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 2fjf_1_B 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 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 V N 3.485 123.369 119.914 -0.050 0.000 2.540 2 V HA 0.072 4.192 4.120 -0.000 0.000 0.297 2 V C 0.409 176.446 176.094 -0.095 0.000 1.024 2 V CA 0.865 63.075 62.300 -0.150 0.000 1.105 2 V CB 0.643 32.086 31.823 -0.633 0.000 0.938 2 V HN 0.487 nan 8.190 nan 0.000 0.482 3 Q N 4.851 124.663 119.800 0.020 0.000 2.426 3 Q HA 0.620 4.960 4.340 -0.000 0.000 0.278 3 Q C -2.089 173.976 176.000 0.109 0.000 1.007 3 Q CA -1.114 54.746 55.803 0.096 0.000 0.850 3 Q CB 1.816 30.610 28.738 0.093 0.000 1.427 3 Q HN 0.349 nan 8.270 nan 0.000 0.391 4 L N 2.123 123.430 121.223 0.139 0.000 2.287 4 L HA 0.583 4.923 4.340 -0.000 0.000 0.287 4 L C -0.818 176.100 176.870 0.080 0.000 1.022 4 L CA -0.813 54.080 54.840 0.088 0.000 0.814 4 L CB 1.613 43.729 42.059 0.095 0.000 1.217 4 L HN 0.666 nan 8.230 nan 0.000 0.420 5 V N 3.931 123.869 119.914 0.039 0.000 2.378 5 V HA 0.389 4.509 4.120 -0.000 0.000 0.288 5 V C 0.209 176.336 176.094 0.055 0.000 1.016 5 V CA -0.867 61.464 62.300 0.053 0.000 0.840 5 V CB 1.719 33.563 31.823 0.035 0.000 0.994 5 V HN 0.695 nan 8.190 nan 0.000 0.431 6 E N 2.963 123.217 120.200 0.090 0.000 2.283 6 E HA 0.756 5.106 4.350 -0.000 0.000 0.267 6 E C -0.257 176.402 176.600 0.098 0.000 1.045 6 E CA -0.438 56.036 56.400 0.123 0.000 0.884 6 E CB 1.920 31.729 29.700 0.182 0.000 1.106 6 E HN 0.784 nan 8.360 nan 0.000 0.408 7 S N -0.809 114.955 115.700 0.106 0.000 2.688 7 S HA 0.741 5.211 4.470 -0.000 0.000 0.275 7 S C 0.529 175.163 174.600 0.056 0.000 1.175 7 S CA -0.309 57.931 58.200 0.066 0.000 0.818 7 S CB 1.607 64.837 63.200 0.049 0.000 1.157 7 S HN 0.841 nan 8.310 nan 0.000 0.482 8 G N -0.622 108.186 108.800 0.012 0.000 2.253 8 G HA2 0.067 4.027 3.960 -0.000 0.000 0.209 8 G HA3 0.067 4.027 3.960 -0.000 0.000 0.209 8 G C 0.632 175.488 174.900 -0.073 0.000 0.997 8 G CA 0.085 45.168 45.100 -0.028 0.000 0.640 8 G HN 1.549 nan 8.290 nan 0.000 0.496 9 G N 0.094 108.859 108.800 -0.058 0.000 2.594 9 G HA2 0.686 4.646 3.960 -0.000 0.000 0.243 9 G HA3 0.686 4.646 3.960 -0.000 0.000 0.243 9 G C 0.555 175.414 174.900 -0.069 0.000 1.229 9 G CA 0.950 46.003 45.100 -0.078 0.000 0.843 9 G HN 1.643 nan 8.290 nan 0.000 0.578 10 G N -0.763 107.993 108.800 -0.073 0.000 2.341 10 G HA2 0.403 4.363 3.960 -0.000 0.000 0.299 10 G HA3 0.403 4.363 3.960 -0.000 0.000 0.299 10 G C -1.649 173.221 174.900 -0.050 0.000 1.274 10 G CA -0.898 44.165 45.100 -0.062 0.000 0.853 10 G HN 0.836 nan 8.290 nan 0.000 0.493 11 L N 1.372 122.573 121.223 -0.037 0.000 2.272 11 L HA 0.728 5.068 4.340 -0.000 0.000 0.289 11 L C 0.064 176.944 176.870 0.017 0.000 1.032 11 L CA -0.837 54.001 54.840 -0.003 0.000 0.810 11 L CB 0.895 42.954 42.059 -0.000 0.000 1.205 11 L HN 0.714 nan 8.230 nan 0.000 0.422 12 V N 1.864 121.796 119.914 0.030 0.000 3.074 12 V HA 0.532 4.652 4.120 -0.000 0.000 0.314 12 V C -0.438 175.689 176.094 0.056 0.000 1.117 12 V CA -1.074 61.243 62.300 0.027 0.000 1.014 12 V CB 1.874 33.693 31.823 -0.007 0.000 1.057 12 V HN 0.672 nan 8.190 nan 0.000 0.438 13 Q N 1.000 120.827 119.800 0.044 0.000 2.417 13 Q HA 0.390 4.730 4.340 -0.000 0.000 0.241 13 Q C -2.487 173.537 176.000 0.040 0.000 1.008 13 Q CA -1.532 54.299 55.803 0.046 0.000 0.901 13 Q CB 0.807 29.563 28.738 0.031 0.000 1.259 13 Q HN 0.580 nan 8.270 nan 0.000 0.489 14 P HA 0.011 nan 4.420 nan 0.000 0.268 14 P C 0.441 177.758 177.300 0.028 0.000 1.204 14 P CA 0.858 63.982 63.100 0.040 0.000 0.768 14 P CB 0.351 32.072 31.700 0.037 0.000 0.842 15 G N 1.727 110.545 108.800 0.030 0.000 2.179 15 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.260 15 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.260 15 G C 0.660 175.566 174.900 0.010 0.000 0.977 15 G CA -0.052 45.060 45.100 0.019 0.000 0.641 15 G HN 0.871 nan 8.290 nan 0.000 0.533 16 G N -0.710 108.095 108.800 0.009 0.000 2.508 16 G HA2 0.606 4.566 3.960 -0.000 0.000 0.278 16 G HA3 0.606 4.566 3.960 -0.000 0.000 0.278 16 G C -0.083 174.802 174.900 -0.025 0.000 1.389 16 G CA 0.643 45.739 45.100 -0.008 0.000 1.050 16 G HN 0.983 nan 8.290 nan 0.000 0.522 17 S N -1.427 114.243 115.700 -0.051 0.000 2.540 17 S HA 0.693 5.163 4.470 -0.000 0.000 0.275 17 S C -0.939 173.588 174.600 -0.122 0.000 1.123 17 S CA -0.399 57.749 58.200 -0.088 0.000 0.907 17 S CB 1.393 64.546 63.200 -0.079 0.000 1.081 17 S HN 0.456 nan 8.310 nan 0.000 0.476 18 L N 1.861 122.971 121.223 -0.188 0.000 2.469 18 L HA 0.654 4.994 4.340 -0.000 0.000 0.256 18 L C -0.738 175.972 176.870 -0.267 0.000 1.006 18 L CA -0.748 53.963 54.840 -0.215 0.000 0.832 18 L CB 2.250 44.156 42.059 -0.255 0.000 1.421 18 L HN 0.431 nan 8.230 nan 0.000 0.410 19 R N 2.133 122.499 120.500 -0.223 0.000 2.483 19 R HA 0.517 4.857 4.340 -0.000 0.000 0.303 19 R C -1.792 174.408 176.300 -0.167 0.000 0.987 19 R CA -0.795 55.177 56.100 -0.213 0.000 0.881 19 R CB 1.611 31.817 30.300 -0.157 0.000 1.177 19 R HN 0.309 nan 8.270 nan 0.000 0.451 20 L N 2.090 123.162 121.223 -0.252 0.000 2.325 20 L HA 0.458 4.798 4.340 -0.000 0.000 0.279 20 L C 0.081 177.027 176.870 0.126 0.000 1.054 20 L CA 0.001 54.735 54.840 -0.177 0.000 0.804 20 L CB 1.812 43.540 42.059 -0.552 0.000 1.200 20 L HN 0.551 nan 8.230 nan 0.000 0.436 21 S N 0.561 116.410 115.700 0.248 0.000 2.568 21 S HA 0.599 5.069 4.470 -0.000 0.000 0.302 21 S C -0.960 173.788 174.600 0.247 0.000 1.082 21 S CA -0.621 57.718 58.200 0.232 0.000 1.009 21 S CB 1.900 65.204 63.200 0.174 0.000 1.069 21 S HN 0.681 nan 8.310 nan 0.000 0.500 22 c N 2.995 121.625 118.600 0.050 0.000 2.949 22 c HA 0.730 5.300 4.570 -0.000 0.000 0.306 22 c C 0.026 174.035 174.090 -0.135 0.000 1.045 22 c CA -0.478 55.830 56.329 -0.035 0.000 1.414 22 c CB -1.429 40.962 42.510 -0.198 0.000 1.854 22 c HN 0.966 nan 8.230 nan 0.000 0.487 23 A N 4.460 127.222 122.820 -0.096 0.000 2.310 23 A HA 0.728 5.048 4.320 -0.000 0.000 0.300 23 A C 0.530 178.026 177.584 -0.146 0.000 1.269 23 A CA 0.262 52.223 52.037 -0.126 0.000 0.909 23 A CB 0.340 19.295 19.000 -0.074 0.000 1.144 23 A HN 1.597 nan 8.150 nan 0.000 0.540 24 A N 2.855 125.526 122.820 -0.250 0.000 2.316 24 A HA 0.754 5.074 4.320 -0.000 0.000 0.284 24 A C 0.553 177.915 177.584 -0.369 0.000 1.115 24 A CA 0.253 52.044 52.037 -0.410 0.000 0.812 24 A CB 0.312 18.790 19.000 -0.870 0.000 1.064 24 A HN 1.950 nan 8.150 nan 0.000 0.489 25 S N -0.311 115.197 115.700 -0.321 0.000 2.579 25 S HA 0.702 5.172 4.470 -0.000 0.000 0.272 25 S C 0.474 174.995 174.600 -0.132 0.000 1.141 25 S CA 0.155 58.228 58.200 -0.212 0.000 0.843 25 S CB 1.207 64.346 63.200 -0.101 0.000 1.122 25 S HN 2.613 nan 8.310 nan 0.000 0.468 26 G N 0.325 109.083 108.800 -0.071 0.000 2.205 26 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.261 26 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.261 26 G C -0.122 174.867 174.900 0.149 0.000 0.980 26 G CA 0.964 46.082 45.100 0.029 0.000 0.632 26 G HN 2.031 nan 8.290 nan 0.000 0.533 27 F N -2.362 117.522 119.950 -0.109 0.000 3.169 27 F HA 0.749 5.276 4.527 -0.000 0.000 0.325 27 F C -0.621 175.164 175.800 -0.026 0.000 1.175 27 F CA -0.784 57.178 58.000 -0.064 0.000 0.887 27 F CB 0.614 39.538 39.000 -0.126 0.000 1.457 27 F HN 0.069 nan 8.300 nan 0.000 0.496 28 T N 2.408 117.031 114.554 0.115 0.000 2.788 28 T HA 0.379 4.729 4.350 -0.000 0.000 0.296 28 T C 1.269 176.070 174.700 0.168 0.000 1.009 28 