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_X 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 0.000 176.109 176.094 0.024 0.000 1.182 5 V CA 0.000 62.312 62.300 0.019 0.000 1.235 5 V CB 0.000 31.837 31.823 0.023 0.000 1.184 6 K N 5.272 125.686 120.400 0.024 0.000 2.323 6 K HA 0.864 5.184 4.320 -0.000 0.000 0.259 6 K C -1.315 175.307 176.600 0.037 0.000 0.947 6 K CA -0.602 55.702 56.287 0.027 0.000 0.819 6 K CB 2.474 34.985 32.500 0.018 0.000 1.109 6 K HN 0.479 nan 8.250 nan 0.000 0.429 7 L N 1.446 122.700 121.223 0.051 0.000 2.354 7 L HA 0.497 4.837 4.340 -0.000 0.000 0.264 7 L C 0.270 177.178 176.870 0.063 0.000 1.008 7 L CA -1.042 53.840 54.840 0.071 0.000 0.819 7 L CB 2.320 44.456 42.059 0.128 0.000 1.339 7 L HN 0.701 nan 8.230 nan 0.000 0.420 8 T N -3.071 111.522 114.554 0.065 0.000 2.934 8 T HA 0.318 4.668 4.350 -0.000 0.000 0.283 8 T C 0.775 175.522 174.700 0.078 0.000 1.005 8 T CA -0.858 61.273 62.100 0.052 0.000 1.041 8 T CB 1.779 70.671 68.868 0.041 0.000 1.042 8 T HN 0.542 nan 8.240 nan 0.000 0.505 9 K N 0.811 121.240 120.400 0.049 0.000 2.113 9 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 9 K C 2.528 179.192 176.600 0.106 0.000 1.047 9 K CA 1.439 57.761 56.287 0.058 0.000 0.928 9 K CB -0.638 31.872 32.500 0.016 0.000 0.716 9 K HN 0.739 nan 8.250 nan 0.000 0.446 10 A N 1.374 124.236 122.820 0.071 0.000 1.845 10 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 10 A C 2.491 180.117 177.584 0.070 0.000 1.195 10 A CA 2.007 54.081 52.037 0.060 0.000 0.616 10 A CB -1.397 17.625 19.000 0.037 0.000 0.832 10 A HN 0.418 nan 8.150 nan 0.000 0.443 11 G N -1.564 107.277 108.800 0.069 0.000 2.491 11 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 11 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 11 G C 1.562 176.501 174.900 0.064 0.000 1.180 11 G CA 1.456 46.589 45.100 0.056 0.000 0.774 11 G HN 0.594 nan 8.290 nan 0.000 0.562 12 Y N 1.229 121.529 120.300 -0.001 0.000 2.053 12 Y HA -0.231 4.319 4.550 -0.000 0.000 0.277 12 Y C 2.802 178.701 175.900 -0.001 0.000 1.159 12 Y CA 2.585 60.684 58.100 -0.001 0.000 1.125 12 Y CB -0.417 38.043 38.460 -0.001 0.000 0.969 12 Y HN 0.383 nan 8.280 nan 0.000 0.492 13 E N -0.078 120.230 120.200 0.180 0.000 2.065 13 E HA -0.320 4.030 4.350 -0.000 0.000 0.201 13 E C 2.341 178.921 176.600 -0.034 0.000 1.016 13 E CA 1.938 58.392 56.400 0.089 0.000 0.818 13 E CB -0.174 29.591 29.700 0.109 0.000 0.749 13 E HN 0.509 nan 8.360 nan 0.000 0.453 14 R N 0.014 120.501 120.500 -0.022 0.000 2.080 14 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 14 R C 2.678 178.932 176.300 -0.076 0.000 1.137 14 R CA 1.679 57.758 56.100 -0.037 0.000 0.943 14 R CB -0.530 29.758 30.300 -0.019 0.000 0.846 14 R HN 0.295 nan 8.270 nan 0.000 0.431 15 L N 0.105 121.260 121.223 -0.113 0.000 2.131 15 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 15 L C 2.584 179.343 176.870 -0.185 0.000 1.092 15 L CA 0.739 55.497 54.840 -0.137 0.000 0.759 15 L CB -0.294 41.679 42.059 -0.143 0.000 0.903 15 L HN 0.234 nan 8.230 nan 0.000 0.435 16 M N -0.071 119.362 119.600 -0.279 0.000 2.132 16 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 16 M C 2.213 178.436 176.300 -0.127 0.000 1.065 16 M CA 1.841 56.982 55.300 -0.265 0.000 1.122 16 M CB -0.317 32.075 32.600 -0.348 0.000 1.365 16 M HN 0.121 nan 8.290 nan 0.000 0.411 17 Q N -0.707 119.038 119.800 -0.092 0.000 2.046 17 Q HA -0.243 4.097 4.340 -0.000 0.000 0.200 17 Q C 2.230 178.202 176.000 -0.047 0.000 0.975 17 Q CA 1.880 57.652 55.803 -0.051 0.000 0.836 17 Q CB -0.398 28.320 28.738 -0.032 0.000 0.896 17 Q HN 0.695 nan 8.270 nan 0.000 0.428 18 Q N 0.632 120.400 119.800 -0.053 0.000 2.077 18 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 18 Q C 2.160 178.133 176.000 -0.044 0.000 0.989 18 Q CA 1.308 57.086 55.803 -0.043 0.000 0.853 18 Q CB -0.135 28.576 28.738 -0.045 0.000 0.907 18 Q HN 0.312 nan 8.270 nan 0.000 0.418 19 L N 1.388 122.576 121.223 -0.058 0.000 2.013 19 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 19 L C 2.102 178.950 176.870 -0.038 0.000 1.073 19 L CA 1.981 56.790 54.840 -0.051 0.000 0.753 19 L CB -0.575 41.443 42.059 -0.068 0.000 0.890 19 L HN 0.223 nan 8.230 nan 0.000 0.432 20 E N -0.177 120.000 120.200 -0.038 0.000 2.049 20 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 20 E C 2.321 178.909 176.600 -0.020 0.000 1.007 20 E CA 1.378 57.763 56.400 -0.025 0.000 0.809 20 E CB -0.350 29.336 29.700 -0.022 0.000 0.749 20 E HN 0.394 nan 8.360 nan 0.000 0.450 21 R N 1.147 121.634 120.500 -0.021 0.000 2.091 21 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 21 R C 2.109 178.399 176.300 -0.016 0.000 1.136 21 R CA 1.072 57.161 56.100 -0.017 0.000 0.959 21 R CB -0.454 29.835 30.300 -0.018 0.000 0.856 21 R HN 0.248 nan 8.270 nan 0.000 0.437 22 E N -0.019 120.169 120.200 -0.020 0.000 2.338 22 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 22 E C 1.877 178.468 176.600 -0.015 0.000 1.007 22 E CA 0.613 57.002 56.400 -0.018 0.000 0.849 22 E CB -0.068 29.620 29.700 -0.020 0.000 0.774 22 E HN 0.341 nan 8.360 nan 0.000 0.506 23 R N 0.756 121.247 120.500 -0.015 0.000 2.075 23 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 23 R C 2.218 178.512 176.300 -0.010 0.000 1.114 23 R CA 0.853 56.946 56.100 -0.012 0.000 0.972 23 R CB 0.029 30.322 