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 1xmq_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 2.873 124.087 121.223 -0.016 0.000 2.380 2 L HA 0.207 4.547 4.340 -0.000 0.000 0.273 2 L C 1.365 178.224 176.870 -0.018 0.000 1.138 2 L CA 0.184 55.011 54.840 -0.021 0.000 0.832 2 L CB 1.399 43.439 42.059 -0.032 0.000 1.124 2 L HN 0.927 nan 8.230 nan 0.000 0.454 3 T N 0.078 114.621 114.554 -0.019 0.000 3.009 3 T HA -0.056 4.294 4.350 -0.000 0.000 0.258 3 T C 0.324 175.015 174.700 -0.015 0.000 1.063 3 T CA 0.682 62.773 62.100 -0.015 0.000 1.139 3 T CB 0.074 68.932 68.868 -0.015 0.000 0.890 3 T HN 0.643 nan 8.240 nan 0.000 0.471 4 D N -0.033 120.353 120.400 -0.024 0.000 2.351 4 D HA 0.278 4.918 4.640 -0.000 0.000 0.235 4 D C -2.470 173.802 176.300 -0.047 0.000 1.331 4 D CA -1.448 52.536 54.000 -0.026 0.000 0.959 4 D CB 1.727 42.509 40.800 -0.029 0.000 1.432 4 D HN -0.010 nan 8.370 nan 0.000 0.544 5 P HA -0.075 nan 4.420 nan 0.000 0.215 5 P C 1.893 179.118 177.300 -0.124 0.000 1.157 5 P CA 0.415 63.467 63.100 -0.080 0.000 0.868 5 P CB 0.396 32.055 31.700 -0.069 0.000 0.788 6 I N -0.606 119.874 120.570 -0.151 0.000 2.315 6 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 6 I C 2.089 178.101 176.117 -0.174 0.000 1.125 6 I CA 1.747 62.906 61.300 -0.234 0.000 1.392 6 I CB -1.751 36.078 38.000 -0.286 0.000 1.065 6 I HN -0.069 nan 8.210 nan 0.000 0.424 7 A N 0.284 123.031 122.820 -0.123 0.000 1.935 7 A HA -0.193 4.127 4.320 -0.000 0.000 0.214 7 A C 2.109 179.629 177.584 -0.106 0.000 1.178 7 A CA 1.474 53.446 52.037 -0.108 0.000 0.640 7 A CB -0.566 18.386 19.000 -0.081 0.000 0.825 7 A HN 0.385 nan 8.150 nan 0.000 0.447 8 D N -0.415 119.928 120.400 -0.095 0.000 2.092 8 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 8 D C 1.940 178.181 176.300 -0.099 0.000 0.994 8 D CA 1.897 55.846 54.000 -0.085 0.000 0.828 8 D CB -0.275 40.481 40.800 -0.073 0.000 0.963 8 D HN 0.378 nan 8.370 nan 0.000 0.450 9 M N -0.233 119.295 119.600 -0.120 0.000 2.065 9 M HA -0.178 4.302 4.480 -0.000 0.000 0.259 9 M C 2.206 178.424 176.300 -0.136 0.000 1.069 9 M CA 1.359 56.580 55.300 -0.131 0.000 1.110 9 M CB -0.229 32.270 32.600 -0.168 0.000 1.328 9 M HN 0.147 nan 8.290 nan 0.000 0.405 10 L N -0.603 120.528 121.223 -0.153 0.000 2.013 10 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 10 L C 2.392 179.173 176.870 -0.150 0.000 1.073 10 L CA 2.038 56.782 54.840 -0.161 0.000 0.753 10 L CB -1.250 40.709 42.059 -0.167 0.000 0.890 10 L HN 0.396 nan 8.230 nan 0.000 0.432 11 T N -0.859 113.617 114.554 -0.130 0.000 2.708 11 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 11 T C 1.969 176.606 174.700 -0.104 0.000 1.037 11 T CA 1.073 63.102 62.100 -0.118 0.000 1.146 11 T CB -0.162 68.648 68.868 -0.098 0.000 0.865 11 T HN 0.281 nan 8.240 nan 0.000 0.435 12 R N 0.468 120.915 120.500 -0.089 0.000 2.119 12 R HA -0.103 4.237 4.340 -0.000 0.000 0.246 12 R C 2.401 178.653 176.300 -0.080 0.000 1.146 12 R CA 1.470 57.526 56.100 -0.072 0.000 0.962 12 R CB -0.712 29.552 30.300 -0.060 0.000 0.863 12 R HN 0.436 nan 8.270 nan 0.000 0.442 13 I N 0.022 120.532 120.570 -0.099 0.000 2.202 13 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 13 I C 2.852 178.897 176.117 -0.120 0.000 1.091 13 I CA 1.108 62.344 61.300 -0.106 0.000 1.368 13 I CB -0.351 37.574 38.000 -0.126 0.000 1.058 13 I HN 0.178 nan 8.210 nan 0.000 0.410 14 R N 1.100 121.515 120.500 -0.141 0.000 2.094 14 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 14 R C 2.197 178.419 176.300 -0.130 0.000 1.137 14 R CA 2.103 58.109 56.100 -0.156 0.000 0.943 14 R CB -0.172 30.025 30.300 -0.172 0.000 0.850 14 R HN 0.357 nan 8.270 nan 0.000 0.433 15 N N 0.445 119.082 118.700 -0.106 0.000 2.039 15 N HA -0.159 4.581 4.740 -0.000 0.000 0.193 15 N C 1.664 177.127 175.510 -0.079 0.000 1.044 15 N CA 1.741 54.738 53.050 -0.088 0.000 0.847 15 N CB -0.684 37.762 38.487 -0.069 0.000 1.030 15 N HN 0.322 nan 8.380 nan 0.000 0.422 16 A N 0.410 123.193 122.820 -0.061 0.000 1.948 16 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 16 A C 2.350 179.928 177.584 -0.010 0.000 1.177 16 A CA 2.643 54.662 52.037 -0.030 0.000 0.636 16 A CB -1.289 17.700 19.000 -0.018 0.000 0.815 16 A HN 0.583 nan 8.150 nan 0.000 0.449 17 T N -3.374 111.160 114.554 -0.034 0.000 2.904 17 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 17 T C 1.874 176.444 174.700 -0.217 0.000 1.059 17 T CA 1.222 63.330 62.100 0.014 0.000 1.137 17 T CB -0.233 68.586 68.868 -0.081 0.000 0.879 17 T HN 0.284 nan 8.240 nan 0.000 0.467 18 R N 1.425 121.784 120.500 -0.234 0.000 2.193 18 R HA 0.089 4.429 4.340 -0.000 0.000 0.229 18 R C 2.293 178.376 176.300 -0.360 0.000 1.110 18 R CA 1.044 56.956 56.100 -0.313 0.000 0.988 18 R CB -0.791 29.405 