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_K 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 32.427 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 -1.238 174.545 175.800 -0.028 0.000 1.117 2 F CA -0.568 57.425 58.000 -0.013 0.000 1.071 2 F CB 0.576 39.578 39.000 0.005 0.000 1.188 2 F HN 0.358 nan 8.300 nan 0.000 0.464 3 I N 7.545 127.706 120.570 -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 -0.685 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 5.825 125.088 119.800 -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 1.369 121.488 120.200 -0.135 0.000 2.202 5 E HA 0.363 4.713 4.350 0.000 0.000 0.272 5 E C -2.254 174.320 176.600 -0.044 0.000 0.951 5 E CA -2.253 54.098 56.400 -0.082 0.000 0.813 5 E CB 1.339 31.008 29.700 -0.052 0.000 1.151 5 E HN 0.552 nan 8.360 nan 0.000 0.398 6 P HA -0.107 nan 4.420 nan 0.000 0.271 6 P C -0.484 176.802 177.300 -0.023 0.000 1.233 6 P CA 0.035 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 1.683 122.070 120.400 -0.022 0.000 2.524 7 K HA -0.010 4.310 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 0.626 56.896 56.287 -0.028 0.000 1.030 7 K CB 0.077 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 4.701 125.074 120.400 -0.046 0.000 2.324 8 K HA 0.436 4.756 4.320 0.000 0.000 0.253 8 K C -0.784 175.782 176.600 -0.055 0.000 0.932 8 K CA -0.741 55.519 56.287 -0.045 0.000 0.799 8 K CB 1.551 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 3.188 124.386 121.223 -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 1.596 122.148 120.570 -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 0.069 61.358 61.300 -0.019 0.000 1.402 10 I CB 0.508 38.499 38.000 -0.015 0.000 1.399 10 I HN 0.538 nan 8.210 nan 0.000 0.535 11 D N 5.753 126.150 120.400 -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 0.447 41.249 40.800 0.003 0.000 1.098 11 D HN 0.655 nan 8.370 nan 0.000 0.502 12 T N -0.845 113.711 114.554 0.003 0.000 3.025 12 T HA -0.070 4.280 4.350 0.000 0.000 0.270 12 T C 1.944 176.648 174.700 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 68.654 68.868 0.004 0.000 0.884 12 T HN 0.263 nan 8.240 nan 0.000 0.522 13 G N 0.414 109.216 108.800 0.005 0.000 2.653 13 G HA2 0.033 3.993 3.960 0.000 0.000 0.212 13 G HA3 0.033 3.993 3.960 0.000 0.000 0.212 13 G C 0.813 175.716 174.900 0.007 0.000 1.138 13 G CA 0.273 45.376 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 1.197 177.803 176.600 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 -0.849 119.730 120.570 0.014 0.000 4.833 15 I HA -0.343 3.827 4.170 0.000 0.000 0.040 15 I C 1.504 177.629 176.117 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 -1.833 116.873 118.700 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 1.044 39.536 38.487 0.008 0.000 1.078 17 N HN 0.142 nan 8.380 nan 0.000 0.513 18 A N 0.687 123.515 122.820 0.013 0.000 2.497 18 A HA 0.435 4.755 4.320 0.000 0.000 0.280 18 A C -0.856 176.739 177.584 0.018 0.000 1.065 18 A CA -0.474 51.572 52.037 0.016 0.000 0.781 18 A CB 1.426 20.438 19.000 0.020 0.000 1.289 18 A HN 0.084 nan 8.150 nan 0.000 0.415 19 S N 2.309 118.018 115.700 0.015 0.000 2.509 19 S HA 0.286 4.756 4.470 0.000 0.000 0.287 19 S C 1.669 176.282 174.600 0.022 0.000 1.248 19 S CA 0.872 59.082 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 1.878 47.004 45.100 0.042 0.000 0.769 21 G HN 0.699 nan 8.290 nan 0.000 0.610 22 D N 0.257 120.689 120.400 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 0.946 121.566 120.570 0.083 0.000 2.286 23 I HA -0.156 4.014 4.170 0.000 0.000 0.245 23 I C 2.491 178.654 176.117 0.077 0.000 1.104 23 I CA 0.641 61.983 61.300 0.070 0.000 1.397 23 I CB -0.368 37.659 38.000 0.045 0.000 1.072 23 I HN -0.032 nan 8.210 nan 0.000 0.417 24 L N -1.348 119.929 121.223 0.090 0.000 2.093 24 L HA -0.207 4.133 4.340 0.000 0.000 0.208 24 L C 2.488 179.425 176.870 0.111 0.000 1.085 24 L CA 1.302 56.193 54.840 0.085 0.000 0.755 24 L CB -0.687 41.421 42.059 0.082 0.000 0.904 24 L HN 0.203 nan 8.230 nan 0.000 0.435 25 F N 1.470 121.426 119.950 0.009 0.000 2.113 25 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 25 F C 2.142 177.948 175.800 0.010 0.000 1.103 25 F CA 1.701 59.707 58.000 0.010 0.000 1.248 25 F CB -0.125 38.880 39.000 0.008 0.000 0.999 25 F HN 0.072 nan 8.300 nan 0.000 0.475 26 D N 0.022 120.486 120.400 0.106 0.000 2.144 26 D HA -0.068 4.572 4.640 0.000 0.000 0.200 26 D C 2.441 178.704 176.300 -0.063 0.000 0.978 26 D CA 1.358 55.358 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 0.398 118.960 118.700 -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 57.094 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 1.641 122.156 120.570 -0.091 0.000 2.163 31 I HA -0.328 3.842 4.170 0.000 0.000 0.243 31 I C 1.800 177.883 176.117 -0.056 0.000 1.085 31 I CA 1.483 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 -0.133 118.584 118.700 0.028 0.000 2.120 32 N HA -0.199 4.541 4.740 0.000 0.000 0.188 32 N C 2.003 177.550 175.510 0.063 0.000 1.024 32 N CA 1.343 54.441 53.050 0.080 0.000 0.852 32 N CB -0.111 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 1.037 116.748 115.700 0.017 0.000 2.359 33 S HA -0.162 4.308 4.470 0.000 0.000 0.224 33 S C 1.284 175.920 174.600 0.060 0.000 1.035 33 S CA 1.449 59.679 58.200 0.050 0.000 1.018 33 S CB -0.245 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 0.413 120.790 120.400 -0.038 0.000 2.097 34 D HA -0.039 4.601 4.640 0.000 0.000 0.195 34 D C 1.618 177.917 176.300 -0.001 0.000 0.989 34 D CA 1.057 55.005 54.000 -0.087 0.000 0.827 34 D CB -0.550 40.093 40.800 -0.261 0.000 0.966 34 D HN 0.421 nan 8.370 nan 0.000 0.456 35 F N 1.220 121.220 119.950 0.083 0.000 2.216 35 F HA -0.046 4.481 4.527 0.000 0.000 0.300 35 F C 2.113 177.997 175.800 0.139 0.000 1.085 35 F CA 0.689 58.774 58.000 0.142 0.000 1.326 35 F CB -0.878 38.163 39.000 0.068 0.000 1.027 35 F HN 0.024 nan 8.300 nan 0.000 0.497 36 N N -0.305 118.518 118.700 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 2.097 179.761 177.584 0.133 0.000 1.186 37 A CA 1.029 53.232 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 -2.250 118.409 120.570 0.149 0.000 2.133 38 I HA -0.255 3.915 4.170 0.000 0.000 0.238 38 I C 2.416 178.581 176.117 0.079 0.000 1.074 38 I CA 1.530 62.899 61.300 0.115 0.000 1.342 38 I CB -0.590 37.571 38.000 0.269 0.000 1.053 38 I HN 0.356 nan 8.210 nan 0.000 0.404 39 Y N 1.229 121.573 120.300 0.073 0.000 2.207 39 Y HA -0.259 4.291 4.550 -0.000 0.000 0.287 39 Y C 2.228 178.079 175.900 -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 -1.040 117.646 118.700 -0.024 0.000 2.494 40 N HA 0.001 4.741 4.740 0.000 0.000 0.182 40 N C 1.638 177.099 175.510 -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 0.306 nan 8.380 nan 0.000 0.449 41 A N -0.533 122.161 122.820 -0.211 0.000 2.030 41 A HA 0.153 4.473 4.320 0.000 0.000 0.215 41 A C 0.618 177.873 177.584 -0.550 0.000 1.164 41 A CA 0.642 52.404 52.037 -0.458 0.000 