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 3aav_1_B DATA FIRST_RESID 1 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.109 176.117 -0.013 0.000 1.063 1 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 1 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 2 V N 3.914 123.835 119.914 0.011 0.000 2.483 2 V HA 0.718 4.838 4.120 0.000 0.000 0.295 2 V C 1.111 177.215 176.094 0.017 0.000 1.035 2 V CA 0.457 62.761 62.300 0.006 0.000 0.896 2 V CB 1.437 33.268 31.823 0.013 0.000 0.986 2 V HN 1.142 nan 8.190 nan 0.000 0.447 3 G N 3.442 112.246 108.800 0.008 0.000 2.160 3 G HA2 -0.154 3.806 3.960 0.000 0.000 0.251 3 G HA3 -0.154 3.806 3.960 0.000 0.000 0.251 3 G C 0.481 175.404 174.900 0.039 0.000 1.008 3 G CA 0.336 45.441 45.100 0.009 0.000 0.724 3 G HN 1.302 nan 8.290 nan 0.000 0.514 4 G N -0.721 108.104 108.800 0.041 0.000 2.736 4 G HA2 0.880 4.840 3.960 0.000 0.000 0.229 4 G HA3 0.880 4.840 3.960 0.000 0.000 0.229 4 G C -0.351 174.638 174.900 0.148 0.000 1.380 4 G CA -0.332 44.813 45.100 0.076 0.000 1.040 4 G HN 1.336 nan 8.290 nan 0.000 0.568 5 Y N -3.304 116.977 120.300 -0.032 0.000 2.615 5 Y HA 0.655 5.205 4.550 -0.000 0.000 0.341 5 Y C -0.273 175.601 175.900 -0.044 0.000 1.089 5 Y CA -1.486 56.595 58.100 -0.033 0.000 1.049 5 Y CB 0.515 38.958 38.460 -0.027 0.000 1.296 5 Y HN 0.396 nan 8.280 nan 0.000 0.470 6 T N 1.891 116.477 114.554 0.052 0.000 2.751 6 T HA 0.084 4.435 4.350 0.000 0.000 0.290 6 T C 0.910 175.600 174.700 -0.018 0.000 0.919 6 T CA -0.145 61.935 62.100 -0.033 0.000 1.136 6 T CB -0.027 68.855 68.868 0.025 0.000 0.875 6 T HN 0.914 nan 8.240 nan 0.000 0.532 7 c N 2.782 121.272 118.600 -0.184 0.000 2.398 7 c HA 0.286 4.856 4.570 0.000 0.000 0.276 7 c C 1.713 175.802 174.090 -0.001 0.000 1.222 7 c CA 0.529 56.780 56.329 -0.130 0.000 1.746 7 c CB -1.637 40.740 42.510 -0.221 0.000 2.039 7 c HN 1.230 nan 8.230 nan 0.000 0.470 8 G N -0.971 107.816 108.800 -0.021 0.000 2.841 8 G HA2 0.448 4.408 3.960 0.000 0.000 0.684 8 G HA3 0.448 4.408 3.960 0.000 0.000 0.684 8 G C -0.496 174.398 174.900 -0.010 0.000 1.273 8 G CA -0.456 44.647 45.100 0.006 0.000 0.811 8 G HN 1.114 nan 8.290 nan 0.000 0.631 9 A N 2.350 125.175 122.820 0.008 0.000 2.563 9 A HA 0.429 4.749 4.320 0.000 0.000 0.256 9 A C 1.527 179.113 177.584 0.003 0.000 1.056 9 A CA 1.250 53.296 52.037 0.015 0.000 0.775 9 A CB -0.286 18.730 19.000 0.026 0.000 0.973 9 A HN 2.011 nan 8.150 nan 0.000 0.516 10 N N 1.032 119.730 118.700 -0.003 0.000 2.741 10 N HA -0.205 4.535 4.740 0.000 0.000 0.251 10 N C 0.915 176.400 175.510 -0.043 0.000 1.112 10 N CA 1.610 54.650 53.050 -0.018 0.000 0.750 10 N CB -1.856 36.632 38.487 0.003 0.000 1.119 10 N HN 1.076 nan 8.380 nan 0.000 0.561 11 T N -3.737 110.782 114.554 -0.058 0.000 3.085 11 T HA 0.173 4.523 4.350 0.000 0.000 0.263 11 T C 0.901 175.538 174.700 -0.106 0.000 1.127 11 T CA 0.562 62.631 62.100 -0.052 0.000 1.103 11 T CB 0.363 69.215 68.868 -0.027 0.000 0.921 11 T HN 0.059 nan 8.240 nan 0.000 0.510 12 V N 3.584 123.372 119.914 -0.210 0.000 2.320 12 V HA 0.279 4.399 4.120 0.000 0.000 0.257 12 V C -1.541 174.254 176.094 -0.498 0.000 0.996 12 V CA -1.693 60.331 62.300 -0.459 0.000 0.928 12 V CB 1.133 32.646 31.823 -0.517 0.000 1.169 12 V HN 0.173 nan 8.190 nan 0.000 0.475 13 P HA -0.181 nan 4.420 nan 0.000 0.223 13 P C 1.008 178.272 177.300 -0.060 0.000 1.144 13 P CA 1.479 64.512 63.100 -0.111 0.000 0.783 13 P CB 0.073 31.775 31.700 0.003 0.000 0.771 14 Y N -1.347 118.978 120.300 0.040 0.000 2.482 14 Y HA 0.385 4.935 4.550 -0.000 0.000 0.270 14 Y C 1.219 177.156 175.900 0.062 0.000 1.152 14 Y CA -1.093 57.037 58.100 0.050 0.000 1.292 14 Y CB -1.331 37.154 38.460 0.042 0.000 1.070 14 Y HN -0.144 nan 8.280 nan 0.000 0.528 15 Q N 2.827 122.493 119.800 -0.223 0.000 2.297 15 Q HA 0.418 4.758 4.340 0.000 0.000 0.267 15 Q C -0.446 175.634 176.000 0.132 0.000 1.006 15 Q CA -0.359 55.416 55.803 -0.045 0.000 0.896 15 Q CB 1.149 29.746 28.738 -0.236 0.000 1.186 15 Q HN 0.356 nan 8.270 nan 0.000 0.392 16 V N 0.813 120.853 119.914 0.208 0.000 3.046 16 V HA 0.856 4.976 4.120 0.000 0.000 0.316 16 V C -0.723 175.547 176.094 0.294 0.000 1.104 16 V CA -0.714 61.718 62.300 0.221 0.000 1.006 16 V CB 2.042 33.941 31.823 0.127 0.000 1.058 16 V HN 0.729 nan 8.190 nan 0.000 0.440 17 S N 2.579 118.362 115.700 0.138 0.000 2.478 17 S HA 0.701 5.171 4.470 0.000 0.000 0.312 17 S C -0.730 173.775 174.600 -0.159 0.000 1.094 17 S CA -0.739 57.477 58.200 0.027 0.000 1.081 17 S CB 0.681 63.685 63.200 -0.327 0.000 1.007 17 S HN 0.798 nan 8.310 nan 0.000 0.475 18 L N 5.107 126.105 121.223 -0.375 0.000 2.276 18 L HA 0.508 4.848 4.340 0.000 0.000 0.286 18 L C 0.399 176.869 176.870 -0.668 0.000 1.061 18 L CA -0.635 53.859 54.840 -0.578 0.000 0.807 18 L CB 0.864 42.365 42.059 -0.930 0.000 1.177 18 L HN 0.639 nan 8.230 nan 0.000 0.429 19 N N 1.605 120.129 118.700 -0.293 0.000 2.314 19 N HA 0.268 5.008 4.740 0.000 0.000 0.294 19 N C -0.556 174.882 175.510 -0.119 0.000 1.029 19 N CA -0.255 52.665 53.050 -0.217 0.000 0.845 19 N CB 2.164 40.461 38.487 -0.316 0.000 1.321 19 N HN 0.590 nan 8.380 nan 0.000 0.481 20 S N 1.382 116.902 115.700 -0.300 0.000 2.740 20 S HA 0.431 4.901 4.470 0.000 0.000 0.244 20 S C 0.860 175.106 174.600 -0.590 0.000 1.101 20 S CA 0.149 58.084 58.200 -0.441 0.000 1.123 20 S CB -0.106 62.729 63.200 -0.608 0.000 1.012 20 S HN 0.919 nan 8.310 nan 0.000 0.491 21 G N 0.646 109.207 108.800 -0.399 0.000 2.201 21 G HA2 -0.113 3.847 3.960 0.000 0.000 0.212 21 G HA3 -0.113 3.847 3.960 0.000 0.000 0.212 21 G C -0.231 174.659 174.900 -0.016 0.000 0.994 21 G CA 0.225 45.233 45.100 -0.154 0.000 0.644 21 G HN 1.440 nan 8.290 nan 0.000 0.508 22 Y N -2.352 117.923 120.300 -0.041 0.000 2.687 22 Y HA 0.681 5.231 4.550 0.000 0.000 0.338 22 Y C -0.443 175.462 175.900 0.008 0.000 1.189 22 Y CA -1.425 56.654 58.100 -0.035 0.000 1.097 22 Y CB 0.062 38.502 38.460 -0.034 0.000 1.342 22 Y HN 0.443 nan 8.280 nan 0.000 0.461 23 H N 2.348 121.415 119.070 -0.005 0.000 2.929 23 H HA 0.320 4.876 4.556 0.000 0.000 0.317 23 H C -0.077 175.321 175.328 0.117 0.000 1.031 23 H CA 0.400 56.382 56.048 -0.110 0.000 1.466 23 H CB 0.548 30.185 29.762 -0.210 0.000 1.482 23 H HN 0.670 nan 8.280 nan 0.000 0.561 24 F N 1.064 120.622 119.950 -0.654 0.000 2.876 24 F HA 0.444 4.971 4.527 0.000 0.000 0.344 24 F C -0.581 174.979 175.800 -0.400 0.000 1.029 24 F CA -0.724 57.067 58.000 -0.349 0.000 1.154 24 F CB 0.021 38.949 39.000 -0.120 0.000 1.040 24 F HN 0.489 nan 8.300 nan 0.000 0.576 25 c N 0.509 118.400 118.600 -1.181 0.000 3.312 25 c HA 0.739 5.309 4.570 0.000 0.000 0.332 25 c C 0.576 174.456 174.090 -0.349 0.000 1.340 25 c CA -0.581 55.400 56.329 -0.581 0.000 1.265 25 c CB 1.150 43.375 42.510 -0.475 0.000 1.563 25 c HN 0.710 nan 8.230 nan 0.000 0.471 26 G N -0.071 108.730 108.800 0.001 0.000 2.531 26 G HA2 0.825 4.785 3.960 0.000 0.000 0.313 26 G HA3 0.825 4.785 3.960 0.000 0.000 0.313 26 G C -0.274 174.656 174.900 0.050 0.000 1.238 26 G CA 0.201 45.396 45.100 0.157 0.000 0.994 26 G HN 1.459 nan 8.290 nan 0.000 0.493 27 G N -1.810 107.055 108.800 0.108 0.000 2.559 27 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 27 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 27 G C -1.394 173.594 174.900 0.147 0.000 1.424 27 G CA -0.318 44.837 45.100 0.092 0.000 0.786 27 G HN 0.861 nan 8.290 nan 0.000 0.485 28 S N -0.539 115.252 115.700 0.152 0.000 2.594 28 S HA 0.500 4.970 4.470 0.000 0.000 0.296 28 S C -0.794 173.910 174.600 0.173 0.000 1.124 28 S CA -0.494 57.827 58.200 0.201 0.000 1.011 28 S CB 1.695 65.001 63.200 0.176 0.000 1.016 28 S HN 0.736 nan 8.310 nan 0.000 0.485 29 L N 5.086 126.427 121.223 0.197 0.000 2.361 29 L HA 0.415 4.755 