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 1k0n_1_B DATA FIRST_RESID 6 DATA SEQUENCE PQVELFVKAG SDGAKIGNCP FSQRLFMVLW LKGVTFNVTT VDTKRRTETV DATA SEQUENCE QKLCPGGELP FLLYGTEVHT DTNKIEEFLE AVLCPPRYPK LAALNPESNT DATA SEQUENCE AGLDIFAKFS AYIKNSNPAL NDNLEKGLLK ALKVLDNYLT SPXXXXXXXX DATA SEQUENCE XXXXXXXXXR KFLDGNELTL ADCNLLPKLH IVQVVCKKYR GFTIPEAFRG DATA SEQUENCE VHRYLSNAYA REEFASTCPD DEEIELAYEQ VAKALK 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.209 177.300 -0.151 0.000 1.155 6 P CA 0.000 62.988 63.100 -0.186 0.000 0.800 6 P CB 0.000 31.445 31.700 -0.424 0.000 0.726 7 Q N 1.457 121.205 119.800 -0.086 0.000 2.263 7 Q HA 0.370 4.721 4.340 0.017 0.000 0.289 7 Q C -1.105 174.891 176.000 -0.006 0.000 1.061 7 Q CA 0.210 55.995 55.803 -0.029 0.000 0.927 7 Q CB 0.429 29.170 28.738 0.006 0.000 1.154 7 Q HN 0.298 nan 8.270 nan 0.000 0.378 8 V N 5.012 124.944 119.914 0.031 0.000 2.409 8 V HA 0.335 4.466 4.120 0.017 0.000 0.290 8 V C -0.761 175.375 176.094 0.071 0.000 1.017 8 V CA -0.591 61.763 62.300 0.090 0.000 0.841 8 V CB 1.525 33.426 31.823 0.130 0.000 1.003 8 V HN 0.846 nan 8.190 nan 0.000 0.426 9 E N 3.589 123.830 120.200 0.068 0.000 2.216 9 E HA 0.520 4.880 4.350 0.017 0.000 0.260 9 E C -1.467 175.053 176.600 -0.133 0.000 0.880 9 E CA -0.836 55.511 56.400 -0.088 0.000 0.765 9 E CB 1.996 31.647 29.700 -0.083 0.000 1.174 9 E HN 0.598 nan 8.360 nan 0.000 0.417 10 L N 5.385 126.460 121.223 -0.247 0.000 2.276 10 L HA 0.443 4.793 4.340 0.017 0.000 0.286 10 L C -1.535 175.051 176.870 -0.475 0.000 1.061 10 L CA 0.112 54.807 54.840 -0.241 0.000 0.807 10 L CB 0.262 42.199 42.059 -0.202 0.000 1.177 10 L HN 0.435 nan 8.230 nan 0.000 0.429 11 F N 5.625 125.277 119.950 -0.497 0.000 2.404 11 F HA 0.570 5.108 4.527 0.019 0.000 0.354 11 F C 0.305 175.919 175.800 -0.309 0.000 1.122 11 F CA -0.473 57.209 58.000 -0.529 0.000 1.080 11 F CB 1.484 39.811 39.000 -1.121 0.000 1.131 11 F HN 0.423 nan 8.300 nan 0.000 0.471 12 V N 0.421 120.311 119.914 -0.040 0.000 3.126 12 V HA 0.562 4.693 4.120 0.017 0.000 0.314 12 V C -0.530 175.609 176.094 0.076 0.000 1.138 12 V CA -1.463 60.857 62.300 0.033 0.000 1.034 12 V CB 1.764 33.609 31.823 0.036 0.000 1.075 12 V HN 0.667 nan 8.190 nan 0.000 0.442 13 K N 1.424 121.884 120.400 0.100 0.000 2.350 13 K HA 0.606 4.936 4.320 0.017 0.000 0.279 13 K C 0.137 176.791 176.600 0.090 0.000 1.027 13 K CA 0.253 56.601 56.287 0.102 0.000 0.969 13 K CB 0.934 33.501 32.500 0.111 0.000 0.954 13 K HN 1.189 nan 8.250 nan 0.000 0.474 14 A N 3.243 126.111 122.820 0.081 0.000 2.322 14 A HA 0.486 4.816 4.320 0.017 0.000 0.269 14 A C 0.470 178.098 177.584 0.073 0.000 1.094 14 A CA -0.089 51.990 52.037 0.070 0.000 0.807 14 A CB 0.891 19.928 19.000 0.062 0.000 1.047 14 A HN 0.920 nan 8.150 nan 0.000 0.487 15 G N -0.425 108.418 108.800 0.071 0.000 2.504 15 G HA2 0.349 4.319 3.960 0.017 0.000 0.257 15 G HA3 0.349 4.319 3.960 0.017 0.000 0.257 15 G C 1.393 176.331 174.900 0.063 0.000 1.451 15 G CA 0.553 45.697 45.100 0.073 0.000 1.059 15 G HN 1.472 nan 8.290 nan 0.000 0.550 16 S N -0.304 115.434 115.700 0.064 0.000 2.400 16 S HA -0.196 4.285 4.470 0.017 0.000 0.232 16 S C 1.593 176.222 174.600 0.047 0.000 1.025 16 S CA 2.200 60.434 58.200 0.056 0.000 0.993 16 S CB -0.331 62.905 63.200 0.060 0.000 0.808 16 S HN 0.658 nan 8.310 nan 0.000 0.478 17 D N -0.107 120.320 120.400 0.046 0.000 2.350 17 D HA 0.209 4.860 4.640 0.017 0.000 0.213 17 D C 1.498 177.821 176.300 0.037 0.000 1.031 17 D CA 0.769 54.792 54.000 0.039 0.000 0.861 17 D CB -0.603 40.219 40.800 0.036 0.000 0.926 17 D HN 0.688 nan 8.370 nan 0.000 0.520 18 G N -0.165 108.661 108.800 0.042 0.000 2.176 18 G HA2 -0.220 3.750 3.960 0.017 0.000 0.253 18 G HA3 -0.220 3.750 3.960 0.017 0.000 0.253 18 G C 0.883 175.808 174.900 0.040 0.000 0.979 18 G CA 0.491 45.616 45.100 0.042 0.000 0.641 18 G HN 0.897 nan 8.290 nan 0.000 0.530 19 A N -0.447 122.395 122.820 0.038 0.000 1.878 19 A HA 0.598 4.928 4.320 0.017 0.000 0.201 19 A C 1.138 178.741 177.584 0.032 0.000 1.684 19 A CA 1.373 53.428 52.037 0.031 0.000 1.113 19 A CB 0.147 19.161 19.000 0.024 0.000 1.131 19 A HN 0.961 nan 8.150 nan 0.000 0.472 20 K N 0.773 121.197 120.400 0.039 0.000 2.168 20 K HA 0.495 4.825 4.320 0.017 0.000 0.258 20 K C -0.492 176.144 176.600 0.059 0.000 1.010 20 K CA -0.447 55.868 56.287 0.046 0.000 0.929 20 K CB 0.701 33.230 32.500 0.049 0.000 0.998 20 K HN 0.255 nan 8.250 nan 0.000 0.479 21 I N 2.058 122.670 120.570 0.071 0.000 2.683 21 I HA -0.014 4.166 4.170 0.017 0.000 0.286 21 I C 0.983 177.158 176.117 0.097 0.000 1.175 21 I CA 0.156 61.512 61.300 0.092 0.000 1.429 21 I CB 0.296 38.373 38.000 0.128 0.000 1.371 21 I HN 0.845 nan 8.210 nan 0.000 0.569 22 G N 5.475 114.337 108.800 0.104 0.000 2.535 22 G HA2 0.089 4.060 3.960 0.017 0.000 0.303 22 G HA3 0.089 4.060 3.960 0.017 0.000 0.303 22 G C -0.274 174.706 174.900 0.134 0.000 1.237 22 G CA -0.665 44.501 45.100 0.111 0.000 0.986 22 G HN 0.752 nan 8.290 nan 0.000 0.494 23 N N -1.334 117.456 118.700 0.149 0.000 2.442 23 N HA 0.233 4.983 4.740 0.017 0.000 0.265 23 N C -1.247 174.377 175.510 0.190 0.000 1.138 23 N CA 0.047 53.207 53.050 0.184 0.000 0.956 23 N CB 0.842 39.465 38.487 0.227 0.000 1.067 23 N HN 0.454 nan 8.380 nan 0.000 0.474 24 C N 7.539 126.954 119.300 0.191 0.000 3.098 24 C HA 0.234 4.704 4.460 0.017 0.000 0.391 24 C C -1.914 173.171 174.990 0.158 0.000 1.088 24 C CA -1.012 58.133 59.018 0.211 0.000 1.294 24 C CB 0.901 28.775 27.740 0.222 0.000 1.677 24 C HN 0.641 nan 8.230 nan 0.000 0.510 25 P HA -0.066 nan 4.420 nan 0.000 0.218 25 P C 1.404 178.630 177.300 -0.123 0.000 1.149 25 P CA 1.531 64.558 63.100 -0.122 0.000 0.817 25 P CB 0.025 31.484 31.700 -0.401 0.000 0.785 26 F N 0.847 120.816 119.950 0.030 0.000 2.134 26 F HA -0.124 4.414 4.527 0.017 0.000 0.299 26 F C 2.676 178.516 175.800 0.066 0.000 1.097 26 F CA 1.473 59.497 58.000 0.040 0.000 1.264 26 F CB -1.416 37.612 39.000 0.047 0.000 1.001 26 F HN -0.099 nan 8.300 nan 0.000 0.479 27 S N -0.420 115.445 115.700 0.275 0.000 2.353 27 S HA -0.300 4.181 4.470 0.017 0.000 0.222 27 S C 2.015 176.748 174.600 0.221 0.000 1.035 27 S CA 1.519 59.845 58.200 0.211 0.000 1.025 27 S CB -0.571 62.743 63.200 0.190 0.000 0.902 27 S HN 0.445 nan 8.310 nan 0.000 0.440 28 Q N 1.163 121.073 119.800 0.184 0.000 2.084 28 Q HA -0.171 4.179 4.340 0.017 0.000 0.202 28 Q C 2.352 178.438 176.000 0.144 0.000 0.978 28 Q CA 1.339 57.238 55.803 0.159 0.000 0.844 28 Q CB -0.113 28.664 28.738 0.066 0.000 0.898 28 Q HN 0.457 nan 8.270 nan 0.000 0.426 29 R N 0.092 120.650 120.500 0.097 0.000 2.094 29 R HA -0.182 4.169 4.340 0.017 0.000 0.239 29 R C 2.222 178.582 176.300 0.099 0.000 1.137 29 R CA 1.778 57.919 56.100 0.069 0.000 0.943 29 R CB -0.379 29.936 30.300 0.026 0.000 0.850 29 R HN 0.352 nan 8.270 nan 0.000 0.433 30 L N -0.272 121.025 121.223 0.123 0.000 2.093 30 L HA -0.132 4.218 4.340 0.017 0.000 0.208 30 L C 2.495 179.431 176.870 0.111 0.000 1.085 30 L CA 1.204 56.094 54.840 0.084 0.000 0.755 30 L CB -0.527 41.570 42.059 0.064 0.000 0.904 30 L HN 0.279 nan 8.230 nan 0.000 0.435 31 F N 0.533 120.492 119.950 0.014 0.000 2.126 31 F HA -0.307 4.229 4.527 0.016 0.000 0.299 31 F C 2.566 178.454 175.800 0.147 0.000 1.096 31 F CA 1.199 59.245 58.000 0.076 0.000 1.255 31 F CB 0.098 39.191 39.000 0.154 0.000 0.997 31 F HN 0.016 nan 8.300 nan 0.000 0.479 32 M N -0.496 119.287 119.600 0.305 0.000 2.132 32 M HA -0.197 4.294 4.480 0.017 0.000 0.263 32 M C 2.004 178.399 176.300 0.160 