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 3flg_1_A DATA FIRST_RESID 12 DATA SEQUENCE EYQDGKEFGI GDLVWGKIKG FSWWPAMVVS WKATSKRQAM SGMRWVQWFG DATA SEQUENCE DGKFSEVSAD KLVALGLFSQ HFNLATFNKL VSYRKAMYHA LEKARVRAGK DATA SEQUENCE TFPSSPGDSL EDQLKPMLEW AHGGFKPTGI EGLKP 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.530 176.600 -0.117 0.000 1.382 12 E CA 0.000 56.293 56.400 -0.178 0.000 0.976 12 E CB 0.000 29.490 29.700 -0.351 0.000 0.812 13 Y N -2.208 118.146 120.300 0.089 0.000 3.380 13 Y HA -0.150 4.374 4.550 -0.044 0.000 0.211 13 Y C 0.237 176.170 175.900 0.055 0.000 1.394 13 Y CA 1.349 59.495 58.100 0.076 0.000 1.479 13 Y CB -2.553 35.965 38.460 0.096 0.000 1.483 13 Y HN 0.837 nan 8.280 nan 0.000 0.566 14 Q N -0.570 119.330 119.800 0.166 0.000 2.715 14 Q HA 0.593 4.907 4.340 -0.042 0.000 0.399 14 Q C 0.676 176.723 176.000 0.080 0.000 1.017 14 Q CA 0.583 56.446 55.803 0.101 0.000 1.077 14 Q CB -0.363 28.415 28.738 0.066 0.000 1.350 14 Q HN 0.747 nan 8.270 nan 0.000 0.421 15 D N -1.121 119.334 120.400 0.092 0.000 2.395 15 D HA 0.435 5.049 4.640 -0.042 0.000 0.213 15 D C 1.437 177.763 176.300 0.044 0.000 1.110 15 D CA 0.725 54.763 54.000 0.063 0.000 0.835 15 D CB 0.118 40.960 40.800 0.070 0.000 0.965 15 D HN 1.521 nan 8.370 nan 0.000 0.505 16 G N -1.597 107.228 108.800 0.042 0.000 2.194 16 G HA2 0.230 4.164 3.960 -0.042 0.000 0.236 16 G HA3 0.230 4.164 3.960 -0.042 0.000 0.236 16 G C 0.852 175.759 174.900 0.012 0.000 0.987 16 G CA 0.997 46.111 45.100 0.024 0.000 0.635 16 G HN 1.303 nan 8.290 nan 0.000 0.520 17 K N 0.634 121.046 120.400 0.019 0.000 2.177 17 K HA 0.834 5.129 4.320 -0.042 0.000 0.238 17 K C 0.393 176.972 176.600 -0.035 0.000 1.015 17 K CA 0.262 56.550 56.287 0.000 0.000 0.922 17 K CB 0.433 32.947 32.500 0.024 0.000 1.127 17 K HN 0.548 nan 8.250 nan 0.000 0.469 18 E N -0.440 119.695 120.200 -0.109 0.000 2.408 18 E HA 0.456 4.780 4.350 -0.042 0.000 0.259 18 E C -1.097 175.377 176.600 -0.210 0.000 1.110 18 E CA 0.126 56.322 56.400 -0.342 0.000 0.929 18 E CB -0.055 29.214 29.700 -0.718 0.000 0.971 18 E HN 0.450 nan 8.360 nan 0.000 0.438 19 F N -1.461 118.478 119.950 -0.018 0.000 2.145 19 F HA -0.079 4.421 4.527 -0.044 0.000 0.512 19 F C 0.223 176.006 175.800 -0.028 0.000 1.281 19 F CA 0.740 58.719 58.000 -0.035 0.000 1.641 19 F CB -1.413 37.544 39.000 -0.072 0.000 2.656 19 F HN 0.592 nan 8.300 nan 0.000 0.720 20 G N 1.559 110.490 108.800 0.219 0.000 3.015 20 G HA2 0.754 4.689 3.960 -0.042 0.000 0.281 20 G HA3 0.754 4.689 3.960 -0.042 0.000 0.281 20 G C -0.688 174.346 174.900 0.224 0.000 1.386 20 G CA -1.252 43.986 45.100 0.231 0.000 0.959 20 G HN 0.768 nan 8.290 nan 0.000 0.522 21 I N 1.230 121.965 120.570 0.274 0.000 2.821 21 I HA 0.213 4.358 4.170 -0.042 0.000 0.294 21 I C 1.567 177.762 176.117 0.130 0.000 1.210 21 I CA 2.053 63.480 61.300 0.212 0.000 1.430 21 I CB 0.466 38.572 38.000 0.177 0.000 1.356 21 I HN 1.044 nan 8.210 nan 0.000 0.563 22 G N 3.952 112.813 108.800 0.102 0.000 2.213 22 G HA2 -0.216 3.718 3.960 -0.042 0.000 0.236 22 G HA3 -0.216 3.718 3.960 -0.042 0.000 0.236 22 G C 0.001 174.946 174.900 0.076 0.000 0.991 22 G CA -0.427 44.718 45.100 0.076 0.000 0.629 22 G HN 0.588 nan 8.290 nan 0.000 0.517 23 D N 0.937 121.390 120.400 0.088 0.000 2.424 23 D HA 0.433 5.048 4.640 -0.042 0.000 0.244 23 D C 1.063 177.388 176.300 0.043 0.000 1.134 23 D CA 0.173 54.230 54.000 0.096 0.000 0.881 23 D CB 0.739 41.659 40.800 0.200 0.000 1.191 23 D HN 0.340 nan 8.370 nan 0.000 0.445 24 L N 2.384 123.629 121.223 0.037 0.000 2.292 24 L HA 0.443 4.758 4.340 -0.042 0.000 0.284 24 L C 0.280 177.110 176.870 -0.067 0.000 1.065 24 L CA -0.718 54.135 54.840 0.022 0.000 0.806 24 L CB 0.903 42.951 42.059 -0.019 0.000 1.175 24 L HN 0.162 nan 8.230 nan 0.000 0.431 25 V N -0.743 119.101 119.914 -0.117 0.000 3.130 25 V HA 0.578 4.672 4.120 -0.042 0.000 0.310 25 V C -1.489 174.549 176.094 -0.093 0.000 1.158 25 V CA -1.032 61.158 62.300 -0.182 0.000 1.029 25 V CB 1.950 33.532 31.823 -0.402 0.000 1.057 25 V HN 0.687 nan 8.190 nan 0.000 0.436 26 W N 0.417 121.747 121.300 0.051 0.000 2.469 26 W HA 0.825 5.463 4.660 -0.037 0.000 0.320 26 W C 0.504 177.301 176.519 0.463 0.000 1.086 26 W CA -0.133 57.377 57.345 0.276 0.000 1.211 26 W CB 2.182 31.697 29.460 0.092 0.000 1.298 26 W HN 1.058 nan 8.180 nan 0.000 0.525 27 G N 2.039 111.401 108.800 0.938 0.000 2.524 27 G HA2 0.602 4.537 3.960 -0.042 0.000 0.310 27 G HA3 0.602 4.537 3.960 -0.042 0.000 0.310 27 G C -1.937 173.293 174.900 0.550 0.000 1.279 27 G CA -1.048 44.498 45.100 0.744 0.000 0.974 27 G HN 0.332 nan 8.290 nan 0.000 0.484 28 K N 1.740 122.093 120.400 -0.079 0.000 2.535 28 K HA 0.395 