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_I 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 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.428 32.600 -0.287 0.000 1.302 2 F N 2.851 122.792 119.950 -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 -0.568 57.425 58.000 -0.013 0.000 1.071 2 F CB 0.576 39.578 39.000 0.005 0.000 1.188 2 F HN 0.358 nan 8.300 nan 0.000 0.464 3 I N 7.547 127.707 120.570 -0.683 0.000 2.307 3 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 3 I C -0.004 175.575 176.117 -0.897 0.000 1.054 3 I CA -0.687 60.261 61.300 -0.587 0.000 1.218 3 I CB 0.936 38.752 38.000 -0.306 0.000 1.398 3 I HN 0.630 nan 8.210 nan 0.000 0.475 4 Q N 5.824 125.086 119.800 -0.897 0.000 2.540 4 Q HA 0.212 4.552 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 -0.124 55.330 55.803 -0.582 0.000 0.956 4 Q CB 1.087 29.763 28.738 -0.103 0.000 1.303 4 Q HN 0.510 nan 8.270 nan 0.000 0.509 5 E N 1.366 121.485 120.200 -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 -2.253 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 -0.484 176.802 177.300 -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 1.684 122.071 120.400 -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 0.622 56.892 56.287 -0.029 0.000 1.012 7 K CB 0.077 32.562 32.500 -0.025 0.000 0.903 7 K HN 0.269 nan 8.250 nan 0.000 0.485 8 K N 4.698 125.071 120.400 -0.046 0.000 2.324 8 K HA 0.436 4.756 4.320 -0.000 0.000 0.253 8 K C -0.783 175.783 176.600 -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 3.182 124.379 121.223 -0.042 0.000 2.341 9 L HA 0.533 4.873 4.340 -0.000 0.000 0.267 9 L C -0.181 176.670 176.870 -0.032 0.000 1.009 9 L CA -1.192 53.623 54.840 -0.041 0.000 0.819 9 L CB 1.774 43.816 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 -0.028 4.142 4.170 -0.000 0.000 0.285 10 I C 0.209 176.321 176.117 -0.009 0.000 1.106 10 I CA 0.065 61.354 61.300 -0.019 0.000 1.402 10 I CB 0.515 38.506 38.000 -0.015 0.000 1.399 10 I HN 0.538 nan 8.210 nan 0.000 0.535 11 D N 5.747 126.145 120.400 -0.004 0.000 2.545 11 D HA -0.031 4.609 4.640 -0.000 0.000 0.227 11 D C 1.552 177.855 176.300 0.004 0.000 1.150 11 D CA -0.106 53.894 54.000 0.000 0.000 1.046 11 D CB 0.447 41.248 40.800 0.003 0.000 1.098 11 D HN 0.654 nan 8.370 nan 0.000 0.502 12 T N -0.847 113.708 114.554 0.003 0.000 3.025 12 T HA -0.069 4.281 4.350 -0.000 0.000 0.270 12 T C 1.943 176.647 174.700 0.006 0.000 1.126 12 T CA 0.612 62.715 62.100 0.005 0.000 1.105 12 T CB -0.215 68.656 68.868 0.004 0.000 0.884 12 T HN 0.263 nan 8.240 nan 0.000 0.522 13 G N 0.412 109.215 108.800 0.005 0.000 2.653 13 G HA2 0.034 3.994 3.960 -0.000 0.000 0.212 13 G HA3 0.034 3.994 3.960 -0.000 0.000 0.212 13 G C 0.812 175.716 174.900 0.007 0.000 1.138 13 G CA 0.271 45.374 45.100 0.005 0.000 0.782 13 G HN 0.617 nan 8.290 nan 0.000 0.535 14 E N -1.571 118.634 120.200 0.008 0.000 3.834 14 E HA 0.574 4.924 4.350 -0.000 0.000 0.318 14 E C 1.197 177.803 176.600 0.011 0.000 0.680 14 E CA -0.549 55.858 56.400 0.011 0.000 1.860 14 E CB 0.825 30.533 29.700 0.013 0.000 2.061 14 E HN 0.001 nan 8.360 nan 0.000 0.447 15 I N -0.846 119.733 120.570 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 1.380 62.689 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 1.446 110.253 108.800 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 0.677 45.783 45.100 0.009 0.000 0.834 16 G HN 0.835 nan 8.290 nan 0.000 0.524 17 N N -1.834 116.872 118.700 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 0.435 4.755 4.320 -0.000 0.000 0.280 18 A C -0.857 176.738 177.584 0.018 0.000 1.065 18 A CA -0.474 51.572 52.037 0.016 0.000 0.781 18 A CB 1.426 20.439 19.000 0.020 0.000 1.289 18 A HN 0.084 nan 8.150 nan 0.000 0.415 19 S N 2.308 118.017 115.700 0.015 0.000 2.509 19 S HA 0.287 4.757 4.470 -0.000 0.000 0.287 19 S C 1.668 176.281 174.600 0.022 0.000 1.248 19 S CA 0.872 59.081 58.200 0.015 0.000 1.089 19 S CB 0.048 63.254 63.200 0.009 0.000 0.900 19 S HN 0.996 nan 8.310 nan 0.000 0.496 20 T N 4.765 119.334 114.554 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 2.140 64.259 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 2.182 111.004 108.800 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 0.257 120.690 120.400 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 0.780 54.829 54.000 0.081 0.000 0.829 22 D CB -0.120 40.707 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 61.982 61.300 0.070 0.000 1.397 23 I CB -0.367 37.659 38.000 0.045 0.000 1.072 23 I HN -0.032 nan 8.210 nan 0.000 0.417 24 L N -1.351 119.926 121.223 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 1.300 56.191 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 1.471 121.427 119.950 0.009 0.000 2.113 25 F HA -0.204 4.323 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 1.702 59.708 58.000 0.010 0.000 1.248 25 F CB -0.125 38.879 39.000 0.008 0.000 0.999 25 F HN 0.072 nan 8.300 nan 0.000 0.475 26 D N 0.021 120.484 120.400 0.106 0.000 2.144 26 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 26 D C 2.441 178.704 176.300 -0.063 0.000 0.978 26 D CA 1.357 55.357 54.000 0.000 0.000 0.833 26 D CB -1.013 39.838 40.800 0.084 0.000 0.961 26 D HN 0.441 nan 8.370 nan 0.000 0.470 27 G N 0.474 109.258 108.800 -0.027 0.000 2.434 27 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 27 G HA3 -0.155 3.805 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 0.999 46.080 45.100 -0.032 0.000 0.788 27 G HN 0.383 nan 8.290 nan 0.000 0.539 28 G N 1.100 109.858 108.800 -0.069 0.000 2.513 28 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 28 G HA3 -0.319 3.641 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 1.424 46.480 45.100 -0.075 0.000 0.767 28 G HN 0.465 nan 8.290 nan 0.000 0.571 29 N N 0.398 118.960 118.700 -0.230 0.000 2.104 29 N HA -0.050 4.690 4.740 -0.000 0.000 0.190 29 N C 2.163 177.599 175.510 -0.122 0.000 1.024 29 N CA 1.248 54.163 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 0.268 120.603 120.400 -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 0.858 57.096 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 1.640 122.155 120.570 -0.091 0.000 2.163 31 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 31 I C 1.800 177.883 176.117 -0.056 0.000 1.085 31 I CA 1.481 62.705 61.300 -0.126 0.000 1.347 31 I CB -0.452 37.543 38.000 -0.009 0.000 1.044 31 I HN 0.286 nan 8.210 nan 0.000 0.408 32 N N -0.131 118.586 118.700 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 1.345 54.444 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 1.453 59.683 58.200 0.050 0.000 1.018 33 S CB -0.246 62.961 63.200 0.013 0.000 0.876 33 S HN 0.201 nan 8.310 nan 0.000 0.448 34 D N 0.410 120.787 120.400 -0.038 0.000 2.097 34 D HA -0.039 4.601 4.640 -0.000 0.000 0.195 34 D C 1.618 177.917 176.300 -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 1.218 121.218 119.950 0.083 0.000 2.216 35 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 35 F C 2.113 177.996 175.800 0.139 0.000 1.085 35 F CA 0.688 58.773 58.000 0.141 0.000 1.326 35 F CB -0.875 38.166 39.000 0.068 0.000 1.027 35 F HN 0.024 nan 8.300 nan 0.000 0.497 36 N N -0.306 118.516 118.700 0.204 0.000 2.244 36 N HA -0.123 4.617 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 0.727 53.776 53.050 -0.002 0.000 0.866 36 N CB -0.180 38.270 38.487 -0.061 0.000 0.980 36 N HN 0.232 nan 8.380 nan 0.000 0.430 37 A N 1.393 124.346 122.820 0.222 0.000 1.877 37 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 37 A C 2.097 179.761 177.584 0.133 0.000 1.186 37 A CA 1.031 53.234 52.037 0.277 0.000 0.620 37 A CB -0.585 18.518 19.000 0.173 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 2.416 178.581 176.117 0.079 0.000 1.074 38 I CA 1.530 62.898 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 1.229 121.573 120.300 0.073 0.000 2.207 39 Y HA -0.259 4.291 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 1.915 60.029 58.100 0.025 0.000 1.182 39 Y CB -0.755 37.689 38.460 -0.027 0.000 0.979 39 Y HN 0.264 nan 8.280 nan 0.000 0.521 40 N N -1.039 117.646 118.700 -0.024 0.000 2.494 40 N HA 