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 3a7y_1_A DATA FIRST_RESID 19 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.095 176.117 -0.037 0.000 1.063 19 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 19 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 20 V N 3.960 123.868 119.914 -0.011 0.000 2.427 20 V HA 0.703 4.874 4.120 0.086 0.000 0.286 20 V C 1.118 177.210 176.094 -0.003 0.000 1.034 20 V CA 0.494 62.786 62.300 -0.013 0.000 0.893 20 V CB 1.296 33.117 31.823 -0.003 0.000 0.982 20 V HN 1.151 nan 8.190 nan 0.000 0.452 21 G N 3.458 112.251 108.800 -0.012 0.000 2.147 21 G HA2 -0.144 3.867 3.960 0.086 0.000 0.244 21 G HA3 -0.144 3.867 3.960 0.086 0.000 0.244 21 G C 0.463 175.370 174.900 0.010 0.000 1.005 21 G CA 0.268 45.360 45.100 -0.013 0.000 0.713 21 G HN 1.293 nan 8.290 nan 0.000 0.515 22 G N -0.683 108.127 108.800 0.016 0.000 2.782 22 G HA2 0.874 4.885 3.960 0.086 0.000 0.201 22 G HA3 0.874 4.885 3.960 0.086 0.000 0.201 22 G C -0.322 174.650 174.900 0.120 0.000 1.374 22 G CA -0.398 44.732 45.100 0.049 0.000 1.039 22 G HN 1.346 nan 8.290 nan 0.000 0.576 23 Y N -3.188 117.089 120.300 -0.037 0.000 2.588 23 Y HA 0.659 5.263 4.550 0.089 0.000 0.343 23 Y C -0.216 175.656 175.900 -0.047 0.000 1.065 23 Y CA -1.307 56.771 58.100 -0.037 0.000 1.038 23 Y CB 0.718 39.160 38.460 -0.030 0.000 1.297 23 Y HN 0.400 nan 8.280 nan 0.000 0.467 24 T N 1.856 116.442 114.554 0.054 0.000 2.784 24 T HA 0.036 4.438 4.350 0.086 0.000 0.291 24 T C 0.868 175.559 174.700 -0.014 0.000 0.942 24 T CA -0.127 61.955 62.100 -0.030 0.000 1.161 24 T CB 0.156 69.039 68.868 0.026 0.000 0.885 24 T HN 0.916 nan 8.240 nan 0.000 0.534 25 c N 2.830 121.316 118.600 -0.191 0.000 2.413 25 c HA 0.280 4.902 4.570 0.086 0.000 0.276 25 c C 1.717 175.813 174.090 0.009 0.000 1.236 25 c CA 0.580 56.823 56.329 -0.144 0.000 1.735 25 c CB -1.651 40.718 42.510 -0.235 0.000 2.031 25 c HN 1.255 nan 8.230 nan 0.000 0.474 26 G N -0.747 108.046 108.800 -0.012 0.000 2.906 26 G HA2 0.404 4.415 3.960 0.086 0.000 0.686 26 G HA3 0.404 4.415 3.960 0.086 0.000 0.686 26 G C -0.451 174.445 174.900 -0.008 0.000 1.170 26 G CA -0.471 44.635 45.100 0.010 0.000 0.775 26 G HN 1.099 nan 8.290 nan 0.000 0.630 27 A N 1.653 124.479 122.820 0.010 0.000 2.561 27 A HA 0.498 4.870 4.320 0.086 0.000 0.251 27 A C 1.401 178.989 177.584 0.006 0.000 1.062 27 A CA 1.306 53.354 52.037 0.019 0.000 0.761 27 A CB -0.593 18.426 19.000 0.031 0.000 0.986 27 A HN 2.216 nan 8.150 nan 0.000 0.510 28 N N 0.318 119.019 118.700 0.001 0.000 2.741 28 N HA -0.240 4.551 4.740 0.086 0.000 0.251 28 N C 0.787 176.276 175.510 -0.035 0.000 1.112 28 N CA 1.297 54.340 53.050 -0.012 0.000 0.750 28 N CB -1.672 36.819 38.487 0.007 0.000 1.119 28 N HN 0.974 nan 8.380 nan 0.000 0.561 29 T N -4.125 110.399 114.554 -0.050 0.000 3.088 29 T HA 0.176 4.577 4.350 0.086 0.000 0.259 29 T C 0.589 175.227 174.700 -0.102 0.000 1.122 29 T CA 0.518 62.590 62.100 -0.046 0.000 1.095 29 T CB 0.393 69.250 68.868 -0.017 0.000 0.930 29 T HN 0.066 nan 8.240 nan 0.000 0.508 30 V N 3.589 123.380 119.914 -0.204 0.000 2.271 30 V HA 0.308 4.479 4.120 0.086 0.000 0.259 30 V C -1.667 174.104 176.094 -0.539 0.000 1.030 30 V CA -1.624 60.406 62.300 -0.451 0.000 0.957 30 V CB 1.079 32.608 31.823 -0.489 0.000 1.186 30 V HN 0.199 nan 8.190 nan 0.000 0.471 31 P HA -0.110 nan 4.420 nan 0.000 0.230 31 P C 0.996 178.253 177.300 -0.071 0.000 1.158 31 P CA 1.000 64.024 63.100 -0.127 0.000 0.769 31 P CB 0.072 31.773 31.700 0.001 0.000 0.807 32 Y N -1.273 119.054 120.300 0.045 0.000 2.482 32 Y HA 0.365 4.969 4.550 0.090 0.000 0.270 32 Y C 1.154 177.094 175.900 0.067 0.000 1.152 32 Y CA -1.048 57.085 58.100 0.054 0.000 1.292 32 Y CB -1.322 37.165 38.460 0.046 0.000 1.070 32 Y HN -0.153 nan 8.280 nan 0.000 0.528 33 Q N 2.866 122.537 119.800 -0.214 0.000 2.286 33 Q HA 0.384 4.776 4.340 0.086 0.000 0.267 33 Q C -0.461 175.629 176.000 0.150 0.000 1.028 33 Q CA -0.433 55.350 55.803 -0.033 0.000 0.901 33 Q CB 1.088 29.695 28.738 -0.219 0.000 1.183 33 Q HN 0.362 nan 8.270 nan 0.000 0.392 34 V N 1.357 121.401 119.914 0.217 0.000 2.815 34 V HA 0.806 4.978 4.120 0.086 0.000 0.314 34 V C -0.547 175.731 176.094 0.306 0.000 1.064 34 V CA -0.709 61.725 62.300 0.224 0.000 0.952 34 V CB 1.989 33.886 31.823 0.124 0.000 1.020 34 V HN 0.738 nan 8.190 nan 0.000 0.439 35 S N 3.716 119.505 115.700 0.149 0.000 2.451 35 S HA 0.693 5.215 4.470 0.086 0.000 0.301 35 S C -0.594 173.917 174.600 -0.149 0.000 1.116 35 S CA -0.753 57.463 58.200 0.027 0.000 1.093 35 S CB 0.480 63.489 63.200 -0.319 0.000 1.017 35 S HN 0.776 nan 8.310 nan 0.000 0.482 36 L N 5.138 126.149 121.223 -0.353 0.000 2.276 36 L HA 0.518 4.910 4.340 0.086 0.000 0.286 36 L C 0.417 176.898 176.870 -0.649 0.000 1.061 36 L CA -0.641 53.863 54.840 -0.561 0.000 0.807 36 L CB 0.865 42.398 42.059 -0.876 0.000 1.177 36 L HN 0.625 nan 8.230 nan 0.000 0.429 37 N N 1.595 120.119 118.700 -0.293 0.000 2.346 37 N HA 0.260 5.051 4.740 0.086 0.000 0.289 37 N C -0.650 174.783 175.510 -0.130 0.000 1.027 37 N CA -0.254 52.668 53.050 -0.214 0.000 0.864 37 N CB 2.142 40.440 38.487 -0.315 0.000 1.370 37 N HN 0.603 nan 8.380 nan 0.000 0.481 38 S N 1.454 116.975 115.700 -0.299 0.000 2.558 38 S HA 0.434 4.956 4.470 0.086 0.000 0.238 38 S C 0.916 175.110 174.600 -0.678 0.000 1.183 38 S CA 0.120 58.038 58.200 -0.469 0.000 1.185 38 S CB -0.038 62.813 63.200 -0.582 0.000 1.003 38 S HN 0.910 nan 8.310 nan 0.000 0.478 39 G N 0.698 109.222 108.800 -0.459 0.000 2.213 39 G HA2 -0.165 3.847 3.960 0.086 0.000 0.226 39 G HA3 -0.165 3.847 3.960 0.086 0.000 0.226 39 G C -0.209 174.622 174.900 -0.115 0.000 0.992 39 G CA 0.277 45.224 45.100 -0.254 0.000 0.632 39 G HN 1.391 nan 8.290 nan 0.000 0.511 40 Y N -2.406 117.871 120.300 -0.039 0.000 2.662 40 Y HA 0.680 5.283 4.550 0.088 0.000 0.334 40 Y C -0.340 175.570 175.900 0.016 0.000 1.185 40 Y CA -1.420 56.662 58.100 -0.029 0.000 1.074 40 Y CB 0.079 38.522 38.460 -0.027 0.000 1.330 40 Y HN 0.441 nan 8.280 nan 0.000 0.458 41 H N 2.443 121.532 119.070 0.031 0.000 2.964 41 H HA 0.267 4.870 4.556 0.077 0.000 0.328 41 H C -0.044 175.404 175.328 0.199 0.000 1.030 41 H CA 0.608 56.623 56.048 -0.055 0.000 1.445 41 H CB 0.524 30.183 29.762 -0.172 0.000 1.449 41 H HN 0.683 nan 8.280 nan 0.000 0.581 42 F N 1.136 120.743 119.950 -0.571 0.000 2.871 42 F HA 0.443 5.031 4.527 0.101 0.000 0.344 42 F C -0.704 174.875 175.800 -0.369 0.000 1.078 42 F CA -0.736 57.085 58.000 -0.298 0.000 1.149 42 F CB -0.020 38.970 39.000 -0.017 0.000 1.087 42 F HN 0.492 nan 8.300 nan 0.000 0.557 43 c N 0.632 118.542 118.600 -1.149 0.000 3.303 43 c HA 0.717 5.338 4.570 0.086 0.000 0.340 43 c C 0.610 174.511 174.090 -0.315 0.000 1.274 43 c CA -0.617 55.373 56.329 -0.565 0.000 1.234 43 c CB 1.100 43.289 42.510 -0.536 0.000 1.532 43 c HN 0.718 nan 8.230 nan 0.000 0.483 44 G N 0.215 109.038 108.800 0.039 0.000 2.535 44 G HA2 0.797 4.809 3.960 0.086 0.000 0.303 44 G HA3 0.797 4.809 3.960 0.086 0.000 0.303 44 G C -0.164 174.769 174.900 0.056 0.000 1.237 44 G CA 0.282 45.486 45.100 0.172 0.000 0.986 44 G HN 1.453 nan 8.290 nan 0.000 0.494 45 G N -1.805 107.062 108.800 0.112 0.000 2.559 45 G HA2 0.527 4.539 3.960 0.086 0.000 0.291 45 G HA3 0.527 4.539 3.960 0.086 0.000 0.291 45 G C -1.343 173.650 174.900 0.154 0.000 1.424 45 G CA -0.345 44.812 45.100 0.096 0.000 0.786 45 G HN 0.875 nan 8.290 nan 0.000 0.485 46 S N -0.477 115.318 115.700 0.158 0.000 2.561 46 S HA 0.505 5.026 4.470 0.086 0.000 0.303 46 S C -0.742 173.964 174.600 0.177 0.000 1.110 46 S CA -0.497 57.828 58.200 0.209 0.000 1.034 46 S CB 1.707 65.012 63.200 0.175 0.000 1.010 46 S HN 0.748 nan 8.310 nan 0.000 0.482 47 L N 4.920 126.265 121.223 0.204 0.000 