30.300 -0.012 0.000 0.869 23 R HN 0.188 nan 8.270 nan 0.000 0.437 24 E N 0.306 120.500 120.200 -0.010 0.000 2.077 24 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 24 E C 2.051 178.646 176.600 -0.008 0.000 0.989 24 E CA 1.066 57.461 56.400 -0.008 0.000 0.800 24 E CB 0.033 29.729 29.700 -0.008 0.000 0.746 24 E HN 0.261 nan 8.360 nan 0.000 0.452 25 R N 0.257 120.751 120.500 -0.010 0.000 2.096 25 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 25 R C 2.395 178.690 176.300 -0.009 0.000 1.127 25 R CA 0.767 56.861 56.100 -0.009 0.000 0.968 25 R CB -0.288 30.006 30.300 -0.011 0.000 0.861 25 R HN 0.109 nan 8.270 nan 0.000 0.440 26 L N 1.245 122.462 121.223 -0.009 0.000 2.027 26 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 26 L C 2.476 179.342 176.870 -0.007 0.000 1.074 26 L CA 1.747 56.582 54.840 -0.009 0.000 0.745 26 L CB -0.568 41.486 42.059 -0.009 0.000 0.898 26 L HN 0.149 nan 8.230 nan 0.000 0.433 27 Q N -0.678 119.118 119.800 -0.006 0.000 2.135 27 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 27 Q C 1.955 177.952 176.000 -0.005 0.000 0.981 27 Q CA 2.047 57.847 55.803 -0.005 0.000 0.856 27 Q CB -0.019 28.717 28.738 -0.004 0.000 0.902 27 Q HN 0.657 nan 8.270 nan 0.000 0.425 28 E N -0.026 120.171 120.200 -0.006 0.000 2.015 28 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 28 E C 2.013 178.609 176.600 -0.006 0.000 0.991 28 E CA 0.840 57.237 56.400 -0.005 0.000 0.802 28 E CB -0.214 29.482 29.700 -0.006 0.000 0.759 28 E HN 0.460 nan 8.360 nan 0.000 0.447 29 A N 1.093 123.908 122.820 -0.008 0.000 1.958 29 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 29 A C 2.380 179.959 177.584 -0.008 0.000 1.178 29 A CA 2.264 54.296 52.037 -0.009 0.000 0.642 29 A CB -1.102 17.892 19.000 -0.010 0.000 0.816 29 A HN 0.215 nan 8.150 nan 0.000 0.453 30 T N -0.198 114.352 114.554 -0.006 0.000 2.614 30 T HA -0.184 4.166 4.350 -0.000 0.000 0.263 30 T C 2.019 176.717 174.700 -0.003 0.000 1.055 30 T CA 1.739 63.836 62.100 -0.005 0.000 1.162 30 T CB -0.301 68.564 68.868 -0.003 0.000 0.863 30 T HN 0.695 nan 8.240 nan 0.000 0.414 31 K N 0.716 121.115 120.400 -0.002 0.000 2.071 31 K HA -0.243 4.077 4.320 -0.000 0.000 0.217 31 K C 2.149 178.748 176.600 -0.001 0.000 1.054 31 K CA 1.956 58.242 56.287 -0.001 0.000 0.937 31 K CB -0.559 31.940 32.500 -0.001 0.000 0.719 31 K HN 0.168 nan 8.250 nan 0.000 0.454 32 I N 1.558 122.125 120.570 -0.004 0.000 2.091 32 I HA -0.280 3.890 4.170 -0.000 0.000 0.239 32 I C 2.550 178.663 176.117 -0.007 0.000 1.061 32 I CA 1.004 62.301 61.300 -0.006 0.000 1.317 32 I CB -0.766 37.228 38.000 -0.009 0.000 1.031 32 I HN 0.256 nan 8.210 nan 0.000 0.401 33 L N 0.176 121.394 121.223 -0.009 0.000 1.978 33 L HA -0.327 4.013 4.340 -0.000 0.000 0.218 33 L C 2.697 179.566 176.870 -0.002 0.000 1.075 33 L CA 2.380 57.214 54.840 -0.010 0.000 0.767 33 L CB -0.863 41.190 42.059 -0.010 0.000 0.890 33 L HN 0.455 nan 8.230 nan 0.000 0.434 34 Q N -1.050 118.751 119.800 0.002 0.000 2.096 34 Q HA -0.289 4.051 4.340 -0.000 0.000 0.208 34 Q C 1.968 177.976 176.000 0.013 0.000 0.993 34 Q CA 2.185 57.993 55.803 0.009 0.000 0.862 34 Q CB -0.171 28.572 28.738 0.007 0.000 0.915 34 Q HN 0.551 nan 8.270 nan 0.000 0.416 35 E N 0.549 120.754 120.200 0.009 0.000 2.051 35 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 35 E C 2.234 178.845 176.600 0.018 0.000 0.991 35 E CA 1.151 57.558 56.400 0.012 0.000 0.799 35 E CB -0.399 29.305 29.700 0.007 0.000 0.748 35 E HN 0.450 nan 8.360 nan 0.000 0.449 36 L N 0.242 121.471 121.223 0.010 0.000 1.944 36 L HA -0.231 4.109 4.340 -0.000 0.000 0.218 36 L C 2.799 179.695 176.870 0.043 0.000 1.075 36 L CA 1.561 56.407 54.840 0.009 0.000 0.767 36 L CB -0.558 41.486 42.059 -0.025 0.000 0.890 36 L HN 0.109 nan 8.230 nan 0.000 0.434 37 M N -0.892 118.734 119.600 0.044 0.000 2.255 37 M HA -0.232 4.248 4.480 -0.000 0.000 0.259 37 M C 2.105 178.467 176.300 0.103 0.000 1.071 37 M CA 1.504 56.864 55.300 0.100 0.000 1.074 37 M CB -0.314 32.328 32.600 0.071 0.000 1.384 37 M HN 0.231 nan 8.290 nan 0.000 0.415 38 E N -0.881 119.356 120.200 0.063 0.000 2.216 38 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 38 E C 2.129 178.759 176.600 0.051 0.000 0.988 38 E CA 0.889 57.317 56.400 0.047 0.000 0.834 38 E CB -0.099 29.619 29.700 0.030 0.000 0.772 38 E HN 0.441 nan 8.360 nan 0.000 0.479 39 S N 0.426 116.164 115.700 0.062 0.000 2.348 39 S HA -0.140 4.330 4.470 -0.000 0.000 0.221 39 S C 1.165 175.810 174.600 0.075 0.000 1.033 39 S CA 1.271 59.507 58.200 0.060 0.000 1.010 39 S CB -0.089 63.147 63.200 0.059 0.000 0.891 39 S HN 0.162 nan 8.310 nan 0.000 0.442 40 S N 1.356 117.137 115.700 0.135 0.000 3.420 40 S HA -0.227 4.243 4.470 -0.000 0.000 0.367 40 S C 0.358 175.000 174.600 0.070 0.000 1.063 40 S CA 1.120 59.388 58.200 0.114 0.000 1.073 40 S CB -1.523 61.678 63.200 0.001 0.000 0.905 40 S HN 0.913 nan 8.310 nan 0.000 0.485 41 D N 0.983 121.443 120.400 0.099 0.000 2.805 41 D HA 0.089 4.729 4.640 -0.000 0.000 0.271 41 D C 0.275 176.629 176.300 0.090 0.000 1.166 41 D CA 0.439 54.478 54.000 0.065 0.000 1.004 41 D CB 0.144 40.973 40.800 0.048 0.000 1.136 41 D HN 0.312 nan 8.370 nan 0.000 0.444 42 D N -0.092 120.370 120.400 0.104 0.000 2.467 42 D HA 0.158 4.798 4.640 -0.000 0.000 0.220 42 D C -0.906 175.488 176.300 0.157 0.000 1.103 42 D CA -0.407 53.654 54.000 0.101 0.000 0.886 42 D CB -0.033 40.798 40.800 0.051 0.000 1.025 42 D HN 0.043 nan 8.370 nan 0.000 0.514 43 Y N 1.923 122.223 120.300 -0.001 0.000 2.576 43 Y HA 0.109 4.659 4.550 -0.000 0.000 0.406 43 Y C 0.915 176.815 175.900 -0.001 0.000 1.381 43 Y CA -0.080 58.019 58.100 -0.001 0.000 1.763 43 Y CB 0.476 38.936 38.460 -0.001 0.000 1.736 43 Y HN 0.446 nan 8.280 nan 0.000 0.634 44 D N 0.151 120.591 120.400 0.067 0.000 2.793 44 D HA -0.285 4.355 4.640 -0.000 0.000 0.228 44 D C -0.686 175.604 176.300 -0.016 0.000 1.168 44 D CA 0.990 55.002 54.000 0.020 0.000 0.650 44 D CB -1.535 39.315 40.800 0.083 0.000 1.052 44 D HN 0.448 nan 8.370 nan 0.000 0.420 45 D N -0.743 119.622 120.400 -0.059 0.000 2.450 45 D HA 0.318 4.958 4.640 -0.000 0.000 0.238 45 D C 0.469 176.730 176.300 -0.065 0.000 1.020 45 D CA -0.226 53.749 54.000 -0.042 0.000 1.010 45 D CB 1.462 42.246 40.800 -0.026 0.000 1.342 45 D HN -0.078 nan 8.370 nan 0.000 0.530 46 S N 0.225 115.898 115.700 -0.046 0.000 3.110 46 S HA 0.170 4.640 4.470 -0.000 0.000 0.253 46 S C 1.343 175.909 174.600 -0.057 0.000 1.074 46 S CA 0.082 58.252 58.200 -0.048 0.000 1.201 46 S CB -0.738 62.443 63.200 -0.032 0.000 0.889 46 S HN 0.514 nan 8.310 nan 0.000 0.490 47 G N 1.087 109.838 108.800 -0.081 0.000 2.441 47 G HA2 0.161 4.121 3.960 -0.000 0.000 0.212 47 G HA3 0.161 4.121 3.960 -0.000 0.000 0.212 47 G C 1.165 176.004 174.900 -0.101 0.000 1.164 47 G CA 0.112 45.163 45.100 -0.082 0.000 0.811 47 G HN 0.506 nan 8.290 nan 0.000 0.535 48 L N 0.167 121.301 121.223 -0.149 0.000 2.115 48 L HA 0.077 4.417 4.340 -0.000 0.000 0.200 48 L C 2.820 179.635 176.870 -0.091 0.000 1.094 48 L CA 0.663 55.419 54.840 -0.141 0.000 0.769 48 L CB -0.492 41.436 42.059 -0.218 0.000 0.931 48 L HN 0.083 nan 8.230 nan 0.000 0.455 49 E N 0.767 120.913 120.200 -0.089 0.000 2.208 49 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 49 E C 1.952 178.525 176.600 -0.044 0.000 1.014 49 E CA 1.555 57.920 56.400 -0.058 0.000 0.819 49 E CB -0.427 29.241 29.700 -0.052 0.000 0.735 49 E HN 0.518 nan 8.360 nan 0.000 0.469 50 A N 1.338 124.130 122.820 -0.046 0.000 1.850 50 A HA 0.164 4.484 4.320 -0.000 0.000 0.212 50 A C 2.473 180.038 177.584 -0.032 0.000 1.208 50 A CA 1.672 53.688 52.037 -0.035 0.000 0.609 50 A CB -0.795 18.185 19.000 -0.033 0.000 0.860 50 A HN 0.269 nan 8.150 nan 0.000 0.448 51 A N 0.270 123.068 122.820 -0.037 0.000 1.873 51 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 51 A C 2.117 179.684 177.584 -0.027 0.000 1.193 51 A CA 2.157 54.175 52.037 -0.031 0.000 0.629 51 A CB -0.623 18.356 19.000 -0.034 0.000 0.826 51 A HN 0.556 nan 8.150 nan 0.000 0.447 52 K N -1.024 119.357 120.400 -0.032 0.000 1.969 52 K HA -0.253 4.067 4.320 -0.000 0.000 0.216 52 K C 2.442 179.029 176.600 -0.021 0.000 1.048 52 K CA 1.724 57.995 56.287 -0.026 0.000 0.948 52 K CB -0.370 32.111 32.500 -0.030 0.000 0.726 52 K HN 0.658 nan 8.250 nan 0.000 0.442 53 Q N 0.887 120.673 119.800 -0.023 0.000 2.173 53 Q HA -0.288 4.052 4.340 -0.000 0.000 0.208 53 Q C 2.071 178.061 176.000 -0.016 0.000 0.989 53 Q CA 1.956 57.748 55.803 -0.019 0.000 0.872 53 Q CB -0.000 28.726 28.738 -0.020 0.000 0.909 53 Q HN 0.192 nan 8.270 nan 0.000 0.420 54 E N 0.917 121.106 120.200 -0.018 0.000 2.028 54 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 54 E C 1.762 178.354 176.600 -0.014 0.000 0.988 54 E CA 1.859 58.250 56.400 -0.015 0.000 0.799 54 E CB -0.227 29.463 29.700 -0.016 0.000 0.755 54 E HN 0.323 nan 8.360 nan 0.000 0.447 55 K N -0.309 120.083 120.400 -0.014 0.000 2.113 55 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 55 K C 1.938 178.531 176.600 -0.011 0.000 1.047 55 K CA 1.435 57.715 56.287 -0.012 0.000 0.928 55 K CB -0.314 32.179 32.500 -0.012 0.000 0.716 55 K HN 0.185 nan 8.250 nan 0.000 0.446 56 A N 1.292 124.105 122.820 -0.012 0.000 1.841 56 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 56 A C 2.141 179.719 177.584 -0.010 0.000 1.195 56 A CA 1.580 53.611 52.037 -0.011 0.000 0.611 56 A CB -0.687 18.307 19.000 -0.011 0.000 0.835 56 A HN 0.386 nan 8.150 nan 0.000 0.443 57 R N -0.573 119.921 120.500 -0.011 0.000 2.154 57 R HA -0.168 4.172 4.340 -0.000 0.000 0.248 57 R C 1.916 178.209 176.300 -0.011 0.000 1.155 57 R CA 1.709 57.802 56.100 -0.011 0.000 0.979 57 R CB -0.415 29.878 30.300 -0.011 0.000 0.869 57 R HN 0.632 nan 8.270 nan 0.000 0.452 58 I N 0.466 121.029 120.570 -0.011 0.000 2.094 58 I HA -0.264 3.906 4.170 -0.000 0.000 0.234 58 I C 2.042 178.152 176.117 -0.012 0.000 1.063 58 I CA 1.496 62.789 61.300 -0.012 0.000 1.328 58 I CB -0.299 37.694 38.000 -0.012 0.000 1.058 58 I HN 0.250 nan 8.210 nan 0.000 0.400 59 E N 0.883 121.076 120.200 -0.011 0.000 2.197 59 E HA -0.340 4.010 4.350 -0.000 0.000 0.205 59 E C 2.127 178.721 176.600 -0.010 0.000 1.029 59 E CA 1.545 57.940 56.400 -0.010 0.000 0.828 59 E CB -0.349 29.346 29.700 -0.008 0.000 0.737 59 E HN 0.585 nan 8.360 nan 0.000 0.464 60 A N 1.507 124.321 122.820 -0.010 0.000 1.858 60 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 60 A C 2.108 179.685 177.584 -0.011 0.000 1.190 60 A CA 1.758 53.789 52.037 -0.010 0.000 0.617 60 A CB -0.511 18.483 19.000 -0.009 0.000 0.827 60 A HN 0.109 nan 8.150 nan 0.000 0.443 61 R N -0.479 120.014 120.500 -0.013 0.000 2.105 61 R HA -0.087 4.253 4.340 -0.000 