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 2uy3_1_A DATA FIRST_RESID 26 DATA SEQUENCE NTNIAVYWGQ NSAGTQESLA TYcESSDADI FLLSFLNQFP TLGLNFANAc DATA SEQUENCE SDTFSDGLLH cTQIAEDIET cQSLGKKVLL SLGGASGSYL FSDDSQAETF DATA SEQUENCE AQTLWDTFGE GTGASERPFD SAVVDGFDFD IENNNEVGYS ALATKLRTLF DATA SEQUENCE AEGTKQYYLS AAPQcPYPDA SVGDLLENAD IDFAFIQFYN NYcSVSGQFN DATA SEQUENCE WDTWLTYAQT VSPNKNIKLF LGLPGSASAA GSGYISDTSL LESTIADIAS DATA SEQUENCE SSSFGGIALW DASQAFSNEL NGEPYVEILK NLLTS 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.464 175.510 -0.076 0.000 1.280 26 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 26 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 27 T N -1.039 113.463 114.554 -0.087 0.000 2.906 27 T HA 0.662 5.011 4.350 -0.002 0.000 0.302 27 T C -1.144 173.475 174.700 -0.135 0.000 1.002 27 T CA -0.450 61.537 62.100 -0.188 0.000 0.988 27 T CB -0.221 68.535 68.868 -0.185 0.000 0.972 27 T HN 0.763 nan 8.240 nan 0.000 0.447 28 N N 2.481 121.098 118.700 -0.140 0.000 2.472 28 N HA 0.613 5.351 4.740 -0.002 0.000 0.289 28 N C -0.586 174.948 175.510 0.039 0.000 1.156 28 N CA -1.048 51.988 53.050 -0.024 0.000 0.940 28 N CB 1.097 39.592 38.487 0.014 0.000 1.200 28 N HN 0.539 nan 8.380 nan 0.000 0.511 29 I N 1.503 122.056 120.570 -0.028 0.000 2.321 29 I HA 0.398 4.567 4.170 -0.002 0.000 0.291 29 I C -0.088 175.911 176.117 -0.198 0.000 0.998 29 I CA -0.530 60.735 61.300 -0.058 0.000 1.227 29 I CB 0.634 38.567 38.000 -0.112 0.000 1.368 29 I HN 0.539 nan 8.210 nan 0.000 0.466 30 A N 7.195 129.871 122.820 -0.240 0.000 2.312 30 A HA 0.766 5.085 4.320 -0.002 0.000 0.326 30 A C -0.422 176.859 177.584 -0.504 0.000 1.172 30 A CA -0.479 51.216 52.037 -0.571 0.000 0.821 30 A CB 1.383 19.768 19.000 -1.025 0.000 1.166 30 A HN 0.577 nan 8.150 nan 0.000 0.493 31 V N -0.117 119.427 119.914 -0.616 0.000 2.709 31 V HA 0.654 4.773 4.120 -0.002 0.000 0.308 31 V C -1.052 174.791 176.094 -0.419 0.000 1.062 31 V CA -1.017 61.053 62.300 -0.383 0.000 0.901 31 V CB 0.781 32.446 31.823 -0.263 0.000 1.003 31 V HN 0.710 nan 8.190 nan 0.000 0.425 32 Y N 3.186 123.366 120.300 -0.199 0.000 2.346 32 Y HA 0.512 5.061 4.550 -0.002 0.000 0.330 32 Y C -0.097 175.686 175.900 -0.196 0.000 1.178 32 Y CA 0.627 58.625 58.100 -0.170 0.000 1.331 32 Y CB 1.278 39.673 38.460 -0.108 0.000 1.253 32 Y HN 0.936 nan 8.280 nan 0.000 0.529 33 W N 2.267 123.459 121.300 -0.180 0.000 3.129 33 W HA 0.561 5.220 4.660 -0.002 0.000 0.333 33 W C 0.035 176.480 176.519 -0.124 0.000 1.141 33 W CA -0.115 57.110 57.345 -0.200 0.000 1.224 33 W CB 1.827 31.220 29.460 -0.112 0.000 1.393 33 W HN 0.666 nan 8.180 nan 0.000 0.499 34 G N 2.322 110.429 108.800 -1.155 0.000 3.288 34 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.195 34 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.195 34 G C 0.653 175.245 174.900 -0.512 0.000 1.093 34 G CA 0.066 44.593 45.100 -0.955 0.000 0.852 34 G HN 0.411 nan 8.290 nan 0.000 0.453 35 Q N 0.643 120.209 119.800 -0.389 0.000 2.403 35 Q HA 0.149 4.488 4.340 -0.002 0.000 0.203 35 Q C 1.045 176.950 176.000 -0.157 0.000 0.932 35 Q CA 0.559 56.276 55.803 -0.143 0.000 0.945 35 Q CB 0.013 28.830 28.738 0.131 0.000 1.045 35 Q HN 0.699 nan 8.270 nan 0.000 0.511 36 N N 0.520 119.034 118.700 -0.309 0.000 2.725 36 N HA -0.213 4.525 4.740 -0.002 0.000 0.251 36 N C 0.686 176.117 175.510 -0.132 0.000 1.031 36 N CA 0.840 53.759 53.050 -0.218 0.000 0.720 36 N CB -1.231 37.169 38.487 -0.145 0.000 0.930 36 N HN 0.140 nan 8.380 nan 0.000 0.543 37 S N -0.856 114.735 115.700 -0.182 0.000 2.380 37 S HA -0.134 4.334 4.470 -0.002 0.000 0.229 37 S C 1.689 176.258 174.600 -0.050 0.000 1.043 37 S CA 1.813 59.972 58.200 -0.068 0.000 1.038 37 S CB -0.270 62.845 63.200 -0.141 0.000 0.872 37 S HN 0.721 nan 8.310 nan 0.000 0.456 38 A N -0.872 121.899 122.820 -0.083 0.000 2.218 38 A HA 0.524 4.843 4.320 -0.002 0.000 0.209 38 A C 1.851 179.420 177.584 -0.024 0.000 1.168 38 A CA 1.099 53.108 52.037 -0.047 0.000 0.804 38 A CB -0.858 18.117 19.000 -0.042 0.000 0.834 38 A HN 1.329 nan 8.150 nan 0.000 0.482 39 G N -0.789 107.995 108.800 -0.026 0.000 2.454 39 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.225 39 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.225 39 G C 1.098 175.997 174.900 -0.002 0.000 1.138 39 G CA 1.113 46.206 45.100 -0.012 0.000 0.667 39 G HN 1.336 nan 8.290 nan 0.000 0.512 40 T N -0.413 114.147 114.554 0.011 0.000 3.273 40 T HA 0.512 4.861 4.350 -0.002 0.000 0.254 40 T C 0.682 175.425 174.700 0.071 0.000 1.002 40 T CA 0.876 62.997 62.100 0.034 0.000 0.913 40 T CB 0.547 69.440 68.868 0.041 0.000 1.056 40 T HN 0.716 nan 8.240 nan 0.000 0.576 41 Q N 1.463 121.296 119.800 0.056 0.000 2.269 41 Q HA 0.047 4.386 4.340 -0.002 0.000 0.300 41 Q C -0.176 175.935 176.000 0.185 0.000 1.070 41 Q CA 0.529 56.411 55.803 0.130 0.000 0.957 41 Q CB 0.445 29.161 28.738 -0.036 0.000 1.131 41 Q HN 0.590 nan 8.270 nan 0.000 0.377 42 E N 1.450 121.816 120.200 0.277 0.000 2.504 42 E HA 0.236 4.585 4.350 -0.002 0.000 0.253 42 E C -0.271 176.430 176.600 0.169 0.000 1.151 42 E CA -0.489 55.926 56.400 0.026 0.000 0.972 42 E CB 0.864 30.365 29.700 -0.332 0.000 1.247 42 E HN 0.797 nan 8.360 nan 0.000 0.519 43 S N 0.313 115.984 115.700 -0.049 0.000 2.573 43 S HA -0.059 4.410 4.470 -0.002 0.000 0.277 43 S C 1.074 175.485 174.600 -0.315 0.000 1.346 43 S CA -0.553 57.616 58.200 -0.050 0.000 1.034 43 S CB 0.621 63.720 63.200 -0.168 0.000 0.879 43 S HN 0.561 nan 8.310 nan 0.000 0.528 44 L N 2.586 123.350 121.223 -0.766 0.000 1.997 44 L HA -0.116 4.223 4.340 -0.002 0.000 0.216 44 L C 2.639 179.015 176.870 -0.824 0.000 1.074 44 L CA 2.686 56.712 54.840 -1.356 0.000 0.763 44 L CB -1.628 39.473 42.059 -1.598 0.000 0.890 44 L HN 0.964 nan 8.230 nan 0.000 0.434 45 A N -1.951 120.493 122.820 -0.627 0.000 1.978 45 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 45 A C 2.233 179.545 177.584 -0.453 0.000 1.170 45 A CA 2.258 53.994 52.037 -0.501 0.000 0.636 45 A CB -1.229 17.548 19.000 -0.372 0.000 0.810 45 A HN 0.580 nan 8.150 nan 0.000 0.448 46 T N -0.790 113.468 114.554 -0.492 0.000 2.665 46 T HA -0.208 4.140 4.350 -0.002 0.000 0.268 46 T C 1.696 176.050 174.700 -0.578 0.000 1.035 46 T CA 2.064 63.843 62.100 -0.535 0.000 1.151 46 T CB -0.513 67.955 68.868 -0.667 0.000 0.862 46 T HN 0.607 nan 8.240 nan 0.000 0.438 47 Y N 0.636 120.671 120.300 -0.442 0.000 2.242 47 Y HA -0.064 4.485 4.550 -0.002 0.000 0.291 47 Y C 2.918 178.692 175.900 -0.210 0.000 1.137 47 Y CA -0.312 57.490 58.100 -0.497 0.000 1.181 47 Y CB -1.261 36.893 38.460 -0.510 0.000 0.989 47 Y HN 0.269 nan 8.280 nan 0.000 0.527 48 c N 0.025 118.392 118.600 -0.389 0.000 2.419 48 c HA -0.164 4.405 4.570 -0.002 0.000 0.281 48 c C 2.137 176.146 174.090 -0.135 0.000 1.336 48 c CA 0.991 57.074 56.329 -0.410 0.000 1.770 48 c CB -1.022 41.078 42.510 -0.684 0.000 1.929 48 c HN 0.539 nan 8.230 nan 0.000 0.509 49 E N 0.523 120.632 120.200 -0.153 0.000 2.502 49 E HA 0.023 4.372 4.350 -0.002 0.000 0.194 49 E C 0.640 177.238 176.600 -0.003 0.000 1.062 49 E CA -0.058 56.287 56.400 -0.091 0.000 0.867 49 E CB 0.133 29.753 29.700 -0.134 0.000 0.888 49 E HN 0.473 nan 8.360 nan 0.000 0.510 50 S N 0.509 116.261 115.700 0.086 0.000 2.592 50 S HA 0.030 4.498 4.470 -0.002 0.000 0.271 50 S C 1.239 175.932 174.600 0.155 0.000 1.326 50 S CA -0.356 57.959 58.200 0.193 0.000 1.024 50 S CB 1.328 64.811 63.200 0.472 0.000 0.921 50 S HN 0.279 nan 8.310 nan 0.000 0.527 51 S N 0.895 116.662 115.700 0.112 0.000 2.555 51 S HA -0.042 4.427 4.470 -0.002 0.000 0.230 51 S C 0.568 175.213 174.600 0.075 0.000 0.978 51 S CA 0.473 58.717 58.200 0.073 0.000 0.934 51 S CB -0.140 63.082 63.200 0.036 0.000 0.766 51 S HN 0.655 nan 8.310 nan 0.000 0.533 52 D N 1.796 122.270 120.400 0.124 0.000 2.333 52 D HA 0.370 5.009 4.640 -0.002 0.000 0.208 52 D C 0.619 176.919 176.300 0.000 0.000 0.984 52 D CA 0.602 54.614 54.000 0.020 0.000 0.873 52 D CB 0.384 41.117 40.800 -0.113 0.000 0.935 52 D HN 0.559 nan 8.370 nan 0.000 0.521 53 A N 0.217 123.098 122.820 0.101 0.000 2.515 53 A HA 0.451 4.770 4.320 -0.002 0.000 0.298 53 A C -0.253 177.283 177.584 -0.081 0.000 1.059 53 A CA -0.667 51.326 52.037 -0.073 0.000 0.698 53 A CB 1.753 20.650 19.000 -0.171 0.000 1.289 53 A HN -0.221 nan 8.150 nan 0.000 0.404 54 D N 0.453 120.719 120.400 -0.224 0.000 2.482 54 D HA 0.204 4.843 4.640 -0.002 0.000 0.251 54 D C -0.017 176.183 176.300 -0.167 0.000 1.073 54 D CA 0.934 54.868 54.000 -0.109 0.000 0.892 54 D CB 0.675 41.416 40.800 -0.100 0.000 1.202 54 D HN 0.505 nan 8.370 nan 0.000 0.496 55 I N 0.857 121.167 120.570 -0.433 0.000 2.465 55 I HA 0.298 4.467 4.170 -0.002 0.000 0.291 55 I C -1.184 174.517 176.117 -0.692 0.000 1.014 55 I CA -0.715 60.334 61.300 -0.419 0.000 1.093 55 I CB 1.804 39.512 38.000 -0.487 0.000 1.267 55 I HN -0.316 nan 8.210 nan 0.000 0.431 56 F N 6.181 125.960 119.950 -0.284 0.000 2.493 56 F HA 0.534 5.059 4.527 -0.002 0.000 0.329 56 F C -0.472 175.155 175.800 -0.289 0.000 1.126 56 F CA -0.586 57.245 58.000 -0.281 0.000 0.937 56 F CB 1.591 40.435 39.000 -0.261 0.000 1.146 56 F HN 0.115 nan 8.300 nan 0.000 0.442 57 L N 5.162 126.246 121.223 -0.233 0.000 2.295 57 L HA 0.460 4.798 4.340 -0.002 0.000 0.281 57 L C -0.702 176.168 176.870 -0.001 0.000 1.018 57 L CA -0.509 54.178 54.840 -0.254 0.000 0.841 57 L CB 0.920 42.505 42.059 -0.790 0.000 1.218 57 L HN 0.466 nan 8.230 nan 0.000 0.424 58 L N 2.896 124.191 121.223 0.120 0.000 2.369 58 L HA 0.264 4.603 4.340 -0.002 0.000 0.279 58 L C 0.185 177.284 176.870 0.382 0.000 1.108 58 L CA 0.169 55.192 54.840 0.306 0.000 0.852 58 L CB 0.533 42.747 42.059 0.259 0.000 1.169 58 L HN 0.595 nan 8.230 nan 0.000 0.452 59 S N 4.076 119.923 115.700 0.246 0.000 2.594 59 S HA 0.727 5.196 4.470 -0.002 0.000 0.322 59 S C -0.765 173.723 174.600 -0.186 0.000 1.085 59 S CA -0.415 57.476 58.200 -0.516 0.000 1.116 59 S CB 0.363 62.961 63.200 -1.003 0.000 0.979 59 S HN 0.293 nan 8.310 nan 0.000 0.465 60 F N 0.855 120.802 119.950 -0.006 0.000 2.654 60 F HA 0.391 4.917 4.527 -0.002 0.000 0.308 60 F C -0.543 175.219 175.800 -0.063 0.000 1.108 60 F CA -1.134 56.918 58.000 0.088 0.000 0.957 60 F CB 1.118 40.179 39.000 0.101 0.000 1.309 60 F HN 0.307 nan 8.300 nan 0.000 0.446 61 L N 3.786 125.199 121.223 0.317 0.000 2.505 61 L HA 0.205 4.544 4.340 -0.002 0.000 0.279 61 L C 1.016 178.075 176.870 0.315 0.000 1.211 61 L CA 0.053 55.061 54.840 0.280 0.000 1.059 61 L CB -0.645 41.583 42.059 0.282 0.000 1.340 61 L HN 0.580 nan 8.230 nan 0.000 0.447 62 N N 2.627 121.453 118.700 0.210 0.000 2.398 62 N HA -0.056 4.683 4.740 -0.002 0.000 0.188 62 N C 0.007 175.576 175.510 0.097 0.000 1.122 62 N CA 0.172 53.294 53.050 0.119 0.000 0.866 62 N CB 0.147 38.699 38.487 0.108 0.000 0.970 62 N HN 0.734 nan 8.380 nan 0.000 0.462 63 Q N -0.058 119.830 119.800 0.146 0.000 2.263 63 Q HA 0.463 4.802 4.340 -0.002 0.000 0.266 63 Q C -1.879 174.220 176.000 0.164 0.000 1.002 63 Q CA -0.795 55.032 55.803 0.039 0.000 0.790 63 Q CB 1.211 29.989 28.738 0.066 0.000 1.272 63 Q HN 0.185 nan 8.270 nan 0.000 0.435 64 F N 1.095 121.045 119.950 -0.000 0.000 2.744 64 F HA 0.540 5.066 4.527 -0.001 0.000 0.311 64 F C -2.608 172.999 175.800 -0.322 0.000 1.144 64 F CA -1.865 56.041 58.000 -0.157 0.000 0.938 64 F CB 0.371 39.182 39.000 -0.314 0.000 1.292 64 F HN 0.252 nan 8.300 nan 0.000 0.444 65 P HA -0.031 nan 4.420 nan 0.000 0.218 65 P C 0.150 177.583 177.300 0.223 0.000 1.149 65 P CA 1.463 64.534 63.100 -0.049 0.000 0.817 65 P CB -0.115 31.633 31.700 0.080 0.000 0.785 66 T N 2.062 116.699 114.554 0.138 0.000 2.751 66 T HA 0.145 4.493 4.350 -0.002 0.000 0.290 66 T C 0.508 175.330 174.700 0.203 0.000 0.919 66 T CA -0.140 62.054 62.100 0.156 0.000 1.136 66 T CB -0.509 68.409 68.868 0.084 0.000 0.875 66 T HN -0.060 nan 8.240 nan 0.000 0.532 67 L N 3.171 124.552 121.223 0.264 0.000 2.540 67 L HA 0.405 4.744 4.340 -0.002 0.000 0.276 67 L C 1.067 178.077 176.870 0.234 0.000 1.212 67 L CA 0.051 55.081 54.840 0.315 0.000 0.893 67 L CB 0.087 42.327 42.059 0.301 0.000 1.138 67 L HN 0.779 nan 8.230 nan 0.000 0.491 68 G N 4.458 113.412 108.800 0.256 0.000 2.711 68 G HA2 0.580 4.539 3.960 -0.002 0.000 0.288 68 G HA3 0.580 4.539 3.960 -0.002 0.000 0.288 68 G C -1.264 173.742 174.900 0.177 0.000 1.451 68 G CA -0.543 44.667 45.100 0.184 0.000 1.186 68 G HN 0.350 nan 8.290 nan 0.000 0.560 69 L N 1.921 123.218 121.223 0.124 0.000 2.334 69 L HA 0.656 4.994 4.340 -0.002 0.000 0.272 69 L C -0.194 176.587 176.870 -0.149 0.000 1.020 69 L CA -1.162 53.661 54.840 -0.029 0.000 0.812 69 L CB 2.301 44.368 42.059 0.013 0.000 1.264 69 L HN 0.490 nan 8.230 nan 0.000 0.439 70 N N 1.303 119.753 118.700 -0.416 0.000 2.519 70 N HA 0.288 5.027 4.740 -0.002 0.000 0.291 70 N C -1.476 173.696 175.510 -0.564 0.000 1.107 70 N CA -0.330 52.549 53.050 -0.285 0.000 0.904 70 N CB 1.264 39.720 38.487 -0.052 0.000 1.500 70 N HN 0.341 nan 8.380 nan 0.000 0.510 71 F N 2.850 122.855 119.950 0.091 0.000 2.879 71 F HA 0.482 5.008 4.527 -0.002 0.000 0.354 71 F C 1.388 177.128 175.800 -0.100 0.000 1.291 71 F CA 0.136 58.117 58.000 -0.031 0.000 1.238 71 F CB -0.196 38.828 39.000 0.039 0.000 1.005 71 F HN 0.707 nan 8.300 nan 0.000 0.508 72 A N 1.916 124.765 122.820 0.049 0.000 5.328 72 A HA -0.456 3.863 4.320 -0.002 0.000 0.346 72 A C 1.839 179.450 177.584 0.044 0.000 1.675 72 A CA 2.389 54.438 52.037 0.021 0.000 0.717 72 A CB -1.462 17.517 19.000 -0.036 0.000 1.467 72 A HN 0.638 nan 8.150 nan 0.000 0.409 73 N N 0.854 119.563 118.700 0.015 0.000 2.461 73 N HA 0.420 5.159 4.740 -0.002 0.000 0.188 73 N C 0.899 176.448 175.510 0.064 0.000 1.134 73 N CA 1.695 54.767 53.050 0.036 0.000 0.878 73 N CB -0.420 38.079 38.487 0.019 0.000 0.972 73 N HN 1.179 nan 8.380 nan 0.000 0.456 74 A N -1.031 121.842 122.820 0.088 0.000 2.275 74 A HA 0.316 4.635 4.320 -0.002 0.000 0.212 74 A C 0.360 178.067 177.584 0.204 0.000 1.201 74 A CA -0.006 52.122 52.037 0.153 0.000 0.843 74 A CB -0.401 18.692 19.000 0.156 0.000 0.873 74 A HN 0.460 nan 8.150 nan 0.000 0.492 75 c N -0.729 117.998 118.600 0.212 0.000 3.050 75 c HA 0.522 5.091 4.570 -0.002 0.000 0.416 75 c C 0.822 175.016 174.090 0.174 0.000 0.994 75 c CA 0.079 56.541 56.329 0.221 0.000 1.222 75 c CB 0.699 43.436 42.510 0.378 0.000 1.612 75 c HN 0.565 nan 8.230 nan 0.000 0.550 76 S N 2.119 117.885 115.700 0.110 0.000 2.653 76 S HA 0.254 4.723 4.470 -0.002 0.000 0.259 76 S C -0.111 174.526 174.600 0.062 0.000 1.076 76 S CA 0.002 58.252 58.200 0.084 0.000 1.051 76 S CB -0.164 63.072 63.200 0.061 0.000 0.994 76 S HN 0.775 nan 8.310 nan 0.000 0.552 77 D N 3.531 123.953 120.400 0.037 0.000 2.419 77 D HA 0.366 5.005 4.640 -0.002 0.000 0.236 77 D C 0.389 176.706 176.300 0.028 0.000 1.165 77 D CA 1.078 55.082 54.000 0.008 0.000 0.882 77 D CB 1.021 41.789 40.800 -0.054 0.000 1.201 77 D HN 0.575 nan 8.370 nan 0.000 0.443 78 T N -1.931 112.633 114.554 0.015 0.000 2.896 78 T HA 0.556 4.905 4.350 -0.002 0.000 0.297 78 T C -0.018 174.659 174.700 -0.040 0.000 1.108 78 T CA -0.895 61.225 62.100 0.034 0.000 1.004 78 T CB 0.544 69.469 68.868 0.095 0.000 1.159 78 T HN 0.070 nan 8.240 nan 0.000 0.499 79 F N 1.136 121.137 119.950 0.086 0.000 2.532 79 F HA 0.261 4.787 4.527 -0.002 0.000 0.323 79 F C 2.391 178.208 175.800 0.027 0.000 1.234 79 F CA 0.077 58.086 58.000 0.015 0.000 1.323 79 F CB 0.094 39.063 39.000 -0.052 0.000 1.183 79 F HN 0.702 nan 8.300 nan 0.000 0.589 80 S N -0.086 115.750 115.700 0.228 0.000 2.399 80 S HA -0.197 4.272 4.470 -0.002 0.000 0.231 80 S C 1.375 176.042 174.600 0.113 0.000 1.022 80 S CA 1.437 59.714 58.200 0.129 0.000 0.983 80 S CB -0.518 62.739 63.200 0.096 0.000 0.803 80 S HN 0.751 nan 8.310 nan 0.000 0.480 81 D N 0.145 120.621 120.400 0.126 0.000 2.363 81 D HA 0.184 4.823 4.640 -0.002 0.000 0.226 81 D C 1.265 177.626 176.300 0.103 0.000 1.020 81 D CA 0.801 54.854 54.000 0.088 0.000 0.892 81 D CB -0.653 40.178 40.800 0.051 0.000 0.900 81 D HN 0.400 nan 8.370 nan 0.000 0.531 82 G N -0.277 108.605 108.800 0.137 0.000 2.195 82 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.246 82 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.246 82 G C 0.005 175.001 174.900 0.159 0.000 0.984 82 G CA 0.068 45.244 45.100 0.127 0.000 0.633 82 G HN 0.489 nan 8.290 nan 0.000 0.525 83 L N 1.653 123.000 121.223 0.207 0.000 2.490 83 L HA 0.597 4.936 4.340 -0.002 0.000 0.274 83 L C 0.748 177.807 176.870 0.316 0.000 1.201 83 L CA -0.704 54.284 54.840 0.247 0.000 0.869 83 L CB 0.307 42.505 42.059 0.232 0.000 1.123 83 L HN 0.145 nan 8.230 nan 0.000 0.484 84 L N 5.949 127.324 121.223 0.253 0.000 2.525 84 L HA 0.061 4.400 4.340 -0.002 0.000 0.278 84 L C 0.096 177.130 176.870 0.273 0.000 1.218 84 L CA 0.854 55.836 54.840 0.237 0.000 0.878 84 L CB -0.372 41.837 42.059 0.250 0.000 1.127 84 L HN 0.659 nan 8.230 nan 0.000 0.492 85 H N 3.289 122.342 119.070 -0.029 0.000 2.727 85 H HA 0.387 4.942 4.556 -0.002 0.000 0.330 85 H C -1.292 174.018 175.328 -0.031 0.000 0.986 85 H CA -0.797 55.122 56.048 -0.216 0.000 1.251 85 H CB 0.999 30.250 29.762 -0.852 0.000 1.493 85 H HN 0.661 nan 8.280 nan 0.000 0.515 86 c N 5.295 123.946 118.600 0.085 0.000 2.816 86 c HA 0.078 4.647 4.570 -0.002 0.000 0.255 86 c C 1.877 176.025 174.090 0.098 0.000 1.141 86 c CA -0.382 56.032 56.329 0.141 0.000 1.554 86 c CB -0.691 42.063 42.510 0.407 0.000 1.778 86 c HN 0.966 nan 8.230 nan 0.000 0.429 87 T N -0.690 113.794 114.554 -0.117 0.000 2.746 87 T HA -0.240 4.108 4.350 -0.002 0.000 0.267 87 T C 1.708 176.385 174.700 -0.040 0.000 1.039 87 T CA 1.732 63.780 62.100 -0.086 0.000 1.142 87 T CB -0.080 68.692 68.868 -0.161 0.000 0.866 87 T HN 0.515 nan 8.240 nan 0.000 0.444 88 Q N 1.212 120.986 119.800 -0.043 0.000 2.084 88 Q HA 0.051 4.389 4.340 -0.002 0.000 0.202 88 Q C 2.153 178.091 176.000 -0.104 0.000 0.978 88 Q CA 1.604 57.370 55.803 -0.062 0.000 0.844 88 Q CB -0.734 27.978 28.738 -0.043 0.000 0.898 88 Q HN 0.736 nan 8.270 nan 0.000 0.426 89 I N -0.059 120.465 120.570 -0.077 0.000 2.286 89 I HA -0.273 3.896 4.170 -0.002 0.000 0.248 89 I C 2.185 178.135 176.117 -0.278 0.000 1.115 89 I CA 0.912 62.074 61.300 -0.230 0.000 1.392 89 I CB -0.537 37.343 38.000 -0.200 0.000 1.065 89 I HN 0.271 nan 8.210 nan 0.000 0.418 90 A N 0.701 123.476 122.820 -0.074 0.000 1.883 90 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 90 A C 2.212 179.728 177.584 -0.113 0.000 1.186 90 A CA 1.824 53.836 52.037 -0.042 0.000 0.624 90 A CB -0.617 18.474 19.000 0.151 0.000 0.822 90 A HN 0.443 nan 8.150 nan 0.000 0.444 91 E N -0.251 119.886 120.200 -0.104 0.000 2.051 91 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 91 E C 1.584 178.071 176.600 -0.188 0.000 0.991 91 E CA 1.268 57.596 56.400 -0.121 0.000 0.799 91 E CB -0.243 29.394 29.700 -0.105 0.000 0.748 91 E HN 0.542 nan 8.360 nan 0.000 0.449 92 D N 0.655 120.903 120.400 -0.254 0.000 2.117 92 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 92 D C 1.916 177.978 176.300 -0.396 0.000 0.987 92 D CA 0.761 54.550 54.000 -0.351 0.000 0.829 92 D CB -0.227 40.300 40.800 -0.454 0.000 0.961 92 D HN 0.162 nan 8.370 nan 0.000 0.460 93 I N 1.056 121.385 120.570 -0.401 0.000 2.194 93 I HA -0.288 3.880 4.170 -0.002 0.000 0.246 93 I C 2.172 178.131 176.117 -0.263 0.000 1.093 93 I CA 1.389 62.467 61.300 -0.370 0.000 1.355 93 I CB -0.199 37.579 38.000 -0.370 0.000 1.046 93 I HN 0.052 nan 8.210 nan 0.000 0.413 94 E N -0.155 119.922 120.200 -0.204 0.000 2.107 94 E HA -0.135 4.213 4.350 -0.002 0.000 0.191 94 E C 2.150 178.656 176.600 -0.157 0.000 0.982 94 E CA 1.546 57.858 56.400 -0.147 0.000 0.809 94 E CB -0.107 29.532 29.700 -0.103 0.000 0.756 94 E HN 0.462 nan 8.360 nan 0.000 0.459 95 T N 0.688 115.130 114.554 -0.187 0.000 2.746 95 T HA -0.166 4.182 4.350 -0.002 0.000 0.267 95 T C 2.105 176.676 174.700 -0.214 0.000 1.039 95 T CA 0.996 62.983 62.100 -0.188 0.000 1.142 95 T CB -0.358 68.382 68.868 -0.213 0.000 0.866 95 T HN 0.281 nan 8.240 nan 0.000 0.444 96 c N 1.251 119.679 118.600 -0.287 0.000 2.446 96 c HA -0.056 4.513 4.570 -0.002 0.000 0.277 96 c C 2.935 176.897 174.090 -0.213 0.000 1.275 96 c CA 0.525 56.657 56.329 -0.329 0.000 1.727 96 c CB -1.105 41.111 42.510 -0.490 0.000 2.010 96 c