2.361 47 L HA 0.433 4.825 4.340 0.086 0.000 0.278 47 L C 0.578 177.537 176.870 0.147 0.000 1.113 47 L CA 0.286 55.227 54.840 0.168 0.000 0.849 47 L CB 0.100 42.256 42.059 0.162 0.000 1.155 47 L HN 0.825 nan 8.230 nan 0.000 0.452 48 I N 0.894 121.547 120.570 0.139 0.000 4.187 48 I HA 0.432 4.653 4.170 0.086 0.000 0.326 48 I C -0.039 176.137 176.117 0.099 0.000 1.302 48 I CA -0.180 61.179 61.300 0.098 0.000 1.196 48 I CB 0.025 38.069 38.000 0.073 0.000 1.095 48 I HN 0.674 nan 8.210 nan 0.000 0.411 49 N N 0.069 118.855 118.700 0.143 0.000 3.364 49 N HA 0.126 4.918 4.740 0.086 0.000 0.294 49 N C 0.491 176.082 175.510 0.134 0.000 1.562 49 N CA -0.023 53.105 53.050 0.131 0.000 0.862 49 N CB 0.462 39.030 38.487 0.134 0.000 1.691 49 N HN -0.091 nan 8.380 nan 0.000 0.572 50 S N -1.498 114.266 115.700 0.108 0.000 2.442 50 S HA -0.143 4.378 4.470 0.086 0.000 0.236 50 S C 0.690 175.321 174.600 0.052 0.000 1.007 50 S CA 1.116 59.360 58.200 0.074 0.000 0.965 50 S CB -0.533 62.700 63.200 0.054 0.000 0.773 50 S HN 0.626 nan 8.310 nan 0.000 0.504 51 Q N -1.260 118.587 119.800 0.079 0.000 2.189 51 Q HA 0.291 4.683 4.340 0.086 0.000 0.223 51 Q C -1.162 174.672 176.000 -0.276 0.000 0.828 51 Q CA -0.207 55.541 55.803 -0.091 0.000 0.967 51 Q CB 0.593 29.252 28.738 -0.131 0.000 1.139 51 Q HN 0.616 nan 8.270 nan 0.000 0.497 52 W N 0.339 121.642 121.300 0.006 0.000 2.998 52 W HA 0.538 5.244 4.660 0.077 0.000 0.335 52 W C -0.939 175.590 176.519 0.016 0.000 1.110 52 W CA -0.622 56.723 57.345 0.001 0.000 1.230 52 W CB 1.532 30.979 29.460 -0.022 0.000 1.405 52 W HN -0.357 nan 8.180 nan 0.000 0.493 53 V N 3.349 123.424 119.914 0.267 0.000 2.604 53 V HA 0.551 4.723 4.120 0.086 0.000 0.305 53 V C -0.601 175.612 176.094 0.199 0.000 1.043 53 V CA -1.121 61.290 62.300 0.185 0.000 0.888 53 V CB 1.837 33.724 31.823 0.107 0.000 0.995 53 V HN 0.280 nan 8.190 nan 0.000 0.429 54 V N 3.466 123.474 119.914 0.157 0.000 2.427 54 V HA 0.712 4.884 4.120 0.086 0.000 0.286 54 V C 0.200 176.358 176.094 0.107 0.000 1.034 54 V CA 0.146 62.530 62.300 0.141 0.000 0.893 54 V CB 1.551 33.450 31.823 0.127 0.000 0.982 54 V HN 0.956 nan 8.190 nan 0.000 0.452 55 S N 2.794 118.544 115.700 0.084 0.000 2.911 55 S HA 0.881 5.403 4.470 0.086 0.000 0.319 55 S C -0.461 174.129 174.600 -0.018 0.000 1.154 55 S CA 0.047 58.264 58.200 0.028 0.000 0.857 55 S CB 1.754 64.954 63.200 -0.000 0.000 1.279 55 S HN 1.093 nan 8.310 nan 0.000 0.593 56 A N 0.624 123.381 122.820 -0.105 0.000 2.327 56 A HA 0.720 5.091 4.320 0.086 0.000 0.283 56 A C 1.215 178.651 177.584 -0.247 0.000 1.127 56 A CA 0.177 52.101 52.037 -0.189 0.000 0.810 56 A CB 0.273 19.072 19.000 -0.335 0.000 1.066 56 A HN 1.314 nan 8.150 nan 0.000 0.492 57 A N 1.139 123.754 122.820 -0.343 0.000 1.978 57 A HA -0.184 4.188 4.320 0.086 0.000 0.220 57 A C 1.740 179.085 177.584 -0.399 0.000 1.170 57 A CA 1.831 53.539 52.037 -0.549 0.000 0.636 57 A CB -1.022 17.172 19.000 -1.343 0.000 0.810 57 A HN 1.097 nan 8.150 nan 0.000 0.448 58 H N -2.212 116.724 119.070 -0.224 0.000 2.563 58 H HA -0.001 4.608 4.556 0.089 0.000 0.272 58 H C 1.248 176.646 175.328 0.116 0.000 1.005 58 H CA 1.166 57.248 56.048 0.057 0.000 1.171 58 H CB -0.588 29.264 29.762 0.150 0.000 1.351 58 H HN 0.411 nan 8.280 nan 0.000 0.602 59 c N 0.914 119.406 118.600 -0.180 0.000 2.697 59 c HA 0.066 4.688 4.570 0.086 0.000 0.267 59 c C 0.820 175.011 174.090 0.169 0.000 1.278 59 c CA -0.691 55.663 56.329 0.042 0.000 1.708 59 c CB -2.057 40.420 42.510 -0.054 0.000 1.860 59 c HN 0.583 nan 8.230 nan 0.000 0.589 60 Y N 4.256 124.572 120.300 0.027 0.000 2.717 60 Y HA 0.319 4.920 4.550 0.085 0.000 0.330 60 Y C 0.427 176.334 175.900 0.012 0.000 1.217 60 Y CA 0.504 58.624 58.100 0.033 0.000 1.506 60 Y CB -0.058 38.409 38.460 0.012 0.000 1.268 60 Y HN 0.512 nan 8.280 nan 0.000 0.561 61 K N 2.638 122.351 120.400 -1.146 0.000 2.607 61 K HA 0.581 4.953 4.320 0.086 0.000 0.287 61 K C -1.298 174.793 176.600 -0.848 0.000 0.996 61 K CA -0.696 54.922 56.287 -1.115 0.000 0.876 61 K CB 0.641 32.740 32.500 -0.668 0.000 1.496 61 K HN 0.564 nan 8.250 nan 0.000 0.415 62 S N -0.505 114.880 115.700 -0.525 0.000 2.632 62 S HA 0.567 5.089 4.470 0.086 0.000 0.267 62 S C 0.895 175.373 174.600 -0.204 0.000 1.276 62 S CA 0.055 58.107 58.200 -0.247 0.000 0.998 62 S CB 0.714 63.849 63.200 -0.108 0.000 0.953 62 S HN 1.713 nan 8.310 nan 0.000 0.547 63 G N 0.466 109.191 108.800 -0.125 0.000 2.272 63 G HA2 -0.207 3.804 3.960 0.086 0.000 0.280 63 G HA3 -0.207 3.804 3.960 0.086 0.000 0.280 63 G C -0.191 174.641 174.900 -0.114 0.000 1.067 63 G CA 0.034 45.066 45.100 -0.114 0.000 0.902 63 G HN 0.791 nan 8.290 nan 0.000 0.500 64 I N 0.144 120.668 120.570 -0.077 0.000 2.441 64 I HA 0.269 4.491 4.170 0.086 0.000 0.287 64 I C 0.706 176.790 176.117 -0.055 0.000 1.049 64 I CA -0.137 61.150 61.300 -0.021 0.000 1.381 64 I CB 1.459 39.477 38.000 0.031 0.000 1.409 64 I HN 0.296 nan 8.210 nan 0.000 0.523 65 Q N 5.818 125.569 119.800 -0.082 0.000 2.322 65 Q HA 0.441 4.832 4.340 0.086 0.000 0.265 65 Q C -1.418 174.508 176.000 -0.125 0.000 0.985 65 Q CA -0.714 55.024 55.803 -0.108 0.000 0.849 65 Q CB 2.047 30.689 28.738 -0.160 0.000 1.274 65 Q HN 0.479 nan 8.270 nan 0.000 0.449 66 V N 4.966 124.832 119.914 -0.080 0.000 2.498 66 V HA 0.378 4.549 4.120 0.086 0.000 0.279 66 V C -0.088 175.990 176.094 -0.027 0.000 1.048 66 V CA -0.261 62.002 62.300 -0.061 0.000 0.967 66 V CB 1.195 33.003 31.823 -0.026 0.000 0.988 66 V HN 0.724 nan 8.190 nan 0.000 0.473 67 R N 5.605 126.079 120.500 -0.044 0.000 2.337 67 R HA 0.610 5.002 4.340 0.086 0.000 0.319 67 R C -1.080 175.289 176.300 0.115 0.000 0.954 67 R CA -0.506 55.626 56.100 0.053 0.000 0.840 67 R CB 1.292 31.494 30.300 -0.163 0.000 1.164 67 R HN 0.586 nan 8.270 nan 0.000 0.472 68 L N 0.569 121.894 121.223 0.169 0.000 2.358 68 L HA 0.522 4.914 4.340 0.086 0.000 0.268 68 L C 1.278 178.226 176.870 0.129 0.000 1.032 68 L CA -0.565 54.354 54.840 0.132 0.000 0.805 68 L CB 1.426 43.544 42.059 0.098 0.000 1.253 68 L HN 0.910 nan 8.230 nan 0.000 0.452 69 G N 0.182 109.047 108.800 0.108 0.000 2.153 69 G HA2 -0.203 3.809 3.960 0.086 0.000 0.252 69 G HA3 -0.203 3.809 3.960 0.086 0.000 0.252 69 G C 0.143 175.111 174.900 0.114 0.000 0.994 69 G CA -0.184 44.966 45.100 0.083 0.000 0.698 69 G HN 0.588 nan 8.290 nan 0.000 0.521 70 E N -0.234 120.075 120.200 0.181 0.000 2.313 70 E HA 0.392 4.793 4.350 0.086 0.000 0.276 70 E C 0.749 177.543 176.600 0.323 0.000 1.031 70 E CA -0.034 56.492 56.400 0.209 0.000 0.857 70 E CB 1.671 31.428 29.700 0.094 0.000 1.040 70 E HN 0.341 nan 8.360 nan 0.000 0.408 71 D N 1.193 121.743 120.400 0.251 0.000 3.061 71 D HA -0.062 4.629 4.640 0.086 0.000 0.243 71 D C -0.002 176.506 176.300 0.347 0.000 1.572 71 D CA -0.066 54.109 54.000 0.293 0.000 1.269 71 D CB 0.243 41.130 40.800 0.144 0.000 1.023 71 D HN 0.228 nan 8.370 nan 0.000 0.280 72 N N 1.169 119.976 118.700 0.179 0.000 2.405 72 N HA 0.049 4.840 4.740 0.086 0.000 0.260 72 N C 1.180 176.696 175.510 0.010 0.000 1.152 72 N CA -0.023 53.100 53.050 0.122 0.000 0.948 72 N CB 0.517 39.052 38.487 0.079 0.000 1.111 72 N HN 0.422 nan 8.380 nan 0.000 0.485 73 I N 0.633 121.115 120.570 -0.147 0.000 3.176 73 I HA -0.008 4.214 4.170 0.086 0.000 0.275 73 I C 0.500 176.525 176.117 -0.152 0.000 1.298 73 I CA 0.846 61.955 61.300 -0.318 0.000 1.445 73 I CB -0.188 37.370 38.000 -0.737 0.000 1.075 73 I HN 0.329 nan 8.210 nan 0.000 0.482 74 N N -0.003 118.658 118.700 -0.066 0.000 2.205 74 N HA 0.266 5.057 4.740 0.086 0.000 0.201 74 N C -0.741 174.774 175.510 0.008 0.000 1.128 74 N CA -0.134 52.901 53.050 -0.024 0.000 0.867 74 N CB 1.257 39.739 38.487 -0.008 0.000 0.996 74 N HN 0.097 nan 8.380 nan 0.000 0.503 75 V N 1.379 121.305 