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 1ek6_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEKVLVTGGA GYIGSHTVLE LLEAGYLPVV IDNFHNAFRG GGSLPESLRR DATA SEQUENCE VQELTGRSVE FEEMDILDQG ALQRLFKKYS FMAVIHFAGL KAVGESVQKP DATA SEQUENCE LDYYRVNLTG TIQLLEIMKA HGVKNLVFSS SATVYGNPQY LPLDEAHPTG DATA SEQUENCE GCTNPYGKSK FFIEEMIRDL CQADKTWNAV LLRYFNPTGA HASGCIGEDP DATA SEQUENCE QGIPNNLMPY VSQVAIGRRE ALNVFGNDYD TEDGTGVRDY IHVVDLAKGH DATA SEQUENCE IAALRKLKEQ CGCRIYNLGT GTGYSVLQMV QAMEKASGKK IPYKVVARRE DATA SEQUENCE GDVAACYANP SLAQEELGWT AALGLDRMCE DLWRWQKQNP SGFGT 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 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 E N -0.237 119.989 120.200 0.043 0.000 2.489 3 E HA 0.195 4.545 4.350 -0.000 0.000 0.208 3 E C -0.098 176.564 176.600 0.104 0.000 0.814 3 E CA 0.081 56.518 56.400 0.061 0.000 1.348 3 E CB -0.108 29.611 29.700 0.033 0.000 1.334 3 E HN 0.193 nan 8.360 nan 0.000 0.672 4 K N 1.582 122.046 120.400 0.107 0.000 2.202 4 K HA 0.428 4.748 4.320 -0.000 0.000 0.264 4 K C -0.187 176.571 176.600 0.263 0.000 1.010 4 K CA -0.588 55.796 56.287 0.162 0.000 0.940 4 K CB 1.947 34.498 32.500 0.085 0.000 0.983 4 K HN -0.062 nan 8.250 nan 0.000 0.475 5 V N 3.545 123.576 119.914 0.195 0.000 2.350 5 V HA 0.145 4.265 4.120 -0.000 0.000 0.285 5 V C -0.334 175.722 176.094 -0.063 0.000 1.014 5 V CA -1.055 61.295 62.300 0.083 0.000 0.831 5 V CB 1.302 33.153 31.823 0.046 0.000 1.000 5 V HN 0.522 nan 8.190 nan 0.000 0.433 6 L N 7.273 128.269 121.223 -0.378 0.000 2.367 6 L HA 0.484 4.824 4.340 -0.000 0.000 0.275 6 L C -0.225 176.490 176.870 -0.258 0.000 1.129 6 L CA 0.600 55.064 54.840 -0.627 0.000 0.839 6 L CB 1.230 42.478 42.059 -1.352 0.000 1.133 6 L HN 0.440 nan 8.230 nan 0.000 0.453 7 V N 4.660 124.496 119.914 -0.130 0.000 2.325 7 V HA 0.346 4.466 4.120 -0.000 0.000 0.280 7 V C 0.311 176.453 176.094 0.079 0.000 1.016 7 V CA -0.338 61.981 62.300 0.033 0.000 0.818 7 V CB 1.086 32.969 31.823 0.100 0.000 1.019 7 V HN 0.923 nan 8.190 nan 0.000 0.434 8 T N 0.976 115.612 114.554 0.136 0.000 2.910 8 T HA 0.524 4.874 4.350 -0.000 0.000 0.293 8 T C 1.187 176.022 174.700 0.225 0.000 1.015 8 T CA 0.481 62.682 62.100 0.168 0.000 1.094 8 T CB 1.403 70.441 68.868 0.283 0.000 0.968 8 T HN 1.825 nan 8.240 nan 0.000 0.521 9 G N 1.412 110.293 108.800 0.136 0.000 2.258 9 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.274 9 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.274 9 G C 0.970 175.899 174.900 0.049 0.000 1.021 9 G CA 0.295 45.454 45.100 0.099 0.000 0.798 9 G HN 1.484 nan 8.290 nan 0.000 0.507 10 G N -0.591 108.241 108.800 0.054 0.000 2.679 10 G HA2 0.314 4.274 3.960 -0.000 0.000 0.212 10 G HA3 0.314 4.274 3.960 -0.000 0.000 0.212 10 G C 1.502 176.342 174.900 -0.099 0.000 1.137 10 G CA 1.466 46.548 45.100 -0.029 0.000 0.787 10 G HN 1.497 nan 8.290 nan 0.000 0.534 11 A N 0.060 122.827 122.820 -0.089 0.000 2.275 11 A HA 0.571 4.891 4.320 -0.000 0.000 0.212 11 A C 1.603 179.147 177.584 -0.067 0.000 1.201 11 A CA 0.697 52.656 52.037 -0.129 0.000 0.843 11 A CB -0.068 18.816 19.000 -0.195 0.000 0.873 11 A HN 0.450 nan 8.150 nan 0.000 0.492 12 G N -2.011 106.755 108.800 -0.056 0.000 2.516 12 G HA2 0.267 4.227 3.960 -0.000 0.000 0.276 12 G HA3 0.267 4.227 3.960 -0.000 0.000 0.276 12 G C 0.712 175.637 174.900 0.042 0.000 1.390 12 G CA 0.090 45.203 45.100 0.022 0.000 1.050 12 G HN 0.178 nan 8.290 nan 0.000 0.519 13 Y N -0.071 120.198 120.300 -0.052 0.000 2.036 13 Y HA -0.142 4.408 4.550 -0.000 0.000 0.273 13 Y C 2.700 178.548 175.900 -0.087 0.000 1.135 13 Y CA 1.886 59.962 58.100 -0.040 0.000 1.106 13 Y CB -0.559 37.875 38.460 -0.043 0.000 0.976 13 Y HN 0.260 nan 8.280 nan 0.000 0.483 14 I N -0.103 120.200 120.570 -0.446 0.000 2.315 14 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 14 I C 2.655 178.235 176.117 -0.894 0.000 1.117 14 I CA 1.213 62.081 61.300 -0.719 0.000 1.404 14 I CB -1.075 36.569 38.000 -0.593 0.000 1.071 14 I HN 0.364 nan 8.210 nan 0.000 0.419 15 G N 1.054 109.184 108.800 -1.118 0.000 2.446 15 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 15 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 15 G C 1.839 176.442 174.900 -0.494 0.000 1.168 15 G CA 1.200 45.595 45.100 -1.176 0.000 0.771 15 G HN 0.508 nan 8.290 nan 0.000 0.551 16 S N 0.448 115.960 115.700 -0.312 0.000 2.368 16 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 16 S C 2.066 176.511 174.600 -0.258 0.000 1.030 16 S CA 1.765 59.820 58.200 -0.241 0.000 0.999 16 S CB -0.711 62.362 63.200 -0.213 0.000 0.844 16 S HN 0.521 nan 8.310 nan 0.000 0.459 17 H N 1.386 120.287 119.070 -0.281 0.000 2.423 17 H HA 0.081 4.637 4.556 -0.000 0.000 0.297 17 H C 2.381 177.605 175.328 -0.173 0.000 1.075 17 H CA 1.852 57.776 56.048 -0.207 0.000 1.342 17 H CB -0.627 28.999 29.762 -0.227 0.000 1.395 17 H HN 0.439 nan 8.280 nan 0.000 0.530 18 T N -0.386 114.083 114.554 -0.142 0.000 2.812 18 T HA -0.097 4.253 4.350 -0.000 0.000 0.264 18 T C 2.294 176.959 174.700 -0.058 0.000 1.042 18 T CA 1.063 63.096 62.100 -0.112 0.000 1.140 18 T CB -0.355 68.396 68.868 -0.194 0.000 0.870 18 T HN 0.090 nan 8.240 nan 0.000 0.445 19 V N 1.770 121.632 119.914 -0.088 0.000 2.392 19 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 19 V C 2.360 178.430 176.094 -0.040 0.000 1.059 19 V CA 1.427 63.697 62.300 -0.049 0.000 1.051 19 V CB -0.674 31.107 31.823 -0.070 0.000 0.658 19 V HN 0.398 nan 8.190 nan 0.000 0.455 20 L N -0.245 120.932 121.223 -0.077 0.000 1.994 20 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 20 L C 2.759 179.631 176.870 0.004 0.000 1.071 20 L CA 1.818 56.615 54.840 -0.072 0.000 0.745 20 L CB -0.404 41.562 42.059 -0.154 0.000 0.892 20 L HN 0.275 nan 8.230 nan 0.000 0.431 21 E N 0.054 120.275 120.200 0.034 0.000 2.077 21 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 21 E C 2.312 178.969 176.600 0.095 0.000 0.989 21 E CA 1.421 57.869 56.400 0.079 0.000 0.800 21 E CB -0.422 29.335 29.700 0.095 0.000 0.746 21 E HN 0.555 nan 8.360 nan 0.000 0.452 22 L N 0.348 121.612 121.223 0.067 0.000 2.017 22 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 22 L C 2.635 179.628 176.870 0.205 0.000 1.073 22 L CA 0.933 55.838 54.840 