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 2oaf_1_A DATA FIRST_RESID 2 DATA SEQUENCE QPRPDSAFVH DVRVTWGDCD PAKIAYTGHL PRFALEAIDA WWSEYHGPGG DATA SEQUENCE WYHLELDTNV GTPFVRLEXD FKSPVTPRHI LKCHTWPTRL GTKSITFRVD DATA SEQUENCE GVQDGVTCFV GAFTCVFTIA DQFKSQPAPD HLRALIEPHI PA 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.150 176.000 0.249 0.000 1.003 2 Q CA 0.000 55.916 55.803 0.188 0.000 1.022 2 Q CB 0.000 28.896 28.738 0.263 0.000 1.108 3 P HA 0.170 nan 4.420 nan 0.000 0.274 3 P C -1.122 176.171 177.300 -0.013 0.000 1.231 3 P CA -0.256 62.895 63.100 0.085 0.000 0.790 3 P CB 0.463 32.169 31.700 0.010 0.000 0.951 4 R N 2.525 122.937 120.500 -0.147 0.000 2.442 4 R HA 0.383 4.721 4.340 -0.003 0.000 0.291 4 R C -2.078 173.874 176.300 -0.580 0.000 1.069 4 R CA -1.546 54.141 56.100 -0.688 0.000 1.022 4 R CB -0.704 29.300 30.300 -0.493 0.000 0.976 4 R HN 0.338 nan 8.270 nan 0.000 0.443 5 P HA 0.101 nan 4.420 nan 0.000 0.276 5 P C -0.486 176.654 177.300 -0.266 0.000 1.244 5 P CA -0.444 62.401 63.100 -0.425 0.000 0.801 5 P CB 0.793 32.232 31.700 -0.436 0.000 1.006 6 D N 0.201 120.519 120.400 -0.138 0.000 2.182 6 D HA -0.144 4.495 4.640 -0.003 0.000 0.201 6 D C 1.800 178.093 176.300 -0.011 0.000 0.986 6 D CA 1.739 55.705 54.000 -0.057 0.000 0.847 6 D CB -0.457 40.323 40.800 -0.033 0.000 0.942 6 D HN 0.460 nan 8.370 nan 0.000 0.467 7 S N -0.216 115.474 115.700 -0.017 0.000 2.555 7 S HA 0.136 4.604 4.470 -0.003 0.000 0.230 7 S C 1.047 175.732 174.600 0.141 0.000 0.978 7 S CA 0.095 58.334 58.200 0.066 0.000 0.934 7 S CB -0.191 63.054 63.200 0.075 0.000 0.766 7 S HN 0.206 nan 8.310 nan 0.000 0.533 8 A N 1.900 124.774 122.820 0.090 0.000 2.520 8 A HA 0.432 4.750 4.320 -0.003 0.000 0.245 8 A C -0.094 177.683 177.584 0.321 0.000 1.072 8 A CA -0.485 51.701 52.037 0.248 0.000 0.761 8 A CB -0.538 18.576 19.000 0.191 0.000 1.004 8 A HN 0.572 nan 8.150 nan 0.000 0.499 9 F N 3.565 123.712 119.950 0.329 0.000 2.572 9 F HA 0.382 4.907 4.527 -0.003 0.000 0.370 9 F C -0.047 175.860 175.800 0.178 0.000 1.103 9 F CA 0.266 58.426 58.000 0.266 0.000 1.286 9 F CB 0.569 39.816 39.000 0.411 0.000 1.105 9 F HN 0.291 nan 8.300 nan 0.000 0.583 10 V N 6.340 125.771 119.914 -0.804 0.000 2.409 10 V HA 0.196 4.315 4.120 -0.003 0.000 0.291 10 V C -0.973 174.574 176.094 -0.913 0.000 1.020 10 V CA -0.706 61.155 62.300 -0.732 0.000 0.848 10 V CB 1.169 32.619 31.823 -0.622 0.000 0.990 10 V HN 0.798 nan 8.190 nan 0.000 0.430 11 H N 3.309 122.005 119.070 -0.624 0.000 2.504 11 H HA 0.477 5.032 4.556 -0.003 0.000 0.322 11 H C -0.694 174.517 175.328 -0.195 0.000 1.055 11 H CA -0.567 55.278 56.048 -0.339 0.000 1.231 11 H CB 1.012 30.738 29.762 -0.059 0.000 1.417 11 H HN 0.603 nan 8.280 nan 0.000 0.472 12 D N 4.311 124.311 120.400 -0.665 0.000 2.308 12 D HA 0.209 4.847 4.640 -0.003 0.000 0.251 12 D C -0.428 175.495 176.300 -0.629 0.000 1.127 12 D CA -0.165 53.534 54.000 -0.501 0.000 0.876 12 D CB 1.622 42.226 40.800 -0.326 0.000 1.176 12 D HN 0.216 nan 8.370 nan 0.000 0.446 13 V N 3.158 122.846 119.914 -0.376 0.000 2.448 13 V HA 0.299 4.418 4.120 -0.003 0.000 0.295 13 V C 0.356 176.278 176.094 -0.286 0.000 1.025 13 V CA -0.872 61.227 62.300 -0.336 0.000 0.859 13 V CB 1.867 33.460 31.823 -0.383 0.000 0.988 13 V HN 0.349 nan 8.190 nan 0.000 0.431 14 R N 3.721 124.084 120.500 -0.229 0.000 2.216 14 R HA 0.563 4.901 4.340 -0.003 0.000 0.332 14 R C -1.030 175.166 176.300 -0.173 0.000 1.056 14 R CA -0.270 55.736 56.100 -0.157 0.000 0.901 14 R CB 1.052 31.295 30.300 -0.094 0.000 1.039 14 R HN 0.575 nan 8.270 nan 0.000 0.456 15 V N 4.581 124.412 119.914 -0.138 0.000 2.481 15 V HA 0.338 4.456 4.120 -0.003 0.000 0.286 15 V C 0.549 176.662 176.094 0.033 0.000 1.042 15 V CA -0.403 61.855 62.300 -0.071 0.000 0.928 15 V CB 1.455 33.269 31.823 -0.015 0.000 0.986 15 V HN 0.991 nan 8.190 nan 0.000 0.462 16 T N 0.189 114.798 114.554 0.092 0.000 2.888 16 T HA 0.283 4.631 4.350 -0.003 0.000 0.288 16 T C 0.787 175.608 174.700 0.202 0.000 1.063 16 T CA -0.545 61.638 62.100 0.138 0.000 1.010 16 T CB 1.409 70.354 68.868 0.128 0.000 1.214 16 T HN 0.699 nan 8.240 nan 0.000 0.533 17 W N 1.115 122.435 121.300 0.032 0.000 2.290 17 W HA -0.196 4.463 4.660 -0.002 0.000 0.318 17 W C 1.784 178.331 176.519 0.047 0.000 1.248 17 W CA 2.258 59.624 57.345 0.035 0.000 1.263 17 W CB -0.973 28.498 29.460 0.018 0.000 1.147 17 W HN 0.915 nan 8.180 nan 0.000 0.494 18 G N -0.261 108.627 108.800 0.147 0.000 2.598 18 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.215 18 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.215 18 G C 0.999 175.892 174.900 -0.012 0.000 1.131 18 G CA 0.821 45.929 45.100 0.013 0.000 0.785 18 G HN 0.239 nan 8.290 nan 0.000 0.539 19 D N -0.313 120.113 120.400 