119.914 0.021 0.000 2.686 75 V HA 0.269 4.441 4.120 0.086 0.000 0.306 75 V C -0.211 175.911 176.094 0.047 0.000 1.065 75 V CA -0.929 61.391 62.300 0.033 0.000 0.894 75 V CB 2.211 34.053 31.823 0.031 0.000 1.004 75 V HN -0.256 nan 8.190 nan 0.000 0.424 76 V N 4.387 124.328 119.914 0.046 0.000 2.415 76 V HA 0.197 4.369 4.120 0.086 0.000 0.267 76 V C 0.946 177.043 176.094 0.006 0.000 1.042 76 V CA 0.304 62.621 62.300 0.028 0.000 1.000 76 V CB 0.544 32.370 31.823 0.006 0.000 1.015 76 V HN 1.036 nan 8.190 nan 0.000 0.478 77 E N 3.318 123.521 120.200 0.004 0.000 2.473 77 E HA 0.306 4.707 4.350 0.086 0.000 0.204 77 E C 1.564 178.157 176.600 -0.010 0.000 0.994 77 E CA 0.637 57.040 56.400 0.005 0.000 0.945 77 E CB 0.949 30.664 29.700 0.024 0.000 0.990 77 E HN 1.005 nan 8.360 nan 0.000 0.493 78 G N 1.258 110.038 108.800 -0.033 0.000 2.367 78 G HA2 -0.157 3.854 3.960 0.086 0.000 0.181 78 G HA3 -0.157 3.854 3.960 0.086 0.000 0.181 78 G C 0.609 175.479 174.900 -0.050 0.000 1.000 78 G CA -0.244 44.830 45.100 -0.044 0.000 0.693 78 G HN 0.093 nan 8.290 nan 0.000 0.480 79 N N 0.788 119.464 118.700 -0.039 0.000 2.177 79 N HA 0.186 4.978 4.740 0.086 0.000 0.218 79 N C -0.012 175.472 175.510 -0.043 0.000 1.182 79 N CA 0.103 53.134 53.050 -0.031 0.000 0.882 79 N CB 0.813 39.299 38.487 -0.003 0.000 1.052 79 N HN 0.502 nan 8.380 nan 0.000 0.519 80 E N 1.247 121.392 120.200 -0.092 0.000 2.398 80 E HA 0.108 4.510 4.350 0.086 0.000 0.263 80 E C -0.144 176.342 176.600 -0.189 0.000 1.046 80 E CA 0.528 56.849 56.400 -0.131 0.000 0.908 80 E CB 0.683 30.193 29.700 -0.316 0.000 0.963 80 E HN 0.089 nan 8.360 nan 0.000 0.431 81 Q N 1.787 121.544 119.800 -0.072 0.000 2.310 81 Q HA 0.387 4.778 4.340 0.086 0.000 0.270 81 Q C -1.199 174.898 176.000 0.162 0.000 1.025 81 Q CA -0.659 55.112 55.803 -0.053 0.000 0.772 81 Q CB 1.288 30.027 28.738 0.001 0.000 1.253 81 Q HN 0.359 nan 8.270 nan 0.000 0.450 82 F N 3.334 123.266 119.950 -0.030 0.000 2.385 82 F HA 0.538 5.099 4.527 0.057 0.000 0.360 82 F C 0.004 175.780 175.800 -0.040 0.000 1.122 82 F CA -1.274 56.702 58.000 -0.040 0.000 1.090 82 F CB 0.595 39.568 39.000 -0.044 0.000 1.150 82 F HN 0.339 nan 8.300 nan 0.000 0.472 83 I N 2.096 122.747 120.570 0.135 0.000 2.478 83 I HA 0.237 4.459 4.170 0.086 0.000 0.287 83 I C -0.098 176.020 176.117 0.001 0.000 1.042 83 I CA -0.576 60.752 61.300 0.046 0.000 1.067 83 I CB 2.060 40.070 38.000 0.016 0.000 1.233 83 I HN 0.326 nan 8.210 nan 0.000 0.431 84 S N 3.798 119.489 115.700 -0.015 0.000 2.572 84 S HA 0.412 4.934 4.470 0.086 0.000 0.279 84 S C 0.388 174.953 174.600 -0.059 0.000 1.341 84 S CA -0.615 57.561 58.200 -0.040 0.000 1.043 84 S CB 1.094 64.272 63.200 -0.037 0.000 0.887 84 S HN 0.687 nan 8.310 nan 0.000 0.516 85 A N 2.017 124.798 122.820 -0.064 0.000 2.401 85 A HA 0.412 4.784 4.320 0.086 0.000 0.259 85 A C 1.232 178.767 177.584 -0.081 0.000 1.103 85 A CA -0.267 51.721 52.037 -0.082 0.000 0.789 85 A CB 0.169 19.134 19.000 -0.058 0.000 1.035 85 A HN 0.904 nan 8.150 nan 0.000 0.491 86 S N 1.120 116.750 115.700 -0.117 0.000 2.470 86 S HA 0.186 4.708 4.470 0.086 0.000 0.222 86 S C 0.453 175.011 174.600 -0.069 0.000 1.024 86 S CA 0.616 58.760 58.200 -0.094 0.000 0.931 86 S CB -0.313 62.816 63.200 -0.118 0.000 0.791 86 S HN 0.967 nan 8.310 nan 0.000 0.513 87 K N -0.172 120.175 120.400 -0.088 0.000 2.587 87 K HA 0.644 5.015 4.320 0.086 0.000 0.276 87 K C -1.680 174.936 176.600 0.027 0.000 0.956 87 K CA -0.627 55.652 56.287 -0.013 0.000 0.857 87 K CB 1.478 33.982 32.500 0.008 0.000 1.431 87 K HN -0.078 nan 8.250 nan 0.000 0.420 88 S N 1.720 117.492 115.700 0.120 0.000 2.503 88 S HA 0.608 5.130 4.470 0.086 0.000 0.301 88 S C -0.689 174.031 174.600 0.200 0.000 1.087 88 S CA -0.830 57.485 58.200 0.191 0.000 1.042 88 S CB 0.630 64.001 63.200 0.285 0.000 1.043 88 S HN 0.508 nan 8.310 nan 0.000 0.489 89 I N 2.580 123.293 120.570 0.239 0.000 2.448 89 I HA 0.299 4.521 4.170 0.086 0.000 0.281 89 I C -0.636 175.649 176.117 0.280 0.000 1.027 89 I CA -0.731 60.713 61.300 0.240 0.000 1.111 89 I CB 1.499 39.657 38.000 0.262 0.000 1.236 89 I HN 0.245 nan 8.210 nan 0.000 0.452 90 V N 5.161 125.165 119.914 0.150 0.000 2.686 90 V HA 0.048 4.220 4.120 0.086 0.000 0.295 90 V C 0.801 176.972 176.094 0.129 0.000 1.055 90 V CA -0.293 62.060 62.300 0.089 0.000 1.050 90 V CB 0.804 32.596 31.823 -0.053 0.000 0.984 90 V HN 0.613 nan 8.190 nan 0.000 0.482 91 H N 7.908 126.913 119.070 -0.108 0.000 3.064 91 H HA -0.003 4.603 4.556 0.084 0.000 0.329 91 H C -1.407 173.819 175.328 -0.170 0.000 1.020 91 H CA -0.817 54.971 56.048 -0.433 0.000 1.402 91 H CB 1.478 30.840 29.762 -0.666 0.000 1.379 91 H HN 0.421 nan 8.280 nan 0.000 0.594 92 P HA -0.097 nan 4.420 nan 0.000 0.219 92 P C 0.638 177.952 177.300 0.024 0.000 1.146 92 P CA 1.031 64.036 63.100 -0.157 0.000 0.808 92 P CB 0.396 31.967 31.700 -0.216 0.000 0.779 93 S N -2.202 113.644 115.700 0.243 0.000 2.593 93 S HA 0.096 4.617 4.470 0.086 0.000 0.236 93 S C 0.192 174.891 174.600 0.165 0.000 0.991 93 S CA -0.604 57.716 58.200 0.199 0.000 0.963 93 S CB -0.732 62.586 63.200 0.196 0.000 0.865 93 S HN 0.086 nan 8.310 nan 0.000 0.488 94 Y N 4.085 124.420 120.300 0.059 0.000 2.717 94 Y HA 0.190 4.794 4.550 0.091 0.000 0.330 94 Y C 0.162 176.052 175.900 -0.017 0.000 1.217 94 Y CA -0.349 57.744 58.100 -0.011 0.000 1.506 94 Y CB 0.167 38.622 38.460 -0.008 0.000 1.268 94 Y HN 0.086 nan 8.280 nan 0.000 0.561 95 N N 3.741 122.091 118.700 -0.584 0.000 2.483 95 N HA 0.075 4.866 4.740 0.086 0.000 0.267 95 N C 0.198 175.168 175.510 -0.900 0.000 0.998 95 N CA 0.267 52.958 53.050 -0.599 0.000 0.918 95 N CB 1.407 39.724 38.487 -0.283 0.000 1.215 95 N HN 0.762 nan 8.380 nan 0.000 0.500 96 S N 2.829 117.980 115.700 -0.914 0.000 2.481 96 S HA -0.054 4.468 4.470 0.086 0.000 0.231 96 S C 1.120 175.541 174.600 -0.300 0.000 0.996 96 S CA 0.694 58.534 58.200 -0.600 0.000 0.942 96 S CB -0.190 62.857 63.200 -0.255 0.000 0.768 96 S HN 0.650 nan 8.310 nan 0.000 0.520 97 N N 1.423 119.954 118.700 -0.283 0.000 2.207 97 N HA -0.038 4.754 4.740 0.086 0.000 0.182 97 N C 1.800 177.149 175.510 -0.268 0.000 1.020 97 N CA 1.561 54.478 53.050 -0.223 0.000 0.858 97 N CB -0.193 38.189 38.487 -0.175 0.000 0.991 97 N HN 0.710 nan 8.380 nan 0.000 0.427 98 T N -1.494 112.894 114.554 -0.276 0.000 3.037 98 T HA 0.239 4.640 4.350 0.086 0.000 0.251 98 T C 0.952 175.447 174.700 -0.343 0.000 1.079 98 T CA -0.098 61.827 62.100 -0.292 0.000 1.067 98 T CB -0.034 68.719 68.868 -0.191 0.000 0.948 98 T HN 0.167 nan 8.240 nan 0.000 0.496 99 L N -0.097 120.960 121.223 -0.276 0.000 4.429 99 L HA -0.178 4.214 4.340 0.086 0.000 0.422 99 L C 0.173 177.072 176.870 0.047 0.000 1.149 99 L CA 0.152 54.938 54.840 -0.089 0.000 0.972 99 L CB -2.451 39.492 42.059 -0.194 0.000 2.059 99 L HN 0.371 nan 8.230 nan 0.000 0.870 100 N N 2.133 120.818 118.700 -0.025 0.000 2.492 100 N HA 0.088 4.879 4.740 0.086 0.000 0.262 100 N C 0.719 176.281 175.510 0.086 0.000 1.202 100 N CA 0.719 53.792 53.050 0.039 0.000 0.926 100 N CB 0.262 38.746 38.487 -0.005 0.000 1.078 100 N HN 0.246 nan 8.380 nan 0.000 0.454 101 N N 1.015 119.760 118.700 0.075 0.000 2.756 101 N HA -0.221 4.571 4.740 0.086 0.000 0.248 101 N C -1.293 174.177 175.510 -0.066 0.000 1.062 101 N CA 0.438 53.431 53.050 -0.095 0.000 0.696 101 N CB -1.126 37.219 38.487 -0.236 0.000 0.946 101 N HN 0.646 nan 8.380 nan 0.000 0.548 102 D N 1.319 121.727 120.400 0.014 0.000 2.551 102 D HA 0.418 5.109 4.640 0.086 0.000 0.223 102 D C 0.020 176.209 176.300 -0.184 0.000 1.144 102 D CA 0.079 54.083 54.000 0.006 0.000 1.025 102 D CB -0.223 40.702 40.800 0.208 0.000 1.085 102 D HN 0.509 nan 8.370 nan 0.000 0.506 103 I N 1.948 122.333 120.570 -0.308 0.000 2.752 103 