000 0.761 79 P CB 1.320 33.020 31.700 -0.000 0.000 0.795 80 G N 1.826 110.651 108.800 0.042 0.000 2.212 80 G HA2 -0.237 3.723 3.960 0.001 0.000 0.266 80 G HA3 -0.237 3.723 3.960 0.001 0.000 0.266 80 G C 0.071 174.991 174.900 0.034 0.000 0.978 80 G CA 0.090 45.210 45.100 0.034 0.000 0.632 80 G HN 0.559 nan 8.290 nan 0.000 0.537 81 V N 1.581 121.526 119.914 0.052 0.000 2.530 81 V HA 0.408 4.528 4.120 0.001 0.000 0.282 81 V C 1.578 177.671 176.094 -0.002 0.000 1.048 81 V CA -0.381 61.935 62.300 0.027 0.000 0.997 81 V CB 1.100 32.946 31.823 0.038 0.000 0.987 81 V HN 0.640 nan 8.190 nan 0.000 0.477 82 C N 7.509 126.795 119.300 -0.023 0.000 2.634 82 C HA 0.373 4.833 4.460 0.001 0.000 0.418 82 C C 0.154 175.107 174.990 -0.062 0.000 1.373 82 C CA -0.355 58.640 59.018 -0.038 0.000 1.756 82 C CB -1.558 26.157 27.740 -0.042 0.000 2.589 82 C HN 0.738 nan 8.230 nan 0.000 0.602 83 I N 5.950 126.475 120.570 -0.075 0.000 2.389 83 I HA 0.273 4.444 4.170 0.001 0.000 0.288 83 I C -0.332 175.698 176.117 -0.145 0.000 0.999 83 I CA -0.171 61.071 61.300 -0.097 0.000 1.129 83 I CB 1.307 39.253 38.000 -0.090 0.000 1.288 83 I HN 0.671 nan 8.210 nan 0.000 0.444 84 N N 5.151 123.785 118.700 -0.109 0.000 2.485 84 N HA 0.163 4.903 4.740 0.001 0.000 0.243 84 N C -0.819 174.655 175.510 -0.060 0.000 0.987 84 N CA -0.310 52.675 53.050 -0.109 0.000 0.940 84 N CB 0.551 38.992 38.487 -0.075 0.000 1.122 84 N HN 0.506 nan 8.380 nan 0.000 0.509 85 N N 2.151 120.699 118.700 -0.252 0.000 2.609 85 N HA 0.157 4.897 4.740 0.001 0.000 0.234 85 N C -1.171 174.180 175.510 -0.266 0.000 1.001 85 N CA -0.389 52.516 53.050 -0.242 0.000 0.926 85 N CB 0.553 38.756 38.487 -0.473 0.000 1.130 85 N HN 0.454 nan 8.380 nan 0.000 0.510 86 E N 1.359 121.497 120.200 -0.104 0.000 2.231 86 E HA 0.386 4.737 4.350 0.001 0.000 0.277 86 E C -0.797 175.616 176.600 -0.312 0.000 0.999 86 E CA -0.891 55.390 56.400 -0.199 0.000 0.827 86 E CB 1.960 31.738 29.700 0.128 0.000 1.101 86 E HN 0.182 nan 8.360 nan 0.000 0.393 87 V N 2.937 122.619 119.914 -0.385 0.000 2.487 87 V HA 0.213 4.333 4.120 0.001 0.000 0.298 87 V C -0.344 175.686 176.094 -0.107 0.000 1.028 87 V CA -0.877 61.281 62.300 -0.236 0.000 0.860 87 V CB 1.810 33.522 31.823 -0.185 0.000 0.991 87 V HN 0.405 nan 8.190 nan 0.000 0.427 88 V N 4.069 123.902 119.914 -0.136 0.000 2.304 88 V HA 0.533 4.653 4.120 0.001 0.000 0.269 88 V C -0.234 175.867 176.094 0.012 0.000 1.036 88 V CA -0.206 62.047 62.300 -0.079 0.000 0.840 88 V CB 1.027 32.676 31.823 -0.291 0.000 1.036 88 V HN 0.960 nan 8.190 nan 0.000 0.466 89 E N 8.302 128.561 120.200 0.100 0.000 2.302 89 E HA 0.428 4.778 4.350 0.001 0.000 0.263 89 E C -2.190 174.470 176.600 0.100 0.000 0.897 89 E CA -1.813 54.654 56.400 0.112 0.000 0.809 89 E CB 2.484 32.296 29.700 0.186 0.000 1.270 89 E HN 0.263 nan 8.360 nan 0.000 0.410 90 P HA -0.053 nan 4.420 nan 0.000 0.226 90 P C 0.238 177.560 177.300 0.036 0.000 1.153 90 P CA 0.257 63.390 63.100 0.055 0.000 0.777 90 P CB 0.442 32.167 31.700 0.040 0.000 0.794 91 S N -0.401 115.316 115.700 0.028 0.000 2.439 91 S HA 0.453 4.924 4.470 0.001 0.000 0.282 91 S C 1.444 176.050 174.600 0.011 0.000 1.170 91 S CA -0.200 58.006 58.200 0.010 0.000 1.054 91 S CB 0.289 63.487 63.200 -0.003 0.000 0.956 91 S HN 0.102 nan 8.310 nan 0.000 0.490 92 A N 4.527 127.346 122.820 -0.002 0.000 1.972 92 A HA 0.056 4.377 4.320 0.001 0.000 0.219 92 A C 2.163 179.723 177.584 -0.040 0.000 1.169 92 A CA 1.775 53.800 52.037 -0.020 0.000 0.635 92 A CB -1.358 17.631 19.000 -0.018 0.000 0.810 92 A HN 1.021 nan 8.150 nan 0.000 0.446 93 E N -0.521 119.663 120.200 -0.027 0.000 2.072 93 E HA -0.234 4.117 4.350 0.001 0.000 0.191 93 E C 2.022 178.605 176.600 -0.028 0.000 0.985 93 E CA 1.459 57.840 56.400 -0.031 0.000 0.801 93 E CB -0.686 29.000 29.700 -0.022 0.000 0.750 93 E HN 0.685 nan 8.360 nan 0.000 0.452 94 Q N -0.292 119.505 119.800 -0.006 0.000 2.050 94 Q HA -0.043 4.297 4.340 0.001 0.000 0.202 94 Q C 2.535 178.556 176.000 0.035 0.000 0.980 94 Q CA 1.419 57.238 55.803 0.027 0.000 0.840 94 Q CB -0.286 28.488 28.738 0.059 0.000 0.898 94 Q HN 0.683 nan 8.270 nan 0.000 0.424 95 I N 0.766 121.326 120.570 -0.016 0.000 2.208 95 I HA -0.295 3.875 4.170 0.001 0.000 0.245 95 I C 2.417 178.330 176.117 -0.339 0.000 1.097 95 I CA 1.080 62.263 61.300 -0.196 0.000 1.363 95 I CB -0.486 37.379 38.000 -0.224 0.000 1.051 95 I HN 0.082 nan 8.210 nan 0.000 0.413 96 A N 1.118 123.810 122.820 -0.213 0.000 1.883 96 A HA -0.246 4.074 4.320 0.001 0.000 0.217 96 A C 2.309 179.797 177.584 -0.160 0.000 1.186 96 A CA 1.858 53.773 52.037 -0.204 0.000 0.624 96 A CB -0.495 18.431 19.000 -0.123 0.000 0.822 96 A HN 0.365 nan 8.150 nan 0.000 0.444 97 K N -1.799 118.551 120.400 -0.084 0.000 2.097 97 K HA -0.126 4.194 4.320 0.001 0.000 0.205 97 K C 1.982 178.580 176.600 -0.003 0.000 1.050 97 K CA 1.505 57.767 56.287 -0.042 0.000 0.938 97 K CB -0.357 32.132 32.500 -0.019 0.000 0.718 97 K HN 0.695 nan 8.250 nan 0.000 0.442 98 Y N 2.090 122.299 120.300 -0.152 0.000 2.145 98 Y HA -0.265 4.285 4.550 0.001 0.000 0.286 98 Y C 2.068 177.848 175.900 -0.199 0.000 1.145 98 Y CA 1.301 59.349 58.100 -0.087 0.000 1.148 98 Y CB 0.218 38.694 38.460 0.027 0.000 0.981 98 Y HN -0.047 nan 8.280 nan 0.000 0.507 99 K N 0.205 120.417 120.400 -0.314 0.000 2.063 99 K HA -0.211 4.109 4.320 0.001 0.000 0.208 99 K C 1.786 178.283 176.600 -0.172 0.000 1.048 99 K CA 1.920 57.926 56.287 -0.468 0.000 0.928 99 K CB -0.200 31.878 32.500 -0.702 0.000 0.713 99 K HN 0.505 nan 8.250 nan 0.000 0.442 100 E N 1.027 121.151 120.200 -0.125 0.000 2.110 100 E HA -0.185 4.166 4.350 0.001 0.000 0.193 100 E C 2.127 178.709 176.600 -0.031 0.000 0.988 100 E CA 0.711 57.069 56.400 -0.069 0.000 0.804 100 E CB -0.107 29.558 29.700 -0.058 0.000 0.745 100 E HN 0.268 nan 8.360 nan 0.000 0.458 101 L N 0.872 122.091 121.223 -0.007 0.000 1.994 101 L HA -0.186 4.155 4.340 0.001 0.000 0.208 101 L C 2.451 179.329 176.870 0.015 0.000 1.071 101 L CA 1.069 55.915 54.840 0.010 0.000 0.745 101 L CB -0.192 41.874 42.059 0.012 0.000 0.892 101 L HN 0.037 nan 8.230 nan 0.000 0.431 102 V N 0.302 120.225 119.914 0.015 0.000 2.332 102 V HA -0.334 3.787 4.120 0.001 0.000 0.248 102 V C 2.792 178.876 176.094 -0.018 0.000 1.055 102 V CA 1.825 64.091 62.300 -0.056 0.000 1.038 102 V CB -1.021 30.648 31.823 -0.256 0.000 0.651 102 V HN 0.601 nan 8.190 nan 0.000 0.450 103 A N -0.665 122.145 122.820 -0.016 0.000 1.972 103 A HA -0.246 4.075 4.320 0.001 0.000 0.219 103 A C 2.280 179.870 177.584 0.011 0.000 1.169 103 A CA 1.971 54.008 52.037 0.001 0.000 0.635 103 A CB -0.409 18.582 19.000 -0.014 0.000 0.810 103 A HN 0.564 nan 8.150 nan 0.000 0.446 104 K N -1.170 119.235 120.400 0.008 0.000 2.228 104 K HA 0.069 4.389 4.320 0.001 0.000 0.202 104 K C -0.413 176.201 176.600 0.024 0.000 1.051 104 K CA 0.137 56.432 56.287 0.013 0.000 0.960 104 K CB -0.088 32.417 32.500 0.008 0.000 0.743 104 K HN 0.351 nan 8.250 nan 0.000 0.458 105 I N 1.783 122.373 120.570 0.034 0.000 2.452 105 I HA -0.046 4.124 4.170 0.001 0.000 0.287 105 I C 0.070 176.221 176.117 0.056 0.000 1.079 105 I CA 0.508 61.837 61.300 0.048 0.000 1.387 105 I CB 1.010 39.051 38.000 0.069 0.000 1.404 105 I HN -0.086 nan 8.210 nan 0.000 0.522 106 S N 5.101 120.830 115.700 0.048 0.000 2.601 106 S HA 0.752 5.222 4.470 0.001 0.000 0.271 106 S C 0.691 175.325 174.600 0.057 0.000 1.305 106 S CA 0.377 58.606 58.200 0.047 0.000 1.022 106 S CB 0.833 64.054 63.200 