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 3iai_1_A DATA FIRST_RESID 0 DATA SEQUENCE DXQSHWRYGG DPXXXPWPRV SPAcAGRFQS PVDIRPQLAA FSPALRPLEL DATA SEQUENCE GFQLLPELRL RNNGHSVQLT LPPXXXGLEM ALGXPGREYR ALQLHLHWGA DATA SEQUENCE AGRPGSEHTV EGHRFPAEIH VVHLSTXAFA RVDEALGRPG GLAVLAAFLE DATA SEQUENCE EPEENSAYEQ LLSRLEEIAE EGSETQVPGL DISALLPSDS RYFQYEGSLT DATA SEQUENCE TPPcAQGVIW TVFNQTVMLS AKQLHTLDTL WGPXXXXGDS RLQLNFRATQ DATA SEQUENCE PLNGRVIEAS FP 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.358 176.300 0.097 0.000 2.045 0 D CA 0.000 54.036 54.000 0.060 0.000 0.868 0 D CB 0.000 40.826 40.800 0.043 0.000 0.688 3 S N 0.148 115.907 115.700 0.098 0.000 2.515 3 S HA -0.018 4.452 4.470 0.000 0.000 0.231 3 S C 0.468 175.180 174.600 0.185 0.000 0.987 3 S CA 0.256 58.529 58.200 0.121 0.000 0.936 3 S CB -0.307 62.950 63.200 0.094 0.000 0.766 3 S HN 0.450 nan 8.310 nan 0.000 0.528 4 H N 1.539 120.664 119.070 0.092 0.000 2.580 4 H HA 0.308 4.864 4.556 0.000 0.000 0.322 4 H C -0.593 174.833 175.328 0.163 0.000 1.082 4 H CA -0.204 55.885 56.048 0.068 0.000 1.383 4 H CB 0.511 30.291 29.762 0.031 0.000 1.450 4 H HN 0.442 nan 8.280 nan 0.000 0.505 5 W N 4.686 125.509 121.300 -0.796 0.000 2.989 5 W HA 0.480 5.141 4.660 0.000 0.000 0.344 5 W C -1.832 174.437 176.519 -0.416 0.000 1.233 5 W CA -1.017 55.950 57.345 -0.630 0.000 1.187 5 W CB 1.127 30.228 29.460 -0.599 0.000 1.443 5 W HN 0.775 nan 8.180 nan 0.000 0.573 6 R N -0.046 120.541 120.500 0.145 0.000 2.733 6 R HA 0.611 4.951 4.340 0.000 0.000 0.272 6 R C -2.142 174.406 176.300 0.414 0.000 1.029 6 R CA -0.969 55.183 56.100 0.087 0.000 0.888 6 R CB 1.640 31.981 30.300 0.068 0.000 1.251 6 R HN 0.391 nan 8.270 nan 0.000 0.464 7 Y N 0.027 120.551 120.300 0.372 0.000 2.320 7 Y HA 0.451 5.001 4.550 -0.000 0.000 0.324 7 Y C 1.488 177.433 175.900 0.074 0.000 1.190 7 Y CA 0.651 58.900 58.100 0.249 0.000 1.215 7 Y CB 1.960 40.500 38.460 0.132 0.000 1.221 7 Y HN 0.974 nan 8.280 nan 0.000 0.486 8 G N 1.180 110.056 108.800 0.127 0.000 2.176 8 G HA2 0.072 4.032 3.960 0.000 0.000 0.252 8 G HA3 0.072 4.032 3.960 0.000 0.000 0.252 8 G C 0.126 175.050 174.900 0.039 0.000 1.024 8 G CA 0.200 45.319 45.100 0.032 0.000 0.755 8 G HN 1.426 nan 8.290 nan 0.000 0.507 9 G N -0.903 107.928 108.800 0.051 0.000 2.328 9 G HA2 0.594 4.554 3.960 0.000 0.000 0.295 9 G HA3 0.594 4.554 3.960 0.000 0.000 0.295 9 G C -0.539 174.424 174.900 0.104 0.000 1.413 9 G CA 0.307 45.445 45.100 0.065 0.000 0.817 9 G HN 0.954 nan 8.290 nan 0.000 0.546 10 D N 0.550 121.011 120.400 0.102 0.000 2.390 10 D HA 0.252 4.892 4.640 0.000 0.000 0.236 10 D C -1.875 174.546 176.300 0.201 0.000 1.189 10 D CA -0.411 53.668 54.000 0.133 0.000 0.887 10 D CB 0.966 41.829 40.800 0.106 0.000 1.198 10 D HN 0.302 nan 8.370 nan 0.000 0.444 16 W N 1.419 122.686 121.300 -0.055 0.000 2.325 16 W HA -0.045 4.615 4.660 0.000 0.000 0.299 16 W C -1.047 175.419 176.519 -0.088 0.000 1.215 16 W CA 1.469 58.752 57.345 -0.105 0.000 1.244 16 W CB -2.211 27.150 29.460 -0.166 0.000 1.140 16 W HN 0.442 nan 8.180 nan 0.000 0.523 17 P HA -0.141 nan 4.420 nan 0.000 0.222 17 P C 1.713 179.041 177.300 0.047 0.000 1.147 17 P CA 1.681 64.824 63.100 0.071 0.000 0.790 17 P CB 0.025 31.754 31.700 0.048 0.000 0.780 18 R N -0.813 119.725 120.500 0.064 0.000 2.119 18 R HA 0.028 4.368 4.340 0.000 0.000 0.222 18 R C 1.982 178.303 176.300 0.035 0.000 1.088 18 R CA 0.904 57.035 56.100 0.050 0.000 0.984 18 R CB -1.284 29.056 30.300 0.067 0.000 0.884 18 R HN 0.190 nan 8.270 nan 0.000 0.447 19 V N -0.113 119.816 119.914 0.026 0.000 2.323 19 V HA -0.050 4.070 4.120 0.000 0.000 0.244 19 V C 1.065 177.121 176.094 -0.063 0.000 1.041 19 V CA 1.171 63.455 62.300 -0.027 0.000 1.025 19 V CB -0.142 31.609 31.823 -0.120 0.000 0.656 19 V HN 0.186 nan 8.190 nan 0.000 0.451 20 S N -1.619 114.037 115.700 -0.073 0.000 2.649 20 S HA 0.415 4.885 4.470 0.000 0.000 0.274 20 S C -2.382 172.197 174.600 -0.036 0.000 1.176 20 S CA -0.883 57.273 58.200 -0.073 0.000 0.988 20 S CB 1.984 65.100 63.200 -0.139 0.000 1.071 20 S HN 0.008 nan 8.310 nan 0.000 0.478 21 P HA -0.051 nan 4.420 nan 0.000 0.217 21 P C 1.355 178.653 177.300 -0.003 0.000 1.148 21 P CA 1.501 64.599 63.100 -0.004 0.000 0.828 21 P CB 0.109 31.808 31.700 -0.002 0.000 0.783 22 A N -1.239 121.573 122.820 -0.012 0.000 2.076 22 A HA -0.211 4.109 4.320 0.000 0.000 0.220 22 A C 2.074 179.661 177.584 0.005 0.000 1.160 22 A CA 1.339 53.375 52.037 -0.003 0.000 0.653 22 A CB -1.803 17.189 19.000 -0.013 0.000 0.801 22 A HN 0.247 nan 8.150 nan 0.000 0.455 23 c N -1.116 117.486 118.600 0.003 0.000 2.485 23 c HA 0.285 4.855 4.570 0.000 0.000 0.283 23 c C 2.294 176.416 174.090 0.054 0.000 1.478 23 c CA 0.563 56.923 56.329 0.052 0.000 1.741 23 c CB -1.438 41.138 42.510 0.110 0.000 1.675 23 c HN 0.675 nan 8.230 nan 0.000 0.573 24 A N 0.028 122.862 122.820 0.022 0.000 2.564 24 A HA 0.530 4.850 4.320 0.000 0.000 0.279 24 A C 1.089 178.659 177.584 -0.024 0.000 1.232 24 A CA 0.310 52.346 52.037 -0.002 0.000 0.950 24 A CB -0.290 18.709 19.000 -0.003 0.000 1.138 24 A HN 0.471 nan 8.150 nan 0.000 0.526 25 G N -0.781 108.012 108.800 -0.013 0.000 2.636 25 G HA2 0.262 4.222 3.960 0.000 0.000 0.246 25 G HA3 0.262 4.222 3.960 0.000 0.000 0.246 25 G C 0.708 175.536 174.900 -0.119 0.000 1.216 25 G CA -0.293 44.789 45.100 -0.029 0.000 0.854 25 G HN 0.438 nan 8.290 nan 0.000 0.572 26 R N -0.233 120.105 120.500 -0.271 0.000 2.193 26 R HA 0.070 4.410 4.340 0.000 0.000 0.213 26 R C -0.038 175.795 176.300 -0.780 0.000 1.055 26 R CA 0.581 56.312 56.100 -0.614 0.000 0.995 26 R CB -0.082 29.644 30.300 -0.956 0.000 0.893 26 R HN 0.422 nan 8.270 nan 0.000 0.459 27 F N 1.588 121.567 119.950 0.048 0.000 2.371 27 F HA 0.372 4.899 4.527 -0.000 0.000 0.343 27 F C -0.130 175.728 175.800 0.097 0.000 1.150 27 F CA -0.922 57.122 58.000 0.074 0.000 1.220 27 F CB 0.933 39.985 39.000 0.086 0.000 1.475 27 F HN -0.184 nan 8.300 nan 0.000 0.521 28 Q N 0.618 120.516 119.800 0.164 0.000 2.194 28 Q HA 0.642 4.982 4.340 0.000 0.000 0.245 28 Q C -0.402 175.683 176.000 0.141 0.000 0.993 28 Q CA -0.618 55.269 55.803 0.140 0.000 0.930 28 Q CB 2.286 31.064 28.738 0.065 0.000 1.238 28 Q HN 0.367 nan 8.270 nan 0.000 0.486 29 S N 1.155 116.907 115.700 0.087 0.000 2.599 29 S HA 0.651 5.121 4.470 0.000 0.000 0.294 29 S C -2.422 172.090 174.600 -0.145 0.000 1.094 29 S CA -1.092 57.067 58.200 -0.069 0.000 0.931 29 S CB 2.175 65.234 63.200 -0.234 0.000 1.093 29 S HN 0.421 nan 8.310 nan 0.000 0.488 30 P HA 0.531 nan 4.420 nan 0.000 0.282 30 P C -0.967 176.130 177.300 -0.338 0.000 1.287 30 P CA -0.464 62.246 63.100 -0.650 0.000 0.792 30 P CB 0.712 31.823 31.700 -0.980 0.000 1.163 31 V N -4.029 115.704 119.914 -0.301 0.000 3.160 31 V HA 0.590 4.710 4.120 0.000 0.000 0.310 31 V C -0.873 175.161 176.094 -0.099 0.000 1.181 31 V CA -1.066 61.121 62.300 -0.189 0.000 1.047 31 V CB 1.526 33.157 31.823 -0.320 0.000 1.068 31 V HN 0.422 nan 8.190 nan 0.000 0.441 32 D N 0.838 121.178 120.400 -0.100 0.000 2.249 32 D HA 0.484 5.124 4.640 0.000 0.000 0.246 32 D C -0.457 175.781 176.300 -0.103 0.000 1.114 32 D CA -0.174 53.788 54.000 -0.062 0.000 0.854 32 D CB 0.929 41.690 40.800 -0.064 0.000 1.132 32 D HN 0.656 nan 8.370 nan 0.000 0.461 33 I N 4.409 124.923 120.570 -0.093 0.000 2.315 33 I HA 0.309 4.479 4.170 0.000 0.000 0.291 33 I C 0.437 176.434 176.117 -0.200 0.000 1.006 33 I CA -0.656 60.509 61.300 -0.225 0.000 1.265 33 I CB 1.007 38.782 38.000 -0.376 0.000 1.387 33 I HN 0.176 nan 8.210 nan 0.000 0.475 34 R N 7.238 127.629 120.500 -0.182 0.000 2.247 34 R HA 0.273 4.613 4.340 0.000 0.000 0.329 34 R C -1.933 174.305 176.300 -0.104 0.000 1.014 34 R CA -1.554 54.482 56.100 -0.107 0.000 0.907 34 R CB 1.013 31.273 30.300 -0.067 0.000 1.146 34 R HN 0.341 nan 8.270 nan 0.000 0.499 35 P HA -0.316 nan 4.420 nan 0.000 0.216 35 P C 1.255 178.599 177.300 0.072 0.000 1.154 35 P CA 1.466 64.612 63.100 0.078 0.000 0.865 35 P CB 0.214 32.042 31.700 0.214 0.000 0.789 36 Q N -0.414 119.409 119.800 0.038 0.000 2.170 36 Q HA -0.132 4.209 4.340 0.000 0.000 0.203 36 Q C 1.577 177.586 176.000 0.015 0.000 0.976 36 Q CA 1.401 57.220 55.803 0.026 0.000 0.858 36 Q CB -0.993 27.754 