0.109 0.000 0.745 22 L CB -0.478 41.599 42.059 0.029 0.000 0.894 22 L HN 0.102 nan 8.230 nan 0.000 0.432 23 L N -0.786 120.506 121.223 0.114 0.000 2.046 23 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 23 L C 2.727 179.653 176.870 0.093 0.000 1.077 23 L CA 1.084 55.981 54.840 0.095 0.000 0.747 23 L CB -0.566 41.519 42.059 0.043 0.000 0.896 23 L HN 0.264 nan 8.230 nan 0.000 0.432 24 E N 0.201 120.454 120.200 0.087 0.000 2.153 24 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 24 E C 2.043 178.703 176.600 0.099 0.000 0.988 24 E CA 1.335 57.784 56.400 0.082 0.000 0.811 24 E CB -0.094 29.657 29.700 0.084 0.000 0.746 24 E HN 0.476 nan 8.360 nan 0.000 0.466 25 A N -0.277 122.638 122.820 0.158 0.000 2.251 25 A HA 0.305 4.625 4.320 -0.000 0.000 0.209 25 A C 1.622 179.253 177.584 0.080 0.000 1.187 25 A CA 1.008 53.154 52.037 0.183 0.000 0.823 25 A CB -0.071 19.121 19.000 0.321 0.000 0.846 25 A HN 0.277 nan 8.150 nan 0.000 0.486 26 G N -2.415 106.419 108.800 0.056 0.000 2.175 26 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 26 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 26 G C 0.056 174.883 174.900 -0.120 0.000 0.982 26 G CA 0.272 45.337 45.100 -0.058 0.000 0.641 26 G HN 0.432 nan 8.290 nan 0.000 0.527 27 Y N -0.470 119.850 120.300 0.033 0.000 2.298 27 Y HA 0.631 5.181 4.550 0.000 0.000 0.329 27 Y C 1.252 177.170 175.900 0.031 0.000 1.293 27 Y CA -0.397 57.724 58.100 0.035 0.000 1.388 27 Y CB 0.733 39.218 38.460 0.042 0.000 1.309 27 Y HN 0.052 nan 8.280 nan 0.000 0.544 28 L N 4.587 125.942 121.223 0.220 0.000 2.356 28 L HA 0.384 4.724 4.340 -0.000 0.000 0.264 28 L C -2.619 174.321 176.870 0.116 0.000 1.029 28 L CA -2.031 52.886 54.840 0.128 0.000 0.897 28 L CB 0.575 42.687 42.059 0.087 0.000 1.256 28 L HN 0.299 nan 8.230 nan 0.000 0.444 29 P HA 0.289 nan 4.420 nan 0.000 0.281 29 P C -0.699 176.603 177.300 0.003 0.000 1.249 29 P CA -0.411 62.717 63.100 0.047 0.000 0.810 29 P CB 2.141 33.865 31.700 0.039 0.000 1.008 30 V N 2.817 122.705 119.914 -0.044 0.000 2.483 30 V HA 0.289 4.409 4.120 -0.000 0.000 0.297 30 V C 0.090 176.127 176.094 -0.095 0.000 1.027 30 V CA -0.668 61.551 62.300 -0.135 0.000 0.855 30 V CB 2.029 33.623 31.823 -0.381 0.000 0.995 30 V HN 0.247 nan 8.190 nan 0.000 0.424 31 V N 6.222 126.131 119.914 -0.009 0.000 2.630 31 V HA 0.643 4.763 4.120 -0.000 0.000 0.305 31 V C -0.168 175.918 176.094 -0.014 0.000 1.046 31 V CA -0.607 61.729 62.300 0.060 0.000 0.934 31 V CB 1.907 33.856 31.823 0.210 0.000 1.003 31 V HN 0.844 nan 8.190 nan 0.000 0.451 32 I N -0.000 120.551 120.570 -0.031 0.000 2.730 32 I HA 0.857 5.027 4.170 -0.000 0.000 0.298 32 I C -1.277 174.827 176.117 -0.022 0.000 1.089 32 I CA -0.353 60.862 61.300 -0.142 0.000 1.041 32 I CB 2.530 40.450 38.000 -0.134 0.000 1.235 32 I HN 0.571 nan 8.210 nan 0.000 0.423 33 D N 3.260 123.610 120.400 -0.084 0.000 2.706 33 D HA 0.141 4.780 4.640 -0.000 0.000 0.227 33 D C -0.801 175.343 176.300 -0.260 0.000 1.233 33 D CA -0.312 53.598 54.000 -0.150 0.000 0.768 33 D CB 2.075 42.724 40.800 -0.251 0.000 1.490 33 D HN 0.834 nan 8.370 nan 0.000 0.458 