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_X 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 0.000 176.611 176.600 0.019 0.000 1.382 1 E CA 0.000 56.416 56.400 0.027 0.000 0.976 1 E CB 0.000 29.717 29.700 0.029 0.000 0.812 2 V N 4.431 124.335 119.914 -0.017 0.000 2.470 2 V HA 0.266 4.386 4.120 -0.000 0.000 0.276 2 V C 0.456 176.495 176.094 -0.092 0.000 1.040 2 V CA 0.540 62.763 62.300 -0.128 0.000 1.008 2 V CB 0.778 32.304 31.823 -0.494 0.000 0.990 2 V HN 0.610 nan 8.190 nan 0.000 0.477 3 Q N 4.618 124.433 119.800 0.025 0.000 2.702 3 Q HA 0.647 4.987 4.340 -0.000 0.000 0.289 3 Q C -2.472 173.622 176.000 0.157 0.000 0.923 3 Q CA -1.080 54.797 55.803 0.123 0.000 0.787 3 Q CB 1.848 30.653 28.738 0.112 0.000 1.476 3 Q HN 0.407 nan 8.270 nan 0.000 0.402 4 L N 1.545 122.868 121.223 0.166 0.000 2.376 4 L HA 0.626 4.966 4.340 -0.000 0.000 0.275 4 L C -1.364 175.567 176.870 0.102 0.000 0.987 4 L CA -0.668 54.244 54.840 0.120 0.000 0.828 4 L CB 2.124 44.266 42.059 0.138 0.000 1.249 4 L HN 0.661 nan 8.230 nan 0.000 0.409 5 V N 3.996 123.945 119.914 0.059 0.000 2.407 5 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 5 V C -0.116 176.018 176.094 0.066 0.000 1.018 5 V CA -0.825 61.514 62.300 0.066 0.000 0.842 5 V CB 1.720 33.571 31.823 0.047 0.000 0.996 5 V HN 0.684 nan 8.190 nan 0.000 0.426 6 E N 2.938 123.196 120.200 0.098 0.000 2.242 6 E HA 0.735 5.085 4.350 -0.000 0.000 0.275 6 E C -0.180 176.482 176.600 0.104 0.000 1.002 6 E CA -0.367 56.112 56.400 0.132 0.000 0.841 6 E CB 2.056 31.870 29.700 0.189 0.000 1.109 6 E HN 0.767 nan 8.360 nan 0.000 0.394 7 S N -0.198 115.566 115.700 0.108 0.000 2.688 7 S HA 0.726 5.196 4.470 -0.000 0.000 0.275 7 S C 0.488 175.121 174.600 0.055 0.000 1.175 7 S CA -0.130 58.110 58.200 0.066 0.000 0.818 7 S CB 1.613 64.840 63.200 0.046 0.000 1.157 7 S HN 0.847 nan 8.310 nan 0.000 0.482 8 G N -0.628 108.178 108.800 0.011 0.000 2.201 8 G HA2 0.071 4.031 3.960 -0.000 0.000 0.212 8 G HA3 0.071 4.031 3.960 -0.000 0.000 0.212 8 G C 0.724 175.582 174.900 -0.071 0.000 0.994 8 G CA 0.160 45.244 45.100 -0.026 0.000 0.644 8 G HN 1.514 nan 8.290 nan 0.000 0.508 9 G N -0.321 108.443 108.800 -0.060 0.000 2.667 9 G HA2 0.741 4.701 3.960 -0.000 0.000 0.250 9 G HA3 0.741 4.701 3.960 -0.000 0.000 0.250 9 G C 0.634 175.486 174.900 -0.081 0.000 1.212 9 G CA 0.962 46.012 45.100 -0.083 0.000 0.874 9 G HN 1.746 nan 8.290 nan 0.000 0.561 10 G N -1.543 107.207 108.800 -0.084 0.000 2.345 10 G HA2 0.333 4.293 3.960 -0.000 0.000 0.285 10 G HA3 0.333 4.293 3.960 -0.000 0.000 0.285 10 G C -1.550 173.308 174.900 -0.070 0.000 1.297 10 G CA -0.854 44.199 45.100 -0.079 0.000 0.875 10 G HN 0.835 nan 8.290 nan 0.000 0.506 11 L N 1.029 122.217 121.223 -0.059 0.000 2.275 11 L HA 0.741 5.081 4.340 -0.000 0.000 0.288 11 L C 0.172 177.040 176.870 -0.003 0.000 1.046 11 L CA -0.841 53.983 54.840 -0.027 0.000 0.805 11 L CB 1.060 43.105 42.059 -0.023 0.000 1.193 11 L HN 0.841 nan 8.230 nan 0.000 0.426 12 V N 1.533 121.456 119.914 0.015 0.000 3.078 12 V HA 0.494 4.614 4.120 -0.000 0.000 0.311 12 V C -0.708 175.412 176.094 0.043 0.000 1.138 12 V CA -1.134 61.175 62.300 0.015 0.000 1.007 12 V CB 1.864 33.677 31.823 -0.017 0.000 1.045 12 V HN 0.672 nan 8.190 nan 0.000 0.432 13 Q N 1.029 120.850 119.800 0.035 0.000 2.340 13 Q HA 0.375 4.715 4.340 -0.000 0.000 0.249 13 Q C -2.528 173.493 176.000 0.035 0.000 0.957 13 Q CA -1.626 54.202 55.803 0.041 0.000 0.882 13 Q CB 0.723 29.479 28.738 0.030 0.000 1.235 13 Q HN 0.540 nan 8.270 nan 0.000 0.439 14 P HA -0.080 nan 4.420 nan 0.000 0.260 14 P C 0.641 177.957 177.300 0.026 0.000 1.172 14 P CA 1.353 64.475 63.100 0.038 0.000 0.760 14 P CB 0.172 31.894 31.700 0.036 0.000 0.773 15 G N 2.104 110.920 108.800 0.027 0.000 2.258 15 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.233 15 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.233 15 G C 0.681 175.585 174.900 0.008 0.000 1.006 15 G CA -0.143 44.968 45.100 0.017 0.000 0.620 15 G HN 0.875 nan 8.290 nan 0.000 0.511 16 G N -0.015 108.787 108.800 0.004 0.000 2.651 16 G HA2 0.499 4.459 3.960 -0.000 0.000 0.260 16 G HA3 0.499 4.459 3.960 -0.000 0.000 0.260 16 G C 0.115 174.996 174.900 -0.033 0.000 1.216 16 G CA 0.874 45.966 45.100 -0.013 0.000 0.913 16 G HN 0.842 nan 8.290 nan 0.000 0.535 17 S N -1.065 114.602 115.700 -0.055 0.000 2.549 17 S HA 0.714 5.184 4.470 -0.000 0.000 0.297 17 S C -0.465 174.061 174.600 -0.124 0.000 1.115 17 S CA -0.394 57.751 58.200 -0.091 0.000 1.059 17 S CB 1.031 64.179 63.200 -0.086 0.000 1.046 17 S HN 0.407 nan 8.310 nan 0.000 0.506 18 L N 2.015 123.124 121.223 -0.190 0.000 2.466 18 L HA 0.578 4.918 4.340 -0.000 0.000 0.258 18 L C -0.727 175.972 176.870 -0.286 0.000 0.973 18 L CA -0.570 54.137 54.840 -0.222 0.000 0.826 18 L CB 2.399 44.307 42.059 -0.252 0.000 1.372 18 L HN 0.506 nan 8.230 nan 0.000 0.409 19 R N 2.671 123.028 120.500 -0.239 0.000 2.468 19 R HA 0.524 4.864 4.340 -0.000 0.000 0.302 19 R C -1.608 174.584 176.300 -0.180 0.000 1.041 19 R CA -0.750 55.211 56.100 -0.233 0.000 0.899 19 R CB 1.175 31.369 30.300 -0.176 0.000 1.167 19 R HN 0.324 nan 8.270 nan 0.000 0.483 20 L N 2.446 123.500 121.223 -0.282 0.000 2.375 20 L HA 0.428 4.767 4.340 -0.000 0.000 0.271 20 L C 0.312 177.219 176.870 0.061 0.000 1.107 20 L CA 0.171 54.891 54.840 -0.199 0.000 0.806 20 L CB 1.541 43.296 42.059 -0.507 0.000 1.146 20 L HN 0.694 nan 8.230 nan 0.000 0.447 21 S N 1.170 117.001 115.700 0.217 0.000 2.542 21 S HA 0.601 5.071 4.470 -0.000 0.000 0.293 21 S C -0.859 173.893 174.600 0.253 0.000 1.089 21 S CA -0.781 57.573 58.200 0.257 0.000 0.961 21 S CB 1.685 65.034 63.200 0.249 0.000 1.062 21 S HN 0.693 nan 8.310 nan 0.000 0.483 22 c N 3.616 122.282 118.600 0.110 0.000 2.386 22 c HA 0.816 5.386 4.570 -0.000 0.000 0.318 22 c C 0.281 174.310 174.090 -0.102 0.000 1.128 22 c CA -0.073 56.262 56.329 0.011 0.000 1.438 22 c CB -0.841 41.590 42.510 -0.130 0.000 1.987 22 c HN 1.137 nan 8.230 nan 0.000 0.426 23 A N 4.546 127.324 122.820 -0.071 0.000 2.274 23 A HA 0.807 5.127 4.320 -0.000 0.000 0.309 23 A C 0.190 177.701 177.584 -0.123 0.000 1.226 23 A CA -0.051 51.921 52.037 -0.107 0.000 0.853 23 A CB 0.717 19.678 19.000 -0.064 0.000 1.146 23 A HN 1.588 nan 8.150 nan 0.000 0.518 24 A N 2.541 125.222 122.820 -0.232 0.000 2.290 24 A HA 0.690 5.010 4.320 -0.000 0.000 0.310 24 A C 0.267 177.652 177.584 -0.331 0.000 1.202 24 A CA -0.331 51.470 52.037 -0.393 0.000 0.837 24 A CB 0.373 18.828 19.000 -0.909 0.000 1.139 24 A HN 0.915 nan 8.150 nan 0.000 0.509 25 S N 0.432 116.011 115.700 -0.201 0.000 2.568 25 S HA 0.712 5.182 4.470 -0.000 0.000 0.302 25 S C 0.939 175.510 174.600 -0.048 0.000 1.082 25 S CA 0.058 58.185 58.200 -0.121 0.000 1.009 25 S CB 1.631 64.806 63.200 -0.041 0.000 1.069 25 S HN 2.229 nan 8.310 nan 0.000 0.500 26 G N 0.710 109.498 108.800 -0.021 0.000 2.162 26 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 26 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 26 G C -0.179 174.839 174.900 0.197 0.000 0.976 26 G CA 0.876 46.015 45.100 0.066 0.000 0.655 26 G HN 1.340 nan 8.290 nan 0.000 0.533 27 F N -2.587 117.320 119.950 -0.071 0.000 2.817 27 F HA 0.721 5.248 4.527 -0.000 0.000 0.317 27 F C -0.564 175.247 175.800 0.018 0.000 1.168 27 F CA -0.922 57.068 58.000 -0.016 0.000 0.911 27 F CB 0.555 39.530 39.000 -0.042 0.000 1.337 27 F HN 0.065 nan 8.300 nan 0.000 0.464 28 T N 2.717 117.333 114.554 0.104 0.000 2.753 28 T HA 0.377 4.727 4.350 -0.000 0.000 0.297 28 T