0.001 4.741 4.740 -0.000 0.000 0.182 40 N C 1.640 177.100 175.510 -0.083 0.000 1.076 40 N CA 0.635 53.619 53.050 -0.110 0.000 0.908 40 N CB -0.037 38.277 38.487 -0.288 0.000 0.967 40 N HN 0.305 nan 8.380 nan 0.000 0.449 41 A N -0.531 122.162 122.820 -0.211 0.000 2.030 41 A HA 0.153 4.473 4.320 -0.000 0.000 0.215 41 A C 0.616 177.870 177.584 -0.550 0.000 1.164 41 A CA 0.643 52.405 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 -0.892 119.043 119.950 -0.026 0.000 2.724 42 F HA 0.469 4.996 4.527 0.000 0.000 0.310 42 F C 0.960 176.739 175.800 -0.034 0.000 1.107 42 F CA -0.383 57.608 58.000 -0.017 0.000 1.218 42 F CB 0.456 39.434 39.000 -0.037 0.000 1.042 42 F HN 0.196 nan 8.300 nan 0.000 0.540 43 G N -1.027 107.747 108.800 -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 44.310 45.100 -0.308 0.000 0.859 43 G HN -0.187 nan 8.290 nan 0.000 0.479 44 D N -0.150 119.699 120.400 -0.918 0.000 2.382 44 D HA 0.076 4.716 4.640 -0.000 0.000 0.259 44 D C 1.322 177.475 176.300 -0.246 0.000 1.224 44 D CA 0.222 53.820 54.000 -0.671 0.000 0.894 44 D CB 1.346 41.886 40.800 -0.434 0.000 1.127 44 D HN 0.395 nan 8.370 nan 0.000 0.487 45 Q N 2.787 122.513 119.800 -0.123 0.000 2.311 45 Q HA -0.020 4.320 4.340 -0.000 0.000 0.203 45 Q C 1.649 177.638 176.000 -0.019 0.000 0.954 45 Q CA 0.479 56.252 55.803 -0.050 0.000 0.885 45 Q CB 0.353 29.131 28.738 0.066 0.000 0.963 45 Q HN 0.428 nan 8.270 nan 0.000 0.471 46 R N 0.669 121.163 120.500 -0.010 0.000 2.241 46 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 46 R C 1.628 177.923 176.300 -0.008 0.000 1.101 46 R CA 0.894 57.000 56.100 0.010 0.000 0.995 46 R CB 0.005 30.319 30.300 0.023 0.000 0.870 46 R HN 0.115 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 0.049 4.369 4.320 -0.000 0.000 0.196 47 K C 1.670 178.239 176.600 -0.051 0.000 1.038 47 K CA 0.448 56.710 56.287 -0.041 0.000 0.986 47 K CB 0.150 32.618 32.500 -0.054 0.000 0.782 47 K HN 0.058 nan 8.250 nan 0.000 0.485 48 M N 0.270 119.833 119.600 -0.060 0.000 2.267 48 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 48 M C 2.028 178.309 176.300 -0.032 0.000 1.063 48 M CA 1.086 56.345 55.300 -0.068 0.000 1.090 48 M CB -0.783 31.773 32.600 -0.075 0.000 1.392 48 M HN 0.102 nan 8.290 nan 0.000 0.422 49 A N -0.268 122.544 122.820 -0.013 0.000 2.239 49 A HA 0.183 4.503 4.320 -0.000 0.000 0.209 49 A C 0.827 178.406 177.584 -0.008 0.000 1.171 49 A CA 0.365 52.401 52.037 -0.002 0.000 0.768 49 A CB -0.171 18.834 19.000 0.008 0.000 0.790 49 A HN 0.211 nan 8.150 nan 0.000 0.478 50 V N -0.700 119.202 119.914 -0.020 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 -0.101 62.187 62.300 -0.021 0.000 0.841 50 V CB 0.476 32.288 31.823 -0.019 0.000 1.003 50 V HN 1.066 nan 8.190 nan 0.000 0.426 51 A N 5.199 128.001 122.820 -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 53.107 52.037 -0.037 0.000 0.829 51 A CB -1.820 17.156 19.000 -0.040 0.000 0.998 51 A HN 1.346 nan 8.150 nan 0.000 0.526 52 N N -2.827 115.842 118.700 -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 2.120 55.127 53.050 -0.073 0.000 0.704 52 N CB -1.643 36.805 38.487 -0.065 0.000 0.968 52 N HN 2.389 nan 8.380 nan 0.000 0.547 53 G N -1.636 107.103 108.800 -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 1.358 46.386 45.100 -0.120 0.000 0.724 53 G HN 1.038 nan 8.290 nan 0.000 0.514 54 T N -2.665 111.821 114.554 -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 62.300 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 -0.158 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 2.637 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 1.023 nan 8.150 nan 0.000 0.448 57 D N -1.210 119.180 120.400 -0.016 0.000 2.501 57 D HA 0.325 4.965 4.640 -0.000 0.000 0.226 57 D C 0.828 177.120 176.300 -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 0.020 174.909 174.900 -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 -0.899 118.887 119.800 -0.023 0.000 2.386 59 Q HA 0.331 4.671 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 0.890 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 -2.102 118.596 120.570 0.214 0.000 2.969 60 I HA 0.459 4.629 4.170 -0.000 0.000 0.307 60 I C -0.854 175.289 176.117 0.044 0.000 1.149 60 I CA -1.369 60.021 61.300 0.150 0.000 1.008 60 I CB 1.568 39.549 38.000 -0.032 0.000 1.232 60 I HN 0.357 nan 8.210 nan 0.000 0.435 61 I N 3.778 124.262 120.570 -0.143 0.000 2.363 61 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 61 I C -0.293 175.784 176.117 -0.066 0.000 1.075 61 I CA 0.018 61.225 61.300 -0.154 0.000 1.333 61 I CB -0.496 37.320 38.000 -0.307 0.000 1.415 61 I HN 0.554 nan 8.210 nan 0.000 0.502 62 H N 4.804 123.866 119.070 -0.012 0.000 2.668 62 H HA 0.302 4.858 4.556 0.000 0.000 0.303 62 H C 1.160 176.456 175.328 -0.053 0.000 1.074 62 H CA -0.139 55.928 56.048 0.032 0.000 1.406 62 H CB 1.269 31.138 29.762 0.180 0.000 1.442 62 H HN 0.703 nan 8.280 nan 0.000 0.482 63 A N 2.677 125.498 122.820 0.001 0.000 2.019 63 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 63 A C 2.136 179.711 177.584 -0.014 0.000 1.164 63 A CA 1.725 53.720 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 -3.470 111.138 114.554 0.090 0.000 3.148 64 T HA 0.423 4.773 4.350 -0.000 0.000 0.253 64 T C 1.130 175.927 174.700 0.162 0.000 1.134 64 T CA 0.963 63.137 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 0.387 109.296 108.800 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 -1.065 173.982 174.900 0.247 0.000 1.370 65 G CA -0.455 44.790 45.100 0.241 0.000 0.856 65 G HN 0.660 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 -0.972 174.794 175.900 -0.223 0.000 1.062 66 Y CA -1.113 56.919 58.100 -0.114 0.000 1.023 66 Y CB 1.814 40.124 38.460 -0.250 0.000 1.308 66 Y HN 0.674 nan 8.280 nan 0.000 0.457 67 Y N 4.101 124.110 120.300 -0.485 0.000 2.334 67 Y HA 0.356 4.906 4.550 -0.000 0.000 0.336 67 Y C -0.248 175.492 175.900 -0.267 0.000 0.960 67 Y CA -1.052 56.875 58.100 -0.289 0.000 1.164 67 Y CB 1.183 39.501 38.460 -0.237 0.000 1.155 67 Y HN 0.402 nan 8.280 nan 0.000 0.478 68 Q N 2.674 122.439 119.800 -0.059 0.000 2.364 68 Q HA 0.154 4.494 4.340 -0.000 0.000 0.267 68 Q C -0.610 175.247 176.000 -0.238 0.000 0.999 68 Q CA -0.238 55.474 55.803 -0.153 0.000 0.886 68 Q CB 0.892 29.384 28.738 -0.410 0.000 1.243 68 Q HN 0.469 nan 8.270 nan 0.000 0.415 69 K N 3.005 123.276 120.400 -0.215 0.000 2.292 69 K HA 0.303 4.623 4.320 -0.000 0.000 0.270 69 K C -0.536 175.943 176.600 -0.200 0.000 1.062 69 K CA -0.237 55.993 56.287 -0.096 0.000 0.916 69 K CB 0.659 33.167 32.500 0.014 0.000 1.166 69 K HN 0.389 nan 8.250 nan 0.000 0.458 70 H N -0.525 118.610 119.070 0.108 0.000 2.651 70 H HA 0.401 4.957 4.556 -0.000 0.000 0.353 70 H C 0.156 175.451 175.328 -0.055 0.000 1.178 70 H CA -0.754 55.239 56.048 -0.092 0.000 1.224 70 H CB 1.846 31.329 29.762 -0.464 0.000 1.702 70 H HN 0.646 nan 8.280 nan 0.000 0.550 71 S N 0.069 115.788 115.700 0.032 0.000 2.693 71 S HA 0.191 4.661 4.470 -0.000 0.000 0.276 71 S C 1.340 175.985 174.600 0.075 0.000 1.192 71 S CA -0.617 57.620 58.200 0.062 0.000 0.994 71 S CB 0.898 64.122 63.200 0.040 0.000 1.012 71 S HN 0.396 nan 8.310 nan 0.000 0.550 72 I N 1.821 122.472 120.570 0.136 0.000 2.163 72 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 72 I C 2.973 179.155 176.117 0.110 0.000 1.085 72 I CA 2.274 63.675 61.300 0.168 0.000 1.347 72 I CB -1.326 36.737 38.000 0.106 0.000 1.044 72 I HN 0.994 nan 8.210 nan 0.000 0.408 73 T N -1.937 112.648 114.554 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 1.380 63.494 62.100 0.023 0.000 1.131 73 T CB -0.563 68.312 68.868 0.012 0.000 0.871 73 T HN 0.467 nan 8.240 nan 0.000 0.479 74 E N 0.074 120.234 120.200 -0.066 0.000 2.208 74 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 74 E C 1.179 177.663 176.600 -0.194 0.000 0.988 74 E CA 0.724 57.021 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 0.134 120.431 120.300 -0.005 0.000 2.529 75 Y HA 0.154 4.704 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 0.004 58.091 58.100 -0.022 0.000 1.305 75 Y CB -0.211 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 