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 2j9n_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.105 176.117 -0.020 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 4.310 124.227 119.914 0.005 0.000 2.394 17 V HA 0.680 4.799 4.120 -0.001 0.000 0.282 17 V C 1.150 177.252 176.094 0.013 0.000 1.031 17 V CA 0.569 62.869 62.300 0.001 0.000 0.881 17 V CB 1.274 33.102 31.823 0.010 0.000 0.982 17 V HN 1.136 nan 8.190 nan 0.000 0.451 18 G N 3.591 112.393 108.800 0.003 0.000 2.147 18 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.244 18 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.244 18 G C 0.449 175.368 174.900 0.032 0.000 1.005 18 G CA 0.240 45.342 45.100 0.003 0.000 0.713 18 G HN 1.281 nan 8.290 nan 0.000 0.515 19 G N -0.714 108.111 108.800 0.041 0.000 2.782 19 G HA2 0.884 4.843 3.960 -0.001 0.000 0.201 19 G HA3 0.884 4.843 3.960 -0.001 0.000 0.201 19 G C -0.374 174.616 174.900 0.150 0.000 1.374 19 G CA -0.344 44.810 45.100 0.091 0.000 1.039 19 G HN 1.338 nan 8.290 nan 0.000 0.576 20 Y N -2.959 117.319 120.300 -0.036 0.000 2.588 20 Y HA 0.675 5.224 4.550 -0.001 0.000 0.343 20 Y C -0.222 175.647 175.900 -0.050 0.000 1.065 20 Y CA -1.490 56.588 58.100 -0.037 0.000 1.038 20 Y CB 0.586 39.028 38.460 -0.030 0.000 1.297 20 Y HN 0.396 nan 8.280 nan 0.000 0.467 21 T N 1.997 116.568 114.554 0.029 0.000 2.784 21 T HA 0.066 4.416 4.350 -0.001 0.000 0.291 21 T C 0.889 175.551 174.700 -0.063 0.000 0.942 21 T CA -0.119 61.945 62.100 -0.059 0.000 1.161 21 T CB 0.083 68.957 68.868 0.009 0.000 0.885 21 T HN 0.932 nan 8.240 nan 0.000 0.534 22 c N 2.753 121.214 118.600 -0.231 0.000 2.413 22 c HA 0.298 4.867 4.570 -0.001 0.000 0.276 22 c C 1.702 175.786 174.090 -0.010 0.000 1.248 22 c CA 0.458 56.678 56.329 -0.182 0.000 1.742 22 c CB -1.657 40.700 42.510 -0.255 0.000 2.017 22 c HN 1.246 nan 8.230 nan 0.000 0.481 23 G N -0.599 108.186 108.800 -0.026 0.000 3.069 23 G HA2 0.412 4.371 3.960 -0.001 0.000 0.686 23 G HA3 0.412 4.371 3.960 -0.001 0.000 0.686 23 G C -0.439 174.453 174.900 -0.014 0.000 1.161 23 G CA -0.477 44.625 45.100 0.003 0.000 0.804 23 G HN 1.094 nan 8.290 nan 0.000 0.608 24 A N 1.706 124.529 122.820 0.005 0.000 2.566 24 A HA 0.490 4.810 4.320 -0.001 0.000 0.245 24 A C 1.412 178.998 177.584 0.003 0.000 1.056 24 A CA 1.357 53.402 52.037 0.012 0.000 0.757 24 A CB -0.544 18.471 19.000 0.026 0.000 0.979 24 A HN 2.218 nan 8.150 nan 0.000 0.508 25 N N 0.179 118.877 118.700 -0.003 0.000 2.741 25 N HA -0.238 4.501 4.740 -0.001 0.000 0.251 25 N C 0.797 176.288 175.510 -0.032 0.000 1.112 25 N CA 1.316 54.358 53.050 -0.012 0.000 0.750 25 N CB -1.619 36.873 38.487 0.009 0.000 1.119 25 N HN 0.976 nan 8.380 nan 0.000 0.561 26 T N -4.103 110.423 114.554 -0.047 0.000 3.088 26 T HA 0.174 4.524 4.350 -0.001 0.000 0.259 26 T C 0.603 175.251 174.700 -0.086 0.000 1.122 26 T CA 0.506 62.583 62.100 -0.038 0.000 1.095 26 T CB 0.388 69.248 68.868 -0.014 0.000 0.930 26 T HN 0.062 nan 8.240 nan 0.000 0.508 27 V N 3.591 123.391 119.914 -0.189 0.000 2.271 27 V HA 0.304 4.424 4.120 -0.001 0.000 0.259 27 V C -1.688 174.097 176.094 -0.515 0.000 1.030 27 V CA -1.616 60.427 62.300 -0.430 0.000 0.957 27 V CB 1.033 32.569 31.823 -0.479 0.000 1.186 27 V HN 0.209 nan 8.190 nan 0.000 0.471 28 P HA -0.093 nan 4.420 nan 0.000 0.237 28 P C 0.927 178.196 177.300 -0.052 0.000 1.178 28 P CA 0.880 63.914 63.100 -0.109 0.000 0.766 28 P CB 0.066 31.774 31.700 0.014 0.000 0.876 29 Y N -1.395 118.932 120.300 0.045 0.000 2.482 29 Y HA 0.373 4.922 4.550 -0.001 0.000 0.270 29 Y C 1.160 177.099 175.900 0.066 0.000 1.152 29 Y CA -1.034 57.098 58.100 0.053 0.000 1.292 29 Y CB -1.252 37.235 38.460 0.045 0.000 1.070 29 Y HN -0.164 nan 8.280 nan 0.000 0.528 30 Q N 2.820 122.467 119.800 -0.255 0.000 2.297 30 Q HA 0.405 4.744 4.340 -0.001 0.000 0.267 30 Q C -0.454 175.622 176.000 0.127 0.000 1.006 30 Q CA -0.368 55.403 55.803 -0.054 0.000 0.896 30 Q CB 1.120 29.730 28.738 -0.213 0.000 1.186 30 Q HN 0.351 nan 8.270 nan 0.000 0.392 31 V N 0.914 120.946 119.914 0.196 0.000 2.960 31 V HA 0.805 4.925 4.120 -0.001 0.000 0.315 31 V C -0.521 175.737 176.094 0.274 0.000 1.087 31 V CA -0.839 61.581 62.300 0.200 0.000 0.982 31 V CB 1.956 33.840 31.823 0.102 0.000 1.039 31 V HN 0.725 nan 8.190 nan 0.000 0.437 32 S N 2.687 118.449 115.700 0.103 0.000 2.451 32 S HA 0.698 5.167 4.470 -0.001 0.000 0.301 32 S C -0.617 173.859 174.600 -0.206 0.000 1.116 32 S CA -0.726 57.452 58.200 -0.037 0.000 1.093 32 S CB 0.483 63.456 63.200 -0.379 0.000 1.017 32 S HN 0.745 nan 8.310 nan 0.000 0.482 33 L N 5.261 126.231 121.223 -0.421 0.000 2.265 33 L HA 0.498 4.837 4.340 -0.001 0.000 0.288 33 L C 0.407 176.848 176.870 -0.715 0.000 1.058 33 L CA -0.632 53.835 54.840 -0.622 0.000 0.809 33 L CB 0.873 42.372 42.059 -0.933 0.000 1.179 33 L HN 0.629 nan 8.230 nan 0.000 0.429 34 N N 1.505 120.011 118.700 -0.324 0.000 2.314 34 N HA 0.211 4.950 4.740 -0.001 0.000 0.294 34 N C -0.947 174.498 175.510 -0.109 0.000 1.029 34 N CA -0.128 52.788 53.050 -0.223 0.000 0.845 34 N CB 2.194 40.487 38.487 -0.325 0.000 1.321 34 N HN 0.423 nan 8.380 nan 0.000 0.481 35 S N 1.967 117.495 115.700 -0.287 0.000 2.668 35 S HA 0.423 4.893 4.470 -0.001 0.000 0.244 35 S C 0.770 175.002 174.600 -0.613 0.000 1.140 35 S CA 0.281 58.193 58.200 -0.480 0.000 1.134 35 S CB -0.768 62.015 63.200 -0.694 0.000 0.954 35 S HN 0.914 nan 8.310 nan 0.000 0.490 36 G N 1.384 109.944 108.800 -0.400 0.000 2.194 36 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.236 36 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.236 36 G C -0.248 174.627 174.900 -0.043 0.000 0.987 36 G CA 0.387 45.376 45.100 -0.186 0.000 0.635 36 G HN 1.115 nan 8.290 nan 0.000 0.520 37 Y N -2.556 117.720 120.300 -0.041 0.000 2.620 37 Y HA 0.665 5.215 4.550 -0.001 0.000 0.331 37 Y C -0.373 175.536 175.900 0.013 0.000 1.173 37 Y CA -1.377 56.706 58.100 -0.028 0.000 1.076 37 Y CB 0.083 38.527 38.460 -0.028 0.000 1.336 37 Y HN 0.439 nan 8.280 nan 0.000 0.459 38 H N 2.878 121.955 119.070 0.012 0.000 3.004 38 H HA 0.237 4.792 4.556 -0.001 0.000 0.316 38 H C -0.005 175.418 175.328 0.157 0.000 1.014 38 H CA 0.818 56.821 56.048 -0.076 0.000 1.454 38 H CB 0.484 30.134 29.762 -0.186 0.000 1.472 38 H HN 0.680 nan 8.280 nan 0.000 0.571 39 F N 1.116 120.693 119.950 -0.621 0.000 2.831 39 F HA 0.440 4.966 4.527 -0.001 0.000 0.334 39 F C -0.542 175.035 175.800 -0.372 0.000 1.071 39 F CA -0.690 57.122 58.000 -0.313 0.000 1.172 39 F CB 0.037 38.984 39.000 -0.088 0.000 1.054 39 F HN 0.477 nan 8.300 nan 0.000 0.572 40 c N 0.513 118.430 118.600 -1.138 0.000 3.292 40 c HA 0.718 5.287 4.570 -0.001 0.000 0.338 40 c C 0.624 174.494 174.090 -0.367 0.000 1.323 40 c CA -0.629 55.369 56.329 -0.552 0.000 1.232 40 c CB 1.115 43.350 42.510 -0.458 0.000 1.517 40 c HN 0.703 nan 8.230 nan 0.000 0.470 41 G N -0.021 108.776 108.800 -0.005 0.000 2.535 41 G HA2 0.791 4.750 3.960 -0.001 0.000 0.303 41 G HA3 0.791 4.750 3.960 -0.001 0.000 0.303 41 G C -0.174 174.741 174.900 0.024 0.000 1.237 41 G CA 0.285 45.462 45.100 0.129 0.000 0.986 41 G HN 1.457 nan 8.290 nan 0.000 0.494 42 G N -1.878 106.975 108.800 0.088 0.000 2.550 42 G HA2 0.532 4.492 3.960 -0.001 0.000 0.293 42 G HA3 0.532 4.492 3.960 -0.001 0.000 0.293 42 G C -1.388 173.596 174.900 0.140 0.000 1.402 42 G CA -0.318 44.830 45.100 0.081 0.000 0.784 42 G HN 0.875 nan 8.290 nan 0.000 0.482 43 S N -0.582 115.208 115.700 0.150 0.000 2.557 43 S HA 0.498 4.968 4.470 -0.001 0.000 0.291 43 S C -0.876 173.829 174.600 0.175 0.000 1.116 43 S CA -0.482 57.841 58.200 0.205 0.000 0.992 43 S CB 1.715 65.029 63.200 0.189 0.000 1.028 43 S HN 0.720 nan 8.310 nan 0.000 0.484 44 L N 4.900 126.242 121.223 0.198 0.000 2.361 44 L HA 0.440 4.779 4.340 -0.001 0.000 0.278 44 L C 0.592 177.549 176.870 