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 3gzr_1_A DATA FIRST_RESID 30 DATA SEQUENCE GEGTDAIQAL IQAYFTAWNT NAPERFAEIF WPDGSWVNVV GXHWRGRDQI DATA SEQUENCE VFAHTAFLKT IFKDCKQELV TIEARTIAPG SALAVVTLIQ DAYVTPDGRQ DATA SEQUENCE XPRAHDRLTL LAVEREGVWR FIHGHNTIVN PDAANNDPVL RXK 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 30 G C 0.000 174.859 174.900 -0.068 0.000 0.946 30 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 31 E N -0.686 119.491 120.200 -0.039 0.000 2.058 31 E HA -0.112 4.238 4.350 0.000 0.000 0.194 31 E C 2.375 178.747 176.600 -0.380 0.000 0.997 31 E CA 2.068 58.415 56.400 -0.087 0.000 0.801 31 E CB -0.541 29.223 29.700 0.107 0.000 0.746 31 E HN 0.590 nan 8.360 nan 0.000 0.450 32 G N 0.035 108.596 108.800 -0.398 0.000 2.418 32 G HA2 -0.329 3.632 3.960 0.000 0.000 0.217 32 G HA3 -0.329 3.632 3.960 0.000 0.000 0.217 32 G C 1.725 176.290 174.900 -0.559 0.000 1.158 32 G CA 1.731 46.313 45.100 -0.863 0.000 0.771 32 G HN 0.492 nan 8.290 nan 0.000 0.545 33 T N -0.649 113.739 114.554 -0.275 0.000 2.737 33 T HA -0.104 4.246 4.350 0.000 0.000 0.265 33 T C 1.851 176.430 174.700 -0.201 0.000 1.038 33 T CA 1.649 63.642 62.100 -0.180 0.000 1.144 33 T CB -0.347 68.463 68.868 -0.096 0.000 0.866 33 T HN 0.136 nan 8.240 nan 0.000 0.434 34 D N 2.126 122.398 120.400 -0.212 0.000 2.123 34 D HA 0.023 4.663 4.640 0.000 0.000 0.196 34 D C 2.497 178.646 176.300 -0.250 0.000 0.992 34 D CA 1.525 55.415 54.000 -0.184 0.000 0.833 34 D CB -0.741 39.971 40.800 -0.148 0.000 0.954 34 D HN 0.571 nan 8.370 nan 0.000 0.455 35 A N 0.754 123.307 122.820 -0.446 0.000 1.877 35 A HA -0.123 4.197 4.320 0.000 0.000 0.216 35 A C 2.332 179.693 177.584 -0.371 0.000 1.186 35 A CA 0.892 52.611 52.037 -0.529 0.000 0.620 35 A CB -0.747 17.534 19.000 -1.199 0.000 0.822 35 A HN 0.273 nan 8.150 nan 0.000 0.443 36 I N -0.665 119.699 120.570 -0.345 0.000 2.439 36 I HA -0.273 3.898 4.170 0.000 0.000 0.251 36 I C 2.567 178.656 176.117 -0.047 0.000 1.139 36 I CA 1.253 62.464 61.300 -0.148 0.000 1.438 36 I CB -0.195 37.785 38.000 -0.033 0.000 1.085 36 I HN 0.447 nan 8.210 nan 0.000 0.427 37 Q N 0.493 120.253 119.800 -0.066 0.000 2.096 37 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 37 Q C 2.322 178.323 176.000 0.002 0.000 0.982 37 Q CA 1.961 57.759 55.803 -0.009 0.000 0.850 37 Q CB -0.313 28.407 28.738 -0.029 0.000 0.901 37 Q HN 0.652 nan 8.270 nan 0.000 0.422 38 A N 0.662 123.448 122.820 -0.058 0.000 1.898 38 A HA -0.134 4.186 4.320 0.000 0.000 0.216 38 A C 2.059 179.614 177.584 -0.049 0.000 1.181 38 A CA 0.996 53.004 52.037 -0.049 0.000 0.620 38 A CB -0.595 18.355 19.000 -0.082 0.000 0.819 38 A HN 0.280 nan 8.150 nan 0.000 0.442 39 L N -0.618 120.521 121.223 -0.141 0.000 2.046 39 L HA -0.180 4.160 4.340 0.000 0.000 0.208 39 L C 2.447 179.369 176.870 0.087 0.000 1.077 39 L CA 1.214 55.889 54.840 -0.274 0.000 0.747 39 L CB -0.502 41.036 42.059 -0.868 0.000 0.896 39 L HN 0.371 nan 8.230 nan 0.000 0.432 40 I N -0.928 119.807 120.570 0.275 0.000 2.179 40 I HA -0.278 3.892 4.170 0.000 0.000 0.242 40 I C 2.731 179.117 176.117 0.448 0.000 1.088 40 I CA 1.038 62.614 61.300 0.460 0.000 1.357 40 I CB -0.328 37.895 38.000 0.371 0.000 1.051 40 I HN 0.328 nan 8.210 nan 0.000 0.409 41 Q N 0.582 120.549 119.800 0.278 0.000 2.096 41 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 41 Q C 2.479 178.611 176.000 0.221 0.000 0.982 41 Q CA 1.957 57.905 55.803 0.241 0.000 0.850 41 Q CB -0.495 28.319 28.738 0.127 0.000 0.901 41 Q HN 0.593 nan 8.270 nan 0.000 0.422 42 A N 0.041 122.953 122.820 0.154 0.000 1.902 42 A HA -0.221 4.100 4.320 0.000 0.000 0.217 42 A C 1.995 179.666 177.584 0.144 0.000 1.181 42 A CA 1.474 53.571 52.037 0.099 0.000 0.623 42 A CB -0.910 18.107 19.000 0.028 0.000 0.818 42 A HN 0.448 nan 8.150 nan 0.000 0.443 43 Y N -0.610 119.764 120.300 0.124 0.000 2.145 43 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 43 Y C 1.897 177.797 175.900 0.000 0.000 1.145 43 Y CA 2.089 60.266 58.100 0.128 0.000 1.148 43 Y CB -0.428 38.072 38.460 0.065 0.000 0.981 43 Y HN 0.284 nan 8.280 nan 0.000 0.507 44 F N -0.707 119.509 119.950 0.444 0.000 2.325 44 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 44 F C 2.383 178.294 175.800 0.186 0.000 1.090 44 F CA 1.513 59.697 58.000 0.306 0.000 1.392 44 F CB -0.743 38.398 39.000 0.235 0.000 1.053 44 F HN -0.069 nan 8.300 nan 0.000 0.521 45 T N -0.038 114.645 114.554 0.216 0.000 2.708 45 T HA -0.212 4.138 4.350 0.000 0.000 0.266 45 T C 2.341 177.037 174.700 -0.006 0.000 1.037 45 T CA 1.361 63.521 62.100 0.099 0.000 1.146 45 T CB -0.604 68.294 68.868 0.049 0.000 0.865 45 T HN 0.305 nan 8.240 nan 0.000 0.435 46 A N 1.322 124.053 122.820 -0.150 0.000 1.908 46 A HA -0.130 4.190 4.320 0.000 0.000 0.218 46 A C 2.153 179.541 177.584 -0.326 0.000 1.181 46 A CA 1.388 53.161 52.037 -0.440 0.000 0.627 46 A CB -1.011 17.378 19.000 -1.019 0.000 0.818 46 A HN 0.717 nan 8.150 nan 0.000 0.445 47 W N 1.222 122.369 121.300 -0.256 0.000 2.353 47 W HA -0.152 4.508 4.660 0.000 0.000 0.319 47 W C 1.524 178.053 176.519 0.016 0.000 1.207 47 W CA 1.958 59.294 57.345 -0.015 0.000 1.291 47 W CB -0.536 28.956 29.460 0.052 0.000 1.159 47 W HN 0.386 nan 8.180 nan 0.000 0.478 48 N N -0.153 118.779 118.700 0.388 0.000 2.309 48 N HA -0.124 4.616 4.740 0.000 0.000 0.182 48 N C 1.553 177.124 175.510 0.102 0.000 1.018 48 N CA 2.179 55.396 53.050 0.277 0.000 0.876 48 N CB -0.663 37.982 38.487 0.263 0.000 0.972 48 N HN 0.252 nan 8.380 nan 0.000 0.434 49 T N -2.206 112.365 114.554 0.028 0.000 3.122 49 T HA 0.129 4.479 4.350 0.000 0.000 0.250 49 T C 0.194 174.849 174.700 -0.076 0.000 1.067 49 T CA -0.427 61.659 62.100 -0.024 0.000 0.966 49 T CB -0.212 68.633 68.868 -0.038 0.000 1.002 49 T HN 0.069 nan 8.240 nan 0.000 0.542 50 N N 1.335 119.967 118.700 -0.113 0.000 2.725 50 N HA -0.148 4.593 4.740 0.000 0.000 0.251 50 N C -0.118 175.288 175.510 -0.173 0.000 1.031 50 N CA 0.709 53.664 53.050 -0.158 0.000 0.720 50 N CB -1.349 37.071 38.487 -0.111 0.000 0.930 50 N HN 0.760 nan 8.380 nan 0.000 0.543 51 A N 0.207 122.885 122.820 -0.238 0.000 3.218 51 A HA 0.383 4.703 4.320 0.000 0.000 0.321 51 A C -0.892 176.455 177.584 -0.395 0.000 1.012 51 A CA -0.954 50.930 52.037 -0.256 0.000 0.948 51 A CB 0.645 19.510 19.000 -0.225 0.000 1.050 51 A HN 0.047 nan 8.150 nan 0.000 0.492 52 P HA -0.184 nan 4.420 nan 0.000 0.225 52 P C 1.003 178.215 177.300 -0.146 0.000 1.148 52 P CA 1.025 63.989 63.100 -0.226 0.000 0.779 52 P CB 0.234 31.931 31.700 -0.005 0.000 0.780 53 E N 0.492 120.599 120.200 -0.156 0.000 2.401 53 E HA -0.160 4.191 4.350 0.000 0.000 0.199 53 E C 1.398 177.928 176.600 -0.117 0.000 1.023 53 E CA 0.754 57.092 56.400 -0.104 0.000 0.859 53 E CB -0.572 29.073 29.700 -0.092 0.000 0.780 53 E HN 0.241 nan 8.360 nan 0.000 0.523 54 R N -0.500 119.858 120.500 -0.235 0.000 2.312 54 R HA 0.158 4.498 4.340 0.000 0.000 0.205 54 R C 1.457 177.658 176.300 -0.165 0.000 0.904 54 R CA 0.026 55.995 56.100 -0.220 0.000 1.052 54 R CB -0.282 29.848 30.300 -0.283 0.000 1.014 54 R HN 0.177 nan 8.270 nan 0.000 0.503 55 F N 1.183 121.114 119.950 -0.031 0.000 2.206 55 F HA 0.020 4.547 4.527 0.000 0.000 0.298 55 F C 2.526 178.437 175.800 0.184 0.000 1.090 55 F CA 0.890 58.926 58.000 0.060 0.000 1.323 55 F CB -0.758 38.199 39.000 -0.072 0.000 1.028 55 F HN 0.007 nan 8.300 nan 0.000 0.492 56 A N 0.673 123.648 122.820 0.259 0.000 1.908 56 A HA -0.252 4.068 4.320 0.000 0.000 0.218 56 A C 2.149 179.847 177.584 0.191 0.000 1.181 56 A CA 1.951 54.113 52.037 0.207 0.000 0.627 56 A CB -1.020 18.040 19.000 0.100 0.000 0.818 56 A HN 0.571 nan 8.150 nan 0.000 0.445 57 E N 0.499 120.761 120.200 0.103 0.000 2.338 57 E HA -0.118 4.232 4.350 0.000 0.000 0.197 57 E C 1.534 178.101 176.600 -0.055 0.000 1.007 57 E CA 1.265 57.673 56.400 0.015 0.000 0.849 57 E CB -0.529 29.161 29.700 -0.016 0.000 0.774 57 E HN 0.857 nan 8.360 nan 0.000 0.506 58 I N -2.921 117.652 120.570 0.006 0.000 3.928 58 I HA 0.348 4.518 4.170 0.000 0.000 0.335 58 I C -0.442 175.468 176.117 -0.345 0.000 1.325 58 I CA -0.561 60.617 61.300 -0.204 0.000 1.107 58 I CB 0.005 37.890 38.000 -0.192 0.000 1.014 58 I HN -0.208 nan 8.210 nan 0.000 0.400 59 F N 0.392 120.323 119.950 -0.031 0.000 2.546 59 F HA 0.524 5.051 4.527 0.000 0.000 0.320 59 F C -0.219 175.538 175.800 -0.071 0.000 1.076 59 F CA -0.820 57.201 58.000 0.036 0.000 0.928 59 F CB 0.975 40.085 39.000 0.183 0.000 1.189 59 F HN -0.080 nan 8.300 nan 0.000 0.465 60 W N 3.513 125.026 121.300 0.354 0.000 2.150 60 W HA 0.229 4.889 4.660 -0.000 0.000 0.341 60 W C -1.512 175.151 176.519 0.239 0.000 1.276 60 W CA -1.096 56.392 57.345 0.237 0.000 1.238 60 W CB -0.037 29.538 29.460 0.191 0.000 1.128 60 W HN 0.363 nan 8.180 nan 0.000 0.581 61 P HA -0.210 nan 4.420 nan 0.000 0.218 61 P C 0.728 178.178 177.300 0.250 0.000 1.148 61 P CA 1.738 65.006 63.100 0.281 0.000 0.822 61 P CB 0.067 31.898 31.700 0.217 0.000 0.784 62 D N -1.152 119.414 120.400 0.278 0.000 2.325 62 D HA 0.069 4.709 4.640 0.000 0.000 0.234 62 D C 0.956 177.433 176.300 0.294 0.000 1.122 62 D CA -0.123 54.012 54.000 0.225 0.000 0.850 62 D CB -0.715 40.176 40.800 0.151 0.000 0.921 62 D HN -0.016 nan 8.370 nan 0.000 0.513 63 G N 0.301 109.330 108.800 0.382 0.000 2.636 63 G HA2 0.384 4.344 3.960 0.000 0.000 0.246 63 G HA3 0.384 4.344 3.960 0.000 0.000 0.246 63 G C -0.036 175.104 174.900 0.399 