4.340 0.000 0.000 0.278 29 L C 0.715 177.670 176.870 0.142 0.000 1.113 29 L CA 0.241 55.179 54.840 0.163 0.000 0.849 29 L CB 0.069 42.223 42.059 0.158 0.000 1.155 29 L HN 0.818 nan 8.230 nan 0.000 0.452 30 I N 1.121 121.772 120.570 0.135 0.000 3.708 30 I HA 0.386 4.556 4.170 0.000 0.000 0.302 30 I C -0.032 176.143 176.117 0.097 0.000 1.255 30 I CA -0.086 61.271 61.300 0.095 0.000 1.362 30 I CB -0.084 37.961 38.000 0.075 0.000 1.100 30 I HN 0.706 nan 8.210 nan 0.000 0.434 31 N N -0.396 118.387 118.700 0.138 0.000 3.227 31 N HA 0.083 4.823 4.740 0.000 0.000 0.241 31 N C 0.438 176.027 175.510 0.132 0.000 1.480 31 N CA -0.091 53.036 53.050 0.129 0.000 0.886 31 N CB 0.689 39.257 38.487 0.136 0.000 1.406 31 N HN -0.084 nan 8.380 nan 0.000 0.514 32 S N -1.111 114.649 115.700 0.101 0.000 2.440 32 S HA -0.233 4.237 4.470 0.000 0.000 0.240 32 S C 0.782 175.407 174.600 0.041 0.000 1.014 32 S CA 1.411 59.651 58.200 0.067 0.000 0.980 32 S CB -0.524 62.705 63.200 0.049 0.000 0.775 32 S HN 0.659 nan 8.310 nan 0.000 0.499 33 Q N -1.304 118.533 119.800 0.062 0.000 2.189 33 Q HA 0.298 4.638 4.340 0.000 0.000 0.223 33 Q C -1.087 174.736 176.000 -0.295 0.000 0.828 33 Q CA -0.236 55.501 55.803 -0.110 0.000 0.967 33 Q CB 0.614 29.267 28.738 -0.141 0.000 1.139 33 Q HN 0.637 nan 8.270 nan 0.000 0.497 34 W N 0.167 121.470 121.300 0.005 0.000 2.915 34 W HA 0.572 5.232 4.660 -0.000 0.000 0.337 34 W C -0.887 175.642 176.519 0.016 0.000 1.102 34 W CA -0.666 56.679 57.345 0.001 0.000 1.224 34 W CB 1.453 30.900 29.460 -0.021 0.000 1.416 34 W HN -0.366 nan 8.180 nan 0.000 0.503 35 V N 3.289 123.368 119.914 0.275 0.000 2.680 35 V HA 0.575 4.695 4.120 0.000 0.000 0.309 35 V C -0.931 175.282 176.094 0.198 0.000 1.052 35 V CA -1.179 61.234 62.300 0.187 0.000 0.908 35 V CB 1.909 33.799 31.823 0.112 0.000 1.001 35 V HN 0.329 nan 8.190 nan 0.000 0.431 36 V N 3.924 123.932 119.914 0.156 0.000 2.513 36 V HA 0.878 4.998 4.120 0.000 0.000 0.299 36 V C -0.076 176.083 176.094 0.109 0.000 1.035 36 V CA 0.483 62.867 62.300 0.140 0.000 0.889 36 V CB 1.917 33.816 31.823 0.126 0.000 0.988 36 V HN 1.046 nan 8.190 nan 0.000 0.440 37 S N 4.405 120.158 115.700 0.088 0.000 2.880 37 S HA 0.882 5.352 4.470 0.000 0.000 0.308 37 S C -0.519 174.078 174.600 -0.005 0.000 1.195 37 S CA -0.019 58.204 58.200 0.038 0.000 0.866 37 S CB 1.610 64.817 63.200 0.011 0.000 1.254 37 S HN 1.518 nan 8.310 nan 0.000 0.571 38 A N 0.610 123.379 122.820 -0.084 0.000 2.310 38 A HA 0.742 5.062 4.320 0.000 0.000 0.299 38 A C 1.141 178.587 177.584 -0.230 0.000 1.147 38 A CA 0.147 52.087 52.037 -0.160 0.000 0.818 38 A CB 0.452 19.292 19.000 -0.266 0.000 1.096 38 A HN 1.335 nan 8.150 nan 0.000 0.495 39 A N 1.236 123.865 122.820 -0.318 0.000 1.972 39 A HA -0.164 4.156 4.320 0.000 0.000 0.219 39 A C 1.720 179.052 177.584 -0.421 0.000 1.169 39 A CA 1.765 53.490 52.037 -0.520 0.000 0.635 39 A CB -0.965 17.319 19.000 -1.193 0.000 0.810 39 A HN 1.084 nan 8.150 nan 0.000 0.446 40 H N -2.376 116.535 119.070 -0.264 0.000 2.563 40 H HA 0.014 4.571 4.556 0.000 0.000 0.272 40 H C 1.197 176.585 175.328 0.100 0.000 1.005 40 H CA 1.138 57.204 56.048 0.029 0.000 1.171 40 H CB -0.552 29.293 29.762 0.138 0.000 1.351 40 H HN 0.398 nan 8.280 nan 0.000 0.602 41 c N 1.040 119.521 118.600 -0.198 0.000 2.697 41 c HA 0.081 4.651 4.570 0.000 0.000 0.267 41 c C 0.789 174.959 174.090 0.134 0.000 1.278 41 c CA -0.700 55.631 56.329 0.004 0.000 1.708 41 c CB -2.049 40.431 42.510 -0.050 0.000 1.860 41 c HN 0.579 nan 8.230 nan 0.000 0.589 42 Y N 4.105 124.406 120.300 0.002 0.000 2.712 42 Y HA 0.323 4.873 4.550 -0.000 0.000 0.333 42 Y C 0.438 176.323 175.900 -0.024 0.000 1.225 42 Y CA 0.556 58.662 58.100 0.010 0.000 1.499 42 Y CB 0.100 38.561 38.460 0.002 0.000 1.288 42 Y HN 0.489 nan 8.280 nan 0.000 0.575 43 K N 2.731 122.392 120.400 -1.232 0.000 2.660 43 K HA 0.464 4.784 4.320 0.000 0.000 0.285 43 K C -1.527 174.575 176.600 -0.829 0.000 0.997 43 K CA -0.600 55.050 56.287 -1.060 0.000 0.861 43 K CB 0.437 32.527 32.500 -0.683 0.000 1.469 43 K HN 0.636 nan 8.250 nan 0.000 0.395 44 S N -0.346 115.035 115.700 -0.532 0.000 2.632 44 S HA 0.583 5.053 4.470 0.000 0.000 0.267 44 S C 0.878 175.348 174.600 -0.217 0.000 1.276 44 S CA 0.163 58.203 58.200 -0.267 0.000 0.998 44 S CB 0.796 63.914 63.200 -0.137 0.000 0.953 44 S HN 1.727 nan 8.310 nan 0.000 0.547 45 G N 0.652 109.372 108.800 -0.134 0.000 2.298 45 G HA2 -0.201 3.759 3.960 0.000 0.000 0.287 45 G HA3 -0.201 3.759 3.960 0.000 0.000 0.287 45 G C -0.228 174.600 174.900 -0.121 0.000 1.075 45 G CA 0.071 45.100 45.100 -0.118 0.000 0.960 45 G HN 0.787 nan 8.290 nan 0.000 0.502 46 I N -0.131 120.389 120.570 -0.083 0.000 2.396 46 I HA 0.351 4.521 4.170 0.000 0.000 0.292 46 I C 0.575 176.665 176.117 -0.045 0.000 0.999 46 I CA -0.362 60.923 61.300 -0.025 0.000 1.310 46 I CB 1.693 39.717 38.000 0.040 0.000 1.404 46 I HN 0.293 nan 8.210 nan 0.000 0.496 47 Q N 5.674 125.434 119.800 -0.065 0.000 2.331 47 Q HA 0.447 4.787 4.340 0.000 0.000 0.267 47 Q C -1.546 174.389 176.000 -0.109 0.000 1.006 47 Q CA -0.684 55.063 55.803 -0.094 0.000 0.818 47 Q CB 2.198 30.848 28.738 -0.147 0.000 1.276 47 Q HN 0.484 nan 8.270 nan 0.000 0.450 48 V N 4.832 124.707 119.914 -0.066 0.000 2.498 48 V HA 0.395 4.515 4.120 0.000 0.000 0.279 48 V C -0.051 176.035 176.094 -0.013 0.000 1.048 48 V CA -0.237 62.034 62.300 -0.049 0.000 0.967 48 V CB 1.222 33.036 31.823 -0.015 0.000 0.988 48 V HN 0.715 nan 8.190 nan 0.000 0.473 49 R N 4.973 125.457 120.500 -0.026 0.000 2.337 49 R HA 0.616 4.956 4.340 0.000 0.000 0.319 49 R C -1.495 174.878 176.300 0.121 0.000 0.954 49 R CA -0.698 55.449 56.100 0.079 0.000 0.840 49 R CB 1.382 31.611 30.300 -0.119 0.000 1.164 49 R HN 0.451 nan 8.270 nan 0.000 0.472 50 L N 0.379 121.701 121.223 0.165 0.000 2.332 50 L HA 0.559 4.899 4.340 0.000 0.000 0.269 50 L C 1.345 178.285 176.870 0.116 0.000 1.016 50 L CA -0.146 54.769 54.840 0.126 0.000 0.809 50 L CB 1.381 43.495 42.059 0.093 0.000 1.280 50 L HN 0.832 nan 8.230 nan 0.000 0.447 51 G N -0.367 108.492 108.800 0.097 0.000 2.198 51 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 51 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 51 G C 0.155 175.114 174.900 0.099 0.000 1.025 51 G CA -0.126 45.017 45.100 0.073 0.000 0.769 51 G HN 0.484 nan 8.290 nan 0.000 0.507 52 E N -0.569 119.729 120.200 0.163 0.000 2.277 52 E HA 0.469 4.819 4.350 0.000 0.000 0.274 52 E C 0.637 177.423 176.600 0.310 0.000 1.022 52 E CA -0.214 56.302 56.400 0.193 0.000 0.853 52 E CB 1.854 31.616 29.700 0.105 0.000 1.086 52 E HN 0.291 nan 8.360 nan 0.000 0.397 53 D N 0.680 121.233 120.400 0.256 0.000 3.054 53 D HA -0.054 4.586 4.640 0.000 0.000 0.209 53 D C -0.169 176.334 176.300 0.339 0.000 1.527 53 D CA -0.137 54.038 54.000 0.292 0.000 1.427 53 D CB 0.206 41.091 40.800 0.142 0.000 1.059 53 D HN 0.244 nan 8.370 nan 0.000 0.243 54 N N 1.248 120.051 118.700 0.171 0.000 2.405 54 N HA 0.073 4.813 4.740 0.000 0.000 0.260 54 N C 1.149 176.663 175.510 0.008 0.000 1.152 54 N CA -0.033 53.086 53.050 0.115 0.000 0.948 54 N CB 0.605 39.136 38.487 0.074 0.000 1.111 54 N HN 0.447 nan 8.380 nan 0.000 0.485 55 I N 0.275 120.756 120.570 -0.147 0.000 3.444 55 I HA 0.083 4.253 4.170 0.000 0.000 0.287 55 I C 0.429 176.457 176.117 -0.148 0.000 1.302 55 I CA 0.436 61.556 61.300 -0.300 0.000 1.368 55 I CB -0.083 37.493 38.000 -0.707 0.000 1.048 55 I HN 0.199 nan 8.210 nan 0.000 0.487 56 N N 0.766 119.428 118.700 -0.064 0.000 2.184 56 N HA 0.271 5.011 4.740 0.000 0.000 0.206 56 N C -0.483 175.032 175.510 0.008 0.000 1.151 56 N CA 0.263 53.299 53.050 -0.024 0.000 0.878 56 N CB 1.789 40.270 38.487 -0.009 0.000 1.014 56 N HN 0.167 nan 8.380 nan 0.000 0.512 57 V N 1.073 