0.146 0.000 1.113 44 L CA 0.266 55.205 54.840 0.164 0.000 0.849 44 L CB 0.100 42.253 42.059 0.157 0.000 1.155 44 L HN 0.821 nan 8.230 nan 0.000 0.452 45 I N 1.028 121.680 120.570 0.136 0.000 4.035 45 I HA 0.424 4.593 4.170 -0.001 0.000 0.321 45 I C 0.051 176.227 176.117 0.097 0.000 1.289 45 I CA -0.152 61.206 61.300 0.095 0.000 1.236 45 I CB 0.021 38.063 38.000 0.069 0.000 1.076 45 I HN 0.663 nan 8.210 nan 0.000 0.418 46 N N 0.172 118.958 118.700 0.143 0.000 3.364 46 N HA 0.102 4.842 4.740 -0.001 0.000 0.294 46 N C 0.446 176.036 175.510 0.133 0.000 1.562 46 N CA 0.006 53.135 53.050 0.131 0.000 0.862 46 N CB 0.487 39.054 38.487 0.134 0.000 1.691 46 N HN -0.086 nan 8.380 nan 0.000 0.572 47 S N -1.415 114.348 115.700 0.105 0.000 2.469 47 S HA -0.132 4.337 4.470 -0.001 0.000 0.238 47 S C 0.738 175.362 174.600 0.039 0.000 0.998 47 S CA 1.139 59.380 58.200 0.068 0.000 0.957 47 S CB -0.511 62.718 63.200 0.049 0.000 0.764 47 S HN 0.632 nan 8.310 nan 0.000 0.514 48 Q N -1.226 118.606 119.800 0.053 0.000 2.189 48 Q HA 0.291 4.631 4.340 -0.001 0.000 0.223 48 Q C -1.142 174.660 176.000 -0.331 0.000 0.828 48 Q CA -0.214 55.503 55.803 -0.143 0.000 0.967 48 Q CB 0.596 29.210 28.738 -0.205 0.000 1.139 48 Q HN 0.620 nan 8.270 nan 0.000 0.497 49 W N 0.355 121.656 121.300 0.002 0.000 2.883 49 W HA 0.546 5.205 4.660 -0.001 0.000 0.335 49 W C -0.905 175.621 176.519 0.012 0.000 1.083 49 W CA -0.662 56.680 57.345 -0.004 0.000 1.233 49 W CB 1.502 30.948 29.460 -0.024 0.000 1.412 49 W HN -0.352 nan 8.180 nan 0.000 0.490 50 V N 3.449 123.523 119.914 0.266 0.000 2.555 50 V HA 0.539 4.658 4.120 -0.001 0.000 0.302 50 V C -0.560 175.650 176.094 0.194 0.000 1.038 50 V CA -1.101 61.307 62.300 0.181 0.000 0.887 50 V CB 1.831 33.716 31.823 0.103 0.000 0.991 50 V HN 0.289 nan 8.190 nan 0.000 0.434 51 V N 3.599 123.604 119.914 0.153 0.000 2.427 51 V HA 0.713 4.832 4.120 -0.001 0.000 0.286 51 V C 0.196 176.353 176.094 0.104 0.000 1.034 51 V CA 0.201 62.582 62.300 0.136 0.000 0.893 51 V CB 1.650 33.546 31.823 0.121 0.000 0.982 51 V HN 0.968 nan 8.190 nan 0.000 0.452 52 S N 2.821 118.572 115.700 0.084 0.000 2.903 52 S HA 0.873 5.343 4.470 -0.001 0.000 0.314 52 S C -0.559 174.040 174.600 -0.001 0.000 1.177 52 S CA 0.052 58.272 58.200 0.034 0.000 0.859 52 S CB 1.724 64.925 63.200 0.002 0.000 1.265 52 S HN 1.082 nan 8.310 nan 0.000 0.584 53 A N 0.658 123.435 122.820 -0.071 0.000 2.310 53 A HA 0.721 5.040 4.320 -0.001 0.000 0.299 53 A C 1.182 178.648 177.584 -0.196 0.000 1.147 53 A CA 0.173 52.129 52.037 -0.135 0.000 0.818 53 A CB 0.338 19.204 19.000 -0.224 0.000 1.096 53 A HN 1.306 nan 8.150 nan 0.000 0.495 54 A N 1.208 123.847 122.820 -0.303 0.000 1.978 54 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 54 A C 1.674 179.027 177.584 -0.386 0.000 1.170 54 A CA 2.197 53.917 52.037 -0.527 0.000 0.636 54 A CB -1.115 17.108 19.000 -1.296 0.000 0.810 54 A HN 1.308 nan 8.150 nan 0.000 0.448 55 H N -2.925 116.009 119.070 -0.227 0.000 2.559 55 H HA 0.042 4.598 4.556 -0.001 0.000 0.273 55 H C 1.323 176.719 175.328 0.113 0.000 1.000 55 H CA 1.091 57.174 56.048 0.059 0.000 1.195 55 H CB -0.841 29.017 29.762 0.161 0.000 1.368 55 H HN 0.299 nan 8.280 nan 0.000 0.592 56 c N 0.223 118.701 118.600 -0.203 0.000 2.626 56 c HA 0.080 4.649 4.570 -0.001 0.000 0.266 56 c C 0.605 174.781 174.090 0.144 0.000 1.317 56 c CA -0.569 55.764 56.329 0.005 0.000 1.716 56 c CB -2.229 40.244 42.510 -0.063 0.000 1.819 56 c HN 0.679 nan 8.230 nan 0.000 0.578 57 Y N 3.368 123.677 120.300 0.015 0.000 2.810 57 Y HA 0.157 4.707 4.550 -0.001 0.000 0.332 57 Y C 0.348 176.239 175.900 -0.015 0.000 1.243 57 Y CA 0.960 59.072 58.100 0.021 0.000 1.537 57 Y CB 0.038 38.501 38.460 0.005 0.000 1.265 57 Y HN 0.275 nan 8.280 nan 0.000 0.572 58 K N 3.125 122.863 120.400 -1.103 0.000 2.512 58 K HA 0.229 4.548 4.320 -0.001 0.000 0.263 58 K C 0.542 176.507 176.600 -1.059 0.000 0.966 58 K CA -0.156 55.497 56.287 -1.056 0.000 0.851 58 K CB 2.090 34.122 32.500 -0.780 0.000 1.395 58 K HN 0.609 nan 8.250 nan 0.000 0.440 59 S N -0.480 114.848 115.700 -0.620 0.000 2.406 59 S HA -0.006 4.464 4.470 -0.001 0.000 0.228 59 S C 0.910 175.398 174.600 -0.186 0.000 1.020 59 S CA 0.466 58.507 58.200 -0.266 0.000 0.965 59 S CB -0.034 63.124 63.200 -0.071 0.000 0.798 59 S HN 0.660 nan 8.310 nan 0.000 0.488 60 G N 1.145 109.813 108.800 -0.219 0.000 2.468 60 G HA2 0.681 4.641 3.960 -0.001 0.000 0.315 60 G HA3 0.681 4.641 3.960 -0.001 0.000 0.315 60 G C -1.022 173.779 174.900 -0.166 0.000 1.203 60 G CA -0.734 44.270 45.100 -0.160 0.000 0.962 60 G HN 0.392 nan 8.290 nan 0.000 0.476 61 I N 1.406 121.916 120.570 -0.101 0.000 2.499 61 I HA 0.319 4.488 4.170 -0.001 0.000 0.288 61 I C -0.324 175.752 176.117 -0.067 0.000 1.048 61 I CA -0.656 60.620 61.300 -0.040 0.000 1.062 61 I CB 2.592 40.597 38.000 0.008 0.000 1.238 61 I HN 0.363 nan 8.210 nan 0.000 0.426 62 Q N 5.490 125.233 119.800 -0.095 0.000 2.307 62 Q HA 0.510 4.850 4.340 -0.001 0.000 0.262 62 Q C -1.442 174.468 176.000 -0.150 0.000 0.961 62 Q CA -0.684 55.044 55.803 -0.126 0.000 0.882 62 Q CB 2.194 30.827 28.738 -0.176 0.000 1.264 62 Q HN 0.503 nan 8.270 nan 0.000 0.446 63 V N 5.075 124.926 119.914 -0.105 0.000 2.461 63 V HA 0.348 4.468 4.120 -0.001 0.000 0.275 63 V C -0.031 176.023 176.094 -0.067 0.000 1.047 63 V CA -0.189 62.058 62.300 -0.088 0.000 0.955 63 V CB 1.089 32.886 31.823 -0.043 0.000 0.988 63 V HN 0.721 nan 8.190 nan 0.000 0.471 64 R N 5.157 125.604 120.500 -0.087 0.000 2.337 64 R HA 0.617 4.956 4.340 -0.001 0.000 0.319 64 R C -1.338 175.006 176.300 0.073 0.000 0.954 64 R CA -0.622 55.472 56.100 -0.009 0.000 0.840 64 R CB 1.303 31.469 30.300 -0.223 0.000 1.164 64 R HN 0.507 nan 8.270 nan 0.000 0.472 65 L N 0.414 121.720 121.223 0.138 0.000 2.358 65 L HA 0.540 4.880 4.340 -0.001 0.000 0.268 65 L C 1.362 178.305 176.870 0.122 0.000 1.032 65 L CA -0.095 54.815 54.840 0.117 0.000 0.805 65 L CB 1.469 43.582 42.059 0.091 0.000 1.253 65 L HN 0.834 nan 8.230 nan 0.000 0.452 66 G N -0.383 108.479 108.800 0.103 0.000 2.179 66 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.257 66 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.257 66 G C 0.162 175.129 174.900 0.111 0.000 1.010 66 G CA -0.183 44.967 45.100 0.084 0.000 0.736 66 G HN 0.503 nan 8.290 nan 0.000 0.513 67 E N -0.328 119.974 120.200 0.170 0.000 2.331 67 E HA 0.387 4.736 4.350 -0.001 0.000 0.272 67 E C 0.746 177.526 176.600 0.300 0.000 1.036 67 E CA -0.084 56.435 56.400 0.199 0.000 0.864 67 E CB 1.669 31.433 29.700 0.107 0.000 1.035 67 E HN 0.335 nan 8.360 nan 0.000 0.408 68 D N 1.163 121.706 120.400 0.239 0.000 3.136 68 D HA -0.062 4.578 4.640 -0.001 0.000 0.254 68 D C 0.035 176.539 176.300 0.340 0.000 1.563 68 D CA -0.058 54.107 54.000 0.275 0.000 1.225 68 D CB 0.241 41.121 40.800 0.134 0.000 1.079 68 D HN 0.225 nan 8.370 nan 0.000 0.314 69 N N 1.115 119.924 118.700 0.182 0.000 2.431 69 N HA 0.040 4.779 4.740 -0.001 0.000 0.265 69 N C 1.121 176.648 175.510 0.029 0.000 1.184 69 N CA 0.012 53.141 53.050 0.132 0.000 0.943 69 N CB 0.579 39.114 38.487 0.081 0.000 1.080 69 N HN 0.404 nan 8.380 nan 0.000 0.477 70 I N 0.347 120.849 120.570 -0.114 0.000 3.444 70 I HA 0.072 4.241 4.170 -0.001 0.000 0.287 70 I C 0.528 176.564 176.117 -0.135 0.000 1.302 70 I CA 0.492 61.615 61.300 -0.295 0.000 1.368 70 I CB -0.071 37.493 38.000 -0.726 0.000 1.048 70 I HN 0.203 nan 8.210 nan 0.000 0.487 71 N N 0.741 119.411 118.700 -0.051 0.000 2.187 71 N HA 0.278 5.017 4.740 -0.001 0.000 0.212 71 N C -0.511 175.008 175.510 0.016 0.000 1.152 71 N CA 0.250 53.292 53.050 -0.013 0.000 0.872 71 N CB 1.866 40.352 38.487 -0.002 0.000 1.025 71 N HN 0.159 nan 8.380 nan 0.000 0.514 72 V N 1.169 121.099 119.914 0.026 0.000 2.686 72 V HA 0.308 4.427 4.120 -0.001 0.000 0.306 72 V