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 2dv9_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 E N 1.397 121.625 120.200 0.047 0.000 1.996 2 E HA 0.441 4.791 4.350 0.000 0.000 0.280 2 E C -0.545 176.094 176.600 0.066 0.000 1.092 2 E CA 0.157 56.590 56.400 0.054 0.000 0.862 2 E CB 0.424 30.160 29.700 0.060 0.000 1.066 2 E HN 0.548 nan 8.360 nan 0.000 0.396 3 T N 2.534 117.122 114.554 0.056 0.000 2.888 3 T HA 0.431 4.781 4.350 0.000 0.000 0.284 3 T C -0.716 174.030 174.700 0.077 0.000 1.017 3 T CA -0.566 61.569 62.100 0.058 0.000 1.022 3 T CB 1.620 70.504 68.868 0.027 0.000 1.013 3 T HN 0.146 nan 8.240 nan 0.000 0.465 4 V N 3.122 123.099 119.914 0.105 0.000 2.483 4 V HA 0.770 4.890 4.120 0.000 0.000 0.297 4 V C -0.423 175.739 176.094 0.114 0.000 1.027 4 V CA -0.719 61.669 62.300 0.146 0.000 0.855 4 V CB 1.630 33.588 31.823 0.224 0.000 0.995 4 V HN 1.086 nan 8.190 nan 0.000 0.424 5 S N 4.704 120.436 115.700 0.053 0.000 2.537 5 S HA 0.963 5.433 4.470 0.000 0.000 0.270 5 S C -1.098 173.446 174.600 -0.094 0.000 1.142 5 S CA -0.710 57.426 58.200 -0.107 0.000 0.870 5 S CB 2.476 65.597 63.200 -0.130 0.000 1.112 5 S HN 1.248 nan 8.310 nan 0.000 0.466 6 F N -0.755 119.017 119.950 -0.297 0.000 2.817 6 F HA 0.872 5.399 4.527 0.000 0.000 0.317 6 F C -1.439 174.046 175.800 -0.525 0.000 1.168 6 F CA -0.891 56.832 58.000 -0.462 0.000 0.911 6 F CB 0.996 39.594 39.000 -0.670 0.000 1.337 6 F HN 0.807 nan 8.300 nan 0.000 0.464 7 N N -0.064 118.434 118.700 -0.336 0.000 2.371 7 N HA 0.618 5.358 4.740 0.000 0.000 0.280 7 N C -2.464 172.767 175.510 -0.465 0.000 1.084 7 N CA -0.512 52.350 53.050 -0.313 0.000 0.892 7 N CB 1.675 40.050 38.487 -0.186 0.000 1.653 7 N HN 0.626 nan 8.380 nan 0.000 0.480 8 F N 2.116 122.090 119.950 0.040 0.000 2.496 8 F HA 0.460 4.987 4.527 0.000 0.000 0.341 8 F C 1.036 176.708 175.800 -0.213 0.000 1.134 8 F CA -0.845 57.054 58.000 -0.168 0.000 0.968 8 F CB 1.729 40.507 39.000 -0.370 0.000 1.205 8 F HN 0.463 nan 8.300 nan 0.000 0.436 9 N N 0.980 119.665 118.700 -0.025 0.000 2.373 9 N HA 0.031 4.771 4.740 0.000 0.000 0.181 9 N C -0.237 175.227 175.510 -0.077 0.000 1.082 9 N CA 0.364 53.404 53.050 -0.017 0.000 0.885 9 N CB 0.487 38.975 38.487 0.001 0.000 0.977 9 N HN 0.583 nan 8.380 nan 0.000 0.462 10 S N -1.035 114.522 115.700 -0.238 0.000 2.597 10 S HA 0.597 5.067 4.470 0.000 0.000 0.274 10 S C -1.207 173.130 174.600 -0.439 0.000 1.132 10 S CA -0.942 57.119 58.200 -0.232 0.000 0.835 10 S CB 0.892 64.085 63.200 -0.013 0.000 1.092 10 S HN -0.060 nan 8.310 nan 0.000 0.457 11 F N 0.872 120.900 119.950 0.130 0.000 2.631 11 F HA 0.912 5.439 4.527 0.000 0.000 0.350 11 F C 0.502 176.363 175.800 0.101 0.000 1.080 11 F CA -0.254 57.800 58.000 0.090 0.000 1.026 11 F CB 1.964 41.002 39.000 0.063 0.000 1.347 11 F HN 1.033 nan 8.300 nan 0.000 0.501 12 S N -0.933 114.964 115.700 0.327 0.000 2.582 12 S HA 0.225 4.695 4.470 0.000 0.000 0.296 12 S C -1.572 173.119 174.600 0.151 0.000 1.118 12 S CA -1.131 57.175 58.200 0.177 0.000 0.947 12 S CB 0.629 63.901 63.200 0.119 0.000 1.131 12 S HN 0.598 nan 8.310 nan 0.000 0.453 13 E N 1.173 121.337 120.200 -0.059 0.000 2.417 13 E HA 0.398 4.748 4.350 0.000 0.000 0.261 13 E C 1.199 177.791 176.600 -0.013 0.000 1.000 13 E CA 1.055 57.332 56.400 -0.204 0.000 0.919 13 E CB 0.509 29.917 29.700 -0.487 0.000 0.955 13 E HN 1.227 nan 8.360 nan 0.000 0.455 14 G N 3.926 112.773 108.800 0.079 0.000 2.551 14 G HA2 -0.219 3.741 3.960 0.000 0.000 0.186 14 G HA3 -0.219 3.741 3.960 0.000 0.000 0.186 14 G C 0.083 175.038 174.900 0.091 0.000 1.002 14 G CA -0.349 44.788 45.100 0.061 0.000 0.723 14 G HN 0.577 nan 8.290 nan 0.000 0.481 15 N N 1.806 120.592 118.700 0.143 0.000 2.527 15 N HA 0.438 5.178 4.740 0.000 0.000 0.236 15 N C -0.721 174.854 175.510 0.109 0.000 0.999 15 N CA -1.567 51.557 53.050 0.125 0.000 0.935 15 N CB 1.632 40.211 38.487 0.153 0.000 1.132 15 N HN 0.009 nan 8.380 nan 0.000 0.511 16 P HA -0.144 nan 4.420 nan 0.000 0.226 16 P C 0.768 178.026 177.300 -0.071 0.000 1.146 16 P CA 0.606 63.709 63.100 0.005 0.000 0.773 16 P CB 0.172 31.868 31.700 -0.007 0.000 0.772 17 A N -0.474 122.312 122.820 -0.056 0.000 2.259 17 A HA 0.021 4.341 4.320 0.000 0.000 0.212 17 A C 1.229 178.661 177.584 -0.253 0.000 1.178 17 A CA 0.693 52.644 52.037 -0.142 0.000 0.734 17 A CB -0.781 18.246 19.000 0.046 0.000 0.774 17 A HN 0.255 nan 8.150 nan 0.000 0.481 18 I N -0.895 119.537 120.570 -0.231 0.000 2.656 18 I HA 0.193 4.363 4.170 0.000 0.000 0.292 18 I C -1.224 174.602 176.117 -0.485 0.000 1.144 18 I CA -0.773 60.296 61.300 -0.386 0.000 1.038 18 I CB 2.317 40.018 38.000 -0.499 0.000 1.244 18 I HN 0.019 nan 8.210 nan 0.000 0.420 19 N N 4.440 122.870 118.700 -0.450 0.000 2.479 19 N HA 0.513 5.253 4.740 0.000 0.000 0.285 19 N C -1.460 173.754 175.510 -0.494 0.000 1.075 19 N CA -0.134 52.717 53.050 -0.331 0.000 0.967 19 N CB 0.903 39.276 38.487 -0.190 0.000 1.137 19 N HN 0.262 nan 8.380 nan 0.000 0.472 20 F N 1.406 121.330 119.950 -0.043 0.000 2.403 20 F HA 0.353 4.880 4.527 0.000 0.000 0.355 20 F C 0.184 175.962 175.800 -0.036 0.000 1.119 20 F CA -0.626 57.350 58.000 -0.041 0.000 1.007 20 F CB 1.161 40.137 39.000 -0.040 0.000 1.194 20 F HN 0.205 nan 8.300 nan 0.000 0.443 21 Q N 1.940 121.802 119.800 0.104 0.000 2.342 21 Q HA 0.687 5.027 4.340 0.000 0.000 0.267 21 Q C 0.524 176.547 176.000 0.039 0.000 1.038 21 Q CA -0.645 55.189 55.803 0.052 0.000 0.832 21 Q CB 2.465 31.211 28.738 0.014 0.000 1.323 21 Q HN 0.888 nan 8.270 nan 0.000 0.448 22 G N 2.253 111.062 108.800 0.015 0.000 2.539 22 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 22 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 22 G C -0.128 174.771 174.900 -0.002 0.000 1.233 22 G CA 0.081 45.178 45.100 -0.005 0.000 0.936 22 G HN 0.759 nan 8.290 nan 0.000 0.571 23 D N 0.545 120.935 120.400 -0.017 0.000 2.363 23 D HA 0.166 4.806 4.640 0.000 0.000 0.226 23 D C 1.603 177.895 176.300 -0.012 0.000 1.020 23 D CA 0.614 54.602 54.000 -0.020 0.000 0.892 23 D CB -0.117 40.664 40.800 -0.031 0.000 0.900 23 D HN 0.428 nan 8.370 nan 0.000 0.531 24 V N 0.564 120.485 119.914 0.012 0.000 3.061 24 V HA 0.094 4.214 4.120 0.000 0.000 0.306 24 V C 0.879 176.964 176.094 -0.016 0.000 1.118 24 V CA 0.578 62.898 62.300 0.034 0.000 1.231 24 V CB 1.082 32.990 31.823 0.142 0.000 0.956 24 V HN 0.123 nan 8.190 nan 0.000 0.499 25 T N 2.468 116.999 114.554 -0.038 0.000 2.840 25 T HA 0.551 4.901 4.350 0.000 0.000 0.317 25 T C -1.521 173.122 174.700 -0.094 0.000 1.401 25 T CA -0.418 61.616 62.100 -0.111 0.000 1.028 25 T CB 1.715 70.540 68.868 -0.073 0.000 1.317 25 T HN 0.398 nan 8.240 nan 0.000 0.495 26 V N 4.573 124.405 119.914 -0.137 0.000 2.409 26 V HA 0.501 4.621 4.120 0.000 0.000 0.291 26 V C 0.146 176.228 176.094 -0.020 0.000 1.020 26 V CA -0.810 61.458 62.300 -0.053 0.000 0.848 26 V CB 1.214 32.994 31.823 -0.071 0.000 0.990 26 V HN 0.747 nan 8.190 nan 0.000 0.430 27 L N 3.453 124.689 121.223 0.021 0.000 2.436 27 L HA 0.254 4.594 4.340 0.000 0.000 0.265 27 L C 1.859 178.749 176.870 0.034 0.000 1.168 27 L CA -0.122 54.732 54.840 0.023 0.000 0.815 27 L CB 1.146 43.225 42.059 0.033 0.000 1.109 27 L HN 0.840 nan 8.230 nan 0.000 0.462 28 S N 0.239 115.953 115.700 0.023 0.000 2.462 28 S HA -0.189 4.281 4.470 0.000 0.000 0.243 28 S C 1.162 175.785 174.600 0.039 0.000 1.003 28 S CA 1.261 59.476 58.200 0.026 0.000 0.970 28 S CB -0.614 62.596 63.200 0.017 0.000 0.762 28 S HN 0.881 nan 8.310 nan 0.000 0.510 29 N N 1.129 119.858 118.700 0.048 0.000 2.314 29 N HA 0.183 4.923 4.740 0.000 0.000 0.200 29 N C 1.167 176.726 175.510 0.081 0.000 1.135 29 N CA 0.613 53.697 53.050 0.056 0.000 0.835 29 N CB -0.423 38.095 38.487 0.052 0.000 0.989 29 N HN 0.596 nan 8.380 nan 0.000 0.478 30 G N 0.105 108.963 108.800 0.097 0.000 2.184 30 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 30 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 30 G C -0.373 174.673 174.900 0.244 0.000 0.975 30 G CA 0.043 45.232 45.100 0.148 0.000 0.642 