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 1rit_1_C 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 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.021 19.000 0.036 0.000 0.831 2 E N 0.882 121.113 120.200 0.052 0.000 2.101 2 E HA 0.535 4.886 4.350 0.003 0.000 0.260 2 E C -1.055 175.588 176.600 0.071 0.000 0.897 2 E CA -0.137 56.298 56.400 0.058 0.000 0.744 2 E CB 0.945 30.683 29.700 0.064 0.000 1.140 2 E HN 0.552 nan 8.360 nan 0.000 0.419 3 T N 2.857 117.447 114.554 0.060 0.000 2.794 3 T HA 0.383 4.735 4.350 0.003 0.000 0.280 3 T C -0.524 174.225 174.700 0.081 0.000 0.987 3 T CA -0.503 61.634 62.100 0.061 0.000 0.993 3 T CB 1.429 70.314 68.868 0.028 0.000 0.939 3 T HN 0.168 nan 8.240 nan 0.000 0.449 4 V N 3.262 123.247 119.914 0.117 0.000 2.495 4 V HA 0.843 4.965 4.120 0.003 0.000 0.298 4 V C -0.150 176.018 176.094 0.123 0.000 1.031 4 V CA -0.732 61.670 62.300 0.171 0.000 0.871 4 V CB 1.558 33.549 31.823 0.280 0.000 0.988 4 V HN 1.039 nan 8.190 nan 0.000 0.432 5 S N 4.856 120.595 115.700 0.066 0.000 2.535 5 S HA 0.917 5.389 4.470 0.003 0.000 0.272 5 S C -1.191 173.336 174.600 -0.122 0.000 1.149 5 S CA -0.673 57.452 58.200 -0.124 0.000 0.888 5 S CB 2.060 65.171 63.200 -0.149 0.000 1.110 5 S HN 1.184 nan 8.310 nan 0.000 0.463 6 F N -0.081 119.678 119.950 -0.319 0.000 2.711 6 F HA 0.876 5.405 4.527 0.002 0.000 0.313 6 F C -1.181 174.269 175.800 -0.584 0.000 1.141 6 F CA -0.927 56.760 58.000 -0.522 0.000 0.941 6 F CB 1.194 39.708 39.000 -0.811 0.000 1.349 6 F HN 0.764 nan 8.300 nan 0.000 0.464 7 N N 0.311 118.736 118.700 -0.457 0.000 2.503 7 N HA 0.542 5.284 4.740 0.003 0.000 0.287 7 N C -2.428 172.821 175.510 -0.435 0.000 1.096 7 N CA -0.425 52.399 53.050 -0.377 0.000 0.936 7 N CB 1.290 39.641 38.487 -0.226 0.000 1.570 7 N HN 0.613 nan 8.380 nan 0.000 0.504 8 F N 2.488 122.471 119.950 0.056 0.000 2.382 8 F HA 0.462 4.991 4.527 0.003 0.000 0.361 8 F C 1.240 176.918 175.800 -0.203 0.000 1.109 8 F CA -0.860 57.089 58.000 -0.086 0.000 1.031 8 F CB 1.427 40.381 39.000 -0.076 0.000 1.234 8 F HN 0.477 nan 8.300 nan 0.000 0.445 9 N N 0.950 119.630 118.700 -0.034 0.000 2.422 9 N HA -0.008 4.734 4.740 0.003 0.000 0.181 9 N C 0.128 175.547 175.510 -0.151 0.000 1.080 9 N CA 0.451 53.466 53.050 -0.058 0.000 0.893 9 N CB 0.504 38.975 38.487 -0.027 0.000 0.973 9 N HN 0.594 nan 8.380 nan 0.000 0.456 10 S N -0.963 114.566 115.700 -0.286 0.000 2.595 10 S HA 0.626 5.097 4.470 0.003 0.000 0.270 10 S C -1.428 172.892 174.600 -0.466 0.000 1.145 10 S CA -0.877 57.123 58.200 -0.334 0.000 0.825 10 S CB 0.870 64.025 63.200 -0.075 0.000 1.107 10 S HN -0.081 nan 8.310 nan 0.000 0.461 11 F N 0.993 121.026 119.950 0.139 0.000 2.639 11 F HA 0.891 5.420 4.527 0.002 0.000 0.339 11 F C 0.429 176.298 175.800 0.115 0.000 1.071 11 F CA -0.228 57.842 58.000 0.117 0.000 0.994 11 F CB 2.215 41.270 39.000 0.090 0.000 1.341 11 F HN 0.983 nan 8.300 nan 0.000 0.498 12 S N -1.311 114.597 115.700 0.347 0.000 2.543 12 S HA 0.265 4.737 4.470 0.003 0.000 0.273 12 S C -0.698 174.004 174.600 0.169 0.000 1.152 12 S CA -0.987 57.329 58.200 0.194 0.000 0.910 12 S CB 1.371 64.656 63.200 0.142 0.000 1.105 12 S HN 0.770 nan 8.310 nan 0.000 0.465 13 E N 1.000 121.188 120.200 -0.020 0.000 2.335 13 E HA 0.220 4.572 4.350 0.003 0.000 0.191 13 E C 0.774 177.288 176.600 -0.143 0.000 1.150 13 E CA 0.090 56.314 56.400 -0.293 0.000 1.001 13 E CB -0.618 28.770 29.700 -0.519 0.000 1.127 13 E HN 0.837 nan 8.360 nan 0.000 0.462 14 G N 1.007 109.821 108.800 0.023 0.000 3.651 14 G HA2 -0.040 3.921 3.960 0.003 0.000 0.267 14 G HA3 -0.040 3.921 3.960 0.003 0.000 0.267 14 G C -0.199 174.759 174.900 0.096 0.000 1.009 14 G CA -0.577 44.547 45.100 0.039 0.000 0.866 14 G HN 0.271 nan 8.290 nan 0.000 0.488 15 N N 1.697 120.495 118.700 0.163 0.000 2.411 15 N HA 0.186 4.928 4.740 0.003 0.000 0.259 15 N C -0.735 174.864 175.510 0.149 0.000 1.103 15 N CA -1.588 51.564 53.050 0.170 0.000 0.954 15 N CB 1.989 40.611 38.487 0.224 0.000 1.085 15 N HN -0.104 nan 8.380 nan 0.000 0.485 16 P HA -0.179 nan 4.420 nan 0.000 0.218 16 P C 0.753 178.053 177.300 -0.000 0.000 1.146 16 P CA 0.940 64.067 63.100 0.045 0.000 0.813 16 P CB 0.164 31.878 31.700 0.023 0.000 0.778 17 A N -0.738 122.101 122.820 0.032 0.000 2.172 17 A HA 0.025 4.347 4.320 0.003 0.000 0.216 17 A C 1.228 178.762 177.584 -0.084 0.000 1.154 17 A CA 0.735 52.759 52.037 -0.022 0.000 0.701 17 A CB -0.519 18.615 19.000 0.224 0.000 0.789 17 A HN 0.105 nan 8.150 nan 0.000 0.465 18 I N 0.232 120.750 120.570 -0.087 0.000 2.474 18 I HA 0.248 4.420 4.170 0.003 0.000 0.294 18 I C -0.754 175.159 176.117 -0.339 0.000 1.005 18 I CA -0.857 60.268 61.300 -0.292 0.000 1.113 18 I CB 1.128 38.832 38.000 -0.494 0.000 1.289 18 I HN 0.178 nan 8.210 nan 0.000 0.436 19 N N 5.567 124.024 118.700 -0.406 0.000 2.408 19 N HA 0.516 5.258 4.740 0.003 0.000 0.280 19 N C -1.358 173.905 175.510 -0.411 0.000 1.002 19 N CA -0.439 52.459 53.050 -0.253 0.000 0.907 19 N CB 1.396 39.787 38.487 -0.160 0.000 1.161 19 N HN 0.242 nan 8.380 nan 0.000 0.488 20 F N 1.424 121.336 119.950 -0.063 0.000 2.436 20 F HA 0.375 4.903 4.527 0.003 0.000 0.340 20 F C 0.439 176.210 175.800 -0.048 0.000 1.113 20 F CA -0.609 57.355 58.000 -0.061 0.000 1.022 20 F CB 1.344 40.307 39.000 -0.061 0.000 1.128 20 F HN 0.183 nan 8.300 nan 0.000 0.466 21 Q N 1.624 121.480 119.800 0.094 0.000 2.372 21 Q HA 0.667 5.009 4.340 0.003 0.000 0.273 21 Q C 0.114 176.132 176.000 0.030 0.000 1.078 21 Q CA -0.935 54.894 55.803 0.044 0.000 0.806 21 Q CB 2.748 31.490 28.738 0.006 0.000 1.332 21 Q HN 0.960 nan 8.270 nan 0.000 0.435 22 G N 1.800 110.607 108.800 0.011 0.000 2.693 22 G HA2 -0.241 3.720 3.960 0.003 0.000 0.226 22 G HA3 -0.241 3.720 3.960 0.003 0.000 0.226 22 G C -0.318 174.585 174.900 0.004 0.000 1.354 22 G CA -0.259 44.837 45.100 -0.006 0.000 0.873 22 G HN 0.770 nan 8.290 nan 0.000 0.562 23 D N 0.136 120.530 120.400 -0.010 0.000 2.389 23 D HA 0.100 4.741 4.640 0.003 0.000 0.250 23 D C 1.623 177.927 176.300 0.005 0.000 1.136 23 D CA 0.763 54.758 54.000 -0.009 0.000 0.945 23 D CB -0.376 40.413 40.800 -0.018 0.000 0.890 23 D HN 0.493 nan 8.370 nan 0.000 0.525 24 V N 0.487 120.421 119.914 0.033 0.000 3.032 24 V HA 0.141 4.263 4.120 0.003 0.000 0.307 24 V C 0.918 177.035 176.094 0.039 0.000 1.097 24 V CA 0.398 62.743 62.300 0.074 0.000 1.191 24 V CB 1.093 33.034 31.823 0.197 0.000 0.964 24 V HN 0.244 nan 8.190 nan 0.000 0.494 25 T N 2.554 117.130 114.554 0.038 0.000 3.087 25 T HA 0.432 4.784 4.350 0.003 0.000 0.351 25 T C -1.398 173.307 174.700 0.009 0.000 1.520 25 T CA -0.495 61.591 62.100 -0.024 0.000 1.111 25 T CB 1.426 70.278 68.868 -0.026 0.000 1.353 25 T HN 0.410 nan 8.240 nan 0.000 0.481 26 V N 5.847 125.746 119.914 -0.025 0.000 2.394 26 V HA 0.481 4.603 4.120 0.003 0.000 0.282 26 V C 0.654 176.770 176.094 0.037 0.000 1.031 26 V CA -0.756 61.569 62.300 0.042 0.000 0.881 26 V CB 1.106 32.961 31.823 0.052 0.000 0.982 26 V HN 0.815 nan 8.190 nan 0.000 0.451 27 L N 3.468 124.730 121.223 0.065 0.000 2.475 27 L HA 0.216 4.558 4.340 0.003 0.000 0.253 27 L C 1.881 178.783 176.870 0.053 0.000 1.198 27 L CA 0.040 54.910 54.840 0.051 0.000 0.814 27 L CB 0.991 43.084 42.059 0.057 0.000 1.134 27 L HN 0.848 nan 8.230 nan 0.000 0.478 28 S N -0.274 115.449 115.700 0.038 0.000 2.447 28 S HA -0.146 4.326 4.470 0.003 0.000 0.233 28 S C 1.121 175.746 174.600 0.043 0.000 1.006 28 S CA 1.062 59.283 58.200 0.035 0.000 0.957 28 S CB -0.562 62.652 63.200 0.025 0.000 0.773 28 S HN 0.851 nan 8.310 nan 0.000 0.507 29 N N 0.982 119.712 118.700 0.050 0.000 2.336 29 N HA 0.288 5.030 4.740 0.003 0.000 0.189 29 N C 1.215 176.765 175.510 0.067 0.000 1.113 29 N CA 0.610 53.690 53.050 0.051 0.000 0.858 29 N CB -0.360 38.156 38.487 0.048 0.000 0.970 29 N HN 0.581 nan 8.380 nan 0.000 0.471 30 G N -0.705 108.150 108.800 0.092 0.000 2.176 30 G HA2 -0.278 3.684 3.960 0.003 0.000 0.232 30 G HA3 -0.278 3.684 3.960 0.003 0.000 0.232 30 G C -0.413 174.617 174.900 0.216 0.000 0.986 30 G