HN 0.606 nan 8.230 nan 0.000 0.486 97 Q N 1.123 120.814 119.800 -0.181 0.000 2.124 97 Q HA -0.160 4.179 4.340 -0.002 0.000 0.202 97 Q C 2.408 178.352 176.000 -0.093 0.000 0.977 97 Q CA 2.002 57.733 55.803 -0.120 0.000 0.850 97 Q CB -0.251 28.420 28.738 -0.112 0.000 0.901 97 Q HN 0.863 nan 8.270 nan 0.000 0.429 98 S N 0.861 116.502 115.700 -0.099 0.000 2.383 98 S HA -0.138 4.331 4.470 -0.002 0.000 0.229 98 S C 1.740 176.299 174.600 -0.068 0.000 1.030 98 S CA 0.968 59.122 58.200 -0.076 0.000 1.002 98 S CB -0.472 62.681 63.200 -0.077 0.000 0.829 98 S HN 0.344 nan 8.310 nan 0.000 0.467 99 L N 1.353 122.526 121.223 -0.084 0.000 2.650 99 L HA 0.277 4.616 4.340 -0.002 0.000 0.235 99 L C 1.831 178.675 176.870 -0.043 0.000 1.149 99 L CA 0.333 55.134 54.840 -0.066 0.000 0.887 99 L CB -0.972 41.036 42.059 -0.085 0.000 1.021 99 L HN 0.653 nan 8.230 nan 0.000 0.441 100 G N -0.565 108.210 108.800 -0.042 0.000 2.157 100 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.248 100 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.248 100 G C 0.216 175.109 174.900 -0.011 0.000 0.979 100 G CA -0.238 44.849 45.100 -0.021 0.000 0.650 100 G HN 0.195 nan 8.290 nan 0.000 0.529 101 K N 0.255 120.645 120.400 -0.018 0.000 2.118 101 K HA 0.578 4.897 4.320 -0.002 0.000 0.264 101 K C 0.241 176.839 176.600 -0.005 0.000 1.000 101 K CA -0.505 55.803 56.287 0.034 0.000 0.929 101 K CB 0.994 33.538 32.500 0.074 0.000 1.021 101 K HN 0.036 nan 8.250 nan 0.000 0.463 102 K N 1.284 121.687 120.400 0.005 0.000 2.185 102 K HA 0.384 4.703 4.320 -0.002 0.000 0.269 102 K C -0.540 176.058 176.600 -0.004 0.000 0.987 102 K CA -0.821 55.441 56.287 -0.043 0.000 0.865 102 K CB 1.446 33.851 32.500 -0.159 0.000 1.090 102 K HN 0.237 nan 8.250 nan 0.000 0.450 103 V N 4.578 124.466 119.914 -0.044 0.000 2.376 103 V HA 0.320 4.439 4.120 -0.002 0.000 0.287 103 V C -0.556 175.496 176.094 -0.071 0.000 1.015 103 V CA -0.980 61.281 62.300 -0.065 0.000 0.834 103 V CB 1.185 32.907 31.823 -0.169 0.000 1.001 103 V HN 0.465 nan 8.190 nan 0.000 0.428 104 L N 4.838 126.031 121.223 -0.050 0.000 2.334 104 L HA 0.580 4.919 4.340 -0.002 0.000 0.275 104 L C -0.340 176.515 176.870 -0.025 0.000 1.036 104 L CA -0.500 54.310 54.840 -0.051 0.000 0.807 104 L CB 1.595 43.673 42.059 0.032 0.000 1.231 104 L HN 0.564 nan 8.230 nan 0.000 0.438 105 L N 1.792 122.988 121.223 -0.046 0.000 2.281 105 L HA 0.436 4.775 4.340 -0.002 0.000 0.285 105 L C 0.225 177.217 176.870 0.203 0.000 1.074 105 L CA 0.511 55.420 54.840 0.115 0.000 0.817 105 L CB 1.068 43.177 42.059 0.083 0.000 1.168 105 L HN 0.608 nan 8.230 nan 0.000 0.434 106 S N 5.003 120.870 115.700 0.278 0.000 2.489 106 S HA 0.553 5.022 4.470 -0.002 0.000 0.277 106 S C -0.333 174.525 174.600 0.429 0.000 1.230 106 S CA -0.606 57.817 58.200 0.371 0.000 1.053 106 S CB 0.118 63.660 63.200 0.569 0.000 0.955 106 S HN 0.532 nan 8.310 nan 0.000 0.488 107 L N 5.521 126.886 121.223 0.238 0.000 2.305 107 L HA 0.672 5.011 4.340 -0.002 0.000 0.281 107 L C 1.195 178.105 176.870 0.067 0.000 1.085 107 L CA 1.358 56.303 54.840 0.175 0.000 0.813 107 L CB 0.839 42.896 42.059 -0.004 0.000 1.157 107 L HN 1.032 nan 8.230 nan 0.000 0.436 108 G N 1.911 110.620 108.800 -0.152 0.000 2.893 108 G HA2 0.383 4.341 3.960 -0.002 0.000 0.222 108 G HA3 0.383 4.341 3.960 -0.002 0.000 0.222 108 G C 0.107 174.492 174.900 -0.858 0.000 1.345 108 G CA -0.256 44.306 45.100 -0.896 0.000 1.129 108 G HN 1.619 nan 8.290 nan 0.000 0.560 109 G N -0.912 107.357 108.800 -0.885 0.000 2.617 109 G HA2 0.513 4.472 3.960 -0.002 0.000 0.686 109 G HA3 0.513 4.472 3.960 -0.002 0.000 0.686 109 G C 0.297 174.988 174.900 -0.349 0.000 1.214 109 G CA 0.924 45.357 45.100 -1.113 0.000 0.796 109 G HN 2.512 nan 8.290 nan 0.000 0.654 110 A N 1.332 123.970 122.820 -0.303 0.000 2.584 110 A HA 0.695 5.014 4.320 -0.002 0.000 0.239 110 A C 1.622 179.143 177.584 -0.105 0.000 1.043 110 A CA 2.076 54.017 52.037 -0.161 0.000 0.756 110 A CB -0.574 18.327 19.000 -0.166 0.000 0.963 110 A HN 2.948 nan 8.150 nan 0.000 0.511 111 S N 1.710 117.364 115.700 -0.077 0.000 3.678 111 S HA 0.345 4.813 4.470 -0.002 0.000 0.657 111 S C 1.212 175.806 174.600 -0.009 0.000 2.117 111 S CA 0.670 58.834 58.200 -0.061 0.000 2.262 111 S CB -1.721 61.457 63.200 -0.035 0.000 0.326 111 S HN 3.482 nan 8.310 nan 0.000 1.652 112 G N -0.010 108.786 108.800 -0.007 0.000 2.710 112 G HA2 0.378 4.337 3.960 -0.002 0.000 0.668 112 G HA3 0.378 4.337 3.960 -0.002 0.000 0.668 112 G C -0.242 174.597 174.900 -0.100 0.000 1.320 112 G CA 0.139 45.266 45.100 0.045 0.000 0.860 112 G HN 2.175 nan 8.290 nan 0.000 0.538 113 S N 0.625 116.283 115.700 -0.071 0.000 2.386 113 S HA 0.616 5.085 4.470 -0.002 0.000 0.152 113 S C -0.912 173.521 174.600 -0.279 0.000 1.511 113 S CA -0.021 58.056 58.200 -0.205 0.000 1.246 113 S CB 0.287 63.425 63.200 -0.103 0.000 1.338 113 S HN 1.597 nan 8.310 nan 0.000 0.409 114 Y N 0.075 120.072 120.300 -0.505 0.000 2.552 114 Y HA 0.894 5.443 4.550 -0.001 0.000 0.337 114 Y C -1.503 174.013 175.900 -0.640 0.000 1.094 114 Y CA -1.566 55.999 58.100 -0.891 0.000 1.028 114 Y CB 1.087 38.516 38.460 -1.718 0.000 1.321 114 Y HN 0.232 nan 8.280 nan 0.000 0.456 115 L N 2.728 123.618 121.223 -0.555 0.000 2.781 115 L HA 0.552 4.891 4.340 -0.002 0.000 0.256 115 L C -2.365 174.250 176.870 -0.426 0.000 0.930 115 L CA -0.656 53.968 54.840 -0.360 0.000 0.967 115 L CB 1.631 43.542 42.059 -0.248 0.000 1.551 115 L HN 0.642 nan 8.230 nan 0.000 0.445 116 F N 1.838 121.745 119.950 -0.073 0.000 2.443 116 F HA 0.459 4.985 4.527 -0.002 0.000 0.335 116 F C 1.379 177.123 175.800 -0.093 0.000 1.104 116 F CA 0.126 58.057 58.000 -0.115 0.000 1.013 116 F CB 2.088 40.961 39.000 -0.211 0.000 1.136 116 F HN 0.570 nan 8.300 nan 0.000 0.470 117 S N -0.098 115.683 115.700 0.134 0.000 2.446 117 S HA 0.084 4.553 4.470 -0.002 0.000 0.225 117 S C -0.138 174.483 174.600 0.035 0.000 1.016 117 S CA 0.818 59.050 58.200 0.053 0.000 0.943 117 S CB -0.534 62.686 63.200 0.033 0.000 0.786 117 S HN 0.736 nan 8.310 nan 0.000 0.508 118 D N -1.362 119.057 120.400 0.030 0.000 2.692 118 D HA 0.302 4.941 4.640 -0.002 0.000 0.290 118 D C -0.675 175.568 176.300 -0.096 0.000 1.281 118 D CA -0.634 53.351 54.000 -0.025 0.000 0.804 118 D CB -0.100 40.686 40.800 -0.023 0.000 1.331 118 D HN -0.223 nan 8.370 nan 0.000 0.432 119 D N -0.292 120.043 120.400 -0.108 0.000 2.149 119 D HA -0.104 4.535 4.640 -0.002 0.000 0.198 119 D C 1.672 177.874 176.300 -0.163 0.000 0.990 119 D CA 1.610 55.516 54.000 -0.156 0.000 0.839 119 D CB -0.203 40.529 40.800 -0.113 0.000 0.948 119 D HN 0.312 nan 8.370 nan 0.000 0.460 120 S N 0.109 115.746 115.700 -0.105 0.000 2.368 120 S HA -0.190 4.279 4.470 -0.002 0.000 0.224 120 S C 1.875 176.424 174.600 -0.085 0.000 1.029 120 S CA 0.945 59.095 58.200 -0.083 0.000 0.988 120 S CB -0.175 62.995 63.200 -0.049 0.000 0.838 120 S HN 0.324 nan 8.310 nan 0.000 0.462 121 Q N 0.842 120.597 119.800 -0.075 0.000 2.061 121 Q HA -0.151 4.188 4.340 -0.002 0.000 0.204 121 Q C 2.182 178.091 176.000 -0.152 0.000 0.984 121 Q CA 1.612 57.393 55.803 -0.036 0.000 0.846 121 Q CB -0.335 28.431 28.738 0.046 0.000 0.902 121 Q HN 0.565 nan 8.270 nan 0.000 0.421 122 A N 0.332 122.869 122.820 -0.472 0.000 1.930 122 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 122 A C 1.762 179.123 177.584 -0.371 0.000 1.175 122 A CA 1.514 53.003 52.037 -0.914 0.000 0.627 122 A CB -0.452 17.763 19.000 -1.308 0.000 0.815 122 A HN 0.511 nan 8.150 nan 0.000 0.443 123 E N -0.700 119.352 120.200 -0.246 0.000 2.077 123 E HA -0.130 4.218 4.350 -0.002 0.000 0.193 123 E C 2.079 178.629 176.600 -0.084 0.000 0.989 123 E CA 1.646 57.954 56.400 -0.153 0.000 0.800 123 E CB -0.283 29.339 29.700 -0.129 0.000 0.746 123 E HN 0.600 nan 8.360 nan 0.000 0.452 124 T N 0.933 115.464 114.554 -0.039 0.000 2.665 124 T HA -0.215 4.133 4.350 -0.002 0.000 0.268 124 T C 1.502 176.246 174.700 0.073 0.000 1.035 124 T CA 1.255 63.369 62.100 0.023 0.000 1.151 124 T CB -0.471 68.431 68.868 0.057 0.000 0.862 124 T HN 0.153 nan 8.240 nan 0.000 0.438 125 F N 2.133 122.048 119.950 -0.057 0.000 2.202 125 F HA -0.051 4.475 4.527 -0.002 0.000 0.301 125 F C 2.391 178.175 175.800 -0.026 0.000 1.082 125 F CA 0.550 58.554 58.000 0.007 0.000 1.313 125 F CB -0.723 38.330 39.000 0.088 0.000 1.024 125 F HN 0.153 nan 8.300 nan 0.000 0.495 126 A N -0.288 122.469 122.820 -0.104 0.000 1.892 126 A HA -0.324 3.995 4.320 -0.002 0.000 0.218 126 A C 2.113 179.605 177.584 -0.154 0.000 1.188 126 A CA 2.044 53.965 52.037 -0.193 0.000 0.631 126 A CB -1.031 17.854 19.000 -0.191 0.000 0.822 126 A HN 0.489 nan 8.150 nan 0.000 0.447 127 Q N -0.559 119.191 119.800 -0.084 0.000 2.050 127 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 127 Q C 2.053 178.054 176.000 0.001 0.000 0.980 127 Q CA 2.508 58.319 55.803 0.013 0.000 0.840 127 Q CB -0.837 27.911 28.738 0.017 0.000 0.898 127 Q HN 0.614 nan 8.270 nan 0.000 0.424 128 T N 1.121 115.613 114.554 -0.104 0.000 2.624 128 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 128 T C 1.705 176.281 174.700 -0.207 0.000 1.041 128 T CA 1.717 63.716 62.100 -0.168 0.000 1.159 128 T CB -0.451 68.304 68.868 -0.189 0.000 0.863 128 T HN 0.250 nan 8.240 nan 0.000 0.434 129 L N -0.535 120.470 121.223 -0.363 0.000 2.042 129 L HA -0.100 4.239 4.340 -0.002 0.000 0.210 129 L C 2.538 179.581 176.870 0.287 0.000 1.076 129 L CA 1.495 56.281 54.840 -0.090 0.000 0.749 129 L CB -0.527 41.230 42.059 -0.503 0.000 0.893 129 L HN 0.507 nan 8.230 nan 0.000 0.432 130 W N 1.525 122.828 121.300 0.005 0.000 2.355 130 W HA -0.229 4.430 4.660 -0.002 0.000 0.309 130 W C 1.962 178.526 176.519 0.075 0.000 1.206 130 W CA 1.384 58.789 57.345 0.100 0.000 1.284 130 W CB 0.053 29.518 29.460 0.009 0.000 1.145 130 W HN 0.252 nan 8.180 nan 0.000 0.502 131 D N -0.522 119.883 120.400 0.008 0.000 2.183 131 D HA -0.108 4.530 4.640 -0.002 0.000 0.203 131 D C 2.033 178.219 176.300 -0.190 0.000 0.969 131 D CA 1.692 55.601 54.000 -0.152 0.000 0.842 131 D CB -0.397 40.352 40.800 -0.084 0.000 0.957 131 D HN 0.123 nan 8.370 nan 0.000 0.484 132 T N -0.486 113.944 114.554 -0.207 0.000 2.937 132 T HA 0.014 4.362 4.350 -0.002 0.000 0.260 132 T C 1.238 175.585 174.700 -0.588 0.000 1.051 132 T CA 0.641 62.449 62.100 -0.487 0.000 1.141 132 T CB 0.081 68.536 68.868 -0.690 0.000 0.879 132 T HN 0.075 nan 8.240 nan 0.000 0.459 133 F N 0.112 120.154 119.950 0.154 0.000 2.789 133 F HA 0.480 5.006 4.527 -0.002 0.000 0.320 133 F C 1.595 177.525 175.800 0.218 0.000 1.079 133 F CA -0.738 57.428 58.000 0.277 0.000 1.205 133 F CB 0.038 39.330 39.000 0.486 0.000 1.046 133 F HN 0.146 nan 8.300 nan 0.000 0.586 134 G N -0.237 108.709 108.800 0.244 0.000 2.940 134 G HA2 0.287 4.246 3.960 -0.002 0.000 0.164 134 G HA3 0.287 4.246 3.960 -0.002 0.000 0.164 134 G C 0.136 174.731 174.900 -0.508 0.000 1.326 134 G CA -0.339 44.754 45.100 -0.012 0.000 1.020 134 G HN 0.136 nan 8.290 nan 0.000 0.586 135 E N -0.050 119.406 120.200 -1.240 0.000 2.394 135 E HA 0.222 4.571 4.350 -0.002 0.000 0.191 135 E C 1.084 177.086 176.600 -0.997 0.000 1.044 135 E CA -0.394 55.513 56.400 -0.823 0.000 0.939 135 E CB 0.445 29.938 29.700 -0.346 0.000 1.089 135 E HN 0.392 nan 8.360 nan 0.000 0.456 136 G N 0.890 108.834 108.800 -1.426 0.000 2.491 136 G HA2 0.010 3.969 3.960 -0.002 0.000 0.238 136 G HA3 0.010 3.969 3.960 -0.002 0.000 0.238 136 G C 1.021 175.714 174.900 -0.344 0.000 1.277 136 G CA -0.046 44.532 45.100 -0.869 0.000 0.851 136 G HN 0.174 nan 8.290 nan 0.000 0.573 137 T N -0.730 113.731 114.554 -0.156 0.000 3.037 137 T HA 0.214 4.563 4.350 -0.002 0.000 0.251 137 T C 1.416 176.076 174.700 -0.068 0.000 1.079 137 T CA 0.434 62.482 62.100 -0.087 0.000 1.067 137 T CB 0.113 68.964 68.868 -0.028 0.000 0.948 137 T HN 0.751 nan 8.240 nan 0.000 0.496 138 G N 1.015 109.780 108.800 -0.059 0.000 2.272 138 G HA2 0.437 4.396 3.960 -0.002 0.000 0.247 138 G HA3 0.437 4.396 3.960 -0.002 0.000 0.247 138 G C 0.666 175.517 174.900 -0.081 0.000 1.272 138 G CA -0.198 44.871 45.100 -0.052 0.000 0.921 138 G HN 0.583 nan 8.290 nan 0.000 0.495 139 A N 3.296 126.071 122.820 -0.075 0.000 2.426 139 A HA 0.436 4.755 4.320 -0.002 0.000 0.247 139 A C 1.452 178.961 177.584 -0.125 0.000 1.389 139 A CA -0.160 51.823 52.037 -0.090 0.000 1.129 139 A CB -0.516 18.444 19.000 -0.067 0.000 0.928 139 A HN 0.657 nan 8.150 nan 0.000 0.557 140 S N 0.209 115.819 115.700 -0.150 0.000 2.587 140 S HA 0.096 4.565 4.470 -0.002 0.000 0.260 140 S C 0.193 174.617 174.600 -0.294 0.000 1.353 140 S CA -0.395 57.683 58.200 -0.204 0.000 0.995 140 S CB 0.378 63.457 63.200 -0.202 0.000 0.912 140 S HN 0.651 nan 8.310 nan 0.000 0.568 141 E N 0.958 120.903 120.200 -0.425 0.000 2.376 141 E HA 0.088 4.436 4.350 -0.002 0.000 0.266 141 E C -0.301 175.967 176.600 -0.553 0.000 1.009 141 E CA 0.204 56.164 56.400 -0.734 0.000 0.902 141 E CB 0.427 29.386 29.700 -1.235 0.000 0.972 141 E HN 0.304 nan 8.360 nan 0.000 0.439 142 R N 4.548 124.842 120.500 -0.342 0.000 2.239 142 R HA 0.158 4.497 4.340 -0.002 0.000 0.332 142 R C -1.954 174.410 176.300 0.107 0.000 0.988 142 R CA -1.805 54.201 56.100 -0.157 0.000 0.859 142 R CB 0.931 31.195 30.300 -0.060 0.000 1.148 142 R HN 0.337 nan 8.270 nan 0.000 0.482 143 P HA -0.148 nan 4.420 nan 0.000 0.218 143 P C -0.013 177.348 177.300 0.101 0.000 1.146 143 P CA 1.275 64.447 63.100 0.120 0.000 0.813 143 P CB 0.228 31.818 31.700 -0.183 0.000 0.778 144 F N -1.529 118.634 119.950 0.355 0.000 2.750 144 F HA 0.198 4.724 4.527 -0.002 0.000 0.297 144 F C 0.974 176.887 175.800 0.189 0.000 1.138 144 F CA -0.752 57.401 58.000 0.255 0.000 1.346 144 F CB -0.966 38.173 39.000 0.233 0.000 0.965 144 F HN -0.183 nan 8.300 nan 0.000 0.514 145 D N 0.206 120.812 120.400 0.343 0.000 3.608 145 D HA -0.288 4.351 4.640 -0.002 0.000 0.152 145 D C 1.549 177.949 176.300 0.167 0.000 0.971 145 D CA 2.025 56.173 54.000 0.246 0.000 1.072 145 D CB -1.100 39.840 40.800 0.233 0.000 0.507 145 D HN 0.265 nan 8.370 nan 0.000 0.520 146 S N -0.378 115.396 115.700 0.122 0.000 2.575 146 S HA 0.495 4.963 4.470 -0.002 0.000 0.215 146 S C 0.705 175.350 174.600 0.076 0.000 0.966 146 S CA 0.398 58.644 58.200 0.077 0.000 0.911 146 S CB 0.183 63.410 63.200 0.045 0.000 0.780 146 S HN 0.766 nan 8.310 nan 0.000 0.514 147 A N 1.519 124.405 122.820 0.110 0.000 2.462 147 A HA 0.568 4.887 4.320 -0.002 0.000 0.243 147 A C -0.070 177.597 177.584 0.138 0.000 1.076 147 A CA -0.260 51.829 52.037 0.086 0.000 0.773 147 A CB 0.250 19.282 19.000 0.053 0.000 1.010 147 A HN 0.405 nan 8.150 nan 0.000 0.493 148 V N 3.915 123.881 119.914 0.087 0.000 2.540 148 V HA 0.433 4.552 4.120 -0.002 0.000 0.302 148 V C 0.405 176.563 176.094 0.106 0.000 1.035 148 V CA -0.568 61.813 62.300 0.134 0.000 0.873 148 V CB 1.359 33.244 31.823 0.104 0.000 0.992 148 V HN 0.998 nan 8.190 nan 0.000 0.428 149 V N 0.998 121.012 119.914 0.167 0.000 3.185 149 V HA 0.350 4.469 4.120 -0.002 0.000 0.305 149 V C 0.624 176.742 176.094 0.040 0.000 1.090 149 V CA -0.011 62.312 62.300 0.040 0.000 1.107 149 V CB 0.699 32.496 31.823 -0.042 0.000 1.061 149 V HN 0.838 nan 8.190 nan 0.000 0.480 150 D N 1.365 121.736 120.400 -0.047 0.000 2.340 150 D HA 0.413 5.052 4.640 -0.002 0.000 0.217 150 D C 0.729 177.064 176.300 0.059 0.000 1.081 150 D CA 1.260 55.219 54.000 -0.068 0.000 0.842 150 D CB 0.906 41.716 40.800 0.016 0.000 0.934 150 D HN 1.087 nan 8.370 nan 0.000 0.511 151 G N 0.293 109.038 108.800 -0.092 0.000 2.332 151 G HA2 0.170 4.128 3.960 -0.002 0.000 0.265 151 G HA3 0.170 4.128 3.960 -0.002 0.000 0.265 151 G C -1.830 172.674 174.900 -0.659 0.000 1.329 151 G CA -1.052 43.887 45.100 -0.269 0.000 0.949 151 G HN 0.040 nan 8.290 nan 0.000 0.476 152 F N 0.561 120.614 119.950 0.172 0.000 2.556 152 F HA 0.616 5.142 4.527 -0.002 0.000 0.314 152 F C -0.411 175.291 175.800 -0.164 0.000 1.106 152 F CA -0.679 57.290 58.000 -0.052 0.000 0.911 152 F CB 2.558 41.441 39.000 -0.194 0.000 1.190 152 F HN 0.529 nan 8.300 nan 0.000 0.448 153 D N 1.403 121.809 120.400 0.010 0.000 2.168 153 D HA 0.431 5.070 4.640 -0.002 0.000 0.246 153 D C -1.306 174.897 176.300 -0.161 0.000 1.050 153 D CA -0.240 53.803 54.000 0.071 0.000 0.857 153 D CB 0.775 41.738 40.800 0.273 0.000 1.169 153 D HN 0.220 nan 8.370 nan 0.000 0.453 154 F N 2.405 122.517 119.950 0.269 0.000 2.309 154 F HA 0.203 4.729 4.527 -0.002 0.000 0.366 154 F C 0.489 176.346 175.800 0.094 0.000 1.104 154 F CA -0.822 57.253 58.000 0.126 0.000 1.179 154 F CB 0.821 39.842 39.000 0.034 0.000 1.437 154 F HN 0.246 nan 8.300 nan 0.000 0.528 155 D N 3.761 124.299 120.400 0.230 0.000 2.973 155 D HA 0.157 4.796 4.640 -0.002 0.000 0.263 155 D C -0.144 176.145 176.300 -0.019 0.000 1.266 155 D CA -0.201 53.887 54.000 0.146 0.000 0.975 155 D CB -0.018 40.937 40.800 0.257 0.000 1.032 155 D HN 0.059 nan 8.370 nan 0.000 0.510 156 I N 1.798 122.353 120.570 -0.025 0.000 2.452 156 I HA 0.117 4.285 4.170 -0.002 0.000 0.287 156 I C 1.067 177.204 176.117 0.032 0.000 1.079 156 I CA 0.211 61.503 61.300 -0.013 0.000 1.387 156 I CB 0.578 38.432 38.000 -0.243 0.000 1.404 156 I HN 0.246 nan 8.210 nan 0.000 0.522 157 E N 4.170 124.436 120.200 0.111 0.000 2.812 157 E HA 0.041 4.390 4.350 -0.002 0.000 0.211 157 E C 0.444 177.036 176.600 -0.012 0.000 0.986 157 E CA 0.016 56.422 56.400 0.010 0.000 1.119 157 E CB 0.412 30.078 29.700 -0.056 0.000 1.046 157 E HN 0.635 nan 8.360 nan 0.000 0.474 158 N N 0.291 118.991 118.700 0.000 0.000 2.236 158 N HA -0.014 4.725 4.740 -0.002 0.000 0.196 158 N C -0.155 175.320 175.510 -0.058 0.000 1.114 158 N CA -0.008 52.981 53.050 -0.102 0.000 0.859 158 N CB -0.277 38.034 38.487 -0.293 0.000 0.982 158 N HN 0.041 nan 8.380 nan 0.000 0.493 159 N N -0.548 118.144 118.700 -0.013 0.000 2.741 159 N HA -0.213 4.526 4.740 -0.002 0.000 0.251 159 N C -1.212 174.308 175.510 0.017 0.000 1.112 159 N CA 0.553 53.600 53.050 -0.005 0.000 0.750 159 N CB -1.197 37.276 38.487 -0.024 0.000 1.119 159 N HN 0.436 nan 8.380 nan 0.000 0.561 160 N N 0.870 119.605 118.700 0.059 0.000 2.407 160 N HA 0.154 4.892 4.740 -0.002 0.000 0.277 160 N C -0.164 175.482 175.510 0.228 0.000 0.995 160 N CA -0.230 52.879 53.050 0.099 0.000 0.903 160 N CB 1.116 39.640 38.487 0.061 0.000 1.218 160 N HN 0.206 nan 8.380 nan 0.000 0.487 161 E N 1.396 121.710 120.200 0.189 0.000 2.481 161 E HA 0.111 4.460 4.350 -0.002 0.000 0.198 161 E C 0.145 176.902 176.600 0.262 0.000 1.027 161 E CA -0.155 56.407 56.400 0.270 0.000 0.900 161 E CB 0.887 30.669 29.700 0.137 0.000 0.993 161 E HN 0.300 nan 8.360 nan 0.000 0.482 162 V N 1.405 121.409 119.914 0.151 0.000 2.540 162 V HA 0.103 4.222 4.120 -0.002 0.000 0.297 162 V C 1.453 177.505 176.094 -0.071 0.000 1.024 162 V CA 1.489 63.816 62.300 0.046 0.000 1.105 162 V CB 0.520 32.368 31.823 0.042 0.000 0.938 162 V HN 0.594 nan 8.190 nan 0.000 0.482 163 G N 3.900 112.616 108.800 -0.140 0.000 2.299 163 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.237 163 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.237 163 G C 0.594 175.252 174.900 -0.403 0.000 1.027 163 G CA 0.595 45.489 45.100 -0.345 0.000 0.619 163 G HN 0.684 nan 8.290 nan 0.000 0.513 164 Y N 1.482 121.757 120.300 -0.042 0.000 2.224 164 Y HA 0.072 4.621 4.550 -0.002 0.000 0.289 164 Y C 3.115 178.838 175.900 -0.295 0.000 1.146 164 Y CA 1.911 59.884 58.100 -0.212 0.000 1.182 164 Y CB -0.730 37.597 38.460 -0.222 0.000 0.983 164 Y HN 0.391 nan 8.280 nan 0.000 0.524 165 S N -0.214 115.458 115.700 -0.047 0.000 2.368 165 S HA -0.205 4.264 4.470 -0.002 0.000 0.225 165 S C 2.303 176.841 174.600 -0.103 0.000 1.030 165 S CA 1.149 59.309 58.200 -0.067 0.000 0.999 165 S CB -0.530 62.655 63.200 -0.026 0.000 0.844 165 S HN 0.446 nan 8.310 nan 0.000 0.459 166 A N 1.111 123.850 122.820 -0.135 0.000 1.968 166 A HA 0.086 4.405 4.320 -0.002 0.000 0.217 166 A C 2.099 179.573 177.584 -0.182 0.000 1.169 166 A CA 1.417 53.363 52.037 -0.152 0.000 0.638 166 A CB -0.729 18.170 19.000 -0.169 0.000 0.812 166 A HN 0.565 nan 8.150 nan 0.000 0.446 167 L N -0.074 121.013 121.223 -0.227 0.000 2.027 167 L HA -0.015 4.324 4.340 -0.002 0.000 0.206 167 L C 2.594 179.395 176.870 -0.116 0.000 1.074 167 L CA 2.271 56.995 54.840 -0.193 0.000 0.745 167 L CB -0.995 40.950 42.059 -0.189 0.000 