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 2dcc_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WPNcPTIKEI RDQGScGSCW AFGAVEAISD RIcIHSNXXV DATA SEQUENCE NVEVSAEDML TccGGEcGDG cNGGFPSGAW NFWTKKGLVS GGLYNSHVGc DATA SEQUENCE RPYSIPPcEH HVNGSRPPcT GEGDTPKcSK TcEPGYSPSY KEDKHFGcSS DATA SEQUENCE YSVANNEKEI MAEIYKNGPV EGAFSVYSDF LLYKSGVYQH VSGEIMGGHA DATA SEQUENCE IRILGWGVEN GTPYWLVGNS WNTDWGDNGF FKILRGQDHC GIESEIVAGM DATA SEQUENCE PcT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.851 176.870 -0.032 0.000 1.165 1 L CA 0.000 54.701 54.840 -0.231 0.000 0.813 1 L CB 0.000 41.907 42.059 -0.252 0.000 0.961 2 P HA 0.198 nan 4.420 nan 0.000 0.272 2 P C 0.207 177.689 177.300 0.302 0.000 1.240 2 P CA -0.373 62.837 63.100 0.183 0.000 0.791 2 P CB 1.188 33.022 31.700 0.224 0.000 0.978 3 E N -0.108 120.202 120.200 0.182 0.000 2.204 3 E HA -0.026 4.324 4.350 -0.001 0.000 0.194 3 E C -0.189 176.555 176.600 0.240 0.000 0.989 3 E CA 0.620 57.123 56.400 0.172 0.000 0.824 3 E CB 0.231 29.968 29.700 0.063 0.000 0.756 3 E HN 0.444 nan 8.360 nan 0.000 0.477 4 S N -1.239 114.516 115.700 0.090 0.000 2.595 4 S HA 0.586 5.055 4.470 -0.001 0.000 0.281 4 S C -1.350 172.985 174.600 -0.441 0.000 1.117 4 S CA -0.718 57.347 58.200 -0.225 0.000 0.873 4 S CB 1.932 65.043 63.200 -0.148 0.000 1.108 4 S HN 0.239 nan 8.310 nan 0.000 0.477 5 F N 1.865 121.190 119.950 -1.041 0.000 2.639 5 F HA 0.430 4.957 4.527 -0.001 0.000 0.326 5 F C -2.098 173.346 175.800 -0.594 0.000 1.150 5 F CA -0.417 57.030 58.000 -0.922 0.000 1.057 5 F CB 1.408 39.441 39.000 -1.612 0.000 1.300 5 F HN 0.531 nan 8.300 nan 0.000 0.486 6 D N 4.623 124.531 120.400 -0.819 0.000 2.469 6 D HA 0.464 5.104 4.640 -0.001 0.000 0.251 6 D C 0.605 176.547 176.300 -0.596 0.000 1.173 6 D CA 0.200 53.916 54.000 -0.474 0.000 0.882 6 D CB 2.074 42.684 40.800 -0.317 0.000 1.129 6 D HN 0.719 nan 8.370 nan 0.000 0.549 7 A N 4.498 127.177 122.820 -0.235 0.000 2.032 7 A HA -0.207 4.112 4.320 -0.001 0.000 0.221 7 A C 2.002 179.633 177.584 0.079 0.000 1.165 7 A CA 1.228 53.319 52.037 0.089 0.000 0.645 7 A CB -0.178 19.115 19.000 0.489 0.000 0.807 7 A HN 0.637 nan 8.150 nan 0.000 0.453 8 R N -0.447 120.043 120.500 -0.016 0.000 2.096 8 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 8 R C 1.944 178.200 176.300 -0.073 0.000 1.127 8 R CA 1.664 57.758 56.100 -0.010 0.000 0.968 8 R CB -0.240 30.026 30.300 -0.056 0.000 0.861 8 R HN 0.706 nan 8.270 nan 0.000 0.440 9 E N -0.033 120.053 120.200 -0.190 0.000 2.190 9 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 9 E C 1.997 178.422 176.600 -0.292 0.000 0.978 9 E CA 0.359 56.628 56.400 -0.218 0.000 0.839 9 E CB 0.209 29.758 29.700 -0.251 0.000 0.787 9 E HN 0.274 nan 8.360 nan 0.000 0.473 10 Q N -0.491 119.027 119.800 -0.470 0.000 2.230 10 Q HA -0.075 4.264 4.340 -0.001 0.000 0.202 10 Q C 0.343 175.955 176.000 -0.646 0.000 0.963 10 Q CA 0.731 56.115 55.803 -0.699 0.000 0.866 10 Q CB 0.344 28.363 28.738 -1.198 0.000 0.931 10 Q HN 0.366 nan 8.270 nan 0.000 0.452 11 W N 1.056 122.281 121.300 -0.125 0.000 2.148 11 W HA 0.280 4.940 4.660 -0.001 0.000 0.288 11 W C -2.069 174.413 176.519 -0.061 0.000 0.920 11 W CA -2.058 55.243 57.345 -0.074 0.000 1.904 11 W CB 0.887 30.318 29.460 -0.049 0.000 2.083 11 W HN 0.065 nan 8.180 nan 0.000 0.398 12 P HA -0.159 nan 4.420 nan 0.000 0.221 12 P C 0.797 178.133 177.300 0.061 0.000 1.145 12 P CA 1.750 64.875 63.100 0.041 0.000 0.795 12 P CB 0.374 32.071 31.700 -0.004 0.000 0.775 13 N N -2.052 116.701 118.700 0.088 0.000 2.383 13 N HA 0.026 4.766 4.740 -0.001 0.000 0.192 13 N C -0.551 174.996 175.510 0.062 0.000 1.141 13 N CA 0.222 53.313 53.050 0.068 0.000 0.851 13 N CB -0.167 38.361 38.487 0.068 0.000 0.976 13 N HN 0.091 nan 8.380 nan 0.000 0.465 14 c N 1.732 120.379 118.600 0.079 0.000 2.621 14 c HA 0.277 4.846 4.570 -0.001 0.000 0.272 14 c C -1.180 172.938 174.090 0.047 0.000 1.119 14 c CA -1.407 54.949 56.329 0.044 0.000 1.593 14 c CB 0.683 43.205 42.510 0.019 0.000 1.749 14 c HN 0.313 nan 8.230 nan 0.000 0.420 15 P HA -0.132 nan 4.420 nan 0.000 0.222 15 P C 1.466 178.790 177.300 0.040 0.000 1.147 15 P CA 1.611 64.736 63.100 0.040 0.000 0.790 15 P CB -0.100 31.619 31.700 0.032 0.000 0.780 16 T N -2.312 112.252 114.554 0.016 0.000 2.962 16 T HA -0.083 4.267 4.350 -0.001 0.000 0.270 16 T C 1.949 176.670 174.700 0.035 0.000 1.088 16 T CA 0.631 62.733 62.100 0.004 0.000 1.127 16 T CB -1.262 67.579 68.868 -0.045 0.000 0.883 16 T HN 0.065 nan 8.240 nan 0.000 0.493 17 I N 0.935 121.538 120.570 0.056 0.000 2.361 17 I HA -0.124 4.045 4.170 -0.001 0.000 0.251 17 I C 2.564 178.785 176.117 0.173 0.000 1.133 17 I CA 1.356 62.718 61.300 0.104 0.000 1.413 17 I CB -0.285 37.789 38.000 0.123 0.000 1.073 17 I HN 0.251 nan 8.210 nan 0.000 0.424 18 K N 0.435 120.929 120.400 0.158 0.000 2.400 18 K HA 0.075 4.395 4.320 -0.001 0.000 0.194 18 K C 0.334 177.105 176.600 0.286 0.000 1.033 18 K CA 0.161 56.585 56.287 0.228 0.000 1.021 18 K CB 0.086 32.663 32.500 0.128 0.000 0.808 18 K HN 0.361 nan 8.250 nan 0.000 0.505 19 E N 1.113 121.407 120.200 0.157 0.000 2.383 19 E HA 0.112 4.462 4.350 -0.001 0.000 0.264 19 E C -0.403 176.202 176.600 0.007 0.000 1.050 19 E CA 0.076 56.528 56.400 0.087 0.000 0.896 19 E CB 0.855 30.576 29.700 0.036 0.000 0.982 19 E HN -0.033 nan 8.360 nan 0.000 0.424 20 I N 2.857 123.409 120.570 -0.029 0.000 2.466 20 I HA 0.280 4.450 4.170 -0.001 0.000 0.289 20 I C 0.259 176.349 176.117 -0.045 0.000 1.026 20 I CA -0.414 60.809 61.300 -0.128 0.000 1.078 20 I CB 1.445 39.339 38.000 -0.178 0.000 1.249 20 I HN 0.449 nan 8.210 nan 0.000 0.429 21 R N 2.894 123.365 120.500 -0.048 0.000 2.719 21 R HA 0.559 4.899 4.340 -0.001 0.000 0.233 21 R C -0.847 175.394 176.300 -0.098 0.000 1.257 21 R CA -0.908 55.190 56.100 -0.005 0.000 1.109 21 R CB 1.177 31.557 30.300 0.133 0.000 1.447 21 R HN 0.404 nan 8.270 nan 0.000 0.537 22 D N 0.662 120.982 120.400 -0.133 0.000 2.542 22 D HA 0.027 4.667 4.640 -0.001 0.000 0.252 22 D C 0.253 176.299 176.300 -0.423 0.000 1.222 22 D CA -0.340 53.556 54.000 -0.172 0.000 0.895 22 D CB 1.524 42.350 40.800 0.044 0.000 1.207 22 D HN 0.584 nan 8.370 nan 0.000 0.558 23 Q N 2.757 122.101 119.800 -0.760 0.000 2.436 23 Q HA 0.168 4.508 4.340 -0.001 0.000 0.209 23 Q C 1.062 177.038 176.000 -0.041 0.000 0.965 23 Q CA 0.577 55.814 55.803 -0.942 0.000 0.910 23 Q CB 0.007 28.221 28.738 -0.874 0.000 0.980 23 Q HN 0.545 nan 8.270 nan 0.000 0.491 24 G N 1.076 109.920 108.800 0.074 0.000 2.645 24 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.246 24 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.246 24 G C -0.476 174.406 174.900 -0.030 0.000 1.322 24 G CA -0.114 45.013 45.100 0.045 0.000 0.898 24 G HN 0.333 nan 8.290 nan 0.000 0.573 25 S N 0.048 115.684 115.700 -0.107 0.000 4.087 25 S HA 0.470 4.939 4.470 -0.001 0.000 0.213 25 S C 0.001 174.566 174.600 -0.059 0.000 1.415 25 S CA 0.499 58.622 58.200 -0.128 0.000 0.893 25 S CB -0.394 62.708 63.200 -0.162 0.000 1.529 25 S HN 1.615 nan 8.310 nan 0.000 0.457 26 c N 1.127 119.721 118.600 -0.009 0.000 3.046 26 c HA 0.614 5.184 4.570 -0.001 0.000 0.388 26 c C 0.749 174.882 174.090 0.071 0.000 1.041 26 c CA -0.719 55.634 56.329 0.041 0.000 1.241 26 c CB 0.370 42.934 42.510 0.089 0.000 1.638 26 c HN 0.681 nan 8.230 nan 0.000 0.539 27 G N 3.819 112.672 108.800 0.088 0.000 3.284 27 G HA2 0.319 4.279 3.960 -0.001 0.000 0.251 27 G HA3 0.319 4.279 3.960 -0.001 0.000 0.251 27 G C 0.807 175.840 174.900 0.222 0.000 0.913 27 G CA 0.504 45.682 45.100 0.131 0.000 1.947 27 G HN 1.452 nan 8.290 nan 0.000 0.635 28 S N -1.075 114.711 115.700 0.144 0.000 2.583 28 S HA -0.028 4.442 4.470 -0.001 0.000 0.239 28 S C 2.112 176.637 174.600 -0.126 0.000 0.966 28 S CA 0.116 58.303 58.200 -0.021 0.000 0.973 28 S CB -0.865 62.388 63.200 0.087 0.000 0.794 28 S HN 0.707 nan 8.310 nan 0.000 0.463 29 C N 0.935 120.268 119.300 0.056 0.000 2.413 29 C HA -0.076 4.384 4.460 -0.001 0.000 0.277 29 C C 2.709 177.678 174.990 -0.035 0.000 1.265 29 C CA 0.515 59.550 59.018 0.029 0.000 1.752 29 C CB -2.068 25.729 27.740 0.096 0.000 1.998 29 C HN 0.892 nan 8.230 nan 0.000 0.489 30 W N 2.717 124.025 121.300 0.013 0.000 2.338 30 W HA -0.060 4.598 4.660 -0.002 0.000 0.304 30 W C 2.204 178.718 176.519 -0.008 0.000 1.212 30 W CA 1.614 58.953 57.345 -0.010 0.000 1.264 30 W CB -1.559 27.872 29.460 -0.048 0.000 1.142 30 W HN 0.476 nan 8.180 nan 0.000 0.512 31 A N 0.513 122.653 122.820 -1.133 0.000 1.897 31 A HA -0.021 4.299 4.320 -0.001 0.000 0.215 31 A C 1.899 179.099 177.584 -0.640 0.000 1.181 31 A CA 1.228 52.585 52.037 -1.132 0.000 0.620 31 A CB -1.305 16.721 19.000 -1.624 0.000 0.821 31 A HN 0.188 nan 8.150 nan 0.000 0.443 32 F N 