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_D DATA FIRST_RESID 1 DATA SEQUENCE MFIQEPKKLI DTGEIGNAST GDILFDGGNK INSDFNAIYN AFGDQRKMAV DATA SEQUENCE ANGTGADGQI IHATGYYQKH SITEYATPVK VGTRHDIDTS TVGVKVIIER DATA SEQUENCE GELGDCVEFI NSNGSISVTN PLTIQAIDSI KGVSGNLVVT SPYSKVTLRC DATA SEQUENCE ISSDNSTSVW NYSIESMFGQ KESPAEGTWN ISTSGSVDIP LFHRTEYNMA DATA SEQUENCE KLLVTCQSVD GRKIKTAEIN ILVDTVNSEV ISSEYAVMRV GNETEEDEIA DATA SEQUENCE NIAFSIKENY VTATISSSTV GMRAAVKVIA TQKIGVAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.428 32.600 -0.287 0.000 1.302 2 F N 2.852 122.793 119.950 -0.015 0.000 2.361 2 F HA 0.690 5.217 4.527 -0.000 0.000 0.364 2 F C -1.236 174.548 175.800 -0.028 0.000 1.117 2 F CA -0.567 57.426 58.000 -0.013 0.000 1.071 2 F CB 0.575 39.577 39.000 0.005 0.000 1.188 2 F HN 0.357 nan 8.300 nan 0.000 0.464 3 I N 7.548 127.708 120.570 -0.683 0.000 2.307 3 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 3 I C -0.003 175.576 176.117 -0.896 0.000 1.054 3 I CA -0.686 60.261 61.300 -0.587 0.000 1.218 3 I CB 0.933 38.749 38.000 -0.306 0.000 1.398 3 I HN 0.630 nan 8.210 nan 0.000 0.475 4 Q N 5.823 125.085 119.800 -0.897 0.000 2.540 4 Q HA 0.210 4.550 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 -0.120 55.334 55.803 -0.582 0.000 0.956 4 Q CB 1.085 29.761 28.738 -0.103 0.000 1.303 4 Q HN 0.510 nan 8.270 nan 0.000 0.509 5 E N 1.373 121.492 120.200 -0.136 0.000 2.202 5 E HA 0.363 4.713 4.350 -0.000 0.000 0.272 5 E C -2.254 174.320 176.600 -0.044 0.000 0.951 5 E CA -2.254 54.097 56.400 -0.082 0.000 0.813 5 E CB 1.340 31.009 29.700 -0.052 0.000 1.151 5 E HN 0.552 nan 8.360 nan 0.000 0.398 6 P HA -0.108 nan 4.420 nan 0.000 0.271 6 P C -0.483 176.803 177.300 -0.023 0.000 1.233 6 P CA 0.038 63.121 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 1.682 122.069 120.400 -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 0.623 56.893 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 0.268 nan 8.250 nan 0.000 0.485 8 K N 4.701 125.074 120.400 -0.046 0.000 2.324 8 K HA 0.436 4.756 4.320 -0.000 0.000 0.253 8 K C -0.784 175.783 176.600 -0.055 0.000 0.932 8 K CA -0.741 55.520 56.287 -0.045 0.000 0.799 8 K CB 1.551 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 3.184 124.382 121.223 -0.042 0.000 2.341 9 L HA 0.533 4.873 4.340 -0.000 0.000 0.267 9 L C -0.179 176.672 176.870 -0.032 0.000 1.009 9 L CA -1.193 53.622 54.840 -0.041 0.000 0.819 9 L CB 1.773 43.814 42.059 -0.030 0.000 1.323 9 L HN 0.482 nan 8.230 nan 0.000 0.425 10 I N 1.590 122.141 120.570 -0.030 0.000 2.517 10 I HA -0.029 4.141 4.170 -0.000 0.000 0.285 10 I C 0.211 176.323 176.117 -0.009 0.000 1.106 10 I CA 0.067 61.356 61.300 -0.019 0.000 1.402 10 I CB 0.511 38.502 38.000 -0.015 0.000 1.399 10 I HN 0.538 nan 8.210 nan 0.000 0.535 11 D N 5.750 126.147 120.400 -0.004 0.000 2.545 11 D HA -0.031 4.609 4.640 -0.000 0.000 0.227 11 D C 1.554 177.856 176.300 0.004 0.000 1.150 11 D CA -0.105 53.895 54.000 0.000 0.000 1.046 11 D CB 0.446 41.248 40.800 0.003 0.000 1.098 11 D HN 0.655 nan 8.370 nan 0.000 0.502 12 T N -0.848 113.708 114.554 0.003 0.000 3.025 12 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 12 T C 1.945 176.648 174.700 0.006 0.000 1.126 12 T CA 0.616 62.719 62.100 0.005 0.000 1.105 12 T CB -0.217 68.653 68.868 0.004 0.000 0.884 12 T HN 0.263 nan 8.240 nan 0.000 0.522 13 G N 0.415 109.218 108.800 0.005 0.000 2.653 13 G HA2 0.032 3.992 3.960 -0.000 0.000 0.212 13 G HA3 0.032 3.992 3.960 -0.000 0.000 0.212 13 G C 0.814 175.718 174.900 0.007 0.000 1.138 13 G CA 0.275 45.378 45.100 0.005 0.000 0.782 13 G HN 0.617 nan 8.290 nan 0.000 0.535 14 E N -1.570 118.635 120.200 0.008 0.000 3.834 14 E HA 0.573 4.923 4.350 -0.000 0.000 0.318 14 E C 1.198 177.805 176.600 0.011 0.000 0.680 14 E CA -0.547 55.860 56.400 0.011 0.000 1.860 14 E CB 0.823 30.531 29.700 0.013 0.000 2.061 14 E HN 0.002 nan 8.360 nan 0.000 0.447 15 I N -0.848 119.731 120.570 0.014 0.000 4.833 15 I HA -0.343 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 0.112 4.072 3.960 -0.000 0.000 0.220 16 G HA3 0.112 4.072 3.960 -0.000 0.000 0.220 16 G C 0.526 175.431 174.900 0.008 0.000 1.200 16 G CA 0.676 45.782 45.100 0.009 0.000 0.834 16 G HN 0.835 nan 8.290 nan 0.000 0.524 17 N N -1.833 116.873 118.700 0.009 0.000 2.145 17 N HA 0.426 5.166 4.740 -0.000 0.000 0.219 17 N C 0.341 175.857 175.510 0.011 0.000 1.266 17 N CA -0.022 53.034 53.050 0.009 0.000 0.902 17 N CB 1.045 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 0.688 123.516 122.820 0.013 0.000 2.497 18 A HA 0.434 4.754 4.320 -0.000 0.000 0.280 18 A C -0.856 176.739 177.584 0.018 0.000 1.065 18 A CA -0.474 51.572 52.037 0.016 0.000 0.781 18 A CB 1.424 20.436 19.000 0.020 0.000 1.289 18 A HN 0.084 nan 8.150 nan 0.000 0.415 19 S N 2.311 118.020 115.700 0.015 0.000 2.509 19 S HA 0.286 4.756 4.470 -0.000 0.000 0.287 19 S C 1.668 176.282 174.600 0.022 0.000 1.248 19 S CA 0.874 59.083 58.200 0.015 0.000 1.089 19 S CB 0.045 63.250 63.200 0.009 0.000 0.900 19 S HN 0.997 nan 8.310 nan 0.000 0.496 20 T N 4.767 119.336 114.554 0.025 0.000 3.284 20 T HA -0.395 3.955 4.350 -0.000 0.000 0.166 20 T C 1.838 176.565 174.700 0.045 0.000 1.697 20 T CA 2.139 64.258 62.100 0.032 0.000 0.993 20 T CB -1.697 67.186 68.868 0.025 0.000 0.975 20 T HN 0.876 nan 8.240 nan 0.000 0.495 21 G N 2.179 111.001 108.800 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 0.254 120.687 120.400 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 0.777 54.825 54.000 0.081 0.000 0.829 22 D CB -0.119 40.708 40.800 0.045 0.000 0.961 22 D HN 0.293 nan 8.370 nan 0.000 0.460 23 I N 0.947 121.567 120.570 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 -0.369 37.658 38.000 0.045 0.000 1.072 23 I HN -0.032 nan 8.210 nan 0.000 0.417 24 L N -1.348 119.929 121.223 0.090 0.000 2.093 24 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 24 L C 2.489 179.425 176.870 0.111 0.000 1.085 24 L CA 1.303 56.194 54.840 0.085 0.000 0.755 24 L CB -0.687 41.421 42.059 0.082 0.000 0.904 24 L HN 0.203 nan 8.230 nan 0.000 0.435 25 F N 1.468 121.424 119.950 0.009 0.000 2.113 25 F HA -0.204 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 1.700 59.706 58.000 0.010 0.000 1.248 25 F CB -0.125 38.880 39.000 0.008 0.000 0.999 25 F HN 0.072 nan 8.300 nan 0.000 0.475 26 D N 0.021 120.485 120.400 0.106 0.000 2.144 26 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 26 D C 2.441 178.703 176.300 -0.063 0.000 0.978 26 D CA 1.356 55.357 54.000 0.001 0.000 0.833 26 D CB -1.012 39.839 40.800 0.085 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 0.998 46.079 45.100 -0.032 0.000 0.788 27 G HN 0.383 nan 8.290 nan 0.000 0.539 28 G N 1.099 109.858 108.800 -0.069 0.000 2.513 28 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 28 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 28 G C 1.750 176.578 174.900 -0.120 0.000 1.160 28 G CA 1.424 46.479 45.100 -0.075 0.000 0.767 28 G HN 0.465 nan 8.290 nan 0.000 0.571 29 N N 0.398 118.961 118.700 -0.229 0.000 2.104 29 N HA -0.049 4.691 4.740 -0.000 0.000 0.190 29 N C 2.162 177.599 175.510 -0.122 0.000 1.024 29 N CA 1.245 54.160 53.050 -0.226 0.000 0.853 29 N CB -0.151 38.120 38.487 -0.359 0.000 1.008 29 N HN 0.366 nan 8.380 nan 0.000 0.424 30 K N 0.269 120.604 120.400 -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 57.094 56.287 -0.082 0.000 0.935 30 K CB -0.165 32.292 32.500 -0.071 0.000 0.715 30 K HN 0.193 nan 8.250 nan 0.000 0.439 31 I N 1.642 122.158 120.570 -0.091 0.000 2.163 31 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 31 I C 1.800 177.884 176.117 -0.056 0.000 1.085 31 I CA 1.484 62.708 61.300 -0.126 0.000 1.347 31 I CB -0.453 37.542 38.000 -0.009 0.000 1.044 31 I HN 0.286 nan 8.210 nan 0.000 0.408 32 N N -0.132 118.585 118.700 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 1.343 54.442 53.050 0.081 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 1.039 116.749 115.700 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 1.452 59.682 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 -0.040 4.600 4.640 -0.000 0.000 0.195 34 D C 1.619 177.918 176.300 -0.001 0.000 0.989 34 D CA 1.058 55.006 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 1.221 121.220 119.950 0.083 0.000 2.216 35 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 35 F C 2.114 177.997 175.800 0.139 0.000 1.085 35 F CA 0.690 58.775 58.000 0.142 0.000 1.326 35 F CB -0.879 38.162 39.000 0.068 0.000 1.027 35 F HN 0.024 nan 8.300 nan 0.000 0.497 36 N N -0.304 118.519 118.700 0.204 0.000 2.244 36 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 36 N C 2.022 177.545 175.510 0.022 0.000 1.016 36 N CA 0.730 53.779 53.050 -0.002 0.000 0.866 36 N CB -0.182 38.269 38.487 -0.061 0.000 0.980 36 N HN 0.232 nan 8.380 nan 0.000 0.430 37 A N 1.391 124.344 122.820 0.222 0.000 1.877 37 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 