0.000 1.216 63 G CA -0.051 45.327 45.100 0.465 0.000 0.854 63 G HN 0.336 nan 8.290 nan 0.000 0.572 64 S N -0.787 115.222 115.700 0.515 0.000 2.651 64 S HA 0.758 5.228 4.470 0.000 0.000 0.279 64 S C -1.479 173.492 174.600 0.618 0.000 1.148 64 S CA -0.968 57.565 58.200 0.555 0.000 0.837 64 S CB 2.318 65.860 63.200 0.571 0.000 1.138 64 S HN 0.923 nan 8.310 nan 0.000 0.478 65 W N 0.501 121.973 121.300 0.287 0.000 3.363 65 W HA 0.588 5.249 4.660 0.000 0.000 0.306 65 W C -2.556 173.901 176.519 -0.104 0.000 1.253 65 W CA -0.653 56.719 57.345 0.045 0.000 1.195 65 W CB 1.867 31.497 29.460 0.285 0.000 1.366 65 W HN 0.709 nan 8.180 nan 0.000 0.551 66 V N 5.747 125.321 119.914 -0.566 0.000 2.525 66 V HA 0.194 4.314 4.120 0.000 0.000 0.299 66 V C 0.314 176.040 176.094 -0.613 0.000 1.034 66 V CA -0.735 61.181 62.300 -0.641 0.000 0.863 66 V CB 1.346 32.541 31.823 -1.046 0.000 0.999 66 V HN 0.546 nan 8.190 nan 0.000 0.423 67 N N 4.146 122.624 118.700 -0.370 0.000 2.476 67 N HA 0.213 4.953 4.740 0.000 0.000 0.287 67 N C 1.265 176.718 175.510 -0.094 0.000 1.262 67 N CA 0.019 53.010 53.050 -0.097 0.000 0.980 67 N CB 1.174 39.638 38.487 -0.040 0.000 1.163 67 N HN 0.458 nan 8.380 nan 0.000 0.592 68 V N -2.240 117.688 119.914 0.025 0.000 2.867 68 V HA -0.078 4.042 4.120 0.000 0.000 0.260 68 V C 1.478 177.595 176.094 0.038 0.000 1.099 68 V CA 1.719 64.047 62.300 0.046 0.000 1.122 68 V CB -1.248 30.637 31.823 0.102 0.000 0.708 68 V HN 0.562 nan 8.190 nan 0.000 0.490 69 V N -1.861 118.065 119.914 0.020 0.000 3.376 69 V HA 0.816 4.936 4.120 0.000 0.000 0.313 69 V C 1.024 177.109 176.094 -0.016 0.000 1.393 69 V CA -0.094 62.220 62.300 0.023 0.000 1.125 69 V CB -1.270 30.585 31.823 0.052 0.000 1.037 69 V HN 1.310 nan 8.190 nan 0.000 0.440 73 W N 5.120 126.569 121.300 0.248 0.000 2.478 73 W HA 0.463 5.124 4.660 0.001 0.000 0.318 73 W C -0.220 176.339 176.519 0.067 0.000 1.062 73 W CA -0.823 56.584 57.345 0.104 0.000 1.210 73 W CB 1.247 30.803 29.460 0.160 0.000 1.325 73 W HN 0.475 nan 8.180 nan 0.000 0.496 74 R N 1.859 122.458 120.500 0.166 0.000 2.337 74 R HA 0.599 4.939 4.340 0.000 0.000 0.319 74 R C 0.259 176.625 176.300 0.110 0.000 0.954 74 R CA -0.541 55.607 56.100 0.080 0.000 0.840 74 R CB 1.315 31.579 30.300 -0.060 0.000 1.164 74 R HN 0.689 nan 8.270 nan 0.000 0.472 75 G N 1.596 110.487 108.800 0.151 0.000 2.705 75 G HA2 -0.242 3.718 3.960 0.000 0.000 0.686 75 G HA3 -0.242 3.718 3.960 0.000 0.000 0.686 75 G C 0.222 175.178 174.900 0.093 0.000 1.285 75 G CA -0.276 44.897 45.100 0.123 0.000 0.800 75 G HN 0.714 nan 8.290 nan 0.000 0.611 76 R N 0.243 120.797 120.500 0.089 0.000 2.105 76 R HA -0.118 4.222 4.340 0.000 0.000 0.239 76 R C 1.999 178.271 176.300 -0.047 0.000 1.135 76 R CA 2.272 58.377 56.100 0.008 0.000 0.967 76 R CB -0.260 30.094 30.300 0.091 0.000 0.861 76 R HN 0.624 nan 8.270 nan 0.000 0.442 77 D N 0.300 120.696 120.400 -0.007 0.000 2.117 77 D HA -0.173 4.467 4.640 0.000 0.000 0.197 77 D C 1.963 178.234 176.300 -0.048 0.000 0.987 77 D CA 1.214 55.202 54.000 -0.020 0.000 0.829 77 D CB -0.172 40.618 40.800 -0.016 0.000 0.961 77 D HN 0.409 nan 8.370 nan 0.000 0.460 78 Q N -0.047 119.717 119.800 -0.060 0.000 2.084 78 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 78 Q C 2.504 178.365 176.000 -0.231 0.000 0.978 78 Q CA 0.732 56.470 55.803 -0.108 0.000 0.844 78 Q CB -0.026 28.708 28.738 -0.007 0.000 0.898 78 Q HN 0.360 nan 8.270 nan 0.000 0.426 79 I N 0.023 120.499 120.570 -0.156 0.000 2.127 79 I HA -0.294 3.876 4.170 0.000 0.000 0.241 79 I C 2.253 178.123 176.117 -0.412 0.000 1.075 79 I CA 1.073 62.206 61.300 -0.278 0.000 1.334 79 I CB -0.381 37.349 38.000 -0.449 0.000 1.040 79 I HN 0.048 nan 8.210 nan 0.000 0.405 80 V N 0.373 120.085 119.914 -0.337 0.000 2.358 80 V HA -0.287 3.833 4.120 0.000 0.000 0.246 80 V C 2.258 178.239 176.094 -0.187 0.000 1.047 80 V CA 1.821 63.975 62.300 -0.243 0.000 1.035 80 V CB -0.696 31.060 31.823 -0.112 0.000 0.658 80 V HN 0.333 nan 8.190 nan 0.000 0.452 81 F N 1.344 121.113 119.950 -0.302 0.000 2.095 81 F HA -0.190 4.337 4.527 0.000 0.000 0.298 81 F C 2.279 177.816 175.800 -0.439 0.000 1.104 81 F CA 1.690 59.504 58.000 -0.309 0.000 1.232 81 F CB -0.376 38.453 39.000 -0.284 0.000 0.987 81 F HN 0.081 nan 8.300 nan 0.000 0.475 82 A N -0.889 121.634 122.820 -0.495 0.000 1.897 82 A HA -0.175 4.145 4.320 0.000 0.000 0.215 82 A C 1.853 179.046 177.584 -0.652 0.000 1.181 82 A CA 1.777 53.302 52.037 -0.854 0.000 0.620 82 A CB -1.228 16.634 19.000 -1.897 0.000 0.821 82 A HN 0.548 nan 8.150 nan 0.000 0.443 83 H N -0.213 118.483 119.070 -0.623 0.000 2.352 83 H HA -0.085 4.471 4.556 0.000 0.000 0.299 83 H C 2.347 177.500 175.328 -0.291 0.000 