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 1kqf_1_B DATA FIRST_RESID 2 DATA SEQUENCE AMETQDIIKR SATNSITPPS QVRDYKAEVA KLIDVSTCIG CKACQVACSE DATA SEQUENCE WNDIRDEVGH CVGVYDNPAD LSAKSWTVMR FSETEQNGKL EWLIRKDGCM DATA SEQUENCE HCEDPGCLKA CPSAGAIIQY ANGIVDFQSE NCIGCGYCIA GCPFNIPRLN DATA SEQUENCE KEDNRVYKCT LCVDRVSVGQ EPACVKTCPT GAIHFGTKKE MLELAEQRVA DATA SEQUENCE KLKARGYEHA GVYNPEGVGG THVMYVLHHA DQPELYHGLP KDPKIDTSVS DATA SEQUENCE LWKGALKPLA AAGFIATFAG LIFHYIGIGP NKEVDDDEE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.024 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 M N -0.696 118.919 119.600 0.024 0.000 2.811 3 M HA -0.255 4.225 4.480 -0.000 0.000 0.183 3 M C 0.772 177.098 176.300 0.043 0.000 0.618 3 M CA 1.504 56.819 55.300 0.025 0.000 0.633 3 M CB -1.657 30.949 32.600 0.009 0.000 2.305 3 M HN 0.912 nan 8.290 nan 0.000 0.472 4 E N -0.128 120.105 120.200 0.055 0.000 2.153 4 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 4 E C 1.958 178.596 176.600 0.063 0.000 0.988 4 E CA 2.067 58.499 56.400 0.053 0.000 0.811 4 E CB -0.139 29.593 29.700 0.054 0.000 0.746 4 E HN 0.795 nan 8.360 nan 0.000 0.466 5 T N -2.224 112.386 114.554 0.094 0.000 3.088 5 T HA -0.057 4.293 4.350 -0.000 0.000 0.259 5 T C 0.610 175.365 174.700 0.090 0.000 1.122 5 T CA 0.190 62.352 62.100 0.104 0.000 1.095 5 T CB -0.227 68.744 68.868 0.171 0.000 0.930 5 T HN 0.120 nan 8.240 nan 0.000 0.508 6 Q N 1.692 121.535 119.800 0.072 0.000 2.435 6 Q HA -0.172 4.168 4.340 -0.000 0.000 0.286 6 Q C -0.568 175.467 176.000 0.060 0.000 1.229 6 Q CA 0.884 56.718 55.803 0.052 0.000 0.884 6 Q CB -1.514 27.249 28.738 0.041 0.000 1.245 6 Q HN 0.931 nan 8.270 nan 0.000 0.488 7 D N -1.154 119.296 120.400 0.082 0.000 2.760 7 D HA 0.133 4.773 4.640 -0.000 0.000 0.314 7 D C -0.359 175.981 176.300 0.068 0.000 1.464 7 D CA -0.412 53.642 54.000 0.090 0.000 0.797 7 D CB 0.257 41.133 40.800 0.128 0.000 1.149 7 D HN 0.094 nan 8.370 nan 0.000 0.455 8 I N 2.673 123.242 120.570 -0.002 0.000 2.308 8 I HA 0.181 4.351 4.170 -0.000 0.000 0.293 8 I C 1.860 177.943 176.117 -0.055 0.000 1.078 8 I CA -0.564 60.680 61.300 -0.093 0.000 1.292 8 I CB 0.562 38.487 38.000 -0.125 0.000 1.423 8 I HN 0.186 nan 8.210 nan 0.000 0.493 9 I N 2.689 123.230 120.570 -0.048 0.000 3.226 9 I HA 0.165 4.335 4.170 -0.000 0.000 0.277 9 I C 0.500 176.600 176.117 -0.030 0.000 1.243 9 I CA 0.582 61.867 61.300 -0.024 0.000 1.459 9 I CB 0.029 38.026 38.000 -0.005 0.000 1.093 9 I HN 0.368 nan 8.210 nan 0.000 0.453 10 K N 1.625 121.995 120.400 -0.051 0.000 2.523 10 K HA 0.605 4.925 4.320 -0.000 0.000 0.257 10 K C -1.151 175.412 176.600 -0.062 0.000 0.932 10 K CA -0.725 55.537 56.287 -0.042 0.000 0.812 10 K CB 3.127 35.613 32.500 -0.024 0.000 1.326 10 K HN 0.040 nan 8.250 nan 0.000 0.433 11 R N 1.246 121.717 120.500 -0.049 0.000 2.548 11 R HA 0.234 4.574 4.340 -0.000 0.000 0.280 11 R C -0.755 175.521 176.300 -0.040 0.000 1.061 11 R CA -0.432 55.637 56.100 -0.052 0.000 0.915 11 R CB 1.695 31.962 30.300 -0.054 0.000 1.210 11 R HN 0.866 nan 8.270 nan 0.000 0.442 12 S N 2.855 118.533 115.700 -0.036 0.000 2.573 12 S HA 0.273 4.742 4.470 -0.000 0.000 0.277 12 S C 0.748 175.322 174.600 -0.044 0.000 1.346 12 S CA 0.080 58.257 58.200 -0.038 0.000 1.034 12 S CB 1.316 64.494 63.200 -0.036 0.000 0.879 12 S HN 1.222 nan 8.310 nan 0.000 0.528 13 A N 1.508 124.298 122.820 -0.049 0.000 2.511 13 A HA -0.088 4.231 4.320 -0.000 0.000 0.297 13 A C 0.463 178.023 177.584 -0.039 0.000 1.476 13 A CA 1.000 53.009 52.037 -0.048 0.000 0.757 13 A CB -2.464 16.509 19.000 -0.046 0.000 1.072 13 A HN 1.098 nan 8.150 nan 0.000 0.413 14 T N 1.358 115.889 114.554 -0.038 0.000 2.841 14 T HA 0.356 4.706 4.350 -0.000 0.000 0.285 14 T C 0.089 174.772 174.700 -0.028 0.000 0.991 14 T CA -0.614 61.467 62.100 -0.031 0.000 0.966 14 T CB 1.013 69.862 68.868 -0.031 0.000 0.962 14 T HN 0.567 nan 8.240 nan 0.000 0.438 15 N N 1.774 120.460 118.700 -0.023 0.000 2.407 15 N HA -0.056 4.684 4.740 -0.000 0.000 0.250 15 N C 1.582 177.082 175.510 -0.017 0.000 1.236 15 N CA 0.320 53.359 53.050 -0.019 0.000 0.879 15 N CB 1.010 39.489 38.487 -0.014 0.000 1.088 15 N HN 0.715 nan 8.380 nan 0.000 0.450 16 S N 3.210 118.901 115.700 -0.015 0.000 2.440 16 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 16 S C 1.760 176.355 174.600 -0.008 0.000 1.010 16 S CA 1.022 59.214 58.200 -0.012 0.000 0.972 16 S CB -0.508 62.686 63.200 -0.011 0.000 0.774 16 S HN 0.733 nan 8.310 nan 0.000 0.501 17 I N 0.148 120.714 120.570 -0.007 0.000 3.793 17 I HA 0.253 4.423 4.170 -0.000 0.000 0.315 17 I C 0.288 176.402 176.117 -0.006 0.000 1.275 17 I CA 0.220 61.517 61.300 -0.005 0.000 1.214 17 I CB -0.237 37.761 38.000 -0.003 0.000 1.018 17 I HN 0.298 nan 8.210 nan 0.000 0.439 18 T N -0.455 114.093 114.554 -0.009 0.000 3.410 18 T HA 0.527 4.877 4.350 -0.000 0.000 0.328 18 T C -2.573 172.120 174.700 -0.011 0.000 1.567 18 T CA -1.518 60.576 62.100 -0.009 0.000 1.626 18 T CB 0.235 69.096 68.868 -0.011 0.000 0.939 18 T HN -0.010 nan 8.240 nan 0.000 0.656 19 P HA 0.317 nan 4.420 nan 0.000 0.272 19 P C -2.126 175.166 177.300 -0.013 0.000 1.230 19 P CA -1.082 62.011 63.100 -0.012 0.000 0.788 19 P CB -0.020 31.676 31.700 -0.007 0.000 0.949 20 P HA 0.033 nan 4.420 nan 0.000 0.274 20 P C -0.298 176.994 177.300 -0.013 0.000 1.246 20 P CA -0.212 62.875 63.100 -0.022 0.000 0.795 20 P CB 0.463 32.140 31.700 -0.038 0.000 1.006 21 S N 0.646 116.341 115.700 -0.009 0.000 2.546 21 S HA -0.003 4.467 4.470 -0.000 0.000 0.290 21 S C 0.526 175.130 174.600 0.007 0.000 1.262 21 S CA -0.048 58.153 58.200 0.002 0.000 1.083 21 S CB -0.796 62.408 63.200 0.008 0.000 0.859 21 S HN 0.536 nan 8.310 nan 0.000 0.495 22 Q N 3.551 123.359 119.800 0.014 0.000 2.147 22 Q HA 0.236 4.576 4.340 -0.000 0.000 0.287 22 Q C 0.335 176.355 176.000 0.032 0.000 0.863 22 Q CA -0.388 55.429 55.803 0.023 0.000 1.073 22 Q CB -0.322 28.425 28.738 0.015 0.000 1.298 22 Q HN 0.493 nan 8.270 nan 0.000 0.411 23 V N 1.155 121.088 119.914 0.032 0.000 2.548 23 V HA -0.040 4.080 4.120 -0.000 0.000 0.249 23 V C 1.054 177.177 176.094 0.049 0.000 1.055 23 V CA 1.384 63.705 62.300 0.035 0.000 1.065 23 V CB -0.036 31.802 31.823 0.026 0.000 0.681 23 V HN 0.394 nan 8.190 nan 0.000 0.462 24 R N 1.458 121.990 120.500 0.054 0.000 4.680 24 R HA 0.092 4.432 4.340 -0.000 0.000 0.222 24 R C 0.360 176.708 176.300 0.081 0.000 1.803 24 R CA 0.498 56.639 56.100 0.068 0.000 1.560 24 R CB -0.395 29.941 30.300 0.061 0.000 1.412 24 R HN 0.647 nan 8.270 nan 0.000 0.815 25 D N -1.203 119.252 120.400 0.091 0.000 2.340 25 D HA -0.133 4.507 4.640 -0.000 0.000 0.217 25 D C -0.149 176.208 176.300 0.096 0.000 1.081 25 D CA -0.274 53.774 54.000 0.080 0.000 0.842 25 D CB -0.062 40.776 40.800 0.064 0.000 0.934 25 D HN 0.229 nan 8.370 nan 0.000 0.511 26 Y N 1.946 122.252 120.300 0.010 0.000 2.636 26 Y HA 0.317 4.867 4.550 -0.000 0.000 0.334 26 Y C -0.466 175.436 175.900 0.003 0.000 1.286 26 Y CA -0.344 57.760 58.100 0.006 0.000 1.688 26 Y CB -0.242 38.221 38.460 0.004 0.000 1.662 26 Y HN -0.252 nan 8.280 nan 0.000 0.465 27 K N 2.743 123.039 120.400 -0.174 0.000 2.498 27 K HA 0.715 5.035 4.320 -0.000 0.000 0.254 27 K C -0.950 175.538 176.600 -0.188 0.000 0.933 27 K CA -1.124 55.083 56.287 -0.134 0.000 0.806 27 K CB 1.835 34.307 32.500 -0.046 0.000 1.301 27 K HN 0.389 nan 8.250 nan 0.000 0.432 28 A N 2.168 124.890 122.820 -0.163 0.000 2.425 28 A HA 0.131 4.451 4.320 -0.000 0.000 0.249 28 A C -0.253 177.265 177.584 -0.109 0.000 1.084 28 A CA -0.083 51.865 52.037 -0.148 0.000 0.781 28 A CB 0.056 18.981 19.000 -0.126 0.000 1.019 28 A HN 0.730 nan 8.150 nan 0.000 0.490 29 E N 0.237 120.386 120.200 -0.086 0.000 2.373 29 E HA 0.354 4.704 4.350 -0.000 0.000 0.267 29 E C 0.169 176.725 176.600 -0.072 0.000 1.032 29 E CA -0.265 56.106 56.400 -0.048 0.000 0.889 29 E CB 1.062 30.804 29.700 0.070 0.000 0.984 29 E HN 0.593 nan 8.360 nan 0.000 0.425 30 V N -0.713 119.147 119.914 -0.091 0.000 3.093 30 V HA 0.961 5.081 4.120 -0.000 0.000 0.320 30 V C -0.314 175.701 176.094 -0.131 0.000 1.093 30 V CA -0.708 61.463 62.300 -0.216 0.000 1.016 30 V CB 1.577 33.262 31.823 -0.230 0.000 1.096 30 V HN 0.745 nan 8.190 nan 0.000 0.452 31 A N 1.420 124.022 122.820 -0.363 0.000 2.605 31 A HA 0.734 5.054 4.320 -0.000 0.000 0.294 31 A C -1.003 176.474 177.584 -0.180 0.000 1.062 31 A CA -0.779 51.161 52.037 -0.162 0.000 0.682 31 A CB 1.700 20.628 19.000 -0.120 0.000 1.278 31 A HN 1.083 nan 8.150 nan 0.000 0.410 32 K N 0.788 121.208 120.400 0.032 0.000 2.182 32 K HA 0.706 5.025 4.320 -0.000 0.000 0.262 32 K C -1.686 174.905 176.600 -0.015 0.000 0.957 32 K CA -0.628 55.732 56.287 0.122 0.000 0.842 32 K CB 1.346 33.928 32.500 0.137 0.000 1.099 32 K HN 0.672 nan 8.250 nan 0.000 0.438 33 L N 6.221 127.452 121.223 0.013 0.000 2.343 33 L HA 0.482 4.822 4.340 -0.000 0.000 0.278 33 L C -1.428 175.463 176.870 0.034 0.000 0.996 33 L CA -0.314 54.507 54.840 -0.032 0.000 0.831 33 L CB 1.305 43.323 42.059 -0.069 0.000 1.232 33 L HN 0.635 nan 8.230 nan 0.000 0.413 34 I N 4.518 125.065 120.570 -0.038 0.000 2.330 34 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 34 I C -0.549 175.619 176.117 0.084 0.000 1.025 34 I CA -0.445 60.875 61.300 0.035 0.000 1.197 34 I CB 1.180 39.190 38.000 0.016 0.000 1.358 34 I HN 0.553 nan 8.210 nan 0.000 0.467 35 D N 6.417 126.857 120.400 0.067 0.000 2.422 35 D HA 0.074 4.714 4.640 -0.000 0.000 0.227 35 D C 1.205 177.463 176.300 -0.071 0.000 1.190 35 D CA -0.410 53.584 54.000 -0.010 0.000 0.905 35 D CB 1.279 42.098 40.800 0.032 0.000 1.034 35 D HN 0.390 nan 8.370 nan 0.000 0.507 36 V N 2.125 121.957 119.914 -0.137 0.000 2.867 36 V HA -0.152 3.968 4.120 -0.000 0.000 0.260 36 V C 1.723 177.691 176.094 -0.209 0.000 1.099 36 V CA 1.810 64.016 62.300 -0.157 0.000 1.122 36 V CB -0.992 30.713 31.823 -0.196 0.000 0.708 36 V HN 0.512 nan 8.190 nan 0.000 0.490 37 S N -0.606 114.846 115.700 -0.414 0.000 2.561 37 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 37 S C 1.487 176.027 174.600 -0.100 0.000 0.977 37 S CA 1.067 59.024 58.200 -0.405 0.000 0.926 37 S CB -0.409 62.439 63.200 -0.588 0.000 0.769 37 S HN 0.647 nan 8.310 nan 0.000 0.533 38 T N 0.513 115.020 114.554 -0.078 0.000 