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 2xg1_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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N 3.346 124.556 121.223 -0.021 0.000 3.244 2 L HA -0.223 4.117 4.340 -0.000 0.000 0.589 2 L C 1.430 178.284 176.870 -0.025 0.000 1.005 2 L CA 0.796 55.620 54.840 -0.026 0.000 1.258 2 L CB -1.114 40.925 42.059 -0.034 0.000 1.311 2 L HN 0.743 nan 8.230 nan 0.000 0.677 3 T N -1.882 112.659 114.554 -0.023 0.000 2.788 3 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 3 T C 0.540 175.226 174.700 -0.024 0.000 1.044 3 T CA 1.487 63.574 62.100 -0.021 0.000 1.139 3 T CB 0.155 69.011 68.868 -0.019 0.000 0.867 3 T HN 0.650 nan 8.240 nan 0.000 0.454 4 D N 1.312 121.697 120.400 -0.026 0.000 2.616 4 D HA 0.339 4.979 4.640 -0.000 0.000 0.238 4 D C -1.896 174.387 176.300 -0.027 0.000 1.354 4 D CA -2.006 51.979 54.000 -0.024 0.000 0.970 4 D CB 1.960 42.746 40.800 -0.023 0.000 1.369 4 D HN -0.121 nan 8.370 nan 0.000 0.585 5 P HA -0.131 nan 4.420 nan 0.000 0.215 5 P C 1.583 178.863 177.300 -0.034 0.000 1.157 5 P CA 0.635 63.714 63.100 -0.034 0.000 0.863 5 P CB 0.519 32.199 31.700 -0.032 0.000 0.787 6 I N 1.571 122.138 120.570 -0.006 0.000 2.068 6 I HA -0.293 3.877 4.170 -0.000 0.000 0.238 6 I C 2.854 178.940 176.117 -0.051 0.000 1.046 6 I CA 2.174 63.465 61.300 -0.014 0.000 1.306 6 I CB -1.791 36.233 38.000 0.039 0.000 1.023 6 I HN -0.057 nan 8.210 nan 0.000 0.399 7 A N -0.251 122.542 122.820 -0.044 0.000 1.958 7 A HA -0.371 3.948 4.320 -0.000 0.000 0.221 7 A C 2.035 179.578 177.584 -0.069 0.000 1.178 7 A CA 2.618 54.619 52.037 -0.060 0.000 0.642 7 A CB -1.187 17.784 19.000 -0.048 0.000 0.816 7 A HN 0.580 nan 8.150 nan 0.000 0.453 8 D N -1.189 119.175 120.400 -0.059 0.000 2.081 8 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 8 D C 2.020 178.275 176.300 -0.075 0.000 0.986 8 D CA 1.824 55.787 54.000 -0.062 0.000 0.837 8 D CB -0.297 40.470 40.800 -0.054 0.000 0.985 8 D HN 0.384 nan 8.370 nan 0.000 0.448 9 M N 0.043 119.594 119.600 -0.081 0.000 2.204 9 M HA -0.268 4.212 4.480 -0.000 0.000 0.255 9 M C 2.060 178.294 176.300 -0.111 0.000 1.073 9 M CA 1.832 57.074 55.300 -0.096 0.000 1.084 9 M CB -0.350 32.185 32.600 -0.109 0.000 1.289 9 M HN 0.204 nan 8.290 nan 0.000 0.419 10 L N -1.056 120.093 121.223 -0.124 0.000 2.081 10 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 10 L C 2.296 179.078 176.870 -0.147 0.000 1.080 10 L CA 1.929 56.678 54.840 -0.152 0.000 0.754 10 L CB -1.704 40.255 42.059 -0.167 0.000 0.893 10 L HN 0.418 nan 8.230 nan 0.000 0.433 11 T N -0.807 113.675 114.554 -0.120 0.000 2.867 11 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 11 T C 2.091 176.733 174.700 -0.097 0.000 1.057 11 T CA 0.952 62.987 62.100 -0.108 0.000 1.136 11 T CB -0.121 68.696 68.868 -0.084 0.000 0.874 11 T HN 0.276 nan 8.240 nan 0.000 0.466 12 R N 0.509 120.957 120.500 -0.087 0.000 2.070 12 R HA -0.052 4.287 4.340 -0.000 0.000 0.233 12 R C 2.420 178.671 176.300 -0.082 0.000 1.137 12 R CA 1.292 57.349 56.100 -0.071 0.000 0.945 12 R CB -0.466 29.798 30.300 -0.060 0.000 0.845 12 R HN 0.311 nan 8.270 nan 0.000 0.430 13 I N 0.706 121.215 120.570 -0.102 0.000 2.113 13 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 13 I C 2.454 178.493 176.117 -0.130 0.000 1.064 13 I CA 1.628 62.859 61.300 -0.114 0.000 1.320 13 I CB -1.233 36.681 38.000 -0.144 0.000 1.028 13 I HN 0.266 nan 8.210 nan 0.000 0.406 14 R N 1.057 121.469 120.500 -0.147 0.000 2.094 14 R HA -0.182 4.157 4.340 -0.000 0.000 0.239 14 R C 2.103 178.325 176.300 -0.131 0.000 1.137 14 R CA 1.872 57.879 56.100 -0.155 0.000 0.943 14 R CB -0.145 30.062 30.300 -0.156 0.000 0.850 14 R HN 0.473 nan 8.270 nan 0.000 0.433 15 N N 0.034 118.672 118.700 -0.103 0.000 2.309 15 N HA -0.135 4.605 4.740 -0.000 0.000 0.182 15 N C 1.458 176.920 175.510 -0.081 0.000 1.018 15 N CA 1.220 54.218 53.050 -0.086 0.000 0.876 15 N CB -0.065 38.383 38.487 -0.064 0.000 0.972 15 N HN 0.303 nan 8.380 nan 0.000 0.434 16 A N 1.197 123.975 122.820 -0.071 0.000 1.831 16 A HA -0.097 4.223 4.320 -0.000 0.000 0.213 16 A C 2.380 179.942 177.584 -0.036 0.000 1.223 16 A CA 2.140 54.157 52.037 -0.033 0.000 0.604 16 A CB -1.428 17.567 19.000 -0.009 0.000 0.878 16 A HN 0.411 nan 8.150 nan 0.000 0.450 17 T N -1.985 112.516 114.554 -0.089 0.000 2.848 17 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 17 T C 1.822 176.366 174.700 -0.260 0.000 1.081 17 T CA 1.982 63.960 62.100 -0.202 0.000 1.125 17 T CB -0.337 68.328 68.868 -0.338 0.000 0.848 17 T HN 0.336 nan 8.240 nan 0.000 0.503 18 R N 0.777 121.119 120.500 -0.262 0.000 2.193 18 R HA 0.159 4.498 4.340 -0.000 0.000 0.213 18 R C 2.388 178.364 176.300 -0.540 0.000 1.055 18 R CA 1.077 