4.689 4.320 -0.042 0.000 0.253 28 K C 0.691 177.189 176.600 -0.170 0.000 0.953 28 K CA -0.743 55.317 56.287 -0.379 0.000 0.863 28 K CB 0.930 32.682 32.500 -1.246 0.000 1.111 28 K HN 0.487 nan 8.250 nan 0.000 0.431 29 I N 0.886 121.403 120.570 -0.088 0.000 4.070 29 I HA 0.206 4.350 4.170 -0.042 0.000 0.328 29 I C -0.379 175.669 176.117 -0.115 0.000 1.298 29 I CA -0.349 60.915 61.300 -0.060 0.000 1.173 29 I CB 0.081 38.098 38.000 0.027 0.000 1.051 29 I HN 0.326 nan 8.210 nan 0.000 0.409 30 K N 0.743 121.048 120.400 -0.157 0.000 2.569 30 K HA 0.662 4.957 4.320 -0.042 0.000 0.259 30 K C -0.046 176.440 176.600 -0.191 0.000 0.932 30 K CA -0.443 55.746 56.287 -0.165 0.000 0.833 30 K CB 1.507 33.915 32.500 -0.153 0.000 1.340 30 K HN 0.158 nan 8.250 nan 0.000 0.429 31 G N 1.651 110.290 108.800 -0.269 0.000 2.552 31 G HA2 -0.321 3.614 3.960 -0.042 0.000 0.265 31 G HA3 -0.321 3.614 3.960 -0.042 0.000 0.265 31 G C -0.132 174.526 174.900 -0.404 0.000 1.234 31 G CA 0.338 45.182 45.100 -0.428 0.000 0.944 31 G HN 0.536 nan 8.290 nan 0.000 0.568 32 F N 1.558 121.480 119.950 -0.047 0.000 2.731 32 F HA 0.384 4.885 4.527 -0.043 0.000 0.298 32 F C 1.867 177.629 175.800 -0.063 0.000 1.106 32 F CA 0.552 58.520 58.000 -0.053 0.000 1.329 32 F CB 0.319 39.309 39.000 -0.017 0.000 1.100 32 F HN 0.263 nan 8.300 nan 0.000 0.592 33 S N 0.338 116.123 115.700 0.143 0.000 2.499 33 S HA 0.149 4.594 4.470 -0.042 0.000 0.275 33 S C -0.754 173.967 174.600 0.202 0.000 1.257 33 S CA -0.495 57.813 58.200 0.180 0.000 1.050 33 S CB 0.035 63.413 63.200 0.296 0.000 0.937 33 S HN 0.152 nan 8.310 nan 0.000 0.490 34 W N 2.415 123.840 121.300 0.209 0.000 2.351 34 W HA 0.507 5.141 4.660 -0.043 0.000 0.311 34 W C -0.643 176.185 176.519 0.515 0.000 1.168 34 W CA -0.340 57.218 57.345 0.355 0.000 1.200 34 W CB 0.560 30.106 29.460 0.144 0.000 1.221 34 W HN 0.606 nan 8.180 nan 0.000 0.519 35 W N 5.157 126.937 121.300 0.800 0.000 2.761 35 W HA 0.444 5.078 4.660 -0.044 0.000 0.340 35 W C -2.007 174.975 176.519 0.771 0.000 1.072 35 W CA -2.295 55.466 57.345 0.693 0.000 1.215 35 W CB 0.962 30.584 29.460 0.270 0.000 1.420 35 W HN 0.003 nan 8.180 nan 0.000 0.519 36 P HA 0.526 nan 4.420 nan 0.000 0.278 36 P C -0.945 176.719 177.300 0.607 0.000 1.238 36 P CA 0.092 63.354 63.100 0.269 0.000 0.794 36 P CB 1.913 33.563 31.700 -0.083 0.000 0.955 37 A N 2.776 125.816 122.820 0.368 0.000 2.588 37 A HA 0.774 5.069 4.320 -0.042 0.000 0.290 37 A C -1.401 176.164 177.584 -0.031 0.000 1.136 37 A CA -0.782 51.260 52.037 0.009 0.000 0.681 37 A CB 1.695 20.395 19.000 -0.500 0.000 1.282 37 A HN 0.584 nan 8.150 nan 0.000 0.421 38 M N 1.251 120.662 119.600 -0.316 0.000 2.326 38 M HA 0.561 5.015 4.480 -0.042 0.000 0.306 38 M C -1.449 174.755 176.300 -0.159 0.000 1.054 38 M CA -0.685 54.520 55.300 -0.157 0.000 0.922 38 M CB 1.718 34.209 32.600 -0.182 0.000 1.632 38 M HN 0.525 nan 8.290 nan 0.000 0.436 39 V N 5.153 125.014 119.914 -0.088 0.000 2.655 39 V HA 0.332 4.427 4.120 -0.042 0.000 0.300 39 V C -0.047 176.096 176.094 0.082 0.000 1.044 39 V CA -0.251 62.033 62.300 -0.027 0.000 1.095 39 V CB 0.692 32.498 31.823 -0.028 0.000 0.952 39 V HN 0.705 nan 8.190 nan 0.000 0.485 40 V N 1.572 121.595 119.914 0.182 0.000 3.130 40 V HA 0.724 4.819 4.120 -0.042 0.000 0.310 40 V C -0.044 176.220 176.094 0.283 0.000 1.158 40 V CA -0.807 61.603 62.300 0.184 0.000 1.029 40 V CB 1.876 33.792 31.823 0.154 0.000 1.057 40 V HN 0.755 nan 8.190 nan 0.000 0.436 41 S N 2.582 118.346 115.700 0.108 0.000 2.572 41 S HA 0.095 4.539 4.470 -0.042 0.000 0.279 41 S C 1.079 175.646 174.600 -0.055 0.000 1.341 41 S CA 0.218 58.420 58.200 0.004 0.000 1.043 41 S CB 0.324 63.412 63.200 -0.186 0.000 0.887 41 S HN 1.227 nan 8.310 nan 0.000 0.516 42 W N 5.098 126.365 121.300 -0.054 0.000 2.341 42 W HA -0.159 4.476 4.660 -0.041 0.000 0.283 42 W C 0.949 177.215 176.519 -0.422 0.000 1.215 42 W CA 1.089 58.256 57.345 -0.297 0.000 1.211 42 W CB -0.728 28.704 29.460 -0.048 0.000 1.131 42 W HN 0.725 nan 8.180 nan 0.000 0.552 43 K N 1.013 120.676 120.400 -1.229 0.000 2.209 43 K HA -0.057 4.237 4.320 -0.042 0.000 0.204 43 K C 2.536 178.707 176.600 -0.714 0.000 1.048 43 K CA 1.522 57.068 56.287 -1.236 0.000 0.940 43 K CB -0.412 31.459 32.500 -1.049 0.000 0.729 43 K HN 0.168 nan 8.250 nan 0.000 0.451 44 A N 1.356 123.831 122.820 -0.575 0.000 2.019 44 A HA -0.146 4.149 4.320 -0.042 0.000 0.219 44 A C 2.233 179.312 177.584 -0.843 0.000 1.164 44 A CA 2.036 53.783 52.037 -0.483 0.000 0.644 44 A CB -0.735 18.118 19.000 -0.245 0.000 0.805 44 A HN 0.468 nan 8.150 nan 0.000 0.449 45 T N -3.687 110.196 114.554 -1.119 0.000 3.035 45 T HA 0.065 4.390 4.350 -0.042 0.000 0.259 45 