3.040 38 T HA 0.274 4.623 4.350 -0.000 0.000 0.266 38 T C 0.500 175.181 174.700 -0.032 0.000 1.005 38 T CA -0.243 61.840 62.100 -0.029 0.000 0.906 38 T CB -0.070 68.790 68.868 -0.013 0.000 1.082 38 T HN 0.577 nan 8.240 nan 0.000 0.531 39 C N 3.496 122.768 119.300 -0.047 0.000 2.632 39 C HA 0.452 4.912 4.460 -0.000 0.000 0.415 39 C C 1.701 176.645 174.990 -0.078 0.000 1.332 39 C CA -0.740 58.238 59.018 -0.067 0.000 1.874 39 C CB -1.242 26.444 27.740 -0.089 0.000 2.596 39 C HN 0.684 nan 8.230 nan 0.000 0.590 40 I N 3.478 124.000 120.570 -0.080 0.000 3.941 40 I HA 0.368 4.538 4.170 -0.000 0.000 0.335 40 I C 1.360 177.409 176.117 -0.113 0.000 1.402 40 I CA 0.371 61.623 61.300 -0.080 0.000 1.112 40 I CB -0.681 37.301 38.000 -0.030 0.000 1.043 40 I HN 0.869 nan 8.210 nan 0.000 0.395 41 G N 2.594 111.296 108.800 -0.163 0.000 2.305 41 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.287 41 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.287 41 G C 0.885 175.818 174.900 0.054 0.000 1.036 41 G CA 0.538 45.541 45.100 -0.162 0.000 0.887 41 G HN 0.851 nan 8.290 nan 0.000 0.505 42 C N -1.814 117.498 119.300 0.021 0.000 2.468 42 C HA 0.438 4.898 4.460 -0.000 0.000 0.277 42 C C 1.897 176.925 174.990 0.064 0.000 1.400 42 C CA 0.962 60.011 59.018 0.051 0.000 1.770 42 C CB -0.444 27.307 27.740 0.018 0.000 1.905 42 C HN 0.810 nan 8.230 nan 0.000 0.519 43 K N -0.437 119.996 120.400 0.056 0.000 3.446 43 K HA -0.231 4.089 4.320 -0.000 0.000 0.312 43 K C 1.231 177.847 176.600 0.028 0.000 1.329 43 K CA 0.642 56.964 56.287 0.058 0.000 0.935 43 K CB -1.961 30.595 32.500 0.094 0.000 1.281 43 K HN 0.719 nan 8.250 nan 0.000 0.457 44 A N 0.929 123.755 122.820 0.011 0.000 1.940 44 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 44 A C 2.427 180.009 177.584 -0.004 0.000 1.176 44 A CA 1.821 53.858 52.037 -0.001 0.000 0.631 44 A CB -0.941 18.052 19.000 -0.012 0.000 0.814 44 A HN 0.736 nan 8.150 nan 0.000 0.446 45 C N -1.259 118.038 119.300 -0.004 0.000 2.425 45 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 45 C C 2.533 177.532 174.990 0.015 0.000 1.280 45 C CA 0.986 60.002 59.018 -0.002 0.000 1.744 45 C CB -1.652 26.086 27.740 -0.004 0.000 1.989 45 C HN 0.651 nan 8.230 nan 0.000 0.491 46 Q N 1.063 120.877 119.800 0.022 0.000 2.046 46 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 46 Q C 2.631 178.635 176.000 0.007 0.000 0.975 46 Q CA 1.882 57.701 55.803 0.027 0.000 0.836 46 Q CB -0.273 28.488 28.738 0.038 0.000 0.896 46 Q HN 0.694 nan 8.270 nan 0.000 0.428 47 V N 1.096 121.012 119.914 0.004 0.000 2.295 47 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 47 V C 2.304 178.396 176.094 -0.003 0.000 1.049 47 V CA 1.876 64.172 62.300 -0.007 0.000 1.024 47 V CB -1.048 30.773 31.823 -0.005 0.000 0.648 47 V HN 0.399 nan 8.190 nan 0.000 0.447 48 A N -0.990 121.833 122.820 0.005 0.000 1.933 48 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 48 A C 2.428 180.043 177.584 0.052 0.000 1.175 48 A CA 2.087 54.135 52.037 0.019 0.000 0.628 48 A CB -1.164 17.832 19.000 -0.007 0.000 0.814 48 A HN 0.630 nan 8.150 nan 0.000 0.444 49 C N -0.718 118.603 119.300 0.036 0.000 2.436 49 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 49 C C 3.076 178.054 174.990 -0.019 0.000 1.241 49 C CA 1.786 60.838 59.018 0.056 0.000 1.721 49 C CB -1.250 26.527 27.740 0.061 0.000 2.043 49 C HN 0.547 nan 8.230 nan 0.000 0.472 50 S N 0.111 115.760 115.700 -0.085 0.000 2.382 50 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 50 S C 1.945 176.461 174.600 -0.139 0.000 1.027 50 S CA 1.352 59.445 58.200 -0.179 0.000 0.991 50 S CB -0.488 62.623 63.200 -0.149 0.000 0.823 50 S HN 0.696 nan 8.310 nan 0.000 0.469 51 E N 0.644 120.813 120.200 -0.053 0.000 2.031 51 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 51 E C 1.831 178.424 176.600 -0.013 0.000 0.994 51 E CA 0.937 57.319 56.400 -0.030 0.000 0.800 51 E CB -0.294 29.416 29.700 0.016 0.000 0.752 51 E HN 0.721 nan 8.360 nan 0.000 0.447 52 W N 1.547 122.786 121.300 -0.102 0.000 2.358 52 W HA -0.145 4.515 4.660 -0.000 0.000 0.303 52 W C 1.196 177.653 176.519 -0.104 0.000 1.208 52 W CA 1.104 58.396 57.345 -0.088 0.000 1.274 52 W CB -0.187 29.230 29.460 -0.071 0.000 1.138 52 W HN 0.062 nan 8.180 nan 0.000 0.515 53 N N 0.888 119.439 118.700 -0.248 0.000 2.461 53 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 53 N C -0.379 174.877 175.510 -0.423 0.000 1.134 53 N CA 1.259 54.067 53.050 -0.404 0.000 0.878 53 N CB -0.473 37.741 38.487 -0.455 0.000 0.972 53 N HN 0.155 nan 8.380 nan 0.000 0.456 54 D N 0.614 120.803 120.400 -0.352 0.000 2.746 54 D HA -0.165 4.474 4.640 -0.000 0.000 0.236 54 D C -0.021 176.112 176.300 -0.278 0.000 1.129 54 D CA 0.624 54.455 54.000 -0.281 0.000 0.691 54 D CB -1.651 38.991 40.800 -0.263 0.000 1.077 54 D HN 0.509 nan 8.370 nan 0.000 0.432 55 I N -3.681 116.694 120.570 -0.325 0.000 2.785 55 I HA 0.716 4.885 4.170 -0.000 0.000 0.302 55 I C -0.453 175.523 176.117 -0.235 0.000 1.069 55 I CA -1.002 60.105 61.300 -0.322 0.000 1.045 55 I CB 2.496 40.180 38.000 -0.527 0.000 1.236 55 I HN -0.316 nan 8.210 nan 0.000 0.429 56 R N 2.903 123.300 120.500 -0.171 0.000 2.533 56 R HA 0.396 4.736 4.340 -0.000 0.000 0.288 56 R C -1.320 174.929 176.300 -0.085 0.000 1.039 56 R CA -0.699 55.331 56.100 -0.118 0.000 0.909 56 R CB 1.873 32.118 30.300 -0.092 0.000 1.195 56 R HN 0.766 nan 8.270 nan 0.000 0.438 57 D N 1.455 121.817 120.400 -0.064 0.000 2.447 57 D HA 0.075 4.714 4.640 -0.000 0.000 0.265 57 D C -0.039 176.246 176.300 -0.025 0.000 1.250 57 D CA -0.180 53.802 54.000 -0.029 0.000 1.046 57 D CB 1.000 41.797 40.800 -0.006 0.000 1.095 57 D HN 0.476 nan 8.370 nan 0.000 0.555 58 E N -1.036 119.158 120.200 -0.010 0.000 2.371 58 E HA 0.291 4.641 4.350 -0.000 0.000 0.257 58 E C -0.558 176.023 176.600 -0.031 0.000 1.134 58 E CA -0.841 55.549 56.400 -0.017 0.000 0.919 58 E CB 0.844 30.542 29.700 -0.003 0.000 1.025 58 E HN -0.011 nan 8.360 nan 0.000 0.438 59 V N 2.513 122.396 119.914 -0.052 0.000 2.405 59 V HA 0.255 4.375 4.120 -0.000 0.000 0.264 59 V C 0.848 176.869 176.094 -0.122 0.000 1.048 59 V CA 0.444 62.697 62.300 -0.078 0.000 0.966 59 V CB 0.330 32.101 31.823 -0.086 0.000 1.015 59 V HN 0.788 nan 8.190 nan 0.000 0.477 60 G N 4.366 113.106 108.800 -0.101 0.000 2.666 60 G HA2 0.321 4.281 3.960 -0.000 0.000 0.207 60 G HA3 0.321 4.281 3.960 -0.000 0.000 0.207 60 G C -0.227 174.513 174.900 -0.267 0.000 1.481 60 G CA -0.309 44.724 45.100 -0.113 0.000 1.071 60 G HN 0.642 nan 8.290 nan 0.000 0.572 61 H N -2.241 116.837 119.070 0.013 0.000 2.797 61 H HA 0.375 4.931 4.556 -0.000 0.000 0.372 61 H C -0.873 174.461 175.328 0.010 0.000 1.168 61 H CA -0.578 55.476 56.048 0.010 0.000 1.163 61 H CB 1.917 31.688 29.762 0.014 0.000 1.778 61 H HN 0.542 nan 8.280 nan 0.000 0.551 62 C N 2.643 122.030 119.300 0.147 0.000 2.295 62 C HA 0.375 4.835 4.460 -0.000 0.000 0.331 62 C C 1.206 176.247 174.990 0.085 0.000 1.280 62 C CA -0.380 58.686 59.018 0.080 0.000 1.746 62 C CB -1.332 26.430 27.740 0.037 0.000 2.328 62 C HN 0.643 nan 8.230 nan 0.000 0.521 63 V N 3.955 123.913 119.914 0.073 0.000 3.006 63 V HA 0.630 4.750 4.120 -0.000 0.000 0.357 63 V C 1.008 177.134 176.094 0.052 0.000 1.377 63 V CA 0.570 62.903 62.300 0.056 0.000 1.198 63 V CB -0.256 31.599 31.823 0.054 0.000 1.216 63 V HN 1.577 nan 8.190 nan 0.000 0.520 64 G N 0.170 109.004 108.800 0.056 0.000 2.192 64 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.193 64 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.193 64 G C 0.075 175.023 174.900 0.079 0.000 0.999 64 G CA 0.343 45.477 45.100 0.056 0.000 0.659 64 G HN 1.781 nan 8.290 nan 0.000 0.503 65 V N -3.625 116.348 119.914 0.099 0.000 3.102 65 V HA 0.812 4.932 4.120 -0.000 0.000 0.312 65 V C 1.057 177.244 176.094 0.154 0.000 1.135 65 V CA -1.139 61.242 62.300 0.135 0.000 1.022 65 V CB 1.297 33.198 31.823 0.130 0.000 1.056 65 V HN 0.045 nan 8.190 nan 0.000 0.436 66 Y N 0.090 120.272 120.300 -0.196 0.000 2.373 66 Y HA 0.087 4.637 4.550 -0.000 0.000 0.293 66 Y C 1.034 176.699 175.900 -0.392 0.000 1.129 66 Y CA 0.395 58.259 58.100 -0.392 0.000 1.226 66 Y CB -0.586 37.404 38.460 -0.784 0.000 1.000 66 Y HN 0.780 nan 8.280 nan 0.000 0.549 67 D N 1.356 121.695 120.400 -0.101 0.000 2.531 67 D HA 0.067 4.707 4.640 -0.000 0.000 0.239 67 D C -0.071 176.289 176.300 0.100 0.000 1.144 67 D CA 0.824 54.904 54.000 0.132 0.000 0.869 67 D CB 0.039 40.972 40.800 0.222 0.000 1.160 67 D HN 0.051 nan 8.370 nan 0.000 0.484 68 N N 1.891 120.663 118.700 0.120 0.000 3.270 68 N HA 0.142 4.882 4.740 -0.000 0.000 0.227 68 N C -2.887 172.671 175.510 0.080 0.000 1.071 68 N CA -0.984 52.113 53.050 0.078 0.000 1.073 68 N CB 1.587 40.094 38.487 0.033 0.000 1.633 68 N HN -0.000 nan 8.380 nan 0.000 0.664 69 P HA 0.127 nan 4.420 nan 0.000 0.269 69 P C 0.254 177.608 177.300 0.091 0.000 1.217 69 P CA -0.072 63.071 63.100 0.073 0.000 0.783 69 P CB 0.669 32.410 31.700 0.070 0.000 0.898 70 A N 0.373 123.249 122.820 0.093 0.000 2.168 70 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 70 A C 0.656 178.299 177.584 0.098 0.000 1.152 70 A CA 1.372 53.470 52.037 0.102 0.000 0.716 70 A CB -0.581 18.483 19.000 0.107 0.000 0.794 70 A HN 0.603 nan 8.150 nan 0.000 0.465 71 D N -2.659 117.800 120.400 0.098 0.000 2.622 71 D HA 0.447 5.087 4.640 -0.000 0.000 0.255 71 D C -0.846 175.523 176.300 0.116 0.000 1.246 71 D CA -0.605 53.458 54.000 0.104 0.000 0.795 71 D CB 0.563 41.429 40.800 0.111 0.000 1.369 71 D HN 0.009 nan 8.370 nan 0.000 0.425 72 L N 1.154 122.454 121.223 0.128 0.000 2.467 72 L HA 0.454 4.794 4.340 -0.000 0.000 0.270 72 L C 0.765 177.736 176.870 0.170 0.000 1.205 72 L CA 0.302 55.238 54.840 0.159 0.000 0.828 72 L CB 0.723 42.880 42.059 0.163 0.000 1.101 72 L HN 0.554 nan 8.230 nan 0.000 0.479 73 S N 0.396 116.223 115.700 0.212 0.000 2.688 73 S HA 0.575 5.045 4.470 -0.000 0.000 0.275 73 S C 0.308 175.094 174.600 0.310 0.000 1.175 73 S CA -0.232 58.095 58.200 0.211 0.000 0.818 73 S CB 1.263 64.558 63.200 0.157 0.000 1.157 73 S HN 0.599 nan 8.310 nan 0.000 0.482 74 A N 0.528 123.529 122.820 0.301 0.000 2.070 74 A HA 0.088 4.408 4.320 -0.000 0.000 0.220 74 A C 1.588 179.413 177.584 0.402 0.000 1.159 74 A CA 1.032 53.325 