0.496 120.131 119.950 -0.525 0.000 2.113 32 F HA -0.001 4.526 4.527 -0.000 0.000 0.297 32 F C 2.674 178.296 175.800 -0.298 0.000 1.103 32 F CA 1.281 59.046 58.000 -0.390 0.000 1.248 32 F CB -0.857 37.937 39.000 -0.343 0.000 0.999 32 F HN 0.279 nan 8.300 nan 0.000 0.475 33 G N -0.577 108.188 108.800 -0.058 0.000 2.442 33 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 33 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 33 G C 1.836 176.703 174.900 -0.055 0.000 1.141 33 G CA 0.956 46.031 45.100 -0.042 0.000 0.763 33 G HN 0.477 nan 8.290 nan 0.000 0.554 34 A N 0.603 123.334 122.820 -0.149 0.000 1.840 34 A HA 0.085 4.404 4.320 -0.001 0.000 0.214 34 A C 2.717 179.892 177.584 -0.682 0.000 1.198 34 A CA 2.521 54.311 52.037 -0.412 0.000 0.608 34 A CB -0.981 17.726 19.000 -0.487 0.000 0.839 34 A HN 0.887 nan 8.150 nan 0.000 0.443 35 V N -1.609 117.941 119.914 -0.606 0.000 2.594 35 V HA -0.239 3.881 4.120 -0.001 0.000 0.253 35 V C 1.853 177.653 176.094 -0.490 0.000 1.069 35 V CA 2.434 64.364 62.300 -0.617 0.000 1.082 35 V CB -1.102 30.362 31.823 -0.599 0.000 0.680 35 V HN 0.605 nan 8.190 nan 0.000 0.469 36 E N 1.454 121.437 120.200 -0.361 0.000 2.028 36 E HA -0.032 4.318 4.350 -0.001 0.000 0.191 36 E C 2.435 178.916 176.600 -0.199 0.000 0.988 36 E CA 1.385 57.648 56.400 -0.229 0.000 0.799 36 E CB -0.472 29.150 29.700 -0.130 0.000 0.755 36 E HN 0.682 nan 8.360 nan 0.000 0.447 37 A N 0.977 123.700 122.820 -0.163 0.000 1.933 37 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 37 A C 2.161 179.634 177.584 -0.185 0.000 1.175 37 A CA 1.022 53.034 52.037 -0.041 0.000 0.628 37 A CB -0.563 18.582 19.000 0.241 0.000 0.814 37 A HN 0.146 nan 8.150 nan 0.000 0.444 38 I N -0.364 119.867 120.570 -0.566 0.000 2.315 38 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 38 I C 2.622 178.437 176.117 -0.504 0.000 1.117 38 I CA 1.284 62.072 61.300 -0.854 0.000 1.404 38 I CB -0.230 36.875 38.000 -1.492 0.000 1.071 38 I HN 0.215 nan 8.210 nan 0.000 0.419 39 S N 0.554 116.014 115.700 -0.401 0.000 2.368 39 S HA -0.195 4.275 4.470 -0.001 0.000 0.225 39 S C 1.579 176.072 174.600 -0.178 0.000 1.030 39 S CA 1.506 59.544 58.200 -0.271 0.000 0.999 39 S CB -0.342 62.718 63.200 -0.235 0.000 0.844 39 S HN 0.438 nan 8.310 nan 0.000 0.459 40 D N 1.185 121.493 120.400 -0.152 0.000 2.097 40 D HA -0.067 4.573 4.640 -0.001 0.000 0.195 40 D C 2.137 178.353 176.300 -0.140 0.000 0.989 40 D CA 1.034 54.962 54.000 -0.120 0.000 0.827 40 D CB -0.276 40.476 40.800 -0.081 0.000 0.966 40 D HN 0.323 nan 8.370 nan 0.000 0.456 41 R N 0.081 120.535 120.500 -0.076 0.000 2.115 41 R HA -0.021 4.318 4.340 -0.001 0.000 0.230 41 R C 2.239 178.622 176.300 0.139 0.000 1.111 41 R CA 0.404 56.546 56.100 0.070 0.000 0.976 41 R CB -0.051 30.365 30.300 0.193 0.000 0.870 41 R HN 0.195 nan 8.270 nan 0.000 0.445 42 I N 0.446 121.049 120.570 0.056 0.000 2.226 42 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 42 I C 2.631 178.775 176.117 0.045 0.000 1.100 42 I CA 1.050 62.412 61.300 0.104 0.000 1.374 42 I CB -1.041 36.979 38.000 0.033 0.000 1.057 42 I HN 0.307 nan 8.210 nan 0.000 0.413 43 c N 1.034 119.612 118.600 -0.035 0.000 2.466 43 c HA -0.085 4.484 4.570 -0.001 0.000 0.278 43 c C 2.851 176.874 174.090 -0.112 0.000 1.288 43 c CA 0.339 56.634 56.329 -0.056 0.000 1.722 43 c CB -0.949 41.519 42.510 -0.071 0.000 2.017 43 c HN 0.390 nan 8.230 nan 0.000 0.488 44 I N -0.233 120.186 120.570 -0.253 0.000 2.226 44 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 44 I C 0.777 176.625 176.117 -0.449 0.000 1.100 44 I CA 1.443 62.428 61.300 -0.523 0.000 1.374 44 I CB -0.450 36.954 38.000 -0.994 0.000 1.057 44 I HN 0.436 nan 8.210 nan 0.000 0.413 45 H N 0.312 119.354 119.070 -0.046 0.000 2.508 45 H HA 0.291 4.846 4.556 -0.001 0.000 0.224 45 H C 0.009 175.369 175.328 0.054 0.000 1.723 45 H CA 0.221 56.287 56.048 0.030 0.000 1.251 45 H CB 0.127 29.929 29.762 0.066 0.000 1.627 45 H HN 0.207 nan 8.280 nan 0.000 0.543 46 S N -0.340 115.415 115.700 0.091 0.000 4.676 46 S HA -0.060 4.410 4.470 -0.001 0.000 0.039 46 S C -0.628 174.004 174.600 0.054 0.000 0.861 46 S CA -0.773 57.478 58.200 0.086 0.000 0.891 46 S CB -1.384 61.880 63.200 0.106 0.000 0.375 46 S HN 0.401 nan 8.310 nan 0.000 0.801 51 N N 0.888 119.595 118.700 0.011 0.000 2.424 51 N HA 0.716 5.456 4.740 -0.001 0.000 0.271 51 N C -1.365 174.118 175.510 -0.044 0.000 0.985 51 N CA -0.501 52.538 53.050 -0.018 0.000 0.921 51 N CB 2.403 40.887 38.487 -0.005 0.000 1.149 51 N HN 0.790 nan 8.380 nan 0.000 0.492 52 V N 2.250 122.101 119.914 -0.106 0.000 2.623 52 V HA 0.227 4.347 4.120 -0.001 0.000 0.304 52 V C -0.909 175.074 176.094 -0.185 0.000 1.054 52 V CA -0.640 61.555 62.300 -0.174 0.000 0.882 52 V CB 1.857 33.451 31.823 -0.381 0.000 1.002 52 V HN 0.549 nan 8.190 nan 0.000 0.424 53 E N 4.948 125.057 120.200 -0.152 0.000 1.932 53 E HA 0.241 4.590 4.350 -0.001 0.000 0.275 53 E C -0.342 176.131 176.600 -0.212 0.000 1.159 53 E CA 0.033 56.339 56.400 -0.158 0.000 0.905 53 E CB 1.287 30.921 29.700 -0.110 0.000 1.059 53 E HN 0.590 nan 8.360 nan 0.000 0.400 54 V N 2.806 122.557 119.914 -0.271 0.000 2.585 54 V HA -0.060 4.059 4.120 -0.001 0.000 0.296 54 V C 1.034 176.950 176.094 -0.298 0.000 1.035 54 V CA 0.021 62.136 62.300 -0.308 0.000 1.084 54 V CB 1.217 32.801 31.823 -0.399 0.000 0.953 54 V HN 0.524 nan 8.190 nan 0.000 0.483 55 S N 4.205 119.760 115.700 -0.241 0.000 2.466 55 S HA 0.272 4.742 4.470 -0.001 0.000 0.286 55 S C 1.274 175.696 174.600 -0.296 0.000 1.221 55 S CA -0.118 57.953 58.200 -0.214 0.000 1.091 55 S CB 0.693 63.823 63.200 -0.117 0.000 0.956 55 S HN 0.962 nan 8.310 nan 0.000 0.501 56 A N 4.513 127.072 122.820 -0.435 0.000 1.969 56 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 56 A C 1.945 179.343 177.584 -0.309 0.000 1.169 56 A CA 1.519 53.143 52.037 -0.689 0.000 0.635 56 A CB -0.631 17.470 19.000 -1.498 0.000 0.810 56 A HN 0.848 nan 8.150 nan 0.000 0.445 57 E N 0.442 120.613 120.200 -0.048 0.000 2.051 57 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 57 E C 1.632 178.228 176.600 -0.006 0.000 0.991 57 E CA 1.637 58.072 56.400 0.059 0.000 0.799 57 E CB -0.252 29.492 29.700 0.074 0.000 0.748 57 E HN 0.512 nan 8.360 nan 0.000 0.449 58 D N -0.911 119.485 120.400 -0.005 0.000 2.097 58 D HA -0.178 4.462 4.640 -0.001 0.000 0.195 58 D C 1.881 178.184 176.300 0.005 0.000 0.989 58 D CA 1.431 55.477 54.000 0.077 0.000 0.827 58 D CB -0.168 40.709 40.800 0.130 0.000 0.966 58 D HN 0.219 nan 8.370 nan 0.000 0.456 59 M N 0.019 119.556 119.600 -0.105 0.000 2.067 59 M HA -0.069 4.410 4.480 -0.001 0.000 0.260 59 M C 2.060 178.216 176.300 -0.241 0.000 1.069 59 M CA 1.344 56.505 55.300 -0.232 0.000 1.117 59 M CB -0.698 31.708 32.600 -0.324 0.000 1.334 59 M HN 0.153 nan 8.290 nan 0.000 0.407 60 L N -0.592 120.479 121.223 -0.254 0.000 2.013 60 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 60 L C 2.156 179.061 176.870 0.058 0.000 1.073 60 L CA 2.382 57.155 54.840 -0.112 0.000 0.753 60 L CB -0.727 41.295 42.059 -0.060 0.000 0.890 60 L HN 0.667 nan 8.230 nan 0.000 0.432 61 T N -5.373 109.180 114.554 -0.001 0.000 3.031 61 T HA -0.074 4.275 4.350 -0.001 0.000 0.254 61 T C 1.645 176.337 174.700 -0.014 0.000 1.060 61 T CA 0.676 62.782 62.100 0.009 0.000 1.135 61 T CB -0.565 68.307 68.868 0.005 0.000 0.896 61 T HN 0.412 nan 8.240 nan 0.000 0.472 62 c N 0.601 119.166 118.600 -0.058 0.000 2.912 62 c HA 0.401 4.970 4.570 -0.001 0.000 0.274 62 c C 2.928 176.885 174.090 -0.223 0.000 1.248 62 c CA -0.727 55.584 56.329 -0.032 0.000 1.694 62 c CB -1.580 41.043 42.510 0.189 0.000 2.024 62 c HN 0.795 nan 8.230 nan 0.000 0.605 63 c N 1.056 119.281 118.600 -0.625 0.000 2.453 63 c HA 0.366 4.936 4.570 -0.001 0.000 0.277 63 c C 1.830 175.831 174.090 -0.147 0.000 1.262 63 c CA 1.799 57.680 56.329 -0.748 0.000 1.718 63 c CB -1.489 40.625 42.510 -0.660 0.000 2.031 63 c HN 0.800 nan 8.230 nan 0.000 0.480 64 G N -0.838 107.910 108.800 -0.087 0.000 2.584 64 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.229 64 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.229 64 G C 0.781 175.659 174.900 -0.037 0.000 1.320 64 G CA 0.067 45.153 45.100 -0.025 0.000 0.891 64 G HN 1.181 nan 8.290 nan 0.000 0.573 65 G N -0.533 108.264 108.800 -0.006 0.000 2.475 65 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.220 65 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.220 65 G C 1.423 176.336 174.900 0.022 0.000 1.125 65 G CA 1.756 46.857 45.100 0.002 0.000 0.755 65 G HN 0.892 nan 8.290 nan 0.000 0.565 66 E N -0.147 120.076 120.200 0.039 0.000 2.209 66 E HA -0.129 4.220 4.350 -0.001 0.000 0.196 66 E C 1.779 178.425 176.600 0.075 0.000 0.993 66 E CA 0.923 57.363 56.400 0.067 0.000 