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 2o3k_1_A DATA FIRST_RESID 5 DATA SEQUENCE GMASKWDQKG MDIAYEEALL GYKEGGVPIG GCLINNKDGS VLGRGHNMRF DATA SEQUENCE QKGSATLHGE ISTLENCGRL EGKVYKDTTL YTTLSPCEMC TGAIIMYGIP DATA SEQUENCE RCVIGENVNF KSKGEKYLQT RGHEVVVVDD ERCKKLMKQF IDERPQDWFE DATA SEQUENCE DIGE 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 5 G C 0.000 174.915 174.900 0.025 0.000 0.946 5 G CA 0.000 45.114 45.100 0.023 0.000 0.502 6 M N 0.934 120.548 119.600 0.023 0.000 2.228 6 M HA 0.525 5.005 4.480 0.001 0.000 0.326 6 M C 0.988 177.309 176.300 0.034 0.000 1.122 6 M CA -0.269 55.044 55.300 0.023 0.000 1.161 6 M CB 1.210 33.820 32.600 0.017 0.000 1.437 6 M HN 0.767 nan 8.290 nan 0.000 0.465 7 A N 1.432 124.271 122.820 0.031 0.000 2.313 7 A HA 0.500 4.820 4.320 0.001 0.000 0.261 7 A C -0.140 177.469 177.584 0.041 0.000 1.090 7 A CA -0.329 51.734 52.037 0.044 0.000 0.807 7 A CB 0.725 19.743 19.000 0.030 0.000 1.055 7 A HN 0.740 nan 8.150 nan 0.000 0.492 8 S N -1.042 114.698 115.700 0.067 0.000 2.568 8 S HA 0.382 4.852 4.470 0.001 0.000 0.293 8 S C 0.909 175.495 174.600 -0.024 0.000 1.089 8 S CA -0.281 57.950 58.200 0.052 0.000 0.945 8 S CB 1.209 64.504 63.200 0.158 0.000 1.077 8 S HN 0.723 nan 8.310 nan 0.000 0.485 9 K N 1.305 121.582 120.400 -0.205 0.000 2.442 9 K HA -0.089 4.231 4.320 0.001 0.000 0.199 9 K C 0.429 176.743 176.600 -0.477 0.000 1.044 9 K CA 1.312 57.346 56.287 -0.423 0.000 0.941 9 K CB -0.215 31.883 32.500 -0.670 0.000 0.759 9 K HN 0.734 nan 8.250 nan 0.000 0.472 10 W N 1.460 122.797 121.300 0.060 0.000 3.220 10 W HA 0.154 4.813 4.660 -0.002 0.000 0.328 10 W C 0.991 177.499 176.519 -0.018 0.000 1.205 10 W CA -0.733 56.634 57.345 0.037 0.000 1.773 10 W CB 0.396 29.912 29.460 0.093 0.000 1.086 10 W HN -0.020 nan 8.180 nan 0.000 0.622 11 D N 0.755 121.292 120.400 0.229 0.000 2.116 11 D HA -0.255 4.385 4.640 0.001 0.000 0.193 11 D C 1.925 178.204 176.300 -0.034 0.000 0.998 11 D CA 1.633 55.741 54.000 0.181 0.000 0.836 11 D CB -0.513 40.416 40.800 0.213 0.000 0.951 11 D HN 0.175 nan 8.370 nan 0.000 0.449 12 Q N 1.164 120.956 119.800 -0.013 0.000 2.084 12 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 12 Q C 1.951 177.910 176.000 -0.069 0.000 0.978 12 Q CA 1.676 57.457 55.803 -0.037 0.000 0.844 12 Q CB -0.146 28.577 28.738 -0.025 0.000 0.898 12 Q HN 0.237 nan 8.270 nan 0.000 0.426 13 K N -1.267 119.105 120.400 -0.047 0.000 2.025 13 K HA -0.096 4.225 4.320 0.001 0.000 0.207 13 K C 1.938 178.420 176.600 -0.197 0.000 1.049 13 K CA 1.408 57.670 56.287 -0.042 0.000 0.933 13 K CB -0.633 31.927 32.500 0.099 0.000 0.714 13 K HN 0.334 nan 8.250 nan 0.000 0.438 14 G N 1.203 109.695 108.800 -0.512 0.000 2.418 14 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 14 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 14 G C 1.375 175.939 174.900 -0.561 0.000 1.158 14 G CA 0.972 45.450 45.100 -1.036 0.000 0.771 14 G HN 0.293 nan 8.290 nan 0.000 0.545 15 M N 0.834 120.216 119.600 -0.364 0.000 2.319 15 M HA 0.091 4.572 4.480 0.001 0.000 0.265 15 M C 1.620 177.925 176.300 0.008 0.000 1.068 15 M CA 0.941 56.209 55.300 -0.054 0.000 1.118 15 M CB -0.293 32.314 32.600 0.012 0.000 1.395 15 M HN 0.049 nan 8.290 nan 0.000 0.435 16 D N -0.103 120.282 120.400 -0.024 0.000 2.097 16 D HA -0.101 4.540 4.640 0.001 0.000 0.197 16 D C 2.021 178.363 176.300 0.070 0.000 0.984 16 D CA 1.152 55.179 54.000 0.045 0.000 0.826 16 D CB -0.143 40.667 40.800 0.017 0.000 0.973 16 D HN 0.282 nan 8.370 nan 0.000 0.460 17 I N 1.398 121.976 120.570 0.012 0.000 2.163 17 I HA -0.234 3.937 4.170 0.001 0.000 0.243 17 I C 2.471 178.620 176.117 0.054 0.000 1.085 17 I CA 0.817 62.130 61.300 0.022 0.000 1.347 17 I CB -1.245 36.754 38.000 -0.003 0.000 1.044 17 I HN -0.112 nan 8.210 nan 0.000 0.408 18 A N 0.115 122.979 122.820 0.075 0.000 1.877 18 A HA -0.290 4.030 4.320 0.001 0.000 0.216 18 A C 2.369 180.021 177.584 0.113 0.000 1.186 18 A CA 1.664 53.768 52.037 0.111 0.000 0.620 18 A CB -1.189 17.902 19.000 0.151 0.000 0.822 18 A HN 0.478 nan 8.150 nan 0.000 0.443 19 Y N 1.035 121.337 120.300 0.004 0.000 2.224 19 Y HA -0.176 4.372 4.550 -0.003 0.000 0.289 19 Y C 2.173 178.058 175.900 -0.025 0.000 1.146 19 Y CA 2.088 60.178 58.100 -0.016 0.000 1.182 19 Y CB -0.362 38.083 38.460 -0.024 0.000 0.983 19 Y HN 0.513 nan 8.280 nan 0.000 0.524 20 E N -0.349 119.806 120.200 -0.075 0.000 2.110 20 E HA -0.192 4.158 4.350 0.001 0.000 0.193 20 E C 2.049 178.552 176.600 -0.162 0.000 0.988 20 E CA 1.169 57.478 56.400 -0.152 0.000 0.804 20 E CB -0.078 29.603 29.700 -0.032 0.000 0.745 20 E HN 0.472 nan 8.360 nan 0.000 0.458 21 E N 0.584 120.741 120.200 -0.072 0.000 2.072 21 E HA -0.144 4.207 4.350 0.001 0.000 0.191 21 E C 2.089 178.599 176.600 -0.150 0.000 0.985 21 E CA 1.024 57.404 56.400 -0.033 0.000 0.801 21 E CB -0.204 29.561 29.700 0.108 0.000 0.750 21 E HN 0.244 nan 8.360 nan 0.000 0.452 22 A N 0.963 123.700 122.820 -0.138 0.000 1.969 22 A HA -0.099 4.222 4.320 0.001 0.000 0.218 22 A C 2.326 179.752 177.584 -0.264 0.000 1.169 22 A CA 0.827 52.762 52.037 -0.169 0.000 0.635 22 A CB -0.508 18.414 19.000 -0.130 0.000 0.810 22 A HN 0.163 nan 8.150 nan 0.000 0.445 23 L N -0.977 120.019 121.223 -0.379 0.000 2.109 23 L HA -0.079 4.262 4.340 0.001 0.000 0.207 23 L C 2.564 179.315 176.870 -0.199 0.000 1.086 23 L CA 0.730 55.377 54.840 -0.322 0.000 0.760 23 L CB -0.349 41.451 42.059 -0.433 0.000 0.910 23 L HN 0.445 nan 8.230 nan 0.000 0.437 24 L N -0.260 120.794 121.223 -0.282 0.000 1.970 24 L HA -0.182 4.159 4.340 0.001 0.000 0.212 24 L C 2.463 179.083 176.870 -0.416 0.000 1.071 24 L CA 1.875 56.520 54.840 -0.324 0.000 0.751 24 L CB -0.774 41.048 42.059 -0.394 0.000 0.889 24 L HN 0.309 nan 8.230 nan 0.000 0.432 25 G N -1.716 106.669 108.800 -0.692 0.000 2.450 25 G HA2 -0.365 3.595 3.960 0.001 0.000 0.220 25 G HA3 -0.365 3.595 3.960 0.001 0.000 0.220 25 G C 1.378 176.203 174.900 -0.125 0.000 1.130 25 G CA 0.860 45.711 45.100 -0.414 0.000 0.760 25 G HN 0.427 nan 8.290 nan 0.000 0.557 26 Y N 1.621 121.781 120.300 -0.234 0.000 2.145 26 Y HA -0.053 4.497 4.550 -0.000 0.000 0.286 26 Y C 2.790 178.621 175.900 -0.115 0.000 1.145 26 Y CA 1.809 59.813 58.100 -0.160 0.000 1.148 26 Y CB -0.153 38.213 38.460 -0.156 0.000 0.981 26 Y HN 0.152 nan 8.280 nan 0.000 0.507 27 K N 0.059 120.393 120.400 -0.110 0.000 2.103 27 K HA -0.200 4.120 4.320 0.001 0.000 0.207 27 K C 1.705 178.213 176.600 -0.154 0.000 1.048 27 K CA 1.874 58.072 56.287 -0.149 0.000 0.930 27 K CB -0.286 32.164 32.500 -0.083 0.000 0.716 27 K HN 0.475 nan 8.250 nan 0.000 0.444 28 E N -0.271 119.859 120.200 -0.117 0.000 2.515 28 E HA -0.064 4.286 4.350 0.001 0.000 0.201 28 E C 0.897 177.456 176.600 -0.068 0.000 1.071 28 E CA 0.428 56.792 56.400 -0.060 0.000 0.880 28 E CB 0.050 29.753 29.700 0.006 0.000 0.828 28 E HN 0.557 nan 8.360 nan 0.000 0.540 29 G N 0.612 109.319 108.800 -0.156 0.000 2.157 29 G HA2 -0.226 3.735 3.960 0.001 0.000 0.239 29 G HA3 -0.226 3.735 3.960 0.001 0.000 0.239 29 G C 0.419 175.198 174.900 -0.201 0.000 0.982 29 G CA -0.199 44.791 45.100 -0.184 0.000 0.650 29 G HN 0.520 nan 8.290 nan 0.000 0.527 30 G N -1.157 107.570 108.800 -0.122 0.000 2.671 30 G HA2 0.641 4.601 3.960 0.001 0.000 0.275 30 G HA3 0.641 4.601 3.960 0.001 0.000 0.275 30 G C 0.107 174.870 174.900 -0.229 0.000 1.368 30 G CA -0.037 44.998 45.100 -0.108 0.000 1.044 30 G HN 0.874 nan 8.290 nan 0.000 0.543 31 V N 2.521 122.286 119.914 -0.248 0.000 2.479 31 V HA 0.174 4.295 4.120 0.001 0.000 0.281 31 V C -1.466 174.403 176.094 -0.374 0.000 1.031 31 V CA -0.797 61.115 62.300 -0.647 0.000 1.038 31 V CB 1.197 32.834 31.823 -0.309 0.000 0.981 31 V HN 0.561 nan 8.190 nan 0.000 0.478 32 P HA 0.233 nan 4.420 nan 0.000 0.244 32 P C -0.579 176.617 177.300 -0.174 0.000 1.723 32 P CA 0.423 63.395 63.100 -0.213 0.000 1.110 32 P CB -0.209 31.356 31.700 -0.224 0.000 1.972 33 I N 1.201 121.716 120.570 -0.091 0.000 2.534 33 I HA 0.486 4.657 4.170 0.001 0.000 0.286 33 I C 0.513 176.662 176.117 0.052 0.000 1.094 33 I CA -0.620 60.665 61.300 -0.025 0.000 1.055 33 I CB 2.480 40.463 38.000 -0.028 0.000 1.225 33 I HN 0.111 nan 8.210 nan 0.000 0.435 34 G N 3.188 112.028 108.800 0.067 0.000 2.685 34 G HA2 0.917 4.878 3.960 0.001 0.000 0.298 34 G HA3 0.917 4.878 3.960 0.001 0.000 0.298 34 G C -0.838 174.134 174.900 0.120 0.000 1.277 34 G CA -0.900 44.266 45.100 0.109 0.000 0.986 34 G HN 0.834 nan 8.290 nan 0.000 0.487 35 G N -2.202 106.675 108.800 0.129 0.000 2.559 35 G HA2 0.666 4.626 3.960 0.001 0.000 0.291 35 G HA3 0.666 4.626 3.960 0.001 0.000 0.291 35 G C -1.010 173.974 174.900 0.141 0.000 1.424 35 G CA 0.229 45.417 45.100 0.148 0.000 0.786 35 G HN 1.954 nan 8.290 nan 0.000 0.485 36 C N -1.118 118.289 119.300 0.179 0.000 3.239 36 C HA 0.832 5.293 4.460 0.001 0.000 0.329 36 C C -1.390 173.718 174.990 0.198 0.000 1.252 36 C CA -1.038 58.073 59.018 0.156 0.000 1.323 36 C CB 0.755 28.571 27.740 0.126 0.000 1.663 36 C HN 1.129 nan 8.230 nan 0.000 0.487 37 L N 2.437 123.736 121.223 0.127 0.000 2.307 37 L HA 0.877 5.217 4.340 0.001 0.000 0.284 37 L C -0.634 176.285 176.870 0.082 0.000 1.023 37 L CA -0.685 54.216 54.840 0.103 0.000 0.810 37 L CB 1.045 43.138 42.059 0.056 0.000 1.231 37 L HN 0.809 nan 8.230 nan 0.000 0.423 38 I N 4.083 124.712 120.570 0.098 0.000 2.647 38 I HA 0.324 4.495 4.170 0.001 0.000 0.295 38 I C -0.502 175.590 176.117 -0.041 0.000 1.078 38 I CA -0.866 60.450 61.300 0.026 0.000 1.048 38 I CB 2.059 40.124 38.000 0.109 0.000 1.239 38 I HN 0.590 nan 8.210 nan 0.000 0.421 39 N N 4.462 123.080 118.700 -0.137 0.000 2.475 39 N HA 0.069 4.809 4.740 0.001 0.000 0.267 39 N C 0.394 175.805 175.510 -0.165 0.000 1.169 39 N CA 0.115 53.085 53.050 -0.133 0.000 0.947 39 N CB 0.886 39.282 38.487 -0.153 0.000 1.061 39 N HN 0.543 nan 8.380 nan 0.000 0.466 40 N N 3.002 121.683 118.700 -0.032 0.000 2.443 40 N HA -0.117 4.623 4.740 0.001 0.000 0.184 40 N C 0.704 176.313 175.510 0.166 0.000 1.037 40 N CA 0.984 54.087 53.050 0.089 0.000 0.896 40 N CB 0.278 38.838 38.487 0.121 0.000 0.959 40 N HN 0.533 nan 8.380 nan 0.000 0.442 41 K N 1.020 121.453 120.400 0.056 0.000 2.054 41 K HA -0.017 4.304 4.320 0.001 0.000 0.207 41 K C 1.117 177.796 176.600 0.131 0.000 1.031 41 K CA 1.225 57.586 56.287 0.123 0.000 0.952 41 K CB -0.203 32.330 32.500 0.054 0.000 0.775 41 K HN 0.185 nan 8.250 nan 0.000 0.447 42 D N -1.708 118.642 120.400 -0.084 0.000 2.350 42 D HA 0.141 4.781 4.640 0.001 0.000 0.213 42 D C 0.803 176.694 176.300 -0.681 0.000 1.031 42 D CA 0.623 54.534 54.000 -0.149 0.000 0.861 42 D CB 0.123 40.859 40.800 -0.106 0.000 0.926 42 D HN 0.294 nan 8.370 nan 0.000 0.520 43 G N 0.005 108.076 108.800 -1.215 0.000 2.153 43 G HA2 -0.295 