28.738 0.016 0.000 0.907 36 Q HN 0.288 nan 8.270 nan 0.000 0.433 37 L N 0.717 121.941 121.223 0.002 0.000 2.607 37 L HA 0.398 4.738 4.340 0.000 0.000 0.228 37 L C 0.677 177.551 176.870 0.007 0.000 1.123 37 L CA -0.422 54.417 54.840 -0.001 0.000 0.890 37 L CB 0.190 42.240 42.059 -0.015 0.000 1.103 37 L HN 0.147 nan 8.230 nan 0.000 0.468 38 A N 0.933 123.767 122.820 0.023 0.000 2.401 38 A HA 0.628 4.948 4.320 0.000 0.000 0.259 38 A C 0.424 178.042 177.584 0.055 0.000 1.103 38 A CA -0.176 51.896 52.037 0.059 0.000 0.789 38 A CB 0.406 19.502 19.000 0.161 0.000 1.035 38 A HN 0.223 nan 8.150 nan 0.000 0.491 39 A N 2.436 125.291 122.820 0.057 0.000 2.302 39 A HA 0.489 4.809 4.320 0.000 0.000 0.295 39 A C -0.084 177.539 177.584 0.066 0.000 1.235 39 A CA -0.439 51.629 52.037 0.051 0.000 0.876 39 A CB -0.363 18.654 19.000 0.028 0.000 1.133 39 A HN 1.045 nan 8.150 nan 0.000 0.533 40 F N 3.699 123.593 119.950 -0.093 0.000 2.571 40 F HA 0.250 4.777 4.527 -0.000 0.000 0.384 40 F C 0.176 175.922 175.800 -0.089 0.000 1.058 40 F CA 0.362 58.281 58.000 -0.134 0.000 1.200 40 F CB 0.532 39.461 39.000 -0.118 0.000 1.077 40 F HN 0.412 nan 8.300 nan 0.000 0.558 41 S N 8.476 123.909 115.700 -0.445 0.000 2.532 41 S HA 0.205 4.675 4.470 0.000 0.000 0.256 41 S C -1.646 172.592 174.600 -0.603 0.000 1.298 41 S CA -0.970 56.946 58.200 -0.474 0.000 1.166 41 S CB 1.125 64.208 63.200 -0.195 0.000 1.022 41 S HN 0.575 nan 8.310 nan 0.000 0.480 42 P HA -0.091 nan 4.420 nan 0.000 0.229 42 P C 0.998 178.162 177.300 -0.227 0.000 1.150 42 P CA 0.597 63.367 63.100 -0.550 0.000 0.765 42 P CB 0.083 31.485 31.700 -0.498 0.000 0.783 43 A N -0.331 122.372 122.820 -0.195 0.000 2.123 43 A HA 0.053 4.373 4.320 0.000 0.000 0.214 43 A C 1.392 178.949 177.584 -0.045 0.000 1.152 43 A CA 0.103 52.084 52.037 -0.094 0.000 0.728 43 A CB -0.793 18.160 19.000 -0.078 0.000 0.814 43 A HN 0.167 nan 8.150 nan 0.000 0.464 44 L N 2.356 123.543 121.223 -0.059 0.000 2.433 44 L HA 0.182 4.522 4.340 0.000 0.000 0.284 44 L C 0.849 177.748 176.870 0.048 0.000 1.120 44 L CA -0.389 54.461 54.840 0.017 0.000 0.879 44 L CB -0.006 42.016 42.059 -0.062 0.000 1.232 44 L HN 0.508 nan 8.230 nan 0.000 0.454 45 R N 4.009 124.572 120.500 0.105 0.000 2.553 45 R HA 0.606 4.946 4.340 0.000 0.000 0.263 45 R C -2.588 173.824 176.300 0.188 0.000 1.066 45 R CA -1.900 54.262 56.100 0.104 0.000 1.135 45 R CB -0.156 30.183 30.300 0.065 0.000 1.148 45 R HN 0.165 nan 8.270 nan 0.000 0.558 46 P HA -0.015 nan 4.420 nan 0.000 0.265 46 P C -0.585 176.775 177.300 0.100 0.000 1.193 46 P CA 0.106 63.306 63.100 0.166 0.000 0.765 46 P CB 0.398 32.156 31.700 0.097 0.000 0.823 47 L N 2.771 124.025 121.223 0.052 0.000 2.461 47 L HA 0.129 4.469 4.340 0.000 0.000 0.272 47 L C 0.944 177.783 176.870 -0.050 0.000 1.197 47 L CA 0.450 55.236 54.840 -0.090 0.000 0.836 47 L CB 0.013 41.940 42.059 -0.220 0.000 1.105 47 L HN 0.347 nan 8.230 nan 0.000 0.477 48 E N 3.413 123.572 120.200 -0.068 0.000 2.165 48 E HA 0.582 4.932 4.350 0.000 0.000 0.266 48 E C -1.345 175.207 176.600 -0.080 0.000 0.889 48 E CA -0.726 55.645 56.400 -0.048 0.000 0.756 48 E CB 2.216 31.911 29.700 -0.009 0.000 1.131 48 E HN 0.230 nan 8.360 nan 0.000 0.411 49 L N 0.362 121.502 121.223 -0.138 0.000 2.354 49 L HA 0.457 4.797 4.340 0.000 0.000 0.264 49 L C 1.236 178.053 176.870 -0.090 0.000 1.008 49 L CA -0.174 54.500 54.840 -0.276 0.000 0.819 49 L CB 1.631 43.191 42.059 -0.832 0.000 1.339 49 L HN 0.761 nan 8.230 nan 0.000 0.420 50 G N 0.409 109.358 108.800 0.249 0.000 2.327 50 G HA2 -0.362 3.598 3.960 0.000 0.000 0.297 50 G HA3 -0.362 3.598 3.960 0.000 0.000 0.297 50 G C 0.827 175.826 174.900 0.165 0.000 0.994 50 G CA 1.307 46.508 45.100 0.168 0.000 0.735 50 G HN 0.468 nan 8.290 nan 0.000 0.518 51 F N 0.246 120.209 119.950 0.022 0.000 2.710 51 F HA 0.174 4.701 4.527 0.000 0.000 0.298 51 F C 2.001 177.801 175.800 0.001 0.000 1.137 51 F CA 0.711 58.720 58.000 0.015 0.000 1.444 51 F CB 0.244 39.257 39.000 0.023 0.000 1.111 51 F HN 0.293 nan 8.300 nan 0.000 0.580 52 Q N 1.823 121.720 119.800 0.162 0.000 2.553 52 Q HA 0.265 4.605 4.340 0.000 0.000 0.221 52 Q C 0.069 176.094 176.000 0.042 0.000 1.219 52 Q CA -0.144 55.710 55.803 0.084 0.000 0.955 52 Q CB 0.487 29.266 28.738 0.067 0.000 1.399 52 Q HN 0.351 nan 8.270 nan 0.000 0.551 53 L N 0.721 121.955 121.223 0.018 0.000 2.671 53 L HA 0.248 4.588 4.340 0.000 0.000 0.188 53 L C 0.858 177.727 176.870 -0.002 0.000 1.165 53 L CA -0.884 53.953 54.840 -0.005 0.000 0.926 53 L CB 0.017 42.059 42.059 -0.027 0.000 1.664 53 L HN 0.438 nan 8.230 nan 0.000 0.512 54 L N 0.912 122.131 121.223 -0.006 0.000 2.654 54 L HA -0.094 4.246 4.340 0.000 0.000 0.309 54 L C -1.282 175.583 176.870 -0.009 0.000 1.267 54 L CA -0.833 54.003 54.840 -0.007 0.000 0.866 54 L CB -1.004 41.052 42.059 -0.005 0.000 1.108 54 L HN 0.592 nan 8.230 nan 0.000 0.516 55 P HA 0.241 nan 4.420 nan 0.000 0.274 55 P C -0.598 176.694 177.300 -0.013 0.000 1.256 55 P CA -0.632 62.462 63.100 -0.011 0.000 0.795 55 P CB 0.694 32.388 31.700 -0.011 0.000 1.038 56 E N -0.486 119.708 120.200 -0.010 0.000 2.369 56 E HA 0.335 4.685 4.350 0.000 0.000 0.255 56 E C -0.616 175.976 176.600 -0.013 0.000 1.172 56 E CA -0.581 55.813 56.400 -0.010 0.000 0.932 56 E CB 0.434 30.130 29.700 -0.006 0.000 1.040 56 E HN 0.235 nan 8.360 nan 0.000 0.454 57 L N 0.859 122.074 121.223 -0.013 0.000 2.342 57 L HA 0.390 4.730 4.340 0.000 0.000 0.271 57 L C 0.049 176.916 176.870 -0.006 0.000 1.008 57 L CA -0.449 54.383 54.840 -0.014 0.000 0.818 57 L CB 1.390 43.436 42.059 -0.022 0.000 1.296 57 L HN 0.337 nan 8.230 nan 0.000 0.427 58 R N 1.749 122.248 120.500 -0.002 0.000 2.340 58 R HA 0.583 4.923 4.340 0.000 0.000 0.300 58 R C -1.348 174.961 176.300 0.015 0.000 1.069 58 R CA -0.553 55.551 56.100 0.007 0.000 0.984 58 R CB 0.665 30.970 30.300 0.008 0.000 1.003 58 R HN 0.537 nan 8.270 nan 0.000 0.459 59 L N 4.674 125.908 121.223 0.019 0.000 2.325 59 L HA 0.510 4.850 4.340 0.000 0.000 0.281 59 L C -0.968 175.925 176.870 0.037 0.000 1.004 59 L CA -0.270 54.589 54.840 0.030 0.000 0.823 59 L CB 1.369 43.442 42.059 0.024 0.000 1.236 59 L HN 0.703 nan 8.230 nan 0.000 0.415 60 R N 3.194 123.724 120.500 0.051 0.000 2.686 60 R HA 0.463 4.803 4.340 0.000 0.000 0.283 60 R C -1.197 175.143 176.300 0.066 0.000 0.978 60 R CA -0.733 55.397 56.100 0.049 0.000 0.897 60 R CB 1.364 31.687 30.300 0.039 0.000 1.192 60 R HN 0.678 nan 8.270 nan 0.000 0.457 61 N N 2.613 121.348 118.700 0.059 0.000 2.500 61 N HA 0.029 4.769 4.740 0.000 0.000 0.236 61 N C -0.684 174.841 175.510 0.024 0.000 1.022 61 N CA -0.469 52.624 53.050 0.070 0.000 0.935 61 N CB 0.837 39.372 38.487 0.080 0.000 1.147 61 N HN 0.711 nan 8.380 nan 0.000 0.512 62 N N 2.804 121.506 118.700 0.003 0.000 2.322 62 N HA 0.169 4.909 4.740 0.000 0.000 0.194 62 N C 1.143 176.492 175.510 -0.269 0.000 1.126 62 N CA 0.333 53.334 53.050 -0.081 0.000 0.845 62 N CB 0.229 38.700 38.487 -0.027 0.000 0.976 62 N HN 0.593 nan 8.380 nan 0.000 0.475 63 G N -0.165 108.521 108.800 -0.190 0.000 2.268 63 G HA2 -0.359 3.601 3.960 0.000 0.000 0.240 63 G HA3 -0.359 3.601 3.960 0.000 0.000 0.240 63 G C 0.791 175.507 174.900 -0.308 0.000 1.010 63 G CA 0.543 45.473 45.100 -0.284 0.000 0.618 63 G HN 0.618 nan 8.290 nan 0.000 0.516 64 H N -0.380 118.650 119.070 -0.068 0.000 2.750 64 H HA 0.618 5.174 4.556 0.000 0.000 0.263 64 H C 1.126 176.486 175.328 0.052 0.000 0.964 64 H CA 0.840 56.887 56.048 -0.001 0.000 1.205 64 H CB 0.980 30.691 29.762 -0.084 0.000 1.454 64 H HN 0.495 nan 8.280 nan 0.000 0.503 65 S N -0.470 115.311 115.700 0.135 0.000 2.660 65 S HA 0.234 4.704 4.470 0.000 0.000 0.264 65 S C -2.013 172.751 174.600 0.274 0.000 1.131 65 S CA -0.600 57.694 58.200 0.157 0.000 0.846 65 S CB 0.721 63.973 63.200 0.087 0.000 1.151 65 S HN 0.000 nan 8.310 nan 0.000 0.486 66 V N 2.533 122.677 119.914 0.383 0.000 2.370 66 V HA 0.745 4.865 4.120 0.000 0.000 0.283 66 V C -0.596 175.636 176.094 0.229 0.000 1.023 66 V CA -0.019 62.432 62.300 0.253 0.000 0.857 66 V CB 1.007 32.951 31.823 0.202 0.000 0.985 66 V HN 0.862 nan 8.190 nan 0.000 0.443 67 Q N 4.901 124.801 119.800 0.167 0.000 2.333 67 Q HA 0.582 4.922 4.340 0.000 0.000 0.267 67 Q C -1.699 