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 2fjg_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS DYWIHWVRQA PGKGLEWVAG DATA SEQUENCE ITPAGGYTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARFV DATA SEQUENCE FFLPYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.584 176.600 -0.026 0.000 1.382 1 E CA 0.000 56.406 56.400 0.009 0.000 0.976 1 E CB 0.000 29.714 29.700 0.024 0.000 0.812 2 V N 4.743 124.604 119.914 -0.088 0.000 2.572 2 V HA 0.239 4.359 4.120 0.000 0.000 0.291 2 V C 0.209 176.163 176.094 -0.233 0.000 1.039 2 V CA 0.657 62.817 62.300 -0.234 0.000 1.055 2 V CB 0.938 32.331 31.823 -0.716 0.000 0.969 2 V HN 0.675 nan 8.190 nan 0.000 0.482 3 Q N 4.267 124.008 119.800 -0.097 0.000 2.633 3 Q HA 0.664 5.004 4.340 0.000 0.000 0.289 3 Q C -2.259 173.767 176.000 0.044 0.000 0.940 3 Q CA -1.099 54.702 55.803 -0.003 0.000 0.785 3 Q CB 1.912 30.680 28.738 0.050 0.000 1.467 3 Q HN 0.400 nan 8.270 nan 0.000 0.401 4 L N 1.300 122.576 121.223 0.089 0.000 2.325 4 L HA 0.555 4.895 4.340 0.000 0.000 0.281 4 L C -1.232 175.669 176.870 0.052 0.000 1.004 4 L CA -0.577 54.301 54.840 0.063 0.000 0.823 4 L CB 2.150 44.261 42.059 0.087 0.000 1.236 4 L HN 0.637 nan 8.230 nan 0.000 0.415 5 V N 4.492 124.416 119.914 0.016 0.000 2.304 5 V HA 0.344 4.464 4.120 0.000 0.000 0.278 5 V C 0.154 176.270 176.094 0.036 0.000 1.018 5 V CA -0.801 61.517 62.300 0.030 0.000 0.814 5 V CB 0.979 32.808 31.823 0.009 0.000 1.021 5 V HN 0.790 nan 8.190 nan 0.000 0.440 6 E N 4.076 124.316 120.200 0.066 0.000 2.342 6 E HA 0.782 5.132 4.350 0.000 0.000 0.257 6 E C -0.114 176.535 176.600 0.082 0.000 1.150 6 E CA -0.531 55.927 56.400 0.097 0.000 0.926 6 E CB 1.655 31.447 29.700 0.153 0.000 1.074 6 E HN 0.606 nan 8.360 nan 0.000 0.449 7 S N -1.743 114.013 115.700 0.093 0.000 2.683 7 S HA 0.565 5.035 4.470 0.000 0.000 0.269 7 S C 0.529 175.160 174.600 0.052 0.000 1.165 7 S CA -0.527 57.709 58.200 0.061 0.000 0.840 7 S CB 0.804 64.033 63.200 0.048 0.000 1.169 7 S HN 1.308 nan 8.310 nan 0.000 0.490 8 G N -0.541 108.272 108.800 0.022 0.000 2.143 8 G HA2 0.046 4.006 3.960 0.000 0.000 0.249 8 G HA3 0.046 4.006 3.960 0.000 0.000 0.249 8 G C 0.746 175.624 174.900 -0.038 0.000 0.981 8 G CA 0.557 45.655 45.100 -0.004 0.000 0.665 8 G HN 1.455 nan 8.290 nan 0.000 0.528 9 G N -0.954 107.830 108.800 -0.027 0.000 2.624 9 G HA2 0.833 4.793 3.960 0.000 0.000 0.217 9 G HA3 0.833 4.793 3.960 0.000 0.000 0.217 9 G C 1.079 175.959 174.900 -0.034 0.000 1.506 9 G CA 1.237 46.311 45.100 -0.044 0.000 1.072 9 G HN 2.008 nan 8.290 nan 0.000 0.568 10 G N -1.876 106.911 108.800 -0.020 0.000 2.384 10 G HA2 -0.018 3.942 3.960 0.000 0.000 0.200 10 G HA3 -0.018 3.942 3.960 0.000 0.000 0.200 10 G C -0.772 174.128 174.900 -0.001 0.000 1.205 10 G CA -0.185 44.905 45.100 -0.016 0.000 1.116 10 G HN 1.004 nan 8.290 nan 0.000 0.547 11 L N 1.041 122.273 121.223 0.015 0.000 2.275 11 L HA 0.683 5.023 4.340 0.000 0.000 0.288 11 L C 0.088 176.989 176.870 0.051 0.000 1.046 11 L CA -0.784 54.090 54.840 0.057 0.000 0.805 11 L CB 1.036 43.157 42.059 0.103 0.000 1.193 11 L HN 0.719 nan 8.230 nan 0.000 0.426 12 V N 2.602 122.552 119.914 0.061 0.000 2.962 12 V HA 0.410 4.530 4.120 0.000 0.000 0.313 12 V C -0.445 175.684 176.094 0.059 0.000 1.099 12 V CA -1.175 61.148 62.300 0.039 0.000 0.971 12 V CB 1.760 33.584 31.823 0.002 0.000 1.028 12 V HN 0.668 nan 8.190 nan 0.000 0.430 13 Q N 1.275 121.097 119.800 0.038 0.000 2.432 13 Q HA 0.253 4.593 4.340 0.000 0.000 0.264 13 Q C -2.491 173.529 176.000 0.033 0.000 1.035 13 Q CA -1.404 54.419 55.803 0.034 0.000 0.908 13 Q CB 0.121 28.869 28.738 0.016 0.000 1.280 13 Q HN 0.454 nan 8.270 nan 0.000 0.455 14 P HA 0.047 nan 4.420 nan 0.000 0.271 14 P C 0.574 177.885 177.300 0.018 0.000 1.220 14 P CA 0.810 63.929 63.100 0.032 0.000 0.768 14 P CB 0.453 32.172 31.700 0.031 0.000 0.848 15 G N 1.969 110.779 108.800 0.016 0.000 2.217 15 G HA2 -0.171 3.789 3.960 0.000 0.000 0.246 15 G HA3 -0.171 3.789 3.960 0.000 0.000 0.246 15 G C 0.646 175.542 174.900 -0.007 0.000 0.990 15 G CA -0.117 44.986 45.100 0.005 0.000 0.627 15 G HN 0.871 nan 8.290 nan 0.000 0.522 16 G N -0.132 108.663 108.800 -0.008 0.000 2.621 16 G HA2 0.686 4.646 3.960 0.000 0.000 0.271 16 G HA3 0.686 4.646 3.960 0.000 0.000 0.271 16 G C 0.305 175.176 174.900 -0.048 0.000 1.236 16 G CA 0.918 46.003 45.100 -0.024 0.000 0.958 16 G HN 1.633 nan 8.290 nan 0.000 0.512 17 S N -1.563 114.094 115.700 -0.071 0.000 2.599 17 S HA 0.814 5.284 4.470 0.000 0.000 0.287 17 S C -0.923 173.594 174.600 -0.139 0.000 1.105 17 S CA -0.842 57.287 58.200 -0.118 0.000 0.899 17 S CB 2.063 65.192 63.200 -0.120 0.000 1.100 17 S HN 0.555 nan 8.310 nan 0.000 0.482 18 L N 0.896 121.996 121.223 -0.205 0.000 2.465 18 L HA 0.672 5.012 4.340 0.000 0.000 0.257 18 L C -0.984 175.723 176.870 -0.272 0.000 0.988 18 L CA -0.702 54.010 54.840 -0.213 0.000 0.827 18 L CB 2.448 44.363 42.059 -0.239 0.000 1.397 18 L HN 0.906 nan 8.230 nan 0.000 0.410 19 R N 2.634 123.004 120.500 -0.217 0.000 2.502 19 R HA 0.546 4.886 4.340 0.000 0.000 0.300 19 R C -2.215 174.001 176.300 -0.140 0.000 0.984 19 R CA -0.717 55.249 56.100 -0.223 0.000 0.882 19 R CB 1.684 31.868 30.300 -0.194 0.000 1.180 19 R HN 0.345 nan 8.270 nan 0.000 0.444 20 L N 2.117 123.217 121.223 -0.205 0.000 2.334 20 L HA 0.419 4.759 4.340 0.000 0.000 0.277 20 L C 0.349 177.307 176.870 0.146 0.000 1.075 20 L CA -0.117 54.677 54.840 -0.076 0.000 0.804 20 L CB 1.628 43.566 42.059 -0.202 0.000 1.174 20 L HN 0.655 nan 8.230 nan 0.000 0.438 21 S N 0.694 116.525 115.700 0.217 0.000 2.549 21 S HA 0.507 4.977 4.470 0.000 0.000 0.297 21 S C -0.808 173.911 174.600 0.199 0.000 1.115 21 S CA -0.464 57.855 58.200 0.199 0.000 1.059 21 S CB 1.242 64.537 63.200 0.159 0.000 1.046 21 S HN 0.709 nan 8.310 nan 0.000 0.506 22 c N 4.107 122.754 118.600 0.078 0.000 2.654 22 c HA 0.756 5.326 4.570 0.000 0.000 0.315 22 c C 0.063 174.103 174.090 -0.083 0.000 1.054 22 c CA -0.570 55.765 56.329 0.011 0.000 1.419 22 c CB -1.408 41.048 42.510 -0.090 0.000 1.889 22 c HN 0.908 nan 8.230 nan 0.000 0.447 23 A N 4.325 127.102 122.820 -0.071 0.000 2.260 23 A HA 0.781 5.101 4.320 0.000 0.000 0.308 23 A C 0.308 177.799 177.584 -0.155 0.000 1.254 23 A CA 0.036 52.006 52.037 -0.112 0.000 0.874 23 A CB 0.607 19.563 19.000 -0.073 0.000 1.153 23 A HN 1.552 nan 8.150 nan 0.000 0.527 24 A N 2.446 125.103 122.820 -0.271 0.000 2.301 24 A HA 0.696 5.016 4.320 0.000 0.000 0.298 24 A C 0.406 177.693 177.584 -0.494 0.000 1.185 24 A CA 0.195 51.917 52.037 -0.525 0.000 0.830 24 A CB 0.382 18.756 19.000 -1.043 0.000 1.112 24 A HN 1.893 nan 8.150 nan 0.000 0.508 25 S N 1.392 116.845 115.700 -0.411 0.000 2.548 25 S HA 0.653 5.123 4.470 0.000 0.000 0.286 25 S C 0.545 175.025 174.600 -0.200 0.000 1.098 25 S CA 0.523 58.559 58.200 -0.273 0.000 0.930 25 S CB 1.328 64.444 63.200 -0.141 0.000 1.070 25 S HN 2.634 nan 8.310 nan 0.000 0.480 26 G N 1.463 110.183 108.800 -0.132 0.000 2.159 26 G HA2 -0.122 3.838 3.960 0.000 0.000 0.256 26 G HA3 -0.122 3.838 3.960 0.000 0.000 0.256 26 G C -0.135 174.807 174.900 0.070 0.000 0.977 26 G CA 0.672 45.754 45.100 -0.029 0.000 0.652 26 G HN 2.045 nan 8.290 nan 0.000 0.531 27 F N -2.042 117.850 119.950 -0.097 0.000 2.741 27 F HA 0.717 5.244 4.527 0.000 0.000 0.311 27 F C -0.624 175.172 175.800 -0.007 0.000 1.149 27 F CA -0.847 57.116 58.000 -0.062 0.000 0.930 27 F CB 0.776 39.690 39.000 -0.143 0.000 