C -0.011 176.108 176.094 0.042 0.000 1.065 72 V CA -0.883 61.437 62.300 0.033 0.000 0.894 72 V CB 2.693 34.534 31.823 0.030 0.000 1.004 72 V HN -0.281 nan 8.190 nan 0.000 0.424 73 V N 4.470 124.406 119.914 0.036 0.000 2.415 73 V HA 0.183 4.302 4.120 -0.001 0.000 0.267 73 V C 1.005 177.096 176.094 -0.005 0.000 1.042 73 V CA 0.320 62.626 62.300 0.010 0.000 1.000 73 V CB 0.558 32.368 31.823 -0.022 0.000 1.015 73 V HN 1.026 nan 8.190 nan 0.000 0.478 74 E N 3.419 123.618 120.200 -0.003 0.000 2.431 74 E HA 0.279 4.628 4.350 -0.001 0.000 0.200 74 E C 1.607 178.199 176.600 -0.014 0.000 0.995 74 E CA 0.652 57.052 56.400 0.000 0.000 0.915 74 E CB 0.795 30.506 29.700 0.020 0.000 0.930 74 E HN 1.004 nan 8.360 nan 0.000 0.496 75 G N 1.264 110.042 108.800 -0.037 0.000 2.296 75 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.188 75 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.188 75 G C 0.586 175.457 174.900 -0.049 0.000 1.000 75 G CA -0.230 44.841 45.100 -0.047 0.000 0.672 75 G HN 0.102 nan 8.290 nan 0.000 0.483 76 N N 0.816 119.494 118.700 -0.035 0.000 2.187 76 N HA 0.196 4.935 4.740 -0.001 0.000 0.212 76 N C -0.017 175.476 175.510 -0.029 0.000 1.152 76 N CA 0.138 53.174 53.050 -0.025 0.000 0.872 76 N CB 0.839 39.327 38.487 0.001 0.000 1.025 76 N HN 0.511 nan 8.380 nan 0.000 0.514 77 E N 1.074 121.230 120.200 -0.073 0.000 2.373 77 E HA 0.190 4.539 4.350 -0.001 0.000 0.263 77 E C -0.151 176.372 176.600 -0.129 0.000 1.073 77 E CA 0.273 56.626 56.400 -0.079 0.000 0.894 77 E CB 0.894 30.472 29.700 -0.203 0.000 1.008 77 E HN 0.063 nan 8.360 nan 0.000 0.420 78 Q N 1.579 121.374 119.800 -0.007 0.000 2.321 78 Q HA 0.404 4.743 4.340 -0.001 0.000 0.270 78 Q C -1.203 174.934 176.000 0.228 0.000 1.032 78 Q CA -0.669 55.140 55.803 0.009 0.000 0.784 78 Q CB 1.387 30.142 28.738 0.028 0.000 1.264 78 Q HN 0.357 nan 8.270 nan 0.000 0.448 79 F N 3.401 123.331 119.950 -0.033 0.000 2.388 79 F HA 0.541 5.067 4.527 -0.001 0.000 0.358 79 F C -0.095 175.679 175.800 -0.044 0.000 1.122 79 F CA -1.295 56.679 58.000 -0.043 0.000 1.056 79 F CB 0.681 39.653 39.000 -0.046 0.000 1.155 79 F HN 0.349 nan 8.300 nan 0.000 0.461 80 I N 2.148 122.788 120.570 0.118 0.000 2.478 80 I HA 0.239 4.408 4.170 -0.001 0.000 0.287 80 I C -0.015 176.095 176.117 -0.013 0.000 1.042 80 I CA -0.504 60.818 61.300 0.036 0.000 1.067 80 I CB 2.012 40.019 38.000 0.010 0.000 1.233 80 I HN 0.301 nan 8.210 nan 0.000 0.431 81 S N 3.700 119.386 115.700 -0.024 0.000 2.579 81 S HA 0.448 4.917 4.470 -0.001 0.000 0.275 81 S C 0.405 174.967 174.600 -0.064 0.000 1.345 81 S CA -0.616 57.556 58.200 -0.048 0.000 1.031 81 S CB 1.121 64.296 63.200 -0.043 0.000 0.892 81 S HN 0.692 nan 8.310 nan 0.000 0.529 82 A N 1.805 124.584 122.820 -0.069 0.000 2.401 82 A HA 0.407 4.727 4.320 -0.001 0.000 0.259 82 A C 1.247 178.783 177.584 -0.080 0.000 1.103 82 A CA -0.210 51.778 52.037 -0.082 0.000 0.789 82 A CB 0.156 19.120 19.000 -0.060 0.000 1.035 82 A HN 0.903 nan 8.150 nan 0.000 0.491 83 S N 1.325 116.959 115.700 -0.110 0.000 2.456 83 S HA 0.180 4.649 4.470 -0.001 0.000 0.224 83 S C 0.579 175.141 174.600 -0.064 0.000 1.035 83 S CA 0.696 58.843 58.200 -0.089 0.000 0.940 83 S CB -0.029 63.102 63.200 -0.115 0.000 0.799 83 S HN 0.770 nan 8.310 nan 0.000 0.508 84 K N 0.392 120.746 120.400 -0.077 0.000 2.542 84 K HA 0.545 4.864 4.320 -0.001 0.000 0.259 84 K C -1.766 174.853 176.600 0.033 0.000 0.932 84 K CA -0.394 55.887 56.287 -0.010 0.000 0.820 84 K CB 2.099 34.595 32.500 -0.006 0.000 1.345 84 K HN 0.135 nan 8.250 nan 0.000 0.432 85 S N 2.800 118.566 115.700 0.111 0.000 2.503 85 S HA 0.608 5.078 4.470 -0.001 0.000 0.301 85 S C -0.682 174.038 174.600 0.201 0.000 1.087 85 S CA -0.711 57.595 58.200 0.178 0.000 1.042 85 S CB 0.940 64.287 63.200 0.245 0.000 1.043 85 S HN 0.480 nan 8.310 nan 0.000 0.489 86 I N 2.425 123.139 120.570 0.240 0.000 2.521 86 I HA 0.255 4.424 4.170 -0.001 0.000 0.277 86 I C -0.645 175.650 176.117 0.296 0.000 1.054 86 I CA -0.645 60.807 61.300 0.253 0.000 1.117 86 I CB 1.427 39.590 38.000 0.272 0.000 1.217 86 I HN 0.267 nan 8.210 nan 0.000 0.469 87 V N 5.004 125.027 119.914 0.181 0.000 2.740 87 V HA -0.006 4.113 4.120 -0.001 0.000 0.303 87 V C 0.900 177.072 176.094 0.131 0.000 1.054 87 V CA -0.126 62.242 62.300 0.112 0.000 1.106 87 V CB 0.556 32.375 31.823 -0.007 0.000 0.957 87 V HN 0.599 nan 8.190 nan 0.000 0.486 88 H N 8.055 127.064 119.070 -0.100 0.000 3.115 88 H HA -0.010 4.545 4.556 -0.001 0.000 0.324 88 H C -1.381 173.849 175.328 -0.164 0.000 1.007 88 H CA -0.760 55.040 56.048 -0.414 0.000 1.385 88 H CB 1.442 30.834 29.762 -0.617 0.000 1.351 88 H HN 0.428 nan 8.280 nan 0.000 0.592 89 P HA -0.101 nan 4.420 nan 0.000 0.218 89 P C 0.732 178.033 177.300 0.001 0.000 1.148 89 P CA 1.068 64.054 63.100 -0.190 0.000 0.822 89 P CB 0.338 31.891 31.700 -0.246 0.000 0.784 90 S N -1.968 113.849 115.700 0.195 0.000 2.582 90 S HA 0.074 4.544 4.470 -0.001 0.000 0.234 90 S C 0.272 174.985 174.600 0.188 0.000 0.961 90 S CA -0.606 57.716 58.200 0.203 0.000 0.953 90 S CB -0.916 62.407 63.200 0.204 0.000 0.800 90 S HN 0.090 nan 8.310 nan 0.000 0.471 91 Y N 4.121 124.470 120.300 0.082 0.000 2.721 91 Y HA 0.136 4.685 4.550 -0.001 0.000 0.329 91 Y C 0.161 176.055 175.900 -0.011 0.000 1.211 91 Y CA -0.442 57.661 58.100 0.005 0.000 1.512 91 Y CB 0.052 38.515 38.460 0.006 0.000 1.249 91 Y HN 0.065 nan 8.280 nan 0.000 0.549 92 N N 3.780 122.139 118.700 -0.568 0.000 2.518 92 N HA 0.073 4.812 4.740 -0.001 0.000 0.254 92 N C 0.303 175.272 175.510 -0.902 0.000 0.979 92 N CA 0.285 52.980 53.050 -0.592 0.000 0.930 92 N CB 1.212 39.530 38.487 -0.282 0.000 1.152 92 N HN 0.738 nan 8.380 nan 0.000 0.505 93 S N 3.005 118.135 115.700 -0.949 0.000 2.481 93 S HA -0.039 4.430 4.470 -0.001 0.000 0.231 93 S C 1.176 175.587 174.600 -0.315 0.000 0.996 93 S CA 0.468 58.296 58.200 -0.620 0.000 0.942 93 S CB 0.054 63.096 63.200 -0.263 0.000 0.768 93 S HN 0.478 nan 8.310 nan 0.000 0.520 94 N N 2.263 120.787 118.700 -0.294 0.000 2.135 94 N HA -0.043 4.696 4.740 -0.001 0.000 0.186 94 N C 1.987 177.329 175.510 -0.280 0.000 1.027 94 N CA 2.111 55.021 53.050 -0.233 0.000 0.849 94 N CB -0.899 37.478 38.487 -0.183 0.000 1.002 94 N HN 0.802 nan 8.380 nan 0.000 0.425 95 T N -1.438 112.947 114.554 -0.282 0.000 3.057 95 T HA 0.252 4.601 4.350 -0.001 0.000 0.254 95 T C 1.077 175.567 174.700 -0.349 0.000 1.094 95 T CA -0.071 61.851 62.100 -0.298 0.000 1.088 95 T CB 0.051 68.806 68.868 -0.189 0.000 0.934 95 T HN 0.195 nan 8.240 nan 0.000 0.497 96 L N -0.081 120.972 121.223 -0.282 0.000 4.429 96 L HA -0.175 4.165 4.340 -0.001 0.000 0.422 96 L C 0.159 177.058 176.870 0.050 0.000 1.149 96 L CA 0.131 54.915 54.840 -0.092 0.000 0.972 96 L CB -2.371 39.575 42.059 -0.189 0.000 2.059 96 L HN 0.389 nan 8.230 nan 0.000 0.870 97 N N 2.240 120.928 118.700 -0.020 0.000 2.458 97 N HA 0.074 4.814 4.740 -0.001 0.000 0.258 97 N C 0.737 176.298 175.510 0.085 0.000 1.219 97 N CA 0.790 53.865 53.050 0.042 0.000 0.902 97 N CB 0.255 38.740 38.487 -0.003 0.000 1.076 97 N HN 0.253 nan 8.380 nan 0.000 0.455 98 N N 0.901 119.647 118.700 0.077 0.000 2.758 98 N HA -0.226 4.514 4.740 -0.001 0.000 0.248 98 N C -1.285 174.198 175.510 -0.044 0.000 1.076 98 N CA 0.442 53.437 53.050 -0.093 0.000 0.696 98 N CB -1.163 37.173 38.487 -0.252 0.000 0.979 98 N HN 0.645 nan 8.380 nan 0.000 0.550 99 D N 1.316 121.737 120.400 0.035 0.000 2.551 99 D HA 0.455 5.095 4.640 -0.001 0.000 0.223 99 D C -0.030 176.176 176.300 -0.156 0.000 1.144 99 D CA 0.047 54.066 54.000 0.030 0.000 1.025 99 D CB -0.191 40.743 40.800 0.223 0.000 1.085 99 D HN 0.499 nan 8.370 nan 0.000 0.506 100 I N 2.675 123.081 120.570 -0.272 0.000 2.775 100 I HA 0.385 4.554 4.170 -0.001 0.000 0.295 100 I C -1.600 174.483 176.117 -0.057 0.000 1.287 100 I CA -0.837 60.343 61.300 -0.200 0.000 1.029 100 I CB 1.464 39.224 38.000 -0.400 0.000 1.282 100 I HN 0.229 nan 8.210 nan 0.000 0.426 101 M N 6.749 126.402 119.600 0.089 0.000 2.470 101 M HA 0.582 5.062 4.480 -0.001 0.000 0.285 101 M C -2.316 174.142 176.300 0.263 0.000 1.213 101 M CA -0.797 54.635 55.300 0.220 0.000 0.901 101 M CB 2.373 35.041 32.600 0.114 0.000 1.718 101 M HN 0.433 nan 8.290 nan 0.000 0.469 102 L N 3.134 124.547 121.223 0.315 0.000 2.325 102 L HA 0.696 5.036 4.340 -0.001 0.000 0.278 102 L C -1.008 176.060 176.870 0.330 0.000 1.023 102 L CA -0.732 54.281 54.840 0.288 0.000 0.811 102 L CB 2.083 44.237 42.059 0.159 0.000 1.249 102 L HN 0.697 nan 8.230 nan 0.000 0.431 103 I N 2.967 123.723 120.570 0.309 0.000 2.447 103 I HA 0.336 4.505 4.170 -0.001 0.000 0.287 103 I C -0.397 175.690 176.117 -0.049 0.000 1.023 103 I CA -0.605 60.773 61.300 0.131 0.000 1.083 103 I CB 2.008 40.049 38.000 0.068 0.000 1.245 103 I HN 0.492 nan 8.210 nan 0.000 0.434 104 K N 6.899 127.072 120.400 -0.379 0.000 2.183 104 K HA 0.575 4.894 4.320 -0.001 0.000 0.274 104 K C -0.936 175.388 176.600 -0.461 0.000 1.009 104 K CA -0.592 55.156 56.287 -0.899 0.000 0.888 104 K CB 1.143 32.874 32.500 -1.281 0.000 1.078 104 K HN 0.559 nan 8.250 nan 0.000 0.459 105 L N 4.779 125.751 121.223 -0.419 0.000 2.371 105 L HA 0.165 4.504 4.340 -0.001 0.000 0.272 105 L C 1.450 178.195 176.870 -0.209 0.000 1.124 105 L CA -0.211 54.490 54.840 -0.232 0.000 0.816 105 L CB 0.977 42.936 42.059 -0.166 0.000 1.129 105 L HN 0.741 nan 8.230 nan 0.000 0.448 106 K N 0.869 121.188 120.400 -0.135 0.000 2.103 106 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 106 K C 0.519 177.067 176.600 -0.087 0.000 1.048 106 K CA 1.239 57.465 56.287 -0.102 0.000 0.930 106 K CB 0.082 32.542 32.500 -0.067 0.000 0.716 106 K HN 0.771 nan 8.250 nan 0.000 0.444 107 S N -1.060 114.595 115.700 -0.076 0.000 2.595 107 S HA 0.645 5.115 4.470 -0.001 0.000 0.281 107 S C -0.759 173.807 174.600 -0.056 0.000 1.117 107 S CA -1.191 56.975 58.200 -0.057 0.000 0.873 107 S CB 2.081 65.260 63.200 -0.035 0.000 1.108 107 S HN 0.135 nan 8.310 nan 0.000 0.477 108 A N 1.296 124.091 122.820 -0.041 0.000 2.477 108 A HA 0.669 4.988 4.320 -0.001 0.000 0.246 108 A C 0.801 178.378 177.584 -0.012 0.000 1.078 108 A CA -0.054 51.966 52.037 -0.028 0.000 0.770 108 A CB -0.610 18.384 19.000 -0.010 0.000 1.011 108 A HN 1.672 nan 8.150 nan 0.000 0.494 109 A N 2.117 124.937 122.820 -0.001 0.000 2.425 109 A HA 0.467 4.787 4.320 -0.001 0.000 0.242 109 A C 0.805 178.399 177.584 0.016 0.000 1.077 109 A CA 0.360 52.405 52.037 0.013 0.000 0.781 109 A CB 0.076 19.093 19.000 0.029 0.000 1.020 109 A HN 1.238 nan 8.150 nan 0.000 0.494 110 S N 1.610 117.319 115.700 0.014 0.000 2.399 110 S HA 0.450 4.920 4.470 -0.001 0.000 0.301 110 S C -0.199 174.414 174.600 0.021 0.000 1.093 110 S CA -0.513 57.696 58.200 0.013 0.000 1.077 110 S CB -0.851 62.352 63.200 0.005 0.000 0.980 110 S HN 0.473 nan 8.310 nan 0.000 0.494 111 L N 5.807 127.047 121.223 0.027 0.000 2.349 111 L HA 0.470 4.809 4.340 -0.001 0.000 0.275 111 L C 0.349 177.236 176.870 0.029 0.000 1.115 111 L CA -0.512 54.349 54.840 0.035 0.000 0.820 111 L CB 0.409 42.492 42.059 0.041 0.000 1.135 111 L HN 0.775 nan 8.230 nan 0.000 0.445 112 N N -0.376 118.343 118.700 0.031 0.000 3.526 112 N HA 0.194 4.933 4.740 -0.001 0.000 0.328 112 N C 0.056 175.584 175.510 0.030 0.000 1.601 112 N CA -0.704 52.362 53.050 0.026 0.000 0.834 112 N CB 0.494 38.992 38.487 0.018 0.000 1.983 112 N HN 0.144 nan 8.380 nan 0.000 0.579 113 S N -0.926 114.789 115.700 0.025 0.000 2.399 113 S HA -0.009 4.461 4.470 -0.001 0.000 0.231 113 S C 1.306 175.923 174.600 0.028 0.000 1.022 113 S CA 1.054 59.270 58.200 0.027 0.000 0.983 113 S CB -0.380 62.832 63.200 0.021 0.000 0.803 113 S HN 0.412 nan 8.310 nan 0.000 0.480 114 R N -0.151 120.364 120.500 0.024 0.000 2.265 114 R HA 0.216 4.555 4.340 -0.001 0.000 0.194 114 R C -0.565 175.752 176.300 0.028 0.000 0.931 114 R CA 0.263 56.376 56.100 0.021 0.000 1.032 114 R CB 0.638 30.949 30.300 0.018 0.000 0.980 114 R HN 0.119 nan 8.270 nan 0.000 0.497 115 V N 1.064 121.001 119.914 0.038 0.000 2.447 115 V HA 0.672 4.792 4.120 -0.001 0.000 0.292 115 V C -0.725 175.408 176.094 0.065 0.000 1.021 115 V CA -0.782 61.548 62.300 0.051 0.000 0.850 115 V CB 1.435 33.286 31.823 0.047 0.000 1.005 115 V HN 0.193 nan 8.190 nan 0.000 0.426 116 A N 3.440 126.316 122.820 0.093 0.000 2.594 116 A HA 0.914 5.233 4.320 -0.001 0.000 0.295 116 A C -0.207 177.470 177.584 0.156 0.000 1.071 116 A CA -0.362 51.741 52.037 0.110 0.000 0.685 116 A CB 1.999 21.065 19.000 0.110 0.000 1.285 116 A HN 0.986 nan 8.150 nan 0.000 0.405 117 S N 0.201 115.975 115.700 0.124 0.000 2.632 117 S HA 0.684 5.153 4.470 -0.001 0.000 0.271 117 S C -0.225 174.426 174.600 0.084 0.000 1.260 117 S CA -0.333 57.938 58.200 0.118 0.000 1.010 117 S CB 1.038 64.287 63.200 0.082 0.000 0.965 117 S HN 1.279 nan 8.310 nan 0.000 0.534 118 I N 1.448 122.025 120.570 0.010 0.000 2.377 118 I HA 0.419 4.588 4.170 -0.001 0.000 0.293 118 I C -0.060 175.998 176.117 -0.098 0.000 0.987 118 I CA -0.199 61.002 61.300 -0.165 0.000 1.185 118 I CB 1.658 39.326 38.000 -0.552 0.000 1.341 118 I HN 0.788 nan 8.210 nan 0.000 0.455 119 S N 6.921 122.566 115.700 -0.093 0.000 2.549 119 S HA 0.348 4.817 4.470 -0.001 0.000 0.286 119 S C 0.013 174.581 174.600 -0.053 0.000 1.314 119 S CA -0.402 57.765 58.200 -0.055 0.000 1.062 119 S CB 0.092 63.264 63.200 -0.046 0.000 0.865 119 S HN 0.467 nan 8.310 nan 0.000 0.498 120 L N 4.875 126.082 121.223 -0.026 0.000 2.436 120 L HA 0.327 4.666 4.340 -0.001 0.000 0.265 120 L C -1.812 175.051 176.870 -0.010 0.000 1.168 120 L CA -1.838 52.998 54.840 -0.008 0.000 0.815 120 L CB 0.061 42.123 42.059 0.005 0.000 1.109 120 L HN 0.390 nan 8.230 nan 0.000 0.462 121 P HA 0.143 nan 4.420 nan 0.000 0.279 121 P C -0.252 177.046 177.300 -0.004 0.000 1.239 121 P CA -0.357 62.738 63.100 -0.009 0.000 0.789 121 P CB 1.452 33.148 31.700 -0.006 0.000 0.933 122 T N 0.022 114.568 114.554 -0.013 0.000 2.953 122 T HA 0.057 4.406 4.350 -0.001 0.000 0.247 122 T C 0.877 175.567 174.700 -0.015 0.000 1.029 122 T CA 0.928 63.021 62.100 -0.011 0.000 1.144 122 T CB -0.030 68.830 68.868 -0.014 0.000 0.870 122 T HN 0.380 nan 8.240 nan 0.000 0.446 123 S N 0.317 116.003 115.700 -0.024 0.000 2.617 123 S HA 0.431 4.901 4.470 -0.001 0.000 0.283 123 S C 0.296 174.871 174.600 -0.042 0.000 1.189 123 S CA -0.855 57.326 58.200 -0.032 0.000 1.036 123 S CB 0.861 64.038 63.200 -0.037 0.000 1.014 123 S HN 0.426 nan 8.310 nan 0.000 0.522 124 c N 2.190 120.760 118.600 -0.050 0.000 2.705 124 c HA 0.610 5.179 4.570 -0.001 0.000 0.365 124 c C 1.302 175.323 174.090 -0.114 0.000 1.353 124 c CA -0.717 55.566 56.329 -0.077 0.000 2.339 124 c CB -0.591 41.875 42.510 -0.073 0.000 2.576 124 c HN 0.933 nan 8.230 nan 0.000 0.716 125 A N 1.610 124.318 122.820 -0.187 0.000 2.304 125 A HA 0.530 4.849 4.320 -0.001 0.000 0.271 125 A C 0.189 177.660 177.584 -0.189 0.000 1.091 125 A CA -0.019 51.891 52.037 -0.212 0.000 0.812 125 A CB 0.172 18.972 19.000 -0.334 0.000 1.056 125 A HN 0.862 nan 8.150 nan 0.000 0.489 126 S N 0.560 116.173 115.700 -0.145 0.000 2.508 126 S HA 0.542 5.011 4.470 -0.001 0.000 0.284 126 S C 0.507 175.040 174.600 -0.112 0.000 1.192 126 S CA -0.097 58.038 58.200 -0.109 0.000 1.070 126 S CB 1.282 64.437 63.200 -0.076 0.000 1.004 126 S HN 1.231 nan 8.310 nan 0.000 0.493 127 A N 1.970 124.737 122.820 -0.089 0.000 2.565 127 A HA 0.470 4.789 4.320 -0.001 0.000 0.237 127 A C 1.545 179.094 177.584 -0.058 0.000 1.053 127 A CA 0.461 52.457 52.037 -0.069 0.000 0.755 127 A CB -0.956 18.019 19.000 -0.042 0.000 0.980 127 A HN 1.820 nan 8.150 nan 0.000 0.506 128 G N 1.796 110.561 108.800 -0.058 0.000 2.205 128 