52.037 0.425 0.000 0.656 74 A CB -0.518 18.702 19.000 0.366 0.000 0.800 74 A HN 0.592 nan 8.150 nan 0.000 0.453 75 K N -0.239 120.279 120.400 0.196 0.000 2.358 75 K HA 0.239 4.559 4.320 -0.000 0.000 0.200 75 K C -0.458 176.099 176.600 -0.071 0.000 1.030 75 K CA 0.220 56.505 56.287 -0.004 0.000 1.097 75 K CB 0.681 33.167 32.500 -0.023 0.000 0.862 75 K HN 0.234 nan 8.250 nan 0.000 0.534 76 S N 0.827 116.590 115.700 0.105 0.000 2.652 76 S HA 0.172 4.642 4.470 -0.000 0.000 0.252 76 S C -0.277 174.520 174.600 0.329 0.000 1.219 76 S CA -0.705 57.557 58.200 0.103 0.000 1.151 76 S CB 0.244 63.506 63.200 0.103 0.000 1.080 76 S HN 0.209 nan 8.310 nan 0.000 0.481 77 W N 1.978 123.316 121.300 0.064 0.000 3.047 77 W HA 0.282 4.942 4.660 -0.000 0.000 0.250 77 W C 1.189 177.745 176.519 0.061 0.000 1.314 77 W CA -0.232 57.157 57.345 0.073 0.000 1.540 77 W CB -0.469 29.037 29.460 0.076 0.000 1.127 77 W HN 0.494 nan 8.180 nan 0.000 0.679 78 T N -0.111 114.591 114.554 0.248 0.000 3.012 78 T HA 0.511 4.861 4.350 -0.000 0.000 0.330 78 T C -1.437 173.333 174.700 0.115 0.000 1.321 78 T CA -0.470 61.724 62.100 0.157 0.000 1.067 78 T CB 0.859 69.805 68.868 0.130 0.000 1.235 78 T HN -0.190 nan 8.240 nan 0.000 0.479 79 V N 2.405 122.375 119.914 0.093 0.000 2.971 79 V HA 0.760 4.880 4.120 -0.000 0.000 0.309 79 V C -0.741 175.381 176.094 0.046 0.000 1.130 79 V CA -1.242 61.106 62.300 0.079 0.000 0.964 79 V CB 2.145 34.020 31.823 0.087 0.000 1.029 79 V HN 0.801 nan 8.190 nan 0.000 0.427 80 M N 3.598 123.229 119.600 0.052 0.000 2.180 80 M HA 0.548 5.028 4.480 -0.000 0.000 0.358 80 M C -0.035 176.245 176.300 -0.034 0.000 1.233 80 M CA 0.126 55.391 55.300 -0.057 0.000 1.114 80 M CB 0.703 33.245 32.600 -0.097 0.000 1.594 80 M HN 0.738 nan 8.290 nan 0.000 0.467 81 R N 2.793 123.185 120.500 -0.181 0.000 2.387 81 R HA 0.613 4.953 4.340 -0.000 0.000 0.314 81 R C -1.313 174.931 176.300 -0.094 0.000 0.958 81 R CA -0.444 55.571 56.100 -0.141 0.000 0.846 81 R CB 1.337 31.440 30.300 -0.328 0.000 1.147 81 R HN 0.372 nan 8.270 nan 0.000 0.447 82 F N 0.373 120.392 119.950 0.116 0.000 2.443 82 F HA 0.415 4.942 4.527 -0.000 0.000 0.335 82 F C 0.397 176.420 175.800 0.372 0.000 1.104 82 F CA -0.549 57.598 58.000 0.245 0.000 1.013 82 F CB 2.128 41.326 39.000 0.329 0.000 1.136 82 F HN 0.272 nan 8.300 nan 0.000 0.470 83 S N 1.562 117.562 115.700 0.500 0.000 2.619 83 S HA 0.393 4.863 4.470 -0.000 0.000 0.280 83 S C -0.994 173.768 174.600 0.270 0.000 1.150 83 S CA -0.953 57.431 58.200 0.308 0.000 0.978 83 S CB 1.511 64.796 63.200 0.142 0.000 1.041 83 S HN 0.529 nan 8.310 nan 0.000 0.485 84 E N 1.433 121.695 120.200 0.103 0.000 2.166 84 E HA 0.639 4.989 4.350 -0.000 0.000 0.275 84 E C -0.475 176.095 176.600 -0.051 0.000 0.941 84 E CA -0.440 55.937 56.400 -0.038 0.000 0.784 84 E CB 1.868 31.438 29.700 -0.216 0.000 1.115 84 E HN 0.429 nan 8.360 nan 0.000 0.399 85 T N 1.559 116.078 114.554 -0.059 0.000 2.853 85 T HA 0.259 4.609 4.350 -0.000 0.000 0.311 85 T C -0.690 173.965 174.700 -0.075 0.000 1.307 85 T CA -0.467 61.587 62.100 -0.076 0.000 1.019 85 T CB 1.396 70.203 68.868 -0.102 0.000 1.264 85 T HN 0.511 nan 8.240 nan 0.000 0.497 86 E N 0.832 120.987 120.200 -0.076 0.000 2.759 86 E HA 0.089 4.439 4.350 -0.000 0.000 0.220 86 E C 0.958 177.515 176.600 -0.072 0.000 0.974 86 E CA -0.102 56.259 56.400 -0.066 0.000 1.148 86 E CB 0.745 30.411 29.700 -0.056 0.000 1.059 86 E HN 0.490 nan 8.360 nan 0.000 0.493 87 Q N 1.140 120.884 119.800 -0.094 0.000 2.297 87 Q HA -0.080 4.260 4.340 -0.000 0.000 0.208 87 Q C 0.994 176.930 176.000 -0.107 0.000 0.981 87 Q CA 1.345 57.088 55.803 -0.099 0.000 0.876 87 Q CB 0.096 28.761 28.738 -0.121 0.000 0.921 87 Q HN 0.080 nan 8.270 nan 0.000 0.446 88 N N -1.365 117.259 118.700 -0.127 0.000 2.251 88 N HA 0.199 4.939 4.740 -0.000 0.000 0.217 88 N C 0.253 175.736 175.510 -0.046 0.000 1.124 88 N CA 0.747 53.732 53.050 -0.108 0.000 0.843 88 N CB 1.249 39.619 38.487 -0.194 0.000 1.024 88 N HN 0.368 nan 8.380 nan 0.000 0.501 89 G N 1.286 110.061 108.800 -0.042 0.000 2.213 89 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.226 89 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.226 89 G C 0.052 174.939 174.900 -0.022 0.000 0.992 89 G CA 0.395 45.479 45.100 -0.026 0.000 0.632 89 G HN 0.531 nan 8.290 nan 0.000 0.511 90 K N -1.087 119.300 120.400 -0.022 0.000 2.607 90 K HA 0.703 5.023 4.320 -0.000 0.000 0.287 90 K C -1.009 175.581 176.600 -0.017 0.000 0.996 90 K CA -1.204 55.074 56.287 -0.015 0.000 0.876 90 K CB 1.224 33.723 32.500 -0.002 0.000 1.496 90 K HN 0.647 nan 8.250 nan 0.000 0.415 91 L N 1.656 122.868 121.223 -0.018 0.000 2.455 91 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 91 L C -0.834 176.041 176.870 0.008 0.000 1.174 91 L CA 1.127 55.952 54.840 -0.025 0.000 0.869 91 L CB 0.108 42.140 42.059 -0.045 0.000 1.130 91 L HN 0.675 nan 8.230 nan 0.000 0.474 92 E N 4.095 124.302 120.200 0.012 0.000 2.317 92 E HA 0.236 4.586 4.350 -0.000 0.000 0.270 92 E C -1.789 174.891 176.600 0.134 0.000 0.885 92 E CA -0.634 55.806 56.400 0.067 0.000 0.760 92 E CB 1.665 31.384 29.700 0.031 0.000 1.227 92 E HN 0.560 nan 8.360 nan 0.000 0.434 93 W N 5.167 126.459 121.300 -0.013 0.000 2.338 93 W HA 0.382 5.042 4.660 -0.000 0.000 0.315 93 W C -1.640 174.891 176.519 0.019 0.000 1.005 93 W CA -1.061 56.289 57.345 0.009 0.000 1.380 93 W CB 0.259 29.738 29.460 0.030 0.000 1.235 93 W HN 0.418 nan 8.180 nan 0.000 0.409 94 L N 7.706 129.083 121.223 0.256 0.000 2.265 94 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 94 L C 0.084 177.002 176.870 0.080 0.000 1.058 94 L CA -0.526 54.385 54.840 0.118 0.000 0.809 94 L CB 0.759 42.738 42.059 -0.133 0.000 1.179 94 L HN 0.138 nan 8.230 nan 0.000 0.429 95 I N 4.209 124.764 120.570 -0.025 0.000 2.406 95 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 95 I C -0.207 175.809 176.117 -0.168 0.000 0.999 95 I CA -0.517 60.611 61.300 -0.286 0.000 1.124 95 I CB 1.927 39.573 38.000 -0.589 0.000 1.289 95 I HN 0.606 nan 8.210 nan 0.000 0.441 96 R N 5.846 126.235 120.500 -0.185 0.000 2.532 96 R HA 0.368 4.708 4.340 -0.000 0.000 0.297 96 R C -0.866 175.373 176.300 -0.101 0.000 0.984 96 R CA -0.840 55.178 56.100 -0.137 0.000 0.884 96 R CB 1.859 32.059 30.300 -0.167 0.000 1.182 96 R HN 0.573 nan 8.270 nan 0.000 0.442 97 K N 3.147 123.548 120.400 0.001 0.000 2.339 97 K HA 0.040 4.360 4.320 -0.000 0.000 0.286 97 K C -1.089 175.589 176.600 0.130 0.000 1.050 97 K CA -0.113 56.199 56.287 0.043 0.000 0.956 97 K CB 0.765 33.297 32.500 0.053 0.000 0.990 97 K HN 0.480 nan 8.250 nan 0.000 0.475 98 D N 2.404 122.854 120.400 0.083 0.000 2.342 98 D HA 0.721 5.360 4.640 -0.000 0.000 0.243 98 D C -0.643 175.713 176.300 0.092 0.000 1.019 98 D CA -0.032 54.033 54.000 0.108 0.000 0.864 98 D CB 1.835 42.683 40.800 0.080 0.000 1.315 98 D HN 0.726 nan 8.370 nan 0.000 0.468 99 G N 0.458 109.304 108.800 0.076 0.000 2.313 99 G HA2 0.169 4.129 3.960 -0.000 0.000 0.296 99 G HA3 0.169 4.129 3.960 -0.000 0.000 0.296 99 G C -0.863 174.031 174.900 -0.010 0.000 1.356 99 G CA -0.495 44.641 45.100 0.059 0.000 0.833 99 G HN 0.685 nan 8.290 nan 0.000 0.552 100 C N 1.048 120.316 119.300 -0.053 0.000 2.502 100 C HA 0.289 4.749 4.460 -0.000 0.000 0.404 100 C C 2.045 176.928 174.990 -0.178 0.000 1.409 100 C CA 0.396 59.301 59.018 -0.189 0.000 1.648 100 C CB -0.680 26.812 27.740 -0.414 0.000 2.571 100 C HN 0.566 nan 8.230 nan 0.000 0.601 101 M N 4.653 124.090 119.600 -0.272 0.000 2.502 101 M HA 0.108 4.588 4.480 -0.000 0.000 0.243 101 M C 0.987 177.266 176.300 -0.036 0.000 1.130 101 M CA 0.536 55.684 55.300 -0.253 0.000 1.055 101 M CB -1.026 31.209 32.600 -0.607 0.000 1.457 101 M HN 0.829 nan 8.290 nan 0.000 0.488 102 H N -0.270 118.775 119.070 -0.042 0.000 2.592 102 H HA -0.145 4.410 4.556 -0.000 0.000 0.323 102 H C 0.078 175.492 175.328 0.143 0.000 1.117 102 H CA 0.207 56.281 56.048 0.044 0.000 1.120 102 H CB -1.900 27.899 29.762 0.062 0.000 1.561 102 H HN 0.391 nan 8.280 nan 0.000 0.409 103 C N 0.948 120.325 119.300 0.129 0.000 2.634 103 C HA -0.033 4.427 4.460 -0.000 0.000 0.417 103 C C 2.381 177.488 174.990 0.195 0.000 1.334 103 C CA 0.058 59.168 59.018 0.153 0.000 1.829 103 C CB 0.804 28.643 27.740 0.165 0.000 2.665 103 C HN 0.708 nan 8.230 nan 0.000 0.614 104 E N 1.102 121.400 120.200 0.165 0.000 2.150 104 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 104 E C 0.359 177.025 176.600 0.110 0.000 0.985 104 E CA 1.432 57.938 56.400 0.177 0.000 0.814 104 E CB -0.027 29.737 29.700 0.107 0.000 0.752 104 E HN 0.727 nan 8.360 nan 0.000 0.466 105 D N 0.623 121.076 120.400 0.088 0.000 2.434 105 D HA 0.196 4.836 4.640 -0.000 0.000 0.275 105 D C -2.621 173.725 176.300 0.077 0.000 1.172 105 D CA -2.548 51.490 54.000 0.065 0.000 0.916 105 D CB 0.996 41.823 40.800 0.046 0.000 1.041 105 D HN 0.010 nan 8.370 nan 0.000 0.501 106 P HA 0.194 nan 4.420 nan 0.000 0.276 106 P C 1.026 178.370 177.300 0.073 0.000 1.253 106 P CA -0.248 62.903 63.100 0.086 0.000 0.766 106 P CB 1.617 33.361 31.700 0.073 0.000 0.845 107 G N 2.546 111.400 108.800 0.089 0.000 2.448 107 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.218 107 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.218 107 G C 1.577 176.525 174.900 0.081 0.000 1.135 107 G CA 0.736 45.880 45.100 0.072 0.000 0.784 107 G HN 0.650 nan 8.290 nan 0.000 0.543 108 C N -0.143 119.223 119.300 0.110 0.000 2.436 108 C HA 0.119 4.579 4.460 -0.000 0.000 0.277 108 C C 2.617 177.661 174.990 0.090 0.000 1.241 108 C CA 0.685 59.781 59.018 0.129 0.000 1.721 108 C CB -1.347 26.517 27.740 0.207 0.000 2.043 108 C HN 0.296 nan 8.230 nan 0.000 0.472 109 L N 1.251 122.523 121.223 0.081 0.000 2.083 109 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 109 L C 2.958 179.827 176.870 -0.001 0.000 1.083 109 L CA 2.107 56.972 54.840 0.042 0.000 0.752 109 L CB -0.599 41.483 42.059 0.038 0.000 0.899 109 L HN 0.455 nan 8.230 nan 0.000 0.433 110 K N -0.400 119.996 120.400 -0.007 0.000 2.097 110 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 110 K C 1.845 178.373 176.600 -0.120 0.000 1.049 110 K CA 1.277 57.531 56.287 -0.055 0.000 0.933 110 K CB -0.090 32.385 32.500 -0.042 0.000 0.717 110 K HN 0.458 nan 8.250 nan 0.000 0.442 