1.097 83 H CA 2.210 58.017 56.048 -0.402 0.000 1.311 83 H CB -0.453 28.908 29.762 -0.668 0.000 1.377 83 H HN 0.448 nan 8.280 nan 0.000 0.504 84 T N 0.069 114.500 114.554 -0.205 0.000 2.708 84 T HA -0.175 4.175 4.350 0.000 0.000 0.266 84 T C 2.347 176.841 174.700 -0.343 0.000 1.037 84 T CA 1.255 63.210 62.100 -0.243 0.000 1.146 84 T CB -0.574 68.116 68.868 -0.297 0.000 0.865 84 T HN 0.498 nan 8.240 nan 0.000 0.435 85 A N 1.004 123.507 122.820 -0.528 0.000 1.883 85 A HA -0.029 4.291 4.320 0.000 0.000 0.217 85 A C 1.953 179.300 177.584 -0.394 0.000 1.186 85 A CA 1.459 53.158 52.037 -0.563 0.000 0.624 85 A CB -0.926 17.611 19.000 -0.771 0.000 0.822 85 A HN 0.456 nan 8.150 nan 0.000 0.444 86 F N -0.430 119.374 119.950 -0.242 0.000 2.293 86 F HA 0.083 4.610 4.527 0.000 0.000 0.297 86 F C 1.973 177.654 175.800 -0.199 0.000 1.089 86 F CA 0.560 58.428 58.000 -0.220 0.000 1.377 86 F CB -0.532 38.391 39.000 -0.128 0.000 1.051 86 F HN 0.065 nan 8.300 nan 0.000 0.511 87 L N -0.453 120.738 121.223 -0.053 0.000 2.275 87 L HA -0.183 4.157 4.340 0.000 0.000 0.215 87 L C 2.569 179.363 176.870 -0.126 0.000 1.119 87 L CA 1.051 55.792 54.840 -0.165 0.000 0.790 87 L CB -0.525 41.360 42.059 -0.290 0.000 0.919 87 L HN -0.022 nan 8.230 nan 0.000 0.443 88 K N -0.591 119.730 120.400 -0.132 0.000 2.228 88 K HA -0.068 4.253 4.320 0.000 0.000 0.202 88 K C 1.740 178.290 176.600 -0.084 0.000 1.051 88 K CA 1.355 57.570 56.287 -0.119 0.000 0.960 88 K CB -0.407 32.001 32.500 -0.154 0.000 0.743 88 K HN 0.720 nan 8.250 nan 0.000 0.458 89 T N -1.595 112.915 114.554 -0.073 0.000 3.166 89 T HA 0.190 4.540 4.350 0.000 0.000 0.182 89 T C 1.910 176.576 174.700 -0.055 0.000 0.810 89 T CA 0.345 62.415 62.100 -0.051 0.000 1.441 89 T CB -0.729 68.117 68.868 -0.038 0.000 2.201 89 T HN 0.307 nan 8.240 nan 0.000 0.414 90 I N -1.048 119.446 120.570 -0.127 0.000 2.493 90 I HA 0.146 4.317 4.170 0.000 0.000 0.254 90 I C 1.311 177.313 176.117 -0.192 0.000 1.160 90 I CA 1.475 62.638 61.300 -0.228 0.000 1.445 90 I CB -0.546 37.207 38.000 -0.412 0.000 1.086 90 I HN 0.124 nan 8.210 nan 0.000 0.433 91 F N 1.494 121.429 119.950 -0.024 0.000 2.641 91 F HA 0.315 4.842 4.527 -0.000 0.000 0.302 91 F C 2.073 177.819 175.800 -0.089 0.000 1.098 91 F CA -0.762 57.203 58.000 -0.059 0.000 1.318 91 F CB -0.600 38.311 39.000 -0.148 0.000 1.035 91 F HN 0.046 nan 8.300 nan 0.000 0.551 92 K N 0.775 121.217 120.400 0.070 0.000 2.059 92 K HA -0.216 4.104 4.320 0.000 0.000 0.212 92 K C 0.524 177.153 176.600 0.048 0.000 1.050 92 K CA 2.319 58.615 56.287 0.015 0.000 0.927 92 K CB -0.034 32.470 32.500 0.007 0.000 0.714 92 K HN 0.082 nan 8.250 nan 0.000 0.447 93 D N -0.461 120.001 120.400 0.103 0.000 2.440 93 D HA 0.050 4.690 4.640 0.000 0.000 0.216 93 D C -0.773 175.633 176.300 0.175 0.000 1.150 93 D CA -0.035 54.034 54.000 0.115 0.000 0.832 93 D CB 0.194 41.053 40.800 0.098 0.000 0.992 93 D HN 0.134 nan 8.370 nan 0.000 0.502 94 C N 2.907 122.357 119.300 0.250 0.000 2.200 94 C HA 0.259 4.719 4.460 0.000 0.000 0.328 94 C C 0.246 175.473 174.990 0.396 0.000 1.148 94 C CA -0.764 58.453 59.018 0.333 0.000 1.624 94 C CB -0.848 27.172 27.740 0.466 0.000 2.167 94 C HN -0.058 nan 8.230 nan 0.000 0.484 95 K N 4.550 125.116 120.400 0.276 0.000 2.154 95 K HA 0.366 4.686 4.320 0.000 0.000 0.264 95 K C -0.142 176.544 176.600 0.144 0.000 1.008 95 K CA 0.019 56.462 56.287 0.260 0.000 0.937 95 K CB 0.974 33.566 32.500 0.154 0.000 1.002 95 K HN 0.742 nan 8.250 nan 0.000 0.469 96 Q N 0.983 120.826 119.800 0.071 0.000 2.345 96 Q HA 0.310 4.650 4.340 0.000 0.000 0.268 96 Q C -0.861 175.052 176.000 -0.145 0.000 1.054 96 Q CA -0.617 55.100 55.803 -0.143 0.000 0.835 96 Q CB 2.592 31.122 28.738 -0.346 0.000 1.339 96 Q HN 0.498 nan 8.270 nan 0.000 0.447 97 E N 2.692 122.747 120.200 -0.243 0.000 2.241 97 E HA 0.295 4.645 4.350 0.000 0.000 0.263 97 E C -1.231 175.178 176.600 -0.319 0.000 0.882 97 E CA -0.478 55.789 56.400 -0.221 0.000 0.769 97 E CB 1.149 30.763 29.700 -0.143 0.000 1.185 97 E HN 0.526 nan 8.360 nan 0.000 0.415 98 L N 4.548 125.572 121.223 -0.331 0.000 2.455 98 L HA 0.068 4.409 4.340 0.000 0.000 0.272 98 L C 0.784 177.548 176.870 -0.177 0.000 1.174 98 L CA -0.107 54.550 54.840 -0.305 0.000 0.869 98 L CB 0.915 42.836 42.059 -0.230 0.000 1.130 98 L HN 0.592 nan 8.230 nan 0.000 0.474 99 V N 0.947 120.772 119.914 -0.148 0.000 2.721 99 V HA 0.147 4.267 4.120 0.000 0.000 0.236 99 V C 0.542 176.607 176.094 -0.049 0.000 1.116 99 V CA 0.814 63.066 62.300 -0.080 0.000 1.148 99 V CB 0.844 32.641 31.823 -0.044 0.000 0.886 99 V HN 0.837 nan 8.190 nan 0.000 0.490 100 T N 0.910 115.434 114.554 -0.049 0.000 2.933 100 T HA 0.660 5.010 4.350 0.000 0.000 0.305 100 