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.261 128 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.261 128 G C 0.514 175.383 174.900 -0.051 0.000 0.980 128 G CA 0.603 45.674 45.100 -0.050 0.000 0.632 128 G HN 1.271 nan 8.290 nan 0.000 0.533 129 T N 2.740 117.255 114.554 -0.065 0.000 2.888 129 T HA 0.413 4.762 4.350 -0.001 0.000 0.301 129 T C 0.300 174.966 174.700 -0.056 0.000 1.001 129 T CA 0.153 62.217 62.100 -0.060 0.000 1.147 129 T CB 1.220 70.042 68.868 -0.078 0.000 0.931 129 T HN 0.247 nan 8.240 nan 0.000 0.541 130 Q N 2.089 121.869 119.800 -0.032 0.000 2.295 130 Q HA 0.295 4.634 4.340 -0.001 0.000 0.259 130 Q C -0.425 175.569 176.000 -0.010 0.000 0.976 130 Q CA -0.101 55.693 55.803 -0.015 0.000 0.923 130 Q CB 0.851 29.598 28.738 0.015 0.000 1.185 130 Q HN 0.727 nan 8.270 nan 0.000 0.410 131 c N 2.248 120.840 118.600 -0.014 0.000 2.595 131 c HA 0.611 5.180 4.570 -0.001 0.000 0.338 131 c C -0.094 174.010 174.090 0.022 0.000 1.219 131 c CA -0.890 55.432 56.329 -0.011 0.000 1.811 131 c CB 1.093 43.577 42.510 -0.044 0.000 2.313 131 c HN 0.736 nan 8.230 nan 0.000 0.499 132 L N 2.394 123.639 121.223 0.037 0.000 2.280 132 L HA 0.665 5.004 4.340 -0.001 0.000 0.287 132 L C -0.727 176.166 176.870 0.038 0.000 1.023 132 L CA 0.165 55.043 54.840 0.063 0.000 0.819 132 L CB 0.149 42.268 42.059 0.100 0.000 1.212 132 L HN 0.543 nan 8.230 nan 0.000 0.420 133 I N 4.319 124.897 120.570 0.012 0.000 2.441 133 I HA 0.619 4.788 4.170 -0.001 0.000 0.295 133 I C -0.263 175.829 176.117 -0.040 0.000 0.994 133 I CA -0.385 60.913 61.300 -0.002 0.000 1.144 133 I CB 1.913 39.909 38.000 -0.006 0.000 1.314 133 I HN 0.728 nan 8.210 nan 0.000 0.445 134 S N 3.291 118.959 115.700 -0.052 0.000 2.588 134 S HA 1.004 5.473 4.470 -0.001 0.000 0.275 134 S C -0.546 173.945 174.600 -0.181 0.000 1.130 134 S CA -0.720 57.376 58.200 -0.174 0.000 0.855 134 S CB 2.526 65.580 63.200 -0.243 0.000 1.116 134 S HN 1.142 nan 8.310 nan 0.000 0.472 135 G N -0.270 108.326 108.800 -0.340 0.000 2.316 135 G HA2 0.372 4.331 3.960 -0.001 0.000 0.296 135 G HA3 0.372 4.331 3.960 -0.001 0.000 0.296 135 G C -1.447 173.216 174.900 -0.395 0.000 1.399 135 G CA -0.832 44.092 45.100 -0.293 0.000 0.833 135 G HN 0.651 nan 8.290 nan 0.000 0.565 136 W N 1.323 122.579 121.300 -0.075 0.000 3.151 136 W HA 0.417 5.076 4.660 -0.001 0.000 0.424 136 W C 0.979 177.523 176.519 0.041 0.000 1.012 136 W CA -0.099 57.156 57.345 -0.150 0.000 2.018 136 W CB 0.816 29.960 29.460 -0.527 0.000 1.087 136 W HN 0.788 nan 8.180 nan 0.000 0.740 137 G N 1.039 109.991 108.800 0.254 0.000 2.588 137 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.281 137 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.281 137 G C 0.003 174.922 174.900 0.032 0.000 1.236 137 G CA -0.496 44.779 45.100 0.292 0.000 0.969 137 G HN -0.057 nan 8.290 nan 0.000 0.504 138 N N -0.726 117.826 118.700 -0.246 0.000 2.356 138 N HA -0.033 4.706 4.740 -0.001 0.000 0.252 138 N C 1.527 176.896 175.510 -0.235 0.000 1.241 138 N CA 0.840 53.540 53.050 -0.583 0.000 0.861 138 N CB 0.916 39.093 38.487 -0.516 0.000 1.075 138 N HN 0.486 nan 8.380 nan 0.000 0.461 139 T N -0.881 113.546 114.554 -0.212 0.000 3.069 139 T HA 0.230 4.579 4.350 -0.001 0.000 0.252 139 T C 0.141 174.795 174.700 -0.077 0.000 1.053 139 T CA 0.037 62.076 62.100 -0.103 0.000 0.964 139 T CB 0.195 69.020 68.868 -0.071 0.000 1.005 139 T HN 0.189 nan 8.240 nan 0.000 0.532 140 K N 1.872 122.214 120.400 -0.097 0.000 2.207 140 K HA 0.482 4.801 4.320 -0.001 0.000 0.255 140 K C 1.009 177.587 176.600 -0.037 0.000 0.941 140 K CA -0.324 55.929 56.287 -0.056 0.000 0.825 140 K CB 1.903 34.371 32.500 -0.053 0.000 1.119 140 K HN 0.206 nan 8.250 nan 0.000 0.430 141 S N -0.257 115.434 115.700 -0.014 0.000 2.446 141 S HA 0.065 4.534 4.470 -0.001 0.000 0.225 141 S C 0.492 175.096 174.600 0.006 0.000 1.016 141 S CA 0.119 58.320 58.200 0.002 0.000 0.943 141 S CB 0.211 63.417 63.200 0.009 0.000 0.786 141 S HN 0.361 nan 8.310 nan 0.000 0.508 142 S N 0.525 116.226 115.700 0.001 0.000 2.614 142 S HA 0.734 5.204 4.470 -0.001 0.000 0.288 142 S C 0.102 174.703 174.600 0.001 0.000 1.137 142 S CA -0.211 57.992 58.200 0.006 0.000 0.992 142 S CB 1.344 64.549 63.200 0.008 0.000 1.026 142 S HN 1.112 nan 8.310 nan 0.000 0.486 143 G N 2.130 110.933 108.800 0.005 0.000 2.582 143 G HA2 0.013 3.972 3.960 -0.001 0.000 0.222 143 G HA3 0.013 3.972 3.960 -0.001 0.000 0.222 143 G C -0.916 173.979 174.900 -0.007 0.000 1.311 143 G CA -0.574 44.529 45.100 0.006 0.000 0.915 143 G HN 0.870 nan 8.290 nan 0.000 0.528 144 T N -0.049 114.503 114.554 -0.004 0.000 2.991 144 T HA 0.681 5.031 4.350 -0.001 0.000 0.303 144 T C -0.685 173.999 174.700 -0.026 0.000 1.015 144 T CA 0.328 62.413 62.100 -0.025 0.000 1.007 144 T CB 1.645 70.565 68.868 0.087 0.000 1.034 144 T HN 1.537 nan 8.240 nan 0.000 0.446 145 S N 2.533 118.150 115.700 -0.138 0.000 2.689 145 S HA 0.563 5.032 4.470 -0.001 0.000 0.274 145 S C -1.809 172.692 174.600 -0.165 0.000 1.176 145 S CA -0.588 57.576 58.200 -0.060 0.000 1.014 145 S CB 0.444 63.625 63.200 -0.031 0.000 1.071 145 S HN 0.563 nan 8.310 nan 0.000 0.478 146 Y N 4.992 125.324 120.300 0.053 0.000 2.328 146 Y HA 0.485 5.034 4.550 -0.001 0.000 0.337 146 Y C -1.618 174.323 175.900 0.068 0.000 1.008 146 Y CA -1.534 56.607 58.100 0.069 0.000 1.129 146 Y CB 1.169 39.677 38.460 0.080 0.000 1.185 146 Y HN 0.500 nan 8.280 nan 0.000 0.476 147 P HA 0.140 nan 4.420 nan 0.000 0.276 147 P C -0.475 176.953 177.300 0.213 0.000 1.244 147 P CA -0.239 62.952 63.100 0.153 0.000 0.801 147 P CB 1.758 33.517 31.700 0.099 0.000 1.006 148 D N -0.446 120.056 120.400 0.171 0.000 2.277 148 D HA 0.018 4.658 4.640 -0.001 0.000 0.209 148 D C 0.862 177.331 176.300 0.281 0.000 0.970 148 D CA 0.808 54.906 54.000 0.164 0.000 0.874 148 D CB 0.213 41.069 40.800 0.094 0.000 0.982 148 D HN 0.275 nan 8.370 nan 0.000 0.504 149 V N -0.346 119.712 119.914 0.240 0.000 2.966 149 V HA 0.429 4.548 4.120 -0.001 0.000 0.317 149 V C 0.030 176.146 176.094 0.037 0.000 1.070 149 V CA -1.234 61.206 62.300 0.233 0.000 1.008 149 V CB 1.764 33.645 31.823 0.097 0.000 1.070 149 V HN -0.127 nan 8.190 nan 0.000 0.457 150 L N 3.171 124.295 121.223 -0.166 0.000 2.410 150 L HA 0.436 4.776 4.340 -0.001 0.000 0.273 150 L C 0.171 176.746 176.870 -0.492 0.000 1.152 150 L CA 0.549 54.931 54.840 -0.765 0.000 0.855 150 L CB -0.002 41.600 42.059 -0.761 0.000 1.129 150 L HN 0.744 nan 8.230 nan 0.000 0.463 151 K N 4.013 124.096 120.400 -0.528 0.000 2.156 151 K HA 0.534 4.853 4.320 -0.001 0.000 0.250 151 K C -1.056 175.273 176.600 -0.452 0.000 0.955 151 K CA -0.417 55.634 56.287 -0.393 0.000 0.855 151 K CB 1.703 34.051 32.500 -0.254 0.000 1.101 151 K HN 0.615 nan 8.250 nan 0.000 0.434 152 c N 1.594 119.838 118.600 -0.592 0.000 2.707 152 c HA 0.692 5.262 4.570 -0.001 0.000 0.313 152 c C -1.050 172.755 174.090 -0.474 0.000 1.209 152 c CA -0.798 55.138 56.329 -0.656 0.000 1.635 152 c CB 1.466 43.313 42.510 -1.105 0.000 2.206 152 c HN 0.754 nan 8.230 nan 0.000 0.485 153 L N 2.596 123.740 121.223 -0.131 0.000 2.493 153 L HA 0.493 4.832 4.340 -0.001 0.000 0.265 153 L C -1.041 175.939 176.870 0.183 0.000 0.954 153 L CA -0.182 54.726 54.840 0.112 0.000 0.844 153 L CB 1.287 43.401 42.059 0.092 0.000 1.302 153 L HN 0.580 nan 8.230 nan 0.000 0.405 154 K N 4.369 124.930 120.400 0.269 0.000 2.248 154 K HA 0.801 5.120 4.320 -0.001 0.000 0.281 154 K C -0.845 175.896 176.600 0.236 0.000 1.054 154 K CA -0.350 56.059 56.287 0.203 0.000 0.903 154 K CB 1.518 34.124 32.500 0.176 0.000 1.077 154 K HN 0.696 nan 8.250 nan 0.000 0.474 155 A N 4.913 127.806 122.820 0.121 0.000 2.455 155 A HA 0.556 4.875 4.320 -0.001 0.000 0.300 155 A C -2.751 174.767 177.584 -0.109 0.000 1.040 155 A CA -1.543 50.497 52.037 0.006 0.000 0.697 155 A CB 1.623 20.634 19.000 