T CA -0.171 61.940 62.100 0.017 0.000 0.949 28 T CB 0.773 69.712 68.868 0.119 0.000 0.946 28 T HN 0.689 nan 8.240 nan 0.000 0.453 29 I N 2.031 122.553 120.570 -0.080 0.000 2.236 29 I HA -0.212 3.958 4.170 -0.000 0.000 0.249 29 I C 2.323 178.575 176.117 0.224 0.000 1.102 29 I CA 1.708 63.075 61.300 0.111 0.000 1.365 29 I CB -1.121 36.856 38.000 -0.038 0.000 1.051 29 I HN 0.588 nan 8.210 nan 0.000 0.420 30 S N -0.108 115.672 115.700 0.134 0.000 2.507 30 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 30 S C 1.354 176.022 174.600 0.113 0.000 0.988 30 S CA 0.997 59.257 58.200 0.100 0.000 0.944 30 S CB -0.693 62.540 63.200 0.055 0.000 0.762 30 S HN 0.523 nan 8.310 nan 0.000 0.526 31 D N -0.035 120.488 120.400 0.204 0.000 2.349 31 D HA 0.206 4.846 4.640 -0.000 0.000 0.215 31 D C -0.455 175.738 176.300 -0.177 0.000 1.016 31 D CA 0.559 54.585 54.000 0.043 0.000 0.870 31 D CB 0.086 40.919 40.800 0.056 0.000 0.917 31 D HN 0.479 nan 8.370 nan 0.000 0.524 32 Y N -1.513 118.860 120.300 0.122 0.000 2.605 32 Y HA 0.354 4.904 4.550 -0.000 0.000 0.343 32 Y C -0.304 175.680 175.900 0.141 0.000 1.036 32 Y CA -1.512 56.668 58.100 0.133 0.000 1.065 32 Y CB 0.620 39.161 38.460 0.134 0.000 1.288 32 Y HN -0.240 nan 8.280 nan 0.000 0.481 33 W N 2.438 123.810 121.300 0.121 0.000 2.137 33 W HA 0.392 5.052 4.660 -0.000 0.000 0.344 33 W C -0.647 175.846 176.519 -0.044 0.000 1.286 33 W CA 0.025 57.370 57.345 0.000 0.000 1.240 33 W CB 0.309 29.697 29.460 -0.120 0.000 1.141 33 W HN 0.030 nan 8.180 nan 0.000 0.579 34 I N 3.899 124.547 120.570 0.131 0.000 2.389 34 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 34 I C -0.110 175.960 176.117 -0.079 0.000 0.999 34 I CA -1.179 60.109 61.300 -0.020 0.000 1.129 34 I CB 0.740 38.711 38.000 -0.048 0.000 1.288 34 I HN 0.346 nan 8.210 nan 0.000 0.444 35 H N 4.531 123.633 119.070 0.053 0.000 2.463 35 H HA 0.284 4.840 4.556 -0.000 0.000 0.332 35 H C -1.155 174.101 175.328 -0.120 0.000 1.127 35 H CA -0.254 55.866 56.048 0.120 0.000 1.238 35 H CB 1.385 31.251 29.762 0.174 0.000 1.478 35 H HN 0.459 nan 8.280 nan 0.000 0.499 36 W N 2.008 123.403 121.300 0.157 0.000 2.376 36 W HA 0.438 5.098 4.660 -0.000 0.000 0.312 36 W C -0.587 175.966 176.519 0.056 0.000 1.060 36 W CA -0.479 56.941 57.345 0.126 0.000 1.221 36 W CB 1.222 30.770 29.460 0.146 0.000 1.281 36 W HN 0.143 nan 8.180 nan 0.000 0.456 37 V N 4.910 125.052 119.914 0.380 0.000 2.540 37 V HA 0.585 4.705 4.120 -0.000 0.000 0.302 37 V C -0.005 176.288 176.094 0.332 0.000 1.035 37 V CA -1.318 61.181 62.300 0.331 0.000 0.873 37 V CB 1.504 33.565 31.823 0.397 0.000 0.992 37 V HN 0.568 nan 8.190 nan 0.000 0.428 38 R N 3.383 123.952 120.500 0.115 0.000 2.778 38 R HA 0.796 5.136 4.340 -0.000 0.000 0.277 38 R C -0.930 175.373 176.300 0.004 0.000 0.977 38 R CA -0.899 55.111 56.100 -0.149 0.000 0.950 38 R CB 2.181 32.039 30.300 -0.738 0.000 1.165 38 R HN 0.664 nan 8.270 nan 0.000 0.474 39 Q N 2.180 121.977 119.800 -0.006 0.000 2.397 39 Q HA 0.436 4.776 4.340 -0.000 0.000 0.260 39 Q C -1.273 174.742 176.000 0.026 0.000 1.002 39 Q CA -0.470 55.379 55.803 0.078 0.000 0.716 39 Q CB 1.925 30.794 28.738 0.220 0.000 1.258 39 Q HN 0.847 nan 8.270 nan 0.000 0.477 40 A N 4.509 127.343 122.820 0.023 0.000 2.406 40 A HA 0.469 4.789 4.320 -0.000 0.000 0.243 40 A C -2.249 175.369 177.584 0.057 0.000 1.082 40 A CA -1.097 50.964 52.037 0.040 0.000 0.786 40 A CB -0.203 18.824 19.000 0.046 0.000 1.029 40 A HN 0.633 nan 8.150 nan 0.000 0.495 41 P HA 0.260 nan 4.420 nan 0.000 0.260 41 P C 0.927 178.266 177.300 0.065 0.000 1.207 41 P CA 1.782 64.924 63.100 0.071 0.000 0.780 41 P CB 0.401 32.155 31.700 0.090 0.000 0.789 42 G N 2.554 111.389 108.800 0.058 0.000 2.225 42 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 42 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 42 G C 0.331 175.257 174.900 0.043 0.000 0.988 42 G CA 0.024 45.154 45.100 0.050 0.000 0.625 42 G HN 0.509 nan 8.290 nan 0.000 0.527 43 K N 0.129 120.557 120.400 0.046 0.000 2.502 43 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 43 K C 1.302 177.927 176.600 0.041 0.000 1.043 43 K CA -0.397 55.915 56.287 0.042 0.000 0.999 43 K CB 0.590 33.117 32.500 0.044 0.000 1.343 43 K HN 0.241 nan 8.250 nan 0.000 0.513 44 G N 0.138 108.962 108.800 0.041 0.000 2.508 44 G HA2 0.353 4.313 3.960 -0.000 0.000 0.278 44 G HA3 0.353 4.313 3.960 -0.000 0.000 0.278 44 G C -0.730 174.206 174.900 0.060 0.000 1.389 44 G CA -0.766 44.358 45.100 0.040 0.000 1.050 44 G HN 0.292 nan 8.290 nan 0.000 0.522 45 L N 0.517 121.780 121.223 0.066 0.000 2.257 45 L HA 0.365 4.705 4.340 -0.000 0.000 0.290 45 L C 0.185 177.133 176.870 0.130 0.000 1.044 45 L CA -0.196 54.710 54.840 0.111 0.000 0.810 45 L CB 1.337 43.463 42.059 0.112 0.000 1.193 45 L HN 0.523 nan 8.230 nan 0.000 0.425 46 E N 3.682 123.967 120.200 0.141 0.000 2.129 46 E HA 0.102 4.452 4.350 -0.000 0.000 0.268 46 E C -1.221 175.510 176.600 0.218 0.000 0.900 46 E CA -0.850 55.644 56.400 0.156 0.000 0.755 46 E CB 1.177 30.939 29.700 0.104 0.000 1.117 46 E HN 0.498 nan 8.360 nan 0.000 0.410 47 W N 5.211 126.549 121.300 0.063 0.000 2.181 47 W HA 0.152 4.812 4.660 -0.000 0.000 0.335 47 W C -0.140 176.466 176.519 0.145 0.000 1.310 47 W CA 0.080 57.473 57.345 0.080 0.000 1.226 47 W CB 1.093 30.537 29.460 -0.028 0.000 1.155 47 W HN 0.370 nan 8.180 nan 0.000 0.565 48 V N 4.215 123.753 119.914 -0.627 0.000 3.250 48 V HA 0.514 4.634 4.120 -0.000 0.000 0.240 48 V C 0.348 175.874 176.094 -0.947 0.000 1.275 48 V CA 0.711 62.710 62.300 -0.502 0.000 1.206 48 V CB 0.107 31.940 31.823 0.017 0.000 0.976 48 V HN 0.786 nan 8.190 nan 0.000 0.467 49 A N -1.437 120.641 122.820 -1.237 0.000 2.597 49 A HA 0.786 5.106 4.320 -0.000 0.000 0.292 49 A C -0.549 177.081 177.584 0.077 0.000 1.057 49 A CA 0.138 51.826 52.037 -0.582 0.000 0.674 49 A CB 1.303 20.285 19.000 -0.031 0.000 1.278 49 A HN 0.694 nan 8.150 nan 0.000 0.416 50 G N -0.151 108.943 108.800 0.490 0.000 2.733 50 G HA2 0.707 4.667 3.960 -0.000 0.000 0.297 50 G HA3 0.707 4.667 3.960 -0.000 0.000 0.297 50 G C -1.119 174.039 174.900 0.432 0.000 1.422 50 G CA -0.329 45.187 45.100 0.693 0.000 0.942 50 G HN 1.401 nan 8.290 nan 0.000 0.510 51 I N -0.540 120.168 120.570 0.231 0.000 2.493 51 I HA 0.595 4.765 4.170 -0.000 0.000 0.298 51 I C 0.486 176.416 176.117 -0.313 0.000 0.998 51 I CA -0.799 60.496 61.300 -0.007 0.000 1.137 51 I CB 1.943 39.957 38.000 0.024 0.000 1.310 51 I HN 0.269 nan 8.210 nan 0.000 0.445 52 T N 5.189 119.405 114.554 -0.563 0.000 2.860 52 T HA 0.228 4.578 4.350 -0.000 0.000 0.299 52 T C -2.296 172.165 174.700 -0.398 0.000 1.045 52 T CA -0.558 61.025 62.100 -0.862 0.000 1.071 52 T CB 0.169 68.743 68.868 -0.489 0.000 0.985 52 T HN 0.450 nan 8.240 nan 0.000 0.537 53 P HA 0.151 nan 4.420 nan 0.000 0.266 53 P C 0.363 177.617 177.300 -0.076 0.000 1.193 53 P CA 0.639 63.670 63.100 -0.115 0.000 0.770 53 P CB 0.119 31.761 31.700 -0.097 0.000 0.836 54 A N 2.918 125.724 122.820 -0.023 0.000 2.910 54 A HA -0.135 4.185 4.320 -0.000 0.000 0.267 54 A C 1.452 179.027 177.584 -0.014 0.000 1.310 54 A CA 1.524 53.556 52.037 -0.008 0.000 0.934 54 A CB -2.513 16.485 19.000 -0.004 0.000 1.057 54 A HN 1.147 nan 8.150 nan 0.000 0.742 55 G N -2.509 106.271 108.800 -0.033 0.000 2.249 55 G HA2 0.015 3.975 3.960 -0.000 0.000 0.273 55 G HA3 0.015 3.975 3.960 -0.000 0.000 0.273 55 G C 1.736 176.614 174.900 -0.037 0.000 1.036 55 G CA 1.182 46.261 45.100 -0.034 0.000 0.824 55 G HN 