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_O 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 57.424 58.000 -0.013 0.000 1.071 2 F CB 0.576 39.579 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 -0.686 60.261 61.300 -0.587 0.000 1.218 3 I CB 0.935 38.751 38.000 -0.306 0.000 1.398 3 I HN 0.630 nan 8.210 nan 0.000 0.475 4 Q N 5.823 125.084 119.800 -0.897 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 -0.124 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 1.370 121.489 120.200 -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 54.098 56.400 -0.082 0.000 0.813 5 E CB 1.339 31.008 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 0.036 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 1.685 122.072 120.400 -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 4.699 125.071 120.400 -0.046 0.000 2.324 8 K HA 0.436 4.756 4.320 -0.000 0.000 0.253 8 K C -0.783 175.784 176.600 -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 34.023 32.500 -0.047 0.000 1.154 8 K HN 0.425 nan 8.250 nan 0.000 0.425 9 L N 3.181 124.379 121.223 -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 -1.193 53.623 54.840 -0.041 0.000 0.819 9 L CB 1.774 43.815 42.059 -0.030 0.000 1.323 9 L HN 0.481 nan 8.230 nan 0.000 0.425 10 I N 1.589 122.140 120.570 -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 5.747 126.144 120.400 -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 0.446 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 -0.069 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 0.410 109.213 108.800 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 -1.573 118.633 120.200 0.008 0.000 3.834 14 E HA 0.574 4.924 4.350 -0.000 0.000 0.318 14 E C 1.196 177.803 176.600 0.011 0.000 0.680 14 E CA -0.549 55.857 56.400 0.011 0.000 1.860 14 E CB 0.825 30.534 29.700 0.013 0.000 2.061 14 E HN 0.001 nan 8.360 nan 0.000 0.447 15 I N -0.845 119.734 120.570 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 1.447 110.253 108.800 0.010 0.000 3.210 16 G HA2 0.110 4.070 3.960 -0.000 0.000 0.220 16 G HA3 0.110 4.070 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 -1.834 116.871 118.700 0.009 0.000 2.145 17 N HA 0.426 5.166 4.740 -0.000 0.000 0.219 17 N C 0.342 175.858 175.510 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 -0.856 176.739 177.584 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 20.438 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 0.286 4.756 4.470 -0.000 0.000 0.287 19 S C 1.669 176.282 174.600 0.022 0.000 1.248 19 S CA 0.872 59.081 58.200 0.015 0.000 1.089 19 S CB 0.047 63.253 63.200 0.009 0.000 0.900 19 S HN 0.996 nan 8.310 nan 0.000 0.496 20 T N 4.766 119.335 114.554 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 2.181 111.003 108.800 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 1.878 47.004 45.100 0.042 0.000 0.769 21 G HN 0.699 nan 8.290 nan 0.000 0.610 22 D N 0.258 120.690 120.400 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 0.947 121.567 120.570 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 -0.368 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 -1.350 119.927 121.223 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 1.301 56.192 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 1.470 121.426 119.950 0.009 0.000 2.113 25 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 25 F C 2.141 177.947 175.800 0.010 0.000 1.103 25 F CA 1.701 59.707 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 0.021 120.485 120.400 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 1.101 109.860 108.800 -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 1.425 46.480 45.100 -0.075 0.000 0.767 28 G HN 0.466 nan 8.290 nan 0.000 0.571 29 N N 0.397 118.959 118.700 -0.230 0.000 2.104 29 N HA -0.049 4.691 4.740 -0.000 0.000 0.190 29 N C 2.163 177.599 175.510 -0.122 0.000 1.024 29 N CA 1.248 54.162 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 0.267 120.602 120.400 -0.108 0.000 2.057 30 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 30 K C 1.925 178.469 176.600 -0.094 0.000 1.050 30 K CA 0.857 57.095 56.287 -0.082 0.000 0.935 30 K CB -0.164 32.293 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 -0.327 3.843 4.170 -0.000 0.000 0.243 31 I C 1.799 177.882 176.117 -0.056 0.000 1.085 31 I CA 1.480 62.705 61.300 -0.126 0.000 1.347 31 I CB -0.451 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 -0.131 118.585 118.700 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 54.443 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 1.037 116.747 115.700 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 -0.246 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 1.058 55.005 54.000 -0.087 0.000 0.827 34 D CB -0.551 40.092 40.800 -0.261 0.000 0.966 34 D HN 0.421 nan 8.370 nan 0.000 0.456 35 F N 1.219 121.219 119.950 0.083 0.000 2.216 35 F HA -0.046 4.481 4.527 0.000 0.000 0.300 35 F C 2.113 177.996 175.800 0.139 0.000 1.085 35 F CA 0.689 58.774 58.000 0.142 0.000 1.326 35 F CB -0.876 38.165 39.000 0.068 0.000 1.027 35 F HN 0.024 nan 8.300 nan 0.000 0.497 36 N N -0.307 118.516 118.700 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 0.728 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 1.392 124.345 122.820 0.222 0.000 1.877 37 A HA -0.110 4.210 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 1.030 53.233 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 -2.252 118.407 120.570 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 1.530 62.899 61.300 0.115 0.000 1.342 38 I CB -0.590 37.571 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 2.229 178.080 175.900 -0.082 0.000 1.156 39 Y CA 1.917 60.032 58.100 0.025 0.000 1.182 39 Y CB -0.756 37.688 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 0.001 4.741 4.740 -0.000 0.000 0.182 40 N C 1.639 177.100 175.510 -0.083 0.000 1.076 40 N CA 0.635 53.619 53.050 -0.109 0.000 0.908 40 N CB -0.037 38.277 