0.043 0.000 2.355 19 D HA 0.050 4.688 4.640 -0.003 0.000 0.218 19 D C 0.686 177.118 176.300 0.219 0.000 1.004 19 D CA 0.236 54.306 54.000 0.118 0.000 0.880 19 D CB 0.232 41.187 40.800 0.258 0.000 0.911 19 D HN 0.160 nan 8.370 nan 0.000 0.528 20 C N 2.134 121.451 119.300 0.028 0.000 2.366 20 C HA 0.339 4.798 4.460 -0.003 0.000 0.345 20 C C 0.506 175.408 174.990 -0.147 0.000 1.209 20 C CA -1.087 57.909 59.018 -0.036 0.000 2.050 20 C CB 1.307 28.981 27.740 -0.110 0.000 2.359 20 C HN 0.321 nan 8.230 nan 0.000 0.527 21 D N 1.603 121.944 120.400 -0.097 0.000 2.478 21 D HA 0.346 4.984 4.640 -0.003 0.000 0.263 21 D C -2.256 173.945 176.300 -0.165 0.000 1.153 21 D CA -1.862 52.043 54.000 -0.157 0.000 1.038 21 D CB -0.233 40.501 40.800 -0.109 0.000 1.120 21 D HN 0.147 nan 8.370 nan 0.000 0.564 22 P HA 0.070 nan 4.420 nan 0.000 0.231 22 P C 0.627 177.884 177.300 -0.071 0.000 1.158 22 P CA 1.171 64.199 63.100 -0.119 0.000 0.763 22 P CB -0.004 31.640 31.700 -0.094 0.000 0.805 23 A N -0.225 122.563 122.820 -0.053 0.000 2.238 23 A HA 0.042 4.361 4.320 -0.003 0.000 0.208 23 A C 0.797 178.372 177.584 -0.014 0.000 1.177 23 A CA 0.220 52.244 52.037 -0.022 0.000 0.804 23 A CB -0.823 18.172 19.000 -0.007 0.000 0.823 23 A HN 0.108 nan 8.150 nan 0.000 0.482 24 K N -1.303 119.072 120.400 -0.040 0.000 3.291 24 K HA -0.176 4.142 4.320 -0.003 0.000 0.290 24 K C -0.151 176.457 176.600 0.013 0.000 1.235 24 K CA 1.144 57.417 56.287 -0.022 0.000 0.848 24 K CB -2.459 30.051 32.500 0.017 0.000 1.295 24 K HN 0.854 nan 8.250 nan 0.000 0.497 25 I N -4.311 116.268 120.570 0.014 0.000 3.074 25 I HA 0.711 4.879 4.170 -0.003 0.000 0.310 25 I C -0.065 176.095 176.117 0.071 0.000 1.153 25 I CA -1.426 59.906 61.300 0.053 0.000 0.993 25 I CB 1.956 39.988 38.000 0.053 0.000 1.237 25 I HN -0.048 nan 8.210 nan 0.000 0.443 26 A N 2.622 125.517 122.820 0.124 0.000 2.548 26 A HA 0.113 4.432 4.320 -0.003 0.000 0.247 26 A C -0.538 177.117 177.584 0.119 0.000 1.067 26 A CA 0.236 52.385 52.037 0.186 0.000 0.757 26 A CB -0.410 18.762 19.000 0.286 0.000 0.996 26 A HN 0.646 nan 8.150 nan 0.000 0.504 27 Y N 3.239 123.525 120.300 -0.024 0.000 2.620 27 Y HA 0.077 4.625 4.550 -0.002 0.000 0.330 27 Y C 1.681 177.401 175.900 -0.300 0.000 1.186 27 Y CA 0.989 58.973 58.100 -0.193 0.000 1.467 27 Y CB 0.158 38.432 38.460 -0.311 0.000 1.262 27 Y HN 0.842 nan 8.280 nan 0.000 0.550 28 T N 4.080 118.196 114.554 -0.730 0.000 2.685 28 T HA -0.222 4.127 4.350 -0.003 0.000 0.268 28 T C 1.975 176.135 174.700 -0.901 0.000 1.034 28 T CA 1.895 63.484 62.100 -0.852 0.000 1.149 28 T CB -0.694 67.684 68.868 -0.817 0.000 0.860 28 T HN 0.963 nan 8.240 nan 0.000 0.449 29 G N 0.882 108.798 108.800 -1.475 0.000 2.485 29 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.221 29 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.221 29 G C 1.278 175.816 174.900 -0.604 0.000 1.115 29 G CA 0.836 45.338 45.100 -0.997 0.000 0.751 29 G HN 0.556 nan 8.290 nan 0.000 0.567 30 H N -0.423 118.373 119.070 -0.456 0.000 2.562 30 H HA 0.250 4.804 4.556 -0.002 0.000 0.267 30 H C 2.576 177.382 175.328 -0.870 0.000 0.959 30 H CA -0.027 55.676 56.048 -0.575 0.000 1.204 30 H CB 0.037 29.430 29.762 -0.615 0.000 1.430 30 H HN 0.292 nan 8.280 nan 0.000 0.545 31 L N 0.710 121.616 121.223 -0.529 0.000 2.056 31 L HA -0.075 4.263 4.340 -0.003 0.000 0.207 31 L C -0.416 176.276 176.870 -0.297 0.000 1.078 31 L CA 1.057 55.643 54.840 -0.423 0.000 0.749 31 L CB -1.439 40.435 42.059 -0.309 0.000 0.901 31 L HN 0.191 nan 8.230 nan 0.000 0.433 32 P HA -0.179 nan 4.420 nan 0.000 0.217 32 P C 1.505 178.741 177.300 -0.106 0.000 1.150 32 P CA 1.216 64.268 63.100 -0.080 0.000 0.832 32 P CB -0.068 31.599 31.700 -0.054 0.000 0.787 33 R N -0.912 119.500 120.500 -0.146 0.000 2.083 33 R HA -0.164 4.175 4.340 -0.003 0.000 0.237 33 R C 1.933 178.291 176.300 0.096 0.000 1.137 33 R CA 1.666 57.730 56.100 -0.060 0.000 0.951 33 R CB -0.794 29.459 30.300 -0.079 0.000 0.851 33 R HN 0.024 nan 8.270 nan 0.000 0.434 34 F N 0.739 120.721 119.950 0.053 0.000 2.102 34 F HA -0.049 4.476 4.527 -0.002 0.000 0.298 34 F C 2.573 178.429 175.800 0.095 0.000 1.105 34 F CA 0.866 58.933 58.000 0.112 0.000 1.239 34 F CB -1.328 37.781 39.000 0.183 0.000 0.991 34 F HN 0.189 nan 8.300 nan 0.000 0.474 35 A N -0.049 122.893 122.820 0.205 0.000 1.908 35 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 35 A C 2.175 179.628 177.584 -0.219 0.000 1.181 35 A CA 1.528 53.559 52.037 -0.010 0.000 0.627 35 A CB -1.069 17.804 19.000 -0.211 0.000 0.818 35 A HN 0.270 nan 8.150 nan 0.000 0.445 36 L N -0.246 120.858 121.223 -0.199 0.000 2.141 36 L HA -0.112 4.227 4.340 -0.003 0.000 0.209 36 L C 2.378 179.247 176.870 -0.002 0.000 1.094 36 L CA 2.117 56.910 54.840 -0.077 