174.367 176.000 0.109 0.000 1.012 67 Q CA -0.865 55.038 55.803 0.166 0.000 0.824 67 Q CB 2.064 30.887 28.738 0.141 0.000 1.290 67 Q HN 0.824 nan 8.270 nan 0.000 0.449 68 L N 3.417 124.700 121.223 0.100 0.000 2.287 68 L HA 0.458 4.798 4.340 0.000 0.000 0.287 68 L C -0.867 176.023 176.870 0.034 0.000 1.022 68 L CA 0.167 55.037 54.840 0.050 0.000 0.814 68 L CB 1.793 43.869 42.059 0.029 0.000 1.217 68 L HN 0.608 nan 8.230 nan 0.000 0.420 69 T N 6.501 121.065 114.554 0.017 0.000 2.761 69 T HA 0.404 4.754 4.350 0.000 0.000 0.296 69 T C 0.122 174.804 174.700 -0.029 0.000 0.934 69 T CA -0.091 62.010 62.100 0.001 0.000 1.091 69 T CB 0.014 68.883 68.868 0.002 0.000 0.896 69 T HN 0.410 nan 8.240 nan 0.000 0.515 70 L N 6.556 127.746 121.223 -0.055 0.000 2.325 70 L HA 0.488 4.828 4.340 0.000 0.000 0.279 70 L C -1.564 175.251 176.870 -0.092 0.000 1.054 70 L CA -2.105 52.675 54.840 -0.100 0.000 0.804 70 L CB 0.890 42.849 42.059 -0.165 0.000 1.200 70 L HN 0.417 nan 8.230 nan 0.000 0.436 71 P HA 0.419 nan 4.420 nan 0.000 0.279 71 P C -2.694 174.554 177.300 -0.085 0.000 1.276 71 P CA -1.557 61.498 63.100 -0.075 0.000 0.801 71 P CB 0.200 31.861 31.700 -0.064 0.000 1.127 77 L N 3.284 124.432 121.223 -0.124 0.000 2.356 77 L HA 0.430 4.770 4.340 0.000 0.000 0.282 77 L C 0.057 176.980 176.870 0.089 0.000 1.132 77 L CA -0.000 54.701 54.840 -0.232 0.000 0.923 77 L CB 0.557 42.128 42.059 -0.814 0.000 1.278 77 L HN 0.171 nan 8.230 nan 0.000 0.436 78 E N 3.649 123.999 120.200 0.250 0.000 2.227 78 E HA 0.500 4.850 4.350 0.000 0.000 0.282 78 E C -0.309 176.511 176.600 0.367 0.000 1.015 78 E CA -0.461 56.101 56.400 0.270 0.000 0.823 78 E CB 1.902 31.698 29.700 0.161 0.000 1.081 78 E HN 0.306 nan 8.360 nan 0.000 0.396 79 M N 2.057 121.841 119.600 0.306 0.000 2.518 79 M HA 0.613 5.093 4.480 0.000 0.000 0.300 79 M C -2.003 174.367 176.300 0.116 0.000 1.175 79 M CA -0.629 54.773 55.300 0.169 0.000 0.890 79 M CB 2.114 34.755 32.600 0.067 0.000 1.710 79 M HN 0.575 nan 8.290 nan 0.000 0.453 80 A N 4.599 127.437 122.820 0.030 0.000 2.374 80 A HA 0.642 4.962 4.320 0.000 0.000 0.305 80 A C -0.258 177.305 177.584 -0.034 0.000 1.053 80 A CA -0.569 51.498 52.037 0.052 0.000 0.726 80 A CB 1.208 20.235 19.000 0.044 0.000 1.229 80 A HN 0.984 nan 8.150 nan 0.000 0.431 81 L N 1.687 122.902 121.223 -0.013 0.000 2.477 81 L HA 0.370 4.710 4.340 0.000 0.000 0.220 81 L C 1.186 178.048 176.870 -0.013 0.000 1.106 81 L CA 0.935 55.719 54.840 -0.095 0.000 0.851 81 L CB 0.134 42.120 42.059 -0.122 0.000 0.994 81 L HN 0.900 nan 8.230 nan 0.000 0.462 85 G N 2.398 111.203 108.800 0.009 0.000 2.148 85 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 85 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 85 G C 0.171 175.067 174.900 -0.006 0.000 0.981 85 G CA 0.281 45.379 45.100 -0.004 0.000 0.670 85 G HN 0.754 nan 8.290 nan 0.000 0.528 86 R N 0.763 121.276 120.500 0.022 0.000 2.664 86 R HA 0.388 4.728 4.340 0.000 0.000 0.281 86 R C -0.243 176.117 176.300 0.099 0.000 1.383 86 R CA -0.381 55.750 56.100 0.051 0.000 1.563 86 R CB 0.784 31.149 30.300 0.109 0.000 1.131 86 R HN 0.464 nan 8.270 nan 0.000 0.599 87 E N 1.148 121.328 120.200 -0.034 0.000 2.222 87 E HA 0.370 4.720 4.350 0.000 0.000 0.272 87 E C -0.934 175.539 176.600 -0.212 0.000 0.982 87 E CA -0.567 55.836 56.400 0.005 0.000 0.842 87 E CB 1.508 31.206 29.700 -0.003 0.000 1.144 87 E HN 0.189 nan 8.360 nan 0.000 0.397 88 Y N -0.184 120.140 120.300 0.039 0.000 2.644 88 Y HA 0.458 5.008 4.550 -0.000 0.000 0.338 88 Y C -0.680 175.314 175.900 0.156 0.000 1.119 88 Y CA -1.180 56.971 58.100 0.086 0.000 1.060 88 Y CB 1.670 40.163 38.460 0.055 0.000 1.294 88 Y HN 0.391 nan 8.280 nan 0.000 0.472 89 R N 0.444 121.145 120.500 0.334 0.000 2.628 89 R HA 0.892 5.232 4.340 0.000 0.000 0.288 89 R C -1.231 175.165 176.300 0.160 0.000 0.980 89 R CA -1.079 55.157 56.100 0.227 0.000 0.891 89 R CB 1.545 31.901 30.300 0.094 0.000 1.188 89 R HN 0.673 nan 8.270 nan 0.000 0.450 90 A N 3.185 125.988 122.820 -0.027 0.000 2.425 90 A HA 0.345 4.665 4.320 0.000 0.000 0.249 90 A C 0.345 177.793 177.584 -0.227 0.000 1.084 90 A CA -0.491 51.294 52.037 -0.420 0.000 0.781 90 A CB 0.086 18.748 19.000 -0.563 0.000 1.019 90 A HN 0.885 nan 8.150 nan 0.000 0.490 91 L N -0.034 121.070 121.223 -0.198 0.000 2.526 91 L HA 0.214 4.554 4.340 0.000 0.000 0.210 91 L C 0.628 177.456 176.870 -0.070 0.000 1.048 91 L CA 0.407 55.192 54.840 -0.092 0.000 0.852 91 L CB -0.069 41.968 42.059 -0.038 0.000 1.128 91 L HN 0.973 nan 8.230 nan 0.000 0.482 92 Q N 0.379 120.143 119.800 -0.061 0.000 2.756 92 Q HA 0.596 4.936 4.340 0.000 0.000 0.295 92 Q C -1.440 174.593 176.000 0.055 0.000 0.903 92 Q CA -0.928 54.881 55.803 0.010 0.000 0.768 92 Q CB 1.678 30.460 28.738 0.073 0.000 1.472 92 Q HN -0.004 nan 8.270 nan 0.000 0.416 93 L N -2.058 119.227 121.223 0.103 0.000 2.393 93 L HA 0.944 5.284 4.340 0.000 0.000 0.260 93 L C -0.781 176.207 176.870 0.197 0.000 1.002 93 L CA -0.456 54.450 54.840 0.109 0.000 0.818 93 L CB 2.223 44.317 42.059 0.058 0.000 1.369 93 L HN 0.960 nan 8.230 nan 0.000 0.412 94 H N 0.420 119.593 119.070 0.172 0.000 2.933 94 H HA 0.806 5.362 4.556 -0.000 0.000 0.310 94 H C -1.647 173.768 175.328 0.145 0.000 1.351 94 H CA -1.046 55.094 56.048 0.153 0.000 1.137 94 H CB 1.492 31.334 29.762 0.134 0.000 1.853 94 H HN 0.710 nan 8.280 nan 0.000 0.539 95 L N 0.458 121.827 121.223 0.242 0.000 2.309 95 L HA 0.480 4.820 4.340 0.000 0.000 0.261 95 L C -0.639 176.224 176.870 -0.012 0.000 1.021 95 L CA -0.923 54.048 54.840 0.219 0.000 0.823 95 L CB 2.490 44.830 42.059 0.468 0.000 1.366 95 L HN 0.561 nan 8.230 nan 0.000 0.423 96 H N 0.325 119.543 119.070 0.247 0.000 2.667 96 H HA 0.427 4.983 4.556 0.000 0.000 0.353 96 H C -1.535 173.920 175.328 0.210 0.000 1.072 96 H CA -0.569 55.502 56.048 0.038 0.000 1.214 96 H CB 2.158 31.952 29.762 0.053 0.000 1.600 96 H HN 0.695 nan 8.280 nan 0.000 0.527 97 W N 1.753 123.169 121.300 0.192 0.000 3.003 97 W HA 0.685 5.345 4.660 0.000 0.000 0.362 97 W C -0.257 176.353 176.519 0.151 0.000 1.213 97 W CA -1.053 56.365 57.345 0.121 0.000 1.157 97 W CB 0.264 29.758 29.460 0.058 0.000 1.493 97 W HN 0.621 nan 8.180 nan 0.000 0.589 98 G N 0.224 109.253 108.800 0.382 0.000 3.434 98 G HA2 0.754 4.714 3.960 0.000 0.000 0.192 98 G HA3 0.754 4.714 3.960 0.000 0.000 0.192 98 G C -0.865 174.200 174.900 0.275 0.000 1.704 98 G CA -0.020 45.246 45.100 0.277 0.000 0.936 98 G HN 1.309 nan 8.290 nan 0.000 0.623 99 A N -2.318 120.603 122.820 0.168 0.000 2.515 99 A HA 0.765 5.085 4.320 0.000 0.000 0.299 99 A C -0.235 177.389 177.584 0.068 0.000 1.179 99 A CA 0.139 52.239 52.037 0.106 0.000 0.656 99 A CB 0.223 19.269 19.000 0.077 0.000 1.306 99 A HN 2.019 nan 8.150 nan 0.000 0.459 100 A N -0.333 122.515 122.820 0.046 0.000 2.563 100 A HA 0.463 4.783 4.320 0.000 0.000 0.256 100 A C 1.614 179.228 177.584 0.051 0.000 1.056 100 A CA 1.346 53.418 52.037 0.058 0.000 0.775 100 A CB -1.382 17.655 19.000 0.062 0.000 0.973 100 A HN 2.806 nan 8.150 nan 0.000 0.516 101 G N 2.680 111.509 108.800 0.048 0.000 2.225 101 G HA2 -0.269 3.691 3.960 0.000 0.000 0.267 101 G HA3 -0.269 3.691 3.960 0.000 0.000 0.267 101 G C 0.173 175.087 174.900 0.024 0.000 1.024 101 G CA 0.862 45.981 45.100 0.032 0.000 0.784 101 G HN 1.063 nan 8.290 nan 0.000 0.507 102 R N 0.200 120.720 120.500 0.033 0.000 2.510 102 R HA 0.373 4.713 4.340 0.000 0.000 0.294 102 R C -2.667 173.646 176.300 0.022 0.000 1.056 102 R CA -1.743 54.373 56.100 0.028 0.000 0.918 102 R CB 2.676 33.011 30.300 0.058 0.000 1.187 102 R HN 0.143 nan 8.270 nan 0.000 0.437 103 P HA 0.068 nan 4.420 nan 0.000 0.272 103 P C -0.028 177.172 177.300 -0.166 0.000 1.230 103 P CA -0.101 62.939 63.100 -0.100 0.000 0.788 103 P CB 1.098 32.667 31.700 -0.218 0.000 0.949 104 G N -0.180 108.523 108.800 -0.162 0.000 4.299 104 G HA2 0.140 4.100 3.960 0.000 0.000 0.290 104 G HA3 0.140 4.100 3.960 0.000 0.000 0.290 104 G C 0.300 174.994 174.900 -0.343 0.000 1.019 104 G CA -0.050 44.847 45.100 -0.339 0.000 0.790 104 G HN 0.645 nan 8.290 nan 0.000 0.452 105 S N -0.502 115.073 115.700 -0.207 0.000 2.589 105 S HA 0.286 4.756 4.470 0.000 0.000 0.265 105 S C 0.824 175.350 174.600 -0.123 0.000 