30 G HN 0.576 nan 8.290 nan 0.000 0.536 31 N N -0.256 118.556 118.700 0.186 0.000 2.524 31 N HA 0.532 5.272 4.740 0.000 0.000 0.283 31 N C 0.028 175.627 175.510 0.148 0.000 1.142 31 N CA -0.509 52.660 53.050 0.197 0.000 0.984 31 N CB 0.928 39.487 38.487 0.119 0.000 1.155 31 N HN 0.182 nan 8.380 nan 0.000 0.467 32 I N 1.899 122.517 120.570 0.081 0.000 2.304 32 I HA 0.066 4.236 4.170 0.000 0.000 0.291 32 I C 0.182 176.290 176.117 -0.016 0.000 1.018 32 I CA -0.258 61.031 61.300 -0.020 0.000 1.260 32 I CB 1.149 39.005 38.000 -0.240 0.000 1.390 32 I HN 0.423 nan 8.210 nan 0.000 0.475 33 Q N 6.260 126.063 119.800 0.006 0.000 2.303 33 Q HA 0.341 4.681 4.340 0.000 0.000 0.257 33 Q C 0.050 176.056 176.000 0.011 0.000 0.941 33 Q CA -0.512 55.300 55.803 0.016 0.000 0.931 33 Q CB 1.513 30.261 28.738 0.017 0.000 1.215 33 Q HN 0.740 nan 8.270 nan 0.000 0.437 34 L N 2.212 123.446 121.223 0.018 0.000 2.068 34 L HA 0.054 4.394 4.340 0.000 0.000 0.204 34 L C 1.186 178.047 176.870 -0.014 0.000 1.076 34 L CA 0.901 55.733 54.840 -0.012 0.000 0.753 34 L CB -0.209 41.811 42.059 -0.065 0.000 0.910 34 L HN 0.696 nan 8.230 nan 0.000 0.439 35 T N -3.078 111.494 114.554 0.030 0.000 2.952 35 T HA 0.239 4.589 4.350 0.000 0.000 0.286 35 T C -0.159 174.547 174.700 0.009 0.000 1.024 35 T CA -0.749 61.360 62.100 0.015 0.000 1.029 35 T CB 1.981 70.883 68.868 0.057 0.000 1.094 35 T HN -0.052 nan 8.240 nan 0.000 0.515 36 N N 1.548 120.236 118.700 -0.021 0.000 2.485 36 N HA 0.133 4.873 4.740 0.000 0.000 0.243 36 N C 0.723 176.198 175.510 -0.058 0.000 0.987 36 N CA -0.548 52.482 53.050 -0.033 0.000 0.940 36 N CB 0.714 39.178 38.487 -0.038 0.000 1.122 36 N HN 0.451 nan 8.380 nan 0.000 0.509 37 L N 3.354 124.542 121.223 -0.059 0.000 2.129 37 L HA -0.159 4.181 4.340 0.000 0.000 0.212 37 L C 1.724 178.500 176.870 -0.156 0.000 1.087 37 L CA 1.322 56.096 54.840 -0.110 0.000 0.757 37 L CB -0.572 41.448 42.059 -0.066 0.000 0.896 37 L HN 0.587 nan 8.230 nan 0.000 0.434 38 N N -0.916 117.729 118.700 -0.091 0.000 2.422 38 N HA -0.009 4.731 4.740 0.000 0.000 0.181 38 N C 0.591 176.056 175.510 -0.075 0.000 1.080 38 N CA 0.318 53.324 53.050 -0.072 0.000 0.893 38 N CB 0.359 38.828 38.487 -0.030 0.000 0.973 38 N HN 0.387 nan 8.380 nan 0.000 0.456 39 K N 0.843 121.194 120.400 -0.082 0.000 2.098 39 K HA 0.373 4.693 4.320 0.000 0.000 0.261 39 K C -0.373 176.175 176.600 -0.087 0.000 0.987 39 K CA -0.471 55.775 56.287 -0.068 0.000 0.916 39 K CB 2.107 34.574 32.500 -0.054 0.000 1.039 39 K HN -0.263 nan 8.250 nan 0.000 0.455 40 V N 2.751 122.628 119.914 -0.061 0.000 2.567 40 V HA 0.068 4.188 4.120 0.000 0.000 0.289 40 V C 0.383 176.446 176.094 -0.053 0.000 1.049 40 V CA -0.362 61.904 62.300 -0.058 0.000 0.969 40 V CB 0.871 32.676 31.823 -0.030 0.000 0.995 40 V HN 0.946 nan 8.190 nan 0.000 0.471 41 N N 1.661 120.328 118.700 -0.056 0.000 2.721 41 N HA -0.177 4.563 4.740 0.000 0.000 0.249 41 N C 0.361 175.836 175.510 -0.058 0.000 1.072 41 N CA 0.509 53.528 53.050 -0.052 0.000 0.710 41 N CB -0.342 38.122 38.487 -0.038 0.000 0.993 41 N HN 0.675 nan 8.380 nan 0.000 0.547 42 S N 0.145 115.806 115.700 -0.066 0.000 2.568 42 S HA 0.350 4.820 4.470 0.000 0.000 0.282 42 S C 0.034 174.586 174.600 -0.079 0.000 1.338 42 S CA -0.115 58.045 58.200 -0.066 0.000 1.045 42 S CB 0.833 63.995 63.200 -0.063 0.000 0.873 42 S HN 0.185 nan 8.310 nan 0.000 0.516 43 V N 3.233 123.100 119.914 -0.079 0.000 2.711 43 V HA 0.720 4.840 4.120 0.000 0.000 0.304 43 V C 0.279 176.324 176.094 -0.082 0.000 1.097 43 V CA -0.359 61.880 62.300 -0.102 0.000 0.906 43 V CB 1.848 33.606 31.823 -0.108 0.000 1.015 43 V HN 1.051 nan 8.190 nan 0.000 0.427 44 G N 4.203 112.948 108.800 -0.092 0.000 2.719 44 G HA2 0.797 4.757 3.960 0.000 0.000 0.298 44 G HA3 0.797 4.757 3.960 0.000 0.000 0.298 44 G C -1.215 173.658 174.900 -0.046 0.000 1.433 44 G CA -0.749 44.321 45.100 -0.050 0.000 1.034 44 G HN 0.583 nan 8.290 nan 0.000 0.517 45 R N 0.280 120.778 120.500 -0.004 0.000 2.867 45 R HA 0.807 5.147 4.340 0.000 0.000 0.268 45 R C -1.734 174.580 176.300 0.023 0.000 1.014 45 R CA -0.993 55.125 56.100 0.030 0.000 0.946 45 R CB 2.795 33.131 30.300 0.060 0.000 1.208 45 R HN 0.419 nan 8.270 nan 0.000 0.477 46 V N 2.856 122.771 119.914 0.002 0.000 2.760 46 V HA 0.591 4.711 4.120 0.000 0.000 0.309 46 V C -1.480 174.529 176.094 -0.141 0.000 1.077 46 V CA -0.692 61.526 62.300 -0.137 0.000 0.910 46 V CB 2.093 33.811 31.823 -0.175 0.000 1.008 46 V HN 0.540 nan 8.190 nan 0.000 0.424 47 L N 5.074 126.179 121.223 -0.197 0.000 2.388 47 L HA 0.521 4.861 4.340 0.000 0.000 0.264 47 L C -1.325 175.513 176.870 -0.054 0.000 0.998 47 L CA -0.945 53.817 54.840 -0.130 0.000 0.817 47 L CB 2.192 44.148 42.059 -0.172 0.000 1.338 47 L HN 0.697 nan 8.230 nan 0.000 0.414 48 Y N 1.466 121.742 120.300 -0.039 0.000 2.531 48 Y HA 0.235 4.786 4.550 0.000 0.000 0.347 48 Y C 1.098 176.900 175.900 -0.163 0.000 1.024 48 Y CA -0.155 57.860 58.100 -0.143 0.000 1.306 48 Y CB 1.368 39.692 38.460 -0.226 0.000 1.149 48 Y HN 0.725 nan 8.280 nan 0.000 0.527 49 A N 6.502 128.995 122.820 -0.544 0.000 1.958 49 A HA -0.223 4.097 4.320 0.000 0.000 0.221 49 A C 1.419 178.756 177.584 -0.411 0.000 1.178 49 A CA 1.287 53.071 52.037 -0.423 0.000 0.642 49 A CB -0.529 18.251 19.000 -0.367 0.000 0.816 49 A HN 0.790 nan 8.150 nan 0.000 0.453 50 M N 1.719 120.923 119.600 -0.660 0.000 2.184 50 M HA 0.203 4.683 4.480 0.000 0.000 0.351 50 M C -2.413 173.831 176.300 -0.094 0.000 1.395 50 M CA -2.144 52.959 55.300 -0.329 0.000 1.117 50 M CB 0.925 33.356 32.600 -0.282 0.000 1.708 50 M HN 0.028 nan 8.290 nan 0.000 0.468 51 P HA 0.139 nan 4.420 nan 0.000 0.275 51 P C -1.151 176.186 177.300 0.060 0.000 1.227 51 P CA -0.288 62.806 63.100 -0.010 0.000 0.781 51 P CB 0.766 32.436 31.700 -0.050 0.000 0.906 52 V N 4.506 124.492 119.914 0.120 0.000 2.435 52 V HA 0.328 4.448 4.120 0.000 0.000 0.290 52 V C 0.987 177.156 176.094 0.125 0.000 1.030 52 V CA -0.707 61.707 62.300 0.191 0.000 0.881 52 V CB 1.336 33.394 31.823 0.392 0.000 0.983 52 V HN 0.504 nan 8.190 nan 0.000 0.445 53 R N 4.407 124.965 120.500 0.097 0.000 2.220 53 R HA 0.327 4.667 4.340 0.000 0.000 0.340 53 R C 0.965 177.331 176.300 0.110 0.000 1.076 53 R CA -0.226 55.886 56.100 0.020 0.000 0.920 53 R CB 0.440 30.734 30.300 -0.010 0.000 1.062 53 R HN 0.887 nan 8.270 nan 0.000 0.469 54 I N 2.341 122.983 120.570 0.121 0.000 3.226 54 I HA 0.255 4.425 4.170 0.000 0.000 0.277 54 I C 0.038 176.384 176.117 0.381 0.000 1.243 54 I CA -0.289 61.189 61.300 0.295 0.000 1.459 54 I CB 0.060 38.276 38.000 0.359 0.000 1.093 54 I HN 0.368 nan 8.210 nan 0.000 0.453 55 W N 0.589 121.960 121.300 0.118 0.000 3.213 55 W HA 0.636 5.296 4.660 0.000 0.000 0.318 55 W C -1.544 175.020 176.519 0.075 0.000 1.248 55 W CA -1.256 56.148 57.345 0.099 0.000 1.187 55 W CB 0.766 30.281 29.460 0.091 0.000 1.403 55 W HN -0.218 nan 8.180 nan 0.000 0.556 56 S N 0.967 116.879 115.700 0.353 0.000 2.437 56 S HA 0.321 4.791 4.470 0.000 0.000 0.305 56 S C 0.952 175.751 174.600 0.331 0.000 1.109 56 S CA 0.104 58.410 58.200 0.178 0.000 1.099 56 S CB 1.304 64.582 63.200 0.131 0.000 1.004 56 S HN 0.529 nan 8.310 nan 0.000 0.475 57 S N 4.053 119.864 115.700 0.185 0.000 2.561 57 S HA 0.123 4.593 4.470 0.000 0.000 0.225 57 S C 1.517 176.219 174.600 0.170 0.000 0.977 57 S CA 0.334 58.709 58.200 0.291 0.000 0.926 57 S CB -0.161 63.143 63.200 0.173 0.000 0.769 57 S HN 0.785 nan 8.310 nan 0.000 0.533 58 A N 2.536 125.427 122.820 0.119 0.000 1.862 58 A HA 0.107 4.427 4.320 0.000 0.000 0.211 58 A C 2.476 180.114 177.584 0.090 0.000 1.220 58 A CA 1.413 53.500 52.037 0.084 0.000 0.616 58 A CB -1.281 17.752 19.000 0.055 0.000 0.878 58 A HN 0.645 nan 8.150 nan 0.000 0.453 59 T N -4.563 110.051 114.554 0.101 0.000 3.035 59 T HA 0.374 4.724 4.350 0.000 0.000 0.259 59 T C 1.538 176.302 174.700 0.107 0.000 1.078 59 T CA 1.340 63.495 62.100 0.092 0.000 1.132 59 T CB 0.066 68.986 68.868 0.085 0.000 0.900 59 T HN 1.785 nan 8.240 nan 0.000 0.480 60 G N 1.507 110.402 108.800 