0.000 1.065 32 M CA 1.182 56.596 55.300 0.190 0.000 1.122 32 M CB -0.510 32.122 32.600 0.053 0.000 1.365 32 M HN 0.023 nan 8.290 nan 0.000 0.411 33 V N 0.962 120.922 119.914 0.077 0.000 2.332 33 V HA -0.259 3.871 4.120 0.017 0.000 0.248 33 V C 2.251 178.332 176.094 -0.021 0.000 1.055 33 V CA 1.652 63.959 62.300 0.012 0.000 1.038 33 V CB -0.635 31.174 31.823 -0.024 0.000 0.651 33 V HN 0.468 nan 8.190 nan 0.000 0.450 34 L N -1.618 119.536 121.223 -0.115 0.000 2.201 34 L HA -0.149 4.202 4.340 0.017 0.000 0.212 34 L C 2.347 179.194 176.870 -0.039 0.000 1.105 34 L CA 1.214 55.837 54.840 -0.361 0.000 0.775 34 L CB -0.427 40.947 42.059 -1.142 0.000 0.913 34 L HN 0.493 nan 8.230 nan 0.000 0.440 35 W N 0.518 121.857 121.300 0.065 0.000 2.443 35 W HA -0.062 4.602 4.660 0.007 0.000 0.296 35 W C 2.123 178.706 176.519 0.107 0.000 1.202 35 W CA 0.938 58.421 57.345 0.229 0.000 1.312 35 W CB -0.263 29.325 29.460 0.214 0.000 1.120 35 W HN 0.063 nan 8.180 nan 0.000 0.536 36 L N 0.752 122.159 121.223 0.307 0.000 2.201 36 L HA -0.199 4.152 4.340 0.017 0.000 0.212 36 L C 2.525 179.478 176.870 0.138 0.000 1.105 36 L CA 0.940 55.874 54.840 0.157 0.000 0.775 36 L CB -0.521 41.566 42.059 0.047 0.000 0.913 36 L HN -0.278 nan 8.230 nan 0.000 0.440 37 K N -0.187 120.274 120.400 0.102 0.000 2.103 37 K HA 0.020 4.350 4.320 0.017 0.000 0.204 37 K C 1.547 178.275 176.600 0.213 0.000 1.052 37 K CA 1.108 57.434 56.287 0.066 0.000 0.945 37 K CB -0.179 32.233 32.500 -0.146 0.000 0.722 37 K HN 0.377 nan 8.250 nan 0.000 0.443 38 G N 0.728 109.661 108.800 0.222 0.000 2.176 38 G HA2 -0.229 3.742 3.960 0.017 0.000 0.232 38 G HA3 -0.229 3.742 3.960 0.017 0.000 0.232 38 G C 0.246 175.327 174.900 0.302 0.000 0.986 38 G CA 0.299 45.571 45.100 0.287 0.000 0.643 38 G HN 0.234 nan 8.290 nan 0.000 0.522 39 V N 0.975 121.008 119.914 0.198 0.000 3.319 39 V HA 0.633 4.764 4.120 0.017 0.000 0.303 39 V C 0.921 177.156 176.094 0.234 0.000 1.094 39 V CA 0.971 63.378 62.300 0.179 0.000 1.106 39 V CB 1.320 33.076 31.823 -0.112 0.000 1.099 39 V HN 0.346 nan 8.190 nan 0.000 0.476 40 T N 6.431 121.100 114.554 0.191 0.000 2.845 40 T HA 0.639 4.999 4.350 0.017 0.000 0.288 40 T C -0.671 174.160 174.700 0.218 0.000 0.980 40 T CA 0.262 62.443 62.100 0.134 0.000 1.071 40 T CB 0.274 69.171 68.868 0.048 0.000 0.941 40 T HN 0.684 nan 8.240 nan 0.000 0.487 41 F N 0.963 120.842 119.950 -0.118 0.000 2.741 41 F HA 0.667 5.203 4.527 0.015 0.000 0.313 41 F C -1.223 174.458 175.800 -0.199 0.000 1.153 41 F CA -1.348 56.567 58.000 -0.142 0.000 0.931 41 F CB 1.373 40.290 39.000 -0.139 0.000 1.335 41 F HN 0.237 nan 8.300 nan 0.000 0.460 42 N N 0.345 118.960 118.700 -0.141 0.000 2.328 42 N HA 0.716 5.466 4.740 0.017 0.000 0.299 42 N C -1.834 173.512 175.510 -0.274 0.000 1.179 42 N CA -0.564 52.309 53.050 -0.295 0.000 0.793 42 N CB 2.756 41.109 38.487 -0.224 0.000 1.366 42 N HN 0.526 nan 8.380 nan 0.000 0.493 43 V N 0.985 120.673 119.914 -0.377 0.000 2.531 43 V HA 0.446 4.577 4.120 0.017 0.000 0.301 43 V C -0.355 175.507 176.094 -0.386 0.000 1.034 43 V CA -0.448 61.602 62.300 -0.417 0.000 0.865 43 V CB 1.815 33.315 31.823 -0.538 0.000 0.995 43 V HN 0.613 nan 8.190 nan 0.000 0.424 44 T N 3.045 117.293 114.554 -0.510 0.000 2.812 44 T HA 0.514 4.874 4.350 0.017 0.000 0.282 44 T C 0.076 174.620 174.700 -0.259 0.000 0.990 44 T CA -0.458 61.380 62.100 -0.436 0.000 0.960 44 T CB 1.528 69.969 68.868 -0.713 0.000 0.948 44 T HN 0.871 nan 8.240 nan 0.000 0.438 45 T N -0.016 114.478 114.554 -0.100 0.000 2.909 45 T HA 0.686 5.046 4.350 0.017 0.000 0.286 45 T C -0.048 174.691 174.700 0.065 0.000 1.002 45 T CA -0.792 61.305 62.100 -0.006 0.000 1.074 45 T CB 1.428 70.304 68.868 0.014 0.000 0.984 45 T HN 0.487 nan 8.240 nan 0.000 0.495 46 V N 1.645 121.622 119.914 0.105 0.000 2.588 46 V HA 0.484 4.615 4.120 0.017 0.000 0.304 46 V C -1.081 175.072 176.094 0.099 0.000 1.042 46 V CA -0.908 61.471 62.300 0.133 0.000 0.877 46 V CB 1.707 33.652 31.823 0.203 0.000 0.996 46 V HN 1.048 nan 8.190 nan 0.000 0.425 47 D N 4.445 124.895 120.400 0.082 0.000 2.336 47 D HA 0.186 4.836 4.640 0.017 0.000 0.249 47 D C 1.537 177.876 176.300 0.065 0.000 1.213 47 D CA 0.591 54.631 54.000 0.066 0.000 0.870 47 D CB 1.855 42.687 40.800 0.054 0.000 1.076 47 D HN 0.885 nan 8.370 nan 0.000 0.483 48 T N 1.723 116.315 114.554 0.063 0.000 2.822 48 T HA -0.225 4.136 4.350 0.017 0.000 0.270 48 T C 1.339 176.063 174.700 0.040 0.000 1.064 48 T CA 1.160 63.293 62.100 0.055 0.000 1.131 48 T CB -0.063 68.835 68.868 0.050 0.000 0.858 48 T HN 0.419 nan 8.240 nan 0.000 0.483 49 K N 0.180 120.602 120.400 0.037 0.000 2.393 49 K HA 0.194 4.524 4.320 0.017 0.000 0.193 49 K C 0.624 177.240 176.600 0.027 0.000 1.026 49 K CA 0.085 56.388 56.287 0.028 0.000 1.064 49 K CB 0.474 32.989 32.500 0.025 0.000 0.833 49 K HN 0.067 nan 8.250 nan 0.000 0.521 50 R N 1.583 122.104 120.500 0.035 0.000 2.638 50 R HA 0.198 4.549 4.340 0.017 0.000 0.261 50 R C -0.814 175.513 176.300 0.044 0.000 1.515 50 R CA -0.204 55.917 56.100 0.034 0.000 1.623 50 R CB 0.393 30.713 30.300 0.033 0.000 1.347 50 R HN 0.082 nan 8.270 nan 0.000 0.705 51 R N 0.594 121.120 120.500 0.044 0.000 2.641 51 R HA 0.133 4.484 4.340 0.017 0.000 0.269 51 R C 0.685 177.015 176.300 0.050 0.000 1.074 51 R CA 0.104 56.238 56.100 0.057 0.000 1.133 51 R CB 0.443 30.773 30.300 0.049 0.000 1.029 51 R HN 0.183 nan 8.270 nan 0.000 0.488 52 T N -1.510 113.085 114.554 0.068 0.000 2.913 52 T HA 0.009 4.370 4.350 0.017 0.000 0.297 52 T C 1.207 175.928 174.700 0.036 0.000 1.029 52 T CA -0.825 61.311 62.100 0.059 0.000 1.104 52 T CB 1.396 70.316 68.868 0.088 0.000 0.964 52 T HN 0.526 nan 8.240 nan 0.000 0.532 53 E N 1.655 121.870 120.200 0.025 0.000 2.130 53 E HA -0.149 4.211 4.350 0.017 0.000 0.196 53 E C 1.975 178.577 176.600 0.003 0.000 0.998 53 E CA 1.706 58.111 56.400 0.008 0.000 0.806 53 E CB -0.711 28.994 29.700 0.008 0.000 0.738 53 E HN 0.873 nan 8.360 nan 0.000 0.459 54 T N 0.204 114.771 114.554 0.022 0.000 2.708 54 T HA -0.096 4.264 4.350 0.017 0.000 0.266 54 T C 2.008 176.702 174.700 -0.010 0.000 1.037 54 T CA 1.351 63.464 62.100 0.023 0.000 1.146 54 T CB -0.171 68.738 68.868 0.067 0.000 0.865 54 T HN 0.013 nan 8.240 nan 0.000 0.435 55 V N 1.406 121.323 119.914 0.005 0.000 2.548 55 V HA -0.125 4.005 4.120 0.017 0.000 0.249 55 V C 2.485 178.511 176.094 -0.113 0.000 1.055 55 V CA 1.448 63.715 62.300 -0.055 0.000 1.065 55 V CB -0.609 31.247 31.823 0.055 0.000 0.681 55 V HN 0.502 nan 8.190 nan 0.000 0.462 56 Q N -0.434 119.327 119.800 -0.065 0.000 2.291 56 Q HA -0.166 4.184 4.340 0.017 0.000 0.205 56 Q C 2.194 178.128 176.000 -0.110 0.000 0.970 56 Q CA 1.174 56.928 55.803 -0.082 0.000 0.876 56 Q CB -0.065 28.647 28.738 -0.044 0.000 0.935 56 Q HN 0.592 nan 8.270 nan 0.000 0.455 57 K N 0.089 120.428 120.400 -0.102 0.000 2.128 57 K HA 0.032 4.363 4.320 0.017 0.000 0.202 57 K C 1.963 178.471 176.600 -0.154 0.000 1.050 57 K CA 0.481 56.706 56.287 -0.103 0.000 0.966 57 K CB 0.145 32.606 32.500 -0.066 0.000 0.759 57 K HN 0.134 nan 8.250 nan 0.000 0.454 58 L N 0.055 121.162 121.223 -0.193 0.000 2.093 58 L HA -0.118 4.233 4.340 0.017 0.000 0.208 58 L C 1.351 177.939 176.870 -0.470 0.000 1.085 58 L CA 0.484 55.161 54.840 -0.272 0.000 0.755 58 L CB 0.114 42.014 42.059 -0.264 0.000 0.904 58 L HN 0.222 nan 8.230 nan 0.000 0.435 59 C N 0.991 119.957 119.300 -0.556 0.000 3.328 59 C HA 0.345 4.815 4.460 0.017 0.000 0.230 59 C C -1.022 173.755 174.990 -0.355 0.000 1.232 59 C CA -1.525 57.099 59.018 -0.657 0.000 1.431 59 C CB 0.057 27.038 27.740 -1.264 0.000 1.818 59 C HN 0.110 nan 8.230 nan 0.000 0.484 60 P HA -0.012 nan 4.420 nan 0.000 0.218 60 P C 1.463 178.683 177.300 -0.133 0.000 1.149 60 P CA 1.851 64.856 63.100 -0.159 0.000 0.817 60 P CB 0.109 31.731 31.700 -0.130 0.000 0.785 61 G N -0.881 107.830 108.800 -0.148 0.000 2.551 61 G HA2 0.195 4.165 3.960 0.017 0.000 0.216 61 G HA3 0.195 4.165 3.960 0.017 0.000 0.216 61 G C 1.159 176.002 174.900 -0.094 0.000 1.137 61 G CA 0.655 45.690 45.100 -0.109 0.000 0.798 61 G HN 0.471 nan 8.290 nan 0.000 0.536 62 G N -0.295 108.433 108.800 -0.120 0.000 2.134 62 G HA2 -0.197 3.774 3.960 0.017 0.000 0.209 62 G HA3 -0.197 3.774 3.960 0.017 0.000 0.209 62 G C -0.105 174.779 174.900 -0.027 0.000 0.993 62 G CA 0.050 45.112 45.100 -0.063 0.000 0.669 62 G HN 0.476 nan 8.290 nan 0.000 0.519 63 E N -0.554 119.611 120.200 -0.058 0.000 2.415 63 E HA 0.600 4.960 4.350 0.017 0.000 0.263 63 E C 0.079 176.764 176.600 0.140 0.000 0.995 63 E CA 0.093 56.493 56.400 0.000 0.000 0.915 63 E CB 1.288 30.970 29.700 -0.029 0.000 0.951 63 E HN 0.452 nan 8.360 nan 0.000 0.449 64 L N 4.782 126.083 121.223 0.130 0.000 2.526 64 L HA 0.462 4.813 4.340 0.017 0.000 0.263 64 L C -2.526 174.400 176.870 0.093 0.000 0.943 64 L CA -1.691 53.266 54.840 0.195 0.000 0.859 64 L CB 1.852 44.019 42.059 0.179 0.000 1.313 64 L HN 0.452 nan 8.230 nan 0.000 0.406 65 P HA 0.421 nan 4.420 nan 0.000 0.274 65 P C -1.395 176.025 177.300 0.201 0.000 1.256 65 P CA -0.095 63.078 63.100 0.121 0.000 0.795 65 P CB 0.824 32.581 31.700 0.096 0.000 1.038 66 F N -0.941 119.075 119.950 0.110 0.000 2.626 66 F HA 0.704 5.242 4.527 0.019 0.000 0.311 66 F C -1.778 174.116 175.800 0.157 0.000 1.088 66 F CA -1.536 56.514 58.000 0.083 0.000 0.949 66 F CB 1.133 40.138 39.000 0.008 0.000 1.322 66 F HN 0.192 nan 8.300 nan 0.000 0.461 67 L N 3.164 124.573 121.223 0.311 0.000 2.365 67 L HA 0.756 5.107 4.340 0.017 0.000 0.273 67 L C -1.748 175.330 176.870 0.346 0.000 1.000 67 L CA -0.974 54.002 54.840 0.226 0.000 0.819 67 L CB 1.810 43.938 42.059 0.116 0.000 1.284 67 L HN 0.873 nan 8.230 nan 0.000 0.418 68 L N 4.902 126.323 121.223 0.330 0.000 2.305 68 L HA 0.458 4.809 4.340 0.017 0.000 0.284 68 L C -1.770 175.294 176.870 0.323 0.000 1.013 68 L CA -0.076 54.962 54.840 0.330 0.000 0.819 68 L CB 1.218 43.477 42.059 0.334 0.000 1.227 68 L HN 0.629 nan 8.230 nan 0.000 0.417 69 Y N 6.219 126.634 120.300 0.192 0.000 2.555 69 Y HA 0.597 5.156 4.550 0.016 0.000 0.326 69 Y C 0.794 176.790 175.900 0.160 0.000 0.984 69 Y CA 0.299 58.508 58.100 0.181 0.000 1.298 69 Y CB 0.899 39.508 38.460 0.248 0.000 1.094 69 Y HN 0.946 nan 8.280 nan 0.000 0.500 70 G N 3.005 111.776 108.800 -0.049 0.000 2.950 70 G HA2 -0.363 3.607 3.960 0.017 0.000 0.299 70 G HA3 -0.363 3.607 3.960 0.017 0.000 0.299 70 G C 0.840 175.769 174.900 0.049 0.000 1.310 70 G CA 0.767 45.848 45.100 -0.032 0.000 0.994 70 G HN 0.512 nan 8.290 nan 0.000 0.575 71 T N 1.803 116.397 114.554 0.068 0.000 3.004 71 T HA 0.347 4.707 4.350 0.017 0.000 0.266 71 T C 0.444 175.177 174.700 0.056 0.000 0.986 71 T CA 0.713 62.847 62.100 0.056 0.000 0.902 71 T CB 0.560 69.448 68.868 0.032 0.000 1.118 71 T HN 0.547 nan 8.240 nan 0.000 0.522 72 E N 1.579 121.833 120.200 0.090 0.000 2.174 72 E HA 0.454 4.814 4.350 0.017 0.000 0.282 72 E C -1.004 175.626 176.600 0.051 0.000 0.992 72 E CA -0.390 56.025 56.400 0.025 0.000 0.803 72 E CB 1.969 31.671 29.700 0.004 0.000 1.090 72 E HN -0.002 nan 8.360 nan 0.000 0.396 73 V N 4.553 124.436 119.914 -0.052 0.000 2.439 73 V HA 0.159 4.290 4.120 0.017 0.000 0.282 73 V C -0.142 175.877 176.094 -0.126 0.000 1.039 73 V CA -0.526 61.785 62.300 0.019 0.000 0.913 73 V CB 0.861 32.655 31.823 -0.048 0.000 0.983 73 V HN 0.665 nan 8.190 nan 0.000 0.460 74 H N 2.690 121.740 119.070 -0.033 0.000 2.469 74 H HA 0.586 5.153 4.556 0.019 0.000 0.342 74 H C -0.051 175.277 175.328 -0.001 0.000 1.115 74 H CA -0.453 55.535 56.048 -0.100 0.000 1.204 74 H CB 2.324 31.944 29.762 -0.237 0.000 1.492 74 H HN 0.741 nan 8.280 nan 0.000 0.499 75 T N -0.661 113.935 114.554 0.071 0.000 2.910 75 T HA 0.373 4.733 4.350 0.017 0.000 0.287 75 T C -0.380 174.344 174.700 0.040 0.000 1.050 75 T CA -0.996 61.143 62.100 0.065 0.000 1.011 75 T CB 2.315 71.183 68.868 0.001 0.000 1.195 75 T HN 0.773 nan 8.240 nan 0.000 0.540 76 D N -0.599 119.813 120.400 0.020 0.000 5.896 76 D HA -0.132 4.518 4.640 0.017 0.000 0.234 76 D C 0.823 177.141 176.300 0.030 0.000 1.700 76 D CA 0.798 54.797 54.000 -0.003 0.000 1.455 76 D CB -0.663 40.136 40.800 -0.002 0.000 0.624 76 D HN 0.678 nan 8.370 nan 0.000 0.340 77 T N 2.995 117.564 114.554 0.025 0.000 2.665 77 T HA -0.206 4.155 4.350 0.017 0.000 0.268 77 T C 1.576 176.341 174.700 0.110 0.000 1.035 77 T CA 1.788 63.952 62.100 0.107 0.000 1.151 77 T CB -0.370 68.647 68.868 0.247 0.000 0.862 77 T HN 0.559 nan 8.240 nan 0.000 0.438 78 N N 0.456 119.219 118.700 0.104 0.000 2.069 78 N HA -0.108 4.642 4.740 0.017 0.000 0.191 78 N C 2.018 177.570 175.510 0.069 0.000 1.031 78 N CA 1.103 54.205 53.050 0.087 0.000 0.852 78 N CB -0.093 38.441 38.487 0.079 0.000 1.018 78 N HN 0.372 nan 8.380 nan 0.000 0.423 79 K N 0.695 121.132 120.400 0.063 0.000 2.057 79 K HA -0.074 4.257 4.320 0.017 0.000 0.207 79 K C 1.956 178.608 176.600 0.087 0.000 1.049 79 K CA 0.936 57.265 56.287 0.070 0.000 0.931 79 K CB -0.094 32.440 32.500 0.057 0.000 0.714 79 K HN 0.199 nan 8.250 nan 0.000 0.440 80 I N 0.908 121.518 120.570 0.067 0.000 2.226 80 I HA -0.295 3.886 4.170 0.017 0.000 0.245 80 I C 2.567 178.726 176.117 0.070 0.000 1.100 80 I CA 1.321 62.648 61.300 0.045 0.000 1.374 80 I CB -0.225 37.799 38.000 0.039 0.000 1.057 80 I HN 0.281 nan 8.210 nan 0.000 0.413 81 E N 1.209 121.443 120.200 0.056 0.000 2.051 81 E HA -0.257 4.103 4.350 0.017 0.000 0.192 81 E C 2.029 178.641 176.600 0.019 0.000 0.991 81 E CA 1.518 57.935 56.400 0.030 0.000 0.799 81 E CB 0.044 29.765 29.700 0.035 0.000 0.748 81 E HN 0.502 nan 8.360 nan 0.000 0.449 82 E N -0.122 120.104 120.200 0.045 0.000 2.077 82 E HA -0.201 4.159 4.350 0.017 0.000 0.193 82 E C 1.892 178.508 176.600 0.027 0.000 0.989 82 E CA 1.134 57.554 56.400 0.034 0.000 0.800 82 E CB -0.307 29.425 29.700 0.053 0.000 0.746 82 E HN 0.299 nan 8.360 nan 0.000 0.452 83 F N 1.859 121.750 119.950 -0.099 0.000 2.031 83 F HA -0.201 4.337 4.527 0.019 0.000 0.295 83 F C 1.973 177.640 175.800 -0.223 0.000 1.133 83 F CA 1.463 59.364 58.000 -0.164 0.000 1.188 83 F CB -0.378 38.474 39.000 -0.247 0.000 0.974 83 F HN -0.113 nan 8.300 nan 0.000 0.473 84 L N 0.167 121.242 121.223 -0.247 0.000 2.051 84 L HA -0.261 4.090 4.340 0.017 0.000 0.214 84 L C 2.441 179.117 176.870 -0.322 0.000 1.076 84 L CA 2.035 56.653 54.840 -0.372 0.000 0.758 84 L CB -0.943 41.005 42.059 -0.185 0.000 0.890 84 L HN 0.257 nan 8.230 nan 0.000 0.433 85 E N 0.201 120.286 120.200 -0.192 0.000 2.268 85 E HA -0.156 4.205 4.350 0.017 0.000 0.195 85 E C 1.935 178.447 176.600 -0.146 0.000 0.995 85 E CA 1.241 57.561 56.400 -0.132 0.000 0.836 85 E CB 0.077 29.736 29.700 -0.069 0.000 0.763 85 E HN 0.410 nan 8.360 nan 0.000 0.491 86 A N -0.076 122.617 122.820 -0.212 0.000 1.911 86 A HA 0.032 4.363 4.320 0.017 0.000 0.212 86 A C 2.213 179.650 177.584 -0.244 0.000 1.189 86 A CA 1.013 52.937 52.037 -0.187 0.000 0.639 86 A CB -0.372 18.538 19.000 -0.150 0.000 0.839 86 A HN 0.323 nan 8.150 nan 0.000 0.449 87 V N -2.833 116.804 119.914 -0.462 0.000 3.406 87 V HA 0.336 4.466 4.120 0.017 0.000 0.263 87 V C 0.542 176.503 