111 A N 0.526 123.301 122.820 -0.075 0.000 2.021 111 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 111 A C 0.968 178.558 177.584 0.010 0.000 1.163 111 A CA 0.310 52.274 52.037 -0.122 0.000 0.676 111 A CB -0.557 18.489 19.000 0.076 0.000 0.818 111 A HN 0.516 nan 8.150 nan 0.000 0.453 112 C N 2.259 121.577 119.300 0.030 0.000 2.590 112 C HA 0.284 4.744 4.460 -0.000 0.000 0.411 112 C C -0.588 174.399 174.990 -0.005 0.000 1.420 112 C CA -0.547 58.483 59.018 0.021 0.000 1.643 112 C CB 0.318 28.034 27.740 -0.039 0.000 2.528 112 C HN 0.472 nan 8.230 nan 0.000 0.606 113 P HA 0.074 nan 4.420 nan 0.000 0.261 113 P C 0.101 177.364 177.300 -0.063 0.000 1.268 113 P CA 0.427 63.516 63.100 -0.018 0.000 0.833 113 P CB 0.262 31.966 31.700 0.005 0.000 1.231 114 S N 0.485 116.131 115.700 -0.090 0.000 2.438 114 S HA 0.597 5.067 4.470 -0.000 0.000 0.316 114 S C 0.179 174.738 174.600 -0.068 0.000 1.084 114 S CA -0.627 57.522 58.200 -0.086 0.000 1.107 114 S CB 0.058 63.190 63.200 -0.113 0.000 0.981 114 S HN 0.218 nan 8.310 nan 0.000 0.466 115 A N 3.611 126.399 122.820 -0.053 0.000 2.561 115 A HA 0.449 4.769 4.320 -0.000 0.000 0.251 115 A C 1.574 179.131 177.584 -0.045 0.000 1.062 115 A CA 0.567 52.577 52.037 -0.045 0.000 0.761 115 A CB -1.163 17.815 19.000 -0.037 0.000 0.986 115 A HN 2.113 nan 8.150 nan 0.000 0.510 116 G N 1.149 109.923 108.800 -0.044 0.000 2.184 116 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.264 116 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.264 116 G C 1.131 176.008 174.900 -0.039 0.000 0.975 116 G CA 1.087 46.163 45.100 -0.040 0.000 0.642 116 G HN 2.026 nan 8.290 nan 0.000 0.536 117 A N -0.742 122.044 122.820 -0.056 0.000 2.015 117 A HA 0.536 4.856 4.320 -0.000 0.000 0.219 117 A C 1.114 178.676 177.584 -0.036 0.000 1.163 117 A CA 1.427 53.416 52.037 -0.079 0.000 0.646 117 A CB 0.018 18.933 19.000 -0.142 0.000 0.806 117 A HN 0.883 nan 8.150 nan 0.000 0.448 118 I N 0.413 120.983 120.570 0.000 0.000 2.533 118 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 118 I C -0.799 175.332 176.117 0.023 0.000 1.056 118 I CA -0.767 60.593 61.300 0.100 0.000 1.057 118 I CB 2.056 40.138 38.000 0.137 0.000 1.240 118 I HN 0.305 nan 8.210 nan 0.000 0.423 119 I N 2.140 122.705 120.570 -0.007 0.000 3.042 119 I HA 0.615 4.785 4.170 -0.000 0.000 0.310 119 I C -1.180 174.847 176.117 -0.150 0.000 1.117 119 I CA -0.779 60.447 61.300 -0.123 0.000 1.003 119 I CB 2.281 40.130 38.000 -0.252 0.000 1.228 119 I HN 0.603 nan 8.210 nan 0.000 0.443 120 Q N 2.578 122.269 119.800 -0.181 0.000 2.310 120 Q HA 0.449 4.789 4.340 -0.000 0.000 0.270 120 Q C -2.039 173.858 176.000 -0.172 0.000 1.025 120 Q CA -0.631 55.104 55.803 -0.112 0.000 0.772 120 Q CB 1.901 30.621 28.738 -0.031 0.000 1.253 120 Q HN 0.699 nan 8.270 nan 0.000 0.450 121 Y N 1.068 121.352 120.300 -0.026 0.000 2.300 121 Y HA 0.289 4.839 4.550 -0.000 0.000 0.328 121 Y C 1.331 177.194 175.900 -0.060 0.000 1.270 121 Y CA 0.427 58.506 58.100 -0.035 0.000 1.352 121 Y CB 1.126 39.563 38.460 -0.038 0.000 1.286 121 Y HN 0.873 nan 8.280 nan 0.000 0.536 122 A N 1.589 124.489 122.820 0.134 0.000 1.986 122 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 122 A C 1.774 179.351 177.584 -0.012 0.000 1.171 122 A CA 2.005 54.068 52.037 0.043 0.000 0.640 122 A CB -0.820 18.206 19.000 0.043 0.000 0.811 122 A HN 0.861 nan 8.150 nan 0.000 0.451 123 N N -1.227 117.464 118.700 -0.014 0.000 2.461 123 N HA 0.217 4.957 4.740 -0.000 0.000 0.188 123 N C 1.014 176.381 175.510 -0.237 0.000 1.134 123 N CA 1.410 54.404 53.050 -0.094 0.000 0.878 123 N CB -0.255 38.184 38.487 -0.080 0.000 0.972 123 N HN 0.825 nan 8.380 nan 0.000 0.456 124 G N -0.161 108.461 108.800 -0.297 0.000 2.201 124 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.212 124 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.212 124 G C -0.143 174.521 174.900 -0.393 0.000 0.994 124 G CA -0.042 44.598 45.100 -0.766 0.000 0.644 124 G HN 0.338 nan 8.290 nan 0.000 0.508 125 I N 1.758 122.260 120.570 -0.113 0.000 2.496 125 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 125 I C 0.477 176.745 176.117 0.252 0.000 1.080 125 I CA -0.387 60.944 61.300 0.052 0.000 1.404 125 I CB 1.407 39.412 38.000 0.008 0.000 1.403 125 I HN -0.105 nan 8.210 nan 0.000 0.539 126 V N 5.891 126.034 119.914 0.382 0.000 2.370 126 V HA 0.354 4.474 4.120 -0.000 0.000 0.283 126 V C -0.381 175.756 176.094 0.071 0.000 1.023 126 V CA -0.318 62.071 62.300 0.149 0.000 0.857 126 V CB 1.632 33.467 31.823 0.021 0.000 0.985 126 V HN 0.659 nan 8.190 nan 0.000 0.443 127 D N 2.772 123.200 120.400 0.046 0.000 2.547 127 D HA 0.542 5.182 4.640 -0.000 0.000 0.231 127 D C -1.278 175.073 176.300 0.085 0.000 1.099 127 D CA -0.457 53.541 54.000 -0.003 0.000 0.901 127 D CB 1.831 42.750 40.800 0.200 0.000 1.478 127 D HN 0.162 nan 8.370 nan 0.000 0.471 128 F N 1.265 121.202 119.950 -0.022 0.000 2.411 128 F HA 0.350 4.877 4.527 -0.000 0.000 0.350 128 F C 0.702 176.486 175.800 -0.027 0.000 1.114 128 F CA -0.533 57.428 58.000 -0.066 0.000 1.135 128 F CB 1.137 40.049 39.000 -0.146 0.000 1.120 128 F HN 0.126 nan 8.300 nan 0.000 0.495 129 Q N 2.262 122.152 119.800 0.150 0.000 2.509 129 Q HA 0.188 4.528 4.340 -0.000 0.000 0.230 129 Q C 0.989 177.010 176.000 0.034 0.000 1.089 129 Q CA -0.218 55.637 55.803 0.086 0.000 0.901 129 Q CB 0.980 29.745 28.738 0.046 0.000 1.208 129 Q HN 0.696 nan 8.270 nan 0.000 0.529 130 S N 2.027 117.758 115.700 0.052 0.000 2.420 130 S HA -0.254 4.216 4.470 -0.000 0.000 0.237 130 S C 1.627 176.223 174.600 -0.007 0.000 1.023 130 S CA 1.770 59.968 58.200 -0.004 0.000 0.991 130 S CB -0.054 63.199 63.200 0.088 0.000 0.792 130 S HN 0.766 nan 8.310 nan 0.000 0.488 131 E N 1.674 121.885 120.200 0.019 0.000 2.209 131 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 131 E C 1.000 177.589 176.600 -0.018 0.000 0.993 131 E CA 1.192 57.597 56.400 0.009 0.000 0.819 131 E CB -0.294 29.417 29.700 0.018 0.000 0.745 131 E HN 0.424 nan 8.360 nan 0.000 0.477 132 N N 0.203 118.882 118.700 -0.035 0.000 2.280 132 N HA 0.037 4.777 4.740 -0.000 0.000 0.192 132 N C -0.254 175.201 175.510 -0.092 0.000 1.109 132 N CA 0.067 53.084 53.050 -0.055 0.000 0.855 132 N CB 0.298 38.754 38.487 -0.050 0.000 0.974 132 N HN 0.160 nan 8.380 nan 0.000 0.482 133 C N 2.158 121.387 119.300 -0.119 0.000 2.585 133 C HA 0.283 4.743 4.460 -0.000 0.000 0.406 133 C C 2.003 176.909 174.990 -0.141 0.000 1.312 133 C CA -0.668 58.244 59.018 -0.176 0.000 1.924 133 C CB -1.065 26.523 27.740 -0.254 0.000 2.578 133 C HN 0.469 nan 8.230 nan 0.000 0.580 134 I N 3.505 123.983 120.570 -0.153 0.000 3.956 134 I HA 0.366 4.536 4.170 -0.000 0.000 0.333 134 I C 1.364 177.404 176.117 -0.128 0.000 1.302 134 I CA 0.562 61.786 61.300 -0.126 0.000 1.122 134 I CB -0.478 37.446 38.000 -0.127 0.000 1.013 134 I HN 0.858 nan 8.210 nan 0.000 0.405 135 G N 2.255 110.963 108.800 -0.154 0.000 2.176 135 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.252 135 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.252 135 G C 0.916 175.745 174.900 -0.118 0.000 1.024 135 G CA 0.463 45.486 45.100 -0.127 0.000 0.755 135 G HN 0.808 nan 8.290 nan 0.000 0.507 136 C N -1.834 117.357 119.300 -0.182 0.000 2.446 136 C HA 0.484 4.944 4.460 -0.000 0.000 0.279 136 C C 2.637 177.585 174.990 -0.070 0.000 1.366 136 C CA 1.129 60.022 59.018 -0.208 0.000 1.763 136 C CB -0.833 26.581 27.740 -0.543 0.000 1.929 136 C HN 2.416 nan 8.230 nan 0.000 0.509 137 G N -0.827 107.941 108.800 -0.053 0.000 2.159 137 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.256 137 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.256 137 G C 0.369 175.393 174.900 0.207 0.000 0.977 137 G CA 0.570 45.702 45.100 0.054 0.000 0.652 137 G HN 0.491 nan 8.290 nan 0.000 0.531 138 Y N 0.418 120.751 120.300 0.055 0.000 2.207 138 Y HA -0.200 4.350 4.550 -0.000 0.000 0.287 138 Y C 3.278 179.249 175.900 0.118 0.000 1.156 138 Y CA 1.160 59.349 58.100 0.148 0.000 1.182 138 Y CB -1.386 37.211 38.460 0.227 0.000 0.979 138 Y HN 0.806 nan 8.280 nan 0.000 0.521 139 C N -1.016 118.407 119.300 0.206 0.000 2.419 139 C HA -0.103 4.357 4.460 -0.000 0.000 0.281 139 C C 2.576 177.649 174.990 0.139 0.000 1.336 139 C CA 0.029 59.125 59.018 0.131 0.000 1.770 139 C CB -1.767 25.987 27.740 0.023 0.000 1.929 139 C HN 0.446 nan 8.230 nan 0.000 0.509 140 I N 2.090 122.736 120.570 0.128 0.000 2.315 140 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 140 I C 2.999 179.187 176.117 0.118 0.000 1.117 140 I CA 1.676 63.049 61.300 0.121 0.000 1.404 140 I CB -0.449 37.613 38.000 0.103 0.000 1.071 140 I HN 0.392 nan 8.210 nan 0.000 0.419 141 A N 0.572 123.468 122.820 0.126 0.000 1.975 141 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 141 A C 2.383 180.036 177.584 0.115 0.000 1.170 141 A CA 1.227 53.325 52.037 0.101 0.000 0.656 141 A CB -1.049 17.996 19.000 0.074 0.000 0.821 141 A HN 0.423 nan 8.150 nan 0.000 0.449 142 G N -1.030 107.861 108.800 0.152 0.000 2.448 142 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.218 142 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.218 142 G C 0.850 175.811 174.900 0.102 0.000 1.135 142 G CA 0.903 46.084 45.100 0.135 0.000 0.784 142 G HN 0.558 nan 8.290 nan 0.000 0.543 143 C N 1.958 121.328 119.300 0.116 0.000 2.627 143 C HA 0.433 4.893 4.460 -0.000 0.000 0.404 143 C C -0.542 174.487 174.990 0.066 0.000 1.340 143 C CA -1.576 57.519 59.018 0.128 0.000 1.758 143 C CB 0.969 28.811 27.740 0.170 0.000 2.501 143 C HN 0.218 nan 8.230 nan 0.000 0.588 144 P HA 0.046 nan 4.420 nan 0.000 0.233 144 P C 0.353 177.410 177.300 -0.406 0.000 1.167 144 P CA 1.229 64.166 63.100 -0.272 0.000 0.770 144 P CB -0.015 31.399 31.700 -0.476 0.000 0.837 145 F N -2.193 117.815 119.950 0.097 0.000 2.678 145 F HA 0.276 4.803 4.527 -0.000 0.000 0.305 145 F C 0.599 176.458 175.800 0.099 0.000 1.090 145 F CA -0.503 57.561 58.000 0.107 0.000 1.272 145 F CB -0.771 38.297 39.000 0.114 0.000 1.060 145 F HN -0.194 nan 8.300 nan 0.000 0.576 146 N N 1.511 120.336 118.700 0.209 0.000 2.671 146 N HA -0.203 4.537 4.740 -0.000 0.000 0.261 146 N C 0.310 175.928 175.510 0.180 0.000 1.053 146 N CA 0.325 53.475 53.050 0.167 0.000 0.732 146 N CB -0.931 37.641 38.487 0.141 0.000 