0.035 0.000 0.940 106 S HN 1.023 nan 8.310 nan 0.000 0.525 107 N N -0.100 118.634 118.700 0.058 0.000 1.905 107 N HA -0.110 4.631 4.740 0.001 0.000 0.218 107 N C 0.412 175.972 175.510 0.083 0.000 0.909 107 N CA -0.060 53.027 53.050 0.062 0.000 1.182 107 N CB -1.803 nan 38.487 nan 0.000 1.603 107 N HN 0.955 nan 8.380 nan 0.000 0.436 108 L N -2.028 119.251 121.223 0.093 0.000 6.453 108 L HA 0.016 4.357 4.340 0.001 0.000 0.053 108 L C 2.302 179.226 176.870 0.090 0.000 2.386 108 L CA 4.393 59.305 54.840 0.119 0.000 1.514 108 L CB -1.892 40.281 42.059 0.190 0.000 2.896 108 L HN 3.003 nan 8.230 nan 0.000 1.076 109 E N -1.749 118.513 120.200 0.103 0.000 4.666 109 E HA -0.276 4.074 4.350 0.001 0.000 0.159 109 E C 0.773 177.404 176.600 0.053 0.000 1.083 109 E CA 1.419 57.864 56.400 0.074 0.000 2.496 109 E CB -1.859 nan 29.700 nan 0.000 1.689 109 E HN 0.762 nan 8.360 nan 0.000 0.531 110 N N 0.823 119.547 118.700 0.040 0.000 2.362 110 N HA 0.349 5.090 4.740 0.001 0.000 0.211 110 N C -0.304 175.197 175.510 -0.015 0.000 1.170 110 N CA 1.094 54.153 53.050 0.015 0.000 0.828 110 N CB 1.027 39.524 38.487 0.017 0.000 1.034 110 N HN 0.601 nan 8.380 nan 0.000 0.475 111 V N 0.380 120.286 119.914 -0.015 0.000 2.577 111 V HA 0.530 4.650 4.120 0.001 0.000 0.303 111 V C 0.189 176.200 176.094 -0.139 0.000 1.042 111 V CA -1.049 61.173 62.300 -0.131 0.000 0.872 111 V CB 1.577 33.292 31.823 -0.181 0.000 0.998 111 V HN 0.131 nan 8.190 nan 0.000 0.423 112 K N 3.664 123.922 120.400 -0.237 0.000 2.244 112 K HA 0.855 5.175 4.320 0.001 0.000 0.260 112 K C -1.189 175.196 176.600 -0.358 0.000 0.951 112 K CA -0.375 55.823 56.287 -0.148 0.000 0.826 112 K CB 1.208 33.657 32.500 -0.085 0.000 1.108 112 K HN 0.477 nan 8.250 nan 0.000 0.433 113 F N 0.686 120.496 119.950 -0.233 0.000 2.458 113 F HA 0.736 5.263 4.527 0.001 0.000 0.330 113 F C 0.688 176.102 175.800 -0.642 0.000 1.082 113 F CA -0.834 56.813 58.000 -0.589 0.000 0.995 113 F CB 2.648 41.065 39.000 -0.972 0.000 1.170 113 F HN 0.647 nan 8.300 nan 0.000 0.478 114 A N 2.819 125.241 122.820 -0.663 0.000 2.437 114 A HA 0.574 4.894 4.320 0.001 0.000 0.293 114 A C -1.936 175.206 177.584 -0.737 0.000 1.038 114 A CA -0.592 51.155 52.037 -0.483 0.000 0.708 114 A CB 0.950 19.786 19.000 -0.273 0.000 1.251 114 A HN 0.739 nan 8.150 nan 0.000 0.409 115 W N 3.148 124.245 121.300 -0.339 0.000 2.417 115 W HA 0.369 5.029 4.660 0.001 0.000 0.315 115 W C -0.688 175.639 176.519 -0.320 0.000 1.045 115 W CA -0.320 56.826 57.345 -0.332 0.000 1.221 115 W CB 1.264 30.593 29.460 -0.219 0.000 1.309 115 W HN 0.649 nan 8.180 nan 0.000 0.453 116 H N 2.525 121.698 119.070 0.173 0.000 2.623 116 H HA 0.122 4.678 4.556 0.001 0.000 0.299 116 H C 0.091 175.500 175.328 0.135 0.000 1.052 116 H CA -0.470 55.669 56.048 0.151 0.000 1.231 116 H CB 1.395 31.245 29.762 0.147 0.000 1.389 116 H HN 0.180 nan 8.280 nan 0.000 0.469 117 K N 4.647 125.178 120.400 0.219 0.000 2.083 117 K HA 0.038 4.358 4.320 0.001 0.000 0.246 117 K C -0.168 176.514 176.600 0.137 0.000 1.160 117 K CA 0.110 56.485 56.287 0.146 0.000 1.060 117 K CB 0.038 32.597 32.500 0.099 0.000 1.417 117 K HN 0.829 nan 8.250 nan 0.000 0.329 118 E N 0.583 120.868 120.200 0.141 0.000 2.432 118 E HA 0.136 4.486 4.350 0.001 0.000 0.279 118 E C -1.087 175.580 176.600 0.112 0.000 1.099 118 E CA -1.044 55.429 56.400 0.123 0.000 0.859 118 E CB 0.525 30.315 29.700 0.150 0.000 1.402 118 E HN 0.256 nan 8.360 nan 0.000 0.451 119 T N -1.614 113.001 114.554 0.101 0.000 2.881 119 T HA 0.258 4.609 4.350 0.001 0.000 0.278 119 T C 1.343 176.127 174.700 0.139 0.000 0.982 119 T CA 0.009 62.166 62.100 0.095 0.000 0.989 119 T CB 1.279 70.192 68.868 0.076 0.000 1.058 119 T HN 0.655 nan 8.240 nan 0.000 0.529 120 S N 0.327 116.109 115.700 0.137 0.000 2.382 120 S HA -0.164 4.306 4.470 0.001 0.000 0.228 120 S C 2.258 177.023 174.600 0.276 0.000 1.027 120 S CA 1.388 59.742 58.200 0.257 0.000 0.991 120 S CB -1.171 62.158 63.200 0.214 0.000 0.823 120 S HN 0.760 nan 8.310 nan 0.000 0.469 121 S N 1.733 117.516 115.700 0.138 0.000 2.368 121 S HA -0.151 4.319 4.470 0.001 0.000 0.225 121 S C 1.895 176.492 174.600 -0.005 0.000 1.030 121 S CA 1.450 59.671 58.200 0.035 0.000 0.999 121 S CB -0.550 62.660 63.200 0.017 0.000 0.844 121 S HN 0.735 nan 8.310 nan 0.000 0.459 122 E N -0.771 119.457 120.200 0.047 0.000 2.072 122 E HA -0.140 4.210 4.350 0.001 0.000 0.191 122 E C 1.851 178.470 176.600 0.032 0.000 0.985 122 E CA 1.337 57.754 56.400 0.028 0.000 0.801 122 E CB -0.325 29.410 29.700 0.058 0.000 0.750 122 E HN 0.724 nan 8.360 nan 0.000 0.452 123 Y N 1.979 122.275 120.300 -0.006 0.000 2.145 123 Y HA -0.293 4.258 4.550 0.000 0.000 0.286 123 Y C 2.471 178.332 175.900 -0.066 0.000 1.145 123 Y CA 2.106 60.207 58.100 0.001 0.000 1.148 123 Y CB -0.157 38.365 38.460 0.104 0.000 0.981 123 Y HN -0.022 nan 8.280 nan 0.000 0.507 124 Q N -0.732 118.971 119.800 -0.162 0.000 2.061 124 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 124 Q C 2.596 178.239 176.000 -0.595 0.000 0.984 124 Q CA 2.153 57.505 55.803 -0.751 0.000 0.846 124 Q CB -0.469 27.663 28.738 -1.011 0.000 0.902 124 Q HN 0.493 nan 8.270 nan 0.000 0.421 125 S N -0.068 115.420 115.700 -0.353 0.000 2.359 125 S HA -0.236 4.234 4.470 0.001 0.000 0.224 125 S C 2.001 176.477 174.600 -0.207 0.000 1.035 125 S CA 1.625 59.679 58.200 -0.243 0.000 1.018 125 S CB -0.322 62.788 63.200 -0.149 0.000 0.876 125 S HN 0.462 nan 8.310 nan 0.000 0.448 126 R N -0.243 120.137 120.500 -0.200 0.000 2.091 126 R HA -0.042 4.299 4.340 0.001 0.000 0.238 126 R C 2.354 178.531 176.300 -0.205 0.000 1.136 126 R CA 1.810 57.803 56.100 -0.177 0.000 0.959 126 R CB -0.234 29.965 30.300 -0.169 0.000 0.856 126 R HN 0.396 nan 8.270 nan 0.000 0.437 127 M N 0.346 119.766 119.600 -0.299 0.000 2.229 127 M HA -0.122 4.359 4.480 0.001 0.000 0.264 127 M C 2.178 178.425 176.300 -0.089 0.000 1.063 127 M CA 1.311 56.487 55.300 -0.206 0.000 1.114 127 M CB -0.633 31.856 32.600 -0.184 0.000 1.387 127 M HN 0.240 nan 8.290 nan 0.000 0.420 128 L N -0.327 120.828 121.223 -0.114 0.000 2.131 128 L HA -0.195 4.146 4.340 0.001 0.000 0.210 128 L C 2.486 179.324 176.870 -0.054 0.000 1.092 128 L CA 0.732 55.533 54.840 -0.065 0.000 0.759 128 L CB -0.600 41.394 42.059 -0.109 0.000 0.903 128 L HN 0.277 nan 8.230 nan 0.000 0.435 129 E N 0.883 121.042 120.200 -0.070 0.000 2.037 129 E HA -0.335 4.015 4.350 0.001 0.000 0.214 129 E C 2.436 179.015 176.600 -0.035 0.000 1.041 129 E CA 2.258 58.627 56.400 -0.052 0.000 0.872 129 E CB -0.585 29.082 29.700 -0.055 0.000 0.785 129 E HN 0.478 nan 8.360 nan 0.000 0.476 130 K N 0.777 121.157 120.400 -0.034 0.000 2.242 130 K HA -0.251 4.069 4.320 0.001 0.000 0.206 130 K C 1.886 178.476 176.600 -0.018 0.000 1.045 130 K CA 4.225 60.498 56.287 -0.023 0.000 0.930 130 K CB -1.354 nan 32.500 nan 0.000 0.726 130 K HN 0.476 nan 8.250 nan 0.000 0.462 131 K N -3.552 116.839 120.400 -0.016 0.000 3.548 131 K HA -0.045 4.276 4.320 0.001 0.000 0.296 131 K C 0.553 177.149 176.600 -0.007 0.000 1.324 131 K CA 2.587 58.868 56.287 -0.010 0.000 0.976 131 K CB -2.744 nan 32.500 nan 0.000 1.294 131 K HN 2.074 nan 8.250 nan 0.000 0.464 132 E N -0.873 119.322 120.200 -0.009 0.000 2.176 132 E HA 0.887 5.237 4.350 0.001 0.000 0.267 132 E C 0.017 176.614 176.600 -0.005 0.000 0.893 132 E CA -0.046 56.348 56.400 -0.011 0.000 0.761 132 E CB 1.134 nan 29.700 nan 0.000 1.133 132 E HN 2.015 nan 8.360 nan 0.000 0.409 133 L N 2.492 123.711 