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 1cq9_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 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 E N 1.108 121.333 120.200 0.042 0.000 2.089 2 E HA 0.514 4.860 4.350 -0.007 0.000 0.284 2 E C -0.817 175.812 176.600 0.049 0.000 1.023 2 E CA 0.023 56.450 56.400 0.045 0.000 0.819 2 E CB 0.813 30.546 29.700 0.054 0.000 1.076 2 E HN 0.550 nan 8.360 nan 0.000 0.396 3 T N 2.748 117.325 114.554 0.038 0.000 2.829 3 T HA 0.390 4.736 4.350 -0.007 0.000 0.280 3 T C -0.760 173.967 174.700 0.045 0.000 0.999 3 T CA -0.515 61.603 62.100 0.030 0.000 0.983 3 T CB 1.542 70.411 68.868 0.002 0.000 0.968 3 T HN 0.145 nan 8.240 nan 0.000 0.446 4 V N 3.286 123.238 119.914 0.062 0.000 2.444 4 V HA 0.794 4.909 4.120 -0.007 0.000 0.294 4 V C -0.334 175.803 176.094 0.070 0.000 1.022 4 V CA -0.607 61.759 62.300 0.111 0.000 0.850 4 V CB 1.629 33.572 31.823 0.200 0.000 0.992 4 V HN 1.000 nan 8.190 nan 0.000 0.426 5 S N 5.883 121.601 115.700 0.030 0.000 2.536 5 S HA 0.913 5.378 4.470 -0.007 0.000 0.271 5 S C -1.150 173.400 174.600 -0.083 0.000 1.134 5 S CA -0.596 57.540 58.200 -0.108 0.000 0.897 5 S CB 1.907 65.025 63.200 -0.136 0.000 1.094 5 S HN 0.937 nan 8.310 nan 0.000 0.473 6 F N 0.477 120.238 119.950 -0.315 0.000 2.685 6 F HA 0.885 5.407 4.527 -0.007 0.000 0.315 6 F C -1.041 174.448 175.800 -0.519 0.000 1.126 6 F CA -0.939 56.756 58.000 -0.508 0.000 0.950 6 F CB 1.308 39.824 39.000 -0.806 0.000 1.360 6 F HN 0.700 nan 8.300 nan 0.000 0.469 7 N N 0.520 119.018 118.700 -0.336 0.000 2.578 7 N HA 0.452 5.187 4.740 -0.007 0.000 0.282 7 N C -2.406 172.926 175.510 -0.296 0.000 1.119 7 N CA -0.479 52.433 53.050 -0.230 0.000 0.948 7 N CB 1.214 39.617 38.487 -0.140 0.000 1.546 7 N HN 0.658 nan 8.380 nan 0.000 0.525 8 F N 2.043 122.021 119.950 0.047 0.000 2.482 8 F HA 0.480 5.001 4.527 -0.010 0.000 0.331 8 F C 1.342 177.037 175.800 -0.174 0.000 1.115 8 F CA -0.834 57.071 58.000 -0.159 0.000 0.955 8 F CB 1.835 40.584 39.000 -0.419 0.000 1.136 8 F HN 0.436 nan 8.300 nan 0.000 0.452 9 N N 0.779 119.478 118.700 -0.003 0.000 2.322 9 N HA 0.038 4.774 4.740 -0.007 0.000 0.181 9 N C -0.435 175.050 175.510 -0.041 0.000 1.088 9 N CA 0.356 53.409 53.050 0.005 0.000 0.885 9 N CB 0.759 39.259 38.487 0.021 0.000 1.013 9 N HN 0.598 nan 8.380 nan 0.000 0.472 10 S N -0.611 114.980 115.700 -0.182 0.000 2.580 10 S HA 0.526 4.992 4.470 -0.007 0.000 0.281 10 S C -1.411 173.002 174.600 -0.313 0.000 1.129 10 S CA -0.899 57.215 58.200 -0.145 0.000 0.862 10 S CB 0.322 63.541 63.200 0.032 0.000 1.090 10 S HN -0.058 nan 8.310 nan 0.000 0.451 11 F N 1.766 121.773 119.950 0.096 0.000 2.483 11 F HA 0.855 5.376 4.527 -0.010 0.000 0.329 11 F C 0.937 176.788 175.800 0.086 0.000 1.064 11 F CA -0.361 57.671 58.000 0.053 0.000 0.986 11 F CB 2.102 41.111 39.000 0.014 0.000 1.218 11 F HN 0.896 nan 8.300 nan 0.000 0.484 12 S N -0.957 114.912 115.700 0.282 0.000 2.569 12 S HA 0.393 4.858 4.470 -0.007 0.000 0.280 12 S C 0.080 174.777 174.600 0.162 0.000 1.111 12 S CA -0.892 57.410 58.200 0.169 0.000 0.887 12 S CB 1.843 65.108 63.200 0.108 0.000 1.095 12 S HN 0.684 nan 8.310 nan 0.000 0.476 13 E N 1.756 121.936 120.200 -0.032 0.000 2.106 13 E HA -0.025 4.321 4.350 -0.007 0.000 0.192 13 E C 1.306 177.882 176.600 -0.041 0.000 0.984 13 E CA 1.018 57.268 56.400 -0.250 0.000 0.806 13 E CB -0.414 29.119 29.700 -0.279 0.000 0.750 13 E HN 0.844 nan 8.360 nan 0.000 0.458 14 G N 1.711 110.522 108.800 0.019 0.000 3.530 14 G HA2 -0.024 3.932 3.960 -0.007 0.000 0.269 14 G HA3 -0.024 3.932 3.960 -0.007 0.000 0.269 14 G C -0.300 174.655 174.900 0.093 0.000 1.314 14 G CA -0.379 44.748 45.100 0.045 0.000 1.441 14 G HN 0.061 nan 8.290 nan 0.000 0.595 15 N N 0.566 119.367 118.700 0.168 0.000 2.476 15 N HA 0.291 5.027 4.740 -0.007 0.000 0.257 15 N C -1.689 173.894 175.510 0.123 0.000 0.970 15 N CA -1.830 51.311 53.050 0.152 0.000 0.938 15 N CB 2.454 41.051 38.487 0.182 0.000 1.144 15 N HN -0.082 nan 8.380 nan 0.000 0.500 16 P HA 0.051 nan 4.420 nan 0.000 0.245 16 P C 0.384 177.631 177.300 -0.088 0.000 1.212 16 P CA 0.310 63.407 63.100 -0.005 0.000 0.774 16 P CB 0.340 32.035 31.700 -0.009 0.000 0.999 17 A N -0.390 122.379 122.820 -0.085 0.000 2.238 17 A HA 0.248 4.564 4.320 -0.007 0.000 0.210 17 A C 1.006 178.395 177.584 -0.326 0.000 1.179 17 A CA 0.289 52.198 52.037 -0.214 0.000 0.827 17 A CB -0.324 18.663 19.000 -0.021 0.000 0.856 17 A HN 0.183 nan 8.150 nan 0.000 0.488 18 I N 0.252 120.677 120.570 -0.242 0.000 2.545 18 I HA 0.268 4.433 4.170 -0.007 0.000 0.292 18 I C -1.061 174.773 176.117 -0.471 0.000 1.040 18 I CA -0.743 60.323 61.300 -0.390 0.000 1.068 18 I CB 2.058 39.749 38.000 -0.516 0.000 1.251 18 I HN -0.014 nan 8.210 nan 0.000 0.424 19 N N 5.214 123.634 118.700 -0.468 0.000 2.425 19 N HA 0.423 5.159 4.740 -0.007 0.000 0.268 19 N C -1.364 173.882 175.510 -0.441 0.000 0.991 19 N CA -0.232 52.620 53.050 -0.330 0.000 0.931 19 N CB 1.214 39.586 38.487 -0.193 0.000 1.130 19 N HN 0.272 nan 8.380 nan 0.000 0.493 20 F N 1.413 121.333 119.950 -0.051 0.000 2.415 20 F HA 0.351 4.873 4.527 -0.008 0.000 0.348 20 F C 0.731 176.506 175.800 -0.042 0.000 1.119 20 F CA -0.646 57.324 58.000 -0.050 0.000 1.069 20 F CB 1.261 40.230 39.000 -0.051 0.000 1.124 20 F HN 0.089 nan 8.300 nan 0.000 0.472 21 Q N 2.167 122.029 119.800 0.103 0.000 2.356 21 Q HA 0.653 4.989 4.340 -0.007 0.000 0.270 21 Q C 0.296 176.318 176.000 0.037 0.000 1.058 21 Q CA -0.781 55.052 55.803 0.050 0.000 0.802 21 Q CB 2.583 31.331 28.738 0.016 0.000 1.303 21 Q HN 0.935 nan 8.270 nan 0.000 0.444 22 G N 2.323 111.134 108.800 0.017 0.000 2.553 22 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.242 22 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.242 22 G C -0.163 174.735 174.900 -0.003 0.000 1.277 22 G CA -0.050 45.048 45.100 -0.003 0.000 0.910 22 G HN 0.723 nan 8.290 nan 0.000 0.576 23 D N 0.520 120.909 120.400 -0.018 0.000 2.378 23 D HA 0.131 4.767 4.640 -0.007 0.000 0.227 23 D C 1.621 177.911 176.300 -0.017 0.000 1.012 23 D CA 0.834 54.820 54.000 -0.023 0.000 0.905 23 D CB -0.301 40.478 40.800 -0.034 0.000 0.895 23 D HN 0.529 nan 8.370 nan 0.000 0.532 24 V N 0.673 120.592 119.914 0.008 0.000 2.814 24 V HA 0.081 4.197 4.120 -0.007 0.000 0.307 24 V C 0.903 176.982 176.094 -0.025 0.000 1.089 24 V CA 0.397 62.714 62.300 0.029 0.000 1.212 24 V CB 0.749 32.660 31.823 0.147 0.000 0.912 24 V HN 0.127 nan 8.190 nan 0.000 0.497 25 T N 3.177 117.707 114.554 -0.039 0.000 2.868 25 T HA 0.611 4.956 4.350 -0.007 0.000 0.306 25 T C -1.297 173.357 174.700 -0.076 0.000 1.224 25 T CA -0.513 61.529 62.100 -0.096 0.000 1.012 25 T CB 1.859 70.687 68.868 -0.066 0.000 1.221 25 T HN 0.432 nan 8.240 nan 0.000 0.499 26 V N 4.901 124.751 119.914 -0.106 0.000 2.384 26 V HA 0.494 4.609 4.120 -0.007 0.000 0.287 26 V C 0.332 176.418 176.094 -0.013 0.000 1.020 26 V CA -0.824 61.456 62.300 -0.034 0.000 0.850 26 V CB 1.151 32.948 31.823 -0.042 0.000 0.987 26 V HN 0.806 nan 8.190 nan 0.000 0.436 27 L N 3.152 124.387 121.223 0.021 0.000 2.475 27 L HA 0.284 4.620 4.340 -0.007 0.000 0.253 27 L C 1.772 178.659 176.870 0.030 0.000 1.198 27 L CA -0.188 54.664 54.840 0.021 0.000 0.814 27 L CB 0.850 42.927 42.059 0.031 0.000 1.134 27 L HN 0.804 nan 8.230 nan 0.000 0.478 28 S N -0.996 114.717 115.700 0.023 0.000 2.507 28 S HA -0.142 4.324 4.470 -0.007 0.000 0.235 28 S C 1.016 175.638 174.600 0.036 0.000 0.988 28 S CA 0.979 59.193 58.200 0.025 0.000 0.944 28 S CB -0.873 62.337 63.200 0.016 0.000 0.762 28 S HN 0.861 nan 8.310 nan 0.000 0.526 29 N N 0.126 118.853 118.700 0.046 0.000 2.280 29 N HA 0.351 5.087 4.740 -0.007 0.000 0.192 29 N C 1.155 176.711 175.510 0.075 0.000 1.109 29 N CA 0.213 53.295 53.050 0.053 0.000 0.855 29 N CB 0.177 38.694 38.487 0.050 0.000 0.974 29 N HN 0.439 nan 8.380 nan 0.000 0.482 30 G N 0.322 109.177 108.800 0.091 0.000 2.175 30 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.244 30 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.244 30 G C -0.530 174.506 174.900 0.227 0.000 0.982 