176.094 -0.222 0.000 1.172 87 V CA 0.483 62.530 62.300 -0.422 0.000 1.140 87 V CB -0.589 30.743 31.823 -0.818 0.000 0.784 87 V HN 0.285 nan 8.190 nan 0.000 0.467 88 L N 2.977 124.065 121.223 -0.225 0.000 2.435 88 L HA 0.503 4.854 4.340 0.017 0.000 0.253 88 L C -0.165 176.763 176.870 0.098 0.000 1.087 88 L CA -0.415 54.375 54.840 -0.084 0.000 0.950 88 L CB 0.634 42.407 42.059 -0.476 0.000 1.304 88 L HN 0.495 nan 8.230 nan 0.000 0.453 89 C N -0.405 118.995 119.300 0.167 0.000 2.668 89 C HA 0.826 5.297 4.460 0.017 0.000 0.355 89 C C -2.365 172.689 174.990 0.107 0.000 1.277 89 C CA -2.490 56.591 59.018 0.105 0.000 1.787 89 C CB 1.583 29.343 27.740 0.034 0.000 2.233 89 C HN 0.296 nan 8.230 nan 0.000 0.495 90 P HA 0.163 nan 4.420 nan 0.000 0.271 90 P C -1.657 175.633 177.300 -0.017 0.000 1.238 90 P CA -0.468 62.636 63.100 0.007 0.000 0.794 90 P CB 0.007 31.713 31.700 0.009 0.000 0.959 91 P HA 0.034 nan 4.420 nan 0.000 0.241 91 P C 1.059 178.293 177.300 -0.110 0.000 1.191 91 P CA 0.816 63.885 63.100 -0.053 0.000 0.771 91 P CB 0.329 32.002 31.700 -0.046 0.000 0.929 92 R N -0.109 120.265 120.500 -0.210 0.000 2.070 92 R HA -0.065 4.285 4.340 0.017 0.000 0.232 92 R C 0.523 176.521 176.300 -0.502 0.000 1.138 92 R CA 1.342 57.153 56.100 -0.480 0.000 0.936 92 R CB -0.765 29.026 30.300 -0.849 0.000 0.839 92 R HN 0.336 nan 8.270 nan 0.000 0.429 93 Y N 0.455 120.762 120.300 0.011 0.000 2.429 93 Y HA 0.388 4.948 4.550 0.017 0.000 0.342 93 Y C -2.074 173.829 175.900 0.005 0.000 1.004 93 Y CA -3.570 54.537 58.100 0.013 0.000 1.075 93 Y CB 1.093 39.556 38.460 0.005 0.000 1.214 93 Y HN 0.039 nan 8.280 nan 0.000 0.455 94 P HA 0.064 nan 4.420 nan 0.000 0.275 94 P C -0.721 176.620 177.300 0.069 0.000 1.228 94 P CA -0.582 62.570 63.100 0.088 0.000 0.786 94 P CB 1.333 33.078 31.700 0.075 0.000 0.927 95 K N 2.985 123.411 120.400 0.044 0.000 2.350 95 K HA 0.125 4.455 4.320 0.017 0.000 0.279 95 K C 0.427 177.038 176.600 0.020 0.000 1.027 95 K CA -0.070 56.232 56.287 0.025 0.000 0.969 95 K CB 0.151 32.662 32.500 0.018 0.000 0.954 95 K HN 0.467 nan 8.250 nan 0.000 0.474 96 L N 3.016 124.243 121.223 0.008 0.000 2.672 96 L HA 0.227 4.577 4.340 0.017 0.000 0.236 96 L C 0.718 177.588 176.870 0.001 0.000 1.092 96 L CA -0.330 54.511 54.840 0.002 0.000 0.887 96 L CB 0.333 42.388 42.059 -0.007 0.000 1.168 96 L HN 0.666 nan 8.230 nan 0.000 0.502 97 A N 1.485 124.305 122.820 0.000 0.000 2.587 97 A HA 0.379 4.709 4.320 0.017 0.000 0.235 97 A C 0.743 178.333 177.584 0.010 0.000 1.044 97 A CA 0.374 52.413 52.037 0.002 0.000 0.754 97 A CB 0.002 19.003 19.000 0.002 0.000 0.968 97 A HN 0.282 nan 8.150 nan 0.000 0.509 98 A N 1.738 124.565 122.820 0.012 0.000 2.386 98 A HA 0.477 4.808 4.320 0.017 0.000 0.248 98 A C 0.947 178.544 177.584 0.022 0.000 1.082 98 A CA -0.214 51.837 52.037 0.022 0.000 0.789 98 A CB 0.024 19.040 19.000 0.027 0.000 1.025 98 A HN 0.967 nan 8.150 nan 0.000 0.490 99 L N 0.548 121.788 121.223 0.028 0.000 2.567 99 L HA 0.121 4.471 4.340 0.017 0.000 0.225 99 L C 0.046 176.933 176.870 0.029 0.000 1.119 99 L CA 0.225 55.079 54.840 0.025 0.000 0.871 99 L CB -0.402 41.670 42.059 0.022 0.000 1.036 99 L HN 0.572 nan 8.230 nan 0.000 0.459 100 N N 0.357 119.082 118.700 0.042 0.000 2.442 100 N HA 0.226 4.976 4.740 0.017 0.000 0.274 100 N C -2.054 173.478 175.510 0.038 0.000 1.002 100 N CA -1.256 51.826 53.050 0.053 0.000 0.910 100 N CB 2.111 40.656 38.487 0.098 0.000 1.244 100 N HN -0.277 nan 8.380 nan 0.000 0.492 101 P HA -0.161 nan 4.420 nan 0.000 0.217 101 P C 0.679 177.956 177.300 -0.039 0.000 1.148 101 P CA 1.451 64.547 63.100 -0.007 0.000 0.834 101 P CB 0.526 32.223 31.700 -0.005 0.000 0.783 102 E N -0.824 119.354 120.200 -0.036 0.000 2.153 102 E HA -0.141 4.219 4.350 0.017 0.000 0.194 102 E C 2.121 178.528 176.600 -0.322 0.000 0.988 102 E CA 1.389 57.694 56.400 -0.159 0.000 0.811 102 E CB -1.129 28.534 29.700 -0.061 0.000 0.746 102 E HN 0.217 nan 8.360 nan 0.000 0.466 103 S N 0.456 116.103 115.700 -0.089 0.000 2.402 103 S HA -0.110 4.370 4.470 0.017 0.000 0.229 103 S C 1.489 176.037 174.600 -0.086 0.000 1.021 103 S CA 0.963 59.145 58.200 -0.030 0.000 0.974 103 S CB -0.169 63.102 63.200 0.120 0.000 0.800 103 S HN 0.179 nan 8.310 nan 0.000 0.484 104 N N 0.665 119.321 118.700 -0.074 0.000 2.467 104 N HA 0.040 4.790 4.740 0.017 0.000 0.184 104 N C 1.144 176.607 175.510 -0.078 0.000 1.106 104 N CA 1.378 54.394 53.050 -0.056 0.000 0.892 104 N CB 0.136 38.605 38.487 -0.030 0.000 0.969 104 N HN 0.767 nan 8.380 nan 0.000 0.454 105 T N -3.290 111.185 114.554 -0.132 0.000 2.975 105 T HA 0.381 4.742 4.350 0.017 0.000 0.261 105 T C 0.792 175.388 174.700 -0.174 0.000 0.984 105 T CA -0.375 61.650 62.100 -0.124 0.000 0.911 105 T CB 0.339 69.143 68.868 -0.108 0.000 1.127 105 T HN 0.096 nan 8.240 nan 0.000 0.514 106 A N 1.340 123.983 122.820 -0.294 0.000 2.548 106 A HA 0.514 4.845 4.320 0.017 0.000 0.247 106 A C 1.743 179.227 177.584 -0.167 0.000 1.067 106 A CA 0.413 52.240 52.037 -0.351 0.000 0.757 106 A CB -1.147 17.453 19.000 -0.667 0.000 0.996 106 A HN 1.470 nan 8.150 nan 0.000 0.504 107 G N 1.550 110.281 108.800 -0.115 0.000 2.168 107 G HA2 -0.268 3.702 3.960 0.017 0.000 0.257 107 G HA3 -0.268 3.702 3.960 0.017 0.000 0.257 107 G C 0.682 175.578 174.900 -0.008 0.000 0.997 107 G CA 0.598 45.671 45.100 -0.044 0.000 0.708 107 G HN 0.787 nan 8.290 nan 0.000 0.520 108 L N 0.582 121.792 121.223 -0.022 0.000 2.291 108 L HA 0.020 4.370 4.340 0.017 0.000 0.214 108 L C 2.539 179.440 176.870 0.052 0.000 1.120 108 L CA 1.577 56.422 54.840 0.009 0.000 0.799 108 L CB -0.270 41.784 42.059 -0.007 0.000 0.925 108 L HN 0.489 nan 8.230 nan 0.000 0.446 109 D N -0.211 120.214 120.400 0.041 0.000 2.355 109 D HA -0.118 4.533 4.640 0.017 0.000 0.218 109 D C 1.956 178.315 176.300 0.099 0.000 1.004 109 D CA 0.471 54.510 54.000 0.064 0.000 0.880 109 D CB -0.178 40.642 40.800 0.034 0.000 0.911 109 D HN 0.330 nan 8.370 nan 0.000 0.528 110 I N -0.305 120.331 120.570 0.109 0.000 2.226 110 I HA -0.227 3.953 4.170 0.017 0.000 0.245 110 I C 2.175 178.429 176.117 0.227 0.000 1.100 110 I CA 0.874 62.254 61.300 0.133 0.000 1.374 110 I CB -0.330 37.737 38.000 0.113 0.000 1.057 110 I HN -0.122 nan 8.210 nan 0.000 0.413 111 F N 1.687 121.699 119.950 0.103 0.000 2.102 111 F HA -0.236 4.302 4.527 0.018 0.000 0.298 111 F C 2.548 178.494 175.800 0.244 0.000 1.105 111 F CA 1.418 59.535 58.000 0.194 0.000 1.239 111 F CB -0.534 38.544 39.000 0.130 0.000 0.991 111 F HN 0.005 nan 8.300 nan 0.000 0.474 112 A N 0.272 123.233 122.820 0.235 0.000 1.883 112 A HA -0.216 4.114 4.320 0.017 0.000 0.217 112 A C 2.293 179.896 177.584 0.033 0.000 1.186 112 A CA 1.831 53.932 52.037 0.106 0.000 0.624 112 A CB -0.604 18.462 19.000 0.111 0.000 0.822 112 A HN 0.276 nan 8.150 nan 0.000 0.444 113 K N -0.855 119.583 120.400 0.063 0.000 2.097 113 K HA -0.142 4.188 4.320 0.017 0.000 0.206 113 K C 1.745 178.362 176.600 0.029 0.000 1.049 113 K CA 1.506 57.814 56.287 0.035 0.000 0.933 113 K CB -0.776 31.746 32.500 0.036 0.000 0.717 113 K HN 0.648 nan 8.250 nan 0.000 0.442 114 F N 2.282 122.179 119.950 -0.088 0.000 2.171 114 F HA -0.150 4.388 4.527 0.019 0.000 0.300 114 F C 2.043 177.786 175.800 -0.095 0.000 1.090 114 F CA 1.299 59.237 58.000 -0.104 0.000 1.293 114 F CB -0.336 38.553 39.000 -0.184 0.000 1.013 114 F HN -0.123 nan 8.300 nan 0.000 0.486 115 S N 0.859 116.201 115.700 -0.596 0.000 2.368 115 S HA -0.115 4.365 4.470 0.017 0.000 0.225 115 S C 2.369 176.730 174.600 -0.398 0.000 1.030 115 S