120.999 119.914 0.019 0.000 2.686 57 V HA 0.316 4.436 4.120 0.000 0.000 0.306 57 V C -0.025 176.095 176.094 0.043 0.000 1.065 57 V CA -0.894 61.425 62.300 0.031 0.000 0.894 57 V CB 2.680 34.520 31.823 0.029 0.000 1.004 57 V HN -0.298 nan 8.190 nan 0.000 0.424 58 V N 4.309 124.248 119.914 0.042 0.000 2.387 58 V HA 0.183 4.303 4.120 0.000 0.000 0.260 58 V C 1.038 177.135 176.094 0.005 0.000 1.054 58 V CA 0.282 62.598 62.300 0.026 0.000 0.967 58 V CB 0.607 32.435 31.823 0.008 0.000 1.036 58 V HN 1.024 nan 8.190 nan 0.000 0.481 59 E N 3.499 123.701 120.200 0.004 0.000 2.452 59 E HA 0.261 4.611 4.350 0.000 0.000 0.197 59 E C 1.639 178.230 176.600 -0.014 0.000 1.022 59 E CA 0.646 57.047 56.400 0.003 0.000 0.890 59 E CB 0.680 30.392 29.700 0.020 0.000 0.918 59 E HN 1.014 nan 8.360 nan 0.000 0.496 60 G N 1.350 110.127 108.800 -0.037 0.000 2.255 60 G HA2 -0.173 3.787 3.960 0.000 0.000 0.196 60 G HA3 -0.173 3.787 3.960 0.000 0.000 0.196 60 G C 0.618 175.485 174.900 -0.055 0.000 0.998 60 G CA -0.171 44.900 45.100 -0.048 0.000 0.656 60 G HN 0.133 nan 8.290 nan 0.000 0.490 61 N N 0.952 119.625 118.700 -0.046 0.000 2.200 61 N HA 0.214 4.954 4.740 0.000 0.000 0.224 61 N C 0.037 175.515 175.510 -0.053 0.000 1.179 61 N CA 0.169 53.196 53.050 -0.039 0.000 0.877 61 N CB 0.870 39.351 38.487 -0.010 0.000 1.072 61 N HN 0.543 nan 8.380 nan 0.000 0.519 62 E N 0.942 121.077 120.200 -0.107 0.000 2.374 62 E HA 0.251 4.601 4.350 0.000 0.000 0.260 62 E C -0.163 176.293 176.600 -0.240 0.000 1.101 62 E CA 0.204 56.513 56.400 -0.151 0.000 0.907 62 E CB 0.966 30.503 29.700 -0.273 0.000 1.014 62 E HN 0.016 nan 8.360 nan 0.000 0.427 63 Q N 1.338 121.055 119.800 -0.139 0.000 2.269 63 Q HA 0.335 4.675 4.340 0.000 0.000 0.263 63 Q C -1.419 174.662 176.000 0.136 0.000 0.983 63 Q CA -0.567 55.181 55.803 -0.092 0.000 0.777 63 Q CB 1.168 29.898 28.738 -0.013 0.000 1.273 63 Q HN 0.356 nan 8.270 nan 0.000 0.440 64 F N 3.445 123.376 119.950 -0.031 0.000 2.411 64 F HA 0.567 5.094 4.527 0.000 0.000 0.352 64 F C 0.046 175.822 175.800 -0.039 0.000 1.123 64 F CA -1.176 56.800 58.000 -0.040 0.000 1.044 64 F CB 0.727 39.701 39.000 -0.043 0.000 1.135 64 F HN 0.326 nan 8.300 nan 0.000 0.461 65 I N 2.009 122.662 120.570 0.138 0.000 2.499 65 I HA 0.254 4.424 4.170 0.000 0.000 0.288 65 I C -0.155 175.964 176.117 0.003 0.000 1.048 65 I CA -0.583 60.746 61.300 0.048 0.000 1.062 65 I CB 2.146 40.157 38.000 0.018 0.000 1.238 65 I HN 0.333 nan 8.210 nan 0.000 0.426 66 S N 3.728 119.421 115.700 -0.012 0.000 2.576 66 S HA 0.464 4.935 4.470 0.000 0.000 0.276 66 S C 0.317 174.885 174.600 -0.053 0.000 1.339 66 S CA -0.635 57.544 58.200 -0.035 0.000 1.039 66 S CB 1.192 64.372 63.200 -0.033 0.000 0.902 66 S HN 0.683 nan 8.310 nan 0.000 0.516 67 A N 1.919 124.705 122.820 -0.056 0.000 2.363 67 A HA 0.441 4.761 4.320 0.000 0.000 0.270 67 A C 1.203 178.744 177.584 -0.072 0.000 1.121 67 A CA -0.328 51.666 52.037 -0.072 0.000 0.800 67 A CB 0.208 19.181 19.000 -0.045 0.000 1.052 67 A HN 0.894 nan 8.150 nan 0.000 0.493 68 S N 1.356 116.991 115.700 -0.107 0.000 2.483 68 S HA 0.199 4.669 4.470 0.000 0.000 0.221 68 S C 0.551 175.114 174.600 -0.063 0.000 1.030 68 S CA 0.621 58.769 58.200 -0.088 0.000 0.925 68 S CB -0.023 63.108 63.200 -0.116 0.000 0.795 68 S HN 0.787 nan 8.310 nan 0.000 0.511 69 K N 0.246 120.599 120.400 -0.078 0.000 2.546 69 K HA 0.537 4.857 4.320 0.000 0.000 0.264 69 K C -1.868 174.755 176.600 0.039 0.000 0.937 69 K CA -0.380 55.902 56.287 -0.009 0.000 0.833 69 K CB 2.043 34.541 32.500 -0.004 0.000 1.378 69 K HN 0.109 nan 8.250 nan 0.000 0.432 70 S N 2.797 118.570 115.700 0.121 0.000 2.521 70 S HA 0.606 5.076 4.470 0.000 0.000 0.295 70 S C -0.850 173.866 174.600 0.193 0.000 1.098 70 S CA -0.688 57.624 58.200 0.188 0.000 0.999 70 S CB 0.908 64.272 63.200 0.272 0.000 1.034 70 S HN 0.470 nan 8.310 nan 0.000 0.483 71 I N 2.759 123.464 120.570 0.225 0.000 2.476 71 I HA 0.300 4.470 4.170 0.000 0.000 0.281 71 I C -0.642 175.628 176.117 0.255 0.000 1.040 71 I CA -0.685 60.745 61.300 0.218 0.000 1.094 71 I CB 1.568 39.710 38.000 0.237 0.000 1.219 71 I HN 0.262 nan 8.210 nan 0.000 0.450 72 V N 5.087 125.081 119.914 0.134 0.000 2.775 72 V HA 0.082 4.202 4.120 0.000 0.000 0.299 72 V C 0.743 176.914 176.094 0.128 0.000 1.062 72 V CA -0.357 61.991 62.300 0.080 0.000 1.063 72 V CB 0.942 32.731 31.823 -0.056 0.000 0.994 72 V HN 0.601 nan 8.190 nan 0.000 0.483 73 H N 7.665 126.685 119.070 -0.083 0.000 3.064 73 H HA 0.009 4.565 4.556 -0.000 0.000 0.329 73 H C -1.373 173.871 175.328 -0.141 0.000 1.020 73 H CA -0.863 54.959 56.048 -0.376 0.000 1.402 73 H CB 1.524 30.911 29.762 -0.624 0.000 1.379 73 H HN 0.422 nan 8.280 nan 0.000 0.594 74 P HA -0.110 nan 4.420 nan 0.000 0.218 74 P C 0.684 178.005 177.300 0.035 0.000 1.146 74 P CA 1.064 64.076 63.100 -0.147 0.000 0.813 74 P CB 0.375 31.952 31.700 -0.206 0.000 0.778 75 S N -2.059 113.798 115.700 0.262 0.000 2.568 75 S HA 0.079 4.549 4.470 0.000 0.000 0.232 75 S C 0.298 174.998 174.600 0.166 0.000 0.975 75 S CA -0.625 57.700 58.200 0.209 0.000 0.949 75 S CB -0.830 62.489 63.200 0.198 0.000 0.829 75 S HN 0.107 nan 8.310 nan 0.000 0.479 76 Y N 4.081 124.420 120.300 0.066 0.000 2.717 76 Y HA 0.159 4.709 4.550 0.000 0.000 0.330 76 Y C 0.181 176.072 175.900 -0.015 0.000 1.217 76 Y CA -0.379 57.717 58.100 -0.007 0.000 1.506 76 Y CB 0.157 38.615 38.460 -0.003 0.000 1.268 76 Y HN 0.075 nan 8.280 nan 0.000 0.561 77 N N 3.853 122.171 118.700 -0.638 0.000 2.524 77 N HA 0.067 4.807 4.740 0.000 0.000 0.261 77 N C 0.293 175.254 175.510 -0.915 0.000 0.998 77 N CA 0.312 52.994 53.050 -0.613 0.000 0.915 77 N CB 1.351 39.665 38.487 -0.288 0.000 1.187 77 N HN 0.786 nan 8.380 nan 0.000 0.507 78 S N 3.182 118.315 115.700 -0.945 0.000 2.447 78 S HA -0.072 4.398 4.470 0.000 0.000 0.233 78 S C 1.173 175.598 174.600 -0.291 0.000 1.006 78 S CA 0.639 58.496 58.200 -0.573 0.000 0.957 78 S CB 0.029 63.089 63.200 -0.235 0.000 0.773 78 S HN 0.500 nan 8.310 nan 0.000 0.507 79 N N 1.949 120.483 118.700 -0.276 0.000 2.207 79 N HA -0.024 4.716 4.740 0.000 0.000 0.182 79 N C 1.891 177.246 175.510 -0.257 0.000 1.020 79 N CA 1.971 54.892 53.050 -0.215 0.000 0.858 79 N CB -0.651 37.733 38.487 -0.170 0.000 0.991 79 N HN 0.829 nan 8.380 nan 0.000 0.427 80 T N -2.309 112.084 114.554 -0.269 0.000 3.022 80 T HA 0.214 4.564 4.350 0.000 0.000 0.250 80 T C 0.760 175.266 174.700 -0.324 0.000 1.060 80 T CA -0.195 61.730 62.100 -0.290 0.000 1.013 80 T CB 0.336 69.090 68.868 -0.191 0.000 0.982 80 T HN -0.057 nan 8.240 nan 0.000 0.508 81 L N 0.943 122.019 121.223 -0.245 0.000 4.496 81 L HA -0.119 4.221 4.340 0.000 0.000 0.419 81 L C 0.106 177.022 176.870 0.077 0.000 1.139 81 L CA 0.142 54.954 54.840 -0.047 0.000 0.975 81 L CB -2.779 39.163 42.059 -0.195 0.000 2.099 81 L HN 0.523 nan 8.230 nan 0.000 0.818 82 N N 1.953 120.651 118.700 -0.004 0.000 2.497 82 N HA 0.210 4.950 4.740 0.000 0.000 0.268 82 N C 0.749 176.315 175.510 0.094 0.000 1.171 82 N CA 0.742 53.822 53.050 0.051 0.000 0.948 82 N CB 0.262 38.748 38.487 -0.001 0.000 1.069 82 N HN 0.277 nan 8.380 nan 0.000 0.460 83 N N 1.132 119.881 118.700 0.083 0.000 2.783 83 N HA -0.213 4.527 4.740 0.000 0.000 0.247 83 N C -1.294 174.183 175.510 -0.055 0.000 1.089 83 N CA 0.427 53.423 53.050 -0.090 0.000 0.690 83 N CB -1.185 37.166 38.487 -0.227 0.000 0.991 83 N HN 0.666 nan 8.380 nan 0.000 0.552 84 D N 1.379 121.802 120.400 0.037 0.000 2.600 84 D HA 0.382 5.022 4.640 0.000 0.000 0.226 84 D C 0.071 176.269 176.300 -0.170 0.000 1.119 84 D CA 0.158 54.162 54.000 0.006 0.000 1.051 84 D CB -0.264 40.658 40.800 0.203 0.000 1.106 84 D HN 0.509 nan 8.370 nan 0.000 0.491 85 I N 1.798 122.194 120.570 -0.291 0.000 2.752 85 I HA 0.434 4.604 