30 G CA -0.252 44.931 45.100 0.138 0.000 0.641 30 G HN 0.519 nan 8.290 nan 0.000 0.527 31 N N -0.308 118.498 118.700 0.176 0.000 2.483 31 N HA 0.587 5.323 4.740 -0.007 0.000 0.269 31 N C -0.200 175.385 175.510 0.124 0.000 1.209 31 N CA -0.431 52.730 53.050 0.185 0.000 0.969 31 N CB 1.103 39.658 38.487 0.113 0.000 1.173 31 N HN 0.177 nan 8.380 nan 0.000 0.475 32 I N 1.318 121.906 120.570 0.030 0.000 2.321 32 I HA 0.081 4.247 4.170 -0.007 0.000 0.291 32 I C -0.024 176.065 176.117 -0.045 0.000 0.998 32 I CA -0.292 60.971 61.300 -0.063 0.000 1.227 32 I CB 1.318 39.145 38.000 -0.288 0.000 1.368 32 I HN 0.416 nan 8.210 nan 0.000 0.466 33 Q N 6.521 126.313 119.800 -0.013 0.000 2.368 33 Q HA 0.334 4.670 4.340 -0.007 0.000 0.256 33 Q C 0.191 176.187 176.000 -0.007 0.000 0.980 33 Q CA -0.485 55.319 55.803 0.002 0.000 0.887 33 Q CB 1.230 29.974 28.738 0.010 0.000 1.221 33 Q HN 0.760 nan 8.270 nan 0.000 0.458 34 L N 2.348 123.562 121.223 -0.015 0.000 2.201 34 L HA -0.003 4.333 4.340 -0.007 0.000 0.212 34 L C 0.928 177.775 176.870 -0.038 0.000 1.105 34 L CA 0.927 55.740 54.840 -0.045 0.000 0.775 34 L CB -0.338 41.655 42.059 -0.110 0.000 0.913 34 L HN 0.669 nan 8.230 nan 0.000 0.440 35 T N -4.276 110.281 114.554 0.005 0.000 2.901 35 T HA 0.285 4.631 4.350 -0.007 0.000 0.293 35 T C -0.469 174.230 174.700 -0.002 0.000 1.084 35 T CA -0.826 61.273 62.100 -0.002 0.000 1.008 35 T CB 2.251 71.136 68.868 0.027 0.000 1.170 35 T HN -0.115 nan 8.240 nan 0.000 0.509 36 N N 1.343 120.027 118.700 -0.027 0.000 2.426 36 N HA 0.166 4.902 4.740 -0.007 0.000 0.257 36 N C 0.487 175.956 175.510 -0.068 0.000 1.002 36 N CA -0.594 52.433 53.050 -0.040 0.000 0.942 36 N CB 1.036 39.497 38.487 -0.043 0.000 1.112 36 N HN 0.428 nan 8.380 nan 0.000 0.499 37 L N 3.433 124.612 121.223 -0.073 0.000 2.275 37 L HA -0.016 4.320 4.340 -0.007 0.000 0.215 37 L C 1.674 178.435 176.870 -0.183 0.000 1.119 37 L CA 1.007 55.766 54.840 -0.136 0.000 0.790 37 L CB -0.760 41.250 42.059 -0.081 0.000 0.919 37 L HN 0.586 nan 8.230 nan 0.000 0.443 38 N N -0.764 117.874 118.700 -0.103 0.000 2.409 38 N HA -0.007 4.729 4.740 -0.007 0.000 0.174 38 N C 0.628 176.091 175.510 -0.078 0.000 1.037 38 N CA 0.236 53.240 53.050 -0.076 0.000 0.898 38 N CB 0.500 38.968 38.487 -0.031 0.000 1.010 38 N HN 0.337 nan 8.380 nan 0.000 0.445 39 K N 0.818 121.170 120.400 -0.080 0.000 2.237 39 K HA 0.179 4.495 4.320 -0.007 0.000 0.270 39 K C 1.060 177.611 176.600 -0.082 0.000 1.015 39 K CA -0.313 55.936 56.287 -0.065 0.000 0.949 39 K CB 2.039 34.507 32.500 -0.053 0.000 0.976 39 K HN -0.265 nan 8.250 nan 0.000 0.472 40 V N 2.279 122.159 119.914 -0.056 0.000 2.255 40 V HA -0.200 3.915 4.120 -0.007 0.000 0.243 40 V C 0.654 176.715 176.094 -0.055 0.000 1.038 40 V CA 1.600 63.868 62.300 -0.053 0.000 1.008 40 V CB -0.298 31.509 31.823 -0.027 0.000 0.645 40 V HN 0.760 nan 8.190 nan 0.000 0.449 41 N N 0.130 118.803 118.700 -0.045 0.000 2.761 41 N HA 0.181 4.917 4.740 -0.007 0.000 0.317 41 N C -0.238 175.241 175.510 -0.052 0.000 1.546 41 N CA -0.158 52.865 53.050 -0.045 0.000 1.015 41 N CB 0.644 39.111 38.487 -0.033 0.000 1.343 41 N HN 0.193 nan 8.380 nan 0.000 0.504 42 S N 0.814 116.478 115.700 -0.060 0.000 2.558 42 S HA 0.091 4.556 4.470 -0.007 0.000 0.293 42 S C -0.101 174.457 174.600 -0.071 0.000 1.292 42 S CA 0.049 58.213 58.200 -0.061 0.000 1.063 42 S CB 0.298 63.460 63.200 -0.063 0.000 0.831 42 S HN 0.089 nan 8.310 nan 0.000 0.499 43 V N 3.796 123.667 119.914 -0.072 0.000 2.733 43 V HA 0.757 4.873 4.120 -0.007 0.000 0.306 43 V C 0.381 176.429 176.094 -0.077 0.000 1.084 43 V CA -0.371 61.874 62.300 -0.091 0.000 0.905 43 V CB 1.951 33.719 31.823 -0.091 0.000 1.010 43 V HN 1.014 nan 8.190 nan 0.000 0.424 44 G N 4.039 112.785 108.800 -0.090 0.000 2.682 44 G HA2 0.834 4.790 3.960 -0.007 0.000 0.300 44 G HA3 0.834 4.790 3.960 -0.007 0.000 0.300 44 G C -1.316 173.556 174.900 -0.047 0.000 1.391 44 G CA -0.790 44.278 45.100 -0.054 0.000 0.990 44 G HN 0.608 nan 8.290 nan 0.000 0.501 45 R N 0.005 120.503 120.500 -0.004 0.000 2.707 45 R HA 0.735 5.071 4.340 -0.007 0.000 0.272 45 R C -1.906 174.398 176.300 0.006 0.000 1.011 45 R CA -0.937 55.183 56.100 0.033 0.000 0.893 45 R CB 2.783 33.132 30.300 0.081 0.000 1.233 45 R HN 0.455 nan 8.270 nan 0.000 0.464 46 V N 3.631 123.527 119.914 -0.031 0.000 2.638 46 V HA 0.587 4.703 4.120 -0.007 0.000 0.306 46 V C -1.378 174.615 176.094 -0.169 0.000 1.052 46 V CA -0.659 61.541 62.300 -0.167 0.000 0.885 46 V CB 1.899 33.590 31.823 -0.219 0.000 0.999 46 V HN 0.557 nan 8.190 nan 0.000 0.424 47 L N 5.523 126.621 121.223 -0.208 0.000 2.370 47 L HA 0.524 4.860 4.340 -0.007 0.000 0.266 47 L C -1.184 175.657 176.870 -0.049 0.000 1.002 47 L CA -0.961 53.788 54.840 -0.150 0.000 0.818 47 L CB 2.198 44.145 42.059 -0.187 0.000 1.325 47 L HN 0.685 nan 8.230 nan 0.000 0.418 48 Y N 1.552 121.827 120.300 -0.043 0.000 2.496 48 Y HA 0.156 4.703 4.550 -0.006 0.000 0.334 48 Y C 1.083 176.883 175.900 -0.167 0.000 1.080 48 Y CA 0.116 58.123 58.100 -0.155 0.000 1.355 48 Y CB 1.462 39.751 38.460 -0.285 0.000 1.193 48 Y HN 0.739 nan 8.280 nan 0.000 0.523 49 A N 6.694 129.179 122.820 -0.557 0.000 1.903 49 A HA -0.225 4.091 4.320 -0.007 0.000 0.219 49 A C 1.412 178.783 177.584 -0.356 0.000 1.191 49 A CA 1.445 53.227 52.037 -0.426 0.000 0.638 49 A CB -0.555 18.202 19.000 -0.404 0.000 0.823 49 A HN 0.798 nan 8.150 nan 0.000 0.451 50 M N 1.053 120.336 119.600 -0.529 0.000 2.200 50 M HA 0.246 4.722 4.480 -0.007 0.000 0.355 50 M C -2.545 173.766 176.300 0.018 0.000 1.283 50 M CA -2.116 53.063 55.300 -0.202 0.000 1.124 50 M CB 0.926 33.437 32.600 -0.148 0.000 1.625 50 M HN 0.001 nan 8.290 nan 0.000 0.463 51 P HA 0.251 nan 4.420 nan 0.000 0.279 51 P C -1.267 176.077 177.300 0.074 0.000 1.239 51 P CA -0.440 62.669 63.100 0.015 0.000 0.789 51 P CB 0.866 32.542 31.700 -0.039 0.000 0.933 52 V N 3.876 123.858 119.914 0.114 0.000 2.483 52 V HA 0.380 4.496 4.120 -0.007 0.000 0.295 52 V C 0.778 176.929 176.094 0.095 0.000 1.035 52 V CA -0.752 61.653 62.300 0.175 0.000 0.896 52 V CB 1.496 33.538 31.823 0.365 0.000 0.986 52 V HN 0.469 nan 8.190 nan 0.000 0.447 53 R N 3.952 124.496 120.500 0.075 0.000 2.308 53 R HA 0.299 4.635 4.340 -0.007 0.000 0.325 53 R C 0.993 177.332 176.300 0.065 0.000 1.161 53 R CA -0.232 55.867 56.100 -0.001 0.000 1.022 53 R CB 0.216 30.511 30.300 -0.007 0.000 1.091 53 R HN 0.864 nan 8.270 nan 0.000 0.497 54 I N 2.201 122.809 120.570 0.062 0.000 3.059 54 I HA 0.209 4.375 4.170 -0.007 0.000 0.270 54 I C 0.205 176.515 176.117 0.321 0.000 1.238 54 I CA -0.122 61.308 61.300 0.218 0.000 1.478 54 I CB -0.093 38.071 38.000 0.273 0.000 1.097 54 I HN 0.372 nan 8.210 nan 0.000 0.455 55 W N -0.358 121.004 121.300 0.104 0.000 3.074 55 W HA 0.684 5.339 4.660 -0.008 0.000 0.332 55 W C -1.535 175.026 176.519 0.070 0.000 1.253 55 W CA -1.149 56.251 57.345 0.091 0.000 1.180 55 W CB 0.758 30.270 29.460 0.088 0.000 1.445 55 W HN -0.271 nan 8.180 nan 0.000 0.573 56 S N 0.400 116.423 115.700 0.538 0.000 2.537 56 S HA 0.372 4.838 4.470 -0.007 0.000 0.301 56 S C 0.911 175.830 174.600 0.532 0.000 1.092 56 S CA 0.148 58.553 58.200 0.341 0.000 1.048 56 S CB 1.814 65.139 63.200 0.209 0.000 1.053 56 S HN 0.492 nan 8.310 nan 0.000 0.501 57 S N 3.475 119.379 115.700 0.339 0.000 2.406 57 S HA 0.081 4.547 4.470 -0.007 0.000 0.224 57 S C 1.963 176.684 174.600 0.203 0.000 1.030 57 S CA 0.555 58.967 58.200 0.354 0.000 0.958 57 S CB -0.673 62.653 63.200 0.209 0.000 0.811 57 S HN 0.782 nan 8.310 nan 0.000 0.489 58 A N 2.106 125.011 122.820 0.143 0.000 1.898 58 A HA 0.144 4.460 4.320 -0.007 0.000 0.216 58 A C 1.631 179.268 177.584 0.089 0.000 1.181 58 A CA 1.522 53.617 52.037 0.096 0.000 0.620 58 A CB -1.099 17.946 19.000 0.074 0.000 0.819 58 A HN 0.728 nan 8.150 nan 0.000 0.442 59 T N -4.170 110.447 114.554 0.106 0.000 2.829 59 T HA 0.537 4.883 4.350 -0.007 0.000 0.280 59 T C 0.624 175.390 174.700 0.110 0.000 0.999 59 T CA 0.032 62.186 62.100 0.089 0.000 0.983 59 T CB 1.641 70.557 68.868 0.081 0.000 0.968 59 T HN 0.476 nan 8.240 nan 0.000 