CA -0.131 45.045 45.100 0.127 0.000 0.643 30 G HN 0.528 nan 8.290 nan 0.000 0.522 31 N N -0.351 118.464 118.700 0.192 0.000 2.483 31 N HA 0.609 5.351 4.740 0.003 0.000 0.269 31 N C -0.221 175.434 175.510 0.242 0.000 1.209 31 N CA -0.392 52.803 53.050 0.241 0.000 0.969 31 N CB 1.018 39.594 38.487 0.149 0.000 1.173 31 N HN 0.163 nan 8.380 nan 0.000 0.475 32 I N 1.392 122.088 120.570 0.209 0.000 2.362 32 I HA 0.085 4.257 4.170 0.003 0.000 0.289 32 I C -0.228 175.921 176.117 0.054 0.000 0.994 32 I CA -0.362 60.992 61.300 0.090 0.000 1.158 32 I CB 1.576 39.518 38.000 -0.098 0.000 1.315 32 I HN 0.439 nan 8.210 nan 0.000 0.451 33 Q N 6.456 126.290 119.800 0.056 0.000 2.421 33 Q HA 0.309 4.651 4.340 0.003 0.000 0.242 33 Q C 0.359 176.384 176.000 0.041 0.000 1.024 33 Q CA -0.351 55.481 55.803 0.047 0.000 0.891 33 Q CB 1.048 29.808 28.738 0.038 0.000 1.222 33 Q HN 0.753 nan 8.270 nan 0.000 0.483 34 L N 2.024 123.268 121.223 0.036 0.000 2.042 34 L HA -0.082 4.260 4.340 0.003 0.000 0.210 34 L C 1.222 178.097 176.870 0.009 0.000 1.076 34 L CA 1.404 56.247 54.840 0.005 0.000 0.749 34 L CB -0.461 41.565 42.059 -0.054 0.000 0.893 34 L HN 0.674 nan 8.230 nan 0.000 0.432 35 T N -3.746 110.843 114.554 0.057 0.000 2.932 35 T HA 0.252 4.604 4.350 0.003 0.000 0.289 35 T C -0.203 174.507 174.700 0.018 0.000 1.039 35 T CA -0.838 61.284 62.100 0.038 0.000 1.024 35 T CB 2.146 71.064 68.868 0.084 0.000 1.090 35 T HN -0.060 nan 8.240 nan 0.000 0.496 36 N N 1.636 120.328 118.700 -0.012 0.000 2.408 36 N HA 0.121 4.863 4.740 0.003 0.000 0.257 36 N C 0.795 176.267 175.510 -0.063 0.000 1.064 36 N CA -0.524 52.507 53.050 -0.032 0.000 0.952 36 N CB 0.910 39.377 38.487 -0.033 0.000 1.093 36 N HN 0.487 nan 8.380 nan 0.000 0.490 37 L N 3.692 124.866 121.223 -0.081 0.000 2.042 37 L HA -0.181 4.161 4.340 0.003 0.000 0.210 37 L C 0.794 177.535 176.870 -0.214 0.000 1.076 37 L CA 1.663 56.412 54.840 -0.151 0.000 0.749 37 L CB -0.816 41.166 42.059 -0.128 0.000 0.893 37 L HN 0.713 nan 8.230 nan 0.000 0.432 38 N N -1.097 117.525 118.700 -0.130 0.000 2.839 38 N HA 0.212 4.954 4.740 0.003 0.000 0.314 38 N C -0.334 175.139 175.510 -0.062 0.000 1.449 38 N CA -0.205 52.783 53.050 -0.104 0.000 1.050 38 N CB 0.259 38.719 38.487 -0.044 0.000 1.364 38 N HN 0.127 nan 8.380 nan 0.000 0.512 39 K N 0.197 120.553 120.400 -0.075 0.000 2.427 39 K HA 0.427 4.749 4.320 0.003 0.000 0.252 39 K C -1.250 175.324 176.600 -0.042 0.000 0.931 39 K CA -0.848 55.413 56.287 -0.044 0.000 0.793 39 K CB 2.018 34.495 32.500 -0.039 0.000 1.211 39 K HN -0.025 nan 8.250 nan 0.000 0.426 40 V N 4.553 124.455 119.914 -0.020 0.000 2.530 40 V HA 0.117 4.238 4.120 0.003 0.000 0.282 40 V C 0.315 176.398 176.094 -0.019 0.000 1.048 40 V CA -0.171 62.123 62.300 -0.011 0.000 0.997 40 V CB 0.667 32.493 31.823 0.005 0.000 0.987 40 V HN 1.065 nan 8.190 nan 0.000 0.477 41 N N 1.930 120.617 118.700 -0.022 0.000 2.738 41 N HA -0.170 4.572 4.740 0.003 0.000 0.249 41 N C 0.297 175.784 175.510 -0.037 0.000 1.047 41 N CA 0.480 53.513 53.050 -0.028 0.000 0.707 41 N CB -0.305 38.169 38.487 -0.022 0.000 0.937 41 N HN 0.731 nan 8.380 nan 0.000 0.545 42 S N 0.244 115.920 115.700 -0.040 0.000 2.562 42 S HA 0.407 4.878 4.470 0.003 0.000 0.281 42 S C 0.036 174.602 174.600 -0.058 0.000 1.333 42 S CA -0.119 58.056 58.200 -0.043 0.000 1.052 42 S CB 0.935 64.113 63.200 -0.037 0.000 0.884 42 S HN 0.191 nan 8.310 nan 0.000 0.506 43 V N 3.572 123.449 119.914 -0.062 0.000 2.655 43 V HA 0.671 4.793 4.120 0.003 0.000 0.301 43 V C 0.349 176.398 176.094 -0.074 0.000 1.082 43 V CA -0.445 61.802 62.300 -0.089 0.000 0.899 43 V CB 1.699 33.463 31.823 -0.099 0.000 1.014 43 V HN 1.025 nan 8.190 nan 0.000 0.429 44 G N 4.111 112.859 108.800 -0.087 0.000 2.524 44 G HA2 0.858 4.820 3.960 0.003 0.000 0.310 44 G HA3 0.858 4.820 3.960 0.003 0.000 0.310 44 G C -1.151 173.709 174.900 -0.067 0.000 1.279 44 G CA -0.793 44.276 45.100 -0.052 0.000 0.974 44 G HN 0.574 nan 8.290 nan 0.000 0.484 45 R N -0.024 120.457 120.500 -0.030 0.000 2.668 45 R HA 0.698 5.040 4.340 0.003 0.000 0.272 45 R C -1.988 174.293 176.300 -0.032 0.000 1.019 45 R CA -0.890 55.205 56.100 -0.009 0.000 0.894 45 R CB 2.772 33.075 30.300 0.004 0.000 1.228 45 R HN 0.435 nan 8.270 nan 0.000 0.460 46 V N 4.104 123.984 119.914 -0.057 0.000 2.733 46 V HA 0.574 4.696 4.120 0.003 0.000 0.306 46 V C -1.491 174.463 176.094 -0.233 0.000 1.084 46 V CA -0.624 61.533 62.300 -0.238 0.000 0.905 46 V CB 1.995 33.615 31.823 -0.338 0.000 1.010 46 V HN 0.557 nan 8.190 nan 0.000 0.424 47 L N 5.632 126.699 121.223 -0.260 0.000 2.388 47 L HA 0.535 4.876 4.340 0.003 0.000 0.264 47 L C -1.118 175.697 176.870 -0.091 0.000 0.998 47 L CA -0.975 53.748 54.840 -0.194 0.000 0.817 47 L CB 2.055 43.991 42.059 -0.206 0.000 1.338 47 L HN 0.674 nan 8.230 nan 0.000 0.414 48 Y N 1.635 121.874 120.300 -0.101 0.000 2.569 48 Y HA 0.181 4.733 4.550 0.003 0.000 0.332 48 Y C 1.119 176.905 175.900 -0.189 0.000 1.120 48 Y CA 0.019 57.998 58.100 -0.200 0.000 1.416 48 Y CB 1.340 39.585 38.460 -0.359 0.000 1.210 48 Y HN 0.749 nan 8.280 nan 0.000 0.528 49 A N 6.711 129.253 122.820 -0.464 0.000 1.903 49 A HA -0.237 4.085 4.320 0.003 0.000 0.219 49 A C 1.402 178.705 177.584 -0.469 0.000 1.191 49 A CA 1.585 53.375 52.037 -0.412 0.000 0.638 49 A CB -0.604 18.194 19.000 -0.337 0.000 0.823 49 A HN 0.820 nan 8.150 nan 0.000 0.451 50 M N 0.693 119.799 119.600 -0.823 0.000 2.200 50 M HA 0.281 4.763 4.480 0.003 0.000 0.355 50 M C -2.663 173.490 176.300 -0.245 0.000 1.283 50 M CA -2.069 52.923 55.300 -0.513 0.000 1.124 50 M CB 1.006 33.289 32.600 -0.529 0.000 1.625 50 M HN -0.061 nan 8.290 nan 0.000 0.463 51 P HA 0.171 nan 4.420 nan 0.000 0.282 51 P C -1.312 176.011 177.300 0.040 0.000 1.262 51 P CA -0.375 62.704 63.100 -0.035 0.000 0.773 51 P CB 0.777 32.438 31.700 -0.064 0.000 0.879 52 V N 4.849 124.833 119.914 0.116 0.000 2.383 52 V HA 0.289 4.410 4.120 0.003 0.000 0.275 52 V C 0.899 177.075 176.094 0.137 0.000 1.036 52 V CA -0.605 61.803 62.300 0.180 0.000 0.889 52 V CB 0.812 32.826 31.823 0.317 0.000 0.985 52 V HN 0.464 nan 8.190 nan 0.000 0.459 53 R N 4.984 125.542 120.500 0.096 0.000 2.351 53 R HA 0.214 4.556 4.340 0.003 0.000 0.321 53 R C 1.125 177.498 176.300 0.120 0.000 1.182 53 R CA -0.161 55.963 56.100 0.040 0.000 1.011 53 R CB 0.116 30.414 30.300 -0.003 0.000 1.048 53 R HN 0.889 nan 8.270 nan 0.000 0.490 54 I N 2.523 123.193 120.570 0.166 0.000 2.876 54 I HA 0.197 4.369 4.170 0.003 0.000 0.264 54 I C 0.116 176.463 176.117 0.384 0.000 1.204 54 I CA -0.170 61.310 61.300 0.300 0.000 1.485 54 I CB -0.097 38.101 38.000 0.330 0.000 1.103 54 I HN 0.392 nan 8.210 nan 0.000 0.446 55 W N 0.691 122.047 121.300 0.094 0.000 3.137 55 W HA 0.635 5.296 4.660 0.003 0.000 0.324 55 W C -1.577 174.980 176.519 0.064 0.000 1.253 55 W CA -1.387 56.010 57.345 0.086 0.000 1.183 55 W CB 0.832 30.340 29.460 0.080 0.000 1.424 55 W HN -0.224 nan 8.180 nan 0.000 0.566 56 S N 1.309 117.133 115.700 0.207 0.000 2.474 56 S HA 0.294 4.766 4.470 0.003 0.000 0.321 56 S C 1.072 175.749 174.600 0.128 0.000 1.080 56 S CA 0.147 58.357 58.200 0.016 0.000 1.106 56 S CB 1.044 64.281 63.200 0.062 0.000 0.984 56 S HN 0.527 nan 8.310 nan 0.000 0.464 57 S N 4.514 120.148 115.700 -0.110 0.000 2.469 57 S HA -0.048 4.424 4.470 0.003 0.000 0.238 57 S C 1.748 176.416 174.600 0.113 0.000 0.998 57 S CA 0.705 58.961 58.200 0.095 0.000 0.957 57 S CB -0.461 62.695 63.200 -0.073 0.000 0.764 57 S HN 0.830 nan 8.310 nan 0.000 0.514 58 A N 2.788 125.641 122.820 0.055 0.000 1.832 58 A HA 0.024 4.346 4.320 0.003 0.000 0.214 58 A C 2.610 180.241 177.584 0.078 0.000 1.242 58 A CA 1.920 53.989 52.037 0.052 0.000 0.603 58 A CB -1.670 17.345 19.000 0.024 0.000 0.902 58 A HN 0.664 nan 8.150 nan 0.000 0.455 59 T N -3.820 110.784 114.554 0.084 0.000 2.904 59 T HA 0.309 4.661 4.350 0.003 0.000 0.267 59 T C 1.527 176.296 174.700 0.114 0.000 1.059 59 T CA 1.616 63.769 62.100 0.088 0.000 1.137 59 T CB -0.373 68.545 68.868 0.083 0.000 0.879 59 T HN 1.969 