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_H 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 32.427 32.600 -0.288 0.000 1.302 2 F N 2.850 122.790 119.950 -0.015 0.000 2.361 2 F HA 0.690 5.217 4.527 0.000 0.000 0.364 2 F C -1.237 174.546 175.800 -0.028 0.000 1.117 2 F CA -0.568 57.425 58.000 -0.013 0.000 1.071 2 F CB 0.576 39.578 39.000 0.005 0.000 1.188 2 F HN 0.357 nan 8.300 nan 0.000 0.464 3 I N 7.545 127.706 120.570 -0.683 0.000 2.307 3 I HA 0.151 4.321 4.170 0.000 0.000 0.287 3 I C -0.001 175.577 176.117 -0.897 0.000 1.054 3 I CA -0.686 60.262 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 5.824 125.087 119.800 -0.896 0.000 2.540 4 Q HA 0.211 4.551 4.340 0.000 0.000 0.256 4 Q C -0.736 175.098 176.000 -0.277 0.000 1.084 4 Q CA -0.124 55.330 55.803 -0.581 0.000 0.956 4 Q CB 1.086 29.762 28.738 -0.103 0.000 1.303 4 Q HN 0.510 nan 8.270 nan 0.000 0.509 5 E N 1.367 121.485 120.200 -0.135 0.000 2.202 5 E HA 0.363 4.713 4.350 0.000 0.000 0.272 5 E C -2.254 174.320 176.600 -0.044 0.000 0.951 5 E CA -2.253 54.098 56.400 -0.082 0.000 0.813 5 E CB 1.340 31.009 29.700 -0.052 0.000 1.151 5 E HN 0.552 nan 8.360 nan 0.000 0.398 6 P HA -0.107 nan 4.420 nan 0.000 0.271 6 P C -0.484 176.802 177.300 -0.023 0.000 1.233 6 P CA 0.035 63.118 63.100 -0.028 0.000 0.795 6 P CB 0.440 32.124 31.700 -0.026 0.000 0.936 7 K N 1.684 122.071 120.400 -0.022 0.000 2.524 7 K HA -0.011 4.309 4.320 0.000 0.000 0.279 7 K C -0.407 176.173 176.600 -0.033 0.000 0.993 7 K CA 0.627 56.897 56.287 -0.028 0.000 1.030 7 K CB 0.076 32.561 32.500 -0.025 0.000 0.891 7 K HN 0.269 nan 8.250 nan 0.000 0.488 8 K N 4.701 125.073 120.400 -0.046 0.000 2.324 8 K HA 0.436 4.756 4.320 0.000 0.000 0.253 8 K C -0.785 175.782 176.600 -0.055 0.000 0.932 8 K CA -0.741 55.519 56.287 -0.045 0.000 0.799 8 K CB 1.552 34.024 32.500 -0.047 0.000 1.154 8 K HN 0.425 nan 8.250 nan 0.000 0.425 9 L N 3.189 124.387 121.223 -0.042 0.000 2.341 9 L HA 0.532 4.872 4.340 0.000 0.000 0.267 9 L C -0.178 176.673 176.870 -0.032 0.000 1.009 9 L CA -1.192 53.623 54.840 -0.041 0.000 0.819 9 L CB 1.774 43.815 42.059 -0.030 0.000 1.323 9 L HN 0.482 nan 8.230 nan 0.000 0.425 10 I N 1.598 122.150 120.570 -0.030 0.000 2.517 10 I HA -0.029 4.141 4.170 0.000 0.000 0.285 10 I C 0.213 176.324 176.117 -0.009 0.000 1.106 10 I CA 0.070 61.358 61.300 -0.019 0.000 1.402 10 I CB 0.508 38.498 38.000 -0.015 0.000 1.399 10 I HN 0.538 nan 8.210 nan 0.000 0.535 11 D N 5.753 126.151 120.400 -0.004 0.000 2.545 11 D HA -0.030 4.610 4.640 0.000 0.000 0.227 11 D C 1.553 177.855 176.300 0.004 0.000 1.150 11 D CA -0.107 53.893 54.000 0.000 0.000 1.046 11 D CB 0.448 41.250 40.800 0.003 0.000 1.098 11 D HN 0.655 nan 8.370 nan 0.000 0.502 12 T N -0.843 113.712 114.554 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 0.615 62.718 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 0.416 109.219 108.800 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 0.813 175.717 174.900 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 -1.573 118.632 120.200 0.008 0.000 3.834 14 E HA 0.574 4.924 4.350 0.000 0.000 0.318 14 E C 1.197 177.804 176.600 0.011 0.000 0.680 14 E CA -0.548 55.858 56.400 0.011 0.000 1.860 14 E CB 0.825 30.533 29.700 0.013 0.000 2.061 14 E HN 0.002 nan 8.360 nan 0.000 0.447 15 I N -0.849 119.729 120.570 0.014 0.000 4.833 15 I HA -0.343 3.827 4.170 0.000 0.000 0.040 15 I C 1.504 177.628 176.117 0.013 0.000 0.633 15 I CA 1.379 62.688 61.300 0.015 0.000 0.488 15 I CB -1.187 36.821 38.000 0.013 0.000 0.496 15 I HN 0.636 nan 8.210 nan 0.000 0.152 16 G N 1.446 110.253 108.800 0.010 0.000 3.210 16 G HA2 0.111 4.071 3.960 0.000 0.000 0.220 16 G HA3 0.111 4.071 3.960 0.000 0.000 0.220 16 G C 0.526 175.431 174.900 0.008 0.000 1.200 16 G CA 0.677 45.782 45.100 0.009 0.000 0.834 16 G HN 0.835 nan 8.290 nan 0.000 0.524 17 N N -1.834 116.872 118.700 0.009 0.000 2.145 17 N HA 0.426 5.166 4.740 0.000 0.000 0.219 17 N C 0.341 175.857 175.510 0.011 0.000 1.266 17 N CA -0.022 53.033 53.050 0.009 0.000 0.902 17 N CB 1.044 39.536 38.487 0.008 0.000 1.078 17 N HN 0.142 nan 8.380 nan 0.000 0.513 18 A N 0.687 123.515 122.820 0.013 0.000 2.497 18 A HA 0.435 4.755 4.320 0.000 0.000 0.280 18 A C -0.857 176.738 177.584 0.018 0.000 1.065 18 A CA -0.474 51.572 52.037 0.016 0.000 0.781 18 A CB 1.427 20.439 19.000 0.020 0.000 1.289 18 A HN 0.084 nan 8.150 nan 0.000 0.415 19 S N 2.309 118.018 115.700 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 0.872 59.081 58.200 0.015 0.000 1.089 19 S CB 0.048 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 4.767 119.336 114.554 0.025 0.000 3.284 20 T HA -0.395 3.955 4.350 0.000 0.000 0.166 20 T C 1.839 176.566 174.700 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 67.187 68.868 0.025 0.000 0.975 20 T HN 0.877 nan 8.240 nan 0.000 0.495 21 G N 2.180 111.002 108.800 0.036 0.000 2.679 21 G HA2 -0.402 3.558 3.960 0.000 0.000 0.222 21 G HA3 -0.402 3.558 3.960 0.000 0.000 0.222 21 G C 1.203 176.147 174.900 0.074 0.000 1.164 21 G CA 1.879 47.004 45.100 0.042 0.000 0.769 21 G HN 0.699 nan 8.290 nan 0.000 0.610 22 D N 0.256 120.689 120.400 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 0.779 54.828 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 0.945 121.565 120.570 0.083 0.000 2.286 23 I HA -0.156 4.014 4.170 0.000 0.000 0.245 23 I C 2.490 178.654 176.117 0.077 0.000 1.104 23 I CA 0.641 61.983 61.300 0.070 0.000 1.397 23 I CB -0.367 37.660 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 -0.206 4.134 4.340 0.000 0.000 0.208 24 L C 2.488 179.424 176.870 0.111 0.000 1.085 24 L CA 1.299 56.190 54.840 0.085 0.000 0.755 24 L CB -0.686 41.422 42.059 0.082 0.000 0.904 24 L HN 0.203 nan 8.230 nan 0.000 0.435 25 F N 1.469 121.425 119.950 0.009 0.000 2.113 25 F HA -0.203 4.324 4.527 0.000 0.000 0.297 25 F C 2.142 177.947 175.800 0.010 0.000 1.103 25 F CA 1.699 59.705 58.000 0.010 0.000 1.248 25 F CB -0.124 38.880 39.000 0.008 0.000 0.999 25 F HN 0.072 nan 8.300 nan 0.000 0.475 26 D N 0.024 120.488 120.400 0.106 0.000 2.144 26 D HA -0.069 4.571 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 1.358 55.359 54.000 0.001 0.000 0.833 26 D CB -1.014 39.837 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 0.999 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 1.099 109.857 108.800 -0.069 0.000 2.513 28 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 28 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 28 G C 1.750 176.578 174.900 -0.120 0.000 1.160 28 G CA 1.423 46.478 45.100 -0.075 0.000 0.767 28 G HN 0.465 nan 8.290 nan 0.000 0.571 29 N N 0.397 118.960 118.700 -0.230 0.000 2.104 29 N HA -0.049 4.691 4.740 0.000 0.000 0.190 29 N C 2.162 177.599 175.510 -0.122 0.000 1.024 29 N CA 1.245 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 0.268 120.603 120.400 -0.108 0.000 2.057 30 K HA -0.007 4.313 4.320 0.000 0.000 0.206 30 K C 1.925 178.469 176.600 -0.094 0.000 1.050 30 K CA 0.856 57.093 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 -0.092 0.000 2.163 31 I HA -0.328 3.842 4.170 0.000 0.000 0.243 31 I C 1.799 177.883 176.117 -0.056 0.000 1.085 31 I CA 1.482 62.707 61.300 -0.126 0.000 1.347 31 I CB -0.452 37.542 38.000 -0.010 0.000 1.044 31 I HN 0.286 nan 8.210 nan 0.000 0.408 32 N N -0.134 118.583 118.700 0.028 0.000 2.120 32 N HA -0.198 4.542 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 1.342 54.440 53.050 0.080 0.000 0.852 32 N CB -0.111 38.386 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 -0.161 4.309 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 1.449 59.679 58.200 0.050 0.000 1.018 33 S CB -0.244 62.963 63.200 0.012 0.000 0.876 33 S HN 0.201 nan 8.310 nan 0.000 0.448 34 D N 0.414 120.791 120.400 -0.038 0.000 2.097 34 D HA -0.039 4.601 4.640 0.000 0.000 0.195 34 D C 1.618 177.918 176.300 -0.001 0.000 0.989 34 D CA 1.057 55.005 54.000 -0.087 0.000 0.827 34 D CB -0.550 40.093 40.800 -0.261 0.000 