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 3ge4_1_E DATA FIRST_RESID 6 DATA SEQUENCE SMHATRNDLP SNTKTTMIAL LNENLAATID LALITKQAHW NLKGPQFIAV DATA SEQUENCE HEMLDGFRAE LDDHVDTIAE RAVQIGGTAY GTTQVVVKES RLKPYPTDIY DATA SEQUENCE AVHDHLVALI ERYGDVANLV RKSIKDADDA GDDDTADIFT AASRSLDKAL DATA SEQUENCE WFLEAHVQES N 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.636 174.600 0.060 0.000 1.055 6 S CA 0.000 58.246 58.200 0.077 0.000 1.107 6 S CB 0.000 63.296 63.200 0.160 0.000 0.593 7 M N 2.106 121.693 119.600 -0.023 0.000 2.578 7 M HA 0.627 5.100 4.480 -0.011 0.000 0.321 7 M C -0.893 175.309 176.300 -0.164 0.000 1.182 7 M CA 0.048 55.339 55.300 -0.015 0.000 0.965 7 M CB 1.102 33.693 32.600 -0.016 0.000 1.694 7 M HN 0.347 nan 8.290 nan 0.000 0.461 8 H N -0.495 118.574 119.070 -0.002 0.000 2.768 8 H HA 0.687 5.236 4.556 -0.011 0.000 0.371 8 H C -0.471 174.854 175.328 -0.005 0.000 1.151 8 H CA -0.583 55.462 56.048 -0.005 0.000 1.165 8 H CB 1.697 31.452 29.762 -0.012 0.000 1.722 8 H HN 0.853 nan 8.280 nan 0.000 0.543 9 A N 1.731 124.608 122.820 0.096 0.000 2.425 9 A HA 0.486 4.799 4.320 -0.011 0.000 0.249 9 A C 0.152 177.767 177.584 0.053 0.000 1.084 9 A CA 0.323 52.391 52.037 0.051 0.000 0.781 9 A CB 0.188 19.207 19.000 0.032 0.000 1.019 9 A HN 0.592 nan 8.150 nan 0.000 0.490 10 T N 0.620 115.193 114.554 0.032 0.000 2.916 10 T HA 0.397 4.740 4.350 -0.011 0.000 0.305 10 T C 0.833 175.540 174.700 0.012 0.000 1.119 10 T CA -0.686 61.427 62.100 0.021 0.000 1.008 10 T CB 1.052 69.931 68.868 0.017 0.000 1.129 10 T HN 0.632 nan 8.240 nan 0.000 0.480 11 R N 1.679 122.184 120.500 0.007 0.000 2.235 11 R HA 0.030 4.364 4.340 -0.011 0.000 0.213 11 R C 0.863 177.164 176.300 0.001 0.000 1.059 11 R CA 0.056 56.158 56.100 0.003 0.000 0.997 11 R CB -0.210 30.091 30.300 0.001 0.000 0.884 11 R HN 0.535 nan 8.270 nan 0.000 0.462 12 N N 2.834 121.534 118.700 0.000 0.000 2.365 12 N HA -0.118 4.615 4.740 -0.011 0.000 0.265 12 N C -0.123 175.387 175.510 -0.000 0.000 1.288 12 N CA 0.552 53.601 53.050 -0.002 0.000 0.869 12 N CB 0.725 39.210 38.487 -0.004 0.000 1.071 12 N HN 0.149 nan 8.380 nan 0.000 0.480 13 D N 3.704 124.103 120.400 -0.001 0.000 2.358 13 D HA 0.021 4.654 4.640 -0.011 0.000 0.224 13 D C 0.841 177.141 176.300 0.000 0.000 1.123 13 D CA -0.332 53.668 54.000 -0.000 0.000 0.833 13 D CB -0.357 40.443 40.800 -0.000 0.000 0.946 13 D HN 0.380 nan 8.370 nan 0.000 0.505 14 L N 0.951 122.174 121.223 -0.001 0.000 2.615 14 L HA 0.057 4.391 4.340 -0.011 0.000 0.284 14 L C -1.827 175.045 176.870 0.003 0.000 1.237 14 L CA -0.808 54.032 54.840 0.000 0.000 0.905 14 L CB 0.397 42.456 42.059 -0.001 0.000 1.149 14 L HN -0.116 nan 8.230 nan 0.000 0.499 15 P HA -0.058 nan 4.420 nan 0.000 0.265 15 P C 0.494 177.798 177.300 0.007 0.000 1.187 15 P CA 0.223 63.326 63.100 0.005 0.000 0.766 15 P CB 0.775 32.478 31.700 0.005 0.000 0.820 16 S N 3.014 118.718 115.700 0.007 0.000 2.372 16 S HA -0.239 4.224 4.470 -0.011 0.000 0.227 16 S C 1.663 176.269 174.600 0.011 0.000 1.044 16 S CA 2.002 60.207 58.200 0.008 0.000 1.050 16 S CB -0.721 62.483 63.200 0.006 0.000 0.901 16 S HN 0.425 nan 8.310 nan 0.000 0.447 17 N N 0.528 119.234 118.700 0.010 0.000 2.223 17 N HA -0.038 4.695 4.740 -0.011 0.000 0.185 17 N C 1.746 177.265 175.510 0.015 0.000 1.016 17 N CA 1.700 54.757 53.050 0.011 0.000 0.863 17 N CB -1.045 37.448 38.487 0.009 0.000 0.983 17 N HN 0.472 nan 8.380 nan 0.000 0.429 18 T N 0.944 115.507 114.554 0.014 0.000 2.857 18 T HA 0.002 4.345 4.350 -0.011 0.000 0.266 18 T C 1.790 176.502 174.700 0.020 0.000 1.048 18 T CA 0.827 62.938 62.100 0.017 0.000 1.139 18 T CB 0.064 68.940 68.868 0.013 0.000 0.874 18 T HN 0.259 nan 8.240 nan 0.000 0.455 19 K N 0.804 121.214 120.400 0.017 0.000 2.044 19 K HA -0.119 4.194 4.320 -0.011 0.000 0.210 19 K C 2.576 179.194 176.600 0.029 0.000 1.049 19 K CA 1.697 57.996 56.287 0.020 0.000 0.927 19 K CB -0.462 32.049 32.500 0.018 0.000 0.713 19 K HN 0.250 nan 8.250 nan 0.000 0.443 20 T N 0.672 115.242 114.554 0.027 0.000 2.652 20 T HA -0.142 4.201 4.350 -0.011 0.000 0.267 20 T C 1.966 176.688 174.700 0.037 0.000 1.039 20 T CA 2.001 64.120 62.100 0.032 0.000 1.153 20 T CB -0.462 68.420 68.868 0.024 0.000 0.863 20 T HN 0.312 nan 8.240 nan 0.000 0.428 21 T N 2.331 116.905 114.554 0.034 0.000 2.777 21 T HA -0.004 4.339 4.350 -0.011 0.000 0.266 21 T C 2.028 176.761 174.700 0.055 0.000 1.040 21 T CA 0.883 63.005 62.100 0.038 0.000 1.141 21 T CB -0.218 68.668 68.868 0.031 0.000 0.868 21 T HN 0.158 nan 8.240 nan 0.000 0.444 22 M N 0.622 120.255 119.600 0.056 0.000 2.175 22 M HA 0.128 4.601 4.480 -0.011 0.000 0.264 22 M C 2.308 178.655 176.300 0.079 0.000 1.063 22 M CA 1.096 56.439 55.300 0.072 0.000 1.119 22 M CB -1.159 31.467 32.600 0.044 0.000 1.377 22 M HN 0.272 nan 8.290 nan 0.000 0.415 23 I N 0.252 120.861 120.570 0.065 0.000 2.163 23 I HA -0.281 3.882 4.170 -0.011 0.000 0.243 23 I C 2.602 178.781 176.117 0.102 0.000 1.085 23 I CA 1.312 62.660 61.300 0.079 0.000 1.347 23 I CB -0.612 37.434 38.000 0.078 0.000 1.044 23 I HN 0.215 nan 8.210 nan 0.000 0.408 24 A N 0.604 123.475 122.820 0.085 0.000 1.877 24 A HA -0.228 4.086 4.320 -0.011 0.000 0.216 24 A C 2.251 179.883 177.584 0.081 0.000 1.186 24 A CA 1.634 53.714 52.037 0.072 0.000 0.620 24 A CB -0.856 18.170 19.000 0.044 0.000 0.822 24 A HN 0.370 nan 8.150 nan 0.000 0.443 25 L N -0.337 120.945 121.223 0.098 0.000 2.046 25 L HA -0.092 4.242 4.340 -0.011 0.000 0.208 25 L C 2.324 179.318 176.870 0.208 0.000 1.077 25 L CA 1.630 56.542 54.840 0.120 0.000 0.747 25 L CB -0.590 41.564 42.059 0.160 0.000 0.896 25 L HN 0.407 nan 8.230 nan 