34 N N 1.783 120.382 118.700 -0.168 0.000 2.205 34 N HA 0.050 4.790 4.740 -0.000 0.000 0.201 34 N C 0.568 176.161 175.510 0.138 0.000 1.128 34 N CA -0.031 53.019 53.050 0.000 0.000 0.867 34 N CB -0.295 38.238 38.487 0.077 0.000 0.996 34 N HN 0.552 nan 8.380 nan 0.000 0.503 35 F N -0.902 119.136 119.950 0.146 0.000 2.953 35 F HA -0.282 4.245 4.527 -0.000 0.000 0.292 35 F C 1.495 177.353 175.800 0.097 0.000 0.747 35 F CA 0.740 58.801 58.000 0.103 0.000 1.222 35 F CB -2.358 36.672 39.000 0.050 0.000 1.457 35 F HN 0.357 nan 8.300 nan 0.000 0.383 36 H N 0.550 119.711 119.070 0.152 0.000 2.422 36 H HA -0.089 4.467 4.556 -0.000 0.000 0.298 36 H C 1.613 177.014 175.328 0.122 0.000 1.098 36 H CA 2.392 58.511 56.048 0.118 0.000 1.315 36 H CB 0.103 29.903 29.762 0.062 0.000 1.382 36 H HN 0.288 nan 8.280 nan 0.000 0.523 37 N N -0.141 118.630 118.700 0.119 0.000 2.536 37 N HA 0.340 5.080 4.740 -0.000 0.000 0.286 37 N C -1.774 173.836 175.510 0.166 0.000 1.577 37 N CA 0.414 53.516 53.050 0.087 0.000 0.883 37 N CB 0.943 39.521 38.487 0.152 0.000 1.390 37 N HN 0.454 nan 8.380 nan 0.000 0.491 38 A N -0.049 122.911 122.820 0.234 0.000 2.515 38 A HA 0.517 4.837 4.320 -0.000 0.000 0.298 38 A C -1.446 176.401 177.584 0.439 0.000 1.059 38 A CA -0.682 51.547 52.037 0.320 0.000 0.698 38 A CB 0.637 19.776 19.000 0.232 0.000 1.289 38 A HN 0.230 nan 8.150 nan 0.000 0.404 39 F N 1.913 122.016 119.950 0.254 0.000 2.456 39 F HA 0.424 4.951 4.527 -0.000 0.000 0.358 39 F C 0.988 176.797 175.800 0.014 0.000 1.095 39 F CA 0.237 58.326 58.000 0.149 0.000 1.216 39 F CB 0.647 39.785 39.000 0.229 0.000 1.125 39 F HN 0.600 nan 8.300 nan 0.000 0.549 40 R N 3.998 124.021 120.500 -0.795 0.000 2.347 40 R HA 0.280 4.620 4.340 -0.000 0.000 0.304 40 R C 0.527 176.487 176.300 -0.566 0.000 1.072 40 R CA -0.100 55.463 56.100 -0.895 0.000 0.980 40 R CB 0.602 30.271 30.300 -1.052 0.000 0.986 40 R HN 0.912 nan 8.270 nan 0.000 0.448 41 G N 1.116 109.756 108.800 -0.266 0.000 2.684 41 G HA2 0.113 4.073 3.960 -0.000 0.000 0.255 41 G HA3 0.113 4.073 3.960 -0.000 0.000 0.255 41 G C 1.010 175.849 174.900 -0.102 0.000 1.219 41 G CA -0.186 44.861 45.100 -0.088 0.000 0.901 41 G HN 0.711 nan 8.290 nan 0.000 0.548 42 G N -0.316 108.472 108.800 -0.020 0.000 2.404 42 G HA2 0.231 4.191 3.960 -0.000 0.000 0.215 42 G HA3 0.231 4.191 3.960 -0.000 0.000 0.215 42 G C 1.054 175.931 174.900 -0.037 0.000 1.174 42 G CA 1.351 46.439 45.100 -0.020 0.000 0.780 42 G HN 0.944 nan 8.290 nan 0.000 0.537 43 G N -0.229 108.553 108.800 -0.029 0.000 2.773 43 G HA2 0.349 4.309 3.960 -0.000 0.000 0.186 43 G HA3 0.349 4.309 3.960 -0.000 0.000 0.186 43 G C 1.590 176.487 174.900 -0.007 0.000 1.411 43 G CA 0.943 46.034 45.100 -0.014 0.000 1.054 43 G HN 0.362 nan 8.290 nan 0.000 0.579 44 S N -0.665 115.054 115.700 0.031 0.000 2.368 44 S HA -0.011 4.458 4.470 -0.000 0.000 0.225 44 S C 1.246 175.901 174.600 0.092 0.000 1.030 44 S CA 0.464 58.720 58.200 0.093 0.000 0.999 44 S CB -0.604 62.671 63.200 0.124 0.000 0.844 44 S HN 0.266 nan 8.310 nan 0.000 0.459 45 L N 3.112 124.329 121.223 -0.010 0.000 2.417 45 L HA 