0.000 0.763 36 L CB -0.696 41.363 42.059 0.001 0.000 0.908 36 L HN 0.655 nan 8.230 nan 0.000 0.437 37 E N -0.363 119.857 120.200 0.033 0.000 2.110 37 E HA -0.247 4.101 4.350 -0.003 0.000 0.193 37 E C 2.181 178.630 176.600 -0.251 0.000 0.988 37 E CA 1.151 57.530 56.400 -0.034 0.000 0.804 37 E CB 0.028 29.803 29.700 0.124 0.000 0.745 37 E HN 0.458 nan 8.360 nan 0.000 0.458 38 A N 1.035 123.794 122.820 -0.103 0.000 1.898 38 A HA -0.138 4.181 4.320 -0.003 0.000 0.216 38 A C 2.156 179.686 177.584 -0.090 0.000 1.181 38 A CA 1.295 53.300 52.037 -0.053 0.000 0.620 38 A CB -0.569 18.536 19.000 0.175 0.000 0.819 38 A HN 0.338 nan 8.150 nan 0.000 0.442 39 I N -0.372 120.047 120.570 -0.251 0.000 2.226 39 I HA -0.237 3.932 4.170 -0.003 0.000 0.245 39 I C 2.307 178.106 176.117 -0.530 0.000 1.100 39 I CA 1.588 62.594 61.300 -0.491 0.000 1.374 39 I CB -0.428 37.265 38.000 -0.512 0.000 1.057 39 I HN 0.310 nan 8.210 nan 0.000 0.413 40 D N 1.272 121.203 120.400 -0.781 0.000 2.116 40 D HA -0.206 4.433 4.640 -0.003 0.000 0.193 40 D C 2.196 178.294 176.300 -0.336 0.000 0.998 40 D CA 1.808 55.309 54.000 -0.832 0.000 0.836 40 D CB 0.101 40.529 40.800 -0.621 0.000 0.951 40 D HN 0.332 nan 8.370 nan 0.000 0.449 41 A N -0.359 122.287 122.820 -0.290 0.000 1.972 41 A HA -0.153 4.166 4.320 -0.003 0.000 0.219 41 A C 2.199 179.659 177.584 -0.207 0.000 1.169 41 A CA 1.371 53.310 52.037 -0.164 0.000 0.635 41 A CB -1.275 17.592 19.000 -0.221 0.000 0.810 41 A HN 0.517 nan 8.150 nan 0.000 0.446 42 W N -0.663 120.403 121.300 -0.389 0.000 2.355 42 W HA -0.190 4.469 4.660 -0.001 0.000 0.309 42 W C 1.906 178.150 176.519 -0.457 0.000 1.206 42 W CA 1.858 58.822 57.345 -0.636 0.000 1.284 42 W CB -0.391 28.805 29.460 -0.440 0.000 1.145 42 W HN 0.454 nan 8.180 nan 0.000 0.502 43 W N 0.190 121.525 121.300 0.058 0.000 2.338 43 W HA -0.213 4.445 4.660 -0.003 0.000 0.304 43 W C 2.840 179.304 176.519 -0.092 0.000 1.212 43 W CA 1.693 59.075 57.345 0.062 0.000 1.264 43 W CB -1.047 28.399 29.460 -0.023 0.000 1.142 43 W HN -0.305 nan 8.180 nan 0.000 0.512 44 S N -0.066 115.652 115.700 0.031 0.000 2.370 44 S HA -0.267 4.202 4.470 -0.003 0.000 0.226 44 S C 1.603 176.049 174.600 -0.255 0.000 1.033 44 S CA 1.871 60.036 58.200 -0.059 0.000 1.011 44 S CB -0.401 62.751 63.200 -0.081 0.000 0.852 44 S HN 0.292 nan 8.310 nan 0.000 0.457 45 E N 0.097 119.950 120.200 -0.578 0.000 2.047 45 E HA -0.100 4.248 4.350 -0.003 0.000 0.191 45 E C 1.260 177.270 176.600 -0.984 0.000 0.987 45 E CA 1.406 57.253 56.400 -0.922 0.000 0.799 45 E CB -0.153 28.570 29.700 -1.628 0.000 0.752 45 E HN 0.654 nan 8.360 nan 0.000 0.449 46 Y N -1.882 118.019 120.300 -0.665 0.000 2.481 46 Y HA 0.200 4.749 4.550 -0.002 0.000 0.258 46 Y C 2.118 177.917 175.900 -0.167 0.000 1.103 46 Y CA 0.808 58.574 58.100 -0.557 0.000 1.287 46 Y CB 0.251 38.038 38.460 -1.120 0.000 1.108 46 Y HN 0.262 nan 8.280 nan 0.000 0.529 47 H N -0.883 118.212 119.070 0.041 0.000 2.481 47 H HA 0.464 5.019 4.556 -0.002 0.000 0.291 47 H C 0.400 175.848 175.328 0.200 0.000 1.009 47 H CA 1.258 57.442 56.048 0.227 0.000 1.282 47 H CB 1.233 31.299 29.762 0.506 0.000 1.457 47 H HN 0.224 nan 8.280 nan 0.000 0.525 48 G N 0.926 109.773 108.800 0.078 0.000 2.358 48 G HA2 0.110 4.069 3.960 -0.003 0.000 0.303 48 G HA3 0.110 4.069 3.960 -0.003 0.000 0.303 48 G C -3.176 171.710 174.900 -0.024 0.000 1.537 48 G CA -1.014 44.050 45.100 -0.061 0.000 0.928 48 G HN -0.051 nan 8.290 nan 0.000 0.656 49 P HA 0.335 nan 4.420 nan 0.000 0.264 49 P C 1.147 178.410 177.300 -0.060 0.000 1.183 49 P CA 2.093 65.131 63.100 -0.104 0.000 0.763 49 P CB 0.868 32.490 31.700 -0.130 0.000 0.807 50 G N 1.598 110.418 108.800 0.033 0.000 2.176 50 G HA2 -0.009 3.950 3.960 -0.003 0.000 0.232 50 G HA3 -0.009 3.950 3.960 -0.003 0.000 0.232 50 G C 0.710 175.748 174.900 0.230 0.000 0.986 50 G CA 0.217 45.399 45.100 0.135 0.000 0.643 50 G HN 0.931 nan 8.290 nan 0.000 0.522 51 G N -0.378 108.537 108.800 0.193 0.000 2.614 51 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.303 51 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.303 51 G C 1.242 176.253 174.900 0.184 0.000 1.270 51 G CA 1.150 46.334 45.100 0.140 0.000 0.988 51 G HN 0.808 nan 8.290 nan 0.000 0.551 52 W N -0.313 121.046 121.300 0.097 0.000 2.342 52 W HA -0.029 4.629 4.660 -0.002 0.000 0.297 52 W C 2.310 178.855 176.519 0.044 0.000 1.213 52 W CA 1.494 58.811 57.345 -0.046 0.000 1.251 52 W CB -1.217 28.224 29.460 -0.032 0.000 1.136 52 W HN 0.548 nan 8.180 nan 0.000 0.526 53 Y N 0.456 120.904 120.300 0.246 0.000 2.128 53 Y HA -0.351 4.197 4.550 -0.003 0.000 0.284 53 Y C 2.996 178.993 175.900 0.161 0.000 1.154 53 Y CA 2.723 60.922 58.100 0.165 0.000 1.149 53 Y CB -0.940 37.608 38.460 0.146 0.000 0.976 53 Y