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 2xr8_1_J DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.844 175.800 0.073 0.000 0.967 9 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 9 F CB 0.000 38.825 39.000 -0.292 0.000 1.145 10 K N 0.314 120.842 120.400 0.213 0.000 2.279 10 K HA 0.610 4.930 4.320 -0.000 0.000 0.238 10 K C -0.740 175.968 176.600 0.181 0.000 1.084 10 K CA -0.853 55.532 56.287 0.163 0.000 0.885 10 K CB 1.641 34.187 32.500 0.076 0.000 1.319 10 K HN 0.621 nan 8.250 nan 0.000 0.494 11 T N 1.720 116.363 114.554 0.147 0.000 2.849 11 T HA -0.074 4.276 4.350 -0.000 0.000 0.289 11 T C 0.347 175.157 174.700 0.183 0.000 1.010 11 T CA 0.238 62.452 62.100 0.190 0.000 1.161 11 T CB -0.446 68.510 68.868 0.147 0.000 0.989 11 T HN 0.287 nan 8.240 nan 0.000 0.523 12 F N 2.990 123.040 119.950 0.167 0.000 2.602 12 F HA 0.025 4.551 4.527 -0.000 0.000 0.385 12 F C 0.995 176.845 175.800 0.083 0.000 1.063 12 F CA -0.345 57.755 58.000 0.166 0.000 1.233 12 F CB 0.153 39.293 39.000 0.234 0.000 1.067 12 F HN 0.574 nan 8.300 nan 0.000 0.564 13 E N 7.554 127.388 120.200 -0.611 0.000 1.775 13 E HA -0.005 4.345 4.350 -0.000 0.000 0.266 13 E C -0.975 175.338 176.600 -0.477 0.000 1.191 13 E CA -0.309 55.752 56.400 -0.565 0.000 1.048 13 E CB -0.108 29.325 29.700 -0.445 0.000 1.081 13 E HN 0.532 nan 8.360 nan 0.000 0.434 14 W N 3.822 125.077 121.300 -0.075 0.000 2.190 14 W HA 0.339 4.999 4.660 -0.000 0.000 0.330 14 W C -2.263 174.275 176.519 0.032 0.000 1.299 14 W CA -2.603 54.794 57.345 0.086 0.000 1.215 14 W CB -0.284 29.296 29.460 0.201 0.000 1.147 14 W HN 0.160 nan 8.180 nan 0.000 0.563 15 P HA 0.077 nan 4.420 nan 0.000 0.278 15 P C 0.723 178.194 177.300 0.285 0.000 1.238 15 P CA -0.040 63.169 63.100 0.182 0.000 0.794 15 P CB 1.618 33.409 31.700 0.152 0.000 0.955 16 S N 1.585 117.400 115.700 0.191 0.000 2.368 16 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 16 S C 0.999 175.692 174.600 0.156 0.000 1.030 16 S CA 0.801 59.122 58.200 0.201 0.000 0.999 16 S CB -0.600 62.675 63.200 0.124 0.000 0.844 16 S HN 0.410 nan 8.310 nan 0.000 0.459 17 K N 3.168 123.640 120.400 0.119 0.000 2.336 17 K HA 0.507 4.827 4.320 -0.000 0.000 0.290 17 K C -0.130 176.535 176.600 0.109 0.000 1.067 17 K CA 0.177 56.522 56.287 0.096 0.000 0.962 17 K CB 0.012 32.558 32.500 0.077 0.000 1.008 17 K HN 0.400 nan 8.250 nan 0.000 0.467 18 A N 3.726 126.601 122.820 0.092 0.000 2.445 18 A HA 0.486 4.806 4.320 -0.000 0.000 0.242 18 A C 0.018 177.642 177.584 0.066 0.000 1.075 18 A CA -0.044 52.041 52.037 0.080 0.000 0.777 18 A CB 0.117 19.145 19.000 0.045 0.000 1.013 18 A HN 0.911 nan 8.150 nan 0.000 0.493 19 A N 1.983 124.840 122.820 0.063 0.000 2.540 19 A HA 0.479 4.799 4.320 -0.000 0.000 0.239 19 A C 1.076 178.669 177.584 0.014 0.000 1.061 19 A CA 0.329 52.389 52.037 0.037 0.000 0.758 19 A CB -0.483 18.521 19.000 0.007 0.000 0.991 19 A HN 1.868 nan 8.150 nan 0.000 0.502 20 G N 0.689 109.497 108.800 0.013 0.000 2.559 20 G HA2 0.303 4.262 3.960 -0.000 0.000 0.235 20 G HA3 0.303 4.262 3.960 -0.000 0.000 0.235 20 G C 0.932 175.827 174.900 -0.007 0.000 1.266 20 G CA -0.320 44.785 45.100 0.009 0.000 0.847 20 G HN 0.763 nan 8.290 nan 0.000 0.583 21 L N 0.242 121.465 121.223 -0.001 0.000 2.042 21 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 21 L C 2.788 179.652 176.870 -0.009 0.000 1.076 21 L CA 1.856 56.694 54.840 -0.003 0.000 0.749 21 L CB -0.337 41.725 42.059 0.005 0.000 0.893 21 L HN 0.782 nan 8.230 nan 0.000 0.432 22 E N 0.243 120.440 120.200 -0.005 0.000 2.051 22 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 22 E C 2.188 178.775 176.600 -0.021 0.000 0.991 22 E CA 1.220 57.618 56.400 -0.003 0.000 0.799 22 E CB -0.039 29.666 29.700 0.007 0.000 0.748 22 E HN 0.273 nan 8.360 nan 0.000 0.449 23 L N 1.251 122.446 121.223 -0.046 0.000 2.046 23 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 23 L C 2.413 179.186 176.870 -0.162 0.000 1.077 23 L CA 1.955 56.723 54.840 -0.120 0.000 0.747 23 L CB -0.681 41.275 42.059 -0.172 0.000 0.896 23 L HN 0.120 nan 8.230 nan 0.000 0.432 24 Q N 0.100 119.833 119.800 -0.111 0.000 2.077 24 Q HA -0.289 4.051 4.340 -0.000 0.000 0.206 24 Q C 2.192 178.137 176.000 -0.093 0.000 0.989 24 Q CA 2.403 58.147 55.803 -0.098 0.000 0.853 24 Q CB -0.685 28.024 28.738 -0.048 0.000 0.907 24 Q HN 0.694 nan 8.270 nan 0.000 0.418 25 N N -0.525 118.141 118.700 -0.056 0.000 2.188 25 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 25 N C 1.431 176.909 175.510 -0.054 0.000 1.018 25 N CA 1.236 54.265 53.050 -0.035 0.000 0.858 25 N CB 0.050 38.540 38.487 0.004 0.000 0.989 25 N HN 0.413 nan 8.380 nan 0.000 0.426 26 E N 0.443 120.616 120.200 -0.046 0.000 2.038 26 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 26 E C 2.109 178.635 176.600 -0.125 0.000 1.000 26 E CA 0.962 57.373 56.400 0.019 0.000 0.803 26 E CB 0.053 29.833 29.700 0.132 0.000 0.750 26 E HN 0.352 nan 8.360 nan 0.000 0.448 27 I N 1.324 121.678 120.570 -0.360 0.000 2.226 27 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 27 I C 2.186 178.080 176.117 -0.371 0.000 1.100 27 I CA 1.432 62.393 61.300 -0.565 0.000 1.374 27 I CB -1.105 36.576 38.000 -0.532 0.000 1.057 27 I HN 0.171 nan 8.210 nan 0.000 0.413 28 E N 0.374 120.402 120.200 -0.286 0.000 2.058 28 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 28 E C 2.209 178.312 176.600 -0.829 0.000 0.997 28 E CA 1.030 57.157 56.400 -0.455 0.000 0.801 28 E CB -0.010 29.503 29.700 -0.311 0.000 0.746 28 E HN 0.459 nan 8.360 nan 0.000 0.450 29 Q N -0.182 119.387 119.800 -0.386 0.000 2.119 29 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 29 Q C 2.010 177.970 176.000 -0.066 0.000 0.972 29 Q CA 0.895 56.605 55.803 -0.156 0.000 0.847 29 Q CB -0.391 28.367 28.738 0.033 0.000 0.903 29 Q HN 0.305 nan 8.270 nan 0.000 0.433 30 F N 0.535 120.349 119.950 -0.226 0.000 2.095 30 F HA -0.276 4.250 4.527 -0.000 0.000 0.298 30 F C 1.815 177.527 175.800 -0.147 0.000 1.104 30 F CA 1.345 59.231 58.000 -0.190 0.000 1.232 30 F CB -0.436 38.342 39.000 -0.370 0.000 0.987 30 F HN -0.013 nan 8.300 nan 0.000 0.475 31 Y N -0.697 119.425 120.300 -0.297 0.000 2.224 31 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 31 