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 3aoh_1_Y DATA FIRST_RESID 5 DATA SEQUENCE VKLTKAGYER LMQQLERERE RLQEATKILQ ELMESSDDYD DSGLEAAKQE DATA SEQUENCE KARIEARIDS LEDILSRAVI LEEGSGEVIG LGSVVELEDP LSGERLSVQV DATA SEQUENCE VSPAEANVLD TPMKISDASP MGKALLGHRV GDVLSLDTPK GRREFRVVAI DATA SEQUENCE HG 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.108 176.094 0.024 0.000 1.182 5 V CA 0.000 62.310 62.300 0.017 0.000 1.235 5 V CB 0.000 31.835 31.823 0.020 0.000 1.184 6 K N 5.368 125.781 120.400 0.022 0.000 2.323 6 K HA 0.856 5.176 4.320 0.000 0.000 0.259 6 K C -1.302 175.319 176.600 0.035 0.000 0.947 6 K CA -0.581 55.722 56.287 0.026 0.000 0.819 6 K CB 2.473 34.982 32.500 0.016 0.000 1.109 6 K HN 0.468 nan 8.250 nan 0.000 0.429 7 L N 1.476 122.731 121.223 0.053 0.000 2.354 7 L HA 0.500 4.840 4.340 0.000 0.000 0.264 7 L C 0.308 177.217 176.870 0.064 0.000 1.008 7 L CA -0.989 53.894 54.840 0.071 0.000 0.819 7 L CB 2.295 44.432 42.059 0.132 0.000 1.339 7 L HN 0.704 nan 8.230 nan 0.000 0.420 8 T N -2.980 111.612 114.554 0.063 0.000 2.934 8 T HA 0.325 4.675 4.350 0.000 0.000 0.283 8 T C 0.781 175.524 174.700 0.073 0.000 1.005 8 T CA -0.830 61.300 62.100 0.050 0.000 1.041 8 T CB 1.642 70.532 68.868 0.036 0.000 1.042 8 T HN 0.560 nan 8.240 nan 0.000 0.505 9 K N 0.812 121.240 120.400 0.046 0.000 2.113 9 K HA -0.139 4.181 4.320 0.000 0.000 0.208 9 K C 2.520 179.171 176.600 0.086 0.000 1.047 9 K CA 1.437 57.752 56.287 0.048 0.000 0.928 9 K CB -0.643 31.865 32.500 0.013 0.000 0.716 9 K HN 0.731 nan 8.250 nan 0.000 0.446 10 A N 1.410 124.268 122.820 0.062 0.000 1.845 10 A HA -0.103 4.217 4.320 0.000 0.000 0.215 10 A C 2.501 180.125 177.584 0.067 0.000 1.195 10 A CA 1.988 54.058 52.037 0.056 0.000 0.616 10 A CB -1.398 17.624 19.000 0.036 0.000 0.832 10 A HN 0.416 nan 8.150 nan 0.000 0.443 11 G N -1.691 107.148 108.800 0.066 0.000 2.476 11 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 11 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 11 G C 1.599 176.541 174.900 0.071 0.000 1.164 11 G CA 1.399 46.531 45.100 0.054 0.000 0.768 11 G HN 0.607 nan 8.290 nan 0.000 0.560 12 Y N 1.121 121.421 120.300 -0.001 0.000 2.097 12 Y HA -0.165 4.385 4.550 0.000 0.000 0.282 12 Y C 2.822 178.722 175.900 -0.001 0.000 1.152 12 Y CA 2.367 60.466 58.100 -0.001 0.000 1.136 12 Y CB -0.183 38.276 38.460 -0.001 0.000 0.975 12 Y HN 0.369 nan 8.280 nan 0.000 0.498 13 E N 0.170 120.542 120.200 0.286 0.000 2.070 13 E HA -0.309 4.041 4.350 0.000 0.000 0.197 13 E C 2.256 178.878 176.600 0.036 0.000 1.004 13 E CA 1.842 58.350 56.400 0.179 0.000 0.805 13 E CB -0.136 29.639 29.700 0.126 0.000 0.744 13 E HN 0.525 nan 8.360 nan 0.000 0.451 14 R N 0.065 120.574 120.500 0.014 0.000 2.080 14 R HA -0.138 4.203 4.340 0.000 0.000 0.236 14 R C 2.698 178.961 176.300 -0.062 0.000 1.137 14 R CA 1.616 57.705 56.100 -0.017 0.000 0.943 14 R CB -0.501 29.794 30.300 -0.009 0.000 0.846 14 R HN 0.264 nan 8.270 nan 0.000 0.431 15 L N 0.056 121.212 121.223 -0.111 0.000 2.131 15 L HA -0.157 4.183 4.340 0.000 0.000 0.210 15 L C 2.558 179.307 176.870 -0.203 0.000 1.092 15 L CA 0.690 55.436 54.840 -0.156 0.000 0.759 15 L CB -0.248 41.697 42.059 -0.189 0.000 0.903 15 L HN 0.225 nan 8.230 nan 0.000 0.435 16 M N -0.242 119.191 119.600 -0.278 0.000 2.132 16 M HA -0.189 4.291 4.480 0.000 0.000 0.263 16 M C 2.190 178.436 176.300 -0.091 0.000 1.065 16 M CA 1.800 56.961 55.300 -0.231 0.000 1.122 16 M CB -0.396 32.084 32.600 -0.201 0.000 1.365 16 M HN 0.141 nan 8.290 nan 0.000 0.411 17 Q N -0.698 119.068 119.800 -0.056 0.000 2.050 17 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 17 Q C 2.220 178.200 176.000 -0.033 0.000 0.980 17 Q CA 1.962 57.749 55.803 -0.026 0.000 0.840 17 Q CB -0.423 28.308 28.738 -0.012 0.000 0.898 17 Q HN 0.670 nan 8.270 nan 0.000 0.424 18 Q N 0.559 120.333 119.800 -0.044 0.000 2.077 18 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 18 Q C 2.174 178.149 176.000 -0.040 0.000 0.989 18 Q CA 1.373 57.152 55.803 -0.039 0.000 0.853 18 Q CB -0.149 28.561 28.738 -0.045 0.000 0.907 18 Q HN 0.307 nan 8.270 nan 0.000 0.418 19 L N 1.353 122.543 121.223 -0.056 0.000 2.013 19 L HA -0.232 4.108 4.340 0.000 0.000 0.212 19 L C 2.156 179.006 176.870 -0.032 0.000 1.073 19 L CA 1.931 56.741 54.840 -0.049 0.000 0.753 19 L CB -0.498 41.520 42.059 -0.068 0.000 0.890 19 L HN 0.209 nan 8.230 nan 0.000 0.432 20 E N -0.206 119.978 120.200 -0.028 0.000 2.038 20 E HA -0.255 4.095 4.350 0.000 0.000 0.195 20 E C 2.333 178.925 176.600 -0.013 0.000 1.000 20 E CA 1.276 57.666 56.400 -0.016 0.000 0.803 20 E CB -0.330 29.364 29.700 -0.010 0.000 0.750 20 E HN 0.381 nan 8.360 nan 0.000 0.448 21 R N 1.172 121.663 120.500 -0.015 0.000 2.096 21 R HA -0.110 4.230 4.340 0.000 0.000 0.240 21 R C 2.148 178.440 176.300 -0.013 0.000 1.139 21 R CA 1.180 57.273 56.100 -0.012 0.000 0.952 21 R CB -0.485 29.807 30.300 -0.014 0.000 0.854 21 R HN 0.252 nan 8.270 nan 0.000 0.436 22 E N 0.141 120.331 120.200 -0.016 0.000 2.265 22 E HA -0.144 4.206 4.350 0.000 0.000 0.196 22 E C 1.944 178.536 176.600 -0.013 0.000 0.996 22 E CA 0.786 57.176 56.400 -0.016 0.000 0.832 22 E CB -0.102 29.586 29.700 -0.020 0.000 0.756 22 E HN 0.386 nan 8.360 nan 0.000 0.491 23 R N 0.812 121.305 120.500 -0.012 0.000 2.073 23 R HA -0.059 4.281 4.340 0.000 0.000 0.229 23 R C 2.292 178.588 176.300 -0.007 0.000 1.120 23 R CA 0.997 57.092 56.100 -0.009 0.000 0.967 23 R CB -0.109 30.186 30.300 -0.008 0.000 0.862 23 R HN 0.227 nan 8.270 nan 0.000 0.436 24 E N 0.529 120.726 120.200 -0.006 0.000 2.058 24 E HA -0.202 4.148 4.350 0.000 0.000 0.194 24 E C 2.117 178.714 176.600 -0.005 0.000 0.997 24 E CA 1.164 57.561 56.400 -0.005 0.000 0.801 24 E CB -0.070 29.628 29.700 -0.004 0.000 0.746 24 E HN 0.274 nan 8.360 nan 0.000 0.450 25 R N 0.327 120.823 120.500 -0.007 0.000 2.096 25 R HA -0.146 4.194 4.340 0.000 0.000 0.235 25 R C 2.499 178.795 176.300 -0.007 0.000 1.127 25 R CA 0.920 57.015 56.100 -0.007 0.000 0.968 25 R CB -0.353 29.942 30.300 -0.009 0.000 0.861 25 R HN 0.130 nan 8.270 nan 0.000 0.440 26 L N 1.183 122.402 121.223 -0.007 0.000 2.027 26 L HA -0.180 4.161 4.340 0.000 0.000 0.206 26 L C 2.476 179.343 176.870 -0.005 0.000 1.074 26 L CA 1.759 56.595 54.840 -0.007 0.000 0.745 26 L CB -0.557 41.498 42.059 -0.007 0.000 0.898 26 L HN 0.147 nan 8.230 nan 0.000 0.433 27 Q N -0.520 119.277 119.800 -0.004 0.000 2.112 27 Q HA -0.275 4.065 4.340 0.000 0.000 0.206 27 Q C 1.993 177.992 176.000 -0.002 0.000 0.987 27 Q CA 2.348 58.149 55.803 -0.002 0.000 0.858 27 Q CB -0.105 28.632 28.738 -0.001 0.000 0.905 27 Q HN 0.705 nan 8.270 nan 0.000 0.420 28 E N -0.070 120.129 120.200 -0.002 0.000 2.028 28 E HA -0.152 4.198 4.350 0.000 0.000 0.190 28 E C 2.025 178.624 176.600 -0.003 0.000 0.984 28 E CA 0.801 57.200 56.400 -0.002 0.000 0.800 28 E CB -0.212 29.486 29.700 -0.003 0.000 0.758 28 E HN 0.478 nan 8.360 nan 0.000 0.448 29 A N 1.002 123.820 122.820 -0.004 0.000 1.927 29 A HA -0.255 4.065 4.320 0.000 0.000 0.220 29 A C 2.377 179.958 177.584 -0.005 0.000 1.185 29 A CA 2.249 54.283 52.037 -0.006 0.000 0.639 29 A CB -1.056 17.939 19.000 -0.007 0.000 0.820 29 A HN 0.209 nan 8.150 nan 0.000 0.451 30 T N -0.369 114.183 114.554 -0.003 0.000 2.701 30 T HA -0.139 4.211 4.350 0.000 0.000 0.263 30 T C 1.973 176.674 174.700 0.001 0.000 1.040 30 T CA 1.593 63.692 62.100 -0.001 0.000 1.147 30 T CB -0.255 68.613 68.868 -0.001 0.000 0.865 30 T HN 0.720 nan 8.240 nan 0.000 0.426 31 K N 1.076 121.478 120.400 0.002 0.000 2.032 31 K HA -0.222 4.098 4.320 0.000 0.000 0.218 31 K C 2.077 178.680 176.600 0.005 0.000 1.054 31 K CA 1.889 58.178 56.287 0.004 0.000 0.941 31 K CB -0.469 32.033 32.500 0.003 0.000 0.720 31 K HN 0.177 nan 8.250 nan 0.000 0.449 32 I N 1.669 122.241 120.570 0.003 0.000 2.091 32 I HA -0.290 3.880 4.170 0.000 0.000 0.239 32 I C 2.657 178.775 176.117 0.003 0.000 1.061 32 I CA 1.081 62.383 61.300 0.002 0.000 1.317 32 I CB -1.674 36.325 38.000 -0.002 0.000 1.031 32 I HN 0.384 nan 8.210 nan 0.000 0.401 33 L N 1.293 122.515 121.223 -0.001 0.000 1.963 33 L HA -0.302 4.038 4.340 0.000 0.000 0.220 33 L C 2.776 179.652 176.870 0.009 0.000 1.076 33 L CA 2.726 57.565 54.840 -0.003 0.000 0.772 33 L CB -1.411 40.645 42.059 -0.006 0.000 0.892 33 L HN 0.529 nan 8.230 nan 0.000 0.435 34 Q N -1.111 118.696 119.800 0.013 0.000 2.118 34 Q HA -0.306 4.034 4.340 0.000 0.000 0.211 34 Q C 1.901 177.919 176.000 0.030 0.000 0.998 34 Q CA 2.389 58.205 55.803 0.021 0.000 0.872 34 Q CB -0.413 28.334 28.738 0.016 0.000 0.925 34 Q HN 0.647 nan 8.270 nan 0.000 0.414 35 E N 0.762 120.976 120.200 0.025 0.000 2.038 35 E HA -0.180 4.170 4.350 0.000 0.000 0.195 35 E C 2.234 178.862 176.600 0.048 0.000 1.000 35 E CA 1.412 57.829 56.400 0.030 0.000 0.803 35 E CB -0.430 29.283 29.700 0.021 0.000 0.750 35 E HN 0.498 nan 8.360 nan 0.000 0.448 36 L N 0.111 121.360 121.223 0.043 0.000 1.989 36 L HA -0.210 4.131 4.340 0.000 0.000 0.211 36 L C 2.763 179.716 176.870 0.138 0.000 1.071 36 L CA 1.364 56.240 54.840 0.060 0.000 0.749 36 L CB -0.511 41.549 42.059 0.002 0.000 0.890 36 L HN 0.156 nan 8.230 nan 0.000 0.431 37 M N -0.864 118.804 119.600 0.114 0.000 2.144 37 M HA -0.222 4.258 4.480 0.000 0.000 0.260 37 M C 1.721 178.143 176.300 0.204 0.000 1.067 37 M CA 1.653 57.075 55.300 0.204 0.000 1.095 37 M CB -0.364 32.306 32.600 0.116 0.000 1.365 37 M HN 0.254 nan 8.290 nan 0.000 0.406 38 E N -0.840 119.427 120.200 0.112 0.000 2.479 38 E HA 0.008 4.358 4.350 0.000 0.000 0.193 38 E C 1.819 178.449 176.600 0.051 0.000 1.049 38 E CA 0.029 56.465 56.400 0.061 0.000 0.870 38 E CB 0.209 29.930 29.700 0.035 0.000 0.944 38 E HN 0.340 nan 8.360 nan 0.000 0.492 39 S N 0.509 116.268 115.700 0.099 0.000 2.345 39 S HA -0.140 4.330 4.470 0.000 0.000 0.220 39 S C 1.253 175.877 174.600 0.040 0.000 1.031 39 S CA 1.294 59.543 58.200 0.081 0.000 0.996 39 S CB -0.016 63.255 63.200 0.118 0.000 0.882 39 S HN 0.229 nan 8.310 nan 0.000 0.445 40 S N 1.018 116.746 115.700 0.048 0.000 3.319 40 S HA -0.205 4.265 4.470 0.000 0.000 0.319 40 S C 0.453 174.971 174.600 -0.137 0.000 1.236 40 S CA 1.117 59.136 58.200 -0.303 0.000 0.964 40 S CB -1.692 61.312 63.200 -0.327 0.000 1.040 40 S HN 0.740 nan 8.310 nan 0.000 0.620 41 D N 1.620 122.038 120.400 0.029 0.000 2.296 41 D HA 0.053 4.693 4.640 0.000 0.000 0.248 41 D C 0.530 176.878 176.300 0.080 0.000 1.162 41 D CA 0.692 54.712 54.000 0.033 0.000 0.956 41 D CB -0.113 40.713 40.800 0.043 0.000 1.011 41 D HN 0.400 nan 8.370 nan 0.000 0.404 42 D N 0.250 120.721 120.400 0.118 0.000 2.522 42 D HA 0.085 4.725 4.640 