0.446 60 G N 2.195 111.034 108.800 0.066 0.000 3.262 60 G HA2 0.063 4.019 3.960 -0.007 0.000 0.222 60 G HA3 0.063 4.019 3.960 -0.007 0.000 0.222 60 G C 0.239 175.173 174.900 0.056 0.000 1.269 60 G CA -0.589 44.532 45.100 0.035 0.000 1.032 60 G HN 0.844 nan 8.290 nan 0.000 0.502 61 N N -0.270 118.501 118.700 0.117 0.000 2.497 61 N HA 0.312 5.048 4.740 -0.007 0.000 0.268 61 N C -0.369 175.267 175.510 0.211 0.000 1.171 61 N CA -0.360 52.772 53.050 0.135 0.000 0.948 61 N CB 1.557 40.120 38.487 0.127 0.000 1.069 61 N HN -0.088 nan 8.380 nan 0.000 0.460 62 V N 1.139 121.171 119.914 0.196 0.000 2.881 62 V HA 0.657 4.772 4.120 -0.007 0.000 0.316 62 V C 0.251 176.507 176.094 0.271 0.000 1.070 62 V CA -0.938 61.532 62.300 0.283 0.000 0.976 62 V CB 1.676 33.662 31.823 0.272 0.000 1.038 62 V HN 0.709 nan 8.190 nan 0.000 0.446 63 A N 1.711 124.728 122.820 0.329 0.000 2.279 63 A HA 0.768 5.084 4.320 -0.007 0.000 0.303 63 A C 0.122 177.920 177.584 0.357 0.000 1.108 63 A CA -0.297 51.919 52.037 0.299 0.000 0.830 63 A CB 0.810 19.992 19.000 0.303 0.000 1.106 63 A HN 0.734 nan 8.150 nan 0.000 0.493 64 S N -0.303 115.541 115.700 0.240 0.000 2.549 64 S HA 0.807 5.273 4.470 -0.007 0.000 0.297 64 S C -0.916 173.801 174.600 0.195 0.000 1.115 64 S CA -0.264 58.038 58.200 0.171 0.000 1.059 64 S CB 0.803 64.025 63.200 0.036 0.000 1.046 64 S HN 0.849 nan 8.310 nan 0.000 0.506 65 F N 0.942 120.933 119.950 0.069 0.000 2.631 65 F HA 0.848 5.370 4.527 -0.009 0.000 0.308 65 F C -1.756 173.960 175.800 -0.140 0.000 1.097 65 F CA -1.480 56.417 58.000 -0.172 0.000 0.952 65 F CB 0.898 39.708 39.000 -0.316 0.000 1.307 65 F HN 0.383 nan 8.300 nan 0.000 0.450 66 L N 2.247 123.479 121.223 0.015 0.000 2.409 66 L HA 0.839 5.175 4.340 -0.007 0.000 0.272 66 L C -0.995 175.855 176.870 -0.033 0.000 0.980 66 L CA 0.071 54.914 54.840 0.004 0.000 0.826 66 L CB 1.842 43.857 42.059 -0.073 0.000 1.268 66 L HN 1.069 nan 8.230 nan 0.000 0.407 67 T N 2.615 117.250 114.554 0.135 0.000 2.900 67 T HA 0.825 5.171 4.350 -0.007 0.000 0.303 67 T C -1.428 173.410 174.700 0.230 0.000 1.142 67 T CA 0.085 62.306 62.100 0.201 0.000 1.007 67 T CB 1.272 70.401 68.868 0.434 0.000 1.156 67 T HN 1.012 nan 8.240 nan 0.000 0.490 68 S N 3.262 119.150 115.700 0.313 0.000 2.540 68 S HA 0.888 5.353 4.470 -0.007 0.000 0.275 68 S C -1.254 173.623 174.600 0.462 0.000 1.123 68 S CA -0.800 57.523 58.200 0.205 0.000 0.907 68 S CB 1.148 64.387 63.200 0.066 0.000 1.081 68 S HN 0.956 nan 8.310 nan 0.000 0.476 69 F N -0.229 119.847 119.950 0.211 0.000 2.668 69 F HA 0.883 5.410 4.527 0.001 0.000 0.309 69 F C -0.722 175.136 175.800 0.097 0.000 1.117 69 F CA -0.798 57.343 58.000 0.234 0.000 0.951 69 F CB 1.195 40.341 39.000 0.243 0.000 1.323 69 F HN 0.720 nan 8.300 nan 0.000 0.451 70 S N 1.360 117.255 115.700 0.324 0.000 2.566 70 S HA 0.917 5.383 4.470 -0.007 0.000 0.298 70 S C -1.139 173.576 174.600 0.190 0.000 1.083 70 S CA -0.595 57.657 58.200 0.087 0.000 0.978 70 S CB 2.140 65.347 63.200 0.012 0.000 1.073 70 S HN 1.175 nan 8.310 nan 0.000 0.491 71 F N -1.136 118.838 119.950 0.040 0.000 2.726 71 F HA 0.892 5.426 4.527 0.013 0.000 0.324 71 F C -0.901 174.907 175.800 0.013 0.000 1.140 71 F CA -1.120 56.880 58.000 0.001 0.000 0.964 71 F CB 1.266 40.240 39.000 -0.044 0.000 1.399 71 F HN 0.777 nan 8.300 nan 0.000 0.491 72 E N 1.528 121.980 120.200 0.420 0.000 2.307 72 E HA 0.487 4.833 4.350 -0.007 0.000 0.280 72 E C -2.020 174.731 176.600 0.251 0.000 0.900 72 E CA -0.687 55.867 56.400 0.256 0.000 0.790 72 E CB 1.758 31.527 29.700 0.115 0.000 1.261 72 E HN 0.792 nan 8.360 nan 0.000 0.405 73 M N 3.464 123.201 119.600 0.228 0.000 2.456 73 M HA 0.495 4.970 4.480 -0.007 0.000 0.324 73 M C -0.699 175.622 176.300 0.035 0.000 1.124 73 M CA -0.757 54.600 55.300 0.095 0.000 0.959 73 M CB 2.250 34.917 32.600 0.113 0.000 1.692 73 M HN 0.340 nan 8.290 nan 0.000 0.444 74 K N 1.254 121.641 120.400 -0.023 0.000 2.523 74 K HA 0.322 4.638 4.320 -0.007 0.000 0.257 74 K C -1.725 174.858 176.600 -0.028 0.000 0.932 74 K CA -0.740 55.539 56.287 -0.013 0.000 0.812 74 K CB 1.910 34.410 32.500 0.001 0.000 1.326 74 K HN 0.554 nan 8.250 nan 0.000 0.433 75 D N 3.346 123.741 120.400 -0.009 0.000 2.341 75 D HA 0.244 4.880 4.640 -0.007 0.000 0.245 75 D C 0.173 176.487 176.300 0.023 0.000 1.106 75 D CA 0.045 54.048 54.000 0.005 0.000 0.905 75 D CB 0.764 41.572 40.800 0.014 0.000 1.202 75 D HN 0.495 nan 8.370 nan 0.000 0.426 76 I N -2.664 117.939 120.570 0.056 0.000 2.530 76 I HA 0.420 4.586 4.170 -0.007 0.000 0.297 76 I C 0.080 176.263 176.117 0.109 0.000 1.011 76 I CA -1.160 60.195 61.300 0.091 0.000 1.107 76 I CB 1.885 39.961 38.000 0.126 0.000 1.285 76 I HN -0.107 nan 8.210 nan 0.000 0.436 77 K N 3.653 124.093 120.400 0.066 0.000 2.448 77 K HA -0.001 4.315 4.320 -0.007 0.000 0.278 77 K C -0.306 176.240 176.600 -0.090 0.000 1.009 77 K CA 0.680 56.968 56.287 0.002 0.000 0.995 77 K CB 0.224 32.717 32.500 -0.012 0.000 0.917 77 K HN 0.894 nan 8.250 nan 0.000 0.481 78 D N 0.665 120.969 120.400 -0.161 0.000 3.028 78 D HA -0.220 4.416 4.640 -0.007 0.000 0.207 78 D C -1.101 174.878 176.300 -0.536 0.000 1.100 78 D CA 1.344 55.134 54.000 -0.349 0.000 0.995 78 D CB -1.437 39.085 40.800 -0.462 0.000 1.108 78 D HN 0.441 nan 8.370 nan 0.000 0.421 79 Y N -0.026 120.270 120.300 -0.007 0.000 2.492 79 Y HA 0.364 4.910 4.550 -0.008 0.000 0.346 79 Y C 0.353 176.248 175.900 -0.009 0.000 0.997 79 Y CA -1.313 56.780 58.100 -0.012 0.000 1.025 79 Y CB 1.346 39.797 38.460 -0.016 0.000 1.263 79 Y HN -0.367 nan 8.280 nan 0.000 0.454 80 D N 4.339 124.829 120.400 0.150 0.000 2.458 80 D HA 0.111 4.747 4.640 -0.007 0.000 0.243 80 D C -2.506 173.846 176.300 0.086 0.000 1.146 80 D CA -1.239 52.819 54.000 0.096 0.000 0.877 80 D CB 0.860 41.693 40.800 0.054 0.000 1.176 80 D HN 0.129 nan 8.370 nan 0.000 0.461 81 P HA 0.265 nan 4.420 nan 0.000 0.271 81 P C -1.194 176.159 177.300 0.087 0.000 1.380 81 P CA 0.113 63.245 63.100 0.053 0.000 0.992 81 P CB 0.631 32.360 31.700 0.048 0.000 1.230 82 A N 2.935 125.791 122.820 0.060 0.000 2.594 82 A HA 0.522 4.837 4.320 -0.007 0.000 0.291 82 A C -0.213 177.467 177.584 0.161 0.000 1.105 82 A CA -0.434 51.664 52.037 0.102 0.000 0.694 82 A CB 1.188 20.157 19.000 -0.052 0.000 1.291 82 A HN 0.256 nan 8.150 nan 0.000 0.410 83 D N -0.569 119.981 120.400 0.249 0.000 2.441 83 D HA 0.448 5.084 4.640 -0.007 0.000 0.210 83 D C 0.635 177.073 176.300 0.230 0.000 1.102 83 D CA 1.501 55.622 54.000 0.202 0.000 0.840 83 D CB 0.940 41.810 40.800 0.117 0.000 0.990 83 D HN 1.294 nan 8.370 nan 0.000 0.505 84 G N -0.025 108.981 108.800 0.343 0.000 2.354 84 G HA2 0.005 3.961 3.960 -0.007 0.000 0.582 84 G HA3 0.005 3.961 3.960 -0.007 0.000 0.582 84 G C -1.369 173.582 174.900 0.084 0.000 1.316 84 G CA -1.001 44.254 45.100 0.257 0.000 0.995 84 G HN 0.040 nan 8.290 nan 0.000 0.573 85 I N 0.148 120.768 120.570 0.085 0.000 2.693 85 I HA 0.761 4.927 4.170 -0.007 0.000 0.303 85 I C -0.150 176.055 176.117 0.145 0.000 1.025 85 I CA -1.068 60.232 61.300 -0.000 0.000 1.086 85 I CB 2.188 40.084 38.000 -0.174 0.000 1.268 85 I HN 0.641 nan 8.210 nan 0.000 0.440 86 I N 4.480 125.134 120.570 0.141 0.000 2.534 86 I HA 0.355 4.520 4.170 -0.007 0.000 0.288 86 I C -1.578 174.735 176.117 0.327 0.000 1.077 86 I CA -0.615 60.794 61.300 0.182 0.000 1.051 86 I CB 1.921 39.908 38.000 -0.021 0.000 1.234 86 I HN 0.434 nan 8.210 nan 0.000 0.425 87 F N 9.784 129.850 119.950 0.193 0.000 2.411 87 F HA 0.625 5.151 4.527 -0.001 0.000 0.350 87 F C -1.157 174.709 175.800 0.111 0.000 1.114 87 F CA -0.801 57.171 58.000 -0.047 0.000 1.135 87 F CB 0.686 39.703 39.000 0.028 0.000 1.120 87 F HN 0.309 nan 8.300 nan 0.000 0.495 88 F N 5.376 124.880 119.950 -0.745 0.000 2.629 88 F HA 0.823 5.346 4.527 -0.008 0.000 0.316 88 F C -1.855 173.510 175.800 -0.724 0.000 1.081 88 F CA -1.528 56.124 58.000 -0.580 0.000 0.954 88 F CB 1.353 40.146 39.000 -0.344 0.000 1.337 88 F HN 0.223 nan 8.300 nan 0.000 0.474 89 I N 2.264 122.605 120.570 -0.382 0.000 2.466 89 I HA 0.822 4.988 4.170 -0.007 0.000 0.289 89 I C -0.489 