30.300 -0.174 0.000 0.871 18 R HN 0.629 nan 8.270 nan 0.000 0.458 19 V N -4.499 115.275 119.914 -0.233 0.000 3.483 19 V HA 0.212 4.332 4.120 -0.000 0.000 0.301 19 V C -0.350 175.741 176.094 -0.005 0.000 1.389 19 V CA -0.505 61.746 62.300 -0.083 0.000 1.101 19 V CB -0.825 30.983 31.823 -0.024 0.000 0.971 19 V HN 0.374 nan 8.190 nan 0.000 0.434 20 Y N -0.896 119.361 120.300 -0.071 0.000 4.032 20 Y HA -0.193 4.357 4.550 -0.000 0.000 0.230 20 Y C 1.139 176.925 175.900 -0.189 0.000 1.202 20 Y CA 0.489 58.402 58.100 -0.313 0.000 1.878 20 Y CB -2.160 36.026 38.460 -0.455 0.000 1.586 20 Y HN 0.347 nan 8.280 nan 0.000 0.673 21 K N 0.798 121.247 120.400 0.082 0.000 2.285 21 K HA -0.014 4.306 4.320 -0.000 0.000 0.255 21 K C 1.483 178.185 176.600 0.171 0.000 1.000 21 K CA 0.485 56.825 56.287 0.088 0.000 0.887 21 K CB 0.494 33.029 32.500 0.059 0.000 0.997 21 K HN 0.622 nan 8.250 nan 0.000 0.510 22 E N -0.198 120.080 120.200 0.131 0.000 2.175 22 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 22 E C 0.534 177.210 176.600 0.127 0.000 0.934 22 E CA 0.080 56.596 56.400 0.192 0.000 0.870 22 E CB 0.454 30.247 29.700 0.156 0.000 0.838 22 E HN 0.488 nan 8.360 nan 0.000 0.474 23 S N -1.173 114.534 115.700 0.012 0.000 2.677 23 S HA 0.511 4.981 4.470 -0.000 0.000 0.290 23 S C -0.719 173.814 174.600 -0.112 0.000 1.124 23 S CA 0.155 58.246 58.200 -0.182 0.000 1.017 23 S CB 1.625 64.687 63.200 -0.229 0.000 1.215 23 S HN 0.143 nan 8.310 nan 0.000 0.524 24 T N 1.478 115.940 114.554 -0.153 0.000 4.013 24 T HA 0.241 4.591 4.350 -0.000 0.000 0.431 24 T C -2.457 172.203 174.700 -0.067 0.000 1.108 24 T CA -0.638 61.415 62.100 -0.079 0.000 1.053 24 T CB -0.053 68.784 68.868 -0.052 0.000 1.295 24 T HN 0.543 nan 8.240 nan 0.000 0.437 25 D N 1.982 122.372 120.400 -0.017 0.000 2.294 25 D HA 0.674 5.314 4.640 -0.000 0.000 0.250 25 D C 0.008 176.381 176.300 0.123 0.000 1.058 25 D CA -0.023 54.020 54.000 0.071 0.000 0.950 25 D CB 1.871 42.718 40.800 0.079 0.000 1.158 25 D HN 0.739 nan 8.370 nan 0.000 0.453 26 V N -0.485 119.533 119.914 0.174 0.000 2.852 26 V HA 0.466 4.586 4.120 -0.000 0.000 0.300 26 V C -3.021 172.982 176.094 -0.152 0.000 1.205 26 V CA -2.155 60.166 62.300 0.035 0.000 0.940 26 V CB 2.258 34.050 31.823 -0.051 0.000 1.047 26 V HN 0.296 nan 8.190 nan 0.000 0.429 27 P HA 0.256 nan 4.420 nan 0.000 0.264 27 P C -0.218 176.841 177.300 -0.402 0.000 1.179 27 P CA 0.826 63.446 63.100 -0.800 0.000 0.763 27 P CB 0.460 31.854 31.700 -0.510 0.000 0.806 28 A N 2.812 125.425 122.820 -0.346 0.000 2.304 28 A HA 0.659 4.979 4.320 -0.000 0.000 0.301 28 A C 0.012 177.530 177.584 -0.109 0.000 1.132 28 A CA 0.057 52.000 52.037 -0.156 0.000 0.819 28 A CB 0.328 19.288 19.000 -0.067 0.000 1.094 28 A HN 0.575 nan 8.150 nan 0.000 0.492 29 S N 1.262 116.923 115.700 -0.066 0.000 2.542 29 S HA 0.438 4.908 4.470 -0.000 0.000 0.276 29 S C 0.513 175.125 174.600 0.021 0.000 1.148 29 S CA -0.890 57.300 58.200 -0.017 0.000 0.886 29 S CB 1.215 64.408 63.200 -0.011 0.000 1.109 29 S HN 0.626 nan 8.310 nan 0.000 0.458 30 R N 0.846 121.380 120.500 0.056 0.000 2.112 30 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 30 R C 1.740 178.125 176.300 0.141 0.000 1.137 30 R CA 1.934 58.082 56.100 0.080 0.000 0.944 30 R CB -1.286 29.057 30.300 0.072 0.000 0.857 30 R HN 0.721 nan 8.270 nan 0.000 0.435 31 F N 2.058 121.988 119.950 -0.033 0.000 2.069 31 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 31 F C 2.171 177.934 175.800 -0.061 0.000 1.113 31 F CA 1.501 59.479 58.000 -0.037 0.000 1.214 31 F CB -0.541 38.441 39.000 -0.032 0.000 0.978 31 F HN -0.061 nan 8.300 nan 0.000 0.474 32 K N 0.008 120.339 120.400 -0.115 0.000 2.063 32 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 32 K C 2.152 178.617 176.600 -0.225 0.000 1.048 32 K CA 1.876 58.001 56.287 -0.270 0.000 0.928 32 K CB -0.352 32.020 32.500 -0.213 0.000 0.713 32 K HN 0.343 nan 8.250 nan 0.000 0.442 33 E N 0.500 120.614 120.200 -0.143 0.000 2.058 33 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 33 E C 1.827 178.348 176.600 -0.131 0.000 0.997 33 E CA 1.290 57.577 56.400 -0.188 0.000 0.801 33 E CB 0.194 29.876 29.700 -0.031 0.000 0.746 33 E HN 0.187 nan 8.360 nan 0.000 0.450 34 E N 0.363 120.567 120.200 0.007 0.000 2.085 34 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 34 E C 2.196 178.807 176.600 0.019 0.000 0.994 34 E CA 0.988 57.427 56.400 0.065 0.000 0.801 34 E CB -0.240 29.563 29.700 0.172 0.000 0.743 34 E HN 0.479 nan 8.360 nan 0.000 0.453 35 I N 0.688 121.225 120.570 -0.055 0.000 2.202 35 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 35 I C 2.506 178.562 176.117 -0.103 0.000 1.091 35 I CA 0.709 61.954 61.300 -0.091 0.000 1.368 35 I CB -0.348 37.520 38.000 -0.219 0.000 1.058 35 I HN 