nan 8.240 nan 0.000 0.467 60 G N 1.215 110.117 108.800 0.170 0.000 2.141 60 G HA2 -0.222 3.739 3.960 0.003 0.000 0.231 60 G HA3 -0.222 3.739 3.960 0.003 0.000 0.231 60 G C -0.149 174.858 174.900 0.179 0.000 0.984 60 G CA -0.039 45.172 45.100 0.185 0.000 0.660 60 G HN 0.716 nan 8.290 nan 0.000 0.525 61 N N -0.796 118.019 118.700 0.192 0.000 2.493 61 N HA 0.574 5.315 4.740 0.003 0.000 0.275 61 N C -0.300 175.366 175.510 0.260 0.000 1.186 61 N CA -0.242 52.917 53.050 0.181 0.000 0.978 61 N CB 1.710 40.284 38.487 0.145 0.000 1.184 61 N HN 0.079 nan 8.380 nan 0.000 0.487 62 V N 0.712 120.768 119.914 0.237 0.000 2.735 62 V HA 0.591 4.713 4.120 0.003 0.000 0.310 62 V C -0.143 176.128 176.094 0.295 0.000 1.061 62 V CA -0.927 61.556 62.300 0.305 0.000 0.913 62 V CB 1.616 33.607 31.823 0.279 0.000 1.005 62 V HN 0.780 nan 8.190 nan 0.000 0.428 63 A N 2.595 125.621 122.820 0.343 0.000 2.304 63 A HA 0.773 5.095 4.320 0.003 0.000 0.271 63 A C 0.233 178.071 177.584 0.423 0.000 1.091 63 A CA -0.227 52.008 52.037 0.330 0.000 0.812 63 A CB 0.581 19.780 19.000 0.332 0.000 1.056 63 A HN 0.786 nan 8.150 nan 0.000 0.489 64 S N -0.060 115.826 115.700 0.309 0.000 2.501 64 S HA 0.772 5.244 4.470 0.003 0.000 0.301 64 S C -0.825 173.921 174.600 0.244 0.000 1.096 64 S CA -0.300 58.051 58.200 0.251 0.000 1.063 64 S CB 0.852 64.095 63.200 0.071 0.000 1.042 64 S HN 0.814 nan 8.310 nan 0.000 0.494 65 F N 0.879 120.900 119.950 0.119 0.000 2.613 65 F HA 0.860 5.389 4.527 0.003 0.000 0.310 65 F C -1.647 174.073 175.800 -0.132 0.000 1.085 65 F CA -1.449 56.472 58.000 -0.131 0.000 0.945 65 F CB 1.036 39.902 39.000 -0.224 0.000 1.298 65 F HN 0.405 nan 8.300 nan 0.000 0.455 66 L N 2.518 123.658 121.223 -0.138 0.000 2.406 66 L HA 0.797 5.138 4.340 0.003 0.000 0.272 66 L C -0.955 175.833 176.870 -0.136 0.000 0.980 66 L CA 0.159 54.925 54.840 -0.124 0.000 0.831 66 L CB 1.821 43.792 42.059 -0.147 0.000 1.253 66 L HN 1.067 nan 8.230 nan 0.000 0.406 67 T N 2.487 117.072 114.554 0.053 0.000 2.896 67 T HA 0.894 5.246 4.350 0.003 0.000 0.297 67 T C -1.345 173.430 174.700 0.125 0.000 1.108 67 T CA 0.123 62.295 62.100 0.119 0.000 1.004 67 T CB 1.413 70.536 68.868 0.426 0.000 1.159 67 T HN 0.953 nan 8.240 nan 0.000 0.499 68 S N 2.252 118.069 115.700 0.195 0.000 2.543 68 S HA 0.827 5.299 4.470 0.003 0.000 0.273 68 S C -1.229 173.511 174.600 0.233 0.000 1.152 68 S CA -0.895 57.313 58.200 0.014 0.000 0.910 68 S CB 1.018 64.190 63.200 -0.047 0.000 1.105 68 S HN 0.897 nan 8.310 nan 0.000 0.465 69 F N -0.611 119.441 119.950 0.170 0.000 2.692 69 F HA 0.946 5.474 4.527 0.002 0.000 0.320 69 F C -0.559 175.251 175.800 0.017 0.000 1.123 69 F CA -0.703 57.407 58.000 0.184 0.000 0.961 69 F CB 1.199 40.321 39.000 0.203 0.000 1.383 69 F HN 0.865 nan 8.300 nan 0.000 0.483 70 S N 0.714 116.558 115.700 0.240 0.000 2.540 70 S HA 0.877 5.348 4.470 0.003 0.000 0.275 70 S C -1.349 173.304 174.600 0.089 0.000 1.123 70 S CA -0.599 57.599 58.200 -0.003 0.000 0.907 70 S CB 1.876 65.056 63.200 -0.033 0.000 1.081 70 S HN 1.265 nan 8.310 nan 0.000 0.476 71 F N -0.598 119.359 119.950 0.012 0.000 2.692 71 F HA 0.892 5.420 4.527 0.002 0.000 0.320 71 F C -0.761 175.049 175.800 0.016 0.000 1.123 71 F CA -1.052 56.932 58.000 -0.026 0.000 0.961 71 F CB 1.209 40.140 39.000 -0.116 0.000 1.383 71 F HN 0.790 nan 8.300 nan 0.000 0.483 72 E N 1.532 121.974 120.200 0.405 0.000 2.290 72 E HA 0.526 4.878 4.350 0.003 0.000 0.274 72 E C -1.944 174.815 176.600 0.264 0.000 0.889 72 E CA -0.870 55.698 56.400 0.280 0.000 0.760 72 E CB 2.047 31.826 29.700 0.132 0.000 1.206 72 E HN 0.806 nan 8.360 nan 0.000 0.419 73 M N 3.472 123.218 119.600 0.244 0.000 2.321 73 M HA 0.448 4.930 4.480 0.003 0.000 0.315 73 M C -0.718 175.617 176.300 0.060 0.000 1.052 73 M CA -0.698 54.673 55.300 0.119 0.000 0.936 73 M CB 2.295 35.002 32.600 0.178 0.000 1.639 73 M HN 0.255 nan 8.290 nan 0.000 0.433 74 K N 1.354 121.747 120.400 -0.011 0.000 2.426 74 K HA 0.390 4.712 4.320 0.003 0.000 0.251 74 K C -1.557 175.029 176.600 -0.024 0.000 0.941 74 K CA -0.755 55.530 56.287 -0.004 0.000 0.808 74 K CB 1.934 34.435 32.500 0.001 0.000 1.265 74 K HN 0.530 nan 8.250 nan 0.000 0.432 75 D N 3.096 123.498 120.400 0.002 0.000 2.302 75 D HA 0.250 4.891 4.640 0.003 0.000 0.248 75 D C -0.048 176.265 176.300 0.022 0.000 1.094 75 D CA -0.041 53.967 54.000 0.014 0.000 0.897 75 D CB 0.783 41.602 40.800 0.030 0.000 1.200 75 D HN 0.435 nan 8.370 nan 0.000 0.429 76 I N -1.917 118.679 120.570 0.043 0.000 2.474 76 I HA 0.473 4.645 4.170 0.003 0.000 0.294 76 I C -0.309 175.889 176.117 0.135 0.000 1.005 76 I CA -1.298 60.044 61.300 0.070 0.000 1.113 76 I CB 1.471 39.496 38.000 0.041 0.000 1.289 76 I HN -0.150 nan 8.210 nan 0.000 0.436 77 K N 3.522 123.990 120.400 0.114 0.000 2.494 77 K HA 0.025 4.346 4.320 0.003 0.000 0.273 77 K C 0.248 176.911 176.600 0.105 0.000 0.970 77 K CA 0.400 56.742 56.287 0.092 0.000 0.963 77 K CB -0.105 32.430 32.500 0.058 0.000 0.913 77 K HN 0.764 nan 8.250 nan 0.000 0.502 78 D N -0.424 119.972 120.400 -0.006 0.000 3.039 78 D HA -0.238 4.404 4.640 0.003 0.000 0.222 78 D C -0.892 175.208 176.300 -0.333 0.000 1.179 78 D CA 1.385 55.284 54.000 -0.169 0.000 0.880 78 D CB -1.118 39.522 40.800 -0.268 0.000 1.115 78 D HN 0.451 nan 8.370 nan 0.000 0.416 79 Y N 0.028 120.334 120.300 0.010 0.000 2.386 79 Y HA 0.299 4.850 4.550 0.002 0.000 0.334 79 Y C 0.139 176.051 175.900 0.020 0.000 1.002 79 Y CA -1.192 56.914 58.100 0.010 0.000 1.068 79 Y CB 1.369 39.830 38.460 0.002 0.000 1.203 79 Y HN -0.348 nan 8.280 nan 0.000 0.443 80 D N 5.574 126.084 120.400 0.184 0.000 2.531 80 D HA 0.061 4.703 4.640 0.003 0.000 0.239 80 D C -2.503 173.884 176.300 0.144 0.000 1.144 80 D CA -0.529 53.561 54.000 0.150 0.000 0.869 80 D CB 0.622 41.507 40.800 0.141 0.000 1.160 80 D HN 0.124 nan 8.370 nan 0.000 0.484 81 P HA 0.268 nan 4.420 nan 0.000 0.268 81 P C -1.191 176.204 177.300 0.159 0.000 1.282 81 P CA 0.162 63.329 63.100 0.112 0.000 0.880 81 P CB 0.707 32.466 31.700 0.099 0.000 0.971 82 A N 3.184 126.082 122.820 0.129 0.000 2.601 82 A HA 0.455 4.777 4.320 0.003 0.000 0.291 82 A C -0.319 177.382 177.584 0.195 0.000 1.075 82 A CA -0.483 51.652 52.037 0.163 0.000 0.671 82 A CB 0.842 19.875 19.000 0.054 0.000 1.277 82 A HN 0.274 nan 8.150 nan 0.000 0.417 83 D N -0.454 120.066 120.400 0.200 0.000 2.388 83 D HA 0.446 5.088 4.640 0.003 0.000 0.208 83 D C 0.813 177.221 176.300 0.180 0.000 1.035 83 D CA 1.638 55.731 54.000 0.155 0.000 0.875 83 D CB 0.884 41.717 40.800 0.056 0.000 0.984 83 D HN 1.348 nan 8.370 nan 0.000 0.508 84 G N -0.334 108.579 108.800 0.188 0.000 2.346 84 G HA2 0.109 4.071 3.960 0.003 0.000 0.294 84 G HA3 0.109 4.071 3.960 0.003 0.000 0.294 84 G C -1.553 173.251 174.900 -0.159 0.000 1.294 84 G CA -0.966 44.206 45.100 0.120 0.000 0.962 84 G HN 0.022 nan 8.290 nan 0.000 0.508 85 I N 0.066 120.571 120.570 -0.108 0.000 2.892 85 I HA 0.791 4.963 4.170 0.003 0.000 0.306 85 I C -0.376 175.737 176.117 -0.006 0.000 1.078 85 I CA -1.119 60.065 61.300 -0.193 0.000 1.032 85 I CB 2.370 40.136 38.000 -0.390 0.000 1.229 85 I HN 0.676 nan 8.210 nan 0.000 0.435 86 I N 3.364 123.945 120.570 0.019 0.000 2.644 86 I HA 0.354 4.526 4.170 0.003 0.000 0.291 86 I C -1.703 174.572 176.117 0.263 0.000 1.180 86 I CA -0.607 60.777 61.300 0.141 0.000 1.040 86 I CB 2.128 40.090 38.000 -0.063 0.000 1.255 86 I HN 0.474 nan 8.210 nan 0.000 0.422 87 F N 9.937 130.020 119.950 0.221 0.000 2.404 87 F HA 0.567 5.096 4.527 0.003 0.000 0.358 87 F C -1.131 174.752 175.800 0.139 0.000 1.120 87 F CA -0.818 57.208 58.000 0.043 0.000 1.144 87 F CB 0.532 39.617 39.000 0.142 0.000 1.133 87 F HN 0.294 nan 8.300 nan 0.000 0.495 88 F N 5.799 125.300 119.950 -0.748 0.000 2.593 88 F HA 0.830 5.359 4.527 0.003 0.000 0.320 88 F C -1.658 173.705 175.800 -0.728 0.000 1.060 88 F CA -2.279 55.349 58.000 -0.620 0.000 0.940 88 F CB 0.956 39.727 39.000 -0.381 0.000 1.268 88 F HN 0.222 nan 8.300 nan 0.000 0.475 89 I N 2.345 122.609 120.570 -0.509 0.000 2.436 89 I HA 