121.223 -0.006 0.000 2.280 133 L HA 0.727 5.068 4.340 0.001 0.000 0.287 133 L C 0.535 177.395 176.870 -0.017 0.000 1.023 133 L CA -1.148 53.693 54.840 0.002 0.000 0.819 133 L CB 0.337 nan 42.059 nan 0.000 1.212 133 L HN 0.820 nan 8.230 nan 0.000 0.420 134 Q N 1.978 121.777 119.800 -0.002 0.000 2.340 134 Q HA 0.633 4.974 4.340 0.001 0.000 0.249 134 Q C -0.776 175.158 176.000 -0.111 0.000 0.957 134 Q CA -0.654 55.093 55.803 -0.093 0.000 0.882 134 Q CB 1.317 29.972 28.738 -0.139 0.000 1.235 134 Q HN 0.630 nan 8.270 nan 0.000 0.439 135 K N 1.395 121.657 120.400 -0.231 0.000 2.095 135 K HA 0.441 4.762 4.320 0.001 0.000 0.252 135 K C -1.105 175.247 176.600 -0.413 0.000 0.977 135 K CA -0.344 55.847 56.287 -0.161 0.000 0.900 135 K CB 0.949 33.385 32.500 -0.108 0.000 1.060 135 K HN 0.655 nan 8.250 nan 0.000 0.449 136 W N -0.152 121.133 121.300 -0.024 0.000 2.882 136 W HA 0.321 4.981 4.660 0.000 0.000 0.345 136 W C 0.748 177.273 176.519 0.009 0.000 1.125 136 W CA -0.577 56.767 57.345 -0.002 0.000 1.167 136 W CB 1.110 30.577 29.460 0.010 0.000 1.431 136 W HN 0.522 nan 8.180 nan 0.000 0.543 137 D N 0.405 120.956 120.400 0.251 0.000 2.338 137 D HA 0.058 4.699 4.640 0.001 0.000 0.208 137 D C -0.477 176.023 176.300 0.333 0.000 0.997 137 D CA 0.952 55.066 54.000 0.190 0.000 0.880 137 D CB 0.759 41.608 40.800 0.081 0.000 0.980 137 D HN 0.020 nan 8.370 nan 0.000 0.509 138 F N 1.112 121.161 119.950 0.165 0.000 2.588 138 F HA 0.417 4.944 4.527 0.000 0.000 0.318 138 F C -1.709 174.154 175.800 0.104 0.000 1.155 138 F CA -1.030 57.057 58.000 0.145 0.000 0.967 138 F CB 1.265 40.357 39.000 0.153 0.000 1.236 138 F HN -0.329 nan 8.300 nan 0.000 0.455 139 I N 5.917 126.215 120.570 -0.453 0.000 2.498 139 I HA 0.394 4.565 4.170 0.001 0.000 0.290 139 I C -1.350 174.355 176.117 -0.687 0.000 1.032 139 I CA -0.782 60.205 61.300 -0.522 0.000 1.073 139 I CB 2.204 40.017 38.000 -0.311 0.000 1.251 139 I HN 0.696 nan 8.210 nan 0.000 0.426 140 H N 4.195 122.919 119.070 -0.578 0.000 2.851 140 H HA 0.748 5.304 4.556 0.001 0.000 0.372 140 H C -1.391 173.748 175.328 -0.315 0.000 1.158 140 H CA -1.363 54.416 56.048 -0.447 0.000 1.159 140 H CB 1.605 31.144 29.762 -0.373 0.000 1.757 140 H HN 0.443 nan 8.280 nan 0.000 0.546 141 M N 3.739 123.286 119.600 -0.088 0.000 1.960 141 M HA 0.351 4.831 4.480 0.001 0.000 0.271 141 M C -1.317 174.949 176.300 -0.057 0.000 0.862 141 M CA -0.186 55.042 55.300 -0.120 0.000 0.854 141 M CB 1.154 33.629 32.600 -0.208 0.000 1.575 141 M HN 0.486 nan 8.290 nan 0.000 0.375 142 I N 3.648 124.234 120.570 0.027 0.000 2.304 142 I HA 0.164 4.334 4.170 0.001 0.000 0.291 142 I C 0.485 176.622 176.117 0.034 0.000 1.018 142 I CA -0.391 60.911 61.300 0.004 0.000 1.260 142 I CB 1.009 39.027 38.000 0.030 0.000 1.390 142 I HN 0.681 nan 8.210 nan 0.000 0.475 143 Q N 5.430 125.228 119.800 -0.003 0.000 2.453 143 Q HA -0.227 4.113 4.340 0.001 0.000 0.294 143 Q C 0.320 176.462 176.000 0.237 0.000 1.295 143 Q CA 1.092 56.978 55.803 0.139 0.000 0.853 143 Q CB -0.929 27.935 28.738 0.210 0.000 1.193 143 Q HN 0.920 nan 8.270 nan 0.000 0.461 144 M N -4.997 114.623 119.600 0.033 0.000 2.193 144 M HA 0.246 4.726 4.480 0.001 0.000 0.365 144 M C 0.909 177.172 176.300 -0.062 0.000 0.877 144 M CA 0.506 55.918 55.300 0.186 0.000 1.077 144 M CB -0.089 32.617 32.600 0.177 0.000 1.967 144 M HN 0.059 nan 8.290 nan 0.000 0.668 145 L N 0.065 121.065 121.223 -0.371 0.000 2.353 145 L HA -0.074 4.266 4.340 0.001 0.000 0.220 145 L C 1.658 178.262 176.870 -0.444 0.000 1.133 145 L CA 1.380 55.995 54.840 -0.373 0.000 0.798 145 L CB -0.769 41.053 42.059 -0.395 0.000 0.922 145 L HN 0.382 nan 8.230 nan 0.000 0.445 146 Y N -1.719 118.305 120.300 -0.460 0.000 2.333 146 Y HA -0.238 4.313 4.550 0.001 0.000 0.290 146 Y C 1.676 177.177 175.900 -0.665 0.000 1.144 146 Y CA 1.023 58.727 58.100 -0.660 0.000 1.228 146 Y CB -0.584 37.283 38.460 -0.989 0.000 0.985 146 Y HN 0.156 nan 8.280 nan 0.000 0.542 147 Y N -1.168 119.172 120.300 0.068 0.000 2.468 147 Y HA 0.302 4.853 4.550 0.001 0.000 0.268 147 Y C 0.229 176.126 175.900 -0.006 0.000 1.177 147 Y CA -0.700 57.414 58.100 0.023 0.000 1.265 147 Y CB -0.093 38.389 38.460 0.037 0.000 1.103 147 Y HN -0.250 nan 8.280 nan 0.000 0.522 148 V N 1.092 121.020 119.914 0.022 0.000 2.407 148 V HA 0.304 4.425 4.120 0.001 0.000 0.278 148 V C 1.032 177.121 176.094 -0.008 0.000 1.037 148 V CA -0.047 62.265 62.300 0.019 0.000 0.900 148 V CB 1.009 32.829 31.823 -0.005 0.000 0.983 148 V HN 0.392 nan 8.190 nan 0.000 0.459 149 K N 2.957 123.362 120.400 0.007 0.000 2.025 149 K HA -0.072 4.249 4.320 0.001 0.000 0.207 149 K C 0.892 177.481 176.600 -0.018 0.000 1.049 149 K CA 1.676 57.957 56.287 -0.011 0.000 0.933 149 K CB -0.076 32.421 32.500 -0.004 0.000 0.714 149 K HN 0.710 nan 8.250 nan 0.000 0.438 150 D N -0.336 120.060 120.400 -0.006 0.000 2.462 150 D HA 0.349 4.989 4.640 0.001 0.000 0.249 150 D C 0.713 177.017 176.300 0.007 0.000 1.117 150 D CA -0.494 53.502 54.000 -0.006 0.000 0.900 150 D CB 0.313 41.109 40.800 -0.007 0.000 1.039 150 D HN 0.284 nan 8.370 nan 0.000 0.516 151 I N 3.320 123.883 120.570 -0.012 0.000 2.202 151 I HA -0.112 4.059 4.170 0.001 0.000 0.242 151 I C -0.729 175.393 176.117 0.010 0.000 1.091 151 I CA 0.642 61.935 61.300 -0.012 0.000 1.368 151 I CB -0.951 37.017 38.000 -0.052 0.000 1.058 151 I HN 0.285 nan 8.210 nan 0.000 0.410 152 P HA -0.171 nan 4.420 nan 0.000 0.216 152 P C 1.457 178.779 177.300 0.037 0.000 1.150 152 P CA 1.792 64.897 63.100 0.007 0.000 0.837 152 P CB 0.003 31.700 31.700 -0.004 0.000 0.786 153 A N -1.197 121.646 122.820 0.038 0.000 1.930 153 A HA -0.139 4.181 4.320 0.001 0.000 0.217 153 A C 2.200 179.854 177.584 0.117 0.000 1.175 153 A CA 2.136 54.204 52.037 0.052 0.000 0.627 153 A CB -1.774 17.232 19.000 0.010 0.000 0.815 153 A HN 0.137 nan 8.150 nan 0.000 0.443 154 T N 0.665 115.306 114.554 0.145 0.000 2.708 154 T HA -0.086 4.265 4.350 0.001 0.000 0.266 154 T C 1.834 176.761 174.700 0.379 0.000 1.037 154 T CA 1.478 63.764 62.100 0.310 0.000 1.146 154 T CB -0.408 68.619 68.868 0.265 0.000 0.865 154 T HN 0.369 nan 8.240 nan 0.000 0.435 155 L N 0.633 121.979 121.223 0.205 0.000 2.012 155 L HA -0.123 4.218 4.340 0.001 0.000 0.210 155 L C 2.731 179.711 176.870 0.183 0.000 1.073 155 L CA 1.527 56.465 54.840 0.163 0.000 0.748 155 L CB -0.503 41.586 42.059 0.050 0.000 0.891 155 L HN 0.202 nan 8.230 nan 0.000 0.431 156 K N -0.232 120.252 120.400 0.140 0.000 2.057 156 K HA -0.223 4.097 4.320 0.001 0.000 0.206 156 K C 2.213 178.912 176.600 0.164 0.000 1.050 156 K CA 1.456 57.822 56.287 0.132 0.000 0.935 156 K CB -0.168 32.385 32.500 0.088 0.000 0.715 156 K HN 0.072 nan 8.250 nan 0.000 0.439 157 F N 0.707 120.650 119.950 -0.012 0.000 2.075 157 F HA -0.156 4.371 4.527 0.001 0.000 0.297 157 F C 1.571 177.254 175.800 -0.195 0.000 1.113 157 F CA 1.559 59.463 58.000 -0.159 0.000 1.218 157 F CB -0.499 38.294 39.000 -0.345 0.000 0.984 157 F HN -0.035 nan 8.300 nan 0.000 0.472 158 F N -0.467 119.442 119.950 -0.068 0.000 2.293 158 F HA -0.177 4.350 4.527 0.001 0.000 0.300 158 F C 2.796 178.514 175.800 -0.136 0.000 1.086 158 F CA 1.543 59.423 58.000 -0.199 0.000 1.375 158 F CB -0.873 38.095 39.000 -0.053 0.000 1.045 158 F HN 0.215 nan 8.300 nan 0.000 0.516 159 H N 0.133 119.229 119.070 0.042 0.000 2.423 159 H HA -0.118 4.438 4.556 0.000 0.000 0.297 159 H C 2.202 177.514 175.328 -0.025 0.000 1.075 159 H CA 1.630 57.696 56.048 0.031 0.000 