CA 1.121 58.921 58.200 -0.667 0.000 0.999 115 S CB -0.918 62.076 63.200 -0.344 0.000 0.844 115 S HN 0.584 nan 8.310 nan 0.000 0.459 116 A N 0.619 123.314 122.820 -0.209 0.000 1.898 116 A HA -0.102 4.229 4.320 0.017 0.000 0.216 116 A C 1.979 179.493 177.584 -0.116 0.000 1.181 116 A CA 1.570 53.533 52.037 -0.124 0.000 0.620 116 A CB -0.964 18.005 19.000 -0.051 0.000 0.819 116 A HN 0.599 nan 8.150 nan 0.000 0.442 117 Y N -0.331 119.829 120.300 -0.232 0.000 2.181 117 Y HA -0.129 4.431 4.550 0.017 0.000 0.288 117 Y C 1.850 177.607 175.900 -0.238 0.000 1.146 117 Y CA 1.806 59.781 58.100 -0.208 0.000 1.164 117 Y CB -0.225 38.111 38.460 -0.206 0.000 0.982 117 Y HN 0.230 nan 8.280 nan 0.000 0.515 118 I N 0.278 120.547 120.570 -0.502 0.000 2.876 118 I HA -0.094 4.087 4.170 0.017 0.000 0.264 118 I C 1.730 177.611 176.117 -0.394 0.000 1.204 118 I CA 1.043 62.004 61.300 -0.564 0.000 1.485 118 I CB -0.224 37.417 38.000 -0.598 0.000 1.103 118 I HN 0.100 nan 8.210 nan 0.000 0.446 119 K N -0.064 120.144 120.400 -0.321 0.000 2.400 119 K HA 0.013 4.344 4.320 0.017 0.000 0.194 119 K C 0.680 177.172 176.600 -0.181 0.000 1.033 119 K CA -0.003 56.151 56.287 -0.222 0.000 1.021 119 K CB -0.301 32.091 32.500 -0.181 0.000 0.808 119 K HN 0.237 nan 8.250 nan 0.000 0.505 120 N N 0.664 119.246 118.700 -0.196 0.000 2.520 120 N HA -0.033 4.717 4.740 0.017 0.000 0.273 120 N C 0.491 175.915 175.510 -0.145 0.000 1.155 120 N CA -0.094 52.868 53.050 -0.146 0.000 0.967 120 N CB 1.024 39.438 38.487 -0.123 0.000 1.092 120 N HN -0.011 nan 8.380 nan 0.000 0.457 121 S N 1.403 117.045 115.700 -0.097 0.000 2.559 121 S HA 0.113 4.593 4.470 0.017 0.000 0.226 121 S C 0.170 174.738 174.600 -0.054 0.000 1.000 121 S CA -0.556 57.597 58.200 -0.078 0.000 0.948 121 S CB -0.463 62.701 63.200 -0.060 0.000 0.870 121 S HN 0.677 nan 8.310 nan 0.000 0.497 122 N N 2.985 121.656 118.700 -0.048 0.000 2.406 122 N HA 0.393 5.143 4.740 0.017 0.000 0.251 122 N C -1.981 173.517 175.510 -0.021 0.000 1.069 122 N CA -2.037 50.995 53.050 -0.029 0.000 0.947 122 N CB 1.300 39.773 38.487 -0.023 0.000 1.111 122 N HN -0.114 nan 8.380 nan 0.000 0.497 123 P HA -0.172 nan 4.420 nan 0.000 0.215 123 P C 0.713 178.019 177.300 0.010 0.000 1.157 123 P CA 1.497 64.597 63.100 0.002 0.000 0.874 123 P CB 0.050 31.754 31.700 0.006 0.000 0.790 124 A N -1.302 121.522 122.820 0.006 0.000 2.186 124 A HA -0.124 4.206 4.320 0.017 0.000 0.219 124 A C 2.021 179.612 177.584 0.012 0.000 1.159 124 A CA 1.292 53.335 52.037 0.010 0.000 0.680 124 A CB -1.382 17.622 19.000 0.006 0.000 0.787 124 A HN 0.183 nan 8.150 nan 0.000 0.467 125 L N -1.133 120.094 121.223 0.007 0.000 2.609 125 L HA 0.028 4.379 4.340 0.017 0.000 0.230 125 L C 2.273 179.157 176.870 0.024 0.000 1.087 125 L CA 0.370 55.216 54.840 0.009 0.000 0.874 125 L CB -0.370 41.687 42.059 -0.005 0.000 1.114 125 L HN 0.532 nan 8.230 nan 0.000 0.488 126 N N 1.178 119.895 118.700 0.030 0.000 2.043 126 N HA -0.249 4.501 4.740 0.017 0.000 0.193 126 N C 1.110 176.690 175.510 0.117 0.000 1.037 126 N CA 2.093 55.184 53.050 0.068 0.000 0.851 126 N CB 0.100 38.626 38.487 0.065 0.000 1.027 126 N HN 0.239 nan 8.380 nan 0.000 0.422 127 D N 0.720 121.173 120.400 0.088 0.000 2.123 127 D HA -0.165 4.485 4.640 0.017 0.000 0.196 127 D C 1.706 178.046 176.300 0.067 0.000 0.992 127 D CA 0.676 54.726 54.000 0.084 0.000 0.833 127 D CB -0.796 40.043 40.800 0.064 0.000 0.954 127 D HN 0.407 nan 8.370 nan 0.000 0.455 128 N N 0.620 119.352 118.700 0.054 0.000 2.120 128 N HA -0.123 4.628 4.740 0.017 0.000 0.188 128 N C 1.950 177.487 175.510 0.045 0.000 1.024 128 N CA 0.702 53.777 53.050 0.042 0.000 0.852 128 N CB -0.108 38.398 38.487 0.031 0.000 1.003 128 N HN 0.213 nan 8.380 nan 0.000 0.424 129 L N 0.667 121.931 121.223 0.068 0.000 2.109 129 L HA -0.011 4.339 4.340 0.017 0.000 0.207 129 L C 2.521 179.423 176.870 0.053 0.000 1.086 129 L CA 0.805 55.694 54.840 0.082 0.000 0.760 129 L CB -0.419 41.714 42.059 0.124 0.000 0.910 129 L HN 0.206 nan 8.230 nan 0.000 0.437 130 E N 0.755 120.995 120.200 0.066 0.000 2.106 130 E HA -0.218 4.142 4.350 0.017 0.000 0.192 130 E C 2.064 178.610 176.600 -0.090 0.000 0.984 130 E CA 1.033 57.334 56.400 -0.165 0.000 0.806 130 E CB 0.195 29.883 29.700 -0.020 0.000 0.750 130 E HN 0.410 nan 8.360 nan 0.000 0.458 131 K N -0.334 120.069 120.400 0.004 0.000 2.057 131 K HA -0.103 4.228 4.320 0.017 0.000 0.207 131 K C 2.195 178.808 176.600 0.021 0.000 1.049 131 K CA 1.103 57.408 56.287 0.030 0.000 0.931 131 K CB -0.275 32.249 32.500 0.040 0.000 0.714 131 K HN 0.174 nan 8.250 nan 0.000 0.440 132 G N 1.826 110.630 108.800 0.006 0.000 2.418 132 G HA2 -0.241 3.729 3.960 0.017 0.000 0.217 132 G HA3 -0.241 3.729 3.960 0.017 0.000 0.217 132 G C 1.464 176.363 174.900 -0.003 0.000 1.158 132 G CA 0.465 45.569 45.100 0.007 0.000 0.771 132 G HN 0.146 nan 8.290 nan 0.000 0.545 133 L N 0.415 121.606 121.223 -0.053 0.000 2.017 133 L HA 0.123 4.474 4.340 0.017 0.000 0.208 133 L C 2.685 179.563 176.870 0.014 0.000 1.073 133 L CA 1.386 56.181 54.840 -0.074 0.000 0.745 133 L CB -0.560 41.325 42.059 -0.292 0.000 0.894 133 L HN 0.208 nan 8.230 nan 0.000 0.432 134 L N -0.676 120.580 121.223 0.056 0.000 2.046 134 L HA -0.224 4.126 4.340 0.017 0.000 0.208 134 L C 2.597 179.572 176.870 0.174 0.000 1.077 134 L CA 1.505 56.471 54.840 0.210 0.000 0.747 134 L CB -0.539 41.653 42.059 0.221 0.000 0.896 134 L HN 0.232 nan 8.230 nan 0.000 0.432 135 K N -0.091 120.365 120.400 0.094 0.000 2.103 135 K HA -0.166 4.165 4.320 0.017 0.000 0.207 135 K C 2.209 178.812 176.600 0.006 0.000 1.048 135 K CA 1.343 57.662 56.287 0.053 0.000 0.930 135 K CB -0.275 32.248 32.500 0.038 0.000 0.716 135 K HN 0.306 nan 8.250 nan 0.000 0.444 136 A N 1.411 124.238 122.820 0.010 0.000 1.877 136 A HA -0.133 4.197 4.320 0.017 0.000 0.216 136 A C 2.134 179.689 177.584 -0.048 0.000 1.186 136 A CA 1.231 53.263 52.037 -0.009 0.000 0.620 136 A CB -0.650 18.360 19.000 0.016 0.000 0.822 136 A HN 0.154 nan 8.150 nan 0.000 0.443 137 L N 0.047 121.253 121.223 -0.030 0.000 2.083 137 L HA -0.243 4.107 4.340 0.017 0.000 0.209 137 L C 2.682 179.276 176.870 -0.460 0.000 1.083 137 L CA 1.995 56.768 54.840 -0.111 0.000 0.752 137 L CB -0.437 41.683 42.059 0.102 0.000 0.899 137 L HN 0.640 nan 8.230 nan 0.000 0.433 138 K N -0.107 119.991 120.400 -0.504 0.000 2.097 138 K HA -0.139 4.191 4.320 0.017 0.000 0.206 138 K C 1.827 178.203 176.600 -0.373 0.000 1.049 138 K CA 1.651 57.508 56.287 -0.717 0.000 0.933 138 K CB -0.370 32.003 32.500 -0.211 0.000 0.717 138 K HN 0.100 nan 8.250 nan 0.000 0.442 139 V N 1.581 121.375 119.914 -0.200 0.000 2.379 139 V HA -0.196 3.934 4.120 0.017 0.000 0.245 139 V C 2.343 178.380 176.094 -0.095 0.000 1.044 139 V CA 1.376 63.609 62.300 -0.111 0.000 1.036 139 V CB -0.448 31.333 31.823 -0.070 0.000 0.664 139 V HN 0.359 nan 8.190 nan 0.000 0.453 140 L N 0.823 121.972 121.223 -0.123 0.000 2.017 140 L HA -0.179 4.172 4.340 0.017 0.000 0.208 140 L C 2.044 178.866 176.870 -0.079 0.000 1.073 140 L CA 2.548 57.342 54.840 -0.076 0.000 0.745 140 L CB -0.922 41.092 42.059 -0.075 0.000 0.894 140 L HN 0.431 nan 8.230 nan 0.000 0.432 141 D N -0.701 119.568 120.400 -0.218 0.000 2.106 141 D HA -0.251 4.399 4.640 0.017 0.000 0.191 141 D C 1.847 178.082 176.300 -0.109 0.000 0.997 141 D CA 1.688 55.563 54.000 -0.208 0.000 0.834 141 D CB -0.050 40.480 40.800 -0.449 0.000 0.956 141 D HN 0.391 nan 8.370 nan 0.000 0.448 142 N N -0.794 117.845 118.700 -0.102 0.000 2.149 142 N HA -0.219 4.531 4.740 0.017 0.000 