0.784 4.956 4.170 0.003 0.000 0.289 89 I C -0.478 175.431 176.117 -0.347 0.000 1.010 89 I CA -0.860 59.991 61.300 -0.748 0.000 1.098 89 I CB 1.494 39.024 38.000 -0.784 0.000 1.266 89 I HN 1.019 nan 8.210 nan 0.000 0.434 90 A N 6.908 129.501 122.820 -0.379 0.000 2.593 90 A HA 0.879 5.201 4.320 0.003 0.000 0.290 90 A C -2.951 174.486 177.584 -0.245 0.000 1.126 90 A CA -1.732 50.191 52.037 -0.190 0.000 0.695 90 A CB 1.586 20.609 19.000 0.039 0.000 1.290 90 A HN 0.365 nan 8.150 nan 0.000 0.414 91 P HA 0.048 nan 4.420 nan 0.000 0.267 91 P C 0.535 177.747 177.300 -0.147 0.000 1.201 91 P CA 0.362 63.337 63.100 -0.209 0.000 0.775 91 P CB 0.396 31.955 31.700 -0.236 0.000 0.854 92 E N 1.381 121.508 120.200 -0.122 0.000 2.331 92 E HA -0.241 4.111 4.350 0.003 0.000 0.199 92 E C 0.159 176.709 176.600 -0.083 0.000 1.008 92 E CA 1.554 57.892 56.400 -0.105 0.000 0.843 92 E CB -0.673 28.972 29.700 -0.091 0.000 0.761 92 E HN 0.532 nan 8.360 nan 0.000 0.507 93 D N 0.363 120.722 120.400 -0.069 0.000 2.388 93 D HA -0.011 4.631 4.640 0.003 0.000 0.221 93 D C 0.116 176.395 176.300 -0.035 0.000 1.133 93 D CA -0.282 53.689 54.000 -0.048 0.000 0.831 93 D CB 0.450 41.228 40.800 -0.035 0.000 0.962 93 D HN -0.059 nan 8.370 nan 0.000 0.502 94 T N 0.542 115.073 114.554 -0.038 0.000 2.908 94 T HA 0.027 4.379 4.350 0.003 0.000 0.301 94 T C -0.328 174.373 174.700 0.001 0.000 1.019 94 T CA 0.156 62.253 62.100 -0.005 0.000 1.152 94 T CB 0.366 69.256 68.868 0.036 0.000 0.966 94 T HN 0.090 nan 8.240 nan 0.000 0.540 95 Q N 3.298 123.096 119.800 -0.003 0.000 2.496 95 Q HA 0.461 4.803 4.340 0.003 0.000 0.286 95 Q C -0.082 175.895 176.000 -0.039 0.000 1.103 95 Q CA -0.860 54.933 55.803 -0.016 0.000 0.813 95 Q CB 1.899 30.628 28.738 -0.016 0.000 1.444 95 Q HN 0.713 nan 8.270 nan 0.000 0.443 96 I N 3.042 123.582 120.570 -0.050 0.000 2.517 96 I HA 0.059 4.231 4.170 0.003 0.000 0.285 96 I C -1.849 174.230 176.117 -0.064 0.000 1.106 96 I CA -1.392 59.859 61.300 -0.081 0.000 1.402 96 I CB 0.225 38.181 38.000 -0.073 0.000 1.399 96 I HN 0.144 nan 8.210 nan 0.000 0.535 97 P HA -0.095 nan 4.420 nan 0.000 0.259 97 P C -0.272 177.007 177.300 -0.034 0.000 1.163 97 P CA 0.098 63.171 63.100 -0.045 0.000 0.760 97 P CB 0.397 32.065 31.700 -0.054 0.000 0.762 98 A N 4.387 127.195 122.820 -0.020 0.000 2.584 98 A HA 0.353 4.675 4.320 0.003 0.000 0.239 98 A C 1.432 179.007 177.584 -0.015 0.000 1.043 98 A CA 0.525 52.553 52.037 -0.015 0.000 0.756 98 A CB -0.957 18.038 19.000 -0.008 0.000 0.963 98 A HN 0.925 nan 8.150 nan 0.000 0.511 99 G N 2.078 110.869 108.800 -0.016 0.000 2.386 99 G HA2 -0.099 3.862 3.960 0.003 0.000 0.295 99 G HA3 -0.099 3.862 3.960 0.003 0.000 0.295 99 G C 0.358 175.249 174.900 -0.015 0.000 0.979 99 G CA 0.713 45.805 45.100 -0.013 0.000 1.193 99 G HN 1.931 nan 8.290 nan 0.000 0.508 100 S N 0.187 115.871 115.700 -0.027 0.000 2.416 100 S HA 0.401 4.872 4.470 0.003 0.000 0.287 100 S C 2.024 176.607 174.600 -0.029 0.000 1.139 100 S CA -0.286 57.894 58.200 -0.034 0.000 1.058 100 S CB 0.010 63.172 63.200 -0.062 0.000 0.967 100 S HN 1.027 nan 8.310 nan 0.000 0.495 101 I N 3.198 123.761 120.570 -0.011 0.000 2.761 101 I HA 0.104 4.276 4.170 0.003 0.000 0.266 101 I C 1.433 177.540 176.117 -0.017 0.000 1.239 101 I CA 0.669 61.966 61.300 -0.004 0.000 1.451 101 I CB -1.659 36.353 38.000 0.020 0.000 1.096 101 I HN 0.850 nan 8.210 nan 0.000 0.465 102 G N 1.187 109.964 108.800 -0.038 0.000 2.523 102 G HA2 -0.217 3.745 3.960 0.003 0.000 0.271 102 G HA3 -0.217 3.745 3.960 0.003 0.000 0.271 102 G C 0.747 175.617 174.900 -0.049 0.000 1.146 102 G CA 0.464 45.528 45.100 -0.059 0.000 0.961 102 G HN 1.235 nan 8.290 nan 0.000 0.549 103 G N -0.225 108.548 108.800 -0.045 0.000 2.651 103 G HA2 0.042 4.003 3.960 0.003 0.000 0.387 103 G HA3 0.042 4.003 3.960 0.003 0.000 0.387 103 G C 2.160 177.054 174.900 -0.009 0.000 1.291 103 G CA 2.822 47.901 45.100 -0.035 0.000 0.958 103 G HN 2.490 nan 8.290 nan 0.000 0.549 104 G N -0.630 108.216 108.800 0.078 0.000 2.537 104 G HA2 0.035 3.997 3.960 0.003 0.000 0.220 104 G HA3 0.035 3.997 3.960 0.003 0.000 0.220 104 G C 1.781 176.647 174.900 -0.056 0.000 1.111 104 G CA 2.378 47.576 45.100 0.164 0.000 0.748 104 G HN 1.730 nan 8.290 nan 0.000 0.564 105 T N -1.777 112.719 114.554 -0.097 0.000 3.100 105 T HA 0.229 4.581 4.350 0.003 0.000 0.253 105 T C 1.623 176.160 174.700 -0.273 0.000 1.118 105 T CA 0.394 62.351 62.100 -0.238 0.000 1.058 105 T CB -0.144 68.641 68.868 -0.138 0.000 0.953 105 T HN 0.409 nan 8.240 nan 0.000 0.515 106 L N 0.201 121.291 121.223 -0.222 0.000 4.739 106 L HA -0.255 4.087 4.340 0.003 0.000 0.437 106 L C 1.419 178.078 176.870 -0.352 0.000 1.117 106 L CA 0.658 55.334 54.840 -0.272 0.000 0.970 106 L CB -2.263 39.620 42.059 -0.293 0.000 1.965 106 L HN 0.711 nan 8.230 nan 0.000 0.872 107 G N -0.658 107.951 108.800 -0.318 0.000 2.137 107 G HA2 -0.172 3.789 3.960 0.003 0.000 0.237 107 G HA3 -0.172 3.789 3.960 0.003 0.000 0.237 107 G C 0.352 174.964 174.900 -0.479 0.000 1.002 107 G CA 0.460 45.358 45.100 -0.336 0.000 0.702 107 G HN 1.205 nan 8.290 nan 0.000 0.515 108 V N -3.207 116.368 119.914 -0.564 0.000 3.440 108 V HA 0.735 4.857 4.120 0.003 0.000 0.301 108 V C 0.362 176.184 176.094 -0.454 0.000 1.555 108 V CA 1.042 62.901 62.300 -0.734 0.000 1.095 108 V CB 0.152 31.117 31.823 -1.429 0.000 0.936 108 V HN 1.687 nan 8.190 nan 0.000 0.452 109 S N 0.180 115.723 115.700 -0.262 0.000 2.618 109 S HA 0.748 5.220 4.470 0.003 0.000 0.277 109 S C -0.718 173.853 174.600 -0.047 0.000 1.138 109 S CA -0.038 58.126 58.200 -0.059 0.000 0.844 109 S CB 2.273 65.452 63.200 -0.035 0.000 1.127 109 S HN 0.537 nan 8.310 nan 0.000 0.474 110 D N 0.549 120.957 120.400 0.013 0.000 2.425 110 D HA 0.355 4.997 4.640 0.003 0.000 0.274 110 D C 1.196 177.536 176.300 0.066 0.000 1.242 110 D CA -0.236 53.780 54.000 0.028 0.000 1.060 110 D CB -0.773 40.050 40.800 0.039 0.000 1.112 110 D HN 0.425 nan 8.370 nan 0.000 0.561 111 T N -0.912 113.693 114.554 0.084 0.000 2.746 111 T HA -0.104 4.248 4.350 0.003 0.000 0.267 111 T C 1.113 175.952 174.700 0.232 0.000 1.039 111 T CA 1.048 63.228 62.100 0.134 0.000 1.142 111 T CB -0.177 68.738 68.868 0.079 0.000 0.866 111 T HN 0.378 nan 8.240 nan 0.000 0.444 112 K N 1.512 122.021 120.400 0.181 0.000 2.665 112 K HA 0.289 4.610 4.320 0.003 0.000 0.214 112 K C 1.163 177.956 176.600 0.320 0.000 1.032 112 K CA 0.176 56.598 56.287 0.225 0.000 1.198 112 K CB -0.815 31.755 32.500 0.116 0.000 0.941 112 K HN 0.393 nan 8.250 nan 0.000 0.491 113 G N 1.059 110.043 108.800 0.307 0.000 2.356 113 G HA2 -0.250 3.712 3.960 0.003 0.000 0.296 113 G HA3 -0.250 3.712 3.960 0.003 0.000 0.296 113 G C 0.128 175.050 174.900 0.038 0.000 1.022 113 G CA 0.509 45.593 45.100 -0.027 0.000 0.961 113 G HN 0.696 nan 8.290 nan 0.000 0.510 114 A N -1.219 121.647 122.820 0.075 0.000 2.386 114 A HA 1.160 5.482 4.320 0.003 0.000 0.308 114 A C 0.600 178.260 177.584 0.127 0.000 1.128 114 A CA 0.050 52.131 52.037 0.072 0.000 0.789 114 A CB 2.061 21.082 19.000 0.035 0.000 1.325 114 A HN 2.205 nan 8.150 nan 0.000 0.437 115 G N -1.206 107.659 108.800 0.109 0.000 2.320 115 G HA2 0.418 4.380 3.960 0.003 0.000 0.296 115 G HA3 0.418 4.380 3.960 0.003 0.000 0.296 115 G C -1.592 173.384 174.900 0.128 0.000 1.306 115 G CA -0.651 44.566 45.100 0.194 0.000 0.836 115 G HN 1.056 nan 8.290 nan 0.000 0.517 116 H N -0.072 119.062 119.070 0.107 0.000 2.700 116 H HA 0.622 5.180 4.556 0.003 0.000 0.269 116 H C -0.717 174.681 175.328 0.117 0.000 1.222 116 H CA -0.851 55.206 56.048 0.015 0.000 1.254 116 H CB 0.065 29.839 29.762 0.021 0.000 1.413 116 H HN 0.615 nan 8.280 nan 0.000 0.507 117 F N 1.713 121.743 119.950 0.134 0.000 2.725 117 F HA 0.486 5.015 4.527 0.003 0.000 0.309 117 F C -2.462 173.343 175.800 0.008 0.000 1.132 117 F CA -1.116 56.901 58.000 0.027 0.000 0.957 117 F CB 0.593 39.591 39.000 -0.003 0.000 1.286 117 F HN -0.024 nan 8.300 nan 0.000 0.440 118 V N 1.811 121.803 119.914 0.130 0.000 2.540 118 V HA 0.979 5.101 4.120 0.003 0.000 0.302 