I HA 0.409 4.631 4.170 0.086 0.000 0.295 103 I C -1.846 174.223 176.117 -0.080 0.000 1.219 103 I CA -0.846 60.316 61.300 -0.230 0.000 1.030 103 I CB 1.757 39.502 38.000 -0.424 0.000 1.259 103 I HN 0.128 nan 8.210 nan 0.000 0.423 104 M N 7.612 127.256 119.600 0.073 0.000 2.433 104 M HA 0.539 5.070 4.480 0.086 0.000 0.290 104 M C -2.204 174.254 176.300 0.263 0.000 1.173 104 M CA -0.626 54.792 55.300 0.196 0.000 0.905 104 M CB 2.273 34.928 32.600 0.091 0.000 1.692 104 M HN 0.519 nan 8.290 nan 0.000 0.462 105 L N 4.789 126.208 121.223 0.325 0.000 2.322 105 L HA 0.633 5.025 4.340 0.086 0.000 0.279 105 L C -1.066 176.010 176.870 0.343 0.000 1.036 105 L CA -0.657 54.368 54.840 0.309 0.000 0.807 105 L CB 1.937 44.111 42.059 0.191 0.000 1.226 105 L HN 0.659 nan 8.230 nan 0.000 0.433 106 I N 3.041 123.797 120.570 0.310 0.000 2.447 106 I HA 0.317 4.539 4.170 0.086 0.000 0.287 106 I C -0.352 175.691 176.117 -0.124 0.000 1.023 106 I CA -0.571 60.796 61.300 0.111 0.000 1.083 106 I CB 1.978 40.017 38.000 0.064 0.000 1.245 106 I HN 0.495 nan 8.210 nan 0.000 0.434 107 K N 6.859 126.951 120.400 -0.514 0.000 2.172 107 K HA 0.576 4.948 4.320 0.086 0.000 0.276 107 K C -0.890 175.408 176.600 -0.504 0.000 1.013 107 K CA -0.568 55.097 56.287 -1.036 0.000 0.913 107 K CB 1.023 32.650 32.500 -1.456 0.000 1.055 107 K HN 0.544 nan 8.250 nan 0.000 0.461 108 L N 4.736 125.696 121.223 -0.438 0.000 2.371 108 L HA 0.187 4.579 4.340 0.086 0.000 0.272 108 L C 1.391 178.137 176.870 -0.206 0.000 1.124 108 L CA -0.343 54.357 54.840 -0.234 0.000 0.816 108 L CB 0.923 42.889 42.059 -0.154 0.000 1.129 108 L HN 0.724 nan 8.230 nan 0.000 0.448 109 K N 0.843 121.164 120.400 -0.132 0.000 2.152 109 K HA -0.092 4.279 4.320 0.086 0.000 0.206 109 K C 0.519 177.071 176.600 -0.080 0.000 1.048 109 K CA 1.168 57.396 56.287 -0.098 0.000 0.933 109 K CB 0.066 32.528 32.500 -0.064 0.000 0.721 109 K HN 0.790 nan 8.250 nan 0.000 0.447 110 S N -1.093 114.564 115.700 -0.071 0.000 2.595 110 S HA 0.633 5.155 4.470 0.086 0.000 0.281 110 S C -0.792 173.779 174.600 -0.050 0.000 1.117 110 S CA -1.192 56.977 58.200 -0.050 0.000 0.873 110 S CB 2.067 65.249 63.200 -0.030 0.000 1.108 110 S HN 0.116 nan 8.310 nan 0.000 0.477 111 A N 1.336 124.136 122.820 -0.033 0.000 2.477 111 A HA 0.661 5.033 4.320 0.086 0.000 0.246 111 A C 0.811 178.392 177.584 -0.006 0.000 1.078 111 A CA -0.049 51.977 52.037 -0.018 0.000 0.770 111 A CB -0.660 18.340 19.000 -0.000 0.000 1.011 111 A HN 1.692 nan 8.150 nan 0.000 0.494 112 A N 2.744 125.567 122.820 0.004 0.000 2.445 112 A HA 0.469 4.840 4.320 0.086 0.000 0.242 112 A C 0.740 178.334 177.584 0.017 0.000 1.075 112 A CA 0.006 52.052 52.037 0.015 0.000 0.777 112 A CB -0.092 18.926 19.000 0.031 0.000 1.013 112 A HN 0.949 nan 8.150 nan 0.000 0.493 113 S N 1.690 117.397 115.700 0.012 0.000 2.448 113 S HA 0.377 4.898 4.470 0.086 0.000 0.279 113 S C -0.142 174.470 174.600 0.020 0.000 1.195 113 S CA -0.200 58.007 58.200 0.012 0.000 1.051 113 S CB -0.131 63.070 63.200 0.002 0.000 0.948 113 S HN 0.481 nan 8.310 nan 0.000 0.493 114 L N 4.833 126.071 121.223 0.025 0.000 2.292 114 L HA 0.497 4.888 4.340 0.086 0.000 0.284 114 L C 0.272 177.158 176.870 0.027 0.000 1.065 114 L CA -0.525 54.335 54.840 0.033 0.000 0.806 114 L CB 0.526 42.610 42.059 0.041 0.000 1.175 114 L HN 0.715 nan 8.230 nan 0.000 0.431 115 N N -0.239 118.478 118.700 0.028 0.000 3.418 115 N HA 0.243 5.035 4.740 0.086 0.000 0.316 115 N C 0.013 175.540 175.510 0.028 0.000 1.601 115 N CA -0.816 52.248 53.050 0.023 0.000 0.805 115 N CB 0.802 39.298 38.487 0.015 0.000 1.873 115 N HN 0.130 nan 8.380 nan 0.000 0.615 116 S N -1.159 114.555 115.700 0.024 0.000 2.423 116 S HA 0.040 4.561 4.470 0.086 0.000 0.231 116 S C 1.316 175.932 174.600 0.026 0.000 1.014 116 S CA 0.822 59.038 58.200 0.027 0.000 0.965 116 S CB -0.369 62.843 63.200 0.021 0.000 0.785 116 S HN 0.398 nan 8.310 nan 0.000 0.495 117 R N -0.089 120.423 120.500 0.021 0.000 2.254 117 R HA 0.186 4.577 4.340 0.086 0.000 0.195 117 R C -0.447 175.866 176.300 0.022 0.000 0.957 117 R CA 0.348 56.458 56.100 0.016 0.000 1.024 117 R CB 0.531 30.839 30.300 0.013 0.000 0.952 117 R HN 0.117 nan 8.270 nan 0.000 0.484 118 V N 1.082 121.015 119.914 0.033 0.000 2.409 118 V HA 0.644 4.815 4.120 0.086 0.000 0.290 118 V C -0.723 175.408 176.094 0.062 0.000 1.017 118 V CA -0.750 61.578 62.300 0.047 0.000 0.841 118 V CB 1.395 33.244 31.823 0.043 0.000 1.003 118 V HN 0.183 nan 8.190 nan 0.000 0.426 119 A N 3.477 126.350 122.820 0.089 0.000 2.572 119 A HA 0.896 5.267 4.320 0.086 0.000 0.295 119 A C -0.126 177.550 177.584 0.153 0.000 1.072 119 A CA -0.410 51.691 52.037 0.108 0.000 0.691 119 A CB 1.959 21.023 19.000 0.108 0.000 1.291 119 A HN 0.942 nan 8.150 nan 0.000 0.404 120 S N 0.325 116.099 115.700 0.124 0.000 2.603 120 S HA 0.634 5.155 4.470 0.086 0.000 0.268 120 S C -0.120 174.542 174.600 0.104 0.000 1.317 120 S CA -0.260 58.014 58.200 0.123 0.000 1.012 120 S CB 0.873 64.124 63.200 0.086 0.000 0.926 120 S HN 1.233 nan 8.310 nan 0.000 0.539 121 I N 1.230 121.821 120.570 0.035 0.000 2.412 121 I HA 0.415 4.636 4.170 0.086 0.000 0.296 121 I C -0.057 176.011 176.117 -0.082 0.000 0.987 121 I CA -0.153 61.071 61.300 -0.127 0.000 1.180 121 I CB 1.740 39.435 38.000 -0.509 0.000 1.340 121 I HN 0.785 nan 8.210 nan 0.000 0.455 122 S N 6.740 122.393 115.700 -0.078 0.000 2.562 122 S HA 0.369 4.891 4.470 0.086 0.000 0.281 122 S C -0.025 174.546 174.600 -0.049 0.000 1.333 122 S CA -0.442 57.730 58.200 -0.047 0.000 1.052 122 S CB 0.192 63.369 63.200 -0.037 0.000 0.884 122 S HN 0.466 nan 8.310 nan 0.000 0.506 123 L N 4.330 125.539 121.223 -0.023 0.000 2.436 123 L HA 0.342 4.733 4.340 0.086 0.000 0.265 123 L C -1.806 175.060 176.870 -0.008 0.000 1.168 123 L CA -1.904 52.932 54.840 -0.006 0.000 0.815 123 L CB 0.120 42.184 42.059 0.007 0.000 1.109 123 L HN 0.396 nan 8.230 nan 0.000 0.462 124 P HA 0.098 nan 4.420 nan 0.000 0.274 124 P C 0.119 177.418 177.300 -0.003 0.000 1.231 124 P CA -0.373 62.723 63.100 -0.008 0.000 0.790 124 P CB 0.914 32.611 31.700 -0.006 0.000 0.951 125 T N -2.952 111.595 114.554 -0.011 0.000 3.014 125 T HA 0.176 4.578 4.350 0.086 0.000 0.250 125 T C 0.689 175.382 174.700 -0.013 0.000 1.060 125 T CA 0.217 62.311 62.100 -0.010 0.000 1.040 125 T CB -0.299 68.562 68.868 -0.012 0.000 0.971 125 T HN 0.591 nan 8.240 nan 0.000 0.497 126 S N -0.435 115.253 115.700 -0.020 0.000 2.607 126 S HA 0.604 5.126 4.470 0.086 0.000 0.273 126 S C -0.398 174.179 174.600 -0.038 0.000 1.148 126 S CA -1.021 57.163 58.200 -0.026 0.000 0.833 126 S CB 0.958 64.141 63.200 -0.029 0.000 1.130 126 S HN 0.349 nan 8.310 nan 0.000 0.470 127 c N 2.123 120.696 118.600 -0.045 0.000 2.689 127 c HA 0.727 5.348 4.570 0.086 0.000 0.409 127 c C 1.468 175.496 174.090 -0.102 0.000 1.293 127 c CA 0.054 56.340 56.329 -0.071 0.000 2.136 127 c CB -0.523 41.948 42.510 -0.066 0.000 2.719 127 c HN 1.057 nan 8.230 nan 0.000 0.644 128 A N 2.773 125.496 122.820 -0.162 0.000 2.271 128 A HA 0.632 5.004 4.320 0.086 0.000 0.288 128 A C 0.217 177.687 177.584 -0.189 0.000 1.094 128 A CA -0.128 51.800 52.037 -0.181 0.000 0.828 128 A CB 0.293 19.151 19.000 -0.238 0.000 1.091 128 A HN 0.877 nan 8.150 nan 0.000 0.493 129 S N -0.316 115.293 115.700 -0.151 0.000 2.638 129 S HA 0.634 5.155 4.470 0.086 0.000 0.298 129 S C 0.366 174.889 174.600 -0.128 0.000 1.111 129 S CA -0.071 58.056 58.200 -0.121 0.000 1.027 129 S CB 1.547 64.700 63.200 -0.079 0.000 1.064 129 S HN 1.334 nan 8.310 nan 0.000 0.525 130 A N 0.687 123.449 122.820 -0.096 0.000 2.565 130 A HA 0.462 4.833 4.320 0.086 0.000 0.237 130 A C 1.505 179.050 177.584 -0.066 0.000 1.053 130 A CA 0.619 52.613 52.037 -0.072 0.000 0.755 130 A CB -1.150 17.826 19.000 -0.039 0.000 0.980 130 A HN 1.855 nan 8.150 nan 0.000 0.506 131 G N 1.671 110.431 108.800 -0.067 0.000 2.234 131 G HA2 -0.212 3.799 3.960 0.086 0.000 0.235 131 G HA3 -0.212 3.799 3.960 0.086 0.000 0.235 131 G C 0.511 175.374 174.900 -0.062 0.000 0.997 131 G CA 0.377 45.443 45.100 -0.058 0.000 0.623 131 G HN 1.308 nan 8.290 nan 0.000 0.514 132 T N 2.056 116.562 114.554 -0.079 0.000 2.902 132 T HA 0.382 4.783 4.350 0.086 0.000 0.301 132 T C 0.395 175.053 174.700 -0.069 0.000 1.012 132 T CA 0.584 62.638 62.100 -0.077 0.000 1.151 132 T CB 1.446 70.251 68.868 -0.106 0.000 0.946 132 T HN 0.531 nan 8.240 nan 0.000 0.542 133 Q N 1.831 121.604 119.800 -0.044 0.000 2.288 133 Q HA 0.383 4.774 4.340 0.086 0.000 0.254 133 Q C -1.082 174.905 176.000 -0.023 0.000 0.932 133 Q CA -0.483 55.304 55.803 -0.026 0.000 0.902 133 Q CB 0.426 29.165 28.738 0.001 0.000 1.203 133 Q HN 0.779 nan 8.270 nan 0.000 0.415 134 c N 2.988 121.579 118.600 -0.015 0.000 2.971 134 c HA 0.601 5.223 4.570 0.086 0.000 0.310 134 c C -1.005 173.098 174.090 0.022 0.000 1.285 134 c CA -0.972 55.350 56.329 -0.011 0.000 1.593 134 c CB 1.360 43.845 42.510 -0.042 0.000 2.076 134 c HN 0.875 nan 8.230 nan 0.000 0.472 135 L N 2.308 123.552 121.223 0.036 0.000 2.305 135 L HA 0.724 5.115 4.340 0.086 0.000 0.284 135 L C -0.844 176.048 176.870 0.036 0.000 1.013 135 L CA 0.024 54.901 54.840 0.061 0.000 0.819 135 L CB 0.398 42.516 42.059 0.098 0.000 1.227 135 L HN 0.577 nan 8.230 nan 0.000 0.417 136 I N 4.291 124.866 120.570 0.009 0.000 2.441 136 I HA 0.635 4.856 4.170 0.086 0.000 0.295 136 I C -0.283 175.808 176.117 -0.042 0.000 0.994 136 I CA -0.332 60.964 61.300 -0.006 0.000 1.144 136 I CB 1.923 39.918 38.000 -0.008 0.000 1.314 136 I HN 0.738 nan 8.210 nan 0.000 0.445 137 S N 3.303 118.974 115.700 -0.049 0.000 2.564 137 S HA 1.003 5.525 4.470 0.086 0.000 0.274 137 S C -0.545 173.947 174.600 -0.180 0.000 1.124 137 S CA -0.681 57.417 58.200 -0.170 0.000 0.869 137 S CB 2.453 65.513 63.200 -0.233 0.000 1.105 137 S HN 1.136 nan 8.310 nan 0.000 0.472 138 G N -0.107 108.496 108.800 -0.329 0.000 2.313 138 G HA2 0.375 4.387 3.960 0.086 0.000 0.296 138 G HA3 0.375 4.387 3.960 0.086 0.000 0.296 138 G C -1.438 173.233 174.900 -0.381 0.000 1.356 138 G CA -0.785 44.129 45.100 -0.311 0.000 0.833 138 G HN 0.641 nan 8.290 nan 0.000 0.552 139 W N 1.296 122.559 121.300 -0.063 0.000 3.067 139 W HA 0.400 5.076 4.660 0.027 0.000 0.417 139 W C 1.081 177.629 176.519 0.048 0.000 1.029 139 W CA -0.109 57.163 57.345 -0.123 0.000 1.992 139 W CB 0.745 29.936 29.460 -0.449 0.000 1.122 139 W HN 0.801 nan 8.180 nan 0.000 0.681 140 G N 1.176 110.126 108.800 0.250 0.000 2.653 140 G HA2 -0.079 3.932 3.960 0.086 0.000 0.265 140 G HA3 -0.079 3.932 3.960 0.086 0.000 0.265 140 G C 0.117 174.981 174.900 -0.061 0.000 1.237 140 G CA -0.411 44.834 45.100 0.241 0.000 0.946 140 G HN -0.055 nan 8.290 nan 0.000 0.522 141 N N -0.729 117.756 118.700 -0.359 0.000 2.356 141 N HA -0.039 4.753 4.740 0.086 0.000 0.252 141 N C 1.541 176.895 175.510 -0.259 0.000 1.241 141 N CA 0.850 53.526 53.050 -0.624 0.000 0.861 141 N CB 0.900 39.104 38.487 -0.471 0.000 1.075 141 N HN 0.495 nan 8.380 nan 0.000 0.461 142 T N -0.680 113.739 114.554 -0.225 0.000 3.069 142 T HA 0.212 4.614 4.350 0.086 0.000 0.252 142 T C 0.280 174.932 174.700 -0.080 0.000 1.053 142 T CA 0.102 62.136 62.100 -0.111 0.000 0.964 142 T CB 0.215 69.037 68.868 -0.077 0.000 1.005 142 T HN 0.223 nan 8.240 nan 0.000 0.532 143 K N 1.909 122.252 120.400 -0.095 0.000 2.221 143 K HA 0.429 4.801 4.320 0.086 0.000 0.258 143 K C 0.830 177.408 176.600 -0.037 0.000 0.944 143 K CA -0.153 56.102 56.287 -0.054 0.000 0.823 143 K CB 1.979 34.450 32.500 -0.048 0.000 1.113 143 K HN 0.233 nan 8.250 nan 0.000 0.431 144 S N -0.275 115.415 115.700 -0.017 0.000 2.496 144 S HA -0.028 4.494 4.470 0.086 0.000 0.224 144 S C 1.585 176.187 174.600 0.004 0.000 0.996 144 S CA 0.651 58.850 58.200 -0.002 0.000 0.927 144 S CB 0.290 63.493 63.200 0.005 0.000 0.774 144 S HN 0.481 nan 8.310 nan 0.000 0.524 145 S N 0.466 116.167 115.700 0.001 0.000 2.877 145 S HA 0.516 5.037 4.470 0.086 0.000 0.230 145 S C 1.298 175.903 174.600 0.008 0.000 0.999 145 S CA 0.274 58.479 58.200 0.007 0.000 0.866 145 S CB -0.425 62.779 63.200 0.007 0.000 0.819 145 S HN 0.658 nan 8.310 nan 0.000 0.607 146 G N 0.550 109.352 108.800 0.003 0.000 2.624 146 G HA2 0.451 4.462 3.960 0.086 0.000 0.217 146 G HA3 0.451 4.462 3.960 0.086 0.000 0.217 146 G C -0.932 173.969 174.900 0.002 0.000 1.506 146 G CA 0.104 45.209 45.100 0.009 0.000 1.072 146 G HN 0.402 nan 8.290 nan 0.000 0.568 147 T N -0.396 114.165 114.554 0.012 0.000 3.011 147 T HA 0.551 4.953 4.350 0.086 0.000 0.303 147 T C -1.000 173.708 174.700 0.013 0.000 0.997 147 T CA -0.244 61.861 62.100 0.009 0.000 1.007 147 T CB 1.420 70.359 68.868 0.119 0.000 1.017 147 T HN 0.584 nan 8.240 nan 0.000 0.443 148 S N 2.870 118.515 115.700 -0.091 0.000 2.668 148 S HA 0.598 5.120 4.470 0.086 0.000 0.277 148 S C -1.724 172.789 174.600 -0.145 0.000 1.170 148 S CA -0.588 57.598 58.200 -0.023 0.000 0.994 148 S CB 0.530 63.722 63.200 -0.014 0.000 1.051 148 S HN 0.561 nan 8.310 nan 0.000 0.484 149 Y N 4.895 125.227 120.300 0.053 0.000 2.328 149 Y HA 0.492 5.091 4.550 0.082 0.000 0.337 149 Y C -1.600 174.342 175.900 0.069 0.000 1.008 149 Y CA -1.486 56.657 58.100 0.071 0.000 1.129 149 Y CB 1.199 39.708 38.460 0.082 0.000 1.185 149 Y HN 0.519 nan 8.280 nan 0.000 0.476 150 P HA 0.171 nan 4.420 nan 0.000 0.278 150 P C -0.507 176.918 177.300 0.209 0.000 1.258 150 P CA -0.307 62.882 63.100 0.150 0.000 0.811 150 P CB 1.767 33.524 31.700 0.096 0.000 1.063 151 D N -0.676 119.825 120.400 0.168 0.000 2.324 151 D HA 0.033 4.724 4.640 0.086 0.000 0.212 151 D C 0.813 177.282 176.300 0.280 0.000 0.984 151 D CA 0.769 54.866 54.000 0.161 0.000 0.885 151 D CB 0.370 41.225 40.800 0.091 0.000 0.996 151 D HN 0.257 nan 8.370 nan 0.000 0.505 152 V N -0.200 119.862 119.914 0.245 0.000 2.973 152 V HA 0.424 4.596 4.120 0.086 0.000 0.314 152 V C 0.054 176.194 176.094 0.077 0.000 1.066 152 V CA -1.204 61.243 62.300 0.246 0.000 1.021 152 V CB 1.752 33.638 31.823 0.105 0.000 1.076 152 V HN -0.124 nan 8.190 nan 0.000 0.462 153 L N 3.121 124.261 121.223 -0.139 0.000 2.410 153 L HA 0.434 4.826 4.340 0.086 0.000 0.273 153 L C 0.167 176.760 176.870 -0.461 0.000 1.152 153 L CA 0.560 54.956 54.840 -0.739 0.000 0.855 153 L CB 0.038 41.606 42.059 -0.817 0.000 1.129 153 L HN 0.746 nan 8.230 nan 0.000 0.463 154 K N 4.074 124.179 120.400 -0.492 0.000 2.156 154 K HA 0.545 4.917 4.320 0.086 0.000 0.250 154 K C -1.123 175.211 176.600 -0.443 0.000 0.955 154 K CA -0.443 55.617 56.287 -0.378 0.000 0.855 154 K CB 1.738 34.090 32.500 -0.247 0.000 1.101 154 K HN 0.609 nan 8.250 nan 0.000 0.434 155 c N 1.590 119.831 118.600 -0.598 0.000 2.802 155 c HA 0.664 5.286 4.570 0.086 0.000 0.307 155 c C -1.132 172.632 174.090 -0.543 0.000 1.222 155 c CA -0.808 55.123 56.329 -0.663 0.000 1.580 155 c CB 1.448 43.330 42.510 -1.047 0.000 2.119 155 c HN 0.745 nan 8.230 nan 0.000 0.479 156 L N 2.737 123.851 121.223 -0.181 0.000 2.516 156 L HA 0.505 4.896 4.340 0.086 0.000 0.267 156 L C -0.899 176.066 176.870 0.158 0.000 0.957 156 L CA -0.166 54.712 54.840 0.064 0.000 0.860 156 L CB 1.090 43.190 42.059 0.070 0.000 1.265 156 L HN 0.622 nan 8.230 nan 0.000 0.403 157 K N 4.157 124.718 120.400 0.268 0.000 2.258 157 K HA 0.846 5.217 4.320 0.086 0.000 0.284 157 K C -0.790 175.955 176.600 0.242 0.000 1.051 157 K CA -0.275 56.136 56.287 0.207 0.000 0.923 157 K CB 1.470 34.081 32.500 0.185 0.000 1.046 157 K HN 0.717 nan 8.250 nan 0.000 0.474 158 A N 4.300 127.203 122.820 0.138 0.000 2.547 158 A HA 0.551 4.922 4.320 0.086 0.000 0.297 158 A C -2.813 