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 4eng_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADGRSTRYWN ccKPScGWAK KAPVNQPVFS cNANFQRITD FDAKSGcEPG DATA SEQUENCE GVAYScADQT PWAVNDDFAL GFAATSIAGS NEAGWccAcY ELTFTSGPVA DATA SEQUENCE GKKMVVQSTS TGGDLGSNHF DLNIPGGGVG IFDGcTPQFG GLPGQRYGGI DATA SEQUENCE SSRNEcDRFP DALKPGcYWR FDWFKNADNP SFSFRQVQcP AELVARTGcR DATA SEQUENCE RNDDGNFPAV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.402 177.584 -0.303 0.000 1.274 1 A CA 0.000 51.750 52.037 -0.478 0.000 0.836 1 A CB 0.000 18.593 19.000 -0.679 0.000 0.831 2 D N -0.173 120.168 120.400 -0.099 0.000 2.185 2 D HA 0.620 5.198 4.640 -0.103 0.000 0.247 2 D C 0.076 176.379 176.300 0.006 0.000 1.027 2 D CA 0.385 54.352 54.000 -0.056 0.000 0.861 2 D CB 2.051 42.797 40.800 -0.090 0.000 1.202 2 D HN 0.979 nan 8.370 nan 0.000 0.453 3 G N 0.203 108.754 108.800 -0.414 0.000 2.725 3 G HA2 0.644 4.542 3.960 -0.103 0.000 0.288 3 G HA3 0.644 4.542 3.960 -0.103 0.000 0.288 3 G C -1.070 173.260 174.900 -0.951 0.000 1.399 3 G CA -0.912 43.788 45.100 -0.667 0.000 0.859 3 G HN 0.476 nan 8.290 nan 0.000 0.479 4 R N -1.204 119.023 120.500 -0.454 0.000 2.740 4 R HA 0.795 5.073 4.340 -0.103 0.000 0.282 4 R C -0.488 175.902 176.300 0.149 0.000 0.969 4 R CA -0.509 55.465 56.100 -0.209 0.000 0.918 4 R CB 2.029 32.205 30.300 -0.208 0.000 1.175 4 R HN 0.719 nan 8.270 nan 0.000 0.464 5 S N 0.606 116.486 115.700 0.299 0.000 2.600 5 S HA 0.726 5.134 4.470 -0.103 0.000 0.300 5 S C -0.336 174.444 174.600 0.300 0.000 1.087 5 S CA -0.340 58.135 58.200 0.458 0.000 0.965 5 S CB 2.004 65.583 63.200 0.632 0.000 1.089 5 S HN 0.896 nan 8.310 nan 0.000 0.496 6 T N -1.322 113.470 114.554 0.396 0.000 2.716 6 T HA 0.817 5.105 4.350 -0.103 0.000 0.286 6 T C -0.865 174.056 174.700 0.368 0.000 1.052 6 T CA -1.247 61.075 62.100 0.370 0.000 1.024 6 T CB 1.167 70.297 68.868 0.437 0.000 1.349 6 T HN 1.076 nan 8.240 nan 0.000 0.525 7 R N -0.252 120.452 120.500 0.340 0.000 2.744 7 R HA 0.788 5.066 4.340 -0.103 0.000 0.279 7 R C -1.750 174.776 176.300 0.376 0.000 0.977 7 R CA -1.052 55.242 56.100 0.324 0.000 0.906 7 R CB 1.551 32.014 30.300 0.271 0.000 1.197 7 R HN 0.941 nan 8.270 nan 0.000 0.463 8 Y N -0.414 120.007 120.300 0.202 0.000 2.656 8 Y HA 0.667 5.141 4.550 -0.127 0.000 0.334 8 Y C -2.276 173.815 175.900 0.317 0.000 1.179 8 Y CA -1.534 56.681 58.100 0.191 0.000 1.050 8 Y CB 2.090 40.610 38.460 0.099 0.000 1.308 8 Y HN 0.807 nan 8.280 nan 0.000 0.456 9 W N 5.810 127.045 121.300 -0.110 0.000 3.261 9 W HA 0.221 4.852 4.660 -0.048 0.000 0.321 9 W C -1.327 175.254 176.519 0.103 0.000 1.076 9 W CA -0.542 56.681 57.345 -0.203 0.000 1.261 9 W CB 1.880 31.297 29.460 -0.072 0.000 1.166 9 W HN 0.885 nan 8.180 nan 0.000 0.395 10 N N 2.358 120.999 118.700 -0.098 0.000 2.184 10 N HA 0.069 4.747 4.740 -0.103 0.000 0.206 10 N C 0.790 176.276 175.510 -0.039 0.000 1.151 10 N CA 0.443 53.528 53.050 0.059 0.000 0.878 10 N CB -0.343 38.247 38.487 0.172 0.000 1.014 10 N HN 0.301 nan 8.380 nan 0.000 0.512 11 c N -0.673 117.752 118.600 -0.293 0.000 4.784 11 c HA -0.228 4.280 4.570 -0.103 0.000 0.261 11 c C 0.595 174.686 174.090 0.002 0.000 1.492 11 c CA -0.267 56.032 56.329 -0.051 0.000 1.622 11 c CB -3.020 39.608 42.510 0.198 0.000 1.855 11 c HN 0.687 nan 8.230 nan 0.000 0.662 12 c N 1.339 119.884 118.600 -0.092 0.000 2.656 12 c HA 0.375 4.884 4.570 -0.103 0.000 0.391 12 c C 1.022 175.028 174.090 -0.140 0.000 1.300 12 c CA -0.232 56.020 56.329 -0.128 0.000 2.302 12 c CB 0.404 42.799 42.510 -0.192 0.000 2.655 12 c HN 0.639 nan 8.230 nan 0.000 0.656 13 K N 3.146 123.443 120.400 -0.172 0.000 2.484 13 K HA 0.071 4.330 4.320 -0.103 0.000 0.280 13 K C -2.042 174.504 176.600 -0.091 0.000 1.013 13 K CA -0.436 55.756 56.287 -0.158 0.000 1.029 13 K CB 0.218 32.586 32.500 -0.220 0.000 0.902 13 K HN 0.426 nan 8.250 nan 0.000 0.481 14 P HA 0.005 nan 4.420 nan 0.000 0.271 14 P C -0.174 177.166 177.300 0.067 0.000 1.218 14 P CA -0.246 62.849 63.100 -0.010 0.000 0.780 14 P CB 1.232 32.925 31.700 -0.011 0.000 0.901 15 S N 0.488 116.268 115.700 0.134 0.000 2.423 15 S HA -0.103 4.305 4.470 -0.103 0.000 0.231 15 S C 1.386 176.146 174.600 0.266 0.000 1.014 15 S CA 0.833 59.190 58.200 0.262 0.000 0.965 15 S CB -1.131 62.173 63.200 0.174 0.000 0.785 15 S HN 0.538 nan 8.310 nan 0.000 0.495 16 c N 2.326 121.016 118.600 0.150 0.000 2.573 16 c HA 0.362 4.870 4.570 -0.103 0.000 0.273 16 c C 2.363 176.466 174.090 0.022 0.000 1.346 16 c CA -0.411 55.976 56.329 0.097 0.000 1.702 16 c CB -1.801 40.761 42.510 0.087 0.000 1.751 16 c HN 0.725 nan 8.230 nan 0.000 0.583 17 G N -0.820 107.970 108.800 -0.018 0.000 2.920 17 G HA2 0.063 3.961 3.960 -0.103 0.000 0.208 17 G HA3 0.063 3.961 3.960 -0.103 0.000 0.208 17 G C 0.079 174.808 174.900 -0.285 0.000 1.159 17 G CA -0.111 44.894 45.100 -0.158 0.000 0.784 17 G HN 0.593 nan 8.290 nan 0.000 0.535 18 W N -0.044 121.242 121.300 -0.022 0.000 2.512 18 W HA 0.700 5.344 4.660 -0.027 0.000 0.335 18 W C 0.421 176.888 176.519 -0.087 0.000 1.088 18 W CA -1.107 56.222 57.345 -0.027 0.000 1.236 18 W CB 1.208 30.647 29.460 -0.035 0.000 1.307 18 W HN 0.093 nan 8.180 nan 0.000 0.567 19 A N 2.116 125.026 122.820 0.150 0.000 2.366 19 A HA 0.369 4.627 4.320 -0.103 0.000 0.249 19 A C 0.779 178.391 177.584 0.046 0.000 1.084 19 A CA 0.122 52.167 52.037 0.013 0.000 0.794 19 A CB 0.145 19.152 19.000 0.012 0.000 1.034 19 A HN 0.908 nan 8.150 nan 0.000 0.491 20 K N -1.077 119.316 120.400 -0.012 0.000 3.553 20 K HA -0.146 4.112 4.320 -0.103 0.000 0.303 20 K C 0.976 177.556 176.600 -0.033 0.000 1.327 20 K CA 1.283 57.557 56.287 -0.021 0.000 0.983 20 K CB -0.840 31.653 32.500 -0.012 0.000 1.275 20 K HN 0.654 nan 8.250 nan 0.000 0.453 21 K N -0.018 120.367 120.400 -0.024 0.000 2.116 21 K HA 0.126 4.384 4.320 -0.103 0.000 0.203 21 K C 0.893 177.441 176.600 -0.087 0.000 1.052 21 K CA 1.382 57.641 56.287 -0.047 0.000 0.952 21 K CB 0.389 32.889 32.500 -0.001 0.000 0.729 21 K HN 0.374 nan 8.250 nan 0.000 0.446 22 A N 0.947 123.722 122.820 -0.075 0.000 2.599 22 A HA 0.484 4.742 4.320 -0.103 0.000 0.290 22 A C -2.781 174.766 177.584 -0.063 0.000 1.101 22 A CA -1.074 50.916 52.037 -0.079 0.000 0.674 22 A CB 1.142 20.096 19.000 -0.077 0.000 1.277 22 A HN -0.130 nan 8.150 nan 0.000 0.419 23 P HA 0.392 nan 4.420 nan 0.000 0.252 23 P C -0.438 176.840 177.300 -0.036 0.000 1.727 23 P CA 0.118 63.195 63.100 -0.037 0.000 1.134 23 P CB -0.199 31.488 31.700 -0.022 0.000 1.876 24 V N 0.139 120.019 119.914 -0.057 0.000 3.126 24 V HA 0.505 4.563 4.120 -0.103 0.000 0.314 24 V C 1.271 177.315 176.094 -0.083 0.000 1.138 24 V CA -0.978 61.282 62.300 -0.067 0.000 1.034 24 V CB 2.003 33.771 31.823 -0.092 0.000 1.075 24 V HN 0.197 nan 8.190 nan 0.000 0.442 25 N N 0.793 119.444 118.700 -0.082 0.000 2.188 25 N HA -0.082 4.596 4.740 -0.103 0.000 0.184 25 N C 0.332 175.757 175.510 -0.143 0.000 1.018 25 N CA 1.462 54.461 53.050 -0.084 0.000 0.858 25 N CB -0.228 38.225 38.487 -0.056 0.000 0.989 25 N HN 1.065 nan 8.380 nan 0.000 0.426 26 Q N -2.461 117.204 119.800 -0.224 0.000 2.594 26 Q HA 0.572 4.850 4.340 -0.103 0.000 0.278 26 Q C -3.372 172.319 176.000 -0.515 0.000 0.961 26 Q CA -1.709 53.845 55.803 -0.415 0.000 0.844 26 Q CB 1.700 30.195 