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 2wvj_1_E DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYSKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.285 176.300 -0.024 0.000 0.893 18 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 18 R CB 0.000 30.304 30.300 0.007 0.000 0.687 19 G N 1.276 110.052 108.800 -0.040 0.000 2.476 19 G HA2 0.555 4.515 3.960 -0.000 0.000 0.286 19 G HA3 0.555 4.515 3.960 -0.000 0.000 0.286 19 G C -0.850 174.016 174.900 -0.058 0.000 1.177 19 G CA -0.136 44.924 45.100 -0.065 0.000 0.870 19 G HN 0.591 nan 8.290 nan 0.000 0.528 20 Q N -0.928 118.828 119.800 -0.073 0.000 2.578 20 Q HA 0.540 4.880 4.340 -0.000 0.000 0.284 20 Q C -1.800 174.163 176.000 -0.062 0.000 0.960 20 Q CA -0.925 54.845 55.803 -0.055 0.000 0.809 20 Q CB 1.377 30.093 28.738 -0.037 0.000 1.462 20 Q HN 0.440 nan 8.270 nan 0.000 0.392 21 I N 1.493 122.038 120.570 -0.043 0.000 2.406 21 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 21 I C -0.682 175.422 176.117 -0.022 0.000 0.999 21 I CA -0.703 60.575 61.300 -0.036 0.000 1.124 21 I CB 1.951 39.935 38.000 -0.027 0.000 1.289 21 I HN 0.515 nan 8.210 nan 0.000 0.441 22 Q N 5.336 125.124 119.800 -0.020 0.000 2.316 22 Q HA 0.664 5.003 4.340 -0.000 0.000 0.264 22 Q C -1.231 174.764 176.000 -0.008 0.000 0.987 22 Q CA -0.885 54.913 55.803 -0.007 0.000 0.852 22 Q CB 3.262 32.002 28.738 0.005 0.000 1.287 22 Q HN 0.423 nan 8.270 nan 0.000 0.448 23 V N 3.476 123.385 119.914 -0.008 0.000 2.495 23 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 23 V C -0.410 175.676 176.094 -0.013 0.000 1.031 23 V CA -0.691 61.602 62.300 -0.012 0.000 0.871 23 V CB 1.516 33.330 31.823 -0.015 0.000 0.988 23 V HN 0.665 nan 8.190 nan 0.000 0.432 24 I N 5.877 126.437 120.570 -0.017 0.000 2.371 24 I HA 0.430 4.600 4.170 -0.000 0.000 0.282 24 I C -0.275 175.821 176.117 -0.034 0.000 1.031 24 I CA -0.034 61.255 61.300 -0.019 0.000 1.180 24 I CB 0.935 38.927 38.000 -0.012 0.000 1.336 24 I HN 0.393 nan 8.210 nan 0.000 0.467 25 L N 5.063 126.264 121.223 -0.036 0.000 2.416 25 L HA 0.973 5.312 4.340 -0.000 0.000 0.263 25 L C 0.637 177.476 176.870 -0.051 0.000 1.065 25 L CA -0.616 54.196 54.840 -0.048 0.000 0.798 25 L CB 1.616 43.652 42.059 -0.039 0.000 1.267 25 L HN 0.733 nan 8.230 nan 0.000 0.467 26 G N -0.213 108.551 108.800 -0.062 0.000 2.350 26 G HA2 0.192 4.152 3.960 -0.000 0.000 0.304 26 G HA3 0.192 4.152 3.960 -0.000 0.000 0.304 26 G C -3.256 171.598 174.900 -0.077 0.000 1.421 26 G CA -0.801 44.259 45.100 -0.067 0.000 0.934 26 G HN 0.315 nan 8.290 nan 0.000 0.632 27 P HA 0.358 nan 4.420 nan 0.000 0.277 27 P C 0.414 177.638 177.300 -0.127 0.000 1.276 27 P CA -0.408 62.648 63.100 -0.073 0.000 0.788 27 P CB 0.542 32.212 31.700 -0.049 0.000 1.114 28 M N -0.650 118.816 119.600 -0.224 0.000 2.250 28 M HA 0.098 4.578 4.480 -0.000 0.000 0.325 28 M C 0.355 176.438 176.300 -0.361 0.000 1.084 28 M CA 0.804 55.783 55.300 -0.534 0.000 1.161 28 M CB -0.802 31.179 32.600 -1.032 0.000 1.481 28 M HN 0.386 nan 8.290 nan 0.000 0.449 29 F N -1.316 118.642 119.950 0.013 0.000 2.884 29 F HA -0.292 4.235 4.527 -0.000 0.000 0.294 29 F C 1.417 177.223 175.800 0.010 0.000 0.723 29 F CA 0.392 58.404 58.000 0.021 0.000 1.294 29 F CB -2.320 36.701 39.000 0.034 0.000 1.551 29 F HN 0.714 nan 8.300 nan 0.000 0.363 30 S N -0.455 115.298 115.700 0.089 0.000 2.575 30 S HA 0.482 4.952 4.470 -0.000 0.000 0.215 30 S C 1.551 176.174 174.600 0.039 0.000 0.966 30 S CA 0.474 58.705 58.200 0.053 0.000 0.911 30 S CB 0.903 64.106 63.200 0.005 0.000 0.780 30 S HN 1.643 nan 8.310 nan 0.000 0.514 31 G N 2.106 110.934 108.800 0.046 0.000 2.198 31 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 31 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 31 G C 0.602 175.512 174.900 0.016 0.000 1.042 31 G CA 0.456 45.578 45.100 0.037 0.000 0.791 31 G HN 0.531 nan 8.290 nan 0.000 0.502 32 K N -0.006 120.393 120.400 -0.001 0.000 2.063 32 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 32 K C 2.662 179.262 176.600 0.001 0.000 1.048 32 K CA 1.545 57.825 56.287 -0.011 0.000 0.928 32 K CB -0.229 32.250 32.500 -0.035 0.000 0.713 32 K HN 0.329 nan 8.250 nan 0.000 0.442 33 S N 0.473 116.177 115.700 0.008 0.000 2.368 33 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 33 S C 1.983 176.598 174.600 0.026 0.000 1.030 33 S CA 1.699 59.912 58.200 0.020 0.000 0.999 33 S CB -0.280 62.936 63.200 0.028 0.000 0.844 33 S HN 0.368 nan 8.310 nan 0.000 0.459 34 T N 1.232 115.802 114.554 0.027 0.000 2.777 34 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 34 T C 1.839 176.554 174.700 0.025 0.000 1.040 34 T CA 1.480 63.597 62.100 0.028 0.000 1.141 34 T CB -0.309 68.576 68.868 0.030 0.000 0.868 34 T HN 0.377 nan 8.240 nan 0.000 0.444 35 E N 1.196 121.409 120.200 0.020 0.000 2.072 35 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 35 E C 1.995 178.611 176.600 0.025 0.000 0.985 35 E CA 0.649 57.060 56.400 0.019 0.000 0.801 35 E CB -0.600 29.107 29.700 0.012 0.000 0.750 35 E HN 0.353 nan 8.360 nan 0.000 0.452 36 L N -0.153 121.084 121.223 0.024 0.000 1.989 36 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 36 L C 2.127 179.021 176.870 0.041 0.000 1.071 36 L CA 1.996 56.854 54.840 0.030 0.000 0.749 36 L CB -0.539 41.534 42.059 0.024 0.000 0.890 36 L HN 0.208 nan 8.230 nan 0.000 0.431 37 M N -0.714 118.909 119.600 0.038 0.000 2.159 37 M HA -0.178 4.301 4.480 -0.000 0.000 0.263 37 M C 2.437 178.765 176.300 0.046 0.000 1.063 37 M CA 1.495 56.821 55.300 0.043 0.000 1.110 37 M CB -1.389 31.233 32.600 0.037 0.000 1.374 37 M