0.000 0.000 0.218 42 D C -0.269 176.156 176.300 0.207 0.000 1.149 42 D CA -0.106 53.965 54.000 0.120 0.000 0.981 42 D CB -0.572 40.270 40.800 0.070 0.000 1.041 42 D HN 0.140 nan 8.370 nan 0.000 0.518 43 Y N 1.395 121.694 120.300 -0.001 0.000 2.561 43 Y HA 0.017 4.567 4.550 0.000 0.000 0.422 43 Y C 0.890 176.790 175.900 -0.001 0.000 1.402 43 Y CA -0.595 57.504 58.100 -0.001 0.000 1.876 43 Y CB 0.487 38.947 38.460 -0.001 0.000 1.768 43 Y HN 0.366 nan 8.280 nan 0.000 0.631 44 D N 1.419 121.833 120.400 0.022 0.000 2.903 44 D HA -0.264 4.376 4.640 0.000 0.000 0.210 44 D C -0.975 175.313 176.300 -0.021 0.000 1.263 44 D CA 0.868 54.859 54.000 -0.015 0.000 0.661 44 D CB -1.249 39.577 40.800 0.043 0.000 0.936 44 D HN 0.493 nan 8.370 nan 0.000 0.392 45 D N -1.362 119.002 120.400 -0.058 0.000 2.812 45 D HA 0.288 4.928 4.640 0.000 0.000 0.318 45 D C 1.109 177.375 176.300 -0.055 0.000 1.234 45 D CA 0.428 54.406 54.000 -0.037 0.000 0.989 45 D CB 0.731 41.522 40.800 -0.016 0.000 1.442 45 D HN -0.076 nan 8.370 nan 0.000 0.537 46 S N -0.703 114.974 115.700 -0.038 0.000 2.419 46 S HA -0.047 4.423 4.470 0.000 0.000 0.235 46 S C 2.075 176.644 174.600 -0.052 0.000 1.019 46 S CA 1.711 59.887 58.200 -0.040 0.000 0.982 46 S CB -1.022 62.163 63.200 -0.026 0.000 0.789 46 S HN 0.568 nan 8.310 nan 0.000 0.490 47 G N 2.733 111.499 108.800 -0.057 0.000 2.681 47 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 47 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 47 G C 1.400 176.248 174.900 -0.087 0.000 1.210 47 G CA 1.368 46.430 45.100 -0.065 0.000 0.783 47 G HN 0.455 nan 8.290 nan 0.000 0.609 48 L N 0.183 121.323 121.223 -0.139 0.000 1.993 48 L HA -0.007 4.334 4.340 0.000 0.000 0.206 48 L C 3.013 179.828 176.870 -0.092 0.000 1.074 48 L CA 1.703 56.456 54.840 -0.145 0.000 0.746 48 L CB -1.113 40.804 42.059 -0.236 0.000 0.896 48 L HN 0.259 nan 8.230 nan 0.000 0.435 49 E N 0.171 120.321 120.200 -0.084 0.000 2.118 49 E HA -0.189 4.161 4.350 0.000 0.000 0.195 49 E C 2.072 178.646 176.600 -0.043 0.000 0.992 49 E CA 1.265 57.631 56.400 -0.057 0.000 0.804 49 E CB -0.331 29.339 29.700 -0.050 0.000 0.741 49 E HN 0.451 nan 8.360 nan 0.000 0.458 50 A N 1.916 124.710 122.820 -0.043 0.000 1.821 50 A HA -0.087 4.233 4.320 0.000 0.000 0.215 50 A C 2.485 180.051 177.584 -0.030 0.000 1.216 50 A CA 2.491 54.509 52.037 -0.032 0.000 0.615 50 A CB -1.263 17.720 19.000 -0.030 0.000 0.862 50 A HN 0.271 nan 8.150 nan 0.000 0.450 51 A N -0.340 122.460 122.820 -0.033 0.000 1.893 51 A HA -0.369 3.951 4.320 0.000 0.000 0.222 51 A C 2.120 179.688 177.584 -0.026 0.000 1.309 51 A CA 2.776 54.796 52.037 -0.028 0.000 0.681 51 A CB -0.958 18.022 19.000 -0.033 0.000 0.842 51 A HN 0.596 nan 8.150 nan 0.000 0.468 52 K N -1.392 118.989 120.400 -0.032 0.000 2.020 52 K HA -0.259 4.061 4.320 0.000 0.000 0.212 52 K C 2.519 179.106 176.600 -0.022 0.000 1.050 52 K CA 1.910 58.181 56.287 -0.027 0.000 0.929 52 K CB -0.252 32.229 32.500 -0.033 0.000 0.714 52 K HN 0.712 nan 8.250 nan 0.000 0.443 53 Q N 0.703 120.489 119.800 -0.023 0.000 2.152 53 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 53 Q C 2.001 177.991 176.000 -0.016 0.000 0.985 53 Q CA 1.918 57.709 55.803 -0.019 0.000 0.863 53 Q CB 0.027 28.753 28.738 -0.020 0.000 0.904 53 Q HN 0.199 nan 8.270 nan 0.000 0.422 54 E N 0.991 121.181 120.200 -0.017 0.000 2.015 54 E HA -0.218 4.132 4.350 0.000 0.000 0.191 54 E C 1.791 178.383 176.600 -0.013 0.000 0.991 54 E CA 1.871 58.263 56.400 -0.014 0.000 0.802 54 E CB -0.228 29.464 29.700 -0.014 0.000 0.759 54 E HN 0.280 nan 8.360 nan 0.000 0.447 55 K N -0.327 120.065 120.400 -0.013 0.000 2.160 55 K HA -0.179 4.141 4.320 0.000 0.000 0.206 55 K C 1.953 178.546 176.600 -0.011 0.000 1.047 55 K CA 1.347 57.627 56.287 -0.012 0.000 0.930 55 K CB -0.321 32.173 32.500 -0.011 0.000 0.720 55 K HN 0.211 nan 8.250 nan 0.000 0.450 56 A N 1.390 124.202 122.820 -0.012 0.000 1.845 56 A HA -0.181 4.139 4.320 0.000 0.000 0.215 56 A C 2.135 179.712 177.584 -0.011 0.000 1.195 56 A CA 1.591 53.621 52.037 -0.011 0.000 0.616 56 A CB -0.695 18.297 19.000 -0.012 0.000 0.832 56 A HN 0.389 nan 8.150 nan 0.000 0.443 57 R N -0.502 119.991 120.500 -0.012 0.000 2.154 57 R HA -0.172 4.168 4.340 0.000 0.000 0.248 57 R C 1.921 178.214 176.300 -0.012 0.000 1.155 57 R CA 1.770 57.863 56.100 -0.011 0.000 0.979 57 R CB -0.417 29.876 30.300 -0.011 0.000 0.869 57 R HN 0.630 nan 8.270 nan 0.000 0.452 58 I N 0.450 121.013 120.570 -0.012 0.000 2.094 58 I HA -0.259 3.911 4.170 0.000 0.000 0.234 58 I C 2.071 178.180 176.117 -0.012 0.000 1.063 58 I CA 1.488 62.781 61.300 -0.012 0.000 1.328 58 I CB -0.362 37.631 38.000 -0.011 0.000 1.058 58 I HN 0.260 nan 8.210 nan 0.000 0.400 59 E N 0.952 121.146 120.200 -0.011 0.000 2.197 59 E HA -0.335 4.015 4.350 0.000 0.000 0.205 59 E C 2.143 178.736 176.600 -0.012 0.000 1.029 59 E CA 1.555 57.949 56.400 -0.011 0.000 0.828 59 E CB -0.340 29.354 29.700 -0.009 0.000 0.737 59 E HN 0.577 nan 8.360 nan 0.000 0.464 60 A N 1.543 124.356 122.820 -0.012 0.000 1.851 60 A HA -0.240 4.081 4.320 0.000 0.000 0.216 60 A C 2.109 179.685 177.584 -0.014 0.000 1.195 60 A CA 1.812 53.842 52.037 -0.012 0.000 0.622 60 A CB -0.544 18.449 19.000 -0.011 0.000 0.831 60 A HN 0.115 nan 8.150 nan 0.000 0.444 61 R N -0.489 120.002 