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 1zku_1_J DATA FIRST_RESID 1 DATA SEQUENCE MFIQEPKKLI DTGEIGNAST GDILFDGGNK INSDFNAIYN AFGDQRKMAV DATA SEQUENCE ANGTGADGQI IHATGYYQKH SITEYATPVK VGTRHDIDTS TVGVKVIIER DATA SEQUENCE GELGDCVEFI NSNGSISVTN PLTIQAIDSI KGVSGNLVVT SPYSKVTLRC DATA SEQUENCE ISSDNSTSVW NYSIESMFGQ KESPAEGTWN ISTSGSVDIP LFHRTEYNMA DATA SEQUENCE KLLVTCQSVD GRKIKTAEIN ILVDTVNSEV ISSEYAVMRV GNETEEDEIA DATA SEQUENCE NIAFSIKENY VTATISSSTV GMRAAVKVIA TQKIGVAQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.428 32.600 -0.288 0.000 1.302 2 F N 2.852 122.793 119.950 -0.015 0.000 2.361 2 F HA 0.690 5.217 4.527 -0.000 0.000 0.364 2 F C -1.236 174.547 175.800 -0.028 0.000 1.117 2 F CA -0.567 57.425 58.000 -0.013 0.000 1.071 2 F CB 0.574 39.577 39.000 0.005 0.000 1.188 2 F HN 0.357 nan 8.300 nan 0.000 0.464 3 I N 7.546 127.707 120.570 -0.683 0.000 2.307 3 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 3 I C -0.003 175.577 176.117 -0.896 0.000 1.054 3 I CA -0.686 60.261 61.300 -0.587 0.000 1.218 3 I CB 0.934 38.750 38.000 -0.306 0.000 1.398 3 I HN 0.630 nan 8.210 nan 0.000 0.475 4 Q N 5.825 125.087 119.800 -0.896 0.000 2.540 4 Q HA 0.211 4.551 4.340 -0.000 0.000 0.256 4 Q C -0.736 175.098 176.000 -0.277 0.000 1.084 4 Q CA -0.121 55.333 55.803 -0.581 0.000 0.956 4 Q CB 1.086 29.762 28.738 -0.103 0.000 1.303 4 Q HN 0.510 nan 8.270 nan 0.000 0.509 5 E N 1.372 121.491 120.200 -0.135 0.000 2.202 5 E HA 0.363 4.713 4.350 -0.000 0.000 0.272 5 E C -2.254 174.320 176.600 -0.044 0.000 0.951 5 E CA -2.254 54.097 56.400 -0.082 0.000 0.813 5 E CB 1.340 31.009 29.700 -0.052 0.000 1.151 5 E HN 0.552 nan 8.360 nan 0.000 0.398 6 P HA -0.107 nan 4.420 nan 0.000 0.271 6 P C -0.483 176.803 177.300 -0.023 0.000 1.233 6 P CA 0.037 63.120 63.100 -0.028 0.000 0.795 6 P CB 0.440 32.124 31.700 -0.026 0.000 0.936 7 K N 1.681 122.068 120.400 -0.022 0.000 2.489 7 K HA -0.010 4.310 4.320 -0.000 0.000 0.278 7 K C -0.407 176.173 176.600 -0.033 0.000 1.000 7 K CA 0.624 56.894 56.287 -0.029 0.000 1.012 7 K CB 0.077 32.561 32.500 -0.025 0.000 0.903 7 K HN 0.268 nan 8.250 nan 0.000 0.485 8 K N 4.701 125.073 120.400 -0.046 0.000 2.324 8 K HA 0.436 4.756 4.320 -0.000 0.000 0.253 8 K C -0.784 175.783 176.600 -0.055 0.000 0.932 8 K CA -0.741 55.519 56.287 -0.045 0.000 0.799 8 K CB 1.552 34.024 32.500 -0.047 0.000 1.154 8 K HN 0.425 nan 8.250 nan 0.000 0.425 9 L N 3.184 124.382 121.223 -0.042 0.000 2.341 9 L HA 0.532 4.872 4.340 -0.000 0.000 0.267 9 L C -0.178 176.672 176.870 -0.032 0.000 1.009 9 L CA -1.193 53.622 54.840 -0.041 0.000 0.819 9 L CB 1.773 43.815 42.059 -0.030 0.000 1.323 9 L HN 0.482 nan 8.230 nan 0.000 0.425 10 I N 1.590 122.142 120.570 -0.030 0.000 2.517 10 I HA -0.029 4.141 4.170 -0.000 0.000 0.285 10 I C 0.212 176.323 176.117 -0.009 0.000 1.106 10 I CA 0.068 61.356 61.300 -0.019 0.000 1.402 10 I CB 0.509 38.500 38.000 -0.015 0.000 1.399 10 I HN 0.538 nan 8.210 nan 0.000 0.535 11 D N 5.751 126.148 120.400 -0.004 0.000 2.545 11 D HA -0.031 4.609 4.640 -0.000 0.000 0.227 11 D C 1.554 177.856 176.300 0.004 0.000 1.150 11 D CA -0.106 53.895 54.000 0.000 0.000 1.046 11 D CB 0.446 41.248 40.800 0.003 0.000 1.098 11 D HN 0.655 nan 8.370 nan 0.000 0.502 12 T N -0.848 113.708 114.554 0.003 0.000 3.025 12 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 12 T C 1.945 176.648 174.700 0.006 0.000 1.126 12 T CA 0.616 62.719 62.100 0.005 0.000 1.105 12 T CB -0.217 68.653 68.868 0.004 0.000 0.884 12 T HN 0.263 nan 8.240 nan 0.000 0.522 13 G N 0.415 109.218 108.800 0.005 0.000 2.653 13 G HA2 0.032 3.992 3.960 -0.000 0.000 0.212 13 G HA3 0.032 3.992 3.960 -0.000 0.000 0.212 13 G C 0.814 175.718 174.900 0.007 0.000 1.138 13 G CA 0.275 45.378 45.100 0.005 0.000 0.782 13 G HN 0.617 nan 8.290 nan 0.000 0.535 14 E N -1.570 118.635 120.200 0.008 0.000 3.834 14 E HA 0.573 4.923 4.350 -0.000 0.000 0.318 14 E C 1.198 177.805 176.600 0.011 0.000 0.680 14 E CA -0.547 55.859 56.400 0.011 0.000 1.860 14 E CB 0.823 30.531 29.700 0.013 0.000 2.061 14 E HN 0.002 nan 8.360 nan 0.000 0.447 15 I N -0.847 119.731 120.570 0.014 0.000 4.833 15 I HA -0.344 3.826 4.170 -0.000 0.000 0.040 15 I C 1.504 177.629 176.117 0.013 0.000 0.633 15 I CA 1.381 62.690 61.300 0.015 0.000 0.488 15 I CB -1.187 36.821 38.000 0.013 0.000 0.496 15 I HN 0.636 nan 8.210 nan 0.000 0.152 16 G N 1.445 110.252 108.800 0.010 0.000 3.210 16 G HA2 0.111 4.071 3.960 -0.000 0.000 0.220 16 G HA3 0.111 4.071 3.960 -0.000 0.000 0.220 16 G C 0.526 175.431 174.900 0.008 0.000 1.200 16 G CA 0.676 45.781 45.100 0.009 0.000 0.834 16 G HN 0.835 nan 8.290 nan 0.000 0.524 17 N N -1.831 116.874 118.700 0.009 0.000 2.145 17 N HA 0.426 5.166 4.740 -0.000 0.000 0.219 17 N C 0.341 175.858 175.510 0.011 0.000 1.266 17 N CA -0.021 53.034 53.050 0.009 0.000 0.902 17 N CB 1.044 39.536 38.487 0.008 0.000 1.078 17 N HN 0.142 nan 8.380 nan 0.000 0.513 18 A N 0.687 123.515 122.820 0.013 0.000 2.497 18 A HA 0.434 4.754 4.320 -0.000 0.000 0.280 18 A C -0.856 176.739 177.584 0.018 0.000 1.065 18 A CA -0.475 51.572 52.037 0.016 0.000 0.781 18 A CB 1.424 20.437 19.000 0.020 0.000 1.289 18 A HN 0.084 nan 8.150 nan 0.000 0.415 19 S N 2.310 118.019 115.700 0.015 0.000 2.509 19 S HA 0.286 4.756 4.470 -0.000 0.000 0.287 19 S C 1.668 176.282 174.600 0.022 0.000 1.248 19 S CA 0.873 59.083 58.200 0.015 0.000 1.089 19 S CB 0.046 63.252 63.200 0.009 0.000 0.900 19 S HN 0.996 nan 8.310 nan 0.000 0.496 20 T N 4.767 119.336 114.554 0.025 0.000 3.284 20 T HA -0.395 3.955 4.350 -0.000 0.000 0.166 20 T C 1.838 176.565 174.700 0.045 0.000 1.697 20 T CA 2.139 64.258 62.100 0.032 0.000 0.993 20 T CB -1.697 67.186 68.868 0.025 0.000 0.975 20 T HN 0.877 nan 8.240 nan 0.000 0.495 21 G N 2.180 111.002 108.800 0.036 0.000 2.679 21 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.222 21 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.222 21 G C 1.203 176.147 174.900 0.074 0.000 1.164 21 G CA 1.879 47.005 45.100 0.042 0.000 0.769 21 G HN 0.699 nan 8.290 nan 0.000 0.610 22 D N 0.255 120.688 120.400 0.054 0.000 2.117 22 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 22 D C 2.534 178.907 176.300 0.121 0.000 0.987 22 D CA 0.778 54.827 54.000 0.081 0.000 0.829 22 D CB -0.119 40.708 40.800 0.045 0.000 0.961 22 D HN 0.293 nan 8.370 nan 0.000 0.460 23 I N 0.946 121.566 120.570 0.083 0.000 2.286 23 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 23 I C 2.491 178.654 176.117 0.077 0.000 1.104 23 I CA 0.641 61.983 61.300 0.070 0.000 1.397 23 I CB -0.369 37.658 38.000 0.045 0.000 1.072 23 I HN -0.032 nan 8.210 nan 0.000 0.417 24 L N -1.348 119.929 121.223 0.090 0.000 2.093 24 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 24 L C 2.488 179.425 176.870 0.111 0.000 1.085 24 L CA 1.302 56.193 54.840 0.085 0.000 0.755 24 L CB -0.687 41.421 42.059 0.082 0.000 0.904 24 L HN 0.203 nan 8.230 nan 0.000 0.435 25 F N 1.468 121.424 119.950 0.009 0.000 2.113 25 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 25 F C 2.142 177.948 175.800 0.010 0.000 1.103 25 F CA 1.700 59.705 58.000 0.010 0.000 1.248 25 F CB -0.124 38.880 39.000 0.008 0.000 0.999 25 F HN 0.072 nan 8.300 nan 0.000 0.475 26 D N 0.023 120.487 120.400 0.106 0.000 2.144 26 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 26 D C 2.441 178.703 176.300 -0.063 0.000 0.978 26 D CA 1.357 55.358 54.000 0.001 0.000 0.833 26 D CB -1.013 39.838 40.800 0.085 0.000 0.961 26 D HN 0.442 nan 8.370 nan 0.000 0.470 27 G N 0.473 109.257 108.800 -0.027 0.000 2.434 27 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.214 27 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.214 27 G C 1.747 176.610 174.900 -0.062 0.000 1.202 27 G CA 0.998 46.079 45.100 -0.032 0.000 0.788 27 G HN 0.383 nan 8.290 nan 0.000 0.539 28 G N 1.099 109.857 108.800 -0.069 0.000 2.513 28 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 28 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 28 G C 1.750 176.578 174.900 -0.120 0.000 1.160 28 G CA 1.423 46.478 45.100 -0.075 0.000 0.767 28 G HN 0.465 nan 8.290 nan 0.000 0.571 29 N N 0.397 118.960 118.700 -0.230 0.000 2.104 29 N HA -0.049 4.691 4.740 -0.000 0.000 0.190 29 N C 2.162 177.599 175.510 -0.122 0.000 1.024 29 N CA 1.244 54.159 53.050 -0.226 0.000 0.853 29 N CB -0.151 38.120 38.487 -0.359 0.000 1.008 29 N HN 0.366 nan 8.380 nan 0.000 0.424 30 K N 0.269 120.605 120.400 -0.108 0.000 2.057 30 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 30 K C 1.926 178.469 176.600 -0.094 0.000 1.050 30 K CA 0.857 57.095 56.287 -0.082 0.000 0.935 30 K CB -0.165 32.292 32.500 -0.072 0.000 0.715 30 K HN 0.193 nan 8.250 nan 0.000 0.439 31 I N 1.644 122.159 120.570 -0.091 0.000 2.163 31 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 31 I C 1.800 177.884 176.117 -0.056 0.000 1.085 31 I CA 1.484 62.709 61.300 -0.126 0.000 1.347 31 I CB -0.453 37.541 38.000 -0.010 0.000 1.044 31 I HN 0.286 nan 8.210 nan 0.000 0.408 32 N N -0.133 118.584 118.700 0.028 0.000 2.120 32 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 32 N C 2.003 177.550 175.510 0.063 0.000 1.024 32 N CA 1.343 54.441 53.050 0.080 0.000 0.852 32 N CB -0.112 38.385 38.487 0.016 0.000 1.003 32 N HN 0.209 nan 8.380 nan 0.000 0.424 33 S N 1.038 116.748 115.700 0.017 0.000 2.359 33 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 33 S C 1.284 175.920 174.600 0.060 0.000 1.035 33 S CA 1.451 59.681 58.200 0.050 0.000 1.018 33 S CB -0.245 62.962 63.200 0.012 0.000 0.876 33 S HN 0.201 nan 8.310 nan 0.000 0.448 34 D N 0.412 120.789 120.400 -0.038 0.000 2.097 34 D HA -0.039 4.601 4.640 -0.000 0.000 0.195 34 D C 1.618 177.918 176.300 -0.001 0.000 0.989 34 D CA 1.057 55.005 54.000 -0.087 0.000 0.827 34 D CB -0.550 40.093 40.800 -0.261 0.000 0.966 34 D HN 0.421 nan 8.370 nan 0.000 0.456 35 F N 1.220 121.220 119.950 0.083 0.000 2.216 35 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 35 F C 2.114 177.997 175.800 0.139 0.000 1.085 35 F CA 0.690 58.775 58.000 0.141 0.000 1.326 35 F CB -0.877 38.163 39.000 0.068 0.000 1.027 35 F HN 0.023 nan 8.300 nan 0.000 0.497 36 N N -0.304 118.518 118.700 0.204 0.000 2.244 36 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 36 N C 2.022 177.545 175.510 