HN 0.363 nan 8.290 nan 0.000 0.411 38 R N 0.190 120.712 120.500 0.038 0.000 2.083 38 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 38 R C 2.310 178.633 176.300 0.039 0.000 1.137 38 R CA 1.617 57.735 56.100 0.031 0.000 0.951 38 R CB -0.036 30.276 30.300 0.020 0.000 0.851 38 R HN 0.332 nan 8.270 nan 0.000 0.434 39 R N -0.309 120.225 120.500 0.056 0.000 2.073 39 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 39 R C 2.345 178.762 176.300 0.196 0.000 1.134 39 R CA 1.560 57.717 56.100 0.095 0.000 0.952 39 R CB -0.369 29.997 30.300 0.110 0.000 0.850 39 R HN 0.114 nan 8.270 nan 0.000 0.433 40 V N 1.201 121.217 119.914 0.169 0.000 2.295 40 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 40 V C 2.301 178.513 176.094 0.198 0.000 1.049 40 V CA 1.733 64.150 62.300 0.194 0.000 1.024 40 V CB -0.507 31.370 31.823 0.090 0.000 0.648 40 V HN 0.311 nan 8.190 nan 0.000 0.447 41 R N -0.347 120.223 120.500 0.116 0.000 2.152 41 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 41 R C 2.501 178.843 176.300 0.071 0.000 1.117 41 R CA 1.194 57.346 56.100 0.087 0.000 0.981 41 R CB -0.334 29.998 30.300 0.053 0.000 0.870 41 R HN 0.498 nan 8.270 nan 0.000 0.451 42 R N -0.241 120.275 120.500 0.025 0.000 2.091 42 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 42 R C 1.955 178.195 176.300 -0.100 0.000 1.136 42 R CA 1.664 57.710 56.100 -0.091 0.000 0.959 42 R CB -0.297 29.864 30.300 -0.232 0.000 0.856 42 R HN 0.177 nan 8.270 nan 0.000 0.437 43 F N 0.548 120.518 119.950 0.034 0.000 2.163 43 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 43 F C 2.825 178.749 175.800 0.206 0.000 1.094 43 F CA 1.222 59.276 58.000 0.091 0.000 1.290 43 F CB -0.333 38.584 39.000 -0.138 0.000 1.017 43 F HN 0.076 nan 8.300 nan 0.000 0.483 44 Q N 0.384 120.366 119.800 0.302 0.000 2.096 44 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 44 Q C 2.323 178.413 176.000 0.150 0.000 0.982 44 Q CA 1.392 57.319 55.803 0.207 0.000 0.850 44 Q CB -0.233 28.587 28.738 0.137 0.000 0.901 44 Q HN 0.368 nan 8.270 nan 0.000 0.422 45 I N 0.465 121.102 120.570 0.112 0.000 2.614 45 I HA -0.143 4.027 4.170 -0.000 0.000 0.258 45 I C 1.434 177.590 176.117 0.065 0.000 1.189 45 I CA 1.066 62.406 61.300 0.068 0.000 1.462 45 I CB -0.554 37.469 38.000 0.039 0.000 1.092 45 I HN 0.200 nan 8.210 nan 0.000 0.442 46 A N -0.197 122.689 122.820 0.110 0.000 2.337 46 A HA 0.077 4.397 4.320 -0.000 0.000 0.227 46 A C 0.979 178.582 177.584 0.032 0.000 1.259 46 A CA -0.021 52.068 52.037 0.087 0.000 0.870 46 A CB -0.072 19.014 19.000 0.143 0.000 0.927 46 A HN 0.556 nan 8.150 nan 0.000 0.497 47 Q N -2.796 117.040 119.800 0.059 0.000 2.431 47 Q HA -0.203 4.137 4.340 -0.000 0.000 0.230 47 Q C -1.031 174.961 176.000 -0.013 0.000 0.701 47 Q CA 0.777 56.582 55.803 0.003 0.000 1.290 47 Q CB -2.613 26.094 28.738 -0.053 0.000 1.362 47 Q HN 0.733 nan 8.270 nan 0.000 0.762 48 Y N 1.412 121.764 120.300 0.086 0.000 2.411 48 Y HA 0.142 4.692 4.550 -0.000 0.000 0.333 48 Y C 1.326 177.257 175.900 0.052 0.000 1.186 48 Y CA 0.450 58.599 58.100 0.082 0.000 1.381 48 Y CB 0.596 39.144 38.460 0.146 0.000 1.273 48 Y HN -0.134 nan 8.280 nan 0.000 0.546 49 K N 2.716 123.232 120.400 0.194 0.000 2.322 49 K HA 0.366 4.686 4.320 -0.000 0.000 0.283 49 K C -1.043 175.614 176.600 0.094 0.000 1.042 49 K CA -0.212 56.142 56.287 0.112 0.000 0.958 49 K CB 0.333 32.874 32.500 0.069 0.000 0.984 49 K HN 0.547 nan 8.250 nan 0.000 0.473 50 C N 3.114 122.454 119.300 0.067 0.000 2.707 50 C HA 0.621 5.081 4.460 -0.000 0.000 0.313 50 C C -1.074 173.930 174.990 0.024 0.000 1.209 50 C CA -1.019 58.019 59.018 0.034 0.000 1.635 50 C CB 1.002 28.774 27.740 0.053 0.000 2.206 50 C HN 0.731 nan 8.230 nan 0.000 0.485 51 L N 2.339 123.567 121.223 0.009 0.000 2.436 51 L HA 0.836 5.176 4.340 -0.000 0.000 0.268 51 L C -1.119 175.755 176.870 0.008 0.000 0.974 51 L CA -0.115 54.733 54.840 0.013 0.000 0.826 51 L CB 1.786 43.856 42.059 0.018 0.000 1.291 51 L HN 0.524 nan 8.230 nan 0.000 0.406 52 V N 6.225 126.146 119.914 0.012 0.000 2.417 52 V HA 0.517 4.636 4.120 -0.000 0.000 0.291 52 V C -0.029 176.069 176.094 0.006 0.000 1.024 52 V CA -0.366 61.940 62.300 0.011 0.000 0.861 52 V CB 1.572 33.409 31.823 0.023 0.000 0.985 52 V HN 0.611 nan 8.190 nan 0.000 0.436 53 I N 4.821 125.383 120.570 -0.014 0.000 2.412 53 I HA 0.553 4.723 4.170 -0.000 0.000 0.296 53 I C -0.056 176.101 176.117 0.067 0.000 0.987 53 I CA -0.410 60.876 61.300 -0.023 0.000 1.180 53 I CB 1.516 39.409 38.000 -0.178 0.000 1.340 53 I HN 0.507 nan 8.210 nan 0.000 0.455 54 K N 4.399 124.886 120.400 0.146 0.000 2.385 54 K HA 0.353 4.673 4.320 -0.000 0.000 0.248 54 K C -1.297 175.524 176.600 0.369 0.000 0.955 54 K CA -0.800 55.626 56.287 0.231 0.000 0.816 54 K CB 1.858 34.432 32.500 0.124 0.000 1.250 54 K HN 0.444 nan 8.250 nan 0.000 0.434 55 Y N 2.662 123.070 120.300 0.180 0.000 2.537 55 Y HA 0.148 4.698 4.550 -0.000 0.000 0.339 55 Y C 0.754 176.595 175.900 -0.098 0.000 1.066 55 Y CA 0.299 58.351 58.100 -0.079 0.000 1.357 55 Y CB 0.831 39.121 38.460 -0.283 0.000 1.175 55 Y HN 0.768 nan 8.280 nan 0.000 0.525 56 A N 6.060 128.603 122.820 -0.462 0.000 1.933 56 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 56 A C 2.015 179.265 177.584 -0.557 0.000 1.175 56 A CA 1.599 53.398 52.037 -0.397 0.000 0.628 56 A CB -0.310 18.533 19.000 -0.262 0.000 0.814 56 A HN 0.829 nan 8.150 nan 0.000 0.444 57 K N -0.307 119.450 120.400 -1.072 0.000 2.486 57 K HA -0.033 4.286 4.320 -0.000 0.000 0.194 57 K C -0.240 176.068 176.600 -0.487 0.000 1.033 57 K CA 0.351 56.179 56.287 -0.764 