174.720 177.584 -0.087 0.000 1.056 158 A CA -1.517 50.545 52.037 0.041 0.000 0.688 158 A CB 1.465 20.497 19.000 0.053 0.000 1.282 158 A HN 0.434 nan 8.150 nan 0.000 0.400 159 P HA 0.456 nan 4.420 nan 0.000 0.286 159 P C -0.428 176.802 177.300 -0.117 0.000 1.261 159 P CA -0.234 62.775 63.100 -0.152 0.000 0.821 159 P CB 0.762 32.356 31.700 -0.177 0.000 1.013 160 I N 2.602 123.127 120.570 -0.076 0.000 2.618 160 I HA 0.032 4.253 4.170 0.086 0.000 0.284 160 I C 0.922 177.026 176.117 -0.022 0.000 1.146 160 I CA 0.053 61.337 61.300 -0.027 0.000 1.425 160 I CB -0.056 37.847 38.000 -0.162 0.000 1.383 160 I HN 0.136 nan 8.210 nan 0.000 0.562 161 L N 5.344 126.595 121.223 0.046 0.000 2.399 161 L HA 0.314 4.705 4.340 0.086 0.000 0.265 161 L C 0.697 177.590 176.870 0.038 0.000 1.089 161 L CA -0.644 54.211 54.840 0.025 0.000 0.802 161 L CB 1.390 43.471 42.059 0.038 0.000 1.180 161 L HN 0.684 nan 8.230 nan 0.000 0.454 162 S N -0.854 114.857 115.700 0.020 0.000 2.568 162 S HA 0.005 4.526 4.470 0.086 0.000 0.282 162 S C 0.503 175.132 174.600 0.048 0.000 1.338 162 S CA -0.664 57.549 58.200 0.022 0.000 1.045 162 S CB 0.888 64.095 63.200 0.012 0.000 0.873 162 S HN 0.578 nan 8.310 nan 0.000 0.516 163 D N 1.820 122.250 120.400 0.049 0.000 2.149 163 D HA -0.117 4.575 4.640 0.086 0.000 0.198 163 D C 2.301 178.637 176.300 0.060 0.000 0.990 163 D CA 1.866 55.906 54.000 0.068 0.000 0.839 163 D CB -0.623 40.213 40.800 0.060 0.000 0.948 163 D HN 0.765 nan 8.370 nan 0.000 0.460 164 S N 0.323 116.048 115.700 0.042 0.000 2.368 164 S HA -0.166 4.355 4.470 0.086 0.000 0.224 164 S C 2.127 176.749 174.600 0.037 0.000 1.029 164 S CA 1.665 59.887 58.200 0.037 0.000 0.988 164 S CB -0.519 62.696 63.200 0.024 0.000 0.838 164 S HN 0.284 nan 8.310 nan 0.000 0.462 165 S N 0.571 116.291 115.700 0.033 0.000 2.406 165 S HA -0.092 4.429 4.470 0.086 0.000 0.228 165 S C 2.122 176.746 174.600 0.039 0.000 1.020 165 S CA 0.720 58.936 58.200 0.025 0.000 0.965 165 S CB -1.306 61.903 63.200 0.016 0.000 0.798 165 S HN 0.681 nan 8.310 nan 0.000 0.488 166 c N 2.118 120.761 118.600 0.070 0.000 2.436 166 c HA 0.040 4.661 4.570 0.086 0.000 0.277 166 c C 2.735 176.913 174.090 0.145 0.000 1.241 166 c CA 1.313 57.711 56.329 0.116 0.000 1.721 166 c CB -1.216 41.368 42.510 0.123 0.000 2.043 166 c HN 0.670 nan 8.230 nan 0.000 0.472 167 K N 0.472 120.941 120.400 0.115 0.000 2.097 167 K HA -0.098 4.274 4.320 0.086 0.000 0.206 167 K C 2.233 178.888 176.600 0.093 0.000 1.049 167 K CA 1.779 58.138 56.287 0.119 0.000 0.933 167 K CB -0.217 32.336 32.500 0.089 0.000 0.717 167 K HN 0.440 nan 8.250 nan 0.000 0.442 168 S N 0.739 116.470 115.700 0.052 0.000 2.382 168 S HA -0.130 4.392 4.470 0.086 0.000 0.228 168 S C 2.049 176.636 174.600 -0.023 0.000 1.027 168 S CA 1.191 59.402 58.200 0.018 0.000 0.991 168 S CB -0.139 63.065 63.200 0.006 0.000 0.823 168 S HN 0.435 nan 8.310 nan 0.000 0.469 169 A N -0.045 122.738 122.820 -0.061 0.000 1.929 169 A HA 0.071 4.443 4.320 0.086 0.000 0.216 169 A C 0.390 177.742 177.584 -0.386 0.000 1.176 169 A CA 0.902 52.783 52.037 -0.261 0.000 0.628 169 A CB -0.252 18.541 19.000 -0.345 0.000 0.816 169 A HN 0.522 nan 8.150 nan 0.000 0.444 170 Y N -0.309 120.024 120.300 0.056 0.000 2.658 170 Y HA 0.344 4.946 4.550 0.086 0.000 0.362 170 Y C -2.708 173.258 175.900 0.110 0.000 1.017 170 Y CA -3.301 54.867 58.100 0.114 0.000 1.134 170 Y CB 0.369 38.936 38.460 0.179 0.000 1.144 170 Y HN 0.102 nan 8.280 nan 0.000 0.655 171 P HA 0.084 nan 4.420 nan 0.000 0.264 171 P C 1.032 178.410 177.300 0.130 0.000 1.193 171 P CA 1.348 64.522 63.100 0.122 0.000 0.763 171 P CB 0.794 32.538 31.700 0.073 0.000 0.810 172 G N 2.633 111.497 108.800 0.106 0.000 2.168 172 G HA2 -0.312 3.699 3.960 0.086 0.000 0.263 172 G HA3 -0.312 3.699 3.960 0.086 0.000 0.263 172 G C 0.710 175.660 174.900 0.083 0.000 0.977 172 G CA 0.220 45.367 45.100 0.077 0.000 0.659 172 G HN 0.596 nan 8.290 nan 0.000 0.533 173 Q N -1.131 118.758 119.800 0.148 0.000 2.245 173 Q HA 0.302 4.693 4.340 0.086 0.000 0.250 173 Q C 0.585 176.722 176.000 0.230 0.000 0.830 173 Q CA -0.164 55.733 55.803 0.157 0.000 0.950 173 Q CB 0.972 29.852 28.738 0.238 0.000 1.124 173 Q HN 0.495 nan 8.270 nan 0.000 0.502 174 I N 2.958 123.661 120.570 0.222 0.000 2.312 174 I HA 0.120 4.342 4.170 0.086 0.000 0.291 174 I C 0.916 177.117 176.117 0.140 0.000 1.031 174 I CA 0.225 61.646 61.300 0.202 0.000 1.293 174 I CB 0.591 38.694 38.000 0.171 0.000 1.403 174 I HN 0.058 nan 8.210 nan 0.000 0.484 175 T N 1.623 116.258 114.554 0.136 0.000 2.884 175 T HA 0.228 4.630 4.350 0.086 0.000 0.277 175 T C 1.260 176.018 174.700 0.096 0.000 0.976 175 T CA -0.204 61.954 62.100 0.096 0.000 0.956 175 T CB 1.177 70.094 68.868 0.081 0.000 1.113 175 T HN 0.573 nan 8.240 nan 0.000 0.554 176 S N 0.164 115.905 115.700 0.069 0.000 2.547 176 S HA -0.050 4.472 4.470 0.086 0.000 0.235 176 S C 0.957 175.601 174.600 0.073 0.000 0.980 176 S CA 0.182 58.417 58.200 0.059 0.000 0.941 176 S CB -0.640 62.575 63.200 0.025 0.000 0.763 176 S HN 0.708 nan 8.310 nan 0.000 0.532 177 N N 0.750 119.510 118.700 0.102 0.000 2.251 177 N HA 0.378 5.169 4.740 0.086 0.000 0.217 177 N C -0.502 175.141 175.510 0.221 0.000 1.124 177 N CA 0.210 53.355 53.050 0.158 0.000 0.843 177 N CB 0.356 38.959 38.487 0.193 0.000 1.024 177 N HN 0.513 nan 8.380 nan 0.000 0.501 178 M N 0.371 120.085 119.600 0.190 0.000 2.518 178 M HA 0.465 4.996 4.480 0.086 0.000 0.300 178 M C -1.230 175.200 176.300 0.217 0.000 1.175 178 M CA -1.029 54.361 55.300 0.149 0.000 0.890 178 M CB 2.540 35.209 32.600 0.115 0.000 1.710 178 M HN -0.036 nan 8.290 nan 0.000 0.453 179 F N -0.796 119.199 119.950 0.076 0.000 2.613 179 F HA 0.846 5.423 4.527 0.082 0.000 0.314 179 F C -1.395 174.452 175.800 0.079 0.000 1.075 179 F CA -1.222 56.817 58.000 0.065 0.000 0.945 179 F CB 0.837 39.875 39.000 0.063 0.000 1.310 179 F HN 0.478 nan 8.300 nan 0.000 0.467 180 c N 2.353 121.105 118.600 0.252 0.000 2.370 180 c HA 0.949 5.570 4.570 0.086 0.000 0.354 180 c C 0.272 174.568 174.090 0.343 0.000 1.218 180 c CA 0.039 56.473 56.329 0.174 0.000 2.154 180 c CB 0.295 42.877 42.510 0.119 0.000 2.391 180 c HN 1.068 nan 8.230 nan 0.000 0.540 181 A N 2.019 125.030 122.820 0.318 0.000 2.539 181 A HA 0.986 5.358 4.320 0.086 0.000 0.296 181 A C -0.057 177.601 177.584 0.123 0.000 1.073 181 A CA 0.381 52.528 52.037 0.183 0.000 0.700 181 A CB 1.299 20.341 19.000 0.071 0.000 1.296 181 A HN 2.093 nan 8.150 nan 0.000 0.405 182 G N -0.438 108.314 108.800 -0.080 0.000 2.225 182 G HA2 0.305 4.316 3.960 0.086 0.000 0.203 182 G HA3 0.305 4.316 3.960 0.086 0.000 0.203 182 G C -1.616 173.006 174.900 -0.464 0.000 1.335 182 G CA -0.236 44.785 45.100 -0.132 0.000 1.183 182 G HN 1.312 nan 8.290 nan 0.000 0.488 183 Y N 0.556 120.890 120.300 0.057 0.000 2.322 183 Y HA 0.544 5.144 4.550 0.084 0.000 0.324 183 Y C 1.308 177.223 175.900 0.026 0.000 1.027 183 Y CA -0.774 57.348 58.100 0.038 0.000 1.179 183 Y CB 1.728 40.208 38.460 0.033 0.000 1.136 183 Y HN 0.426 nan 8.280 nan 0.000 0.449 184 L N 2.119 123.410 121.223 0.113 0.000 2.265 184 L HA -0.160 4.232 4.340 0.086 0.000 0.215 184 L C 2.276 179.185 176.870 0.066 0.000 1.117 184 L CA 1.220 56.097 54.840 0.061 0.000 0.782 184 L CB -0.037 42.037 42.059 0.025 0.000 0.914 184 L HN 0.724 nan 8.230 nan 0.000 0.441 185 E N 1.000 121.260 120.200 0.100 0.000 2.347 185 E HA 0.014 4.416 4.350 0.086 0.000 0.196 185 E C 1.038 177.672 176.600 0.056 0.000 1.008 185 E CA 0.846 57.287 56.400 0.068 0.000 0.852 185 E CB -0.073 29.666 29.700 0.065 0.000 0.783 185 E HN 0.342 nan 8.360 nan 0.000 0.505 186 G N -0.238 108.613 108.800 0.085 0.000 2.728 186 G HA2 -0.000 4.012 3.960 0.086 0.000 0.294 186 G HA3 -0.000 4.012 3.960 0.086 0.000 0.294 