56.959 56.100 -0.364 0.000 0.995 18 R CB -0.304 29.868 30.300 -0.214 0.000 0.893 18 R HN 0.595 nan 8.270 nan 0.000 0.459 19 V N -4.073 115.634 119.914 -0.345 0.000 3.590 19 V HA 0.198 4.318 4.120 -0.000 0.000 0.265 19 V C -0.343 175.691 176.094 -0.100 0.000 1.239 19 V CA -0.218 61.942 62.300 -0.233 0.000 1.117 19 V CB -0.577 31.206 31.823 -0.066 0.000 0.818 19 V HN 0.342 nan 8.190 nan 0.000 0.451 20 Y N -0.803 119.637 120.300 0.235 0.000 3.755 20 Y HA -0.154 4.396 4.550 -0.000 0.000 0.230 20 Y C 0.562 176.487 175.900 0.043 0.000 1.363 20 Y CA 0.306 58.576 58.100 0.283 0.000 1.814 20 Y CB -2.561 35.941 38.460 0.071 0.000 1.574 20 Y HN 0.433 nan 8.280 nan 0.000 0.650 21 K N 1.007 121.558 120.400 0.250 0.000 2.234 21 K HA 0.181 4.500 4.320 -0.000 0.000 0.282 21 K C 1.329 178.025 176.600 0.160 0.000 1.039 21 K CA -0.058 56.310 56.287 0.135 0.000 0.928 21 K CB 1.144 33.700 32.500 0.093 0.000 1.039 21 K HN 0.451 nan 8.250 nan 0.000 0.470 22 E N 2.005 122.249 120.200 0.074 0.000 2.086 22 E HA -0.254 4.095 4.350 -0.000 0.000 0.205 22 E C 0.401 177.103 176.600 0.169 0.000 1.027 22 E CA 1.969 58.434 56.400 0.109 0.000 0.830 22 E CB 0.262 30.019 29.700 0.095 0.000 0.751 22 E HN 0.643 nan 8.360 nan 0.000 0.456 23 S N -2.592 113.160 115.700 0.087 0.000 3.121 23 S HA 0.612 5.082 4.470 -0.000 0.000 0.324 23 S C -0.228 174.356 174.600 -0.027 0.000 1.192 23 S CA -0.181 58.011 58.200 -0.013 0.000 0.937 23 S CB 2.024 65.109 63.200 -0.191 0.000 1.336 23 S HN 0.249 nan 8.310 nan 0.000 0.664 24 T N -1.050 113.455 114.554 -0.083 0.000 2.648 24 T HA 0.510 4.860 4.350 -0.000 0.000 0.300 24 T C -2.408 172.261 174.700 -0.051 0.000 1.751 24 T CA -0.361 61.712 62.100 -0.045 0.000 0.959 24 T CB 0.830 69.682 68.868 -0.027 0.000 1.888 24 T HN 0.791 nan 8.240 nan 0.000 0.480 25 D N -0.657 119.752 120.400 0.015 0.000 2.714 25 D HA 0.759 5.399 4.640 -0.000 0.000 0.278 25 D C -1.267 175.104 176.300 0.118 0.000 1.102 25 D CA -0.151 53.909 54.000 0.099 0.000 1.108 25 D CB 2.098 43.016 40.800 0.197 0.000 1.444 25 D HN 0.659 nan 8.370 nan 0.000 0.568 26 V N 0.208 120.212 119.914 0.149 0.000 2.882 26 V HA 0.284 4.404 4.120 -0.000 0.000 0.259 26 V C -2.963 172.939 176.094 -0.320 0.000 1.667 26 V CA -1.434 60.816 62.300 -0.084 0.000 0.886 26 V CB 1.753 33.520 31.823 -0.094 0.000 1.198 26 V HN 0.317 nan 8.190 nan 0.000 0.473 27 P HA -0.018 nan 4.420 nan 0.000 0.263 27 P C 0.027 177.134 177.300 -0.321 0.000 1.145 27 P CA 1.441 64.089 63.100 -0.753 0.000 0.755 27 P CB 0.301 31.675 31.700 -0.545 0.000 0.746 28 A N 3.320 126.015 122.820 -0.209 0.000 2.522 28 A HA 0.365 4.685 4.320 -0.000 0.000 0.256 28 A C 0.546 178.087 177.584 -0.072 0.000 1.086 28 A CA 0.656 52.640 52.037 -0.087 0.000 0.763 28 A CB -0.280 18.712 19.000 -0.013 0.000 1.024 28 A HN 0.403 nan 8.150 nan 0.000 0.502 29 S N 1.988 117.654 115.700 -0.056 0.000 2.776 29 S HA 0.309 4.779 4.470 -0.000 0.000 0.284 29 S C 0.909 175.519 174.600 0.016 0.000 1.160 29 S CA -0.645 57.549 58.200 -0.010 0.000 1.051 29 S CB 0.686 63.888 63.200 0.003 0.000 1.037 29 S HN 0.823 nan 8.310 nan 0.000 0.485 30 R N 2.671 123.198 120.500 0.044 0.000 2.204 30 R HA -0.166 4.174 4.340 -0.000 0.000 0.253 30 R C 1.240 177.596 176.300 0.094 0.000 1.172 30 R CA 2.033 58.169 56.100 0.061 0.000 0.994 30 R CB -0.274 30.070 30.300 0.073 0.000 0.874 30 R HN 0.719 nan 8.270 nan 0.000 0.462 31 F N 0.642 120.564 119.950 -0.048 0.000 2.387 31 F HA 0.085 4.612 4.527 -0.000 0.000 0.294 31 F C 1.623 177.378 175.800 -0.075 0.000 1.093 31 F CA 0.981 58.951 58.000 -0.050 0.000 1.420 31 F CB 0.177 39.150 39.000 -0.045 0.000 1.086 31 F HN -0.152 nan 8.300 nan 0.000 0.531 32 K N 0.208 120.558 120.400 -0.083 0.000 2.283 32 K HA -0.164 4.156 4.320 -0.000 0.000 0.202 32 K C 1.932 178.361 176.600 -0.285 0.000 1.048 32 K CA 1.108 57.273 56.287 -0.202 0.000 0.948 32 K CB -0.156 32.263 32.500 -0.135 0.000 0.742 32 K HN 0.378 nan 8.250 nan 0.000 0.458 33 E N 1.347 121.403 120.200 -0.240 0.000 2.000 33 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 33 E C 1.693 178.141 176.600 -0.254 0.000 1.011 33 E CA 1.343 57.573 56.400 -0.284 0.000 0.836 33 E CB 0.183 29.818 29.700 -0.109 0.000 0.778 33 E HN 0.167 nan 8.360 nan 0.000 0.462 34 E N 0.572 120.656 120.200 -0.194 0.000 2.164 34 E HA -0.254 4.096 4.350 -0.000 0.000 0.206 34 E C 2.143 178.626 176.600 -0.196 0.000 1.032 34 E CA 1.121 57.421 56.400 -0.167 0.000 0.832 34 E CB -0.457 29.114 29.700 -0.214 0.000 0.742 34 E HN 0.426 nan 8.360 nan 0.000 0.460 35 I N 0.677 121.063 120.570 -0.306 0.000 2.252 35 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 35 I C 2.638 178.651 176.117 -0.173 0.000 1.102 35 I CA 0.831 61.978 61.300 -0.256 0.000 1.385 35 I CB -1.081 36.733 38.000 -0.311 