2.234 nan 8.290 nan 0.000 0.504 56 G N -1.478 107.301 108.800 -0.035 0.000 2.484 56 G HA2 0.288 4.248 3.960 -0.000 0.000 0.218 56 G HA3 0.288 4.248 3.960 -0.000 0.000 0.218 56 G C 0.415 175.368 174.900 0.088 0.000 1.130 56 G CA 1.260 46.372 45.100 0.020 0.000 0.784 56 G HN 0.736 nan 8.290 nan 0.000 0.543 57 Y N -2.066 118.145 120.300 -0.148 0.000 2.656 57 Y HA 0.523 5.073 4.550 -0.000 0.000 0.334 57 Y C -0.961 174.791 175.900 -0.246 0.000 1.179 57 Y CA -0.783 57.202 58.100 -0.192 0.000 1.050 57 Y CB 1.973 40.339 38.460 -0.156 0.000 1.308 57 Y HN -0.117 nan 8.280 nan 0.000 0.456 58 T N 2.615 116.921 114.554 -0.415 0.000 2.886 58 T HA 0.647 4.997 4.350 -0.000 0.000 0.292 58 T C -2.044 172.367 174.700 -0.482 0.000 1.012 58 T CA -0.440 61.467 62.100 -0.322 0.000 0.982 58 T CB 0.515 69.231 68.868 -0.254 0.000 1.018 58 T HN 0.393 nan 8.240 nan 0.000 0.451 59 Y N 1.857 122.147 120.300 -0.017 0.000 2.524 59 Y HA 0.666 5.216 4.550 -0.000 0.000 0.347 59 Y C -0.984 174.880 175.900 -0.060 0.000 1.005 59 Y CA -1.036 57.187 58.100 0.206 0.000 1.025 59 Y CB 1.739 40.545 38.460 0.577 0.000 1.275 59 Y HN 0.581 nan 8.280 nan 0.000 0.460 60 Y N 0.344 120.986 120.300 0.569 0.000 2.457 60 Y HA 0.682 5.232 4.550 -0.000 0.000 0.343 60 Y C -0.020 176.069 175.900 0.316 0.000 0.994 60 Y CA -1.552 56.699 58.100 0.251 0.000 1.031 60 Y CB 1.860 40.398 38.460 0.131 0.000 1.246 60 Y HN 0.750 nan 8.280 nan 0.000 0.449 61 A N 1.629 124.604 122.820 0.260 0.000 2.462 61 A HA 0.095 4.415 4.320 -0.000 0.000 0.243 61 A C 0.776 178.475 177.584 0.193 0.000 1.076 61 A CA -0.221 52.010 52.037 0.325 0.000 0.773 61 A CB 0.150 19.265 19.000 0.191 0.000 1.010 61 A HN 0.901 nan 8.150 nan 0.000 0.493 62 D N 1.507 122.016 120.400 0.181 0.000 2.190 62 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 62 D C 2.137 178.449 176.300 0.020 0.000 0.992 62 D CA 2.084 56.143 54.000 0.099 0.000 0.854 62 D CB -0.247 40.608 40.800 0.092 0.000 0.936 62 D HN 0.700 nan 8.370 nan 0.000 0.462 63 S N -0.844 114.859 115.700 0.006 0.000 2.595 63 S HA -0.005 4.465 4.470 -0.000 0.000 0.235 63 S C 1.577 176.067 174.600 -0.183 0.000 0.974 63 S CA 0.224 58.391 58.200 -0.056 0.000 0.942 63 S CB 0.379 63.563 63.200 -0.026 0.000 0.766 63 S HN 0.117 nan 8.310 nan 0.000 0.536 64 V N -0.520 119.260 119.914 -0.223 0.000 3.332 64 V HA 0.239 4.359 4.120 -0.000 0.000 0.263 64 V C 0.435 176.320 176.094 -0.348 0.000 1.562 64 V CA -0.331 61.673 62.300 -0.494 0.000 1.040 64 V CB 0.254 31.714 31.823 -0.604 0.000 0.857 64 V HN 0.238 nan 8.190 nan 0.000 0.428 65 K N 1.430 121.732 120.400 -0.164 0.000 2.440 65 K HA 0.139 4.459 4.320 -0.000 0.000 0.275 65 K C 1.232 177.706 176.600 -0.211 0.000 1.082 65 K CA 1.252 57.435 56.287 -0.173 0.000 1.135 65 K CB -0.061 32.426 32.500 -0.022 0.000 0.864 65 K HN 0.621 nan 8.250 nan 0.000 0.479 66 G N 3.581 112.202 108.800 -0.299 0.000 2.175 66 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 66 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 66 G C 0.835 175.651 174.900 -0.139 0.000 0.982 66 G CA 0.287 45.272 45.100 -0.191 0.000 0.641 66 G HN 0.680 nan 8.290 nan 0.000 0.527 67 R N -1.438 118.973 120.500 -0.148 0.000 2.225 67 R HA 0.379 4.719 4.340 -0.000 0.000 0.194 67 R C 0.290 176.735 176.300 0.242 0.000 0.949 67 R CA 0.248 56.349 56.100 0.001 0.000 1.088 67 R CB 0.372 30.646 30.300 -0.043 0.000 1.106 67 R HN 0.248 nan 8.270 nan 0.000 0.566 68 F N 0.933 120.772 119.950 -0.185 0.000 2.483 68 F HA 0.445 4.972 4.527 -0.000 0.000 0.329 68 F C 0.315 176.020 175.800 -0.157 0.000 1.064 68 F CA -1.176 56.745 58.000 -0.132 0.000 0.986 68 F CB 1.737 40.714 39.000 -0.038 0.000 1.218 68 F HN -0.299 nan 8.300 nan 0.000 0.484 69 T N 3.319 117.975 114.554 0.170 0.000 2.879 69 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 69 T C -0.654 174.204 174.700 0.263 0.000 0.993 69 T CA -0.405 61.837 62.100 0.236 0.000 0.975 69 T CB 1.717 70.640 68.868 0.092 0.000 0.981 69 T HN 0.477 nan 8.240 nan 0.000 0.439 70 I N 2.563 123.360 120.570 0.378 0.000 2.359 70 I HA 0.702 4.872 4.170 -0.000 0.000 0.294 70 I C -0.077 176.175 176.117 0.225 0.000 0.987 70 I CA 0.237 61.699 61.300 0.268 0.000 1.225 70 I CB 1.082 39.247 38.000 0.274 0.000 1.366 70 I HN 0.639 nan 8.210 nan 0.000 0.466 71 S N 4.633 120.487 115.700 0.256 0.000 2.790 71 S HA 0.962 5.432 4.470 -0.000 0.000 0.292 71 S C -1.522 173.240 174.600 0.270 0.000 1.197 71 S CA -0.103 58.229 58.200 0.220 0.000 0.851 71 S CB 1.722 65.033 63.200 0.185 0.000 1.217 71 S HN 0.900 nan 8.310 nan 0.000 0.526 72 A N 0.880 123.844 122.820 0.240 0.000 2.610 72 A HA 0.660 4.980 4.320 -0.000 0.000 0.291 72 A C -2.229 175.491 177.584 0.228 0.000 1.086 72 A CA -0.406 51.752 52.037 0.202 0.000 0.677 72 A CB 1.720 20.765 19.000 0.076 0.000 1.278 72 A HN 0.627 nan 8.150 nan 0.000 0.414 73 D N 0.957 121.486 120.400 0.215 0.000 2.454 73 D HA 0.363 5.003 4.640 -0.000 0.000 0.247 73 D C 1.289 177.634 176.300 0.075 0.000 1.129 73 D CA 0.395 54.504 54.000 0.181 0.000 0.877 73 D CB 1.159 42.137 40.800 0.297 0.000 1.082 73 D HN 0.527 nan 8.370 nan 0.000 0.537 74 T N 0.295 114.878 114.554 0.047 0.000 2.759 74 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 74 T C 1.879 176.582 174.700 0.006 0.000 1.042 74 T CA 1.576 63.685 62.100 0.016 0.000 1.140 74 T CB -0.277 68.601 68.868 0.018 0.000 0.864 74 T HN 0.328 nan 8.240 nan 0.000 0.455 75 S N 1.934 117.646 115.700 0.020 0.000 2.419 75 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 75 S C 1.691 176.295 174.600 0.007 0.000 1.016 75 S CA 0.723 58.931 58.200 0.013 0.000 0.974 75 S CB -0.415 62.797 63.200 0.019 0.000 0.786 75 S HN 0.688 nan 8.310 nan 0.000 0.492 76 K N 0.538 120.947 120.400 0.015 0.000 2.387 76 K HA 0.262 4.582 4.320 -0.000 0.000 0.203 76 K C 0.242 176.811 176.600 -0.050 0.000 1.030 76 K CA 0.085 56.373 56.287 0.002 0.000 1.099 76 K CB 0.021 32.551 32.500 0.050 0.000 0.863 76 K HN 0.320 nan 8.250 nan 0.000 0.529 77 N N 2.032 120.692 118.700 -0.067 0.000 2.707 77 N HA -0.151 4.589 4.740 -0.000 0.000 0.253 77 N C -1.628 173.776 175.510 -0.176 0.000 0.998 77 N CA 0.991 53.963 53.050 -0.130 0.000 0.751 77 N CB -0.936 37.448 38.487 -0.171 0.000 0.920 77 N HN 0.105 nan 8.380 nan 0.000 0.539 78 T N -0.171 114.280 114.554 -0.171 0.000 2.879 78 T HA 0.758 5.108 4.350 -0.000 0.000 0.290 78 T C -0.129 174.291 174.700 -0.467 0.000 0.993 78 T CA 0.008 61.922 62.100 -0.310 0.000 0.975 78 T CB 1.633 70.308 68.868 -0.323 0.000 0.981 78 T HN 0.409 nan 8.240 nan 0.000 0.439 79 A N 2.878 125.459 122.820 -0.399 0.000 2.282 79 A HA 0.899 5.219 4.320 -0.000 0.000 0.319 79 A C -1.462 175.941 177.584 -0.301 0.000 1.121 79 A CA -0.477 51.418 52.037 -0.237 0.000 0.836 79 A CB 0.580 19.561 19.000 -0.032 0.000 1.146 79 A HN 0.785 nan 8.150 nan 0.000 0.494 80 Y N -1.054 119.453 120.300 0.345 0.000 2.581 80 Y HA 0.612 5.162 4.550 -0.000 0.000 0.345 80 Y C -0.666 175.322 175.900 0.147 0.000 1.036 80 Y CA -0.819 57.435 58.100 0.256 0.000 1.042 80 Y CB 2.183 40.689 38.460 0.076 0.000 1.289 80 Y HN 0.546 nan 8.280 nan 0.000 0.471 81 L N 2.613 123.724 121.223 -0.186 0.000 2.415 81 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 81 L C -0.960 175.637 176.870 -0.456 0.000 0.984 81 L CA -0.603 53.890 54.840 -0.578 0.000 0.853 81 L CB 1.291 42.435 42.059 -1.525 0.000 1.215 81 L HN 0.666 nan 8.230 nan 0.000 0.419 82 Q N 4.807 124.450 119.800 -0.261 0.000 2.288 82 Q HA 0.531 4.871 4.340 -0.000 0.000 0.258 82 Q C -1.303 174.466 176.000 -0.385 0.000 0.957 82 Q CA 0.511 56.154 55.803 -0.267 0.000 0.919 82 Q CB 1.023 29.674 28.738 -0.144 0.000 1.185 82 Q HN 0.671 nan 8.270 nan 0.000 0.408 83 M N 4.545 123.847 119.600 -0.496 0.000 2.043 83 M HA 0.449 4.929 4.480 -0.000 0.000 0.322 83 M C -0.925 175.235 176.300 -0.233 0.000 0.962 83 M CA -0.554 54.345 55.300 -0.669 0.000 0.927 83 M CB 1.253 33.224 32.600 -1.047 0.000 1.466 83 M HN 0.530 nan 8.290 nan 0.000 0.412 84 N N 0.828 119.520 118.700 -0.012 0.000 2.443 84 N HA 0.404 5.144 4.740 -0.000 0.000 0.293 84 N C -0.273 175.292 175.510 0.092 0.000 1.159 84 N CA -0.353 52.710 53.050 0.021 0.000 0.904 84 N CB 1.758 40.249 38.487 0.007 0.000 1.214 84 N HN 0.648 nan 8.380 nan 0.000 0.513 85 S N -0.136 115.591 115.700 0.045 0.000 3.628 85 S HA -0.179 4.291 4.470 -0.000 0.000 0.373 85 S C 0.213 174.864 174.600 0.085 0.000 0.968 85 S CA 0.095 58.324 58.200 0.048 0.000 1.215 85 S CB -1.630 61.589 63.200 0.032 0.000 0.912 85 S HN 0.415 nan 8.310 nan 0.000 0.495 86 L N 1.232 122.507 121.223 0.086 0.000 2.453 86 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 86 L C 1.171 178.096 176.870 0.091 0.000 1.182 86 L CA 0.540 55.452 54.840 0.120 0.000 0.858 86 L CB 0.331 42.431 42.059 0.068 0.000 1.120 86 L HN 0.338 nan 8.230 nan 0.000 0.474 87 R N 1.827 122.391 120.500 0.106 0.000 2.668 87 R HA 0.467 4.807 4.340 -0.000 0.000 0.279 87 R C 0.901 177.256 176.300 0.092 0.000 0.976 87 R CA -0.293 55.853 56.100 0.077 0.000 0.978 87 R CB 1.413 31.747 30.300 0.057 0.000 1.133 87 R HN 0.764 nan 8.270 nan 0.000 0.484 88 A N 2.085 124.951 122.820 0.077 0.000 1.915 88 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 88 A C 1.663 179.307 177.584 0.099 0.000 1.198 88 A CA 2.118 54.207 52.037 0.086 0.000 0.647 88 A CB -0.583 18.457 19.000 0.067 0.000 0.825 88 A HN 0.884 nan 8.150 nan 0.000 0.456 89 E N -0.004 120.248 120.200 0.086 0.000 2.510 89 E HA -0.181 4.169 4.350 -0.000 0.000 0.202 89 E C 0.170 176.842 176.600 0.120 0.000 1.072 89 E CA 1.178 57.630 56.400 0.088 0.000 0.883 89 E CB -0.506 29.231 29.700 0.062 0.000 0.818 89 E HN 0.617 nan 8.360 nan 0.000 0.548 90 D N 1.414 121.912 120.400 0.164 0.000 2.347 90 D HA -0.019 4.621 4.640 -0.000 0.000 0.213 90 D C 0.005 176.489 176.300 0.307 0.000 0.985 90 D CA 0.407 54.569 54.000 0.272 0.000 0.879 90 D CB -0.052 40.955 40.800 0.345 0.000 0.919 90 D HN 0.056 nan 8.370 nan 0.000 0.526 91 T N 1.716 116.396 114.554 0.211 0.000 2.778 91 T HA 0.319 4.669 4.350 -0.000 0.000 0.282 91 T C 0.229 175.036 174.700 0.178 0.000 0.983 91 T CA 0.210 62.428 62.100 0.196 0.000 1.193 91 T CB 0.339 69.300 68.868 0.155 0.000 0.938 91 T HN 0.159 nan 8.240 nan 0.000 0.523 92 A N 3.439 126.390 122.820 0.219 0.000 2.544 92 A HA 0.612 4.932 4.320 -0.000 0.000 0.291 92 A C -0.961 176.697 177.584 0.123 0.000 1.055 92 A CA -0.795 51.291 52.037 0.082 0.000 0.651 92 A CB 0.908 19.816 19.000 -0.154 0.000 1.296 92 A HN 0.526 nan 8.150 nan 0.000 0.431 93 V N 1.266 121.182 119.914 0.004 0.000 2.461 93 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 93 V C -1.065 174.933 176.094 -0.160 0.000 1.047 93 V CA 0.168 62.435 62.300 -0.054 0.000 0.955 93 V CB 0.377 32.102 31.823 -0.163 0.000 0.988 93 V HN 0.629 nan 8.190 nan 0.000 0.471 94 Y N 4.635 124.853 120.300 -0.138 0.000 2.328 94 Y HA 0.563 5.113 4.550 -0.000 0.000 0.337 94 Y C -0.212 175.692 175.900 0.008 0.000 1.008 94 Y CA -0.663 57.464 58.100 0.044 0.000 1.129 94 Y CB 1.118 39.663 38.460 0.142 0.000 1.185 94 Y HN 0.525 nan 8.280 nan 0.000 0.476 95 Y N 1.887 122.474 120.300 0.477 0.000 2.409 95 Y HA 0.535 5.085 4.550 -0.000 0.000 0.339 95 Y C 0.311 176.343 175.900 0.221 0.000 1.033 95 Y CA -1.176 57.164 58.100 0.401 0.000 1.094 95 Y CB 1.271 40.054 38.460 0.539 0.000 1.210 95 Y HN 0.709 nan 8.280 nan 0.000 0.456 96 c N 0.790 119.394 118.600 0.007 0.000 2.358 96 c HA 1.024 5.594 4.570 -0.000 0.000 0.354 96 c C -0.096 173.820 174.090 -0.291 0.000 1.183 96 c CA -0.665 55.355 56.329 -0.514 0.000 2.150 96 c CB 0.428 42.265 42.510 -1.121 0.000 2.361 96 c HN 1.036 nan 8.230 nan 0.000 0.535 97 A N 2.040 124.610 122.820 -0.417 0.000 2.606 97 A HA 0.896 5.216 4.320 -0.000 0.000 0.293 97 A C -0.745 176.687 177.584 -0.253 0.000 1.082 97 A CA -0.905 50.823 52.037 -0.516 0.000 0.685 97 A CB 1.166 19.440 19.000 -1.209 0.000 1.284 97 A HN 1.190 nan 8.150 nan 0.000 0.408 98 R N 0.020 120.410 120.500 -0.184 0.000 2.532 98 R HA 0.859 5.199 4.340 -0.000 0.000 0.295 98 R C -1.393 174.980 176.300 0.122 0.000 0.968 98 R CA -0.400 55.678 56.100 -0.038 0.000 0.916 98 R CB 1.329 31.471 30.300 -0.263 0.000 1.124 98 R HN 0.775 nan 8.270 nan 0.000 0.463 99 F N 2.089 122.092 119.950 0.089 0.000 2.619 99 F HA 0.639 5.166 4.527 -0.000 0.000 0.308 99 F C -1.762 174.099 175.800 0.101 0.000 1.097 99 F CA -0.800 57.215 58.000 0.026 0.000 0.953 99 F CB 2.277 41.228 39.000 -0.082 0.000 1.287 99 F HN 0.423 nan 8.300 nan 0.000 0.446 100 V N 5.545 124.906 119.914 -0.921 0.000 3.114 100 V HA 0.349 4.469 4.120 -0.000 0.000 0.308 100 V C -0.463 174.946 176.094 -1.143 0.000 1.168 100 V CA -0.485 61.419 62.300 -0.661 0.000 1.015 100 V CB 2.372 34.004 31.823 -0.319 0.000 1.050 100 V HN 0.795 nan 8.190 nan 0.000 0.433 101 F N 2.320 121.935 119.950 -0.559 0.000 2.780 101 F HA 0.301 4.828 4.527 -0.000 0.000 0.299 101 F C 0.858 176.589 175.800 -0.116 0.000 1.146 101 F CA 0.262 58.058 58.000 -0.340 0.000 1.428 101 F CB 0.074 38.967 39.000 -0.179 0.000 1.115 101 F HN 0.314 nan 8.300 nan 0.000 0.583 102 F N 0.616 120.614 119.950 0.081 0.000 2.444 102 F HA 0.167 4.694 4.527 -0.000 0.000 0.331 102 F C 0.650 176.516 175.800 0.110 0.000 1.167 102 F CA -1.205 56.850 58.000 0.093 0.000 1.262 102 F CB 0.291 39.293 39.000 0.004 0.000 1.196 102 F HN -0.358 nan 8.300 nan 0.000 0.583 103 L N 3.757 125.183 121.223 0.338 0.000 2.615 103 L HA -0.090 4.250 4.340 -0.000 0.000 0.284 103 L C -1.209 175.662 176.870 0.001 0.000 1.237 103 L CA -0.752 54.129 54.840 0.067 0.000 0.905 103 L CB -0.018 42.059 42.059 0.031 0.000 1.149 103 L HN 0.484 nan 8.230 nan 0.000 0.499 104 P HA -0.021 nan 4.420 nan 0.000 0.257 104 P C -0.260 176.704 177.300 -0.560 0.000 1.281 104 P CA -0.271 62.629 63.100 -0.333 0.000 0.826 104 P CB -0.068 31.506 31.700 -0.210 0.000 1.237 105 Y N -1.893 118.324 120.300 -0.138 0.000 2.967 105 Y HA -0.078 4.472 4.550 -0.000 0.000 0.208 105 Y C -0.152 175.793 175.900 0.074 0.000 1.214 105 Y CA -0.245 57.692 58.100 -0.271 0.000 0.915 105 Y CB -2.691 35.728 38.460 -0.070 0.000 1.218 105 Y HN 0.344 nan 8.280 nan 0.000 0.472 106 A N 1.289 124.162 122.820 0.088 0.000 2.567 106 A HA 0.873 5.193 4.320 -0.000 0.000 0.289 106 A C -0.401 177.321 177.584 0.229 0.000 1.177 106 A CA -1.296 50.873 52.037 0.220 0.000 0.694 106 A CB 1.032 20.068 19.000 0.059 0.000 1.292 106 A HN 0.389 nan 8.150 nan 0.000 0.425 107 M N 2.225 121.926 119.600 0.168 0.000 2.365 107 M HA 0.186 4.666 4.480 -0.000 0.000 0.350 107 M C -0.175 176.172 176.300 0.079 0.000 1.274 107 M CA -0.422 54.902 55.300 0.040 0.000 1.252 107 M CB 0.326 32.798 32.600 -0.213 0.000 1.297 107 M HN 0.808 nan 8.290 nan 0.000 0.438 108 D N 1.107 121.509 120.400 0.003 0.000 2.162 108 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 108 D C -0.303 175.829 176.300 -0.280 0.000 0.967 108 D CA 1.345 55.279 54.000 -0.110 0.000 0.840 108 D CB -0.076 40.651 40.800 -0.122 0.000 0.972 108 D HN 0.367 nan 8.370 nan 0.000 0.482 109 Y N -1.168 119.112 120.300 -0.033 0.000 2.376 109 Y HA 0.462 5.012 