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 2dc8_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 0.000 176.865 176.870 -0.008 0.000 1.165 1 L CA 0.000 54.717 54.840 -0.205 0.000 0.813 1 L CB 0.000 41.927 42.059 -0.221 0.000 0.961 2 P HA 0.105 nan 4.420 nan 0.000 0.272 2 P C 0.136 177.615 177.300 0.298 0.000 1.240 2 P CA -0.307 62.905 63.100 0.187 0.000 0.791 2 P CB 1.283 33.117 31.700 0.224 0.000 0.978 3 E N 0.008 120.316 120.200 0.180 0.000 2.204 3 E HA -0.030 4.321 4.350 0.001 0.000 0.194 3 E C -0.187 176.551 176.600 0.229 0.000 0.989 3 E CA 0.614 57.117 56.400 0.172 0.000 0.824 3 E CB 0.218 29.957 29.700 0.065 0.000 0.756 3 E HN 0.438 nan 8.360 nan 0.000 0.477 4 S N -1.241 114.503 115.700 0.073 0.000 2.595 4 S HA 0.593 5.064 4.470 0.001 0.000 0.281 4 S C -1.389 172.942 174.600 -0.448 0.000 1.117 4 S CA -0.711 57.347 58.200 -0.236 0.000 0.873 4 S CB 1.893 65.003 63.200 -0.150 0.000 1.108 4 S HN 0.249 nan 8.310 nan 0.000 0.477 5 F N 1.834 121.168 119.950 -1.028 0.000 2.639 5 F HA 0.442 4.970 4.527 0.001 0.000 0.320 5 F C -2.108 173.343 175.800 -0.581 0.000 1.128 5 F CA -0.425 57.029 58.000 -0.910 0.000 1.037 5 F CB 1.447 39.492 39.000 -1.592 0.000 1.288 5 F HN 0.524 nan 8.300 nan 0.000 0.463 6 D N 4.555 124.469 120.400 -0.810 0.000 2.473 6 D HA 0.458 5.099 4.640 0.001 0.000 0.253 6 D C 0.580 176.537 176.300 -0.570 0.000 1.233 6 D CA 0.207 53.933 54.000 -0.456 0.000 0.908 6 D CB 2.045 42.662 40.800 -0.306 0.000 1.170 6 D HN 0.725 nan 8.370 nan 0.000 0.558 7 A N 4.420 127.115 122.820 -0.208 0.000 2.032 7 A HA -0.211 4.110 4.320 0.001 0.000 0.221 7 A C 2.003 179.644 177.584 0.095 0.000 1.165 7 A CA 1.247 53.354 52.037 0.116 0.000 0.645 7 A CB -0.177 19.130 19.000 0.512 0.000 0.807 7 A HN 0.632 nan 8.150 nan 0.000 0.453 8 R N -0.458 120.039 120.500 -0.005 0.000 2.096 8 R HA -0.126 4.215 4.340 0.001 0.000 0.235 8 R C 1.988 178.246 176.300 -0.070 0.000 1.127 8 R CA 1.659 57.757 56.100 -0.004 0.000 0.968 8 R CB -0.248 30.023 30.300 -0.049 0.000 0.861 8 R HN 0.711 nan 8.270 nan 0.000 0.440 9 E N 0.064 120.153 120.200 -0.186 0.000 2.170 9 E HA -0.092 4.259 4.350 0.001 0.000 0.191 9 E C 2.028 178.454 176.600 -0.291 0.000 0.981 9 E CA 0.445 56.713 56.400 -0.219 0.000 0.830 9 E CB 0.168 29.712 29.700 -0.260 0.000 0.775 9 E HN 0.283 nan 8.360 nan 0.000 0.470 10 Q N -0.501 119.019 119.800 -0.467 0.000 2.230 10 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 10 Q C 0.354 175.977 176.000 -0.630 0.000 0.963 10 Q CA 0.729 56.118 55.803 -0.691 0.000 0.866 10 Q CB 0.333 28.357 28.738 -1.191 0.000 0.931 10 Q HN 0.371 nan 8.270 nan 0.000 0.452 11 W N 1.067 122.291 121.300 -0.126 0.000 2.148 11 W HA 0.278 4.939 4.660 0.001 0.000 0.288 11 W C -2.077 174.405 176.519 -0.062 0.000 0.920 11 W CA -2.050 55.250 57.345 -0.074 0.000 1.904 11 W CB 0.906 30.337 29.460 -0.050 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 0.805 178.142 177.300 0.061 0.000 1.145 12 P CA 1.749 64.874 63.100 0.042 0.000 0.795 12 P CB 0.379 32.077 31.700 -0.003 0.000 0.775 13 N N -2.023 116.730 118.700 0.087 0.000 2.383 13 N HA 0.025 4.766 4.740 0.001 0.000 0.192 13 N C -0.553 174.993 175.510 0.060 0.000 1.141 13 N CA 0.229 53.319 53.050 0.067 0.000 0.851 13 N CB -0.184 38.343 38.487 0.067 0.000 0.976 13 N HN 0.093 nan 8.380 nan 0.000 0.465 14 c N 1.692 120.338 118.600 0.076 0.000 2.621 14 c HA 0.276 4.846 4.570 0.001 0.000 0.272 14 c C -1.173 172.944 174.090 0.045 0.000 1.119 14 c CA -1.416 54.937 56.329 0.040 0.000 1.593 14 c CB 0.658 43.176 42.510 0.013 0.000 1.749 14 c HN 0.311 nan 8.230 nan 0.000 0.420 15 P HA -0.140 nan 4.420 nan 0.000 0.222 15 P C 1.498 178.822 177.300 0.040 0.000 1.147 15 P CA 1.681 64.804 63.100 0.040 0.000 0.790 15 P CB -0.110 31.609 31.700 0.032 0.000 0.780 16 T N -2.153 112.410 114.554 0.015 0.000 2.881 16 T HA -0.101 4.250 4.350 0.001 0.000 0.270 16 T C 1.943 176.664 174.700 0.035 0.000 1.068 16 T CA 0.719 62.820 62.100 0.002 0.000 1.131 16 T CB -1.306 67.533 68.868 -0.048 0.000 0.871 16 T HN 0.074 nan 8.240 nan 0.000 0.479 17 I N 0.886 121.489 120.570 0.055 0.000 2.454 17 I HA -0.115 4.056 4.170 0.001 0.000 0.254 17 I C 2.538 178.761 176.117 0.177 0.000 1.156 17 I CA 1.328 62.691 61.300 0.105 0.000 1.433 17 I CB -0.290 37.783 38.000 0.123 0.000 1.082 17 I HN 0.257 nan 8.210 nan 0.000 0.432 18 K N 0.481 120.978 120.400 0.161 0.000 2.400 18 K HA 0.090 4.411 4.320 0.001 0.000 0.194 18 K C 0.273 177.046 176.600 0.289 0.000 1.033 18 K CA 0.138 56.565 56.287 0.234 0.000 1.021 18 K CB 0.116 32.696 32.500 0.133 0.000 0.808 18 K HN 0.369 nan 8.250 nan 0.000 0.505 19 E N 1.224 121.520 120.200 0.160 0.000 2.383 19 E HA 0.119 4.469 4.350 0.001 0.000 0.264 19 E C -0.356 176.256 176.600 0.019 0.000 1.050 19 E CA 0.055 56.510 56.400 0.092 0.000 0.896 19 E CB 0.948 30.672 29.700 0.040 0.000 0.982 19 E HN -0.036 nan 8.360 nan 0.000 0.424 20 I N 2.752 123.312 120.570 -0.016 0.000 2.466 20 I HA 0.277 4.448 4.170 0.001 0.000 0.289 20 I C 0.310 176.408 176.117 -0.033 0.000 1.026 20 I CA -0.444 60.791 61.300 -0.109 0.000 1.078 20 I CB 1.454 39.364 38.000 -0.151 0.000 1.249 20 I HN 0.436 nan 8.210 nan 0.000 0.429 21 R N 2.916 123.394 120.500 -0.037 0.000 2.705 21 R HA 0.542 4.882 4.340 0.001 0.000 0.246 21 R C -0.861 175.388 176.300 -0.085 0.000 1.142 21 R CA -0.914 55.189 56.100 0.004 0.000 1.114 21 R CB 1.242 31.621 30.300 0.133 0.000 1.256 21 R HN 0.404 nan 8.270 nan 0.000 0.536 22 D N 0.794 121.123 120.400 -0.119 0.000 2.542 22 D HA 0.028 4.669 4.640 0.001 0.000 0.252 22 D C 0.271 176.312 176.300 -0.431 0.000 1.222 22 D CA -0.322 53.575 54.000 -0.171 0.000 0.895 22 D CB 1.534 42.357 40.800 0.039 0.000 1.207 22 D HN 0.578 nan 8.370 nan 0.000 0.558 23 Q N 2.771 122.105 119.800 -0.777 0.000 2.488 23 Q HA 0.175 4.516 4.340 0.001 0.000 0.211 23 Q C 1.044 177.003 176.000 -0.068 0.000 0.967 23 Q CA 0.545 55.734 55.803 -1.024 0.000 0.926 23 Q CB 0.031 28.187 28.738 -0.970 0.000 0.992 23 Q HN 0.544 nan 8.270 nan 0.000 0.506 24 G N 1.110 109.954 108.800 0.073 0.000 2.645 24 G HA2 -0.281 3.680 3.960 0.001 0.000 0.246 24 G HA3 -0.281 3.680 3.960 0.001 0.000 0.246 24 G C -0.459 174.428 174.900 -0.022 0.000 1.322 24 G CA -0.109 45.023 45.100 0.055 0.000 0.898 24 G HN 0.333 nan 8.290 nan 0.000 0.573 25 S N 0.046 115.683 115.700 -0.104 0.000 4.087 25 S HA 0.467 4.938 4.470 0.001 0.000 0.213 25 S C 0.005 174.571 174.600 -0.056 0.000 1.415 25 S CA 0.496 58.621 58.200 -0.125 0.000 0.893 25 S CB -0.419 62.685 63.200 -0.160 0.000 1.529 25 S HN 1.576 nan 8.310 nan 0.000 0.457 26 c N 1.013 119.612 118.600 -0.003 0.000 3.113 26 c HA 0.633 5.204 4.570 0.001 0.000 0.376 26 c C 0.764 174.897 174.090 0.071 0.000 1.077 26 c CA -0.703 55.650 56.329 0.040 0.000 1.253 26 c CB 0.462 43.021 42.510 0.082 0.000 1.637 26 c HN 0.666 nan 8.230 nan 0.000 0.535 27 G N 3.664 112.517 108.800 0.089 0.000 3.401 27 G HA2 0.320 4.281 3.960 0.001 0.000 0.251 27 G HA3 0.320 4.281 3.960 0.001 0.000 0.251 27 G C 0.799 175.812 174.900 0.188 0.000 0.960 27 G CA 0.500 45.678 45.100 0.129 0.000 1.900 27 G HN 1.421 nan 8.290 nan 0.000 0.645 28 S N -1.112 114.649 115.700 0.100 0.000 2.583 28 S HA -0.035 4.435 4.470 0.001 0.000 0.239 28 S C 2.124 176.616 174.600 -0.179 0.000 0.966 28 S CA 0.145 58.293 58.200 -0.086 0.000 0.973 28 S CB -0.859 62.360 63.200 0.032 0.000 0.794 28 S HN 0.722 nan 8.310 nan 0.000 0.463 29 C N 1.005 120.293 119.300 -0.020 0.000 2.403 29 C HA -0.072 4.389 4.460 0.001 0.000 0.279 29 C C 2.681 177.623 174.990 -0.081 0.000 1.269 29 C CA 0.473 59.451 59.018 -0.066 0.000 1.774 29 C CB -2.068 25.602 27.740 -0.117 0.000 1.993 29 C HN 0.890 nan 8.230 nan 0.000 0.496 30 W N 2.555 123.845 121.300 -0.017 0.000 2.342 30 W HA -0.033 4.627 4.660 -0.001 0.000 0.297 30 W C 2.179 178.684 176.519 -0.024 0.000 1.213 30 W CA 1.510 58.840 57.345 -0.025 0.000 1.251 30 W CB -1.487 27.943 29.460 -0.049 0.000 1.136 30 W HN 0.473 nan 8.180 nan 0.000 0.526 31 A N 0.532 122.706 122.820 -1.076 0.000 1.898 31 A HA -0.014 4.307 4.320 0.001 0.000 0.214 31 A C 1.879 179.080 177.584 -0.637 0.000 1.183 31 A CA 1.159 52.536 52.037 -1.099 0.000 0.622 31 A CB -1.293 16.762 19.000 -1.576 0.000 0.824 31 A HN 0.186 nan 8.150 nan 0.000 0.444 32 F N 0.526 120.162 119.950 -0.524 0.000 2.113 32 F HA -0.001 4.527 4.527 0.002 0.000 0.297 32 F C 2.670 178.290 175.800 -0.300 0.000 1.103 32 F CA 1.254 59.016 58.000 -0.396 0.000 1.248 32 F CB -0.867 37.918 39.000 -0.359 0.000 0.999 32 F HN 0.278 nan 8.300 nan 0.000 0.475 33 G N -0.553 108.208 108.800 -0.065 0.000 2.442 33 