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 1ojy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQDcGLPPDV PNAQPALEGR TSFPEDTVIT YKcEESFVKI PGEKDSVIcL DATA SEQUENCE KGSQWSDIEE FcNRScEVPT RLNSASLKQP YITQNYFPVG TVVEYEcRPG DATA SEQUENCE YRREPSLSPK LTcLQNLKWS TAVEFcKKKS cPNPGEIRNG QIDVPGGILF DATA SEQUENCE GATISFScNT GYKLFGSTSS FcLISGSSVQ WSDPLPEcRE IYcPAPPQID DATA SEQUENCE NGIIQGERDH YGYRQSVTYA cNKGFTMIGE HSIYcTVNND EGEWSGPPPE DATA SEQUENCE cRG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 Q N 0.387 120.154 119.800 -0.056 0.000 2.305 2 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 2 Q C -1.363 174.600 176.000 -0.061 0.000 0.663 2 Q CA 2.145 57.915 55.803 -0.055 0.000 1.389 2 Q CB -0.409 28.305 28.738 -0.039 0.000 1.566 2 Q HN 0.746 nan 8.270 nan 0.000 0.755 3 D N -1.720 118.638 120.400 -0.071 0.000 2.836 3 D HA 0.415 5.055 4.640 -0.000 0.000 0.215 3 D C -1.109 175.144 176.300 -0.077 0.000 1.255 3 D CA -0.193 53.771 54.000 -0.061 0.000 0.822 3 D CB 1.183 41.966 40.800 -0.028 0.000 1.656 3 D HN 0.170 nan 8.370 nan 0.000 0.511 4 c N 1.385 119.926 118.600 -0.098 0.000 2.328 4 c HA 0.969 5.539 4.570 -0.000 0.000 0.378 4 c C 1.332 175.577 174.090 0.259 0.000 1.249 4 c CA -0.261 55.987 56.329 -0.136 0.000 2.204 4 c CB 1.059 43.061 42.510 -0.847 0.000 2.218 4 c HN 0.678 nan 8.230 nan 0.000 0.564 5 G N -0.253 108.775 108.800 0.381 0.000 2.857 5 G HA2 0.569 4.529 3.960 -0.000 0.000 0.217 5 G HA3 0.569 4.529 3.960 -0.000 0.000 0.217 5 G C -0.710 174.615 174.900 0.709 0.000 1.357 5 G CA -0.732 44.656 45.100 0.480 0.000 1.033 5 G HN 0.726 nan 8.290 nan 0.000 0.571 6 L N 2.539 124.027 121.223 0.442 0.000 2.540 6 L HA 0.168 4.508 4.340 -0.000 0.000 0.276 6 L C -1.462 175.368 176.870 -0.066 0.000 1.212 6 L CA -1.154 53.805 54.840 0.198 0.000 0.893 6 L CB 0.297 42.430 42.059 0.123 0.000 1.138 6 L HN 0.318 nan 8.230 nan 0.000 0.491 7 P HA 0.147 nan 4.420 nan 0.000 0.271 7 P C -2.517 174.556 177.300 -0.378 0.000 1.233 7 P CA -1.089 61.336 63.100 -1.125 0.000 0.789 7 P CB -0.453 30.426 31.700 -1.368 0.000 0.951 8 P HA 0.103 nan 4.420 nan 0.000 0.271 8 P C -0.137 177.186 177.300 0.037 0.000 1.233 8 P CA 0.164 63.247 63.100 -0.027 0.000 0.789 8 P CB 0.236 31.934 31.700 -0.003 0.000 0.951 9 D N 0.286 120.696 120.400 0.016 0.000 2.308 9 D HA 0.213 4.853 4.640 -0.000 0.000 0.251 9 D C -0.923 175.358 176.300 -0.032 0.000 1.127 9 D CA 0.207 54.220 54.000 0.021 0.000 0.876 9 D CB 0.749 41.547 40.800 -0.002 0.000 1.176 9 D HN -0.077 nan 8.370 nan 0.000 0.446 10 V N 5.491 125.381 119.914 -0.041 0.000 2.531 10 V HA 0.260 4.380 4.120 -0.000 0.000 0.301 10 V C -2.232 173.776 176.094 -0.143 0.000 1.034 10 V CA -1.734 60.473 62.300 -0.156 0.000 0.865 10 V CB 2.083 33.681 31.823 -0.375 0.000 0.995 10 V HN 0.466 nan 8.190 nan 0.000 0.424 11 P HA 0.191 nan 4.420 nan 0.000 0.263 11 P C 0.256 177.345 177.300 -0.352 0.000 1.195 11 P CA 0.396 63.371 63.100 -0.209 0.000 0.762 11 P CB 0.139 31.735 31.700 -0.173 0.000 0.799 12 N N -0.619 117.835 118.700 -0.409 0.000 2.878 12 N HA -0.186 4.554 4.740 -0.000 0.000 0.247 12 N C -0.186 175.026 175.510 -0.498 0.000 1.021 12 N CA 1.497 54.140 53.050 -0.679 0.000 0.873 12 N CB -1.741 35.960 38.487 -1.310 0.000 1.128 12 N HN 0.574 nan 8.380 nan 0.000 0.571 13 A N -0.174 122.481 122.820 -0.275 0.000 2.498 13 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 13 A C -0.876 176.759 177.584 0.086 0.000 1.075 13 A CA -0.500 51.487 52.037 -0.083 0.000 0.714 13 A CB 1.950 20.932 19.000 -0.030 0.000 1.299 13 A HN -0.006 nan 8.150 nan 0.000 0.407 14 Q N 1.876 121.751 119.800 0.127 0.000 2.303 14 Q HA 0.398 4.738 4.340 -0.000 0.000 0.267 14 Q C -2.786 173.195 176.000 -0.030 0.000 1.011 14 Q CA -1.902 53.934 55.803 0.056 0.000 0.740 14 Q CB 2.379 31.119 28.738 0.003 0.000 1.250 14 Q HN 0.596 nan 8.270 nan 0.000 0.458 15 P HA 0.071 nan 4.420 nan 0.000 0.268 15 P C -0.749 176.371 177.300 -0.300 0.000 1.204 15 P CA -0.137 62.599 63.100 -0.608 0.000 0.768 15 P CB 0.685 31.780 31.700 -1.007 0.000 0.842 16 A N 4.726 127.403 122.820 -0.239 0.000 2.527 16 A HA 0.239 4.559 4.320 -0.000 0.000 0.313 16 A C 1.383 178.915 177.584 -0.087 0.000 1.410 16 A CA -0.519 51.450 52.037 -0.114 0.000 1.060 16 A CB -0.942 18.017 19.000 -0.068 0.000 1.137 16 A HN 0.517 nan 8.150 nan 0.000 0.542 17 L N 0.605 121.805 121.223 -0.039 0.000 1.871 17 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 17 L C 0.958 177.910 176.870 0.136 0.000 1.092 17 L CA 1.149 56.038 54.840 0.083 0.000 0.815 17 L CB -0.274 41.865 42.059 0.132 0.000 0.891 17 L HN 0.760 nan 8.230 nan 0.000 0.428 18 E N -2.099 118.152 120.200 0.085 0.000 2.419 18 E HA 0.262 4.612 4.350 -0.000 0.000 0.285 18 E C -0.587 176.027 176.600 0.024 0.000 1.079 18 E CA 0.121 56.554 56.400 0.054 0.000 0.864 18 E CB 1.047 30.764 29.700 0.028 0.000 1.216 18 E HN 0.234 nan 8.360 nan 0.000 0.428 19 G N 2.909 111.716 108.800 0.011 0.000 3.581 19 G HA2 0.153 4.113 3.960 -0.000 0.000 0.255 19 G HA3 0.153 4.113 3.960 -0.000 0.000 0.255 19 G C -0.106 174.797 174.900 0.005 0.000 1.121 19 G CA -0.238 44.873 45.100 0.018 0.000 1.739 19 G HN 0.230 nan 8.290 nan 0.000 0.646 20 R N -0.315 120.184 120.500 -0.001 0.000 2.756 20 R HA 0.216 4.556 4.340 -0.000 0.000 0.264 20 R C 1.432 177.645 176.300 -0.146 0.000 1.026 20 R CA 1.051 57.064 56.100 -0.146 0.000 1.121 20 R CB 0.495 30.634 30.300 -0.268 0.000 0.999 20 R HN 0.375 nan 8.270 nan 0.000 0.449 21 T N -3.462 110.909 114.554 -0.305 0.000 2.969 21 T HA 0.093 4.443 4.350 -0.000 0.000 0.258 21 T C 0.522 175.090 174.700 -0.219 0.000 0.962 21 T CA -0.311 61.715 62.100 -0.122 0.000 0.903 21 T CB 0.669 69.510 68.868 -0.047 0.000 1.177 21 T HN 0.329 nan 8.240 nan 0.000 0.511 22 S N 0.337 115.685 115.700 -0.587 0.000 2.526 22 S HA 0.755 5.225 4.470 -0.000 0.000 0.293 22 S C -1.997 172.132 174.600 -0.784 0.000 1.092 22 S CA -0.820 57.132 58.200 -0.413 0.000 0.980 22 S CB 0.750 63.844 63.200 -0.177 0.000 1.048 22 S HN 0.311 nan 8.310 nan 0.000 0.483 23 F N 4.502 124.506 119.950 0.090 0.000 2.539 23 F HA 0.452 4.979 4.527 0.000 0.000 0.328 23 F C -2.205 173.569 175.800 -0.043 0.000 1.148 23 F CA -1.954 56.095 58.000 0.083 0.000 0.940 23 F CB 1.918 41.090 39.000 0.287 0.000 1.194 23 F HN 0.329 nan 8.300 nan 0.000 0.438 24 P HA 0.008 nan 4.420 nan 0.000 0.272 24 P C -0.192 177.093 177.300 -0.025 0.000 1.223 24 P CA -0.223 62.879 63.100 0.005 0.000 0.784 24 P CB 0.908 32.611 31.700 0.004 0.000 0.923 25 E N 1.053 121.214 120.200 -0.066 0.000 2.508 25 E HA -0.163 4.187 4.350 -0.000 0.000 0.266 25 E C 0.035 176.604 176.600 -0.052 0.000 1.010 25 E CA 0.703 57.046 56.400 -0.094 0.000 0.955 25 E CB -0.127 29.526 29.700 -0.078 0.000 0.946 25 E HN 0.398 nan 8.360 nan 0.000 0.454 26 D N 0.771 121.136 120.400 -0.059 0.000 2.603 26 D HA -0.152 4.488 4.640 -0.000 0.000 0.180 26 D C -0.403 175.915 176.300 0.031 0.000 0.972 26 D CA 1.372 55.364 54.000 -0.013 0.000 1.022 26 D CB -1.515 39.282 40.800 -0.005 0.000 1.079 26 D HN 0.460 nan 8.370 nan 0.000 0.455 27 T N 1.329 115.913 114.554 0.051 0.000 2.908 27 T HA 0.305 4.655 4.350 -0.000 0.000 0.301 27 T C 0.506 175.332 174.700 0.211 0.000 1.019 27 T CA 0.061 62.251 62.100 0.150 0.000 1.152 27 T CB 1.278 70.307 68.868 0.268 0.000 0.966 27 T HN -0.074 nan 8.240 nan 0.000 0.540 28 V N 5.550 125.567 119.914 0.171 0.000 2.384 28 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 28 V C -0.116 176.026 176.094 0.081 0.000 1.020 28 V CA -0.733 61.655 62.300 0.146 0.000 0.850 28 V CB 1.421 33.289 31.823 0.075 0.000 0.987 28 V HN 0.680 nan 8.190 nan 0.000 0.436 29 I N 3.798 124.367 120.570 -0.002 0.000 2.404 29 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 29 I C 0.440 176.435 176.117 -0.203 0.000 0.992 29 I CA 0.345 61.528 61.300 -0.195 0.000 1.149 29 I CB 2.272 39.951 38.000 -0.534 0.000 1.315 29 I HN 0.545 nan 8.210 nan 0.000 0.446 30 T N 5.412 119.859 114.554 -0.179 0.000 2.829 30 T HA 0.484 4.834 4.350 -0.000 0.000 0.282 30 T C -0.608 174.003 174.700 -0.149 0.000 0.990 30 T CA -0.254 61.779 62.100 -0.110 0.000 1.028 30 T CB 0.439 69.272 68.868 -0.059 0.000 0.951 30 T HN 0.152 nan 8.240 nan 0.000 0.460 31 Y N 1.574 121.810 120.300 -0.107 0.000 2.335 31 Y HA 0.459 5.009 4.550 -0.000 0.000 0.323 31 Y C 1.019 177.021 175.900 0.171 0.000 1.224 31 Y CA -0.666 57.462 58.100 0.047 0.000 1.241 31 Y CB 1.061 39.640 38.460 0.198 0.000 1.235 31 Y HN 0.179 nan 8.280 nan 0.000 0.492 32 K N 1.885 122.464 120.400 0.298 0.000 2.502 32 K HA 0.323 4.643 4.320 -0.000 0.000 0.254 32 K C -1.165 175.518 176.600 0.139 0.000 0.947 32 K CA -0.610 55.800 56.287 0.205 0.000 0.834 32 K CB 1.669 34.227 32.500 0.096 0.000 1.112 32 K HN 0.687 nan 8.250 nan 0.000 0.427 33 c N 2.654 121.316 118.600 0.103 0.000 