0.898 167 L HN 0.310 nan 8.230 nan 0.000 0.433 168 A N -1.410 121.345 122.820 -0.108 0.000 1.902 168 A HA -0.203 4.115 4.320 -0.002 0.000 0.217 168 A C 2.253 179.790 177.584 -0.078 0.000 1.181 168 A CA 2.371 54.399 52.037 -0.015 0.000 0.623 168 A CB -1.266 17.724 19.000 -0.017 0.000 0.818 168 A HN 0.537 nan 8.150 nan 0.000 0.443 169 T N -0.470 114.024 114.554 -0.101 0.000 2.777 169 T HA -0.113 4.235 4.350 -0.002 0.000 0.266 169 T C 2.046 176.642 174.700 -0.173 0.000 1.040 169 T CA 1.791 63.824 62.100 -0.111 0.000 1.141 169 T CB -0.149 68.666 68.868 -0.088 0.000 0.868 169 T HN 0.501 nan 8.240 nan 0.000 0.444 170 K N 1.248 121.532 120.400 -0.193 0.000 2.025 170 K HA 0.112 4.431 4.320 -0.002 0.000 0.207 170 K C 2.085 178.463 176.600 -0.370 0.000 1.049 170 K CA 1.057 57.203 56.287 -0.235 0.000 0.933 170 K CB -0.765 31.616 32.500 -0.197 0.000 0.714 170 K HN 0.260 nan 8.250 nan 0.000 0.438 171 L N 0.490 121.457 121.223 -0.427 0.000 2.043 171 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 171 L C 2.521 178.648 176.870 -1.238 0.000 1.075 171 L CA 1.306 55.657 54.840 -0.815 0.000 0.752 171 L CB -0.411 41.258 42.059 -0.650 0.000 0.891 171 L HN 0.180 nan 8.230 nan 0.000 0.432 172 R N -0.172 119.901 120.500 -0.711 0.000 2.091 172 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 172 R C 2.390 178.478 176.300 -0.352 0.000 1.136 172 R CA 1.987 57.831 56.100 -0.426 0.000 0.959 172 R CB -1.418 28.800 30.300 -0.137 0.000 0.856 172 R HN 0.574 nan 8.270 nan 0.000 0.437 173 T N -0.841 113.509 114.554 -0.339 0.000 2.788 173 T HA -0.049 4.300 4.350 -0.002 0.000 0.268 173 T C 2.141 176.635 174.700 -0.343 0.000 1.044 173 T CA 0.961 62.907 62.100 -0.257 0.000 1.139 173 T CB -0.311 68.433 68.868 -0.208 0.000 0.867 173 T HN 0.135 nan 8.240 nan 0.000 0.454 174 L N -0.999 119.869 121.223 -0.592 0.000 2.131 174 L HA 0.139 4.477 4.340 -0.002 0.000 0.206 174 L C 2.554 178.837 176.870 -0.978 0.000 1.087 174 L CA 0.692 55.028 54.840 -0.841 0.000 0.767 174 L CB -0.585 40.757 42.059 -1.195 0.000 0.917 174 L HN 0.122 nan 8.230 nan 0.000 0.441 175 F N 0.910 120.330 119.950 -0.884 0.000 2.154 175 F HA -0.236 4.290 4.527 -0.002 0.000 0.301 175 F C 2.650 178.314 175.800 -0.227 0.000 1.087 175 F CA 0.849 58.439 58.000 -0.684 0.000 1.274 175 F CB -1.346 37.455 39.000 -0.331 0.000 1.009 175 F HN 0.051 nan 8.300 nan 0.000 0.485 176 A N -0.229 122.596 122.820 0.007 0.000 2.131 176 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 176 A C 2.059 179.706 177.584 0.106 0.000 1.158 176 A CA 1.626 53.698 52.037 0.059 0.000 0.665 176 A CB -0.772 18.235 19.000 0.011 0.000 0.795 176 A HN 0.489 nan 8.150 nan 0.000 0.460 177 E N -0.114 120.158 120.200 0.120 0.000 2.285 177 E HA 0.097 4.446 4.350 -0.002 0.000 0.194 177 E C 1.405 178.248 176.600 0.406 0.000 0.997 177 E CA 0.061 56.616 56.400 0.259 0.000 0.845 177 E CB -0.115 29.796 29.700 0.350 0.000 0.782 177 E HN 0.585 nan 8.360 nan 0.000 0.491 178 G N 0.647 109.776 108.800 0.548 0.000 2.570 178 G HA2 0.086 4.045 3.960 -0.002 0.000 0.276 178 G HA3 0.086 4.045 3.960 -0.002 0.000 0.276 178 G C 0.646 175.759 174.900 0.356 0.000 1.346 178 G CA 0.335 45.812 45.100 0.627 0.000 1.034 178 G HN 0.194 nan 8.290 nan 0.000 0.512 179 T N -3.396 111.332 114.554 0.290 0.000 3.145 179 T HA 0.399 4.747 4.350 -0.002 0.000 0.281 179 T C 0.189 174.929 174.700 0.066 0.000 1.003 179 T CA -0.222 61.963 62.100 0.142 0.000 0.901 179 T CB -0.226 68.701 68.868 0.098 0.000 1.112 179 T HN 0.796 nan 8.240 nan 0.000 0.535 180 K N -0.078 120.346 120.400 0.039 0.000 2.548 180 K HA 0.484 4.803 4.320 -0.002 0.000 0.282 180 K C -1.257 175.224 176.600 -0.198 0.000 1.006 180 K CA -1.119 55.099 56.287 -0.115 0.000 0.892 180 K CB 1.334 33.699 32.500 -0.226 0.000 1.499 180 K HN 0.011 nan 8.250 nan 0.000 0.433 181 Q N 0.985 120.634 119.800 -0.251 0.000 2.337 181 Q HA 0.128 4.467 4.340 -0.002 0.000 0.270 181 Q C -1.445 174.128 176.000 -0.712 0.000 1.002 181 Q CA 0.027 55.606 55.803 -0.372 0.000 0.888 181 Q CB 0.381 28.906 28.738 -0.355 0.000 1.222 181 Q HN 0.504 nan 8.270 nan 0.000 0.400 182 Y N 2.122 122.029 120.300 -0.656 0.000 2.509 182 Y HA 0.407 4.955 4.550 -0.002 0.000 0.341 182 Y C -1.093 174.299 175.900 -0.846 0.000 1.038 182 Y CA -0.616 57.009 58.100 -0.791 0.000 1.089 182 Y CB 1.418 39.014 38.460 -1.440 0.000 1.241 182 Y HN 0.503 nan 8.280 nan 0.000 0.468 183 Y N 1.912 122.177 120.300 -0.060 0.000 2.446 183 Y HA 0.639 5.188 4.550 -0.002 0.000 0.345 183 Y C -0.762 175.195 175.900 0.096 0.000 0.984 183 Y CA -1.042 57.042 58.100 -0.027 0.000 1.058 183 Y CB 1.394 39.870 38.460 0.026 0.000 1.220 183 Y HN 0.244 nan 8.280 nan 0.000 0.455 184 L N 3.261 124.629 121.223 0.241 0.000 2.346 184 L HA 0.730 5.069 4.340 -0.002 0.000 0.276 184 L C -0.275 176.712 176.870 0.195 0.000 1.006 184 L CA -0.643 54.394 54.840 0.328 0.000 0.817 184 L CB 1.960 44.291 42.059 0.454 0.000 1.272 184 L HN 0.773 nan 8.230 nan 0.000 0.421 185 S N 1.638 117.505 115.700 0.279 0.000 2.671 185 S HA 0.962 5.430 4.470 -0.002 0.000 0.299 185 S C -0.766 174.035 174.600 0.335 0.000 1.116 185 S CA -0.689 57.636 58.200 0.209 0.000 0.912 185 S CB 2.496 65.843 63.200 0.245 0.000 1.130 185 S HN 0.755 nan 8.310 nan 0.000 0.501 186 A N -0.133 122.822 122.820 0.225 0.000 2.498 186 A HA 0.893 5.212 4.320 -0.002 0.000 0.298 186 A C -0.381 177.341 177.584 0.230 0.000 1.075 186 A CA -0.594 51.609 52.037 0.275 0.000 0.714 186 A CB 1.387 20.510 19.000 0.204 0.000 1.299 186 A HN 1.846 nan 8.150 nan 0.000 0.407 187 A N 2.748 125.717 122.820 0.249 0.000 3.215 187 A HA 0.647 4.966 4.320 -0.002 0.000 0.320 187 A C -2.506 175.104 177.584 0.045 0.000 1.084 187 A CA -1.379 50.796 52.037 0.230 0.000 0.969 187 A CB -0.378 18.828 19.000 0.344 0.000 1.064 187 A HN 0.540 nan 8.150 nan 0.000 0.513 188 P HA 0.122 nan 4.420 nan 0.000 0.272 188 P C -0.360 176.834 177.300 -0.177 0.000 1.230 188 P CA 0.093 63.146 63.100 -0.079 0.000 0.788 188 P CB 0.763 32.438 31.700 -0.041 0.000 0.949 189 Q N -0.075 119.645 119.800 -0.134 0.000 2.318 189 Q HA 0.145 4.484 4.340 -0.002 0.000 0.222 189 Q C 1.594 177.512 176.000 -0.136 0.000 1.003 189 Q CA -0.537 55.136 55.803 -0.215 0.000 0.936 189 Q CB 0.442 29.082 28.738 -0.163 0.000 1.204 189 Q HN 0.571 nan 8.270 nan 0.000 0.524 190 c N -2.165 116.298 118.600 -0.228 0.000 2.432 190 c HA 0.107 4.676 4.570 -0.002 0.000 0.280 190 c C -1.471 172.813 174.090 0.323 0.000 1.353 190 c CA -0.449 55.833 56.329 -0.079 0.000 1.766 190 c CB -1.816 40.507 42.510 -0.311 0.000 1.924 190 c HN 0.493 nan 8.230 nan 0.000 0.509 191 P HA 0.075 nan 4.420 nan 0.000 0.263 191 P C -0.782 176.641 177.300 0.205 0.000 1.195 191 P CA 0.931 64.194 63.100 0.272 0.000 0.762 191 P CB -0.085 31.763 31.700 0.246 0.000 0.799 192 Y N 5.930 126.227 120.300 -0.005 0.000 2.341 192 Y HA 0.486 5.035 4.550 -0.002 0.000 0.337 192 Y C -1.851 173.957 175.900 -0.153 0.000 1.014 192 Y CA -2.353 55.591 58.100 -0.260 0.000 1.111 192 Y CB 0.785 38.844 38.460 -0.668 0.000 1.194 192 Y HN 0.370 nan 8.280 nan 0.000 0.462 193 P HA 0.192 nan 4.420 nan 0.000 0.282 193 P C -1.391 175.637 177.300 -0.453 0.000 1.249 193 P CA -0.450 62.007 63.100 -1.073 0.000 0.806 193 P CB 1.170 32.391 31.700 -0.797 0.000 0.984 194 D N 0.636 120.813 120.400 -0.371 0.000 2.425 194 D HA 0.237 4.875 4.640 -0.002 0.000 0.247 194 D C 1.223 177.458 176.300 -0.109 0.000 1.147 194 D CA -0.067 53.860 54.000 -0.122 0.000 0.879 194 D CB 0.689 41.484 40.800 -0.008 0.000 1.179 194 D HN 0.364 nan 8.370 nan 0.000 0.456 195 A N 2.620 125.403 122.820 -0.062 0.000 2.119 195 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 195 A C 1.873 179.448 177.584 -0.016 0.000 1.153 195 A CA 0.928 52.940 52.037 -0.042 0.000 0.692 195 A CB 0.083 19.065 19.000 -0.029 0.000 0.799 195 A HN 0.508 nan 8.150 nan 0.000 0.458 196 S N -1.216 114.476 115.700 -0.014 0.000 2.566 196 S HA 0.051 4.520 4.470 -0.002 0.000 0.234 196 S C 1.405 176.000 174.600 -0.009 0.000 1.075 196 S CA 0.876 59.082 58.200 0.009 0.000 0.926 196 S CB 0.245 63.443 63.200 -0.003 0.000 0.811 196 S HN 0.834 nan 8.310 nan 0.000 0.518 197 V N -0.012 119.884 119.914 -0.031 0.000 3.427 197 V HA 0.534 4.653 4.120 -0.002 0.000 0.305 197 V C 1.662 177.743 176.094 -0.021 0.000 1.412 197 V CA 0.402 62.683 62.300 -0.031 0.000 1.086 197 V CB -0.447 31.365 31.823 -0.018 0.000 0.964 197 V HN 0.331 nan 8.190 nan 0.000 0.439 198 G N 1.280 110.045 108.800 -0.058 0.000 2.476 198 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.218 198 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.218 198 G C 1.100 175.973 174.900 -0.045 0.000 1.164 198 G CA 1.501 46.527 45.100 -0.124 0.000 0.768 198 G HN 0.591 nan 8.290 nan 0.000 0.560 199 D N -0.264 120.133 120.400 -0.004 0.000 2.097 199 D HA -0.111 4.528 4.640 -0.002 0.000 0.195 199 D C 2.373 178.700 176.300 0.045 0.000 0.989 199 D CA 0.873 54.890 54.000 0.027 0.000 0.827 199 D CB -0.274 40.550 40.800 0.040 0.000 0.966 199 D HN 0.140 nan 8.370 nan 0.000 0.456 200 L N 0.384 121.634 121.223 0.044 0.000 1.997 200 L HA -0.185 4.153 4.340 -0.002 0.000 0.216 200 L C 2.168 179.086 176.870 0.079 0.000 1.074 200 L CA 1.767 56.625 54.840 0.030 0.000 0.763 200 L CB -0.793 41.252 42.059 -0.022 0.000 0.890 200 L HN 0.223 nan 8.230 nan 0.000 0.434 201 L N -0.931 120.353 121.223 0.102 0.000 2.131 201 L HA -0.201 4.137 4.340 -0.002 0.000 0.210 201 L C 2.420 179.504 176.870 0.356 0.000 1.092 201 L CA 1.440 56.410 54.840 0.216 0.000 0.759 201 L CB -0.495 41.601 42.059 0.061 0.000 0.903 201 L HN 0.395 nan 8.230 nan 0.000 0.435 202 E N -0.375 119.967 120.200 0.236 0.000 2.230 202 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 202 E C 0.955 177.629 176.600 0.123 0.000 0.987 202 E CA 0.771 57.301 56.400 0.218 0.000 0.841 202 E CB 0.140 29.927 29.700 0.145 0.000 0.783 202 E HN 0.523 nan 8.360 nan 0.000 0.481 203 N N -0.722 118.032 118.700 0.089 0.000 2.159 203 N HA 0.224 4.962 4.740 -0.002 0.000 0.217 203 N C -0.814 174.717 175.510 0.034 0.000 1.223 203 N CA -0.081 52.997 53.050 0.047 0.000 0.896 203 N CB 1.723 40.226 38.487 0.026 0.000 1.064 203 N HN -0.015 nan 8.380 nan 0.000 