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_B 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 0.000 174.638 174.600 0.063 0.000 1.055 6 S CA 0.000 58.246 58.200 0.077 0.000 1.107 6 S CB 0.000 63.292 63.200 0.154 0.000 0.593 7 M N 2.212 121.802 119.600 -0.017 0.000 2.528 7 M HA 0.600 5.080 4.480 -0.000 0.000 0.321 7 M C -1.122 175.079 176.300 -0.164 0.000 1.153 7 M CA 0.032 55.326 55.300 -0.010 0.000 0.951 7 M CB 1.321 33.911 32.600 -0.015 0.000 1.705 7 M HN 0.328 nan 8.290 nan 0.000 0.451 8 H N -0.141 118.926 119.070 -0.005 0.000 2.690 8 H HA 0.692 5.248 4.556 0.000 0.000 0.368 8 H C -0.335 174.989 175.328 -0.006 0.000 1.150 8 H CA -0.549 55.495 56.048 -0.007 0.000 1.174 8 H CB 1.695 31.450 29.762 -0.013 0.000 1.684 8 H HN 0.855 nan 8.280 nan 0.000 0.538 9 A N 1.925 124.796 122.820 0.085 0.000 2.425 9 A HA 0.472 4.792 4.320 -0.000 0.000 0.249 9 A C 0.197 177.810 177.584 0.049 0.000 1.084 9 A CA 0.227 52.292 52.037 0.047 0.000 0.781 9 A CB 0.163 19.178 19.000 0.026 0.000 1.019 9 A HN 0.605 nan 8.150 nan 0.000 0.490 10 T N 0.795 115.367 114.554 0.030 0.000 2.909 10 T HA 0.397 4.747 4.350 -0.000 0.000 0.299 10 T C 0.877 175.583 174.700 0.011 0.000 1.073 10 T CA -0.752 61.359 62.100 0.019 0.000 0.999 10 T CB 0.907 69.784 68.868 0.015 0.000 1.098 10 T HN 0.579 nan 8.240 nan 0.000 0.477 11 R N 2.165 122.669 120.500 0.006 0.000 2.293 11 R HA 0.008 4.348 4.340 -0.000 0.000 0.219 11 R C 0.858 177.159 176.300 0.000 0.000 1.091 11 R CA 0.122 56.224 56.100 0.003 0.000 1.004 11 R CB -0.677 29.623 30.300 0.001 0.000 0.865 11 R HN 0.577 nan 8.270 nan 0.000 0.469 12 N N 3.025 121.725 118.700 -0.000 0.000 2.374 12 N HA -0.124 4.616 4.740 -0.000 0.000 0.269 12 N C 0.057 175.567 175.510 -0.001 0.000 1.310 12 N CA 0.426 53.474 53.050 -0.003 0.000 0.877 12 N CB 0.649 39.133 38.487 -0.004 0.000 1.096 12 N HN 0.131 nan 8.380 nan 0.000 0.484 13 D N 3.563 123.962 120.400 -0.002 0.000 2.325 13 D HA 0.005 4.644 4.640 -0.000 0.000 0.225 13 D C 0.700 177.000 176.300 0.000 0.000 1.096 13 D CA -0.176 53.824 54.000 -0.000 0.000 0.844 13 D CB -0.353 40.446 40.800 -0.001 0.000 0.925 13 D HN 0.401 nan 8.370 nan 0.000 0.513 14 L N 0.869 122.092 121.223 -0.000 0.000 2.559 14 L HA 0.102 4.442 4.340 -0.000 0.000 0.282 14 L C -1.824 175.049 176.870 0.004 0.000 1.232 14 L CA -1.171 53.670 54.840 0.001 0.000 0.885 14 L CB -0.008 42.051 42.059 0.001 0.000 1.131 14 L HN -0.107 nan 8.230 nan 0.000 0.498 15 P HA -0.008 nan 4.420 nan 0.000 0.269 15 P C 0.507 177.812 177.300 0.008 0.000 1.215 15 P CA -0.106 62.998 63.100 0.006 0.000 0.780 15 P CB 0.877 32.580 31.700 0.006 0.000 0.898 16 S N 2.359 118.063 115.700 0.007 0.000 2.381 16 S HA -0.237 4.233 4.470 -0.000 0.000 0.230 16 S C 1.687 176.294 174.600 0.012 0.000 1.052 16 S CA 2.076 60.282 58.200 0.009 0.000 1.068 16 S CB -1.011 62.193 63.200 0.007 0.000 0.918 16 S HN 0.663 nan 8.310 nan 0.000 0.448 17 N N 0.130 118.836 118.700 0.011 0.000 2.120 17 N HA -0.111 4.628 4.740 -0.000 0.000 0.188 17 N C 1.615 177.134 175.510 0.016 0.000 1.024 17 N CA 1.969 55.026 53.050 0.013 0.000 0.852 17 N CB -1.359 37.134 38.487 0.010 0.000 1.003 17 N HN 0.412 nan 8.380 nan 0.000 0.424 18 T N 1.386 115.949 114.554 0.015 0.000 2.737 18 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 18 T C 1.891 176.604 174.700 0.021 0.000 1.038 18 T CA 1.263 63.374 62.100 0.018 0.000 1.144 18 T CB -0.079 68.798 68.868 0.014 0.000 0.866 18 T HN 0.351 nan 8.240 nan 0.000 0.434 19 K N 0.667 121.077 120.400 0.018 0.000 2.009 19 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 19 K C 2.671 179.288 176.600 0.029 0.000 1.049 19 K CA 1.680 57.979 56.287 0.020 0.000 0.929 19 K CB -0.522 31.988 32.500 0.017 0.000 0.714 19 K HN 0.203 nan 8.250 nan 0.000 0.440 20 T N 0.664 115.235 114.554 0.028 0.000 2.684 20 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 20 T C 2.099 176.822 174.700 0.039 0.000 1.036 20 T CA 2.125 64.245 62.100 0.034 0.000 1.148 20 T CB -0.489 68.394 68.868 0.026 0.000 0.863 20 T HN 0.543 nan 8.240 nan 0.000 0.436 21 T N 0.382 114.958 114.554 0.035 0.000 2.904 21 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 21 T C 1.990 176.724 174.700 0.056 0.000 1.059 21 T CA 0.689 62.812 62.100 0.040 0.000 1.137 21 T CB -0.262 68.626 68.868 0.033 0.000 0.879 21 T HN 0.081 nan 8.240 nan 0.000 0.467 22 M N 0.951 120.585 119.600 0.056 0.000 2.200 22 M HA 0.232 4.712 4.480 -0.000 0.000 0.265 22 M C 2.369 178.717 176.300 0.081 0.000 1.066 22 M CA 0.851 56.195 55.300 0.074 0.000 1.127 22 M CB -1.083 31.545 32.600 0.047 0.000 1.379 22 M HN 0.314 nan 8.290 nan 0.000 0.420 23 I N 0.257 120.866 120.570 0.065 0.000 2.208 23 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 23 I C 2.574 178.753 176.117 0.103 0.000 1.097 23 I CA 1.343 62.688 61.300 0.077 0.000 1.363 23 I CB -0.569 37.475 38.000 0.073 0.000 1.051 23 I HN 0.211 nan 8.210 nan 0.000 0.413 24 A N 0.466 123.339 122.820 0.089 0.000 1.898 24 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 24 A C 2.234 179.870 177.584 0.087 0.000 1.181 24 A CA 1.414 53.500 52.037 0.081 0.000 0.620 24 A CB -0.768 18.263 19.000 0.051 0.000 0.819 24 A HN 0.365 nan 8.150 nan 0.000 0.442 25 L N -0.184 121.099 121.223 0.100 0.000 2.046 25 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 25 L C 2.296 179.293 176.870 0.212 0.000 1.077 25 L CA 1.643 56.555 54.840 0.121 0.000 0.747 25 L CB -0.599 41.552 42.059 0.153 0.000 0.896 25 L HN 0.398 nan 8.230 nan 0.000 0.432 26 L N -0.360 121.019 121.223 0.259 0.000 2.012 26 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 26 L C 2.390 179.370 176.870 0.184 0.000 1.073 26 L CA 1.491 56.492 54.840 0.268 0.000 0.748 26 L CB -0.839 41.290 42.059 0.115 0.000 0.891 26 L HN 0.379 nan 8.230 