0.053 nan 8.210 nan 0.000 0.410 36 L N 0.263 121.359 121.223 -0.211 0.000 1.990 36 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 36 L C 2.822 179.650 176.870 -0.071 0.000 1.072 36 L CA 1.496 56.179 54.840 -0.263 0.000 0.755 36 L CB -0.727 40.883 42.059 -0.748 0.000 0.889 36 L HN 0.210 nan 8.230 nan 0.000 0.432 37 R N 0.042 120.529 120.500 -0.022 0.000 2.134 37 R HA -0.239 4.101 4.340 -0.000 0.000 0.248 37 R C 2.217 178.585 176.300 0.112 0.000 1.143 37 R CA 1.994 58.173 56.100 0.132 0.000 0.957 37 R CB -0.509 29.861 30.300 0.117 0.000 0.867 37 R HN 0.409 nan 8.270 nan 0.000 0.441 38 I N 0.401 121.020 120.570 0.082 0.000 2.233 38 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 38 I C 2.246 178.447 176.117 0.140 0.000 1.093 38 I CA 0.680 62.040 61.300 0.101 0.000 1.380 38 I CB -0.279 37.776 38.000 0.093 0.000 1.067 38 I HN 0.165 nan 8.210 nan 0.000 0.413 39 L N 0.953 122.258 121.223 0.136 0.000 2.013 39 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 39 L C 2.887 179.882 176.870 0.209 0.000 1.073 39 L CA 2.454 57.427 54.840 0.222 0.000 0.753 39 L CB -1.754 40.377 42.059 0.120 0.000 0.890 39 L HN 0.270 nan 8.230 nan 0.000 0.432 40 A N -0.389 122.528 122.820 0.162 0.000 1.883 40 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 40 A C 2.532 180.169 177.584 0.089 0.000 1.186 40 A CA 1.877 54.003 52.037 0.147 0.000 0.624 40 A CB -0.613 18.510 19.000 0.204 0.000 0.822 40 A HN 0.387 nan 8.150 nan 0.000 0.444 41 R N -0.457 120.095 120.500 0.087 0.000 2.083 41 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 41 R C 1.527 177.830 176.300 0.005 0.000 1.137 41 R CA 1.676 57.805 56.100 0.049 0.000 0.951 41 R CB -0.224 30.112 30.300 0.061 0.000 0.851 41 R HN 0.424 nan 8.270 nan 0.000 0.434 42 E N -0.380 119.826 120.200 0.009 0.000 2.478 42 E HA -0.013 4.337 4.350 -0.000 0.000 0.198 42 E C 0.697 177.105 176.600 -0.320 0.000 1.046 42 E CA 0.916 57.249 56.400 -0.112 0.000 0.870 42 E CB 0.028 29.729 29.700 0.000 0.000 0.818 42 E HN 0.631 nan 8.360 nan 0.000 0.527 43 G N 1.119 109.815 108.800 -0.172 0.000 2.326 43 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.286 43 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.286 43 G C 0.216 174.961 174.900 -0.259 0.000 1.096 43 G CA 0.195 45.191 45.100 -0.173 0.000 1.003 43 G HN 0.237 nan 8.290 nan 0.000 0.503 44 F N -0.380 119.583 119.950 0.022 0.000 2.720 44 F HA 0.410 4.937 4.527 -0.000 0.000 0.301 44 F C 1.602 177.382 175.800 -0.034 0.000 1.103 44 F CA 0.411 58.411 58.000 -0.000 0.000 1.291 44 F CB 0.416 39.416 39.000 0.001 0.000 1.086 44 F HN 0.514 nan 8.300 nan 0.000 0.592 45 I N -3.617 117.042 120.570 0.149 0.000 2.894 45 I HA 0.392 4.562 4.170 -0.000 0.000 0.302 45 I C 0.226 176.399 176.117 0.094 0.000 1.188 45 I CA -0.941 60.416 61.300 0.095 0.000 1.014 45 I CB 2.189 40.257 38.000 0.112 0.000 1.242 45 I HN -0.287 nan 8.210 nan 0.000 0.430 46 K N 2.928 123.391 120.400 0.104 0.000 2.632 46 K HA 0.352 4.672 4.320 -0.000 0.000 0.196 46 K C 0.565 177.241 176.600 0.127 0.000 1.023 46 K CA 0.628 56.977 56.287 0.104 0.000 1.098 46 K CB -0.411 32.161 32.500 0.120 0.000 0.862 46 K HN 0.970 nan 8.250 nan 0.000 0.504 47 G N 0.931 109.836 108.800 0.175 0.000 2.526 47 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.250 47 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.250 47 G C -1.335 173.778 174.900 0.356 0.000 1.289 47 G CA -0.465 44.757 45.100 0.204 0.000 0.947 47 G HN 0.279 nan 8.290 nan 0.000 0.517 48 Y N -1.467 118.947 120.300 0.190 0.000 2.662 48 Y HA 0.761 5.311 4.550 -0.000 0.000 0.334 48 Y C -0.828 175.190 175.900 0.197 0.000 1.185 48 Y CA -0.329 57.907 58.100 0.226 0.000 1.074 48 Y CB 0.871 39.394 38.460 0.106 0.000 1.330 48 Y HN 1.307 nan 8.280 nan 0.000 0.458 49 E N 1.538 121.809 120.200 0.118 0.000 2.429 49 E HA 0.626 4.976 4.350 -0.000 0.000 0.276 49 E C -1.536 175.171 176.600 0.178 0.000 0.953 49 E CA -1.474 54.911 56.400 -0.025 0.000 0.787 49 E CB 2.251 31.984 29.700 0.054 0.000 1.307 49 E HN 0.736 nan 8.360 nan 0.000 0.458 50 R N 0.589 121.165 120.500 0.126 0.000 2.490 50 R HA 0.589 4.929 4.340 -0.000 0.000 0.278 50 R C -0.437 175.940 176.300 0.128 0.000 1.069 50 R CA -0.393 55.802 56.100 0.158 0.000 1.080 50 R CB 1.254 31.629 30.300 0.125 0.000 1.030 50 R HN 0.430 nan 8.270 nan 0.000 0.491 51 V N 0.560 120.558 119.914 0.140 0.000 3.130 51 V HA 0.359 4.479 4.120 -0.000 0.000 0.308 51 V C -1.338 174.835 176.094 0.131 0.000 1.413 51 V CA -1.014 61.356 62.300 0.117 0.000 1.053 51 V CB 2.655 34.542 31.823 0.108 0.000 1.075 51 V HN 0.674 nan 8.190 nan 0.000 0.465 52 D N -0.552 119.902 120.400 0.089 0.000 2.601 52 D HA 0.810 5.450 4.640 -0.000 0.000 0.230 52 D C -1.492 174.803 176.300 -0.008 0.000 1.106 52 D CA -0.194 53.856 54.000 0.084 