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 3ieb_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPXIQIALD QTNLTDAVAV ASNVASYVDV IEVGTILAFA EGXKAVSTLR DATA SEQUENCE HNHPNHILVC DXKTTDGGAI LSRXAFEAGA DWITVSAAAH IATIAACKKV DATA SEQUENCE ADELNGEIQI EIYGNWTXQD AKAWVDLGIT QAIYHRSRDA ELAGIGWTTD DATA SEQUENCE DLDKXRQLSA LGIELSITGG IVPEDIYLFE GIKTKTFIAG RALAGAEGQQ DATA SEQUENCE TAAALREQID RFWP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.710 174.700 0.016 0.000 1.109 2 T CA 0.000 62.123 62.100 0.038 0.000 1.349 2 T CB 0.000 68.884 68.868 0.027 0.000 0.612 3 K N 1.593 122.001 120.400 0.014 0.000 2.258 3 K HA 0.471 4.791 4.320 0.000 0.000 0.264 3 K C -2.182 174.312 176.600 -0.177 0.000 1.007 3 K CA -1.270 54.993 56.287 -0.040 0.000 0.941 3 K CB 0.097 32.618 32.500 0.036 0.000 0.966 3 K HN 0.360 nan 8.250 nan 0.000 0.480 7 Q N 5.738 125.574 119.800 0.060 0.000 2.353 7 Q HA 0.721 5.061 4.340 0.000 0.000 0.268 7 Q C -1.638 174.378 176.000 0.027 0.000 1.045 7 Q CA -0.617 55.206 55.803 0.032 0.000 0.811 7 Q CB 3.172 31.937 28.738 0.044 0.000 1.305 7 Q HN 0.707 nan 8.270 nan 0.000 0.447 8 I N 2.685 123.249 120.570 -0.010 0.000 2.377 8 I HA 0.585 4.755 4.170 0.000 0.000 0.293 8 I C -0.931 175.177 176.117 -0.016 0.000 0.987 8 I CA -0.610 60.682 61.300 -0.013 0.000 1.185 8 I CB 1.316 39.285 38.000 -0.052 0.000 1.341 8 I HN 0.821 nan 8.210 nan 0.000 0.455 9 A N 8.564 131.388 122.820 0.008 0.000 2.260 9 A HA 0.510 4.830 4.320 0.000 0.000 0.312 9 A C -0.543 177.042 177.584 0.002 0.000 1.321 9 A CA -0.559 51.484 52.037 0.010 0.000 0.928 9 A CB 0.101 19.124 19.000 0.038 0.000 1.158 9 A HN 0.738 nan 8.150 nan 0.000 0.542 10 L N 3.245 124.458 121.223 -0.016 0.000 2.369 10 L HA 0.246 4.586 4.340 0.000 0.000 0.279 10 L C 0.051 176.919 176.870 -0.004 0.000 1.108 10 L CA -0.295 54.535 54.840 -0.016 0.000 0.852 10 L CB 0.682 42.721 42.059 -0.033 0.000 1.169 10 L HN 0.859 nan 8.230 nan 0.000 0.452 11 D N 0.624 121.029 120.400 0.007 0.000 2.599 11 D HA 0.090 4.730 4.640 0.000 0.000 0.249 11 D C 0.179 176.489 176.300 0.017 0.000 1.313 11 D CA -0.496 53.514 54.000 0.016 0.000 0.815 11 D CB 0.231 41.048 40.800 0.028 0.000 1.077 11 D HN 0.282 nan 8.370 nan 0.000 0.492 12 Q N 0.366 120.172 119.800 0.010 0.000 2.392 12 Q HA 0.335 4.675 4.340 0.000 0.000 0.262 12 Q C 1.351 177.359 176.000 0.014 0.000 1.003 12 Q CA 0.480 56.289 55.803 0.011 0.000 0.888 12 Q CB 1.098 29.840 28.738 0.006 0.000 1.260 12 Q HN 0.260 nan 8.270 nan 0.000 0.435 13 T N -2.269 112.295 114.554 0.016 0.000 3.122 13 T HA 0.157 4.507 4.350 0.000 0.000 0.250 13 T C 0.100 174.810 174.700 0.017 0.000 1.067 13 T CA -0.282 61.830 62.100 0.020 0.000 0.966 13 T CB -0.365 68.515 68.868 0.020 0.000 1.002 13 T HN 0.653 nan 8.240 nan 0.000 0.542 14 N N -0.113 118.594 118.700 0.012 0.000 2.416 14 N HA 0.260 5.000 4.740 0.000 0.000 0.276 14 N C 0.107 175.621 175.510 0.006 0.000 1.261 14 N CA -0.826 52.230 53.050 0.009 0.000 0.790 14 N CB 1.919 40.411 38.487 0.008 0.000 1.554 14 N HN -0.053 nan 8.380 nan 0.000 0.481 15 L N 1.423 122.648 121.223 0.004 0.000 2.109 15 L HA 0.026 4.366 4.340 0.000 0.000 0.207 15 L C 2.094 178.965 176.870 0.002 0.000 1.086 15 L CA 2.036 56.877 54.840 0.001 0.000 0.760 15 L CB -0.980 41.078 42.059 -0.001 0.000 0.910 15 L HN 0.789 nan 8.230 nan 0.000 0.437 16 T N -0.289 114.266 114.554 0.003 0.000 2.684 16 T HA -0.174 4.176 4.350 0.000 0.000 0.267 16 T C 1.429 176.132 174.700 0.005 0.000 1.036 16 T CA 1.765 63.867 62.100 0.003 0.000 1.148 16 T CB -0.287 68.582 68.868 0.003 0.000 0.863 16 T HN 0.373 nan 8.240 nan 0.000 0.436 17 D N 1.011 121.414 120.400 0.005 0.000 2.149 17 D HA 0.083 4.723 4.640 0.000 0.000 0.201 17 D C 2.344 178.646 176.300 0.004 0.000 0.972 17 D CA 1.032 55.036 54.000 0.006 0.000 0.835 17 D CB -0.510 40.295 40.800 0.007 0.000 0.966 17 D HN 0.386 nan 8.370 nan 0.000 0.476 18 A N 0.618 123.439 122.820 0.002 0.000 1.902 18 A HA -0.144 4.176 4.320 0.000 0.000 0.217 18 A C 2.491 180.076 177.584 0.001 0.000 1.181 18 A CA 1.186 53.221 52.037 -0.003 0.000 0.623 18 A CB -0.782 18.214 19.000 -0.006 0.000 0.818 18 A HN 0.146 nan 8.150 nan 0.000 0.443 19 V N -0.282 119.638 119.914 0.009 0.000 2.343 19 V HA -0.230 3.890 4.120 0.000 0.000 0.247 19 V C 3.042 179.151 176.094 0.026 0.000 1.051 19 V CA 1.896 64.210 62.300 0.023 0.000 1.036 19 V CB -1.059 30.772 31.823 0.013 0.000 0.654 19 V HN 0.627 nan 8.190 nan 0.000 0.451 20 A N -0.404 122.424 122.820 0.014 0.000 1.902 20 A HA -0.153 4.167 4.320 0.000 0.000 0.217 20 A C 2.385 179.973 177.584 0.007 0.000 1.181 20 A CA 2.006 54.051 52.037 0.014 0.000 0.623 20 A CB -0.651 18.356 19.000 0.012 0.000 0.818 20 A HN 0.326 nan 8.150 nan 0.000 0.443 21 V N -0.102 119.809 119.914 -0.004 0.000 2.295 21 V HA -0.260 3.860 4.120 0.000 0.000 0.246 21 V C 3.073 179.127 176.094 -0.067 0.000 1.049 21 V CA 1.993 64.279 62.300 -0.022 0.000 1.024 21 V CB -1.228 30.583 31.823 -0.020 0.000 0.648 21 V HN 0.620 nan 8.190 nan 0.000 0.447 22 A N -0.623 122.155 122.820 -0.069 0.000 1.902 22 A HA -0.254 4.066 4.320 0.000 0.000 0.217 22 A C 2.573 180.057 177.584 -0.166 0.000 1.181 22 A CA 2.296 54.231 52.037 -0.169 0.000 0.623 22 A CB -0.862 18.100 19.000 -0.063 0.000 0.818 22 A HN 0.507 nan 8.150 nan 0.000 0.443 23 S N -0.035 115.686 115.700 0.035 0.000 2.370 23 S HA -0.218 4.252 4.470 0.000 0.000 0.226 23 S C 1.764 176.364 174.600 0.000 0.000 1.033 23 S CA 1.897 60.149 58.200 0.087 0.000 1.011 23 S CB -0.663 62.577 63.200 0.066 0.000 0.852 23 S HN 0.752 nan 8.310 nan 0.000 0.457 24 N N 0.078 118.762 118.700 -0.027 0.000 2.300 24 N HA -0.026 4.714 4.740 0.000 0.000 0.179 24 N C 1.557 177.020 175.510 -0.078 0.000 1.016 24 N CA 1.226 54.272 53.050 -0.007 0.000 0.876 24 N CB 0.090 38.594 38.487 0.029 0.000 0.979 24 N HN 0.500 nan 8.380 nan 0.000 0.432 25 V N -2.616 117.136 119.914 -0.270 0.000 3.650 25 V HA 0.410 4.530 4.120 0.000 0.000 0.271 25 V C 1.947 177.585 176.094 -0.760 0.000 1.281 25 V CA 0.465 62.325 62.300 -0.734 0.000 1.120 25 V CB -0.241 31.249 31.823 -0.554 0.000 0.856 25 V HN 0.091 nan 8.190 nan 0.000 0.443 26 A N 2.387 124.930 122.820 -0.462 0.000 1.917 26 A HA -0.221 4.099 4.320 0.000 0.000 0.219 26 A C 2.512 180.048 177.584 -0.080 0.000 1.182 26 A CA 2.785 54.571 52.037 -0.417 0.000 0.633 26 A CB -1.100 17.670 19.000 -0.383 0.000 0.819 26 A HN 1.076 nan 8.150 nan 0.000 0.448 27 S N -1.324 114.337 115.700 -0.064 0.000 2.515 27 S HA -0.065 4.405 4.470 0.000 0.000 0.231 27 S C 1.156 175.827 174.600 0.117 0.000 0.987 27 S CA 1.009 59.246 58.200 0.063 0.000 0.936 27 S CB -0.572 62.691 63.200 0.106 0.000 0.766 27 S HN 1.038 nan 8.310 nan 0.000 0.528 28 Y N -1.328 118.997 120.300 0.042 0.000 2.675 28 Y HA 0.753 5.303 4.550 0.000 0.000 0.248 28 Y C -0.284 175.634 175.900 0.031 0.000 1.161 28 Y CA -1.141 56.976 58.100 0.028 0.000 1.203 28 Y CB 0.033 38.503 38.460 0.017 0.000 