0.000 0.432 26 L N -0.527 120.848 121.223 0.253 0.000 2.046 26 L HA -0.218 4.115 4.340 -0.011 0.000 0.208 26 L C 2.332 179.313 176.870 0.185 0.000 1.077 26 L CA 1.277 56.280 54.840 0.272 0.000 0.747 26 L CB -0.733 41.403 42.059 0.127 0.000 0.896 26 L HN 0.363 nan 8.230 nan 0.000 0.432 27 N N -0.322 118.466 118.700 0.147 0.000 2.244 27 N HA -0.216 4.517 4.740 -0.011 0.000 0.183 27 N C 1.754 177.320 175.510 0.093 0.000 1.016 27 N CA 1.104 54.237 53.050 0.139 0.000 0.866 27 N CB -0.014 38.587 38.487 0.191 0.000 0.980 27 N HN 0.457 nan 8.380 nan 0.000 0.430 28 E N 1.052 121.293 120.200 0.067 0.000 2.047 28 E HA -0.098 4.245 4.350 -0.011 0.000 0.191 28 E C 1.405 178.011 176.600 0.010 0.000 0.987 28 E CA 0.845 57.258 56.400 0.021 0.000 0.799 28 E CB 0.069 29.765 29.700 -0.005 0.000 0.752 28 E HN 0.317 nan 8.360 nan 0.000 0.449 29 N N 0.622 119.337 118.700 0.024 0.000 2.244 29 N HA -0.145 4.588 4.740 -0.011 0.000 0.183 29 N C 2.014 177.555 175.510 0.052 0.000 1.016 29 N CA 0.632 53.688 53.050 0.010 0.000 0.866 29 N CB -0.106 38.401 38.487 0.033 0.000 0.980 29 N HN 0.178 nan 8.380 nan 0.000 0.430 30 L N 1.641 122.916 121.223 0.087 0.000 2.046 30 L HA -0.063 4.270 4.340 -0.011 0.000 0.208 30 L C 2.274 179.169 176.870 0.043 0.000 1.077 30 L CA 1.445 56.328 54.840 0.072 0.000 0.747 30 L CB -0.803 41.307 42.059 0.085 0.000 0.896 30 L HN 0.045 nan 8.230 nan 0.000 0.432 31 A N -0.524 122.320 122.820 0.040 0.000 1.902 31 A HA -0.118 4.195 4.320 -0.011 0.000 0.217 31 A C 2.451 180.034 177.584 -0.002 0.000 1.181 31 A CA 1.908 53.960 52.037 0.024 0.000 0.623 31 A CB -1.193 17.819 19.000 0.021 0.000 0.818 31 A HN 0.572 nan 8.150 nan 0.000 0.443 32 A N -0.355 122.455 122.820 -0.017 0.000 1.902 32 A HA -0.095 4.218 4.320 -0.011 0.000 0.217 32 A C 2.437 179.981 177.584 -0.066 0.000 1.181 32 A CA 2.554 54.563 52.037 -0.047 0.000 0.623 32 A CB -1.309 17.651 19.000 -0.066 0.000 0.818 32 A HN 0.739 nan 8.150 nan 0.000 0.443 33 T N -1.859 112.666 114.554 -0.048 0.000 2.942 33 T HA 0.050 4.393 4.350 -0.011 0.000 0.265 33 T C 1.832 176.503 174.700 -0.049 0.000 1.062 33 T CA 1.176 63.239 62.100 -0.060 0.000 1.139 33 T CB -0.480 68.378 68.868 -0.015 0.000 0.883 33 T HN 0.314 nan 8.240 nan 0.000 0.468 34 I N 1.875 122.433 120.570 -0.021 0.000 2.179 34 I HA -0.123 4.040 4.170 -0.011 0.000 0.242 34 I C 2.648 178.747 176.117 -0.030 0.000 1.088 34 I CA 1.681 62.972 61.300 -0.015 0.000 1.357 34 I CB -0.429 37.575 38.000 0.007 0.000 1.051 34 I HN 0.203 nan 8.210 nan 0.000 0.409 35 D N 0.937 121.318 120.400 -0.031 0.000 2.104 35 D HA -0.209 4.424 4.640 -0.011 0.000 0.194 35 D C 2.030 178.287 176.300 -0.071 0.000 0.994 35 D CA 1.241 55.221 54.000 -0.033 0.000 0.830 35 D CB -0.073 40.714 40.800 -0.021 0.000 0.959 35 D HN 0.114 nan 8.370 nan 0.000 0.452 36 L N 0.266 121.421 121.223 -0.114 0.000 2.083 36 L HA -0.008 4.325 4.340 -0.011 0.000 0.209 36 L C 2.168 178.943 176.870 -0.157 0.000 1.083 36 L CA 1.861 56.586 54.840 -0.192 0.000 0.752 36 L CB -0.836 41.021 42.059 -0.337 0.000 0.899 36 L HN 0.061 nan 8.230 nan 0.000 0.433 37 A N -0.797 121.956 122.820 -0.112 0.000 1.877 37 A HA -0.195 4.118 4.320 -0.011 0.000 0.216 37 A C 2.137 179.656 177.584 -0.109 0.000 1.186 37 A CA 2.003 53.990 52.037 -0.084 0.000 0.620 37 A CB -0.879 18.089 19.000 -0.054 0.000 0.822 37 A HN 0.390 nan 8.150 nan 0.000 0.443 38 L N -0.315 120.855 121.223 -0.088 0.000 2.046 38 L HA -0.141 4.192 4.340 -0.011 0.000 0.208 38 L C 2.386 179.153 176.870 -0.171 0.000 1.077 38 L CA 1.496 56.281 54.840 -0.091 0.000 0.747 38 L CB -0.564 41.484 42.059 -0.019 0.000 0.896 38 L HN 0.395 nan 8.230 nan 0.000 0.432 39 I N -1.272 119.184 120.570 -0.190 0.000 2.286 39 I HA -0.320 3.843 4.170 -0.011 0.000 0.248 39 I C 2.250 178.112 176.117 -0.425 0.000 1.115 39 I CA 1.468 62.551 61.300 -0.363 0.000 1.392 39 I CB -0.487 37.338 38.000 -0.292 0.000 1.065 39 I HN 0.275 nan 8.210 nan 0.000 0.418 40 T N 0.401 114.815 114.554 -0.233 0.000 2.746 40 T HA -0.139 4.204 4.350 -0.011 0.000 0.267 40 T C 1.978 176.473 174.700 -0.341 0.000 1.039 40 T CA 1.009 63.018 62.100 -0.151 0.000 1.142 40 T CB -0.062 68.827 68.868 0.035 0.000 0.866 40 T HN 0.168 nan 8.240 nan 0.000 0.444 41 K N 0.939 121.048 120.400 -0.486 0.000 2.097 41 K HA -0.042 4.272 4.320 -0.011 0.000 0.205 41 K C 2.445 178.372 176.600 -1.122 0.000 1.050 41 K CA 1.017 56.750 56.287 -0.923 0.000 0.938 41 K CB -0.357 31.516 32.500 -1.044 0.000 0.718 41 K HN 0.298 nan 8.250 nan 0.000 0.442 42 Q N 0.996 120.420 119.800 -0.627 0.000 2.061 42 Q HA -0.123 4.210 4.340 -0.011 0.000 0.204 42 Q C 1.806 177.723 176.000 -0.138 0.000 0.984 42 Q CA 2.177 57.857 55.803 -0.205 0.000 0.846 42 Q CB -0.312 28.365 28.738 -0.102 0.000 0.902 42 Q HN 0.259 nan 8.270 nan 0.000 0.421 43 A N -0.681 121.960 122.820 -0.299 0.000 1.873 43 A HA -0.194 4.119 4.320 -0.011 0.000 0.215 43 A C 2.001 179.381 177.584 -0.340 0.000 1.186 43 A CA 1.688 53.520 52.037 -0.342 0.000 0.616 43 A CB -1.154 17.720 19.000 -0.209 0.000 0.823 43 A HN 0.735 nan 8.150 nan 0.000 0.442 44 H N -1.555 117.270 119.070 -0.409 0.000 2.321 44 H HA -0.231 4.315 4.556 -0.017 0.000 0.295 44 H C 1.783 177.122 175.328 0.018 0.000 1.102 44 H CA 2.598 58.439 56.048 -0.344 0.000 1.266 44 H CB -0.224 29.178 29.762 -0.600 0.000 1.363 44 H HN 0.620 nan 8.280 nan 0.000 0.492 45 W N 0.424 121.742 121.300 0.030 0.000 2.418 45 W HA 0.027 4.708 4.660 0.036 0.000 0.292 45 W C 1.397 177.974 176.519 0.096 0.000 1.213 45 W CA 0.647 58.029 57.345 0.061 0.000 1.283 45 W CB -0.501 29.024 29.460 0.108 0.000 1.119 45 W HN 0.374 nan 8.180 nan 0.000 0.542 46 N N 0.561 119.426 118.700 0.275 