0.018 0.000 1.265 155 A HN 0.389 nan 8.150 nan 0.000 0.407 156 P HA 0.445 nan 4.420 nan 0.000 0.284 156 P C -0.441 176.788 177.300 -0.119 0.000 1.258 156 P CA -0.327 62.677 63.100 -0.160 0.000 0.824 156 P CB 0.907 32.499 31.700 -0.179 0.000 1.038 157 I N 2.579 123.105 120.570 -0.074 0.000 2.533 157 I HA 0.061 4.231 4.170 -0.001 0.000 0.284 157 I C 0.892 176.997 176.117 -0.020 0.000 1.109 157 I CA -0.027 61.256 61.300 -0.028 0.000 1.412 157 I CB -0.053 37.867 38.000 -0.134 0.000 1.396 157 I HN 0.144 nan 8.210 nan 0.000 0.543 158 L N 5.558 126.805 121.223 0.039 0.000 2.399 158 L HA 0.283 4.622 4.340 -0.001 0.000 0.265 158 L C 0.805 177.697 176.870 0.037 0.000 1.089 158 L CA -0.558 54.295 54.840 0.023 0.000 0.802 158 L CB 1.307 43.387 42.059 0.035 0.000 1.180 158 L HN 0.684 nan 8.230 nan 0.000 0.454 159 S N -0.979 114.733 115.700 0.020 0.000 2.573 159 S HA -0.050 4.419 4.470 -0.001 0.000 0.277 159 S C 0.622 175.250 174.600 0.046 0.000 1.346 159 S CA -0.377 57.836 58.200 0.022 0.000 1.034 159 S CB 1.063 64.270 63.200 0.012 0.000 0.879 159 S HN 0.753 nan 8.310 nan 0.000 0.528 160 D N 1.897 122.325 120.400 0.047 0.000 2.123 160 D HA -0.183 4.456 4.640 -0.001 0.000 0.196 160 D C 2.182 178.516 176.300 0.056 0.000 0.992 160 D CA 2.130 56.168 54.000 0.063 0.000 0.833 160 D CB -0.363 40.469 40.800 0.052 0.000 0.954 160 D HN 0.703 nan 8.370 nan 0.000 0.455 161 S N -1.021 114.703 115.700 0.039 0.000 2.359 161 S HA -0.172 4.297 4.470 -0.001 0.000 0.224 161 S C 2.214 176.835 174.600 0.035 0.000 1.035 161 S CA 1.476 59.697 58.200 0.034 0.000 1.018 161 S CB -0.692 62.522 63.200 0.022 0.000 0.876 161 S HN 0.152 nan 8.310 nan 0.000 0.448 162 S N 0.613 116.331 115.700 0.031 0.000 2.368 162 S HA -0.119 4.350 4.470 -0.001 0.000 0.225 162 S C 2.174 176.797 174.600 0.038 0.000 1.030 162 S CA 1.026 59.241 58.200 0.025 0.000 0.999 162 S CB -0.988 62.223 63.200 0.019 0.000 0.844 162 S HN 0.753 nan 8.310 nan 0.000 0.459 163 c N 2.057 120.697 118.600 0.067 0.000 2.432 163 c HA -0.058 4.512 4.570 -0.001 0.000 0.277 163 c C 2.499 176.672 174.090 0.137 0.000 1.249 163 c CA 1.006 57.401 56.329 0.111 0.000 1.725 163 c CB -1.082 41.497 42.510 0.115 0.000 2.028 163 c HN 0.543 nan 8.230 nan 0.000 0.477 164 K N 0.399 120.863 120.400 0.106 0.000 2.148 164 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 164 K C 2.209 178.859 176.600 0.083 0.000 1.050 164 K CA 1.684 58.037 56.287 0.111 0.000 0.942 164 K CB -0.215 32.336 32.500 0.084 0.000 0.724 164 K HN 0.443 nan 8.250 nan 0.000 0.446 165 S N 0.911 116.638 115.700 0.045 0.000 2.383 165 S HA -0.118 4.351 4.470 -0.001 0.000 0.227 165 S C 2.081 176.663 174.600 -0.030 0.000 1.026 165 S CA 1.169 59.377 58.200 0.012 0.000 0.981 165 S CB -0.116 63.086 63.200 0.002 0.000 0.818 165 S HN 0.426 nan 8.310 nan 0.000 0.472 166 A N 0.014 122.793 122.820 -0.069 0.000 1.929 166 A HA 0.067 4.386 4.320 -0.001 0.000 0.216 166 A C 0.410 177.736 177.584 -0.431 0.000 1.176 166 A CA 0.908 52.780 52.037 -0.275 0.000 0.628 166 A CB -0.271 18.517 19.000 -0.352 0.000 0.816 166 A HN 0.525 nan 8.150 nan 0.000 0.444 167 Y N 0.250 120.579 120.300 0.048 0.000 2.658 167 Y HA 0.303 4.852 4.550 -0.001 0.000 0.362 167 Y C -2.596 173.365 175.900 0.103 0.000 1.017 167 Y CA -3.261 54.902 58.100 0.105 0.000 1.134 167 Y CB 0.639 39.194 38.460 0.160 0.000 1.144 167 Y HN 0.154 nan 8.280 nan 0.000 0.655 168 P HA 0.114 nan 4.420 nan 0.000 0.267 168 P C 0.977 178.349 177.300 0.121 0.000 1.205 168 P CA 1.002 64.172 63.100 0.117 0.000 0.765 168 P CB 1.288 33.027 31.700 0.065 0.000 0.828 169 G N 3.209 112.071 108.800 0.102 0.000 2.148 169 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.254 169 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.254 169 G C 0.579 175.532 174.900 0.087 0.000 0.981 169 G CA 0.385 45.531 45.100 0.077 0.000 0.670 169 G HN 0.582 nan 8.290 nan 0.000 0.528 170 Q N -1.191 118.698 119.800 0.149 0.000 2.210 170 Q HA 0.351 4.690 4.340 -0.001 0.000 0.252 170 Q C 0.601 176.739 176.000 0.230 0.000 0.811 170 Q CA -0.172 55.733 55.803 0.170 0.000 0.953 170 Q CB 1.147 30.053 28.738 0.280 0.000 1.136 170 Q HN 0.481 nan 8.270 nan 0.000 0.491 171 I N 2.671 123.368 120.570 0.211 0.000 2.315 171 I HA 0.179 4.349 4.170 -0.001 0.000 0.291 171 I C 0.785 176.979 176.117 0.130 0.000 1.006 171 I CA 0.020 61.433 61.300 0.188 0.000 1.265 171 I CB 0.758 38.852 38.000 0.157 0.000 1.387 171 I HN 0.080 nan 8.210 nan 0.000 0.475 172 T N 1.545 116.174 114.554 0.125 0.000 2.897 172 T HA 0.228 4.578 4.350 -0.001 0.000 0.278 172 T C 1.297 176.051 174.700 0.090 0.000 0.981 172 T CA -0.163 61.990 62.100 0.089 0.000 0.973 172 T CB 1.165 70.079 68.868 0.077 0.000 1.092 172 T HN 0.581 nan 8.240 nan 0.000 0.543 173 S N 0.312 116.050 115.700 0.064 0.000 2.500 173 S HA -0.080 4.389 4.470 -0.001 0.000 0.239 173 S C 1.052 175.695 174.600 0.071 0.000 0.989 173 S CA 0.353 58.587 58.200 0.056 0.000 0.951 173 S CB -0.653 62.560 63.200 0.023 0.000 0.759 173 S HN 0.720 nan 8.310 nan 0.000 0.523 174 N N 0.897 119.654 118.700 0.095 0.000 2.276 174 N HA 0.368 5.107 4.740 -0.001 0.000 0.212 174 N C -0.468 175.169 175.510 0.211 0.000 1.127 174 N CA 0.245 53.385 53.050 0.151 0.000 0.834 174 N CB 0.255 38.849 38.487 0.180 0.000 1.014 174 N HN 0.530 nan 8.380 nan 0.000 0.491 175 M N 0.365 120.073 119.600 0.180 0.000 2.501 175 M HA 0.450 4.929 4.480 -0.001 0.000 0.293 175 M C -1.263 175.156 176.300 0.199 0.000 1.192 175 M CA -1.017 54.363 55.300 0.133 0.000 0.886 175 M CB 2.553 35.208 32.600 0.091 0.000 1.710 175 M HN -0.040 nan 8.290 nan 0.000 0.457 176 F N -0.676 119.313 119.950 0.066 0.000 2.613 176 F HA 0.849 5.375 4.527 -0.001 0.000 0.314 176 F C -1.372 174.472 175.800 0.073 0.000 1.075 176 F CA -1.158 56.877 58.000 0.059 0.000 0.945 176 F CB 0.880 39.916 39.000 0.060 0.000 1.310 176 F HN 0.476 nan 8.300 nan 0.000 0.467 177 c N 2.412 121.147 118.600 0.226 0.000 2.370 177 c HA 0.953 5.522 4.570 -0.001 0.000 0.354 177 c C 0.229 174.503 174.090 0.306 0.000 1.218 177 c CA 0.022 56.442 56.329 0.152 0.000 2.154 177 c CB 0.340 42.914 42.510 0.105 0.000 2.391 177 c HN 1.076 nan 8.230 nan 0.000 0.540 178 A N 2.094 125.085 122.820 0.284 0.000 2.549 178 A HA 0.975 5.295 4.320 -0.001 0.000 0.297 178 A C -0.090 177.549 177.584 0.091 0.000 1.061 178 A CA 0.397 52.525 52.037 0.151 0.000 0.690 178 A CB 1.246 20.274 19.000 0.045 0.000 1.287 178 A HN 2.151 nan 8.150 nan 0.000 0.402 179 G N -0.347 108.379 108.800 -0.124 0.000 2.250 179 G HA2 0.302 4.261 3.960 -0.001 0.000 0.196 179 G HA3 0.302 4.261 3.960 -0.001 0.000 0.196 179 G C -1.595 172.995 174.900 -0.516 0.000 1.308 179 G CA -0.248 44.719 45.100 -0.221 0.000 1.207 179 G HN 1.359 nan 8.290 nan 0.000 0.505 180 Y N 0.589 120.924 120.300 0.058 0.000 2.331 180 Y HA 0.554 5.103 4.550 -0.001 0.000 0.326 180 Y C 1.362 177.278 175.900 0.027 0.000 1.020 180 Y CA -0.807 57.316 58.100 0.038 0.000 1.136 180 Y CB 1.692 40.172 38.460 0.033 0.000 1.157 180 Y HN 0.438 nan 8.280 nan 0.000 0.444 181 L N 1.971 123.266 121.223 0.120 0.000 2.191 181 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 181 L C 2.182 179.094 176.870 0.070 0.000 1.103 181 L CA 1.226 56.105 54.840 0.066 0.000 0.769 181 L CB -0.069 42.008 42.059 0.031 0.000 0.908 181 L HN 0.714 nan 8.230 nan 0.000 0.438 182 E N 1.088 121.348 120.200 0.100 0.000 2.418 182 E HA 0.032 4.381 4.350 -0.001 0.000 0.197 182 E C 1.040 177.674 176.600 0.055 0.000 1.026 182 E CA 0.824 57.262 56.400 0.065 0.000 0.862 182 E CB -0.162 29.572 29.700 0.056 0.000 0.799 182 E HN 0.358 nan 8.360 nan 0.000 0.518 183 G N -0.264 108.587 108.800 0.085 0.000 2.757 183 G HA2 0.029 3.988 3.960 -0.001 0.000 0.638 183 G HA3 0.029 3.988 3.960 -0.001 0.000 0.638 183 G C 0.693 175.617 174.900 0.040 0.000 1.344 183 G CA 0.483 45.623 45.100 0.067 0.000 