0.000 1.064 35 I HN 0.083 nan 8.210 nan 0.000 0.414 36 L N 0.078 121.165 121.223 -0.226 0.000 2.083 36 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 36 L C 2.848 179.732 176.870 0.023 0.000 1.083 36 L CA 1.129 55.851 54.840 -0.198 0.000 0.752 36 L CB -0.470 41.256 42.059 -0.556 0.000 0.899 36 L HN 0.233 nan 8.230 nan 0.000 0.433 37 R N 0.979 121.519 120.500 0.067 0.000 2.070 37 R HA -0.156 4.184 4.340 -0.000 0.000 0.227 37 R C 2.270 178.648 176.300 0.129 0.000 1.147 37 R CA 1.694 57.925 56.100 0.219 0.000 0.924 37 R CB -0.411 29.996 30.300 0.178 0.000 0.827 37 R HN 0.238 nan 8.270 nan 0.000 0.431 38 I N 1.767 122.376 120.570 0.065 0.000 2.623 38 I HA -0.277 3.893 4.170 -0.000 0.000 0.261 38 I C 2.209 178.404 176.117 0.130 0.000 1.204 38 I CA 0.492 61.835 61.300 0.073 0.000 1.444 38 I CB -0.164 37.854 38.000 0.029 0.000 1.094 38 I HN 0.364 nan 8.210 nan 0.000 0.451 39 L N 0.431 121.726 121.223 0.120 0.000 2.044 39 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 39 L C 2.684 179.733 176.870 0.299 0.000 1.075 39 L CA 2.174 57.130 54.840 0.195 0.000 0.747 39 L CB -1.006 41.096 42.059 0.072 0.000 0.903 39 L HN 0.231 nan 8.230 nan 0.000 0.435 40 A N -0.623 122.322 122.820 0.208 0.000 1.935 40 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 40 A C 2.349 179.999 177.584 0.110 0.000 1.178 40 A CA 0.798 52.936 52.037 0.167 0.000 0.640 40 A CB -0.470 18.629 19.000 0.166 0.000 0.825 40 A HN 0.343 nan 8.150 nan 0.000 0.447 41 R N -0.045 120.522 120.500 0.111 0.000 2.170 41 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 41 R C 0.415 176.747 176.300 0.053 0.000 1.145 41 R CA 1.697 57.841 56.100 0.073 0.000 0.984 41 R CB -0.022 30.323 30.300 0.076 0.000 0.869 41 R HN 0.354 nan 8.270 nan 0.000 0.455 42 E N -0.648 119.598 120.200 0.077 0.000 2.501 42 E HA 0.124 4.473 4.350 -0.000 0.000 0.200 42 E C 0.115 176.603 176.600 -0.185 0.000 1.016 42 E CA 0.549 56.956 56.400 0.012 0.000 0.921 42 E CB 1.028 30.813 29.700 0.143 0.000 1.034 42 E HN 0.501 nan 8.360 nan 0.000 0.468 43 G N 1.381 110.115 108.800 -0.111 0.000 2.422 43 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.290 43 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.290 43 G C 0.090 174.784 174.900 -0.343 0.000 1.059 43 G CA 0.110 45.103 45.100 -0.179 0.000 1.242 43 G HN 0.256 nan 8.290 nan 0.000 0.520 44 F N -0.389 119.586 119.950 0.043 0.000 2.729 44 F HA 0.385 4.912 4.527 -0.000 0.000 0.304 44 F C 1.516 177.329 175.800 0.022 0.000 1.008 44 F CA 0.552 58.567 58.000 0.025 0.000 1.188 44 F CB 0.367 39.374 39.000 0.011 0.000 0.980 44 F HN 0.486 nan 8.300 nan 0.000 0.627 45 I N -2.985 117.723 120.570 0.230 0.000 2.934 45 I HA 0.415 4.585 4.170 -0.000 0.000 0.306 45 I C 0.534 176.756 176.117 0.174 0.000 1.110 45 I CA -0.911 60.502 61.300 0.188 0.000 1.019 45 I CB 2.318 40.429 38.000 0.185 0.000 1.227 45 I HN -0.183 nan 8.210 nan 0.000 0.434 46 K N 2.142 122.658 120.400 0.195 0.000 2.283 46 K HA 0.290 4.610 4.320 -0.000 0.000 0.202 46 K C 0.757 177.447 176.600 0.150 0.000 1.048 46 K CA 0.887 57.264 56.287 0.151 0.000 0.948 46 K CB -0.067 32.522 32.500 0.148 0.000 0.742 46 K HN 0.995 nan 8.250 nan 0.000 0.458 47 G N -0.149 108.802 108.800 0.251 0.000 2.302 47 G HA2 0.106 4.066 3.960 -0.000 0.000 0.264 47 G HA3 0.106 4.066 3.960 -0.000 0.000 0.264 47 G C -1.886 173.296 174.900 0.469 0.000 1.335 47 G CA -0.515 44.735 45.100 0.251 0.000 0.982 47 G HN 0.178 nan 8.290 nan 0.000 0.473 48 Y N -1.203 119.273 120.300 0.293 0.000 2.779 48 Y HA 0.781 5.331 4.550 -0.000 0.000 0.340 48 Y C -1.183 174.862 175.900 0.243 0.000 1.252 48 Y CA -0.450 57.808 58.100 0.264 0.000 1.072 48 Y CB 0.925 39.439 38.460 0.090 0.000 1.343 48 Y HN 1.262 nan 8.280 nan 0.000 0.450 49 E N 0.074 120.538 120.200 0.440 0.000 2.378 49 E HA 0.395 4.744 4.350 -0.000 0.000 0.283 49 E C -1.664 175.096 176.600 0.266 0.000 0.979 49 E CA -1.247 55.319 56.400 0.277 0.000 0.795 49 E CB 1.641 31.462 29.700 0.201 0.000 1.221 49 E HN 0.721 nan 8.360 nan 0.000 0.428 50 R N 1.899 122.529 120.500 0.215 0.000 4.510 50 R HA 0.072 4.412 4.340 -0.000 0.000 0.170 50 R C 0.970 177.347 176.300 0.127 0.000 1.906 50 R CA 0.214 56.412 56.100 0.164 0.000 1.492 50 R CB -0.872 29.509 30.300 0.135 0.000 1.383 50 R HN 0.469 nan 8.270 nan 0.000 0.823 51 V N -1.884 118.106 119.914 0.126 0.000 3.766 51 V HA 0.149 4.269 4.120 -0.000 0.000 0.286 51 V C 0.146 176.293 176.094 0.089 0.000 1.055 51 V CA -0.204 62.150 62.300 0.090 0.000 1.060 51 V CB 0.865 32.726 31.823 0.065 0.000 1.210 51 V HN 0.263 nan 8.190 nan 0.000 0.457 52 D N -0.663 119.762 120.400 0.041 0.000 2.736 52 D HA 0.500 5.140 4.640 -0.000 0.000 0.243 52 D C -1.010 175.252 176.300 -0.063 0.000 1.304 52 D CA -0.180 53.839 54.000 0.032 0.000 