38.487 -0.287 0.000 0.967 40 N HN 0.306 nan 8.380 nan 0.000 0.449 41 A N -0.532 122.162 122.820 -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 -0.892 119.042 119.950 -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 -0.035 0.000 1.107 42 F CA -0.382 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 -0.309 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 -0.918 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 53.819 54.000 -0.671 0.000 0.894 44 D CB 1.347 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 1.650 177.638 176.000 -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 0.670 121.164 120.500 -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 0.895 57.001 56.100 0.010 0.000 0.995 46 R CB 0.004 30.318 30.300 0.023 0.000 0.870 46 R HN 0.115 nan 8.270 nan 0.000 0.463 47 K N -0.187 120.192 120.400 -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 0.269 119.833 119.600 -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 -0.782 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 0.184 4.504 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 -0.170 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 -0.701 119.201 119.914 -0.020 0.000 2.409 50 V HA 0.553 4.673 4.120 -0.000 0.000 0.290 50 V C 0.747 176.821 176.094 -0.033 0.000 1.017 50 V CA -0.101 62.187 62.300 -0.021 0.000 0.841 50 V CB 0.478 32.290 31.823 -0.019 0.000 1.003 50 V HN 1.066 nan 8.190 nan 0.000 0.426 51 A N 5.199 128.002 122.820 -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 1.093 53.108 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 -2.826 115.843 118.700 -0.052 0.000 2.740 52 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 52 N C 1.120 176.563 175.510 -0.112 0.000 1.062 52 N CA 2.119 55.125 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 -1.635 107.104 108.800 -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 0.413 175.232 174.900 -0.135 0.000 1.008 53 G CA 1.359 46.387 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 0.842 175.496 174.700 -0.077 0.000 1.020 54 T CA 0.270 62.300 62.100 -0.116 0.000 0.994 54 T CB 2.442 71.241 68.868 -0.115 0.000 1.180 54 T HN 2.276 nan 8.240 nan 0.000 0.566 55 G N -0.648 108.110 108.800 -0.070 0.000 2.566 55 G HA2 0.356 4.316 3.960 -0.000 0.000 0.599 55 G HA3 0.356 4.316 3.960 -0.000 0.000 0.599 55 G C 0.682 175.557 174.900 -0.041 0.000 1.292 55 G CA -0.158 44.913 45.100 -0.048 0.000 0.922 55 G HN 1.474 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 1.685 179.258 177.584 -0.017 0.000 1.163 56 A CA 2.638 54.662 52.037 -0.022 0.000 0.646 56 A CB -0.145 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 0.828 177.119 176.300 -0.014 0.000 1.198 57 D CA 0.472 54.467 54.000 -0.008 0.000 0.830 57 D CB -0.171 40.628 40.800 -0.002 0.000 1.014 57 D HN 0.304 nan 8.370 nan 0.000 0.496 58 G N -0.194 108.589 108.800 -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 0.021 174.909 174.900 -0.019 0.000 1.237 58 G CA -0.521 44.554 45.100 -0.042 0.000 0.946 58 G HN 0.224 nan 8.290 nan 0.000 0.522 59 Q N -0.900 118.886 119.800 -0.023 0.000 2.386 59 Q HA 0.331 4.671 4.340 -0.000 0.000 0.282 59 Q C 0.236 176.358 176.000 0.204 0.000 1.050 59 Q CA 0.620 56.463 55.803 0.067 0.000 0.918 59 Q CB 0.890 29.675 28.738 0.079 0.000 1.266 59 Q HN 0.541 nan 8.270 nan 0.000 0.423 60 I N -2.103 118.596 120.570 0.214 0.000 2.969 60 I HA 0.459 4.629 4.170 -0.000 0.000 0.307 60 I C -0.855 175.289 176.117 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 0.017 61.225 61.300 -0.154 0.000 1.333 61 I CB -0.495 37.321 38.000 -0.307 0.000 1.415 61 I HN 0.554 nan 8.210 nan 0.000 0.502 62 H N 4.805 123.868 119.070 -0.012 0.000 2.668 62 H HA 0.301 4.857 4.556 -0.000 0.000 0.303 62 H C 1.160 176.457 175.328 -0.053 0.000 1.074 62 H CA -0.139 55.928 56.048 0.032 0.000 1.406 62 H CB 1.267 31.137 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 2.135 179.711 177.584 -0.014 0.000 1.164 63 A CA 1.724 53.719 52.037 -0.070 0.000 0.644 63 A CB -0.701 18.265 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 0.962 63.136 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 0.388 109.297 108.800 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 -1.065 173.983 174.900 0.246 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 -0.961 119.317 120.300 -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 -1.113 56.918 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 -0.249 175.491 175.900 -0.267 0.000 0.960 67 Y CA -1.052 56.874 58.100 -0.289 0.000 1.164 67 Y CB 1.183 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 2.675 122.439 119.800 -0.059 0.000 2.364 68 Q HA 0.153 4.493 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 -0.237 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 3.007 123.278 120.400 -0.215 0.000 2.292 69 K HA 0.303 4.623 4.320 -0.000 0.000 0.270 69 K C -0.536 175.944 176.600 -0.201 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 0.013 0.000 1.166 69 K HN 0.389 nan 8.250 nan 0.000 0.458 70 H N -0.524 118.611 119.070 0.108 0.000 2.651 70 H HA 0.401 4.957 4.556 0.000 0.000 0.353 70 H C 0.157 175.452 175.328 -0.055 0.000 1.178 70 H CA -0.753 55.239 56.048 -0.092 0.000 1.224 70 H CB 1.846 31.329 29.762 -0.465 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 1.340 175.986 174.600 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 64.122 63.200 0.040 0.000 1.012 71 S HN 0.396 nan 8.310 nan 0.000 0.550 72 I N 1.822 122.473 120.570 0.136 0.000 2.163 72 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 72 I C 2.973 179.156 176.117 0.110 0.000 1.085 72 I CA 2.276 63.677 61.300 0.168 0.000 1.347 72 I CB -1.328 36.736 38.000 0.106 0.000 1.044 72 I HN 0.994 nan 8.210 nan 0.000 0.408 73 T N -1.936 112.649 114.554 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 1.382 63.495 62.100 0.023 0.000 1.131 73 T CB -0.564 68.311 68.868 0.012 0.000 0.871 73 T HN 0.467 nan 8.240 nan 0.000 0.479 74 