2.597 33 c HA -0.021 4.549 4.570 -0.000 0.000 0.412 33 c C 1.179 175.276 174.090 0.012 0.000 1.348 33 c CA -0.018 56.289 56.329 -0.036 0.000 1.769 33 c CB -0.688 41.828 42.510 0.010 0.000 2.641 33 c HN 0.674 nan 8.230 nan 0.000 0.612 34 E N 1.044 121.211 120.200 -0.054 0.000 2.376 34 E HA 0.125 4.475 4.350 -0.000 0.000 0.254 34 E C 0.108 176.805 176.600 0.161 0.000 1.213 34 E CA -0.516 55.891 56.400 0.012 0.000 0.945 34 E CB 0.444 30.095 29.700 -0.083 0.000 1.057 34 E HN 0.676 nan 8.360 nan 0.000 0.479 35 E N 0.130 120.414 120.200 0.140 0.000 2.568 35 E HA -0.119 4.231 4.350 -0.000 0.000 0.262 35 E C -0.516 176.222 176.600 0.230 0.000 0.961 35 E CA 0.706 57.194 56.400 0.147 0.000 0.945 35 E CB 0.187 29.944 29.700 0.095 0.000 0.924 35 E HN 0.572 nan 8.360 nan 0.000 0.467 36 S N 0.894 116.656 115.700 0.104 0.000 3.018 36 S HA -0.210 4.260 4.470 -0.000 0.000 0.274 36 S C -0.569 173.852 174.600 -0.299 0.000 1.300 36 S CA 1.004 59.158 58.200 -0.076 0.000 1.179 36 S CB -1.465 61.660 63.200 -0.125 0.000 1.427 36 S HN 0.504 nan 8.310 nan 0.000 0.668 37 F N 0.023 119.961 119.950 -0.020 0.000 2.588 37 F HA 0.769 5.296 4.527 0.000 0.000 0.314 37 F C 0.083 175.881 175.800 -0.004 0.000 1.069 37 F CA -0.857 57.126 58.000 -0.029 0.000 0.931 37 F CB 1.912 40.866 39.000 -0.077 0.000 1.260 37 F HN -0.057 nan 8.300 nan 0.000 0.465 38 V N 1.671 121.709 119.914 0.206 0.000 2.888 38 V HA 0.312 4.432 4.120 -0.000 0.000 0.309 38 V C -0.717 175.464 176.094 0.145 0.000 1.114 38 V CA -1.478 60.925 62.300 0.173 0.000 0.940 38 V CB 2.198 34.140 31.823 0.198 0.000 1.021 38 V HN 0.692 nan 8.190 nan 0.000 0.426 39 K N 4.635 125.093 120.400 0.096 0.000 2.451 39 K HA 0.266 4.586 4.320 -0.000 0.000 0.280 39 K C -0.496 176.032 176.600 -0.120 0.000 1.020 39 K CA -0.029 56.327 56.287 0.116 0.000 1.008 39 K CB 0.499 33.160 32.500 0.268 0.000 0.917 39 K HN 0.602 nan 8.250 nan 0.000 0.478 40 I N 6.174 126.677 120.570 -0.112 0.000 2.517 40 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 40 I C -1.872 174.080 176.117 -0.274 0.000 1.106 40 I CA -2.120 58.968 61.300 -0.353 0.000 1.402 40 I CB 0.524 38.461 38.000 -0.104 0.000 1.399 40 I HN 0.532 nan 8.210 nan 0.000 0.535 41 P HA -0.011 nan 4.420 nan 0.000 0.266 41 P C 0.780 178.009 177.300 -0.118 0.000 1.193 41 P CA 0.501 63.470 63.100 -0.218 0.000 0.770 41 P CB 0.518 32.092 31.700 -0.209 0.000 0.836 42 G N 0.515 109.268 108.800 -0.079 0.000 2.168 42 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 42 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 42 G C 0.016 174.887 174.900 -0.049 0.000 0.997 42 G CA 0.143 45.210 45.100 -0.054 0.000 0.708 42 G HN 0.579 nan 8.290 nan 0.000 0.520 43 E N -0.172 119.996 120.200 -0.054 0.000 2.195 43 E HA 0.583 4.933 4.350 -0.000 0.000 0.271 43 E C 0.281 176.818 176.600 -0.105 0.000 0.923 43 E CA -0.853 55.522 56.400 -0.042 0.000 0.790 43 E CB 0.774 30.488 29.700 0.024 0.000 1.155 43 E HN 0.206 nan 8.360 nan 0.000 0.402 44 K N 2.248 122.571 120.400 -0.129 0.000 2.412 44 K HA 0.002 4.322 4.320 -0.000 0.000 0.284 44 K C -0.403 175.911 176.600 -0.478 0.000 1.046 44 K CA 0.265 56.425 56.287 -0.212 0.000 0.999 44 K CB 0.330 32.742 32.500 -0.147 0.000 0.941 44 K HN 0.466 nan 8.250 nan 0.000 0.474 45 D N 0.507 120.559 120.400 -0.580 0.000 2.479 45 D HA 0.002 4.642 4.640 -0.000 0.000 0.218 45 D C -0.216 175.771 176.300 -0.522 0.000 1.177 45 D CA -0.371 52.953 54.000 -1.126 0.000 0.830 45 D CB 0.354 40.596 40.800 -0.931 0.000 1.014 45 D HN 0.271 nan 8.370 nan 0.000 0.503 46 S N -0.952 114.592 115.700 -0.260 0.000 2.638 46 S HA 0.784 5.254 4.470 -0.000 0.000 0.274 46 S C -0.621 173.982 174.600 0.005 0.000 1.157 46 S CA -0.525 57.651 58.200 -0.040 0.000 0.826 46 S CB 1.875 65.041 63.200 -0.056 0.000 1.139 46 S HN 0.401 nan 8.310 nan 0.000 0.474 47 V N -0.950 119.003 119.914 0.065 0.000 3.040 47 V HA 0.841 4.961 4.120 -0.000 0.000 0.312 47 V C -0.626 175.621 176.094 0.254 0.000 1.115 47 V CA -0.901 61.484 62.300 0.141 0.000 0.998 47 V CB 1.425 33.343 31.823 0.158 0.000 1.042 47 V HN 1.151 nan 8.190 nan 0.000 0.433 48 I N 1.347 122.115 120.570 0.330 0.000 2.785 48 I HA 0.643 4.813 4.170 -0.000 0.000 0.302 48 I C -0.517 175.711 176.117 0.185 0.000 1.069 48 I CA -0.667 60.805 61.300 0.287 0.000 1.045 48 I CB 1.984 40.052 38.000 0.114 0.000 1.236 48 I HN 1.048 nan 8.210 nan 0.000 0.429 49 c N 8.016 126.523 118.600 -0.154 0.000 2.349 49 c HA 0.467 5.037 4.570 -0.000 0.000 0.348 49 c C 0.056 173.982 174.090 -0.273 0.000 1.223 49 c CA -0.619 55.358 56.329 -0.585 0.000 1.746 49 c CB -1.199 40.848 42.510 -0.771 0.000 2.360 49 c HN 0.577 nan 8.230 nan 0.000 0.533 50 L N 4.323 125.412 121.223 -0.224 0.000 2.472 50 L HA 0.497 4.837 4.340 -0.000 0.000 0.256 50 L C 0.506 177.297 176.870 -0.131 0.000 1.111 50 L CA -0.228 54.538 54.840 -0.124 0.000 0.800 50 L CB 0.144 42.161 42.059 -0.069 0.000 1.286 50 L HN 0.569 nan 8.230 nan 0.000 0.479 51 K N 0.080 120.430 120.400 -0.083 0.000 2.436 51 K HA 0.406 4.726 4.320 -0.000 0.000 0.275 51 K C 0.565 177.122 176.600 -0.072 0.000 0.999 51 K CA 1.121 57.365 56.287 -0.071 0.000 0.980 51 K CB 0.018 32.490 32.500 -0.047 0.000 0.919 51 K HN 0.719 nan 8.250 nan 0.000 0.484 52 G N 1.982 110.741 108.800 -0.069 0.000 2.130 52 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 52 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 52 G C -0.064 174.789 174.900 -0.078 0.000 0.999 52 G CA 0.120 45.185 45.100 -0.058 0.000 0.686 52 G HN 0.819 nan 8.290 nan 0.000 0.515 53 S N -1.893 113.736 115.700 -0.119 0.000 3.614 53 S HA -0.253 4.217 4.470 -0.000 0.000 0.360 53 S C 0.280 174.760 174.600 -0.200 0.000 1.023 53 S CA 2.019 60.119 58.200 -0.166 0.000 1.114 53 S CB -0.945 62.200 63.200 -0.092 0.000 0.907 53 S HN 1.489 nan 8.310 nan 0.000 0.470 54 Q N -0.649 119.025 119.800 -0.210 0.000 2.333 54 Q HA 0.562 4.902 4.340 -0.000 0.000 0.267 54 Q C -0.829 175.059 176.000 -0.187 0.000 1.012 54 Q CA -0.662 55.057 55.803 -0.139 0.000 0.824 54 Q CB 0.991 29.702 28.738 -0.045 0.000 1.290 54 Q HN 0.455 nan 8.270 nan 0.000 0.449 55 W N 2.625 123.924 121.300 -0.003 0.000 2.261 55 W HA 0.271 4.931 4.660 0.000 0.000 0.323 55 W C 0.660 177.173 176.519 -0.009 0.000 1.243 55 W CA -0.487 56.850 57.345 -0.012 0.000 1.210 55 W CB 1.078 30.528 29.460 -0.017 0.000 1.149 55 W HN 0.671 nan 8.180 nan 0.000 0.562 56 S N 1.388 117.248 115.700 0.266 0.000 2.569 56 S HA -0.062 4.408 4.470 -0.000 0.000 0.274 56 S C -0.006 174.668 174.600 0.123 0.000 1.353 56 S CA -0.661 57.625 58.200 0.142 0.000 1.023 56 S CB 0.693 63.962 63.200 0.115 0.000 0.876 56 S HN 0.506 nan 8.310 nan 0.000 0.540 57 D N 0.468 120.905 120.400 0.061 0.000 2.345 57 D HA 0.345 4.985 4.640 -0.000 0.000 0.247 57 D C -0.539 175.757 176.300 -0.007 0.000 1.108 57 D CA -0.036 53.982 54.000 0.030 0.000 0.894 57 D CB 0.642 41.451 40.800 0.015 0.000 1.203 57 D HN 0.560 nan 8.370 nan 0.000 0.430 58 I N 1.901 122.446 120.570 -0.042 0.000 2.722 58 I HA 0.248 4.418 4.170 -0.000 0.000 0.295 58 I C -1.258 174.803 176.117 -0.094 0.000 1.161 58 I CA -0.560 60.679 61.300 -0.102 0.000 1.032 58 I CB 2.229 40.106 38.000 -0.205 0.000 1.244 58 I HN 0.284 nan 8.210 nan 0.000 0.421 59 E N 4.335 124.497 120.200 -0.063 0.000 2.336 59 E HA 0.320 4.670 4.350 -0.000 0.000 0.267 59 E C -1.094 175.530 176.600 0.041 0.000 0.906 59 E CA -0.734 55.650 56.400 -0.027 0.000 0.781 59 E CB 2.140 31.832 29.700 -0.012 0.000 1.261 59 E HN 0.581 nan 8.360 nan 0.000 0.436 60 E N 0.881 121.084 120.200 0.005 0.000 2.829 60 E HA -0.145 4.205 4.350 -0.000 0.000 0.264 60 E C 0.132 176.781 176.600 0.081 0.000 0.922 60 E CA 0.854 57.243 56.400 -0.018 0.000 0.960 60 E CB 0.085 29.741 29.700 -0.073 0.000 0.918 60 E HN 0.319 nan 8.360 nan 0.000 0.497 61 F N -0.009 119.885 119.950 -0.094 0.000 2.915 61 F HA 0.357 4.884 4.527 0.000 0.000 0.347 61 F C -0.283 175.505 175.800 -0.019 0.000 1.104 61 F CA -0.873 57.088 58.000 -0.065 0.000 1.126 61 F CB -0.153 38.794 39.000 -0.089 0.000 1.145 61 F HN 0.144 nan 8.300 nan 0.000 0.541 62 c N 2.433 120.717 118.600 -0.526 0.000 2.295 62 c HA 0.577 5.147 4.570 -0.000 0.000 0.331 62 c C 0.039 174.203 174.090 0.124 0.000 1.280 62 c CA -0.434 55.733 56.329 -0.270 0.000 1.746 62 c CB 0.048 42.283 42.510 -0.460 0.000 2.328 62 c HN 0.420 nan 8.230 nan 0.000 0.521 63 N N 1.569 120.413 118.700 0.240 0.000 2.314 63 N HA 0.388 5.128 4.740 -0.000 0.000 0.304 63 N C -0.329 175.218 175.510 0.063 0.000 1.073 63 N CA -0.556 52.633 53.050 0.232 0.000 0.822 63 N CB 1.225 39.872 38.487 0.266 0.000 1.280 63 N HN 0.563 nan 8.380 nan 0.000 0.489 64 R N 0.434 120.783 120.500 -0.251 0.000 2.679 64 R HA 0.219 4.559 4.340 -0.000 0.000 0.268 64 R C -0.060 176.049 176.300 -0.318 0.000 1.044 64 R CA 0.248 55.977 56.100 -0.618 