37 A C 2.098 179.761 177.584 0.133 0.000 1.186 37 A CA 1.032 53.235 52.037 0.277 0.000 0.620 37 A CB -0.585 18.519 19.000 0.172 0.000 0.822 37 A HN 0.157 nan 8.150 nan 0.000 0.443 38 I N -2.255 118.404 120.570 0.149 0.000 2.133 38 I HA -0.254 3.916 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 1.525 62.894 61.300 0.115 0.000 1.342 38 I CB -0.588 37.573 38.000 0.269 0.000 1.053 38 I HN 0.356 nan 8.210 nan 0.000 0.404 39 Y N 1.230 121.574 120.300 0.073 0.000 2.207 39 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 39 Y C 2.227 178.078 175.900 -0.082 0.000 1.156 39 Y CA 1.912 60.027 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 -1.039 117.646 118.700 -0.024 0.000 2.494 40 N HA 0.002 4.742 4.740 -0.000 0.000 0.182 40 N C 1.639 177.099 175.510 -0.083 0.000 1.076 40 N CA 0.634 53.618 53.050 -0.109 0.000 0.908 40 N CB -0.037 38.278 38.487 -0.287 0.000 0.967 40 N HN 0.305 nan 8.380 nan 0.000 0.449 41 A N -0.532 122.162 122.820 -0.211 0.000 2.030 41 A HA 0.153 4.473 4.320 -0.000 0.000 0.215 41 A C 0.618 177.871 177.584 -0.550 0.000 1.164 41 A CA 0.644 52.406 52.037 -0.458 0.000 0.697 41 A CB 0.014 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 -0.893 119.041 119.950 -0.026 0.000 2.724 42 F HA 0.469 4.996 4.527 -0.000 0.000 0.310 42 F C 0.961 176.740 175.800 -0.034 0.000 1.107 42 F CA -0.382 57.608 58.000 -0.017 0.000 1.218 42 F CB 0.455 39.433 39.000 -0.037 0.000 1.042 42 F HN 0.196 nan 8.300 nan 0.000 0.540 43 G N -1.028 107.746 108.800 -0.043 0.000 2.725 43 G HA2 0.300 4.260 3.960 -0.000 0.000 0.288 43 G HA3 0.300 4.260 3.960 -0.000 0.000 0.288 43 G C -1.764 172.741 174.900 -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 -0.151 119.698 120.400 -0.917 0.000 2.382 44 D HA 0.077 4.717 4.640 -0.000 0.000 0.259 44 D C 1.321 177.473 176.300 -0.245 0.000 1.224 44 D CA 0.221 53.819 54.000 -0.671 0.000 0.894 44 D CB 1.347 41.886 40.800 -0.434 0.000 1.127 44 D HN 0.395 nan 8.370 nan 0.000 0.487 45 Q N 2.785 122.512 119.800 -0.123 0.000 2.311 45 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 45 Q C 1.648 177.636 176.000 -0.019 0.000 0.954 45 Q CA 0.477 56.250 55.803 -0.050 0.000 0.885 45 Q CB 0.355 29.132 28.738 0.066 0.000 0.963 45 Q HN 0.428 nan 8.270 nan 0.000 0.471 46 R N 0.667 121.161 120.500 -0.010 0.000 2.241 46 R HA -0.093 4.247 4.340 -0.000 0.000 0.224 46 R C 1.628 177.923 176.300 -0.008 0.000 1.101 46 R CA 0.892 56.998 56.100 0.010 0.000 0.995 46 R CB 0.006 30.320 30.300 0.023 0.000 0.870 46 R HN 0.115 nan 8.270 nan 0.000 0.463 47 K N -0.186 120.193 120.400 -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 56.711 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 0.272 119.836 119.600 -0.060 0.000 2.267 48 M HA -0.098 4.382 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 1.088 56.347 55.300 -0.068 0.000 1.090 48 M CB -0.784 31.771 32.600 -0.075 0.000 1.392 48 M HN 0.102 nan 8.290 nan 0.000 0.422 49 A N -0.271 122.542 122.820 -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 0.363 52.399 52.037 -0.002 0.000 0.768 49 A CB -0.169 18.836 19.000 0.008 0.000 0.790 49 A HN 0.211 nan 8.150 nan 0.000 0.478 50 V N -0.698 119.205 119.914 -0.020 0.000 2.409 50 V HA 0.553 4.673 4.120 -0.000 0.000 0.290 50 V C 0.746 176.820 176.094 -0.033 0.000 1.017 50 V CA -0.099 62.188 62.300 -0.021 0.000 0.841 50 V CB 0.473 32.285 31.823 -0.019 0.000 1.003 50 V HN 1.066 nan 8.190 nan 0.000 0.426 51 A N 5.197 128.000 122.820 -0.029 0.000 2.771 51 A HA -0.244 4.076 4.320 -0.000 0.000 0.294 51 A C 0.998 178.550 177.584 -0.054 0.000 1.500 51 A CA 1.091 53.106 52.037 -0.037 0.000 0.829 51 A CB -1.821 17.155 19.000 -0.040 0.000 0.998 51 A HN 1.345 nan 8.150 nan 0.000 0.526 52 N N -2.825 115.844 118.700 -0.052 0.000 2.740 52 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 52 N C 1.121 176.564 175.510 -0.112 0.000 1.062 52 N CA 2.121 55.127 53.050 -0.073 0.000 0.704 52 N CB -1.643 36.805 38.487 -0.065 0.000 0.968 52 N HN 2.389 nan 8.380 nan 0.000 0.547 53 G N -1.637 107.102 108.800 -0.102 0.000 2.160 53 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.251 53 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.251 53 G C 0.412 175.231 174.900 -0.135 0.000 1.008 53 G CA 1.357 46.385 45.100 -0.120 0.000 0.724 53 G HN 1.038 nan 8.290 nan 0.000 0.514 54 T N -2.663 111.823 114.554 -0.114 0.000 2.919 54 T HA 0.999 5.349 4.350 -0.000 0.000 0.282 54 T C 0.841 175.495 174.700 -0.077 0.000 1.020 54 T CA 0.269 62.299 62.100 -0.116 0.000 0.994 54 T CB 2.443 71.242 68.868 -0.115 0.000 1.180 54 T HN 2.276 nan 8.240 nan 0.000 0.566 55 G N -0.649 108.109 108.800 -0.070 0.000 2.566 55 G HA2 0.357 4.317 3.960 -0.000 0.000 0.599 55 G HA3 0.357 4.317 3.960 -0.000 0.000 0.599 55 G C 0.681 175.557 174.900 -0.041 0.000 1.292 55 G CA -0.159 44.912 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 1.022 nan 8.150 nan 0.000 0.448 57 D N -1.211 119.179 120.400 -0.016 0.000 2.501 57 D HA 0.324 4.964 4.640 -0.000 0.000 0.226 57 D C 0.828 177.120 176.300 -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 -0.194 108.589 108.800 -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 0.020 174.909 174.900 -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 -0.898 118.888 119.800 -0.023 0.000 2.386 59 Q HA 0.330 4.670 4.340 -0.000 0.000 0.282 59 Q C 0.235 176.358 176.000 0.204 0.000 1.050 59 Q CA 0.620 56.463 55.803 0.066 0.000 0.918 59 Q CB 0.889 29.675 28.738 0.079 0.000 1.266 59 Q HN 0.540 nan 8.270 nan 0.000 0.423 60 I N -2.098 118.601 120.570 0.214 0.000 2.969 60 I HA 0.458 4.628 4.170 -0.000 0.000 0.307 60 I C -0.852 175.292 176.117 0.044 0.000 1.149 60 I CA -1.369 60.021 61.300 0.150 0.000 1.008 60 I CB 1.567 39.548 38.000 -0.032 0.000 1.232 60 I HN 0.357 nan 8.210 nan 0.000 0.435 61 I N 3.783 124.267 120.570 -0.143 0.000 2.363 61 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 61 I C -0.291 175.786 176.117 -0.066 0.000 1.075 61 I CA 0.021 61.228 61.300 -0.154 0.000 1.333 61 I CB -0.507 37.309 38.000 -0.307 0.000 1.415 61 I HN 0.554 nan 8.210 nan 0.000 0.502 62 H N 4.801 123.864 119.070 -0.012 0.000 2.668 62 H HA 0.301 4.857 4.556 -0.000 0.000 0.303 62 H C 1.161 176.458 175.328 -0.052 0.000 1.074 62 H CA -0.138 55.930 56.048 0.032 0.000 1.406 62 H CB 1.268 31.138 29.762 0.180 0.000 1.442 62 H HN 0.702 nan 8.280 nan 0.000 0.482 63 A N 2.678 125.498 122.820 0.001 0.000 2.019 63 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 63 A C 2.136 179.712 177.584 -0.014 0.000 1.164 63 A CA 1.724 53.719 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 1.131 175.929 174.700 0.163 0.000 1.134 64 T CA 0.964 63.138 62.100 0.124 0.000 1.051 64 T CB -0.618 68.348 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 -1.064 173.984 174.900 0.247 0.000 1.370 65 G CA -0.453 44.792 45.100 0.241 0.000 0.856 65 G HN 0.661 nan 8.290 nan 0.000 0.538 66 Y N -0.961 119.317 120.300 -0.036 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 -1.111 56.920 58.100 -0.114 0.000 1.023 66 Y CB 1.813 40.123 38.460 -0.250 0.000 1.308 66 Y HN 0.674 nan 8.280 nan 0.000 0.457 67 Y N 4.107 124.116 120.300 -0.485 0.000 2.334 67 Y HA 0.355 4.905 4.550 0.000 0.000 0.336 67 Y C -0.246 175.494 175.900 -0.267 0.000 0.960 67 Y CA -1.052 56.874 58.100 -0.290 0.000 1.164 67 Y CB 1.179 39.497 38.460 -0.237 0.000 1.155 67 Y HN 0.403 nan 8.280 nan 0.000 0.478 68 Q N 2.673 122.437 119.800 -0.059 0.000 2.364 68 Q HA 0.154 4.494 4.340 -0.000 0.000 0.267 68 Q C -0.609 175.248 176.000 -0.239 0.000 0.999 68 Q CA -0.239 55.472 55.803 -0.153 0.000 0.886 68 Q CB 0.893 29.384 28.738 -0.411 0.000 1.243 68 Q HN 0.469 nan 8.270 nan 0.000 0.415 69 K N 3.003 123.274 120.400 -0.215 0.000 2.292 69 K HA 0.303 4.623 4.320 -0.000 0.000 0.270 69 K C -0.537 175.943 176.600 -0.200 0.000 1.062 69 K CA -0.236 55.993 56.287 -0.096 0.000 0.916 69 K CB 0.659 33.167 32.500 0.014 0.000 1.166 69 K HN 0.388 nan 8.250 nan 0.000 0.458 70 H N -0.523 118.612 119.070 0.108 0.000 2.651 70 H HA 0.401 4.957 4.556 -0.000 0.000 0.353 70 H C 0.154 175.449 175.328 -0.055 0.000 1.178 70 H CA -0.754 55.239 56.048 -0.092 0.000 1.224 70 H CB 1.849 31.332 29.762 -0.465 0.000 1.702 70 H HN 0.647 nan 8.280 nan 0.000 0.550 71 S N 0.076 115.796 115.700 0.033 0.000 2.693 71 S HA 0.190 4.660 4.470 -0.000 0.000 0.276 71 S C 1.341 175.986 174.600 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 64.121 63.200 0.040 0.000 1.012 71 S HN 0.396 nan 8.310 nan 0.000 0.550 72 I N 1.824 122.476 120.570 0.136 0.000 2.163 72 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 72 I C 2.974 179.156 176.117 0.110 0.000 1.085 72 I CA 2.279 63.679 61.300 0.168 0.000 1.347 72 I CB -1.334 36.730 38.000 0.106 0.000 1.044 72 I HN 0.994 nan 8.210 nan 0.000 0.408 73 T N -1.932 112.652 114.554 0.050 0.000 2.881 73 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 73 T C 1.641 176.335 174.700 -0.009 0.000 1.068 73 T CA 