3.666 3.960 0.001 0.000 0.252 43 G HA3 -0.295 3.666 3.960 0.001 0.000 0.252 43 G C 0.268 174.691 174.900 -0.795 0.000 0.994 43 G CA 0.355 44.328 45.100 -1.878 0.000 0.698 43 G HN 0.425 nan 8.290 nan 0.000 0.521 44 S N -1.135 114.280 115.700 -0.474 0.000 2.579 44 S HA 0.446 4.916 4.470 0.001 0.000 0.275 44 S C 0.595 175.077 174.600 -0.198 0.000 1.345 44 S CA -0.214 57.829 58.200 -0.261 0.000 1.031 44 S CB 2.145 65.236 63.200 -0.183 0.000 0.892 44 S HN 0.650 nan 8.310 nan 0.000 0.529 45 V N 3.874 123.711 119.914 -0.127 0.000 2.333 45 V HA 0.176 4.296 4.120 0.001 0.000 0.274 45 V C 0.919 176.974 176.094 -0.065 0.000 1.028 45 V CA -0.216 62.039 62.300 -0.076 0.000 0.851 45 V CB 0.697 32.491 31.823 -0.048 0.000 1.000 45 V HN 0.808 nan 8.190 nan 0.000 0.456 46 L N 4.040 125.226 121.223 -0.062 0.000 2.240 46 L HA 0.354 4.695 4.340 0.001 0.000 0.211 46 L C 1.126 177.967 176.870 -0.047 0.000 1.106 46 L CA 1.102 55.898 54.840 -0.073 0.000 0.793 46 L CB -0.131 41.867 42.059 -0.101 0.000 0.927 46 L HN 0.808 nan 8.230 nan 0.000 0.446 47 G N -0.078 108.710 108.800 -0.019 0.000 2.368 47 G HA2 0.484 4.445 3.960 0.001 0.000 0.293 47 G HA3 0.484 4.445 3.960 0.001 0.000 0.293 47 G C -1.712 173.203 174.900 0.025 0.000 1.467 47 G CA -0.860 44.239 45.100 -0.002 0.000 0.804 47 G HN 0.098 nan 8.290 nan 0.000 0.535 48 R N -0.624 119.894 120.500 0.030 0.000 2.710 48 R HA 0.893 5.233 4.340 0.001 0.000 0.270 48 R C -0.274 176.055 176.300 0.048 0.000 1.021 48 R CA -0.583 55.548 56.100 0.053 0.000 0.889 48 R CB 1.827 32.160 30.300 0.055 0.000 1.243 48 R HN 1.992 nan 8.270 nan 0.000 0.464 49 G N 0.715 109.557 108.800 0.069 0.000 2.441 49 G HA2 0.458 4.418 3.960 0.001 0.000 0.294 49 G HA3 0.458 4.418 3.960 0.001 0.000 0.294 49 G C -1.763 173.188 174.900 0.086 0.000 1.393 49 G CA -0.721 44.394 45.100 0.024 0.000 0.796 49 G HN 0.940 nan 8.290 nan 0.000 0.494 50 H N -0.839 118.249 119.070 0.031 0.000 2.977 50 H HA 0.526 5.083 4.556 0.002 0.000 0.350 50 H C -0.679 174.670 175.328 0.036 0.000 1.238 50 H CA -0.968 55.094 56.048 0.024 0.000 1.124 50 H CB 1.259 31.021 29.762 0.001 0.000 1.866 50 H HN 0.509 nan 8.280 nan 0.000 0.550 51 N N 0.857 119.641 118.700 0.140 0.000 2.359 51 N HA -0.074 4.667 4.740 0.001 0.000 0.261 51 N C 0.257 175.836 175.510 0.115 0.000 1.267 51 N CA 0.186 53.295 53.050 0.099 0.000 0.864 51 N CB 0.394 38.920 38.487 0.065 0.000 1.063 51 N HN 0.490 nan 8.380 nan 0.000 0.474 52 M N 3.343 122.987 119.600 0.074 0.000 2.412 52 M HA 0.079 4.559 4.480 0.001 0.000 0.315 52 M C 1.577 177.937 176.300 0.100 0.000 1.092 52 M CA -0.182 55.160 55.300 0.070 0.000 0.974 52 M CB -0.578 32.017 32.600 -0.009 0.000 1.437 52 M HN 0.604 nan 8.290 nan 0.000 0.524 53 R N 0.625 121.203 120.500 0.130 0.000 2.115 53 R HA -0.184 4.156 4.340 0.001 0.000 0.239 53 R C 1.482 177.765 176.300 -0.029 0.000 1.133 53 R CA 2.181 58.310 56.100 0.047 0.000 0.935 53 R CB -0.146 30.188 30.300 0.057 0.000 0.853 53 R HN 0.173 nan 8.270 nan 0.000 0.433 54 F N 0.501 120.487 119.950 0.061 0.000 2.234 54 F HA -0.033 4.495 4.527 0.002 0.000 0.296 54 F C 2.481 178.308 175.800 0.045 0.000 1.089 54 F CA 0.951 58.986 58.000 0.058 0.000 1.343 54 F CB -0.269 38.775 39.000 0.073 0.000 1.040 54 F HN 0.082 nan 8.300 nan 0.000 0.498 55 Q N 0.178 120.112 119.800 0.223 0.000 2.291 55 Q HA -0.086 4.254 4.340 0.001 0.000 0.205 55 Q C 0.988 177.035 176.000 0.077 0.000 0.970 55 Q CA 1.276 57.161 55.803 0.136 0.000 0.876 55 Q CB -0.079 28.735 28.738 0.127 0.000 0.935 55 Q HN 0.323 nan 8.270 nan 0.000 0.455 56 K N -1.776 118.656 120.400 0.053 0.000 2.562 56 K HA 0.255 4.575 4.320 0.001 0.000 0.201 56 K C -0.003 176.594 176.600 -0.006 0.000 1.131 56 K CA 0.256 56.555 56.287 0.020 0.000 1.059 56 K CB 1.468 33.975 32.500 0.012 0.000 0.913 56 K HN 0.123 nan 8.250 nan 0.000 0.563 57 G N 2.418 111.201 108.800 -0.030 0.000 2.366 57 G HA2 -0.275 3.686 3.960 0.001 0.000 0.299 57 G HA3 -0.275 3.686 3.960 0.001 0.000 0.299 57 G C -0.254 174.610 174.900 -0.062 0.000 1.020 57 G CA 0.842 45.898 45.100 -0.074 0.000 1.026 57 G HN 0.265 nan 8.290 nan 0.000 0.512 58 S N -0.626 115.044 115.700 -0.050 0.000 2.442 58 S HA 0.726 5.197 4.470 0.001 0.000 0.297 58 S C 1.171 175.752 174.600 -0.030 0.000 1.131 58 S CA 0.532 58.714 58.200 -0.029 0.000 1.092 58 S CB 1.365 64.563 63.200 -0.003 0.000 0.998 58 S HN 1.491 nan 8.310 nan 0.000 0.478 59 A N 3.366 126.163 122.820 -0.038 0.000 2.238 59 A HA 0.193 4.514 4.320 0.001 0.000 0.210 59 A C 1.714 179.262 177.584 -0.061 0.000 1.179 59 A CA 0.892 52.904 52.037 -0.042 0.000 0.827 59 A CB -0.343 18.627 19.000 -0.052 0.000 0.856 59 A HN 0.942 nan 8.150 nan 0.000 0.488 60 T N -3.902 110.619 114.554 -0.055 0.000 2.958 60 T HA 0.304 4.655 4.350 0.001 0.000 0.256 60 T C 0.587 175.254 174.700 -0.056 0.000 0.983 60 T CA -0.105 61.936 62.100 -0.099 0.000 0.924 60 T CB -0.389 68.434 68.868 -0.074 0.000 1.136 60 T HN 0.111 nan 8.240 nan 0.000 0.506 61 L N 2.990 124.222 121.223 0.016 0.000 2.533 61 L HA 0.304 4.645 4.340 0.001 0.000 0.239 61 L C 0.623 177.582 176.870 0.148 0.000 1.376 61 L CA -0.365 54.507 54.840 0.054 0.000 1.240 61 L CB -0.780 41.295 42.059 0.027 0.000 1.487 61 L HN 0.407 nan 8.230 nan 0.000 0.419 62 H N -0.349 118.730 119.070 0.014 0.000 2.703 62 H HA -0.003 4.554 4.556 0.001 0.000 0.377 62 H C 1.278 176.628 175.328 0.036 0.000 1.392 62 H CA -0.025 