175.476 176.117 -0.254 0.000 1.026 89 I CA -0.883 60.024 61.300 -0.656 0.000 1.078 89 I CB 1.603 39.210 38.000 -0.654 0.000 1.249 89 I HN 1.017 nan 8.210 nan 0.000 0.429 90 A N 6.542 129.172 122.820 -0.317 0.000 2.602 90 A HA 0.850 5.166 4.320 -0.007 0.000 0.290 90 A C -2.962 174.475 177.584 -0.245 0.000 1.114 90 A CA -1.654 50.284 52.037 -0.165 0.000 0.683 90 A CB 1.389 20.461 19.000 0.120 0.000 1.281 90 A HN 0.392 nan 8.150 nan 0.000 0.416 91 P HA -0.022 nan 4.420 nan 0.000 0.267 91 P C 0.551 177.767 177.300 -0.140 0.000 1.195 91 P CA 0.679 63.659 63.100 -0.201 0.000 0.773 91 P CB 0.375 31.975 31.700 -0.168 0.000 0.837 92 E N 1.624 121.751 120.200 -0.121 0.000 2.338 92 E HA -0.215 4.131 4.350 -0.007 0.000 0.197 92 E C 0.458 177.011 176.600 -0.077 0.000 1.007 92 E CA 1.168 57.506 56.400 -0.104 0.000 0.849 92 E CB -0.523 29.121 29.700 -0.093 0.000 0.774 92 E HN 0.460 nan 8.360 nan 0.000 0.506 93 D N 0.736 121.100 120.400 -0.060 0.000 2.342 93 D HA -0.020 4.615 4.640 -0.007 0.000 0.221 93 D C 0.282 176.565 176.300 -0.029 0.000 1.101 93 D CA -0.175 53.801 54.000 -0.040 0.000 0.837 93 D CB -0.024 40.760 40.800 -0.027 0.000 0.938 93 D HN -0.073 nan 8.370 nan 0.000 0.508 94 T N 0.608 115.143 114.554 -0.031 0.000 2.946 94 T HA 0.071 4.417 4.350 -0.007 0.000 0.312 94 T C -0.372 174.327 174.700 -0.001 0.000 1.066 94 T CA 0.349 62.447 62.100 -0.003 0.000 1.138 94 T CB 0.320 69.211 68.868 0.039 0.000 1.014 94 T HN 0.100 nan 8.240 nan 0.000 0.544 95 Q N 2.814 122.612 119.800 -0.004 0.000 2.462 95 Q HA 0.396 4.732 4.340 -0.007 0.000 0.285 95 Q C -0.326 175.651 176.000 -0.038 0.000 1.035 95 Q CA -0.763 55.031 55.803 -0.015 0.000 0.799 95 Q CB 1.816 30.545 28.738 -0.016 0.000 1.452 95 Q HN 0.709 nan 8.270 nan 0.000 0.404 96 I N 2.994 123.536 120.570 -0.047 0.000 2.668 96 I HA 0.008 4.173 4.170 -0.007 0.000 0.285 96 I C -1.782 174.297 176.117 -0.064 0.000 1.168 96 I CA -1.130 60.124 61.300 -0.077 0.000 1.424 96 I CB -0.075 37.886 38.000 -0.064 0.000 1.377 96 I HN 0.180 nan 8.210 nan 0.000 0.560 97 P HA -0.040 nan 4.420 nan 0.000 0.264 97 P C -0.491 176.787 177.300 -0.037 0.000 1.179 97 P CA -0.097 62.972 63.100 -0.051 0.000 0.763 97 P CB 0.469 32.132 31.700 -0.061 0.000 0.806 98 A N 3.130 125.937 122.820 -0.023 0.000 2.492 98 A HA 0.442 4.758 4.320 -0.007 0.000 0.254 98 A C 1.368 178.943 177.584 -0.016 0.000 1.091 98 A CA 0.425 52.451 52.037 -0.017 0.000 0.768 98 A CB -1.116 17.878 19.000 -0.010 0.000 1.028 98 A HN 0.908 nan 8.150 nan 0.000 0.498 99 G N 2.070 110.860 108.800 -0.016 0.000 2.295 99 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.287 99 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.287 99 G C 0.453 175.344 174.900 -0.015 0.000 1.055 99 G CA 0.626 45.718 45.100 -0.013 0.000 0.922 99 G HN 1.776 nan 8.290 nan 0.000 0.503 100 S N -0.813 114.871 115.700 -0.026 0.000 2.549 100 S HA 0.345 4.811 4.470 -0.007 0.000 0.286 100 S C 1.770 176.355 174.600 -0.025 0.000 1.314 100 S CA 0.158 58.338 58.200 -0.033 0.000 1.062 100 S CB 0.090 63.256 63.200 -0.057 0.000 0.865 100 S HN 1.163 nan 8.310 nan 0.000 0.498 101 I N 2.790 123.352 120.570 -0.014 0.000 3.861 101 I HA 0.433 4.599 4.170 -0.007 0.000 0.329 101 I C 1.242 177.352 176.117 -0.012 0.000 1.321 101 I CA -0.134 61.164 61.300 -0.004 0.000 1.126 101 I CB -1.084 36.928 38.000 0.019 0.000 1.018 101 I HN 0.846 nan 8.210 nan 0.000 0.407 102 G N 1.969 110.749 108.800 -0.033 0.000 2.634 102 G HA2 -0.126 3.829 3.960 -0.007 0.000 0.309 102 G HA3 -0.126 3.829 3.960 -0.007 0.000 0.309 102 G C 0.762 175.651 174.900 -0.019 0.000 1.265 102 G CA 0.555 45.627 45.100 -0.046 0.000 0.998 102 G HN 1.463 nan 8.290 nan 0.000 0.551 103 G N -1.303 107.488 108.800 -0.016 0.000 2.594 103 G HA2 0.157 4.113 3.960 -0.007 0.000 0.297 103 G HA3 0.157 4.113 3.960 -0.007 0.000 0.297 103 G C 1.850 176.792 174.900 0.070 0.000 1.273 103 G CA 2.122 47.231 45.100 0.017 0.000 0.974 103 G HN 2.459 nan 8.290 nan 0.000 0.552 104 G N -0.557 108.352 108.800 0.183 0.000 2.708 104 G HA2 0.191 4.147 3.960 -0.007 0.000 0.210 104 G HA3 0.191 4.147 3.960 -0.007 0.000 0.210 104 G C 1.751 176.732 174.900 0.135 0.000 1.141 104 G CA 2.199 47.476 45.100 0.296 0.000 0.788 104 G HN 1.899 nan 8.290 nan 0.000 0.531 105 T N -1.368 113.206 114.554 0.034 0.000 3.113 105 T HA 0.149 4.495 4.350 -0.007 0.000 0.256 105 T C 1.629 176.206 174.700 -0.205 0.000 1.131 105 T CA 0.375 62.384 62.100 -0.153 0.000 1.074 105 T CB -0.300 68.515 68.868 -0.090 0.000 0.944 105 T HN 0.468 nan 8.240 nan 0.000 0.516 106 L N 0.251 121.384 121.223 -0.150 0.000 4.312 106 L HA -0.249 4.086 4.340 -0.007 0.000 0.427 106 L C 1.489 178.183 176.870 -0.294 0.000 1.149 106 L CA 0.499 55.219 54.840 -0.201 0.000 0.978 106 L CB -2.493 39.451 42.059 -0.193 0.000 1.963 106 L HN 0.659 nan 8.230 nan 0.000 0.970 107 G N -1.086 107.553 108.800 -0.268 0.000 2.148 107 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.254 107 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.254 107 G C 0.505 175.150 174.900 -0.425 0.000 0.981 107 G CA 0.705 45.633 45.100 -0.286 0.000 0.670 107 G HN 1.052 nan 8.290 nan 0.000 0.528 108 V N -2.483 117.086 119.914 -0.575 0.000 3.502 108 V HA 0.661 4.777 4.120 -0.007 0.000 0.288 108 V C 0.836 176.602 176.094 -0.547 0.000 1.461 108 V CA 1.133 62.936 62.300 -0.829 0.000 1.029 108 V CB 0.302 31.176 31.823 -1.582 0.000 0.843 108 V HN 1.448 nan 8.190 nan 0.000 0.438 109 S N 0.929 116.435 115.700 -0.324 0.000 2.671 109 S HA 0.687 5.153 4.470 -0.007 0.000 0.299 109 S C -0.644 173.910 174.600 -0.077 0.000 1.116 109 S CA -0.082 58.049 58.200 -0.116 0.000 0.912 109 S CB 2.313 65.469 63.200 -0.075 0.000 1.130 109 S HN 0.505 nan 8.310 nan 0.000 0.501 110 D N 0.325 120.714 120.400 -0.018 0.000 2.440 110 D HA 0.298 4.934 4.640 -0.007 0.000 0.269 110 D C 1.177 177.497 176.300 0.033 0.000 1.249 110 D CA -0.286 53.716 54.000 0.003 0.000 1.055 110 D CB -0.870 39.942 40.800 0.020 0.000 1.104 110 D HN 0.436 nan 8.370 nan 0.000 0.561 111 T N -1.023 113.569 114.554 0.063 0.000 2.833 111 T HA -0.126 4.220 4.350 -0.007 0.000 0.269 111 T C 1.324 176.147 174.700 0.206 0.000 1.054 111 T CA 1.302 63.474 62.100 0.121 0.000 1.135 111 T CB -0.232 68.682 68.868 0.077 0.000 0.869 111 T HN 0.391 nan 8.240 nan 0.000 0.466 112 K N 0.476 120.967 120.400 0.152 0.000 2.487 112 K HA 0.294 4.610 4.320 -0.007 0.000 0.192 112 K C 1.325 178.061 176.600 0.226 0.000 1.027 112 K CA 0.341 56.745 56.287 0.194 0.000 1.054 112 K CB 0.281 32.844 32.500 0.105 0.000 0.824 112 K HN 0.374 nan 8.250 nan 0.000 0.510 113 G N 1.042 109.889 108.800 0.078 0.000 2.137 113 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.237 113 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.237 113 G C -0.009 174.853 174.900 -0.064 0.000 1.002 113 G CA 0.063 45.028 45.100 -0.225 0.000 0.702 113 G HN 0.453 nan 8.290 nan 0.000 0.515 114 A N -0.802 122.026 122.820 0.013 0.000 2.320 114 A HA 1.091 5.407 4.320 -0.007 0.000 0.334 114 A C 0.718 178.369 177.584 0.111 0.000 1.147 114 A CA 0.376 52.437 52.037 0.040 0.000 0.820 114 A CB 1.857 20.868 19.000 0.018 0.000 1.218 114 A HN 2.085 nan 8.150 nan 0.000 0.482 115 G N -0.698 108.189 108.800 0.145 0.000 2.428 115 G HA2 0.457 4.413 3.960 -0.007 0.000 0.304 115 G HA3 0.457 4.413 3.960 -0.007 0.000 0.304 115 G C -1.643 173.382 174.900 0.208 0.000 1.303 115 G CA -0.638 44.616 45.100 0.257 0.000 0.825 115 G HN 1.015 nan 8.290 nan 0.000 0.484 116 H N -0.256 118.928 119.070 0.191 0.000 2.685 116 H HA 0.650 5.201 4.556 -0.007 0.000 0.307 116 H C -0.709 174.747 175.328 0.213 0.000 1.017 116 H CA -0.874 55.212 56.048 0.063 0.000 1.237 116 H CB 0.490 30.278 29.762 0.042 0.000 1.409 116 H HN 0.667 nan 8.280 nan 0.000 0.488 117 F N 1.783 121.798 119.950 0.107 0.000 3.032 117 F HA 0.458 4.981 4.527 -0.008 0.000 0.331 117 F C -2.560 173.249 175.800 0.015 0.000 1.125 117 F CA -1.081 56.913 58.000 -0.010 0.000 0.873 117 F CB 0.584 39.554 39.000 -0.050 0.000 1.374 117 F HN 0.084 nan 8.300 nan 0.000 0.452 118 V N 1.066 121.057 119.914 0.127 0.000 2.623 118 V HA 0.920 5.036 