4.170 0.000 0.000 0.295 85 I C -1.777 174.299 176.117 -0.068 0.000 1.219 85 I CA -0.895 60.277 61.300 -0.214 0.000 1.030 85 I CB 1.787 39.543 38.000 -0.407 0.000 1.259 85 I HN 0.135 nan 8.210 nan 0.000 0.423 86 M N 7.462 127.111 119.600 0.081 0.000 2.470 86 M HA 0.540 5.020 4.480 0.000 0.000 0.285 86 M C -2.300 174.151 176.300 0.251 0.000 1.213 86 M CA -0.617 54.803 55.300 0.200 0.000 0.901 86 M CB 2.316 34.970 32.600 0.090 0.000 1.718 86 M HN 0.542 nan 8.290 nan 0.000 0.469 87 L N 4.325 125.726 121.223 0.297 0.000 2.325 87 L HA 0.670 5.010 4.340 0.000 0.000 0.278 87 L C -1.101 175.968 176.870 0.332 0.000 1.023 87 L CA -0.728 54.281 54.840 0.281 0.000 0.811 87 L CB 2.140 44.288 42.059 0.148 0.000 1.249 87 L HN 0.666 nan 8.230 nan 0.000 0.431 88 I N 2.713 123.477 120.570 0.324 0.000 2.478 88 I HA 0.329 4.499 4.170 0.000 0.000 0.287 88 I C -0.470 175.605 176.117 -0.070 0.000 1.042 88 I CA -0.588 60.797 61.300 0.142 0.000 1.067 88 I CB 2.076 40.126 38.000 0.083 0.000 1.233 88 I HN 0.493 nan 8.210 nan 0.000 0.431 89 K N 6.812 126.953 120.400 -0.431 0.000 2.156 89 K HA 0.603 4.923 4.320 0.000 0.000 0.271 89 K C -0.972 175.338 176.600 -0.483 0.000 0.995 89 K CA -0.584 55.116 56.287 -0.977 0.000 0.890 89 K CB 1.142 32.799 32.500 -1.404 0.000 1.073 89 K HN 0.545 nan 8.250 nan 0.000 0.454 90 L N 4.877 125.843 121.223 -0.428 0.000 2.371 90 L HA 0.196 4.536 4.340 0.000 0.000 0.272 90 L C 1.354 178.101 176.870 -0.206 0.000 1.124 90 L CA -0.347 54.356 54.840 -0.229 0.000 0.816 90 L CB 1.013 42.979 42.059 -0.155 0.000 1.129 90 L HN 0.724 nan 8.230 nan 0.000 0.448 91 K N 0.957 121.278 120.400 -0.132 0.000 2.152 91 K HA -0.092 4.228 4.320 0.000 0.000 0.206 91 K C 0.512 177.061 176.600 -0.086 0.000 1.048 91 K CA 1.177 57.403 56.287 -0.101 0.000 0.933 91 K CB 0.025 32.486 32.500 -0.065 0.000 0.721 91 K HN 0.769 nan 8.250 nan 0.000 0.447 92 S N -0.821 114.834 115.700 -0.076 0.000 2.549 92 S HA 0.631 5.101 4.470 0.000 0.000 0.280 92 S C -0.690 173.876 174.600 -0.056 0.000 1.109 92 S CA -1.187 56.979 58.200 -0.056 0.000 0.905 92 S CB 2.126 65.306 63.200 -0.034 0.000 1.081 92 S HN 0.143 nan 8.310 nan 0.000 0.477 93 A N 1.666 124.460 122.820 -0.043 0.000 2.477 93 A HA 0.642 4.962 4.320 0.000 0.000 0.246 93 A C 0.810 178.386 177.584 -0.014 0.000 1.078 93 A CA -0.004 52.016 52.037 -0.029 0.000 0.770 93 A CB -0.609 18.384 19.000 -0.012 0.000 1.011 93 A HN 1.681 nan 8.150 nan 0.000 0.494 94 A N 2.213 125.031 122.820 -0.004 0.000 2.407 94 A HA 0.495 4.815 4.320 0.000 0.000 0.248 94 A C 0.785 178.376 177.584 0.012 0.000 1.082 94 A CA 0.303 52.345 52.037 0.008 0.000 0.785 94 A CB 0.149 19.164 19.000 0.024 0.000 1.020 94 A HN 1.313 nan 8.150 nan 0.000 0.489 95 S N 2.272 117.977 115.700 0.008 0.000 2.399 95 S HA 0.408 4.878 4.470 0.000 0.000 0.301 95 S C -0.100 174.509 174.600 0.015 0.000 1.093 95 S CA -0.727 57.477 58.200 0.007 0.000 1.077 95 S CB -0.609 62.590 63.200 -0.002 0.000 0.980 95 S HN 0.477 nan 8.310 nan 0.000 0.494 96 L N 5.713 126.949 121.223 0.022 0.000 2.410 96 L HA 0.403 4.743 4.340 0.000 0.000 0.273 96 L C 0.500 177.384 176.870 0.024 0.000 1.152 96 L CA 0.267 55.125 54.840 0.030 0.000 0.855 96 L CB -0.358 41.723 42.059 0.036 0.000 1.129 96 L HN 0.876 nan 8.230 nan 0.000 0.463 97 N N -0.777 117.939 118.700 0.026 0.000 3.344 97 N HA 0.188 4.928 4.740 0.000 0.000 0.296 97 N C 0.456 175.982 175.510 0.026 0.000 1.571 97 N CA -0.128 52.934 53.050 0.021 0.000 0.844 97 N CB 0.280 38.774 38.487 0.012 0.000 1.718 97 N HN 0.252 nan 8.380 nan 0.000 0.589 98 S N -0.623 115.089 115.700 0.021 0.000 2.400 98 S HA -0.151 4.319 4.470 0.000 0.000 0.232 98 S C 1.173 175.787 174.600 0.023 0.000 1.025 98 S CA 0.845 59.059 58.200 0.023 0.000 0.993 98 S CB -0.479 62.731 63.200 0.017 0.000 0.808 98 S HN 0.585 nan 8.310 nan 0.000 0.478 99 R N 0.101 120.612 120.500 0.019 0.000 2.312 99 R HA 0.332 4.672 4.340 0.000 0.000 0.205 99 R C -0.637 175.677 176.300 0.023 0.000 0.904 99 R CA 0.159 56.268 56.100 0.016 0.000 1.052 99 R CB 0.580 30.887 30.300 0.012 0.000 1.014 99 R HN 0.275 nan 8.270 nan 0.000 0.503 100 V N 1.329 121.263 119.914 0.033 0.000 2.385 100 V HA 0.552 4.672 4.120 0.000 0.000 0.277 100 V C -0.661 175.470 176.094 0.062 0.000 1.012 100 V CA -0.726 61.602 62.300 0.047 0.000 0.832 100 V CB 1.217 33.064 31.823 0.041 0.000 1.028 100 V HN 0.186 nan 8.190 nan 0.000 0.436 101 A N 3.275 126.148 122.820 0.088 0.000 2.469 101 A HA 0.958 5.278 4.320 0.000 0.000 0.299 101 A C 0.025 177.703 177.584 0.156 0.000 1.098 101 A CA -0.429 51.673 52.037 0.108 0.000 0.737 101 A CB 2.002 21.066 19.000 0.107 0.000 1.312 101 A HN 0.859 nan 8.150 nan 0.000 0.414 102 S N 0.091 115.867 115.700 0.125 0.000 2.632 102 S HA 0.677 5.147 4.470 0.000 0.000 0.271 102 S C -0.272 174.381 174.600 0.089 0.000 1.260 102 S CA -0.348 57.925 58.200 0.121 0.000 1.010 102 S CB 1.015 64.266 63.200 0.084 0.000 0.965 102 S HN 1.191 nan 8.310 nan 0.000 0.534 103 I N 1.216 121.794 120.570 0.013 0.000 2.441 103 I HA 0.460 4.630 4.170 0.000 0.000 0.295 103 I C -0.128 175.931 176.117 -0.096 0.000 0.994 103 I CA -0.196 61.009 61.300 -0.158 0.000 1.144 103 I CB 1.813 39.491 38.000 -0.536 0.000 1.314 103 I HN 0.779 nan 8.210 nan 0.000 0.445 104 S N 6.688 122.334 115.700 -0.089 0.000 2.576 104 S HA 0.437 4.907 4.470 0.000 0.000 0.276 104 S C -0.043 174.526 174.600 -0.052 0.000 1.339 104 S CA -0.482 57.687 58.200 -0.052 0.000 1.039 104 S CB 0.331 63.507 63.200 -0.041 0.000 0.902 104 S HN 0.485 nan 8.310 nan 0.000 0.516 105 L N 4.207 125.414 121.223 -0.025 0.000 2.418 105 L HA 0.389 4.729 4.340 0.000 0.000 0.265 105 L C -1.774 175.091 176.870 -0.009 0.000 1.143 105 L CA -2.006 52.830 54.840 -0.007 0.000 0.809 105 L CB 0.363 42.427 42.059 0.007 0.000 1.124 105 L HN 0.397 nan 8.230 nan 0.000 0.456 106 P HA 0.093 nan 4.420 nan 0.000 0.274 106 P C -0.038 177.261 177.300 -0.002 0.000 1.237 106 P CA -0.319 62.777 63.100 -0.007 0.000 0.793 106 P CB 1.029 32.726 31.700 -0.005 0.000 0.977 107 T N -3.017 111.531 114.554 -0.011 0.000 3.001 107 T HA 0.210 4.560 4.350 0.000 0.000 0.251 107 T C 0.652 175.345 174.700 -0.012 0.000 1.040 107 T CA 0.043 62.137 62.100 -0.009 0.000 0.985 107 T CB -0.299 68.561 68.868 -0.012 0.000 1.011 107 T HN 0.635 nan 8.240 nan 0.000 0.509 108 S N -0.537 115.152 115.700 -0.018 0.000 2.567 108 S HA 0.564 5.034 4.470 0.000 0.000 0.270 108 S C -0.534 174.044 174.600 -0.037 0.000 1.152 108 S CA -1.077 57.108 58.200 -0.025 0.000 0.835 108 S CB 0.736 63.919 63.200 -0.027 0.000 1.115 108 S HN 0.325 nan 8.310 nan 0.000 0.459 109 c N 1.855 120.428 118.600 -0.046 0.000 2.656 109 c HA 0.817 5.388 4.570 0.000 0.000 0.391 109 c C 1.402 175.432 174.090 -0.099 0.000 1.300 109 c CA 0.081 56.367 56.329 -0.072 0.000 2.302 109 c CB -0.124 42.344 42.510 -0.070 0.000 2.655 109 c HN 1.088 nan 8.230 nan 0.000 0.656 110 A N 2.010 124.736 122.820 -0.157 0.000 2.279 110 A HA 0.647 4.967 4.320 0.000 0.000 0.303 110 A C 0.144 177.623 177.584 -0.175 0.000 1.108 110 A CA -0.165 51.769 52.037 -0.171 0.000 0.830 110 A CB 0.339 19.202 19.000 -0.228 0.000 1.106 110 A HN 0.891 nan 8.150 nan 0.000 0.493 111 S N 0.094 115.714 115.700 -0.133 0.000 2.654 111 S HA 0.623 5.093 4.470 0.000 0.000 0.283 111 S C 0.469 175.001 174.600 -0.113 0.000 1.180 111 S CA -0.117 58.019 58.200 -0.107 0.000 1.021 111 S CB 1.470 64.627 63.200 -0.071 0.000 1.018 111 S HN 1.281 nan 8.310 nan 0.000 0.532 112 A N 0.557 123.327 122.820 -0.084 0.000 2.498 112 A HA 0.514 4.834 4.320 0.000 0.000 0.239 112 A C 1.477 179.025 177.584 -0.061 0.000 1.068 112 A CA 0.372 52.368 52.037 -0.068 0.000 0.766 112 A CB -1.071 17.907 19.000 -0.038 0.000 1.003 112 A HN 1.830 nan 8.150 nan 0.000 0.497 113 G N 1.401 110.163 108.800 -0.062 0.000 