118 V C 0.032 176.246 176.094 0.200 0.000 1.035 118 V CA 0.011 62.344 62.300 0.055 0.000 0.873 118 V CB 1.196 33.007 31.823 -0.021 0.000 0.992 118 V HN 1.342 nan 8.190 nan 0.000 0.428 119 G N 2.444 111.389 108.800 0.241 0.000 2.623 119 G HA2 0.590 4.552 3.960 0.003 0.000 0.290 119 G HA3 0.590 4.552 3.960 0.003 0.000 0.290 119 G C -2.028 172.999 174.900 0.211 0.000 1.437 119 G CA -0.491 44.737 45.100 0.214 0.000 0.798 119 G HN 0.483 nan 8.290 nan 0.000 0.488 120 V N 1.462 121.532 119.914 0.259 0.000 2.349 120 V HA 0.381 4.503 4.120 0.003 0.000 0.284 120 V C -0.018 176.146 176.094 0.117 0.000 1.014 120 V CA -0.655 61.765 62.300 0.200 0.000 0.826 120 V CB 0.827 32.879 31.823 0.382 0.000 1.009 120 V HN 0.897 nan 8.190 nan 0.000 0.431 121 E N 4.055 124.214 120.200 -0.069 0.000 2.242 121 E HA 0.573 4.925 4.350 0.003 0.000 0.275 121 E C -1.384 174.973 176.600 -0.405 0.000 1.002 121 E CA -0.656 55.691 56.400 -0.087 0.000 0.841 121 E CB 1.409 31.071 29.700 -0.063 0.000 1.109 121 E HN 0.412 nan 8.360 nan 0.000 0.394 122 F N 1.611 121.472 119.950 -0.148 0.000 2.371 122 F HA 0.206 4.734 4.527 0.003 0.000 0.343 122 F C -0.033 175.730 175.800 -0.062 0.000 1.150 122 F CA -0.946 56.916 58.000 -0.230 0.000 1.220 122 F CB 0.659 39.440 39.000 -0.365 0.000 1.475 122 F HN 0.452 nan 8.300 nan 0.000 0.521 123 D N 1.251 121.600 120.400 -0.085 0.000 2.425 123 D HA 0.069 4.711 4.640 0.003 0.000 0.247 123 D C 1.073 177.437 176.300 0.106 0.000 1.147 123 D CA 0.502 54.434 54.000 -0.113 0.000 0.879 123 D CB 1.321 41.755 40.800 -0.609 0.000 1.179 123 D HN 0.521 nan 8.370 nan 0.000 0.456 124 T N 0.862 115.549 114.554 0.223 0.000 3.145 124 T HA 0.160 4.512 4.350 0.003 0.000 0.281 124 T C -0.107 174.773 174.700 0.300 0.000 1.003 124 T CA -0.487 61.774 62.100 0.269 0.000 0.901 124 T CB -0.257 68.770 68.868 0.265 0.000 1.112 124 T HN 0.350 nan 8.240 nan 0.000 0.535 125 Y N 0.859 121.268 120.300 0.182 0.000 2.470 125 Y HA 0.604 5.156 4.550 0.002 0.000 0.341 125 Y C -0.841 175.185 175.900 0.210 0.000 1.021 125 Y CA -1.082 57.120 58.100 0.170 0.000 1.025 125 Y CB 2.277 40.821 38.460 0.139 0.000 1.266 125 Y HN 0.052 nan 8.280 nan 0.000 0.448 126 S N 4.235 119.685 115.700 -0.416 0.000 2.439 126 S HA 0.328 4.800 4.470 0.003 0.000 0.282 126 S C -1.011 173.556 174.600 -0.055 0.000 1.170 126 S CA -0.434 57.675 58.200 -0.153 0.000 1.054 126 S CB -0.413 62.668 63.200 -0.199 0.000 0.956 126 S HN 0.648 nan 8.310 nan 0.000 0.490 127 N N 2.604 121.436 118.700 0.220 0.000 2.609 127 N HA 0.178 4.920 4.740 0.003 0.000 0.234 127 N C 0.987 176.560 175.510 0.105 0.000 1.001 127 N CA -0.305 52.904 53.050 0.266 0.000 0.926 127 N CB 1.459 40.230 38.487 0.473 0.000 1.130 127 N HN 0.591 nan 8.380 nan 0.000 0.510 128 S N 1.323 117.041 115.700 0.029 0.000 2.419 128 S HA -0.233 4.239 4.470 0.003 0.000 0.235 128 S C 1.385 175.946 174.600 -0.065 0.000 1.019 128 S CA 0.915 59.108 58.200 -0.012 0.000 0.982 128 S CB -0.210 62.978 63.200 -0.020 0.000 0.789 128 S HN 0.664 nan 8.310 nan 0.000 0.490 129 E N 0.031 120.121 120.200 -0.183 0.000 2.515 129 E HA -0.130 4.221 4.350 0.003 0.000 0.201 129 E C 0.009 176.307 176.600 -0.503 0.000 1.071 129 E CA 0.659 56.832 56.400 -0.379 0.000 0.880 129 E CB -0.406 28.958 29.700 -0.558 0.000 0.828 129 E HN 0.793 nan 8.360 nan 0.000 0.540 130 Y N 0.170 120.505 120.300 0.058 0.000 2.717 130 Y HA 0.278 4.830 4.550 0.002 0.000 0.250 130 Y C 0.097 176.026 175.900 0.048 0.000 1.149 130 Y CA -1.084 57.052 58.100 0.060 0.000 1.211 130 Y CB 0.235 38.745 38.460 0.085 0.000 1.289 130 Y HN -0.108 nan 8.280 nan 0.000 0.552 131 N N 0.820 119.593 118.700 0.122 0.000 2.776 131 N HA -0.189 4.553 4.740 0.003 0.000 0.250 131 N C -0.958 174.582 175.510 0.050 0.000 1.112 131 N CA 1.014 54.105 53.050 0.067 0.000 0.733 131 N CB -0.920 37.604 38.487 0.062 0.000 1.097 131 N HN 0.345 nan 8.380 nan 0.000 0.558 132 D N 0.975 121.420 120.400 0.075 0.000 2.455 132 D HA 0.181 4.822 4.640 0.003 0.000 0.241 132 D C -1.901 174.318 176.300 -0.135 0.000 1.138 132 D CA -0.572 53.429 54.000 0.002 0.000 0.877 132 D CB 0.520 41.391 40.800 0.117 0.000 1.187 132 D HN 0.143 nan 8.370 nan 0.000 0.451 133 P HA 0.100 nan 4.420 nan 0.000 0.272 133 P C -1.851 175.339 177.300 -0.184 0.000 1.223 133 P CA -0.940 62.004 63.100 -0.260 0.000 0.784 133 P CB 0.314 31.801 31.700 -0.355 0.000 0.923 134 P HA -0.094 nan 4.420 nan 0.000 0.231 134 P C 0.091 177.370 177.300 -0.035 0.000 1.158 134 P CA 1.289 64.350 63.100 -0.065 0.000 0.763 134 P CB -0.031 31.642 31.700 -0.044 0.000 0.805 135 T N -4.342 110.211 114.554 -0.002 0.000 2.865 135 T HA 0.326 4.678 4.350 0.003 0.000 0.294 135 T C -0.489 174.360 174.700 0.248 0.000 1.119 135 T CA -0.904 61.242 62.100 0.077 0.000 1.007 135 T CB 1.230 70.137 68.868 0.065 0.000 1.225 135 T HN -0.293 nan 8.240 nan 0.000 0.515 136 D N 2.121 122.666 120.400 0.242 0.000 2.474 136 D HA 0.242 4.884 4.640 0.003 0.000 0.232 136 D C 0.380 177.001 176.300 0.535 0.000 1.177 136 D CA 1.079 55.294 54.000 0.358 0.000 0.876 136 D CB 0.129 41.031 40.800 0.169 0.000 1.208 136 D HN 0.841 nan 8.370 nan 0.000 0.464 137 H N -2.869 116.433 119.070 0.387 0.000 2.932 137 H HA 0.536 5.094 4.556 0.003 0.000 0.307 137 H C -1.552 173.907 175.328 0.219 0.000 1.391 137 H CA -0.933 55.306 56.048 0.319 0.000 1.130 137 H CB 0.108 29.970 29.762 0.167 0.000 1.836 137 H HN 0.098 nan 8.280 nan 0.000 0.522 138 V N 0.030 119.980 119.914 0.060 0.000 2.680 138 V HA 0.758 4.880 4.120 0.003 0.000 0.309 138 V C 0.413 176.437 176.094 -0.117 0.000 1.052 138 V CA 0.015 62.132 62.300 -0.305 0.000 0.908 138 V CB 1.617 33.160 31.823 -0.467 0.000 1.001 138 V HN 1.143 nan 8.190 nan 0.000 0.431 139 G N 3.186 111.884 108.800 -0.169 0.000 2.690 139 G HA2 0.687 4.648 3.960 0.003 0.000 0.293 139 G HA3 0.687 4.648 3.960 0.003 0.000 0.293 139 G C -1.548 173.347 174.900 -0.008 0.000 1.399 139 G CA -0.624 44.468 45.100 -0.014 0.000 0.890 139 G HN 0.407 nan 8.290 nan 0.000 0.485 140 I N 2.039 122.634 120.570 0.042 0.000 2.307 140 I HA 0.307 4.479 4.170 0.003 0.000 0.289 140 I C -0.921 175.240 176.117 0.073 0.000 1.021 140 I CA -0.767 60.576 61.300 0.071 0.000 1.224 140 I CB 1.102 39.146 38.000 0.074 0.000 1.376 140 I HN 0.282 nan 8.210 nan 0.000 0.470 141 D N 6.085 126.545 120.400 0.099 0.000 2.192 141 D HA 0.421 5.063 4.640 0.003 0.000 0.246 141 D C -0.258 176.032 176.300 -0.016 0.000 1.042 141 D CA -0.282 53.770 54.000 0.087 0.000 0.847 141 D CB 3.114 44.062 40.800 0.248 0.000 1.186 141 D HN 0.084 nan 8.370 nan 0.000 0.461 142 V N 3.730 123.559 119.914 -0.141 0.000 2.383 142 V HA 0.184 4.306 4.120 0.003 0.000 0.264 142 V C -0.104 175.762 176.094 -0.379 0.000 1.001 142 V CA -0.695 61.469 62.300 -0.226 0.000 0.828 142 V CB -0.040 31.723 31.823 -0.102 0.000 1.069 142 V HN 0.569 nan 8.190 nan 0.000 0.451 143 N N 1.378 119.599 118.700 -0.798 0.000 2.869 143 N HA -0.156 4.585 4.740 0.003 0.000 0.249 143 N C -0.114 175.047 175.510 -0.582 0.000 1.104 143 N CA 1.458 54.026 53.050 -0.803 0.000 0.760 143 N CB -0.912 37.354 38.487 -0.368 0.000 1.108 143 N HN 0.839 nan 8.380 nan 0.000 0.555 144 S N -1.424 113.931 115.700 -0.575 0.000 2.604 144 S HA 0.310 4.782 4.470 0.003 0.000 0.296 144 S C 0.440 175.086 174.600 0.077 0.000 1.097 144 S CA -0.174 57.963 58.200 -0.105 0.000 0.883 144 S CB 0.806 63.961 63.200 -0.074 0.000 1.081 144 S HN 0.422 nan 8.310 nan 0.000 0.448 145 V N 0.339 120.313 119.914 0.101 0.000 3.630 145 V HA 0.352 4.474 4.120 0.003 0.000 0.273 145 V C 0.671 176.785 176.094 0.034 0.000 1.248 145 V CA 0.971 63.285 62.300 0.023 0.000 1.170 145 V CB -0.513 31.160 31.823 -0.250 0.000 0.899 145 V HN 0.791 nan 8.190 nan 0.000 0.457 146 D N 2.055 122.495 120.400 0.066 0.000 2.524 146 D HA 0.174 4.816 4.640 0.003 0.000 0.222 146 D C 0.104 176.447 176.300 0.070 0.000 1.142 146 D CA 0.073 54.136 54.000 0.105 0.000 0.973 146 D CB 0.524 41.388 40.800 0.108 0.000 1.025 146 D HN 0.453 nan 8.370 nan 0.000 0.519 147 S N 1.159 116.911 115.700 0.087 0.000 2.643 147 S HA -0.084 4.387 4.470 0.003 