0.334 4.674 4.340 -0.000 0.000 0.268 45 L C -2.336 174.397 176.870 -0.228 0.000 1.158 45 L CA -2.286 52.446 54.840 -0.180 0.000 0.819 45 L CB 0.064 42.031 42.059 -0.153 0.000 1.112 45 L HN 0.048 nan 8.230 nan 0.000 0.458 46 P HA 0.024 nan 4.420 nan 0.000 0.272 46 P C 0.197 177.366 177.300 -0.219 0.000 1.230 46 P CA -0.278 62.715 63.100 -0.179 0.000 0.788 46 P CB 0.782 32.445 31.700 -0.062 0.000 0.949 47 E N 1.775 121.869 120.200 -0.175 0.000 2.070 47 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 47 E C 1.858 178.126 176.600 -0.554 0.000 1.004 47 E CA 2.481 58.717 56.400 -0.272 0.000 0.805 47 E CB -0.986 28.640 29.700 -0.125 0.000 0.744 47 E HN 0.469 nan 8.360 nan 0.000 0.451 48 S N 0.077 115.247 115.700 -0.884 0.000 2.365 48 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 48 S C 2.168 176.537 174.600 -0.386 0.000 1.039 48 S CA 1.621 59.352 58.200 -0.782 0.000 1.033 48 S CB -0.789 62.064 63.200 -0.577 0.000 0.887 48 S HN 0.350 nan 8.310 nan 0.000 0.447 49 L N 0.778 121.805 121.223 -0.327 0.000 2.156 49 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 49 L C 3.108 179.867 176.870 -0.186 0.000 1.095 49 L CA 1.203 55.895 54.840 -0.247 0.000 0.770 49 L CB -0.540 41.356 42.059 -0.272 0.000 0.914 49 L HN 0.306 nan 8.230 nan 0.000 0.439 50 R N 0.716 121.105 120.500 -0.185 0.000 2.096 50 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 50 R C 2.483 178.727 176.300 -0.094 0.000 1.127 50 R CA 1.359 57.390 56.100 -0.115 0.000 0.968 50 R CB -0.026 30.218 30.300 -0.094 0.000 0.861 50 R HN 0.308 nan 8.270 nan 0.000 0.440 51 R N -0.402 120.030 120.500 -0.113 0.000 2.081 51 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 51 R C 2.274 178.510 176.300 -0.106 0.000 1.131 51 R CA 1.461 57.516 56.100 -0.075 0.000 0.960 51 R CB -0.280 30.007 30.300 -0.022 0.000 0.856 51 R HN 0.103 nan 8.270 nan 0.000 0.436 52 V N 1.221 121.044 119.914 -0.151 0.000 2.427 52 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 52 V C 2.496 178.526 176.094 -0.107 0.000 1.051 52 V CA 1.856 64.057 62.300 -0.165 0.000 1.048 52 V CB -0.508 31.208 31.823 -0.180 0.000 0.666 52 V HN 0.385 nan 8.190 nan 0.000 0.456 53 Q N 0.160 119.910 119.800 -0.084 0.000 2.096 53 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 53 Q C 2.142 178.119 176.000 -0.038 0.000 0.982 53 Q CA 2.285 58.059 55.803 -0.049 0.000 0.850 53 Q CB -0.084 28.631 28.738 -0.039 0.000 0.901 53 Q HN 0.756 nan 8.270 nan 0.000 0.422 54 E N 0.229 120.404 120.200 -0.041 0.000 2.072 54 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 54 E C 2.115 178.701 176.600 -0.024 0.000 0.985 54 E CA 1.190 57.575 56.400 -0.025 0.000 0.801 54 E CB -0.062 29.628 29.700 -0.016 0.000 0.750 54 E HN 0.372 nan 8.360 nan 0.000 0.452 55 L N 0.821 122.015 121.223 -0.048 0.000 2.093 55 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 55 L C 2.770 179.621 176.870 -0.032 0.000 1.085 55 L CA 1.598 56.409 54.840 -0.048 0.000 0.755 55 L CB -0.600 41.378 42.059 -0.135 0.000 0.904 55 L HN 0.331 nan 8.230 nan 0.000 0.435 56 T N -4.336 110.193 114.554 -0.041 0.000 3.054 56 T HA 0.158 4.508 4.350 -0.000 