0.188 142 N C 1.636 177.137 175.510 -0.014 0.000 1.019 142 N CA 0.789 53.813 53.050 -0.042 0.000 0.857 142 N CB -0.552 37.920 38.487 -0.025 0.000 0.997 142 N HN 0.414 nan 8.380 nan 0.000 0.426 143 Y N 1.319 121.555 120.300 -0.107 0.000 2.242 143 Y HA -0.003 4.558 4.550 0.017 0.000 0.291 143 Y C 2.063 177.896 175.900 -0.112 0.000 1.137 143 Y CA 1.071 59.110 58.100 -0.101 0.000 1.181 143 Y CB -0.223 38.172 38.460 -0.109 0.000 0.989 143 Y HN -0.039 nan 8.280 nan 0.000 0.527 144 L N -0.741 120.397 121.223 -0.142 0.000 2.240 144 L HA -0.096 4.255 4.340 0.017 0.000 0.211 144 L C 2.395 179.157 176.870 -0.180 0.000 1.106 144 L CA 1.487 56.200 54.840 -0.212 0.000 0.793 144 L CB -0.619 41.355 42.059 -0.143 0.000 0.927 144 L HN 0.297 nan 8.230 nan 0.000 0.446 145 T N -4.714 109.764 114.554 -0.128 0.000 3.035 145 T HA 0.066 4.426 4.350 0.017 0.000 0.259 145 T C 0.933 175.569 174.700 -0.108 0.000 1.078 145 T CA -0.003 62.044 62.100 -0.090 0.000 1.132 145 T CB -0.108 68.734 68.868 -0.043 0.000 0.900 145 T HN 0.096 nan 8.240 nan 0.000 0.480 146 S N 3.324 118.938 115.700 -0.144 0.000 2.475 146 S HA 0.515 4.996 4.470 0.017 0.000 0.281 146 S C -2.130 172.357 174.600 -0.190 0.000 1.198 146 S CA -1.110 57.008 58.200 -0.137 0.000 1.063 146 S CB 0.841 63.975 63.200 -0.111 0.000 0.972 146 S HN 0.288 nan 8.310 nan 0.000 0.486 166 K N 0.195 120.399 120.400 -0.327 0.000 2.167 166 K HA 0.124 4.455 4.320 0.017 0.000 0.203 166 K C -0.124 175.978 176.600 -0.830 0.000 1.052 166 K CA 1.460 57.315 56.287 -0.720 0.000 0.956 166 K CB -0.015 31.767 32.500 -1.197 0.000 0.735 166 K HN 0.234 nan 8.250 nan 0.000 0.451 167 F N -1.214 118.768 119.950 0.053 0.000 2.876 167 F HA 0.224 4.758 4.527 0.013 0.000 0.358 167 F C 1.358 177.064 175.800 -0.158 0.000 1.209 167 F CA -1.020 57.025 58.000 0.074 0.000 1.051 167 F CB 0.039 39.128 39.000 0.148 0.000 1.474 167 F HN -0.368 nan 8.300 nan 0.000 0.521 168 L N -0.053 121.174 121.223 0.006 0.000 2.012 168 L HA -0.149 4.201 4.340 0.017 0.000 0.210 168 L C 0.783 177.680 176.870 0.045 0.000 1.073 168 L CA 1.841 56.636 54.840 -0.075 0.000 0.748 168 L CB -0.060 41.982 42.059 -0.028 0.000 0.891 168 L HN 0.543 nan 8.230 nan 0.000 0.431 169 D N -0.494 119.956 120.400 0.083 0.000 2.886 169 D HA 0.326 4.977 4.640 0.017 0.000 0.355 169 D C 0.170 176.510 176.300 0.066 0.000 1.274 169 D CA 0.707 54.748 54.000 0.069 0.000 0.836 169 D CB 0.206 41.050 40.800 0.073 0.000 1.109 169 D HN 0.319 nan 8.370 nan 0.000 0.488 170 G N 1.535 110.363 108.800 0.047 0.000 2.447 170 G HA2 -0.215 3.756 3.960 0.017 0.000 0.220 170 G HA3 -0.215 3.756 3.960 0.017 0.000 0.220 170 G C -0.005 174.957 174.900 0.104 0.000 1.261 170 G CA -0.750 44.379 45.100 0.049 0.000 1.000 170 G HN 0.309 nan 8.290 nan 0.000 0.515 171 N N 0.682 119.441 118.700 0.097 0.000 2.376 171 N HA 0.143 4.894 4.740 0.017 0.000 0.249 171 N C 1.056 176.744 175.510 0.296 0.000 1.140 171 N CA 0.788 53.909 53.050 0.118 0.000 0.870 171 N CB 1.385 39.883 38.487 0.019 0.000 1.124 171 N HN 0.732 nan 8.380 nan 0.000 0.505 172 E N 0.684 121.095 120.200 0.352 0.000 2.354 172 E HA 0.229 4.590 4.350 0.017 0.000 0.203 172 E C -0.510 176.110 176.600 0.034 0.000 0.841 172 E CA 0.111 56.636 56.400 0.208 0.000 1.046 172 E CB 1.131 30.892 29.700 0.101 0.000 1.040 172 E HN 0.056 nan 8.360 nan 0.000 0.504 173 L N 1.595 122.772 121.223 -0.077 0.000 1.461 173 L HA -0.089 4.262 4.340 0.017 0.000 0.556 173 L C -0.742 176.040 176.870 -0.146 0.000 0.999 173 L CA 0.027 54.635 54.840 -0.387 0.000 1.191 173 L CB -0.840 40.858 42.059 -0.601 0.000 2.044 173 L HN 0.463 nan 8.230 nan 0.000 1.087 174 T N -0.651 113.848 114.554 -0.091 0.000 2.807 174 T HA 0.676 5.037 4.350 0.017 0.000 0.277 174 T C 1.214 175.890 174.700 -0.040 0.000 1.006 174 T CA -0.810 61.267 62.100 -0.038 0.000 1.006 174 T CB 1.418 70.287 68.868 0.001 0.000 1.274 174 T HN 0.418 nan 8.240 nan 0.000 0.569 175 L N 0.358 121.569 121.223 -0.021 0.000 2.127 175 L HA -0.056 4.295 4.340 0.017 0.000 0.211 175 L C 3.174 180.036 176.870 -0.014 0.000 1.089 175 L CA 1.574 56.404 54.840 -0.017 0.000 0.757 175 L CB -1.081 40.972 42.059 -0.010 0.000 0.899 175 L HN 0.923 nan 8.230 nan 0.000 0.434 176 A N 0.200 123.016 122.820 -0.007 0.000 1.883 176 A HA -0.239 4.092 4.320 0.017 0.000 0.217 176 A C 1.971 179.561 177.584 0.009 0.000 1.186 176 A CA 2.034 54.070 52.037 -0.002 0.000 0.624 176 A CB -0.500 18.503 19.000 0.006 0.000 0.822 176 A HN 0.411 nan 8.150 nan 0.000 0.444 177 D N -0.548 119.860 120.400 0.013 0.000 2.178 177 D HA -0.102 4.548 4.640 0.017 0.000 0.202 177 D C 1.962 178.240 176.300 -0.037 0.000 0.974 177 D CA 1.304 55.324 54.000 0.033 0.000 0.841 177 D CB -0.388 40.395 40.800 -0.027 0.000 0.953 177 D HN 0.462 nan 8.370 nan 0.000 0.478 178 C N 1.119 120.391 119.300 -0.046 0.000 2.435 178 C HA -0.060 4.410 4.460 0.017 0.000 0.279 178 C C 2.442 177.415 174.990 -0.028 0.000 1.321 178 C CA 0.121 59.119 59.018 -0.033 0.000 1.752 178 C CB -1.042 26.686 27.740 -0.020 0.000 1.959 178 C HN 0.404 nan 8.230 nan 0.000 0.500 179 N N 0.798 119.477 118.700 -0.034 0.000 2.173 179 N HA -0.079 4.672 4.740 0.017 0.000 0.184 179 N C 1.692 177.150 175.510 -0.086 0.000 1.025 179 N CA 1.156 54.167 53.050 -0.064 0.000 0.852 179 N CB -0.249 38.209 38.487 -0.047 0.000 0.998 179 N HN 0.368 nan 8.380 nan 0.000 0.427 180 L N 1.548 122.750 121.223 -0.035 0.000 2.044 180 L HA 0.067 4.417 4.340 0.017 0.000 0.205 180 L C 2.366 179.224 176.870 -0.021 0.000 1.075 180 L CA 1.102 55.937 54.840 -0.009 0.000 0.747 180 L CB -0.819 41.288 42.059 0.081 0.000 0.903 180 L HN 0.136 nan 8.230 nan 0.000 0.435 181 L N -0.231 120.955 121.223 -0.062 0.000 2.013 181 L HA -0.195 4.156 4.340 0.017 0.000 0.212 181 L C -0.164 176.748 176.870 0.069 0.000 1.073 181 L CA 1.608 56.337 54.840 -0.186 0.000 0.753 181 L CB -1.994 39.732 42.059 -0.556 0.000 0.890 181 L HN 0.254 nan 8.230 nan 0.000 0.432 182 P HA -0.170 nan 4.420 nan 0.000 0.216 182 P C 1.293 178.622 177.300 0.049 0.000 1.150 182 P CA 1.419 64.612 63.100 0.155 0.000 0.837 182 P CB 0.051 31.769 31.700 0.029 0.000 0.786 183 K N -0.709 119.621 120.400 -0.116 0.000 2.031 183 K HA -0.020 4.311 4.320 0.017 0.000 0.205 183 K C 2.110 178.735 176.600 0.042 0.000 1.049 183 K CA 0.997 57.146 56.287 -0.231 0.000 0.939 183 K CB -0.710 31.508 32.500 -0.470 0.000 0.717 183 K HN 0.110 nan 8.250 nan 0.000 0.438 184 L N 0.460 121.709 121.223 0.045 0.000 2.083 184 L HA -0.220 4.130 4.340 0.017 0.000 0.209 184 L C 2.710 179.615 176.870 0.058 0.000 1.083 184 L CA 1.226 56.095 54.840 0.048 0.000 0.752 184 L CB -0.515 41.566 42.059 0.036 0.000 0.899 184 L HN 0.433 nan 8.230 nan 0.000 0.433 185 H N 0.341 119.444 119.070 0.054 0.000 2.387 185 H HA -0.146 4.421 4.556 0.019 0.000 0.299 185 H C 2.298 177.648 175.328 0.037 0.000 1.090 185 H CA 1.624 57.741 56.048 0.116 0.000 1.332 185 H CB 0.250 30.197 29.762 0.309 0.000 1.386 185 H HN 0.316 nan 8.280 nan 0.000 0.516 186 I N 0.178 120.724 120.570 -0.040 0.000 2.252 186 I HA -0.229 3.951 4.170 0.017 0.000 0.245 186 I C 2.617 178.486 176.117 -0.414 0.000 1.102 186 I CA 0.574 61.793 61.300 -0.135 0.000 1.385 186 I CB -0.087 37.994 38.000 0.136 0.000 1.064 186 I HN 0.072 nan 8.210 nan 0.000 0.414 187 V N 0.385 120.003 119.914 -0.493 0.000 2.287 187 V HA -0.324 3.807 4.120 0.017 0.000 0.248 187 V C 2.452 178.334 176.094 -0.353 0.000 1.053 187 V CA 1.832 63.646 62.300 -0.811 0.000 1.027 187 V CB -0.790 30.749 31.823 -0.473 0.000 0.646 187 V HN 0.467 nan 8.190 nan 0.000 0.447 188 Q N -0.508 119.179 