0.887 146 N HN 0.216 nan 8.380 nan 0.000 0.546 147 I N -0.189 120.490 120.570 0.181 0.000 3.194 147 I HA 0.199 4.369 4.170 -0.000 0.000 0.271 147 I C -1.246 174.956 176.117 0.142 0.000 1.150 147 I CA 0.279 61.668 61.300 0.148 0.000 1.440 147 I CB -1.847 36.220 38.000 0.111 0.000 1.276 147 I HN 0.165 nan 8.210 nan 0.000 0.457 148 P HA 0.076 nan 4.420 nan 0.000 0.266 148 P C -0.298 177.099 177.300 0.161 0.000 1.195 148 P CA 0.431 63.658 63.100 0.213 0.000 0.768 148 P CB 0.462 32.295 31.700 0.223 0.000 0.838 149 R N 2.525 123.129 120.500 0.174 0.000 2.574 149 R HA 0.435 4.775 4.340 -0.000 0.000 0.288 149 R C -0.611 175.789 176.300 0.165 0.000 1.004 149 R CA -0.888 55.312 56.100 0.167 0.000 0.895 149 R CB 1.258 31.680 30.300 0.203 0.000 1.191 149 R HN 0.476 nan 8.270 nan 0.000 0.444 150 L N 2.256 123.551 121.223 0.121 0.000 2.349 150 L HA 0.241 4.581 4.340 -0.000 0.000 0.275 150 L C 0.633 177.605 176.870 0.171 0.000 1.115 150 L CA -0.435 54.468 54.840 0.105 0.000 0.820 150 L CB 0.498 42.591 42.059 0.057 0.000 1.135 150 L HN 0.412 nan 8.230 nan 0.000 0.445 151 N N 2.379 121.217 118.700 0.229 0.000 2.414 151 N HA 0.072 4.812 4.740 -0.000 0.000 0.256 151 N C 0.765 176.367 175.510 0.153 0.000 1.029 151 N CA -0.428 52.769 53.050 0.245 0.000 0.948 151 N CB 1.066 39.791 38.487 0.396 0.000 1.102 151 N HN 0.540 nan 8.380 nan 0.000 0.496 152 K N 2.467 122.934 120.400 0.111 0.000 2.209 152 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 152 K C 0.498 177.141 176.600 0.071 0.000 1.048 152 K CA 1.313 57.647 56.287 0.078 0.000 0.940 152 K CB 0.080 32.618 32.500 0.064 0.000 0.729 152 K HN 0.545 nan 8.250 nan 0.000 0.451 153 E N 1.064 121.312 120.200 0.080 0.000 2.427 153 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 153 E C 0.144 176.789 176.600 0.074 0.000 1.028 153 E CA 1.123 57.562 56.400 0.065 0.000 0.864 153 E CB 0.160 29.892 29.700 0.053 0.000 0.813 153 E HN 0.678 nan 8.360 nan 0.000 0.514 154 D N -2.182 118.281 120.400 0.104 0.000 2.523 154 D HA -0.012 4.628 4.640 -0.000 0.000 0.269 154 D C -0.274 176.074 176.300 0.079 0.000 1.374 154 D CA -0.377 53.684 54.000 0.101 0.000 0.820 154 D CB -0.240 40.648 40.800 0.146 0.000 1.211 154 D HN -0.175 nan 8.370 nan 0.000 0.502 155 N N 0.754 119.495 118.700 0.068 0.000 2.735 155 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 155 N C -0.761 174.736 175.510 -0.022 0.000 1.083 155 N CA 0.762 53.826 53.050 0.024 0.000 0.703 155 N CB -1.031 37.458 38.487 0.002 0.000 1.005 155 N HN 0.566 nan 8.380 nan 0.000 0.550 156 R N -0.678 119.814 120.500 -0.014 0.000 2.795 156 R HA 0.649 4.989 4.340 -0.000 0.000 0.275 156 R C 0.089 176.187 176.300 -0.337 0.000 0.981 156 R CA -0.962 55.014 56.100 -0.208 0.000 0.917 156 R CB 1.932 32.080 30.300 -0.253 0.000 1.202 156 R HN 0.015 nan 8.270 nan 0.000 0.469 157 V N -0.616 118.985 119.914 -0.523 0.000 2.743 157 V HA 0.615 4.735 4.120 -0.000 0.000 0.301 157 V C -0.921 174.832 176.094 -0.567 0.000 1.057 157 V CA -0.477 61.580 62.300 -0.407 0.000 1.006 157 V CB 0.714 32.284 31.823 -0.422 0.000 1.024 157 V HN 0.602 nan 8.190 nan 0.000 0.473 158 Y N 1.896 122.324 120.300 0.214 0.000 2.588 158 Y HA 0.816 5.366 4.550 -0.000 0.000 0.343 158 Y C 0.045 175.832 175.900 -0.188 0.000 1.065 158 Y CA -0.870 57.289 58.100 0.099 0.000 1.038 158 Y CB 2.406 40.950 38.460 0.141 0.000 1.297 158 Y HN 0.985 nan 8.280 nan 0.000 0.467 159 K N -0.989 119.005 120.400 -0.676 0.000 2.680 159 K HA 0.528 4.848 4.320 -0.000 0.000 0.295 159 K C -1.520 174.496 176.600 -0.972 0.000 1.052 159 K CA -1.002 54.856 56.287 -0.715 0.000 0.863 159 K CB 1.057 33.309 32.500 -0.414 0.000 1.549 159 K HN 0.743 nan 8.250 nan 0.000 0.391 160 C N 2.224 121.306 119.300 -0.364 0.000 2.590 160 C HA 0.159 4.619 4.460 -0.000 0.000 0.411 160 C C 1.547 176.494 174.990 -0.072 0.000 1.420 160 C CA 1.014 60.008 59.018 -0.039 0.000 1.643 160 C CB -0.821 26.993 27.740 0.124 0.000 2.528 160 C HN 0.776 nan 8.230 nan 0.000 0.606 161 T N 3.762 118.331 114.554 0.024 0.000 3.069 161 T HA 0.148 4.498 4.350 -0.000 0.000 0.252 161 T C 1.050 175.784 174.700 0.056 0.000 1.053 161 T CA 0.248 62.380 62.100 0.053 0.000 0.964 161 T CB -0.349 68.562 68.868 0.071 0.000 1.005 161 T HN 1.160 nan 8.240 nan 0.000 0.532 162 L N 0.453 121.690 121.223 0.023 0.000 3.843 162 L HA -0.233 4.107 4.340 -0.000 0.000 0.411 162 L C 0.253 177.045 176.870 -0.130 0.000 1.205 162 L CA -0.114 54.613 54.840 -0.188 0.000 0.945 162 L CB -2.111 39.590 42.059 -0.596 0.000 1.929 162 L HN 0.644 nan 8.230 nan 0.000 0.934 163 C N -1.528 117.773 119.300 0.001 0.000 3.899 163 C HA -0.189 4.271 4.460 -0.000 0.000 0.297 163 C C 2.122 177.098 174.990 -0.024 0.000 1.371 163 C CA 0.631 59.665 59.018 0.027 0.000 2.088 163 C CB -2.395 25.251 27.740 -0.156 0.000 1.346 163 C HN 0.684 nan 8.230 nan 0.000 0.658 164 V N 1.844 121.759 119.914 0.002 0.000 2.453 164 V HA -0.220 3.900 4.120 -0.000 0.000 0.252 164 V C 2.283 178.359 176.094 -0.030 0.000 1.068 164 V CA 2.849 65.110 62.300 -0.065 0.000 1.070 164 V CB -0.118 31.667 31.823 -0.063 0.000 0.664 164 V HN 0.867 nan 8.190 nan 0.000 0.461 165 D N -0.876 119.579 120.400 0.091 0.000 2.312 165 D HA -0.179 4.461 4.640 -0.000 0.000 0.211 165 D C 2.078 178.450 176.300 0.119 0.000 0.964 165 D CA 1.059 55.142 54.000 0.138 0.000 0.877 165 D CB -0.302 40.645 40.800 0.245 0.000 0.924 165 D HN 0.490 nan 8.370 nan 0.000 0.515 166 R N 0.175 120.690 120.500 0.025 0.000 2.103 166 R HA 0.145 4.485 4.340 -0.000 0.000 0.212 166 R C 2.550 178.767 176.300 -0.138 0.000 1.107 166 R CA 0.366 56.390 56.100 -0.126 0.000 1.025 166 R CB -0.162 29.908 30.300 -0.384 0.000 0.929 166 R HN -0.005 nan 8.270 nan 0.000 0.456 167 V N 0.968 120.789 119.914 -0.157 0.000 2.392 167 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 167 V C 1.998 178.045 176.094 -0.079 0.000 1.059 167 V CA 1.941 64.171 62.300 -0.117 0.000 1.051 167 V CB -0.378 31.386 31.823 -0.099 0.000 0.658 167 V HN 0.287 nan 8.190 nan 0.000 0.455 168 S N 0.228 115.869 115.700 -0.099 0.000 2.419 168 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 168 S C 1.549 176.117 174.600 -0.054 0.000 1.019 168 S CA 1.640 59.781 58.200 -0.100 0.000 0.982 168 S CB -0.121 63.009 63.200 -0.117 0.000 0.789 168 S HN 0.661 nan 8.310 nan 0.000 0.490 169 V N -2.669 117.222 119.914 -0.040 0.000 3.214 169 V HA 0.721 4.841 4.120 -0.000 0.000 0.330 169 V C 0.972 177.050 176.094 -0.027 0.000 1.403 169 V CA 0.157 62.443 62.300 -0.023 0.000 1.143 169 V CB -0.390 31.429 31.823 -0.006 0.000 1.098 169 V HN 0.396 nan 8.190 nan 0.000 0.463 170 G N 0.010 108.790 108.800 -0.033 0.000 2.159 170 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.227 170 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.227 170 G C -0.048 174.827 174.900 -0.041 0.000 0.986 170 G CA 0.365 45.451 45.100 -0.024 0.000 0.651 170 G HN 0.850 nan 8.290 nan 0.000 0.523 171 Q N 0.640 120.386 119.800 -0.090 0.000 2.345 171 Q HA 0.516 4.856 4.340 -0.000 0.000 0.268 171 Q C 0.450 176.301 176.000 -0.249 0.000 1.054 171 Q CA -0.846 54.868 55.803 -0.149 0.000 0.835 171 Q CB 1.178 29.800 28.738 -0.193 0.000 1.339 171 Q HN 0.436 nan 8.270 nan 0.000 0.447 172 E N 2.920 122.947 120.200 -0.288 0.000 2.392 172 E HA 0.263 4.613 4.350 -0.000 0.000 0.259 172 E C -2.404 173.824 176.600 -0.621 0.000 1.108 172 E CA -1.572 54.483 56.400 -0.575 0.000 0.916 172 E CB 0.079 29.565 29.700 -0.357 0.000 0.989 172 E HN 0.349 nan 8.360 nan 0.000 0.432 173 P HA -0.012 nan 4.420 nan 0.000 0.269 173 P C 0.118 177.157 177.300 -0.435 0.000 1.217 173 P CA 0.631 63.402 63.100 -0.549 0.000 0.783 173 P CB 0.494 31.903 31.700 -0.485 0.000 0.898 174 A N 1.527 124.102 122.820 -0.408 0.000 1.898 174 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 174 A C 2.186 179.664 177.584 -0.176 0.000 1.181 174 A CA 1.995 53.844 52.037 -0.314 0.000 0.620 174 A CB -1.902 16.950 19.000 -0.248 0.000 0.819 174 A HN 0.772 nan 8.150 nan 0.000 0.442 175 C N -1.875 117.349 119.300 -0.128 0.000 2.440 175 C HA 0.036 4.496 4.460 -0.000 0.000 0.278 175 C C 2.349 177.280 174.990 -0.099 0.000 1.295 175 C CA 0.704 59.673 59.018 -0.080 0.000 1.738 175 C CB -1.589 26.128 27.740 -0.039 0.000 1.987 175 C HN 0.290 nan 8.230 nan 0.000 0.492 176 V N 1.942 121.773 119.914 -0.137 0.000 2.255 176 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 176 V C 2.999 179.021 176.094 -0.121 0.000 1.051 176 V CA 2.613 64.842 62.300 -0.119 0.000 1.018 176 V CB -0.894 30.836 31.823 -0.155 0.000 0.641 176 V HN 0.666 nan 8.190 nan 0.000 0.445 177 K N -0.710 119.598 120.400 -0.154 0.000 2.063 177 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 177 K C 2.285 178.823 176.600 -0.103 0.000 1.048 177 K CA 2.031 58.239 56.287 -0.132 0.000 0.928 177 K CB -0.349 32.052 32.500 -0.164 0.000 0.713 177 K HN 0.439 nan 8.250 nan 0.000 0.442 178 T N 0.293 114.788 114.554 -0.097 0.000 2.904 178 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 178 T C 0.547 175.209 174.700 -0.063 0.000 1.059 178 T CA 0.609 62.666 62.100 -0.071 0.000 1.137 178 T CB -0.454 68.380 68.868 -0.057 0.000 0.879 178 T HN 0.442 nan 8.240 nan 0.000 0.467 179 C N 3.786 123.043 119.300 -0.072 0.000 2.250 179 C HA 0.031 4.491 4.460 -0.000 0.000 0.405 179 C C -0.598 174.351 174.990 -0.069 0.000 1.516 179 C CA -1.582 57.394 59.018 -0.070 0.000 1.412 179 C CB -0.219 27.468 27.740 -0.089 0.000 2.534 179 C HN 0.427 nan 8.230 nan 0.000 0.621 180 P HA -0.128 nan 4.420 nan 0.000 0.216 180 P C 1.517 178.788 177.300 -0.047 0.000 1.153 180 P CA 2.657 65.732 63.100 -0.042 0.000 0.858 180 P CB -0.027 31.657 31.700 -0.027 0.000 0.789 181 T N -6.195 108.327 114.554 -0.053 0.000 3.086 181 T HA 0.362 4.711 4.350 -0.000 0.000 0.250 181 T C 1.401 176.050 174.700 -0.085 0.000 1.074 181 T CA 0.351 62.419 62.100 -0.053 0.000 0.988 181 T CB -0.523 68.322 68.868 -0.038 0.000 0.988 181 T HN 0.243 nan 8.240 nan 0.000 0.530 182 G N 0.949 109.671 108.800 -0.130 0.000 2.147 182 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.244 182 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.244 182 G C 1.017 175.727 174.900 -0.316 0.000 1.005 182 G CA 0.062 45.015 45.100 -0.245 0.000 0.713 182 G HN 0.988 nan 8.290 nan 0.000 0.515 183 A N -0.772 121.954 122.820 -0.157 