nan 0.000 0.431 27 N N -0.307 118.482 118.700 0.148 0.000 2.223 27 N HA -0.224 4.516 4.740 -0.000 0.000 0.185 27 N C 1.782 177.353 175.510 0.103 0.000 1.016 27 N CA 1.225 54.362 53.050 0.145 0.000 0.863 27 N CB -0.046 38.563 38.487 0.203 0.000 0.983 27 N HN 0.465 nan 8.380 nan 0.000 0.429 28 E N 0.974 121.220 120.200 0.077 0.000 2.051 28 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 28 E C 1.398 178.009 176.600 0.019 0.000 0.991 28 E CA 0.895 57.313 56.400 0.030 0.000 0.799 28 E CB 0.064 29.765 29.700 0.003 0.000 0.748 28 E HN 0.324 nan 8.360 nan 0.000 0.449 29 N N 0.564 119.287 118.700 0.039 0.000 2.270 29 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 29 N C 2.016 177.565 175.510 0.064 0.000 1.016 29 N CA 0.566 53.632 53.050 0.026 0.000 0.870 29 N CB -0.096 38.426 38.487 0.059 0.000 0.979 29 N HN 0.175 nan 8.380 nan 0.000 0.431 30 L N 1.708 122.989 121.223 0.095 0.000 2.042 30 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 30 L C 2.263 179.160 176.870 0.046 0.000 1.076 30 L CA 1.537 56.422 54.840 0.075 0.000 0.749 30 L CB -0.758 41.352 42.059 0.085 0.000 0.893 30 L HN 0.056 nan 8.230 nan 0.000 0.432 31 A N -0.752 122.094 122.820 0.043 0.000 1.930 31 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 31 A C 2.432 180.017 177.584 0.001 0.000 1.175 31 A CA 1.697 53.750 52.037 0.027 0.000 0.627 31 A CB -1.099 17.917 19.000 0.027 0.000 0.815 31 A HN 0.566 nan 8.150 nan 0.000 0.443 32 A N -0.223 122.589 122.820 -0.014 0.000 1.898 32 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 32 A C 2.439 179.984 177.584 -0.065 0.000 1.181 32 A CA 2.489 54.500 52.037 -0.044 0.000 0.620 32 A CB -1.298 17.666 19.000 -0.061 0.000 0.819 32 A HN 0.719 nan 8.150 nan 0.000 0.442 33 T N -1.770 112.755 114.554 -0.048 0.000 2.896 33 T HA 0.029 4.379 4.350 -0.000 0.000 0.263 33 T C 1.834 176.506 174.700 -0.047 0.000 1.050 33 T CA 1.217 63.281 62.100 -0.060 0.000 1.140 33 T CB -0.500 68.359 68.868 -0.015 0.000 0.877 33 T HN 0.313 nan 8.240 nan 0.000 0.457 34 I N 1.913 122.472 120.570 -0.018 0.000 2.179 34 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 34 I C 2.671 178.772 176.117 -0.028 0.000 1.088 34 I CA 1.717 63.009 61.300 -0.013 0.000 1.357 34 I CB -0.436 37.569 38.000 0.009 0.000 1.051 34 I HN 0.213 nan 8.210 nan 0.000 0.409 35 D N 0.949 121.332 120.400 -0.029 0.000 2.104 35 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 35 D C 2.044 178.304 176.300 -0.067 0.000 0.994 35 D CA 1.247 55.228 54.000 -0.030 0.000 0.830 35 D CB -0.082 40.706 40.800 -0.020 0.000 0.959 35 D HN 0.110 nan 8.370 nan 0.000 0.452 36 L N 0.446 121.603 121.223 -0.110 0.000 2.083 36 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 36 L C 2.231 179.012 176.870 -0.148 0.000 1.083 36 L CA 1.990 56.719 54.840 -0.184 0.000 0.752 36 L CB -0.959 40.904 42.059 -0.327 0.000 0.899 36 L HN 0.069 nan 8.230 nan 0.000 0.433 37 A N -0.854 121.903 122.820 -0.105 0.000 1.883 37 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 37 A C 2.151 179.673 177.584 -0.103 0.000 1.186 37 A CA 2.100 54.091 52.037 -0.078 0.000 0.624 37 A CB -0.888 18.082 19.000 -0.050 0.000 0.822 37 A HN 0.403 nan 8.150 nan 0.000 0.444 38 L N -0.354 120.819 121.223 -0.082 0.000 2.046 38 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 38 L C 2.394 179.172 176.870 -0.153 0.000 1.077 38 L CA 1.443 56.235 54.840 -0.080 0.000 0.747 38 L CB -0.563 41.490 42.059 -0.011 0.000 0.896 38 L HN 0.396 nan 8.230 nan 0.000 0.432 39 I N -1.185 119.281 120.570 -0.174 0.000 2.208 39 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 39 I C 2.280 178.160 176.117 -0.395 0.000 1.097 39 I CA 1.565 62.662 61.300 -0.338 0.000 1.363 39 I CB -0.575 37.249 38.000 -0.293 0.000 1.051 39 I HN 0.282 nan 8.210 nan 0.000 0.413 40 T N 0.518 114.942 114.554 -0.216 0.000 2.684 40 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 40 T C 1.973 176.469 174.700 -0.340 0.000 1.036 40 T CA 1.121 63.133 62.100 -0.148 0.000 1.148 40 T CB -0.100 68.781 68.868 0.022 0.000 0.863 40 T HN 0.175 nan 8.240 nan 0.000 0.436 41 K N 0.841 120.950 120.400 -0.486 0.000 2.148 41 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 41 K C 2.443 178.399 176.600 -1.073 0.000 1.050 41 K CA 0.940 56.667 56.287 -0.933 0.000 0.942 41 K CB -0.355 31.490 32.500 -1.091 0.000 0.724 41 K HN 0.311 nan 8.250 nan 0.000 0.446 42 Q N 1.054 120.518 119.800 -0.559 0.000 2.061 42 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 42 Q C 1.815 177.751 176.000 -0.107 0.000 0.984 42 Q CA 2.219 57.931 55.803 -0.153 0.000 0.846 42 Q CB -0.331 28.363 28.738 -0.074 0.000 0.902 42 Q HN 0.248 nan 8.270 nan 0.000 0.421 43 A N -0.650 122.006 122.820 -0.273 0.000 1.873 43 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 43 A C 2.011 179.389 177.584 -0.344 0.000 1.186 43 A CA 1.715 53.537 52.037 -0.358 0.000 0.616 43 A CB -1.178 17.684 19.000 -0.230 0.000 0.823 43 A HN 0.745 nan 8.150 nan 0.000 0.442 44 H N -1.533 117.290 119.070 -0.411 0.000 2.321 44 H HA -0.233 4.323 4.556 -0.000 0.000 0.295 44 H C 1.793 177.120 175.328 -0.001 0.000 1.102 44 H CA 2.584 58.422 56.048 -0.351 0.000 1.266 44 H CB -0.230 29.167 29.762 -0.608 0.000 1.363 44 H HN 0.625 nan 8.280 nan 0.000 0.492 45 W N 0.434 121.754 121.300 0.033 0.000 2.418 45 W HA 0.005 4.664 4.660 -0.000 0.000 0.292 45 W C 1.394 177.968 176.519 0.092 0.000 1.213 45 W CA 0.678 58.059 57.345 0.060 0.000 1.283 45 W CB -0.500 29.027 29.460 0.112 0.000 1.119 45 W HN 0.383 nan 8.180 nan 0.000 0.542 46 N N 0.484 119.342 118.700 0.263 0.000 2.236 46 N HA 0.053 4.793 4.740 -0.000 0.000 0.196 46 N C 0.731 176.396 175.510 0.258 0.000 1.114 46 N CA 0.053 53.270 53.050 0.279 0.000 0.859 46 N CB 0.530 39.183 38.487 0.278 0.000 0.982 46 N HN 0.137 nan 8.380 