4.120 -0.007 0.000 0.304 118 V C -0.180 176.039 176.094 0.208 0.000 1.054 118 V CA 0.103 62.435 62.300 0.053 0.000 0.882 118 V CB 1.333 33.168 31.823 0.019 0.000 1.002 118 V HN 1.413 nan 8.190 nan 0.000 0.424 119 G N 2.645 111.592 108.800 0.244 0.000 2.649 119 G HA2 0.645 4.601 3.960 -0.007 0.000 0.290 119 G HA3 0.645 4.601 3.960 -0.007 0.000 0.290 119 G C -1.979 173.047 174.900 0.211 0.000 1.426 119 G CA -0.544 44.701 45.100 0.242 0.000 0.794 119 G HN 0.514 nan 8.290 nan 0.000 0.483 120 V N 1.334 121.389 119.914 0.235 0.000 2.350 120 V HA 0.403 4.519 4.120 -0.007 0.000 0.285 120 V C -0.095 175.917 176.094 -0.137 0.000 1.014 120 V CA -0.672 61.680 62.300 0.086 0.000 0.831 120 V CB 0.798 32.750 31.823 0.215 0.000 1.000 120 V HN 0.904 nan 8.190 nan 0.000 0.433 121 E N 4.045 124.087 120.200 -0.263 0.000 2.248 121 E HA 0.661 5.007 4.350 -0.007 0.000 0.272 121 E C -1.401 174.803 176.600 -0.660 0.000 1.008 121 E CA -0.714 55.507 56.400 -0.299 0.000 0.856 121 E CB 1.565 31.218 29.700 -0.079 0.000 1.120 121 E HN 0.445 nan 8.360 nan 0.000 0.397 122 F N 0.996 120.912 119.950 -0.058 0.000 2.531 122 F HA 0.201 4.726 4.527 -0.003 0.000 0.333 122 F C -0.331 175.482 175.800 0.022 0.000 1.292 122 F CA -0.997 56.928 58.000 -0.124 0.000 1.184 122 F CB 0.959 39.839 39.000 -0.200 0.000 1.426 122 F HN 0.420 nan 8.300 nan 0.000 0.559 123 D N 1.502 121.895 120.400 -0.013 0.000 2.339 123 D HA 0.072 4.708 4.640 -0.007 0.000 0.256 123 D C 1.084 177.371 176.300 -0.022 0.000 1.214 123 D CA 0.291 54.238 54.000 -0.087 0.000 0.877 123 D CB 1.268 41.849 40.800 -0.365 0.000 1.111 123 D HN 0.468 nan 8.370 nan 0.000 0.478 124 T N 1.225 115.874 114.554 0.158 0.000 3.176 124 T HA 0.171 4.517 4.350 -0.007 0.000 0.263 124 T C -0.097 174.743 174.700 0.234 0.000 1.021 124 T CA -0.479 61.738 62.100 0.195 0.000 0.905 124 T CB -0.381 68.611 68.868 0.207 0.000 1.057 124 T HN 0.323 nan 8.240 nan 0.000 0.558 125 Y N 0.647 121.012 120.300 0.109 0.000 2.482 125 Y HA 0.558 5.104 4.550 -0.008 0.000 0.334 125 Y C -0.966 175.037 175.900 0.172 0.000 1.091 125 Y CA -1.301 56.874 58.100 0.125 0.000 1.027 125 Y CB 2.144 40.670 38.460 0.111 0.000 1.306 125 Y HN 0.023 nan 8.280 nan 0.000 0.446 126 S N 4.529 119.862 115.700 -0.611 0.000 2.409 126 S HA 0.376 4.842 4.470 -0.007 0.000 0.308 126 S C -1.169 173.267 174.600 -0.273 0.000 1.080 126 S CA -0.483 57.538 58.200 -0.297 0.000 1.081 126 S CB -0.861 62.208 63.200 -0.218 0.000 1.009 126 S HN 0.677 nan 8.310 nan 0.000 0.502 127 N N 2.781 121.515 118.700 0.058 0.000 2.462 127 N HA 0.169 4.905 4.740 -0.007 0.000 0.242 127 N C 1.007 176.529 175.510 0.020 0.000 1.010 127 N CA -0.403 52.714 53.050 0.111 0.000 0.939 127 N CB 1.449 40.083 38.487 0.245 0.000 1.127 127 N HN 0.600 nan 8.380 nan 0.000 0.509 128 S N 1.431 117.111 115.700 -0.034 0.000 2.453 128 S HA -0.173 4.293 4.470 -0.007 0.000 0.231 128 S C 1.540 176.091 174.600 -0.082 0.000 1.005 128 S CA 0.431 58.607 58.200 -0.040 0.000 0.949 128 S CB -0.134 63.045 63.200 -0.034 0.000 0.774 128 S HN 0.685 nan 8.310 nan 0.000 0.510 129 E N 1.379 121.448 120.200 -0.218 0.000 2.268 129 E HA -0.185 4.160 4.350 -0.007 0.000 0.195 129 E C 0.620 177.072 176.600 -0.246 0.000 0.995 129 E CA 0.939 57.147 56.400 -0.320 0.000 0.836 129 E CB -0.654 28.720 29.700 -0.543 0.000 0.763 129 E HN 0.862 nan 8.360 nan 0.000 0.491 130 Y N 1.111 121.442 120.300 0.051 0.000 2.607 130 Y HA 0.244 4.790 4.550 -0.007 0.000 0.266 130 Y C 0.015 175.936 175.900 0.035 0.000 1.178 130 Y CA -0.682 57.448 58.100 0.050 0.000 1.226 130 Y CB 0.118 38.622 38.460 0.074 0.000 1.144 130 Y HN -0.135 nan 8.280 nan 0.000 0.528 131 N N 1.361 120.134 118.700 0.122 0.000 2.740 131 N HA -0.195 4.541 4.740 -0.007 0.000 0.248 131 N C -1.142 174.389 175.510 0.035 0.000 1.062 131 N CA 0.934 54.018 53.050 0.056 0.000 0.704 131 N CB -1.018 37.496 38.487 0.046 0.000 0.968 131 N HN 0.445 nan 8.380 nan 0.000 0.547 132 D N 0.766 121.197 120.400 0.051 0.000 2.372 132 D HA 0.253 4.888 4.640 -0.007 0.000 0.243 132 D C -1.685 174.555 176.300 -0.099 0.000 1.121 132 D CA -0.734 53.262 54.000 -0.006 0.000 0.898 132 D CB 0.622 41.496 40.800 0.124 0.000 1.202 132 D HN 0.132 nan 8.370 nan 0.000 0.428 133 P HA 0.147 nan 4.420 nan 0.000 0.274 133 P C -1.997 175.255 177.300 -0.080 0.000 1.246 133 P CA -1.046 61.946 63.100 -0.180 0.000 0.795 133 P CB 0.025 31.555 31.700 -0.282 0.000 1.006 134 P HA -0.022 nan 4.420 nan 0.000 0.242 134 P C -0.002 177.321 177.300 0.038 0.000 1.197 134 P CA 0.838 63.935 63.100 -0.004 0.000 0.765 134 P CB -0.012 31.684 31.700 -0.007 0.000 0.936 135 T N -4.097 110.523 114.554 0.111 0.000 2.838 135 T HA 0.355 4.701 4.350 -0.007 0.000 0.292 135 T C -0.656 174.231 174.700 0.311 0.000 1.113 135 T CA -0.808 61.385 62.100 0.155 0.000 1.008 135 T CB 0.936 69.880 68.868 0.126 0.000 1.259 135 T HN -0.321 nan 8.240 nan 0.000 0.520 136 D N 2.257 122.792 120.400 0.224 0.000 2.488 136 D HA 0.269 4.905 4.640 -0.007 0.000 0.238 136 D C 0.311 176.868 176.300 0.428 0.000 1.138 136 D CA 0.848 55.001 54.000 0.256 0.000 0.873 136 D CB 0.098 40.985 40.800 0.144 0.000 1.183 136 D HN 0.769 nan 8.370 nan 0.000 0.458 137 H N -1.887 117.433 119.070 0.417 0.000 3.017 137 H HA 0.569 5.121 4.556 -0.007 0.000 0.346 137 H C -1.407 174.047 175.328 0.210 0.000 1.286 137 H CA -1.036 55.212 56.048 0.334 0.000 1.120 137 H CB 0.231 30.100 29.762 0.178 0.000 1.860 137 H HN 0.070 nan 8.280 nan 0.000 0.542 138 V N 0.557 120.561 119.914 0.151 0.000 2.483 138 V HA 0.674 4.790 4.120 -0.007 0.000 0.295 138 V C 0.529 176.622 176.094 -0.000 0.000 1.035 138 V CA 0.041 62.249 62.300 -0.154 0.000 0.896 138 V CB 1.407 33.069 31.823 -0.267 0.000 0.986 138 V HN 1.043 nan 8.190 nan 0.000 0.447 139 G N 3.557 112.320 108.800 -0.062 0.000 2.660 139 G HA2 0.733 4.688 3.960 -0.007 0.000 0.294 139 G HA3 0.733 4.688 3.960 -0.007 0.000 0.294 139 G C -1.404 173.498 174.900 0.002 0.000 1.369 139 G CA -0.628 44.491 45.100 0.031 0.000 0.912 139 G HN 0.531 nan 8.290 nan 0.000 0.479 140 I N 1.739 122.332 120.570 0.038 0.000 2.355 140 I HA 0.262 4.427 4.170 -0.007 0.000 0.288 140 I C -1.078 175.070 176.117 0.053 0.000 0.999 140 I CA -0.678 60.656 61.300 0.056 0.000 1.163 140 I CB 1.769 39.806 38.000 0.062 0.000 1.316 140 I HN 0.259 nan 8.210 nan 0.000 0.454 141 D N 6.272 126.715 120.400 0.072 0.000 2.217 141 D HA 0.368 5.003 4.640 -0.007 0.000 0.243 141 D C -0.406 175.858 176.300 -0.061 0.000 1.054 141 D CA -0.192 53.834 54.000 0.043 0.000 0.838 141 D CB 2.893 43.807 40.800 0.190 0.000 1.162 141 D HN 0.066 nan 8.370 nan 0.000 0.472 142 V N 3.148 122.968 119.914 -0.156 0.000 2.327 142 V HA 0.227 4.343 4.120 -0.007 0.000 0.272 142 V C 0.244 176.111 176.094 -0.379 0.000 1.019 142 V CA -0.803 61.361 62.300 -0.226 0.000 0.814 142 V CB -0.099 31.663 31.823 -0.102 0.000 1.040 142 V HN 0.702 nan 8.190 nan 0.000 0.440 143 N N 1.781 120.007 118.700 -0.789 0.000 2.747 143 N HA -0.182 4.554 4.740 -0.007 0.000 0.249 143 N C -0.053 175.130 175.510 -0.545 0.000 1.107 143 N CA 0.942 53.502 53.050 -0.817 0.000 0.707 143 N CB -0.451 37.829 38.487 -0.345 0.000 1.054 143 N HN 0.715 nan 8.380 nan 0.000 0.555 144 S N -1.355 114.043 115.700 -0.504 0.000 2.608 144 S HA 0.283 4.749 4.470 -0.007 0.000 0.285 144 S C 0.327 174.951 174.600 0.040 0.000 1.108 144 S CA -0.341 57.801 58.200 -0.096 0.000 0.858 144 S CB 0.967 64.116 63.200 -0.085 0.000 1.077 144 S HN 0.441 nan 8.310 nan 0.000 0.450 145 V N 0.189 120.114 119.914 0.017 0.000 3.623 145 V HA 0.357 4.473 4.120 -0.007 0.000 0.271 145 V C 0.556 176.652 176.094 0.003 0.000 1.248 145 V CA 0.924 63.206 62.300 -0.030 0.000 1.156 145 V CB -0.471 31.207 31.823 -0.242 0.000 0.870 145 V HN 0.735 nan 8.190 nan 0.000 0.453 146 D N 1.812 122.224 120.400 0.020 0.000 2.494 146 D HA 0.203 4.839 4.640 -0.007 0.000 0.217 146 D C 0.261 176.583 176.300 0.036 0.000 1.153 146 D CA 0.145 54.185 54.000 0.067 0.000 0.954 146 D CB 0.405 41.253 40.800 0.079 0.000 1.034 146 D HN 0.364 nan 8.370 nan 0.000 0.518 147 S N 1.645 117.373 115.700 0.048 0.000 2.573 147 S HA -0.042 4.424 4.470 -0.007 0.000 