120.500 -0.015 0.000 2.105 61 R HA -0.089 4.251 4.340 0.000 0.000 0.239 61 R C 1.980 178.267 176.300 -0.021 0.000 1.135 61 R CA 1.578 57.667 56.100 -0.018 0.000 0.967 61 R CB -0.567 29.722 30.300 -0.018 0.000 0.861 61 R HN 0.609 nan 8.270 nan 0.000 0.442 62 I N 0.902 121.461 120.570 -0.019 0.000 2.142 62 I HA -0.289 3.881 4.170 0.000 0.000 0.240 62 I C 1.627 177.732 176.117 -0.021 0.000 1.078 62 I CA 1.371 62.658 61.300 -0.021 0.000 1.343 62 I CB -0.330 37.660 38.000 -0.016 0.000 1.046 62 I HN 0.151 nan 8.210 nan 0.000 0.405 63 D N 0.397 120.788 120.400 -0.016 0.000 2.178 63 D HA -0.135 4.505 4.640 0.000 0.000 0.201 63 D C 2.349 178.639 176.300 -0.016 0.000 0.980 63 D CA 1.212 55.204 54.000 -0.014 0.000 0.842 63 D CB -0.052 40.742 40.800 -0.011 0.000 0.948 63 D HN 0.218 nan 8.370 nan 0.000 0.472 64 S N 0.279 115.968 115.700 -0.019 0.000 2.368 64 S HA -0.021 4.449 4.470 0.000 0.000 0.224 64 S C 2.174 176.757 174.600 -0.029 0.000 1.029 64 S CA 0.434 58.622 58.200 -0.021 0.000 0.988 64 S CB -0.002 63.186 63.200 -0.020 0.000 0.838 64 S HN 0.255 nan 8.310 nan 0.000 0.462 65 L N 0.959 122.160 121.223 -0.036 0.000 2.156 65 L HA -0.022 4.318 4.340 0.000 0.000 0.208 65 L C 2.415 179.252 176.870 -0.055 0.000 1.095 65 L CA 1.076 55.884 54.840 -0.054 0.000 0.770 65 L CB -0.480 41.543 42.059 -0.060 0.000 0.914 65 L HN 0.336 nan 8.230 nan 0.000 0.439 66 E N 0.016 120.193 120.200 -0.037 0.000 2.107 66 E HA -0.217 4.133 4.350 0.000 0.000 0.191 66 E C 1.560 178.149 176.600 -0.018 0.000 0.982 66 E CA 1.154 57.538 56.400 -0.027 0.000 0.809 66 E CB 0.067 29.756 29.700 -0.017 0.000 0.756 66 E HN 0.391 nan 8.360 nan 0.000 0.459 67 D N 0.924 121.315 120.400 -0.016 0.000 2.077 67 D HA -0.150 4.490 4.640 0.000 0.000 0.193 67 D C 1.872 178.168 176.300 -0.007 0.000 0.989 67 D CA 1.203 55.198 54.000 -0.008 0.000 0.831 67 D CB -0.056 40.739 40.800 -0.008 0.000 0.979 67 D HN 0.032 nan 8.370 nan 0.000 0.449 68 I N 0.134 120.694 120.570 -0.016 0.000 2.151 68 I HA -0.266 3.904 4.170 0.000 0.000 0.243 68 I C 2.369 178.478 176.117 -0.012 0.000 1.080 68 I CA 0.873 62.163 61.300 -0.015 0.000 1.339 68 I CB -0.296 37.687 38.000 -0.029 0.000 1.039 68 I HN 0.148 nan 8.210 nan 0.000 0.409 69 L N 0.368 121.568 121.223 -0.039 0.000 2.376 69 L HA -0.113 4.227 4.340 0.000 0.000 0.219 69 L C 2.593 179.489 176.870 0.044 0.000 1.133 69 L CA 1.113 55.930 54.840 -0.037 0.000 0.816 69 L CB -0.447 41.527 42.059 -0.142 0.000 0.933 69 L HN 0.380 nan 8.230 nan 0.000 0.449 70 S N 0.674 116.390 115.700 0.027 0.000 2.489 70 S HA -0.084 4.386 4.470 0.000 0.000 0.228 70 S C 1.212 175.838 174.600 0.044 0.000 0.995 70 S CA 0.064 58.287 58.200 0.039 0.000 0.934 70 S CB -0.038 63.175 63.200 0.021 0.000 0.771 70 S HN 0.573 nan 8.310 nan 0.000 0.522 71 R N 0.505 121.029 120.500 0.041 0.000 2.635 71 R HA 0.707 5.047 4.340 0.000 0.000 0.393 71 R C -0.395 175.930 176.300 0.041 0.000 1.070 71 R CA -0.001 56.121 56.100 0.037 0.000 1.118 71 R CB -0.167 30.147 30.300 0.022 0.000 1.341 71 R HN 0.212 nan 8.270 nan 0.000 0.628 72 A N 0.759 123.618 122.820 0.065 0.000 2.312 72 A HA 0.718 5.038 4.320 0.000 0.000 0.326 72 A C 0.014 177.636 177.584 0.063 0.000 1.172 72 A CA -0.737 51.340 52.037 0.067 0.000 0.821 72 A CB 0.984 20.039 19.000 0.092 0.000 1.166 72 A HN 0.167 nan 8.150 nan 0.000 0.493 73 V N 2.059 121.999 119.914 0.043 0.000 2.743 73 V HA 0.473 4.594 4.120 0.000 0.000 0.301 73 V C 0.285 176.397 176.094 0.030 0.000 1.057 73 V CA -0.515 61.801 62.300 0.027 0.000 1.006 73 V CB 1.340 33.173 31.823 0.016 0.000 1.024 73 V HN 0.794 nan 8.190 nan 0.000 0.473 74 I N 3.632 124.208 120.570 0.011 0.000 2.410 74 I HA 0.493 4.663 4.170 0.000 0.000 0.286 74 I C -1.247 174.870 176.117 -0.000 0.000 1.009 74 I CA -0.705 60.599 61.300 0.006 0.000 1.111 74 I CB 1.166 39.151 38.000 -0.025 0.000 1.262 74 I HN 0.541 nan 8.210 nan 0.000 0.443 75 L N 7.886 129.112 121.223 0.006 0.000 2.272 75 L HA 0.343 4.683 4.340 0.000 0.000 0.284 75 L C 0.506 177.376 176.870 0.001 0.000 1.045 75 L CA -0.180 54.661 54.840 0.002 0.000 0.842 75 L CB 0.941 43.002 42.059 0.004 0.000 1.224 75 L HN 0.586 nan 8.230 nan 0.000 0.430 76 E N 6.241 126.439 120.200 -0.004 0.000 1.856 76 E HA 0.055 4.405 4.350 0.000 0.000 0.263 76 E C -0.764 175.835 176.600 -0.001 0.000 1.137 76 E CA -0.121 56.277 56.400 -0.003 0.000 1.007 76 E CB 0.354 30.049 29.700 -0.009 0.000 1.117 76 E HN 0.704 nan 8.360 nan 0.000 0.438 77 E N 2.655 122.857 120.200 0.002 0.000 3.132 77 E HA 0.314 4.664 4.350 0.000 0.000 0.241 77 E C 0.333 176.937 176.600 0.007 0.000 1.196 77 E CA -0.718 55.684 56.400 0.003 0.000 0.869 77 E CB 0.780 30.481 29.700 0.001 0.000 1.387 77 E HN 0.386 nan 8.360 nan 0.000 0.393 78 G N 1.068 109.874 108.800 0.009 0.000 2.683 78 G HA2 -0.090 3.870 3.960 0.000 0.000 0.213 78 G HA3 -0.090 3.870 3.960 0.000 0.000 0.213 78 G C 0.549 175.461 174.900 0.019 0.000 1.142 78 G CA -0.040 45.070 45.100 0.016 0.000 0.793 78 G HN 0.386 nan 8.290 nan 0.000 0.534 79 S N 0.159 115.867 115.700 0.014 0.000 2.577 79 S HA 0.667 5.137 4.470 0.000 0.000 0.294 79 S C 0.111 174.717 174.600 0.009 0.000 1.161 79 S CA -0.156 58.053 58.200 0.015 0.000 1.143 79 S CB 0.389 63.597 63.200 0.013 0.000 0.991 79 S HN 0.542 nan 8.310 nan 0.000 0.475 80 G N 2.252 111.057 108.800 0.008 