0.518 204 A N -0.063 122.789 122.820 0.055 0.000 2.479 204 A HA 0.473 4.792 4.320 -0.002 0.000 0.296 204 A C -1.627 175.998 177.584 0.068 0.000 1.121 204 A CA -0.600 51.462 52.037 0.042 0.000 0.743 204 A CB 1.159 20.174 19.000 0.024 0.000 1.323 204 A HN 0.047 nan 8.150 nan 0.000 0.415 205 D N 1.441 121.876 120.400 0.057 0.000 2.365 205 D HA 0.399 5.038 4.640 -0.002 0.000 0.237 205 D C -0.693 175.659 176.300 0.088 0.000 1.190 205 D CA 0.072 54.109 54.000 0.062 0.000 0.867 205 D CB 0.122 40.947 40.800 0.042 0.000 1.050 205 D HN 0.217 nan 8.370 nan 0.000 0.491 206 I N 3.650 124.277 120.570 0.095 0.000 2.433 206 I HA 0.160 4.329 4.170 -0.002 0.000 0.292 206 I C 1.185 177.304 176.117 0.004 0.000 1.001 206 I CA -0.606 60.753 61.300 0.097 0.000 1.119 206 I CB 1.878 39.972 38.000 0.157 0.000 1.289 206 I HN 0.361 nan 8.210 nan 0.000 0.438 207 D N 4.621 124.925 120.400 -0.160 0.000 2.120 207 D HA -0.007 4.632 4.640 -0.002 0.000 0.202 207 D C -0.262 175.770 176.300 -0.447 0.000 0.972 207 D CA 1.833 55.554 54.000 -0.465 0.000 0.837 207 D CB 0.322 40.549 40.800 -0.956 0.000 0.989 207 D HN 0.242 nan 8.370 nan 0.000 0.469 208 F N -0.173 119.767 119.950 -0.018 0.000 2.556 208 F HA 0.551 5.077 4.527 -0.002 0.000 0.314 208 F C -0.138 175.416 175.800 -0.410 0.000 1.106 208 F CA -1.870 55.971 58.000 -0.266 0.000 0.911 208 F CB 1.798 40.300 39.000 -0.830 0.000 1.190 208 F HN -0.279 nan 8.300 nan 0.000 0.448 209 A N 2.800 125.581 122.820 -0.065 0.000 2.277 209 A HA 0.723 5.042 4.320 -0.002 0.000 0.318 209 A C -1.507 176.004 177.584 -0.122 0.000 1.339 209 A CA -0.423 51.545 52.037 -0.115 0.000 0.875 209 A CB -0.312 18.693 19.000 0.008 0.000 1.158 209 A HN 0.489 nan 8.150 nan 0.000 0.514 210 F N 3.321 123.339 119.950 0.114 0.000 2.406 210 F HA 0.359 4.885 4.527 -0.002 0.000 0.358 210 F C 0.207 176.022 175.800 0.025 0.000 1.161 210 F CA -0.807 57.271 58.000 0.129 0.000 1.185 210 F CB 0.164 39.244 39.000 0.133 0.000 1.421 210 F HN 0.360 nan 8.300 nan 0.000 0.576 211 I N 3.009 123.608 120.570 0.048 0.000 2.371 211 I HA 0.160 4.328 4.170 -0.002 0.000 0.290 211 I C 0.086 175.997 176.117 -0.343 0.000 1.028 211 I CA -0.446 60.585 61.300 -0.448 0.000 1.345 211 I CB 0.773 38.171 38.000 -1.003 0.000 1.407 211 I HN 0.416 nan 8.210 nan 0.000 0.501 212 Q N 6.272 125.806 119.800 -0.443 0.000 2.369 212 Q HA 0.209 4.548 4.340 -0.002 0.000 0.247 212 Q C -0.841 174.782 176.000 -0.629 0.000 1.083 212 Q CA -0.045 55.431 55.803 -0.544 0.000 0.905 212 Q CB 0.324 28.551 28.738 -0.852 0.000 1.305 212 Q HN 0.517 nan 8.270 nan 0.000 0.465 213 F N 3.934 123.887 119.950 0.005 0.000 2.752 213 F HA 0.194 4.720 4.527 -0.002 0.000 0.332 213 F C -0.507 175.422 175.800 0.214 0.000 1.188 213 F CA -0.590 57.498 58.000 0.146 0.000 1.296 213 F CB -0.334 38.852 39.000 0.309 0.000 1.526 213 F HN 0.413 nan 8.300 nan 0.000 0.576 214 Y N -3.377 117.023 120.300 0.166 0.000 2.713 214 Y HA 0.345 4.893 4.550 -0.002 0.000 0.335 214 Y C 0.208 176.148 175.900 0.067 0.000 1.222 214 Y CA -2.340 55.836 58.100 0.126 0.000 1.061 214 Y CB 0.391 38.933 38.460 0.137 0.000 1.314 214 Y HN -0.027 nan 8.280 nan 0.000 0.453 215 N N 0.512 119.356 118.700 0.240 0.000 2.693 215 N HA -0.227 4.511 4.740 -0.002 0.000 0.249 215 N C -1.325 174.224 175.510 0.065 0.000 1.119 215 N CA 1.414 54.538 53.050 0.123 0.000 0.717 215 N CB -1.188 37.352 38.487 0.089 0.000 1.071 215 N HN 0.815 nan 8.380 nan 0.000 0.555 216 N N -1.190 117.559 118.700 0.081 0.000 2.710 216 N HA 0.084 4.823 4.740 -0.002 0.000 0.257 216 N C 0.861 176.436 175.510 0.109 0.000 1.327 216 N CA -0.461 52.642 53.050 0.087 0.000 0.861 216 N CB 0.610 39.102 38.487 0.009 0.000 1.532 216 N HN 0.070 nan 8.380 nan 0.000 0.499 217 Y N -0.163 120.207 120.300 0.117 0.000 2.315 217 Y HA -0.100 4.449 4.550 -0.002 0.000 0.288 217 Y C 1.668 177.681 175.900 0.188 0.000 1.154 217 Y CA 1.105 59.284 58.100 0.131 0.000 1.229 217 Y CB -0.669 37.855 38.460 0.107 0.000 0.980 217 Y HN 0.481 nan 8.280 nan 0.000 0.540 218 c N 1.334 119.501 118.600 -0.720 0.000 2.525 218 c HA 0.506 5.075 4.570 -0.002 0.000 0.313 218 c C 1.260 175.472 174.090 0.204 0.000 1.311 218 c CA -1.077 54.966 56.329 -0.477 0.000 1.725 218 c CB -2.449 39.667 42.510 -0.657 0.000 1.926 218 c HN 0.560 nan 8.230 nan 0.000 0.595 219 S N 0.655 116.468 115.700 0.188 0.000 2.598 219 S HA 0.264 4.732 4.470 -0.002 0.000 0.256 219 S C 1.178 175.882 174.600 0.173 0.000 1.350 219 S CA 0.011 58.380 58.200 0.281 0.000 0.984 219 S CB 0.607 63.924 63.200 0.195 0.000 0.930 219 S HN 0.275 nan 8.310 nan 0.000 0.577 220 V N 1.665 121.512 119.914 -0.112 0.000 2.282 220 V HA -0.193 3.926 4.120 -0.002 0.000 0.249 220 V C 2.716 178.688 176.094 -0.204 0.000 1.057 220 V CA 2.438 64.408 62.300 -0.550 0.000 1.032 220 V CB -1.540 29.901 31.823 -0.637 0.000 0.645 220 V HN 1.051 nan 8.190 nan 0.000 0.447 221 S N -0.607 115.046 115.700 -0.078 0.000 2.607 221 S HA 0.207 4.676 4.470 -0.002 0.000 0.224 221 S C 1.033 175.664 174.600 0.052 0.000 0.969 221 S CA 0.446 58.637 58.200 -0.015 0.000 0.927 221 S CB 0.043 63.240 63.200 -0.006 0.000 0.772 221 S HN 0.599 nan 8.310 nan 0.000 0.533 222 G N 0.992 109.848 108.800 0.093 0.000 3.271 222 G HA2 0.421 4.380 3.960 -0.002 0.000 0.174 222 G HA3 0.421 4.380 3.960 -0.002 0.000 0.174 222 G C -0.658 174.351 174.900 0.181 0.000 1.385 222 G CA -0.812 44.372 45.100 0.140 0.000 0.979 222 G HN 0.371 nan 8.290 nan 0.000 0.610 223 Q N 0.555 120.488 119.800 0.222 0.000 3.091 223 Q HA 0.288 4.627 4.340 -0.002 0.000 0.301 223 Q C -0.925 175.231 176.000 0.259 0.000 1.337 223 Q CA -0.606 55.354 55.803 0.261 0.000 1.083 223 Q CB 0.608 29.571 28.738 0.376 0.000 1.477 223 Q HN 0.296 nan 8.270 nan 0.000 0.537 224 F N 3.297 123.304 119.950 0.095 0.000 2.593 224 F HA -0.073 4.453 4.527 -0.002 0.000 0.393 224 F C 0.599 176.512 175.800 0.188 0.000 1.037 224 F CA -0.130 57.936 58.000 0.110 0.000 1.195 224 F CB 0.419 39.436 39.000 0.028 0.000 1.034 224 F HN 0.416 nan 8.300 nan 0.000 0.552 225 N N 6.581 125.306 118.700 0.042 0.000 2.401 225 N HA -0.075 4.663 4.740 -0.002 0.000 0.264 225 N C 1.438 177.007 175.510 0.098 0.000 1.238 225 N CA -0.440 52.654 53.050 0.073 0.000 0.889 225 N CB -1.016 37.591 38.487 0.201 0.000 1.196 225 N HN 0.860 nan 8.380 nan 0.000 0.511 226 W N 1.664 122.603 121.300 -0.603 0.000 2.305 226 W HA -0.230 4.428 4.660 -0.002 0.000 0.308 226 W C 0.054 176.551 176.519 -0.037 0.000 1.226 226 W CA 1.629 58.777 57.345 -0.327 0.000 1.253 226 W CB 0.010 28.998 29.460 -0.786 0.000 1.146 226 W HN 0.147 nan 8.180 nan 0.000 0.507 227 D N -0.465 119.956 120.400 0.035 0.000 2.149 227 D HA -0.166 4.473 4.640 -0.002 0.000 0.198 227 D C 2.135 178.382 176.300 -0.088 0.000 0.990 227 D CA 2.305 56.310 54.000 0.009 0.000 0.839 227 D CB -0.628 40.182 40.800 0.017 0.000 0.948 227 D HN 0.103 nan 8.370 nan 0.000 0.460 228 T N -0.695 113.777 114.554 -0.136 0.000 2.777 228 T HA -0.141 4.207 4.350 -0.002 0.000 0.266 228 T C 1.666 176.083 174.700 -0.472 0.000 1.040 228 T CA 0.858 62.757 62.100 -0.335 0.000 1.141 228 T CB -0.423 68.196 68.868 -0.415 0.000 0.868 228 T HN 0.306 nan 8.240 nan 0.000 0.444 229 W N 0.821 121.961 121.300 -0.267 0.000 2.374 229 W HA 0.069 4.728 4.660 -0.002 0.000 0.288 229 W C 2.047 178.436 176.519 -0.216 0.000 1.218 229 W CA -0.111 57.086 57.345 -0.246 0.000 1.245 229 W CB -0.599 28.674 29.460 -0.311 0.000 1.126 229 W HN 0.149 nan 8.180 nan 0.000 0.545 230 L N 0.080 121.220 121.223 -0.139 0.000 2.056 230 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 230 L C 2.303 179.140 176.870 -0.055 0.000 1.078 230 L CA 2.080 56.866 54.840 -0.090 0.000 0.749 230 L CB -1.251 40.781 42.059 -0.046 0.000 0.901 230 L HN -0.150 nan 8.230 nan 0.000 0.433 231 T N -1.464 113.029 114.554 -0.102 0.000 2.684 231 T HA -0.284 4.065 4.350 -0.002 0.000 0.267 231 T C 1.669 176.290 174.700 -0.133 0.000 1.036 231 T CA 1.922 63.949 62.100 -0.120 0.000 1.148 231 T CB -0.601 68.168 68.868 -0.165 0.000 0.863 231 T HN 0.517 nan 8.240 nan 0.000 0.436 232 Y N 2.270 122.405 120.300 -0.276 0.000 2.128 232 Y HA -0.136 4.413 4.550 -0.002 0.000 0.284 232 Y C 2.491 178.375 175.900 -0.027 0.000 1.154 232 Y CA 1.163 59.147 58.100 -0.193 0.000 1.149 232 Y CB -0.784 37.531 38.460 -0.241 0.000 0.976 232 Y HN 0.166 nan 8.280 nan 0.000 0.505 233 A N 0.350 123.049 122.820 -0.201 0.000 1.902 233 A HA -0.222 4.096 4.320 -0.002 0.000 0.217 233 A C 2.118 179.573 177.584 -0.215 0.000 1.181 233 A CA 1.932 53.823 52.037 -0.243 0.000 0.623 233 A CB -0.719 18.303 19.000 0.036 0.000 0.818 233 A HN 0.713 nan 8.150 nan 0.000 0.443 234 Q N -1.172 118.548 119.800 -0.133 0.000 2.187 234 Q HA -0.073 4.266 4.340 -0.002 0.000 0.199 234 Q C 1.975 177.912 176.000 -0.106 0.000 0.957 234 Q CA 1.778 57.528 55.803 -0.088 0.000 0.857 234 Q CB -0.052 28.659 28.738 -0.045 0.000 0.929 234 Q HN 0.871 nan 8.270 nan 0.000 0.453 235 T N -4.673 109.796 114.554 -0.141 0.000 2.954 235 T HA 0.189 4.538 4.350 -0.002 0.000 0.252 235 T C 1.589 176.218 174.700 -0.118 0.000 0.983 235 T CA 0.024 62.060 62.100 -0.106 0.000 0.941 235 T CB 0.202 69.023 68.868 -0.078 0.000 1.141 235 T HN -0.010 nan 8.240 nan 0.000 0.500 236 V N 1.077 120.871 119.914 -0.201 0.000 3.013 236 V HA 0.322 4.441 4.120 -0.002 0.000 0.238 236 V C 1.355 177.309 176.094 -0.233 0.000 1.161 236 V CA 0.383 62.594 62.300 -0.148 0.000 1.170 236 V CB 0.363 32.189 31.823 0.006 0.000 0.917 236 V HN 0.515 nan 8.190 nan 0.000 0.478 237 S N 1.610 116.959 115.700 -0.584 0.000 2.544 237 S HA 0.044 4.513 4.470 -0.002 0.000 0.290 237 S C -1.184 173.335 174.600 -0.136 0.000 1.276 237 S CA -0.750 57.193 58.200 -0.428 0.000 1.075 237 S CB 0.921 63.802 63.200 -0.531 0.000 0.849 237 S HN 0.178 nan 8.310 nan 0.000 0.494 238 P HA -0.050 nan 4.420 nan 0.000 0.220 238 P C -0.045 177.249 177.300 -0.009 0.000 1.148 238 P CA 0.783 63.878 63.100 -0.008 0.000 0.803 238 P CB 0.035 31.748 31.700 0.022 0.000 0.782 239 N N -0.062 118.638 118.700 0.001 0.000 2.500 239 N HA 0.058 4.797 4.740 -0.002 0.000 0.236 239 N C 0.746 176.248 175.510 -0.014 0.000 1.022 239 N CA -0.030 53.024 53.050 0.006 0.000 0.935 239 N CB 0.143 