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 33 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 33 G C 1.849 176.716 174.900 -0.055 0.000 1.141 33 G CA 0.963 46.039 45.100 -0.040 0.000 0.763 33 G HN 0.476 nan 8.290 nan 0.000 0.554 34 A N 0.607 123.339 122.820 -0.147 0.000 1.841 34 A HA 0.069 4.390 4.320 0.001 0.000 0.214 34 A C 2.717 179.893 177.584 -0.681 0.000 1.195 34 A CA 2.600 54.390 52.037 -0.411 0.000 0.611 34 A CB -1.000 17.712 19.000 -0.481 0.000 0.835 34 A HN 0.908 nan 8.150 nan 0.000 0.443 35 V N -1.680 117.870 119.914 -0.607 0.000 2.594 35 V HA -0.223 3.898 4.120 0.001 0.000 0.253 35 V C 1.829 177.629 176.094 -0.490 0.000 1.069 35 V CA 2.409 64.337 62.300 -0.620 0.000 1.082 35 V CB -1.051 30.413 31.823 -0.599 0.000 0.680 35 V HN 0.604 nan 8.190 nan 0.000 0.469 36 E N 1.474 121.457 120.200 -0.362 0.000 2.028 36 E HA -0.022 4.329 4.350 0.001 0.000 0.191 36 E C 2.438 178.920 176.600 -0.196 0.000 0.988 36 E CA 1.383 57.646 56.400 -0.228 0.000 0.799 36 E CB -0.470 29.153 29.700 -0.129 0.000 0.755 36 E HN 0.678 nan 8.360 nan 0.000 0.447 37 A N 0.985 123.711 122.820 -0.155 0.000 1.933 37 A HA -0.154 4.167 4.320 0.001 0.000 0.218 37 A C 2.165 179.640 177.584 -0.182 0.000 1.175 37 A CA 1.023 53.039 52.037 -0.036 0.000 0.628 37 A CB -0.580 18.567 19.000 0.244 0.000 0.814 37 A HN 0.145 nan 8.150 nan 0.000 0.444 38 I N -0.289 119.945 120.570 -0.559 0.000 2.252 38 I HA -0.214 3.957 4.170 0.001 0.000 0.245 38 I C 2.643 178.454 176.117 -0.511 0.000 1.102 38 I CA 1.345 62.134 61.300 -0.852 0.000 1.385 38 I CB -0.253 36.859 38.000 -1.479 0.000 1.064 38 I HN 0.220 nan 8.210 nan 0.000 0.414 39 S N 0.570 116.024 115.700 -0.409 0.000 2.370 39 S HA -0.200 4.270 4.470 0.001 0.000 0.226 39 S C 1.582 176.070 174.600 -0.187 0.000 1.033 39 S CA 1.560 59.591 58.200 -0.281 0.000 1.011 39 S CB -0.367 62.688 63.200 -0.241 0.000 0.852 39 S HN 0.440 nan 8.310 nan 0.000 0.457 40 D N 1.185 121.490 120.400 -0.159 0.000 2.097 40 D HA -0.070 4.571 4.640 0.001 0.000 0.195 40 D C 2.142 178.349 176.300 -0.155 0.000 0.989 40 D CA 1.042 54.964 54.000 -0.130 0.000 0.827 40 D CB -0.284 40.463 40.800 -0.088 0.000 0.966 40 D HN 0.328 nan 8.370 nan 0.000 0.456 41 R N 0.098 120.548 120.500 -0.084 0.000 2.115 41 R HA 0.026 4.367 4.340 0.001 0.000 0.230 41 R C 2.537 178.923 176.300 0.142 0.000 1.111 41 R CA 0.466 56.607 56.100 0.069 0.000 0.976 41 R CB -0.230 30.197 30.300 0.211 0.000 0.870 41 R HN 0.252 nan 8.270 nan 0.000 0.445 42 I N 0.020 120.620 120.570 0.050 0.000 2.286 42 I HA -0.357 3.813 4.170 0.001 0.000 0.248 42 I C 2.767 178.905 176.117 0.035 0.000 1.115 42 I CA 0.964 62.321 61.300 0.094 0.000 1.392 42 I CB -0.302 37.703 38.000 0.008 0.000 1.065 42 I HN 0.313 nan 8.210 nan 0.000 0.418 43 c N 1.141 119.712 118.600 -0.049 0.000 2.476 43 c HA -0.089 4.481 4.570 0.001 0.000 0.278 43 c C 2.727 176.740 174.090 -0.128 0.000 1.274 43 c CA 0.555 56.842 56.329 -0.070 0.000 1.713 43 c CB -0.810 41.649 42.510 -0.084 0.000 2.039 43 c HN 0.405 nan 8.230 nan 0.000 0.484 44 I N -0.187 120.211 120.570 -0.287 0.000 2.226 44 I HA -0.157 4.013 4.170 0.001 0.000 0.245 44 I C 0.850 176.676 176.117 -0.486 0.000 1.100 44 I CA 1.499 62.456 61.300 -0.571 0.000 1.374 44 I CB -0.428 36.924 38.000 -1.079 0.000 1.057 44 I HN 0.467 nan 8.210 nan 0.000 0.413 45 H N -0.291 118.754 119.070 -0.042 0.000 2.452 45 H HA 0.282 4.838 4.556 0.001 0.000 0.240 45 H C 0.173 175.534 175.328 0.055 0.000 1.498 45 H CA 0.121 56.189 56.048 0.033 0.000 1.142 45 H CB 0.174 29.977 29.762 0.068 0.000 1.599 45 H HN 0.153 nan 8.280 nan 0.000 0.527 46 S N -0.870 114.887 115.700 0.095 0.000 2.824 46 S HA 0.092 4.562 4.470 0.001 0.000 0.216 46 S C -0.461 174.175 174.600 0.060 0.000 0.755 46 S CA -0.770 57.485 58.200 0.092 0.000 1.122 46 S CB -0.738 62.525 63.200 0.104 0.000 1.416 46 S HN 0.222 nan 8.310 nan 0.000 0.522 51 N N 1.211 119.912 118.700 0.002 0.000 2.424 51 N HA 0.761 5.502 4.740 0.001 0.000 0.271 51 N C -1.161 174.317 175.510 -0.053 0.000 0.985 51 N CA -0.260 52.774 53.050 -0.027 0.000 0.921 51 N CB 1.856 40.336 38.487 -0.012 0.000 1.149 51 N HN 1.134 nan 8.380 nan 0.000 0.492 52 V N 2.824 122.668 119.914 -0.116 0.000 2.638 52 V HA 0.442 4.563 4.120 0.001 0.000 0.306 52 V C -1.062 174.920 176.094 -0.186 0.000 1.052 52 V CA -0.694 61.499 62.300 -0.178 0.000 0.885 52 V CB 1.809 33.399 31.823 -0.387 0.000 0.999 52 V HN 0.599 nan 8.190 nan 0.000 0.424 53 E N 4.954 125.063 120.200 -0.150 0.000 1.941 53 E HA 0.245 4.596 4.350 0.001 0.000 0.275 53 E C -0.356 176.119 176.600 -0.208 0.000 1.113 53 E CA 0.007 56.313 56.400 -0.156 0.000 0.878 53 E CB 1.259 30.895 29.700 -0.107 0.000 1.070 53 E HN 0.590 nan 8.360 nan 0.000 0.399 54 V N 2.684 122.436 119.914 -0.269 0.000 2.585 54 V HA -0.061 4.060 4.120 0.001 0.000 0.296 54 V C 1.052 176.969 176.094 -0.296 0.000 1.035 54 V CA -0.003 62.114 62.300 -0.305 0.000 1.084 54 V CB 1.177 32.759 31.823 -0.401 0.000 0.953 54 V HN 0.519 nan 8.190 nan 0.000 0.483 55 S N 4.226 119.782 115.700 -0.240 0.000 2.466 55 S HA 0.265 4.735 4.470 0.001 0.000 0.286 55 S C 1.299 175.720 174.600 -0.299 0.000 1.221 55 S CA -0.123 57.947 58.200 -0.216 0.000 1.091 55 S CB 0.662 63.789 63.200 -0.122 0.000 0.956 55 S HN 0.971 nan 8.310 nan 0.000 0.501 56 A N 4.553 127.112 122.820 -0.436 0.000 1.969 56 A HA -0.018 4.303 4.320 0.001 0.000 0.218 56 A C 1.956 179.348 177.584 -0.321 0.000 1.169 56 A CA 1.596 53.216 52.037 -0.695 0.000 0.635 56 A CB -0.669 17.445 19.000 -1.478 0.000 0.810 56 A HN 0.854 nan 8.150 nan 0.000 0.445 57 E N 0.394 120.561 120.200 -0.056 0.000 2.051 57 E HA -0.222 4.129 4.350 0.001 0.000 0.192 57 E C 1.637 178.228 176.600 -0.016 0.000 0.991 57 E CA 1.647 58.079 56.400 0.052 0.000 0.799 57 E CB -0.265 29.478 29.700 0.071 0.000 0.748 57 E HN 0.519 nan 8.360 nan 0.000 0.449 58 D N -0.951 119.441 120.400 -0.014 0.000 2.097 58 D HA -0.177 4.464 4.640 0.001 0.000 0.195 58 D C 1.874 178.170 176.300 -0.006 0.000 0.989 58 D CA 1.419 55.458 54.000 0.066 0.000 0.827 58 D CB -0.149 40.718 40.800 0.112 0.000 0.966 58 D HN 0.221 nan 8.370 nan 0.000 0.456 59 M N -0.037 119.492 119.600 -0.118 0.000 2.067 59 M HA -0.054 4.427 4.480 0.001 0.000 0.260 59 M C 2.016 178.162 176.300 -0.257 0.000 1.069 59 M CA 1.301 56.456 55.300 -0.243 0.000 1.117 59 M CB -0.633 31.771 32.600 -0.327 0.000 1.334 59 M HN 0.149 nan 8.290 nan 0.000 0.407 60 L N -0.570 120.489 121.223 -0.273 0.000 2.012 60 L HA -0.236 4.104 4.340 0.001 0.000 0.210 60 L C 2.171 179.056 176.870 0.024 0.000 1.073 60 L CA 2.425 57.172 54.840 -0.154 0.000 0.748 60 L CB -0.778 41.225 42.059 -0.092 0.000 0.891 60 L HN 0.653 nan 8.230 nan 0.000 0.431 61 T N -5.086 109.455 114.554 -0.021 0.000 3.009 61 T HA -0.084 4.267 4.350 0.001 0.000 0.258 61 T C 1.686 176.370 174.700 -0.027 0.000 1.063 61 T CA 0.735 62.831 62.100 -0.006 0.000 1.139 61 T CB -0.619 68.246 68.868 -0.005 0.000 0.890 61 T HN 0.426 nan 8.240 nan 0.000 0.471 62 c N 0.610 119.168 118.600 -0.070 0.000 2.780 62 c HA 0.391 4.962 4.570 0.001 0.000 0.267 62 c C 2.954 176.899 174.090 -0.241 0.000 1.266 62 c CA -0.682 55.620 56.329 -0.046 0.000 1.709 62 c CB -1.579 41.036 42.510 0.176 0.000 1.975 62 c HN 0.798 nan 8.230 nan 0.000 0.582 63 c N 1.034 119.257 118.600 -0.629 0.000 2.446 63 c HA 0.370 4.940 4.570 0.001 0.000 0.277 63 c C 1.823 175.814 174.090 -0.165 0.000 1.275 63 c CA 1.713 57.591 56.329 -0.751 0.000 1.727 63 c CB -1.517 40.585 42.510 -0.681 0.000 2.010 63 c HN 0.797 nan 8.230 nan 0.000 0.486 64 G N -0.746 107.990 108.800 -0.107 0.000 2.584 64 G HA2 -0.010 3.951 3.960 0.001 0.000 0.229 64 G HA3 -0.010 3.951 3.960 0.001 0.000 0.229 64 G C 0.785 175.645 174.900 -0.067 0.000 1.320 64 G CA 0.044 45.116 45.100 -0.046 0.000 0.891 64 G HN 1.180 nan 8.290 nan 0.000 0.573 65 G N -0.534 108.253 108.800 -0.023 0.000 2.475 65 G HA2 -0.133 3.828 3.960 0.001 0.000 0.220 65 G HA3 -0.133 3.828 3.960 0.001 0.000 0.220 65 G C 1.409 176.331 174.900 0.037 0.000 1.125 65 G CA 1.736 46.831 45.100 -0.008 0.000 0.755 65 G HN 0.874 nan 8.290 nan 0.000 0.565 66 E N -0.148 120.084 120.200 0.054 0.000 2.209 66 E HA -0.117 4.233 4.350 0.001 0.000 0.196 66 E C 1.634 178.308 176.600 0.124 0.000 0.993 66 E CA 0.847 57.310 56.400 0.105 0.000 0.819 66 E CB -0.249 29.531 29.700 0.134 0.000 0.745 66 E HN 0.430 nan 8.360 nan 0.000 0.477 67 c N -0.605 117.958 118.600 -0.061 0.000 3.038 67 c HA 0.491 5.061 4.570 0.001 0.000 0.279 67 c C 1.222 174.770 174.090 -0.903 0.000 1.276 67 c CA 0.130 56.254 56.329 -0.342 0.000 1.697 67 c CB -0.390 41.792 42.510 -0.548 0.000 2.032 67 c HN 0.636 