0.966 34 D HN 0.420 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 0.689 58.774 58.000 0.141 0.000 1.326 35 F CB -0.878 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 -0.305 118.517 118.700 0.204 0.000 2.244 36 N HA -0.123 4.617 4.740 0.000 0.000 0.183 36 N C 2.021 177.544 175.510 0.022 0.000 1.016 36 N CA 0.729 53.777 53.050 -0.002 0.000 0.866 36 N CB -0.181 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 1.391 124.344 122.820 0.222 0.000 1.877 37 A HA -0.110 4.210 4.320 0.000 0.000 0.216 37 A C 2.098 179.761 177.584 0.133 0.000 1.186 37 A CA 1.028 53.231 52.037 0.277 0.000 0.620 37 A CB -0.584 18.520 19.000 0.173 0.000 0.822 37 A HN 0.156 nan 8.150 nan 0.000 0.443 38 I N -2.248 118.411 120.570 0.149 0.000 2.133 38 I HA -0.255 3.915 4.170 0.000 0.000 0.238 38 I C 2.417 178.581 176.117 0.079 0.000 1.074 38 I CA 1.532 62.901 61.300 0.115 0.000 1.342 38 I CB -0.591 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 1.916 60.031 58.100 0.025 0.000 1.182 39 Y CB -0.757 37.687 38.460 -0.027 0.000 0.979 39 Y HN 0.264 nan 8.280 nan 0.000 0.521 40 N N -1.039 117.646 118.700 -0.024 0.000 2.494 40 N HA 0.001 4.741 4.740 0.000 0.000 0.182 40 N C 1.639 177.099 175.510 -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 0.619 177.873 177.584 -0.550 0.000 1.164 41 A CA 0.642 52.404 52.037 -0.458 0.000 0.697 41 A CB 0.014 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 -0.889 119.046 119.950 -0.026 0.000 2.724 42 F HA 0.469 4.996 4.527 -0.000 0.000 0.310 42 F C 0.962 176.741 175.800 -0.034 0.000 1.107 42 F CA -0.381 57.609 58.000 -0.017 0.000 1.218 42 F CB 0.454 39.432 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 -1.763 172.741 174.900 -0.659 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 -0.918 0.000 2.382 44 D HA 0.076 4.716 4.640 0.000 0.000 0.259 44 D C 1.320 177.473 176.300 -0.245 0.000 1.224 44 D CA 0.223 53.821 54.000 -0.671 0.000 0.894 44 D CB 1.345 41.885 40.800 -0.434 0.000 1.127 44 D HN 0.395 nan 8.370 nan 0.000 0.487 45 Q N 2.784 122.511 119.800 -0.123 0.000 2.311 45 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 45 Q C 1.647 177.635 176.000 -0.019 0.000 0.954 45 Q CA 0.475 56.248 55.803 -0.050 0.000 0.885 45 Q CB 0.355 29.133 28.738 0.066 0.000 0.963 45 Q HN 0.428 nan 8.270 nan 0.000 0.471 46 R N 0.664 121.158 120.500 -0.010 0.000 2.241 46 R HA -0.093 4.247 4.340 0.000 0.000 0.224 46 R C 1.626 177.921 176.300 -0.008 0.000 1.101 46 R CA 0.890 56.996 56.100 0.010 0.000 0.995 46 R CB 0.007 30.321 30.300 0.023 0.000 0.870 46 R HN 0.114 nan 8.270 nan 0.000 0.463 47 K N -0.185 120.193 120.400 -0.036 0.000 2.432 47 K HA 0.049 4.369 4.320 0.000 0.000 0.196 47 K C 1.667 178.237 176.600 -0.051 0.000 1.038 47 K CA 0.447 56.709 56.287 -0.041 0.000 0.986 47 K CB 0.151 32.619 32.500 -0.054 0.000 0.782 47 K HN 0.058 nan 8.250 nan 0.000 0.485 48 M N 0.266 119.830 119.600 -0.060 0.000 2.267 48 M HA -0.096 4.384 4.480 0.000 0.000 0.263 48 M C 2.026 178.307 176.300 -0.032 0.000 1.063 48 M CA 1.084 56.343 55.300 -0.068 0.000 1.090 48 M CB -0.781 31.775 32.600 -0.075 0.000 1.392 48 M HN 0.102 nan 8.290 nan 0.000 0.422 49 A N -0.267 122.545 122.820 -0.013 0.000 2.239 49 A HA 0.184 4.504 4.320 0.000 0.000 0.209 49 A C 0.826 178.405 177.584 -0.008 0.000 1.171 49 A CA 0.364 52.400 52.037 -0.002 0.000 0.768 49 A CB -0.169 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 -0.701 119.201 119.914 -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 -0.100 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 5.198 128.001 122.820 -0.029 0.000 2.771 51 A HA -0.244 4.076 4.320 0.000 0.000 0.294 51 A C 0.998 178.550 177.584 -0.054 0.000 1.500 51 A CA 1.094 53.108 52.037 -0.037 0.000 0.829 51 A CB -1.819 17.157 19.000 -0.040 0.000 0.998 51 A HN 1.346 nan 8.150 nan 0.000 0.526 52 N N -2.829 115.840 118.700 -0.052 0.000 2.740 52 N HA -0.186 4.554 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 2.121 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 -1.635 107.104 108.800 -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 0.412 175.231 174.900 -0.135 0.000 1.008 53 G CA 1.358 46.386 45.100 -0.120 0.000 0.724 53 G HN 1.039 nan 8.290 nan 0.000 0.514 54 T N -2.667 111.819 114.554 -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 2.444 71.243 68.868 -0.115 0.000 1.180 54 T HN 2.277 nan 8.240 nan 0.000 0.566 55 G N -0.648 108.110 108.800 -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 0.682 175.557 174.900 -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 -1.072 121.730 122.820 -0.029 0.000 2.015 56 A HA 0.232 4.552 4.320 0.000 0.000 0.219 56 A C 1.686 179.259 177.584 -0.017 0.000 1.163 56 A CA 2.639 54.663 52.037 -0.022 0.000 0.646 56 A CB -0.145 18.845 19.000 -0.016 0.000 0.806 56 A HN 1.022 nan 8.150 nan 0.000 0.448 57 D N -1.214 119.176 120.400 -0.016 0.000 2.501 57 D HA 0.324 4.964 4.640 0.000 0.000 0.226 57 D C 0.830 177.121 176.300 -0.014 0.000 1.198 57 D CA 0.474 54.469 54.000 -0.008 0.000 0.830 57 D CB -0.169 40.630 40.800 -0.002 0.000 1.014 57 D HN 0.304 nan 8.370 nan 0.000 0.496 58 G N -0.195 108.588 108.800 -0.027 0.000 2.653 58 G HA2 0.167 4.127 3.960 0.000 0.000 0.265 58 G HA3 0.167 4.127 3.960 0.000 0.000 0.265 58 G C 0.019 174.908 174.900 -0.019 0.000 1.237 58 G CA -0.521 44.554 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 0.331 4.671 4.340 0.000 0.000 0.282 59 Q C 0.235 176.357 176.000 0.204 0.000 1.050 59 Q CA 0.619 56.462 55.803 0.066 0.000 0.918 59 Q CB 0.890 29.675 28.738 0.079 0.000 1.266 59 Q HN 0.540 nan 8.270 nan 0.000 0.423 60 I N -2.098 118.601 120.570 0.214 0.000 2.969 60 I HA 0.459 4.629 4.170 0.000 0.000 0.307 60 I C -0.852 175.292 176.117 0.045 0.000 1.149 60 I CA -1.369 60.021 61.300 0.150 0.000 1.008 60 I CB 1.568 39.548 38.000 -0.032 0.000 1.232 60 I HN 0.357 nan 8.210 nan 0.000 0.435 61 I N 3.781 124.265 120.570 -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 0.020 61.227 61.300 -0.154 0.000 1.333 61 I CB -0.501 37.314 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 1.160 176.457 175.328 -0.053 0.000 1.074 62 H CA -0.138 55.929 56.048 0.032 0.000 1.406 62 H CB 1.269 31.139 29.762 0.180 0.000 1.442 62 H HN 0.702 nan 8.280 nan 0.000 0.482 63 A N 2.676 125.496 122.820 0.001 0.000 2.019 63 A HA -0.167 4.153 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 1.722 53.717 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 -3.469 111.140 114.554 0.090 0.000 3.148 64 T HA 0.423 4.773 4.350 0.000 0.000 0.253 64 T C 1.130 175.928 174.700 0.162 0.000 1.134 64 T CA 0.962 63.136 62.100 0.124 0.000 1.051 64 T CB -0.618 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 0.181 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 0.247 0.000 1.370 65 G CA -0.454 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 -0.961 119.318 120.300 -0.035 0.000 2.544 66 Y HA 0.643 5.193 4.550 0.000 0.000 0.342 66 Y C -0.971 174.795 175.900 -0.223 0.000 1.062 66 Y CA -1.111 56.920 58.100 -0.114 0.000 1.023 66 Y CB 1.816 40.126 38.460 -0.250 0.000 1.308 66 Y HN 0.674 nan 8.280 nan 0.000 0.457 67 Y N 4.103 124.112 120.300 -0.485 0.000 2.334 67 Y HA 0.355 4.905 4.550 0.000 0.000 0.336 67 Y C -0.248 175.492 175.900 -0.266 0.000 0.960 67 Y CA -1.053 56.874 58.100 -0.289 0.000 1.164 67 Y CB 1.182 39.500 38.460 -0.237 0.000 1.155 67 Y HN 0.403 nan 8.280 nan 0.000 0.478 68 Q N 2.673 122.438 119.800 -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 -0.238 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 3.001 123.273 120.400 -0.215 0.000 2.292 69 K HA 0.304 4.624 4.320 0.000 0.000 0.270 69 K C -0.537 175.942 176.600 -0.201 0.000 1.062 69 K CA -0.237 55.992 56.287 -0.096 0.000 0.916 69 K CB 0.662 33.170 32.500 0.013 0.000 1.166 69 K HN 0.389 nan 8.250 nan 0.000 0.458 70 H N -0.523 118.611 119.070 0.108 0.000 2.651 70 H HA 0.401 4.957 4.556 0.000 0.000 0.353 70 H C 0.151 175.447 175.328 -0.055 0.000 1.178 70 H CA -0.755 55.238 