0.000 1.105 64 R CB 0.413 30.372 30.300 -0.568 0.000 0.989 64 R HN 0.617 nan 8.270 nan 0.000 0.447 65 S N 1.339 116.855 115.700 -0.307 0.000 2.543 65 S HA 0.210 4.680 4.470 -0.000 0.000 0.274 65 S C -0.372 174.131 174.600 -0.161 0.000 1.149 65 S CA -1.024 57.056 58.200 -0.200 0.000 0.866 65 S CB 0.907 64.028 63.200 -0.130 0.000 1.111 65 S HN 0.639 nan 8.310 nan 0.000 0.457 66 c N 3.461 121.955 118.600 -0.176 0.000 2.705 66 c HA 0.442 5.012 4.570 -0.000 0.000 0.382 66 c C 1.169 175.329 174.090 0.115 0.000 1.322 66 c CA -0.455 55.731 56.329 -0.238 0.000 2.290 66 c CB -0.288 41.718 42.510 -0.839 0.000 2.650 66 c HN 0.880 nan 8.230 nan 0.000 0.695 67 E N 0.516 120.811 120.200 0.158 0.000 2.605 67 E HA 0.167 4.517 4.350 -0.000 0.000 0.255 67 E C -0.103 176.877 176.600 0.634 0.000 1.369 67 E CA -0.271 56.321 56.400 0.320 0.000 1.017 67 E CB 0.138 29.973 29.700 0.226 0.000 1.086 67 E HN 0.406 nan 8.360 nan 0.000 0.605 68 V N 2.759 122.985 119.914 0.520 0.000 2.694 68 V HA -0.018 4.102 4.120 -0.000 0.000 0.306 68 V C -1.907 174.380 176.094 0.322 0.000 1.054 68 V CA -0.783 61.844 62.300 0.545 0.000 1.161 68 V CB -0.031 31.987 31.823 0.326 0.000 0.916 68 V HN 0.514 nan 8.190 nan 0.000 0.490 69 P HA -0.001 nan 4.420 nan 0.000 0.267 69 P C -0.015 177.140 177.300 -0.242 0.000 1.195 69 P CA 0.247 62.958 63.100 -0.649 0.000 0.773 69 P CB 0.048 31.264 31.700 -0.807 0.000 0.837 70 T N 3.040 117.425 114.554 -0.282 0.000 2.940 70 T HA 0.054 4.404 4.350 -0.000 0.000 0.309 70 T C 0.607 175.302 174.700 -0.008 0.000 1.056 70 T CA -0.229 61.835 62.100 -0.061 0.000 1.137 70 T CB 0.178 69.011 68.868 -0.059 0.000 0.976 70 T HN 0.245 nan 8.240 nan 0.000 0.547 71 R N 2.276 122.781 120.500 0.009 0.000 2.340 71 R HA 0.385 4.725 4.340 -0.000 0.000 0.300 71 R C -0.659 175.621 176.300 -0.034 0.000 1.069 71 R CA -0.214 55.895 56.100 0.016 0.000 0.984 71 R CB 0.190 30.502 30.300 0.019 0.000 1.003 71 R HN 0.582 nan 8.270 nan 0.000 0.459 72 L N 3.079 124.268 121.223 -0.057 0.000 2.341 72 L HA 0.345 4.685 4.340 -0.000 0.000 0.267 72 L C 0.862 177.637 176.870 -0.157 0.000 1.009 72 L CA -0.754 53.994 54.840 -0.154 0.000 0.819 72 L CB 1.908 43.792 42.059 -0.291 0.000 1.323 72 L HN 0.523 nan 8.230 nan 0.000 0.425 73 N N -0.423 118.157 118.700 -0.200 0.000 2.395 73 N HA -0.101 4.639 4.740 -0.000 0.000 0.175 73 N C 1.690 176.882 175.510 -0.529 0.000 1.029 73 N CA 1.096 54.032 53.050 -0.191 0.000 0.897 73 N CB 0.195 38.639 38.487 -0.072 0.000 0.991 73 N HN 0.675 nan 8.380 nan 0.000 0.441 74 S N -0.579 114.663 115.700 -0.764 0.000 2.357 74 S HA 0.239 4.709 4.470 -0.000 0.000 0.221 74 S C 0.902 175.017 174.600 -0.808 0.000 1.031 74 S CA 0.470 57.883 58.200 -1.312 0.000 0.982 74 S CB -0.102 62.564 63.200 -0.890 0.000 0.853 74 S HN 0.236 nan 8.310 nan 0.000 0.458 75 A N 1.132 123.664 122.820 -0.481 0.000 2.479 75 A HA 0.794 5.114 4.320 -0.000 0.000 0.296 75 A C -0.149 177.475 177.584 0.066 0.000 1.121 75 A CA -0.378 51.554 52.037 -0.175 0.000 0.743 75 A CB 1.628 20.560 19.000 -0.114 0.000 1.323 75 A HN 0.646 nan 8.150 nan 0.000 0.415 76 S N 0.172 115.980 115.700 0.179 0.000 2.677 76 S HA 0.774 5.244 4.470 -0.000 0.000 0.304 76 S C -0.663 174.012 174.600 0.124 0.000 1.108 76 S CA -0.651 57.655 58.200 0.176 0.000 0.944 76 S CB 0.849 64.090 63.200 0.067 0.000 1.127 76 S HN 0.681 nan 8.310 nan 0.000 0.511 77 L N 1.883 123.046 121.223 -0.100 0.000 2.417 77 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 77 L C 0.544 177.365 176.870 -0.081 0.000 1.158 77 L CA 0.338 54.988 54.840 -0.317 0.000 0.819 77 L CB 0.395 42.271 42.059 -0.304 0.000 1.112 77 L HN 0.780 nan 8.230 nan 0.000 0.458 78 K N 1.823 122.219 120.400 -0.007 0.000 2.132 78 K HA 0.426 4.746 4.320 -0.000 0.000 0.241 78 K C -0.592 176.059 176.600 0.085 0.000 1.000 78 K CA -0.889 55.447 56.287 0.082 0.000 0.911 78 K CB 0.686 33.266 32.500 0.135 0.000 1.093 78 K HN 0.560 nan 8.250 nan 0.000 0.460 79 Q N 0.369 120.156 119.800 -0.021 0.000 2.340 79 Q HA 0.191 4.531 4.340 -0.000 0.000 0.249 79 Q C -2.091 173.675 176.000 -0.390 0.000 0.957 79 Q CA -1.386 54.336 55.803 -0.136 0.000 0.882 79 Q CB 0.465 29.151 28.738 -0.088 0.000 1.235 79 Q HN 0.247 nan 8.270 nan 0.000 0.439 80 P HA 0.019 nan 4.420 nan 0.000 0.267 80 P C -0.139 177.040 177.300 -0.201 0.000 1.289 80 P CA 0.213 63.132 63.100 -0.301 0.000 0.866 80 P CB 0.104 31.663 31.700 -0.234 0.000 1.309 81 Y N -0.145 120.169 120.300 0.024 0.000 2.348 81 Y HA -0.178 4.372 4.550 0.000 0.000 0.285 81 Y C 2.329 178.254 175.900 0.042 0.000 1.173 81 Y CA 0.370 58.500 58.100 0.050 0.000 1.263 81 Y CB -1.432 36.962 38.460 -0.110 0.000 0.974 81 Y HN -0.065 nan 8.280 nan 0.000 0.547 82 I N 0.279 120.908 120.570 0.099 0.000 2.361 82 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 82 I C 2.174 178.337 176.117 0.076 0.000 1.133 82 I CA 2.071 63.406 61.300 0.057 0.000 1.413 82 I CB -0.093 37.919 38.000 0.019 0.000 1.073 82 I HN 0.407 nan 8.210 nan 0.000 0.424 83 T N -3.400 111.197 114.554 0.071 0.000 3.010 83 T HA 0.217 4.567 4.350 -0.000 0.000 0.257 83 T C 0.772 175.518 174.700 0.076 0.000 1.020 83 T CA -0.374 61.762 62.100 0.061 0.000 0.938 83 T CB -0.081 68.802 68.868 0.026 0.000 1.049 83 T HN 0.215 nan 8.240 nan 0.000 0.522 84 Q N 1.890 121.770 119.800 0.134 0.000 2.354 84 Q HA 0.386 4.726 4.340 -0.000 0.000 0.244 84 Q C 0.581 176.538 176.000 -0.072 0.000 0.969 84 Q CA 0.184 56.040 55.803 0.089 0.000 0.885 84 Q CB 0.700 29.585 28.738 0.245 0.000 1.241 84 Q HN 0.731 nan 8.270 nan 0.000 0.461 85 N N -0.902 117.578 118.700 -0.366 0.000 2.129 85 N HA -0.024 4.715 4.740 -0.000 0.000 0.222 85 N C -0.747 174.278 175.510 -0.808 0.000 1.303 85 N CA -0.343 52.390 53.050 -0.528 0.000 0.897 85 N CB 0.270 38.670 38.487 -0.145 0.000 1.093 85 N HN 0.497 nan 8.380 nan 0.000 0.501 86 Y N 1.531 121.378 120.300 -0.754 0.000 2.556 86 Y HA 0.362 4.912 4.550 0.000 0.000 0.352 86 Y C -1.059 174.588 175.900 -0.422 0.000 1.006 86 Y CA -0.825 57.005 58.100 -0.449 0.000 1.277 86 Y CB -0.029 38.327 38.460 -0.173 0.000 1.136 86 Y HN -0.044 nan 8.280 nan 0.000 0.523 87 F N 8.358 128.159 119.950 -0.249 0.000 2.449 87 F HA 0.323 4.850 4.527 0.000 0.000 0.329 87 F C -2.109 173.432 175.800 -0.432 0.000 1.245 87 F CA -2.538 55.305 58.000 -0.262 0.000 1.193 87 F CB 0.335 39.328 39.000 -0.010 0.000 1.425 87 F HN 0.436 nan 8.300 nan 0.000 0.544 88 P HA -0.083 nan 4.420 nan 0.000 0.269 88 P C 0.210 177.376 177.300 -0.223 0.000 1.211 88 P CA 0.125 62.992 63.100 -0.388 0.000 0.781 88 P CB 1.261 32.718 31.700 -0.405 0.000 0.877 89 V N 1.753 121.552 119.914 -0.192 0.000 2.599 89 V HA 0.254 4.374 4.120 -0.000 0.000 0.300 89 V C 1.717 177.735 176.094 -0.126 0.000 1.034 89 V CA 1.987 64.180 62.300 -0.178 0.000 1.115 89 V CB -0.465 31.264 31.823 -0.157 0.000 0.934 89 V HN 1.080 nan 8.190 nan 0.000 0.485 90 G N 3.499 112.224 108.800 -0.125 0.000 2.141 90 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.231 90 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.231 90 G C 0.251 175.127 174.900 -0.040 0.000 0.984 90 G CA 0.055 45.111 45.100 -0.073 0.000 0.660 90 G HN 0.742 nan 8.290 nan 0.000 0.525 91 T N 0.524 115.052 114.554 -0.044 0.000 2.897 91 T HA 0.527 4.877 4.350 -0.000 0.000 0.294 91 T C 0.319 175.063 174.700 0.073 0.000 1.004 91 T CA 0.029 62.148 62.100 0.032 0.000 1.106 91 T CB 2.178 71.097 68.868 0.084 0.000 0.949 91 T HN 0.514 nan 8.240 nan 0.000 0.520 92 V N 4.253 124.197 119.914 0.049 0.000 2.448 92 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 92 V C 0.038 175.993 176.094 -0.230 0.000 1.025 92 V CA -0.885 61.397 62.300 -0.030 0.000 0.859 92 V CB 1.478 33.275 31.823 -0.043 0.000 0.988 92 V HN 0.782 nan 8.190 nan 0.000 0.431 93 V N 1.633 121.285 119.914 -0.436 0.000 2.581 93 V HA 0.728 4.848 4.120 -0.000 0.000 0.303 93 V C -0.408 175.166 176.094 -0.865 0.000 1.041 93 V CA -0.580 61.098 62.300 -1.036 0.000 0.907 93 V CB 1.808 33.031 31.823 -1.000 0.000 0.994 93 V HN 0.936 nan 8.190 nan 0.000 0.442 94 E N 2.427 121.976 120.200 -1.084 0.000 2.191 94 E HA 0.526 4.876 4.350 -0.000 0.000 0.274 94 E C -1.800 174.597 176.600 -0.337 0.000 0.948 94 E CA -0.734 55.397 56.400 -0.449 0.000 0.802 94 E CB 1.688 31.283 29.700 -0.175 0.000 1.137 94 E HN 0.798 nan 8.360 nan 0.000 0.397 95 Y N 1.210 121.406 120.300 -0.173 0.000 2.487 95 Y HA 0.241 4.791 4.550 0.000 0.000 0.337 95 Y C 0.061 176.022 175.900 0.101 0.000 1.076 95 Y CA -0.618 57.484 58.100 0.003 0.000 1.115 95 Y CB 1.675 40.236 38.460 0.168 0.000 1.235 95 Y HN 0.473 nan 8.280 nan 0.000 0.468 96 E N 0.283 120.639 120.200 0.260 0.000 2.277 96 E HA 0.537 4.887 4.350 -0.000 0.000 0.266 96 E C -1.339 175.346 176.600 0.143 0.000 0.901 96 E CA -0.959 55.547 56.400 0.175 0.000 0.782 96 E CB 1.435 31.195 29.700 