0.819 66 E CB -0.273 29.498 29.700 0.117 0.000 0.745 66 E HN 0.439 nan 8.360 nan 0.000 0.477 67 c N -0.896 117.695 118.600 -0.016 0.000 3.038 67 c HA 0.481 5.051 4.570 -0.001 0.000 0.279 67 c C 1.264 175.105 174.090 -0.415 0.000 1.276 67 c CA 0.165 56.392 56.329 -0.169 0.000 1.697 67 c CB -0.268 42.022 42.510 -0.368 0.000 2.032 67 c HN 0.640 nan 8.230 nan 0.000 0.636 68 G N 1.079 109.758 108.800 -0.202 0.000 2.436 68 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.205 68 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.205 68 G C -0.951 173.766 174.900 -0.305 0.000 1.188 68 G CA 0.357 45.246 45.100 -0.351 0.000 1.267 68 G HN 0.147 nan 8.290 nan 0.000 0.536 69 D N 0.975 121.135 120.400 -0.401 0.000 2.945 69 D HA 0.549 5.188 4.640 -0.001 0.000 0.369 69 D C 1.304 177.560 176.300 -0.073 0.000 1.294 69 D CA 1.635 55.525 54.000 -0.185 0.000 0.778 69 D CB -0.081 40.636 40.800 -0.138 0.000 1.188 69 D HN 1.635 nan 8.370 nan 0.000 0.479 70 G N 0.470 109.281 108.800 0.018 0.000 2.685 70 G HA2 -0.438 3.521 3.960 -0.001 0.000 0.329 70 G HA3 -0.438 3.521 3.960 -0.001 0.000 0.329 70 G C 1.544 176.657 174.900 0.355 0.000 1.271 70 G CA 0.575 45.845 45.100 0.283 0.000 1.003 70 G HN 0.480 nan 8.290 nan 0.000 0.549 71 c N 1.582 120.303 118.600 0.201 0.000 2.466 71 c HA 0.122 4.691 4.570 -0.001 0.000 0.283 71 c C 2.184 176.343 174.090 0.115 0.000 1.472 71 c CA 0.918 57.347 56.329 0.166 0.000 1.765 71 c CB -1.409 41.153 42.510 0.087 0.000 1.724 71 c HN 0.554 nan 8.230 nan 0.000 0.560 72 N N 0.627 119.370 118.700 0.072 0.000 2.270 72 N HA 0.253 4.992 4.740 -0.001 0.000 0.198 72 N C 0.702 176.192 175.510 -0.033 0.000 1.117 72 N CA 0.868 53.922 53.050 0.007 0.000 0.845 72 N CB 0.467 38.938 38.487 -0.027 0.000 0.980 72 N HN 0.615 nan 8.380 nan 0.000 0.486 73 G N -1.201 107.609 108.800 0.017 0.000 2.539 73 G HA2 0.289 4.249 3.960 -0.001 0.000 0.686 73 G HA3 0.289 4.249 3.960 -0.001 0.000 0.686 73 G C -0.536 173.984 174.900 -0.633 0.000 1.258 73 G CA -0.611 44.424 45.100 -0.109 0.000 0.846 73 G HN 0.429 nan 8.290 nan 0.000 0.647 74 G N -1.240 106.927 108.800 -1.055 0.000 2.721 74 G HA2 0.826 4.786 3.960 -0.001 0.000 0.296 74 G HA3 0.826 4.786 3.960 -0.001 0.000 0.296 74 G C -1.451 172.741 174.900 -1.179 0.000 1.383 74 G CA -0.800 43.232 45.100 -1.780 0.000 0.788 74 G HN 0.998 nan 8.290 nan 0.000 0.500 75 F N 0.460 120.148 119.950 -0.438 0.000 2.402 75 F HA 0.413 4.940 4.527 -0.000 0.000 0.355 75 F C -1.549 174.304 175.800 0.089 0.000 1.123 75 F CA -1.802 56.135 58.000 -0.105 0.000 1.021 75 F CB 2.551 41.490 39.000 -0.102 0.000 1.160 75 F HN 0.191 nan 8.300 nan 0.000 0.451 76 P HA -0.268 nan 4.420 nan 0.000 0.217 76 P C 1.759 179.325 177.300 0.444 0.000 1.162 76 P CA 2.431 65.767 63.100 0.393 0.000 0.901 76 P CB 0.098 31.964 31.700 0.275 0.000 0.793 77 S N -1.263 114.611 115.700 0.291 0.000 2.400 77 S HA -0.119 4.351 4.470 -0.001 0.000 0.232 77 S C 2.300 177.081 174.600 0.301 0.000 1.025 77 S CA 1.478 59.821 58.200 0.238 0.000 0.993 77 S CB -1.941 61.325 63.200 0.110 0.000 0.808 77 S HN 0.237 nan 8.310 nan 0.000 0.478 78 G N 1.343 110.315 108.800 0.286 0.000 2.408 78 G HA2 0.120 4.080 3.960 -0.001 0.000 0.217 78 G HA3 0.120 4.080 3.960 -0.001 0.000 0.217 78 G C 1.642 176.742 174.900 0.334 0.000 1.150 78 G CA 0.730 45.984 45.100 0.258 0.000 0.776 78 G HN 0.777 nan 8.290 nan 0.000 0.542 79 A N 0.343 123.405 122.820 0.405 0.000 1.877 79 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 79 A C 2.147 179.927 177.584 0.326 0.000 1.186 79 A CA 1.458 53.731 52.037 0.395 0.000 0.620 79 A CB -0.677 18.551 19.000 0.380 0.000 0.822 79 A HN 0.470 nan 8.150 nan 0.000 0.443 80 W N 0.451 121.892 121.300 0.235 0.000 2.425 80 W HA -0.064 4.595 4.660 -0.002 0.000 0.277 80 W C 2.008 178.712 176.519 0.308 0.000 1.231 80 W CA 1.026 58.532 57.345 0.269 0.000 1.248 80 W CB -0.458 29.097 29.460 0.158 0.000 1.117 80 W HN 0.313 nan 8.180 nan 0.000 0.568 81 N N -0.208 118.757 118.700 0.441 0.000 2.120 81 N HA -0.197 4.543 4.740 -0.001 0.000 0.188 81 N C 1.554 177.248 175.510 0.307 0.000 1.024 81 N CA 1.351 54.588 53.050 0.312 0.000 0.852 81 N CB -1.153 37.483 38.487 0.249 0.000 1.003 81 N HN 0.158 nan 8.380 nan 0.000 0.424 82 F N -0.239 119.835 119.950 0.206 0.000 2.161 82 F HA -0.197 4.330 4.527 0.001 0.000 0.300 82 F C 2.168 178.076 175.800 0.180 0.000 1.089 82 F CA 1.148 59.249 58.000 0.169 0.000 1.282 82 F CB -0.148 38.948 39.000 0.159 0.000 1.010 82 F HN 0.130 nan 8.300 nan 0.000 0.485 83 W N 1.682 122.996 121.300 0.024 0.000 2.363 83 W HA -0.187 4.473 4.660 -0.001 0.000 0.296 83 W C 2.657 179.128 176.519 -0.080 0.000 1.212 83 W CA 2.758 60.029 57.345 -0.123 0.000 1.260 83 W CB -1.000 28.394 29.460 -0.110 0.000 1.131 83 W HN 0.152 nan 8.180 nan 0.000 0.530 84 T N -2.248 112.301 114.554 -0.008 0.000 2.978 84 T HA -0.059 4.290 4.350 -0.001 0.000 0.262 84 T C 1.857 176.576 174.700 0.031 0.000 1.063 84 T CA 1.387 63.426 62.100 -0.101 0.000 1.140 84 T CB -0.224 68.620 68.868 -0.040 0.000 0.886 84 T HN 0.215 nan 8.240 nan 0.000 0.470 85 K N 0.463 120.873 120.400 0.015 0.000 2.078 85 K HA 0.129 4.449 4.320 -0.001 0.000 0.203 85 K C 1.983 178.601 176.600 0.028 0.000 1.043 85 K CA 0.459 56.762 56.287 0.027 0.000 0.960 85 K CB 0.256 32.776 32.500 0.034 0.000 0.761 85 K HN 0.013 nan 8.250 nan 0.000 0.448 86 K N -0.202 120.023 120.400 -0.293 0.000 2.367 86 K HA 0.197 4.516 4.320 -0.001 0.000 0.195 86 K C 0.394 176.560 176.600 -0.723 0.000 1.060 86 K CA 0.721 56.763 56.287 -0.409 0.000 1.022 86 K CB 1.072 33.099 32.500 -0.787 0.000 0.894 86 K HN 0.424 nan 8.250 nan 0.000 0.540 87 G N 1.468 109.726 108.800 -0.903 0.000 2.829 87 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.628 87 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.628 87 G C -0.977 173.587 174.900 -0.560 0.000 1.412 87 G CA -0.748 43.670 45.100 -1.136 0.000 0.864 87 G HN 0.103 nan 8.290 nan 0.000 0.544 88 L N -0.105 120.961 121.223 -0.261 0.000 2.408 88 L HA 0.683 5.023 4.340 -0.001 0.000 0.268 88 L C 0.976 177.796 176.870 -0.083 0.000 0.986 88 L CA -1.257 53.527 54.840 -0.093 0.000 0.820 88 L CB 1.991 44.027 42.059 -0.037 0.000 1.303 88 L HN 1.012 nan 8.230 nan 0.000 0.411 89 V N -0.485 119.359 119.914 -0.116 0.000 3.295 89 V HA 0.643 4.763 4.120 -0.001 0.000 0.308 89 V C 0.566 176.620 176.094 -0.066 0.000 1.068 89 V CA -0.498 61.754 62.300 -0.080 0.000 1.062 89 V CB 1.478 33.194 31.823 -0.177 0.000 1.162 89 V HN 0.875 nan 8.190 nan 0.000 0.456 90 S N -0.085 115.577 115.700 -0.063 0.000 2.632 90 S HA 0.822 5.291 4.470 -0.001 0.000 0.267 90 S C 0.169 174.658 174.600 -0.186 0.000 1.276 90 S CA 0.052 58.168 58.200 -0.141 0.000 0.998 90 S CB 0.891 64.033 63.200 -0.096 0.000 0.953 90 S HN 2.470 nan 8.310 nan 0.000 0.547 91 G N -0.250 108.443 108.800 -0.177 0.000 2.093 91 G HA2 0.512 4.472 3.960 -0.001 0.000 0.298 91 G HA3 0.512 4.472 3.960 -0.001 0.000 0.298 91 G C -0.254 174.576 174.900 -0.118 0.000 1.713 91 G CA -0.357 44.651 45.100 -0.154 0.000 0.907 91 G HN 1.007 nan 8.290 nan 0.000 0.702 92 G N 0.172 108.922 108.800 -0.083 0.000 2.630 92 G HA2 0.663 4.622 3.960 -0.001 0.000 0.223 92 G HA3 0.663 4.622 3.960 -0.001 0.000 0.223 92 G C 0.551 175.459 174.900 0.013 0.000 1.434 92 G CA -1.053 44.021 45.100 -0.043 0.000 1.057 92 G HN 0.779 nan 8.290 nan 0.000 0.570 93 L N -0.553 120.699 121.223 0.047 0.000 2.476 93 L HA 0.151 4.490 4.340 -0.001 0.000 0.264 93 L C 0.411 177.377 176.870 0.159 0.000 1.224 93 L CA -0.641 54.275 54.840 0.128 0.000 0.821 93 L CB 0.359 42.488 42.059 0.118 0.000 1.101 93 L HN 0.531 nan 8.230 nan 0.000 0.488 94 Y N 2.847 123.227 120.300 0.134 0.000 2.810 94 Y HA -0.189 4.361 4.550 0.001 0.000 0.332 94 Y C 1.270 177.175 175.900 0.009 0.000 1.243 94 Y CA 0.674 58.821 58.100 0.079 0.000 1.537 94 Y CB 0.009 38.534 38.460 0.107 0.000 1.265 94 Y HN 0.644 nan 8.280 nan 0.000 0.572 95 N N 1.890 120.189 118.700 -0.668 0.000 2.753 95 N HA -0.282 4.458 4.740 -0.001 0.000 0.251 95 N C 0.978 176.373 175.510 -0.192 0.000 1.097 95 N CA 1.219 53.934 53.050 -0.558 0.000 0.786 95 N CB -1.145 37.059 38.487 -0.473 0.000 1.137 95 N HN 0.773 nan 8.380 nan 0.000 0.566 96 S N -1.580 114.042 115.700 -0.130 0.000 2.478 96 S HA -0.016 4.454 4.470 -0.001 0.000 0.222 96 S C 0.713 175.376 174.600 0.106 0.000 1.008 96 S CA 1.271 59.486 58.200 0.026 0.000 0.928 96 S CB -0.075 63.139 63.200 0.024 0.000 0.781 96 S HN 0.533 nan 8.310 nan 0.000 0.518 97 H N -0.644 118.395 119.070 -0.052 0.000 2.958 97 H HA -0.098 4.457 4.556 -0.000 0.000 0.274 97 H C -0.651 174.664 175.328 -0.022 0.000 1.184 97 H CA 0.662 56.687 56.048 -0.039 0.000 1.143 97 H CB -2.334 27.414 29.762 -0.023 0.000 1.297 97 H HN 0.334 nan 8.280 nan 0.000 0.356 98 V N 0.418 