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 0.075 115.795 115.700 0.033 0.000 2.693 71 S HA 0.191 4.661 4.470 0.000 0.000 0.276 71 S C 1.341 175.987 174.600 0.075 0.000 1.192 71 S CA -0.617 57.620 58.200 0.062 0.000 0.994 71 S CB 0.898 64.123 63.200 0.041 0.000 1.012 71 S HN 0.396 nan 8.310 nan 0.000 0.550 72 I N 1.826 122.478 120.570 0.136 0.000 2.151 72 I HA -0.194 3.976 4.170 0.000 0.000 0.243 72 I C 2.974 179.157 176.117 0.110 0.000 1.080 72 I CA 2.281 63.682 61.300 0.168 0.000 1.339 72 I CB -1.332 36.731 38.000 0.106 0.000 1.039 72 I HN 0.994 nan 8.210 nan 0.000 0.409 73 T N -1.933 112.652 114.554 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 63.498 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 0.071 120.232 120.200 -0.066 0.000 2.208 74 E HA -0.035 4.315 4.350 0.000 0.000 0.193 74 E C 1.174 177.658 176.600 -0.194 0.000 0.988 74 E CA 0.720 57.018 56.400 -0.171 0.000 0.828 74 E CB -0.171 29.366 29.700 -0.272 0.000 0.763 74 E HN 0.599 nan 8.360 nan 0.000 0.478 75 Y N 0.130 120.428 120.300 -0.005 0.000 2.529 75 Y HA 0.155 4.705 4.550 0.000 0.000 0.290 75 Y C 1.932 177.815 175.900 -0.029 0.000 1.177 75 Y CA 0.001 58.088 58.100 -0.022 0.000 1.305 75 Y CB -0.208 38.251 38.460 -0.002 0.000 1.047 75 Y HN 0.032 nan 8.280 nan 0.000 0.522 76 A N -0.436 122.439 122.820 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 1.399 53.466 52.037 0.050 0.000 0.661 76 A CB -0.792 18.223 19.000 0.025 0.000 0.801 76 A HN 0.273 nan 8.150 nan 0.000 0.452 77 T N -1.789 112.779 114.554 0.022 0.000 2.855 77 T HA 0.564 4.915 4.350 0.000 0.000 0.281 77 T C -3.020 171.690 174.700 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 70.259 68.868 -0.016 0.000 0.983 77 T HN -0.076 nan 8.240 nan 0.000 0.455 78 P HA 0.057 nan 4.420 nan 0.000 0.263 78 P C -0.417 176.893 177.300 0.018 0.000 1.162 78 P CA -0.157 62.949 63.100 0.011 0.000 0.758 78 P CB 0.261 31.965 31.700 0.006 0.000 0.773 79 V N 4.814 124.747 119.914 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 61.994 62.300 0.057 0.000 1.012 79 V CB 0.884 32.753 31.823 0.076 0.000 1.006 79 V HN 0.437 nan 8.190 nan 0.000 0.477 80 K N 2.319 122.752 120.400 0.055 0.000 2.202 80 K HA 0.308 4.628 4.320 0.000 0.000 0.264 80 K C -0.184 176.466 176.600 0.084 0.000 1.010 80 K CA -0.191 56.126 56.287 0.050 0.000 0.940 80 K CB 1.528 34.033 32.500 0.009 0.000 0.983 80 K HN 0.612 nan 8.250 nan 0.000 0.475 81 V N -1.497 118.481 119.914 0.107 0.000 2.811 81 V HA 0.452 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 0.426 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 2.251 111.099 108.800 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 0.380 175.252 174.900 -0.046 0.000 0.984 82 G CA 0.528 45.639 45.100 0.018 0.000 0.633 82 G HN 1.810 nan 8.290 nan 0.000 0.525 83 T N -1.499 113.030 114.554 -0.041 0.000 2.882 83 T HA 0.720 5.070 4.350 0.000 0.000 0.287 83 T C 0.130 174.642 174.700 -0.314 0.000 1.014 83 T CA -0.315 61.692 62.100 -0.156 0.000 1.049 83 T CB 2.090 70.911 68.868 -0.079 0.000 1.001 83 T HN 0.451 nan 8.240 nan 0.000 0.525 84 R N 0.863 121.039 120.500 -0.540 0.000 2.621 84 R HA 0.439 4.779 4.340 0.000 0.000 0.292 84 R C -0.746 175.156 176.300 -0.664 0.000 0.969 84 R CA -0.856 54.909 56.100 -0.559 0.000 0.887 84 R CB 1.375 31.228 30.300 -0.746 0.000 1.180 84 R HN 0.758 nan 8.270 nan 0.000 0.450 85 H N 0.822 119.884 119.070 -0.012 0.000 2.679 85 H HA 0.162 4.718 4.556 0.000 0.000 0.360 85 H C -1.172 174.299 175.328 0.238 0.000 1.105 85 H CA -0.784 55.340 56.048 0.126 0.000 1.196 85 H CB 2.594 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 41.382 40.800 0.034 0.000 1.052 86 D HN 0.313 nan 8.370 nan 0.000 0.515 87 I N 2.571 123.246 120.570 0.176 0.000 2.575 87 I HA 0.144 4.314 4.170 0.000 0.000 0.285 87 I C 0.455 176.614 176.117 0.070 0.000 1.085 87 I CA -0.084 61.300 61.300 0.140 0.000 1.403 87 I CB 1.072 39.123 38.000 0.085 0.000 1.409 87 I HN 0.378 nan 8.210 nan 0.000 0.557 88 D N 3.990 124.437 120.400 0.078 0.000 2.469 88 D HA 0.223 4.863 4.640 0.000 0.000 0.251 88 D C 0.328 176.645 176.300 0.028 0.000 1.173 88 D CA -0.397 53.629 54.000 0.043 0.000 0.882 88 D CB 1.032 41.871 40.800 0.063 0.000 1.129 88 D HN 0.606 nan 8.370 nan 0.000 0.549 89 T N -0.049 114.499 114.554 -0.011 0.000 3.248 89 T HA 0.115 4.465 4.350 0.000 0.000 0.271 89 T C 1.497 176.184 174.700 -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 2.205 117.897 115.700 -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 -1.741 112.815 114.554 0.003 0.000 3.057 91 T HA 0.480 4.830 4.350 0.000 0.000 0.254 91 T C 0.359 175.059 174.700 -0.000 0.000 1.094 91 T CA 0.278 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 1.427 33.249 31.823 -0.001 0.000 1.234 92 V HN 0.537 nan 8.190 nan 0.000 0.453 93 G N 2.919 111.701 108.800 -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 -0.205 174.667 174.900 -0.048 0.000 1.277 93 G CA 0.437 45.507 45.100 -0.050 0.000 0.851 93 G HN 1.793 nan 8.290 nan 0.000 0.573 94 V N -0.566 119.303 119.914 -0.074 0.000 2.680 94 V HA 0.797 4.917 4.120 0.000 0.000 0.309 94 V C -0.298 175.702 176.094 -0.155 0.000 1.052 94 V CA -1.467 60.784 62.300 -0.082 0.000 0.908 94 V CB 1.824 33.607 31.823 -0.067 0.000 1.001 94 V HN 0.817 nan 8.190 nan 0.000 0.431 95 K N 2.838 123.152 120.400 -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 -0.178 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 5.588 125.329 119.914 -0.289 0.000 2.604 96 V HA 0.485 4.605 4.120 0.000 0.000 0.305 96 V C -0.427 175.566 176.094 -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 4.829 125.344 120.570 -0.093 0.000 2.433 97 I HA 0.537 4.707 4.170 0.000 0.000 0.292 97 I C -0.716 175.351 176.117 -0.082 0.000 1.001 97 I CA -0.522 60.724 61.300 -0.091 0.000 1.119 97 I CB 2.011 39.980 38.000 -0.053 0.000 1.289 97 I HN 0.397 nan 8.210 nan 0.000 0.438 98 I N 5.189 125.671 120.570 -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 39.163 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 0.019 0.000 2.438 99 E HA 0.019 4.369 4.350 0.000 0.000 0.261 99 E C 0.136 176.853 176.600 0.195 0.000 1.103 99 E CA -0.664 55.785 56.400 0.081 0.000 0.959 99 E CB 0.833 30.581 29.700 0.080 0.000 0.958 99 E HN 0.511 nan 8.360 nan 0.000 0.447 100 R N 0.956 121.568 120.500 0.186 0.000 2.583 100 R HA 0.074 4.414 4.340 0.000 0.000 0.274 100 R C -0.070 176.413 176.300 0.305 0.000 0.998 100 R CA 0.793 57.048 56.100 0.258 0.000 1.081 100 R CB 0.186 30.572 30.300 0.143 0.000 0.940 100 R HN 0.635 nan 8.270 nan 0.000 0.413 101 G N 2.352 111.358 108.800 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 -0.871 119.218 120.200 -0.184 0.000 2.343 102 E HA 0.300 4.650 4.350 0.000 0.000 0.270 102 E C -1.011 175.460 176.600 -0.216 0.000 0.895 102 E CA -1.047 55.256 56.400 -0.160 0.000 0.767 102 E CB 2.744 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 1.988 123.103 121.223 -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 2.437 57.180 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 2.387 111.103 108.800 -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 0.337 120.669 120.400 -0.112 0.000 2.449 105 D HA 0.434 5.074 4.640 0.000 0.000 0.236 105 D C 0.442 176.806 176.300 0.107 0.000 1.149 105 D CA 0.970 54.959 54.000 -0.018 0.000 0.878 105 D CB 1.377 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 1.783 121.214 119.300 0.218 0.000 2.994 106 C HA 0.700 5.160 4.460 0.000 0.000 0.305 106 C C -1.340 173.798 174.990 0.246 0.000 1.251 106 C CA -0.291 58.900 59.018 0.288 0.000 1.478 106 C CB 1.264 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 4.331 124.385 119.914 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 -0.367 61.979 62.300 0.077 0.000 0.905 107 V CB 1.940 33.773 31.823 0.017 0.000 1.010 107 V HN 0.926 nan 8.190 nan 0.000 0.424 108 E N 3.700 123.872 120.200 -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 -0.530 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 