1.262 28 Y HN 0.061 nan 8.280 nan 0.000 0.544 29 V N 1.974 121.838 119.914 -0.084 0.000 2.604 29 V HA 0.241 4.361 4.120 0.000 0.000 0.305 29 V C -0.074 176.053 176.094 0.055 0.000 1.043 29 V CA -0.525 61.754 62.300 -0.034 0.000 0.888 29 V CB 2.090 33.803 31.823 -0.183 0.000 0.995 29 V HN 0.256 nan 8.190 nan 0.000 0.429 30 D N 2.047 122.464 120.400 0.028 0.000 2.240 30 D HA 0.069 4.709 4.640 0.000 0.000 0.206 30 D C 0.207 176.511 176.300 0.005 0.000 0.963 30 D CA 1.146 55.133 54.000 -0.022 0.000 0.863 30 D CB 0.930 41.709 40.800 -0.035 0.000 0.973 30 D HN 0.309 nan 8.370 nan 0.000 0.501 31 V N 1.855 121.767 119.914 -0.003 0.000 2.588 31 V HA 0.358 4.478 4.120 0.000 0.000 0.304 31 V C -0.169 175.876 176.094 -0.081 0.000 1.042 31 V CA -0.723 61.529 62.300 -0.080 0.000 0.877 31 V CB 2.574 34.323 31.823 -0.123 0.000 0.996 31 V HN -0.091 nan 8.190 nan 0.000 0.425 32 I N 3.787 124.280 120.570 -0.127 0.000 2.339 32 I HA 0.462 4.632 4.170 0.000 0.000 0.290 32 I C 0.059 176.108 176.117 -0.114 0.000 0.994 32 I CA -0.221 60.985 61.300 -0.157 0.000 1.191 32 I CB 1.556 39.401 38.000 -0.258 0.000 1.343 32 I HN 0.720 nan 8.210 nan 0.000 0.458 33 E N 6.262 126.416 120.200 -0.077 0.000 2.151 33 E HA 0.373 4.723 4.350 0.000 0.000 0.275 33 E C -1.304 175.268 176.600 -0.048 0.000 0.936 33 E CA -0.735 55.636 56.400 -0.048 0.000 0.777 33 E CB 1.828 31.523 29.700 -0.009 0.000 1.108 33 E HN 0.360 nan 8.360 nan 0.000 0.401 34 V N 4.923 124.805 119.914 -0.053 0.000 2.370 34 V HA 0.244 4.364 4.120 0.000 0.000 0.257 34 V C 0.943 177.003 176.094 -0.056 0.000 1.064 34 V CA 0.080 62.346 62.300 -0.056 0.000 0.975 34 V CB 0.418 32.200 31.823 -0.068 0.000 1.067 34 V HN 0.759 nan 8.190 nan 0.000 0.485 35 G N 3.580 112.358 108.800 -0.038 0.000 2.594 35 G HA2 0.238 4.198 3.960 0.000 0.000 0.243 35 G HA3 0.238 4.198 3.960 0.000 0.000 0.243 35 G C 1.074 175.938 174.900 -0.059 0.000 1.229 35 G CA 0.128 45.212 45.100 -0.028 0.000 0.843 35 G HN 0.658 nan 8.290 nan 0.000 0.578 36 T N 1.613 116.128 114.554 -0.065 0.000 2.778 36 T HA -0.181 4.169 4.350 0.000 0.000 0.269 36 T C 2.379 177.060 174.700 -0.031 0.000 1.050 36 T CA 1.352 63.378 62.100 -0.124 0.000 1.137 36 T CB -0.182 68.650 68.868 -0.060 0.000 0.860 36 T HN 0.409 nan 8.240 nan 0.000 0.468 37 I N 0.308 120.900 120.570 0.037 0.000 2.226 37 I HA -0.122 4.048 4.170 0.000 0.000 0.245 37 I C 2.298 178.449 176.117 0.056 0.000 1.100 37 I CA 0.853 62.200 61.300 0.079 0.000 1.374 37 I CB -0.318 37.715 38.000 0.056 0.000 1.057 37 I HN 0.169 nan 8.210 nan 0.000 0.413 38 L N 1.068 122.297 121.223 0.009 0.000 2.072 38 L HA -0.051 4.289 4.340 0.000 0.000 0.205 38 L C 2.546 179.402 176.870 -0.025 0.000 1.079 38 L CA 1.999 56.837 54.840 -0.003 0.000 0.752 38 L CB -0.878 41.171 42.059 -0.017 0.000 0.906 38 L HN 0.168 nan 8.230 nan 0.000 0.436 39 A N -0.783 121.983 122.820 -0.089 0.000 1.883 39 A HA -0.232 4.088 4.320 0.000 0.000 0.217 39 A C 2.096 179.594 177.584 -0.142 0.000 1.186 39 A CA 2.109 54.044 52.037 -0.170 0.000 0.624 39 A CB -1.071 17.743 19.000 -0.310 0.000 0.822 39 A HN 0.452 nan 8.150 nan 0.000 0.444 40 F N -0.096 119.837 119.950 -0.028 0.000 2.259 40 F HA 0.059 4.586 4.527 0.000 0.000 0.298 40 F C 2.731 178.518 175.800 -0.022 0.000 1.088 40 F CA 0.276 58.260 58.000 -0.027 0.000 1.358 40 F CB -0.755 38.227 39.000 -0.030 0.000 1.040 40 F HN 0.265 nan 8.300 nan 0.000 0.505 41 A N -0.417 122.491 122.820 0.148 0.000 1.873 41 A HA -0.122 4.198 4.320 0.000 0.000 0.215 41 A C 2.058 179.675 177.584 0.055 0.000 1.186 41 A CA 1.811 53.897 52.037 0.082 0.000 0.616 41 A CB -0.313 18.718 19.000 0.051 0.000 0.823 41 A HN 0.266 nan 8.150 nan 0.000 0.442 42 E N -1.706 118.515 120.200 0.034 0.000 2.465 42 E HA 0.318 4.668 4.350 0.000 0.000 0.209 42 E C 1.033 177.637 176.600 0.006 0.000 0.951 42 E CA 0.636 57.044 56.400 0.015 0.000 0.997 42 E CB 0.353 30.054 29.700 0.002 0.000 1.025 42 E HN 0.715 nan 8.360 nan 0.000 0.500 46 A N 1.405 124.212 122.820 -0.021 0.000 1.877 46 A HA -0.066 4.254 4.320 0.000 0.000 0.216 46 A C 1.945 179.516 177.584 -0.021 0.000 1.186 46 A CA 1.985 54.010 52.037 -0.021 0.000 0.620 46 A CB -0.572 18.411 19.000 -0.028 0.000 0.822 46 A HN 0.090 nan 8.150 nan 0.000 0.443 47 V N 0.923 120.818 119.914 -0.031 0.000 2.307 47 V HA -0.227 3.893 4.120 0.000 0.000 0.245 47 V C 2.987 179.077 176.094 -0.008 0.000 1.045 47 V CA 2.396 64.679 62.300 -0.029 0.000 1.024 47 V CB -0.907 30.889 31.823 -0.046 0.000 0.651 47 V HN 0.801 nan 8.190 nan 0.000 0.449 48 S N -0.761 114.936 115.700 -0.004 0.000 2.406 48 S HA -0.177 4.293 4.470 0.000 0.000 0.228 48 S C 1.926 176.542 174.600 0.026 0.000 1.020 48 S CA 1.611 59.817 58.200 0.011 0.000 0.965 48 S CB -0.683 62.518 63.200 0.002 0.000 0.798 48 S HN 0.555 nan 8.310 nan 0.000 0.488 49 T N 3.196 117.758 114.554 0.013 0.000 2.708 49 T HA 0.101 4.451 4.350 0.000 0.000 0.266 49 T C 1.715 176.439 174.700 0.039 0.000 1.037 49 T CA 1.487 63.601 62.100 0.023 0.000 1.146 49 T CB -0.543 68.328 68.868 0.005 0.000 0.865 49 T HN 0.295 nan 8.240 nan 0.000 0.435 50 L N 0.546 121.785 121.223 0.027 0.000 2.141 50 L HA -0.004 4.336 4.340 0.000 0.000 0.209 50 L C 2.759 179.656 176.870 0.045 0.000 1.094 50 L CA 0.920 55.788 54.840 0.047 0.000 0.763 50 L CB -0.371 41.714 42.059 0.043 0.000 0.908 50 L HN 0.127 nan 8.230 nan 0.000 0.437 51 R N -0.274 120.246 120.500 0.034 0.000 2.096 51 R HA -0.239 4.101 4.340 0.000 0.000 0.235 51 R C 2.308 178.622 176.300 0.022 0.000 1.127 51 R CA 1.769 57.887 56.100 0.031 0.000 0.968 51 R CB -0.465 29.855 30.300 0.033 0.000 0.861 51 R HN 0.400 nan 8.270 nan 0.000 0.440 52 H N -0.008 119.033 119.070 -0.048 0.000 2.363 52 H HA 0.067 4.623 4.556 0.000 0.000 0.301 52 H C 1.255 176.507 175.328 -0.128 0.000 1.074 52 H CA 2.033 58.041 56.048 -0.067 0.000 1.354 52 H CB -0.082 29.644 29.762 -0.059 0.000 1.397 52 H HN 0.283 nan 8.280 nan 0.000 0.516 53 N N -0.108 118.438 118.700 -0.257 0.000 2.309 53 N HA -0.089 4.651 4.740 0.000 0.000 0.182 53 N C -0.111 174.914 175.510 -0.808 0.000 1.018 53 N CA 1.062 53.780 53.050 -0.554 0.000 0.876 53 N CB 0.018 38.146 38.487 -0.598 0.000 0.972 53 N HN 0.597 nan 8.380 nan 0.000 0.434 54 H N -1.168 117.830 119.070 -0.119 0.000 2.439 54 H HA 0.193 4.749 4.556 -0.000 0.000 0.228 54 H C -1.747 173.568 175.328 -0.022 0.000 1.423 54 H CA -1.165 54.838 56.048 -0.075 0.000 1.386 54 H CB 1.394 31.053 29.762 -0.172 0.000 1.641 54 H HN 0.077 nan 8.280 nan 0.000 0.508 55 P HA -0.119 nan 4.420 nan 0.000 0.226 55 P C 0.398 177.712 177.300 0.023 0.000 1.153 55 P CA 0.956 64.054 63.100 -0.004 0.000 0.777 55 P CB 0.581 32.247 31.700 -0.057 0.000 0.794 56 N N -1.327 117.409 118.700 0.059 0.000 2.280 56 N HA 0.020 4.760 4.740 0.000 0.000 0.192 56 N C 0.090 175.563 175.510 -0.060 0.000 1.109 56 N CA 0.167 53.212 53.050 -0.007 0.000 0.855 56 N CB -0.243 38.221 38.487 -0.039 0.000 0.974 56 N HN 0.357 nan 8.380 