1.342 105 S CA -0.097 58.128 58.200 0.042 0.000 1.005 105 S CB 1.786 65.194 63.200 0.346 0.000 0.909 105 S HN 0.240 nan 8.310 nan 0.000 0.555 106 E N 0.643 120.883 120.200 0.066 0.000 2.045 106 E HA 0.026 4.376 4.350 0.000 0.000 0.190 106 E C 0.020 176.584 176.600 -0.059 0.000 0.968 106 E CA 0.613 56.991 56.400 -0.036 0.000 0.813 106 E CB -0.259 29.375 29.700 -0.110 0.000 0.780 106 E HN 0.765 nan 8.360 nan 0.000 0.455 107 H N 0.616 119.806 119.070 0.199 0.000 2.607 107 H HA 0.163 4.719 4.556 -0.000 0.000 0.367 107 H C 0.172 175.684 175.328 0.308 0.000 1.181 107 H CA 0.446 56.638 56.048 0.239 0.000 1.402 107 H CB 0.969 30.926 29.762 0.324 0.000 1.474 107 H HN 0.029 nan 8.280 nan 0.000 0.596 108 T N -1.300 113.418 114.554 0.274 0.000 2.906 108 T HA 0.628 4.978 4.350 0.000 0.000 0.295 108 T C -0.984 173.803 174.700 0.146 0.000 1.075 108 T CA -0.989 61.184 62.100 0.121 0.000 1.005 108 T CB 1.195 70.044 68.868 -0.033 0.000 1.136 108 T HN 0.281 nan 8.240 nan 0.000 0.498 109 V N 2.082 122.066 119.914 0.117 0.000 2.407 109 V HA 0.564 4.684 4.120 0.000 0.000 0.291 109 V C 0.233 176.348 176.094 0.034 0.000 1.018 109 V CA -0.468 61.897 62.300 0.108 0.000 0.842 109 V CB 0.589 32.568 31.823 0.259 0.000 0.996 109 V HN 1.185 nan 8.190 nan 0.000 0.426 110 E N 4.189 124.386 120.200 -0.006 0.000 2.476 110 E HA -0.235 4.115 4.350 0.000 0.000 0.251 110 E C 1.192 177.777 176.600 -0.025 0.000 1.130 110 E CA 1.607 57.996 56.400 -0.018 0.000 0.736 110 E CB -1.273 28.422 29.700 -0.008 0.000 1.298 110 E HN 1.684 nan 8.360 nan 0.000 0.400 111 G N -0.726 108.052 108.800 -0.036 0.000 2.234 111 G HA2 -0.416 3.544 3.960 0.000 0.000 0.260 111 G HA3 -0.416 3.544 3.960 0.000 0.000 0.260 111 G C 0.075 174.924 174.900 -0.086 0.000 0.987 111 G CA 0.583 45.651 45.100 -0.055 0.000 0.625 111 G HN 0.809 nan 8.290 nan 0.000 0.532 112 H N 0.930 119.870 119.070 -0.216 0.000 2.690 112 H HA 0.639 5.195 4.556 0.000 0.000 0.314 112 H C 0.594 175.629 175.328 -0.487 0.000 1.069 112 H CA -0.192 55.633 56.048 -0.372 0.000 1.436 112 H CB 0.449 29.914 29.762 -0.495 0.000 1.462 112 H HN 0.385 nan 8.280 nan 0.000 0.511 113 R N 4.971 124.895 120.500 -0.961 0.000 2.346 113 R HA 0.262 4.602 4.340 0.000 0.000 0.311 113 R C -0.988 174.729 176.300 -0.971 0.000 0.983 113 R CA -0.622 55.050 56.100 -0.715 0.000 0.880 113 R CB 0.458 30.472 30.300 -0.477 0.000 1.100 113 R HN 0.428 nan 8.270 nan 0.000 0.453 114 F N 5.133 124.789 119.950 -0.490 0.000 2.370 114 F HA 0.353 4.880 4.527 0.000 0.000 0.319 114 F C -1.173 174.543 175.800 -0.140 0.000 1.129 114 F CA -2.327 55.510 58.000 -0.273 0.000 1.109 114 F CB 0.521 39.415 39.000 -0.177 0.000 1.262 114 F HN 0.501 nan 8.300 nan 0.000 0.534 115 P HA -0.138 nan 4.420 nan 0.000 0.215 115 P C -0.428 176.957 177.300 0.142 0.000 1.163 115 P CA 2.360 65.517 63.100 0.095 0.000 0.894 115 P CB 0.209 31.969 31.700 0.100 0.000 0.791 116 A N -2.283 120.657 122.820 0.200 0.000 2.568 116 A HA 0.667 4.987 4.320 0.000 0.000 0.291 116 A C -1.467 176.279 177.584 0.269 0.000 1.159 116 A CA -0.427 51.754 52.037 0.240 0.000 0.679 116 A CB 1.259 20.397 19.000 0.230 0.000 1.285 116 A HN -0.037 nan 8.150 nan 0.000 0.428 117 E N -0.212 120.142 120.200 0.256 0.000 2.321 117 E HA 0.568 4.918 4.350 0.000 0.000 0.278 117 E C -1.906 174.767 176.600 0.122 0.000 0.902 117 E CA -0.478 56.041 56.400 0.199 0.000 0.758 117 E CB 1.961 31.791 29.700 0.216 0.000 1.213 117 E HN 0.719 nan 8.360 nan 0.000 0.426 118 I N 3.474 124.118 120.570 0.122 0.000 2.460 118 I HA 0.430 4.600 4.170 0.000 0.000 0.298 118 I C -1.289 174.936 176.117 0.180 0.000 0.989 118 I CA -0.583 60.795 61.300 0.130 0.000 1.173 118 I CB 0.967 39.109 38.000 0.236 0.000 1.338 118 I HN 0.688 nan 8.210 nan 0.000 0.456 119 H N 5.384 124.469 119.070 0.025 0.000 2.547 119 H HA 0.481 5.037 4.556 0.000 0.000 0.342 119 H C -1.132 174.152 175.328 -0.074 0.000 1.048 119 H CA -1.058 54.979 56.048 -0.017 0.000 1.204 119 H CB 2.185 31.878 29.762 -0.114 0.000 1.493 119 H HN 0.286 nan 8.280 nan 0.000 0.511 120 V N 4.892 124.909 119.914 0.172 0.000 2.326 120 V HA 0.127 4.247 4.120 0.000 0.000 0.281 120 V C -0.040 176.100 176.094 0.076 0.000 1.015 120 V CA -0.770 61.601 62.300 0.118 0.000 0.823 120 V CB 1.195 33.162 31.823 0.240 0.000 1.009 120 V HN 0.471 nan 8.190 nan 0.000 0.436 121 V N 5.231 125.145 119.914 0.000 0.000 2.488 121 V HA 0.374 4.494 4.120 0.000 0.000 0.277 121 V C -0.149 175.869 176.094 -0.126 0.000 1.046 121 V CA -0.277 62.015 62.300 -0.013 0.000 0.986 121 V CB 0.581 32.441 31.823 0.060 0.000 0.989 121 V HN 0.883 nan 8.190 nan 0.000 0.475 122 H N 3.482 122.524 119.070 -0.046 0.000 2.679 122 H HA 0.725 5.281 4.556 0.000 0.000 0.367 122 H C -0.704 174.699 175.328 0.126 0.000 1.162 122 H CA -0.757 55.318 56.048 0.046 0.000 1.181 122 H CB 1.800 31.586 29.762 0.040 0.000 1.693 122 H HN 0.547 nan 8.280 nan 0.000 0.538 123 L N 1.168 122.574 121.223 0.305 0.000 2.313 123 L HA 0.427 4.767 4.340 0.000 0.000 0.283 123 L C 0.046 177.048 176.870 0.219 0.000 1.013 123 L CA -0.373 54.603 54.840 0.227 0.000 0.816 123 L CB 1.651 43.775 42.059 0.108 0.000 1.236 123 L HN 0.639 nan 8.230 nan 0.000 0.419 124 S N 2.705 118.467 115.700 0.102 0.000 2.552 124 S HA 0.201 4.671 4.470 0.000 0.000 0.289 124 S C 0.605 175.144 174.600 -0.101 0.000 1.304 124 S CA 0.166 58.154 58.200 -0.353 0.000 1.063 124 S CB -0.020 63.113 63.200 -0.112 0.000 0.848 124 S HN 0.929 nan 8.310 nan 0.000 0.499 128 F N -0.278 119.627 119.950 -0.076 0.000 2.507 128 F HA 0.649 5.176 4.527 -0.000 0.000 0.325 128 F C 1.260 177.038 175.800 -0.037 0.000 1.116 128 F CA -0.003 57.968 58.000 -0.047 0.000 0.930 128 F CB 2.046 41.024 39.000 -0.037 0.000 1.146 128 F HN 0.087 nan 8.300 nan 0.000 0.447 129 A N 3.687 126.584 122.820 0.128 0.000 1.970 129 A HA 0.170 4.490 4.320 0.000 0.000 0.216 129 A C 0.897 178.527 177.584 0.077 0.000 1.170 129 A CA 0.853 52.933 52.037 0.071 0.000 0.645 129 A CB 0.015 19.038 19.000 0.037 0.000 0.816 129 A HN 0.719 nan 8.150 nan 0.000 0.447 130 R N -2.127 118.433 120.500 0.101 0.000 2.795 130 R HA 0.459 4.799 4.340 0.000 0.000 0.275 130 R C 0.607 176.931 176.300 0.040 0.000 0.981 130 R CA -0.628 55.508 56.100 0.060 0.000 0.917 130 R CB 1.750 32.076 30.300 0.043 0.000 1.202 130 R HN -0.048 nan 8.270 nan 0.000 0.469 131 V N 1.727 121.645 119.914 0.005 0.000 2.287 131 V HA -0.291 3.829 4.120 0.000 0.000 0.248 131 V C 1.981 178.037 176.094 -0.064 0.000 1.053 131 V CA 2.473 64.751 62.300 -0.037 0.000 1.027 131 V CB -0.536 31.272 31.823 -0.025 0.000 0.646 131 V HN 0.922 nan 8.190 nan 0.000 0.447 132 D N 0.163 120.544 120.400 -0.031 0.000 2.265 132 D HA -0.256 4.384 4.640 0.000 0.000 0.208 132 D C 1.632 177.910 176.300 -0.036 0.000 0.977 132 D CA 1.505 55.486 54.000 -0.032 0.000 0.871 132 D CB -0.229 40.566 40.800 -0.009 0.000 0.925 132 D HN 0.636 nan 8.370 nan 0.000 0.485 133 E N 0.180 120.370 120.200 -0.017 0.000 2.250 133 E HA 0.149 4.499 4.350 0.000 0.000 0.192 133 E C 2.077 178.565 176.600 -0.186 0.000 0.986 133 E CA 0.604 57.025 56.400 0.036 0.000 0.849 133 E CB 0.139 29.967 29.700 0.214 0.000 0.797 133 E HN 0.382 nan 8.360 nan 0.000 0.482 134 A N 1.196 123.749 122.820 -0.444 0.000 2.021 134 A HA 0.074 4.394 4.320 0.000 0.000 0.216 134 A C 1.141 178.433 177.584 -0.486 0.000 1.163 134 A CA -0.048 51.423 52.037 -0.945 0.000 0.676 134 A CB -0.241 18.304 19.000 -0.758 0.000 0.818 134 A HN 0.088 nan 8.150 nan 0.000 0.453 135 L N 0.025 121.093 121.223 -0.258 0.000 2.601 135 L HA 0.216 4.556 4.340 0.000 0.000 0.277 135 L C 1.636 178.430 176.870 -0.127 0.000 1.219 135 L CA 0.949 55.695 54.840 -0.157 0.000 0.915 135 L CB 0.001 42.000 42.059 -0.101 0.000 1.160 135 L HN 0.618 nan 8.230 nan 0.000 0.494 136 G N 2.560 111.303 108.800 -0.094 0.000 2.212 136 G HA2 -0.293 3.667 3.960 0.000 0.000 0.266 136 G HA3 -0.293 3.667 3.960 0.000 0.000 0.266 136 G C 0.340 175.213 174.900 -0.046 0.000 0.978 136 G CA -0.035 45.035 45.100 -0.050 0.000 0.632 136 G HN 0.512 nan 8.290 nan 0.000 0.537 137 R N 1.525 121.964 120.500 -0.101 0.000 2.404 137 R HA 0.522 4.862 4.340 0.000 0.000 0.291 137 R C -2.086 174.197 176.300 -0.028 0.000 1.025 137 R CA -2.033 54.038 56.100 -0.049 0.000 0.991 137 R CB 0.634 30.890 30.300 -0.074 0.000 1.053 137 R HN 0.159 nan 8.270 nan 0.000 0.479 138 P HA 0.006 nan 4.420 nan 0.000 0.262 138 P C 0.206 177.550 177.300 0.073 0.000 1.199 138 P CA 0.594 63.718 63.100 0.040 0.000 0.763 138 P CB 0.642 32.368 31.700 0.044 0.000 0.790 139 G N 3.359 112.189 108.800 0.050 0.000 2.168 139 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 139 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 139 G C 1.159 176.170 174.900 0.185 0.000 0.977 139 G CA 0.371 45.544 45.100 0.122 0.000 0.659 139 G HN 0.702 nan 8.290 nan 0.000 0.533 140 G N -0.449 108.359 108.800 0.013 0.000 2.422 140 G HA2 0.236 4.196 3.960 0.000 0.000 0.218 140 G HA3 0.236 4.196 3.960 0.000 0.000 0.218 140 G C 0.766 175.642 174.900 -0.039 0.000 1.146 140 G CA 1.004 45.972 45.100 -0.220 0.000 0.769 140 G HN 0.675 nan 8.290 nan 0.000 0.547 141 L N -0.031 121.175 121.223 -0.029 0.000 2.362 141 L HA 0.736 5.076 4.340 0.000 0.000 0.271 141 L C -0.420 176.368 176.870 -0.138 0.000 1.002 141 L CA -0.996 53.828 54.840 -0.027 0.000 0.818 141 L CB 2.442 44.427 42.059 -0.124 0.000 1.298 141 L HN 0.080 nan 8.230 nan 0.000 0.420 142 A N 2.645 125.318 122.820 -0.245 0.000 2.374 142 A HA 0.821 5.141 4.320 0.000 0.000 0.305 142 A C -1.181 176.123 177.584 -0.467 0.000 1.053 142 A CA -0.484 51.220 52.037 -0.554 0.000 0.726 142 A CB 1.821 20.164 19.000 -1.095 0.000 1.229 142 A HN 0.358 nan 8.150 nan 0.000 0.431 143 V N 3.262 122.768 119.914 -0.680 0.000 2.540 143 V HA 0.440 4.560 4.120 0.000 0.000 0.302 143 V C -0.326 175.517 176.094 -0.418 0.000 1.035 143 V CA -0.427 61.513 62.300 -0.599 0.000 0.873 143 V CB 1.576 32.650 31.823 -1.248 0.000 0.992 143 V HN 0.784 nan 8.190 nan 0.000 0.428 144 L N 4.173 125.319 121.223 -0.129 0.000 2.289 144 L HA 0.838 5.178 4.340 0.000 0.000 0.285 144 L C 0.234 177.194 176.870 0.151 0.000 1.049 144 L CA -0.327 54.479 54.840 -0.057 0.000 0.804 144 L CB 1.560 43.668 42.059 0.082 0.000 1.195 144 L HN 0.771 nan 8.230 nan 0.000 0.428 145 A N 3.087 126.006 122.820 0.164 0.000 2.371 145 A HA 0.918 5.238 4.320 0.000 0.000 0.311 145 A C -0.798 176.903 177.584 0.195 0.000 1.068 145 A CA -0.434 51.780 52.037 0.296 0.000 0.744 145 A CB 1.765 20.969 19.000 0.339 0.000 1.239 145 A HN 0.757 nan 8.150 nan 0.000 0.435 146 A N 1.474 124.373 122.820 0.131 0.000 2.414 146 A HA 0.800 5.120 4.320 0.000 0.000 0.306 146 A C -0.961 176.532 177.584 -0.152 0.000 1.054 146 A CA -0.520 51.515 52.037 -0.004 0.000 0.724 146 A CB 0.690 19.723 19.000 0.056 0.000 1.267 146 A HN 0.708 nan 8.150 nan 0.000 0.418 147 F N 1.206 121.136 119.950 -0.033 0.000 2.384 147 F HA 0.493 5.020 4.527 0.000 0.000 0.338 147 F C 0.278 176.024 175.800 -0.090 0.000 1.103 147 F CA -0.303 57.599 58.000 -0.164 0.000 1.157 147 F CB 1.151 39.727 39.000 -0.707 0.000 1.167 147 F HN 0.295 nan 8.300 nan 0.000 0.529 148 L N 3.200 124.526 121.223 0.173 0.000 2.287 148 L HA 0.466 4.806 4.340 0.000 0.000 0.287 148 L C -0.390 176.550 176.870 0.117 0.000 1.022 148 L CA -0.545 54.321 54.840 0.043 0.000 0.814 148 L CB 1.252 43.271 42.059 -0.067 0.000 1.217 148 L HN 0.667 nan 8.230 nan 0.000 0.420 149 E N 1.757 122.016 120.200 0.098 0.000 2.249 149 E HA 0.312 4.662 4.350 0.000 0.000 0.263 149 E C -0.746 175.891 176.600 0.061 0.000 0.950 149 E CA -0.873 55.612 56.400 0.141 0.000 0.827 149 E CB 2.369 32.183 29.700 0.189 0.000 1.220 149 E HN 0.414 nan 8.360 nan 0.000 0.411 150 E N 2.114 122.353 120.200 0.065 0.000 2.349 150 E HA 0.100 4.450 4.350 0.000 0.000 0.262 150 E C -1.690 174.926 176.600 0.027 0.000 1.088 150 E CA -1.365 55.055 56.400 0.033 0.000 0.899 150 E CB 0.817 30.538 29.700 0.034 0.000 1.044 150 E HN 0.339 nan 8.360 nan 0.000 0.420 151 P HA 0.203 nan 4.420 nan 0.000 0.236 151 P C -0.446 176.856 177.300 0.004 0.000 1.174 151 P CA 0.335 63.438 63.100 0.004 0.000 0.840 151 P CB 0.856 32.558 31.700 0.003 0.000 0.947 152 E N 0.889 121.092 120.200 0.005 0.000 2.242 152 E HA 0.223 4.573 4.350 0.000 0.000 0.275 152 E C -0.235 176.371 176.600 0.009 0.000 1.002 152 E CA -0.672 55.733 56.400 0.007 0.000 0.841 152 E CB 1.523 31.229 29.700 0.010 0.000 1.109 152 E HN 0.115 nan 8.360 nan 0.000 0.394 153 E N 2.743 122.951 120.200 0.013 0.000 2.360 153 E HA -0.036 4.314 4.350 0.000 0.000 0.269 153 E C -0.506 176.113 176.600 0.032 0.000 1.022 153 E CA -0.395 56.016 56.400 0.019 0.000 0.887 153 E CB 0.611 30.322 29.700 0.019 0.000 0.990 153 E HN 0.315 nan 8.360 nan 0.000 0.426 154 N N 3.378 122.107 118.700 0.048 0.000 2.408 154 N HA 0.015 4.755 4.740 0.000 0.000 0.257 154 N C 0.019 175.593 175.510 0.106 0.000 1.064 154 N CA 0.039 53.142 53.050 0.089 0.000 0.952 154 N CB 1.282 39.845 38.487 0.127 0.000 1.093 154 N HN 0.419 nan 8.380 nan 0.000 0.490 155 S N 2.885 118.630 115.700 0.076 0.000 2.368 155 S HA -0.142 4.328 4.470 0.000 0.000 0.225 155 S C 1.891 176.520 174.600 0.049 0.000 1.030 155 S CA 1.379 59.611 58.200 0.053 0.000 0.999 155 S CB -0.089 63.130 63.200 0.032 0.000 0.844 155 S HN 0.770 nan 8.310 nan 0.000 0.459 156 A N 0.577 123.431 122.820 0.056 0.000 1.858 156 A HA -0.108 4.212 4.320 0.000 0.000 0.216 156 A C 1.865 179.398 177.584 -0.084 0.000 1.190 156 A CA 1.499 53.520 52.037 -0.026 0.000 0.617 156 A CB -1.015 17.951 19.000 -0.056 0.000 0.827 156 A HN 0.558 nan 8.150 nan 0.000 0.443 157 Y N -0.126 120.174 120.300 0.000 0.000 2.509 157 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 157 Y C 2.399 178.293 175.900 -0.011 0.000 1.133 157 Y CA 1.137 59.235 58.100 -0.004 0.000 1.283 157 Y CB -0.000 38.457 38.460 -0.005 0.000 1.001 157 Y HN 0.398 nan 8.280 nan 0.000 0.555 158 E N 0.933 121.199 120.200 0.110 0.000 2.153 158 E HA -0.248 4.102 4.350 0.000 0.000 0.194 158 E C 1.510 178.126 176.600 0.026 0.000 0.988 158 E CA 1.327 57.762 56.400 0.058 0.000 0.811 158 E CB 0.019 29.745 29.700 0.043 0.000 0.746 158 E HN 0.603 nan 8.360 nan 0.000 0.466 159 Q N -0.238 119.564 119.800 0.004 0.000 2.170 159 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 159 Q C 2.358 178.349 176.000 -0.014 0.000 0.976 159 Q CA 1.209 57.004 55.803 -0.013 0.000 0.858 159 Q CB 0.080 28.799 28.738 -0.033 0.000 0.907 159 Q HN 0.328 nan 8.270 nan 0.000 0.433 160 L N -0.577 120.637 121.223 -0.015 0.000 2.200 160 L HA -0.033 4.307 4.340 0.000 0.000 0.200 160 L C 2.129 178.999 176.870 0.001 0.000 1.072 160 L CA 0.408 55.243 54.840 -0.008 0.000 0.787 160 L CB -0.319 41.733 42.059 -0.011 0.000 0.957 160 L HN 0.188 nan 8.230 nan 0.000 0.459 161 L N 0.200 121.432 121.223 0.015 0.000 2.083 161 L HA -0.171 4.169 4.340 0.000 0.000 0.209 161 L C 2.748 179.610 176.870 -0.013 0.000 1.083 161 L CA 1.549 56.382 54.840 -0.012 0.000 0.752 161 L CB -0.695 41.366 42.059 0.004 0.000 0.899 161 L HN 0.391 nan 8.230 nan 0.000 0.433 162 S N -0.792 114.909 115.700 0.002 0.000 2.515 162 S HA -0.034 4.436 4.470 0.000 0.000 0.231 162 S C 1.837 176.438 174.600 0.003 0.000 0.987 162 S CA 0.256 58.459 58.200 0.004 0.000 0.936 162 S CB -0.092 63.113 63.200 0.008 0.000 0.766 162 S HN 0.350 nan 8.310 nan 0.000 0.528 163 R N 0.524 121.024 120.500 -0.000 0.000 2.334 163 R HA 0.411 4.751 4.340 0.000 0.000 0.212 163 R C 1.725 178.028 176.300 0.005 0.000 0.897 163 R CA 0.005 56.107 56.100 0.004 0.000 1.056 163 R CB -0.665 29.638 30.300 0.005 0.000 1.046 163 R HN 0.442 nan 8.270 nan 0.000 0.513 164 L N 0.687 121.905 121.223 -0.009 0.000 2.131 164 L HA -0.122 4.218 4.340 0.000 0.000 0.210 164 L C 2.229 179.106 176.870 0.012 0.000 1.092 164 L CA 1.145 55.977 54.840 -0.013 0.000 0.759 164 L CB -0.324 41.696 42.059 -0.066 0.000 0.903 164 L HN 0.041 nan 8.230 nan 0.000 0.435 165 E N 0.745 120.955 120.200 0.017 0.000 2.204 165 E HA -0.198 4.152 4.350 0.000 0.000 0.195 165 E C 1.898 178.527 176.600 0.047 0.000 0.990 165 E CA 1.032 57.456 56.400 0.040 0.000 0.821 165 E CB 0.039 29.761 29.700 0.037 0.000 0.750 165 E HN 0.570 nan 8.360 nan 0.000 0.477 166 E N -0.089 120.132 120.200 0.035 0.000 2.347 166 E HA -0.073 4.277 4.350 0.000 0.000 0.196 166 E C 1.392 178.016 176.600 0.041 0.000 1.008 166 E CA 0.676 57.096 56.400 0.033 0.000 0.852 166 E CB 0.001 29.715 29.700 0.023 0.000 0.783 166 E HN 0.372 nan 8.360 nan 0.000 0.505 167 I N -3.928 116.672 120.570 0.049 0.000 3.326 167 I HA 0.468 4.638 4.170 0.000 