4.550 -0.000 0.000 0.340 109 Y C -0.743 175.155 175.900 -0.003 0.000 0.965 109 Y CA -1.228 56.885 58.100 0.022 0.000 1.078 109 Y CB 1.385 39.777 38.460 -0.114 0.000 1.193 109 Y HN -0.195 nan 8.280 nan 0.000 0.452 110 W N 0.845 122.198 121.300 0.088 0.000 2.799 110 W HA 0.713 5.373 4.660 -0.000 0.000 0.349 110 W C 0.391 176.976 176.519 0.111 0.000 1.100 110 W CA -1.154 56.230 57.345 0.066 0.000 1.174 110 W CB 1.286 30.739 29.460 -0.013 0.000 1.427 110 W HN 0.682 nan 8.180 nan 0.000 0.547 111 G N 0.363 109.381 108.800 0.364 0.000 2.621 111 G HA2 0.301 4.261 3.960 -0.000 0.000 0.271 111 G HA3 0.301 4.261 3.960 -0.000 0.000 0.271 111 G C 0.100 175.236 174.900 0.394 0.000 1.236 111 G CA -0.400 44.876 45.100 0.293 0.000 0.958 111 G HN 0.517 nan 8.290 nan 0.000 0.512 112 Q N -0.704 119.265 119.800 0.282 0.000 2.432 112 Q HA 0.383 4.723 4.340 -0.000 0.000 0.205 112 Q C 1.110 177.278 176.000 0.279 0.000 0.945 112 Q CA 0.415 56.382 55.803 0.273 0.000 0.924 112 Q CB -0.106 28.727 28.738 0.158 0.000 1.016 112 Q HN 1.407 nan 8.270 nan 0.000 0.503 113 G N 0.187 109.083 108.800 0.160 0.000 2.719 113 G HA2 0.013 3.973 3.960 -0.000 0.000 0.686 113 G HA3 0.013 3.973 3.960 -0.000 0.000 0.686 113 G C -0.473 174.400 174.900 -0.045 0.000 1.201 113 G CA -0.500 44.467 45.100 -0.221 0.000 0.768 113 G HN 0.402 nan 8.290 nan 0.000 0.629 114 T N 0.147 114.698 114.554 -0.004 0.000 2.876 114 T HA 0.705 5.055 4.350 -0.000 0.000 0.289 114 T C 0.223 174.945 174.700 0.036 0.000 1.014 114 T CA -0.906 61.209 62.100 0.025 0.000 0.986 114 T CB 2.347 71.243 68.868 0.047 0.000 1.021 114 T HN 0.952 nan 8.240 nan 0.000 0.458 115 L N 2.993 124.225 121.223 0.016 0.000 2.313 115 L HA 0.502 4.842 4.340 -0.000 0.000 0.282 115 L C -0.921 175.967 176.870 0.030 0.000 1.092 115 L CA -0.572 54.288 54.840 0.034 0.000 0.831 115 L CB 0.792 42.851 42.059 -0.000 0.000 1.159 115 L HN 0.556 nan 8.230 nan 0.000 0.442 116 V N 3.771 123.741 119.914 0.094 0.000 2.384 116 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 116 V C 0.182 176.331 176.094 0.092 0.000 1.020 116 V CA -0.438 61.883 62.300 0.036 0.000 0.850 116 V CB 1.885 33.661 31.823 -0.078 0.000 0.987 116 V HN 0.817 nan 8.190 nan 0.000 0.436 117 T N 4.296 118.879 114.554 0.048 0.000 2.841 117 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 117 T C -1.089 173.669 174.700 0.097 0.000 0.991 117 T CA -0.463 61.686 62.100 0.081 0.000 0.966 117 T CB 1.463 70.354 68.868 0.038 0.000 0.962 117 T HN 0.304 nan 8.240 nan 0.000 0.438 118 V N 4.713 124.705 119.914 0.131 0.000 2.326 118 V HA 0.775 4.895 4.120 -0.000 0.000 0.281 118 V C 0.077 176.261 176.094 0.150 0.000 1.015 118 V CA -0.510 61.863 62.300 0.120 0.000 0.823 118 V CB 0.777 32.664 31.823 0.106 0.000 1.009 118 V HN 1.064 nan 8.190 nan 0.000 0.436 119 S N 2.905 118.706 115.700 0.168 0.000 2.565 119 S HA 0.422 4.892 4.470 -0.000 0.000 0.269 119 S C 0.657 175.327 174.600 0.117 0.000 1.153 119 S CA 0.177 58.475 58.200 0.163 0.000 0.835 119 S CB 2.210 65.588 63.200 0.296 0.000 1.122 119 S HN 0.895 nan 8.310 nan 0.000 0.462 120 S N 1.479 117.207 115.700 0.046 0.000 2.575 120 S HA 0.498 4.968 4.470 -0.000 0.000 0.215 120 S C 0.727 175.322 174.600 -0.008 0.000 0.966 120 S CA 0.163 58.376 58.200 0.022 0.000 0.911 120 S CB -0.213 62.988 63.200 0.001 0.000 0.780 120 S HN 1.158 nan 8.310 nan 0.000 0.514 121 A N 1.717 124.498 122.820 -0.064 0.000 2.340 121 A HA 0.688 5.008 4.320 -0.000 0.000 0.268 121 A C 0.463 178.056 177.584 0.015 0.000 1.100 121 A CA -0.538 51.394 52.037 -0.175 0.000 0.803 121 A CB 0.436 19.081 19.000 -0.592 0.000 1.043 121 A HN 0.398 nan 8.150 nan 0.000 0.488 122 S N 0.488 116.206 115.700 0.031 0.000 2.632 122 S HA 0.365 4.835 4.470 -0.000 0.000 0.267 122 S C 0.597 175.365 174.600 0.280 0.000 1.276 122 S CA -0.446 57.836 58.200 0.136 0.000 0.998 122 S CB 0.647 63.894 63.200 0.078 0.000 0.953 122 S HN 0.773 nan 8.310 nan 0.000 0.547 123 T N 2.557 117.269 114.554 0.263 0.000 2.937 123 T HA 0.173 4.523 4.350 -0.000 0.000 0.316 123 T C 0.071 174.933 174.700 0.271 0.000 1.079 123 T CA 0.371 62.645 62.100 0.290 0.000 1.131 123 T CB 0.000 68.967 68.868 0.164 0.000 1.000 123 T HN 0.429 nan 8.240 nan 0.000 0.549 124 K N 0.858 121.465 120.400 0.346 0.000 2.571 124 K HA 0.418 4.738 4.320 -0.000 0.000 0.252 124 K C -0.093 176.687 176.600 0.301 0.000 0.956 124 K CA -0.565 55.882 56.287 0.267 0.000 0.822 124 K CB 1.549 34.180 32.500 0.217 0.000 1.286 124 K HN 0.798 nan 8.250 nan 0.000 0.439 125 G N 3.471 112.408 108.800 0.228 0.000 2.569 125 G HA2 0.344 4.304 3.960 -0.000 0.000 0.249 125 G HA3 0.344 4.304 3.960 -0.000 0.000 0.249 125 G C -2.471 172.467 174.900 0.063 0.000 1.216 125 G CA -0.785 44.420 45.100 0.175 0.000 0.845 125 G HN 0.316 nan 8.290 nan 0.000 0.568 126 P HA 0.258 nan 4.420 nan 0.000 0.281 126 P C -0.382 176.863 177.300 -0.093 0.000 1.249 126 P CA -0.502 62.585 63.100 -0.022 0.000 0.810 126 P CB 1.460 33.086 31.700 -0.123 0.000 1.008 127 S N 0.485 116.105 115.700 -0.133 0.000 2.537 127 S HA 0.449 4.919 4.470 -0.000 0.000 0.275 127 S C 0.127 174.354 174.600 -0.621 0.000 1.272 127 S CA -0.723 57.253 58.200 -0.373 0.000 1.050 127 S CB 0.650 63.634 63.200 -0.360 0.000 0.961 127 S HN 0.252 nan 8.310 nan 0.000 0.496 128 V N 3.336 122.830 119.914 -0.701 0.000 2.417 128 V HA 0.561 4.681 4.120 -0.000 0.000 0.291 128 V C -1.083 174.619 176.094 -0.654 0.000 1.024 128 V CA -0.590 61.387 62.300 -0.539 0.000 0.861 128 V CB 0.533 32.191 31.823 -0.275 0.000 0.985 128 V HN 0.790 nan 8.190 nan 0.000 0.436 129 F N 5.400 125.368 119.950 0.029 0.000 2.546 129 F HA 0.674 5.201 4.527 -0.000 0.000 0.320 129 F C -2.262 173.573 175.800 0.058 0.000 1.076 129 F CA -2.910 55.114 58.000 0.040 0.000 0.928 129 F CB 1.988 41.014 39.000 0.043 0.000 1.189 129 F HN 0.274 nan 8.300 nan 0.000 0.465 130 P HA 0.297 nan 4.420 nan 0.000 0.278 130 P C -0.996 176.419 177.300 0.191 0.000 1.238 130 P CA -0.208 63.014 63.100 0.204 0.000 0.794 130 P CB 1.260 33.063 31.700 0.170 0.000 0.955 131 L N 1.875 123.212 121.223 0.190 0.000 2.337 131 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 131 L C 0.550 177.492 176.870 0.120 0.000 1.018 131 L CA -0.754 54.173 54.840 0.146 0.000 0.876 131 L CB 1.007 43.159 42.059 0.155 0.000 1.236 131 L HN 0.346 nan 8.230 nan 0.000 0.436 132 A N 4.790 127.668 122.820 0.095 0.000 2.331 132 A HA 0.704 5.024 4.320 -0.000 0.000 0.283 132 A C -2.161 175.454 177.584 0.051 0.000 1.142 132 A CA -1.227 50.858 52.037 0.080 0.000 0.812 132 A CB -0.074 18.971 19.000 0.076 0.000 1.074 132 A HN 0.414 nan 8.150 nan 0.000 0.497 133 P HA 0.094 nan 4.420 nan 0.000 0.264 133 P C 0.272 177.586 177.300 0.024 0.000 1.193 133 P CA 0.227 63.338 63.100 0.019 0.000 0.763 133 P CB 0.930 32.636 31.700 0.010 0.000 0.810 134 S N 2.236 117.946 115.700 0.018 0.000 2.623 134 S HA 0.514 4.984 4.470 -0.000 0.000 0.278 134 S C 0.320 174.928 174.600 0.014 0.000 1.148 134 S CA 0.032 58.242 58.200 0.017 0.000 1.028 134 S CB 0.240 63.448 63.200 0.014 0.000 1.145 134 S HN 0.616 nan 8.310 nan 0.000 0.523 142 T N 0.125 114.671 114.554 -0.013 0.000 2.887 142 T HA 0.812 5.162 4.350 -0.000 0.000 0.288 142 T C -0.295 174.388 174.700 -0.029 0.000 1.021 142 T CA 0.169 62.254 62.100 -0.024 0.000 1.000 142 T CB 2.180 71.030 68.868 -0.031 0.000 1.034 142 T HN 1.345 nan 8.240 nan 0.000 0.467 143 A N 1.366 124.159 122.820 -0.046 0.000 2.340 143 A HA 0.915 5.235 4.320 -0.000 0.000 0.331 143 A C -0.159 177.373 177.584 -0.087 0.000 1.140 