186 G C 0.735 175.656 174.900 0.036 0.000 1.342 186 G CA 0.575 45.714 45.100 0.064 0.000 0.866 186 G HN 1.014 nan 8.290 nan 0.000 0.534 187 G N -1.526 107.287 108.800 0.022 0.000 2.268 187 G HA2 -0.176 3.836 3.960 0.086 0.000 0.240 187 G HA3 -0.176 3.836 3.960 0.086 0.000 0.240 187 G C 0.281 175.170 174.900 -0.019 0.000 1.010 187 G CA 1.558 46.652 45.100 -0.010 0.000 0.618 187 G HN 1.400 nan 8.290 nan 0.000 0.516 188 K N 0.571 120.977 120.400 0.009 0.000 2.578 188 K HA 0.585 4.957 4.320 0.086 0.000 0.250 188 K C -1.719 174.978 176.600 0.161 0.000 0.955 188 K CA -0.725 55.581 56.287 0.032 0.000 0.825 188 K CB 2.201 34.621 32.500 -0.134 0.000 1.151 188 K HN 0.164 nan 8.250 nan 0.000 0.432 189 D N 0.517 120.992 120.400 0.125 0.000 2.694 189 D HA 0.130 4.822 4.640 0.086 0.000 0.260 189 D C -0.759 175.608 176.300 0.112 0.000 1.250 189 D CA -0.271 53.814 54.000 0.142 0.000 0.763 189 D CB 1.726 42.589 40.800 0.106 0.000 1.311 189 D HN 0.407 nan 8.370 nan 0.000 0.420 190 S N -0.228 115.557 115.700 0.141 0.000 2.634 190 S HA 0.699 5.221 4.470 0.086 0.000 0.261 190 S C 0.198 174.836 174.600 0.064 0.000 1.271 190 S CA -0.410 57.856 58.200 0.110 0.000 0.985 190 S CB 1.300 64.606 63.200 0.176 0.000 0.968 190 S HN 0.690 nan 8.310 nan 0.000 0.568 191 c N -0.488 118.151 118.600 0.065 0.000 3.314 191 c HA 0.516 5.138 4.570 0.086 0.000 0.344 191 c C -1.264 172.889 174.090 0.105 0.000 1.461 191 c CA -0.519 55.844 56.329 0.057 0.000 1.249 191 c CB 0.830 43.349 42.510 0.016 0.000 1.632 191 c HN 1.016 nan 8.230 nan 0.000 0.452 192 Q N 0.767 120.637 119.800 0.118 0.000 2.368 192 Q HA 0.376 4.767 4.340 0.086 0.000 0.331 192 Q C 1.083 177.263 176.000 0.299 0.000 1.086 192 Q CA 2.374 58.297 55.803 0.199 0.000 1.031 192 Q CB -0.007 28.858 28.738 0.212 0.000 1.125 192 Q HN 1.601 nan 8.270 nan 0.000 0.389 193 G N 2.624 111.631 108.800 0.345 0.000 2.234 193 G HA2 -0.257 3.755 3.960 0.086 0.000 0.235 193 G HA3 -0.257 3.755 3.960 0.086 0.000 0.235 193 G C 0.533 175.688 174.900 0.426 0.000 0.997 193 G CA 0.197 45.569 45.100 0.453 0.000 0.623 193 G HN 0.646 nan 8.290 nan 0.000 0.514 194 D N 1.055 121.629 120.400 0.290 0.000 2.348 194 D HA 0.185 4.877 4.640 0.086 0.000 0.211 194 D C 1.346 177.771 176.300 0.208 0.000 0.998 194 D CA 0.719 54.858 54.000 0.232 0.000 0.873 194 D CB 0.049 40.943 40.800 0.157 0.000 0.925 194 D HN 0.361 nan 8.370 nan 0.000 0.524 195 S N -0.204 115.630 115.700 0.224 0.000 2.715 195 S HA 0.197 4.718 4.470 0.086 0.000 0.318 195 S C 1.588 176.232 174.600 0.075 0.000 1.242 195 S CA 0.944 59.276 58.200 0.220 0.000 1.044 195 S CB 0.544 63.966 63.200 0.370 0.000 0.760 195 S HN 0.506 nan 8.310 nan 0.000 0.501 196 G N 2.379 111.200 108.800 0.035 0.000 2.234 196 G HA2 -0.208 3.804 3.960 0.086 0.000 0.260 196 G HA3 -0.208 3.804 3.960 0.086 0.000 0.260 196 G C 0.448 175.388 174.900 0.068 0.000 0.987 196 G CA 0.076 45.171 45.100 -0.010 0.000 0.625 196 G HN 1.147 nan 8.290 nan 0.000 0.532 197 G N 0.582 109.451 108.800 0.115 0.000 2.616 197 G HA2 0.607 4.619 3.960 0.086 0.000 0.268 197 G HA3 0.607 4.619 3.960 0.086 0.000 0.268 197 G C -1.953 173.035 174.900 0.146 0.000 1.213 197 G CA -0.301 44.881 45.100 0.136 0.000 0.926 197 G HN 0.332 nan 8.290 nan 0.000 0.523 198 P HA 0.329 nan 4.420 nan 0.000 0.282 198 P C -0.783 176.580 177.300 0.105 0.000 1.249 198 P CA -0.416 62.777 63.100 0.156 0.000 0.806 198 P CB 1.803 33.670 31.700 0.279 0.000 0.984 199 V N 3.477 123.429 119.914 0.063 0.000 2.376 199 V HA 0.247 4.419 4.120 0.086 0.000 0.287 199 V C 0.154 176.255 176.094 0.013 0.000 1.015 199 V CA -0.641 61.656 62.300 -0.005 0.000 0.834 199 V CB 1.782 33.551 31.823 -0.090 0.000 1.001 199 V HN 0.263 nan 8.190 nan 0.000 0.428 200 V N 4.120 124.037 119.914 0.004 0.000 2.448 200 V HA 0.484 4.656 4.120 0.086 0.000 0.295 200 V C -0.314 175.765 176.094 -0.026 0.000 1.025 200 V CA -0.330 61.944 62.300 -0.043 0.000 0.859 200 V CB 1.805 33.571 31.823 -0.096 0.000 0.988 200 V HN 0.984 nan 8.190 nan 0.000 0.431 201 c N 2.736 121.308 118.600 -0.047 0.000 2.346 201 c HA 0.505 5.127 4.570 0.086 0.000 0.326 201 c C 0.866 174.930 174.090 -0.044 0.000 1.224 201 c CA -0.872 55.430 56.329 -0.046 0.000 1.408 201 c CB 0.335 42.800 42.510 -0.075 0.000 2.089 201 c HN 1.015 nan 8.230 nan 0.000 0.456 202 S N 1.478 117.162 115.700 -0.027 0.000 3.559 202 S HA -0.112 4.409 4.470 0.086 0.000 0.369 202 S C 1.233 175.817 174.600 -0.027 0.000 0.987 202 S CA 1.554 59.741 58.200 -0.021 0.000 1.187 202 S CB -1.482 61.701 63.200 -0.027 0.000 0.914 202 S HN 2.430 nan 8.310 nan 0.000 0.480 203 G N -0.539 108.243 108.800 -0.030 0.000 2.148 203 G HA2 -0.305 3.707 3.960 0.086 0.000 0.254 203 G HA3 -0.305 3.707 3.960 0.086 0.000 0.254 203 G C -0.225 174.625 174.900 -0.083 0.000 0.981 203 G CA 0.630 45.703 45.100 -0.046 0.000 0.670 203 G HN 0.582 nan 8.290 nan 0.000 0.528 204 K N -0.397 119.951 120.400 -0.086 0.000 2.324 204 K HA 0.573 4.945 4.320 0.086 0.000 0.253 204 K C -0.386 176.153 176.600 -0.102 0.000 0.932 204 K CA -1.340 54.894 56.287 -0.088 0.000 0.799 204 K CB 2.303 34.770 32.500 -0.056 0.000 1.154 204 K HN 0.219 nan 8.250 nan 0.000 0.425 205 L N 3.826 124.988 121.223 -0.102 0.000 2.454 205 L HA 0.034 4.425 4.340 0.086 0.000 0.284 205 L C 0.951 177.830 176.870 0.016 0.000 1.139 205 L CA 0.754 55.554 54.840 -0.066 0.000 0.911 205 L CB 0.152 42.174 42.059 -0.061 0.000 1.262 205 L HN 0.434 nan 8.230 nan 0.000 0.453 206 Q N 3.473 123.294 119.800 0.035 0.000 2.391 206 Q HA 0.372 4.763 4.340 0.086 0.000 0.211 206 Q C 0.593 176.766 176.000 0.288 0.000 0.908 206 Q CA 0.657 56.507 55.803 0.079 0.000 0.920 206 Q CB 1.027 29.732 28.738 -0.055 0.000 1.056 206 Q HN 0.766 nan 8.270 nan 0.000 0.523 207 G N 0.099 109.076 108.800 0.295 0.000 2.672 207 G HA2 0.682 4.694 3.960 0.086 0.000 0.292 207 G HA3 0.682 4.694 3.960 0.086 0.000 0.292 207 G C -1.357 173.660 174.900 0.195 0.000 1.375 207 G CA -0.555 44.756 45.100 0.353 0.000 0.890 207 G HN 0.017 nan 8.290 nan 0.000 0.476 208 I N 0.549 121.234 120.570 0.192 0.000 2.498 208 I HA 0.251 4.472 4.170 0.086 0.000 0.290 208 I C -0.052 176.211 176.117 0.244 0.000 1.032 208 I CA -1.089 60.316 61.300 0.175 0.000 1.073 208 I CB 2.493 40.557 38.000 0.107 0.000 1.251 208 I HN 0.164 nan 8.210 nan 0.000 0.426 209 V N 4.988 125.063 119.914 0.267 0.000 2.475 209 V HA -0.033 4.139 4.120 0.086 0.000 0.292 209 V C 0.852 177.014 176.094 0.113 0.000 1.003 209 V CA 0.772 63.191 62.300 0.199 0.000 1.120 209 V CB 0.599 32.548 31.823 0.209 0.000 0.937 209 V HN 0.977 nan 8.190 nan 0.000 0.476 210 S N 5.213 120.878 115.700 -0.058 0.000 3.066 210 S HA 0.338 4.859 4.470 0.086 0.000 0.235 210 S C 0.023 174.711 174.600 0.147 0.000 0.995 210 S CA 0.064 58.355 58.200 0.152 0.000 0.835 210 S CB 0.544 63.822 63.200 0.130 0.000 0.814 210 S HN 0.887 nan 8.310 nan 0.000 0.594 211 W N -0.229 120.899 121.300 -0.287 0.000 2.937 211 W HA 0.617 5.328 4.660 0.084 0.000 0.360 211 W C -0.650 175.681 176.519 -0.312 0.000 1.215 211 W CA -0.515 56.661 57.345 -0.282 0.000 1.183 211 W CB 0.331 29.627 29.460 -0.274 0.000 1.458 211 W HN 0.579 nan 8.180 nan 0.000 0.574 212 G N 0.124 108.962 108.800 0.064 0.000 2.387 212 G HA2 0.394 4.405 3.960 0.086 0.000 0.294 212 G HA3 0.394 4.405 3.960 0.086 0.000 0.294 212 G C -1.877 173.156 174.900 0.222 0.000 1.509 212 G CA -0.405 44.664 45.100 -0.051 0.000 0.806 212 G HN 0.785 nan 8.290 nan 0.000 0.546 213 S N 0.535 116.433 115.700 0.329 0.000 2.400 213 S HA 0.563 5.084 4.470 0.086 0.000 0.295 213 S C 1.320 176.015 174.600 0.158 0.000 1.113 213 S CA 1.412 59.780 58.200 0.279 0.000 1.064 213 S CB -0.362 63.049 63.200 0.351 0.000 0.990 213 S HN 2.571 nan 8.310 nan 0.000 0.502 214 G N 4.012 112.881 108.800 0.115 0.000 2.578 214 G HA2 -0.243 