0.000 1.004 57 K CB 0.080 32.098 32.500 -0.803 0.000 0.798 57 K HN 0.329 nan 8.250 nan 0.000 0.495 58 D N 1.796 121.943 120.400 -0.421 0.000 2.443 58 D HA 0.013 4.653 4.640 -0.000 0.000 0.221 58 D C -0.317 175.922 176.300 -0.101 0.000 1.097 58 D CA 0.004 53.913 54.000 -0.151 0.000 0.865 58 D CB 1.001 41.795 40.800 -0.009 0.000 1.034 58 D HN 0.045 nan 8.370 nan 0.000 0.511 59 T N 0.902 115.408 114.554 -0.080 0.000 3.256 59 T HA 0.377 4.727 4.350 -0.000 0.000 0.249 59 T C 0.743 175.433 174.700 -0.015 0.000 0.975 59 T CA -0.707 61.362 62.100 -0.052 0.000 1.011 59 T CB 0.340 69.169 68.868 -0.064 0.000 1.127 59 T HN 0.123 nan 8.240 nan 0.000 0.543 76 L N 3.216 124.451 121.223 0.019 0.000 2.418 76 L HA 0.321 4.661 4.340 -0.000 0.000 0.274 76 L C -1.781 175.108 176.870 0.031 0.000 1.135 76 L CA -1.480 53.370 54.840 0.017 0.000 0.870 76 L CB 1.091 43.155 42.059 0.007 0.000 1.154 76 L HN 0.396 nan 8.230 nan 0.000 0.462 77 P HA 0.347 nan 4.420 nan 0.000 0.275 77 P C -1.096 176.239 177.300 0.059 0.000 1.227 77 P CA -0.258 62.864 63.100 0.037 0.000 0.781 77 P CB 1.751 33.445 31.700 -0.011 0.000 0.906 78 A N 1.795 124.698 122.820 0.140 0.000 2.610 78 A HA 0.518 4.837 4.320 -0.000 0.000 0.291 78 A C 0.175 177.946 177.584 0.311 0.000 1.086 78 A CA -0.440 51.717 52.037 0.201 0.000 0.677 78 A CB 0.500 19.612 19.000 0.188 0.000 1.278 78 A HN 0.486 nan 8.150 nan 0.000 0.414 79 C N -0.068 119.383 119.300 0.252 0.000 3.364 79 C HA 0.551 5.011 4.460 -0.000 0.000 0.340 79 C C 0.092 175.283 174.990 0.334 0.000 1.336 79 C CA 0.018 59.162 59.018 0.210 0.000 1.778 79 C CB -0.600 27.185 27.740 0.075 0.000 2.398 79 C HN 0.617 nan 8.230 nan 0.000 0.667 80 L N 1.103 122.523 121.223 0.328 0.000 2.438 80 L HA 0.374 4.714 4.340 -0.000 0.000 0.270 80 L C 0.236 177.143 176.870 0.062 0.000 0.972 80 L CA -0.338 54.642 54.840 0.233 0.000 0.831 80 L CB 1.817 43.948 42.059 0.120 0.000 1.273 80 L HN 0.215 nan 8.230 nan 0.000 0.405 81 L N 3.063 124.195 121.223 -0.152 0.000 2.201 81 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 81 L C 2.353 179.017 176.870 -0.343 0.000 1.105 81 L CA 1.030 55.492 54.840 -0.631 0.000 0.775 81 L CB -0.401 40.883 42.059 -1.292 0.000 0.913 81 L HN 0.689 nan 8.230 nan 0.000 0.440 82 R N 0.364 120.826 120.500 -0.063 0.000 2.120 82 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 82 R C 1.372 177.700 176.300 0.047 0.000 1.123 82 R CA 1.504 57.645 56.100 0.068 0.000 0.975 82 R CB -0.084 30.263 30.300 0.077 0.000 0.866 82 R HN 0.325 nan 8.270 nan 0.000 0.446 83 D N -0.591 119.818 120.400 0.015 0.000 2.378 83 D HA -0.067 4.573 4.640 -0.000 0.000 0.222 83 D C 0.893 177.201 176.300 0.014 0.000 0.980 83 D CA 0.675 54.688 54.000 0.020 0.000 0.907 83 D CB 0.517 41.332 40.800 0.025 0.000 0.899 83 D HN 0.086 nan 8.370 nan 0.000 0.527 84 V N -0.212 119.701 119.914 -0.002 0.000 3.337 84 V HA 0.238 4.357 4.120 -0.000 0.000 0.307 84 V C 1.695 177.840 176.094 0.087 0.000 1.505 84 V CA 0.376 62.679 62.300 0.004 0.000 1.072 84 V CB 0.791 32.577 31.823 -0.062 0.000 0.929 84 V HN 0.076 nan 8.190 nan 0.000 0.455 85 A N -0.490 122.426 122.820 0.159 0.000 1.972 85 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 85 A C 1.945 179.600 177.584 0.117 0.000 1.169 85 A CA 2.169 54.361 52.037 0.258 0.000 0.635 85 A CB -0.229 18.917 19.000 0.244 0.000 0.810 85 A HN 0.574 nan 8.150 nan 0.000 0.446 86 Q N -0.677 119.167 119.800 0.074 0.000 2.079 86 Q HA -0.213 4.127 4.340 -0.000 0.000 0.200 86 Q C 1.912 177.934 176.000 0.036 0.000 0.974 86 Q CA 1.810 57.638 55.803 0.041 0.000 0.840 86 Q CB -0.066 28.691 28.738 0.031 0.000 0.898 86 Q HN 0.739 nan 8.270 nan 0.000 0.430 87 E N 0.134 120.360 120.200 0.043 0.000 2.077 87 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 87 E C 1.739 178.364 176.600 0.042 0.000 0.989 87 E CA 1.305 57.727 56.400 0.036 0.000 0.800 87 E CB -0.244 29.475 29.700 0.032 0.000 0.746 87 E HN 0.437 nan 8.360 nan 0.000 0.452 88 A N 0.578 123.443 122.820 0.075 0.000 1.933 88 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 88 A C 1.992 179.581 177.584 0.007 0.000 1.175 88 A CA 0.949 53.033 52.037 0.079 0.000 0.628 88 A CB -0.466 18.669 19.000 0.224 0.000 0.814 88 A HN 0.166 nan 8.150 nan 0.000 0.444 89 L N -0.253 120.970 121.223 -0.001 0.000 2.127 89 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 89 L C 2.251 179.111 176.870 -0.016 0.000 1.089 89 L CA 1.773 56.597 54.840 -0.026 0.000 0.757 89 L CB -1.187 40.861 42.059 -0.019 0.000 0.899 89 L HN 0.404 nan 8.230 nan 0.000 0.434 90 G N -1.927 106.872 108.800 -0.001 0.000 3.383 90 G HA2 0.326 4.286 3.960 -0.000 0.000 0.251 90 G HA3 0.326 4.286 3.960 -0.000 0.000 0.251 90 G C -0.129 174.776 174.900 0.008 0.000 1.203 90 G CA 0.045 45.147 45.100 0.004 0.000 0.852 90 G HN 0.083 nan 8.290 nan 0.000 0.531 91 V N -0.646 119.270 119.914 0.003 0.000 2.962 91 V HA 0.609 4.729 4.120 -0.000 0.000 0.313 91 V C 0.726 176.816 176.094 -0.007 0.000 1.099 91 V CA -0.052 62.252 62.300 0.007 0.000 0.971 91 V CB 1.939 33.766 31.823 0.007 0.000 1.028 91 V HN 0.157 nan 8.190 nan 0.000 0.430 92 A N 3.331 126.159 122.820 0.013 0.000 1.984 92 A HA 0.392 4.712 4.320 -0.000 0.000 0.214 92 A C 0.438 177.928 177.584 -0.157 0.000 1.173 92 A CA 0.577 52.610 52.037 -0.007 0.000 0.673 92 A CB 0.264 19.370 19.000 0.177 0.000 0.830 92 A HN 0.637 nan 8.150 nan 0.000 0.453 93 V N 0.941 120.749 119.914 -0.177 0.000 2.531 93 V HA 0.448 4.568 4.120 -0.000 0.000 0.301 93 V C -1.060 174.941 176.094 -0.156 0.000 1.034 93 V CA -0.324 61.795 62.300 -0.302 0.000 0.865 93 V CB 1.492 33.022 31.823 -0.488 0.000 