0.934 52 D CB 1.815 42.639 40.800 0.040 0.000 1.382 52 D HN 0.569 nan 8.370 nan 0.000 0.571 53 V N 4.160 123.968 119.914 -0.177 0.000 2.322 53 V HA 0.177 4.297 4.120 -0.000 0.000 0.258 53 V C -0.180 175.826 176.094 -0.147 0.000 1.074 53 V CA -0.492 61.610 62.300 -0.330 0.000 0.909 53 V CB 0.325 31.590 31.823 -0.929 0.000 1.090 53 V HN 0.686 nan 8.190 nan 0.000 0.486 54 D N 4.480 124.830 120.400 -0.084 0.000 2.746 54 D HA -0.186 4.454 4.640 -0.000 0.000 0.241 54 D C 1.288 177.589 176.300 0.001 0.000 1.140 54 D CA 1.084 55.064 54.000 -0.034 0.000 0.707 54 D CB -0.974 39.806 40.800 -0.033 0.000 1.034 54 D HN 1.192 nan 8.370 nan 0.000 0.423 55 G N 0.160 108.966 108.800 0.009 0.000 2.186 55 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.266 55 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.266 55 G C 0.221 175.156 174.900 0.058 0.000 0.982 55 G CA 1.044 46.162 45.100 0.030 0.000 0.670 55 G HN 0.516 nan 8.290 nan 0.000 0.533 56 K N 1.585 122.036 120.400 0.085 0.000 2.293 56 K HA 0.395 4.715 4.320 -0.000 0.000 0.267 56 K C -2.441 174.335 176.600 0.294 0.000 1.010 56 K CA -2.030 54.364 56.287 0.178 0.000 0.875 56 K CB 2.177 34.829 32.500 0.254 0.000 1.106 56 K HN 0.040 nan 8.250 nan 0.000 0.450 57 P HA -0.087 nan 4.420 nan 0.000 0.260 57 P C -1.204 176.231 177.300 0.225 0.000 1.207 57 P CA 0.591 63.801 63.100 0.183 0.000 0.780 57 P CB 0.215 31.963 31.700 0.080 0.000 0.789 58 Y N 2.557 122.860 120.300 0.006 0.000 2.833 58 Y HA 0.607 5.156 4.550 -0.000 0.000 0.319 58 Y C 0.495 176.394 175.900 -0.002 0.000 1.254 58 Y CA -1.128 56.967 58.100 -0.007 0.000 1.138 58 Y CB 1.253 39.706 38.460 -0.013 0.000 1.352 58 Y HN 0.119 nan 8.280 nan 0.000 0.546 59 L N 1.159 122.475 121.223 0.155 0.000 2.464 59 L HA 0.560 4.900 4.340 -0.000 0.000 0.266 59 L C -1.010 175.883 176.870 0.039 0.000 0.965 59 L CA -0.877 54.008 54.840 0.075 0.000 0.833 59 L CB 2.396 44.426 42.059 -0.047 0.000 1.296 59 L HN 0.366 nan 8.230 nan 0.000 0.405 60 R N 1.340 121.850 120.500 0.017 0.000 2.254 60 R HA 0.558 4.898 4.340 -0.000 0.000 0.318 60 R C -1.020 175.099 176.300 -0.302 0.000 1.031 60 R CA -0.271 55.720 56.100 -0.182 0.000 0.905 60 R CB 1.453 31.595 30.300 -0.264 0.000 1.050 60 R HN 0.364 nan 8.270 nan 0.000 0.456 61 V N 6.207 125.930 119.914 -0.317 0.000 2.328 61 V HA 0.235 4.354 4.120 -0.000 0.000 0.278 61 V C -0.912 175.033 176.094 -0.248 0.000 1.021 61 V CA -0.703 61.478 62.300 -0.197 0.000 0.838 61 V CB 0.822 32.595 31.823 -0.083 0.000 0.999 61 V HN 0.660 nan 8.190 nan 0.000 0.447 62 Y N 5.061 125.437 120.300 0.127 0.000 2.627 62 Y HA 0.343 4.893 4.550 -0.000 0.000 0.347 62 Y C 0.398 176.390 175.900 0.153 0.000 1.099 62 Y CA -1.057 57.119 58.100 0.127 0.000 1.408 62 Y CB 0.186 38.707 38.460 0.103 0.000 1.247 62 Y HN 0.346 nan 8.280 nan 0.000 0.506 63 L N 3.536 124.929 121.223 0.283 0.000 2.490 63 L HA 0.042 4.382 4.340 -0.000 0.000 0.274 63 L C 0.417 177.520 176.870 0.388 0.000 1.201 63 L CA 0.172 55.170 54.840 0.264 0.000 0.869 63 L CB 0.186 42.394 42.059 0.248 0.000 1.123 63 L HN 0.561 nan 8.230 nan 0.000 0.484 64 K N 3.076 123.602 120.400 0.210 0.000 2.211 64 K HA 0.395 4.715 4.320 -0.000 0.000 0.275 64 K C -1.172 175.540 176.600 0.186 0.000 1.024 64 K CA -0.409 56.026 56.287 0.247 0.000 0.887 64 K CB 0.740 33.330 32.500 0.149 0.000 1.084 64 K HN 0.285 nan 8.250 nan 0.000 0.463 65 Y N 0.577 120.920 120.300 0.072 0.000 2.675 65 Y HA 0.533 5.083 4.550 -0.000 0.000 0.328 65 Y C 0.908 176.827 175.900 0.031 0.000 1.092 65 Y CA -0.873 57.265 58.100 0.063 0.000 1.190 65 Y CB 1.254 39.760 38.460 0.076 0.000 1.350 65 Y HN 0.696 nan 8.280 nan 0.000 0.525 66 G N 0.371 109.293 108.800 0.204 0.000 2.488 66 G HA2 0.559 4.519 3.960 -0.000 0.000 0.318 66 G HA3 0.559 4.519 3.960 -0.000 0.000 0.318 66 G C -2.735 172.207 174.900 0.069 0.000 1.188 66 G CA -1.740 43.423 45.100 0.104 0.000 0.944 66 G HN 0.353 nan 8.290 nan 0.000 0.495 67 P HA 0.145 nan 4.420 nan 0.000 0.271 67 P C 0.275 177.568 177.300 -0.012 0.000 1.216 67 P CA -0.442 62.663 63.100 0.008 0.000 0.776 67 P CB 1.188 32.895 31.700 0.012 0.000 0.881 68 R N 2.508 122.984 120.500 -0.040 0.000 2.890 68 R HA -0.021 4.319 4.340 -0.000 0.000 0.271 68 R C 0.347 176.628 176.300 -0.031 0.000 0.983 68 R CA 0.707 56.771 56.100 -0.059 0.000 1.145 68 R CB 0.338 30.601 30.300 -0.063 0.000 1.050 68 R HN 0.549 nan 8.270 nan 0.000 0.465 69 R N 0.161 120.643 120.500 -0.031 0.000 2.922 69 R HA 0.302 4.642 4.340 -0.000 0.000 0.256 69 R C -0.669 175.626 176.300 -0.009 0.000 1.138 69 R CA -0.971 55.123 56.100 -0.009 0.000 0.995 69 R CB 1.512 31.814 30.300 0.003 0.000 1.226 69 R HN 0.615 nan 8.270 nan 0.000 0.481 70 Q N -0.540 119.260 119.800 0.000 0.000 2.385 70 Q HA 0.582 4.922 4.340 -0.000 