0.697 41 A CB 0.015 18.561 19.000 -0.756 0.000 0.827 41 A HN 0.203 nan 8.150 nan 0.000 0.457 42 F N -0.890 119.044 119.950 -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 0.455 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 -0.151 119.699 120.400 -0.918 0.000 2.382 44 D HA 0.076 4.716 4.640 0.000 0.000 0.259 44 D C 1.321 177.474 176.300 -0.245 0.000 1.224 44 D CA 0.223 53.820 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 2.785 122.511 119.800 -0.123 0.000 2.311 45 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 45 Q C 1.647 177.636 176.000 -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 0.665 121.159 120.500 -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 0.892 56.998 56.100 0.010 0.000 0.995 46 R CB 0.007 30.320 30.300 0.023 0.000 0.870 46 R HN 0.114 nan 8.270 nan 0.000 0.463 47 K N -0.185 120.193 120.400 -0.036 0.000 2.432 47 K HA 0.050 4.370 4.320 0.000 0.000 0.196 47 K C 1.667 178.237 176.600 -0.051 0.000 1.038 47 K CA 0.446 56.708 56.287 -0.041 0.000 0.986 47 K CB 0.152 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 -0.074 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 0.827 178.406 177.584 -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 18.835 19.000 0.008 0.000 0.790 49 A HN 0.211 nan 8.150 nan 0.000 0.478 50 V N -0.700 119.202 119.914 -0.020 0.000 2.409 50 V HA 0.553 4.673 4.120 0.000 0.000 0.290 50 V C 0.747 176.821 176.094 -0.033 0.000 1.017 50 V CA -0.099 62.188 62.300 -0.021 0.000 0.841 50 V CB 0.476 32.288 31.823 -0.019 0.000 1.003 50 V HN 1.066 nan 8.190 nan 0.000 0.426 51 A N 5.198 128.001 122.820 -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 1.093 53.108 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 1.346 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 1.121 176.564 175.510 -0.112 0.000 1.062 52 N CA 2.122 55.128 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 -1.638 107.101 108.800 -0.102 0.000 2.160 53 G HA2 -0.347 3.613 3.960 0.000 0.000 0.251 53 G HA3 -0.347 3.613 3.960 0.000 0.000 0.251 53 G C 0.412 175.231 174.900 -0.135 0.000 1.008 53 G CA 1.359 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 -2.665 111.821 114.554 -0.114 0.000 2.919 54 T HA 0.999 5.349 4.350 0.000 0.000 0.282 54 T C 0.842 175.495 174.700 -0.077 0.000 1.020 54 T CA 0.269 62.300 62.100 -0.116 0.000 0.994 54 T CB 2.443 71.242 68.868 -0.115 0.000 1.180 54 T HN 2.277 nan 8.240 nan 0.000 0.566 55 G N -0.648 108.110 108.800 -0.070 0.000 2.566 55 G HA2 0.356 4.316 3.960 0.000 0.000 0.599 55 G HA3 0.356 4.316 3.960 0.000 0.000 0.599 55 G C 0.682 175.557 174.900 -0.041 0.000 1.292 55 G CA -0.158 44.913 45.100 -0.048 0.000 0.922 55 G HN 1.474 nan 8.290 nan 0.000 0.514 56 A N -1.072 121.731 122.820 -0.029 0.000 2.015 56 A HA 0.232 4.552 4.320 0.000 0.000 0.219 56 A C 1.685 179.259 177.584 -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 1.023 nan 8.150 nan 0.000 0.448 57 D N -1.213 119.177 120.400 -0.016 0.000 2.501 57 D HA 0.324 4.964 4.640 0.000 0.000 0.226 57 D C 0.829 177.121 176.300 -0.014 0.000 1.198 57 D CA 0.473 54.468 54.000 -0.008 0.000 0.830 57 D CB -0.169 40.629 40.800 -0.002 0.000 1.014 57 D HN 0.304 nan 8.370 nan 0.000 0.496 58 G N -0.195 108.588 108.800 -0.027 0.000 2.653 58 G HA2 0.167 4.127 3.960 0.000 0.000 0.265 58 G HA3 0.167 4.127 3.960 0.000 0.000 0.265 58 G C 0.019 174.908 174.900 -0.019 0.000 1.237 58 G CA -0.521 44.553 45.100 -0.042 0.000 0.946 58 G HN 0.224 nan 8.290 nan 0.000 0.522 59 Q N -0.898 118.889 119.800 -0.023 0.000 2.386 59 Q HA 0.330 4.670 4.340 0.000 0.000 0.282 59 Q C 0.235 176.357 176.000 0.204 0.000 1.050 59 Q CA 0.620 56.463 55.803 0.066 0.000 0.918 59 Q CB 0.889 29.674 28.738 0.079 0.000 1.266 59 Q HN 0.540 nan 8.270 nan 0.000 0.423 60 I N -2.098 118.600 120.570 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 1.567 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 3.780 124.264 120.570 -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 0.019 61.227 61.300 -0.154 0.000 1.333 61 I CB -0.501 37.315 38.000 -0.307 0.000 1.415 61 I HN 0.554 nan 8.210 nan 0.000 0.502 62 H N 4.802 123.865 119.070 -0.012 0.000 2.668 62 H HA 0.301 4.857 4.556 0.000 0.000 0.303 62 H C 1.160 176.457 175.328 -0.053 0.000 1.074 62 H CA -0.139 55.929 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 2.676 125.497 122.820 0.001 0.000 2.019 63 A HA -0.168 4.152 4.320 0.000 0.000 0.219 63 A C 2.135 179.711 177.584 -0.014 0.000 1.164 63 A CA 1.722 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 -3.470 111.138 114.554 0.090 0.000 3.148 64 T HA 0.423 4.773 4.350 0.000 0.000 0.253 64 T C 1.130 175.928 174.700 0.162 0.000 1.134 64 T CA 0.962 63.137 62.100 0.124 0.000 1.051 64 T CB -0.617 68.349 68.868 0.164 0.000 0.959 64 T HN 1.895 nan 8.240 nan 0.000 0.525 65 G N 0.387 109.296 108.800 0.181 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 -0.962 119.317 120.300 -0.035 0.000 2.544 66 Y HA 0.643 5.193 4.550 -0.000 0.000 0.342 66 Y C -0.972 174.794 175.900 -0.223 0.000 1.062 66 Y CA -1.112 56.920 58.100 -0.114 0.000 1.023 66 Y CB 1.815 40.125 38.460 -0.250 0.000 1.308 66 Y HN 0.674 nan 8.280 nan 0.000 0.457 67 Y N 4.104 124.113 120.300 -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 -1.052 56.874 58.100 -0.289 0.000 1.164 67 Y CB 1.181 39.499 38.460 -0.237 0.000 1.155 67 Y HN 0.403 nan 8.280 nan 0.000 0.478 68 Q N 2.673 122.438 119.800 -0.059 0.000 2.364 68 Q HA 0.153 4.493 4.340 0.000 0.000 0.267 68 Q C -0.609 175.248 176.000 -0.238 0.000 0.999 68 Q CA -0.237 55.475 55.803 -0.153 0.000 0.886 68 Q CB 0.892 29.383 28.738 -0.410 0.000 1.243 68 Q HN 0.469 nan 8.270 nan 0.000 0.415 69 K N 3.002 123.274 120.400 -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 -0.523 118.612 119.070 0.108 0.000 2.651 70 H HA 0.401 4.957 4.556 0.000 0.000 0.353 70 H C 0.152 175.447 175.328 -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 0.077 115.796 115.700 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 64.122 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 -1.334 36.730 38.000 0.106 0.000 1.039 72 I HN 0.994 nan 8.210 nan 0.000 0.409 73 T N -1.933 112.651 114.554 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 0.071 120.231 120.200 -0.066 0.000 2.208 74 E HA -0.034 4.316 4.350 0.000 0.000 0.193 74 E C 1.173 177.657 176.600 -0.194 0.000 0.988 74 E CA 0.719 57.017 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 0.130 120.427 120.300 -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 -0.207 38.252 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 1.256 178.858 177.584 0.030 0.000 1.158 76 A CA 1.399 53.465 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 -1.789 112.778 114.554 0.022 0.000 2.855 77 T HA 0.565 4.915 4.350 0.000 0.000 0.281 77 T C -3.021 171.690 174.700 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 70.260 68.868 -0.016 0.000 0.983 77 T HN -0.076 nan 8.240 nan 0.000 0.455 78 P HA 0.058 nan 