nan 8.230 nan 0.000 0.636 68 G N 1.269 109.676 108.800 -0.654 0.000 2.541 68 G HA2 -0.113 3.847 3.960 0.001 0.000 0.208 68 G HA3 -0.113 3.847 3.960 0.001 0.000 0.208 68 G C -0.822 173.751 174.900 -0.545 0.000 1.191 68 G CA 0.362 44.839 45.100 -1.039 0.000 1.217 68 G HN 0.176 nan 8.290 nan 0.000 0.566 69 D N 0.948 121.026 120.400 -0.537 0.000 2.945 69 D HA 0.555 5.196 4.640 0.001 0.000 0.369 69 D C 1.299 177.549 176.300 -0.084 0.000 1.294 69 D CA 1.669 55.527 54.000 -0.236 0.000 0.778 69 D CB -0.099 40.599 40.800 -0.171 0.000 1.188 69 D HN 1.691 nan 8.370 nan 0.000 0.479 70 G N 0.474 109.288 108.800 0.024 0.000 2.685 70 G HA2 -0.435 3.526 3.960 0.001 0.000 0.329 70 G HA3 -0.435 3.526 3.960 0.001 0.000 0.329 70 G C 1.528 176.632 174.900 0.341 0.000 1.271 70 G CA 0.540 45.809 45.100 0.282 0.000 1.003 70 G HN 0.485 nan 8.290 nan 0.000 0.549 71 c N 0.964 119.674 118.600 0.183 0.000 2.485 71 c HA 0.131 4.701 4.570 0.001 0.000 0.283 71 c C 2.274 176.431 174.090 0.111 0.000 1.478 71 c CA 1.081 57.498 56.329 0.147 0.000 1.741 71 c CB -1.653 40.902 42.510 0.075 0.000 1.675 71 c HN 0.571 nan 8.230 nan 0.000 0.573 72 N N 0.353 119.100 118.700 0.079 0.000 2.270 72 N HA 0.337 5.078 4.740 0.001 0.000 0.198 72 N C 0.527 176.033 175.510 -0.006 0.000 1.117 72 N CA 0.947 54.008 53.050 0.019 0.000 0.845 72 N CB 0.307 38.782 38.487 -0.021 0.000 0.980 72 N HN 0.563 nan 8.380 nan 0.000 0.486 73 G N -2.107 106.726 108.800 0.055 0.000 2.587 73 G HA2 0.356 4.317 3.960 0.001 0.000 0.686 73 G HA3 0.356 4.317 3.960 0.001 0.000 0.686 73 G C -0.359 174.230 174.900 -0.517 0.000 1.236 73 G CA -0.664 44.417 45.100 -0.031 0.000 0.820 73 G HN 0.425 nan 8.290 nan 0.000 0.645 74 G N -1.302 106.991 108.800 -0.845 0.000 2.682 74 G HA2 0.809 4.770 3.960 0.001 0.000 0.303 74 G HA3 0.809 4.770 3.960 0.001 0.000 0.303 74 G C -1.331 172.956 174.900 -1.022 0.000 1.341 74 G CA -0.747 43.345 45.100 -1.681 0.000 0.784 74 G HN 1.062 nan 8.290 nan 0.000 0.497 75 F N 0.569 120.222 119.950 -0.495 0.000 2.375 75 F HA 0.387 4.914 4.527 0.001 0.000 0.361 75 F C -1.618 174.201 175.800 0.032 0.000 1.117 75 F CA -1.882 56.024 58.000 -0.156 0.000 1.037 75 F CB 2.580 41.496 39.000 -0.140 0.000 1.192 75 F HN 0.187 nan 8.300 nan 0.000 0.452 76 P HA -0.259 nan 4.420 nan 0.000 0.215 76 P C 1.756 179.312 177.300 0.426 0.000 1.163 76 P CA 2.266 65.591 63.100 0.376 0.000 0.894 76 P CB 0.096 31.958 31.700 0.269 0.000 0.791 77 S N -1.229 114.636 115.700 0.274 0.000 2.400 77 S HA -0.116 4.355 4.470 0.001 0.000 0.232 77 S C 2.291 177.072 174.600 0.301 0.000 1.025 77 S CA 1.451 59.789 58.200 0.230 0.000 0.993 77 S CB -1.926 61.334 63.200 0.101 0.000 0.808 77 S HN 0.233 nan 8.310 nan 0.000 0.478 78 G N 1.353 110.326 108.800 0.289 0.000 2.408 78 G HA2 0.127 4.088 3.960 0.001 0.000 0.217 78 G HA3 0.127 4.088 3.960 0.001 0.000 0.217 78 G C 1.638 176.734 174.900 0.325 0.000 1.150 78 G CA 0.700 45.960 45.100 0.267 0.000 0.776 78 G HN 0.768 nan 8.290 nan 0.000 0.542 79 A N 0.362 123.414 122.820 0.387 0.000 1.877 79 A HA -0.024 4.296 4.320 0.001 0.000 0.216 79 A C 2.149 179.930 177.584 0.328 0.000 1.186 79 A CA 1.468 53.737 52.037 0.386 0.000 0.620 79 A CB -0.683 18.547 19.000 0.383 0.000 0.822 79 A HN 0.471 nan 8.150 nan 0.000 0.443 80 W N 0.436 121.880 121.300 0.240 0.000 2.425 80 W HA -0.069 4.591 4.660 0.000 0.000 0.277 80 W C 2.013 178.719 176.519 0.312 0.000 1.231 80 W CA 1.043 58.556 57.345 0.280 0.000 1.248 80 W CB -0.468 29.093 29.460 0.169 0.000 1.117 80 W HN 0.311 nan 8.180 nan 0.000 0.568 81 N N -0.240 118.726 118.700 0.443 0.000 2.120 81 N HA -0.194 4.546 4.740 0.001 0.000 0.188 81 N C 1.548 177.242 175.510 0.307 0.000 1.024 81 N CA 1.344 54.581 53.050 0.312 0.000 0.852 81 N CB -1.128 37.510 38.487 0.252 0.000 1.003 81 N HN 0.160 nan 8.380 nan 0.000 0.424 82 F N -0.240 119.834 119.950 0.207 0.000 2.171 82 F HA -0.191 4.338 4.527 0.003 0.000 0.300 82 F C 2.180 178.089 175.800 0.182 0.000 1.090 82 F CA 1.145 59.245 58.000 0.168 0.000 1.293 82 F CB -0.171 38.922 39.000 0.155 0.000 1.013 82 F HN 0.126 nan 8.300 nan 0.000 0.486 83 W N 1.725 123.048 121.300 0.038 0.000 2.363 83 W HA -0.196 4.465 4.660 0.001 0.000 0.296 83 W C 2.635 179.111 176.519 -0.072 0.000 1.212 83 W CA 2.781 60.058 57.345 -0.113 0.000 1.260 83 W CB -1.006 28.393 29.460 -0.102 0.000 1.131 83 W HN 0.157 nan 8.180 nan 0.000 0.530 84 T N -2.217 112.326 114.554 -0.017 0.000 3.014 84 T HA -0.065 4.286 4.350 0.001 0.000 0.263 84 T C 1.868 176.585 174.700 0.029 0.000 1.078 84 T CA 1.372 63.406 62.100 -0.110 0.000 1.135 84 T CB -0.247 68.590 68.868 -0.051 0.000 0.895 84 T HN 0.230 nan 8.240 nan 0.000 0.480 85 K N 0.529 120.937 120.400 0.014 0.000 2.078 85 K HA 0.103 4.423 4.320 0.001 0.000 0.203 85 K C 1.887 178.503 176.600 0.026 0.000 1.043 85 K CA 0.508 56.808 56.287 0.022 0.000 0.960 85 K CB 0.235 32.752 32.500 0.028 0.000 0.761 85 K HN 0.038 nan 8.250 nan 0.000 0.448 86 K N -0.202 120.020 120.400 -0.296 0.000 2.367 86 K HA 0.188 4.509 4.320 0.001 0.000 0.195 86 K C 0.415 176.573 176.600 -0.736 0.000 1.060 86 K CA 0.696 56.737 56.287 -0.410 0.000 1.022 86 K CB 1.111 33.139 32.500 -0.786 0.000 0.894 86 K HN 0.427 nan 8.250 nan 0.000 0.540 87 G N 1.550 109.810 108.800 -0.900 0.000 2.829 87 G HA2 -0.233 3.727 3.960 0.001 0.000 0.628 87 G HA3 -0.233 3.727 3.960 0.001 0.000 0.628 87 G C -0.958 173.617 174.900 -0.541 0.000 1.412 87 G CA -0.747 43.686 45.100 -1.111 0.000 0.864 87 G HN 0.103 nan 8.290 nan 0.000 0.544 88 L N -0.136 120.935 121.223 -0.254 0.000 2.408 88 L HA 0.686 5.027 4.340 0.001 0.000 0.268 88 L C 0.971 177.783 176.870 -0.097 0.000 0.986 88 L CA -1.256 53.524 54.840 -0.099 0.000 0.820 88 L CB 1.982 44.013 42.059 -0.047 0.000 1.303 88 L HN 1.014 nan 8.230 nan 0.000 0.411 89 V N -0.520 119.310 119.914 -0.139 0.000 3.403 89 V HA 0.648 4.769 4.120 0.001 0.000 0.305 89 V C 0.566 176.620 176.094 -0.067 0.000 1.060 89 V CA -0.490 61.746 62.300 -0.105 0.000 1.053 89 V CB 1.487 33.176 31.823 -0.224 0.000 1.198 89 V HN 0.877 nan 8.190 nan 0.000 0.447 90 S N -0.120 115.544 115.700 -0.060 0.000 2.632 90 S HA 0.819 5.290 4.470 0.001 0.000 0.267 90 S C 0.177 174.667 174.600 -0.184 0.000 1.276 90 S CA 0.044 58.167 58.200 -0.129 0.000 0.998 90 S CB 0.901 64.052 63.200 -0.082 0.000 0.953 90 S HN 2.448 nan 8.310 nan 0.000 0.547 91 G N -0.262 108.434 108.800 -0.173 0.000 2.174 91 G HA2 0.514 4.475 3.960 0.001 0.000 0.312 91 G HA3 0.514 4.475 3.960 0.001 0.000 0.312 91 G C -0.237 174.594 174.900 -0.115 0.000 1.663 91 G CA -0.360 44.649 45.100 -0.152 0.000 0.920 91 G HN 0.995 nan 8.290 nan 0.000 0.664 92 G N 0.191 108.942 108.800 -0.080 0.000 2.531 92 G HA2 0.654 4.615 3.960 0.001 0.000 0.253 92 G HA3 0.654 4.615 3.960 0.001 0.000 0.253 92 G C 0.577 175.487 174.900 0.017 0.000 1.439 92 G CA -1.032 44.045 45.100 -0.039 0.000 1.056 92 G HN 0.778 nan 8.290 nan 0.000 0.555 93 L N -0.754 120.500 121.223 0.052 0.000 2.476 93 L HA 0.160 4.501 4.340 0.001 0.000 0.264 93 L C 0.410 177.379 176.870 0.166 0.000 1.224 93 L CA -0.664 54.256 54.840 0.133 0.000 0.821 93 L CB 0.332 42.465 42.059 0.124 0.000 1.101 93 L HN 0.527 nan 8.230 nan 0.000 0.488 94 Y N 2.576 122.959 120.300 0.138 0.000 2.717 94 Y HA -0.176 4.375 4.550 0.003 0.000 0.330 94 Y C 1.240 177.158 175.900 0.028 0.000 1.217 94 Y CA 0.655 58.806 58.100 0.086 0.000 1.506 94 Y CB 0.013 38.539 38.460 0.110 0.000 1.268 94 Y HN 0.634 nan 8.280 nan 0.000 0.561 95 N N 1.830 120.149 118.700 -0.635 0.000 2.753 95 N HA -0.282 4.459 4.740 0.001 0.000 0.251 95 N C 1.036 176.485 175.510 -0.102 0.000 1.097 95 N CA 1.243 54.006 53.050 -0.479 0.000 0.786 95 N CB -1.196 37.056 38.487 -0.392 0.000 1.137 95 N HN 0.767 nan 8.380 nan 0.000 0.566 96 S N -1.461 114.194 115.700 -0.075 0.000 2.446 96 S HA -0.031 4.439 4.470 0.001 0.000 0.225 96 S C 0.727 175.412 174.600 0.141 0.000 1.016 96 S CA 1.349 59.584 58.200 0.057 0.000 0.943 96 S CB -0.089 63.133 63.200 0.037 0.000 0.786 96 S HN 0.526 nan 8.310 nan 0.000 0.508 97 H N -0.657 118.382 119.070 -0.051 0.000 2.958 97 H HA -0.095 4.462 4.556 0.002 0.000 0.274 97 H C -0.681 174.637 175.328 -0.018 0.000 1.184 97 H CA 0.665 56.691 56.048 -0.037 0.000 1.143 97 H CB -2.354 27.394 29.762 -0.022 0.000 1.297 97 H HN 0.336 nan 8.280 nan 0.000 0.356 98 V N 0.354 120.285 119.914 0.029 0.000 2.407 98 V HA 0.615 4.735 4.120 0.001 0.000 0.278 98 V C 1.250 177.289 176.094 -0.090 0.000 1.037 98 V CA 0.523 62.831 62.300 0.012 0.000 0.900 98 V CB 1.202 33.034 31.823 0.015 0.000 0.983 98 V HN 0.916 nan 8.190 nan 0.000 0.459 99 G N 3.454 112.166 108.800 -0.148 