0.000 0.262 70 Q C 0.020 176.023 176.000 0.006 0.000 1.050 70 Q CA -0.559 55.245 55.803 0.001 0.000 0.903 70 Q CB 1.785 30.524 28.738 0.002 0.000 1.325 70 Q HN 0.792 nan 8.270 nan 0.000 0.485 71 G N 0.468 109.271 108.800 0.006 0.000 2.645 71 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.246 71 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.246 71 G C -2.486 172.421 174.900 0.011 0.000 1.322 71 G CA -1.014 44.092 45.100 0.009 0.000 0.898 71 G HN 0.466 nan 8.290 nan 0.000 0.573 72 P HA 0.344 nan 4.420 nan 0.000 0.267 72 P C 0.104 177.417 177.300 0.023 0.000 1.200 72 P CA 1.145 64.256 63.100 0.018 0.000 0.772 72 P CB 0.353 32.065 31.700 0.020 0.000 0.855 73 D N 2.346 122.762 120.400 0.026 0.000 3.038 73 D HA -0.131 4.509 4.640 -0.000 0.000 0.229 73 D C -1.225 175.089 176.300 0.023 0.000 1.182 73 D CA 0.167 54.189 54.000 0.036 0.000 0.852 73 D CB -0.353 40.478 40.800 0.052 0.000 0.932 73 D HN 0.280 nan 8.370 nan 0.000 0.406 74 P HA -0.161 nan 4.420 nan 0.000 0.231 74 P C 0.278 177.549 177.300 -0.049 0.000 1.158 74 P CA 0.461 63.551 63.100 -0.016 0.000 0.763 74 P CB 0.105 31.792 31.700 -0.022 0.000 0.805 75 R N 1.794 122.264 120.500 -0.050 0.000 2.585 75 R HA 0.083 4.423 4.340 -0.000 0.000 0.275 75 R C -1.614 174.614 176.300 -0.120 0.000 1.018 75 R CA -1.115 54.887 56.100 -0.163 0.000 1.072 75 R CB -0.580 29.699 30.300 -0.035 0.000 0.953 75 R HN 0.261 nan 8.270 nan 0.000 0.419 76 P HA -0.071 nan 4.420 nan 0.000 0.285 76 P C -0.420 176.912 177.300 0.052 0.000 1.282 76 P CA 0.016 63.076 63.100 -0.066 0.000 0.778 76 P CB 0.610 32.261 31.700 -0.082 0.000 1.222 77 E N -1.025 119.221 120.200 0.077 0.000 3.262 77 E HA 0.259 4.609 4.350 -0.000 0.000 0.257 77 E C -0.324 176.314 176.600 0.063 0.000 1.195 77 E CA -0.555 55.901 56.400 0.093 0.000 1.160 77 E CB 0.832 30.593 29.700 0.102 0.000 1.416 77 E HN 0.356 nan 8.360 nan 0.000 0.630 78 Q N -0.814 118.918 119.800 -0.113 0.000 2.462 78 Q HA 0.259 4.599 4.340 -0.000 0.000 0.285 78 Q C 0.290 176.091 176.000 -0.332 0.000 1.035 78 Q CA -0.673 55.009 55.803 -0.202 0.000 0.799 78 Q CB 2.285 30.882 28.738 -0.235 0.000 1.452 78 Q HN 0.384 nan 8.270 nan 0.000 0.404 79 V N 0.294 120.126 119.914 -0.137 0.000 2.591 79 V HA 0.007 4.126 4.120 -0.000 0.000 0.249 79 V C 0.710 176.932 176.094 0.214 0.000 1.053 79 V CA 1.246 63.576 62.300 0.049 0.000 1.068 79 V CB 0.050 31.934 31.823 0.102 0.000 0.689 79 V HN 0.573 nan 8.190 nan 0.000 0.462 80 I N 0.034 120.607 120.570 0.005 0.000 2.412 80 I HA 0.287 4.457 4.170 -0.000 0.000 0.279 80 I C 0.929 176.953 176.117 -0.155 0.000 1.063 80 I CA -0.291 60.989 61.300 -0.034 0.000 1.193 80 I CB 1.027 38.924 38.000 -0.172 0.000 1.370 80 I HN 0.235 nan 8.210 nan 0.000 0.479 81 H N 2.255 121.291 119.070 -0.055 0.000 2.317 81 H HA -0.000 4.556 4.556 -0.000 0.000 0.304 81 H C 0.379 175.520 175.328 -0.311 0.000 1.067 81 H CA 1.127 57.115 56.048 -0.100 0.000 1.352 81 H CB 0.012 29.809 29.762 0.058 0.000 1.398 81 H HN 0.515 nan 8.280 nan 0.000 0.510 82 H N -0.415 118.263 119.070 -0.654 0.000 2.727 82 H HA 0.412 4.968 4.556 -0.000 0.000 0.330 82 H C -1.596 173.266 175.328 -0.777 0.000 0.986 82 H CA -1.249 54.243 56.048 -0.927 0.000 1.251 82 H CB 0.615 29.316 29.762 -1.768 0.000 1.493 82 H HN 0.145 nan 8.280 nan 0.000 0.515 83 I N 4.911 124.943 120.570 -0.897 0.000 2.436 83 I HA 0.540 4.709 4.170 -0.000 0.000 0.289 83 I C -1.315 174.355 176.117 -0.745 0.000 1.010 83 I CA -0.378 60.489 61.300 -0.721 0.000 1.098 83 I CB 0.911 38.634 38.000 -0.462 0.000 1.266 83 I HN 0.754 nan 8.210 nan 0.000 0.434 84 R N 5.764 125.889 120.500 -0.625 0.000 2.584 84 R HA 0.530 4.870 4.340 -0.000 0.000 0.276 84 R C -1.226 174.953 176.300 -0.202 0.000 1.046 84 R CA -0.900 54.968 56.100 -0.387 0.000 0.906 84 R CB 1.491 31.583 30.300 -0.347 0.000 1.215 84 R HN 0.750 nan 8.270 nan 0.000 0.449 85 R N 4.143 124.562 120.500 -0.135 0.000 2.410 85 R HA 0.272 4.612 4.340 -0.000 0.000 0.288 85 R C 0.344 176.612 176.300 -0.053 0.000 1.051 85 R CA -0.309 55.737 56.100 -0.090 0.000 1.021 85 R CB 0.682 30.936 30.300 -0.078 0.000 1.032 85 R HN 0.554 nan 8.270 nan 0.000 0.481 86 I N 0.827 121.370 120.570 -0.045 0.000 3.904 86 I HA 0.055 4.225 4.170 -0.000 0.000 0.235 86 I C 0.616 176.707 176.117 -0.044 0.000 1.062 86 I CA 0.402 61.684 61.300 -0.029 0.000 1.574 86 I CB -1.145 36.843 38.000 -0.021 0.000 1.503 86 I HN 0.522 nan 8.210 nan 0.000 0.463 87 S N 3.195 118.854 115.700 -0.068 0.000 2.507 87 S HA 0.076 4.546 4.470 -0.000 0.000 0.299 87 S C 0.172 174.729 174.600 -0.071 0.000 1.214 87 S CA 0.006 58.146 58.200 -0.101 0.000 1.137 87 S CB -0.488 62.605 63.200 -0.178 0.000 1.009 87 S HN 0.139 nan 8.310 nan 0.000 0.512 88 K N 4.645 125.014 120.400 -0.051 0.000 2.288 88 K HA 