4.420 nan 0.000 0.263 78 P C -0.417 176.894 177.300 0.018 0.000 1.162 78 P CA -0.158 62.949 63.100 0.011 0.000 0.758 78 P CB 0.261 31.965 31.700 0.006 0.000 0.773 79 V N 4.813 124.746 119.914 0.031 0.000 2.686 79 V HA 0.122 4.242 4.120 0.000 0.000 0.295 79 V C 0.919 177.044 176.094 0.053 0.000 1.057 79 V CA -0.339 61.995 62.300 0.057 0.000 1.012 79 V CB 0.883 32.752 31.823 0.076 0.000 1.006 79 V HN 0.437 nan 8.190 nan 0.000 0.477 80 K N 2.317 122.750 120.400 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 -1.498 118.480 119.914 0.107 0.000 2.811 81 V HA 0.453 4.573 4.120 0.000 0.000 0.302 81 V C 1.157 177.301 176.094 0.084 0.000 1.063 81 V CA 0.426 62.817 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 2.249 111.098 108.800 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 -1.500 113.029 114.554 -0.041 0.000 2.882 83 T HA 0.720 5.070 4.350 0.000 0.000 0.287 83 T C 0.131 174.642 174.700 -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 70.910 68.868 -0.079 0.000 1.001 83 T HN 0.452 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 54.908 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 0.758 nan 8.270 nan 0.000 0.450 85 H N 0.821 119.883 119.070 -0.012 0.000 2.679 85 H HA 0.163 4.719 4.556 0.000 0.000 0.360 85 H C -1.172 174.299 175.328 0.238 0.000 1.105 85 H CA -0.785 55.339 56.048 0.126 0.000 1.196 85 H CB 2.595 32.421 29.762 0.108 0.000 1.636 85 H HN 0.436 nan 8.280 nan 0.000 0.531 86 D N 3.641 124.199 120.400 0.262 0.000 2.427 86 D HA 0.142 4.782 4.640 0.000 0.000 0.226 86 D C -0.009 176.397 176.300 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 0.313 nan 8.370 nan 0.000 0.515 87 I N 2.572 123.247 120.570 0.176 0.000 2.575 87 I HA 0.144 4.314 4.170 0.000 0.000 0.285 87 I C 0.455 176.614 176.117 0.070 0.000 1.085 87 I CA -0.084 61.300 61.300 0.141 0.000 1.403 87 I CB 1.071 39.122 38.000 0.085 0.000 1.409 87 I HN 0.378 nan 8.210 nan 0.000 0.557 88 D N 3.992 124.439 120.400 0.078 0.000 2.469 88 D HA 0.223 4.863 4.640 0.000 0.000 0.251 88 D C 0.329 176.645 176.300 0.028 0.000 1.173 88 D CA -0.397 53.629 54.000 0.043 0.000 0.882 88 D CB 1.033 41.871 40.800 0.064 0.000 1.129 88 D HN 0.606 nan 8.370 nan 0.000 0.549 89 T N -0.049 114.499 114.554 -0.011 0.000 3.248 89 T HA 0.115 4.465 4.350 0.000 0.000 0.271 89 T C 1.496 176.183 174.700 -0.022 0.000 1.005 89 T CA 0.279 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 2.205 117.898 115.700 -0.013 0.000 2.359 90 S HA -0.208 4.262 4.470 0.000 0.000 0.224 90 S C 2.119 176.715 174.600 -0.007 0.000 1.035 90 S CA 1.888 60.080 58.200 -0.013 0.000 1.018 90 S CB -1.439 61.759 63.200 -0.003 0.000 0.876 90 S HN 0.744 nan 8.310 nan 0.000 0.448 91 T N -1.740 112.815 114.554 0.003 0.000 3.057 91 T HA 0.480 4.830 4.350 0.000 0.000 0.254 91 T C 0.359 175.059 174.700 -0.000 0.000 1.094 91 T CA 0.278 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 -0.190 119.723 119.914 -0.002 0.000 3.088 92 V HA 0.606 4.726 4.120 0.000 0.000 0.272 92 V C -0.227 175.856 176.094 -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 2.921 111.703 108.800 -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 -0.205 174.667 174.900 -0.048 0.000 1.282 93 G CA 0.437 45.508 45.100 -0.050 0.000 0.857 93 G HN 1.793 nan 8.290 nan 0.000 0.571 94 V N -0.566 119.304 119.914 -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 1.825 33.608 31.823 -0.067 0.000 1.001 94 V HN 0.817 nan 8.190 nan 0.000 0.431 95 K N 2.837 123.151 120.400 -0.143 0.000 2.221 95 K HA 0.809 5.129 4.320 0.000 0.000 0.258 95 K C -1.606 174.853 176.600 -0.236 0.000 0.944 95 K CA -0.630 55.550 56.287 -0.178 0.000 0.823 95 K CB 2.116 34.549 32.500 -0.112 0.000 1.113 95 K HN 0.736 nan 8.250 nan 0.000 0.431 96 V N 5.591 125.331 119.914 -0.289 0.000 2.604 96 V HA 0.485 4.605 4.120 0.000 0.000 0.305 96 V C -0.426 175.567 176.094 -0.168 0.000 1.043 96 V CA -0.859 61.268 62.300 -0.289 0.000 0.888 96 V CB 1.684 33.286 31.823 -0.367 0.000 0.995 96 V HN 0.702 nan 8.190 nan 0.000 0.429 97 I N 4.831 125.345 120.570 -0.093 0.000 2.433 97 I HA 0.537 4.707 4.170 0.000 0.000 0.292 97 I C -0.716 175.352 176.117 -0.082 0.000 1.001 97 I CA -0.521 60.724 61.300 -0.091 0.000 1.119 97 I CB 2.010 39.979 38.000 -0.053 0.000 1.289 97 I HN 0.397 nan 8.210 nan 0.000 0.438 98 I N 5.194 125.676 120.570 -0.146 0.000 2.354 98 I HA 0.198 4.368 4.170 0.000 0.000 0.292 98 I C 0.527 176.598 176.117 -0.077 0.000 0.989 98 I CA -0.639 60.565 61.300 -0.161 0.000 1.188 98 I CB 1.409 39.161 38.000 -0.415 0.000 1.342 98 I HN 0.687 nan 8.210 nan 0.000 0.457 99 E N 6.844 127.055 120.200 0.018 0.000 2.438 99 E HA 0.019 4.369 4.350 0.000 0.000 0.261 99 E C 0.136 176.853 176.600 0.195 0.000 1.103 99 E CA -0.664 55.785 56.400 0.081 0.000 0.959 99 E CB 0.832 30.580 29.700 0.080 0.000 0.958 99 E HN 0.511 nan 8.360 nan 0.000 0.447 100 R N 0.955 121.567 120.500 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 0.794 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 2.352 111.359 108.800 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 55.257 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 0.323 nan 8.360 nan 0.000 0.440 103 L N 1.987 123.102 121.223 -0.179 0.000 2.822 103 L HA -0.087 4.253 4.340 0.000 0.000 0.288 103 L C 1.078 177.870 176.870 -0.130 0.000 1.182 103 L CA 2.436 57.180 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 2.388 111.104 108.800 -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 0.337 120.670 120.400 -0.112 0.000 2.449 105 D HA 0.434 5.074 4.640 0.000 0.000 0.236 105 D C 0.442 176.806 176.300 0.107 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 1.785 121.215 119.300 0.218 0.000 2.994 106 C HA 0.700 5.160 4.460 0.000 0.000 0.305 106 C C -1.339 173.799 174.990 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 4.329 124.383 119.914 0.233 0.000 2.733 107 V HA 0.545 4.665 4.120 0.000 0.000 0.306 107 V C -0.799 175.332 176.094 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 3.699 123.871 120.200 -0.048 0.000 2.238 108 E HA 0.708 5.058 4.350 0.000 0.000 0.267 108 E C -1.749 174.876 176.600 0.041 0.000 0.887 108 E CA -0.530 55.938 56.400 0.112 0.000 0.769 108 E CB 2.620 32.442 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 40.154 39.000 0.092 0.000 1.189 109 F HN 0.215 nan 8.300 nan 0.000 0.465 110 I N 1.683 122.356 120.570 0.171 0.000 2.934 110 I HA 0.330 4.500 4.170 0.000 0.000 0.306 110 I C -0.973 175.126 176.117 -0.031 0.000 1.110 110 I CA -0.850 60.373 61.300 -0.127 0.000 1.019 110 I CB 2.236 39.854 38.000 -0.637 0.000 1.227 110 I HN 0.608 nan 8.210 nan 0.000 0.434 111 N N 1.139 119.801 118.700 -0.065 0.000 2.752 111 N HA 0.222 4.962 4.740 0.000 0.000 0.260 111 N C 0.355 175.877 175.510 0.019 0.000 1.562 111 N CA -0.045 52.984 53.050 -0.035 0.000 0.788 111 N CB 0.636 39.079 38.487 -0.073 0.000 1.192 111 N HN 0.352 nan 8.380 nan 0.000 0.503 112 S N 0.736 116.463 115.700 0.045 0.000 2.383 112 S HA -0.183 4.287 4.470 0.000 