T C -0.932 173.748 174.700 -0.034 0.000 1.092 100 T CA -0.090 61.992 62.100 -0.032 0.000 1.008 100 T CB 2.476 71.334 68.868 -0.017 0.000 1.102 100 T HN 0.022 nan 8.240 nan 0.000 0.469 101 I N 2.325 122.883 120.570 -0.021 0.000 2.410 101 I HA 0.331 4.501 4.170 0.000 0.000 0.286 101 I C -0.121 175.992 176.117 -0.008 0.000 1.009 101 I CA -0.578 60.717 61.300 -0.008 0.000 1.111 101 I CB 1.736 39.741 38.000 0.008 0.000 1.262 101 I HN 0.579 nan 8.210 nan 0.000 0.443 102 E N 6.168 126.363 120.200 -0.009 0.000 2.103 102 E HA 0.549 4.899 4.350 0.000 0.000 0.254 102 E C -0.558 176.039 176.600 -0.004 0.000 0.940 102 E CA -0.439 55.955 56.400 -0.009 0.000 0.771 102 E CB 1.478 31.171 29.700 -0.013 0.000 1.153 102 E HN 0.653 nan 8.360 nan 0.000 0.428 103 A N 3.932 126.749 122.820 -0.005 0.000 2.325 103 A HA 0.774 5.094 4.320 0.000 0.000 0.333 103 A C -0.185 177.395 177.584 -0.007 0.000 1.155 103 A CA -0.709 51.326 52.037 -0.003 0.000 0.814 103 A CB 0.797 19.789 19.000 -0.013 0.000 1.206 103 A HN 0.697 nan 8.150 nan 0.000 0.482 104 R N 0.147 120.649 120.500 0.003 0.000 2.710 104 R HA 0.611 4.951 4.340 0.000 0.000 0.270 104 R C -1.431 174.886 176.300 0.028 0.000 1.021 104 R CA -0.589 55.516 56.100 0.008 0.000 0.889 104 R CB 0.883 31.190 30.300 0.012 0.000 1.243 104 R HN 0.410 nan 8.270 nan 0.000 0.464 105 T N 2.579 117.154 114.554 0.035 0.000 2.794 105 T HA 0.256 4.606 4.350 0.000 0.000 0.296 105 T C 1.238 175.980 174.700 0.070 0.000 0.949 105 T CA -0.532 61.612 62.100 0.074 0.000 1.101 105 T CB 0.517 69.433 68.868 0.081 0.000 0.905 105 T HN 0.628 nan 8.240 nan 0.000 0.516 106 I N 0.321 120.944 120.570 0.088 0.000 4.035 106 I HA 0.692 4.862 4.170 0.000 0.000 0.321 106 I C 0.641 176.797 176.117 0.065 0.000 1.289 106 I CA -0.401 60.939 61.300 0.067 0.000 1.236 106 I CB 0.276 38.315 38.000 0.064 0.000 1.076 106 I HN 0.531 nan 8.210 nan 0.000 0.418 107 A N 0.893 123.764 122.820 0.085 0.000 2.586 107 A HA 0.688 5.008 4.320 0.000 0.000 0.291 107 A C -2.990 174.650 177.584 0.094 0.000 1.062 107 A CA -1.088 50.991 52.037 0.070 0.000 0.666 107 A CB 0.214 19.246 19.000 0.053 0.000 1.281 107 A HN -0.090 nan 8.150 nan 0.000 0.421 108 P HA 0.342 nan 4.420 nan 0.000 0.263 108 P C 0.965 178.299 177.300 0.057 0.000 1.195 108 P CA 2.209 65.357 63.100 0.079 0.000 0.762 108 P CB 0.533 32.259 31.700 0.043 0.000 0.799 109 G N 1.720 110.579 108.800 0.098 0.000 2.143 109 G HA2 -0.210 3.751 3.960 0.000 0.000 0.249 109 G HA3 -0.210 3.751 3.960 0.000 0.000 0.249 109 G C 0.216 175.101 174.900 -0.026 0.000 0.981 109 G CA 0.190 45.209 45.100 -0.134 0.000 0.665 109 G HN 0.772 nan 8.290 nan 0.000 0.528 110 S N -0.498 115.364 115.700 0.270 0.000 2.614 110 S HA 0.838 5.308 4.470 0.000 0.000 0.288 110 S C -0.142 174.675 174.600 0.361 0.000 1.137 110 S CA 0.657 59.047 58.200 0.316 0.000 0.992 110 S CB 1.375 64.674 63.200 0.165 0.000 1.026 110 S HN 1.821 nan 8.310 nan 0.000 0.486 111 A N 3.786 126.842 122.820 0.392 0.000 2.371 111 A HA 0.838 5.158 4.320 0.000 0.000 0.311 111 A C -1.396 176.291 177.584 0.173 0.000 1.068 111 A CA -0.615 51.546 52.037 0.206 0.000 0.744 111 A CB 1.332 20.360 19.000 0.047 0.000 1.239 111 A HN 0.840 nan 8.150 nan 0.000 0.435 112 L N 2.066 123.354 121.223 0.109 0.000 2.362 112 L HA 0.880 5.220 4.340 0.000 0.000 0.275 112 L C -0.126 176.777 176.870 0.055 0.000 0.998 112 L CA -0.197 54.696 54.840 0.089 0.000 0.820 112 L CB 1.617 43.717 42.059 0.067 0.000 1.270 112 L HN 1.016 nan 8.230 nan 0.000 0.415 113 A N 4.497 127.346 122.820 0.049 0.000 2.365 113 A HA 0.808 5.128 4.320 0.000 0.000 0.318 113 A C -1.453 176.127 177.584 -0.006 0.000 1.091 113 A CA -0.577 51.475 52.037 0.025 0.000 0.763 113 A CB 1.746 20.775 19.000 0.047 0.000 1.248 113 A HN 0.495 nan 8.150 nan 0.000 0.442 114 V N 2.954 122.859 119.914 -0.015 0.000 2.334 114 V HA 0.395 4.515 4.120 0.000 0.000 0.281 114 V C -0.326 175.751 176.094 -0.028 0.000 1.016 114 V CA -0.426 61.854 62.300 -0.034 0.000 0.832 114 V CB 1.204 33.005 31.823 -0.037 0.000 0.999 114 V HN 0.641 nan 8.190 nan 0.000 0.439 115 V N 4.056 123.949 119.914 -0.036 0.000 2.435 115 V HA 0.474 4.594 4.120 0.000 0.000 0.290 115 V C 0.364 176.428 176.094 -0.050 0.000 1.030 115 V CA -0.306 61.973 62.300 -0.036 0.000 0.881 115 V CB 2.046 33.859 31.823 -0.016 0.000 0.983 115 V HN 0.879 nan 8.190 nan 0.000 0.445 116 T N 6.848 121.371 114.554 -0.052 0.000 2.771 116 T HA 0.726 5.076 4.350 0.000 0.000 0.281 116 T C -0.400 174.239 174.700 -0.102 0.000 0.982 116 T CA -0.265 61.815 62.100 -0.034 0.000 0.978 116 T CB 0.805 69.684 68.868 0.019 0.000 0.930 116 T HN 0.608 nan 8.240 nan 0.000 0.447 117 L N 0.792 121.931 121.223 -0.141 0.000 2.327 117 L HA 0.823 5.163 4.340 