1.760 121.866 119.950 0.260 0.000 2.546 109 F HA 0.522 5.049 4.527 0.000 0.000 0.320 109 F C -0.053 175.799 175.800 0.086 0.000 1.076 109 F CA -0.940 57.192 58.000 0.220 0.000 0.928 109 F CB 1.098 40.153 39.000 0.092 0.000 1.189 109 F HN 0.215 nan 8.300 nan 0.000 0.465 110 I N 1.683 122.355 120.570 0.171 0.000 2.934 110 I HA 0.329 4.499 4.170 0.000 0.000 0.306 110 I C -0.972 175.126 176.117 -0.031 0.000 1.110 110 I CA -0.850 60.374 61.300 -0.127 0.000 1.019 110 I CB 2.236 39.853 38.000 -0.638 0.000 1.227 110 I HN 0.608 nan 8.210 nan 0.000 0.434 111 N N 1.140 119.801 118.700 -0.065 0.000 2.752 111 N HA 0.222 4.962 4.740 0.000 0.000 0.260 111 N C 0.356 175.877 175.510 0.019 0.000 1.562 111 N CA -0.044 52.985 53.050 -0.035 0.000 0.788 111 N CB 0.635 39.078 38.487 -0.073 0.000 1.192 111 N HN 0.352 nan 8.380 nan 0.000 0.503 112 S N 0.734 116.461 115.700 0.045 0.000 2.383 112 S HA -0.183 4.287 4.470 0.000 0.000 0.229 112 S C 1.434 176.182 174.600 0.246 0.000 1.030 112 S CA 1.666 59.967 58.200 0.169 0.000 1.002 112 S CB -0.278 62.971 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 0.937 176.333 175.510 -0.190 0.000 1.113 113 N CA 0.726 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 0.329 nan 8.380 nan 0.000 0.471 114 G N 0.104 108.558 108.800 -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 0.901 45.263 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 0.190 4.660 4.470 0.000 0.000 0.231 115 S C 1.299 175.816 174.600 -0.139 0.000 1.005 115 S CA 0.473 58.578 58.200 -0.158 0.000 0.949 115 S CB 0.122 63.269 63.200 -0.088 0.000 0.774 115 S HN 0.585 nan 8.310 nan 0.000 0.510 116 I N 3.466 123.940 120.570 -0.159 0.000 2.668 116 I HA 0.115 4.285 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 0.085 61.312 61.300 -0.122 0.000 1.424 116 I CB 0.131 38.059 38.000 -0.121 0.000 1.377 116 I HN 0.464 nan 8.210 nan 0.000 0.560 117 S N 4.124 119.775 115.700 -0.080 0.000 2.752 117 S HA 0.331 4.801 4.470 0.000 0.000 0.284 117 S C 0.539 175.106 174.600 -0.055 0.000 1.189 117 S CA -0.348 57.816 58.200 -0.060 0.000 0.835 117 S CB 1.305 64.475 63.200 -0.050 0.000 1.192 117 S HN 0.408 nan 8.310 nan 0.000 0.506 118 V N -0.757 119.132 119.914 -0.042 0.000 2.515 118 V HA -0.002 4.118 4.120 0.000 0.000 0.250 118 V C 2.358 178.428 176.094 -0.041 0.000 1.058 118 V CA 2.200 64.475 62.300 -0.041 0.000 1.064 118 V CB -2.092 29.713 31.823 -0.030 0.000 0.675 118 V HN 1.154 nan 8.190 nan 0.000 0.461 119 T N -1.996 112.536 114.554 -0.037 0.000 3.014 119 T HA 0.056 4.406 4.350 0.000 0.000 0.263 119 T C 0.954 175.631 174.700 -0.039 0.000 1.078 119 T CA 1.047 63.127 62.100 -0.034 0.000 1.135 119 T CB -0.709 68.143 68.868 -0.026 0.000 0.895 119 T HN 0.655 nan 8.240 nan 0.000 0.480 120 N N 2.950 121.622 118.700 -0.046 0.000 2.813 120 N HA 0.276 5.016 4.740 0.000 0.000 0.282 120 N C -2.957 172.513 175.510 -0.068 0.000 1.748 120 N CA -1.337 51.683 53.050 -0.050 0.000 0.860 120 N CB 1.889 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 -0.576 176.647 177.300 -0.128 0.000 1.282 121 P CA -0.487 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 0.666 121.788 121.223 -0.168 0.000 2.295 122 L HA 0.304 4.644 4.340 0.000 0.000 0.281 122 L C -0.600 176.107 176.870 -0.271 0.000 1.018 122 L CA -0.245 54.456 54.840 -0.232 0.000 0.841 122 L CB 0.703 42.596 42.059 -0.276 0.000 1.218 122 L HN 0.323 nan 8.230 nan 0.000 0.424 123 T N 6.091 120.493 114.554 -0.254 0.000 2.767 123 T HA 0.526 4.876 4.350 0.000 0.000 0.288 123 T C -0.051 174.466 174.700 -0.304 0.000 0.963 123 T CA -0.126 61.827 62.100 -0.246 0.000 1.019 123 T CB 1.077 69.840 68.868 -0.176 0.000 0.923 123 T HN 0.377 nan 8.240 nan 0.000 0.468 124 I N 3.069 123.438 120.570 -0.335 0.000 2.406 124 I HA 0.371 4.541 4.170 0.000 0.000 0.290 124 I C 0.004 175.957 176.117 -0.274 0.000 0.999 124 I CA -0.729 60.358 61.300 -0.355 0.000 1.124 124 I CB 2.014 39.724 38.000 -0.484 0.000 1.289 124 I HN 0.453 nan 8.210 nan 0.000 0.441 125 Q N 5.575 125.237 119.800 -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 54.970 55.803 -0.189 0.000 0.784 125 Q CB 1.794 30.453 28.738 -0.131 0.000 1.243 125 Q HN 0.807 nan 8.270 nan 0.000 0.465 126 A N 5.713 128.358 122.820 -0.292 0.000 2.260 126 A HA 0.319 4.639 4.320 0.000 0.000 0.312 126 A C 0.025 177.491 177.584 -0.196 0.000 1.321 126 A CA -0.643 51.097 52.037 -0.494 0.000 0.928 126 A CB 0.232 18.654 19.000 -0.963 0.000 1.158 126 A HN 0.797 nan 8.150 nan 0.000 0.542 127 I N 3.134 123.657 120.570 -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 0.167 0.000 1.237 127 I CA 1.582 62.921 61.300 0.065 0.000 1.436 127 I CB -1.501 36.560 38.000 0.102 0.000 1.338 127 I HN 0.935 nan 8.210 nan 0.000 0.512 128 D N 3.500 123.962 120.400 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 -1.344 173.375 174.600 0.199 0.000 1.156 129 S CA -0.967 57.310 58.200 0.128 0.000 0.817 129 S CB 1.452 64.705 63.200 0.089 0.000 1.122 129 S HN 0.382 nan 8.310 nan 0.000 0.466 130 I N 1.328 121.971 120.570 0.122 0.000 2.406 130 I HA 0.438 4.608 4.170 0.000 0.000 0.290 130 I C 0.077 176.285 176.117 0.150 0.000 0.999 130 I CA -0.734 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 4.557 125.067 120.400 0.184 0.000 2.448 131 K HA 0.200 4.520 4.320 0.000 0.000 0.278 131 K C 1.077 177.768 176.600 0.152 0.000 1.009 131 K CA 1.019 57.390 56.287 0.139 0.000 0.995 131 K CB 0.445 33.017 32.500 0.119 0.000 0.917 131 K HN 0.916 nan 8.250 nan 0.000 0.481 132 G N 1.683 110.546 108.800 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 -0.366 174.597 174.900 0.106 0.000 0.977 132 G CA 0.286 45.447 45.100 0.101 0.000 0.659 132 G HN 0.495 nan 8.290 nan 0.000 0.533 133 V N 0.436 120.401 119.914 0.086 0.000 2.588 133 V HA 0.639 4.759 4.120 0.000 0.000 0.304 133 V C 0.179 176.282 176.094 0.014 0.000 1.042 133 V CA -0.441 61.882 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 0.731 175.317 174.600 -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 0.465 119.111 118.700 -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 -0.353 52.617 53.050 -0.133 0.000 0.959 136 N CB 1.448 39.855 38.487 -0.133 0.000 1.142 136 N HN 0.741 nan 8.380 nan 0.000 0.455 137 L N 1.630 122.707 121.223 -0.243 0.000 2.265 137 L HA 0.320 4.660 4.340 0.000 0.000 0.288 137 L C -0.967 175.729 176.870 -0.289 0.000 1.058 137 L CA -0.418 54.226 54.840 -0.327 0.000 0.809 137 L CB 0.750 42.503 42.059 -0.510 0.000 1.179 137 L HN 0.202 nan 8.230 nan 0.000 0.429 138 V N 6.451 126.228 119.914 -0.229 0.000 2.328 138 V HA 0.385 4.505 4.120 0.000 0.000 0.278 138 V C -0.149 175.840 176.094 -0.175 0.000 1.021 138 V CA -0.685 61.503 62.300 -0.186 0.000 0.838 138 V CB 1.362 33.107 31.823 -0.129 0.000 0.999 138 V HN 0.536 nan 8.190 nan 0.000 0.447 139 V N 4.595 124.392 119.914 -0.195 0.000 2.383 139 V HA 0.400 4.520 4.120 0.000 0.000 0.275 139 V C 1.020 177.042 176.094 -0.120 0.000 1.036 139 V CA 0.155 62.360 62.300 -0.159 0.000 0.889 139 V CB 1.399 33.101 31.823 -0.203 0.000 0.985 139 V HN 1.004 nan 8.190 nan 0.000 0.459 140 T N -0.767 113.738 114.554 -0.082 0.000 3.091 140 T HA 0.153 4.503 4.350 0.000 0.000 0.277 140 T C 0.593 175.264 174.700 -0.049 0.000 0.996 140 T CA 0.044 62.105 62.100 -0.066 0.000 0.897 140 T CB 0.397 69.234 68.868 -0.052 0.000 1.109 140 T HN 0.475 nan 8.240 nan 0.000 0.534 141 S N 4.587 120.261 115.700 -0.043 0.000 2.411 141 S HA 0.431 4.901 4.470 0.000 0.000 0.294 141 S C -2.447 172.134 174.600 -0.030 0.000 1.115 141 S CA -1.613 56.576 58.200 -0.019 0.000 1.071 141 S CB 0.372 63.571 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 -0.714 176.596 177.300 0.016 0.000 1.215 142 P CA 0.126 63.167 63.100 -0.099 0.000 0.780 142 P CB -0.028 31.599 31.700 -0.121 0.000 0.898 143 Y N -1.718 118.581 120.300 -0.000 0.000 3.168 143 Y HA -0.223 4.327 4.550 -0.000 0.000 0.207 143 Y C 0.876 176.694 175.900 -0.136 0.000 1.280 143 Y CA 1.018 59.098 58.100 -0.032 0.000 1.235 143 Y CB -2.725 35.792 38.460 0.095 0.000 1.370 143 Y HN 0.381 nan 8.280 nan 0.000 0.537 144 S N -0.908 114.785 115.700 -0.012 0.000 2.722 144 S HA 0.846 5.316 4.470 0.000 0.000 0.292 144 S C -0.377 174.186 174.600 -0.061 0.000 1.135 144 S CA -1.036 57.140 58.200 -0.039 0.000 1.003 144 S CB 2.920 66.107 63.200 -0.022 0.000 1.067 144 S HN 0.297 nan 8.310 nan 0.000 0.546 145 K N 0.909 121.286 120.400 -0.039 0.000 2.535 145 K HA 0.586 4.906 4.320 0.000 0.000 0.253 145 K C -1.911 174.734 176.600 0.075 0.000 0.953 145 K CA -0.559 55.724 56.287 -0.006 0.000 0.863 145 K CB 1.132 33.602 32.500 -0.049 0.000 1.111 145 K HN 0.553 nan 8.250 nan 0.000 0.431 146 V N 3.840 123.847 119.914 0.155 0.000 2.417 146 V HA 0.537 4.657 4.120 0.000 0.000 0.291 146 V C -0.543 175.744 176.094 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 6.270 120.990 114.554 0.277 0.000 2.812 147 T HA 0.692 5.042 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 1.260 70.249 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 0.347 0.000 2.322 148 L HA 0.753 5.093 4.340 0.000 0.000 0.281 148 L C -0.075 177.103 176.870 0.512 0.000 1.014 148 L CA -0.612 54.471 54.840 0.403 0.000 0.815 148 L CB 1.687 43.919 42.059 0.288 0.000 1.247 148 L HN 0.457 nan 8.230 nan 0.000 0.421 149 R N 2.368 123.175 120.500 0.512 0.000 2.686 149 R HA 0.513 4.853 4.340 0.000 0.000 0.283 149 R C -1.382 174.995 176.300 0.128 0.000 0.978 149 R CA -0.428 55.867 56.100 0.324 0.000 0.897 149 R CB 1.548 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 7.204 126.269 119.300 -0.393 0.000 2.464 150 C HA 0.384 4.844 4.460 0.000 0.000 0.370 150 C C 1.497 176.277 174.990 -0.349 0.000 1.267 150 C CA -0.646 57.882 59.018 -0.818 0.000 1.781 150 C CB -1.420 25.579 27.740 -1.236 0.000 2.431 150 C HN 0.888 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 -0.116 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 0.166 115.768 115.700 -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 0.971 64.132 63.200 -0.064 0.000 1.128 152 S HN 0.480 nan 8.310 nan 0.000 0.451 153 S N 3.842 119.477 115.700 -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 -0.595 62.537 63.200 -0.114 0.000 1.064 153 S HN 0.681 nan 8.310 nan 0.000 0.583 154 D N 2.145 122.517 120.400 -0.047 0.000 4.541 154 D HA -0.240 4.400 4.640 0.000 0.000 0.226 154 D C 0.649 176.936 176.300 -0.022 0.000 0.548 154 D CA 2.494 56.476 54.000 -0.030 0.000 1.208 154 D CB -1.236 39.550 40.800 -0.024 0.000 0.737 154 D HN 0.552 nan 8.370 nan 0.000 0.401 155 N N -1.865 116.826 118.700 -0.015 0.000 2.356 155 N HA 0.268 5.008 4.740 0.000 0.000 0.110 155 N C 0.384 175.894 175.510 -0.001 0.000 1.739 155 N CA 0.528 53.574 53.050 -0.007 0.000 1.227 155 N CB 0.035 38.519 38.487 -0.004 0.000 1.075 155 N HN 0.045 nan 8.380 nan 0.000 0.322 156 S N -0.458 115.244 115.700 0.003 0.000 2.641 156 S HA -0.003 4.467 4.470 0.000 0.000 0.239 156 S C 0.125 174.733 174.600 0.014 0.000 0.972 156 S CA 1.008 59.215 58.200 0.010 0.000 0.954 156 S CB -1.098 62.107 63.200 0.010 0.000 0.767 156 S HN 0.606 nan 8.310 nan 0.000 0.539 157 T N -0.755 113.802 114.554 0.006 0.000 2.934 157 T HA 0.458 4.808 4.350 0.000 0.000 0.328 157 T C -0.669 174.029 174.700 -0.003 0.000 1.068 157 T CA -0.612 61.493 62.100 0.009 0.000 1.018 157 T CB 1.415 70.284 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 0.578 5.048 4.470 0.000 0.000 0.280 158 S C -0.397 174.238 174.600 0.058 0.000 1.197 158 S CA -0.504 57.699 58.200 0.005 0.000 1.138 158 S CB -0.132 63.119 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 0.637 4.757 4.120 0.000 0.000 0.295 159 V C -0.707 175.368 176.094 -0.031 0.000 1.035 159 V CA -0.666 61.671 62.300 0.062 0.000 0.896 159 V CB 1.239 33.087 31.823 0.042 0.000 0.986 159 V HN 0.836 nan 8.190 nan 0.000 0.447 160 W N 2.190 123.522 121.300 0.054 0.000 2.799 160 W HA 0.649 5.309 4.660 0.000 0.000 0.349 160 W C 0.005 176.587 176.519 0.104 0.000 1.100 160 W CA -0.482 56.907 57.345 0.075 0.000 1.174 160 W CB 1.204 30.713 29.460 0.082 0.000 1.427 160 W HN 0.431 nan 8.180 nan 0.000 0.547 161 N N 0.356 119.283 118.700 0.377 0.000 2.405 161 N HA 0.494 5.234 4.740 0.000 0.000 0.285 161 N C -1.627 174.101 175.510 0.364 0.000 1.262 161 N CA -0.644 52.588 53.050 0.303 0.000 0.773 161 N CB 2.127 40.696 38.487 0.137 0.000 1.490 161 N HN 0.396 nan 8.380 nan 0.000 0.486 162 Y N -1.629 118.738 120.300 0.113 0.000 2.638 162 Y HA 0.753 5.303 4.550 0.000 0.000 0.339 162 Y C -0.877 175.065 175.900 0.071 0.000 1.084 162 Y CA -1.206 56.955 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 1.617 117.350 115.700 0.056 0.000 2.536 163 S HA 0.775 5.245 4.470 0.000 0.000 0.287 163 S C -1.725 172.943 174.600 0.113 0.000 1.101 163 S CA -0.544 57.634 58.200 -0.036 0.000 0.950 163 S CB 1.962 65.165 63.200 0.006 0.000 1.056 163 S HN 1.058 nan 8.310 nan 0.000 0.481 164 I N 1.188 121.799 120.570 0.069 0.000 2.499 164 I HA 0.653 4.823 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 -0.468 60.891 61.300 0.098 0.000 1.062 164 I CB 1.607 39.693 38.000 0.144 0.000 1.238 164 I HN 0.958 nan 8.210 nan 0.000 0.426 165 E N 3.884 124.100 120.200 0.026 0.000 2.416 165 E HA 0.558 4.908 4.350 0.000 0.000 0.273 165 E C -1.085 175.499 176.600 -0.026 0.000 0.935 165 E CA -1.130 55.270 56.400 0.000 0.000 0.784 165 E CB 1.644 31.342 29.700 -0.004 0.000 1.301 165 E HN 0.479 nan 8.360 nan 0.000 0.454 166 S N 1.202 116.881 115.700 -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 -0.256 57.905 58.200 -0.065 0.000 1.048 166 S CB 0.580 63.769 63.200 -0.018 0.000 0.938 166 S HN 0.500 nan 8.310 nan 0.000 0.496 167 M N 1.558 120.943 119.600 -0.359 0.000 2.200 167 M HA 0.061 4.541 4.480 0.000 0.000 0.265 167 M C -0.589 175.269 176.300 -0.737 0.000 1.066 167 M CA 1.460 56.349 55.300 -0.685 0.000 1.127 167 M CB -0.026 31.871 32.600 -1.171 0.000 1.379 167 M HN 0.501 nan 8.290 nan 0.000 0.420 168 F N -0.475 119.459 119.950 -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 56.638 58.000 -0.051 0.000 0.981 168 F CB 0.996 39.928 39.000 -0.114 0.000 1.289 168 F HN 0.110 nan 8.300 nan 0.000 0.490 169 G N 0.452 109.362 108.800 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 0.575 nan 8.290 nan 0.000 0.642 170 Q N 0.156 119.985 119.800 0.049 0.000 2.421 170 Q HA 0.380 4.720 4.340 0.000 0.000 0.242 170 Q C 0.622 176.637 176.000 0.025 0.000 1.024 170 Q CA -0.156 55.677 55.803 0.050 0.000 0.891 170 Q CB 0.915 29.695 28.738 0.070 0.000 1.222 170 Q HN 0.541 nan 8.270 nan 0.000 0.483 171 K N 0.744 121.158 120.400 0.024 0.000 2.355 171 K HA 0.013 4.333 4.320 0.000 0.000 0.198 171 K C 0.373 176.971 176.600 -0.003 0.000 1.039 171 K CA -0.125 56.164 56.287 0.004 0.000 1.075 171 K CB 0.607 33.114 32.500 0.012 0.000 0.870 171 K HN 0.483 nan 8.250 nan 0.000 0.540 172 E N 1.882 122.091 120.200 0.015 0.000 2.436 172 E HA -0.034 4.316 4.350 0.000 0.000 0.262 172 E C -0.666 175.923 176.600 -0.019 0.000 1.063 172 E CA 0.326 56.741 56.400 0.024 0.000 0.944 172 E CB 1.171 30.914 29.700 0.072 0.000 0.950 172 E HN -0.101 nan 8.360 nan 0.000 0.444 173 S N 2.559 118.265 115.700 0.010 0.000 2.456 173 S HA 0.320 4.790 4.470 0.000 0.000 0.316 173 S C -1.543 173.099 174.600 0.069 0.000 1.089 173 S CA -1.448 56.754 58.200 0.002 0.000 1.101 173 S CB 1.097 64.315 63.200 0.029 0.000 0.995 173 S HN 0.494 nan 8.310 nan 0.000 0.468 174 P HA 0.271 nan 4.420 nan 0.000 0.237 174 P C -0.160 177.297 177.300 0.262 0.000 1.178 174 P CA 0.206 63.445 63.100 0.231 0.000 0.766 174 P CB 0.082 31.994 31.700 0.353 0.000 0.876 175 A N -0.438 122.513 122.820 0.218 0.000 2.573 175 A HA 0.548 4.868 4.320 0.000 0.000 0.299 175 A C -1.491 176.244 177.584 0.251 0.000 1.060 175 A CA -0.541 51.652 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 0.001 nan 8.150 nan 0.000 0.401 176 E N 1.435 121.807 120.200 0.285 0.000 2.406 176 E HA 0.548 4.898 4.350 0.000 0.000 0.297 176 E C -0.307 176.373 176.600 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 