1.384 63.497 62.100 0.023 0.000 1.131 73 T CB -0.565 68.310 68.868 0.012 0.000 0.871 73 T HN 0.468 nan 8.240 nan 0.000 0.479 74 E N 0.072 120.232 120.200 -0.066 0.000 2.208 74 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 74 E C 1.177 177.660 176.600 -0.195 0.000 0.988 74 E CA 0.723 57.020 56.400 -0.171 0.000 0.828 74 E CB -0.171 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 0.131 120.428 120.300 -0.005 0.000 2.529 75 Y HA 0.155 4.705 4.550 -0.000 0.000 0.290 75 Y C 1.933 177.815 175.900 -0.029 0.000 1.177 75 Y CA -0.000 58.087 58.100 -0.022 0.000 1.305 75 Y CB -0.209 38.250 38.460 -0.002 0.000 1.047 75 Y HN 0.032 nan 8.280 nan 0.000 0.522 76 A N -0.435 122.440 122.820 0.092 0.000 2.067 76 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 76 A C 1.256 178.858 177.584 0.030 0.000 1.158 76 A CA 1.403 53.469 52.037 0.050 0.000 0.661 76 A CB -0.794 18.221 19.000 0.025 0.000 0.801 76 A HN 0.273 nan 8.150 nan 0.000 0.452 77 T N -1.787 112.780 114.554 0.022 0.000 2.855 77 T HA 0.564 4.914 4.350 -0.000 0.000 0.281 77 T C -3.020 171.691 174.700 0.017 0.000 1.007 77 T CA -2.315 59.788 62.100 0.006 0.000 1.009 77 T CB 1.402 70.260 68.868 -0.016 0.000 0.983 77 T HN -0.076 nan 8.240 nan 0.000 0.455 78 P HA 0.057 nan 4.420 nan 0.000 0.263 78 P C -0.416 176.894 177.300 0.018 0.000 1.162 78 P CA -0.157 62.950 63.100 0.011 0.000 0.758 78 P CB 0.261 31.965 31.700 0.006 0.000 0.773 79 V N 4.812 124.745 119.914 0.031 0.000 2.686 79 V HA 0.122 4.242 4.120 -0.000 0.000 0.295 79 V C 0.918 177.044 176.094 0.053 0.000 1.057 79 V CA -0.340 61.995 62.300 0.057 0.000 1.012 79 V CB 0.883 32.752 31.823 0.076 0.000 1.006 79 V HN 0.436 nan 8.190 nan 0.000 0.477 80 K N 2.321 122.754 120.400 0.055 0.000 2.202 80 K HA 0.307 4.627 4.320 -0.000 0.000 0.264 80 K C -0.184 176.466 176.600 0.084 0.000 1.010 80 K CA -0.191 56.126 56.287 0.050 0.000 0.940 80 K CB 1.526 34.032 32.500 0.009 0.000 0.983 80 K HN 0.612 nan 8.250 nan 0.000 0.475 81 V N -1.492 118.486 119.914 0.107 0.000 2.811 81 V HA 0.452 4.572 4.120 -0.000 0.000 0.302 81 V C 1.157 177.301 176.094 0.084 0.000 1.063 81 V CA 0.427 62.818 62.300 0.152 0.000 1.088 81 V CB 0.452 32.398 31.823 0.205 0.000 0.982 81 V HN 1.005 nan 8.190 nan 0.000 0.485 82 G N 2.255 111.103 108.800 0.080 0.000 2.195 82 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 82 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 82 G C 0.379 175.251 174.900 -0.046 0.000 0.984 82 G CA 0.526 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 -1.500 113.029 114.554 -0.041 0.000 2.882 83 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 83 T C 0.130 174.641 174.700 -0.314 0.000 1.014 83 T CA -0.316 61.691 62.100 -0.156 0.000 1.049 83 T CB 2.092 70.913 68.868 -0.079 0.000 1.001 83 T HN 0.451 nan 8.240 nan 0.000 0.525 84 R N 0.863 121.039 120.500 -0.540 0.000 2.621 84 R HA 0.439 4.779 4.340 -0.000 0.000 0.292 84 R C -0.746 175.155 176.300 -0.665 0.000 0.969 84 R CA -0.856 54.908 56.100 -0.560 0.000 0.887 84 R CB 1.376 31.229 30.300 -0.746 0.000 1.180 84 R HN 0.759 nan 8.270 nan 0.000 0.450 85 H N 0.821 119.883 119.070 -0.013 0.000 2.679 85 H HA 0.163 4.719 4.556 -0.000 0.000 0.360 85 H C -1.172 174.298 175.328 0.238 0.000 1.105 85 H CA -0.784 55.339 56.048 0.126 0.000 1.196 85 H CB 2.595 32.421 29.762 0.107 0.000 1.636 85 H HN 0.436 nan 8.280 nan 0.000 0.531 86 D N 3.643 124.201 120.400 0.262 0.000 2.427 86 D HA 0.142 4.782 4.640 -0.000 0.000 0.226 86 D C -0.009 176.397 176.300 0.177 0.000 1.076 86 D CA -0.448 53.639 54.000 0.145 0.000 0.849 86 D CB 0.562 41.383 40.800 0.034 0.000 1.052 86 D HN 0.314 nan 8.370 nan 0.000 0.515 87 I N 2.570 123.246 120.570 0.176 0.000 2.575 87 I HA 0.143 4.313 4.170 -0.000 0.000 0.285 87 I C 0.455 176.615 176.117 0.070 0.000 1.085 87 I CA -0.084 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 3.993 124.440 120.400 0.079 0.000 2.469 88 D HA 0.223 4.863 4.640 -0.000 0.000 0.251 88 D C 0.329 176.646 176.300 0.028 0.000 1.173 88 D CA -0.397 53.629 54.000 0.043 0.000 0.882 88 D CB 1.032 41.870 40.800 0.064 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 -0.182 68.657 68.868 -0.049 0.000 1.102 89 T HN 0.176 nan 8.240 nan 0.000 0.548 90 S N 2.204 117.896 115.700 -0.013 0.000 2.359 90 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 90 S C 2.119 176.715 174.600 -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 -1.741 112.815 114.554 0.003 0.000 3.057 91 T HA 0.480 4.830 4.350 -0.000 0.000 0.254 91 T C 0.358 175.058 174.700 -0.000 0.000 1.094 91 T CA 0.277 62.379 62.100 0.004 0.000 1.088 91 T CB 0.113 68.988 68.868 0.012 0.000 0.934 91 T HN 0.624 nan 8.240 nan 0.000 0.497 92 V N -0.189 119.723 119.914 -0.002 0.000 3.088 92 V HA 0.606 4.726 4.120 -0.000 0.000 0.272 92 V C -0.228 175.856 176.094 -0.017 0.000 1.611 92 V CA -0.580 61.715 62.300 -0.009 0.000 0.990 92 V CB 1.425 33.248 31.823 -0.001 0.000 1.234 92 V HN 0.537 nan 8.190 nan 0.000 0.453 93 G N 2.924 111.706 108.800 -0.031 0.000 2.484 93 G HA2 0.516 4.476 3.960 -0.000 0.000 0.235 93 G HA3 0.516 4.476 3.960 -0.000 0.000 0.235 93 G C -0.204 174.667 174.900 -0.048 0.000 1.282 93 G CA 0.438 45.508 45.100 -0.049 0.000 0.857 93 G HN 1.794 nan 8.290 nan 0.000 0.571 94 V N -0.562 119.307 119.914 -0.074 0.000 2.680 94 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 94 V C -0.299 175.702 176.094 -0.155 0.000 1.052 94 V CA -1.467 60.783 62.300 -0.082 0.000 0.908 94 V CB 1.826 33.609 31.823 -0.067 0.000 1.001 94 V HN 0.817 nan 8.190 nan 0.000 0.431 95 K N 2.836 123.150 120.400 -0.143 0.000 2.221 95 K HA 0.810 5.130 4.320 -0.000 0.000 0.258 95 K C -1.606 174.852 176.600 -0.236 0.000 0.944 95 K CA -0.631 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 5.590 125.330 119.914 -0.289 0.000 2.604 96 V HA 0.485 4.605 4.120 -0.000 0.000 0.305 96 V C -0.426 175.568 176.094 -0.168 0.000 1.043 96 V CA -0.859 61.268 62.300 -0.289 0.000 0.888 96 V CB 1.684 33.287 31.823 -0.367 0.000 0.995 96 V HN 0.702 nan 8.190 nan 0.000 0.429 97 I N 4.830 125.344 120.570 -0.093 0.000 2.433 97 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 97 I C -0.717 175.351 176.117 -0.082 0.000 1.001 97 I CA -0.521 60.725 61.300 -0.091 0.000 1.119 97 I CB 2.010 39.978 38.000 -0.053 0.000 1.289 97 I HN 0.397 nan 8.210 nan 0.000 0.438 98 I N 5.193 125.676 120.570 -0.146 0.000 2.354 98 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 98 I C 0.526 176.597 176.117 -0.077 0.000 0.989 98 I CA -0.639 60.565 61.300 -0.161 0.000 1.188 98 I CB 1.411 39.162 38.000 -0.415 0.000 1.342 98 I HN 0.687 nan 8.210 nan 0.000 0.457 99 E N 6.842 127.053 120.200 0.018 0.000 2.438 99 E HA 0.019 4.369 4.350 -0.000 0.000 0.261 99 E C 0.136 176.852 176.600 0.195 0.000 1.103 99 E CA -0.664 55.784 56.400 0.081 0.000 0.959 99 E CB 0.833 30.581 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 -0.071 176.412 176.300 0.305 0.000 0.998 100 R CA 0.796 57.050 56.100 0.258 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 2.355 111.362 108.800 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 -0.131 0.000 1.259 101 G CA -0.622 44.532 45.100 0.090 0.000 1.019 101 G HN 0.654 nan 8.290 nan 0.000 0.496 102 E N -0.867 119.222 120.200 -0.184 0.000 2.343 102 E HA 0.299 4.649 4.350 -0.000 0.000 0.270 102 E C -1.009 175.462 176.600 -0.216 0.000 0.895 102 E CA -1.048 55.256 56.400 -0.160 0.000 0.767 102 E CB 2.744 32.398 29.700 -0.077 0.000 1.248 102 E HN 0.324 nan 8.360 nan 0.000 0.440 103 L N 1.991 123.107 121.223 -0.179 0.000 2.822 103 L HA -0.088 4.252 4.340 -0.000 0.000 0.288 103 L C 1.078 177.870 176.870 -0.130 0.000 1.182 103 L CA 2.436 57.179 54.840 -0.161 0.000 0.936 103 L CB -0.683 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 45.152 45.100 -0.076 0.000 0.623 104 G HN 0.693 nan 8.290 nan 0.000 0.514 105 D N 0.338 120.670 120.400 -0.112 0.000 2.449 105 D HA 0.434 5.074 4.640 -0.000 0.000 0.236 105 D C 0.441 176.806 176.300 0.107 0.000 1.149 105 D CA 0.970 54.959 54.000 -0.018 0.000 0.878 105 D CB 1.376 42.156 40.800 -0.034 0.000 1.198 105 D HN 0.546 nan 8.370 nan 0.000 0.446 106 C N 1.788 121.219 119.300 0.218 0.000 2.994 106 C HA 0.700 5.160 4.460 -0.000 0.000 0.305 106 C C -1.338 173.799 174.990 0.246 0.000 1.251 106 C CA -0.291 58.900 59.018 0.288 0.000 1.478 106 C CB 1.265 29.107 27.740 0.169 0.000 1.922 106 C HN 0.340 nan 8.230 nan 0.000 0.472 107 V N 4.331 124.385 119.914 0.233 0.000 2.733 107 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 107 V C -0.798 175.333 176.094 0.062 0.000 1.084 107 V CA -0.368 61.979 62.300 0.077 0.000 0.905 107 V CB 1.940 33.774 31.823 0.018 0.000 1.010 107 V HN 0.926 nan 8.190 nan 0.000 0.424 108 E N 3.702 123.873 120.200 -0.047 0.000 2.238 108 E HA 0.708 5.058 4.350 -0.000 0.000 0.267 108 E C -1.748 174.876 176.600 0.041 0.000 0.887 108 E CA -0.529 55.938 56.400 0.112 0.000 0.769 108 E CB 2.618 32.440 29.700 0.203 0.000 1.187 