2.234 113 G HA2 -0.211 3.749 3.960 0.000 0.000 0.235 113 G HA3 -0.211 3.749 3.960 0.000 0.000 0.235 113 G C 0.521 175.386 174.900 -0.058 0.000 0.997 113 G CA 0.400 45.467 45.100 -0.054 0.000 0.623 113 G HN 1.233 nan 8.290 nan 0.000 0.514 114 T N 3.301 117.811 114.554 -0.073 0.000 2.916 114 T HA 0.446 4.796 4.350 0.000 0.000 0.303 114 T C 0.294 174.955 174.700 -0.066 0.000 1.025 114 T CA 0.147 62.205 62.100 -0.070 0.000 1.142 114 T CB 1.234 70.045 68.868 -0.094 0.000 0.947 114 T HN 0.289 nan 8.240 nan 0.000 0.544 115 Q N 1.611 121.386 119.800 -0.042 0.000 2.288 115 Q HA 0.402 4.742 4.340 0.000 0.000 0.254 115 Q C -0.451 175.534 176.000 -0.024 0.000 0.932 115 Q CA -0.166 55.622 55.803 -0.025 0.000 0.902 115 Q CB 1.164 29.904 28.738 0.002 0.000 1.203 115 Q HN 0.727 nan 8.270 nan 0.000 0.415 116 c N 1.682 120.271 118.600 -0.019 0.000 2.971 116 c HA 0.627 5.197 4.570 0.000 0.000 0.310 116 c C -0.560 173.539 174.090 0.016 0.000 1.285 116 c CA -0.901 55.419 56.329 -0.015 0.000 1.593 116 c CB 1.476 43.959 42.510 -0.045 0.000 2.076 116 c HN 0.762 nan 8.230 nan 0.000 0.472 117 L N 2.269 123.510 121.223 0.029 0.000 2.305 117 L HA 0.721 5.061 4.340 0.000 0.000 0.284 117 L C -0.815 176.072 176.870 0.028 0.000 1.013 117 L CA -0.052 54.819 54.840 0.052 0.000 0.819 117 L CB 0.364 42.477 42.059 0.089 0.000 1.227 117 L HN 0.578 nan 8.230 nan 0.000 0.417 118 I N 4.296 124.866 120.570 -0.001 0.000 2.441 118 I HA 0.630 4.800 4.170 0.000 0.000 0.295 118 I C -0.252 175.834 176.117 -0.051 0.000 0.994 118 I CA -0.369 60.922 61.300 -0.014 0.000 1.144 118 I CB 1.930 39.918 38.000 -0.020 0.000 1.314 118 I HN 0.742 nan 8.210 nan 0.000 0.445 119 S N 3.323 118.987 115.700 -0.059 0.000 2.588 119 S HA 1.011 5.481 4.470 0.000 0.000 0.275 119 S C -0.521 173.966 174.600 -0.188 0.000 1.130 119 S CA -0.736 57.357 58.200 -0.179 0.000 0.855 119 S CB 2.539 65.587 63.200 -0.252 0.000 1.116 119 S HN 1.123 nan 8.310 nan 0.000 0.472 120 G N -0.380 108.215 108.800 -0.342 0.000 2.316 120 G HA2 0.381 4.341 3.960 0.000 0.000 0.296 120 G HA3 0.381 4.341 3.960 0.000 0.000 0.296 120 G C -1.456 173.212 174.900 -0.386 0.000 1.399 120 G CA -0.810 44.107 45.100 -0.305 0.000 0.833 120 G HN 0.640 nan 8.290 nan 0.000 0.565 121 W N 1.303 122.570 121.300 -0.055 0.000 3.067 121 W HA 0.402 5.062 4.660 -0.000 0.000 0.417 121 W C 1.059 177.629 176.519 0.086 0.000 1.029 121 W CA -0.139 57.141 57.345 -0.109 0.000 1.992 121 W CB 0.796 29.975 29.460 -0.468 0.000 1.122 121 W HN 0.803 nan 8.180 nan 0.000 0.681 122 G N 1.234 110.203 108.800 0.282 0.000 2.651 122 G HA2 -0.057 3.903 3.960 0.000 0.000 0.260 122 G HA3 -0.057 3.903 3.960 0.000 0.000 0.260 122 G C 0.018 174.989 174.900 0.119 0.000 1.216 122 G CA -0.417 44.871 45.100 0.314 0.000 0.913 122 G HN 0.018 nan 8.290 nan 0.000 0.535 123 N N -1.092 117.561 118.700 -0.078 0.000 2.356 123 N HA 0.003 4.744 4.740 0.000 0.000 0.252 123 N C 1.446 176.840 175.510 -0.195 0.000 1.241 123 N CA 0.855 53.617 53.050 -0.478 0.000 0.861 123 N CB 0.868 39.079 38.487 -0.461 0.000 1.075 123 N HN 0.458 nan 8.380 nan 0.000 0.461 124 T N -0.880 113.558 114.554 -0.194 0.000 3.069 124 T HA 0.239 4.589 4.350 0.000 0.000 0.252 124 T C 0.075 174.731 174.700 -0.074 0.000 1.053 124 T CA -0.057 61.987 62.100 -0.094 0.000 0.964 124 T CB 0.092 68.920 68.868 -0.067 0.000 1.005 124 T HN 0.188 nan 8.240 nan 0.000 0.532 125 K N 1.512 121.854 120.400 -0.097 0.000 2.206 125 K HA 0.465 4.785 4.320 0.000 0.000 0.264 125 K C 0.819 177.397 176.600 -0.036 0.000 0.967 125 K CA -0.409 55.842 56.287 -0.059 0.000 0.844 125 K CB 1.836 34.298 32.500 -0.062 0.000 1.099 125 K HN 0.060 nan 8.250 nan 0.000 0.441 126 S N 1.220 116.911 115.700 -0.015 0.000 2.453 126 S HA -0.047 4.423 4.470 0.000 0.000 0.231 126 S C 0.602 175.205 174.600 0.004 0.000 1.005 126 S CA 0.729 58.930 58.200 0.001 0.000 0.949 126 S CB 0.221 63.425 63.200 0.008 0.000 0.774 126 S HN 0.537 nan 8.310 nan 0.000 0.510 127 S N -0.514 115.184 115.700 -0.003 0.000 2.614 127 S HA 0.620 5.090 4.470 0.000 0.000 0.288 127 S C -0.108 174.489 174.600 -0.004 0.000 1.137 127 S CA 0.178 58.380 58.200 0.002 0.000 0.992 127 S CB 0.725 63.927 63.200 0.005 0.000 1.026 127 S HN 1.070 nan 8.310 nan 0.000 0.486 128 G N 2.659 111.460 108.800 0.001 0.000 2.627 128 G HA2 0.056 4.016 3.960 0.000 0.000 0.214 128 G HA3 0.056 4.016 3.960 0.000 0.000 0.214 128 G C -0.319 174.572 174.900 -0.017 0.000 1.331 128 G CA -0.104 44.997 45.100 0.001 0.000 0.891 128 G HN 1.933 nan 8.290 nan 0.000 0.539 129 T N -3.515 111.028 114.554 -0.019 0.000 2.952 129 T HA 0.794 5.144 4.350 0.000 0.000 0.305 129 T C -0.527 174.121 174.700 -0.088 0.000 1.064 129 T CA 0.478 62.536 62.100 -0.071 0.000 1.008 129 T CB 1.933 70.829 68.868 0.047 0.000 1.078 129 T HN 2.230 nan 8.240 nan 0.000 0.459 130 S N 2.063 117.611 115.700 -0.253 0.000 2.652 130 S HA 0.500 4.970 4.470 0.000 0.000 0.273 130 S C -1.922 172.498 174.600 -0.299 0.000 1.172 130 S CA -0.737 57.373 58.200 -0.149 0.000 1.009 130 S CB 0.450 63.606 63.200 -0.072 0.000 1.094 130 S HN 0.654 nan 8.310 nan 0.000 0.471 131 Y N 5.126 125.461 120.300 0.059 0.000 2.341 131 Y HA 0.367 4.917 4.550 -0.000 0.000 0.340 131 Y C -0.816 175.128 175.900 0.073 0.000 0.997 131 Y CA -1.623 56.523 58.100 0.077 0.000 1.149 131 Y CB 0.954 39.467 38.460 0.088 0.000 1.171 131 Y HN 0.534 nan 8.280 nan 0.000 0.494 132 P HA -0.232 nan 4.420 nan 0.000 0.218 132 P C -0.001 177.399 177.300 0.166 0.000 1.148 132 P CA 1.778 64.960 63.100 0.137 0.000 0.822 132 P CB 0.571 32.328 31.700 0.096 0.000 0.784 133 D N -2.091 118.441 120.400 0.219 0.000 3.429 133 D HA -0.147 4.493 4.640 0.000 0.000 0.200 133 D C 0.729 177.202 176.300 0.287 0.000 1.351 133 D CA 1.849 55.949 54.000 0.168 0.000 2.227 133 D CB -1.540 39.323 40.800 0.104 0.000 1.277 133 D HN 0.323 nan 8.370 nan 0.000 0.455 134 V N -0.191 119.879 119.914 0.259 0.000 2.837 134 V HA 0.653 4.773 4.120 0.000 0.000 0.310 134 V C 0.516 176.675 176.094 0.109 0.000 1.059 134 V CA -1.056 61.397 62.300 0.254 0.000 1.004 134 V CB 1.805 33.693 31.823 0.107 0.000 1.045 134 V HN 0.186 nan 8.190 nan 0.000 0.465 135 L N 3.405 124.566 121.223 -0.103 0.000 2.455 135 L HA 0.384 4.724 4.340 0.000 0.000 0.272 135 L C 0.239 176.845 176.870 -0.440 0.000 1.174 135 L CA 0.680 55.105 54.840 -0.693 0.000 0.869 135 L CB -0.078 41.542 42.059 -0.731 0.000 1.130 135 L HN 0.729 nan 8.230 nan 0.000 0.474 136 K N 3.971 124.087 120.400 -0.473 0.000 2.156 136 K HA 0.514 4.834 4.320 0.000 0.000 0.254 136 K C -0.979 175.356 176.600 -0.441 0.000 0.950 136 K CA -0.420 55.648 56.287 -0.364 0.000 0.849 136 K CB 1.671 34.029 32.500 -0.237 0.000 1.100 136 K HN 0.604 nan 8.250 nan 0.000 0.434 137 c N 1.602 119.829 118.600 -0.621 0.000 2.667 137 c HA 0.706 5.276 4.570 0.000 0.000 0.323 137 c C -1.002 172.728 174.090 -0.601 0.000 1.214 137 c CA -0.787 55.118 56.329 -0.707 0.000 1.721 137 c CB 1.343 43.249 42.510 -1.007 0.000 2.275 137 c HN 0.739 nan 8.230 nan 0.000 0.491 138 L N 2.594 123.690 121.223 -0.212 0.000 2.543 138 L HA 0.494 4.834 4.340 0.000 0.000 0.265 138 L C -0.752 176.209 176.870 0.152 0.000 0.945 138 L CA -0.233 54.644 54.840 0.061 0.000 0.869 138 L CB 1.126 43.221 42.059 0.060 0.000 1.294 138 L HN 0.701 nan 8.230 nan 0.000 0.405 139 K N 4.090 124.646 120.400 0.260 0.000 2.248 139 K HA 0.880 5.200 4.320 0.000 0.000 0.281 139 K C -1.175 175.564 176.600 0.231 0.000 1.054 139 K CA -0.055 56.353 56.287 0.202 0.000 0.903 139 K CB 1.085 33.700 32.500 0.192 0.000 1.077 139 K HN 0.815 nan 8.250 nan 0.000 0.474 140 A N 5.404 128.297 122.820 0.121 0.000 2.520 140 A HA 0.594 4.914 4.320 0.000 0.000 0.298 140 A C -2.884 174.641 177.584 -0.098 0.000 1.051 140 A CA -1.470 50.577 52.037 0.016 0.000 0.690 140 A CB 1.696 