0.000 2.236 46 N HA 0.056 4.789 4.740 -0.011 0.000 0.196 46 N C 0.688 176.360 175.510 0.270 0.000 1.114 46 N CA 0.038 53.271 53.050 0.304 0.000 0.859 46 N CB 0.518 39.212 38.487 0.346 0.000 0.982 46 N HN 0.134 nan 8.380 nan 0.000 0.493 47 L N -0.400 120.875 121.223 0.086 0.000 2.426 47 L HA 0.382 4.715 4.340 -0.011 0.000 0.271 47 L C -0.481 176.607 176.870 0.363 0.000 1.169 47 L CA -0.006 54.936 54.840 0.170 0.000 0.836 47 L CB 0.469 42.528 42.059 -0.001 0.000 1.112 47 L HN -0.219 nan 8.230 nan 0.000 0.465 48 K N 2.797 123.394 120.400 0.329 0.000 2.525 48 K HA 0.836 5.149 4.320 -0.011 0.000 0.254 48 K C -0.500 176.217 176.600 0.194 0.000 0.934 48 K CA -0.460 55.952 56.287 0.210 0.000 0.802 48 K CB 2.220 34.801 32.500 0.136 0.000 1.295 48 K HN 1.086 nan 8.250 nan 0.000 0.433 49 G N 1.487 110.374 108.800 0.145 0.000 2.361 49 G HA2 -0.032 3.921 3.960 -0.011 0.000 0.331 49 G HA3 -0.032 3.921 3.960 -0.011 0.000 0.331 49 G C -2.546 172.431 174.900 0.128 0.000 1.324 49 G CA -1.001 44.172 45.100 0.121 0.000 0.984 49 G HN 0.326 nan 8.290 nan 0.000 0.586 50 P HA -0.091 nan 4.420 nan 0.000 0.217 50 P C 1.129 178.487 177.300 0.097 0.000 1.148 50 P CA 1.375 64.525 63.100 0.082 0.000 0.828 50 P CB 0.066 31.803 31.700 0.060 0.000 0.783 51 Q N -1.927 117.935 119.800 0.102 0.000 2.247 51 Q HA 0.113 4.447 4.340 -0.011 0.000 0.205 51 Q C 1.376 177.416 176.000 0.066 0.000 0.896 51 Q CA -0.376 55.472 55.803 0.075 0.000 0.950 51 Q CB -0.624 28.149 28.738 0.060 0.000 1.054 51 Q HN 0.134 nan 8.270 nan 0.000 0.482 52 F N 1.426 121.373 119.950 -0.006 0.000 2.032 52 F HA -0.347 4.170 4.527 -0.016 0.000 0.297 52 F C 1.681 177.469 175.800 -0.020 0.000 1.125 52 F CA 1.821 59.806 58.000 -0.025 0.000 1.202 52 F CB -0.173 38.796 39.000 -0.051 0.000 0.958 52 F HN 0.238 nan 8.300 nan 0.000 0.491 53 I N 0.591 121.059 120.570 -0.169 0.000 2.353 53 I HA -0.052 4.111 4.170 -0.011 0.000 0.248 53 I C 2.350 178.335 176.117 -0.220 0.000 1.119 53 I CA 1.568 62.683 61.300 -0.308 0.000 1.417 53 I CB -1.092 36.918 38.000 0.017 0.000 1.078 53 I HN 0.254 nan 8.210 nan 0.000 0.421 54 A N -0.464 122.277 122.820 -0.132 0.000 1.898 54 A HA -0.110 4.203 4.320 -0.011 0.000 0.216 54 A C 2.328 179.810 177.584 -0.171 0.000 1.181 54 A CA 1.985 53.956 52.037 -0.110 0.000 0.620 54 A CB -1.092 17.875 19.000 -0.055 0.000 0.819 54 A HN 0.288 nan 8.150 nan 0.000 0.442 55 V N -0.593 119.194 119.914 -0.211 0.000 2.453 55 V HA -0.229 3.885 4.120 -0.011 0.000 0.247 55 V C 2.413 178.335 176.094 -0.287 0.000 1.048 55 V CA 2.311 64.443 62.300 -0.280 0.000 1.049 55 V CB -1.063 30.590 31.823 -0.282 0.000 0.672 55 V HN 0.832 nan 8.190 nan 0.000 0.457 56 H N 0.943 119.732 119.070 -0.467 0.000 2.289 56 H HA -0.195 4.352 4.556 -0.015 0.000 0.296 56 H C 2.299 177.530 175.328 -0.161 0.000 1.091 56 H CA 2.449 58.230 56.048 -0.445 0.000 1.274 56 H CB 0.014 29.203 29.762 -0.955 0.000 1.364 56 H HN 0.512 nan 8.280 nan 0.000 0.490 57 E N -0.229 119.873 120.200 -0.164 0.000 2.072 57 E HA -0.191 4.153 4.350 -0.011 0.000 0.191 57 E C 2.387 178.843 176.600 -0.240 0.000 0.985 57 E CA 1.018 57.324 56.400 -0.157 0.000 0.801 57 E CB -0.154 29.498 29.700 -0.080 0.000 0.750 57 E HN 0.545 nan 8.360 nan 0.000 0.452 58 M N 0.877 120.301 119.600 -0.293 0.000 2.108 58 M HA -0.208 4.265 4.480 -0.011 0.000 0.261 58 M C 2.011 177.858 176.300 -0.756 0.000 1.066 58 M CA 1.501 56.535 55.300 -0.444 0.000 1.107 58 M CB -0.006 32.320 32.600 -0.457 0.000 1.356 58 M HN 0.100 nan 8.290 nan 0.000 0.406 59 L N -0.307 120.524 121.223 -0.652 0.000 2.141 59 L HA -0.209 4.125 4.340 -0.011 0.000 0.209 59 L C 1.837 178.442 176.870 -0.442 0.000 1.094 59 L CA 0.855 55.333 54.840 -0.605 0.000 0.763 59 L CB -0.851 40.985 42.059 -0.371 0.000 0.908 59 L HN 0.268 nan 8.230 nan 0.000 0.437 60 D N 0.189 120.308 120.400 -0.468 0.000 2.178 60 D HA -0.120 4.513 4.640 -0.011 0.000 0.202 60 D C 2.138 178.308 176.300 -0.216 0.000 0.974 60 D CA 1.344 55.088 54.000 -0.427 0.000 0.841 60 D CB -0.178 40.374 40.800 -0.414 0.000 0.953 60 D HN 0.299 nan 8.370 nan 0.000 0.478 61 G N 0.066 108.760 108.800 -0.176 0.000 2.418 61 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.217 61 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.217 61 G C 1.361 176.334 174.900 0.122 0.000 1.158 61 G CA 0.242 45.324 45.100 -0.032 0.000 0.771 61 G HN 0.146 nan 8.290 nan 0.000 0.545 62 F N 1.252 121.165 119.950 -0.062 0.000 2.095 62 F HA -0.013 4.506 4.527 -0.013 0.000 0.298 62 F C 2.658 178.452 175.800 -0.011 0.000 1.104 62 F CA 1.145 59.138 58.000 -0.011 0.000 1.232 62 F CB -1.020 37.989 39.000 0.014 0.000 0.987 62 F HN 0.104 nan 8.300 nan 0.000 0.475 63 R N 1.025 121.594 120.500 0.115 0.000 2.081 63 R HA -0.098 4.236 4.340 -0.011 0.000 0.235 63 R C 2.162 178.456 176.300 -0.009 0.000 1.131 63 R CA 1.651 57.752 56.100 0.002 0.000 0.960 63 R CB -1.055 29.166 30.300 -0.131 0.000 0.856 63 R HN 0.164 nan 8.270 nan 0.000 0.436 64 A N 0.533 123.341 122.820 -0.019 0.000 1.902 64 A HA -0.148 4.166 4.320 -0.011 0.000 0.217 64 A C 1.999 179.566 177.584 -0.027 0.000 1.181 64 A CA 1.683 53.702 52.037 -0.030 0.000 0.623 64 A CB -0.463 18.517 19.000 -0.034 0.000 0.818 64 A HN 0.547 nan 8.150 nan 0.000 0.443 65 E N -0.161 120.046 120.200 0.012 0.000 2.072 65 E HA -0.114 4.229 4.350 -0.011 0.000 0.191 65 E C 1.975 178.579 176.600 0.006 0.000 0.985 65 E CA 1.010 57.405 56.400 -0.008 0.000 0.801 65 E CB -0.302 29.446 29.700 0.079 0.000 0.750 65 E HN 0.617 nan 8.360 nan 0.000 0.452 66 L N 1.382 122.648 121.223 0.072 0.000 2.042 66 L HA -0.230 4.104 4.340 -0.011 0.000 0.210 66 L C 2.050 178.931 176.870 0.017 0.000 1.076 66 L CA 