0.000 0.229 112 S C 1.434 176.182 174.600 0.246 0.000 1.030 112 S CA 1.665 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 0.730 119.479 118.700 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 0.725 53.806 53.050 0.051 0.000 0.858 113 N CB -0.631 37.870 38.487 0.024 0.000 0.970 113 N HN 0.329 nan 8.380 nan 0.000 0.471 114 G N 0.107 108.561 108.800 -0.577 0.000 2.203 114 G HA2 -0.364 3.596 3.960 0.000 0.000 0.263 114 G HA3 -0.364 3.596 3.960 0.000 0.000 0.263 114 G C 0.983 175.563 174.900 -0.533 0.000 1.012 114 G CA 0.901 45.264 45.100 -1.229 0.000 0.749 114 G HN 0.702 nan 8.290 nan 0.000 0.512 115 S N -1.014 114.518 115.700 -0.280 0.000 2.453 115 S HA 0.189 4.659 4.470 0.000 0.000 0.231 115 S C 1.300 175.816 174.600 -0.139 0.000 1.005 115 S CA 0.473 58.579 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 3.465 123.939 120.570 -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 0.085 61.312 61.300 -0.122 0.000 1.424 116 I CB 0.132 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 4.123 119.775 115.700 -0.080 0.000 2.752 117 S HA 0.331 4.801 4.470 0.000 0.000 0.284 117 S C 0.538 175.105 174.600 -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 -0.757 119.131 119.914 -0.042 0.000 2.515 118 V HA -0.001 4.119 4.120 0.000 0.000 0.250 118 V C 2.358 178.428 176.094 -0.041 0.000 1.058 118 V CA 2.198 64.473 62.300 -0.041 0.000 1.064 118 V CB -2.091 29.714 31.823 -0.030 0.000 0.675 118 V HN 1.154 nan 8.190 nan 0.000 0.461 119 T N -1.995 112.537 114.554 -0.037 0.000 3.014 119 T HA 0.055 4.405 4.350 0.000 0.000 0.263 119 T C 0.954 175.631 174.700 -0.039 0.000 1.078 119 T CA 1.048 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 2.950 121.623 118.700 -0.046 0.000 2.813 120 N HA 0.276 5.016 4.740 0.000 0.000 0.282 120 N C -2.956 172.513 175.510 -0.068 0.000 1.748 120 N CA -1.337 51.683 53.050 -0.050 0.000 0.860 120 N CB 1.887 40.348 38.487 -0.044 0.000 1.204 120 N HN 0.427 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 0.667 121.790 121.223 -0.168 0.000 2.295 122 L HA 0.304 4.644 4.340 0.000 0.000 0.281 122 L C -0.600 176.108 176.870 -0.271 0.000 1.018 122 L CA -0.246 54.455 54.840 -0.232 0.000 0.841 122 L CB 0.704 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 6.092 120.494 114.554 -0.254 0.000 2.767 123 T HA 0.526 4.876 4.350 0.000 0.000 0.288 123 T C -0.051 174.466 174.700 -0.304 0.000 0.963 123 T CA -0.125 61.827 62.100 -0.246 0.000 1.019 123 T CB 1.076 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 3.070 123.438 120.570 -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 2.013 39.723 38.000 -0.484 0.000 1.289 124 I HN 0.453 nan 8.210 nan 0.000 0.441 125 Q N 5.576 125.238 119.800 -0.230 0.000 2.357 125 Q HA 0.659 4.999 4.340 0.000 0.000 0.266 125 Q C -1.143 174.719 176.000 -0.230 0.000 1.021 125 Q CA -0.719 54.971 55.803 -0.189 0.000 0.784 125 Q CB 1.794 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 5.714 128.359 122.820 -0.292 0.000 2.260 126 A HA 0.319 4.639 4.320 0.000 0.000 0.312 126 A C 0.025 177.491 177.584 -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 18.655 19.000 -0.962 0.000 1.158 126 A HN 0.797 nan 8.150 nan 0.000 0.542 127 I N 3.133 123.656 120.570 -0.079 0.000 3.252 127 I HA -0.167 4.003 4.170 0.000 0.000 0.331 127 I C 0.846 177.063 176.117 0.168 0.000 1.237 127 I CA 1.582 62.921 61.300 0.065 0.000 1.436 127 I CB -1.500 36.561 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 0.084 176.446 176.300 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 -0.679 115.122 115.700 0.169 0.000 2.611 129 S HA 0.730 5.200 4.470 0.000 0.000 0.268 129 S C -1.344 173.375 174.600 0.199 0.000 1.156 129 S CA -0.967 57.310 58.200 0.128 0.000 0.817 129 S CB 1.450 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 1.329 121.972 120.570 0.122 0.000 2.406 130 I HA 0.438 4.608 4.170 0.000 0.000 0.290 130 I C 0.078 176.285 176.117 0.150 0.000 0.999 130 I CA -0.733 60.663 61.300 0.160 0.000 1.124 130 I CB 1.885 39.914 38.000 0.049 0.000 1.289 130 I HN 0.725 nan 8.210 nan 0.000 0.441 131 K N 4.558 125.068 120.400 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 0.915 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 0.435 120.400 119.914 0.086 0.000 2.588 133 V HA 0.639 4.759 4.120 0.000 0.000 0.304 133 V C 0.179 176.282 176.094 0.015 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 3.867 119.567 115.700 -0.001 0.000 2.409 134 S HA 0.663 5.133 4.470 0.000 0.000 0.308 134 S C 0.731 175.317 174.600 -0.023 0.000 1.080 134 S CA 0.445 58.641 58.200 -0.006 0.000 1.081 134 S CB 0.549 63.747 63.200 -0.005 0.000 1.009 134 S HN 1.564 nan 8.310 nan 0.000 0.502 135 G N 4.986 113.772 108.800 -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 0.465 119.112 118.700 -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 1.447 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 1.631 122.708 121.223 -0.243 0.000 2.265 137 L HA 0.320 4.660 4.340 0.000 0.000 0.288 137 L C -0.967 175.730 176.870 -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 6.450 126.227 119.914 -0.229 0.000 2.328 138 V HA 0.386 4.506 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 -0.686 61.502 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 4.594 124.391 119.914 -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 0.594 175.264 174.700 -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 4.588 120.263 115.700 -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 0.372 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 -0.713 176.596 177.300 0.016 0.000 1.215 142 P CA 0.126 63.167 63.100 -0.098 0.000 0.780 142 P CB -0.028 31.600 31.700 -0.121 0.000 0.898 143 Y N -1.718 118.582 120.300 -0.000 0.000 3.168 143 Y HA -0.223 4.327 4.550 0.000 0.000 0.207 143 Y C 0.875 176.694 175.900 -0.136 0.000 1.280 143 Y CA 1.018 59.099 58.100 -0.032 0.000 1.235 143 Y CB -2.725 35.792 38.460 0.096 0.000 1.370 143 Y HN 0.381 nan 8.280 nan 0.000 0.537 144 S N -0.909 114.783 115.700 -0.012 0.000 2.722 144 S HA 0.846 5.316 4.470 0.000 0.000 0.292 144 S C -0.378 174.186 174.600 -0.060 0.000 1.135 144 S CA -1.037 57.139 58.200 -0.039 0.000 1.003 144 S CB 2.921 66.108 63.200 -0.022 0.000 1.067 144 S HN 0.297 nan 8.310 nan 0.000 0.546 145 K N 0.911 121.287 120.400 -0.039 0.000 2.535 145 K HA 0.586 4.906 4.320 0.000 0.000 0.253 145 K C -1.910 174.735 176.600 0.075 0.000 0.953 145 K CA -0.559 55.724 56.287 -0.006 0.000 0.863 145 K CB 1.131 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 -0.544 175.744 176.094 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 -0.657 174.229 174.700 0.311 0.000 0.990 147 T CA -0.315 61.954 62.100 0.282 0.000 0.960 147 T CB 1.259 70.248 68.868 0.201 0.000 0.948 147 T HN 0.294 nan 8.240 nan 0.000 0.438 148 L N 3.297 124.729 121.223 0.347 0.000 2.322 148 L HA 0.753 5.093 4.340 0.000 0.000 0.281 148 L C -0.074 177.103 176.870 0.512 0.000 1.014 148 L CA -0.612 54.470 54.840 0.403 0.000 0.815 