0.297 147 S C 1.812 176.422 174.600 0.017 0.000 1.280 147 S CA -0.603 57.620 58.200 0.037 0.000 1.061 147 S CB 1.424 64.656 63.200 0.054 0.000 0.812 147 S HN 0.364 nan 8.310 nan 0.000 0.500 148 V N 2.882 122.803 119.914 0.012 0.000 2.515 148 V HA -0.001 4.115 4.120 -0.007 0.000 0.250 148 V C 1.005 177.106 176.094 0.013 0.000 1.058 148 V CA 1.561 63.865 62.300 0.007 0.000 1.064 148 V CB -0.410 31.416 31.823 0.005 0.000 0.675 148 V HN 0.775 nan 8.190 nan 0.000 0.461 149 K N -0.255 120.157 120.400 0.021 0.000 2.557 149 K HA 0.438 4.754 4.320 -0.007 0.000 0.261 149 K C -1.019 175.598 176.600 0.029 0.000 0.932 149 K CA -0.234 56.066 56.287 0.021 0.000 0.829 149 K CB 2.214 34.729 32.500 0.025 0.000 1.358 149 K HN 0.239 nan 8.250 nan 0.000 0.430 150 T N -1.171 113.397 114.554 0.024 0.000 2.901 150 T HA 0.670 5.016 4.350 -0.007 0.000 0.293 150 T C -1.324 173.410 174.700 0.057 0.000 1.084 150 T CA -0.806 61.320 62.100 0.044 0.000 1.008 150 T CB 1.804 70.666 68.868 -0.010 0.000 1.170 150 T HN 0.293 nan 8.240 nan 0.000 0.509 151 V N 2.464 122.440 119.914 0.103 0.000 2.733 151 V HA 0.653 4.769 4.120 -0.007 0.000 0.306 151 V C -2.663 173.555 176.094 0.206 0.000 1.084 151 V CA -2.410 59.961 62.300 0.119 0.000 0.905 151 V CB 2.348 34.230 31.823 0.097 0.000 1.010 151 V HN 0.957 nan 8.190 nan 0.000 0.424 152 P HA 0.228 nan 4.420 nan 0.000 0.269 152 P C -1.309 176.212 177.300 0.369 0.000 1.215 152 P CA 0.314 63.570 63.100 0.260 0.000 0.780 152 P CB 0.770 32.571 31.700 0.167 0.000 0.898 153 W N 2.112 123.496 121.300 0.141 0.000 2.826 153 W HA 0.471 5.120 4.660 -0.019 0.000 0.410 153 W C -2.213 174.379 176.519 0.121 0.000 1.128 153 W CA -0.353 57.073 57.345 0.136 0.000 1.176 153 W CB 0.912 30.479 29.460 0.179 0.000 1.475 153 W HN 0.298 nan 8.180 nan 0.000 0.588 154 N N 1.447 119.775 118.700 -0.620 0.000 2.454 154 N HA 0.399 5.135 4.740 -0.007 0.000 0.291 154 N C -1.941 172.809 175.510 -1.266 0.000 1.079 154 N CA -0.315 52.334 53.050 -0.669 0.000 0.893 154 N CB 2.246 40.544 38.487 -0.316 0.000 1.512 154 N HN 0.396 nan 8.380 nan 0.000 0.497 155 S N 2.518 117.648 115.700 -0.949 0.000 2.452 155 S HA 0.454 4.920 4.470 -0.007 0.000 0.284 155 S C -0.721 173.681 174.600 -0.330 0.000 1.171 155 S CA -0.483 57.266 58.200 -0.751 0.000 1.064 155 S CB 0.160 63.157 63.200 -0.339 0.000 0.967 155 S HN 0.326 nan 8.310 nan 0.000 0.484 156 V N 5.456 125.232 119.914 -0.231 0.000 2.333 156 V HA 0.322 4.438 4.120 -0.007 0.000 0.274 156 V C 0.613 176.675 176.094 -0.053 0.000 1.028 156 V CA -0.696 61.532 62.300 -0.121 0.000 0.851 156 V CB 1.216 32.974 31.823 -0.108 0.000 1.000 156 V HN 0.944 nan 8.190 nan 0.000 0.456 157 S N 4.476 120.153 115.700 -0.037 0.000 2.596 157 S HA 0.337 4.803 4.470 -0.007 0.000 0.298 157 S C 1.377 175.973 174.600 -0.006 0.000 1.255 157 S CA 0.977 59.169 58.200 -0.013 0.000 1.083 157 S CB -0.297 62.895 63.200 -0.012 0.000 0.837 157 S HN 1.856 nan 8.310 nan 0.000 0.499 158 G N 2.861 111.665 108.800 0.007 0.000 2.175 158 G HA2 -0.092 3.864 3.960 -0.007 0.000 0.244 158 G HA3 -0.092 3.864 3.960 -0.007 0.000 0.244 158 G C 0.154 175.056 174.900 0.004 0.000 0.982 158 G CA 0.026 45.131 45.100 0.008 0.000 0.641 158 G HN 1.460 nan 8.290 nan 0.000 0.527 159 A N 0.044 122.863 122.820 -0.002 0.000 2.301 159 A HA 0.761 5.077 4.320 -0.007 0.000 0.312 159 A C 0.338 177.901 177.584 -0.035 0.000 1.182 159 A CA -0.151 51.874 52.037 -0.020 0.000 0.826 159 A CB 1.533 20.511 19.000 -0.035 0.000 1.134 159 A HN 1.072 nan 8.150 nan 0.000 0.501 160 V N 3.571 123.452 119.914 -0.055 0.000 2.427 160 V HA 0.211 4.327 4.120 -0.007 0.000 0.268 160 V C -0.029 175.955 176.094 -0.183 0.000 1.046 160 V CA -0.066 62.174 62.300 -0.099 0.000 0.970 160 V CB 0.889 32.677 31.823 -0.058 0.000 1.001 160 V HN 0.569 nan 8.190 nan 0.000 0.476 161 V N 6.879 126.559 119.914 -0.390 0.000 2.370 161 V HA 0.416 4.532 4.120 -0.007 0.000 0.283 161 V C 0.220 175.971 176.094 -0.572 0.000 1.023 161 V CA -0.900 61.079 62.300 -0.536 0.000 0.857 161 V CB 1.372 32.651 31.823 -0.906 0.000 0.985 161 V HN 0.796 nan 8.190 nan 0.000 0.443 162 K N 3.721 123.920 120.400 -0.336 0.000 2.123 162 K HA 0.851 5.167 4.320 -0.007 0.000 0.259 162 K C -1.206 175.190 176.600 -0.339 0.000 0.960 162 K CA -0.731 55.381 56.287 -0.292 0.000 0.872 162 K CB 2.482 34.888 32.500 -0.157 0.000 1.079 162 K HN 0.406 nan 8.250 nan 0.000 0.440 163 V N 0.913 120.539 119.914 -0.479 0.000 3.007 163 V HA 0.449 4.565 4.120 -0.007 0.000 0.311 163 V C -0.688 175.156 176.094 -0.417 0.000 1.120 163 V CA -0.804 61.187 62.300 -0.515 0.000 0.980 163 V CB 2.360 33.634 31.823 -0.916 0.000 1.033 163 V HN 0.838 nan 8.190 nan 0.000 0.429 164 T N 2.242 116.670 114.554 -0.210 0.000 2.991 164 T HA 0.618 4.964 4.350 -0.007 0.000 0.303 164 T C -0.974 173.723 174.700 -0.005 0.000 1.015 164 T CA -0.381 61.667 62.100 -0.086 0.000 1.007 164 T CB 1.701 70.539 68.868 -0.049 0.000 1.034 164 T HN 0.418 nan 8.240 nan 0.000 0.446 165 V N 4.766 124.724 119.914 0.073 0.000 2.604 165 V HA 0.638 4.754 4.120 -0.007 0.000 0.305 165 V C -0.495 175.685 176.094 0.143 0.000 1.043 165 V CA -0.809 61.591 62.300 0.168 0.000 0.888 165 V CB 1.808 33.828 31.823 0.329 0.000 0.995 165 V HN 0.792 nan 8.190 nan 0.000 0.429 166 I N 4.257 124.865 120.570 0.064 0.000 2.533 166 I HA 0.423 4.589 4.170 -0.007 0.000 0.290 166 I C -1.617 174.419 176.117 -0.136 0.000 1.056 166 I CA -0.735 60.538 61.300 -0.045 0.000 1.057 166 I CB 2.225 40.194 38.000 -0.051 0.000 1.240 166 I HN 0.664 nan 8.210 nan 0.000 0.423 167 Y N 5.359 125.310 120.300 -0.582 0.000 2.328 167 Y HA 0.395 4.940 4.550 -0.008 0.000 0.333 167 Y C -0.789 174.884 175.900 -0.379 0.000 0.958 167 Y CA -0.765 56.959 58.100 -0.626 0.000 1.167 167 Y CB 1.344 39.055 38.460 -1.248 0.000 1.151 167 Y HN 0.545 nan 8.280 nan 0.000 0.470 168 D N 3.212 123.197 120.400 -0.692 0.000 2.329 168 D HA 0.174 4.809 4.640 -0.007 0.000 0.232 168 D C 0.863 176.786 176.300 -0.629 0.000 1.088 168 D CA 0.108 53.820 54.000 -0.480 0.000 0.835 168 D CB 1.468 42.078 40.800 -0.317 0.000 1.078 168 D HN 0.574 nan 8.370 nan 0.000 0.495 169 S N 2.190 117.703 115.700 -0.312 0.000 2.370 169 S HA -0.221 4.245 4.470 -0.007 0.000 0.226 169 S C 1.706 176.233 174.600 -0.121 0.000 1.033 169 S CA 1.304 59.423 58.200 -0.134 0.000 1.011 169 S CB -0.368 62.862 63.200 0.050 0.000 0.852 169 S HN 0.386 nan 8.310 nan 0.000 0.457 170 S N 1.930 117.560 115.700 -0.117 0.000 2.368 170 S HA -0.057 4.409 4.470 -0.007 0.000 0.224 170 S C 2.267 176.806 174.600 -0.101 0.000 1.029 170 S CA 1.536 59.686 58.200 -0.083 0.000 0.988 170 S CB -0.930 62.230 63.200 -0.067 0.000 0.838 170 S HN 0.939 nan 8.310 nan 0.000 0.462 171 T N -0.914 113.551 114.554 -0.149 0.000 3.081 171 T HA 0.229 4.575 4.350 -0.007 0.000 0.255 171 T C 0.480 175.078 174.700 -0.170 0.000 1.113 171 T CA 0.173 62.191 62.100 -0.138 0.000 1.082 171 T CB -0.468 68.317 68.868 -0.138 0.000 0.939 171 T HN 0.301 nan 8.240 nan 0.000 0.506 172 K N 1.244 121.476 120.400 -0.281 0.000 3.071 172 K HA -0.121 4.195 4.320 -0.007 0.000 0.265 172 K C -0.758 175.686 176.600 -0.261 0.000 1.060 172 K CA 0.638 56.756 56.287 -0.281 0.000 0.767 172 K CB -2.222 30.264 32.500 -0.025 0.000 1.241 172 K HN 0.451 nan 8.250 nan 0.000 0.486 173 T N 1.096 115.396 114.554 -0.423 0.000 2.767 173 T HA 0.456 4.801 4.350 -0.007 0.000 0.284 173 T C -0.471 174.127 174.700 -0.169 0.000 0.973 173 T CA -0.694 61.276 62.100 -0.216 0.000 0.996 173 T CB 1.146 69.911 68.868 -0.171 0.000 0.927 173 T HN 0.214 nan 8.240 nan 0.000 0.456 174 L N 4.524 125.798 121.223 0.085 0.000 2.287 174 L HA 0.679 5.015 4.340 -0.007 0.000 0.287 174 L C -0.254 176.679 176.870 0.105 0.000 1.022 174 L CA -0.022 54.938 54.840 0.201 0.000 0.814 174 L CB 0.972 43.223 42.059 0.321 0.000 1.217 174 L HN 0.698 nan 8.230 nan 0.000 0.420 175 S N 3.751 119.496 115.700 0.075 0.000 2.548 175 S HA 0.922 5.388 4.470 -0.007 0.000 0.286 175 S C -0.891 173.755 174.600 0.077 0.000 1.098 175 S CA -0.804 57.431 58.200 0.059 0.000 0.930 175 S CB 1.857 65.068 63.200 0.019 0.000 1.070 175 S HN 0.409 nan 8.310 nan 