0.022 0.000 1.016 36 N CA 0.729 53.778 53.050 -0.002 0.000 0.866 36 N CB -0.181 38.269 38.487 -0.061 0.000 0.980 36 N HN 0.232 nan 8.380 nan 0.000 0.430 37 A N 1.391 124.344 122.820 0.222 0.000 1.877 37 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 37 A C 2.098 179.761 177.584 0.133 0.000 1.186 37 A CA 1.031 53.234 52.037 0.277 0.000 0.620 37 A CB -0.584 18.519 19.000 0.172 0.000 0.822 37 A HN 0.156 nan 8.150 nan 0.000 0.443 38 I N -2.253 118.406 120.570 0.149 0.000 2.133 38 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 38 I C 2.416 178.580 176.117 0.079 0.000 1.074 38 I CA 1.527 62.896 61.300 0.115 0.000 1.342 38 I CB -0.589 37.572 38.000 0.269 0.000 1.053 38 I HN 0.356 nan 8.210 nan 0.000 0.404 39 Y N 1.230 121.574 120.300 0.073 0.000 2.207 39 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 39 Y C 2.228 178.079 175.900 -0.082 0.000 1.156 39 Y CA 1.913 60.028 58.100 0.025 0.000 1.182 39 Y CB -0.756 37.687 38.460 -0.027 0.000 0.979 39 Y HN 0.264 nan 8.280 nan 0.000 0.521 40 N N -1.040 117.646 118.700 -0.024 0.000 2.494 40 N HA 0.002 4.742 4.740 -0.000 0.000 0.182 40 N C 1.638 177.099 175.510 -0.083 0.000 1.076 40 N CA 0.634 53.619 53.050 -0.109 0.000 0.908 40 N CB -0.037 38.278 38.487 -0.287 0.000 0.967 40 N HN 0.305 nan 8.380 nan 0.000 0.449 41 A N -0.534 122.160 122.820 -0.211 0.000 2.030 41 A HA 0.153 4.473 4.320 -0.000 0.000 0.215 41 A C 0.617 177.871 177.584 -0.550 0.000 1.164 41 A CA 0.642 52.404 52.037 -0.458 0.000 0.697 41 A CB 0.015 18.561 19.000 -0.756 0.000 0.827 41 A HN 0.203 nan 8.150 nan 0.000 0.457 42 F N -0.894 119.040 119.950 -0.026 0.000 2.724 42 F HA 0.469 4.996 4.527 0.000 0.000 0.310 42 F C 0.961 176.741 175.800 -0.034 0.000 1.107 42 F CA -0.381 57.609 58.000 -0.017 0.000 1.218 42 F CB 0.455 39.433 39.000 -0.037 0.000 1.042 42 F HN 0.196 nan 8.300 nan 0.000 0.540 43 G N -1.028 107.746 108.800 -0.043 0.000 2.725 43 G HA2 0.300 4.260 3.960 -0.000 0.000 0.288 43 G HA3 0.300 4.260 3.960 -0.000 0.000 0.288 43 G C -1.764 172.740 174.900 -0.660 0.000 1.399 43 G CA -0.605 44.311 45.100 -0.308 0.000 0.859 43 G HN -0.187 nan 8.290 nan 0.000 0.479 44 D N -0.151 119.698 120.400 -0.917 0.000 2.382 44 D HA 0.077 4.717 4.640 -0.000 0.000 0.259 44 D C 1.320 177.473 176.300 -0.245 0.000 1.224 44 D CA 0.221 53.819 54.000 -0.671 0.000 0.894 44 D CB 1.347 41.887 40.800 -0.434 0.000 1.127 44 D HN 0.395 nan 8.370 nan 0.000 0.487 45 Q N 2.785 122.512 119.800 -0.123 0.000 2.311 45 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 45 Q C 1.648 177.636 176.000 -0.019 0.000 0.954 45 Q CA 0.477 56.250 55.803 -0.050 0.000 0.885 45 Q CB 0.355 29.132 28.738 0.066 0.000 0.963 45 Q HN 0.428 nan 8.270 nan 0.000 0.471 46 R N 0.666 121.161 120.500 -0.010 0.000 2.241 46 R HA -0.093 4.247 4.340 -0.000 0.000 0.224 46 R C 1.627 177.922 176.300 -0.008 0.000 1.101 46 R CA 0.892 56.998 56.100 0.010 0.000 0.995 46 R CB 0.007 30.320 30.300 0.023 0.000 0.870 46 R HN 0.114 nan 8.270 nan 0.000 0.463 47 K N -0.186 120.192 120.400 -0.036 0.000 2.432 47 K HA 0.050 4.370 4.320 -0.000 0.000 0.196 47 K C 1.669 178.238 176.600 -0.051 0.000 1.038 47 K CA 0.446 56.709 56.287 -0.041 0.000 0.986 47 K CB 0.151 32.619 32.500 -0.054 0.000 0.782 47 K HN 0.058 nan 8.250 nan 0.000 0.485 48 M N 0.271 119.834 119.600 -0.060 0.000 2.267 48 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 48 M C 2.027 178.308 176.300 -0.032 0.000 1.063 48 M CA 1.087 56.346 55.300 -0.068 0.000 1.090 48 M CB -0.783 31.772 32.600 -0.074 0.000 1.392 48 M HN 0.102 nan 8.290 nan 0.000 0.422 49 A N -0.269 122.543 122.820 -0.013 0.000 2.239 49 A HA 0.184 4.504 4.320 -0.000 0.000 0.209 49 A C 0.826 178.405 177.584 -0.008 0.000 1.171 49 A CA 0.364 52.400 52.037 -0.002 0.000 0.768 49 A CB -0.170 18.835 19.000 0.008 0.000 0.790 49 A HN 0.211 nan 8.150 nan 0.000 0.478 50 V N -0.699 119.203 119.914 -0.019 0.000 2.409 50 V HA 0.553 4.673 4.120 -0.000 0.000 0.290 50 V C 0.746 176.821 176.094 -0.033 0.000 1.017 50 V CA -0.099 62.188 62.300 -0.021 0.000 0.841 50 V CB 0.473 32.285 31.823 -0.019 0.000 1.003 50 V HN 1.066 nan 8.190 nan 0.000 0.426 51 A N 5.197 128.000 122.820 -0.029 0.000 2.771 51 A HA -0.244 4.076 4.320 -0.000 0.000 0.294 51 A C 0.998 178.550 177.584 -0.054 0.000 1.500 51 A CA 1.092 53.106 52.037 -0.037 0.000 0.829 51 A CB -1.821 17.155 19.000 -0.040 0.000 0.998 51 A HN 1.345 nan 8.150 nan 0.000 0.526 52 N N -2.826 115.843 118.700 -0.052 0.000 2.740 52 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 52 N C 1.121 176.564 175.510 -0.112 0.000 1.062 52 N CA 2.121 55.127 53.050 -0.073 0.000 0.704 52 N CB -1.643 36.806 38.487 -0.065 0.000 0.968 52 N HN 2.389 nan 8.380 nan 0.000 0.547 53 G N -1.638 107.101 108.800 -0.102 0.000 2.160 53 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.251 53 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.251 53 G C 0.412 175.231 174.900 -0.135 0.000 1.008 53 G CA 1.357 46.385 45.100 -0.120 0.000 0.724 53 G HN 1.038 nan 8.290 nan 0.000 0.514 54 T N -2.662 111.823 114.554 -0.114 0.000 2.919 54 T HA 0.999 5.349 4.350 -0.000 0.000 0.282 54 T C 0.841 175.495 174.700 -0.077 0.000 1.020 54 T CA 0.269 62.299 62.100 -0.116 0.000 0.994 54 T CB 2.443 71.242 68.868 -0.115 0.000 1.180 54 T HN 2.277 nan 8.240 nan 0.000 0.566 55 G N -0.649 108.109 108.800 -0.070 0.000 2.566 55 G HA2 0.357 4.317 3.960 -0.000 0.000 0.599 55 G HA3 0.357 4.317 3.960 -0.000 0.000 0.599 55 G C 0.681 175.557 174.900 -0.041 0.000 1.292 55 G CA -0.159 44.913 45.100 -0.048 0.000 0.922 55 G HN 1.473 nan 8.290 nan 0.000 0.514 56 A N -1.072 121.731 122.820 -0.029 0.000 2.015 56 A HA 0.233 4.553 4.320 -0.000 0.000 0.219 56 A C 1.684 179.258 177.584 -0.017 0.000 1.163 56 A CA 2.638 54.661 52.037 -0.022 0.000 0.646 56 A CB -0.144 18.846 19.000 -0.016 0.000 0.806 56 A HN 1.022 nan 8.150 nan 0.000 0.448 57 D N -1.211 119.179 120.400 -0.016 0.000 2.501 57 D HA 0.324 4.964 4.640 -0.000 0.000 0.226 57 D C 0.829 177.120 176.300 -0.014 0.000 1.198 57 D CA 0.473 54.468 54.000 -0.008 0.000 0.830 57 D CB -0.170 40.629 40.800 -0.002 0.000 1.014 57 D HN 0.304 nan 8.370 nan 0.000 0.496 58 G N -0.195 108.588 108.800 -0.027 0.000 2.653 58 G HA2 0.167 4.127 3.960 -0.000 0.000 0.265 58 G HA3 0.167 4.127 3.960 -0.000 0.000 0.265 58 G C 0.019 174.908 174.900 -0.019 0.000 1.237 58 G CA -0.521 44.553 45.100 -0.042 0.000 0.946 58 G HN 0.224 nan 8.290 nan 0.000 0.522 59 Q N -0.898 118.889 119.800 -0.023 0.000 2.386 59 Q HA 0.330 4.670 4.340 -0.000 0.000 0.282 59 Q C 0.235 176.357 176.000 0.204 0.000 1.050 59 Q CA 0.620 56.463 55.803 0.066 0.000 0.918 59 Q CB 0.889 29.675 28.738 0.079 0.000 1.266 59 Q HN 0.540 nan 8.270 nan 0.000 0.423 60 I N -2.097 118.601 120.570 0.214 0.000 2.969 60 I HA 0.459 4.629 4.170 -0.000 0.000 0.307 60 I C -0.851 175.292 176.117 0.044 0.000 1.149 60 I CA -1.369 60.021 61.300 0.150 0.000 1.008 60 I CB 1.567 39.548 38.000 -0.032 0.000 1.232 60 I HN 0.357 nan 8.210 nan 0.000 0.435 61 I N 3.783 124.267 120.570 -0.143 0.000 2.363 61 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 61 I C -0.291 175.786 176.117 -0.066 0.000 1.075 61 I CA 0.021 61.228 61.300 -0.154 0.000 1.333 61 I CB -0.506 37.309 38.000 -0.307 0.000 1.415 61 I HN 0.554 nan 8.210 nan 0.000 0.502 62 H N 4.803 123.865 119.070 -0.012 0.000 2.668 62 H HA 0.301 4.857 4.556 -0.000 0.000 0.303 62 H C 1.161 176.457 175.328 -0.053 0.000 1.074 62 H CA -0.138 55.929 56.048 0.032 0.000 1.406 62 H CB 1.266 31.136 29.762 0.180 0.000 1.442 62 H HN 0.702 nan 8.280 nan 0.000 0.482 63 A N 2.678 125.498 122.820 0.001 0.000 2.019 63 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 63 A C 2.136 179.712 177.584 -0.014 0.000 1.164 63 A CA 1.723 53.718 52.037 -0.070 0.000 0.644 63 A CB -0.702 18.264 19.000 -0.057 0.000 0.805 63 A HN 0.783 nan 8.150 nan 0.000 0.449 64 T N -3.471 111.137 114.554 0.090 0.000 3.148 64 T HA 0.423 4.773 4.350 -0.000 0.000 0.253 64 T C 1.131 175.928 174.700 0.162 0.000 1.134 64 T CA 0.964 63.138 62.100 0.124 0.000 1.051 64 T CB -0.617 68.349 68.868 0.164 0.000 0.959 64 T HN 1.895 nan 8.240 nan 0.000 0.525 65 G N 0.388 109.296 108.800 0.182 0.000 2.796 65 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.571 65 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.571 65 G C -1.064 173.984 174.900 0.247 0.000 1.370 65 G CA -0.453 44.791 45.100 0.241 0.000 0.856 65 G HN 0.661 nan 8.290 nan 0.000 0.538 66 Y N -0.962 119.317 120.300 -0.035 0.000 2.544 66 Y HA 0.643 5.193 4.550 -0.000 0.000 0.342 66 Y C -0.973 174.793 175.900 -0.223 0.000 1.062 66 Y CA -1.111 56.920 58.100 -0.114 0.000 1.023 66 Y CB 1.814 40.123 38.460 -0.250 0.000 1.308 66 Y HN 0.674 nan 8.280 nan 0.000 0.457 67 Y N 4.105 124.114 120.300 -0.485 0.000 2.334 67 Y HA 0.355 4.905 4.550 -0.000 0.000 0.336 67 Y C -0.247 175.493 175.900 -0.267 0.000 0.960 67 Y CA -1.052 56.874 58.100 -0.289 0.000 1.164 67 Y CB 1.181 39.499 38.460 -0.237 0.000 1.155 67 Y HN 0.403 nan 8.280 nan 0.000 0.478 68 Q N 2.673 122.437 119.800 -0.059 0.000 2.364 68 Q HA 0.154 4.494 4.340 -0.000 0.000 0.267 68 Q C -0.609 175.248 176.000 -0.239 0.000 0.999 68 Q CA -0.238 55.473 55.803 -0.153 0.000 0.886 68 Q CB 0.893 29.384 28.738 -0.411 0.000 1.243 68 Q HN 0.469 nan 8.270 nan 0.000 0.415 69 K N 3.004 123.275 120.400 -0.215 0.000 2.292 69 K HA 0.303 4.623 4.320 -0.000 0.000 0.270 69 K C -0.537 175.943 176.600 -0.200 0.000 1.062 69 K CA -0.236 55.993 56.287 -0.096 0.000 0.916 69 K CB 0.659 33.167 32.500 0.013 0.000 1.166 69 K HN 0.388 nan 8.250 nan 0.000 0.458 70 H N -0.523 118.611 119.070 0.108 0.000 2.651 70 H HA 0.401 4.957 4.556 -0.000 0.000 0.353 70 H C 0.155 175.450 175.328 -0.055 0.000 1.178 70 H CA -0.754 55.239 56.048 -0.092 0.000 1.224 70 H CB 1.848 31.331 29.762 -0.465 0.000 1.702 70 H HN 0.647 nan 8.280 nan 0.000 0.550 71 S N 0.074 115.794 115.700 0.033 0.000 2.693 71 S HA 0.190 4.660 4.470 -0.000 0.000 0.276 71 S C 1.342 175.987 174.600 0.075 0.000 1.192 71 S CA -0.617 57.620 58.200 0.062 0.000 0.994 71 S CB 0.897 64.121 63.200 0.040 0.000 1.012 71 S HN 0.396 nan 8.310 nan 0.000 0.550 72 I N 1.825 122.476 120.570 0.136 0.000 2.163 72 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 72 I C 2.974 179.157 176.117 0.110 0.000 1.085 72 I CA 