1.342 159 H CB -0.084 29.705 29.762 0.046 0.000 1.395 159 H HN 0.311 nan 8.280 nan 0.000 0.530 160 S N 0.345 115.978 115.700 -0.112 0.000 2.481 160 S HA -0.008 4.462 4.470 0.001 0.000 0.231 160 S C 2.016 176.476 174.600 -0.234 0.000 0.996 160 S CA 0.450 58.552 58.200 -0.163 0.000 0.942 160 S CB -0.465 62.672 63.200 -0.106 0.000 0.768 160 S HN 0.443 nan 8.310 nan 0.000 0.520 161 L N 0.650 121.715 121.223 -0.263 0.000 2.592 161 L HA 0.380 4.721 4.340 0.001 0.000 0.227 161 L C 0.250 177.132 176.870 0.021 0.000 1.127 161 L CA -0.119 54.656 54.840 -0.108 0.000 0.884 161 L CB -0.270 41.756 42.059 -0.055 0.000 1.065 161 L HN 0.253 nan 8.230 nan 0.000 0.457 162 L N 0.734 121.907 121.223 -0.083 0.000 2.410 162 L HA 0.205 4.545 4.340 0.001 0.000 0.273 162 L C 1.166 178.009 176.870 -0.045 0.000 1.144 162 L CA -0.275 54.541 54.840 -0.040 0.000 0.863 162 L CB 0.669 42.651 42.059 -0.127 0.000 1.140 162 L HN 0.037 nan 8.230 nan 0.000 0.463 163 G N 2.201 111.004 108.800 0.006 0.000 2.508 163 G HA2 0.229 4.189 3.960 0.001 0.000 0.278 163 G HA3 0.229 4.189 3.960 0.001 0.000 0.278 163 G C -0.247 174.649 174.900 -0.007 0.000 1.389 163 G CA -0.494 44.596 45.100 -0.018 0.000 1.050 163 G HN 0.508 nan 8.290 nan 0.000 0.522 164 T N 1.525 116.073 114.554 -0.010 0.000 2.888 164 T HA 0.125 4.476 4.350 0.001 0.000 0.301 164 T C 0.581 175.294 174.700 0.021 0.000 1.001 164 T CA 0.449 62.551 62.100 0.004 0.000 1.147 164 T CB 0.304 69.170 68.868 -0.003 0.000 0.931 164 T HN 0.612 nan 8.240 nan 0.000 0.541 165 N N -0.852 117.871 118.700 0.038 0.000 2.778 165 N HA -0.183 4.557 4.740 0.001 0.000 0.249 165 N C 0.163 175.724 175.510 0.085 0.000 1.069 165 N CA 1.011 54.097 53.050 0.059 0.000 0.831 165 N CB -1.490 37.028 38.487 0.051 0.000 1.142 165 N HN 0.864 nan 8.380 nan 0.000 0.573 166 A N 0.301 123.171 122.820 0.085 0.000 2.332 166 A HA 0.582 4.902 4.320 0.001 0.000 0.258 166 A C 0.583 178.273 177.584 0.177 0.000 1.087 166 A CA 0.201 52.318 52.037 0.134 0.000 0.802 166 A CB 0.919 19.985 19.000 0.109 0.000 1.042 166 A HN 0.195 nan 8.150 nan 0.000 0.489 167 K N -0.039 120.530 120.400 0.281 0.000 2.482 167 K HA 0.592 4.912 4.320 0.001 0.000 0.257 167 K C -1.256 175.489 176.600 0.243 0.000 0.969 167 K CA -0.490 55.983 56.287 0.309 0.000 0.842 167 K CB 2.456 35.198 32.500 0.403 0.000 1.359 167 K HN 0.762 nan 8.250 nan 0.000 0.441 168 M N 3.107 122.800 119.600 0.155 0.000 2.259 168 M HA 0.369 4.849 4.480 0.001 0.000 0.304 168 M C -1.917 174.404 176.300 0.035 0.000 1.019 168 M CA -1.124 54.165 55.300 -0.019 0.000 0.922 168 M CB 1.282 33.901 32.600 0.031 0.000 1.600 168 M HN 0.559 nan 8.290 nan 0.000 0.433 169 L N 6.771 127.935 121.223 -0.098 0.000 2.313 169 L HA 0.719 5.059 4.340 0.001 0.000 0.283 169 L C -1.763 175.107 176.870 -0.001 0.000 1.013 169 L CA -0.184 54.703 54.840 0.078 0.000 0.816 169 L CB 1.425 43.629 42.059 0.242 0.000 1.236 169 L HN 0.763 nan 8.230 nan 0.000 0.419 170 I N 6.062 126.635 120.570 0.004 0.000 2.545 170 I HA 0.475 4.645 4.170 0.001 0.000 0.292 170 I C -0.812 175.222 176.117 -0.138 0.000 1.040 170 I CA -0.498 60.753 61.300 -0.081 0.000 1.068 170 I CB 2.055 39.994 38.000 -0.102 0.000 1.251 170 I HN 0.514 nan 8.210 nan 0.000 0.424 171 I N 6.822 127.268 120.570 -0.208 0.000 2.466 171 I HA 0.599 4.769 4.170 0.001 0.000 0.289 171 I C -0.742 175.204 176.117 -0.285 0.000 1.026 171 I CA -0.802 60.285 61.300 -0.354 0.000 1.078 171 I CB 2.111 39.840 38.000 -0.453 0.000 1.249 171 I HN 0.322 nan 8.210 nan 0.000 0.429 172 V N 3.485 123.236 119.914 -0.273 0.000 3.232 172 V HA 0.593 4.714 4.120 0.001 0.000 0.303 172 V C -0.193 175.861 176.094 -0.066 0.000 1.311 172 V CA -1.039 61.166 62.300 -0.158 0.000 1.061 172 V CB 1.531 33.205 31.823 -0.249 0.000 1.085 172 V HN 0.503 nan 8.190 nan 0.000 0.447 173 V N -0.340 119.629 119.914 0.092 0.000 2.872 173 V HA 0.534 4.655 4.120 0.001 0.000 0.307 173 V C 0.779 176.899 176.094 0.043 0.000 1.072 173 V CA 0.794 63.126 62.300 0.053 0.000 1.148 173 V CB 0.856 32.692 31.823 0.022 0.000 0.954 173 V HN 1.506 nan 8.190 nan 0.000 0.490 174 S N 2.862 118.578 115.700 0.026 0.000 2.603 174 S HA 0.464 4.934 4.470 0.001 0.000 0.268 174 S C 1.439 176.044 174.600 0.009 0.000 1.317 174 S CA 0.075 58.285 58.200 0.016 0.000 1.012 174 S CB 0.953 64.164 63.200 0.018 0.000 0.926 174 S HN 1.443 nan 8.310 nan 0.000 0.539 175 G N 1.098 109.904 108.800 0.010 0.000 2.471 175 G HA2 -0.117 3.843 3.960 0.001 0.000 0.219 175 G HA3 -0.117 3.843 3.960 0.001 0.000 0.219 175 G C 1.325 176.197 174.900 -0.047 0.000 1.125 175 G CA 0.800 45.901 45.100 0.001 0.000 0.775 175 G HN 0.925 nan 8.290 nan 0.000 0.548 176 S N 0.229 115.897 115.700 -0.053 0.000 2.575 176 S HA 0.220 4.690 4.470 0.001 0.000 0.215 176 S C 1.308 175.814 174.600 -0.158 0.000 0.966 176 S CA 0.389 58.534 58.200 -0.093 0.000 0.911 176 S CB -0.149 63.015 63.200 -0.060 0.000 0.780 176 S HN 0.444 nan 8.310 nan 0.000 0.514 177 S N 0.565 116.170 115.700 -0.157 0.000 2.608 177 S HA 0.548 5.019 4.470 0.001 0.000 0.261 177 S C 1.436 175.759 174.600 -0.462 0.000 1.314 177 S CA -0.110 57.943 58.200 -0.245 0.000 0.992 177 S CB 0.486 63.640 63.200 -0.077 0.000 0.935 177 S HN 0.321 nan 8.310 nan 0.000 0.564 178 G N -0.548 107.767 108.800 -0.808 0.000 2.448 178 G HA2 -0.069 3.892 3.960 0.001 0.000 0.218 178 G HA3 -0.069 3.892 3.960 0.001 0.000 0.218 178 G C 0.847 175.253 174.900 -0.823 0.000 1.135 178 G CA 0.031 44.447 45.100 -1.141 0.000 0.784 178 G HN 0.838 nan 8.290 nan 0.000 0.543 179 W N 0.856 121.783 121.300 -0.621 0.000 2.358 179 W HA 0.003 4.663 4.660 0.001 0.000 0.303 179 W C 2.216 178.051 176.519 -1.140 0.000 1.208 179 W CA 0.995 57.786 57.345 -0.924 0.000 1.274 179 W CB -0.225 28.544 29.460 -1.151 0.000 1.138 179 W HN 0.302 nan 8.180 nan 0.000 0.515 180 D N 0.480 120.595 120.400 -0.475 0.000 2.092 180 D HA -0.219 4.421 4.640 0.001 0.000 0.193 180 D C 1.889 178.054 176.300 -0.224 0.000 0.994 180 D CA 1.757 55.610 54.000 -0.245 0.000 0.828 180 D CB 0.033 40.749 40.800 -0.140 0.000 0.963 180 D HN -0.183 nan 8.370 nan 0.000 0.450 181 K N -0.173 119.991 120.400 -0.395 0.000 2.057 181 K HA -0.035 4.285 4.320 0.001 0.000 0.207 181 K C 1.899 178.383 176.600 -0.194 0.000 1.049 181 K CA 0.592 56.604 56.287 -0.458 0.000 0.931 181 K CB -0.746 31.116 32.500 -1.062 0.000 0.714 181 K HN 0.203 nan 8.250 nan 0.000 0.440 182 L N -0.238 120.896 121.223 -0.147 0.000 1.994 182 L HA -0.153 4.188 4.340 0.001 0.000 0.208 182 L C 1.700 178.726 176.870 0.260 0.000 1.071 182 L CA 1.735 56.732 54.840 0.262 0.000 0.745 182 L CB -0.530 41.549 42.059 0.033 0.000 0.892 182 L HN 0.271 nan 8.230 nan 0.000 0.431 183 W N 0.262 121.561 121.300 -0.001 0.000 2.374 183 W HA -0.112 4.548 4.660 0.000 0.000 0.288 183 W C 2.538 179.066 176.519 0.016 0.000 1.218 183 W CA 0.945 58.182 57.345 -0.181 0.000 1.245 183 W CB -1.007 28.198 29.460 -0.425 0.000 1.126 183 W HN 0.246 nan 8.180 nan 0.000 0.545 184 K N 0.392 120.941 120.400 0.248 0.000 2.025 184 K HA -0.175 4.145 4.320 0.001 0.000 0.207 184 K C 2.071 178.758 176.600 0.144 0.000 1.049 184 K CA 1.595 57.986 56.287 0.174 0.000 0.933 184 K CB -0.269 32.289 32.500 0.097 0.000 0.714 184 K HN 0.004 nan 8.250 nan 0.000 0.438 185 K N -0.427 120.074 120.400 0.169 0.000 2.211 185 K HA -0.046 4.275 4.320 0.001 0.000 0.201 185 K C 0.713 177.232 176.600 -0.135 0.000 1.052 185 K CA 0.917 57.222 56.287 0.031 0.000 0.973 185 K CB 0.322 32.876 32.500 0.090 0.000 0.766 185 K HN 0.091 nan 8.250 