0.000 0.336 167 I C 1.332 177.503 176.117 0.090 0.000 1.543 167 I CA -0.440 60.896 61.300 0.059 0.000 1.013 167 I CB 0.716 38.746 38.000 0.050 0.000 1.468 167 I HN -0.191 nan 8.210 nan 0.000 0.515 168 A N 0.927 123.820 122.820 0.120 0.000 1.917 168 A HA -0.071 4.249 4.320 0.000 0.000 0.219 168 A C 1.250 179.007 177.584 0.289 0.000 1.182 168 A CA 1.394 53.561 52.037 0.216 0.000 0.633 168 A CB -0.280 18.892 19.000 0.286 0.000 0.819 168 A HN 0.574 nan 8.150 nan 0.000 0.448 169 E N 0.678 120.990 120.200 0.187 0.000 2.331 169 E HA 0.167 4.517 4.350 0.000 0.000 0.272 169 E C -0.009 176.656 176.600 0.107 0.000 1.036 169 E CA -0.339 56.148 56.400 0.145 0.000 0.864 169 E CB 0.645 30.375 29.700 0.051 0.000 1.035 169 E HN 0.599 nan 8.360 nan 0.000 0.408 170 E N 0.543 120.803 120.200 0.100 0.000 2.452 170 E HA 0.049 4.399 4.350 0.000 0.000 0.261 170 E C 0.698 177.304 176.600 0.010 0.000 0.987 170 E CA 0.883 57.307 56.400 0.040 0.000 0.926 170 E CB 0.122 29.827 29.700 0.009 0.000 0.934 170 E HN 0.701 nan 8.360 nan 0.000 0.452 171 G N 3.125 111.922 108.800 -0.005 0.000 2.217 171 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 171 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 171 G C 0.171 175.076 174.900 0.008 0.000 0.990 171 G CA 0.290 45.386 45.100 -0.007 0.000 0.627 171 G HN 0.929 nan 8.290 nan 0.000 0.522 172 S N 0.424 116.137 115.700 0.022 0.000 2.601 172 S HA 0.692 5.162 4.470 0.000 0.000 0.271 172 S C -0.130 174.486 174.600 0.028 0.000 1.305 172 S CA 0.469 58.684 58.200 0.025 0.000 1.022 172 S CB 1.903 65.124 63.200 0.036 0.000 0.940 172 S HN 1.278 nan 8.310 nan 0.000 0.525 173 E N -0.380 119.834 120.200 0.023 0.000 2.433 173 E HA 0.697 5.047 4.350 0.000 0.000 0.278 173 E C -1.227 175.385 176.600 0.019 0.000 0.976 173 E CA -1.044 55.370 56.400 0.023 0.000 0.793 173 E CB 1.857 31.568 29.700 0.019 0.000 1.311 173 E HN 0.597 nan 8.360 nan 0.000 0.460 174 T N -0.014 114.551 114.554 0.018 0.000 2.853 174 T HA 0.196 4.546 4.350 0.000 0.000 0.311 174 T C -1.622 173.084 174.700 0.011 0.000 1.307 174 T CA -0.689 61.420 62.100 0.014 0.000 1.019 174 T CB 1.798 70.675 68.868 0.015 0.000 1.264 174 T HN 0.405 nan 8.240 nan 0.000 0.497 175 Q N 1.988 121.792 119.800 0.007 0.000 2.256 175 Q HA 0.558 4.898 4.340 0.000 0.000 0.254 175 Q C -0.088 175.913 176.000 0.002 0.000 0.916 175 Q CA -0.511 55.294 55.803 0.003 0.000 0.932 175 Q CB 1.642 30.381 28.738 0.002 0.000 1.207 175 Q HN 0.664 nan 8.270 nan 0.000 0.426 176 V N -0.220 119.693 119.914 -0.001 0.000 2.864 176 V HA 0.699 4.819 4.120 0.000 0.000 0.314 176 V C -2.680 173.410 176.094 -0.007 0.000 1.073 176 V CA -2.961 59.337 62.300 -0.003 0.000 0.956 176 V CB 1.761 33.582 31.823 -0.005 0.000 1.023 176 V HN 0.484 nan 8.190 nan 0.000 0.435 177 P HA 0.239 nan 4.420 nan 0.000 0.268 177 P C 0.438 177.730 177.300 -0.014 0.000 1.208 177 P CA 0.685 63.780 63.100 -0.009 0.000 0.777 177 P CB 0.310 32.006 31.700 -0.007 0.000 0.875 178 G N 1.568 110.360 108.800 -0.014 0.000 2.554 178 G HA2 0.444 4.404 3.960 0.000 0.000 0.238 178 G HA3 0.444 4.404 3.960 0.000 0.000 0.238 178 G C -0.545 174.344 174.900 -0.018 0.000 1.259 178 G CA -0.208 44.881 45.100 -0.018 0.000 0.843 178 G HN 0.614 nan 8.290 nan 0.000 0.582 179 L N -1.369 119.841 121.223 -0.022 0.000 2.491 179 L HA 0.649 4.989 4.340 0.000 0.000 0.254 179 L C -1.072 175.791 176.870 -0.012 0.000 1.048 179 L CA -1.353 53.475 54.840 -0.021 0.000 0.855 179 L CB 2.296 44.333 42.059 -0.037 0.000 1.466 179 L HN 0.325 nan 8.230 nan 0.000 0.409 180 D N 1.457 121.855 120.400 -0.004 0.000 2.374 180 D HA 0.223 4.863 4.640 0.000 0.000 0.240 180 D C 1.156 177.473 176.300 0.027 0.000 1.229 180 D CA -0.249 53.764 54.000 0.022 0.000 0.895 180 D CB 0.791 41.603 40.800 0.020 0.000 1.046 180 D HN 0.549 nan 8.370 nan 0.000 0.498 181 I N 2.612 123.225 120.570 0.071 0.000 2.286 181 I HA -0.257 3.913 4.170 0.000 0.000 0.248 181 I C 2.306 178.523 176.117 0.166 0.000 1.115 181 I CA 0.923 62.288 61.300 0.109 0.000 1.392 181 I CB -1.408 36.675 38.000 0.138 0.000 1.065 181 I HN 0.412 nan 8.210 nan 0.000 0.418 182 S N 1.482 117.306 115.700 0.207 0.000 2.447 182 S HA -0.027 4.443 4.470 0.000 0.000 0.233 182 S C 2.100 176.691 174.600 -0.014 0.000 1.006 182 S CA 0.774 59.007 58.200 0.056 0.000 0.957 182 S CB -0.486 62.703 63.200 -0.017 0.000 0.773 182 S HN 0.403 nan 8.310 nan 0.000 0.507 183 A N 1.324 124.141 122.820 -0.005 0.000 2.172 183 A HA 0.318 4.638 4.320 0.000 0.000 0.216 183 A C 1.995 179.558 177.584 -0.034 0.000 1.154 183 A CA 0.642 52.666 52.037 -0.023 0.000 0.701 183 A CB -0.637 18.352 19.000 -0.018 0.000 0.789 183 A HN 0.586 nan 8.150 nan 0.000 0.465 184 L N -0.649 120.529 121.223 -0.075 0.000 2.554 184 L HA 0.186 4.526 4.340 0.000 0.000 0.226 184 L C 0.251 177.153 176.870 0.053 0.000 1.137 184 L CA -0.053 54.718 54.840 -0.115 0.000 0.863 184 L CB -0.271 41.603 42.059 -0.309 0.000 0.985 184 L HN 0.277 nan 8.230 nan 0.000 0.451 185 L N -1.042 120.146 121.223 -0.058 0.000 2.358 185 L HA 0.463 4.803 4.340 0.000 0.000 0.268 185 L C -2.072 174.625 176.870 -0.288 0.000 1.032 185 L CA -2.165 52.540 54.840 -0.226 0.000 0.805 185 L CB 0.534 42.389 42.059 -0.341 0.000 1.253 185 L HN -0.251 nan 8.230 nan 0.000 0.452 186 P HA 0.003 nan 4.420 nan 0.000 0.271 186 P C 0.299 177.445 177.300 -0.258 0.000 1.238 186 P CA -0.191 62.700 63.100 -0.348 0.000 0.794 186 P CB 0.528 31.971 31.700 -0.429 0.000 0.959 187 S N -1.983 113.636 115.700 -0.136 0.000 2.414 187 S HA -0.027 4.443 4.470 0.000 0.000 0.227 187 S C 0.764 175.332 174.600 -0.054 0.000 1.022 187 S CA 0.710 58.860 58.200 -0.084 0.000 0.958 187 S CB -0.376 62.794 63.200 -0.050 0.000 0.797 187 S HN 0.458 nan 8.310 nan 0.000 0.493 188 D N 0.755 121.136 120.400 -0.031 0.000 2.487 188 D HA 0.330 4.970 4.640 0.000 0.000 0.262 188 D C 1.041 177.423 176.300 0.137 0.000 1.130 188 D CA 0.927 54.942 54.000 0.024 0.000 1.038 188 D CB 1.785 42.582 40.800 -0.004 0.000 1.142 188 D HN 0.260 nan 8.370 nan 0.000 0.575 189 S N -0.321 115.499 115.700 0.200 0.000 2.647 189 S HA -0.351 4.119 4.470 0.000 0.000 0.292 189 S C 0.424 175.070 174.600 0.076 0.000 1.347 189 S CA 1.401 59.701 58.200 0.167 0.000 1.301 189 S CB -1.264 61.983 63.200 0.078 0.000 1.620 189 S HN 0.620 nan 8.310 nan 0.000 0.774 190 R N 1.293 121.832 120.500 0.065 0.000 2.275 190 R HA 0.652 4.992 4.340 0.000 0.000 0.326 190 R C -0.601 175.713 176.300 0.022 0.000 0.973 190 R CA -0.383 55.632 56.100 -0.141 0.000 0.854 190 R CB 0.846 30.863 30.300 -0.472 0.000 1.156 190 R HN 0.656 nan 8.270 nan 0.000 0.487 191 Y N -0.049 120.266 120.300 0.025 0.000 2.689 191 Y HA 0.560 5.110 4.550 0.000 0.000 0.333 191 Y C -1.548 174.251 175.900 -0.168 0.000 1.208 191 Y CA -1.805 56.231 58.100 -0.107 0.000 1.055 191 Y CB 0.884 39.212 38.460 -0.220 0.000 1.304 191 Y HN 0.151 nan 8.280 nan 0.000 0.455 192 F N 1.248 121.415 119.950 0.361 0.000 2.470 192 F HA 0.680 5.207 4.527 -0.000 0.000 0.329 192 F C -0.048 175.938 175.800 0.310 0.000 1.072 192 F CA -0.676 57.473 58.000 0.249 0.000 0.989 192 F CB 2.174 41.301 39.000 0.212 0.000 1.193 192 F HN 0.593 nan 8.300 nan 0.000 0.481 193 Q N 2.329 122.409 119.800 0.467 0.000 2.309 193 Q HA 0.476 4.816 4.340 0.000 0.000 0.273 193 Q C -1.922 174.301 176.000 0.373 0.000 1.040 193 Q CA -0.807 55.204 55.803 0.346 0.000 0.834 193 Q CB 2.924 31.826 28.738 0.272 0.000 1.345 193 Q HN 0.698 nan 8.270 nan 0.000 0.414 194 Y N -0.639 119.760 120.300 0.165 0.000 2.713 194 Y HA 0.559 5.109 4.550 0.000 0.000 0.335 194 Y C -1.815 174.187 175.900 0.171 0.000 1.222 194 Y CA -1.117 57.068 58.100 0.142 0.000 1.061 194 Y CB 1.347 39.888 38.460 0.136 0.000 1.314 194 Y HN 0.583 nan 8.280 nan 0.000 0.453 195 E N 0.944 121.207 120.200 0.104 0.000 2.166 195 E HA 0.668 5.018 4.350 0.000 0.000 0.275 195 E C -0.478 176.224 176.600 0.169 0.000 0.941 195 E CA -0.426 55.987 56.400 0.021 0.000 0.784 195 E CB 1.468 31.185 29.700 0.028 0.000 1.115 195 E HN 1.005 nan 8.360 nan 0.000 0.399 196 G N 2.141 111.050 108.800 0.181 0.000 3.111 196 G HA2 0.433 4.393 3.960 0.000 0.000 0.158 196 G HA3 0.433 4.393 3.960 0.000 0.000 0.158 196 G C -0.852 174.233 174.900 0.310 0.000 1.161 196 G CA 0.083 45.386 45.100 0.339 0.000 1.025 196 