0.000 0.259 56 T C 1.544 176.243 174.700 -0.001 0.000 1.092 56 T CA 0.596 62.687 62.100 -0.016 0.000 1.121 56 T CB 0.426 69.282 68.868 -0.019 0.000 0.912 56 T HN 0.443 nan 8.240 nan 0.000 0.489 57 G N 1.955 110.752 108.800 -0.005 0.000 2.159 57 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.256 57 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.256 57 G C 0.073 174.976 174.900 0.005 0.000 0.977 57 G CA -0.059 45.043 45.100 0.002 0.000 0.652 57 G HN 0.719 nan 8.290 nan 0.000 0.531 58 R N 0.304 120.807 120.500 0.004 0.000 2.711 58 R HA 0.624 4.964 4.340 -0.000 0.000 0.284 58 R C -0.100 176.206 176.300 0.010 0.000 0.968 58 R CA -0.544 55.562 56.100 0.011 0.000 0.924 58 R CB 1.386 31.697 30.300 0.018 0.000 1.162 58 R HN 0.157 nan 8.270 nan 0.000 0.465 59 S N 0.792 116.504 115.700 0.020 0.000 2.562 59 S HA 0.124 4.594 4.470 -0.000 0.000 0.281 59 S C 0.252 174.871 174.600 0.032 0.000 1.333 59 S CA -0.494 57.722 58.200 0.026 0.000 1.052 59 S CB 0.786 64.007 63.200 0.036 0.000 0.884 59 S HN 0.273 nan 8.310 nan 0.000 0.506 60 V N 3.669 123.603 119.914 0.034 0.000 2.328 60 V HA 0.225 4.345 4.120 -0.000 0.000 0.278 60 V C 0.260 176.410 176.094 0.093 0.000 1.021 60 V CA -0.539 61.788 62.300 0.045 0.000 0.838 60 V CB 1.071 32.901 31.823 0.011 0.000 0.999 60 V HN 0.813 nan 8.190 nan 0.000 0.447 61 E N 4.407 124.664 120.200 0.094 0.000 2.259 61 E HA 0.428 4.778 4.350 -0.000 0.000 0.281 61 E C -1.111 175.591 176.600 0.169 0.000 1.037 61 E CA -0.108 56.364 56.400 0.119 0.000 0.854 61 E CB 1.482 31.224 29.700 0.070 0.000 1.051 61 E HN 0.522 nan 8.360 nan 0.000 0.409 62 F N 2.152 122.119 119.950 0.028 0.000 2.601 62 F HA 0.376 4.903 4.527 -0.000 0.000 0.309 62 F C -1.203 174.631 175.800 0.056 0.000 1.089 62 F CA -0.684 57.328 58.000 0.020 0.000 0.940 62 F CB 1.848 40.860 39.000 0.020 0.000 1.273 62 F HN 0.179 nan 8.300 nan 0.000 0.450 63 E N 3.347 122.830 120.200 -1.195 0.000 2.278 63 E HA 0.131 4.481 4.350 -0.000 0.000 0.272 63 E C -1.572 174.329 176.600 -1.164 0.000 0.890 63 E CA -0.662 55.217 56.400 -0.869 0.000 0.770 63 E CB 2.079 31.589 29.700 -0.318 0.000 1.212 63 E HN 0.792 nan 8.360 nan 0.000 0.415 64 E N 4.424 124.237 120.200 -0.646 0.000 2.257 64 E HA 0.366 4.716 4.350 -0.000 0.000 0.278 64 E C -0.381 176.151 176.600 -0.113 0.000 1.049 64 E CA 0.005 56.280 56.400 -0.207 0.000 0.876 64 E CB 0.345 30.174 29.700 0.216 0.000 1.035 64 E HN 0.492 nan 8.360 nan 0.000 0.419 65 M N 2.564 122.108 119.600 -0.093 0.000 2.790 65 M HA 0.393 4.873 4.480 -0.000 0.000 0.272 65 M C -1.975 174.321 176.300 -0.006 0.000 1.168 65 M CA -1.094 54.187 55.300 -0.031 0.000 0.829 65 M CB 1.904 34.484 32.600 -0.033 0.000 1.675 65 M HN 0.204 nan 8.290 nan 0.000 0.505 66 D N 2.089 122.501 120.400 0.021 0.000 2.217 66 D HA 0.434 5.074 4.640 -0.000 0.000 0.243 66 D C 1.045 177.364 176.300 0.031 0.000 1.054 66 D CA -0.564 53.454 54.000 0.030 0.000 0.838 66 D CB 1.710 42.533 40.800 0.039 0.000 1.162 66 D HN 0.824 nan 8.370 nan 0.000 0.472 67 I N 0.937 121.531 120.570 0.040 0.000 2.850 67 I HA -0.123 4.047 4.170 -0.000 0.000 0.266 67 I C 1.209 177.340 