108 E HN 0.477 nan 8.360 nan 0.000 0.416 109 F N 1.762 121.868 119.950 0.260 0.000 2.546 109 F HA 0.522 5.049 4.527 -0.000 0.000 0.320 109 F C -0.053 175.798 175.800 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 1.684 122.356 120.570 0.171 0.000 2.934 110 I HA 0.330 4.500 4.170 -0.000 0.000 0.306 110 I C -0.975 175.124 176.117 -0.031 0.000 1.110 110 I CA -0.850 60.373 61.300 -0.127 0.000 1.019 110 I CB 2.237 39.855 38.000 -0.637 0.000 1.227 110 I HN 0.608 nan 8.210 nan 0.000 0.434 111 N N 1.138 119.800 118.700 -0.064 0.000 2.752 111 N HA 0.222 4.962 4.740 -0.000 0.000 0.260 111 N C 0.353 175.875 175.510 0.019 0.000 1.562 111 N CA -0.045 52.984 53.050 -0.035 0.000 0.788 111 N CB 0.637 39.080 38.487 -0.073 0.000 1.192 111 N HN 0.352 nan 8.380 nan 0.000 0.503 112 S N 0.738 116.465 115.700 0.045 0.000 2.383 112 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 112 S C 1.433 176.181 174.600 0.246 0.000 1.030 112 S CA 1.663 59.964 58.200 0.169 0.000 1.002 112 S CB -0.278 62.972 63.200 0.082 0.000 0.829 112 S HN 0.816 nan 8.310 nan 0.000 0.467 113 N N 0.729 119.478 118.700 0.082 0.000 2.336 113 N HA 0.181 4.921 4.740 -0.000 0.000 0.189 113 N C 0.936 176.332 175.510 -0.191 0.000 1.113 113 N CA 0.725 53.806 53.050 0.051 0.000 0.858 113 N CB -0.630 37.871 38.487 0.024 0.000 0.970 113 N HN 0.328 nan 8.380 nan 0.000 0.471 114 G N 0.108 108.562 108.800 -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 0.983 175.563 174.900 -0.533 0.000 1.012 114 G CA 0.900 45.262 45.100 -1.230 0.000 0.749 114 G HN 0.702 nan 8.290 nan 0.000 0.512 115 S N -1.015 114.517 115.700 -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 0.476 58.581 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 3.464 123.938 120.570 -0.159 0.000 2.668 116 I HA 0.116 4.286 4.170 -0.000 0.000 0.285 116 I C 0.663 176.717 176.117 -0.104 0.000 1.168 116 I CA 0.084 61.310 61.300 -0.122 0.000 1.424 116 I CB 0.133 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 4.124 119.776 115.700 -0.080 0.000 2.752 117 S HA 0.331 4.801 4.470 -0.000 0.000 0.284 117 S C 0.539 175.106 174.600 -0.055 0.000 1.189 117 S CA -0.348 57.816 58.200 -0.060 0.000 0.835 117 S CB 1.305 64.475 63.200 -0.050 0.000 1.192 117 S HN 0.407 nan 8.310 nan 0.000 0.506 118 V N -0.758 119.131 119.914 -0.042 0.000 2.515 118 V HA -0.001 4.119 4.120 -0.000 0.000 0.250 118 V C 2.357 178.427 176.094 -0.041 0.000 1.058 118 V CA 2.196 64.471 62.300 -0.041 0.000 1.064 118 V CB -2.089 29.715 31.823 -0.030 0.000 0.675 118 V HN 1.154 nan 8.190 nan 0.000 0.461 119 T N -1.998 112.534 114.554 -0.037 0.000 3.014 119 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 119 T C 0.954 175.630 174.700 -0.039 0.000 1.078 119 T CA 1.046 63.126 62.100 -0.034 0.000 1.135 119 T CB -0.709 68.144 68.868 -0.026 0.000 0.895 119 T HN 0.655 nan 8.240 nan 0.000 0.480 120 N N 2.950 121.622 118.700 -0.046 0.000 2.813 120 N HA 0.276 5.016 4.740 -0.000 0.000 0.282 120 N C -2.957 172.512 175.510 -0.068 0.000 1.748 120 N CA -1.336 51.683 53.050 -0.050 0.000 0.860 120 N CB 1.889 40.350 38.487 -0.044 0.000 1.204 120 N HN 0.426 nan 8.380 nan 0.000 0.490 121 P HA 0.129 nan 4.420 nan 0.000 0.279 121 P C -0.576 176.648 177.300 -0.128 0.000 1.282 121 P CA -0.486 62.553 63.100 -0.101 0.000 0.788 121 P CB 1.768 33.408 31.700 -0.099 0.000 1.139 122 L N 0.668 121.791 121.223 -0.167 0.000 2.295 122 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 122 L C -0.600 176.108 176.870 -0.271 0.000 1.018 122 L CA -0.245 54.456 54.840 -0.232 0.000 0.841 122 L CB 0.704 42.597 42.059 -0.276 0.000 1.218 122 L HN 0.323 nan 8.230 nan 0.000 0.424 123 T N 6.094 120.496 114.554 -0.254 0.000 2.767 123 T HA 0.526 4.876 4.350 -0.000 0.000 0.288 123 T C -0.051 174.466 174.700 -0.304 0.000 0.963 123 T CA -0.126 61.826 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 -1.141 174.721 176.000 -0.230 0.000 1.021 125 Q CA -0.719 54.970 55.803 -0.189 0.000 0.784 125 Q CB 1.792 30.451 28.738 -0.131 0.000 1.243 125 Q HN 0.807 nan 8.270 nan 0.000 0.465 126 A N 5.716 128.361 122.820 -0.292 0.000 2.260 126 A HA 0.319 4.639 4.320 -0.000 0.000 0.312 126 A C 0.026 177.492 177.584 -0.196 0.000 1.321 126 A CA -0.643 51.098 52.037 -0.494 0.000 0.928 126 A CB 0.231 18.653 19.000 -0.962 0.000 1.158 126 A HN 0.797 nan 8.150 nan 0.000 0.542 127 I N 3.132 123.655 120.570 -0.079 0.000 3.252 127 I HA -0.167 4.003 4.170 -0.000 0.000 0.331 127 I C 0.846 177.064 176.117 0.168 0.000 1.237 127 I CA 1.581 62.920 61.300 0.065 0.000 1.436 127 I CB -1.499 36.562 38.000 0.102 0.000 1.338 127 I HN 0.935 nan 8.210 nan 0.000 0.512 128 D N 3.498 123.961 120.400 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 55.901 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 -0.680 115.122 115.700 0.169 0.000 2.611 129 S HA 0.730 5.200 4.470 -0.000 0.000 0.268 129 S C -1.346 173.373 174.600 0.199 0.000 1.156 129 S CA -0.966 57.311 58.200 0.128 0.000 0.817 129 S CB 1.450 64.704 63.200 0.089 0.000 1.122 129 S HN 0.382 nan 8.310 nan 0.000 0.466 130 I N 1.326 121.969 120.570 0.122 0.000 2.406 130 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 130 I C 0.075 176.282 176.117 0.150 0.000 0.999 130 I CA -0.733 60.663 61.300 0.160 0.000 1.124 130 I CB 1.887 39.916 38.000 0.049 0.000 1.289 130 I HN 0.725 nan 8.210 nan 0.000 0.441 131 K N 4.555 125.066 120.400 0.184 0.000 2.448 131 K HA 0.201 4.521 4.320 -0.000 0.000 0.278 131 K C 1.078 177.769 176.600 0.152 0.000 1.009 131 K CA 1.019 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 -0.365 174.598 174.900 0.106 0.000 0.977 132 G CA 0.288 45.448 45.100 0.101 0.000 0.659 132 G HN 0.494 nan 8.290 nan 0.000 0.533 133 V N 0.436 120.402 119.914 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 3.869 119.568 115.700 -0.001 0.000 2.409 134 S HA 0.663 5.133 4.470 -0.000 0.000 0.308 134 S C 0.732 175.318 174.600 -0.023 0.000 1.080 134 S CA 0.444 58.641 58.200 -0.006 0.000 1.081 134 S CB 0.551 63.748 63.200 -0.005 0.000 1.009 134 S HN 1.563 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 -0.712 44.364 45.100 -0.040 0.000 0.946 135 G HN 0.568 nan 8.290 nan 0.000 0.565 136 N N 0.470 119.117 118.700 -0.089 0.000 2.503 136 N HA 0.479 5.219 4.740 -0.000 0.000 0.267 136 N C -0.068 175.340 175.510 -0.170 0.000 1.214 136 N CA -0.354 52.616 53.050 -0.133 0.000 0.959 136 N CB 1.449 39.857 38.487 -0.133 0.000 1.142 136 N HN 0.740 nan 8.380 nan 0.000 0.455 137 L N 1.642 122.718 121.223 -0.244 0.000 2.265 137 L HA 0.319 4.659 4.340 -0.000 0.000 0.288 137 L C -0.966 175.731 176.870 -0.289 0.000 1.058 137 L CA -0.416 54.227 54.840 -0.327 0.000 0.809 137 L CB 0.747 42.499 42.059 -0.510 0.000 1.179 137 L HN 0.202 nan 8.230 nan 0.000 0.429 138 V N 6.452 126.229 119.914 -0.228 0.000 2.328 138 V HA 0.385 4.505 4.120 -0.000 0.000 0.278 138 V C -0.147 175.841 176.094 -0.175 0.000 1.021 138 V CA -0.686 61.502 62.300 -0.187 0.000 0.838 138 V CB 1.361 33.106 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 62.359 62.300 -0.159 0.000 0.889 139 V CB 1.399 33.100 31.823 -0.203 0.000 0.985 139 V HN 1.004 nan 8.190 nan 0.000 0.459 140 T N -0.766 113.739 114.554 -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 4.588 120.263 115.700 -0.043 0.000 2.411 141 S HA 0.431 4.901 4.470 -0.000 0.000 0.294 141 S C -2.447 172.135 174.600 -0.030 0.000 1.115 141 S CA -1.613 56.576 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 -0.713 176.596 177.300 0.016 0.000 1.215 142 P CA 0.127 63.168 63.100 -0.098 0.000 0.780 142 P CB -0.028 31.599 31.700 -0.121 0.000 0.898 143 Y N -1.719 118.581 120.300 -0.000 0.000 3.168 143 Y HA -0.223 4.327 4.550 -0.000 0.000 0.207 143 Y C 0.874 176.693 175.900 -0.136 0.000 1.280 143 Y CA 1.018 59.099 58.100 -0.032 0.000 1.235 143 Y CB -2.725 35.792 38.460 0.096 0.000 1.370 143 Y HN 0.382 nan 8.280 nan 0.000 0.537 144 S N -0.910 114.783 115.700 -0.012 0.000 2.722 144 S HA 0.846 5.316 4.470 -0.000 0.000 0.292 144 S C -0.378 174.186 174.600 -0.060 0.000 1.135 144 S CA -1.038 57.139 58.200 -0.039 0.000 1.003 144 S CB 2.921 66.108 63.200 -0.021 0.000 1.067 144 S HN 0.297 nan 8.310 nan 0.000 0.546 145 K N 0.917 121.293 120.400 -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 0.076 0.000 0.953 145 K CA -0.559 55.724 56.287 -0.006 0.000 0.863 145 K CB 1.129 33.599 32.500 -0.049 0.000 1.111 145 K HN 0.553 nan 8.250 nan 0.000 0.431 146 V N 3.842 123.849 119.914 0.155 0.000 2.417 146 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 146 V C -0.543 175.744 176.094 0.322 0.000 1.024 146 V CA -0.676 61.745 62.300 0.201 0.000 0.861 146 V CB 1.863 33.738 31.823 0.087 0.000 0.985 146 V HN 0.873 nan 8.190 nan 0.000 0.436 147 T N 6.271 120.991 114.554 0.277 0.000 2.812 147 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 147 T C -0.657 174.230 174.700 0.311 0.000 0.990 147 T CA -0.315 61.954 62.100 0.282 0.000 0.960 147 T CB 1.259 70.248 68.868 0.201 0.000 