38.648 38.487 0.030 0.000 1.147 239 N HN -0.173 nan 8.380 nan 0.000 0.512 240 K N 1.867 122.256 120.400 -0.019 0.000 2.211 240 K HA -0.137 4.182 4.320 -0.002 0.000 0.203 240 K C 0.435 177.039 176.600 0.007 0.000 1.050 240 K CA 1.143 57.415 56.287 -0.026 0.000 0.945 240 K CB -0.076 32.412 32.500 -0.020 0.000 0.732 240 K HN 0.730 nan 8.250 nan 0.000 0.451 241 N N 0.660 119.380 118.700 0.032 0.000 2.320 241 N HA 0.075 4.813 4.740 -0.002 0.000 0.237 241 N C 0.113 175.680 175.510 0.094 0.000 1.129 241 N CA -0.312 52.777 53.050 0.064 0.000 0.854 241 N CB 0.030 38.559 38.487 0.069 0.000 1.083 241 N HN 0.034 nan 8.380 nan 0.000 0.504 242 I N 0.978 121.600 120.570 0.087 0.000 2.880 242 I HA -0.107 4.062 4.170 -0.002 0.000 0.296 242 I C -0.302 175.932 176.117 0.195 0.000 1.220 242 I CA 0.312 61.695 61.300 0.137 0.000 1.435 242 I CB 0.467 38.564 38.000 0.161 0.000 1.339 242 I HN 0.195 nan 8.210 nan 0.000 0.583 243 K N 8.563 129.138 120.400 0.291 0.000 2.235 243 K HA 0.458 4.777 4.320 -0.002 0.000 0.266 243 K C -0.946 175.869 176.600 0.358 0.000 0.980 243 K CA -0.518 55.953 56.287 0.307 0.000 0.849 243 K CB 1.567 34.309 32.500 0.403 0.000 1.098 243 K HN 0.550 nan 8.250 nan 0.000 0.445 244 L N 3.453 124.825 121.223 0.247 0.000 2.312 244 L HA 0.466 4.805 4.340 -0.002 0.000 0.281 244 L C -0.304 176.788 176.870 0.369 0.000 1.070 244 L CA -0.669 54.333 54.840 0.271 0.000 0.805 244 L CB 0.294 42.361 42.059 0.012 0.000 1.174 244 L HN 0.329 nan 8.230 nan 0.000 0.434 245 F N 2.455 122.612 119.950 0.344 0.000 2.495 245 F HA 0.361 4.887 4.527 -0.002 0.000 0.327 245 F C -0.041 176.170 175.800 0.685 0.000 1.103 245 F CA -0.763 57.505 58.000 0.447 0.000 0.949 245 F CB 1.877 41.138 39.000 0.436 0.000 1.142 245 F HN 0.204 nan 8.300 nan 0.000 0.457 246 L N 3.599 125.315 121.223 0.822 0.000 2.363 246 L HA 0.518 4.857 4.340 -0.002 0.000 0.286 246 L C 0.245 177.521 176.870 0.676 0.000 1.106 246 L CA 0.145 55.450 54.840 0.776 0.000 0.859 246 L CB -0.375 41.916 42.059 0.386 0.000 1.223 246 L HN 0.616 nan 8.230 nan 0.000 0.446 247 G N 6.524 115.788 108.800 0.772 0.000 2.325 247 G HA2 0.561 4.519 3.960 -0.002 0.000 0.298 247 G HA3 0.561 4.519 3.960 -0.002 0.000 0.298 247 G C -0.925 174.405 174.900 0.717 0.000 1.134 247 G CA -0.478 45.004 45.100 0.637 0.000 0.876 247 G HN 0.576 nan 8.290 nan 0.000 0.452 248 L N 3.014 124.567 121.223 0.551 0.000 2.393 248 L HA 0.434 4.773 4.340 -0.002 0.000 0.260 248 L C -2.449 174.428 176.870 0.012 0.000 1.002 248 L CA -2.374 52.684 54.840 0.363 0.000 0.818 248 L CB 3.173 45.420 42.059 0.314 0.000 1.369 248 L HN 0.298 nan 8.230 nan 0.000 0.412 249 P HA 0.094 nan 4.420 nan 0.000 0.271 249 P C 0.478 177.808 177.300 0.049 0.000 1.218 249 P CA -0.145 62.834 63.100 -0.203 0.000 0.780 249 P CB 0.839 32.422 31.700 -0.195 0.000 0.901 250 G N 0.717 109.513 108.800 -0.007 0.000 2.744 250 G HA2 0.134 4.092 3.960 -0.002 0.000 0.211 250 G HA3 0.134 4.092 3.960 -0.002 0.000 0.211 250 G C 0.084 174.800 174.900 -0.306 0.000 1.143 250 G CA 0.422 45.516 45.100 -0.010 0.000 0.788 250 G HN 0.681 nan 8.290 nan 0.000 0.534 251 S N -1.964 113.449 115.700 -0.479 0.000 2.567 251 S HA 0.673 5.142 4.470 -0.002 0.000 0.270 251 S C -0.433 173.407 174.600 -1.266 0.000 1.152 251 S CA -0.187 57.457 58.200 -0.926 0.000 0.835 251 S CB 1.178 64.085 63.200 -0.488 0.000 1.115 251 S HN 0.901 nan 8.310 nan 0.000 0.459 252 A N 1.737 123.491 122.820 -1.776 0.000 2.483 252 A HA 0.592 4.910 4.320 -0.002 0.000 0.238 252 A C 1.320 178.656 177.584 -0.413 0.000 1.070 252 A CA 0.754 52.290 52.037 -0.835 0.000 0.770 252 A CB -0.848 17.872 19.000 -0.466 0.000 1.008 252 A HN 2.593 nan 8.150 nan 0.000 0.497 253 S N -0.675 114.903 115.700 -0.205 0.000 3.261 253 S HA -0.210 4.259 4.470 -0.002 0.000 0.287 253 S C 0.951 175.495 174.600 -0.094 0.000 1.281 253 S CA 1.454 59.580 58.200 -0.124 0.000 1.053 253 S CB -1.956 61.169 63.200 -0.125 0.000 1.251 253 S HN 2.442 nan 8.310 nan 0.000 0.659 254 A N 0.320 123.070 122.820 -0.118 0.000 2.095 254 A HA 0.794 5.113 4.320 -0.002 0.000 0.212 254 A C 1.127 178.754 177.584 0.071 0.000 1.162 254 A CA 1.208 53.251 52.037 0.010 0.000 0.753 254 A CB -0.153 18.833 19.000 -0.024 0.000 0.840 254 A HN 2.114 nan 8.150 nan 0.000 0.468 255 A N -2.633 120.181 122.820 -0.011 0.000 2.583 255 A HA 0.585 4.904 4.320 -0.002 0.000 0.289 255 A C 1.076 178.684 177.584 0.040 0.000 1.151 255 A CA 0.121 52.172 52.037 0.025 0.000 0.695 255 A CB -0.138 18.877 19.000 0.025 0.000 1.290 255 A HN 0.581 nan 8.150 nan 0.000 0.419 256 G N -0.269 108.573 108.800 0.071 0.000 2.408 256 G HA2 0.324 4.283 3.960 -0.002 0.000 0.217 256 G HA3 0.324 4.283 3.960 -0.002 0.000 0.217 256 G C 0.640 175.588 174.900 0.079 0.000 1.150 256 G CA 1.635 46.772 45.100 0.062 0.000 0.776 256 G HN 1.961 nan 8.290 nan 0.000 0.542 257 S N -3.488 112.285 115.700 0.122 0.000 2.547 257 S HA 0.549 5.017 4.470 -0.002 0.000 0.270 257 S C 0.183 174.906 174.600 0.206 0.000 1.150 257 S CA 0.363 58.649 58.200 0.143 0.000 0.850 257 S CB 1.589 64.864 63.200 0.125 0.000 1.118 257 S HN 1.638 nan 8.310 nan 0.000 0.461 258 G N 0.209 109.124 108.800 0.192 0.000 2.192 258 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.193 258 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.193 258 G C -0.281 174.734 174.900 0.191 0.000 0.999 258 G CA -0.095 45.133 45.100 0.212 0.000 0.659 258 G HN 1.532 nan 8.290 nan 0.000 0.503 259 Y N 1.561 121.884 120.300 0.037 0.000 2.425 259 Y HA 0.592 5.141 4.550 -0.002 0.000 0.331 259 Y C 0.317 176.217 175.900 0.001 0.000 1.157 259 Y CA -0.512 57.577 58.100 -0.019 0.000 1.372 259 Y CB 0.384 38.788 38.460 -0.093 0.000 1.253 259 Y HN 0.163 nan 8.280 nan 0.000 0.536 260 I N 6.157 126.290 120.570 -0.728 0.000 2.382 260 I HA 0.167 4.336 4.170 -0.002 0.000 0.285 260 I C 0.440 176.126 176.117 -0.718 0.000 1.007 260 I CA -0.202 60.774 61.300 -0.541 0.000 1.142 260 I CB 1.562 39.425 38.000 -0.228 0.000 1.289 260 I HN 0.775 nan 8.210 nan 0.000 0.453 261 S N 1.570 116.935 115.700 -0.559 0.000 2.524 261 S HA 0.080 4.549 4.470 -0.002 0.000 0.215 261 S C 0.512 175.059 174.600 -0.089 0.000 0.986 261 S CA -0.285 57.760 58.200 -0.258 0.000 0.911 261 S CB 0.005 63.155 63.200 -0.084 0.000 0.805 261 S HN 0.605 nan 8.310 nan 0.000 0.501 262 D N 3.270 123.603 120.400 -0.112 0.000 2.365 262 D HA 0.197 4.836 4.640 -0.002 0.000 0.237 262 D C 1.378 177.629 176.300 -0.081 0.000 1.190 262 D CA 0.234 54.189 54.000 -0.076 0.000 0.867 262 D CB 1.526 42.280 40.800 -0.077 0.000 1.050 262 D HN 0.309 nan 8.370 nan 0.000 0.491 263 T N 0.238 114.755 114.554 -0.062 0.000 2.915 263 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 263 T C 1.723 176.373 174.700 -0.084 0.000 1.071 263 T CA 1.041 63.096 62.100 -0.075 0.000 1.132 263 T CB -0.067 68.765 68.868 -0.060 0.000 0.878 263 T HN 0.223 nan 8.240 nan 0.000 0.479 264 S N 1.908 117.565 115.700 -0.072 0.000 2.368 264 S HA 0.028 4.497 4.470 -0.002 0.000 0.224 264 S C 1.827 176.372 174.600 -0.093 0.000 1.029 264 S CA 0.841 58.997 58.200 -0.074 0.000 0.988 264 S CB -0.631 62.534 63.200 -0.058 0.000 0.838 264 S HN 0.314 nan 8.310 nan 0.000 0.462 265 L N 2.021 123.183 121.223 -0.100 0.000 2.027 265 L HA 0.069 4.408 4.340 -0.002 0.000 0.206 265 L C 2.092 178.865 176.870 -0.162 0.000 1.074 265 L CA 1.417 56.181 54.840 -0.127 0.000 0.745 265 L CB -0.844 41.138 42.059 -0.128 0.000 0.898 265 L HN 0.262 nan 8.230 nan 0.000 0.433 266 L N -0.665 120.464 121.223 -0.156 0.000 1.997 266 L HA -0.317 4.022 4.340 -0.002 0.000 0.216 266 L C 2.551 179.319 176.870 -0.170 0.000 1.074 266 L CA 1.921 56.659 54.840 -0.169 0.000 0.763 266 L CB -0.666 41.301 42.059 -0.155 0.000 0.890 266 L HN 0.376 nan 8.230 nan 0.000 0.434 267 E N -0.290 119.825 120.200 -0.141 0.000 2.051 267 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 267 E C 2.304 178.816 176.600 -0.147 0.000 0.991 267 E CA 1.701 58.022 56.400 -0.132 0.000 0.799 267 E CB -0.035 29.603 29.700 -0.102 0.000 0.748 267 E HN 0.574 nan 8.360 nan 0.000 0.449 268 S N 0.215 115.833 115.700 -0.137 0.000 2.368 268 S HA -0.146 4.323 4.470 -0.002 0.000 0.224 268 S C 2.147 176.642 174.600 -0.175 0.000 1.029 268 S CA 1.520 59.640 58.200 -0.133 0.000 0.988 268 S CB -0.671 62.467 63.200 -0.104 0.000 0.838 268 S HN 0.116 nan 8.310 nan 0.000 0.462 269 T N 3.124 117.549 114.554 -0.215 0.000 2.652 269 T HA 0.016 4.365 4.350 -0.002 0.000 0.267 269 T C 1.772 176.256 174.700 -0.359 0.000 1.039 269 T CA 1.697 63.626 62.100 -0.285 0.000 1.153 269 T CB -0.584 68.060 68.868 -0.373 0.000 0.863 269 T HN 0.375 nan 8.240 nan 0.000 0.428 270 I N 1.356 121.718 120.570 -0.346 0.000 2.163 270 I HA -0.212 3.957 4.170 -0.002 0.000 0.243 270 I C 2.959 178.815 176.117 -0.437 0.000 1.085 270 I CA 1.199 62.238 61.300 -0.434 0.000 1.347 270 I CB -0.552 37.283 38.000 -0.274 0.000 1.044 270 I HN 0.204 nan 8.210 nan 0.000 0.408 271 A N 0.383 123.034 122.820 -0.281 0.000 1.917 271 A HA -0.299 4.019 4.320 -0.002 0.000 0.219 271 A C 1.925 179.371 177.584 -0.230 0.000 1.182 271 A CA 2.447 54.352 52.037 -0.219 0.000 0.633 271 A CB -0.729 18.183 19.000 -0.147 0.000 0.819 271 A HN 0.368 nan 8.150 nan 0.000 0.448 272 D N -0.241 120.014 120.400 -0.242 0.000 2.097 272 D HA -0.127 4.511 4.640 -0.002 0.000 0.195 272 D C 1.923 178.050 176.300 -0.289 0.000 0.989 272 D CA 1.775 55.653 54.000 -0.204 0.000 0.827 272 D CB -0.232 40.475 40.800 -0.154 0.000 0.966 272 D HN 0.709 nan 8.370 nan 0.000 0.456 273 I N -2.623 117.625 120.570 -0.537 0.000 3.035 273 I HA 0.217 4.386 4.170 -0.002 0.000 0.271 273 I C 1.897 177.601 176.117 -0.687 0.000 1.190 273 I CA 0.415 61.248 61.300 -0.779 0.000 1.472 273 I CB -0.121 36.930 38.000 -1.581 0.000 1.116 273 I HN -0.161 nan 8.210 nan 0.000 0.443 274 A N 1.970 124.310 122.820 -0.801 0.000 2.248 274 A HA -0.072 4.247 4.320 -0.002 0.000 0.210 274 A C 2.434 179.955 177.584 -0.106 0.000 1.174 274 A CA 1.312 53.055 52.037 -0.489 0.000 0.750 274 A CB -0.842 17.933 19.000 -0.376 0.000 0.780 274 A HN 0.688 nan 8.150 nan 0.000 0.478 275 S N 0.343 115.983 115.700 -0.101 0.000 2.399 275 S HA -0.069 4.399 4.470 -0.002 0.000 0.231 275 