HN -0.046 nan 8.280 nan 0.000 0.505 54 H N -0.387 118.868 119.070 0.308 0.000 2.321 54 H HA -0.184 4.370 4.556 -0.002 0.000 0.300 54 H C 2.071 177.491 175.328 0.153 0.000 1.087 54 H CA 2.177 58.353 56.048 0.213 0.000 1.319 54 H CB -0.686 29.218 29.762 0.238 0.000 1.379 54 H HN 0.398 nan 8.280 nan 0.000 0.501 55 L N 0.642 121.850 121.223 -0.025 0.000 2.012 55 L HA -0.129 4.210 4.340 -0.003 0.000 0.210 55 L C 2.485 179.247 176.870 -0.179 0.000 1.073 55 L CA 2.513 57.220 54.840 -0.220 0.000 0.748 55 L CB -0.787 41.055 42.059 -0.362 0.000 0.891 55 L HN 0.558 nan 8.230 nan 0.000 0.431 56 E N -0.905 119.226 120.200 -0.116 0.000 2.033 56 E HA -0.162 4.187 4.350 -0.003 0.000 0.189 56 E C 2.131 178.649 176.600 -0.136 0.000 0.979 56 E CA 1.315 57.641 56.400 -0.124 0.000 0.802 56 E CB -0.244 29.383 29.700 -0.123 0.000 0.763 56 E HN 0.544 nan 8.360 nan 0.000 0.449 57 L N 0.530 121.646 121.223 -0.178 0.000 2.270 57 L HA -0.030 4.309 4.340 -0.003 0.000 0.210 57 L C 1.527 178.333 176.870 -0.107 0.000 1.104 57 L CA 0.673 55.396 54.840 -0.194 0.000 0.804 57 L CB -0.080 41.752 42.059 -0.378 0.000 0.937 57 L HN 0.157 nan 8.230 nan 0.000 0.450 58 D N -1.396 118.951 120.400 -0.089 0.000 2.431 58 D HA -0.031 4.608 4.640 -0.003 0.000 0.235 58 D C 1.948 178.206 176.300 -0.069 0.000 0.980 58 D CA 1.040 55.016 54.000 -0.040 0.000 0.912 58 D CB 0.092 40.935 40.800 0.071 0.000 1.056 58 D HN 0.090 nan 8.370 nan 0.000 0.494 59 T N 0.654 115.125 114.554 -0.138 0.000 3.065 59 T HA -0.020 4.328 4.350 -0.003 0.000 0.252 59 T C 0.576 175.255 174.700 -0.035 0.000 1.099 59 T CA 0.123 62.188 62.100 -0.059 0.000 1.063 59 T CB 0.044 68.882 68.868 -0.051 0.000 0.948 59 T HN 0.006 nan 8.240 nan 0.000 0.506 60 N N 0.720 119.386 118.700 -0.057 0.000 2.741 60 N HA -0.152 4.587 4.740 -0.003 0.000 0.250 60 N C -1.039 174.455 175.510 -0.026 0.000 1.115 60 N CA 0.275 53.303 53.050 -0.038 0.000 0.724 60 N CB -1.644 36.834 38.487 -0.014 0.000 1.090 60 N HN 0.235 nan 8.380 nan 0.000 0.558 61 V N 0.008 119.891 119.914 -0.051 0.000 2.378 61 V HA 0.772 4.890 4.120 -0.003 0.000 0.288 61 V C 1.130 177.171 176.094 -0.089 0.000 1.016 61 V CA -0.236 62.046 62.300 -0.030 0.000 0.840 61 V CB 1.474 33.291 31.823 -0.011 0.000 0.994 61 V HN 0.298 nan 8.190 nan 0.000 0.431 62 G N 2.270 111.031 108.800 -0.065 0.000 2.412 62 G HA2 0.591 4.550 3.960 -0.003 0.000 0.318 62 G HA3 0.591 4.550 3.960 -0.003 0.000 0.318 62 G C 0.054 174.818 174.900 -0.228 0.000 1.146 62 G CA -0.148 44.869 45.100 -0.139 0.000 0.882 62 G HN 0.768 nan 8.290 nan 0.000 0.501 63 T N -0.365 113.952 114.554 -0.394 0.000 3.504 63 T HA 0.477 4.826 4.350 -0.003 0.000 0.286 63 T C -2.633 171.715 174.700 -0.587 0.000 1.530 63 T CA -1.662 60.101 62.100 -0.562 0.000 1.652 63 T CB 1.417 69.948 68.868 -0.562 0.000 0.895 63 T HN 0.342 nan 8.240 nan 0.000 0.674 64 P HA 0.266 nan 4.420 nan 0.000 0.268 64 P C -0.500 176.616 177.300 -0.306 0.000 1.205 64 P CA -0.435 62.519 63.100 -0.243 0.000 0.771 64 P CB 0.449 32.116 31.700 -0.054 0.000 0.858 65 F N 1.317 121.194 119.950 -0.121 0.000 2.443 65 F HA 0.060 4.585 4.527 -0.003 0.000 0.353 65 F C 1.760 177.542 175.800 -0.030 0.000 1.101 65 F CA 0.176 58.149 58.000 -0.045 0.000 1.226 65 F CB 0.665 39.661 39.000 -0.007 0.000 1.140 65 F HN 0.141 nan 8.300 nan 0.000 0.557 66 V N 0.200 120.189 119.914 0.126 0.000 3.612 66 V HA 0.426 4.544 4.120 -0.003 0.000 0.268 66 V C 0.193 176.337 176.094 0.082 0.000 1.365 66 V CA -0.082 62.259 62.300 0.068 0.000 1.044 66 V CB 0.039 31.866 31.823 0.006 0.000 0.820 66 V HN 0.767 nan 8.190 nan 0.000 0.444 67 R N 0.856 121.438 120.500 0.137 0.000 2.629 67 R HA 0.641 4.979 4.340 -0.003 0.000 0.266 67 R C -2.304 174.059 176.300 0.105 0.000 1.051 67 R CA -0.596 55.552 56.100 0.080 0.000 0.895 67 R CB 2.211 32.525 30.300 0.023 0.000 1.246 67 R HN 0.395 nan 8.270 nan 0.000 0.459 68 L N -0.041 121.175 121.223 -0.012 0.000 2.434 68 L HA 0.752 5.091 4.340 -0.003 0.000 0.260 68 L C -1.004 175.710 176.870 -0.261 0.000 0.983 68 L CA -0.495 54.237 54.840 -0.181 0.000 0.820 68 L CB 2.073 44.080 42.059 -0.086 0.000 1.361 68 L HN 0.853 nan 8.230 nan 0.000 0.410 72 F N 1.705 121.708 119.950 0.089 0.000 2.361 72 F HA 0.403 4.928 4.527 -0.003 0.000 0.364 72 F C 1.762 177.624 175.800 0.103 0.000 1.117 72 F CA -0.565 57.514 58.000 0.131 0.000 1.071 72 F CB 1.589 40.640 39.000 0.084 0.000 1.188 72 F HN 0.085 nan 8.300 nan 0.000 0.464 73 K N 0.628 121.178 120.400 0.250 0.000 2.335 73 K HA 0.194 4.513 4.320 -0.003 0.000 0.195 73 K C 0.355 177.039 176.600 0.140 0.000 1.058 73 K CA 0.310 56.687 56.287 0.150 0.000 0.988 73 K CB 0.790 33.350 32.500 0.100 0.000 0.880 73 K HN 0.483 nan 8.250 nan 0.000 0.513 74 S N 0.631 116.433 115.700 0.171 0.000 2.537 74 S HA 0.388 4.856 