1.312 27 F HN 0.050 nan 8.300 nan 0.000 0.450 28 T N 3.127 117.831 114.554 0.251 0.000 2.749 28 T HA 0.350 4.700 4.350 0.000 0.000 0.287 28 T C 1.012 175.929 174.700 0.361 0.000 0.970 28 T CA -0.262 61.928 62.100 0.151 0.000 0.980 28 T CB 1.155 70.112 68.868 0.149 0.000 0.924 28 T HN 0.741 nan 8.240 nan 0.000 0.456 29 I N 3.288 123.960 120.570 0.170 0.000 2.546 29 I HA -0.139 4.031 4.170 0.000 0.000 0.255 29 I C 2.457 178.793 176.117 0.365 0.000 1.163 29 I CA 1.029 62.527 61.300 0.330 0.000 1.457 29 I CB 0.082 38.137 38.000 0.092 0.000 1.092 29 I HN 0.710 nan 8.210 nan 0.000 0.434 30 S N -0.457 115.377 115.700 0.224 0.000 2.493 30 S HA -0.187 4.283 4.470 0.000 0.000 0.243 30 S C 1.233 175.897 174.600 0.107 0.000 0.991 30 S CA 1.305 59.609 58.200 0.172 0.000 0.957 30 S CB -0.448 62.820 63.200 0.114 0.000 0.756 30 S HN 0.423 nan 8.310 nan 0.000 0.521 31 D N 0.212 120.642 120.400 0.049 0.000 2.328 31 D HA 0.307 4.947 4.640 0.000 0.000 0.221 31 D C -0.588 175.226 176.300 -0.810 0.000 1.072 31 D CA 0.253 54.047 54.000 -0.344 0.000 0.850 31 D CB 0.110 40.652 40.800 -0.431 0.000 0.922 31 D HN 0.535 nan 8.370 nan 0.000 0.516 32 Y N -1.593 118.755 120.300 0.081 0.000 2.689 32 Y HA 0.461 5.011 4.550 0.000 0.000 0.333 32 Y C -0.731 175.294 175.900 0.208 0.000 1.190 32 Y CA -1.393 56.731 58.100 0.039 0.000 1.063 32 Y CB 1.110 39.620 38.460 0.083 0.000 1.294 32 Y HN -0.228 nan 8.280 nan 0.000 0.466 33 W N 2.393 123.927 121.300 0.389 0.000 2.587 33 W HA 0.532 5.192 4.660 0.000 0.000 0.324 33 W C -1.239 175.492 176.519 0.353 0.000 1.040 33 W CA -1.323 56.224 57.345 0.337 0.000 1.222 33 W CB 1.472 31.150 29.460 0.363 0.000 1.381 33 W HN 0.148 nan 8.180 nan 0.000 0.483 34 I N 4.603 125.442 120.570 0.449 0.000 2.307 34 I HA 0.108 4.278 4.170 0.000 0.000 0.289 34 I C 0.140 176.316 176.117 0.098 0.000 1.021 34 I CA -1.025 60.391 61.300 0.193 0.000 1.224 34 I CB -0.189 37.830 38.000 0.032 0.000 1.376 34 I HN 0.282 nan 8.210 nan 0.000 0.470 35 H N 5.044 124.011 119.070 -0.173 0.000 2.488 35 H HA 0.417 4.973 4.556 0.000 0.000 0.347 35 H C -1.051 173.951 175.328 -0.545 0.000 1.174 35 H CA -0.197 55.710 56.048 -0.235 0.000 1.307 35 H CB 0.830 30.541 29.762 -0.085 0.000 1.517 35 H HN 0.419 nan 8.280 nan 0.000 0.554 36 W N 1.092 122.238 121.300 -0.257 0.000 2.538 36 W HA 0.561 5.221 4.660 0.000 0.000 0.322 36 W C -1.107 175.263 176.519 -0.249 0.000 1.028 36 W CA -0.548 56.707 57.345 -0.149 0.000 1.228 36 W CB 1.331 30.770 29.460 -0.036 0.000 1.356 36 W HN 0.199 nan 8.180 nan 0.000 0.452 37 V N 4.531 124.542 119.914 0.163 0.000 2.604 37 V HA 0.629 4.749 4.120 0.000 0.000 0.305 37 V C 0.035 176.320 176.094 0.317 0.000 1.043 37 V CA -1.162 61.252 62.300 0.190 0.000 0.888 37 V CB 1.693 33.685 31.823 0.282 0.000 0.995 37 V HN 0.606 nan 8.190 nan 0.000 0.429 38 R N 3.424 124.023 120.500 0.165 0.000 2.939 38 R HA 0.846 5.186 4.340 0.000 0.000 0.254 38 R C -1.120 175.212 176.300 0.052 0.000 1.123 38 R CA -0.894 55.177 56.100 -0.048 0.000 1.020 38 R CB 2.114 32.060 30.300 -0.590 0.000 1.206 38 R HN 0.638 nan 8.270 nan 0.000 0.491 39 Q N 1.301 121.089 119.800 -0.019 0.000 2.406 39 Q HA 0.435 4.775 4.340 0.000 0.000 0.244 39 Q C -1.718 174.293 176.000 0.017 0.000 0.884 39 Q CA -0.485 55.358 55.803 0.067 0.000 0.813 39 Q CB 2.069 30.922 28.738 0.191 0.000 1.368 39 Q HN 0.864 nan 8.270 nan 0.000 0.439 40 A N 4.389 127.221 122.820 0.021 0.000 2.346 40 A HA 0.608 4.928 4.320 0.000 0.000 0.252 40 A C -2.281 175.334 177.584 0.052 0.000 1.089 40 A CA -1.170 50.886 52.037 0.033 0.000 0.797 40 A CB -0.201 18.824 19.000 0.042 0.000 1.047 40 A HN 0.625 nan 8.150 nan 0.000 0.494 41 P HA 0.150 nan 4.420 nan 0.000 0.258 41 P C 0.781 178.118 177.300 0.062 0.000 1.172 41 P CA 2.064 65.204 63.100 0.068 0.000 0.762 41 P CB 0.110 31.860 31.700 0.084 0.000 0.764 42 G N 2.410 111.245 108.800 0.058 0.000 2.356 42 G HA2 -0.274 3.686 3.960 0.000 0.000 0.296 42 G HA3 -0.274 3.686 3.960 0.000 0.000 0.296 42 G C -0.007 174.921 174.900 0.047 0.000 1.022 42 G CA 0.196 45.326 45.100 0.050 0.000 0.961 42 G HN 0.541 nan 8.290 nan 0.000 0.510 43 K N -1.087 119.343 120.400 0.050 0.000 2.439 43 K HA 0.663 4.983 4.320 0.000 0.000 0.260 43 K C 0.767 177.398 176.600 0.053 0.000 1.032 43 K CA -0.492 55.824 56.287 0.049 0.000 0.882 43 K CB 1.644 34.174 32.500 0.050 0.000 1.420 43 K HN 0.263 nan 8.250 nan 0.000 0.455 44 G N 0.396 109.228 108.800 0.054 0.000 2.588 44 G HA2 0.370 4.330 3.960 0.000 0.000 0.281 44 G HA3 0.370 4.330 3.960 0.000 0.000 0.281 44 G C -0.240 174.708 174.900 0.081 0.000 1.236 44 G CA -0.768 44.367 45.100 0.059 0.000 0.969 44 G HN 0.343 nan 8.290 nan 0.000 0.504 45 L N 0.360 121.638 121.223 0.092 0.000 2.410 45 L HA 0.245 4.585 4.340 0.000 0.000 0.273 45 L C 0.582 177.553 176.870 0.167 0.000 1.144 45 L CA 0.088 55.011 54.840 0.139 0.000 0.863 45 L CB 0.700 42.849 42.059 0.149 0.000 1.140 45 L HN 0.564 nan 8.230 nan 0.000 0.463 46 E N 3.505 123.812 120.200 0.178 0.000 2.158 46 E HA 0.127 4.477 4.350 0.000 0.000 0.271 46 E C -1.291 175.481 176.600 0.287 0.000 0.911 46 E CA -0.835 55.690 56.400 0.208 0.000 0.767 46 E CB 1.157 30.942 29.700 0.142 0.000 1.120 46 E HN 0.487 nan 8.360 nan 0.000 0.405 47 W N 4.993 126.389 121.300 0.160 0.000 2.216 47 W HA 0.161 4.821 4.660 0.000 0.000 0.326 47 W C -0.057 176.582 176.519 0.201 0.000 1.319 47 W CA -0.129 57.335 57.345 0.198 0.000 1.213 47 W CB 0.990 30.562 29.460 0.187 0.000 1.171 47 W HN 0.408 nan 8.180 nan 0.000 0.557 48 V N 3.988 123.775 119.914 -0.210 0.000 2.854 48 V HA 0.506 4.626 4.120 0.000 0.000 0.236 48 V C 0.533 176.513 176.094 -0.189 0.000 1.157 48 V CA 0.624 62.894 62.300 -0.051 0.000 1.187 48 V CB -0.451 31.450 31.823 0.130 0.000 0.949 48 V HN 0.684 nan 8.190 nan 0.000 0.488 49 A N -1.071 121.269 122.820 -0.801 0.000 2.594 49 A HA 0.790 5.110 4.320 0.000 0.000 0.296 49 A C -0.449 176.774 177.584 -0.601 0.000 1.056 49 A CA 0.142 51.899 52.037 -0.466 0.000 0.693 49 A CB 1.326 20.373 19.000 0.077 0.000 1.278 49 A HN 1.272 nan 8.150 nan 0.000 0.408 50 G N 0.087 108.718 108.800 -0.281 0.000 2.368 50 G HA2 0.518 4.478 3.960 0.000 0.000 0.301 50 G HA3 0.518 4.478 3.960 0.000 0.000 0.301 50 G C -1.033 173.648 174.900 -0.365 0.000 1.640 50 G CA -0.746 44.096 45.100 -0.430 0.000 0.941 50 G HN 1.006 nan 8.290 nan 0.000 0.695 51 I N 1.740 121.984 120.570 -0.543 0.000 2.662 51 I HA 0.161 4.331 4.170 0.000 0.000 0.285 51 I C 1.002 176.692 176.117 -0.712 0.000 1.161 51 I CA 0.635 61.496 61.300 -0.732 0.000 1.415 51 I CB 0.798 37.987 38.000 -1.352 0.000 1.385 51 I HN 0.357 nan 8.210 nan 0.000 0.552 52 T N 8.662 122.945 114.554 -0.453 0.000 2.907 52 T HA 0.245 4.595 4.350 0.000 0.000 0.284 52 T C -1.226 173.399 174.700 -0.125 0.000 1.004 52 T CA -1.197 60.739 62.100 -0.273 0.000 1.063 52 T CB 1.655 70.377 68.868 -0.242 0.000 0.992 52 T HN 0.468 nan 8.240 nan 0.000 0.483 53 P HA 0.040 nan 4.420 nan 0.000 0.221 53 P C 0.155 177.613 177.300 0.263 0.000 1.150 53 P CA 0.353 63.737 63.100 0.474 0.000 0.800 53 P CB 0.121 32.222 31.700 0.669 0.000 0.787 54 A N 0.240 123.115 122.820 0.092 0.000 2.805 54 A HA 0.520 4.840 4.320 0.000 0.000 0.301 54 A C 1.341 178.952 177.584 0.044 0.000 1.557 54 A CA 0.298 52.364 52.037 0.049 0.000 1.254 54 A CB -1.442 17.547 19.000 -0.018 0.000 1.114 54 A HN 0.332 nan 8.150 nan 0.000 0.553 55 G N 0.643 109.468 108.800 0.041 0.000 2.218 55 G HA2 0.138 4.098 3.960 0.000 0.000 0.216 55 G HA3 0.138 4.098 