0.000 0.873 52 D CB 2.373 43.211 40.800 0.063 0.000 1.515 52 D HN 0.438 nan 8.370 nan 0.000 0.468 53 V N 1.556 121.432 119.914 -0.063 0.000 2.655 53 V HA 0.236 4.356 4.120 -0.000 0.000 0.301 53 V C -0.120 175.901 176.094 -0.122 0.000 1.082 53 V CA -0.883 61.299 62.300 -0.198 0.000 0.899 53 V CB 1.748 33.239 31.823 -0.554 0.000 1.014 53 V HN 0.820 nan 8.190 nan 0.000 0.429 54 D N 3.518 123.871 120.400 -0.079 0.000 3.070 54 D HA -0.185 4.455 4.640 -0.000 0.000 0.220 54 D C 1.032 177.330 176.300 -0.002 0.000 1.176 54 D CA 2.652 56.629 54.000 -0.039 0.000 0.924 54 D CB -0.888 39.886 40.800 -0.044 0.000 1.124 54 D HN 2.002 nan 8.370 nan 0.000 0.411 55 G N -0.971 107.835 108.800 0.010 0.000 2.167 55 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.194 55 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.194 55 G C -0.061 174.882 174.900 0.072 0.000 1.027 55 G CA 0.190 45.311 45.100 0.036 0.000 0.717 55 G HN 0.499 nan 8.290 nan 0.000 0.501 56 K N 0.321 120.793 120.400 0.121 0.000 2.498 56 K HA 0.600 4.920 4.320 -0.000 0.000 0.254 56 K C -2.528 174.262 176.600 0.318 0.000 0.933 56 K CA -2.038 54.372 56.287 0.204 0.000 0.806 56 K CB 2.895 35.563 32.500 0.281 0.000 1.301 56 K HN -0.054 nan 8.250 nan 0.000 0.432 57 P HA -0.042 nan 4.420 nan 0.000 0.258 57 P C -1.070 176.281 177.300 0.084 0.000 1.214 57 P CA 0.380 63.563 63.100 0.138 0.000 0.872 57 P CB 0.100 31.828 31.700 0.047 0.000 0.890 58 Y N 2.580 122.896 120.300 0.026 0.000 2.730 58 Y HA 0.564 5.114 4.550 -0.000 0.000 0.325 58 Y C 0.636 176.561 175.900 0.042 0.000 1.132 58 Y CA -1.101 57.010 58.100 0.019 0.000 1.206 58 Y CB 1.429 39.894 38.460 0.007 0.000 1.390 58 Y HN 0.109 nan 8.280 nan 0.000 0.555 59 L N 1.913 123.244 121.223 0.179 0.000 2.471 59 L HA 0.481 4.821 4.340 -0.000 0.000 0.263 59 L C -0.516 176.439 176.870 0.142 0.000 0.985 59 L CA -0.525 54.416 54.840 0.168 0.000 0.868 59 L CB 1.404 43.513 42.059 0.083 0.000 1.203 59 L HN 0.408 nan 8.230 nan 0.000 0.429 60 R N 1.609 122.186 120.500 0.128 0.000 2.484 60 R HA 0.315 4.655 4.340 -0.000 0.000 0.293 60 R C -0.698 175.578 176.300 -0.039 0.000 1.023 60 R CA -0.053 56.023 56.100 -0.040 0.000 1.037 60 R CB 0.923 31.150 30.300 -0.122 0.000 0.951 60 R HN 0.299 nan 8.270 nan 0.000 0.418 61 V N 6.127 125.958 119.914 -0.139 0.000 2.313 61 V HA 0.158 4.278 4.120 -0.000 0.000 0.278 61 V C -0.823 175.178 176.094 -0.155 0.000 1.017 61 V CA -0.740 61.541 62.300 -0.030 0.000 0.823 61 V CB 0.764 32.579 31.823 -0.014 0.000 1.010 61 V HN 0.612 nan 8.190 nan 0.000 0.443 62 Y N 5.091 125.452 120.300 0.101 0.000 2.480 62 Y HA 0.332 4.882 4.550 -0.000 0.000 0.341 62 Y C 0.276 176.207 175.900 0.052 0.000 1.031 62 Y CA -0.357 57.789 58.100 0.076 0.000 1.295 62 Y CB 0.514 39.013 38.460 0.065 0.000 1.162 62 Y HN 0.396 nan 8.280 nan 0.000 0.523 63 L N 4.138 125.434 121.223 0.122 0.000 2.439 63 L HA 0.361 4.701 4.340 -0.000 0.000 0.261 63 L C -0.038 176.796 176.870 -0.061 0.000 1.153 63 L CA -0.765 54.065 54.840 -0.017 0.000 0.808 63 L CB 0.805 42.833 42.059 -0.052 0.000 1.126 63 L HN 0.521 nan 8.230 nan 0.000 0.460 64 K N 1.024 121.228 120.400 -0.327 0.000 2.378 64 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 64 K C -1.861 174.429 176.600 -0.516 0.000 0.931 64 K CA -0.531 55.622 56.287 -0.224 0.000 0.794 64 K CB 1.335 33.797 32.500 -0.063 0.000 1.181 64 K HN 0.376 nan 8.250 nan 0.000 0.425 65 Y N 0.236 120.593 120.300 0.095 0.000 2.581 65 Y HA 0.435 4.985 4.550 -0.000 0.000 0.345 65 Y C 0.838 176.783 175.900 0.075 0.000 1.036 65 Y CA -0.811 57.351 58.100 0.103 0.000 1.042 65 Y CB 1.771 40.335 38.460 0.173 0.000 1.289 65 Y HN 0.753 nan 8.280 nan 0.000 0.471 66 G N 1.146 110.082 108.800 0.227 0.000 2.479 66 G HA2 0.405 4.365 3.960 -0.000 0.000 0.275 66 G HA3 0.405 4.365 3.960 -0.000 0.000 0.275 66 G C -2.512 172.458 174.900 0.116 0.000 1.421 66 G CA -0.923 44.260 45.100 0.139 0.000 1.059 66 G HN 0.432 nan 8.290 nan 0.000 0.535 67 P HA 0.319 nan 4.420 nan 0.000 0.285 67 P C -0.420 176.882 177.300 0.003 0.000 1.280 67 P CA -0.861 62.259 63.100 0.035 0.000 0.862 67 P CB 1.572 33.290 31.700 0.030 0.000 1.153 68 R N 0.902 121.386 120.500 -0.027 0.000 2.817 68 R HA 0.077 4.417 4.340 -0.000 0.000 0.264 68 R C 0.305 176.588 176.300 -0.028 0.000 1.009 68 R CA 0.541 56.608 56.100 -0.055 0.000 1.133 68 R CB 0.337 30.603 30.300 -0.058 0.000 1.013 68 R HN 0.488 nan 8.270 nan 0.000 0.453 69 R N 1.151 121.631 120.500 -0.032 0.000 2.912 69 R HA 0.266 4.606 4.340 -0.000 0.000 0.262 69 R C -0.573 175.721 176.300 -0.011 0.000 1.057 69 R CA -1.084 55.010 56.100 -0.010 0.000 0.981 69 R CB 1.229 31.531 30.300 0.003 0.000 1.201 69 R HN 0.536 nan 8.270 nan 0.000 0.484 70 Q N 0.251 120.050 119.800 -0.001 0.000 2.316 70 Q HA 0.345 4.685 4.340 -0.000 0.000 0.215 70 Q C 0.728 176.728 176.000 -0.000 0.000 1.020 70 Q CA 0.306 56.108 55.803 -0.001 0.000 0.970 70 Q CB 0.811 29.551 28.738 0.004 0.000 1.187 70 Q HN 0.829 nan 8.270 nan 0.000 0.546 71 G N 1.176 109.976 108.800 -0.001 0.000 2.697 71 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.240 71 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.240 71 G C -2.246 172.652 174.900 -0.003 0.000 1.346 71 G CA -0.447 44.653 45.100 0.001 0.000 0.887 71 G HN 0.582 nan 8.290 nan 0.000 0.569 72 P HA 0.370 nan 4.420 nan 0.000 0.272 72 P C -0.087 177.212 177.300 -0.001 0.000 1.230 72 P CA 0.918 64.017 63.100 -0.002 0.000 0.788 72 P CB 0.661 32.363 31.700 0.002 0.000 0.949 73 D N 1.316 121.712 120.400 -0.007 0.000 3.357 73 D HA -0.098 4.542 4.640 -0.000 0.000 0.238 73 D C -1.780 174.508 176.300 -0.020 0.000 1.126 73 D CA 0.014 54.010 54.000 -0.008 0.000 0.984 73 D CB -0.716 40.091 40.800 0.012 0.000 0.925 73 D HN 0.312 nan 8.370 nan 0.000 0.414 74 P HA 0.087 nan 4.420 nan 0.000 0.236 74 P C -0.074 177.159 177.300 -0.111 0.000 1.709 74 P CA -0.140 62.924 63.100 -0.059 0.000 0.942 74 P CB -0.025 31.639 31.700 -0.060 0.000 1.615 75 R N 1.351 121.783 120.500 -0.114 0.000 2.357 75 R HA 0.361 4.701 4.340 -0.000 0.000 0.296 75 R C -2.275 173.936 176.300 -0.148 0.000 1.052 75 R CA -2.046 53.908 56.100 -0.244 0.000 0.988 75 R CB -0.031 30.160 30.300 -0.181 0.000 1.025 75 R HN 0.118 nan 8.270 nan 0.000 0.469 76 P HA -0.127 nan 4.420 nan 0.000 0.266 76 P C -0.479 176.915 177.300 0.157 0.000 1.193 76 P CA 0.143 63.234 63.100 -0.016 0.000 0.770 76 P CB 0.508 32.202 31.700 -0.010 0.000 0.836 77 E N 1.726 122.006 120.200 0.133 0.000 2.390 77 E HA 0.006 4.356 4.350 -0.000 0.000 0.261 77 E C -0.207 176.459 176.600 0.109 0.000 1.076 77 E CA -0.433 56.034 56.400 0.111 0.000 0.905 77 E CB 0.417 30.175 29.700 0.097 0.000 0.984 77 E HN 0.329 nan 8.360 nan 0.000 0.427 78 Q N 1.944 121.699 119.800 -0.074 0.000 2.259 78 Q HA 0.101 4.441 4.340 -0.000 0.000 0.249 78 Q C 0.805 176.605 176.000 -0.332 0.000 0.914 78 Q CA -0.210 55.502 55.803 -0.151 0.000 0.904 78 Q CB 1.920 30.505 28.738 -0.255 0.000 1.213 78 Q HN 0.491 nan 8.270 nan 0.000 0.428 79 V N 1.833 121.670 119.914 -0.129 0.000 2.407 79 V HA -0.062 4.058 4.120 -0.000 0.000 0.245 79 V C 1.160 177.361 176.094 0.178 0.000 1.041 79 V CA 1.137 63.459 62.300 0.038 0.000 1.040 79 V CB 0.081 31.928 31.823 0.040 0.000 0.671 79 V HN 0.619 nan 8.190 nan 0.000 0.455 80 I N 0.565 121.150 120.570 0.025 0.000 2.268 80 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 80 I C 1.167 177.225 176.117 -0.098 0.000 1.125 80 I CA -0.195 61.100 61.300 -0.007 0.000 1.236 80 I CB 0.544 38.457 38.000 -0.146 0.000 1.469 80 I HN 0.315 nan 8.210 nan 0.000 0.512 81 H N 2.398 121.392 119.070 -0.127 0.000 2.307 81 H HA -0.014 4.542 4.556 -0.000 0.000 0.303 81 H C 0.546 175.640 175.328 -0.390 0.000 1.073 81 H CA 1.177 57.102 56.048 -0.204 0.000 1.338 81 H CB -0.157 29.503 29.762 -0.171 0.000 1.389 81 H HN 0.541 nan 8.280 nan 0.000 0.503 82 H N -0.752 117.944 119.070 -0.624 0.000 2.524 82 H HA 0.522 5.078 4.556 -0.000 0.000 0.353 82 H C -1.189 173.781 175.328 -0.597 0.000 1.136 82 H CA -1.079 54.457 56.048 -0.853 0.000 1.193 82 H CB 1.402 30.003 29.762 -1.936 0.000 1.558 82 H HN 0.219 nan 8.280 nan 0.000 0.515 83 I N 4.957 125.078 120.570 -0.749 0.000 2.630 83 I HA 0.284 4.454 4.170 -0.000 0.000 0.279 83 I C -1.996 173.835 176.117 -0.477 0.000 1.235 83 I CA -0.332 60.686 61.300 -0.470 0.000 1.096 83 I CB 0.354 38.134 38.000 -0.367 0.000 1.318 83 I HN 0.643 nan 8.210 nan 0.000 0.457 84 R N 6.757 127.047 120.500 -0.350 0.000 2.628 84 R HA 0.553 4.893 4.340 -0.000 0.000 0.288 84 R C -0.777 175.462 176.300 -0.103 0.000 0.980 84 R CA -0.846 55.113 56.100 -0.235 0.000 0.891 84 R CB 2.068 32.253 30.300 -0.192 0.000 1.188 84 R HN 0.644 nan 8.270 nan 0.000 0.450 85 R N 3.632 124.072 120.500 -0.099 0.000 2.590 85 R HA 0.118 4.458 4.340 -0.000 0.000 0.274 85 R C 0.603 176.882 176.300 -0.036 0.000 1.061 85 R CA 0.390 56.449 56.100 -0.068 0.000 1.081 85 R CB 0.733 30.989 30.300 -0.073 0.000 0.984 85 R HN 0.640 nan 8.270 nan 0.000 0.448 86 I N -0.050 120.505 120.570 -0.024 0.000 3.341 86 I HA -0.040 4.129 4.170 -0.000 0.000 0.243 86 I C 0.952 177.046 176.117 -0.038 0.000 1.094 86 I CA 0.216 61.507 61.300 -0.015 0.000 1.507 86 I CB -0.018 37.982 38.000 0.001 0.000 1.441 86 I HN 0.432 nan 8.210 nan 0.000 0.465 87 S N 1.595 117.264 115.700 -0.052 0.000 2.565 87 S HA 0.310 4.780 4.470 -0.000 0.000 0.276 87 S C -0.637 173.927 174.600 -0.061 0.000 1.326 87 S CA -0.151 57.995 58.200 -0.090 0.000 1.045 87 S CB 0.120 63.242 63.200 -0.130 0.000 0.918 87 S HN 0.146 nan 8.310 nan 0.000 0.505 88 K N 3.741 124.102 120.400 -0.065 0.000 2.532 