nan 0.000 0.493 47 L N -0.386 120.899 121.223 0.104 0.000 2.439 47 L HA 0.404 4.744 4.340 -0.000 0.000 0.269 47 L C -0.508 176.577 176.870 0.359 0.000 1.179 47 L CA -0.043 54.908 54.840 0.186 0.000 0.828 47 L CB 0.548 42.618 42.059 0.020 0.000 1.106 47 L HN -0.215 nan 8.230 nan 0.000 0.467 48 K N 2.616 123.207 120.400 0.320 0.000 2.523 48 K HA 0.832 5.152 4.320 -0.000 0.000 0.257 48 K C -0.543 176.167 176.600 0.182 0.000 0.932 48 K CA -0.456 55.944 56.287 0.188 0.000 0.812 48 K CB 2.218 34.791 32.500 0.122 0.000 1.326 48 K HN 1.099 nan 8.250 nan 0.000 0.433 49 G N 1.356 110.232 108.800 0.127 0.000 2.361 49 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.331 49 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.331 49 G C -2.623 172.351 174.900 0.122 0.000 1.324 49 G CA -1.020 44.148 45.100 0.114 0.000 0.984 49 G HN 0.325 nan 8.290 nan 0.000 0.586 50 P HA -0.021 nan 4.420 nan 0.000 0.219 50 P C 1.140 178.497 177.300 0.095 0.000 1.146 50 P CA 1.312 64.460 63.100 0.080 0.000 0.808 50 P CB 0.067 31.802 31.700 0.058 0.000 0.779 51 Q N -2.105 117.755 119.800 0.101 0.000 2.201 51 Q HA 0.153 4.492 4.340 -0.000 0.000 0.217 51 Q C 1.235 177.276 176.000 0.068 0.000 0.860 51 Q CA -0.379 55.468 55.803 0.072 0.000 0.984 51 Q CB -0.646 28.122 28.738 0.051 0.000 1.095 51 Q HN 0.121 nan 8.270 nan 0.000 0.477 52 F N 1.393 121.336 119.950 -0.012 0.000 2.043 52 F HA -0.330 4.197 4.527 -0.000 0.000 0.297 52 F C 1.646 177.432 175.800 -0.023 0.000 1.118 52 F CA 1.708 59.690 58.000 -0.029 0.000 1.202 52 F CB -0.134 38.834 39.000 -0.053 0.000 0.965 52 F HN 0.258 nan 8.300 nan 0.000 0.482 53 I N 0.752 121.216 120.570 -0.177 0.000 2.252 53 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 53 I C 2.405 178.387 176.117 -0.225 0.000 1.102 53 I CA 1.612 62.723 61.300 -0.315 0.000 1.385 53 I CB -1.239 36.764 38.000 0.005 0.000 1.064 53 I HN 0.240 nan 8.210 nan 0.000 0.414 54 A N -0.395 122.345 122.820 -0.134 0.000 1.902 54 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 54 A C 2.352 179.830 177.584 -0.177 0.000 1.181 54 A CA 2.183 54.150 52.037 -0.116 0.000 0.623 54 A CB -1.168 17.797 19.000 -0.059 0.000 0.818 54 A HN 0.308 nan 8.150 nan 0.000 0.443 55 V N -0.666 119.116 119.914 -0.220 0.000 2.379 55 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 55 V C 2.418 178.335 176.094 -0.295 0.000 1.044 55 V CA 2.305 64.432 62.300 -0.287 0.000 1.036 55 V CB -1.068 30.582 31.823 -0.289 0.000 0.664 55 V HN 0.843 nan 8.190 nan 0.000 0.453 56 H N 0.988 119.770 119.070 -0.480 0.000 2.289 56 H HA -0.204 4.352 4.556 -0.000 0.000 0.296 56 H C 2.277 177.501 175.328 -0.174 0.000 1.091 56 H CA 2.458 58.221 56.048 -0.475 0.000 1.274 56 H CB -0.009 29.142 29.762 -1.019 0.000 1.364 56 H HN 0.520 nan 8.280 nan 0.000 0.490 57 E N -0.212 119.872 120.200 -0.194 0.000 2.072 57 E HA -0.196 4.153 4.350 -0.000 0.000 0.191 57 E C 2.383 178.831 176.600 -0.254 0.000 0.985 57 E CA 1.064 57.355 56.400 -0.181 0.000 0.801 57 E CB -0.159 29.483 29.700 -0.095 0.000 0.750 57 E HN 0.559 nan 8.360 nan 0.000 0.452 58 M N 0.820 120.236 119.600 -0.307 0.000 2.108 58 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 58 M C 1.995 177.841 176.300 -0.757 0.000 1.066 58 M CA 1.467 56.502 55.300 -0.440 0.000 1.107 58 M CB 0.019 32.353 32.600 -0.442 0.000 1.356 58 M HN 0.099 nan 8.290 nan 0.000 0.406 59 L N -0.260 120.564 121.223 -0.664 0.000 2.141 59 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 59 L C 1.866 178.456 176.870 -0.466 0.000 1.094 59 L CA 0.846 55.305 54.840 -0.636 0.000 0.763 59 L CB -0.845 40.979 42.059 -0.393 0.000 0.908 59 L HN 0.252 nan 8.230 nan 0.000 0.437 60 D N 0.257 120.363 120.400 -0.490 0.000 2.144 60 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 60 D C 2.147 178.315 176.300 -0.219 0.000 0.984 60 D CA 1.377 55.119 54.000 -0.431 0.000 0.834 60 D CB -0.260 40.292 40.800 -0.413 0.000 0.955 60 D HN 0.305 nan 8.370 nan 0.000 0.465 61 G N 0.276 108.969 108.800 -0.178 0.000 2.446 61 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 61 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 61 G C 1.360 176.337 174.900 0.128 0.000 1.168 61 G CA 0.401 45.483 45.100 -0.030 0.000 0.771 61 G HN 0.160 nan 8.290 nan 0.000 0.551 62 F N 1.207 121.119 119.950 -0.063 0.000 2.126 62 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 62 F C 2.641 178.432 175.800 -0.014 0.000 1.096 62 F CA 1.138 59.130 58.000 -0.014 0.000 1.255 62 F CB -1.002 38.006 39.000 0.014 0.000 0.997 62 F HN 0.114 nan 8.300 nan 0.000 0.479 63 R N 1.045 121.610 120.500 0.108 0.000 2.075 63 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 63 R C 2.215 178.507 176.300 -0.013 0.000 1.126 63 R CA 1.600 57.700 56.100 -0.001 0.000 0.963 63 R CB -1.086 29.131 30.300 -0.138 0.000 0.858 63 R HN 0.136 nan 8.270 nan 0.000 0.435 64 A N 1.043 123.847 122.820 -0.027 0.000 1.892 64 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 64 A C 2.022 179.590 177.584 -0.028 0.000 1.188 64 A CA 1.809 53.827 52.037 -0.032 0.000 0.631 64 A CB -0.577 18.403 19.000 -0.034 0.000 0.822 64 A HN 0.434 nan 8.150 nan 0.000 0.447 65 E N -0.128 120.080 120.200 0.013 0.000 2.077 65 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 65 E C 2.115 178.720 176.600 0.008 0.000 0.989 65 E CA 1.025 57.425 56.400 -0.001 0.000 0.800 65 E CB -0.404 29.348 29.700 0.086 0.000 0.746 65 E HN 0.682 nan 8.360 nan 0.000 0.452 66 L N 1.211 122.475 121.223 0.069 0.000 2.046 66 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 66 L C 2.115 178.997 176.870 0.021 0.000 1.077 66 L CA 1.097 55.982 54.840 0.075 0.000 0.747 66 L CB -0.420 41.659 42.059 0.034 0.000 0.896 66 L HN 0.010 nan 8.230 nan 0.000 0.432 67 D N 0.049 120.437 120.400 -0.020 0.000 2.123 67 