Y C 2.330 178.171 175.900 -0.099 0.000 1.146 31 Y CA 1.393 59.323 58.100 -0.283 0.000 1.182 31 Y CB -1.322 37.050 38.460 -0.148 0.000 0.983 31 Y HN 0.135 nan 8.280 nan 0.000 0.524 32 Y N -0.509 119.832 120.300 0.068 0.000 2.293 32 Y HA -0.117 4.432 4.550 -0.000 0.000 0.291 32 Y C 2.344 178.235 175.900 -0.016 0.000 1.137 32 Y CA 0.543 58.664 58.100 0.034 0.000 1.202 32 Y CB -0.894 37.594 38.460 0.046 0.000 0.990 32 Y HN 0.048 nan 8.280 nan 0.000 0.537 33 R N -0.021 120.528 120.500 0.082 0.000 2.073 33 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 33 R C 2.230 178.493 176.300 -0.061 0.000 1.120 33 R CA 1.138 57.243 56.100 0.008 0.000 0.967 33 R CB -0.266 30.034 30.300 -0.000 0.000 0.862 33 R HN 0.345 nan 8.270 nan 0.000 0.436 34 E N 0.881 120.969 120.200 -0.187 0.000 2.051 34 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 34 E C 1.915 178.447 176.600 -0.114 0.000 0.991 34 E CA 1.303 57.613 56.400 -0.150 0.000 0.799 34 E CB -0.013 29.522 29.700 -0.276 0.000 0.748 34 E HN 0.347 nan 8.360 nan 0.000 0.449 35 A N 1.085 123.845 122.820 -0.100 0.000 1.902 35 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 35 A C 2.144 179.681 177.584 -0.078 0.000 1.181 35 A CA 1.348 53.295 52.037 -0.150 0.000 0.623 35 A CB -0.494 18.526 19.000 0.033 0.000 0.818 35 A HN 0.246 nan 8.150 nan 0.000 0.443 36 Q N -0.292 119.515 119.800 0.012 0.000 2.096 36 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 36 Q C 2.194 178.232 176.000 0.063 0.000 0.982 36 Q CA 1.539 57.393 55.803 0.085 0.000 0.850 36 Q CB -0.488 28.282 28.738 0.053 0.000 0.901 36 Q HN 0.745 nan 8.270 nan 0.000 0.422 37 L N -0.116 121.093 121.223 -0.023 0.000 2.046 37 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 37 L C 2.461 179.211 176.870 -0.200 0.000 1.077 37 L CA 0.860 55.667 54.840 -0.056 0.000 0.747 37 L CB -0.462 41.607 42.059 0.017 0.000 0.896 37 L HN 0.165 nan 8.230 nan 0.000 0.432 38 L N -0.646 120.388 121.223 -0.316 0.000 2.072 38 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 38 L C 2.124 178.818 176.870 -0.292 0.000 1.079 38 L CA 0.918 55.472 54.840 -0.476 0.000 0.752 38 L CB -0.503 41.126 42.059 -0.716 0.000 0.906 38 L HN 0.265 nan 8.230 nan 0.000 0.436 39 D N -1.250 119.053 120.400 -0.162 0.000 2.219 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.205 39 D C 1.469 177.574 176.300 -0.325 0.000 0.970 39 D CA 1.164 55.075 54.000 -0.148 0.000 0.851 39 D CB -0.029 40.718 40.800 -0.087 0.000 0.943 39 D HN 0.414 nan 8.370 nan 0.000 0.488 40 H N -0.031 118.952 119.070 -0.144 0.000 2.487 40 H HA 0.297 4.853 4.556 -0.000 0.000 0.290 40 H C 0.166 175.370 175.328 -0.208 0.000 1.081 40 H CA -0.131 55.838 56.048 -0.131 0.000 1.116 40 H CB 0.478 30.187 29.762 -0.090 0.000 1.560 40 H HN 0.017 nan 8.280 nan 0.000 0.548 41 R N -0.054 120.253 120.500 -0.321 0.000 3.758 41 R HA -0.168 4.172 4.340 -0.000 0.000 0.299 41 R C 0.263 176.209 176.300 -0.590 0.000 1.182 41 R CA 0.524 56.230 56.100 -0.658 0.000 0.809 41 R CB -1.771 28.395 30.300 -0.224 0.000 1.249 41 R HN 0.284 nan 8.270 nan 0.000 0.497 42 A N 0.342 122.930 122.820 -0.387 0.000 3.037 42 A HA 0.275 4.595 4.320 -0.000 0.000 0.272 42 A C 0.704 178.214 177.584 -0.124 0.000 1.723 42 A CA -0.322 51.615 52.037 -0.167 0.000 1.413 42 A CB -0.390 18.574 19.000 -0.059 0.000 1.112 42 A HN 0.426 nan 8.150 nan 0.000 0.606 43 Y N 0.399 120.721 120.300 0.036 0.000 2.220 43 Y HA -0.175 4.374 4.550 -0.000 0.000 0.291 43 Y C 2.148 178.117 175.900 0.114 0.000 1.129 43 Y CA 1.830 59.953 58.100 0.038 0.000 1.161 43 Y CB 0.007 38.442 38.460 -0.041 0.000 0.997 43 Y HN 0.600 nan 8.280 nan 0.000 0.522 44 E N 0.432 120.763 120.200 0.218 0.000 2.077 44 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 44 E C 2.338 179.061 176.600 0.204 0.000 0.989 44 E CA 1.261 57.773 56.400 0.187 0.000 0.800 44 E CB -0.431 29.342 29.700 0.122 0.000 0.746 44 E HN 0.435 nan 8.360 nan 0.000 0.452 45 A N 0.313 123.225 122.820 0.153 0.000 1.933 45 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 45 A C 2.006 179.677 177.584 0.145 0.000 1.175 45 A CA 1.408 53.517 52.037 0.120 0.000 0.628 45 A CB -0.991 18.057 19.000 0.080 0.000 0.814 45 A HN 0.531 nan 8.150 nan 0.000 0.444 46 W N -0.499 120.799 121.300 -0.002 0.000 2.381 46 W HA -0.133 4.527 4.660 -0.000 0.000 0.301 46 W C 1.743 178.277 176.519 0.024 0.000 1.205 46 W CA 1.574 58.901 57.345 -0.030 0.000 1.285 46 W CB -0.509 28.885 29.460 -0.110 0.000 1.133 46 W HN 0.331 nan 8.180 nan 0.000 0.521 47 F N 1.659 121.534 119.950 -0.126 0.000 2.161 47 F HA -0.159 4.367 4.527 -0.000 0.000 0.300 47 F C 2.235 177.892 175.800 -0.239 0.000 1.089 47 F CA 2.330 60.141 58.000 -0.315 0.000 1.282 47 F CB -0.977 37.962 39.000 -0.102 0.000 1.010 47 F HN -0.067 nan 8.300 nan 0.000 0.485 48 A N 0.163 122.897 122.820 -0.143 0.000 2.131 48 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 48 A C 2.130 179.589 177.584 -0.207 0.000 1.158 48 A CA 1.553 53.495 52.037 -0.158 0.000 0.665 48 A CB -1.138 17.855 19.000 -0.012 0.000 0.795 48 A HN 0.521 nan 8.150 nan 0.000 0.460 49 L N -0.709 120.356 121.223 -0.262 0.000 2.418 49 L HA 0.116 4.456 4.340 -0.000 0.000 0.218 49 L C 0.185 176.916 176.870 -0.230 0.000 1.125 49 L CA -0.108 54.627 54.840 -0.176 0.000 0.835 49 L CB -0.431 41.570 42.059 -0.097 0.000 0.953 49 L HN 0.247 nan 8.230 nan 0.000 0.454 50 L N 0.860 121.835 121.223 -0.413 0.000 2.313 50 L HA 0.178 4.518 4.340 -0.000 0.000 0.282 50 L C -0.092 176.662 176.870 -0.193 0.000 1.092 50 L CA -0.435 54.211 54.840 -0.323 0.000 0.831 50 L CB 0.299 42.071 42.059 -0.478 0.000 1.159 50 L HN 0.017 nan 8.230 nan 0.000 0.442 51 D N 2.520 122.860 120.400 -0.101 0.000 2.360 51 D HA 0.037 4.677 4.640 -0.000 0.000 0.242 51 D C 1.006 177.211 176.300 -0.158 0.000 1.184 51 D CA -0.145 53.784 54.000 -0.118 0.000 0.930 51 D CB 1.094 41.852 40.800 -0.071 0.000 1.161 51 D HN 0.412 nan 8.370 nan 0.000 0.447 52 K N 0.184 120.406 120.400 -0.297 0.000 2.209 52 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 52 K C 0.783 177.305 176.600 -0.130 0.000 1.048 52 K CA 1.086 57.118 56.287 -0.423 0.000 0.940 52 K CB 0.050 32.353 32.500 -0.328 0.000 0.729 52 K HN 0.415 nan 8.250 nan 0.000 0.451 53 D N 0.689 121.060 120.400 -0.049 