56.040 56.048 0.029 0.000 1.458 62 H CB 1.208 30.988 29.762 0.030 0.000 1.529 62 H HN 0.485 nan 8.280 nan 0.000 0.619 63 G N 0.970 109.859 108.800 0.147 0.000 2.476 63 G HA2 -0.312 3.649 3.960 0.001 0.000 0.218 63 G HA3 -0.312 3.649 3.960 0.001 0.000 0.218 63 G C 1.274 176.243 174.900 0.114 0.000 1.164 63 G CA 1.196 46.362 45.100 0.109 0.000 0.768 63 G HN 0.609 nan 8.290 nan 0.000 0.560 64 E N 0.163 120.446 120.200 0.139 0.000 2.106 64 E HA -0.023 4.327 4.350 0.001 0.000 0.192 64 E C 2.530 179.192 176.600 0.103 0.000 0.984 64 E CA 0.512 56.985 56.400 0.121 0.000 0.806 64 E CB -0.105 29.672 29.700 0.130 0.000 0.750 64 E HN 0.336 nan 8.360 nan 0.000 0.458 65 I N 0.515 121.148 120.570 0.105 0.000 2.252 65 I HA -0.194 3.976 4.170 0.001 0.000 0.245 65 I C 2.368 178.520 176.117 0.058 0.000 1.102 65 I CA 1.154 62.499 61.300 0.074 0.000 1.385 65 I CB -1.259 36.769 38.000 0.046 0.000 1.064 65 I HN 0.112 nan 8.210 nan 0.000 0.414 66 S N 0.318 116.047 115.700 0.049 0.000 2.370 66 S HA -0.185 4.286 4.470 0.001 0.000 0.226 66 S C 2.098 176.705 174.600 0.011 0.000 1.033 66 S CA 2.253 60.458 58.200 0.008 0.000 1.011 66 S CB -0.227 62.951 63.200 -0.036 0.000 0.852 66 S HN 0.481 nan 8.310 nan 0.000 0.457 67 T N 2.831 117.407 114.554 0.037 0.000 2.708 67 T HA -0.003 4.347 4.350 0.001 0.000 0.266 67 T C 1.745 176.472 174.700 0.045 0.000 1.037 67 T CA 1.555 63.682 62.100 0.045 0.000 1.146 67 T CB -0.444 68.468 68.868 0.073 0.000 0.865 67 T HN 0.332 nan 8.240 nan 0.000 0.435 68 L N 0.583 121.841 121.223 0.059 0.000 2.046 68 L HA -0.111 4.230 4.340 0.001 0.000 0.208 68 L C 2.800 179.698 176.870 0.046 0.000 1.077 68 L CA 1.330 56.207 54.840 0.062 0.000 0.747 68 L CB -0.498 41.610 42.059 0.080 0.000 0.896 68 L HN 0.237 nan 8.230 nan 0.000 0.432 69 E N 0.754 120.980 120.200 0.043 0.000 2.077 69 E HA -0.207 4.144 4.350 0.001 0.000 0.193 69 E C 1.823 178.432 176.600 0.015 0.000 0.989 69 E CA 1.329 57.749 56.400 0.032 0.000 0.800 69 E CB -0.048 29.666 29.700 0.023 0.000 0.746 69 E HN 0.320 nan 8.360 nan 0.000 0.452 70 N N -0.670 118.034 118.700 0.006 0.000 2.520 70 N HA -0.102 4.639 4.740 0.001 0.000 0.185 70 N C 1.172 176.678 175.510 -0.007 0.000 1.068 70 N CA 0.833 53.881 53.050 -0.003 0.000 0.911 70 N CB -0.397 38.086 38.487 -0.007 0.000 0.961 70 N HN 0.267 nan 8.380 nan 0.000 0.446 71 C N -0.249 119.047 119.300 -0.008 0.000 2.495 71 C HA 0.334 4.794 4.460 0.001 0.000 0.275 71 C C 1.482 176.446 174.990 -0.043 0.000 1.392 71 C CA 0.429 59.427 59.018 -0.034 0.000 1.766 71 C CB -1.397 26.314 27.740 -0.048 0.000 1.933 71 C HN 0.607 nan 8.230 nan 0.000 0.519 72 G N 0.336 109.125 108.800 -0.017 0.000 2.796 72 G HA2 -0.171 3.790 3.960 0.001 0.000 0.571 72 G HA3 -0.171 3.790 3.960 0.001 0.000 0.571 72 G C -0.609 174.288 174.900 -0.004 0.000 1.370 72 G CA -0.872 44.222 45.100 -0.010 0.000 0.856 72 G HN 0.514 nan 8.290 nan 0.000 0.538 73 R N -0.666 119.840 120.500 0.010 0.000 2.489 73 R HA 0.493 4.833 4.340 0.001 0.000 0.287 73 R C 0.325 176.621 176.300 -0.008 0.000 1.053 73 R CA 0.249 56.369 56.100 0.033 0.000 1.036 73 R CB 0.150 30.473 30.300 0.039 0.000 0.966 73 R HN 0.452 nan 8.270 nan 0.000 0.432 74 L N 1.305 122.528 121.223 -0.000 0.000 2.376 74 L HA 0.353 4.694 4.340 0.001 0.000 0.258 74 L C 0.017 176.889 176.870 0.004 0.000 1.013 74 L CA -1.110 53.672 54.840 -0.098 0.000 0.822 74 L CB 2.157 43.979 42.059 -0.395 0.000 1.388 74 L HN 0.445 nan 8.230 nan 0.000 0.413 75 E N 0.733 120.914 120.200 -0.032 0.000 2.360 75 E HA 0.040 4.391 4.350 0.001 0.000 0.269 75 E C 0.772 177.428 176.600 0.094 0.000 1.022 75 E CA 0.517 56.938 56.400 0.036 0.000 0.887 75 E CB 1.621 31.323 29.700 0.003 0.000 0.990 75 E HN 0.821 nan 8.360 nan 0.000 0.426 76 G N 4.677 113.593 108.800 0.194 0.000 2.574 76 G HA2 -0.391 3.569 3.960 0.001 0.000 0.220 76 G HA3 -0.391 3.569 3.960 0.001 0.000 0.220 76 G C 1.363 176.412 174.900 0.248 0.000 1.173 76 G CA 1.703 46.985 45.100 0.303 0.000 0.772 76 G HN 0.626 nan 8.290 nan 0.000 0.585 77 K N 0.161 120.632 120.400 0.118 0.000 2.113 77 K HA -0.070 4.250 4.320 0.001 0.000 0.208 77 K C 2.208 178.829 176.600 0.034 0.000 1.047 77 K CA 1.566 57.896 56.287 0.072 0.000 0.928 77 K CB -0.773 31.748 32.500 0.034 0.000 0.716 77 K HN 0.218 nan 8.250 nan 0.000 0.446 78 V N 1.143 121.028 119.914 -0.049 0.000 2.380 78 V HA -0.275 3.845 4.120 0.001 0.000 0.251 78 V C 1.993 177.977 176.094 -0.183 0.000 1.063 78 V CA 1.822 64.017 62.300 -0.174 0.000 1.055 78 V CB -0.809 30.814 31.823 -0.334 0.000 0.657 78 V HN 0.296 nan 8.190 nan 0.000 0.455 79 Y N 0.151 120.434 120.300 -0.028 0.000 2.314 79 Y HA -0.065 4.486 4.550 0.001 0.000 0.293 79 Y C 2.384 178.292 175.900 0.013 0.000 1.129 79 Y CA 0.699 58.786 58.100 -0.021 0.000 1.201 79 Y CB -0.381 38.078 38.460 -0.002 0.000 0.999 79 Y HN 0.114 nan 8.280 nan 0.000 0.541 80 K N -0.023 120.480 120.400 0.172 0.000 2.362 80 K HA -0.191 4.129 4.320 0.001 0.000 0.202 80 K C 0.151 176.788 176.600 0.061 0.000 1.045 80 K CA 1.374 57.724 56.287 0.105 0.000 0.936 80 K CB -0.243 32.303 32.500 0.077 0.000 0.747 80 K HN 0.292 nan 8.250 nan 0.000 0.467 81 D N 0.698 121.124 120.400 0.044 0.000 2.938 81 D HA 0.045 4.685 4.640 0.001 0.000 0.369 81 D C -0.824 175.489 176.300 0.022 0.000 1.301 81 D CA -0.211 53.807 54.000 0.030 0.000 0.805 81 D CB 0.371 41.183 40.800 0.019 0.000 1.161 81 D HN 0.110 nan 8.370 