E N 0.073 120.234 120.200 -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 0.723 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 1.934 177.817 175.900 -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 -0.434 122.441 122.820 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 1.402 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 -1.788 112.779 114.554 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 -2.316 59.788 62.100 0.006 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 -0.157 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 4.812 124.744 119.914 0.031 0.000 2.686 79 V HA 0.122 4.242 4.120 -0.000 0.000 0.295 79 V C 0.919 177.044 176.094 0.053 0.000 1.057 79 V CA -0.338 61.996 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 2.315 122.748 120.400 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 -0.192 56.125 56.287 0.050 0.000 0.940 80 K CB 1.529 34.034 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 0.106 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 0.453 32.399 31.823 0.205 0.000 0.982 81 V HN 1.005 nan 8.190 nan 0.000 0.485 82 G N 2.256 111.104 108.800 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 -1.498 113.031 114.554 -0.041 0.000 2.882 83 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 83 T C 0.131 174.643 174.700 -0.314 0.000 1.014 83 T CA -0.315 61.691 62.100 -0.156 0.000 1.049 83 T CB 2.089 70.910 68.868 -0.079 0.000 1.001 83 T HN 0.451 nan 8.240 nan 0.000 0.525 84 R N 0.865 121.041 120.500 -0.540 0.000 2.599 84 R HA 0.440 4.780 4.340 -0.000 0.000 0.295 84 R C -0.743 175.158 176.300 -0.665 0.000 0.963 84 R CA -0.856 54.908 56.100 -0.560 0.000 0.883 84 R CB 1.376 31.228 30.300 -0.746 0.000 1.171 84 R HN 0.758 nan 8.270 nan 0.000 0.450 85 H N 0.819 119.881 119.070 -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 32.421 29.762 0.107 0.000 1.636 85 H HN 0.436 nan 8.280 nan 0.000 0.531 86 D N 3.641 124.198 120.400 0.263 0.000 2.454 86 D HA 0.142 4.782 4.640 -0.000 0.000 0.225 86 D C -0.009 176.397 176.300 0.177 0.000 1.081 86 D CA -0.448 53.639 54.000 0.145 0.000 0.864 86 D CB 0.560 41.381 40.800 0.034 0.000 1.040 86 D HN 0.313 nan 8.370 nan 0.000 0.517 87 I N 2.569 123.245 120.570 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 -0.083 61.301 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 3.988 124.436 120.400 0.078 0.000 2.469 88 D HA 0.223 4.862 4.640 -0.000 0.000 0.251 88 D C 0.328 176.644 176.300 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 0.064 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 -0.181 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 2.206 117.899 115.700 -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 1.888 60.080 58.200 -0.013 0.000 1.018 90 S CB -1.439 61.759 63.200 -0.003 0.000 0.876 90 S HN 0.744 nan 8.310 nan 0.000 0.448 91 T N -1.740 112.815 114.554 0.003 0.000 3.057 91 T HA 0.480 4.830 4.350 -0.000 0.000 0.254 91 T C 0.359 175.059 174.700 -0.000 0.000 1.094 91 T CA 0.277 62.380 62.100 0.004 0.000 1.088 91 T CB 0.112 68.987 68.868 0.012 0.000 0.934 91 T HN 0.623 nan 8.240 nan 0.000 0.497 92 V N -0.190 119.722 119.914 -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 33.249 31.823 -0.001 0.000 1.234 92 V HN 0.537 nan 8.190 nan 0.000 0.453 93 G N 2.917 111.698 108.800 -0.031 0.000 2.491 93 G HA2 0.516 4.476 3.960 -0.000 0.000 0.238 93 G HA3 0.516 4.476 3.960 -0.000 0.000 0.238 93 G C -0.205 174.666 174.900 -0.048 0.000 1.277 93 G CA 0.436 45.507 45.100 -0.049 0.000 0.851 93 G HN 1.793 nan 8.290 nan 0.000 0.573 94 V N -0.572 119.298 119.914 -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 60.783 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 2.833 123.148 120.400 -0.143 0.000 2.221 95 K HA 0.810 5.130 4.320 -0.000 0.000 0.258 95 K C -1.607 174.852 176.600 -0.236 0.000 0.944 95 K CA -0.631 55.550 56.287 -0.177 0.000 0.823 95 K CB 2.117 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 5.595 125.335 119.914 -0.289 0.000 2.604 96 V HA 0.485 4.605 4.120 -0.000 0.000 0.305 96 V C -0.425 175.568 176.094 -0.168 0.000 1.043 96 V CA -0.858 61.268 62.300 -0.289 0.000 0.888 96 V CB 1.682 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 5.196 125.679 120.570 -0.146 0.000 2.354 98 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 98 I C 0.527 176.598 176.117 -0.077 0.000 0.989 98 I CA -0.639 60.565 61.300 -0.160 0.000 1.188 98 I CB 1.408 39.159 38.000 -0.415 0.000 1.342 98 I HN 0.687 nan 8.210 nan 0.000 0.457 99 E N 6.848 127.059 120.200 0.019 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 0.958 121.570 120.500 0.186 0.000 2.583 100 R HA 0.073 4.413 4.340 -0.000 0.000 0.274 100 R C -0.070 176.412 176.300 0.304 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 2.356 111.362 108.800 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 44.531 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 1.988 123.104 121.223 -0.179 0.000 2.822 103 L HA -0.087 4.253 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 41.316 42.059 -0.102 0.000 1.269 103 L HN 0.902 nan 8.230 nan 0.000 0.476 104 G N 2.389 111.105 108.800 -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 0.337 120.670 120.400 -0.112 0.000 2.449 105 D HA 0.434 5.074 4.640 -0.000 0.000 0.236 105 D C 0.442 176.806 176.300 0.108 0.000 1.149 105 D CA 0.969 54.958 54.000 -0.018 0.000 0.878 105 D CB 1.375 42.155 40.800 -0.034 0.000 1.198 105 D HN 0.546 nan 8.370 nan 0.000 0.446 106 C N 1.786 121.217 119.300 0.218 0.000 2.994 106 C HA 0.701 5.161 4.460 -0.000 0.000 0.305 106 C C -1.336 173.801 174.990 0.246 0.000 1.251 106 C CA -0.290 58.900 59.018 0.288 0.000 1.478 106 C CB 1.265 29.106 27.740 0.169 0.000 1.922 106 C HN 0.340 nan 8.230 nan 0.000 0.472 107 V N 4.328 124.382 119.914 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 3.698 123.869 120.200 -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 0.112 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 