0.000 0.000 0.258 117 L C -1.165 175.527 176.870 -0.296 0.000 1.024 117 L CA -1.346 53.336 54.840 -0.263 0.000 0.825 117 L CB 1.577 43.405 42.059 -0.384 0.000 1.386 117 L HN 0.458 nan 8.230 nan 0.000 0.417 118 I N 1.456 121.814 120.570 -0.354 0.000 2.362 118 I HA 0.401 4.571 4.170 0.000 0.000 0.289 118 I C -0.466 175.523 176.117 -0.213 0.000 0.994 118 I CA -0.243 60.833 61.300 -0.373 0.000 1.158 118 I CB 1.758 39.501 38.000 -0.427 0.000 1.315 118 I HN 0.711 nan 8.210 nan 0.000 0.451 119 Q N 5.017 124.737 119.800 -0.133 0.000 2.256 119 Q HA 0.245 4.586 4.340 0.000 0.000 0.257 119 Q C -0.949 175.077 176.000 0.045 0.000 0.936 119 Q CA -0.861 54.907 55.803 -0.058 0.000 0.903 119 Q CB 1.586 30.296 28.738 -0.047 0.000 1.263 119 Q HN 0.468 nan 8.270 nan 0.000 0.440 120 D N 1.641 122.099 120.400 0.097 0.000 2.378 120 D HA 0.156 4.796 4.640 0.000 0.000 0.238 120 D C -0.279 176.175 176.300 0.257 0.000 1.180 120 D CA 0.261 54.352 54.000 0.151 0.000 0.895 120 D CB 0.625 41.530 40.800 0.175 0.000 1.192 120 D HN 0.691 nan 8.370 nan 0.000 0.438 121 A N 0.957 123.892 122.820 0.191 0.000 2.507 121 A HA 0.404 4.724 4.320 0.000 0.000 0.235 121 A C -0.544 177.230 177.584 0.317 0.000 1.070 121 A CA 0.273 52.414 52.037 0.173 0.000 0.768 121 A CB -0.232 18.814 19.000 0.076 0.000 1.011 121 A HN 0.582 nan 8.150 nan 0.000 0.502 122 Y N -2.351 118.031 120.300 0.137 0.000 2.725 122 Y HA 0.633 5.183 4.550 0.000 0.000 0.333 122 Y C -1.141 174.806 175.900 0.078 0.000 1.242 122 Y CA -1.545 56.641 58.100 0.143 0.000 1.059 122 Y CB 0.642 39.262 38.460 0.267 0.000 1.306 122 Y HN 0.449 nan 8.280 nan 0.000 0.454 123 V N 2.069 122.080 119.914 0.162 0.000 2.495 123 V HA 0.523 4.644 4.120 0.000 0.000 0.298 123 V C 0.195 176.354 176.094 0.108 0.000 1.031 123 V CA -0.293 62.029 62.300 0.037 0.000 0.871 123 V CB 1.587 33.432 31.823 0.037 0.000 0.988 123 V HN 1.048 nan 8.190 nan 0.000 0.432 124 T N 2.692 117.273 114.554 0.045 0.000 2.802 124 T HA 0.204 4.554 4.350 0.000 0.000 0.305 124 T C -1.619 173.108 174.700 0.045 0.000 1.053 124 T CA -1.126 61.016 62.100 0.070 0.000 1.058 124 T CB 0.805 69.702 68.868 0.048 0.000 0.988 124 T HN 0.462 nan 8.240 nan 0.000 0.539 125 P HA 0.071 nan 4.420 nan 0.000 0.218 125 P C 1.065 178.391 177.300 0.043 0.000 1.148 125 P CA 1.721 64.855 63.100 0.057 0.000 0.822 125 P CB -0.394 31.365 31.700 0.098 0.000 0.784 126 D N -1.741 118.684 120.400 0.042 0.000 2.336 126 D HA 0.366 5.006 4.640 0.000 0.000 0.228 126 D C 1.305 177.617 176.300 0.020 0.000 1.120 126 D CA 0.359 54.377 54.000 0.031 0.000 0.839 126 D CB -1.003 39.817 40.800 0.033 0.000 0.932 126 D HN 0.211 nan 8.370 nan 0.000 0.509 127 G N 0.534 109.344 108.800 0.017 0.000 2.141 127 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 127 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 127 G C 0.467 175.364 174.900 -0.005 0.000 0.982 127 G CA 0.001 45.105 45.100 0.008 0.000 0.662 127 G HN 0.677 nan 8.290 nan 0.000 0.527 128 R N 0.196 120.689 120.500 -0.013 0.000 2.340 128 R HA 0.497 4.837 4.340 0.000 0.000 0.300 128 R C 0.596 176.851 176.300 -0.075 0.000 1.069 128 R CA -0.459 55.620 56.100 -0.035 0.000 0.984 128 R CB 0.893 31.174 30.300 -0.032 0.000 1.003 128 R HN 0.371 nan 8.270 nan 0.000 0.459 132 R N 0.921 121.447 120.500 0.043 0.000 2.583 132 R HA 0.513 4.853 4.340 0.000 0.000 0.274 132 R C -0.465 175.874 176.300 0.064 0.000 0.998 132 R CA 0.816 56.955 56.100 0.064 0.000 1.081 132 R CB -0.250 30.079 30.300 0.048 0.000 0.940 132 R HN 0.693 nan 8.270 nan 0.000 0.413 133 A N 3.484 126.345 122.820 0.069 0.000 2.612 133 A HA 0.367 4.687 4.320 0.000 0.000 0.293 133 A C -1.698 175.930 177.584 0.075 0.000 1.075 133 A CA -0.883 51.216 52.037 0.103 0.000 0.680 133 A CB 0.964 20.022 19.000 0.097 0.000 1.279 133 A HN 0.861 nan 8.150 nan 0.000 0.411 134 H N 0.998 120.064 119.070 -0.007 0.000 2.582 134 H HA 0.498 5.054 4.556 0.000 0.000 0.345 134 H C -0.796 174.518 175.328 -0.023 0.000 1.104 134 H CA 0.680 56.712 56.048 -0.026 0.000 1.390 134 H CB 0.676 30.419 29.762 -0.032 0.000 1.461 134 H HN 0.541 nan 8.280 nan 0.000 0.551 135 D N 1.250 121.681 120.400 0.052 0.000 2.340 135 D HA 0.324 4.964 4.640 0.000 0.000 0.240 135 D C -0.232 176.071 176.300 0.005 0.000 1.001 135 D CA -0.782 53.230 54.000 0.019 0.000 0.888 135 D CB 1.964 42.752 40.800 -0.021 0.000 1.310 135 D HN 0.292 nan 8.370 nan 0.000 0.474 136 R N 1.041 121.537 120.500 -0.008 0.000 2.337 136 R HA 0.486 4.826 4.340 0.000 0.000 0.319 136 R C -1.604 174.663 176.300 -0.054 0.000 0.954 136 R CA -0.696 55.386 56.100 -0.030 0.000 0.840 136 R CB 0.393 30.674 30.300 -0.033 0.000 1.164 136 R HN 0.285 nan 8.270 nan 0.000 0.472 137 L N 3.187 124.369 121.223 -0.069 