0.099 0.000 1.228 96 E HN 0.437 nan 8.360 nan 0.000 0.424 97 c N 2.068 120.722 118.600 0.090 0.000 2.653 97 c HA 0.198 4.768 4.570 -0.000 0.000 0.421 97 c C 0.841 174.949 174.090 0.030 0.000 1.334 97 c CA -0.192 56.151 56.329 0.024 0.000 1.885 97 c CB -0.691 41.840 42.510 0.035 0.000 2.645 97 c HN 0.635 nan 8.230 nan 0.000 0.601 98 R N 3.345 123.850 120.500 0.009 0.000 2.546 98 R HA 0.401 4.741 4.340 -0.000 0.000 0.266 98 R C -2.369 174.016 176.300 0.143 0.000 1.086 98 R CA -1.023 55.112 56.100 0.059 0.000 1.160 98 R CB 0.720 31.030 30.300 0.018 0.000 1.138 98 R HN 0.500 nan 8.270 nan 0.000 0.567 99 P HA 0.155 nan 4.420 nan 0.000 0.292 99 P C -0.894 176.258 177.300 -0.246 0.000 1.287 99 P CA -0.358 62.681 63.100 -0.103 0.000 0.800 99 P CB 1.347 32.983 31.700 -0.107 0.000 0.945 100 G N 3.103 111.372 108.800 -0.886 0.000 3.565 100 G HA2 0.477 4.437 3.960 -0.000 0.000 0.346 100 G HA3 0.477 4.437 3.960 -0.000 0.000 0.346 100 G C -1.081 173.407 174.900 -0.686 0.000 1.363 100 G CA -0.216 44.429 45.100 -0.758 0.000 1.134 100 G HN 0.331 nan 8.290 nan 0.000 0.471 101 Y N 0.536 120.698 120.300 -0.231 0.000 2.587 101 Y HA 0.706 5.256 4.550 -0.000 0.000 0.337 101 Y C 0.703 176.538 175.900 -0.107 0.000 1.065 101 Y CA -1.240 56.782 58.100 -0.130 0.000 1.126 101 Y CB 2.072 40.468 38.460 -0.107 0.000 1.279 101 Y HN 0.482 nan 8.280 nan 0.000 0.489 102 R N 0.719 121.268 120.500 0.083 0.000 2.837 102 R HA 0.610 4.950 4.340 -0.000 0.000 0.271 102 R C -1.057 175.263 176.300 0.033 0.000 0.993 102 R CA -1.197 54.922 56.100 0.032 0.000 0.931 102 R CB 1.498 31.800 30.300 0.003 0.000 1.206 102 R HN 0.498 nan 8.270 nan 0.000 0.474 103 R N 1.246 121.768 120.500 0.037 0.000 2.438 103 R HA 0.047 4.387 4.340 -0.000 0.000 0.287 103 R C -0.442 175.889 176.300 0.052 0.000 1.077 103 R CA -0.257 55.878 56.100 0.058 0.000 1.034 103 R CB 0.886 31.231 30.300 0.075 0.000 0.993 103 R HN 0.641 nan 8.270 nan 0.000 0.459 104 E N 4.896 125.139 120.200 0.071 0.000 2.206 104 E HA 0.234 4.584 4.350 -0.000 0.000 0.244 104 E C -1.880 174.763 176.600 0.071 0.000 1.055 104 E CA -2.522 53.914 56.400 0.061 0.000 0.970 104 E CB 0.667 30.401 29.700 0.058 0.000 1.256 104 E HN 0.240 nan 8.360 nan 0.000 0.456 105 P HA -0.300 nan 4.420 nan 0.000 0.222 105 P C 0.840 178.162 177.300 0.037 0.000 1.157 105 P CA 2.002 65.129 63.100 0.044 0.000 0.905 105 P CB 0.039 31.758 31.700 0.031 0.000 0.792 106 S N -2.129 113.591 115.700 0.034 0.000 2.595 106 S HA 0.002 4.472 4.470 -0.000 0.000 0.235 106 S C 0.745 175.363 174.600 0.030 0.000 0.974 106 S CA 0.499 58.715 58.200 0.026 0.000 0.942 106 S CB -0.761 62.452 63.200 0.022 0.000 0.766 106 S HN 0.054 nan 8.310 nan 0.000 0.536 107 L N 1.175 122.429 121.223 0.051 0.000 2.346 107 L HA 0.485 4.825 4.340 -0.000 0.000 0.274 107 L C 0.100 176.992 176.870 0.037 0.000 1.007 107 L CA -0.583 54.297 54.840 0.066 0.000 0.818 107 L CB 1.888 44.026 42.059 0.131 0.000 1.284 107 L HN 0.068 nan 8.230 nan 0.000 0.424 108 S N 3.375 119.049 115.700 -0.044 0.000 2.474 108 S HA 0.316 4.786 4.470 -0.000 0.000 0.276 108 S C -1.693 172.611 174.600 -0.494 0.000 1.227 108 S CA -1.126 56.972 58.200 -0.170 0.000 1.050 108 S CB 0.779 63.887 63.200 -0.153 0.000 0.939 108 S HN 0.419 nan 8.310 nan 0.000 0.490 109 P HA 0.194 nan 4.420 nan 0.000 0.256 109 P C -0.757 176.041 177.300 -0.835 0.000 1.384 109 P CA -0.023 62.299 63.100 -1.297 0.000 0.879 109 P CB -0.035 31.501 31.700 -0.272 0.000 1.403 110 K N 0.366 120.439 120.400 -0.544 0.000 2.164 110 K HA 0.567 4.887 4.320 -0.000 0.000 0.258 110 K C -0.238 176.206 176.600 -0.259 0.000 0.951 110 K CA -0.827 55.267 56.287 -0.322 0.000 0.844 110 K CB 2.077 34.444 32.500 -0.222 0.000 1.099 110 K HN 0.008 nan 8.250 nan 0.000 0.435 111 L N 1.126 122.239 121.223 -0.183 0.000 2.333 111 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 111 L C -0.328 176.607 176.870 0.108 0.000 1.010 111 L CA -0.705 54.099 54.840 -0.060 0.000 0.818 111 L CB 2.441 44.419 42.059 -0.135 0.000 1.306 111 L HN 0.633 nan 8.230 nan 0.000 0.430 112 T N 0.448 115.165 114.554 0.272 0.000 2.876 112 T HA 0.163 4.513 4.350 -0.000 0.000 0.289 112 T C -0.947 173.819 174.700 0.111 0.000 1.014 112 T CA -0.307 61.925 62.100 0.220 0.000 0.986 112 T CB 1.681 70.578 68.868 0.049 0.000 1.021 112 T HN 0.620 nan 8.240 nan 0.000 0.458 113 c N 6.411 124.886 118.600 -0.208 0.000 2.442 113 c HA 0.513 5.083 4.570 -0.000 0.000 0.362 113 c C 0.227 174.117 174.090 -0.333 0.000 1.242 113 c CA -0.736 55.211 56.329 -0.638 0.000 1.741 113 c CB -2.114 39.970 42.510 -0.711 0.000 2.378 113 c HN 0.609 nan 8.230 nan 0.000 0.549 114 L N 5.194 126.235 121.223 -0.303 0.000 2.475 114 L HA 0.215 4.555 4.340 -0.000 0.000 0.253 114 L C 1.790 178.547 176.870 -0.188 0.000 1.198 114 L CA 0.555 55.283 54.840 -0.187 0.000 0.814 114 L CB 0.014 41.990 42.059 -0.138 0.000 1.134 114 L HN 0.719 nan 8.230 nan 0.000 0.478 115 Q N 0.831 120.551 119.800 -0.133 0.000 2.135 115 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 115 Q C 0.950 176.871 176.000 -0.132 0.000 0.981 115 Q CA 1.562 57.292 55.803 -0.122 0.000 0.856 115 Q CB 0.010 28.697 28.738 -0.086 0.000 0.902 115 Q HN 0.726 nan 8.270 nan 0.000 0.425 116 N N 0.386 119.011 118.700 -0.125 0.000 2.485 116 N HA -0.070 4.670 4.740 -0.000 0.000 0.199 116 N C 0.100 175.517 175.510 -0.156 0.000 1.236 116 N CA 0.162 53.141 53.050 -0.118 0.000 0.852 116 N CB -0.577 37.857 38.487 -0.088 0.000 1.018 116 N HN 0.242 nan 8.380 nan 0.000 0.457 117 L N -1.587 119.509 121.223 -0.212 0.000 3.601 117 L HA -0.293 4.047 4.340 -0.000 0.000 0.469 117 L C -0.409 176.276 176.870 -0.307 0.000 1.294 117 L CA 0.757 55.429 54.840 -0.280 0.000 0.829 117 L CB -1.774 40.141 42.059 -0.241 0.000 1.628 117 L HN 0.326 nan 8.230 nan 0.000 0.868 118 K N -0.988 119.211 120.400 -0.336 0.000 2.444 118 K HA 0.563 4.883 4.320 -0.000 0.000 0.252 118 K C -0.908 175.458 176.600 -0.389 0.000 0.993 118 K CA -0.776 55.336 56.287 -0.291 0.000 0.847 118 K CB 1.555 33.982 32.500 -0.121 0.000 1.340 118 K HN 0.072 nan 8.250 nan 0.000 0.446 119 W N 1.744 123.016 121.300 -0.047 0.000 2.316 119 W HA 0.175 4.834 4.660 -0.000 0.000 0.311 119 W C 0.478 176.963 176.519 -0.056 0.000 1.217 119 W CA -0.390 56.918 57.345 -0.061 0.000 1.199 119 W CB 1.208 30.634 29.460 -0.057 0.000 1.202 119 W HN 0.496 nan 8.180 nan 0.000 0.528 120 S N 1.552 117.386 115.700 0.224 0.000 2.558 120 S HA 0.026 4.496 4.470 -0.000 0.000 0.291 120 S C 0.311 174.966 174.600 0.091 0.000 1.306 120 S CA -0.643 57.618 58.200 0.103 0.000 1.056 120 S CB 0.436 63.679 63.200 0.071 0.000 0.836 120 S HN 0.430 nan 8.310 nan 0.000 0.504 121 T N 3.232 117.814 114.554 0.047 0.000 2.905 121 T HA 0.371 4.721 4.350 -0.000 0.000 0.299 121 T C 0.719 175.428 174.700 0.015 0.000 1.024 121 T CA 0.552 62.670 62.100 0.030 0.000 1.151 121 T CB -0.062 68.816 68.868 0.016 0.000 0.987 121 T HN 0.982 nan 8.240 nan 0.000 0.535 122 A N 3.334 126.158 122.820 0.007 0.000 2.286 122 A HA 0.714 5.034 4.320 -0.000 0.000 0.286 122 A C 0.310 177.923 177.584 0.048 0.000 1.097 122 A CA -0.690 51.355 52.037 0.014 0.000 0.821 122 A CB 0.459 19.460 19.000 0.002 0.000 1.076 122 A HN 0.863 nan 8.150 nan 0.000 0.490 123 V N -1.704 118.286 119.914 0.128 0.000 3.113 123 V HA 0.664 4.784 4.120 -0.000 0.000 0.316 123 V C -0.374 175.824 176.094 0.173 0.000 1.125 123 V CA -0.936 61.436 62.300 0.119 0.000 1.026 123 V CB 1.476 33.355 31.823 0.093 0.000 1.080 123 V HN 0.695 nan 8.190 nan 0.000 0.444 124 E N 1.745 121.979 120.200 0.056 0.000 2.323 124 E HA 0.212 4.562 4.350 -0.000 0.000 0.313 124 E C 0.355 176.951 176.600 -0.007 0.000 1.236 124 E CA 0.093 56.467 56.400 -0.044 0.000 1.333 124 E CB -0.836 28.845 29.700 -0.032 0.000 1.138 124 E HN 0.739 nan 8.360 nan 0.000 0.492 125 F N -2.371 117.537 119.950 -0.071 0.000 2.615 125 F HA 0.184 4.711 4.527 -0.000 0.000 0.297 125 F C 0.573 176.351 175.800 -0.036 0.000 1.124 125 F CA -0.595 57.374 58.000 -0.052 0.000 1.451 125 F CB 0.176 39.138 39.000 -0.064 0.000 1.103 125 F HN 0.010 nan 8.300 nan 0.000 0.569 126 c N 3.200 121.448 118.600 -0.586 0.000 2.294 126 c HA 0.401 4.971 4.570 -0.000 0.000 0.319 126 c C 0.236 174.243 174.090 -0.140 0.000 1.164 126 c CA -1.234 54.882 56.329 -0.355 0.000 1.497 126 c CB -0.397 41.780 42.510 -0.555 0.000 2.061 126 c HN 0.275 nan 8.230 nan 0.000 0.438 127 K N 1.807 122.210 120.400 0.005 0.000 2.126 127 K HA 0.297 4.617 4.320 -0.000 0.000 0.257 127 K C 0.205 176.910 176.600 0.175 0.000 1.007 127 K CA -0.365 55.968 56.287 0.077 0.000 0.928 127 K CB 0.787 33.307 32.500 0.034 0.000 1.013 127 K HN 0.539 nan 8.250 nan 0.000 0.473 128 K N 2.176 122.657 120.400 0.134 0.000 2.350 128 K HA 0.044 4.364 4.320 -0.000 0.000 0.279 128 K C -0.316 176.247 176.600 -0.062 0.000 1.027 128 K