S C 1.233 175.865 174.600 0.054 0.000 1.022 275 S CA 0.823 59.014 58.200 -0.016 0.000 0.983 275 S CB -0.761 62.427 63.200 -0.019 0.000 0.803 275 S HN 0.913 nan 8.310 nan 0.000 0.480 276 S N 1.179 116.946 115.700 0.113 0.000 2.654 276 S HA 0.511 4.980 4.470 -0.002 0.000 0.283 276 S C 1.087 175.797 174.600 0.183 0.000 1.180 276 S CA -0.147 58.145 58.200 0.154 0.000 1.021 276 S CB 1.621 64.937 63.200 0.193 0.000 1.018 276 S HN 0.456 nan 8.310 nan 0.000 0.532 277 S N 1.467 117.253 115.700 0.143 0.000 2.469 277 S HA -0.089 4.380 4.470 -0.002 0.000 0.238 277 S C 1.494 176.190 174.600 0.160 0.000 0.998 277 S CA 1.042 59.321 58.200 0.133 0.000 0.957 277 S CB -0.898 62.359 63.200 0.095 0.000 0.764 277 S HN 0.646 nan 8.310 nan 0.000 0.514 278 S N 0.734 116.554 115.700 0.200 0.000 2.522 278 S HA 0.255 4.723 4.470 -0.002 0.000 0.227 278 S C 0.177 174.963 174.600 0.309 0.000 0.986 278 S CA -0.205 58.126 58.200 0.219 0.000 0.929 278 S CB -0.413 62.905 63.200 0.197 0.000 0.769 278 S HN 0.661 nan 8.310 nan 0.000 0.529 279 F N 2.190 122.261 119.950 0.202 0.000 2.472 279 F HA 0.534 5.060 4.527 -0.002 0.000 0.364 279 F C 1.112 176.891 175.800 -0.034 0.000 1.090 279 F CA -0.845 57.268 58.000 0.188 0.000 1.188 279 F CB 0.675 39.761 39.000 0.143 0.000 1.105 279 F HN 0.003 nan 8.300 nan 0.000 0.536 280 G N 2.819 111.026 108.800 -0.988 0.000 2.709 280 G HA2 0.468 4.427 3.960 -0.002 0.000 0.208 280 G HA3 0.468 4.427 3.960 -0.002 0.000 0.208 280 G C 0.492 174.299 174.900 -1.821 0.000 1.129 280 G CA 0.389 44.703 45.100 -1.309 0.000 0.793 280 G HN 1.325 nan 8.290 nan 0.000 0.524 281 G N -0.615 106.886 108.800 -2.166 0.000 2.291 281 G HA2 0.152 4.111 3.960 -0.002 0.000 0.249 281 G HA3 0.152 4.111 3.960 -0.002 0.000 0.249 281 G C -1.588 173.127 174.900 -0.309 0.000 1.340 281 G CA -0.644 43.791 45.100 -1.107 0.000 1.017 281 G HN 0.329 nan 8.290 nan 0.000 0.470 282 I N 1.317 121.975 120.570 0.147 0.000 2.509 282 I HA 0.666 4.835 4.170 -0.002 0.000 0.293 282 I C 0.445 176.805 176.117 0.405 0.000 1.020 282 I CA -0.852 60.641 61.300 0.322 0.000 1.088 282 I CB 2.043 40.145 38.000 0.170 0.000 1.267 282 I HN 0.926 nan 8.210 nan 0.000 0.430 283 A N 7.195 130.266 122.820 0.419 0.000 2.337 283 A HA 0.915 5.234 4.320 -0.002 0.000 0.329 283 A C -1.026 176.707 177.584 0.248 0.000 1.146 283 A CA -0.470 51.689 52.037 0.204 0.000 0.800 283 A CB 1.017 20.127 19.000 0.185 0.000 1.220 283 A HN 0.660 nan 8.150 nan 0.000 0.472 284 L N 1.770 123.096 121.223 0.171 0.000 2.386 284 L HA 0.423 4.762 4.340 -0.002 0.000 0.271 284 L C -0.808 176.240 176.870 0.298 0.000 0.993 284 L CA -0.375 54.592 54.840 0.213 0.000 0.819 284 L CB 1.992 44.118 42.059 0.113 0.000 1.294 284 L HN 0.851 nan 8.230 nan 0.000 0.414 285 W N 5.532 126.878 121.300 0.076 0.000 2.283 285 W HA 0.325 4.984 4.660 -0.002 0.000 0.317 285 W C -1.256 175.235 176.519 -0.046 0.000 1.042 285 W CA -0.263 57.090 57.345 0.014 0.000 1.348 285 W CB 1.349 30.751 29.460 -0.096 0.000 1.216 285 W HN 0.721 nan 8.180 nan 0.000 0.404 286 D N 2.651 122.728 120.400 -0.538 0.000 2.732 286 D HA 0.489 5.128 4.640 -0.002 0.000 0.292 286 D C 0.859 176.976 176.300 -0.305 0.000 1.135 286 D CA -0.294 53.353 54.000 -0.590 0.000 1.071 286 D CB 0.662 40.707 40.800 -1.258 0.000 1.457 286 D HN 0.223 nan 8.370 nan 0.000 0.547 287 A N 0.409 123.057 122.820 -0.286 0.000 1.859 287 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 287 A C 2.130 179.530 177.584 -0.306 0.000 1.198 287 A CA 3.713 55.575 52.037 -0.292 0.000 0.629 287 A CB -1.600 16.990 19.000 -0.683 0.000 0.830 287 A HN 0.817 nan 8.150 nan 0.000 0.446 288 S N -0.704 114.784 115.700 -0.354 0.000 2.389 288 S HA -0.335 4.133 4.470 -0.002 0.000 0.231 288 S C 1.952 176.540 174.600 -0.020 0.000 1.052 288 S CA 1.838 59.974 58.200 -0.106 0.000 1.053 288 S CB -0.627 62.502 63.200 -0.118 0.000 0.886 288 S HN 0.616 nan 8.310 nan 0.000 0.456 289 Q N 1.471 121.213 119.800 -0.097 0.000 1.994 289 Q HA 0.146 4.485 4.340 -0.002 0.000 0.198 289 Q C 2.782 178.781 176.000 -0.002 0.000 0.976 289 Q CA 1.684 57.443 55.803 -0.073 0.000 0.828 289 Q CB -1.046 27.608 28.738 -0.140 0.000 0.894 289 Q HN 0.735 nan 8.270 nan 0.000 0.432 290 A N -0.147 122.695 122.820 0.037 0.000 1.969 290 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 290 A C 1.845 179.457 177.584 0.046 0.000 1.169 290 A CA 0.948 53.034 52.037 0.082 0.000 0.635 290 A CB -0.627 18.407 19.000 0.057 0.000 0.810 290 A HN 0.251 nan 8.150 nan 0.000 0.445 291 F N 0.631 120.605 119.950 0.040 0.000 2.367 291 F HA -0.069 4.456 4.527 -0.002 0.000 0.298 291 F C 2.744 178.610 175.800 0.110 0.000 1.094 291 F CA 1.458 59.527 58.000 0.115 0.000 1.409 291 F CB 0.098 39.243 39.000 0.243 0.000 1.064 291 F HN 0.339 nan 8.300 nan 0.000 0.528 292 S N -1.274 114.567 115.700 0.235 0.000 2.483 292 S HA 0.012 4.481 4.470 -0.002 0.000 0.221 292 S C 0.810 175.455 174.600 0.075 0.000 1.030 292 S CA -0.218 58.068 58.200 0.142 0.000 0.925 292 S CB -0.674 62.592 63.200 0.110 0.000 0.795 292 S HN 0.234 nan 8.310 nan 0.000 0.511 293 N N 3.338 122.066 118.700 0.046 0.000 2.438 293 N HA 0.044 4.783 4.740 -0.002 0.000 0.267 293 N C -0.850 174.703 175.510 0.071 0.000 1.222 293 N CA 0.279 53.334 53.050 0.009 0.000 0.930 293 N CB 0.159 38.591 38.487 -0.091 0.000 1.083 293 N HN 0.302 nan 8.380 nan 0.000 0.476 294 E N 3.603 123.838 120.200 0.058 0.000 2.191 294 E HA 0.265 4.614 4.350 -0.002 0.000 0.278 294 E C -0.449 176.204 176.600 0.088 0.000 0.972 294 E CA -0.614 55.831 56.400 0.074 0.000 0.804 294 E CB 1.640 31.370 29.700 0.050 0.000 1.110 294 E HN 0.520 nan 8.360 nan 0.000 0.394 295 L N 2.671 123.958 121.223 0.106 0.000 2.301 295 L HA 0.286 4.625 4.340 -0.002 0.000 0.278 295 L C 0.410 177.313 176.870 0.055 0.000 1.022 295 L CA -0.537 54.359 54.840 0.094 0.000 0.854 295 L CB 0.202 42.340 42.059 0.131 0.000 1.226 295 L HN 0.674 nan 8.230 nan 0.000 0.429 296 N N 3.063 121.788 118.700 0.042 0.000 2.678 296 N HA -0.247 4.492 4.740 -0.002 0.000 0.268 296 N C 1.084 176.609 175.510 0.025 0.000 1.010 296 N CA 0.709 53.776 53.050 0.028 0.000 0.784 296 N CB -0.241 38.258 38.487 0.020 0.000 0.905 296 N HN 1.098 nan 8.380 nan 0.000 0.552 297 G N -0.104 108.714 108.800 0.030 0.000 2.184 297 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.264 297 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.264 297 G C -0.153 174.764 174.900 0.028 0.000 0.975 297 G CA 0.585 45.701 45.100 0.027 0.000 0.642 297 G HN 0.662 nan 8.290 nan 0.000 0.536 298 E N 1.244 121.461 120.200 0.029 0.000 2.151 298 E HA 0.522 4.871 4.350 -0.002 0.000 0.275 298 E C -2.477 174.143 176.600 0.033 0.000 0.936 298 E CA -2.539 53.873 56.400 0.019 0.000 0.777 298 E CB 1.714 31.416 29.700 0.002 0.000 1.108 298 E HN 0.117 nan 8.360 nan 0.000 0.401 299 P HA -0.064 nan 4.420 nan 0.000 0.268 299 P C -0.356 176.952 177.300 0.015 0.000 1.205 299 P CA 0.193 63.307 63.100 0.025 0.000 0.771 299 P CB 0.326 32.014 31.700 -0.019 0.000 0.858 300 Y N 3.716 123.974 120.300 -0.070 0.000 2.165 300 Y HA -0.221 4.328 4.550 -0.002 0.000 0.286 300 Y C 2.189 178.016 175.900 -0.121 0.000 1.155 300 Y CA 1.734 59.802 58.100 -0.054 0.000 1.164 300 Y CB -0.766 37.700 38.460 0.011 0.000 0.978 300 Y HN 0.131 nan 8.280 nan 0.000 0.513 301 V N 0.211 120.015 119.914 -0.184 0.000 2.490 301 V HA -0.272 3.847 4.120 -0.002 0.000 0.250 301 V C 2.192 178.090 176.094 -0.328 0.000 1.061 301 V CA 2.526 64.609 62.300 -0.361 0.000 1.064 301 V CB -0.425 30.962 31.823 -0.727 0.000 0.670 301 V HN 0.619 nan 8.190 nan 0.000 0.461 302 E N -0.355 119.686 120.200 -0.265 0.000 2.076 302 E HA -0.149 4.199 4.350 -0.002 0.000 0.190 302 E C 2.167 178.672 176.600 -0.160 0.000 0.979 302 E CA 1.489 57.783 56.400 -0.177 0.000 0.807 302 E CB -0.231 29.401 29.700 -0.113 0.000 0.761 302 E HN 0.693 nan 8.360 nan 0.000 0.454 303 I N 1.075 121.537 120.570 -0.180 0.000 2.151 303 I HA -0.328 3.841 4.170 -0.002 0.000 0.243 303 I C 2.401 178.383 176.117 -0.226 0.000 1.080 303 I CA 1.135 62.322 61.300 -0.187 0.000 1.339 303 I CB -0.276 37.597 38.000 -0.212 0.000 1.039 303 I HN 0.244 nan 8.210 nan 0.000 0.409 304 L N 0.270 121.303 121.223 -0.317 0.000 2.056 304 L HA -0.194 4.145 4.340 -0.002 0.000 0.207 304 L C 2.607 179.379 176.870 -0.163 0.000 1.078 304 L CA 1.101 55.778 54.840 -0.271 0.000 0.749 304 L CB -0.571 41.290 42.059 -0.330 0.000 0.901 304 L HN 0.160 nan 8.230 nan 0.000 0.433 305 K N 0.732 121.038 120.400 -0.155 0.000 2.074 305 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 305 K C 1.850 178.402 176.600 -0.081 0.000 1.048 305 K CA 1.668 57.892 56.287 -0.105 0.000 0.926 305 K CB -0.109 32.329 32.500 -0.102 0.000 0.713 305 K HN 0.202 nan 8.250 nan 0.000 0.444 306 N N 0.166 118.811 118.700 -0.091 0.000 2.216 306 N HA -0.066 4.673 4.740 -0.002 0.000 0.183 306 N C 1.684 177.153 175.510 -0.069 0.000 1.017 306 N CA 1.082 54.089 53.050 -0.071 0.000 0.861 306 N CB -0.135 38.309 38.487 -0.070 0.000 0.986 306 N HN 0.187 nan 8.380 nan 0.000 0.428 307 L N 0.592 121.762 121.223 -0.088 0.000 2.083 307 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 307 L C 2.155 178.989 176.870 -0.059 0.000 1.083 307 L CA 0.748 55.537 54.840 -0.085 0.000 0.752 307 L CB -0.345 41.645 42.059 -0.114 0.000 0.899 307 L HN 0.138 nan 8.230 nan 0.000 0.433 308 L N -0.661 120.537 121.223 -0.042 0.000 2.027 308 L HA -0.198 4.141 4.340 -0.002 0.000 0.206 308 L C 2.856 179.726 176.870 -0.000 0.000 1.074 308 L CA 1.925 56.768 54.840 0.004 0.000 0.745 308 L CB -1.078 40.989 42.059 0.013 0.000 0.898 308 L HN 0.446 nan 8.230 nan 0.000 0.433 309 T N -2.628 111.915 114.554 -0.018 0.000 2.699 309 T HA -0.126 4.222 4.350 -0.002 0.000 0.268 309 T C 1.245 175.937 174.700 -0.014 0.000 1.036 309 T CA 0.988 63.080 62.100 -0.015 0.000 1.147 309 T CB -0.658 68.197 68.868 -0.021 0.000 0.862 309 T HN 0.262 nan 8.240 nan 0.000 0.446 310 S N 0.000 115.685 115.700 -0.024 0.000 2.498 310 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 310 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 310 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 310 S HN 0.000 nan 8.310 nan 0.000 0.517