0.000 0.239 61 R C 1.973 178.262 176.300 -0.018 0.000 1.135 61 R CA 1.633 57.724 56.100 -0.015 0.000 0.967 61 R CB -0.556 29.734 30.300 -0.016 0.000 0.861 61 R HN 0.596 nan 8.270 nan 0.000 0.442 62 I N 0.885 121.445 120.570 -0.017 0.000 2.179 62 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 62 I C 1.583 177.690 176.117 -0.017 0.000 1.088 62 I CA 1.325 62.614 61.300 -0.018 0.000 1.357 62 I CB -0.300 37.690 38.000 -0.016 0.000 1.051 62 I HN 0.162 nan 8.210 nan 0.000 0.409 63 D N 0.319 120.712 120.400 -0.013 0.000 2.144 63 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 63 D C 2.334 178.627 176.300 -0.012 0.000 0.984 63 D CA 1.273 55.267 54.000 -0.011 0.000 0.834 63 D CB -0.076 40.719 40.800 -0.008 0.000 0.955 63 D HN 0.202 nan 8.370 nan 0.000 0.465 64 S N 0.195 115.887 115.700 -0.014 0.000 2.383 64 S HA -0.004 4.466 4.470 -0.000 0.000 0.227 64 S C 2.155 176.743 174.600 -0.019 0.000 1.026 64 S CA 0.341 58.533 58.200 -0.014 0.000 0.981 64 S CB 0.030 63.222 63.200 -0.014 0.000 0.818 64 S HN 0.239 nan 8.310 nan 0.000 0.472 65 L N 0.906 122.114 121.223 -0.026 0.000 2.156 65 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 65 L C 2.357 179.204 176.870 -0.038 0.000 1.095 65 L CA 1.121 55.938 54.840 -0.038 0.000 0.770 65 L CB -0.459 41.572 42.059 -0.046 0.000 0.914 65 L HN 0.337 nan 8.230 nan 0.000 0.439 66 E N -0.076 120.107 120.200 -0.027 0.000 2.107 66 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 66 E C 1.579 178.172 176.600 -0.011 0.000 0.982 66 E CA 1.170 57.558 56.400 -0.020 0.000 0.809 66 E CB 0.023 29.715 29.700 -0.014 0.000 0.756 66 E HN 0.403 nan 8.360 nan 0.000 0.459 67 D N 1.005 121.399 120.400 -0.009 0.000 2.088 67 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 67 D C 1.871 178.171 176.300 -0.000 0.000 0.992 67 D CA 1.226 55.224 54.000 -0.003 0.000 0.831 67 D CB -0.023 40.774 40.800 -0.004 0.000 0.973 67 D HN -0.040 nan 8.370 nan 0.000 0.447 68 I N 0.543 121.110 120.570 -0.005 0.000 2.151 68 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 68 I C 2.564 178.684 176.117 0.005 0.000 1.080 68 I CA 1.036 62.336 61.300 -0.002 0.000 1.339 68 I CB -1.213 36.781 38.000 -0.011 0.000 1.039 68 I HN 0.266 nan 8.210 nan 0.000 0.409 69 L N 0.753 121.968 121.223 -0.014 0.000 2.275 69 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 69 L C 2.604 179.497 176.870 0.040 0.000 1.119 69 L CA 1.220 56.055 54.840 -0.009 0.000 0.790 69 L CB -0.431 41.582 42.059 -0.076 0.000 0.919 69 L HN 0.359 nan 8.230 nan 0.000 0.443 70 S N 0.781 116.497 115.700 0.026 0.000 2.461 70 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 70 S C 1.256 175.879 174.600 0.038 0.000 1.005 70 S CA 0.169 58.388 58.200 0.033 0.000 0.942 70 S CB -0.027 63.184 63.200 0.018 0.000 0.776 70 S HN 0.575 nan 8.310 nan 0.000 0.514 71 R N 0.544 121.066 120.500 0.038 0.000 2.635 71 R HA 0.705 5.045 4.340 -0.000 0.000 0.393 71 R C -0.364 175.958 176.300 0.038 0.000 1.070 71 R CA 0.047 56.167 56.100 0.033 0.000 1.118 71 R CB -0.161 30.151 30.300 0.021 0.000 1.341 71 R HN 0.226 nan 8.270 nan 0.000 0.628 72 A N 0.717 123.572 122.820 0.058 0.000 2.312 72 A HA 0.719 5.039 4.320 -0.000 0.000 0.326 72 A C -0.015 177.601 177.584 0.054 0.000 1.172 72 A CA -0.727 51.346 52.037 0.060 0.000 0.821 72 A CB 0.988 20.040 19.000 0.087 0.000 1.166 72 A HN 0.148 nan 8.150 nan 0.000 0.493 73 V N 1.615 121.551 119.914 0.036 0.000 2.863 73 V HA 0.460 4.580 4.120 -0.000 0.000 0.307 73 V C -0.130 175.976 176.094 0.020 0.000 1.061 73 V CA -0.463 61.849 62.300 0.020 0.000 1.024 73 V CB 1.325 33.155 31.823 0.012 0.000 1.049 73 V HN 0.793 nan 8.190 nan 0.000 0.471 74 I N 3.742 124.312 120.570 -0.001 0.000 2.411 74 I HA 0.516 4.686 4.170 -0.000 0.000 0.284 74 I C -0.853 175.258 176.117 -0.009 0.000 1.012 74 I CA -0.373 60.922 61.300 -0.009 0.000 1.119 74 I CB 0.974 38.943 38.000 -0.051 0.000 1.261 74 I HN 0.486 nan 8.210 nan 0.000 0.448 75 L N 7.737 128.960 121.223 0.000 0.000 2.272 75 L HA 0.442 4.782 4.340 -0.000 0.000 0.284 75 L C 0.520 177.389 176.870 -0.002 0.000 1.045 75 L CA -0.161 54.678 54.840 -0.001 0.000 0.842 75 L CB 0.776 42.837 42.059 0.003 0.000 1.224 75 L HN 0.552 nan 8.230 nan 0.000 0.430 76 E N 6.071 126.266 120.200 -0.007 0.000 1.856 76 E HA 0.059 4.409 4.350 -0.000 0.000 0.263 76 E C -0.769 175.829 176.600 -0.002 0.000 1.137 76 E CA -0.145 56.251 56.400 -0.006 0.000 1.007 76 E CB 0.384 30.076 29.700 -0.014 0.000 1.117 76 E HN 0.744 nan 8.360 nan 0.000 0.438 77 E N 2.587 122.789 120.200 0.002 0.000 2.914 77 E HA 0.341 4.691 4.350 -0.000 0.000 0.246 77 E C 0.240 176.846 176.600 0.010 0.000 1.146 77 E CA -0.762 55.641 56.400 0.005 0.000 0.803 77 E CB 0.725 30.427 29.700 0.004 0.000 1.409 77 E HN 0.368 nan 8.360 nan 0.000 0.392 78 G N 1.372 110.179 108.800 0.011 0.000 2.683 78 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.213 78 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.213 78 G C 0.597 175.510 174.900 0.022 0.000 1.142 78 G CA 0.130 45.241 45.100 0.018 0.000 0.793 78 G HN 0.418 nan 8.290 nan 0.000 0.534 79 S N 0.096 115.805 115.700 0.016 0.000 2.505 79 S HA 0.687 5.157 4.470 -0.000 0.000 0.280 79 S C 0.108 174.716 174.600 0.013 0.000 1.197 79 S CA -0.026 58.184 58.200 0.016 0.000 1.138 79 S CB 0.343 63.551 63.200 0.012 0.000 1.010 79 S HN 0.524 nan 8.310 nan 0.000 0.480 