20.708 19.000 0.021 0.000 1.281 140 A HN 0.600 nan 8.150 nan 0.000 0.402 141 P HA 0.497 nan 4.420 nan 0.000 0.282 141 P C -0.594 176.634 177.300 -0.120 0.000 1.259 141 P CA -0.363 62.648 63.100 -0.150 0.000 0.826 141 P CB 0.989 32.592 31.700 -0.162 0.000 1.064 142 I N 1.981 122.504 120.570 -0.078 0.000 2.496 142 I HA 0.109 4.279 4.170 0.000 0.000 0.285 142 I C 0.932 177.036 176.117 -0.022 0.000 1.080 142 I CA -0.305 60.979 61.300 -0.027 0.000 1.404 142 I CB 0.120 38.036 38.000 -0.141 0.000 1.403 142 I HN 0.132 nan 8.210 nan 0.000 0.539 143 L N 5.050 126.296 121.223 0.038 0.000 2.439 143 L HA 0.302 4.642 4.340 0.000 0.000 0.259 143 L C 0.747 177.637 176.870 0.033 0.000 1.129 143 L CA -0.615 54.236 54.840 0.018 0.000 0.803 143 L CB 1.134 43.211 42.059 0.030 0.000 1.161 143 L HN 0.674 nan 8.230 nan 0.000 0.462 144 S N -1.006 114.705 115.700 0.018 0.000 2.572 144 S HA 0.004 4.474 4.470 0.000 0.000 0.279 144 S C 0.571 175.197 174.600 0.044 0.000 1.341 144 S CA -0.681 57.531 58.200 0.020 0.000 1.043 144 S CB 0.803 64.010 63.200 0.011 0.000 0.887 144 S HN 0.588 nan 8.310 nan 0.000 0.516 145 D N 2.011 122.439 120.400 0.046 0.000 2.149 145 D HA -0.130 4.510 4.640 0.000 0.000 0.198 145 D C 2.263 178.598 176.300 0.058 0.000 0.990 145 D CA 1.863 55.902 54.000 0.065 0.000 0.839 145 D CB -0.466 40.367 40.800 0.056 0.000 0.948 145 D HN 0.787 nan 8.370 nan 0.000 0.460 146 S N 0.333 116.057 115.700 0.040 0.000 2.368 146 S HA -0.104 4.366 4.470 0.000 0.000 0.225 146 S C 2.201 176.820 174.600 0.031 0.000 1.030 146 S CA 1.087 59.307 58.200 0.033 0.000 0.999 146 S CB -0.293 62.920 63.200 0.022 0.000 0.844 146 S HN 0.021 nan 8.310 nan 0.000 0.459 147 S N 0.715 116.432 115.700 0.027 0.000 2.382 147 S HA -0.110 4.360 4.470 0.000 0.000 0.228 147 S C 2.145 176.760 174.600 0.025 0.000 1.027 147 S CA 1.010 59.220 58.200 0.017 0.000 0.991 147 S CB -0.939 62.269 63.200 0.013 0.000 0.823 147 S HN 0.751 nan 8.310 nan 0.000 0.469 148 c N 2.084 120.720 118.600 0.060 0.000 2.462 148 c HA -0.007 4.563 4.570 0.000 0.000 0.278 148 c C 2.491 176.661 174.090 0.133 0.000 1.253 148 c CA 0.892 57.284 56.329 0.105 0.000 1.713 148 c CB -1.030 41.555 42.510 0.124 0.000 2.049 148 c HN 0.534 nan 8.230 nan 0.000 0.477 149 K N 0.399 120.864 120.400 0.109 0.000 2.211 149 K HA -0.070 4.250 4.320 0.000 0.000 0.203 149 K C 2.191 178.839 176.600 0.079 0.000 1.050 149 K CA 1.518 57.875 56.287 0.117 0.000 0.945 149 K CB -0.163 32.391 32.500 0.090 0.000 0.732 149 K HN 0.422 nan 8.250 nan 0.000 0.451 150 S N 0.760 116.481 115.700 0.035 0.000 2.406 150 S HA -0.075 4.395 4.470 0.000 0.000 0.228 150 S C 2.031 176.601 174.600 -0.050 0.000 1.020 150 S CA 1.055 59.256 58.200 0.001 0.000 0.965 150 S CB -0.024 63.172 63.200 -0.007 0.000 0.798 150 S HN 0.419 nan 8.310 nan 0.000 0.488 151 A N 0.011 122.763 122.820 -0.114 0.000 1.968 151 A HA 0.087 4.407 4.320 0.000 0.000 0.217 151 A C 0.325 177.605 177.584 -0.507 0.000 1.169 151 A CA 0.868 52.696 52.037 -0.349 0.000 0.638 151 A CB -0.249 18.461 19.000 -0.483 0.000 0.812 151 A HN 0.521 nan 8.150 nan 0.000 0.446 152 Y N -0.502 119.839 120.300 0.067 0.000 2.658 152 Y HA 0.352 4.902 4.550 0.000 0.000 0.362 152 Y C -2.740 173.227 175.900 0.111 0.000 1.017 152 Y CA -3.396 54.780 58.100 0.127 0.000 1.134 152 Y CB 0.111 38.704 38.460 0.222 0.000 1.144 152 Y HN 0.091 nan 8.280 nan 0.000 0.655 153 P HA 0.045 nan 4.420 nan 0.000 0.261 153 P C 1.064 178.435 177.300 0.119 0.000 1.183 153 P CA 1.656 64.824 63.100 0.113 0.000 0.761 153 P CB 0.679 32.419 31.700 0.066 0.000 0.785 154 G N 3.084 111.943 108.800 0.099 0.000 2.189 154 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 154 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 154 G C 0.801 175.750 174.900 0.082 0.000 0.975 154 G CA 0.333 45.478 45.100 0.075 0.000 0.644 154 G HN 0.590 nan 8.290 nan 0.000 0.537 155 Q N -0.911 118.975 119.800 0.144 0.000 2.280 155 Q HA 0.335 4.675 4.340 0.000 0.000 0.228 155 Q C 0.643 176.775 176.000 0.219 0.000 0.857 155 Q CA -0.119 55.769 55.803 0.141 0.000 0.939 155 Q CB 0.905 29.742 28.738 0.166 0.000 1.114 155 Q HN 0.499 nan 8.270 nan 0.000 0.514 156 I N 2.418 123.124 120.570 0.227 0.000 2.342 156 I HA 0.147 4.317 4.170 0.000 0.000 0.291 156 I C 0.830 177.031 176.117 0.141 0.000 1.010 156 I CA 0.137 61.563 61.300 0.210 0.000 1.308 156 I CB 0.857 38.971 38.000 0.189 0.000 1.400 156 I HN 0.047 nan 8.210 nan 0.000 0.488 157 T N 1.240 115.875 114.554 0.135 0.000 2.922 157 T HA 0.276 4.626 4.350 0.000 0.000 0.281 157 T C 1.166 175.923 174.700 0.096 0.000 1.005 157 T CA -0.186 61.971 62.100 0.095 0.000 0.982 157 T CB 1.353 70.269 68.868 0.080 0.000 1.158 157 T HN 0.559 nan 8.240 nan 0.000 0.566 158 S N 0.132 115.873 115.700 0.068 0.000 2.547 158 S HA -0.052 4.418 4.470 0.000 0.000 0.235 158 S C 0.972 175.616 174.600 0.074 0.000 0.980 158 S CA 0.220 58.456 58.200 0.059 0.000 0.941 158 S CB -0.670 62.544 63.200 0.023 0.000 0.763 158 S HN 0.693 nan 8.310 nan 0.000 0.532 159 N N 0.947 119.705 118.700 0.098 0.000 2.276 159 N HA 0.372 5.112 4.740 0.000 0.000 0.212 159 N C -0.405 175.236 175.510 0.219 0.000 1.127 159 N CA 0.258 53.400 53.050 0.153 0.000 0.834 159 N CB 0.250 38.845 38.487 0.180 0.000 1.014 159 N HN 0.542 nan 8.380 nan 0.000 0.491 160 M N 0.176 119.891 119.600 0.191 0.000 2.593 160 M HA 0.494 4.974 4.480 0.000 0.000 0.290 160 M C -1.326 175.106 176.300 0.220 0.000 1.244 160 M CA -1.050 54.339 55.300 0.149 0.000 0.857 160 M CB 2.678 35.343 32.600 0.108 0.000 1.738 160 M HN -0.040 nan 8.290 nan 0.000 0.461 161 F N -1.041 118.952 119.950 0.070 0.000 2.654 161 F HA 0.832 5.359 4.527 -0.000 0.000 0.308 161 F C -1.708 174.143 175.800 0.086 0.000 1.108 161 F CA -1.236 56.803 58.000 0.066 0.000 0.957 161 F CB 0.804 39.842 39.000 0.064 0.000 1.309 161 F HN 0.550 nan 8.300 nan 0.000 0.446 162 c N 2.256 121.009 118.600 0.255 0.000 2.397 162 c HA 1.001 5.571 4.570 0.000 0.000 0.343 162 c C 0.129 174.405 174.090 0.310 0.000 1.188 162 c CA 0.010 56.438 56.329 0.166 0.000 1.992 162 c CB 0.684 43.261 42.510 0.112 0.000 2.358 162 c HN 1.138 nan 8.230 nan 0.000 0.518 163 A N 1.582 124.565 122.820 0.272 0.000 2.549 163 A HA 0.974 5.294 4.320 0.000 0.000 0.297 163 A C -0.189 177.445 177.584 0.084 0.000 1.061 163 A CA 0.399 52.521 52.037 0.142 0.000 0.690 163 A CB 1.245 20.268 19.000 0.038 0.000 1.287 163 A HN 2.193 nan 8.150 nan 0.000 0.402 164 G N -0.297 108.437 108.800 -0.111 0.000 2.236 164 G HA2 0.381 4.341 3.960 0.000 0.000 0.231 164 G HA3 0.381 4.341 3.960 0.000 0.000 0.231 164 G C -1.782 172.827 174.900 -0.484 0.000 1.334 164 G CA -0.338 44.668 45.100 -0.156 0.000 1.137 164 G HN 1.334 nan 8.290 nan 0.000 0.482 165 Y N 0.356 120.689 120.300 0.055 0.000 2.373 165 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 165 Y C 1.375 177.292 175.900 0.028 0.000 0.979 165 Y CA -0.884 57.238 58.100 0.037 0.000 1.080 165 Y CB 1.822 40.301 38.460 0.031 0.000 1.190 165 Y HN 0.426 nan 8.280 nan 0.000 0.446 166 L N 1.890 123.186 121.223 0.121 0.000 2.275 166 L HA -0.146 4.194 4.340 0.000 0.000 0.215 166 L C 2.179 179.094 176.870 0.075 0.000 1.119 166 L CA 1.182 56.064 54.840 0.069 0.000 0.790 166 L CB -0.086 41.992 42.059 0.033 0.000 0.919 166 L HN 0.736 nan 8.230 nan 0.000 0.443 167 E N 1.063 121.328 120.200 0.108 0.000 2.347 167 E HA 0.030 4.380 4.350 0.000 0.000 0.196 167 E C 1.037 177.673 176.600 0.060 0.000 1.008 167 E CA 0.837 57.280 56.400 0.072 0.000 0.852 167 E CB -0.120 29.620 29.700 0.066 0.000 0.783 167 E HN 0.332 nan 8.360 nan 0.000 0.505 168 G N -0.344 108.512 108.800 0.092 0.000 2.756 168 G HA2 0.058 4.018 3.960 0.000 0.000 0.678 168 G HA3 0.058 4.018 3.960 0.000 0.000 0.678 168 G C 0.669 175.592 174.900 0.039 0.000 1.349 168 G CA 