0.995 93 V HN 0.325 nan 8.190 nan 0.000 0.424 94 I N 3.866 124.354 120.570 -0.136 0.000 2.382 94 I HA 0.637 4.807 4.170 -0.000 0.000 0.286 94 I C 0.729 176.821 176.117 -0.042 0.000 1.002 94 I CA -0.263 61.009 61.300 -0.047 0.000 1.135 94 I CB 1.858 39.873 38.000 0.024 0.000 1.288 94 I HN 0.710 nan 8.210 nan 0.000 0.448 95 G N 7.040 115.825 108.800 -0.024 0.000 2.356 95 G HA2 0.773 4.733 3.960 -0.000 0.000 0.322 95 G HA3 0.773 4.733 3.960 -0.000 0.000 0.322 95 G C -0.710 174.181 174.900 -0.015 0.000 1.125 95 G CA -0.402 44.690 45.100 -0.013 0.000 0.885 95 G HN 0.515 nan 8.290 nan 0.000 0.467 96 I N 1.711 122.271 120.570 -0.016 0.000 2.439 96 I HA 0.199 4.369 4.170 -0.000 0.000 0.285 96 I C -1.116 175.023 176.117 0.038 0.000 1.021 96 I CA -0.728 60.554 61.300 -0.031 0.000 1.091 96 I CB 2.221 40.153 38.000 -0.114 0.000 1.242 96 I HN 0.364 nan 8.210 nan 0.000 0.439 97 D N 5.565 126.024 120.400 0.097 0.000 2.175 97 D HA 0.242 4.881 4.640 -0.000 0.000 0.248 97 D C -0.088 176.326 176.300 0.190 0.000 1.047 97 D CA 0.287 54.354 54.000 0.112 0.000 0.883 97 D CB 0.920 41.780 40.800 0.100 0.000 1.180 97 D HN 0.540 nan 8.370 nan 0.000 0.438 98 E N 1.628 121.879 120.200 0.086 0.000 2.320 98 E HA -0.202 4.148 4.350 -0.000 0.000 0.234 98 E C 0.981 177.583 176.600 0.003 0.000 1.183 98 E CA 0.389 56.801 56.400 0.020 0.000 0.713 98 E CB -1.321 28.485 29.700 0.177 0.000 1.226 98 E HN 0.687 nan 8.360 nan 0.000 0.382 99 G N 1.448 110.262 108.800 0.023 0.000 2.479 99 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 99 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 99 G C 1.456 176.324 174.900 -0.053 0.000 1.115 99 G CA 0.972 46.142 45.100 0.116 0.000 0.757 99 G HN 0.484 nan 8.290 nan 0.000 0.560 100 Q N -0.087 119.482 119.800 -0.384 0.000 2.291 100 Q HA -0.065 4.275 4.340 -0.000 0.000 0.206 100 Q C 1.760 177.378 176.000 -0.637 0.000 0.976 100 Q CA 0.975 56.413 55.803 -0.607 0.000 0.875 100 Q CB -0.656 27.367 28.738 -1.191 0.000 0.927 100 Q HN 0.557 nan 8.270 nan 0.000 0.450 101 F N -0.269 119.326 119.950 -0.591 0.000 2.789 101 F HA 0.226 4.753 4.527 -0.000 0.000 0.300 101 F C 0.215 175.592 175.800 -0.704 0.000 1.132 101 F CA -0.477 57.016 58.000 -0.846 0.000 1.404 101 F CB 0.376 38.281 39.000 -1.824 0.000 1.114 101 F HN -0.134 nan 8.300 nan 0.000 0.584 102 F N 2.246 122.131 119.950 -0.108 0.000 2.404 102 F HA 0.258 4.785 4.527 -0.000 0.000 0.358 102 F C -1.386 174.400 175.800 -0.023 0.000 1.120 102 F CA -2.821 55.153 58.000 -0.042 0.000 1.144 102 F CB 0.440 39.399 39.000 -0.069 0.000 1.133 102 F HN -0.222 nan 8.300 nan 0.000 0.495 103 P HA -0.106 nan 4.420 nan 0.000 0.225 103 P C 0.369 177.734 177.300 0.108 0.000 1.156 103 P CA 1.035 64.201 63.100 0.109 0.000 0.787 103 P CB 0.137 31.894 31.700 0.094 0.000 0.802 104 D N -0.957 119.520 120.400 0.128 0.000 2.427 104 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 104 D C 1.493 177.860 176.300 0.111 0.000 1.157 104 D CA -0.674 53.390 54.000 0.107 0.000 0.828 104 D CB -0.735 40.126 40.800 0.101 0.000 0.974 104 D HN 0.020 nan 8.370 nan 0.000 0.498 105 I N 0.526 121.160 120.570 0.108 0.000 2.151 105 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 105 I C 1.921 178.100 176.117 0.103 0.000 1.080 105 I CA 1.263 62.617 61.300 0.090 0.000 1.339 105 I CB -0.044 38.009 38.000 0.088 0.000 1.039 105 I HN -0.050 nan 8.210 nan 0.000 0.409 106 V N 2.312 122.273 119.914 0.079 0.000 2.237 106 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 106 V C 2.632 178.765 176.094 0.064 0.000 1.046 106 V CA 2.306 64.641 62.300 0.059 0.000 1.007 106 V CB -1.314 30.534 31.823 0.042 0.000 0.638 106 V HN 0.599 nan 8.190 nan 0.000 0.445 107 E N 0.062 120.308 120.200 0.076 0.000 2.110 107 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 107 E C 2.241 178.886 176.600 0.074 0.000 0.988 107 E CA 1.786 58.224 56.400 0.064 0.000 0.804 107 E CB -0.689 29.050 29.700 0.066 0.000 0.745 107 E HN 0.560 nan 8.360 nan 0.000 0.458 108 F N 1.945 121.878 119.950 -0.028 0.000 2.075 108 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 108 F C 2.415 178.181 175.800 -0.057 0.000 1.113 108 F CA 1.649 59.620 58.000 -0.048 0.000 1.218 108 F CB -0.379 38.577 39.000 -0.074 0.000 0.984 108 F HN 0.046 nan 8.300 nan 0.000 0.472 109 C N 0.131 119.491 119.300 0.100 0.000 2.440 109 C HA -0.127 4.333 4.460 -0.000 0.000 0.278 109 C C 2.647 177.582 174.990 -0.092 0.000 1.295 109 C CA 1.282 60.297 59.018 -0.006 0.000 1.738 109 C CB -1.054 26.720 27.740 0.057 0.000 1.987 109 C HN 0.607 nan 8.230 nan 0.000 0.492 110 E N 1.733 121.898 120.200 -0.060 0.000 2.028 110 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 110 E C 2.151 178.688 176.600 -0.104 0.000 0.988 110 E CA 1.858 58.220 56.400 -0.064 0.000 0.799 110 E CB -0.457 29.224 29.700 -0.031 0.000 0.755 110 E HN 0.456 nan 8.360 nan 0.000 0.447 111 A N 0.726 123.467 122.820 -0.132 0.000 1.892 111 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 111 A C 2.257 179.710 177.584 -0.219 0.000 1.188 111 A CA 2.253 54.194 52.037 -0.161 0.000 0.631 111 A CB -0.585 18.314 19.000 -0.167 0.000 0.822 111 A HN 0.332 nan 8.150 nan 0.000 0.447 112 M N -0.657 118.737 119.600 -0.343 0.000 2.132 112 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 112 M C 2.539 178.714 176.300 -0.210 0.000 1.065 112 M CA 1.566 56.658 55.300 -0.347 0.000 1.122 112 M CB -1.528 30.748 32.600 -0.540 0.000 1.365 112 M HN 0.494 nan 8.290 nan 0.000 0.411 113 A N 0.787 123.505 122.820 -0.170 0.000 1.902 113 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 113 A C 1.922 179.450 177.584 -0.093 