88 K HA 0.474 4.794 4.320 -0.000 0.000 0.265 88 K C -2.992 173.586 176.600 -0.036 0.000 0.948 88 K CA -2.235 54.027 56.287 -0.041 0.000 0.842 88 K CB 1.663 34.141 32.500 -0.037 0.000 1.392 88 K HN 0.359 nan 8.250 nan 0.000 0.436 89 P HA -0.031 nan 4.420 nan 0.000 0.265 89 P C 0.164 177.455 177.300 -0.015 0.000 1.193 89 P CA 0.735 63.829 63.100 -0.010 0.000 0.765 89 P CB 0.387 32.087 31.700 -0.001 0.000 0.823 90 G N 2.851 111.643 108.800 -0.012 0.000 2.452 90 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.275 90 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.275 90 G C 0.087 174.974 174.900 -0.022 0.000 1.131 90 G CA -0.089 45.003 45.100 -0.012 0.000 1.031 90 G HN 0.808 nan 8.290 nan 0.000 0.511 91 R N -1.522 118.960 120.500 -0.030 0.000 2.405 91 R HA -0.092 4.248 4.340 -0.000 0.000 0.314 91 R C 0.118 176.361 176.300 -0.095 0.000 1.020 91 R CA -0.086 55.984 56.100 -0.049 0.000 0.588 91 R CB -0.736 29.541 30.300 -0.038 0.000 1.636 91 R HN 0.567 nan 8.270 nan 0.000 0.392 92 R N 0.417 120.835 120.500 -0.137 0.000 2.490 92 R HA 0.403 4.743 4.340 -0.000 0.000 0.280 92 R C -0.156 175.872 176.300 -0.452 0.000 1.077 92 R CA 0.037 55.961 56.100 -0.294 0.000 1.065 92 R CB 1.076 31.198 30.300 -0.296 0.000 1.003 92 R HN 0.175 nan 8.270 nan 0.000 0.470 93 V N 5.722 125.328 119.914 -0.514 0.000 2.407 93 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 93 V C -0.910 174.912 176.094 -0.453 0.000 1.018 93 V CA -0.682 61.383 62.300 -0.392 0.000 0.842 93 V CB 0.840 32.563 31.823 -0.165 0.000 0.996 93 V HN 0.644 nan 8.190 nan 0.000 0.426 94 Y N 3.601 123.910 120.300 0.014 0.000 2.534 94 Y HA 0.853 5.403 4.550 -0.000 0.000 0.329 94 Y C 0.210 176.118 175.900 0.012 0.000 1.154 94 Y CA -1.140 56.967 58.100 0.013 0.000 1.192 94 Y CB 2.232 40.696 38.460 0.007 0.000 1.275 94 Y HN 0.501 nan 8.280 nan 0.000 0.491 95 V N -1.486 118.543 119.914 0.191 0.000 3.120 95 V HA 0.880 5.000 4.120 -0.000 0.000 0.303 95 V C -0.285 175.856 176.094 0.078 0.000 1.238 95 V CA -1.073 61.290 62.300 0.104 0.000 1.008 95 V CB 1.202 33.068 31.823 0.070 0.000 1.064 95 V HN 0.947 nan 8.190 nan 0.000 0.434 96 G N 0.065 108.897 108.800 0.052 0.000 2.504 96 G HA2 0.458 4.418 3.960 -0.000 0.000 0.288 96 G HA3 0.458 4.418 3.960 -0.000 0.000 0.288 96 G C 0.727 175.646 174.900 0.031 0.000 1.182 96 G CA 0.065 45.186 45.100 0.034 0.000 0.894 96 G HN 1.344 nan 8.290 nan 0.000 0.521 97 V N 0.676 120.605 119.914 0.023 0.000 2.469 97 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 97 V C 2.752 178.857 176.094 0.019 0.000 1.064 97 V CA 2.736 65.049 62.300 0.022 0.000 1.066 97 V CB -0.476 31.357 31.823 0.016 0.000 0.667 97 V HN 0.887 nan 8.190 nan 0.000 0.461 98 K N -0.555 119.855 120.400 0.016 0.000 2.365 98 K HA -0.059 4.261 4.320 -0.000 0.000 0.199 98 K C 1.298 177.906 176.600 0.015 0.000 1.045 98 K CA 1.453 57.748 56.287 0.013 0.000 0.962 98 K CB -0.154 32.352 32.500 0.010 0.000 0.759 98 K HN 0.523 nan 8.250 nan 0.000 0.469 99 E N 1.126 121.338 120.200 0.021 0.000 2.451 99 E HA 0.206 4.556 4.350 -0.000 0.000 0.194 99 E C -0.344 176.271 176.600 0.025 0.000 1.027 99 E CA -0.308 56.105 56.400 0.022 0.000 0.914 99 E CB 0.305 30.023 29.700 0.029 0.000 1.054 99 E HN 0.274 nan 8.360 nan 0.000 0.461 100 I N 3.945 124.530 120.570 0.025 0.000 2.496 100 I HA 0.107 4.277 4.170 -0.000 0.000 0.285 100 I C -1.738 174.391 176.117 0.020 0.000 1.080 100 I CA -1.827 59.490 61.300 0.028 0.000 1.404 100 I CB 0.403 38.421 38.000 0.030 0.000 1.403 100 I HN -0.110 nan 8.210 nan 0.000 0.539 101 P HA 0.215 nan 4.420 nan 0.000 0.277 101 P C -1.124 176.179 177.300 0.005 0.000 1.240 101 P CA -0.630 62.476 63.100 0.009 0.000 0.798 101 P CB 0.654 32.361 31.700 0.012 0.000 0.979 102 R N 1.264 121.757 120.500 -0.012 0.000 3.070 102 R HA 0.306 4.646 4.340 -0.000 0.000 0.252 102 R C -0.282 175.990 176.300 -0.047 0.000 1.370 102 R CA -0.737 55.350 56.100 -0.021 0.000 1.482 102 R CB -0.032 30.251 30.300 -0.029 0.000 1.220 102 R HN 0.219 nan 8.270 nan 0.000 0.622 103 V N 4.070 123.966 119.914 -0.031 0.000 2.536 103 V HA -0.129 3.991 4.120 -0.000 0.000 0.287 103 V C 0.993 176.990 176.094 -0.161 0.000 0.979 103 V CA 0.431 62.689 62.300 -0.071 0.000 1.161 103 V CB -0.775 31.064 31.823 0.027 0.000 0.915 103 V HN 0.799 nan 8.190 nan 0.000 0.467 104 R N 3.950 124.270 120.500 -0.300 0.000 3.079 104 R HA -0.179 4.161 4.340 -0.000 0.000 0.254 104 R C 0.806 176.984 176.300 -0.204 0.000 0.900 104 R CA 0.218 56.093 56.100 -0.375 0.000 0.641 104 R CB -0.948 29.010 30.300 -0.569 0.000 1.307 104 R HN 0.793 nan 8.270 nan 0.000 0.477 105 R N -0.423 119.987 120.500 -0.151 0.000 3.424 105 R HA -0.303 4.037 4.340 -0.000 0.000 0.247 105 R C 1.450 177.711 176.300 -0.064 0.000 1.000 105 R CA 2.112 58.156 56.100 -0.094 0.000 0.672 105 R CB -1.779 28.466 30.300 -0.091 0.000 1.042 105 R HN 1.041 nan 8.270 nan 0.000 0.470 106 G N -2.023 106.746 108.800 -0.052 0.000 2.258 106 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.233 106 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.233 106 G C 0.754 175.657 174.900 0.005 0.000 1.006 106 G CA 0.103 45.194 45.100 -0.015 0.000 0.620 106 G HN 0.343 nan 8.290 nan 0.000 0.511 107 L N 1.175 122.389 121.223 -0.016 0.000 2.633 107 L HA 0.380 4.720 4.340 -0.000 0.000 0.235 107 L C 1.559 178.499 176.870 0.115 0.000 1.163 107 L CA 0.833 55.688 54.840 0.025 0.000 0.859 107 L CB -0.750 41.301 42.059 -0.012 0.000 0.973 107 L HN 0.505 nan 8.230 nan 0.000 0.451 108 G N 0.280 109.147 108.800 0.112 0.000 2.818 108 G HA2 0.706 4.666 3.960 -0.000 0.000 0.286 108 G HA3 0.706 4.666 3.960 -0.000 0.000 0.286 108 G C -1.028 174.008 174.900 0.226 0.000 1.364 108 G CA -0.539 44.717 45.100 0.260 0.000 0.938 108 G HN 0.050 nan 8.290 nan 0.000 0.490 109 I N -3.357 117.380 120.570 0.277 0.000 3.239 109 I HA 0.937 5.107 4.170 -0.000 0.000 0.314 109 I C -0.649 175.558 176.117 0.149 0.000 1.126 109 I CA -1.620 59.803 61.300 0.204 0.000 0.973 109 I CB 2.506 40.669 38.000 0.271 0.000 1.252 109 I HN 0.813 nan 8.210 nan 0.000 0.463 110 A N 3.728 126.616 122.820 0.113 0.000 2.414 110 A HA 0.690 5.010 4.320 -0.000 0.000 0.286 110 A C -0.968 176.663 177.584 0.078 0.000 1.073 110 A CA -0.414 51.675 52.037 0.087 0.000 0.727 110 A CB 0.839 19.883 19.000 0.074 0.000 1.215 110 A HN 0.655 nan 8.150 nan 0.000 0.430 111 I N 4.420 125.029 120.570 0.066 0.000 2.301 111 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 111 I C -0.190 175.974 176.117 0.078 0.000 1.046 111 I CA -0.118 61.223 61.300 0.069 0.000 1.282 111 I CB 0.555 38.585 38.000 0.050 0.000 1.409 111 I HN 0.602 nan 8.210 nan 0.000 0.484 112 L N 3.224 124.498 121.223 0.085 0.000 2.330 112 L HA 0.711 5.051 4.340 -0.000 0.000 0.271 112 L C -0.074 176.859 176.870 0.106 0.000 1.013 112 L CA -0.672 54.224 54.840 0.093 0.000 0.816 112 L CB 1.766 43.873 42.059 0.079 0.000 1.287 112 L HN 0.389 nan 8.230 nan 0.000 0.435 113 S N 0.827 116.595 115.700 0.113 0.000 2.433 113 S HA 0.652 5.121 4.470 -0.000 0.000 0.310 113 S C -0.154 174.475 174.600 0.048 0.000 1.097 113 S CA -0.176 58.072 58.200 0.081 0.000 1.103 113 S CB 0.636 63.867 63.200 0.051 0.000 0.992 113 S HN 0.912 nan 8.310 nan 0.000 0.469 114 T N 1.123 115.693 114.554 0.028 0.000 2.927 114 T HA 0.453 4.803 4.350 -0.000 0.000 0.286 114 T C 1.360 176.054 174.700 -0.010 0.000 1.040 114 T CA -0.130 61.978 62.100 0.014 0.000 1.010 114 T CB 0.977 69.858 68.868 0.022 0.000 1.177 114 T HN 0.630 nan 8.240 nan 0.000 0.546 115 S N -0.335 115.355 115.700 -0.016 0.000 2.474 115 S HA -0.019 4.451 4.470 -0.000 0.000 0.235 115 S C 1.254 175.845 174.600 -0.016 0.000 0.997 115 S CA 0.356 58.541 58.200 -0.025 0.000 0.949 115 S CB -0.591 62.592 63.200 -0.028 0.000 0.766 115 S HN 0.735 nan 8.310 nan 0.000 0.517 116 K N 1.505 121.902 120.400 -0.005 0.000 2.410 116 K HA 0.390 4.710 4.320 -0.000 0.000 0.200 116 K C 0.862 177.466 176.600 0.007 0.000 1.023 116 K CA 0.240 56.528 56.287 0.002 0.000 1.149 116 K CB 0.145 32.650 32.500 0.007 0.000 0.859 116 K HN 0.533 nan 8.250 nan 0.000 0.514 117 G N 0.378 109.179 108.800 0.002 0.000 2.631 117 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.504 117 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.504 117 G C -0.734 174.184 174.900 0.029 0.000 1.306 117 G CA -1.016 44.089 45.100 0.009 0.000 0.897 117 G HN -0.057 nan 8.290 nan 0.000 0.520 118 V N 0.921 120.867 119.914 0.054 0.000 2.530 118 V HA 0.627 4.747 4.120 -0.000 0.000 0.282 118 V C 0.780 176.922 176.094 0.080 0.000 1.048 118 V CA 0.889 63.245 62.300 0.093 0.000 0.997 118 V CB 0.256 32.172 31.823 0.154 0.000 0.987 118 V HN 1.247 nan 8.190 nan 0.000 0.477 119 L N 2.151 123.421 121.223 0.079 0.000 2.612 119 L HA 0.654 4.994 4.340 -0.000 0.000 0.256 119 L C 0.005 176.918 176.870 0.072 0.000 0.949 119 L CA -1.004 53.878 54.840 0.070 0.000 0.867 119 L CB 1.851 43.943 42.059 0.055 0.000 1.417 119 L HN 0.581 nan 8.230 nan 0.000 0.414 120 T N -2.714 111.885 114.554 0.075 0.000 2.906 120 T HA 0.032 4.382 4.350 -0.000 0.000 0.320 120 T C 1.010 175.750 174.700 0.066 0.000 1.088 120 T CA 0.389 62.537 62.100 0.080 0.000 1.120 120 T CB 0.456 69.377 68.868 0.089 0.000 1.000 120 T HN 0.879 nan 8.240 nan 0.000 0.550 121 D N 1.415 121.855 120.400 0.066 0.000 2.172 121 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 121 D C 1.856 178.182 176.300 0.044 0.000 0.999 121 D CA 0.965 54.997 54.000 0.053 0.000 0.856 121 D CB -0.197 40.633 40.800 0.050 0.000 0.934 121 D HN 0.433 nan 8.370 nan 0.000 0.453 122 R N 0.865 121.393 120.500 0.046 0.000 