C 1.349 176.102 174.700 0.088 0.000 0.981 28 T CA -0.237 61.856 62.100 -0.013 0.000 0.956 28 T CB 0.671 69.586 68.868 0.078 0.000 0.936 28 T HN 0.635 nan 8.240 nan 0.000 0.463 29 I N 2.066 122.546 120.570 -0.149 0.000 2.315 29 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 29 I C 2.327 178.565 176.117 0.200 0.000 1.125 29 I CA 1.417 62.745 61.300 0.045 0.000 1.392 29 I CB -1.100 36.854 38.000 -0.076 0.000 1.065 29 I HN 0.598 nan 8.210 nan 0.000 0.424 30 S N -0.308 115.457 115.700 0.109 0.000 2.561 30 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 30 S C 1.354 175.997 174.600 0.071 0.000 0.977 30 S CA 0.637 58.882 58.200 0.074 0.000 0.926 30 S CB -0.563 62.656 63.200 0.032 0.000 0.769 30 S HN 0.451 nan 8.310 nan 0.000 0.533 31 D N 0.176 120.648 120.400 0.120 0.000 2.355 31 D HA 0.199 4.839 4.640 -0.000 0.000 0.218 31 D C -0.513 175.628 176.300 -0.265 0.000 1.004 31 D CA 0.559 54.527 54.000 -0.054 0.000 0.880 31 D CB 0.064 40.816 40.800 -0.079 0.000 0.911 31 D HN 0.493 nan 8.370 nan 0.000 0.528 32 Y N -1.535 118.853 120.300 0.146 0.000 2.570 32 Y HA 0.344 4.894 4.550 -0.000 0.000 0.345 32 Y C -0.337 175.669 175.900 0.176 0.000 1.014 32 Y CA -1.440 56.768 58.100 0.179 0.000 1.063 32 Y CB 0.799 39.393 38.460 0.223 0.000 1.272 32 Y HN -0.231 nan 8.280 nan 0.000 0.477 33 W N 3.259 124.695 121.300 0.227 0.000 2.210 33 W HA 0.344 5.004 4.660 -0.000 0.000 0.330 33 W C -0.676 175.904 176.519 0.102 0.000 1.334 33 W CA 0.087 57.511 57.345 0.130 0.000 1.227 33 W CB 0.346 29.908 29.460 0.169 0.000 1.178 33 W HN 0.057 nan 8.180 nan 0.000 0.560 34 I N 4.056 124.757 120.570 0.218 0.000 2.362 34 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 34 I C -0.370 175.750 176.117 0.005 0.000 0.994 34 I CA -1.065 60.283 61.300 0.080 0.000 1.158 34 I CB 0.874 38.873 38.000 -0.003 0.000 1.315 34 I HN 0.411 nan 8.210 nan 0.000 0.451 35 H N 4.337 123.451 119.070 0.074 0.000 2.499 35 H HA 0.412 4.968 4.556 -0.000 0.000 0.340 35 H C -1.174 174.071 175.328 -0.137 0.000 1.148 35 H CA -0.069 56.071 56.048 0.153 0.000 1.215 35 H CB 1.473 31.362 29.762 0.212 0.000 1.529 35 H HN 0.440 nan 8.280 nan 0.000 0.510 36 W N 2.019 123.437 121.300 0.197 0.000 2.520 36 W HA 0.569 5.229 4.660 -0.000 0.000 0.323 36 W C -1.017 175.558 176.519 0.093 0.000 1.062 36 W CA -0.530 56.907 57.345 0.152 0.000 1.215 36 W CB 1.363 30.922 29.460 0.165 0.000 1.340 36 W HN 0.204 nan 8.180 nan 0.000 0.516 37 V N 4.263 124.415 119.914 0.397 0.000 2.623 37 V HA 0.556 4.676 4.120 -0.000 0.000 0.304 37 V C -0.257 176.015 176.094 0.297 0.000 1.054 37 V CA -1.316 61.175 62.300 0.319 0.000 0.882 37 V CB 1.562 33.611 31.823 0.376 0.000 1.002 37 V HN 0.603 nan 8.190 nan 0.000 0.424 38 R N 3.309 123.846 120.500 0.062 0.000 2.832 38 R HA 0.834 5.174 4.340 -0.000 0.000 0.271 38 R C -0.999 175.272 176.300 -0.049 0.000 0.996 38 R CA -0.897 55.056 56.100 -0.245 0.000 0.977 38 R CB 2.425 32.152 30.300 -0.955 0.000 1.168 38 R HN 0.646 nan 8.270 nan 0.000 0.482 39 Q N 1.723 121.489 119.800 -0.055 0.000 2.350 39 Q HA 0.397 4.737 4.340 -0.000 0.000 0.255 39 Q C -1.292 174.726 176.000 0.029 0.000 0.951 39 Q CA -0.550 55.283 55.803 0.051 0.000 0.751 39 Q CB 2.130 30.972 28.738 0.174 0.000 1.296 39 Q HN 0.868 nan 8.270 nan 0.000 0.453 40 A N 4.606 127.446 122.820 0.032 0.000 2.466 40 A HA 0.391 4.711 4.320 -0.000 0.000 0.238 40 A C -2.234 175.391 177.584 0.068 0.000 1.074 40 A CA -0.866 51.204 52.037 0.055 0.000 0.774 40 A CB -0.259 18.776 19.000 0.058 0.000 1.015 40 A HN 0.553 nan 8.150 nan 0.000 0.498 41 P HA 0.219 nan 4.420 nan 0.000 0.257 41 P C 0.624 177.970 177.300 0.076 0.000 1.189 41 P CA 2.015 65.166 63.100 0.085 0.000 0.780 41 P CB 0.087 31.851 31.700 0.107 0.000 0.772 42 G N 2.144 110.985 108.800 0.068 0.000 2.353 42 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.294 42 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.294 42 G C -0.068 174.863 174.900 0.051 0.000 1.077 42 G CA -0.149 44.985 45.100 0.058 0.000 1.098 42 G HN 0.516 nan 8.290 nan 0.000 0.511 43 K N -1.213 119.217 120.400 0.051 0.000 2.305 43 K HA 0.740 5.060 4.320 -0.000 0.000 0.268 43 K C 0.843 177.469 176.600 0.043 0.000 1.034 43 K CA -0.170 56.144 56.287 0.046 0.000 0.879 43 K CB 1.332 33.861 32.500 0.050 0.000 1.506 43 K HN 0.496 nan 8.250 nan 0.000 0.425 44 G N 0.228 109.053 108.800 0.042 0.000 2.532 44 G HA2 0.528 4.488 3.960 -0.000 0.000 0.291 44 G HA3 0.528 4.488 3.960 -0.000 0.000 0.291 44 G C -0.784 174.152 174.900 0.060 0.000 1.349 44 G CA -0.661 44.463 45.100 0.040 0.000 1.038 44 G HN 0.272 nan 8.290 nan 0.000 0.518 45 L N 0.618 121.881 121.223 0.067 0.000 2.255 45 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 45 L C 0.344 177.292 176.870 0.130 0.000 1.046 45 L CA -0.255 54.651 54.840 0.110 0.000 0.816 45 L CB 1.251 43.382 42.059 0.120 0.000 1.197 45 L HN 0.593 nan 8.230 nan 0.000 0.427 46 E N 3.217 123.495 120.200 0.129 0.000 2.200 46 E HA 0.081 4.431 4.350 -0.000 0.000 0.283 46 E C -1.086 175.639 176.600 0.209 0.000 1.015 46 E CA -0.824 55.664 56.400 0.146 0.000 0.819 46 E CB 0.916 30.672 29.700 0.094 0.000 1.081 46 E HN 0.472 nan 8.360 nan 0.000 0.397 47 W N 5.328 126.673 121.300 0.075 0.000 2.238 47 W HA 0.222 4.882 4.660 -0.000 0.000 0.321 47 W C -0.397 176.221 176.519 0.166 0.000 1.293 47 W CA -0.202 57.204 57.345 0.100 0.000 1.204 47 W CB 1.001 30.473 29.460 0.021 0.000 1.167 47 W HN 0.404 nan 8.180 nan 0.000 0.553 48 V N 4.259 123.800 119.914 -0.620 0.000 2.950 48 V HA 0.522 4.642 4.120 -0.000 0.000 0.231 48 V C 0.498 176.097 176.094 -0.825 0.000 1.205 48 V CA 0.788 62.822 62.300 -0.442 0.000 1.239 48 V CB -0.111 31.742 31.823 0.051 0.000 1.050 48 V HN 0.697 nan 8.190 nan 0.000 0.498 49 A N -1.142 121.180 122.820 -0.829 0.000 2.612 49 A HA 0.821 5.141 4.320 -0.000 0.000 0.293 49 A C -0.574 177.049 177.584 0.065 0.000 1.075 49 A CA 0.126 51.909 52.037 -0.423 0.000 0.680 49 A CB 1.672 20.756 19.000 0.140 0.000 1.279 49 A HN 0.629 nan 8.150 nan 0.000 0.411 50 G N -0.099 108.951 108.800 0.416 0.000 2.731 50 G HA2 0.586 4.546 3.960 -0.000 0.000 0.298 50 G HA3 0.586 4.546 3.960 -0.000 0.000 0.298 50 G C -1.530 173.601 174.900 0.386 0.000 1.424 50 G CA -0.315 45.114 45.100 0.548 0.000 1.029 50 G HN 1.050 nan 8.290 nan 0.000 0.518 51 I N 1.249 121.929 120.570 0.183 0.000 2.441 51 I HA 0.556 4.726 4.170 -0.000 0.000 0.295 51 I C 0.406 176.328 176.117 -0.325 0.000 0.994 51 I CA -0.416 60.865 61.300 -0.030 0.000 1.144 51 I CB 2.051 40.069 38.000 0.029 0.000 1.314 51 I HN 0.431 nan 8.210 nan 0.000 0.445 52 T N 7.669 121.866 114.554 -0.595 0.000 2.868 52 T HA 0.306 4.656 4.350 -0.000 0.000 0.292 52 T C -2.462 171.969 174.700 -0.448 0.000 1.028 52 T CA -0.740 60.782 62.100 -0.963 0.000 1.059 52 T CB 0.945 69.422 68.868 -0.651 0.000 0.991 52 T HN 0.390 nan 8.240 nan 0.000 0.531 53 P HA 0.191 nan 4.420 nan 0.000 0.264 53 P C 0.180 177.420 177.300 -0.100 0.000 1.183 53 P CA 0.620 63.635 63.100 -0.143 0.000 0.763 53 P CB 0.261 31.891 31.700 -0.115 0.000 0.807 54 A N 3.414 126.207 122.820 -0.045 0.000 3.413 54 A HA -0.083 4.237 4.320 -0.000 0.000 0.268 54 A C 1.385 178.951 177.584 -0.031 0.000 1.128 54 A CA 1.378 53.400 52.037 -0.026 0.000 1.062 54 A CB -2.511 16.478 19.000 -0.019 0.000 1.121 54 A HN 1.172 nan 8.150 nan 0.000 0.895 55 G N -2.569 106.199 108.800 -0.054 0.000 2.225 55 G HA2 0.081 4.041 3.960 -0.000 0.000 0.264 55 G HA3 0.081 4.041 3.960 -0.000 0.000 0.264 55 G C 1.692 176.559 174.900 -0.054 0.000 1.060 55 G CA 1.099 46.168 