0.411 45.553 45.100 0.070 0.000 0.847 168 G HN 0.981 nan 8.290 nan 0.000 0.548 169 G N -1.168 107.650 108.800 0.031 0.000 2.254 169 G HA2 -0.123 3.837 3.960 0.000 0.000 0.225 169 G HA3 -0.123 3.837 3.960 0.000 0.000 0.225 169 G C 0.235 175.135 174.900 -0.000 0.000 1.003 169 G CA 1.271 46.370 45.100 -0.001 0.000 0.622 169 G HN 1.354 nan 8.290 nan 0.000 0.507 170 K N 0.595 121.019 120.400 0.039 0.000 2.507 170 K HA 0.623 4.943 4.320 0.000 0.000 0.252 170 K C -1.456 175.251 176.600 0.179 0.000 0.943 170 K CA -0.646 55.691 56.287 0.083 0.000 0.808 170 K CB 2.362 34.871 32.500 0.015 0.000 1.142 170 K HN 0.204 nan 8.250 nan 0.000 0.426 171 D N 0.414 120.897 120.400 0.138 0.000 2.807 171 D HA 0.091 4.731 4.640 0.000 0.000 0.279 171 D C -1.018 175.353 176.300 0.119 0.000 1.247 171 D CA -0.345 53.744 54.000 0.149 0.000 0.749 171 D CB 1.198 42.071 40.800 0.121 0.000 1.264 171 D HN 0.381 nan 8.370 nan 0.000 0.421 172 S N -0.262 115.523 115.700 0.141 0.000 2.681 172 S HA 0.778 5.248 4.470 0.000 0.000 0.270 172 S C 0.057 174.705 174.600 0.080 0.000 1.209 172 S CA -0.430 57.842 58.200 0.120 0.000 0.988 172 S CB 1.397 64.705 63.200 0.180 0.000 1.006 172 S HN 0.787 nan 8.310 nan 0.000 0.558 173 c N -0.382 118.269 118.600 0.086 0.000 3.293 173 c HA 0.446 5.016 4.570 0.000 0.000 0.362 173 c C -1.082 173.089 174.090 0.135 0.000 1.539 173 c CA -0.520 55.859 56.329 0.084 0.000 1.201 173 c CB 1.231 43.771 42.510 0.050 0.000 1.770 173 c HN 0.991 nan 8.230 nan 0.000 0.440 174 Q N 0.611 120.502 119.800 0.152 0.000 2.262 174 Q HA 0.345 4.685 4.340 0.000 0.000 0.298 174 Q C 0.978 177.180 176.000 0.337 0.000 1.083 174 Q CA 1.973 57.913 55.803 0.229 0.000 0.962 174 Q CB 0.263 29.145 28.738 0.240 0.000 1.104 174 Q HN 1.733 nan 8.270 nan 0.000 0.376 175 G N 4.605 113.602 108.800 0.328 0.000 2.238 175 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 175 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 175 G C 0.440 175.579 174.900 0.398 0.000 0.996 175 G CA 0.210 45.554 45.100 0.408 0.000 0.632 175 G HN 0.654 nan 8.290 nan 0.000 0.503 176 D N 1.138 121.708 120.400 0.283 0.000 2.333 176 D HA 0.187 4.827 4.640 0.000 0.000 0.208 176 D C 1.312 177.729 176.300 0.195 0.000 0.984 176 D CA 0.699 54.836 54.000 0.227 0.000 0.873 176 D CB 0.106 41.003 40.800 0.162 0.000 0.935 176 D HN 0.344 nan 8.370 nan 0.000 0.521 177 S N -0.246 115.575 115.700 0.202 0.000 2.642 177 S HA 0.221 4.691 4.470 0.000 0.000 0.308 177 S C 1.581 176.220 174.600 0.065 0.000 1.255 177 S CA 0.930 59.242 58.200 0.188 0.000 1.057 177 S CB 0.674 64.073 63.200 0.332 0.000 0.785 177 S HN 0.503 nan 8.310 nan 0.000 0.500 178 G N 2.330 111.152 108.800 0.037 0.000 2.253 178 G HA2 -0.200 3.760 3.960 0.000 0.000 0.251 178 G HA3 -0.200 3.760 3.960 0.000 0.000 0.251 178 G C 0.463 175.405 174.900 0.070 0.000 0.998 178 G CA 0.033 45.132 45.100 -0.002 0.000 0.621 178 G HN 1.151 nan 8.290 nan 0.000 0.524 179 G N 0.930 109.797 108.800 0.113 0.000 2.651 179 G HA2 0.559 4.519 3.960 0.000 0.000 0.260 179 G HA3 0.559 4.519 3.960 0.000 0.000 0.260 179 G C -1.781 173.206 174.900 0.146 0.000 1.216 179 G CA -0.092 45.087 45.100 0.132 0.000 0.913 179 G HN 0.397 nan 8.290 nan 0.000 0.535 180 P HA 0.343 nan 4.420 nan 0.000 0.281 180 P C -0.914 176.456 177.300 0.117 0.000 1.249 180 P CA -0.415 62.783 63.100 0.164 0.000 0.810 180 P CB 1.961 33.830 31.700 0.282 0.000 1.008 181 V N 3.361 123.321 119.914 0.077 0.000 2.398 181 V HA 0.174 4.294 4.120 0.000 0.000 0.282 181 V C 0.134 176.240 176.094 0.021 0.000 1.014 181 V CA -0.630 61.673 62.300 0.005 0.000 0.838 181 V CB 1.802 33.585 31.823 -0.066 0.000 1.018 181 V HN 0.274 nan 8.190 nan 0.000 0.432 182 V N 3.995 123.916 119.914 0.012 0.000 2.435 182 V HA 0.516 4.636 4.120 0.000 0.000 0.290 182 V C -0.166 175.914 176.094 -0.024 0.000 1.030 182 V CA -0.304 61.976 62.300 -0.033 0.000 0.881 182 V CB 1.675 33.462 31.823 -0.060 0.000 0.983 182 V HN 0.963 nan 8.190 nan 0.000 0.445 183 c N 2.529 121.101 118.600 -0.047 0.000 2.431 183 c HA 0.535 5.105 4.570 0.000 0.000 0.321 183 c C 0.788 174.850 174.090 -0.048 0.000 1.202 183 c CA -0.891 55.409 56.329 -0.048 0.000 1.398 183 c CB 0.566 43.028 42.510 -0.079 0.000 2.047 183 c HN 1.002 nan 8.230 nan 0.000 0.465 184 S N 1.270 116.951 115.700 -0.032 0.000 3.614 184 S HA -0.109 4.361 4.470 0.000 0.000 0.360 184 S C 1.263 175.844 174.600 -0.032 0.000 1.023 184 S CA 1.634 59.817 58.200 -0.028 0.000 1.114 184 S CB -1.493 61.686 63.200 -0.035 0.000 0.907 184 S HN 2.515 nan 8.310 nan 0.000 0.470 185 G N -0.587 108.193 108.800 -0.033 0.000 2.168 185 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 185 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 185 G C -0.150 174.701 174.900 -0.082 0.000 0.977 185 G CA 0.833 45.904 45.100 -0.048 0.000 0.659 185 G HN 0.579 nan 8.290 nan 0.000 0.533 186 K N -0.534 119.816 120.400 -0.084 0.000 2.316 186 K HA 0.589 4.909 4.320 0.000 0.000 0.251 186 K C -0.449 176.093 176.600 -0.097 0.000 0.934 186 K CA -1.333 54.903 56.287 -0.086 0.000 0.802 186 K CB 2.205 34.672 32.500 -0.056 0.000 1.171 186 K HN 0.227 nan 8.250 nan 0.000 0.426 187 L N 3.687 124.852 121.223 -0.096 0.000 2.454 187 L HA 0.066 4.406 4.340 0.000 0.000 0.284 187 L C 0.901 177.781 176.870 0.017 0.000 1.139 187 L CA 0.726 55.529 54.840 -0.062 0.000 0.911 187 L CB 0.179 42.205 42.059 -0.056 0.000 1.262 187 L HN 0.427 nan 8.230 nan 0.000 0.453 188 Q N 3.513 123.333 119.800 0.033 0.000 2.391 188 Q HA 0.375 4.715 4.340 0.000 0.000 0.211 188 Q C 0.574 176.737 176.000 0.272 0.000 0.908 188 Q CA 0.629 56.474 55.803 0.070 0.000 0.920 188 Q CB 1.084 29.783 28.738 -0.066 0.000 1.056 188 Q HN 0.780 nan 8.270 nan 0.000 0.523 189 G N 0.090 109.068 108.800 0.296 0.000 2.695 189 G HA2 0.676 4.636 3.960 0.000 0.000 0.290 189 G HA3 0.676 4.636 3.960 0.000 0.000 0.290 189 G C -1.372 173.658 174.900 0.218 0.000 1.410 189 G CA -0.577 44.751 45.100 0.380 0.000 0.844 189 G HN 0.018 nan 8.290 nan 0.000 0.478 190 I N 0.585 121.281 120.570 0.210 0.000 2.498 190 I HA 0.252 4.422 4.170 0.000 0.000 0.290 190 I C -0.055 176.204 176.117 0.237 0.000 1.032 190 I CA -1.090 60.319 61.300 0.182 0.000 1.073 190 I CB 2.442 40.510 38.000 0.114 0.000 1.251 190 I HN 0.149 nan 8.210 nan 0.000 0.426 191 V N 5.090 125.163 119.914 0.264 0.000 2.475 191 V HA -0.043 4.077 4.120 0.000 0.000 0.292 191 V C 0.880 177.028 176.094 0.089 0.000 1.003 191 V CA 0.799 63.216 62.300 0.195 0.000 1.120 191 V CB 0.663 32.609 31.823 0.205 0.000 0.937 191 V HN 0.972 nan 8.190 nan 0.000 0.476 192 S N 5.268 120.915 115.700 -0.088 0.000 2.877 192 S HA 0.339 4.809 4.470 0.000 0.000 0.230 192 S C 0.097 174.784 174.600 0.145 0.000 0.999 192 S CA 0.108 58.383 58.200 0.125 0.000 0.866 192 S CB 0.481 63.744 63.200 0.106 0.000 0.819 192 S HN 0.883 nan 8.310 nan 0.000 0.607 193 W N -0.437 120.686 121.300 -0.295 0.000 2.826 193 W HA 0.619 5.279 4.660 0.000 0.000 0.410 193 W C -0.340 175.982 176.519 -0.327 0.000 1.128 193 W CA -0.391 56.782 57.345 -0.286 0.000 1.176 193 W CB 0.220 29.508 29.460 -0.287 0.000 1.475 193 W HN 0.558 nan 8.180 nan 0.000 0.588 194 G N -0.031 108.807 108.800 0.062 0.000 2.340 194 G HA2 0.400 4.360 3.960 0.000 0.000 0.299 194 G HA3 0.400 4.360 3.960 0.000 0.000 0.299 194 G C -2.029 172.997 174.900 0.212 0.000 1.291 194 G CA -0.266 44.768 45.100 -0.111 0.000 0.841 194 G HN 0.742 nan 8.290 nan 0.000 0.500 195 S N 0.025 115.885 115.700 0.267 0.000 2.594 195 S HA 0.633 5.103 4.470 0.000 0.000 0.322 195 S C 0.812 175.508 174.600 0.160 0.000 1.085 195 S CA 1.310 59.670 58.200 0.268 0.000 1.116 195 S CB -0.026 63.397 63.200 0.373 0.000 0.979 195 S HN 2.598 nan 8.310 nan 0.000 0.465 196 G N 3.487 112.357 108.800 0.117 0.000 2.569 196 G HA2 -0.215 3.745 3.960 