G HN 0.656 nan 8.290 nan 0.000 0.619 197 S N -1.375 114.558 115.700 0.388 0.000 2.732 197 S HA 0.742 5.212 4.470 0.000 0.000 0.293 197 S C -0.593 174.255 174.600 0.415 0.000 1.159 197 S CA -0.745 57.631 58.200 0.293 0.000 0.847 197 S CB 1.052 64.362 63.200 0.185 0.000 1.169 197 S HN 0.587 nan 8.310 nan 0.000 0.501 198 L N 1.458 122.817 121.223 0.226 0.000 2.439 198 L HA 0.296 4.636 4.340 0.000 0.000 0.269 198 L C 1.728 178.722 176.870 0.207 0.000 1.179 198 L CA -0.034 54.944 54.840 0.231 0.000 0.828 198 L CB 0.836 42.923 42.059 0.048 0.000 1.106 198 L HN 1.090 nan 8.230 nan 0.000 0.467 199 T N -3.405 111.307 114.554 0.264 0.000 3.129 199 T HA 0.062 4.412 4.350 0.000 0.000 0.251 199 T C 0.499 175.261 174.700 0.104 0.000 1.117 199 T CA 0.182 62.394 62.100 0.186 0.000 1.034 199 T CB -0.399 68.578 68.868 0.182 0.000 0.968 199 T HN 0.748 nan 8.240 nan 0.000 0.526 200 T N -1.512 112.919 114.554 -0.205 0.000 2.896 200 T HA 0.622 4.972 4.350 0.000 0.000 0.297 200 T C -3.453 170.601 174.700 -1.076 0.000 1.108 200 T CA -2.309 59.216 62.100 -0.959 0.000 1.004 200 T CB 1.756 70.075 68.868 -0.915 0.000 1.159 200 T HN -0.239 nan 8.240 nan 0.000 0.499 201 P HA 0.117 nan 4.420 nan 0.000 0.266 201 P C -1.581 175.310 177.300 -0.682 0.000 1.186 201 P CA -0.966 61.460 63.100 -1.123 0.000 0.767 201 P CB 0.092 30.940 31.700 -1.419 0.000 0.820 202 P HA -0.033 nan 4.420 nan 0.000 0.242 202 P C -0.409 176.761 177.300 -0.217 0.000 1.197 202 P CA 0.273 63.207 63.100 -0.277 0.000 0.765 202 P CB -0.515 31.089 31.700 -0.161 0.000 0.936 203 c N -1.277 117.185 118.600 -0.229 0.000 4.356 203 c HA -0.099 4.471 4.570 0.000 0.000 0.296 203 c C 1.282 175.355 174.090 -0.028 0.000 1.424 203 c CA -0.234 56.034 56.329 -0.101 0.000 2.000 203 c CB -3.316 39.154 42.510 -0.067 0.000 1.262 203 c HN 0.575 nan 8.230 nan 0.000 0.789 204 A N 0.030 122.825 122.820 -0.041 0.000 2.540 204 A HA 0.368 4.688 4.320 0.000 0.000 0.239 204 A C 0.538 178.137 177.584 0.025 0.000 1.061 204 A CA 0.678 52.704 52.037 -0.018 0.000 0.758 204 A CB 0.339 19.311 19.000 -0.046 0.000 0.991 204 A HN 0.740 nan 8.150 nan 0.000 0.502 205 Q N 0.096 119.922 119.800 0.044 0.000 2.222 205 Q HA 0.506 4.846 4.340 0.000 0.000 0.211 205 Q C 1.179 177.203 176.000 0.040 0.000 1.013 205 Q CA 0.379 56.231 55.803 0.081 0.000 0.993 205 Q CB 0.700 29.512 28.738 0.124 0.000 1.151 205 Q HN 1.611 nan 8.270 nan 0.000 0.544 206 G N -0.798 108.030 108.800 0.047 0.000 2.157 206 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 206 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 206 G C -0.192 174.691 174.900 -0.030 0.000 0.979 206 G CA 0.035 45.139 45.100 0.006 0.000 0.650 206 G HN 0.356 nan 8.290 nan 0.000 0.529 207 V N 1.810 121.705 119.914 -0.031 0.000 2.498 207 V HA 0.442 4.562 4.120 0.000 0.000 0.279 207 V C 1.046 177.007 176.094 -0.223 0.000 1.048 207 V CA -0.352 61.854 62.300 -0.156 0.000 0.967 207 V CB 1.477 33.187 31.823 -0.188 0.000 0.988 207 V HN 0.303 nan 8.190 nan 0.000 0.473 208 I N 4.651 125.030 120.570 -0.318 0.000 2.312 208 I HA 0.232 4.402 4.170 0.000 0.000 0.291 208 I C -0.530 175.282 176.117 -0.508 0.000 1.031 208 I CA 0.010 61.120 61.300 -0.316 0.000 1.293 208 I CB 0.681 38.528 38.000 -0.255 0.000 1.403 208 I HN 0.593 nan 8.210 nan 0.000 0.484 209 W N 5.080 126.101 121.300 -0.464 0.000 2.390 209 W HA 0.403 5.063 4.660 0.000 0.000 0.312 209 W C -0.045 176.269 176.519 -0.343 0.000 1.123 209 W CA -0.310 56.756 57.345 -0.465 0.000 1.202 209 W CB 1.730 30.772 29.460 -0.696 0.000 1.251 209 W HN 0.259 nan 8.180 nan 0.000 0.511 210 T N 3.203 117.688 114.554 -0.115 0.000 2.864 210 T HA 0.409 4.759 4.350 0.000 0.000 0.299 210 T C -0.911 173.673 174.700 -0.193 0.000 1.011 210 T CA -0.591 61.386 62.100 -0.205 0.000 0.975 210 T CB 0.820 69.364 68.868 -0.540 0.000 0.962 210 T HN 0.043 nan 8.240 nan 0.000 0.448 211 V N 4.744 124.642 119.914 -0.027 0.000 2.357 211 V HA 0.427 4.547 4.120 0.000 0.000 0.284 211 V C -0.119 176.011 176.094 0.061 0.000 1.018 211 V CA -1.007 61.274 62.300 -0.033 0.000 0.841 211 V CB 0.253 32.080 31.823 0.007 0.000 0.991 211 V HN 0.799 nan 8.190 nan 0.000 0.437 212 F N 3.093 123.060 119.950 0.029 0.000 2.602 212 F HA 0.041 4.568 4.527 0.000 0.000 0.367 212 F C 1.788 177.656 175.800 0.113 0.000 1.126 212 F CA 0.629 58.668 58.000 0.065 0.000 1.321 212 F CB 0.315 39.312 39.000 -0.006 0.000 1.094 212 F HN 0.586 nan 8.300 nan 0.000 0.594 213 N N 1.404 120.252 118.700 0.247 0.000 2.300 213 N HA -0.097 4.643 4.740 0.000 0.000 0.179 213 N C 0.073 175.675 175.510 0.153 0.000 1.016 213 N CA 0.417 53.561 53.050 0.157 0.000 0.876 213 N CB 0.233 38.579 38.487 -0.235 0.000 0.979 213 N HN 0.667 nan 8.380 nan 0.000 0.432 214 Q N 0.622 120.491 119.800 0.114 0.000 2.227 214 Q HA 0.180 4.520 4.340 0.000 0.000 0.245 214 Q C -0.100 175.946 176.000 0.078 0.000 0.926 214 Q CA -0.366 55.476 55.803 0.065 0.000 0.895 214 Q CB 1.790 30.530 28.738 0.002 0.000 1.230 214 Q HN 0.232 nan 8.270 nan 0.000 0.450 215 T N -2.602 111.988 114.554 0.062 0.000 2.919 215 T HA 0.718 5.068 4.350 0.000 0.000 0.282 215 T C -0.105 174.600 174.700 0.009 0.000 1.020 215 T CA -0.818 61.314 62.100 0.053 0.000 0.994 215 T CB 1.173 70.096 68.868 0.091 0.000 1.180 215 T HN 0.452 nan 8.240 nan 0.000 0.566 216 V N -1.373 118.542 119.914 0.002 0.000 2.815 216 V HA 0.768 4.888 4.120 0.000 0.000 0.314 216 V C -0.601 175.474 176.094 -0.033 0.000 1.064 216 V CA -1.289 61.002 62.300 -0.016 0.000 0.952 216 V CB 1.466 33.288 31.823 -0.003 0.000 1.020 216 V HN 1.012 nan 8.190 nan 0.000 0.439 217 M N 3.589 123.170 119.600 -0.032 0.000 2.436 217 M HA 0.678 5.158 4.480 0.000 0.000 0.331 217 M C -1.429 174.825 176.300 -0.076 0.000 1.135 217 M CA -0.558 54.721 55.300 -0.036 0.000 0.987 217 M CB 1.907 34.506 32.600 -0.002 0.000 1.687 217 M HN 0.552 nan 8.290 nan 0.000 0.445 218 L N 1.017 122.189 121.223 -0.085 0.000 2.354 218 L HA 0.561 4.901 4.340 0.000 0.000 0.264 218 L C 0.077 176.925 176.870 -0.036 0.000 1.008 218 L CA -0.333 54.453 54.840 -0.090 0.000 0.819 218 L CB 2.386 44.345 42.059 -0.165 0.000 1.339 218 L HN 0.811 nan 8.230 nan 0.000 0.420 219 S N 0.505 116.194 115.700 -0.019 0.000 2.600 219 S HA 0.458 4.928 4.470 0.000 0.000 0.265 219 S C 1.226 175.825 174.600 -0.001 0.000 1.325 219 S CA 0.013 58.209 58.200 -0.005 0.000 1.002 219 S CB 1.050 64.250 63.200 -0.000 0.000 0.921 219 S HN 0.771 nan 8.310 nan 0.000 0.554 220 A N 1.321 124.144 122.820 0.005 0.000 1.940 220 A HA -0.124 4.196 4.320 0.000 0.000 0.219 220 A C 2.164 179.764 177.584 0.028 0.000 1.176 220 A CA 1.850 53.896 52.037 0.015 0.000 0.631 220 A CB -0.945 18.060 19.000 0.008 0.000 0.814 220 A HN 0.962 nan 8.150 nan 0.000 0.446 221 K N -0.493 119.914 120.400 0.011 0.000 2.057 221 K HA -0.206 4.114 4.320 0.000 0.000 0.207 221 K C 2.194 178.819 176.600 0.042 0.000 1.049 221 K CA 1.695 57.992 56.287 0.015 0.000 0.931 221 K CB -0.209 32.288 32.500 -0.006 0.000 0.714 221 K HN 0.646 nan 8.250 nan 0.000 0.440 222 Q N 0.337 120.145 119.800 0.015 0.000 2.079 222 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 222 Q C 2.231 178.212 176.000 -0.032 0.000 0.974 222 Q CA 1.307 57.107 55.803 -0.005 0.000 0.840 222 Q CB -0.020 28.711 28.738 -0.012 0.000 0.898 222 Q HN 0.341 nan 8.270 nan 0.000 0.430 223 L N 0.013 121.224 121.223 -0.020 0.000 2.141 223 L HA -0.205 4.135 4.340 0.000 0.000 0.209 223 L C 2.651 179.496 176.870 -0.042 0.000 1.094 223 L CA 0.999 55.816 54.840 -0.038 0.000 0.763 223 L CB -0.587 41.472 42.059 -0.000 0.000 0.908 223 L HN 0.410 nan 8.230 nan 0.000 0.437 224 H N -0.132 118.896 119.070 -0.071 0.000 2.395 224 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 224 H C 1.984 177.247 175.328 -0.108 0.000 1.070 224 H CA 1.862 57.868 56.048 -0.070 0.000 1.356 224 H CB 0.239 29.976 29.762 -0.042 0.000 1.401 224 H HN 0.195 nan 8.280 nan 0.000 0.524 225 T N 2.028 116.574 114.554 -0.012 0.000 2.746 225 T HA -0.145 4.205 4.350 0.000 0.000 0.267 225 T C 1.863 176.407 174.700 -0.260 0.000 1.039 225 T CA 0.972 63.021 62.100 -0.086 0.000 1.142 225 T CB -0.464 68.387 68.868 -0.029 0.000 0.866 225 T HN 0.165 nan 8.240 nan 0.000 0.444 226 L N 2.308 123.337 121.223 -0.323 0.000 2.784 226 L HA 0.056 4.396 4.340 