45.100 -0.051 0.000 0.833 55 G HN 2.202 nan 8.290 nan 0.000 0.498 56 G N -1.296 107.470 108.800 -0.057 0.000 2.403 56 G HA2 0.327 4.287 3.960 -0.000 0.000 0.216 56 G HA3 0.327 4.287 3.960 -0.000 0.000 0.216 56 G C 0.478 175.415 174.900 0.062 0.000 1.154 56 G CA 1.307 46.408 45.100 0.002 0.000 0.784 56 G HN 0.716 nan 8.290 nan 0.000 0.538 57 Y N -2.070 118.117 120.300 -0.189 0.000 2.705 57 Y HA 0.557 5.107 4.550 -0.000 0.000 0.332 57 Y C -1.007 174.693 175.900 -0.332 0.000 1.221 57 Y CA -0.757 57.191 58.100 -0.252 0.000 1.059 57 Y CB 2.150 40.466 38.460 -0.240 0.000 1.298 57 Y HN -0.103 nan 8.280 nan 0.000 0.459 58 T N 1.982 116.296 114.554 -0.400 0.000 3.032 58 T HA 0.598 4.948 4.350 -0.000 0.000 0.312 58 T C -2.187 172.151 174.700 -0.604 0.000 1.078 58 T CA -0.458 61.408 62.100 -0.389 0.000 1.028 58 T CB 0.374 69.071 68.868 -0.285 0.000 1.091 58 T HN 0.395 nan 8.240 nan 0.000 0.457 59 Y N 2.368 122.583 120.300 -0.142 0.000 2.477 59 Y HA 0.673 5.223 4.550 -0.000 0.000 0.347 59 Y C -0.906 174.860 175.900 -0.223 0.000 0.981 59 Y CA -1.036 57.098 58.100 0.056 0.000 1.033 59 Y CB 1.691 40.468 38.460 0.528 0.000 1.245 59 Y HN 0.577 nan 8.280 nan 0.000 0.455 60 Y N 0.563 121.155 120.300 0.487 0.000 2.477 60 Y HA 0.715 5.265 4.550 -0.000 0.000 0.347 60 Y C 0.134 176.177 175.900 0.238 0.000 0.981 60 Y CA -1.570 56.639 58.100 0.181 0.000 1.033 60 Y CB 1.766 40.288 38.460 0.103 0.000 1.245 60 Y HN 0.746 nan 8.280 nan 0.000 0.455 61 A N 1.240 124.167 122.820 0.178 0.000 2.425 61 A HA 0.096 4.415 4.320 -0.000 0.000 0.242 61 A C 0.686 178.383 177.584 0.188 0.000 1.077 61 A CA -0.155 52.050 52.037 0.280 0.000 0.781 61 A CB 0.165 19.270 19.000 0.175 0.000 1.020 61 A HN 0.926 nan 8.150 nan 0.000 0.494 62 D N 0.744 121.253 120.400 0.180 0.000 2.182 62 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 62 D C 2.230 178.553 176.300 0.038 0.000 0.986 62 D CA 2.112 56.177 54.000 0.108 0.000 0.847 62 D CB -0.092 40.770 40.800 0.103 0.000 0.942 62 D HN 0.651 nan 8.370 nan 0.000 0.467 63 S N -1.131 114.586 115.700 0.029 0.000 2.547 63 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 63 S C 1.550 176.071 174.600 -0.132 0.000 0.980 63 S CA 0.399 58.583 58.200 -0.026 0.000 0.941 63 S CB 0.361 63.563 63.200 0.003 0.000 0.763 63 S HN 0.123 nan 8.310 nan 0.000 0.532 64 V N -0.540 119.271 119.914 -0.172 0.000 3.309 64 V HA 0.264 4.384 4.120 -0.000 0.000 0.268 64 V C 0.441 176.323 176.094 -0.353 0.000 1.631 64 V CA -0.380 61.666 62.300 -0.424 0.000 1.018 64 V CB 0.362 31.889 31.823 -0.494 0.000 0.841 64 V HN 0.258 nan 8.190 nan 0.000 0.418 65 K N 1.328 121.645 120.400 -0.138 0.000 2.477 65 K HA 0.085 4.405 4.320 -0.000 0.000 0.275 65 K C 1.265 177.760 176.600 -0.175 0.000 1.054 65 K CA 1.384 57.608 56.287 -0.106 0.000 1.135 65 K CB 0.106 32.630 32.500 0.041 0.000 0.854 65 K HN 0.658 nan 8.250 nan 0.000 0.484 66 G N 4.214 112.861 108.800 -0.255 0.000 2.217 66 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 66 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 66 G C 0.932 175.740 174.900 -0.153 0.000 0.990 66 G CA 0.424 45.417 45.100 -0.178 0.000 0.627 66 G HN 0.701 nan 8.290 nan 0.000 0.522 67 R N -1.289 119.102 120.500 -0.181 0.000 2.250 67 R HA 0.389 4.728 4.340 -0.000 0.000 0.194 67 R C 0.078 176.509 176.300 0.217 0.000 0.927 67 R CA 0.315 56.385 56.100 -0.050 0.000 1.052 67 R CB 0.405 30.619 30.300 -0.145 0.000 1.055 67 R HN 0.261 nan 8.270 nan 0.000 0.537 68 F N 0.466 120.264 119.950 -0.252 0.000 2.522 68 F HA 0.419 4.946 4.527 -0.000 0.000 0.324 68 F C 0.180 175.782 175.800 -0.331 0.000 1.077 68 F CA -1.383 56.476 58.000 -0.234 0.000 0.944 68 F CB 1.971 40.880 39.000 -0.153 0.000 1.175 68 F HN -0.317 nan 8.300 nan 0.000 0.468 69 T N 3.830 118.395 114.554 0.018 0.000 2.824 69 T HA 0.547 4.897 4.350 -0.000 0.000 0.282 69 T C -0.522 174.304 174.700 0.209 0.000 0.993 69 T CA -0.417 61.739 62.100 0.095 0.000 0.967 69 T CB 1.746 70.632 68.868 0.029 0.000 0.960 69 T HN 0.510 nan 8.240 nan 0.000 0.441 70 I N 2.360 123.178 120.570 0.413 0.000 2.392 70 I HA 0.723 4.893 4.170 -0.000 0.000 0.295 70 I C -0.125 176.132 176.117 0.234 0.000 0.985 70 I CA 0.178 61.656 61.300 0.296 0.000 1.221 70 I CB 1.208 39.407 38.000 0.332 0.000 1.366 70 I HN 0.673 nan 8.210 nan 0.000 0.467 71 S N 4.636 120.483 115.700 0.246 0.000 2.757 71 S HA 0.957 5.427 4.470 -0.000 0.000 0.285 71 S C -1.576 173.179 174.600 0.258 0.000 1.196 71 S CA -0.017 58.310 58.200 0.211 0.000 0.856 71 S CB 1.616 64.925 63.200 0.182 0.000 1.212 71 S HN 0.997 nan 8.310 nan 0.000 0.516 72 A N 0.854 123.816 122.820 0.237 0.000 2.610 72 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 72 A C -2.246 175.476 177.584 0.229 0.000 1.086 72 A CA -0.407 51.744 52.037 0.190 0.000 0.677 72 A CB 1.688 20.724 19.000 0.061 0.000 1.278 72 A HN 0.629 nan 8.150 nan 0.000 0.414 73 D N 0.844 121.368 120.400 0.206 0.000 2.469 73 D HA 0.369 5.009 4.640 -0.000 0.000 0.251 73 D C 1.267 177.610 176.300 0.071 0.000 1.173 73 D CA 0.468 54.580 54.000 0.186 0.000 0.882 73 D CB 1.580 42.574 40.800 0.324 0.000 1.129 73 D HN 0.609 nan 8.370 nan 0.000 0.549 74 T N 0.053 114.632 114.554 0.043 0.000 2.821 74 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 74 T C 1.890 176.592 174.700 0.003 0.000 1.046 74 T CA 1.518 63.624 62.100 0.009 0.000 1.139 74 T CB -0.229 68.645 68.868 0.010 0.000 0.871 74 T HN 0.269 nan 8.240 nan 0.000 0.454 75 S N 1.639 117.350 115.700 0.018 0.000 2.440 75 S HA -0.084 4.386 4.470 -0.000 0.000 0.238 75 S C 1.782 176.387 174.600 0.009 0.000 1.010 75 S CA 0.885 59.093 58.200 0.013 0.000 0.972 75 S CB -0.493 62.718 63.200 0.019 0.000 0.774 75 S HN 0.694 nan 8.310 nan 0.000 0.501 76 K N 0.723 121.133 120.400 0.017 0.000 2.374 76 K HA 0.274 4.594 4.320 -0.000 0.000 0.202 76 K C 0.185 176.760 176.600 -0.041 0.000 1.040 76 K CA -0.084 56.208 56.287 0.009 0.000 1.085 76 K CB -0.066 32.471 32.500 0.063 0.000 0.873 76 K HN 0.453 nan 8.250 nan 0.000 0.539 77 N N 1.930 120.593 118.700 -0.062 0.000 2.716 77 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 77 N C -1.388 174.021 175.510 -0.168 0.000 1.033 77 N CA 0.567 53.543 53.050 -0.124 0.000 0.727 77 N CB -0.388 38.004 38.487 -0.159 0.000 0.950 77 N HN 0.088 nan 8.380 nan 0.000 0.541 78 T N 0.054 114.505 114.554 -0.171 0.000 2.921 78 T HA 0.639 4.989 4.350 -0.000 0.000 0.297 78 T C -0.298 174.116 174.700 -0.476 0.000 1.013 78 T CA -0.233 61.683 62.100 -0.308 0.000 0.990 78 T CB 1.920 70.597 68.868 -0.318 0.000 1.023 78 T HN 0.345 nan 8.240 nan 0.000 0.447 79 A N 2.541 125.116 122.820 -0.409 0.000 2.294 79 A HA 0.906 5.226 4.320 -0.000 0.000 0.330 79 A C -1.527 175.844 177.584 -0.355 0.000 1.133 79 A CA -0.533 51.349 52.037 -0.257 0.000 0.836 79 A CB 0.625 19.619 19.000 -0.011 0.000 1.190 79 A HN 0.778 nan 8.150 nan 0.000 0.492 80 Y N -0.992 119.493 120.300 0.309 0.000 2.576 80 Y HA 0.624 5.174 4.550 -0.000 0.000 0.346 80 Y C -0.645 175.304 175.900 0.082 0.000 1.018 80 Y CA -0.888 57.333 58.100 0.203 0.000 1.050 80 Y CB 2.162 40.652 38.460 0.050 0.000 1.280 80 Y HN 0.535 nan 8.280 nan 0.000 0.474 81 L N 2.589 123.696 121.223 -0.193 0.000 2.427 81 L HA 0.489 4.829 4.340 -0.000 0.000 0.264 81 L C -1.006 175.579 176.870 -0.475 0.000 0.989 81 L CA -0.657 53.832 54.840 -0.586 0.000 0.865 81 L CB 1.343 42.480 42.059 -1.536 0.000 1.209 81 L HN 0.664 nan 8.230 nan 0.000 0.430 82 Q N 4.731 124.349 119.800 -0.302 0.000 2.307 82 Q HA 0.493 4.833 4.340 -0.000 0.000 0.259 82 Q C -1.212 174.510 176.000 -0.464 0.000 0.998 82 Q CA 0.554 56.172 55.803 -0.308 0.000 0.923 82 Q CB 0.896 29.530 28.738 -0.174 0.000 1.196 82 Q HN 0.678 nan 8.270 nan 0.000 0.416 83 M N 4.483 123.731 119.600 -0.587 0.000 2.044 83 M HA 0.419 4.899 4.480 -0.000 0.000 0.333 83 M C -0.736 175.396 176.300 -0.279 0.000 1.004 83 M CA -0.436 54.379 55.300 -0.809 0.000 0.954 83 M CB 1.066 33.006 32.600 -1.100 0.000 1.468 83 M HN 0.523 nan 8.290 nan 0.000 0.414 84 N N 0.681 119.363 118.700 -0.030 0.000 2.477 84 N HA 0.359 5.099 4.740 -0.000 0.000 0.284 84 N C -0.168 175.403 175.510 0.101 0.000 1.182 84 N CA -0.271 52.791 53.050 0.021 0.000 0.949 84 N CB 1.540 40.035 38.487 0.013 0.000 1.204 84 N HN 0.629 nan 8.380 nan 0.000 0.526 85 S N -0.101 115.626 115.700 0.046 0.000 3.378 85 S HA -0.196 4.274 4.470 -0.000 0.000 0.365 85 S C 0.341 174.991 174.600 0.083 0.000 0.951 85 S CA 0.164 58.392 58.200 0.046 0.000 1.274 85 S CB -1.574 61.642 63.200 0.027 0.000 0.915 85 S HN 0.391 nan 8.310 nan 0.000 0.513 86 L N 1.392 122.667 121.223 0.086 0.000 2.456 86 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 86 L C 1.221 178.143 176.870 0.086 0.000 1.189 86 L CA 0.441 55.352 54.840 0.119 0.000 0.846 86 L CB 0.340 42.439 42.059 0.067 0.000 1.111 86 L HN 0.381 nan 8.230 nan 0.000 0.475 87 R N 1.994 122.554 120.500 0.099 0.000 2.873 87 R HA 0.517 4.857 4.340 -0.000 0.000 0.264 87 R C 0.672 177.024 176.300 0.087 0.000 1.026 87 R CA -0.393 55.750 56.100 0.073 0.000 1.002 87 R CB 1.178 31.507 30.300 0.050 0.000 1.174 87 R HN 0.696 nan 8.270 nan 0.000 0.488 88 A N 1.446 124.310 122.820 0.074 0.000 1.892 88 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 88 A C 1.522 179.165 177.584 0.098 0.000 1.188 88 A CA 1.901 53.989 52.037 0.085 0.000 0.631 88 A CB -0.529 18.513 19.000 0.069 0.000 0.822 88 A HN 0.820 nan 8.150 nan 0.000 0.447 89 E N -0.091 120.160 120.200 0.085 0.000 2.438 89 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 89 E C -0.255 176.414 176.600 0.115 0.000 1.110 89 E CA 0.646 57.099 56.400 0.087 0.000 0.893 89 E CB -0.313 29.424 29.700 0.061 0.000 0.990 89 E HN 0.537 nan 8.360 nan 0.000 0.490 90 D N 1.024 121.517 120.400 0.156 0.000 2.354 90 D HA 0.003 4.643 4.640 -0.000 0.000 0.209 90 D C -0.078 176.408 176.300 0.310 0.000 1.015 90 D CA 0.300 54.455 54.000 0.257 0.000 0.867 90 D CB 0.252 41.235 40.800 0.306 0.000 0.933 90 D HN 0.050 nan 8.370 nan 0.000 0.520 91 T N 1.569 116.251 114.554 0.214 0.000 2.793 91 T HA 0.384 4.734 4.350 -0.000 0.000 0.289 91 T C 0.082 174.900 174.700 0.197 0.000 0.956 91 T CA 0.181 62.405 62.100 0.206 0.000 1.177 91 T CB 0.414 69.376 68.868 0.158 0.000 0.897 91 T HN 0.136 nan 8.240 nan 0.000 0.533 92 A N 3.445 126.416 122.820 0.250 0.000 2.567 92 A HA 0.582 4.902 4.320 -0.000 0.000 0.291 92 A C -0.906 176.781 177.584 0.172 0.000 1.048 92 A CA -0.862 51.248 52.037 0.121 0.000 0.661 92 A CB 0.812 19.750 19.000 -0.103 0.000 1.288 92 A HN 0.553 nan 8.150 nan 0.000 0.424 93 V N 0.981 120.919 119.914 0.039 0.000 2.555 93 V HA 0.343 4.463 4.120 -0.000 0.000 0.286 93 V C -0.869 175.153 176.094 -0.119 0.000 1.044 93 V CA 0.210 62.490 62.300 -0.034 0.000 1.026 93 V CB 0.107 31.834 31.823 -0.159 0.000 0.981 93 V HN 0.633 nan 8.190 nan 0.000 0.480 94 Y N 4.170 124.387 120.300 -0.138 0.000 2.331 94 Y HA 0.573 5.123 4.550 -0.000 0.000 0.338 94 Y C -0.180 175.751 175.900 0.051 0.000 0.976 94 Y CA -0.629 57.511 58.100 0.067 0.000 1.137 94 Y CB 1.190 39.745 38.460 0.159 0.000 1.172 94 Y HN 0.538 nan 8.280 nan 0.000 0.478 95 Y N 1.924 122.495 120.300 0.453 0.000 2.457 95 Y HA 0.561 5.111 4.550 -0.000 0.000 0.333 95 Y C 0.356 176.371 175.900 0.192 0.000 1.119 95 Y CA -1.014 57.316 58.100 0.383 0.000 1.143 95 Y CB 1.282 40.061 38.460 0.532 0.000 1.230 95 Y HN 0.673 nan 8.280 nan 0.000 0.469 96 c N 0.548 119.147 118.600 -0.002 0.000 2.529 96 c HA 1.024 5.594 4.570 -0.000 0.000 0.329 96 c C -0.354 173.521 174.090 -0.357 0.000 1.194 96 c CA -0.850 55.132 56.329 -0.578 0.000 1.779 96 c CB 0.509 42.291 42.510 -1.214 0.000 2.322 96 c HN 1.022 nan 8.230 nan 0.000 0.500 97 A N 2.408 124.944 122.820 -0.472 0.000 2.547 97 A HA 0.841 5.161 4.320 -0.000 0.000 0.297 97 A C -0.519 176.915 177.584 -0.251 0.000 1.056 97 A CA -0.754 50.937 52.037 -0.577 0.000 0.688 97 A CB 1.086 19.257 19.000 -1.382 0.000 1.282 97 A HN 1.243 nan 8.150 nan 0.000 0.400 98 R N 0.633 121.029 120.500 -0.173 0.000 2.500 98 R HA 0.815 5.155 4.340 -0.000 0.000 0.275 98 R C -1.287 175.096 176.300 0.138 0.000 1.051 98 R CA -0.182 55.913 56.100 -0.007 0.000 1.088 98 R CB 0.921 31.066 30.300 -0.259 0.000 1.063 98 R HN 0.855 nan 8.270 nan 0.000 0.511 99 F N 1.873 121.928 119.950 0.175 0.000 2.678 99 F HA 0.601 5.128 4.527 -0.000 0.000 0.308 99 F C -1.879 174.077 175.800 0.260 0.000 1.118 99 F CA -0.685 57.389 58.000 0.123 0.000 0.959 99 F CB 2.122 41.125 39.000 0.006 0.000 1.305 99 F HN 0.419 nan 8.300 nan 0.000 0.443 100 V N 4.986 124.387 119.914 -0.855 0.000 3.204 100 V HA 0.305 4.425 4.120 -0.000 0.000 0.298 100 V C -0.544 174.973 176.094 -0.961 0.000 1.328 100 V CA -0.512 61.477 62.300 -0.519 0.000 1.035 100 V CB 2.336 34.043 31.823 -0.193 0.000 1.095 100 V HN 0.788 nan 8.190 nan 0.000 0.442 101 F N 2.364 122.036 119.950 -0.463 0.000 2.661 101 F HA 0.270 4.797 4.527 -0.000 0.000 0.298 101 F C 0.949 176.708 175.800 -0.069 0.000 1.137 101 F CA 0.444 58.273 58.000 -0.285 0.000 1.454 101 F CB 0.087 38.993 39.000 -0.158 0.000 1.103 101 F HN 0.338 nan 8.300 nan 0.000 0.577 102 F N 0.585 120.608 119.950 0.121 0.000 2.490 102 F HA 0.061 4.588 4.527 -0.000 0.000 0.336 102 F C 0.589 176.467 175.800 0.130 0.000 1.178 102 F CA -1.387 56.683 58.000 0.118 0.000 1.301 102 F CB 0.214 39.236 39.000 0.036 0.000 1.175 102 F HN -0.383 nan 8.300 nan 0.000 0.593 103 L N 3.590 125.017 121.223 0.340 0.000 2.615 103 L HA -0.082 4.258 4.340 -0.000 0.000 0.284 103 L C -1.083 175.798 176.870 0.017 0.000 1.237 103 L CA -0.886 53.998 54.840 0.073 0.000 0.905 103 L CB -0.479 41.600 42.059 0.032 0.000 1.149 103 L HN 0.435 nan 8.230 nan 0.000 0.499 104 P HA 0.022 nan 4.420 nan 0.000 0.261 104 P C -0.154 176.803 177.300 -0.572 0.000 1.352 104 P CA -0.382 62.523 63.100 -0.325 0.000 0.891 104 P CB -0.283 31.287 31.700 -0.217 0.000 1.383 105 Y N -1.747 118.458 120.300 -0.158 0.000 2.958 105 Y HA -0.058 4.492 4.550 -0.000 0.000 0.212 105 Y C -0.269 175.570 175.900 -0.102 0.000 1.168 105 Y CA -0.288 57.602 58.100 -0.349 0.000 0.896 105 Y CB -2.689 35.656 38.460 -0.191 0.000 1.183 105 Y HN 0.353 nan 8.280 nan 0.000 0.476 106 A N 1.610 124.407 122.820 -0.038 0.000 2.602 106 A HA 0.802 5.122 4.320 -0.000 0.000 0.290 106 A C -0.444 177.223 177.584 0.139 0.000 1.114 106 A CA -1.275 50.841 52.037 0.131 0.000 0.683 106 A CB 1.003 20.015 19.000 0.020 0.000 1.281 106 A HN 0.411 nan 8.150 nan 0.000 0.416 107 M N 2.498 122.189 119.600 0.152 0.000 2.557 107 M HA 0.136 4.616 4.480 -0.000 0.000 0.328 107 M C 0.298 176.655 176.300 0.094 0.000 1.423 107 M CA -0.265 55.052 55.300 0.028 0.000 1.418 107 M CB 0.186 32.661 32.600 -0.207 0.000 1.381 107 M HN 0.797 nan 8.290 nan 0.000 0.467 108 D N 1.615 122.012 120.400 -0.005 0.000 2.183 108 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 108 D C -0.297 175.855 176.300 -0.247 0.000 0.962 108 D CA 1.244 55.188 54.000 -0.093 0.000 0.849 108 D CB -0.027 40.706 40.800 -0.111 0.000 0.978 108 D HN 0.351 nan 8.370 nan 0.000 0.488 109 Y N -1.126 119.143 120.300 -0.051 0.000 2.376 109 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 