28.738 -0.405 0.000 1.475 26 Q HN -0.144 nan 8.270 nan 0.000 0.389 27 P HA 0.052 nan 4.420 nan 0.000 0.271 27 P C -0.502 176.534 177.300 -0.441 0.000 1.244 27 P CA -0.452 62.305 63.100 -0.573 0.000 0.793 27 P CB 0.428 31.760 31.700 -0.612 0.000 0.984 28 V N 1.861 121.649 119.914 -0.209 0.000 2.673 28 V HA -0.054 4.005 4.120 -0.103 0.000 0.303 28 V C 0.554 176.647 176.094 -0.002 0.000 1.046 28 V CA 0.458 62.686 62.300 -0.121 0.000 1.126 28 V CB -1.032 30.769 31.823 -0.036 0.000 0.934 28 V HN 0.296 nan 8.190 nan 0.000 0.487 29 F N 3.044 123.078 119.950 0.140 0.000 2.563 29 F HA 0.190 4.636 4.527 -0.136 0.000 0.363 29 F C 1.098 176.902 175.800 0.006 0.000 1.123 29 F CA 0.628 58.701 58.000 0.122 0.000 1.307 29 F CB 0.381 39.410 39.000 0.048 0.000 1.115 29 F HN 0.470 nan 8.300 nan 0.000 0.592 30 S N 1.149 116.948 115.700 0.165 0.000 2.718 30 S HA 0.710 5.118 4.470 -0.103 0.000 0.300 30 S C -0.680 173.935 174.600 0.025 0.000 1.117 30 S CA -0.623 57.593 58.200 0.027 0.000 1.002 30 S CB 1.676 64.813 63.200 -0.104 0.000 1.092 30 S HN 0.665 nan 8.310 nan 0.000 0.542 31 c N 1.852 120.471 118.600 0.033 0.000 2.913 31 c HA 0.615 5.123 4.570 -0.103 0.000 0.322 31 c C 0.282 174.406 174.090 0.057 0.000 1.292 31 c CA -1.022 55.330 56.329 0.038 0.000 1.649 31 c CB 1.310 43.879 42.510 0.098 0.000 2.139 31 c HN 1.063 nan 8.230 nan 0.000 0.475 32 N N 0.965 119.681 118.700 0.026 0.000 2.366 32 N HA 0.322 5.000 4.740 -0.103 0.000 0.277 32 N C 0.669 176.187 175.510 0.014 0.000 1.275 32 N CA 0.121 53.203 53.050 0.052 0.000 0.964 32 N CB 0.094 38.577 38.487 -0.006 0.000 1.167 32 N HN 0.697 nan 8.380 nan 0.000 0.568 33 A N -0.876 121.904 122.820 -0.066 0.000 2.121 33 A HA -0.102 4.156 4.320 -0.103 0.000 0.218 33 A C 0.854 178.119 177.584 -0.533 0.000 1.154 33 A CA 0.789 52.557 52.037 -0.449 0.000 0.679 33 A CB -0.710 18.072 19.000 -0.364 0.000 0.795 33 A HN 0.701 nan 8.150 nan 0.000 0.458 34 N N -0.859 117.649 118.700 -0.321 0.000 2.295 34 N HA 0.213 4.891 4.740 -0.103 0.000 0.221 34 N C -0.686 174.776 175.510 -0.080 0.000 1.129 34 N CA -0.069 52.840 53.050 -0.236 0.000 0.836 34 N CB -0.032 38.415 38.487 -0.066 0.000 1.040 34 N HN 0.299 nan 8.380 nan 0.000 0.494 35 F N -0.091 119.857 119.950 -0.002 0.000 3.018 35 F HA -0.251 4.208 4.527 -0.114 0.000 0.287 35 F C 0.124 175.911 175.800 -0.023 0.000 0.813 35 F CA 0.413 58.415 58.000 0.004 0.000 1.209 35 F CB -2.484 36.503 39.000 -0.022 0.000 1.321 35 F HN 0.116 nan 8.300 nan 0.000 0.477 36 Q N -0.052 119.788 119.800 0.067 0.000 2.293 36 Q HA 0.477 4.755 4.340 -0.103 0.000 0.261 36 Q C 0.445 176.421 176.000 -0.041 0.000 0.960 36 Q CA -1.071 54.735 55.803 0.005 0.000 0.882 36 Q CB 1.722 30.449 28.738 -0.018 0.000 1.275 36 Q HN 0.256 nan 8.270 nan 0.000 0.445 37 R N 3.033 123.473 120.500 -0.100 0.000 2.538 37 R HA 0.126 4.405 4.340 -0.103 0.000 0.282 37 R C -0.413 175.782 176.300 -0.174 0.000 1.009 37 R CA 0.233 56.222 56.100 -0.186 0.000 1.063 37 R CB 0.127 30.201 30.300 -0.377 0.000 0.945 37 R HN 0.659 nan 8.270 nan 0.000 0.414 38 I N 0.655 121.134 120.570 -0.152 0.000 2.910 38 I HA 0.450 4.558 4.170 -0.103 0.000 0.310 38 I C 0.434 176.420 176.117 -0.219 0.000 1.043 38 I CA -0.852 60.351 61.300 -0.162 0.000 1.053 38 I CB 2.537 40.453 38.000 -0.140 0.000 1.242 38 I HN 0.670 nan 8.210 nan 0.000 0.452 39 T N -2.551 111.847 114.554 -0.261 0.000 3.044 39 T HA 0.127 4.415 4.350 -0.103 0.000 0.260 39 T C 0.250 174.575 174.700 -0.625 0.000 1.019 39 T CA -0.084 61.756 62.100 -0.433 0.000 0.921 39 T CB -0.492 68.251 68.868 -0.208 0.000 1.053 39 T HN 0.679 nan 8.240 nan 0.000 0.533 40 D N 1.102 121.258 120.400 -0.406 0.000 2.374 40 D HA 0.192 4.770 4.640 -0.103 0.000 0.240 40 D C 0.059 176.151 176.300 -0.346 0.000 1.229 40 D CA -1.226 52.597 54.000 -0.295 0.000 0.895 40 D CB -0.101 40.603 40.800 -0.159 0.000 1.046 40 D HN 0.157 nan 8.370 nan 0.000 0.498 41 F N 1.234 121.130 119.950 -0.090 0.000 2.604 41 F HA 0.022 4.472 4.527 -0.128 0.000 0.298 41 F C 1.872 177.529 175.800 -0.238 0.000 1.131 41 F CA 0.351 58.247 58.000 -0.174 0.000 1.457 41 F CB 0.146 39.077 39.000 -0.115 0.000 1.095 41 F HN 0.371 nan 8.300 nan 0.000 0.574 42 D N 0.249 120.661 120.400 0.019 0.000 2.339 42 D HA 0.162 4.740 4.640 -0.103 0.000 0.217 42 D C 0.901 177.200 176.300 -0.002 0.000 1.050 42 D CA 0.181 54.230 54.000 0.082 0.000 0.856 42 D CB 0.130 41.013 40.800 0.137 0.000 0.922 42 D HN 0.092 nan 8.370 nan 0.000 0.518 43 A N 1.351 124.078 122.820 -0.156 0.000 2.488 43 A HA 0.119 4.377 4.320 -0.103 0.000 0.249 43 A C 0.211 177.697 177.584 -0.162 0.000 1.083 43 A CA -0.261 51.692 52.037 -0.141 0.000 0.768 43 A CB 0.234 19.129 19.000 -0.175 0.000 1.017 43 A HN -0.087 nan 8.150 nan 0.000 0.496 44 K N 2.185 122.572 120.400 -0.022 0.000 2.484 44 K HA 0.203 4.462 4.320 -0.103 0.000 0.280 44 K C 0.587 177.144 176.600 -0.072 0.000 1.013 44 K CA 0.363 56.681 56.287 0.052 0.000 1.029 44 K CB 0.239 32.750 32.500 0.017 0.000 0.902 44 K HN 0.541 nan 8.250 nan 0.000 0.481 45 S N 1.827 117.525 115.700 -0.005 0.000 2.562 45 S HA 0.157 4.565 4.470 -0.103 0.000 0.281 45 S C 1.528 175.952 174.600 -0.295 0.000 1.333 45 S CA -0.227 57.874 58.200 -0.164 0.000 1.052 45 S CB 0.486 63.647 63.200 -0.066 0.000 0.884 45 S HN 0.726 nan 8.310 nan 0.000 0.506 46 G N 2.676 111.124 108.800 -0.586 0.000 2.559 46 G HA2 -0.129 3.770 3.960 -0.103 0.000 0.216 46 G HA3 -0.129 3.770 3.960 -0.103 0.000 0.216 46 G C 1.205 175.941 174.900 -0.273 0.000 1.126 46 G CA 0.531 45.195 45.100 -0.727 0.000 0.778 46 G HN 0.800 nan 8.290 nan 0.000 0.543 47 c N 0.608 119.073 118.600 -0.226 0.000 2.562 47 c HA 0.213 4.721 4.570 -0.103 0.000 0.266 47 c C 0.697 174.736 174.090 -0.084 0.000 1.382 47 c CA -0.472 55.775 56.329 -0.136 0.000 1.742 47 c CB -0.677 41.663 42.510 -0.284 0.000 1.812 47 c HN 0.310 nan 8.230 nan 0.000 0.559 48 E N 1.612 121.755 120.200 -0.095 0.000 2.202 48 E HA 0.318 4.606 4.350 -0.103 0.000 0.272 48 E C -2.515 174.066 176.600 -0.032 0.000 0.951 48 E CA -2.280 54.094 56.400 -0.044 0.000 0.813 48 E CB 0.519 30.191 29.700 -0.046 0.000 1.151 48 E HN 0.091 nan 8.360 nan 0.000 0.398 49 P HA 0.048 nan 4.420 nan 0.000 0.267 49 P C 0.660 177.954 177.300 -0.010 0.000 1.205 49 P CA 0.450 63.548 63.100 -0.002 0.000 0.765 49 P CB 0.328 32.032 31.700 0.006 0.000 0.828 50 G N 2.023 110.818 108.800 -0.008 0.000 2.153 50 G HA2 -0.156 3.742 3.960 -0.103 0.000 0.252 50 G HA3 -0.156 3.742 3.960 -0.103 0.000 0.252 50 G C 0.513 175.396 174.900 -0.029 0.000 0.994 50 G CA -0.125 44.969 45.100 -0.011 0.000 0.698 50 G HN 0.908 nan 8.290 nan 0.000 0.521 51 G N -1.404 107.360 108.800 -0.059 0.000 2.476 51 G HA2 0.650 4.548 3.960 -0.103 0.000 0.286 51 G HA3 0.650 4.548 3.960 -0.103 0.000 0.286 51 G C 0.990 175.791 174.900 -0.164 0.000 1.177 51 G CA 0.427 45.455 45.100 -0.120 0.000 0.870 51 G HN 1.372 nan 8.290 nan 0.000 0.528 52 V N -2.283 117.512 119.914 -0.199 0.000 3.398 52 V HA 0.657 4.715 4.120 -0.103 0.000 0.298 52 V C 0.843 176.791 176.094 -0.244 0.000 1.496 52 V CA 0.397 62.613 62.300 -0.140 0.000 1.044 52 V CB -0.155 31.636 31.823 -0.055 0.000 0.880 52 V HN 0.971 nan 8.190 nan 0.000 0.443 53 A N 0.332 122.893 122.820 -0.431 0.000 2.271 53 A HA 0.867 5.126 4.320 -0.103 0.000 0.317 53 A C -1.108 176.162 177.584 -0.524 0.000 1.245 53 A CA -0.382 51.444 52.037 -0.352 0.000 0.857 53 A CB 0.533 19.353 19.000 -0.300 0.000 1.175 53 A HN 0.431 nan 8.150 nan 0.000 0.512 54 Y N 0.636 120.880 120.300 -0.093 0.000 2.630 54 Y HA 0.566 5.050 4.550 -0.110 0.000 0.337 54 Y C 1.023 176.900 175.900 -0.038 0.000 1.051 54 Y CA -0.631 57.425 58.100 -0.072 0.000 1.121 54 Y CB 1.708 40.130 38.460 -0.063 0.000 1.299 54 Y HN 0.586 nan 8.280 nan 0.000 0.498 55 S N 0.659 116.444 115.700 0.142 0.000 2.533 55 S HA 0.142 4.550 4.470 -0.103 0.000 0.282 55 S C -0.363 174.411 174.600 0.291 0.000 1.304 55 S CA -0.655 57.585 58.200 0.067 0.000 1.063 55 S CB -0.351 62.687 63.200 -0.270 0.000 0.881 55 S HN 0.655 nan 8.310 nan 0.000 0.493 56 c N 4.510 123.245 118.600 0.225 0.000 2.652 56 c HA 0.415 4.923 4.570 -0.103 0.000 0.412 56 c C 1.963 176.273 174.090 0.367 0.000 1.294 56 c CA -0.099 56.395 56.329 0.276 0.000 2.127 56 c CB -0.107 42.480 42.510 0.128 0.000 2.691 56 c HN 1.038 nan 8.230 nan 0.000 0.615 57 A N 1.830 124.833 122.820 0.305 0.000 2.119 57 A HA -0.080 4.178 4.320 -0.103 0.000 0.217 57 A C 1.710 179.257 177.584 -0.062 0.000 1.153 57 A CA 1.546 53.596 52.037 0.021 0.000 0.692 57 A CB -0.336 18.399 19.000 -0.441 0.000 0.799 57 A HN 0.953 nan 8.150 nan 0.000 0.458 58 D N -0.403 119.983 120.400 -0.024 0.000 2.349 58 D HA -0.062 4.516 4.640 -0.103 0.000 0.224 58 D C 0.613 176.893 176.300 -0.032 0.000 1.029 58 D CA 0.291 54.260 54.000 -0.051 0.000 0.879 58 D CB -0.543 40.217 40.800 -0.066 0.000 0.906 58 D HN 0.494 nan 8.370 nan 0.000 0.528 59 Q N 0.743 120.493 119.800 -0.084 0.000 3.207 59 Q HA 0.245 4.523 4.340 -0.103 0.000 0.335 59 Q C -0.401 175.626 176.000 0.046 0.000 1.374 59 Q CA -0.137 55.381 55.803 -0.476 0.000 1.023 59 Q CB 0.175 28.565 28.738 -0.581 0.000 1.576 59 Q HN 0.316 nan 8.270 nan 0.000 0.515 60 T N -2.853 111.849 114.554 0.248 0.000 2.896 60 T HA 0.619 4.907 4.350 -0.103 0.000 0.297 60 T C -2.889 171.910 174.700 0.165 0.000 1.108 60 T CA -2.320 59.871 62.100 0.153 0.000 1.004 60 T CB 2.118 70.926 68.868 -0.100 0.000 1.159 60 T HN -0.067 nan 8.240 nan 0.000 0.499 61 P HA 0.490 nan 4.420 nan 0.000 0.276 61 P C -1.234 175.750 177.300 -0.527 0.000 1.244 61 P CA -0.309 62.352 63.100 -0.730 0.000 0.801 61 P CB 0.520 31.083 31.700 -1.895 0.000 1.006 62 W N -0.272 120.587 121.300 -0.734 0.000 3.118 62 W HA 0.745 5.338 4.660 -0.111 0.000 0.328 62 W C -1.773 174.575 176.519 -0.285 0.000 1.239 62 W CA -1.313 55.814 57.345 -0.364 0.000 1.176 62 W CB 0.695 30.047 29.460 -0.178 0.000 1.433 62 W HN 0.472 nan 8.180 nan 0.000 0.562 63 A N 1.866 124.768 122.820 0.137 0.000 2.328 63 A HA 0.557 4.816 4.320 -0.103 0.000 0.284 63 A C 0.028 177.649 177.584 0.061 0.000 1.160 63 A CA -0.447 51.555 52.037 -0.059 0.000 0.818 63 A CB 1.297 20.432 19.000 0.226 0.000 1.087 63 A HN 0.931 nan 8.150 nan 0.000 0.504 64 V N 2.259 122.145 119.914 -0.047 0.000 2.685 64 V HA 0.069 4.127 4.120 -0.103 0.000 0.244 64 V C 0.701 176.939 176.094 0.239 0.000 1.054 64 V CA 1.879 64.272 62.300 0.154 0.000 1.076 64 V CB -0.803 31.151 31.823 0.220 0.000 0.725 64 V HN 1.087 nan 8.190 nan 0.000 0.467 65 N N -2.787 116.090 118.700 0.295 0.000 3.277 65 N HA 0.170 4.848 4.740 -0.103 0.000 0.278 65 N C -0.206 175.574 175.510 0.449 0.000 1.544 65 N CA -0.438 52.800 53.050 0.312 0.000 0.869 65 N CB 0.104 38.745 38.487 0.255 0.000 1.584 65 N HN -0.266 nan 8.380 nan 0.000 0.564 66 D N -0.846 119.750 120.400 0.328 0.000 2.263 66 D HA -0.065 4.514 4.640 -0.103 0.000 0.208 66 D C -0.181 176.277 176.300 0.264 0.000 0.971 66 D CA 1.167 55.323 54.000 0.260 0.000 0.867 66 D CB -0.066 40.785 40.800 0.086 0.000 0.929 66 D HN 0.481 nan 8.370 nan 0.000 0.492 67 D N -1.170 119.454 120.400 0.373 0.000 2.398 67 D HA 0.045 4.623 4.640 -0.103 0.000 0.210 67 D C -0.213 176.507 176.300 0.700 0.000 1.094 67 D CA -0.107 54.120 54.000 0.380 0.000 0.839 67 D CB 0.757 41.703 40.800 0.243 0.000 0.963 67 D HN 0.080 nan 8.370 nan 0.000 0.506 68 F N 1.255 121.543 119.950 0.563 0.000 2.574 68 F HA 0.565 5.032 4.527 -0.100 0.000 0.313 68 F C -1.455 174.335 175.800 -0.018 0.000 1.130 68 F CA -1.137 57.053 58.000 0.317 0.000 0.936 68 F CB 1.508 40.591 39.000 0.138 0.000 1.219 68 F HN -0.169 nan 8.300 nan 0.000 0.445 69 A N 5.788 127.962 122.820 -1.077 0.000 2.479 69 A HA 0.913 5.171 4.320 -0.103 0.000 0.296 69 A C -2.003 174.743 177.584 -1.398 0.000 1.121 69 A CA -0.765 50.484 52.037 -1.313 0.000 0.743 69 A CB 1.663 19.714 19.000 -1.581 0.000 1.323 69 A HN 0.768 nan 8.150 nan 0.000 0.415 70 L N 0.271 120.656 121.223 -1.397 0.000 2.354 70 L HA 0.839 5.117 4.340 -0.103 0.000 0.269 70 L C 0.593 176.693 176.870 -1.283 0.000 1.005 70 L CA -0.185 53.829 54.840 -1.377 0.000 0.819 70 L CB 2.416 43.445 42.059 -1.716 0.000 1.311 70 L HN 1.095 nan 8.230 nan 0.000 0.423 71 G N 0.706 108.878 108.800 -1.046 0.000 2.428 71 G HA2 0.574 4.472 3.960 -0.103 0.000 0.305 71 G HA3 0.574 4.472 3.960 -0.103 0.000 0.305 71 G C -2.057 172.240 174.900 -1.006 0.000 1.260 71 G CA -0.446 44.121 45.100 -0.888 0.000 0.853 71 G HN 0.224 nan 8.290 nan 0.000 0.480 72 F N -0.160 119.696 119.950 -0.155 0.000 2.603 72 F HA 0.891 5.378 4.527 -0.067 0.000 0.317 72 F C 0.484 176.286 175.800 0.003 0.000 1.066 72 F CA -0.164 57.815 58.000 -0.034 0.000 0.941 72 F CB 2.638 41.654 39.000 0.027 0.000 1.291 72 F HN 0.903 nan 8.300 nan 0.000 0.472 73 A N 0.544 123.496 122.820 0.221 0.000 2.612 73 A HA 0.857 5.115 4.320 -0.103 0.000 0.293 73 A C -1.830 175.793 177.584 0.064 0.000 1.075 73 A CA -0.638 51.493 52.037 0.157 0.000 0.680 73 A CB 1.024 20.081 19.000 0.094 0.000 1.279 73 A HN 1.165 nan 8.150 nan 0.000 0.411 74 A N 0.925 123.761 122.820 0.027 0.000 2.274 74 A HA 0.758 5.016 4.320 -0.103 0.000 0.309 74 A C 0.335 177.652 177.584 -0.446 0.000 1.226 74 A CA 0.348 52.277 52.037 -0.180 0.000 0.853 74 A CB -0.103 18.717 19.000 -0.300 0.000 1.146 74 A HN 1.918 nan 8.150 nan 0.000 0.518 75 T N -0.787 113.337 114.554 -0.717 0.000 2.908 75 T HA 0.725 5.014 4.350 -0.103 0.000 0.290 75 T C -0.362 173.525 174.700 -1.354 0.000 1.034 75 T CA -0.619 60.781 62.100 -1.166 0.000 1.010 75 T CB 1.723 69.647 68.868 -1.574 0.000 1.068 75 T HN 0.889 nan 8.240 nan 0.000 0.481 76 S N 1.565 116.621 115.700 -1.073 0.000 2.779 76 S HA 0.600 5.008 4.470 -0.103 0.000 0.293 76 S C -0.997 173.279 174.600 -0.541 0.000 1.150 76 S CA -0.829 56.825 58.200 -0.911 0.000 1.057 76 S CB -0.132 62.847 63.200 -0.370 0.000 1.021 76 S HN 0.683 nan 8.310 nan 0.000 0.485 77 I N 3.943 124.260 120.570 -0.422 0.000 2.378 77 I HA 0.496 4.605 4.170 -0.103 0.000 0.291 77 I C 0.664 176.910 176.117 0.216 0.000 0.992 77 I CA -0.914 60.397 61.300 0.018 0.000 1.154 77 I CB 1.720 39.788 38.000 0.115 0.000 1.315 77 I HN 0.741 nan 8.210 nan 0.000 0.448 78 A N 4.473 127.406 122.820 0.187 0.000 2.546 78 A HA 0.407 4.666 4.320 -0.103 0.000 0.243 78 A C 1.293 178.985 177.584 0.181 0.000 1.063 78 A CA 0.739 52.877 52.037 0.169 0.000 0.757 78 A CB -0.422 18.661 19.000 0.138 0.000 0.991 78 A HN 1.304 nan 8.150 nan 0.000 0.503 79 G N 1.020 109.914 108.800 0.156 0.000 2.148 79 G HA2 -0.168 3.730 3.960 -0.103 0.000 0.254 79 G HA3 -0.168 3.730 3.960 -0.103 0.000 0.254 79 G C 0.493 175.483 174.900 0.149 0.000 0.981 79 G CA 0.955 46.134 45.100 0.131 