0.000 0.480 176 V N 0.575 120.532 119.914 0.072 0.000 2.823 176 V HA 0.934 5.050 4.120 -0.007 0.000 0.312 176 V C -0.340 175.781 176.094 0.046 0.000 1.072 176 V CA -0.760 61.586 62.300 0.077 0.000 0.937 176 V CB 1.840 33.726 31.823 0.104 0.000 1.013 176 V HN 1.306 nan 8.190 nan 0.000 0.430 177 A N 3.013 125.849 122.820 0.028 0.000 2.375 177 A HA 0.831 5.147 4.320 -0.007 0.000 0.295 177 A C -1.107 176.477 177.584 -0.001 0.000 1.066 177 A CA -0.485 51.562 52.037 0.016 0.000 0.722 177 A CB 1.532 20.535 19.000 0.004 0.000 1.206 177 A HN 0.703 nan 8.150 nan 0.000 0.435 178 V N 1.928 121.856 119.914 0.024 0.000 2.435 178 V HA 0.537 4.653 4.120 -0.007 0.000 0.290 178 V C 0.181 176.305 176.094 0.051 0.000 1.030 178 V CA -0.361 61.952 62.300 0.021 0.000 0.881 178 V CB 1.675 33.527 31.823 0.049 0.000 0.983 178 V HN 0.831 nan 8.190 nan 0.000 0.445 179 T N 4.806 119.363 114.554 0.005 0.000 2.853 179 T HA 0.290 4.635 4.350 -0.007 0.000 0.317 179 T C 0.270 174.990 174.700 0.034 0.000 1.059 179 T CA -0.266 61.844 62.100 0.016 0.000 0.954 179 T CB -0.269 68.583 68.868 -0.026 0.000 0.994 179 T HN 0.669 nan 8.240 nan 0.000 0.479 180 N N 1.809 120.567 118.700 0.096 0.000 2.326 180 N HA -0.030 4.706 4.740 -0.007 0.000 0.239 180 N C 1.145 176.663 175.510 0.012 0.000 1.301 180 N CA -0.330 52.767 53.050 0.079 0.000 0.909 180 N CB 0.664 39.206 38.487 0.091 0.000 1.156 180 N HN 0.579 nan 8.380 nan 0.000 0.462 181 D N 0.548 120.940 120.400 -0.013 0.000 2.221 181 D HA -0.176 4.460 4.640 -0.007 0.000 0.204 181 D C 1.407 177.698 176.300 -0.014 0.000 0.982 181 D CA 1.395 55.381 54.000 -0.024 0.000 0.857 181 D CB -0.105 40.675 40.800 -0.033 0.000 0.934 181 D HN 0.490 nan 8.370 nan 0.000 0.475 182 N N -1.492 117.203 118.700 -0.008 0.000 2.272 182 N HA -0.143 4.593 4.740 -0.007 0.000 0.185 182 N C 1.321 176.834 175.510 0.004 0.000 1.014 182 N CA 1.086 54.134 53.050 -0.003 0.000 0.870 182 N CB 0.028 38.515 38.487 0.001 0.000 0.975 182 N HN 0.370 nan 8.380 nan 0.000 0.433 183 G N 0.058 108.863 108.800 0.009 0.000 2.284 183 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.216 183 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.216 183 G C -0.392 174.520 174.900 0.021 0.000 1.009 183 G CA 0.015 45.121 45.100 0.010 0.000 0.625 183 G HN 0.339 nan 8.290 nan 0.000 0.501 184 D N 1.261 121.680 120.400 0.032 0.000 2.423 184 D HA 0.506 5.142 4.640 -0.007 0.000 0.238 184 D C 1.011 177.352 176.300 0.070 0.000 1.142 184 D CA 0.740 54.769 54.000 0.048 0.000 0.884 184 D CB 0.893 41.726 40.800 0.055 0.000 1.199 184 D HN 0.872 nan 8.370 nan 0.000 0.438 185 I N -2.369 118.244 120.570 0.072 0.000 2.569 185 I HA 0.559 4.724 4.170 -0.007 0.000 0.296 185 I C -0.519 175.661 176.117 0.106 0.000 1.028 185 I CA -0.680 60.669 61.300 0.083 0.000 1.082 185 I CB 2.347 40.377 38.000 0.050 0.000 1.264 185 I HN -0.041 nan 8.210 nan 0.000 0.429 186 T N 3.229 117.860 114.554 0.129 0.000 2.807 186 T HA 0.668 5.014 4.350 -0.007 0.000 0.279 186 T C -0.150 174.598 174.700 0.080 0.000 0.993 186 T CA -0.545 61.637 62.100 0.135 0.000 0.970 186 T CB 1.688 70.689 68.868 0.222 0.000 0.950 186 T HN 0.912 nan 8.240 nan 0.000 0.441 187 T N 0.367 114.961 114.554 0.067 0.000 2.906 187 T HA 0.851 5.197 4.350 -0.007 0.000 0.295 187 T C -0.847 173.880 174.700 0.044 0.000 1.075 187 T CA -0.906 61.222 62.100 0.047 0.000 1.005 187 T CB 1.690 70.581 68.868 0.038 0.000 1.136 187 T HN 0.666 nan 8.240 nan 0.000 0.498 188 I N 0.476 121.069 120.570 0.038 0.000 2.710 188 I HA 0.664 4.830 4.170 -0.007 0.000 0.290 188 I C -1.728 174.414 176.117 0.041 0.000 1.318 188 I CA -0.755 60.567 61.300 0.037 0.000 1.045 188 I CB 1.564 39.582 38.000 0.030 0.000 1.307 188 I HN 1.218 nan 8.210 nan 0.000 0.424 189 A N 5.427 128.269 122.820 0.037 0.000 2.498 189 A HA 0.898 5.213 4.320 -0.007 0.000 0.298 189 A C -1.418 176.190 177.584 0.039 0.000 1.075 189 A CA -0.444 51.617 52.037 0.039 0.000 0.714 189 A CB 2.105 21.119 19.000 0.022 0.000 1.299 189 A HN 0.629 nan 8.150 nan 0.000 0.407 190 Q N 0.440 120.270 119.800 0.051 0.000 2.438 190 Q HA 0.471 4.807 4.340 -0.007 0.000 0.272 190 Q C -2.134 173.904 176.000 0.064 0.000 0.994 190 Q CA -0.408 55.425 55.803 0.050 0.000 0.887 190 Q CB 1.987 30.760 28.738 0.058 0.000 1.432 190 Q HN 0.765 nan 8.270 nan 0.000 0.392 191 V N 4.071 124.012 119.914 0.044 0.000 2.387 191 V HA 0.414 4.529 4.120 -0.007 0.000 0.260 191 V C -0.576 175.564 176.094 0.077 0.000 1.054 191 V CA -0.108 62.219 62.300 0.045 0.000 0.967 191 V CB 0.665 32.495 31.823 0.013 0.000 1.036 191 V HN 0.586 nan 8.190 nan 0.000 0.481 192 V N 4.035 124.039 119.914 0.150 0.000 2.531 192 V HA 0.383 4.499 4.120 -0.007 0.000 0.301 192 V C -0.268 175.950 176.094 0.207 0.000 1.034 192 V CA -0.831 61.561 62.300 0.154 0.000 0.865 192 V CB 2.123 34.045 31.823 0.166 0.000 0.995 192 V HN 0.741 nan 8.190 nan 0.000 0.424 193 D N 3.946 124.416 120.400 0.117 0.000 2.441 193 D HA 0.291 4.927 4.640 -0.007 0.000 0.221 193 D C 1.021 177.370 176.300 0.083 0.000 1.156 193 D CA -0.052 54.007 54.000 0.099 0.000 0.896 193 D CB 1.108 41.921 40.800 0.021 0.000 1.028 193 D HN 0.476 nan 8.370 nan 0.000 0.509 194 L N 3.104 124.406 121.223 0.132 0.000 2.191 194 L HA -0.114 4.222 4.340 -0.007 0.000 0.212 194 L C 2.275 179.190 176.870 0.074 0.000 1.103 194 L CA 0.838 55.730 54.840 0.086 0.000 0.769 194 L CB -0.143 41.938 42.059 0.035 0.000 0.908 194 L HN 0.340 nan 8.230 nan 0.000 0.438 195 K N 0.501 120.841 120.400 -0.101 0.000 2.296 195 K HA -0.052 4.264 4.320 -0.007 0.000 0.200 195 K C 1.871 178.242 176.600 -0.381 0.000 1.048 195 K CA 0.921 56.869 56.287 -0.565 0.000 0.966 195 K CB 0.128 32.100 32.500 -0.881 0.000 0.754 195 K HN 0.239 nan 8.250 nan 0.000 0.466 196 A N 0.350 123.074 122.820 -0.159 0.000 2.147 196 A HA 0.072 4.388 4.320 -0.007 0.000 0.211 196 A C 1.382 178.963 177.584 -0.005 0.000 1.160 196 A CA 0.385 52.366 52.037 -0.094 0.000 0.781 196 A CB 0.159 19.112 19.000 -0.078 0.000 0.842 196 A HN 0.084 nan 8.150 nan 0.000 0.475 197 K N -1.013 119.416 120.400 0.048 0.000 2.370 197 K HA 0.427 4.743 4.320 -0.007 0.000 0.194 197 K C -0.101 176.665 176.600 0.276 0.000 1.070 197 K CA 0.338 56.686 56.287 0.101 0.000 0.998 197 K CB 0.366 32.901 32.500 0.059 0.000 0.911 197 K HN 0.394 nan 8.250 nan 0.000 0.533 198 L N 2.233 123.621 121.223 0.274 0.000 2.371 198 L HA 0.411 4.747 4.340 -0.007 0.000 0.262 198 L C -2.444 174.666 176.870 0.400 0.000 1.006 198 L CA -2.240 52.761 54.840 0.267 0.000 0.818 198 L CB 2.588 44.703 42.059 0.095 0.000 1.354 198 L HN -0.149 nan 8.230 nan 0.000 0.415 199 P HA 0.029 nan 4.420 nan 0.000 0.274 199 P C 0.158 177.332 177.300 -0.210 0.000 1.256 199 P CA -0.237 62.944 63.100 0.134 0.000 0.795 199 P CB 0.952 32.656 31.700 0.007 0.000 1.038 200 E N 0.396 120.187 120.200 -0.682 0.000 2.070 200 E HA -0.193 4.153 4.350 -0.007 0.000 0.197 200 E C 0.339 176.566 176.600 -0.623 0.000 1.004 200 E CA 1.236 56.881 56.400 -1.258 0.000 0.805 200 E CB 0.140 29.226 29.700 -1.023 0.000 0.744 200 E HN 0.338 nan 8.360 nan 0.000 0.451 201 R N -0.220 120.070 120.500 -0.350 0.000 2.589 201 R HA 0.408 4.744 4.340 -0.007 0.000 0.293 201 R C -0.700 175.494 176.300 -0.177 0.000 0.963 201 R CA -0.523 55.453 56.100 -0.207 0.000 0.905 201 R CB 2.203 32.413 30.300 -0.150 0.000 1.144 201 R HN 0.031 nan 8.270 nan 0.000 0.459 202 V N -1.577 118.244 119.914 -0.155 0.000 3.182 202 V HA 0.627 4.743 4.120 -0.007 0.000 0.308 202 V C -1.108 174.851 176.094 -0.224 0.000 1.240 202 V CA -1.158 61.003 62.300 -0.231 0.000 1.063 202 V CB 2.420 34.030 31.823 -0.355 0.000 1.076 202 V HN 0.618 nan 8.190 nan 0.000 0.446 203 K N 0.773 120.976 120.400 -0.328 0.000 2.378 203 K HA 0.693 5.009 4.320 -0.007 0.000 0.252 203 K C -1.848 174.438 176.600 -0.522 0.000 0.931 203 K CA -0.343 55.785 56.287 -0.265 0.000 0.794 203 K CB 2.152 34.531 32.500 -0.202 0.000 1.181 203 K HN 0.600 nan 8.250 nan 0.000 0.425 204 F N 0.546 120.318 119.950 -0.296 0.000 2.397 204 F HA 0.656 5.179 4.527 -0.006 0.000 0.331 204 F C 1.058 176.573 175.800 -0.474 0.000 1.090 204 F CA 0.185 57.924 58.000 -0.435 