120.347 119.914 0.025 0.000 2.407 98 V HA 0.601 4.721 4.120 -0.001 0.000 0.278 98 V C 1.253 177.288 176.094 -0.098 0.000 1.037 98 V CA 0.522 62.826 62.300 0.007 0.000 0.900 98 V CB 1.190 33.019 31.823 0.009 0.000 0.983 98 V HN 0.901 nan 8.190 nan 0.000 0.459 99 G N 3.435 112.136 108.800 -0.165 0.000 2.796 99 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.571 99 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.571 99 G C 0.834 175.166 174.900 -0.947 0.000 1.370 99 G CA -0.103 44.683 45.100 -0.523 0.000 0.856 99 G HN 1.086 nan 8.290 nan 0.000 0.538 100 c N 0.054 117.966 118.600 -1.146 0.000 2.436 100 c HA 0.181 4.750 4.570 -0.001 0.000 0.277 100 c C 1.542 175.483 174.090 -0.248 0.000 1.241 100 c CA 1.917 57.821 56.329 -0.708 0.000 1.721 100 c CB -1.021 41.325 42.510 -0.273 0.000 2.043 100 c HN 0.616 nan 8.230 nan 0.000 0.472 101 R N 0.422 120.823 120.500 -0.165 0.000 2.513 101 R HA 0.336 4.675 4.340 -0.001 0.000 0.283 101 R C -2.818 173.440 176.300 -0.070 0.000 1.535 101 R CA -1.372 54.687 56.100 -0.070 0.000 1.315 101 R CB 1.244 31.555 30.300 0.019 0.000 1.163 101 R HN 0.337 nan 8.270 nan 0.000 0.573 102 P HA -0.093 nan 4.420 nan 0.000 0.272 102 P C -0.799 176.531 177.300 0.051 0.000 1.230 102 P CA -0.295 62.777 63.100 -0.046 0.000 0.788 102 P CB 0.423 32.052 31.700 -0.119 0.000 0.949 103 Y N 1.425 121.712 120.300 -0.022 0.000 2.620 103 Y HA 0.029 4.578 4.550 -0.002 0.000 0.330 103 Y C 1.579 177.563 175.900 0.140 0.000 1.186 103 Y CA 0.437 58.573 58.100 0.060 0.000 1.467 103 Y CB 0.284 38.832 38.460 0.147 0.000 1.262 103 Y HN 0.339 nan 8.280 nan 0.000 0.550 104 S N 4.199 119.753 115.700 -0.244 0.000 2.556 104 S HA 0.270 4.740 4.470 -0.001 0.000 0.216 104 S C 0.140 174.672 174.600 -0.113 0.000 0.970 104 S CA -0.140 58.002 58.200 -0.097 0.000 0.912 104 S CB -0.385 62.741 63.200 -0.123 0.000 0.790 104 S HN 0.485 nan 8.310 nan 0.000 0.504 105 I N 3.006 123.240 120.570 -0.560 0.000 2.321 105 I HA 0.404 4.573 4.170 -0.001 0.000 0.291 105 I C -2.650 173.187 176.117 -0.467 0.000 0.998 105 I CA -2.802 58.216 61.300 -0.470 0.000 1.227 105 I CB 1.470 39.164 38.000 -0.511 0.000 1.368 105 I HN -0.056 nan 8.210 nan 0.000 0.466 106 P HA 0.057 nan 4.420 nan 0.000 0.267 106 P C -2.370 174.668 177.300 -0.437 0.000 1.200 106 P CA -0.729 61.705 63.100 -1.110 0.000 0.772 106 P CB -0.236 30.978 31.700 -0.810 0.000 0.855 107 P HA 0.099 nan 4.420 nan 0.000 0.274 107 P C -0.675 176.550 177.300 -0.125 0.000 1.237 107 P CA -0.007 63.047 63.100 -0.078 0.000 0.793 107 P CB 0.557 32.267 31.700 0.017 0.000 0.977 108 c N -0.864 117.659 118.600 -0.129 0.000 3.332 108 c HA 0.520 5.090 4.570 -0.001 0.000 0.329 108 c C -0.546 173.388 174.090 -0.260 0.000 1.434 108 c CA -0.935 55.254 56.329 -0.233 0.000 1.314 108 c CB 1.319 43.619 42.510 -0.350 0.000 1.664 108 c HN 0.416 nan 8.230 nan 0.000 0.457 109 E N 1.220 121.270 120.200 -0.250 0.000 2.180 109 E HA 0.240 4.590 4.350 -0.001 0.000 0.283 109 E C -0.437 175.969 176.600 -0.323 0.000 1.061 109 E CA 0.206 56.510 56.400 -0.160 0.000 0.861 109 E CB 0.235 29.878 29.700 -0.094 0.000 1.056 109 E HN 0.648 nan 8.360 nan 0.000 0.407 110 H N 3.904 122.899 119.070 -0.126 0.000 2.787 110 H HA 0.103 4.658 4.556 -0.001 0.000 0.275 110 H C 0.131 175.441 175.328 -0.030 0.000 1.183 110 H CA -0.264 55.606 56.048 -0.295 0.000 1.290 110 H CB 0.047 29.578 29.762 -0.386 0.000 1.438 110 H HN 0.591 nan 8.280 nan 0.000 0.487 111 H N -0.088 118.968 119.070 -0.024 0.000 2.776 111 H HA -0.158 4.396 4.556 -0.003 0.000 0.300 111 H C 0.082 175.486 175.328 0.127 0.000 1.161 111 H CA 0.917 56.997 56.048 0.054 0.000 1.147 111 H CB -1.875 27.946 29.762 0.098 0.000 1.366 111 H HN 0.428 nan 8.280 nan 0.000 0.397 112 V N -3.255 116.748 119.914 0.148 0.000 3.188 112 V HA 0.569 4.689 4.120 -0.001 0.000 0.305 112 V C 0.015 176.139 176.094 0.050 0.000 1.232 112 V CA -1.309 61.063 62.300 0.121 0.000 1.043 112 V CB 2.687 34.611 31.823 0.168 0.000 1.068 112 V HN 0.076 nan 8.190 nan 0.000 0.439 113 N N 0.755 119.476 118.700 0.036 0.000 2.509 113 N HA 0.852 5.592 4.740 -0.001 0.000 0.287 113 N C 0.080 175.603 175.510 0.020 0.000 1.121 113 N CA 0.645 53.703 53.050 0.014 0.000 0.977 113 N CB 1.930 40.422 38.487 0.008 0.000 1.167 113 N HN 1.358 nan 8.380 nan 0.000 0.476 114 G N -1.028 107.777 108.800 0.008 0.000 2.490 114 G HA2 0.163 4.123 3.960 -0.001 0.000 0.308 114 G HA3 0.163 4.123 3.960 -0.001 0.000 0.308 114 G C 0.138 175.040 174.900 0.004 0.000 1.286 114 G CA -0.187 44.922 45.100 0.016 0.000 0.825 114 G HN 0.385 nan 8.290 nan 0.000 0.479 115 S N -1.061 114.645 115.700 0.010 0.000 2.501 115 S HA 0.205 4.675 4.470 -0.001 0.000 0.220 115 S C 1.024 175.622 174.600 -0.004 0.000 0.997 115 S CA 0.088 58.291 58.200 0.005 0.000 0.919 115 S CB 0.008 63.217 63.200 0.015 0.000 0.778 115 S HN 0.526 nan 8.310 nan 0.000 0.523 116 R N 1.786 122.281 120.500 -0.009 0.000 2.543 116 R HA 0.462 4.802 4.340 -0.001 0.000 0.268 116 R C -2.825 173.440 176.300 -0.059 0.000 1.067 116 R CA -2.090 53.992 56.100 -0.030 0.000 1.142 116 R CB -0.289 29.992 30.300 -0.031 0.000 1.110 116 R HN 0.168 nan 8.270 nan 0.000 0.549 117 P HA 0.078 nan 4.420 nan 0.000 0.271 117 P C -2.401 174.812 177.300 -0.143 0.000 1.218 117 P CA -1.151 61.889 63.100 -0.100 0.000 0.780 117 P CB 0.212 31.849 31.700 -0.105 0.000 0.901 118 P HA 0.020 nan 4.420 nan 0.000 0.271 118 P C -0.472 176.669 177.300 -0.264 0.000 1.216 118 P CA -0.037 62.941 63.100 -0.202 0.000 0.776 118 P CB 0.440 32.041 31.700 -0.164 0.000 0.881 119 c N 2.674 121.040 118.600 -0.390 0.000 2.657 119 c HA 0.259 4.828 4.570 -0.001 0.000 0.420 119 c C 1.328 175.224 174.090 -0.323 0.000 1.323 119 c CA 0.403 56.471 56.329 -0.435 0.000 1.894 119 c CB -0.738 41.353 42.510 -0.698 0.000 2.681 119 c HN 0.657 nan 8.230 nan 0.000 0.613 120 T N -0.133 114.271 114.554 -0.250 0.000 3.141 120 T HA 0.437 4.787 4.350 -0.001 0.000 0.377 120 T C 1.164 175.770 174.700 -0.158 0.000 1.258 120 T CA 0.102 62.091 62.100 -0.186 0.000 1.263 120 T CB 0.818 69.601 68.868 -0.143 0.000 1.066 120 T HN 1.002 nan 8.240 nan 0.000 0.546 121 G N 2.637 111.339 108.800 -0.163 0.000 3.010 121 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.260 121 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.260 121 G C 0.455 175.302 174.900 -0.088 0.000 1.068 121 G CA 0.992 46.019 45.100 -0.122 0.000 0.731 121 G HN 0.833 nan 8.290 nan 0.000 0.663 122 E N 1.654 121.806 120.200 -0.080 0.000 2.562 122 E HA 0.360 4.710 4.350 -0.001 0.000 0.241 122 E C 0.454 177.017 176.600 -0.062 0.000 1.136 122 E CA 0.136 56.498 56.400 -0.062 0.000 0.952 122 E CB -0.078 29.586 29.700 -0.059 0.000 0.975 122 E HN 0.381 nan 8.360 nan 0.000 0.494 123 G N 3.383 112.155 108.800 -0.046 0.000 2.719 123 G HA2 0.224 4.184 3.960 -0.001 0.000 0.298 123 G HA3 0.224 4.184 3.960 -0.001 0.000 0.298 123 G C -1.063 173.823 174.900 -0.023 0.000 1.433 123 G CA -0.721 44.354 45.100 -0.042 0.000 1.034 123 G HN 0.257 nan 8.290 nan 0.000 0.517 124 D N 1.458 121.841 120.400 -0.029 0.000 2.177 124 D HA 0.365 5.005 4.640 -0.001 0.000 0.247 124 D C 0.466 176.760 176.300 -0.010 0.000 1.063 124 D CA 0.082 54.072 54.000 -0.017 0.000 0.867 124 D CB 1.630 42.416 40.800 -0.024 0.000 1.168 124 D HN 0.195 nan 8.370 nan 0.000 0.445 125 T N 3.361 117.920 114.554 0.009 0.000 2.867 125 T HA 0.207 4.556 4.350 -0.001 0.000 0.297 125 T C -1.945 172.754 174.700 -0.002 0.000 0.989 125 T CA -0.730 61.384 62.100 0.023 0.000 1.159 125 T CB 0.381 69.277 68.868 0.046 0.000 0.928 125 T HN 0.125 nan 8.240 nan 0.000 0.538 126 P HA 0.223 nan 4.420 nan 0.000 0.272 126 P C 0.102 177.391 177.300 -0.019 0.000 1.240 126 P CA -0.621 62.459 63.100 -0.033 0.000 0.791 126 P CB 0.583 32.246 31.700 -0.063 0.000 0.978 127 K N 0.048 120.433 120.400 -0.024 0.000 2.319 127 K HA 0.146 4.466 4.320 -0.001 0.000 0.265 127 K C -0.054 176.533 176.600 -0.022 0.000 1.000 127 K CA -0.172 56.102 56.287 -0.021 0.000 0.943 127 K CB 0.257 32.742 32.500 -0.026 0.000 0.950 127 K HN 0.467 nan 8.250 nan 0.000 0.485 128 c N 2.794 121.383 118.600 -0.019 0.000 2.289 128 c HA 0.222 4.792 4.570 -0.001 0.000 0.340 128 c C 0.320 174.373 174.090 -0.061 0.000 1.152 128 c CA -0.289 56.028 56.329 -0.020 0.000 1.650 128 c CB -1.239 41.274 42.510 0.005 0.000 2.203 128 c HN 0.616 nan 8.230 nan 0.000 0.511 129 S N 5.175 120.818 115.700 -0.094 0.000 2.448 129 S HA 0.402 4.872 4.470 -0.001 0.000 0.320 129 S C 0.170 174.569 174.600 -0.335 0.000 1.071 129 S CA -0.492 57.617 58.200 -0.152 0.000 1.113 129 S CB 0.195 63.334 63.200 -0.101 0.000 0.972 129 S HN 0.840 nan 8.310 nan 0.000 0.465 130 K N 3.938 124.041 120.400 -0.495 0.000 3.006 130 K HA 0.154 4.473 4.320 -0.001 0.000 0.262 130 K C 0.105 176.217 176.600 -0.812 