0.000 2.708 80 G HA2 0.525 4.485 3.960 0.000 0.000 0.289 80 G HA3 0.525 4.485 3.960 0.000 0.000 0.289 80 G C -0.249 174.651 174.900 0.001 0.000 1.416 80 G CA -0.473 44.629 45.100 0.002 0.000 0.829 80 G HN 0.429 nan 8.290 nan 0.000 0.480 81 E N -1.008 119.190 120.200 -0.002 0.000 2.306 81 E HA 0.223 4.573 4.350 0.000 0.000 0.201 81 E C 0.915 177.511 176.600 -0.007 0.000 0.874 81 E CA 0.214 56.612 56.400 -0.003 0.000 0.972 81 E CB 0.453 30.154 29.700 0.001 0.000 0.957 81 E HN 0.255 nan 8.360 nan 0.000 0.492 82 V N 2.157 122.065 119.914 -0.010 0.000 2.785 82 V HA 0.238 4.358 4.120 0.000 0.000 0.300 82 V C 0.656 176.742 176.094 -0.013 0.000 1.062 82 V CA -0.555 61.738 62.300 -0.012 0.000 1.029 82 V CB 1.382 33.189 31.823 -0.026 0.000 1.024 82 V HN 0.158 nan 8.190 nan 0.000 0.477 83 I N 3.972 124.538 120.570 -0.006 0.000 2.578 83 I HA 0.309 4.479 4.170 0.000 0.000 0.286 83 I C 0.937 177.048 176.117 -0.011 0.000 1.126 83 I CA 0.853 62.149 61.300 -0.006 0.000 1.380 83 I CB -0.114 37.893 38.000 0.013 0.000 1.408 83 I HN 0.757 nan 8.210 nan 0.000 0.532 84 G N 6.351 115.144 108.800 -0.012 0.000 3.105 84 G HA2 0.497 4.457 3.960 0.000 0.000 0.277 84 G HA3 0.497 4.457 3.960 0.000 0.000 0.277 84 G C -0.806 174.090 174.900 -0.007 0.000 1.375 84 G CA -0.877 44.217 45.100 -0.011 0.000 0.962 84 G HN 0.311 nan 8.290 nan 0.000 0.541 85 L N 0.936 122.156 121.223 -0.005 0.000 2.455 85 L HA 0.344 4.684 4.340 0.000 0.000 0.272 85 L C 1.587 178.458 176.870 0.001 0.000 1.174 85 L CA 2.075 56.914 54.840 -0.001 0.000 0.869 85 L CB 0.569 42.629 42.059 0.002 0.000 1.130 85 L HN 1.298 nan 8.230 nan 0.000 0.474 86 G N 2.745 111.547 108.800 0.003 0.000 2.213 86 G HA2 -0.243 3.717 3.960 0.000 0.000 0.236 86 G HA3 -0.243 3.717 3.960 0.000 0.000 0.236 86 G C 0.399 175.301 174.900 0.003 0.000 0.991 86 G CA 0.140 45.244 45.100 0.006 0.000 0.629 86 G HN 0.570 nan 8.290 nan 0.000 0.517 87 S N 0.221 115.918 115.700 -0.004 0.000 2.533 87 S HA 0.464 4.934 4.470 0.000 0.000 0.282 87 S C 0.456 175.044 174.600 -0.020 0.000 1.304 87 S CA -0.044 58.148 58.200 -0.014 0.000 1.063 87 S CB 1.973 65.161 63.200 -0.021 0.000 0.881 87 S HN 0.751 nan 8.310 nan 0.000 0.493 88 V N 5.052 124.950 119.914 -0.027 0.000 2.333 88 V HA 0.300 4.420 4.120 0.000 0.000 0.274 88 V C 0.119 176.160 176.094 -0.089 0.000 1.028 88 V CA -0.544 61.740 62.300 -0.027 0.000 0.851 88 V CB 0.805 32.644 31.823 0.026 0.000 1.000 88 V HN 0.656 nan 8.190 nan 0.000 0.456 89 V N 4.481 124.349 119.914 -0.077 0.000 2.834 89 V HA 0.549 4.669 4.120 0.000 0.000 0.313 89 V C -0.113 175.932 176.094 -0.082 0.000 1.060 89 V CA -0.718 61.522 62.300 -0.100 0.000 0.989 89 V CB 2.049 33.829 31.823 -0.073 0.000 1.041 89 V HN 0.913 nan 8.190 nan 0.000 0.459 90 E N 2.814 122.967 120.200 -0.079 0.000 2.260 90 E HA 0.602 4.952 4.350 0.000 0.000 0.266 90 E C -1.677 174.914 176.600 -0.015 0.000 0.887 90 E CA -0.462 55.919 56.400 -0.031 0.000 0.777 90 E CB 2.115 31.825 29.700 0.017 0.000 1.205 90 E HN 0.490 nan 8.360 nan 0.000 0.414 91 L N 2.238 123.451 121.223 -0.018 0.000 2.341 91 L HA 0.511 4.851 4.340 0.000 0.000 0.278 91 L C -0.176 176.811 176.870 0.195 0.000 1.005 91 L CA -0.748 54.125 54.840 0.055 0.000 0.818 91 L CB 1.828 43.832 42.059 -0.091 0.000 1.259 91 L HN 0.506 nan 8.230 nan 0.000 0.418 92 E N 1.878 122.220 120.200 0.238 0.000 2.179 92 E HA 0.178 4.528 4.350 0.000 0.000 0.275 92 E C -1.395 175.325 176.600 0.200 0.000 0.945 92 E CA -0.759 55.766 56.400 0.208 0.000 0.792 92 E CB 1.959 31.719 29.700 0.100 0.000 1.125 92 E HN 0.619 nan 8.360 nan 0.000 0.397 93 D N 5.258 125.717 120.400 0.098 0.000 2.316 93 D HA 0.153 4.793 4.640 0.000 0.000 0.245 93 D C -1.831 174.392 176.300 -0.128 0.000 1.171 93 D CA -2.066 51.801 54.000 -0.223 0.000 0.856 93 D CB 1.575 42.195 40.800 -0.300 0.000 1.090 93 D HN 0.204 nan 8.370 nan 0.000 0.476 94 P HA -0.229 nan 4.420 nan 0.000 0.217 94 P C 1.210 178.467 177.300 -0.072 0.000 1.158 94 P CA 1.362 64.411 63.100 -0.085 0.000 0.887 94 P CB 0.130 31.773 31.700 -0.096 0.000 0.792 95 L N -0.909 120.256 121.223 -0.096 0.000 1.950 95 L HA -0.123 4.217 4.340 0.000 0.000 0.210 95 L C 2.492 179.334 176.870 -0.047 0.000 1.079 95 L CA 2.320 57.118 54.840 -0.069 0.000 0.754 95 L CB -1.779 40.231 42.059 -0.082 0.000 0.889 95 L HN 0.056 nan 8.230 nan 0.000 0.433 96 S N -0.149 115.523 115.700 -0.048 0.000 2.522 96 S HA 0.058 4.528 4.470 0.000 0.000 0.227 96 S C 1.561 176.159 174.600 -0.003 0.000 0.986 96 S CA 0.399 58.587 58.200 -0.020 0.000 0.929 96 S CB -0.148 63.046 63.200 -0.010 0.000 0.769 96 S HN 0.686 nan 8.310 nan 0.000 0.529 97 G N 0.498 109.295 108.800 -0.005 0.000 2.179 97 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 97 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 97 G C -0.193 174.730 174.900 0.038 0.000 1.010 97 G CA 0.370 45.479 45.100 0.014 0.000 0.736 97 G HN 0.635 nan 8.290 nan 0.000 0.513 98 E N -0.349 119.884 120.200 0.055 0.000 2.344 98 E HA 0.552 4.902 4.350 0.000 0.000 0.270 98 E C 0.673 177.344 176.600 0.118 0.000 1.021 98 E CA -0.366 56.085 56.400 0.086 0.000 0.887 98 E CB 0.359 30.126 29.700 0.112 0.000 0.997 98 E HN 0.261 nan 8.360 nan 0.000 0.429 99 R N 3.299 123.850 120.500 0.085 0.000 2.207 99 R HA 0.391 4.731 4.340 0.000 0.000 0.334 99 R C -1.372 174.961 176.300 