3.960 0.000 0.000 0.216 55 G C 1.460 176.144 174.900 -0.359 0.000 0.994 55 G CA 0.591 45.674 45.100 -0.030 0.000 0.637 55 G HN 2.390 nan 8.290 nan 0.000 0.505 56 G N -0.798 107.871 108.800 -0.218 0.000 2.203 56 G HA2 -0.284 3.676 3.960 0.000 0.000 0.263 56 G HA3 -0.284 3.676 3.960 0.000 0.000 0.263 56 G C 0.182 174.766 174.900 -0.527 0.000 1.012 56 G CA 0.908 45.802 45.100 -0.344 0.000 0.749 56 G HN 1.328 nan 8.290 nan 0.000 0.512 57 Y N 0.447 120.668 120.300 -0.131 0.000 2.320 57 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 57 Y C 1.447 177.253 175.900 -0.158 0.000 1.055 57 Y CA -0.520 57.517 58.100 -0.105 0.000 1.143 57 Y CB 1.255 39.700 38.460 -0.025 0.000 1.193 57 Y HN 0.075 nan 8.280 nan 0.000 0.477 58 T N 4.000 118.535 114.554 -0.031 0.000 2.800 58 T HA -0.135 4.215 4.350 0.000 0.000 0.283 58 T C -0.882 173.729 174.700 -0.148 0.000 0.999 58 T CA 0.740 62.739 62.100 -0.170 0.000 1.176 58 T CB -0.505 68.264 68.868 -0.166 0.000 0.973 58 T HN 0.452 nan 8.240 nan 0.000 0.519 59 Y N 3.475 123.580 120.300 -0.326 0.000 2.446 59 Y HA 0.546 5.096 4.550 0.000 0.000 0.345 59 Y C -1.330 174.429 175.900 -0.234 0.000 0.984 59 Y CA -1.526 56.460 58.100 -0.190 0.000 1.058 59 Y CB 1.271 39.686 38.460 -0.075 0.000 1.220 59 Y HN 0.611 nan 8.280 nan 0.000 0.455 60 Y N 3.376 123.413 120.300 -0.438 0.000 2.446 60 Y HA 0.694 5.244 4.550 0.000 0.000 0.345 60 Y C 0.257 175.938 175.900 -0.365 0.000 0.984 60 Y CA -1.152 56.816 58.100 -0.219 0.000 1.058 60 Y CB 1.727 40.081 38.460 -0.175 0.000 1.220 60 Y HN 0.831 nan 8.280 nan 0.000 0.455 61 A N 1.710 124.617 122.820 0.144 0.000 2.520 61 A HA 0.001 4.321 4.320 0.000 0.000 0.235 61 A C 0.780 178.354 177.584 -0.017 0.000 1.065 61 A CA -0.072 52.043 52.037 0.129 0.000 0.764 61 A CB 0.106 19.212 19.000 0.178 0.000 1.002 61 A HN 0.919 nan 8.150 nan 0.000 0.502 62 D N 1.273 121.674 120.400 0.000 0.000 2.106 62 D HA -0.174 4.466 4.640 0.000 0.000 0.191 62 D C 2.268 178.536 176.300 -0.053 0.000 0.997 62 D CA 2.321 56.306 54.000 -0.026 0.000 0.834 62 D CB -0.447 40.362 40.800 0.014 0.000 0.956 62 D HN 0.720 nan 8.370 nan 0.000 0.448 63 S N -0.701 114.973 115.700 -0.043 0.000 2.571 63 S HA -0.072 4.398 4.470 0.000 0.000 0.245 63 S C 1.580 176.076 174.600 -0.175 0.000 0.976 63 S CA 0.423 58.579 58.200 -0.075 0.000 0.954 63 S CB 0.108 63.283 63.200 -0.043 0.000 0.756 63 S HN 0.129 nan 8.310 nan 0.000 0.535 64 V N -0.447 119.323 119.914 -0.240 0.000 3.426 64 V HA 0.314 4.434 4.120 0.000 0.000 0.279 64 V C 0.508 176.385 176.094 -0.361 0.000 1.544 64 V CA -0.409 61.602 62.300 -0.482 0.000 1.017 64 V CB 0.264 31.603 31.823 -0.806 0.000 0.821 64 V HN 0.316 nan 8.190 nan 0.000 0.432 65 K N 0.682 120.952 120.400 -0.217 0.000 2.511 65 K HA 0.258 4.578 4.320 0.000 0.000 0.280 65 K C 1.255 177.730 176.600 -0.208 0.000 1.008 65 K CA 1.335 57.500 56.287 -0.203 0.000 1.050 65 K CB 0.239 32.672 32.500 -0.110 0.000 0.889 65 K HN 0.489 nan 8.250 nan 0.000 0.484 66 G N 3.445 112.079 108.800 -0.276 0.000 2.179 66 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 66 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 66 G C 0.693 175.513 174.900 -0.133 0.000 0.977 66 G CA 0.582 45.572 45.100 -0.183 0.000 0.641 66 G HN 0.736 nan 8.290 nan 0.000 0.533 67 R N -1.522 118.915 120.500 -0.105 0.000 2.342 67 R HA 0.374 4.714 4.340 0.000 0.000 0.204 67 R C 0.104 176.504 176.300 0.168 0.000 0.882 67 R CA 0.089 56.217 56.100 0.047 0.000 1.041 67 R CB 0.468 30.853 30.300 0.141 0.000 1.188 67 R HN 0.259 nan 8.270 nan 0.000 0.598 68 F N 1.724 121.466 119.950 -0.346 0.000 2.450 68 F HA 0.383 4.910 4.527 0.000 0.000 0.332 68 F C 0.226 175.730 175.800 -0.493 0.000 1.093 68 F CA -1.081 56.711 58.000 -0.346 0.000 1.003 68 F CB 1.955 40.801 39.000 -0.256 0.000 1.151 68 F HN -0.168 nan 8.300 nan 0.000 0.474 69 T N 1.721 116.200 114.554 -0.126 0.000 3.143 69 T HA 0.553 4.903 4.350 0.000 0.000 0.312 69 T C -0.546 174.199 174.700 0.075 0.000 0.986 69 T CA -0.741 61.357 62.100 -0.004 0.000 1.024 69 T CB 0.806 69.647 68.868 -0.045 0.000 1.030 69 T HN 0.572 nan 8.240 nan 0.000 0.448 70 I N 1.203 121.913 120.570 0.233 0.000 2.519 70 I HA 0.735 4.905 4.170 0.000 0.000 0.287 70 I C 0.225 176.448 176.117 0.177 0.000 1.047 70 I CA -0.256 61.145 61.300 0.167 0.000 1.381 70 I CB 0.994 39.126 38.000 0.221 0.000 1.417 70 I HN 0.829 nan 8.210 nan 0.000 0.540 71 S N 4.024 119.853 115.700 0.216 0.000 2.851 71 S HA 0.989 5.459 4.470 0.000 0.000 0.313 71 S C -0.672 174.103 174.600 0.291 0.000 1.163 71 S CA -0.425 57.914 58.200 0.231 0.000 0.850 71 S CB 1.710 65.030 63.200 0.200 0.000 1.245 71 S HN 1.523 nan 8.310 nan 0.000 0.558 72 A N 0.456 123.445 122.820 0.282 0.000 2.547 72 A HA 0.595 4.915 4.320 0.000 0.000 0.298 72 A C -2.096 175.618 177.584 0.217 0.000 1.062 72 A CA -0.476 51.688 52.037 0.211 0.000 0.748 72 A CB 1.427 20.523 19.000 0.161 0.000 1.288 72 A HN 0.753 nan 8.150 nan 0.000 0.396 73 D N 2.754 123.281 120.400 0.212 0.000 2.460 73 D HA 0.331 4.971 4.640 0.000 0.000 0.232 73 D C 1.407 177.764 176.300 0.094 0.000 1.079 73 D CA 0.523 54.632 54.000 0.182 0.000 0.864 73 D CB 1.376 42.340 40.800 0.272 0.000 1.048 73 D HN 0.610 nan 8.370 nan 0.000 0.523 74 T N -0.135 114.470 114.554 0.084 0.000 3.072 74 T HA -0.129 4.221 4.350 0.000 0.000 0.266 74 T C 1.608 176.331 174.700 0.038 0.000 1.127 74 T CA 1.261 63.397 62.100 0.060 0.000 1.107 74 T CB -0.062 68.850 68.868 0.074 0.000 0.910 74 T HN 0.219 nan 8.240 nan 0.000 0.513 75 S N 0.333 116.059 115.700 0.044 0.000 2.470 75 S HA 0.199 4.669 4.470 0.000 0.000 0.225 75 S C 1.795 176.407 174.600 0.021 0.000 1.006 75 S CA -0.013 58.205 58.200 0.030 0.000 0.934 75 S CB -0.198 63.023 63.200 0.036 0.000 0.778 75 S HN 0.408 nan 8.310 nan 0.000 0.517 76 K N 1.421 121.840 120.400 0.031 0.000 2.404 76 K HA 0.310 4.630 4.320 0.000 0.000 0.194 76 K C 0.137 176.720 176.600 -0.029 0.000 1.023 76 K CA -0.063 56.234 56.287 0.018 0.000 1.094 76 K CB -0.105 32.435 32.500 0.066 0.000 0.841 76 K HN 0.238 nan 8.250 nan 0.000 0.523 77 N N 1.257 119.934 118.700 -0.038 0.000 2.721 77 N HA -0.165 4.575 4.740 0.000 0.000 0.249 77 N C -1.153 174.278 175.510 -0.131 0.000 1.072 77 N CA 1.291 54.287 53.050 -0.090 0.000 0.710 77 N CB -1.016 37.381 38.487 -0.150 0.000 0.993 77 N HN 0.152 nan 8.380 nan 0.000 0.547 78 T N -0.380 114.099 114.554 -0.126 0.000 2.907 78 T HA 0.777 5.127 4.350 0.000 0.000 0.292 78 T C -0.116 174.381 174.700 -0.339 0.000 1.043 78 T CA -0.302 61.651 62.100 -0.245 0.000 1.003 78 T CB 2.487 71.177 68.868 -0.298 0.000 1.084 78 T HN 0.307 nan 8.240 nan 0.000 0.483 79 A N 1.634 124.247 122.820 -0.344 0.000 2.380 79 A HA 0.891 5.211 4.320 0.000 0.000 0.315 79 A C -1.859 175.565 177.584 -0.267 0.000 1.101 79 A CA -0.729 51.182 52.037 -0.209 0.000 0.771 79 A CB 0.992 20.050 19.000 0.097 0.000 1.287 79 A HN 0.767 nan 8.150 nan 0.000 0.436 80 Y N -0.367 120.102 120.300 0.281 0.000 2.499 80 Y HA 0.623 5.173 4.550 0.000 0.000 0.347 80 Y C -0.499 175.331 175.900 -0.116 0.000 0.987 80 Y CA -0.920 57.246 58.100 0.111 0.000 1.044 80 Y CB 2.140 40.601 38.460 0.001 0.000 1.245 80 Y HN 0.552 nan 8.280 nan 0.000 0.461 81 L N 2.984 123.951 121.223 -0.428 0.000 2.318 81 L HA 0.511 4.851 4.340 0.000 0.000 0.277 81 L C -0.824 175.716 176.870 -0.549 0.000 1.008 81 L CA -0.707 53.661 54.840 -0.786 0.000 0.846 81 L CB 1.100 42.140 42.059 -1.698 0.000 1.220 81 L HN 0.649 nan 8.230 nan 0.000 0.423 82 Q N 4.802 124.374 