0.000 2.460 53 D HA -0.002 4.638 4.640 -0.000 0.000 0.229 53 D C 0.151 176.508 176.300 0.095 0.000 1.170 53 D CA -0.453 53.562 54.000 0.024 0.000 0.827 53 D CB -0.493 40.309 40.800 0.002 0.000 0.973 53 D HN -0.006 nan 8.370 nan 0.000 0.496 54 I N 1.542 122.190 120.570 0.131 0.000 2.683 54 I HA 0.026 4.196 4.170 -0.000 0.000 0.286 54 I C -0.356 175.937 176.117 0.294 0.000 1.175 54 I CA 0.189 61.606 61.300 0.194 0.000 1.429 54 I CB 0.222 38.331 38.000 0.181 0.000 1.371 54 I HN 0.135 nan 8.210 nan 0.000 0.569 55 H N 7.611 126.796 119.070 0.192 0.000 2.762 55 H HA 0.200 4.756 4.556 -0.000 0.000 0.310 55 H C -1.771 173.745 175.328 0.312 0.000 1.004 55 H CA -0.755 55.426 56.048 0.222 0.000 1.267 55 H CB 0.623 30.469 29.762 0.141 0.000 1.437 55 H HN 0.672 nan 8.280 nan 0.000 0.498 56 Y N 6.406 126.700 120.300 -0.011 0.000 2.385 56 Y HA 0.235 4.785 4.550 -0.000 0.000 0.341 56 Y C -1.614 174.321 175.900 0.059 0.000 0.965 56 Y CA -0.739 57.399 58.100 0.064 0.000 1.180 56 Y CB 0.325 38.873 38.460 0.147 0.000 1.139 56 Y HN 0.520 nan 8.280 nan 0.000 0.502 57 F N 7.619 127.414 119.950 -0.259 0.000 2.562 57 F HA 0.517 5.044 4.527 -0.000 0.000 0.319 57 F C -1.504 174.266 175.800 -0.049 0.000 1.154 57 F CA -1.285 56.634 58.000 -0.136 0.000 0.931 57 F CB 1.349 40.221 39.000 -0.213 0.000 1.198 57 F HN 0.431 nan 8.300 nan 0.000 0.444 58 M N 9.913 129.241 119.600 -0.454 0.000 2.006 58 M HA 0.394 4.874 4.480 -0.000 0.000 0.314 58 M C -2.688 173.266 176.300 -0.576 0.000 0.926 58 M CA -2.052 53.008 55.300 -0.399 0.000 0.906 58 M CB 1.359 33.980 32.600 0.034 0.000 1.422 58 M HN 0.278 nan 8.290 nan 0.000 0.397 59 P HA 0.165 nan 4.420 nan 0.000 0.274 59 P C -0.984 176.259 177.300 -0.097 0.000 1.237 59 P CA -0.257 62.575 63.100 -0.448 0.000 0.793 59 P CB 0.727 32.360 31.700 -0.112 0.000 0.977 60 L N 1.311 122.467 121.223 -0.111 0.000 2.397 60 L HA 0.368 4.708 4.340 -0.000 0.000 0.271 60 L C 1.254 178.132 176.870 0.014 0.000 1.148 60 L CA -0.153 54.621 54.840 -0.110 0.000 0.825 60 L CB 0.019 41.974 42.059 -0.174 0.000 1.117 60 L HN 0.349 nan 8.230 nan 0.000 0.456 61 R N 1.066 121.559 120.500 -0.011 0.000 2.387 61 R HA 0.488 4.828 4.340 -0.000 0.000 0.314 61 R C -0.602 175.631 176.300 -0.112 0.000 0.958 61 R CA -0.358 55.640 56.100 -0.169 0.000 0.846 61 R CB 1.659 31.826 30.300 -0.222 0.000 1.147 61 R HN 0.812 nan 8.270 nan 0.000 0.447 62 T N 0.062 114.536 114.554 -0.134 0.000 2.932 62 T HA 0.408 4.758 4.350 -0.000 0.000 0.289 62 T C -0.281 174.373 174.700 -0.077 0.000 1.039 62 T CA -1.104 60.952 62.100 -0.073 0.000 1.024 62 T CB 1.330 70.174 68.868 -0.040 0.000 1.090 62 T HN 0.388 nan 8.240 nan 0.000 0.496 63 N N 2.561 121.233 118.700 -0.047 0.000 2.411 63 N HA 0.300 5.040 4.740 -0.000 0.000 0.259 63 N C -0.383 175.112 175.510 -0.026 0.000 1.103 63 N CA -0.396 52.632 53.050 -0.037 0.000 0.954 63 N CB 0.611 39.082 38.487 -0.026 0.000 1.085 63 N HN 0.415 nan 8.380 nan 0.000 0.485 64 R N 1.536 122.022 120.500 -0.024 0.000 2.744 64 R HA 0.454 4.794 4.340 -0.000 0.000 0.279 64 R C 0.411 176.708 176.300 -0.004 0.000 0.977 64 R CA -0.804 55.290 56.100 -0.010 0.000 0.906 64 R CB 1.459 31.756 30.300 -0.005 0.000 1.197 64 R HN 0.382 nan 8.270 nan 0.000 0.463 65 M N 2.105 121.706 119.600 0.001 0.000 2.207 65 M HA 0.071 4.551 4.480 -0.000 0.000 0.311 65 M C 1.923 178.229 176.300 0.010 0.000 1.127 65 M CA -0.086 55.217 55.300 0.005 0.000 1.181 65 M CB 0.176 32.779 32.600 0.005 0.000 1.409 65 M HN 0.457 nan 8.290 nan 0.000 0.461 66 I N 0.756 121.333 120.570 0.011 0.000 2.194 66 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 66 I C 2.280 178.408 176.117 0.018 0.000 1.093 66 I CA 1.653 62.963 61.300 0.016 0.000 1.355 66 I CB -1.121 36.888 38.000 0.016 0.000 1.046 66 I HN 0.697 nan 8.210 nan 0.000 0.413 67 R N 1.369 121.877 120.500 0.014 0.000 2.073 67 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 67 R C 1.403 177.713 176.300 0.016 0.000 1.134 67 R CA 1.362 57.470 56.100 0.014 0.000 0.952 67 R CB -0.231 30.075 30.300 0.011 0.000 0.850 67 R HN 0.366 nan 8.270 nan 0.000 0.433 68 E N -1.002 119.208 120.200 0.016 0.000 2.336 68 E HA 0.132 4.482 4.350 -0.000 0.000 0.214 68 E C 0.768 177.382 176.600 0.024 0.000 1.144 68 E CA 0.111 56.522 56.400 0.019 0.000 1.294 68 E CB 0.596 30.305 29.700 0.015 0.000 1.263 68 E HN 0.507 nan 8.360 nan 0.000 0.439 69 G N 1.657 110.475 108.800 0.029 0.000 2.534 69 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 69 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 69 G C 1.389 176.327 174.900 0.063 0.000 1.128 69 G CA 0.196 45.320 45.100 0.040 0.000 0.784 69 G HN 0.309 nan 8.290 nan 0.000 0.542 70 E N 0.767 121.001 120.200 0.056 0.000 2.478 70 E HA -0.017 4.333 4.350 -0.000 0.000 0.198 70 E C 1.469 178.117 176.600 0.081 0.000 1.046 70 E CA 0.269 56.709 56.400 0.066 0.000 0.870 70 E CB -0.295 29.429 29.700 0.040 0.000 0.818 70 E HN 0.463 nan 8.360 nan 0.000 0.527 71 L N 0.982 122.247 121.223 0.070 0.000 2.872 71 L HA 0.258 4.598 4.340 -0.000 0.000 0.245 71 L C 2.053 178.965 176.870 0.069 0.000 1.211 71 L CA -0.182 54.701 54.840 0.071 0.000 1.013 71 L CB 0.129 42.215 42.059 0.045 0.000 1.326 71 L HN 0.035 nan 8.230 nan 0.000 0.525 72 E N 0.665 120.912 120.200 0.077 0.000 2.047 72 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 72 E C -0.073 176.476 176.600 -0.084 0.000 0.987 72 E CA 1.085 57.468 56.400 -0.027 0.000 0.799 72 E CB 0.247 29.905 29.700 -0.069 0.000 0.752 72 E HN 0.344 nan 8.360 nan 0.000 0.449 73 Y N 0.689 121.075 120.300 0.143 0.000 2.376 73 Y HA 0.129 4.679 4.550 -0.000 0.000 0.325 73 Y C 0.587 176.584 175.900 0.161 0.000 1.199 73 Y CA -0.789 57.418 58.100 0.180 0.000 1.206 73 Y CB 1.483 40.155 38.460 0.353 0.000 1.229 73 Y HN -0.061 nan 8.280 nan 0.000 0.480 74 S N 0.723 116.610 115.700 0.312 0.000 2.585 74 S HA 0.563 5.033 4.470 -0.000 0.000 0.273 74 S C 0.420 175.223 174.600 0.337 0.000 1.339 74 S CA -0.426 57.919 58.200 0.242 0.000 1.028 74 S CB 0.953 64.247 63.200 0.156 0.000 0.906 74 S HN 0.902 nan 8.310 nan 0.000 0.528 75 G N 0.565 109.512 108.800 0.245 0.000 2.525 75 G HA2 0.351 4.311 3.960 -0.000 0.000 0.287 75 G HA3 0.351 4.311 3.960 -0.000 0.000 0.287 75 G C 0.284 175.316 174.900 0.220 