0.158 0.000 2.176 60 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 60 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 60 G C -0.088 174.898 174.900 0.144 0.000 0.979 60 G CA 0.007 45.197 45.100 0.150 0.000 0.641 60 G HN 0.702 nan 8.290 nan 0.000 0.530 61 N N -0.292 118.504 118.700 0.159 0.000 2.525 61 N HA 0.458 5.198 4.740 0.000 0.000 0.271 61 N C -0.049 175.595 175.510 0.223 0.000 1.194 61 N CA -0.085 53.054 53.050 0.149 0.000 0.964 61 N CB 1.513 40.073 38.487 0.122 0.000 1.126 61 N HN 0.109 nan 8.380 nan 0.000 0.452 62 V N 0.993 121.026 119.914 0.199 0.000 2.667 62 V HA 0.609 4.729 4.120 0.000 0.000 0.308 62 V C 0.297 176.542 176.094 0.253 0.000 1.048 62 V CA -0.880 61.584 62.300 0.275 0.000 0.928 62 V CB 1.512 33.480 31.823 0.242 0.000 1.004 62 V HN 0.763 nan 8.190 nan 0.000 0.444 63 A N 2.749 125.759 122.820 0.318 0.000 2.257 63 A HA 0.800 5.120 4.320 0.000 0.000 0.289 63 A C 0.221 178.004 177.584 0.331 0.000 1.095 63 A CA -0.282 51.928 52.037 0.288 0.000 0.836 63 A CB 0.694 19.882 19.000 0.313 0.000 1.111 63 A HN 0.769 nan 8.150 nan 0.000 0.497 64 S N -0.851 114.989 115.700 0.233 0.000 2.607 64 S HA 0.832 5.302 4.470 0.000 0.000 0.303 64 S C -1.025 173.696 174.600 0.201 0.000 1.086 64 S CA -0.281 58.008 58.200 0.148 0.000 0.995 64 S CB 1.168 64.368 63.200 -0.001 0.000 1.084 64 S HN 0.970 nan 8.310 nan 0.000 0.507 65 F N 0.441 120.437 119.950 0.076 0.000 2.654 65 F HA 0.838 5.365 4.527 0.000 0.000 0.308 65 F C -1.896 173.810 175.800 -0.157 0.000 1.108 65 F CA -1.429 56.476 58.000 -0.159 0.000 0.957 65 F CB 0.861 39.682 39.000 -0.297 0.000 1.309 65 F HN 0.410 nan 8.300 nan 0.000 0.446 66 L N 2.390 123.609 121.223 -0.008 0.000 2.406 66 L HA 0.830 5.170 4.340 0.000 0.000 0.272 66 L C -1.057 175.753 176.870 -0.100 0.000 0.980 66 L CA 0.082 54.912 54.840 -0.017 0.000 0.831 66 L CB 1.783 43.792 42.059 -0.083 0.000 1.253 66 L HN 1.052 nan 8.230 nan 0.000 0.406 67 T N 2.935 117.539 114.554 0.085 0.000 2.933 67 T HA 0.807 5.157 4.350 0.000 0.000 0.305 67 T C -1.242 173.570 174.700 0.187 0.000 1.092 67 T CA -0.284 61.893 62.100 0.128 0.000 1.008 67 T CB 1.275 70.346 68.868 0.338 0.000 1.102 67 T HN 0.684 nan 8.240 nan 0.000 0.469 68 S N 2.730 118.573 115.700 0.239 0.000 2.538 68 S HA 0.896 5.366 4.470 0.000 0.000 0.288 68 S C -1.478 173.353 174.600 0.385 0.000 1.108 68 S CA -0.684 57.593 58.200 0.128 0.000 0.971 68 S CB 0.880 64.103 63.200 0.038 0.000 1.041 68 S HN 0.690 nan 8.310 nan 0.000 0.483 69 F N -0.550 119.525 119.950 0.209 0.000 2.654 69 F HA 0.844 5.371 4.527 0.000 0.000 0.308 69 F C -0.534 175.316 175.800 0.082 0.000 1.108 69 F CA -1.047 57.093 58.000 0.232 0.000 0.957 69 F CB 1.002 40.136 39.000 0.224 0.000 1.309 69 F HN 0.458 nan 8.300 nan 0.000 0.446 70 S N 1.788 117.667 115.700 0.297 0.000 2.513 70 S HA 0.902 5.372 4.470 0.000 0.000 0.299 70 S C -1.151 173.549 174.600 0.166 0.000 1.087 70 S CA -0.544 57.708 58.200 0.086 0.000 1.012 70 S CB 1.787 65.009 63.200 0.036 0.000 1.044 70 S HN 1.198 nan 8.310 nan 0.000 0.485 71 F N -0.748 119.210 119.950 0.013 0.000 2.675 71 F HA 0.882 5.409 4.527 0.000 0.000 0.324 71 F C -0.802 174.997 175.800 -0.001 0.000 1.106 71 F CA -1.066 56.912 58.000 -0.036 0.000 0.970 71 F CB 1.330 40.260 39.000 -0.116 0.000 1.385 71 F HN 0.768 nan 8.300 nan 0.000 0.489 72 E N 1.863 122.288 120.200 0.375 0.000 2.321 72 E HA 0.500 4.850 4.350 0.000 0.000 0.278 72 E C -1.983 174.773 176.600 0.260 0.000 0.902 72 E CA -0.864 55.676 56.400 0.233 0.000 0.758 72 E CB 2.140 31.897 29.700 0.095 0.000 1.213 72 E HN 0.830 nan 8.360 nan 0.000 0.426 73 M N 3.336 123.070 119.600 0.223 0.000 2.465 73 M HA 0.456 4.936 4.480 0.000 0.000 0.316 73 M C -0.854 175.467 176.300 0.036 0.000 1.121 73 M CA -0.814 54.546 55.300 0.101 0.000 0.934 73 M CB 2.383 35.070 32.600 0.144 0.000 1.692 73 M HN 0.355 nan 8.290 nan 0.000 0.444 74 K N 1.616 122.003 120.400 -0.022 0.000 2.501 74 K HA 0.335 4.655 4.320 0.000 0.000 0.252 74 K C -1.516 175.068 176.600 -0.028 0.000 0.934 74 K CA -0.657 55.622 56.287 -0.014 0.000 0.797 74 K CB 1.854 34.353 32.500 -0.001 0.000 1.270 74 K HN 0.556 nan 8.250 nan 0.000 0.431 75 D N 3.522 123.917 120.400 -0.008 0.000 2.360 75 D HA 0.261 4.901 4.640 0.000 0.000 0.242 75 D C 0.219 176.531 176.300 0.020 0.000 1.184 75 D CA 0.166 54.170 54.000 0.008 0.000 0.930 75 D CB 0.799 41.610 40.800 0.018 0.000 1.161 75 D HN 0.571 nan 8.370 nan 0.000 0.447 76 I N -2.883 117.717 120.570 0.049 0.000 2.571 76 I HA 0.332 4.502 4.170 0.000 0.000 0.289 76 I C -0.404 175.776 176.117 0.105 0.000 1.115 76 I CA -1.255 60.088 61.300 0.071 0.000 1.045 76 I CB 1.967 40.016 38.000 0.081 0.000 1.238 76 I HN 0.155 nan 8.210 nan 0.000 0.424 77 K N 4.153 124.593 120.400 0.066 0.000 2.295 77 K HA 0.275 4.595 4.320 0.000 0.000 0.270 77 K C -0.824 175.799 176.600 0.039 0.000 1.011 77 K CA -0.264 56.040 56.287 0.028 0.000 0.953 77 K CB 1.045 33.546 32.500 0.001 0.000 0.956 77 K HN 0.618 nan 8.250 nan 0.000 0.477 78 D N 3.079 123.394 120.400 -0.140 0.000 3.010 78 D HA 0.133 4.773 4.640 0.000 0.000 0.347 78 D C -1.071 175.018 176.300 -0.353 0.000 1.340 78 D CA -0.142 53.735 54.000 -0.206 0.000 0.858 78 D CB 0.056 40.720 40.800 -0.226 0.000 1.111 78 D HN 0.414 nan 8.370 nan 0.000 0.482 79 Y N 0.322 120.625 120.300 0.004 0.000 2.446 79 Y HA 0.203 4.753 4.550 0.000 0.000 0.338 79 Y C 0.614 176.521 175.900 0.013 0.000 1.055 79 Y CA -1.171 56.932 58.100 0.005 0.000 1.101 79 Y CB 1.231 39.691 38.460 -0.000 0.000 1.221 79 Y HN -0.133 nan 8.280 nan 0.000 0.460 80 D N 3.487 123.995 120.400 0.180 0.000 2.401 80 D HA 0.134 4.774 4.640 0.000 0.000 0.254 80 D C -2.566 173.813 176.300 0.132 0.000 1.192 80 D CA -1.827 52.254 54.000 0.135 0.000 0.885 80 D CB 0.850 41.727 40.800 0.129 0.000 1.147 80 D HN 0.117 nan 8.370 nan 0.000 0.478 81 P HA 0.167 nan 4.420 nan 0.000 0.257 81 P C -1.242 176.134 177.300 0.127 0.000 1.359 81 P CA 0.255 63.410 63.100 0.092 0.000 1.239 81 P CB 0.211 31.955 31.700 0.074 0.000 1.549 82 A N 2.610 125.492 122.820 0.104 0.000 2.569 82 A HA 0.531 4.851 4.320 0.000 0.000 0.290 82 A C -0.033 177.665 177.584 0.190 0.000 1.136 82 A CA -0.460 51.662 52.037 0.140 0.000 0.710 82 A CB 1.187 20.203 19.000 0.026 0.000 1.303 82 A HN 0.214 nan 8.150 nan 0.000 0.413 83 D N -0.908 119.651 120.400 0.266 0.000 2.454 83 D HA 0.444 5.084 4.640 0.000 0.000 0.214 83 D C 0.589 177.030 176.300 0.235 0.000 1.088 83 D CA 1.442 55.558 54.000 0.193 0.000 0.855 83 D CB 0.934 41.783 40.800 0.083 0.000 1.025 83 D HN 1.267 nan 8.370 nan 0.000 0.502 84 G N 0.034 109.056 108.800 0.371 0.000 2.355 84 G HA2 0.037 3.997 3.960 0.000 0.000 0.619 84 G HA3 0.037 3.997 3.960 0.000 0.000 0.619 84 G C -1.404 173.515 174.900 0.033 0.000 1.337 84 G CA -1.012 44.245 45.100 0.262 0.000 0.993 84 G HN 0.043 nan 8.290 nan 0.000 0.599 85 I N 0.152 120.759 120.570 0.061 0.000 2.603 85 I HA 0.767 4.937 4.170 0.000 0.000 0.300 85 I C 0.007 176.197 176.117 0.121 0.000 1.017 85 I CA -1.072 60.208 61.300 -0.034 0.000 1.098 85 I CB 2.181 40.064 38.000 -0.195 0.000 1.279 85 I HN 0.653 nan 8.210 nan 0.000 0.437 86 I N 4.466 125.095 120.570 0.097 0.000 2.569 86 I HA 0.399 4.569 4.170 0.000 0.000 0.290 86 I C -1.623 174.682 176.117 0.314 0.000 1.088 86 I CA -0.691 60.706 61.300 0.161 0.000 1.047 86 I CB 2.061 40.030 38.000 -0.052 0.000 1.237 86 I HN 0.492 nan 8.210 nan 0.000 0.421 87 F N 9.819 129.913 119.950 0.239 0.000 2.391 87 F HA 0.625 5.152 4.527 0.000 0.000 0.359 87 F C -1.292 174.599 175.800 0.151 0.000 1.122 87 F CA -0.928 57.096 58.000 0.041 0.000 1.120 87 F CB 0.655 39.692 39.000 0.061 0.000 1.142 87 F HN 0.303 nan 8.300 nan 0.000 0.483 88 F N 5.538 125.051 119.950 -0.729 0.000 2.640 88 F HA 0.846 5.373 4.527 0.000 0.000 0.324 88 F C -1.718 173.676 175.800 -0.677 0.000 1.077 88 F CA -2.426 55.218 58.000 -0.593 0.000 0.965 88 F CB 0.940 39.759 39.000 -0.302 0.000 1.351 88 F HN 0.240 nan 8.300 nan 0.000 0.487 89 I N 1.769 122.041 120.570 -0.496 0.000 2.545 89 I HA 0.837 5.007 4.170 0.000 0.000 0.292 89 