0.000 1.181 113 A CA 1.652 53.618 52.037 -0.118 0.000 0.623 113 A CB -0.734 18.211 19.000 -0.092 0.000 0.818 113 A HN 0.485 nan 8.150 nan 0.000 0.443 114 N N 0.318 118.963 118.700 -0.091 0.000 2.381 114 N HA -0.013 4.727 4.740 -0.000 0.000 0.182 114 N C 1.389 176.857 175.510 -0.070 0.000 1.025 114 N CA 1.149 54.158 53.050 -0.070 0.000 0.888 114 N CB -0.359 38.091 38.487 -0.062 0.000 0.965 114 N HN 0.476 nan 8.380 nan 0.000 0.438 115 A N -0.324 122.441 122.820 -0.091 0.000 2.278 115 A HA 0.453 4.773 4.320 -0.000 0.000 0.212 115 A C 1.440 178.982 177.584 -0.072 0.000 1.213 115 A CA 0.631 52.619 52.037 -0.082 0.000 0.840 115 A CB -0.257 18.682 19.000 -0.103 0.000 0.866 115 A HN 0.279 nan 8.150 nan 0.000 0.489 116 G N -0.885 107.872 108.800 -0.072 0.000 2.159 116 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.227 116 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.227 116 G C 0.122 174.976 174.900 -0.077 0.000 0.986 116 G CA 0.317 45.383 45.100 -0.058 0.000 0.651 116 G HN 0.494 nan 8.290 nan 0.000 0.523 117 K N 1.187 121.522 120.400 -0.109 0.000 2.185 117 K HA 0.589 4.909 4.320 -0.000 0.000 0.271 117 K C 0.446 176.944 176.600 -0.169 0.000 1.013 117 K CA 0.139 56.342 56.287 -0.141 0.000 0.943 117 K CB 0.856 33.264 32.500 -0.155 0.000 0.998 117 K HN 0.060 nan 8.250 nan 0.000 0.468 118 T N 2.178 116.584 114.554 -0.247 0.000 2.723 118 T HA 0.273 4.623 4.350 -0.000 0.000 0.297 118 T C -0.581 173.973 174.700 -0.245 0.000 0.925 118 T CA -0.620 61.306 62.100 -0.291 0.000 1.030 118 T CB 0.213 68.757 68.868 -0.540 0.000 0.905 118 T HN 0.136 nan 8.240 nan 0.000 0.502 119 V N 6.101 125.922 119.914 -0.155 0.000 2.370 119 V HA 0.514 4.634 4.120 -0.000 0.000 0.283 119 V C -0.027 176.026 176.094 -0.068 0.000 1.023 119 V CA -0.821 61.421 62.300 -0.097 0.000 0.857 119 V CB 1.153 32.939 31.823 -0.061 0.000 0.985 119 V HN 0.772 nan 8.190 nan 0.000 0.443 120 I N 5.003 125.541 120.570 -0.053 0.000 2.436 120 I HA 0.570 4.739 4.170 -0.000 0.000 0.289 120 I C -0.790 175.320 176.117 -0.011 0.000 1.010 120 I CA -0.826 60.458 61.300 -0.026 0.000 1.098 120 I CB 2.146 40.137 38.000 -0.015 0.000 1.266 120 I HN 0.276 nan 8.210 nan 0.000 0.434 121 V N 5.144 125.053 119.914 -0.007 0.000 2.444 121 V HA 0.633 4.753 4.120 -0.000 0.000 0.294 121 V C 0.200 176.287 176.094 -0.011 0.000 1.022 121 V CA -0.615 61.681 62.300 -0.007 0.000 0.850 121 V CB 1.631 33.451 31.823 -0.006 0.000 0.992 121 V HN 0.828 nan 8.190 nan 0.000 0.426 122 A N 3.980 126.795 122.820 -0.009 0.000 2.290 122 A HA 0.970 5.289 4.320 -0.000 0.000 0.310 122 A C 0.107 177.659 177.584 -0.053 0.000 1.202 122 A CA 0.108 52.130 52.037 -0.024 0.000 0.837 122 A CB 0.984 19.978 19.000 -0.011 0.000 1.139 122 A HN 1.679 nan 8.150 nan 0.000 0.509 123 A N 1.963 124.729 122.820 -0.090 0.000 2.594 123 A HA 0.568 4.888 4.320 -0.000 0.000 0.296 123 A C -1.278 176.195 177.584 -0.184 0.000 1.061 123 A CA -0.636 51.301 52.037 -0.167 0.000 0.689 123 A CB 0.525 19.425 19.000 -0.166 0.000 1.280 123 A HN 0.802 nan 8.150 nan 0.000 0.406 124 L N 2.557 123.606 121.223 -0.289 0.000 2.455 124 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 124 L C 1.525 178.319 176.870 -0.126 0.000 1.174 124 L CA 0.761 55.471 54.840 -0.216 0.000 0.869 124 L CB 0.190 42.075 42.059 -0.290 0.000 1.130 124 L HN 0.881 nan 8.230 nan 0.000 0.474 125 D N 1.063 121.440 120.400 -0.039 0.000 2.213 125 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 125 D C 0.695 177.034 176.300 0.066 0.000 0.961 125 D CA 0.575 54.577 54.000 0.003 0.000 0.853 125 D CB 0.371 41.167 40.800 -0.006 0.000 0.967 125 D HN 0.482 nan 8.370 nan 0.000 0.496 126 G N 0.094 108.951 108.800 0.096 0.000 2.519 126 G HA2 0.486 4.446 3.960 -0.000 0.000 0.307 126 G HA3 0.486 4.446 3.960 -0.000 0.000 0.307 126 G C -0.145 174.846 174.900 0.152 0.000 1.266 126 G CA -0.272 44.881 45.100 0.089 0.000 0.970 126 G HN 0.192 nan 8.290 nan 0.000 0.481 127 T N -1.608 112.913 114.554 -0.056 0.000 2.810 127 T HA 0.327 4.677 4.350 -0.000 0.000 0.277 127 T C 1.518 176.234 174.700 0.027 0.000 0.973 127 T CA 0.086 62.089 62.100 -0.163 0.000 0.949 127 T CB 0.572 69.148 68.868 -0.486 0.000 1.075 127 T HN 0.950 nan 8.240 nan 0.000 0.537 128 F N -0.224 119.754 119.950 0.048 0.000 2.346 128 F HA 0.015 4.542 4.527 -0.000 0.000 0.301 128 F C 1.938 177.841 175.800 0.173 0.000 1.070 128 F CA 0.614 58.723 58.000 0.180 0.000 1.407 128 F CB -0.835 38.315 39.000 0.248 0.000 1.072 128 F HN 0.479 nan 8.300 nan 0.000 0.543 129 Q N 0.529 119.948 119.800 -0.635 0.000 2.220 129 Q HA 0.220 4.560 4.340 -0.000 0.000 0.205 129 Q C -0.056 175.795 176.000 -0.247 0.000 0.865 129 Q CA -0.285 55.224 55.803 -0.491 0.000 0.960 129 Q CB 0.126 28.442 28.738 -0.705 0.000 1.097 129 Q HN 0.411 nan 8.270 nan 0.000 0.493 130 R N 1.257 121.624 120.500 -0.220 0.000 3.416 130 R HA -0.209 4.131 4.340 -0.000 0.000 0.263 130 R C -0.542 175.656 176.300 -0.171 0.000 1.053 130 R CA 1.044 57.000 56.100 -0.240 0.000 0.705 130 R CB -1.998 27.998 30.300 -0.505 0.000 1.124 130 R HN 0.312 nan 8.270 nan 0.000 0.444 131 K N -0.814 119.489 120.400 -0.162 0.000 2.295 131 K HA 0.643 4.963 4.320 -0.000 0.000 0.239 131 K C -2.813 173.730 176.600 -0.094 0.000 0.991 131 K CA -2.371 53.841 56.287 -0.126 0.000 0.845 131 K CB 1.700 34.111 32.500 -0.148 0.000 1.197 131 K HN -0.329 nan 8.250 nan 0.000 0.441 132 P HA -0.090 nan 4.420 nan 0.000 0.262 132 P C -1.320 175.980 177.300 -0.000 0.000 1.182 132 P CA 0.317 63.410 63.100 -0.012 0.000 0.761 132 P CB 0.117 31.811 31.700 -0.010 0.000 0.795 133 F N 3.768 123.659 119.950 -0.099 0.000 