80 G N 2.421 111.230 108.800 0.014 0.000 2.682 80 G HA2 0.526 4.486 3.960 -0.000 0.000 0.290 80 G HA3 0.526 4.486 3.960 -0.000 0.000 0.290 80 G C -0.320 174.586 174.900 0.010 0.000 1.425 80 G CA -0.577 44.529 45.100 0.010 0.000 0.807 80 G HN 0.435 nan 8.290 nan 0.000 0.482 81 E N -1.084 119.120 120.200 0.007 0.000 2.288 81 E HA 0.227 4.577 4.350 -0.000 0.000 0.200 81 E C 0.963 177.566 176.600 0.006 0.000 0.880 81 E CA 0.203 56.607 56.400 0.007 0.000 0.971 81 E CB 0.455 30.159 29.700 0.006 0.000 0.954 81 E HN 0.270 nan 8.360 nan 0.000 0.489 82 V N 2.393 122.309 119.914 0.003 0.000 2.732 82 V HA 0.202 4.322 4.120 -0.000 0.000 0.297 82 V C 0.667 176.764 176.094 0.005 0.000 1.060 82 V CA -0.449 61.853 62.300 0.003 0.000 1.038 82 V CB 1.284 33.099 31.823 -0.012 0.000 1.003 82 V HN 0.173 nan 8.190 nan 0.000 0.481 83 I N 4.160 124.740 120.570 0.015 0.000 2.578 83 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 83 I C 0.954 177.075 176.117 0.006 0.000 1.126 83 I CA 0.822 62.131 61.300 0.016 0.000 1.380 83 I CB -0.134 37.887 38.000 0.036 0.000 1.408 83 I HN 0.767 nan 8.210 nan 0.000 0.532 84 G N 6.333 115.136 108.800 0.004 0.000 3.105 84 G HA2 0.542 4.502 3.960 -0.000 0.000 0.277 84 G HA3 0.542 4.502 3.960 -0.000 0.000 0.277 84 G C -0.735 174.168 174.900 0.005 0.000 1.375 84 G CA -0.918 44.183 45.100 0.001 0.000 0.962 84 G HN 0.314 nan 8.290 nan 0.000 0.541 85 L N 0.949 122.175 121.223 0.005 0.000 2.455 85 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 85 L C 1.591 178.467 176.870 0.010 0.000 1.174 85 L CA 1.864 56.708 54.840 0.008 0.000 0.869 85 L CB 0.665 42.729 42.059 0.008 0.000 1.130 85 L HN 1.233 nan 8.230 nan 0.000 0.474 86 G N 2.524 111.332 108.800 0.013 0.000 2.213 86 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 86 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 86 G C 0.386 175.296 174.900 0.018 0.000 0.991 86 G CA 0.060 45.170 45.100 0.016 0.000 0.629 86 G HN 0.551 nan 8.290 nan 0.000 0.517 87 S N 0.196 115.904 115.700 0.015 0.000 2.531 87 S HA 0.474 4.944 4.470 -0.000 0.000 0.279 87 S C 0.449 175.057 174.600 0.013 0.000 1.305 87 S CA -0.090 58.119 58.200 0.015 0.000 1.058 87 S CB 1.976 65.182 63.200 0.009 0.000 0.899 87 S HN 0.717 nan 8.310 nan 0.000 0.493 88 V N 5.143 125.070 119.914 0.021 0.000 2.318 88 V HA 0.285 4.405 4.120 -0.000 0.000 0.271 88 V C 0.121 176.207 176.094 -0.014 0.000 1.030 88 V CA -0.517 61.796 62.300 0.021 0.000 0.844 88 V CB 0.791 32.654 31.823 0.067 0.000 1.015 88 V HN 0.658 nan 8.190 nan 0.000 0.460 89 V N 4.429 124.327 119.914 -0.027 0.000 2.837 89 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 89 V C -0.083 175.975 176.094 -0.059 0.000 1.059 89 V CA -0.717 61.552 62.300 -0.051 0.000 1.004 89 V CB 2.017 33.816 31.823 -0.039 0.000 1.045 89 V HN 0.894 nan 8.190 nan 0.000 0.465 90 E N 2.453 122.611 120.200 -0.070 0.000 2.260 90 E HA 0.593 4.943 4.350 -0.000 0.000 0.266 90 E C -1.683 174.896 176.600 -0.034 0.000 0.887 90 E CA -0.452 55.916 56.400 -0.055 0.000 0.777 90 E CB 2.043 31.707 29.700 -0.060 0.000 1.205 90 E HN 0.502 nan 8.360 nan 0.000 0.414 91 L N 2.424 123.627 121.223 -0.033 0.000 2.333 91 L HA 0.506 4.846 4.340 -0.000 0.000 0.280 91 L C -0.170 176.797 176.870 0.163 0.000 1.004 91 L CA -0.717 54.143 54.840 0.034 0.000 0.820 91 L CB 1.768 43.765 42.059 -0.104 0.000 1.247 91 L HN 0.498 nan 8.230 nan 0.000 0.416 92 E N 1.919 122.249 120.200 0.217 0.000 2.179 92 E HA 0.169 4.519 4.350 -0.000 0.000 0.275 92 E C -1.338 175.395 176.600 0.221 0.000 0.945 92 E CA -0.767 55.754 56.400 0.203 0.000 0.792 92 E CB 1.872 31.625 29.700 0.088 0.000 1.125 92 E HN 0.588 nan 8.360 nan 0.000 0.397 93 D N 5.254 125.733 120.400 0.131 0.000 2.316 93 D HA 0.149 4.789 4.640 -0.000 0.000 0.245 93 D C -1.843 174.371 176.300 -0.143 0.000 1.171 93 D CA -2.133 51.724 54.000 -0.239 0.000 0.856 93 D CB 1.573 42.197 40.800 -0.293 0.000 1.090 93 D HN 0.213 nan 8.370 nan 0.000 0.476 94 P HA -0.213 nan 4.420 nan 0.000 0.218 94 P C 1.209 178.460 177.300 -0.082 0.000 1.154 94 P CA 1.325 64.365 63.100 -0.099 0.000 0.872 94 P CB 0.158 31.792 31.700 -0.109 0.000 0.790 95 L N -0.929 120.229 121.223 -0.107 0.000 1.982 95 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 95 L C 2.449 179.288 176.870 -0.051 0.000 1.078 95 L CA 2.224 57.019 54.840 -0.076 0.000 0.749 95 L CB -1.652 40.353 42.059 -0.090 0.000 0.894 95 L HN 0.034 nan 8.230 nan 0.000 0.436 96 S N -0.266 115.405 115.700 -0.049 0.000 2.561 96 S HA 0.086 4.556 4.470 -0.000 0.000 0.225 96 S C 1.561 176.160 174.600 -0.002 0.000 0.977 96 S CA 0.336 58.525 58.200 -0.018 0.000 0.926 96 S CB -0.090 63.106 63.200 -0.005 0.000 0.769 96 S HN 0.649 nan 8.310 nan 0.000 0.533 97 G N 0.608 109.405 108.800 -0.005 0.000 2.203 97 G HA2 -0.290 3.671 3.960 -0.000 0.000 0.263 97 G HA3 -0.290 3.671 3.960 -0.000 0.000 0.263 97 G C -0.196 174.727 174.900 0.039 0.000 1.012 97 G CA 0.336 45.444 45.100 0.013 0.000 0.749 97 G HN 0.602 nan 8.290 nan 0.000 0.512 98 E N 0.427 120.664 120.200 0.061 0.000 2.324 98 E HA 0.395 4.745 4.350 -0.000 0.000 0.271 98 E C 0.856 177.526 176.600 0.116 0.000 1.028 98 E CA -0.152 56.303 56.400 0.092 0.000 0.890 98 E CB 0.348 30.127 29.700 0.131 0.000 1.004 98 E HN 0.259 nan 8.360 nan 0.000 0.431 99 R N 3.717 124.263 120.500 0.076 0.000 2.207 99 R HA 0.314 4.654 4.340 -0.000 0.000 0.334 99 R C -0.838 175.484 176.300 0.037 0.000 1.013 99 R CA -1.009 55.127 56.100 0.060 0.000 0.858 99 R CB 0.615 30.940 30.300 0.041 0.000 1.094 99 R HN 0.340 nan 8.270 nan 0.000 0.457 100 L N 1.664 122.893 121.223 0.011 0.000 2.313 100 L HA 0.369 4.709 4.340 -0.000 0.000 0.283 100 L C -0.407 176.430 176.870 -0.055 0.000 1.013 100 L CA -0.123 54.687 54.840 -0.049 0.000 0.816 100 L CB 2.011 43.975 42.059 -0.158 0.000 1.236 100 L HN 0.439 nan 8.230 nan 0.000 0.419 101 S N 3.780 119.457 115.700 -0.038 0.000 2.437 101 S HA 0.880 5.350 4.470 -0.000 0.000 0.305 101 S C -0.850 173.728 174.600 -0.036 0.000 1.109 101 S CA -0.374 57.811 58.200 -0.024 0.000 1.099 101 S CB 0.774 63.976 63.200 0.004 0.000 1.004 101 S HN 0.547 nan 8.310 nan 0.000 0.475 102 V N 4.084 123.975 119.914 -0.038 0.000 3.188 102 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 102 V C -1.104 174.978 176.094 -0.020 0.000 1.232 102 V CA -0.710 61.567 62.300 -0.038 0.000 1.043 102 V CB 2.437 34.220 31.823 -0.066 0.000 1.068 102 V HN 0.834 nan 8.190 nan 0.000 0.439 103 Q N 1.394 121.185 119.800 -0.015 0.000 2.269 103 Q HA 0.564 4.904 4.340 -0.000 0.000 0.263 103 Q C -1.997 174.000 176.000 -0.005 0.000 0.983 103 Q CA -0.401 55.400 55.803 -0.003 0.000 0.777 103 Q CB 2.209 30.951 28.738 0.007 0.000 1.273 103 Q HN 0.567 nan 8.270 nan 0.000 0.440 104 V N 4.384 124.296 119.914 -0.003 0.000 2.530 104 V HA 0.440 4.560 4.120 -0.000 0.000 0.282 104 V C 0.373 176.470 176.094 0.004 0.000 1.048 104 V CA -0.159 62.140 62.300 -0.001 0.000 0.997 104 V CB 0.809 32.633 31.823 0.001 0.000 0.987 104 V HN 0.598 nan 8.190 nan 0.000 0.477 105 V N 1.635 121.551 119.914 0.004 0.000 3.181 105 V HA 0.697 4.817 4.120 -0.000 0.000 0.308 105 V C -0.077 176.021 176.094 0.007 0.000 1.214 105 V CA -0.859 61.446 62.300 0.008 0.000 1.053 105 V CB 1.861 33.690 31.823 0.009 0.000 1.069 105 V HN 0.643 nan 8.190 nan 0.000 0.441 106 S N 2.085 117.791 115.700 0.010 0.000 2.573 106 S HA 0.232 4.702 4.470 -0.000 0.000 0.277 106 S C -1.677 172.926 174.600 0.005 0.000 1.346 106 S CA 0.145 58.350 58.200 0.008 0.000 1.034 106 S CB 0.760 63.968 63.200 0.012 0.000 0.879 106 S HN 0.840 nan 8.310 nan 0.000 0.528 107 P HA -0.234 nan 4.420 nan 0.000 0.218 107 P C 1.232 178.531 177.300 -0.001 0.000 1.154 107 P CA 1.803 64.903 63.100 0.000 0.000 0.872 107 P CB 0.001 31.701 31.700 0.000 0.000 0.790 108 A N -0.656 122.164 122.820 -0.001 0.000 2.067 108 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 108 A C 1.964 179.544 177.584 -0.006 0.000 1.158 108 A CA 1.441 53.475 52.037 -0.005 0.000 0.661 108 A CB -0.903 18.094 19.000 -0.005 0.000 0.801 108 A HN 0.251 nan 8.150 nan 0.000 0.452 109 E N -0.088 120.111 120.200 -0.001 0.000 2.400 109 E HA 0.265 4.615 4.350 -0.000 0.000 0.195 109 E C 0.857 177.456 176.600 -0.002 0.000 1.012 109 E CA 0.075 56.475 56.400 0.000 0.000 0.875 109 E CB -0.063 29.642 29.700 0.008 0.000 0.859 109 E HN 0.590 nan 8.360 nan 0.000 0.498 110 A N 2.367 125.186 122.820 -0.003 0.000 2.587 110 A HA -0.011 4.309 4.320 -0.000 0.000 0.233 110 A C 0.265 177.845 177.584 -0.007 0.000 1.049 110 A CA 0.560 52.594 52.037 -0.005 0.000 0.754 110 A CB 0.114 19.110 19.000 -0.006 0.000 0.977 110 A HN 0.268 nan 8.150 nan 0.000 0.509 111 N N 2.392 121.087 118.700 -0.007 0.000 3.429 111 N HA 0.019 4.759 4.740 -0.000 0.000 0.221 111 N C -0.020 175.485 175.510 -0.008 0.000 1.195 111 N CA -0.407 52.638 53.050 -0.008 0.000 0.938 111 N CB 1.094 39.577 38.487 -0.007 0.000 1.609 111 N HN 0.232 nan 8.380 nan 0.000 0.704 112 V N 3.504 123.413 119.914 -0.009 0.000 2.867 112 V HA -0.155 3.965 4.120 -0.000 0.000 0.260 112 V C 2.272 178.362 176.094 -0.008 0.000 1.099 112 V CA 1.235 63.529 62.300 -0.010 0.000 1.122 112 V CB -0.260 31.556 31.823 -0.011 0.000 0.708 112 V HN 0.620 nan 8.190 nan 0.000 0.490 113 L N -0.675 120.544 121.223 -0.007 0.000 2.291 113 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 113 L C 0.927 177.795 176.870 -0.004 0.000 1.120 113 L CA 0.525 55.361 54.840 -0.005 0.000 0.799 113 L CB -0.343 41.713 42.059 -0.005 0.000 0.925 113 L HN 0.340 nan 8.230 nan 0.000 0.446 114 D N -0.941 119.457 120.400 -0.004 0.000 2.363 114 D HA 0.011 4.651 4.640 -0.000 0.000 0.240 114 D C 1.478 177.778 176.300 -0.000 0.000 1.236 114 D CA 0.473 54.472 54.000 -0.001 0.000 0.927 114 D CB 0.795 41.595 40.800 -0.000 0.000 1.150 114 D HN 0.025 nan 8.370 nan 0.000 0.458 115 T N -0.777 113.779 114.554 0.002 0.000 2.502 115 T HA -0.056 4.294 4.350 -0.000 0.000 0.258 115 T C -1.678 173.025 174.700 0.004 0.000 1.146 115 T CA 0.498 62.600 62.100 0.004 0.000 1.208 115 T CB -1.444 67.428 68.868 0.006 0.000 0.864 115 T HN 0.314 nan 8.240 nan 0.000 0.402 116 P HA 0.308 nan 4.420 nan 0.000 0.281 116 P C -0.358 176.940 177.300 -0.004 0.000 1.252 116 P CA -0.248 62.854 63.100 0.005 0.000 0.778 116 P CB 0.142 31.849 31.700 0.013 0.000 0.895 117 M N 2.983 122.575 119.600 -0.012 0.000 2.574 117 M HA -0.032 4.448 4.480 -0.000 0.000 0.349 117 M C 0.484 176.775 176.300 -0.016 0.000 1.735 117 M CA 0.944 56.235 55.300 -0.016 0.000 1.178 117 M CB -0.469 32.115 32.600 -0.027 0.000 2.070 117 M HN 0.150 nan 8.290 nan 0.000 0.460 118 K N 4.395 124.789 120.400 -0.010 0.000 2.338 118 K HA 0.305 4.625 4.320 -0.000 0.000 0.290 118 K C -0.399 176.195 176.600 -0.011 0.000 