109 Y C -0.707 175.187 175.900 -0.010 0.000 0.965 109 Y CA -1.167 56.937 58.100 0.008 0.000 1.078 109 Y CB 1.436 39.809 38.460 -0.145 0.000 1.193 109 Y HN -0.202 nan 8.280 nan 0.000 0.452 110 W N 0.860 122.203 121.300 0.072 0.000 2.799 110 W HA 0.689 5.349 4.660 -0.000 0.000 0.349 110 W C 0.389 176.972 176.519 0.106 0.000 1.100 110 W CA -1.197 56.183 57.345 0.058 0.000 1.174 110 W CB 1.314 30.765 29.460 -0.015 0.000 1.427 110 W HN 0.698 nan 8.180 nan 0.000 0.547 111 G N 0.642 109.644 108.800 0.337 0.000 2.667 111 G HA2 0.224 4.184 3.960 -0.000 0.000 0.250 111 G HA3 0.224 4.184 3.960 -0.000 0.000 0.250 111 G C 0.267 175.403 174.900 0.393 0.000 1.212 111 G CA -0.320 44.952 45.100 0.287 0.000 0.874 111 G HN 0.544 nan 8.290 nan 0.000 0.561 112 Q N -0.424 119.543 119.800 0.279 0.000 2.297 112 Q HA 0.359 4.699 4.340 -0.000 0.000 0.204 112 Q C 1.193 177.372 176.000 0.298 0.000 0.962 112 Q CA 0.549 56.512 55.803 0.266 0.000 0.879 112 Q CB -0.257 28.574 28.738 0.155 0.000 0.947 112 Q HN 1.506 nan 8.270 nan 0.000 0.462 113 G N -0.096 108.807 108.800 0.172 0.000 2.697 113 G HA2 0.089 4.049 3.960 -0.000 0.000 0.686 113 G HA3 0.089 4.049 3.960 -0.000 0.000 0.686 113 G C -0.585 174.285 174.900 -0.049 0.000 1.179 113 G CA -0.564 44.419 45.100 -0.195 0.000 0.765 113 G HN 0.406 nan 8.290 nan 0.000 0.649 114 T N -0.165 114.374 114.554 -0.025 0.000 2.876 114 T HA 0.700 5.050 4.350 -0.000 0.000 0.289 114 T C 0.178 174.890 174.700 0.020 0.000 1.014 114 T CA -0.798 61.309 62.100 0.012 0.000 0.986 114 T CB 2.344 71.237 68.868 0.042 0.000 1.021 114 T HN 0.885 nan 8.240 nan 0.000 0.458 115 L N 2.798 124.022 121.223 0.002 0.000 2.319 115 L HA 0.532 4.872 4.340 -0.000 0.000 0.280 115 L C -0.807 176.074 176.870 0.018 0.000 1.099 115 L CA -0.582 54.271 54.840 0.022 0.000 0.828 115 L CB 0.765 42.816 42.059 -0.013 0.000 1.150 115 L HN 0.535 nan 8.230 nan 0.000 0.442 116 V N 3.377 123.337 119.914 0.077 0.000 2.409 116 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 116 V C 0.091 176.224 176.094 0.064 0.000 1.020 116 V CA -0.468 61.837 62.300 0.008 0.000 0.848 116 V CB 1.785 33.534 31.823 -0.124 0.000 0.990 116 V HN 0.795 nan 8.190 nan 0.000 0.430 117 T N 4.284 118.850 114.554 0.021 0.000 2.809 117 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 117 T C -0.920 173.821 174.700 0.068 0.000 0.992 117 T CA -0.478 61.654 62.100 0.054 0.000 0.957 117 T CB 1.381 70.248 68.868 -0.000 0.000 0.942 117 T HN 0.295 nan 8.240 nan 0.000 0.439 118 V N 4.713 124.691 119.914 0.106 0.000 2.311 118 V HA 0.715 4.835 4.120 -0.000 0.000 0.275 118 V C 0.243 176.419 176.094 0.137 0.000 1.022 118 V CA -0.512 61.849 62.300 0.102 0.000 0.830 118 V CB 0.655 32.533 31.823 0.092 0.000 1.012 118 V HN 1.008 nan 8.190 nan 0.000 0.452 119 S N 2.567 118.360 115.700 0.155 0.000 2.550 119 S HA 0.421 4.891 4.470 -0.000 0.000 0.270 119 S C 0.872 175.554 174.600 0.137 0.000 1.145 119 S CA -0.029 58.279 58.200 0.182 0.000 0.852 119 S CB 2.285 65.696 63.200 0.353 0.000 1.119 119 S HN 0.675 nan 8.310 nan 0.000 0.465 120 S N 1.761 117.511 115.700 0.083 0.000 2.489 120 S HA 0.265 4.735 4.470 -0.000 0.000 0.228 120 S C 1.005 175.635 174.600 0.050 0.000 0.995 120 S CA 0.340 58.572 58.200 0.053 0.000 0.934 120 S CB -0.353 62.860 63.200 0.021 0.000 0.771 120 S HN 0.991 nan 8.310 nan 0.000 0.522 121 A N 2.606 125.450 122.820 0.040 0.000 2.425 121 A HA 0.520 4.840 4.320 -0.000 0.000 0.242 121 A C 0.731 178.400 177.584 0.143 0.000 1.077 121 A CA -0.350 51.678 52.037 -0.015 0.000 0.781 121 A CB 0.112 18.912 19.000 -0.332 0.000 1.020 121 A HN 0.463 nan 8.150 nan 0.000 0.494 122 S N 0.538 116.310 115.700 0.119 0.000 2.687 122 S HA 0.562 5.032 4.470 -0.000 0.000 0.283 122 S C 0.163 174.930 174.600 0.279 0.000 1.170 122 S CA -0.430 57.872 58.200 0.169 0.000 1.008 122 S CB 0.751 64.009 63.200 0.097 0.000 1.026 122 S HN 0.731 nan 8.310 nan 0.000 0.541 123 T N 2.189 116.883 114.554 0.233 0.000 2.934 123 T HA 0.212 4.562 4.350 -0.000 0.000 0.306 123 T C -0.084 174.766 174.700 0.250 0.000 1.042 123 T CA 0.192 62.444 62.100 0.253 0.000 1.145 123 T CB -0.081 68.877 68.868 0.149 0.000 0.982 123 T HN 0.581 nan 8.240 nan 0.000 0.544 124 K N 1.531 122.129 120.400 0.329 0.000 2.535 124 K HA 0.480 4.800 4.320 -0.000 0.000 0.250 124 K C 0.089 176.842 176.600 0.255 0.000 0.948 124 K CA -0.648 55.788 56.287 0.248 0.000 0.796 124 K CB 1.634 34.256 32.500 0.203 0.000 1.216 124 K HN 0.783 nan 8.250 nan 0.000 0.432 125 G N 4.284 113.201 108.800 0.195 0.000 2.442 125 G HA2 0.281 4.241 3.960 -0.000 0.000 0.249 125 G HA3 0.281 4.241 3.960 -0.000 0.000 0.249 125 G C -2.411 172.519 174.900 0.049 0.000 1.263 125 G CA -0.773 44.416 45.100 0.148 0.000 0.846 125 G HN 0.352 nan 8.290 nan 0.000 0.555 126 P HA 0.323 nan 4.420 nan 0.000 0.281 126 P C -0.362 176.889 177.300 -0.081 0.000 1.264 126 P CA -0.522 62.572 63.100 -0.010 0.000 0.824 126 P CB 1.591 33.263 31.700 -0.047 0.000 1.092 127 S N -0.444 115.172 115.700 -0.139 0.000 2.654 127 S HA 0.542 5.012 4.470 -0.000 0.000 0.283 127 S C -0.214 174.038 174.600 -0.580 0.000 1.180 127 S CA -0.638 57.335 58.200 -0.378 0.000 1.021 127 S CB 0.968 63.895 63.200 -0.454 0.000 1.018 127 S HN 0.251 nan 8.310 nan 0.000 0.532 128 V N 2.538 122.018 119.914 -0.723 0.000 2.483 128 V HA 0.573 4.693 4.120 -0.000 0.000 0.297 128 V C -1.431 174.296 176.094 -0.613 0.000 1.027 128 V CA -0.623 61.349 62.300 -0.547 0.000 0.855 128 V CB 0.687 32.353 31.823 -0.262 0.000 0.995 128 V HN 0.748 nan 8.190 nan 0.000 0.424 129 F N 5.222 125.189 119.950 0.029 0.000 2.551 129 F HA 0.695 5.222 4.527 -0.000 0.000 0.316 129 F C -2.308 173.523 175.800 0.050 0.000 1.089 129 F CA -2.968 55.053 58.000 0.036 0.000 0.915 129 F CB 2.021 41.044 39.000 0.038 0.000 1.186 129 F HN 0.266 nan 8.300 nan 0.000 0.456 130 P HA 0.202 nan 4.420 nan 0.000 0.275 130 P C -0.753 176.652 177.300 0.176 0.000 1.227 130 P CA -0.126 63.084 63.100 0.182 0.000 0.781 130 P CB 1.110 32.902 31.700 0.153 0.000 0.906 131 L N 2.234 123.563 121.223 0.177 0.000 2.353 131 L HA 0.382 4.722 4.340 -0.000 0.000 0.269 131 L C 0.944 177.884 176.870 0.116 0.000 1.085 131 L CA -0.845 54.079 54.840 0.139 0.000 0.938 131 L CB 0.215 42.363 42.059 0.148 0.000 1.312 131 L HN 0.367 nan 8.230 nan 0.000 0.429 132 A N 4.974 127.851 122.820 0.095 0.000 2.524 132 A HA 0.372 4.692 4.320 -0.000 0.000 0.250 132 A C -1.931 175.686 177.584 0.055 0.000 1.078 132 A CA -0.887 51.198 52.037 0.080 0.000 0.761 132 A CB -0.474 18.568 19.000 0.070 0.000 1.012 132 A HN 0.408 nan 8.150 nan 0.000 0.500 133 P HA 0.040 nan 4.420 nan 0.000 0.263 133 P C 0.151 177.463 177.300 0.019 0.000 1.195 133 P CA 0.189 63.299 63.100 0.017 0.000 0.762 133 P CB 0.643 32.344 31.700 0.001 0.000 0.799 134 S N 2.370 118.078 115.700 0.013 0.000 2.573 134 S HA 0.208 4.678 4.470 -0.000 0.000 0.277 134 S C 0.839 175.445 174.600 0.011 0.000 1.346 134 S CA -0.347 57.861 58.200 0.013 0.000 1.034 134 S CB 0.084 63.289 63.200 0.009 0.000 0.879 134 S HN 0.620 nan 8.310 nan 0.000 0.528 142 T N -0.248 114.298 114.554 -0.013 0.000 2.861 142 T HA 0.816 5.166 4.350 -0.000 0.000 0.287 142 T C -0.231 174.450 174.700 -0.031 0.000 1.003 142 T CA 0.213 62.298 62.100 -0.024 0.000 0.977 142 T CB 2.253 71.102 68.868 -0.031 0.000 0.996 142 T HN 1.282 nan 8.240 nan 0.000 0.448 143 A N 1.757 124.550 122.820 -0.045 0.000 2.282 143 A HA 0.938 5.258 4.320 -0.000 0.000 0.319 143 A C 0.124 177.656 177.584 -0.086 0.000 1.121 143 A CA -0.865 51.142 52.037 -0.051 0.000 0.836 143 A CB 0.612 