119.800 -0.379 0.000 2.288 82 Q HA 0.553 4.893 4.340 0.000 0.000 0.258 82 Q C -1.303 174.370 176.000 -0.545 0.000 0.957 82 Q CA 0.573 56.155 55.803 -0.368 0.000 0.919 82 Q CB 0.959 29.561 28.738 -0.227 0.000 1.185 82 Q HN 0.702 nan 8.270 nan 0.000 0.408 83 M N 3.896 123.123 119.600 -0.623 0.000 2.253 83 M HA 0.503 4.983 4.480 0.000 0.000 0.314 83 M C -0.852 175.215 176.300 -0.388 0.000 1.019 83 M CA -0.726 54.048 55.300 -0.876 0.000 0.932 83 M CB 1.863 33.811 32.600 -1.086 0.000 1.606 83 M HN 0.496 nan 8.290 nan 0.000 0.430 84 N N 0.692 119.284 118.700 -0.179 0.000 2.265 84 N HA 0.401 5.141 4.740 0.000 0.000 0.300 84 N C -0.782 174.733 175.510 0.009 0.000 1.148 84 N CA -0.229 52.777 53.050 -0.074 0.000 0.772 84 N CB 2.040 40.489 38.487 -0.063 0.000 1.434 84 N HN 0.788 nan 8.380 nan 0.000 0.481 85 S N -0.310 115.386 115.700 -0.008 0.000 3.231 85 S HA -0.230 4.240 4.470 0.000 0.000 0.334 85 S C 0.037 174.665 174.600 0.047 0.000 0.910 85 S CA 0.154 58.361 58.200 0.012 0.000 1.342 85 S CB -2.003 61.202 63.200 0.008 0.000 0.950 85 S HN 0.464 nan 8.310 nan 0.000 0.526 86 L N 1.806 123.056 121.223 0.045 0.000 2.410 86 L HA 0.309 4.649 4.340 0.000 0.000 0.273 86 L C 1.258 178.175 176.870 0.078 0.000 1.144 86 L CA -0.091 54.801 54.840 0.087 0.000 0.863 86 L CB 0.313 42.407 42.059 0.058 0.000 1.140 86 L HN 0.445 nan 8.230 nan 0.000 0.463 87 R N 2.001 122.557 120.500 0.093 0.000 2.560 87 R HA 0.322 4.662 4.340 0.000 0.000 0.270 87 R C 1.196 177.549 176.300 0.087 0.000 1.074 87 R CA 0.127 56.270 56.100 0.072 0.000 1.140 87 R CB 0.667 31.000 30.300 0.056 0.000 1.073 87 R HN 0.768 nan 8.270 nan 0.000 0.527 88 A N 2.058 124.921 122.820 0.073 0.000 1.948 88 A HA -0.204 4.116 4.320 0.000 0.000 0.220 88 A C 1.531 179.172 177.584 0.095 0.000 1.177 88 A CA 1.856 53.943 52.037 0.084 0.000 0.636 88 A CB -0.528 18.513 19.000 0.067 0.000 0.815 88 A HN 0.866 nan 8.150 nan 0.000 0.449 89 E N -0.087 120.162 120.200 0.082 0.000 2.511 89 E HA -0.099 4.251 4.350 0.000 0.000 0.196 89 E C -0.039 176.624 176.600 0.104 0.000 1.066 89 E CA 0.686 57.134 56.400 0.081 0.000 0.871 89 E CB -0.370 29.364 29.700 0.057 0.000 0.863 89 E HN 0.550 nan 8.360 nan 0.000 0.520 90 D N 1.610 122.099 120.400 0.148 0.000 2.363 90 D HA -0.031 4.609 4.640 0.000 0.000 0.220 90 D C -0.050 176.412 176.300 0.270 0.000 0.994 90 D CA 0.503 54.652 54.000 0.248 0.000 0.890 90 D CB 0.039 41.034 40.800 0.325 0.000 0.906 90 D HN 0.078 nan 8.370 nan 0.000 0.530 91 T N 1.721 116.387 114.554 0.186 0.000 2.736 91 T HA 0.336 4.686 4.350 0.000 0.000 0.275 91 T C 0.207 174.985 174.700 0.130 0.000 0.962 91 T CA 0.065 62.268 62.100 0.172 0.000 1.214 91 T CB 0.399 69.351 68.868 0.140 0.000 0.904 91 T HN 0.111 nan 8.240 nan 0.000 0.529 92 A N 3.343 126.249 122.820 0.144 0.000 2.586 92 A HA 0.649 4.969 4.320 0.000 0.000 0.290 92 A C -0.911 176.678 177.584 0.008 0.000 1.086 92 A CA -0.802 51.231 52.037 -0.008 0.000 0.665 92 A CB 1.044 19.904 19.000 -0.232 0.000 1.279 92 A HN 0.494 nan 8.150 nan 0.000 0.423 93 V N 1.481 121.352 119.914 -0.073 0.000 2.408 93 V HA 0.312 4.432 4.120 0.000 0.000 0.267 93 V C -1.038 174.889 176.094 -0.279 0.000 1.047 93 V CA 0.159 62.379 62.300 -0.134 0.000 0.937 93 V CB -0.159 31.556 31.823 -0.180 0.000 0.999 93 V HN 0.616 nan 8.190 nan 0.000 0.472 94 Y N 4.673 124.883 120.300 -0.150 0.000 2.326 94 Y HA 0.534 5.084 4.550 0.000 0.000 0.337 94 Y C -0.147 175.697 175.900 -0.094 0.000 1.023 94 Y CA -0.485 57.623 58.100 0.012 0.000 1.143 94 Y CB 0.980 39.528 38.460 0.147 0.000 1.183 94 Y HN 0.530 nan 8.280 nan 0.000 0.485 95 Y N 2.106 122.639 120.300 0.389 0.000 2.377 95 Y HA 0.489 5.039 4.550 0.000 0.000 0.339 95 Y C 0.364 176.330 175.900 0.110 0.000 1.011 95 Y CA -1.239 57.037 58.100 0.294 0.000 1.093 95 Y CB 1.118 39.823 38.460 0.409 0.000 1.201 95 Y HN 0.721 nan 8.280 nan 0.000 0.455 96 c N 0.971 119.510 118.600 -0.101 0.000 2.335 96 c HA 1.013 5.583 4.570 0.000 0.000 0.363 96 c C -0.011 173.789 174.090 -0.482 0.000 1.198 96 c CA -0.628 55.245 56.329 -0.761 0.000 2.279 96 c CB 0.401 42.091 42.510 -1.367 0.000 2.334 96 c HN 1.049 nan 8.230 nan 0.000 0.559 97 A N 1.756 124.205 122.820 -0.618 0.000 2.589 97 A HA 0.737 5.057 4.320 0.000 0.000 0.296 97 A C -0.796 176.529 177.584 -0.430 0.000 1.062 97 A CA -0.609 50.998 52.037 -0.718 0.000 0.686 97 A CB 0.958 19.090 19.000 -1.447 0.000 1.282 97 A HN 1.010 nan 8.150 nan 0.000 0.404 98 R N 1.559 121.848 120.500 -0.352 0.000 2.248 98 R HA 0.392 4.732 4.340 0.000 0.000 0.337 98 R C -1.079 175.111 176.300 -0.184 0.000 1.106 98 R CA -0.316 55.670 56.100 -0.191 0.000 0.959 98 R CB 0.033 30.182 30.300 -0.251 0.000 1.075 98 R HN 0.629 nan 8.270 nan 0.000 0.480 99 F N 4.940 124.764 119.950 -0.209 0.000 2.456 99 F HA 0.267 4.794 4.527 0.000 0.000 0.358 99 F C -0.728 174.948 175.800 -0.207 0.000 1.095 99 F CA 0.054 57.879 58.000 -0.291 0.000 1.216 99 F CB 0.801 39.549 39.000 -0.419 0.000 1.125 99 F HN 0.122 nan 8.300 nan 0.000 0.549 100 V N 7.872 127.019 119.914 -1.278 0.000 2.735 100 V HA 0.251 4.372 4.120 0.000 0.000 0.310 100 V C 0.033 175.371 176.094 -1.259 0.000 1.061 100 V CA -0.422 61.328 62.300 -0.916 0.000 0.913 100 V CB 1.997 33.407 31.823 -0.688 0.000 1.005 100 V HN 0.866 nan 8.190 nan 0.000 0.428 101 F N 2.612 122.195 119.950 -0.611 0.000 2.446 101 F HA 0.043 4.570 4.527 0.000 0.000 0.292 101 F C 1.873 177.432 175.800 -0.402 0.000 1.096 101 F CA 1.040 58.708 58.000 -0.554 0.000 1.438 101 F CB 0.009 38.801 39.000 -0.346 0.000 1.107 101 F HN 0.700 nan 8.300 nan 0.000 0.546 102 F N 0.246 120.115 119.950 -0.134 0.000 2.325 102 F HA 0.099 4.626 4.527 0.000 0.000 0.299 102 F C 0.380 176.103 175.800 -0.129 0.000 1.090 102 F CA 0.560 58.496 58.000 -0.107 0.000 1.392 102 F CB -0.951 38.008 39.000 -0.069 0.000 1.053 102 F HN -0.261 nan 8.300 nan 0.000 0.521 103 L N 3.053 123.817 121.223 -0.764 0.000 2.407 103 L HA 0.422 4.762 4.340 0.000 0.000 0.261 103 L C -2.471 174.121 176.870 -0.463 0.000 1.108 103 L CA -2.057 52.461 54.840 -0.536 0.000 0.995 103 L CB -0.044 41.629 42.059 -0.644 0.000 1.349 103 L HN -0.240 nan 8.230 nan 0.000 0.423 104 P HA -0.140 nan 4.420 nan 0.000 0.257 104 P C -0.481 176.598 177.300 -0.368 0.000 1.153 104 P CA 0.663 63.474 63.100 -0.482 0.000 0.762 104 P CB -0.103 31.517 31.700 -0.133 0.000 0.743 105 Y N -0.782 119.374 120.300 -0.240 0.000 4.177 105 Y HA -0.255 4.295 4.550 0.000 0.000 0.227 105 Y C 0.871 176.697 175.900 -0.123 0.000 1.154 105 Y CA 0.387 58.433 58.100 -0.089 0.000 1.887 105 Y CB -2.228 36.298 38.460 0.110 0.000 1.594 105 Y HN 0.472 nan 8.280 nan 0.000 0.668 106 A N 0.211 122.823 122.820 -0.345 0.000 2.288 106 A HA 0.918 5.238 4.320 0.000 0.000 0.328 106 A C -0.078 177.329 177.584 -0.296 0.000 1.123 106 A CA -0.906 50.997 52.037 -0.222 0.000 0.861 106 A CB 1.108 19.957 19.000 -0.252 0.000 1.272 106 A HN 0.265 nan 8.150 nan 0.000 0.490 107 M N 1.848 121.375 119.600 -0.122 0.000 2.046 107 M HA 0.211 4.691 4.480 0.000 0.000 0.309 107 M C -0.336 175.945 176.300 -0.031 0.000 0.935 107 M CA -0.471 54.737 55.300 -0.154 0.000 0.915 107 M CB 1.574 34.072 32.600 -0.170 0.000 1.474 107 M HN 0.941 nan 8.290 nan 0.000 0.415 108 D N 1.904 122.194 120.400 -0.182 0.000 2.323 108 D HA -0.022 4.618 4.640 0.000 0.000 0.218 108 D C -0.233 175.884 176.300 -0.305 0.000 0.973 108 D CA 1.015 54.871 54.000 -0.239 0.000 0.890 108 D CB 0.186 40.757 40.800 -0.381 0.000 1.011 108 D HN 0.361 nan 8.370 nan 0.000 