0.855 183 G HN 0.990 nan 8.290 nan 0.000 0.537 184 G N -1.439 107.378 108.800 0.028 0.000 2.258 184 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.233 184 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.233 184 G C 0.238 175.132 174.900 -0.011 0.000 1.006 184 G CA 1.377 46.474 45.100 -0.007 0.000 0.620 184 G HN 1.390 nan 8.290 nan 0.000 0.511 185 K N 0.535 120.951 120.400 0.026 0.000 2.541 185 K HA 0.625 4.944 4.320 -0.001 0.000 0.250 185 K C -1.660 175.051 176.600 0.186 0.000 0.950 185 K CA -0.758 55.569 56.287 0.068 0.000 0.805 185 K CB 2.390 34.865 32.500 -0.042 0.000 1.166 185 K HN 0.152 nan 8.250 nan 0.000 0.430 186 D N 0.389 120.875 120.400 0.144 0.000 2.755 186 D HA 0.126 4.766 4.640 -0.001 0.000 0.277 186 D C -0.894 175.480 176.300 0.124 0.000 1.261 186 D CA -0.289 53.804 54.000 0.155 0.000 0.759 186 D CB 1.606 42.477 40.800 0.118 0.000 1.279 186 D HN 0.422 nan 8.370 nan 0.000 0.420 187 S N -0.324 115.466 115.700 0.151 0.000 2.661 187 S HA 0.767 5.237 4.470 -0.001 0.000 0.265 187 S C 0.151 174.801 174.600 0.083 0.000 1.225 187 S CA -0.393 57.881 58.200 0.124 0.000 0.986 187 S CB 1.422 64.735 63.200 0.190 0.000 1.008 187 S HN 0.745 nan 8.310 nan 0.000 0.565 188 c N -0.678 117.974 118.600 0.086 0.000 3.284 188 c HA 0.498 5.067 4.570 -0.001 0.000 0.348 188 c C -1.447 172.722 174.090 0.132 0.000 1.448 188 c CA -0.514 55.864 56.329 0.081 0.000 1.223 188 c CB 0.647 43.181 42.510 0.040 0.000 1.588 188 c HN 1.023 nan 8.230 nan 0.000 0.451 189 Q N 0.735 120.626 119.800 0.150 0.000 2.304 189 Q HA 0.415 4.755 4.340 -0.001 0.000 0.301 189 Q C 1.088 177.289 176.000 0.334 0.000 1.063 189 Q CA 2.256 58.199 55.803 0.232 0.000 0.947 189 Q CB 0.217 29.099 28.738 0.241 0.000 1.201 189 Q HN 1.633 nan 8.270 nan 0.000 0.389 190 G N 2.309 111.321 108.800 0.355 0.000 2.241 190 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.244 190 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 190 G C 0.570 175.720 174.900 0.416 0.000 0.998 190 G CA 0.242 45.606 45.100 0.440 0.000 0.621 190 G HN 0.645 nan 8.290 nan 0.000 0.519 191 D N 1.074 121.648 120.400 0.290 0.000 2.305 191 D HA 0.176 4.815 4.640 -0.001 0.000 0.206 191 D C 1.451 177.866 176.300 0.192 0.000 0.974 191 D CA 0.806 54.941 54.000 0.225 0.000 0.871 191 D CB -0.030 40.865 40.800 0.160 0.000 0.947 191 D HN 0.387 nan 8.370 nan 0.000 0.516 192 S N -0.360 115.456 115.700 0.194 0.000 2.599 192 S HA 0.232 4.701 4.470 -0.001 0.000 0.303 192 S C 1.592 176.215 174.600 0.037 0.000 1.267 192 S CA 0.897 59.189 58.200 0.154 0.000 1.055 192 S CB 0.700 64.031 63.200 0.219 0.000 0.790 192 S HN 0.491 nan 8.310 nan 0.000 0.500 193 G N 2.088 110.898 108.800 0.016 0.000 2.225 193 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.254 193 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.254 193 G C 0.431 175.369 174.900 0.063 0.000 0.988 193 G CA 0.073 45.168 45.100 -0.008 0.000 0.625 193 G HN 1.140 nan 8.290 nan 0.000 0.527 194 G N 0.580 109.444 108.800 0.107 0.000 2.588 194 G HA2 0.652 4.612 3.960 -0.001 0.000 0.281 194 G HA3 0.652 4.612 3.960 -0.001 0.000 0.281 194 G C -2.130 172.857 174.900 0.145 0.000 1.236 194 G CA -0.429 44.748 45.100 0.129 0.000 0.969 194 G HN 0.318 nan 8.290 nan 0.000 0.504 195 P HA 0.307 nan 4.420 nan 0.000 0.282 195 P C -0.770 176.597 177.300 0.112 0.000 1.249 195 P CA -0.362 62.837 63.100 0.164 0.000 0.806 195 P CB 1.801 33.679 31.700 0.297 0.000 0.984 196 V N 3.783 123.740 119.914 0.072 0.000 2.326 196 V HA 0.199 4.319 4.120 -0.001 0.000 0.281 196 V C 0.248 176.354 176.094 0.020 0.000 1.015 196 V CA -0.664 61.637 62.300 0.001 0.000 0.823 196 V CB 1.694 33.463 31.823 -0.090 0.000 1.009 196 V HN 0.262 nan 8.190 nan 0.000 0.436 197 V N 4.302 124.224 119.914 0.013 0.000 2.370 197 V HA 0.441 4.561 4.120 -0.001 0.000 0.283 197 V C -0.162 175.917 176.094 -0.026 0.000 1.023 197 V CA -0.264 62.016 62.300 -0.034 0.000 0.857 197 V CB 1.555 33.337 31.823 -0.068 0.000 0.985 197 V HN 0.981 nan 8.190 nan 0.000 0.443 198 c N 2.861 121.431 118.600 -0.050 0.000 2.396 198 c HA 0.501 5.070 4.570 -0.001 0.000 0.321 198 c C 0.899 174.958 174.090 -0.052 0.000 1.233 198 c CA -0.844 55.454 56.329 -0.052 0.000 1.440 198 c CB 0.628 43.087 42.510 -0.085 0.000 2.110 198 c HN 1.011 nan 8.230 nan 0.000 0.473 199 S N 1.370 117.048 115.700 -0.036 0.000 3.559 199 S HA -0.126 4.343 4.470 -0.001 0.000 0.369 199 S C 1.219 175.798 174.600 -0.036 0.000 0.987 199 S CA 1.465 59.646 58.200 -0.031 0.000 1.187 199 S CB -1.551 61.627 63.200 -0.036 0.000 0.914 199 S HN 2.426 nan 8.310 nan 0.000 0.480 200 G N -0.501 108.276 108.800 -0.039 0.000 2.153 200 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.252 200 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.252 200 G C -0.173 174.673 174.900 -0.090 0.000 0.994 200 G CA 0.763 45.830 45.100 -0.055 0.000 0.698 200 G HN 0.606 nan 8.290 nan 0.000 0.521 201 K N -0.590 119.756 120.400 -0.090 0.000 2.316 201 K HA 0.572 4.892 4.320 -0.001 0.000 0.251 201 K C -0.436 176.103 176.600 -0.102 0.000 0.934 201 K CA -1.362 54.871 56.287 -0.091 0.000 0.802 201 K CB 2.282 34.746 32.500 -0.059 0.000 1.171 201 K HN 0.211 nan 8.250 nan 0.000 0.426 202 L N 3.596 124.759 121.223 -0.100 0.000 2.433 202 L HA 0.038 4.377 4.340 -0.001 0.000 0.284 202 L C 0.927 177.807 176.870 0.017 0.000 1.120 202 L CA 0.772 55.578 54.840 -0.057 0.000 0.879 202 L CB 0.136 42.167 42.059 -0.048 0.000 1.232 202 L HN 0.440 nan 8.230 nan 0.000 0.454 203 Q N 3.499 123.320 119.800 0.035 0.000 2.391 203 Q HA 0.380 4.719 4.340 -0.001 0.000 0.211 203 Q C 0.576 176.736 176.000 0.267 0.000 0.908 203 Q CA 0.643 56.486 55.803 0.068 0.000 0.920 203 Q CB 1.106 29.801 28.738 -0.071 0.000 1.056 203 Q HN 0.764 nan 8.270 nan 0.000 0.523 204 G N 0.205 109.177 108.800 0.287 0.000 2.672 204 G HA2 0.677 4.636 3.960 -0.001 0.000 0.292 204 G HA3 0.677 4.636 3.960 -0.001 0.000 0.292 204 G C -1.309 173.715 174.900 0.205 0.000 1.375 204 G CA -0.578 44.738 45.100 0.360 0.000 0.890 204 G HN 0.014 nan 8.290 nan 0.000 0.476 205 I N 0.681 121.373 120.570 0.203 0.000 2.466 205 I HA 0.255 4.424 4.170 -0.001 0.000 0.289 205 I C -0.017 176.248 176.117 0.247 0.000 1.026 205 I CA -1.094 60.314 61.300 0.179 0.000 1.078 205 I CB 2.372 40.438 38.000 0.110 0.000 1.249 205 I HN 0.133 nan 8.210 nan 0.000 0.429 206 V N 5.044 125.120 119.914 0.270 0.000 2.475 206 V HA -0.032 4.087 4.120 -0.001 0.000 0.292 206 V C 0.850 177.016 176.094 0.120 0.000 1.003 206 V CA 0.774 63.209 62.300 0.226 0.000 1.120 206 V CB 0.646 32.605 31.823 0.227 0.000 0.937 206 V HN 0.988 nan 8.190 nan 0.000 0.476 207 S N 5.125 120.802 115.700 -0.039 0.000 3.142 207 S HA 0.350 4.820 4.470 -0.001 0.000 0.223 207 S C 0.021 174.722 174.600 0.169 0.000 0.939 207 S CA 0.065 58.356 58.200 0.152 0.000 0.826 207 S CB 0.546 63.816 63.200 0.116 0.000 0.823 207 S HN 0.887 nan 8.310 nan 0.000 0.612 208 W N -0.080 121.050 121.300 -0.284 0.000 2.923 208 W HA 0.620 5.279 4.660 -0.001 0.000 0.373 208 W C -0.587 175.744 176.519 -0.313 0.000 1.205 208 W CA -0.453 56.727 57.345 -0.275 0.000 1.180 208 W CB 0.339 29.633 29.460 -0.278 0.000 1.477 208 W HN 0.627 nan 8.180 nan 0.000 0.581 209 G N 0.005 108.850 108.800 0.075 0.000 2.338 209 G HA2 0.367 4.327 3.960 -0.001 0.000 0.295 209 G HA3 0.367 4.327 3.960 -0.001 0.000 0.295 209 G C -1.999 173.045 174.900 0.240 0.000 1.461 209 G CA -0.506 44.555 45.100 -0.064 0.000 0.817 209 G HN 0.667 nan 8.290 nan 0.000 0.556 210 S N 0.443 116.344 115.700 0.336 0.000 2.409 210 S HA 0.575 5.044 4.470 -0.001 0.000 0.308 210 S C 1.175 175.876 174.600 0.168 0.000 1.080 210 S CA 1.487 59.861 58.200 0.289 0.000 1.081 210 S CB -0.486 62.922 63.200 0.347 0.000 1.009 210 S HN 2.527 nan 8.310 nan 0.000 0.502 211 G N 3.871 112.745 108.800 0.124 0.000 2.569 211 