0.402 4.722 4.320 -0.000 0.000 0.234 88 K C -1.837 174.747 176.600 -0.026 0.000 1.037 88 K CA -2.195 54.072 56.287 -0.035 0.000 0.914 88 K CB 0.255 32.740 32.500 -0.025 0.000 1.197 88 K HN 0.178 nan 8.250 nan 0.000 0.471 89 P HA -0.097 nan 4.420 nan 0.000 0.216 89 P C 1.101 178.400 177.300 -0.002 0.000 1.153 89 P CA 1.094 64.188 63.100 -0.011 0.000 0.844 89 P CB 0.068 31.760 31.700 -0.014 0.000 0.787 90 G N -0.918 107.880 108.800 -0.003 0.000 2.403 90 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 90 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 90 G C 0.894 175.800 174.900 0.009 0.000 1.154 90 G CA 0.127 45.229 45.100 0.002 0.000 0.784 90 G HN 0.178 nan 8.290 nan 0.000 0.538 91 R N 0.570 121.073 120.500 0.005 0.000 2.407 91 R HA 0.277 4.617 4.340 -0.000 0.000 0.298 91 R C -0.465 175.837 176.300 0.002 0.000 1.166 91 R CA -0.711 55.396 56.100 0.011 0.000 1.006 91 R CB 0.481 30.785 30.300 0.006 0.000 1.145 91 R HN -0.007 nan 8.270 nan 0.000 0.538 92 R N 1.928 122.447 120.500 0.031 0.000 2.539 92 R HA 0.278 4.618 4.340 -0.000 0.000 0.275 92 R C -0.551 175.726 176.300 -0.038 0.000 1.077 92 R CA -0.269 55.831 56.100 -0.001 0.000 1.097 92 R CB 1.440 31.861 30.300 0.202 0.000 1.018 92 R HN 0.256 nan 8.270 nan 0.000 0.483 93 V N 4.130 123.885 119.914 -0.265 0.000 2.531 93 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 93 V C -1.165 174.664 176.094 -0.442 0.000 1.034 93 V CA -0.771 61.414 62.300 -0.191 0.000 0.865 93 V CB 1.592 33.343 31.823 -0.120 0.000 0.995 93 V HN 0.618 nan 8.190 nan 0.000 0.424 94 Y N 3.404 123.712 120.300 0.012 0.000 2.681 94 Y HA 0.468 5.018 4.550 -0.000 0.000 0.347 94 Y C 0.233 176.142 175.900 0.014 0.000 1.029 94 Y CA -0.949 57.159 58.100 0.013 0.000 1.279 94 Y CB 1.857 40.321 38.460 0.008 0.000 1.096 94 Y HN 0.588 nan 8.280 nan 0.000 0.580 95 V N -0.105 119.863 119.914 0.091 0.000 2.637 95 V HA 0.496 4.616 4.120 -0.000 0.000 0.296 95 V C 0.987 177.128 176.094 0.079 0.000 1.046 95 V CA 0.514 62.855 62.300 0.070 0.000 1.066 95 V CB 0.969 32.815 31.823 0.039 0.000 0.968 95 V HN 0.776 nan 8.190 nan 0.000 0.483 96 G N 2.169 111.006 108.800 0.063 0.000 2.679 96 G HA2 0.122 4.082 3.960 -0.000 0.000 0.214 96 G HA3 0.122 4.082 3.960 -0.000 0.000 0.214 96 G C 0.947 175.874 174.900 0.045 0.000 1.315 96 G CA 1.578 46.710 45.100 0.053 0.000 0.836 96 G HN 1.293 nan 8.290 nan 0.000 0.580 97 V N -0.742 119.193 119.914 0.035 0.000 4.311 97 V HA 0.126 4.246 4.120 -0.000 0.000 0.154 97 V C 1.848 177.957 176.094 0.025 0.000 1.381 97 V CA 1.191 63.509 62.300 0.030 0.000 1.066 97 V CB -0.388 31.451 31.823 0.027 0.000 1.129 97 V HN 0.553 nan 8.190 nan 0.000 0.612 98 K N 0.548 120.961 120.400 0.022 0.000 2.555 98 K HA 0.079 4.399 4.320 -0.000 0.000 0.193 98 K C 1.018 177.629 176.600 0.019 0.000 1.032 98 K CA 1.700 57.998 56.287 0.018 0.000 1.004 98 K CB -0.047 32.462 32.500 0.015 0.000 0.804 98 K HN 0.631 nan 8.250 nan 0.000 0.496 99 E N 1.007 121.221 120.200 0.023 0.000 2.474 99 E HA 0.164 4.513 4.350 -0.000 0.000 0.195 99 E C 0.011 176.626 176.600 0.024 0.000 1.039 99 E CA -0.335 56.079 56.400 0.024 0.000 0.881 99 E CB 0.217 29.934 29.700 0.029 0.000 0.970 99 E HN 0.278 nan 8.360 nan 0.000 0.486 100 I N 2.968 123.553 120.570 0.024 0.000 2.872 100 I HA -0.010 4.160 4.170 -0.000 0.000 0.291 100 I C -1.882 174.249 176.117 0.023 0.000 1.216 100 I CA -1.475 59.840 61.300 0.025 0.000 1.424 100 I CB 0.022 38.038 38.000 0.026 0.000 1.351 100 I HN -0.157 nan 8.210 nan 0.000 0.592 101 P HA 0.283 nan 4.420 nan 0.000 0.277 101 P C -1.105 176.210 177.300 0.024 0.000 1.271 101 P CA -0.517 62.599 63.100 0.026 0.000 0.795 101 P CB 0.564 32.287 31.700 0.037 0.000 1.101 102 R N -0.285 120.225 120.500 0.015 0.000 2.748 102 R HA 0.298 4.638 4.340 -0.000 0.000 0.283 102 R C -1.056 175.239 176.300 -0.008 0.000 1.507 102 R CA -0.460 55.642 56.100 0.004 0.000 1.666 102 R CB -0.612 29.681 30.300 -0.011 0.000 1.237 102 R HN 0.066 nan 8.270 nan 0.000 0.633 103 V N 2.243 122.171 119.914 0.024 0.000 2.703 103 V HA -0.198 3.921 4.120 -0.000 0.000 0.300 103 V C 1.254 177.284 176.094 -0.107 0.000 1.063 103 V CA 0.621 62.939 62.300 0.029 0.000 1.240 103 V CB -0.327 31.583 31.823 0.145 0.000 0.845 103 V HN 0.772 nan 8.190 nan 0.000 0.476 104 R N 3.223 123.547 120.500 -0.293 0.000 3.627 104 R HA -0.275 4.065 4.340 -0.000 0.000 0.281 104 R C 1.198 177.333 176.300 -0.275 0.000 1.140 104 R CA 1.389 57.189 56.100 -0.501 0.000 0.761 104 R CB -1.618 28.220 30.300 -0.772 0.000 1.181 104 R HN 1.013 nan 8.270 nan 0.000 0.472 105 R N -4.325 116.075 120.500 -0.167 0.000 3.902 105 R HA -0.228 4.112 4.340 -0.000 0.000 0.445 105 R C 1.062 177.317 176.300 -0.074 0.000 0.709 105 R CA 3.071 59.106 56.100 -0.107 0.000 1.607 105 R