0.000 1.969 183 A HA 0.406 4.726 4.320 -0.000 0.000 0.218 183 A C 1.303 178.856 177.584 -0.052 0.000 1.169 183 A CA 1.268 53.262 52.037 -0.072 0.000 0.635 183 A CB -0.035 18.937 19.000 -0.047 0.000 0.810 183 A HN 0.847 nan 8.150 nan 0.000 0.445 184 I N 0.347 120.845 120.570 -0.121 0.000 2.331 184 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 184 I C -0.428 175.607 176.117 -0.137 0.000 0.998 184 I CA -0.554 60.717 61.300 -0.049 0.000 1.267 184 I CB 1.001 38.976 38.000 -0.042 0.000 1.386 184 I HN 0.255 nan 8.210 nan 0.000 0.476 185 H N 5.121 124.194 119.070 0.006 0.000 2.771 185 H HA 0.670 5.226 4.556 -0.000 0.000 0.367 185 H C -1.294 174.095 175.328 0.103 0.000 1.172 185 H CA -0.577 55.487 56.048 0.027 0.000 1.186 185 H CB 2.324 32.079 29.762 -0.012 0.000 1.790 185 H HN 0.464 nan 8.280 nan 0.000 0.556 186 F N -0.115 119.870 119.950 0.058 0.000 2.619 186 F HA 0.652 5.179 4.527 -0.000 0.000 0.308 186 F C -0.117 175.674 175.800 -0.015 0.000 1.097 186 F CA 0.347 58.342 58.000 -0.009 0.000 0.953 186 F CB 1.773 40.742 39.000 -0.050 0.000 1.287 186 F HN 0.793 nan 8.300 nan 0.000 0.446 187 G N 1.192 109.438 108.800 -0.922 0.000 2.360 187 G HA2 0.383 4.343 3.960 -0.000 0.000 0.276 187 G HA3 0.383 4.343 3.960 -0.000 0.000 0.276 187 G C -1.101 173.432 174.900 -0.612 0.000 1.256 187 G CA -0.161 44.592 45.100 -0.577 0.000 0.890 187 G HN 0.949 nan 8.290 nan 0.000 0.486 188 T N -0.997 113.362 114.554 -0.325 0.000 2.918 188 T HA 0.369 4.719 4.350 -0.000 0.000 0.302 188 T C 1.317 175.886 174.700 -0.218 0.000 1.045 188 T CA 0.651 62.602 62.100 -0.248 0.000 1.114 188 T CB 1.835 70.611 68.868 -0.155 0.000 0.965 188 T HN 0.815 nan 8.240 nan 0.000 0.540 189 K N 1.320 121.622 120.400 -0.164 0.000 2.147 189 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 189 K C 2.251 178.780 176.600 -0.120 0.000 1.049 189 K CA 1.381 57.590 56.287 -0.131 0.000 0.936 189 K CB -0.138 32.316 32.500 -0.076 0.000 0.722 189 K HN 0.735 nan 8.250 nan 0.000 0.446 190 K N 0.372 120.710 120.400 -0.104 0.000 2.063 190 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 190 K C 1.493 178.038 176.600 -0.092 0.000 1.048 190 K CA 1.636 57.870 56.287 -0.088 0.000 0.928 190 K CB 0.107 32.561 32.500 -0.076 0.000 0.713 190 K HN 0.120 nan 8.250 nan 0.000 0.442 191 E N -0.024 120.114 120.200 -0.104 0.000 2.299 191 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 191 E C 1.887 178.417 176.600 -0.117 0.000 0.998 191 E CA 0.536 56.876 56.400 -0.099 0.000 0.851 191 E CB 0.066 29.711 29.700 -0.091 0.000 0.795 191 E HN 0.369 nan 8.360 nan 0.000 0.492 192 M N 0.009 119.526 119.600 -0.138 0.000 2.254 192 M HA 0.002 4.482 4.480 -0.000 0.000 0.265 192 M C 2.286 178.503 176.300 -0.140 0.000 1.066 192 M CA 0.795 56.004 55.300 -0.152 0.000 1.123 192 M CB -0.718 31.784 32.600 -0.163 0.000 1.388 192 M HN 0.096 nan 8.290 nan 0.000 0.425 193 L N -0.279 120.873 121.223 -0.118 0.000 2.093 193 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 193 L C 2.463 179.278 176.870 -0.092 0.000 1.085 193 L CA 1.126 55.906 54.840 -0.100 0.000 0.755 193 L CB -0.484 41.522 42.059 -0.088 0.000 0.904 193 L HN 0.247 nan 8.230 nan 0.000 0.435 194 E N 0.699 120.844 120.200 -0.091 0.000 2.051 194 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 194 E C 2.191 178.735 176.600 -0.094 0.000 0.991 194 E CA 1.348 57.701 56.400 -0.079 0.000 0.799 194 E CB -0.222 29.435 29.700 -0.070 0.000 0.748 194 E HN 0.353 nan 8.360 nan 0.000 0.449 195 L N -0.074 121.073 121.223 -0.126 0.000 2.083 195 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 195 L C 2.515 179.279 176.870 -0.177 0.000 1.083 195 L CA 1.039 55.778 54.840 -0.169 0.000 0.752 195 L CB -0.650 41.252 42.059 -0.261 0.000 0.899 195 L HN 0.248 nan 8.230 nan 0.000 0.433 196 A N -0.286 122.438 122.820 -0.161 0.000 1.877 196 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 196 A C 2.189 179.718 177.584 -0.090 0.000 1.186 196 A CA 1.384 53.342 52.037 -0.131 0.000 0.620 196 A CB -0.324 18.613 19.000 -0.105 0.000 0.822 196 A HN 0.319 nan 8.150 nan 0.000 0.443 197 E N 0.023 120.178 120.200 -0.075 0.000 2.150 197 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 197 E C 2.158 178.730 176.600 -0.047 0.000 0.985 197 E CA 1.258 57.627 56.400 -0.051 0.000 0.814 197 E CB -0.387 29.287 29.700 -0.043 0.000 0.752 197 E HN 0.787 nan 8.360 nan 0.000 0.466 198 Q N 0.103 119.868 119.800 -0.058 0.000 2.119 198 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 198 Q C 2.244 178.217 176.000 -0.045 0.000 0.972 198 Q CA 1.189 56.964 55.803 -0.047 0.000 0.847 198 Q CB -0.083 28.624 28.738 -0.052 0.000 0.903 198 Q HN -0.048 nan 8.270 nan 0.000 0.433 199 R N 0.395 120.855 120.500 -0.066 0.000 2.075 199 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 199 R C 1.963 178.233 176.300 -0.050 0.000 1.126 199 R CA 1.042 57.105 56.100 -0.063 0.000 0.963 199 R CB -0.586 29.656 30.300 -0.096 0.000 0.858 199 R HN 0.071 nan 8.270 nan 0.000 0.435 200 V N 0.840 120.725 119.914 -0.049 0.000 2.343 200 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 200 V C 2.310 178.401 176.094 -0.005 0.000 1.051 200 V CA 1.939 64.221 62.300 -0.030 0.000 1.036 200 V CB -0.898 30.912 31.823 -0.021 0.000 0.654 200 V HN 0.528 nan 8.190 nan 0.000 0.451 201 A N -0.448 122.368 122.820 -0.007 0.000 1.902 201 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 201 A C 2.306 179.899 177.584 0.015 0.000 1.181 201 A CA 1.932 53.971 52.037 0.003 0.000 0.623 201 A CB -0.411 18.587 19.000 -0.004 0.000 0.818 201 A HN 0.538 nan 8.150 nan 0.000 0.443 202 K N -0.553 119.854 120.400 0.011 0.000 2.097 202 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 202 K C 1.845 178.481 176.600 0.060 0.000 1.050 202 K CA 1.157 57.461 56.287 0.027 0.000 0.938 202 K CB -0.325 32.185 32.500 0.017 0.000 0.718 202 K HN 0.465 nan 8.250 nan 0.000 0.442 203 L N 1.057 122.315 121.223 0.059 0.000 2.093 203 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 203 L C 2.249 179.244 176.870 0.208 0.000 1.085 203 L CA 1.303 56.226 54.840 0.139 0.000 0.755 203 L CB -0.251 41.816 42.059 0.013 0.000 0.904 203 L HN 0.115 nan 8.230 nan 0.000 0.435 204 K N 0.071 120.539 120.400 0.112 0.000 2.097 204 K HA -0.122 4.197 4.320 -0.000 0.000 0.206 204 K C 2.146 178.781 176.600 0.058 0.000 1.049 204 K CA 1.306 57.643 56.287 0.084 0.000 0.933 204 K CB -0.243 32.280 32.500 0.039 0.000 0.717 204 K HN 0.266 nan 8.250 nan 0.000 0.442 205 A N 1.320 124.171 122.820 0.052 0.000 2.125 205 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 205 A C 1.673 179.279 177.584 0.037 0.000 1.156 205 A CA 1.090 53.148 52.037 0.035 0.000 0.671 205 A CB -0.108 18.909 19.000 0.030 0.000 0.794 205 A HN 0.113 nan 8.150 nan 0.000 0.459 206 R N -1.424 119.120 120.500 0.072 0.000 2.317 206 R HA 0.186 4.526 4.340 -0.000 0.000 0.208 206 R C 1.182 177.452 176.300 -0.051 0.000 0.914 206 R CA 0.776 56.909 56.100 0.055 0.000 1.060 206 R CB -0.161 30.233 30.300 0.157 0.000 1.015 206 R HN 0.782 nan 8.270 nan 0.000 0.498 207 G N 0.232 109.001 108.800 -0.052 0.000 2.184 207 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.206 207 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.206 207 G C -0.409 174.377 174.900 -0.190 0.000 0.995 207 G CA -0.547 44.465 45.100 -0.146 0.000 0.651 207 G HN 0.286 nan 8.290 nan 0.000 0.511 208 Y N 2.234 122.543 120.300 0.015 0.000 2.714 208 Y HA 0.367 4.917 4.550 -0.000 0.000 0.333 208 Y C 1.766 177.652 175.900 -0.022 0.000 1.220 208 Y CA 0.079 58.189 58.100 0.018 0.000 1.513 208 Y CB 0.276 38.742 38.460 0.009 0.000 1.435 208 Y HN 0.529 nan 8.280 nan 0.000 0.489 209 E N -0.074 120.129 120.200 0.006 0.000 2.333 209 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 209 E C 0.210 176.652 176.600 -0.263 0.000 1.007 209 E CA 1.382 57.681 56.400 -0.169 0.000 0.845 209 E CB -0.071 29.441 29.700 -0.314 0.000 0.766 209 E HN 0.600 nan 8.360 nan 0.000 0.507 210 H N 0.381 119.553 119.070 0.169 0.000 2.487 210 H HA 0.433 4.989 4.556 -0.000 0.000 0.290 210 H C 0.158 175.568 175.328 0.137 0.000 1.081 210 H CA 0.132 56.272 56.048 0.153 0.000 1.116 210 H CB 0.267 30.140 29.762 0.185 0.000 1.560 210 H HN 0.221 nan 8.280 nan 0.000 0.548 211 A N 0.831 123.754 122.820 0.171 0.000 2.483 211 A HA 0.525 4.845 4.320 -0.000 0.000 0.238 211 A C 0.952 178.580 177.584 0.075 0.000 1.070 211 A CA 0.709 52.795 52.037 0.083 0.000 0.770 211 A CB 0.264 19.283 19.000 0.031 0.000 1.008 211 A HN 0.499 nan 8.150 nan 0.000 0.497 212 G N -0.980 107.846 108.800 0.044 0.000 2.506 212 G HA2 0.521 4.481 3.960 -0.000 0.000 0.292 212 G HA3 0.521 4.481 3.960 -0.000 0.000 0.292 212 G C -1.426 173.496 174.900 0.036 0.000 1.425 212 G CA -0.367 44.763 45.100 0.049 0.000 0.788 212 G HN 1.032 nan 8.290 nan 0.000 0.490 213 V N 0.378 120.315 119.914 0.038 0.000 2.481 213 V HA 0.414 4.534 4.120 -0.000 0.000 0.286 213 V C -0.804 175.354 176.094 0.106 0.000 1.042 213 V CA -0.578 61.749 62.300 0.046 0.000 0.928 213 V CB 1.354 33.176 31.823 -0.001 0.000 0.986 213 V HN 0.643 nan 8.190 nan 0.000 0.462 214 Y N 5.014 125.330 120.300 0.025 0.000 2.434 214 Y HA 0.531 5.081 4.550 -0.000 0.000 0.341 214 Y C 0.245 176.166 175.900 0.035 0.000 0.965 214 Y CA -0.275 57.866 58.100 0.069 0.000 1.205 214 Y CB 0.706 39.259 38.460 0.156 0.000 1.121 214 Y HN 0.747 nan 8.280 nan 0.000 0.507 215 N N 7.741 126.331 118.700 -0.184 0.000 2.700 215 N HA 0.230 4.970 4.740 -0.000 0.000 0.242 215 N C -3.204 172.174 175.510 -0.221 0.000 1.541 215 N CA -1.665 51.288 53.050 -0.160 0.000 0.764 215 N CB 0.811 39.234 38.487 -0.107 0.000 1.319 215 N HN 0.248 nan 8.380 nan 0.000 0.518 216 P HA 0.006 nan 4.420 nan 0.000 0.255 216 P C 0.270 177.512 177.300 -0.096 0.000 1.173 216 P CA 0.369 63.331 63.100 -0.230 0.000 0.780 216 P CB 0.886 32.465 31.700 -0.202 0.000 0.758 217 E N 2.719 122.869 120.200 -0.084 0.000 2.204 217 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 217 E C 2.210 178.795 176.600 -0.026 0.000 0.990 217 E CA 1.133 57.504 56.400 -0.049 0.000 0.821 217 E CB -0.331 29.344 29.700 -0.043 0.000 0.750 217 E HN 0.678 nan 8.360 nan 0.000 0.477 218 G N 0.866 109.652 108.800 -0.025 0.000 2.470 218 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 218 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 