119.800 -0.189 0.000 2.030 188 Q HA -0.197 4.154 4.340 0.017 0.000 0.204 188 Q C 2.413 178.359 176.000 -0.090 0.000 0.986 188 Q CA 2.175 57.931 55.803 -0.078 0.000 0.843 188 Q CB -0.393 28.309 28.738 -0.059 0.000 0.904 188 Q HN 0.556 nan 8.270 nan 0.000 0.420 189 V N 0.178 119.970 119.914 -0.203 0.000 2.295 189 V HA -0.218 3.912 4.120 0.017 0.000 0.246 189 V C 2.315 178.383 176.094 -0.044 0.000 1.049 189 V CA 1.445 63.656 62.300 -0.147 0.000 1.024 189 V CB -0.422 31.265 31.823 -0.227 0.000 0.648 189 V HN 0.167 nan 8.190 nan 0.000 0.447 190 V N -1.171 118.704 119.914 -0.065 0.000 2.307 190 V HA -0.259 3.872 4.120 0.017 0.000 0.245 190 V C 2.519 178.759 176.094 0.243 0.000 1.045 190 V CA 2.122 64.482 62.300 0.100 0.000 1.024 190 V CB -0.718 31.034 31.823 -0.120 0.000 0.651 190 V HN 0.631 nan 8.190 nan 0.000 0.449 191 C N -0.250 119.171 119.300 0.203 0.000 2.425 191 C HA -0.162 4.309 4.460 0.017 0.000 0.277 191 C C 2.785 177.942 174.990 0.278 0.000 1.280 191 C CA 1.432 60.638 59.018 0.313 0.000 1.744 191 C CB -0.896 27.061 27.740 0.361 0.000 1.989 191 C HN 0.597 nan 8.230 nan 0.000 0.491 192 K N 1.283 121.789 120.400 0.176 0.000 2.001 192 K HA -0.203 4.128 4.320 0.017 0.000 0.208 192 K C 2.149 178.780 176.600 0.052 0.000 1.048 192 K CA 1.702 58.056 56.287 0.111 0.000 0.932 192 K CB -0.167 32.361 32.500 0.047 0.000 0.715 192 K HN 0.247 nan 8.250 nan 0.000 0.437 193 K N 0.144 120.537 120.400 -0.011 0.000 2.002 193 K HA -0.168 4.163 4.320 0.017 0.000 0.209 193 K C 1.641 178.090 176.600 -0.251 0.000 1.048 193 K CA 1.860 58.031 56.287 -0.194 0.000 0.930 193 K CB -0.417 31.862 32.500 -0.368 0.000 0.714 193 K HN 0.278 nan 8.250 nan 0.000 0.438 194 Y N -0.496 119.840 120.300 0.060 0.000 2.482 194 Y HA 0.252 4.812 4.550 0.017 0.000 0.270 194 Y C 1.477 177.402 175.900 0.041 0.000 1.152 194 Y CA 0.185 58.311 58.100 0.043 0.000 1.292 194 Y CB 0.631 39.108 38.460 0.029 0.000 1.070 194 Y HN -0.016 nan 8.280 nan 0.000 0.528 195 R N -1.326 119.294 120.500 0.198 0.000 2.555 195 R HA 0.209 4.559 4.340 0.017 0.000 0.312 195 R C 1.087 177.507 176.300 0.199 0.000 0.938 195 R CA 0.640 56.856 56.100 0.193 0.000 1.112 195 R CB 0.832 31.288 30.300 0.259 0.000 1.535 195 R HN 0.273 nan 8.270 nan 0.000 0.525 196 G N 2.426 111.322 108.800 0.160 0.000 2.225 196 G HA2 -0.319 3.651 3.960 0.017 0.000 0.267 196 G HA3 -0.319 3.651 3.960 0.017 0.000 0.267 196 G C -0.182 174.824 174.900 0.177 0.000 1.024 196 G CA 0.644 45.817 45.100 0.122 0.000 0.784 196 G HN 0.365 nan 8.290 nan 0.000 0.507 197 F N 1.549 121.557 119.950 0.097 0.000 2.410 197 F HA 0.686 5.223 4.527 0.017 0.000 0.349 197 F C 0.403 176.243 175.800 0.066 0.000 1.117 197 F CA -0.025 58.034 58.000 0.098 0.000 1.104 197 F CB 1.868 40.973 39.000 0.176 0.000 1.122 197 F HN 0.156 nan 8.300 nan 0.000 0.483 198 T N 6.706 120.996 114.554 -0.440 0.000 2.887 198 T HA 0.492 4.853 4.350 0.017 0.000 0.288 198 T C -0.137 174.250 174.700 -0.521 0.000 1.021 198 T CA -0.803 61.134 62.100 -0.270 0.000 1.000 198 T CB 0.783 69.562 68.868 -0.148 0.000 1.034 198 T HN 0.536 nan 8.240 nan 0.000 0.467 199 I N 5.110 125.608 120.570 -0.120 0.000 2.662 199 I HA 0.150 4.331 4.170 0.017 0.000 0.285 199 I C -1.889 174.233 176.117 0.007 0.000 1.161 199 I CA -1.570 59.711 61.300 -0.031 0.000 1.415 199 I CB 0.472 38.462 38.000 -0.016 0.000 1.385 199 I HN 0.522 nan 8.210 nan 0.000 0.552 200 P HA -0.102 nan 4.420 nan 0.000 0.261 200 P C 0.453 177.687 177.300 -0.109 0.000 1.165 200 P CA 0.249 63.134 63.100 -0.358 0.000 0.759 200 P CB 0.403 31.591 31.700 -0.852 0.000 0.772 201 E N 2.828 122.925 120.200 -0.173 0.000 2.265 201 E HA -0.155 4.205 4.350 0.017 0.000 0.196 201 E C 1.885 178.429 176.600 -0.093 0.000 0.996 201 E CA 1.273 57.539 56.400 -0.222 0.000 0.832 201 E CB -0.523 29.031 29.700 -0.243 0.000 0.756 201 E HN 0.497 nan 8.360 nan 0.000 0.491 202 A N 0.534 123.268 122.820 -0.144 0.000 2.067 202 A HA -0.093 4.238 4.320 0.017 0.000 0.219 202 A C 0.718 178.399 177.584 0.161 0.000 1.158 202 A CA 0.329 52.332 52.037 -0.056 0.000 0.661 202 A CB -0.378 18.543 19.000 -0.133 0.000 0.801 202 A HN 0.044 nan 8.150 nan 0.000 0.452 203 F N 1.313 121.330 119.950 0.112 0.000 2.661 203 F HA 0.225 4.762 4.527 0.017 0.000 0.356 203 F C 1.360 177.272 175.800 0.187 0.000 1.244 203 F CA -0.964 57.106 58.000 0.116 0.000 1.290 203 F CB -0.375 38.670 39.000 0.076 0.000 1.677 203 F HN 0.170 nan 8.300 nan 0.000 0.649 204 R N 0.486 121.164 120.500 0.298 0.000 2.148 204 R HA -0.084 4.266 4.340 0.017 0.000 0.227 204 R C 2.267 178.668 176.300 0.168 0.000 1.103 204 R CA 0.956 57.179 56.100 0.206 0.000 0.983 204 R CB -0.789 29.575 30.300 0.106 0.000 0.874 204 R HN 0.606 nan 8.270 nan 0.000 0.451 205 G N 0.755 109.631 108.800 0.127 0.000 2.404 205 G HA2 -0.176 3.795 3.960 0.017 0.000 0.215 205 G HA3 -0.176 3.795 3.960 0.017 0.000 0.215 205 G C 1.575 176.538 174.900 0.105 0.000 1.174 205 G CA 0.602 45.743 45.100 0.068 0.000 0.780 205 G HN 0.119 nan 8.290 nan 0.000 0.537 206 V N 0.829 120.804 119.914 0.101 0.000 2.287 206 V HA -0.239 3.892 4.120 0.017 0.000 0.248 206 V C 2.579 178.694 176.094 0.036 0.000 1.053 206 V CA 2.032 64.378 62.300 0.076 0.000 1.027 206 V CB -0.732 31.096 31.823 0.008 0.000 0.646 206 V HN 0.450 nan 8.190 nan 0.000 0.447 207 H N -0.071 119.075 119.070 0.128 0.000 2.353 207 H HA -0.141 4.425 4.556 0.017 0.000 0.300 207 H C 2.528 177.890 175.328 0.057 0.000 1.090 207 H CA 2.055 58.148 56.048 0.075 0.000 1.327 207 H CB -0.121 29.670 29.762 0.048 0.000 1.383 207 H HN 0.362 nan 8.280 nan 0.000 0.508 208 R N 0.257 120.860 120.500 0.170 0.000 2.081 208 R HA -0.185 4.165 4.340 0.017 0.000 0.235 208 R C 2.245 178.602 176.300 0.096 0.000 1.131 208 R CA 1.208 57.364 56.100 0.094 0.000 0.960 208 R CB -0.459 29.872 30.300 0.051 0.000 0.856 208 R HN 0.211 nan 8.270 nan 0.000 0.436 209 Y N 1.572 121.857 120.300 -0.025 0.000 2.097 209 Y HA -0.221 4.338 4.550 0.016 0.000 0.282 209 Y C 1.886 177.781 175.900 -0.009 0.000 1.152 209 Y CA 1.785 59.867 58.100 -0.030 0.000 1.136 209 Y CB -0.562 37.890 38.460 -0.013 0.000 0.975 209 Y HN 0.052 nan 8.280 nan 0.000 0.498 210 L N -0.995 120.150 121.223 -0.129 0.000 2.083 210 L HA -0.224 4.126 4.340 0.017 0.000 0.209 210 L C 2.473 179.308 176.870 -0.059 0.000 1.083 210 L CA 1.442 56.157 54.840 -0.209 0.000 0.752 210 L CB -0.735 41.271 42.059 -0.088 0.000 0.899 210 L HN 0.140 nan 8.230 nan 0.000 0.433 211 S N 0.070 115.781 115.700 0.017 0.000 2.356 211 S HA -0.149 4.331 4.470 0.017 0.000 0.223 211 S C 1.728 176.371 174.600 0.071 0.000 1.032 211 S CA 1.309 59.544 58.200 0.058 0.000 1.005 211 S CB -0.379 62.851 63.200 0.051 0.000 0.867 211 S HN 0.449 nan 8.310 nan 0.000 0.449 212 N N 1.969 120.679 118.700 0.018 0.000 2.149 212 N HA -0.057 4.694 4.740 0.017 0.000 0.188 212 N C 1.776 177.376 175.510 0.150 0.000 1.019 212 N CA 1.344 54.403 53.050 0.015 0.000 0.857 212 N CB -0.597 37.776 38.487 -0.191 0.000 0.997 212 N HN 0.452 nan 8.380 nan 0.000 0.426 213 A N 0.086 122.947 122.820 0.068 0.000 1.873 213 A HA -0.147 4.183 4.320 0.017 0.000 0.215 213 A C 2.104 179.768 177.584 0.134 0.000 1.186 213 A CA 0.904 52.902 52.037 -0.065 0.000 0.616 213 A CB -1.006 17.572 19.000 -0.703 0.000 0.823 213 A HN 0.398 nan 8.150 nan 0.000 0.442 214 Y N 0.645 121.001 120.300 0.093 0.000 2.403 214 Y HA -0.022 4.540 4.550 0.020 0.000 0.291 214 Y C 2.356 178.299 175.900 0.072 0.000 1.143 214 Y CA 0.845 59.051 58.100 0.177 0.000 1.257 214 Y CB -0.169 38.366 38.460 0.125 0.000 0.984 214 Y HN 0.308 nan 8.280 