0.000 1.350 75 G CA -0.192 45.035 45.100 0.213 0.000 1.039 75 G HN 0.825 nan 8.290 nan 0.000 0.513 76 D N -1.341 119.104 120.400 0.075 0.000 2.348 76 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 76 D C 1.482 177.801 176.300 0.033 0.000 0.998 76 D CA 0.413 54.400 54.000 -0.022 0.000 0.873 76 D CB 0.179 40.890 40.800 -0.149 0.000 0.925 76 D HN 0.265 nan 8.370 nan 0.000 0.524 77 Q N 0.457 120.287 119.800 0.050 0.000 2.360 77 Q HA 0.114 4.454 4.340 -0.000 0.000 0.202 77 Q C -0.243 175.799 176.000 0.070 0.000 0.915 77 Q CA 0.302 56.135 55.803 0.050 0.000 0.943 77 Q CB 0.600 29.357 28.738 0.033 0.000 1.064 77 Q HN 0.372 nan 8.270 nan 0.000 0.511 78 D N -0.092 120.369 120.400 0.102 0.000 2.437 78 D HA 0.316 4.956 4.640 -0.000 0.000 0.259 78 D C 0.423 176.790 176.300 0.113 0.000 1.118 78 D CA -0.621 53.439 54.000 0.100 0.000 1.017 78 D CB 1.174 42.041 40.800 0.111 0.000 1.120 78 D HN -0.068 nan 8.370 nan 0.000 0.541 79 L N 0.232 121.497 121.223 0.069 0.000 2.473 79 L HA 0.434 4.773 4.340 -0.000 0.000 0.268 79 L C 0.447 177.333 176.870 0.026 0.000 1.215 79 L CA 0.100 54.965 54.840 0.041 0.000 0.823 79 L CB 0.464 42.519 42.059 -0.008 0.000 1.099 79 L HN 0.435 nan 8.230 nan 0.000 0.483 80 A N -0.038 122.774 122.820 -0.013 0.000 2.583 80 A HA 0.446 4.766 4.320 -0.000 0.000 0.289 80 A C 0.186 177.627 177.584 -0.238 0.000 1.151 80 A CA -0.612 51.352 52.037 -0.121 0.000 0.695 80 A CB 0.898 19.947 19.000 0.083 0.000 1.290 80 A HN 0.780 nan 8.150 nan 0.000 0.419 81 H N -0.466 118.514 119.070 -0.149 0.000 2.333 81 H HA 0.152 4.708 4.556 -0.000 0.000 0.302 81 H C -0.472 174.539 175.328 -0.527 0.000 1.075 81 H CA 1.580 57.435 56.048 -0.322 0.000 1.348 81 H CB -0.004 29.575 29.762 -0.306 0.000 1.393 81 H HN 0.482 nan 8.280 nan 0.000 0.509 82 F N 0.375 120.394 119.950 0.114 0.000 2.540 82 F HA 0.294 4.821 4.527 -0.000 0.000 0.317 82 F C -0.430 175.498 175.800 0.213 0.000 1.104 82 F CA -0.932 57.172 58.000 0.173 0.000 0.913 82 F CB 2.369 41.523 39.000 0.258 0.000 1.170 82 F HN -0.160 nan 8.300 nan 0.000 0.450 83 D N 2.667 123.345 120.400 0.462 0.000 2.411 83 D HA 0.184 4.824 4.640 -0.000 0.000 0.239 83 D C -1.065 175.452 176.300 0.361 0.000 1.307 83 D CA -0.226 54.047 54.000 0.455 0.000 0.930 83 D CB 0.630 41.706 40.800 0.460 0.000 1.395 83 D HN 0.369 nan 8.370 nan 0.000 0.536 84 E N 0.654 121.065 120.200 0.352 0.000 2.263 84 E HA 0.595 4.945 4.350 -0.000 0.000 0.264 84 E C 0.359 177.153 176.600 0.324 0.000 0.923 84 E CA -0.686 55.914 56.400 0.334 0.000 0.802 84 E CB 1.698 31.609 29.700 0.352 0.000 1.228 84 E HN 0.440 nan 8.360 nan 0.000 0.417 85 T N -3.177 111.547 114.554 0.283 0.000 2.807 85 T HA 0.230 4.580 4.350 -0.000 0.000 0.277 85 T C 1.056 175.920 174.700 0.273 0.000 1.006 85 T CA -0.600 61.668 62.100 0.279 0.000 1.006 85 T CB 1.240 70.250 68.868 0.236 0.000 1.274 85 T HN 0.534 nan 8.240 nan 0.000 0.569 86 H N 0.358 119.534 119.070 0.177 0.000 2.352 86 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 86 H C 1.702 177.194 175.328 0.274 0.000 1.097 86 H CA 2.443 58.609 56.048 0.198 0.000 1.311 86 H CB 0.067 29.888 29.762 0.099 0.000 1.377 86 H HN 0.707 nan 8.280 nan 0.000 0.504 87 E N -0.523 119.837 120.200 0.268 0.000 2.058 87 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 87 E C 2.487 179.194 176.600 0.178 0.000 0.997 87 E CA 2.234 58.750 56.400 0.193 0.000 0.801 87 E CB -0.428 29.364 29.700 0.152 0.000 0.746 87 E HN 0.669 nan 8.360 nan 0.000 0.450 88 T N -1.736 112.923 114.554 0.176 0.000 2.904 88 T HA -0.060 4.289 4.350 -0.000 0.000 0.267 88 T C 1.795 176.579 174.700 0.141 0.000 1.059 88 T CA 0.806 63.001 62.100 0.158 0.000 1.137 88 T CB -0.056 68.917 68.868 0.175 0.000 0.879 88 T HN -0.072 nan 8.240 nan 0.000 0.467 89 M N 0.342 120.034 119.600 0.154 0.000 2.159 89 M HA 0.050 4.530 4.480 -0.000 0.000 0.263 89 M C 2.154 178.406 176.300 -0.080 0.000 1.063 89 M CA 1.275 56.645 55.300 0.116 0.000 1.110 89 M CB -1.256 31.463 32.600 0.199 0.000 1.374 89 M HN 0.430 nan 8.290 nan 0.000 0.411 90 Y N 0.993 121.127 120.300 -0.277 0.000 2.165 90 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 90 Y C 2.286 177.974 175.900 -0.355 0.000 1.155 90 Y CA 1.984 59.716 58.100 -0.613 0.000 1.164 90 Y CB -0.703 37.554 38.460 -0.338 0.000 0.978 90 Y HN 0.246 nan 8.280 nan 0.000 0.513 91 G N -0.173 108.568 108.800 -0.098 0.000 2.422 91 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 91 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 91 G C 1.707 176.512 174.900 -0.159 0.000 1.140 91 G CA 0.703 45.735 45.100 -0.113 0.000 0.775 91 G HN 0.379 nan 8.290 nan 0.000 0.545 92 R N -0.276 120.165 120.500 -0.098 0.000 2.115 92 R HA 0.089 4.428 4.340 -0.000 0.000 0.226 92 R C 2.358 178.605 176.300 -0.089 0.000 1.100 92 R CA 0.577 56.663 56.100 -0.023 0.000 0.980 92 R CB -0.199 30.193 30.300 0.152 0.000 0.875 92 R HN 0.270 nan 8.270 nan 0.000 0.445 93 I N 0.597 121.000 120.570 -0.279 0.000 2.315 93 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 93 I C 2.325 178.195 176.117 -0.412 0.000 1.117 93 I CA 1.299 62.357 61.300 -0.404 0.000 1.404 93 I CB -0.711 36.889 38.000 -0.667 0.000 1.071 93 I HN 0.114 nan 8.210 nan 0.000 0.419 94 R N 1.216 121.425 120.500 -0.484 0.000 2.092 94 R HA -0.182 4.158 4.340 -0.000 0.000 0.231 94 R C 2.338 178.484 176.300 -0.257 0.000 1.119 94 R CA 1.419 57.287 56.100 -0.387 0.000 0.970 94 R CB -0.073 29.984 30.300 -0.404 0.000 0.864 94 R HN 0.279 nan 8.270 nan 0.000 0.440 95 K N -0.376 119.888 120.400 -0.226 0.000 2.062 95 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 95 K C 1.789 178.257 176.600 -0.219 0.000 1.051 95 K CA 1.328 57.498 56.287 -0.195 0.000 0.941 95 K CB -0.147 32.264 32.500 -0.148 0.000 0.719 95 K HN 0.108 nan 8.250 nan 0.000 0.440 96 V N 1.708 121.469 119.914 -0.255 0.000 2.667 96 V HA -0.140 3.980 4.120 -0.000 0.000 0.252 96 V C 1.797 177.722 176.094 -0.281 0.000 1.065 96 V CA 2.268 64.369 62.300 -0.332 0.000 1.083 96 V CB -0.306 31.184 31.823 -0.556 0.000 0.692 96 V HN 0.749 nan 8.190 nan 0.000 0.468 97 T N -3.090 111.328 114.554 -0.227 0.000 3.081 97 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 97 T C 1.073 175.703 174.700 -0.118 0.000 1.100 97 T CA 0.662 62.693 62.100 -0.114 0.000 1.038 97 T CB -0.022 68.793 68.868 -0.088 0.000 0.962 97 T HN 0.329 nan 8.240 nan 0.000 0.516 98 S N 1.044 116.643 115.700 -0.167 0.000 2.565 98 S HA 0.148 4.618 4.470 -0.000 0.000 0.276 98 S C 0.776 175.251 174.600 -0.208 0.000 1.326 98 S CA -0.629 57.460 58.200 -0.184 0.000 1.045 98 S CB 0.447 63.513 63.200 -0.223 0.000 0.918 98 S HN 0.223 nan 8.310 nan 0.000 0.505 99 D N 2.233 122.515 120.400 -0.195 0.000 2.348 99 D HA -0.060 4.580 4.640 -0.000 0.000 0.216 99 D C 1.556 177.595 176.300 -0.436 0.000 0.970 99 D CA 0.978 54.855 54.000 -0.205 0.000 0.889 99 D CB 0.070 40.800 40.800 -0.116 0.000 0.912 99 D HN 0.459 nan 8.370 nan 0.000 0.524 100 V N -2.922 116.636 119.914 -0.594 0.000 3.578 100 V HA 0.404 4.524 4.120 -0.000 0.000 0.290 100 V C 1.218 176.528 176.094 -1.306 0.000 1.376 100 V CA 0.009 61.613 62.300 -1.162 0.000 1.083 100 V CB 0.219 31.648 31.823 -0.658 0.000 0.911 100 V HN -0.036 nan 8.190 nan 0.000 0.433 101 G N 0.388 108.766 108.800 -0.704 0.000 2.821 101 G HA2 0.181 4.141 3.960 -0.000 0.000 0.289 101 G HA3 0.181 4.141 3.960 -0.000 0.000 0.289 101 G C 0.333 175.044 174.900 -0.315 0.000 0.771 101 G CA -0.316 44.512 45.100 -0.453 0.000 1.908 101 G HN 0.649 nan 8.290 nan 0.000 0.539 102 W N 2.001 123.284 121.300 -0.028 0.000 2.342 102 W HA -0.112 4.548 4.660 -0.000 0.000 0.297 102 W C 2.506 179.010 176.519 -0.024 0.000 1.213 102 W CA 0.726 58.058 57.345 -0.022 0.000 1.251 102 W CB -0.024 29.426 29.460 -0.017 0.000 1.136 102 W HN 0.541 nan 8.180 nan 0.000 0.526 103 A N 0.083 122.997 122.820 0.157 0.000 2.024 103 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 103 A C 1.502 179.107 177.584 0.034 0.000 1.164 103 A CA 1.536 53.620 52.037 0.077 0.000 0.643 103 A CB -0.275 18.744 19.000 0.032 0.000 0.806 103 A HN 0.167 nan 8.150 nan 0.000 0.451 104 E N -0.677 119.527 120.200 0.007 0.000 2.887 104 E HA 0.154 4.503 4.350 -0.000 0.000 0.206 104 E C -1.010 175.598 176.600 0.013 0.000 0.983 104 E CA -0.131 56.266 56.400 -0.005 0.000 1.141 104 E CB 0.072 29.736 29.700 -0.059 0.000 1.061 104 E HN 0.452 nan 8.360 nan 0.000 0.468 105 N N 1.420 120.151 118.700 0.051 0.000 2.594 105 N HA 0.244 4.984 4.740 -0.000 0.000 0.280 105 N C -2.964 172.640 175.510 0.157 0.000 1.156 105 N CA -1.615 51.480 53.050 0.076 0.000 0.831 105 N CB 1.475 39.972 38.487 0.017 0.000 1.379 105 N HN -0.246 nan 8.380 nan 0.000 0.536 106 P HA 0.217 nan 4.420 nan 0.000 0.266 106 P C -2.586 174.749 177.300 0.058 0.000 1.195 106 P CA -0.661 62.482 63.100 0.072 0.000 0.768 106 P CB 0.106 31.841 31.700 0.058 0.000 0.838 107 P HA 0.087 nan 4.420 nan 0.000 0.274 107 P C -0.459 176.865 177.300 0.039 0.000 1.231 107 P CA -0.057 63.075 63.100 0.053 0.000 0.790 107 P CB 0.661 32.406 31.700 0.075 0.000 0.951 108 S N 1.815 117.534 115.700 0.033 0.000 2.614 108 S HA 0.279 4.749 4.470 -0.000 0.000 0.265 108 S C 0.430 175.038 174.600 0.013 0.000 1.303 108 S CA -0.543 57.668 58.200 0.018 0.000 1.000 108 S CB 0.204 63.407 63.200 0.006 0.000 0.935 108 S HN 0.325 nan 8.310 nan 0.000 0.551 109 R N 1.454 121.960 120.500 0.010 0.000 2.246 109 R HA 0.413 4.753 4.340 -0.000 0.000 0.332 109 R C -0.176 176.135 176.300 0.018 0.000 0.974 109 R CA -0.372 55.729 56.100 0.002 0.000 0.837 109 R CB 1.149 31.458 30.300 0.015 0.000 1.145 109 R HN 0.750 nan 8.270 nan 0.000 0.467 110 T N -0.319 114.227 114.554 -0.014 0.000 2.932 110 T HA 0.657 5.007 4.350 -0.000 0.000 0.289 110 T C -0.389 174.307 174.700 -0.006 0.000 1.039 110 T CA -1.076 61.015 62.100 -0.016 0.000 1.024 110 T CB 2.125 70.953 68.868 -0.066 0.000 1.090 110 T HN 0.346 nan 8.240 nan 0.000 0.496 111 R N 0.479 120.974 120.500 -0.008 0.000 2.515 111 R HA 0.428 4.768 4.340 -0.000 0.000 0.291 111 R C -1.882 174.392 176.300 -0.044 0.000 1.046 111 R CA -0.560 55.549 56.100 0.016 0.000 0.914 111 R CB 0.522 30.829 30.300 0.013 0.000 1.191 111 R HN 0.888 nan 8.270 nan 0.000 0.435 112 H N 3.877 122.943 119.070 -0.007 0.000 2.724 112 H HA 0.315 4.871 4.556 -0.000 0.000 0.278 112 H C -0.647 174.713 175.328 0.053 0.000 1.159 112 H CA -0.510 55.546 56.048 0.013 0.000 1.254 112 H CB 0.775 30.504 29.762 -0.055 0.000 1.412 112 H HN 0.268 nan 8.280 nan 0.000 0.488 113 L N 4.853 126.171 121.223 0.158 0.000 2.278 113 L HA 0.290 4.630 4.340 -0.000 0.000 0.287 113 L C -0.831 176.143 176.870 0.173 0.000 1.072 113 L CA -0.278 54.636 54.840 0.123 0.000 0.819 113 L CB 0.343 42.448 42.059 0.076 0.000 1.176 113 L HN 0.348 nan 8.230 nan 0.000 0.435 114 V N 4.846 124.866 119.914 0.176 0.000 2.417 114 V HA 0.748 4.868 4.120 -0.000 0.000 0.291 114 V C 0.048 176.265 176.094 0.204 0.000 1.024 114 V CA -0.233 62.188 62.300 0.202 0.000 0.861 114 V CB 1.248 33.206 31.823 0.226 0.000 0.985 114 V HN 0.871 nan 8.190 nan 0.000 0.436 115 S N 2.983 118.760 115.700 0.129 0.000 2.790 115 S HA 0.533 5.003 4.470 -0.000 0.000 0.292 115 S C -0.444 174.183 174.600 0.045 0.000 1.197 115 S CA -0.438 57.825 58.200 0.105 0.000 0.851 115 S CB 1.215 64.458 63.200 0.072 0.000 1.217 115 S HN 0.895 nan 8.310 nan 0.000 0.526 116 N N -0.163 118.552 118.700 0.026 0.000 2.735 116 N HA -0.126 4.614 4.740 -0.000 0.000 0.248 116 N C -0.745 174.749 175.510 -0.027 0.000 1.083 116 N CA 0.879 53.922 53.050 -0.011 0.000 0.703 116 N CB -1.761 36.711 38.487 -0.025 0.000 1.005 116 N HN 0.353 nan 8.380 nan 0.000 0.550 117 V N 1.121 121.034 119.914 -0.002 0.000 2.415 117 V HA 0.224 4.344 4.120 -0.000 0.000 0.267 117 V C 0.955 177.039 176.094 -0.018 0.000 1.042 117 V CA -0.032 62.268 62.300 0.001 0.000 1.000 117 V CB 0.220 32.076 31.823 0.054 0.000 1.015 117 V HN 0.177 nan 8.190 nan 0.000 0.478 118 I N 5.623 126.164 120.570 -0.048 0.000 2.378 118 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 118 I C -0.410 175.736 176.117 0.049 0.000 0.992 118 I CA -0.697 60.604 61.300 0.002 0.000 1.154 118 I CB 1.919 39.944 38.000 0.040 0.000 1.315 118 I HN 0.255 nan 8.210 nan 0.000 0.448 119 V N 6.148 126.124 119.914 0.103 0.000 2.417 119 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 119 V C -0.154 176.080 176.094 0.233 0.000 1.024 119 V CA -0.749 61.620 62.300 0.115 0.000 0.861 119 V CB 1.672 33.469 31.823 -0.044 0.000 0.985 119 V HN 0.656 nan 8.190 nan 0.000 0.436 120 K N 3.017 123.616 