0.499 109 Y N -0.694 119.576 120.300 -0.049 0.000 2.377 109 Y HA 0.455 5.005 4.550 0.000 0.000 0.339 109 Y C -0.618 175.304 175.900 0.038 0.000 1.011 109 Y CA -1.104 57.025 58.100 0.049 0.000 1.093 109 Y CB 1.364 39.785 38.460 -0.065 0.000 1.201 109 Y HN -0.185 nan 8.280 nan 0.000 0.455 110 W N 0.922 122.272 121.300 0.083 0.000 2.761 110 W HA 0.679 5.339 4.660 0.000 0.000 0.340 110 W C 0.263 176.842 176.519 0.100 0.000 1.072 110 W CA -1.384 55.993 57.345 0.054 0.000 1.215 110 W CB 1.368 30.825 29.460 -0.005 0.000 1.420 110 W HN 0.677 nan 8.180 nan 0.000 0.519 111 G N 0.724 109.709 108.800 0.310 0.000 2.599 111 G HA2 0.308 4.268 3.960 0.000 0.000 0.264 111 G HA3 0.308 4.268 3.960 0.000 0.000 0.264 111 G C 0.220 175.329 174.900 0.348 0.000 1.200 111 G CA -0.431 44.817 45.100 0.246 0.000 0.896 111 G HN 0.513 nan 8.290 nan 0.000 0.536 112 Q N -0.416 119.528 119.800 0.240 0.000 2.436 112 Q HA 0.355 4.695 4.340 0.000 0.000 0.209 112 Q C 1.157 177.291 176.000 0.223 0.000 0.965 112 Q CA 0.393 56.334 55.803 0.230 0.000 0.910 112 Q CB -0.344 28.474 28.738 0.134 0.000 0.980 112 Q HN 1.494 nan 8.270 nan 0.000 0.491 113 G N -0.203 108.666 108.800 0.115 0.000 2.712 113 G HA2 0.027 3.987 3.960 0.000 0.000 0.686 113 G HA3 0.027 3.987 3.960 0.000 0.000 0.686 113 G C -0.654 174.207 174.900 -0.064 0.000 1.181 113 G CA -0.540 44.423 45.100 -0.227 0.000 0.762 113 G HN 0.319 nan 8.290 nan 0.000 0.641 114 T N 0.767 115.295 114.554 -0.044 0.000 2.848 114 T HA 0.637 4.987 4.350 0.000 0.000 0.285 114 T C 0.370 175.089 174.700 0.031 0.000 0.995 114 T CA -0.762 61.347 62.100 0.015 0.000 0.970 114 T CB 2.187 71.085 68.868 0.050 0.000 0.976 114 T HN 0.848 nan 8.240 nan 0.000 0.441 115 L N 3.353 124.585 121.223 0.015 0.000 2.418 115 L HA 0.377 4.717 4.340 0.000 0.000 0.274 115 L C -0.743 176.163 176.870 0.061 0.000 1.135 115 L CA -0.302 54.559 54.840 0.034 0.000 0.870 115 L CB 0.465 42.521 42.059 -0.004 0.000 1.154 115 L HN 0.503 nan 8.230 nan 0.000 0.462 116 V N 3.884 123.879 119.914 0.134 0.000 2.357 116 V HA 0.314 4.434 4.120 0.000 0.000 0.284 116 V C 0.197 176.366 176.094 0.126 0.000 1.018 116 V CA -0.433 61.933 62.300 0.111 0.000 0.841 116 V CB 1.806 33.704 31.823 0.125 0.000 0.991 116 V HN 0.810 nan 8.190 nan 0.000 0.437 117 T N 4.325 118.927 114.554 0.080 0.000 2.809 117 T HA 0.652 5.002 4.350 0.000 0.000 0.284 117 T C -0.917 173.859 174.700 0.127 0.000 0.992 117 T CA -0.492 61.666 62.100 0.097 0.000 0.957 117 T CB 1.397 70.284 68.868 0.031 0.000 0.942 117 T HN 0.275 nan 8.240 nan 0.000 0.439 118 V N 4.612 124.614 119.914 0.147 0.000 2.328 118 V HA 0.787 4.907 4.120 0.000 0.000 0.278 118 V C 0.160 176.349 176.094 0.158 0.000 1.021 118 V CA -0.472 61.908 62.300 0.134 0.000 0.838 118 V CB 0.760 32.652 31.823 0.116 0.000 0.999 118 V HN 1.071 nan 8.190 nan 0.000 0.447 119 S N 2.722 118.521 115.700 0.166 0.000 2.558 119 S HA 0.310 4.780 4.470 0.000 0.000 0.277 119 S C 0.683 175.342 174.600 0.097 0.000 1.143 119 S CA 0.123 58.415 58.200 0.154 0.000 0.865 119 S CB 1.995 65.370 63.200 0.291 0.000 1.102 119 S HN 0.887 nan 8.310 nan 0.000 0.454 120 S N 2.165 117.881 115.700 0.026 0.000 2.558 120 S HA 0.432 4.903 4.470 0.000 0.000 0.217 120 S C 1.054 175.627 174.600 -0.045 0.000 0.975 120 S CA 0.301 58.500 58.200 -0.000 0.000 0.912 120 S CB -0.336 62.856 63.200 -0.012 0.000 0.776 120 S HN 1.171 nan 8.310 nan 0.000 0.526 121 A N 2.202 124.943 122.820 -0.132 0.000 2.387 121 A HA 0.592 4.912 4.320 0.000 0.000 0.251 121 A C 0.593 178.089 177.584 -0.148 0.000 1.113 121 A CA -0.030 51.837 52.037 -0.283 0.000 0.794 121 A CB 0.027 18.589 19.000 -0.730 0.000 1.069 121 A HN 0.705 nan 8.150 nan 0.000 0.506 122 S N -1.188 114.429 115.700 -0.139 0.000 2.566 122 S HA 0.553 5.023 4.470 0.000 0.000 0.298 122 S C -0.191 174.521 174.600 0.186 0.000 1.083 122 S CA -0.527 57.705 58.200 0.053 0.000 0.978 122 S CB 1.119 64.336 63.200 0.029 0.000 1.073 122 S HN 0.716 nan 8.310 nan 0.000 0.491 123 T N 2.167 116.874 114.554 0.255 0.000 2.750 123 T HA 0.095 4.445 4.350 0.000 0.000 0.277 123 T C -0.122 174.732 174.700 0.256 0.000 0.996 123 T CA 0.818 63.099 62.100 0.302 0.000 1.195 123 T CB -0.521 68.457 68.868 0.185 0.000 0.963 123 T HN 0.634 nan 8.240 nan 0.000 0.516 124 K N 2.820 123.421 120.400 0.335 0.000 2.397 124 K HA 0.609 4.929 4.320 0.000 0.000 0.253 124 K C 0.231 176.996 176.600 0.276 0.000 0.932 124 K CA -0.698 55.734 56.287 0.242 0.000 0.795 124 K CB 1.427 34.030 32.500 0.172 0.000 1.159 124 K HN 0.614 nan 8.250 nan 0.000 0.424 125 G N 3.550 112.476 108.800 0.210 0.000 2.507 125 G HA2 0.368 4.328 3.960 0.000 0.000 0.271 125 G HA3 0.368 4.328 3.960 0.000 0.000 0.271 125 G C -2.424 172.513 174.900 0.063 0.000 1.189 125 G CA -1.271 43.937 45.100 0.180 0.000 0.859 125 G HN 0.513 nan 8.290 nan 0.000 0.542 126 P HA 0.237 nan 4.420 nan 0.000 0.278 126 P C -0.386 176.860 177.300 -0.090 0.000 1.238 126 P CA -0.361 62.729 63.100 -0.016 0.000 0.794 126 P CB 1.446 33.081 31.700 -0.109 0.000 0.955 127 S N 0.898 116.507 115.700 -0.151 0.000 2.513 127 S HA 0.351 4.821 4.470 0.000 0.000 0.276 127 S C 0.138 174.362 174.600 -0.627 0.000 1.254 127 S CA -0.566 57.386 58.200 -0.412 0.000 1.053 127 S CB 0.561 63.475 63.200 -0.476 0.000 0.958 127 S HN 0.217 nan 8.310 nan 0.000 0.491 128 V N 4.353 123.881 119.914 -0.643 0.000 2.459 128 V HA 0.581 4.701 4.120 0.000 0.000 0.295 128 V C -1.031 174.771 176.094 -0.487 0.000 1.029 128 V CA -0.574 61.455 62.300 -0.452 0.000 0.874 128 V CB 0.738 32.428 31.823 -0.221 0.000 0.985 128 V HN 0.722 nan 8.190 nan 0.000 0.438 129 F N 5.264 125.236 119.950 0.038 0.000 2.565 129 F HA 0.656 5.183 4.527 0.000 0.000 0.313 129 F C -2.327 173.510 175.800 0.062 0.000 1.091 129 F CA -2.804 55.224 58.000 0.046 0.000 0.915 129 F CB 2.322 41.350 39.000 0.048 0.000 1.208 129 F HN 0.278 nan 8.300 nan 0.000 0.453 130 P HA 0.303 nan 4.420 nan 0.000 0.278 130 P C -0.922 176.486 177.300 0.179 0.000 1.238 130 P CA -0.227 62.992 63.100 0.199 0.000 0.794 130 P CB 1.442 33.239 31.700 0.163 0.000 0.955 131 L N 1.990 123.320 121.223 0.179 0.000 2.335 131 L HA 0.452 4.792 4.340 0.000 0.000 0.268 131 L C 0.698 177.633 176.870 0.109 0.000 1.037 131 L CA -0.780 54.141 54.840 0.136 0.000 0.895 131 L CB 0.775 42.923 42.059 0.148 0.000 1.266 131 L HN 0.370 nan 8.230 nan 0.000 0.439 132 A N 4.928 127.800 122.820 0.086 0.000 2.401 132 A HA 0.633 4.953 4.320 0.000 0.000 0.259 132 A C -2.167 175.443 177.584 0.043 0.000 1.103 132 A CA -1.052 51.027 52.037 0.071 0.000 0.789 132 A CB -0.192 18.847 19.000 0.064 0.000 1.035 132 A HN 0.372 nan 8.150 nan 0.000 0.491 133 P HA 0.240 nan 4.420 nan 0.000 0.271 133 P C -0.116 177.192 177.300 0.014 0.000 1.216 133 P CA 0.010 63.115 63.100 0.008 0.000 0.776 133 P CB 1.248 32.942 31.700 -0.010 0.000 0.881 134 S N 1.418 117.122 115.700 0.007 0.000 2.726 134 S HA 0.853 5.323 4.470 0.000 0.000 0.308 134 S C -0.373 174.230 174.600 0.006 0.000 1.115 134 S CA -0.380 57.825 58.200 0.009 0.000 0.965 134 S CB 1.333 64.538 63.200 0.008 0.000 1.145 134 S HN 0.465 nan 8.310 nan 0.000 0.532 142 T N -0.119 114.421 114.554 -0.023 0.000 2.893 142 T HA 0.779 5.129 4.350 0.000 0.000 0.293 142 T C -0.971 173.703 174.700 -0.044 0.000 1.027 142 T CA 0.666 62.744 62.100 -0.037 0.000 0.988 142 T CB 1.546 70.388 68.868 -0.044 0.000 1.043 142 T HN 1.368 nan 8.240 nan 0.000 0.461 143 A N 2.517 125.299 122.820 -0.064 0.000 2.413 143 A HA 0.971 5.291 4.320 0.000 0.000 