3.769 3.960 0.086 0.000 0.275 214 G HA3 -0.243 3.769 3.960 0.086 0.000 0.275 214 G C -0.240 174.702 174.900 0.070 0.000 1.271 214 G CA 0.032 45.179 45.100 0.079 0.000 0.941 214 G HN 1.321 nan 8.290 nan 0.000 0.564 215 c N -0.780 117.852 118.600 0.053 0.000 2.686 215 c HA 0.846 5.467 4.570 0.086 0.000 0.318 215 c C 1.124 175.239 174.090 0.043 0.000 1.160 215 c CA 0.700 57.056 56.329 0.045 0.000 1.396 215 c CB 0.616 43.144 42.510 0.031 0.000 1.924 215 c HN 2.704 nan 8.230 nan 0.000 0.471 216 A N 1.690 124.542 122.820 0.053 0.000 2.860 216 A HA -0.174 4.197 4.320 0.086 0.000 0.267 216 A C 0.260 177.871 177.584 0.044 0.000 1.421 216 A CA 0.974 53.043 52.037 0.054 0.000 0.831 216 A CB -1.576 17.446 19.000 0.036 0.000 1.041 216 A HN 0.856 nan 8.150 nan 0.000 0.623 217 Q N 0.104 119.931 119.800 0.044 0.000 2.299 217 Q HA 0.301 4.692 4.340 0.086 0.000 0.246 217 Q C 0.438 176.451 176.000 0.023 0.000 0.935 217 Q CA -0.178 55.644 55.803 0.031 0.000 0.887 217 Q CB 0.743 29.501 28.738 0.032 0.000 1.223 217 Q HN 0.594 nan 8.270 nan 0.000 0.439 218 K N 1.726 122.133 120.400 0.012 0.000 2.484 218 K HA -0.112 4.260 4.320 0.086 0.000 0.280 218 K C -0.301 176.286 176.600 -0.022 0.000 1.013 218 K CA 0.591 56.881 56.287 0.005 0.000 1.029 218 K CB 0.001 32.502 32.500 0.003 0.000 0.902 218 K HN 0.666 nan 8.250 nan 0.000 0.481 219 N N 1.852 120.534 118.700 -0.029 0.000 2.800 219 N HA -0.159 4.632 4.740 0.086 0.000 0.250 219 N C -1.230 174.176 175.510 -0.173 0.000 1.078 219 N CA 0.771 53.773 53.050 -0.080 0.000 0.804 219 N CB -0.291 38.148 38.487 -0.080 0.000 1.135 219 N HN 0.492 nan 8.380 nan 0.000 0.565 220 K N -0.007 120.323 120.400 -0.117 0.000 2.842 220 K HA 0.293 4.665 4.320 0.086 0.000 0.176 220 K C -2.573 174.056 176.600 0.049 0.000 1.080 220 K CA -1.234 54.966 56.287 -0.145 0.000 0.954 220 K CB 1.416 33.889 32.500 -0.046 0.000 1.203 220 K HN 0.137 nan 8.250 nan 0.000 0.611 221 P HA 0.092 nan 4.420 nan 0.000 0.274 221 P C 0.433 177.777 177.300 0.074 0.000 1.256 221 P CA -0.230 62.933 63.100 0.104 0.000 0.795 221 P CB 0.766 32.520 31.700 0.090 0.000 1.038 222 G N -0.324 108.486 108.800 0.016 0.000 2.441 222 G HA2 0.381 4.392 3.960 0.086 0.000 0.243 222 G HA3 0.381 4.392 3.960 0.086 0.000 0.243 222 G C -0.519 174.026 174.900 -0.592 0.000 1.281 222 G CA -0.292 44.637 45.100 -0.285 0.000 0.854 222 G HN 0.329 nan 8.290 nan 0.000 0.560 223 V N 2.287 121.532 119.914 -1.115 0.000 2.459 223 V HA 0.465 4.637 4.120 0.086 0.000 0.295 223 V C -0.937 174.395 176.094 -1.271 0.000 1.029 223 V CA -0.652 60.930 62.300 -1.198 0.000 0.874 223 V CB 1.011 31.683 31.823 -1.918 0.000 0.985 223 V HN 0.637 nan 8.190 nan 0.000 0.438 224 Y N 0.765 120.645 120.300 -0.701 0.000 2.462 224 Y HA 0.470 5.070 4.550 0.084 0.000 0.346 224 Y C 0.795 176.404 175.900 -0.484 0.000 0.976 224 Y CA -0.855 56.843 58.100 -0.671 0.000 1.044 224 Y CB 1.919 39.707 38.460 -1.121 0.000 1.230 224 Y HN 0.552 nan 8.280 nan 0.000 0.455 225 T N 2.790 117.319 114.554 -0.041 0.000 2.888 225 T HA 0.032 4.433 4.350 0.086 0.000 0.301 225 T C 0.111 174.956 174.700 0.242 0.000 1.001 225 T CA -0.360 61.796 62.100 0.093 0.000 1.147 225 T CB 0.128 69.033 68.868 0.061 0.000 0.931 225 T HN 0.397 nan 8.240 nan 0.000 0.541 226 K N 3.958 124.590 120.400 0.386 0.000 2.127 226 K HA 0.208 4.580 4.320 0.086 0.000 0.261 226 K C 1.028 177.894 176.600 0.443 0.000 1.129 226 K CA -0.325 56.264 56.287 0.503 0.000 0.993 226 K CB -0.181 32.564 32.500 0.409 0.000 1.410 226 K HN 0.393 nan 8.250 nan 0.000 0.380 227 V N 3.167 123.322 119.914 0.401 0.000 2.469 227 V HA -0.349 3.822 4.120 0.086 0.000 0.251 227 V C 2.336 178.604 176.094 0.291 0.000 1.064 227 V CA 1.870 64.394 62.300 0.373 0.000 1.066 227 V CB -0.974 30.995 31.823 0.243 0.000 0.667 227 V HN 0.999 nan 8.190 nan 0.000 0.461 228 c N 0.556 119.256 118.600 0.167 0.000 2.410 228 c HA -0.121 4.501 4.570 0.086 0.000 0.281 228 c C 2.348 176.457 174.090 0.031 0.000 1.318 228 c CA 0.727 57.102 56.329 0.078 0.000 1.776 228 c CB -1.693 40.830 42.510 0.022 0.000 1.942 228 c HN 0.574 nan 8.230 nan 0.000 0.508 229 N N 0.397 119.072 118.700 -0.042 0.000 2.453 229 N HA -0.023 4.768 4.740 0.086 0.000 0.183 229 N C 0.837 176.107 175.510 -0.401 0.000 1.041 229 N CA 1.211 54.083 53.050 -0.297 0.000 0.900 229 N CB -0.442 37.712 38.487 -0.555 0.000 0.961 229 N HN 0.779 nan 8.380 nan 0.000 0.443 230 Y N -1.223 119.162 120.300 0.141 0.000 2.481 230 Y HA 0.269 4.871 4.550 0.087 0.000 0.247 230 Y C 1.802 177.864 175.900 0.270 0.000 1.151 230 Y CA -0.292 57.960 58.100 0.253 0.000 1.238 230 Y CB 0.209 38.847 38.460 0.295 0.000 1.179 230 Y HN -0.203 nan 8.280 nan 0.000 0.524 231 V N -0.856 119.203 119.914 0.241 0.000 2.343 231 V HA -0.283 3.888 4.120 0.086 0.000 0.247 231 V C 2.159 178.322 176.094 0.115 0.000 1.051 231 V CA 2.370 64.760 62.300 0.150 0.000 1.036 231 V CB -0.627 31.244 31.823 0.081 0.000 0.654 231 V HN 0.353 nan 8.190 nan 0.000 0.451 232 S N -1.303 114.471 115.700 0.123 0.000 2.359 232 S HA -0.271 4.250 4.470 0.086 0.000 0.224 232 S C 1.516 176.195 174.600 0.131 0.000 1.035 232 S CA 2.005 60.263 58.200 0.097 0.000 1.018 232 S CB -0.478 62.777 63.200 0.092 0.000 0.876 232 S HN 0.807 nan 8.310 nan 0.000 0.448 233 W N 2.222 123.556 121.300 0.057 0.000 2.358 233 W HA -0.049 4.662 4.660 0.085 0.000 0.303 233 W C 1.662 178.181 176.519 0.000 0.000 1.208 233 W CA 0.976 58.354 57.345 0.055 0.000 1.274 233 W CB -0.520 29.042 29.460 0.169 0.000 1.138 233 W HN 0.196 nan 8.180 nan 0.000 0.515 234 I N 0.989 121.503 120.570 -0.093 0.000 2.163 234 I HA -0.360 3.861 4.170 0.086 0.000 0.243 234 I C 2.437 178.291 176.117 -0.439 0.000 1.085 234 I CA 1.879 62.927 61.300 -0.420 0.000 1.347 234 I CB -0.653 37.277 38.000 -0.117 0.000 1.044 234 I HN -0.049 nan 8.210 nan 0.000 0.408 235 K N 0.507 120.766 120.400 -0.235 0.000 2.057 235 K HA -0.248 4.123 4.320 0.086 0.000 0.207 235 K C 2.138 178.586 176.600 -0.252 0.000 1.049 235 K CA 1.849 58.005 56.287 -0.218 0.000 0.931 235 K CB -0.214 32.220 32.500 -0.110 0.000 0.714 235 K HN 0.420 nan 8.250 nan 0.000 0.440 236 Q N 0.399 120.067 119.800 -0.220 0.000 2.123 236 Q HA -0.062 4.329 4.340 0.086 0.000 0.199 236 Q C 1.728 177.557 176.000 -0.283 0.000 0.966 236 Q CA 1.921 57.610 55.803 -0.189 0.000 0.845 236 Q CB -0.682 27.998 28.738 -0.097 0.000 0.907 236 Q HN 0.001 nan 8.270 nan 0.000 0.439 237 T N 1.253 115.518 114.554 -0.481 0.000 2.708 237 T HA -0.045 4.356 4.350 0.086 0.000 0.266 237 T C 1.785 176.127 174.700 -0.596 0.000 1.037 237 T CA 1.500 63.252 62.100 -0.580 0.000 1.146 237 T CB -0.286 67.999 68.868 -0.972 0.000 0.865 237 T HN 0.260 nan 8.240 nan 0.000 0.435 238 I N 1.378 121.481 120.570 -0.779 0.000 2.226 238 I HA -0.187 4.035 4.170 0.086 0.000 0.245 238 I C 2.867 178.772 176.117 -0.354 0.000 1.100 238 I CA 1.050 61.823 61.300 -0.879 0.000 1.374 238 I CB -0.448 36.993 38.000 -0.932 0.000 1.057 238 I HN 0.194 nan 8.210 nan 0.000 0.413 239 A N -0.648 122.016 122.820 -0.259 0.000 2.070 239 A HA -0.145 4.226 4.320 0.086 0.000 0.220 239 A C 2.228 179.771 177.584 -0.069 0.000 1.159 239 A CA 1.949 53.910 52.037 -0.126 0.000 0.656 239 A CB -0.307 18.627 19.000 -0.110 0.000 0.800 239 A HN 0.393 nan 8.150 nan 0.000 0.453 240 S N -0.664 114.987 115.700 -0.081 0.000 2.629 240 S HA 0.224 4.745 4.470 0.086 0.000 0.236 240 S C 0.219 174.834 174.600 0.026 0.000 1.010 240 S CA -0.608 57.577 58.200 -0.026 0.000 0.981 240 S CB 0.020 63.197 63.200 -0.037 0.000 0.919 240 S HN 0.583 nan 8.310 nan 0.000 0.514 241 N N 0.000 118.747 118.700 0.078 0.000 1.763 241 N HA 0.000 4.792 4.740 0.086 0.000 0.220 241 N CA 0.000 53.181 53.050 0.218 0.000 0.885 241 N CB 0.000 38.668 38.487 0.302 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667