T C 1.164 175.396 174.700 -0.781 0.000 1.078 45 T CA 1.496 62.687 62.100 -1.514 0.000 1.132 45 T CB -0.402 67.477 68.868 -1.648 0.000 0.900 45 T HN 1.693 nan 8.240 nan 0.000 0.480 46 S N -0.295 115.085 115.700 -0.534 0.000 3.261 46 S HA -0.239 4.206 4.470 -0.042 0.000 0.287 46 S C 0.852 175.369 174.600 -0.138 0.000 1.281 46 S CA 1.256 59.291 58.200 -0.276 0.000 1.053 46 S CB -1.931 61.145 63.200 -0.207 0.000 1.251 46 S HN 0.622 nan 8.310 nan 0.000 0.659 47 K N 1.774 122.053 120.400 -0.201 0.000 2.558 47 K HA 0.389 4.683 4.320 -0.042 0.000 0.191 47 K C 1.176 177.828 176.600 0.088 0.000 1.085 47 K CA 1.257 57.485 56.287 -0.099 0.000 1.163 47 K CB -0.174 32.160 32.500 -0.278 0.000 1.559 47 K HN 0.941 nan 8.250 nan 0.000 0.466 48 R N 0.676 121.242 120.500 0.110 0.000 2.692 48 R HA 0.210 4.524 4.340 -0.042 0.000 0.269 48 R C -0.935 175.282 176.300 -0.137 0.000 1.030 48 R CA -0.991 55.047 56.100 -0.105 0.000 0.882 48 R CB 0.634 30.913 30.300 -0.034 0.000 1.250 48 R HN 0.039 nan 8.270 nan 0.000 0.465 49 Q N 1.102 120.409 119.800 -0.821 0.000 2.369 49 Q HA 0.188 4.503 4.340 -0.042 0.000 0.295 49 Q C -0.036 176.025 176.000 0.101 0.000 1.075 49 Q CA 0.363 55.823 55.803 -0.572 0.000 0.941 49 Q CB 0.010 28.298 28.738 -0.750 0.000 1.260 49 Q HN 0.674 nan 8.270 nan 0.000 0.417 50 A N 3.658 126.668 122.820 0.316 0.000 2.498 50 A HA 0.209 4.504 4.320 -0.042 0.000 0.239 50 A C 0.418 177.998 177.584 -0.006 0.000 1.068 50 A CA -0.310 51.769 52.037 0.070 0.000 0.766 50 A CB 0.004 19.046 19.000 0.070 0.000 1.003 50 A HN 0.825 nan 8.150 nan 0.000 0.497 51 M N 1.867 121.417 119.600 -0.084 0.000 2.252 51 M HA 0.006 4.461 4.480 -0.042 0.000 0.329 51 M C 1.187 177.470 176.300 -0.028 0.000 1.101 51 M CA 0.429 55.694 55.300 -0.057 0.000 1.117 51 M CB 0.270 32.823 32.600 -0.078 0.000 1.563 51 M HN 0.851 nan 8.290 nan 0.000 0.445 52 S N 1.687 117.381 115.700 -0.011 0.000 2.642 52 S HA 0.139 4.584 4.470 -0.042 0.000 0.308 52 S C 1.148 175.748 174.600 0.000 0.000 1.255 52 S CA 1.212 59.417 58.200 0.008 0.000 1.057 52 S CB -0.311 62.890 63.200 0.003 0.000 0.785 52 S HN 1.025 nan 8.310 nan 0.000 0.500 53 G N 3.866 112.676 108.800 0.017 0.000 2.175 53 G HA2 -0.190 3.745 3.960 -0.042 0.000 0.244 53 G HA3 -0.190 3.745 3.960 -0.042 0.000 0.244 53 G C 0.072 174.958 174.900 -0.023 0.000 0.982 53 G CA 0.461 45.564 45.100 0.005 0.000 0.641 53 G HN 0.638 nan 8.290 nan 0.000 0.527 54 M N -0.257 119.313 119.600 -0.051 0.000 2.724 54 M HA 0.693 5.147 4.480 -0.042 0.000 0.310 54 M C 0.048 176.223 176.300 -0.208 0.000 1.217 54 M CA -0.707 54.511 55.300 -0.137 0.000 0.894 54 M CB 1.929 34.406 32.600 -0.205 0.000 1.719 54 M HN 0.029 nan 8.290 nan 0.000 0.479 55 R N 0.335 120.649 120.500 -0.311 0.000 2.686 55 R HA 0.437 4.752 4.340 -0.042 0.000 0.286 55 R C -1.698 174.439 176.300 -0.272 0.000 0.969 55 R CA -0.400 55.437 56.100 -0.439 0.000 0.898 55 R CB 1.482 31.494 30.300 -0.480 0.000 1.183 55 R HN 0.718 nan 8.270 nan 0.000 0.456 56 W N 2.268 123.604 121.300 0.061 0.000 2.287 56 W HA 0.350 4.984 4.660 -0.044 0.000 0.313 56 W C 0.653 177.154 176.519 -0.030 0.000 1.267 56 W CA -0.386 57.003 57.345 0.075 0.000 1.201 56 W CB 1.195 30.757 29.460 0.170 0.000 1.196 56 W HN 0.279 nan 8.180 nan 0.000 0.536 57 V N 1.210 121.204 119.914 0.133 0.000 2.914 57 V HA 0.553 4.648 4.120 -0.042 0.000 0.314 57 V C -0.868 175.093 176.094 -0.222 0.000 1.084 57 V CA -1.314 60.882 62.300 -0.172 0.000 0.963 57 V CB 1.772 33.283 31.823 -0.520 0.000 1.025 57 V HN 0.582 nan 8.190 nan 0.000 0.432 58 Q N 2.326 121.918 119.800 -0.347 0.000 2.333 58 Q HA 0.437 4.751 4.340 -0.042 0.000 0.268 58 Q C -1.620 174.017 176.000 -0.605 0.000 1.007 58 Q CA -0.577 54.925 55.803 -0.501 0.000 0.810 58 Q CB 1.524 30.014 28.738 -0.414 0.000 1.264 58 Q HN 0.847 nan 8.270 nan 0.000 0.452 59 W N 3.640 124.773 121.300 -0.278 0.000 2.253 59 W HA 0.234 4.868 4.660 -0.043 0.000 0.322 59 W C -0.181 176.213 176.519 -0.209 0.000 1.342 59 W CA -0.540 56.712 57.345 -0.155 0.000 1.218 59 W CB 0.358 29.767 29.460 -0.085 0.000 1.205 59 W HN 0.521 nan 8.180 nan 0.000 0.551 60 F N 2.217 122.316 119.950 0.249 0.000 2.506 60 F HA 0.354 4.855 4.527 -0.043 0.000 0.351 60 F C 1.517 177.452 175.800 0.225 0.000 1.136 60 F CA 1.745 59.853 58.000 0.182 0.000 1.298 60 F CB 0.356 39.467 39.000 0.185 0.000 1.145 60 F HN 0.698 nan 8.300 nan 0.000 0.593 61 G N 2.051 111.063 108.800 0.354 0.000 5.259 61 G HA2 -0.390 3.545 3.960 -0.042 0.000 0.288 61 G HA3 -0.390 3.545 3.960 -0.042 0.000 0.288 61 G C 0.920 175.890 174.900 0.118 0.000 1.534 61 G CA 0.331 45.601 45.100 0.283 0.000 1.031 61 G HN 0.719 nan 8.290 nan 0.000 0.724 62 D N 1.758 122.209 120.400 0.085 0.000 