0.948 147 T HN 0.294 nan 8.240 nan 0.000 0.438 148 L N 3.297 124.729 121.223 0.348 0.000 2.322 148 L HA 0.753 5.093 4.340 -0.000 0.000 0.281 148 L C -0.073 177.104 176.870 0.512 0.000 1.014 148 L CA -0.612 54.470 54.840 0.404 0.000 0.815 148 L CB 1.686 43.918 42.059 0.289 0.000 1.247 148 L HN 0.458 nan 8.230 nan 0.000 0.421 149 R N 2.368 123.175 120.500 0.512 0.000 2.686 149 R HA 0.513 4.853 4.340 -0.000 0.000 0.283 149 R C -1.382 174.995 176.300 0.128 0.000 0.978 149 R CA -0.428 55.867 56.100 0.324 0.000 0.897 149 R CB 1.547 31.943 30.300 0.159 0.000 1.192 149 R HN 0.682 nan 8.270 nan 0.000 0.457 150 C N 7.202 126.266 119.300 -0.392 0.000 2.464 150 C HA 0.384 4.844 4.460 -0.000 0.000 0.370 150 C C 1.498 176.278 174.990 -0.349 0.000 1.267 150 C CA -0.645 57.882 59.018 -0.818 0.000 1.781 150 C CB -1.417 25.582 27.740 -1.235 0.000 2.431 150 C HN 0.889 nan 8.230 nan 0.000 0.556 151 I N 3.552 123.985 120.570 -0.229 0.000 3.928 151 I HA 0.365 4.535 4.170 -0.000 0.000 0.335 151 I C 0.342 176.392 176.117 -0.112 0.000 1.325 151 I CA 0.262 61.492 61.300 -0.117 0.000 1.107 151 I CB -0.207 37.769 38.000 -0.040 0.000 1.014 151 I HN 0.553 nan 8.210 nan 0.000 0.400 152 S N 0.167 115.770 115.700 -0.162 0.000 2.581 152 S HA 0.372 4.842 4.470 -0.000 0.000 0.306 152 S C 0.029 174.548 174.600 -0.135 0.000 1.080 152 S CA 0.078 58.210 58.200 -0.113 0.000 0.925 152 S CB 0.972 64.133 63.200 -0.064 0.000 1.128 152 S HN 0.480 nan 8.310 nan 0.000 0.451 153 S N 3.842 119.477 115.700 -0.109 0.000 3.730 153 S HA 0.367 4.837 4.470 -0.000 0.000 0.218 153 S C 0.758 175.327 174.600 -0.052 0.000 1.053 153 S CA 0.948 59.092 58.200 -0.093 0.000 0.878 153 S CB -0.594 62.537 63.200 -0.114 0.000 1.064 153 S HN 0.680 nan 8.310 nan 0.000 0.583 154 D N 2.145 122.517 120.400 -0.047 0.000 4.541 154 D HA -0.240 4.400 4.640 -0.000 0.000 0.226 154 D C 0.649 176.936 176.300 -0.022 0.000 0.548 154 D CA 2.495 56.477 54.000 -0.030 0.000 1.208 154 D CB -1.236 39.550 40.800 -0.024 0.000 0.737 154 D HN 0.552 nan 8.370 nan 0.000 0.401 155 N N -1.867 116.823 118.700 -0.015 0.000 2.356 155 N HA 0.268 5.008 4.740 -0.000 0.000 0.110 155 N C 0.382 175.891 175.510 -0.001 0.000 1.739 155 N CA 0.527 53.573 53.050 -0.007 0.000 1.227 155 N CB 0.035 38.520 38.487 -0.004 0.000 1.075 155 N HN 0.045 nan 8.380 nan 0.000 0.322 156 S N -0.457 115.245 115.700 0.003 0.000 2.641 156 S HA -0.002 4.468 4.470 -0.000 0.000 0.239 156 S C 0.123 174.731 174.600 0.014 0.000 0.972 156 S CA 1.006 59.212 58.200 0.010 0.000 0.954 156 S CB -1.098 62.108 63.200 0.010 0.000 0.767 156 S HN 0.606 nan 8.310 nan 0.000 0.539 157 T N -0.757 113.801 114.554 0.006 0.000 2.934 157 T HA 0.459 4.809 4.350 -0.000 0.000 0.328 157 T C -0.670 174.028 174.700 -0.003 0.000 1.068 157 T CA -0.612 61.493 62.100 0.009 0.000 1.018 157 T CB 1.418 70.287 68.868 0.002 0.000 1.009 157 T HN -0.121 nan 8.240 nan 0.000 0.471 158 S N 4.254 119.968 115.700 0.024 0.000 2.505 158 S HA 0.577 5.047 4.470 -0.000 0.000 0.280 158 S C -0.397 174.238 174.600 0.058 0.000 1.197 158 S CA -0.504 57.699 58.200 0.005 0.000 1.138 158 S CB -0.130 63.121 63.200 0.085 0.000 1.010 158 S HN 0.700 nan 8.310 nan 0.000 0.480 159 V N 5.340 125.234 119.914 -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 -0.032 0.000 1.035 159 V CA -0.666 61.672 62.300 0.062 0.000 0.896 159 V CB 1.234 33.082 31.823 0.042 0.000 0.986 159 V HN 0.835 nan 8.190 nan 0.000 0.447 160 W N 2.190 123.522 121.300 0.054 0.000 2.799 160 W HA 0.650 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 1.201 30.710 29.460 0.082 0.000 1.427 160 W HN 0.431 nan 8.180 nan 0.000 0.547 161 N N 0.352 119.278 118.700 0.377 0.000 2.405 161 N HA 0.494 5.234 4.740 -0.000 0.000 0.285 161 N C -1.630 174.099 175.510 0.364 0.000 1.262 161 N CA -0.646 52.586 53.050 0.303 0.000 0.773 161 N CB 2.127 40.697 38.487 0.137 0.000 1.490 161 N HN 0.396 nan 8.380 nan 0.000 0.486 162 Y N -1.629 118.739 120.300 0.113 0.000 2.638 162 Y HA 0.753 5.303 4.550 -0.000 0.000 0.339 162 Y C -0.879 175.063 175.900 0.071 0.000 1.084 162 Y CA -1.205 56.956 58.100 0.102 0.000 1.068 162 Y CB 0.789 39.290 38.460 0.069 0.000 1.294 162 Y HN 0.406 nan 8.280 nan 0.000 0.480 163 S N 1.625 117.358 115.700 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 -1.091 175.050 176.117 0.040 0.000 1.048 164 I CA -0.466 60.893 61.300 0.098 0.000 1.062 164 I CB 1.607 39.693 38.000 0.143 0.000 1.238 164 I HN 0.958 nan 8.210 nan 0.000 0.426 165 E N 3.882 124.098 120.200 0.026 0.000 2.416 165 E HA 0.558 4.908 4.350 -0.000 0.000 0.273 165 E C -1.086 175.498 176.600 -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 1.198 116.878 115.700 -0.035 0.000 2.545 166 S HA 0.127 4.597 4.470 -0.000 0.000 0.275 166 S C 0.925 175.424 174.600 -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 63.771 63.200 -0.018 0.000 0.938 166 S HN 0.500 nan 8.310 nan 0.000 0.496 167 M N 1.554 120.938 119.600 -0.359 0.000 2.200 167 M HA 0.061 4.541 4.480 -0.000 0.000 0.265 167 M C -0.590 175.268 176.300 -0.736 0.000 1.066 167 M CA 1.459 56.349 55.300 -0.685 0.000 1.127 167 M CB -0.026 31.873 32.600 -1.170 0.000 1.379 167 M HN 0.501 nan 8.290 nan 0.000 0.420 168 F N -0.475 119.459 119.950 -0.026 0.000 2.594 168 F HA 0.759 5.286 4.527 -0.000 0.000 0.335 168 F C 0.578 176.358 175.800 -0.034 0.000 1.058 168 F CA -1.332 56.637 58.000 -0.051 0.000 0.981 168 F CB 0.998 39.930 39.000 -0.114 0.000 1.289 168 F HN 0.110 nan 8.300 nan 0.000 0.490 169 G N 0.453 109.362 108.800 0.182 0.000 2.334 169 G HA2 0.096 4.056 3.960 -0.000 0.000 0.566 169 G HA3 0.096 4.056 3.960 -0.000 0.000 0.566 169 G C -1.973 172.967 174.900 0.066 0.000 1.413 169 G CA -1.225 43.929 45.100 0.091 0.000 0.993 169 G HN 0.574 nan 8.290 nan 0.000 0.642 170 Q N 0.156 119.985 119.800 0.049 0.000 2.421 170 Q HA 0.380 4.720 4.340 -0.000 0.000 0.242 170 Q C 0.622 176.637 176.000 0.025 0.000 1.024 170 Q CA -0.157 55.677 55.803 0.050 0.000 0.891 170 Q CB 0.914 29.694 28.738 0.070 0.000 1.222 170 Q HN 0.540 nan 8.270 nan 0.000 0.483 171 K N 0.743 121.157 120.400 0.024 0.000 2.355 171 K HA 0.013 4.333 4.320 -0.000 0.000 0.198 171 K C 0.374 176.972 176.600 -0.003 0.000 1.039 171 K CA -0.125 56.164 56.287 0.004 0.000 1.075 171 K CB 0.607 33.114 32.500 0.012 0.000 0.870 171 K HN 0.483 nan 8.250 nan 0.000 0.540 172 E N 1.881 122.090 120.200 0.015 0.000 2.436 172 E HA -0.034 4.316 4.350 -0.000 0.000 0.262 172 E C -0.665 175.923 176.600 -0.019 0.000 1.063 172 E CA 0.326 56.741 56.400 0.024 0.000 0.944 172 E CB 1.171 30.913 29.700 0.071 0.000 0.950 172 E HN -0.101 nan 8.360 nan 0.000 0.444 173 S N 2.547 118.254 115.700 0.010 0.000 2.456 173 S HA 0.320 4.790 4.470 -0.000 0.000 0.316 173 S C -1.544 173.097 174.600 0.069 0.000 1.089 173 S CA -1.447 56.754 58.200 0.002 0.000 1.101 173 S CB 1.100 64.317 63.200 0.029 0.000 0.995 173 S HN 0.494 nan 8.310 nan 0.000 0.468 174 P HA 0.272 nan 4.420 nan 0.000 0.237 174 P C -0.160 177.297 177.300 0.262 0.000 1.178 174 P CA 0.206 63.444 63.100 0.231 0.000 0.766 174 P CB 0.082 31.993 31.700 0.352 0.000 0.876 175 A N -0.435 122.516 122.820 0.218 0.000 2.573 175 A HA 0.547 4.867 4.320 -0.000 0.000 0.299 175 A C -1.490 176.244 177.584 0.251 0.000 1.060 175 A CA -0.541 51.652 52.037 0.259 0.000 0.736 175 A CB 1.090 20.252 19.000 0.270 0.000 1.280 175 A HN 0.002 nan 8.150 nan 0.000 0.401 176 E N 1.438 121.809 120.200 0.285 0.000 2.406 176 E HA 0.548 4.898 4.350 -0.000 0.000 0.297 176 E C -0.306 176.375 176.600 0.134 0.000 0.917 176 E CA 0.200 56.732 56.400 0.221 0.000 0.795 176 E CB 1.660 31.432 29.700 0.120 0.000 1.285 176 E HN 2.022 nan 8.360 nan 0.000 0.400 177 G N 1.549 110.399 108.800 0.083 0.000 2.325 177 G HA2 0.356 4.316 3.960 -0.000 0.000 0.295 177 G HA3 0.356 4.316 3.960 -0.000 0.000 0.295 177 G C -1.299 173.381 174.900 -0.366 0.000 1.274 177 G CA -0.456 44.440 45.100 -0.339 0.000 0.857 177 G HN 0.326 nan 8.290 nan 0.000 0.499 178 T N 0.798 114.963 114.554 -0.650 0.000 2.886 178 T HA 0.651 5.001 4.350 -0.000 0.000 0.292 178 T C -1.245 173.185 174.700 -0.450 0.000 1.012 178 T CA -0.267 61.664 62.100 -0.281 0.000 0.982 178 T CB 1.347 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 1.741 123.035 121.300 -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 1.629 31.077 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 52.713 53.050 0.101 0.000 0.983 180 N CB 1.310 39.830 38.487 0.056 0.000 1.139 180 N HN 0.157 nan 8.380 nan 0.000 0.465 181 I N 2.381 122.986 120.570 0.057 0.000 2.291 181 I HA 0.046 4.216 4.170 -0.000 0.000 0.292 181 I C 0.686 176.815 176.117 0.021 0.000 1.064 181 I CA -0.413 60.906 61.300 0.031 0.000 1.269 181 I CB 0.239 38.248 38.000 0.014 0.000 1.418 181 I HN 0.619 nan 8.210 nan 0.000 0.485 182 S N 3.095 118.806 115.700 0.019 0.000 2.553 182 S HA -0.077 4.393 4.470 -0.000 0.000 0.271 182 S C 1.586 176.188 174.600 0.004 0.000 1.362 182 S CA 0.066 58.273 58.200 0.012 0.000 