0.000 2.760 99 G HA2 -0.219 3.742 3.960 0.001 0.000 0.246 99 G HA3 -0.219 3.742 3.960 0.001 0.000 0.246 99 G C 0.826 175.170 174.900 -0.926 0.000 1.359 99 G CA -0.094 44.708 45.100 -0.497 0.000 0.861 99 G HN 1.062 nan 8.290 nan 0.000 0.541 100 c N 0.015 117.943 118.600 -1.121 0.000 2.436 100 c HA 0.215 4.786 4.570 0.001 0.000 0.277 100 c C 1.527 175.462 174.090 -0.257 0.000 1.241 100 c CA 1.865 57.761 56.329 -0.721 0.000 1.721 100 c CB -1.017 41.305 42.510 -0.315 0.000 2.043 100 c HN 0.607 nan 8.230 nan 0.000 0.472 101 R N 0.442 120.838 120.500 -0.173 0.000 2.513 101 R HA 0.331 4.672 4.340 0.001 0.000 0.283 101 R C -2.834 173.422 176.300 -0.074 0.000 1.535 101 R CA -1.370 54.684 56.100 -0.076 0.000 1.315 101 R CB 1.222 31.530 30.300 0.013 0.000 1.163 101 R HN 0.332 nan 8.270 nan 0.000 0.573 102 P HA -0.095 nan 4.420 nan 0.000 0.272 102 P C -0.786 176.543 177.300 0.049 0.000 1.230 102 P CA -0.284 62.787 63.100 -0.049 0.000 0.788 102 P CB 0.418 32.044 31.700 -0.124 0.000 0.949 103 Y N 1.568 121.855 120.300 -0.021 0.000 2.620 103 Y HA 0.021 4.572 4.550 0.000 0.000 0.330 103 Y C 1.581 177.565 175.900 0.141 0.000 1.186 103 Y CA 0.439 58.576 58.100 0.061 0.000 1.467 103 Y CB 0.281 38.831 38.460 0.149 0.000 1.262 103 Y HN 0.346 nan 8.280 nan 0.000 0.550 104 S N 4.217 119.775 115.700 -0.238 0.000 2.556 104 S HA 0.273 4.743 4.470 0.001 0.000 0.216 104 S C 0.136 174.668 174.600 -0.113 0.000 0.970 104 S CA -0.140 58.002 58.200 -0.096 0.000 0.912 104 S CB -0.378 62.747 63.200 -0.125 0.000 0.790 104 S HN 0.486 nan 8.310 nan 0.000 0.504 105 I N 2.955 123.194 120.570 -0.551 0.000 2.321 105 I HA 0.405 4.576 4.170 0.001 0.000 0.291 105 I C -2.662 173.172 176.117 -0.471 0.000 0.998 105 I CA -2.808 58.208 61.300 -0.474 0.000 1.227 105 I CB 1.533 39.218 38.000 -0.527 0.000 1.368 105 I HN -0.063 nan 8.210 nan 0.000 0.466 106 P HA 0.047 nan 4.420 nan 0.000 0.266 106 P C -2.348 174.692 177.300 -0.432 0.000 1.195 106 P CA -0.682 61.756 63.100 -1.103 0.000 0.768 106 P CB -0.224 30.993 31.700 -0.805 0.000 0.838 107 P HA 0.089 nan 4.420 nan 0.000 0.272 107 P C -0.638 176.591 177.300 -0.119 0.000 1.230 107 P CA -0.002 63.055 63.100 -0.071 0.000 0.788 107 P CB 0.566 32.279 31.700 0.022 0.000 0.949 108 c N -1.091 117.440 118.600 -0.115 0.000 3.336 108 c HA 0.527 5.097 4.570 0.001 0.000 0.339 108 c C -0.616 173.332 174.090 -0.236 0.000 1.468 108 c CA -0.913 55.284 56.329 -0.221 0.000 1.287 108 c CB 1.278 43.580 42.510 -0.347 0.000 1.682 108 c HN 0.413 nan 8.230 nan 0.000 0.451 109 E N 1.203 121.250 120.200 -0.255 0.000 2.152 109 E HA 0.264 4.614 4.350 0.001 0.000 0.285 109 E C -0.507 175.875 176.600 -0.363 0.000 1.043 109 E CA 0.165 56.461 56.400 -0.174 0.000 0.839 109 E CB 0.257 29.893 29.700 -0.108 0.000 1.069 109 E HN 0.645 nan 8.360 nan 0.000 0.399 110 H N 3.954 122.898 119.070 -0.209 0.000 2.787 110 H HA 0.105 4.662 4.556 0.001 0.000 0.275 110 H C 0.096 175.284 175.328 -0.233 0.000 1.183 110 H CA -0.279 55.476 56.048 -0.488 0.000 1.290 110 H CB 0.097 29.483 29.762 -0.628 0.000 1.438 110 H HN 0.586 nan 8.280 nan 0.000 0.487 111 H N -0.165 118.849 119.070 -0.093 0.000 2.820 111 H HA -0.158 4.397 4.556 -0.001 0.000 0.295 111 H C 0.094 175.487 175.328 0.108 0.000 1.187 111 H CA 0.913 56.968 56.048 0.011 0.000 1.144 111 H CB -1.987 27.803 29.762 0.046 0.000 1.354 111 H HN 0.432 nan 8.280 nan 0.000 0.395 112 V N -3.280 116.711 119.914 0.127 0.000 3.188 112 V HA 0.588 4.708 4.120 0.001 0.000 0.305 112 V C 0.011 176.129 176.094 0.040 0.000 1.232 112 V CA -1.304 61.062 62.300 0.109 0.000 1.043 112 V CB 2.713 34.630 31.823 0.157 0.000 1.068 112 V HN 0.068 nan 8.190 nan 0.000 0.439 113 N N 0.822 119.539 118.700 0.029 0.000 2.509 113 N HA 0.859 5.599 4.740 0.001 0.000 0.287 113 N C 0.095 175.613 175.510 0.015 0.000 1.121 113 N CA 0.657 53.712 53.050 0.008 0.000 0.977 113 N CB 1.895 40.385 38.487 0.005 0.000 1.167 113 N HN 1.370 nan 8.380 nan 0.000 0.476 114 G N -1.057 107.745 108.800 0.003 0.000 2.489 114 G HA2 0.165 4.126 3.960 0.001 0.000 0.305 114 G HA3 0.165 4.126 3.960 0.001 0.000 0.305 114 G C 0.181 175.081 174.900 0.001 0.000 1.311 114 G CA -0.180 44.926 45.100 0.011 0.000 0.813 114 G HN 0.379 nan 8.290 nan 0.000 0.480 115 S N -1.078 114.627 115.700 0.008 0.000 2.496 115 S HA 0.184 4.654 4.470 0.001 0.000 0.224 115 S C 1.052 175.648 174.600 -0.006 0.000 0.996 115 S CA 0.209 58.411 58.200 0.004 0.000 0.927 115 S CB 0.014 63.222 63.200 0.014 0.000 0.774 115 S HN 0.506 nan 8.310 nan 0.000 0.524 116 R N 1.878 122.372 120.500 -0.011 0.000 2.543 116 R HA 0.473 4.814 4.340 0.001 0.000 0.268 116 R C -2.778 173.486 176.300 -0.060 0.000 1.067 116 R CA -2.124 53.957 56.100 -0.031 0.000 1.142 116 R CB -0.051 30.230 30.300 -0.033 0.000 1.110 116 R HN 0.178 nan 8.270 nan 0.000 0.549 117 P HA 0.063 nan 4.420 nan 0.000 0.272 117 P C -2.426 174.788 177.300 -0.142 0.000 1.223 117 P CA -1.073 61.968 63.100 -0.099 0.000 0.784 117 P CB 0.211 31.849 31.700 -0.103 0.000 0.923 118 P HA 0.026 nan 4.420 nan 0.000 0.271 118 P C -0.484 176.658 177.300 -0.264 0.000 1.218 118 P CA -0.025 62.955 63.100 -0.200 0.000 0.780 118 P CB 0.458 32.062 31.700 -0.160 0.000 0.901 119 c N 2.354 120.718 118.600 -0.393 0.000 2.676 119 c HA 0.360 4.931 4.570 0.001 0.000 0.416 119 c C 1.261 175.154 174.090 -0.327 0.000 1.299 119 c CA 0.275 56.336 56.329 -0.447 0.000 2.048 119 c CB -0.410 41.654 42.510 -0.743 0.000 2.713 119 c HN 0.651 nan 8.230 nan 0.000 0.624 120 T N -0.287 114.114 114.554 -0.255 0.000 2.841 120 T HA 0.516 4.867 4.350 0.001 0.000 0.283 120 T C 0.994 175.597 174.700 -0.163 0.000 1.000 120 T CA 0.008 61.997 62.100 -0.184 0.000 0.977 120 T CB 1.706 70.490 68.868 -0.139 0.000 0.979 120 T HN 0.795 nan 8.240 nan 0.000 0.446 121 G N 1.040 109.761 108.800 -0.132 0.000 2.448 121 G HA2 -0.021 3.940 3.960 0.001 0.000 0.219 121 G HA3 -0.021 3.940 3.960 0.001 0.000 0.219 121 G C 0.348 175.204 174.900 -0.072 0.000 1.127 121 G CA 0.177 45.218 45.100 -0.098 0.000 0.766 121 G HN 0.826 nan 8.290 nan 0.000 0.552 122 E N 0.430 120.587 120.200 -0.072 0.000 2.152 122 E HA 0.493 4.844 4.350 0.001 0.000 0.285 122 E C -0.051 176.513 176.600 -0.061 0.000 1.043 122 E CA -0.289 56.078 56.400 -0.056 0.000 0.839 122 E CB 1.200 30.869 29.700 -0.052 0.000 1.069 122 E HN 0.189 nan 8.360 nan 0.000 0.399 123 G N 3.206 111.979 108.800 -0.046 0.000 2.753 123 G HA2 0.199 4.160 3.960 0.001 0.000 0.295 123 G HA3 0.199 4.160 3.960 0.001 0.000 0.295 123 G C -1.181 173.702 174.900 -0.029 0.000 1.437 123 G CA -0.719 44.353 45.100 -0.047 0.000 1.094 123 G HN 0.311 nan 8.290 nan 0.000 0.540 124 D N 1.247 121.627 120.400 -0.033 0.000 2.225 124 D HA 0.394 5.034 4.640 0.001 0.000 0.249 124 D C 0.463 176.752 176.300 -0.017 0.000 1.052 124 D CA 0.125 54.112 54.000 -0.022 0.000 0.909 124 D CB 1.568 42.353 40.800 -0.026 0.000 1.186 124 D HN 0.207 nan 8.370 nan 0.000 0.431 125 T N 3.014 117.568 114.554 0.000 0.000 2.853 125 T HA 0.226 4.576 4.350 0.001 0.000 0.298 125 T C -1.949 172.744 174.700 -0.012 0.000 0.978 125 T CA -0.785 61.322 62.100 0.011 0.000 1.152 125 T CB 0.420 69.307 68.868 0.032 0.000 0.914 125 T HN 0.122 nan 8.240 nan 0.000 0.539 126 P HA 0.213 nan 4.420 nan 0.000 0.272 126 P C 0.109 177.394 177.300 -0.027 0.000 1.240 126 P CA -0.605 62.471 63.100 -0.041 0.000 0.791 126 P CB 0.582 32.239 31.700 -0.070 0.000 0.978 127 K N 0.061 120.443 120.400 -0.030 0.000 2.319 127 K HA 0.147 4.468 4.320 0.001 0.000 0.265 127 K C -0.049 176.535 176.600 -0.028 0.000 1.000 127 K CA -0.184 56.087 56.287 -0.026 0.000 0.943 127 K CB 0.267 32.749 32.500 -0.030 0.000 0.950 127 K HN 0.464 nan 8.250 nan 0.000 0.485 128 c N 2.772 121.358 118.600 -0.024 0.000 2.289 128 c HA 0.217 4.788 4.570 0.001 0.000 0.340 128 c C 0.340 174.392 174.090 -0.063 0.000 1.152 128 c CA -0.290 56.025 56.329 -0.024 0.000 1.650 128 c CB -1.257 41.253 42.510 0.000 0.000 2.203 128 c HN 0.621 nan 8.230 nan 0.000 0.511 129 S N 5.138 120.782 115.700 -0.094 0.000 2.438 129 S HA 0.407 4.878 4.470 0.001 0.000 0.316 129 S C 0.175 174.576 174.600 -0.331 0.000 1.084 129 S CA -0.485 57.624 58.200 -0.152 0.000 1.107 129 S CB 0.228 63.366 63.200 -0.103 0.000 0.981 129 S HN 0.838 nan 8.310 nan 0.000 0.466 130 K N 3.965 124.069 120.400 -0.493 0.000 3.006 130 K HA 0.161 4.482 4.320 0.001 0.000 0.262 130 K C 0.094 176.204 176.600 -0.817 0.000 1.289 130 K CA -0.166 55.405 56.287 -1.192 0.000 1.245 130 K CB -0.236 31.776 32.500 -0.813 0.000 1.614 130 K HN 0.742 nan 8.250 nan 0.000 0.322 131 T N -3.234 111.066 114.554 -0.424 0.000 2.864 131 T HA 0.437 4.787 