2.070 122 R HA -0.091 4.249 4.340 -0.000 0.000 0.233 122 R C 2.368 178.688 176.300 0.034 0.000 1.137 122 R CA 1.390 57.512 56.100 0.037 0.000 0.945 122 R CB -0.408 29.915 30.300 0.038 0.000 0.845 122 R HN 0.442 nan 8.270 nan 0.000 0.430 123 E N -0.036 120.187 120.200 0.039 0.000 2.085 123 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 123 E C 1.970 178.590 176.600 0.033 0.000 0.994 123 E CA 1.292 57.713 56.400 0.035 0.000 0.801 123 E CB -0.158 29.567 29.700 0.041 0.000 0.743 123 E HN 0.348 nan 8.360 nan 0.000 0.453 124 A N 1.395 124.237 122.820 0.037 0.000 1.902 124 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 124 A C 2.117 179.717 177.584 0.027 0.000 1.181 124 A CA 1.577 53.635 52.037 0.034 0.000 0.623 124 A CB -0.433 18.591 19.000 0.040 0.000 0.818 124 A HN 0.054 nan 8.150 nan 0.000 0.443 125 R N -0.277 120.239 120.500 0.026 0.000 2.096 125 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 125 R C 2.317 178.627 176.300 0.017 0.000 1.127 125 R CA 1.702 57.814 56.100 0.020 0.000 0.968 125 R CB -0.203 30.108 30.300 0.019 0.000 0.861 125 R HN 0.657 nan 8.270 nan 0.000 0.440 126 K N 0.861 121.272 120.400 0.019 0.000 1.965 126 K HA -0.175 4.145 4.320 -0.000 0.000 0.218 126 K C 1.796 178.405 176.600 0.014 0.000 1.048 126 K CA 1.768 58.064 56.287 0.016 0.000 0.960 126 K CB -0.326 32.185 32.500 0.018 0.000 0.732 126 K HN 0.183 nan 8.250 nan 0.000 0.444 127 L N 0.425 121.657 121.223 0.016 0.000 2.450 127 L HA -0.017 4.323 4.340 -0.000 0.000 0.224 127 L C 1.090 177.967 176.870 0.012 0.000 1.149 127 L CA 0.764 55.612 54.840 0.013 0.000 0.816 127 L CB -1.052 41.016 42.059 0.015 0.000 0.932 127 L HN 0.746 nan 8.230 nan 0.000 0.449 128 G N 1.467 110.275 108.800 0.014 0.000 2.351 128 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.297 128 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.297 128 G C -0.098 174.809 174.900 0.012 0.000 1.054 128 G CA 0.314 45.421 45.100 0.012 0.000 1.123 128 G HN 0.410 nan 8.290 nan 0.000 0.512 129 V N -2.013 117.910 119.914 0.015 0.000 2.777 129 V HA 0.960 5.080 4.120 -0.000 0.000 0.306 129 V C 0.609 176.717 176.094 0.022 0.000 1.112 129 V CA -0.058 62.251 62.300 0.014 0.000 0.917 129 V CB 1.446 33.275 31.823 0.010 0.000 1.018 129 V HN 1.356 nan 8.190 nan 0.000 0.426 130 G N 1.684 110.499 108.800 0.024 0.000 2.531 130 G HA2 0.945 4.905 3.960 -0.000 0.000 0.281 130 G HA3 0.945 4.905 3.960 -0.000 0.000 0.281 130 G C 0.197 175.124 174.900 0.046 0.000 1.382 130 G CA -0.175 44.949 45.100 0.040 0.000 1.045 130 G HN 1.857 nan 8.290 nan 0.000 0.533 131 G N -1.772 107.075 108.800 0.080 0.000 2.435 131 G HA2 0.356 4.316 3.960 -0.000 0.000 0.228 131 G HA3 0.356 4.316 3.960 -0.000 0.000 0.228 131 G C -1.306 173.730 174.900 0.227 0.000 1.198 131 G CA -0.518 44.648 45.100 0.109 0.000 0.948 131 G HN 0.635 nan 8.290 nan 0.000 0.487 132 E N 0.583 120.944 120.200 0.269 0.000 2.152 132 E HA 0.319 4.669 4.350 -0.000 0.000 0.285 132 E C -0.202 176.465 176.600 0.111 0.000 1.043 132 E CA -0.468 56.092 56.400 0.266 0.000 0.839 132 E CB 0.861 30.718 29.700 0.261 0.000 1.069 132 E HN 0.400 nan 8.360 nan 0.000 0.399 133 L N 7.180 128.433 121.223 0.051 0.000 2.515 133 L HA 0.068 4.408 4.340 -0.000 0.000 0.281 133 L C 0.931 177.816 176.870 0.027 0.000 1.131 133 L CA -0.140 54.724 54.840 0.040 0.000 0.905 133 L CB 0.178 42.250 42.059 0.022 0.000 1.246 133 L HN 0.807 nan 8.230 nan 0.000 0.463 134 I N 4.037 124.643 120.570 0.061 0.000 2.094 134 I HA -0.171 3.999 4.170 -0.000 0.000 0.234 134 I C 1.141 177.263 176.117 0.009 0.000 1.063 134 I CA 1.064 62.398 61.300 0.058 0.000 1.328 134 I CB -0.087 37.978 38.000 0.109 0.000 1.058 134 I HN 0.708 nan 8.210 nan 0.000 0.400 135 C N -1.368 117.935 119.300 0.005 0.000 3.307 135 C HA 0.711 5.171 4.460 -0.000 0.000 0.350 135 C C -0.501 174.499 174.990 0.016 0.000 1.549 135 C CA -0.687 58.321 59.018 -0.017 0.000 1.396 135 C CB 1.544 29.244 27.740 -0.068 0.000 1.970 135 C HN 0.449 nan 8.230 nan 0.000 0.441 136 E N -0.102 120.112 120.200 0.023 0.000 2.314 136 E HA 0.764 5.114 4.350 -0.000 0.000 0.272 136 E C -1.871 174.769 176.600 0.067 0.000 0.884 136 E CA -0.538 55.923 56.400 0.103 0.000 0.753 136 E CB 2.406 32.224 29.700 0.197 0.000 1.213 136 E HN 0.742 nan 8.360 nan 0.000 0.432 137 V N 4.728 124.695 119.914 0.089 0.000 2.752 137 V HA 0.543 4.663 4.120 -0.000 0.000 0.302 137 V C -0.878 175.251 176.094 0.059 0.000 1.133 137 V CA -0.787 61.440 62.300 -0.121 0.000 0.919 137 V CB 1.202 32.734 31.823 -0.485 0.000 1.026 137 V HN 0.701 nan 8.190 nan 0.000 0.429 138 W N 0.000 121.246 121.300 -0.090 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.375 57.345 0.050 0.000 1.226 138 W CB 0.000 29.468 29.460 0.013 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535