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 67 D C 1.803 178.064 176.300 -0.064 0.000 0.992 67 D CA 1.261 55.239 54.000 -0.035 0.000 0.833 67 D CB -0.208 40.568 40.800 -0.041 0.000 0.954 67 D HN 0.283 nan 8.370 nan 0.000 0.455 68 D N -0.430 119.889 120.400 -0.136 0.000 2.117 68 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 68 D C 1.982 178.152 176.300 -0.217 0.000 0.982 68 D CA 0.845 54.721 54.000 -0.208 0.000 0.828 68 D CB -0.232 40.380 40.800 -0.315 0.000 0.967 68 D HN 0.398 nan 8.370 nan 0.000 0.464 69 H N 0.051 119.112 119.070 -0.014 0.000 2.395 69 H HA 0.013 4.569 4.556 0.000 0.000 0.299 69 H C 2.411 177.736 175.328 -0.005 0.000 1.070 69 H CA 0.368 56.411 56.048 -0.008 0.000 1.356 69 H CB -0.331 29.431 29.762 -0.000 0.000 1.401 69 H HN 0.005 nan 8.280 nan 0.000 0.524 70 V N 1.260 121.229 119.914 0.091 0.000 2.282 70 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 70 V C 2.240 178.347 176.094 0.022 0.000 1.057 70 V CA 2.313 64.642 62.300 0.049 0.000 1.032 70 V CB -0.483 31.353 31.823 0.022 0.000 0.645 70 V HN 0.350 nan 8.190 nan 0.000 0.447 71 D N -0.669 119.729 120.400 -0.003 0.000 2.117 71 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 71 D C 2.191 178.479 176.300 -0.020 0.000 0.987 71 D CA 1.752 55.741 54.000 -0.019 0.000 0.829 71 D CB -0.058 40.721 40.800 -0.035 0.000 0.961 71 D HN 0.422 nan 8.370 nan 0.000 0.460 72 T N -0.213 114.333 114.554 -0.014 0.000 2.821 72 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 72 T C 2.030 176.708 174.700 -0.037 0.000 1.046 72 T CA 0.692 62.779 62.100 -0.021 0.000 1.139 72 T CB -0.152 68.718 68.868 0.002 0.000 0.871 72 T HN 0.173 nan 8.240 nan 0.000 0.454 73 I N 1.268 121.832 120.570 -0.010 0.000 2.202 73 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 73 I C 2.922 179.030 176.117 -0.016 0.000 1.091 73 I CA 1.048 62.334 61.300 -0.024 0.000 1.368 73 I CB -0.463 37.580 38.000 0.070 0.000 1.058 73 I HN 0.179 nan 8.210 nan 0.000 0.410 74 A N 0.472 123.291 122.820 -0.001 0.000 1.883 74 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 74 A C 2.201 179.764 177.584 -0.035 0.000 1.186 74 A CA 1.929 53.958 52.037 -0.013 0.000 0.624 74 A CB -0.669 18.323 19.000 -0.014 0.000 0.822 74 A HN 0.473 nan 8.150 nan 0.000 0.444 75 E N -1.238 118.938 120.200 -0.040 0.000 2.152 75 E HA -0.172 4.177 4.350 -0.000 0.000 0.192 75 E C 2.237 178.806 176.600 -0.052 0.000 0.983 75 E CA 0.913 57.284 56.400 -0.047 0.000 0.818 75 E CB -0.097 29.577 29.700 -0.045 0.000 0.758 75 E HN 0.446 nan 8.360 nan 0.000 0.467 76 R N 1.460 121.923 120.500 -0.063 0.000 2.081 76 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 76 R C 2.012 178.279 176.300 -0.054 0.000 1.131 76 R CA 1.591 57.646 56.100 -0.075 0.000 0.960 76 R CB -0.697 29.527 30.300 -0.126 0.000 0.856 76 R HN 0.138 nan 8.270 nan 0.000 0.436 77 A N -0.370 122.426 122.820 -0.040 0.000 1.940 77 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 77 A C 2.273 179.843 177.584 -0.022 0.000 1.176 77 A CA 1.872 53.900 52.037 -0.016 0.000 0.631 77 A CB -0.616 18.385 19.000 0.003 0.000 0.814 77 A HN 0.191 nan 8.150 nan 0.000 0.446 78 V N -0.485 119.405 119.914 -0.040 0.000 2.379 78 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 78 V C 2.531 178.606 176.094 -0.032 0.000 1.044 78 V CA 2.007 64.281 62.300 -0.044 0.000 1.036 78 V CB -0.919 30.866 31.823 -0.064 0.000 0.664 78 V HN 0.622 nan 8.190 nan 0.000 0.453 79 Q N 0.153 119.932 119.800 -0.035 0.000 2.181 79 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 79 Q C 1.962 177.951 176.000 -0.018 0.000 0.980 79 Q CA 1.913 57.699 55.803 -0.030 0.000 0.862 79 Q CB -0.231 28.485 28.738 -0.036 0.000 0.905 79 Q HN 0.864 nan 8.270 nan 0.000 0.429 80 I N -4.342 116.220 120.570 -0.014 0.000 3.806 80 I HA 0.375 4.545 4.170 -0.000 0.000 0.321 80 I C 0.761 176.884 176.117 0.011 0.000 1.315 80 I CA 0.551 61.849 61.300 -0.004 0.000 1.148 80 I CB 0.019 38.015 38.000 -0.007 0.000 1.028 80 I HN 0.188 nan 8.210 nan 0.000 0.415 81 G N 0.748 109.558 108.800 0.017 0.000 2.163 81 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.213 81 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.213 81 G C 0.408 175.342 174.900 0.056 0.000 0.991 81 G CA -0.299 44.827 45.100 0.043 0.000 0.653 81 G HN 0.817 nan 8.290 nan 0.000 0.518 82 G N -1.079 107.741 108.800 0.034 0.000 2.568 82 G HA2 0.650 4.610 3.960 -0.000 0.000 0.293 82 G HA3 0.650 4.610 3.960 -0.000 0.000 0.293 82 G C -0.280 174.614 174.900 -0.010 0.000 1.347 82 G CA 0.350 45.471 45.100 0.034 0.000 1.039 82 G HN 0.524 nan 8.290 nan 0.000 0.523 83 T N 0.202 114.715 114.554 -0.069 0.000 2.824 83 T HA 0.593 4.943 4.350 -0.000 0.000 0.280 83 T C 0.197 174.657 174.700 -0.399 0.000 0.995 83 T CA -0.023 61.908 62.100 -0.282 0.000 1.009 83 T CB 1.490 70.077 68.868 -0.469 0.000 0.955 83 T HN 0.782 nan 8.240 nan 0.000 0.452 84 A N 2.934 125.537 122.820 -0.362 0.000 2.289 84 A HA 0.623 4.943 4.320 -0.000 0.000 0.298 84 A C -1.173 176.175 177.584 -0.394 0.000 1.208 84 A CA -0.456 51.423 52.037 -0.263 0.000 0.845 84 A CB -0.007 18.924 19.000 -0.115 0.000 1.125 84 A HN 0.842 nan 8.150 nan 0.000 0.517 85 Y N 1.468 121.779 120.300 0.018 0.000 2.417 85 Y HA 0.503 5.054 4.550 0.000 0.000 0.336 85 Y C 1.169 177.078 175.900 0.015 0.000 0.961 85 Y CA -0.031 58.080 58.100 0.017 0.000 1.215 85 Y CB 1.833 40.303 38.460 0.018 0.000 1.120 85 Y HN 0.721 nan 8.280 nan 0.000 0.499 86 G N 1.128 109.999 108.800 0.118 0.000 4.299 86 G HA2 0.074 4.034 3.960 -0.000 0.000 0.290 86 G HA3 0.074 4.034 3.960 -0.000 0.000 0.290 86 G C 0.064 175.002 174.900 0.064 0.000 1.019 86 G CA -0.364 44.782 45.100 0.077 0.000 0.790 86 G HN 0.538 nan 8.290 nan 0.000 0.452 87 T N -2.588 112.014 114.554 0.080 0.000 2.828 87 T HA 0.299 4.649 