I C -0.454 175.449 176.117 -0.358 0.000 1.040 89 I CA -0.963 59.907 61.300 -0.716 0.000 1.068 89 I CB 1.610 39.190 38.000 -0.699 0.000 1.251 89 I HN 1.048 nan 8.210 nan 0.000 0.424 90 A N 6.257 128.824 122.820 -0.421 0.000 2.599 90 A HA 0.822 5.142 4.320 0.000 0.000 0.290 90 A C -2.996 174.421 177.584 -0.279 0.000 1.101 90 A CA -1.497 50.393 52.037 -0.244 0.000 0.674 90 A CB 1.348 20.343 19.000 -0.007 0.000 1.277 90 A HN 0.384 nan 8.150 nan 0.000 0.419 91 P HA 0.031 nan 4.420 nan 0.000 0.267 91 P C 0.440 177.655 177.300 -0.143 0.000 1.195 91 P CA 0.497 63.484 63.100 -0.188 0.000 0.773 91 P CB 0.337 31.950 31.700 -0.145 0.000 0.837 92 E N 1.390 121.520 120.200 -0.116 0.000 2.472 92 E HA -0.172 4.178 4.350 0.000 0.000 0.200 92 E C 0.468 177.020 176.600 -0.080 0.000 1.046 92 E CA 0.781 57.118 56.400 -0.105 0.000 0.871 92 E CB -0.504 29.141 29.700 -0.092 0.000 0.806 92 E HN 0.447 nan 8.360 nan 0.000 0.533 93 D N 0.947 121.311 120.400 -0.060 0.000 2.363 93 D HA -0.037 4.603 4.640 0.000 0.000 0.214 93 D C 0.301 176.585 176.300 -0.027 0.000 1.093 93 D CA -0.212 53.765 54.000 -0.038 0.000 0.837 93 D CB -0.055 40.733 40.800 -0.021 0.000 0.948 93 D HN -0.053 nan 8.370 nan 0.000 0.507 94 T N 0.720 115.254 114.554 -0.033 0.000 2.934 94 T HA 0.070 4.420 4.350 0.000 0.000 0.306 94 T C -0.273 174.429 174.700 0.003 0.000 1.042 94 T CA 0.375 62.474 62.100 -0.002 0.000 1.145 94 T CB 0.484 69.369 68.868 0.027 0.000 0.982 94 T HN 0.081 nan 8.240 nan 0.000 0.544 95 Q N 3.084 122.885 119.800 0.002 0.000 2.456 95 Q HA 0.404 4.745 4.340 0.000 0.000 0.284 95 Q C -0.214 175.765 176.000 -0.035 0.000 1.061 95 Q CA -0.835 54.961 55.803 -0.011 0.000 0.799 95 Q CB 1.896 30.626 28.738 -0.014 0.000 1.445 95 Q HN 0.725 nan 8.270 nan 0.000 0.411 96 I N 2.983 123.524 120.570 -0.050 0.000 2.741 96 I HA -0.038 4.132 4.170 0.000 0.000 0.288 96 I C -1.809 174.264 176.117 -0.072 0.000 1.192 96 I CA -0.975 60.273 61.300 -0.087 0.000 1.426 96 I CB -0.097 37.856 38.000 -0.078 0.000 1.367 96 I HN 0.188 nan 8.210 nan 0.000 0.563 97 P HA -0.036 nan 4.420 nan 0.000 0.264 97 P C -0.545 176.729 177.300 -0.044 0.000 1.179 97 P CA -0.120 62.944 63.100 -0.060 0.000 0.763 97 P CB 0.452 32.108 31.700 -0.074 0.000 0.806 98 A N 3.262 126.066 122.820 -0.027 0.000 2.520 98 A HA 0.428 4.748 4.320 0.000 0.000 0.245 98 A C 1.398 178.971 177.584 -0.020 0.000 1.072 98 A CA 0.426 52.451 52.037 -0.020 0.000 0.761 98 A CB -1.126 17.867 19.000 -0.012 0.000 1.004 98 A HN 0.916 nan 8.150 nan 0.000 0.499 99 G N 2.090 110.878 108.800 -0.020 0.000 2.323 99 G HA2 -0.162 3.798 3.960 0.000 0.000 0.292 99 G HA3 -0.162 3.798 3.960 0.000 0.000 0.292 99 G C 0.456 175.344 174.900 -0.021 0.000 1.040 99 G CA 0.651 45.741 45.100 -0.018 0.000 0.942 99 G HN 1.642 nan 8.290 nan 0.000 0.506 100 S N -0.900 114.780 115.700 -0.033 0.000 2.560 100 S HA 0.351 4.821 4.470 0.000 0.000 0.284 100 S C 1.805 176.386 174.600 -0.033 0.000 1.327 100 S CA 0.153 58.327 58.200 -0.042 0.000 1.055 100 S CB 0.171 63.330 63.200 -0.068 0.000 0.868 100 S HN 1.169 nan 8.310 nan 0.000 0.506 101 I N 2.495 123.052 120.570 -0.023 0.000 3.956 101 I HA 0.428 4.598 4.170 0.000 0.000 0.333 101 I C 1.095 177.199 176.117 -0.022 0.000 1.302 101 I CA 0.091 61.383 61.300 -0.013 0.000 1.122 101 I CB -0.970 37.035 38.000 0.009 0.000 1.013 101 I HN 0.846 nan 8.210 nan 0.000 0.405 102 G N 1.926 110.701 108.800 -0.042 0.000 2.596 102 G HA2 -0.134 3.826 3.960 0.000 0.000 0.295 102 G HA3 -0.134 3.826 3.960 0.000 0.000 0.295 102 G C 0.784 175.664 174.900 -0.034 0.000 1.240 102 G CA 0.408 45.472 45.100 -0.060 0.000 0.985 102 G HN 1.453 nan 8.290 nan 0.000 0.555 103 G N -1.153 107.623 108.800 -0.039 0.000 2.629 103 G HA2 0.091 4.051 3.960 0.000 0.000 0.313 103 G HA3 0.091 4.051 3.960 0.000 0.000 0.313 103 G C 2.010 176.928 174.900 0.029 0.000 1.217 103 G CA 2.374 47.463 45.100 -0.018 0.000 0.994 103 G HN 2.495 nan 8.290 nan 0.000 0.549 104 G N -0.141 108.740 108.800 0.135 0.000 2.679 104 G HA2 0.233 4.193 3.960 0.000 0.000 0.212 104 G HA3 0.233 4.193 3.960 0.000 0.000 0.212 104 G C 1.734 176.661 174.900 0.045 0.000 1.137 104 G CA 2.179 47.428 45.100 0.248 0.000 0.787 104 G HN 1.808 nan 8.290 nan 0.000 0.534 105 T N -1.330 113.199 114.554 -0.042 0.000 3.088 105 T HA 0.150 4.500 4.350 0.000 0.000 0.259 105 T C 1.567 176.121 174.700 -0.244 0.000 1.122 105 T CA 0.333 62.305 62.100 -0.214 0.000 1.095 105 T CB -0.254 68.528 68.868 -0.144 0.000 0.930 105 T HN 0.427 nan 8.240 nan 0.000 0.508 106 L N 0.253 121.366 121.223 -0.183 0.000 4.179 106 L HA -0.234 4.106 4.340 0.000 0.000 0.418 106 L C 1.369 178.039 176.870 -0.334 0.000 1.168 106 L CA 0.427 55.127 54.840 -0.232 0.000 0.972 106 L CB -2.501 39.420 42.059 -0.230 0.000 2.005 106 L HN 0.683 nan 8.230 nan 0.000 0.935 107 G N -0.562 108.058 108.800 -0.299 0.000 2.179 107 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 107 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 107 G C 0.488 175.100 174.900 -0.479 0.000 1.010 107 G CA 0.711 45.617 45.100 -0.325 0.000 0.736 107 G HN 1.165 nan 8.290 nan 0.000 0.513 108 V N -3.346 116.218 119.914 -0.585 0.000 3.382 108 V HA 0.692 4.812 4.120 0.000 0.000 0.296 108 V C 0.654 176.400 176.094 -0.580 0.000 1.529 108 V CA 1.112 62.907 62.300 -0.841 0.000 1.048 108 V CB 0.214 31.083 31.823 -1.589 0.000 0.878 108 V HN 1.528 nan 8.190 nan 0.000 0.442 109 S N 0.758 116.261 115.700 -0.327 0.000 2.704 109 S HA 0.721 5.191 4.470 0.000 0.000 0.296 109 S C -0.843 173.708 174.600 -0.082 0.000 1.138 109 S CA -0.077 58.053 58.200 -0.118 0.000 0.875 109 S CB 2.242 65.404 63.200 -0.062 0.000 1.151 109 S HN 0.497 nan 8.310 nan 0.000 0.500 110 D N 0.173 120.562 120.400 -0.019 0.000 2.433 110 D HA 0.321 4.961 4.640 0.000 0.000 0.255 110 D C 1.162 177.483 176.300 0.035 0.000 1.226 110 D CA -0.366 53.635 54.000 0.003 0.000 1.015 110 D CB -0.739 40.073 40.800 0.021 0.000 1.091 110 D HN 0.427 nan 8.370 nan 0.000 0.527 111 T N -0.566 114.026 114.554 0.064 0.000 2.699 111 T HA -0.136 4.214 4.350 0.000 0.000 0.268 111 T C 1.428 176.260 174.700 0.221 0.000 1.036 111 T CA 1.226 63.403 62.100 0.128 0.000 1.147 111 T CB -0.150 68.767 68.868 0.081 0.000 0.862 111 T HN 0.341 nan 8.240 nan 0.000 0.446 112 K N 0.531 121.026 120.400 0.157 0.000 2.442 112 K HA 0.092 4.412 4.320 0.000 0.000 0.198 112 K C 1.705 178.468 176.600 0.271 0.000 1.042 112 K CA 0.773 57.173 56.287 0.189 0.000 0.958 112 K CB -0.518 32.043 32.500 0.102 0.000 0.766 112 K HN 0.550 nan 8.250 nan 0.000 0.474 113 G N 0.338 109.227 108.800 0.147 0.000 2.144 113 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 113 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 113 G C 0.158 175.038 174.900 -0.033 0.000 0.988 113 G CA 0.131 45.160 45.100 -0.118 0.000 0.659 113 G HN 0.580 nan 8.290 nan 0.000 0.522 114 A N -0.627 122.212 122.820 0.031 0.000 2.294 114 A HA 1.076 5.396 4.320 0.000 0.000 0.330 114 A C 0.725 178.378 177.584 0.115 0.000 1.133 114 A CA 0.423 52.492 52.037 0.053 0.000 0.836 114 A CB 1.729 20.748 19.000 0.032 0.000 1.190 114 A HN 2.053 nan 8.150 nan 0.000 0.492 115 G N -0.939 107.968 108.800 0.178 0.000 2.430 115 G HA2 0.460 4.420 3.960 0.000 0.000 0.300 115 G HA3 0.460 4.420 3.960 0.000 0.000 0.300 115 G C -1.599 173.484 174.900 0.306 0.000 1.330 115 G CA -0.606 44.672 45.100 0.297 0.000 0.813 115 G HN 0.997 nan 8.290 nan 0.000 0.487 116 H N -0.120 119.116 119.070 0.278 0.000 2.725 116 H HA 0.617 5.173 4.556 0.000 0.000 0.283 116 H C -0.827 174.674 175.328 0.288 0.000 1.110 116 H CA -0.867 55.269 56.048 0.146 0.000 1.289 116 H CB 0.243 30.057 29.762 0.087 0.000 1.400 116 H HN 0.603 nan 8.280 nan 0.000 0.493 117 F N 1.645 121.649 119.950 0.089 0.000 2.944 117 F HA 0.479 5.006 4.527 0.000 0.000 0.324 117 F C -2.546 173.247 175.800 -0.012 0.000 1.151 117 F CA -1.076 56.915 58.000 -0.014 0.000 0.883 117 F CB 0.554 39.563 39.000 0.015 0.000 1.341 117 F HN -0.003 nan 8.300 nan 0.000 0.456 118 V N 1.147 121.080 119.914 0.032 0.000 2.623 118 V HA 0.927 5.047 4.120 0.000 