2.023 nan 8.360 nan 0.000 0.400 177 G N 1.548 110.398 108.800 0.083 0.000 2.325 177 G HA2 0.356 4.316 3.960 0.000 0.000 0.295 177 G HA3 0.356 4.316 3.960 0.000 0.000 0.295 177 G C -1.300 173.381 174.900 -0.365 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 0.801 114.965 114.554 -0.649 0.000 2.886 178 T HA 0.650 5.000 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 61.665 62.100 -0.281 0.000 0.982 178 T CB 1.345 70.126 68.868 -0.146 0.000 1.018 178 T HN 0.418 nan 8.240 nan 0.000 0.451 179 W N 1.744 123.038 121.300 -0.009 0.000 2.844 179 W HA 0.402 5.062 4.660 0.000 0.000 0.340 179 W C -0.085 176.423 176.519 -0.017 0.000 1.093 179 W CA -0.844 56.492 57.345 -0.014 0.000 1.212 179 W CB 1.628 31.076 29.460 -0.020 0.000 1.422 179 W HN 0.581 nan 8.180 nan 0.000 0.515 180 N N 1.342 120.152 118.700 0.183 0.000 2.518 180 N HA 0.333 5.073 4.740 0.000 0.000 0.283 180 N C -0.481 175.087 175.510 0.096 0.000 1.119 180 N CA -0.396 52.715 53.050 0.101 0.000 0.983 180 N CB 1.307 39.828 38.487 0.056 0.000 1.139 180 N HN 0.157 nan 8.380 nan 0.000 0.465 181 I N 2.377 122.981 120.570 0.057 0.000 2.291 181 I HA 0.047 4.217 4.170 0.000 0.000 0.292 181 I C 0.683 176.813 176.117 0.021 0.000 1.064 181 I CA -0.414 60.905 61.300 0.031 0.000 1.269 181 I CB 0.244 38.253 38.000 0.014 0.000 1.418 181 I HN 0.619 nan 8.210 nan 0.000 0.485 182 S N 3.094 118.805 115.700 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 0.555 63.760 63.200 0.008 0.000 0.865 182 S HN 0.795 nan 8.310 nan 0.000 0.543 183 T N -1.204 113.352 114.554 0.003 0.000 2.897 183 T HA -0.165 4.185 4.350 0.000 0.000 0.271 183 T C 1.836 176.534 174.700 -0.004 0.000 1.084 183 T CA 1.327 63.427 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 1.058 116.755 115.700 -0.006 0.000 2.507 184 S HA 0.267 4.737 4.470 0.000 0.000 0.235 184 S C 1.949 176.542 174.600 -0.013 0.000 0.988 184 S CA 0.461 58.656 58.200 -0.010 0.000 0.944 184 S CB -1.073 62.120 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 -1.906 113.778 115.700 -0.027 0.000 2.543 186 S HA 0.703 5.173 4.470 0.000 0.000 0.274 186 S C -1.201 173.370 174.600 -0.048 0.000 1.149 186 S CA 0.232 58.406 58.200 -0.044 0.000 0.866 186 S CB 2.264 65.434 63.200 -0.049 0.000 1.111 186 S HN 1.681 nan 8.310 nan 0.000 0.457 187 V N 3.221 123.090 119.914 -0.073 0.000 2.808 187 V HA 0.588 4.708 4.120 0.000 0.000 0.308 187 V C -1.825 174.176 176.094 -0.154 0.000 1.099 187 V CA -0.604 61.645 62.300 -0.086 0.000 0.920 187 V CB 2.149 33.941 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 0.562 5.202 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 0.488 nan 8.370 nan 0.000 0.464 189 I N 3.481 123.814 120.570 -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 -2.088 58.864 61.300 -0.580 0.000 1.130 189 I CB 2.056 39.487 38.000 -0.949 0.000 1.262 189 I HN -0.077 nan 8.210 nan 0.000 0.454 190 P HA 0.174 nan 4.420 nan 0.000 0.271 190 P C 0.392 177.650 177.300 -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 3.491 124.682 121.223 -0.054 0.000 2.189 191 L HA 0.251 4.591 4.340 0.000 0.000 0.199 191 L C 0.501 177.548 176.870 0.295 0.000 1.074 191 L CA 0.891 55.748 54.840 0.027 0.000 0.783 191 L CB -0.256 41.706 42.059 -0.161 0.000 0.955 191 L HN 0.389 nan 8.230 nan 0.000 0.460 192 F N -4.354 115.787 119.950 0.318 0.000 2.770 192 F HA 0.375 4.902 4.527 0.000 0.000 0.313 192 F C -0.264 175.569 175.800 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 2.451 121.434 119.070 -0.145 0.000 2.897 193 H HA 0.176 4.732 4.556 0.000 0.000 0.347 193 H C 1.346 176.601 175.328 -0.121 0.000 1.068 193 H CA 0.960 56.617 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 1.569 121.735 120.500 -0.558 0.000 2.170 194 R HA -0.141 4.199 4.340 0.000 0.000 0.242 194 R C 1.437 177.762 176.300 0.042 0.000 1.145 194 R CA 2.042 58.026 56.100 -0.193 0.000 0.984 194 R CB -0.579 29.542 30.300 -0.298 0.000 0.869 194 R HN 0.575 nan 8.270 nan 0.000 0.455 195 T N -2.905 111.771 114.554 0.203 0.000 3.107 195 T HA 0.171 4.521 4.350 0.000 0.000 0.249 195 T C 1.235 175.913 174.700 -0.038 0.000 1.096 195 T CA 0.116 62.286 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 0.425 nan 8.240 nan 0.000 0.527 196 E N 0.055 120.188 120.200 -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 0.706 56.749 56.400 -0.594 0.000 0.814 196 E CB 0.123 29.381 29.700 -0.736 0.000 0.762 196 E HN 0.608 nan 8.360 nan 0.000 0.460 197 Y N -1.094 119.106 120.300 -0.166 0.000 2.562 197 Y HA 0.239 4.789 4.550 0.000 0.000 0.345 197 Y C 0.230 176.106 175.900 -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 -0.217 nan 8.280 nan 0.000 0.463 198 N N 0.399 119.174 118.700 0.126 0.000 2.409 198 N HA 0.111 4.851 4.740 0.000 0.000 0.174 198 N C -0.274 175.300 175.510 0.106 0.000 1.037 198 N CA 0.505 53.615 53.050 0.100 0.000 0.898 198 N CB 0.639 39.159 38.487 0.055 0.000 1.010 198 N HN 0.431 nan 8.380 nan 0.000 0.445 199 M N 0.455 120.109 119.600 0.089 0.000 2.484 199 M HA 0.691 5.171 4.480 0.000 0.000 0.289 199 M C -2.034 174.271 176.300 0.009 0.000 1.206 199 M CA -0.701 54.632 55.300 0.054 0.000 0.892 199 M CB 2.071 34.682 32.600 0.019 0.000 1.712 199 M HN -0.048 nan 8.290 nan 0.000 0.462 200 A N 3.452 126.287 122.820 0.027 0.000 2.556 200 A HA 0.810 5.130 4.320 0.000 0.000 0.294 200 A C -1.802 175.776 177.584 -0.010 0.000 1.091 200 A CA -0.699 51.330 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 -1.336 175.272 176.600 0.014 0.000 0.932 201 K CA -0.380 55.907 56.287 -0.000 0.000 0.795 201 K CB 0.939 33.444 32.500 0.009 0.000 1.159 201 K HN 0.814 nan 8.250 nan 0.000 0.424 202 L N 1.708 122.943 121.223 0.020 0.000 2.359 202 L HA 0.683 5.023 4.340 0.000 0.000 0.256 202 L C -1.135 175.749 176.870 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 1.878 123.122 121.223 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 1.586 121.516 119.914 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 0.385 4.735 4.350 0.000 0.000 0.295 205 T C -0.592 174.128 174.700 0.033 0.000 0.993 205 T CA -0.275 61.841 62.100 0.027 0.000 0.979 205 T CB 0.914 69.797 68.868 0.025 0.000 0.967 205 T HN 0.683 nan 8.240 nan 0.000 0.441 206 C N 3.371 122.684 119.300 0.022 0.000 2.351 206 C HA 0.789 5.249 4.460 0.000 0.000 0.326 206 C C 0.123 175.123 174.990 0.016 0.000 1.272 206 C CA -0.750 58.281 59.018 0.022 0.000 1.650 206 C CB 0.576 28.324 27.740 0.013 0.000 2.257 206 C HN 0.931 nan 8.230 nan 0.000 0.505 207 Q N 1.924 121.734 119.800 0.017 0.000 2.345 207 Q HA 0.535 4.875 4.340 0.000 0.000 0.275 207 Q C -0.420 175.586 176.000 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 1.043 116.747 115.700 0.007 0.000 2.592 208 S HA 0.141 4.611 4.470 0.000 0.000 0.271 208 S C 1.445 176.047 174.600 0.004 0.000 1.326 208 S CA -0.139 58.065 58.200 0.006 0.000 1.024 208 S CB 1.044 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 -1.023 118.893 119.914 0.004 0.000 2.636 209 V HA -0.183 3.937 4.120 0.000 0.000 0.258 209 V C 1.506 177.600 176.094 0.000 0.000 1.092 209 V CA 2.033 64.334 62.300 0.001 0.000 1.110 209 V CB -1.274 30.549 31.823 0.001 0.000 0.685 209 V HN 1.008 nan 8.190 nan 0.000 0.481 210 D N -0.321 120.080 120.400 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 0.403 41.203 40.800 0.000 0.000 0.963 210 D HN 0.847 nan 8.370 nan 0.000 0.506 211 G N 2.710 111.511 108.800 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 45.924 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 0.854 56.956 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 1.140 121.542 120.400 0.003 0.000 2.292 213 K HA 0.508 4.828 4.320 0.000 0.000 0.257 213 K C -1.326 175.277 176.600 0.004 0.000 0.940 213 K CA -0.601 55.688 56.287 0.003 0.000 0.811 213 K CB 2.250 34.751 32.500 0.002 0.000 1.120 213 K HN 0.100 nan 8.250 nan 0.000 0.428 214 I N 1.568 122.140 120.570 0.004 0.000 2.787 214 I HA 0.327 4.497 4.170 0.000 0.000 0.294 214 I C -2.091 174.029 176.117 0.004 0.000 1.365 214 I CA -0.512 60.791 61.300 0.005 0.000 1.029 214 I CB 1.791 39.794 38.000 0.006 0.000 1.313 214 I HN 0.562 nan 8.210 nan 0.000 0.431 215 K N 4.675 125.078 120.400 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 -0.328 55.961 56.287 0.002 0.000 0.819 215 K CB 2.463 34.964 32.500 0.001 0.000 1.333 215 K HN 0.687 nan 8.250 nan 0.000 0.434 216 T N 0.993 115.545 114.554 -0.003 0.000 2.909 216 T HA 0.803 5.153 4.350 0.000 0.000 0.299 216 T C -1.538 173.147 174.700 -0.026 0.000 1.073 216 T CA -0.763 61.331 62.100 -0.009 0.000 0.999 216 T CB 1.707 70.570 68.868 -0.008 0.000 1.098 216 T HN 0.726 nan 8.240 nan 0.000 0.477 217 A N 1.698 124.492 122.820 -0.042 0.000 2.604 217 A HA 0.765 5.085 4.320 0.000 0.000 0.295 217 A C -1.348 176.151 177.584 -0.143 0.000 1.067 217 A CA -0.853 51.132 52.037 -0.088 0.000 0.683 217 A CB 1.614 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 0.615 120.624 120.200 -0.319 0.000 2.179 218 E HA 0.672 5.022 4.350 0.000 0.000 0.275 218 E C -1.594 174.717 176.600 -0.482 0.000 0.945 218 E CA -0.499 55.647 56.400 -0.424 0.000 0.792 218 E CB 0.990 30.313 29.700 -0.629 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 -0.935 175.154 176.117 -0.047 0.000 1.077 219 I CA -0.774 60.475 61.300 -0.085 0.000 1.051 219 I CB 1.914 39.925 38.000 0.019 0.000 1.234 219 I HN 0.384 nan 8.210 nan 0.000 0.425 220 N N 6.582 125.300 118.700 0.031 0.000 2.421 220 N HA 0.705 5.445 4.740 0.000 0.000 0.285 220 N C -0.898 174.537 175.510 -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 0.617 nan 8.380 nan 0.000 0.485 221 I N -1.253 119.216 120.570 -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 -0.078 0.000 1.049 221 I CA -1.229 59.929 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 6.389 127.578 121.223 -0.057 0.000 2.333 222 L HA 0.555 4.895 4.340 0.000 0.000 0.280 222 L C -0.839 176.042 176.870 0.019 0.000 1.004 222 L CA -0.461 54.379 54.840 0.000 0.000 0.820 222 L CB 1.798 43.854 42.059 -0.004 0.000 1.247 222 L HN 0.526 nan 8.230 nan 0.000 0.416 223 V N 4.612 124.564 119.914 0.063 0.000 2.389 223 V HA 0.206 4.326 4.120 0.000 0.000 0.264 223 V C -0.116 176.002 176.094 0.040 0.000 1.049 223 V CA -0.398 61.943 62.300 0.068 0.000 0.932 223 V CB 0.736 32.641 31.823 0.138 0.000 1.011 223 V HN 0.737 nan 8.190 nan 0.000 0.475 224 D N 3.909 124.323 120.400 0.022 0.000 2.468 224 D HA 0.082 4.722 4.640 0.000 0.000 0.218 224 D C 1.209 177.515 176.300 0.010 0.000 1.155 224 D CA 0.085 54.094 54.000 0.014 0.000 0.924 224 D CB 1.516 42.322 40.800 0.009 0.000 1.029 224 D HN 0.528 nan 8.370 nan 0.000 0.515 225 T N 1.982 116.543 114.554 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 1.111 63.214 62.100 0.004 0.000 1.136 225 T CB 0.164 69.037 68.868 0.008 0.000 0.874 225 T HN 0.243 nan 8.240 nan 0.000 0.466 226 V N 1.850 121.766 119.914 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 31.283 31.823 0.002 0.000 0.662 226 V HN 0.598 nan 8.190 nan 0.000 0.455 227 N N -0.907 117.793 118.700 0.001 0.000 2.230 227 N HA 0.091 4.831 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 39.005 38.487 0.002 0.000 0.990 227 N HN 0.256 nan 8.380 nan 0.000 0.497 228 S N 1.109 116.806 115.700 -0.006 0.000 3.631 228 S HA -0.166 4.304 4.470 0.000 0.000 0.366 228 S C -0.393 174.203 174.600 -0.008 0.000 0.993 228 S CA 0.992 59.184 58.200 -0.012 0.000 1.167 228 S CB -1.081 62.110 63.200 -0.015 0.000 0.909 228 S HN 0.493 nan 8.310 nan 0.000 0.478 229 E N -1.017 119.182 120.200 -0.001 0.000 2.445 229 E HA 0.738 5.088 4.350 0.000 0.000 0.273 229 E C -0.908 175.699 176.600 0.012 0.000 0.961 229 E CA -0.968 55.436 56.400 0.007 0.000 0.807 229 E CB 2.193 31.900 29.700 0.011 0.000 1.362 229 E HN 0.123 nan 8.360 nan 0.000 0.453 230 V N 2.258 122.187 119.914 0.025 0.000 2.524 230 V HA 0.428 4.548 4.120 0.000 0.000 0.297 230 V C -1.204 174.901 176.094 0.018 0.000 1.035 230 V CA -0.445 61.867 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 0.533 nan 8.190 nan 0.000 0.426 231 I N 6.558 127.123 120.570 -0.009 0.000 2.472 231 I HA 0.590 4.760 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 1.866 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 3.090 118.765 115.700 -0.042 0.000 2.599 232 S HA 0.633 5.103 4.470 0.000 0.000 0.287 232 S C -0.649 173.949 174.600 -0.005 0.000 1.105 232 S CA -0.766 57.374 58.200 -0.099 0.000 0.899 232 S CB 2.014 65.137 63.200 -0.128 0.000 1.100 232 S HN 0.520 nan 8.310 nan 0.000 0.482 233 S N 0.648 116.356 115.700 0.014 0.000 2.652 233 S HA 0.335 4.805 4.470 0.000 0.000 0.252 233 S C -1.040 173.682 174.600 0.205 0.000 1.219 233 S CA -0.476 57.786 58.200 0.103 0.000 1.151 233 S CB 0.387 63.640 63.200 0.088 0.000 1.080 233 S HN 0.777 nan 8.310 nan 0.000 0.481 234 E N 4.038 124.340 120.200 0.169 0.000 2.227 234 E HA 0.557 4.907 4.350 0.000 0.000 0.282 234 E C -0.963 175.750 176.600 0.189 0.000 1.015 234 E CA -0.470 56.002 56.400 0.120 0.000 0.823 234 E CB 0.622 30.378 29.700 0.092 0.000 1.081 234 E HN 0.693 nan 8.360 nan 0.000 0.396 235 Y N 1.291 121.607 120.300 0.027 0.000 2.840 235 Y HA 0.612 5.162 4.550 0.000 0.000 0.324 235 Y C -0.027 175.886 175.900 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 38.770 38.460 0.012 0.000 1.361 235 Y HN 0.512 nan 8.280 nan 0.000 0.459 236 A N -0.222 122.695 122.820 0.161 0.000 2.783 236 A HA -0.112 4.208 4.320 0.000 0.000 0.292 236 A C -0.336 177.243 177.584 -0.007 0.000 1.495 236 A CA 0.702 52.780 52.037 0.067 0.000 0.787 236 A CB -2.712 16.308 19.000 0.033 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 1.059 63.359 62.300 -0.001 0.000 1.055 237 V CB 1.051 32.882 31.823 0.013 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 -0.448 54.855 55.300 0.006 0.000 0.909 238 M CB 2.830 35.434 32.600 0.005 0.000 1.661 238 M HN 0.546 nan 8.290 nan 0.000 0.452 239 R N 1.003 121.507 120.500 0.006 0.000 2.837 239 R HA 0.765 5.105 4.340 0.000 0.000 0.271 239 R C -0.327 175.976 176.300 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 -0.375 119.542 119.914 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 1.039 63.342 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 2.305 111.107 108.800 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 -0.469 118.233 118.700 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 -0.282 52.770 53.050 0.003 0.000 0.943 242 N CB 1.403 39.893 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 -0.085 176.517 176.600 0.003 0.000 0.991 243 E CA 1.013 57.414 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 0.649 nan 8.360 nan 0.000 0.466 244 T N -0.202 114.354 114.554 0.003 0.000 2.906 244 T HA 0.195 4.545 4.350 0.000 0.000 0.295 244 T C -0.282 174.420 174.700 0.005 0.000 1.061 244 T CA -0.704 61.398 62.100 0.003 0.000 1.000 244 T CB 1.718 70.588 68.868 0.003 0.000 1.103 244 T HN -0.181 nan 8.240 nan 0.000 0.486 245 E N 0.874 121.077 120.200 0.005 0.000 2.438 245 E HA 0.064 4.414 4.350 0.000 0.000 0.192 245 E C 0.874 177.478 176.600 0.007 0.000 1.110 245 E CA 0.458 56.861 56.400 0.007 0.000 0.893 245 E CB 0.004 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 -0.583 119.621 120.200 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 1.408 121.811 120.400 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 0.256 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 3.638 123.839 120.200 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 0.596 56.997 56.400 0.002 0.000 0.828 248 E CB 0.036 29.736 29.700 -0.000 0.000 0.763 248 E HN 0.670 nan 8.360 nan 0.000 0.478 249 I N -2.091 118.478 120.570 -0.002 0.000 4.235 249 I HA -0.379 3.791 4.170 0.000 0.000 0.088 249 I C 0.275 176.389 176.117 -0.006 0.000 0.530 249 I CA 1.009 62.307 61.300 -0.002 0.000 1.179 249 I CB -0.863 37.137 38.000 -0.000 0.000 1.046 249 I HN 0.219 nan 8.210 nan 0.000 0.176 250 A N 1.173 123.988 122.820 -0.008 0.000 2.555 250 A HA 0.724 5.044 4.320 0.000 0.000 0.297 250 A C -1.002 176.569 177.584 -0.021 0.000 1.060 250 