0.307 143 A C -0.252 177.265 177.584 -0.111 0.000 1.087 143 A CA -0.648 51.348 52.037 -0.069 0.000 0.750 143 A CB 1.495 20.461 19.000 -0.056 0.000 1.296 143 A HN 1.416 nan 8.150 nan 0.000 0.423 144 A N 0.638 123.404 122.820 -0.091 0.000 2.337 144 A HA 0.822 5.142 4.320 0.000 0.000 0.329 144 A C -0.441 177.080 177.584 -0.105 0.000 1.146 144 A CA -0.350 51.620 52.037 -0.111 0.000 0.800 144 A CB 0.487 19.457 19.000 -0.051 0.000 1.220 144 A HN 2.015 nan 8.150 nan 0.000 0.472 145 L N -0.490 120.639 121.223 -0.155 0.000 2.357 145 L HA 1.106 5.446 4.340 0.000 0.000 0.244 145 L C 0.111 176.954 176.870 -0.045 0.000 1.115 145 L CA -0.071 54.718 54.840 -0.086 0.000 0.919 145 L CB 1.248 43.234 42.059 -0.121 0.000 1.532 145 L HN 1.470 nan 8.230 nan 0.000 0.416 146 G N -1.742 107.143 108.800 0.141 0.000 2.325 146 G HA2 0.478 4.438 3.960 0.000 0.000 0.295 146 G HA3 0.478 4.438 3.960 0.000 0.000 0.295 146 G C -2.082 173.099 174.900 0.469 0.000 1.274 146 G CA -0.156 45.172 45.100 0.380 0.000 0.857 146 G HN 0.809 nan 8.290 nan 0.000 0.499 147 c N -0.185 118.676 118.600 0.435 0.000 2.431 147 c HA 0.658 5.228 4.570 0.000 0.000 0.321 147 c C -0.182 174.039 174.090 0.218 0.000 1.202 147 c CA -0.564 55.911 56.329 0.243 0.000 1.398 147 c CB 0.471 43.025 42.510 0.072 0.000 2.047 147 c HN 0.792 nan 8.230 nan 0.000 0.465 148 L N 4.900 126.250 121.223 0.213 0.000 2.315 148 L HA 0.493 4.833 4.340 0.000 0.000 0.283 148 L C -0.202 176.765 176.870 0.161 0.000 1.089 148 L CA 0.461 55.430 54.840 0.216 0.000 0.833 148 L CB 0.849 43.073 42.059 0.274 0.000 1.170 148 L HN 0.549 nan 8.230 nan 0.000 0.442 149 V N 6.058 126.056 119.914 0.141 0.000 2.218 149 V HA 0.310 4.430 4.120 0.000 0.000 0.261 149 V C 0.315 176.527 176.094 0.195 0.000 1.142 149 V CA -0.587 61.764 62.300 0.086 0.000 0.965 149 V CB -0.040 31.807 31.823 0.039 0.000 1.190 149 V HN 0.696 nan 8.190 nan 0.000 0.478 150 K N 2.725 123.207 120.400 0.137 0.000 2.159 150 K HA 0.406 4.726 4.320 0.000 0.000 0.266 150 K C -0.671 176.022 176.600 0.156 0.000 0.975 150 K CA -0.410 55.989 56.287 0.187 0.000 0.865 150 K CB 0.702 33.362 32.500 0.266 0.000 1.087 150 K HN 0.576 nan 8.250 nan 0.000 0.446 151 D N 2.350 122.821 120.400 0.118 0.000 3.061 151 D HA -0.190 4.450 4.640 0.000 0.000 0.252 151 D C -1.482 174.878 176.300 0.100 0.000 1.080 151 D CA 1.055 55.090 54.000 0.059 0.000 0.871 151 D CB -1.397 39.447 40.800 0.073 0.000 1.018 151 D HN 0.526 nan 8.370 nan 0.000 0.425 152 Y N -1.258 119.064 120.300 0.036 0.000 2.545 152 Y HA 0.808 5.359 4.550 0.000 0.000 0.348 152 Y C -1.294 174.724 175.900 0.196 0.000 1.002 152 Y CA -1.661 56.414 58.100 -0.040 0.000 1.039 152 Y CB 1.635 39.871 38.460 -0.373 0.000 1.271 152 Y HN -0.009 nan 8.280 nan 0.000 0.467 153 F N 4.572 124.631 119.950 0.182 0.000 2.608 153 F HA 0.750 5.277 4.527 0.000 0.000 0.309 153 F C -2.833 173.208 175.800 0.402 0.000 1.103 153 F CA -2.334 55.835 58.000 0.281 0.000 0.954 153 F CB 2.592 41.680 39.000 0.147 0.000 1.267 153 F HN 0.429 nan 8.300 nan 0.000 0.444 154 P HA 0.174 nan 4.420 nan 0.000 0.312 154 P C -0.845 176.454 177.300 -0.001 0.000 1.308 154 P CA -0.230 62.492 63.100 -0.630 0.000 0.743 154 P CB 0.753 32.008 31.700 -0.742 0.000 1.364 155 E N 0.028 120.079 120.200 -0.248 0.000 2.422 155 E HA 0.137 4.487 4.350 0.000 0.000 0.260 155 E C -1.874 174.703 176.600 -0.038 0.000 1.108 155 E CA -0.632 55.680 56.400 -0.148 0.000 0.943 155 E CB -0.554 28.914 29.700 -0.386 0.000 0.961 155 E HN 0.385 nan 8.360 nan 0.000 0.443 156 P HA 0.337 nan 4.420 nan 0.000 0.288 156 P C -0.879 176.414 177.300 -0.012 0.000 1.300 156 P CA -0.686 62.403 63.100 -0.018 0.000 0.910 156 P CB 1.174 32.852 31.700 -0.037 0.000 1.256 157 V N -0.190 119.641 119.914 -0.139 0.000 2.815 157 V HA 0.544 4.664 4.120 0.000 0.000 0.314 157 V C 0.105 176.123 176.094 -0.126 0.000 1.064 157 V CA -0.204 61.952 62.300 -0.239 0.000 0.952 157 V CB 2.058 33.530 31.823 -0.584 0.000 1.020 157 V HN 0.575 nan 8.190 nan 0.000 0.439 158 T N 2.909 117.397 114.554 -0.110 0.000 2.856 158 T HA 0.743 5.093 4.350 0.000 0.000 0.283 158 T C -1.180 173.466 174.700 -0.090 0.000 1.008 158 T CA -0.288 61.767 62.100 -0.074 0.000 0.997 158 T CB 1.471 70.305 68.868 -0.056 0.000 0.992 158 T HN 0.418 nan 8.240 nan 0.000 0.454 159 V N 3.346 123.222 119.914 -0.064 0.000 2.733 159 V HA 0.771 4.891 4.120 0.000 0.000 0.306 159 V C -0.334 175.721 176.094 -0.066 0.000 1.084 159 V CA -0.882 61.358 62.300 -0.100 0.000 0.905 159 V CB 1.967 33.744 31.823 -0.076 0.000 1.010 159 V HN 1.046 nan 8.190 nan 0.000 0.424 160 S N 2.114 117.720 115.700 -0.156 0.000 2.697 160 S HA 0.863 5.333 4.470 0.000 0.000 0.289 160 S C -1.918 172.540 174.600 -0.237 0.000 1.149 160 S CA -0.828 57.340 58.200 -0.053 0.000 0.850 160 S CB 2.092 65.284 63.200 -0.013 0.000 1.151 160 S HN 0.554 nan 8.310 nan 0.000 0.491 161 W N 0.707 122.023 121.300 0.026 0.000 2.683 161 W HA 0.555 5.215 4.660 0.000 0.000 0.329 161 W C -0.233 176.317 176.519 0.051 0.000 1.037 161 W CA -0.265 57.110 57.345 0.050 0.000 1.232 161 W CB 0.832 30.328 29.460 0.061 0.000 1.390 161 W HN 0.989 nan 8.180 nan 0.000 0.465 162 N N 2.640 121.480 118.700 0.233 0.000 2.705 162 N HA -0.242 4.498 4.740 0.000 0.000 0.255 162 N C -0.015 175.540 175.510 0.076 0.000 1.008 162 N CA 0.758 53.889 53.050 0.134 0.000 0.742 162 N CB -0.877 37.697 38.487 0.145 0.000 0.906 162 N HN 0.494 nan 8.380 nan 0.000 0.541 163 S N -1.270 114.451 115.700 0.036 0.000 3.491 163 S HA -0.181 4.289 4.470 0.000 0.000 0.371 163 S C 1.498 176.118 174.600 0.033 0.000 0.980 163 S CA 1.517 59.726 58.200 0.015 0.000 1.204 163 S CB -1.467 61.736 63.200 0.004 0.000 0.915 163 S HN 1.211 nan 8.310 nan 0.000 0.482 164 G N -0.504 108.332 108.800 0.060 0.000 2.234 164 G HA2 -0.178 3.783 3.960 0.000 0.000 0.235 164 G HA3 -0.178 3.783 3.960 0.000 0.000 0.235 164 G C 0.921 175.863 174.900 0.070 0.000 0.997 164 G CA 0.818 45.955 45.100 0.062 0.000 0.623 164 G HN 1.599 nan 8.290 nan 0.000 0.514 165 A N -0.736 122.130 122.820 0.075 0.000 1.969 165 A HA 0.509 4.829 4.320 0.000 0.000 0.218 165 A C 1.252 178.884 177.584 0.081 0.000 1.169 165 A CA 1.792 53.868 52.037 0.066 0.000 0.635 165 A CB -0.012 19.021 19.000 0.056 0.000 0.810 165 A HN 1.277 nan 8.150 nan 0.000 0.445 166 L N 0.813 122.112 121.223 0.127 0.000 2.276 166 L HA 0.460 4.800 4.340 0.000 0.000 0.286 166 L C 0.899 177.836 176.870 0.112 0.000 1.024 166 L CA 0.853 55.769 54.840 0.126 0.000 0.826 166 L CB 1.452 43.632 42.059 0.202 0.000 1.211 166 L HN 0.287 nan 8.230 nan 0.000 0.422 167 T N -1.459 113.123 114.554 0.046 0.000 2.966 167 T HA 0.209 4.559 4.350 0.000 0.000 0.254 167 T C 0.766 175.442 174.700 -0.040 0.000 0.961 167 T CA -0.013 62.101 62.100 0.023 0.000 0.915 167 T CB -0.001 68.884 68.868 0.028 0.000 1.186 167 T HN 0.383 nan 8.240 nan 0.000 0.505 168 S N 1.278 116.947 115.700 -0.052 0.000 2.465 168 S HA 0.501 4.971 4.470 0.000 0.000 0.280 168 S C 1.426 175.931 174.600 -0.158 0.000 1.232 168 S CA 0.598 58.745 58.200 -0.088 0.000 1.066 168 S CB 0.112 63.277 63.200 -0.058 0.000 0.929 168 S HN 1.071 nan 8.310 nan 0.000 0.494 169 G N 2.681 111.345 108.800 -0.225 0.000 2.194 169 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 169 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 169 G C 0.107 174.732 174.900 -0.459 0.000 0.987 169 G CA -0.094 44.805 45.100 -0.336 0.000 0.635 169 G HN 0.707 nan 8.290 nan 0.000 0.520 170 V N 0.945 120.650 119.914 -0.349 