nan 0.000 0.474 82 T N -3.286 111.289 114.554 0.035 0.000 2.888 82 T HA 0.758 5.109 4.350 0.001 0.000 0.288 82 T C -0.203 174.506 174.700 0.015 0.000 1.063 82 T CA -0.628 61.485 62.100 0.022 0.000 1.010 82 T CB 2.041 70.922 68.868 0.023 0.000 1.214 82 T HN -0.140 nan 8.240 nan 0.000 0.533 83 T N 1.566 116.104 114.554 -0.026 0.000 2.879 83 T HA 0.546 4.897 4.350 0.001 0.000 0.290 83 T C -1.091 173.461 174.700 -0.247 0.000 0.993 83 T CA -0.553 61.446 62.100 -0.167 0.000 0.975 83 T CB 1.244 69.930 68.868 -0.304 0.000 0.981 83 T HN 0.710 nan 8.240 nan 0.000 0.439 84 L N 4.392 125.489 121.223 -0.210 0.000 2.265 84 L HA 0.547 4.887 4.340 0.001 0.000 0.288 84 L C -1.442 175.290 176.870 -0.229 0.000 1.058 84 L CA -0.301 54.472 54.840 -0.112 0.000 0.809 84 L CB 0.148 42.205 42.059 -0.005 0.000 1.179 84 L HN 0.581 nan 8.230 nan 0.000 0.429 85 Y N 3.289 123.636 120.300 0.078 0.000 2.328 85 Y HA 0.566 5.119 4.550 0.004 0.000 0.337 85 Y C 0.461 176.411 175.900 0.083 0.000 1.008 85 Y CA -0.381 57.768 58.100 0.081 0.000 1.129 85 Y CB 1.930 40.438 38.460 0.080 0.000 1.185 85 Y HN 0.565 nan 8.280 nan 0.000 0.476 86 T N 0.694 115.374 114.554 0.210 0.000 2.916 86 T HA 0.209 4.559 4.350 0.001 0.000 0.298 86 T C 0.820 175.615 174.700 0.158 0.000 1.031 86 T CA -0.261 61.938 62.100 0.166 0.000 0.993 86 T CB 0.893 69.843 68.868 0.136 0.000 1.045 86 T HN 0.770 nan 8.240 nan 0.000 0.454 87 T N 2.762 117.400 114.554 0.140 0.000 3.035 87 T HA 0.175 4.526 4.350 0.001 0.000 0.268 87 T C 0.508 175.272 174.700 0.106 0.000 1.109 87 T CA 0.407 62.581 62.100 0.123 0.000 1.119 87 T CB -0.142 68.796 68.868 0.116 0.000 0.900 87 T HN 0.332 nan 8.240 nan 0.000 0.503 88 L N 0.553 121.850 121.223 0.123 0.000 2.409 88 L HA 0.623 4.964 4.340 0.001 0.000 0.262 88 L C -0.179 176.815 176.870 0.206 0.000 0.992 88 L CA -0.740 54.194 54.840 0.156 0.000 0.817 88 L CB 2.285 44.438 42.059 0.156 0.000 1.350 88 L HN 0.025 nan 8.230 nan 0.000 0.411 89 S N 5.353 121.189 115.700 0.227 0.000 2.596 89 S HA 0.178 4.648 4.470 0.001 0.000 0.298 89 S C -2.243 172.544 174.600 0.313 0.000 1.255 89 S CA -0.716 57.605 58.200 0.201 0.000 1.083 89 S CB -0.015 63.250 63.200 0.109 0.000 0.837 89 S HN 0.464 nan 8.310 nan 0.000 0.499 90 P HA 0.096 nan 4.420 nan 0.000 0.266 90 P C 0.481 177.983 177.300 0.337 0.000 1.195 90 P CA -0.460 62.796 63.100 0.261 0.000 0.768 90 P CB -0.039 31.758 31.700 0.161 0.000 0.838 91 C N 2.119 121.654 119.300 0.392 0.000 2.480 91 C HA 0.301 4.762 4.460 0.001 0.000 0.344 91 C C 2.036 177.153 174.990 0.211 0.000 1.380 91 C CA -0.317 58.941 59.018 0.400 0.000 2.386 91 C CB -0.627 27.331 27.740 0.364 0.000 2.210 91 C HN 0.575 nan 8.230 nan 0.000 0.640 92 E N -0.274 120.016 120.200 0.149 0.000 2.153 92 E HA -0.205 4.145 4.350 0.001 0.000 0.194 92 E C 2.015 178.643 176.600 0.047 0.000 0.988 92 E CA 1.831 58.272 56.400 0.068 0.000 0.811 92 E CB -0.282 29.424 29.700 0.010 0.000 0.746 92 E HN 0.799 nan 8.360 nan 0.000 0.466 93 M N -0.273 119.346 119.600 0.032 0.000 2.077 93 M HA -0.174 4.306 4.480 0.001 0.000 0.261 93 M C 1.831 178.138 176.300 0.012 0.000 1.070 93 M CA 1.576 56.867 55.300 -0.015 0.000 1.125 93 M CB -0.127 32.414 32.600 -0.098 0.000 1.339 93 M HN 0.214 nan 8.290 nan 0.000 0.409 94 C N 0.398 119.734 119.300 0.060 0.000 2.422 94 C HA -0.092 4.368 4.460 0.001 0.000 0.279 94 C C 2.629 177.657 174.990 0.063 0.000 1.305 94 C CA 1.458 60.525 59.018 0.082 0.000 1.757 94 C CB -1.383 26.447 27.740 0.151 0.000 1.962 94 C HN 0.640 nan 8.230 nan 0.000 0.499 95 T N 0.598 115.195 114.554 0.072 0.000 2.746 95 T HA -0.058 4.292 4.350 0.001 0.000 0.267 95 T C 2.038 176.745 174.700 0.012 0.000 1.039 95 T CA 1.825 63.954 62.100 0.048 0.000 1.142 95 T CB -0.576 68.355 68.868 0.105 0.000 0.866 95 T HN 0.677 nan 8.240 nan 0.000 0.444 96 G N 1.001 109.821 108.800 0.033 0.000 2.442 96 G HA2 -0.070 3.890 3.960 0.001 0.000 0.219 96 G HA3 -0.070 3.890 3.960 0.001 0.000 0.219 96 G C 1.797 176.672 174.900 -0.042 0.000 1.141 96 G CA 0.954 46.060 45.100 0.010 0.000 0.763 96 G HN 0.577 nan 8.290 nan 0.000 0.554 97 A N 0.791 123.595 122.820 -0.026 0.000 1.902 97 A HA 0.057 4.378 4.320 0.001 0.000 0.217 97 A C 2.393 179.979 177.584 0.003 0.000 1.181 97 A CA 1.260 53.285 52.037 -0.020 0.000 0.623 97 A CB -0.350 18.678 19.000 0.046 0.000 0.818 97 A HN 0.371 nan 8.150 nan 0.000 0.443 98 I N -0.306 120.259 120.570 -0.009 0.000 2.226 98 I HA -0.267 3.903 4.170 0.001 0.000 0.245 98 I C 2.267 178.336 176.117 -0.081 0.000 1.100 98 I CA 1.380 62.664 61.300 -0.028 0.000 1.374 98 I CB -0.293 37.654 38.000 -0.089 0.000 1.057 98 I HN 0.308 nan 8.210 nan 0.000 0.413 99 I N -0.257 120.201 120.570 -0.186 0.000 2.315 99 I HA -0.280 3.890 4.170 0.001 0.000 0.248 99 I C 2.594 178.698 176.117 -0.021 0.000 1.117 99 I CA 0.965 62.176 61.300 -0.148 0.000 1.404 99 I CB -0.305 37.599 38.000 -0.161 0.000 1.071 99 I HN 0.336 nan 8.210 nan 0.000 0.419 100 M N 0.282 119.820 119.600 -0.103 0.000 2.099 100 M HA -0.233 4.247 4.480 0.001 0.000 0.262 100 M C 2.085 178.241 176.300 -0.241 0.000 1.067 100 M CA 2.184 57.364 55.300 -0.201 0.000 1.124 100 M CB -0.519 31.878 32.600 -0.338 0.000 1.353 100 M HN 0.158 nan 8.290 nan 0.000 0.410 101 Y N 0.330 120.527 120.300 -0.173 0.000 2.544 101 Y HA 0.207 4.758 4.550 0.001 0.000 0.286 101 Y C 1.670 177.507 175.900 -0.105 0.000 1.141 101 Y CA 0.751 58.666 58.100 -0.308 0.000 1.299 101 Y CB -0.529 37.492 38.460 -0.731 0.000 1.030 101 Y HN 0.560 nan 8.280 nan 0.000 0.543 102 G N 0.634 109.523 108.800 0.150 0.000 2.136 102 G HA2 -0.300 3.661 3.960 0.001 0.000 0.242 102 G HA3 -0.300 3.661 3.960 0.001 0.000 0.242 102 G C 0.142 175.168 174.900 0.210 0.000 0.989 102 G CA 0.003 45.212 45.100 0.182 0.000 0.682 102 G HN 0.308 nan 8.290 nan 0.000 0.522 103 I N 2.130 122.845 120.570 0.241 0.000 2.576 103 I HA 0.073 4.244 4.170 0.001 0.000 0.288 103 I C 0.092 176.364 176.117 0.258 0.000 1.126 103 I CA -1.219 60.204 61.300 0.205 0.000 1.362 103 I CB 0.860 38.957 38.000 0.161 0.000 1.419 103 I HN 0.027 nan 8.210 nan 0.000 0.533 104 P HA -0.125 nan 4.420 nan 0.000 0.226 104 P C 0.373 177.726 177.300 0.088 0.000 1.153 104 P CA 1.015 64.139 63.100 0.040 0.000 0.777 104 P CB 0.362 32.047 31.700 -0.024 0.000 0.794 105 R N -0.913 119.634 120.500 0.079 0.000 2.574 105 R HA 0.532 4.872 4.340 0.001 0.000 0.288 105 R C -1.929 174.353 176.300 -0.029 0.000 1.004 105 R CA -0.597 55.518 56.100 0.026 0.000 0.895 105 R CB 1.664 31.959 30.300 -0.007 0.000 1.191 105 R HN -0.067 nan 8.270 nan 0.000 0.444 106 C N 5.206 124.488 119.300 -0.029 0.000 2.364 106 C HA 0.618 5.078 4.460 0.001 0.000 0.324 106 C C -0.977 173.977 174.990 -0.061 0.000 1.234 106 C CA -0.367 58.614 59.018 -0.061 0.000 1.417 106 C CB 0.855 28.592 27.740 -0.005 0.000 2.101 106 C HN 0.601 nan 8.230 nan 0.000 0.466 107 V N 8.077 127.915 119.914 -0.127 0.000 2.370 107 V HA 0.465 4.586 4.120 0.001 0.000 0.283 107 V C 0.069 176.219 176.094 0.092 0.000 1.023 107 V CA -0.155 62.146 62.300 0.001 0.000 0.857 107 V CB 1.276 33.134 31.823 0.058 0.000 0.985 107 V HN 0.753 nan 8.190 nan 0.000 0.443 108 I N 3.489 124.116 120.570 0.095 0.000 2.377 108 I HA 0.413 4.583 4.170 0.001 0.000 0.293 108 I C 1.569 177.749 176.117 0.104 0.000 0.987 108 I CA -0.190 61.172 61.300 0.104 0.000 1.185 108 I CB 1.841 39.892 38.000 0.085 0.000 1.341 108 I HN 0.678 nan 8.210 nan 0.000 0.455 109 G N 4.981 113.846 108.800 0.108 0.000 2.421 109 G HA2 -0.084 3.877 3.960 0.001 0.000 0.216 109 G HA3 -0.084 3.877 3.960 0.001 0.000 0.216 109 G C 0.209 175.141 174.900 0.054 0.000 1.171 109 G CA 0.849 45.997 45.100 0.080 0.000 0.775 109 G HN 0.753 nan 8.290 nan 0.000 0.543 110 E N -1.413 118.824 120.200 0.061 0.000 2.388 110 E HA 0.402 4.752 4.350 0.001 0.000 0.280 110 E C -0.978 175.660 176.600 0.064 0.000 1.019 110 E CA -0.959 55.469 56.400 0.047 0.000 0.806 110 E CB 0.681 30.397 29.700 0.026 0.000 1.246 110 E HN 0.089 nan 8.360 nan 0.000 0.443 111 N N 1.055 119.783 118.700 0.047 0.000 2.377 111 N HA 0.130 4.871 4.740 0.001 0.000 0.259 111 N C -0.278 175.251 175.510 0.031 0.000 1.332 111 N CA -0.233 52.843 53.050 0.044 0.000 0.877 111 N CB 0.518 39.017 38.487 0.019 0.000 1.299 111 N HN 0.261 nan 8.380 nan 0.000 0.501 112 V N 0.613 120.548 119.914 0.036 0.000 2.500 112 V HA 0.031 4.151 4.120 0.001 0.000 0.243 112 V C 1.659 177.782 176.094 0.049 0.000 1.039 112 V CA 1.378 63.696 62.300 0.029 0.000 1.053 112 V CB -0.602 31.230 31.823 0.014 0.000 0.695 112 V HN 0.360 nan 8.190 nan 0.000 0.463 113 N N -1.301 117.433 118.700 0.057 0.000 2.354 113 N HA 0.064 4.804 4.740 0.001 0.000 0.179 113 N C -0.083 175.568 175.510 0.235 0.000 1.021 113 N CA 0.669 53.757 53.050 0.063 0.000 0.887 113 N CB 0.407 38.862 38.487 -0.055 0.000 0.974 113 N HN 0.434 nan 8.380 nan 0.000 0.437 114 F N 0.434 120.442 119.950 0.096 0.000 2.650 114 F HA 0.427 4.954 4.527 0.000 0.000 0.310 114 F C -1.766 174.128 175.800 0.157 0.000 1.112 114 F CA -0.951 57.176 58.000 0.211 0.000 0.986 114 F CB 1.434 40.672 39.000 0.395 0.000 1.285 114 F HN -0.401 nan 8.300 nan 0.000 0.440 115 K N 3.971 123.799 120.400 -0.952 0.000 2.561 115 K HA 0.599 4.920 4.320 0.001 0.000 0.254 115 K C -1.650 174.458 176.600 -0.820 0.000 0.942 115 K CA -0.433 55.434 56.287 -0.700 0.000 0.818 115 K CB 1.846 34.194 32.500 -0.255 0.000 1.306 115 K HN 0.818 nan 8.250 nan 0.000 0.435 116 S N 2.114 117.481 115.700 -0.556 0.000 2.726 116 S HA 0.391 4.861 4.470 0.001 0.000 0.308 116 S C 0.604 175.142 174.600 -0.105 0.000 1.115 116 S CA -0.836 57.208 58.200 -0.260 0.000 0.965 116 S CB 1.578 64.757 63.200 -0.035 0.000 1.145 116 S HN 0.674 nan 8.310 nan 0.000 0.532 117 K N 0.096 120.465 120.400 -0.052 0.000 2.442 117 K HA 0.013 4.333 4.320 0.001 0.000 0.198 117 K C 1.977 178.593 176.600 0.027 0.000 1.044 117 K CA 0.884 57.156 56.287 -0.025 0.000 0.948 117 K CB -0.763 31.706 32.500 -0.051 0.000 0.762 117 K HN 0.772 nan 8.250 nan 0.000 0.472 118 G N 1.630 110.453 108.800 0.039 0.000 2.440 118 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 118 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 118 G C 1.304 176.273 174.900 0.115 0.000 1.154 118 G CA 0.764 45.931 45.100 0.111 0.000 0.767 118 G HN 0.409 nan 8.290 nan 0.000 0.552 119 E N 0.189 120.427 120.200 0.063 0.000 2.070 119 E HA -0.243 4.108 4.350 0.001 0.000 0.197 119 E C 2.359 178.996 176.600 0.062 0.000 1.004 119 E CA 1.606 58.037 56.400 0.052 0.000 0.805 119 E CB -0.082 29.632 29.700 0.024 0.000 0.744 119 E HN 0.314 nan 8.360 nan 0.000 0.451 120 K N -0.245 120.197 120.400 0.069 0.000 2.103 120 K HA -0.171 4.150 4.320 0.001 0.000 0.204 120 K C 1.964 178.640 176.600 0.128 0.000 1.052 120 K CA 1.210 57.544 56.287 0.078 0.000 0.945 120 K CB -0.692 31.846 32.500 0.064 0.000 