4.350 0.001 0.000 0.299 131 T C -0.091 174.656 174.700 0.077 0.000 1.166 131 T CA -0.863 61.195 62.100 -0.069 0.000 1.007 131 T CB 1.234 70.073 68.868 -0.048 0.000 1.219 131 T HN 0.122 nan 8.240 nan 0.000 0.506 132 c N 1.840 120.531 118.600 0.151 0.000 2.349 132 c HA 0.685 5.256 4.570 0.001 0.000 0.361 132 c C 0.840 174.988 174.090 0.097 0.000 1.189 132 c CA -0.825 55.593 56.329 0.149 0.000 2.155 132 c CB 0.763 43.442 42.510 0.282 0.000 2.336 132 c HN 1.108 nan 8.230 nan 0.000 0.540 133 E N 2.619 122.852 120.200 0.054 0.000 2.436 133 E HA 0.189 4.540 4.350 0.001 0.000 0.262 133 E C -2.375 174.292 176.600 0.112 0.000 1.063 133 E CA -0.652 55.779 56.400 0.052 0.000 0.944 133 E CB -0.198 29.512 29.700 0.016 0.000 0.950 133 E HN 0.427 nan 8.360 nan 0.000 0.444 134 P HA 0.016 nan 4.420 nan 0.000 0.268 134 P C 0.689 178.058 177.300 0.114 0.000 1.204 134 P CA 0.822 63.977 63.100 0.092 0.000 0.768 134 P CB 0.941 32.680 31.700 0.066 0.000 0.842 135 G N 1.738 110.599 108.800 0.101 0.000 2.241 135 G HA2 -0.283 3.678 3.960 0.001 0.000 0.244 135 G HA3 -0.283 3.678 3.960 0.001 0.000 0.244 135 G C -0.186 174.783 174.900 0.115 0.000 0.998 135 G CA -0.012 45.142 45.100 0.091 0.000 0.621 135 G HN 0.612 nan 8.290 nan 0.000 0.519 136 Y N 2.384 122.709 120.300 0.041 0.000 2.299 136 Y HA 0.616 5.167 4.550 0.002 0.000 0.326 136 Y C 0.249 176.173 175.900 0.040 0.000 1.164 136 Y CA 0.205 58.330 58.100 0.042 0.000 1.234 136 Y CB 1.453 39.942 38.460 0.049 0.000 1.219 136 Y HN 0.182 nan 8.280 nan 0.000 0.497 137 S N 6.913 122.100 115.700 -0.854 0.000 2.549 137 S HA 0.492 4.962 4.470 0.001 0.000 0.280 137 S C -2.625 171.465 174.600 -0.851 0.000 1.109 137 S CA -1.204 56.663 58.200 -0.555 0.000 0.905 137 S CB 2.109 65.141 63.200 -0.279 0.000 1.081 137 S HN 0.607 nan 8.310 nan 0.000 0.477 138 P HA 0.268 nan 4.420 nan 0.000 0.307 138 P C -0.135 177.190 177.300 0.041 0.000 1.306 138 P CA -0.440 62.599 63.100 -0.103 0.000 0.742 138 P CB 0.122 31.797 31.700 -0.042 0.000 1.349 139 S N -1.728 114.015 115.700 0.072 0.000 2.596 139 S HA -0.049 4.422 4.470 0.001 0.000 0.260 139 S C 1.303 176.019 174.600 0.194 0.000 1.336 139 S CA -0.246 58.038 58.200 0.140 0.000 0.993 139 S CB -0.473 62.793 63.200 0.110 0.000 0.923 139 S HN 0.505 nan 8.310 nan 0.000 0.567 140 Y N 1.658 122.017 120.300 0.100 0.000 2.081 140 Y HA -0.213 4.338 4.550 0.001 0.000 0.280 140 Y C 2.564 178.504 175.900 0.066 0.000 1.163 140 Y CA 2.425 60.576 58.100 0.085 0.000 1.135 140 Y CB -0.406 38.091 38.460 0.061 0.000 0.970 140 Y HN 0.864 nan 8.280 nan 0.000 0.498 141 K N 0.333 120.832 120.400 0.165 0.000 2.063 141 K HA -0.231 4.089 4.320 0.001 0.000 0.208 141 K C 1.785 178.382 176.600 -0.005 0.000 1.048 141 K CA 2.139 58.465 56.287 0.065 0.000 0.928 141 K CB -0.263 32.318 32.500 0.134 0.000 0.713 141 K HN 0.528 nan 8.250 nan 0.000 0.442 142 E N -0.022 120.190 120.200 0.020 0.000 2.347 142 E HA -0.148 4.203 4.350 0.001 0.000 0.196 142 E C 0.900 177.476 176.600 -0.039 0.000 1.008 142 E CA 0.864 57.264 56.400 0.000 0.000 0.852 142 E CB 0.075 29.783 29.700 0.013 0.000 0.783 142 E HN 0.348 nan 8.360 nan 0.000 0.505 143 D N 0.406 120.779 120.400 -0.044 0.000 2.339 143 D HA -0.017 4.624 4.640 0.001 0.000 0.217 143 D C -0.091 176.112 176.300 -0.162 0.000 1.050 143 D CA 0.149 54.131 54.000 -0.031 0.000 0.856 143 D CB 0.307 41.188 40.800 0.135 0.000 0.922 143 D HN -0.212 nan 8.370 nan 0.000 0.518 144 K N 0.622 120.872 120.400 -0.251 0.000 2.368 144 K HA 0.141 4.462 4.320 0.001 0.000 0.282 144 K C -0.709 175.668 176.600 -0.373 0.000 1.035 144 K CA -0.009 56.067 56.287 -0.351 0.000 0.973 144 K CB 0.634 32.862 32.500 -0.453 0.000 0.957 144 K HN 0.290 nan 8.250 nan 0.000 0.474 145 H N 1.814 120.749 119.070 -0.226 0.000 2.539 145 H HA 0.324 4.880 4.556 0.001 0.000 0.332 145 H C -0.723 174.552 175.328 -0.088 0.000 1.031 145 H CA -0.371 55.672 56.048 -0.007 0.000 1.206 145 H CB 0.522 30.343 29.762 0.098 0.000 1.446 145 H HN 0.305 nan 8.280 nan 0.000 0.496 146 F N 0.906 120.863 119.950 0.013 0.000 2.425 146 F HA 0.524 5.052 4.527 0.002 0.000 0.331 146 F C 1.233 176.575 175.800 -0.764 0.000 1.085 146 F CA -0.660 57.155 58.000 -0.308 0.000 1.028 146 F CB 1.526 40.365 39.000 -0.268 0.000 1.177 146 F HN 0.575 nan 8.300 nan 0.000 0.487 147 G N -0.132 107.810 108.800 -1.430 0.000 2.412 147 G HA2 0.384 4.344 3.960 0.001 0.000 0.318 147 G HA3 0.384 4.344 3.960 0.001 0.000 0.318 147 G C -0.452 174.009 174.900 -0.732 0.000 1.146 147 G CA -0.403 43.502 45.100 -1.992 0.000 0.882 147 G HN 0.883 nan 8.290 nan 0.000 0.501 148 c N 0.714 119.032 118.600 -0.470 0.000 3.038 148 c HA 0.589 5.160 4.570 0.001 0.000 0.279 148 c C 0.983 175.009 174.090 -0.108 0.000 1.276 148 c CA 0.119 56.320 56.329 -0.214 0.000 1.697 148 c CB -1.747 40.679 42.510 -0.139 0.000 2.032 148 c HN 0.894 nan 8.230 nan 0.000 0.636 149 S N -0.859 114.788 115.700 -0.087 0.000 2.543 149 S HA 0.599 5.069 4.470 0.001 0.000 0.274 149 S C -1.090 173.582 174.600 0.120 0.000 1.149 149 S CA -0.318 57.924 58.200 0.070 0.000 0.866 149 S CB 1.488 64.793 63.200 0.176 0.000 1.111 149 S HN 0.130 nan 8.310 nan 0.000 0.457 150 S N 1.670 117.460 115.700 0.151 0.000 2.736 150 S HA 0.785 5.255 4.470 0.001 0.000 0.285 150 S C -1.352 173.292 174.600 0.074 0.000 1.163 150 S CA -0.628 57.629 58.200 0.094 0.000 1.025 150 S CB 0.276 63.602 63.200 0.210 0.000 1.030 150 S HN 1.268 nan 8.310 nan 0.000 0.486 151 Y N 0.607 120.892 120.300 -0.026 0.000 2.677 151 Y HA 0.844 5.395 4.550 0.002 0.000 0.334 151 Y C -0.612 175.213 175.900 -0.126 0.000 1.154 151 Y CA -1.306 56.758 58.100 -0.060 0.000 1.070 151 Y CB 0.849 39.278 38.460 -0.053 0.000 1.294 151 Y HN 0.345 nan 8.280 nan 0.000 0.475 152 S N 1.087 116.874 115.700 0.144 0.000 2.478 152 S HA 0.603 5.074 4.470 0.001 0.000 0.312 152 S C -0.919 173.731 174.600 0.083 0.000 1.094 152 S CA -0.800 57.421 58.200 0.034 0.000 1.081 152 S CB 1.415 64.620 63.200 0.007 0.000 1.007 152 S HN 0.552 nan 8.310 nan 0.000 0.475 153 V N 2.924 122.864 119.914 0.042 0.000 2.546 153 V HA 0.517 4.638 4.120 0.001 0.000 0.284 153 V C 0.848 176.942 176.094 0.000 0.000 1.050 153 V CA -0.787 61.534 62.300 0.035 0.000 0.981 153 V CB 0.912 32.746 31.823 0.017 0.000 0.990 153 V HN 1.022 nan 8.190 nan 0.000 0.474 154 A N 3.578 126.398 122.820 0.000 0.000 2.448 154 A HA 0.110 4.431 4.320 0.001 0.000 0.239 154 A C 0.856 178.441 177.584 0.001 0.000 1.080 154 A CA -0.111 51.925 52.037 -0.001 0.000 0.779 154 A CB -0.130 18.868 19.000 -0.004 0.000 1.026 154 A HN 0.854 nan 8.150 nan 0.000 0.499 155 N N 2.126 120.831 118.700 0.009 0.000 2.971 155 N HA -0.026 4.715 4.740 0.001 0.000 0.294 155 N C -0.867 174.663 175.510 0.033 0.000 1.210 155 N CA 0.224 53.288 53.050 0.023 0.000 1.157 155 N CB -0.697 37.807 38.487 0.029 0.000 1.450 155 N HN 0.620 nan 8.380 nan 0.000 0.527 156 N N 1.392 120.112 118.700 0.033 0.000 2.533 156 N HA 0.003 4.744 4.740 0.001 0.000 0.289 156 N C 0.563 176.105 175.510 0.054 0.000 1.103 156 N CA -0.248 52.821 53.050 0.032 0.000 0.877 156 N CB 1.224 39.714 38.487 0.006 0.000 1.419 156 N HN 0.360 nan 8.380 nan 0.000 0.517 157 E N 2.705 122.954 120.200 0.082 0.000 2.065 157 E HA -0.271 4.080 4.350 0.001 0.000 0.201 157 E C 0.556 177.161 176.600 0.009 0.000 1.016 157 E CA 1.781 58.255 56.400 0.123 0.000 0.818 157 E CB 0.355 30.064 29.700 0.015 0.000 0.749 157 E HN 0.382 nan 8.360 nan 0.000 0.453 158 K N 0.724 121.081 120.400 -0.071 0.000 2.057 158 K HA -0.108 4.213 4.320 0.001 0.000 0.207 158 K C 1.999 178.542 176.600 -0.095 0.000 1.049 158 K CA 1.550 57.758 56.287 -0.131 0.000 0.931 158 K CB -0.159 32.272 32.500 -0.114 0.000 0.714 158 K HN 0.253 nan 8.250 nan 0.000 0.440 159 E N -0.100 120.074 120.200 -0.044 0.000 2.106 159 E HA -0.114 4.237 4.350 0.001 0.000 0.192 159 E C 1.933 178.529 176.600 -0.008 0.000 0.984 159 E CA 0.923 57.306 56.400 -0.027 0.000 0.806 159 E CB -0.097 29.592 29.700 -0.017 0.000 0.750 159 E HN 0.248 nan 8.360 nan 0.000 0.458 160 I N 0.520 121.097 120.570 0.011 0.000 2.252 160 I HA -0.276 3.895 4.170 0.001 0.000 0.245 160 I C 2.425 178.573 176.117 0.052 0.000 1.102 160 I CA 1.026 62.336 61.300 0.016 0.000 1.385 160 I CB -0.148 37.840 38.000 -0.021 0.000 1.064 160 I HN 0.132 nan 8.210 nan 0.000 0.414 161 M N 0.314 119.905 119.600 -0.014 0.000 2.117 161 M HA -0.194 4.287 4.480 0.001 0.000 0.262 161 M C 2.537 178.782 176.300 -0.093 0.000 1.065 161 M CA 2.039 57.153 55.300 -0.309 0.000 1.114 161 M CB -0.496 31.531 32.600 -0.955 0.000 1.361 161 M HN 0.316 nan 8.290 nan 0.000 0.408 162 A N -0.011 122.768 122.820 -0.068 0.000 