0.000 0.310 147 S C 1.723 176.353 174.600 0.049 0.000 1.253 147 S CA -0.518 57.727 58.200 0.075 0.000 1.047 147 S CB 1.653 64.917 63.200 0.107 0.000 0.767 147 S HN 0.352 nan 8.310 nan 0.000 0.498 148 V N 2.755 122.691 119.914 0.036 0.000 2.871 148 V HA 0.067 4.188 4.120 0.003 0.000 0.256 148 V C 0.882 176.996 176.094 0.032 0.000 1.082 148 V CA 1.496 63.810 62.300 0.025 0.000 1.105 148 V CB -0.506 31.327 31.823 0.017 0.000 0.713 148 V HN 0.836 nan 8.190 nan 0.000 0.473 149 K N -0.214 120.213 120.400 0.044 0.000 2.589 149 K HA 0.387 4.709 4.320 0.003 0.000 0.265 149 K C -1.023 175.615 176.600 0.062 0.000 0.935 149 K CA -0.129 56.185 56.287 0.046 0.000 0.850 149 K CB 2.040 34.564 32.500 0.040 0.000 1.372 149 K HN 0.139 nan 8.250 nan 0.000 0.420 150 T N -1.298 113.296 114.554 0.068 0.000 2.865 150 T HA 0.689 5.040 4.350 0.003 0.000 0.294 150 T C -1.374 173.380 174.700 0.090 0.000 1.119 150 T CA -0.795 61.368 62.100 0.104 0.000 1.007 150 T CB 1.816 70.777 68.868 0.155 0.000 1.225 150 T HN 0.370 nan 8.240 nan 0.000 0.515 151 V N 2.406 122.394 119.914 0.124 0.000 2.655 151 V HA 0.551 4.673 4.120 0.003 0.000 0.301 151 V C -2.659 173.554 176.094 0.198 0.000 1.082 151 V CA -2.189 60.184 62.300 0.122 0.000 0.899 151 V CB 2.284 34.161 31.823 0.090 0.000 1.014 151 V HN 0.965 nan 8.190 nan 0.000 0.429 152 P HA 0.055 nan 4.420 nan 0.000 0.264 152 P C -1.205 176.294 177.300 0.332 0.000 1.179 152 P CA 0.508 63.744 63.100 0.227 0.000 0.763 152 P CB 0.419 32.201 31.700 0.138 0.000 0.806 153 W N 2.936 124.313 121.300 0.128 0.000 3.025 153 W HA 0.466 5.129 4.660 0.004 0.000 0.343 153 W C -1.948 174.648 176.519 0.128 0.000 1.246 153 W CA -0.582 56.839 57.345 0.127 0.000 1.178 153 W CB 1.399 30.946 29.460 0.146 0.000 1.463 153 W HN 0.249 nan 8.180 nan 0.000 0.578 154 N N 2.026 120.221 118.700 -0.842 0.000 2.549 154 N HA 0.303 5.044 4.740 0.003 0.000 0.281 154 N C -1.755 173.077 175.510 -1.131 0.000 1.084 154 N CA -0.274 52.338 53.050 -0.731 0.000 0.862 154 N CB 1.971 40.260 38.487 -0.329 0.000 1.333 154 N HN 0.350 nan 8.380 nan 0.000 0.523 155 S N 2.855 117.957 115.700 -0.996 0.000 2.430 155 S HA 0.297 4.769 4.470 0.003 0.000 0.282 155 S C -0.419 174.024 174.600 -0.262 0.000 1.186 155 S CA -0.453 57.332 58.200 -0.692 0.000 1.060 155 S CB -0.145 62.870 63.200 -0.309 0.000 0.966 155 S HN 0.326 nan 8.310 nan 0.000 0.501 156 V N 5.727 125.545 119.914 -0.161 0.000 2.364 156 V HA 0.293 4.415 4.120 0.003 0.000 0.272 156 V C 0.703 176.795 176.094 -0.003 0.000 1.036 156 V CA -0.637 61.622 62.300 -0.068 0.000 0.880 156 V CB 1.269 33.061 31.823 -0.053 0.000 0.991 156 V HN 0.908 nan 8.190 nan 0.000 0.460 157 S N 4.295 119.996 115.700 0.002 0.000 2.544 157 S HA 0.364 4.836 4.470 0.003 0.000 0.290 157 S C 1.384 175.999 174.600 0.025 0.000 1.276 157 S CA 0.799 59.012 58.200 0.022 0.000 1.075 157 S CB -0.003 63.206 63.200 0.015 0.000 0.849 157 S HN 1.830 nan 8.310 nan 0.000 0.494 158 G N 2.842 111.665 108.800 0.038 0.000 2.162 158 G HA2 -0.142 3.820 3.960 0.003 0.000 0.260 158 G HA3 -0.142 3.820 3.960 0.003 0.000 0.260 158 G C 0.161 175.082 174.900 0.034 0.000 0.976 158 G CA 0.197 45.318 45.100 0.035 0.000 0.655 158 G HN 1.388 nan 8.290 nan 0.000 0.533 159 A N -0.241 122.603 122.820 0.039 0.000 2.305 159 A HA 0.779 5.101 4.320 0.003 0.000 0.322 159 A C 0.341 177.937 177.584 0.021 0.000 1.187 159 A CA -0.170 51.882 52.037 0.025 0.000 0.825 159 A CB 1.604 20.614 19.000 0.017 0.000 1.164 159 A HN 1.075 nan 8.150 nan 0.000 0.498 160 V N 3.216 123.125 119.914 -0.009 0.000 2.488 160 V HA 0.258 4.380 4.120 0.003 0.000 0.277 160 V C 0.216 176.236 176.094 -0.123 0.000 1.046 160 V CA -0.097 62.170 62.300 -0.054 0.000 0.986 160 V CB 0.920 32.719 31.823 -0.039 0.000 0.989 160 V HN 0.600 nan 8.190 nan 0.000 0.475 161 V N 5.617 125.350 119.914 -0.302 0.000 2.630 161 V HA 0.509 4.631 4.120 0.003 0.000 0.305 161 V C -0.033 175.773 176.094 -0.480 0.000 1.046 161 V CA -0.990 61.062 62.300 -0.414 0.000 0.934 161 V CB 1.878 33.279 31.823 -0.704 0.000 1.003 161 V HN 0.841 nan 8.190 nan 0.000 0.451 162 K N 2.350 122.562 120.400 -0.313 0.000 2.324 162 K HA 0.809 5.130 4.320 0.003 0.000 0.253 162 K C -1.562 174.861 176.600 -0.296 0.000 0.932 162 K CA -0.625 55.499 56.287 -0.271 0.000 0.799 162 K CB 2.405 34.814 32.500 -0.152 0.000 1.154 162 K HN 0.423 nan 8.250 nan 0.000 0.425 163 V N 1.579 121.232 119.914 -0.436 0.000 2.735 163 V HA 0.472 4.593 4.120 0.003 0.000 0.310 163 V C -0.712 175.101 176.094 -0.469 0.000 1.061 163 V CA -0.746 61.263 62.300 -0.486 0.000 0.913 163 V CB 2.255 33.585 31.823 -0.822 0.000 1.005 163 V HN 0.800 nan 8.190 nan 0.000 0.428 164 T N 3.322 117.729 114.554 -0.245 0.000 2.890 164 T HA 0.596 4.948 4.350 0.003 0.000 0.295 164 T C -0.586 174.080 174.700 -0.058 0.000 0.993 164 T CA -0.347 61.663 62.100 -0.150 0.000 0.979 164 T CB 1.546 70.357 68.868 -0.095 0.000 0.967 164 T HN 0.382 nan 8.240 nan 0.000 0.441 165 V N 4.614 124.526 119.914 -0.003 0.000 2.732 165 V HA 0.676 4.798 4.120 0.003 0.000 0.310 165 V C -0.288 175.823 176.094 0.029 0.000 1.053 165 V CA -0.886 61.476 62.300 0.103 0.000 0.957 165 V CB 1.866 33.877 31.823 0.314 0.000 1.018 165 V HN 0.793 nan 8.190 nan 0.000 0.452 166 I N 2.898 123.447 120.570 -0.035 0.000 2.610 166 I HA 0.353 4.524 4.170 0.003 0.000 0.289 166 I C -1.859 174.105 176.117 -0.255 0.000 1.163 166 I CA -0.564 60.631 61.300 -0.175 0.000 1.044 166 I CB 2.314 40.240 38.000 -0.123 0.000 1.251 166 I HN 0.655 nan 8.210 nan 0.000 0.424 167 Y N 5.387 125.294 120.300 -0.656 0.000 2.326 167 Y HA 0.409 4.961 4.550 0.003 0.000 0.331 167 Y C -0.719 175.000 175.900 -0.301 0.000 0.962 167 Y CA -0.816 56.962 58.100 -0.538 0.000 1.167 167 Y CB 1.293 39.194 38.460 -0.931 0.000 1.148 167 Y HN 0.552 nan 8.280 nan 0.000 0.463 168 D N 3.267 123.261 120.400 -0.676 0.000 2.317 168 D HA 0.187 4.829 4.640 0.003 0.000 0.234 168 D C 0.844 176.817 176.300 -0.545 0.000 1.112 168 D CA 0.113 53.853 54.000 -0.433 0.000 0.840 168 D CB 1.393 42.023 40.800 -0.283 0.000 1.078 168 D HN 0.565 nan 8.370 nan 0.000 0.486 169 S N 2.543 118.096 115.700 -0.244 0.000 2.359 169 S HA -0.263 4.209 4.470 0.003 0.000 0.222 169 S C 1.903 176.451 174.600 -0.086 0.000 1.038 169 S CA 1.312 59.478 58.200 -0.057 0.000 1.051 169 S CB -0.772 62.489 63.200 0.101 0.000 0.944 169 S HN 0.446 nan 8.310 nan 0.000 0.433 170 S N 1.926 117.582 115.700 -0.072 0.000 2.399 170 S HA -0.171 4.301 4.470 0.003 0.000 0.235 170 S C 2.094 176.648 174.600 -0.076 0.000 1.063 170 S CA 2.073 60.240 58.200 -0.056 0.000 1.070 170 S CB -1.085 62.083 63.200 -0.054 0.000 0.904 170 S HN 0.976 nan 8.310 nan 0.000 0.456 171 T N -2.076 112.398 114.554 -0.133 0.000 3.044 171 T HA 0.323 4.674 4.350 0.003 0.000 0.260 171 T C 0.372 174.979 174.700 -0.155 0.000 1.019 171 T CA -0.150 61.876 62.100 -0.122 0.000 0.921 171 T CB -0.221 68.576 68.868 -0.119 0.000 1.053 171 T HN 0.380 nan 8.240 nan 0.000 0.533 172 K N 1.220 121.464 120.400 -0.260 0.000 3.020 172 K HA -0.139 4.182 4.320 0.003 0.000 0.266 172 K C -0.649 175.787 176.600 -0.273 0.000 1.067 172 K CA 0.853 56.980 56.287 -0.267 0.000 0.780 172 K CB -2.571 29.955 32.500 0.044 0.000 1.220 172 K HN 0.462 nan 8.250 nan 0.000 0.483 173 T N 1.631 115.963 114.554 -0.369 0.000 2.728 173 T HA 0.361 4.713 4.350 0.003 0.000 0.296 173 T C -0.163 174.426 174.700 -0.186 0.000 0.940 173 T CA -0.667 61.319 62.100 -0.188 0.000 1.013 173 T CB 0.937 69.723 68.868 -0.137 0.000 0.912 173 T HN 0.188 nan 8.240 nan 0.000 0.484 174 L N 4.992 126.246 121.223 0.052 0.000 2.257 174 L HA 0.550 4.892 4.340 0.003 0.000 0.290 174 L C 0.040 176.967 176.870 0.096 0.000 1.044 174 L CA -0.063 54.886 54.840 0.181 0.000 0.810 174 L CB 0.533 42.803 42.059 0.351 0.000 1.193 174 L HN 0.647 nan 8.230 nan 0.000 0.425 175 S N 4.205 119.936 115.700 0.052 0.000 2.482 175 S HA 0.878 5.350 4.470 0.003 0.000 0.303 175 S C -0.651 173.986 174.600 0.062 0.000 1.091 175 S CA -0.806 57.417 58.200 0.039 0.000 1.057 175 S CB 1.714 64.909 63.200 -0.007 0.000 1.031 175 S HN 