1.069 118 K CA -0.103 56.180 56.287 -0.007 0.000 0.941 118 K CB 0.638 33.137 32.500 -0.002 0.000 1.023 118 K HN 0.511 nan 8.250 nan 0.000 0.477 119 I N 1.971 122.533 120.570 -0.013 0.000 2.428 119 I HA 0.117 4.287 4.170 -0.000 0.000 0.296 119 I C 0.810 176.922 176.117 -0.008 0.000 0.985 119 I CA -0.460 60.832 61.300 -0.015 0.000 1.260 119 I CB 1.502 39.488 38.000 -0.023 0.000 1.389 119 I HN 0.483 nan 8.210 nan 0.000 0.484 120 S N 3.321 119.017 115.700 -0.007 0.000 2.573 120 S HA -0.047 4.423 4.470 -0.000 0.000 0.277 120 S C 1.006 175.605 174.600 -0.001 0.000 1.346 120 S CA -0.261 57.937 58.200 -0.003 0.000 1.034 120 S CB 0.745 63.943 63.200 -0.003 0.000 0.879 120 S HN 0.639 nan 8.310 nan 0.000 0.528 121 D N 1.972 122.373 120.400 0.001 0.000 2.078 121 D HA -0.069 4.571 4.640 -0.000 0.000 0.193 121 D C 1.374 177.677 176.300 0.004 0.000 0.990 121 D CA 1.425 55.426 54.000 0.003 0.000 0.827 121 D CB -0.168 40.635 40.800 0.004 0.000 0.975 121 D HN 0.598 nan 8.370 nan 0.000 0.451 122 A N -0.129 122.693 122.820 0.003 0.000 2.648 122 A HA 0.295 4.615 4.320 -0.000 0.000 0.269 122 A C 0.581 178.167 177.584 0.003 0.000 1.392 122 A CA -0.054 51.985 52.037 0.004 0.000 1.019 122 A CB -0.352 18.650 19.000 0.003 0.000 1.009 122 A HN 0.108 nan 8.150 nan 0.000 0.565 123 S N -0.008 115.693 115.700 0.002 0.000 2.508 123 S HA 0.451 4.921 4.470 -0.000 0.000 0.284 123 S C -1.508 173.093 174.600 0.002 0.000 1.192 123 S CA -1.568 56.631 58.200 -0.001 0.000 1.070 123 S CB 0.992 64.189 63.200 -0.005 0.000 1.004 123 S HN 0.165 nan 8.310 nan 0.000 0.493 124 P HA -0.244 nan 4.420 nan 0.000 0.214 124 P C 1.748 179.051 177.300 0.006 0.000 1.164 124 P CA 1.652 64.756 63.100 0.006 0.000 0.942 124 P CB -0.104 31.599 31.700 0.005 0.000 0.791 125 M N -1.016 118.581 119.600 -0.005 0.000 2.202 125 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 125 M C 1.927 178.220 176.300 -0.012 0.000 1.063 125 M CA 2.583 57.872 55.300 -0.018 0.000 1.097 125 M CB -1.161 31.412 32.600 -0.045 0.000 1.382 125 M HN -0.072 nan 8.290 nan 0.000 0.413 126 G N 1.090 109.886 108.800 -0.007 0.000 2.418 126 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 126 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 126 G C 1.605 176.514 174.900 0.015 0.000 1.158 126 G CA 0.912 46.012 45.100 -0.000 0.000 0.771 126 G HN 0.402 nan 8.290 nan 0.000 0.545 127 K N 1.387 121.798 120.400 0.018 0.000 1.985 127 K HA -0.029 4.291 4.320 -0.000 0.000 0.210 127 K C 2.814 179.447 176.600 0.056 0.000 1.047 127 K CA 1.601 57.906 56.287 0.030 0.000 0.932 127 K CB -0.965 31.551 32.500 0.026 0.000 0.716 127 K HN 0.149 nan 8.250 nan 0.000 0.439 128 A N 1.751 124.604 122.820 0.056 0.000 1.971 128 A HA -0.199 4.121 4.320 -0.000 0.000 0.222 128 A C 2.404 180.069 177.584 0.135 0.000 1.182 128 A CA 2.068 54.152 52.037 0.079 0.000 0.649 128 A CB -0.657 18.363 19.000 0.033 0.000 0.818 128 A HN 0.408 nan 8.150 nan 0.000 0.458 129 L N -1.834 119.446 121.223 0.094 0.000 2.162 129 L HA 0.131 4.471 4.340 -0.000 0.000 0.205 129 L C 0.755 177.712 176.870 0.145 0.000 1.086 129 L CA -0.303 54.605 54.840 0.113 0.000 0.778 129 L CB -0.538 41.542 42.059 0.035 0.000 0.928 129 L HN 0.274 nan 8.230 nan 0.000 0.446 130 L N 1.282 122.554 121.223 0.082 0.000 2.513 130 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 130 L C 1.044 177.898 176.870 -0.027 0.000 1.187 130 L CA 1.336 56.194 54.840 0.030 0.000 0.895 130 L CB 0.492 42.557 42.059 0.010 0.000 1.147 130 L HN 0.349 nan 8.230 nan 0.000 0.483 131 G N 1.981 110.738 108.800 -0.072 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 0.337 175.039 174.900 -0.329 0.000 0.986 131 G CA -0.117 44.867 45.100 -0.194 0.000 0.643 131 G HN 0.678 nan 8.290 nan 0.000 0.522 132 H N 0.222 119.292 119.070 -0.000 0.000 2.676 132 H HA 0.740 5.296 4.556 -0.000 0.000 0.352 132 H C 0.687 176.014 175.328 -0.002 0.000 1.193 132 H CA 0.085 56.134 56.048 0.001 0.000 1.243 132 H CB 1.514 31.279 29.762 0.004 0.000 1.751 132 H HN 0.615 nan 8.280 nan 0.000 0.567 133 R N -0.400 120.187 120.500 0.144 0.000 2.867 133 R HA 0.464 4.804 4.340 -0.000 0.000 0.268 133 R C -0.938 175.392 176.300 0.050 0.000 1.014 133 R CA -1.143 54.997 56.100 0.068 0.000 0.946 133 R CB 0.906 31.231 30.300 0.041 0.000 1.208 133 R HN 0.144 nan 8.270 nan 0.000 0.477 134 V N 1.578 121.506 119.914 0.023 0.000 2.742 134 V HA -0.017 4.103 4.120 -0.000 0.000 0.302 134 V C 1.486 177.590 176.094 0.016 0.000 1.133 134 V CA 2.349 64.654 62.300 0.009 0.000 1.284 134 V CB 0.049 31.870 31.823 -0.002 0.000 0.850 134 V HN 1.167 nan 8.190 nan 0.000 0.494 135 G N 3.630 112.437 108.800 0.012 0.000 2.475 135 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.209 135 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.209 135 G C 0.068 174.973 174.900 0.009 0.000 1.127 135 G CA 0.024 45.130 45.100 0.011 0.000 0.681 135 G HN 0.675 nan 8.290 nan 0.000 0.517 136 D N 0.446 120.856 120.400 0.017 0.000 2.405 136 D HA 0.375 5.015 4.640 -0.000 0.000 0.232 136 D C 0.406 176.680 176.300 -0.043 0.000 1.240 136 D CA 1.142 55.137 54.000 -0.007 0.000 0.881 136 D CB 1.124 41.921 40.800 -0.004 0.000 1.222 136 D HN 0.578 nan 8.370 nan 0.000 0.482 137 V N 1.307 121.174 119.914 -0.079 0.000 2.711 137 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 137 V C -0.295 175.735 176.094 -0.107 0.000 