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.259 211 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.259 211 G C -0.356 174.591 174.900 0.078 0.000 1.263 211 G CA -0.084 45.068 45.100 0.087 0.000 0.928 211 G HN 1.165 nan 8.290 nan 0.000 0.572 212 c N -0.558 118.078 118.600 0.061 0.000 2.535 212 c HA 0.849 5.418 4.570 -0.001 0.000 0.319 212 c C 1.123 175.244 174.090 0.051 0.000 1.171 212 c CA 0.775 57.136 56.329 0.054 0.000 1.394 212 c CB 0.513 43.047 42.510 0.041 0.000 1.990 212 c HN 2.709 nan 8.230 nan 0.000 0.466 213 A N 1.952 124.809 122.820 0.063 0.000 2.847 213 A HA -0.173 4.146 4.320 -0.001 0.000 0.263 213 A C 0.282 177.897 177.584 0.052 0.000 1.391 213 A CA 0.972 53.047 52.037 0.064 0.000 0.866 213 A CB -1.570 17.459 19.000 0.048 0.000 1.057 213 A HN 0.855 nan 8.150 nan 0.000 0.673 214 Q N 0.022 119.852 119.800 0.051 0.000 2.299 214 Q HA 0.319 4.658 4.340 -0.001 0.000 0.246 214 Q C 0.434 176.452 176.000 0.030 0.000 0.935 214 Q CA -0.178 55.647 55.803 0.037 0.000 0.887 214 Q CB 0.735 29.496 28.738 0.038 0.000 1.223 214 Q HN 0.607 nan 8.270 nan 0.000 0.439 215 K N 2.227 122.638 120.400 0.018 0.000 2.484 215 K HA -0.115 4.204 4.320 -0.001 0.000 0.280 215 K C -0.094 176.496 176.600 -0.016 0.000 1.013 215 K CA 0.204 56.497 56.287 0.010 0.000 1.029 215 K CB 0.223 32.726 32.500 0.006 0.000 0.902 215 K HN 0.495 nan 8.250 nan 0.000 0.481 216 N N 2.131 120.818 118.700 -0.022 0.000 2.753 216 N HA -0.160 4.579 4.740 -0.001 0.000 0.251 216 N C -1.267 174.148 175.510 -0.158 0.000 1.097 216 N CA 1.070 54.076 53.050 -0.072 0.000 0.786 216 N CB -0.428 38.013 38.487 -0.077 0.000 1.137 216 N HN 0.562 nan 8.380 nan 0.000 0.566 217 K N -0.075 120.265 120.400 -0.099 0.000 2.842 217 K HA 0.319 4.638 4.320 -0.001 0.000 0.176 217 K C -2.408 174.233 176.600 0.069 0.000 1.080 217 K CA -1.141 55.077 56.287 -0.116 0.000 0.954 217 K CB 2.068 34.554 32.500 -0.023 0.000 1.203 217 K HN 0.120 nan 8.250 nan 0.000 0.611 218 P HA 0.089 nan 4.420 nan 0.000 0.274 218 P C 0.461 177.801 177.300 0.067 0.000 1.256 218 P CA -0.209 62.952 63.100 0.103 0.000 0.795 218 P CB 0.760 32.511 31.700 0.085 0.000 1.038 219 G N -0.442 108.365 108.800 0.012 0.000 2.491 219 G HA2 0.401 4.360 3.960 -0.001 0.000 0.242 219 G HA3 0.401 4.360 3.960 -0.001 0.000 0.242 219 G C -0.597 173.963 174.900 -0.567 0.000 1.266 219 G CA -0.306 44.627 45.100 -0.278 0.000 0.844 219 G HN 0.334 nan 8.290 nan 0.000 0.571 220 V N 1.981 121.228 119.914 -1.111 0.000 2.495 220 V HA 0.485 4.604 4.120 -0.001 0.000 0.298 220 V C -1.022 174.303 176.094 -1.282 0.000 1.031 220 V CA -0.706 60.876 62.300 -1.197 0.000 0.871 220 V CB 1.080 31.766 31.823 -1.894 0.000 0.988 220 V HN 0.643 nan 8.190 nan 0.000 0.432 221 Y N 0.674 120.560 120.300 -0.691 0.000 2.462 221 Y HA 0.489 5.038 4.550 -0.001 0.000 0.346 221 Y C 0.759 176.379 175.900 -0.467 0.000 0.976 221 Y CA -0.851 56.862 58.100 -0.645 0.000 1.044 221 Y CB 2.011 39.804 38.460 -1.111 0.000 1.230 221 Y HN 0.559 nan 8.280 nan 0.000 0.455 222 T N 2.928 117.465 114.554 -0.028 0.000 2.888 222 T HA 0.046 4.396 4.350 -0.001 0.000 0.301 222 T C 0.090 174.944 174.700 0.258 0.000 1.001 222 T CA -0.420 61.743 62.100 0.103 0.000 1.147 222 T CB 0.149 69.056 68.868 0.065 0.000 0.931 222 T HN 0.382 nan 8.240 nan 0.000 0.541 223 K N 4.008 124.644 120.400 0.394 0.000 2.171 223 K HA 0.197 4.516 4.320 -0.001 0.000 0.274 223 K C 0.988 177.856 176.600 0.446 0.000 1.110 223 K CA -0.319 56.270 56.287 0.504 0.000 0.952 223 K CB -0.068 32.673 32.500 0.403 0.000 1.309 223 K HN 0.392 nan 8.250 nan 0.000 0.414 224 V N 3.216 123.369 119.914 0.398 0.000 2.490 224 V HA -0.328 3.791 4.120 -0.001 0.000 0.250 224 V C 2.314 178.585 176.094 0.295 0.000 1.061 224 V CA 1.833 64.358 62.300 0.375 0.000 1.064 224 V CB -0.949 31.019 31.823 0.242 0.000 0.670 224 V HN 0.986 nan 8.190 nan 0.000 0.461 225 c N 0.343 119.043 118.600 0.167 0.000 2.419 225 c HA -0.070 4.500 4.570 -0.001 0.000 0.283 225 c C 2.221 176.326 174.090 0.026 0.000 1.373 225 c CA 0.575 56.950 56.329 0.076 0.000 1.781 225 c CB -1.644 40.878 42.510 0.020 0.000 1.886 225 c HN 0.572 nan 8.230 nan 0.000 0.520 226 N N 0.076 118.748 118.700 -0.047 0.000 2.494 226 N HA 0.044 4.783 4.740 -0.001 0.000 0.182 226 N C 0.683 175.922 175.510 -0.452 0.000 1.076 226 N CA 0.972 53.838 53.050 -0.307 0.000 0.908 226 N CB -0.365 37.813 38.487 -0.514 0.000 0.967 226 N HN 0.766 nan 8.380 nan 0.000 0.449 227 Y N -1.170 119.211 120.300 0.135 0.000 2.481 227 Y HA 0.262 4.811 4.550 -0.001 0.000 0.247 227 Y C 1.796 177.852 175.900 0.261 0.000 1.151 227 Y CA -0.266 57.981 58.100 0.246 0.000 1.238 227 Y CB 0.228 38.864 38.460 0.292 0.000 1.179 227 Y HN -0.199 nan 8.280 nan 0.000 0.524 228 V N -0.933 119.122 119.914 0.235 0.000 2.407 228 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 228 V C 2.135 178.296 176.094 0.111 0.000 1.055 228 V CA 2.332 64.721 62.300 0.148 0.000 1.049 228 V CB -0.581 31.290 31.823 0.079 0.000 0.662 228 V HN 0.347 nan 8.190 nan 0.000 0.455 229 S N -1.358 114.415 115.700 0.122 0.000 2.356 229 S HA -0.245 4.224 4.470 -0.001 0.000 0.223 229 S C 1.513 176.193 174.600 0.133 0.000 1.032 229 S CA 1.778 60.036 58.200 0.095 0.000 1.005 229 S CB -0.454 62.799 63.200 0.089 0.000 0.867 229 S HN 0.800 nan 8.310 nan 0.000 0.449 230 W N 2.305 123.640 121.300 0.060 0.000 2.338 230 W HA -0.097 4.563 4.660 -0.001 0.000 0.304 230 W C 1.659 178.179 176.519 0.003 0.000 1.212 230 W CA 1.101 58.482 57.345 0.061 0.000 1.264 230 W CB -0.546 29.023 29.460 0.182 0.000 1.142 230 W HN 0.207 nan 8.180 nan 0.000 0.512 231 I N 0.798 121.300 120.570 -0.114 0.000 2.179 231 I HA -0.343 3.826 4.170 -0.001 0.000 0.242 231 I C 2.457 178.304 176.117 -0.450 0.000 1.088 231 I CA 1.772 62.806 61.300 -0.443 0.000 1.357 231 I CB -0.602 37.315 38.000 -0.139 0.000 1.051 231 I HN -0.061 nan 8.210 nan 0.000 0.409 232 K N 0.204 120.459 120.400 -0.242 0.000 2.057 232 K HA -0.234 4.086 4.320 -0.001 0.000 0.207 232 K C 2.180 178.634 176.600 -0.244 0.000 1.049 232 K CA 1.249 57.406 56.287 -0.217 0.000 0.931 232 K CB -0.253 32.182 32.500 -0.109 0.000 0.714 232 K HN 0.375 nan 8.250 nan 0.000 0.440 233 Q N 0.854 120.523 119.800 -0.218 0.000 2.119 233 Q HA -0.128 4.212 4.340 -0.001 0.000 0.201 233 Q C 1.561 177.397 176.000 -0.274 0.000 0.972 233 Q CA 1.782 57.476 55.803 -0.182 0.000 0.847 233 Q CB -0.081 28.600 28.738 -0.094 0.000 0.903 233 Q HN 0.203 nan 8.270 nan 0.000 0.433 234 T N 1.809 116.077 114.554 -0.476 0.000 2.737 234 T HA -0.028 4.322 4.350 -0.001 0.000 0.265 234 T C 2.002 176.358 174.700 -0.573 0.000 1.038 234 T CA 1.266 63.031 62.100 -0.558 0.000 1.144 234 T CB -0.159 68.141 68.868 -0.947 0.000 0.866 234 T HN 0.262 nan 8.240 nan 0.000 0.434 235 I N 1.385 121.492 120.570 -0.771 0.000 2.286 235 I HA -0.152 4.017 4.170 -0.001 0.000 0.248 235 I C 2.717 178.655 176.117 -0.298 0.000 1.115 235 I CA 0.977 61.770 61.300 -0.845 0.000 1.392 235 I CB -0.367 37.094 38.000 -0.899 0.000 1.065 235 I HN 0.187 nan 8.210 nan 0.000 0.418 236 A N -0.628 122.054 122.820 -0.229 0.000 2.209 236 A HA -0.038 4.281 4.320 -0.001 0.000 0.212 236 A C 1.968 179.520 177.584 -0.053 0.000 1.158 236 A CA 1.272 53.247 52.037 -0.103 0.000 0.742 236 A CB -0.217 18.726 19.000 -0.096 0.000 0.790 236 A HN 0.389 nan 8.150 nan 0.000 0.472 237 S N -0.517 115.146 115.700 -0.061 0.000 2.780 237 S HA 0.240 4.709 4.470 -0.001 0.000 0.248 237 S C 0.172 174.796 174.600 0.041 0.000 1.036 237 S CA -0.632 57.560 58.200 -0.013 0.000 1.061 237 S CB 0.129 63.309 63.200 -0.034 0.000 1.037 237 S HN 0.582 nan 8.310 nan 0.000 0.584 238 N N 0.000 118.766 118.700 0.109 0.000 1.763 238 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 238 N CA 0.000 53.185 53.050 0.225 0.000 0.885 238 N CB 0.000 38.682 38.487 0.325 0.000 1.341 238 N HN 0.000 nan 8.380 nan 0.000 0.667