0.403 nan 8.310 nan 0.000 0.485 176 V N 1.187 121.139 119.914 0.063 0.000 2.628 176 V HA 0.911 5.033 4.120 0.003 0.000 0.306 176 V C -0.035 176.080 176.094 0.036 0.000 1.045 176 V CA -0.794 61.548 62.300 0.070 0.000 0.905 176 V CB 1.553 33.429 31.823 0.088 0.000 0.997 176 V HN 1.238 nan 8.190 nan 0.000 0.436 177 A N 3.480 126.315 122.820 0.024 0.000 2.353 177 A HA 0.843 5.165 4.320 0.003 0.000 0.299 177 A C -1.149 176.440 177.584 0.008 0.000 1.089 177 A CA -0.504 51.540 52.037 0.012 0.000 0.736 177 A CB 1.674 20.669 19.000 -0.008 0.000 1.195 177 A HN 0.696 nan 8.150 nan 0.000 0.447 178 V N 2.363 122.300 119.914 0.039 0.000 2.444 178 V HA 0.434 4.556 4.120 0.003 0.000 0.294 178 V C 0.023 176.163 176.094 0.077 0.000 1.022 178 V CA -0.368 61.966 62.300 0.058 0.000 0.850 178 V CB 1.798 33.684 31.823 0.105 0.000 0.992 178 V HN 0.863 nan 8.190 nan 0.000 0.426 179 T N 4.785 119.354 114.554 0.025 0.000 2.891 179 T HA 0.272 4.623 4.350 0.003 0.000 0.315 179 T C 0.320 175.056 174.700 0.060 0.000 1.054 179 T CA -0.210 61.909 62.100 0.032 0.000 0.958 179 T CB -0.121 68.738 68.868 -0.015 0.000 1.008 179 T HN 0.623 nan 8.240 nan 0.000 0.521 180 N N 1.779 120.557 118.700 0.129 0.000 2.297 180 N HA 0.051 4.793 4.740 0.003 0.000 0.232 180 N C 1.255 176.800 175.510 0.058 0.000 1.311 180 N CA -0.215 52.920 53.050 0.142 0.000 0.897 180 N CB 0.438 39.019 38.487 0.156 0.000 1.137 180 N HN 0.480 nan 8.380 nan 0.000 0.449 181 D N -0.260 120.165 120.400 0.040 0.000 2.117 181 D HA -0.154 4.488 4.640 0.003 0.000 0.197 181 D C 0.909 177.216 176.300 0.011 0.000 0.987 181 D CA 1.324 55.332 54.000 0.014 0.000 0.829 181 D CB -0.233 40.571 40.800 0.006 0.000 0.961 181 D HN 0.744 nan 8.370 nan 0.000 0.460 182 N N -1.594 117.114 118.700 0.013 0.000 2.575 182 N HA 0.006 4.747 4.740 0.003 0.000 0.192 182 N C 1.343 176.862 175.510 0.015 0.000 1.200 182 N CA 0.717 53.773 53.050 0.010 0.000 0.897 182 N CB 0.311 38.802 38.487 0.008 0.000 0.990 182 N HN 0.250 nan 8.380 nan 0.000 0.449 183 G N 0.279 109.091 108.800 0.019 0.000 2.284 183 G HA2 -0.274 3.688 3.960 0.003 0.000 0.230 183 G HA3 -0.274 3.688 3.960 0.003 0.000 0.230 183 G C -0.425 174.493 174.900 0.030 0.000 1.021 183 G CA 0.122 45.233 45.100 0.018 0.000 0.619 183 G HN 0.457 nan 8.290 nan 0.000 0.510 184 D N 1.594 122.018 120.400 0.040 0.000 2.488 184 D HA 0.442 5.084 4.640 0.003 0.000 0.238 184 D C 1.154 177.501 176.300 0.078 0.000 1.138 184 D CA 0.679 54.712 54.000 0.054 0.000 0.873 184 D CB 0.674 41.508 40.800 0.058 0.000 1.183 184 D HN 0.888 nan 8.370 nan 0.000 0.458 185 I N -1.664 118.950 120.570 0.072 0.000 2.525 185 I HA 0.549 4.720 4.170 0.003 0.000 0.301 185 I C -0.400 175.782 176.117 0.108 0.000 0.992 185 I CA -0.586 60.764 61.300 0.083 0.000 1.162 185 I CB 1.966 39.996 38.000 0.050 0.000 1.332 185 I HN -0.021 nan 8.210 nan 0.000 0.458 186 T N 3.469 118.103 114.554 0.133 0.000 2.824 186 T HA 0.600 4.952 4.350 0.003 0.000 0.282 186 T C -0.087 174.664 174.700 0.085 0.000 0.993 186 T CA -0.598 61.590 62.100 0.145 0.000 0.967 186 T CB 1.635 70.653 68.868 0.251 0.000 0.960 186 T HN 0.903 nan 8.240 nan 0.000 0.441 187 T N 0.417 115.010 114.554 0.066 0.000 2.916 187 T HA 0.874 5.225 4.350 0.003 0.000 0.292 187 T C -0.726 173.995 174.700 0.035 0.000 1.064 187 T CA -0.951 61.173 62.100 0.041 0.000 1.011 187 T CB 1.768 70.656 68.868 0.032 0.000 1.152 187 T HN 0.713 nan 8.240 nan 0.000 0.510 188 I N 0.130 120.716 120.570 0.027 0.000 2.752 188 I HA 0.623 4.795 4.170 0.003 0.000 0.290 188 I C -1.884 174.253 176.117 0.033 0.000 1.507 188 I CA -0.750 60.566 61.300 0.027 0.000 1.038 188 I CB 1.511 39.519 38.000 0.013 0.000 1.390 188 I HN 1.219 nan 8.210 nan 0.000 0.435 189 A N 5.279 128.120 122.820 0.034 0.000 2.498 189 A HA 0.907 5.229 4.320 0.003 0.000 0.298 189 A C -1.450 176.158 177.584 0.041 0.000 1.075 189 A CA -0.435 51.624 52.037 0.037 0.000 0.714 189 A CB 2.161 21.171 19.000 0.018 0.000 1.299 189 A HN 0.622 nan 8.150 nan 0.000 0.407 190 Q N 0.135 119.967 119.800 0.053 0.000 2.426 190 Q HA 0.538 4.879 4.340 0.003 0.000 0.278 190 Q C -2.125 173.913 176.000 0.064 0.000 1.007 190 Q CA -0.405 55.431 55.803 0.055 0.000 0.850 190 Q CB 2.198 30.977 28.738 0.068 0.000 1.427 190 Q HN 0.730 nan 8.270 nan 0.000 0.391 191 V N 3.397 123.340 119.914 0.048 0.000 2.385 191 V HA 0.555 4.677 4.120 0.003 0.000 0.269 191 V C -0.631 175.513 176.094 0.084 0.000 1.043 191 V CA -0.359 61.971 62.300 0.050 0.000 0.906 191 V CB 1.183 33.017 31.823 0.018 0.000 0.995 191 V HN 0.610 nan 8.190 nan 0.000 0.467 192 V N 4.080 124.090 119.914 0.161 0.000 2.487 192 V HA 0.397 4.519 4.120 0.003 0.000 0.298 192 V C -0.389 175.820 176.094 0.192 0.000 1.028 192 V CA -0.739 61.656 62.300 0.158 0.000 0.860 192 V CB 2.162 34.089 31.823 0.173 0.000 0.991 192 V HN 0.777 nan 8.190 nan 0.000 0.427 193 D N 3.947 124.397 120.400 0.083 0.000 2.441 193 D HA 0.325 4.967 4.640 0.003 0.000 0.221 193 D C 1.067 177.354 176.300 -0.022 0.000 1.156 193 D CA -0.061 53.967 54.000 0.046 0.000 0.896 193 D CB 1.178 41.966 40.800 -0.020 0.000 1.028 193 D HN 0.436 nan 8.370 nan 0.000 0.509 194 L N 3.127 124.343 121.223 -0.012 0.000 2.046 194 L HA -0.148 4.193 4.340 0.003 0.000 0.208 194 L C 2.465 179.189 176.870 -0.242 0.000 1.077 194 L CA 0.913 55.690 54.840 -0.105 0.000 0.747 194 L CB -0.342 41.637 42.059 -0.134 0.000 0.896 194 L HN 0.375 nan 8.230 nan 0.000 0.432 195 K N 0.767 120.887 120.400 -0.466 0.000 2.063 195 K HA -0.212 4.110 4.320 0.003 0.000 0.208 195 K C 2.096 178.278 176.600 -0.696 0.000 1.048 195 K CA 1.560 57.158 56.287 -1.149 0.000 0.928 195 K CB -0.079 31.761 32.500 -1.099 0.000 0.713 195 K HN 0.286 nan 8.250 nan 0.000 0.442 196 A N 0.918 123.520 122.820 -0.363 0.000 2.015 196 A HA -0.077 4.245 4.320 0.003 0.000 0.219 196 A C 1.573 179.091 177.584 -0.110 0.000 1.163 196 A CA 1.223 53.139 52.037 -0.202 0.000 0.646 196 A CB -0.012 18.908 19.000 -0.133 0.000 0.806 196 A HN 0.197 nan 8.150 nan 0.000 0.448 197 K N -1.434 118.917 120.400 -0.081 0.000 2.373 197 K HA 0.455 4.776 4.320 0.003 0.000 0.200 197 K C -0.258 176.415 176.600 0.121 0.000 1.054 197 K CA 0.201 56.485 56.287 -0.005 0.000 1.065 197 K CB 0.414 32.896 32.500 -0.029 0.000 0.886 197 K HN 0.437 nan 8.250 nan 0.000 0.546 198 L N 0.904 122.185 121.223 0.096 0.000 2.403 198 L HA 0.458 4.800 4.340 0.003 0.000 0.253 198 L C -2.525 174.535 176.870 0.317 0.000 1.045 198 L CA -2.177 52.754 54.840 0.151 0.000 0.845 198 L CB 2.403 44.483 42.059 0.034 0.000 1.447 198 L HN -0.197 nan 8.230 nan 0.000 0.411 199 P HA 0.183 nan 4.420 nan 0.000 0.279 199 P C -0.346 177.145 177.300 0.319 0.000 1.282 199 P CA -0.291 62.990 63.100 0.302 0.000 0.788 199 P CB 0.910 32.648 31.700 0.064 0.000 1.139 200 E N -0.544 119.495 120.200 -0.268 0.000 2.106 200 E HA -0.090 4.261 4.350 0.003 0.000 0.192 200 E C 0.771 177.176 176.600 -0.324 0.000 0.984 200 E CA 0.995 56.855 56.400 -0.900 0.000 0.806 200 E CB -0.001 29.046 29.700 -1.089 0.000 0.750 200 E HN 0.283 nan 8.360 nan 0.000 0.458 201 R N 0.824 121.212 120.500 -0.187 0.000 2.295 201 R HA 0.245 4.587 4.340 0.003 0.000 0.324 201 R C -0.552 175.694 176.300 -0.090 0.000 0.968 201 R CA -0.397 55.638 56.100 -0.108 0.000 0.837 201 R CB 1.292 31.529 30.300 -0.106 0.000 1.133 201 R HN -0.045 nan 8.270 nan 0.000 0.450 202 V N -0.713 119.149 119.914 -0.087 0.000 3.165 202 V HA 0.703 4.825 4.120 0.003 0.000 0.307 202 V C -0.769 175.219 176.094 -0.176 0.000 1.281 202 V CA -0.948 61.250 62.300 -0.170 0.000 1.056 202 V CB 2.197 33.856 31.823 -0.273 0.000 1.178 202 V HN 0.571 nan 8.190 nan 0.000 0.475 203 K N -0.211 120.002 120.400 -0.310 0.000 2.523 203 K HA 0.643 4.965 4.320 0.003 0.000 0.257 203 K C -2.094 174.196 176.600 -0.516 0.000 0.932 203 K CA -0.342 55.797 56.287 -0.246 0.000 0.812 203 K CB 2.419 34.793 32.500 -0.210 0.000 1.326 203 K HN 0.567 nan 8.250 nan 0.000 0.433 204 F N 0.056 119.789 119.950 -0.361 0.000 2.497 204 F HA 0.776 5.304 4.527 0.003 0.000 0.331 204 F C 0.927 176.325 175.800 -0.670 0.000 1.060 204 F CA -0.175 57.508 58.000 -0.528 0.000 0.989 204 F CB 2.207 41.096 39.000 -0.185 0.000 1.245 204 F HN 0.662 nan 8.300 nan 0.000 0.486 205 G N 0.118 108.345 108.800 -0.955 0.000 2.320 205 G HA2 0.484 4.445 3.960 0.003 0.000 0.296 205 G HA3 0.484 4.445 3.960 0.003 0.000 0.296 205 G C -2.308 171.951 174.900 -1.069 0.000 1.306 205 G CA -0.931 43.544 45.100 -1.041 0.000 0.836 205 G HN 0.329 nan 8.290 nan 0.000 0.517 206 F N 0.175 119.974 119.950 -0.253 0.000 2.532 206 F HA 0.822 5.352 4.527 0.004 0.000 0.321 206 F C 0.561 176.385 175.800 0.041 0.000 1.089 206 F CA -0.758 57.182 58.000 -0.099 0.000 0.926 206 F CB 2.730 41.532 39.000 -0.330 0.000 1.168 206 F HN 0.549 nan 8.300 nan 0.000 0.459 207 S N 1.480 117.254 115.700 0.122 0.000 2.569 207 S HA 0.943 5.415 4.470 0.003 0.000 0.280 207 S C -1.434 173.034 174.600 -0.220 0.000 1.111 207 S CA -0.352 57.772 58.200 -0.127 0.000 0.887 207 S CB 1.684 64.621 63.200 -0.438 0.000 1.095 207 S HN 1.050 nan 8.310 nan 0.000 0.476 208 A N 1.746 124.397 122.820 -0.282 0.000 2.589 208 A HA 0.856 5.178 4.320 0.003 0.000 0.296 208 A C -0.524 176.840 177.584 -0.366 0.000 1.062 208 A CA -0.270 51.499 52.037 -0.447 0.000 0.686 208 A CB 1.245 19.836 19.000 -0.682 0.000 1.282 208 A HN 1.615 nan 8.150 nan 0.000 0.404 209 S N -0.138 115.345 115.700 -0.361 0.000 2.776 209 S HA 1.008 5.479 4.470 0.003 0.000 0.292 209 S C -0.079 174.477 174.600 -0.075 0.000 1.187 209 S CA -0.285 57.805 58.200 -0.183 0.000 0.834 209 S CB 1.307 64.412 63.200 -0.158 0.000 1.199 209 S HN 2.534 nan 8.310 nan 0.000 0.514 210 G N -0.141 108.634 108.800 -0.042 0.000 2.523 210 G HA2 0.581 4.543 3.960 0.003 0.000 0.291 210 G HA3 0.581 4.543 3.960 0.003 0.000 0.291 210 G C -0.673 174.206 174.900 -0.036 0.000 1.450 210 G CA -0.058 45.034 45.100 -0.012 0.000 0.790 210 G HN 1.347 nan 8.290 nan 0.000 0.496 211 S N -0.855 114.820 115.700 -0.041 0.000 2.618 211 S HA 0.579 5.051 4.470 0.003 0.000 0.284 211 S C 1.475 176.072 174.600 -0.004 0.000 1.102 211 S CA -0.032 58.148 58.200 -0.034 0.000 0.984 211 S CB 0.767 63.930 63.200 -0.063 0.000 1.280 211 S HN 1.145 nan 8.310 nan 0.000 0.525 212 L N 0.134 121.368 121.223 0.018 0.000 2.162 212 L HA 0.335 4.677 4.340 0.003 0.000 0.205 212 L C 2.009 178.971 176.870 0.153 0.000 1.086 212 L CA 1.508 56.386 54.840 0.064 0.000 0.778 212 L CB -0.878 41.209 42.059 0.047 0.000 0.928 212 L HN 0.824 nan 8.230 nan 0.000 0.446 213 G N -0.993 107.874 108.800 0.111 0.000 2.719 213 G HA2 0.139 4.101 3.960 0.003 0.000 0.211 213 G HA3 0.139 4.101 3.960 0.003 0.000 0.211 213 G C 0.736 175.757 174.900 0.203 0.000 1.140 213 G CA 0.367 45.560 45.100 0.156 0.000 0.790 213 G HN 0.454 nan 8.290 nan 0.000 0.529 214 G N 0.467 109.316 108.800 0.081 0.000 2.377 214 G HA2 0.629 4.591 3.960 0.003 0.000 0.316 214 G HA3 0.629 4.591 3.960 0.003 0.000 0.316 214 G C -0.489 174.428 174.900 0.029 0.000 1.115 214 G CA -0.609 44.511 45.100 0.034 0.000 0.952 214 G HN 0.290 nan 8.290 nan 0.000 0.441 215 R N 1.317 121.840 120.500 0.039 0.000 2.710 215 R HA 0.634 4.975 4.340 0.003 0.000 0.270 215 R C -0.986 175.277 176.300 -0.061 0.000 1.021 215 R CA -0.962 55.099 56.100 -0.064 0.000 0.889 215 R CB 2.286 32.406 30.300 -0.300 0.000 1.243 215 R HN 0.773 nan 8.270 nan 0.000 0.464 216 Q N 0.614 120.330 119.800 -0.139 0.000 2.848 216 Q HA 0.337 4.679 4.340 0.003 0.000 0.288 216 Q C -1.423 174.341 176.000 -0.392 0.000 0.907 216 Q CA -0.945 54.731 55.803 -0.211 0.000 0.792 216 Q CB 0.937 29.566 28.738 -0.182 0.000 1.534 216 Q HN 0.502 nan 8.270 nan 0.000 0.419 217 I N 2.343 122.742 120.570 -0.285 0.000 2.505 217 I HA 0.131 4.303 4.170 0.003 0.000 0.287 217 I C -0.607 175.317 176.117 -0.321 0.000 1.104 217 I CA 0.098 61.261 61.300 -0.228 0.000 1.387 217 I CB 0.088 38.034 38.000 -0.090 0.000 1.404 217 I HN 0.485 nan 8.210 nan 0.000 0.528 218 H N 7.021 126.087 119.070 -0.007 0.000 2.595 218 H HA 0.581 5.140 4.556 0.004 0.000 0.313 218 H C -0.836 174.480 175.328 -0.019 0.000 1.023 218 H CA -0.494 55.539 56.048 -0.024 0.000 1.218 218 H CB 0.831 30.555 29.762 -0.063 0.000 1.403 218 H HN 0.391 nan 8.280 nan 0.000 0.477 219 L N 4.091 125.379 121.223 0.107 0.000 2.385 219 L HA 0.430 4.772 4.340 0.003 0.000 0.273 219 L C -0.751 176.169 176.870 0.082 0.000 0.990 219 L CA -0.941 53.950 54.840 0.086 0.000 0.821 219 L CB 2.052 44.166 42.059 0.093 0.000 1.279 219 L HN 0.507 nan 8.230 nan 0.000 0.412 220 I N 2.876 123.461 120.570 0.025 0.000 2.321 220 I HA 0.330 4.501 4.170 0.003 0.000 0.291 220 I C 0.944 177.186 176.117 0.209 0.000 0.998 220 I CA -0.015 61.274 61.300 -0.018 0.000 1.227 220 I CB 1.548 39.368 38.000 -0.299 0.000 1.368 220 I HN 0.709 nan 8.210 nan 0.000 0.466 221 R N 3.174 123.798 120.500 0.207 0.000 2.087 221 R HA 0.119 4.461 4.340 0.003 0.000 0.216 221 R C 0.266 176.695 176.300 0.215 0.000 1.114 221 R CA 0.576 56.798 56.100 0.204 0.000 1.002 221 R CB 0.237 30.608 30.300 0.119 0.000 0.903 221 R HN 0.762 nan 8.270 nan 0.000 0.445 222 S N -1.535 114.330 115.700 0.275 0.000 2.570 222 S HA 0.519 4.991 4.470 0.003 0.000 0.270 222 S C -1.996 172.959 174.600 0.593 0.000 1.149 222 S CA -0.976 57.402 58.200 0.296 0.000 0.837 222 S CB 2.231 65.531 63.200 0.168 0.000 1.124 222 S HN 0.295 nan 8.310 nan 0.000 0.465 223 W N 2.005 123.563 121.300 0.430 0.000 3.827 223 W HA 0.625 5.287 4.660 0.003 0.000 0.307 223 W C -1.666 175.128 176.519 0.457 0.000 1.204 223 W CA -0.390 57.299 57.345 0.574 0.000 1.250 223 W CB 1.312 31.290 29.460 0.863 0.000 1.281 223 W HN 1.112 nan 8.180 nan 0.000 0.494 224 S N 4.811 120.625 115.700 0.191 0.000 2.526 224 S HA 0.871 5.343 4.470 0.003 0.000 0.293 224 S C -1.421 172.924 174.600 -0.425 0.000 1.092 224 S CA -0.641 57.411 58.200 -0.247 0.000 0.980 224 S CB 2.628 65.752 63.200 -0.126 0.000 1.048 224 S HN 0.573 nan 8.310 nan 0.000 0.483 225 F N 0.666 119.922 119.950 -1.157 0.000 2.613 225 F HA 0.750 5.279 4.527 0.003 0.000 0.310 225 F C -1.259 174.038 175.800 -0.839 0.000 1.085 225 F CA -0.173 57.184 58.000 -1.071 0.000 0.945 225 F CB 2.301 40.247 39.000 -1.757 0.000 1.298 225 F HN 0.680 nan 8.300 nan 0.000 0.455 226 T N 2.917 116.768 114.554 -1.172 0.000 3.798 226 T HA 0.403 4.754 4.350 0.003 0.000 0.339 226 T C -1.432 172.863 174.700 -0.676 0.000 0.967 226 T CA -0.768 60.949 62.100 -0.639 0.000 1.046 226 T CB 0.918 69.568 68.868 -0.363 0.000 1.092 226 T HN 0.731 nan 8.240 nan 0.000 0.465 227 S N 1.975 117.496 115.700 -0.299 0.000 2.578 227 S HA 0.897 5.369 4.470 0.003 0.000 0.301 227 S C -0.537 174.111 174.600 0.080 0.000 1.091 227 S CA -0.739 57.456 58.200 -0.008 0.000 1.032 227 S CB 1.992 65.393 63.200 0.336 0.000 1.064 227 S HN 0.468 nan 8.310 nan 0.000 0.508 228 T N 2.613 117.236 114.554 0.115 0.000 3.031 228 T HA 0.428 4.780 4.350 0.003 0.000 0.305 228 T C -1.531 173.244 174.700 0.126 0.000 0.985 228 T CA -0.429 61.728 62.100 0.095 0.000 1.008 228 T CB 1.065 69.959 68.868 0.043 0.000 1.005 228 T HN 0.632 nan 8.240 nan 0.000 0.444 229 L N 5.048 126.345 121.223 0.124 0.000 2.280 229 L HA 0.643 4.984 4.340 0.003 0.000 0.287 229 L C -0.643 176.284 176.870 0.094 0.000 1.023 229 L CA -0.657 54.260 54.840 0.129 0.000 0.819 229 L CB 0.518 42.661 42.059 0.139 0.000 1.212 229 L HN 0.636 nan 8.230 nan 0.000 0.420 230 I N 4.089 124.713 120.570 0.090 0.000 2.471 230 I HA 0.132 4.304 4.170 0.003 0.000 0.286 230 I C 0.620 176.777 176.117 0.068 0.000 1.079 230 I CA 0.203 61.544 61.300 0.068 0.000 1.398 230 I CB 1.050 39.087 38.000 0.061 0.000 1.403 230 I HN 0.758 nan 8.210 nan 0.000 0.530 231 T N 1.062 115.647 114.554 0.053 0.000 3.278 231 T HA 0.385 4.737 4.350 0.003 0.000 0.246 231 T C -0.089 174.635 174.700 0.039 0.000 1.281 231 T CA -0.553 61.575 62.100 0.047 0.000 1.281 231 T CB 0.005 68.896 68.868 0.039 0.000 1.064 231 T HN 0.764 nan 8.240 nan 0.000 0.628 232 T N 0.000 114.579 114.554 0.042 0.000 3.816 232 T HA 0.000 4.352 4.350 0.003 0.000 0.228 232 T CA 0.000 62.121 62.100 0.035 0.000 1.349 232 T CB 0.000 68.885 68.868 0.028 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658