nan 0.000 0.466 186 Y N -0.954 119.450 120.300 0.173 0.000 2.612 186 Y HA 0.291 4.841 4.550 0.001 0.000 0.250 186 Y C 1.617 177.626 175.900 0.182 0.000 1.175 186 Y CA -0.196 57.999 58.100 0.159 0.000 1.205 186 Y CB 0.809 39.352 38.460 0.139 0.000 1.201 186 Y HN 0.111 nan 8.280 nan 0.000 0.532 187 G N -0.385 108.606 108.800 0.318 0.000 2.448 187 G HA2 -0.209 3.751 3.960 0.001 0.000 0.219 187 G HA3 -0.209 3.751 3.960 0.001 0.000 0.219 187 G C 1.666 176.758 174.900 0.320 0.000 1.127 187 G CA 1.378 46.710 45.100 0.387 0.000 0.766 187 G HN 0.336 nan 8.290 nan 0.000 0.552 188 S N 0.097 115.924 115.700 0.212 0.000 2.377 188 S HA 0.050 4.521 4.470 0.001 0.000 0.223 188 S C 2.686 177.377 174.600 0.153 0.000 1.030 188 S CA 1.136 59.424 58.200 0.148 0.000 0.970 188 S CB -0.175 63.081 63.200 0.094 0.000 0.830 188 S HN 0.591 nan 8.310 nan 0.000 0.473 189 R N 0.728 121.338 120.500 0.184 0.000 2.339 189 R HA 0.375 4.716 4.340 0.001 0.000 0.199 189 R C 0.513 176.950 176.300 0.228 0.000 1.018 189 R CA 1.049 57.272 56.100 0.204 0.000 1.036 189 R CB -1.894 28.565 30.300 0.265 0.000 0.899 189 R HN 0.438 nan 8.270 nan 0.000 0.473 190 F N 0.190 120.281 119.950 0.235 0.000 2.483 190 F HA 0.765 5.293 4.527 0.001 0.000 0.329 190 F C -2.194 173.711 175.800 0.175 0.000 1.064 190 F CA -3.605 54.529 58.000 0.224 0.000 0.986 190 F CB 0.789 39.949 39.000 0.268 0.000 1.218 190 F HN 0.100 nan 8.300 nan 0.000 0.484 191 P HA 0.448 nan 4.420 nan 0.000 0.269 191 P C -0.390 176.929 177.300 0.032 0.000 1.217 191 P CA 0.667 63.817 63.100 0.083 0.000 0.783 191 P CB 0.584 32.331 31.700 0.078 0.000 0.898 192 Q N -0.201 119.593 119.800 -0.011 0.000 2.798 192 Q HA 0.534 4.874 4.340 0.001 0.000 0.250 192 Q C -0.227 175.725 176.000 -0.079 0.000 1.006 192 Q CA -0.277 55.477 55.803 -0.082 0.000 0.759 192 Q CB -0.457 28.241 28.738 -0.066 0.000 1.201 192 Q HN 0.633 nan 8.270 nan 0.000 0.486 193 D N 0.923 121.270 120.400 -0.089 0.000 2.210 193 D HA 0.379 5.019 4.640 0.001 0.000 0.249 193 D C 0.440 176.691 176.300 -0.082 0.000 1.078 193 D CA 0.029 53.993 54.000 -0.060 0.000 0.875 193 D CB 0.896 41.678 40.800 -0.029 0.000 1.175 193 D HN 0.671 nan 8.370 nan 0.000 0.440 194 D N 0.949 121.316 120.400 -0.055 0.000 2.348 194 D HA -0.065 4.576 4.640 0.001 0.000 0.248 194 D C 1.160 177.443 176.300 -0.029 0.000 1.142 194 D CA 0.010 53.978 54.000 -0.054 0.000 0.904 194 D CB 0.087 40.865 40.800 -0.037 0.000 0.901 194 D HN 0.478 nan 8.370 nan 0.000 0.523 195 L N -0.718 120.498 121.223 -0.012 0.000 2.590 195 L HA 0.230 4.570 4.340 0.001 0.000 0.227 195 L C 0.659 177.592 176.870 0.105 0.000 1.099 195 L CA -0.152 54.716 54.840 0.046 0.000 0.872 195 L CB 0.696 42.785 42.059 0.050 0.000 1.088 195 L HN 0.171 nan 8.230 nan 0.000 0.479 196 C N 0.993 120.289 119.300 -0.006 0.000 2.811 196 C HA 0.467 4.927 4.460 0.001 0.000 0.352 196 C C -1.093 173.729 174.990 -0.279 0.000 1.098 196 C CA -0.558 58.411 59.018 -0.082 0.000 1.295 196 C CB 1.299 29.032 27.740 -0.010 0.000 1.758 196 C HN 0.471 nan 8.230 nan 0.000 0.488 197 Q N 4.218 123.838 119.800 -0.301 0.000 2.365 197 Q HA 0.466 4.806 4.340 0.001 0.000 0.269 197 Q C -1.511 174.275 176.000 -0.358 0.000 1.061 197 Q CA -0.676 54.897 55.803 -0.385 0.000 0.816 197 Q CB 1.459 30.056 28.738 -0.235 0.000 1.325 197 Q HN 0.811 nan 8.270 nan 0.000 0.446 198 Y N 2.800 122.816 120.300 -0.474 0.000 2.674 198 Y HA 0.171 4.721 4.550 0.001 0.000 0.354 198 Y C -0.104 175.658 175.900 -0.229 0.000 1.089 198 Y CA -0.681 56.958 58.100 -0.769 0.000 1.444 198 Y CB 0.336 38.344 38.460 -0.753 0.000 1.187 198 Y HN 0.393 nan 8.280 nan 0.000 0.523 199 I N 3.202 123.846 120.570 0.122 0.000 2.569 199 I HA 0.345 4.515 4.170 0.001 0.000 0.296 199 I C 0.246 176.577 176.117 0.357 0.000 1.028 199 I CA -0.582 60.823 61.300 0.175 0.000 1.082 199 I CB 2.057 40.038 38.000 -0.032 0.000 1.264 199 I HN 0.493 nan 8.210 nan 0.000 0.429 200 T N -0.042 114.651 114.554 0.231 0.000 2.864 200 T HA 0.316 4.667 4.350 0.001 0.000 0.289 200 T C 1.072 175.804 174.700 0.054 0.000 1.082 200 T CA 0.042 62.257 62.100 0.191 0.000 1.009 200 T CB 1.494 70.474 68.868 0.186 0.000 1.234 200 T HN 0.563 nan 8.240 nan 0.000 0.526 201 S N 0.199 115.912 115.700 0.022 0.000 2.400 201 S HA -0.164 4.306 4.470 0.001 0.000 0.232 201 S C 1.208 175.800 174.600 -0.013 0.000 1.025 201 S CA 1.571 59.760 58.200 -0.018 0.000 0.993 201 S CB -0.941 62.255 63.200 -0.007 0.000 0.808 201 S HN 0.740 nan 8.310 nan 0.000 0.478 202 D N 2.258 122.667 120.400 0.016 0.000 2.123 202 D HA -0.086 4.555 4.640 0.001 0.000 0.196 202 D C 1.668 177.970 176.300 0.004 0.000 0.992 202 D CA 1.460 55.470 54.000 0.017 0.000 0.833 202 D CB -0.516 40.303 40.800 0.031 0.000 0.954 202 D HN 0.484 nan 8.370 nan 0.000 0.455 203 D N 0.200 120.605 120.400 0.009 0.000 2.117 203 D HA -0.071 4.569 4.640 0.001 0.000 0.198 203 D C 2.397 178.667 176.300 -0.049 0.000 0.982 203 D CA 0.402 54.399 54.000 -0.006 0.000 0.828 203 D CB -0.124 40.681 40.800 0.009 0.000 0.967 203 D HN 0.245 nan 8.370 nan 0.000 0.464 204 L N 1.048 122.224 121.223 -0.078 0.000 2.056 204 L HA -0.138 4.202 4.340 0.001 0.000 0.207 204 L C 2.826 179.574 176.870 -0.202 0.000 1.078 204 L CA 1.639 56.396 54.840 -0.138 0.000 0.749 204 L CB -0.991 40.972 42.059 -0.159 0.000 0.901 204 L HN 0.149 nan 8.230 nan 0.000 0.433 205 T N -3.336 111.110 114.554 -0.181 0.000 2.867 205 T HA -0.205 4.146 4.350 0.001 0.000 0.268 205 T C 1.763 176.406 174.700 -0.095 0.000 1.057 205 T CA 0.959 62.925 62.100 -0.223 0.000 1.136 205 T CB -0.210 68.648 68.868 -0.016 0.000 0.874 205 T HN 0.350 nan 8.240 nan 0.000 0.466 206 Q N 0.448 120.219 119.800 -0.049 0.000 2.050 206 Q HA 0.036 4.377 4.340 0.001 0.000 0.202 206 Q C 2.507 178.488 176.000 -0.032 0.000 0.980 206 Q CA 1.646 57.440 55.803 -0.015 0.000 0.840 206 Q CB -0.342 28.391 28.738 -0.007 0.000 0.898 206 Q HN 0.547 nan 8.270 nan 0.000 0.424 207 M N 0.186 119.749 119.600 -0.062 0.000 2.159 207 M HA -0.187 4.294 4.480 0.001 0.000 0.263 207 M C 2.099 178.353 176.300 -0.076 0.000 1.063 207 M CA 1.341 56.604 55.300 -0.062 0.000 1.110 207 M CB -0.207 32.351 32.600 -0.070 0.000 1.374 207 M HN 0.215 nan 8.290 nan 0.000 0.411 208 L N -0.318 120.814 121.223 -0.151 0.000 2.056 208 L HA -0.226 4.115 4.340 0.001 0.000 0.207 208 L C 2.025 178.901 176.870 0.010 0.000 1.078 208 L CA 0.977 55.715 54.840 -0.170 0.000 0.749 208 L CB -0.752 40.958 42.059 -0.581 0.000 0.901 208 L HN 0.248 nan 8.230 nan 0.000 0.433 209 D N 0.078 120.519 120.400 0.070 0.000 2.104 209 D HA -0.179 4.461 4.640 0.001 0.000 0.194 209 D C 1.964 178.297 176.300 0.054 0.000 0.994 209 D CA 1.137 55.213 54.000 0.125 0.000 0.830 209 D CB -0.337 40.528 40.800 0.108 0.000 0.959 209 D HN 0.232 nan 8.370 nan 0.000 0.452 210 N N 0.301 119.015 118.700 0.022 0.000 2.166 210 N HA -0.087 4.653 4.740 0.001 0.000 0.186 210 N C 1.960 177.471 175.510 0.003 0.000 1.019 210 N CA 0.345 53.401 53.050 0.010 0.000 0.856 210 N CB -0.291 38.197 38.487 0.000 0.000 0.993 210 N HN 0.266 nan 8.380 nan 0.000 0.426 211 L N -0.245 120.973 121.223 -0.007 0.000 2.376 211 L HA 0.037 4.378 4.340 0.001 0.000 0.219 211 L C 1.194 178.051 176.870 -0.023 0.000 1.133 211 L CA 0.532 55.359 54.840 -0.020 0.000 0.816 211 L CB -0.403 41.632 42.059 -0.041 0.000 0.933 211 L HN 0.257 nan 8.230 nan 0.000 0.449 212 G N 0.414 109.216 108.800 0.004 0.000 2.147 212 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 212 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 