0.000 0.304 118 V C -0.129 176.024 176.094 0.099 0.000 1.054 118 V CA 0.106 62.374 62.300 -0.052 0.000 0.882 118 V CB 1.196 32.975 31.823 -0.074 0.000 1.002 118 V HN 1.415 nan 8.190 nan 0.000 0.424 119 G N 2.768 111.652 108.800 0.140 0.000 2.649 119 G HA2 0.637 4.597 3.960 0.000 0.000 0.290 119 G HA3 0.637 4.597 3.960 0.000 0.000 0.290 119 G C -1.956 173.027 174.900 0.138 0.000 1.426 119 G CA -0.540 44.643 45.100 0.138 0.000 0.794 119 G HN 0.494 nan 8.290 nan 0.000 0.483 120 V N 1.245 121.269 119.914 0.183 0.000 2.357 120 V HA 0.431 4.552 4.120 0.000 0.000 0.284 120 V C -0.051 175.946 176.094 -0.163 0.000 1.018 120 V CA -0.666 61.677 62.300 0.071 0.000 0.841 120 V CB 0.891 32.870 31.823 0.259 0.000 0.991 120 V HN 0.904 nan 8.190 nan 0.000 0.437 121 E N 4.013 124.029 120.200 -0.306 0.000 2.214 121 E HA 0.621 4.971 4.350 0.000 0.000 0.274 121 E C -1.445 174.718 176.600 -0.729 0.000 0.977 121 E CA -0.691 55.503 56.400 -0.343 0.000 0.827 121 E CB 1.538 31.174 29.700 -0.107 0.000 1.130 121 E HN 0.445 nan 8.360 nan 0.000 0.394 122 F N 1.290 121.208 119.950 -0.053 0.000 2.449 122 F HA 0.205 4.732 4.527 0.000 0.000 0.329 122 F C -0.080 175.744 175.800 0.040 0.000 1.245 122 F CA -0.951 57.007 58.000 -0.070 0.000 1.193 122 F CB 0.739 39.640 39.000 -0.165 0.000 1.425 122 F HN 0.443 nan 8.300 nan 0.000 0.544 123 D N 1.375 121.745 120.400 -0.051 0.000 2.383 123 D HA 0.048 4.688 4.640 0.000 0.000 0.252 123 D C 1.096 177.418 176.300 0.036 0.000 1.166 123 D CA 0.490 54.433 54.000 -0.096 0.000 0.879 123 D CB 1.386 41.921 40.800 -0.442 0.000 1.164 123 D HN 0.504 nan 8.370 nan 0.000 0.462 124 T N 1.009 115.668 114.554 0.175 0.000 3.084 124 T HA 0.146 4.496 4.350 0.000 0.000 0.270 124 T C -0.013 174.835 174.700 0.247 0.000 1.008 124 T CA -0.434 61.789 62.100 0.206 0.000 0.900 124 T CB -0.186 68.808 68.868 0.209 0.000 1.084 124 T HN 0.359 nan 8.240 nan 0.000 0.538 125 Y N 0.681 121.064 120.300 0.138 0.000 2.504 125 Y HA 0.600 5.150 4.550 0.000 0.000 0.344 125 Y C -0.880 175.127 175.900 0.178 0.000 1.023 125 Y CA -1.220 56.963 58.100 0.138 0.000 1.020 125 Y CB 2.335 40.867 38.460 0.120 0.000 1.282 125 Y HN -0.007 nan 8.280 nan 0.000 0.454 126 S N 4.560 119.926 115.700 -0.556 0.000 2.642 126 S HA 0.332 4.802 4.470 0.000 0.000 0.309 126 S C -1.143 173.389 174.600 -0.114 0.000 1.125 126 S CA -0.530 57.541 58.200 -0.215 0.000 1.055 126 S CB -1.065 62.009 63.200 -0.210 0.000 1.157 126 S HN 0.656 nan 8.310 nan 0.000 0.513 127 N N 2.250 121.080 118.700 0.217 0.000 2.411 127 N HA 0.136 4.877 4.740 0.000 0.000 0.259 127 N C 1.164 176.721 175.510 0.079 0.000 1.103 127 N CA -0.138 53.053 53.050 0.235 0.000 0.954 127 N CB 1.422 40.107 38.487 0.330 0.000 1.085 127 N HN 0.595 nan 8.380 nan 0.000 0.485 128 S N 1.738 117.443 115.700 0.007 0.000 2.436 128 S HA -0.148 4.322 4.470 0.000 0.000 0.228 128 S C 1.442 175.998 174.600 -0.074 0.000 1.014 128 S CA 0.374 58.560 58.200 -0.022 0.000 0.950 128 S CB -0.181 63.005 63.200 -0.023 0.000 0.784 128 S HN 0.691 nan 8.310 nan 0.000 0.504 129 E N 0.733 120.808 120.200 -0.207 0.000 2.265 129 E HA -0.194 4.156 4.350 0.000 0.000 0.196 129 E C 0.437 176.863 176.600 -0.291 0.000 0.996 129 E CA 1.061 57.262 56.400 -0.331 0.000 0.832 129 E CB -0.554 28.810 29.700 -0.560 0.000 0.756 129 E HN 0.756 nan 8.360 nan 0.000 0.491 130 Y N 0.673 121.006 120.300 0.055 0.000 2.584 130 Y HA 0.296 4.846 4.550 0.000 0.000 0.254 130 Y C 0.141 176.064 175.900 0.038 0.000 1.177 130 Y CA -1.047 57.085 58.100 0.053 0.000 1.216 130 Y CB -0.036 38.469 38.460 0.075 0.000 1.172 130 Y HN -0.088 nan 8.280 nan 0.000 0.529 131 N N 1.335 120.104 118.700 0.116 0.000 2.758 131 N HA -0.192 4.548 4.740 0.000 0.000 0.248 131 N C -1.067 174.467 175.510 0.041 0.000 1.076 131 N CA 0.900 53.986 53.050 0.060 0.000 0.696 131 N CB -0.831 37.687 38.487 0.051 0.000 0.979 131 N HN 0.377 nan 8.380 nan 0.000 0.550 132 D N 0.618 121.054 120.400 0.060 0.000 2.362 132 D HA 0.274 4.914 4.640 0.000 0.000 0.242 132 D C -1.740 174.503 176.300 -0.096 0.000 1.132 132 D CA -0.672 53.326 54.000 -0.004 0.000 0.907 132 D CB 0.593 41.469 40.800 0.127 0.000 1.195 132 D HN 0.108 nan 8.370 nan 0.000 0.429 133 P HA 0.123 nan 4.420 nan 0.000 0.274 133 P C -1.739 175.516 177.300 -0.075 0.000 1.246 133 P CA -0.936 62.059 63.100 -0.175 0.000 0.795 133 P CB 0.250 31.785 31.700 -0.275 0.000 1.006 134 P HA -0.125 nan 4.420 nan 0.000 0.218 134 P C 0.425 177.731 177.300 0.009 0.000 1.148 134 P CA 1.671 64.760 63.100 -0.019 0.000 0.822 134 P CB -0.118 31.575 31.700 -0.013 0.000 0.784 135 T N -3.668 110.922 114.554 0.060 0.000 2.841 135 T HA 0.358 4.708 4.350 0.000 0.000 0.276 135 T C -0.211 174.643 174.700 0.256 0.000 1.003 135 T CA -0.864 61.301 62.100 0.109 0.000 0.995 135 T CB 0.619 69.541 68.868 0.091 0.000 1.260 135 T HN -0.275 nan 8.240 nan 0.000 0.581 136 D N 1.841 122.372 120.400 0.218 0.000 2.423 136 D HA 0.318 4.958 4.640 0.000 0.000 0.238 136 D C 0.301 176.864 176.300 0.438 0.000 1.142 136 D CA 0.692 54.857 54.000 0.274 0.000 0.884 136 D CB 0.160 41.045 40.800 0.142 0.000 1.199 136 D HN 0.805 nan 8.370 nan 0.000 0.438 137 H N -2.351 116.946 119.070 0.379 0.000 2.981 137 H HA 0.509 5.065 4.556 0.000 0.000 0.327 137 H C -1.588 173.891 175.328 0.252 0.000 1.342 137 H CA -0.972 55.280 56.048 0.341 0.000 1.123 137 H CB 0.047 29.919 29.762 0.183 0.000 1.851 137 H HN 0.080 nan 8.280 nan 0.000 0.531 138 V N 0.656 120.656 119.914 0.143 0.000 2.459 138 V HA 0.673 4.793 4.120 0.000 0.000 0.295 138 V C 0.544 176.628 176.094 -0.016 0.000 1.029 138 V CA 0.053 62.249 62.300 -0.173 0.000 0.874 138 V CB 1.297 32.944 31.823 -0.293 0.000 0.985 138 V HN 1.033 nan 8.190 nan 0.000 0.438 139 G N 4.085 112.840 108.800 -0.075 0.000 2.574 139 G HA2 0.709 4.669 3.960 0.000 0.000 0.299 139 G HA3 0.709 4.669 3.960 0.000 0.000 0.299 139 G C -1.295 173.594 174.900 -0.019 0.000 1.298 139 G CA -0.664 44.455 45.100 0.031 0.000 0.952 139 G HN 0.420 nan 8.290 nan 0.000 0.477 140 I N 1.759 122.341 120.570 0.020 0.000 2.321 140 I HA 0.328 4.498 4.170 0.000 0.000 0.291 140 I C -0.935 175.194 176.117 0.021 0.000 0.998 140 I CA -0.702 60.617 61.300 0.030 0.000 1.227 140 I CB 1.338 39.363 38.000 0.042 0.000 1.368 140 I HN 0.281 nan 8.210 nan 0.000 0.466 141 D N 5.904 126.316 120.400 0.020 0.000 2.362 141 D HA 0.479 5.119 4.640 0.000 0.000 0.247 141 D C -0.517 175.684 176.300 -0.163 0.000 1.050 141 D CA -0.237 53.745 54.000 -0.031 0.000 0.839 141 D CB 2.977 43.823 40.800 0.077 0.000 1.283 141 D HN 0.071 nan 8.370 nan 0.000 0.477 142 V N 3.647 123.417 119.914 -0.241 0.000 2.398 142 V HA 0.211 4.331 4.120 0.000 0.000 0.282 142 V C 0.215 176.057 176.094 -0.420 0.000 1.014 142 V CA -0.849 61.269 62.300 -0.304 0.000 0.838 142 V CB 0.884 32.618 31.823 -0.149 0.000 1.018 142 V HN 0.551 nan 8.190 nan 0.000 0.432 143 N N 1.553 119.797 118.700 -0.760 0.000 2.765 143 N HA -0.188 4.552 4.740 0.000 0.000 0.248 143 N C 0.140 175.388 175.510 -0.437 0.000 1.063 143 N CA 1.739 54.408 53.050 -0.635 0.000 0.862 143 N CB -0.608 37.730 38.487 -0.249 0.000 1.145 143 N HN 0.829 nan 8.380 nan 0.000 0.581 144 S N -1.319 114.119 115.700 -0.438 0.000 2.547 144 S HA 0.503 4.973 4.470 0.000 0.000 0.270 144 S C 0.725 175.324 174.600 -0.000 0.000 1.150 144 S CA -0.185 57.950 58.200 -0.109 0.000 0.850 144 S CB 1.645 64.799 63.200 -0.076 0.000 1.118 144 S HN 0.175 nan 8.310 nan 0.000 0.461 145 V N 0.011 119.929 119.914 0.005 0.000 3.541 145 V HA 0.332 4.452 4.120 0.000 0.000 0.267 145 V C 0.739 176.833 176.094 0.001 0.000 1.213 145 V CA 0.752 63.036 62.300 -0.026 0.000 1.149 145 V CB -0.480 31.182 31.823 -0.268 0.000 0.822 145 V HN 0.800 nan 8.190 nan 0.000 0.462 146 D N 2.445 122.855 120.400 0.017 0.000 2.508 146 D HA 0.133 4.773 4.640 0.000 0.000 0.224 146 D C 0.252 176.573 176.300 0.034 0.000 1.171 146 D CA 0.323 54.365 54.000 0.070 0.000 1.006 146 D CB 0.209 41.057 40.800 0.080 0.000 1.073 146 D HN 0.430 nan 8.370 nan 0.000 0.513 147 S N 1.465 117.194 115.700 0.048 0.000 2.571 147 S HA -0.065 4.405 