2.280 63.681 61.300 0.168 0.000 1.347 72 I CB -1.334 36.730 38.000 0.106 0.000 1.044 72 I HN 0.994 nan 8.210 nan 0.000 0.408 73 T N -1.931 112.653 114.554 0.050 0.000 2.881 73 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 73 T C 1.641 176.336 174.700 -0.009 0.000 1.068 73 T CA 1.385 63.499 62.100 0.023 0.000 1.131 73 T CB -0.565 68.309 68.868 0.012 0.000 0.871 73 T HN 0.468 nan 8.240 nan 0.000 0.479 74 E N 0.073 120.233 120.200 -0.066 0.000 2.208 74 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 74 E C 1.180 177.663 176.600 -0.194 0.000 0.988 74 E CA 0.724 57.022 56.400 -0.171 0.000 0.828 74 E CB -0.172 29.365 29.700 -0.272 0.000 0.763 74 E HN 0.599 nan 8.360 nan 0.000 0.478 75 Y N 0.133 120.430 120.300 -0.005 0.000 2.529 75 Y HA 0.155 4.705 4.550 -0.000 0.000 0.290 75 Y C 1.933 177.816 175.900 -0.029 0.000 1.177 75 Y CA 0.002 58.089 58.100 -0.022 0.000 1.305 75 Y CB -0.210 38.248 38.460 -0.002 0.000 1.047 75 Y HN 0.032 nan 8.280 nan 0.000 0.522 76 A N -0.435 122.440 122.820 0.092 0.000 2.067 76 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 76 A C 1.256 178.858 177.584 0.030 0.000 1.158 76 A CA 1.402 53.469 52.037 0.050 0.000 0.661 76 A CB -0.794 18.221 19.000 0.025 0.000 0.801 76 A HN 0.273 nan 8.150 nan 0.000 0.452 77 T N -1.787 112.780 114.554 0.022 0.000 2.855 77 T HA 0.564 4.914 4.350 -0.000 0.000 0.281 77 T C -3.020 171.691 174.700 0.017 0.000 1.007 77 T CA -2.315 59.788 62.100 0.006 0.000 1.009 77 T CB 1.401 70.260 68.868 -0.016 0.000 0.983 77 T HN -0.076 nan 8.240 nan 0.000 0.455 78 P HA 0.057 nan 4.420 nan 0.000 0.263 78 P C -0.417 176.894 177.300 0.018 0.000 1.162 78 P CA -0.157 62.950 63.100 0.011 0.000 0.758 78 P CB 0.261 31.965 31.700 0.006 0.000 0.773 79 V N 4.812 124.745 119.914 0.031 0.000 2.686 79 V HA 0.122 4.242 4.120 -0.000 0.000 0.295 79 V C 0.918 177.044 176.094 0.053 0.000 1.057 79 V CA -0.339 61.995 62.300 0.057 0.000 1.012 79 V CB 0.883 32.752 31.823 0.076 0.000 1.006 79 V HN 0.436 nan 8.190 nan 0.000 0.477 80 K N 2.321 122.754 120.400 0.055 0.000 2.202 80 K HA 0.307 4.627 4.320 -0.000 0.000 0.264 80 K C -0.184 176.467 176.600 0.084 0.000 1.010 80 K CA -0.191 56.126 56.287 0.050 0.000 0.940 80 K CB 1.527 34.032 32.500 0.009 0.000 0.983 80 K HN 0.612 nan 8.250 nan 0.000 0.475 81 V N -1.492 118.486 119.914 0.107 0.000 2.811 81 V HA 0.452 4.572 4.120 -0.000 0.000 0.302 81 V C 1.157 177.301 176.094 0.084 0.000 1.063 81 V CA 0.427 62.819 62.300 0.152 0.000 1.088 81 V CB 0.451 32.397 31.823 0.205 0.000 0.982 81 V HN 1.005 nan 8.190 nan 0.000 0.485 82 G N 2.255 111.103 108.800 0.080 0.000 2.195 82 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 82 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 82 G C 0.379 175.251 174.900 -0.046 0.000 0.984 82 G CA 0.527 45.638 45.100 0.018 0.000 0.633 82 G HN 1.810 nan 8.290 nan 0.000 0.525 83 T N -1.500 113.029 114.554 -0.041 0.000 2.882 83 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 83 T C 0.130 174.642 174.700 -0.314 0.000 1.014 83 T CA -0.315 61.691 62.100 -0.156 0.000 1.049 83 T CB 2.091 70.912 68.868 -0.080 0.000 1.001 83 T HN 0.451 nan 8.240 nan 0.000 0.525 84 R N 0.863 121.039 120.500 -0.540 0.000 2.621 84 R HA 0.439 4.779 4.340 -0.000 0.000 0.292 84 R C -0.745 175.156 176.300 -0.665 0.000 0.969 84 R CA -0.856 54.908 56.100 -0.560 0.000 0.887 84 R CB 1.376 31.229 30.300 -0.746 0.000 1.180 84 R HN 0.759 nan 8.270 nan 0.000 0.450 85 H N 0.821 119.883 119.070 -0.013 0.000 2.679 85 H HA 0.163 4.719 4.556 -0.000 0.000 0.360 85 H C -1.172 174.299 175.328 0.238 0.000 1.105 85 H CA -0.784 55.339 56.048 0.126 0.000 1.196 85 H CB 2.595 32.421 29.762 0.107 0.000 1.636 85 H HN 0.436 nan 8.280 nan 0.000 0.531 86 D N 3.642 124.199 120.400 0.262 0.000 2.427 86 D HA 0.142 4.782 4.640 -0.000 0.000 0.226 86 D C -0.010 176.397 176.300 0.177 0.000 1.076 86 D CA -0.448 53.639 54.000 0.145 0.000 0.849 86 D CB 0.562 41.383 40.800 0.034 0.000 1.052 86 D HN 0.313 nan 8.370 nan 0.000 0.515 87 I N 2.571 123.246 120.570 0.176 0.000 2.575 87 I HA 0.144 4.314 4.170 -0.000 0.000 0.285 87 I C 0.455 176.614 176.117 0.070 0.000 1.085 87 I CA -0.084 61.300 61.300 0.141 0.000 1.403 87 I CB 1.071 39.122 38.000 0.085 0.000 1.409 87 I HN 0.378 nan 8.210 nan 0.000 0.557 88 D N 3.992 124.439 120.400 0.078 0.000 2.469 88 D HA 0.223 4.863 4.640 -0.000 0.000 0.251 88 D C 0.329 176.646 176.300 0.028 0.000 1.173 88 D CA -0.397 53.629 54.000 0.043 0.000 0.882 88 D CB 1.032 41.870 40.800 0.063 0.000 1.129 88 D HN 0.606 nan 8.370 nan 0.000 0.549 89 T N -0.048 114.500 114.554 -0.011 0.000 3.248 89 T HA 0.115 4.465 4.350 -0.000 0.000 0.271 89 T C 1.496 176.183 174.700 -0.022 0.000 1.005 89 T CA 0.279 62.367 62.100 -0.020 0.000 0.902 89 T CB -0.182 68.657 68.868 -0.049 0.000 1.102 89 T HN 0.176 nan 8.240 nan 0.000 0.548 90 S N 2.204 117.896 115.700 -0.013 0.000 2.359 90 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 90 S C 2.118 176.714 174.600 -0.007 0.000 1.035 90 S CA 1.887 60.079 58.200 -0.013 0.000 1.018 90 S CB -1.438 61.760 63.200 -0.003 0.000 0.876 90 S HN 0.744 nan 8.310 nan 0.000 0.448 91 T N -1.742 112.814 114.554 0.003 0.000 3.057 91 T HA 0.481 4.831 4.350 -0.000 0.000 0.254 91 T C 0.358 175.058 174.700 -0.000 0.000 1.094 91 T CA 0.276 62.379 62.100 0.004 0.000 1.088 91 T CB 0.114 68.989 68.868 0.012 0.000 0.934 91 T HN 0.624 nan 8.240 nan 0.000 0.497 92 V N -0.187 119.725 119.914 -0.002 0.000 3.088 92 V HA 0.606 4.726 4.120 -0.000 0.000 0.272 92 V C -0.228 175.856 176.094 -0.017 0.000 1.611 92 V CA -0.580 61.715 62.300 -0.009 0.000 0.990 92 V CB 1.426 33.248 31.823 -0.001 0.000 1.234 92 V HN 0.537 nan 8.190 nan 0.000 0.453 93 G N 2.926 111.708 108.800 -0.031 0.000 2.484 93 G HA2 0.516 4.476 3.960 -0.000 0.000 0.235 93 G HA3 0.516 4.476 3.960 -0.000 0.000 0.235 93 G C -0.204 174.667 174.900 -0.048 0.000 1.282 93 G CA 0.438 45.508 45.100 -0.049 0.000 0.857 93 G HN 1.794 nan 8.290 nan 0.000 0.571 94 V N -0.565 119.305 119.914 -0.074 0.000 2.680 94 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 94 V C -0.299 175.702 176.094 -0.155 0.000 1.052 94 V CA -1.467 60.783 62.300 -0.082 0.000 0.908 94 V CB 1.826 33.609 31.823 -0.067 0.000 1.001 94 V HN 0.817 nan 8.190 nan 0.000 0.431 95 K N 2.836 123.150 120.400 -0.143 0.000 2.221 95 K HA 0.810 5.130 4.320 -0.000 0.000 0.258 95 K C -1.606 174.852 176.600 -0.236 0.000 0.944 95 K CA -0.630 55.550 56.287 -0.177 0.000 0.823 95 K CB 2.117 34.550 32.500 -0.112 0.000 1.113 95 K HN 0.736 nan 8.250 nan 0.000 0.431 96 V N 5.590 125.331 119.914 -0.289 0.000 2.604 96 V HA 0.486 4.606 4.120 -0.000 0.000 0.305 96 V C -0.426 175.567 176.094 -0.168 0.000 1.043 96 V CA -0.859 61.268 62.300 -0.289 0.000 0.888 96 V CB 1.684 33.287 31.823 -0.367 0.000 0.995 96 V HN 0.702 nan 8.190 nan 0.000 0.429 97 I N 4.830 125.344 120.570 -0.093 0.000 2.433 97 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 97 I C -0.716 175.351 176.117 -0.082 0.000 1.001 97 I CA -0.520 60.725 61.300 -0.091 0.000 1.119 97 I CB 2.009 39.978 38.000 -0.053 0.000 1.289 97 I HN 0.397 nan 8.210 nan 0.000 0.438 98 I N 5.196 125.678 120.570 -0.146 0.000 2.354 98 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 98 I C 0.526 176.597 176.117 -0.077 0.000 0.989 98 I CA -0.639 60.565 61.300 -0.161 0.000 1.188 98 I CB 1.410 39.162 38.000 -0.415 0.000 1.342 98 I HN 0.687 nan 8.210 nan 0.000 0.457 99 E N 6.843 127.054 120.200 0.018 0.000 2.438 99 E HA 0.019 4.369 4.350 -0.000 0.000 0.261 99 E C 0.135 176.852 176.600 0.195 0.000 1.103 99 E CA -0.665 55.784 56.400 0.081 0.000 0.959 99 E CB 0.833 30.581 29.700 0.080 0.000 0.958 99 E HN 0.511 nan 8.360 nan 0.000 0.447 100 R N 0.958 121.570 120.500 0.186 0.000 2.583 100 R HA 0.073 4.413 4.340 -0.000 0.000 0.274 100 R C -0.071 176.412 176.300 0.305 0.000 0.998 100 R CA 0.795 57.049 56.100 0.258 0.000 1.081 100 R CB 0.185 30.570 30.300 0.143 0.000 0.940 100 R HN 0.635 nan 8.270 nan 0.000 0.413 101 G N 2.357 111.363 108.800 0.344 0.000 2.667 101 G HA2 0.412 4.372 3.960 -0.000 0.000 0.310 101 G HA3 0.412 4.372 3.960 -0.000 0.000 0.310 101 G C -1.259 173.562 174.900 -0.132 0.000 1.259 101 G CA -0.622 44.532 45.100 0.090 0.000 1.019 101 G HN 0.655 nan 8.290 nan 0.000 0.496 102 E N -0.869 119.221 120.200 -0.184 0.000 2.343 102 E HA 0.300 4.650 4.350 -0.000 0.000 0.270 102 E C -1.009 175.461 176.600 -0.216 0.000 0.895 102 E CA -1.048 55.256 56.400 -0.160 0.000 0.767 102 E CB 2.743 32.397 29.700 -0.077 0.000 1.248 102 E HN 0.323 nan 8.360 nan 0.000 0.440 103 L N 1.989 123.104 121.223 -0.179 0.000 2.822 103 L HA -0.088 4.252 4.340 -0.000 0.000 0.288 103 L C 1.078 177.870 176.870 -0.130 0.000 1.182 103 L CA 2.436 57.179 54.840 -0.161 0.000 0.936 103 L CB -0.682 41.315 42.059 -0.102 0.000 1.269 103 L HN 0.902 nan 8.230 nan 0.000 0.476 104 G N 2.388 111.104 108.800 -0.140 0.000 2.234 104 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.235 104 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.235 104 G C 0.272 175.137 174.900 -0.058 0.000 0.997 104 G CA 0.097 45.152 45.100 -0.076 0.000 0.623 104 G HN 0.693 nan 8.290 nan 0.000 0.514 105 D N 0.338 120.671 120.400 -0.112 0.000 2.449 105 D HA 0.434 5.074 4.640 -0.000 0.000 0.236 105 D C 0.441 176.806 176.300 0.107 0.000 1.149 105 D CA 0.969 54.959 54.000 -0.018 0.000 0.878 105 D CB 1.376 42.156 40.800 -0.034 0.000 1.198 105 D HN 0.546 nan 8.370 nan 0.000 0.446 106 C N 1.788 121.219 119.300 0.218 0.000 2.994 106 C HA 0.700 5.160 4.460 -0.000 0.000 0.305 106 C C -1.338 173.800 174.990 0.246 0.000 1.251 106 C CA -0.291 58.900 59.018 0.288 0.000 1.478 106 C CB 1.265 29.107 27.740 0.169 0.000 1.922 106 C HN 0.340 nan 8.230 nan 0.000 0.472 107 V N 4.331 124.385 119.914 0.233 0.000 2.733 107 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 107 V C -0.798 175.333 176.094 0.062 0.000 1.084 107 V CA -0.368 61.979 62.300 0.077 0.000 0.905 107 V CB 1.940 33.773 31.823 0.017 0.000 1.010 107 V HN 0.926 nan 8.190 nan 0.000 0.424 108 E N 3.701 123.873 120.200 -0.047 0.000 2.238 108 E HA 0.708 5.058 4.350 -0.000 0.000 0.267 108 E C -1.748 174.876 176.600 0.041 0.000 0.887 108 E CA -0.529 55.938 56.400 0.112 0.000 0.769 108 E CB 2.618 32.440 29.700 0.203 0.000 1.187 108 E HN 0.477 nan 