212 G C 0.154 175.051 174.900 -0.005 0.000 1.005 212 G CA -0.125 44.980 45.100 0.008 0.000 0.713 212 G HN 0.223 nan 8.290 nan 0.000 0.515 213 L N -0.115 121.109 121.223 0.002 0.000 2.375 213 L HA 0.674 5.014 4.340 0.001 0.000 0.271 213 L C 1.055 178.010 176.870 0.142 0.000 1.107 213 L CA -0.253 54.574 54.840 -0.022 0.000 0.806 213 L CB 0.806 42.802 42.059 -0.105 0.000 1.146 213 L HN 0.278 nan 8.230 nan 0.000 0.447 214 K N 3.113 123.571 120.400 0.097 0.000 2.258 214 K HA 0.486 4.807 4.320 0.001 0.000 0.284 214 K C -0.940 175.755 176.600 0.158 0.000 1.051 214 K CA -0.217 56.110 56.287 0.067 0.000 0.923 214 K CB 0.626 33.153 32.500 0.045 0.000 1.046 214 K HN 0.626 nan 8.250 nan 0.000 0.474 215 Y N -1.896 118.413 120.300 0.015 0.000 2.689 215 Y HA 0.731 5.282 4.550 0.001 0.000 0.333 215 Y C -0.718 175.171 175.900 -0.019 0.000 1.208 215 Y CA -1.329 56.783 58.100 0.020 0.000 1.055 215 Y CB 1.321 39.791 38.460 0.018 0.000 1.304 215 Y HN 0.550 nan 8.280 nan 0.000 0.455 216 E N 0.812 121.068 120.200 0.093 0.000 2.314 216 E HA 0.500 4.850 4.350 0.001 0.000 0.272 216 E C -1.900 174.672 176.600 -0.047 0.000 0.884 216 E CA -0.956 55.376 56.400 -0.114 0.000 0.753 216 E CB 2.728 32.272 29.700 -0.260 0.000 1.213 216 E HN 0.835 nan 8.360 nan 0.000 0.432 217 C N 4.437 123.675 119.300 -0.103 0.000 2.322 217 C HA 0.584 5.044 4.460 0.001 0.000 0.324 217 C C -1.344 173.610 174.990 -0.060 0.000 1.249 217 C CA -0.527 58.494 59.018 0.005 0.000 1.453 217 C CB -0.904 26.919 27.740 0.139 0.000 2.145 217 C HN 0.621 nan 8.230 nan 0.000 0.466 218 Y N 3.263 123.690 120.300 0.212 0.000 2.360 218 Y HA 0.580 5.131 4.550 0.001 0.000 0.337 218 Y C 0.245 176.293 175.900 0.247 0.000 1.039 218 Y CA -0.757 57.463 58.100 0.200 0.000 1.109 218 Y CB 0.737 39.321 38.460 0.206 0.000 1.201 218 Y HN 0.544 nan 8.280 nan 0.000 0.458 219 D N 2.637 123.238 120.400 0.334 0.000 2.192 219 D HA 0.610 5.250 4.640 0.001 0.000 0.246 219 D C -1.093 175.356 176.300 0.249 0.000 1.042 219 D CA -0.299 53.866 54.000 0.274 0.000 0.847 219 D CB 1.460 42.353 40.800 0.156 0.000 1.186 219 D HN 0.435 nan 8.370 nan 0.000 0.461 220 L N 2.583 123.978 121.223 0.287 0.000 2.406 220 L HA 0.331 4.671 4.340 0.001 0.000 0.272 220 L C -0.662 176.313 176.870 0.175 0.000 0.980 220 L CA -1.180 53.783 54.840 0.205 0.000 0.831 220 L CB 1.890 44.065 42.059 0.194 0.000 1.253 220 L HN 0.193 nan 8.230 nan 0.000 0.406 221 L N 2.946 124.232 121.223 0.105 0.000 2.525 221 L HA 0.291 4.632 4.340 0.001 0.000 0.278 221 L C 0.148 177.071 176.870 0.090 0.000 1.218 221 L CA 1.176 56.059 54.840 0.073 0.000 0.878 221 L CB 1.011 43.093 42.059 0.039 0.000 1.127 221 L HN 0.680 nan 8.230 nan 0.000 0.492 222 S N 2.431 118.179 115.700 0.079 0.000 2.533 222 S HA 0.834 5.304 4.470 0.001 0.000 0.271 222 S C -0.702 173.939 174.600 0.069 0.000 1.143 222 S CA -0.010 58.248 58.200 0.097 0.000 0.891 222 S CB 1.263 64.550 63.200 0.144 0.000 1.105 222 S HN 1.039 nan 8.310 nan 0.000 0.468 223 T N 1.071 115.668 114.554 0.072 0.000 2.916 223 T HA 0.696 5.047 4.350 0.001 0.000 0.292 223 T C -0.501 174.261 174.700 0.104 0.000 1.064 223 T CA -0.820 61.315 62.100 0.059 0.000 1.011 223 T CB 1.671 70.555 68.868 0.027 0.000 1.152 223 T HN 0.702 nan 8.240 nan 0.000 0.510 224 M N 3.090 122.767 119.600 0.128 0.000 1.998 224 M HA 0.256 4.736 4.480 0.001 0.000 0.289 224 M C -0.660 175.679 176.300 0.065 0.000 0.886 224 M CA -0.539 54.840 55.300 0.132 0.000 0.853 224 M CB 0.602 33.340 32.600 0.230 0.000 1.462 224 M HN 0.836 nan 8.290 nan 0.000 0.375 225 D N 5.478 125.895 120.400 0.029 0.000 2.479 225 D HA -0.048 4.592 4.640 0.001 0.000 0.257 225 D C 0.661 176.936 176.300 -0.041 0.000 1.230 225 D CA 0.467 54.466 54.000 -0.001 0.000 0.912 225 D CB 0.415 41.214 40.800 -0.002 0.000 1.130 225 D HN 0.823 nan 8.370 nan 0.000 0.515 226 I N 0.838 121.364 120.570 -0.074 0.000 3.914 226 I HA 0.074 4.244 4.170 0.001 0.000 0.333 226 I C 1.325 177.369 176.117 -0.121 0.000 1.449 226 I CA -0.696 60.508 61.300 -0.161 0.000 1.135 226 I CB 0.205 38.023 38.000 -0.302 0.000 1.073 226 I HN 0.002 nan 8.210 nan 0.000 0.401 227 S N 1.797 117.462 115.700 -0.060 0.000 2.402 227 S HA -0.191 4.279 4.470 0.001 0.000 0.233 227 S C 1.326 175.917 174.600 -0.013 0.000 1.030 227 S CA 2.028 60.210 58.200 -0.030 0.000 1.003 227 S CB -0.336 62.856 63.200 -0.013 0.000 0.813 227 S HN 0.581 nan 8.310 nan 0.000 0.477 228 D N 0.455 120.845 120.400 -0.017 0.000 2.269 228 D HA 0.015 4.655 4.640 0.001 0.000 0.208 228 D C 1.662 177.997 176.300 0.059 0.000 0.963 228 D CA 0.397 54.406 54.000 0.016 0.000 0.864 228 D CB -0.421 40.386 40.800 0.011 0.000 0.936 228 D HN 0.390 nan 8.370 nan 0.000 0.505 229 C N -0.228 119.076 119.300 0.008 0.000 2.432 229 C HA -0.051 4.410 4.460 0.001 0.000 0.282 229 C C 2.705 177.885 174.990 0.317 0.000 1.388 229 C CA 0.778 59.871 59.018 0.125 0.000 1.777 229 C CB -1.794 25.674 27.740 -0.454 0.000 1.882 229 C HN 0.432 nan 8.230 nan 0.000 0.520 230 F N -0.601 119.433 119.950 0.139 0.000 2.797 230 F HA 0.438 4.965 4.527 0.001 0.000 0.302 230 F C 0.855 176.715 175.800 0.100 0.000 1.130 230 F CA 0.191 58.268 58.000 0.128 0.000 1.387 230 F CB -0.436 nan 39.000 nan 0.000 1.107 230 F HN 0.120 nan 8.300 nan 0.000 0.577 231 I N 2.678 123.307 120.570 0.098 0.000 2.256 231 I HA 0.219 4.389 4.170 0.001 0.000 0.294 231 I C 0.361 176.520 176.117 0.070 0.000 1.127 231 I CA -0.964 60.377 61.300 0.067 0.000 1.247 231 I CB -0.620 37.411 38.000 0.051 0.000 1.460 231 I HN 0.406 nan 8.210 nan 0.000 0.511 232 D N 4.313 124.743 120.400 0.050 0.000 2.502 232 D HA 0.362 5.002 4.640 0.001 0.000 0.249 232 D C 1.362 177.675 176.300 0.022 0.000 1.188 232 D CA 0.656 54.672 54.000 0.026 0.000 0.890 232 D CB 0.394 nan 40.800 nan 0.000 1.140 232 D HN 0.978 nan 8.370 nan 0.000 0.505 233 G N 0.438 109.251 108.800 0.022 0.000 2.213 233 G HA2 0.074 4.034 3.960 0.001 0.000 0.226 233 G HA3 0.074 4.034 3.960 0.001 0.000 0.226 233 G C 0.791 175.710 174.900 0.032 0.000 0.992 233 G CA 0.774 45.885 45.100 0.018 0.000 0.632 233 G HN 1.803 nan 8.290 nan 0.000 0.511 234 N N 0.862 119.591 118.700 0.049 0.000 2.423 234 N HA 0.555 5.296 4.740 0.001 0.000 0.275 234 N C 1.319 176.866 175.510 0.061 0.000 1.283 234 N CA 1.728 54.810 53.050 0.054 0.000 0.932 234 N CB -0.415 nan 38.487 nan 0.000 1.185 234 N HN 1.539 nan 8.380 nan 0.000 0.483 235 E N 1.163 121.388 120.200 0.042 0.000 2.033 235 E HA -0.327 4.023 4.350 0.001 0.000 0.199 235 E C 2.375 179.005 176.600 0.051 0.000 1.011 235 E CA 2.297 58.721 56.400 0.041 0.000 0.815 235 E CB -1.720 nan 29.700 nan 0.000 0.755 235 E HN 1.079 nan 8.360 nan 0.000 0.451 236 N N 0.686 119.408 118.700 0.037 0.000 2.166 236 N HA 0.050 4.790 4.740 0.001 0.000 0.186 236 N C 2.660 178.198 175.510 0.048 0.000 1.019 236 N CA 2.001 55.068 53.050 0.028 0.000 0.856 236 N CB -1.217 37.275 38.487 0.007 0.000 0.993 236 N HN 0.691 nan 8.380 nan 0.000 0.426 237 G N 0.022 108.864 108.800 0.070 0.000 2.476 237 G HA2 -0.120 3.841 3.960 0.001 0.000 0.218 237 G HA3 -0.120 3.841 3.960 0.001 0.000 0.218 237 G C 1.554 176.602 174.900 0.245 0.000 1.164 237 G CA 1.941 47.108 45.100 0.111 0.000 0.768 237 G HN 0.772 nan 8.290 nan 0.000 0.560 238 D N -0.006 120.545 120.400 0.253 0.000 2.264 238 D HA 0.282 4.923 4.640 0.001 0.000 0.208 238 D C 2.592 179.044 176.300 0.253 0.000 0.966 238 D CA 1.753 55.937 54.000 0.308 0.000 0.864 238 D CB -0.490 nan 40.800 nan 0.000 0.933 238 D HN 0.620 nan 8.370 nan 0.000 