148 L CB 1.687 43.919 42.059 0.288 0.000 1.247 148 L HN 0.457 nan 8.230 nan 0.000 0.421 149 R N 2.367 123.174 120.500 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 7.204 126.268 119.300 -0.393 0.000 2.464 150 C HA 0.384 4.844 4.460 0.000 0.000 0.370 150 C C 1.498 176.278 174.990 -0.349 0.000 1.267 150 C CA -0.645 57.882 59.018 -0.818 0.000 1.781 150 C CB -1.420 25.579 27.740 -1.235 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 37.768 38.000 -0.040 0.000 1.014 151 I HN 0.553 nan 8.210 nan 0.000 0.400 152 S N 0.166 115.769 115.700 -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 3.843 119.478 115.700 -0.109 0.000 3.730 153 S HA 0.367 4.837 4.470 0.000 0.000 0.218 153 S C 0.758 175.327 174.600 -0.052 0.000 1.053 153 S CA 0.949 59.093 58.200 -0.093 0.000 0.878 153 S CB -0.594 62.537 63.200 -0.114 0.000 1.064 153 S HN 0.681 nan 8.310 nan 0.000 0.583 154 D N 2.144 122.516 120.400 -0.047 0.000 4.541 154 D HA -0.240 4.400 4.640 0.000 0.000 0.226 154 D C 0.649 176.936 176.300 -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 -1.866 116.824 118.700 -0.015 0.000 2.356 155 N HA 0.268 5.008 4.740 0.000 0.000 0.110 155 N C 0.385 175.894 175.510 -0.001 0.000 1.739 155 N CA 0.528 53.574 53.050 -0.007 0.000 1.227 155 N CB 0.034 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 59.214 58.200 0.010 0.000 0.954 156 S CB -1.097 62.108 63.200 0.010 0.000 0.767 156 S HN 0.607 nan 8.310 nan 0.000 0.539 157 T N -0.755 113.802 114.554 0.006 0.000 2.934 157 T HA 0.459 4.809 4.350 0.000 0.000 0.328 157 T C -0.669 174.029 174.700 -0.003 0.000 1.068 157 T CA -0.612 61.493 62.100 0.009 0.000 1.018 157 T CB 1.417 70.286 68.868 0.002 0.000 1.009 157 T HN -0.121 nan 8.240 nan 0.000 0.471 158 S N 4.254 119.969 115.700 0.024 0.000 2.505 158 S HA 0.577 5.047 4.470 0.000 0.000 0.280 158 S C -0.397 174.238 174.600 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 -0.707 175.369 176.094 -0.031 0.000 1.035 159 V CA -0.666 61.672 62.300 0.062 0.000 0.896 159 V CB 1.237 33.086 31.823 0.042 0.000 0.986 159 V HN 0.836 nan 8.190 nan 0.000 0.447 160 W N 2.191 123.523 121.300 0.054 0.000 2.799 160 W HA 0.649 5.309 4.660 -0.000 0.000 0.349 160 W C 0.005 176.587 176.519 0.104 0.000 1.100 160 W CA -0.483 56.907 57.345 0.075 0.000 1.174 160 W CB 1.204 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 0.356 119.282 118.700 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 -1.631 118.737 120.300 0.113 0.000 2.638 162 Y HA 0.753 5.303 4.550 -0.000 0.000 0.339 162 Y C -0.878 175.064 175.900 0.071 0.000 1.084 162 Y CA -1.206 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 1.617 117.351 115.700 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 57.635 58.200 -0.036 0.000 0.950 163 S CB 1.962 65.166 63.200 0.006 0.000 1.056 163 S HN 1.058 nan 8.310 nan 0.000 0.481 164 I N 1.187 121.798 120.570 0.069 0.000 2.499 164 I HA 0.654 4.824 4.170 0.000 0.000 0.288 164 I C -1.091 175.050 176.117 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 39.694 38.000 0.144 0.000 1.238 164 I HN 0.958 nan 8.210 nan 0.000 0.426 165 E N 3.884 124.100 120.200 0.026 0.000 2.416 165 E HA 0.558 4.908 4.350 0.000 0.000 0.273 165 E C -1.086 175.499 176.600 -0.026 0.000 0.935 165 E CA -1.130 55.270 56.400 0.000 0.000 0.784 165 E CB 1.644 31.342 29.700 -0.004 0.000 1.301 165 E HN 0.479 nan 8.360 nan 0.000 0.454 166 S N 1.202 116.881 115.700 -0.035 0.000 2.545 166 S HA 0.127 4.597 4.470 0.000 0.000 0.275 166 S C 0.925 175.425 174.600 -0.168 0.000 1.299 166 S CA -0.257 57.904 58.200 -0.065 0.000 1.048 166 S CB 0.580 63.770 63.200 -0.018 0.000 0.938 166 S HN 0.500 nan 8.310 nan 0.000 0.496 167 M N 1.558 120.942 119.600 -0.359 0.000 2.200 167 M HA 0.061 4.541 4.480 0.000 0.000 0.265 167 M C -0.589 175.270 176.300 -0.736 0.000 1.066 167 M CA 1.460 56.350 55.300 -0.685 0.000 1.127 167 M CB -0.027 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 -0.474 119.460 119.950 -0.026 0.000 2.594 168 F HA 0.759 5.286 4.527 0.000 0.000 0.335 168 F C 0.578 176.358 175.800 -0.034 0.000 1.058 168 F CA -1.332 56.637 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 0.452 109.361 108.800 0.182 0.000 2.334 169 G HA2 0.096 4.056 3.960 0.000 0.000 0.566 169 G HA3 0.096 4.056 3.960 0.000 0.000 0.566 169 G C -1.974 172.966 174.900 0.067 0.000 1.413 169 G CA -1.225 43.929 45.100 0.091 0.000 0.993 169 G HN 0.574 nan 8.290 nan 0.000 0.642 170 Q N 0.156 119.985 119.800 0.049 0.000 2.421 170 Q HA 0.381 4.721 4.340 0.000 0.000 0.242 170 Q C 0.621 176.636 176.000 0.025 0.000 1.024 170 Q CA -0.157 55.677 55.803 0.050 0.000 0.891 170 Q CB 0.916 29.696 28.738 0.070 0.000 1.222 170 Q HN 0.540 nan 8.270 nan 0.000 0.483 171 K N 0.744 121.158 120.400 0.024 0.000 2.355 171 K HA 0.013 4.333 4.320 0.000 0.000 0.198 171 K C 0.372 176.970 176.600 -0.003 0.000 1.039 171 K CA -0.126 56.164 56.287 0.004 0.000 1.075 171 K CB 0.608 33.115 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 1.172 30.915 29.700 0.071 0.000 0.950 172 E HN -0.101 nan 8.360 nan 0.000 0.444 173 S N 2.560 118.266 115.700 0.010 0.000 2.456 173 S HA 0.320 4.790 4.470 0.000 0.000 0.316 173 S C -1.543 173.098 174.600 0.069 0.000 1.089 173 S CA -1.447 56.754 58.200 0.002 0.000 1.101 173 S CB 1.098 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 0.272 nan 4.420 nan 0.000 0.237 174 P C -0.161 177.297 177.300 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 -0.437 122.514 122.820 0.218 0.000 2.573 175 A HA 0.547 4.867 4.320 0.000 0.000 0.299 175 A C -1.491 176.244 177.584 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 20.253 19.000 0.270 0.000 1.280 175 A HN 0.001 nan 8.150 nan 0.000 0.401 176 E N 1.437 121.808 120.200 0.285 0.000 2.406 176 E HA 0.548 4.898 4.350 0.000 0.000 0.297 176 E C -0.307 176.374 176.600 0.134 0.000 0.917 176 E CA 0.199 56.732 56.400 0.221 0.000 0.795 176 E CB 1.661 31.433 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 -0.457 44.440 45.100 -0.339 0.000 0.857 177 G HN 0.326 nan 8.290 nan 0.000 0.499 178 T N 0.800 114.965 114.554 -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 1.742 123.037 121.300 -0.009 0.000 2.844 179 W HA 0.402 5.062 4.660 -0.000 0.000 0.340 179 W C -0.086 176.423 176.519 -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 0.334 5.074 4.740 0.000 0.000 0.283 180 N C -0.481 175.087 175.510 0.096 0.000 1.119 180 N CA -0.396 52.714 53.050 0.101 0.000 0.983 180 N CB 1.308 39.828 38.487 0.056 0.000 1.139 180 N HN 0.156 nan 8.380 nan 0.000 0.465 181 I N 2.376 122.981 120.570 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 0.245 38.254 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 0.555 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 -1.203 113.352 114.554 0.003 0.000 2.897 183 T HA -0.165 4.185 4.350 0.000 0.000 0.271 183 T C 1.837 176.535 174.700 -0.004 0.000 1.084 183 T CA 1.327 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 1.949 176.542 174.600 -0.013 0.000 