4.350 -0.000 0.000 0.290 87 T C 1.635 176.368 174.700 0.055 0.000 1.019 87 T CA 0.547 62.684 62.100 0.062 0.000 1.031 87 T CB 1.394 70.302 68.868 0.067 0.000 1.001 87 T HN -0.127 nan 8.240 nan 0.000 0.531 88 T N 1.407 115.988 114.554 0.045 0.000 2.759 88 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 88 T C 2.034 176.757 174.700 0.038 0.000 1.042 88 T CA 1.742 63.867 62.100 0.041 0.000 1.140 88 T CB -0.358 68.535 68.868 0.041 0.000 0.864 88 T HN 0.635 nan 8.240 nan 0.000 0.455 89 Q N 0.315 120.138 119.800 0.038 0.000 2.119 89 Q HA 0.033 4.373 4.340 -0.000 0.000 0.201 89 Q C 2.503 178.518 176.000 0.026 0.000 0.972 89 Q CA 0.806 56.627 55.803 0.031 0.000 0.847 89 Q CB -0.588 28.168 28.738 0.030 0.000 0.903 89 Q HN 0.348 nan 8.270 nan 0.000 0.433 90 V N -0.502 119.435 119.914 0.038 0.000 2.379 90 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 90 V C 2.042 178.151 176.094 0.026 0.000 1.044 90 V CA 1.200 63.517 62.300 0.029 0.000 1.036 90 V CB -0.389 31.476 31.823 0.070 0.000 0.664 90 V HN 0.167 nan 8.190 nan 0.000 0.453 91 V N -0.573 119.363 119.914 0.037 0.000 2.343 91 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 91 V C 2.449 178.556 176.094 0.020 0.000 1.051 91 V CA 1.977 64.294 62.300 0.030 0.000 1.036 91 V CB -0.346 31.496 31.823 0.031 0.000 0.654 91 V HN 0.424 nan 8.190 nan 0.000 0.451 92 V N 0.456 120.383 119.914 0.022 0.000 2.490 92 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 92 V C 2.766 178.867 176.094 0.012 0.000 1.061 92 V CA 2.688 65.000 62.300 0.021 0.000 1.064 92 V CB -0.398 31.440 31.823 0.025 0.000 0.670 92 V HN 0.668 nan 8.190 nan 0.000 0.461 93 K N -1.170 119.234 120.400 0.006 0.000 2.167 93 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 93 K C 1.836 178.431 176.600 -0.009 0.000 1.052 93 K CA 1.278 57.562 56.287 -0.004 0.000 0.956 93 K CB -0.230 32.262 32.500 -0.014 0.000 0.735 93 K HN 0.584 nan 8.250 nan 0.000 0.451 94 E N -0.038 120.158 120.200 -0.007 0.000 2.431 94 E HA 0.077 4.427 4.350 -0.000 0.000 0.200 94 E C 0.252 176.848 176.600 -0.007 0.000 0.995 94 E CA 0.125 56.519 56.400 -0.011 0.000 0.915 94 E CB 0.526 30.220 29.700 -0.011 0.000 0.930 94 E HN 0.382 nan 8.360 nan 0.000 0.496 95 S N 0.354 116.052 115.700 -0.002 0.000 2.528 95 S HA 0.323 4.793 4.470 -0.000 0.000 0.277 95 S C 0.893 175.489 174.600 -0.006 0.000 1.297 95 S CA 0.149 58.346 58.200 -0.006 0.000 1.052 95 S CB 1.030 64.228 63.200 -0.002 0.000 0.917 95 S HN 0.254 nan 8.310 nan 0.000 0.492 96 R N 4.182 124.675 120.500 -0.013 0.000 2.334 96 R HA 0.415 4.755 4.340 -0.000 0.000 0.220 96 R C 0.596 176.894 176.300 -0.004 0.000 0.917 96 R CA 0.179 56.273 56.100 -0.010 0.000 1.073 96 R CB -1.026 29.264 30.300 -0.016 0.000 1.056 96 R HN 0.749 nan 8.270 nan 0.000 0.506 97 L N 1.586 122.808 121.223 -0.001 0.000 2.416 97 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 97 L C 0.694 177.582 176.870 0.029 0.000 1.161 97 L CA -0.403 54.444 54.840 0.012 0.000 0.845 97 L CB 1.190 43.255 42.059 0.011 0.000 1.119 97 L HN 0.294 nan 8.230 nan 0.000 0.464 98 K N 4.823 125.244 120.400 0.035 0.000 2.472 98 K HA 0.100 4.420 4.320 -0.000 0.000 0.280 98 K C -2.175 174.462 176.600 0.061 0.000 1.028 98 K CA -1.271 55.037 56.287 0.035 0.000 1.045 98 K CB 0.494 33.008 32.500 0.023 0.000 0.902 98 K HN 0.217 nan 8.250 nan 0.000 0.478 99 P HA -0.175 nan 4.420 nan 0.000 0.257 99 P C -1.166 176.192 177.300 0.097 0.000 1.162 99 P CA 0.422 63.568 63.100 0.077 0.000 0.762 99 P CB 0.054 31.783 31.700 0.049 0.000 0.753 100 Y N 6.943 127.257 120.300 0.023 0.000 2.442 100 Y HA 0.168 4.718 4.550 0.000 0.000 0.330 100 Y C -1.488 174.423 175.900 0.019 0.000 1.129 100 Y CA -1.752 56.364 58.100 0.026 0.000 1.365 100 Y CB 0.036 38.523 38.460 0.046 0.000 1.233 100 Y HN 0.375 nan 8.280 nan 0.000 0.529 101 P HA 0.063 nan 4.420 nan 0.000 0.276 101 P C -0.043 177.188 177.300 -0.115 0.000 1.230 101 P CA -0.166 62.788 63.100 -0.244 0.000 0.776 101 P CB 0.997 32.487 31.700 -0.350 0.000 0.888 102 T N -2.581 111.967 114.554 -0.009 0.000 3.122 102 T HA 0.050 4.400 4.350 -0.000 0.000 0.250 102 T C 0.390 175.061 174.700 -0.047 0.000 1.067 102 T CA -0.053 62.073 62.100 0.043 0.000 0.966 102 T CB -0.544 68.385 68.868 0.102 0.000 1.002 102 T HN 0.383 nan 8.240 nan 0.000 0.542 103 D N 1.447 121.776 120.400 -0.118 0.000 2.538 103 D HA 0.193 4.833 4.640 -0.000 0.000 0.231 103 D C 0.444 176.605 176.300 -0.232 0.000 1.229 103 D CA -0.719 53.235 54.000 -0.077 0.000 0.828 103 D CB -0.532 40.298 40.800 0.050 0.000 1.035 103 D HN 0.719 nan 8.370 nan 0.000 0.495 104 I N -3.520 116.735 120.570 -0.524 0.000 2.607 104 I HA 0.577 4.747 4.170 -0.000 0.000 0.305 104 I C -0.447 175.183 176.117 -0.812 0.000 0.995 104 I CA -1.027 59.957 61.300 -0.527 0.000 1.148 104 I CB 1.574 39.261 38.000 -0.522 0.000 1.323 104 I HN -0.271 nan 8.210 nan 0.000 0.461 105 Y N 3.028 123.343 120.300 0.025 0.000 2.844 105 Y HA 0.474 5.024 4.550 -0.000 0.000 0.256 105 Y C 1.455 177.514 175.900 0.264 0.000 1.134 105 Y CA 0.261 58.502 58.100 0.234 0.000 1.209 105 Y CB -0.379 38.167 38.460 0.143 0.000 1.418 105 Y HN 0.719 nan 8.280 nan 0.000 0.459 106 A N 1.189 124.177 122.820 0.279 0.000 2.565 106 A HA 0.162 4.482 4.320 -0.000 0.000 0.237 106 A C 1.417 179.156 177.584 0.258 0.000 1.053 106 A CA 0.240 52.413 52.037 0.227 0.000 0.755 106 A CB 0.074 19.171 19.000 0.162 0.000 0.980 106 A HN 0.257 nan 8.150 nan 0.000 0.506 107 V N 2.238 122.297 119.914 0.241 0.000 2.332 107 V HA -0.294 3.825 4.120 -0.000 0.000 0.248 107 V C 2.270 178.463 176.094 0.164 0.000 1.055 107 V CA 2.822 65.246 62.300 0.206 0.000 1.038 107 V CB -1.289 30.615 31.823 0.136 0.000 0.651 107 V HN 1.148 nan 8.190 nan 0.000 0.450 108 H N 0.481 119.602 119.070 0.084 0.000 2.352 108 