1.902 162 A HA -0.211 4.110 4.320 0.001 0.000 0.217 162 A C 1.947 179.619 177.584 0.146 0.000 1.181 162 A CA 2.100 54.155 52.037 0.031 0.000 0.623 162 A CB -0.665 18.328 19.000 -0.011 0.000 0.818 162 A HN 0.463 nan 8.150 nan 0.000 0.443 163 E N 0.148 120.418 120.200 0.117 0.000 2.051 163 E HA -0.167 4.184 4.350 0.001 0.000 0.192 163 E C 1.564 178.296 176.600 0.219 0.000 0.991 163 E CA 1.558 58.050 56.400 0.153 0.000 0.799 163 E CB -0.387 29.384 29.700 0.119 0.000 0.748 163 E HN 0.452 nan 8.360 nan 0.000 0.449 164 I N 0.162 120.876 120.570 0.241 0.000 2.179 164 I HA -0.196 3.975 4.170 0.001 0.000 0.242 164 I C 2.239 178.545 176.117 0.316 0.000 1.088 164 I CA 1.349 62.842 61.300 0.321 0.000 1.357 164 I CB -1.173 37.090 38.000 0.437 0.000 1.051 164 I HN 0.235 nan 8.210 nan 0.000 0.409 165 Y N 1.353 121.654 120.300 0.003 0.000 2.151 165 Y HA -0.333 4.218 4.550 0.001 0.000 0.284 165 Y C 2.695 178.684 175.900 0.150 0.000 1.166 165 Y CA 2.363 60.301 58.100 -0.269 0.000 1.163 165 Y CB -0.046 38.330 38.460 -0.140 0.000 0.974 165 Y HN 0.114 nan 8.280 nan 0.000 0.511 166 K N -0.471 120.126 120.400 0.327 0.000 2.128 166 K HA -0.018 4.303 4.320 0.001 0.000 0.202 166 K C 1.029 177.866 176.600 0.395 0.000 1.050 166 K CA 1.456 57.931 56.287 0.313 0.000 0.966 166 K CB -0.064 32.603 32.500 0.278 0.000 0.759 166 K HN 0.405 nan 8.250 nan 0.000 0.454 167 N N -0.527 118.393 118.700 0.368 0.000 2.205 167 N HA 0.155 4.896 4.740 0.001 0.000 0.201 167 N C -0.316 175.338 175.510 0.241 0.000 1.128 167 N CA 0.073 53.356 53.050 0.388 0.000 0.867 167 N CB 1.514 40.185 38.487 0.307 0.000 0.996 167 N HN 0.314 nan 8.380 nan 0.000 0.503 168 G N 1.162 110.073 108.800 0.184 0.000 2.592 168 G HA2 -0.157 3.804 3.960 0.001 0.000 0.684 168 G HA3 -0.157 3.804 3.960 0.001 0.000 0.684 168 G C -2.976 172.025 174.900 0.169 0.000 1.291 168 G CA -1.282 43.803 45.100 -0.025 0.000 0.891 168 G HN -0.157 nan 8.290 nan 0.000 0.544 169 P HA 0.366 nan 4.420 nan 0.000 0.266 169 P C 0.489 177.871 177.300 0.138 0.000 1.193 169 P CA 0.477 63.683 63.100 0.177 0.000 0.770 169 P CB 0.880 32.669 31.700 0.149 0.000 0.836 170 V N -0.707 119.264 119.914 0.095 0.000 3.158 170 V HA 0.606 4.727 4.120 0.001 0.000 0.315 170 V C -0.373 175.750 176.094 0.049 0.000 1.148 170 V CA -1.020 61.287 62.300 0.012 0.000 1.042 170 V CB 1.892 33.662 31.823 -0.089 0.000 1.101 170 V HN 0.446 nan 8.190 nan 0.000 0.448 171 E N -0.073 120.149 120.200 0.038 0.000 2.204 171 E HA 0.716 5.066 4.350 0.001 0.000 0.276 171 E C -0.212 176.381 176.600 -0.012 0.000 0.974 171 E CA -0.151 56.311 56.400 0.103 0.000 0.815 171 E CB 1.759 31.659 29.700 0.333 0.000 1.119 171 E HN 1.216 nan 8.360 nan 0.000 0.393 172 G N 1.173 109.969 108.800 -0.006 0.000 2.866 172 G HA2 0.775 4.736 3.960 0.001 0.000 0.289 172 G HA3 0.775 4.736 3.960 0.001 0.000 0.289 172 G C -1.627 173.296 174.900 0.037 0.000 1.396 172 G CA -0.296 44.788 45.100 -0.027 0.000 0.848 172 G HN 0.669 nan 8.290 nan 0.000 0.515 173 A N -0.976 121.888 122.820 0.074 0.000 2.594 173 A HA 0.894 5.215 4.320 0.001 0.000 0.295 173 A C -1.312 176.406 177.584 0.224 0.000 1.071 173 A CA -0.590 51.515 52.037 0.114 0.000 0.685 173 A CB 1.369 20.392 19.000 0.039 0.000 1.285 173 A HN 2.071 nan 8.150 nan 0.000 0.405 174 F N -0.770 119.150 119.950 -0.050 0.000 2.662 174 F HA 0.812 5.341 4.527 0.004 0.000 0.312 174 F C -0.352 175.387 175.800 -0.101 0.000 1.113 174 F CA -1.063 56.909 58.000 -0.048 0.000 0.951 174 F CB 1.047 40.037 39.000 -0.016 0.000 1.344 174 F HN 0.334 nan 8.300 nan 0.000 0.462 175 S N 1.385 116.999 115.700 -0.143 0.000 2.499 175 S HA 0.529 5.000 4.470 0.001 0.000 0.275 175 S C -0.466 173.809 174.600 -0.542 0.000 1.257 175 S CA -0.602 57.377 58.200 -0.367 0.000 1.050 175 S CB 0.956 64.007 63.200 -0.249 0.000 0.937 175 S HN 0.526 nan 8.310 nan 0.000 0.490 176 V N 5.137 124.616 119.914 -0.726 0.000 2.383 176 V HA 0.344 4.465 4.120 0.001 0.000 0.275 176 V C -0.782 175.018 176.094 -0.490 0.000 1.036 176 V CA -0.441 61.497 62.300 -0.604 0.000 0.889 176 V CB 0.115 31.577 31.823 -0.602 0.000 0.985 176 V HN 0.754 nan 8.190 nan 0.000 0.459 177 Y N 1.956 122.217 120.300 -0.066 0.000 2.496 177 Y HA 0.256 4.806 4.550 0.000 0.000 0.331 177 Y C 1.713 177.702 175.900 0.150 0.000 1.140 177 Y CA -0.040 58.063 58.100 0.005 0.000 1.166 177 Y CB 1.919 40.308 38.460 -0.119 0.000 1.249 177 Y HN 0.688 nan 8.280 nan 0.000 0.479 178 S N -0.526 115.346 115.700 0.286 0.000 2.420 178 S HA -0.252 4.219 4.470 0.001 0.000 0.237 178 S C 1.298 176.062 174.600 0.273 0.000 1.023 178 S CA 1.814 60.142 58.200 0.213 0.000 0.991 178 S CB -0.486 62.810 63.200 0.159 0.000 0.792 178 S HN 0.869 nan 8.310 nan 0.000 0.488 179 D N 0.593 121.230 120.400 0.394 0.000 2.310 179 D HA -0.127 4.514 4.640 0.001 0.000 0.212 179 D C 1.475 178.062 176.300 0.478 0.000 0.965 179 D CA 0.497 54.742 54.000 0.408 0.000 0.879 179 D CB -0.864 40.203 40.800 0.445 0.000 0.921 179 D HN 0.571 nan 8.370 nan 0.000 0.510 180 F N 1.306 121.440 119.950 0.307 0.000 2.259 180 F HA 0.080 4.607 4.527 -0.001 0.000 0.298 180 F C 1.984 177.907 175.800 0.206 0.000 1.088 180 F CA 0.601 58.617 58.000 0.028 0.000 1.358 180 F CB -0.051 38.786 39.000 -0.272 0.000 1.040 180 F HN -0.145 nan 8.300 nan 0.000 0.505 181 L N -0.188 121.151 121.223 0.194 0.000 2.129 181 L HA -0.225 4.115 4.340 0.001 0.000 0.212 181 L C 1.603 178.621 176.870 0.247 0.000 1.087 181 L CA 0.771 55.692 54.840 0.135 0.000 0.757 181 L CB -0.757 41.193 42.059 -0.181 0.000 0.896 181 L HN 0.193 nan 8.230 nan 0.000 0.434 182 L N -1.606 119.696 121.223 0.131 0.000 2.611 182 L HA 0.088 4.428 4.340 0.001 0.000 0.229 182 L C 0.477 177.312 176.870 -0.058 0.000 1.137 182 L CA -0.030 54.847 54.840 0.062 0.000 0.901 182 L CB -1.161 40.936 42.059 0.064 0.000 1.098 182 L HN 0.067 nan 8.230 nan 0.000 0.456 183 Y N 0.355 120.511 120.300 -0.240 0.000 2.811 183 Y HA -0.106 4.444 4.550 0.000 0.000 0.334 183 Y C 1.315 176.927 175.900 -0.481 0.000 1.247 183 Y CA 0.907 58.803 58.100 -0.340 0.000 1.526 183 Y CB 0.488 38.624 38.460 -0.541 0.000 1.284 183 Y HN -0.017 nan 8.280 nan 0.000 0.586 184 K N 2.014 121.749 120.400 -1.108 0.000 2.556 184 K HA 0.236 4.557 4.320 0.001 0.000 0.201 184 K C -0.794 175.265 176.600 -0.901 0.000 1.423 184 K CA 0.789 56.596 56.287 -0.800 0.000 1.010 184 K CB 0.651 32.891 32.500 -0.433 0.000 1.409 184 K HN 0.683 nan 8.250 nan 0.000 0.538 185 S N -1.854 113.181 115.700 -1.108 0.000 2.661 185 S HA 0.707 5.178 4.470 0.001 0.000 0.268 185 S C 0.120 174.532 174.600 -0.312 0.000 1.162 185 S CA -0.454 57.410 58.200 -0.560 0.000 0.817 185 S CB 0.944 63.988 63.200 -0.260 0.000 1.141 185 S HN 0.610 nan 8.310 nan 0.000 0.477 186 G N -0.600 108.180 108.800 -0.033 0.000 2.741 186 G HA2 0.007 3.968 3.960 0.001 0.000 0.222 186 G HA3 0.007 3.968 3.960 0.001 0.000 0.222 186 G C -0.805 174.221 174.900 0.211 0.000 1.364 186 G CA -0.429 44.701 45.100 0.051 0.000 0.866 186 G HN 1.743 nan 8.290 nan 0.000 0.555 187 V N 1.134 121.145 119.914 0.163 0.000 2.348 187 V HA 0.427 4.548 4.120 0.001 0.000 0.270 187 V C 0.377 176.652 176.094 0.301 0.000 1.037 187 V CA -0.258 62.165 62.300 0.204 0.000 0.872 187 V CB 0.865 32.767 31.823 0.132 0.000 1.002 187 V HN 0.842 nan 8.190 nan 0.000 0.464 188 Y N 5.288 125.791 120.300 0.337 0.000 2.526 188 Y HA 0.262 4.812 4.550 0.000 0.000 0.330 188 Y C 0.381 176.443 175.900 0.269 0.000 1.156 188 Y CA 0.483 58.805 58.100 0.370 0.000 1.419 188 Y CB 0.404 39.123 38.460 0.431 0.000 1.250 188 Y HN 0.617 nan 8.280 nan 0.000 0.540 189 Q N 4.953 124.369 119.800 -0.639 0.000 2.263 189 Q HA 0.095 4.436 4.340 0.001 0.000 0.266 189 Q C -1.584 174.089 176.000 -0.546 0.000 1.002 189 Q CA -1.056 54.409 55.803 -0.564 0.000 0.790 189 Q CB 1.452 29.991 28.738 -0.331 0.000 1.272 189 Q HN 0.790 nan 8.270 nan 0.000 0.435 190 H N 2.051 120.998 119.070 -0.205 0.000 2.929 190 H HA 0.162 4.718 4.556 0.001 0.000 0.317 190 H C 0.404 175.723 175.328 -0.015 0.000 1.031 190 H CA 0.573 56.599 56.048 -0.037 0.000 1.466 190 H CB 0.635 30.451 29.762 0.090 0.000 1.482 190 H HN 0.432 nan 8.280 nan 0.000 0.561 191 V N 1.123 120.802 119.914 -0.392 0.000 3.368 191 V HA 0.349 4.470 4.120 0.001 0.000 0.255 191 V C 0.422 176.292 176.094 -0.374 0.000 1.466 191 V CA 0.489 62.553 62.300 -0.393 0.000 1.095 191 V CB 0.205 31.943 31.823 -0.141 0.000 0.899 191 V HN 0.643 nan 8.190 nan 0.000 0.440 192 S N -1.122 114.483 115.700 -0.159 0.000 2.615 192 S HA 0.746 5.216 4.470 0.001 0.000 0.269 192 S C -0.403 174.366 174.600 0.283 0.000 1.161 192 S CA 0.519 58.743 58.200 0.039 0.000 0.817 192 S CB 