1.014 55.898 54.840 0.073 0.000 0.749 66 L CB -0.417 41.658 42.059 0.027 0.000 0.893 66 L HN 0.073 nan 8.230 nan 0.000 0.432 67 D N -0.031 120.357 120.400 -0.020 0.000 2.123 67 D HA -0.184 4.449 4.640 -0.011 0.000 0.196 67 D C 1.808 178.071 176.300 -0.062 0.000 0.992 67 D CA 1.234 55.214 54.000 -0.034 0.000 0.833 67 D CB -0.213 40.563 40.800 -0.039 0.000 0.954 67 D HN 0.299 nan 8.370 nan 0.000 0.455 68 D N -0.402 119.920 120.400 -0.130 0.000 2.144 68 D HA -0.110 4.523 4.640 -0.011 0.000 0.200 68 D C 1.973 178.144 176.300 -0.215 0.000 0.978 68 D CA 0.842 54.721 54.000 -0.201 0.000 0.833 68 D CB -0.238 40.384 40.800 -0.296 0.000 0.961 68 D HN 0.393 nan 8.370 nan 0.000 0.470 69 H N 0.034 119.097 119.070 -0.011 0.000 2.395 69 H HA 0.023 4.572 4.556 -0.012 0.000 0.299 69 H C 2.388 177.715 175.328 -0.001 0.000 1.070 69 H CA 0.349 56.394 56.048 -0.005 0.000 1.356 69 H CB -0.293 29.470 29.762 0.002 0.000 1.401 69 H HN 0.004 nan 8.280 nan 0.000 0.524 70 V N 1.486 121.455 119.914 0.091 0.000 2.287 70 V HA -0.247 3.866 4.120 -0.011 0.000 0.248 70 V C 2.096 178.206 176.094 0.026 0.000 1.053 70 V CA 2.064 64.394 62.300 0.051 0.000 1.027 70 V CB -0.311 31.526 31.823 0.023 0.000 0.646 70 V HN 0.330 nan 8.190 nan 0.000 0.447 71 D N -0.310 120.091 120.400 0.000 0.000 2.097 71 D HA -0.127 4.507 4.640 -0.011 0.000 0.195 71 D C 2.326 178.617 176.300 -0.015 0.000 0.989 71 D CA 1.874 55.865 54.000 -0.015 0.000 0.827 71 D CB -0.400 40.380 40.800 -0.033 0.000 0.966 71 D HN 0.406 nan 8.370 nan 0.000 0.456 72 T N 0.863 115.411 114.554 -0.009 0.000 2.746 72 T HA -0.073 4.271 4.350 -0.011 0.000 0.267 72 T C 2.227 176.912 174.700 -0.025 0.000 1.039 72 T CA 0.592 62.684 62.100 -0.013 0.000 1.142 72 T CB -0.124 68.751 68.868 0.011 0.000 0.866 72 T HN 0.144 nan 8.240 nan 0.000 0.444 73 I N 1.137 121.709 120.570 0.003 0.000 2.202 73 I HA -0.136 4.028 4.170 -0.011 0.000 0.242 73 I C 2.927 179.042 176.117 -0.004 0.000 1.091 73 I CA 1.048 62.345 61.300 -0.006 0.000 1.368 73 I CB -0.468 37.585 38.000 0.088 0.000 1.058 73 I HN 0.183 nan 8.210 nan 0.000 0.410 74 A N 0.492 123.317 122.820 0.008 0.000 1.883 74 A HA -0.243 4.070 4.320 -0.011 0.000 0.217 74 A C 2.195 179.763 177.584 -0.026 0.000 1.186 74 A CA 1.842 53.877 52.037 -0.003 0.000 0.624 74 A CB -0.645 18.350 19.000 -0.007 0.000 0.822 74 A HN 0.464 nan 8.150 nan 0.000 0.444 75 E N -1.165 119.016 120.200 -0.032 0.000 2.150 75 E HA -0.181 4.163 4.350 -0.011 0.000 0.193 75 E C 2.240 178.813 176.600 -0.045 0.000 0.985 75 E CA 0.944 57.319 56.400 -0.041 0.000 0.814 75 E CB -0.104 29.572 29.700 -0.040 0.000 0.752 75 E HN 0.443 nan 8.360 nan 0.000 0.466 76 R N 1.465 121.933 120.500 -0.053 0.000 2.081 76 R HA -0.092 4.241 4.340 -0.011 0.000 0.235 76 R C 2.015 178.287 176.300 -0.047 0.000 1.131 76 R CA 1.631 57.691 56.100 -0.067 0.000 0.960 76 R CB -0.716 29.514 30.300 -0.116 0.000 0.856 76 R HN 0.140 nan 8.270 nan 0.000 0.436 77 A N -0.406 122.396 122.820 -0.031 0.000 1.940 77 A HA -0.109 4.204 4.320 -0.011 0.000 0.219 77 A C 2.297 179.873 177.584 -0.013 0.000 1.176 77 A CA 1.858 53.891 52.037 -0.006 0.000 0.631 77 A CB -0.624 18.385 19.000 0.016 0.000 0.814 77 A HN 0.191 nan 8.150 nan 0.000 0.446 78 V N -0.404 119.491 119.914 -0.031 0.000 2.379 78 V HA -0.266 3.848 4.120 -0.011 0.000 0.245 78 V C 2.547 178.625 176.094 -0.026 0.000 1.044 78 V CA 2.018 64.296 62.300 -0.037 0.000 1.036 78 V CB -0.921 30.867 31.823 -0.059 0.000 0.664 78 V HN 0.629 nan 8.190 nan 0.000 0.453 79 Q N 0.226 120.008 119.800 -0.030 0.000 2.135 79 Q HA -0.157 4.176 4.340 -0.011 0.000 0.204 79 Q C 1.927 177.919 176.000 -0.014 0.000 0.981 79 Q CA 2.047 57.835 55.803 -0.026 0.000 0.856 79 Q CB -0.281 28.437 28.738 -0.032 0.000 0.902 79 Q HN 0.863 nan 8.270 nan 0.000 0.425 80 I N -4.270 116.294 120.570 -0.010 0.000 3.806 80 I HA 0.389 4.553 4.170 -0.011 0.000 0.321 80 I C 0.744 176.870 176.117 0.015 0.000 1.315 80 I CA 0.490 61.790 61.300 -0.000 0.000 1.148 80 I CB -0.005 37.993 38.000 -0.004 0.000 1.028 80 I HN 0.194 nan 8.210 nan 0.000 0.415 81 G N 0.667 109.481 108.800 0.022 0.000 2.159 81 G HA2 -0.166 3.787 3.960 -0.011 0.000 0.227 81 G HA3 -0.166 3.787 3.960 -0.011 0.000 0.227 81 G C 0.374 175.313 174.900 0.065 0.000 0.986 81 G CA -0.299 44.831 45.100 0.050 0.000 0.651 81 G HN 0.827 nan 8.290 nan 0.000 0.523 82 G N -1.195 107.632 108.800 0.044 0.000 2.642 82 G HA2 0.682 4.635 3.960 -0.011 0.000 0.291 82 G HA3 0.682 4.635 3.960 -0.011 0.000 0.291 82 G C -0.380 174.523 174.900 0.005 0.000 1.345 82 G CA 0.316 45.445 45.100 0.048 0.000 1.043 82 G HN 0.555 nan 8.290 nan 0.000 0.528 83 T N 0.208 114.732 114.554 -0.049 0.000 2.823 83 T HA 0.606 4.949 4.350 -0.011 0.000 0.279 83 T C 0.128 174.605 174.700 -0.371 0.000 0.998 83 T CA -0.039 61.901 62.100 -0.267 0.000 0.994 83 T CB 1.515 70.113 68.868 -0.450 0.000 0.960 83 T HN 0.792 nan 8.240 nan 0.000 0.448 84 A N 2.882 125.500 122.820 -0.337 0.000 2.289 84 A HA 0.635 4.948 4.320 -0.011 0.000 0.298 84 A C -1.204 176.173 177.584 -0.344 0.000 1.208 84 A CA -0.444 51.462 52.037 -0.218 0.000 0.845 84 A CB 0.021 18.960 19.000 -0.101 0.000 1.125 84 A HN 0.844 nan 8.150 nan 0.000 0.517 85 Y N 1.445 121.756 120.300 0.019 0.000 2.402 85 Y HA 0.503 5.045 4.550 -0.013 0.000 0.332 85 Y C 1.144 177.053 175.900 0.015 0.000 0.960 85 Y CA 0.033 58.143 58.100 0.017 0.000 1.228 85 Y CB 1.937 40.407 38.460 0.018 0.000 1.120 85 Y HN 0.734 nan 8.280 nan 0.000 0.491 86 G N 1.120 109.987 108.800 0.113 0.000 4.299 86 G HA2 0.071 4.024 3.960 -0.011 0.000 0.290 86 G HA3 0.071 4.024 3.960 -0.011 0.000 0.290 86 G C 0.072 175.008 174.900 0.060 0.000 1.019 86 G CA -0.348 44.796 45.100 0.073 0.000 0.790 86 G HN 0.532 nan 8.290 nan 0.000 0.452 87 T N -2.127 112.472 114.554 0.074 0.000 2.828 87 T HA 0.327 4.671 4.350 -0.011 0.000 0.290 87 T C 1.998 176.730 174.700 0.052 0.000 1.019 87 T CA 0.741 62.876 62.100 0.058 0.000 1.031 87 T CB 1.245 70.151 68.868 0.063 0.000 1.001 87 T HN 0.182 nan 8.240 nan 0.000 0.531 88 T N -0.562 114.018 114.554 0.044 0.000 2.759 88 T HA -0.216 4.127 4.350 -0.011 0.000 0.269 88 T C 1.791 176.514 174.700 0.038 0.000 1.042 88 T CA 1.376 63.500 62.100 0.041 0.000 1.140 88 T CB -0.583 68.309 68.868 0.040 0.000 0.864 88 T HN 0.614 nan 8.240 nan 0.000 0.455 89 Q N 0.653 120.476 119.800 0.039 0.000 2.119 89 Q HA 0.121 4.454 4.340 -0.011 0.000 0.201 89 Q C 2.572 178.589 176.000 0.029 0.000 0.972 89 Q CA 0.972 56.794 55.803 0.032 0.000 0.847 89 Q CB -0.611 28.146 28.738 0.032 0.000 0.903 89 Q HN 0.463 nan 8.270 nan 0.000 0.433 90 V N -0.473 119.466 119.914 0.042 0.000 2.307 90 V HA -0.204 3.910 4.120 -0.011 0.000 0.245 90 V C 2.057 178.167 176.094 0.028 0.000 1.045 90 V CA 1.379 63.700 62.300 0.036 0.000 1.024 90 V CB -0.475 31.396 31.823 0.080 0.000 0.651 90 V HN 0.177 nan 8.190 nan 0.000 0.449 91 V N -0.515 119.422 119.914 0.037 0.000 2.343 91 V HA -0.208 3.905 4.120 -0.011 0.000 0.247 91 V C 2.442 178.548 176.094 0.020 0.000 1.051 91 V CA 1.979 64.296 62.300 0.029 0.000 1.036 91 V CB -0.359 31.482 31.823 0.030 0.000 0.654 91 V HN 0.438 nan 8.190 nan 0.000 0.451 92 V N 0.298 120.226 119.914 0.022 0.000 2.759 92 V HA -0.196 3.917 4.120 -0.011 0.000 0.256 92 V C 2.632 178.734 176.094 0.012 0.000 1.080 92 V CA 2.524 64.836 62.300 0.020 0.000 1.101 92 V CB -0.230 31.608 31.823 0.025 0.000 0.698 92 V HN 0.672 nan 8.190 nan 0.000 0.477 93 K N -1.125 119.279 120.400 0.006 0.000 2.202 93 K HA 0.064 4.377 4.320 -0.011 0.000 0.201 93 K C 1.822 178.417 176.600 -0.009 0.000 1.051 93 K CA 0.997 57.282 56.287 -0.003 0.000 0.977 93 K CB -0.222 32.272 32.500 -0.010 0.000 0.792 93 K HN 0.551 nan 8.250 nan 0.000 0.469 94 E N 0.338 120.533 120.200 -0.008 0.000 2.415 94 E HA 0.072 4.415 4.350 -0.011 0.000 0.197 94 E C 0.320 176.914 176.600 -0.009 0.000 1.007 94 E CA 0.136 56.529 56.400 -0.012 0.000 0.890 94 E CB 0.448 30.140 29.700 -0.013 0.000 0.891 94 E HN 0.374 nan 8.360 nan 0.000 0.496 95 S N 0.812 116.510 115.700 -0.004 0.000 2.528 95 S HA 0.162 4.626 4.470 -0.011 0.000 0.277 95 S C 0.828 175.422 174.600 -0.009 0.000 1.297 95 S CA -0.355 57.840 58.200 -0.008 0.000 1.052 95 S CB 0.669 63.867 63.200 -0.004 0.000 0.917 95 S HN 0.035 nan 8.310 nan 0.000 0.492 96 R N 3.120 123.611 120.500 -0.015 0.000 2.334 96 R HA 0.275 4.608 4.340 -0.011 0.000 0.216 96 R C -0.133 176.162 176.300 -0.007 0.000 0.905 96 R CA -0.113 55.979 56.100 -0.013 0.000 1.064 96 R CB -0.055 30.233 30.300 -0.019 0.000 1.046 96 R HN 0.555 nan 8.270 nan 0.000 0.508 97 L N 2.153 123.372 121.223 -0.006 0.000 2.453 97 L HA 0.053 4.387 4.340 -0.011 0.000 0.272 97 L C 0.323 177.207 176.870 0.024 0.000 1.182 97 L CA 0.186 55.030 54.840 0.007 0.000 0.858 97 L CB 0.310 42.373 42.059 0.006 0.000 1.120 97 L HN -0.063 nan 8.230 nan 0.000 0.474 98 K N 3.865 124.282 120.400 0.029 0.000 2.436 98 K HA 0.118 4.432 4.320 -0.011 0.000 0.275 98 K C -2.198 174.435 176.600 0.055 0.000 0.999 98 K CA -1.404 54.900 56.287 0.029 0.000 0.980 98 K CB -0.012 32.497 32.500 0.016 0.000 0.919 98 K HN 0.296 nan 8.250 nan 0.000 0.484 99 P HA -0.148 nan 4.420 nan 0.000 0.262 99 P C -1.076 176.282 177.300 0.097 0.000 1.182 99 P CA 0.302 63.447 63.100 0.075 0.000 0.761 99 P CB 0.187 31.916 31.700 0.048 0.000 0.795 100 Y N 6.440 126.752 120.300 0.019 0.000 2.377 100 Y HA 0.201 4.742 4.550 -0.016 0.000 0.330 100 Y C -1.578 174.329 175.900 0.013 0.000 1.108 100 Y CA -1.926 56.187 58.100 0.021 0.000 1.308 100 Y CB 0.066 38.551 38.460 0.042 0.000 1.216 100 Y HN 0.369 nan 8.280 nan 0.000 0.518 101 P HA 0.045 nan 4.420 nan 0.000 0.271 101 P C -0.030 177.204 177.300 -0.110 0.000 1.216 101 P CA -0.073 62.889 63.100 -0.230 0.000 0.771 101 P CB 0.924 32.419 31.700 -0.341 0.000 0.864 102 T N -2.608 111.936 114.554 -0.017 0.000 3.145 102 T HA 0.068 4.412 4.350 -0.011 0.000 0.255 102 T C 0.355 175.024 174.700 -0.052 0.000 1.039 102 T CA -0.141 61.987 62.100 0.046 0.000 0.928 102 T CB -0.494 68.438 68.868 0.106 0.000 1.029 102 T HN 0.399 nan 8.240 nan 0.000 0.554 103 D N 1.505 121.814 120.400 -0.152 0.000 2.623 103 D HA 0.199 4.832 4.640 -0.011 0.000 0.252 103 D C 0.391 176.467 176.300 -0.374 0.000 1.294 103 D CA -0.696 53.210 54.000 -0.157 0.000 0.824 103 D CB -0.521 40.286 40.800 0.012 0.000 1.070 103 D HN 0.715 nan 8.370 nan 0.000 0.487 104 I N -3.607 116.577 120.570 -0.644 0.000 2.648 104 I HA 0.610 4.774 4.170 -0.011 0.000 0.304 104 I C -0.511 175.063 176.117 -0.905 0.000 1.009 104 I CA -1.055 59.858 61.300 -0.645 0.000 1.114 104 I CB 1.658 39.304 38.000 -0.591 0.000 1.293 104 I HN -0.272 nan 8.210 nan 0.000 0.449 105 Y N 2.743 123.067 120.300 0.039 0.000 2.856 105 Y HA 0.461 5.000 4.550 -0.019 0.000 0.252 105 Y C 1.357 177.420 175.900 0.272 0.000 1.145 105 Y CA 0.244 58.493 58.100 0.248 0.000 1.204 105 Y CB -0.484 38.065 38.460 0.147 0.000 1.403 105 Y HN 0.715 nan 8.280 nan 0.000 0.462 106 A N 1.282 124.273 122.820 0.285 0.000 2.565 106 A HA 0.206 4.519 4.320 -0.011 0.000 0.237 106 A C 1.430 179.169 177.584 0.259 0.000 1.053 106 A CA 0.280 52.455 52.037 0.230 0.000 0.755 106 A CB 0.078 19.175 19.000 0.163 0.000 0.980 106 A HN 0.252 nan 8.150 nan 0.000 0.506 107 V N 2.816 122.877 119.914 0.244 0.000 2.282 107 V HA -0.295 3.818 4.120 -0.011 0.000 0.249 107 V C 2.388 178.582 176.094 0.168 0.000 1.057 107 