0.000 2.614 170 V HA 0.522 4.642 4.120 0.000 0.000 0.291 170 V C 0.353 176.324 176.094 -0.205 0.000 1.049 170 V CA 0.025 62.159 62.300 -0.277 0.000 1.038 170 V CB 1.244 33.009 31.823 -0.097 0.000 0.980 170 V HN 0.409 nan 8.190 nan 0.000 0.481 171 H N 1.567 120.536 119.070 -0.168 0.000 3.177 171 H HA 0.307 4.863 4.556 0.000 0.000 0.314 171 H C -0.717 174.404 175.328 -0.346 0.000 1.059 171 H CA -0.522 55.340 56.048 -0.310 0.000 1.515 171 H CB 1.436 30.959 29.762 -0.399 0.000 1.672 171 H HN 0.622 nan 8.280 nan 0.000 0.514 172 T N 4.564 119.044 114.554 -0.124 0.000 2.770 172 T HA 0.219 4.569 4.350 0.000 0.000 0.297 172 T C -0.088 174.547 174.700 -0.109 0.000 0.997 172 T CA -0.470 61.618 62.100 -0.020 0.000 0.949 172 T CB 0.016 68.929 68.868 0.075 0.000 0.941 172 T HN 0.214 nan 8.240 nan 0.000 0.457 173 F N 3.927 123.934 119.950 0.096 0.000 2.410 173 F HA 0.358 4.885 4.527 0.000 0.000 0.334 173 F C -1.544 174.296 175.800 0.067 0.000 1.134 173 F CA -2.279 55.759 58.000 0.063 0.000 1.227 173 F CB 0.074 39.112 39.000 0.065 0.000 1.194 173 F HN 0.340 nan 8.300 nan 0.000 0.571 174 P HA 0.054 nan 4.420 nan 0.000 0.266 174 P C -0.884 176.531 177.300 0.191 0.000 1.193 174 P CA -0.136 63.066 63.100 0.170 0.000 0.770 174 P CB 0.373 32.156 31.700 0.139 0.000 0.836 175 A N 2.606 125.524 122.820 0.163 0.000 2.386 175 A HA 0.390 4.710 4.320 0.000 0.000 0.248 175 A C -0.065 177.639 177.584 0.200 0.000 1.082 175 A CA -0.141 52.017 52.037 0.202 0.000 0.789 175 A CB 0.240 19.352 19.000 0.186 0.000 1.025 175 A HN 0.437 nan 8.150 nan 0.000 0.490 176 V N 2.729 122.761 119.914 0.198 0.000 2.919 176 V HA 0.480 4.600 4.120 0.000 0.000 0.316 176 V C -0.559 175.624 176.094 0.148 0.000 1.077 176 V CA -0.960 61.433 62.300 0.156 0.000 0.977 176 V CB 1.860 33.733 31.823 0.083 0.000 1.039 176 V HN 0.814 nan 8.190 nan 0.000 0.441 177 L N 4.894 126.153 121.223 0.060 0.000 2.287 177 L HA 0.468 4.808 4.340 0.000 0.000 0.280 177 L C 0.195 176.995 176.870 -0.117 0.000 1.055 177 L CA -0.252 54.518 54.840 -0.117 0.000 0.863 177 L CB 0.920 42.909 42.059 -0.118 0.000 1.245 177 L HN 0.847 nan 8.230 nan 0.000 0.432 178 Q N 1.081 120.805 119.800 -0.127 0.000 2.369 178 Q HA -0.066 4.274 4.340 0.000 0.000 0.295 178 Q C 1.588 177.531 176.000 -0.096 0.000 1.075 178 Q CA 0.679 56.430 55.803 -0.087 0.000 0.941 178 Q CB 0.906 29.601 28.738 -0.073 0.000 1.260 178 Q HN 0.800 nan 8.270 nan 0.000 0.417 179 S N -0.037 115.625 115.700 -0.063 0.000 2.420 179 S HA -0.229 4.241 4.470 0.000 0.000 0.237 179 S C 1.666 176.225 174.600 -0.069 0.000 1.023 179 S CA 1.378 59.543 58.200 -0.058 0.000 0.991 179 S CB -0.386 62.790 63.200 -0.039 0.000 0.792 179 S HN 0.708 nan 8.310 nan 0.000 0.488 180 S N 0.646 116.302 115.700 -0.074 0.000 2.603 180 S HA 0.345 4.815 4.470 0.000 0.000 0.229 180 S C 1.760 176.289 174.600 -0.119 0.000 0.972 180 S CA 0.642 58.793 58.200 -0.081 0.000 0.935 180 S CB -0.892 62.269 63.200 -0.064 0.000 0.769 180 S HN 1.435 nan 8.310 nan 0.000 0.536 181 G N 0.058 108.769 108.800 -0.148 0.000 2.225 181 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 181 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 181 G C -0.118 174.648 174.900 -0.225 0.000 0.988 181 G CA 0.288 45.270 45.100 -0.197 0.000 0.625 181 G HN 0.456 nan 8.290 nan 0.000 0.527 182 L N 0.421 121.533 121.223 -0.185 0.000 2.399 182 L HA 0.679 5.019 4.340 0.000 0.000 0.266 182 L C 0.653 177.333 176.870 -0.316 0.000 1.114 182 L CA -1.458 53.288 54.840 -0.157 0.000 0.804 182 L CB 0.186 42.196 42.059 -0.081 0.000 1.146 182 L HN 0.166 nan 8.230 nan 0.000 0.451 183 Y N -0.064 120.028 120.300 -0.347 0.000 2.354 183 Y HA 0.536 5.086 4.550 0.000 0.000 0.322 183 Y C 0.614 176.213 175.900 -0.503 0.000 1.253 183 Y CA -0.130 57.666 58.100 -0.506 0.000 1.272 183 Y CB 1.654 39.618 38.460 -0.826 0.000 1.255 183 Y HN 0.551 nan 8.280 nan 0.000 0.500 184 S N 2.786 118.478 115.700 -0.014 0.000 2.572 184 S HA 0.760 5.230 4.470 0.000 0.000 0.274 184 S C -1.689 173.047 174.600 0.227 0.000 1.150 184 S CA -0.705 57.574 58.200 0.132 0.000 0.944 184 S CB 0.425 63.684 63.200 0.099 0.000 1.071 184 S HN 0.631 nan 8.310 nan 0.000 0.479 185 L N 1.566 122.978 121.223 0.314 0.000 2.303 185 L HA 0.961 5.301 4.340 0.000 0.000 0.256 185 L C -0.496 176.513 176.870 0.233 0.000 1.034 185 L CA -0.578 54.416 54.840 0.258 0.000 0.832 185 L CB 1.492 43.718 42.059 0.278 0.000 1.403 185 L HN 0.466 nan 8.230 nan 0.000 0.419 186 S N -0.048 115.812 115.700 0.267 0.000 2.537 186 S HA 0.794 5.264 4.470 0.000 0.000 0.301 186 S C -0.735 174.115 174.600 0.416 0.000 1.092 186 S CA -0.588 57.798 58.200 0.310 0.000 1.048 186 S CB 1.584 64.940 63.200 0.260 0.000 1.053 186 S HN 0.809 nan 8.310 nan 0.000 0.501 187 S N 1.267 117.194 115.700 0.377 0.000 2.526 187 S HA 0.844 5.314 4.470 0.000 0.000 0.293 187 S C -1.270 173.623 174.600 0.487 0.000 1.092 187 S CA -0.475 57.981 58.200 0.427 0.000 0.980 187 S CB 1.132 64.594 63.200 0.437 0.000 1.048 187 S HN 0.503 nan 8.310 nan 0.000 0.483 188 V N 3.630 123.736 119.914 0.320 0.000 3.087 188 V HA 0.865 4.985 4.120 0.000 0.000 0.306 188 V C -1.296 174.663 176.094 -0.224 0.000 1.187 188 V CA -0.432 61.935 62.300 0.111 0.000 0.999 188 V CB 2.278 34.252 31.823 0.252 0.000 1.049 188 V HN 0.759 nan 8.190 nan 0.000 0.431 189 V N 3.575 123.236 119.914 -0.422 0.000 2.924 189 V HA 0.685 4.805 4.120 0.000 0.000 0.300 189 V C -0.416 175.413 176.094 -0.442 0.000 1.227 189 V CA 0.143 62.102 62.300 -0.568 0.000 0.954 189 V CB 2.724 33.938 31.823 -1.016 0.000 1.055 189 V HN 1.106 nan 8.190 nan 0.000 0.429 190 T N 3.924 118.272 114.554 -0.344 0.000 2.875 190 T HA 0.835 5.185 4.350 0.000 0.000 0.284 190 T C -0.269 174.265 174.700 -0.276 0.000 0.995 190 T CA -0.080 61.861 62.100 -0.266 0.000 1.060 190 T CB 1.439 70.199 68.868 -0.179 0.000 0.967 190 T HN 1.682 nan 8.240 nan 0.000 0.476 191 V N -1.196 118.566 119.914 -0.254 0.000 3.181 191 V HA 0.824 4.944 4.120 0.000 0.000 0.308 191 V C -3.250 172.780 176.094 -0.106 0.000 1.214 191 V CA -3.208 58.973 62.300 -0.198 0.000 1.053 191 V CB 1.379 32.988 31.823 -0.357 0.000 1.069 191 V HN 0.669 nan 8.190 nan 0.000 0.441 192 P HA 0.293 nan 4.420 nan 0.000 0.271 192 P C 0.756 178.056 177.300 0.001 0.000 1.216 192 P CA 0.232 63.325 63.100 -0.011 0.000 0.776 192 P CB 1.022 32.731 31.700 0.015 0.000 0.881 193 S N 0.853 116.550 115.700 -0.005 0.000 2.428 193 S HA -0.148 4.322 4.470 0.000 0.000 0.230 193 S C 1.787 176.401 174.600 0.023 0.000 1.014 193 S CA 1.252 59.454 58.200 0.004 0.000 0.957 193 S CB -1.277 61.921 63.200 -0.004 0.000 0.784 193 S HN 0.550 nan 8.310 nan 0.000 0.499 194 S N 3.137 118.851 115.700 0.023 0.000 2.383 194 S HA -0.190 4.280 4.470 0.000 0.000 0.229 194 S C 2.109 176.735 174.600 0.044 0.000 1.030 194 S CA 1.397 59.614 58.200 0.028 0.000 1.002 194 S CB -1.133 62.079 63.200 0.020 0.000 0.829 194 S HN 0.774 nan 8.310 nan 0.000 0.467 195 S N 2.580 118.319 115.700 0.066 0.000 2.383 195 S HA 0.048 4.518 4.470 0.000 0.000 0.227 195 S C 0.797 175.479 174.600 0.137 0.000 1.026 195 S CA 0.047 58.308 58.200 0.101 0.000 0.981 195 S CB -1.152 62.145 63.200 0.161 0.000 0.818 195 S HN 0.530 nan 8.310 nan 0.000 0.472 196 L N 1.797 123.108 121.223 0.147 0.000 2.506 196 L HA 0.427 4.767 4.340 0.000 0.000 0.281 196 L C 1.873 178.805 176.870 0.103 0.000 1.228 196 L CA 0.466 55.404 54.840 0.164 0.000 0.850 196 L CB -0.491 41.630 42.059 0.102 0.000 1.110 196 L HN 0.465 nan 8.230 nan 