0.988 184 S CA 0.462 58.656 58.200 -0.010 0.000 0.944 184 S CB -1.074 62.118 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 3.221 123.091 119.914 -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 5.703 126.006 120.400 -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 -2.417 173.476 176.117 -0.373 0.000 1.019 189 I CA -2.088 58.864 61.300 -0.580 0.000 1.130 189 I CB 2.059 39.490 38.000 -0.949 0.000 1.262 189 I HN -0.077 nan 8.210 nan 0.000 0.454 190 P HA 0.175 nan 4.420 nan 0.000 0.271 190 P C 0.391 177.650 177.300 -0.069 0.000 1.226 190 P CA 0.067 63.078 63.100 -0.148 0.000 0.765 190 P CB 0.922 32.499 31.700 -0.205 0.000 0.835 191 L N 3.489 124.680 121.223 -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 55.747 54.840 0.027 0.000 0.783 191 L CB -0.256 41.707 42.059 -0.161 0.000 0.955 191 L HN 0.389 nan 8.230 nan 0.000 0.460 192 F N -4.353 115.788 119.950 0.318 0.000 2.770 192 F HA 0.375 4.902 4.527 -0.000 0.000 0.313 192 F C -0.264 175.568 175.800 0.054 0.000 1.154 192 F CA -1.331 56.856 58.000 0.312 0.000 0.923 192 F CB 0.388 39.583 39.000 0.324 0.000 1.301 192 F HN -0.189 nan 8.300 nan 0.000 0.449 193 H N 2.450 121.433 119.070 -0.145 0.000 2.897 193 H HA 0.177 4.733 4.556 0.000 0.000 0.347 193 H C 1.345 176.601 175.328 -0.121 0.000 1.068 193 H CA 0.958 56.614 56.048 -0.652 0.000 1.426 193 H CB 1.358 30.771 29.762 -0.582 0.000 1.410 193 H HN 0.907 nan 8.280 nan 0.000 0.597 194 R N 1.568 121.733 120.500 -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 2.042 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 -2.907 111.769 114.554 0.203 0.000 3.107 195 T HA 0.171 4.521 4.350 0.000 0.000 0.249 195 T C 1.235 175.912 174.700 -0.037 0.000 1.096 195 T CA 0.115 62.285 62.100 0.118 0.000 1.012 195 T CB 0.282 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 -1.097 119.103 120.300 -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 0.396 119.172 118.700 0.126 0.000 2.409 198 N HA 0.111 4.851 4.740 0.000 0.000 0.174 198 N C -0.275 175.299 175.510 0.106 0.000 1.037 198 N CA 0.505 53.615 53.050 0.100 0.000 0.898 198 N CB 0.639 39.159 38.487 0.055 0.000 1.010 198 N HN 0.430 nan 8.380 nan 0.000 0.445 199 M N 0.456 120.109 119.600 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 3.451 126.287 122.820 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 1.001 121.391 120.400 -0.018 0.000 2.397 201 K HA 0.783 5.103 4.320 0.000 0.000 0.253 201 K C -1.337 175.272 176.600 0.014 0.000 0.932 201 K CA -0.380 55.907 56.287 -0.000 0.000 0.795 201 K CB 0.940 33.445 32.500 0.009 0.000 1.159 201 K HN 0.814 nan 8.250 nan 0.000 0.424 202 L N 1.709 122.944 121.223 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 1.633 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 1.878 123.123 121.223 0.036 0.000 2.341 203 L HA 0.757 5.097 4.340 0.000 0.000 0.278 203 L C -0.944 175.951 176.870 0.042 0.000 1.005 203 L CA -0.899 53.949 54.840 0.013 0.000 0.818 203 L CB 2.287 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 1.587 121.516 119.914 0.027 0.000 2.531 204 V HA 0.528 4.648 4.120 0.000 0.000 0.301 204 V C -0.402 175.707 176.094 0.024 0.000 1.034 204 V CA -0.366 61.958 62.300 0.039 0.000 0.865 204 V CB 2.194 34.038 31.823 0.035 0.000 0.995 204 V HN 0.771 nan 8.190 nan 0.000 0.424 205 T N 3.650 118.226 114.554 0.037 0.000 2.890 205 T HA 0.385 4.735 4.350 0.000 0.000 0.295 205 T C -0.592 174.128 174.700 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 0.682 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 28.322 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 1.043 64.246 63.200 0.004 0.000 0.921 208 S HN 0.903 nan 8.310 nan 0.000 0.527 209 V N -1.022 118.894 119.914 0.004 0.000 2.636 209 V HA -0.183 3.937 4.120 0.000 0.000 0.258 209 V C 1.506 177.600 176.094 0.000 0.000 1.092 209 V CA 2.034 64.335 62.300 0.001 0.000 1.110 209 V CB -1.274 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 -0.322 120.079 120.400 0.001 0.000 2.398 210 D HA 0.192 4.832 4.640 0.000 0.000 0.210 210 D C 1.604 177.905 176.300 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 0.847 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 1.171 176.072 174.900 0.002 0.000 1.000 211 G CA 0.822 45.923 45.100 0.002 0.000 0.718 211 G HN 0.599 nan 8.290 nan 0.000 0.519 212 R N -0.575 119.926 120.500 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 0.147 30.448 30.300 0.002 0.000 0.895 212 R HN 0.306 nan 8.270 nan 0.000 0.450 213 K N 1.140 121.542 120.400 0.003 0.000 2.292 213 K HA 0.508 4.828 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 55.688 56.287 0.003 0.000 0.811 213 K CB 2.251 34.752 32.500 0.002 0.000 1.120 213 K HN 0.100 nan 8.250 nan 0.000 0.428 214 I N 1.567 122.140 120.570 0.004 0.000 2.787 214 I HA 0.327 4.497 4.170 0.000 0.000 0.294 214 I C -2.091 174.028 176.117 0.004 0.000 1.365 214 I CA -0.512 60.791 61.300 0.005 0.000 1.029 214 I CB 1.791 39.794 38.000 0.006 0.000 1.313 214 I HN 0.562 nan 8.210 nan 0.000 0.431 215 K N 4.675 125.077 120.400 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 1.698 124.493 122.820 -0.042 0.000 2.604 217 A HA 0.765 5.085 4.320 0.000 0.000 0.295 217 A C -1.348 176.150 177.584 -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 0.614 120.622 120.200 -0.319 0.000 2.179 218 E HA 0.672 5.022 4.350 0.000 0.000 0.275 218 E C -1.594 174.717 176.600 -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 -0.628 0.000 1.125 218 E HN 0.461 nan 8.360 nan 0.000 0.397 219 I N 3.617 124.063 120.570 -0.206 0.000 2.534 219 I HA 0.302 4.472 4.170 0.000 0.000 0.288 219 I C -0.934 175.154 176.117 -0.047 0.000 1.077 219 I CA -0.775 60.474 61.300 -0.085 0.000 1.051 219 I CB 1.914 39.926 38.000 0.019 0.000 1.234 219 I HN 0.384 nan 8.210 nan 0.000 0.425 220 N N 6.578 125.296 118.700 0.030 0.000 2.421 220 N HA 0.705 5.445 4.740 0.000 0.000 0.285 220 N C -0.899 174.536 175.510 -0.124 0.000 1.027 220 N CA -0.466 52.586 53.050 0.003 0.000 0.918 220 N CB 1.620 40.162 38.487 0.092 0.000 1.152 220 N HN 0.617 nan 8.380 nan 0.000 0.485 221 I N -1.254 119.215 120.570 -0.168 0.000 2.608 221 I HA 0.627 4.797 4.170 0.000 0.000 0.295 221 I C -1.261 174.809 176.117 -0.079 0.000 1.049 221 I CA -1.229 59.929 61.300 -0.236 0.000 1.063 221 I CB 2.013 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 6.388 127.577 121.223 -0.057 0.000 2.333 222 L HA 0.555 4.895 4.340 0.000 0.000 0.280 222 L C -0.839 176.043 176.870 0.019 0.000 1.004 222 L CA -0.461 54.379 54.840 0.000 0.000 0.820 222 L CB 1.797 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 0.735 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 0.081 4.721 4.640 0.000 0.000 0.218 224 D C 1.210 177.516 176.300 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 42.321 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 -0.093 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 1.112 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 1.850 121.765 119.914 