0.000 0.670 79 G HN 1.594 nan 8.290 nan 0.000 0.528 80 S N -0.469 115.362 115.700 0.218 0.000 2.921 80 S HA 0.840 5.248 4.470 -0.103 0.000 0.315 80 S C -0.210 174.433 174.600 0.071 0.000 1.087 80 S CA 0.552 58.869 58.200 0.196 0.000 0.877 80 S CB 1.308 64.725 63.200 0.361 0.000 1.340 80 S HN 1.413 nan 8.310 nan 0.000 0.622 81 N N -0.542 117.962 118.700 -0.326 0.000 3.261 81 N HA 0.253 4.931 4.740 -0.103 0.000 0.248 81 N C -0.215 174.321 175.510 -1.624 0.000 1.498 81 N CA -0.634 51.906 53.050 -0.850 0.000 0.884 81 N CB -0.139 38.117 38.487 -0.385 0.000 1.428 81 N HN 0.495 nan 8.380 nan 0.000 0.517 82 E N -0.317 119.013 120.200 -1.449 0.000 2.118 82 E HA -0.207 4.081 4.350 -0.103 0.000 0.195 82 E C 1.489 177.663 176.600 -0.709 0.000 0.992 82 E CA 1.825 57.479 56.400 -1.244 0.000 0.804 82 E CB -0.268 29.130 29.700 -0.504 0.000 0.741 82 E HN 0.634 nan 8.360 nan 0.000 0.458 83 A N 0.920 123.468 122.820 -0.453 0.000 2.019 83 A HA -0.085 4.173 4.320 -0.103 0.000 0.219 83 A C 2.318 179.784 177.584 -0.197 0.000 1.164 83 A CA 1.648 53.535 52.037 -0.250 0.000 0.644 83 A CB -0.598 18.300 19.000 -0.170 0.000 0.805 83 A HN 0.350 nan 8.150 nan 0.000 0.449 84 G N -1.471 107.180 108.800 -0.249 0.000 2.539 84 G HA2 0.040 3.938 3.960 -0.103 0.000 0.215 84 G HA3 0.040 3.938 3.960 -0.103 0.000 0.215 84 G C 1.208 176.152 174.900 0.073 0.000 1.141 84 G CA 0.874 45.940 45.100 -0.057 0.000 0.806 84 G HN 0.874 nan 8.290 nan 0.000 0.533 85 W N -0.496 120.843 121.300 0.065 0.000 2.915 85 W HA 0.508 5.099 4.660 -0.115 0.000 0.276 85 W C 0.281 176.835 176.519 0.060 0.000 1.215 85 W CA -1.809 55.599 57.345 0.106 0.000 1.514 85 W CB -0.751 28.762 29.460 0.088 0.000 1.017 85 W HN -0.130 nan 8.180 nan 0.000 0.598 86 c N 2.837 121.523 118.600 0.144 0.000 2.590 86 c HA 0.059 4.567 4.570 -0.103 0.000 0.411 86 c C 1.624 175.784 174.090 0.116 0.000 1.420 86 c CA 0.974 57.410 56.329 0.178 0.000 1.643 86 c CB -1.514 41.016 42.510 0.032 0.000 2.528 86 c HN 0.738 nan 8.230 nan 0.000 0.606 87 c N 1.954 120.632 118.600 0.129 0.000 4.784 87 c HA -0.191 4.318 4.570 -0.103 0.000 0.261 87 c C 1.193 175.297 174.090 0.024 0.000 1.492 87 c CA 0.469 56.842 56.329 0.073 0.000 1.622 87 c CB -2.739 39.785 42.510 0.024 0.000 1.855 87 c HN 1.178 nan 8.230 nan 0.000 0.662 88 A N -0.895 121.931 122.820 0.010 0.000 2.351 88 A HA 0.556 4.814 4.320 -0.103 0.000 0.257 88 A C 0.258 177.652 177.584 -0.317 0.000 1.087 88 A CA 0.524 52.440 52.037 -0.202 0.000 0.798 88 A CB 0.306 19.154 19.000 -0.253 0.000 1.033 88 A HN 0.878 nan 8.150 nan 0.000 0.488 89 c N 0.172 118.484 118.600 -0.480 0.000 2.493 89 c HA 0.772 5.281 4.570 -0.103 0.000 0.326 89 c C -1.011 172.735 174.090 -0.574 0.000 1.200 89 c CA -0.375 55.742 56.329 -0.354 0.000 1.739 89 c CB 0.152 42.558 42.510 -0.173 0.000 2.300 89 c HN 0.734 nan 8.230 nan 0.000 0.500 90 Y N 0.428 120.748 120.300 0.033 0.000 2.492 90 Y HA 0.457 4.942 4.550 -0.107 0.000 0.346 90 Y C -0.020 175.881 175.900 0.001 0.000 0.997 90 Y CA -0.622 57.529 58.100 0.084 0.000 1.025 90 Y CB 1.086 39.682 38.460 0.226 0.000 1.263 90 Y HN 0.617 nan 8.280 nan 0.000 0.454 91 E N 4.517 124.816 120.200 0.164 0.000 2.109 91 E HA 0.462 4.750 4.350 -0.103 0.000 0.278 91 E C -1.620 174.991 176.600 0.018 0.000 0.954 91 E CA -0.428 56.015 56.400 0.072 0.000 0.779 91 E CB 0.689 30.445 29.700 0.094 0.000 1.093 91 E HN 0.676 nan 8.360 nan 0.000 0.401 92 L N 3.528 124.650 121.223 -0.168 0.000 2.295 92 L HA 0.427 4.705 4.340 -0.103 0.000 0.285 92 L C -0.066 176.610 176.870 -0.323 0.000 1.035 92 L CA -0.825 53.790 54.840 -0.374 0.000 0.806 92 L CB 1.741 43.212 42.059 -0.981 0.000 1.214 92 L HN 0.434 nan 8.230 nan 0.000 0.426 93 T N 2.569 117.019 114.554 -0.173 0.000 2.788 93 T HA 0.464 4.753 4.350 -0.103 0.000 0.296 93 T C -0.220 174.440 174.700 -0.067 0.000 1.009 93 T CA -0.353 61.704 62.100 -0.072 0.000 0.949 93 T CB 0.243 69.134 68.868 0.038 0.000 0.946 93 T HN 0.089 nan 8.240 nan 0.000 0.453 94 F N 2.593 122.663 119.950 0.200 0.000 2.529 94 F HA 0.235 4.699 4.527 -0.106 0.000 0.365 94 F C 2.052 177.924 175.800 0.120 0.000 1.102 94 F CA -0.230 57.889 58.000 0.198 0.000 1.271 94 F CB 0.736 39.833 39.000 0.161 0.000 1.120 94 F HN 0.582 nan 8.300 nan 0.000 0.579 95 T N -2.697 112.033 114.554 0.292 0.000 3.044 95 T HA 0.276 4.564 4.350 -0.103 0.000 0.260 95 T C 0.242 175.005 174.700 0.105 0.000 1.019 95 T CA 0.333 62.522 62.100 0.148 0.000 0.921 95 T CB -0.220 68.700 68.868 0.087 0.000 1.053 95 T HN 0.534 nan 8.240 nan 0.000 0.533 96 S N -0.548 115.226 115.700 0.123 0.000 2.685 96 S HA 0.784 5.192 4.470 -0.103 0.000 0.282 96 S C 0.326 174.914 174.600 -0.021 0.000 1.159 96 S CA -0.236 57.987 58.200 0.039 0.000 0.833 96 S CB 1.314 64.530 63.200 0.028 0.000 1.151 96 S HN 1.483 nan 8.310 nan 0.000 0.485 97 G N 1.309 110.065 108.800 -0.073 0.000 2.750 97 G HA2 -0.102 3.796 3.960 -0.103 0.000 0.228 97 G HA3 -0.102 3.796 3.960 -0.103 0.000 0.228 97 G C -1.862 172.930 174.900 -0.179 0.000 1.367 97 G CA -0.148 44.861 45.100 -0.153 0.000 0.871 97 G HN 0.793 nan 8.290 nan 0.000 0.560 98 P HA 0.023 nan 4.420 nan 0.000 0.230 98 P C 1.540 178.659 177.300 -0.302 0.000 1.158 98 P CA 1.947 64.896 63.100 -0.252 0.000 0.769 98 P CB -0.256 31.280 31.700 -0.273 0.000 0.807 99 V N -4.152 115.541 119.914 -0.368 0.000 3.444 99 V HA 0.515 4.573 4.120 -0.103 0.000 0.308 99 V C 0.971 177.006 176.094 -0.098 0.000 1.371 99 V CA -0.680 61.404 62.300 -0.361 0.000 1.141 99 V CB -1.336 30.122 31.823 -0.609 0.000 1.037 99 V HN 0.004 nan 8.190 nan 0.000 0.433 100 A N 1.098 123.889 122.820 -0.049 0.000 2.567 100 A HA 0.462 4.720 4.320 -0.103 0.000 0.240 100 A C 1.721 179.343 177.584 0.064 0.000 1.053 100 A CA 1.034 53.107 52.037 0.059 0.000 0.755 100 A CB -0.727 18.286 19.000 0.022 0.000 0.978 100 A HN 1.943 nan 8.150 nan 0.000 0.507 101 G N 1.911 110.787 108.800 0.125 0.000 2.268 101 G HA2 -0.237 3.661 3.960 -0.103 0.000 0.240 101 G HA3 -0.237 3.661 3.960 -0.103 0.000 0.240 101 G C 0.471 175.461 174.900 0.151 0.000 1.010 101 G CA 0.657 45.821 45.100 0.106 0.000 0.618 101 G HN 0.860 nan 8.290 nan 0.000 0.516 102 K N 0.812 121.332 120.400 0.200 0.000 2.168 102 K HA 0.568 4.827 4.320 -0.103 0.000 0.258 102 K C 0.304 177.173 176.600 0.448 0.000 1.010 102 K CA 0.068 56.534 56.287 0.299 0.000 0.929 102 K CB 0.559 33.150 32.500 0.151 0.000 0.998 102 K HN 0.250 nan 8.250 nan 0.000 0.479 103 K N 1.427 122.134 120.400 0.512 0.000 2.395 103 K HA 0.506 4.764 4.320 -0.103 0.000 0.247 103 K C -0.799 176.021 176.600 0.367 0.000 0.973 103 K CA -0.834 55.678 56.287 0.375 0.000 0.828 103 K CB 2.155 34.876 32.500 0.368 0.000 1.272 103 K HN 0.509 nan 8.250 nan 0.000 0.439 104 M N 0.964 120.610 119.600 0.076 0.000 2.371 104 M HA 0.332 4.751 4.480 -0.103 0.000 0.287 104 M C -1.941 174.224 176.300 -0.225 0.000 1.149 104 M CA -0.831 54.343 55.300 -0.211 0.000 0.929 104 M CB 2.070 34.637 32.600 -0.055 0.000 1.683 104 M HN 0.340 nan 8.290 nan 0.000 0.470 105 V N 5.081 124.785 119.914 -0.349 0.000 2.370 105 V HA 0.622 4.680 4.120 -0.103 0.000 0.279 105 V C -0.253 175.648 176.094 -0.322 0.000 1.029 105 V CA -0.571 61.614 62.300 -0.192 0.000 0.870 105 V CB 1.330 33.129 31.823 -0.041 0.000 0.984 105 V HN 0.710 nan 8.190 nan 0.000 0.451 106 V N 2.810 122.604 