A CA -0.530 51.498 52.037 -0.016 0.000 0.710 250 A CB 1.262 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 0.833 119.513 118.700 -0.033 0.000 2.362 251 N HA 0.668 5.408 4.740 0.000 0.000 0.298 251 N C -1.342 174.123 175.510 -0.075 0.000 1.048 251 N CA -0.193 52.834 53.050 -0.038 0.000 0.858 251 N CB 1.809 40.276 38.487 -0.033 0.000 1.218 251 N HN 0.511 nan 8.380 nan 0.000 0.488 252 I N 1.443 121.965 120.570 -0.079 0.000 2.406 252 I HA 0.556 4.726 4.170 0.000 0.000 0.290 252 I C 0.053 176.051 176.117 -0.199 0.000 0.999 252 I CA -0.557 60.637 61.300 -0.177 0.000 1.124 252 I CB 1.694 39.616 38.000 -0.130 0.000 1.289 252 I HN 0.447 nan 8.210 nan 0.000 0.441 253 A N 5.377 127.974 122.820 -0.371 0.000 2.479 253 A HA 0.950 5.270 4.320 0.000 0.000 0.296 253 A C -1.421 175.818 177.584 -0.575 0.000 1.121 253 A CA -0.443 51.440 52.037 -0.257 0.000 0.743 253 A CB 1.110 20.036 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 0.772 5.299 4.527 0.000 0.000 0.314 254 F C 0.649 176.416 175.800 -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 0.625 116.388 115.700 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 64.062 63.200 0.001 0.000 1.119 255 S HN 0.496 nan 8.310 nan 0.000 0.476 256 I N 1.273 121.834 120.570 -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 1.581 39.551 38.000 -0.050 0.000 1.343 256 I HN 0.521 nan 8.210 nan 0.000 0.458 257 K N 5.984 126.374 120.400 -0.016 0.000 2.426 257 K HA 0.372 4.692 4.320 0.000 0.000 0.254 257 K C -0.335 176.284 176.600 0.031 0.000 0.936 257 K CA -0.700 55.582 56.287 -0.007 0.000 0.801 257 K CB 1.820 34.303 32.500 -0.028 0.000 1.139 257 K HN 0.530 nan 8.250 nan 0.000 0.424 258 E N 2.233 122.451 120.200 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 0.246 56.689 56.400 0.071 0.000 0.754 258 E CB -1.209 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 -1.052 174.269 175.510 -0.315 0.000 1.021 259 N CA 1.520 54.479 53.050 -0.151 0.000 0.873 259 N CB -1.132 37.252 38.487 -0.173 0.000 1.128 259 N HN 0.367 nan 8.380 nan 0.000 0.571 260 Y N 0.160 120.347 120.300 -0.188 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 -0.215 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 4.177 123.951 119.914 -0.232 0.000 2.557 261 V HA 0.066 4.186 4.120 0.000 0.000 0.301 261 V C 0.142 176.099 176.094 -0.228 0.000 1.026 261 V CA 0.590 62.701 62.300 -0.314 0.000 1.137 261 V CB 0.006 31.381 31.823 -0.747 0.000 0.917 261 V HN 0.832 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 -0.191 174.426 174.700 -0.137 0.000 1.012 262 T CA -0.281 61.752 62.100 -0.112 0.000 0.982 262 T CB 1.773 70.577 68.868 -0.107 0.000 1.018 262 T HN 0.910 nan 8.240 nan 0.000 0.451 263 A N 2.302 124.968 122.820 -0.255 0.000 2.274 263 A HA 0.665 4.985 4.320 0.000 0.000 0.309 263 A C 0.177 177.491 177.584 -0.450 0.000 1.226 263 A CA -0.506 51.207 52.037 -0.540 0.000 0.853 263 A CB 0.265 18.987 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 -0.321 174.208 174.700 -0.286 0.000 0.994 264 T CA 0.177 62.094 62.100 -0.305 0.000 0.951 264 T CB 0.038 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 3.622 124.058 120.570 -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 39.497 38.000 -0.143 0.000 1.315 265 I HN 0.615 nan 8.210 nan 0.000 0.448 266 S N 3.701 119.352 115.700 -0.082 0.000 2.570 266 S HA 0.841 5.311 4.470 0.000 0.000 0.286 266 S C -0.682 173.896 174.600 -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 0.167 115.852 115.700 -0.026 0.000 2.537 267 S HA 0.524 4.994 4.470 0.000 0.000 0.271 267 S C 0.456 175.048 174.600 -0.013 0.000 1.148 267 S CA -0.483 57.706 58.200 -0.017 0.000 0.868 267 S CB 1.376 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 0.755 175.352 174.600 -0.005 0.000 1.031 268 S CA 0.968 59.163 58.200 -0.007 0.000 0.982 268 S CB -0.426 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 3.350 117.902 114.554 -0.004 0.000 2.933 269 T HA 0.167 4.517 4.350 0.000 0.000 0.306 269 T C 0.048 174.747 174.700 -0.001 0.000 1.045 269 T CA 0.050 62.149 62.100 -0.002 0.000 1.143 269 T CB 0.420 69.288 68.868 -0.001 0.000 1.003 269 T HN -0.035 nan 8.240 nan 0.000 0.540 270 V N 2.685 122.599 119.914 -0.000 0.000 2.686 270 V HA 0.572 4.692 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 0.933 32.756 31.823 -0.000 0.000 1.006 270 V HN 1.226 nan 8.190 nan 0.000 0.477 271 G N 3.797 112.600 108.800 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 44.858 45.100 0.006 0.000 0.741 271 G HN 0.393 nan 8.290 nan 0.000 0.508 272 M N 0.003 119.609 119.600 0.010 0.000 2.211 272 M HA 0.397 4.877 4.480 0.000 0.000 0.356 272 M C 1.019 177.334 176.300 0.024 0.000 1.216 272 M CA 0.117 55.425 55.300 0.013 0.000 1.134 272 M CB 0.885 33.490 32.600 0.009 0.000 1.564 272 M HN 0.270 nan 8.290 nan 0.000 0.463 273 R N 1.176 121.693 120.500 0.027 0.000 2.668 273 R HA 0.825 5.165 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 0.785 nan 8.270 nan 0.000 0.484 274 A N 1.243 124.123 122.820 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 2.005 124.912 122.820 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 -0.295 51.845 52.037 0.173 0.000 0.845 275 A CB 0.415 19.469 19.000 0.089 0.000 1.125 275 A HN 1.260 nan 8.150 nan 0.000 0.517 276 V N 3.243 123.358 119.914 0.336 0.000 2.531 276 V HA 0.577 4.697 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 1.683 33.587 31.823 0.134 0.000 0.995 276 V HN 0.934 nan 8.190 nan 0.000 0.424 277 K N 3.570 124.069 120.400 0.165 0.000 2.535 277 K HA 0.661 4.981 4.320 0.000 0.000 0.250 277 K C -1.803 174.860 176.600 0.105 0.000 0.948 277 K CA -0.545 55.825 56.287 0.139 0.000 0.796 277 K CB 2.483 35.041 32.500 0.098 0.000 1.216 277 K HN 0.447 nan 8.250 nan 0.000 0.432 278 V N 6.986 126.962 119.914 0.104 0.000 2.368 278 V HA 0.174 4.294 4.120 0.000 0.000 0.266 278 V C 1.090 177.196 176.094 0.021 0.000 1.045 278 V CA -0.362 61.980 62.300 0.069 0.000 0.899 278 V CB 0.679 32.551 31.823 0.083 0.000 1.006 278 V HN 0.776 nan 8.190 nan 0.000 0.470 279 I N 1.928 122.502 120.570 0.007 0.000 3.883 279 I HA 0.735 4.905 4.170 0.000 0.000 0.326 279 I C 0.606 176.703 176.117 -0.032 0.000 1.283 279 I CA 0.142 61.439 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 1.010 123.792 122.820 -0.064 0.000 2.599 280 A HA 0.723 5.043 4.320 0.000 0.000 0.294 280 A C -0.363 177.117 177.584 -0.173 0.000 1.055 280 A CA 0.058 52.039 52.037 -0.094 0.000 0.683 280 A CB 1.068 20.040 19.000 -0.048 0.000 1.278 280 A HN 0.334 nan 8.150 nan 0.000 0.412 281 T N -1.282 113.135 114.554 -0.227 0.000 2.843 281 T HA 0.762 5.112 4.350 0.000 0.000 0.302 281 T C -0.942 173.659 174.700 -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 -0.896 0.000 1.254 281 T HN 1.150 nan 8.240 nan 0.000 0.504 282 Q N 0.431 120.182 119.800 -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 -0.703 55.105 55.803 0.007 0.000 0.802 282 Q CB 1.892 30.630 28.738 -0.001 0.000 1.282 282 Q HN 0.761 nan 8.270 nan 0.000 0.431 283 K N 5.020 125.472 120.400 0.086 0.000 2.376 283 K HA 0.439 4.759 4.320 0.000 0.000 0.257 283 K C -0.973 175.642 176.600 0.025 0.000 0.939 283 K CA -0.635 55.692 56.287 0.067 0.000 0.809 283 K CB 1.050 33.588 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 1.012 177.125 176.117 -0.007 0.000 1.104 284 I CA 0.130 61.432 61.300 0.003 0.000 1.387 284 I CB 0.852 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 -0.410 174.479 174.900 -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 1.004 120.905 119.914 -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 -0.788 61.499 62.300 -0.021 0.000 0.881 286 V CB 0.959 32.767 31.823 -0.025 0.000 0.983 286 V HN 0.932 nan 8.190 nan 0.000 0.445 287 A N 4.925 127.736 122.820 -0.015 0.000 2.546 287 A HA 0.419 4.739 4.320 0.000 0.000 0.243 287 A C 0.362 177.936 177.584 -0.016 0.000 1.063 287 A CA 0.487 52.516 52.037 -0.013 0.000 0.757 287 A CB -0.306 18.689 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