0.002 0.000 2.407 226 V HA -0.104 4.016 4.120 0.000 0.000 0.248 226 V C 1.847 177.941 176.094 0.000 0.000 1.055 226 V CA 1.923 64.224 62.300 0.001 0.000 1.049 226 V CB -0.541 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 -0.907 117.794 118.700 0.001 0.000 2.230 227 N HA 0.090 4.830 4.740 0.000 0.000 0.202 227 N C 0.222 175.731 175.510 -0.002 0.000 1.119 227 N CA 0.309 53.359 53.050 0.000 0.000 0.851 227 N CB 0.516 39.004 38.487 0.002 0.000 0.990 227 N HN 0.256 nan 8.380 nan 0.000 0.497 228 S N 1.109 116.806 115.700 -0.006 0.000 3.631 228 S HA -0.166 4.304 4.470 0.000 0.000 0.366 228 S C -0.393 174.202 174.600 -0.008 0.000 0.993 228 S CA 0.991 59.184 58.200 -0.012 0.000 1.167 228 S CB -1.081 62.110 63.200 -0.015 0.000 0.909 228 S HN 0.493 nan 8.310 nan 0.000 0.478 229 E N -1.018 119.181 120.200 -0.001 0.000 2.445 229 E HA 0.738 5.088 4.350 0.000 0.000 0.273 229 E C -0.909 175.698 176.600 0.012 0.000 0.961 229 E CA -0.968 55.436 56.400 0.007 0.000 0.807 229 E CB 2.194 31.900 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 -0.444 61.868 62.300 0.020 0.000 0.867 230 V CB 0.985 32.828 31.823 0.034 0.000 1.004 230 V HN 0.533 nan 8.190 nan 0.000 0.426 231 I N 6.558 127.122 120.570 -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 3.089 118.763 115.700 -0.042 0.000 2.599 232 S HA 0.633 5.103 4.470 0.000 0.000 0.287 232 S C -0.649 173.948 174.600 -0.005 0.000 1.105 232 S CA -0.767 57.374 58.200 -0.099 0.000 0.899 232 S CB 2.014 65.137 63.200 -0.128 0.000 1.100 232 S HN 0.520 nan 8.310 nan 0.000 0.482 233 S N 0.648 116.356 115.700 0.014 0.000 2.652 233 S HA 0.335 4.805 4.470 0.000 0.000 0.252 233 S C -1.040 173.683 174.600 0.205 0.000 1.219 233 S CA -0.476 57.786 58.200 0.103 0.000 1.151 233 S CB 0.387 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 4.036 124.338 120.200 0.169 0.000 2.227 234 E HA 0.557 4.907 4.350 0.000 0.000 0.282 234 E C -0.963 175.750 176.600 0.189 0.000 1.015 234 E CA -0.470 56.002 56.400 0.120 0.000 0.823 234 E CB 0.623 30.378 29.700 0.092 0.000 1.081 234 E HN 0.693 nan 8.360 nan 0.000 0.396 235 Y N 1.288 121.604 120.300 0.027 0.000 2.840 235 Y HA 0.612 5.162 4.550 -0.000 0.000 0.324 235 Y C -0.028 175.885 175.900 0.021 0.000 1.378 235 Y CA -0.879 57.233 58.100 0.020 0.000 1.077 235 Y CB 0.303 38.771 38.460 0.012 0.000 1.361 235 Y HN 0.512 nan 8.280 nan 0.000 0.459 236 A N -0.222 122.695 122.820 0.161 0.000 2.783 236 A HA -0.112 4.208 4.320 0.000 0.000 0.292 236 A C -0.337 177.243 177.584 -0.007 0.000 1.495 236 A CA 0.702 52.779 52.037 0.067 0.000 0.787 236 A CB -2.712 16.308 19.000 0.034 0.000 1.017 236 A HN 0.977 nan 8.150 nan 0.000 0.516 237 V N 0.271 120.191 119.914 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 1.058 63.358 62.300 -0.001 0.000 1.055 237 V CB 1.052 32.883 31.823 0.013 0.000 0.969 237 V HN 0.581 nan 8.190 nan 0.000 0.482 238 M N 6.038 125.639 119.600 0.001 0.000 2.386 238 M HA 0.595 5.075 4.480 0.000 0.000 0.293 238 M C -0.644 175.659 176.300 0.004 0.000 1.120 238 M CA -0.448 54.855 55.300 0.006 0.000 0.909 238 M CB 2.831 35.434 32.600 0.005 0.000 1.661 238 M HN 0.546 nan 8.290 nan 0.000 0.452 239 R N 1.003 121.507 120.500 0.006 0.000 2.837 239 R HA 0.765 5.105 4.340 0.000 0.000 0.271 239 R C -0.328 175.975 176.300 0.006 0.000 0.993 239 R CA -0.791 55.312 56.100 0.005 0.000 0.931 239 R CB 2.482 32.785 30.300 0.006 0.000 1.206 239 R HN 0.496 nan 8.270 nan 0.000 0.474 240 V N -0.374 119.543 119.914 0.005 0.000 3.054 240 V HA 0.173 4.293 4.120 0.000 0.000 0.227 240 V C 1.179 177.275 176.094 0.004 0.000 1.252 240 V CA 1.039 63.342 62.300 0.005 0.000 1.279 240 V CB 0.857 32.682 31.823 0.004 0.000 1.118 240 V HN 0.968 nan 8.190 nan 0.000 0.504 241 G N 2.304 111.107 108.800 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 -0.283 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 -0.468 118.234 118.700 0.003 0.000 2.431 242 N HA 0.150 4.890 4.740 0.000 0.000 0.265 242 N C 0.716 176.228 175.510 0.003 0.000 1.184 242 N CA -0.282 52.770 53.050 0.003 0.000 0.943 242 N CB 1.402 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 1.013 57.414 56.400 0.002 0.000 0.810 243 E CB 0.220 29.921 29.700 0.001 0.000 0.742 243 E HN 0.649 nan 8.360 nan 0.000 0.466 244 T N -0.203 114.353 114.554 0.003 0.000 2.906 244 T HA 0.195 4.545 4.350 0.000 0.000 0.295 244 T C -0.282 174.420 174.700 0.005 0.000 1.061 244 T CA -0.704 61.398 62.100 0.003 0.000 1.000 244 T CB 1.719 70.588 68.868 0.003 0.000 1.103 244 T HN -0.181 nan 8.240 nan 0.000 0.486 245 E N 0.874 121.077 120.200 0.005 0.000 2.438 245 E HA 0.064 4.414 4.350 0.000 0.000 0.192 245 E C 0.874 177.479 176.600 0.007 0.000 1.110 245 E CA 0.458 56.862 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 1.409 121.812 120.400 0.004 0.000 2.358 247 D HA -0.004 4.636 4.640 0.000 0.000 0.258 247 D C 0.443 176.745 176.300 0.003 0.000 1.223 247 D CA 0.257 54.259 54.000 0.003 0.000 0.886 247 D CB 1.141 41.942 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 0.067 4.417 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 0.595 56.996 56.400 0.002 0.000 0.828 248 E CB 0.037 29.737 29.700 -0.000 0.000 0.763 248 E HN 0.670 nan 8.360 nan 0.000 0.478 249 I N -2.091 118.478 120.570 -0.002 0.000 4.235 249 I HA -0.379 3.791 4.170 0.000 0.000 0.088 249 I C 0.274 176.388 176.117 -0.006 0.000 0.530 249 I CA 1.008 62.306 61.300 -0.002 0.000 1.179 249 I CB -0.862 37.138 38.000 -0.000 0.000 1.046 249 I HN 0.219 nan 8.210 nan 0.000 0.176 250 A N 1.173 123.988 122.820 -0.008 0.000 2.555 250 A HA 0.723 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 0.833 119.514 118.700 -0.033 0.000 2.362 251 N HA 0.668 5.408 4.740 0.000 0.000 0.298 251 N C -1.343 174.123 175.510 -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 1.443 121.966 120.570 -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 1.695 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 5.378 127.975 122.820 -0.371 0.000 2.479 253 A HA 0.950 5.270 4.320 0.000 0.000 0.296 253 A C -1.422 175.818 177.584 -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 20.035 19.000 -0.124 0.000 1.323 253 A HN 0.436 nan 8.150 nan 0.000 0.415 254 F N 0.242 120.164 119.950 -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 0.316 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 0.955 nan 8.300 nan 0.000 0.465 255 S N 0.628 116.391 115.700 0.105 0.000 2.656 255 S HA 0.649 5.119 4.470 0.000 0.000 0.265 255 S C -1.816 172.785 174.600 0.001 0.000 1.132 255 S CA -1.038 57.185 58.200 0.038 0.000 0.819 255 S CB 0.862 64.062 63.200 0.001 0.000 1.119 255 S HN 0.496 nan 8.310 nan 0.000 0.476 256 I N 1.274 121.834 120.570 -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 1.580 39.550 38.000 -0.050 0.000 1.343 256 I HN 0.520 nan 8.210 nan 0.000 0.458 257 K N 5.984 126.375 120.400 -0.016 0.000 2.426 257 K HA 0.372 4.692 4.320 0.000 0.000 0.254 257 K C -0.334 176.284 176.600 0.031 0.000 0.936 257 K CA -0.700 