19.587 19.000 -0.043 0.000 1.146 143 A HN 1.441 nan 8.150 nan 0.000 0.494 144 A N 0.557 123.335 122.820 -0.070 0.000 2.342 144 A HA 0.753 5.073 4.320 -0.000 0.000 0.323 144 A C -0.485 177.050 177.584 -0.082 0.000 1.125 144 A CA -0.422 51.563 52.037 -0.086 0.000 0.785 144 A CB 0.530 19.511 19.000 -0.033 0.000 1.221 144 A HN 1.880 nan 8.150 nan 0.000 0.463 145 L N -0.249 120.895 121.223 -0.132 0.000 2.389 145 L HA 1.106 5.446 4.340 -0.000 0.000 0.249 145 L C 0.077 176.943 176.870 -0.006 0.000 1.083 145 L CA -0.206 54.598 54.840 -0.061 0.000 0.876 145 L CB 1.502 43.510 42.059 -0.085 0.000 1.489 145 L HN 1.274 nan 8.230 nan 0.000 0.412 146 G N -1.582 107.331 108.800 0.189 0.000 2.494 146 G HA2 0.538 4.498 3.960 -0.000 0.000 0.308 146 G HA3 0.538 4.498 3.960 -0.000 0.000 0.308 146 G C -2.096 173.074 174.900 0.449 0.000 1.263 146 G CA -0.283 45.067 45.100 0.416 0.000 0.840 146 G HN 0.791 nan 8.290 nan 0.000 0.479 147 c N -0.350 118.477 118.600 0.379 0.000 2.551 147 c HA 0.667 5.237 4.570 -0.000 0.000 0.332 147 c C -0.598 173.600 174.090 0.180 0.000 1.139 147 c CA -0.569 55.878 56.329 0.197 0.000 1.328 147 c CB 0.493 43.015 42.510 0.019 0.000 1.903 147 c HN 0.845 nan 8.230 nan 0.000 0.459 148 L N 5.047 126.371 121.223 0.169 0.000 2.272 148 L HA 0.755 5.095 4.340 -0.000 0.000 0.289 148 L C -0.655 176.283 176.870 0.113 0.000 1.032 148 L CA 0.223 55.168 54.840 0.175 0.000 0.810 148 L CB 1.151 43.348 42.059 0.229 0.000 1.205 148 L HN 0.488 nan 8.230 nan 0.000 0.422 149 V N 5.892 125.871 119.914 0.108 0.000 2.294 149 V HA 0.441 4.561 4.120 -0.000 0.000 0.272 149 V C 0.173 176.370 176.094 0.171 0.000 1.027 149 V CA -0.611 61.727 62.300 0.063 0.000 0.823 149 V CB 0.588 32.431 31.823 0.032 0.000 1.030 149 V HN 0.695 nan 8.190 nan 0.000 0.457 150 K N 2.680 123.156 120.400 0.127 0.000 2.207 150 K HA 0.401 4.721 4.320 -0.000 0.000 0.255 150 K C -0.832 175.864 176.600 0.161 0.000 0.941 150 K CA -0.520 55.874 56.287 0.179 0.000 0.825 150 K CB 1.295 33.947 32.500 0.252 0.000 1.119 150 K HN 0.698 nan 8.250 nan 0.000 0.430 151 D N 1.963 122.432 120.400 0.116 0.000 2.990 151 D HA -0.216 4.424 4.640 -0.000 0.000 0.245 151 D C -1.095 175.270 176.300 0.107 0.000 1.120 151 D CA 1.095 55.133 54.000 0.064 0.000 0.838 151 D CB -1.574 39.271 40.800 0.074 0.000 1.000 151 D HN 0.505 nan 8.370 nan 0.000 0.420 152 Y N -1.477 118.850 120.300 0.046 0.000 2.609 152 Y HA 0.824 5.374 4.550 -0.000 0.000 0.342 152 Y C -1.305 174.737 175.900 0.236 0.000 1.058 152 Y CA -1.688 56.393 58.100 -0.032 0.000 1.055 152 Y CB 1.728 39.948 38.460 -0.400 0.000 1.292 152 Y HN 0.008 nan 8.280 nan 0.000 0.476 153 F N 3.238 123.331 119.950 0.239 0.000 2.654 153 F HA 0.605 5.132 4.527 -0.000 0.000 0.314 153 F C -2.866 173.194 175.800 0.432 0.000 1.116 153 F CA -1.860 56.329 58.000 0.315 0.000 1.017 153 F CB 2.474 41.578 39.000 0.173 0.000 1.285 153 F HN 0.452 nan 8.300 nan 0.000 0.448 154 P HA 0.212 nan 4.420 nan 0.000 0.317 154 P C -0.966 176.338 177.300 0.006 0.000 1.307 154 P CA -0.218 62.439 63.100 -0.739 0.000 0.749 154 P CB 0.902 32.074 31.700 -0.880 0.000 1.377 155 E N 0.096 120.179 120.200 -0.195 0.000 2.408 155 E HA 0.169 4.519 4.350 -0.000 0.000 0.259 155 E C -1.805 174.771 176.600 -0.041 0.000 1.110 155 E CA -0.687 55.663 56.400 -0.083 0.000 0.929 155 E CB -0.374 29.150 29.700 -0.294 0.000 0.971 155 E HN 0.414 nan 8.360 nan 0.000 0.438 156 P HA 0.411 nan 4.420 nan 0.000 0.310 156 P C -1.007 176.274 177.300 -0.032 0.000 1.292 156 P CA -0.692 62.402 63.100 -0.009 0.000 0.861 156 P CB 1.268 32.946 31.700 -0.036 0.000 1.337 157 V N -0.635 119.208 119.914 -0.118 0.000 2.789 157 V HA 0.506 4.626 4.120 -0.000 0.000 0.311 157 V C -0.152 175.881 176.094 -0.101 0.000 1.073 157 V CA -0.276 61.904 62.300 -0.200 0.000 0.921 157 V CB 2.148 33.671 31.823 -0.499 0.000 1.009 157 V HN 0.604 nan 8.190 nan 0.000 0.426 158 T N 3.070 117.569 114.554 -0.091 0.000 2.918 158 T HA 0.789 5.139 4.350 -0.000 0.000 0.286 158 T C -0.807 173.848 174.700 -0.075 0.000 1.026 158 T CA -0.571 61.494 62.100 -0.059 0.000 1.031 158 T CB 1.908 70.746 68.868 -0.050 0.000 1.046 158 T HN 0.435 nan 8.240 nan 0.000 0.479 159 V N 2.077 121.959 119.914 -0.053 0.000 2.668 159 V HA 0.690 4.810 4.120 -0.000 0.000 0.304 159 V C -0.247 175.806 176.094 -0.068 0.000 1.071 159 V CA -0.980 61.261 62.300 -0.099 0.000 0.894 159 V CB 1.794 33.566 31.823 -0.085 0.000 1.008 159 V HN 1.100 nan 8.190 nan 0.000 0.425 160 S N 2.193 117.812 115.700 -0.135 0.000 2.638 160 S HA 0.860 5.330 4.470 -0.000 0.000 0.302 160 S C -1.607 172.886 174.600 -0.177 0.000 1.096 160 S CA -0.778 57.396 58.200 -0.044 0.000 0.953 160 S CB 1.992 65.188 63.200 -0.007 0.000 1.107 160 S HN 0.568 nan 8.310 nan 0.000 0.503 161 W N 0.575 121.887 121.300 0.019 0.000 2.702 161 W HA 0.562 5.222 4.660 -0.000 0.000 0.331 161 W C 0.211 176.759 176.519 0.049 0.000 1.049 161 W CA -0.336 57.035 57.345 0.044 0.000 1.230 161 W CB 0.718 30.208 29.460 0.051 0.000 1.408 161 W HN 0.976 nan 8.180 nan 0.000 0.492 162 N N 2.425 121.285 118.700 0.267 0.000 2.727 162 N HA -0.265 4.475 4.740 -0.000 0.000 0.249 162 N C 0.112 175.672 175.510 0.084 0.000 1.048 162 N CA 0.828 53.974 53.050 0.159 0.000 0.714 162 N CB -0.868 37.723 38.487 0.173 0.000 0.959 162 N HN 0.524 nan 8.380 nan 0.000 0.544 163 S N -1.985 113.742 115.700 0.045 0.000 3.587 163 S HA -0.190 4.280 4.470 -0.000 0.000 0.337 163 S C 1.292 175.912 174.600 0.034 0.000 1.119 163 S CA 1.687 59.898 58.200 0.018 0.000 0.976 163 S CB -1.474 61.731 63.200 0.009 0.000 0.922 163 S HN 1.244 nan 8.310 nan 0.000 0.503 164 G N -0.701 108.138 108.800 0.064 0.000 2.175 164 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.244 164 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.244 164 G C 0.824 175.767 174.900 0.071 0.000 0.982 164 G CA 0.895 46.035 45.100 0.067 0.000 0.641 164 G HN 1.669 nan 8.290 nan 0.000 0.527 165 A N -0.866 122.000 122.820 0.077 0.000 2.067 165 A HA 0.584 4.904 4.320 -0.000 0.000 0.217 165 A C 1.178 178.810 177.584 0.079 0.000 1.156 165 A CA 1.626 53.702 52.037 0.064 0.000 0.683 165 A CB 0.074 19.105 19.000 0.052 0.000 0.808 165 A HN 1.366 nan 8.150 nan 0.000 0.455 166 L N 0.690 121.988 121.223 0.125 0.000 2.276 166 L HA 0.489 4.829 4.340 -0.000 0.000 0.286 166 L C 0.827 177.751 176.870 0.090 0.000 1.024 166 L CA 0.722 55.632 54.840 0.117 0.000 0.826 166 L CB 1.529 43.697 42.059 0.182 0.000 1.211 166 L HN 0.254 nan 8.230 nan 0.000 0.422 167 T N -0.947 113.621 114.554 0.024 0.000 2.989 167 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 167 T C 0.851 175.505 174.700 -0.077 0.000 0.981 167 T CA 0.204 62.299 62.100 -0.009 0.000 0.980 167 T CB -0.122 68.745 68.868 -0.002 0.000 1.133 167 T HN 0.442 nan 8.240 nan 0.000 0.489 168 S N 1.396 117.053 115.700 -0.073 0.000 2.515 168 S HA 0.425 4.895 4.470 -0.000 0.000 0.285 168 S C 1.440 175.944 174.600 -0.160 0.000 1.265 168 S CA 0.716 58.857 58.200 -0.097 0.000 1.079 168 S CB -0.666 62.497 63.200 -0.062 0.000 0.877 168 S HN 1.245 nan 8.310 nan 0.000 0.493 169 G N 3.374 112.051 108.800 -0.205 0.000 2.246 169 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.273 169 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.273 169 G C -0.037 174.614 174.900 -0.415 0.000 1.055 169 G CA 0.157 45.087 45.100 -0.283 0.000 0.851 169 G HN 0.799 nan 8.290 nan 0.000 0.500 170 V N 1.771 121.418 119.914 -0.445 0.000 2.481 170 V HA 0.525 4.645 4.120 -0.000 0.000 0.286 170 V C 0.103 175.872 176.094 -0.541 0.000 1.042 