nan 0.000 0.482 57 H N 0.059 119.090 119.070 -0.066 0.000 2.472 57 H HA 0.373 4.929 4.556 -0.000 0.000 0.335 57 H C 0.375 175.596 175.328 -0.177 0.000 1.136 57 H CA -0.489 55.486 56.048 -0.122 0.000 1.264 57 H CB 1.377 31.057 29.762 -0.137 0.000 1.486 57 H HN -0.090 nan 8.280 nan 0.000 0.517 58 I N 2.991 123.463 120.570 -0.163 0.000 2.662 58 I HA -0.083 4.087 4.170 0.000 0.000 0.285 58 I C -0.369 175.557 176.117 -0.318 0.000 1.161 58 I CA 0.310 61.381 61.300 -0.381 0.000 1.415 58 I CB 0.061 37.633 38.000 -0.712 0.000 1.385 58 I HN 0.181 nan 8.210 nan 0.000 0.552 59 L N 8.670 129.719 121.223 -0.289 0.000 2.322 59 L HA 0.582 4.922 4.340 0.000 0.000 0.281 59 L C -0.543 176.214 176.870 -0.187 0.000 1.014 59 L CA -0.311 54.416 54.840 -0.189 0.000 0.815 59 L CB 1.604 43.607 42.059 -0.093 0.000 1.247 59 L HN 0.271 nan 8.230 nan 0.000 0.421 60 V N 4.015 123.857 119.914 -0.120 0.000 2.513 60 V HA 0.400 4.520 4.120 0.000 0.000 0.299 60 V C -0.469 175.601 176.094 -0.039 0.000 1.035 60 V CA -0.686 61.601 62.300 -0.022 0.000 0.889 60 V CB 1.615 33.470 31.823 0.054 0.000 0.988 60 V HN 0.915 nan 8.190 nan 0.000 0.440 61 C N 4.370 123.638 119.300 -0.052 0.000 2.271 61 C HA 0.597 5.057 4.460 0.000 0.000 0.323 61 C C -0.035 174.894 174.990 -0.102 0.000 1.245 61 C CA -0.432 58.525 59.018 -0.101 0.000 1.548 61 C CB -0.174 27.474 27.740 -0.154 0.000 2.214 61 C HN 1.016 nan 8.230 nan 0.000 0.477 65 T N 0.994 115.495 114.554 -0.089 0.000 2.800 65 T HA -0.049 4.301 4.350 0.000 0.000 0.283 65 T C 1.138 175.813 174.700 -0.041 0.000 0.999 65 T CA 0.881 62.943 62.100 -0.062 0.000 1.176 65 T CB 0.690 69.518 68.868 -0.068 0.000 0.973 65 T HN 0.189 nan 8.240 nan 0.000 0.519 66 T N 1.836 116.381 114.554 -0.016 0.000 2.978 66 T HA 0.189 4.539 4.350 0.000 0.000 0.248 66 T C 0.341 175.055 174.700 0.023 0.000 1.018 66 T CA -0.060 62.042 62.100 0.003 0.000 1.026 66 T CB 0.354 69.223 68.868 0.002 0.000 1.032 66 T HN 0.603 nan 8.240 nan 0.000 0.485 67 D N -1.440 118.971 120.400 0.018 0.000 2.692 67 D HA 0.441 5.081 4.640 0.000 0.000 0.290 67 D C 0.147 176.456 176.300 0.015 0.000 1.281 67 D CA 0.504 54.518 54.000 0.023 0.000 0.804 67 D CB 1.218 42.032 40.800 0.022 0.000 1.331 67 D HN 0.184 nan 8.370 nan 0.000 0.432 68 G N 0.022 108.831 108.800 0.016 0.000 2.305 68 G HA2 -0.216 3.744 3.960 0.000 0.000 0.287 68 G HA3 -0.216 3.744 3.960 0.000 0.000 0.287 68 G C 1.003 175.909 174.900 0.010 0.000 1.036 68 G CA 1.198 46.306 45.100 0.013 0.000 0.887 68 G HN 0.672 nan 8.290 nan 0.000 0.505 69 G N 0.227 109.037 108.800 0.016 0.000 2.421 69 G HA2 0.162 4.122 3.960 0.000 0.000 0.216 69 G HA3 0.162 4.122 3.960 0.000 0.000 0.216 69 G C 2.029 176.944 174.900 0.024 0.000 1.171 69 G CA 2.275 47.383 45.100 0.014 0.000 0.775 69 G HN 1.570 nan 8.290 nan 0.000 0.543 70 A N 0.737 123.578 122.820 0.034 0.000 1.892 70 A HA -0.040 4.280 4.320 0.000 0.000 0.218 70 A C 2.426 180.033 177.584 0.040 0.000 1.188 70 A CA 1.566 53.629 52.037 0.044 0.000 0.631 70 A CB -0.395 18.629 19.000 0.039 0.000 0.822 70 A HN 0.395 nan 8.150 nan 0.000 0.447 71 I N -0.694 119.891 120.570 0.024 0.000 2.233 71 I HA -0.211 3.959 4.170 0.000 0.000 0.243 71 I C 2.421 178.540 176.117 0.004 0.000 1.093 71 I CA 1.004 62.314 61.300 0.017 0.000 1.380 71 I CB -0.309 37.699 38.000 0.012 0.000 1.067 71 I HN 0.272 nan 8.210 nan 0.000 0.413 72 L N -0.227 120.989 121.223 -0.012 0.000 2.046 72 L HA -0.202 4.138 4.340 0.000 0.000 0.208 72 L C 2.700 179.521 176.870 -0.080 0.000 1.077 72 L CA 1.215 56.027 54.840 -0.046 0.000 0.747 72 L CB -0.527 41.498 42.059 -0.056 0.000 0.896 72 L HN 0.182 nan 8.230 nan 0.000 0.432 73 S N -0.866 114.799 115.700 -0.058 0.000 2.356 73 S HA -0.155 4.315 4.470 0.000 0.000 0.223 73 S C 1.312 175.911 174.600 -0.002 0.000 1.032 73 S CA 0.734 58.875 58.200 -0.098 0.000 1.005 73 S CB -0.214 63.033 63.200 0.078 0.000 0.867 73 S HN 0.290 nan 8.310 nan 0.000 0.449 77 F N 1.911 121.862 119.950 0.001 0.000 2.146 77 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 77 F C 2.212 178.014 175.800 0.003 0.000 1.096 77 F CA 1.864 59.868 58.000 0.007 0.000 1.275 77 F CB -0.393 38.616 39.000 0.015 0.000 1.008 77 F HN 0.359 nan 8.300 nan 0.000 0.480 78 E N -0.131 120.178 120.200 0.182 0.000 2.204 78 E HA -0.155 4.195 4.350 0.000 0.000 0.195 78 E C 2.251 178.888 176.600 0.062 0.000 0.990 78 E CA 0.890 57.349 56.400 0.100 0.000 0.821 78 E CB -0.272 29.469 29.700 0.068 0.000 0.750 78 E HN 0.358 nan 8.360 nan 0.000 0.477 79 A N -0.088 122.757 122.820 0.042 0.000 2.119 79 A HA 0.164 4.484 4.320 0.000 0.000 0.216 79 A C 1.802 179.402 177.584 0.027 0.000 1.152 79 A CA 1.168 53.216 52.037 0.018 0.000 0.708 79 A CB 0.050 19.042 19.000 -0.013 0.000 0.805 79 A HN 0.370 nan 8.150 nan 0.000 0.460 80 G N -2.556 106.277 108.800 0.054 0.000 2.318 80 G HA2 0.227 4.187 3.960 0.000 0.000 0.172 80 G HA3 0.227 4.187 3.960 0.000 0.000 0.172 80 G C 0.428 175.366 174.900 0.064 0.000 1.002 80 G CA -0.005 45.130 45.100 0.058 0.000 0.697 80 G HN 1.429 nan 8.290 nan 0.000 0.483 81 A N 0.667 123.521 122.820 0.057 0.000 2.565 81 A HA 0.452 4.772 4.320 0.000 0.000 0.237 81 A C 1.194 178.904 177.584 0.211 0.000 1.053 81 A CA 1.257 53.326 52.037 0.053 0.000 0.755 81 A CB 0.246 19.201 19.000 -0.076 0.000 0.980 81 A HN 0.244 nan 8.150 nan 0.000 0.506 82 D N 0.824 121.293 120.400 0.114 0.000 2.259 82 D HA 0.027 4.667 4.640 0.000 0.000 0.216 82 D C -0.192 176.403 176.300 0.490 0.000 0.961 82 D CA 1.019 55.121 54.000 0.170 0.000 0.878 82 D CB 0.126 40.828 40.800 -0.164 0.000 1.009 82 D HN 0.667 nan 8.370 nan 0.000 0.490 83 W N 1.314 122.703 121.300 0.148 0.000 2.761 83 W HA 0.541 5.202 4.660 0.000 0.000 0.340 83 W C 0.121 176.624 176.519 -0.027 0.000 1.072 83 W CA -1.408 56.000 57.345 0.105 0.000 1.215 83 W CB 0.757 30.235 29.460 0.031 0.000 1.420 83 W HN -0.246 nan 8.180 nan 0.000 0.519 84 I N -0.175 120.480 120.570 0.142 0.000 2.828 84 I HA 0.770 4.940 4.170 0.000 0.000 0.302 84 I C -0.078 176.016 176.117 -0.039 0.000 1.101 84 I CA -0.946 60.313 61.300 -0.067 0.000 1.031 84 I CB 2.364 40.167 38.000 -0.327 0.000 1.231 84 I HN 0.292 nan 8.210 nan 0.000 0.427 85 T N 1.872 116.384 114.554 -0.069 0.000 2.829 85 T HA 0.738 5.088 4.350 0.000 0.000 0.282 85 T C -0.447 174.189 174.700 -0.106 0.000 0.990 85 T CA -0.591 61.463 62.100 -0.078 0.000 1.028 85 T CB 1.617 70.457 68.868 -0.046 0.000 0.951 85 T HN 0.502 nan 8.240 nan 0.000 0.460 86 V N 2.635 122.470 119.914 -0.131 0.000 2.588 86 V HA 0.545 4.665 4.120 0.000 0.000 0.304 86 V C 0.526 176.521 176.094 -0.165 0.000 1.042 86 V CA -1.036 61.181 62.300 -0.138 0.000 0.877 86 V CB 1.878 33.614 31.823 -0.144 0.000 0.996 86 V HN 1.138 nan 8.190 nan 0.000 0.425 87 S N 3.161 118.791 115.700 -0.116 0.000 2.549 87 S HA 0.319 4.789 4.470 0.000 0.000 0.283 87 S C 1.517 176.049 174.600 -0.113 0.000 1.320 87 S CA 0.192 58.339 58.200 -0.089 0.000 1.058 87 S CB 1.243 