2.368 133 F HA 0.392 4.919 4.527 -0.000 0.000 0.362 133 F C 1.391 177.103 175.800 -0.147 0.000 1.137 133 F CA 0.353 58.269 58.000 -0.140 0.000 1.161 133 F CB -0.030 38.847 39.000 -0.206 0.000 1.265 133 F HN 0.649 nan 8.300 nan 0.000 0.530 134 G N 3.633 112.574 108.800 0.235 0.000 2.574 134 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.286 134 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.286 134 G C 0.510 175.448 174.900 0.063 0.000 1.212 134 G CA 0.077 45.254 45.100 0.128 0.000 0.979 134 G HN 1.211 nan 8.290 nan 0.000 0.557 135 A N -1.088 121.757 122.820 0.042 0.000 2.460 135 A HA 0.615 4.935 4.320 -0.000 0.000 0.258 135 A C 1.975 179.570 177.584 0.018 0.000 1.300 135 A CA 1.092 53.147 52.037 0.030 0.000 0.913 135 A CB -0.039 18.982 19.000 0.036 0.000 1.031 135 A HN 1.237 nan 8.150 nan 0.000 0.512 136 I N -0.230 120.343 120.570 0.006 0.000 2.286 136 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 136 I C 1.957 178.070 176.117 -0.006 0.000 1.115 136 I CA 1.450 62.742 61.300 -0.014 0.000 1.392 136 I CB -0.026 37.938 38.000 -0.060 0.000 1.065 136 I HN 0.421 nan 8.210 nan 0.000 0.418 137 L N 0.193 121.416 121.223 0.001 0.000 2.275 137 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 137 L C 1.776 178.647 176.870 0.002 0.000 1.119 137 L CA 0.563 55.403 54.840 0.000 0.000 0.790 137 L CB -0.932 41.128 42.059 0.002 0.000 0.919 137 L HN 0.280 nan 8.230 nan 0.000 0.443 138 N N 0.322 119.025 118.700 0.006 0.000 2.520 138 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 138 N C 1.851 177.365 175.510 0.007 0.000 1.068 138 N CA 0.856 53.911 53.050 0.008 0.000 0.911 138 N CB -0.024 38.470 38.487 0.013 0.000 0.961 138 N HN 0.395 nan 8.380 nan 0.000 0.446 139 L N 0.074 121.300 121.223 0.005 0.000 2.156 139 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 139 L C 2.016 178.885 176.870 -0.002 0.000 1.095 139 L CA 0.460 55.302 54.840 0.003 0.000 0.770 139 L CB -0.214 41.847 42.059 0.002 0.000 0.914 139 L HN -0.047 nan 8.230 nan 0.000 0.439 140 V N 0.620 120.532 119.914 -0.003 0.000 2.252 140 V HA -0.212 3.907 4.120 -0.000 0.000 0.249 140 V C -0.194 175.898 176.094 -0.004 0.000 1.056 140 V CA 2.083 64.380 62.300 -0.004 0.000 1.022 140 V CB -1.751 30.069 31.823 -0.004 0.000 0.641 140 V HN 0.392 nan 8.190 nan 0.000 0.445 141 P HA -0.047 nan 4.420 nan 0.000 0.226 141 P C 1.452 178.749 177.300 -0.005 0.000 1.153 141 P CA 1.135 64.233 63.100 -0.003 0.000 0.777 141 P CB -0.055 31.644 31.700 -0.002 0.000 0.794 142 L N -2.394 118.826 121.223 -0.005 0.000 2.567 142 L HA 0.242 4.582 4.340 -0.000 0.000 0.225 142 L C 1.053 177.916 176.870 -0.011 0.000 1.119 142 L CA -0.321 54.514 54.840 -0.008 0.000 0.871 142 L CB -0.235 41.819 42.059 -0.008 0.000 1.036 142 L HN -0.145 nan 8.230 nan 0.000 0.459 143 A N 0.363 123.177 122.820 -0.009 0.000 2.305 143 A HA 0.366 4.686 4.320 -0.000 0.000 0.322 143 A C 0.999 178.578 177.584 -0.009 0.000 1.187 143 A CA -0.559 51.472 52.037 -0.011 0.000 0.825 143 A CB 0.630 19.625 19.000 -0.009 0.000 1.164 143 A HN 0.221 nan 8.150 nan 0.000 0.498 144 E N 1.122 121.316 120.200 -0.010 0.000 2.299 144 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 144 E C 0.425 177.024 176.600 -0.002 0.000 0.998 144 E CA 0.914 57.311 56.400 -0.006 0.000 0.851 144 E CB -0.031 29.666 29.700 -0.005 0.000 0.795 144 E HN 0.372 nan 8.360 nan 0.000 0.492 145 S N 0.374 116.072 115.700 -0.003 0.000 2.594 145 S HA 0.508 4.978 4.470 -0.000 0.000 0.296 145 S C -1.206 173.392 174.600 -0.003 0.000 1.124 145 S CA -0.668 57.532 58.200 -0.000 0.000 1.011 145 S CB 1.416 64.620 63.200 0.006 0.000 1.016 145 S HN -0.017 nan 8.310 nan 0.000 0.485 146 V N 5.176 125.087 119.914 -0.004 0.000 2.623 146 V HA 0.697 4.817 4.120 -0.000 0.000 0.304 146 V C -0.397 175.693 176.094 -0.008 0.000 1.054 146 V CA -0.713 61.583 62.300 -0.007 0.000 0.882 146 V CB 1.542 33.360 31.823 -0.008 0.000 1.002 146 V HN 0.906 nan 8.190 nan 0.000 0.424 147 V N 1.557 121.465 119.914 -0.010 0.000 2.962 147 V HA 0.762 4.882 4.120 -0.000 0.000 0.313 147 V C -0.743 175.340 176.094 -0.019 0.000 1.099 147 V CA -1.046 61.247 62.300 -0.013 0.000 0.971 147 V CB 2.076 33.893 31.823 -0.010 0.000 1.028 147 V HN 0.862 nan 8.190 nan 0.000 0.430 148 K N 3.578 123.964 120.400 -0.023 0.000 2.339 148 K HA 0.654 4.974 4.320 -0.000 0.000 0.264 148 K C -0.827 175.751 176.600 -0.037 0.000 0.986 148 K CA -0.712 55.555 56.287 -0.034 0.000 0.866 148 K CB 1.293 33.769 32.500 -0.040 0.000 1.103 148 K HN 0.859 nan 8.250 nan 0.000 0.441 149 L N 2.140 123.341 121.223 -0.037 0.000 2.466 149 L HA 0.296 4.636 4.340 -0.000 0.000 0.257 149 L C 0.518 177.362 176.870 -0.043 0.000 1.189 149 L CA -0.428 54.394 54.840 -0.031 0.000 0.813 149 L CB 1.330 43.376 42.059 -0.021 0.000 1.118 149 L HN 0.643 nan 8.230 nan 0.000 0.471 150 T N 0.348 114.883 114.554 -0.030 0.000 2.856 150 T HA 0.669 5.019 4.350 -0.000 0.000 0.283 150 T C -0.311 174.387 174.700 -0.004 0.000 1.008 150 T CA -0.372 61.707 62.100 -0.036 0.000 0.997 150 T CB 1.863 70.713 68.868 -0.030 0.000 0.992 150 T HN 0.703 nan 8.240 nan 0.000 0.454 151 A N 2.271 125.093 122.820 0.004 0.000 2.312 151 A HA 0.871 5.191 4.320 -0.000 0.000 0.310 151 A C -0.654 176.958 177.584 0.048 0.000 1.139 151 A CA -0.589 51.480 52.037 0.054 0.000 0.886 151 A CB 0.842 19.908 19.000 0.111 0.000 1.350 151 A HN 0.629 nan 8.150 nan 0.000 0.479 152 V N 0.152 120.107 119.914 0.069 0.000 2.439 152 V HA 0.241 4.361 4.120 -0.000 0.000 0.282 152 V C 0.454 176.575 176.094 0.045 0.000 1.039 152 V CA -0.699 61.642 62.300 0.068 0.000 0.913 152 V CB 0.893 32.774 