0.000 2.325 137 L HA 0.551 4.891 4.340 0.000 0.000 0.281 137 L C -0.871 175.916 176.870 -0.138 0.000 1.004 137 L CA 0.099 54.873 54.840 -0.110 0.000 0.823 137 L CB 2.159 44.174 42.059 -0.073 0.000 1.236 137 L HN 0.574 nan 8.230 nan 0.000 0.415 138 T N 6.368 120.812 114.554 -0.184 0.000 2.817 138 T HA 0.584 4.934 4.350 0.000 0.000 0.293 138 T C -0.314 174.237 174.700 -0.249 0.000 0.964 138 T CA 0.002 62.003 62.100 -0.164 0.000 1.085 138 T CB 0.366 69.156 68.868 -0.131 0.000 0.921 138 T HN 0.459 nan 8.240 nan 0.000 0.502 139 L N 3.973 125.097 121.223 -0.165 0.000 2.386 139 L HA 0.598 4.938 4.340 0.000 0.000 0.271 139 L C -0.860 176.031 176.870 0.035 0.000 0.993 139 L CA -0.853 53.868 54.840 -0.199 0.000 0.819 139 L CB 1.776 43.642 42.059 -0.321 0.000 1.294 139 L HN 0.377 nan 8.230 nan 0.000 0.414 140 L N 2.933 124.242 121.223 0.143 0.000 2.356 140 L HA 0.829 5.169 4.340 0.000 0.000 0.277 140 L C -0.320 176.799 176.870 0.416 0.000 0.996 140 L CA -0.547 54.450 54.840 0.262 0.000 0.822 140 L CB 1.931 44.145 42.059 0.259 0.000 1.256 140 L HN 0.668 nan 8.230 nan 0.000 0.413 141 A N 3.267 126.337 122.820 0.417 0.000 2.365 141 A HA 0.879 5.199 4.320 0.000 0.000 0.318 141 A C -0.656 177.249 177.584 0.536 0.000 1.091 141 A CA -0.585 51.743 52.037 0.484 0.000 0.763 141 A CB 1.965 21.203 19.000 0.397 0.000 1.248 141 A HN 0.525 nan 8.150 nan 0.000 0.442 142 V N -0.475 119.759 119.914 0.534 0.000 2.914 142 V HA 0.735 4.855 4.120 0.000 0.000 0.314 142 V C -0.399 175.775 176.094 0.133 0.000 1.084 142 V CA -0.760 61.713 62.300 0.288 0.000 0.963 142 V CB 1.679 33.590 31.823 0.147 0.000 1.025 142 V HN 0.959 nan 8.190 nan 0.000 0.432 143 E N 2.522 122.417 120.200 -0.509 0.000 2.174 143 E HA 0.588 4.938 4.350 0.000 0.000 0.282 143 E C -0.838 175.523 176.600 -0.398 0.000 0.992 143 E CA -0.782 55.131 56.400 -0.812 0.000 0.803 143 E CB 1.200 29.931 29.700 -1.615 0.000 1.090 143 E HN 0.752 nan 8.360 nan 0.000 0.396 144 R N 3.501 123.872 120.500 -0.215 0.000 2.538 144 R HA 0.166 4.506 4.340 0.000 0.000 0.292 144 R C -0.851 175.385 176.300 -0.106 0.000 1.008 144 R CA -0.764 55.168 56.100 -0.280 0.000 0.896 144 R CB 1.506 31.412 30.300 -0.656 0.000 1.187 144 R HN 0.542 nan 8.270 nan 0.000 0.440 145 E N 1.125 121.260 120.200 -0.110 0.000 2.440 145 E HA -0.255 4.096 4.350 0.000 0.000 0.246 145 E C 0.656 177.249 176.600 -0.012 0.000 1.165 145 E CA 1.362 57.736 56.400 -0.043 0.000 0.726 145 E CB -1.431 28.264 29.700 -0.009 0.000 1.271 145 E HN 1.211 nan 8.360 nan 0.000 0.397 146 G N -2.025 106.740 108.800 -0.057 0.000 2.179 146 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 146 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 146 G C 0.305 175.211 174.900 0.009 0.000 0.977 146 G CA 0.303 45.386 45.100 -0.029 0.000 0.641 146 G HN 0.395 nan 8.290 nan 0.000 0.533 147 V N -0.202 119.728 119.914 0.027 0.000 2.555 147 V HA 0.744 4.864 4.120 0.000 0.000 0.302 147 V C -0.304 175.874 176.094 0.140 0.000 1.038 147 V CA -0.928 61.454 62.300 0.137 0.000 0.887 147 V CB 1.494 33.438 31.823 0.203 0.000 0.991 147 V HN 0.285 nan 8.190 nan 0.000 0.434 148 W N 4.207 125.559 121.300 0.085 0.000 2.478 148 W HA 0.808 5.468 4.660 -0.000 0.000 0.318 148 W C 0.325 176.701 176.519 -0.238 0.000 1.062 148 W CA -0.449 56.930 57.345 0.056 0.000 1.210 148 W CB 1.240 30.692 29.460 -0.013 0.000 1.325 148 W HN 0.340 nan 8.180 nan 0.000 0.496 149 R N 1.412 121.841 120.500 -0.119 0.000 2.799 149 R HA 0.509 4.849 4.340 0.000 0.000 0.270 149 R C -1.236 174.909 176.300 -0.258 0.000 1.010 149 R CA -1.349 54.380 56.100 -0.618 0.000 0.916 149 R CB 1.513 30.942 30.300 -1.452 0.000 1.228 149 R HN 0.140 nan 8.270 nan 0.000 0.469 150 F N 0.939 120.736 119.950 -0.256 0.000 2.518 150 F HA 0.123 4.650 4.527 0.000 0.000 0.359 150 F C 1.494 177.443 175.800 0.249 0.000 1.118 150 F CA -0.164 57.788 58.000 -0.081 0.000 1.287 150 F CB 0.347 39.074 39.000 -0.455 0.000 1.132 150 F HN 0.450 nan 8.300 nan 0.000 0.587 151 I N 0.935 121.880 120.570 0.626 0.000 4.139 151 I HA 0.151 4.321 4.170 0.000 0.000 0.320 151 I C -0.554 175.927 176.117 0.607 0.000 1.290 151 I CA 0.543 62.215 61.300 0.620 0.000 1.253 151 I CB -0.135 38.165 38.000 0.500 0.000 1.122 151 I HN 0.641 nan 8.210 nan 0.000 0.421 152 H N -1.113 118.191 119.070 0.390 0.000 3.094 152 H HA 0.630 5.186 4.556 0.000 0.000 0.346 152 H C -0.674 174.681 175.328 0.045 0.000 1.238 152 H CA -0.424 55.782 56.048 0.264 0.000 1.209 152 H CB 1.283 31.139 29.762 0.157 0.000 1.911 152 H HN -0.019 nan 8.280 nan 0.000 0.540 153 G N 1.398 109.772 108.800 -0.710 0.000 2.563 153 G HA2 0.510 4.470 3.960 0.000 0.000 0.302 153 G HA3 0.510 4.470 3.960 0.000 0.000 0.302 153 G C -1.944 171.997 