64.407 63.200 -0.060 0.000 0.882 87 S HN 1.129 nan 8.310 nan 0.000 0.498 88 A N 4.572 127.331 122.820 -0.102 0.000 2.032 88 A HA 0.018 4.338 4.320 0.000 0.000 0.221 88 A C 2.178 179.857 177.584 0.158 0.000 1.165 88 A CA 1.851 53.880 52.037 -0.014 0.000 0.645 88 A CB -1.058 18.018 19.000 0.128 0.000 0.807 88 A HN 1.226 nan 8.150 nan 0.000 0.453 89 A N -0.696 122.192 122.820 0.114 0.000 2.208 89 A HA 0.549 4.869 4.320 0.000 0.000 0.209 89 A C 1.337 178.982 177.584 0.102 0.000 1.161 89 A CA 0.677 52.788 52.037 0.124 0.000 0.782 89 A CB -0.799 18.259 19.000 0.097 0.000 0.816 89 A HN 1.027 nan 8.150 nan 0.000 0.477 90 A N 0.062 122.924 122.820 0.069 0.000 2.511 90 A HA 0.337 4.657 4.320 0.000 0.000 0.242 90 A C 0.214 177.875 177.584 0.128 0.000 1.069 90 A CA -0.133 51.951 52.037 0.078 0.000 0.763 90 A CB -0.451 18.566 19.000 0.028 0.000 1.001 90 A HN 0.645 nan 8.150 nan 0.000 0.498 91 H N 1.471 120.581 119.070 0.066 0.000 2.972 91 H HA 0.084 4.640 4.556 0.000 0.000 0.343 91 H C 1.077 176.459 175.328 0.090 0.000 1.054 91 H CA 0.494 56.589 56.048 0.079 0.000 1.412 91 H CB 0.314 30.110 29.762 0.057 0.000 1.385 91 H HN 0.566 nan 8.280 nan 0.000 0.600 92 I N 4.161 124.547 120.570 -0.306 0.000 2.315 92 I HA -0.276 3.894 4.170 0.000 0.000 0.251 92 I C 2.119 178.298 176.117 0.104 0.000 1.125 92 I CA 2.027 63.290 61.300 -0.062 0.000 1.392 92 I CB -0.711 37.215 38.000 -0.122 0.000 1.065 92 I HN 0.823 nan 8.210 nan 0.000 0.424 93 A N -1.336 121.677 122.820 0.322 0.000 1.930 93 A HA -0.181 4.139 4.320 0.000 0.000 0.217 93 A C 2.349 180.036 177.584 0.171 0.000 1.175 93 A CA 2.226 54.423 52.037 0.267 0.000 0.627 93 A CB -1.174 18.000 19.000 0.290 0.000 0.815 93 A HN 0.440 nan 8.150 nan 0.000 0.443 94 T N 0.371 115.036 114.554 0.185 0.000 2.777 94 T HA -0.070 4.280 4.350 0.000 0.000 0.266 94 T C 1.782 176.527 174.700 0.075 0.000 1.040 94 T CA 1.471 63.635 62.100 0.106 0.000 1.141 94 T CB -0.403 68.525 68.868 0.099 0.000 0.868 94 T HN 0.437 nan 8.240 nan 0.000 0.444 95 I N 1.409 122.025 120.570 0.076 0.000 2.208 95 I HA -0.210 3.960 4.170 0.000 0.000 0.245 95 I C 2.908 179.058 176.117 0.055 0.000 1.097 95 I CA 1.210 62.535 61.300 0.042 0.000 1.363 95 I CB -0.495 37.529 38.000 0.041 0.000 1.051 95 I HN 0.191 nan 8.210 nan 0.000 0.413 96 A N 0.739 123.605 122.820 0.075 0.000 1.902 96 A HA -0.147 4.173 4.320 0.000 0.000 0.217 96 A C 2.547 180.168 177.584 0.062 0.000 1.181 96 A CA 1.833 53.911 52.037 0.069 0.000 0.623 96 A CB -0.818 18.227 19.000 0.075 0.000 0.818 96 A HN 0.437 nan 8.150 nan 0.000 0.443 97 A N -1.048 121.810 122.820 0.065 0.000 1.933 97 A HA -0.147 4.173 4.320 0.000 0.000 0.218 97 A C 2.281 179.904 177.584 0.065 0.000 1.175 97 A CA 1.647 53.719 52.037 0.059 0.000 0.628 97 A CB -1.194 17.839 19.000 0.055 0.000 0.814 97 A HN 0.605 nan 8.150 nan 0.000 0.444 98 C N -0.773 118.566 119.300 0.065 0.000 2.453 98 C HA -0.034 4.426 4.460 0.000 0.000 0.277 98 C C 2.675 177.733 174.990 0.114 0.000 1.262 98 C CA 1.478 60.548 59.018 0.087 0.000 1.718 98 C CB -0.775 26.996 27.740 0.051 0.000 2.031 98 C HN 0.700 nan 8.230 nan 0.000 0.480 99 K N 1.852 122.297 120.400 0.075 0.000 2.148 99 K HA -0.130 4.190 4.320 0.000 0.000 0.204 99 K C 1.998 178.625 176.600 0.045 0.000 1.050 99 K CA 1.489 57.813 56.287 0.060 0.000 0.942 99 K CB -0.395 32.131 32.500 0.042 0.000 0.724 99 K HN 0.506 nan 8.250 nan 0.000 0.446 100 K N -0.153 120.275 120.400 0.047 0.000 2.025 100 K HA -0.078 4.242 4.320 0.000 0.000 0.207 100 K C 1.752 178.365 176.600 0.022 0.000 1.049 100 K CA 1.466 57.771 56.287 0.030 0.000 0.933 100 K CB -0.074 32.446 32.500 0.034 0.000 0.714 100 K HN 0.009 nan 8.250 nan 0.000 0.438 101 V N 1.593 121.541 119.914 0.057 0.000 2.332 101 V HA -0.271 3.849 4.120 0.000 0.000 0.248 101 V C 2.505 178.584 176.094 -0.026 0.000 1.055 101 V CA 2.032 64.374 62.300 0.069 0.000 1.038 101 V CB -0.849 31.076 31.823 0.170 0.000 0.651 101 V HN 0.519 nan 8.190 nan 0.000 0.450 102 A N -0.011 122.814 122.820 0.008 0.000 1.883 102 A HA -0.272 4.048 4.320 0.000 0.000 0.217 102 A C 2.006 179.427 177.584 -0.272 0.000 1.186 102 A CA 2.158 54.027 52.037 -0.279 0.000 0.624 102 A CB -0.682 18.335 19.000 0.028 0.000 0.822 102 A HN 0.542 nan 8.150 nan 0.000 0.444 103 D N -0.724 119.607 120.400 -0.116 0.000 2.117 103 D HA -0.158 4.482 4.640 0.000 0.000 0.197 103 D C 1.909 178.149 176.300 -0.100 0.000 0.987 103 D CA 1.431 55.377 54.000 -0.090 0.000 0.829 103 D CB -0.412 40.363 40.800 -0.041 0.000 0.961 103 D HN 0.722 nan 8.370 nan 0.000 0.460 104 E N 0.213 120.360 120.200 -0.089 0.000 2.118 104 E HA -0.135 4.215 4.350 0.000 0.000 0.195 104 E C 1.457 177.988 176.600 -0.115 0.000 0.992 104 E CA 0.681 57.035 56.400 -0.076 0.000 0.804 104 E CB 0.025 29.698 29.700 -0.045 0.000 0.741 104 E HN 0.262 nan 8.360 nan 0.000 0.458 105 L N 0.365 121.461 121.223 -0.213 0.000 2.700 105 L HA 0.207 4.547 4.340 0.000 0.000 0.234 105 L C -0.237 176.456 176.870 -0.294 0.000 1.156 105 L CA -0.081 54.607 54.840 -0.253 0.000 0.946 105 L CB -0.314 41.552 42.059 -0.321 0.000 1.216 105 L HN 0.119 nan 8.230 nan 0.000 0.493 106 N N 0.253 118.808 118.700 -0.242 0.000 2.740 106 N HA -0.167 4.573 4.740 0.000 0.000 0.248 106 N C 0.357 175.751 175.510 -0.192 0.000 1.062 106 N CA 0.551 53.501 53.050 -0.167 0.000 0.704 106 N CB -0.941 37.492 38.487 -0.090 0.000 0.968 106 N HN 0.565 nan 8.380 nan 0.000 0.547 107 G N -0.679 107.886 108.800 -0.392 0.000 2.887 107 G HA2 0.711 4.671 3.960 0.000 0.000 0.277 107 G HA3 0.711 4.671 3.960 0.000 0.000 0.277 107 G C -0.755 174.153 174.900 0.013 0.000 1.346 107 G CA -0.467 44.503 45.100 -0.216 0.000 1.058 107 G HN 0.130 nan 8.290 nan 0.000 0.535 108 E N -1.005 119.372 120.200 0.294 0.000 2.393 108 E HA 0.393 4.743 4.350 0.000 0.000 0.273 108 E C -1.030 175.675 176.600 0.174 0.000 0.918 108 E CA -0.753 55.724 56.400 0.129 0.000 0.773 108 E CB 2.603 32.230 29.700 -0.122 0.000 1.275 108 E HN 0.108 nan 8.360 nan 0.000 0.451 109 I N 1.686 122.271 120.570 0.026 0.000 2.460 109 I HA 0.277 4.447 4.170 0.000 0.000 0.298 109 I C -0.224 175.807 176.117 -0.143 0.000 0.989 109 I CA -0.490 60.803 61.300 -0.011 0.000 1.173 109 I CB 1.504 39.498 38.000 -0.010 0.000 1.338 109 I HN 0.445 nan 8.210 nan 0.000 0.456 110 Q N 4.817 124.525 119.800 -0.153 0.000 2.323 110 Q HA 0.543 4.883 4.340 0.000 0.000 0.271 110 Q C -1.084 174.775 176.000 -0.235 0.000 1.048 110 Q CA -0.824 54.852 55.803 -0.211 0.000 0.792 110 Q CB 3.270 31.898 28.738 -0.182 0.000 1.280 110 Q HN 0.365 nan 8.270 nan 0.000 0.441 111 I N 2.260 122.630 120.570 -0.333 0.000 2.325 111 I HA 0.155 4.325 4.170 0.000 0.000 0.291 111 I C 0.339 176.248 176.117 -0.346 0.000 1.019 111 I CA -0.285 60.713 61.300 -0.503 0.000 1.302 111 I CB 0.963 38.330 38.000 -1.055 0.000 1.401 111 I HN 0.532 nan 8.210 nan 0.000 0.485 112 E N 6.889 126.959 120.200 -0.217 0.000 2.105 112 E HA 0.293 4.643 4.350 0.000 