176.117 0.024 0.000 1.257 67 I CA 0.756 62.080 61.300 0.040 0.000 1.465 67 I CB -0.100 37.941 38.000 0.068 0.000 1.091 67 I HN 0.253 nan 8.210 nan 0.000 0.467 68 L N 0.803 122.041 121.223 0.024 0.000 2.591 68 L HA 0.152 4.492 4.340 -0.000 0.000 0.228 68 L C 0.513 177.394 176.870 0.018 0.000 1.133 68 L CA 0.269 55.119 54.840 0.017 0.000 0.880 68 L CB -0.378 41.692 42.059 0.018 0.000 1.033 68 L HN 0.227 nan 8.230 nan 0.000 0.450 69 D N 0.572 120.985 120.400 0.023 0.000 2.467 69 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 69 D C 0.997 177.313 176.300 0.026 0.000 1.103 69 D CA -0.059 53.956 54.000 0.026 0.000 0.886 69 D CB 1.139 41.958 40.800 0.031 0.000 1.025 69 D HN 0.121 nan 8.370 nan 0.000 0.514 70 Q N 2.866 122.677 119.800 0.019 0.000 2.096 70 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 70 Q C 1.486 177.506 176.000 0.034 0.000 0.982 70 Q CA 1.927 57.739 55.803 0.017 0.000 0.850 70 Q CB -0.105 28.637 28.738 0.007 0.000 0.901 70 Q HN 0.632 nan 8.270 nan 0.000 0.422 71 G N 0.574 109.395 108.800 0.035 0.000 2.480 71 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 71 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 71 G C 1.511 176.446 174.900 0.058 0.000 1.200 71 G CA 1.327 46.453 45.100 0.043 0.000 0.782 71 G HN 0.532 nan 8.290 nan 0.000 0.554 72 A N 0.440 123.292 122.820 0.055 0.000 1.908 72 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 72 A C 2.485 180.129 177.584 0.100 0.000 1.181 72 A CA 1.445 53.520 52.037 0.064 0.000 0.627 72 A CB -0.449 18.579 19.000 0.047 0.000 0.818 72 A HN 0.366 nan 8.150 nan 0.000 0.445 73 L N -1.175 120.109 121.223 0.102 0.000 2.046 73 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 73 L C 2.912 179.911 176.870 0.215 0.000 1.077 73 L CA 1.705 56.645 54.840 0.167 0.000 0.747 73 L CB -0.544 41.565 42.059 0.084 0.000 0.896 73 L HN 0.511 nan 8.230 nan 0.000 0.432 74 Q N -0.305 119.574 119.800 0.132 0.000 2.084 74 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 74 Q C 2.431 178.544 176.000 0.188 0.000 0.978 74 Q CA 1.483 57.386 55.803 0.167 0.000 0.844 74 Q CB 0.052 28.877 28.738 0.145 0.000 0.898 74 Q HN 0.374 nan 8.270 nan 0.000 0.426 75 R N -0.065 120.521 120.500 0.144 0.000 2.073 75 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 75 R C 2.373 178.747 176.300 0.124 0.000 1.134 75 R CA 1.245 57.411 56.100 0.109 0.000 0.952 75 R CB -0.396 29.949 30.300 0.075 0.000 0.850 75 R HN 0.224 nan 8.270 nan 0.000 0.433 76 L N -0.012 121.328 121.223 0.194 0.000 2.042 76 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 76 L C 1.818 178.838 176.870 0.250 0.000 1.076 76 L CA 1.748 56.748 54.840 0.267 0.000 0.749 76 L CB -0.374 41.859 42.059 0.290 0.000 0.893 76 L HN 0.020 nan 8.230 nan 0.000 0.432 77 F N -0.193 119.797 119.950 0.067 0.000 2.365 77 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 77 F C 2.282 177.997 175.800 -0.141 0.000 1.090 77 F CA 0.997 58.920 58.000 -0.128 0.000 1.408 77 F CB -0.378 38.153 39.000 -0.782 0.000 1.060 77 F HN 0.034 nan 8.300 nan 0.000 0.534 78 K N 0.206 120.676 120.400 0.117 0.000 2.167 78 