CB -1.734 28.496 30.300 -0.117 0.000 2.233 105 R HN 1.012 nan 8.270 nan 0.000 0.430 106 G N -2.328 106.425 108.800 -0.078 0.000 3.953 106 G HA2 0.011 3.971 3.960 -0.000 0.000 0.175 106 G HA3 0.011 3.971 3.960 -0.000 0.000 0.175 106 G C 0.593 175.483 174.900 -0.017 0.000 0.875 106 G CA 0.084 45.162 45.100 -0.036 0.000 0.908 106 G HN 0.122 nan 8.290 nan 0.000 0.367 107 L N 1.795 122.990 121.223 -0.046 0.000 2.633 107 L HA 0.342 4.681 4.340 -0.000 0.000 0.235 107 L C 1.369 178.300 176.870 0.101 0.000 1.163 107 L CA 0.765 55.606 54.840 0.001 0.000 0.859 107 L CB -0.520 41.513 42.059 -0.043 0.000 0.973 107 L HN 0.312 nan 8.230 nan 0.000 0.451 108 G N -0.181 108.672 108.800 0.088 0.000 2.537 108 G HA2 0.643 4.603 3.960 -0.000 0.000 0.308 108 G HA3 0.643 4.603 3.960 -0.000 0.000 0.308 108 G C -1.461 173.565 174.900 0.210 0.000 1.237 108 G CA -0.422 44.823 45.100 0.241 0.000 0.968 108 G HN -0.056 nan 8.290 nan 0.000 0.481 109 I N -0.263 120.467 120.570 0.266 0.000 2.646 109 I HA 0.724 4.894 4.170 -0.000 0.000 0.299 109 I C -0.377 175.817 176.117 0.128 0.000 1.036 109 I CA -1.405 60.005 61.300 0.184 0.000 1.074 109 I CB 2.225 40.360 38.000 0.225 0.000 1.258 109 I HN 0.584 nan 8.210 nan 0.000 0.430 110 A N 8.441 131.312 122.820 0.086 0.000 2.508 110 A HA 0.557 4.877 4.320 -0.000 0.000 0.336 110 A C -0.462 177.139 177.584 0.029 0.000 1.360 110 A CA -0.543 51.526 52.037 0.054 0.000 0.841 110 A CB -0.168 18.863 19.000 0.051 0.000 1.136 110 A HN 0.625 nan 8.150 nan 0.000 0.489 111 I N 2.759 123.331 120.570 0.003 0.000 2.588 111 I HA 0.378 4.548 4.170 -0.000 0.000 0.283 111 I C -0.188 175.921 176.117 -0.014 0.000 1.119 111 I CA 0.029 61.319 61.300 -0.017 0.000 1.419 111 I CB 0.656 38.620 38.000 -0.061 0.000 1.394 111 I HN 0.648 nan 8.210 nan 0.000 0.562 112 L N 2.406 123.629 121.223 -0.000 0.000 2.653 112 L HA 0.558 4.897 4.340 -0.000 0.000 0.257 112 L C -0.673 176.227 176.870 0.050 0.000 0.969 112 L CA -0.617 54.234 54.840 0.019 0.000 0.869 112 L CB 1.677 43.745 42.059 0.015 0.000 1.439 112 L HN 0.302 nan 8.230 nan 0.000 0.414 113 S N 0.435 116.189 115.700 0.090 0.000 2.584 113 S HA 0.850 5.320 4.470 -0.000 0.000 0.273 113 S C -0.039 174.619 174.600 0.097 0.000 1.311 113 S CA 0.117 58.397 58.200 0.133 0.000 1.034 113 S CB 1.097 64.415 63.200 0.198 0.000 0.939 113 S HN 1.016 nan 8.310 nan 0.000 0.513 114 T N -1.908 112.703 114.554 0.094 0.000 2.843 114 T HA 0.386 4.736 4.350 -0.000 0.000 0.302 114 T C 0.789 175.530 174.700 0.069 0.000 1.232 114 T CA -0.565 61.581 62.100 0.077 0.000 1.009 114 T CB 1.223 70.128 68.868 0.061 0.000 1.254 114 T HN 0.284 nan 8.240 nan 0.000 0.504 115 S N -0.084 115.651 115.700 0.057 0.000 2.493 115 S HA -0.060 4.410 4.470 -0.000 0.000 0.243 115 S C 0.817 175.443 174.600 0.044 0.000 0.991 115 S CA 0.782 59.010 58.200 0.046 0.000 0.957 115 S CB -0.576 62.646 63.200 0.036 0.000 0.756 115 S HN 0.545 nan 8.310 nan 0.000 0.521 116 K N 1.790 122.218 120.400 0.047 0.000 2.981 116 K HA 0.333 4.653 4.320 -0.000 0.000 0.213 116 K C 0.885 177.515 176.600 0.050 0.000 1.154 116 K CA 0.345 56.658 56.287 0.043 0.000 1.111 116 K CB -0.091 32.431 32.500 0.037 0.000 0.975 116 K HN 0.416 nan 8.250 nan 0.000 0.462 117 G N 0.417 109.254 108.800 0.062 0.000 2.749 117 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 117 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 117 G C -0.212 174.734 174.900 0.076 0.000 1.364 117 G CA -0.625 44.520 45.100 0.076 0.000 0.888 117 G HN 0.095 nan 8.290 nan 0.000 0.566 118 V N 1.812 121.767 119.914 0.068 0.000 2.425 118 V HA 0.343 4.463 4.120 -0.000 0.000 0.276 118 V C 1.380 177.484 176.094 0.017 0.000 1.017 118 V CA 0.588 62.905 62.300 0.028 0.000 1.062 118 V CB -0.267 31.522 31.823 -0.057 0.000 0.997 118 V HN 0.620 nan 8.190 nan 0.000 0.476 119 L N 4.253 125.490 121.223 0.024 0.000 2.755 119 L HA 0.805 5.145 4.340 -0.000 0.000 0.243 119 L C 0.498 177.381 176.870 0.022 0.000 1.579 119 L CA -0.591 54.264 54.840 0.025 0.000 1.669 119 L CB 1.861 43.940 42.059 0.033 0.000 2.294 119 L HN 0.670 nan 8.230 nan 0.000 0.588 120 T N -4.514 110.058 114.554 0.031 0.000 2.816 120 T HA 0.219 4.569 4.350 -0.000 0.000 0.299 120 T C -0.160 174.563 174.700 0.038 0.000 1.230 120 T CA -0.341 61.782 62.100 0.037 0.000 1.007 120 T CB 1.610 70.509 68.868 0.051 0.000 1.289 120 T HN 0.612 nan 8.240 nan 0.000 0.508 121 D N 1.585 122.011 120.400 0.043 0.000 2.205 121 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 121 D C 1.940 178.260 176.300 0.034 0.000 1.002 121 D CA 1.729 55.752 54.000 0.038 0.000 0.848 121 D CB -0.434 40.391 40.800 0.043 0.000 0.975 121 D HN 0.666 nan 8.370 nan 0.000 0.449 122 R N 0.611 121.133 120.500 0.036 0.000 2.115 122 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 