0.000 0.496 197 G N 0.851 109.712 108.800 0.102 0.000 2.304 197 G HA2 -0.362 3.598 3.960 0.000 0.000 0.252 197 G HA3 -0.362 3.598 3.960 0.000 0.000 0.252 197 G C 0.861 175.785 174.900 0.040 0.000 1.014 197 G CA 0.824 45.961 45.100 0.063 0.000 0.619 197 G HN 0.789 nan 8.290 nan 0.000 0.525 198 T N -2.655 111.919 114.554 0.033 0.000 3.000 198 T HA 0.459 4.809 4.350 0.000 0.000 0.248 198 T C 0.931 175.615 174.700 -0.027 0.000 1.034 198 T CA 0.890 62.994 62.100 0.007 0.000 1.060 198 T CB 0.521 69.393 68.868 0.008 0.000 0.983 198 T HN 0.473 nan 8.240 nan 0.000 0.482 199 Q N 2.090 121.860 119.800 -0.050 0.000 2.257 199 Q HA 0.489 4.829 4.340 0.000 0.000 0.262 199 Q C -0.889 174.929 176.000 -0.304 0.000 0.997 199 Q CA -0.595 55.088 55.803 -0.200 0.000 0.873 199 Q CB 1.855 30.428 28.738 -0.275 0.000 1.312 199 Q HN 0.444 nan 8.270 nan 0.000 0.450 200 T N -0.272 114.059 114.554 -0.372 0.000 2.758 200 T HA 0.499 4.849 4.350 0.000 0.000 0.285 200 T C -0.912 173.574 174.700 -0.357 0.000 0.981 200 T CA -0.522 61.432 62.100 -0.243 0.000 0.965 200 T CB 0.183 68.992 68.868 -0.099 0.000 0.927 200 T HN 0.276 nan 8.240 nan 0.000 0.448 201 Y N 2.607 122.981 120.300 0.124 0.000 2.334 201 Y HA 0.621 5.171 4.550 0.000 0.000 0.336 201 Y C 0.045 176.104 175.900 0.264 0.000 0.960 201 Y CA -1.538 56.696 58.100 0.222 0.000 1.164 201 Y CB 1.151 39.740 38.460 0.215 0.000 1.155 201 Y HN 0.603 nan 8.280 nan 0.000 0.478 202 I N 4.012 124.807 120.570 0.375 0.000 2.466 202 I HA 0.358 4.528 4.170 0.000 0.000 0.289 202 I C -0.527 175.499 176.117 -0.152 0.000 1.026 202 I CA -0.904 60.468 61.300 0.119 0.000 1.078 202 I CB 1.281 39.307 38.000 0.042 0.000 1.249 202 I HN 0.665 nan 8.210 nan 0.000 0.429 203 c N 3.090 121.350 118.600 -0.567 0.000 2.463 203 c HA 0.571 5.141 4.570 0.000 0.000 0.380 203 c C -0.093 173.692 174.090 -0.508 0.000 1.264 203 c CA -0.753 54.936 56.329 -1.066 0.000 2.161 203 c CB -0.363 41.298 42.510 -1.415 0.000 2.515 203 c HN 0.828 nan 8.230 nan 0.000 0.565 204 N N 2.097 120.533 118.700 -0.439 0.000 2.558 204 N HA 0.514 5.254 4.740 0.000 0.000 0.242 204 N C -0.890 174.485 175.510 -0.224 0.000 0.979 204 N CA -0.479 52.424 53.050 -0.244 0.000 0.931 204 N CB 1.543 39.936 38.487 -0.157 0.000 1.122 204 N HN 0.628 nan 8.380 nan 0.000 0.508 205 V N 1.967 121.764 119.914 -0.194 0.000 2.509 205 V HA 0.382 4.503 4.120 0.000 0.000 0.284 205 V C -0.074 175.950 176.094 -0.117 0.000 1.047 205 V CA -0.564 61.637 62.300 -0.165 0.000 0.952 205 V CB 1.325 33.047 31.823 -0.169 0.000 0.988 205 V HN 0.676 nan 8.190 nan 0.000 0.469 206 N N 1.641 120.279 118.700 -0.102 0.000 2.352 206 N HA 0.311 5.051 4.740 0.000 0.000 0.291 206 N C -0.993 174.494 175.510 -0.038 0.000 1.040 206 N CA -0.538 52.473 53.050 -0.066 0.000 0.864 206 N CB 1.240 39.689 38.487 -0.063 0.000 1.440 206 N HN 0.824 nan 8.380 nan 0.000 0.483 207 H N 3.763 122.751 119.070 -0.136 0.000 2.645 207 H HA 0.247 4.803 4.556 0.000 0.000 0.257 207 H C 0.163 175.443 175.328 -0.080 0.000 1.269 207 H CA -0.303 55.658 56.048 -0.145 0.000 1.409 207 H CB 0.668 30.334 29.762 -0.160 0.000 1.434 207 H HN 0.566 nan 8.280 nan 0.000 0.505 208 K N 2.358 122.624 120.400 -0.223 0.000 2.113 208 K HA -0.105 4.215 4.320 0.000 0.000 0.208 208 K C -0.938 175.487 176.600 -0.292 0.000 1.047 208 K CA 1.448 57.612 56.287 -0.205 0.000 0.928 208 K CB -0.481 31.947 32.500 -0.121 0.000 0.716 208 K HN 0.484 nan 8.250 nan 0.000 0.446 209 P HA -0.136 nan 4.420 nan 0.000 0.218 209 P C 0.984 178.105 177.300 -0.300 0.000 1.148 209 P CA 1.374 64.254 63.100 -0.368 0.000 0.822 209 P CB 0.100 31.586 31.700 -0.357 0.000 0.784 210 S N -2.525 112.921 115.700 -0.424 0.000 2.572 210 S HA 0.185 4.655 4.470 0.000 0.000 0.228 210 S C 0.808 175.377 174.600 -0.051 0.000 0.963 210 S CA -0.133 58.017 58.200 -0.084 0.000 0.939 210 S CB -1.128 62.166 63.200 0.156 0.000 0.804 210 S HN -0.027 nan 8.310 nan 0.000 0.480 211 N N 0.692 119.331 118.700 -0.102 0.000 2.714 211 N HA -0.149 4.591 4.740 0.000 0.000 0.250 211 N C -1.038 174.454 175.510 -0.031 0.000 1.117 211 N CA 1.286 54.300 53.050 -0.059 0.000 0.719 211 N CB -1.868 36.598 38.487 -0.034 0.000 1.081 211 N HN 0.561 nan 8.380 nan 0.000 0.557 212 T N 0.856 115.399 114.554 -0.018 0.000 2.771 212 T HA 0.449 4.799 4.350 0.000 0.000 0.281 212 T C 0.024 174.722 174.700 -0.004 0.000 0.982 212 T CA -0.404 61.706 62.100 0.016 0.000 0.978 212 T CB 1.606 70.525 68.868 0.086 0.000 0.930 212 T HN 0.121 nan 8.240 nan 0.000 0.447 213 K N 2.426 122.812 120.400 -0.022 0.000 2.426 213 K HA 0.706 5.026 4.320 0.000 0.000 0.254 213 K C -1.558 175.012 176.600 -0.050 0.000 0.936 213 K CA -0.615 55.648 56.287 -0.041 0.000 0.801 213 K CB 1.653 34.129 32.500 -0.040 0.000 1.139 213 K HN 0.332 nan 8.250 nan 0.000 0.424 214 V N 3.065 122.936 119.914 -0.072 0.000 2.686 214 V HA 0.299 4.419 4.120 0.000 0.000 0.306 214 V C -1.285 174.749 176.094 -0.101 0.000 1.065 214 V CA -0.993 61.259 62.300 -0.080 0.000 0.894 214 V CB 2.081 33.848 31.823 -0.093 0.000 1.004 214 V HN 0.748 nan 8.190 nan 0.000 0.424 215 D N 3.587 123.936 120.400 -0.085 0.000 2.392 215 D HA 0.378 5.018 4.640 0.000 0.000 0.228 215 D C -0.337 175.917 176.300 -0.077 0.000 1.074 215 D CA -0.528 53.415 54.000 -0.096 0.000 0.838 215 D CB 2.182 42.940 40.800 -0.069 0.000 1.067 215 D HN 0.276 nan 8.370 nan 0.000 0.511 216 K N 1.710 122.052 120.400 -0.097 0.000 2.211 216 K HA 0.194 4.514 4.320 0.000 0.000 0.275 216 K C -0.154 176.441 176.600 -0.007 0.000 1.024 216 K CA -0.669 55.592 56.287 -0.044 0.000 0.887 216 K CB 1.125 33.604 32.500 -0.035 0.000 1.084 216 K HN 0.077 nan 8.250 nan 0.000 0.463 217 K N 2.197 122.617 120.400 0.034 0.000 2.350 217 K HA 0.210 4.530 4.320 0.000 0.000 0.279 217 K C -1.091 175.582 176.600 0.123 0.000 1.027 217 K CA -0.322 56.013 56.287 0.080 0.000 0.969 217 K CB 0.592 33.131 32.500 0.065 0.000 0.954 217 K HN 0.278 nan 8.250 nan 0.000 0.474 218 V N 5.831 125.864 119.914 0.197 0.000 2.349 218 V HA 0.263 4.383 4.120 0.000 0.000 0.284 218 V C -0.734 175.487 176.094 0.211 0.000 1.014 218 V CA -0.640 61.792 62.300 0.220 0.000 0.826 218 V CB 0.929 32.943 31.823 0.318 0.000 1.009 218 V HN 0.952 nan 8.190 nan 0.000 0.431 219 E N 5.466 125.756 120.200 0.151 0.000 2.336 219 E HA 0.666 5.016 4.350 0.000 0.000 0.267 219 E C -3.000 173.658 176.600 0.097 0.000 0.906 219 E CA -2.540 53.938 56.400 0.130 0.000 0.781 219 E CB 1.992 31.755 29.700 0.104 0.000 1.261 219 E HN 0.333 nan 8.360 nan 0.000 0.436 220 P HA -0.002 nan 4.420 nan 0.000 0.264 220 P C -0.606 176.725 177.300 0.051 0.000 1.193 220 P CA 0.035 63.171 63.100 0.059 0.000 0.763 220 P CB 0.560 32.290 31.700 0.051 0.000 0.810 221 K N 1.947 122.374 120.400 0.044 0.000 2.276 221 K HA 0.036 4.356 4.320 0.000 0.000 0.259 221 K C 1.672 178.290 176.600 0.031 0.000 1.001 221 K CA 0.304 56.614 56.287 0.038 0.000 0.927 221 K CB 0.289 32.808 32.500 0.031 0.000 0.969 221 K HN 0.479 nan 8.250 nan 0.000 0.490 222 S N 1.913 117.630 115.700 0.028 0.000 2.472 222 S HA -0.337 4.133 4.470 0.000 0.000 0.292 222 S C 0.713 175.325 174.600 0.020 0.000 1.175 222 S CA 1.520 59.734 58.200 0.023 0.000 1.249 222 S CB -0.852 62.359 63.200 0.019 0.000 1.208 222 S HN 0.859 nan 8.310 nan 0.000 0.442 223 C N 0.000 119.311 119.300 0.018 0.000 2.653 223 C HA 0.000 4.460 4.460 0.000 0.000 0.325 223 C CA 0.000 59.027 59.018 0.015 0.000 1.963 223 C CB 0.000 27.748 27.740 0.014 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568