1.257 178.859 177.584 0.030 0.000 1.158 76 A CA 1.400 53.467 52.037 0.050 0.000 0.661 76 A CB -0.793 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 -1.787 112.781 114.554 0.022 0.000 2.855 77 T HA 0.565 4.915 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 -2.316 59.788 62.100 0.007 0.000 1.009 77 T CB 1.401 70.260 68.868 -0.015 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 -0.416 176.895 177.300 0.018 0.000 1.162 78 P CA -0.158 62.949 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 4.810 124.743 119.914 0.031 0.000 2.686 79 V HA 0.122 4.242 4.120 -0.000 0.000 0.295 79 V C 0.919 177.045 176.094 0.053 0.000 1.057 79 V CA -0.339 61.995 62.300 0.057 0.000 1.012 79 V CB 0.882 32.751 31.823 0.076 0.000 1.006 79 V HN 0.437 nan 8.190 nan 0.000 0.477 80 K N 2.316 122.749 120.400 0.055 0.000 2.202 80 K HA 0.308 4.628 4.320 -0.000 0.000 0.264 80 K C -0.185 176.465 176.600 0.084 0.000 1.010 80 K CA -0.191 56.126 56.287 0.050 0.000 0.940 80 K CB 1.528 34.033 32.500 0.009 0.000 0.983 80 K HN 0.612 nan 8.250 nan 0.000 0.475 81 V N -1.497 118.481 119.914 0.107 0.000 2.811 81 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 81 V C 1.156 177.300 176.094 0.084 0.000 1.063 81 V CA 0.427 62.818 62.300 0.152 0.000 1.088 81 V CB 0.454 32.400 31.823 0.205 0.000 0.982 81 V HN 1.005 nan 8.190 nan 0.000 0.485 82 G N 2.256 111.105 108.800 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 0.526 45.637 45.100 0.018 0.000 0.633 82 G HN 1.810 nan 8.290 nan 0.000 0.525 83 T N -1.499 113.030 114.554 -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 -0.316 61.690 62.100 -0.156 0.000 1.049 83 T CB 2.091 70.911 68.868 -0.079 0.000 1.001 83 T HN 0.451 nan 8.240 nan 0.000 0.525 84 R N 0.864 121.040 120.500 -0.540 0.000 2.621 84 R HA 0.439 4.779 4.340 -0.000 0.000 0.292 84 R C -0.744 175.158 176.300 -0.664 0.000 0.969 84 R CA -0.856 54.908 56.100 -0.559 0.000 0.887 84 R CB 1.376 31.228 30.300 -0.746 0.000 1.180 84 R HN 0.758 nan 8.270 nan 0.000 0.450 85 H N 0.820 119.883 119.070 -0.013 0.000 2.679 85 H HA 0.163 4.719 4.556 0.000 0.000 0.360 85 H C -1.171 174.299 175.328 0.238 0.000 1.105 85 H CA -0.785 55.339 56.048 0.126 0.000 1.196 85 H CB 2.595 32.422 29.762 0.107 0.000 1.636 85 H HN 0.436 nan 8.280 nan 0.000 0.531 86 D N 3.641 124.199 120.400 0.262 0.000 2.427 86 D HA 0.142 4.782 4.640 -0.000 0.000 0.226 86 D C -0.010 176.396 176.300 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 0.314 nan 8.370 nan 0.000 0.515 87 I N 2.572 123.247 120.570 0.176 0.000 2.575 87 I HA 0.144 4.314 4.170 -0.000 0.000 0.285 87 I C 0.454 176.613 176.117 0.070 0.000 1.085 87 I CA -0.085 61.300 61.300 0.141 0.000 1.403 87 I CB 1.073 39.124 38.000 0.085 0.000 1.409 87 I HN 0.378 nan 8.210 nan 0.000 0.557 88 D N 3.991 124.438 120.400 0.078 0.000 2.469 88 D HA 0.223 4.863 4.640 -0.000 0.000 0.251 88 D C 0.329 176.645 176.300 0.028 0.000 1.173 88 D CA -0.397 53.629 54.000 0.043 0.000 0.882 88 D CB 1.033 41.871 40.800 0.064 0.000 1.129 88 D HN 0.606 nan 8.370 nan 0.000 0.549 89 T N -0.049 114.499 114.554 -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 0.280 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 2.205 117.898 115.700 -0.013 0.000 2.359 90 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 90 S C 2.119 176.715 174.600 -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 0.359 175.058 174.700 -0.000 0.000 1.094 91 T CA 0.277 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 0.622 nan 8.240 nan 0.000 0.497 92 V N -0.190 119.723 119.914 -0.002 0.000 3.088 92 V HA 0.606 4.726 4.120 -0.000 0.000 0.272 92 V C -0.229 175.855 176.094 -0.017 0.000 1.611 92 V CA -0.580 61.715 62.300 -0.009 0.000 0.990 92 V CB 1.427 33.249 31.823 -0.001 0.000 1.234 92 V HN 0.537 nan 8.190 nan 0.000 0.453 93 G N 2.914 111.696 108.800 -0.031 0.000 2.491 93 G HA2 0.517 4.477 3.960 -0.000 0.000 0.238 93 G HA3 0.517 4.477 3.960 -0.000 0.000 0.238 93 G C -0.206 174.666 174.900 -0.048 0.000 1.277 93 G CA 0.436 45.506 45.100 -0.049 0.000 0.851 93 G HN 1.793 nan 8.290 nan 0.000 0.573 94 V N -0.574 119.296 119.914 -0.074 0.000 2.680 94 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 94 V C -0.300 175.701 176.094 -0.155 0.000 1.052 94 V CA -1.467 60.784 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 2.832 123.146 120.400 -0.143 0.000 2.221 95 K HA 0.810 5.130 4.320 -0.000 0.000 0.258 95 K C -1.608 174.851 176.600 -0.236 0.000 0.944 95 K CA -0.631 55.550 56.287 -0.177 0.000 0.823 95 K CB 2.118 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 5.593 125.334 119.914 -0.289 0.000 2.604 96 V HA 0.485 4.605 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 -0.858 61.268 62.300 -0.289 0.000 0.888 96 V CB 1.683 33.285 31.823 -0.367 0.000 0.995 96 V HN 0.702 nan 8.190 nan 0.000 0.429 97 I N 4.836 125.350 120.570 -0.093 0.000 2.433 97 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 97 I C -0.715 175.353 176.117 -0.082 0.000 1.001 97 I CA -0.521 60.724 61.300 -0.091 0.000 1.119 97 I CB 2.009 39.977 38.000 -0.053 0.000 1.289 97 I HN 0.397 nan 8.210 nan 0.000 0.438 98 I N 5.197 125.680 120.570 -0.146 0.000 2.354 98 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 98 I C 0.528 176.598 176.117 -0.077 0.000 0.989 98 I CA -0.639 60.565 61.300 -0.161 0.000 1.188 98 I CB 1.409 39.160 38.000 -0.415 0.000 1.342 98 I HN 0.687 nan 8.210 nan 0.000 0.457 99 E N 6.847 127.058 120.200 0.018 0.000 2.438 99 E HA 0.018 4.368 4.350 -0.000 0.000 0.261 99 E C 0.136 176.853 176.600 0.195 0.000 1.103 99 E CA -0.663 55.786 56.400 0.081 0.000 0.959 99 E CB 0.832 30.580 29.700 0.079 0.000 0.958 99 E HN 0.511 nan 8.360 nan 0.000 0.447 100 R N 0.957 121.569 120.500 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 0.257 0.000 1.081 100 R CB 0.185 30.571 30.300 0.143 0.000 0.940 100 R HN 0.635 nan 8.270 nan 0.000 0.413 101 G N 2.355 111.361 108.800 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 -0.131 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 -0.868 119.221 120.200 -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 57.180 54.840 -0.161 0.000 0.936 103 L CB -0.683 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 45.151 45.100 -0.076 0.000 0.623 104 G HN 0.693 nan 8.290 nan 0.000 0.514 105 D N 0.337 120.669 120.400 -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 54.958 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 1.784 121.215 119.300 0.218 0.000 2.994 106 C HA 0.701 5.161 4.460 -0.000 0.000 0.305 106 C C -1.337 173.800 174.990 0.246 0.000 1.251 106 C CA -0.290 58.900 59.018 0.288 0.000 1.478 106 C CB 1.264 29.105 27.740 0.169 0.000 1.922 106 C HN 0.340 nan 8.230 nan 0.000 0.472 107 V N 4.329 124.383 119.914 0.233 0.000 2.733 107 V HA 0.546 4.666 4.120 -0.000 0.000 0.306 107 V C -0.800 175.331 176.094 0.062 0.000 1.084 107 V CA -0.368 61.978 62.300 0.077 0.000 0.905 107 V CB 1.943 33.776 31.823 0.018 0.000 1.010 107 V HN 0.926 nan 8.190 nan 0.000 0.424 108 E N 3.698 123.870 120.200 -0.047 0.000 2.238 108 E HA 0.708 5.058 4.350 -0.000 0.000 0.267 108 E C -1.749 174.876 176.600 0.041 0.000 0.887 108 E CA -0.529 55.938 56.400 0.113 0.000 0.769 108 E CB 2.619 32.441 29.700 0.203 0.000 1.187 108 E HN 0.477 nan 8.360 nan 0.000 0.416 109 F N 1.759 121.865 119.950 0.260 0.000 2.546 109 F HA 0.523 5.050 4.527 0.000 0.000 0.320 109 F C -0.052 175.799 175.800 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 1.680 122.352 120.570 0.171 0.000 3.042 110 I HA 0.330 4.500 4.170 -0.000 0.000 0.310 110 I C -0.976 175.123 176.117 -0.031 0.000 1.117 110 I CA -0.849 60.374 61.300 -0.127 0.000 1.003 110 I CB 2.238 39.856 38.000 -0.637 0.000 1.228 110 I HN 0.608 nan 8.210 nan 0.000 0.443 111 N N 1.136 119.797 118.700 -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 0.636 39.079 38.487 -0.073 0.000 1.192 111 N HN 0.352 nan 8.380 nan 0.000 0.503 112 S N 0.734 116.462 115.700 0.045 0.000 2.383 112 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 112 S C 1.433 176.180 174.600 0.246 0.000 1.030 112 S CA 1.664 59.965 58.200 0.169 0.000 1.002 112 S CB -0.277 