31.823 0.096 0.000 0.983 152 V HN 0.939 nan 8.190 nan 0.000 0.460 153 C N 6.725 126.035 119.300 0.017 0.000 2.638 153 C HA 0.163 4.623 4.460 -0.000 0.000 0.410 153 C C 1.767 176.624 174.990 -0.221 0.000 1.404 153 C CA -0.105 58.881 59.018 -0.053 0.000 1.651 153 C CB -0.944 26.766 27.740 -0.050 0.000 2.495 153 C HN 0.968 nan 8.230 nan 0.000 0.606 154 M N 3.354 122.803 119.600 -0.251 0.000 2.619 154 M HA 0.014 4.494 4.480 -0.000 0.000 0.251 154 M C 1.661 177.578 176.300 -0.639 0.000 1.106 154 M CA 1.319 56.359 55.300 -0.434 0.000 1.086 154 M CB -0.078 32.186 32.600 -0.560 0.000 1.465 154 M HN 0.781 nan 8.290 nan 0.000 0.506 155 E N -0.998 118.877 120.200 -0.541 0.000 2.364 155 E HA -0.003 4.347 4.350 -0.000 0.000 0.203 155 E C 1.626 177.904 176.600 -0.537 0.000 0.888 155 E CA 0.631 56.778 56.400 -0.423 0.000 0.989 155 E CB 0.581 30.211 29.700 -0.116 0.000 0.985 155 E HN 0.670 nan 8.360 nan 0.000 0.499 156 C N -1.763 117.210 119.300 -0.545 0.000 3.882 156 C HA 0.406 4.866 4.460 -0.000 0.000 0.340 156 C C 0.556 175.483 174.990 -0.105 0.000 1.563 156 C CA -0.556 58.301 59.018 -0.268 0.000 1.870 156 C CB -0.788 26.917 27.740 -0.058 0.000 2.795 156 C HN 0.465 nan 8.230 nan 0.000 0.692 157 F N 0.757 120.716 119.950 0.015 0.000 2.884 157 F HA -0.172 4.355 4.527 -0.000 0.000 0.294 157 F C 0.954 176.761 175.800 0.011 0.000 0.723 157 F CA 0.897 58.900 58.000 0.004 0.000 1.294 157 F CB -2.025 36.973 39.000 -0.004 0.000 1.551 157 F HN 0.388 nan 8.300 nan 0.000 0.363 158 R N 0.753 121.318 120.500 0.109 0.000 2.519 158 R HA 0.417 4.757 4.340 -0.000 0.000 0.244 158 R C 0.551 176.884 176.300 0.055 0.000 1.241 158 R CA -0.981 55.167 56.100 0.080 0.000 1.120 158 R CB 0.362 30.700 30.300 0.063 0.000 1.333 158 R HN 0.216 nan 8.270 nan 0.000 0.587 159 E N 0.156 120.377 120.200 0.036 0.000 2.413 159 E HA 0.134 4.484 4.350 -0.000 0.000 0.263 159 E C -0.846 175.748 176.600 -0.010 0.000 1.015 159 E CA 0.007 56.414 56.400 0.011 0.000 0.916 159 E CB 0.936 30.634 29.700 -0.004 0.000 0.947 159 E HN 0.459 nan 8.360 nan 0.000 0.440 160 A N 1.975 124.778 122.820 -0.029 0.000 2.331 160 A HA 0.593 4.913 4.320 -0.000 0.000 0.320 160 A C 0.145 177.618 177.584 -0.186 0.000 1.138 160 A CA -0.205 51.796 52.037 -0.061 0.000 0.790 160 A CB 1.601 20.612 19.000 0.018 0.000 1.206 160 A HN 0.651 nan 8.150 nan 0.000 0.470 161 A N 1.687 124.231 122.820 -0.460 0.000 2.324 161 A HA 0.588 4.908 4.320 -0.000 0.000 0.220 161 A C -0.017 177.070 177.584 -0.829 0.000 1.209 161 A CA 0.404 51.976 52.037 -0.775 0.000 0.918 161 A CB 0.153 18.469 19.000 -1.140 0.000 0.959 161 A HN 0.766 nan 8.150 nan 0.000 0.507 162 Y N -1.196 119.099 120.300 -0.007 0.000 2.605 162 Y HA 0.626 5.176 4.550 -0.000 0.000 0.343 162 Y C 0.053 176.008 175.900 0.091 0.000 1.036 162 Y CA -1.159 56.928 58.100 -0.021 0.000 1.065 162 Y CB 1.672 40.031 38.460 -0.168 0.000 1.288 162 Y HN -0.086 nan 8.280 nan 0.000 0.481 163 S N 1.428 117.303 115.700 0.291 0.000 2.456 163 S HA 0.347 4.816 4.470 -0.000 0.000 0.316 163 S C -0.865 174.013 174.600 0.463 0.000 1.089 163 S CA -1.050 57.336 58.200 0.309 0.000 1.101 163 S CB 0.927 64.210 63.200 0.139 0.000 0.995 163 S HN 0.448 nan 8.310 nan 0.000 0.468 164 K N 2.744 123.423 120.400 0.466 0.000 2.240 164 K HA 0.302 4.622 4.320 -0.000 0.000 0.271 164 K C -0.144 176.650 176.600 0.323 0.000 1.018 164 K CA -0.680 55.819 56.287 0.354 0.000 0.874 164 K CB 0.924 33.544 32.500 0.200 0.000 1.098 164 K HN 0.579 nan 8.250 nan 0.000 0.458 165 R N 4.606 125.257 120.500 0.252 0.000 2.438 165 R HA 0.096 4.435 4.340 -0.000 0.000 0.287 165 R C 0.714 176.911 176.300 -0.171 0.000 1.077 165 R CA -0.007 56.036 56.100 -0.095 0.000 1.034 165 R CB 0.523 30.673 30.300 -0.249 0.000 0.993 165 R HN 0.751 nan 8.270 nan 0.000 0.459 166 L N 3.056 124.106 121.223 -0.288 0.000 2.168 166 L HA 0.196 4.536 4.340 -0.000 0.000 0.203 166 L C 1.585 178.330 176.870 -0.209 0.000 1.078 166 L CA 0.755 55.444 54.840 -0.251 0.000 0.780 166 L CB -0.396 41.487 42.059 -0.292 0.000 0.939 166 L HN 0.831 nan 8.230 nan 0.000 0.451 167 G N -0.408 108.247 108.800 -0.242 0.000 2.504 167 G HA2 0.200 4.160 3.960 -0.000 0.000 0.257 167 G HA3 0.200 4.160 3.960 -0.000 0.000 0.257 167 G C 0.809 175.609 174.900 -0.166 0.000 1.451 167 G CA 0.565 45.551 45.100 -0.190 0.000 1.059 167 G HN 0.232 nan 8.290 nan 0.000 0.550 168 T N -1.842 112.629 114.554 -0.139 0.000 3.044 168 T HA 0.198 4.548 4.350 -0.000 0.000 0.260 168 T C 0.569 175.207 174.700 -0.105 0.000 1.019 168 T CA 0.038 62.079 62.100 -0.099 0.000 0.921 168 T CB 0.026 68.856 68.868 -0.064 0.000 1.053 168 T HN 0.575 nan 8.240 nan 0.000 0.533 169 E N 1.859 121.963 120.200 -0.160 0.000 2.413 169 E HA 0.151 4.501 4.350 -0.000 0.000 0.263 169 E C -0.138 176.357 176.600 -0.175 0.000 1.015 169 E CA -0.075 56.234 56.400 -0.153 0.000 0.916 169 E CB 1.372 30.971 29.700 -0.169 0.000 0.947 169 E HN 0.304 nan 8.360 nan 0.000 0.440 170 K N 0.507 120.873 120.400 -0.055 0.000 2.367 170 K HA -0.007 4.313 4.320 -0.000 0.000 0.195 170 K C 0.464 177.139 176.600 0.125 0.000 1.060 170 K CA -0.039 56.297 56.287 0.081 0.000 1.022 170 K CB 0.396 32.949 32.500 0.087 0.000 0.894 170 K HN 0.601 nan 8.250 nan 0.000 0.540 171 E N 1.458 121.676 120.200 0.030 0.000 2.373 171 E HA -0.017 4.333 4.350 -0.000 0.000 0.267 171 E C 0.909 177.564 176.600 0.093 0.000 1.032 171 E CA -0.029 56.408 56.400 0.063 0.000 0.889 171 E CB 1.365 31.086 29.700 0.035 0.000 0.984 171 E HN -0.243 nan 8.360 nan 0.000 0.425 172 V N 2.634 122.640 119.914 0.153 0.000 2.233 172 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 