120.400 0.331 0.000 2.426 120 K HA 0.478 4.797 4.320 -0.000 0.000 0.254 120 K C -0.536 176.278 176.600 0.356 0.000 0.936 120 K CA -0.655 55.828 56.287 0.328 0.000 0.801 120 K CB 2.021 34.725 32.500 0.339 0.000 1.139 120 K HN 0.794 nan 8.250 nan 0.000 0.424 121 E N 2.458 122.854 120.200 0.326 0.000 2.344 121 E HA 0.020 4.369 4.350 -0.000 0.000 0.270 121 E C -0.249 176.426 176.600 0.125 0.000 1.021 121 E CA 0.044 56.618 56.400 0.290 0.000 0.887 121 E CB 0.746 30.588 29.700 0.237 0.000 0.997 121 E HN 0.615 nan 8.360 nan 0.000 0.429 122 T N 1.067 115.641 114.554 0.034 0.000 2.852 122 T HA 0.473 4.823 4.350 -0.000 0.000 0.281 122 T C 1.122 175.806 174.700 -0.026 0.000 0.993 122 T CA -0.237 61.865 62.100 0.004 0.000 0.933 122 T CB 1.185 70.046 68.868 -0.011 0.000 1.187 122 T HN 0.428 nan 8.240 nan 0.000 0.559 123 A N -0.043 122.761 122.820 -0.027 0.000 2.209 123 A HA 0.247 4.567 4.320 -0.000 0.000 0.212 123 A C 1.129 178.683 177.584 -0.049 0.000 1.158 123 A CA 0.244 52.262 52.037 -0.031 0.000 0.742 123 A CB -0.875 18.109 19.000 -0.026 0.000 0.790 123 A HN 0.795 nan 8.150 nan 0.000 0.472 124 T N 3.029 117.540 114.554 -0.072 0.000 2.749 124 T HA 0.449 4.799 4.350 -0.000 0.000 0.287 124 T C -2.810 171.799 174.700 -0.151 0.000 0.970 124 T CA -1.265 60.778 62.100 -0.095 0.000 0.980 124 T CB 1.576 70.388 68.868 -0.093 0.000 0.924 124 T HN 0.137 nan 8.240 nan 0.000 0.456 125 P HA 0.156 nan 4.420 nan 0.000 0.268 125 P C -0.032 177.128 177.300 -0.234 0.000 1.205 125 P CA 0.147 63.155 63.100 -0.154 0.000 0.771 125 P CB 0.415 32.065 31.700 -0.084 0.000 0.858 126 D N -1.102 119.089 120.400 -0.348 0.000 3.079 126 D HA -0.112 4.528 4.640 -0.000 0.000 0.214 126 D C -0.469 175.432 176.300 -0.664 0.000 1.145 126 D CA 1.431 55.178 54.000 -0.420 0.000 0.958 126 D CB -1.889 38.822 40.800 -0.149 0.000 1.117 126 D HN 0.383 nan 8.370 nan 0.000 0.416 127 T N 0.337 114.412 114.554 -0.800 0.000 2.807 127 T HA 0.646 4.996 4.350 -0.000 0.000 0.279 127 T C -0.178 174.088 174.700 -0.724 0.000 0.993 127 T CA -0.476 61.281 62.100 -0.572 0.000 0.970 127 T CB 1.031 69.754 68.868 -0.241 0.000 0.950 127 T HN -0.077 nan 8.240 nan 0.000 0.441 128 F N 1.768 121.750 119.950 0.053 0.000 2.529 128 F HA 0.402 4.929 4.527 -0.000 0.000 0.320 128 F C 0.491 176.345 175.800 0.089 0.000 1.118 128 F CA -1.296 56.742 58.000 0.063 0.000 0.915 128 F CB 1.506 40.524 39.000 0.030 0.000 1.161 128 F HN 0.515 nan 8.300 nan 0.000 0.445 129 E N 1.892 122.280 120.200 0.314 0.000 2.259 129 E HA 0.610 4.960 4.350 -0.000 0.000 0.281 129 E C -1.454 175.375 176.600 0.381 0.000 1.027 129 E CA -0.654 55.948 56.400 0.336 0.000 0.838 129 E CB 1.899 31.813 29.700 0.357 0.000 1.066 129 E HN 0.400 nan 8.360 nan 0.000 0.401 130 V N 3.107 123.169 119.914 0.247 0.000 2.483 130 V HA 0.255 4.375 4.120 -0.000 0.000 0.297 130 V C -0.600 175.416 176.094 -0.130 0.000 1.027 130 V CA -1.029 61.329 62.300 0.098 0.000 0.855 130 V CB 1.493 33.425 31.823 0.181 0.000 0.995 130 V HN 0.739 nan 8.190 nan 0.000 0.424 131 N N 2.764 121.156 118.700 -0.513 0.000 2.430 131 N HA 0.757 5.497 4.740 -0.000 0.000 0.292 131 N C -0.626 174.727 175.510 -0.262 0.000 1.051 131 N CA -0.075 52.619 53.050 -0.593 0.000 0.917 131 N CB 1.687 39.433 38.487 -1.236 0.000 1.164 131 N HN 0.918 nan 8.380 nan 0.000 0.484 132 S N 0.986 116.583 115.700 -0.172 0.000 2.537 132 S HA 0.825 5.295 4.470 -0.000 0.000 0.270 132 S C -1.182 173.391 174.600 -0.045 0.000 1.142 132 S CA -1.069 57.060 58.200 -0.117 0.000 0.870 132 S CB 1.015 64.074 63.200 -0.235 0.000 1.112 132 S HN 0.647 nan 8.310 nan 0.000 0.466 133 A N 1.638 124.444 122.820 -0.024 0.000 2.306 133 A HA 0.942 5.262 4.320 -0.000 0.000 0.330 133 A C -0.560 177.070 177.584 0.077 0.000 1.146 133 A CA -0.841 51.176 52.037 -0.034 0.000 0.827 133 A CB 0.270 19.234 19.000 -0.060 0.000 1.178 133 A HN 1.664 nan 8.150 nan 0.000 0.490 134 F N -0.603 119.350 119.950 0.006 0.000 2.626 134 F HA 0.823 5.350 4.527 -0.000 0.000 0.311 134 F C -1.274 174.566 175.800 0.067 0.000 1.088 134 F CA -1.393 56.631 58.000 0.040 0.000 0.949 134 F CB 1.216 40.255 39.000 0.065 0.000 1.322 134 F HN 0.360 nan 8.300 nan 0.000 0.461 135 I N 3.325 124.074 120.570 0.297 0.000 2.436 135 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 135 I C -1.303 175.017 176.117 0.339 0.000 1.010 135 I CA -0.813 60.648 61.300 0.268 0.000 1.098 135 I CB 2.101 40.182 38.000 0.136 0.000 1.266 135 I HN 0.669 nan 8.210 nan 0.000 0.434 136 L N 7.087 128.545 121.223 0.393 0.000 2.276 136 L HA 0.394 4.734 4.340 -0.000 0.000 0.286 136 L C -1.283 175.698 176.870 0.186 0.000 1.024 136 L CA -0.634 54.279 54.840 0.122 0.000 0.826 136 L CB 0.913 42.942 42.059 -0.050 0.000 1.211 136 L HN 0.519 nan 8.230 nan 0.000 0.422 137 Y N 5.837 126.124 120.300 -0.022 0.000 2.404 137 Y HA 0.344 4.894 4.550 -0.000 0.000 0.344 137 Y C -0.199 175.683 175.900 -0.030 0.000 0.970 137 Y CA -0.395 57.698 58.100 -0.012 0.000 1.180 137 Y CB 0.366 38.809 38.460 -0.028 0.000 1.138 137 Y HN 0.474 nan 8.280 nan 0.000 0.510 138 R N 6.598 126.993 120.500 -0.175 0.000 2.265 138 R HA 0.230 4.569 4.340 -0.000 0.000 0.328 138 R C -1.316 174.868 176.300 -0.194 0.000 0.969 138 R CA -0.240 55.803 56.100 -0.095 0.000 0.832 138 R CB 0.644 30.956 30.300 0.020 0.000 1.139 138 R HN 0.828 nan 8.270 nan 0.000 0.457 139 N N 3.662 122.334 118.700 -0.046 0.000 2.400 139 N HA 0.267 5.007 4.740 -0.000 0.000 0.288 139 N C -1.193 174.316 175.510 -0.002 0.000 1.024 139 N CA -0.370 52.670 53.050 -0.017 0.000 0.894 139 N CB 1.561 40.121 38.487 0.121 0.000 1.173 139 N HN 0.530 nan 8.380 nan 0.000 0.487 140 R N 4.609 125.102 120.500 -0.012 0.000 2.574 140 R HA 0.392 4.732 4.340 -0.000 0.000 0.288 140 R C 0.356 176.657 176.300 0.002 0.000 1.004 140 R CA -0.311 55.788 56.100 -0.001 0.000 0.895 140 R CB 0.856 31.154 30.300 -0.004 0.000 1.191 140 R HN 0.731 nan 8.270 nan 0.000 0.444 141 L N 1.123 122.352 121.223 0.011 0.000 6.267 141 L HA -0.468 3.871 4.340 -0.000 0.000 0.053 141 L C 1.225 178.100 176.870 0.008 0.000 2.435 141 L CA 1.821 56.667 54.840 0.010 0.000 1.548 141 L CB -0.937 41.127 42.059 0.007 0.000 2.870 141 L HN 0.803 nan 8.230 nan 0.000 1.048 142 E N -0.532 119.669 120.200 0.003 0.000 2.057 142 