V CA 2.467 64.893 62.300 0.209 0.000 1.032 107 V CB -1.159 30.747 31.823 0.138 0.000 0.645 107 V HN 1.079 nan 8.190 nan 0.000 0.447 108 H N -0.011 119.108 119.070 0.083 0.000 2.387 108 H HA -0.186 4.364 4.556 -0.011 0.000 0.299 108 H C 2.150 177.502 175.328 0.040 0.000 1.099 108 H CA 1.999 58.081 56.048 0.056 0.000 1.315 108 H CB 0.037 29.827 29.762 0.046 0.000 1.380 108 H HN 0.449 nan 8.280 nan 0.000 0.513 109 D N -0.335 120.084 120.400 0.032 0.000 2.117 109 D HA -0.129 4.504 4.640 -0.011 0.000 0.198 109 D C 2.226 178.427 176.300 -0.166 0.000 0.982 109 D CA 0.824 54.763 54.000 -0.101 0.000 0.828 109 D CB -0.417 40.301 40.800 -0.136 0.000 0.967 109 D HN 0.554 nan 8.370 nan 0.000 0.464 110 H N 0.398 119.467 119.070 -0.002 0.000 2.353 110 H HA -0.002 4.545 4.556 -0.014 0.000 0.300 110 H C 2.480 177.826 175.328 0.029 0.000 1.090 110 H CA 0.585 56.673 56.048 0.067 0.000 1.327 110 H CB -0.196 29.630 29.762 0.106 0.000 1.383 110 H HN 0.162 nan 8.280 nan 0.000 0.508 111 L N 0.012 121.263 121.223 0.047 0.000 2.012 111 L HA -0.174 4.159 4.340 -0.011 0.000 0.210 111 L C 2.722 179.558 176.870 -0.056 0.000 1.073 111 L CA 0.821 55.636 54.840 -0.042 0.000 0.748 111 L CB -0.430 41.558 42.059 -0.118 0.000 0.891 111 L HN 0.056 nan 8.230 nan 0.000 0.431 112 V N -0.123 119.695 119.914 -0.159 0.000 2.358 112 V HA -0.274 3.840 4.120 -0.011 0.000 0.246 112 V C 2.702 178.780 176.094 -0.027 0.000 1.047 112 V CA 1.802 64.028 62.300 -0.123 0.000 1.035 112 V CB -0.820 30.887 31.823 -0.193 0.000 0.658 112 V HN 0.484 nan 8.190 nan 0.000 0.452 113 A N -0.418 122.388 122.820 -0.023 0.000 1.898 113 A HA -0.115 4.198 4.320 -0.011 0.000 0.216 113 A C 2.207 179.929 177.584 0.230 0.000 1.181 113 A CA 1.611 53.655 52.037 0.012 0.000 0.620 113 A CB -0.471 18.391 19.000 -0.230 0.000 0.819 113 A HN 0.493 nan 8.150 nan 0.000 0.442 114 L N -0.654 120.746 121.223 0.295 0.000 2.056 114 L HA -0.131 4.203 4.340 -0.011 0.000 0.207 114 L C 2.433 179.465 176.870 0.270 0.000 1.078 114 L CA 1.055 56.095 54.840 0.333 0.000 0.749 114 L CB -0.456 41.739 42.059 0.227 0.000 0.901 114 L HN 0.355 nan 8.230 nan 0.000 0.433 115 I N -0.458 120.199 120.570 0.145 0.000 2.208 115 I HA -0.289 3.874 4.170 -0.011 0.000 0.245 115 I C 2.751 178.949 176.117 0.135 0.000 1.097 115 I CA 1.128 62.502 61.300 0.122 0.000 1.363 115 I CB -0.312 37.730 38.000 0.070 0.000 1.051 115 I HN 0.339 nan 8.210 nan 0.000 0.413 116 E N 1.196 121.464 120.200 0.113 0.000 2.051 116 E HA -0.216 4.127 4.350 -0.011 0.000 0.192 116 E C 2.324 178.984 176.600 0.100 0.000 0.991 116 E CA 1.383 57.835 56.400 0.086 0.000 0.799 116 E CB 0.059 29.793 29.700 0.057 0.000 0.748 116 E HN 0.341 nan 8.360 nan 0.000 0.449 117 R N -0.514 120.076 120.500 0.149 0.000 2.073 117 R HA -0.081 4.252 4.340 -0.011 0.000 0.229 117 R C 2.434 178.755 176.300 0.035 0.000 1.120 117 R CA 0.865 57.023 56.100 0.098 0.000 0.967 117 R CB -1.199 29.180 30.300 0.132 0.000 0.862 117 R HN 0.345 nan 8.270 nan 0.000 0.436 118 Y N 0.931 121.236 120.300 0.008 0.000 2.224 118 Y HA -0.150 4.392 4.550 -0.014 0.000 0.289 118 Y C 2.603 178.483 175.900 -0.034 0.000 1.146 118 Y CA 1.527 59.606 58.100 -0.034 0.000 1.182 118 Y CB -0.563 37.864 38.460 -0.056 0.000 0.983 118 Y HN 0.218 nan 8.280 nan 0.000 0.524 119 G N -0.423 108.455 108.800 0.130 0.000 2.418 119 G HA2 -0.243 3.710 3.960 -0.011 0.000 0.217 119 G HA3 -0.243 3.710 3.960 -0.011 0.000 0.217 119 G C 1.192 176.101 174.900 0.014 0.000 1.158 119 G CA 1.285 46.424 45.100 0.065 0.000 0.771 119 G HN 0.272 nan 8.290 nan 0.000 0.545 120 D N 0.284 120.686 120.400 0.004 0.000 2.104 120 D HA -0.100 4.533 4.640 -0.011 0.000 0.194 120 D C 2.784 179.047 176.300 -0.061 0.000 0.994 120 D CA 0.930 54.915 54.000 -0.026 0.000 0.830 120 D CB -0.539 40.249 40.800 -0.020 0.000 0.959 120 D HN 0.210 nan 8.370 nan 0.000 0.452 121 V N 1.228 121.086 119.914 -0.093 0.000 2.358 121 V HA -0.180 3.933 4.120 -0.011 0.000 0.246 121 V C 2.501 178.521 176.094 -0.123 0.000 1.047 121 V CA 1.596 63.815 62.300 -0.134 0.000 1.035 121 V CB -0.867 30.831 31.823 -0.209 0.000 0.658 121 V HN 0.178 nan 8.190 nan 0.000 0.452 122 A N 0.753 123.517 122.820 -0.093 0.000 1.892 122 A HA -0.264 4.049 4.320 -0.011 0.000 0.218 122 A C 2.065 179.604 177.584 -0.075 0.000 1.188 122 A CA 2.330 54.324 52.037 -0.071 0.000 0.631 122 A CB -0.672 18.316 19.000 -0.020 0.000 0.822 122 A HN 0.594 nan 8.150 nan 0.000 0.447 123 N N -0.528 118.135 118.700 -0.062 0.000 2.270 123 N HA -0.074 4.659 4.740 -0.011 0.000 0.181 123 N C 1.587 177.042 175.510 -0.092 0.000 1.016 123 N CA 1.285 54.297 53.050 -0.062 0.000 0.870 123 N CB -0.506 37.957 38.487 -0.040 0.000 0.979 123 N HN 0.459 nan 8.380 nan 0.000 0.431 124 L N 0.892 122.050 121.223 -0.109 0.000 1.994 124 L HA -0.061 4.272 4.340 -0.011 0.000 0.208 124 L C 1.908 178.645 176.870 -0.222 0.000 1.071 124 L CA 1.404 56.156 54.840 -0.146 0.000 0.745 124 L CB -0.628 41.349 42.059 -0.137 0.000 0.892 124 L HN -0.123 nan 8.230 nan 0.000 0.431 125 V N -0.046 119.733 119.914 -0.226 0.000 2.407 125 V HA -0.251 3.862 4.120 -0.011 0.000 0.248 125 V C 2.788 178.736 176.094 -0.243 0.000 1.055 125 V CA 2.045 64.161 62.300 -0.307 0.000 1.049 125 V CB -0.808 30.898 31.823 -0.194 0.000 0.662 125 V HN 0.502 nan 8.190 nan 0.000 0.455 126 R N 0.372 120.783 120.500 -0.147 0.000 2.081 126 R HA -0.196 4.137 4.340 -0.011 0.000 0.235 126 R C 2.448 178.688 176.300 -0.100 0.000 1.131 126 R CA 1.899 57.941 56.100 -0.096 0.000 0.960 126 R CB -0.253 30.008 30.300 -0.066 0.000 0.856 126 R HN 0.489 nan 8.270 nan 0.000 0.436 127 K N -0.272 120.056 120.400 -0.119 0.000 2.097 127 K HA -0.076 4.238 4.320 -0.011 0.000 0.206 127 K C 1.765 178.284 176.600 -0.134 0.000 1.049 127 K CA 1.748 57.972 56.287 -0.105 0.000 0.933 127 K CB 0.040 32.481 32.500 -0.099 0.000 0.717 127 K HN 0.093 nan 8.250 nan 0.000 0.442 128 S N 1.180 116.725 115.700 -0.258 0.000 2.419 128 S HA -0.083 4.380 4.470 -0.011 0.000 0.233 128 S C 1.793 176.325 174.600 -0.114 0.000 1.016 128 S CA 1.101 59.073 58.200 -0.381 0.000 0.974 128 S CB -0.247 62.334 63.200 -1.032 0.000 0.786 128 S HN 0.289 nan 8.310 nan 0.000 0.492 129 I N 2.107 122.662 120.570 -0.026 0.000 2.163 129 I HA -0.262 3.901 4.170 -0.011 0.000 0.243 129 I C 2.961 179.130 176.117 0.087 0.000 1.085 129 I CA 1.799 63.182 61.300 0.138 0.000 1.347 129 I CB -0.611 37.435 38.000 0.077 0.000 1.044 129 I HN 0.355 nan 8.210 nan 0.000 0.408 130 K N 0.208 120.623 120.400 0.025 0.000 2.103 130 K HA -0.178 4.136 4.320 -0.011 0.000 0.204 130 K C 1.682 178.296 176.600 0.023 0.000 1.052 130 K CA 1.881 58.179 56.287 0.017 0.000 0.945 130 K CB -1.007 31.490 32.500 -0.004 0.000 0.722 130 K HN 0.316 nan 8.250 nan 0.000 0.443 131 D N 0.364 120.774 120.400 0.015 0.000 2.123 131 D HA -0.065 4.568 4.640 -0.011 0.000 0.196 131 D C 2.186 178.522 176.300 0.061 0.000 0.992 131 D CA 1.637 55.651 54.000 0.024 0.000 0.833 131 D CB -0.278 40.523 40.800 0.001 0.000 0.954 131 D HN 0.497 nan 8.370 nan 0.000 0.455 132 A N 0.935 123.823 122.820 0.114 0.000 1.897 132 A HA -0.158 4.156 4.320 -0.011 0.000 0.215 132 A C 1.911 179.538 177.584 0.071 0.000 1.181 132 A CA 1.442 53.557 52.037 0.129 0.000 0.620 132 A CB -0.339 18.796 19.000 0.225 0.000 0.821 132 A HN 0.000 nan 8.150 nan 0.000 0.443 133 D N 0.346 120.784 120.400 0.062 0.000 2.104 133 D HA -0.142 4.492 4.640 -0.011 0.000 0.194 133 D C 1.338 177.653 176.300 0.026 0.000 0.994 133 D CA 1.498 55.520 54.000 0.036 0.000 0.830 133 D CB -0.361 40.457 40.800 0.030 0.000 0.959 133 D HN 0.348 nan 8.370 nan 0.000 0.452 134 D N 0.225 120.640 120.400 0.025 0.000 2.149 134 D HA -0.102 4.531 4.640 -0.011 0.000 0.198 134 D C 1.834 178.145 176.300 0.018 0.000 0.990 134 D CA 1.164 55.174 54.000 0.017 0.000 0.839 134 D CB -0.268 40.540 40.800 0.014 0.000 0.948 134 D HN 0.157 nan 8.370 nan 0.000 0.460 135 A N -0.453 122.382 122.820 0.025 0.000 2.168 135 A HA 0.328 4.641 4.320 -0.011 0.000 0.215 135 A C 1.753 179.348 177.584 0.019 0.000 1.152 135 A CA 1.380 53.431 52.037 0.024 0.000 0.716 135 A CB -0.176 18.844 19.000 0.033 0.000 0.794 135 A HN 0.300 nan 8.150 nan 0.000 0.465 136 G N -0.826 107.984 108.800 0.018 0.000 2.131 136 G HA2 -0.172 3.781 3.960 -0.011 0.000 0.201 136 G HA3 -0.172 3.781 3.960 -0.011 0.000 0.201 136 G C -0.247 174.658 174.900 0.009 0.000 1.000 136 G CA 0.267 45.374 45.100 0.012 0.000 0.680 136 G HN 0.554 nan 8.290 nan 0.000 0.514 137 D N 0.489 120.896 120.400 0.012 0.000 2.458 137 D HA 0.419 5.053 4.640 -0.011 0.000 0.258 137 D C 1.027 177.324 176.300 -0.006 0.000 1.134 137 D CA -0.584 53.416 54.000 0.000 0.000 0.915 137 D CB 0.392 41.193 40.800 0.001 0.000 1.028 137 D HN 0.081 nan 8.370 nan 0.000 0.508 138 D N 1.757 122.151 120.400 -0.009 0.000 2.144 138 D HA -0.131 4.502 4.640 -0.011 0.000 0.200 138 D C 0.935 177.217 176.300 -0.029 0.000 0.978 138 D CA 0.758 54.751 54.000 -0.011 0.000 0.833 138 D CB 0.454 41.250 40.800 -0.008 0.000 0.961 138 D HN 0.467 nan 8.370 nan 0.000 0.470 139 D N 0.192 120.567 120.400 -0.042 0.000 2.117 139 D HA -0.090 4.543 4.640 -0.011 0.000 0.197 139 D C 2.010 178.241 176.300 -0.115 0.000 0.987 139 D CA 1.044 55.005 54.000 -0.064 0.000 0.829 139 D CB -0.510 40.255 40.800 -0.060 0.000 0.961 139 D HN 0.120 nan 8.370 nan 0.000 0.460 140 T N 0.756 115.226 114.554 -0.140 0.000 2.746 140 T HA -0.118 4.225 4.350 -0.011 0.000 0.267 140 T C 2.020 176.546 174.700 -0.289 0.000 1.039 140 T CA 1.502 63.429 62.100 -0.287 0.000 1.142 140 T CB -0.325 68.408 68.868 -0.226 0.000 0.866 140 T HN 0.197 nan 8.240 nan 0.000 0.444 141 A N 1.459 124.241 122.820 -0.063 0.000 1.908 141 A HA -0.194 4.119 4.320 -0.011 0.000 0.218 141 A C 2.087 179.685 177.584 0.023 0.000 1.181 141 A CA 2.225 54.295 52.037 0.055 0.000 0.627 141 A CB -0.845 18.190 19.000 0.057 0.000 0.818 141 A HN 0.538 nan 8.150 nan 0.000 0.445 142 D N -0.615 119.766 120.400 -0.031 0.000 2.149 142 D HA -0.061 4.572 4.640 -0.011 0.000 0.201 142 D C 1.712 177.989 176.300 -0.038 0.000 0.972 142 D CA 1.028 55.015 54.000 -0.022 0.000 0.835 142 D CB -0.172 40.612 40.800 -0.026 0.000 0.966 142 D HN 0.492 nan 8.370 nan 0.000 0.476 143 I N -0.295 120.204 120.570 -0.119 0.000 2.226 143 I HA -0.238 3.925 4.170 -0.011 0.000 0.245 143 I C 1.570 177.638 176.117 -0.081 0.000 1.100 143 I CA 0.630 61.845 61.300 -0.142 0.000 1.374 143 I CB -0.224 37.609 38.000 -0.277 0.000 1.057 143 I HN 0.039 nan 8.210 nan 0.000 0.413 144 F N 0.794 120.723 119.950 -0.035 0.000 2.234 144 F HA -0.159 4.360 4.527 -0.012 0.000 0.299 144 F C 2.686 178.434 175.800 -0.087 0.000 1.087 144 F CA 1.203 59.163 58.000 -0.066 0.000 1.340 144 F CB -1.595 37.376 39.000 -0.049 0.000 1.031 144 F HN 0.019 nan 8.300 nan 0.000 0.500 145 T N -0.114 114.503 114.554 0.105 0.000 2.777 145 T HA -0.123 4.220 4.350 -0.011 0.000 0.266 145 T C 2.364 177.057 174.700 -0.011 0.000 1.040 145 T CA 1.300 63.421 62.100 0.036 0.000 1.141 145 T CB -0.642 68.243 68.868 0.027 0.000 0.868 145 T HN 0.253 nan 8.240 nan 0.000 0.444 146 A N 1.625 124.440 122.820 -0.009 0.000 1.883 146 A HA 0.085 4.398 4.320 -0.011 0.000 0.217 146 A C 2.655 180.108 177.584 -0.219 0.000 1.186 146 A CA 1.973 54.006 52.037 -0.006 0.000 0.624 146 A CB -1.193 17.875 19.000 0.114 0.000 0.822 146 A HN 0.508 nan 8.150 nan 0.000 0.444 147 A N -0.948 121.622 