143 A CA -1.027 50.980 52.037 -0.050 0.000 0.801 143 A CB 0.975 19.951 19.000 -0.039 0.000 1.234 143 A HN 1.311 nan 8.150 nan 0.000 0.469 144 A N 1.208 123.987 122.820 -0.068 0.000 2.318 144 A HA 0.741 5.061 4.320 -0.000 0.000 0.324 144 A C -0.569 176.962 177.584 -0.088 0.000 1.170 144 A CA -0.421 51.565 52.037 -0.085 0.000 0.810 144 A CB 0.276 19.259 19.000 -0.029 0.000 1.198 144 A HN 1.881 nan 8.150 nan 0.000 0.484 145 L N 0.161 121.289 121.223 -0.158 0.000 2.415 145 L HA 1.080 5.420 4.340 -0.000 0.000 0.256 145 L C 0.016 176.826 176.870 -0.100 0.000 1.010 145 L CA -0.157 54.615 54.840 -0.114 0.000 0.826 145 L CB 1.711 43.677 42.059 -0.156 0.000 1.405 145 L HN 0.998 nan 8.230 nan 0.000 0.410 146 G N -1.040 107.836 108.800 0.127 0.000 2.753 146 G HA2 0.613 4.573 3.960 -0.000 0.000 0.303 146 G HA3 0.613 4.573 3.960 -0.000 0.000 0.303 146 G C -1.932 173.287 174.900 0.532 0.000 1.242 146 G CA -0.503 44.823 45.100 0.378 0.000 0.810 146 G HN 0.780 nan 8.290 nan 0.000 0.515 147 c N -0.315 118.546 118.600 0.436 0.000 2.642 147 c HA 0.607 5.177 4.570 -0.000 0.000 0.344 147 c C -0.606 173.603 174.090 0.199 0.000 1.110 147 c CA -0.646 55.822 56.329 0.231 0.000 1.298 147 c CB 0.420 42.941 42.510 0.018 0.000 1.827 147 c HN 0.803 nan 8.230 nan 0.000 0.467 148 L N 5.678 127.020 121.223 0.198 0.000 2.290 148 L HA 0.699 5.039 4.340 -0.000 0.000 0.284 148 L C -0.548 176.406 176.870 0.140 0.000 1.078 148 L CA 0.443 55.406 54.840 0.205 0.000 0.815 148 L CB 1.017 43.236 42.059 0.267 0.000 1.162 148 L HN 0.481 nan 8.230 nan 0.000 0.435 149 V N 5.954 125.944 119.914 0.127 0.000 2.304 149 V HA 0.496 4.616 4.120 -0.000 0.000 0.278 149 V C 0.049 176.257 176.094 0.190 0.000 1.018 149 V CA -0.672 61.667 62.300 0.066 0.000 0.814 149 V CB 0.813 32.634 31.823 -0.004 0.000 1.021 149 V HN 0.678 nan 8.190 nan 0.000 0.440 150 K N 2.685 123.179 120.400 0.158 0.000 2.324 150 K HA 0.395 4.715 4.320 -0.000 0.000 0.253 150 K C -0.973 175.747 176.600 0.200 0.000 0.932 150 K CA -0.489 55.928 56.287 0.215 0.000 0.799 150 K CB 1.649 34.318 32.500 0.281 0.000 1.154 150 K HN 0.712 nan 8.250 nan 0.000 0.425 151 D N 2.250 122.746 120.400 0.160 0.000 3.187 151 D HA -0.229 4.411 4.640 -0.000 0.000 0.244 151 D C -1.012 175.382 176.300 0.156 0.000 1.114 151 D CA 1.118 55.179 54.000 0.101 0.000 0.920 151 D CB -1.396 39.462 40.800 0.097 0.000 0.970 151 D HN 0.494 nan 8.370 nan 0.000 0.418 152 Y N -1.248 119.098 120.300 0.078 0.000 2.581 152 Y HA 0.817 5.367 4.550 -0.000 0.000 0.345 152 Y C -1.338 174.729 175.900 0.278 0.000 1.036 152 Y CA -1.693 56.423 58.100 0.027 0.000 1.042 152 Y CB 1.705 39.985 38.460 -0.299 0.000 1.289 152 Y HN 0.006 nan 8.280 nan 0.000 0.471 153 F N 3.548 123.659 119.950 0.268 0.000 2.654 153 F HA 0.638 5.165 4.527 -0.000 0.000 0.314 153 F C -2.936 173.131 175.800 0.447 0.000 1.116 153 F CA -1.867 56.327 58.000 0.324 0.000 1.017 153 F CB 2.475 41.571 39.000 0.160 0.000 1.285 153 F HN 0.451 nan 8.300 nan 0.000 0.448 154 P HA 0.234 nan 4.420 nan 0.000 0.321 154 P C -0.900 176.416 177.300 0.027 0.000 1.304 154 P CA -0.238 62.436 63.100 -0.711 0.000 0.759 154 P CB 1.031 32.243 31.700 -0.814 0.000 1.385 155 E N 0.003 120.106 120.200 -0.162 0.000 2.409 155 E HA 0.177 4.527 4.350 -0.000 0.000 0.257 155 E C -1.812 174.788 176.600 -0.001 0.000 1.150 155 E CA -0.839 55.529 56.400 -0.055 0.000 0.942 155 E CB -0.499 29.024 29.700 -0.296 0.000 0.979 155 E HN 0.415 nan 8.360 nan 0.000 0.447 156 P HA 0.276 nan 4.420 nan 0.000 0.285 156 P C -0.873 176.458 177.300 0.052 0.000 1.280 156 P CA -0.589 62.527 63.100 0.027 0.000 0.862 156 P CB 1.268 32.959 31.700 -0.015 0.000 1.153 157 V N -0.004 119.865 119.914 -0.076 0.000 2.769 157 V HA 0.499 4.619 4.120 -0.000 0.000 0.312 157 V C -0.317 175.701 176.094 -0.126 0.000 1.058 157 V CA -0.306 61.860 62.300 -0.224 0.000 0.952 157 V CB 1.981 33.380 31.823 -0.707 0.000 1.019 157 V HN 0.607 nan 8.190 nan 0.000 0.445 158 T N 4.224 118.707 114.554 -0.119 0.000 2.807 158 T HA 0.677 5.027 4.350 -0.000 0.000 0.279 158 T C -1.027 173.606 174.700 -0.112 0.000 0.993 158 T CA -0.253 61.795 62.100 -0.087 0.000 0.970 158 T CB 1.209 70.036 68.868 -0.068 0.000 0.950 158 T HN 0.491 nan 8.240 nan 0.000 0.441 159 V N 3.826 123.684 119.914 -0.094 0.000 2.656 159 V HA 0.835 4.955 4.120 -0.000 0.000 0.307 159 V C -0.154 175.873 176.094 -0.111 0.000 1.051 159 V CA -0.858 61.359 62.300 -0.140 0.000 0.893 159 V CB 2.001 33.742 31.823 -0.136 0.000 0.999 159 V HN 1.026 nan 8.190 nan 0.000 0.426 160 S N 1.926 117.517 115.700 -0.183 0.000 2.661 160 S HA 0.822 5.292 4.470 -0.000 0.000 0.285 160 S C -1.844 172.622 174.600 -0.224 0.000 1.138 160 S CA -0.843 57.303 58.200 -0.091 0.000 0.855 160 S CB 1.837 65.017 63.200 -0.033 0.000 1.136 160 S HN 0.537 nan 8.310 nan 0.000 0.484 161 W N 0.736 122.039 121.300 0.005 0.000 2.632 161 W HA 0.566 5.226 4.660 -0.000 0.000 0.328 161 W C 0.168 176.710 176.519 0.039 0.000 1.044 161 W CA -0.267 57.097 57.345 0.031 0.000 1.225 161 W CB 0.700 30.181 29.460 0.035 0.000 1.396 161 W HN 0.985 nan 8.180 nan 0.000 0.499 162 N N 2.215 121.072 118.700 0.262 0.000 2.716 162 N HA -0.268 4.472 4.740 -0.000 0.000 0.250 162 N C 0.099 175.663 175.510 0.089 0.000 1.033 162 N CA 0.758 53.905 53.050 0.161 0.000 0.727 162 N CB -0.921 37.673 38.487 0.178 0.000 0.950 162 N HN 0.548 nan 8.380 nan 0.000 0.541 163 S N -3.093 112.637 115.700 0.050 0.000 3.549 163 S HA -0.206 4.264 4.470 -0.000 0.000 0.366 163 S C 1.492 176.112 174.600 0.033 0.000 1.012 163 S CA 1.407 59.620 58.200 0.021 0.000 1.141 163 S CB -1.872 61.334 63.200 0.010 0.000 0.910 163 S HN 1.350 nan 8.310 nan 0.000 0.471 164 G N 0.033 108.866 108.800 0.055 0.000 2.258 164 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.233 164 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.233 164 G C 0.962 175.898 174.900 0.060 0.000 1.006 164 G CA 0.828 45.960 45.100 0.052 0.000 0.620 164 G HN 1.852 nan 8.290 nan 0.000 0.511 165 A N -0.677 122.182 122.820 0.065 0.000 2.070 165 A HA 0.492 4.812 4.320 -0.000 0.000 0.220 165 A C 1.214 178.843 177.584 0.074 0.000 1.159 165 A CA 1.816 53.888 52.037 0.059 0.000 0.656 165 A CB -0.022 19.009 19.000 0.051 0.000 0.800 165 A HN 1.396 nan 8.150 nan 0.000 0.453 166 L N 0.465 121.756 121.223 0.114 0.000 2.316 166 L HA 0.490 4.830 4.340 -0.000 0.000 0.280 166 L C 0.784 177.708 176.870 0.091 0.000 1.006 166 L CA 0.746 55.653 54.840 0.111 0.000 0.836 166 L CB 1.492 43.656 42.059 0.176 0.000 1.221 166 L HN 0.243 nan 8.230 nan 0.000 0.418 167 T N -1.176 113.395 114.554 0.028 0.000 2.989 167 T HA 0.205 4.555 4.350 -0.000 0.000 0.250 167 T C 0.800 175.462 174.700 -0.063 0.000 0.981 167 T CA 0.073 62.174 62.100 0.002 0.000 0.980 167 T CB -0.063 68.807 68.868 0.004 0.000 1.133 167 T HN 0.409 nan 8.240 nan 0.000 0.489 168 S N 1.212 116.870 115.700 -0.069 0.000 2.488 168 S HA 0.479 4.949 4.470 -0.000 0.000 0.278 168 S C 1.448 175.948 174.600 -0.166 0.000 1.259 168 S CA 0.604 58.744 58.200 -0.100 0.000 1.061 168 S CB 0.043 63.204 63.200 -0.065 0.000 0.910 168 S HN 1.068 nan 8.310 nan 0.000 0.491 169 G N 2.687 111.355 108.800 -0.220 0.000 2.176 169 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 169 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 169 G C 0.132 174.760 174.900 -0.453 0.000 0.979 169 G CA -0.007 44.919 45.100 -0.289 0.000 0.641 169 G HN 0.719 nan 8.290 nan 0.000 0.530 170 V N 2.471 122.126 119.914 -0.431 0.000 2.614 170 