170 V CA -0.770 61.283 62.300 -0.411 0.000 0.928 170 V CB 1.564 33.249 31.823 -0.230 0.000 0.986 170 V HN 0.401 nan 8.190 nan 0.000 0.462 171 H N 2.305 121.274 119.070 -0.167 0.000 2.860 171 H HA 0.342 4.898 4.556 -0.000 0.000 0.312 171 H C -0.427 174.722 175.328 -0.297 0.000 0.995 171 H CA -0.418 55.451 56.048 -0.298 0.000 1.311 171 H CB 1.694 31.185 29.762 -0.451 0.000 1.478 171 H HN 0.528 nan 8.280 nan 0.000 0.508 172 T N 4.773 119.276 114.554 -0.086 0.000 2.733 172 T HA 0.244 4.594 4.350 -0.000 0.000 0.294 172 T C 0.431 175.098 174.700 -0.054 0.000 0.956 172 T CA -0.419 61.694 62.100 0.021 0.000 0.987 172 T CB 0.046 68.971 68.868 0.094 0.000 0.920 172 T HN 0.185 nan 8.240 nan 0.000 0.470 173 F N 4.120 124.150 119.950 0.134 0.000 2.412 173 F HA 0.322 4.849 4.527 -0.000 0.000 0.348 173 F C -1.561 174.301 175.800 0.102 0.000 1.102 173 F CA -2.322 55.743 58.000 0.109 0.000 1.196 173 F CB 0.149 39.209 39.000 0.101 0.000 1.144 173 F HN 0.349 nan 8.300 nan 0.000 0.541 174 P HA 0.001 nan 4.420 nan 0.000 0.261 174 P C -0.611 176.821 177.300 0.219 0.000 1.173 174 P CA -0.007 63.207 63.100 0.191 0.000 0.760 174 P CB 0.300 32.097 31.700 0.162 0.000 0.783 175 A N 3.286 126.224 122.820 0.196 0.000 2.448 175 A HA 0.323 4.643 4.320 -0.000 0.000 0.239 175 A C -0.086 177.645 177.584 0.246 0.000 1.080 175 A CA -0.035 52.143 52.037 0.235 0.000 0.779 175 A CB 0.273 19.411 19.000 0.230 0.000 1.026 175 A HN 0.444 nan 8.150 nan 0.000 0.499 176 V N 2.832 122.903 119.914 0.262 0.000 2.656 176 V HA 0.389 4.509 4.120 -0.000 0.000 0.307 176 V C -0.405 175.784 176.094 0.159 0.000 1.051 176 V CA -0.849 61.569 62.300 0.196 0.000 0.893 176 V CB 1.697 33.580 31.823 0.101 0.000 0.999 176 V HN 0.832 nan 8.190 nan 0.000 0.426 177 L N 6.644 127.894 121.223 0.045 0.000 2.385 177 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 177 L C 0.430 177.190 176.870 -0.183 0.000 1.106 177 L CA 0.064 54.745 54.840 -0.266 0.000 0.856 177 L CB 0.859 42.769 42.059 -0.248 0.000 1.186 177 L HN 0.780 nan 8.230 nan 0.000 0.453 178 Q N 1.789 121.459 119.800 -0.217 0.000 2.317 178 Q HA 0.095 4.435 4.340 -0.000 0.000 0.229 178 Q C 1.307 177.218 176.000 -0.150 0.000 0.984 178 Q CA -0.031 55.688 55.803 -0.139 0.000 0.911 178 Q CB 1.059 29.730 28.738 -0.110 0.000 1.217 178 Q HN 0.774 nan 8.270 nan 0.000 0.501 179 S N -0.304 115.334 115.700 -0.103 0.000 2.419 179 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 179 S C 1.755 176.290 174.600 -0.108 0.000 1.016 179 S CA 1.255 59.399 58.200 -0.093 0.000 0.974 179 S CB -0.330 62.831 63.200 -0.064 0.000 0.786 179 S HN 0.676 nan 8.310 nan 0.000 0.492 180 S N 1.009 116.641 115.700 -0.114 0.000 2.547 180 S HA 0.326 4.796 4.470 -0.000 0.000 0.235 180 S C 1.605 176.101 174.600 -0.172 0.000 0.980 180 S CA 0.420 58.550 58.200 -0.118 0.000 0.941 180 S CB -0.879 62.264 63.200 -0.095 0.000 0.763 180 S HN 1.369 nan 8.310 nan 0.000 0.532 181 G N -0.020 108.647 108.800 -0.223 0.000 2.137 181 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.237 181 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.237 181 G C -0.403 174.233 174.900 -0.439 0.000 1.002 181 G CA 0.232 45.140 45.100 -0.319 0.000 0.702 181 G HN 0.457 nan 8.290 nan 0.000 0.515 182 L N -1.001 120.006 121.223 -0.360 0.000 2.350 182 L HA 0.823 5.163 4.340 -0.000 0.000 0.260 182 L C -0.123 176.516 176.870 -0.385 0.000 1.015 182 L CA -1.818 52.845 54.840 -0.295 0.000 0.821 182 L CB 1.478 43.441 42.059 -0.159 0.000 1.370 182 L HN 0.120 nan 8.230 nan 0.000 0.416 183 Y N -0.134 119.960 120.300 -0.344 0.000 2.453 183 Y HA 0.697 5.247 4.550 -0.000 0.000 0.326 183 Y C 0.378 176.019 175.900 -0.431 0.000 1.186 183 Y CA -0.240 57.577 58.100 -0.473 0.000 1.200 183 Y CB 2.082 40.067 38.460 -0.791 0.000 1.247 183 Y HN 0.512 nan 8.280 nan 0.000 0.482 184 S N 2.929 118.654 115.700 0.042 0.000 2.533 184 S HA 0.802 5.272 4.470 -0.000 0.000 0.271 184 S C -1.711 173.027 174.600 0.231 0.000 1.143 184 S CA -0.690 57.609 58.200 0.165 0.000 0.891 184 S CB 0.966 64.232 63.200 0.109 0.000 1.105 184 S HN 0.801 nan 8.310 nan 0.000 0.468 185 L N 0.929 122.316 121.223 0.273 0.000 2.403 185 L HA 1.021 5.361 4.340 -0.000 0.000 0.253 185 L C -1.199 175.800 176.870 0.216 0.000 1.045 185 L CA -0.574 54.413 54.840 0.245 0.000 0.845 185 L CB 1.933 44.159 42.059 0.278 0.000 1.447 185 L HN 0.659 nan 8.230 nan 0.000 0.411 186 S N 0.105 115.962 115.700 0.262 0.000 2.538 186 S HA 0.712 5.182 4.470 -0.000 0.000 0.288 186 S C -0.795 174.061 174.600 0.427 0.000 1.108 186 S CA -0.686 57.689 58.200 0.292 0.000 0.971 186 S CB 1.518 64.847 63.200 0.215 0.000 1.041 186 S HN 0.785 nan 8.310 nan 0.000 0.483 187 S N 1.426 117.351 115.700 0.375 0.000 2.475 187 S HA 0.784 5.254 4.470 -0.000 0.000 0.298 187 S C -0.834 174.085 174.600 0.531 0.000 1.119 187 S CA -0.463 58.008 58.200 0.452 0.000 1.085 187 S CB 0.741 64.215 63.200 0.457 0.000 1.028 187 S HN 0.601 nan 8.310 nan 0.000 0.489 188 V N 4.383 124.515 119.914 0.365 0.000 2.876 188 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 188 V C -0.923 175.088 176.094 -0.137 0.000 1.085 188 V CA -0.517 61.893 62.300 0.183 0.000 0.945 188 V CB 2.132 34.156 31.823 0.336 0.000 1.017 188 V HN 0.689 nan 8.190 nan 0.000 0.428 189 V N 4.188 123.899 119.914 -0.338 0.000 2.752 189 V HA 0.618 4.738 4.120 -0.000 0.000 0.302 189 V C -0.224 175.650 176.094 -0.366 0.000 1.133 189 V CA -0.069 61.934 62.300 -0.495 0.000 0.919 189 V CB 2.695 33.928 31.823 -0.983 0.000 1.026 189 V HN 1.059 nan 8.190 nan 0.000 0.429 190 T N 4.120 118.526 114.554 -0.246 0.000 2.856 190 T HA 0.739 5.089 4.350 -0.000 0.000 0.292 190 T C -0.214 174.353 174.700 -0.222 0.000 0.980 190 T CA -0.065 61.923 62.100 -0.186 0.000 1.091 190 T CB 1.354 70.166 68.868 -0.093 0.000 0.936 190 T HN 1.657 nan 8.240 nan 0.000 0.503 191 V N -0.691 119.098 119.914 -0.208 0.000 2.962 191 V HA 0.747 4.867 4.120 -0.000 0.000 0.313 191 V C -3.182 172.868 176.094 -0.073 0.000 1.099 191 V CA -3.393 58.808 62.300 -0.165 0.000 0.971 191 V CB 1.681 33.333 31.823 -0.286 0.000 1.028 191 V HN 0.640 nan 8.190 nan 0.000 0.430 192 P HA 0.165 nan 4.420 nan 0.000 0.261 192 P C 0.919 178.228 177.300 0.014 0.000 1.183 192 P CA 0.516 63.617 63.100 0.001 0.000 0.761 192 P CB 0.763 32.475 31.700 0.020 0.000 0.785 193 S N 1.931 117.634 115.700 0.006 0.000 2.383 193 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 193 S C 1.689 176.308 174.600 0.032 0.000 1.030 193 S CA 1.851 60.059 58.200 0.013 0.000 1.002 193 S CB -0.945 62.259 63.200 0.007 0.000 0.829 193 S HN 0.607 nan 8.310 nan 0.000 0.467 194 S N 2.084 117.801 115.700 0.029 0.000 2.537 194 S HA -0.050 4.420 4.470 -0.000 0.000 0.240 194 S C 1.691 176.319 174.600 0.046 0.000 0.981 194 S CA 0.860 59.079 58.200 0.032 0.000 0.948 194 S CB -0.570 62.644 63.200 0.023 0.000 0.759 194 S HN 0.691 nan 8.310 nan 0.000 0.531 195 S N 0.368 116.110 115.700 0.070 0.000 2.556 195 S HA 0.321 4.791 4.470 -0.000 0.000 0.216 195 S C 0.270 174.957 174.600 0.146 0.000 0.970 195 S CA -0.613 57.647 58.200 0.099 0.000 0.912 195 S CB -0.534 62.747 63.200 0.134 0.000 0.790 195 S HN 0.393 nan 8.310 nan 0.000 0.504 196 L N 2.178 123.484 121.223 0.139 0.000 2.313 196 L HA 0.579 4.919 4.340 -0.000 0.000 0.282 196 L C 1.425 178.353 176.870 0.098 0.000 1.092 196 L CA 0.606 55.544 54.840 0.162 0.000 0.831 196 L CB 0.730 42.861 42.059 0.120 0.000 1.159 196 L HN 0.433 nan 8.230 nan 0.000 0.442 197 G N 1.347 110.200 108.800 0.089 0.000 2.195 197 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.246 