4.470 -0.003 0.000 0.271 74 S C -2.940 171.758 174.600 0.163 0.000 1.148 74 S CA -1.409 56.871 58.200 0.133 0.000 0.868 74 S CB 1.547 64.803 63.200 0.093 0.000 1.115 74 S HN -0.223 nan 8.310 nan 0.000 0.461 75 P HA 0.278 nan 4.420 nan 0.000 0.271 75 P C -1.150 176.247 177.300 0.161 0.000 1.218 75 P CA -0.434 62.747 63.100 0.134 0.000 0.780 75 P CB 0.460 32.218 31.700 0.097 0.000 0.901 76 V N 2.680 122.710 119.914 0.192 0.000 2.439 76 V HA 0.522 4.641 4.120 -0.003 0.000 0.282 76 V C 0.685 176.885 176.094 0.177 0.000 1.039 76 V CA 0.008 62.440 62.300 0.220 0.000 0.913 76 V CB 1.053 33.078 31.823 0.337 0.000 0.983 76 V HN 0.818 nan 8.190 nan 0.000 0.460 77 T N 2.459 117.106 114.554 0.154 0.000 2.865 77 T HA 0.521 4.870 4.350 -0.003 0.000 0.294 77 T C -2.587 172.172 174.700 0.097 0.000 1.119 77 T CA -2.070 60.104 62.100 0.123 0.000 1.007 77 T CB 2.329 71.258 68.868 0.102 0.000 1.225 77 T HN 0.330 nan 8.240 nan 0.000 0.515 78 P HA 0.169 nan 4.420 nan 0.000 0.242 78 P C 1.133 178.419 177.300 -0.023 0.000 1.197 78 P CA 0.168 63.297 63.100 0.048 0.000 0.765 78 P CB 0.009 31.762 31.700 0.089 0.000 0.936 79 R N -1.346 119.112 120.500 -0.070 0.000 2.235 79 R HA 0.005 4.344 4.340 -0.003 0.000 0.213 79 R C 0.494 176.412 176.300 -0.636 0.000 1.059 79 R CA 0.881 56.805 56.100 -0.294 0.000 0.997 79 R CB -0.225 29.899 30.300 -0.294 0.000 0.884 79 R HN 0.433 nan 8.270 nan 0.000 0.462 80 H N -1.004 118.075 119.070 0.014 0.000 3.016 80 H HA 0.277 4.831 4.556 -0.003 0.000 0.362 80 H C -0.199 175.116 175.328 -0.022 0.000 1.233 80 H CA -1.000 55.046 56.048 -0.003 0.000 1.124 80 H CB 1.423 31.185 29.762 0.001 0.000 1.850 80 H HN -0.153 nan 8.280 nan 0.000 0.549 81 I N 2.030 122.655 120.570 0.093 0.000 2.710 81 I HA -0.152 4.016 4.170 -0.003 0.000 0.286 81 I C 0.424 176.540 176.117 -0.001 0.000 1.181 81 I CA -0.025 61.274 61.300 -0.002 0.000 1.430 81 I CB 0.241 38.218 38.000 -0.039 0.000 1.367 81 I HN 0.129 nan 8.210 nan 0.000 0.577 82 L N 8.221 129.410 121.223 -0.056 0.000 2.268 82 L HA 0.235 4.574 4.340 -0.003 0.000 0.289 82 L C -0.248 176.576 176.870 -0.077 0.000 1.064 82 L CA 0.029 54.842 54.840 -0.045 0.000 0.824 82 L CB -0.111 41.918 42.059 -0.051 0.000 1.202 82 L HN 0.387 nan 8.230 nan 0.000 0.433 83 K N 5.258 125.630 120.400 -0.048 0.000 2.267 83 K HA 0.302 4.621 4.320 -0.003 0.000 0.282 83 K C -0.874 175.730 176.600 0.006 0.000 1.078 83 K CA -0.407 55.833 56.287 -0.079 0.000 0.903 83 K CB 0.532 33.000 32.500 -0.054 0.000 1.111 83 K HN 0.576 nan 8.250 nan 0.000 0.475 84 C N 4.271 123.558 119.300 -0.022 0.000 2.176 84 C HA 0.199 4.658 4.460 -0.003 0.000 0.329 84 C C 0.371 175.429 174.990 0.113 0.000 1.113 84 C CA -0.919 58.171 59.018 0.121 0.000 1.562 84 C CB -1.141 26.727 27.740 0.213 0.000 2.040 84 C HN 0.683 nan 8.230 nan 0.000 0.460 85 H N 2.232 121.395 119.070 0.154 0.000 2.819 85 H HA 0.246 4.800 4.556 -0.003 0.000 0.303 85 H C 0.062 175.694 175.328 0.507 0.000 1.058 85 H CA 0.520 56.728 56.048 0.266 0.000 1.471 85 H CB 0.865 30.772 29.762 0.241 0.000 1.480 85 H HN 0.526 nan 8.280 nan 0.000 0.517 86 T N 4.884 119.833 114.554 0.658 0.000 2.881 86 T HA 0.351 4.700 4.350 -0.003 0.000 0.290 86 T C -0.780 174.387 174.700 0.778 0.000 1.000 86 T CA -0.938 61.526 62.100 0.606 0.000 0.978 86 T CB 1.085 70.254 68.868 0.500 0.000 0.997 86 T HN 0.717 nan 8.240 nan 0.000 0.443 87 W N 2.888 124.331 121.300 0.238 0.000 3.248 87 W HA 0.647 5.305 4.660 -0.002 0.000 0.311 87 W C -3.330 173.170 176.519 -0.031 0.000 1.258 87 W CA -2.407 55.016 57.345 0.130 0.000 1.191 87 W CB 0.444 30.014 29.460 0.183 0.000 1.389 87 W HN 0.319 nan 8.180 nan 0.000 0.561 88 P HA 0.104 nan 4.420 nan 0.000 0.281 88 P C 0.091 177.288 177.300 -0.171 0.000 1.252 88 P CA 0.233 62.987 63.100 -0.577 0.000 0.778 88 P CB 2.216 33.473 31.700 -0.738 0.000 0.895 89 T N 2.214 116.625 114.554 -0.239 0.000 3.015 89 T HA 0.126 4.474 4.350 -0.003 0.000 0.250 89 T C 0.607 175.282 174.700 -0.042 0.000 1.057 89 T CA 0.312 62.386 62.100 -0.045 0.000 1.066 89 T CB 0.054 68.864 68.868 -0.098 0.000 0.959 89 T HN 0.632 nan 8.240 nan 0.000 0.488 90 R N -0.126 120.302 120.500 -0.120 0.000 2.664 90 R HA 0.645 4.984 4.340 -0.003 0.000 0.266 90 R C -2.369 173.866 176.300 -0.108 0.000 1.046 90 R CA -1.054 54.998 56.100 -0.080 0.000 0.885 90 R CB 0.775 31.046 30.300 -0.049 0.000 1.254 90 R HN 0.106 nan 8.270 nan 0.000 0.465 91 L N 1.513 122.702 121.223 -0.057 0.000 2.504 91 L HA 0.680 5.018 4.340 -0.003 0.000 0.265 91 L C -0.482 176.384 176.870 -0.007 0.000 0.975 91 L CA 0.091 54.916 54.840 -0.025 0.000 0.864 91 L CB 1.956 44.000 42.059 -0.025 0.000 1.212 91 L HN 0.934 nan 8.230 nan 0.000 0.416 92 G N 1.912 110.720 108.800 0.013 0.000 2.543 92 G HA2 0.349 4.308 3.960 -0.003 0.000 0.267 