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 0.725 119.474 118.700 0.082 0.000 2.336 113 N HA 0.181 4.921 4.740 -0.000 0.000 0.189 113 N C 0.936 176.332 175.510 -0.190 0.000 1.113 113 N CA 0.724 53.805 53.050 0.051 0.000 0.858 113 N CB -0.628 37.873 38.487 0.024 0.000 0.970 113 N HN 0.328 nan 8.380 nan 0.000 0.471 114 G N 0.109 108.562 108.800 -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 0.985 175.565 174.900 -0.533 0.000 1.012 114 G CA 0.901 45.264 45.100 -1.229 0.000 0.749 114 G HN 0.702 nan 8.290 nan 0.000 0.512 115 S N -1.012 114.520 115.700 -0.280 0.000 2.453 115 S HA 0.189 4.659 4.470 -0.000 0.000 0.231 115 S C 1.301 175.817 174.600 -0.139 0.000 1.005 115 S CA 0.477 58.583 58.200 -0.158 0.000 0.949 115 S CB 0.121 63.268 63.200 -0.088 0.000 0.774 115 S HN 0.586 nan 8.310 nan 0.000 0.510 116 I N 3.461 123.936 120.570 -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 0.085 61.312 61.300 -0.122 0.000 1.424 116 I CB 0.134 38.061 38.000 -0.121 0.000 1.377 116 I HN 0.464 nan 8.210 nan 0.000 0.560 117 S N 4.122 119.774 115.700 -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 -0.347 57.817 58.200 -0.060 0.000 0.835 117 S CB 1.304 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 -0.756 119.133 119.914 -0.042 0.000 2.515 118 V HA -0.002 4.118 4.120 -0.000 0.000 0.250 118 V C 2.359 178.428 176.094 -0.041 0.000 1.058 118 V CA 2.201 64.476 62.300 -0.041 0.000 1.064 118 V CB -2.092 29.713 31.823 -0.030 0.000 0.675 118 V HN 1.154 nan 8.190 nan 0.000 0.461 119 T N -1.989 112.543 114.554 -0.037 0.000 3.014 119 T HA 0.055 4.405 4.350 -0.000 0.000 0.263 119 T C 0.956 175.632 174.700 -0.039 0.000 1.078 119 T CA 1.049 63.128 62.100 -0.034 0.000 1.135 119 T CB -0.710 68.142 68.868 -0.026 0.000 0.895 119 T HN 0.655 nan 8.240 nan 0.000 0.480 120 N N 2.954 121.626 118.700 -0.046 0.000 2.813 120 N HA 0.276 5.016 4.740 -0.000 0.000 0.282 120 N C -2.955 172.514 175.510 -0.068 0.000 1.748 120 N CA -1.339 51.681 53.050 -0.050 0.000 0.860 120 N CB 1.881 40.342 38.487 -0.044 0.000 1.204 120 N HN 0.427 nan 8.380 nan 0.000 0.490 121 P HA 0.127 nan 4.420 nan 0.000 0.279 121 P C -0.574 176.649 177.300 -0.128 0.000 1.282 121 P CA -0.485 62.555 63.100 -0.100 0.000 0.788 121 P CB 1.766 33.407 31.700 -0.099 0.000 1.139 122 L N 0.670 121.792 121.223 -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 -0.246 54.455 54.840 -0.232 0.000 0.841 122 L CB 0.705 42.598 42.059 -0.276 0.000 1.218 122 L HN 0.323 nan 8.230 nan 0.000 0.424 123 T N 6.093 120.494 114.554 -0.254 0.000 2.767 123 T HA 0.526 4.876 4.350 -0.000 0.000 0.288 123 T C -0.051 174.467 174.700 -0.304 0.000 0.963 123 T CA -0.126 61.827 62.100 -0.246 0.000 1.019 123 T CB 1.077 69.839 68.868 -0.176 0.000 0.923 123 T HN 0.377 nan 8.240 nan 0.000 0.468 124 I N 3.069 123.438 120.570 -0.335 0.000 2.406 124 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 124 I C 0.005 175.958 176.117 -0.274 0.000 0.999 124 I CA -0.729 60.358 61.300 -0.355 0.000 1.124 124 I CB 2.013 39.722 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 -1.143 174.719 176.000 -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 5.713 128.358 122.820 -0.292 0.000 2.260 126 A HA 0.319 4.639 4.320 -0.000 0.000 0.312 126 A C 0.025 177.491 177.584 -0.196 0.000 1.321 126 A CA -0.643 51.098 52.037 -0.493 0.000 0.928 126 A CB 0.233 18.656 19.000 -0.961 0.000 1.158 126 A HN 0.797 nan 8.150 nan 0.000 0.542 127 I N 3.132 123.655 120.570 -0.079 0.000 3.252 127 I HA -0.166 4.004 4.170 -0.000 0.000 0.331 127 I C 0.846 177.064 176.117 0.167 0.000 1.237 127 I CA 1.581 62.920 61.300 0.065 0.000 1.436 127 I CB -1.497 36.564 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 1.835 55.901 54.000 0.111 0.000 1.420 128 D CB -0.738 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 -0.679 115.122 115.700 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 64.703 63.200 0.089 0.000 1.122 129 S HN 0.382 nan 8.310 nan 0.000 0.466 130 I N 1.328 121.971 120.570 0.122 0.000 2.406 130 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 130 I C 0.077 176.284 176.117 0.150 0.000 0.999 130 I CA -0.733 60.663 61.300 0.160 0.000 1.124 130 I CB 1.885 39.915 38.000 0.049 0.000 1.289 130 I HN 0.725 nan 8.210 nan 0.000 0.441 131 K N 4.557 125.067 120.400 0.184 0.000 2.448 131 K HA 0.201 4.521 4.320 -0.000 0.000 0.278 131 K C 1.078 177.769 176.600 0.152 0.000 1.009 131 K CA 1.020 57.391 56.287 0.140 0.000 0.995 131 K CB 0.446 33.017 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 45.447 45.100 0.101 0.000 0.659 132 G HN 0.495 nan 8.290 nan 0.000 0.533 133 V N 0.435 120.401 119.914 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 0.014 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 3.867 119.566 115.700 -0.001 0.000 2.409 134 S HA 0.663 5.133 4.470 -0.000 0.000 0.308 134 S C 0.731 175.317 174.600 -0.024 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 -0.578 174.282 174.900 -0.068 0.000 1.161 135 G CA -0.713 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 0.466 119.113 118.700 -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 -0.354 52.617 53.050 -0.133 0.000 0.959 136 N CB 1.446 39.853 38.487 -0.133 0.000 1.142 136 N HN 0.741 nan 8.380 nan 0.000 0.455 137 L N 1.636 122.713 121.223 -0.243 0.000 2.265 137 L HA 0.319 4.659 4.340 -0.000 0.000 0.288 137 L C -0.967 175.730 176.870 -0.289 0.000 1.058 137 L CA -0.416 54.227 54.840 -0.328 0.000 0.809 137 L CB 0.745 42.498 42.059 -0.511 0.000 1.179 137 L HN 0.202 nan 8.230 nan 0.000 0.429 138 V N 6.453 126.230 119.914 -0.228 0.000 2.328 138 V HA 0.385 4.505 4.120 -0.000 0.000 0.278 138 V C -0.146 175.842 176.094 -0.175 0.000 1.021 138 V CA -0.685 61.503 62.300 -0.186 0.000 0.838 138 V CB 1.359 33.105 31.823 -0.129 0.000 0.999 138 V HN 0.536 nan 8.190 nan 0.000 0.447 139 V N 4.596 124.393 119.914 -0.195 0.000 2.383 139 V HA 0.400 4.520 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 62.360 62.300 -0.159 0.000 0.889 139 V CB 1.400 33.101 31.823 -0.202 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 62.103 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 0.431 4.901 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 56.577 58.200 -0.019 0.000 1.077 141 S CB 0.371 63.570 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 -0.712 176.597 177.300 0.016 0.000 1.215 142 P CA 0.125 63.166 63.100 -0.098 0.000 0.780 142 P CB -0.028 31.600 31.700 -0.120 0.000 0.898 143 Y N -1.719 118.581 120.300 -0.000 0.000 3.168 143 Y HA -0.223 4.327 4.550 -0.000 0.000 0.207 143 Y C 0.877 176.696 175.900 -0.136 0.000 1.280 143 Y CA 1.018 59.098 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 0.381 nan 8.280 nan 0.000 0.537 144 S N -0.907 114.785 115.700 -0.012 0.000 2.722 144 S HA 0.845 5.315 4.470 -0.000 0.000 0.292 144 S C -0.376 174.188 174.600 -0.061 0.000 1.135 144 S CA -1.036 57.140 58.200 -0.039 0.000 1.003 144 S CB 2.919 66.106 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 -1.909 174.736 176.600 0.075 0.000 0.953 145 K CA -0.559 55.724 56.287 -0.006 0.000 0.863 145 K CB 1.130 33.601 32.500 -0.049 0.000 1.111 145 K HN 0.553 nan 8.250 nan 0.000 0.431 146 V N 3.840 123.847 119.914 0.155 0.000 2.417 146 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 146 V C -0.544 175.743 176.094 0.322 0.000 1.024 146 V CA -0.676 61.745 62.300 0.201 0.000 0.861 146 V CB 1.865 33.740 31.823 0.086 0.000 0.985 146 V HN 0.873 nan 8.190 nan 0.000 0.436 147 T N 6.269 120.989 114.554 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 3.295 124.727 121.223 0.347 0.000 2.322 148 L HA 0.754 5.094 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 54.470 54.840 0.403 0.000 0.815 148 L CB 1.687 43.919 42.059 0.288 0.000 1.247 148 L HN 0.458 nan 8.230 nan 0.000 0.421 149 R N 2.364 123.171 120.500 0.512 0.000 2.686 149 R HA 0.513 4.853 4.340 -0.000 0.000 0.283 149 R C -1.384 174.993 176.300 0.129 0.000 0.978 149 R CA -0.428 55.867 56.100 0.325 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 -0.393 0.000 2.464 150 C HA 0.385 4.845 4.460 -0.000 0.000 0.370 150 C C 1.496 176.277 174.990 -0.349 0.000 1.267 150 C