172 V C 1.436 177.646 176.094 0.193 0.000 1.050 172 V CA 2.179 64.582 62.300 0.173 0.000 1.010 172 V CB -0.689 31.136 31.823 0.003 0.000 0.637 172 V HN 0.834 nan 8.190 nan 0.000 0.444 173 E N 0.638 120.978 120.200 0.233 0.000 2.104 173 E HA 0.286 4.636 4.350 -0.000 0.000 0.278 173 E C -1.351 175.365 176.600 0.193 0.000 1.127 173 E CA -0.077 56.520 56.400 0.328 0.000 0.897 173 E CB 0.502 30.386 29.700 0.306 0.000 1.043 173 E HN 0.258 nan 8.360 nan 0.000 0.410 174 V N 6.979 127.036 119.914 0.238 0.000 2.462 174 V HA 0.203 4.323 4.120 -0.000 0.000 0.288 174 V C -0.248 175.999 176.094 0.255 0.000 1.020 174 V CA -0.914 61.483 62.300 0.162 0.000 0.857 174 V CB 1.181 33.037 31.823 0.054 0.000 1.013 174 V HN 0.649 nan 8.190 nan 0.000 0.431 175 I N 3.972 124.633 120.570 0.150 0.000 2.588 175 I HA 0.702 4.872 4.170 -0.000 0.000 0.283 175 I C 0.939 177.164 176.117 0.180 0.000 1.119 175 I CA 0.839 62.224 61.300 0.141 0.000 1.419 175 I CB 0.667 38.684 38.000 0.029 0.000 1.394 175 I HN 0.830 nan 8.210 nan 0.000 0.562 176 G N 3.527 112.469 108.800 0.235 0.000 2.325 176 G HA2 0.501 4.461 3.960 -0.000 0.000 0.297 176 G HA3 0.501 4.461 3.960 -0.000 0.000 0.297 176 G C -0.613 174.479 174.900 0.321 0.000 1.448 176 G CA -0.177 45.076 45.100 0.256 0.000 0.838 176 G HN 0.859 nan 8.290 nan 0.000 0.579 177 G N -0.957 108.035 108.800 0.320 0.000 3.134 177 G HA2 0.663 4.623 3.960 -0.000 0.000 0.158 177 G HA3 0.663 4.623 3.960 -0.000 0.000 0.158 177 G C 1.488 176.741 174.900 0.588 0.000 1.334 177 G CA 0.709 46.067 45.100 0.431 0.000 1.001 177 G HN 1.708 nan 8.290 nan 0.000 0.600 178 A N 0.160 123.238 122.820 0.430 0.000 2.216 178 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 178 A C 1.784 179.509 177.584 0.233 0.000 1.160 178 A CA 2.059 54.230 52.037 0.223 0.000 0.725 178 A CB -0.485 18.428 19.000 -0.145 0.000 0.784 178 A HN 0.565 nan 8.150 nan 0.000 0.472 179 D N -0.527 119.987 120.400 0.189 0.000 2.289 179 D HA -0.064 4.576 4.640 -0.000 0.000 0.207 179 D C 1.415 177.738 176.300 0.040 0.000 0.966 179 D CA 0.844 54.905 54.000 0.101 0.000 0.868 179 D CB -0.178 40.664 40.800 0.070 0.000 0.943 179 D HN 0.428 nan 8.370 nan 0.000 0.514 180 K N -1.188 119.257 120.400 0.074 0.000 2.370 180 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 180 K C -0.224 176.163 176.600 -0.355 0.000 1.070 180 K CA 0.164 56.350 56.287 -0.169 0.000 0.998 180 K CB 0.989 33.370 32.500 -0.198 0.000 0.911 180 K HN 0.148 nan 8.250 nan 0.000 0.533 181 Y N -0.602 119.821 120.300 0.204 0.000 2.581 181 Y HA 0.364 4.913 4.550 -0.000 0.000 0.345 181 Y C -0.417 175.806 175.900 0.537 0.000 1.036 181 Y CA -1.232 57.041 58.100 0.287 0.000 1.042 181 Y CB 1.536 40.174 38.460 0.298 0.000 1.289 181 Y HN -0.089 nan 8.280 nan 0.000 0.471 182 H N -0.198 119.142 119.070 0.449 0.000 2.529 182 H HA 0.414 4.970 4.556 -0.000 0.000 0.348 182 H C -0.770 174.805 175.328 0.412 0.000 1.079 182 H CA -1.787 54.462 56.048 0.336 0.000 1.198 182 H CB 1.729 31.574 29.762 0.138 0.000 1.521 182 H HN 0.588 nan 8.280 nan 0.000 0.514 183 S N 2.292 118.324 115.700 0.554 0.000 2.533 183 S HA 0.449 4.919 4.470 -0.000 0.000 0.282 183 S C 0.433 175.169 174.600 0.226 0.000 1.304 183 S CA -0.531 57.904 58.200 0.393 0.000 1.063 183 S CB 0.072 63.522 63.200 0.416 0.000 0.881 183 S HN 0.519 nan 8.310 nan 0.000 0.493 184 V N -0.086 119.962 119.914 0.223 0.000 3.078 184 V HA 0.784 4.904 4.120 -0.000 0.000 0.311 184 V C 0.420 176.631 176.094 0.195 0.000 1.138 184 V CA -1.206 61.212 62.300 0.197 0.000 1.007 184 V CB 0.638 32.617 31.823 0.261 0.000 1.045 184 V HN 1.294 nan 8.190 nan 0.000 0.432 185 C N 2.304 121.704 119.300 0.166 0.000 2.480 185 C HA 0.590 5.050 4.460 -0.000 0.000 0.344 185 C C 1.972 177.176 174.990 0.357 0.000 1.380 185 C CA 0.098 59.231 59.018 0.193 0.000 2.386 185 C CB 0.734 28.544 27.740 0.117 0.000 2.210 185 C HN 1.219 nan 8.230 nan 0.000 0.640 186 R N -0.360 120.377 120.500 0.395 0.000 2.083 186 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 186 R C 2.100 178.591 176.300 0.319 0.000 1.137 186 R CA 1.834 58.142 56.100 0.345 0.000 0.951 186 R CB -0.419 30.079 30.300 0.329 0.000 0.851 186 R HN 0.860 nan 8.270 nan 0.000 0.434 187 L N -0.248 121.126 121.223 0.253 0.000 2.017 187 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 187 L C 2.688 179.678 176.870 0.199 0.000 1.073 187 L CA 1.303 56.277 54.840 0.223 0.000 0.745 187 L CB -0.465 41.681 42.059 0.145 0.000 0.894 187 L HN 0.408 nan 8.230 nan 0.000 0.432 188 C N -1.504 117.890 119.300 0.155 0.000 2.446 188 C HA -0.177 4.283 4.460 -0.000 0.000 0.279 188 C C 2.694 177.738 174.990 0.091 0.000 1.366 188 C CA -0.022 59.060 59.018 0.106 0.000 1.763 188 C CB -0.874 26.910 27.740 0.074 0.000 1.929 188 C HN 0.494 nan 8.230 nan 0.000 0.509 189 Y N 0.320 120.604 120.300 -0.026 0.000 2.165 189 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 189 Y C 1.858 177.583 175.900 -0.292 0.000 1.155 189 Y CA 1.789 59.763 58.100 -0.210 0.000 1.164 189 Y CB -0.371 37.822 38.460 -0.445 0.000 0.978 189 Y HN 0.362 nan 8.280 nan 0.000 0.513 190 F N -0.078 119.931 119.950 0.099 0.000 2.776 190 F HA 0.118 4.645 4.527 -0.000 0.000 0.300 190 F C 1.388 177.176 175.800 -0.019 0.000 1.116 190 F CA -0.202 57.814 58.000 0.026 0.000 1.375 190 F CB -0.054 38.997 39.000 0.086 0.000 1.109 190 F HN -0.254 nan 8.300 nan 0.000 0.585 191 K N 0.000 120.476 120.400 0.127 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 191 K CA 0.000 56.331 56.287 0.073 0.000 0.838 191 K CB 0.000 32.529 32.500 0.048 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543