122 R C 2.552 178.868 176.300 0.028 0.000 1.133 122 R CA 1.873 57.990 56.100 0.030 0.000 0.935 122 R CB -0.587 29.731 30.300 0.031 0.000 0.853 122 R HN 0.410 nan 8.270 nan 0.000 0.433 123 E N 0.362 120.580 120.200 0.030 0.000 2.160 123 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 123 E C 1.997 178.614 176.600 0.028 0.000 0.991 123 E CA 1.182 57.599 56.400 0.028 0.000 0.810 123 E CB -0.113 29.605 29.700 0.030 0.000 0.742 123 E HN 0.432 nan 8.360 nan 0.000 0.466 124 A N 1.469 124.307 122.820 0.030 0.000 1.840 124 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 124 A C 2.032 179.633 177.584 0.027 0.000 1.198 124 A CA 0.957 53.013 52.037 0.030 0.000 0.608 124 A CB -0.309 18.710 19.000 0.032 0.000 0.839 124 A HN 0.030 nan 8.150 nan 0.000 0.443 125 R N -0.343 120.173 120.500 0.026 0.000 2.249 125 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 125 R C 2.145 178.457 176.300 0.020 0.000 1.121 125 R CA 1.465 57.578 56.100 0.022 0.000 0.997 125 R CB -0.217 30.095 30.300 0.021 0.000 0.867 125 R HN 0.606 nan 8.270 nan 0.000 0.465 126 K N 0.620 121.033 120.400 0.021 0.000 1.975 126 K HA -0.053 4.267 4.320 -0.000 0.000 0.210 126 K C 1.727 178.338 176.600 0.019 0.000 1.041 126 K CA 0.757 57.055 56.287 0.019 0.000 0.942 126 K CB 0.077 32.589 32.500 0.020 0.000 0.729 126 K HN 0.010 nan 8.250 nan 0.000 0.439 127 L N 0.880 122.115 121.223 0.021 0.000 2.549 127 L HA -0.011 4.329 4.340 -0.000 0.000 0.230 127 L C 0.822 177.705 176.870 0.021 0.000 1.162 127 L CA 1.717 56.569 54.840 0.021 0.000 0.834 127 L CB -1.309 40.764 42.059 0.024 0.000 0.947 127 L HN 0.742 nan 8.230 nan 0.000 0.452 128 G N 0.687 109.499 108.800 0.021 0.000 2.326 128 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.286 128 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.286 128 G C 0.067 174.981 174.900 0.024 0.000 1.096 128 G CA 0.379 45.492 45.100 0.021 0.000 1.003 128 G HN 0.368 nan 8.290 nan 0.000 0.503 129 V N -2.681 117.250 119.914 0.028 0.000 3.156 129 V HA 1.117 5.237 4.120 -0.000 0.000 0.310 129 V C 0.584 176.701 176.094 0.038 0.000 1.234 129 V CA -0.218 62.102 62.300 0.033 0.000 1.065 129 V CB 1.837 33.681 31.823 0.036 0.000 1.088 129 V HN 1.849 nan 8.190 nan 0.000 0.451 130 G N -2.115 106.714 108.800 0.047 0.000 2.608 130 G HA2 0.935 4.895 3.960 -0.000 0.000 0.291 130 G HA3 0.935 4.895 3.960 -0.000 0.000 0.291 130 G C -0.458 174.488 174.900 0.077 0.000 1.425 130 G CA 0.144 45.278 45.100 0.056 0.000 0.787 130 G HN 2.050 nan 8.290 nan 0.000 0.484 131 G N -1.330 107.524 108.800 0.090 0.000 2.344 131 G HA2 0.420 4.380 3.960 -0.000 0.000 0.282 131 G HA3 0.420 4.380 3.960 -0.000 0.000 0.282 131 G C -1.048 173.890 174.900 0.063 0.000 1.281 131 G CA -0.265 44.917 45.100 0.138 0.000 0.877 131 G HN 0.778 nan 8.290 nan 0.000 0.494 132 E N 0.107 120.300 120.200 -0.013 0.000 2.606 132 E HA 0.037 4.387 4.350 -0.000 0.000 0.248 132 E C 0.296 176.815 176.600 -0.135 0.000 1.005 132 E CA -0.226 55.992 56.400 -0.303 0.000 0.946 132 E CB 0.228 29.735 29.700 -0.322 0.000 0.928 132 E HN 0.451 nan 8.360 nan 0.000 0.494 133 L N 7.895 129.031 121.223 -0.145 0.000 2.451 133 L HA -0.030 4.310 4.340 -0.000 0.000 0.272 133 L C 1.075 177.906 176.870 -0.065 0.000 1.258 133 L CA -0.636 54.163 54.840 -0.067 0.000 1.132 133 L CB -0.069 41.961 42.059 -0.050 0.000 1.361 133 L HN 0.761 nan 8.230 nan 0.000 0.438 134 I N 2.260 122.808 120.570 -0.037 0.000 2.109 134 I HA -0.301 3.869 4.170 -0.000 0.000 0.233 134 I C 1.133 177.224 176.117 -0.044 0.000 1.005 134 I CA 1.482 62.769 61.300 -0.022 0.000 1.294 134 I CB -1.399 36.597 38.000 -0.006 0.000 1.005 134 I HN 0.778 nan 8.210 nan 0.000 0.392 135 C N -0.883 118.388 119.300 -0.049 0.000 3.275 135 C HA 0.600 5.060 4.460 -0.000 0.000 0.340 135 C C -0.624 174.337 174.990 -0.049 0.000 1.366 135 C CA -1.079 57.901 59.018 -0.062 0.000 1.227 135 C CB 1.257 28.935 27.740 -0.104 0.000 1.512 135 C HN 0.625 nan 8.230 nan 0.000 0.461 136 E N 1.386 121.561 120.200 -0.041 0.000 2.212 136 E HA 0.848 5.198 4.350 -0.000 0.000 0.270 136 E C -1.025 175.531 176.600 -0.073 0.000 0.956 136 E CA -0.754 55.660 56.400 0.023 0.000 0.825 136 E CB 1.964 31.752 29.700 0.146 0.000 1.167 136 E HN 0.803 nan 8.360 nan 0.000 0.400 137 V N 2.047 121.965 119.914 0.007 0.000 3.049 137 V HA 0.625 4.745 4.120 -0.000 0.000 0.309 137 V C -0.826 175.369 176.094 0.168 0.000 1.148 137 V CA -0.730 61.460 62.300 -0.184 0.000 0.990 137 V CB 1.362 32.900 31.823 -0.475 0.000 1.039 137 V HN 0.989 nan 8.190 nan 0.000 0.430 138 W N 0.000 121.270 121.300 -0.051 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.489 57.345 0.239 0.000 1.226 138 W CB 0.000 29.573 29.460 0.188 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535