CA -0.646 57.881 59.018 -0.818 0.000 1.781 150 C CB -1.416 25.583 27.740 -1.234 0.000 2.431 150 C HN 0.888 nan 8.230 nan 0.000 0.556 151 I N 3.553 123.986 120.570 -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 -0.208 37.767 38.000 -0.040 0.000 1.014 151 I HN 0.553 nan 8.210 nan 0.000 0.400 152 S N 0.168 115.771 115.700 -0.162 0.000 2.581 152 S HA 0.370 4.840 4.470 -0.000 0.000 0.306 152 S C 0.029 174.549 174.600 -0.135 0.000 1.080 152 S CA 0.078 58.210 58.200 -0.113 0.000 0.925 152 S CB 0.968 64.130 63.200 -0.064 0.000 1.128 152 S HN 0.480 nan 8.310 nan 0.000 0.451 153 S N 3.844 119.478 115.700 -0.109 0.000 3.730 153 S HA 0.367 4.837 4.470 -0.000 0.000 0.218 153 S C 0.760 175.329 174.600 -0.052 0.000 1.053 153 S CA 0.950 59.094 58.200 -0.093 0.000 0.878 153 S CB -0.595 62.537 63.200 -0.114 0.000 1.064 153 S HN 0.681 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 0.650 176.937 176.300 -0.022 0.000 0.548 154 D CA 2.494 56.477 54.000 -0.030 0.000 1.208 154 D CB -1.235 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 -1.867 116.823 118.700 -0.015 0.000 2.356 155 N HA 0.268 5.008 4.740 -0.000 0.000 0.110 155 N C 0.389 175.898 175.510 -0.001 0.000 1.739 155 N CA 0.529 53.575 53.050 -0.007 0.000 1.227 155 N CB 0.033 38.518 38.487 -0.004 0.000 1.075 155 N HN 0.045 nan 8.380 nan 0.000 0.322 156 S N -0.459 115.243 115.700 0.003 0.000 2.641 156 S HA -0.003 4.467 4.470 -0.000 0.000 0.239 156 S C 0.125 174.733 174.600 0.014 0.000 0.972 156 S CA 1.010 59.216 58.200 0.010 0.000 0.954 156 S CB -1.096 62.109 63.200 0.010 0.000 0.767 156 S HN 0.607 nan 8.310 nan 0.000 0.539 157 T N -0.756 113.802 114.554 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 0.577 5.047 4.470 -0.000 0.000 0.280 158 S C -0.398 174.237 174.600 0.058 0.000 1.197 158 S CA -0.504 57.699 58.200 0.005 0.000 1.138 158 S CB -0.131 63.120 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 0.636 4.756 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 -0.666 61.672 62.300 0.062 0.000 0.896 159 V CB 1.235 33.083 31.823 0.042 0.000 0.986 159 V HN 0.835 nan 8.190 nan 0.000 0.447 160 W N 2.192 123.524 121.300 0.054 0.000 2.799 160 W HA 0.649 5.309 4.660 0.000 0.000 0.349 160 W C 0.007 176.589 176.519 0.104 0.000 1.100 160 W CA -0.483 56.907 57.345 0.075 0.000 1.174 160 W CB 1.200 30.709 29.460 0.082 0.000 1.427 160 W HN 0.431 nan 8.180 nan 0.000 0.547 161 N N 0.351 119.277 118.700 0.378 0.000 2.405 161 N HA 0.493 5.233 4.740 -0.000 0.000 0.285 161 N C -1.628 174.100 175.510 0.365 0.000 1.262 161 N CA -0.645 52.587 53.050 0.304 0.000 0.773 161 N CB 2.128 40.697 38.487 0.137 0.000 1.490 161 N HN 0.396 nan 8.380 nan 0.000 0.486 162 Y N -1.627 118.740 120.300 0.113 0.000 2.638 162 Y HA 0.754 5.304 4.550 0.000 0.000 0.339 162 Y C -0.878 175.065 175.900 0.071 0.000 1.084 162 Y CA -1.205 56.956 58.100 0.102 0.000 1.068 162 Y CB 0.787 39.288 38.460 0.069 0.000 1.294 162 Y HN 0.406 nan 8.280 nan 0.000 0.480 163 S N 1.616 117.349 115.700 0.056 0.000 2.536 163 S HA 0.775 5.245 4.470 -0.000 0.000 0.287 163 S C -1.724 172.944 174.600 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 1.186 121.797 120.570 0.069 0.000 2.499 164 I HA 0.654 4.824 4.170 -0.000 0.000 0.288 164 I C -1.092 175.049 176.117 0.040 0.000 1.048 164 I CA -0.468 60.891 61.300 0.098 0.000 1.062 164 I CB 1.608 39.694 38.000 0.144 0.000 1.238 164 I HN 0.958 nan 8.210 nan 0.000 0.426 165 E N 3.885 124.100 120.200 0.026 0.000 2.416 165 E HA 0.558 4.908 4.350 -0.000 0.000 0.273 165 E C -1.086 175.499 176.600 -0.026 0.000 0.935 165 E CA -1.130 55.270 56.400 0.000 0.000 0.784 165 E CB 1.644 31.342 29.700 -0.004 0.000 1.301 165 E HN 0.479 nan 8.360 nan 0.000 0.454 166 S N 1.203 116.883 115.700 -0.035 0.000 2.545 166 S HA 0.127 4.597 4.470 -0.000 0.000 0.275 166 S C 0.927 175.426 174.600 -0.168 0.000 1.299 166 S CA -0.257 57.904 58.200 -0.065 0.000 1.048 166 S CB 0.581 63.770 63.200 -0.018 0.000 0.938 166 S HN 0.501 nan 8.310 nan 0.000 0.496 167 M N 1.557 120.942 119.600 -0.359 0.000 2.200 167 M HA 0.060 4.540 4.480 -0.000 0.000 0.265 167 M C -0.586 175.272 176.300 -0.736 0.000 1.066 167 M CA 1.464 56.353 55.300 -0.685 0.000 1.127 167 M CB -0.027 31.870 32.600 -1.171 0.000 1.379 167 M HN 0.501 nan 8.290 nan 0.000 0.420 168 F N -0.477 119.458 119.950 -0.026 0.000 2.594 168 F HA 0.758 5.285 4.527 -0.000 0.000 0.335 168 F C 0.579 176.358 175.800 -0.034 0.000 1.058 168 F CA -1.332 56.638 58.000 -0.051 0.000 0.981 168 F CB 0.995 39.926 39.000 -0.114 0.000 1.289 168 F HN 0.111 nan 8.300 nan 0.000 0.490 169 G N 0.452 109.361 108.800 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 -1.973 172.967 174.900 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 0.155 119.984 119.800 0.049 0.000 2.421 170 Q HA 0.381 4.721 4.340 -0.000 0.000 0.242 170 Q C 0.620 176.635 176.000 0.025 0.000 1.024 170 Q CA -0.157 55.676 55.803 0.050 0.000 0.891 170 Q CB 0.917 29.697 28.738 0.070 0.000 1.222 170 Q HN 0.540 nan 8.270 nan 0.000 0.483 171 K N 0.746 121.161 120.400 0.024 0.000 2.355 171 K HA 0.013 4.333 4.320 -0.000 0.000 0.198 171 K C 0.370 176.968 176.600 -0.003 0.000 1.039 171 K CA -0.126 56.163 56.287 0.004 0.000 1.075 171 K CB 0.609 33.116 32.500 0.012 0.000 0.870 171 K HN 0.483 nan 8.250 nan 0.000 0.540 172 E N 1.880 122.089 120.200 0.015 0.000 2.436 172 E HA -0.033 4.317 4.350 -0.000 0.000 0.262 172 E C -0.666 175.922 176.600 -0.019 0.000 1.063 172 E CA 0.326 56.740 56.400 0.024 0.000 0.944 172 E CB 1.173 30.916 29.700 0.072 0.000 0.950 172 E HN -0.101 nan 8.360 nan 0.000 0.444 173 S N 2.563 118.270 115.700 0.010 0.000 2.456 173 S HA 0.320 4.790 4.470 -0.000 0.000 0.316 173 S C -1.542 173.100 174.600 0.069 0.000 1.089 173 S CA -1.448 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 0.271 nan 4.420 nan 0.000 0.237 174 P C -0.160 177.298 177.300 0.262 0.000 1.178 174 P CA 0.207 63.445 63.100 0.231 0.000 0.766 174 P CB 0.082 31.994 31.700 0.353 0.000 0.876 175 A N -0.438 122.513 122.820 0.218 0.000 2.573 175 A HA 0.547 4.867 4.320 -0.000 0.000 0.299 175 A C -1.491 176.244 177.584 0.251 0.000 1.060 175 A CA -0.541 51.651 52.037 0.259 0.000 0.736 175 A CB 1.092 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 1.435 121.806 120.200 0.285 0.000 2.406 176 E HA 0.548 4.898 4.350 -0.000 0.000 0.297 176 E C -0.307 176.374 176.600 0.134 0.000 0.917 176 E CA 0.199 56.731 56.400 0.221 0.000 0.795 176 E CB 1.663 31.434 29.700 0.120 0.000 1.285 176 E HN 2.023 nan 8.360 nan 0.000 0.400 177 G N 1.548 110.398 108.800 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 -1.300 173.381 174.900 -0.366 0.000 1.274 177 G CA -0.457 44.439 45.100 -0.339 0.000 0.857 177 G HN 0.326 nan 8.290 nan 0.000 0.499 178 T N 0.799 114.964 114.554 -0.649 0.000 2.886 178 T HA 0.651 5.001 4.350 -0.000 0.000 0.292 178 T C -1.243 173.187 174.700 -0.450 0.000 1.012 178 T CA -0.267 61.664 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 56.493 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 1.345 120.155 118.700 0.184 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 52.713 53.050 0.101 0.000 0.983 180 N CB 1.311 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 2.381 122.985 120.570 0.057 0.000 2.291 181 I HA 0.046 4.216 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 60.906 61.300 0.031 0.000 1.269 181 I CB 0.241 38.249 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 0.553 63.758 63.200 0.008 0.000 0.865 182 S HN 0.795 nan 8.310 nan 0.000 0.543 183 T N -1.206 113.349 114.554 0.003 0.000 2.897 183 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 183 T C 1.836 176.534 174.700 -0.004 0.000 1.084 183 T CA 1.325 63.424 62.100 -0.000 0.000 1.123 183 T CB -1.263 67.604 68.868 -0.000 0.000 0.865 183 T HN 0.958 nan 8.240 nan 0.000 0.496 184 S N 1.058 116.754 115.700 -0.006 0.000 2.507 184 S HA 0.267 4.737 4.470 -0.000 0.000 0.235 184 S C 1.949 176.541 174.600 -0.013 0.000 0.988 184 S CA 0.460 58.654 58.200 -0.010 0.000 0.944 184 S CB -1.072 62.120 63.200 -0.012 0.000 0.762 184 S HN 1.402 nan 8.310 nan 0.000 0.526 185 G N -0.224 108.569 108.800 -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 -1.907 113.776 115.700 -0.027 0.000 2.543 186 S HA 0.704 5.174 4.470 -0.000 0.000 0.274 186 S C -1.203 173.368 174.600 -0.048 0.000 1.149 186 S CA 0.233 58.406 58.200 -0.044 0.000 0.866 186 S CB 2.264 65.434 63.200 -0.049 0.000 1.111 186 S HN 1.682 nan 8.310 nan 0.000 0.457 187 V N 3.216 123.085 119.914 -0.074 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 -0.603 61.645 62.300 -0.086 0.000 0.920 187 V CB 2.150 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 5.702 126.005 120.400 -0.162 0.000 2.193 188 D HA 0.563 5.203 4.640 -0.000 0.000 0.244 188 D C -0.486 175.634 176.300 -0.300 0.000 1.064 188 D CA 0.246 54.120 54.000 -0.209 0.000 0.845 188 D CB 1.969 42.678 40.800 -0.153 0.000 1.148 188 D HN 0.488 nan 8.370 nan 0.000 0.464 189 I N 3.483 123.816 120.570 -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 -2.088 58.863 61.300 -0.581 0.000 1.130 189 I CB 2.060 39.490 38.000 -0.949 0.000 1.262 189 I HN -0.076 nan 8.210 nan 0.000 0.454 190 P HA 0.174 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 0.068 63.079 63.100 -0.148 0.000 0.765 190 P CB 0.921 32.498 31.700 -0.205 0.000 0.835 191 L N 3.493 124.684 121.223 -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 41.705 42.059 -0.161 0.000 0.955 191 L HN 0.389 nan 8.230 nan 0.000 0.460 192 F N -4.357 115.783 119.950 0.318 0.000 2.770 192 F HA 0.375 4.902 4.527 -0.000 0.000 0.313 192 F C -0.264 175.569 175.800 0.054 0.000 1.154 192 F CA -1.330 56.857 58.000 0.312 0.000 0.923 192 F CB 0.389 39.583 39.000 0.324 0.000 1.301 192 F HN -0.189 nan 8.300 nan 0.000 0.449 193 H N 2.449 121.432 119.070 -0.145 0.000 2.897 193 H HA 0.176 4.732 4.556 -0.000 0.000 0.347 193 H C 1.345 176.600 175.328 -0.121 0.000 1.068 193 H CA 0.959 56.615 56.048 -0.653 0.000 1.426 193 H CB 1.358 30.770 29.762 -0.582 0.000 1.410 193 H HN 0.907 nan 8.280 nan 0.000 0.597 194 R N 1.570 121.735 120.500 -0.559 0.000 2.170 194 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 194 R C 1.437 177.762 176.300 0.042 0.000 1.145 194 R CA 2.042 58.025 56.100 -0.194 0.000 0.984 194 R CB -0.579 29.542 30.300 -0.299 0.000 0.869 194 R HN 0.575 nan 8.270 nan 0.000 0.455 195 T N -2.904 111.772 114.554 0.203 0.000 3.107 195 T HA 0.171 4.521 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 0.117 62.288 62.100 0.118 0.000 1.012 195 T CB 0.281 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 0.053 120.186 120.200 -0.111 0.000 2.112 196 E HA 0.090 4.440 4.350 -0.000 0.000 0.190 196 E C -0.584 175.408 176.600 -1.013 0.000 0.979 196 E CA 0.706 56.749 56.400 -0.594 0.000 0.814 196 E CB 0.123 29.381 29.700 -0.736 0.000 0.762 196 E HN 0.607 nan 8.360 nan 0.000 0.460 197 Y N -1.096 119.104 120.300 -0.166 0.000 2.562 197 Y HA 0.239 4.789 4.550 -0.000 0.000 0.345 197 Y C 0.231 176.108 175.900 -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 0.395 119.170 118.700 0.126 0.000 2.409 198 N HA 0.111 4.851 4.740 -0.000 0.000 0.174 198 N C -0.275 175.298 175.510 0.106 0.000 1.037 198 N CA 0.504 53.614 53.050 0.100 0.000 0.898 198 N CB 0.640 39.160 38.487 0.055 0.000 1.010 198 N HN 0.430 nan 8.380 nan 0.000 0.445 199 M N 0.455 120.108 119.600 0.089 0.000 2.484 199 M HA 0.691 5.171 4.480 -0.000 0.000 0.289 199 M C -2.035 174.271 176.300 0.009 0.000 1.206 199 M CA -0.701 54.632 55.300 0.054 0.000 0.892 199 M CB 2.072 34.683 32.600 0.019 0.000 1.712 199 M HN -0.048 nan 8.290 nan 0.000 0.462 200 A N 3.449 126.284 122.820 0.026 0.000 2.556 200 A HA 0.809 5.129 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 1.002 121.392 120.400 -0.018 0.000 2.397 201 K HA 0.783 5.103 4.320 -0.000 0.000 0.253 201 K C -1.335 175.273 176.600 0.014 0.000 0.932 201 K CA -0.380 55.907 56.287 -0.000 0.000 0.795 201 K CB 0.939 33.444 32.500 0.009 0.000 1.159 201 K HN 0.814 nan 8.250 nan 0.000 0.424 202 L N 1.708 122.943 121.223 0.020 0.000 2.359 202 L HA 0.683 5.023 4.340 -0.000 0.000 0.256 202 L C -1.136 175.749 176.870 0.023 0.000 1.026 202 L CA -1.338 53.531 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 1.875 123.120 121.223 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 2.287 44.353 42.059 0.012 0.000 1.259 203 L HN 0.365 nan 8.230 nan 0.000 0.418 204 V N 1.584 121.514 119.914 0.027 0.000 2.531 204 V HA 0.528 4.648 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 3.649 118.225 114.554 0.037 0.000 2.890 205 T HA 0.385 4.735 4.350 -0.000 0.000 0.295 205 T C -0.592 174.128 174.700 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 3.375 122.688 119.300 0.022 0.000 2.351 206 C HA 0.789 5.249 4.460 -0.000 0.000 0.326 206 C C 0.125 175.124 174.990 0.016 0.000 1.272 206 C CA -0.752 58.280 59.018 0.022 0.000 1.650 206 C CB 0.569 28.317 27.740 0.013 0.000 2.257 206 C HN 0.930 nan 8.230 nan 0.000 0.505 207 Q N 1.927 121.737 119.800 0.017 0.000 2.345 207 Q HA 0.534 4.874 4.340 -0.000 0.000 0.275 207 Q C -0.418 175.588 176.000 0.010 0.000 1.063 207 Q CA -0.132 55.678 55.803 0.012 0.000 0.819 207 Q CB 1.952 30.696 28.738 0.011 0.000 1.356 207 Q HN 0.878 nan 8.270 nan 0.000 0.418 208 S N 1.046 116.751 115.700 0.007 0.000 2.592 208 S HA 0.140 4.610 4.470 -0.000 0.000 0.271 208 S C 1.446 176.049 174.600 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 0.904 nan 8.310 nan 0.000 0.527 209 V N -1.019 118.897 119.914 0.004 0.000 2.636 209 V HA -0.184 3.936 4.120 -0.000 0.000 0.258 209 V C 1.508 177.602 176.094 0.000 0.000 1.092 209 V CA 2.038 64.338 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 1.009 nan 8.190 nan 0.000 0.481 210 D N -0.323 120.077 120.400 0.001 0.000 2.398 210 D HA 0.192 4.832 4.640 -0.000 0.000 0.210 210 D C 1.605 177.906 176.300 0.001 0.000 1.094 210 D CA 0.590 54.590 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 0.849 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 0.822 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 -0.574 119.928 120.500 0.002 0.000 2.127 212 R HA 0.226 4.566 4.340 -0.000 0.000 0.217 212 R C 0.835 177.137 176.300 0.003 0.000 1.074 212 R CA 0.852 56.953 56.100 0.002 0.000 0.991 212 R CB 0.146 30.447 30.300 0.002 0.000 0.895 212 R HN 0.306 nan 8.270 nan 0.000 0.450 213 K N 1.141 121.543 120.400 0.003 0.000 2.292 213 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 213 K C -1.323 175.280 176.600 0.004 0.000 0.940 213 K CA -0.601 55.688 56.287 0.003 0.000 0.811 213 K CB 2.249 34.750 32.500 0.002 0.000 1.120 213 K HN 0.100 nan 8.250 nan 0.000 0.428 214 I N 1.565 122.138 120.570 0.004 0.000 2.787 214 I HA 0.327 4.497 4.170 -0.000 0.000 0.294 214 I C -2.091 174.028 176.117 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 39.794 38.000 0.006 0.000 1.313 214 I HN 0.562 nan 8.210 nan 0.000 0.431 215 K N 4.672 125.075 120.400 0.004 0.000 2.502 215 K HA 0.742 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 2.465 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 0.992 115.544 114.554 -0.003 0.000 2.909 216 T HA 0.803 5.153 4.350 -0.000 0.000 0.299 216 T C -1.539 173.145 174.700 -0.026 0.000 1.073 216 T CA -0.763 61.332 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 1.699 124.493 122.820 -0.042 0.000 2.604 217 A HA 0.765 5.085 4.320 -0.000 0.000 0.295 217 A C -1.349 176.149 177.584 -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 0.613 120.622 120.200 -0.319 0.000 2.179 218 E HA 0.672 5.022 4.350 -0.000 0.000 0.275 218 E C -1.595 174.716 176.600 -0.482 0.000 0.945 218 E CA -0.499 55.647 56.400 -0.423 0.000 0.792 218 E CB 0.992 30.315 29.700 -0.628 0.000 1.125 218 E HN 0.461 nan 8.360 nan 0.000 0.397 219 I N 3.616 124.062 120.570 -0.206 0.000 2.534 219 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 219 I C -0.934 175.154 176.117 -0.047 0.000 1.077 219 I CA -0.775 60.474 61.300 -0.085 0.000 1.051 219 I CB 1.915 39.926 38.000 0.019 0.000 1.234 219 I HN 0.384 nan 8.210 nan 0.000 0.425 220 N N 6.580 125.298 118.700 0.030 0.000 2.421 220 N HA 0.705 5.445 4.740 -0.000 0.000 0.285 220 N C -0.899 174.537 175.510 -0.124 0.000 1.027 220 N CA -0.465 52.587 53.050 0.003 0.000 0.918 220 N CB 1.618 40.160 38.487 0.092 0.000 1.152 220 N HN 0.618 nan 8.380 