0.000 0.000 0.259 196 G HA3 -0.215 3.745 3.960 0.000 0.000 0.259 196 G C -0.383 174.562 174.900 0.075 0.000 1.263 196 G CA -0.090 45.060 45.100 0.083 0.000 0.928 196 G HN 1.240 nan 8.290 nan 0.000 0.572 197 c N -0.473 118.163 118.600 0.060 0.000 2.551 197 c HA 0.821 5.391 4.570 0.000 0.000 0.332 197 c C 1.085 175.206 174.090 0.051 0.000 1.139 197 c CA 0.833 57.195 56.329 0.054 0.000 1.328 197 c CB 0.496 43.031 42.510 0.042 0.000 1.903 197 c HN 2.695 nan 8.230 nan 0.000 0.459 198 A N 2.357 125.215 122.820 0.063 0.000 2.826 198 A HA -0.180 4.140 4.320 0.000 0.000 0.274 198 A C 0.293 177.909 177.584 0.054 0.000 1.443 198 A CA 1.053 53.129 52.037 0.065 0.000 0.833 198 A CB -1.421 17.608 19.000 0.048 0.000 1.023 198 A HN 0.845 nan 8.150 nan 0.000 0.600 199 Q N 0.055 119.887 119.800 0.053 0.000 2.306 199 Q HA 0.322 4.662 4.340 0.000 0.000 0.241 199 Q C 0.462 176.483 176.000 0.035 0.000 0.948 199 Q CA -0.271 55.556 55.803 0.040 0.000 0.886 199 Q CB 0.817 29.580 28.738 0.041 0.000 1.227 199 Q HN 0.613 nan 8.270 nan 0.000 0.457 200 K N 2.291 122.705 120.400 0.024 0.000 2.489 200 K HA -0.110 4.210 4.320 0.000 0.000 0.278 200 K C -0.109 176.488 176.600 -0.005 0.000 1.000 200 K CA 0.199 56.496 56.287 0.017 0.000 1.012 200 K CB 0.238 32.745 32.500 0.011 0.000 0.903 200 K HN 0.525 nan 8.250 nan 0.000 0.485 201 N N 2.255 120.949 118.700 -0.011 0.000 2.708 201 N HA -0.158 4.582 4.740 0.000 0.000 0.251 201 N C -1.193 174.243 175.510 -0.124 0.000 1.123 201 N CA 0.989 54.005 53.050 -0.056 0.000 0.739 201 N CB -0.381 38.069 38.487 -0.062 0.000 1.113 201 N HN 0.560 nan 8.380 nan 0.000 0.561 202 K N -0.045 120.315 120.400 -0.067 0.000 3.029 202 K HA 0.292 4.612 4.320 0.000 0.000 0.169 202 K C -2.338 174.305 176.600 0.072 0.000 1.090 202 K CA -1.112 55.135 56.287 -0.066 0.000 0.883 202 K CB 1.844 34.353 32.500 0.015 0.000 1.080 202 K HN 0.148 nan 8.250 nan 0.000 0.613 203 P HA 0.065 nan 4.420 nan 0.000 0.272 203 P C 0.423 177.769 177.300 0.078 0.000 1.240 203 P CA -0.133 63.029 63.100 0.102 0.000 0.791 203 P CB 0.885 32.635 31.700 0.084 0.000 0.978 204 G N -0.022 108.790 108.800 0.020 0.000 2.527 204 G HA2 0.411 4.371 3.960 0.000 0.000 0.248 204 G HA3 0.411 4.371 3.960 0.000 0.000 0.248 204 G C -0.577 173.986 174.900 -0.561 0.000 1.231 204 G CA -0.403 44.537 45.100 -0.267 0.000 0.838 204 G HN 0.352 nan 8.290 nan 0.000 0.570 205 V N 1.753 121.002 119.914 -1.108 0.000 2.459 205 V HA 0.480 4.601 4.120 0.000 0.000 0.295 205 V C -0.962 174.338 176.094 -1.324 0.000 1.029 205 V CA -0.602 60.974 62.300 -1.207 0.000 0.874 205 V CB 0.937 31.560 31.823 -2.000 0.000 0.985 205 V HN 0.631 nan 8.190 nan 0.000 0.438 206 Y N 0.659 120.520 120.300 -0.732 0.000 2.499 206 Y HA 0.493 5.043 4.550 0.000 0.000 0.347 206 Y C 0.743 176.342 175.900 -0.501 0.000 0.987 206 Y CA -0.949 56.749 58.100 -0.670 0.000 1.044 206 Y CB 1.771 39.638 38.460 -0.989 0.000 1.245 206 Y HN 0.527 nan 8.280 nan 0.000 0.461 207 T N 2.234 116.763 114.554 -0.041 0.000 2.888 207 T HA 0.060 4.410 4.350 0.000 0.000 0.301 207 T C 0.062 174.922 174.700 0.266 0.000 1.001 207 T CA -0.455 61.707 62.100 0.104 0.000 1.147 207 T CB 0.126 69.039 68.868 0.076 0.000 0.931 207 T HN 0.404 nan 8.240 nan 0.000 0.541 208 K N 3.971 124.615 120.400 0.406 0.000 2.127 208 K HA 0.211 4.531 4.320 0.000 0.000 0.261 208 K C 1.089 177.960 176.600 0.450 0.000 1.129 208 K CA -0.306 56.293 56.287 0.520 0.000 0.993 208 K CB -0.319 32.431 32.500 0.416 0.000 1.410 208 K HN 0.393 nan 8.250 nan 0.000 0.380 209 V N 3.173 123.334 119.914 0.410 0.000 2.453 209 V HA -0.390 3.730 4.120 0.000 0.000 0.252 209 V C 2.316 178.585 176.094 0.293 0.000 1.068 209 V CA 1.984 64.512 62.300 0.380 0.000 1.070 209 V CB -1.141 30.829 31.823 0.246 0.000 0.664 209 V HN 1.018 nan 8.190 nan 0.000 0.461 210 c N 0.402 119.101 118.600 0.166 0.000 2.410 210 c HA -0.099 4.471 4.570 0.000 0.000 0.281 210 c C 2.274 176.381 174.090 0.029 0.000 1.318 210 c CA 0.731 57.105 56.329 0.076 0.000 1.776 210 c CB -1.668 40.853 42.510 0.018 0.000 1.942 210 c HN 0.579 nan 8.230 nan 0.000 0.508 211 N N 0.121 118.797 118.700 -0.041 0.000 2.494 211 N HA 0.034 4.774 4.740 0.000 0.000 0.182 211 N C 0.722 175.973 175.510 -0.430 0.000 1.076 211 N CA 0.994 53.871 53.050 -0.289 0.000 0.908 211 N CB -0.375 37.807 38.487 -0.507 0.000 0.967 211 N HN 0.775 nan 8.380 nan 0.000 0.449 212 Y N -1.246 119.136 120.300 0.137 0.000 2.481 212 Y HA 0.256 4.806 4.550 -0.000 0.000 0.247 212 Y C 1.808 177.867 175.900 0.265 0.000 1.151 212 Y CA -0.291 57.957 58.100 0.247 0.000 1.238 212 Y CB 0.172 38.812 38.460 0.299 0.000 1.179 212 Y HN -0.207 nan 8.280 nan 0.000 0.524 213 V N -0.715 119.345 119.914 0.244 0.000 2.332 213 V HA -0.315 3.805 4.120 0.000 0.000 0.248 213 V C 2.139 178.304 176.094 0.118 0.000 1.055 213 V CA 2.450 64.842 62.300 0.153 0.000 1.038 213 V CB -0.716 31.156 31.823 0.081 0.000 0.651 213 V HN 0.365 nan 8.190 nan 0.000 0.450 214 S N -1.399 114.377 115.700 0.127 0.000 2.356 214 S HA -0.254 4.216 4.470 0.000 0.000 0.223 214 S C 1.508 176.187 174.600 0.132 0.000 1.032 214 S CA 1.847 60.105 58.200 0.097 0.000 1.005 214 S CB -0.484 62.771 63.200 0.091 0.000 0.867 214 S HN 0.804 nan 8.310 nan 0.000 0.449 215 W N 2.373 123.708 121.300 0.059 0.000 2.358 215 W HA -0.062 4.598 4.660 0.000 0.000 0.303 215 W C 1.651 178.171 176.519 0.002 0.000 1.208 215 W CA 0.983 58.363 57.345 0.058 0.000 1.274 215 W CB -0.533 29.034 29.460 0.178 0.000 1.138 215 W HN 0.190 nan 8.180 nan 0.000 0.515 216 I N 0.935 121.453 120.570 -0.086 0.000 2.127 216 I HA -0.366 3.804 4.170 0.000 0.000 0.241 216 I C 2.518 178.373 176.117 -0.438 0.000 1.075 216 I CA 1.883 62.934 61.300 -0.416 0.000 1.334 216 I CB -0.719 37.220 38.000 -0.102 0.000 1.040 216 I HN -0.067 nan 8.210 nan 0.000 0.405 217 K N 0.221 120.481 120.400 -0.234 0.000 2.063 217 K HA -0.241 4.079 4.320 0.000 0.000 0.208 217 K C 2.224 178.674 176.600 -0.250 0.000 1.048 217 K CA 1.516 57.672 56.287 -0.218 0.000 0.928 217 K CB -0.184 32.250 32.500 -0.110 0.000 0.713 217 K HN 0.211 nan 8.250 nan 0.000 0.442 218 Q N -0.003 119.667 119.800 -0.218 0.000 2.119 218 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 218 Q C 2.040 177.867 176.000 -0.289 0.000 0.972 218 Q CA 1.672 57.361 55.803 -0.190 0.000 0.847 218 Q CB -0.334 28.342 28.738 -0.103 0.000 0.903 218 Q HN 0.246 nan 8.270 nan 0.000 0.433 219 T N 1.177 115.438 114.554 -0.489 0.000 2.737 219 T HA -0.096 4.254 4.350 0.000 0.000 0.265 219 T C 1.801 176.142 174.700 -0.599 0.000 1.038 219 T CA 1.435 63.188 62.100 -0.578 0.000 1.144 219 T CB -0.334 67.944 68.868 -0.984 0.000 0.866 219 T HN 0.515 nan 8.240 nan 0.000 0.434 220 I N 0.273 120.351 120.570 -0.819 0.000 2.394 220 I HA 0.070 4.240 4.170 0.000 0.000 0.251 220 I C 2.629 178.503 176.117 -0.406 0.000 1.136 220 I CA 1.214 61.886 61.300 -1.047 0.000 1.425 220 I CB -0.619 36.560 38.000 -1.368 0.000 1.079 220 I HN 0.100 nan 8.210 nan 0.000 0.425 221 A N 0.854 123.503 122.820 -0.285 0.000 2.066 221 A HA -0.012 4.308 4.320 0.000 0.000 0.218 221 A C 2.248 179.790 177.584 -0.069 0.000 1.157 221 A CA 1.596 53.556 52.037 -0.129 0.000 0.670 221 A CB -0.507 18.424 19.000 -0.114 0.000 0.804 221 A HN 0.510 nan 8.150 nan 0.000 0.453 222 S N -0.038 115.606 115.700 -0.093 0.000 2.540 222 S HA 0.183 4.653 4.470 0.000 0.000 0.218 222 S C 0.416 175.026 174.600 0.016 0.000 0.977 222 S CA -0.474 57.704 58.200 -0.037 0.000 0.918 222 S CB -0.059 63.109 63.200 -0.053 0.000 0.806 222 S HN 0.580 nan 8.310 nan 0.000 0.496 223 N N 0.000 118.741 118.700 0.068 0.000 1.763 223 N HA 0.000 4.740 4.740 0.000 0.000 0.220 223 N CA 0.000 53.173 53.050 0.206 0.000 0.885 223 N CB 0.000 38.670 38.487 0.306 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667