1.010 182 S CB 0.554 63.759 63.200 0.008 0.000 0.865 182 S HN 0.795 nan 8.310 nan 0.000 0.543 183 T N -1.206 113.350 114.554 0.003 0.000 2.897 183 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 183 T C 1.837 176.535 174.700 -0.004 0.000 1.084 183 T CA 1.326 63.426 62.100 -0.000 0.000 1.123 183 T CB -1.265 67.603 68.868 -0.000 0.000 0.865 183 T HN 0.959 nan 8.240 nan 0.000 0.496 184 S N 1.060 116.757 115.700 -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 0.463 58.657 58.200 -0.010 0.000 0.944 184 S CB -1.074 62.119 63.200 -0.012 0.000 0.762 184 S HN 1.404 nan 8.310 nan 0.000 0.526 185 G N -0.225 108.568 108.800 -0.012 0.000 2.147 185 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 185 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 185 G C -0.057 174.829 174.900 -0.024 0.000 1.005 185 G CA 0.256 45.347 45.100 -0.015 0.000 0.713 185 G HN 1.223 nan 8.290 nan 0.000 0.515 186 S N -1.905 113.779 115.700 -0.027 0.000 2.543 186 S HA 0.705 5.175 4.470 -0.000 0.000 0.274 186 S C -1.202 173.369 174.600 -0.048 0.000 1.149 186 S CA 0.232 58.406 58.200 -0.044 0.000 0.866 186 S CB 2.266 65.436 63.200 -0.049 0.000 1.111 186 S HN 1.682 nan 8.310 nan 0.000 0.457 187 V N 3.218 123.088 119.914 -0.073 0.000 2.808 187 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 187 V C -1.828 174.174 176.094 -0.154 0.000 1.099 187 V CA -0.604 61.645 62.300 -0.086 0.000 0.920 187 V CB 2.150 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 5.704 126.007 120.400 -0.162 0.000 2.193 188 D HA 0.563 5.203 4.640 -0.000 0.000 0.244 188 D C -0.485 175.635 176.300 -0.300 0.000 1.064 188 D CA 0.246 54.120 54.000 -0.209 0.000 0.845 188 D CB 1.970 42.678 40.800 -0.153 0.000 1.148 188 D HN 0.489 nan 8.370 nan 0.000 0.464 189 I N 3.482 123.815 120.570 -0.395 0.000 2.420 189 I HA 0.225 4.395 4.170 -0.000 0.000 0.282 189 I C -2.417 173.476 176.117 -0.373 0.000 1.019 189 I CA -2.087 58.864 61.300 -0.581 0.000 1.130 189 I CB 2.058 39.489 38.000 -0.949 0.000 1.262 189 I HN -0.077 nan 8.210 nan 0.000 0.454 190 P HA 0.175 nan 4.420 nan 0.000 0.271 190 P C 0.391 177.650 177.300 -0.069 0.000 1.226 190 P CA 0.066 63.077 63.100 -0.148 0.000 0.765 190 P CB 0.923 32.500 31.700 -0.205 0.000 0.835 191 L N 3.490 124.681 121.223 -0.054 0.000 2.189 191 L HA 0.251 4.591 4.340 -0.000 0.000 0.199 191 L C 0.502 177.549 176.870 0.295 0.000 1.074 191 L CA 0.893 55.749 54.840 0.028 0.000 0.783 191 L CB -0.257 41.706 42.059 -0.161 0.000 0.955 191 L HN 0.389 nan 8.230 nan 0.000 0.460 192 F N -4.353 115.787 119.950 0.318 0.000 2.770 192 F HA 0.375 4.902 4.527 -0.000 0.000 0.313 192 F C -0.266 175.567 175.800 0.054 0.000 1.154 192 F CA -1.330 56.856 58.000 0.311 0.000 0.923 192 F CB 0.390 39.585 39.000 0.324 0.000 1.301 192 F HN -0.190 nan 8.300 nan 0.000 0.449 193 H N 2.446 121.429 119.070 -0.145 0.000 2.897 193 H HA 0.178 4.734 4.556 -0.000 0.000 0.347 193 H C 1.344 176.599 175.328 -0.121 0.000 1.068 193 H CA 0.952 56.608 56.048 -0.653 0.000 1.426 193 H CB 1.361 30.774 29.762 -0.582 0.000 1.410 193 H HN 0.907 nan 8.280 nan 0.000 0.597 194 R N 1.565 121.731 120.500 -0.558 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 0.042 0.000 1.145 194 R CA 2.044 58.028 56.100 -0.194 0.000 0.984 194 R CB -0.580 29.541 30.300 -0.298 0.000 0.869 194 R HN 0.575 nan 8.270 nan 0.000 0.455 195 T N -2.904 111.772 114.554 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 0.055 120.188 120.200 -0.111 0.000 2.112 196 E HA 0.089 4.439 4.350 -0.000 0.000 0.190 196 E C -0.585 175.407 176.600 -1.013 0.000 0.979 196 E CA 0.706 56.750 56.400 -0.594 0.000 0.814 196 E CB 0.122 29.380 29.700 -0.736 0.000 0.762 196 E HN 0.608 nan 8.360 nan 0.000 0.460 197 Y N -1.097 119.103 120.300 -0.166 0.000 2.562 197 Y HA 0.239 4.789 4.550 -0.000 0.000 0.345 197 Y C 0.230 176.107 175.900 -0.039 0.000 1.045 197 Y CA -1.030 56.937 58.100 -0.222 0.000 1.028 197 Y CB 1.275 39.390 38.460 -0.575 0.000 1.297 197 Y HN -0.218 nan 8.280 nan 0.000 0.463 198 N N 0.398 119.174 118.700 0.126 0.000 2.409 198 N HA 0.111 4.851 4.740 -0.000 0.000 0.174 198 N C -0.274 175.299 175.510 0.106 0.000 1.037 198 N CA 0.506 53.616 53.050 0.100 0.000 0.898 198 N CB 0.638 39.158 38.487 0.055 0.000 1.010 198 N HN 0.430 nan 8.380 nan 0.000 0.445 199 M N 0.456 120.110 119.600 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 -0.700 54.632 55.300 0.054 0.000 0.892 199 M CB 2.070 34.681 32.600 0.019 0.000 1.712 199 M HN -0.047 nan 8.290 nan 0.000 0.462 200 A N 3.456 126.292 122.820 0.027 0.000 2.556 200 A HA 0.810 5.130 4.320 -0.000 0.000 0.294 200 A C -1.801 175.777 177.584 -0.010 0.000 1.091 200 A CA -0.699 51.329 52.037 -0.014 0.000 0.704 200 A CB 1.924 21.008 19.000 0.140 0.000 1.300 200 A HN 0.756 nan 8.150 nan 0.000 0.406 201 K N 0.995 121.385 120.400 -0.018 0.000 2.397 201 K HA 0.783 5.103 4.320 -0.000 0.000 0.253 201 K C -1.336 175.272 176.600 0.014 0.000 0.932 201 K CA -0.381 55.906 56.287 -0.000 0.000 0.795 201 K CB 0.941 33.447 32.500 0.009 0.000 1.159 201 K HN 0.814 nan 8.250 nan 0.000 0.424 202 L N 1.707 122.942 121.223 0.020 0.000 2.359 202 L HA 0.683 5.023 4.340 -0.000 0.000 0.256 202 L C -1.135 175.749 176.870 0.023 0.000 1.026 202 L CA -1.338 53.532 54.840 0.050 0.000 0.828 202 L CB 1.632 43.759 42.059 0.112 0.000 1.406 202 L HN 0.397 nan 8.230 nan 0.000 0.413 203 L N 1.879 123.123 121.223 0.036 0.000 2.341 203 L HA 0.757 5.097 4.340 -0.000 0.000 0.278 203 L C -0.943 175.952 176.870 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 0.527 4.647 4.120 -0.000 0.000 0.301 204 V C -0.401 175.707 176.094 0.024 0.000 1.034 204 V CA -0.366 61.958 62.300 0.039 0.000 0.865 204 V CB 2.193 34.037 31.823 0.035 0.000 0.995 204 V HN 0.771 nan 8.190 nan 0.000 0.424 205 T N 3.650 118.226 114.554 0.037 0.000 2.890 205 T HA 0.385 4.735 4.350 -0.000 0.000 0.295 205 T C -0.591 174.129 174.700 0.033 0.000 0.993 205 T CA -0.275 61.841 62.100 0.027 0.000 0.979 205 T CB 0.914 69.797 68.868 0.025 0.000 0.967 205 T HN 0.683 nan 8.240 nan 0.000 0.441 206 C N 3.372 122.685 119.300 0.022 0.000 2.351 206 C HA 0.789 5.249 4.460 -0.000 0.000 0.326 206 C C 0.124 175.123 174.990 0.016 0.000 1.272 206 C CA -0.750 58.281 59.018 0.022 0.000 1.650 206 C CB 0.575 28.323 27.740 0.013 0.000 2.257 206 C HN 0.931 nan 8.230 nan 0.000 0.505 207 Q N 1.923 121.734 119.800 0.017 0.000 2.345 207 Q HA 0.534 4.874 4.340 -0.000 0.000 0.275 207 Q C -0.419 175.587 176.000 0.010 0.000 1.063 207 Q CA -0.133 55.677 55.803 0.012 0.000 0.819 207 Q CB 1.952 30.697 28.738 0.011 0.000 1.356 207 Q HN 0.878 nan 8.270 nan 0.000 0.418 208 S N 1.043 116.748 115.700 0.007 0.000 2.592 208 S HA 0.140 4.610 4.470 -0.000 0.000 0.271 208 S C 1.445 176.048 174.600 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 1.505 177.600 176.094 0.000 0.000 1.092 209 V CA 2.035 64.336 62.300 0.001 0.000 1.110 209 V CB -1.273 30.550 31.823 0.001 0.000 0.685 209 V HN 1.008 nan 8.190 nan 0.000 0.481 210 D N -0.324 120.077 120.400 0.001 0.000 2.398 210 D HA 0.192 4.832 4.640 -0.000 0.000 0.210 210 D C 1.605 177.905 176.300 0.001 0.000 1.094 210 D CA 0.589 54.589 54.000 0.000 0.000 0.839 210 D CB 0.404 41.204 40.800 0.000 0.000 0.963 210 D HN 0.848 nan 8.370 nan 0.000 0.506 211 G N 2.709 111.510 108.800 0.002 0.000 2.187 211 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.261 211 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.261 211 G C 1.171 176.073 174.900 0.002 0.000 1.000 211 G CA 0.821 45.923 45.100 0.002 0.000 0.718 211 G HN 0.599 nan 8.290 nan 0.000 0.519 212 R N -0.575 119.927 120.500 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 0.853 56.954 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 1.139 121.541 120.400 0.003 0.000 2.292 213 K HA 0.509 4.829 4.320 -0.000 0.000 0.257 213 K C -1.326 175.276 176.600 0.004 0.000 0.940 213 K CA -0.601 55.687 56.287 0.003 0.000 0.811 213 K CB 2.252 34.753 32.500 0.002 0.000 1.120 213 K HN 0.099 nan 8.250 nan 0.000 0.428 214 I N 1.568 122.141 120.570 0.004 0.000 2.787 214 I HA 0.327 4.497 4.170 -0.000 0.000 0.294 214 I C -2.091 174.029 176.117 0.004 0.000 1.365 214 I CA -0.511 60.792 61.300 0.005 0.000 1.029 214 I CB 1.790 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 4.676 125.078 120.400 0.004 0.000 2.502 215 K HA 0.742 5.062 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 0.990 115.542 114.554 -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 61.331 62.100 -0.009 0.000 0.999 216 T CB 1.707 70.571 68.868 -0.008 0.000 1.098 216 T HN 0.727 nan 8.240 nan 0.000 0.477 217 A N 1.695 124.490 122.820 -0.042 0.000 2.604 217 A HA 0.765 5.085 4.320 -0.000 0.000 0.295 217 A C -1.350 176.148 177.584 -0.143 0.000 1.067 217 A CA -0.852 51.132 52.037 -0.088 0.000 0.683 217 A CB 1.615 20.583 19.000 -0.053 0.000 1.281 217 A HN 0.824 nan 8.150 nan 0.000 0.407 218 E N 0.618 120.626 120.200 -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 