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 142 E C 1.463 178.064 176.600 0.002 0.000 0.969 142 E CA 1.138 57.540 56.400 0.002 0.000 0.812 142 E CB 0.172 29.871 29.700 -0.002 0.000 0.777 142 E HN 0.381 nan 8.360 nan 0.000 0.455 143 R N 0.074 120.572 120.500 -0.005 0.000 2.539 143 R HA 0.151 4.491 4.340 -0.000 0.000 0.342 143 R C 0.130 176.417 176.300 -0.022 0.000 0.941 143 R CA -0.052 56.043 56.100 -0.008 0.000 1.146 143 R CB 0.538 30.832 30.300 -0.010 0.000 1.541 143 R HN 0.111 nan 8.270 nan 0.000 0.525 144 Q N 1.904 121.687 119.800 -0.027 0.000 2.286 144 Q HA 0.188 4.528 4.340 -0.000 0.000 0.267 144 Q C -1.023 174.926 176.000 -0.084 0.000 1.028 144 Q CA 0.322 56.096 55.803 -0.049 0.000 0.901 144 Q CB 0.851 29.566 28.738 -0.037 0.000 1.183 144 Q HN -0.150 nan 8.270 nan 0.000 0.392 145 V N 5.586 125.423 119.914 -0.129 0.000 2.409 145 V HA 0.292 4.412 4.120 -0.000 0.000 0.290 145 V C -0.861 175.059 176.094 -0.290 0.000 1.017 145 V CA -0.777 61.375 62.300 -0.246 0.000 0.841 145 V CB 1.837 33.518 31.823 -0.236 0.000 1.003 145 V HN 0.791 nan 8.190 nan 0.000 0.426 146 D N 5.601 125.795 120.400 -0.343 0.000 2.308 146 D HA 0.574 5.214 4.640 -0.000 0.000 0.242 146 D C -0.587 175.381 176.300 -0.553 0.000 1.059 146 D CA -0.150 53.598 54.000 -0.421 0.000 0.830 146 D CB 2.965 43.589 40.800 -0.294 0.000 1.161 146 D HN 0.328 nan 8.370 nan 0.000 0.494 147 I N 2.190 122.396 120.570 -0.606 0.000 2.406 147 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 147 I C -0.713 175.120 176.117 -0.473 0.000 0.999 147 I CA -0.726 60.330 61.300 -0.406 0.000 1.124 147 I CB 1.017 38.886 38.000 -0.217 0.000 1.289 147 I HN 0.105 nan 8.210 nan 0.000 0.441 148 F N 4.717 124.709 119.950 0.070 0.000 2.482 148 F HA 0.772 5.299 4.527 -0.000 0.000 0.331 148 F C 0.333 176.215 175.800 0.137 0.000 1.115 148 F CA -0.616 57.485 58.000 0.167 0.000 0.955 148 F CB 1.897 41.158 39.000 0.436 0.000 1.136 148 F HN 0.406 nan 8.300 nan 0.000 0.452 149 A N 1.807 124.714 122.820 0.146 0.000 2.401 149 A HA 0.992 5.312 4.320 -0.000 0.000 0.310 149 A C -0.261 177.099 177.584 -0.374 0.000 1.075 149 A CA -0.141 51.805 52.037 -0.151 0.000 0.746 149 A CB 1.595 20.524 19.000 -0.117 0.000 1.277 149 A HN 1.118 nan 8.150 nan 0.000 0.425 150 G N 0.182 108.432 108.800 -0.915 0.000 2.348 150 G HA2 0.558 4.518 3.960 -0.000 0.000 0.296 150 G HA3 0.558 4.518 3.960 -0.000 0.000 0.296 150 G C -1.482 172.915 174.900 -0.838 0.000 1.258 150 G CA -0.019 44.634 45.100 -0.745 0.000 0.868 150 G HN 1.222 nan 8.290 nan 0.000 0.488 151 E N -0.805 119.215 120.200 -0.301 0.000 2.367 151 E HA 0.756 5.106 4.350 -0.000 0.000 0.273 151 E C -1.006 175.692 176.600 0.163 0.000 0.903 151 E CA -1.102 55.267 56.400 -0.051 0.000 0.764 151 E CB 2.462 32.120 29.700 -0.070 0.000 1.252 151 E HN 0.458 nan 8.360 nan 0.000 0.446 152 R N 1.407 122.003 120.500 0.159 0.000 2.445 152 R HA 0.458 4.798 4.340 -0.000 0.000 0.308 152 R C -0.513 175.794 176.300 0.013 0.000 0.961 152 R CA -0.908 55.244 56.100 0.086 0.000 0.862 152 R CB 1.813 32.146 30.300 0.056 0.000 1.144 152 R HN 0.430 nan 8.270 nan 0.000 0.447 153 R N 2.356 122.878 120.500 0.037 0.000 2.287 153 R HA 0.244 4.584 4.340 -0.000 0.000 0.316 153 R C -1.022 175.370 176.300 0.152 0.000 1.050 153 R CA -0.719 55.436 56.100 0.092 0.000 0.983 153 R CB 0.969 31.368 30.300 0.166 0.000 1.140 153 R HN 0.481 nan 8.270 nan 0.000 0.528 154 D N 1.222 121.727 120.400 0.175 0.000 2.268 154 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 154 D C -0.356 176.071 176.300 0.213 0.000 1.008 154 D CA -0.590 53.538 54.000 0.213 0.000 0.939 154 D CB 2.214 43.187 40.800 0.289 0.000 1.170 154 D HN 0.018 nan 8.370 nan 0.000 0.468 155 V N 2.029 122.055 119.914 0.186 0.000 2.350 155 V HA 0.322 4.441 4.120 -0.000 0.000 0.285 155 V C -0.362 175.805 176.094 0.122 0.000 1.014 155 V CA -0.606 61.787 62.300 0.155 0.000 0.831 155 V CB 0.940 32.840 31.823 0.129 0.000 1.000 155 V HN 0.284 nan 8.190 nan 0.000 0.433 156 L N 6.054 127.346 121.223 0.115 0.000 2.313 156 L HA 0.636 4.976 4.340 -0.000 0.000 0.283 156 L C 0.179 177.120 176.870 0.119 0.000 1.013 156 L CA -0.572 54.307 54.840 0.065 0.000 0.816 156 L CB 1.670 43.674 42.059 -0.091 0.000 1.236 156 L HN 0.494 nan 8.230 nan 0.000 0.419 157 R N 2.959 123.504 120.500 0.076 0.000 2.407 157 R HA 0.475 4.814 4.340 -0.000 0.000 0.303 157 R C -0.484 175.863 176.300 0.079 0.000 0.981 157 R CA -0.961 55.163 56.100 0.040 0.000 0.905 157 R CB 1.632 31.915 30.300 -0.028 0.000 1.099 157 R HN 0.523 nan 8.270 nan 0.000 0.459 158 R N 1.174 121.684 120.500 0.017 0.000 2.570 158 R HA 0.259 4.599 4.340 -0.000 0.000 0.277 158 R C -0.388 175.784 176.300 -0.213 0.000 1.039 158 R CA 0.210 56.165 56.100 -0.241 0.000 1.065 158 R CB 0.673 30.846 30.300 -0.212 0.000 0.964 158 R HN 0.595 nan 8.270 nan 0.000 0.428 159 A N 2.135 124.787 122.820 -0.279 0.000 2.520 159 A HA 0.206 4.526 4.320 -0.000 0.000 0.298 159 A C -1.271 176.211 177.584 -0.169 0.000 1.051 159 A CA -1.113 50.819 52.037 -0.175 0.000 0.690 159 A CB 1.426 20.351 19.000 -0.124 0.000 1.281 159 A HN 0.738 nan 8.150 nan 0.000 0.402 160 D N 1.891 122.219 120.400 -0.120 0.000 2.498 160 D HA 0.300 4.939 4.640 -0.000 0.000 0.229 160 D C 0.124 176.382 176.300 -0.069 0.000 1.188 160 D CA -0.206 53.737 54.000 -0.094 0.000 1.028 160 D CB -0.363 40.392 40.800 -0.075 0.000 1.087 160 D HN 0.504 nan 8.370 nan 0.000 0.510 161 N N 0.643 119.304 118.700 -0.064 0.000 3.379 161 N HA 0.222 4.962 4.740 -0.000 0.000 0.350 161 N C 0.383 175.886 175.510 -0.012 0.000 1.553 161 N CA -0.810 52.222 53.050 -0.030 0.000 0.712 161 N CB 0.077 38.553 38.487 -0.017 0.000 1.880 161 N HN -0.154 nan 8.380 nan 0.000 0.648 162 N N -0.885 117.825 118.700 0.017 0.000 2.270 162 N HA 0.051 4.791 4.740 -0.000 0.000 0.181 162 N C 0.962 176.507 175.510 0.059 0.000 1.016 162 N CA 0.869 53.938 53.050 0.031 0.000 0.870 162 N CB -0.291 38.217 38.487 0.036 0.000 0.979 162 N HN 0.400 nan 8.380 nan 0.000 0.431 163 L N -1.050 120.239 121.223 0.109 0.000 2.554 163 L HA 0.326 4.666 4.340 -0.000 0.000 0.225 163 L C 1.533 178.518 176.870 0.191 0.000 1.104 163 L CA 0.536 55.507 54.840 0.218 0.000 0.866 163 L CB -0.217 42.080 42.059 0.396 0.000 1.047 163 L HN 0.287 nan 