92 G HA3 0.349 4.308 3.960 -0.003 0.000 0.267 92 G C 0.340 175.242 174.900 0.004 0.000 1.406 92 G CA 0.370 45.475 45.100 0.008 0.000 1.048 92 G HN 0.543 nan 8.290 nan 0.000 0.548 93 T N -0.682 113.872 114.554 -0.000 0.000 2.904 93 T HA -0.050 4.298 4.350 -0.003 0.000 0.267 93 T C 2.121 176.822 174.700 0.001 0.000 1.059 93 T CA 1.721 63.812 62.100 -0.016 0.000 1.137 93 T CB -0.084 68.778 68.868 -0.011 0.000 0.879 93 T HN 0.620 nan 8.240 nan 0.000 0.467 94 K N 1.086 121.515 120.400 0.047 0.000 2.350 94 K HA 0.187 4.505 4.320 -0.003 0.000 0.196 94 K C 0.846 177.579 176.600 0.222 0.000 1.084 94 K CA 0.055 56.404 56.287 0.103 0.000 0.967 94 K CB 0.569 33.103 32.500 0.056 0.000 0.950 94 K HN 0.292 nan 8.250 nan 0.000 0.512 95 S N 0.077 115.880 115.700 0.171 0.000 2.634 95 S HA 0.568 5.036 4.470 -0.003 0.000 0.296 95 S C -0.745 173.956 174.600 0.170 0.000 1.104 95 S CA -0.963 57.337 58.200 0.167 0.000 0.920 95 S CB 1.647 64.874 63.200 0.044 0.000 1.111 95 S HN 0.288 nan 8.310 nan 0.000 0.493 96 I N 1.049 121.681 120.570 0.103 0.000 2.569 96 I HA 0.593 4.761 4.170 -0.003 0.000 0.296 96 I C -1.243 174.805 176.117 -0.115 0.000 1.028 96 I CA -0.316 60.972 61.300 -0.020 0.000 1.082 96 I CB 2.217 40.220 38.000 0.006 0.000 1.264 96 I HN 0.814 nan 8.210 nan 0.000 0.429 97 T N 6.766 121.197 114.554 -0.204 0.000 2.792 97 T HA 0.517 4.866 4.350 -0.003 0.000 0.280 97 T C -0.830 173.674 174.700 -0.328 0.000 0.990 97 T CA -0.169 61.846 62.100 -0.141 0.000 0.960 97 T CB 0.765 69.581 68.868 -0.087 0.000 0.939 97 T HN 0.220 nan 8.240 nan 0.000 0.439 98 F N 2.071 121.988 119.950 -0.055 0.000 2.450 98 F HA 0.550 5.075 4.527 -0.003 0.000 0.332 98 F C 0.969 176.676 175.800 -0.155 0.000 1.093 98 F CA -1.121 56.770 58.000 -0.181 0.000 1.003 98 F CB 1.216 40.143 39.000 -0.122 0.000 1.151 98 F HN 0.097 nan 8.300 nan 0.000 0.474 99 R N 1.870 122.144 120.500 -0.377 0.000 2.368 99 R HA 0.658 4.996 4.340 -0.003 0.000 0.302 99 R C -1.314 174.748 176.300 -0.398 0.000 1.002 99 R CA -0.708 55.037 56.100 -0.592 0.000 0.929 99 R CB 1.868 31.235 30.300 -1.554 0.000 1.073 99 R HN 0.415 nan 8.270 nan 0.000 0.464 100 V N 3.290 123.240 119.914 0.060 0.000 2.483 100 V HA 0.203 4.321 4.120 -0.003 0.000 0.297 100 V C -0.741 175.552 176.094 0.331 0.000 1.027 100 V CA -0.930 61.521 62.300 0.252 0.000 0.855 100 V CB 2.119 34.158 31.823 0.360 0.000 0.995 100 V HN 0.571 nan 8.190 nan 0.000 0.424 101 D N 3.550 124.152 120.400 0.337 0.000 2.280 101 D HA 0.520 5.159 4.640 -0.003 0.000 0.236 101 D C 0.387 176.663 176.300 -0.040 0.000 1.082 101 D CA 0.141 54.248 54.000 0.178 0.000 0.834 101 D CB 2.095 43.022 40.800 0.211 0.000 1.100 101 D HN 0.720 nan 8.370 nan 0.000 0.486 102 G N 1.052 109.450 108.800 -0.670 0.000 2.329 102 G HA2 0.488 4.447 3.960 -0.003 0.000 0.309 102 G HA3 0.488 4.447 3.960 -0.003 0.000 0.309 102 G C -0.407 174.198 174.900 -0.491 0.000 1.110 102 G CA -0.372 44.147 45.100 -0.967 0.000 0.923 102 G HN 0.309 nan 8.290 nan 0.000 0.430 103 V N 3.117 122.932 119.914 -0.165 0.000 2.540 103 V HA 0.456 4.574 4.120 -0.003 0.000 0.302 103 V C -0.284 175.787 176.094 -0.038 0.000 1.035 103 V CA -0.769 61.484 62.300 -0.079 0.000 0.873 103 V CB 1.729 33.537 31.823 -0.025 0.000 0.992 103 V HN 0.747 nan 8.190 nan 0.000 0.428 104 Q N 2.144 121.917 119.800 -0.045 0.000 2.325 104 Q HA 0.343 4.681 4.340 -0.003 0.000 0.270 104 Q C -0.506 175.392 176.000 -0.170 0.000 1.020 104 Q CA -0.610 55.165 55.803 -0.046 0.000 0.785 104 Q CB 1.745 30.506 28.738 0.039 0.000 1.259 104 Q HN 0.864 nan 8.270 nan 0.000 0.452 105 D N 1.759 121.990 120.400 -0.282 0.000 2.708 105 D HA -0.224 4.415 4.640 -0.003 0.000 0.236 105 D C 0.817 177.002 176.300 -0.191 0.000 1.146 105 D CA 1.886 55.654 54.000 -0.386 0.000 0.662 105 D CB -0.961 39.343 40.800 -0.827 0.000 1.059 105 D HN 1.076 nan 8.370 nan 0.000 0.428 106 G N -2.301 106.431 108.800 -0.115 0.000 2.212 106 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.266 106 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.266 106 G C 0.443 175.297 174.900 -0.077 0.000 0.978 106 G CA 0.351 45.402 45.100 -0.082 0.000 0.632 106 G HN 0.942 nan 8.290 nan 0.000 0.537 107 V N 1.929 121.797 119.914 -0.076 0.000 2.498 107 V HA 0.490 4.609 4.120 -0.003 0.000 0.279 107 V C 0.887 176.949 176.094 -0.052 0.000 1.048 107 V CA 0.156 62.426 62.300 -0.050 0.000 0.967 107 V CB 1.502 33.308 31.823 -0.029 0.000 0.988 107 V HN 0.263 nan 8.190 nan 0.000 0.473 108 T N 4.466 118.991 114.554 -0.048 0.000 2.738 108 T HA 0.073 4.422 4.350 -0.003 0.000 0.293 108 T C 0.974 175.663 174.700 -0.019 0.000 0.913 108 T CA -0.254 61.810 62.100 -0.059 0.000 1.103 108 T CB 0.355 69.199 68.868 -0.042 0.000 0.880 108 T HN 0.875 nan 8.240 nan 0.000 0.526 109 C N 3.321 122.592 