0.990 30.313 29.700 -0.628 0.000 1.125 218 E HN 0.461 nan 8.360 nan 0.000 0.397 219 I N 3.619 124.066 120.570 -0.206 0.000 2.534 219 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 219 I C -0.932 175.156 176.117 -0.047 0.000 1.077 219 I CA -0.775 60.474 61.300 -0.085 0.000 1.051 219 I CB 1.913 39.925 38.000 0.019 0.000 1.234 219 I HN 0.385 nan 8.210 nan 0.000 0.425 220 N N 6.579 125.298 118.700 0.030 0.000 2.421 220 N HA 0.705 5.445 4.740 -0.000 0.000 0.285 220 N C -0.898 174.538 175.510 -0.124 0.000 1.027 220 N CA -0.466 52.586 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 0.617 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 -1.260 174.810 176.117 -0.078 0.000 1.049 221 I CA -1.229 59.930 61.300 -0.236 0.000 1.063 221 I CB 2.013 39.714 38.000 -0.498 0.000 1.248 221 I HN 0.161 nan 8.210 nan 0.000 0.424 222 L N 6.381 127.569 121.223 -0.057 0.000 2.333 222 L HA 0.555 4.895 4.340 -0.000 0.000 0.280 222 L C -0.841 176.040 176.870 0.019 0.000 1.004 222 L CA -0.462 54.378 54.840 0.000 0.000 0.820 222 L CB 1.799 43.856 42.059 -0.004 0.000 1.247 222 L HN 0.526 nan 8.230 nan 0.000 0.416 223 V N 4.612 124.563 119.914 0.063 0.000 2.389 223 V HA 0.207 4.327 4.120 -0.000 0.000 0.264 223 V C -0.118 176.000 176.094 0.040 0.000 1.049 223 V CA -0.400 61.941 62.300 0.068 0.000 0.932 223 V CB 0.739 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 3.908 124.321 120.400 0.022 0.000 2.468 224 D HA 0.081 4.721 4.640 -0.000 0.000 0.218 224 D C 1.211 177.517 176.300 0.010 0.000 1.155 224 D CA 0.085 54.093 54.000 0.014 0.000 0.924 224 D CB 1.515 42.321 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 -0.094 4.256 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 1.117 63.219 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 1.845 121.761 119.914 0.002 0.000 2.407 226 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 226 V C 1.847 177.941 176.094 0.000 0.000 1.055 226 V CA 1.922 64.223 62.300 0.001 0.000 1.049 226 V CB -0.541 31.283 31.823 0.002 0.000 0.662 226 V HN 0.598 nan 8.190 nan 0.000 0.455 227 N N -0.906 117.794 118.700 0.001 0.000 2.230 227 N HA 0.090 4.830 4.740 -0.000 0.000 0.202 227 N C 0.221 175.730 175.510 -0.002 0.000 1.119 227 N CA 0.308 53.358 53.050 0.000 0.000 0.851 227 N CB 0.516 39.004 38.487 0.002 0.000 0.990 227 N HN 0.255 nan 8.380 nan 0.000 0.497 228 S N 1.110 116.807 115.700 -0.006 0.000 3.631 228 S HA -0.166 4.304 4.470 -0.000 0.000 0.366 228 S C -0.395 174.200 174.600 -0.008 0.000 0.993 228 S CA 0.991 59.184 58.200 -0.012 0.000 1.167 228 S CB -1.081 62.110 63.200 -0.015 0.000 0.909 228 S HN 0.493 nan 8.310 nan 0.000 0.478 229 E N -1.017 119.183 120.200 -0.001 0.000 2.445 229 E HA 0.738 5.088 4.350 -0.000 0.000 0.273 229 E C -0.909 175.698 176.600 0.012 0.000 0.961 229 E CA -0.968 55.436 56.400 0.007 0.000 0.807 229 E CB 2.196 31.902 29.700 0.011 0.000 1.362 229 E HN 0.123 nan 8.360 nan 0.000 0.453 230 V N 2.261 122.190 119.914 0.025 0.000 2.524 230 V HA 0.428 4.548 4.120 -0.000 0.000 0.297 230 V C -1.203 174.902 176.094 0.018 0.000 1.035 230 V CA -0.445 61.867 62.300 0.020 0.000 0.867 230 V CB 0.986 32.829 31.823 0.034 0.000 1.004 230 V HN 0.534 nan 8.190 nan 0.000 0.426 231 I N 6.555 127.120 120.570 -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 0.174 61.467 61.300 -0.012 0.000 1.348 231 I CB 1.866 39.862 38.000 -0.007 0.000 1.417 231 I HN 0.821 nan 8.210 nan 0.000 0.521 232 S N 3.086 118.761 115.700 -0.042 0.000 2.599 232 S HA 0.633 5.103 4.470 -0.000 0.000 0.287 232 S C -0.650 173.948 174.600 -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 65.137 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 0.776 nan 8.310 nan 0.000 0.481 234 E N 4.037 124.339 120.200 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 0.622 30.377 29.700 0.092 0.000 1.081 234 E HN 0.693 nan 8.360 nan 0.000 0.396 235 Y N 1.288 121.604 120.300 0.027 0.000 2.840 235 Y HA 0.612 5.162 4.550 -0.000 0.000 0.324 235 Y C -0.026 175.887 175.900 0.021 0.000 1.378 235 Y CA -0.880 57.233 58.100 0.020 0.000 1.077 235 Y CB 0.303 38.770 38.460 0.012 0.000 1.361 235 Y HN 0.512 nan 8.280 nan 0.000 0.459 236 A N -0.225 122.692 122.820 0.161 0.000 2.783 236 A HA -0.112 4.208 4.320 -0.000 0.000 0.292 236 A C -0.336 177.244 177.584 -0.007 0.000 1.495 236 A CA 0.702 52.779 52.037 0.067 0.000 0.787 236 A CB -2.712 16.309 19.000 0.034 0.000 1.017 236 A HN 0.977 nan 8.150 nan 0.000 0.516 237 V N 0.272 120.192 119.914 0.010 0.000 2.572 237 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 237 V C 0.682 176.781 176.094 0.008 0.000 1.039 237 V CA 1.061 63.360 62.300 -0.000 0.000 1.055 237 V CB 1.049 32.880 31.823 0.014 0.000 0.969 237 V HN 0.581 nan 8.190 nan 0.000 0.482 238 M N 6.039 125.640 119.600 0.001 0.000 2.386 238 M HA 0.595 5.075 4.480 -0.000 0.000 0.293 238 M C -0.643 175.659 176.300 0.004 0.000 1.120 238 M CA -0.449 54.855 55.300 0.006 0.000 0.909 238 M CB 2.832 35.435 32.600 0.005 0.000 1.661 238 M HN 0.546 nan 8.290 nan 0.000 0.452 239 R N 1.002 121.506 120.500 0.006 0.000 2.837 239 R HA 0.766 5.106 4.340 -0.000 0.000 0.271 239 R C -0.329 175.974 176.300 0.006 0.000 0.993 239 R CA -0.791 55.312 56.100 0.005 0.000 0.931 239 R CB 2.480 32.783 30.300 0.006 0.000 1.206 239 R HN 0.496 nan 8.270 nan 0.000 0.474 240 V N -0.375 119.542 119.914 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 1.038 63.341 62.300 0.005 0.000 1.279 240 V CB 0.858 32.684 31.823 0.004 0.000 1.118 240 V HN 0.968 nan 8.190 nan 0.000 0.504 241 G N 2.307 111.109 108.800 0.004 0.000 3.496 241 G HA2 0.063 4.023 3.960 -0.000 0.000 0.273 241 G HA3 0.063 4.023 3.960 -0.000 0.000 0.273 241 G C 0.128 175.029 174.900 0.003 0.000 1.279 241 G CA -0.282 44.820 45.100 0.003 0.000 1.041 241 G HN 0.747 nan 8.290 nan 0.000 0.539 242 N N -0.467 118.235 118.700 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 52.771 53.050 0.003 0.000 0.943 242 N CB 1.401 39.891 38.487 0.004 0.000 1.080 242 N HN 0.192 nan 8.380 nan 0.000 0.477 243 E N 1.109 121.311 120.200 0.002 0.000 2.160 243 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 243 E C -0.085 176.517 176.600 0.003 0.000 0.991 243 E CA 1.012 57.413 56.400 0.002 0.000 0.810 243 E CB 0.221 29.922 29.700 0.001 0.000 0.742 243 E HN 0.648 nan 8.360 nan 0.000 0.466 244 T N -0.203 114.352 114.554 0.003 0.000 2.906 244 T HA 0.195 4.545 4.350 -0.000 0.000 0.295 244 T C -0.282 174.421 174.700 0.005 0.000 1.061 244 T CA -0.704 61.398 62.100 0.004 0.000 1.000 244 T CB 1.718 70.588 68.868 0.003 0.000 1.103 244 T HN -0.181 nan 8.240 nan 0.000 0.486 245 E N 0.873 121.076 120.200 0.005 0.000 2.438 245 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 245 E C 0.875 177.480 176.600 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 0.620 nan 8.360 nan 0.000 0.490 246 E N -0.581 119.623 120.200 0.006 0.000 2.536 246 E HA 0.009 4.359 4.350 -0.000 0.000 0.220 246 E C -0.149 176.454 176.600 0.005 0.000 0.876 246 E CA -0.127 56.277 56.400 0.006 0.000 1.190 246 E CB 0.509 30.212 29.700 0.005 0.000 1.191 246 E HN 0.039 nan 8.360 nan 0.000 0.557 247 D N 1.408 121.810 120.400 0.004 0.000 2.358 247 D HA -0.004 4.636 4.640 -0.000 0.000 0.258 247 D C 0.444 176.746 176.300 0.003 0.000 1.223 247 D CA 0.257 54.258 54.000 0.003 0.000 0.886 247 D CB 1.142 41.943 40.800 0.002 0.000 1.120 247 D HN -0.099 nan 8.370 nan 0.000 0.482 248 E N 3.635 123.836 120.200 0.002 0.000 2.208 248 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 248 E C 1.321 177.921 176.600 -0.000 0.000 0.988 248 E CA 0.599 57.000 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 -2.093 118.476 120.570 -0.002 0.000 4.235 249 I HA -0.379 3.791 4.170 -0.000 0.000 0.088 249 I C 0.272 176.386 176.117 -0.006 0.000 0.530 249 I CA 1.006 62.304 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 1.173 123.988 122.820 -0.008 0.000 2.555 250 A HA 0.723 5.043 4.320 -0.000 0.000 0.297 250 A C -1.002 176.569 177.584 -0.021 0.000 1.060 250 A CA -0.529 51.498 52.037 -0.016 0.000 0.710 250 A CB 1.261 20.253 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 -1.343 174.123 175.510 -0.075 0.000 1.048 251 N CA -0.192 52.835 53.050 -0.038 0.000 0.858 251 N CB 1.809 40.276 38.487 -0.033 0.000 1.218 251 N HN 0.511 nan 8.380 nan 0.000 0.488 252 I N 1.442 121.965 120.570 -0.079 0.000 2.406 252 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 252 I C 0.051 176.049 176.117 -0.198 0.000 0.999 252 I CA -0.558 60.636 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 20.035 19.000 -0.124 0.000 1.323 253 A HN 0.435 nan 8.150 nan 0.000 0.415 254 F N 0.244 120.167 119.950 -0.047 0.000 2.588 254 F HA 0.772 5.299 4.527 -0.000 0.000 0.314 254 F C 0.650 176.416 175.800 -0.057 0.000 1.069 254 F CA 0.315 58.279 58.000 -0.061 0.000 0.931 254 F CB 2.704 41.672 39.000 -0.052 0.000 1.260 254 F HN 0.955 nan 8.300 nan 0.000 0.465 255 S N 0.627 116.390 115.700 0.105 