4.470 0.000 0.000 0.298 147 S C 1.878 176.486 174.600 0.013 0.000 1.280 147 S CA -0.602 57.618 58.200 0.034 0.000 1.052 147 S CB 1.442 64.680 63.200 0.064 0.000 0.799 147 S HN 0.341 nan 8.310 nan 0.000 0.501 148 V N 2.702 122.617 119.914 0.002 0.000 2.548 148 V HA 0.019 4.139 4.120 0.000 0.000 0.249 148 V C 0.939 177.037 176.094 0.007 0.000 1.055 148 V CA 1.559 63.858 62.300 -0.002 0.000 1.065 148 V CB -0.586 31.232 31.823 -0.009 0.000 0.681 148 V HN 0.821 nan 8.190 nan 0.000 0.462 149 K N -0.228 120.182 120.400 0.016 0.000 2.589 149 K HA 0.438 4.758 4.320 0.000 0.000 0.265 149 K C -1.062 175.558 176.600 0.034 0.000 0.935 149 K CA -0.164 56.135 56.287 0.020 0.000 0.850 149 K CB 2.175 34.688 32.500 0.022 0.000 1.372 149 K HN 0.183 nan 8.250 nan 0.000 0.420 150 T N -1.066 113.508 114.554 0.032 0.000 2.883 150 T HA 0.656 5.006 4.350 0.000 0.000 0.296 150 T C -1.453 173.289 174.700 0.070 0.000 1.117 150 T CA -0.784 61.354 62.100 0.063 0.000 1.006 150 T CB 1.733 70.618 68.868 0.028 0.000 1.191 150 T HN 0.361 nan 8.240 nan 0.000 0.508 151 V N 1.793 121.779 119.914 0.120 0.000 2.709 151 V HA 0.660 4.780 4.120 0.000 0.000 0.308 151 V C -2.891 173.331 176.094 0.213 0.000 1.062 151 V CA -2.498 59.879 62.300 0.129 0.000 0.901 151 V CB 2.118 34.006 31.823 0.109 0.000 1.003 151 V HN 0.875 nan 8.190 nan 0.000 0.425 152 P HA 0.193 nan 4.420 nan 0.000 0.265 152 P C -1.436 176.077 177.300 0.355 0.000 1.193 152 P CA 0.514 63.761 63.100 0.245 0.000 0.765 152 P CB 0.303 32.097 31.700 0.156 0.000 0.823 153 W N 3.513 124.904 121.300 0.151 0.000 3.274 153 W HA 0.582 5.242 4.660 0.000 0.000 0.353 153 W C -1.520 175.076 176.519 0.127 0.000 1.147 153 W CA -0.342 57.090 57.345 0.144 0.000 1.054 153 W CB 1.213 30.782 29.460 0.180 0.000 1.510 153 W HN 0.241 nan 8.180 nan 0.000 0.602 154 N N 1.052 119.318 118.700 -0.722 0.000 2.537 154 N HA 0.262 5.002 4.740 0.000 0.000 0.281 154 N C -2.159 172.662 175.510 -1.148 0.000 1.097 154 N CA -0.288 52.377 53.050 -0.641 0.000 0.964 154 N CB 1.950 40.230 38.487 -0.344 0.000 1.588 154 N HN 0.289 nan 8.380 nan 0.000 0.511 155 S N 2.789 118.042 115.700 -0.744 0.000 2.430 155 S HA 0.430 4.900 4.470 0.000 0.000 0.289 155 S C -0.630 173.803 174.600 -0.278 0.000 1.143 155 S CA -0.473 57.374 58.200 -0.589 0.000 1.067 155 S CB -0.030 63.069 63.200 -0.169 0.000 0.964 155 S HN 0.355 nan 8.310 nan 0.000 0.485 156 V N 5.499 125.275 119.914 -0.231 0.000 2.364 156 V HA 0.320 4.440 4.120 0.000 0.000 0.272 156 V C 0.719 176.783 176.094 -0.050 0.000 1.036 156 V CA -0.726 61.503 62.300 -0.120 0.000 0.880 156 V CB 1.084 32.842 31.823 -0.109 0.000 0.991 156 V HN 0.905 nan 8.190 nan 0.000 0.460 157 S N 4.387 120.067 115.700 -0.033 0.000 2.525 157 S HA 0.399 4.869 4.470 0.000 0.000 0.285 157 S C 1.390 175.986 174.600 -0.006 0.000 1.283 157 S CA 0.844 59.038 58.200 -0.009 0.000 1.072 157 S CB -0.097 63.098 63.200 -0.008 0.000 0.867 157 S HN 1.830 nan 8.310 nan 0.000 0.492 158 G N 2.984 111.787 108.800 0.005 0.000 2.195 158 G HA2 -0.136 3.824 3.960 0.000 0.000 0.246 158 G HA3 -0.136 3.824 3.960 0.000 0.000 0.246 158 G C 0.227 175.126 174.900 -0.001 0.000 0.984 158 G CA 0.051 45.154 45.100 0.004 0.000 0.633 158 G HN 1.462 nan 8.290 nan 0.000 0.525 159 A N 0.189 123.004 122.820 -0.008 0.000 2.331 159 A HA 0.715 5.035 4.320 0.000 0.000 0.283 159 A C 0.420 177.979 177.584 -0.042 0.000 1.142 159 A CA 0.050 52.072 52.037 -0.025 0.000 0.812 159 A CB 1.265 20.243 19.000 -0.036 0.000 1.074 159 A HN 1.090 nan 8.150 nan 0.000 0.497 160 V N 3.866 123.744 119.914 -0.060 0.000 2.408 160 V HA 0.238 4.358 4.120 0.000 0.000 0.267 160 V C 0.079 176.060 176.094 -0.189 0.000 1.047 160 V CA -0.155 62.083 62.300 -0.103 0.000 0.937 160 V CB 0.854 32.641 31.823 -0.060 0.000 0.999 160 V HN 0.588 nan 8.190 nan 0.000 0.472 161 V N 5.888 125.556 119.914 -0.409 0.000 2.472 161 V HA 0.453 4.574 4.120 0.000 0.000 0.290 161 V C 0.098 175.863 176.094 -0.547 0.000 1.037 161 V CA -0.904 61.066 62.300 -0.550 0.000 0.908 161 V CB 1.731 32.969 31.823 -0.975 0.000 0.985 161 V HN 0.797 nan 8.190 nan 0.000 0.454 162 K N 2.595 122.797 120.400 -0.331 0.000 2.156 162 K HA 0.841 5.161 4.320 0.000 0.000 0.254 162 K C -1.389 175.023 176.600 -0.313 0.000 0.950 162 K CA -0.555 55.570 56.287 -0.271 0.000 0.849 162 K CB 2.206 34.615 32.500 -0.151 0.000 1.100 162 K HN 0.474 nan 8.250 nan 0.000 0.434 163 V N 1.432 121.079 119.914 -0.445 0.000 2.808 163 V HA 0.406 4.526 4.120 0.000 0.000 0.308 163 V C -0.871 174.940 176.094 -0.471 0.000 1.099 163 V CA -0.861 61.132 62.300 -0.511 0.000 0.920 163 V CB 2.287 33.571 31.823 -0.897 0.000 1.014 163 V HN 0.791 nan 8.190 nan 0.000 0.425 164 T N 3.380 117.799 114.554 -0.225 0.000 2.848 164 T HA 0.712 5.062 4.350 0.000 0.000 0.285 164 T C -0.786 173.908 174.700 -0.010 0.000 0.995 164 T CA -0.459 61.573 62.100 -0.112 0.000 0.970 164 T CB 1.805 70.638 68.868 -0.059 0.000 0.976 164 T HN 0.416 nan 8.240 nan 0.000 0.441 165 V N 4.434 124.394 119.914 0.078 0.000 2.588 165 V HA 0.581 4.701 4.120 0.000 0.000 0.304 165 V C -0.577 175.619 176.094 0.170 0.000 1.042 165 V CA -0.806 61.615 62.300 0.202 0.000 0.877 165 V CB 1.814 33.894 31.823 0.428 0.000 0.996 165 V HN 0.802 nan 8.190 nan 0.000 0.425 166 I N 4.437 125.054 120.570 0.077 0.000 2.436 166 I HA 0.440 4.610 4.170 0.000 0.000 0.289 166 I C -1.522 174.507 176.117 -0.147 0.000 1.010 166 I CA -0.773 60.498 61.300 -0.048 0.000 1.098 166 I CB 2.015 39.983 38.000 -0.053 0.000 1.266 166 I HN 0.640 nan 8.210 nan 0.000 0.434 167 Y N 5.401 125.360 120.300 -0.568 0.000 2.338 167 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 167 Y C -0.719 174.973 175.900 -0.347 0.000 0.965 167 Y CA -1.088 56.652 58.100 -0.599 0.000 1.208 167 Y CB 1.266 38.989 38.460 -1.228 0.000 1.132 167 Y HN 0.525 nan 8.280 nan 0.000 0.469 168 D N 3.136 123.102 120.400 -0.723 0.000 2.396 168 D HA 0.165 4.805 4.640 0.000 0.000 0.225 168 D C 0.890 176.742 176.300 -0.746 0.000 1.121 168 D CA 0.186 53.870 54.000 -0.526 0.000 0.853 168 D CB 1.221 41.831 40.800 -0.316 0.000 1.043 168 D HN 0.555 nan 8.370 nan 0.000 0.500 169 S N 2.212 117.605 115.700 -0.512 0.000 2.382 169 S HA -0.225 4.245 4.470 0.000 0.000 0.228 169 S C 2.024 176.514 174.600 -0.182 0.000 1.027 169 S CA 1.174 59.193 58.200 -0.302 0.000 0.991 169 S CB -0.429 62.776 63.200 0.008 0.000 0.823 169 S HN 0.389 nan 8.310 nan 0.000 0.469 170 S N 2.022 117.634 115.700 -0.147 0.000 2.370 170 S HA -0.146 4.324 4.470 0.000 0.000 0.226 170 S C 2.022 176.560 174.600 -0.104 0.000 1.033 170 S CA 2.151 60.294 58.200 -0.095 0.000 1.011 170 S CB -1.131 62.022 63.200 -0.078 0.000 0.852 170 S HN 0.911 nan 8.310 nan 0.000 0.457 171 T N -1.779 112.686 114.554 -0.149 0.000 3.086 171 T HA 0.324 4.674 4.350 0.000 0.000 0.250 171 T C 0.449 175.067 174.700 -0.136 0.000 1.074 171 T CA 0.067 62.094 62.100 -0.122 0.000 0.988 171 T CB -0.442 68.358 68.868 -0.114 0.000 0.988 171 T HN 0.518 nan 8.240 nan 0.000 0.530 172 K N 1.315 121.587 120.400 -0.213 0.000 3.035 172 K HA -0.134 4.186 4.320 0.000 0.000 0.262 172 K C -0.686 175.853 176.600 -0.101 0.000 1.024 172 K CA 0.737 56.930 56.287 -0.156 0.000 0.748 172 K CB -2.361 30.150 32.500 0.018 0.000 1.247 172 K HN 0.498 nan 8.250 nan 0.000 0.482 173 T N 0.997 115.396 114.554 -0.258 0.000 2.795 173 T HA 0.479 4.829 4.350 0.000 0.000 0.282 173 T C -0.386 174.285 174.700 -0.048 0.000 0.980 173 T CA -0.782 61.257 62.100 -0.101 0.000 1.012 173 T CB 1.575 70.383 68.868 -0.099 0.000 0.936 173 T HN 0.157 nan 8.240 nan 0.000 0.457 174 L N 3.112 124.417 121.223 0.137 0.000 2.287 174 L HA 0.616 4.956 4.340 0.000 0.000 0.287 174 L C -0.466 176.472 176.870 0.114 0.000 1.022 174 L CA 0.059 55.026 54.840 0.212 0.000 0.814 174 L CB 1.374 43.597 42.059 0.273 0.000 1.217 174 L HN 0.586 nan 8.230 nan 0.000 0.420 175 S N 3.688 119.442 115.700 0.090 0.000 2.502 175 S HA 0.773 5.243 4.470 0.000 0.000 0.304 175 S C -0.899 173.759 174.600 0.097 0.000 1.097 175 S CA -0.581 57.660 58.200 0.068 0.000 1.045 175 S CB 1.791 65.004 63.200 