CA 0.217 56.490 56.287 -0.024 0.000 0.969 128 K CB 0.714 33.211 32.500 -0.004 0.000 0.954 128 K HN 0.303 nan 8.250 nan 0.000 0.474 129 K N 1.241 121.549 120.400 -0.154 0.000 2.326 129 K HA 0.029 4.349 4.320 -0.000 0.000 0.275 129 K C 0.176 176.720 176.600 -0.094 0.000 1.018 129 K CA 0.007 56.217 56.287 -0.129 0.000 0.962 129 K CB 1.123 33.497 32.500 -0.210 0.000 0.953 129 K HN 0.392 nan 8.250 nan 0.000 0.475 130 S N 1.116 116.770 115.700 -0.076 0.000 2.617 130 S HA 0.197 4.667 4.470 -0.000 0.000 0.269 130 S C -0.370 174.157 174.600 -0.121 0.000 1.292 130 S CA -0.839 57.320 58.200 -0.068 0.000 1.010 130 S CB 0.571 63.755 63.200 -0.028 0.000 0.944 130 S HN 0.606 nan 8.310 nan 0.000 0.536 131 c N 3.670 122.175 118.600 -0.159 0.000 2.358 131 c HA 0.678 5.248 4.570 -0.000 0.000 0.354 131 c C -2.251 171.806 174.090 -0.054 0.000 1.183 131 c CA -1.684 54.462 56.329 -0.306 0.000 2.150 131 c CB 0.655 42.655 42.510 -0.850 0.000 2.361 131 c HN 0.694 nan 8.230 nan 0.000 0.535 132 P HA 0.025 nan 4.420 nan 0.000 0.268 132 P C -0.498 177.050 177.300 0.413 0.000 1.208 132 P CA 0.051 63.266 63.100 0.191 0.000 0.777 132 P CB 0.309 32.131 31.700 0.204 0.000 0.875 133 N N 3.017 121.865 118.700 0.247 0.000 2.411 133 N HA -0.044 4.696 4.740 -0.000 0.000 0.261 133 N C -1.316 174.305 175.510 0.184 0.000 1.248 133 N CA -0.820 52.352 53.050 0.204 0.000 0.885 133 N CB 0.183 38.730 38.487 0.100 0.000 1.062 133 N HN 0.199 nan 8.380 nan 0.000 0.471 134 P HA -0.059 nan 4.420 nan 0.000 0.216 134 P C 0.776 177.989 177.300 -0.146 0.000 1.150 134 P CA 1.499 64.457 63.100 -0.237 0.000 0.843 134 P CB 0.020 31.525 31.700 -0.325 0.000 0.787 135 G N -1.379 107.380 108.800 -0.068 0.000 2.578 135 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.232 135 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.232 135 G C -0.776 174.074 174.900 -0.084 0.000 1.176 135 G CA -0.091 44.970 45.100 -0.064 0.000 0.968 135 G HN 0.375 nan 8.290 nan 0.000 0.583 136 E N -1.195 118.942 120.200 -0.106 0.000 2.430 136 E HA 0.685 5.035 4.350 -0.000 0.000 0.279 136 E C -1.265 175.246 176.600 -0.148 0.000 1.003 136 E CA -0.744 55.590 56.400 -0.110 0.000 0.801 136 E CB 2.375 32.026 29.700 -0.083 0.000 1.313 136 E HN 0.559 nan 8.360 nan 0.000 0.459 137 I N 1.944 122.425 120.570 -0.148 0.000 2.439 137 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 137 I C -0.611 175.408 176.117 -0.163 0.000 1.021 137 I CA -0.905 60.291 61.300 -0.173 0.000 1.091 137 I CB 1.363 39.245 38.000 -0.197 0.000 1.242 137 I HN 0.191 nan 8.210 nan 0.000 0.439 138 R N 6.300 126.702 120.500 -0.163 0.000 2.483 138 R HA 0.055 4.395 4.340 -0.000 0.000 0.329 138 R C 0.275 176.400 176.300 -0.292 0.000 0.961 138 R CA 0.597 56.586 56.100 -0.186 0.000 1.041 138 R CB -0.796 29.414 30.300 -0.150 0.000 0.930 138 R HN 0.685 nan 8.270 nan 0.000 0.413 139 N N 1.174 119.664 118.700 -0.350 0.000 2.818 139 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 139 N C -0.129 175.149 175.510 -0.387 0.000 1.108 139 N CA 1.484 54.183 53.050 -0.586 0.000 0.745 139 N CB -1.206 36.450 38.487 -1.384 0.000 1.104 139 N HN 0.739 nan 8.380 nan 0.000 0.557 140 G N -0.934 107.733 108.800 -0.221 0.000 2.788 140 G HA2 0.730 4.690 3.960 -0.000 0.000 0.293 140 G HA3 0.730 4.690 3.960 -0.000 0.000 0.293 140 G C -1.399 173.446 174.900 -0.091 0.000 1.392 140 G CA -0.446 44.577 45.100 -0.128 0.000 0.810 140 G HN 0.047 nan 8.290 nan 0.000 0.508 141 Q N -0.984 118.788 119.800 -0.046 0.000 2.416 141 Q HA 0.519 4.859 4.340 -0.000 0.000 0.281 141 Q C -1.208 174.804 176.000 0.020 0.000 1.067 141 Q CA -0.712 55.075 55.803 -0.028 0.000 0.809 141 Q CB 3.188 31.912 28.738 -0.023 0.000 1.418 141 Q HN 0.441 nan 8.270 nan 0.000 0.411 142 I N 1.471 122.049 120.570 0.014 0.000 2.382 142 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 142 I C -0.777 175.335 176.117 -0.009 0.000 1.007 142 I CA -0.741 60.595 61.300 0.060 0.000 1.142 142 I CB 1.358 39.375 38.000 0.029 0.000 1.289 142 I HN 0.512 nan 8.210 nan 0.000 0.453 143 D N 7.071 127.448 120.400 -0.038 0.000 2.339 143 D HA 0.205 4.845 4.640 -0.000 0.000 0.241 143 D C -0.586 175.652 176.300 -0.103 0.000 1.183 143 D CA -0.139 53.819 54.000 -0.071 0.000 0.859 143 D CB 1.306 42.057 40.800 -0.083 0.000 1.067 143 D HN 0.151 nan 8.370 nan 0.000 0.484 144 V N 8.097 127.968 119.914 -0.072 0.000 2.240 144 V HA 0.200 4.320 4.120 -0.000 0.000 0.265 144 V C -0.928 175.139 176.094 -0.045 0.000 1.073 144 V CA -0.983 61.280 62.300 -0.061 0.000 0.857 144 V CB 0.831 32.638 31.823 -0.027 0.000 1.114 144 V HN 0.577 nan 8.190 nan 0.000 0.469 145 P HA -0.009 nan 4.420 nan 0.000 0.215 145 P C 0.884 178.164 177.300 -0.032 0.000 1.157 145 P CA 1.195 64.265 63.100 -0.050 0.000 0.863 145 P CB 0.482 32.141 31.700 -0.069 0.000 0.787 146 G N -1.054 107.729 108.800 -0.028 0.000 4.876 146 G HA2 0.520 4.480 3.960 -0.000 0.000 0.304 146 G HA3 0.520 4.480 3.960 -0.000 0.000 0.304 146 G C 0.259 175.162 174.900 0.004 0.000 1.396 146 G CA 0.135 45.226 45.100 -0.015 0.000 0.978 146 G HN 0.522 nan 8.290 nan 0.000 0.565 147 G N 0.614 109.426 108.800 0.021 0.000 2.750 147 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.228 147 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.228 147 G C 0.385 175.347 174.900 0.103 0.000 1.367 147 G CA 0.028 45.156 45.100 0.046 0.000 0.871 147 G HN 1.497 nan 8.290 nan 0.000 0.560 148 I N -2.503 118.141 120.570 0.124 0.000 3.241 148 I HA 0.567 4.737 4.170 -0.000 0.000 0.333 148 I C 0.424 176.553 176.117 0.021 0.000 1.534 148 I CA -0.727 60.704 61.300 0.219 0.000 0.979 148 I CB -0.033 38.192 38.000 0.376 0.000 1.497 148 I HN 0.376 nan 8.210 nan 0.000 0.530 149 L N 0.327 121.542 121.223 -0.013 0.000 2.448 149 L HA 0.459 4.799 4.340 -0.000 0.000 0.258 149 L C 0.204 177.030 176.870 -0.073 0.000 1.104 149 L CA -0.984 53.827 54.840 -0.049 0.000 0.800 149 L CB 0.557 42.603 42.059 -0.022 0.000 1.241 149 L HN 0.142 nan 8.230 nan 0.000 0.472 150 F N 1.460 121.270 119.950 -0.233 0.000 2.612 150 F HA 0.238 4.765 4.527 -0.000 0.000 0.389 150 F C 1.076 176.773 175.800 -0.171 0.000 1.055 150 F CA 0.785 58.627 58.000 -0.262 0.000 1.232 150 F CB -0.191 38.579 39.000 -0.383 0.000 1.044 150 F HN 0.610 nan 8.300 nan 0.000 0.560 151 G N 3.521 111.980 108.800 -0.567 0.000 2.199 151 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.254 151 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.254 151 G C 0.427 175.245 174.900 -0.136 0.000 0.982 151 G CA 0.164 44.970 45.100 -0.489 0.000 0.632 151 G HN 1.404 nan 8.290 nan 0.000 0.529 152 A N -0.540 122.215 122.820 -0.108 0.000 2.409 152 A HA 0.680 5.000 4.320 -0.000 0.000 0.246 152 A C 0.594 178.159 177.584 -0.032 0.000 1.099 152 A CA 1.561 53.578 52.037 -0.033 0.000 0.789 152 A CB 0.480 19.502 19.000 0.036 0.000 1.053 152 A HN 0.914 nan 8.150 nan 0.000 0.503 153 T N 0.297 114.787 114.554 -0.107 0.000 2.909 153 T HA 0.600 4.950 4.350 -0.000 0.000 0.299 153 T C -0.628 173.936 174.700 -0.227 0.000 1.073 153 T CA -0.080 61.814 62.100 -0.343 0.000 0.999 153 T CB 0.878 69.354 68.868 -0.654 0.000 1.098 153 T HN 0.875 nan 8.240 nan 0.000 0.477 154 I N -0.054 120.306 120.570 -0.349 0.000 2.686 154 I HA 0.854 5.024 4.170 -0.000 0.000 0.295 154 I C -0.463 175.254 176.117 -0.667 0.000 1.114 154 I CA -0.909 60.140 61.300 -0.418 0.000 1.038 154 I CB 2.488 40.209 38.000 -0.465 0.000 1.238 154 I HN 0.626 nan 8.210 nan 0.000 0.420 155 S N 3.615 118.968 115.700 -0.579 0.000 2.648 155 S HA 0.783 5.253 4.470 -0.000 0.000 0.305 155 S C -0.885 173.381 174.600 -0.557 0.000 1.094 155 S CA -0.706 57.088 58.200 -0.676 0.000 0.983 155 S CB 1.684 64.677 63.200 -0.345 0.000 1.101 155 S HN 0.586 nan 8.310 nan 0.000 0.514 156 F N 0.733 120.621 119.950 -0.104 0.000 2.579 156 F HA 0.800 5.327 4.527 -0.000 0.000 0.324 156 F C 0.654 176.411 175.800 -0.071 0.000 1.058 156 F CA -0.720 57.223 58.000 -0.095 0.000 0.944 156 F CB 2.386 41.332 39.000 -0.090 0.000 1.245 156 F HN 0.895 nan 8.300 nan 0.000 0.477 157 S N -0.009 115.777 115.700 0.143 0.000 2.588 157 S HA 0.707 5.177 4.470 -0.000 0.000 0.269 157 S C -1.674 172.945 174.600 0.032 0.000 1.157 157 S CA -0.840 57.395 58.200 0.057 0.000 0.824 157 S CB 1.358 64.569 63.200 0.019 0.000 1.126 157 S HN 0.718 nan 8.310 nan 0.000 0.464 158 c N 1.484 120.098 118.600 0.023 0.000 2.529 158 c HA 0.605 5.175 4.570 -0.000 0.000 0.329 158 c C 0.670 174.772 174.090 0.020 0.000 1.194 158 c CA -0.672 55.669 56.329 0.020 0.000 1.779 158 c CB 0.787 43.340 42.510 0.073 0.000 2.322 158 c HN 1.022 nan 8.230 nan 0.000 0.500 159 N N 0.441 119.147 118.700 0.010 0.000 2.444 159 N HA 0.160 4.900 4.740 -0.000 0.000 0.255 159 N C -0.286 175.285 175.510 0.101 0.000 1.255 159 N CA -0.030 53.040 53.050 0.033 0.000 0.933 159 N CB 0.413 38.894 