8.230 nan 0.000 0.468 164 G N -1.341 107.457 108.800 -0.003 0.000 2.199 164 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.254 164 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.254 164 G C 0.272 174.774 174.900 -0.663 0.000 0.982 164 G CA 0.030 44.958 45.100 -0.287 0.000 0.632 164 G HN 0.191 nan 8.290 nan 0.000 0.529 165 F N 0.785 120.593 119.950 -0.236 0.000 2.613 165 F HA 0.719 5.246 4.527 -0.000 0.000 0.314 165 F C 0.442 176.034 175.800 -0.346 0.000 1.075 165 F CA -0.227 57.482 58.000 -0.484 0.000 0.945 165 F CB 2.373 40.663 39.000 -1.182 0.000 1.310 165 F HN 0.351 nan 8.300 nan 0.000 0.467 166 S N 0.840 116.494 115.700 -0.077 0.000 2.599 166 S HA 0.805 5.275 4.470 -0.000 0.000 0.294 166 S C -1.119 173.478 174.600 -0.006 0.000 1.094 166 S CA -0.831 57.351 58.200 -0.030 0.000 0.931 166 S CB 1.695 64.865 63.200 -0.051 0.000 1.093 166 S HN 0.487 nan 8.310 nan 0.000 0.488 167 I N 2.096 122.686 120.570 0.033 0.000 2.312 167 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 167 I C 0.985 177.140 176.117 0.063 0.000 1.008 167 I CA -0.750 60.600 61.300 0.083 0.000 1.226 167 I CB 1.363 39.447 38.000 0.140 0.000 1.371 167 I HN 0.931 nan 8.210 nan 0.000 0.468 168 A N 6.096 128.964 122.820 0.080 0.000 1.973 168 A HA 0.269 4.589 4.320 -0.000 0.000 0.210 168 A C 0.827 178.488 177.584 0.129 0.000 1.200 168 A CA 0.742 52.825 52.037 0.077 0.000 0.707 168 A CB 0.350 19.380 19.000 0.051 0.000 0.862 168 A HN 0.664 nan 8.150 nan 0.000 0.461 169 K N -1.016 119.478 120.400 0.158 0.000 2.523 169 K HA 0.533 4.853 4.320 -0.000 0.000 0.257 169 K C -1.280 175.436 176.600 0.194 0.000 0.932 169 K CA -0.592 55.815 56.287 0.200 0.000 0.812 169 K CB 2.558 35.176 32.500 0.198 0.000 1.326 169 K HN 0.248 nan 8.250 nan 0.000 0.433 170 R N 1.634 122.237 120.500 0.172 0.000 2.515 170 R HA 0.334 4.674 4.340 -0.000 0.000 0.291 170 R C -1.554 174.751 176.300 0.007 0.000 1.046 170 R CA -0.323 55.827 56.100 0.082 0.000 0.914 170 R CB 1.821 32.141 30.300 0.033 0.000 1.191 170 R HN 0.540 nan 8.270 nan 0.000 0.435 171 T N 5.895 120.480 114.554 0.051 0.000 2.770 171 T HA 0.442 4.792 4.350 -0.000 0.000 0.283 171 T C -0.083 174.561 174.700 -0.093 0.000 0.988 171 T CA -0.396 61.719 62.100 0.025 0.000 0.957 171 T CB 0.799 69.749 68.868 0.136 0.000 0.930 171 T HN 0.423 nan 8.240 nan 0.000 0.443 172 I N 4.153 124.614 120.570 -0.180 0.000 2.330 172 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 172 I C -0.289 175.731 176.117 -0.161 0.000 1.025 172 I CA -0.492 60.727 61.300 -0.135 0.000 1.197 172 I CB 0.825 38.697 38.000 -0.213 0.000 1.358 172 I HN 0.374 nan 8.210 nan 0.000 0.467 173 L N 7.127 128.277 121.223 -0.122 0.000 2.255 173 L HA 0.403 4.743 4.340 -0.000 0.000 0.289 173 L C -0.474 176.376 176.870 -0.033 0.000 1.046 173 L CA -0.547 54.227 54.840 -0.110 0.000 0.816 173 L CB 0.900 42.839 42.059 -0.200 0.000 1.197 173 L HN 0.438 nan 8.230 nan 0.000 0.427 174 L N 3.440 124.649 121.223 -0.023 0.000 2.289 174 L HA 0.294 4.634 4.340 -0.000 0.000 0.285 174 L C 0.265 177.123 176.870 -0.020 0.000 1.049 174 L CA 0.067 54.883 54.840 -0.040 0.000 0.804 174 L CB 1.190 43.188 42.059 -0.101 0.000 1.195 174 L HN 0.414 nan 8.230 nan 0.000 0.428 175 D N 6.030 126.406 120.400 -0.040 0.000 2.600 175 D HA 0.404 5.044 4.640 -0.000 0.000 0.226 175 D C -0.402 175.884 176.300 -0.024 0.000 1.119 175 D CA 0.340 54.318 54.000 -0.038 0.000 1.051 175 D CB 0.346 41.111 40.800 -0.059 0.000 1.106 175 D HN 0.587 nan 8.370 nan 0.000 0.491 176 A N 0.236 123.043 122.820 -0.022 0.000 2.608 176 A HA 0.508 4.828 4.320 -0.000 0.000 0.292 176 A C 0.499 178.074 177.584 -0.016 0.000 1.066 176 A CA -0.448 51.578 52.037 -0.017 0.000 0.676 176 A CB 1.337 20.338 19.000 0.001 0.000 1.277 176 A HN 0.213 nan 8.150 nan 0.000 0.413 177 S N -0.443 115.250 115.700 -0.011 0.000 2.998 177 S HA 0.249 4.718 4.470 -0.000 0.000 0.208 177 S C 0.597 175.217 174.600 0.033 0.000 0.876 177 S CA 0.961 59.163 58.200 0.003 0.000 0.836 177 S CB -0.415 62.774 63.200 -0.019 0.000 0.817 177 S HN 0.876 nan 8.310 nan 0.000 0.631 178 T N 4.348 118.911 114.554 0.014 0.000 2.779 178 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 178 T C -0.584 174.121 174.700 0.008 0.000 0.938 178 T CA -0.319 61.793 62.100 0.019 0.000 1.119 178 T CB 0.280 69.150 68.868 0.004 0.000 0.891 178 T HN 0.130 nan 8.240 nan 0.000 0.526 179 L N 4.491 125.724 121.223 0.017 0.000 2.462 179 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 179 L C 1.389 178.259 176.870 -0.001 0.000 1.166 179 L CA 0.263 55.109 54.840 0.010 0.000 0.880 179 L CB 0.084 42.146 42.059 0.004 0.000 1.142 179 L HN 0.688 nan 8.230 nan 0.000 0.473 180 L N 0.923 122.124 121.223 -0.038 0.000 2.418 180 L HA 0.057 4.397 4.340 -0.000 0.000 0.218 180 L C 1.269 178.098 176.870 -0.067 0.000 1.125 180 L CA 0.223 55.020 54.840 -0.072 0.000 0.835 180 L CB -0.190 41.795 42.059 -0.124 0.000 0.953 180 L HN 0.647 nan 8.230 nan 0.000 0.454 181 S N 0.806 116.489 115.700 -0.027 0.000 2.601 181 S HA 0.059 4.529 4.470 -0.000 0.000 0.271 181 S C 1.374 176.004 174.600 0.050 0.000 1.305 181 S CA -0.682 57.540 58.200 0.036 0.000 1.022 181 S CB 0.728 64.076 63.200 0.247 0.000 0.940 181 S HN 0.375 nan 8.310 nan 0.000 0.525 182 N N 2.594 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-0.158 0.000 0.948 185 S CB -0.015 63.128 63.200 -0.094 0.000 0.779 185 S HN 0.499 nan 8.310 nan 0.000 0.487 186 M N -0.372 118.992 119.600 -0.393 0.000 2.644 186 M HA 0.679 5.159 4.480 -0.000 0.000 0.304 186 M C -1.849 174.001 176.300 -0.750 0.000 1.215 186 M CA -1.232 53.749 55.300 -0.532 0.000 0.871 186 M CB 0.233 32.559 32.600 -0.457 0.000 1.740 186 M HN -0.034 nan 8.290 nan 0.000 0.464 187 F N 1.390 121.099 119.950 -0.402 0.000 2.421 187 F HA 0.663 5.190 4.527 -0.000 0.000 0.337 187 F C -0.450 175.135 175.800 -0.358 0.000 1.105 187 F CA -0.263 57.507 58.000 -0.383 0.000 1.049 187 F CB 1.018 39.617 39.000 -0.668 0.000 1.139 187 F HN 0.426 nan 8.300 nan 0.000 0.479 188 F N 0.000 119.979 119.950 0.049 0.000 2.286 188 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 188 F CA 0.000 57.909 58.000 -0.152 0.000 1.383 188 F CB 0.000 38.800 39.000 -0.334 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574