119.914 -0.199 0.000 2.815 106 V HA 0.690 4.749 4.120 -0.103 0.000 0.314 106 V C -0.534 175.489 176.094 -0.118 0.000 1.064 106 V CA -0.802 61.358 62.300 -0.234 0.000 0.952 106 V CB 1.777 33.544 31.823 -0.093 0.000 1.020 106 V HN 0.876 nan 8.190 nan 0.000 0.439 107 Q N 1.728 121.418 119.800 -0.183 0.000 2.293 107 Q HA 0.499 4.777 4.340 -0.103 0.000 0.261 107 Q C -0.255 175.848 176.000 0.171 0.000 0.960 107 Q CA -0.368 55.450 55.803 0.025 0.000 0.882 107 Q CB 1.807 30.609 28.738 0.107 0.000 1.275 107 Q HN 1.098 nan 8.270 nan 0.000 0.445 108 S N 2.082 117.893 115.700 0.186 0.000 2.455 108 S HA 0.140 4.548 4.470 -0.103 0.000 0.278 108 S C 0.592 175.303 174.600 0.185 0.000 1.216 108 S CA 0.181 58.473 58.200 0.152 0.000 1.055 108 S CB 0.404 63.710 63.200 0.177 0.000 0.939 108 S HN 0.765 nan 8.310 nan 0.000 0.494 109 T N 0.890 115.545 114.554 0.169 0.000 3.040 109 T HA 0.422 4.711 4.350 -0.103 0.000 0.266 109 T C 0.411 175.185 174.700 0.124 0.000 1.005 109 T CA 0.277 62.465 62.100 0.148 0.000 0.906 109 T CB -0.325 68.617 68.868 0.123 0.000 1.082 109 T HN 0.871 nan 8.240 nan 0.000 0.531 110 S N -0.772 114.996 115.700 0.114 0.000 2.655 110 S HA 0.651 5.059 4.470 -0.103 0.000 0.273 110 S C -0.877 173.742 174.600 0.032 0.000 1.177 110 S CA -0.225 58.039 58.200 0.108 0.000 0.918 110 S CB 1.327 64.563 63.200 0.061 0.000 1.217 110 S HN 0.426 nan 8.310 nan 0.000 0.492 111 T N -1.603 112.955 114.554 0.007 0.000 2.671 111 T HA 0.793 5.081 4.350 -0.103 0.000 0.300 111 T C -0.876 173.757 174.700 -0.113 0.000 1.238 111 T CA 0.003 62.049 62.100 -0.089 0.000 1.020 111 T CB 1.034 69.993 68.868 0.151 0.000 1.503 111 T HN 1.951 nan 8.240 nan 0.000 0.497 112 G N -1.011 107.713 108.800 -0.126 0.000 2.704 112 G HA2 0.532 4.431 3.960 -0.103 0.000 0.293 112 G HA3 0.532 4.431 3.960 -0.103 0.000 0.293 112 G C 0.705 175.582 174.900 -0.038 0.000 1.421 112 G CA 0.157 45.206 45.100 -0.084 0.000 0.870 112 G HN 1.029 nan 8.290 nan 0.000 0.492 113 G N -0.177 108.628 108.800 0.009 0.000 2.534 113 G HA2 -0.002 3.896 3.960 -0.103 0.000 0.217 113 G HA3 -0.002 3.896 3.960 -0.103 0.000 0.217 113 G C 0.927 175.825 174.900 -0.005 0.000 1.128 113 G CA 1.469 46.577 45.100 0.014 0.000 0.784 113 G HN 0.678 nan 8.290 nan 0.000 0.542 114 D N -0.028 120.359 120.400 -0.022 0.000 2.339 114 D HA 0.066 4.644 4.640 -0.103 0.000 0.217 114 D C 0.957 177.243 176.300 -0.024 0.000 1.050 114 D CA -0.285 53.712 54.000 -0.005 0.000 0.856 114 D CB -0.238 40.581 40.800 0.032 0.000 0.922 114 D HN 0.207 nan 8.370 nan 0.000 0.518 115 L N 0.827 121.983 121.223 -0.112 0.000 2.397 115 L HA 0.456 4.734 4.340 -0.103 0.000 0.271 115 L C 1.400 178.280 176.870 0.017 0.000 1.148 115 L CA -0.555 54.154 54.840 -0.218 0.000 0.825 115 L CB 1.238 43.047 42.059 -0.417 0.000 1.117 115 L HN 0.016 nan 8.230 nan 0.000 0.456 116 G N 1.065 110.023 108.800 0.264 0.000 2.509 116 G HA2 0.143 4.041 3.960 -0.103 0.000 0.269 116 G HA3 0.143 4.041 3.960 -0.103 0.000 0.269 116 G C -0.300 174.677 174.900 0.129 0.000 1.416 116 G CA -0.414 44.793 45.100 0.179 0.000 1.052 116 G HN 0.506 nan 8.290 nan 0.000 0.542 117 S N 0.030 115.790 115.700 0.099 0.000 2.510 117 S HA 0.183 4.592 4.470 -0.103 0.000 0.279 117 S C 0.376 175.037 174.600 0.102 0.000 1.284 117 S CA -0.249 58.003 58.200 0.087 0.000 1.059 117 S CB -0.318 62.925 63.200 0.073 0.000 0.901 117 S HN 0.505 nan 8.310 nan 0.000 0.491 118 N N 3.071 121.836 118.700 0.109 0.000 2.696 118 N HA -0.220 4.458 4.740 -0.103 0.000 0.256 118 N C -0.730 174.897 175.510 0.194 0.000 1.031 118 N CA 1.029 54.172 53.050 0.156 0.000 0.730 118 N CB -1.753 36.882 38.487 0.247 0.000 0.894 118 N HN 0.863 nan 8.380 nan 0.000 0.544 119 H N -0.412 118.680 119.070 0.036 0.000 2.539 119 H HA 0.418 4.914 4.556 -0.099 0.000 0.332 119 H C -0.823 174.556 175.328 0.085 0.000 1.031 119 H CA -0.801 55.305 56.048 0.096 0.000 1.206 119 H CB 0.517 30.284 29.762 0.009 0.000 1.446 119 H HN -0.051 nan 8.280 nan 0.000 0.496 120 F N 3.418 123.560 119.950 0.320 0.000 2.388 120 F HA 0.136 4.604 4.527 -0.098 0.000 0.358 120 F C 0.025 175.968 175.800 0.238 0.000 1.122 120 F CA -0.960 57.104 58.000 0.106 0.000 1.056 120 F CB 1.318 40.288 39.000 -0.050 0.000 1.155 120 F HN 0.582 nan 8.300 nan 0.000 0.461 121 D N 4.826 125.339 120.400 0.190 0.000 2.456 121 D HA 0.278 4.856 4.640 -0.103 0.000 0.219 121 D C -0.390 176.121 176.300 0.351 0.000 1.126 121 D CA -0.165 53.981 54.000 0.243 0.000 0.890 121 D CB 0.437 41.221 40.800 -0.026 0.000 1.025 121 D HN 0.362 nan 8.370 nan 0.000 0.511 122 L N 3.059 124.482 121.223 0.332 0.000 2.455 122 L HA 0.170 4.448 4.340 -0.103 0.000 0.272 122 L C 0.616 177.601 176.870 0.192 0.000 1.174 122 L CA -0.486 54.489 54.840 0.225 0.000 0.869 122 L CB 0.153 42.283 42.059 0.118 0.000 1.130 122 L HN 0.201 nan 8.230 nan 0.000 0.474 123 N N 4.820 123.591 118.700 0.118 0.000 2.423 123 N HA 0.289 4.968 4.740 -0.103 0.000 0.275 123 N C -0.731 174.820 175.510 0.068 0.000 1.283 123 N CA 0.554 53.621 53.050 0.029 0.000 0.932 123 N CB 0.105 38.711 38.487 0.197 0.000 1.185 123 N HN 0.407 nan 8.380 nan 0.000 0.483 124 I N 3.530 124.166 120.570 0.110 0.000 2.531 124 I HA 0.245 4.353 4.170 -0.103 0.000 0.283 124 I C -2.437 173.743 176.117 0.105 0.000 1.083 124 I CA -2.180 59.164 61.300 0.074 0.000 1.071 124 I CB 2.510 40.576 38.000 0.110 0.000 1.210 124 I HN 0.159 nan 8.210 nan 0.000 0.450 125 P HA 0.064 nan 4.420 nan 0.000 0.261 125 P C 0.925 178.361 177.300 0.227 0.000 1.183 125 P CA 0.887 63.866 63.100 -0.202 0.000 0.761 125 P CB 0.528 31.935 31.700 -0.487 0.000 0.785 126 G N 2.752 111.805 108.800 0.421 0.000 2.176 126 G HA2 -0.226 3.672 3.960 -0.103 0.000 0.253 126 G HA3 -0.226 3.672 3.960 -0.103 0.000 0.253 126 G C 1.043 176.133 174.900 0.316 0.000 0.979 126 G CA 0.058 45.449 45.100 0.486 0.000 0.641 126 G HN 0.751 nan 8.290 nan 0.000 0.530 127 G N -0.246 108.720 108.800 0.277 0.000 2.880 127 G HA2 0.594 4.492 3.960 -0.103 0.000 0.209 127 G HA3 0.594 4.492 3.960 -0.103 0.000 0.209 127 G C 0.991 176.037 174.900 0.243 0.000 1.157 127 G CA 1.284 46.530 45.100 0.243 0.000 0.779 127 G HN 1.994 nan 8.290 nan 0.000 0.539 128 G N -1.045 107.900 108.800 0.242 0.000 2.957 128 G HA2 0.174 4.072 3.960 -0.103 0.000 0.636 128 G HA3 0.174 4.072 3.960 -0.103 0.000 0.636 128 G C 0.518 175.504 174.900 0.143 0.000 1.401 128 G CA 0.009 45.206 45.100 0.163 0.000 0.941 128 G HN 0.981 nan 8.290 nan 0.000 0.610 129 V N 1.384 121.342 119.914 0.074 0.000 2.453 129 V HA 0.463 4.521 4.120 -0.103 0.000 0.247 129 V C 2.380 178.438 176.094 -0.059 0.000 1.048 129 V CA 2.348 64.690 62.300 0.070 0.000 1.049 129 V CB -1.062 30.799 31.823 0.063 0.000 0.672 129 V HN 2.968 nan 8.190 nan 0.000 0.457 130 G N 0.718 109.305 108.800 -0.354 0.000 2.514 130 G HA2 -0.328 3.570 3.960 -0.103 0.000 0.265 130 G HA3 -0.328 3.570 3.960 -0.103 0.000 0.265 130 G C 0.551 175.213 174.900 -0.396 0.000 1.150 130 G CA 0.337 44.999 45.100 -0.730 0.000 0.959 130 G HN 0.497 nan 8.290 nan 0.000 0.556 131 I N 0.334 120.760 120.570 -0.240 0.000 2.142 131 I HA 0.069 4.177 4.170 -0.103 0.000 0.240 131 I C 1.193 177.104 176.117 -0.345 0.000 1.078 131 I CA 1.308 62.428 61.300 -0.300 0.000 1.343 131 I CB -0.273 37.424 38.000 -0.505 0.000 1.046 131 I HN 0.169 nan 8.210 nan 0.000 0.405 