0.000 1.289 130 K CA -0.138 55.430 56.287 -1.199 0.000 1.245 130 K CB -0.304 31.717 32.500 -0.797 0.000 1.614 130 K HN 0.732 nan 8.250 nan 0.000 0.322 131 T N -3.203 111.092 114.554 -0.431 0.000 2.883 131 T HA 0.428 4.777 4.350 -0.001 0.000 0.301 131 T C -0.102 174.644 174.700 0.077 0.000 1.158 131 T CA -0.889 61.170 62.100 -0.069 0.000 1.007 131 T CB 1.193 70.034 68.868 -0.046 0.000 1.186 131 T HN 0.124 nan 8.240 nan 0.000 0.499 132 c N 1.957 120.652 118.600 0.158 0.000 2.349 132 c HA 0.680 5.249 4.570 -0.001 0.000 0.361 132 c C 0.903 175.057 174.090 0.108 0.000 1.189 132 c CA -0.819 55.606 56.329 0.161 0.000 2.155 132 c CB 0.724 43.413 42.510 0.299 0.000 2.336 132 c HN 1.113 nan 8.230 nan 0.000 0.540 133 E N 2.708 122.949 120.200 0.067 0.000 2.438 133 E HA 0.164 4.514 4.350 -0.001 0.000 0.261 133 E C -2.347 174.326 176.600 0.121 0.000 1.103 133 E CA -0.602 55.837 56.400 0.066 0.000 0.959 133 E CB -0.186 29.538 29.700 0.039 0.000 0.958 133 E HN 0.433 nan 8.360 nan 0.000 0.447 134 P HA 0.024 nan 4.420 nan 0.000 0.268 134 P C 0.691 178.059 177.300 0.114 0.000 1.205 134 P CA 0.806 63.962 63.100 0.093 0.000 0.771 134 P CB 0.953 32.693 31.700 0.066 0.000 0.858 135 G N 1.672 110.532 108.800 0.099 0.000 2.241 135 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.244 135 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.244 135 G C -0.172 174.795 174.900 0.112 0.000 0.998 135 G CA 0.024 45.176 45.100 0.087 0.000 0.621 135 G HN 0.616 nan 8.290 nan 0.000 0.519 136 Y N 2.412 122.737 120.300 0.042 0.000 2.309 136 Y HA 0.610 5.160 4.550 -0.000 0.000 0.327 136 Y C 0.262 176.188 175.900 0.043 0.000 1.172 136 Y CA 0.167 58.294 58.100 0.044 0.000 1.280 136 Y CB 1.390 39.882 38.460 0.053 0.000 1.234 136 Y HN 0.165 nan 8.280 nan 0.000 0.512 137 S N 7.211 122.412 115.700 -0.832 0.000 2.548 137 S HA 0.500 4.970 4.470 -0.001 0.000 0.286 137 S C -2.544 171.552 174.600 -0.840 0.000 1.098 137 S CA -1.200 56.671 58.200 -0.548 0.000 0.930 137 S CB 2.089 65.121 63.200 -0.279 0.000 1.070 137 S HN 0.615 nan 8.310 nan 0.000 0.480 138 P HA 0.273 nan 4.420 nan 0.000 0.318 138 P C -0.134 177.185 177.300 0.031 0.000 1.309 138 P CA -0.429 62.606 63.100 -0.108 0.000 0.736 138 P CB 0.100 31.775 31.700 -0.043 0.000 1.440 139 S N -1.944 113.798 115.700 0.070 0.000 2.608 139 S HA -0.011 4.458 4.470 -0.001 0.000 0.261 139 S C 1.311 176.027 174.600 0.193 0.000 1.314 139 S CA -0.284 57.999 58.200 0.139 0.000 0.992 139 S CB -0.458 62.809 63.200 0.111 0.000 0.935 139 S HN 0.483 nan 8.310 nan 0.000 0.564 140 Y N 1.567 121.930 120.300 0.104 0.000 2.081 140 Y HA -0.215 4.335 4.550 -0.001 0.000 0.280 140 Y C 2.587 178.532 175.900 0.075 0.000 1.163 140 Y CA 2.470 60.625 58.100 0.092 0.000 1.135 140 Y CB -0.464 38.037 38.460 0.068 0.000 0.970 140 Y HN 0.865 nan 8.280 nan 0.000 0.498 141 K N 0.288 120.770 120.400 0.137 0.000 2.063 141 K HA -0.242 4.077 4.320 -0.001 0.000 0.208 141 K C 1.849 178.440 176.600 -0.015 0.000 1.048 141 K CA 2.167 58.479 56.287 0.042 0.000 0.928 141 K CB -0.283 32.290 32.500 0.122 0.000 0.713 141 K HN 0.525 nan 8.250 nan 0.000 0.442 142 E N -0.052 120.157 120.200 0.015 0.000 2.347 142 E HA -0.149 4.201 4.350 -0.001 0.000 0.196 142 E C 0.862 177.441 176.600 -0.035 0.000 1.008 142 E CA 0.866 57.266 56.400 -0.001 0.000 0.852 142 E CB 0.082 29.789 29.700 0.012 0.000 0.783 142 E HN 0.341 nan 8.360 nan 0.000 0.505 143 D N 0.339 120.718 120.400 -0.035 0.000 2.339 143 D HA -0.015 4.625 4.640 -0.001 0.000 0.217 143 D C -0.135 176.097 176.300 -0.113 0.000 1.050 143 D CA 0.149 54.148 54.000 -0.003 0.000 0.856 143 D CB 0.304 41.200 40.800 0.160 0.000 0.922 143 D HN -0.215 nan 8.370 nan 0.000 0.518 144 K N 0.627 120.893 120.400 -0.223 0.000 2.368 144 K HA 0.154 4.473 4.320 -0.001 0.000 0.282 144 K C -0.728 175.661 176.600 -0.351 0.000 1.035 144 K CA -0.072 56.020 56.287 -0.325 0.000 0.973 144 K CB 0.678 32.915 32.500 -0.438 0.000 0.957 144 K HN 0.277 nan 8.250 nan 0.000 0.474 145 H N 1.922 120.848 119.070 -0.240 0.000 2.539 145 H HA 0.321 4.877 4.556 -0.001 0.000 0.332 145 H C -0.712 174.539 175.328 -0.129 0.000 1.031 145 H CA -0.373 55.659 56.048 -0.026 0.000 1.206 145 H CB 0.470 30.287 29.762 0.091 0.000 1.446 145 H HN 0.301 nan 8.280 nan 0.000 0.496 146 F N 0.906 120.843 119.950 -0.023 0.000 2.425 146 F HA 0.528 5.055 4.527 -0.000 0.000 0.331 146 F C 1.257 176.583 175.800 -0.791 0.000 1.085 146 F CA -0.668 57.128 58.000 -0.341 0.000 1.028 146 F CB 1.489 40.319 39.000 -0.284 0.000 1.177 146 F HN 0.576 nan 8.300 nan 0.000 0.487 147 G N -0.138 107.802 108.800 -1.433 0.000 2.412 147 G HA2 0.381 4.341 3.960 -0.001 0.000 0.318 147 G HA3 0.381 4.341 3.960 -0.001 0.000 0.318 147 G C -0.450 174.016 174.900 -0.723 0.000 1.146 147 G CA -0.408 43.511 45.100 -1.968 0.000 0.882 147 G HN 0.884 nan 8.290 nan 0.000 0.501 148 c N 0.771 119.096 118.600 -0.458 0.000 2.974 148 c HA 0.583 5.153 4.570 -0.001 0.000 0.282 148 c C 0.974 175.005 174.090 -0.098 0.000 1.292 148 c CA 0.101 56.306 56.329 -0.206 0.000 1.710 148 c CB -1.802 40.628 42.510 -0.134 0.000 2.036 148 c HN 0.886 nan 8.230 nan 0.000 0.629 149 S N -0.897 114.758 115.700 -0.075 0.000 2.543 149 S HA 0.579 5.048 4.470 -0.001 0.000 0.274 149 S C -1.087 173.593 174.600 0.134 0.000 1.149 149 S CA -0.323 57.926 58.200 0.082 0.000 0.866 149 S CB 1.450 64.762 63.200 0.187 0.000 1.111 149 S HN 0.117 nan 8.310 nan 0.000 0.457 150 S N 1.768 117.563 115.700 0.159 0.000 2.733 150 S HA 0.791 5.261 4.470 -0.001 0.000 0.294 150 S C -1.307 173.341 174.600 0.079 0.000 1.149 150 S CA -0.615 57.647 58.200 0.105 0.000 1.034 150 S CB 0.225 63.554 63.200 0.214 0.000 1.015 150 S HN 1.230 nan 8.310 nan 0.000 0.486 151 Y N 0.647 120.933 120.300 -0.022 0.000 2.677 151 Y HA 0.846 5.396 4.550 -0.000 0.000 0.334 151 Y C -0.631 175.193 175.900 -0.127 0.000 1.154 151 Y CA -1.305 56.760 58.100 -0.059 0.000 1.070 151 Y CB 0.800 39.230 38.460 -0.051 0.000 1.294 151 Y HN 0.344 nan 8.280 nan 0.000 0.475 152 S N 0.985 116.776 115.700 0.152 0.000 2.473 152 S HA 0.637 5.107 4.470 -0.001 0.000 0.307 152 S C -0.941 173.714 174.600 0.090 0.000 1.094 152 S CA -0.813 57.412 58.200 0.041 0.000 1.070 152 S CB 1.568 64.776 63.200 0.013 0.000 1.019 152 S HN 0.559 nan 8.310 nan 0.000 0.480 153 V N 2.677 122.618 119.914 0.044 0.000 2.509 153 V HA 0.576 4.696 4.120 -0.001 0.000 0.284 153 V C 0.813 176.908 176.094 0.002 0.000 1.047 153 V CA -0.809 61.511 62.300 0.035 0.000 0.952 153 V CB 1.072 32.905 31.823 0.018 0.000 0.988 153 V HN 1.039 nan 8.190 nan 0.000 0.469 154 A N 3.332 126.153 122.820 0.001 0.000 2.448 154 A HA 0.135 4.455 4.320 -0.001 0.000 0.239 154 A C 0.824 178.409 177.584 0.002 0.000 1.080 154 A CA -0.129 51.908 52.037 0.000 0.000 0.779 154 A CB -0.117 18.882 19.000 -0.002 0.000 1.026 154 A HN 0.849 nan 8.150 nan 0.000 0.499 155 N N 2.045 120.751 118.700 0.010 0.000 2.971 155 N HA -0.024 4.716 4.740 -0.001 0.000 0.294 155 N C -0.878 174.652 175.510 0.034 0.000 1.210 155 N CA 0.204 53.268 53.050 0.024 0.000 1.157 155 N CB -0.698 37.808 38.487 0.031 0.000 1.450 155 N HN 0.612 nan 8.380 nan 0.000 0.527 156 N N 1.449 120.169 118.700 0.034 0.000 2.533 156 N HA 0.005 4.744 4.740 -0.001 0.000 0.289 156 N C 0.578 176.121 175.510 0.056 0.000 1.103 156 N CA -0.247 52.822 53.050 0.033 0.000 0.877 156 N CB 1.194 39.686 38.487 0.008 0.000 1.419 156 N HN 0.365 nan 8.380 nan 0.000 0.517 157 E N 2.735 122.986 120.200 0.086 0.000 2.086 157 E HA -0.285 4.065 4.350 -0.001 0.000 0.205 157 E C 0.584 177.194 176.600 0.017 0.000 1.027 157 E CA 1.815 58.294 56.400 0.130 0.000 0.830 157 E CB 0.339 30.053 29.700 0.024 0.000 0.751 157 E HN 0.380 nan 8.360 nan 0.000 0.456 158 K N 0.713 121.073 120.400 -0.066 0.000 2.057 158 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 158 K C 2.002 178.546 176.600 -0.092 0.000 1.049 158 K CA 1.715 57.925 56.287 -0.128 0.000 0.931 158 K CB -0.174 32.259 32.500 -0.111 0.000 0.714 158 K HN 0.283 nan 8.250 nan 0.000 0.440 159 E N -0.232 119.944 120.200 -0.040 0.000 2.150 159 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 159 E C 1.690 178.288 176.600 -0.002 0.000 0.985 159 E CA 0.830 57.216 56.400 -0.024 0.000 0.814 159 E CB -0.107 29.583 29.700 -0.016 0.000 0.752 159 E HN 0.116 nan 8.360 nan 0.000 0.466 160 I N 0.744 121.324 120.570 0.018 0.000 2.202 160 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 160 I C 2.285 178.445 176.117 0.071 0.000 1.091 160 I CA 1.410 62.726 61.300 0.026 0.000 1.368 160 I CB -0.509 37.482 38.000 -0.016 0.000 1.058 160 I HN 0.118 nan 8.210 nan 0.000 0.410 161 M N -0.076 119.531 119.600 0.011 0.000 2.117 161 M HA -0.190 4.290 4.480 -0.001 0.000 0.262 161 M C 2.382 178.636 176.300 -0.076 0.000 1.065 161 M CA 2.014 57.149 