1.761 121.867 119.950 0.260 0.000 2.546 109 F HA 0.523 5.050 4.527 -0.000 0.000 0.320 109 F C -0.052 175.800 175.800 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 2.934 110 I HA 0.330 4.500 4.170 -0.000 0.000 0.306 110 I C -0.976 175.122 176.117 -0.031 0.000 1.110 110 I CA -0.850 60.374 61.300 -0.127 0.000 1.019 110 I CB 2.238 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 1.137 119.798 118.700 -0.064 0.000 2.752 111 N HA 0.222 4.962 4.740 -0.000 0.000 0.260 111 N C 0.353 175.874 175.510 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 0.736 116.463 115.700 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 1.663 59.964 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 0.726 119.475 118.700 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 -0.191 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 0.984 175.564 174.900 -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 -1.013 114.519 115.700 -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 0.477 58.582 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 61.311 61.300 -0.122 0.000 1.424 116 I CB 0.135 38.063 38.000 -0.121 0.000 1.377 116 I HN 0.464 nan 8.210 nan 0.000 0.560 117 S N 4.121 119.773 115.700 -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 1.304 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 -0.757 119.132 119.914 -0.042 0.000 2.515 118 V HA -0.002 4.118 4.120 -0.000 0.000 0.250 118 V C 2.359 178.428 176.094 -0.041 0.000 1.058 118 V CA 2.202 64.477 62.300 -0.041 0.000 1.064 118 V CB -2.093 29.712 31.823 -0.030 0.000 0.675 118 V HN 1.155 nan 8.190 nan 0.000 0.461 119 T N -1.991 112.541 114.554 -0.037 0.000 3.014 119 T HA 0.055 4.405 4.350 -0.000 0.000 0.263 119 T C 0.955 175.632 174.700 -0.039 0.000 1.078 119 T CA 1.048 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 2.953 121.625 118.700 -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 -1.338 51.681 53.050 -0.050 0.000 0.860 120 N CB 1.882 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 33.406 31.700 -0.099 0.000 1.139 122 L N 0.668 121.790 121.223 -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 42.599 42.059 -0.276 0.000 1.218 122 L HN 0.323 nan 8.230 nan 0.000 0.424 123 T N 6.095 120.497 114.554 -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 -0.125 61.827 62.100 -0.246 0.000 1.019 123 T CB 1.074 69.836 68.868 -0.176 0.000 0.923 123 T HN 0.377 nan 8.240 nan 0.000 0.468 124 I N 3.072 123.441 120.570 -0.335 0.000 2.406 124 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 124 I C 0.006 175.959 176.117 -0.274 0.000 0.999 124 I CA -0.729 60.358 61.300 -0.355 0.000 1.124 124 I CB 2.012 39.721 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 5.714 128.359 122.820 -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 -0.195 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 3.133 123.656 120.570 -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 62.921 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 0.085 176.446 176.300 0.102 0.000 0.664 128 D CA 1.835 55.902 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 -0.679 115.123 115.700 0.169 0.000 2.611 129 S HA 0.730 5.200 4.470 -0.000 0.000 0.268 129 S C -1.345 173.374 174.600 0.198 0.000 1.156 129 S CA -0.966 57.310 58.200 0.128 0.000 0.817 129 S CB 1.451 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 1.327 121.970 120.570 0.122 0.000 2.406 130 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 130 I C 0.076 176.284 176.117 0.150 0.000 0.999 130 I CA -0.733 60.663 61.300 0.160 0.000 1.124 130 I CB 1.886 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 4.556 125.066 120.400 0.184 0.000 2.448 131 K HA 0.201 4.521 4.320 -0.000 0.000 0.278 131 K C 1.078 177.769 176.600 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 33.018 32.500 0.119 0.000 0.917 131 K HN 0.915 nan 8.250 nan 0.000 0.481 132 G N 1.680 110.543 108.800 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 -0.366 174.598 174.900 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 0.434 120.400 119.914 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 2.115 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 3.868 119.567 115.700 -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 0.445 58.641 58.200 -0.006 0.000 1.081 134 S CB 0.549 63.746 63.200 -0.005 0.000 1.009 134 S HN 1.564 nan 8.310 nan 0.000 0.502 135 G N 4.986 113.772 108.800 -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 -0.578 174.281 174.900 -0.068 0.000 1.161 135 G CA -0.713 44.363 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 1.447 39.854 38.487 -0.133 0.000 1.142 136 N HN 0.741 nan 8.380 nan 0.000 0.455 137 L N 1.639 122.716 121.223 -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 -0.327 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 1.360 33.105 31.823 -0.129 0.000 0.999 138 V HN 0.535 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 0.401 4.521 4.120 -0.000 0.000 0.275 139 V C 1.019 177.041 176.094 -0.120 0.000 1.036 139 V CA 0.154 62.359 62.300 -0.159 0.000 0.889 139 V CB 1.402 33.103 31.823 -0.202 0.000 0.985 139 V HN 1.004 nan 8.190 nan 0.000 0.459 140 T N -0.767 113.737 114.554 -0.082 0.000 3.145 140 T HA 0.153 4.503 4.350 -0.000 0.000 0.281 140 T C 0.593 175.263 174.700 -0.049 0.000 1.003 140 T CA 0.043 62.104 62.100 -0.066 0.000 0.901 140 T CB 0.397 69.234 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 2.411 141 S HA 0.430 4.900 4.470 -0.000 0.000 0.294 141 S C -2.446 172.136 174.600 -0.030 0.000 1.115 141 S CA -1.612 56.577 58.200 -0.019 0.000 1.071 141 S CB 0.371 63.570 63.200 -0.002 0.000 0.967 141 S HN 0.268 nan 8.310 nan 0.000 0.488 142 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 0.125 63.166 63.100 -0.098 0.000 0.780 142 P CB -0.027 31.600 31.700 -0.120 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 0.877 176.695 175.900 -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 0.381 