0.722 120 K HN 0.219 nan 8.250 nan 0.000 0.443 121 Y N 0.937 121.238 120.300 0.001 0.000 2.224 121 Y HA -0.125 4.426 4.550 0.001 0.000 0.289 121 Y C 1.578 177.484 175.900 0.009 0.000 1.146 121 Y CA 1.544 59.646 58.100 0.003 0.000 1.182 121 Y CB -0.241 38.215 38.460 -0.007 0.000 0.983 121 Y HN 0.021 nan 8.280 nan 0.000 0.524 122 L N -0.291 120.940 121.223 0.013 0.000 2.012 122 L HA -0.321 4.020 4.340 0.001 0.000 0.210 122 L C 2.533 179.408 176.870 0.009 0.000 1.073 122 L CA 1.929 56.721 54.840 -0.081 0.000 0.748 122 L CB -0.618 41.416 42.059 -0.042 0.000 0.891 122 L HN 0.268 nan 8.230 nan 0.000 0.431 123 Q N -0.985 118.833 119.800 0.030 0.000 2.084 123 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 123 Q C 2.135 178.140 176.000 0.008 0.000 0.978 123 Q CA 1.973 57.797 55.803 0.034 0.000 0.844 123 Q CB -0.278 28.481 28.738 0.034 0.000 0.898 123 Q HN 0.461 nan 8.270 nan 0.000 0.426 124 T N 0.691 115.237 114.554 -0.012 0.000 2.881 124 T HA -0.069 4.282 4.350 0.001 0.000 0.270 124 T C 1.304 175.953 174.700 -0.085 0.000 1.068 124 T CA 0.851 62.934 62.100 -0.029 0.000 1.131 124 T CB 0.040 68.916 68.868 0.013 0.000 0.871 124 T HN 0.100 nan 8.240 nan 0.000 0.479 125 R N 0.570 120.986 120.500 -0.141 0.000 2.391 125 R HA 0.301 4.641 4.340 0.001 0.000 0.249 125 R C 1.478 177.782 176.300 0.008 0.000 0.957 125 R CA 0.241 56.276 56.100 -0.110 0.000 1.093 125 R CB -0.506 29.657 30.300 -0.228 0.000 1.156 125 R HN 0.484 nan 8.270 nan 0.000 0.526 126 G N 1.146 109.933 108.800 -0.022 0.000 2.137 126 G HA2 -0.242 3.718 3.960 0.001 0.000 0.237 126 G HA3 -0.242 3.718 3.960 0.001 0.000 0.237 126 G C -0.135 174.658 174.900 -0.179 0.000 1.002 126 G CA -0.073 44.973 45.100 -0.090 0.000 0.702 126 G HN 0.459 nan 8.290 nan 0.000 0.515 127 H N 0.397 119.435 119.070 -0.054 0.000 2.499 127 H HA 0.379 4.935 4.556 0.001 0.000 0.340 127 H C -0.093 175.222 175.328 -0.023 0.000 1.148 127 H CA -0.494 55.533 56.048 -0.036 0.000 1.215 127 H CB 1.299 31.036 29.762 -0.042 0.000 1.529 127 H HN 0.390 nan 8.280 nan 0.000 0.510 128 E N 2.014 122.263 120.200 0.081 0.000 2.259 128 E HA 0.295 4.646 4.350 0.001 0.000 0.281 128 E C -0.706 175.926 176.600 0.053 0.000 1.027 128 E CA -0.566 55.863 56.400 0.049 0.000 0.838 128 E CB 1.949 31.664 29.700 0.026 0.000 1.066 128 E HN 0.154 nan 8.360 nan 0.000 0.401 129 V N 3.736 123.676 119.914 0.043 0.000 2.540 129 V HA 0.309 4.429 4.120 0.001 0.000 0.302 129 V C -0.371 175.743 176.094 0.034 0.000 1.035 129 V CA -0.782 61.541 62.300 0.038 0.000 0.873 129 V CB 1.980 33.828 31.823 0.040 0.000 0.992 129 V HN 0.386 nan 8.190 nan 0.000 0.428 130 V N 5.273 125.208 119.914 0.035 0.000 2.531 130 V HA 0.484 4.604 4.120 0.001 0.000 0.301 130 V C -0.394 175.731 176.094 0.052 0.000 1.034 130 V CA -0.659 61.667 62.300 0.044 0.000 0.865 130 V CB 2.115 33.970 31.823 0.053 0.000 0.995 130 V HN 0.581 nan 8.190 nan 0.000 0.424 131 V N 5.733 125.674 119.914 0.046 0.000 2.347 131 V HA 0.234 4.355 4.120 0.001 0.000 0.280 131 V C 0.788 176.908 176.094 0.043 0.000 1.021 131 V CA -0.106 62.222 62.300 0.047 0.000 0.847 131 V CB 1.584 33.428 31.823 0.036 0.000 0.990 131 V HN 0.718 nan 8.190 nan 0.000 0.444 132 V N 2.499 122.444 119.914 0.051 0.000 2.951 132 V HA 0.006 4.126 4.120 0.001 0.000 0.255 132 V C 1.277 177.382 176.094 0.019 0.000 1.088 132 V CA 1.170 63.494 62.300 0.039 0.000 1.109 132 V CB -0.690 31.163 31.823 0.051 0.000 0.724 132 V HN 1.146 nan 8.190 nan 0.000 0.471 133 D N 1.109 121.520 120.400 0.018 0.000 2.716 133 D HA -0.188 4.452 4.640 0.001 0.000 0.239 133 D C 0.004 176.296 176.300 -0.015 0.000 1.125 133 D CA 0.582 54.584 54.000 0.004 0.000 0.681 133 D CB -1.233 39.568 40.800 0.001 0.000 1.070 133 D HN 0.539 nan 8.370 nan 0.000 0.432 134 D N 0.631 121.019 120.400 -0.019 0.000 2.382 134 D HA -0.025 4.616 4.640 0.001 0.000 0.259 134 D C 1.256 177.508 176.300 -0.078 0.000 1.224 134 D CA -0.009 53.956 54.000 -0.059 0.000 0.894 134 D CB 0.792 41.553 40.800 -0.065 0.000 1.127 134 D HN 0.237 nan 8.370 nan 0.000 0.487 135 E N 3.951 124.095 120.200 -0.094 0.000 2.150 135 E HA -0.136 4.215 4.350 0.001 0.000 0.193 135 E C 1.854 178.380 176.600 -0.123 0.000 0.985 135 E CA 0.647 56.993 56.400 -0.090 0.000 0.814 135 E CB 0.119 29.773 29.700 -0.077 0.000 0.752 135 E HN 0.569 nan 8.360 nan 0.000 0.466 136 R N 0.217 120.583 120.500 -0.224 0.000 2.073 136 R HA -0.087 4.253 4.340 0.001 0.000 0.234 136 R C 2.634 178.849 176.300 -0.141 0.000 1.134 136 R CA 1.651 57.553 56.100 -0.330 0.000 0.952 136 R CB -0.602 29.139 30.300 -0.932 0.000 0.850 136 R HN 0.172 nan 8.270 nan 0.000 0.433 137 C N 0.762 119.988 119.300 -0.123 0.000 2.436 137 C HA -0.102 4.359 4.460 0.001 0.000 0.277 137 C C 2.579 177.567 174.990 -0.003 0.000 1.241 137 C CA 0.623 59.667 59.018 0.044 0.000 1.721 137 C CB -0.684 27.082 27.740 0.043 0.000 2.043 137 C HN 0.495 nan 8.230 nan 0.000 0.472 138 K N 1.323 121.704 120.400 -0.031 0.000 2.044 138 K HA -0.252 4.068 4.320 0.001 0.000 0.210 138 K C 2.164 178.733 176.600 -0.052 0.000 1.049 138 K CA 1.901 58.166 56.287 -0.037 0.000 0.927 138 K CB -0.250 32.231 32.500 -0.032 0.000 0.713 138 K HN 0.481 nan 8.250 nan 0.000 0.443 139 K N 0.327 120.696 120.400 -0.051 0.000 2.057 139 K HA -0.167 4.154 4.320 0.001 0.000 0.207 139 K C 2.157 178.712 176.600 -0.075 0.000 1.049 139 K CA 1.299 57.553 56.287 -0.055 0.000 0.931 139 K