55.300 -0.274 0.000 1.114 161 M CB -0.530 31.502 32.600 -0.947 0.000 1.361 161 M HN 0.281 nan 8.290 nan 0.000 0.408 162 A N -0.041 122.744 122.820 -0.060 0.000 1.933 162 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 162 A C 1.952 179.625 177.584 0.147 0.000 1.175 162 A CA 2.084 54.143 52.037 0.037 0.000 0.628 162 A CB -0.638 18.358 19.000 -0.007 0.000 0.814 162 A HN 0.466 nan 8.150 nan 0.000 0.444 163 E N 0.265 120.537 120.200 0.121 0.000 2.051 163 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 163 E C 1.757 178.489 176.600 0.221 0.000 0.991 163 E CA 1.355 57.848 56.400 0.155 0.000 0.799 163 E CB -0.266 29.506 29.700 0.121 0.000 0.748 163 E HN 0.461 nan 8.360 nan 0.000 0.449 164 I N 0.348 121.067 120.570 0.247 0.000 2.179 164 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 164 I C 2.244 178.550 176.117 0.315 0.000 1.088 164 I CA 1.358 62.855 61.300 0.328 0.000 1.357 164 I CB -1.235 37.034 38.000 0.449 0.000 1.051 164 I HN 0.259 nan 8.210 nan 0.000 0.409 165 Y N 1.789 122.084 120.300 -0.009 0.000 2.207 165 Y HA -0.310 4.239 4.550 -0.001 0.000 0.287 165 Y C 2.785 178.772 175.900 0.144 0.000 1.156 165 Y CA 2.353 60.270 58.100 -0.305 0.000 1.182 165 Y CB -0.018 38.342 38.460 -0.166 0.000 0.979 165 Y HN 0.075 nan 8.280 nan 0.000 0.521 166 K N -0.439 120.147 120.400 0.311 0.000 2.141 166 K HA -0.013 4.306 4.320 -0.001 0.000 0.202 166 K C 1.055 177.892 176.600 0.395 0.000 1.045 166 K CA 1.435 57.905 56.287 0.305 0.000 0.971 166 K CB -0.066 32.598 32.500 0.272 0.000 0.795 166 K HN 0.383 nan 8.250 nan 0.000 0.459 167 N N -0.478 118.442 118.700 0.365 0.000 2.205 167 N HA 0.157 4.897 4.740 -0.001 0.000 0.201 167 N C -0.288 175.369 175.510 0.245 0.000 1.128 167 N CA 0.086 53.370 53.050 0.389 0.000 0.867 167 N CB 1.478 40.140 38.487 0.292 0.000 0.996 167 N HN 0.334 nan 8.380 nan 0.000 0.503 168 G N 1.098 110.009 108.800 0.185 0.000 2.566 168 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.599 168 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.599 168 G C -2.970 172.036 174.900 0.176 0.000 1.292 168 G CA -1.284 43.806 45.100 -0.016 0.000 0.922 168 G HN -0.152 nan 8.290 nan 0.000 0.514 169 P HA 0.368 nan 4.420 nan 0.000 0.266 169 P C 0.487 177.868 177.300 0.135 0.000 1.193 169 P CA 0.492 63.700 63.100 0.178 0.000 0.770 169 P CB 0.904 32.693 31.700 0.149 0.000 0.836 170 V N -0.656 119.313 119.914 0.092 0.000 3.158 170 V HA 0.609 4.729 4.120 -0.001 0.000 0.315 170 V C -0.413 175.702 176.094 0.036 0.000 1.148 170 V CA -1.003 61.299 62.300 0.003 0.000 1.042 170 V CB 1.929 33.698 31.823 -0.090 0.000 1.101 170 V HN 0.442 nan 8.190 nan 0.000 0.448 171 E N -0.092 120.117 120.200 0.016 0.000 2.191 171 E HA 0.718 5.068 4.350 -0.001 0.000 0.274 171 E C -0.230 176.355 176.600 -0.024 0.000 0.948 171 E CA -0.155 56.296 56.400 0.085 0.000 0.802 171 E CB 1.784 31.676 29.700 0.320 0.000 1.137 171 E HN 1.217 nan 8.360 nan 0.000 0.397 172 G N 1.247 110.035 108.800 -0.019 0.000 2.866 172 G HA2 0.781 4.740 3.960 -0.001 0.000 0.289 172 G HA3 0.781 4.740 3.960 -0.001 0.000 0.289 172 G C -1.621 173.294 174.900 0.024 0.000 1.396 172 G CA -0.293 44.783 45.100 -0.039 0.000 0.848 172 G HN 0.662 nan 8.290 nan 0.000 0.515 173 A N -0.991 121.866 122.820 0.063 0.000 2.594 173 A HA 0.891 5.211 4.320 -0.001 0.000 0.295 173 A C -1.311 176.404 177.584 0.218 0.000 1.071 173 A CA -0.579 51.525 52.037 0.113 0.000 0.685 173 A CB 1.387 20.413 19.000 0.044 0.000 1.285 173 A HN 2.083 nan 8.150 nan 0.000 0.405 174 F N -0.723 119.186 119.950 -0.068 0.000 2.686 174 F HA 0.802 5.330 4.527 0.002 0.000 0.311 174 F C -0.362 175.369 175.800 -0.114 0.000 1.128 174 F CA -1.077 56.883 58.000 -0.066 0.000 0.946 174 F CB 0.994 39.965 39.000 -0.047 0.000 1.336 174 F HN 0.338 nan 8.300 nan 0.000 0.457 175 S N 1.409 116.988 115.700 -0.202 0.000 2.481 175 S HA 0.498 4.968 4.470 -0.001 0.000 0.276 175 S C -0.436 173.793 174.600 -0.618 0.000 1.247 175 S CA -0.570 57.381 58.200 -0.415 0.000 1.053 175 S CB 0.858 63.898 63.200 -0.266 0.000 0.925 175 S HN 0.527 nan 8.310 nan 0.000 0.491 176 V N 5.249 124.696 119.914 -0.779 0.000 2.383 176 V HA 0.341 4.460 4.120 -0.001 0.000 0.275 176 V C -0.778 175.025 176.094 -0.485 0.000 1.036 176 V CA -0.424 61.493 62.300 -0.638 0.000 0.889 176 V CB 0.154 31.616 31.823 -0.603 0.000 0.985 176 V HN 0.754 nan 8.190 nan 0.000 0.459 177 Y N 2.055 122.291 120.300 -0.106 0.000 2.496 177 Y HA 0.249 4.798 4.550 -0.002 0.000 0.331 177 Y C 1.717 177.692 175.900 0.125 0.000 1.140 177 Y CA -0.003 58.070 58.100 -0.045 0.000 1.166 177 Y CB 1.909 40.218 38.460 -0.253 0.000 1.249 177 Y HN 0.688 nan 8.280 nan 0.000 0.479 178 S N -0.534 115.331 115.700 0.274 0.000 2.402 178 S HA -0.253 4.217 4.470 -0.001 0.000 0.233 178 S C 1.318 176.079 174.600 0.268 0.000 1.030 178 S CA 1.812 60.136 58.200 0.207 0.000 1.003 178 S CB -0.486 62.809 63.200 0.159 0.000 0.813 178 S HN 0.871 nan 8.310 nan 0.000 0.477 179 D N 0.644 121.279 120.400 0.392 0.000 2.310 179 D HA -0.133 4.507 4.640 -0.001 0.000 0.212 179 D C 1.498 178.086 176.300 0.480 0.000 0.965 179 D CA 0.531 54.777 54.000 0.410 0.000 0.879 179 D CB -0.870 40.198 40.800 0.447 0.000 0.921 179 D HN 0.567 nan 8.370 nan 0.000 0.510 180 F N 1.284 121.423 119.950 0.316 0.000 2.259 180 F HA 0.072 4.597 4.527 -0.003 0.000 0.298 180 F C 1.990 177.913 175.800 0.205 0.000 1.088 180 F CA 0.628 58.651 58.000 0.038 0.000 1.358 180 F CB -0.059 38.785 39.000 -0.260 0.000 1.040 180 F HN -0.143 nan 8.300 nan 0.000 0.505 181 L N -0.184 121.143 121.223 0.172 0.000 2.127 181 L HA -0.225 4.114 4.340 -0.001 0.000 0.211 181 L C 1.575 178.577 176.870 0.220 0.000 1.089 181 L CA 0.757 55.657 54.840 0.101 0.000 0.757 181 L CB -0.734 41.177 42.059 -0.248 0.000 0.899 181 L HN 0.188 nan 8.230 nan 0.000 0.434 182 L N -1.630 119.665 121.223 0.120 0.000 2.611 182 L HA 0.084 4.424 4.340 -0.001 0.000 0.229 182 L C 0.457 177.292 176.870 -0.058 0.000 1.137 182 L CA -0.018 54.858 54.840 0.061 0.000 0.901 182 L CB -1.177 40.922 42.059 0.066 0.000 1.098 182 L HN 0.064 nan 8.230 nan 0.000 0.456 183 Y N 0.378 120.528 120.300 -0.249 0.000 2.811 183 Y HA -0.100 4.449 4.550 -0.002 0.000 0.334 183 Y C 1.316 176.919 175.900 -0.495 0.000 1.247 183 Y CA 0.881 58.769 58.100 -0.354 0.000 1.526 183 Y CB 0.491 38.613 38.460 -0.563 0.000 1.284 183 Y HN -0.018 nan 8.280 nan 0.000 0.586 184 K N 2.068 121.805 120.400 -1.106 0.000 2.485 184 K HA 0.241 4.560 4.320 -0.001 0.000 0.200 184 K C -0.758 175.289 176.600 -0.922 0.000 1.352 184 K CA 0.802 56.602 56.287 -0.812 0.000 0.953 184 K CB 0.644 32.882 32.500 -0.436 0.000 1.387 184 K HN 0.684 nan 8.250 nan 0.000 0.512 185 S N -1.872 113.166 115.700 -1.104 0.000 2.661 185 S HA 0.706 5.175 4.470 -0.001 0.000 0.268 185 S C 0.109 174.531 174.600 -0.296 0.000 1.162 185 S CA -0.482 57.382 58.200 -0.561 0.000 0.817 185 S CB 0.923 63.967 63.200 -0.261 0.000 1.141 185 S HN 0.605 nan 8.310 nan 0.000 0.477 186 G N -0.619 108.163 108.800 -0.030 0.000 2.741 186 G HA2 0.008 3.967 3.960 -0.001 0.000 0.222 186 G HA3 0.008 3.967 3.960 -0.001 0.000 0.222 186 G C -0.783 174.247 174.900 0.216 0.000 1.364 186 G CA -0.440 44.693 45.100 0.056 0.000 0.866 186 G HN 1.733 nan 8.290 nan 0.000 0.555 187 V N 1.104 121.122 119.914 0.173 0.000 2.364 187 V HA 0.430 4.550 4.120 -0.001 0.000 0.272 187 V C 0.365 176.650 176.094 0.317 0.000 1.036 187 V CA -0.256 62.179 62.300 0.225 0.000 0.880 187 V CB 0.902 32.822 31.823 0.163 0.000 0.991 187 V HN 0.843 nan 8.190 nan 0.000 0.460 188 Y N 5.456 125.966 120.300 0.351 0.000 2.526 188 Y HA 0.307 4.856 4.550 -0.002 0.000 0.330 188 Y C 0.354 176.435 175.900 0.301 0.000 1.156 188 Y CA 0.353 58.682 58.100 0.382 0.000 1.419 188 Y CB 0.448 39.172 38.460 0.439 0.000 1.250 188 Y HN 0.619 nan 8.280 nan 0.000 0.540 189 Q N 4.999 124.410 119.800 -0.647 0.000 2.285 189 Q HA 0.106 4.446 4.340 -0.001 0.000 0.269 189 Q C -1.585 174.064 176.000 -0.584 0.000 1.030 189 Q CA -1.105 54.363 55.803 -0.558 0.000 0.788 189 Q CB 1.764 30.287 28.738 -0.359 0.000 1.266 189 Q HN 0.781 nan 8.270 nan 0.000 0.438 190 H N 2.000 120.971 119.070 -0.166 0.000 2.899 190 H HA 0.181 4.736 4.556 -0.001 0.000 0.303 190 H C 0.396 175.711 175.328 -0.021 0.000 1.042 190 H CA 0.391 56.426 56.048 -0.022 0.000 1.479 190 H CB 0.608 30.431 29.762 0.101 0.000 1.493 190 H HN 0.462 nan 8.280 nan 0.000 0.534 191 V N 1.173 120.858 119.914 -0.381 0.000 3.431 191 V HA 0.353 4.472 4.120 -0.001 0.000 0.255 191 V C 0.467 176.330 176.094 -0.385 0.000 1.403 191 V CA 0.493 62.561 62.300 -0.386 0.000 1.101 191 V CB 0.241 31.977 31.823 -0.146 0.000 0.891 191 V HN 0.612 nan 8.190 nan 0.000 0.446 192 S N -1.126 114.464 115.700 -0.184 0.000 2.615 192 S HA 0.754 5.223 4.470 -0.001 0.000 0.269 