218 G C 1.451 176.356 174.900 0.009 0.000 1.121 218 G CA 1.159 46.253 45.100 -0.011 0.000 0.766 218 G HN 0.302 nan 8.290 nan 0.000 0.553 219 V N -3.718 116.214 119.914 0.032 0.000 3.176 219 V HA 0.657 4.777 4.120 -0.000 0.000 0.332 219 V C 1.337 177.460 176.094 0.048 0.000 1.414 219 V CA 0.279 62.618 62.300 0.065 0.000 1.133 219 V CB -0.279 31.638 31.823 0.155 0.000 1.088 219 V HN 0.964 nan 8.190 nan 0.000 0.473 220 G N -0.637 108.172 108.800 0.016 0.000 2.148 220 G HA2 0.220 4.180 3.960 -0.000 0.000 0.254 220 G HA3 0.220 4.180 3.960 -0.000 0.000 0.254 220 G C 1.129 176.012 174.900 -0.028 0.000 0.981 220 G CA 0.198 45.299 45.100 0.002 0.000 0.670 220 G HN 2.533 nan 8.290 nan 0.000 0.528 221 G N -2.307 106.465 108.800 -0.046 0.000 2.663 221 G HA2 0.512 4.472 3.960 -0.000 0.000 0.686 221 G HA3 0.512 4.472 3.960 -0.000 0.000 0.686 221 G C -0.066 174.756 174.900 -0.130 0.000 1.246 221 G CA 0.396 45.431 45.100 -0.108 0.000 0.795 221 G HN 2.401 nan 8.290 nan 0.000 0.627 222 T N -2.306 112.132 114.554 -0.194 0.000 2.916 222 T HA 0.733 5.083 4.350 -0.000 0.000 0.292 222 T C 0.461 174.953 174.700 -0.347 0.000 1.055 222 T CA -0.577 61.415 62.100 -0.180 0.000 1.009 222 T CB 2.012 70.816 68.868 -0.105 0.000 1.118 222 T HN 0.714 nan 8.240 nan 0.000 0.497 223 H N -0.230 118.838 119.070 -0.002 0.000 2.529 223 H HA 0.417 4.972 4.556 -0.000 0.000 0.277 223 H C -0.257 175.045 175.328 -0.043 0.000 1.004 223 H CA 0.111 56.147 56.048 -0.021 0.000 1.167 223 H CB 0.576 30.343 29.762 0.007 0.000 1.445 223 H HN 0.246 nan 8.280 nan 0.000 0.554 224 V N 2.450 122.349 119.914 -0.026 0.000 2.482 224 V HA 0.267 4.387 4.120 -0.000 0.000 0.295 224 V C -0.203 175.745 176.094 -0.243 0.000 1.026 224 V CA -0.379 61.849 62.300 -0.119 0.000 0.856 224 V CB 2.008 33.763 31.823 -0.115 0.000 1.001 224 V HN 0.162 nan 8.190 nan 0.000 0.424 225 M N 4.113 123.556 119.600 -0.261 0.000 2.761 225 M HA 0.695 5.175 4.480 -0.000 0.000 0.305 225 M C -1.520 174.588 176.300 -0.320 0.000 1.235 225 M CA -0.735 54.434 55.300 -0.219 0.000 0.850 225 M CB 2.669 35.203 32.600 -0.110 0.000 1.744 225 M HN 0.479 nan 8.290 nan 0.000 0.480 226 Y N -0.641 119.668 120.300 0.015 0.000 2.570 226 Y HA 0.676 5.226 4.550 -0.000 0.000 0.345 226 Y C -0.537 175.314 175.900 -0.082 0.000 1.014 226 Y CA -1.016 57.040 58.100 -0.074 0.000 1.063 226 Y CB 1.763 40.117 38.460 -0.177 0.000 1.272 226 Y HN 0.261 nan 8.280 nan 0.000 0.477 227 V N 3.962 123.902 119.914 0.044 0.000 2.448 227 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 227 V C -0.622 175.362 176.094 -0.183 0.000 1.025 227 V CA -0.769 61.492 62.300 -0.065 0.000 0.859 227 V CB 1.325 33.082 31.823 -0.110 0.000 0.988 227 V HN 0.515 nan 8.190 nan 0.000 0.431 228 L N 4.262 125.366 121.223 -0.198 0.000 2.362 228 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 228 L C 0.793 177.544 176.870 -0.200 0.000 1.002 228 L CA -0.784 53.866 54.840 -0.316 0.000 0.818 228 L CB 1.963 43.827 42.059 -0.325 0.000 1.298 228 L HN 0.724 nan 8.230 nan 0.000 0.420 229 H N -0.018 118.906 119.070 -0.243 0.000 2.389 229 H HA -0.001 4.554 4.556 -0.000 0.000 0.299 229 H C 0.207 175.290 175.328 -0.408 0.000 1.081 229 H CA 1.003 56.717 56.048 -0.558 0.000 1.345 229 H CB -0.098 29.031 29.762 -1.054 0.000 1.393 229 H HN 0.370 nan 8.280 nan 0.000 0.520 230 H N 0.053 119.376 119.070 0.422 0.000 2.360 230 H HA 0.531 5.087 4.556 -0.000 0.000 0.233 230 H C 0.643 176.163 175.328 0.318 0.000 1.473 230 H CA 0.040 56.306 56.048 0.363 0.000 1.352 230 H CB 0.587 30.533 29.762 0.307 0.000 1.493 230 H HN 0.385 nan 8.280 nan 0.000 0.533 231 A N 1.477 124.468 122.820 0.286 0.000 2.172 231 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 231 A C 1.859 179.572 177.584 0.215 0.000 1.154 231 A CA 1.222 53.394 52.037 0.224 0.000 0.701 231 A CB -0.059 19.042 19.000 0.169 0.000 0.789 231 A HN 0.537 nan 8.150 nan 0.000 0.465 232 D N -0.845 119.674 120.400 0.199 0.000 2.347 232 D HA -0.076 4.564 4.640 -0.000 0.000 0.213 232 D C 0.498 176.856 176.300 0.095 0.000 0.985 232 D CA 0.500 54.550 54.000 0.083 0.000 0.879 232 D CB -0.214 40.520 40.800 -0.110 0.000 0.919 232 D HN 0.554 nan 8.370 nan 0.000 0.526 233 Q N 0.709 120.614 119.800 0.176 0.000 2.928 233 Q HA 0.202 4.542 4.340 -0.000 0.000 0.353 233 Q C -2.064 174.078 176.000 0.237 0.000 0.870 233 Q CA -1.427 54.465 55.803 0.148 0.000 0.963 233 Q CB 1.916 30.698 28.738 0.073 0.000 1.419 233 Q HN 0.092 nan 8.270 nan 0.000 0.396 234 P HA -0.197 nan 4.420 nan 0.000 0.222 234 P C 0.255 177.697 177.300 0.237 0.000 1.147 234 P CA 1.250 64.515 63.100 0.275 0.000 0.790 234 P CB 0.481 32.314 31.700 0.222 0.000 0.780 235 E N 0.452 120.740 120.200 0.147 0.000 2.265 235 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 235 E C 2.144 178.771 176.600 0.045 0.000 0.996 235 E CA 0.672 57.125 56.400 0.088 0.000 0.832 235 E CB -1.373 28.356 29.700 0.048 0.000 0.756 235 E HN 0.291 nan 8.360 nan 0.000 0.491 236 L N -0.283 120.942 121.223 0.004 0.000 2.191 236 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 236 L C 0.578 177.318 176.870 -0.218 0.000 1.103 236 L CA 0.799 55.544 54.840 -0.159 0.000 0.769 236 L CB -0.282 41.595 42.059 -0.303 0.000 0.908 236 L HN 0.191 nan 8.230 nan 0.000 0.438 237 Y N -0.698 119.608 120.300 0.010 0.000 2.830 237 Y HA 0.148 4.698 4.550 -0.000 0.000 0.371 237 Y C 0.475 176.416 175.900 0.068 0.000 1.246 237 Y CA -0.448 57.652 58.100 -0.001 0.000 1.890 237 Y CB -1.235 37.149 38.460 -0.127 0.000 1.995 237 Y HN 0.126 nan 8.280 nan 0.000 0.430 238 H N 0.903 120.014 119.070 0.068 0.000 2.677 238 H HA -0.198 4.358 4.556 -0.000 0.000 0.321 238 H C 1.364 176.738 175.328 0.078 0.000 1.171 238 H CA 0.558 56.652 56.048 0.077 0.000 1.139 238 H CB -0.911 28.909 29.762 0.097 0.000 1.515 238 H HN 0.912 nan 8.280 nan 0.000 0.423 239 G N -0.104 108.753 108.800 0.095 0.000 2.143 239 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 239 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 239 G C 0.248 175.227 174.900 0.132 0.000 0.991 239 G CA -0.000 45.160 45.100 0.101 0.000 0.689 239 G HN 0.689 nan 8.290 nan 0.000 0.522 240 L N 1.961 123.257 121.223 0.121 0.000 2.559 240 L HA 0.459 4.799 4.340 -0.000 0.000 0.274 240 L C -1.504 175.458 176.870 0.154 0.000 1.205 240 L CA -1.378 53.515 54.840 0.089 0.000 0.907 240 L CB 0.116 42.091 42.059 -0.140 0.000 1.153 240 L HN 0.003 nan 8.230 nan 0.000 0.490 241 P HA 0.053 nan 4.420 nan 0.000 0.268 241 P C -1.298 176.170 177.300 0.280 0.000 1.205 241 P CA -0.109 63.107 63.100 0.193 0.000 0.771 241 P CB 0.375 32.124 31.700 0.082 0.000 0.858 242 K N 2.547 123.055 120.400 0.179 0.000 2.201 242 K HA 0.120 4.439 4.320 -0.000 0.000 0.278 242 K C -0.166 176.497 176.600 0.105 0.000 1.027 242 K CA -0.279 56.113 56.287 0.175 0.000 0.909 242 K CB 0.092 32.661 32.500 0.115 0.000 1.062 242 K HN 0.409 nan 8.250 nan 0.000 0.465 243 D N 3.155 123.603 120.400 0.079 0.000 2.735 243 D HA -0.116 4.524 4.640 -0.000 0.000 0.235 243 D C -2.236 174.060 176.300 -0.006 0.000 1.175 243 D CA 0.154 54.163 54.000 0.015 0.000 0.683 243 D CB -0.118 40.689 40.800 0.012 0.000 1.008 243 D HN 0.380 nan 8.370 nan 0.000 0.416 244 P HA 0.183 nan 4.420 nan 0.000 0.271 244 P C -0.278 176.965 177.300 -0.095 0.000 1.218 244 P CA 0.060 63.089 63.100 -0.119 0.000 0.780 244 P CB 0.876 32.400 31.700 -0.293 0.000 0.901 245 K N 0.813 121.149 120.400 -0.107 0.000 2.607 245 K HA 0.480 4.800 4.320 -0.000 0.000 0.287 245 K C -0.688 175.880 176.600 -0.053 0.000 0.996 245 K CA -1.055 55.199 56.287 -0.055 0.000 0.876 245 K CB 0.811 33.294 32.500 -0.029 0.000 1.496 245 K HN 0.169 nan 8.250 nan 0.000 0.415 246 I N 1.740 122.299 120.570 -0.018 0.000 2.618 246 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 246 I C 0.272 176.390 176.117 0.002 0.000 1.146 246 I CA 0.005 61.303 61.300 -0.003 0.000 1.425 246 I CB 0.453 38.462 38.000 0.014 0.000 1.383 246 I HN 0.721 nan 8.210 nan 0.000 0.562 247 D N 4.247 124.653 120.400 0.010 0.000 2.488 247 D HA -0.050 4.590 4.640 -0.000 0.000 0.238 247 D C 1.161 177.479 176.300 0.031 0.000 1.138 247 D CA 0.268 54.278 54.000 0.016 0.000 0.873 247 D CB 1.049 41.863 40.800 0.024 0.000 1.183 247 D HN 0.552 nan 8.370 nan 0.000 0.458 248 T N 1.424 115.991 114.554 0.022 0.000 2.759 248 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 248 T C 2.006 176.733 174.700 0.045 0.000 1.042 248 T CA 1.618 63.733 62.100 0.026 0.000 1.140 248 T CB -0.327 68.550 68.868 0.015 0.000 0.864 248 T HN 0.606 nan 8.240 nan 0.000 0.455 249 S N 0.911 116.639 115.700 0.047 0.000 2.383 249 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 249 S C 2.150 176.841 174.600 0.152 0.000 1.026 249 S CA 0.859 59.097 58.200 0.063 0.000 0.981 249 S CB -0.767 62.444 63.200 0.017 0.000 0.818 249 S HN 0.310 nan 8.310 nan 0.000 0.472 250 V N 1.995 122.013 119.914 0.174 0.000 2.358 250 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 250 V C 2.871 179.065 176.094 0.166 0.000 1.047 250 V CA 1.963 64.446 62.300 0.306 0.000 1.035 250 V CB -1.069 30.892 31.823 0.229 0.000 0.658 250 V HN 0.545 nan 8.190 nan 0.000 0.452 251 S N 0.156 115.907 115.700 0.085 0.000 2.368 251 S HA -0.171 4.298 4.470 -0.000 0.000 0.225 251 S C 1.863 176.485 174.600 0.037 0.000 1.030 251 S CA 1.750 59.969 58.200 0.031 0.000 0.999 251 S CB -0.355 62.859 63.200 0.023 0.000 0.844 251 S HN 0.458 nan 8.310 nan 0.000 0.459 252 L N 0.791 122.060 121.223 0.077 0.000 2.044 252 L HA 0.020 4.359 4.340 -0.000 0.000 0.205 252 L C 1.953 178.902 176.870 0.131 0.000 1.075 252 L CA 1.628 56.516 54.840 0.080 0.000 0.747 252 L CB -0.902 41.203 42.059 0.077 0.000 0.903 252 L HN 0.534 nan 8.230 nan 0.000 0.435 253 W N 1.177 122.459 121.300 -0.030 0.000 2.335 253 W HA -0.200 4.460 4.660 -0.000 0.000 0.311 253 W C 1.947 178.453 176.519 -0.022 0.000 1.213 253 W CA 1.762 59.085 57.345 -0.036 0.000 1.274 253 W CB -0.320 29.100 29.460 -0.067 0.000 1.148 253 W HN -0.013 nan 8.180 nan 0.000 0.498 254 K N 0.190 120.382 120.400 -0.346 0.000 2.418 254 K HA 0.177 4.497 4.320 -0.000 0.000 0.195 254 K C 1.617 178.092 176.600 -0.209 0.000 1.035 254 K CA 0.999 56.986 56.287 -0.500 0.000 1.003 254 K CB -0.524 31.651 32.500 -0.542 0.000 0.793 254 K HN 0.352 nan 8.250 nan 0.000 0.494 255 