119.300 -0.048 0.000 2.507 109 C HA 0.307 4.766 4.460 -0.003 0.000 0.280 109 C C 0.585 175.704 174.990 0.215 0.000 1.345 109 C CA -0.304 58.757 59.018 0.073 0.000 1.736 109 C CB -0.897 26.897 27.740 0.090 0.000 2.060 109 C HN 0.914 nan 8.230 nan 0.000 0.498 110 F N -0.417 119.636 119.950 0.171 0.000 2.631 110 F HA 0.706 5.232 4.527 -0.003 0.000 0.308 110 F C -1.044 174.815 175.800 0.098 0.000 1.097 110 F CA -1.844 56.242 58.000 0.143 0.000 0.952 110 F CB 0.846 40.003 39.000 0.261 0.000 1.307 110 F HN -0.136 nan 8.300 nan 0.000 0.450 111 V N 0.032 120.132 119.914 0.310 0.000 2.588 111 V HA 1.047 5.165 4.120 -0.003 0.000 0.304 111 V C -0.422 175.767 176.094 0.158 0.000 1.042 111 V CA -0.322 62.112 62.300 0.223 0.000 0.877 111 V CB 0.949 32.833 31.823 0.102 0.000 0.996 111 V HN 1.499 nan 8.190 nan 0.000 0.425 112 G N 2.348 111.270 108.800 0.203 0.000 2.563 112 G HA2 0.899 4.857 3.960 -0.003 0.000 0.302 112 G HA3 0.899 4.857 3.960 -0.003 0.000 0.302 112 G C -0.947 173.838 174.900 -0.191 0.000 1.301 112 G CA -0.444 44.623 45.100 -0.054 0.000 0.965 112 G HN 1.640 nan 8.290 nan 0.000 0.480 113 A N 0.560 123.020 122.820 -0.601 0.000 2.356 113 A HA 0.850 5.168 4.320 -0.003 0.000 0.310 113 A C -1.617 175.589 177.584 -0.630 0.000 1.075 113 A CA -0.593 51.216 52.037 -0.379 0.000 0.746 113 A CB 0.899 19.769 19.000 -0.217 0.000 1.221 113 A HN 0.605 nan 8.150 nan 0.000 0.443 114 F N 1.008 121.026 119.950 0.114 0.000 2.536 114 F HA 0.533 5.060 4.527 -0.001 0.000 0.322 114 F C 0.312 176.292 175.800 0.300 0.000 1.144 114 F CA -0.317 57.846 58.000 0.272 0.000 0.924 114 F CB 2.732 41.978 39.000 0.411 0.000 1.181 114 F HN 0.392 nan 8.300 nan 0.000 0.438 115 T N 2.793 117.564 114.554 0.361 0.000 2.792 115 T HA 0.590 4.939 4.350 -0.003 0.000 0.280 115 T C -0.647 174.068 174.700 0.025 0.000 0.990 115 T CA -0.604 61.583 62.100 0.145 0.000 0.960 115 T CB 0.753 69.657 68.868 0.059 0.000 0.939 115 T HN 0.779 nan 8.240 nan 0.000 0.439 116 C N 1.862 121.059 119.300 -0.172 0.000 2.779 116 C HA 0.962 5.420 4.460 -0.003 0.000 0.314 116 C C 0.475 175.267 174.990 -0.330 0.000 1.231 116 C CA -1.051 57.727 59.018 -0.401 0.000 1.652 116 C CB 0.243 27.497 27.740 -0.810 0.000 2.198 116 C HN 0.809 nan 8.230 nan 0.000 0.483 117 V N -1.327 118.393 119.914 -0.324 0.000 3.406 117 V HA 0.802 4.921 4.120 -0.003 0.000 0.305 117 V C -0.783 175.048 176.094 -0.439 0.000 1.136 117 V CA -0.684 61.491 62.300 -0.208 0.000 1.011 117 V CB 1.184 32.963 31.823 -0.073 0.000 1.221 117 V HN 0.801 nan 8.190 nan 0.000 0.454 118 F N 0.064 119.980 119.950 -0.057 0.000 2.508 118 F HA 0.768 5.293 4.527 -0.003 0.000 0.325 118 F C 0.532 176.298 175.800 -0.057 0.000 1.090 118 F CA -0.127 57.841 58.000 -0.053 0.000 0.945 118 F CB 2.179 41.164 39.000 -0.024 0.000 1.156 118 F HN 0.890 nan 8.300 nan 0.000 0.463 119 T N -0.545 114.068 114.554 0.098 0.000 2.916 119 T HA 0.690 5.039 4.350 -0.003 0.000 0.292 119 T C -0.567 174.175 174.700 0.070 0.000 1.055 119 T CA -0.840 61.296 62.100 0.060 0.000 1.009 119 T CB 1.409 70.307 68.868 0.050 0.000 1.118 119 T HN 0.401 nan 8.240 nan 0.000 0.497 120 I N 2.668 123.270 120.570 0.054 0.000 2.347 120 I HA 0.311 4.479 4.170 -0.003 0.000 0.294 120 I C 1.733 177.883 176.117 0.054 0.000 1.090 120 I CA -0.584 60.742 61.300 0.043 0.000 1.314 120 I CB 0.566 38.585 38.000 0.033 0.000 1.423 120 I HN 0.972 nan 8.210 nan 0.000 0.503 121 A N 5.527 128.367 122.820 0.032 0.000 1.877 121 A HA -0.224 4.095 4.320 -0.003 0.000 0.216 121 A C 1.970 179.570 177.584 0.027 0.000 1.186 121 A CA 1.979 54.031 52.037 0.026 0.000 0.620 121 A CB -0.393 18.588 19.000 -0.032 0.000 0.822 121 A HN 0.832 nan 8.150 nan 0.000 0.443 122 D N -0.680 119.725 120.400 0.008 0.000 2.312 122 D HA -0.140 4.498 4.640 -0.003 0.000 0.211 122 D C 1.578 177.896 176.300 0.029 0.000 0.964 122 D CA 1.252 55.252 54.000 -0.000 0.000 0.877 122 D CB -0.530 40.264 40.800 -0.010 0.000 0.924 122 D HN 0.628 nan 8.370 nan 0.000 0.515 123 Q N -1.491 118.345 119.800 0.060 0.000 2.352 123 Q HA 0.143 4.481 4.340 -0.003 0.000 0.212 123 Q C -0.181 175.919 176.000 0.166 0.000 0.888 123 Q CA -0.449 55.403 55.803 0.080 0.000 0.934 123 Q CB 0.199 28.967 28.738 0.050 0.000 1.093 123 Q HN 0.083 nan 8.270 nan 0.000 0.523 124 F N 1.882 121.814 119.950 -0.031 0.000 3.004 124 F HA -0.296 4.230 4.527 -0.002 0.000 0.264 124 F C -0.284 175.500 175.800 -0.026 0.000 0.979 124 F CA 0.973 58.952 58.000 -0.035 0.000 0.896 124 F CB -0.858 38.121 39.000 -0.036 0.000 0.813 124 F HN -0.072 nan 8.300 nan 0.000 0.804 125 K N 1.231 121.638 120.400 0.011 0.000 2.345 125 K HA 0.576 4.894 4.320 -0.003 0.000 0.255 125 K C 0.199 176.767 176.600 -0.054 0.000 0.934 125 K CA -0.482 55.769 56.287 -0.060 0.000 0.801 125 K CB 1.470 33.963 32.500 -0.013 0.000 1.137 125 K HN 0.053 nan 8.250 nan 0.000 0.424 126 S N 2.727 118.377 115.700 -0.084 0.000 2.568 126 S HA 0.006 4.475 4.470 -0.003 0.000 0.282 126 S C -0.509 174.092 174.600 0.001 0.000 1.338 126 S CA -0.266 57.910 58.200 -0.041 0.000 1.045 126 S CB 0.600 63.769 63.200 -0.052 0.000 0.873 126 S HN 0.639 nan 8.310 nan 0.000 0.516 127 Q N 0.785 120.610 119.800 0.043 0.000 2.456 127 Q HA 0.631 4.970 4.340 -0.003 0.000 0.284 127 Q C -3.274 172.754 176.000 0.046 0.000 1.061 127 Q CA -2.442 53.382 55.803 0.035 0.000 0.799 127 Q CB 0.849 29.606 28.738 0.031 0.000 1.445 127 Q HN 0.217 nan 8.270 nan 0.000 0.411 128 P HA 0.084 nan 4.420 nan 0.000 0.270 128 P C -0.815 176.382 177.300 -0.171 0.000 1.223 128 P CA -0.082 62.991 63.100 -0.044 0.000 0.785 128 P CB 0.299 31.968 31.700 -0.051 0.000 0.923 129 A N 3.351 125.955 122.820 -0.361 0.000 2.545 129 A HA 0.227 4.545 4.320 -0.003 0.000 0.253 129 A C -1.930 175.387 177.584 -0.444 0.000 1.074 129 A CA -0.625 50.882 52.037 -0.883 0.000 0.760 129 A CB -1.523 16.975 19.000 -0.836 0.000 1.005 129 A HN 0.386 nan 8.150 nan 0.000 0.506 130 P HA 0.074 nan 4.420 nan 0.000 0.268 130 P C 0.158 177.412 177.300 -0.077 0.000 1.205 130 P CA -0.197 62.824 63.100 -0.132 0.000 0.771 130 P CB 0.606 32.280 31.700 -0.044 0.000 0.858 131 D N 0.554 120.946 120.400 -0.012 0.000 2.149 131 D HA -0.212 4.427 4.640 -0.003 0.000 0.198 131 D C 1.585 177.944 176.300 0.098 0.000 0.990 131 D CA 1.684 55.700 54.000 0.026 0.000 0.839 131 D CB -0.556 40.266 40.800 0.038 0.000 0.948 131 D HN 0.576 nan 8.370 nan 0.000 0.460 132 H N 0.500 119.592 119.070 0.037 0.000 2.389 132 H HA 0.033 4.588 4.556 -0.002 0.000 0.299 132 H C 2.135 177.544 175.328 0.135 0.000 1.081 132 H CA 1.073 57.171 56.048 0.084 0.000 1.345 132 H CB -0.419 29.404 29.762 0.101 0.000 1.393 132 H HN 0.084 nan 8.280 nan 0.000 0.520 133 L N -0.204 121.026 121.223 0.012 0.000 2.056 133 L HA -0.111 4.227 4.340 -0.003 0.000 0.207 133 L C 2.809 179.720 176.870 0.068 0.000 1.078 133 L CA 1.428 56.301 54.840 0.055 0.000 0.749 133 L CB -0.456 41.697 42.059 0.156 0.000 0.901 133 L HN 0.256 nan 8.230 nan 0.000 0.433 134 R N 0.710 121.217 120.500 0.011 0.000 2.103 134 R HA -0.217 4.122 4.340 -0.003 0.000 0.242 134 R C 2.277 178.598 176.300 0.036 0.000 1.142 134 R CA 1.630 57.736 56.100 0.010 0.000 0.960 134 R CB -0.240 30.044 30.300 -0.026 0.000 0.858 134 R HN 0.338 nan 8.270 nan 0.000 0.439 135 A N 0.953 123.800 122.820 0.045 0.000 1.933 135 A HA -0.098 4.220 4.320 -0.003 0.000 0.218 135 A C 2.175 179.791 177.584 0.052 0.000 1.175 135 A CA 1.212 53.283 52.037 0.057 0.000 0.628 135 A CB -0.385 18.682 19.000 0.112 0.000 0.814 135 A HN 0.365 nan 8.150 nan 0.000 0.444 136 L N -1.119 120.135 121.223 0.052 0.000 2.179 136 L HA -0.053 4.285 4.340 -0.003 0.000 0.208 136 L C 2.326 179.318 176.870 0.203 0.000 1.096 136 L CA 0.852 55.758 54.840 0.110 0.000 0.779 136 L CB -0.441 41.692 42.059 0.124 0.000 0.922 136 L HN 0.341 nan 8.230 nan 0.000 0.443 137 I N -0.410 120.284 120.570 0.206 0.000 2.339 137 I HA -0.160 4.009 4.170 -0.003 0.000 0.245 137 I C 2.382 178.585 176.117 0.144 0.000 1.096 137 I CA 0.881 62.340 61.300 0.266 0.000 1.408 137 I CB -0.155 37.931 38.000 0.144 0.000 1.092 137 I HN 0.157 nan 8.210 nan 0.000 0.423 138 E N 0.866 121.094 120.200 0.047 0.000 2.160 138 E HA -0.203 4.146 4.350 -0.003 0.000 0.195 138 E C -0.687 175.878 176.600 -0.059 0.000 0.991 138 E CA 1.188 57.586 56.400 -0.003 0.000 0.810 138 E CB -0.925 28.769 29.700 -0.009 0.000 0.742 138 E HN 0.444 nan 8.360 nan 0.000 0.466 139 P HA -0.144 nan 4.420 nan 0.000 0.223 139 P C 0.570 177.625 177.300 -0.409 0.000 1.144 139 P CA 1.148 64.061 63.100 -0.312 0.000 0.783 139 P CB 0.095 31.515 31.700 -0.468 0.000 0.771 140 H N -2.052 117.026 119.070 0.014 0.000 2.586 140 H HA 0.248 4.802 4.556 -0.003 0.000 0.273 140 H C 0.795 176.182 175.328 0.099 0.000 0.997 140 H CA -0.192 55.887 56.048 0.053 0.000 1.177 140 H CB 0.239 30.058 29.762 0.095 0.000 1.471 140 H HN 0.203 nan 8.280 nan 0.000 0.538 141 I N 5.073 125.716 120.570 0.122 0.000 2.379 141 I HA 0.086 4.254 4.170 -0.003 0.000 0.290 141 I C -1.812 174.358 176.117 0.088 0.000 1.063 141 I CA -1.676 59.689 61.300 0.109 0.000 1.351 141 I CB 0.877 38.901 38.000 0.039 0.000 1.410 141 I HN -0.127 nan 8.210 nan 0.000 0.505 142 P HA 0.205 nan 4.420 nan 0.000 0.274 142 P C -0.168 177.161 177.300 0.048 0.000 1.237 142 P CA -0.405 62.727 63.100 0.055 0.000 0.793 142 P CB 0.723 32.432 31.700 0.016 0.000 0.977 143 A N 0.000 122.833 122.820 0.022 0.000 2.254 143 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 143 A CA 0.000 52.048 52.037 0.018 0.000 0.836 143 A CB 0.000 19.004 19.000 0.006 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486