1.097 137 V CA -0.769 61.492 62.300 -0.065 0.000 0.906 137 V CB 1.541 33.342 31.823 -0.038 0.000 1.015 137 V HN 0.391 nan 8.190 nan 0.000 0.427 138 L N 2.409 123.581 121.223 -0.086 0.000 2.479 138 L HA 1.034 5.374 4.340 -0.000 0.000 0.255 138 L C -0.172 176.697 176.870 -0.000 0.000 1.026 138 L CA -0.694 54.096 54.840 -0.085 0.000 0.842 138 L CB 2.185 44.125 42.059 -0.198 0.000 1.444 138 L HN 0.633 nan 8.230 nan 0.000 0.409 139 S N 0.344 116.046 115.700 0.003 0.000 2.638 139 S HA 0.974 5.444 4.470 -0.000 0.000 0.302 139 S C -0.844 173.777 174.600 0.035 0.000 1.096 139 S CA -0.662 57.557 58.200 0.032 0.000 0.953 139 S CB 1.915 65.124 63.200 0.014 0.000 1.107 139 S HN 0.688 nan 8.310 nan 0.000 0.503 140 L N 0.348 121.599 121.223 0.047 0.000 2.630 140 L HA 0.550 4.890 4.340 -0.000 0.000 0.258 140 L C -1.505 175.388 176.870 0.037 0.000 1.072 140 L CA -0.944 53.919 54.840 0.038 0.000 0.885 140 L CB 1.965 44.048 42.059 0.039 0.000 1.502 140 L HN 0.717 nan 8.230 nan 0.000 0.406 141 D N 0.022 120.439 120.400 0.029 0.000 2.210 141 D HA 0.573 5.213 4.640 -0.000 0.000 0.249 141 D C -1.213 175.104 176.300 0.029 0.000 1.062 141 D CA 0.236 54.251 54.000 0.025 0.000 0.891 141 D CB 1.593 42.404 40.800 0.018 0.000 1.186 141 D HN 0.459 nan 8.370 nan 0.000 0.432 142 T N 3.850 118.421 114.554 0.029 0.000 2.912 142 T HA 0.310 4.660 4.350 -0.000 0.000 0.299 142 T C -1.913 172.800 174.700 0.022 0.000 1.052 142 T CA -1.109 61.009 62.100 0.030 0.000 0.996 142 T CB 1.954 70.849 68.868 0.046 0.000 1.070 142 T HN 0.154 nan 8.240 nan 0.000 0.465 143 P HA -0.202 nan 4.420 nan 0.000 0.217 143 P C 1.320 178.628 177.300 0.013 0.000 1.151 143 P CA 1.273 64.382 63.100 0.014 0.000 0.849 143 P CB 0.135 31.843 31.700 0.013 0.000 0.787 144 K N -2.132 118.278 120.400 0.016 0.000 2.296 144 K HA 0.213 4.533 4.320 -0.000 0.000 0.200 144 K C 1.305 177.911 176.600 0.010 0.000 1.048 144 K CA 1.385 57.680 56.287 0.013 0.000 0.966 144 K CB -0.068 32.441 32.500 0.016 0.000 0.754 144 K HN 0.216 nan 8.250 nan 0.000 0.466 145 G N 0.805 109.613 108.800 0.013 0.000 2.070 145 G HA2 0.038 3.998 3.960 -0.000 0.000 0.076 145 G HA3 0.038 3.998 3.960 -0.000 0.000 0.076 145 G C -1.376 173.532 174.900 0.014 0.000 0.735 145 G CA -0.269 44.836 45.100 0.009 0.000 1.158 145 G HN 0.231 nan 8.290 nan 0.000 0.393 146 R N 0.817 121.325 120.500 0.013 0.000 3.262 146 R HA 0.383 4.723 4.340 -0.000 0.000 0.270 146 R C -1.732 174.570 176.300 0.004 0.000 1.147 146 R CA -0.526 55.587 56.100 0.021 0.000 1.189 146 R CB 0.653 30.960 30.300 0.013 0.000 1.271 146 R HN 0.566 nan 8.270 nan 0.000 0.447 147 R N 2.951 123.472 120.500 0.034 0.000 2.310 147 R HA 0.308 4.648 4.340 -0.000 0.000 0.324 147 R C -0.874 175.371 176.300 -0.092 0.000 0.955 147 R CA -0.936 55.121 56.100 -0.072 0.000 0.830 147 R CB 1.766 32.037 30.300 -0.049 0.000 1.154 147 R HN 0.454 nan 8.270 nan 0.000 0.458 148 E N 2.235 122.307 120.200 -0.213 0.000 2.301 148 E HA 0.323 4.673 4.350 -0.000 0.000 0.275 148 E C -0.926 175.468 176.600 -0.345 0.000 1.030 148 E CA 0.036 56.361 56.400 -0.126 0.000 0.852 148 E CB 0.712 30.357 29.700 -0.091 0.000 1.060 148 E HN 0.274 nan 8.360 nan 0.000 0.401 149 F N 0.594 120.519 119.950 -0.042 0.000 2.593 149 F HA 0.482 5.009 4.527 -0.000 0.000 0.320 149 F C 0.075 175.846 175.800 -0.049 0.000 1.060 149 F CA -1.064 56.913 58.000 -0.038 0.000 0.940 149 F CB 1.610 40.590 39.000 -0.034 0.000 1.268 149 F HN 0.211 nan 8.300 nan 0.000 0.475 150 R N 1.429 122.018 120.500 0.148 0.000 2.393 150 R HA 0.633 4.973 4.340 -0.000 0.000 0.315 150 R C -1.770 174.565 176.300 0.059 0.000 0.952 150 R CA -0.569 55.568 56.100 0.062 0.000 0.842 150 R CB 1.326 31.641 30.300 0.025 0.000 1.163 150 R HN 0.541 nan 8.270 nan 0.000 0.450 151 V N 6.129 126.060 119.914 0.029 0.000 2.416 151 V HA -0.057 4.063 4.120 -0.000 0.000 0.267 151 V C 1.475 177.569 176.094 -0.001 0.000 1.007 151 V CA 0.122 62.428 62.300 0.010 0.000 1.102 151 V CB 0.635 32.461 31.823 0.005 0.000 1.035 151 V HN 0.753 nan 8.190 nan 0.000 0.473 152 V N 3.900 123.811 119.914 -0.005 0.000 2.626 152 V HA 0.147 4.267 4.120 -0.000 0.000 0.252 152 V C 1.050 177.116 176.094 -0.046 0.000 1.067 152 V CA 1.752 64.043 62.300 -0.015 0.000 1.081 152 V CB -0.632 31.188 31.823 -0.006 0.000 0.686 152 V HN 1.069 nan 8.190 nan 0.000 0.468 153 A N -1.001 121.769 122.820 -0.084 0.000 2.452 153 A HA 0.696 5.016 4.320 -0.000 0.000 0.294 153 A C -1.631 175.839 177.584 -0.190 0.000 1.010 153 A CA -0.570 51.384 52.037 -0.139 0.000 0.613 153 A CB 0.717 19.597 19.000 -0.200 0.000 1.363 153 A HN 0.109 nan 8.150 nan 0.000 0.463 154 I N 2.098 122.541 120.570 -0.211 0.000 2.603 154 I HA 0.288 4.458 4.170 -0.000 0.000 0.276 154 I C -0.722 175.326 176.117 -0.115 0.000 1.133 154 I CA -0.630 60.575 61.300 -0.159 0.000 1.070 154 I CB 1.204 39.170 38.000 -0.056 0.000 1.215 154 I HN 0.578 nan 8.210 nan 0.000 0.487 155 H N 3.272 122.345 119.070 0.006 0.000 2.690 155 H HA 0.232 4.788 4.556 -0.000 0.000 0.365 155 H C 1.111 176.442 175.328 0.004 0.000 1.142 155 H CA 0.397 56.448 56.048 0.005 0.000 1.417 155 H CB 0.847 30.611 29.762 0.004 0.000 1.446 155 H HN 0.756 nan 8.280 nan 0.000 0.599 156 G N 0.000 108.886 108.800 0.143 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 45.144 45.100 0.073 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925