0.000 1.065 204 F CB 2.051 40.920 39.000 -0.218 0.000 1.184 204 F HN 0.669 nan 8.300 nan 0.000 0.499 205 G N 1.078 109.375 108.800 -0.837 0.000 2.341 205 G HA2 0.503 4.459 3.960 -0.007 0.000 0.299 205 G HA3 0.503 4.459 3.960 -0.007 0.000 0.299 205 G C -2.135 172.039 174.900 -1.210 0.000 1.274 205 G CA -0.834 43.686 45.100 -0.967 0.000 0.853 205 G HN 0.328 nan 8.290 nan 0.000 0.493 206 F N -0.190 119.520 119.950 -0.399 0.000 2.593 206 F HA 0.867 5.390 4.527 -0.007 0.000 0.320 206 F C 0.490 176.352 175.800 0.102 0.000 1.060 206 F CA -0.730 57.196 58.000 -0.125 0.000 0.940 206 F CB 2.657 41.473 39.000 -0.307 0.000 1.268 206 F HN 0.615 nan 8.300 nan 0.000 0.475 207 S N 0.742 116.590 115.700 0.247 0.000 2.550 207 S HA 0.912 5.378 4.470 -0.007 0.000 0.270 207 S C -1.731 172.799 174.600 -0.116 0.000 1.145 207 S CA -0.301 57.913 58.200 0.023 0.000 0.852 207 S CB 1.597 64.698 63.200 -0.165 0.000 1.119 207 S HN 1.195 nan 8.310 nan 0.000 0.465 208 A N 1.833 124.522 122.820 -0.219 0.000 2.549 208 A HA 0.913 5.229 4.320 -0.007 0.000 0.297 208 A C -0.499 176.868 177.584 -0.361 0.000 1.061 208 A CA -0.247 51.543 52.037 -0.412 0.000 0.690 208 A CB 1.498 20.082 19.000 -0.693 0.000 1.287 208 A HN 1.776 nan 8.150 nan 0.000 0.402 209 S N -0.042 115.455 115.700 -0.338 0.000 2.685 209 S HA 0.967 5.433 4.470 -0.007 0.000 0.282 209 S C -0.095 174.464 174.600 -0.068 0.000 1.159 209 S CA -0.192 57.903 58.200 -0.175 0.000 0.833 209 S CB 1.502 64.626 63.200 -0.127 0.000 1.151 209 S HN 2.243 nan 8.310 nan 0.000 0.485 210 G N -0.117 108.657 108.800 -0.042 0.000 2.727 210 G HA2 0.757 4.713 3.960 -0.007 0.000 0.289 210 G HA3 0.757 4.713 3.960 -0.007 0.000 0.289 210 G C -0.680 174.190 174.900 -0.050 0.000 1.418 210 G CA -0.201 44.888 45.100 -0.020 0.000 0.818 210 G HN 1.530 nan 8.290 nan 0.000 0.486 211 S N -1.426 114.234 115.700 -0.066 0.000 2.971 211 S HA 0.710 5.176 4.470 -0.007 0.000 0.320 211 S C -0.704 173.859 174.600 -0.062 0.000 1.111 211 S CA -0.810 57.352 58.200 -0.062 0.000 0.870 211 S CB 1.050 64.204 63.200 -0.077 0.000 1.331 211 S HN 0.883 nan 8.310 nan 0.000 0.635 212 L N 1.118 122.320 121.223 -0.035 0.000 2.276 212 L HA 0.538 4.874 4.340 -0.007 0.000 0.286 212 L C 1.233 178.123 176.870 0.033 0.000 1.061 212 L CA 1.181 56.020 54.840 -0.000 0.000 0.807 212 L CB 0.178 42.243 42.059 0.010 0.000 1.177 212 L HN 1.286 nan 8.230 nan 0.000 0.429 213 G N 3.489 112.369 108.800 0.133 0.000 2.363 213 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.238 213 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.238 213 G C 0.567 175.564 174.900 0.162 0.000 1.062 213 G CA 0.041 45.271 45.100 0.216 0.000 0.629 213 G HN 1.045 nan 8.290 nan 0.000 0.514 214 G N 0.487 109.290 108.800 0.005 0.000 2.404 214 G HA2 0.666 4.622 3.960 -0.007 0.000 0.316 214 G HA3 0.666 4.622 3.960 -0.007 0.000 0.316 214 G C -0.174 174.696 174.900 -0.050 0.000 1.074 214 G CA -0.285 44.783 45.100 -0.055 0.000 0.989 214 G HN 0.585 nan 8.290 nan 0.000 0.430 215 R N 1.178 121.664 120.500 -0.023 0.000 2.643 215 R HA 0.528 4.864 4.340 -0.007 0.000 0.269 215 R C -0.787 175.481 176.300 -0.053 0.000 1.037 215 R CA -0.836 55.204 56.100 -0.099 0.000 0.894 215 R CB 2.434 32.503 30.300 -0.385 0.000 1.238 215 R HN 0.768 nan 8.270 nan 0.000 0.459 216 Q N 1.755 121.491 119.800 -0.106 0.000 2.630 216 Q HA 0.447 4.783 4.340 -0.007 0.000 0.295 216 Q C -1.319 174.528 176.000 -0.255 0.000 0.944 216 Q CA -0.947 54.745 55.803 -0.184 0.000 0.766 216 Q CB 1.436 30.034 28.738 -0.233 0.000 1.471 216 Q HN 0.489 nan 8.270 nan 0.000 0.416 217 I N 1.918 122.377 120.570 -0.185 0.000 2.416 217 I HA 0.226 4.392 4.170 -0.007 0.000 0.288 217 I C -0.766 175.253 176.117 -0.164 0.000 1.051 217 I CA -0.207 61.034 61.300 -0.099 0.000 1.375 217 I CB 0.449 38.432 38.000 -0.028 0.000 1.407 217 I HN 0.518 nan 8.210 nan 0.000 0.516 218 H N 6.627 125.695 119.070 -0.003 0.000 2.646 218 H HA 0.625 5.177 4.556 -0.007 0.000 0.328 218 H C -0.901 174.410 175.328 -0.028 0.000 0.998 218 H CA -0.482 55.554 56.048 -0.019 0.000 1.225 218 H CB 1.125 30.857 29.762 -0.051 0.000 1.457 218 H HN 0.369 nan 8.280 nan 0.000 0.505 219 L N 3.643 124.929 121.223 0.106 0.000 2.354 219 L HA 0.523 4.859 4.340 -0.007 0.000 0.264 219 L C -0.811 176.070 176.870 0.019 0.000 1.008 219 L CA -1.088 53.782 54.840 0.051 0.000 0.819 219 L CB 2.193 44.296 42.059 0.073 0.000 1.339 219 L HN 0.485 nan 8.230 nan 0.000 0.420 220 I N 1.630 122.154 120.570 -0.076 0.000 2.406 220 I HA 0.384 4.550 4.170 -0.007 0.000 0.290 220 I C 0.559 176.726 176.117 0.084 0.000 0.999 220 I CA -0.202 61.009 61.300 -0.148 0.000 1.124 220 I CB 1.794 39.458 38.000 -0.562 0.000 1.289 220 I HN 0.702 nan 8.210 nan 0.000 0.441 221 R N 2.727 123.350 120.500 0.205 0.000 2.195 221 R HA 0.186 4.522 4.340 -0.007 0.000 0.197 221 R C 0.212 176.753 176.300 0.401 0.000 0.990 221 R CA 0.331 56.598 56.100 0.279 0.000 1.048 221 R CB 0.518 30.921 30.300 0.171 0.000 0.997 221 R HN 0.785 nan 8.270 nan 0.000 0.502 222 S N -1.456 114.517 115.700 0.455 0.000 2.588 222 S HA 0.522 4.988 4.470 -0.007 0.000 0.269 222 S C -2.160 172.873 174.600 0.721 0.000 1.157 222 S CA -0.970 57.512 58.200 0.469 0.000 0.824 222 S CB 2.051 65.422 63.200 0.285 0.000 1.126 222 S HN 0.258 nan 8.310 nan 0.000 0.464 223 W N 1.886 123.483 121.300 0.495 0.000 4.000 223 W HA 0.604 5.258 4.660 -0.010 0.000 0.302 223 W C -1.599 175.196 176.519 0.459 0.000 1.206 223 W CA -0.170 57.528 57.345 0.588 0.000 1.286 223 W CB 1.099 31.055 29.460 0.826 0.000 1.234 223 W HN 1.284 nan 8.180 nan 0.000 0.477 224 S N 4.996 120.922 115.700 0.378 0.000 2.536 224 S HA 0.916 5.382 4.470 -0.007 0.000 0.298 224 S C -1.430 173.032 174.600 -0.231 0.000 1.083 224 S CA -0.632 57.529 58.200 -0.065 0.000 0.995 224 S CB 2.662 65.858 63.200 -0.008 0.000 1.058 224 S HN 0.777 nan 8.310 nan 0.000 0.488 225 F N 0.410 119.811 119.950 -0.916 0.000 2.641 225 F HA 0.686 5.208 4.527 -0.009 0.000 0.308 225 F C -1.399 173.928 175.800 -0.787 0.000 1.105 225 F CA -0.022 57.403 58.000 -0.958 0.000 0.964 225 F CB 1.980 39.956 39.000 -1.706 0.000 1.294 225 F HN 0.793 nan 8.300 nan 0.000 0.442 226 T N 2.665 116.595 114.554 -1.041 0.000 3.012 226 T HA 0.598 4.944 4.350 -0.007 0.000 0.330 226 T C -1.613 172.614 174.700 -0.789 0.000 1.321 226 T CA -0.809 60.903 62.100 -0.646 0.000 1.067 226 T CB 1.648 70.310 68.868 -0.343 0.000 1.235 226 T HN 0.785 nan 8.240 nan 0.000 0.479 227 S N 1.097 116.552 115.700 -0.408 0.000 2.541 227 S HA 0.859 5.325 4.470 -0.007 0.000 0.271 227 S C -1.222 173.353 174.600 -0.041 0.000 1.133 227 S CA -0.760 57.320 58.200 -0.199 0.000 0.876 227 S CB 2.213 65.353 63.200 -0.100 0.000 1.105 227 S HN 0.590 nan 8.310 nan 0.000 0.470 228 T N 2.474 117.042 114.554 0.023 0.000 2.921 228 T HA 0.634 4.980 4.350 -0.007 0.000 0.297 228 T C -1.567 173.183 174.700 0.082 0.000 1.013 228 T CA -0.484 61.640 62.100 0.039 0.000 0.990 228 T CB 1.312 70.186 68.868 0.011 0.000 1.023 228 T HN 0.793 nan 8.240 nan 0.000 0.447 229 L N 4.263 125.537 121.223 0.085 0.000 2.372 229 L HA 0.652 4.988 4.340 -0.007 0.000 0.274 229 L C -1.056 175.860 176.870 0.078 0.000 0.988 229 L CA -0.610 54.292 54.840 0.104 0.000 0.833 229 L CB 0.801 42.932 42.059 0.121 0.000 1.236 229 L HN 0.660 nan 8.230 nan 0.000 0.410 230 I N 4.270 124.884 120.570 0.073 0.000 2.471 230 I HA 0.188 4.353 4.170 -0.007 0.000 0.286 230 I C 0.457 176.612 176.117 0.062 0.000 1.079 230 I CA 0.186 61.519 61.300 0.056 0.000 1.398 230 I CB 1.089 39.117 38.000 0.046 0.000 1.403 230 I HN 0.752 nan 8.210 nan 0.000 0.530 231 T N 0.710 115.295 114.554 0.051 0.000 3.255 231 T HA 0.277 4.623 4.350 -0.007 0.000 0.243 231 T C 0.041 174.766 174.700 0.042 0.000 1.057 231 T CA -0.663 61.468 62.100 0.052 0.000 1.121 231 T CB -0.209 68.687 68.868 0.048 0.000 1.104 231 T HN 0.719 nan 8.240 nan 0.000 0.571 232 T N 0.000 114.578 114.554 0.041 0.000 3.816 232 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 232 T CA 0.000 62.120 62.100 0.032 0.000 1.349 232 T CB 0.000 68.883 68.868 0.025 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658