0.000 0.285 112 E C -0.169 176.406 176.600 -0.042 0.000 1.055 112 E CA -0.405 55.990 56.400 -0.008 0.000 0.843 112 E CB 1.453 31.245 29.700 0.153 0.000 1.067 112 E HN 0.419 nan 8.360 nan 0.000 0.398 113 I N 4.990 125.433 120.570 -0.212 0.000 2.329 113 I HA 0.106 4.276 4.170 0.000 0.000 0.295 113 I C -0.405 175.398 176.117 -0.523 0.000 1.109 113 I CA 0.122 61.159 61.300 -0.438 0.000 1.297 113 I CB -0.195 37.353 38.000 -0.752 0.000 1.433 113 I HN 0.340 nan 8.210 nan 0.000 0.509 114 Y N 3.645 123.848 120.300 -0.161 0.000 2.609 114 Y HA 0.741 5.291 4.550 -0.000 0.000 0.342 114 Y C 0.734 176.713 175.900 0.130 0.000 1.058 114 Y CA -0.367 57.711 58.100 -0.037 0.000 1.055 114 Y CB 2.096 40.511 38.460 -0.075 0.000 1.292 114 Y HN 0.696 nan 8.280 nan 0.000 0.476 115 G N 1.287 110.286 108.800 0.330 0.000 2.660 115 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 115 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 115 G C -0.942 174.132 174.900 0.290 0.000 1.345 115 G CA -0.820 44.440 45.100 0.266 0.000 0.877 115 G HN 0.616 nan 8.290 nan 0.000 0.549 116 N N 2.123 120.939 118.700 0.194 0.000 3.254 116 N HA 0.141 4.881 4.740 0.000 0.000 0.308 116 N C 0.704 176.295 175.510 0.135 0.000 1.281 116 N CA 0.434 53.549 53.050 0.108 0.000 1.212 116 N CB -0.450 38.071 38.487 0.057 0.000 1.478 116 N HN 0.600 nan 8.380 nan 0.000 0.548 117 W N 1.184 122.535 121.300 0.085 0.000 2.237 117 W HA 0.439 5.099 4.660 -0.000 0.000 0.335 117 W C 0.156 176.704 176.519 0.049 0.000 1.230 117 W CA -0.565 56.845 57.345 0.109 0.000 1.253 117 W CB -0.098 29.480 29.460 0.197 0.000 1.129 117 W HN 0.048 nan 8.180 nan 0.000 0.590 121 D N 1.609 121.844 120.400 -0.275 0.000 2.117 121 D HA -0.088 4.552 4.640 0.000 0.000 0.197 121 D C 1.645 177.195 176.300 -1.249 0.000 0.987 121 D CA 1.595 55.304 54.000 -0.486 0.000 0.829 121 D CB -0.048 40.629 40.800 -0.204 0.000 0.961 121 D HN 0.365 nan 8.370 nan 0.000 0.460 122 A N 1.027 123.178 122.820 -1.116 0.000 1.933 122 A HA -0.210 4.110 4.320 0.000 0.000 0.218 122 A C 2.074 179.322 177.584 -0.560 0.000 1.175 122 A CA 1.567 52.885 52.037 -1.199 0.000 0.628 122 A CB -0.364 18.396 19.000 -0.400 0.000 0.814 122 A HN 0.161 nan 8.150 nan 0.000 0.444 123 K N -0.100 120.090 120.400 -0.350 0.000 2.097 123 K HA 0.024 4.344 4.320 0.000 0.000 0.205 123 K C 2.217 178.721 176.600 -0.160 0.000 1.050 123 K CA 1.061 57.242 56.287 -0.176 0.000 0.938 123 K CB -0.333 32.096 32.500 -0.119 0.000 0.718 123 K HN 0.423 nan 8.250 nan 0.000 0.442 124 A N 0.987 123.660 122.820 -0.245 0.000 1.940 124 A HA -0.164 4.156 4.320 0.000 0.000 0.219 124 A C 1.597 179.193 177.584 0.020 0.000 1.176 124 A CA 1.265 53.228 52.037 -0.123 0.000 0.631 124 A CB -0.712 18.212 19.000 -0.127 0.000 0.814 124 A HN 0.375 nan 8.150 nan 0.000 0.446 125 W N -0.311 120.994 121.300 0.008 0.000 2.379 125 W HA -0.036 4.624 4.660 -0.000 0.000 0.307 125 W C 2.218 178.731 176.519 -0.009 0.000 1.200 125 W CA 0.743 58.086 57.345 -0.004 0.000 1.297 125 W CB -1.581 27.873 29.460 -0.011 0.000 1.140 125 W HN 0.157 nan 8.180 nan 0.000 0.507 126 V N 0.920 120.940 119.914 0.177 0.000 2.407 126 V HA -0.268 3.852 4.120 0.000 0.000 0.248 126 V C 2.000 178.130 176.094 0.061 0.000 1.055 126 V CA 2.221 64.579 62.300 0.096 0.000 1.049 126 V CB -0.818 31.034 31.823 0.048 0.000 0.662 126 V HN -0.001 nan 8.190 nan 0.000 0.455 127 D N -0.015 120.413 120.400 0.046 0.000 2.219 127 D HA -0.067 4.573 4.640 0.000 0.000 0.205 127 D C 1.855 178.182 176.300 0.045 0.000 0.970 127 D CA 0.985 55.004 54.000 0.032 0.000 0.851 127 D CB -0.077 40.734 40.800 0.018 0.000 0.943 127 D HN 0.365 nan 8.370 nan 0.000 0.488 128 L N -0.625 120.641 121.223 0.071 0.000 2.610 128 L HA 0.114 4.454 4.340 0.000 0.000 0.232 128 L C 1.497 178.397 176.870 0.050 0.000 1.149 128 L CA 0.428 55.307 54.840 0.066 0.000 0.872 128 L CB -0.162 41.953 42.059 0.093 0.000 0.992 128 L HN 0.102 nan 8.230 nan 0.000 0.447 129 G N 0.716 109.543 108.800 0.045 0.000 2.143 129 G HA2 -0.286 3.674 3.960 0.000 0.000 0.249 129 G HA3 -0.286 3.674 3.960 0.000 0.000 0.249 129 G C 0.220 175.132 174.900 0.020 0.000 0.981 129 G CA -0.223 44.893 45.100 0.027 0.000 0.665 129 G HN 0.311 nan 8.290 nan 0.000 0.528 130 I N 1.770 122.366 120.570 0.043 0.000 2.371 130 I HA 0.377 4.547 4.170 0.000 0.000 0.290 130 I C 1.518 177.647 176.117 0.020 0.000 1.028 130 I CA 0.595 61.906 61.300 0.019 0.000 1.345 130 I CB 1.405 39.428 38.000 0.038 0.000 1.407 130 I HN 0.232 nan 8.210 nan 0.000 0.501 131 T N 1.296 115.827 114.554 -0.038 0.000 3.145 131 T HA 0.274 4.624 4.350 0.000 0.000 0.281 131 T C 0.344 174.987 174.700 -0.094 0.000 1.003 131 T CA -0.360 61.717 62.100 -0.040 0.000 0.901 131 T CB 0.116 68.954 68.868 -0.050 0.000 1.112 131 T HN 0.534 nan 8.240 nan 0.000 0.535 132 Q N 0.731 120.443 119.800 -0.147 0.000 2.337 132 Q HA 0.783 5.123 4.340 0.000 0.000 0.266 132 Q C -1.274 174.620 176.000 -0.177 0.000 1.023 132 Q CA -0.918 54.756 55.803 -0.215 0.000 0.829 132 Q CB 2.379 30.891 28.738 -0.377 0.000 1.306 132 Q HN 0.495 nan 8.270 nan 0.000 0.449 133 A N 2.470 125.197 122.820 -0.155 0.000 2.572 133 A HA 0.652 4.972 4.320 0.000 0.000 0.295 133 A C -1.309 176.190 177.584 -0.143 0.000 1.072 133 A CA -0.653 51.291 52.037 -0.155 0.000 0.691 133 A CB 1.261 20.221 19.000 -0.067 0.000 1.291 133 A HN 0.566 nan 8.150 nan 0.000 0.404 134 I N 1.514 121.995 120.570 -0.149 0.000 2.312 134 I HA 0.246 4.416 4.170 0.000 0.000 0.290 134 I C -0.878 175.151 176.117 -0.147 0.000 1.008 134 I CA -0.315 60.894 61.300 -0.152 0.000 1.226 134 I CB 0.418 38.346 38.000 -0.122 0.000 1.371 134 I HN 0.690 nan 8.210 nan 0.000 0.468 135 Y N 6.156 126.308 120.300 -0.247 0.000 2.356 135 Y HA 0.360 4.910 4.550 0.000 0.000 0.334 135 Y C 0.136 175.947 175.900 -0.149 0.000 0.958 135 Y CA -0.376 57.630 58.100 -0.156 0.000 1.196 135 Y CB 0.566 38.981 38.460 -0.075 0.000 1.137 135 Y HN 0.465 nan 8.280 nan 0.000 0.485 136 H N 5.801 124.698 119.070 -0.289 0.000 2.527 136 H HA 0.235 4.791 4.556 0.000 0.000 0.321 136 H C 0.098 175.349 175.328 -0.128 0.000 1.087 136 H CA -0.711 55.246 56.048 -0.152 0.000 1.337 136 H CB 1.077 30.641 29.762 -0.330 0.000 1.440 136 H HN 0.599 nan 8.280 nan 0.000 0.490 137 R N 2.091 122.586 120.500 -0.008 0.000 2.500 137 R HA -0.118 4.222 4.340 0.000 0.000 0.281 137 R C 0.202 176.362 176.300 -0.234 0.000 0.953 137 R CA 0.185 55.995 56.100 -0.484 0.000 1.108 137 R CB 0.339 30.110 30.300 -0.882 0.000 0.901 137 R HN 0.649 nan 8.270 nan 0.000 0.410 138 S N 2.859 118.466 115.700 -0.156 0.000 2.575 138 S HA -0.052 4.418 4.470 0.000 0.000 0.295 138 S C 1.253 175.797 174.600 -0.092 0.000 1.267 138 S CA -0.232 57.925 58.200 -0.072 0.000 1.074 138 S CB 0.989 64.196 63.200 0.012 0.000 0.829 138 S HN 0.711 nan 8.310 nan 0.000 0.497 139 R N 3.706 124.167 120.500 -0.065 0.000 2.096 139 R HA -0.056 4.284 4.340 0.000 0.000 0.235 139 R C 1.394 177.675 176.300 -0.031 0.000 1.127 139 R CA 2.235 58.307 56.100 -0.046 0.000 0.968 139 R CB -0.686 29.600 30.300 -0.023 0.000 0.861 139 R HN 0.773 nan 8.270 nan 0.000 0.440 140 D N -0.003 120.386 120.400 -0.017 0.000 2.104 140 D HA -0.156 4.484 4.640 0.000 0.000 0.194 140 D C 1.674 177.963 176.300 -0.018 0.000 0.994 140 D CA 1.870 55.865 54.000 -0.009 0.000 0.830 140 D CB -0.415 40.388 40.800 0.003 0.000 0.959 140 D HN 0.378 nan 8.370 nan 0.000 0.452 141 A N 0.890 123.691 122.820 -0.032 0.000 1.902 141 A HA -0.202 4.118 4.320 0.000 0.000 0.217 141 A C 2.096 179.645 177.584 -0.059 0.000 1.181 141 A CA 1.537 53.548 52.037 -0.043 0.000 0.623 141 A CB -0.542 18.422 19.000 -0.060 0.000 0.818 141 A HN 0.207 nan 8.150 nan 0.000 0.443 142 E N -0.204 119.948 120.200 -0.080 0.000 2.058 142 E HA -0.186 4.164 4.350 0.000 0.000 0.194 142 E C 1.934 178.514 176.600 -0.034 0.000 0.997 142 E CA 1.339 57.698 56.400 -0.068 0.000 0.801 142 E CB -0.322 29.339 29.700 -0.066 0.000 0.746 142 E HN 0.626 nan 8.360 nan 0.000 0.450 143 L N 0.207 121.415 121.223 -0.024 0.000 2.131 143 L HA -0.142 4.198 4.340 0.000 0.000 0.210 143 L C 2.319 179.184 176.870 -0.008 0.000 1.092 143 L CA 0.871 55.705 54.840 -0.011 0.000 0.759 143 L CB -0.250 41.804 42.059 -0.007 0.000 0.903 143 L HN 0.127 nan 8.230 nan 0.000 0.435 144 A N -0.654 122.160 122.820 -0.010 0.000 2.238 144 A HA 0.282 4.602 4.320 0.000 0.000 0.208 144 A C 1.729 179.312 177.584 -0.002 0.000 1.177 144 A CA 0.695 52.729 52.037 -0.004 0.000 0.804 144 A CB -0.367 18.632 19.000 -0.002 0.000 0.823 144 A HN 0.502 nan 8.150 nan 0.000 0.482 145 G N -0.127 108.668 108.800 -0.007 0.000 2.143 145 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 145 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 145 G C 0.230 175.130 174.900 0.000 0.000 0.991 145 G CA 0.357 45.456 45.100 -0.002 0.000 0.689 145 G HN 1.366 nan 8.290 nan 0.000 0.522 146 I N -1.334 119.230 120.570 -0.009 0.000 2.498 146 I HA 0.833 5.003 4.170 0.000 0.000 0.301 146 I C 1.015 177.119 176.117 -0.022 0.000 0.984 146 I CA -0.499 60.801 61.300 -0.001 0.000 1.204 146 I CB 1.493 39.497 38.000 0.006 0.000 1.362 146 I HN 0.058 nan 8.210 nan 0.000 0.471 147 G N 4.452 113.256 108.800 0.007 0.000 3.048 147 G HA2 0.098 4.058 3.960 0.000 0.000 0.151 147 G HA3 0.098 4.058 3.960 0.000 0.000 0.151 147 G C -1.170 173.685 174.900 -0.075 0.000 1.803 147 G CA -0.532 44.563 45.100 -0.008 0.000 1.047 147 G HN 0.727 nan 8.290 nan 0.000 0.513 148 W N 1.215 122.547 121.300 0.054 0.000 2.338 148 W HA 0.498 5.158 4.660 0.000 0.000 0.307 148 W C 0.754 177.292 176.519 0.032 0.000 1.167 148 W CA -0.390 56.997 57.345 0.070 0.000 1.208 148 W CB 1.129 30.607 29.460 0.031 0.000 1.228 148 W HN 0.531 nan 8.180 nan 0.000 0.499 149 T N -1.159 113.549 114.554 0.257 0.000 2.912 149 T HA 0.269 4.619 4.350 0.000 0.000 0.280 149 T C 0.994 175.788 174.700 0.156 0.000 0.989 149 T CA -0.576 61.619 62.100 0.159 0.000 0.995 149 T CB 1.505 70.442 68.868 0.114 0.000 1.077 149 T HN 0.339 nan 8.240 nan 0.000 0.531 150 T N 0.618 115.228 114.554 0.093 0.000 2.788 150 T HA -0.107 4.243 4.350 0.000 0.000 0.268 150 T C 1.560 176.309 174.700 0.081 0.000 1.044 150 T CA 1.825 63.964 62.100 0.064 0.000 1.139 150 T CB -0.614 68.277 68.868 0.038 0.000 0.867 150 T HN 0.874 nan 8.240 nan 0.000 0.454 151 D N 1.008 121.464 120.400 0.093 0.000 2.123 151 D HA -0.129 4.511 4.640 0.000 0.000 0.196 151 D C 1.843 178.240 176.300 0.162 0.000 0.992 151 D CA 1.077 55.139 54.000 0.104 0.000 0.833 151 D CB -0.217 40.638 40.800 0.091 0.000 0.954 151 D HN 0.150 nan 8.370 nan 0.000 0.455 152 D N -0.406 120.131 120.400 0.229 0.000 2.084 152 D HA -0.113 4.527 4.640 0.000 0.000 0.194 152 D C 2.257 178.657 176.300 0.167 0.000 0.990 152 D CA 0.664 54.866 54.000 0.336 0.000 0.826 152 D CB -0.310 40.811 40.800 0.535 0.000 0.971 152 D HN 0.297 nan 8.370 nan 0.000 0.453 153 L N 0.692 122.004 121.223 0.147 0.000 2.083 153 L HA -0.166 4.174 4.340 0.000 0.000 0.209 153 L C 1.974 178.849 176.870 0.009 0.000 1.083 153 L CA 0.916 55.782 54.840 0.044 0.000 0.752 153 L CB -0.304 41.752 42.059 -0.006 0.000 0.899 153 L HN -0.049 nan 8.230 nan 0.000 0.433 154 D N 0.258 120.681 120.400 0.038 0.000 2.097 154 D HA -0.084 4.556 4.640 0.000 0.000 0.195 154 D C 1.224 177.551 176.300 0.044 0.000 0.989 154 D CA 1.003 55.023 54.000 0.032 0.000 0.827 154 D CB 0.000 40.824 40.800 0.040 0.000 0.966 154 D HN 0.247 nan 8.370 nan 0.000 0.456 158 Q N 1.271 121.090 119.800 0.031 0.000 2.050 158 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 158 Q C 1.989 178.023 176.000 0.057 0.000 0.980 158 Q CA 1.556 57.386 55.803 0.046 0.000 0.840 158 Q CB -0.018 28.759 28.738 0.065 0.000 0.898 158 Q HN 0.243 nan 8.270 nan 0.000 0.424 159 L N 0.109 121.383 121.223 0.083 0.000 2.042 159 L HA -0.242 4.098 4.340 0.000 0.000 0.210 159 L C 2.635 179.532 176.870 0.044 0.000 1.076 159 L CA 1.041 55.932 54.840 0.086 0.000 0.749 159 L CB -0.524 41.599 42.059 0.106 0.000 0.893 159 L HN 0.192 nan 8.230 nan 0.000 0.432 160 S N -0.558 115.155 115.700 0.021 0.000 2.370 160 S HA -0.210 4.260 4.470 0.000 0.000 0.226 160 S C 2.106 176.717 174.600 0.018 0.000 1.033 160 S CA 1.327 59.535 58.200 0.014 0.000 1.011 160 S CB -0.155 63.051 63.200 0.011 0.000 0.852 160 S HN 0.474 nan 8.310 nan 0.000 0.457 161 A N 0.837 123.669 122.820 0.019 0.000 2.015 161 A HA 0.113 4.433 4.320 0.000 0.000 0.219 161 A C 1.950 179.543 177.584 0.015 0.000 1.163 161 A CA 0.956 53.002 52.037 0.015 0.000 0.646 161 A CB -0.551 18.457 19.000 0.013 0.000 0.806 161 A HN 0.574 nan 8.150 nan 0.000 0.448 162 L N -1.250 119.985 121.223 0.020 0.000 2.610 162 L HA 0.110 4.450 4.340 0.000 0.000 0.232 162 L C 1.647 178.527 176.870 0.017 0.000 1.149 162 L CA 0.605 55.455 54.840 0.016 0.000 0.872 162 L CB -0.279 41.791 42.059 0.017 0.000 0.992 162 L HN 0.596 nan 8.230 nan 0.000 0.447 163 G N 0.509 109.319 108.800 0.017 0.000 2.141 163 G HA2 -0.246 3.714 3.960 0.000 0.000 0.231 163 G HA3 -0.246 3.714 3.960 0.000 0.000 0.231 163 G C 0.129 175.036 174.900 0.011 0.000 0.984 163 G CA -0.427 44.681 45.100 0.013 0.000 0.660 163 G HN 0.251 nan 8.290 nan 0.000 0.525 164 I N 1.151 121.733 120.570 0.019 0.000 2.395 164 I HA 0.297 4.468 4.170 0.000 0.000 0.289 164 I C 0.421 176.523 176.117 -0.025 0.000 1.023 164 I CA -0.351 60.956 61.300 0.012 0.000 1.350 164 I CB 1.058 39.092 38.000 0.057 0.000 1.409 164 I HN 0.100 nan 8.210 nan 0.000 0.507 165 E N 6.976 127.137 120.200 -0.065 0.000 2.115 165 E HA 0.395 4.745 4.350 0.000 0.000 0.282 165 E C -0.888 175.626 176.600 -0.144 0.000 0.987 165 E CA -0.474 55.865 56.400 -0.101 0.000 0.797 165 E CB 1.402 31.028 29.700 -0.124 0.000 1.086 165 E HN 0.439 nan 8.360 nan 0.000 0.397 166 L N 2.013 123.142 121.223 -0.156 0.000 2.375 166 L HA 0.295 4.635 4.340 0.000 0.000 0.271 166 L C 0.199 176.901 176.870 -0.280 0.000 1.107 166 L CA -0.411 54.318 54.840 -0.185 