nan 8.280 nan 0.000 0.537 144 S N -0.907 114.786 115.700 -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 2.918 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 0.916 121.292 120.400 -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 1.129 33.600 32.500 -0.049 0.000 1.111 145 K HN 0.553 nan 8.250 nan 0.000 0.431 146 V N 3.839 123.846 119.914 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 1.864 33.739 31.823 0.086 0.000 0.985 146 V HN 0.873 nan 8.190 nan 0.000 0.436 147 T N 6.268 120.988 114.554 0.277 0.000 2.812 147 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 147 T C -0.657 174.229 174.700 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 3.296 124.727 121.223 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 1.686 43.918 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 0.514 4.854 4.340 -0.000 0.000 0.283 149 R C -1.383 174.994 176.300 0.129 0.000 0.978 149 R CA -0.428 55.867 56.100 0.325 0.000 0.897 149 R CB 1.548 31.944 30.300 0.159 0.000 1.192 149 R HN 0.682 nan 8.270 nan 0.000 0.457 150 C N 7.199 126.264 119.300 -0.392 0.000 2.464 150 C HA 0.385 4.845 4.460 -0.000 0.000 0.370 150 C C 1.496 176.277 174.990 -0.349 0.000 1.267 150 C CA -0.647 57.881 59.018 -0.818 0.000 1.781 150 C CB -1.415 25.585 27.740 -1.234 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 -0.208 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 0.169 115.772 115.700 -0.162 0.000 2.581 152 S HA 0.371 4.841 4.470 -0.000 0.000 0.306 152 S C 0.029 174.549 174.600 -0.135 0.000 1.080 152 S CA 0.078 58.210 58.200 -0.113 0.000 0.925 152 S CB 0.969 64.131 63.200 -0.064 0.000 1.128 152 S HN 0.480 nan 8.310 nan 0.000 0.451 153 S N 3.845 119.479 115.700 -0.109 0.000 3.730 153 S HA 0.367 4.837 4.470 -0.000 0.000 0.218 153 S C 0.759 175.329 174.600 -0.052 0.000 1.053 153 S CA 0.950 59.095 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 2.144 122.516 120.400 -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 56.476 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 -1.868 116.823 118.700 -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 0.530 53.575 53.050 -0.007 0.000 1.227 155 N CB 0.033 38.517 38.487 -0.004 0.000 1.075 155 N HN 0.045 nan 8.380 nan 0.000 0.322 156 S N -0.458 115.243 115.700 0.003 0.000 2.641 156 S HA -0.003 4.467 4.470 -0.000 0.000 0.239 156 S C 0.125 174.734 174.600 0.014 0.000 0.972 156 S CA 1.009 59.215 58.200 0.010 0.000 0.954 156 S CB -1.096 62.110 63.200 0.010 0.000 0.767 156 S HN 0.607 nan 8.310 nan 0.000 0.539 157 T N -0.754 113.804 114.554 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 1.417 70.286 68.868 0.002 0.000 1.009 157 T HN -0.121 nan 8.240 nan 0.000 0.471 158 S N 4.255 119.970 115.700 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 -0.130 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 5.343 125.237 119.914 -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 2.192 123.524 121.300 0.054 0.000 2.799 160 W HA 0.649 5.309 4.660 -0.000 0.000 0.349 160 W C 0.006 176.588 176.519 0.104 0.000 1.100 160 W CA -0.483 56.907 57.345 0.075 0.000 1.174 160 W CB 1.202 30.712 29.460 0.082 0.000 1.427 160 W HN 0.431 nan 8.180 nan 0.000 0.547 161 N N 0.352 119.279 118.700 0.377 0.000 2.405 161 N HA 0.494 5.234 4.740 -0.000 0.000 0.285 161 N C -1.628 174.101 175.510 0.364 0.000 1.262 161 N CA -0.645 52.587 53.050 0.304 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 -1.630 118.738 120.300 0.113 0.000 2.638 162 Y HA 0.753 5.303 4.550 -0.000 0.000 0.339 162 Y C -0.878 175.065 175.900 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 1.615 117.349 115.700 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 65.166 63.200 0.006 0.000 1.056 163 S HN 1.058 nan 8.310 nan 0.000 0.481 164 I N 1.184 121.795 120.570 0.069 0.000 2.499 164 I HA 0.654 4.824 4.170 -0.000 0.000 0.288 164 I C -1.093 175.048 176.117 0.040 0.000 1.048 164 I CA -0.467 60.892 61.300 0.098 0.000 1.062 164 I CB 1.609 39.695 38.000 0.143 0.000 1.238 164 I HN 0.958 nan 8.210 nan 0.000 0.426 165 E N 3.885 124.100 120.200 0.026 0.000 2.416 165 E HA 0.558 4.908 4.350 -0.000 0.000 0.273 165 E C -1.086 175.498 176.600 -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 1.203 116.882 115.700 -0.035 0.000 2.545 166 S HA 0.127 4.597 4.470 -0.000 0.000 0.275 166 S C 0.926 175.425 174.600 -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 1.557 120.941 119.600 -0.359 0.000 2.200 167 M HA 0.060 4.540 4.480 -0.000 0.000 0.265 167 M C -0.587 175.270 176.300 -0.737 0.000 1.066 167 M CA 1.462 56.351 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 -0.474 119.460 119.950 -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 -1.331 56.638 58.000 -0.051 0.000 0.981 168 F CB 0.997 39.929 39.000 -0.114 0.000 1.289 168 F HN 0.111 nan 8.300 nan 0.000 0.490 169 G N 0.454 109.364 108.800 0.182 0.000 2.334 169 G HA2 0.095 4.055 3.960 -0.000 0.000 0.566 169 G HA3 0.095 4.055 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 0.619 176.634 176.000 0.025 0.000 1.024 170 Q CA -0.156 55.677 55.803 0.050 0.000 0.891 170 Q CB 0.917 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 0.747 121.161 120.400 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 33.117 32.500 0.012 0.000 0.870 171 K HN 0.483 nan 8.250 nan 0.000 0.540 172 E N 1.879 122.088 120.200 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 0.325 56.740 56.400 0.024 0.000 0.944 172 E CB 1.174 30.917 29.700 0.072 0.000 0.950 172 E HN -0.101 nan 8.360 nan 0.000 0.444 173 S N 2.558 118.264 115.700 0.011 0.000 2.456 173 S HA 0.320 4.790 4.470 -0.000 0.000 0.316 173 S C -1.542 173.099 174.600 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 64.317 63.200 0.029 0.000 0.995 173 S HN 0.495 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 63.445 63.100 0.231 0.000 0.766 174 P CB 0.083 31.994 31.700 0.353 0.000 0.876 175 A N -0.438 122.514 122.820 0.218 0.000 2.573 175 A HA 0.547 4.867 4.320 -0.000 0.000 0.299 175 A C -1.491 176.243 177.584 0.251 0.000 1.060 175 A CA -0.541 51.652 52.037 0.259 0.000 0.736 175 A CB 1.092 20.254 19.000 0.270 0.000 1.280 175 A HN 0.002 nan 8.150 nan 0.000 0.401 176 E N 1.434 121.805 120.200 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 31.435 29.700 0.120 0.000 1.285 176 E HN 2.024 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 -0.365 0.000 1.274 177 G CA -0.457 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 0.799 114.964 114.554 -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 56.492 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 1.345 120.155 118.700 0.183 0.000 2.518 180 N HA 0.334 5.074 4.740 -0.000 0.000 0.283 180 N C -0.480 175.088 175.510 0.096 0.000 1.119 180 N CA -0.398 52.712 53.050 0.101 0.000 0.983 180 N CB 1.311 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 0.685 176.814 176.117 0.021 0.000 1.064 181 I CA -0.413 60.906 61.300 0.031 0.000 1.269 181 I CB 0.238 38.247 38.000 0.014 0.000 1.418 181 I HN 0.619 nan 8.210 nan 0.000 0.485 182 S N 3.094 118.806 115.700 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 -0.164 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 63.425 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 0.958 nan 8.240 nan 0.000 0.496 184 S N 1.059 116.755 115.700 -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 0.461 58.655 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 1.403 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 -1.907 113.777 115.700 -0.027 0.000 2.543 186 S HA 0.704 5.174 4.470 -0.000 0.000 0.274 186 S C -1.203 173.369 174.600 -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 -0.050 0.000 1.111 186 S HN 1.682 nan 8.310 nan 0.000 0.457 187 V N 3.215 123.085 119.914 -0.074 0.000 2.808 187 V HA 0.588 4.708 4.120 -0.000 0.000 0.308 187 V C -1.827 174.174 176.094 -0.154 0.000 1.099 187 V CA -0.603 61.645 62.300 -0.086 0.000 0.920 187 V CB 2.149 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 5.701 126.004 120.400 -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 42.677 40.800 -0.153 0.000 1.148 188 D HN 0.488 nan 8.370 nan 0.000 0.464 189 I N 3.484 123.817 120.570 -0.395 0.000 2.420 189 I HA 0.225 4.395 4.170 -0.000 0.000 0.282 189 I C -2.416 173.477 176.117 -0.373 0.000 1.019 189 I CA -2.089 58.863 61.300 -0.581 0.000 1.130 189 I CB 2.059 39.489 38.000 -0.949 0.000 1.262 189 I HN -0.076 nan 8.210 nan 0.000 0.454 190 P HA 0.175 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 0.068 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 3.492 124.683 121.223 -0.054 0.000 2.189 191 L HA 0.251 4.591 4.340 -0.000 0.000 0.199 191 L C 0.502 177.548 176.870 0.295 0.000 1.074 191 L CA 0.892 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 -4.356 115.784 119.950 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 -1.331 56.856 58.000 0.312 0.000 0.923 192 F CB 0.388 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 2.450 121.433 119.070 -0.145 0.000 2.897 193 H HA 0.176 4.732 4.556 -0.000 0.000 0.347 193 H C 1.345 176.601 175.328 -0.121 0.000 1.068 193 H CA 0.960 56.616 56.048 -0.652 0.000 1.426 193 H CB 1.357 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 1.436 177.761 176.300 0.041 0.000 1.145 194 R CA 2.041 58.025 56.100 -0.194 0.000 0.984 194 R CB -0.578 29.543 30.300 -0.298 0.000 0.869 194 R HN 0.575 nan 8.270 nan 0.000 0.455 195 T N -2.906 111.770 114.554 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 0.116 62.287 62.100 0.118 0.000 1.012 195 T CB 0.281 69.226 68.868 0.128 0.000 0.977 195 T HN 0.424 nan 8.240 nan 0.000 0.527 196 E N 0.052 120.185 120.200 -0.112 0.000 2.112 196 E HA 0.090 4.440 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 0.705 56.749 56.400 -0.594 0.000 0.814 196 E CB 0.123 29.382 29.700 -0.736 0.000 0.762 196 E HN 0.607 nan 8.360 nan 0.000 0.460 197 Y N -1.096 119.105 120.300 -0.167 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 0.394 119.170 118.700 0.126 0.000 2.409 198 N HA 0.111 4.851 4.740 -0.000 0.000 0.174 198 N C -0.275 175.299 175.510 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 39.159 38.487 0.055 0.000 1.010 198 N HN 0.430 nan 8.380 nan 0.000 0.445 199 M N 0.456 120.110 119.600 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 54.631 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 -0.047 nan 8.290 nan 0.000 0.462 200 A N 3.451 126.287 122.820 0.027 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 -0.700 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 33.445 32.500 0.009 0.000 1.159 201 K HN 0.814 nan 8.250 nan 0.000 0.424 202 L N 1.710 122.945 121.223 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 53.531 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 1.877 123.121 121.223 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 1.585 121.515 119.914 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 2.195 34.039 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 0.384 4.734 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 -0.751 58.280 59.018 0.022 0.000 1.650 206 C CB 0.569 28.316 27.740 0.013 0.000 2.257 206 C HN 0.930 nan 8.230 nan 0.000 0.505 207 Q N 1.928 121.738 119.800 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 -0.133 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 1.045 116.749 115.700 0.007 0.000 2.592 208 S HA 0.140 4.610 4.470 -0.000 0.000 0.271 208 S C 1.446 176.048 174.600 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 -1.021 118.895 119.914 0.004 0.000 2.636 209 V HA -0.183 3.937 4.120 -0.000 0.000 0.258 209 V C 1.507 177.601 176.094 0.000 0.000 1.092 209 V CA 2.036 64.337 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 0.590 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 -0.574 119.927 120.500 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 56.953 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 1.142 121.544 120.400 0.003 0.000 2.292 213 