0.499 239 L N -0.668 120.647 121.223 0.153 0.000 2.240 239 L HA 0.402 4.742 4.340 0.001 0.000 0.211 239 L C 2.696 179.631 176.870 0.108 0.000 1.106 239 L CA 1.136 56.040 54.840 0.107 0.000 0.793 239 L CB -1.091 40.994 42.059 0.043 0.000 0.927 239 L HN 0.529 nan 8.230 nan 0.000 0.446 240 L N -3.069 118.200 121.223 0.076 0.000 2.209 240 L HA -0.066 4.274 4.340 0.001 0.000 0.207 240 L C 2.653 179.522 176.870 -0.002 0.000 1.094 240 L CA 0.828 55.671 54.840 0.005 0.000 0.790 240 L CB -0.469 41.506 42.059 -0.140 0.000 0.932 240 L HN 0.603 nan 8.230 nan 0.000 0.447 241 W N 1.204 122.519 121.300 0.025 0.000 2.342 241 W HA -0.202 4.459 4.660 0.001 0.000 0.297 241 W C 2.315 178.828 176.519 -0.011 0.000 1.213 241 W CA 1.070 58.417 57.345 0.002 0.000 1.251 241 W CB -0.114 29.427 29.460 0.136 0.000 1.136 241 W HN 0.177 nan 8.180 nan 0.000 0.526 242 D N -0.920 119.672 120.400 0.320 0.000 2.149 242 D HA -0.166 4.474 4.640 0.001 0.000 0.201 242 D C 1.853 178.280 176.300 0.212 0.000 0.972 242 D CA 1.161 55.311 54.000 0.250 0.000 0.835 242 D CB -0.598 40.343 40.800 0.236 0.000 0.966 242 D HN 0.100 nan 8.370 nan 0.000 0.476 243 F N 1.870 121.851 119.950 0.052 0.000 2.084 243 F HA -0.066 4.461 4.527 0.001 0.000 0.296 243 F C 2.261 178.125 175.800 0.106 0.000 1.111 243 F CA 0.917 58.958 58.000 0.068 0.000 1.224 243 F CB -0.519 38.518 39.000 0.062 0.000 0.991 243 F HN -0.173 nan 8.300 nan 0.000 0.471 244 L N -0.294 120.934 121.223 0.007 0.000 2.127 244 L HA -0.213 4.128 4.340 0.001 0.000 0.211 244 L C 2.168 178.952 176.870 -0.143 0.000 1.089 244 L CA 1.893 56.614 54.840 -0.198 0.000 0.757 244 L CB -1.200 40.521 42.059 -0.564 0.000 0.899 244 L HN 0.332 nan 8.230 nan 0.000 0.434 245 T N -5.332 109.105 114.554 -0.195 0.000 3.086 245 T HA 0.113 4.463 4.350 0.001 0.000 0.250 245 T C 0.591 175.262 174.700 -0.049 0.000 1.074 245 T CA -0.162 61.788 62.100 -0.249 0.000 0.988 245 T CB 0.195 68.597 68.868 -0.778 0.000 0.988 245 T HN 0.125 nan 8.240 nan 0.000 0.530 246 E N 1.403 121.606 120.200 0.006 0.000 2.360 246 E HA -0.139 4.211 4.350 0.001 0.000 0.238 246 E C -0.398 176.255 176.600 0.089 0.000 1.186 246 E CA 1.116 57.548 56.400 0.054 0.000 0.719 246 E CB -2.190 27.558 29.700 0.080 0.000 1.236 246 E HN 0.914 nan 8.360 nan 0.000 0.386 247 T N -3.330 111.291 114.554 0.112 0.000 3.071 247 T HA 0.537 4.887 4.350 0.001 0.000 0.311 247 T C 0.166 174.982 174.700 0.192 0.000 1.042 247 T CA -0.806 61.393 62.100 0.166 0.000 1.028 247 T CB 1.000 70.019 68.868 0.252 0.000 1.068 247 T HN 0.109 nan 8.240 nan 0.000 0.451 248 C N 2.593 121.984 119.300 0.152 0.000 2.632 248 C HA 0.622 5.082 4.460 0.001 0.000 0.415 248 C C 1.812 176.886 174.990 0.140 0.000 1.332 248 C CA 1.175 60.274 59.018 0.135 0.000 1.874 248 C CB -1.600 26.196 27.740 0.094 0.000 2.596 248 C HN 1.475 nan 8.230 nan 0.000 0.590 249 N N 1.408 120.191 118.700 0.139 0.000 2.738 249 N HA -0.250 4.491 4.740 0.001 0.000 0.249 249 N C 0.327 175.905 175.510 0.114 0.000 1.047 249 N CA 0.990 54.102 53.050 0.104 0.000 0.707 249 N CB -2.092 nan 38.487 nan 0.000 0.937 249 N HN 0.848 nan 8.380 nan 0.000 0.545 250 F N 0.306 120.282 119.950 0.044 0.000 2.095 250 F HA -0.134 4.394 4.527 0.001 0.000 0.298 250 F C 2.290 178.050 175.800 -0.067 0.000 1.104 250 F CA 3.153 61.167 58.000 0.023 0.000 1.232 250 F CB -0.802 38.255 39.000 0.095 0.000 0.987 250 F HN 0.757 nan 8.300 nan 0.000 0.475 251 N N 0.255 118.856 118.700 -0.165 0.000 2.018 251 N HA -0.214 4.526 4.740 0.001 0.000 0.196 251 N C 2.074 177.386 175.510 -0.330 0.000 1.043 251 N CA 2.591 55.421 53.050 -0.367 0.000 0.856 251 N CB -1.521 nan 38.487 nan 0.000 1.042 251 N HN 0.527 nan 8.380 nan 0.000 0.423 252 A N 0.019 122.727 122.820 -0.186 0.000 1.877 252 A HA -0.044 4.276 4.320 0.001 0.000 0.216 252 A C 2.673 180.161 177.584 -0.160 0.000 1.186 252 A CA 3.105 55.054 52.037 -0.146 0.000 0.620 252 A CB -1.193 nan 19.000 nan 0.000 0.822 252 A HN 0.827 nan 8.150 nan 0.000 0.443 253 T N -1.598 112.865 114.554 -0.151 0.000 2.735 253 T HA 0.320 4.670 4.350 0.001 0.000 0.256 253 T C 1.229 175.802 174.700 -0.211 0.000 1.042 253 T CA 0.706 62.730 62.100 -0.127 0.000 1.147 253 T CB -1.181 67.659 68.868 -0.047 0.000 0.865 253 T HN 1.063 nan 8.240 nan 0.000 0.421 254 A N 4.768 127.352 122.820 -0.394 0.000 2.608 254 A HA 0.290 4.611 4.320 0.001 0.000 0.239 254 A C -1.710 175.646 177.584 -0.380 0.000 1.018 254 A CA -0.666 51.026 52.037 -0.574 0.000 0.766 254 A CB -0.676 nan 19.000 nan 0.000 0.928 254 A HN 0.579 nan 8.150 nan 0.000 0.512 255 P HA 0.132 nan 4.420 nan 0.000 0.271 255 P C -2.155 175.061 177.300 -0.140 0.000 1.216 255 P CA -1.262 61.762 63.100 -0.126 0.000 0.771 255 P CB 0.384 32.056 31.700 -0.046 0.000 0.864 256 P HA -0.319 nan 4.420 nan 0.000 0.218 256 P C 1.506 178.764 177.300 -0.070 0.000 1.165 256 P CA 2.833 65.865 63.100 -0.112 0.000 0.922 256 P CB -0.741 30.911 31.700 -0.081 0.000 0.794 257 D N -0.555 119.826 120.400 -0.031 0.000 2.137 257 D HA -0.249 4.391 4.640 0.001 0.000 0.189 257 D C 1.866 178.194 176.300 0.045 0.000 0.998 257 D CA 2.017 56.022 54.000 0.009 0.000 0.839 257 D CB -1.406 39.407 40.800 0.022 0.000 0.962 257 D HN 0.101 nan 8.370 nan 0.000 0.446 258 L N 0.154 121.420 121.223 0.072 0.000 1.978 258 L HA -0.182 4.158 4.340 0.001 0.000 0.218 258 L C 2.490 179.455 176.870 0.159 0.000 1.075 258 L CA 2.519 57.464 54.840 0.174 0.000 0.767 258 L CB -0.565 41.623 42.059 0.215 0.000 0.890 258 L HN 0.227 nan 8.230 nan 0.000 0.434 259 R N -0.067 120.439 120.500 0.010 0.000 2.117 259 R HA -0.176 4.164 4.340 0.001 0.000 0.243 259 R C 2.054 178.325 176.300 -0.047 0.000 1.143 259 R CA 1.715 57.756 56.100 -0.098 0.000 0.968 259 R CB -1.001 29.083 30.300 -0.359 0.000 0.863 259 R HN 0.605 nan 8.270 nan 0.000 0.444 260 A N 0.966 123.772 122.820 -0.023 0.000 1.858 260 A HA -0.161 4.159 4.320 0.001 0.000 0.216 260 A C 2.092 179.709 177.584 0.055 0.000 1.190 260 A CA 1.574 53.612 52.037 0.003 0.000 0.617 260 A CB -0.489 nan 19.000 nan 0.000 0.827 260 A HN 0.486 nan 8.150 nan 0.000 0.443 261 E N -0.069 120.189 120.200 0.098 0.000 2.049 261 E HA -0.211 4.139 4.350 0.001 0.000 0.198 261 E C 2.043 178.699 176.600 0.094 0.000 1.007 261 E CA 1.372 57.856 56.400 0.140 0.000 0.809 261 E CB -0.433 29.424 29.700 0.261 0.000 0.749 261 E HN 0.597 nan 8.360 nan 0.000 0.450 262 L N 0.572 121.822 121.223 0.044 0.000 2.043 262 L HA -0.176 4.164 4.340 0.001 0.000 0.212 262 L C 2.649 179.531 176.870 0.020 0.000 1.075 262 L CA 1.333 56.086 54.840 -0.145 0.000 0.752 262 L CB -0.889 41.138 42.059 -0.053 0.000 0.891 262 L HN 0.284 nan 8.230 nan 0.000 0.432 263 G N -0.303 108.633 108.800 0.226 0.000 2.475 263 G HA2 -0.351 3.609 3.960 0.001 0.000 0.220 263 G HA3 -0.351 3.609 3.960 0.001 0.000 0.220 263 G C 1.849 176.793 174.900 0.075 0.000 1.125 263 G CA 1.464 46.725 45.100 0.268 0.000 0.755 263 G HN 0.443 nan 8.290 nan 0.000 0.565 264 K N 0.451 120.862 120.400 0.018 0.000 2.078 264 K HA 0.087 4.407 4.320 0.001 0.000 0.203 264 K C 2.120 178.667 176.600 -0.088 0.000 1.043 264 K CA 1.439 57.718 56.287 -0.014 0.000 0.960 264 K CB -0.873 31.632 32.500 0.008 0.000 0.761 264 K HN 0.178 nan 8.250 nan 0.000 0.448 265 D N 0.943 121.234 120.400 -0.181 0.000 2.123 265 D HA -0.083 4.558 4.640 0.001 0.000 0.196 265 D C 1.746 177.699 176.300 -0.577 0.000 0.992 265 D CA 0.972 54.718 54.000 -0.424 0.000 0.833 265 D CB -0.124 40.275 40.800 -0.669 0.000 0.954 265 D HN 0.356 nan 8.370 nan 0.000 0.455 266 L