132 F N 0.450 120.378 119.950 -0.037 0.000 2.422 132 F HA 0.292 4.777 4.527 -0.070 0.000 0.333 132 F C 0.102 175.888 175.800 -0.022 0.000 1.095 132 F CA -0.935 57.051 58.000 -0.023 0.000 1.038 132 F CB 0.733 39.719 39.000 -0.023 0.000 1.156 132 F HN -0.164 nan 8.300 nan 0.000 0.483 133 D N 1.538 122.040 120.400 0.170 0.000 2.472 133 D HA 0.286 4.865 4.640 -0.103 0.000 0.234 133 D C 0.765 177.104 176.300 0.066 0.000 1.088 133 D CA -0.326 53.725 54.000 0.086 0.000 0.882 133 D CB 1.145 41.968 40.800 0.039 0.000 1.037 133 D HN 0.658 nan 8.370 nan 0.000 0.520 134 G N 1.564 110.402 108.800 0.063 0.000 2.838 134 G HA2 -0.077 3.821 3.960 -0.103 0.000 0.210 134 G HA3 -0.077 3.821 3.960 -0.103 0.000 0.210 134 G C 1.417 176.296 174.900 -0.034 0.000 1.153 134 G CA 0.131 45.270 45.100 0.065 0.000 0.778 134 G HN 0.601 nan 8.290 nan 0.000 0.539 135 c N 0.355 118.866 118.600 -0.149 0.000 2.464 135 c HA 0.066 4.574 4.570 -0.103 0.000 0.278 135 c C 3.054 176.736 174.090 -0.679 0.000 1.375 135 c CA 1.114 57.110 56.329 -0.555 0.000 1.761 135 c CB -0.702 41.637 42.510 -0.286 0.000 1.944 135 c HN 0.394 nan 8.230 nan 0.000 0.509 136 T N 2.460 116.833 114.554 -0.302 0.000 2.643 136 T HA -0.106 4.182 4.350 -0.103 0.000 0.264 136 T C -0.225 174.348 174.700 -0.212 0.000 1.045 136 T CA 2.052 64.024 62.100 -0.214 0.000 1.155 136 T CB -1.386 67.427 68.868 -0.092 0.000 0.863 136 T HN 0.410 nan 8.240 nan 0.000 0.420 137 P HA -0.109 nan 4.420 nan 0.000 0.215 137 P C 1.597 178.791 177.300 -0.176 0.000 1.153 137 P CA 1.296 64.349 63.100 -0.079 0.000 0.853 137 P CB -0.098 31.625 31.700 0.038 0.000 0.788 138 Q N -0.652 118.924 119.800 -0.374 0.000 2.020 138 Q HA -0.144 4.134 4.340 -0.103 0.000 0.202 138 Q C 0.950 176.712 176.000 -0.397 0.000 0.982 138 Q CA 1.668 57.061 55.803 -0.683 0.000 0.838 138 Q CB -0.065 28.092 28.738 -0.969 0.000 0.899 138 Q HN 0.371 nan 8.270 nan 0.000 0.423 139 F N -4.923 114.905 119.950 -0.204 0.000 2.944 139 F HA 0.568 5.024 4.527 -0.118 0.000 0.332 139 F C 0.541 176.292 175.800 -0.081 0.000 1.215 139 F CA -0.007 57.907 58.000 -0.143 0.000 1.079 139 F CB 0.534 39.461 39.000 -0.121 0.000 1.272 139 F HN 0.095 nan 8.300 nan 0.000 0.509 140 G N -0.288 108.446 108.800 -0.111 0.000 2.218 140 G HA2 0.314 4.212 3.960 -0.103 0.000 0.216 140 G HA3 0.314 4.212 3.960 -0.103 0.000 0.216 140 G C 0.791 175.660 174.900 -0.052 0.000 0.994 140 G CA 0.047 45.133 45.100 -0.023 0.000 0.637 140 G HN 1.825 nan 8.290 nan 0.000 0.505 141 G N -1.351 107.340 108.800 -0.181 0.000 2.650 141 G HA2 0.360 4.258 3.960 -0.103 0.000 0.686 141 G HA3 0.360 4.258 3.960 -0.103 0.000 0.686 141 G C -1.067 173.869 174.900 0.060 0.000 1.205 141 G CA -0.126 44.907 45.100 -0.113 0.000 0.781 141 G HN 1.325 nan 8.290 nan 0.000 0.648 142 L N 2.628 123.866 121.223 0.026 0.000 2.334 142 L HA 0.785 5.064 4.340 -0.103 0.000 0.276 142 L C -1.234 175.630 176.870 -0.011 0.000 1.014 142 L CA -1.854 52.951 54.840 -0.058 0.000 0.815 142 L CB 1.188 43.210 42.059 -0.062 0.000 1.268 142 L HN 0.673 nan 8.230 nan 0.000 0.428 143 P HA 0.557 nan 4.420 nan 0.000 0.273 143 P C -0.280 177.107 177.300 0.146 0.000 1.250 143 P CA -0.095 63.062 63.100 0.094 0.000 0.793 143 P CB 0.571 32.356 31.700 0.141 0.000 1.011 144 G N -0.497 108.388 108.800 0.141 0.000 2.541 144 G HA2 -0.079 3.820 3.960 -0.103 0.000 0.686 144 G HA3 -0.079 3.820 3.960 -0.103 0.000 0.686 144 G C -1.121 173.857 174.900 0.130 0.000 1.286 144 G CA -0.883 44.310 45.100 0.154 0.000 0.894 144 G HN 0.654 nan 8.290 nan 0.000 0.575 145 Q N -0.295 119.588 119.800 0.138 0.000 2.394 145 Q HA 0.353 4.631 4.340 -0.103 0.000 0.248 145 Q C 1.786 177.865 176.000 0.132 0.000 0.992 145 Q CA -0.407 55.477 55.803 0.135 0.000 0.888 145 Q CB 1.057 29.887 28.738 0.152 0.000 1.257 145 Q HN 0.577 nan 8.270 nan 0.000 0.462 146 R N 0.798 121.377 120.500 0.132 0.000 2.083 146 R HA -0.140 4.138 4.340 -0.103 0.000 0.237 146 R C -0.097 176.174 176.300 -0.047 0.000 1.137 146 R CA 1.479 57.615 56.100 0.059 0.000 0.951 146 R CB 0.127 30.498 30.300 0.119 0.000 0.851 146 R HN 0.494 nan 8.270 nan 0.000 0.434 147 Y N -0.927 119.434 120.300 0.103 0.000 2.369 147 Y HA 0.332 4.825 4.550 -0.097 0.000 0.337 147 Y C 0.971 176.947 175.900 0.127 0.000 0.961 147 Y CA 0.213 58.382 58.100 0.115 0.000 1.186 147 Y CB 1.927 40.441 38.460 0.091 0.000 1.139 147 Y HN 0.375 nan 8.280 nan 0.000 0.494 148 G N 1.285 110.227 108.800 0.236 0.000 2.259 148 G HA2 0.007 3.905 3.960 -0.103 0.000 0.217 148 G HA3 0.007 3.905 3.960 -0.103 0.000 0.217 148 G C 0.753 175.771 174.900 0.196 0.000 1.001 148 G CA -0.059 45.167 45.100 0.210 0.000 0.627 148 G HN 1.558 nan 8.290 nan 0.000 0.501 149 G N 0.541 109.456 108.800 0.190 0.000 2.564 149 G HA2 -0.010 3.888 3.960 -0.103 0.000 0.273 149 G HA3 -0.010 3.888 3.960 -0.103 0.000 0.273 149 G C 0.680 175.708 174.900 0.214 0.000 1.242 149 G CA 1.220 46.445 45.100 0.208 0.000 0.951 149 G HN 2.095 nan 8.290 nan 0.000 0.564 150 I N -1.330 119.396 120.570 0.259 0.000 3.138 150 I HA 0.573 4.681 4.170 -0.103 0.000 0.288 150 I C 1.387 177.662 176.117 0.262 0.000 1.148 150 I CA 0.636 62.089 61.300 0.255 0.000 1.315 150 I CB 1.296 39.467 38.000 0.285 0.000 1.426 150 I HN 1.010 nan 8.210 nan 0.000 0.615 151 S N 0.097 115.933 115.700 0.228 0.000 2.649 151 S HA 0.318 4.726 4.470 -0.103 0.000 0.246 151 S C 0.477 175.223 174.600 0.243 0.000 1.057 151 S CA -0.343 57.999 58.200 0.236 0.000 1.051 151 S CB 0.084 63.374 63.200 0.150 0.000 1.018 151 S HN 0.653 nan 8.310 nan 0.000 0.569 152 S N 1.076 116.828 115.700 0.086 0.000 2.542 152 S HA 0.515 4.923 4.470 -0.103 0.000 0.293 152 S C 0.490 174.704 174.600 -0.644 0.000 1.089 152 S CA -0.855 57.248 58.200 -0.160 0.000 0.961 152 S CB 2.262 65.405 63.200 -0.096 0.000 1.062 152 S HN 0.362 nan 8.310 nan 0.000 0.483 153 R N 2.365 122.210 120.500 -1.091 0.000 2.096 153 R HA -0.126 4.152 4.340 -0.103 0.000 0.235 153 R C 1.799 177.830 176.300 -0.448 0.000 1.127 153 R CA 1.927 57.303 56.100 -1.207 0.000 0.968 153 R CB -0.305 29.519 30.300 -0.792 0.000 0.861 153 R HN 0.779 nan 8.270 nan 0.000 0.440 154 N N 0.717 119.258 118.700 -0.264 0.000 2.443 154 N HA -0.191 4.487 4.740 -0.103 0.000 0.184 154 N C 0.695 176.151 175.510 -0.091 0.000 1.037 154 N CA 1.218 54.201 53.050 -0.111 0.000 0.896 154 N CB -0.225 38.218 38.487 -0.073 0.000 0.959 154 N HN 0.455 nan 8.380 nan 0.000 0.442 155 E N 0.039 120.164 120.200 -0.125 0.000 2.338 155 E HA -0.054 4.234 4.350 -0.103 0.000 0.197 155 E C 1.484 178.010 176.600 -0.124 0.000 1.007 155 E CA 0.754 57.131 56.400 -0.040 0.000 0.849 155 E CB -0.150 29.567 29.700 0.028 0.000 0.774 155 E HN 0.450 nan 8.360 nan 0.000 0.506 156 c N 1.386 119.750 118.600 -0.394 0.000 2.432 156 c HA -0.071 4.437 4.570 -0.103 0.000 0.282 156 c C 1.894 175.739 174.090 -0.407 0.000 1.388 156 c CA 0.141 55.977 56.329 -0.822 0.000 1.777 156 c CB -0.673 41.185 42.510 -1.086 0.000 1.882 156 c HN 0.409 nan 8.230 nan 0.000 0.520 157 D N 1.159 121.499 120.400 -0.101 0.000 2.221 157 D HA -0.113 4.465 4.640 -0.103 0.000 0.204 157 D C 2.047 178.381 176.300 0.057 0.000 0.982 157 D CA 0.941 54.965 54.000 0.039 0.000 0.857 157 D CB -0.347 40.491 40.800 0.063 0.000 0.934 157 D HN 0.656 nan 8.370 nan 0.000 0.475 158 R N -0.321 120.246 120.500 0.111 0.000 2.427 