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 213 K C -1.323 175.279 176.600 0.004 0.000 0.940 213 K CA -0.600 55.689 56.287 0.003 0.000 0.811 213 K CB 2.248 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 1.564 122.137 120.570 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 39.795 38.000 0.006 0.000 1.313 214 I HN 0.562 nan 8.210 nan 0.000 0.431 215 K N 4.670 125.073 120.400 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 0.992 115.544 114.554 -0.003 0.000 2.909 216 T HA 0.803 5.153 4.350 -0.000 0.000 0.299 216 T C -1.539 173.146 174.700 -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 0.991 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 3.616 124.063 120.570 -0.206 0.000 2.534 219 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 219 I C -0.935 175.154 176.117 -0.047 0.000 1.077 219 I CA -0.775 60.474 61.300 -0.085 0.000 1.051 219 I CB 1.914 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 -0.898 174.537 175.510 -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 -1.261 174.809 176.117 -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 39.715 38.000 -0.499 0.000 1.248 221 I HN 0.161 nan 8.210 nan 0.000 0.424 222 L N 6.387 127.576 121.223 -0.057 0.000 2.333 222 L HA 0.555 4.895 4.340 -0.000 0.000 0.280 222 L C -0.841 176.041 176.870 0.019 0.000 1.004 222 L CA -0.462 54.378 54.840 -0.000 0.000 0.820 222 L CB 1.797 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 0.207 4.327 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 32.644 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 54.093 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 1.982 116.543 114.554 0.011 0.000 2.867 225 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 225 T C 1.877 176.577 174.700 -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 0.244 nan 8.240 nan 0.000 0.466 226 V N 1.850 121.765 119.914 0.002 0.000 2.407 226 V HA -0.104 4.016 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 1.923 64.224 62.300 0.001 0.000 1.049 226 V CB -0.542 31.282 31.823 0.002 0.000 0.662 226 V HN 0.599 nan 8.190 nan 0.000 0.455 227 N N -0.907 117.794 118.700 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 0.309 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 0.256 nan 8.380 nan 0.000 0.497 228 S N 1.108 116.805 115.700 -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 -1.018 119.182 120.200 -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 2.195 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 2.260 122.189 119.914 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 6.555 127.120 120.570 -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 0.173 61.466 61.300 -0.012 0.000 1.348 231 I CB 1.868 39.864 38.000 -0.007 0.000 1.417 231 I HN 0.821 nan 8.210 nan 0.000 0.521 232 S N 3.087 118.761 115.700 -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 2.013 65.136 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 -1.039 173.683 174.600 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 0.777 nan 8.310 nan 0.000 0.481 234 E N 4.036 124.337 120.200 0.169 0.000 2.227 234 E HA 0.557 4.907 4.350 -0.000 0.000 0.282 234 E C -0.964 175.749 176.600 0.189 0.000 1.015 234 E CA -0.470 56.002 56.400 0.120 0.000 0.823 234 E CB 0.623 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 1.286 121.602 120.300 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 -0.223 122.694 122.820 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 0.978 nan 8.150 nan 0.000 0.516 237 V N 0.274 120.194 119.914 0.010 0.000 2.572 237 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 237 V C 0.682 176.780 176.094 0.008 0.000 1.039 237 V CA 1.061 63.361 62.300 -0.001 0.000 1.055 237 V CB 1.047 32.878 31.823 0.014 0.000 0.969 237 V HN 0.581 nan 8.190 nan 0.000 0.482 238 M N 6.047 125.648 119.600 0.001 0.000 2.386 238 M HA 0.595 5.075 4.480 -0.000 0.000 0.293 238 M C -0.641 175.661 176.300 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 35.432 32.600 0.005 0.000 1.661 238 M HN 0.546 nan 8.290 nan 0.000 0.452 239 R N 1.004 121.508 120.500 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 32.784 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 1.178 177.274 176.094 0.004 0.000 1.252 240 V CA 1.039 63.342 62.300 0.005 0.000 1.279 240 V CB 0.859 32.685 31.823 0.004 0.000 1.118 240 V HN 0.968 nan 8.190 nan 0.000 0.504 241 G N 2.302 111.104 108.800 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 0.127 175.029 174.900 0.003 0.000 1.279 241 G CA -0.283 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 -0.465 118.237 118.700 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 52.772 53.050 0.003 0.000 0.943 242 N CB 1.400 39.889 38.487 0.004 0.000 1.080 242 N HN 0.192 nan 8.380 nan 0.000 0.477 243 E N 1.110 121.311 120.200 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 57.413 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 -0.202 114.353 114.554 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 70.589 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 0.063 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 0.459 56.863 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 0.621 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 -0.148 176.455 176.600 0.005 0.000 0.876 246 E CA -0.127 56.277 56.400 0.006 0.000 1.190 246 E CB 0.508 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 1.405 121.808 120.400 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 3.635 123.836 120.200 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 0.597 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 -2.092 118.477 120.570 -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 1.174 123.989 122.820 -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 51.499 52.037 -0.016 0.000 0.710 250 A CB 1.263 20.254 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 0.668 5.408 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 