N 0.342 121.278 121.223 -0.478 0.000 2.549 266 L HA -0.144 4.197 4.340 0.001 0.000 0.230 266 L C 1.825 178.637 176.870 -0.096 0.000 1.162 266 L CA 0.823 55.484 54.840 -0.298 0.000 0.834 266 L CB -0.235 41.607 42.059 -0.362 0.000 0.947 266 L HN 0.063 nan 8.230 nan 0.000 0.452 267 Q N -1.280 118.470 119.800 -0.083 0.000 2.317 267 Q HA 0.096 4.436 4.340 0.001 0.000 0.220 267 Q C 0.186 176.196 176.000 0.017 0.000 0.873 267 Q CA -0.194 55.598 55.803 -0.019 0.000 0.936 267 Q CB 0.776 29.505 28.738 -0.015 0.000 1.105 267 Q HN 0.347 nan 8.270 nan 0.000 0.520 268 E N 1.134 121.354 120.200 0.032 0.000 2.374 268 E HA 0.035 4.385 4.350 0.001 0.000 0.260 268 E C -1.824 174.860 176.600 0.140 0.000 1.101 268 E CA -1.875 54.584 56.400 0.097 0.000 0.907 268 E CB 0.425 30.211 29.700 0.143 0.000 1.014 268 E HN -0.100 nan 8.360 nan 0.000 0.427 269 P HA -0.171 nan 4.420 nan 0.000 0.216 269 P C 0.515 177.819 177.300 0.006 0.000 1.150 269 P CA 1.451 64.573 63.100 0.037 0.000 0.843 269 P CB 0.275 31.986 31.700 0.019 0.000 0.787 270 E N -2.000 118.225 120.200 0.041 0.000 2.265 270 E HA -0.130 4.220 4.350 0.001 0.000 0.196 270 E C 1.192 177.561 176.600 -0.386 0.000 0.996 270 E CA 1.092 57.400 56.400 -0.152 0.000 0.832 270 E CB -0.646 28.953 29.700 -0.168 0.000 0.756 270 E HN 0.360 nan 8.360 nan 0.000 0.491 271 F N -0.508 119.346 119.950 -0.159 0.000 2.490 271 F HA 0.293 4.821 4.527 0.001 0.000 0.280 271 F C 0.851 176.445 175.800 -0.343 0.000 1.030 271 F CA 0.045 57.893 58.000 -0.253 0.000 1.367 271 F CB 0.299 39.278 39.000 -0.035 0.000 1.131 271 F HN -0.271 nan 8.300 nan 0.000 0.632 272 S N -0.970 114.759 115.700 0.048 0.000 2.697 272 S HA 0.834 5.305 4.470 0.001 0.000 0.289 272 S C -0.901 173.685 174.600 -0.024 0.000 1.149 272 S CA -0.767 57.423 58.200 -0.018 0.000 0.850 272 S CB 1.824 65.064 63.200 0.068 0.000 1.151 272 S HN 0.158 nan 8.310 nan 0.000 0.491 273 A N 0.483 123.285 122.820 -0.030 0.000 2.350 273 A HA 0.794 5.114 4.320 0.001 0.000 0.324 273 A C -0.273 177.306 177.584 -0.009 0.000 1.118 273 A CA -0.822 51.201 52.037 -0.022 0.000 0.783 273 A CB 0.670 19.651 19.000 -0.032 0.000 1.236 273 A HN 0.951 nan 8.150 nan 0.000 0.457 274 K N 0.772 121.169 120.400 -0.005 0.000 2.263 274 K HA 0.645 4.965 4.320 0.001 0.000 0.282 274 K C -0.225 176.374 176.600 -0.002 0.000 1.089 274 K CA 0.165 56.451 56.287 -0.001 0.000 0.907 274 K CB 0.080 32.581 32.500 0.001 0.000 1.148 274 K HN 1.632 nan 8.250 nan 0.000 0.470 275 K N 0.478 120.877 120.400 -0.001 0.000 2.498 275 K HA 0.754 5.074 4.320 0.001 0.000 0.254 275 K C 0.523 177.123 176.600 0.001 0.000 0.933 275 K CA 0.176 56.463 56.287 -0.000 0.000 0.806 275 K CB 0.284 nan 32.500 nan 0.000 1.301 275 K HN 2.108 nan 8.250 nan 0.000 0.432 276 E N -0.180 120.021 120.200 0.002 0.000 2.238 276 E HA 0.010 4.360 4.350 0.001 0.000 0.219 276 E C 1.908 178.510 176.600 0.002 0.000 1.275 276 E CA 2.060 58.461 56.400 0.002 0.000 0.714 276 E CB -2.582 nan 29.700 nan 0.000 1.154 276 E HN 2.786 nan 8.360 nan 0.000 0.363 277 G N -2.988 105.813 108.800 0.002 0.000 2.238 277 G HA2 0.063 4.023 3.960 0.001 0.000 0.270 277 G HA3 0.063 4.023 3.960 0.001 0.000 0.270 277 G C 0.843 175.744 174.900 0.002 0.000 0.977 277 G CA 2.158 47.260 45.100 0.003 0.000 0.639 277 G HN 2.188 nan 8.290 nan 0.000 0.544 278 K N -0.212 120.189 120.400 0.001 0.000 2.139 278 K HA 0.879 5.199 4.320 0.001 0.000 0.243 278 K C -0.037 176.561 176.600 -0.003 0.000 0.983 278 K CA 0.050 56.336 56.287 -0.002 0.000 0.890 278 K CB 1.760 nan 32.500 nan 0.000 1.090 278 K HN 0.943 nan 8.250 nan 0.000 0.445 279 V N 2.447 122.356 119.914 -0.009 0.000 2.347 279 V HA 0.367 4.487 4.120 0.001 0.000 0.280 279 V C -0.386 175.706 176.094 -0.002 0.000 1.021 279 V CA -0.640 61.655 62.300 -0.009 0.000 0.847 279 V CB 0.745 32.556 31.823 -0.022 0.000 0.990 279 V HN 0.668 nan 8.190 nan 0.000 0.444 280 L N 5.806 127.032 121.223 0.005 0.000 2.272 280 L HA 0.444 4.784 4.340 0.001 0.000 0.284 280 L C -0.191 176.691 176.870 0.020 0.000 1.045 280 L CA -0.386 54.462 54.840 0.014 0.000 0.842 280 L CB 0.662 42.721 42.059 0.000 0.000 1.224 280 L HN 0.518 nan 8.230 nan 0.000 0.430 281 F N 3.798 123.667 119.950 -0.135 0.000 2.578 281 F HA 0.025 4.552 4.527 0.001 0.000 0.376 281 F C 1.094 176.783 175.800 -0.185 0.000 1.085 281 F CA -0.088 57.791 58.000 -0.202 0.000 1.260 281 F CB 0.341 39.154 39.000 -0.312 0.000 1.095 281 F HN 0.450 nan 8.300 nan 0.000 0.573 282 N N 4.846 123.070 118.700 -0.792 0.000 2.416 282 N HA -0.095 4.645 4.740 0.001 0.000 0.271 282 N C -0.209 174.939 175.510 -0.603 0.000 1.245 282 N CA 0.325 53.024 53.050 -0.586 0.000 0.940 282 N CB -0.240 37.920 38.487 -0.545 0.000 1.175 282 N HN 0.720 nan 8.380 nan 0.000 0.483 283 N N 2.039 120.638 118.700 -0.169 0.000 2.328 283 N HA 0.088 4.829 4.740 0.001 0.000 0.247 283 N C -0.858 174.732 175.510 0.134 0.000 1.165 283 N CA -0.360 52.768 53.050 0.131 0.000 0.873 283 N CB 0.252 38.933 38.487 0.323 0.000 1.125 283 N HN 0.255 nan 8.380 nan 0.000 0.513 284 T N 1.289 115.859 114.554 0.028 0.000 2.891 284 T HA -0.001 4.350 4.350 0.001 0.000 0.296 284 T C 0.204 174.950 174.700 0.076 0.000 1.025 284 T CA 0.537 62.669 62.100 0.054 0.000 1.149 284 T CB 0.177 69.049 68.868 0.008 0.000 1.007 284 T HN 0.159 nan 8.240 nan 0.000 0.528 285 L N 2.443 123.721 121.223 0.093 0.000 2.334 285 L HA 0.543 4.884 4.340 0.001 0.000 0.272 285 L C 0.408 177.257 176.870 -0.035 0.000 1.020 285 L CA -0.856 53.965 54.840 -0.032 0.000 0.812 285 L CB 1.806 43.768 42.059 -0.163 0.000 1.264 285 L HN 0.512 nan 8.230 nan 0.000 0.439 286 S N 1.030 116.612 115.700 -0.198 0.000 2.473 286 S HA 0.651 5.122 4.470 0.001 0.000 0.307 286 S C -0.953 173.458 174.600 -0.315 0.000 1.094 286 S CA -0.423 57.734 58.200 -0.072 0.000 1.070 286 S CB 0.942 64.129 63.200 -0.023 0.000 1.019 286 S HN 0.222 nan 8.310 nan 0.000 0.480 287 F N 2.675 122.610 119.950 -0.026 0.000 2.402 287 F HA 0.536 5.063 4.527 0.000 0.000 0.355 287 F C 0.035 175.924 175.800 0.148 0.000 1.123 287 F CA -0.769 57.169 58.000 -0.104 0.000 1.021 287 F CB 0.624 39.312 39.000 -0.520 0.000 1.160 287 F HN 0.322 nan 8.300 nan 0.000 0.451 288 I N 4.334 125.019 120.570 0.192 0.000 2.362 288 I HA 0.423 4.593 4.170 0.001 0.000 0.289 288 I C -0.843 175.425 176.117 0.251 0.000 0.994 288 I CA -0.926 60.488 61.300 0.190 0.000 1.158 288 I CB 1.619 39.639 38.000 0.034 0.000 1.315 288 I HN 0.174 nan 8.210 nan 0.000 0.451 289 V N 7.636 127.745 119.914 0.325 0.000 2.384 289 V HA 0.453 4.573 4.120 0.001 0.000 0.287 289 V C 0.053 176.317 176.094 0.283 0.000 1.020 289 V CA -0.432 62.074 62.300 0.343 0.000 0.850 289 V CB 1.726 33.818 31.823 0.448 0.000 0.987 289 V HN 0.487 nan 8.190 nan 0.000 0.436 290 I N 4.367 125.086 120.570 0.249 0.000 2.377 290 I HA 0.445 4.616 4.170 0.001 0.000 0.293 290 I C 0.114 176.380 176.117 0.248 0.000 0.987 290 I CA -0.564 60.886 61.300 0.250 0.000 1.185 290 I CB 1.612 39.740 38.000 0.213 0.000 1.341 290 I HN 0.509 nan 8.210 nan 0.000 0.455 291 E N 4.125 124.468 120.200 0.238 0.000 2.283 291 E HA 0.528 4.879 4.350 0.001 0.000 0.271 291 E C -0.086 176.665 176.600 0.252 0.000 1.031 291 E CA -0.509 56.017 56.400 0.210 0.000 0.868 291 E CB 1.609 31.405 29.700 0.160 0.000 1.094 291 E HN 0.647 nan 8.360 nan 0.000 0.401 292 A N 0.000 122.910 122.820 0.150 0.000 2.254 292 A HA 0.000 4.320 4.320 0.001 0.000 0.244 292 A CA 0.000 52.060 52.037 0.038 0.000 0.836 292 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486