38.487 -0.010 0.000 1.143 159 N HN 0.616 nan 8.380 nan 0.000 0.453 160 T N 1.043 115.599 114.554 0.004 0.000 2.800 160 T HA 0.146 4.496 4.350 -0.000 0.000 0.283 160 T C 1.232 175.794 174.700 -0.230 0.000 0.999 160 T CA 1.366 63.370 62.100 -0.160 0.000 1.176 160 T CB -0.253 68.466 68.868 -0.250 0.000 0.973 160 T HN 0.827 nan 8.240 nan 0.000 0.519 161 G N 2.844 111.436 108.800 -0.346 0.000 2.179 161 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 161 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 161 G C -0.298 174.230 174.900 -0.620 0.000 0.990 161 G CA -0.483 44.330 45.100 -0.478 0.000 0.646 161 G HN 0.677 nan 8.290 nan 0.000 0.517 162 Y N -0.291 119.929 120.300 -0.133 0.000 2.536 162 Y HA 0.731 5.281 4.550 0.000 0.000 0.347 162 Y C 0.270 176.143 175.900 -0.045 0.000 1.000 162 Y CA -1.070 56.974 58.100 -0.094 0.000 1.051 162 Y CB 1.891 40.305 38.460 -0.077 0.000 1.259 162 Y HN -0.004 nan 8.280 nan 0.000 0.468 163 K N 2.725 123.222 120.400 0.163 0.000 2.323 163 K HA 0.415 4.735 4.320 -0.000 0.000 0.259 163 K C -1.161 175.622 176.600 0.304 0.000 0.947 163 K CA -0.793 55.609 56.287 0.191 0.000 0.819 163 K CB 1.413 34.063 32.500 0.251 0.000 1.109 163 K HN 0.739 nan 8.250 nan 0.000 0.429 164 L N 4.289 125.603 121.223 0.153 0.000 2.499 164 L HA 0.185 4.525 4.340 -0.000 0.000 0.273 164 L C -1.281 175.653 176.870 0.106 0.000 1.195 164 L CA 0.342 55.262 54.840 0.134 0.000 0.882 164 L CB 0.108 42.198 42.059 0.050 0.000 1.133 164 L HN 0.499 nan 8.230 nan 0.000 0.483 165 F N 4.792 124.736 119.950 -0.010 0.000 2.553 165 F HA 0.707 5.234 4.527 -0.000 0.000 0.335 165 F C 0.597 176.392 175.800 -0.008 0.000 1.148 165 F CA 0.295 58.291 58.000 -0.007 0.000 0.963 165 F CB 1.472 40.464 39.000 -0.013 0.000 1.217 165 F HN 0.708 nan 8.300 nan 0.000 0.441 166 G N 1.217 110.061 108.800 0.073 0.000 2.255 166 G HA2 0.003 3.963 3.960 -0.000 0.000 0.216 166 G HA3 0.003 3.963 3.960 -0.000 0.000 0.216 166 G C -1.027 173.919 174.900 0.077 0.000 1.307 166 G CA -0.891 44.252 45.100 0.072 0.000 1.162 166 G HN 0.518 nan 8.290 nan 0.000 0.494 167 S N 0.140 115.916 115.700 0.125 0.000 2.572 167 S HA 0.444 4.914 4.470 -0.000 0.000 0.279 167 S C 1.594 176.377 174.600 0.305 0.000 1.341 167 S CA 0.678 58.994 58.200 0.193 0.000 1.043 167 S CB 1.381 64.732 63.200 0.253 0.000 0.887 167 S HN 1.528 nan 8.310 nan 0.000 0.516 168 T N -2.017 112.638 114.554 0.167 0.000 3.022 168 T HA 0.266 4.616 4.350 -0.000 0.000 0.250 168 T C 0.557 175.121 174.700 -0.227 0.000 1.060 168 T CA 0.202 62.354 62.100 0.086 0.000 1.013 168 T CB -0.161 68.710 68.868 0.005 0.000 0.982 168 T HN 0.679 nan 8.240 nan 0.000 0.508 169 S N -0.416 115.108 115.700 -0.293 0.000 2.625 169 S HA 0.727 5.197 4.470 -0.000 0.000 0.271 169 S C -1.244 173.158 174.600 -0.329 0.000 1.161 169 S CA -0.770 57.065 58.200 -0.610 0.000 0.820 169 S CB 1.990 64.983 63.200 -0.346 0.000 1.137 169 S HN 0.139 nan 8.310 nan 0.000 0.470 170 S N 0.158 115.644 115.700 -0.357 0.000 2.572 170 S HA 0.712 5.182 4.470 -0.000 0.000 0.274 170 S C -1.907 172.783 174.600 0.150 0.000 1.150 170 S CA -0.582 57.653 58.200 0.059 0.000 0.944 170 S CB 0.426 63.726 63.200 0.168 0.000 1.071 170 S HN 0.533 nan 8.310 nan 0.000 0.479 171 F N 2.212 122.323 119.950 0.267 0.000 2.421 171 F HA 0.427 4.954 4.527 0.000 0.000 0.337 171 F C 0.717 176.652 175.800 0.225 0.000 1.105 171 F CA -0.498 57.638 58.000 0.226 0.000 1.049 171 F CB 1.162 40.213 39.000 0.085 0.000 1.139 171 F HN 0.558 nan 8.300 nan 0.000 0.479 172 c N 7.018 125.724 118.600 0.176 0.000 2.345 172 c HA 0.558 5.128 4.570 -0.000 0.000 0.349 172 c C -0.421 173.704 174.090 0.058 0.000 1.130 172 c CA -0.628 55.566 56.329 -0.225 0.000 1.574 172 c CB -2.382 39.785 42.510 -0.572 0.000 2.108 172 c HN 0.495 nan 8.230 nan 0.000 0.516 173 L N 6.390 127.672 121.223 0.098 0.000 2.358 173 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 173 L C 0.444 177.378 176.870 0.107 0.000 1.032 173 L CA -0.774 54.183 54.840 0.195 0.000 0.805 173 L CB 0.870 43.003 42.059 0.124 0.000 1.253 173 L HN 0.529 nan 8.230 nan 0.000 0.452 174 I N 1.236 121.854 120.570 0.080 0.000 2.379 174 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 174 I C -0.260 175.814 176.117 -0.072 0.000 1.063 174 I CA 0.375 61.583 61.300 -0.152 0.000 1.351 174 I CB 0.874 38.691 38.000 -0.305 0.000 1.410 174 I HN 0.617 nan 8.210 nan 0.000 0.505 175 S N 6.427 122.078 115.700 -0.082 0.000 2.594 175 S HA 0.637 5.107 4.470 -0.000 0.000 0.322 175 S C 0.653 175.221 174.600 -0.052 0.000 1.085 175 S CA 0.318 58.492 58.200 -0.044 0.000 1.116 175 S CB 0.574 63.760 63.200 -0.024 0.000 0.979 175 S HN 1.297 nan 8.310 nan 0.000 0.465 176 G N 4.703 113.478 108.800 -0.042 0.000 2.793 176 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.334 176 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.334 176 G C 1.200 176.068 174.900 -0.055 0.000 1.186 176 G CA 1.079 46.156 45.100 -0.038 0.000 0.960 176 G HN 1.776 nan 8.290 nan 0.000 0.562 177 S N 0.289 115.956 115.700 -0.054 0.000 2.548 177 S HA 0.542 5.012 4.470 -0.000 0.000 0.215 177 S C 0.984 175.531 174.600 -0.088 0.000 0.976 177 S CA 1.345 59.509 58.200 -0.060 0.000 0.908 177 S CB 0.102 63.277 63.200 -0.041 0.000 0.781 177 S HN 2.158 nan 8.310 nan 0.000 0.519 178 S N 0.451 116.085 115.700 -0.110 0.000 3.497 178 S HA 0.676 5.146 4.470 -0.000 0.000 0.319 178 S C -0.991 173.490 174.600 -0.198 0.000 1.195 178 S CA -0.226 57.883 58.200 -0.152 0.000 1.118 178 S CB 0.737 63.868 63.200 -0.116 0.000 1.495 178 S HN 0.789 nan 8.310 nan 0.000 0.655 179 V N -0.300 119.491 119.914 -0.204 0.000 2.495 179 V HA 0.940 5.060 4.120 -0.000 0.000 0.298 179 V C -1.019 174.951 176.094 -0.207 0.000 1.031 179 V CA -0.409 61.764 62.300 -0.212 0.000 0.871 179 V CB 0.801 32.487 31.823 -0.230 0.000 0.988 179 V HN 0.946 nan 8.190 nan 0.000 0.432 180 Q N 2.539 122.230 119.800 -0.180 0.000 2.379 180 Q HA 0.555 4.895 4.340 -0.000 0.000 0.278 180 Q C -1.631 174.286 176.000 -0.139 0.000 1.068 180 Q CA -0.432 55.268 55.803 -0.171 0.000 0.816 180 Q CB 2.186 30.902 28.738 -0.037 0.000 1.387 180 Q HN 0.835 nan 8.270 nan 0.000 0.413 181 W N 2.442 123.790 121.300 0.079 0.000 2.322 181 W HA 0.072 4.732 4.660 -0.000 0.000 0.328 181 W C 1.617 178.202 176.519 0.111 0.000 1.395 181 W CA 0.578 57.985 57.345 0.102 0.000 1.267 181 W CB 0.602 30.124 29.460 0.103 0.000 1.259 181 W HN 0.870 nan 8.180 nan 0.000 0.560 182 S N 1.084 117.007 115.700 0.371 0.000 2.374 182 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 182 S C 0.273 175.017 174.600 0.239 0.000 1.037 182 S CA 1.187 59.544 58.200 0.262 0.000 1.024 182 S CB -0.172 63.193 63.200 0.275 0.000 0.861 182 S HN 0.508 nan 8.310 nan 0.000 0.456 183 D N 2.389 122.961 120.400 0.286 0.000 2.342 183 D HA 0.479 5.119 4.640 -0.000 0.000 0.243 183 D C -2.733 173.695 176.300 0.213 0.000 1.019 183 D CA -1.631 52.505 54.000 0.228 0.000 0.864 183 D CB 1.904 42.846 40.800 0.237 0.000 1.315 183 D HN 0.242 nan 8.370 nan 0.000 0.468 184 P HA 0.147 nan 4.420 nan 0.000 0.274 184 P C -0.274 176.995 177.300 -0.053 0.000 1.256 184 P CA -0.698 62.433 63.100 0.052 0.000 0.795 184 P CB 0.926 32.645 31.700 0.032 0.000 1.038 185 L N 3.142 124.252 121.223 -0.188 0.000 2.410 185 L HA 0.247 4.587 4.340 -0.000 0.000 0.273 185 L C -1.520 175.136 176.870 -0.356 0.000 1.144 185 L CA -1.294 53.267 54.840 -0.465 0.000 0.863 185 L CB -0.766 41.052 42.059 -0.402 0.000 1.140 185 L HN 0.368 nan 8.230 nan 0.000 0.463 186 P HA 0.126 nan 4.420 nan 0.000 0.277 186 P C -0.919 176.290 177.300 -0.151 0.000 1.276 186 P CA -0.533 62.451 63.100 -0.193 0.000 0.788 186 P CB 0.714 32.343 31.700 -0.119 0.000 1.114 187 E N -1.174 119.013 120.200 -0.022 0.000 2.212 187 E HA 0.355 4.705 4.350 -0.000 0.000 0.268 187 E C -1.164 175.466 176.600 0.049 0.000 0.902 187 E CA -0.730 55.661 56.400 -0.014 0.000 0.779 187 E CB 1.251 30.948 29.700 -0.005 0.000 1.172 187 E HN 0.297 nan 8.360 nan 0.000 0.409 188 c N 5.738 124.336 118.600 -0.002 0.000 2.185 188 c HA 0.364 4.934 4.570 -0.000 0.000 0.357 188 c C 0.432 174.590 174.090 0.114 0.000 1.053 188 c CA -0.875 55.486 56.329 0.054 0.000 1.552 188 c CB -1.402 41.072 42.510 -0.061 0.000 1.679 188 c HN 0.577 nan 8.230 nan 0.000 0.453 189 R N 1.636 122.188 120.500 0.086 0.000 3.073 189 R HA 0.156 4.496 4.340 -0.000 0.000 0.290 189 R C 0.384 176.716 176.300 0.053 0.000 1.130 189 R CA 0.179 56.251 56.100 -0.048 0.000 1.186 189 R CB 0.219 30.317 30.300 -0.336 0.000 1.166 189 R HN 0.654 nan 8.270 nan 0.000 0.563 190 E N 1.166 121.216 120.200 -0.250 0.000 2.191 190 E HA 0.200 4.550 4.350 -0.000 0.000 0.263 190 E C -0.547 175.583 176.600 -0.784 0.000 0.881 190 E CA -0.623 55.433 56.400 -0.574 0.000 0.757 190 E CB 0.964 30.306 29.700 -0.598 0.000 1.147 190 E HN 