0.056 0.000 1.013 99 R CA -0.759 55.386 56.100 0.076 0.000 0.858 99 R CB 0.321 30.654 30.300 0.055 0.000 1.094 99 R HN 0.385 nan 8.270 nan 0.000 0.457 100 L N 2.558 123.803 121.223 0.036 0.000 2.333 100 L HA 0.567 4.907 4.340 0.000 0.000 0.280 100 L C -0.768 176.078 176.870 -0.040 0.000 1.004 100 L CA -0.025 54.799 54.840 -0.026 0.000 0.820 100 L CB 1.972 43.958 42.059 -0.121 0.000 1.247 100 L HN 0.603 nan 8.230 nan 0.000 0.416 101 S N 4.522 120.206 115.700 -0.027 0.000 2.442 101 S HA 0.862 5.332 4.470 0.000 0.000 0.297 101 S C -0.903 173.675 174.600 -0.037 0.000 1.131 101 S CA -0.370 57.819 58.200 -0.017 0.000 1.092 101 S CB 1.037 64.243 63.200 0.010 0.000 0.998 101 S HN 0.643 nan 8.310 nan 0.000 0.478 102 V N 3.697 123.585 119.914 -0.043 0.000 3.206 102 V HA 0.649 4.769 4.120 0.000 0.000 0.305 102 V C -1.408 174.666 176.094 -0.033 0.000 1.257 102 V CA -0.618 61.653 62.300 -0.047 0.000 1.057 102 V CB 2.524 34.300 31.823 -0.077 0.000 1.075 102 V HN 0.936 nan 8.190 nan 0.000 0.443 103 Q N 1.375 121.159 119.800 -0.027 0.000 2.275 103 Q HA 0.544 4.885 4.340 0.000 0.000 0.258 103 Q C -1.939 174.051 176.000 -0.017 0.000 0.960 103 Q CA -0.430 55.362 55.803 -0.018 0.000 0.801 103 Q CB 2.199 30.934 28.738 -0.005 0.000 1.302 103 Q HN 0.588 nan 8.270 nan 0.000 0.433 104 V N 4.333 124.237 119.914 -0.017 0.000 2.488 104 V HA 0.427 4.547 4.120 0.000 0.000 0.277 104 V C 0.310 176.401 176.094 -0.006 0.000 1.046 104 V CA -0.171 62.121 62.300 -0.013 0.000 0.986 104 V CB 0.699 32.514 31.823 -0.012 0.000 0.989 104 V HN 0.572 nan 8.190 nan 0.000 0.475 105 V N 1.649 121.560 119.914 -0.004 0.000 3.160 105 V HA 0.664 4.784 4.120 0.000 0.000 0.310 105 V C -0.002 176.092 176.094 0.000 0.000 1.181 105 V CA -0.962 61.339 62.300 0.001 0.000 1.047 105 V CB 1.722 33.547 31.823 0.003 0.000 1.068 105 V HN 0.636 nan 8.190 nan 0.000 0.441 106 S N 1.866 117.569 115.700 0.004 0.000 2.573 106 S HA 0.204 4.674 4.470 0.000 0.000 0.277 106 S C -1.629 172.970 174.600 -0.001 0.000 1.346 106 S CA -0.025 58.177 58.200 0.003 0.000 1.034 106 S CB 0.774 63.978 63.200 0.007 0.000 0.879 106 S HN 0.803 nan 8.310 nan 0.000 0.528 107 P HA -0.236 nan 4.420 nan 0.000 0.220 107 P C 1.227 178.523 177.300 -0.007 0.000 1.155 107 P CA 1.799 64.896 63.100 -0.005 0.000 0.880 107 P CB 0.013 31.711 31.700 -0.004 0.000 0.790 108 A N -0.725 122.090 122.820 -0.008 0.000 2.067 108 A HA -0.187 4.133 4.320 0.000 0.000 0.219 108 A C 1.942 179.517 177.584 -0.015 0.000 1.158 108 A CA 1.417 53.447 52.037 -0.013 0.000 0.661 108 A CB -0.874 18.116 19.000 -0.016 0.000 0.801 108 A HN 0.252 nan 8.150 nan 0.000 0.452 109 E N -0.117 120.077 120.200 -0.009 0.000 2.447 109 E HA 0.275 4.625 4.350 0.000 0.000 0.195 109 E C 0.832 177.427 176.600 -0.008 0.000 1.028 109 E CA 0.068 56.463 56.400 -0.008 0.000 0.876 109 E CB -0.024 29.677 29.700 0.001 0.000 0.885 109 E HN 0.588 nan 8.360 nan 0.000 0.500 110 A N 2.422 125.237 122.820 -0.009 0.000 2.587 110 A HA 0.007 4.327 4.320 0.000 0.000 0.233 110 A C 0.297 177.875 177.584 -0.011 0.000 1.049 110 A CA 0.491 52.523 52.037 -0.010 0.000 0.754 110 A CB 0.141 19.135 19.000 -0.010 0.000 0.977 110 A HN 0.238 nan 8.150 nan 0.000 0.509 111 N N 2.331 121.025 118.700 -0.010 0.000 3.429 111 N HA 0.002 4.742 4.740 0.000 0.000 0.221 111 N C 0.028 175.532 175.510 -0.010 0.000 1.195 111 N CA -0.365 52.679 53.050 -0.010 0.000 0.938 111 N CB 1.062 39.543 38.487 -0.009 0.000 1.609 111 N HN 0.213 nan 8.380 nan 0.000 0.704 112 V N 3.417 123.325 119.914 -0.011 0.000 2.688 112 V HA -0.176 3.944 4.120 0.000 0.000 0.256 112 V C 2.153 178.242 176.094 -0.008 0.000 1.084 112 V CA 1.397 63.691 62.300 -0.011 0.000 1.103 112 V CB -0.259 31.558 31.823 -0.010 0.000 0.688 112 V HN 0.584 nan 8.190 nan 0.000 0.480 113 L N -0.751 120.467 121.223 -0.007 0.000 2.395 113 L HA 0.039 4.379 4.340 0.000 0.000 0.218 113 L C 0.856 177.724 176.870 -0.004 0.000 1.130 113 L CA 0.558 55.395 54.840 -0.005 0.000 0.826 113 L CB -0.502 41.553 42.059 -0.005 0.000 0.941 113 L HN 0.284 nan 8.230 nan 0.000 0.451 114 D N -0.692 119.706 120.400 -0.004 0.000 2.371 114 D HA 0.062 4.702 4.640 0.000 0.000 0.242 114 D C 1.504 177.804 176.300 -0.000 0.000 1.218 114 D CA 0.487 54.486 54.000 -0.001 0.000 0.945 114 D CB 0.761 41.561 40.800 -0.001 0.000 1.137 114 D HN 0.015 nan 8.370 nan 0.000 0.464 115 T N -0.959 113.597 114.554 0.003 0.000 2.474 115 T HA -0.059 4.291 4.350 0.000 0.000 0.254 115 T C -1.716 172.986 174.700 0.004 0.000 1.191 115 T CA 0.497 62.600 62.100 0.005 0.000 1.231 115 T CB -1.511 67.362 68.868 0.008 0.000 0.865 115 T HN 0.306 nan 8.240 nan 0.000 0.398 116 P HA 0.329 nan 4.420 nan 0.000 0.280 116 P C -0.419 176.877 177.300 -0.006 0.000 1.244 116 P CA -0.307 62.794 63.100 0.002 0.000 0.784 116 P CB 0.143 31.848 31.700 0.008 0.000 0.913 117 M N 2.890 122.482 119.600 -0.014 0.000 2.574 117 M HA -0.025 4.455 4.480 0.000 0.000 0.349 117 M C 0.471 176.759 176.300 -0.020 0.000 1.735 117 M CA 0.889 56.178 55.300 -0.019 0.000 1.178 117 M CB -0.468 32.115 32.600 -0.028 0.000 2.070 117 M HN 0.145 nan 8.290 nan 0.000 0.460 118 K N 5.024 125.416 120.400 -0.014 0.000 2.363 118 K HA 0.324 4.644 4.320 0.000 0.000 0.289 118 K C -0.507 176.084 176.600 -0.016 0.000 1.063 118 K CA 0.055 56.334 56.287 -0.013 0.000 0.967 118 K CB 