G N 0.614 109.356 108.800 -0.096 0.000 3.223 255 G HA2 0.212 4.172 3.960 -0.000 0.000 0.198 255 G HA3 0.212 4.172 3.960 -0.000 0.000 0.198 255 G C 1.334 176.224 174.900 -0.017 0.000 1.980 255 G CA 0.369 45.441 45.100 -0.047 0.000 0.828 255 G HN 0.130 nan 8.290 nan 0.000 0.680 256 A N -0.330 122.492 122.820 0.003 0.000 1.997 256 A HA -0.076 4.244 4.320 -0.000 0.000 0.221 256 A C 2.386 179.984 177.584 0.023 0.000 1.172 256 A CA 2.052 54.097 52.037 0.013 0.000 0.645 256 A CB -0.605 18.404 19.000 0.015 0.000 0.813 256 A HN 0.581 nan 8.150 nan 0.000 0.454 257 L N -0.447 120.800 121.223 0.040 0.000 2.079 257 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 257 L C 2.176 179.079 176.870 0.056 0.000 1.081 257 L CA 2.186 57.061 54.840 0.058 0.000 0.752 257 L CB -0.416 41.712 42.059 0.115 0.000 0.896 257 L HN 0.208 nan 8.230 nan 0.000 0.433 258 K N 0.214 120.642 120.400 0.046 0.000 1.985 258 K HA -0.067 4.253 4.320 -0.000 0.000 0.210 258 K C -0.067 176.570 176.600 0.061 0.000 1.047 258 K CA 1.896 58.216 56.287 0.055 0.000 0.932 258 K CB -2.315 30.196 32.500 0.018 0.000 0.716 258 K HN 0.388 nan 8.250 nan 0.000 0.439 259 P HA -0.086 nan 4.420 nan 0.000 0.218 259 P C 1.783 179.109 177.300 0.043 0.000 1.149 259 P CA 1.091 64.218 63.100 0.044 0.000 0.817 259 P CB -0.030 31.686 31.700 0.028 0.000 0.785 260 L N -0.154 121.086 121.223 0.028 0.000 1.994 260 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 260 L C 2.819 179.684 176.870 -0.008 0.000 1.071 260 L CA 1.823 56.668 54.840 0.009 0.000 0.745 260 L CB -1.301 40.758 42.059 0.000 0.000 0.892 260 L HN -0.052 nan 8.230 nan 0.000 0.431 261 A N -0.129 122.690 122.820 -0.001 0.000 1.933 261 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 261 A C 2.510 180.125 177.584 0.052 0.000 1.175 261 A CA 1.774 53.776 52.037 -0.059 0.000 0.628 261 A CB -0.720 18.298 19.000 0.031 0.000 0.814 261 A HN 0.435 nan 8.150 nan 0.000 0.444 262 A N -0.114 122.806 122.820 0.166 0.000 1.902 262 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 262 A C 2.516 180.213 177.584 0.188 0.000 1.181 262 A CA 2.186 54.367 52.037 0.240 0.000 0.623 262 A CB -1.032 18.059 19.000 0.151 0.000 0.818 262 A HN 1.072 nan 8.150 nan 0.000 0.443 263 A N -0.533 122.345 122.820 0.097 0.000 1.902 263 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 263 A C 2.422 180.040 177.584 0.056 0.000 1.181 263 A CA 1.923 54.005 52.037 0.074 0.000 0.623 263 A CB -1.402 17.623 19.000 0.041 0.000 0.818 263 A HN 0.723 nan 8.150 nan 0.000 0.443 264 G N -0.982 107.807 108.800 -0.019 0.000 2.433 264 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 264 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 264 G C 1.345 176.210 174.900 -0.058 0.000 1.186 264 G CA 1.155 46.194 45.100 -0.103 0.000 0.779 264 G HN 0.364 nan 8.290 nan 0.000 0.543 265 F N 0.978 120.949 119.950 0.034 0.000 2.046 265 F HA -0.015 4.512 4.527 -0.000 0.000 0.297 265 F C 2.731 178.663 175.800 0.219 0.000 1.123 265 F CA 0.857 58.900 58.000 0.073 0.000 1.199 265 F CB -0.700 38.412 39.000 0.186 0.000 0.972 265 F HN 0.046 nan 8.300 nan 0.000 0.474 266 I N -0.286 120.533 120.570 0.415 0.000 2.127 266 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 266 I C 2.619 178.872 176.117 0.227 0.000 1.075 266 I CA 1.455 62.944 61.300 0.314 0.000 1.334 266 I CB -0.872 37.237 38.000 0.182 0.000 1.040 266 I HN 0.123 nan 8.210 nan 0.000 0.405 267 A N 0.080 122.987 122.820 0.145 0.000 1.940 267 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 267 A C 2.371 179.995 177.584 0.066 0.000 1.176 267 A CA 2.494 54.589 52.037 0.097 0.000 0.631 267 A CB -1.071 17.966 19.000 0.061 0.000 0.814 267 A HN 0.409 nan 8.150 nan 0.000 0.446 268 T N -0.747 113.817 114.554 0.016 0.000 2.737 268 T HA -0.092 4.257 4.350 -0.000 0.000 0.265 268 T C 1.550 176.199 174.700 -0.085 0.000 1.038 268 T CA 1.563 63.612 62.100 -0.084 0.000 1.144 268 T CB -0.449 68.295 68.868 -0.206 0.000 0.866 268 T HN 0.455 nan 8.240 nan 0.000 0.434 269 F N 1.539 121.503 119.950 0.022 0.000 2.126 269 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 269 F C 2.674 178.400 175.800 -0.124 0.000 1.096 269 F CA 0.923 58.903 58.000 -0.033 0.000 1.255 269 F CB -0.499 38.483 39.000 -0.029 0.000 0.997 269 F HN 0.132 nan 8.300 nan 0.000 0.479 270 A N 0.380 123.229 122.820 0.047 0.000 1.858 270 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 270 A C 2.531 180.025 177.584 -0.151 0.000 1.190 270 A CA 1.842 53.743 52.037 -0.227 0.000 0.617 270 A CB -1.646 17.341 19.000 -0.021 0.000 0.827 270 A HN 0.400 nan 8.150 nan 0.000 0.443 271 G N 0.014 108.853 108.800 0.065 0.000 2.514 271 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 271 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 271 G C 1.572 176.559 174.900 0.144 0.000 1.198 271 G CA 1.237 46.424 45.100 0.145 0.000 0.780 271 G HN 0.433 nan 8.290 nan 0.000 0.565 272 L N -0.025 121.235 121.223 0.062 0.000 2.012 272 L HA -0.091 4.248 4.340 -0.000 0.000 0.210 272 L C 2.944 179.913 176.870 0.164 0.000 1.073 272 L CA 0.941 55.832 54.840 0.085 0.000 0.748 272 L CB -0.506 41.558 42.059 0.008 0.000 0.891 272 L HN 0.218 nan 8.230 nan 0.000 0.431 273 I N -0.884 119.716 120.570 0.051 0.000 2.142 273 I HA -0.309 3.860 4.170 -0.000 0.000 0.240 273 I C 2.364 178.568 176.117 0.146 0.000 1.078 273 I CA 1.450 62.762 61.300 0.020 0.000 1.343 273 I CB -0.287 37.600 38.000 -0.188 0.000 1.046 273 I HN 0.070 nan 8.210 nan 0.000 0.405 274 F N -0.173 119.874 119.950 0.161 0.000 2.365 274 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 274 F C 2.536 178.414 175.800 0.130 0.000 1.090 274 F CA 1.238 59.313 58.000 0.125 0.000 1.408 274 F CB -1.229 37.831 39.000 0.099 0.000 1.060 274 F HN 0.254 nan 8.300 nan 0.000 0.534 275 H N -1.169 118.057 119.070 0.261 0.000 2.333 275 H HA -0.222 4.334 4.556 -0.000 0.000 0.302 275 H C 2.250 177.674 175.328 0.160 0.000 1.075 275 H CA 1.825 57.978 56.048 0.175 0.000 1.348 275 H CB -0.786 29.059 29.762 0.138 0.000 1.393 275 H HN 0.290 nan 8.280 nan 0.000 0.509 276 Y N 1.161 121.553 120.300 0.154 0.000 2.128 276 Y HA -0.184 4.365 4.550 -0.000 0.000 0.284 276 Y C 2.767 178.674 175.900 0.011 0.000 1.154 276 Y CA 1.907 60.058 58.100 0.085 0.000 1.149 276 Y CB -0.559 37.973 38.460 0.120 0.000 0.976 276 Y HN 0.132 nan 8.280 nan 0.000 0.505 277 I N -0.426 120.250 120.570 0.176 0.000 2.226 277 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 277 I C 2.616 178.723 176.117 -0.018 0.000 1.100 277 I CA 1.482 62.840 61.300 0.096 0.000 1.374 277 I CB -0.934 37.191 38.000 0.209 0.000 1.057 277 I HN 0.392 nan 8.210 nan 0.000 0.413 278 G N 0.684 109.476 108.800 -0.014 0.000 2.421 278 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 278 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 278 G C 1.656 176.473 174.900 -0.138 0.000 1.171 278 G CA 0.725 45.786 45.100 -0.064 0.000 0.775 278 G HN 0.333 nan 8.290 nan 0.000 0.543 279 I N 0.090 120.511 120.570 -0.247 0.000 3.081 279 I HA 0.293 4.463 4.170 -0.000 0.000 0.274 279 I C 1.433 177.399 176.117 -0.252 0.000 1.178 279 I CA 0.757 61.904 61.300 -0.254 0.000 1.460 279 I CB 0.114 37.901 38.000 -0.355 0.000 1.137 279 I HN 0.416 nan 8.210 nan 0.000 0.443 280 G N 1.749 110.330 108.800 -0.365 0.000 2.746 280 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.685 280 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.685 280 G C -2.644 171.999 174.900 -0.429 0.000 1.350 280 G CA -1.050 43.788 45.100 -0.438 0.000 0.837 280 G HN 0.043 nan 8.290 nan 0.000 0.564 281 P HA 0.189 nan 4.420 nan 0.000 0.270 281 P C -0.303 176.961 177.300 -0.059 0.000 1.227 281 P CA -0.256 62.751 63.100 -0.156 0.000 0.788 281 P CB 0.479 32.159 31.700 -0.034 0.000 0.926 282 N N 1.130 119.838 118.700 0.013 0.000 2.898 282 N HA 0.161 4.901 4.740 -0.000 0.000 0.245 282 N C -0.497 175.029 175.510 0.027 0.000 1.185 282 N CA -0.373 52.688 53.050 0.020 0.000 0.879 282 N CB -0.173 38.340 38.487 0.044 0.000 1.157 282 N HN 0.153 nan 8.380 nan 0.000 0.503 283 K N 0.659 121.068 120.400 0.015 0.000 2.177 283 K HA 0.351 4.670 4.320 -0.000 0.000 0.238 283 K C 1.111 177.719 176.600 0.014 0.000 1.015 283 K CA -0.233 56.065 56.287 0.019 0.000 0.922 283 K CB 0.673 33.183 32.500 0.016 0.000 1.127 283 K HN 0.286 nan 8.250 nan 0.000 0.469 284 E N -0.556 119.652 120.200 0.014 0.000 2.097 284 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 284 E C -0.207 176.398 176.600 0.007 0.000 1.000 284 E CA 1.261 57.668 56.400 0.011 0.000 0.804 284 E CB -0.036 29.671 29.700 0.012 0.000 0.740 284 E HN 0.197 nan 8.360 nan 0.000 0.454 285 V N 2.298 122.215 119.914 0.005 0.000 2.445 285 V HA 0.038 4.158 4.120 -0.000 0.000 0.283 285 V C -0.194 175.899 176.094 -0.001 0.000 1.014 285 V CA -0.493 61.809 62.300 0.002 0.000 0.852 285 V CB 1.455 33.279 31.823 0.002 0.000 1.021 285 V HN 0.165 nan 8.190 nan 0.000 0.435 286 D N 1.079 121.476 120.400 -0.005 0.000 2.350 286 D HA -0.072 4.567 4.640 -0.000 0.000 0.213 286 D C 0.969 177.263 176.300 -0.009 0.000 1.031 286 D CA 0.382 54.376 54.000 -0.010 0.000 0.861 286 D CB 0.638 41.429 40.800 -0.016 0.000 0.926 286 D HN 0.458 nan 8.370 nan 0.000 0.520 287 D N 1.351 121.748 120.400 -0.006 0.000 2.201 287 D HA -0.127 4.513 4.640 -0.000 0.000 0.209 287 D C 0.875 177.172 176.300 -0.004 0.000 0.961 287 D CA 0.906 54.903 54.000 -0.005 0.000 0.861 287 D CB 0.009 40.807 40.800 -0.003 0.000 0.997 287 D HN 0.248 nan 8.370 nan 0.000 0.486 288 D N 0.633 121.032 120.400 -0.002 0.000 2.332 288 D HA -0.118 4.522 4.640 -0.000 0.000 0.244 288 D C 1.134 177.432 176.300 -0.002 0.000 1.136 288 D CA 0.152 54.151 54.000 -0.001 0.000 0.884 288 D CB -0.760 40.040 40.800 -0.000 0.000 0.906 288 D HN 0.502 nan 8.370 nan 0.000 0.520 289 E N 0.170 120.368 120.200 -0.004 0.000 2.489 289 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 289 E C 0.500 177.097 176.600 -0.005 0.000 1.057 289 E CA -0.261 56.137 56.400 -0.004 0.000 0.866 289 E CB 0.055 29.751 29.700 -0.006 0.000 0.916 289 E HN 0.537 nan 8.360 nan 0.000 0.500 290 E N 0.000 120.197 120.200 -0.005 0.000 2.725 290 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 290 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 290 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440