2.305 62 D HA 0.349 4.963 4.640 -0.042 0.000 0.206 62 D C 2.027 178.292 176.300 -0.058 0.000 0.974 62 D CA 1.668 55.668 54.000 0.000 0.000 0.871 62 D CB -0.717 40.057 40.800 -0.043 0.000 0.947 62 D HN 2.100 nan 8.370 nan 0.000 0.516 63 G N 0.514 109.260 108.800 -0.089 0.000 2.155 63 G HA2 -0.345 3.589 3.960 -0.042 0.000 0.257 63 G HA3 -0.345 3.589 3.960 -0.042 0.000 0.257 63 G C 0.222 174.844 174.900 -0.464 0.000 0.983 63 G CA 0.515 45.453 45.100 -0.271 0.000 0.676 63 G HN 0.511 nan 8.290 nan 0.000 0.528 64 K N -1.043 119.215 120.400 -0.237 0.000 2.120 64 K HA 0.626 4.920 4.320 -0.042 0.000 0.245 64 K C -0.139 176.277 176.600 -0.307 0.000 1.024 64 K CA -0.211 55.952 56.287 -0.207 0.000 0.906 64 K CB 0.398 32.929 32.500 0.052 0.000 1.051 64 K HN 0.086 nan 8.250 nan 0.000 0.491 65 F N -0.304 119.755 119.950 0.180 0.000 2.522 65 F HA 0.384 4.885 4.527 -0.043 0.000 0.324 65 F C 0.104 176.126 175.800 0.370 0.000 1.077 65 F CA -0.619 57.480 58.000 0.166 0.000 0.944 65 F CB 2.188 41.224 39.000 0.060 0.000 1.175 65 F HN 0.255 nan 8.300 nan 0.000 0.468 66 S N 0.447 116.478 115.700 0.551 0.000 2.546 66 S HA 0.290 4.734 4.470 -0.042 0.000 0.274 66 S C -1.278 173.454 174.600 0.221 0.000 1.121 66 S CA -0.925 57.562 58.200 0.479 0.000 0.887 66 S CB 2.094 65.633 63.200 0.566 0.000 1.094 66 S HN 0.641 nan 8.310 nan 0.000 0.474 67 E N 2.083 122.175 120.200 -0.181 0.000 2.167 67 E HA 0.557 4.881 4.350 -0.042 0.000 0.284 67 E C -1.399 175.036 176.600 -0.276 0.000 1.016 67 E CA -0.452 55.553 56.400 -0.658 0.000 0.817 67 E CB 0.648 29.680 29.700 -1.113 0.000 1.080 67 E HN 0.356 nan 8.360 nan 0.000 0.397 68 V N 3.273 123.046 119.914 -0.234 0.000 2.789 68 V HA 0.194 4.289 4.120 -0.042 0.000 0.311 68 V C -0.047 175.980 176.094 -0.110 0.000 1.073 68 V CA -1.067 61.167 62.300 -0.109 0.000 0.921 68 V CB 1.822 33.617 31.823 -0.047 0.000 1.009 68 V HN 0.739 nan 8.190 nan 0.000 0.426 69 S N 2.856 118.526 115.700 -0.051 0.000 2.544 69 S HA 0.219 4.663 4.470 -0.042 0.000 0.290 69 S C 1.530 176.142 174.600 0.021 0.000 1.276 69 S CA 0.221 58.408 58.200 -0.020 0.000 1.075 69 S CB 0.886 64.092 63.200 0.010 0.000 0.849 69 S HN 1.240 nan 8.310 nan 0.000 0.494 70 A N 4.708 127.543 122.820 0.025 0.000 1.986 70 A HA -0.126 4.169 4.320 -0.042 0.000 0.220 70 A C 1.761 179.481 177.584 0.225 0.000 1.171 70 A CA 1.933 54.052 52.037 0.135 0.000 0.640 70 A CB -0.549 18.515 19.000 0.106 0.000 0.811 70 A HN 0.880 nan 8.150 nan 0.000 0.451 71 D N -0.726 119.758 120.400 0.140 0.000 2.317 71 D HA -0.020 4.595 4.640 -0.042 0.000 0.211 71 D C 1.625 178.036 176.300 0.185 0.000 0.966 71 D CA 0.891 54.978 54.000 0.145 0.000 0.876 71 D CB -0.055 40.799 40.800 0.091 0.000 0.927 71 D HN 0.538 nan 8.370 nan 0.000 0.519 72 K N -0.258 120.251 120.400 0.181 0.000 2.361 72 K HA 0.168 4.463 4.320 -0.042 0.000 0.194 72 K C 0.774 177.567 176.600 0.322 0.000 1.032 72 K CA -0.069 56.354 56.287 0.227 0.000 1.048 72 K CB 0.902 33.490 32.500 0.147 0.000 0.842 72 K HN 0.058 nan 8.250 nan 0.000 0.526 73 L N 1.275 122.645 121.223 0.245 0.000 2.439 73 L HA 0.208 4.523 4.340 -0.042 0.000 0.261 73 L C -0.072 176.937 176.870 0.231 0.000 1.153 73 L CA -0.615 54.312 54.840 0.145 0.000 0.808 73 L CB 1.089 42.947 42.059 -0.333 0.000 1.126 73 L HN -0.238 nan 8.230 nan 0.000 0.460 74 V N 0.750 120.730 119.914 0.110 0.000 2.876 74 V HA 0.519 4.614 4.120 -0.042 0.000 0.312 74 V C 0.062 176.275 176.094 0.198 0.000 1.085 74 V CA -1.021 61.375 62.300 0.160 0.000 0.945 74 V CB 1.874 33.515 31.823 -0.304 0.000 1.017 74 V HN 0.878 nan 8.190 nan 0.000 0.428 75 A N 2.380 125.437 122.820 0.394 0.000 2.531 75 A HA 0.293 4.587 4.320 -0.042 0.000 0.236 75 A C 1.039 178.759 177.584 0.227 0.000 1.062 75 A CA 0.043 52.269 52.037 0.314 0.000 0.760 75 A CB -0.020 19.147 19.000 0.277 0.000 0.995 75 A HN 1.004 nan 8.150 nan 0.000 0.501 76 L N 3.366 124.619 121.223 0.050 0.000 2.127 76 L HA -0.067 4.247 4.340 -0.042 0.000 0.211 76 L C 2.352 179.375 176.870 0.256 0.000 1.089 76 L CA 2.640 57.444 54.840 -0.061 0.000 0.757 76 L CB -0.699 41.219 42.059 -0.235 0.000 0.899 76 L HN 0.847 nan 8.230 nan 0.000 0.434 77 G N -0.422 108.438 108.800 0.100 0.000 2.462 77 G HA2 -0.201 3.734 3.960 -0.042 0.000 0.220 77 G HA3 -0.201 3.734 3.960 -0.042 0.000 0.220 77 G C 1.002 176.121 174.900 0.364 0.000 1.121 77 G CA 0.379 45.553 45.100 0.123 0.000 0.758 77 G HN 0.370 nan 8.290 nan 0.000 0.559 78 L N 1.245 122.685 121.223 0.361 0.000 2.376 78 L HA 0.248 4.563 4.340 -0.042 0.000 0.250 78 L C 1.187 178.346 176.870 0.482 0.000 1.335 78 L CA -0.636 54.414 54.840 0.351 0.000 1.214 78 L CB -0.184 42.035 42.059 0.268 0.000 1.395 78 L HN 0.133 nan 8.230 nan 0.000 0.424 