8.360 nan 0.000 0.416 109 F N 1.761 121.867 119.950 0.260 0.000 2.546 109 F HA 0.522 5.049 4.527 -0.000 0.000 0.320 109 F C -0.053 175.799 175.800 0.086 0.000 1.076 109 F CA -0.940 57.192 58.000 0.220 0.000 0.928 109 F CB 1.099 40.154 39.000 0.092 0.000 1.189 109 F HN 0.216 nan 8.300 nan 0.000 0.465 110 I N 1.683 122.356 120.570 0.171 0.000 2.934 110 I HA 0.330 4.500 4.170 -0.000 0.000 0.306 110 I C -0.975 175.124 176.117 -0.031 0.000 1.110 110 I CA -0.851 60.373 61.300 -0.127 0.000 1.019 110 I CB 2.237 39.855 38.000 -0.637 0.000 1.227 110 I HN 0.608 nan 8.210 nan 0.000 0.434 111 N N 1.139 119.800 118.700 -0.064 0.000 2.752 111 N HA 0.222 4.962 4.740 -0.000 0.000 0.260 111 N C 0.353 175.875 175.510 0.019 0.000 1.562 111 N CA -0.045 52.984 53.050 -0.035 0.000 0.788 111 N CB 0.637 39.080 38.487 -0.073 0.000 1.192 111 N HN 0.352 nan 8.380 nan 0.000 0.503 112 S N 0.738 116.465 115.700 0.045 0.000 2.383 112 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 112 S C 1.433 176.181 174.600 0.246 0.000 1.030 112 S CA 1.662 59.964 58.200 0.169 0.000 1.002 112 S CB -0.278 62.972 63.200 0.082 0.000 0.829 112 S HN 0.816 nan 8.310 nan 0.000 0.467 113 N N 0.729 119.478 118.700 0.082 0.000 2.336 113 N HA 0.181 4.921 4.740 -0.000 0.000 0.189 113 N C 0.936 176.331 175.510 -0.191 0.000 1.113 113 N CA 0.724 53.805 53.050 0.051 0.000 0.858 113 N CB -0.629 37.872 38.487 0.024 0.000 0.970 113 N HN 0.328 nan 8.380 nan 0.000 0.471 114 G N 0.108 108.561 108.800 -0.577 0.000 2.203 114 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.263 114 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.263 114 G C 0.983 175.563 174.900 -0.533 0.000 1.012 114 G CA 0.900 45.262 45.100 -1.230 0.000 0.749 114 G HN 0.702 nan 8.290 nan 0.000 0.512 115 S N -1.015 114.518 115.700 -0.280 0.000 2.453 115 S HA 0.189 4.659 4.470 -0.000 0.000 0.231 115 S C 1.300 175.817 174.600 -0.139 0.000 1.005 115 S CA 0.474 58.580 58.200 -0.158 0.000 0.949 115 S CB 0.122 63.269 63.200 -0.088 0.000 0.774 115 S HN 0.585 nan 8.310 nan 0.000 0.510 116 I N 3.464 123.938 120.570 -0.159 0.000 2.668 116 I HA 0.116 4.286 4.170 -0.000 0.000 0.285 116 I C 0.662 176.717 176.117 -0.104 0.000 1.168 116 I CA 0.084 61.311 61.300 -0.122 0.000 1.424 116 I CB 0.134 38.062 38.000 -0.121 0.000 1.377 116 I HN 0.464 nan 8.210 nan 0.000 0.560 117 S N 4.123 119.775 115.700 -0.080 0.000 2.752 117 S HA 0.331 4.801 4.470 -0.000 0.000 0.284 117 S C 0.539 175.106 174.600 -0.055 0.000 1.189 117 S CA -0.348 57.816 58.200 -0.060 0.000 0.835 117 S CB 1.305 64.474 63.200 -0.050 0.000 1.192 117 S HN 0.408 nan 8.310 nan 0.000 0.506 118 V N -0.757 119.132 119.914 -0.042 0.000 2.515 118 V HA -0.002 4.118 4.120 -0.000 0.000 0.250 118 V C 2.358 178.427 176.094 -0.041 0.000 1.058 118 V CA 2.198 64.474 62.300 -0.041 0.000 1.064 118 V CB -2.091 29.714 31.823 -0.030 0.000 0.675 118 V HN 1.154 nan 8.190 nan 0.000 0.461 119 T N -1.998 112.534 114.554 -0.037 0.000 3.014 119 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 119 T C 0.954 175.631 174.700 -0.039 0.000 1.078 119 T CA 1.046 63.126 62.100 -0.034 0.000 1.135 119 T CB -0.709 68.143 68.868 -0.026 0.000 0.895 119 T HN 0.655 nan 8.240 nan 0.000 0.480 120 N N 2.951 121.623 118.700 -0.046 0.000 2.813 120 N HA 0.276 5.016 4.740 -0.000 0.000 0.282 120 N C -2.957 172.513 175.510 -0.068 0.000 1.748 120 N CA -1.337 51.683 53.050 -0.050 0.000 0.860 120 N CB 1.887 40.348 38.487 -0.044 0.000 1.204 120 N HN 0.426 nan 8.380 nan 0.000 0.490 121 P HA 0.128 nan 4.420 nan 0.000 0.279 121 P C -0.575 176.648 177.300 -0.128 0.000 1.282 121 P CA -0.486 62.554 63.100 -0.101 0.000 0.788 121 P CB 1.768 33.408 31.700 -0.099 0.000 1.139 122 L N 0.669 121.792 121.223 -0.167 0.000 2.295 122 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 122 L C -0.600 176.108 176.870 -0.271 0.000 1.018 122 L CA -0.245 54.455 54.840 -0.232 0.000 0.841 122 L CB 0.702 42.596 42.059 -0.276 0.000 1.218 122 L HN 0.323 nan 8.230 nan 0.000 0.424 123 T N 6.092 120.494 114.554 -0.254 0.000 2.767 123 T HA 0.526 4.876 4.350 -0.000 0.000 0.288 123 T C -0.051 174.466 174.700 -0.304 0.000 0.963 123 T CA -0.126 61.827 62.100 -0.246 0.000 1.019 123 T CB 1.078 69.840 68.868 -0.176 0.000 0.923 123 T HN 0.377 nan 8.240 nan 0.000 0.468 124 I N 3.068 123.437 120.570 -0.335 0.000 2.406 124 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 124 I C 0.004 175.957 176.117 -0.274 0.000 0.999 124 I CA -0.729 60.358 61.300 -0.355 0.000 1.124 124 I CB 2.014 39.724 38.000 -0.484 0.000 1.289 124 I HN 0.453 nan 8.210 nan 0.000 0.441 125 Q N 5.577 125.239 119.800 -0.230 0.000 2.357 125 Q HA 0.659 4.999 4.340 -0.000 0.000 0.266 125 Q C -1.142 174.720 176.000 -0.230 0.000 1.021 125 Q CA -0.719 54.971 55.803 -0.189 0.000 0.784 125 Q CB 1.792 30.452 28.738 -0.131 0.000 1.243 125 Q HN 0.807 nan 8.270 nan 0.000 0.465 126 A N 5.714 128.359 122.820 -0.292 0.000 2.260 126 A HA 0.319 4.639 4.320 -0.000 0.000 0.312 126 A C 0.025 177.492 177.584 -0.196 0.000 1.321 126 A CA -0.643 51.098 52.037 -0.494 0.000 0.928 126 A CB 0.231 18.654 19.000 -0.962 0.000 1.158 126 A HN 0.797 nan 8.150 nan 0.000 0.542 127 I N 3.133 123.656 120.570 -0.079 0.000 3.252 127 I HA -0.167 4.003 4.170 -0.000 0.000 0.331 127 I C 0.846 177.063 176.117 0.168 0.000 1.237 127 I CA 1.581 62.920 61.300 0.065 0.000 1.436 127 I CB -1.498 36.563 38.000 0.102 0.000 1.338 127 I HN 0.935 nan 8.210 nan 0.000 0.512 128 D N 3.499 123.961 120.400 0.104 0.000 4.901 128 D HA -0.165 4.475 4.640 -0.000 0.000 0.144 128 D C 0.084 176.446 176.300 0.102 0.000 0.664 128 D CA 1.834 55.901 54.000 0.111 0.000 1.420 128 D CB -0.739 40.153 40.800 0.152 0.000 0.905 128 D HN 0.771 nan 8.370 nan 0.000 0.544 129 S N -0.680 115.122 115.700 0.169 0.000 2.611 129 S HA 0.730 5.200 4.470 -0.000 0.000 0.268 129 S C -1.346 173.373 174.600 0.198 0.000 1.156 129 S CA -0.966 57.310 58.200 0.128 0.000 0.817 129 S CB 1.450 64.704 63.200 0.089 0.000 1.122 129 S HN 0.382 nan 8.310 nan 0.000 0.466 130 I N 1.326 121.969 120.570 0.122 0.000 2.406 130 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 130 I C 0.075 176.282 176.117 0.150 0.000 0.999 130 I CA -0.733 60.663 61.300 0.160 0.000 1.124 130 I CB 1.887 39.916 38.000 0.049 0.000 1.289 130 I HN 0.725 nan 8.210 nan 0.000 0.441 131 K N 4.555 125.066 120.400 0.184 0.000 2.448 131 K HA 0.201 4.521 4.320 -0.000 0.000 0.278 131 K C 1.077 177.769 176.600 0.152 0.000 1.009 131 K CA 1.018 57.389 56.287 0.139 0.000 0.995 131 K CB 0.447 33.019 32.500 0.119 0.000 0.917 131 K HN 0.915 nan 8.250 nan 0.000 0.481 132 G N 1.681 110.544 108.800 0.105 0.000 2.168 132 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.263 132 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.263 132 G C -0.365 174.598 174.900 0.106 0.000 0.977 132 G CA 0.287 45.448 45.100 0.101 0.000 0.659 132 G HN 0.495 nan 8.290 nan 0.000 0.533 133 V N 0.436 120.401 119.914 0.086 0.000 2.588 133 V HA 0.639 4.759 4.120 -0.000 0.000 0.304 133 V C 0.178 176.281 176.094 0.015 0.000 1.042 133 V CA -0.440 61.883 62.300 0.038 0.000 0.877 133 V CB 2.114 33.934 31.823 -0.005 0.000 0.996 133 V HN 0.251 nan 8.190 nan 0.000 0.425 134 S N 3.869 119.568 115.700 -0.001 0.000 2.409 134 S HA 0.663 5.133 4.470 -0.000 0.000 0.308 134 S C 0.732 175.318 174.600 -0.023 0.000 1.080 134 S CA 0.444 58.641 58.200 -0.006 0.000 1.081 134 S CB 0.550 63.747 63.200 -0.005 0.000 1.009 134 S HN 1.564 nan 8.310 nan 0.000 0.502 135 G N 4.987 113.773 108.800 -0.024 0.000 2.520 135 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 135 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 135 G C -0.577 174.282 174.900 -0.068 0.000 1.161 135 G CA -0.712 44.364 45.100 -0.040 0.000 0.946 135 G HN 0.568 nan 8.290 nan 0.000 0.565 136 N N 0.469 119.116 118.700 -0.089 0.000 2.503 136 N HA 0.479 5.219 4.740 -0.000 0.000 0.267 136 N C -0.067 175.341 175.510 -0.170 0.000 1.214 136 N CA -0.353 52.617 53.050 -0.133 0.000 0.959 136 N CB 1.448 39.856 38.487 -0.133 0.000 1.142 136 N HN 0.740 nan 8.380 nan 0.000 0.455 137 L N 1.641 122.718 121.223 -0.243 0.000 2.265 137 L HA 0.319 4.659 4.340 -0.000 0.000 0.288 137 L C -0.966 175.730 176.870 -0.289 0.000 1.058 137 L CA -0.417 54.227 54.840 -0.327 0.000 0.809 137 L CB 0.747 42.500 42.059 -0.510 0.000 1.179 137 L HN 0.202 nan 8.230 nan 0.000 0.429 138 V N 6.452 126.229 119.914 -0.228 0.000 2.328 138 V HA 0.385 4.505 4.120 -0.000 0.000 0.278 138 V C -0.148 175.841 176.094 -0.175 0.000 1.021 138 V CA -0.686 61.503 62.300 -0.187 0.000 0.838 138 V CB 1.362 33.107 31.823 -0.129 0.000 0.999 138 V HN 0.536 nan 8.190 nan 0.000 0.447 139 V N 4.595 124.391 119.914 -0.195 0.000 2.383 139 V HA 0.401 4.521 4.120 -0.000 0.000 0.275 139 V C 1.020 177.042 176.094 -0.120 0.000 1.036 139 V CA 0.155 62.359 62.300 -0.159 0.000 0.889 139 V CB 1.399 33.101 31.823 -0.203 0.000 0.985 139 V HN 1.004 nan 8.190 nan 0.000 0.459 140 T N -0.767 113.738 114.554 -0.082 0.000 3.145 140 T HA 0.153 4.503 4.350 -0.000 0.000 0.281 140 T C 0.592 175.263 174.700 -0.049 0.000 1.003 140 T CA 0.043 62.104 62.100 -0.066 0.000 0.901 140 T CB 0.396 69.233 68.868 -0.052 0.000 1.112 140 T HN 0.475 nan 8.240 nan 0.000 0.535 141 S N 4.590 120.264 115.700 -0.043 0.000 2.399 141 S HA 0.430 4.900 4.470 -0.000 0.000 0.301 141 S C -2.446 172.136 174.600 -0.030 0.000 1.093 141 S CA -1.612 56.576 58.200 -0.019 0.000 1.077 141 S CB 0.370 63.569 63.200 -0.002 0.000 0.980 141 S HN 0.268 nan 8.310 nan 0.000 0.494 142 P HA 0.067 nan 4.420 nan 0.000 0.269 142 P C -0.713 176.597 177.300 0.016 0.000 1.215 142 P CA 0.127 63.168 63.100 -0.098 0.000 0.780 142 P CB -0.028 31.599 31.700 -0.121 0.000 0.898 143 Y N -1.718 118.582 120.300 -0.000 0.000 3.168 143 Y HA -0.223 4.327 4.550 0.000 0.000 0.207 143 Y C 0.875 176.694 175.900 -0.136 0.000 1.280 143 Y CA 1.018 59.099 58.100 -0.032 0.000 1.235 143 Y CB -2.725 35.792 38.460 0.096 0.000 1.370 143 Y HN 0.382 nan 8.280 nan 0.000 0.537 144 S N -0.910 114.783 115.700 -0.012 0.000 2.722 144 S HA 0.846 5.316 4.470 -0.000 0.000 0.292 144 S C -0.378 174.186 174.600 -0.060 0.000 1.135 144 S CA -1.037 57.139 58.200 -0.039 0.000 1.003 144 S CB 2.920 66.108 63.200 -0.021 0.000 1.067 144 S HN 0.297 nan 8.310 nan 0.000 0.546 145 K N 