0.000 0.000 0.247 226 L C 0.900 177.211 176.870 -0.932 0.000 1.162 226 L CA 0.602 55.080 54.840 -0.603 0.000 0.881 226 L CB -1.388 40.343 42.059 -0.546 0.000 1.032 226 L HN 0.111 nan 8.230 nan 0.000 0.446 227 D N -1.268 118.881 120.400 -0.419 0.000 3.529 227 D HA -0.267 4.373 4.640 0.000 0.000 0.186 227 D C 1.213 177.313 176.300 -0.333 0.000 1.231 227 D CA 1.557 55.309 54.000 -0.412 0.000 0.868 227 D CB 0.116 40.532 40.800 -0.640 0.000 0.926 227 D HN 0.542 nan 8.370 nan 0.000 0.440 228 T N -1.762 112.610 114.554 -0.303 0.000 3.026 228 T HA 0.207 4.557 4.350 0.000 0.000 0.245 228 T C 0.856 175.425 174.700 -0.220 0.000 1.004 228 T CA -0.252 61.728 62.100 -0.200 0.000 1.069 228 T CB 0.444 69.232 68.868 -0.134 0.000 1.005 228 T HN 0.033 nan 8.240 nan 0.000 0.472 229 L N 1.004 122.090 121.223 -0.228 0.000 2.375 229 L HA 0.459 4.799 4.340 0.000 0.000 0.271 229 L C -0.918 175.759 176.870 -0.321 0.000 1.107 229 L CA -0.900 53.869 54.840 -0.120 0.000 0.806 229 L CB 0.838 42.936 42.059 0.065 0.000 1.146 229 L HN 0.264 nan 8.230 nan 0.000 0.447 230 W N 0.591 121.935 121.300 0.074 0.000 2.551 230 W HA 0.634 5.294 4.660 -0.000 0.000 0.330 230 W C 0.565 177.113 176.519 0.049 0.000 1.063 230 W CA -0.272 57.108 57.345 0.059 0.000 1.222 230 W CB 1.646 31.125 29.460 0.032 0.000 1.349 230 W HN 0.511 nan 8.180 nan 0.000 0.536 231 G N 1.731 110.673 108.800 0.236 0.000 2.736 231 G HA2 0.650 4.610 3.960 0.000 0.000 0.229 231 G HA3 0.650 4.610 3.960 0.000 0.000 0.229 231 G C -2.575 172.386 174.900 0.100 0.000 1.380 231 G CA -1.350 43.823 45.100 0.122 0.000 1.040 231 G HN 0.144 nan 8.290 nan 0.000 0.568 238 D N 0.159 120.611 120.400 0.086 0.000 2.469 238 D HA 0.257 4.897 4.640 0.000 0.000 0.215 238 D C 1.145 177.597 176.300 0.254 0.000 1.154 238 D CA 0.741 54.799 54.000 0.097 0.000 0.832 238 D CB 0.229 41.049 40.800 0.033 0.000 1.008 238 D HN 0.560 nan 8.370 nan 0.000 0.506 239 S N -0.316 115.537 115.700 0.255 0.000 2.617 239 S HA 0.384 4.854 4.470 0.000 0.000 0.269 239 S C 0.457 175.259 174.600 0.337 0.000 1.292 239 S CA -0.935 57.433 58.200 0.279 0.000 1.010 239 S CB 1.436 64.729 63.200 0.155 0.000 0.944 239 S HN 0.074 nan 8.310 nan 0.000 0.536 240 R N 0.462 121.028 120.500 0.111 0.000 2.594 240 R HA 0.240 4.580 4.340 0.000 0.000 0.272 240 R C -0.278 175.973 176.300 -0.081 0.000 1.074 240 R CA -0.368 55.565 56.100 -0.278 0.000 1.105 240 R CB 0.276 30.328 30.300 -0.414 0.000 1.008 240 R HN 0.634 nan 8.270 nan 0.000 0.472 241 L N 4.394 125.573 121.223 -0.073 0.000 2.401 241 L HA 0.091 4.431 4.340 0.000 0.000 0.283 241 L C -0.514 176.462 176.870 0.176 0.000 1.151 241 L CA 0.477 55.363 54.840 0.078 0.000 0.942 241 L CB -0.155 42.017 42.059 0.189 0.000 1.283 241 L HN 0.604 nan 8.230 nan 0.000 0.442 242 Q N 3.447 123.260 119.800 0.021 0.000 2.553 242 Q HA 0.418 4.758 4.340 0.000 0.000 0.293 242 Q C -0.104 175.791 176.000 -0.175 0.000 1.038 242 Q CA -1.091 54.728 55.803 0.027 0.000 0.777 242 Q CB 2.441 31.224 28.738 0.075 0.000 1.487 242 Q HN 0.477 nan 8.270 nan 0.000 0.426 243 L N 1.298 122.446 121.223 -0.125 0.000 3.742 243 L HA -0.255 4.085 4.340 0.000 0.000 0.431 243 L C -0.133 176.404 176.870 -0.556 0.000 1.220 243 L CA 0.162 54.913 54.840 -0.148 0.000 0.863 243 L CB -1.709 40.250 42.059 -0.167 0.000 1.751 243 L HN 0.674 nan 8.230 nan 0.000 0.922 244 N N 1.382 119.692 118.700 -0.651 0.000 3.245 244 N HA 0.340 5.080 4.740 0.000 0.000 0.296 244 N C -0.468 174.582 175.510 -0.766 0.000 1.254 244 N CA -0.201 52.181 53.050 -1.114 0.000 1.190 244 N CB -0.082 37.918 38.487 -0.812 0.000 1.460 244 N HN 0.462 nan 8.380 nan 0.000 0.538 245 F N -1.813 117.702 119.950 -0.724 0.000 2.626 245 F HA 0.603 5.130 4.527 -0.000 0.000 0.311 245 F C -0.320 175.458 175.800 -0.036 0.000 1.088 245 F CA -1.516 56.352 58.000 -0.220 0.000 0.949 245 F CB 1.459 40.378 39.000 -0.135 0.000 1.322 245 F HN -0.045 nan 8.300 nan 0.000 0.461 246 R N 1.998 122.665 120.500 0.278 0.000 2.486 246 R HA 0.795 5.135 4.340 0.000 0.000 0.286 246 R C -0.223 176.165 176.300 0.146 0.000 0.999 246 R CA -0.569 55.620 56.100 0.148 0.000 0.993 246 R CB 1.500 31.907 30.300 0.178 0.000 1.084 246 R HN 1.106 nan 8.270 nan 0.000 0.487 247 A N 2.213 125.041 122.820 0.014 0.000 2.448 247 A HA 0.144 4.464 4.320 0.000 0.000 0.239 247 A C -0.149 177.433 177.584 -0.003 0.000 1.080 247 A CA -0.018 52.042 52.037 0.039 0.000 0.779 247 A CB 0.118 19.093 19.000 -0.042 0.000 1.026 247 A HN 0.799 nan 8.150 nan 0.000 0.499 248 T N 2.804 117.350 114.554 -0.013 0.000 2.934 248 T HA 0.247 4.597 4.350 0.000 0.000 0.306 248 T C 0.012 174.673 174.700 -0.065 0.000 1.042 248 T CA 0.215 62.280 62.100 -0.058 0.000 1.145 248 T CB 0.172 69.007 68.868 -0.056 0.000 0.982 248 T HN 0.576 nan 8.240 nan 0.000 0.544 249 Q N 2.939 122.692 119.800 -0.078 0.000 2.309 249 Q HA 0.378 4.718 4.340 0.000 0.000 0.264 249 Q C -2.333 173.630 176.000 -0.061 0.000 1.008 249 Q CA -2.499 53.267 55.803 -0.061 0.000 0.853 249 Q CB 1.425 30.137 28.738 -0.043 0.000 1.314 249 Q HN 0.440 nan 8.270 nan 0.000 0.448 250 P HA 0.098 nan 4.420 nan 0.000 0.271 250 P C 0.548 177.835 177.300 -0.022 0.000 1.216 250 P CA -0.104 62.968 63.100 -0.047 0.000 0.776 250 P CB 1.055 32.726 31.700 -0.049 0.000 0.881 251 L N 1.504 122.716 121.223 -0.018 0.000 2.131 251 L HA -0.152 4.188 4.340 0.000 0.000 0.210 251 L C 0.660 177.602 176.870 0.120 0.000 1.092 251 L CA 0.918 55.775 54.840 0.027 0.000 0.759 251 L CB -0.762 41.289 42.059 -0.013 0.000 0.903 251 L HN 0.486 nan 8.230 nan 0.000 0.435 252 N N 0.342 119.081 118.700 0.064 0.000 2.727 252 N HA -0.221 4.519 4.740 0.000 0.000 0.249 252 N C 0.876 176.506 175.510 0.199 0.000 1.048 252 N CA 1.004 54.101 53.050 0.078 0.000 0.714 252 N CB -1.300 37.159 38.487 -0.046 0.000 0.959 252 N HN 0.645 nan 8.380 nan 0.000 0.544 253 G N -1.384 107.500 108.800 0.139 0.000 2.259 253 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 253 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 253 G C 0.196 175.161 174.900 0.108 0.000 1.001 253 G CA 0.187 45.365 45.100 0.130 0.000 0.627 253 G HN 0.501 nan 8.290 nan 0.000 0.501 254 R N 0.189 120.773 120.500 0.139 0.000 2.590 254 R HA 0.451 4.791 4.340 0.000 0.000 0.274 254 R C -0.169 176.165 176.300 0.056 0.000 1.061 254 R CA 0.151 56.305 56.100 0.090 0.000 1.081 254 R CB 1.158 31.544 30.300 0.145 0.000 0.984 254 R HN 0.100 nan 8.270 nan 0.000 0.448 255 V N 5.412 125.357 119.914 0.052 0.000 2.384 255 V HA 0.281 4.401 4.120 0.000 0.000 0.287 255 V C 0.356 176.492 176.094 0.069 0.000 1.020 255 V CA -0.642 61.683 62.300 0.041 0.000 0.850 255 V CB 1.475 33.318 31.823 0.033 0.000 0.987 255 V HN 0.594 nan 8.190 nan 0.000 0.436 256 I N 4.315 124.915 120.570 0.050 0.000 2.529 256 I HA 0.236 4.406 4.170 0.000 0.000 0.284 256 I C 0.624 176.823 176.117 0.136 0.000 1.082 256 I CA 0.074 61.438 61.300 0.106 0.000 1.406 256 I CB 0.653 38.660 38.000 0.012 0.000 1.405 256 I HN 0.636 nan 8.210 nan 0.000 0.548 257 E N 4.365 124.675 120.200 0.183 0.000 2.222 257 E HA 0.691 5.041 4.350 0.000 0.000 0.272 257 E C -0.766 175.928 176.600 0.156 0.000 0.982 257 E CA -0.855 55.621 56.400 0.128 0.000 0.842 257 E CB 1.956 31.705 29.700 0.081 0.000 1.144 257 E HN 0.686 nan 8.360 nan 0.000 0.397 258 A N 0.832 123.662 122.820 0.016 0.000 2.355 258 A HA 0.322 4.642 4.320 0.000 0.000 0.317 258 A C 0.400 177.836 177.584 -0.248 0.000 1.094 258 A CA -0.670 51.224 52.037 -0.238 0.000 0.764 258 A CB 1.222 19.920 19.000 -0.503 0.000 1.230 258 A HN 0.626 nan 8.150 nan 0.000 0.448 259 S N 0.575 116.046 115.700 -0.382 0.000 2.603 259 S HA 0.331 4.801 4.470 0.000 0.000 0.220 259 S C 0.038 174.720 174.600 0.137 0.000 0.967 259 S CA 0.188 58.226 58.200 -0.269 0.000 0.920 259 S CB -0.887 61.793 63.200 -0.866 0.000 0.773 259 S HN 1.174 nan 8.310 nan 0.000 0.529 260 F N -0.515 119.425 119.950 -0.017 0.000 2.588 260 F HA 0.862 5.389 4.527 0.000 0.000 0.310 260 F C -3.010 172.516 175.800 -0.457 0.000 1.082 260 F CA -3.053 54.862 58.000 -0.142 0.000 0.929 260 F CB 0.215 39.094 39.000 -0.201 0.000 1.254 260 F HN -0.244 nan 8.300 nan 0.000 0.455 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 62.454 63.100 -1.077 0.000 0.800 261 P CB 0.000 31.108 31.700 -0.987 0.000 0.726