79 F N 0.722 120.884 119.950 0.354 0.000 2.123 79 F HA -0.112 4.393 4.527 -0.037 0.000 0.289 79 F C 2.419 178.348 175.800 0.215 0.000 1.099 79 F CA 1.379 59.632 58.000 0.420 0.000 1.234 79 F CB 0.280 39.418 39.000 0.231 0.000 1.034 79 F HN 0.255 nan 8.300 nan 0.000 0.479 80 S N 0.218 116.076 115.700 0.263 0.000 2.419 80 S HA -0.226 4.218 4.470 -0.042 0.000 0.233 80 S C 1.683 176.253 174.600 -0.049 0.000 1.016 80 S CA 1.348 59.670 58.200 0.203 0.000 0.974 80 S CB -0.401 62.978 63.200 0.299 0.000 0.786 80 S HN 0.439 nan 8.310 nan 0.000 0.492 81 Q N 0.391 120.100 119.800 -0.152 0.000 2.135 81 Q HA -0.105 4.210 4.340 -0.042 0.000 0.204 81 Q C 1.491 176.994 176.000 -0.830 0.000 0.981 81 Q CA 1.658 57.205 55.803 -0.426 0.000 0.856 81 Q CB -0.200 28.279 28.738 -0.432 0.000 0.902 81 Q HN 0.691 nan 8.270 nan 0.000 0.425 82 H N -2.469 116.145 119.070 -0.760 0.000 2.885 82 H HA 0.201 4.731 4.556 -0.043 0.000 0.260 82 H C -0.498 174.055 175.328 -1.292 0.000 0.985 82 H CA -0.595 54.684 56.048 -1.283 0.000 1.210 82 H CB 0.347 28.830 29.762 -2.132 0.000 1.466 82 H HN 0.103 nan 8.280 nan 0.000 0.493 83 F N 2.336 121.630 119.950 -1.093 0.000 2.563 83 F HA 0.088 4.591 4.527 -0.040 0.000 0.363 83 F C 0.276 175.923 175.800 -0.255 0.000 1.123 83 F CA 0.116 57.769 58.000 -0.578 0.000 1.307 83 F CB 0.450 39.092 39.000 -0.595 0.000 1.115 83 F HN 0.043 nan 8.300 nan 0.000 0.592 84 N N 6.743 124.898 118.700 -0.909 0.000 2.573 84 N HA 0.087 4.801 4.740 -0.042 0.000 0.262 84 N C 0.339 175.292 175.510 -0.928 0.000 1.029 84 N CA -0.449 52.167 53.050 -0.723 0.000 0.882 84 N CB 1.259 39.435 38.487 -0.518 0.000 1.204 84 N HN 0.815 nan 8.380 nan 0.000 0.519 85 L N 4.763 125.632 121.223 -0.590 0.000 2.131 85 L HA 0.053 4.367 4.340 -0.042 0.000 0.210 85 L C 2.052 178.838 176.870 -0.141 0.000 1.092 85 L CA 1.967 56.654 54.840 -0.254 0.000 0.759 85 L CB -0.456 41.630 42.059 0.046 0.000 0.903 85 L HN 0.635 nan 8.230 nan 0.000 0.435 86 A N -1.515 121.190 122.820 -0.192 0.000 1.902 86 A HA -0.190 4.104 4.320 -0.042 0.000 0.217 86 A C 2.258 179.726 177.584 -0.193 0.000 1.181 86 A CA 2.263 54.216 52.037 -0.140 0.000 0.623 86 A CB -1.153 17.769 19.000 -0.130 0.000 0.818 86 A HN 0.489 nan 8.150 nan 0.000 0.443 87 T N -0.953 113.373 114.554 -0.379 0.000 2.777 87 T HA -0.096 4.228 4.350 -0.042 0.000 0.266 87 T C 1.599 175.958 174.700 -0.568 0.000 1.040 87 T CA 1.362 63.135 62.100 -0.544 0.000 1.141 87 T CB -0.406 67.922 68.868 -0.900 0.000 0.868 87 T HN 0.455 nan 8.240 nan 0.000 0.444 88 F N 2.861 122.380 119.950 -0.718 0.000 2.091 88 F HA -0.196 4.304 4.527 -0.045 0.000 0.299 88 F C 2.065 177.852 175.800 -0.020 0.000 1.103 88 F CA 1.323 59.220 58.000 -0.172 0.000 1.228 88 F CB -0.239 38.777 39.000 0.026 0.000 0.984 88 F HN 0.059 nan 8.300 nan 0.000 0.477 89 N N 0.385 119.196 118.700 0.184 0.000 2.331 89 N HA -0.097 4.617 4.740 -0.042 0.000 0.180 89 N C 1.618 177.133 175.510 0.008 0.000 1.019 89 N CA 0.977 54.103 53.050 0.127 0.000 0.881 89 N CB -0.224 38.349 38.487 0.143 0.000 0.972 89 N HN 0.406 nan 8.380 nan 0.000 0.435 90 K N 0.019 120.395 120.400 -0.040 0.000 2.031 90 K HA 0.106 4.401 4.320 -0.042 0.000 0.205 90 K C 0.268 176.852 176.600 -0.026 0.000 1.049 90 K CA 0.681 56.946 56.287 -0.036 0.000 0.939 90 K CB 0.211 32.679 32.500 -0.053 0.000 0.717 90 K HN 0.065 nan 8.250 nan 0.000 0.438 91 L N 1.230 122.427 121.223 -0.043 0.000 2.319 91 L HA 0.180 4.495 4.340 -0.042 0.000 0.281 91 L C 1.011 177.894 176.870 0.021 0.000 1.005 91 L CA -0.387 54.472 54.840 0.032 0.000 0.828 91 L CB 1.949 44.088 42.059 0.133 0.000 1.227 91 L HN -0.121 nan 8.230 nan 0.000 0.415 92 V N 2.537 122.465 119.914 0.023 0.000 2.594 92 V HA -0.242 3.852 4.120 -0.042 0.000 0.253 92 V C 2.302 178.448 176.094 0.085 0.000 1.069 92 V CA 2.489 64.792 62.300 0.005 0.000 1.082 92 V CB 0.255 32.085 31.823 0.012 0.000 0.680 92 V HN 1.044 nan 8.190 nan 0.000 0.469 93 S N -0.932 114.873 115.700 0.176 0.000 2.382 93 S HA -0.305 4.140 4.470 -0.042 0.000 0.228 93 S C 2.007 176.870 174.600 0.438 0.000 1.027 93 S CA 1.939 60.313 58.200 0.289 0.000 0.991 93 S CB -0.933 62.448 63.200 0.301 0.000 0.823 93 S HN 0.759 nan 8.310 nan 0.000 0.469 94 Y N 2.626 123.056 120.300 0.216 0.000 2.220 94 Y HA 0.061 4.587 4.550 -0.040 0.000 0.291 94 Y C 2.611 178.508 175.900 -0.007 0.000 1.129 94 Y CA 1.310 59.390 58.100 -0.033 0.000 1.161 94 Y CB -0.147 38.084 38.460 -0.381 0.000 0.997 94 Y HN 0.130 nan 8.280 nan 0.000 0.522 95 R N 0.305 120.795 120.500 -0.015 0.000 2.083 95 R HA -0.176 4.139 4.340 -0.042 0.000 0.237 95 R C 2.211 178.546 176.300 0.058 0.000 1.137 95 R CA 1.886 57.856 56.100 -0.217 0.000 0.951 95 R CB -0.302 29.695 30.300 -0.505 0.000 0.851 95 R HN 0.322 nan 8.270 nan 0.000 0.434 96 K N 0.448 120.914 120.400 0.111 0.000 2.026 96 K HA -0.086 4.208 4.320 -0.042 0.000 0.208 96 K C 2.250 179.044 176.600 0.323 0.000 1.048 96 K CA 1.303 57.712 56.287 0.202 0.000 0.929 96 K CB -0.203 32.436 32.500 0.231 0.000 0.713 96 K HN 0.144 nan 8.250 nan 0.000 0.439 97 A N 1.473 124.486 122.820 0.321 0.000 1.892 97 A HA -0.220 4.075 4.320 -0.042 0.000 0.218 97 A C 2.136 179.831 177.584 0.185 0.000 1.188 97 A CA 1.758 54.005 52.037 0.351 0.000 0.631 97 A CB -0.430 18.816 19.000 0.410 0.000 0.822 97 A HN 0.152 nan 8.150 nan 0.000 0.447 98 M N -2.058 117.592 119.600 0.083 0.000 2.175 98 M HA -0.093 4.362 4.480 -0.042 0.000 0.264 98 M C 2.164 178.514 176.300 0.083 0.000 1.063 98 M CA 1.395 56.756 55.300 0.102 0.000 1.119 98 M CB -1.536 31.266 32.600 0.336 0.000 1.377 98 M HN 0.645 nan 8.290 nan 0.000 0.415 99 Y N 1.183 121.492 120.300 0.015 0.000 2.097 99 Y HA -0.275 4.251 4.550 -0.041 0.000 0.282 99 Y C 2.620 178.418 175.900 -0.171 0.000 1.152 99 Y CA 1.993 60.035 58.100 -0.097 0.000 1.136 99 Y CB -0.579 37.759 38.460 -0.204 0.000 0.975 99 Y HN 0.303 nan 8.280 nan 0.000 0.498 100 H N -0.392 118.657 119.070 -0.036 0.000 2.353 100 H HA -0.079 4.449 4.556 -0.046 0.000 0.300 100 H C 2.375 177.388 175.328 -0.526 0.000 1.090 100 H CA 1.291 57.265 56.048 -0.124 0.000 1.327 100 H CB -0.832 29.081 29.762 0.252 0.000 1.383 100 H HN 0.520 nan 8.280 nan 0.000 0.508 101 A N 1.154 123.536 122.820 -0.730 0.000 1.883 101 A HA -0.125 4.170 4.320 -0.042 0.000 0.217 101 A C 2.693 179.923 177.584 -0.590 0.000 1.186 101 A CA 1.305 52.564 52.037 -1.298 0.000 0.624 101 A CB -0.896 17.591 19.000 -0.855 0.000 0.822 101 A HN 0.288 nan 8.150 nan 0.000 0.444 102 L N -1.121 119.912 121.223 -0.318 0.000 2.240 102 L HA -0.106 4.209 4.340 -0.042 0.000 0.211 102 L C 2.551 179.368 176.870 -0.088 0.000 1.106 102 L CA 1.299 56.087 54.840 -0.087 0.000 0.793 102 L CB -0.357 41.695 42.059 -0.011 0.000 0.927 102 L HN 0.474 nan 8.230 nan 0.000 0.446 103 E N 1.029 121.026 120.200 -0.338 0.000 2.077 103 E HA -0.271 4.054 4.350 -0.042 0.000 0.193 103 E C 2.047 178.578 176.600 -0.116 0.000 0.989 103 E CA 1.452 57.672 56.400 -0.300 0.000 0.800 103 E CB 0.047 29.412 29.700 -0.558 0.000 0.746 103 E HN 0.092 nan 8.360 nan 0.000 0.452 104 K N 0.336 120.664 120.400 -0.120 0.000 2.032 104 K HA -0.048 4.247 4.320 -0.042 0.000 0.209 104 K C 1.919 178.525 176.600 0.011 0.000 1.048 104 K CA 1.700 57.976 56.287 -0.019 0.000 0.927 104 K CB -0.839 31.671 32.500 0.016 0.000 0.712 104 K HN 0.176 nan 8.250 nan 0.000 0.441 105 A N 1.001 123.824 122.820 0.006 0.000 1.883 105 A HA -0.228 4.067 4.320 -0.042 0.000 0.217 105 A C 2.298 180.071 177.584 0.315 0.000 1.186 105 A CA 2.016 54.130 52.037 0.128 0.000 0.624 105 A CB -0.706 18.382 19.000 0.148 0.000 0.822 105 A HN 0.431 nan 8.150 nan 0.000 0.444 106 R N -0.481 120.171 120.500 0.254 0.000 2.081 106 R HA -0.089 4.225 4.340 -0.042 0.000 0.235 106 R C 1.940 178.205 176.300 -0.058 0.000 1.131 106 R CA 1.795 57.876 56.100 -0.032 0.000 0.960 106 R CB -0.384 29.840 30.300 -0.125 0.000 0.856 106 R HN 0.326 nan 8.270 nan 0.000 0.436 107 V N 1.112 121.017 119.914 -0.015 0.000 2.427 107 V HA -0.184 3.910 4.120 -0.042 0.000 0.248 107 V C 2.455 178.552 176.094 0.004 0.000 1.051 107 V CA 1.710 63.998 62.300 -0.019 0.000 1.048 107 V CB -0.512 31.311 31.823 0.000 0.000 0.666 107 V HN 0.374 nan 8.190 nan 0.000 0.456 108 R N 0.241 120.762 120.500 0.035 0.000 2.081 108 R HA -0.106 4.208 4.340 -0.042 0.000 0.235 108 R C 2.190 178.517 176.300 0.046 0.000 1.131 108 R CA 1.547 57.670 56.100 0.039 0.000 0.960 108 R CB -0.465 29.859 30.300 0.039 0.000 0.856 108 R HN 0.519 nan 8.270 nan 0.000 0.436 109 A N 0.055 122.929 122.820 0.090 0.000 2.208 109 A HA 0.172 4.467 4.320 -0.042 0.000 0.209 109 A C 1.350 178.951 177.584 0.028 0.000 1.161 109 A CA 0.690 52.799 52.037 0.120 0.000 0.782 109 A CB -0.129 19.081 19.000 0.350 0.000 0.816 109 A HN 0.454 nan 8.150 nan 0.000 0.477 110 G N -0.304 108.477 108.800 -0.030 0.000 2.283 110 G HA2 -0.312 3.623 3.960 -0.042 0.000 0.280 110 G HA3 -0.312 3.623 3.960 -0.042 0.000 0.280 110 G C 0.196 174.991 174.900 -0.175 0.000 1.029 110 G CA 0.916 45.966 45.100 -0.084 0.000 0.840 110 G HN 0.741 nan 8.290 nan 0.000 0.505 111 K N 0.496 120.716 120.400 -0.300 0.000 2.098 111 K HA 0.744 5.039 4.320 -0.042 0.000 0.261 111 K C 0.627 176.829 176.600 -0.664 0.000 0.987 111 K CA 0.213 56.149 56.287 -0.584 0.000 0.916 111 K CB 0.953 32.832 32.500 -1.034 0.000 1.039 111 K HN 0.525 nan 8.250 nan 0.000 0.455 112 T N -0.417 113.654 114.554 -0.805 0.000 2.903 112 T HA 0.703 5.028 4.350 -0.042 0.000 