nan 0.000 0.550 215 A N -0.031 122.874 122.820 0.141 0.000 2.119 215 A HA 0.051 4.382 4.320 0.017 0.000 0.216 215 A C 1.059 178.624 177.584 -0.033 0.000 1.152 215 A CA 0.191 52.257 52.037 0.048 0.000 0.708 215 A CB -0.143 18.905 19.000 0.081 0.000 0.805 215 A HN 0.098 nan 8.150 nan 0.000 0.460 216 R N 0.600 121.084 120.500 -0.027 0.000 2.221 216 R HA 0.250 4.601 4.340 0.017 0.000 0.327 216 R C 0.206 176.360 176.300 -0.243 0.000 1.033 216 R CA -0.136 55.902 56.100 -0.103 0.000 0.887 216 R CB 0.671 30.930 30.300 -0.068 0.000 1.057 216 R HN 0.518 nan 8.270 nan 0.000 0.455 217 E N 1.864 121.866 120.200 -0.330 0.000 2.118 217 E HA -0.228 4.132 4.350 0.017 0.000 0.195 217 E C 0.955 177.052 176.600 -0.839 0.000 0.992 217 E CA 1.451 57.562 56.400 -0.481 0.000 0.804 217 E CB 0.250 29.726 29.700 -0.374 0.000 0.741 217 E HN 0.582 nan 8.360 nan 0.000 0.458 218 E N -0.262 119.334 120.200 -1.006 0.000 2.171 218 E HA -0.215 4.146 4.350 0.017 0.000 0.197 218 E C 1.641 177.875 176.600 -0.611 0.000 0.997 218 E CA 1.160 56.843 56.400 -1.195 0.000 0.810 218 E CB -0.096 29.137 29.700 -0.778 0.000 0.738 218 E HN 0.242 nan 8.360 nan 0.000 0.467 219 F N 0.394 120.019 119.950 -0.542 0.000 2.274 219 F HA 0.234 4.770 4.527 0.015 0.000 0.288 219 F C 2.095 177.647 175.800 -0.414 0.000 1.069 219 F CA 0.876 58.631 58.000 -0.408 0.000 1.343 219 F CB -0.473 38.331 39.000 -0.326 0.000 1.089 219 F HN -0.071 nan 8.300 nan 0.000 0.517 220 A N -0.138 122.349 122.820 -0.555 0.000 1.883 220 A HA -0.172 4.158 4.320 0.017 0.000 0.217 220 A C 2.216 179.471 177.584 -0.548 0.000 1.186 220 A CA 2.170 53.809 52.037 -0.663 0.000 0.624 220 A CB -1.332 17.288 19.000 -0.633 0.000 0.822 220 A HN 0.396 nan 8.150 nan 0.000 0.444 221 S N -0.638 114.793 115.700 -0.448 0.000 2.607 221 S HA 0.002 4.482 4.470 0.017 0.000 0.224 221 S C 1.535 175.959 174.600 -0.293 0.000 0.969 221 S CA 1.157 59.200 58.200 -0.262 0.000 0.927 221 S CB -0.260 62.909 63.200 -0.052 0.000 0.772 221 S HN 0.881 nan 8.310 nan 0.000 0.533 222 T N -2.547 111.717 114.554 -0.484 0.000 3.023 222 T HA 0.222 4.582 4.350 0.017 0.000 0.253 222 T C 0.603 175.090 174.700 -0.355 0.000 1.038 222 T CA -0.287 61.495 62.100 -0.530 0.000 0.962 222 T CB -0.541 67.897 68.868 -0.717 0.000 1.018 222 T HN 0.193 nan 8.240 nan 0.000 0.521 223 C N 4.036 123.053 119.300 -0.472 0.000 2.637 223 C HA 0.452 4.922 4.460 0.017 0.000 0.418 223 C C -1.830 173.083 174.990 -0.128 0.000 1.319 223 C CA -1.223 57.570 59.018 -0.376 0.000 1.949 223 C CB 0.131 27.496 27.740 -0.625 0.000 2.639 223 C HN 0.430 nan 8.230 nan 0.000 0.594 224 P HA 0.096 nan 4.420 nan 0.000 0.272 224 P C -0.093 177.254 177.300 0.078 0.000 1.230 224 P CA -0.160 62.976 63.100 0.060 0.000 0.788 224 P CB 0.391 32.154 31.700 0.106 0.000 0.949 225 D N 0.910 121.353 120.400 0.073 0.000 2.449 225 D HA -0.086 4.565 4.640 0.017 0.000 0.236 225 D C 0.672 177.035 176.300 0.105 0.000 1.149 225 D CA 0.332 54.380 54.000 0.080 0.000 0.878 225 D CB 0.625 41.464 40.800 0.065 0.000 1.198 225 D HN 0.258 nan 8.370 nan 0.000 0.446 226 D N 2.294 122.756 120.400 0.103 0.000 2.133 226 D HA -0.181 4.470 4.640 0.017 0.000 0.195 226 D C 1.677 178.027 176.300 0.084 0.000 0.997 226 D CA 1.335 55.388 54.000 0.089 0.000 0.840 226 D CB 0.114 40.953 40.800 0.065 0.000 0.947 226 D HN 0.559 nan 8.370 nan 0.000 0.452 227 E N -0.009 120.237 120.200 0.076 0.000 2.077 227 E HA -0.204 4.157 4.350 0.017 0.000 0.193 227 E C 1.924 178.587 176.600 0.106 0.000 0.989 227 E CA 0.908 57.355 56.400 0.078 0.000 0.800 227 E CB 0.010 29.748 29.700 0.062 0.000 0.746 227 E HN 0.135 nan 8.360 nan 0.000 0.452 228 E N 1.040 121.304 120.200 0.107 0.000 2.058 228 E HA -0.172 4.189 4.350 0.017 0.000 0.194 228 E C 1.851 178.550 176.600 0.165 0.000 0.997 228 E CA 1.105 57.578 56.400 0.122 0.000 0.801 228 E CB -0.170 29.596 29.700 0.110 0.000 0.746 228 E HN 0.253 nan 8.360 nan 0.000 0.450 229 I N 0.345 121.021 120.570 0.178 0.000 2.252 229 I HA -0.237 3.943 4.170 0.017 0.000 0.245 229 I C 2.200 178.505 176.117 0.314 0.000 1.102 229 I CA 1.291 62.736 61.300 0.242 0.000 1.385 229 I CB -0.286 37.819 38.000 0.175 0.000 1.064 229 I HN 0.149 nan 8.210 nan 0.000 0.414 230 E N 0.484 120.830 120.200 0.244 0.000 2.077 230 E HA -0.241 4.120 4.350 0.017 0.000 0.193 230 E C 2.117 178.936 176.600 0.365 0.000 0.989 230 E CA 1.036 57.625 56.400 0.315 0.000 0.800 230 E CB -0.126 29.661 29.700 0.146 0.000 0.746 230 E HN 0.239 nan 8.360 nan 0.000 0.452 231 L N 0.911 122.277 121.223 0.239 0.000 2.046 231 L HA -0.121 4.229 4.340 0.017 0.000 0.208 231 L C 2.211 179.188 176.870 0.178 0.000 1.077 231 L CA 1.813 56.767 54.840 0.190 0.000 0.747 231 L CB -0.729 41.409 42.059 0.132 0.000 0.896 231 L HN 0.057 nan 8.230 nan 0.000 0.432 232 A N -1.948 120.992 122.820 0.200 0.000 2.024 232 A HA -0.245 4.086 4.320 0.017 0.000 0.220 232 A C 1.801 179.384 177.584 -0.002 0.000 1.164 232 A CA 1.697 53.806 52.037 0.120 0.000 0.643 232 A CB -0.871 18.235 19.000 0.177 0.000 0.806 232 A HN 0.558 nan 8.150 nan 0.000 0.451 233 Y N -0.784 119.571 120.300 0.090 0.000 2.468 233 Y HA 0.149 4.709 4.550 0.017 0.000 0.268 233 Y C 1.966 177.766 175.900 -0.167 0.000 1.177 233 Y CA 0.399 58.475 58.100 -0.040 0.000 1.265 233 Y CB 0.142 38.573 38.460 -0.050 0.000 1.103 233 Y HN 0.568 nan 8.280 nan 0.000 0.522 234 E N 0.754 121.005 120.200 0.084 0.000 2.110 234 E HA -0.273 4.087 4.350 0.017 0.000 0.193 234 E C 1.765 178.359 176.600 -0.010 0.000 0.988 234 E CA 1.279 57.733 56.400 0.090 0.000 0.804 234 E CB 0.091 29.874 29.700 0.138 0.000 0.745 234 E HN 0.486 nan 8.360 nan 0.000 0.458 235 Q N -0.279 119.494 119.800 -0.046 0.000 2.247 235 Q HA 0.092 4.443 4.340 0.017 0.000 0.204 235 Q C 0.957 176.892 176.000 -0.107 0.000 0.872 235 Q CA -0.124 55.642 55.803 -0.061 0.000 0.951 235 Q CB 0.933 29.645 28.738 -0.044 0.000 1.099 235 Q HN 0.203 nan 8.270 nan 0.000 0.501 236 V N -0.414 119.407 119.914 -0.155 0.000 2.911 236 V HA 0.286 4.417 4.120 0.017 0.000 0.237 236 V C 0.714 176.702 176.094 -0.176 0.000 1.156 236 V CA 0.722 62.917 62.300 -0.174 0.000 1.180 236 V CB 0.457 32.117 31.823 -0.271 0.000 0.932 236 V HN 0.293 nan 8.190 nan 0.000 0.483 237 A N 0.915 123.583 122.820 -0.252 0.000 2.401 237 A HA 0.572 4.902 4.320 0.017 0.000 0.259 237 A C -0.249 177.159 177.584 -0.293 0.000 1.103 237 A CA 0.177 51.995 52.037 -0.365 0.000 0.789 237 A CB 0.242 18.785 19.000 -0.762 0.000 1.035 237 A HN 0.361 nan 8.150 nan 0.000 0.491 238 K N 0.799 121.074 120.400 -0.208 0.000 2.371 238 K HA 0.655 4.986 4.320 0.017 0.000 0.251 238 K C -0.126 176.424 176.600 -0.084 0.000 0.934 238 K CA -0.074 56.141 56.287 -0.121 0.000 0.798 238 K CB 2.112 34.543 32.500 -0.115 0.000 1.204 238 K HN 0.885 nan 8.250 nan 0.000 0.427 239 A N 2.787 125.595 122.820 -0.020 0.000 2.304 239 A HA 0.421 4.751 4.320 0.017 0.000 0.271 239 A C -0.405 177.158 177.584 -0.035 0.000 1.091 239 A CA -0.534 51.500 52.037 -0.005 0.000 0.812 239 A CB 0.047 19.067 19.000 0.034 0.000 1.056 239 A HN 0.703 nan 8.150 nan 0.000 0.489 240 L N 1.911 123.113 121.223 -0.034 0.000 2.477 240 L HA 0.160 4.511 4.340 0.017 0.000 0.272 240 L C 0.546 177.407 176.870 -0.014 0.000 1.157 240 L CA 0.381 55.201 54.840 -0.032 0.000 0.889 240 L CB -0.019 42.028 42.059 -0.020 0.000 1.158 240 L HN 0.739 nan 8.230 nan 0.000 0.473 241 K N 0.000 120.390 120.400 -0.017 0.000 2.780 241 K HA 0.000 4.330 4.320 0.017 0.000 0.191 241 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 241 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543