0.000 0.806 166 L CB 1.424 43.378 42.059 -0.175 0.000 1.146 166 L HN 0.432 nan 8.230 nan 0.000 0.447 167 S N 3.265 118.811 115.700 -0.257 0.000 2.437 167 S HA 0.608 5.078 4.470 0.000 0.000 0.305 167 S C -0.336 174.084 174.600 -0.301 0.000 1.109 167 S CA -0.468 57.555 58.200 -0.296 0.000 1.099 167 S CB 0.993 64.079 63.200 -0.189 0.000 1.004 167 S HN 0.305 nan 8.310 nan 0.000 0.475 168 I N 2.434 122.747 120.570 -0.429 0.000 2.441 168 I HA 0.564 4.734 4.170 0.000 0.000 0.295 168 I C 0.208 176.255 176.117 -0.117 0.000 0.994 168 I CA -0.286 60.805 61.300 -0.348 0.000 1.144 168 I CB 2.155 39.707 38.000 -0.747 0.000 1.314 168 I HN 0.444 nan 8.210 nan 0.000 0.445 169 T N 3.312 117.881 114.554 0.024 0.000 2.889 169 T HA 0.736 5.086 4.350 0.000 0.000 0.315 169 T C -0.824 174.019 174.700 0.238 0.000 1.291 169 T CA -0.267 61.888 62.100 0.092 0.000 1.028 169 T CB 1.777 70.588 68.868 -0.095 0.000 1.235 169 T HN 1.055 nan 8.240 nan 0.000 0.491 170 G N 1.016 109.962 108.800 0.244 0.000 2.314 170 G HA2 0.437 4.397 3.960 0.000 0.000 0.286 170 G HA3 0.437 4.397 3.960 0.000 0.000 0.286 170 G C 0.723 175.753 174.900 0.217 0.000 1.270 170 G CA 0.373 45.582 45.100 0.181 0.000 1.277 170 G HN 1.885 nan 8.290 nan 0.000 0.635 171 G N 0.455 109.362 108.800 0.180 0.000 2.305 171 G HA2 -0.178 3.782 3.960 0.000 0.000 0.287 171 G HA3 -0.178 3.782 3.960 0.000 0.000 0.287 171 G C 0.535 175.593 174.900 0.263 0.000 1.036 171 G CA 0.289 45.496 45.100 0.179 0.000 0.887 171 G HN 1.350 nan 8.290 nan 0.000 0.505 172 I N 0.640 121.377 120.570 0.278 0.000 2.587 172 I HA 0.266 4.436 4.170 0.000 0.000 0.284 172 I C 1.147 177.358 176.117 0.156 0.000 1.134 172 I CA -0.035 61.426 61.300 0.268 0.000 1.410 172 I CB 0.437 38.566 38.000 0.215 0.000 1.392 172 I HN 0.321 nan 8.210 nan 0.000 0.545 173 V N 5.846 125.848 119.914 0.147 0.000 3.001 173 V HA 0.496 4.616 4.120 0.000 0.000 0.314 173 V C -2.194 173.935 176.094 0.059 0.000 1.099 173 V CA -1.859 60.497 62.300 0.094 0.000 0.989 173 V CB 1.506 33.394 31.823 0.108 0.000 1.040 173 V HN 0.359 nan 8.190 nan 0.000 0.434 174 P HA -0.196 nan 4.420 nan 0.000 0.218 174 P C 1.258 178.612 177.300 0.089 0.000 1.154 174 P CA 2.071 65.197 63.100 0.043 0.000 0.872 174 P CB 0.174 31.901 31.700 0.046 0.000 0.790 175 E N -0.978 119.285 120.200 0.105 0.000 2.209 175 E HA -0.167 4.183 4.350 0.000 0.000 0.196 175 E C 1.288 178.024 176.600 0.226 0.000 0.993 175 E CA 1.236 57.723 56.400 0.145 0.000 0.819 175 E CB -0.738 29.036 29.700 0.124 0.000 0.745 175 E HN 0.350 nan 8.360 nan 0.000 0.477 176 D N -0.616 119.874 120.400 0.149 0.000 2.360 176 D HA 0.045 4.685 4.640 0.000 0.000 0.210 176 D C 1.403 177.615 176.300 -0.146 0.000 1.047 176 D CA 0.006 54.019 54.000 0.022 0.000 0.854 176 D CB 0.174 41.032 40.800 0.097 0.000 0.936 176 D HN 0.077 nan 8.370 nan 0.000 0.514 177 I N 1.116 121.695 120.570 0.016 0.000 2.264 177 I HA -0.275 3.895 4.170 0.000 0.000 0.248 177 I C 2.297 178.340 176.117 -0.124 0.000 1.111 177 I CA 1.146 62.458 61.300 0.021 0.000 1.382 177 I CB -1.219 36.800 38.000 0.032 0.000 1.060 177 I HN 0.214 nan 8.210 nan 0.000 0.418 178 Y N 0.667 120.722 120.300 -0.409 0.000 2.384 178 Y HA -0.141 4.409 4.550 0.000 0.000 0.289 178 Y C 2.256 177.683 175.900 -0.790 0.000 1.152 178 Y CA 1.028 58.516 58.100 -1.020 0.000 1.258 178 Y CB -1.176 36.880 38.460 -0.673 0.000 0.979 178 Y HN 0.036 nan 8.280 nan 0.000 0.549 179 L N -0.825 119.473 121.223 -1.542 0.000 2.191 179 L HA -0.140 4.200 4.340 0.000 0.000 0.212 179 L C 0.987 177.211 176.870 -1.076 0.000 1.103 179 L CA 1.063 54.985 54.840 -1.531 0.000 0.769 179 L CB -0.410 40.565 42.059 -1.806 0.000 0.908 179 L HN 0.258 nan 8.230 nan 0.000 0.438 180 F N -0.737 118.978 119.950 -0.391 0.000 2.641 180 F HA 0.167 4.694 4.527 -0.000 0.000 0.302 180 F C 1.170 176.865 175.800 -0.175 0.000 1.098 180 F CA -0.760 57.144 58.000 -0.160 0.000 1.318 180 F CB -0.492 38.573 39.000 0.108 0.000 1.035 180 F HN -0.019 nan 8.300 nan 0.000 0.551 181 E N 0.695 120.673 120.200 -0.370 0.000 2.465 181 E HA 0.233 4.583 4.350 0.000 0.000 0.260 181 E C 1.370 177.792 176.600 -0.297 0.000 0.980 181 E CA 0.952 57.026 56.400 -0.543 0.000 0.927 181 E CB 0.265 29.687 29.700 -0.464 0.000 0.934 181 E HN 0.558 nan 8.360 nan 0.000 0.459 182 G N 3.970 112.579 108.800 -0.319 0.000 2.179 182 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 182 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 182 G C 0.202 175.110 174.900 0.014 0.000 0.977 182 G CA 0.225 45.254 45.100 -0.118 0.000 0.641 182 G HN 0.541 nan 8.290 nan 0.000 0.533 183 I N 0.823 121.462 120.570 0.115 0.000 2.396 183 I HA 0.278 4.448 4.170 0.000 0.000 0.292 183 I C 0.690 176.950 176.117 0.237 0.000 0.999 183 I CA -0.657 60.729 61.300 0.143 0.000 1.310 183 I CB 1.219 39.293 38.000 0.124 0.000 1.404 183 I HN -0.067 nan 8.210 nan 0.000 0.496 184 K N 4.723 125.195 120.400 0.120 0.000 2.351 184 K HA 0.194 4.514 4.320 0.000 0.000 0.287 184 K C -0.692 175.901 176.600 -0.011 0.000 1.068 184 K CA 0.183 56.527 56.287 0.094 0.000 0.998 184 K CB 0.159 32.680 32.500 0.035 0.000 0.968 184 K HN 0.508 nan 8.250 nan 0.000 0.464 185 T N 2.965 117.477 114.554 -0.071 0.000 2.815 185 T HA 0.122 4.472 4.350 0.000 0.000 0.289 185 T C 0.679 175.157 174.700 -0.370 0.000 1.000 185 T CA -0.778 61.125 62.100 -0.328 0.000 0.958 185 T CB 1.568 70.094 68.868 -0.570 0.000 0.944 185 T HN 0.380 nan 8.240 nan 0.000 0.442 186 K N 2.625 122.841 120.400 -0.306 0.000 2.044 186 K HA 0.066 4.386 4.320 0.000 0.000 0.204 186 K C 1.022 177.493 176.600 -0.216 0.000 1.049 186 K CA 1.041 57.195 56.287 -0.221 0.000 0.945 186 K CB 0.199 32.578 32.500 -0.202 0.000 0.724 186 K HN 0.781 nan 8.250 nan 0.000 0.440 187 T N -3.151 111.220 114.554 -0.304 0.000 2.843 187 T HA 0.518 4.868 4.350 0.000 0.000 0.302 187 T C -0.915 173.494 174.700 -0.484 0.000 1.232 187 T CA -0.960 60.992 62.100 -0.246 0.000 1.009 187 T CB 0.683 69.530 68.868 -0.035 0.000 1.254 187 T HN -0.095 nan 8.240 nan 0.000 0.504 188 F N 0.768 120.627 119.950 -0.152 0.000 2.443 188 F HA 0.701 5.228 4.527 0.000 0.000 0.335 188 F C 0.135 175.896 175.800 -0.065 0.000 1.104 188 F CA -1.098 56.819 58.000 -0.138 0.000 1.013 188 F CB 1.615 40.538 39.000 -0.129 0.000 1.136 188 F HN 0.445 nan 8.300 nan 0.000 0.470 189 I N 3.032 123.674 120.570 0.119 0.000 2.406 189 I HA 0.733 4.903 4.170 0.000 0.000 0.290 189 I C -0.320 175.857 176.117 0.100 0.000 0.999 189 I CA -0.573 60.773 61.300 0.077 0.000 1.124 189 I CB 1.581 39.594 38.000 0.022 0.000 1.289 189 I HN 0.688 nan 8.210 nan 0.000 0.441 190 A N 3.989 126.863 122.820 0.090 0.000 2.532 190 A HA 0.934 5.254 4.320 0.000 0.000 0.290 190 A C -0.060 177.565 177.584 0.069 0.000 1.143 190 A CA -0.255 51.836 52.037 0.090 0.000 0.728 190 A CB 1.385 20.442 19.000 0.096 0.000 1.317 190 A HN 0.755 nan 8.150 nan 0.000 0.414 191 G N -0.623 108.218 108.800 0.068 0.000 3.365 191 G HA2 