CB -0.166 32.305 32.500 -0.049 0.000 0.714 139 K HN 0.154 nan 8.250 nan 0.000 0.440 140 L N 0.818 121.999 121.223 -0.070 0.000 2.027 140 L HA -0.096 4.244 4.340 0.001 0.000 0.206 140 L C 2.343 179.101 176.870 -0.186 0.000 1.074 140 L CA 1.652 56.395 54.840 -0.161 0.000 0.745 140 L CB -0.458 41.530 42.059 -0.119 0.000 0.898 140 L HN 0.280 nan 8.230 nan 0.000 0.433 141 M N -0.537 118.978 119.600 -0.141 0.000 2.175 141 M HA -0.142 4.338 4.480 0.001 0.000 0.264 141 M C 2.160 178.363 176.300 -0.163 0.000 1.063 141 M CA 1.617 56.812 55.300 -0.176 0.000 1.119 141 M CB -0.392 32.091 32.600 -0.195 0.000 1.377 141 M HN 0.185 nan 8.290 nan 0.000 0.415 142 K N -0.068 120.256 120.400 -0.127 0.000 2.063 142 K HA -0.211 4.110 4.320 0.001 0.000 0.208 142 K C 2.058 178.601 176.600 -0.095 0.000 1.048 142 K CA 1.978 58.199 56.287 -0.111 0.000 0.928 142 K CB -0.443 32.011 32.500 -0.076 0.000 0.713 142 K HN 0.605 nan 8.250 nan 0.000 0.442 143 Q N -1.071 118.682 119.800 -0.078 0.000 2.046 143 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 143 Q C 1.976 177.963 176.000 -0.022 0.000 0.975 143 Q CA 1.701 57.473 55.803 -0.052 0.000 0.836 143 Q CB -0.316 28.387 28.738 -0.058 0.000 0.896 143 Q HN 0.391 nan 8.270 nan 0.000 0.428 144 F N 1.079 120.947 119.950 -0.136 0.000 2.095 144 F HA -0.268 4.259 4.527 0.000 0.000 0.298 144 F C 1.791 177.503 175.800 -0.147 0.000 1.104 144 F CA 1.299 59.246 58.000 -0.087 0.000 1.232 144 F CB -0.147 38.791 39.000 -0.103 0.000 0.987 144 F HN 0.128 nan 8.300 nan 0.000 0.475 145 I N 0.521 120.997 120.570 -0.156 0.000 2.163 145 I HA -0.296 3.875 4.170 0.001 0.000 0.243 145 I C 1.973 177.945 176.117 -0.241 0.000 1.085 145 I CA 1.571 62.702 61.300 -0.283 0.000 1.347 145 I CB -1.627 36.168 38.000 -0.342 0.000 1.044 145 I HN 0.165 nan 8.210 nan 0.000 0.408 146 D N 0.834 121.131 120.400 -0.172 0.000 2.144 146 D HA -0.183 4.457 4.640 0.001 0.000 0.200 146 D C 2.098 178.313 176.300 -0.143 0.000 0.978 146 D CA 1.288 55.214 54.000 -0.124 0.000 0.833 146 D CB -0.136 40.615 40.800 -0.081 0.000 0.961 146 D HN 0.648 nan 8.370 nan 0.000 0.470 147 E N 0.088 120.173 120.200 -0.192 0.000 2.250 147 E HA 0.023 4.374 4.350 0.001 0.000 0.192 147 E C 0.660 177.092 176.600 -0.280 0.000 0.986 147 E CA 0.238 56.522 56.400 -0.194 0.000 0.849 147 E CB 0.221 29.832 29.700 -0.148 0.000 0.797 147 E HN 0.033 nan 8.360 nan 0.000 0.482 148 R N 1.124 121.343 120.500 -0.469 0.000 2.638 148 R HA 0.193 4.533 4.340 0.001 0.000 0.269 148 R C -2.108 173.951 176.300 -0.401 0.000 1.393 148 R CA -1.234 54.573 56.100 -0.488 0.000 1.531 148 R CB 1.178 31.007 30.300 -0.786 0.000 1.327 148 R HN 0.100 nan 8.270 nan 0.000 0.709 149 P HA -0.258 nan 4.420 nan 0.000 0.216 149 P C 0.753 177.851 177.300 -0.336 0.000 1.154 149 P CA 1.378 64.277 63.100 -0.334 0.000 0.865 149 P CB 0.428 31.987 31.700 -0.234 0.000 0.789 150 Q N -0.211 119.581 119.800 -0.014 0.000 2.167 150 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 150 Q C 1.900 178.030 176.000 0.217 0.000 0.970 150 Q CA 1.203 57.134 55.803 0.214 0.000 0.855 150 Q CB -0.833 28.022 28.738 0.195 0.000 0.911 150 Q HN 0.390 nan 8.270 nan 0.000 0.438 151 D N -0.464 120.054 120.400 0.196 0.000 2.149 151 D HA -0.145 4.496 4.640 0.001 0.000 0.201 151 D C 1.533 178.123 176.300 0.483 0.000 0.972 151 D CA 0.460 54.712 54.000 0.420 0.000 0.835 151 D CB -0.284 40.808 40.800 0.487 0.000 0.966 151 D HN 0.409 nan 8.370 nan 0.000 0.476 152 W N 0.840 122.247 121.300 0.179 0.000 2.378 152 W HA -0.245 4.416 4.660 0.002 0.000 0.313 152 W C 1.631 178.216 176.519 0.109 0.000 1.197 152 W CA 0.580 58.025 57.345 0.167 0.000 1.304 152 W CB -0.382 29.076 29.460 -0.003 0.000 1.148 152 W HN -0.158 nan 8.180 nan 0.000 0.494 153 F N 1.666 121.578 119.950 -0.064 0.000 2.087 153 F HA -0.264 4.264 4.527 0.002 0.000 0.299 153 F C 2.583 178.256 175.800 -0.211 0.000 1.100 153 F CA 2.145 60.012 58.000 -0.222 0.000 1.226 153 F CB -1.532 37.446 39.000 -0.036 0.000 0.983 153 F HN 0.062 nan 8.300 nan 0.000 0.479 154 E N -0.019 120.260 120.200 0.132 0.000 2.118 154 E HA -0.274 4.077 4.350 0.001 0.000 0.195 154 E C 1.797 178.389 176.600 -0.013 0.000 0.992 154 E CA 1.441 57.875 56.400 0.058 0.000 0.804 154 E CB -0.220 29.533 29.700 0.088 0.000 0.741 154 E HN 0.303 nan 8.360 nan 0.000 0.458 155 D N 0.225 120.598 120.400 -0.046 0.000 2.218 155 D HA -0.135 4.505 4.640 0.001 0.000 0.204 155 D C 1.622 177.821 176.300 -0.169 0.000 0.976 155 D CA 1.114 55.066 54.000 -0.079 0.000 0.853 155 D CB -0.007 40.729 40.800 -0.106 0.000 0.939 155 D HN 0.459 nan 8.370 nan 0.000 0.481 156 I N -4.614 115.732 120.570 -0.374 0.000 3.877 156 I HA 0.458 4.629 4.170 0.001 0.000 0.332 156 I C 0.997 177.034 176.117 -0.134 0.000 1.525 156 I CA -0.107 61.003 61.300 -0.317 0.000 1.146 156 I CB 0.116 37.751 38.000 -0.609 0.000 1.137 156 I HN -0.034 nan 8.210 nan 0.000 0.424 157 G N 1.438 110.188 108.800 -0.083 0.000 2.305 157 G HA2 -0.221 3.740 3.960 0.001 0.000 0.287 157 G HA3 -0.221 3.740 3.960 0.001 0.000 0.287 157 G C -0.028 174.841 174.900 -0.051 0.000 1.036 157 G CA 0.396 45.466 45.100 -0.050 0.000 0.887 157 G HN 0.593 nan 8.290 nan 0.000 0.505 158 E N 0.000 120.167 120.200 -0.056 0.000 2.725 158 E HA 0.000 4.351 4.350 0.001 0.000 0.291 158 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 158 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440