158 R HA 0.133 4.411 4.340 -0.103 0.000 0.262 158 R C 0.075 176.492 176.300 0.195 0.000 0.943 158 R CA -0.377 55.801 56.100 0.130 0.000 1.081 158 R CB -0.237 30.136 30.300 0.122 0.000 1.166 158 R HN -0.035 nan 8.270 nan 0.000 0.534 159 F N 3.051 122.922 119.950 -0.131 0.000 2.406 159 F HA 0.326 4.790 4.527 -0.104 0.000 0.327 159 F C -1.621 174.045 175.800 -0.224 0.000 1.153 159 F CA -2.875 55.014 58.000 -0.186 0.000 1.218 159 F CB 0.082 38.928 39.000 -0.256 0.000 1.215 159 F HN -0.123 nan 8.300 nan 0.000 0.570 160 P HA -0.035 nan 4.420 nan 0.000 0.263 160 P C 0.096 177.257 177.300 -0.231 0.000 1.175 160 P CA 0.350 63.285 63.100 -0.275 0.000 0.761 160 P CB 0.547 31.943 31.700 -0.507 0.000 0.794 161 D N 2.636 122.929 120.400 -0.178 0.000 2.133 161 D HA -0.192 4.386 4.640 -0.103 0.000 0.195 161 D C 1.997 178.141 176.300 -0.259 0.000 0.997 161 D CA 2.044 55.947 54.000 -0.163 0.000 0.840 161 D CB -0.599 40.135 40.800 -0.110 0.000 0.947 161 D HN 0.406 nan 8.370 nan 0.000 0.452 162 A N 0.059 122.627 122.820 -0.420 0.000 1.978 162 A HA -0.117 4.141 4.320 -0.103 0.000 0.220 162 A C 2.090 179.326 177.584 -0.580 0.000 1.170 162 A CA 0.963 52.653 52.037 -0.579 0.000 0.636 162 A CB -0.557 17.833 19.000 -1.016 0.000 0.810 162 A HN 0.285 nan 8.150 nan 0.000 0.448 163 L N -1.489 119.397 121.223 -0.562 0.000 2.592 163 L HA 0.040 4.318 4.340 -0.103 0.000 0.227 163 L C 2.112 178.806 176.870 -0.294 0.000 1.127 163 L CA 0.186 54.757 54.840 -0.449 0.000 0.884 163 L CB -0.158 41.666 42.059 -0.391 0.000 1.065 163 L HN 0.327 nan 8.230 nan 0.000 0.457 164 K N 0.769 121.007 120.400 -0.270 0.000 2.002 164 K HA -0.136 4.122 4.320 -0.103 0.000 0.209 164 K C -0.442 175.970 176.600 -0.313 0.000 1.048 164 K CA 1.407 57.475 56.287 -0.366 0.000 0.930 164 K CB -0.979 31.396 32.500 -0.210 0.000 0.714 164 K HN 0.211 nan 8.250 nan 0.000 0.438 165 P HA -0.176 nan 4.420 nan 0.000 0.215 165 P C 1.310 178.642 177.300 0.053 0.000 1.157 165 P CA 1.777 64.915 63.100 0.063 0.000 0.874 165 P CB -0.260 31.446 31.700 0.010 0.000 0.790 166 G N -1.055 107.689 108.800 -0.093 0.000 2.408 166 G HA2 -0.293 3.606 3.960 -0.103 0.000 0.217 166 G HA3 -0.293 3.606 3.960 -0.103 0.000 0.217 166 G C 1.858 176.752 174.900 -0.011 0.000 1.150 166 G CA 0.871 45.917 45.100 -0.089 0.000 0.776 166 G HN 0.322 nan 8.290 nan 0.000 0.542 167 c N -0.191 118.299 118.600 -0.183 0.000 2.436 167 c HA -0.058 4.450 4.570 -0.103 0.000 0.277 167 c C 2.518 176.612 174.090 0.006 0.000 1.241 167 c CA 1.057 57.240 56.329 -0.243 0.000 1.721 167 c CB -1.081 40.956 42.510 -0.790 0.000 2.043 167 c HN 0.535 nan 8.230 nan 0.000 0.472 168 Y N -0.704 119.648 120.300 0.088 0.000 2.224 168 Y HA -0.143 4.347 4.550 -0.100 0.000 0.289 168 Y C 2.260 178.342 175.900 0.304 0.000 1.146 168 Y CA 1.691 59.904 58.100 0.188 0.000 1.182 168 Y CB -1.244 37.271 38.460 0.092 0.000 0.983 168 Y HN 0.671 nan 8.280 nan 0.000 0.524 169 W N 1.617 123.064 121.300 0.246 0.000 2.305 169 W HA -0.311 4.293 4.660 -0.093 0.000 0.308 169 W C 2.734 179.384 176.519 0.218 0.000 1.226 169 W CA 2.704 60.172 57.345 0.205 0.000 1.253 169 W CB -0.340 29.175 29.460 0.093 0.000 1.146 169 W HN 0.012 nan 8.180 nan 0.000 0.507 170 R N -0.660 120.028 120.500 0.313 0.000 2.117 170 R HA -0.226 4.052 4.340 -0.103 0.000 0.243 170 R C 1.885 178.018 176.300 -0.278 0.000 1.143 170 R CA 2.273 58.361 56.100 -0.020 0.000 0.968 170 R CB -0.889 29.327 30.300 -0.140 0.000 0.863 170 R HN 0.312 nan 8.270 nan 0.000 0.444 171 F N -0.054 119.937 119.950 0.069 0.000 2.619 171 F HA 0.130 4.594 4.527 -0.105 0.000 0.293 171 F C 1.681 177.463 175.800 -0.031 0.000 1.119 171 F CA 0.136 58.146 58.000 0.017 0.000 1.445 171 F CB 0.159 39.187 39.000 0.046 0.000 1.119 171 F HN 0.008 nan 8.300 nan 0.000 0.573 172 D N -0.834 119.651 120.400 0.142 0.000 2.454 172 D HA -0.126 4.452 4.640 -0.103 0.000 0.247 172 D C 1.802 178.080 176.300 -0.036 0.000 1.143 172 D CA 0.698 54.741 54.000 0.071 0.000 0.972 172 D CB -1.007 39.876 40.800 0.138 0.000 1.070 172 D HN 0.204 nan 8.370 nan 0.000 0.433 173 W N 0.372 121.486 121.300 -0.310 0.000 2.381 173 W HA -0.140 4.460 4.660 -0.099 0.000 0.301 173 W C 1.913 178.167 176.519 -0.443 0.000 1.205 173 W CA 0.922 58.045 57.345 -0.371 0.000 1.285 173 W CB -0.237 28.953 29.460 -0.451 0.000 1.133 173 W HN -0.092 nan 8.180 nan 0.000 0.521 174 F N 1.456 121.023 119.950 -0.638 0.000 2.661 174 F HA 0.062 4.531 4.527 -0.097 0.000 0.298 174 F C 1.352 176.848 175.800 -0.506 0.000 1.137 174 F CA 1.179 58.777 58.000 -0.669 0.000 1.454 174 F CB -0.431 38.007 39.000 -0.938 0.000 1.103 174 F HN -0.217 nan 8.300 nan 0.000 0.577 175 K N 0.772 120.962 120.400 -0.351 0.000 3.160 175 K HA -0.334 3.925 4.320 -0.103 0.000 0.280 175 K C 0.342 176.755 176.600 -0.312 0.000 1.154 175 K CA 0.823 56.926 56.287 -0.307 0.000 0.822 175 K CB -2.030 30.244 32.500 -0.377 0.000 1.239 175 K HN 0.384 nan 8.250 nan 0.000 0.489 176 N N -2.203 116.287 118.700 -0.349 0.000 2.725 176 N HA -0.236 4.442 4.740 -0.103 0.000 0.249 176 N C -0.345 174.939 175.510 -0.378 0.000 1.103 176 N CA 1.075 53.905 53.050 -0.368 0.000 0.707 176 N CB -1.002 37.367 38.487 -0.197 0.000 1.043 176 N HN 0.584 nan 8.380 nan 0.000 0.553 177 A N 0.123 122.512 122.820 -0.718 0.000 2.565 177 A HA 0.170 4.429 4.320 -0.103 0.000 0.237 177 A C 0.293 177.637 177.584 -0.400 0.000 1.053 177 A CA 0.509 52.103 52.037 -0.738 0.000 0.755 177 A CB 0.207 18.409 19.000 -1.330 0.000 0.980 177 A HN 0.400 nan 8.150 nan 0.000 0.506 178 D N 2.129 122.399 120.400 -0.216 0.000 2.443 178 D HA 0.205 4.783 4.640 -0.103 0.000 0.221 178 D C -0.349 175.946 176.300 -0.009 0.000 1.097 178 D CA 0.087 54.050 54.000 -0.062 0.000 0.865 178 D CB -0.282 40.497 40.800 -0.035 0.000 1.034 178 D HN 0.460 nan 8.370 nan 0.000 0.511 179 N N 2.976 121.726 118.700 0.083 0.000 2.667 179 N HA -0.130 4.548 4.740 -0.103 0.000 0.263 179 N C -2.334 173.246 175.510 0.117 0.000 1.038 179 N CA 0.321 53.456 53.050 0.142 0.000 0.749 179 N CB -0.932 37.620 38.487 0.108 0.000 0.892 179 N HN 0.451 nan 8.380 nan 0.000 0.546 180 P HA 0.132 nan 4.420 nan 0.000 0.271 180 P C 0.151 177.654 177.300 0.339 0.000 1.218 180 P CA -0.018 63.159 63.100 0.128 0.000 0.780 180 P CB 0.836 32.507 31.700 -0.049 0.000 0.901 181 S N 1.230 117.072 115.700 0.237 0.000 2.632 181 S HA 0.701 5.109 4.470 -0.103 0.000 0.267 181 S C -0.042 174.749 174.600 0.318 0.000 1.276 181 S CA -0.154 58.125 58.200 0.132 0.000 0.998 181 S CB -0.196 63.010 63.200 0.010 0.000 0.953 181 S HN 0.523 nan 8.310 nan 0.000 0.547 182 F N -1.744 118.266 119.950 0.101 0.000 2.741 182 F HA 0.716 5.182 4.527 -0.102 0.000 0.313 182 F C -0.633 175.169 175.800 0.003 0.000 1.153 182 F CA -1.090 56.909 58.000 -0.001 0.000 0.931 182 F CB 0.867 39.721 39.000 -0.242 0.000 1.335 182 F HN 0.330 nan 8.300 nan 0.000 0.460 183 S N 0.886 116.713 115.700 0.212 0.000 2.549 183 S HA 0.848 5.256 4.470 -0.103 0.000 0.297 183 S C -1.282 173.519 174.600 0.334 0.000 1.115 183 S CA -0.556 57.737 58.200 0.154 0.000 1.059 183 S CB 1.316 64.549 63.200 0.055 0.000 1.046 183 S HN 0.728 nan 8.310 nan 0.000 0.506 184 F N 0.670 120.669 119.950 0.082 0.000 2.631 184 F HA 0.862 5.330 4.527 -0.099 0.000 0.308 184 F C -0.836 175.022 175.800 0.098 0.000 1.097 184 F CA -1.291 56.745 58.000 