0.220 32.716 32.500 -0.007 0.000 0.987 118 K HN 0.567 nan 8.250 nan 0.000 0.473 119 I N 1.316 121.874 120.570 -0.019 0.000 2.440 119 I HA 0.111 4.281 4.170 0.000 0.000 0.294 119 I C 0.579 176.688 176.117 -0.014 0.000 0.995 119 I CA -0.674 60.614 61.300 -0.021 0.000 1.306 119 I CB 1.583 39.566 38.000 -0.028 0.000 1.407 119 I HN 0.404 nan 8.210 nan 0.000 0.501 120 S N 2.931 118.624 115.700 -0.012 0.000 2.573 120 S HA -0.056 4.414 4.470 0.000 0.000 0.277 120 S C 0.825 175.421 174.600 -0.006 0.000 1.346 120 S CA -0.345 57.850 58.200 -0.008 0.000 1.034 120 S CB 0.804 64.000 63.200 -0.007 0.000 0.879 120 S HN 0.712 nan 8.310 nan 0.000 0.528 121 D N 1.981 122.379 120.400 -0.004 0.000 2.078 121 D HA -0.066 4.574 4.640 0.000 0.000 0.193 121 D C 1.469 177.769 176.300 -0.001 0.000 0.990 121 D CA 1.437 55.435 54.000 -0.002 0.000 0.827 121 D CB -0.196 40.604 40.800 -0.000 0.000 0.975 121 D HN 0.601 nan 8.370 nan 0.000 0.451 122 A N -0.080 122.740 122.820 -0.001 0.000 2.416 122 A HA 0.250 4.570 4.320 0.000 0.000 0.252 122 A C 0.659 178.242 177.584 -0.000 0.000 1.353 122 A CA 0.073 52.110 52.037 0.001 0.000 0.996 122 A CB -0.462 18.538 19.000 0.000 0.000 0.961 122 A HN 0.140 nan 8.150 nan 0.000 0.523 123 S N -0.214 115.485 115.700 -0.002 0.000 2.508 123 S HA 0.463 4.933 4.470 0.000 0.000 0.284 123 S C -1.562 173.037 174.600 -0.002 0.000 1.192 123 S CA -1.408 56.790 58.200 -0.004 0.000 1.070 123 S CB 1.157 64.352 63.200 -0.009 0.000 1.004 123 S HN 0.097 nan 8.310 nan 0.000 0.493 124 P HA -0.238 nan 4.420 nan 0.000 0.214 124 P C 1.676 178.977 177.300 0.001 0.000 1.164 124 P CA 1.753 64.855 63.100 0.003 0.000 0.942 124 P CB -0.085 31.618 31.700 0.004 0.000 0.791 125 M N -1.099 118.495 119.600 -0.010 0.000 2.149 125 M HA -0.127 4.353 4.480 0.000 0.000 0.261 125 M C 1.943 178.231 176.300 -0.020 0.000 1.064 125 M CA 2.486 57.771 55.300 -0.025 0.000 1.102 125 M CB -0.959 31.611 32.600 -0.051 0.000 1.369 125 M HN -0.076 nan 8.290 nan 0.000 0.408 126 G N 0.743 109.534 108.800 -0.014 0.000 2.418 126 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 126 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 126 G C 1.570 176.475 174.900 0.008 0.000 1.158 126 G CA 0.945 46.040 45.100 -0.008 0.000 0.771 126 G HN 0.378 nan 8.290 nan 0.000 0.545 127 K N 1.382 121.790 120.400 0.013 0.000 1.978 127 K HA -0.037 4.283 4.320 0.000 0.000 0.214 127 K C 2.804 179.436 176.600 0.052 0.000 1.049 127 K CA 1.627 57.930 56.287 0.026 0.000 0.939 127 K CB -0.962 31.552 32.500 0.023 0.000 0.721 127 K HN 0.150 nan 8.250 nan 0.000 0.441 128 A N 1.746 124.593 122.820 0.046 0.000 1.971 128 A HA -0.194 4.126 4.320 0.000 0.000 0.222 128 A C 2.416 180.062 177.584 0.102 0.000 1.182 128 A CA 1.984 54.056 52.037 0.058 0.000 0.649 128 A CB -0.623 18.387 19.000 0.017 0.000 0.818 128 A HN 0.406 nan 8.150 nan 0.000 0.458 129 L N -1.830 119.438 121.223 0.075 0.000 2.162 129 L HA 0.123 4.463 4.340 0.000 0.000 0.205 129 L C 0.966 177.914 176.870 0.131 0.000 1.086 129 L CA -0.208 54.685 54.840 0.089 0.000 0.778 129 L CB -0.526 41.544 42.059 0.018 0.000 0.928 129 L HN 0.322 nan 8.230 nan 0.000 0.446 130 L N 1.030 122.299 121.223 0.076 0.000 2.513 130 L HA 0.229 4.569 4.340 0.000 0.000 0.272 130 L C 1.004 177.860 176.870 -0.024 0.000 1.187 130 L CA 1.283 56.139 54.840 0.027 0.000 0.895 130 L CB 0.663 42.725 42.059 0.005 0.000 1.147 130 L HN 0.345 nan 8.230 nan 0.000 0.483 131 G N 2.057 110.805 108.800 -0.086 0.000 2.176 131 G HA2 -0.196 3.764 3.960 0.000 0.000 0.232 131 G HA3 -0.196 3.764 3.960 0.000 0.000 0.232 131 G C 0.287 174.948 174.900 -0.398 0.000 0.986 131 G CA -0.061 44.899 45.100 -0.233 0.000 0.643 131 G HN 0.702 nan 8.290 nan 0.000 0.522 132 H N 0.095 119.161 119.070 -0.007 0.000 2.737 132 H HA 0.735 5.291 4.556 0.000 0.000 0.358 132 H C 0.631 175.953 175.328 -0.010 0.000 1.187 132 H CA 0.067 56.112 56.048 -0.005 0.000 1.221 132 H CB 1.562 31.324 29.762 -0.001 0.000 1.799 132 H HN 0.629 nan 8.280 nan 0.000 0.568 133 R N -0.443 120.134 120.500 0.128 0.000 2.867 133 R HA 0.478 4.819 4.340 0.000 0.000 0.268 133 R C -1.050 175.277 176.300 0.046 0.000 1.014 133 R CA -1.011 55.124 56.100 0.057 0.000 0.946 133 R CB 0.826 31.148 30.300 0.037 0.000 1.208 133 R HN 0.170 nan 8.270 nan 0.000 0.477 134 V N 1.721 121.646 119.914 0.019 0.000 2.742 134 V HA 0.036 4.156 4.120 0.000 0.000 0.302 134 V C 1.496 177.604 176.094 0.023 0.000 1.133 134 V CA 2.234 64.541 62.300 0.013 0.000 1.284 134 V CB 0.083 31.910 31.823 0.006 0.000 0.850 134 V HN 1.163 nan 8.190 nan 0.000 0.494 135 G N 3.505 112.319 108.800 0.022 0.000 2.493 135 G HA2 -0.193 3.767 3.960 0.000 0.000 0.206 135 G HA3 -0.193 3.767 3.960 0.000 0.000 0.206 135 G C 0.158 175.071 174.900 0.020 0.000 1.109 135 G CA 0.083 45.196 45.100 0.022 0.000 0.689 135 G HN 0.657 nan 8.290 nan 0.000 0.516 136 D N 0.400 120.816 120.400 0.027 0.000 2.341 136 D HA 0.394 5.034 4.640 0.000 0.000 0.233 136 D C 0.214 176.503 176.300 -0.019 0.000 1.270 136 D CA 1.116 55.122 54.000 0.010 0.000 0.883 136 D CB 1.269 42.086 40.800 0.028 0.000 1.207 136 D HN 0.432 nan 8.370 nan 0.000 0.471 137 V N 1.628 121.512 119.914 -0.051 0.000 2.711 137 V HA 0.454 4.574 4.120 0.000 0.000 0.304 137 V C -0.383 175.661 176.094 -0.084 0.000 1.097 137 V CA -0.665 61.609 62.300 -0.043 