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 108 H C 2.070 177.426 175.328 0.047 0.000 1.097 108 H CA 2.212 58.296 56.048 0.059 0.000 1.311 108 H CB -0.129 29.662 29.762 0.049 0.000 1.377 108 H HN 0.438 nan 8.280 nan 0.000 0.504 109 D N -0.503 119.933 120.400 0.061 0.000 2.117 109 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 109 D C 2.154 178.371 176.300 -0.139 0.000 0.987 109 D CA 1.241 55.199 54.000 -0.070 0.000 0.829 109 D CB -0.436 40.301 40.800 -0.105 0.000 0.961 109 D HN 0.589 nan 8.370 nan 0.000 0.460 110 H N 0.486 119.563 119.070 0.012 0.000 2.353 110 H HA -0.029 4.527 4.556 0.000 0.000 0.300 110 H C 2.507 177.856 175.328 0.034 0.000 1.090 110 H CA 0.631 56.725 56.048 0.077 0.000 1.327 110 H CB -0.297 29.526 29.762 0.102 0.000 1.383 110 H HN 0.162 nan 8.280 nan 0.000 0.508 111 L N -0.016 121.240 121.223 0.054 0.000 1.990 111 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 111 L C 2.763 179.605 176.870 -0.046 0.000 1.072 111 L CA 0.978 55.796 54.840 -0.037 0.000 0.755 111 L CB -0.537 41.450 42.059 -0.121 0.000 0.889 111 L HN 0.057 nan 8.230 nan 0.000 0.432 112 V N -0.136 119.689 119.914 -0.148 0.000 2.343 112 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 112 V C 2.674 178.762 176.094 -0.009 0.000 1.051 112 V CA 1.832 64.068 62.300 -0.106 0.000 1.036 112 V CB -0.828 30.893 31.823 -0.171 0.000 0.654 112 V HN 0.497 nan 8.190 nan 0.000 0.451 113 A N -0.503 122.321 122.820 0.006 0.000 1.929 113 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 113 A C 2.198 179.931 177.584 0.248 0.000 1.176 113 A CA 1.409 53.478 52.037 0.053 0.000 0.628 113 A CB -0.433 18.481 19.000 -0.142 0.000 0.816 113 A HN 0.489 nan 8.150 nan 0.000 0.444 114 L N -0.591 120.814 121.223 0.303 0.000 2.046 114 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 114 L C 2.435 179.465 176.870 0.266 0.000 1.077 114 L CA 1.199 56.230 54.840 0.318 0.000 0.747 114 L CB -0.499 41.684 42.059 0.206 0.000 0.896 114 L HN 0.358 nan 8.230 nan 0.000 0.432 115 I N -0.164 120.496 120.570 0.149 0.000 2.264 115 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 115 I C 2.647 178.845 176.117 0.136 0.000 1.111 115 I CA 1.434 62.810 61.300 0.126 0.000 1.382 115 I CB -0.272 37.773 38.000 0.074 0.000 1.060 115 I HN 0.365 nan 8.210 nan 0.000 0.418 116 E N 1.111 121.381 120.200 0.117 0.000 2.038 116 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 116 E C 2.328 178.989 176.600 0.103 0.000 1.000 116 E CA 1.508 57.963 56.400 0.092 0.000 0.803 116 E CB 0.083 29.823 29.700 0.068 0.000 0.750 116 E HN 0.301 nan 8.360 nan 0.000 0.448 117 R N -0.743 119.845 120.500 0.146 0.000 2.073 117 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 117 R C 2.193 178.513 176.300 0.033 0.000 1.120 117 R CA 1.431 57.587 56.100 0.092 0.000 0.967 117 R CB -0.671 29.696 30.300 0.113 0.000 0.862 117 R HN 0.310 nan 8.270 nan 0.000 0.436 118 Y N -0.131 120.174 120.300 0.008 0.000 2.207 118 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 118 Y C 2.471 178.351 175.900 -0.033 0.000 1.156 118 Y CA 1.554 59.635 58.100 -0.032 0.000 1.182 118 Y CB -0.591 37.838 38.460 -0.051 0.000 0.979 118 Y HN 0.219 nan 8.280 nan 0.000 0.521 119 G N -0.315 108.560 108.800 0.125 0.000 2.421 119 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.216 119 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.216 119 G C 1.220 176.128 174.900 0.012 0.000 1.171 119 G CA 1.380 46.517 45.100 0.061 0.000 0.775 119 G HN 0.276 nan 8.290 nan 0.000 0.543 120 D N 0.181 120.583 120.400 0.003 0.000 2.092 120 D HA -0.109 4.531 4.640 -0.000 0.000 0.193 120 D C 2.792 179.056 176.300 -0.060 0.000 0.994 120 D CA 1.058 55.042 54.000 -0.025 0.000 0.828 120 D CB -0.599 40.189 40.800 -0.020 0.000 0.963 120 D HN 0.205 nan 8.370 nan 0.000 0.450 121 V N 1.182 121.040 119.914 -0.093 0.000 2.358 121 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 121 V C 2.491 178.512 176.094 -0.122 0.000 1.047 121 V CA 1.655 63.875 62.300 -0.132 0.000 1.035 121 V CB -0.898 30.801 31.823 -0.207 0.000 0.658 121 V HN 0.189 nan 8.190 nan 0.000 0.452 122 A N 0.753 123.516 122.820 -0.095 0.000 1.892 122 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 122 A C 2.078 179.617 177.584 -0.075 0.000 1.188 122 A CA 2.335 54.328 52.037 -0.073 0.000 0.631 122 A CB -0.706 18.279 19.000 -0.025 0.000 0.822 122 A HN 0.593 nan 8.150 nan 0.000 0.447 123 N N -0.436 118.227 118.700 -0.062 0.000 2.216 123 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 123 N C 1.593 177.048 175.510 -0.091 0.000 1.017 123 N CA 1.339 54.351 53.050 -0.062 0.000 0.861 123 N CB -0.561 37.901 38.487 -0.041 0.000 0.986 123 N HN 0.439 nan 8.380 nan 0.000 0.428 124 L N 1.010 122.169 121.223 -0.107 0.000 1.994 124 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 124 L C 1.949 178.688 176.870 -0.219 0.000 1.071 124 L CA 1.458 56.212 54.840 -0.144 0.000 0.745 124 L CB -0.687 41.291 42.059 -0.134 0.000 0.892 124 L HN -0.104 nan 8.230 nan 0.000 0.431 125 V N -0.157 119.625 119.914 -0.220 0.000 2.427 125 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 125 V C 2.775 178.722 176.094 -0.246 0.000 1.051 125 V CA 1.981 64.102 62.300 -0.299 0.000 1.048 125 V CB -0.785 30.928 31.823 -0.184 0.000 0.666 125 V HN 0.490 nan 8.190 nan 0.000 0.456 126 R N 0.627 121.037 120.500 -0.150 0.000 2.081 126 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 126 R C 2.534 178.772 176.300 -0.103 0.000 1.131 126 R CA 2.060 58.100 56.100 -0.099 0.000 0.960 126 R CB -0.313 29.945 30.300 -0.069 0.000 0.856 126 R HN 0.536 nan 8.270 nan 0.000 0.436 127 K N -0.134 120.191 120.400 -0.124 0.000 2.097 127 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 127 K C 1.953 178.467 176.600 -0.144 0.000 1.050 127 K CA 1.840 58.061 