nan 0.000 0.485 221 I N -1.255 119.214 120.570 -0.168 0.000 2.608 221 I HA 0.627 4.797 4.170 -0.000 0.000 0.295 221 I C -1.262 174.808 176.117 -0.079 0.000 1.049 221 I CA -1.229 59.929 61.300 -0.236 0.000 1.063 221 I CB 2.014 39.714 38.000 -0.499 0.000 1.248 221 I HN 0.161 nan 8.210 nan 0.000 0.424 222 L N 6.389 127.577 121.223 -0.057 0.000 2.333 222 L HA 0.555 4.895 4.340 -0.000 0.000 0.280 222 L C -0.839 176.042 176.870 0.019 0.000 1.004 222 L CA -0.462 54.378 54.840 -0.000 0.000 0.820 222 L CB 1.797 43.853 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 0.206 4.326 4.120 -0.000 0.000 0.264 223 V C -0.116 176.002 176.094 0.040 0.000 1.049 223 V CA -0.398 61.943 62.300 0.068 0.000 0.932 223 V CB 0.738 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 3.909 124.322 120.400 0.022 0.000 2.468 224 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 224 D C 1.210 177.515 176.300 0.010 0.000 1.155 224 D CA 0.084 54.092 54.000 0.014 0.000 0.924 224 D CB 1.517 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 1.982 116.543 114.554 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 1.114 63.217 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 0.243 nan 8.240 nan 0.000 0.466 226 V N 1.848 121.763 119.914 0.002 0.000 2.407 226 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 226 V C 1.846 177.940 176.094 -0.000 0.000 1.055 226 V CA 1.921 64.222 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 -0.904 117.796 118.700 0.000 0.000 2.230 227 N HA 0.090 4.830 4.740 -0.000 0.000 0.202 227 N C 0.222 175.731 175.510 -0.002 0.000 1.119 227 N CA 0.308 53.358 53.050 0.000 0.000 0.851 227 N CB 0.515 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 1.109 116.806 115.700 -0.006 0.000 3.631 228 S HA -0.166 4.304 4.470 -0.000 0.000 0.366 228 S C -0.393 174.202 174.600 -0.008 0.000 0.993 228 S CA 0.992 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 -1.018 119.181 120.200 -0.001 0.000 2.445 229 E HA 0.738 5.088 4.350 -0.000 0.000 0.273 229 E C -0.909 175.698 176.600 0.012 0.000 0.961 229 E CA -0.968 55.436 56.400 0.007 0.000 0.807 229 E CB 2.194 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 2.260 122.189 119.914 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 -0.444 61.868 62.300 0.020 0.000 0.867 230 V CB 0.984 32.827 31.823 0.034 0.000 1.004 230 V HN 0.534 nan 8.190 nan 0.000 0.426 231 I N 6.557 127.121 120.570 -0.009 0.000 2.472 231 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 231 I C 0.427 176.506 176.117 -0.064 0.000 1.016 231 I CA 0.172 61.465 61.300 -0.012 0.000 1.348 231 I CB 1.867 39.863 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 0.521 nan 8.310 nan 0.000 0.482 233 S N 0.649 116.357 115.700 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 0.387 63.640 63.200 0.088 0.000 1.080 233 S HN 0.777 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 -0.965 175.749 176.600 0.189 0.000 1.015 234 E CA -0.471 56.001 56.400 0.120 0.000 0.823 234 E CB 0.623 30.378 29.700 0.092 0.000 1.081 234 E HN 0.693 nan 8.360 nan 0.000 0.396 235 Y N 1.286 121.603 120.300 0.027 0.000 2.840 235 Y HA 0.612 5.162 4.550 0.000 0.000 0.324 235 Y C -0.028 175.885 175.900 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 -0.222 122.695 122.820 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 52.780 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 0.978 nan 8.150 nan 0.000 0.516 237 V N 0.275 120.194 119.914 0.010 0.000 2.572 237 V HA 0.434 4.554 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 -0.001 0.000 1.055 237 V CB 1.048 32.879 31.823 0.014 0.000 0.969 237 V HN 0.581 nan 8.190 nan 0.000 0.482 238 M N 6.046 125.647 119.600 0.001 0.000 2.386 238 M HA 0.595 5.075 4.480 -0.000 0.000 0.293 238 M C -0.642 175.661 176.300 0.004 0.000 1.120 238 M CA -0.448 54.855 55.300 0.006 0.000 0.909 238 M CB 2.829 35.433 32.600 0.005 0.000 1.661 238 M HN 0.546 nan 8.290 nan 0.000 0.452 239 R N 1.005 121.508 120.500 0.006 0.000 2.837 239 R HA 0.765 5.105 4.340 -0.000 0.000 0.271 239 R C -0.327 175.977 176.300 0.006 0.000 0.993 239 R CA -0.791 55.312 56.100 0.005 0.000 0.931 239 R CB 2.481 32.785 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 1.176 177.273 176.094 0.004 0.000 1.252 240 V CA 1.039 63.342 62.300 0.005 0.000 1.279 240 V CB 0.862 32.687 31.823 0.004 0.000 1.118 240 V HN 0.968 nan 8.190 nan 0.000 0.504 241 G N 2.303 111.105 108.800 0.004 0.000 3.496 241 G HA2 0.064 4.024 3.960 -0.000 0.000 0.273 241 G HA3 0.064 4.024 3.960 -0.000 0.000 0.273 241 G C 0.127 175.028 174.900 0.003 0.000 1.279 241 G CA -0.284 44.818 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 0.715 176.227 175.510 0.003 0.000 1.184 242 N CA -0.282 52.770 53.050 0.003 0.000 0.943 242 N CB 1.403 39.892 38.487 0.004 0.000 1.080 242 N HN 0.192 nan 8.380 nan 0.000 0.477 243 E N 1.109 121.311 120.200 0.002 0.000 2.160 243 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 243 E C -0.085 176.516 176.600 0.003 0.000 0.991 243 E CA 1.012 57.414 56.400 0.002 0.000 0.810 243 E CB 0.220 29.921 29.700 0.001 0.000 0.742 243 E HN 0.648 nan 8.360 nan 0.000 0.466 244 T N -0.202 114.354 114.554 0.003 0.000 2.906 244 T HA 0.195 4.545 4.350 -0.000 0.000 0.295 244 T C -0.281 174.422 174.700 0.005 0.000 1.061 244 T CA -0.704 61.398 62.100 0.003 0.000 1.000 244 T CB 1.719 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 0.874 121.077 120.200 0.005 0.000 2.438 245 E HA 0.063 4.413 4.350 -0.000 0.000 0.192 245 E C 0.876 177.480 176.600 0.007 0.000 1.110 245 E CA 0.460 56.864 56.400 0.007 0.000 0.893 245 E CB 0.004 29.708 29.700 0.007 0.000 0.990 245 E HN 0.621 nan 8.360 nan 0.000 0.490 246 E N -0.581 119.622 120.200 0.006 0.000 2.536 246 E HA 0.009 4.359 4.350 -0.000 0.000 0.220 246 E C -0.148 176.455 176.600 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 1.405 121.807 120.400 0.004 0.000 2.358 247 D HA -0.003 4.637 4.640 -0.000 0.000 0.258 247 D C 0.443 176.745 176.300 0.003 0.000 1.223 247 D CA 0.255 54.257 54.000 0.003 0.000 0.886 247 D CB 1.144 41.945 40.800 0.002 0.000 1.120 247 D HN -0.100 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 1.320 177.919 176.600 -0.000 0.000 0.988 248 E CA 0.597 56.998 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 -2.091 118.478 120.570 -0.002 0.000 4.235 249 I HA -0.379 3.791 4.170 -0.000 0.000 0.088 249 I C 0.273 176.387 176.117 -0.006 0.000 0.530 249 I CA 1.006 62.305 61.300 -0.002 0.000 1.179 249 I CB -0.862 37.138 38.000 -0.000 0.000 1.046 249 I HN 0.219 nan 8.210 nan 0.000 0.176 250 A N 1.173 123.988 122.820 -0.008 0.000 2.555 250 A HA 0.724 5.044 4.320 -0.000 0.000 0.297 250 A C -1.003 176.569 177.584 -0.021 0.000 1.060 250 A CA -0.529 51.498 52.037 -0.016 0.000 0.710 250 A CB 1.263 20.255 19.000 -0.014 0.000 1.282 250 A HN 0.173 nan 8.150 nan 0.000 0.399 251 N N 0.832 119.512 118.700 -0.033 0.000 2.362 251 N HA 0.669 5.409 4.740 -0.000 0.000 0.298 251 N C -1.343 174.122 175.510 -0.075 0.000 1.048 251 N CA -0.193 52.834 53.050 -0.038 0.000 0.858 251 N CB 1.810 40.278 38.487 -0.033 0.000 1.218 251 N HN 0.511 nan 8.380 nan 0.000 0.488 252 I N 1.441 121.964 120.570 -0.079 0.000 2.406 252 I HA 0.557 4.727 4.170 -0.000 0.000 0.290 252 I C 0.053 176.051 176.117 -0.199 0.000 0.999 252 I CA -0.557 60.637 61.300 -0.177 0.000 1.124 252 I CB 1.696 39.618 38.000 -0.130 0.000 1.289 252 I HN 0.447 nan 8.210 nan 0.000 0.441 253 A N 5.375 127.973 122.820 -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 51.439 52.037 -0.257 0.000 0.743 253 A CB 1.110 20.036 19.000 -0.124 0.000 1.323 253 A HN 0.436 nan 8.150 nan 0.000 0.415 254 F N 0.241 120.163 119.950 -0.047 0.000 2.588 254 F HA 0.771 5.298 4.527 0.000 0.000 0.314 254 F C 0.649 176.415 175.800 -0.057 0.000 1.069 254 F CA 0.316 58.279 58.000 -0.061 0.000 0.931 254 F CB 2.704 41.673 39.000 -0.052 0.000 1.260 254 F HN 0.955 nan 8.300 nan 0.000 0.465 255 S N 0.631 116.394 115.700 0.105 0.000 2.656 255 S HA 0.650 5.120 4.470 -0.000 0.000 0.265 255 S C -1.816 172.785 174.600 0.001 0.000 1.132 255 S CA -1.038 57.185 58.200 0.038 0.000 0.819 255 S CB 0.864 64.064 