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 170 V C 0.233 176.006 176.094 -0.536 0.000 1.049 170 V CA -0.279 61.789 62.300 -0.387 0.000 1.038 170 V CB 1.276 33.002 31.823 -0.162 0.000 0.980 170 V HN 0.359 nan 8.190 nan 0.000 0.481 171 H N 2.198 121.176 119.070 -0.153 0.000 2.970 171 H HA 0.322 4.877 4.556 -0.000 0.000 0.315 171 H C -0.417 174.701 175.328 -0.351 0.000 0.992 171 H CA -0.435 55.426 56.048 -0.311 0.000 1.363 171 H CB 1.699 31.177 29.762 -0.472 0.000 1.532 171 H HN 0.542 nan 8.280 nan 0.000 0.514 172 T N 4.907 119.389 114.554 -0.120 0.000 2.738 172 T HA 0.244 4.594 4.350 -0.000 0.000 0.298 172 T C 0.457 175.108 174.700 -0.081 0.000 0.962 172 T CA -0.415 61.672 62.100 -0.023 0.000 0.972 172 T CB -0.121 68.779 68.868 0.053 0.000 0.928 172 T HN 0.187 nan 8.240 nan 0.000 0.474 173 F N 5.341 125.366 119.950 0.126 0.000 2.443 173 F HA 0.279 4.806 4.527 -0.000 0.000 0.353 173 F C -1.322 174.533 175.800 0.091 0.000 1.101 173 F CA -2.209 55.851 58.000 0.100 0.000 1.226 173 F CB 0.256 39.312 39.000 0.093 0.000 1.140 173 F HN 0.349 nan 8.300 nan 0.000 0.557 174 P HA -0.002 nan 4.420 nan 0.000 0.265 174 P C -0.637 176.780 177.300 0.195 0.000 1.187 174 P CA -0.188 63.017 63.100 0.174 0.000 0.766 174 P CB 0.347 32.132 31.700 0.142 0.000 0.820 175 A N 3.204 126.121 122.820 0.162 0.000 2.483 175 A HA 0.259 4.579 4.320 -0.000 0.000 0.238 175 A C 0.029 177.733 177.584 0.200 0.000 1.070 175 A CA -0.203 51.948 52.037 0.189 0.000 0.770 175 A CB 0.153 19.229 19.000 0.126 0.000 1.008 175 A HN 0.456 nan 8.150 nan 0.000 0.497 176 V N 3.916 123.956 119.914 0.209 0.000 2.581 176 V HA 0.414 4.534 4.120 -0.000 0.000 0.303 176 V C -0.224 175.975 176.094 0.175 0.000 1.041 176 V CA -0.934 61.466 62.300 0.167 0.000 0.907 176 V CB 1.581 33.457 31.823 0.088 0.000 0.994 176 V HN 0.827 nan 8.190 nan 0.000 0.442 177 L N 6.174 127.454 121.223 0.095 0.000 2.278 177 L HA 0.425 4.765 4.340 -0.000 0.000 0.287 177 L C 0.321 177.121 176.870 -0.118 0.000 1.072 177 L CA -0.035 54.722 54.840 -0.139 0.000 0.819 177 L CB 1.226 43.193 42.059 -0.153 0.000 1.176 177 L HN 0.827 nan 8.230 nan 0.000 0.435 178 Q N 1.279 120.985 119.800 -0.156 0.000 2.382 178 Q HA 0.065 4.405 4.340 -0.000 0.000 0.229 178 Q C 1.417 177.351 176.000 -0.109 0.000 1.006 178 Q CA 0.196 55.939 55.803 -0.100 0.000 0.916 178 Q CB 1.279 29.968 28.738 -0.082 0.000 1.235 178 Q HN 0.825 nan 8.270 nan 0.000 0.512 179 S N -0.561 115.094 115.700 -0.074 0.000 2.400 179 S HA -0.204 4.266 4.470 -0.000 0.000 0.232 179 S C 1.803 176.352 174.600 -0.085 0.000 1.025 179 S CA 1.401 59.559 58.200 -0.069 0.000 0.993 179 S CB -0.441 62.731 63.200 -0.048 0.000 0.808 179 S HN 0.693 nan 8.310 nan 0.000 0.478 180 S N 1.045 116.692 115.700 -0.089 0.000 2.507 180 S HA 0.277 4.747 4.470 -0.000 0.000 0.235 180 S C 1.736 176.244 174.600 -0.152 0.000 0.988 180 S CA 0.707 58.847 58.200 -0.099 0.000 0.944 180 S CB -1.044 62.109 63.200 -0.077 0.000 0.762 180 S HN 1.537 nan 8.310 nan 0.000 0.526 181 G N 0.037 108.722 108.800 -0.191 0.000 2.159 181 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.256 181 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.256 181 G C -0.243 174.436 174.900 -0.368 0.000 0.977 181 G CA 0.257 45.190 45.100 -0.278 0.000 0.652 181 G HN 0.451 nan 8.290 nan 0.000 0.531 182 L N -0.003 121.052 121.223 -0.280 0.000 2.331 182 L HA 0.702 5.042 4.340 -0.000 0.000 0.275 182 L C 0.394 177.079 176.870 -0.309 0.000 1.022 182 L CA -1.990 52.714 54.840 -0.226 0.000 0.812 182 L CB 0.781 42.780 42.059 -0.100 0.000 1.257 182 L HN 0.122 nan 8.230 nan 0.000 0.435 183 Y N 0.557 120.682 120.300 -0.291 0.000 2.304 183 Y HA 0.484 5.034 4.550 -0.000 0.000 0.327 183 Y C 0.773 176.404 175.900 -0.448 0.000 1.209 183 Y CA 0.192 57.995 58.100 -0.495 0.000 1.299 183 Y CB 1.597 39.476 38.460 -0.968 0.000 1.249 183 Y HN 0.580 nan 8.280 nan 0.000 0.519 184 S N 3.475 119.187 115.700 0.020 0.000 2.569 184 S HA 0.873 5.343 4.470 -0.000 0.000 0.280 184 S C -1.536 173.205 174.600 0.235 0.000 1.111 184 S CA -0.628 57.669 58.200 0.162 0.000 0.887 184 S CB 0.832 64.104 63.200 0.121 0.000 1.095 184 S HN 0.622 nan 8.310 nan 0.000 0.476 185 L N 0.449 121.846 121.223 0.289 0.000 2.510 185 L HA 0.968 5.308 4.340 -0.000 0.000 0.252 185 L C -0.974 176.035 176.870 0.230 0.000 1.091 185 L CA -0.637 54.355 54.840 0.253 0.000 0.888 185 L CB 1.324 43.552 42.059 0.283 0.000 1.507 185 L HN 0.531 nan 8.230 nan 0.000 0.407 186 S N -0.402 115.469 115.700 0.284 0.000 2.541 186 S HA 0.773 5.243 4.470 -0.000 0.000 0.280 186 S C -0.949 173.905 174.600 0.424 0.000 1.112 186 S CA -0.636 57.753 58.200 0.315 0.000 0.925 186 S CB 1.584 64.945 63.200 0.269 0.000 1.067 186 S HN 0.858 nan 8.310 nan 0.000 0.479 187 S N 1.437 117.346 115.700 0.347 0.000 2.472 187 S HA 0.819 5.289 4.470 -0.000 0.000 0.303 187 S C -0.996 173.902 174.600 0.497 0.000 1.099 187 S CA -0.517 57.913 58.200 0.383 0.000 1.077 187 S CB 1.062 64.459 63.200 0.329 0.000 1.031 187 S HN 0.616 nan 8.310 nan 0.000 0.487 188 V N 4.682 124.807 119.914 0.351 0.000 3.007 188 V HA 0.871 4.991 4.120 -0.000 0.000 0.311 188 V C -1.152 174.866 176.094 -0.127 0.000 1.120 188 V CA -0.429 61.976 62.300 0.175 0.000 0.980 188 V CB 2.220 34.202 31.823 0.265 0.000 1.033 188 V HN 0.778 nan 8.190 nan 0.000 0.429 189 V N 4.499 124.189 119.914 -0.373 0.000 2.888 189 V HA 0.779 4.899 4.120 -0.000 0.000 0.309 189 V C -0.344 175.519 176.094 -0.386 0.000 1.114 189 V CA 0.064 62.057 62.300 -0.512 0.000 0.940 189 V CB 2.832 34.087 31.823 -0.947 0.000 1.021 189 V HN 1.089 nan 8.190 nan 0.000 0.426 190 T N 3.959 118.346 114.554 -0.279 0.000 2.867 190 T HA 0.857 5.207 4.350 -0.000 0.000 0.282 190 T C -0.381 174.179 174.700 -0.234 0.000 1.000 190 T CA -0.356 61.618 62.100 -0.210 0.000 1.042 190 T CB 1.436 70.242 68.868 -0.104 0.000 0.973 190 T HN 1.457 nan 8.240 nan 0.000 0.465 191 V N -1.540 118.248 119.914 -0.211 0.000 3.206 191 V HA 0.724 4.844 4.120 -0.000 0.000 0.305 191 V C -3.204 172.846 176.094 -0.072 0.000 1.257 191 V CA -3.254 58.954 62.300 -0.153 0.000 1.057 191 V CB 1.104 32.795 31.823 -0.220 0.000 1.075 191 V HN 0.600 nan 8.190 nan 0.000 0.443 192 P HA 0.158 nan 4.420 nan 0.000 0.264 192 P C 0.802 178.112 177.300 0.016 0.000 1.183 192 P CA 0.589 63.691 63.100 0.004 0.000 0.763 192 P CB 0.704 32.419 31.700 0.024 0.000 0.807 193 S N 1.521 117.226 115.700 0.009 0.000 2.383 193 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 193 S C 1.623 176.242 174.600 0.031 0.000 1.026 193 S CA 1.695 59.904 58.200 0.015 0.000 0.981 193 S CB -0.535 62.670 63.200 0.008 0.000 0.818 193 S HN 0.611 nan 8.310 nan 0.000 0.472 194 S N 1.321 117.039 115.700 0.029 0.000 2.603 194 S HA -0.007 4.463 4.470 -0.000 0.000 0.229 194 S C 1.578 176.203 174.600 0.041 0.000 0.972 194 S CA 0.697 58.915 58.200 0.030 0.000 0.935 194 S CB -0.288 62.925 63.200 0.020 0.000 0.769 194 S HN 0.567 nan 8.310 nan 0.000 0.536 195 S N 1.067 116.807 115.700 0.067 0.000 2.593 195 S HA 0.267 4.737 4.470 -0.000 0.000 0.217 195 S C 0.387 175.052 174.600 0.109 0.000 0.966 195 S CA -0.522 57.730 58.200 0.086 0.000 0.914 195 S CB -0.711 62.572 63.200 0.139 0.000 0.776 195 S HN 0.474 nan 8.310 nan 0.000 0.523 196 L N 2.223 123.513 121.223 0.112 0.000 2.325 196 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 196 L C 1.401 178.307 176.870 0.060 0.000 1.089 196 L CA 0.280 55.188 54.840 0.113 0.000 0.836 196 L CB 0.140 42.258 42.059 0.099 0.000 1.184 196 L HN 0.389 nan 8.230 nan 0.000 0.444 