0.299 112 T C -1.037 173.140 174.700 -0.872 0.000 1.093 112 T CA -0.793 60.919 62.100 -0.646 0.000 1.002 112 T CB 0.493 69.175 68.868 -0.309 0.000 1.127 112 T HN 0.240 nan 8.240 nan 0.000 0.488 113 F N 1.227 121.077 119.950 -0.166 0.000 2.576 113 F HA 0.668 5.180 4.527 -0.024 0.000 0.313 113 F C -2.012 173.743 175.800 -0.075 0.000 1.078 113 F CA -2.101 55.821 58.000 -0.129 0.000 0.921 113 F CB 1.112 40.035 39.000 -0.129 0.000 1.232 113 F HN 0.513 nan 8.300 nan 0.000 0.459 114 P HA 0.328 nan 4.420 nan 0.000 0.271 114 P C -0.916 176.427 177.300 0.072 0.000 1.218 114 P CA -0.283 62.856 63.100 0.064 0.000 0.780 114 P CB 1.301 33.029 31.700 0.047 0.000 0.901 115 S N 0.364 116.092 115.700 0.047 0.000 2.627 115 S HA 0.717 5.162 4.470 -0.042 0.000 0.283 115 S C -0.710 173.906 174.600 0.026 0.000 1.127 115 S CA -0.706 57.518 58.200 0.041 0.000 0.863 115 S CB 1.675 64.904 63.200 0.049 0.000 1.121 115 S HN 0.346 nan 8.310 nan 0.000 0.479 116 S N 1.688 117.401 115.700 0.021 0.000 2.542 116 S HA 0.739 5.184 4.470 -0.042 0.000 0.293 116 S C -2.872 171.736 174.600 0.012 0.000 1.089 116 S CA -1.199 57.009 58.200 0.015 0.000 0.961 116 S CB 1.442 64.649 63.200 0.012 0.000 1.062 116 S HN 0.681 nan 8.310 nan 0.000 0.483 117 P HA 0.282 nan 4.420 nan 0.000 0.265 117 P C 0.814 178.118 177.300 0.006 0.000 1.193 117 P CA 0.822 63.927 63.100 0.008 0.000 0.765 117 P CB 0.310 32.015 31.700 0.007 0.000 0.823 118 G N 1.489 110.291 108.800 0.004 0.000 2.195 118 G HA2 -0.179 3.755 3.960 -0.042 0.000 0.224 118 G HA3 -0.179 3.755 3.960 -0.042 0.000 0.224 118 G C -0.100 174.800 174.900 -0.001 0.000 0.990 118 G CA -0.398 44.703 45.100 0.002 0.000 0.639 118 G HN 0.517 nan 8.290 nan 0.000 0.514 119 D N 1.662 122.062 120.400 -0.000 0.000 2.455 119 D HA 0.475 5.089 4.640 -0.042 0.000 0.241 119 D C 1.199 177.488 176.300 -0.017 0.000 1.138 119 D CA 0.942 54.940 54.000 -0.003 0.000 0.877 119 D CB 1.374 42.176 40.800 0.003 0.000 1.187 119 D HN 0.600 nan 8.370 nan 0.000 0.451 120 S N 1.632 117.323 115.700 -0.016 0.000 2.681 120 S HA 0.150 4.595 4.470 -0.042 0.000 0.270 120 S C 1.222 175.789 174.600 -0.055 0.000 1.209 120 S CA -0.839 57.343 58.200 -0.030 0.000 0.988 120 S CB 1.001 64.195 63.200 -0.009 0.000 1.006 120 S HN 0.387 nan 8.310 nan 0.000 0.558 121 L N 0.840 122.011 121.223 -0.086 0.000 2.013 121 L HA -0.082 4.232 4.340 -0.042 0.000 0.212 121 L C 2.247 179.108 176.870 -0.015 0.000 1.073 121 L CA 2.176 56.936 54.840 -0.134 0.000 0.753 121 L CB -1.168 40.809 42.059 -0.136 0.000 0.890 121 L HN 0.819 nan 8.230 nan 0.000 0.432 122 E N -0.093 120.132 120.200 0.041 0.000 2.150 122 E HA -0.175 4.150 4.350 -0.042 0.000 0.193 122 E C 1.939 178.590 176.600 0.086 0.000 0.985 122 E CA 1.225 57.699 56.400 0.125 0.000 0.814 122 E CB -0.370 29.415 29.700 0.141 0.000 0.752 122 E HN 0.557 nan 8.360 nan 0.000 0.466 123 D N 0.536 120.959 120.400 0.039 0.000 2.097 123 D HA -0.160 4.455 4.640 -0.042 0.000 0.195 123 D C 1.862 178.167 176.300 0.009 0.000 0.989 123 D CA 1.017 55.029 54.000 0.021 0.000 0.827 123 D CB -0.166 40.639 40.800 0.010 0.000 0.966 123 D HN 0.301 nan 8.370 nan 0.000 0.456 124 Q N -0.077 119.730 119.800 0.013 0.000 2.119 124 Q HA -0.045 4.270 4.340 -0.042 0.000 0.201 124 Q C 2.509 178.520 176.000 0.019 0.000 0.972 124 Q CA 0.562 56.383 55.803 0.030 0.000 0.847 124 Q CB -0.018 28.765 28.738 0.075 0.000 0.903 124 Q HN 0.310 nan 8.270 nan 0.000 0.433 125 L N 0.750 122.022 121.223 0.083 0.000 2.141 125 L HA -0.167 4.148 4.340 -0.042 0.000 0.209 125 L C 2.509 179.356 176.870 -0.039 0.000 1.094 125 L CA 0.911 55.807 54.840 0.094 0.000 0.763 125 L CB -0.282 41.946 42.059 0.281 0.000 0.908 125 L HN 0.167 nan 8.230 nan 0.000 0.437 126 K N 0.620 120.998 120.400 -0.037 0.000 2.001 126 K HA -0.188 4.107 4.320 -0.042 0.000 0.214 126 K C -0.543 175.954 176.600 -0.171 0.000 1.050 126 K CA 1.904 58.146 56.287 -0.074 0.000 0.934 126 K CB -0.896 31.584 32.500 -0.033 0.000 0.718 126 K HN 0.186 nan 8.250 nan 0.000 0.443 127 P HA -0.130 nan 4.420 nan 0.000 0.221 127 P C 1.279 178.137 177.300 -0.737 0.000 1.150 127 P CA 1.473 64.323 63.100 -0.417 0.000 0.800 127 P CB -0.053 31.376 31.700 -0.451 0.000 0.787 128 M N -0.990 118.131 119.600 -0.799 0.000 2.175 128 M HA -0.076 4.378 4.480 -0.042 0.000 0.264 128 M C 2.327 178.461 176.300 -0.277 0.000 1.063 128 M CA 1.586 56.550 55.300 -0.560 0.000 1.119 128 M CB -0.773 31.635 32.600 -0.320 0.000 1.377 128 M HN -0.138 nan 8.290 nan 0.000 0.415 129 L N 0.065 121.113 121.223 -0.293 0.000 2.093 129 L HA -0.149 4.166 4.340 -0.042 0.000 0.208 129 L C 3.137 179.834 176.870 -0.289 0.000 1.085 129 L CA 1.564 56.180 54.840 -0.373 0.000 0.755 129 L CB -1.202 40.686 