0.060 0.000 0.952 184 F CB 1.192 40.184 39.000 -0.014 0.000 1.307 184 F HN 0.597 nan 8.300 nan 0.000 0.450 185 R N 1.503 122.128 120.500 0.209 0.000 2.774 185 R HA 0.531 4.810 4.340 -0.103 0.000 0.272 185 R C -1.640 174.847 176.300 0.311 0.000 1.000 185 R CA -1.072 55.120 56.100 0.154 0.000 0.906 185 R CB 1.952 32.302 30.300 0.082 0.000 1.227 185 R HN 0.875 nan 8.270 nan 0.000 0.468 186 Q N 1.544 121.482 119.800 0.230 0.000 2.293 186 Q HA 0.454 4.733 4.340 -0.103 0.000 0.251 186 Q C -0.585 175.376 176.000 -0.065 0.000 0.930 186 Q CA -0.735 55.033 55.803 -0.058 0.000 0.893 186 Q CB 1.526 30.024 28.738 -0.400 0.000 1.215 186 Q HN 0.571 nan 8.270 nan 0.000 0.425 187 V N 0.388 120.212 119.914 -0.150 0.000 3.102 187 V HA 0.454 4.512 4.120 -0.103 0.000 0.312 187 V C -0.785 175.290 176.094 -0.032 0.000 1.135 187 V CA -1.239 61.060 62.300 -0.001 0.000 1.022 187 V CB 1.619 33.456 31.823 0.024 0.000 1.056 187 V HN 0.925 nan 8.190 nan 0.000 0.436 188 Q N 0.743 120.592 119.800 0.083 0.000 2.311 188 Q HA 0.230 4.508 4.340 -0.103 0.000 0.272 188 Q C -0.456 175.554 176.000 0.016 0.000 1.012 188 Q CA -0.295 55.551 55.803 0.073 0.000 0.891 188 Q CB 0.725 29.520 28.738 0.095 0.000 1.201 188 Q HN 0.951 nan 8.270 nan 0.000 0.391 189 c N 7.222 125.822 118.600 -0.001 0.000 2.648 189 c HA 0.234 4.742 4.570 -0.103 0.000 0.419 189 c C -1.902 172.203 174.090 0.025 0.000 1.352 189 c CA -1.138 55.188 56.329 -0.006 0.000 1.816 189 c CB -0.687 41.823 42.510 0.001 0.000 2.598 189 c HN 0.749 nan 8.230 nan 0.000 0.598 190 P HA 0.107 nan 4.420 nan 0.000 0.267 190 P C 0.361 177.705 177.300 0.073 0.000 1.200 190 P CA 0.291 63.422 63.100 0.053 0.000 0.772 190 P CB 0.498 32.231 31.700 0.055 0.000 0.855 191 A N 2.886 125.757 122.820 0.085 0.000 2.024 191 A HA -0.226 4.033 4.320 -0.103 0.000 0.220 191 A C 1.815 179.480 177.584 0.134 0.000 1.164 191 A CA 1.672 53.767 52.037 0.097 0.000 0.643 191 A CB -0.989 18.062 19.000 0.085 0.000 0.806 191 A HN 0.581 nan 8.150 nan 0.000 0.451 192 E N -0.011 120.291 120.200 0.170 0.000 2.153 192 E HA -0.106 4.182 4.350 -0.103 0.000 0.194 192 E C 1.842 178.640 176.600 0.329 0.000 0.988 192 E CA 1.086 57.642 56.400 0.261 0.000 0.811 192 E CB -0.246 29.686 29.700 0.387 0.000 0.746 192 E HN 0.662 nan 8.360 nan 0.000 0.466 193 L N -0.242 121.127 121.223 0.244 0.000 2.095 193 L HA -0.076 4.202 4.340 -0.103 0.000 0.204 193 L C 2.195 179.247 176.870 0.304 0.000 1.080 193 L CA 0.537 55.536 54.840 0.265 0.000 0.759 193 L CB -0.256 41.807 42.059 0.006 0.000 0.914 193 L HN 0.064 nan 8.230 nan 0.000 0.439 194 V N 0.318 120.349 119.914 0.195 0.000 2.515 194 V HA -0.215 3.843 4.120 -0.103 0.000 0.250 194 V C 2.751 178.955 176.094 0.184 0.000 1.058 194 V CA 1.514 63.913 62.300 0.164 0.000 1.064 194 V CB -0.737 31.149 31.823 0.105 0.000 0.675 194 V HN 0.445 nan 8.190 nan 0.000 0.461 195 A N 0.440 123.371 122.820 0.186 0.000 1.978 195 A HA -0.201 4.057 4.320 -0.103 0.000 0.220 195 A C 2.342 180.055 177.584 0.214 0.000 1.170 195 A CA 1.547 53.691 52.037 0.177 0.000 0.636 195 A CB -0.312 18.768 19.000 0.134 0.000 0.810 195 A HN 0.492 nan 8.150 nan 0.000 0.448 196 R N -0.590 120.063 120.500 0.254 0.000 2.080 196 R HA -0.024 4.254 4.340 -0.103 0.000 0.222 196 R C 2.155 178.623 176.300 0.281 0.000 1.107 196 R CA 1.801 58.038 56.100 0.228 0.000 0.980 196 R CB -1.551 28.887 30.300 0.231 0.000 0.879 196 R HN 0.690 nan 8.270 nan 0.000 0.439 197 T N -2.912 111.796 114.554 0.258 0.000 3.051 197 T HA 0.185 4.473 4.350 -0.103 0.000 0.255 197 T C 1.560 176.253 174.700 -0.011 0.000 1.085 197 T CA 0.825 63.027 62.100 0.171 0.000 1.109 197 T CB 0.232 69.170 68.868 0.117 0.000 0.921 197 T HN 0.396 nan 8.240 nan 0.000 0.488 198 G N 0.462 109.295 108.800 0.056 0.000 2.184 198 G HA2 -0.287 3.611 3.960 -0.103 0.000 0.264 198 G HA3 -0.287 3.611 3.960 -0.103 0.000 0.264 198 G C 0.315 175.116 174.900 -0.164 0.000 0.975 198 G CA 0.100 45.125 45.100 -0.126 0.000 0.642 198 G HN 0.912 nan 8.290 nan 0.000 0.536 199 c N 1.305 119.839 118.600 -0.110 0.000 2.264 199 c HA 0.839 5.347 4.570 -0.103 0.000 0.324 199 c C 0.442 174.515 174.090 -0.028 0.000 1.267 199 c CA -0.850 55.417 56.329 -0.102 0.000 1.618 199 c CB 0.359 42.800 42.510 -0.115 0.000 2.278 199 c HN 0.526 nan 8.230 nan 0.000 0.499 200 R N 4.962 125.443 120.500 -0.032 0.000 2.561 200 R HA 0.510 4.789 4.340 -0.103 0.000 0.297 200 R C -0.372 175.921 176.300 -0.011 0.000 0.969 200 R CA -0.537 55.560 56.100 -0.005 0.000 0.879 200 R CB 1.004 31.309 30.300 0.010 0.000 1.178 200 R HN 0.832 nan 8.270 nan 0.000 0.445 201 R N 2.062 122.563 120.500 0.001 0.000 2.641 201 R HA 0.089 4.367 4.340 -0.103 0.000 0.269 201 R C 0.728 177.042 176.300 0.024 0.000 1.074 201 R CA -0.489 55.616 56.100 0.008 0.000 1.133 201 R CB 0.505 30.817 30.300 0.021 0.000 1.029 201 R HN 0.595 nan 8.270 nan 0.000 0.488 202 N N 1.557 120.269 118.700 0.020 0.000 2.381 202 N HA -0.143 4.535 4.740 -0.103 0.000 0.182 202 N C 0.655 176.193 175.510 0.046 0.000 1.025 202 N CA 1.234 54.298 53.050 0.023 0.000 0.888 202 N CB -0.061 38.433 38.487 0.012 0.000 0.965 202 N HN 0.598 nan 8.380 nan 0.000 0.438 203 D N -0.700 119.748 120.400 0.079 0.000 2.349 203 D HA -0.030 4.548 4.640 -0.103 0.000 0.214 203 D C 0.991 177.423 176.300 0.219 0.000 1.063 203 D CA -0.048 54.030 54.000 0.130 0.000 0.847 203 D CB -0.272 40.636 40.800 0.181 0.000 0.933 203 D HN 0.023 nan 8.370 nan 0.000 0.513 204 D N 0.841 121.343 120.400 0.170 0.000 2.158 204 D HA -0.130 4.448 4.640 -0.103 0.000 0.197 204 D C 2.195 178.624 176.300 0.214 0.000 0.995 204 D CA 1.874 55.991 54.000 0.194 0.000 0.846 204 D CB -0.419 40.433 40.800 0.086 0.000 0.941 204 D HN 0.298 nan 8.370 nan 0.000 0.456 205 G N -0.907 107.961 108.800 0.113 0.000 2.625 205 G HA2 -0.201 3.697 3.960 -0.103 0.000 0.214 205 G HA3 -0.201 3.697 3.960 -0.103 0.000 0.214 205 G C 1.389 176.293 174.900 0.006 0.000 1.132 205 G CA 0.215 45.350 45.100 0.060 0.000 0.782 205 G HN 0.202 nan 8.290 nan 0.000 0.538 206 N N -0.241 118.425 118.700 -0.057 0.000 2.446 206 N HA 0.127 4.805 4.740 -0.103 0.000 0.179 206 N C -0.036 175.173 175.510 -0.501 0.000 1.054 206 N CA 0.082 52.942 53.050 -0.318 0.000 0.905 206 N CB 0.068 38.207 38.487 -0.581 0.000 0.973 206 N HN 0.277 nan 8.380 nan 0.000 0.448 207 F N 0.582 120.533 119.950 0.001 0.000 2.411 207 F HA 0.442 4.909 4.527 -0.100 0.000 0.324 207 F C -1.720 174.081 175.800 0.002 0.000 1.086 207 F CA -2.489 55.512 58.000 0.003 0.000 1.028 207 F CB 0.272 39.268 39.000 -0.007 0.000 1.284 207 F HN -0.237 nan 8.300 nan 0.000 0.501 208 P HA 0.210 nan 4.420 nan 0.000 0.268 208 P C -1.112 176.243 177.300 0.091 0.000 1.205 208 P CA -0.270 62.888 63.100 0.097 0.000 0.771 208 P CB 0.492 32.242 31.700 0.083 0.000 0.858 209 A N 2.953 125.807 122.820 0.057 0.000 2.322 209 A HA 0.395 4.653 4.320 -0.103 0.000 0.269 209 A C 0.300 177.902 177.584 0.030 0.000 1.094 209 A CA -0.415 51.648 52.037 0.045 0.000 0.807 209 A CB 0.286 19.305 19.000 0.032 0.000 1.047 209 A HN 0.457 nan 8.150 nan 0.000 0.487 210 V N 0.000 119.928 119.914 0.023 0.000 2.409 210 V HA 0.000 4.058 4.120 -0.103 0.000 0.244 210 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 210 V CB 0.000 31.830 31.823 0.012 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556