0.914 121.291 120.400 -0.039 0.000 2.535 145 K HA 0.586 4.906 4.320 -0.000 0.000 0.253 145 K C -1.910 174.736 176.600 0.076 0.000 0.953 145 K CA -0.559 55.724 56.287 -0.006 0.000 0.863 145 K CB 1.129 33.599 32.500 -0.049 0.000 1.111 145 K HN 0.553 nan 8.250 nan 0.000 0.431 146 V N 3.841 123.848 119.914 0.155 0.000 2.417 146 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 146 V C -0.543 175.744 176.094 0.322 0.000 1.024 146 V CA -0.676 61.745 62.300 0.201 0.000 0.861 146 V CB 1.863 33.738 31.823 0.086 0.000 0.985 146 V HN 0.873 nan 8.190 nan 0.000 0.436 147 T N 6.271 120.991 114.554 0.277 0.000 2.812 147 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 147 T C -0.657 174.230 174.700 0.311 0.000 0.990 147 T CA -0.315 61.954 62.100 0.282 0.000 0.960 147 T CB 1.259 70.248 68.868 0.201 0.000 0.948 147 T HN 0.294 nan 8.240 nan 0.000 0.438 148 L N 3.298 124.729 121.223 0.347 0.000 2.322 148 L HA 0.753 5.093 4.340 -0.000 0.000 0.281 148 L C -0.073 177.104 176.870 0.512 0.000 1.014 148 L CA -0.612 54.471 54.840 0.403 0.000 0.815 148 L CB 1.685 43.917 42.059 0.288 0.000 1.247 148 L HN 0.457 nan 8.230 nan 0.000 0.421 149 R N 2.368 123.175 120.500 0.512 0.000 2.686 149 R HA 0.513 4.853 4.340 -0.000 0.000 0.283 149 R C -1.382 174.995 176.300 0.129 0.000 0.978 149 R CA -0.428 55.867 56.100 0.324 0.000 0.897 149 R CB 1.547 31.943 30.300 0.159 0.000 1.192 149 R HN 0.682 nan 8.270 nan 0.000 0.457 150 C N 7.200 126.265 119.300 -0.392 0.000 2.464 150 C HA 0.385 4.845 4.460 -0.000 0.000 0.370 150 C C 1.497 176.277 174.990 -0.349 0.000 1.267 150 C CA -0.646 57.882 59.018 -0.818 0.000 1.781 150 C CB -1.416 25.583 27.740 -1.235 0.000 2.431 150 C HN 0.889 nan 8.230 nan 0.000 0.556 151 I N 3.552 123.985 120.570 -0.229 0.000 3.928 151 I HA 0.365 4.535 4.170 -0.000 0.000 0.335 151 I C 0.341 176.391 176.117 -0.112 0.000 1.325 151 I CA 0.262 61.492 61.300 -0.116 0.000 1.107 151 I CB -0.207 37.768 38.000 -0.040 0.000 1.014 151 I HN 0.553 nan 8.210 nan 0.000 0.400 152 S N 0.168 115.770 115.700 -0.162 0.000 2.581 152 S HA 0.371 4.841 4.470 -0.000 0.000 0.306 152 S C 0.029 174.548 174.600 -0.135 0.000 1.080 152 S CA 0.078 58.210 58.200 -0.113 0.000 0.925 152 S CB 0.970 64.132 63.200 -0.064 0.000 1.128 152 S HN 0.480 nan 8.310 nan 0.000 0.451 153 S N 3.843 119.478 115.700 -0.109 0.000 3.730 153 S HA 0.367 4.837 4.470 -0.000 0.000 0.218 153 S C 0.758 175.327 174.600 -0.052 0.000 1.053 153 S CA 0.949 59.093 58.200 -0.093 0.000 0.878 153 S CB -0.594 62.537 63.200 -0.114 0.000 1.064 153 S HN 0.680 nan 8.310 nan 0.000 0.583 154 D N 2.145 122.517 120.400 -0.047 0.000 4.541 154 D HA -0.240 4.400 4.640 -0.000 0.000 0.226 154 D C 0.649 176.936 176.300 -0.022 0.000 0.548 154 D CA 2.494 56.476 54.000 -0.030 0.000 1.208 154 D CB -1.236 39.550 40.800 -0.024 0.000 0.737 154 D HN 0.552 nan 8.370 nan 0.000 0.401 155 N N -1.867 116.824 118.700 -0.015 0.000 2.356 155 N HA 0.268 5.008 4.740 -0.000 0.000 0.110 155 N C 0.382 175.892 175.510 -0.001 0.000 1.739 155 N CA 0.527 53.573 53.050 -0.007 0.000 1.227 155 N CB 0.036 38.520 38.487 -0.004 0.000 1.075 155 N HN 0.045 nan 8.380 nan 0.000 0.322 156 S N -0.457 115.245 115.700 0.003 0.000 2.641 156 S HA -0.002 4.468 4.470 -0.000 0.000 0.239 156 S C 0.123 174.731 174.600 0.014 0.000 0.972 156 S CA 1.006 59.212 58.200 0.010 0.000 0.954 156 S CB -1.098 62.108 63.200 0.010 0.000 0.767 156 S HN 0.606 nan 8.310 nan 0.000 0.539 157 T N -0.756 113.801 114.554 0.006 0.000 2.934 157 T HA 0.459 4.809 4.350 -0.000 0.000 0.328 157 T C -0.670 174.028 174.700 -0.003 0.000 1.068 157 T CA -0.612 61.493 62.100 0.009 0.000 1.018 157 T CB 1.418 70.287 68.868 0.002 0.000 1.009 157 T HN -0.121 nan 8.240 nan 0.000 0.471 158 S N 4.254 119.969 115.700 0.024 0.000 2.505 158 S HA 0.578 5.048 4.470 -0.000 0.000 0.280 158 S C -0.397 174.238 174.600 0.058 0.000 1.197 158 S CA -0.504 57.699 58.200 0.005 0.000 1.138 158 S CB -0.129 63.122 63.200 0.085 0.000 1.010 158 S HN 0.700 nan 8.310 nan 0.000 0.480 159 V N 5.342 125.236 119.914 -0.033 0.000 2.483 159 V HA 0.637 4.757 4.120 -0.000 0.000 0.295 159 V C -0.705 175.370 176.094 -0.031 0.000 1.035 159 V CA -0.665 61.672 62.300 0.062 0.000 0.896 159 V CB 1.234 33.083 31.823 0.042 0.000 0.986 159 V HN 0.836 nan 8.190 nan 0.000 0.447 160 W N 2.191 123.523 121.300 0.054 0.000 2.799 160 W HA 0.649 5.309 4.660 -0.000 0.000 0.349 160 W C 0.006 176.588 176.519 0.104 0.000 1.100 160 W CA -0.484 56.906 57.345 0.075 0.000 1.174 160 W CB 1.201 30.710 29.460 0.082 0.000 1.427 160 W HN 0.431 nan 8.180 nan 0.000 0.547 161 N N 0.353 119.279 118.700 0.377 0.000 2.405 161 N HA 0.494 5.234 4.740 -0.000 0.000 0.285 161 N C -1.629 174.099 175.510 0.364 0.000 1.262 161 N CA -0.646 52.586 53.050 0.303 0.000 0.773 161 N CB 2.127 40.696 38.487 0.137 0.000 1.490 161 N HN 0.396 nan 8.380 nan 0.000 0.486 162 Y N -1.628 118.740 120.300 0.113 0.000 2.638 162 Y HA 0.753 5.303 4.550 0.000 0.000 0.339 162 Y C -0.878 175.064 175.900 0.071 0.000 1.084 162 Y CA -1.205 56.956 58.100 0.102 0.000 1.068 162 Y CB 0.789 39.291 38.460 0.069 0.000 1.294 162 Y HN 0.406 nan 8.280 nan 0.000 0.480 163 S N 1.624 117.357 115.700 0.056 0.000 2.536 163 S HA 0.775 5.245 4.470 -0.000 0.000 0.287 163 S C -1.724 172.943 174.600 0.113 0.000 1.101 163 S CA -0.544 57.634 58.200 -0.036 0.000 0.950 163 S CB 1.962 65.165 63.200 0.006 0.000 1.056 163 S HN 1.058 nan 8.310 nan 0.000 0.481 164 I N 1.187 121.798 120.570 0.069 0.000 2.499 164 I HA 0.654 4.824 4.170 -0.000 0.000 0.288 164 I C -1.090 175.051 176.117 0.040 0.000 1.048 164 I CA -0.466 60.892 61.300 0.098 0.000 1.062 164 I CB 1.607 39.693 38.000 0.143 0.000 1.238 164 I HN 0.958 nan 8.210 nan 0.000 0.426 165 E N 3.882 124.098 120.200 0.026 0.000 2.416 165 E HA 0.558 4.908 4.350 -0.000 0.000 0.273 165 E C -1.087 175.498 176.600 -0.026 0.000 0.935 165 E CA -1.130 55.270 56.400 0.000 0.000 0.784 165 E CB 1.645 31.343 29.700 -0.004 0.000 1.301 165 E HN 0.479 nan 8.360 nan 0.000 0.454 166 S N 1.198 116.878 115.700 -0.035 0.000 2.545 166 S HA 0.128 4.598 4.470 -0.000 0.000 0.275 166 S C 0.925 175.424 174.600 -0.168 0.000 1.299 166 S CA -0.258 57.904 58.200 -0.065 0.000 1.048 166 S CB 0.582 63.771 63.200 -0.018 0.000 0.938 166 S HN 0.500 nan 8.310 nan 0.000 0.496 167 M N 1.554 120.938 119.600 -0.359 0.000 2.200 167 M HA 0.061 4.541 4.480 -0.000 0.000 0.265 167 M C -0.589 175.269 176.300 -0.736 0.000 1.066 167 M CA 1.460 56.349 55.300 -0.685 0.000 1.127 167 M CB -0.026 31.872 32.600 -1.170 0.000 1.379 167 M HN 0.501 nan 8.290 nan 0.000 0.420 168 F N -0.474 119.460 119.950 -0.026 0.000 2.594 168 F HA 0.759 5.286 4.527 -0.000 0.000 0.335 168 F C 0.578 176.358 175.800 -0.034 0.000 1.058 168 F CA -1.332 56.638 58.000 -0.051 0.000 0.981 168 F CB 0.998 39.930 39.000 -0.114 0.000 1.289 168 F HN 0.110 nan 8.300 nan 0.000 0.490 169 G N 0.453 109.362 108.800 0.182 0.000 2.334 169 G HA2 0.096 4.056 3.960 -0.000 0.000 0.566 169 G HA3 0.096 4.056 3.960 -0.000 0.000 0.566 169 G C -1.974 172.966 174.900 0.067 0.000 1.413 169 G CA -1.225 43.929 45.100 0.091 0.000 0.993 169 G HN 0.574 nan 8.290 nan 0.000 0.642 170 Q N 0.156 119.985 119.800 0.049 0.000 2.421 170 Q HA 0.380 4.720 4.340 -0.000 0.000 0.242 170 Q C 0.622 176.637 176.000 0.025 0.000 1.024 170 Q CA -0.156 55.677 55.803 0.050 0.000 0.891 170 Q CB 0.916 29.695 28.738 0.070 0.000 1.222 170 Q HN 0.540 nan 8.270 nan 0.000 0.483 171 K N 0.744 121.158 120.400 0.024 0.000 2.355 171 K HA 0.013 4.333 4.320 -0.000 0.000 0.198 171 K C 0.373 176.971 176.600 -0.003 0.000 1.039 171 K CA -0.125 56.164 56.287 0.004 0.000 1.075 171 K CB 0.607 33.114 32.500 0.012 0.000 0.870 171 K HN 0.483 nan 8.250 nan 0.000 0.540 172 E N 1.883 122.092 120.200 0.015 0.000 2.436 172 E HA -0.034 4.316 4.350 -0.000 0.000 0.262 172 E C -0.666 175.923 176.600 -0.019 0.000 1.063 172 E CA 0.327 56.742 56.400 0.024 0.000 0.944 172 E CB 1.171 30.913 29.700 0.071 0.000 0.950 172 E HN -0.101 nan 8.360 nan 0.000 0.444 173 S N 2.557 118.263 115.700 0.010 0.000 2.456 173 S HA 0.320 4.790 4.470 -0.000 0.000 0.316 173 S C -1.543 173.098 174.600 0.069 0.000 1.089 173 S CA -1.447 56.754 58.200 0.002 0.000 1.101 173 S CB 1.099 64.316 63.200 0.029 0.000 0.995 173 S HN 0.494 nan 8.310 nan 0.000 0.468 174 P HA 0.272 nan 4.420 nan 0.000 0.237 174 P C -0.160 177.297 177.300 0.262 0.000 1.178 174 P CA 0.206 63.444 63.100 0.231 0.000 0.766 174 P CB 0.082 31.993 31.700 0.352 0.000 0.876 175 A N -0.435 122.516 122.820 0.218 0.000 2.573 175 A HA 0.547 4.867 4.320 -0.000 0.000 0.299 175 A C -1.490 176.244 177.584 0.251 0.000 1.060 175 A CA -0.541 51.652 52.037 0.259 0.000 0.736 175 A CB 1.091 20.253 19.000 0.270 0.000 1.280 175 A HN 0.002 nan 8.150 nan 0.000 0.401 176 E N 1.439 121.811 120.200 0.285 0.000 2.406 176 E HA 0.548 4.898 4.350 -0.000 0.000 0.297 176 E C -0.306 176.375 176.600 0.134 0.000 0.917 176 E CA 0.200 56.732 56.400 0.221 0.000 0.795 176 E CB 1.660 31.431 29.700 0.120 0.000 1.285 176 E HN 2.022 nan 8.360 nan 0.000 0.400 177 G N 1.549 110.399 108.800 0.083 0.000 2.325 177 G HA2 0.356 4.316 3.960 -0.000 0.000 0.295 177 G HA3 0.356 4.316 3.960 -0.000 0.000 0.295 177 G C -1.299 173.381 174.900 -0.366 0.000 1.274 177 G CA -0.456 44.440 45.100 -0.339 0.000 0.857 177 G HN 0.326 nan 8.290 nan 0.000 0.499 178 T N 0.799 114.963 114.554 -0.650 0.000 2.886 178 T HA 0.651 5.001 4.350 -0.000 0.000 0.292 178 T C -1.245 173.185 174.700 -0.450 0.000 1.012 178 T CA -0.267 61.665 62.100 -0.281 0.000 0.982 178 T CB 1.346 70.127 68.868 -0.146 0.000 1.018 178 T HN 0.418 nan 8.240 nan 0.000 0.451 179 W N 1.742 123.037 121.300 -0.009 0.000 2.844 179 W HA 0.402 5.062 4.660 -0.000 0.000 0.340 179 W C -0.088 176.421 176.519 -0.017 0.000 1.093 179 W CA -0.844 56.492 57.345 -0.014 0.000 1.212 179 W CB 1.630 31.078 29.460 -0.020 0.000 1.422 179 W HN 0.581 nan 8.180 nan 0.000 0.515 180 N N 1.344 120.154 118.700 0.183 0.000 2.518 180 N HA 0.334 5.074 4.740 -0.000 0.000 0.283 180 N C -0.481 175.087 175.510 0.096 0.000 1.119 180 N CA -0.398 52.712 53.050 0.101 0.000 0.983 180 N CB 1.310 39.831 38.487 0.056 0.000 1.139 180 N HN 0.157 nan 8.380 nan 0.000 0.465 181 I N 2.378 122.983 120.570 0.057 0.000 2.291 181 I HA 0.047 4.217 4.170 -0.000 0.000 0.292 181 