174.900 -1.598 0.000 1.301 153 G CA -0.638 43.643 45.100 -1.366 0.000 0.965 153 G HN 0.793 nan 8.290 nan 0.000 0.480 154 H N 0.471 118.845 119.070 -1.161 0.000 3.083 154 H HA 0.444 5.000 4.556 -0.000 0.000 0.339 154 H C -1.290 173.730 175.328 -0.513 0.000 1.020 154 H CA -0.725 54.860 56.048 -0.772 0.000 1.360 154 H CB 1.633 31.144 29.762 -0.418 0.000 1.811 154 H HN 0.456 nan 8.280 nan 0.000 0.493 155 N N 2.608 121.220 118.700 -0.146 0.000 2.319 155 N HA 0.451 5.191 4.740 0.000 0.000 0.305 155 N C -1.508 174.037 175.510 0.059 0.000 1.103 155 N CA -0.249 52.776 53.050 -0.042 0.000 0.815 155 N CB 2.309 40.785 38.487 -0.018 0.000 1.288 155 N HN 0.604 nan 8.380 nan 0.000 0.493 156 T N 1.967 116.539 114.554 0.029 0.000 2.952 156 T HA 0.482 4.832 4.350 0.000 0.000 0.305 156 T C 0.077 174.793 174.700 0.027 0.000 1.064 156 T CA -0.489 61.630 62.100 0.032 0.000 1.008 156 T CB 0.877 69.748 68.868 0.005 0.000 1.078 156 T HN 0.305 nan 8.240 nan 0.000 0.459 157 I N 2.294 122.890 120.570 0.042 0.000 2.529 157 I HA 0.205 4.375 4.170 0.000 0.000 0.284 157 I C 0.233 176.370 176.117 0.034 0.000 1.082 157 I CA -0.660 60.670 61.300 0.051 0.000 1.406 157 I CB 0.911 38.953 38.000 0.070 0.000 1.405 157 I HN 0.271 nan 8.210 nan 0.000 0.548 158 V N 6.291 126.229 119.914 0.040 0.000 2.470 158 V HA 0.032 4.152 4.120 0.000 0.000 0.276 158 V C 0.529 176.630 176.094 0.013 0.000 1.040 158 V CA -0.365 61.945 62.300 0.018 0.000 1.008 158 V CB 0.784 32.617 31.823 0.016 0.000 0.990 158 V HN 0.652 nan 8.190 nan 0.000 0.477 159 N N 8.234 126.933 118.700 -0.002 0.000 2.406 159 N HA 0.214 4.954 4.740 0.000 0.000 0.251 159 N C -1.090 174.408 175.510 -0.019 0.000 1.069 159 N CA -1.830 51.218 53.050 -0.004 0.000 0.947 159 N CB 1.789 40.273 38.487 -0.005 0.000 1.111 159 N HN 0.360 nan 8.380 nan 0.000 0.497 160 P HA -0.021 nan 4.420 nan 0.000 0.225 160 P C 0.118 177.401 177.300 -0.029 0.000 1.156 160 P CA 0.768 63.846 63.100 -0.036 0.000 0.787 160 P CB 0.607 32.292 31.700 -0.026 0.000 0.802 161 D N 0.276 120.665 120.400 -0.019 0.000 2.269 161 D HA -0.003 4.637 4.640 0.000 0.000 0.208 161 D C 1.876 178.165 176.300 -0.018 0.000 0.963 161 D CA 0.969 54.959 54.000 -0.016 0.000 0.864 161 D CB -0.127 40.666 40.800 -0.011 0.000 0.936 161 D HN 0.207 nan 8.370 nan 0.000 0.505 162 A N 0.644 123.452 122.820 -0.021 0.000 2.095 162 A HA 0.327 4.647 4.320 0.000 0.000 0.212 162 A C 2.220 179.788 177.584 -0.027 0.000 1.162 162 A CA 0.891 52.916 52.037 -0.021 0.000 0.753 162 A CB -0.054 18.934 19.000 -0.019 0.000 0.840 162 A HN 0.156 nan 8.150 nan 0.000 0.468 163 A N 1.015 123.815 122.820 -0.034 0.000 1.940 163 A HA -0.202 4.118 4.320 0.000 0.000 0.219 163 A C 1.758 179.319 177.584 -0.037 0.000 1.176 163 A CA 1.750 53.762 52.037 -0.042 0.000 0.631 163 A CB -0.574 18.390 19.000 -0.059 0.000 0.814 163 A HN 0.495 nan 8.150 nan 0.000 0.446 164 N N 0.765 119.446 118.700 -0.032 0.000 2.453 164 N HA -0.073 4.667 4.740 0.000 0.000 0.183 164 N C 0.539 176.035 175.510 -0.024 0.000 1.041 164 N CA 0.739 53.773 53.050 -0.028 0.000 0.900 164 N CB -0.367 38.105 38.487 -0.025 0.000 0.961 164 N HN 0.515 nan 8.380 nan 0.000 0.443 165 N N 1.036 119.722 118.700 -0.022 0.000 2.314 165 N HA -0.056 4.684 4.740 0.000 0.000 0.200 165 N C -0.275 175.222 175.510 -0.021 0.000 1.135 165 N CA 0.040 53.079 53.050 -0.019 0.000 0.835 165 N CB 0.209 38.686 38.487 -0.017 0.000 0.989 165 N HN 0.169 nan 8.380 nan 0.000 0.478 166 D N 2.210 122.595 120.400 -0.024 0.000 2.382 166 D HA 0.037 4.677 4.640 0.000 0.000 0.259 166 D C -1.379 174.908 176.300 -0.022 0.000 1.224 166 D CA -1.613 52.372 54.000 -0.025 0.000 0.894 166 D CB 1.467 42.250 40.800 -0.029 0.000 1.127 166 D HN 0.063 nan 8.370 nan 0.000 0.487 167 P HA -0.136 nan 4.420 nan 0.000 0.220 167 P C 1.516 178.805 177.300 -0.017 0.000 1.148 167 P CA 0.658 63.747 63.100 -0.017 0.000 0.803 167 P CB -0.070 31.620 31.700 -0.017 0.000 0.782 168 V N -3.133 116.769 119.914 -0.019 0.000 2.913 168 V HA -0.159 3.961 4.120 0.000 0.000 0.260 168 V C 2.029 178.113 176.094 -0.018 0.000 1.098 168 V CA 1.296 63.585 62.300 -0.018 0.000 1.121 168 V CB -1.749 30.062 31.823 -0.020 0.000 0.714 168 V HN -0.002 nan 8.190 nan 0.000 0.487 169 L N 0.695 121.906 121.223 -0.019 0.000 2.353 169 L HA -0.032 4.308 4.340 0.000 0.000 0.220 169 L C 1.991 178.852 176.870 -0.016 0.000 1.133 169 L CA 1.343 56.172 54.840 -0.018 0.000 0.798 169 L CB -0.581 41.466 42.059 -0.020 0.000 0.922 169 L HN 0.587 nan 8.230 nan 0.000 0.445 172 K N 0.000 120.395 120.400 -0.009 0.000 2.780 172 K HA 0.000 4.320 4.320 0.000 0.000 0.191 172 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 172 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543