197 G N 1.876 110.701 108.800 0.042 0.000 2.176 197 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.232 197 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.232 197 G C 0.630 175.530 174.900 -0.000 0.000 0.986 197 G CA 0.394 45.506 45.100 0.020 0.000 0.643 197 G HN 0.661 nan 8.290 nan 0.000 0.522 198 T N -3.531 111.016 114.554 -0.012 0.000 3.004 198 T HA 0.535 4.885 4.350 -0.000 0.000 0.266 198 T C 0.434 175.089 174.700 -0.074 0.000 0.986 198 T CA 0.503 62.585 62.100 -0.030 0.000 0.902 198 T CB 1.004 69.863 68.868 -0.014 0.000 1.118 198 T HN 0.305 nan 8.240 nan 0.000 0.522 199 Q N 2.741 122.464 119.800 -0.129 0.000 2.269 199 Q HA 0.321 4.661 4.340 -0.000 0.000 0.263 199 Q C -0.933 174.806 176.000 -0.435 0.000 0.983 199 Q CA -0.119 55.508 55.803 -0.292 0.000 0.777 199 Q CB 2.452 30.959 28.738 -0.384 0.000 1.273 199 Q HN 0.525 nan 8.270 nan 0.000 0.440 200 T N 0.836 115.203 114.554 -0.313 0.000 2.919 200 T HA 0.441 4.791 4.350 -0.000 0.000 0.302 200 T C -0.522 173.974 174.700 -0.341 0.000 1.031 200 T CA 0.122 62.095 62.100 -0.212 0.000 1.127 200 T CB 0.266 69.090 68.868 -0.073 0.000 0.952 200 T HN 0.323 nan 8.240 nan 0.000 0.540 201 Y N 2.559 122.930 120.300 0.117 0.000 2.338 201 Y HA 0.560 5.110 4.550 -0.000 0.000 0.328 201 Y C -0.071 175.998 175.900 0.282 0.000 0.965 201 Y CA -1.321 56.903 58.100 0.206 0.000 1.208 201 Y CB 1.165 39.733 38.460 0.180 0.000 1.132 201 Y HN 0.608 nan 8.280 nan 0.000 0.469 202 I N 3.947 124.746 120.570 0.381 0.000 2.354 202 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 202 I C -0.249 175.893 176.117 0.042 0.000 0.989 202 I CA -0.714 60.695 61.300 0.182 0.000 1.188 202 I CB 0.984 39.030 38.000 0.076 0.000 1.342 202 I HN 0.669 nan 8.210 nan 0.000 0.457 203 c N 3.512 121.904 118.600 -0.347 0.000 2.330 203 c HA 0.591 5.161 4.570 -0.000 0.000 0.344 203 c C -0.217 173.587 174.090 -0.476 0.000 1.273 203 c CA -0.824 54.953 56.329 -0.920 0.000 1.879 203 c CB -0.713 40.911 42.510 -1.476 0.000 2.376 203 c HN 0.854 nan 8.230 nan 0.000 0.534 204 N N 2.794 121.241 118.700 -0.421 0.000 2.546 204 N HA 0.508 5.248 4.740 -0.000 0.000 0.238 204 N C -0.995 174.376 175.510 -0.231 0.000 0.984 204 N CA -0.495 52.409 53.050 -0.242 0.000 0.935 204 N CB 1.586 39.983 38.487 -0.150 0.000 1.122 204 N HN 0.622 nan 8.380 nan 0.000 0.510 205 V N 2.162 121.952 119.914 -0.207 0.000 2.394 205 V HA 0.358 4.478 4.120 -0.000 0.000 0.282 205 V C -0.166 175.847 176.094 -0.136 0.000 1.031 205 V CA -0.685 61.502 62.300 -0.187 0.000 0.881 205 V CB 0.920 32.622 31.823 -0.202 0.000 0.982 205 V HN 0.659 nan 8.190 nan 0.000 0.451 206 N N 1.711 120.339 118.700 -0.119 0.000 2.284 206 N HA 0.538 5.278 4.740 -0.000 0.000 0.300 206 N C -1.193 174.289 175.510 -0.047 0.000 1.047 206 N CA -0.642 52.361 53.050 -0.077 0.000 0.821 206 N CB 1.528 39.974 38.487 -0.069 0.000 1.337 206 N HN 0.784 nan 8.380 nan 0.000 0.482 207 H N 1.206 120.185 119.070 -0.151 0.000 2.953 207 H HA 0.326 4.882 4.556 -0.000 0.000 0.290 207 H C 0.291 175.566 175.328 -0.088 0.000 1.113 207 H CA -0.430 55.526 56.048 -0.152 0.000 1.454 207 H CB 0.563 30.222 29.762 -0.172 0.000 1.525 207 H HN 0.460 nan 8.280 nan 0.000 0.505 208 K N 3.588 123.832 120.400 -0.261 0.000 2.026 208 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 208 K C -0.887 175.534 176.600 -0.299 0.000 1.048 208 K CA 1.440 57.593 56.287 -0.222 0.000 0.929 208 K CB -0.638 31.771 32.500 -0.151 0.000 0.713 208 K HN 0.470 nan 8.250 nan 0.000 0.439 209 P HA -0.177 nan 4.420 nan 0.000 0.217 209 P C 1.066 178.223 177.300 -0.237 0.000 1.148 209 P CA 1.634 64.522 63.100 -0.353 0.000 0.834 209 P CB 0.021 31.463 31.700 -0.430 0.000 0.783 210 S N -2.943 112.592 115.700 -0.275 0.000 2.557 210 S HA 0.152 4.622 4.470 -0.000 0.000 0.223 210 S C 0.846 175.437 174.600 -0.015 0.000 0.969 210 S CA 0.024 58.212 58.200 -0.019 0.000 0.927 210 S CB -1.086 62.231 63.200 0.196 0.000 0.806 210 S HN 0.013 nan 8.310 nan 0.000 0.489 211 N N 1.081 119.742 118.700 -0.066 0.000 2.721 211 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 211 N C -1.059 174.441 175.510 -0.016 0.000 1.072 211 N CA 1.145 54.170 53.050 -0.041 0.000 0.710 211 N CB -1.938 36.532 38.487 -0.029 0.000 0.993 211 N HN 0.529 nan 8.380 nan 0.000 0.547 212 T N 1.115 115.671 114.554 0.002 0.000 2.767 212 T HA 0.332 4.682 4.350 -0.000 0.000 0.288 212 T C 0.115 174.807 174.700 -0.015 0.000 0.963 212 T CA -0.436 61.672 62.100 0.013 0.000 1.019 212 T CB 1.404 70.309 68.868 0.061 0.000 0.923 212 T HN 0.232 nan 8.240 nan 0.000 0.468 213 K N 3.394 123.775 120.400 -0.032 0.000 2.507 213 K HA 0.619 4.939 4.320 -0.000 0.000 0.252 213 K C -1.654 174.910 176.600 -0.060 0.000 0.943 213 K CA -0.598 55.659 56.287 -0.050 0.000 0.808 213 K CB 1.209 33.682 32.500 -0.044 0.000 1.142 213 K HN 0.358 nan 8.250 nan 0.000 0.426 214 V N 3.409 123.273 119.914 -0.084 0.000 2.604 214 V HA 0.402 4.522 4.120 -0.000 0.000 0.305 214 V C -1.028 175.000 176.094 -0.110 0.000 1.043 214 V CA -0.882 61.361 62.300 -0.095 0.000 0.888 214 V CB 1.997 33.748 31.823 -0.120 0.000 0.995 214 V HN 0.791 nan 8.190 nan 0.000 0.429 215 D N 3.598 123.944 120.400 -0.090 0.000 2.492 215 D HA 0.416 5.056 4.640 -0.000 0.000 0.248 215 D C -0.649 175.607 176.300 -0.074 0.000 1.101 215 D CA -0.456 53.488 54.000 -0.093 0.000 0.840 215 D CB 2.715 43.477 40.800 -0.064 0.000 1.209 215 D HN 0.436 nan 8.370 nan 0.000 0.524 216 K N 1.908 122.254 120.400 -0.090 0.000 2.450 216 K HA 0.222 4.542 4.320 -0.000 0.000 0.257 216 K C -0.456 176.153 176.600 0.016 0.000 0.953 216 K CA -0.834 55.429 56.287 -0.040 0.000 0.844 216 K CB 1.607 34.075 32.500 -0.053 0.000 1.103 216 K HN 0.091 nan 8.250 nan 0.000 0.429 217 K N 2.954 123.386 120.400 0.053 0.000 2.416 217 K HA 0.113 4.433 4.320 -0.000 0.000 0.283 217 K C -1.027 175.660 176.600 0.146 0.000 1.037 217 K CA -0.265 56.085 56.287 0.106 0.000 0.995 217 K CB 0.610 33.156 32.500 0.078 0.000 0.938 217 K HN 0.255 nan 8.250 nan 0.000 0.475 218 V N 5.939 125.993 119.914 0.234 0.000 2.384 218 V HA 0.352 4.472 4.120 -0.000 0.000 0.287 218 V C -0.405 175.825 176.094 0.226 0.000 1.020 218 V CA -0.562 61.886 62.300 0.246 0.000 0.850 218 V CB 0.805 32.840 31.823 0.353 0.000 0.987 218 V HN 0.985 nan 8.190 nan 0.000 0.436 219 E N 4.810 125.107 120.200 0.161 0.000 2.408 219 E HA 0.634 4.984 4.350 -0.000 0.000 0.275 219 E C -3.166 173.495 176.600 0.102 0.000 0.935 219 E CA -2.506 53.975 56.400 0.135 0.000 0.775 219 E CB 2.188 31.951 29.700 0.106 0.000 1.277 219 E HN 0.340 nan 8.360 nan 0.000 0.455 220 P HA 0.074 nan 4.420 nan 0.000 0.265 220 P C -0.723 176.610 177.300 0.055 0.000 1.193 220 P CA -0.073 63.065 63.100 0.064 0.000 0.765 220 P CB 0.500 32.233 31.700 0.055 0.000 0.823 221 K N 0.869 121.298 120.400 0.047 0.000 2.440 221 K HA 0.276 4.596 4.320 -0.000 0.000 0.252 221 K C 1.675 178.295 176.600 0.032 0.000 1.044 221 K CA -0.086 56.225 56.287 0.041 0.000 0.962 221 K CB -0.039 32.483 32.500 0.038 0.000 1.269 221 K HN 0.236 nan 8.250 nan 0.000 0.505 222 S N -0.775 114.942 115.700 0.028 0.000 2.357 222 S HA -0.036 4.434 4.470 -0.000 0.000 0.221 222 S C 0.594 175.205 174.600 0.019 0.000 1.031 222 S CA 0.391 58.604 58.200 0.023 0.000 0.982 222 S CB -0.009 63.204 63.200 0.020 0.000 0.853 222 S HN 0.504 nan 8.310 nan 0.000 0.458 223 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 59.026 59.018 0.014 0.000 1.963 223 C CB 0.000 27.747 27.740 0.012 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568