122.820 -0.416 0.000 1.902 147 A HA -0.121 4.192 4.320 -0.011 0.000 0.217 147 A C 2.503 179.863 177.584 -0.373 0.000 1.181 147 A CA 2.259 53.824 52.037 -0.787 0.000 0.623 147 A CB -1.001 17.771 19.000 -0.380 0.000 0.818 147 A HN 0.577 nan 8.150 nan 0.000 0.443 148 S N -0.835 114.762 115.700 -0.171 0.000 2.368 148 S HA -0.170 4.293 4.470 -0.011 0.000 0.225 148 S C 2.188 176.731 174.600 -0.095 0.000 1.030 148 S CA 1.411 59.545 58.200 -0.110 0.000 0.999 148 S CB -0.332 62.833 63.200 -0.059 0.000 0.844 148 S HN 0.603 nan 8.310 nan 0.000 0.459 149 R N 0.379 120.829 120.500 -0.083 0.000 2.081 149 R HA -0.041 4.292 4.340 -0.011 0.000 0.235 149 R C 2.784 179.051 176.300 -0.055 0.000 1.131 149 R CA 1.534 57.604 56.100 -0.050 0.000 0.960 149 R CB -0.642 29.644 30.300 -0.024 0.000 0.856 149 R HN 0.428 nan 8.270 nan 0.000 0.436 150 S N 0.663 116.317 115.700 -0.078 0.000 2.368 150 S HA -0.063 4.400 4.470 -0.011 0.000 0.224 150 S C 1.932 176.472 174.600 -0.101 0.000 1.029 150 S CA 0.951 59.121 58.200 -0.050 0.000 0.988 150 S CB -0.085 63.155 63.200 0.067 0.000 0.838 150 S HN 0.190 nan 8.310 nan 0.000 0.462 151 L N 1.001 122.158 121.223 -0.110 0.000 2.046 151 L HA -0.089 4.244 4.340 -0.011 0.000 0.208 151 L C 2.262 179.105 176.870 -0.045 0.000 1.077 151 L CA 1.433 56.226 54.840 -0.077 0.000 0.747 151 L CB -0.544 41.459 42.059 -0.094 0.000 0.896 151 L HN 0.233 nan 8.230 nan 0.000 0.432 152 D N -0.281 120.095 120.400 -0.039 0.000 2.178 152 D HA -0.172 4.461 4.640 -0.011 0.000 0.202 152 D C 2.121 178.451 176.300 0.048 0.000 0.974 152 D CA 0.946 54.949 54.000 0.005 0.000 0.841 152 D CB 0.036 40.832 40.800 -0.006 0.000 0.953 152 D HN 0.190 nan 8.370 nan 0.000 0.478 153 K N 0.402 120.802 120.400 -0.000 0.000 2.062 153 K HA -0.024 4.289 4.320 -0.011 0.000 0.205 153 K C 1.970 178.447 176.600 -0.204 0.000 1.051 153 K CA 1.051 57.355 56.287 0.027 0.000 0.941 153 K CB 0.019 32.468 32.500 -0.085 0.000 0.719 153 K HN 0.018 nan 8.250 nan 0.000 0.440 154 A N 1.369 123.954 122.820 -0.392 0.000 1.902 154 A HA -0.156 4.157 4.320 -0.011 0.000 0.217 154 A C 2.039 179.372 177.584 -0.420 0.000 1.181 154 A CA 1.335 52.901 52.037 -0.784 0.000 0.623 154 A CB -0.650 17.624 19.000 -1.211 0.000 0.818 154 A HN 0.390 nan 8.150 nan 0.000 0.443 155 L N -1.206 119.933 121.223 -0.140 0.000 2.042 155 L HA -0.168 4.166 4.340 -0.011 0.000 0.210 155 L C 2.206 179.169 176.870 0.154 0.000 1.076 155 L CA 2.506 57.358 54.840 0.020 0.000 0.749 155 L CB -0.781 41.334 42.059 0.094 0.000 0.893 155 L HN 0.687 nan 8.230 nan 0.000 0.432 156 W N -0.246 121.078 121.300 0.039 0.000 2.355 156 W HA -0.251 4.403 4.660 -0.010 0.000 0.309 156 W C 2.182 178.876 176.519 0.290 0.000 1.206 156 W CA 1.488 58.914 57.345 0.134 0.000 1.284 156 W CB -0.930 28.606 29.460 0.126 0.000 1.145 156 W HN 0.174 nan 8.180 nan 0.000 0.502 157 F N 0.791 120.547 119.950 -0.322 0.000 2.091 157 F HA -0.245 4.275 4.527 -0.013 0.000 0.299 157 F C 2.393 178.203 175.800 0.017 0.000 1.103 157 F CA 1.845 59.641 58.000 -0.340 0.000 1.228 157 F CB -1.454 37.541 39.000 -0.007 0.000 0.984 157 F HN -0.079 nan 8.300 nan 0.000 0.477 158 L N -0.523 120.862 121.223 0.269 0.000 2.005 158 L HA -0.203 4.130 4.340 -0.011 0.000 0.207 158 L C 2.343 179.327 176.870 0.190 0.000 1.072 158 L CA 1.578 56.532 54.840 0.190 0.000 0.744 158 L CB -0.826 41.265 42.059 0.053 0.000 0.895 158 L HN 0.083 nan 8.230 nan 0.000 0.433 159 E N 0.191 120.487 120.200 0.161 0.000 2.110 159 E HA -0.216 4.128 4.350 -0.011 0.000 0.193 159 E C 2.261 178.956 176.600 0.158 0.000 0.988 159 E CA 1.027 57.524 56.400 0.161 0.000 0.804 159 E CB -0.202 29.608 29.700 0.183 0.000 0.745 159 E HN 0.496 nan 8.360 nan 0.000 0.458 160 A N 0.796 123.691 122.820 0.125 0.000 2.076 160 A HA -0.222 4.091 4.320 -0.011 0.000 0.220 160 A C 1.499 179.050 177.584 -0.055 0.000 1.160 160 A CA 1.561 53.617 52.037 0.032 0.000 0.653 160 A CB -0.708 18.206 19.000 -0.143 0.000 0.801 160 A HN 0.270 nan 8.150 nan 0.000 0.455 161 H N -1.232 117.832 119.070 -0.012 0.000 2.462 161 H HA 0.028 4.579 4.556 -0.009 0.000 0.292 161 H C 1.799 177.159 175.328 0.054 0.000 1.049 161 H CA 1.750 57.798 56.048 -0.000 0.000 1.334 161 H CB 0.220 29.976 29.762 -0.011 0.000 1.404 161 H HN 0.476 nan 8.280 nan 0.000 0.544 162 V N -3.004 117.016 119.914 0.176 0.000 3.477 162 V HA 0.127 4.241 4.120 -0.011 0.000 0.297 162 V C 1.302 177.472 176.094 0.126 0.000 1.433 162 V CA 0.067 62.468 62.300 0.170 0.000 1.052 162 V CB 0.593 32.519 31.823 0.171 0.000 0.895 162 V HN 0.161 nan 8.190 nan 0.000 0.438 163 Q N 0.835 120.698 119.800 0.106 0.000 2.369 163 Q HA 0.157 4.490 4.340 -0.011 0.000 0.206 163 Q C 0.277 176.319 176.000 0.071 0.000 0.963 163 Q CA 0.893 56.751 55.803 0.092 0.000 0.894 163 Q CB 0.325 29.126 28.738 0.104 0.000 0.965 163 Q HN 0.675 nan 8.270 nan 0.000 0.475 164 E N -1.358 118.880 120.200 0.064 0.000 2.416 164 E HA 0.162 4.506 4.350 -0.011 0.000 0.273 164 E C -0.221 176.408 176.600 0.048 0.000 0.935 164 E CA -0.114 56.314 56.400 0.047 0.000 0.784 164 E CB 1.797 31.517 29.700 0.033 0.000 1.301 164 E HN -0.018 nan 8.360 nan 0.000 0.454 165 S N -0.230 115.491 115.700 0.035 0.000 2.540 165 S HA 0.093 4.556 4.470 -0.011 0.000 0.218 165 S C 0.556 175.168 174.600 0.020 0.000 0.977 165 S CA -0.209 58.008 58.200 0.028 0.000 0.918 165 S CB -0.136 63.072 63.200 0.015 0.000 0.806 165 S HN 0.526 nan 8.310 nan 0.000 0.496 166 N N 0.000 118.710 118.700 0.017 0.000 1.763 166 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 166 N CA 0.000 53.056 53.050 0.011 0.000 0.885 166 N CB 0.000 38.492 38.487 0.008 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667