0.267 nan 8.360 nan 0.000 0.414 191 I N 4.711 124.920 120.570 -0.602 0.000 2.436 191 I HA 0.085 4.255 4.170 -0.000 0.000 0.289 191 I C -0.361 175.493 176.117 -0.439 0.000 1.083 191 I CA -0.011 61.038 61.300 -0.419 0.000 1.372 191 I CB -0.960 36.885 38.000 -0.258 0.000 1.408 191 I HN 0.435 nan 8.210 nan 0.000 0.516 192 Y N 4.555 124.788 120.300 -0.111 0.000 2.361 192 Y HA 0.312 4.862 4.550 0.000 0.000 0.332 192 Y C 0.733 176.579 175.900 -0.090 0.000 1.101 192 Y CA -0.569 57.486 58.100 -0.076 0.000 1.137 192 Y CB 1.263 39.688 38.460 -0.059 0.000 1.207 192 Y HN 0.521 nan 8.280 nan 0.000 0.463 193 c N 5.535 124.142 118.600 0.012 0.000 2.595 193 c HA 0.317 4.887 4.570 -0.000 0.000 0.384 193 c C -1.678 172.419 174.090 0.013 0.000 1.289 193 c CA -1.100 55.081 56.329 -0.247 0.000 2.372 193 c CB -0.070 41.864 42.510 -0.961 0.000 2.593 193 c HN 0.592 nan 8.230 nan 0.000 0.639 194 P HA 0.166 nan 4.420 nan 0.000 0.269 194 P C -0.737 176.856 177.300 0.489 0.000 1.215 194 P CA 0.136 63.376 63.100 0.233 0.000 0.780 194 P CB 0.345 32.171 31.700 0.210 0.000 0.898 195 A N 4.366 127.412 122.820 0.377 0.000 2.567 195 A HA 0.220 4.540 4.320 -0.000 0.000 0.240 195 A C -1.605 176.173 177.584 0.323 0.000 1.053 195 A CA -0.732 51.529 52.037 0.372 0.000 0.755 195 A CB -1.488 17.636 19.000 0.208 0.000 0.978 195 A HN 0.464 nan 8.150 nan 0.000 0.507 196 P HA 0.159 nan 4.420 nan 0.000 0.269 196 P C -2.687 174.507 177.300 -0.178 0.000 1.211 196 P CA -0.792 62.027 63.100 -0.469 0.000 0.781 196 P CB -0.376 30.830 31.700 -0.822 0.000 0.877 197 P HA 0.207 nan 4.420 nan 0.000 0.290 197 P C -0.307 177.006 177.300 0.022 0.000 1.276 197 P CA -0.281 62.785 63.100 -0.055 0.000 0.808 197 P CB 0.654 32.302 31.700 -0.086 0.000 0.966 198 Q N 1.905 121.714 119.800 0.014 0.000 2.340 198 Q HA 0.380 4.720 4.340 -0.000 0.000 0.249 198 Q C 0.352 176.348 176.000 -0.007 0.000 0.957 198 Q CA -0.225 55.599 55.803 0.035 0.000 0.882 198 Q CB 0.945 29.685 28.738 0.003 0.000 1.235 198 Q HN 0.530 nan 8.270 nan 0.000 0.439 199 I N -1.927 118.639 120.570 -0.007 0.000 2.530 199 I HA 0.432 4.602 4.170 -0.000 0.000 0.297 199 I C -0.138 175.918 176.117 -0.101 0.000 1.011 199 I CA -1.198 60.046 61.300 -0.094 0.000 1.107 199 I CB 1.827 39.712 38.000 -0.192 0.000 1.285 199 I HN 0.197 nan 8.210 nan 0.000 0.436 200 D N 4.946 125.276 120.400 -0.117 0.000 2.493 200 D HA 0.017 4.657 4.640 -0.000 0.000 0.240 200 D C 0.477 176.633 176.300 -0.241 0.000 1.142 200 D CA 1.063 54.978 54.000 -0.143 0.000 0.872 200 D CB 0.255 40.992 40.800 -0.105 0.000 1.173 200 D HN 0.777 nan 8.370 nan 0.000 0.467 201 N N 1.316 119.804 118.700 -0.355 0.000 2.708 201 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 201 N C 0.159 175.379 175.510 -0.482 0.000 1.123 201 N CA 1.317 53.942 53.050 -0.708 0.000 0.739 201 N CB -1.405 36.230 38.487 -1.420 0.000 1.113 201 N HN 0.500 nan 8.380 nan 0.000 0.561 202 G N -0.401 108.257 108.800 -0.236 0.000 2.725 202 G HA2 0.791 4.751 3.960 -0.000 0.000 0.288 202 G HA3 0.791 4.751 3.960 -0.000 0.000 0.288 202 G C -0.661 174.221 174.900 -0.029 0.000 1.399 202 G CA -0.554 44.483 45.100 -0.104 0.000 0.859 202 G HN 0.289 nan 8.290 nan 0.000 0.479 203 I N -2.592 117.997 120.570 0.031 0.000 3.095 203 I HA 0.692 4.862 4.170 -0.000 0.000 0.310 203 I C -0.964 175.159 176.117 0.011 0.000 1.196 203 I CA -1.394 59.918 61.300 0.020 0.000 0.985 203 I CB 2.345 40.338 38.000 -0.013 0.000 1.250 203 I HN 0.382 nan 8.210 nan 0.000 0.446 204 I N 2.729 123.235 120.570 -0.106 0.000 2.315 204 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 204 I C -0.132 175.883 176.117 -0.169 0.000 1.006 204 I CA -0.411 60.701 61.300 -0.314 0.000 1.265 204 I CB 1.242 38.995 38.000 -0.412 0.000 1.387 204 I HN 0.601 nan 8.210 nan 0.000 0.475 205 Q N 4.819 124.530 119.800 -0.148 0.000 2.281 205 Q HA 0.222 4.562 4.340 -0.000 0.000 0.267 205 Q C 0.835 176.800 176.000 -0.058 0.000 1.053 205 Q CA 0.079 55.839 55.803 -0.072 0.000 0.905 205 Q CB 0.938 29.650 28.738 -0.044 0.000 1.195 205 Q HN 0.977 nan 8.270 nan 0.000 0.398 206 G N 3.074 111.852 108.800 -0.037 0.000 2.350 206 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.298 206 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.298 206 G C -0.115 174.785 174.900 0.000 0.000 1.037 206 G CA 0.326 45.413 45.100 -0.021 0.000 1.074 206 G HN 0.700 nan 8.290 nan 0.000 0.511 207 E N -0.420 119.777 120.200 -0.006 0.000 2.452 207 E HA 0.302 4.652 4.350 -0.000 0.000 0.261 207 E C 1.122 177.725 176.600 0.006 0.000 0.987 207 E CA 0.054 56.484 56.400 0.050 0.000 0.926 207 E CB 0.395 30.102 29.700 0.011 0.000 0.934 207 E HN 0.570 nan 8.360 nan 0.000 0.452 208 R N 1.831 122.313 120.500 -0.030 0.000 2.691 208 R HA 0.105 4.445 4.340 -0.000 0.000 0.259 208 R C 0.757 176.857 176.300 -0.333 0.000 1.048 208 R CA -0.349 55.558 56.100 -0.320 0.000 1.086 208 R CB 0.659 30.550 30.300 -0.681 0.000 1.166 208 R HN 0.630 nan 8.270 nan 0.000 0.526 209 D N -0.460 119.706 120.400 -0.389 0.000 2.123 209 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 209 D C -0.044 175.824 176.300 -0.720 0.000 0.976 209 D CA 1.432 55.119 54.000 -0.522 0.000 0.831 209 D CB -0.038 40.409 40.800 -0.588 0.000 0.974 209 D HN 0.488 nan 8.370 nan 0.000 0.469 210 H N -2.245 116.607 119.070 -0.363 0.000 2.806 210 H HA 0.449 5.005 4.556 -0.000 0.000 0.367 210 H C -1.337 173.801 175.328 -0.317 0.000 1.136 210 H CA -0.876 54.959 56.048 -0.355 0.000 1.178 210 H CB 1.633 30.960 29.762 -0.726 0.000 1.718 210 H HN -0.126 nan 8.280 nan 0.000 0.540 211 Y N 0.652 121.112 120.300 0.267 0.000 2.350 211 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 211 Y C 0.709 176.740 175.900 0.218 0.000 0.961 211 Y CA -0.725 57.523 58.100 0.247 0.000 1.100 211 Y CB 1.965 40.617 38.460 0.320 0.000 1.179 211 Y HN 0.796 nan 8.280 nan 0.000 0.454 212 G N 0.788 109.766 108.800 0.296 0.000 2.613 212 G HA2 0.198 4.158 3.960 -0.000 0.000 0.303 212 G HA3 0.198 4.158 3.960 -0.000 0.000 0.303 212 G C -1.478 173.483 174.900 0.101 0.000 1.312 212 G CA -0.758 44.422 45.100 0.133 0.000 1.036 212 G HN 0.586 nan 8.290 nan 0.000 0.513 213 Y N 0.717 120.959 120.300 -0.098 0.000 2.865 213 Y HA 0.061 4.611 4.550 -0.000 0.000 0.338 213 Y C 1.493 177.415 175.900 0.037 0.000 1.269 213 Y CA 0.809 58.875 58.100 -0.057 0.000 1.585 213 Y CB 0.280 38.680 38.460 -0.099 0.000 1.224 213 Y HN 0.663 nan 8.280 nan 0.000 0.554 214 R N 0.838 121.162 120.500 -0.294 0.000 3.415 214 R HA -0.245 4.095 4.340 -0.000 0.000 0.433 214 R C -0.078 176.230 176.300 0.013 0.000 0.524 214 R CA 1.374 57.317 56.100 -0.263 0.000 1.484 214 R CB -1.476 28.515 30.300 -0.515 0.000 2.053 214 R HN 0.905 nan 8.270 nan 0.000 0.346 215 Q N 0.833 120.699 119.800 0.110 0.000 2.349 215 Q HA 0.248 4.588 4.340 -0.000 0.000 0.287 215 Q C 0.342 176.550 176.000 0.347 0.000 1.044 215 Q CA 0.877 56.826 55.803 0.243 0.000 0.918 215 Q CB 0.810 29.768 28.738 0.366 0.000 1.242 215 Q HN 0.219 nan 8.270 nan 0.000 0.405 216 S N 1.217 117.097 115.700 0.301 0.000 2.532 216 S HA 0.579 5.049 4.470 -0.000 0.000 0.301 216 S C -1.021 173.673 174.600 0.156 0.000 1.083 216 S CA -0.872 57.483 58.200 0.259 0.000 1.025 216 S CB 1.726 65.029 63.200 0.171 0.000 1.056 216 S HN 0.473 nan 8.310 nan 0.000 0.494 217 V N 3.045 122.938 119.914 -0.034 0.000 2.409 217 V HA 0.709 4.829 4.120 -0.000 0.000 0.291 217 V C -0.408 175.552 176.094 -0.223 0.000 1.020 217 V CA -0.154 62.000 62.300 -0.244 0.000 0.848 217 V CB 1.219 32.629 31.823 -0.687 0.000 0.990 217 V HN 0.889 nan 8.190 nan 0.000 0.430 218 T N 6.878 121.323 114.554 -0.180 0.000 2.806 218 T HA 0.565 4.915 4.350 -0.000 0.000 0.290 218 T C -0.836 173.755 174.700 -0.181 0.000 0.966 218 T CA 0.310 62.363 62.100 -0.078 0.000 1.060 218 T CB 0.616 69.458 68.868 -0.044 0.000 0.927 218 T HN 0.682 nan 8.240 nan 0.000 0.485 219 Y N 1.010 121.367 120.300 0.096 0.000 2.419 219 Y HA 0.623 5.173 4.550 -0.000 0.000 0.328 219 Y C 0.346 176.306 175.900 0.100 0.000 1.162 219 Y CA -0.826 57.296 58.100 0.037 0.000 1.174 219 Y CB 1.533 39.969 38.460 -0.039 0.000 1.228 219 Y HN 0.738 nan 8.280 nan 0.000 0.473 220 A N 1.154 124.092 122.820 0.198 0.000 2.455 220 A HA 0.636 4.956 4.320 -0.000 0.000 0.300 220 A C -1.472 176.155 177.584 0.072 0.000 1.040 220 A CA -0.650 51.469 52.037 0.136 0.000 0.697 220 A CB 0.436 19.500 19.000 0.107 0.000 1.265 220 A HN 0.798 nan 8.150 nan 0.000 0.407 221 c N 1.984 120.612 118.600 0.048 0.000 2.405 221 c HA 0.456 5.026 4.570 -0.000 0.000 0.365 221 c C 0.851 174.971 174.090 0.049 0.000 1.233 221 c CA -0.646 55.700 56.329 0.028 0.000 2.230 221 c CB 0.295 42.840 42.510 0.058 0.000 2.443 221 c HN 0.926 nan 8.230 nan 0.000 0.556 222 N N 1.443 120.140 118.700 -0.005 0.000 2.288 222 N HA 0.107 4.847 4.740 -0.000 0.000 0.237 222 