1.442 121.965 120.570 -0.079 0.000 2.406 252 I HA 0.557 4.727 4.170 -0.000 0.000 0.290 252 I C 0.054 176.052 176.117 -0.198 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 5.376 127.973 122.820 -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 0.240 120.162 119.950 -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 0.317 58.280 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 0.956 nan 8.300 nan 0.000 0.465 255 S N 0.629 116.392 115.700 0.105 0.000 2.656 255 S HA 0.650 5.120 4.470 -0.000 0.000 0.265 255 S C -1.816 172.784 174.600 0.001 0.000 1.132 255 S CA -1.038 57.185 58.200 0.038 0.000 0.819 255 S CB 0.862 64.063 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 1.580 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 5.981 126.372 120.400 -0.016 0.000 2.426 257 K HA 0.372 4.692 4.320 -0.000 0.000 0.254 257 K C -0.334 176.285 176.600 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 2.231 122.449 120.200 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 28.531 29.700 0.068 0.000 1.335 258 E HN 0.836 nan 8.360 nan 0.000 0.411 259 N N -2.631 116.079 118.700 0.017 0.000 2.878 259 N HA -0.203 4.537 4.740 -0.000 0.000 0.247 259 N C -1.051 174.269 175.510 -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 0.159 120.346 120.300 -0.189 0.000 2.335 260 Y HA 0.425 4.975 4.550 -0.000 0.000 0.338 260 Y C 0.593 176.363 175.900 -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 4.176 123.951 119.914 -0.232 0.000 2.557 261 V HA 0.066 4.186 4.120 -0.000 0.000 0.301 261 V C 0.141 176.098 176.094 -0.228 0.000 1.026 261 V CA 0.590 62.702 62.300 -0.315 0.000 1.137 261 V CB 0.006 31.381 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 -0.192 174.425 174.700 -0.138 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 2.303 124.970 122.820 -0.256 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 -0.506 51.207 52.037 -0.540 0.000 0.853 263 A CB 0.265 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 68.774 68.868 -0.219 0.000 0.933 264 T HN 0.457 nan 8.240 nan 0.000 0.447 265 I N 3.625 124.061 120.570 -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 -0.681 173.897 174.600 -0.038 0.000 1.099 266 S CA -0.761 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 0.168 115.853 115.700 -0.026 0.000 2.537 267 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 267 S C 0.456 175.049 174.600 -0.013 0.000 1.148 267 S CA -0.484 57.706 58.200 -0.017 0.000 0.868 267 S CB 1.375 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 1.602 117.296 115.700 -0.010 0.000 2.357 268 S HA 0.032 4.502 4.470 -0.000 0.000 0.221 268 S C 0.756 175.353 174.600 -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 3.350 117.902 114.554 -0.004 0.000 2.933 269 T HA 0.167 4.517 4.350 -0.000 0.000 0.306 269 T C 0.048 174.748 174.700 -0.001 0.000 1.045 269 T CA 0.049 62.148 62.100 -0.002 0.000 1.143 269 T CB 0.421 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 2.686 122.600 119.914 -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 0.931 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 3.803 112.605 108.800 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 -0.004 174.901 174.900 0.008 0.000 1.022 271 G CA -0.246 44.857 45.100 0.006 0.000 0.741 271 G HN 0.393 nan 8.290 nan 0.000 0.508 272 M N 0.002 119.608 119.600 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 55.427 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 1.178 121.694 120.500 0.027 0.000 2.668 273 R HA 0.824 5.164 4.340 -0.000 0.000 0.279 273 R C -0.899 175.435 176.300 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 0.784 nan 8.270 nan 0.000 0.484 274 A N 1.247 124.126 122.820 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 1.569 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 -0.407 177.299 177.584 0.204 0.000 1.208 275 A CA -0.297 51.844 52.037 0.173 0.000 0.845 275 A CB 0.420 19.474 19.000 0.089 0.000 1.125 275 A HN 1.259 nan 8.150 nan 0.000 0.517 276 V N 3.236 123.352 119.914 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 -1.805 174.859 176.600 0.105 0.000 0.948 277 K CA -0.545 55.825 56.287 0.139 0.000 0.796 277 K CB 2.485 35.044 32.500 0.098 0.000 1.216 277 K HN 0.447 nan 8.250 nan 0.000 0.432 278 V N 6.982 126.959 119.914 0.104 0.000 2.368 278 V HA 0.174 4.294 4.120 -0.000 0.000 0.266 278 V C 1.088 177.195 176.094 0.021 0.000 1.045 278 V CA -0.362 61.979 62.300 0.069 0.000 0.899 278 V CB 0.679 32.551 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 0.605 176.703 176.117 -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 38.331 38.000 0.007 0.000 1.012 279 I HN 0.528 nan 8.210 nan 0.000 0.421 280 A N 1.011 123.792 122.820 -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 1.068 20.039 19.000 -0.048 0.000 1.278 280 A HN 0.335 nan 8.150 nan 0.000 0.412 281 T N -1.282 113.136 114.554 -0.227 0.000 2.843 281 T HA 0.761 5.112 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 -0.339 0.000 1.009 281 T CB 1.860 70.190 68.868 -0.895 0.000 1.254 281 T HN 1.151 nan 8.240 nan 0.000 0.504 282 Q N 0.433 120.184 119.800 -0.081 0.000 2.271 282 Q HA 0.545 4.885 4.340 -0.000 0.000 0.268 282 Q C -1.761 174.284 176.000 0.076 0.000 1.021 282 Q CA -0.702 55.105 55.803 0.007 0.000 0.802 282 Q CB 1.892 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 5.026 125.478 120.400 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 4.339 124.917 120.570 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 0.132 61.434 61.300 0.003 0.000 1.387 284 I CB 0.848 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 5.800 114.595 108.800 -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 -0.410 174.479 174.900 -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 1.005 120.906 119.914 -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 61.498 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 52.518 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