197 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.246 197 G C 0.776 175.690 174.900 0.023 0.000 0.984 197 G CA 0.683 45.813 45.100 0.050 0.000 0.633 197 G HN 0.674 nan 8.290 nan 0.000 0.525 198 T N -3.734 110.829 114.554 0.015 0.000 3.071 198 T HA 0.405 4.755 4.350 -0.000 0.000 0.239 198 T C 0.912 175.581 174.700 -0.052 0.000 0.997 198 T CA 1.026 63.121 62.100 -0.009 0.000 1.134 198 T CB 0.360 69.229 68.868 0.000 0.000 0.928 198 T HN 0.248 nan 8.240 nan 0.000 0.453 199 Q N 2.886 122.630 119.800 -0.093 0.000 2.241 199 Q HA 0.405 4.745 4.340 -0.000 0.000 0.254 199 Q C -0.715 175.045 176.000 -0.401 0.000 0.917 199 Q CA -0.079 55.567 55.803 -0.262 0.000 0.919 199 Q CB 1.782 30.310 28.738 -0.351 0.000 1.237 199 Q HN 0.642 nan 8.270 nan 0.000 0.434 200 T N 0.842 115.177 114.554 -0.366 0.000 2.767 200 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 200 T C -0.671 173.850 174.700 -0.298 0.000 0.973 200 T CA -0.456 61.502 62.100 -0.238 0.000 0.996 200 T CB 0.251 69.073 68.868 -0.077 0.000 0.927 200 T HN 0.315 nan 8.240 nan 0.000 0.456 201 Y N 3.945 124.319 120.300 0.123 0.000 2.417 201 Y HA 0.488 5.038 4.550 -0.000 0.000 0.336 201 Y C 0.373 176.409 175.900 0.227 0.000 0.961 201 Y CA -1.604 56.625 58.100 0.215 0.000 1.215 201 Y CB 0.591 39.207 38.460 0.260 0.000 1.120 201 Y HN 0.741 nan 8.280 nan 0.000 0.499 202 I N 1.593 122.330 120.570 0.278 0.000 2.354 202 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 202 I C -0.024 176.050 176.117 -0.072 0.000 0.989 202 I CA -0.981 60.374 61.300 0.092 0.000 1.188 202 I CB 0.815 38.830 38.000 0.025 0.000 1.342 202 I HN 0.579 nan 8.210 nan 0.000 0.457 203 c N 3.782 122.125 118.600 -0.428 0.000 2.388 203 c HA 0.611 5.181 4.570 -0.000 0.000 0.362 203 c C -0.138 173.661 174.090 -0.485 0.000 1.266 203 c CA -0.556 55.206 56.329 -0.946 0.000 2.028 203 c CB -0.336 41.210 42.510 -1.605 0.000 2.440 203 c HN 0.874 nan 8.230 nan 0.000 0.547 204 N N 2.549 121.000 118.700 -0.415 0.000 2.469 204 N HA 0.552 5.292 4.740 -0.000 0.000 0.253 204 N C -0.938 174.438 175.510 -0.224 0.000 0.970 204 N CA -0.419 52.489 53.050 -0.237 0.000 0.940 204 N CB 1.655 40.052 38.487 -0.150 0.000 1.128 204 N HN 0.649 nan 8.380 nan 0.000 0.503 205 V N 2.405 122.206 119.914 -0.188 0.000 2.398 205 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 205 V C -0.339 175.682 176.094 -0.121 0.000 1.026 205 V CA -0.765 61.437 62.300 -0.164 0.000 0.868 205 V CB 1.237 32.957 31.823 -0.172 0.000 0.982 205 V HN 0.682 nan 8.190 nan 0.000 0.443 206 N N 2.200 120.833 118.700 -0.110 0.000 2.346 206 N HA 0.349 5.089 4.740 -0.000 0.000 0.289 206 N C -1.423 174.045 175.510 -0.069 0.000 1.027 206 N CA -0.514 52.487 53.050 -0.082 0.000 0.864 206 N CB 2.110 40.551 38.487 -0.077 0.000 1.370 206 N HN 0.818 nan 8.380 nan 0.000 0.481 207 H N 1.724 120.690 119.070 -0.173 0.000 2.736 207 H HA 0.256 4.812 4.556 -0.000 0.000 0.271 207 H C 0.639 175.898 175.328 -0.116 0.000 1.184 207 H CA -0.274 55.657 56.048 -0.195 0.000 1.378 207 H CB 0.467 30.096 29.762 -0.221 0.000 1.428 207 H HN 0.440 nan 8.280 nan 0.000 0.500 208 K N 3.294 123.532 120.400 -0.270 0.000 2.148 208 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 208 K C -0.927 175.484 176.600 -0.315 0.000 1.050 208 K CA 0.957 57.105 56.287 -0.232 0.000 0.942 208 K CB -0.335 32.076 32.500 -0.149 0.000 0.724 208 K HN 0.487 nan 8.250 nan 0.000 0.446 209 P HA -0.116 nan 4.420 nan 0.000 0.222 209 P C 0.847 177.962 177.300 -0.307 0.000 1.147 209 P CA 1.255 64.116 63.100 -0.398 0.000 0.790 209 P CB 0.152 31.588 31.700 -0.440 0.000 0.780 210 S N -2.681 112.789 115.700 -0.384 0.000 2.629 210 S HA 0.179 4.649 4.470 -0.000 0.000 0.236 210 S C 0.745 175.324 174.600 -0.035 0.000 1.010 210 S CA -0.067 58.093 58.200 -0.067 0.000 0.981 210 S CB -1.035 62.284 63.200 0.199 0.000 0.919 210 S HN -0.009 nan 8.310 nan 0.000 0.514 211 N N 0.988 119.633 118.700 -0.092 0.000 2.740 211 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 211 N C -1.072 174.426 175.510 -0.021 0.000 1.062 211 N CA 1.178 54.196 53.050 -0.055 0.000 0.704 211 N CB -1.847 36.617 38.487 -0.038 0.000 0.968 211 N HN 0.518 nan 8.380 nan 0.000 0.547 212 T N 1.246 115.800 114.554 0.000 0.000 2.767 212 T HA 0.406 4.756 4.350 -0.000 0.000 0.284 212 T C -0.143 174.550 174.700 -0.012 0.000 0.973 212 T CA -0.484 61.628 62.100 0.020 0.000 0.996 212 T CB 1.570 70.487 68.868 0.083 0.000 0.927 212 T HN 0.250 nan 8.240 nan 0.000 0.456 213 K N 3.223 123.604 120.400 -0.032 0.000 2.565 213 K HA 0.587 4.907 4.320 -0.000 0.000 0.249 213 K C -1.915 174.650 176.600 -0.059 0.000 0.958 213 K CA -0.582 55.674 56.287 -0.052 0.000 0.806 213 K CB 1.580 34.051 32.500 -0.049 0.000 1.194 213 K HN 0.389 nan 8.250 nan 0.000 0.434 214 V N 3.029 122.894 119.914 -0.081 0.000 2.656 214 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 214 V C -0.981 175.052 176.094 -0.102 0.000 1.051 214 V CA -0.926 61.322 62.300 -0.087 0.000 0.893 214 V CB 2.001 33.761 31.823 -0.105 0.000 0.999 214 V HN 0.745 nan 8.190 nan 0.000 0.426 215 D N 3.396 123.746 120.400 -0.084 0.000 2.414 215 D HA 0.367 5.007 4.640 -0.000 0.000 0.232 215 D C -0.421 175.835 176.300 -0.074 0.000 1.070 215 D CA -0.463 53.482 54.000 -0.092 0.000 0.839 215 D CB 2.299 43.059 40.800 -0.065 0.000 1.079 215 D HN 0.351 nan 8.370 nan 0.000 0.521 216 K N 1.653 121.996 120.400 -0.095 0.000 2.240 216 K HA 0.158 4.478 4.320 -0.000 0.000 0.271 216 K C -0.118 176.476 176.600 -0.009 0.000 1.018 216 K CA -0.683 55.575 56.287 -0.048 0.000 0.874 216 K CB 1.180 33.648 32.500 -0.052 0.000 1.098 216 K HN 0.059 nan 8.250 nan 0.000 0.458 217 K N 3.710 124.127 120.400 0.028 0.000 2.363 217 K HA 0.113 4.433 4.320 -0.000 0.000 0.289 217 K C -0.970 175.695 176.600 0.109 0.000 1.063 217 K CA -0.312 56.018 56.287 0.072 0.000 0.967 217 K CB 0.402 32.937 32.500 0.058 0.000 0.987 217 K HN 0.311 nan 8.250 nan 0.000 0.473 218 V N 6.107 126.127 119.914 0.176 0.000 2.383 218 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 218 V C -0.135 176.079 176.094 0.199 0.000 1.036 218 V CA -0.342 62.078 62.300 0.201 0.000 0.889 218 V CB 0.873 32.870 31.823 0.289 0.000 0.985 218 V HN 0.910 nan 8.190 nan 0.000 0.459 219 E N 5.069 125.357 120.200 0.146 0.000 2.392 219 E HA 0.547 4.897 4.350 -0.000 0.000 0.279 219 E C -3.156 173.501 176.600 0.095 0.000 0.964 219 E CA -2.339 54.137 56.400 0.127 0.000 0.777 219 E CB 2.061 31.827 29.700 0.109 0.000 1.249 219 E HN 0.345 nan 8.360 nan 0.000 0.449 220 P HA 0.012 nan 4.420 nan 0.000 0.261 220 P C -0.577 176.754 177.300 0.053 0.000 1.173 220 P CA 0.139 63.276 63.100 0.062 0.000 0.760 220 P CB 0.403 32.137 31.700 0.056 0.000 0.783 221 K N 1.175 121.601 120.400 0.045 0.000 2.156 221 K HA 0.090 4.410 4.320 -0.000 0.000 0.242 221 K C 1.619 178.238 176.600 0.031 0.000 1.033 221 K CA 0.225 56.535 56.287 0.038 0.000 0.878 221 K CB 0.092 32.611 32.500 0.031 0.000 1.057 221 K HN 0.340 nan 8.250 nan 0.000 0.505 222 S N -0.448 115.268 115.700 0.027 0.000 2.359 222 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 222 S C 0.658 175.270 174.600 0.019 0.000 1.035 222 S CA 0.571 58.785 58.200 0.023 0.000 1.018 222 S CB -0.168 63.044 63.200 0.019 0.000 0.876 222 S HN 0.552 nan 8.310 nan 0.000 0.448 223 C N 0.000 119.310 119.300 0.017 0.000 2.653 223 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 223 C CA 0.000 59.027 59.018 0.015 0.000 1.963 223 C CB 0.000 27.747 27.740 0.012 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568