0.023 0.000 1.019 175 S HN 0.370 nan 8.310 nan 0.000 0.481 176 V N 2.106 122.075 119.914 0.091 0.000 2.604 176 V HA 0.870 4.990 4.120 0.000 0.000 0.305 176 V C -0.265 175.865 176.094 0.060 0.000 1.043 176 V CA -0.734 61.626 62.300 0.101 0.000 0.888 176 V CB 1.620 33.516 31.823 0.122 0.000 0.995 176 V HN 0.972 nan 8.190 nan 0.000 0.429 177 A N 4.323 127.168 122.820 0.042 0.000 2.375 177 A HA 0.809 5.129 4.320 0.000 0.000 0.291 177 A C -0.961 176.625 177.584 0.003 0.000 1.160 177 A CA -0.474 51.576 52.037 0.022 0.000 0.747 177 A CB 1.366 20.370 19.000 0.008 0.000 1.170 177 A HN 0.664 nan 8.150 nan 0.000 0.458 178 V N 2.277 122.203 119.914 0.020 0.000 2.398 178 V HA 0.443 4.563 4.120 0.000 0.000 0.286 178 V C 0.299 176.428 176.094 0.059 0.000 1.026 178 V CA -0.320 61.987 62.300 0.011 0.000 0.868 178 V CB 1.600 33.403 31.823 -0.033 0.000 0.982 178 V HN 0.828 nan 8.190 nan 0.000 0.443 179 T N 5.341 119.907 114.554 0.019 0.000 2.762 179 T HA 0.286 4.636 4.350 0.000 0.000 0.303 179 T C 0.302 175.049 174.700 0.079 0.000 0.977 179 T CA -0.361 61.761 62.100 0.037 0.000 0.961 179 T CB -0.155 68.703 68.868 -0.017 0.000 0.944 179 T HN 0.613 nan 8.240 nan 0.000 0.481 180 N N 2.300 121.086 118.700 0.143 0.000 2.381 180 N HA 0.050 4.790 4.740 0.000 0.000 0.254 180 N C 1.154 176.692 175.510 0.047 0.000 1.264 180 N CA -0.373 52.764 53.050 0.143 0.000 0.942 180 N CB 0.844 39.427 38.487 0.161 0.000 1.190 180 N HN 0.568 nan 8.380 nan 0.000 0.495 181 D N 0.211 120.620 120.400 0.015 0.000 2.097 181 D HA -0.139 4.501 4.640 0.000 0.000 0.197 181 D C 1.374 177.672 176.300 -0.004 0.000 0.984 181 D CA 1.289 55.283 54.000 -0.009 0.000 0.826 181 D CB -0.131 40.652 40.800 -0.028 0.000 0.973 181 D HN 0.722 nan 8.370 nan 0.000 0.460 182 N N -1.578 117.121 118.700 -0.002 0.000 2.609 182 N HA -0.046 4.694 4.740 0.000 0.000 0.190 182 N C 1.370 176.886 175.510 0.011 0.000 1.157 182 N CA 0.826 53.877 53.050 0.002 0.000 0.918 182 N CB 0.254 38.741 38.487 0.000 0.000 0.978 182 N HN 0.289 nan 8.380 nan 0.000 0.448 183 G N 0.179 108.990 108.800 0.018 0.000 2.254 183 G HA2 -0.232 3.728 3.960 0.000 0.000 0.225 183 G HA3 -0.232 3.728 3.960 0.000 0.000 0.225 183 G C -0.442 174.478 174.900 0.033 0.000 1.003 183 G CA 0.117 45.229 45.100 0.020 0.000 0.622 183 G HN 0.443 nan 8.290 nan 0.000 0.507 184 D N 1.406 121.833 120.400 0.046 0.000 2.368 184 D HA 0.512 5.152 4.640 0.000 0.000 0.240 184 D C 1.246 177.597 176.300 0.084 0.000 1.169 184 D CA 0.629 54.666 54.000 0.061 0.000 0.906 184 D CB 1.027 41.869 40.800 0.070 0.000 1.187 184 D HN 0.809 nan 8.370 nan 0.000 0.435 185 I N -2.718 117.900 120.570 0.081 0.000 2.750 185 I HA 0.582 4.752 4.170 0.000 0.000 0.308 185 I C -0.379 175.807 176.117 0.115 0.000 1.016 185 I CA -0.645 60.709 61.300 0.089 0.000 1.098 185 I CB 2.103 40.135 38.000 0.055 0.000 1.279 185 I HN -0.026 nan 8.210 nan 0.000 0.454 186 T N 2.102 116.732 114.554 0.127 0.000 2.881 186 T HA 0.587 4.937 4.350 0.000 0.000 0.290 186 T C -0.282 174.465 174.700 0.080 0.000 1.000 186 T CA -0.603 61.578 62.100 0.135 0.000 0.978 186 T CB 1.761 70.765 68.868 0.228 0.000 0.997 186 T HN 0.938 nan 8.240 nan 0.000 0.443 187 T N 0.452 115.047 114.554 0.069 0.000 2.916 187 T HA 0.874 5.224 4.350 0.000 0.000 0.292 187 T C -0.781 173.948 174.700 0.049 0.000 1.055 187 T CA -0.912 61.218 62.100 0.050 0.000 1.009 187 T CB 1.759 70.652 68.868 0.042 0.000 1.118 187 T HN 0.687 nan 8.240 nan 0.000 0.497 188 I N 0.448 121.044 120.570 0.043 0.000 2.743 188 I HA 0.683 4.853 4.170 0.000 0.000 0.292 188 I C -1.683 174.462 176.117 0.046 0.000 1.343 188 I CA -0.831 60.495 61.300 0.042 0.000 1.038 188 I CB 1.697 39.718 38.000 0.036 0.000 1.311 188 I HN 1.200 nan 8.210 nan 0.000 0.426 189 A N 5.190 128.035 122.820 0.042 0.000 2.498 189 A HA 0.906 5.226 4.320 0.000 0.000 0.298 189 A C -1.425 176.184 177.584 0.042 0.000 1.075 189 A CA -0.434 51.629 52.037 0.043 0.000 0.714 189 A CB 2.093 21.110 19.000 0.028 0.000 1.299 189 A HN 0.620 nan 8.150 nan 0.000 0.407 190 Q N 0.330 120.160 119.800 0.051 0.000 2.468 190 Q HA 0.454 4.794 4.340 0.000 0.000 0.263 190 Q C -2.081 173.955 176.000 0.061 0.000 0.979 190 Q CA -0.400 55.431 55.803 0.048 0.000 0.932 190 Q CB 1.843 30.611 28.738 0.049 0.000 1.462 190 Q HN 0.803 nan 8.270 nan 0.000 0.403 191 V N 3.782 123.722 119.914 0.042 0.000 2.470 191 V HA 0.483 4.603 4.120 0.000 0.000 0.276 191 V C -0.489 175.648 176.094 0.071 0.000 1.040 191 V CA -0.027 62.301 62.300 0.048 0.000 1.008 191 V CB 0.949 32.783 31.823 0.019 0.000 0.990 191 V HN 0.591 nan 8.190 nan 0.000 0.477 192 V N 4.344 124.338 119.914 0.133 0.000 2.569 192 V HA 0.320 4.440 4.120 0.000 0.000 0.301 192 V C -0.289 175.901 176.094 0.160 0.000 1.044 192 V CA -0.793 61.578 62.300 0.118 0.000 0.874 192 V CB 2.004 33.892 31.823 0.109 0.000 1.002 192 V HN 0.792 nan 8.190 nan 0.000 0.424 193 D N 4.401 124.848 120.400 0.079 0.000 2.470 193 D HA 0.247 4.887 4.640 0.000 0.000 0.226 193 D C 1.206 177.525 176.300 0.031 0.000 1.196 193 D CA 0.045 54.083 54.000 0.064 0.000 0.979 193 D CB 0.839 41.640 40.800 0.001 0.000 1.059 193 D HN 0.489 nan 8.370 nan 0.000 0.515 194 L N 2.660 123.925 121.223 0.070 0.000 2.012 194 L HA -0.192 4.148 4.340 0.000 0.000 0.210 194 L C 2.435 179.291 176.870 -0.022 0.000 1.073 194 L CA 1.093 55.938 54.840 0.009 0.000 0.748 194 L CB -0.327 41.716 42.059 -0.027 0.000 0.891 194 L HN 0.335 nan 8.230 nan 0.000 0.431 195 K N 0.257 120.575 120.400 -0.137 0.000 2.209 195 K HA -0.162 4.158 4.320 0.000 0.000 0.204 195 K C 1.874 178.162 176.600 -0.520 0.000 1.048 195 K CA 1.245 57.168 56.287 -0.607 0.000 0.940 195 K CB 0.042 32.152 32.500 -0.650 0.000 0.729 195 K HN 0.317 nan 8.250 nan 0.000 0.451 196 A N 0.143 122.820 122.820 -0.239 0.000 2.147 196 A HA 0.055 4.375 4.320 0.000 0.000 0.211 196 A C 1.450 178.997 177.584 -0.062 0.000 1.160 196 A CA 0.431 52.373 52.037 -0.159 0.000 0.781 196 A CB 0.192 19.125 19.000 -0.111 0.000 0.842 196 A HN 0.077 nan 8.150 nan 0.000 0.475 197 K N -0.972 119.416 120.400 -0.020 0.000 2.370 197 K HA 0.422 4.742 4.320 0.000 0.000 0.194 197 K C -0.068 176.618 176.600 0.143 0.000 1.070 197 K CA 0.302 56.613 56.287 0.041 0.000 0.998 197 K CB 0.368 32.871 32.500 0.004 0.000 0.911 197 K HN 0.388 nan 8.250 nan 0.000 0.533 198 L N 2.241 123.550 121.223 0.144 0.000 2.333 198 L HA 0.411 4.751 4.340 0.000 0.000 0.263 198 L C -2.408 174.694 176.870 0.386 0.000 1.014 198 L CA -2.223 52.723 54.840 0.176 0.000 0.820 198 L CB 2.569 44.662 42.059 0.058 0.000 1.352 198 L HN -0.140 nan 8.230 nan 0.000 0.421 199 P HA 0.126 nan 4.420 nan 0.000 0.276 199 P C -0.027 177.304 177.300 0.052 0.000 1.261 199 P CA -0.317 62.965 63.100 0.303 0.000 0.800 199 P CB 0.951 32.714 31.700 0.105 0.000 1.066 200 E N 0.101 119.960 120.200 -0.569 0.000 2.086 200 E HA -0.188 4.162 4.350 0.000 0.000 0.200 200 E C 0.427 176.718 176.600 -0.514 0.000 1.012 200 E CA 1.458 57.139 56.400 -1.197 0.000 0.812 200 E CB -0.018 29.054 29.700 -1.046 0.000 0.743 200 E HN 0.390 nan 8.360 nan 0.000 0.453 201 R N 0.326 120.655 120.500 -0.284 0.000 2.445 201 R HA 0.338 4.678 4.340 0.000 0.000 0.308 201 R C -0.390 175.834 176.300 -0.126 0.000 0.961 201 R CA -0.439 55.568 56.100 -0.156 0.000 0.862 201 R CB 2.019 32.244 30.300 -0.125 0.000 1.144 201 R HN -0.047 nan 8.270 nan 0.000 0.447 202 V N -1.253 118.592 119.914 -0.116 0.000 3.156 202 V HA 0.649 4.769 4.120 0.000 0.000 0.311 202 V C -0.869 175.107 176.094 -0.197 0.000 1.208 202 V CA -1.136 61.044 62.300 -0.200 0.000 1.063 202 V CB 2.429 34.060 31.823 -0.321 0.000 1.098 202 V HN 0.604 nan 8.190 nan 0.000 0.452 203 K N 0.792 121.008 120.400 -0.306 0.000 2.397 203 K HA 0.649 4.969 4.320 0.000 0.000 0.253 203 K C -1.826 174.505 176.600 -0.448 0.000 0.932 203 K CA -0.308 55.839 56.287 -0.233 0.000 0.795 203 K CB 2.152 34.531 32.500 -0.202 0.000 1.159 203 K HN 0.589 nan 8.250 nan 0.000 0.424 204 F N 0.402 120.203 119.950 -0.249 0.000 2.399 204 F HA 0.649 5.176 4.527 0.000 0.000 0.328 204 F C 1.125 176.685 175.800 -0.399 