0.000 2.656 255 S HA 0.650 5.120 4.470 -0.000 0.000 0.265 255 S C -1.815 172.786 174.600 0.001 0.000 1.132 255 S CA -1.038 57.184 58.200 0.038 0.000 0.819 255 S CB 0.861 64.062 63.200 0.001 0.000 1.119 255 S HN 0.496 nan 8.310 nan 0.000 0.476 256 I N 1.274 121.835 120.570 -0.016 0.000 2.339 256 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 256 I C -0.488 175.613 176.117 -0.026 0.000 0.994 256 I CA -0.520 60.758 61.300 -0.037 0.000 1.191 256 I CB 1.578 39.548 38.000 -0.050 0.000 1.343 256 I HN 0.520 nan 8.210 nan 0.000 0.458 257 K N 5.980 126.370 120.400 -0.017 0.000 2.426 257 K HA 0.372 4.692 4.320 -0.000 0.000 0.254 257 K C -0.333 176.285 176.600 0.031 0.000 0.936 257 K CA -0.701 55.581 56.287 -0.007 0.000 0.801 257 K CB 1.822 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 -0.333 4.017 4.350 -0.000 0.000 0.259 258 E C -0.545 176.131 176.600 0.126 0.000 1.107 258 E CA 0.247 56.690 56.400 0.071 0.000 0.754 258 E CB -1.209 28.531 29.700 0.067 0.000 1.335 258 E HN 0.836 nan 8.360 nan 0.000 0.411 259 N N -2.631 116.079 118.700 0.017 0.000 2.878 259 N HA -0.203 4.537 4.740 -0.000 0.000 0.247 259 N C -1.053 174.268 175.510 -0.315 0.000 1.021 259 N CA 1.519 54.479 53.050 -0.151 0.000 0.873 259 N CB -1.131 37.252 38.487 -0.173 0.000 1.128 259 N HN 0.367 nan 8.380 nan 0.000 0.571 260 Y N 0.160 120.347 120.300 -0.189 0.000 2.335 260 Y HA 0.425 4.975 4.550 -0.000 0.000 0.338 260 Y C 0.593 176.364 175.900 -0.216 0.000 0.977 260 Y CA -0.655 57.335 58.100 -0.183 0.000 1.114 260 Y CB 1.408 39.808 38.460 -0.100 0.000 1.182 260 Y HN -0.228 nan 8.280 nan 0.000 0.463 261 V N 4.179 123.953 119.914 -0.232 0.000 2.557 261 V HA 0.066 4.186 4.120 -0.000 0.000 0.301 261 V C 0.142 176.099 176.094 -0.228 0.000 1.026 261 V CA 0.590 62.701 62.300 -0.315 0.000 1.137 261 V CB 0.004 31.379 31.823 -0.748 0.000 0.917 261 V HN 0.831 nan 8.190 nan 0.000 0.484 262 T N 4.112 118.604 114.554 -0.103 0.000 2.886 262 T HA 0.670 5.020 4.350 -0.000 0.000 0.292 262 T C -0.192 174.425 174.700 -0.138 0.000 1.012 262 T CA -0.281 61.752 62.100 -0.112 0.000 0.982 262 T CB 1.774 70.578 68.868 -0.107 0.000 1.018 262 T HN 0.910 nan 8.240 nan 0.000 0.451 263 A N 2.299 124.966 122.820 -0.255 0.000 2.274 263 A HA 0.666 4.986 4.320 -0.000 0.000 0.309 263 A C 0.176 177.490 177.584 -0.449 0.000 1.226 263 A CA -0.508 51.205 52.037 -0.540 0.000 0.853 263 A CB 0.268 18.991 19.000 -0.462 0.000 1.146 263 A HN 0.701 nan 8.150 nan 0.000 0.518 264 T N 3.682 117.954 114.554 -0.471 0.000 2.772 264 T HA 0.510 4.860 4.350 -0.000 0.000 0.288 264 T C -0.321 174.208 174.700 -0.286 0.000 0.994 264 T CA 0.178 62.095 62.100 -0.305 0.000 0.951 264 T CB 0.036 68.772 68.868 -0.219 0.000 0.933 264 T HN 0.457 nan 8.240 nan 0.000 0.447 265 I N 3.621 124.057 120.570 -0.222 0.000 2.378 265 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 265 I C 0.325 176.380 176.117 -0.104 0.000 0.992 265 I CA -0.513 60.689 61.300 -0.163 0.000 1.154 265 I CB 1.583 39.498 38.000 -0.143 0.000 1.315 265 I HN 0.615 nan 8.210 nan 0.000 0.448 266 S N 3.700 119.351 115.700 -0.082 0.000 2.570 266 S HA 0.841 5.311 4.470 -0.000 0.000 0.286 266 S C -0.682 173.895 174.600 -0.038 0.000 1.099 266 S CA -0.762 57.405 58.200 -0.055 0.000 0.913 266 S CB 2.209 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 0.168 115.852 115.700 -0.026 0.000 2.537 267 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 267 S C 0.455 175.048 174.600 -0.012 0.000 1.148 267 S CA -0.484 57.705 58.200 -0.017 0.000 0.868 267 S CB 1.378 64.570 63.200 -0.012 0.000 1.115 267 S HN 0.679 nan 8.310 nan 0.000 0.461 268 S N 1.603 117.297 115.700 -0.010 0.000 2.357 268 S HA 0.032 4.502 4.470 -0.000 0.000 0.221 268 S C 0.754 175.351 174.600 -0.005 0.000 1.031 268 S CA 0.966 59.162 58.200 -0.007 0.000 0.982 268 S CB -0.425 62.771 63.200 -0.006 0.000 0.853 268 S HN 0.871 nan 8.310 nan 0.000 0.458 269 T N 3.355 117.907 114.554 -0.004 0.000 2.933 269 T HA 0.166 4.516 4.350 -0.000 0.000 0.306 269 T C 0.049 174.748 174.700 -0.001 0.000 1.045 269 T CA 0.050 62.149 62.100 -0.002 0.000 1.143 269 T CB 0.417 69.285 68.868 -0.001 0.000 1.003 269 T HN -0.035 nan 8.240 nan 0.000 0.540 270 V N 2.694 122.608 119.914 -0.000 0.000 2.686 270 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 270 V C 1.358 177.453 176.094 0.002 0.000 1.057 270 V CA 0.208 62.508 62.300 0.000 0.000 1.012 270 V CB 0.930 32.753 31.823 -0.000 0.000 1.006 270 V HN 1.226 nan 8.190 nan 0.000 0.477 271 G N 3.800 112.603 108.800 0.004 0.000 2.160 271 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 271 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 271 G C -0.003 174.902 174.900 0.008 0.000 1.022 271 G CA -0.247 44.857 45.100 0.006 0.000 0.741 271 G HN 0.394 nan 8.290 nan 0.000 0.508 272 M N 0.005 119.611 119.600 0.010 0.000 2.211 272 M HA 0.396 4.876 4.480 -0.000 0.000 0.356 272 M C 1.020 177.335 176.300 0.024 0.000 1.216 272 M CA 0.122 55.430 55.300 0.013 0.000 1.134 272 M CB 0.880 33.485 32.600 0.009 0.000 1.564 272 M HN 0.269 nan 8.290 nan 0.000 0.463 273 R N 1.179 121.695 120.500 0.027 0.000 2.668 273 R HA 0.824 5.164 4.340 -0.000 0.000 0.279 273 R C -0.898 175.436 176.300 0.057 0.000 0.976 273 R CA -0.608 55.518 56.100 0.043 0.000 0.978 273 R CB 1.803 32.120 30.300 0.029 0.000 1.133 273 R HN 0.785 nan 8.270 nan 0.000 0.484 274 A N 1.244 124.124 122.820 0.099 0.000 2.414 274 A HA 0.615 4.935 4.320 -0.000 0.000 0.286 274 A C -1.097 176.604 177.584 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 20.625 19.000 0.095 0.000 1.215 274 A HN 0.725 nan 8.150 nan 0.000 0.430 275 A N 2.006 124.913 122.820 0.145 0.000 2.289 275 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 275 A C -0.406 177.301 177.584 0.204 0.000 1.208 275 A CA -0.296 51.845 52.037 0.173 0.000 0.845 275 A CB 0.417 19.471 19.000 0.089 0.000 1.125 275 A HN 1.259 nan 8.150 nan 0.000 0.517 276 V N 3.240 123.356 119.914 0.336 0.000 2.531 276 V HA 0.578 4.698 4.120 -0.000 0.000 0.301 276 V C -0.098 176.156 176.094 0.266 0.000 1.034 276 V CA -0.629 61.821 62.300 0.251 0.000 0.865 276 V CB 1.684 33.588 31.823 0.135 0.000 0.995 276 V HN 0.934 nan 8.190 nan 0.000 0.424 277 K N 3.565 124.064 120.400 0.165 0.000 2.535 277 K HA 0.661 4.981 4.320 -0.000 0.000 0.250 277 K C -1.805 174.858 176.600 0.105 0.000 0.948 277 K CA -0.545 55.825 56.287 0.139 0.000 0.796 277 K CB 2.484 35.043 32.500 0.098 0.000 1.216 277 K HN 0.447 nan 8.250 nan 0.000 0.432 278 V N 6.983 126.960 119.914 0.104 0.000 2.368 278 V HA 0.175 4.295 4.120 -0.000 0.000 0.266 278 V C 1.087 177.194 176.094 0.021 0.000 1.045 278 V CA -0.363 61.979 62.300 0.069 0.000 0.899 278 V CB 0.681 32.553 31.823 0.082 0.000 1.006 278 V HN 0.776 nan 8.190 nan 0.000 0.470 279 I N 1.926 122.501 120.570 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 61.437 61.300 -0.006 0.000 1.161 279 I CB 0.328 38.332 38.000 0.007 0.000 1.012 279 I HN 0.527 nan 8.210 nan 0.000 0.421 280 A N 1.011 123.793 122.820 -0.064 0.000 2.599 280 A HA 0.723 5.043 4.320 -0.000 0.000 0.294 280 A C -0.364 177.117 177.584 -0.173 0.000 1.055 280 A CA 0.058 52.039 52.037 -0.094 0.000 0.683 280 A CB 1.067 20.039 19.000 -0.048 0.000 1.278 280 A HN 0.334 nan 8.150 nan 0.000 0.412 281 T N -1.282 113.136 114.554 -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 -0.338 0.000 1.009 281 T CB 1.860 70.190 68.868 -0.896 0.000 1.254 281 T HN 1.150 nan 8.240 nan 0.000 0.504 282 Q N 0.432 120.184 119.800 -0.081 0.000 2.271 282 Q HA 0.545 4.885 4.340 -0.000 0.000 0.268 282 Q C -1.760 174.285 176.000 0.076 0.000 1.021 282 Q CA -0.702 55.105 55.803 0.007 0.000 0.802 282 Q CB 1.891 30.629 28.738 -0.001 0.000 1.282 282 Q HN 0.760 nan 8.270 nan 0.000 0.431 283 K N 5.021 125.473 120.400 0.087 0.000 2.376 283 K HA 0.439 4.759 4.320 -0.000 0.000 0.257 283 K C -0.972 175.643 176.600 0.025 0.000 0.939 283 K CA -0.635 55.692 56.287 0.067 0.000 0.809 283 K CB 1.048 33.587 32.500 0.064 0.000 1.121 283 K HN 0.679 nan 8.250 nan 0.000 0.425 284 I N 4.338 124.915 120.570 0.013 0.000 2.505 284 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 284 I C 1.012 177.124 176.117 -0.007 0.000 1.104 284 I CA 0.129 61.431 61.300 0.003 0.000 1.387 284 I CB 0.853 38.854 38.000 0.003 0.000 1.404 284 I HN 0.815 nan 8.210 nan 0.000 0.528 285 G N 5.799 114.593 108.800 -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 -0.411 174.478 174.900 -0.018 0.000 1.429 285 G CA -0.283 44.806 45.100 -0.018 0.000 1.059 285 G HN 0.312 nan 8.290 nan 0.000 0.581 286 V N 1.008 120.908 119.914 -0.022 0.000 2.435 286 V HA 0.602 4.722 4.120 -0.000 0.000 0.290 286 V C 0.733 176.816 176.094 -0.020 0.000 1.030 286 V CA -0.789 61.498 62.300 -0.021 0.000 0.881 286 V CB 0.957 32.765 31.823 -0.025 0.000 0.983 286 V HN 0.932 nan 8.190 nan 0.000 0.445 287 A N 4.929 127.740 122.820 -0.015 0.000 2.546 287 A HA 0.418 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