1.215 64.444 63.200 0.049 0.000 1.131 192 S HN 2.348 nan 8.310 nan 0.000 0.467 193 G N 1.972 110.923 108.800 0.252 0.000 2.674 193 G HA2 0.085 4.045 3.960 0.001 0.000 0.686 193 G HA3 0.085 4.045 3.960 0.001 0.000 0.686 193 G C -0.904 174.204 174.900 0.346 0.000 1.195 193 G CA -0.247 45.026 45.100 0.288 0.000 0.776 193 G HN 1.015 nan 8.290 nan 0.000 0.654 194 E N 1.317 121.662 120.200 0.241 0.000 2.390 194 E HA 0.471 4.822 4.350 0.001 0.000 0.261 194 E C 0.725 177.441 176.600 0.193 0.000 1.076 194 E CA -0.750 55.776 56.400 0.210 0.000 0.905 194 E CB 1.662 31.432 29.700 0.116 0.000 0.984 194 E HN 0.793 nan 8.360 nan 0.000 0.427 195 I N 2.341 122.973 120.570 0.103 0.000 2.618 195 I HA -0.114 4.057 4.170 0.001 0.000 0.284 195 I C 0.689 176.707 176.117 -0.165 0.000 1.146 195 I CA -0.176 60.996 61.300 -0.212 0.000 1.425 195 I CB 0.476 38.343 38.000 -0.222 0.000 1.383 195 I HN 0.678 nan 8.210 nan 0.000 0.562 196 M N 5.843 125.297 119.600 -0.243 0.000 2.461 196 M HA 0.355 4.836 4.480 0.001 0.000 0.255 196 M C 0.723 176.923 176.300 -0.166 0.000 1.137 196 M CA 0.582 55.790 55.300 -0.153 0.000 1.086 196 M CB -0.500 32.023 32.600 -0.129 0.000 1.356 196 M HN 0.827 nan 8.290 nan 0.000 0.487 197 G N -0.212 108.441 108.800 -0.244 0.000 2.371 197 G HA2 0.125 4.085 3.960 0.001 0.000 0.663 197 G HA3 0.125 4.085 3.960 0.001 0.000 0.663 197 G C -0.394 174.356 174.900 -0.250 0.000 1.311 197 G CA -0.774 44.209 45.100 -0.195 0.000 0.985 197 G HN 0.461 nan 8.290 nan 0.000 0.566 198 G N -1.160 107.535 108.800 -0.175 0.000 2.503 198 G HA2 0.592 4.553 3.960 0.001 0.000 0.257 198 G HA3 0.592 4.553 3.960 0.001 0.000 0.257 198 G C -0.541 174.265 174.900 -0.157 0.000 1.214 198 G CA 0.397 45.382 45.100 -0.192 0.000 0.839 198 G HN 1.416 nan 8.290 nan 0.000 0.559 199 H N -0.147 118.669 119.070 -0.423 0.000 3.018 199 H HA 0.577 5.135 4.556 0.002 0.000 0.334 199 H C -0.206 174.987 175.328 -0.226 0.000 0.983 199 H CA -0.146 55.669 56.048 -0.387 0.000 1.363 199 H CB 1.174 30.521 29.762 -0.691 0.000 1.668 199 H HN 0.705 nan 8.280 nan 0.000 0.513 200 A N 4.515 127.087 122.820 -0.413 0.000 2.331 200 A HA 0.625 4.946 4.320 0.001 0.000 0.283 200 A C -0.510 176.843 177.584 -0.385 0.000 1.142 200 A CA -0.070 51.825 52.037 -0.237 0.000 0.812 200 A CB -0.279 18.697 19.000 -0.041 0.000 1.074 200 A HN 0.652 nan 8.150 nan 0.000 0.497 201 I N -1.154 119.336 120.570 -0.134 0.000 3.467 201 I HA 0.707 4.878 4.170 0.001 0.000 0.314 201 I C -0.286 175.818 176.117 -0.021 0.000 1.177 201 I CA -1.115 60.134 61.300 -0.085 0.000 0.943 201 I CB 1.599 39.650 38.000 0.085 0.000 1.338 201 I HN 0.615 nan 8.210 nan 0.000 0.482 202 R N 1.198 121.689 120.500 -0.016 0.000 2.360 202 R HA 0.749 5.090 4.340 0.001 0.000 0.318 202 R C -1.809 174.501 176.300 0.016 0.000 0.950 202 R CA -0.555 55.553 56.100 0.013 0.000 0.837 202 R CB 0.956 31.266 30.300 0.017 0.000 1.165 202 R HN 0.667 nan 8.270 nan 0.000 0.458 203 I N 6.967 127.544 120.570 0.013 0.000 2.304 203 I HA 0.135 4.305 4.170 0.001 0.000 0.291 203 I C 0.684 176.896 176.117 0.160 0.000 1.018 203 I CA -0.227 61.093 61.300 0.034 0.000 1.260 203 I CB 1.624 39.550 38.000 -0.123 0.000 1.390 203 I HN 0.646 nan 8.210 nan 0.000 0.475 204 L N 3.716 125.085 121.223 0.243 0.000 2.959 204 L HA 0.895 5.235 4.340 0.001 0.000 0.259 204 L C 0.451 177.560 176.870 0.398 0.000 1.185 204 L CA -0.216 54.811 54.840 0.311 0.000 0.998 204 L CB -0.017 42.205 42.059 0.272 0.000 1.337 204 L HN 0.650 nan 8.230 nan 0.000 0.555 205 G N -0.395 108.694 108.800 0.483 0.000 2.323 205 G HA2 0.376 4.337 3.960 0.001 0.000 0.291 205 G HA3 0.376 4.337 3.960 0.001 0.000 0.291 205 G C -2.535 172.746 174.900 0.636 0.000 1.278 205 G CA -0.175 45.219 45.100 0.490 0.000 0.860 205 G HN 0.455 nan 8.290 nan 0.000 0.504 206 W N -1.534 119.913 121.300 0.245 0.000 2.989 206 W HA 0.867 5.527 4.660 0.001 0.000 0.344 206 W C 0.022 176.315 176.519 -0.376 0.000 1.233 206 W CA -0.608 56.678 57.345 -0.097 0.000 1.187 206 W CB 0.846 30.176 29.460 -0.217 0.000 1.443 206 W HN 1.861 nan 8.180 nan 0.000 0.573 207 G N -0.411 107.945 108.800 -0.740 0.000 2.427 207 G HA2 0.580 4.541 3.960 0.001 0.000 0.306 207 G HA3 0.580 4.541 3.960 0.001 0.000 0.306 207 G C -2.469 171.955 174.900 -0.793 0.000 1.280 207 G CA -0.537 44.132 45.100 -0.717 0.000 0.837 207 G HN 1.085 nan 8.290 nan 0.000 0.482 208 V N 0.422 120.189 119.914 -0.245 0.000 2.623 208 V HA 0.654 4.774 4.120 0.001 0.000 0.304 208 V C -0.743 175.501 176.094 0.250 0.000 1.054 208 V CA -0.593 61.714 62.300 0.013 0.000 0.882 208 V CB 1.706 33.527 31.823 -0.003 0.000 1.002 208 V HN 0.827 nan 8.190 nan 0.000 0.424 209 E N 3.668 124.067 120.200 0.331 0.000 2.185 209 E HA 0.436 4.786 4.350 0.001 0.000 0.261 209 E C -0.258 176.413 176.600 0.117 0.000 0.879 209 E CA -0.551 55.981 56.400 0.219 0.000 0.756 209 E CB 0.743 30.544 29.700 0.168 0.000 1.152 209 E HN 0.742 nan 8.360 nan 0.000 0.416 210 N N 3.336 122.081 118.700 0.074 0.000 2.721 210 N HA -0.239 4.502 4.740 0.001 0.000 0.249 210 N C 0.534 176.068 175.510 0.039 0.000 1.072 210 N CA 1.406 54.483 53.050 0.044 0.000 0.710 210 N CB -1.220 37.288 38.487 0.034 0.000 0.993 210 N HN 0.919 nan 8.380 nan 0.000 0.547 211 G N -2.914 105.911 108.800 0.042 0.000 2.179 211 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 211 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 211 G C 0.125 175.041 174.900 0.026 0.000 0.977 211 G CA 0.597 45.712 45.100 0.025 0.000 0.641 211 G HN 0.532 nan 8.290 nan 0.000 0.533 212 T N 3.890 118.478 114.554 0.056 0.000 2.756 212 T HA 0.559 4.910 4.350 0.001 0.000 0.290 212 T C -2.172 172.584 174.700 0.093 0.000 0.985 212 T CA -0.866 61.270 62.100 0.060 0.000 0.955 212 T CB 2.618 71.530 68.868 0.072 0.000 0.930 212 T HN 0.210 nan 8.240 nan 0.000 0.451 213 P HA 0.217 nan 4.420 nan 0.000 0.271 213 P C -1.310 175.961 177.300 -0.049 0.000 1.216 213 P CA -0.242 62.799 63.100 -0.098 0.000 0.776 213 P CB 0.408 32.004 31.700 -0.173 0.000 0.881 214 Y N -0.360 119.865 120.300 -0.124 0.000 2.655 214 Y HA 0.703 5.254 4.550 0.001 0.000 0.336 214 Y C -1.688 174.145 175.900 -0.112 0.000 1.154 214 Y CA -1.671 56.374 58.100 -0.092 0.000 1.055 214 Y CB 0.774 39.266 38.460 0.054 0.000 1.295 214 Y HN 0.284 nan 8.280 nan 0.000 0.465 215 W N 2.479 124.012 121.300 0.388 0.000 2.520 215 W HA 0.607 5.267 4.660 0.001 0.000 0.323 215 W C -1.083 175.641 176.519 0.343 0.000 1.062 215 W CA -0.940 56.579 57.345 0.289 0.000 1.215 215 W CB 1.994 31.538 29.460 0.140 0.000 1.340 215 W HN 0.536 nan 8.180 nan 0.000 0.516 216 L N 5.041 126.611 121.223 0.579 0.000 2.260 216 L HA 0.604 4.944 4.340 0.001 0.000 0.289 216 L C -0.722 176.255 176.870 0.178 0.000 1.057 216 L CA -0.390 54.664 54.840 0.357 0.000 0.811 216 L CB 0.327 42.583 42.059 0.329 0.000 1.184 216 L HN 0.194 nan 8.230 nan 0.000 0.429 217 V N 4.103 123.969 119.914 -0.080 0.000 2.735 217 V HA 0.744 4.865 4.120 0.001 0.000 0.310 217 V C 0.460 176.499 176.094 -0.091 0.000 1.061 217 V CA -0.528 61.604 62.300 -0.279 0.000 0.913 217 V CB 1.665 32.881 31.823 -1.012 0.000 1.005 217 V HN 0.866 nan 8.190 nan 0.000 0.428 218 G N 1.742 110.535 108.800 -0.011 0.000 2.335 218 G HA2 0.454 4.415 3.960 0.001 0.000 0.314 218 G HA3 0.454 4.415 3.960 0.001 0.000 0.314 218 G C -0.565 174.283 174.900 -0.087 0.000 1.129 218 G CA -0.323 44.673 45.100 -0.173 0.000 0.912 218 G HN 0.542 nan 8.290 nan 0.000 0.443 219 N N 0.283 118.966 118.700 -0.028 0.000 2.458 219 N HA 0.351 5.092 4.740 0.001 0.000 0.271 219 N C 0.888 176.244 175.510 -0.256 0.000 1.210 219 N CA -0.566 52.418 53.050 -0.110 0.000 0.978 219 N CB 1.552 39.888 38.487 -0.253 0.000 1.206 219 N HN 0.335 nan 8.380 nan 0.000 0.536 220 S N 0.023 115.486 115.700 -0.395 0.000 2.484 220 S HA 0.266 4.737 4.470 0.001 0.000 0.242 220 S C -0.500 173.936 174.600 -0.274 0.000 1.158 220 S CA -0.673 57.334 58.200 -0.323 0.000 1.162 220 S CB -0.523 62.451 63.200 -0.376 0.000 0.850 220 S HN 0.520 nan 8.310 nan 0.000 0.477 221 W N 2.414 123.409 121.300 -0.509 0.000 2.570 221 W HA 0.520 5.182 4.660 0.003 0.000 0.410 221 W C 0.659 177.026 176.519 -0.252 0.000 0.889 221 W CA -1.631 55.204 57.345 -0.849 0.000 2.386 221 W CB -1.455 27.430 29.460 -0.958 0.000 1.228 221 W HN 0.429 nan 8.180 nan 0.000 0.692 222 N N -0.163 118.576 118.700 0.063 0.000 6.584 222 N HA -0.231 4.510 4.740 0.001 0.000 0.411 222 N C 1.131 176.756 175.510 0.192 0.000 0.981 222 N CA 1.868 54.999 53.050 0.134 0.000 1.762 222 N CB -0.570 38.031 38.487 0.189 0.000 0.760 222 N HN 0.128 nan 8.380 nan 0.000 0.447 223 T N -2.382 112.271 114.554 0.165 0.000 3.088 