0.345 4.305 3.960 0.000 0.000 0.185 191 G HA3 0.345 4.305 3.960 0.000 0.000 0.185 191 G C 0.655 175.585 174.900 0.050 0.000 1.565 191 G CA -0.160 44.972 45.100 0.053 0.000 0.984 191 G HN 0.671 nan 8.290 nan 0.000 0.604 192 R N 0.309 120.837 120.500 0.046 0.000 2.193 192 R HA 0.020 4.360 4.340 0.000 0.000 0.229 192 R C 2.689 179.022 176.300 0.055 0.000 1.110 192 R CA 0.887 57.014 56.100 0.045 0.000 0.988 192 R CB -0.352 29.971 30.300 0.038 0.000 0.871 192 R HN 0.370 nan 8.270 nan 0.000 0.458 193 A N 1.204 124.060 122.820 0.060 0.000 2.042 193 A HA -0.161 4.159 4.320 0.000 0.000 0.222 193 A C 1.954 179.586 177.584 0.081 0.000 1.167 193 A CA 1.277 53.353 52.037 0.065 0.000 0.649 193 A CB -0.407 18.633 19.000 0.066 0.000 0.809 193 A HN 0.246 nan 8.150 nan 0.000 0.457 194 L N -1.617 119.665 121.223 0.098 0.000 2.558 194 L HA 0.209 4.549 4.340 0.000 0.000 0.225 194 L C 1.396 178.389 176.870 0.205 0.000 1.128 194 L CA 0.140 55.076 54.840 0.160 0.000 0.868 194 L CB -0.302 41.843 42.059 0.142 0.000 1.006 194 L HN 0.463 nan 8.230 nan 0.000 0.454 195 A N -0.767 122.127 122.820 0.124 0.000 2.452 195 A HA 0.769 5.089 4.320 0.000 0.000 0.285 195 A C 0.683 178.328 177.584 0.101 0.000 1.209 195 A CA 0.197 52.301 52.037 0.113 0.000 0.940 195 A CB 0.143 19.175 19.000 0.053 0.000 1.440 195 A HN 0.242 nan 8.150 nan 0.000 0.480 196 G N -1.865 106.984 108.800 0.082 0.000 2.645 196 G HA2 0.193 4.153 3.960 0.000 0.000 0.246 196 G HA3 0.193 4.153 3.960 0.000 0.000 0.246 196 G C 1.086 176.022 174.900 0.060 0.000 1.322 196 G CA 0.887 46.023 45.100 0.060 0.000 0.898 196 G HN 2.095 nan 8.290 nan 0.000 0.573 197 A N -1.126 121.717 122.820 0.038 0.000 1.972 197 A HA 0.125 4.445 4.320 0.000 0.000 0.219 197 A C 2.029 179.618 177.584 0.007 0.000 1.169 197 A CA 2.404 54.455 52.037 0.024 0.000 0.635 197 A CB -0.268 18.742 19.000 0.017 0.000 0.810 197 A HN 0.768 nan 8.150 nan 0.000 0.446 198 E N -0.990 119.216 120.200 0.009 0.000 2.474 198 E HA 0.140 4.490 4.350 0.000 0.000 0.195 198 E C 1.837 178.422 176.600 -0.024 0.000 1.039 198 E CA 0.225 56.619 56.400 -0.011 0.000 0.881 198 E CB 0.053 29.754 29.700 0.002 0.000 0.970 198 E HN 0.577 nan 8.360 nan 0.000 0.486 199 G N 1.354 110.159 108.800 0.009 0.000 2.446 199 G HA2 -0.367 3.593 3.960 0.000 0.000 0.217 199 G HA3 -0.367 3.593 3.960 0.000 0.000 0.217 199 G C 1.452 176.241 174.900 -0.185 0.000 1.168 199 G CA 0.827 45.957 45.100 0.050 0.000 0.771 199 G HN 0.236 nan 8.290 nan 0.000 0.551 200 Q N -0.312 119.193 119.800 -0.493 0.000 2.084 200 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 200 Q C 2.655 178.382 176.000 -0.456 0.000 0.978 200 Q CA 1.711 56.913 55.803 -1.002 0.000 0.844 200 Q CB -0.154 28.125 28.738 -0.765 0.000 0.898 200 Q HN 0.633 nan 8.270 nan 0.000 0.426 201 Q N -0.800 118.857 119.800 -0.237 0.000 2.084 201 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 201 Q C 2.098 178.043 176.000 -0.092 0.000 0.978 201 Q CA 1.912 57.636 55.803 -0.131 0.000 0.844 201 Q CB 0.013 28.705 28.738 -0.075 0.000 0.898 201 Q HN 0.394 nan 8.270 nan 0.000 0.426 202 T N 0.800 115.310 114.554 -0.073 0.000 2.684 202 T HA -0.212 4.138 4.350 0.000 0.000 0.267 202 T C 1.881 176.575 174.700 -0.010 0.000 1.036 202 T CA 1.342 63.431 62.100 -0.019 0.000 1.148 202 T CB -0.377 68.499 68.868 0.013 0.000 0.863 202 T HN 0.426 nan 8.240 nan 0.000 0.436 203 A N 1.435 124.243 122.820 -0.021 0.000 1.908 203 A HA 0.095 4.415 4.320 0.000 0.000 0.218 203 A C 2.651 180.239 177.584 0.006 0.000 1.181 203 A CA 1.984 54.041 52.037 0.035 0.000 0.627 203 A CB -1.155 17.923 19.000 0.129 0.000 0.818 203 A HN 0.521 nan 8.150 nan 0.000 0.445 204 A N -0.235 122.556 122.820 -0.048 0.000 1.902 204 A HA 0.156 4.476 4.320 0.000 0.000 0.217 204 A C 2.499 180.080 177.584 -0.006 0.000 1.181 204 A CA 2.117 54.138 52.037 -0.027 0.000 0.623 204 A CB -0.987 17.982 19.000 -0.053 0.000 0.818 204 A HN 1.078 nan 8.150 nan 0.000 0.443 205 A N -0.356 122.459 122.820 -0.009 0.000 1.930 205 A HA -0.000 4.320 4.320 0.000 0.000 0.217 205 A C 2.165 179.761 177.584 0.019 0.000 1.175 205 A CA 1.446 53.487 52.037 0.007 0.000 0.627 205 A CB -0.552 18.451 19.000 0.006 0.000 0.815 205 A HN 0.469 nan 8.150 nan 0.000 0.443 206 L N -1.104 120.126 121.223 0.011 0.000 2.027 206 L HA -0.161 4.179 4.340 0.000 0.000 0.206 206 L C 2.842 179.725 176.870 0.022 0.000 1.074 206 L CA 1.360 56.197 54.840 -0.005 0.000 0.745 206 L CB -0.474 41.569 42.059 -0.027 0.000 0.898 206 L HN 0.321 nan 8.230 nan 0.000 0.433 207 R N -0.125 120.397 120.500 0.037 0.000 2.096 207 R HA -0.212 4.128 4.340 0.000 0.000 0.235 207 R C 2.179 178.521 176.300 0.069 0.000 1.127 207 R CA 1.434 57.568 56.100 0.057 0.000 0.968 207 R CB -0.298 30.032 30.300 0.050 0.000 0.861 207 R HN 0.432 nan 8.270 nan 0.000 0.440 208 E N 0.342 120.572 120.200 0.051 0.000 2.153 208 E HA -0.198 4.152 4.350 0.000 0.000 0.194 208 E C 1.788 178.432 176.600 0.074 0.000 0.988 208 E CA 0.972 57.400 56.400 0.047 0.000 0.811 208 E CB 0.291 30.008 29.700 0.027 0.000 0.746 208 E HN 0.262 nan 8.360 nan 0.000 0.466 209 Q N 0.001 119.872 119.800 0.117 0.000 2.123 209 Q HA -0.040 4.300 4.340 0.000 0.000 0.196 209 Q C 2.360 178.581 176.000 0.368 0.000 0.958 209 Q CA 0.660 56.598 55.803 0.224 0.000 0.841 209 Q CB -0.116 28.764 28.738 0.235 0.000 0.915 209 Q HN 0.409 nan 8.270 nan 0.000 0.455 210 I N 1.631 122.391 120.570 0.316 0.000 2.264 210 I HA -0.287 3.883 4.170 0.000 0.000 0.248 210 I C 1.486 177.884 176.117 0.467 0.000 1.111 210 I CA 1.274 62.861 61.300 0.479 0.000 1.382 210 I CB -0.234 37.902 38.000 0.226 0.000 1.060 210 I HN 0.067 nan 8.210 nan 0.000 0.418 211 D N 0.570 121.111 120.400 0.236 0.000 2.178 211 D HA -0.117 4.523 4.640 0.000 0.000 0.202 211 D C 2.306 178.638 176.300 0.055 0.000 0.974 211 D CA 0.924 55.013 54.000 0.148 0.000 0.841 211 D CB -0.184 40.660 40.800 0.074 0.000 0.953 211 D HN 0.302 nan 8.370 nan 0.000 0.478 212 R N -0.714 119.746 120.500 -0.066 0.000 2.120 212 R HA -0.046 4.294 4.340 0.000 0.000 0.234 212 R C 1.179 177.135 176.300 -0.574 0.000 1.123 212 R CA 0.852 56.696 56.100 -0.428 0.000 0.975 212 R CB -0.070 29.744 30.300 -0.811 0.000 0.866 212 R HN 0.225 nan 8.270 nan 0.000 0.446 213 F N -2.470 117.531 119.950 0.084 0.000 2.728 213 F HA 0.265 4.792 4.527 0.000 0.000 0.314 213 F C 0.443 176.064 175.800 -0.298 0.000 1.094 213 F CA -0.445 57.455 58.000 -0.168 0.000 1.217 213 F CB 0.614 39.393 39.000 -0.369 0.000 1.056 213 F HN -0.068 nan 8.300 nan 0.000 0.577 214 W N 1.248 122.659 121.300 0.185 0.000 2.950 214 W HA 0.426 5.086 4.660 -0.000 0.000 0.340 214 W C -2.496 174.066 176.519 0.071 0.000 1.139 214 W CA -1.520 55.902 57.345 0.128 0.000 1.188 214 W CB 1.665 31.209 29.460 0.139 0.000 1.426 214 W HN -0.308 nan 8.180 nan 0.000 0.531 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.267 63.100 0.278 0.000 0.800 215 P CB 0.000 31.820 31.700 0.201 0.000 0.726