42.059 -0.284 0.000 0.904 129 L HN 0.416 nan 8.230 nan 0.000 0.435 130 E N -0.085 120.023 120.200 -0.153 0.000 2.051 130 E HA -0.330 3.994 4.350 -0.042 0.000 0.192 130 E C 1.718 178.274 176.600 -0.073 0.000 0.991 130 E CA 1.618 57.978 56.400 -0.067 0.000 0.799 130 E CB -1.330 28.348 29.700 -0.038 0.000 0.748 130 E HN 0.614 nan 8.360 nan 0.000 0.449 131 W N 1.194 122.333 121.300 -0.267 0.000 2.333 131 W HA -0.044 4.607 4.660 -0.016 0.000 0.316 131 W C 2.685 178.821 176.519 -0.640 0.000 1.215 131 W CA 2.593 59.798 57.345 -0.233 0.000 1.278 131 W CB -0.546 28.950 29.460 0.060 0.000 1.154 131 W HN 0.379 nan 8.180 nan 0.000 0.486 132 A N -0.520 121.608 122.820 -1.152 0.000 1.877 132 A HA -0.263 4.031 4.320 -0.042 0.000 0.216 132 A C 1.983 178.666 177.584 -1.503 0.000 1.186 132 A CA 1.939 52.574 52.037 -2.337 0.000 0.620 132 A CB -1.463 15.912 19.000 -2.709 0.000 0.822 132 A HN 0.515 nan 8.150 nan 0.000 0.443 133 H N -0.697 117.913 119.070 -0.767 0.000 2.421 133 H HA -0.087 4.444 4.556 -0.041 0.000 0.298 133 H C 2.247 177.413 175.328 -0.270 0.000 1.087 133 H CA 1.221 57.090 56.048 -0.299 0.000 1.330 133 H CB -0.487 29.166 29.762 -0.182 0.000 1.388 133 H HN 0.507 nan 8.280 nan 0.000 0.526 134 G N -0.808 107.857 108.800 -0.226 0.000 2.848 134 G HA2 0.153 4.088 3.960 -0.042 0.000 0.208 134 G HA3 0.153 4.088 3.960 -0.042 0.000 0.208 134 G C 1.118 175.910 174.900 -0.180 0.000 1.152 134 G CA 0.565 45.576 45.100 -0.148 0.000 0.789 134 G HN 0.616 nan 8.290 nan 0.000 0.531 135 G N -0.672 107.929 108.800 -0.332 0.000 2.130 135 G HA2 -0.168 3.766 3.960 -0.042 0.000 0.216 135 G HA3 -0.168 3.766 3.960 -0.042 0.000 0.216 135 G C 0.459 175.286 174.900 -0.121 0.000 0.999 135 G CA -0.198 44.809 45.100 -0.155 0.000 0.686 135 G HN 0.873 nan 8.290 nan 0.000 0.515 136 F N -1.007 118.587 119.950 -0.592 0.000 3.039 136 F HA -0.204 4.294 4.527 -0.049 0.000 0.287 136 F C 1.178 176.844 175.800 -0.224 0.000 0.956 136 F CA 1.335 58.708 58.000 -1.045 0.000 0.971 136 F CB -1.659 36.765 39.000 -0.960 0.000 0.943 136 F HN 0.435 nan 8.300 nan 0.000 0.766 137 K N 1.918 122.384 120.400 0.110 0.000 2.295 137 K HA 0.111 4.406 4.320 -0.042 0.000 0.270 137 K C -1.177 175.647 176.600 0.373 0.000 1.011 137 K CA -0.930 55.490 56.287 0.221 0.000 0.953 137 K CB 0.542 33.123 32.500 0.135 0.000 0.956 137 K HN -0.026 nan 8.250 nan 0.000 0.477 138 P HA -0.092 nan 4.420 nan 0.000 0.235 138 P C 0.946 178.321 177.300 0.125 0.000 1.177 138 P CA 0.880 64.061 63.100 0.134 0.000 0.785 138 P CB 0.151 31.899 31.700 0.080 0.000 0.885 139 T N -3.667 110.990 114.554 0.171 0.000 2.915 139 T HA 0.187 4.512 4.350 -0.042 0.000 0.269 139 T C 1.316 176.066 174.700 0.083 0.000 1.071 139 T CA 0.769 62.940 62.100 0.119 0.000 1.132 139 T CB -1.233 67.718 68.868 0.138 0.000 0.878 139 T HN 0.334 nan 8.240 nan 0.000 0.479 140 G N 2.137 110.997 108.800 0.100 0.000 2.697 140 G HA2 -0.277 3.657 3.960 -0.042 0.000 0.240 140 G HA3 -0.277 3.657 3.960 -0.042 0.000 0.240 140 G C 0.654 175.545 174.900 -0.016 0.000 1.346 140 G CA 0.087 45.224 45.100 0.063 0.000 0.887 140 G HN 1.129 nan 8.290 nan 0.000 0.569 141 I N -2.250 118.291 120.570 -0.049 0.000 2.454 141 I HA 0.042 4.187 4.170 -0.042 0.000 0.254 141 I C 2.048 178.089 176.117 -0.126 0.000 1.156 141 I CA 2.419 63.619 61.300 -0.166 0.000 1.433 141 I CB -0.418 37.528 38.000 -0.090 0.000 1.082 141 I HN 0.526 nan 8.210 nan 0.000 0.432 142 E N 2.103 122.271 120.200 -0.053 0.000 2.209 142 E HA -0.109 4.216 4.350 -0.042 0.000 0.196 142 E C 2.304 178.887 176.600 -0.029 0.000 0.993 142 E CA 1.315 57.696 56.400 -0.031 0.000 0.819 142 E CB -0.546 29.150 29.700 -0.006 0.000 0.745 142 E HN 0.706 nan 8.360 nan 0.000 0.477 143 G N -0.076 108.708 108.800 -0.027 0.000 2.509 143 G HA2 -0.168 3.767 3.960 -0.042 0.000 0.218 143 G HA3 -0.168 3.767 3.960 -0.042 0.000 0.218 143 G C 1.110 175.998 174.900 -0.020 0.000 1.124 143 G CA 0.290 45.395 45.100 0.009 0.000 0.776 143 G HN 0.127 nan 8.290 nan 0.000 0.547 144 L N 0.428 121.585 121.223 -0.110 0.000 2.567 144 L HA 0.316 4.631 4.340 -0.042 0.000 0.225 144 L C 1.905 178.738 176.870 -0.061 0.000 1.119 144 L CA 0.161 54.920 54.840 -0.135 0.000 0.871 144 L CB -0.723 41.147 42.059 -0.315 0.000 1.036 144 L HN 0.217 nan 8.230 nan 0.000 0.459 145 K N 1.338 121.718 120.400 -0.035 0.000 2.355 145 K HA 0.394 4.689 4.320 -0.042 0.000 0.270 145 K C -2.189 174.419 176.600 0.014 0.000 1.003 145 K CA -1.087 55.198 56.287 -0.003 0.000 0.957 145 K CB -1.347 31.154 32.500 0.001 0.000 0.939 145 K HN 0.037 nan 8.250 nan 0.000 0.482 146 P HA 0.000 nan 4.420 nan 0.000 0.216 146 P CA 0.000 63.121 63.100 0.035 0.000 0.800 146 P CB 0.000 31.729 31.700 0.047 0.000 0.726