56.287 -0.110 0.000 0.938 127 K CB -0.821 31.618 32.500 -0.102 0.000 0.718 127 K HN 0.283 nan 8.250 nan 0.000 0.442 128 S N 0.662 116.199 115.700 -0.273 0.000 2.423 128 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 128 S C 2.003 176.500 174.600 -0.173 0.000 1.014 128 S CA 1.158 59.116 58.200 -0.403 0.000 0.965 128 S CB -0.418 62.170 63.200 -1.020 0.000 0.785 128 S HN 0.514 nan 8.310 nan 0.000 0.495 129 I N 2.170 122.699 120.570 -0.067 0.000 2.151 129 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 129 I C 2.946 179.107 176.117 0.073 0.000 1.080 129 I CA 1.815 63.182 61.300 0.112 0.000 1.339 129 I CB -0.601 37.438 38.000 0.066 0.000 1.039 129 I HN 0.363 nan 8.210 nan 0.000 0.409 130 K N 0.231 120.639 120.400 0.013 0.000 2.062 130 K HA -0.177 4.142 4.320 -0.000 0.000 0.205 130 K C 1.698 178.309 176.600 0.018 0.000 1.051 130 K CA 1.871 58.164 56.287 0.010 0.000 0.941 130 K CB -1.065 31.430 32.500 -0.009 0.000 0.719 130 K HN 0.315 nan 8.250 nan 0.000 0.440 131 D N 0.426 120.830 120.400 0.006 0.000 2.149 131 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 131 D C 2.152 178.486 176.300 0.057 0.000 0.990 131 D CA 1.651 55.662 54.000 0.018 0.000 0.839 131 D CB -0.282 40.514 40.800 -0.006 0.000 0.948 131 D HN 0.509 nan 8.370 nan 0.000 0.460 132 A N 0.947 123.833 122.820 0.109 0.000 1.897 132 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 132 A C 1.898 179.524 177.584 0.071 0.000 1.181 132 A CA 1.384 53.496 52.037 0.126 0.000 0.620 132 A CB -0.285 18.845 19.000 0.216 0.000 0.821 132 A HN -0.008 nan 8.150 nan 0.000 0.443 133 D N 0.421 120.858 120.400 0.062 0.000 2.123 133 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 133 D C 1.231 177.546 176.300 0.026 0.000 0.992 133 D CA 1.416 55.438 54.000 0.037 0.000 0.833 133 D CB -0.356 40.463 40.800 0.031 0.000 0.954 133 D HN 0.354 nan 8.370 nan 0.000 0.455 134 D N 0.202 120.617 120.400 0.025 0.000 2.178 134 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 134 D C 1.731 178.042 176.300 0.018 0.000 0.980 134 D CA 0.869 54.880 54.000 0.017 0.000 0.842 134 D CB -0.169 40.639 40.800 0.013 0.000 0.948 134 D HN 0.149 nan 8.370 nan 0.000 0.472 135 A N -0.283 122.553 122.820 0.026 0.000 2.208 135 A HA 0.372 4.692 4.320 -0.000 0.000 0.209 135 A C 1.692 179.287 177.584 0.019 0.000 1.161 135 A CA 1.044 53.096 52.037 0.024 0.000 0.782 135 A CB -0.216 18.804 19.000 0.034 0.000 0.816 135 A HN 0.243 nan 8.150 nan 0.000 0.477 136 G N -0.459 108.352 108.800 0.018 0.000 2.149 136 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.235 136 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.235 136 G C -0.215 174.691 174.900 0.010 0.000 1.018 136 G CA 0.321 45.428 45.100 0.012 0.000 0.728 136 G HN 0.536 nan 8.290 nan 0.000 0.508 137 D N 0.235 120.644 120.400 0.014 0.000 2.460 137 D HA 0.393 5.033 4.640 -0.000 0.000 0.268 137 D C 1.115 177.415 176.300 -0.000 0.000 1.153 137 D CA -0.603 53.400 54.000 0.004 0.000 0.929 137 D CB 0.321 41.124 40.800 0.006 0.000 1.015 137 D HN 0.090 nan 8.370 nan 0.000 0.502 138 D N 1.505 121.902 120.400 -0.004 0.000 2.144 138 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 138 D C 1.000 177.287 176.300 -0.023 0.000 0.984 138 D CA 0.883 54.879 54.000 -0.006 0.000 0.834 138 D CB 0.436 41.233 40.800 -0.005 0.000 0.955 138 D HN 0.467 nan 8.370 nan 0.000 0.465 139 D N 0.076 120.454 120.400 -0.036 0.000 2.097 139 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 139 D C 2.022 178.258 176.300 -0.107 0.000 0.989 139 D CA 1.084 55.048 54.000 -0.058 0.000 0.827 139 D CB -0.564 40.202 40.800 -0.056 0.000 0.966 139 D HN 0.138 nan 8.370 nan 0.000 0.456 140 T N 0.783 115.259 114.554 -0.130 0.000 2.746 140 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 140 T C 2.017 176.565 174.700 -0.254 0.000 1.039 140 T CA 1.437 63.378 62.100 -0.266 0.000 1.142 140 T CB -0.299 68.443 68.868 -0.210 0.000 0.866 140 T HN 0.198 nan 8.240 nan 0.000 0.444 141 A N 1.534 124.331 122.820 -0.038 0.000 1.908 141 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 141 A C 2.088 179.695 177.584 0.038 0.000 1.181 141 A CA 2.211 54.293 52.037 0.076 0.000 0.627 141 A CB -0.896 18.143 19.000 0.064 0.000 0.818 141 A HN 0.539 nan 8.150 nan 0.000 0.445 142 D N -0.509 119.880 120.400 -0.019 0.000 2.144 142 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 142 D C 1.729 178.010 176.300 -0.032 0.000 0.978 142 D CA 1.226 55.216 54.000 -0.016 0.000 0.833 142 D CB -0.186 40.601 40.800 -0.023 0.000 0.961 142 D HN 0.490 nan 8.370 nan 0.000 0.470 143 I N -0.288 120.215 120.570 -0.112 0.000 2.208 143 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 143 I C 1.602 177.669 176.117 -0.083 0.000 1.097 143 I CA 0.671 61.887 61.300 -0.141 0.000 1.363 143 I CB -0.227 37.600 38.000 -0.288 0.000 1.051 143 I HN 0.065 nan 8.210 nan 0.000 0.413 144 F N 0.783 120.712 119.950 -0.034 0.000 2.259 144 F HA -0.140 4.387 4.527 0.000 0.000 0.298 144 F C 2.696 178.444 175.800 -0.087 0.000 1.088 144 F CA 1.177 59.138 58.000 -0.065 0.000 1.358 144 F CB -1.503 37.468 39.000 -0.048 0.000 1.040 144 F HN 0.014 nan 8.300 nan 0.000 0.505 145 T N -0.091 114.531 114.554 0.112 0.000 2.746 145 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 145 T C 2.352 177.047 174.700 -0.008 0.000 1.039 145 T CA 1.350 63.473 62.100 0.038 0.000 1.142 145 T CB -0.643 68.242 68.868 0.028 0.000 0.866 145 T HN 0.250 nan 8.240 nan 0.000 0.444 146 A N 1.531 124.347 122.820 -0.007 0.000 1.902 146 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 146 A C 2.654 180.111 177.584 -0.212 0.000 1.181 146 A CA 1.847 53.879 52.037 -0.008 0.000 0.623 146 A CB -1.133 17.926 19.000 0.098 0.000 0.818 146 A HN 0.505 nan 8.150 nan 0.000 0.443 147 A N -0.926 121.644 122.820 -0.416 0.000 1.902 147 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 147 A C 2.482 179.832 177.584 -0.390 0.000 1.181 147 A CA 2.162 53.689 52.037 -0.850 0.000 0.623 147 A CB -0.917 17.830 19.000 -0.421 0.000 0.818 147 A HN 0.558 nan 8.150 nan 0.000 0.443 148 S N -0.754 114.839 115.700 -0.178 0.000 2.368 148 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 148 S C 2.183 176.726 174.600 -0.096 0.000 1.029 148 S CA 1.339 59.472 58.200 -0.112 0.000 0.988 148 S CB -0.334 62.829 63.200 -0.061 0.000 0.838 148 S HN 0.611 nan 8.310 nan 0.000 0.462 149 R N 0.441 120.891 120.500 -0.083 0.000 2.091 149 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 149 R C 2.779 179.043 176.300 -0.060 0.000 1.136 149 R CA 1.579 57.648 56.100 -0.053 0.000 0.959 149 R CB -0.733 29.552 30.300 -0.025 0.000 0.856 149 R HN 0.412 nan 8.270 nan 0.000 0.437 150 S N 0.696 116.347 115.700 -0.082 0.000 2.368 150 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 150 S C 1.934 176.469 174.600 -0.108 0.000 1.030 150 S CA 1.013 59.179 58.200 -0.056 0.000 0.999 150 S CB -0.097 63.135 63.200 0.053 0.000 0.844 150 S HN 0.192 nan 8.310 nan 0.000 0.459 151 L N 0.929 122.083 121.223 -0.116 0.000 2.027 151 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 151 L C 2.303 179.142 176.870 -0.051 0.000 1.074 151 L CA 1.472 56.262 54.840 -0.084 0.000 0.745 151 L CB -0.567 41.432 42.059 -0.100 0.000 0.898 151 L HN 0.235 nan 8.230 nan 0.000 0.433 152 D N -0.181 120.194 120.400 -0.043 0.000 2.144 152 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 152 D C 2.109 178.433 176.300 0.040 0.000 0.984 152 D CA 1.060 55.060 54.000 -0.001 0.000 0.834 152 D CB -0.021 40.772 40.800 -0.012 0.000 0.955 152 D HN 0.180 nan 8.370 nan 0.000 0.465 153 K N 0.406 120.804 120.400 -0.004 0.000 2.057 153 K HA -0.068 4.251 4.320 -0.000 0.000 0.206 153 K C 1.972 178.446 176.600 -0.209 0.000 1.050 153 K CA 1.190 57.491 56.287 0.023 0.000 0.935 153 K CB -0.023 32.429 32.500 -0.079 0.000 0.715 153 K HN 0.038 nan 8.250 nan 0.000 0.439 154 A N 1.370 123.950 122.820 -0.401 0.000 1.902 154 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 154 A C 2.041 179.370 177.584 -0.425 0.000 1.181 154 A CA 1.302 52.867 52.037 -0.785 0.000 0.623 154 A CB -0.637 17.632 19.000 -1.219 0.000 0.818 154 A HN 0.393 nan 8.150 nan 0.000 0.443 155 L N -1.177 119.959 121.223 -0.145 0.000 2.012 155 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 155 L C 2.209 179.166 176.870 0.146 0.000 1.073 155 L CA 2.543 57.394 54.840 0.018 0.000 0.748 155 L CB -0.824 41.288 42.059 0.089 0.000 0.891 155 L HN 0.683 nan 8.230 nan 0.000 0.431 156 W N -0.244 121.071 121.300 0.026 0.000 2.335 156 W HA -0.266 4.394 4.660 -0.000 0.000 0.311 156 W C 2.214 178.891 176.519 0.264 0.000 1.213 156 W CA 1.583 58.998 57.345 0.117 0.000 1.274 156 W CB -0.935 28.590 29.460 0.107 0.000 1.148 156 W HN 0.181 nan 8.180 nan 0.000 0.498 157 F N 0.682 120.434 119.950 -0.331 0.000 2.120 157 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 157 F C 2.398 178.191 175.800 -0.013 0.000 1.095 157 F CA 1.760 59.534 58.000 -0.376 0.000 1.249 157 F CB -1.413 37.566 39.000 -0.035 0.000 0.995 157 F HN -0.079 nan 8.300 nan 0.000 0.480 158 L N -0.532 120.841 121.223 0.250 0.000 1.988 158 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 158 L C 2.342 179.318 176.870 0.177 0.000 1.071 158 L CA 1.526 56.479 54.840 0.188 0.000 0.744 158 L CB -0.765 41.325 42.059 0.051 0.000 0.893 158 L HN 0.076 nan 8.230 nan 0.000 0.433 159 E N 0.157 120.447 120.200 0.150 0.000 2.110 159 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 159 E C 2.225 178.914 176.600 0.148 0.000 0.988 159 E CA 1.041 57.531 56.400 0.150 0.000 0.804 159 E CB -0.202 29.601 29.700 0.172 0.000 0.745 159 E HN 0.495 nan 8.360 nan 0.000 0.458 160 A N 0.740 123.631 122.820 0.118 0.000 2.076 160 A HA -0.209 4.110 4.320 -0.000 0.000 0.220 160 A C 1.470 179.018 177.584 -0.060 0.000 1.160 160 A CA 1.476 53.533 52.037 0.033 0.000 0.653 160 A CB -0.658 18.265 19.000 -0.128 0.000 0.801 160 A HN 0.262 nan 8.150 nan 0.000 0.455 161 H N -1.243 117.818 119.070 -0.014 0.000 2.495 161 H HA 0.034 4.590 4.556 -0.000 0.000 0.287 161 H C 1.859 177.213 175.328 0.043 0.000 1.033 161 H CA 1.695 57.739 56.048 -0.006 0.000 1.307 161 H CB 0.268 30.018 29.762 -0.020 0.000 1.401 161 H HN 0.458 nan 8.280 nan 0.000 0.555 162 V N -3.036 116.977 119.914 0.165 0.000 3.605 162 V HA 0.090 4.209 4.120 -0.000 0.000 0.284 162 V C 1.465 177.632 176.094 0.121 0.000 1.386 162 V CA 0.141 62.533 62.300 0.154 0.000 1.053 162 V CB 0.458 32.361 31.823 0.132 0.000 0.857 162 V HN 0.158 nan 8.190 nan 0.000 0.436 163 Q N 0.967 120.829 119.800 0.103 0.000 2.291 163 Q HA 0.069 4.409 4.340 -0.000 0.000 0.205 163 Q C 0.338 176.381 176.000 0.072 0.000 0.970 163 Q CA 1.131 56.987 55.803 0.089 0.000 0.876 163 Q CB 0.222 29.021 28.738 0.101 0.000 0.935 163 Q HN 0.708 nan 8.270 nan 0.000 0.455 164 E N -1.357 118.882 120.200 0.065 0.000 2.416 164 E HA 0.154 4.504 4.350 -0.000 0.000 0.273 164 E C -0.248 176.385 176.600 0.054 0.000 0.935 164 E CA -0.070 56.360 56.400 0.050 0.000 0.784 164 E CB 1.773 31.495 29.700 0.036 0.000 1.301 164 E HN -0.006 nan 8.360 nan 0.000 0.454 165 S N 0.069 115.794 115.700 0.043 0.000 2.540 165 S HA 0.073 4.543 4.470 -0.000 0.000 0.218 165 S C 0.472 175.090 174.600 0.031 0.000 0.977 165 S CA -0.164 58.061 58.200 0.040 0.000 0.918 165 S CB -0.136 63.080 63.200 0.026 0.000 0.806 165 S HN 0.544 nan 8.310 nan 0.000 0.496 166 N N 0.000 118.715 118.700 0.025 0.000 1.763 166 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 166 N CA 0.000 53.061 53.050 0.018 0.000 0.885 166 N CB 0.000 38.495 38.487 0.013 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667