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 2.234 122.452 120.200 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 -1.210 28.531 29.700 0.068 0.000 1.335 258 E HN 0.836 nan 8.360 nan 0.000 0.411 259 N N -2.631 116.079 118.700 0.017 0.000 2.878 259 N HA -0.203 4.537 4.740 0.000 0.000 0.247 259 N C -1.052 174.269 175.510 -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 -0.188 0.000 2.335 260 Y HA 0.425 4.975 4.550 -0.000 0.000 0.338 260 Y C 0.593 176.363 175.900 -0.215 0.000 0.977 260 Y CA -0.655 57.335 58.100 -0.183 0.000 1.114 260 Y CB 1.408 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 4.180 123.955 119.914 -0.232 0.000 2.557 261 V HA 0.066 4.186 4.120 0.000 0.000 0.301 261 V C 0.142 176.100 176.094 -0.228 0.000 1.026 261 V CA 0.591 62.702 62.300 -0.315 0.000 1.137 261 V CB 0.002 31.377 31.823 -0.747 0.000 0.917 261 V HN 0.831 nan 8.190 nan 0.000 0.484 262 T N 4.112 118.604 114.554 -0.103 0.000 2.886 262 T HA 0.670 5.020 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 1.774 70.578 68.868 -0.107 0.000 1.018 262 T HN 0.910 nan 8.240 nan 0.000 0.451 263 A N 2.300 124.967 122.820 -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 -0.462 0.000 1.146 263 A HN 0.701 nan 8.150 nan 0.000 0.518 264 T N 3.685 117.957 114.554 -0.471 0.000 2.772 264 T HA 0.510 4.860 4.350 0.000 0.000 0.288 264 T C -0.320 174.208 174.700 -0.286 0.000 0.994 264 T CA 0.177 62.094 62.100 -0.305 0.000 0.951 264 T CB 0.038 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 3.622 124.059 120.570 -0.222 0.000 2.378 265 I HA 0.472 4.642 4.170 0.000 0.000 0.291 265 I C 0.325 176.380 176.117 -0.104 0.000 0.992 265 I CA -0.513 60.690 61.300 -0.163 0.000 1.154 265 I CB 1.582 39.496 38.000 -0.143 0.000 1.315 265 I HN 0.615 nan 8.210 nan 0.000 0.448 266 S N 3.702 119.352 115.700 -0.082 0.000 2.570 266 S HA 0.841 5.311 4.470 0.000 0.000 0.286 266 S C -0.682 173.895 174.600 -0.038 0.000 1.099 266 S CA -0.761 57.406 58.200 -0.055 0.000 0.913 266 S CB 2.210 65.377 63.200 -0.055 0.000 1.085 266 S HN 0.566 nan 8.310 nan 0.000 0.480 267 S N 0.168 115.852 115.700 -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 -0.013 0.000 1.148 267 S CA -0.484 57.706 58.200 -0.017 0.000 0.868 267 S CB 1.377 64.569 63.200 -0.012 0.000 1.115 267 S HN 0.679 nan 8.310 nan 0.000 0.461 268 S N 1.600 117.294 115.700 -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 0.966 59.161 58.200 -0.007 0.000 0.982 268 S CB -0.425 62.772 63.200 -0.006 0.000 0.853 268 S HN 0.870 nan 8.310 nan 0.000 0.458 269 T N 3.351 117.903 114.554 -0.004 0.000 2.933 269 T HA 0.167 4.517 4.350 0.000 0.000 0.306 269 T C 0.049 174.748 174.700 -0.001 0.000 1.045 269 T CA 0.050 62.149 62.100 -0.002 0.000 1.143 269 T CB 0.420 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 0.571 4.691 4.120 0.000 0.000 0.295 270 V C 1.357 177.452 176.094 0.002 0.000 1.057 270 V CA 0.206 62.507 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 3.794 112.597 108.800 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 -0.245 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 0.004 119.610 119.600 0.010 0.000 2.211 272 M HA 0.397 4.877 4.480 0.000 0.000 0.356 272 M C 1.020 177.334 176.300 0.024 0.000 1.216 272 M CA 0.118 55.426 55.300 0.013 0.000 1.134 272 M CB 0.883 33.489 32.600 0.009 0.000 1.564 272 M HN 0.269 nan 8.290 nan 0.000 0.463 273 R N 1.177 121.694 120.500 0.027 0.000 2.668 273 R HA 0.824 5.164 4.340 0.000 0.000 0.279 273 R C -0.899 175.436 176.300 0.057 0.000 0.976 273 R CA -0.608 55.518 56.100 0.043 0.000 0.978 273 R CB 1.803 32.120 30.300 0.029 0.000 1.133 273 R HN 0.785 nan 8.270 nan 0.000 0.484 274 A N 1.245 124.125 122.820 0.099 0.000 2.414 274 A HA 0.616 4.936 4.320 0.000 0.000 0.286 274 A C -1.097 176.605 177.584 0.196 0.000 1.073 274 A CA -0.594 51.513 52.037 0.117 0.000 0.727 274 A CB 1.569 20.626 19.000 0.094 0.000 1.215 274 A HN 0.725 nan 8.150 nan 0.000 0.430 275 A N 2.006 124.913 122.820 0.145 0.000 2.289 275 A HA 0.665 4.985 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 19.468 19.000 0.089 0.000 1.125 275 A HN 1.259 nan 8.150 nan 0.000 0.517 276 V N 3.243 123.359 119.914 0.336 0.000 2.531 276 V HA 0.577 4.697 4.120 0.000 0.000 0.301 276 V C -0.098 176.156 176.094 0.266 0.000 1.034 276 V CA -0.629 61.821 62.300 0.251 0.000 0.865 276 V CB 1.683 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 3.568 124.067 120.400 0.165 0.000 2.535 277 K HA 0.661 4.981 4.320 0.000 0.000 0.250 277 K C -1.804 174.859 176.600 0.105 0.000 0.948 277 K CA -0.545 55.825 56.287 0.139 0.000 0.796 277 K CB 2.484 35.043 32.500 0.098 0.000 1.216 277 K HN 0.447 nan 8.250 nan 0.000 0.432 278 V N 6.984 126.961 119.914 0.104 0.000 2.368 278 V HA 0.175 4.295 4.120 0.000 0.000 0.266 278 V C 1.089 177.195 176.094 0.021 0.000 1.045 278 V CA -0.363 61.979 62.300 0.069 0.000 0.899 278 V CB 0.681 32.553 31.823 0.082 0.000 1.006 278 V HN 0.776 nan 8.190 nan 0.000 0.470 279 I N 1.928 122.502 120.570 0.007 0.000 3.883 279 I HA 0.736 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 61.438 61.300 -0.006 0.000 1.161 279 I CB 0.327 38.331 38.000 0.007 0.000 1.012 279 I HN 0.527 nan 8.210 nan 0.000 0.421 280 A N 1.011 123.792 122.820 -0.064 0.000 2.599 280 A HA 0.723 5.043 4.320 0.000 0.000 0.294 280 A C -0.363 177.117 177.584 -0.173 0.000 1.055 280 A CA 0.058 52.039 52.037 -0.094 0.000 0.683 280 A CB 1.068 20.040 19.000 -0.048 0.000 1.278 280 A HN 0.334 nan 8.150 nan 0.000 0.412 281 T N -1.282 113.136 114.554 -0.227 0.000 2.843 281 T HA 0.762 5.112 4.350 0.000 0.000 0.302 281 T C -0.941 173.660 174.700 -0.165 0.000 1.232 281 T CA -0.548 61.349 62.100 -0.339 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 -0.702 55.105 55.803 0.007 0.000 0.802 282 Q CB 1.892 30.629 28.738 -0.001 0.000 1.282 282 Q HN 0.761 nan 8.270 nan 0.000 0.431 283 K N 5.021 125.473 120.400 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 1.049 33.587 32.500 0.064 0.000 1.121 283 K HN 0.680 nan 8.250 nan 0.000 0.425 284 I N 4.336 124.914 120.570 0.013 0.000 2.505 284 I HA 0.062 4.232 4.170 0.000 0.000 0.287 284 I C 1.012 177.124 176.117 -0.007 0.000 1.104 284 I CA 0.130 61.432 61.300 0.003 0.000 1.387 284 I CB 0.853 38.855 38.000 0.003 0.000 1.404 284 I HN 0.815 nan 8.210 nan 0.000 0.528 285 G N 5.798 114.592 108.800 -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 -0.412 174.477 174.900 -0.018 0.000 1.429 285 G CA -0.283 44.806 45.100 -0.018 0.000 1.059 285 G HN 0.312 nan 8.290 nan 0.000 0.581 286 V N 1.006 120.907 119.914 -0.022 0.000 2.435 286 V HA 0.602 4.722 4.120 0.000 0.000 0.290 286 V C 0.734 176.816 176.094 -0.020 0.000 1.030 286 V CA -0.788 61.499 62.300 -0.021 0.000 0.881 286 V CB 0.958 32.766 31.823 -0.025 0.000 0.983 286 V HN 0.932 nan 8.190 nan 0.000 0.445 287 A N 4.926 127.737 122.820 -0.015 0.000 2.546 287 A HA 0.419 4.739 4.320 0.000 0.000 0.243 287 A C 0.361 177.936 177.584 -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