N C -0.087 175.575 175.510 0.254 0.000 1.311 222 N CA -0.066 53.016 53.050 0.053 0.000 0.909 222 N CB 0.303 38.727 38.487 -0.106 0.000 1.167 222 N HN 0.630 nan 8.380 nan 0.000 0.476 223 K N -0.128 120.405 120.400 0.221 0.000 2.451 223 K HA 0.174 4.494 4.320 -0.000 0.000 0.280 223 K C 0.716 177.455 176.600 0.232 0.000 1.020 223 K CA 0.675 57.073 56.287 0.186 0.000 1.008 223 K CB -0.160 32.406 32.500 0.110 0.000 0.917 223 K HN 0.670 nan 8.250 nan 0.000 0.478 224 G N 3.001 111.837 108.800 0.061 0.000 2.143 224 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.249 224 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.249 224 G C -0.476 174.168 174.900 -0.427 0.000 0.981 224 G CA 0.123 45.121 45.100 -0.169 0.000 0.665 224 G HN 0.483 nan 8.290 nan 0.000 0.528 225 F N 0.334 120.278 119.950 -0.010 0.000 2.561 225 F HA 0.705 5.232 4.527 -0.000 0.000 0.321 225 F C 0.577 176.364 175.800 -0.022 0.000 1.065 225 F CA -0.595 57.395 58.000 -0.017 0.000 0.934 225 F CB 2.289 41.278 39.000 -0.018 0.000 1.215 225 F HN -0.047 nan 8.300 nan 0.000 0.471 226 T N 3.081 117.714 114.554 0.133 0.000 2.823 226 T HA 0.408 4.758 4.350 -0.000 0.000 0.279 226 T C -0.491 174.232 174.700 0.039 0.000 0.998 226 T CA -0.611 61.521 62.100 0.054 0.000 0.994 226 T CB 1.324 70.199 68.868 0.012 0.000 0.960 226 T HN 0.576 nan 8.240 nan 0.000 0.448 227 M N 4.742 124.336 119.600 -0.009 0.000 2.146 227 M HA 0.481 4.961 4.480 -0.000 0.000 0.357 227 M C -1.264 174.999 176.300 -0.063 0.000 1.261 227 M CA -0.287 54.976 55.300 -0.061 0.000 1.106 227 M CB 0.114 32.629 32.600 -0.141 0.000 1.612 227 M HN 0.524 nan 8.290 nan 0.000 0.470 228 I N 5.821 126.351 120.570 -0.066 0.000 2.537 228 I HA 0.658 4.828 4.170 -0.000 0.000 0.276 228 I C 0.172 176.245 176.117 -0.072 0.000 1.063 228 I CA -0.457 60.810 61.300 -0.056 0.000 1.144 228 I CB 0.524 38.501 38.000 -0.038 0.000 1.252 228 I HN 0.989 nan 8.210 nan 0.000 0.480 229 G N 5.076 113.834 108.800 -0.071 0.000 2.339 229 G HA2 0.011 3.971 3.960 -0.000 0.000 0.275 229 G HA3 0.011 3.971 3.960 -0.000 0.000 0.275 229 G C -1.303 173.563 174.900 -0.057 0.000 1.323 229 G CA -0.840 44.219 45.100 -0.068 0.000 0.927 229 G HN 0.346 nan 8.290 nan 0.000 0.486 230 E N -0.141 120.038 120.200 -0.035 0.000 2.354 230 E HA 0.218 4.568 4.350 -0.000 0.000 0.269 230 E C 0.711 177.340 176.600 0.049 0.000 1.036 230 E CA -0.663 55.753 56.400 0.026 0.000 0.876 230 E CB 1.257 30.991 29.700 0.056 0.000 1.009 230 E HN 0.539 nan 8.360 nan 0.000 0.416 231 H N 1.032 120.136 119.070 0.056 0.000 2.395 231 H HA -0.038 4.518 4.556 0.000 0.000 0.299 231 H C 0.628 176.034 175.328 0.130 0.000 1.070 231 H CA 1.066 57.162 56.048 0.080 0.000 1.356 231 H CB 0.572 30.369 29.762 0.058 0.000 1.401 231 H HN 0.472 nan 8.280 nan 0.000 0.524 232 S N -0.334 115.530 115.700 0.274 0.000 2.661 232 S HA 0.615 5.085 4.470 -0.000 0.000 0.285 232 S C -0.402 174.321 174.600 0.205 0.000 1.138 232 S CA -0.895 57.435 58.200 0.217 0.000 0.855 232 S CB 2.444 65.728 63.200 0.140 0.000 1.136 232 S HN 0.268 nan 8.310 nan 0.000 0.484 233 I N -1.004 119.675 120.570 0.181 0.000 2.769 233 I HA 0.796 4.966 4.170 -0.000 0.000 0.298 233 I C -1.465 174.856 176.117 0.340 0.000 1.128 233 I CA -1.403 60.018 61.300 0.202 0.000 1.031 233 I CB 1.887 39.937 38.000 0.085 0.000 1.235 233 I HN 0.901 nan 8.210 nan 0.000 0.423 234 Y N 2.807 123.274 120.300 0.278 0.000 2.587 234 Y HA 0.724 5.274 4.550 0.000 0.000 0.337 234 Y C -0.400 175.670 175.900 0.283 0.000 1.065 234 Y CA -1.846 56.427 58.100 0.288 0.000 1.126 234 Y CB 0.908 39.430 38.460 0.102 0.000 1.279 234 Y HN 0.809 nan 8.280 nan 0.000 0.489 235 c N 3.729 122.423 118.600 0.156 0.000 2.373 235 c HA 0.618 5.188 4.570 -0.000 0.000 0.354 235 c C 0.433 174.495 174.090 -0.047 0.000 1.249 235 c CA 0.219 56.378 56.329 -0.283 0.000 1.784 235 c CB -1.644 40.632 42.510 -0.390 0.000 2.408 235 c HN 0.960 nan 8.230 nan 0.000 0.542 236 T N 3.174 117.666 114.554 -0.103 0.000 2.867 236 T HA 0.564 4.914 4.350 -0.000 0.000 0.282 236 T C -0.223 174.525 174.700 0.080 0.000 1.000 236 T CA -0.615 61.538 62.100 0.088 0.000 1.042 236 T CB 1.482 70.352 68.868 0.003 0.000 0.973 236 T HN 0.505 nan 8.240 nan 0.000 0.465 237 V N 2.861 122.889 119.914 0.190 0.000 2.804 237 V HA 0.303 4.423 4.120 -0.000 0.000 0.360 237 V C 0.178 176.223 176.094 -0.081 0.000 1.282 237 V CA -0.843 61.448 62.300 -0.015 0.000 1.274 237 V CB -1.169 30.590 31.823 -0.106 0.000 1.415 237 V HN 0.870 nan 8.190 nan 0.000 0.610 238 N N 2.980 121.663 118.700 -0.029 0.000 2.422 238 N HA 0.416 5.156 4.740 -0.000 0.000 0.264 238 N C -0.237 175.249 175.510 -0.040 0.000 1.063 238 N CA -0.190 52.839 53.050 -0.036 0.000 0.959 238 N CB 0.580 39.063 38.487 -0.007 0.000 1.087 238 N HN 0.620 nan 8.380 nan 0.000 0.483 239 N N 1.666 120.339 118.700 -0.046 0.000 2.710 239 N HA 0.263 5.003 4.740 -0.000 0.000 0.244 239 N C -1.292 174.186 175.510 -0.054 0.000 1.321 239 N CA -0.547 52.473 53.050 -0.050 0.000 0.758 239 N CB 0.986 39.452 38.487 -0.035 0.000 1.284 239 N HN 0.302 nan 8.380 nan 0.000 0.530 240 D N -0.718 119.639 120.400 -0.072 0.000 2.911 240 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 240 D C -0.695 175.573 176.300 -0.053 0.000 1.041 240 D CA 1.305 55.268 54.000 -0.061 0.000 1.013 240 D CB -0.573 40.201 40.800 -0.043 0.000 1.093 240 D HN 0.807 nan 8.370 nan 0.000 0.431 241 E N -0.447 119.718 120.200 -0.057 0.000 2.272 241 E HA 0.574 4.924 4.350 -0.000 0.000 0.269 241 E C -0.044 176.512 176.600 -0.072 0.000 0.877 241 E CA -0.589 55.781 56.400 -0.050 0.000 0.755 241 E CB 1.469 31.150 29.700 -0.032 0.000 1.192 241 E HN 0.092 nan 8.360 nan 0.000 0.422 242 G N 2.827 111.573 108.800 -0.089 0.000 2.377 242 G HA2 0.418 4.378 3.960 -0.000 0.000 0.299 242 G HA3 0.418 4.378 3.960 -0.000 0.000 0.299 242 G C -0.922 173.868 174.900 -0.183 0.000 1.150 242 G CA -0.217 44.798 45.100 -0.141 0.000 0.847 242 G HN 0.539 nan 8.290 nan 0.000 0.501 243 E N 1.590 121.648 120.200 -0.236 0.000 2.335 243 E HA 0.162 4.512 4.350 -0.000 0.000 0.280 243 E C -1.422 175.000 176.600 -0.298 0.000 0.918 243 E CA -1.025 55.235 56.400 -0.233 0.000 0.765 243 E CB 1.432 31.080 29.700 -0.087 0.000 1.218 243 E HN 0.486 nan 8.360 nan 0.000 0.425 244 W N 2.885 124.151 121.300 -0.056 0.000 2.223 244 W HA 0.019 4.679 4.660 -0.000 0.000 0.334 244 W C 2.062 178.468 176.519 -0.187 0.000 1.334 244 W CA 0.543 57.819 57.345 -0.115 0.000 1.246 244 W CB 1.036 30.447 29.460 -0.083 0.000 1.184 244 W HN 0.761 nan 8.180 nan 0.000 0.563 245 S N 1.923 117.563 115.700 -0.099 0.000 2.381 245 S HA -0.089 4.381 4.470 -0.000 0.000 0.230 245 S C 0.929 175.463 174.600 -0.109 0.000 1.052 245 S CA 1.159 59.158 58.200 -0.336 0.000 1.068 245 S CB -0.659 62.008 63.200 -0.888 0.000 0.918 245 S HN 0.718 nan 8.310 nan 0.000 0.448 246 G N 0.847 109.635 108.800 -0.019 0.000 2.753 246 G HA2 0.595 4.555 3.960 -0.000 0.000 0.303 246 G HA3 0.595 4.555 3.960 -0.000 0.000 0.303 246 G C -3.312 171.587 174.900 -0.002 0.000 1.242 246 G CA -0.712 44.385 45.100 -0.005 0.000 0.810 246 G HN 0.313 nan 8.290 nan 0.000 0.515 247 P HA 0.394 nan 4.420 nan 0.000 0.288 247 P C -2.491 174.714 177.300 -0.157 0.000 1.267 247 P CA -1.150 61.900 63.100 -0.083 0.000 0.815 247 P CB 1.340 32.996 31.700 -0.073 0.000 0.989 248 P HA 0.201 nan 4.420 nan 0.000 0.271 248 P C -2.420 174.616 177.300 -0.440 0.000 1.244 248 P CA -1.091 61.683 63.100 -0.543 0.000 0.793 248 P CB -0.938 30.287 31.700 -0.793 0.000 0.984 249 P HA 0.250 nan 4.420 nan 0.000 0.278 249 P C -0.442 176.701 177.300 -0.261 0.000 1.258 249 P CA -0.248 62.672 63.100 -0.301 0.000 0.811 249 P CB 0.992 32.542 31.700 -0.249 0.000 1.063 250 E N 0.195 120.298 120.200 -0.161 0.000 2.266 250 E HA 0.286 4.636 4.350 -0.000 0.000 0.277 250 E C -1.034 175.520 176.600 -0.076 0.000 1.018 250 E CA -0.590 55.742 56.400 -0.113 0.000 0.840 250 E CB 0.689 30.346 29.700 -0.072 0.000 1.082 250 E HN 0.360 nan 8.360 nan 0.000 0.395 251 c N 5.179 123.750 118.600 -0.049 0.000 2.248 251 c HA 0.353 4.923 4.570 -0.000 0.000 0.320 251 c C 0.280 174.469 174.090 0.166 0.000 1.065 251 c CA -0.568 55.776 56.329 0.024 0.000 1.558 251 c CB -0.962 41.511 42.510 -0.061 0.000 1.787 251 c HN 0.642 nan 8.230 nan 0.000 0.426 252 R N 1.507 122.090 120.500 0.139 0.000 2.347 252 R HA 0.437 4.777 4.340 -0.000 0.000 0.304 252 R C 0.877 177.271 176.300 0.157 0.000 1.072 252 R CA 0.205 56.388 56.100 0.139 0.000 0.980 252 R CB 0.547 30.875 30.300 0.045 0.000 0.986 252 R HN 0.858 nan 8.270 nan 0.000 0.448 253 G N 0.000 108.883 108.800 0.138 0.000 5.446 253 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 253 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 253 G CA 0.000 44.934 45.100 -0.277 0.000 0.502 253 G HN 0.000 nan 8.290 nan 0.000 0.925