223 T HA -0.012 4.338 4.350 0.001 0.000 0.259 223 T C 0.957 175.771 174.700 0.191 0.000 1.122 223 T CA 1.476 63.681 62.100 0.175 0.000 1.095 223 T CB -0.222 68.729 68.868 0.140 0.000 0.930 223 T HN 0.577 nan 8.240 nan 0.000 0.508 224 D N -0.929 119.592 120.400 0.202 0.000 2.339 224 D HA 0.067 4.708 4.640 0.001 0.000 0.217 224 D C 0.113 176.538 176.300 0.209 0.000 1.050 224 D CA -0.682 53.418 54.000 0.167 0.000 0.856 224 D CB -0.499 40.379 40.800 0.130 0.000 0.922 224 D HN 0.668 nan 8.370 nan 0.000 0.518 225 W N 1.562 122.951 121.300 0.149 0.000 2.496 225 W HA 0.488 5.149 4.660 0.001 0.000 0.327 225 W C 1.044 177.673 176.519 0.183 0.000 1.086 225 W CA 0.775 58.232 57.345 0.187 0.000 1.222 225 W CB 1.195 30.834 29.460 0.299 0.000 1.304 225 W HN 0.242 nan 8.180 nan 0.000 0.547 226 G N 3.625 111.661 108.800 -1.273 0.000 2.582 226 G HA2 -0.368 3.593 3.960 0.001 0.000 0.288 226 G HA3 -0.368 3.593 3.960 0.001 0.000 0.288 226 G C -0.422 174.313 174.900 -0.275 0.000 1.247 226 G CA 0.620 45.079 45.100 -1.069 0.000 0.972 226 G HN 0.759 nan 8.290 nan 0.000 0.557 227 D N 1.993 122.417 120.400 0.039 0.000 2.524 227 D HA 0.367 5.008 4.640 0.001 0.000 0.222 227 D C 0.955 177.409 176.300 0.255 0.000 1.142 227 D CA 0.196 54.277 54.000 0.135 0.000 0.973 227 D CB -1.637 39.299 40.800 0.227 0.000 1.025 227 D HN 0.584 nan 8.370 nan 0.000 0.519 228 N N 1.991 120.806 118.700 0.191 0.000 2.714 228 N HA -0.253 4.488 4.740 0.001 0.000 0.250 228 N C 0.954 176.664 175.510 0.333 0.000 1.117 228 N CA 0.521 53.724 53.050 0.254 0.000 0.719 228 N CB -0.845 37.804 38.487 0.272 0.000 1.081 228 N HN 0.603 nan 8.380 nan 0.000 0.557 229 G N -2.246 106.744 108.800 0.316 0.000 2.234 229 G HA2 -0.310 3.651 3.960 0.001 0.000 0.235 229 G HA3 -0.310 3.651 3.960 0.001 0.000 0.235 229 G C 0.107 175.142 174.900 0.225 0.000 0.997 229 G CA 0.277 45.543 45.100 0.276 0.000 0.623 229 G HN 0.326 nan 8.290 nan 0.000 0.514 230 F N 0.449 120.604 119.950 0.341 0.000 2.461 230 F HA 0.854 5.382 4.527 0.002 0.000 0.332 230 F C 0.445 176.508 175.800 0.438 0.000 1.073 230 F CA -0.584 57.608 58.000 0.320 0.000 1.017 230 F CB 1.178 40.273 39.000 0.158 0.000 1.301 230 F HN 0.287 nan 8.300 nan 0.000 0.492 231 F N -1.534 118.610 119.950 0.324 0.000 2.713 231 F HA 0.698 5.227 4.527 0.003 0.000 0.311 231 F C -1.977 173.837 175.800 0.024 0.000 1.141 231 F CA -1.589 56.393 58.000 -0.030 0.000 0.939 231 F CB 1.401 40.105 39.000 -0.494 0.000 1.325 231 F HN 0.263 nan 8.300 nan 0.000 0.453 232 K N 2.812 123.247 120.400 0.059 0.000 2.259 232 K HA 0.715 5.035 4.320 0.001 0.000 0.252 232 K C -1.590 175.175 176.600 0.275 0.000 0.936 232 K CA -0.985 55.329 56.287 0.044 0.000 0.810 232 K CB 2.699 35.042 32.500 -0.262 0.000 1.143 232 K HN 0.717 nan 8.250 nan 0.000 0.427 233 I N 3.285 124.060 120.570 0.341 0.000 2.730 233 I HA 0.249 4.420 4.170 0.001 0.000 0.298 233 I C -1.067 175.274 176.117 0.373 0.000 1.089 233 I CA -1.251 60.318 61.300 0.448 0.000 1.041 233 I CB 1.896 40.178 38.000 0.470 0.000 1.235 233 I HN 0.595 nan 8.210 nan 0.000 0.423 234 L N 7.114 128.487 121.223 0.251 0.000 2.615 234 L HA 0.065 4.406 4.340 0.001 0.000 0.284 234 L C 0.058 177.023 176.870 0.159 0.000 1.237 234 L CA 0.939 55.841 54.840 0.103 0.000 0.905 234 L CB 0.011 41.979 42.059 -0.153 0.000 1.149 234 L HN 0.758 nan 8.230 nan 0.000 0.499 235 R N 3.715 124.188 120.500 -0.044 0.000 2.589 235 R HA 0.651 4.991 4.340 0.001 0.000 0.293 235 R C 0.653 176.868 176.300 -0.142 0.000 0.963 235 R CA 0.118 56.051 56.100 -0.278 0.000 0.905 235 R CB 1.275 30.956 30.300 -1.032 0.000 1.144 235 R HN 0.899 nan 8.270 nan 0.000 0.459 236 G N 1.871 110.666 108.800 -0.009 0.000 2.194 236 G HA2 -0.201 3.760 3.960 0.001 0.000 0.236 236 G HA3 -0.201 3.760 3.960 0.001 0.000 0.236 236 G C 0.304 175.243 174.900 0.065 0.000 0.987 236 G CA 0.126 45.227 45.100 0.000 0.000 0.635 236 G HN 0.553 nan 8.290 nan 0.000 0.520 237 Q N 0.166 120.040 119.800 0.123 0.000 2.139 237 Q HA 0.264 4.604 4.340 0.001 0.000 0.219 237 Q C 0.525 176.637 176.000 0.187 0.000 0.805 237 Q CA 0.415 56.299 55.803 0.135 0.000 1.024 237 Q CB 0.563 29.380 28.738 0.131 0.000 1.163 237 Q HN 0.564 nan 8.270 nan 0.000 0.485 238 D N 1.449 121.980 120.400 0.218 0.000 2.701 238 D HA -0.228 4.413 4.640 0.001 0.000 0.235 238 D C -0.297 176.149 176.300 0.244 0.000 1.155 238 D CA 0.555 54.684 54.000 0.215 0.000 0.649 238 D CB -1.236 39.651 40.800 0.145 0.000 1.050 238 D HN 0.411 nan 8.370 nan 0.000 0.425 239 H N 0.027 119.217 119.070 0.200 0.000 3.046 239 H HA 0.139 4.696 4.556 0.002 0.000 0.303 239 H C 1.186 176.674 175.328 0.267 0.000 1.002 239 H CA 1.148 57.324 56.048 0.214 0.000 1.460 239 H CB 0.238 30.126 29.762 0.210 0.000 1.493 239 H HN 0.487 nan 8.280 nan 0.000 0.559 240 C N 3.312 122.547 119.300 -0.108 0.000 4.265 240 C HA -0.218 4.242 4.460 0.001 0.000 0.287 240 C C 1.626 176.728 174.990 0.186 0.000 1.451 240 C CA 1.117 60.187 59.018 0.086 0.000 1.966 240 C CB -2.262 25.624 27.740 0.245 0.000 1.302 240 C HN 1.251 nan 8.230 nan 0.000 0.794 241 G N -0.401 108.494 108.800 0.158 0.000 2.143 241 G HA2 -0.322 3.639 3.960 0.001 0.000 0.248 241 G HA3 -0.322 3.639 3.960 0.001 0.000 0.248 241 G C 0.602 175.596 174.900 0.157 0.000 0.991 241 G CA 0.341 45.526 45.100 0.142 0.000 0.689 241 G HN 0.894 nan 8.290 nan 0.000 0.522 242 I N 0.169 120.857 120.570 0.196 0.000 2.423 242 I HA -0.063 4.108 4.170 0.001 0.000 0.254 242 I C 1.726 177.843 176.117 -0.001 0.000 1.151 242 I CA 2.349 63.724 61.300 0.126 0.000 1.421 242 I CB -0.161 37.925 38.000 0.144 0.000 1.079 242 I HN 0.492 nan 8.210 nan 0.000 0.431 243 E N -0.571 119.666 120.200 0.063 0.000 2.481 243 E HA 0.011 4.362 4.350 0.001 0.000 0.198 243 E C 1.804 178.412 176.600 0.013 0.000 1.027 243 E CA 0.478 56.885 56.400 0.011 0.000 0.900 243 E CB 0.267 30.047 29.700 0.134 0.000 0.993 243 E HN 0.477 nan 8.360 nan 0.000 0.482 244 S N 0.066 115.786 115.700 0.034 0.000 2.528 244 S HA 0.010 4.481 4.470 0.001 0.000 0.219 244 S C 1.063 175.670 174.600 0.011 0.000 0.985 244 S CA 0.086 58.303 58.200 0.029 0.000 0.914 244 S CB 0.237 63.465 63.200 0.046 0.000 0.776 244 S HN 0.169 nan 8.310 nan 0.000 0.526 245 E N 0.920 121.120 120.200 -0.001 0.000 4.170 245 E HA 0.276 4.627 4.350 0.001 0.000 0.215 245 E C -1.048 175.530 176.600 -0.037 0.000 1.119 245 E CA -0.423 55.974 56.400 -0.005 0.000 1.396 245 E CB 0.254 29.967 29.700 0.022 0.000 1.182 245 E HN 0.302 nan 8.360 nan 0.000 0.438 246 I N 2.626 123.154 120.570 -0.070 0.000 2.416 246 I HA 0.203 4.374 4.170 0.001 0.000 0.288 246 I C 0.445 176.468 176.117 -0.158 0.000 1.051 246 I CA -0.508 60.720 61.300 -0.121 0.000 1.375 246 I CB 0.674 38.591 38.000 -0.138 0.000 1.407 246 I HN 0.104 nan 8.210 nan 0.000 0.516 247 V N 3.053 122.805 119.914 -0.270 0.000 3.007 247 V HA 1.066 5.187 4.120 0.001 0.000 0.311 247 V C -0.448 175.035 176.094 -1.019 0.000 1.120 247 V CA -0.540 61.455 62.300 -0.508 0.000 0.980 247 V CB 1.647 33.206 31.823 -0.441 0.000 1.033 247 V HN 0.984 nan 8.190 nan 0.000 0.429 248 A N 1.346 123.313 122.820 -1.422 0.000 2.588 248 A HA 1.087 5.408 4.320 0.001 0.000 0.309 248 A C -0.071 176.534 177.584 -1.631 0.000 1.173 248 A CA -0.259 50.610 52.037 -1.947 0.000 0.631 248 A CB 0.904 19.349 19.000 -0.924 0.000 1.364 248 A HN 2.714 nan 8.150 nan 0.000 0.526 249 G N -1.315 106.982 108.800 -0.838 0.000 2.368 249 G HA2 0.583 4.544 3.960 0.001 0.000 0.293 249 G HA3 0.583 4.544 3.960 0.001 0.000 0.293 249 G C -1.651 173.469 174.900 0.367 0.000 1.467 249 G CA -0.622 44.394 45.100 -0.140 0.000 0.804 249 G HN 0.675 nan 8.290 nan 0.000 0.535 250 M N 1.567 121.349 119.600 0.304 0.000 2.383 250 M HA 0.439 4.920 4.480 0.001 0.000 0.325 250 M C -2.489 173.847 176.300 0.059 0.000 1.092 250 M CA -2.528 52.885 55.300 0.188 0.000 0.961 250 M CB 1.753 34.379 32.600 0.044 0.000 1.672 250 M HN 0.349 nan 8.290 nan 0.000 0.438 251 P HA 0.201 nan 4.420 nan 0.000 0.274 251 P C -0.557 176.726 177.300 -0.028 0.000 1.237 251 P CA -0.360 62.790 63.100 0.083 0.000 0.793 251 P CB 0.613 32.568 31.700 0.424 0.000 0.977 252 c N 1.782 120.336 118.600 -0.078 0.000 2.644 252 c HA 0.185 4.756 4.570 0.001 0.000 0.417 252 c C 1.824 175.931 174.090 0.027 0.000 1.304 252 c CA 0.301 56.602 56.329 -0.046 0.000 2.035 252 c CB -0.756 41.717 42.510 -0.063 0.000 2.673 252 c HN 0.843 nan 8.230 nan 0.000 0.602 253 T N 0.000 114.566 114.554 0.021 0.000 3.816 253 T HA 0.000 4.351 4.350 0.001 0.000 0.228 253 T CA 0.000 62.127 62.100 0.045 0.000 1.349 253 T CB 0.000 68.883 68.868 0.025 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658