0.000 0.906 137 V CB 1.735 33.544 31.823 -0.024 0.000 1.015 137 V HN 0.351 nan 8.190 nan 0.000 0.427 138 L N 2.313 123.497 121.223 -0.064 0.000 2.479 138 L HA 0.889 5.229 4.340 0.000 0.000 0.255 138 L C -0.311 176.560 176.870 0.002 0.000 1.026 138 L CA -0.559 54.235 54.840 -0.076 0.000 0.842 138 L CB 2.173 44.117 42.059 -0.192 0.000 1.444 138 L HN 0.441 nan 8.230 nan 0.000 0.409 139 S N 0.414 116.113 115.700 -0.002 0.000 2.648 139 S HA 0.946 5.416 4.470 0.000 0.000 0.305 139 S C -0.736 173.881 174.600 0.029 0.000 1.094 139 S CA -0.616 57.600 58.200 0.027 0.000 0.983 139 S CB 1.857 65.062 63.200 0.009 0.000 1.101 139 S HN 0.489 nan 8.310 nan 0.000 0.514 140 L N 0.602 121.851 121.223 0.044 0.000 2.630 140 L HA 0.543 4.883 4.340 0.000 0.000 0.258 140 L C -1.362 175.530 176.870 0.036 0.000 1.072 140 L CA -0.897 53.965 54.840 0.036 0.000 0.885 140 L CB 1.858 43.941 42.059 0.039 0.000 1.502 140 L HN 0.468 nan 8.230 nan 0.000 0.406 141 D N -0.022 120.394 120.400 0.027 0.000 2.193 141 D HA 0.631 5.271 4.640 0.000 0.000 0.249 141 D C -1.262 175.055 176.300 0.028 0.000 1.034 141 D CA 0.117 54.131 54.000 0.024 0.000 0.902 141 D CB 1.995 42.805 40.800 0.016 0.000 1.182 141 D HN 0.468 nan 8.370 nan 0.000 0.436 142 T N 2.853 117.423 114.554 0.028 0.000 2.916 142 T HA 0.287 4.637 4.350 0.000 0.000 0.305 142 T C -1.941 172.772 174.700 0.020 0.000 1.119 142 T CA -1.029 61.089 62.100 0.028 0.000 1.008 142 T CB 2.036 70.930 68.868 0.044 0.000 1.129 142 T HN 0.102 nan 8.240 nan 0.000 0.480 143 P HA -0.216 nan 4.420 nan 0.000 0.218 143 P C 1.374 178.681 177.300 0.011 0.000 1.152 143 P CA 1.299 64.407 63.100 0.013 0.000 0.857 143 P CB 0.180 31.887 31.700 0.012 0.000 0.787 144 K N -1.999 118.409 120.400 0.014 0.000 2.228 144 K HA 0.137 4.457 4.320 0.000 0.000 0.202 144 K C 1.324 177.928 176.600 0.007 0.000 1.051 144 K CA 1.644 57.938 56.287 0.010 0.000 0.960 144 K CB -0.113 32.395 32.500 0.013 0.000 0.743 144 K HN 0.211 nan 8.250 nan 0.000 0.458 145 G N 0.395 109.200 108.800 0.009 0.000 2.033 145 G HA2 0.042 4.002 3.960 0.000 0.000 0.088 145 G HA3 0.042 4.002 3.960 0.000 0.000 0.088 145 G C -1.331 173.575 174.900 0.009 0.000 0.790 145 G CA -0.218 44.885 45.100 0.004 0.000 1.131 145 G HN 0.255 nan 8.290 nan 0.000 0.361 146 R N 0.808 121.312 120.500 0.006 0.000 0.000 146 R HA 0.369 4.709 4.340 0.000 0.000 0.000 146 R C -1.809 174.485 176.300 -0.010 0.000 0.000 146 R CA -0.512 55.596 56.100 0.013 0.000 0.000 146 R CB 0.635 30.939 30.300 0.008 0.000 0.000 146 R HN 0.528 nan 8.270 nan 0.000 0.000 147 R N 2.848 123.353 120.500 0.007 0.000 2.343 147 R HA 0.286 4.626 4.340 0.000 0.000 0.320 147 R C -0.864 175.348 176.300 -0.146 0.000 0.956 147 R CA -0.920 55.111 56.100 -0.115 0.000 0.836 147 R CB 1.854 32.057 30.300 -0.161 0.000 1.151 147 R HN 0.463 nan 8.270 nan 0.000 0.450 148 E N 2.188 122.256 120.200 -0.220 0.000 2.331 148 E HA 0.292 4.642 4.350 0.000 0.000 0.272 148 E C -0.920 175.480 176.600 -0.333 0.000 1.036 148 E CA 0.148 56.468 56.400 -0.133 0.000 0.864 148 E CB 0.651 30.296 29.700 -0.092 0.000 1.035 148 E HN 0.252 nan 8.360 nan 0.000 0.408 149 F N 0.667 120.596 119.950 -0.035 0.000 2.593 149 F HA 0.478 5.005 4.527 0.000 0.000 0.320 149 F C 0.138 175.917 175.800 -0.036 0.000 1.060 149 F CA -1.052 56.931 58.000 -0.029 0.000 0.940 149 F CB 1.585 40.570 39.000 -0.026 0.000 1.268 149 F HN 0.206 nan 8.300 nan 0.000 0.475 150 R N 1.511 122.108 120.500 0.162 0.000 2.343 150 R HA 0.617 4.957 4.340 0.000 0.000 0.320 150 R C -1.729 174.617 176.300 0.076 0.000 0.956 150 R CA -0.562 55.586 56.100 0.079 0.000 0.836 150 R CB 1.332 31.657 30.300 0.041 0.000 1.151 150 R HN 0.549 nan 8.270 nan 0.000 0.450 151 V N 6.088 126.028 119.914 0.044 0.000 2.442 151 V HA -0.066 4.054 4.120 0.000 0.000 0.272 151 V C 1.470 177.575 176.094 0.018 0.000 0.989 151 V CA 0.209 62.522 62.300 0.021 0.000 1.123 151 V CB 0.677 32.506 31.823 0.010 0.000 1.008 151 V HN 0.758 nan 8.190 nan 0.000 0.469 152 V N 4.114 124.041 119.914 0.023 0.000 2.667 152 V HA 0.150 4.270 4.120 0.000 0.000 0.252 152 V C 1.017 177.122 176.094 0.018 0.000 1.065 152 V CA 1.732 64.050 62.300 0.030 0.000 1.083 152 V CB -0.309 31.544 31.823 0.049 0.000 0.692 152 V HN 1.045 nan 8.190 nan 0.000 0.468 153 A N -0.908 121.890 122.820 -0.037 0.000 2.549 153 A HA 0.709 5.029 4.320 0.000 0.000 0.291 153 A C -1.559 175.839 177.584 -0.311 0.000 1.034 153 A CA -0.546 51.425 52.037 -0.109 0.000 0.655 153 A CB 0.862 19.873 19.000 0.019 0.000 1.299 153 A HN 0.116 nan 8.150 nan 0.000 0.427 154 I N 2.556 122.919 120.570 -0.345 0.000 2.595 154 I HA 0.283 4.453 4.170 0.000 0.000 0.276 154 I C -0.821 175.124 176.117 -0.287 0.000 1.109 154 I CA -0.431 60.667 61.300 -0.336 0.000 1.084 154 I CB 1.255 39.175 38.000 -0.133 0.000 1.206 154 I HN 0.606 nan 8.210 nan 0.000 0.486 155 H N 4.570 123.644 119.070 0.006 0.000 2.914 155 H HA 0.347 4.903 4.556 0.000 0.000 0.264 155 H C 0.860 176.191 175.328 0.004 0.000 1.433 155 H CA -0.520 55.532 56.048 0.005 0.000 1.342 155 H CB 0.162 29.927 29.762 0.004 0.000 1.582 155 H HN 0.704 nan 8.280 nan 0.000 0.525 156 G N 0.000 108.829 108.800 0.049 0.000 5.446 156 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 156 G CA 0.000 45.117 45.100 0.028 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925