192 S C -0.382 174.397 174.600 0.298 0.000 1.161 192 S CA 0.446 58.663 58.200 0.027 0.000 0.817 192 S CB 1.266 64.494 63.200 0.048 0.000 1.131 192 S HN 2.304 nan 8.310 nan 0.000 0.467 193 G N 2.054 111.015 108.800 0.268 0.000 2.674 193 G HA2 0.073 4.033 3.960 -0.001 0.000 0.686 193 G HA3 0.073 4.033 3.960 -0.001 0.000 0.686 193 G C -0.842 174.280 174.900 0.369 0.000 1.195 193 G CA -0.229 45.054 45.100 0.305 0.000 0.776 193 G HN 1.036 nan 8.290 nan 0.000 0.654 194 E N 0.691 121.045 120.200 0.256 0.000 2.390 194 E HA 0.475 4.824 4.350 -0.001 0.000 0.261 194 E C 0.524 177.240 176.600 0.194 0.000 1.076 194 E CA -0.800 55.733 56.400 0.222 0.000 0.905 194 E CB 1.365 31.135 29.700 0.116 0.000 0.984 194 E HN 0.975 nan 8.360 nan 0.000 0.427 195 I N 2.723 123.346 120.570 0.088 0.000 2.598 195 I HA -0.100 4.070 4.170 -0.001 0.000 0.284 195 I C 0.586 176.575 176.117 -0.214 0.000 1.140 195 I CA 0.187 61.307 61.300 -0.300 0.000 1.420 195 I CB 0.560 38.397 38.000 -0.271 0.000 1.387 195 I HN 0.711 nan 8.210 nan 0.000 0.553 196 M N 5.469 124.894 119.600 -0.291 0.000 2.534 196 M HA 0.389 4.869 4.480 -0.001 0.000 0.263 196 M C 0.922 177.101 176.300 -0.202 0.000 1.152 196 M CA 0.712 55.900 55.300 -0.187 0.000 1.145 196 M CB -0.710 31.792 32.600 -0.163 0.000 1.333 196 M HN 0.806 nan 8.290 nan 0.000 0.477 197 G N -0.307 108.321 108.800 -0.287 0.000 2.343 197 G HA2 0.144 4.104 3.960 -0.001 0.000 0.465 197 G HA3 0.144 4.104 3.960 -0.001 0.000 0.465 197 G C -0.559 174.172 174.900 -0.282 0.000 1.282 197 G CA -0.749 44.211 45.100 -0.233 0.000 0.996 197 G HN 0.427 nan 8.290 nan 0.000 0.521 198 G N -0.992 107.688 108.800 -0.200 0.000 2.415 198 G HA2 0.583 4.542 3.960 -0.001 0.000 0.269 198 G HA3 0.583 4.542 3.960 -0.001 0.000 0.269 198 G C -0.601 174.209 174.900 -0.150 0.000 1.209 198 G CA 0.268 45.246 45.100 -0.203 0.000 0.835 198 G HN 1.250 nan 8.290 nan 0.000 0.534 199 H N 0.438 119.267 119.070 -0.402 0.000 2.782 199 H HA 0.619 5.175 4.556 0.001 0.000 0.347 199 H C -0.263 174.968 175.328 -0.161 0.000 1.038 199 H CA -0.238 55.614 56.048 -0.326 0.000 1.255 199 H CB 1.421 30.842 29.762 -0.569 0.000 1.623 199 H HN 0.684 nan 8.280 nan 0.000 0.525 200 A N 5.856 128.476 122.820 -0.333 0.000 2.309 200 A HA 0.679 4.999 4.320 -0.001 0.000 0.298 200 A C -0.290 177.058 177.584 -0.392 0.000 1.165 200 A CA -0.272 51.639 52.037 -0.211 0.000 0.821 200 A CB -0.154 18.840 19.000 -0.010 0.000 1.102 200 A HN 0.734 nan 8.150 nan 0.000 0.500 201 I N -1.166 119.303 120.570 -0.169 0.000 3.467 201 I HA 0.684 4.853 4.170 -0.001 0.000 0.314 201 I C -0.331 175.752 176.117 -0.056 0.000 1.177 201 I CA -1.283 59.933 61.300 -0.139 0.000 0.943 201 I CB 1.968 39.955 38.000 -0.021 0.000 1.338 201 I HN 0.603 nan 8.210 nan 0.000 0.482 202 R N 1.522 121.990 120.500 -0.054 0.000 2.343 202 R HA 0.666 5.005 4.340 -0.001 0.000 0.320 202 R C -1.776 174.519 176.300 -0.009 0.000 0.956 202 R CA -0.600 55.494 56.100 -0.011 0.000 0.836 202 R CB 1.195 31.496 30.300 0.001 0.000 1.151 202 R HN 0.587 nan 8.270 nan 0.000 0.450 203 I N 6.949 127.518 120.570 -0.002 0.000 2.315 203 I HA 0.137 4.307 4.170 -0.001 0.000 0.291 203 I C 0.653 176.863 176.117 0.156 0.000 1.006 203 I CA -0.205 61.111 61.300 0.027 0.000 1.265 203 I CB 1.610 39.541 38.000 -0.114 0.000 1.387 203 I HN 0.636 nan 8.210 nan 0.000 0.475 204 L N 3.582 124.948 121.223 0.237 0.000 2.959 204 L HA 0.903 5.243 4.340 -0.001 0.000 0.259 204 L C 0.439 177.543 176.870 0.390 0.000 1.185 204 L CA -0.225 54.798 54.840 0.306 0.000 0.998 204 L CB 0.007 42.223 42.059 0.262 0.000 1.337 204 L HN 0.660 nan 8.230 nan 0.000 0.555 205 G N -0.349 108.735 108.800 0.474 0.000 2.317 205 G HA2 0.377 4.336 3.960 -0.001 0.000 0.293 205 G HA3 0.377 4.336 3.960 -0.001 0.000 0.293 205 G C -2.552 172.716 174.900 0.614 0.000 1.287 205 G CA -0.177 45.205 45.100 0.470 0.000 0.850 205 G HN 0.430 nan 8.290 nan 0.000 0.515 206 W N -1.451 119.996 121.300 0.245 0.000 3.005 206 W HA 0.883 5.542 4.660 -0.001 0.000 0.343 206 W C 0.042 176.341 176.519 -0.366 0.000 1.243 206 W CA -0.689 56.599 57.345 -0.094 0.000 1.186 206 W CB 0.939 30.252 29.460 -0.246 0.000 1.453 206 W HN 1.821 nan 8.180 nan 0.000 0.575 207 G N -0.420 107.935 108.800 -0.741 0.000 2.490 207 G HA2 0.582 4.541 3.960 -0.001 0.000 0.308 207 G HA3 0.582 4.541 3.960 -0.001 0.000 0.308 207 G C -2.462 171.925 174.900 -0.855 0.000 1.286 207 G CA -0.580 44.066 45.100 -0.756 0.000 0.825 207 G HN 1.073 nan 8.290 nan 0.000 0.479 208 V N 0.377 120.112 119.914 -0.297 0.000 2.623 208 V HA 0.653 4.773 4.120 -0.001 0.000 0.304 208 V C -0.744 175.486 176.094 0.227 0.000 1.054 208 V CA -0.605 61.682 62.300 -0.021 0.000 0.882 208 V CB 1.708 33.519 31.823 -0.020 0.000 1.002 208 V HN 0.839 nan 8.190 nan 0.000 0.424 209 E N 3.668 124.063 120.200 0.325 0.000 2.185 209 E HA 0.444 4.794 4.350 -0.001 0.000 0.261 209 E C -0.257 176.417 176.600 0.123 0.000 0.879 209 E CA -0.545 55.991 56.400 0.226 0.000 0.756 209 E CB 0.724 30.541 29.700 0.195 0.000 1.152 209 E HN 0.744 nan 8.360 nan 0.000 0.416 210 N N 3.368 122.114 118.700 0.077 0.000 2.740 210 N HA -0.234 4.505 4.740 -0.001 0.000 0.248 210 N C 0.535 176.070 175.510 0.041 0.000 1.062 210 N CA 1.361 54.439 53.050 0.047 0.000 0.704 210 N CB -1.153 37.357 38.487 0.037 0.000 0.968 210 N HN 0.922 nan 8.380 nan 0.000 0.547 211 G N -2.744 106.081 108.800 0.041 0.000 2.184 211 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.264 211 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.264 211 G C 0.151 175.066 174.900 0.024 0.000 0.975 211 G CA 0.649 45.763 45.100 0.024 0.000 0.642 211 G HN 0.524 nan 8.290 nan 0.000 0.536 212 T N 3.943 118.530 114.554 0.055 0.000 2.743 212 T HA 0.554 4.903 4.350 -0.001 0.000 0.292 212 T C -2.128 172.625 174.700 0.087 0.000 0.972 212 T CA -0.839 61.297 62.100 0.061 0.000 0.967 212 T CB 2.568 71.483 68.868 0.080 0.000 0.926 212 T HN 0.218 nan 8.240 nan 0.000 0.459 213 P HA 0.217 nan 4.420 nan 0.000 0.271 213 P C -1.309 175.961 177.300 -0.051 0.000 1.216 213 P CA -0.248 62.789 63.100 -0.106 0.000 0.776 213 P CB 0.420 32.015 31.700 -0.174 0.000 0.881 214 Y N -0.394 119.838 120.300 -0.113 0.000 2.655 214 Y HA 0.703 5.252 4.550 -0.001 0.000 0.336 214 Y C -1.705 174.131 175.900 -0.107 0.000 1.154 214 Y CA -1.704 56.351 58.100 -0.075 0.000 1.055 214 Y CB 0.730 39.232 38.460 0.070 0.000 1.295 214 Y HN 0.285 nan 8.280 nan 0.000 0.465 215 W N 2.479 124.027 121.300 0.414 0.000 2.520 215 W HA 0.612 5.271 4.660 -0.001 0.000 0.323 215 W C -1.063 175.672 176.519 0.360 0.000 1.062 215 W CA -0.927 56.605 57.345 0.313 0.000 1.215 215 W CB 1.969 31.523 29.460 0.156 0.000 1.340 215 W HN 0.550 nan 8.180 nan 0.000 0.516 216 L N 4.898 126.470 121.223 0.582 0.000 2.260 216 L HA 0.601 4.940 4.340 -0.001 0.000 0.289 216 L C -0.723 176.239 176.870 0.154 0.000 1.057 216 L CA -0.353 54.691 54.840 0.339 0.000 0.811 216 L CB 0.294 42.540 42.059 0.310 0.000 1.184 216 L HN 0.200 nan 8.230 nan 0.000 0.429 217 V N 4.071 123.911 119.914 -0.124 0.000 2.680 217 V HA 0.743 4.862 4.120 -0.001 0.000 0.309 217 V C 0.471 176.464 176.094 -0.168 0.000 1.052 217 V CA -0.513 61.578 62.300 -0.348 0.000 0.908 217 V CB 1.671 32.822 31.823 -1.120 0.000 1.001 217 V HN 0.865 nan 8.190 nan 0.000 0.431 218 G N 1.777 110.533 108.800 -0.074 0.000 2.347 218 G HA2 0.426 4.386 3.960 -0.001 0.000 0.314 218 G HA3 0.426 4.386 3.960 -0.001 0.000 0.314 218 G C -0.516 174.285 174.900 -0.165 0.000 1.126 218 G CA -0.331 44.630 45.100 -0.232 0.000 0.929 218 G HN 0.536 nan 8.290 nan 0.000 0.441 219 N N 0.472 119.113 118.700 -0.098 0.000 2.434 219 N HA 0.300 5.040 4.740 -0.001 0.000 0.266 219 N C 0.958 176.271 175.510 -0.329 0.000 1.223 219 N CA -0.471 52.459 53.050 -0.200 0.000 0.972 219 N CB 1.461 39.714 38.487 -0.389 0.000 1.207 219 N HN 0.342 nan 8.380 nan 0.000 0.525 220 S N 0.032 115.452 115.700 -0.468 0.000 2.484 220 S HA 0.269 4.739 4.470 -0.001 0.000 0.242 220 S C -0.514 173.926 174.600 -0.267 0.000 1.158 220 S CA -0.687 57.303 58.200 -0.350 0.000 1.162 220 S CB -0.522 62.448 63.200 -0.383 0.000 0.850 220 S HN 0.518 nan 8.310 nan 0.000 0.477 221 W N 2.363 123.349 121.300 -0.524 0.000 2.570 221 W HA 0.525 5.186 4.660 0.002 0.000 0.410 221 W C 0.651 177.017 176.519 -0.255 0.000 0.889 221 W CA -1.659 55.167 57.345 -0.865 0.000 2.386 221 W CB -1.502 27.321 29.460 -1.063 0.000 1.228 221 W HN 0.417 nan 8.180 nan 0.000 0.692 222 N N -0.114 118.625 118.700 0.064 0.000 6.584 222 N HA -0.229 4.511 4.740 -0.001 0.000 0.411 222 N C 1.128 176.750 175.510 0.187 0.000 0.981 222 N CA 1.863 54.995 53.050 0.136 0.000 1.762 222 N CB -0.573 38.034 38.487 0.200 0.000 0.760 222 N HN 0.132 nan 8.380 nan 0.000 0.447 223 T N -2.412 112.240 114.554 0.163 0.000 3.088 223 