0.000 1.084 204 F CA 0.159 57.954 58.000 -0.343 0.000 1.053 204 F CB 1.906 40.865 39.000 -0.068 0.000 1.209 204 F HN 0.681 nan 8.300 nan 0.000 0.502 205 G N 0.502 108.907 108.800 -0.659 0.000 2.427 205 G HA2 0.540 4.500 3.960 0.000 0.000 0.306 205 G HA3 0.540 4.500 3.960 0.000 0.000 0.306 205 G C -2.221 172.078 174.900 -1.001 0.000 1.280 205 G CA -0.780 43.837 45.100 -0.806 0.000 0.837 205 G HN 0.293 nan 8.290 nan 0.000 0.482 206 F N -0.222 119.624 119.950 -0.174 0.000 2.599 206 F HA 0.861 5.388 4.527 0.000 0.000 0.311 206 F C 0.398 176.265 175.800 0.111 0.000 1.076 206 F CA -0.716 57.266 58.000 -0.029 0.000 0.937 206 F CB 2.639 41.475 39.000 -0.272 0.000 1.282 206 F HN 0.612 nan 8.300 nan 0.000 0.460 207 S N 0.883 116.698 115.700 0.191 0.000 2.556 207 S HA 0.944 5.414 4.470 0.000 0.000 0.271 207 S C -1.611 172.885 174.600 -0.173 0.000 1.135 207 S CA -0.203 57.959 58.200 -0.064 0.000 0.858 207 S CB 1.623 64.613 63.200 -0.350 0.000 1.114 207 S HN 1.225 nan 8.310 nan 0.000 0.468 208 A N 1.662 124.326 122.820 -0.260 0.000 2.606 208 A HA 0.950 5.270 4.320 0.000 0.000 0.293 208 A C -0.685 176.666 177.584 -0.387 0.000 1.082 208 A CA -0.252 51.516 52.037 -0.449 0.000 0.685 208 A CB 1.380 19.940 19.000 -0.734 0.000 1.284 208 A HN 1.888 nan 8.150 nan 0.000 0.408 209 S N -0.760 114.698 115.700 -0.402 0.000 2.588 209 S HA 0.921 5.391 4.470 0.000 0.000 0.269 209 S C -0.192 174.349 174.600 -0.099 0.000 1.157 209 S CA -0.140 57.934 58.200 -0.209 0.000 0.824 209 S CB 1.182 64.283 63.200 -0.164 0.000 1.126 209 S HN 2.312 nan 8.310 nan 0.000 0.464 210 G N 0.065 108.830 108.800 -0.058 0.000 2.921 210 G HA2 0.823 4.783 3.960 0.000 0.000 0.291 210 G HA3 0.823 4.783 3.960 0.000 0.000 0.291 210 G C -0.571 174.295 174.900 -0.058 0.000 1.370 210 G CA -0.183 44.900 45.100 -0.029 0.000 0.847 210 G HN 1.631 nan 8.290 nan 0.000 0.532 211 S N -1.645 114.013 115.700 -0.069 0.000 3.132 211 S HA 0.477 4.947 4.470 0.000 0.000 0.322 211 S C 1.338 175.905 174.600 -0.055 0.000 1.124 211 S CA -0.071 58.091 58.200 -0.063 0.000 0.906 211 S CB 0.691 63.845 63.200 -0.076 0.000 1.349 211 S HN 0.835 nan 8.310 nan 0.000 0.686 212 L N 0.490 121.697 121.223 -0.027 0.000 1.994 212 L HA 0.170 4.510 4.340 0.000 0.000 0.208 212 L C 2.023 178.937 176.870 0.072 0.000 1.071 212 L CA 2.253 57.099 54.840 0.010 0.000 0.745 212 L CB -1.016 41.055 42.059 0.019 0.000 0.892 212 L HN 0.910 nan 8.230 nan 0.000 0.431 213 G N -1.546 107.300 108.800 0.078 0.000 2.762 213 G HA2 0.112 4.072 3.960 0.000 0.000 0.209 213 G HA3 0.112 4.072 3.960 0.000 0.000 0.209 213 G C 0.708 175.716 174.900 0.181 0.000 1.134 213 G CA 0.389 45.603 45.100 0.190 0.000 0.781 213 G HN 0.484 nan 8.290 nan 0.000 0.528 214 G N 0.604 109.414 108.800 0.017 0.000 2.356 214 G HA2 0.594 4.554 3.960 0.000 0.000 0.300 214 G HA3 0.594 4.554 3.960 0.000 0.000 0.300 214 G C -0.367 174.518 174.900 -0.025 0.000 1.107 214 G CA -0.507 44.581 45.100 -0.020 0.000 0.960 214 G HN 0.299 nan 8.290 nan 0.000 0.418 215 R N 1.349 121.852 120.500 0.006 0.000 2.710 215 R HA 0.638 4.978 4.340 0.000 0.000 0.270 215 R C -0.862 175.429 176.300 -0.015 0.000 1.021 215 R CA -0.930 55.135 56.100 -0.058 0.000 0.889 215 R CB 2.309 32.426 30.300 -0.305 0.000 1.243 215 R HN 0.779 nan 8.270 nan 0.000 0.464 216 Q N 0.581 120.343 119.800 -0.063 0.000 2.900 216 Q HA 0.327 4.667 4.340 0.000 0.000 0.297 216 Q C -1.466 174.386 176.000 -0.248 0.000 0.889 216 Q CA -0.918 54.802 55.803 -0.139 0.000 0.777 216 Q CB 0.860 29.490 28.738 -0.180 0.000 1.518 216 Q HN 0.489 nan 8.270 nan 0.000 0.430 217 I N 1.886 122.332 120.570 -0.207 0.000 2.416 217 I HA 0.242 4.412 4.170 0.000 0.000 0.288 217 I C -0.744 175.219 176.117 -0.257 0.000 1.051 217 I CA -0.313 60.898 61.300 -0.148 0.000 1.375 217 I CB 0.367 38.336 38.000 -0.052 0.000 1.407 217 I HN 0.504 nan 8.210 nan 0.000 0.516 218 H N 6.641 125.715 119.070 0.006 0.000 2.638 218 H HA 0.577 5.133 4.556 0.000 0.000 0.317 218 H C -0.888 174.431 175.328 -0.014 0.000 1.006 218 H CA -0.437 55.608 56.048 -0.004 0.000 1.222 218 H CB 1.052 30.789 29.762 -0.042 0.000 1.419 218 H HN 0.377 nan 8.280 nan 0.000 0.489 219 L N 3.896 125.187 121.223 0.114 0.000 2.365 219 L HA 0.467 4.808 4.340 0.000 0.000 0.273 219 L C -0.675 176.220 176.870 0.042 0.000 1.000 219 L CA -0.949 53.931 54.840 0.067 0.000 0.819 219 L CB 1.953 44.060 42.059 0.080 0.000 1.284 219 L HN 0.511 nan 8.230 nan 0.000 0.418 220 I N 2.692 123.226 120.570 -0.060 0.000 2.355 220 I HA 0.339 4.509 4.170 0.000 0.000 0.288 220 I C 0.787 176.964 176.117 0.100 0.000 0.999 220 I CA -0.121 61.086 61.300 -0.155 0.000 1.163 220 I CB 1.541 39.213 38.000 -0.548 0.000 1.316 220 I HN 0.715 nan 8.210 nan 0.000 0.454 221 R N 3.052 123.677 120.500 0.208 0.000 2.105 221 R HA 0.125 4.465 4.340 0.000 0.000 0.214 221 R C 0.461 177.023 176.300 0.436 0.000 1.091 221 R CA 0.544 56.819 56.100 0.292 0.000 1.007 221 R CB 0.301 30.703 30.300 0.169 0.000 0.912 221 R HN 0.780 nan 8.270 nan 0.000 0.450 222 S N -1.739 114.235 115.700 0.456 0.000 2.688 222 S HA 0.547 5.017 4.470 0.000 0.000 0.275 222 S C -2.064 172.986 174.600 0.751 0.000 1.175 222 S CA -0.932 57.556 58.200 0.480 0.000 0.818 222 S CB 2.176 65.535 63.200 0.265 0.000 1.157 222 S HN 0.296 nan 8.310 nan 0.000 0.482 223 W N 1.614 123.211 121.300 0.494 0.000 4.316 223 W HA 0.524 5.184 4.660 0.000 0.000 0.283 223 W C -1.529 175.257 176.519 0.446 0.000 1.252 223 W CA -0.258 57.439 57.345 0.588 0.000 1.358 223 W CB 0.671 30.645 29.460 0.857 0.000 1.144 223 W HN 1.189 nan 8.180 nan 0.000 0.466 224 S N 4.533 120.409 115.700 0.293 0.000 2.578 224 S HA 0.914 5.384 4.470 0.000 0.000 0.301 224 S C -1.340 173.071 174.600 -0.316 0.000 1.091 224 S CA -0.548 57.563 58.200 -0.148 0.000 1.032 224 S CB 2.757 65.915 63.200 -0.070 0.000 1.064 224 S HN 0.807 nan 8.310 nan 0.000 0.508 225 F N 0.307 119.670 119.950 -0.978 0.000 2.641 225 F HA 0.657 5.184 4.527 0.000 0.000 0.308 225 F C -1.480 173.839 175.800 -0.801 0.000 1.105 225 F CA -0.104 57.324 58.000 -0.954 0.000 0.964 225 F CB 1.916 39.993 39.000 -1.538 0.000 1.294 225 F HN 0.751 nan 8.300 nan 0.000 0.442 226 T N 3.224 117.214 114.554 -0.941 0.000 3.172 226 T HA 0.572 4.922 4.350 0.000 0.000 0.320 226 T C -1.451 172.863 174.700 -0.643 0.000 1.085 226 T CA -0.787 60.988 62.100 -0.541 0.000 1.052 226 T CB 1.409 70.094 68.868 -0.304 0.000 1.107 226 T HN 0.732 nan 8.240 nan 0.000 0.458 227 S N 1.739 117.278 115.700 -0.269 0.000 2.536 227 S HA 0.866 5.336 4.470 0.000 0.000 0.287 227 S C -0.803 173.828 174.600 0.052 0.000 1.101 227 S CA -0.757 57.406 58.200 -0.062 0.000 0.950 227 S CB 2.035 65.329 63.200 0.158 0.000 1.056 227 S HN 0.509 nan 8.310 nan 0.000 0.481 228 T N 3.007 117.606 114.554 0.076 0.000 2.881 228 T HA 0.580 4.930 4.350 0.000 0.000 0.290 228 T C -1.423 173.339 174.700 0.104 0.000 1.000 228 T CA -0.476 61.667 62.100 0.071 0.000 0.978 228 T CB 1.252 70.139 68.868 0.031 0.000 0.997 228 T HN 0.683 nan 8.240 nan 0.000 0.443 229 L N 4.323 125.608 121.223 0.102 0.000 2.333 229 L HA 0.637 4.977 4.340 0.000 0.000 0.280 229 L C -0.803 176.116 176.870 0.082 0.000 1.004 229 L CA -0.707 54.201 54.840 0.113 0.000 0.820 229 L CB 0.901 43.036 42.059 0.128 0.000 1.247 229 L HN 0.665 nan 8.230 nan 0.000 0.416 230 I N 4.549 125.166 120.570 0.078 0.000 2.436 230 I HA 0.118 4.288 4.170 0.000 0.000 0.289 230 I C 0.613 176.766 176.117 0.061 0.000 1.083 230 I CA 0.147 61.482 61.300 0.059 0.000 1.372 230 I CB 0.911 38.941 38.000 0.050 0.000 1.408 230 I HN 0.782 nan 8.210 nan 0.000 0.516 231 T N 0.264 114.847 114.554 0.049 0.000 3.258 231 T HA 0.170 4.520 4.350 0.000 0.000 0.263 231 T C 0.190 174.912 174.700 0.037 0.000 0.983 231 T CA -0.497 61.630 62.100 0.046 0.000 0.907 231 T CB 0.057 68.949 68.868 0.040 0.000 1.096 231 T HN 0.593 nan 8.240 nan 0.000 0.556 232 T N 0.000 114.576 114.554 0.036 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.117 62.100 0.029 0.000 1.349 232 T CB 0.000 68.882 68.868 0.023 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658