I C 0.684 176.814 176.117 0.021 0.000 1.064 181 I CA -0.413 60.905 61.300 0.031 0.000 1.269 181 I CB 0.242 38.251 38.000 0.014 0.000 1.418 181 I HN 0.619 nan 8.210 nan 0.000 0.485 182 S N 3.095 118.806 115.700 0.019 0.000 2.553 182 S HA -0.077 4.393 4.470 -0.000 0.000 0.271 182 S C 1.586 176.188 174.600 0.004 0.000 1.362 182 S CA 0.066 58.273 58.200 0.012 0.000 1.010 182 S CB 0.554 63.759 63.200 0.008 0.000 0.865 182 S HN 0.795 nan 8.310 nan 0.000 0.543 183 T N -1.206 113.350 114.554 0.003 0.000 2.897 183 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 183 T C 1.837 176.534 174.700 -0.004 0.000 1.084 183 T CA 1.326 63.425 62.100 -0.000 0.000 1.123 183 T CB -1.264 67.604 68.868 -0.000 0.000 0.865 183 T HN 0.959 nan 8.240 nan 0.000 0.496 184 S N 1.059 116.756 115.700 -0.006 0.000 2.507 184 S HA 0.267 4.737 4.470 -0.000 0.000 0.235 184 S C 1.950 176.542 174.600 -0.013 0.000 0.988 184 S CA 0.462 58.656 58.200 -0.010 0.000 0.944 184 S CB -1.074 62.119 63.200 -0.012 0.000 0.762 184 S HN 1.403 nan 8.310 nan 0.000 0.526 185 G N -0.225 108.568 108.800 -0.012 0.000 2.147 185 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 185 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 185 G C -0.057 174.829 174.900 -0.024 0.000 1.005 185 G CA 0.256 45.347 45.100 -0.015 0.000 0.713 185 G HN 1.222 nan 8.290 nan 0.000 0.515 186 S N -1.905 113.778 115.700 -0.027 0.000 2.543 186 S HA 0.704 5.174 4.470 -0.000 0.000 0.274 186 S C -1.202 173.369 174.600 -0.048 0.000 1.149 186 S CA 0.232 58.406 58.200 -0.044 0.000 0.866 186 S CB 2.265 65.435 63.200 -0.049 0.000 1.111 186 S HN 1.681 nan 8.310 nan 0.000 0.457 187 V N 3.219 123.089 119.914 -0.073 0.000 2.808 187 V HA 0.588 4.708 4.120 -0.000 0.000 0.308 187 V C -1.828 174.174 176.094 -0.154 0.000 1.099 187 V CA -0.604 61.645 62.300 -0.086 0.000 0.920 187 V CB 2.149 33.942 31.823 -0.051 0.000 1.014 187 V HN 0.968 nan 8.190 nan 0.000 0.425 188 D N 5.705 126.008 120.400 -0.162 0.000 2.193 188 D HA 0.563 5.203 4.640 -0.000 0.000 0.244 188 D C -0.485 175.635 176.300 -0.300 0.000 1.064 188 D CA 0.245 54.120 54.000 -0.209 0.000 0.845 188 D CB 1.971 42.679 40.800 -0.153 0.000 1.148 188 D HN 0.488 nan 8.370 nan 0.000 0.464 189 I N 3.482 123.815 120.570 -0.395 0.000 2.420 189 I HA 0.225 4.395 4.170 -0.000 0.000 0.282 189 I C -2.417 173.476 176.117 -0.373 0.000 1.019 189 I CA -2.087 58.864 61.300 -0.580 0.000 1.130 189 I CB 2.058 39.488 38.000 -0.949 0.000 1.262 189 I HN -0.077 nan 8.210 nan 0.000 0.454 190 P HA 0.175 nan 4.420 nan 0.000 0.271 190 P C 0.391 177.650 177.300 -0.069 0.000 1.226 190 P CA 0.067 63.078 63.100 -0.148 0.000 0.765 190 P CB 0.923 32.500 31.700 -0.205 0.000 0.835 191 L N 3.490 124.681 121.223 -0.054 0.000 2.189 191 L HA 0.251 4.591 4.340 -0.000 0.000 0.199 191 L C 0.502 177.549 176.870 0.295 0.000 1.074 191 L CA 0.893 55.749 54.840 0.027 0.000 0.783 191 L CB -0.257 41.706 42.059 -0.161 0.000 0.955 191 L HN 0.389 nan 8.230 nan 0.000 0.460 192 F N -4.354 115.787 119.950 0.318 0.000 2.770 192 F HA 0.375 4.902 4.527 0.000 0.000 0.313 192 F C -0.265 175.567 175.800 0.054 0.000 1.154 192 F CA -1.330 56.856 58.000 0.311 0.000 0.923 192 F CB 0.390 39.585 39.000 0.324 0.000 1.301 192 F HN -0.190 nan 8.300 nan 0.000 0.449 193 H N 2.446 121.429 119.070 -0.145 0.000 2.897 193 H HA 0.178 4.734 4.556 -0.000 0.000 0.347 193 H C 1.344 176.600 175.328 -0.121 0.000 1.068 193 H CA 0.952 56.609 56.048 -0.653 0.000 1.426 193 H CB 1.361 30.773 29.762 -0.582 0.000 1.410 193 H HN 0.907 nan 8.280 nan 0.000 0.597 194 R N 1.566 121.732 120.500 -0.558 0.000 2.185 194 R HA -0.141 4.199 4.340 -0.000 0.000 0.247 194 R C 1.437 177.762 176.300 0.042 0.000 1.159 194 R CA 2.044 58.028 56.100 -0.194 0.000 0.988 194 R CB -0.581 29.540 30.300 -0.298 0.000 0.871 194 R HN 0.575 nan 8.270 nan 0.000 0.458 195 T N -2.903 111.773 114.554 0.203 0.000 3.107 195 T HA 0.170 4.520 4.350 -0.000 0.000 0.249 195 T C 1.236 175.914 174.700 -0.037 0.000 1.096 195 T CA 0.118 62.289 62.100 0.118 0.000 1.012 195 T CB 0.280 69.225 68.868 0.128 0.000 0.977 195 T HN 0.425 nan 8.240 nan 0.000 0.527 196 E N 0.054 120.188 120.200 -0.111 0.000 2.112 196 E HA 0.089 4.439 4.350 -0.000 0.000 0.190 196 E C -0.585 175.407 176.600 -1.013 0.000 0.979 196 E CA 0.706 56.749 56.400 -0.594 0.000 0.814 196 E CB 0.122 29.380 29.700 -0.736 0.000 0.762 196 E HN 0.608 nan 8.360 nan 0.000 0.460 197 Y N -1.098 119.103 120.300 -0.166 0.000 2.562 197 Y HA 0.239 4.789 4.550 -0.000 0.000 0.345 197 Y C 0.230 176.107 175.900 -0.039 0.000 1.045 197 Y CA -1.030 56.937 58.100 -0.222 0.000 1.028 197 Y CB 1.275 39.390 38.460 -0.575 0.000 1.297 197 Y HN -0.218 nan 8.280 nan 0.000 0.463 198 N N 0.397 119.173 118.700 0.126 0.000 2.409 198 N HA 0.111 4.851 4.740 -0.000 0.000 0.174 198 N C -0.275 175.299 175.510 0.106 0.000 1.037 198 N CA 0.505 53.615 53.050 0.100 0.000 0.898 198 N CB 0.639 39.158 38.487 0.055 0.000 1.010 198 N HN 0.430 nan 8.380 nan 0.000 0.445 199 M N 0.457 120.110 119.600 0.089 0.000 2.484 199 M HA 0.691 5.171 4.480 -0.000 0.000 0.289 199 M C -2.034 174.271 176.300 0.009 0.000 1.206 199 M CA -0.701 54.632 55.300 0.054 0.000 0.892 199 M CB 2.070 34.682 32.600 0.019 0.000 1.712 199 M HN -0.047 nan 8.290 nan 0.000 0.462 200 A N 3.455 126.291 122.820 0.027 0.000 2.556 200 A HA 0.810 5.130 4.320 -0.000 0.000 0.294 200 A C -1.802 175.776 177.584 -0.010 0.000 1.091 200 A CA -0.699 51.329 52.037 -0.014 0.000 0.704 200 A CB 1.923 21.007 19.000 0.140 0.000 1.300 200 A HN 0.756 nan 8.150 nan 0.000 0.406 201 K N 0.997 121.387 120.400 -0.018 0.000 2.397 201 K HA 0.783 5.103 4.320 -0.000 0.000 0.253 201 K C -1.336 175.272 176.600 0.014 0.000 0.932 201 K CA -0.381 55.906 56.287 -0.000 0.000 0.795 201 K CB 0.941 33.446 32.500 0.009 0.000 1.159 201 K HN 0.814 nan 8.250 nan 0.000 0.424 202 L N 1.707 122.942 121.223 0.020 0.000 2.359 202 L HA 0.683 5.023 4.340 -0.000 0.000 0.256 202 L C -1.135 175.749 176.870 0.023 0.000 1.026 202 L CA -1.338 53.532 54.840 0.050 0.000 0.828 202 L CB 1.632 43.758 42.059 0.112 0.000 1.406 202 L HN 0.397 nan 8.230 nan 0.000 0.413 203 L N 1.876 123.121 121.223 0.036 0.000 2.341 203 L HA 0.758 5.098 4.340 -0.000 0.000 0.278 203 L C -0.944 175.951 176.870 0.042 0.000 1.005 203 L CA -0.900 53.948 54.840 0.013 0.000 0.818 203 L CB 2.286 44.352 42.059 0.012 0.000 1.259 203 L HN 0.365 nan 8.230 nan 0.000 0.418 204 V N 1.583 121.513 119.914 0.027 0.000 2.531 204 V HA 0.527 4.647 4.120 -0.000 0.000 0.301 204 V C -0.402 175.706 176.094 0.024 0.000 1.034 204 V CA -0.366 61.958 62.300 0.039 0.000 0.865 204 V CB 2.194 34.038 31.823 0.035 0.000 0.995 204 V HN 0.771 nan 8.190 nan 0.000 0.424 205 T N 3.650 118.226 114.554 0.037 0.000 2.890 205 T HA 0.385 4.735 4.350 -0.000 0.000 0.295 205 T C -0.591 174.129 174.700 0.033 0.000 0.993 205 T CA -0.275 61.841 62.100 0.027 0.000 0.979 205 T CB 0.914 69.797 68.868 0.025 0.000 0.967 205 T HN 0.683 nan 8.240 nan 0.000 0.441 206 C N 3.371 122.684 119.300 0.022 0.000 2.351 206 C HA 0.789 5.249 4.460 -0.000 0.000 0.326 206 C C 0.124 175.123 174.990 0.016 0.000 1.272 206 C CA -0.750 58.281 59.018 0.022 0.000 1.650 206 C CB 0.576 28.324 27.740 0.013 0.000 2.257 206 C HN 0.931 nan 8.230 nan 0.000 0.505 207 Q N 1.922 121.732 119.800 0.017 0.000 2.345 207 Q HA 0.534 4.874 4.340 -0.000 0.000 0.275 207 Q C -0.420 175.587 176.000 0.010 0.000 1.063 207 Q CA -0.133 55.677 55.803 0.012 0.000 0.819 207 Q CB 1.952 30.697 28.738 0.011 0.000 1.356 207 Q HN 0.878 nan 8.270 nan 0.000 0.418 208 S N 1.042 116.746 115.700 0.007 0.000 2.592 208 S HA 0.140 4.610 4.470 -0.000 0.000 0.271 208 S C 1.445 176.047 174.600 0.004 0.000 1.326 208 S CA -0.139 58.065 58.200 0.006 0.000 1.024 208 S CB 1.043 64.246 63.200 0.004 0.000 0.921 208 S HN 0.903 nan 8.310 nan 0.000 0.527 209 V N -1.022 118.894 119.914 0.004 0.000 2.636 209 V HA -0.183 3.937 4.120 -0.000 0.000 0.258 209 V C 1.505 177.599 176.094 0.000 0.000 1.092 209 V CA 2.034 64.335 62.300 0.001 0.000 1.110 209 V CB -1.273 30.550 31.823 0.001 0.000 0.685 209 V HN 1.008 nan 8.190 nan 0.000 0.481 210 D N -0.324 120.077 120.400 0.001 0.000 2.398 210 D HA 0.192 4.832 4.640 -0.000 0.000 0.210 210 D C 1.605 177.905 176.300 0.001 0.000 1.094 210 D CA 0.589 54.589 54.000 0.000 0.000 0.839 210 D CB 0.404 41.204 40.800 0.000 0.000 0.963 210 D HN 0.848 nan 8.370 nan 0.000 0.506 211 G N 2.709 111.510 108.800 0.002 0.000 2.187 211 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.261 211 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.261 211 G C 1.171 176.073 174.900 0.002 0.000 1.000 211 G CA 0.821 45.923 45.100 0.002 0.000 0.718 211 G HN 0.599 nan 8.290 nan 0.000 0.519 212 R N -0.574 119.927 120.500 0.002 0.000 2.127 212 R HA 0.226 4.566 4.340 -0.000 0.000 0.217 212 R C 0.835 177.136 176.300 0.003 0.000 1.074 212 R CA 0.852 56.954 56.100 0.002 0.000 0.991 212 R CB 0.147 30.448 30.300 0.002 0.000 0.895 212 R HN 0.306 nan 8.270 nan 0.000 0.450 213 K N 1.140 121.542 120.400 0.003 0.000 2.292 213 K HA 0.509 4.829 4.320 -0.000 0.000 0.257 213 K C -1.326 175.276 176.600 0.004 0.000 0.940 213 K CA -0.601 55.687 56.287 0.003 0.000 0.811 213 K CB 2.252 34.753 32.500 0.002 0.000 1.120 213 K HN 0.099 nan 8.250 nan 0.000 0.428 214 I N 1.567 122.139 120.570 0.004 0.000 2.787 214 I HA 0.327 4.497 4.170 -0.000 0.000 0.294 214 I C -2.091 174.029 176.117 0.004 0.000 1.365 214 I CA -0.512 60.791 61.300 0.005 0.000 1.029 214 I CB 1.791 39.795 38.000 0.006 0.000 1.313 214 I HN 0.562 nan 8.210 nan 0.000 0.431 215 K N 4.673 125.076 120.400 0.004 0.000 2.502 215 K HA 0.741 5.061 4.320 -0.000 0.000 0.257 215 K C -1.839 174.762 176.600 0.001 0.000 0.938 215 K CA -0.327 55.961 56.287 0.002 0.000 0.819 215 K CB 2.464 34.965 32.500 0.001 0.000 1.333 215 K HN 0.687 nan 8.250 nan 0.000 0.434 216 T N 0.991 115.543 114.554 -0.003 0.000 2.909 216 T HA 0.803 5.153 4.350 -0.000 0.000 0.299 216 T C -1.538 173.146 174.700 -0.026 0.000 1.073 216 T CA -0.763 61.331 62.100 -0.009 0.000 0.999 216 T CB 1.707 70.570 68.868 -0.008 0.000 1.098 216 T HN 0.727 nan 8.240 nan 0.000 0.477 217 A N 1.696 124.490 122.820 -0.042 0.000 2.604 217 A HA 0.765 5.085 4.320 -0.000 0.000 0.295 217 A C -1.351 176.148 177.584 -0.143 0.000 1.067 217 A CA -0.853 51.132 52.037 -0.088 0.000 0.683 217 A CB 1.615 20.584 19.000 -0.053 0.000 1.281 217 A HN 0.824 nan 8.150 nan 0.000 0.407 218 E N 0.614 120.622 120.200 -0.319 0.000 2.179 218 E HA 0.672 5.022 4.350 -0.000 0.000 0.275 218 E C -1.596 174.715 176.600 -0.482 0.000 0.945 218 E CA -0.499 55.646 56.400 -0.424 0.000 0.792 218 E CB 0.991 30.314 29.700 -0.628 0.000 1.125 218 E HN 0.461 nan 8.360 nan 0.000 0.397 219 I N 3.618 124.065 120.570 -0.206 0.000 2.534 219 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 219 I C -0.933 175.155 176.117 -0.047 0.000 1.077 219 I CA -0.775 60.474 61.300 -0.085 0.000 1.051 219 I CB 1.913 39.924 38.000 0.019 0.000 1.234 219 I HN 0.385 nan 8.210 nan 0.000 0.425 220 N N 6.580 125.298 118.700 0.031 0.000 2.421 220 N HA 0.705 5.445 4.740 -0.000 0.000 0.285 220 N C -0.897 174.538 175.510 -0.124 0.000 1.027 220 N CA -0.465 52.587 53.050 0.003 0.000 0.918 220 N CB 1.617 40.159 38.487 0.092 0.000 1.152 220 N HN 0.618 nan 8.380 nan 0.000 0.485 221 I N -1.254 119.215 120.570 -0.168 0.000 2.608 221 I HA 0.627 4.797 4.170 -0.000 0.000 0.295 221 I C -1.260 174.809 176.117 -0.078 0.000 1.049 221 I CA -1.229 59.930 61.300 -0.236 0.000 1.063 221 I CB 2.012 39.713 38.000 -0.498 0.000 1.248 221 I HN 0.161 nan 8.210 nan 0.000 0.424 222 L N 6.385 127.574 121.223 -0.057 0.000 2.333 222 L HA 0.555 4.895 4.340 -0.000 0.000 0.280 222 L C -0.840 176.041 176.870 0.019 0.000 1.004 222 L CA -0.462 54.378 54.840 0.000 0.000 0.820 222 L CB 1.798 43.855 42.059 -0.004 0.000 1.247 222 L HN 0.526 nan 8.230 nan 0.000 0.416 223 V N 4.613 124.565 119.914 0.063 0.000 2.389 223 V HA 0.207 4.327 4.120 -0.000 0.000 0.264 223 V C -0.117 176.001 176.094 0.040 0.000 1.049 223 V CA -0.400 61.941 62.300 0.068 0.000 0.932 223 V CB 0.737 32.643 31.823 0.138 0.000 1.011 223 V HN 0.737 nan 8.190 nan 0.000 0.475 224 D N 3.908 124.322 120.400 0.022 0.000 2.468 224 D HA 0.081 4.721 4.640 -0.000 0.000 0.218 224 D C 1.211 177.517 176.300 0.010 0.000 1.155 224 D CA 0.085 54.094 54.000 0.014 0.000 0.924 224 D CB 1.516 42.322 40.800 0.009 0.000 1.029 224 D HN 0.528 nan 8.370 nan 0.000 0.515 225 T N 1.983 116.544 114.554 0.011 0.000 2.867 225 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 225 T C 1.876 176.576 174.700 -0.000 0.000 1.057 225 T CA 1.115 63.218 62.100 0.004 0.000 1.136 225 T CB 0.164 69.037 68.868 0.008 0.000 0.874 225 T HN 0.244 nan 8.240 nan 0.000 0.466 226 V N 1.847 121.762 119.914 0.002 0.000 2.407 226 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 226 V C 1.847 177.941 176.094 0.000 0.000 1.055 226 V CA 1.923 64.223 62.300 0.001 0.000 1.049 226 V CB -0.541 31.283 31.823 0.002 0.000 0.662 226 V HN 0.598 nan 8.190 nan 0.000 0.455 227 N N -0.905 117.795 118.700 0.001 0.000 2.230 227 N HA 0.090 4.830 4.740 -0.000 0.000 0.202 227 N C 0.221 175.730 175.510 -0.002 0.000 1.119 227 N CA 0.309 53.359 53.050 0.000 0.000 0.851 227 N CB 0.516 39.004 38.487 0.002 0.000 0.990 227 N HN 0.255 nan 8.380 nan 0.000 0.497 228 S N 1.110 116.806 115.700 -0.006 0.000 3.631 228 S HA -0.166 4.304 4.470 -0.000 0.000 0.366 228 S C -0.394 174.201 174.600 -0.008 0.000 0.993 228 S CA 0.991 59.184 58.200 -0.012 0.000 1.167 228 S CB -1.081 62.110 63.200 -0.015 0.000 0.909 228 S HN 0.493 nan 8.310 nan 0.000 0.478 229 E N -1.017 119.183 120.200 -0.001 0.000 2.445 229 E HA 0.738 5.088 4.350 -0.000 0.000 0.273 229 E C -0.909 175.699 176.600 0.012 0.000 0.961 229 E CA -0.968 55.436 56.400 0.007 0.000 0.807 229 E CB 2.195 31.901 29.700 0.011 0.000 1.362 229 E HN 0.123 nan 8.360 nan 0.000 0.453 230 V N 2.259 122.188 119.914 0.025 0.000 2.524 230 V HA 0.428 4.548 4.120 -0.000 0.000 0.297 230 V C -1.204 174.901 176.094 0.018 0.000 1.035 230 V CA -0.445 61.868 62.300 0.020 0.000 0.867 230 V CB 0.986 32.829 31.823 0.034 0.000 1.004 230 V HN 0.534 nan 8.190 nan 0.000 0.426 231 I N 6.556 127.121 120.570 -0.009 0.000 2.472 231 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 231 I C 0.428 176.506 176.117 -0.064 0.000 1.016 231 I CA 0.174 61.467 61.300 -0.012 0.000 1.348 231 I CB 1.866 39.862 38.000 -0.007 0.000 1.417 231 I HN 0.821 nan 8.210 nan 0.000 0.521 232 S N 3.088 118.763 115.700 -0.042 0.000 2.599 232 S HA 0.633 5.103 4.470 -0.000 0.000 0.287 232 S C -0.649 173.948 174.600 -0.005 0.000 1.105 232 S CA -0.766 57.374 58.200 -0.099 0.000 0.899 232 S CB 2.014 65.137 63.200 -0.128 0.000 1.100 232 S HN 0.520 nan 8.310 nan 0.000 0.482 233 S N 0.648 116.356 115.700 0.014 0.000 2.652 233 S HA 0.335 4.805 4.470 -0.000 0.000 0.252 233 S C -1.040 173.683 174.600 0.205 0.000 1.219 233 S CA -0.476 57.786 58.200 0.103 0.000 1.151 233 S CB 0.386 63.639 63.200 0.088 0.000 1.080 233 S HN 0.776 nan 8.310 nan 0.000 0.481 234 E N 4.037 124.338 120.200 0.169 0.000 2.227 234 E HA 0.557 4.907 4.350 -0.000 0.000 0.282 234 E C -0.963 175.750 176.600 0.189 0.000 1.015 234 E CA -0.470 56.002 56.400 0.120 0.000 0.823 234 E CB 0.622 30.377 29.700 0.092 0.000 1.081 234 E HN 0.693 nan 8.360 nan 0.000 0.396 235 Y N 1.289 121.605 120.300 0.027 0.000 2.840 235 Y HA 0.612 5.162 4.550 -0.000 0.000 0.324 235 Y C -0.026 175.887 175.900 0.021 0.000 1.378 235 Y CA -0.879 57.233 58.100 0.020 0.000 1.077 235 Y CB 0.303 38.771 38.460 0.012 0.000 1.361 235 Y HN 0.512 nan 8.280 nan 0.000 0.459 236 A N -0.224 122.692 122.820 0.161 0.000 2.783 236 A HA -0.112 4.208 4.320 -0.000 0.000 0.292 236 A C -0.337 177.243 177.584 -0.007 0.000 1.495 236 A CA 0.702 52.779 52.037 0.067 0.000 0.787 236 A CB -2.712 16.309 19.000 0.034 0.000 1.017 236 A HN 0.977 nan 8.150 nan 0.000 0.516 237 V N 0.273 120.193 119.914 0.010 0.000 2.572 237 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 237 V C 0.682 176.781 176.094 0.008 0.000 1.039 237 V CA 1.060 63.360 62.300 -0.000 0.000 1.055 237 V CB 1.050 32.881 31.823 0.014 0.000 0.969 237 V HN 0.581 nan 8.190 nan 0.000 0.482 238 M N 6.040 125.641 119.600 0.001 0.000 2.386 238 M HA 0.595 5.075 4.480 -0.000 0.000 0.293 238 M C -0.643 175.660 176.300 0.004 0.000 1.120 238 M CA -0.449 54.855 55.300 0.006 0.000 0.909 238 M CB 2.831 35.434 32.600 0.005 0.000 1.661 238 M HN 0.546 nan 8.290 nan 0.000 0.452 239 R N 1.004 121.507 120.500 0.006 0.000 2.837 239 R HA 0.765 5.105 4.340 -0.000 0.000 0.271 239 R C -0.328 175.975 176.300 0.006 0.000 0.993 239 R CA -0.791 55.312 56.100 0.005 0.000 0.931 239 R CB 2.480 32.784 30.300 0.006 0.000 1.206 239 R HN 0.496 nan 8.270 nan 0.000 0.474 240 V N -0.374 119.543 119.914 0.005 0.000 3.054 240 V HA 0.173 4.293 4.120 -0.000 0.000 0.227 240 V C 1.177 177.274 176.094 0.004 0.000 1.252 240 V CA 1.038 63.341 62.300 0.005 0.000 1.279 240 V CB 0.861 32.686 31.823 0.004 0.000 1.118 240 V HN 0.968 nan 8.190 nan 0.000 0.504 241 G N 2.306 111.108 108.800 0.004 0.000 3.496 241 G HA2 0.063 4.023 3.960 -0.000 0.000 0.273 241 G HA3 0.063 4.023 3.960 -0.000 0.000 0.273 241 G C 0.128 175.029 174.900 0.003 0.000 1.279 241 G CA -0.282 44.819 45.100 0.003 0.000 1.041 241 G HN 0.747 nan 8.290 nan 0.000 0.539 242 N N -0.468 118.234 118.700 0.003 0.000 2.431 242 N HA 0.150 4.890 4.740 -0.000 0.000 0.265 242 N C 0.716 176.227 175.510 0.003 0.000 1.184 242 N CA -0.281 52.770 53.050 0.003 0.000 0.943 242 N CB 1.401 39.891 38.487 0.004 0.000 1.080 242 N HN 0.192 nan 8.380 nan 0.000 0.477 243 E N 1.109 121.310 120.200 0.002 0.000 2.160 243 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 243 E C -0.085 176.517 176.600 0.003 0.000 0.991 243 E CA 1.012 57.413 56.400 0.002 0.000 0.810 243 E CB 0.221 29.922 29.700 0.001 0.000 0.742 243 E HN 0.648 nan 8.360 nan 0.000 0.466 244 T N -0.203 114.352 114.554 0.003 0.000 2.906 244 T HA 0.195 4.545 4.350 -0.000 0.000 0.295 244 T C -0.282 174.421 174.700 0.005 0.000 1.061 244 T CA -0.704 61.398 62.100 0.003 0.000 1.000 244 T CB 1.718 70.588 68.868 0.003 0.000 1.103 244 T HN -0.181 nan 8.240 nan 0.000 0.486 245 E N 0.873 121.076 120.200 0.005 0.000 2.438 245 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 245 E C 0.875 177.479 176.600 0.007 0.000 1.110 245 E CA 0.459 56.862 56.400 0.007 0.000 0.893 245 E CB 0.005 29.709 29.700 0.007 0.000 0.990 245 E HN 0.620 nan 8.360 nan 0.000 0.490 246 E N -0.581 119.623 120.200 0.006 0.000 2.536 246 E HA 0.009 4.359 4.350 -0.000 0.000 0.220 246 E C -0.149 176.454 176.600 0.005 0.000 0.876 246 E CA -0.127 56.277 56.400 0.006 0.000 1.190 246 E CB 0.509 30.212 29.700 0.005 0.000 1.191 246 E HN 0.039 nan 8.360 nan 0.000 0.557 247 D N 1.406 121.809 120.400 0.004 0.000 2.358 247 D HA -0.003 4.637 4.640 -0.000 0.000 0.258 247 D C 0.444 176.746 176.300 0.003 0.000 1.223 247 D CA 0.257 54.258 54.000 0.003 0.000 0.886 247 D CB 1.143 41.944 40.800 0.002 0.000 1.120 247 D HN -0.099 nan 8.370 nan 0.000 0.482 248 E N 3.634 123.835 120.200 0.002 0.000 2.208 248 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 248 E C 1.320 177.920 176.600 -0.000 0.000 0.988 248 E CA 0.596 56.997 56.400 0.002 0.000 0.828 248 E CB 0.037 29.737 29.700 -0.000 0.000 0.763 248 E HN 0.670 nan 8.360 nan 0.000 0.478 249 I N -2.090 118.479 120.570 -0.002 0.000 4.235 249 I HA -0.379 3.791 4.170 -0.000 0.000 0.088 249 I C 0.273 176.386 176.117 -0.006 0.000 0.530 249 I CA 1.006 62.305 61.300 -0.002 0.000 1.179 249 I CB -0.861 37.139 38.000 -0.000 0.000 1.046 249 I HN 0.219 nan 8.210 nan 0.000 0.176 250 A N 1.172 123.987 122.820 -0.008 0.000 2.555 250 A HA 0.723 5.043 4.320 -0.000 0.000 0.297 250 A C -1.002 176.570 177.584 -0.021 0.000 1.060 250 A CA -0.529 51.498 52.037 -0.016 0.000 0.710 250 A CB 1.261 20.252 19.000 -0.014 0.000 1.282 250 A HN 0.173 nan 8.150 nan 0.000 0.399 251 N N 0.833 119.513 118.700 -0.033 0.000 2.362 251 N HA 0.668 5.408 4.740 -0.000 0.000 0.298 251 N C -1.342 174.123 175.510 -0.075 0.000 1.048 251 N CA -0.192 52.835 53.050 -0.038 0.000 0.858 251 N CB 1.809 40.276 38.487 -0.033 0.000 1.218 251 N HN 0.511 nan 8.380 nan 0.000 0.488 252 I N 1.443 121.965 120.570 -0.079 0.000 2.406 252 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 252 I C 0.052 176.050 176.117 -0.199 0.000 0.999 252 I CA -0.557 60.637 61.300 -0.177 0.000 1.124 252 I CB 1.695 39.617 38.000 -0.130 0.000 1.289 252 I HN 0.447 nan 8.210 nan 0.000 0.441 253 A N 5.377 127.975 122.820 -0.371 0.000 2.479 253 A HA 0.950 5.270 