T HA -0.005 4.345 4.350 -0.001 0.000 0.259 223 T C 0.953 175.768 174.700 0.192 0.000 1.122 223 T CA 1.448 63.651 62.100 0.172 0.000 1.095 223 T CB -0.219 68.731 68.868 0.137 0.000 0.930 223 T HN 0.576 nan 8.240 nan 0.000 0.508 224 D N -0.889 119.633 120.400 0.203 0.000 2.340 224 D HA 0.066 4.705 4.640 -0.001 0.000 0.220 224 D C 0.110 176.539 176.300 0.215 0.000 1.039 224 D CA -0.657 53.446 54.000 0.171 0.000 0.866 224 D CB -0.500 40.381 40.800 0.135 0.000 0.913 224 D HN 0.669 nan 8.370 nan 0.000 0.523 225 W N 1.493 122.882 121.300 0.149 0.000 2.496 225 W HA 0.488 5.147 4.660 -0.001 0.000 0.327 225 W C 1.064 177.689 176.519 0.176 0.000 1.086 225 W CA 0.757 58.213 57.345 0.184 0.000 1.222 225 W CB 1.206 30.838 29.460 0.288 0.000 1.304 225 W HN 0.240 nan 8.180 nan 0.000 0.547 226 G N 3.620 111.663 108.800 -1.262 0.000 2.596 226 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.295 226 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.295 226 G C -0.409 174.326 174.900 -0.276 0.000 1.240 226 G CA 0.672 45.139 45.100 -1.055 0.000 0.985 226 G HN 0.757 nan 8.290 nan 0.000 0.555 227 D N 1.994 122.415 120.400 0.035 0.000 2.524 227 D HA 0.375 5.014 4.640 -0.001 0.000 0.222 227 D C 0.905 177.351 176.300 0.243 0.000 1.142 227 D CA 0.183 54.255 54.000 0.121 0.000 0.973 227 D CB -1.667 39.253 40.800 0.200 0.000 1.025 227 D HN 0.591 nan 8.370 nan 0.000 0.519 228 N N 1.929 120.740 118.700 0.185 0.000 2.747 228 N HA -0.245 4.495 4.740 -0.001 0.000 0.249 228 N C 0.939 176.648 175.510 0.331 0.000 1.107 228 N CA 0.446 53.645 53.050 0.248 0.000 0.707 228 N CB -0.851 37.792 38.487 0.261 0.000 1.054 228 N HN 0.598 nan 8.380 nan 0.000 0.555 229 G N -2.104 106.883 108.800 0.312 0.000 2.234 229 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.235 229 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.235 229 G C 0.100 175.120 174.900 0.202 0.000 0.997 229 G CA 0.321 45.575 45.100 0.257 0.000 0.623 229 G HN 0.327 nan 8.290 nan 0.000 0.514 230 F N 0.469 120.609 119.950 0.316 0.000 2.461 230 F HA 0.858 5.385 4.527 -0.000 0.000 0.332 230 F C 0.429 176.470 175.800 0.402 0.000 1.073 230 F CA -0.699 57.470 58.000 0.282 0.000 1.017 230 F CB 1.178 40.251 39.000 0.123 0.000 1.301 230 F HN 0.284 nan 8.300 nan 0.000 0.492 231 F N -1.569 118.569 119.950 0.314 0.000 2.713 231 F HA 0.706 5.234 4.527 0.001 0.000 0.311 231 F C -1.923 173.886 175.800 0.015 0.000 1.141 231 F CA -1.569 56.414 58.000 -0.029 0.000 0.939 231 F CB 1.428 40.113 39.000 -0.526 0.000 1.325 231 F HN 0.260 nan 8.300 nan 0.000 0.453 232 K N 2.853 123.304 120.400 0.086 0.000 2.259 232 K HA 0.706 5.025 4.320 -0.001 0.000 0.252 232 K C -1.559 175.228 176.600 0.312 0.000 0.936 232 K CA -0.981 55.342 56.287 0.060 0.000 0.810 232 K CB 2.658 34.997 32.500 -0.268 0.000 1.143 232 K HN 0.714 nan 8.250 nan 0.000 0.427 233 I N 3.361 124.159 120.570 0.380 0.000 2.730 233 I HA 0.240 4.410 4.170 -0.001 0.000 0.298 233 I C -1.066 175.307 176.117 0.427 0.000 1.089 233 I CA -1.249 60.345 61.300 0.490 0.000 1.041 233 I CB 1.874 40.171 38.000 0.494 0.000 1.235 233 I HN 0.584 nan 8.210 nan 0.000 0.423 234 L N 7.261 128.679 121.223 0.324 0.000 2.615 234 L HA 0.065 4.405 4.340 -0.001 0.000 0.284 234 L C 0.062 177.065 176.870 0.221 0.000 1.237 234 L CA 0.951 55.895 54.840 0.173 0.000 0.905 234 L CB -0.012 42.013 42.059 -0.057 0.000 1.149 234 L HN 0.760 nan 8.230 nan 0.000 0.499 235 R N 3.697 124.202 120.500 0.009 0.000 2.664 235 R HA 0.665 5.004 4.340 -0.001 0.000 0.286 235 R C 0.657 176.896 176.300 -0.102 0.000 0.967 235 R CA 0.119 56.096 56.100 -0.205 0.000 0.933 235 R CB 1.276 30.974 30.300 -1.004 0.000 1.146 235 R HN 0.889 nan 8.270 nan 0.000 0.468 236 G N 1.919 110.731 108.800 0.021 0.000 2.213 236 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.226 236 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.226 236 G C 0.328 175.272 174.900 0.074 0.000 0.992 236 G CA 0.288 45.395 45.100 0.012 0.000 0.632 236 G HN 0.594 nan 8.290 nan 0.000 0.511 237 Q N -0.105 119.773 119.800 0.130 0.000 2.135 237 Q HA 0.339 4.679 4.340 -0.001 0.000 0.231 237 Q C 0.412 176.527 176.000 0.191 0.000 0.817 237 Q CA 0.172 56.057 55.803 0.136 0.000 1.073 237 Q CB 0.841 29.650 28.738 0.119 0.000 1.176 237 Q HN 0.355 nan 8.270 nan 0.000 0.478 238 D N 1.523 122.056 120.400 0.222 0.000 2.701 238 D HA -0.257 4.383 4.640 -0.001 0.000 0.235 238 D C -0.530 175.920 176.300 0.250 0.000 1.155 238 D CA 0.597 54.727 54.000 0.218 0.000 0.649 238 D CB -1.013 39.876 40.800 0.149 0.000 1.050 238 D HN 0.481 nan 8.370 nan 0.000 0.425 239 H N -0.014 119.179 119.070 0.205 0.000 3.046 239 H HA 0.143 4.699 4.556 -0.000 0.000 0.303 239 H C 1.188 176.681 175.328 0.275 0.000 1.002 239 H CA 1.054 57.235 56.048 0.221 0.000 1.460 239 H CB 0.276 30.171 29.762 0.222 0.000 1.493 239 H HN 0.493 nan 8.280 nan 0.000 0.559 240 C N 3.304 122.528 119.300 -0.127 0.000 4.265 240 C HA -0.219 4.241 4.460 -0.001 0.000 0.287 240 C C 1.630 176.719 174.990 0.166 0.000 1.451 240 C CA 1.108 60.160 59.018 0.057 0.000 1.966 240 C CB -2.258 25.594 27.740 0.187 0.000 1.302 240 C HN 1.259 nan 8.230 nan 0.000 0.794 241 G N -0.425 108.464 108.800 0.148 0.000 2.143 241 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.248 241 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.248 241 G C 0.602 175.589 174.900 0.145 0.000 0.991 241 G CA 0.349 45.530 45.100 0.134 0.000 0.689 241 G HN 0.891 nan 8.290 nan 0.000 0.522 242 I N 0.196 120.874 120.570 0.179 0.000 2.423 242 I HA -0.066 4.103 4.170 -0.001 0.000 0.254 242 I C 1.715 177.820 176.117 -0.021 0.000 1.151 242 I CA 2.349 63.711 61.300 0.103 0.000 1.421 242 I CB -0.153 37.914 38.000 0.112 0.000 1.079 242 I HN 0.491 nan 8.210 nan 0.000 0.431 243 E N -0.565 119.663 120.200 0.048 0.000 2.481 243 E HA 0.008 4.358 4.350 -0.001 0.000 0.198 243 E C 1.822 178.429 176.600 0.011 0.000 1.027 243 E CA 0.468 56.869 56.400 0.002 0.000 0.900 243 E CB 0.270 30.046 29.700 0.126 0.000 0.993 243 E HN 0.483 nan 8.360 nan 0.000 0.482 244 S N 0.160 115.878 115.700 0.030 0.000 2.501 244 S HA 0.021 4.491 4.470 -0.001 0.000 0.220 244 S C 1.146 175.754 174.600 0.014 0.000 0.997 244 S CA 0.131 58.349 58.200 0.030 0.000 0.919 244 S CB 0.329 63.558 63.200 0.048 0.000 0.778 244 S HN 0.122 nan 8.310 nan 0.000 0.523 245 E N 0.626 120.827 120.200 0.001 0.000 4.170 245 E HA 0.289 4.638 4.350 -0.001 0.000 0.215 245 E C -1.345 175.235 176.600 -0.034 0.000 1.119 245 E CA -0.350 56.050 56.400 -0.001 0.000 1.396 245 E CB 0.320 30.037 29.700 0.029 0.000 1.182 245 E HN 0.378 nan 8.360 nan 0.000 0.438 246 I N 1.629 122.157 120.570 -0.069 0.000 2.496 246 I HA 0.087 4.256 4.170 -0.001 0.000 0.285 246 I C 0.255 176.280 176.117 -0.153 0.000 1.080 246 I CA -0.266 60.962 61.300 -0.120 0.000 1.404 246 I CB 1.161 39.077 38.000 -0.141 0.000 1.403 246 I HN 0.010 nan 8.210 nan 0.000 0.539 247 V N 3.041 122.795 119.914 -0.267 0.000 3.007 247 V HA 1.070 5.189 4.120 -0.001 0.000 0.311 247 V C -0.441 175.051 176.094 -1.003 0.000 1.120 247 V CA -0.514 61.486 62.300 -0.500 0.000 0.980 247 V CB 1.364 32.919 31.823 -0.446 0.000 1.033 247 V HN 1.013 nan 8.190 nan 0.000 0.429 248 A N 1.369 123.356 122.820 -1.388 0.000 2.588 248 A HA 1.092 5.411 4.320 -0.001 0.000 0.309 248 A C -0.068 176.526 177.584 -1.651 0.000 1.173 248 A CA -0.275 50.626 52.037 -1.894 0.000 0.631 248 A CB 0.961 19.420 19.000 -0.901 0.000 1.364 248 A HN 2.695 nan 8.150 nan 0.000 0.526 249 G N -1.299 106.979 108.800 -0.870 0.000 2.368 249 G HA2 0.581 4.540 3.960 -0.001 0.000 0.293 249 G HA3 0.581 4.540 3.960 -0.001 0.000 0.293 249 G C -1.647 173.471 174.900 0.364 0.000 1.467 249 G CA -0.624 44.382 45.100 -0.156 0.000 0.804 249 G HN 0.669 nan 8.290 nan 0.000 0.535 250 M N 1.560 121.350 119.600 0.316 0.000 2.383 250 M HA 0.434 4.914 4.480 -0.001 0.000 0.325 250 M C -2.491 173.851 176.300 0.070 0.000 1.092 250 M CA -2.466 52.952 55.300 0.197 0.000 0.961 250 M CB 1.795 34.426 32.600 0.052 0.000 1.672 250 M HN 0.350 nan 8.290 nan 0.000 0.438 251 P HA 0.179 nan 4.420 nan 0.000 0.274 251 P C -0.478 176.800 177.300 -0.037 0.000 1.237 251 P CA -0.335 62.809 63.100 0.073 0.000 0.793 251 P CB 0.603 32.538 31.700 0.392 0.000 0.977 252 c N 1.618 120.166 118.600 -0.087 0.000 2.652 252 c HA 0.310 4.880 4.570 -0.001 0.000 0.412 252 c C 1.379 175.476 174.090 0.013 0.000 1.294 252 c CA 1.062 57.358 56.329 -0.055 0.000 2.127 252 c CB -0.855 41.612 42.510 -0.072 0.000 2.691 252 c HN 1.016 nan 8.230 nan 0.000 0.615 253 T N 0.000 114.557 114.554 0.005 0.000 3.816 253 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 253 T CA 0.000 62.116 62.100 0.026 0.000 1.349 253 T CB 0.000 68.880 68.868 0.020 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658