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 -0.490 175.611 176.117 -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 39.550 38.000 -0.050 0.000 1.343 256 I HN 0.520 nan 8.210 nan 0.000 0.458 257 K N 5.982 126.372 120.400 -0.016 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 55.582 56.287 -0.007 0.000 0.801 257 K CB 1.822 34.305 32.500 -0.028 0.000 1.139 257 K HN 0.530 nan 8.250 nan 0.000 0.424 258 E N 2.232 122.450 120.200 0.031 0.000 2.586 258 E HA -0.332 4.018 4.350 -0.000 0.000 0.259 258 E C -0.546 176.130 176.600 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 28.530 29.700 0.068 0.000 1.335 258 E HN 0.836 nan 8.360 nan 0.000 0.411 259 N N -2.630 116.080 118.700 0.017 0.000 2.878 259 N HA -0.203 4.537 4.740 -0.000 0.000 0.247 259 N C -1.052 174.269 175.510 -0.315 0.000 1.021 259 N CA 1.520 54.480 53.050 -0.151 0.000 0.873 259 N CB -1.132 37.251 38.487 -0.173 0.000 1.128 259 N HN 0.368 nan 8.380 nan 0.000 0.571 260 Y N 0.156 120.343 120.300 -0.189 0.000 2.335 260 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 260 Y C 0.592 176.363 175.900 -0.215 0.000 0.977 260 Y CA -0.655 57.335 58.100 -0.183 0.000 1.114 260 Y CB 1.409 39.809 38.460 -0.100 0.000 1.182 260 Y HN -0.228 nan 8.280 nan 0.000 0.463 261 V N 4.175 123.950 119.914 -0.232 0.000 2.557 261 V HA 0.067 4.187 4.120 -0.000 0.000 0.301 261 V C 0.141 176.098 176.094 -0.228 0.000 1.026 261 V CA 0.589 62.700 62.300 -0.315 0.000 1.137 261 V CB 0.008 31.382 31.823 -0.747 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 0.669 5.019 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 1.773 70.577 68.868 -0.107 0.000 1.018 262 T HN 0.910 nan 8.240 nan 0.000 0.451 263 A N 2.302 124.969 122.820 -0.255 0.000 2.274 263 A HA 0.665 4.985 4.320 -0.000 0.000 0.309 263 A C 0.177 177.491 177.584 -0.450 0.000 1.226 263 A CA -0.507 51.206 52.037 -0.540 0.000 0.853 263 A CB 0.266 18.988 19.000 -0.463 0.000 1.146 263 A HN 0.701 nan 8.150 nan 0.000 0.518 264 T N 3.684 117.956 114.554 -0.471 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 0.177 62.094 62.100 -0.305 0.000 0.951 264 T CB 0.037 68.773 68.868 -0.219 0.000 0.933 264 T HN 0.457 nan 8.240 nan 0.000 0.447 265 I N 3.624 124.061 120.570 -0.222 0.000 2.378 265 I HA 0.471 4.641 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 -0.512 60.690 61.300 -0.163 0.000 1.154 265 I CB 1.579 39.493 38.000 -0.143 0.000 1.315 265 I HN 0.615 nan 8.210 nan 0.000 0.448 266 S N 3.703 119.353 115.700 -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 0.169 115.853 115.700 -0.026 0.000 2.537 267 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 267 S C 0.458 175.050 174.600 -0.013 0.000 1.148 267 S CA -0.483 57.706 58.200 -0.017 0.000 0.868 267 S CB 1.375 64.568 63.200 -0.012 0.000 1.115 267 S HN 0.679 nan 8.310 nan 0.000 0.461 268 S N 1.604 117.298 115.700 -0.010 0.000 2.357 268 S HA 0.031 4.501 4.470 -0.000 0.000 0.221 268 S C 0.757 175.354 174.600 -0.005 0.000 1.031 268 S CA 0.972 59.167 58.200 -0.007 0.000 0.982 268 S CB -0.427 62.769 63.200 -0.006 0.000 0.853 268 S HN 0.871 nan 8.310 nan 0.000 0.458 269 T N 3.350 117.902 114.554 -0.004 0.000 2.933 269 T HA 0.167 4.517 4.350 -0.000 0.000 0.306 269 T C 0.048 174.747 174.700 -0.001 0.000 1.045 269 T CA 0.049 62.148 62.100 -0.002 0.000 1.143 269 T CB 0.420 69.288 68.868 -0.001 0.000 1.003 269 T HN -0.035 nan 8.240 nan 0.000 0.540 270 V N 2.688 122.601 119.914 -0.000 0.000 2.686 270 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 270 V C 1.356 177.452 176.094 0.002 0.000 1.057 270 V CA 0.206 62.506 62.300 0.000 0.000 1.012 270 V CB 0.932 32.755 31.823 -0.000 0.000 1.006 270 V HN 1.226 nan 8.190 nan 0.000 0.477 271 G N 3.801 112.604 108.800 0.004 0.000 2.176 271 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.252 271 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.252 271 G C -0.004 174.901 174.900 0.008 0.000 1.024 271 G CA -0.246 44.858 45.100 0.006 0.000 0.755 271 G HN 0.393 nan 8.290 nan 0.000 0.507 272 M N 0.001 119.607 119.600 0.010 0.000 2.211 272 M HA 0.397 4.877 4.480 -0.000 0.000 0.356 272 M C 1.020 177.334 176.300 0.024 0.000 1.216 272 M CA 0.119 55.426 55.300 0.013 0.000 1.134 272 M CB 0.883 33.488 32.600 0.009 0.000 1.564 272 M HN 0.270 nan 8.290 nan 0.000 0.463 273 R N 1.177 121.693 120.500 0.027 0.000 2.668 273 R HA 0.824 5.164 4.340 -0.000 0.000 0.279 273 R C -0.900 175.435 176.300 0.057 0.000 0.976 273 R CA -0.608 55.517 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 0.784 nan 8.270 nan 0.000 0.484 274 A N 1.246 124.126 122.820 0.099 0.000 2.414 274 A HA 0.616 4.936 4.320 -0.000 0.000 0.286 274 A C -1.097 176.604 177.584 0.196 0.000 1.073 274 A CA -0.594 51.513 52.037 0.117 0.000 0.727 274 A CB 1.570 20.626 19.000 0.094 0.000 1.215 274 A HN 0.725 nan 8.150 nan 0.000 0.430 275 A N 2.006 124.913 122.820 0.145 0.000 2.289 275 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 275 A C -0.407 177.300 177.584 0.204 0.000 1.208 275 A CA -0.297 51.844 52.037 0.173 0.000 0.845 275 A CB 0.418 19.472 19.000 0.089 0.000 1.125 275 A HN 1.259 nan 8.150 nan 0.000 0.517 276 V N 3.238 123.354 119.914 0.336 0.000 2.531 276 V HA 0.578 4.698 4.120 -0.000 0.000 0.301 276 V C -0.099 176.155 176.094 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 3.564 124.063 120.400 0.165 0.000 2.535 277 K HA 0.661 4.981 4.320 -0.000 0.000 0.250 277 K C -1.803 174.860 176.600 0.105 0.000 0.948 277 K CA -0.546 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 6.983 126.960 119.914 0.104 0.000 2.368 278 V HA 0.174 4.294 4.120 -0.000 0.000 0.266 278 V C 1.089 177.195 176.094 0.021 0.000 1.045 278 V CA -0.361 61.980 62.300 0.069 0.000 0.899 278 V CB 0.677 32.549 31.823 0.082 0.000 1.006 278 V HN 0.776 nan 8.190 nan 0.000 0.470 279 I N 1.928 122.503 120.570 0.007 0.000 3.883 279 I HA 0.736 4.906 4.170 -0.000 0.000 0.326 279 I C 0.605 176.702 176.117 -0.032 0.000 1.283 279 I CA 0.141 61.437 61.300 -0.006 0.000 1.161 279 I CB 0.326 38.331 38.000 0.007 0.000 1.012 279 I HN 0.527 nan 8.210 nan 0.000 0.421 280 A N 1.010 123.792 122.820 -0.064 0.000 2.599 280 A HA 0.723 5.043 4.320 -0.000 0.000 0.294 280 A C -0.363 177.117 177.584 -0.173 0.000 1.055 280 A CA 0.058 52.039 52.037 -0.094 0.000 0.683 280 A CB 1.067 20.038 19.000 -0.048 0.000 1.278 280 A HN 0.335 nan 8.150 nan 0.000 0.412 281 T N -1.281 113.136 114.554 -0.227 0.000 2.843 281 T HA 0.762 5.112 4.350 -0.000 0.000 0.302 281 T C -0.941 173.660 174.700 -0.165 0.000 1.232 281 T CA -0.548 61.349 62.100 -0.338 0.000 1.009 281 T CB 1.860 70.191 68.868 -0.895 0.000 1.254 281 T HN 1.151 nan 8.240 nan 0.000 0.504 282 Q N 0.432 120.184 119.800 -0.081 0.000 2.271 282 Q HA 0.545 4.885 4.340 -0.000 0.000 0.268 282 Q C -1.761 174.285 176.000 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 0.761 nan 8.270 nan 0.000 0.431 283 K N 5.027 125.479 120.400 0.087 0.000 2.376 283 K HA 0.438 4.758 4.320 -0.000 0.000 0.257 283 K C -0.970 175.645 176.600 0.025 0.000 0.939 283 K CA -0.635 55.692 56.287 0.067 0.000 0.809 283 K CB 1.047 33.585 32.500 0.064 0.000 1.121 283 K HN 0.680 nan 8.250 nan 0.000 0.425 284 I N 4.340 124.918 120.570 0.013 0.000 2.505 284 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 284 I C 1.013 177.126 176.117 -0.007 0.000 1.104 284 I CA 0.133 61.435 61.300 0.003 0.000 1.387 284 I CB 0.847 38.849 38.000 0.003 0.000 1.404 284 I HN 0.815 nan 8.210 nan 0.000 0.528 285 G N 5.800 114.594 108.800 -0.009 0.000 2.882 285 G HA2 0.504 4.464 3.960 -0.000 0.000 0.164 285 G HA3 0.504 4.464 3.960 -0.000 0.000 0.164 285 G C -0.411 174.479 174.900 -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 1.006 120.907 119.914 -0.022 0.000 2.435 286 V HA 0.602 4.722 4.120 -0.000 0.000 0.290 286 V C 0.733 176.815 176.094 -0.020 0.000 1.030 286 V CA -0.789 61.499 62.300 -0.021 0.000 0.881 286 V CB 0.958 32.766 31.823 -0.025 0.000 0.983 286 V HN 0.932 nan 8.190 nan 0.000 0.445 287 A N 4.926 127.737 122.820 -0.015 0.000 2.546 287 A HA 0.418 4.738 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 -0.307 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