4.320 -0.000 0.000 0.296 253 A C -1.422 175.817 177.584 -0.575 0.000 1.121 253 A CA -0.443 51.440 52.037 -0.257 0.000 0.743 253 A CB 1.110 20.035 19.000 -0.124 0.000 1.323 253 A HN 0.436 nan 8.150 nan 0.000 0.415 254 F N 0.244 120.166 119.950 -0.047 0.000 2.588 254 F HA 0.772 5.299 4.527 0.000 0.000 0.314 254 F C 0.651 176.417 175.800 -0.057 0.000 1.069 254 F CA 0.316 58.279 58.000 -0.061 0.000 0.931 254 F CB 2.703 41.672 39.000 -0.052 0.000 1.260 254 F HN 0.955 nan 8.300 nan 0.000 0.465 255 S N 0.624 116.387 115.700 0.105 0.000 2.656 255 S HA 0.650 5.120 4.470 -0.000 0.000 0.265 255 S C -1.815 172.785 174.600 0.001 0.000 1.132 255 S CA -1.038 57.184 58.200 0.038 0.000 0.819 255 S CB 0.862 64.062 63.200 0.001 0.000 1.119 255 S HN 0.496 nan 8.310 nan 0.000 0.476 256 I N 1.274 121.835 120.570 -0.016 0.000 2.339 256 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 256 I C -0.489 175.612 176.117 -0.026 0.000 0.994 256 I CA -0.520 60.758 61.300 -0.037 0.000 1.191 256 I CB 1.579 39.549 38.000 -0.050 0.000 1.343 256 I HN 0.520 nan 8.210 nan 0.000 0.458 257 K N 5.980 126.370 120.400 -0.017 0.000 2.426 257 K HA 0.372 4.692 4.320 -0.000 0.000 0.254 257 K C -0.334 176.284 176.600 0.031 0.000 0.936 257 K CA -0.701 55.581 56.287 -0.007 0.000 0.801 257 K CB 1.823 34.306 32.500 -0.028 0.000 1.139 257 K HN 0.530 nan 8.250 nan 0.000 0.424 258 E N 2.231 122.449 120.200 0.031 0.000 2.586 258 E HA -0.333 4.017 4.350 -0.000 0.000 0.259 258 E C -0.545 176.131 176.600 0.126 0.000 1.107 258 E CA 0.247 56.690 56.400 0.071 0.000 0.754 258 E CB -1.210 28.531 29.700 0.067 0.000 1.335 258 E HN 0.836 nan 8.360 nan 0.000 0.411 259 N N -2.633 116.077 118.700 0.017 0.000 2.878 259 N HA -0.203 4.537 4.740 -0.000 0.000 0.247 259 N C -1.052 174.270 175.510 -0.315 0.000 1.021 259 N CA 1.519 54.479 53.050 -0.151 0.000 0.873 259 N CB -1.132 37.252 38.487 -0.173 0.000 1.128 259 N HN 0.367 nan 8.380 nan 0.000 0.571 260 Y N 0.163 120.350 120.300 -0.189 0.000 2.335 260 Y HA 0.425 4.975 4.550 -0.000 0.000 0.338 260 Y C 0.594 176.364 175.900 -0.216 0.000 0.977 260 Y CA -0.655 57.335 58.100 -0.183 0.000 1.114 260 Y CB 1.407 39.807 38.460 -0.100 0.000 1.182 260 Y HN -0.228 nan 8.280 nan 0.000 0.463 261 V N 4.179 123.953 119.914 -0.232 0.000 2.557 261 V HA 0.066 4.186 4.120 -0.000 0.000 0.301 261 V C 0.142 176.099 176.094 -0.228 0.000 1.026 261 V CA 0.589 62.700 62.300 -0.315 0.000 1.137 261 V CB 0.005 31.379 31.823 -0.748 0.000 0.917 261 V HN 0.831 nan 8.190 nan 0.000 0.484 262 T N 4.112 118.604 114.554 -0.103 0.000 2.886 262 T HA 0.670 5.020 4.350 -0.000 0.000 0.292 262 T C -0.192 174.426 174.700 -0.137 0.000 1.012 262 T CA -0.281 61.752 62.100 -0.112 0.000 0.982 262 T CB 1.774 70.578 68.868 -0.107 0.000 1.018 262 T HN 0.910 nan 8.240 nan 0.000 0.451 263 A N 2.300 124.966 122.820 -0.255 0.000 2.274 263 A HA 0.665 4.985 4.320 -0.000 0.000 0.309 263 A C 0.176 177.490 177.584 -0.449 0.000 1.226 263 A CA -0.508 51.206 52.037 -0.540 0.000 0.853 263 A CB 0.268 18.991 19.000 -0.462 0.000 1.146 263 A HN 0.701 nan 8.150 nan 0.000 0.518 264 T N 3.683 117.955 114.554 -0.470 0.000 2.772 264 T HA 0.510 4.860 4.350 -0.000 0.000 0.288 264 T C -0.320 174.208 174.700 -0.286 0.000 0.994 264 T CA 0.178 62.095 62.100 -0.305 0.000 0.951 264 T CB 0.035 68.772 68.868 -0.219 0.000 0.933 264 T HN 0.457 nan 8.240 nan 0.000 0.447 265 I N 3.622 124.059 120.570 -0.222 0.000 2.378 265 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 265 I C 0.326 176.381 176.117 -0.104 0.000 0.992 265 I CA -0.513 60.690 61.300 -0.163 0.000 1.154 265 I CB 1.581 39.495 38.000 -0.143 0.000 1.315 265 I HN 0.615 nan 8.210 nan 0.000 0.448 266 S N 3.702 119.352 115.700 -0.082 0.000 2.570 266 S HA 0.841 5.311 4.470 -0.000 0.000 0.286 266 S C -0.681 173.896 174.600 -0.038 0.000 1.099 266 S CA -0.762 57.405 58.200 -0.055 0.000 0.913 266 S CB 2.210 65.377 63.200 -0.055 0.000 1.085 266 S HN 0.566 nan 8.310 nan 0.000 0.480 267 S N 0.167 115.852 115.700 -0.026 0.000 2.537 267 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 267 S C 0.456 175.049 174.600 -0.013 0.000 1.148 267 S CA -0.484 57.706 58.200 -0.017 0.000 0.868 267 S CB 1.376 64.569 63.200 -0.012 0.000 1.115 267 S HN 0.679 nan 8.310 nan 0.000 0.461 268 S N 1.605 117.299 115.700 -0.010 0.000 2.357 268 S HA 0.031 4.501 4.470 -0.000 0.000 0.221 268 S C 0.755 175.352 174.600 -0.005 0.000 1.031 268 S CA 0.969 59.165 58.200 -0.007 0.000 0.982 268 S CB -0.426 62.770 63.200 -0.006 0.000 0.853 268 S HN 0.871 nan 8.310 nan 0.000 0.458 269 T N 3.354 117.906 114.554 -0.004 0.000 2.933 269 T HA 0.166 4.516 4.350 -0.000 0.000 0.306 269 T C 0.049 174.748 174.700 -0.001 0.000 1.045 269 T CA 0.050 62.149 62.100 -0.002 0.000 1.143 269 T CB 0.417 69.284 68.868 -0.001 0.000 1.003 269 T HN -0.035 nan 8.240 nan 0.000 0.540 270 V N 2.692 122.606 119.914 -0.000 0.000 2.686 270 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 270 V C 1.358 177.453 176.094 0.002 0.000 1.057 270 V CA 0.207 62.508 62.300 0.000 0.000 1.012 270 V CB 0.931 32.754 31.823 -0.000 0.000 1.006 270 V HN 1.226 nan 8.190 nan 0.000 0.477 271 G N 3.798 112.601 108.800 0.004 0.000 2.160 271 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 271 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 271 G C -0.003 174.902 174.900 0.008 0.000 1.022 271 G CA -0.246 44.857 45.100 0.006 0.000 0.741 271 G HN 0.394 nan 8.290 nan 0.000 0.508 272 M N 0.005 119.611 119.600 0.010 0.000 2.211 272 M HA 0.396 4.876 4.480 -0.000 0.000 0.356 272 M C 1.021 177.335 176.300 0.024 0.000 1.216 272 M CA 0.122 55.430 55.300 0.013 0.000 1.134 272 M CB 0.879 33.485 32.600 0.009 0.000 1.564 272 M HN 0.269 nan 8.290 nan 0.000 0.463 273 R N 1.179 121.696 120.500 0.027 0.000 2.668 273 R HA 0.824 5.164 4.340 -0.000 0.000 0.279 273 R C -0.898 175.436 176.300 0.057 0.000 0.976 273 R CA -0.608 55.518 56.100 0.043 0.000 0.978 273 R CB 1.803 32.120 30.300 0.029 0.000 1.133 273 R HN 0.785 nan 8.270 nan 0.000 0.484 274 A N 1.245 124.125 122.820 0.099 0.000 2.414 274 A HA 0.615 4.935 4.320 -0.000 0.000 0.286 274 A C -1.096 176.605 177.584 0.196 0.000 1.073 274 A CA -0.594 51.513 52.037 0.117 0.000 0.727 274 A CB 1.568 20.625 19.000 0.095 0.000 1.215 274 A HN 0.725 nan 8.150 nan 0.000 0.430 275 A N 2.007 124.914 122.820 0.145 0.000 2.289 275 A HA 0.665 4.985 4.320 -0.000 0.000 0.298 275 A C -0.404 177.302 177.584 0.204 0.000 1.208 275 A CA -0.295 51.846 52.037 0.173 0.000 0.845 275 A CB 0.414 19.468 19.000 0.089 0.000 1.125 275 A HN 1.259 nan 8.150 nan 0.000 0.517 276 V N 3.243 123.358 119.914 0.336 0.000 2.531 276 V HA 0.578 4.698 4.120 -0.000 0.000 0.301 276 V C -0.097 176.156 176.094 0.266 0.000 1.034 276 V CA -0.629 61.821 62.300 0.251 0.000 0.865 276 V CB 1.684 33.588 31.823 0.135 0.000 0.995 276 V HN 0.934 nan 8.190 nan 0.000 0.424 277 K N 3.565 124.064 120.400 0.165 0.000 2.535 277 K HA 0.661 4.981 4.320 -0.000 0.000 0.250 277 K C -1.805 174.858 176.600 0.105 0.000 0.948 277 K CA -0.545 55.825 56.287 0.139 0.000 0.796 277 K CB 2.484 35.043 32.500 0.098 0.000 1.216 277 K HN 0.447 nan 8.250 nan 0.000 0.432 278 V N 6.984 126.960 119.914 0.104 0.000 2.368 278 V HA 0.175 4.295 4.120 -0.000 0.000 0.266 278 V C 1.088 177.195 176.094 0.021 0.000 1.045 278 V CA -0.363 61.979 62.300 0.069 0.000 0.899 278 V CB 0.681 32.553 31.823 0.082 0.000 1.006 278 V HN 0.776 nan 8.190 nan 0.000 0.470 279 I N 1.927 122.501 120.570 0.007 0.000 3.883 279 I HA 0.736 4.906 4.170 -0.000 0.000 0.326 279 I C 0.606 176.703 176.117 -0.032 0.000 1.283 279 I CA 0.141 61.438 61.300 -0.006 0.000 1.161 279 I CB 0.327 38.332 38.000 0.007 0.000 1.012 279 I HN 0.527 nan 8.210 nan 0.000 0.421 280 A N 1.011 123.793 122.820 -0.064 0.000 2.599 280 A HA 0.723 5.043 4.320 -0.000 0.000 0.294 280 A C -0.364 177.117 177.584 -0.173 0.000 1.055 280 A CA 0.058 52.039 52.037 -0.094 0.000 0.683 280 A CB 1.068 20.039 19.000 -0.048 0.000 1.278 280 A HN 0.334 nan 8.150 nan 0.000 0.412 281 T N -1.283 113.135 114.554 -0.227 0.000 2.843 281 T HA 0.761 5.111 4.350 -0.000 0.000 0.302 281 T C -0.942 173.659 174.700 -0.165 0.000 1.232 281 T CA -0.548 61.349 62.100 -0.338 0.000 1.009 281 T CB 1.859 70.190 68.868 -0.896 0.000 1.254 281 T HN 1.150 nan 8.240 nan 0.000 0.504 282 Q N 0.432 120.183 119.800 -0.081 0.000 2.271 282 Q HA 0.545 4.885 4.340 -0.000 0.000 0.268 282 Q C -1.760 174.285 176.000 0.076 0.000 1.021 282 Q CA -0.702 55.105 55.803 0.007 0.000 0.802 282 Q CB 1.891 30.629 28.738 -0.001 0.000 1.282 282 Q HN 0.760 nan 8.270 nan 0.000 0.431 283 K N 5.022 125.474 120.400 0.087 0.000 2.376 283 K HA 0.439 4.759 4.320 -0.000 0.000 0.257 283 K C -0.971 175.644 176.600 0.025 0.000 0.939 283 K CA -0.635 55.692 56.287 0.067 0.000 0.809 283 K CB 1.048 33.586 32.500 0.064 0.000 1.121 283 K HN 0.679 nan 8.250 nan 0.000 0.425 284 I N 4.337 124.915 120.570 0.013 0.000 2.505 284 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 284 I C 1.012 177.124 176.117 -0.007 0.000 1.104 284 I CA 0.130 61.432 61.300 0.003 0.000 1.387 284 I CB 0.851 38.853 38.000 0.003 0.000 1.404 284 I HN 0.815 nan 8.210 nan 0.000 0.528 285 G N 5.798 114.593 108.800 -0.009 0.000 2.882 285 G HA2 0.505 4.465 3.960 -0.000 0.000 0.164 285 G HA3 0.505 4.465 3.960 -0.000 0.000 0.164 285 G C -0.412 174.478 174.900 -0.018 0.000 1.429 285 G CA -0.283 44.806 45.100 -0.018 0.000 1.059 285 G HN 0.312 nan 8.290 nan 0.000 0.581 286 V N 1.008 120.909 119.914 -0.022 0.000 2.435 286 V HA 0.602 4.722 4.120 -0.000 0.000 0.290 286 V C 0.734 176.816 176.094 -0.020 0.000 1.030 286 V CA -0.789 61.499 62.300 -0.021 0.000 0.881 286 V CB 0.956 32.764 31.823 -0.025 0.000 0.983 286 V HN 0.932 nan 8.190 nan 0.000 0.445 287 A N 4.929 127.740 122.820 -0.015 0.000 2.546 287 A HA 0.419 4.739 4.320 -0.000 0.000 0.243 287 A C 0.362 177.936 177.584 -0.016 0.000 1.063 287 A CA 0.488 52.517 52.037 -0.013 0.000 0.757 287 A CB -0.306 18.688 19.000 -0.009 0.000 0.991 287 A HN 1.042 nan 8.150 nan 0.000 0.503 288 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 288 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 288 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 288 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 288 Q HN 0.000 nan 8.270 nan 0.000 0.481