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 78 K C 2.077 178.642 176.600 -0.059 0.000 1.052 78 K CA 0.752 57.095 56.287 0.095 0.000 0.956 78 K CB -0.232 32.333 32.500 0.108 0.000 0.735 78 K HN 0.259 nan 8.250 nan 0.000 0.451 79 K N -0.112 120.197 120.400 -0.152 0.000 2.116 79 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 79 K C -0.068 176.140 176.600 -0.652 0.000 1.052 79 K CA 0.883 56.930 56.287 -0.401 0.000 0.952 79 K CB 0.252 32.457 32.500 -0.492 0.000 0.729 79 K HN -0.075 nan 8.250 nan 0.000 0.446 80 Y N -0.133 119.917 120.300 -0.416 0.000 2.549 80 Y HA 0.271 4.821 4.550 -0.000 0.000 0.339 80 Y C -0.416 175.020 175.900 -0.773 0.000 1.053 80 Y CA -1.166 56.532 58.100 -0.670 0.000 1.105 80 Y CB 2.263 39.992 38.460 -1.218 0.000 1.258 80 Y HN -0.181 nan 8.280 nan 0.000 0.478 81 S N 2.583 118.041 115.700 -0.403 0.000 2.512 81 S HA 0.449 4.918 4.470 -0.000 0.000 0.291 81 S C -0.903 173.536 174.600 -0.269 0.000 1.151 81 S CA -0.715 57.323 58.200 -0.270 0.000 1.120 81 S CB -0.782 62.354 63.200 -0.106 0.000 1.029 81 S HN 0.384 nan 8.310 nan 0.000 0.485 82 F N 2.698 122.612 119.950 -0.061 0.000 2.399 82 F HA 0.279 4.806 4.527 0.000 0.000 0.342 82 F C 1.607 177.395 175.800 -0.020 0.000 1.106 82 F CA -0.901 57.044 58.000 -0.092 0.000 1.196 82 F CB 0.925 39.787 39.000 -0.230 0.000 1.163 82 F HN 0.518 nan 8.300 nan 0.000 0.547 83 M N 1.701 121.429 119.600 0.214 0.000 2.567 83 M HA 0.586 5.066 4.480 -0.000 0.000 0.261 83 M C -0.009 176.353 176.300 0.102 0.000 1.180 83 M CA 0.507 55.884 55.300 0.128 0.000 1.143 83 M CB 0.723 33.388 32.600 0.109 0.000 1.319 83 M HN 0.439 nan 8.290 nan 0.000 0.490 84 A N 0.152 123.034 122.820 0.104 0.000 2.599 84 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 84 A C -1.464 176.103 177.584 -0.027 0.000 1.101 84 A CA -0.707 51.356 52.037 0.044 0.000 0.674 84 A CB 1.562 20.588 19.000 0.043 0.000 1.277 84 A HN 0.069 nan 8.150 nan 0.000 0.419 85 V N 1.077 120.977 119.914 -0.024 0.000 2.638 85 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 85 V C -0.789 175.297 176.094 -0.013 0.000 1.052 85 V CA -0.186 62.072 62.300 -0.069 0.000 0.885 85 V CB 1.625 33.432 31.823 -0.027 0.000 0.999 85 V HN 0.675 nan 8.190 nan 0.000 0.424 86 I N 4.079 124.622 120.570 -0.044 0.000 2.355 86 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 86 I C -0.684 175.377 176.117 -0.094 0.000 0.999 86 I CA -0.560 60.686 61.300 -0.091 0.000 1.163 86 I CB 1.179 39.103 38.000 -0.125 0.000 1.316 86 I HN 0.668 nan 8.210 nan 0.000 0.454 87 H N 6.692 125.645 119.070 -0.195 0.000 2.724 87 H HA 0.352 4.908 4.556 -0.000 0.000 0.278 87 H C -0.444 174.804 175.328 -0.133 0.000 1.159 87 H CA -0.607 55.398 56.048 -0.071 0.000 1.254 87 H CB 0.383 30.218 29.762 0.122 0.000 1.412 87 H HN 0.430 nan 8.280 nan 0.000 0.488 88 F N 2.299 122.191 119.950 -0.097 0.000 2.656 88 F HA 0.350 4.877 4.527 -0.000 0.000 0.291 88 F C 1.686 177.366 175.800 -0.200 0.000 1.122 88 F CA 0.409 58.320 58.000 -0.148 0.000 1.427 88 F CB -0.172 38.799 39.000 -0.049 0.000 1.125 88 F HN 0.555 nan 8.300 nan 0.000 0.583 89 A N 0.937 123.768 122.820 0.019 0.000 2.567 89 A HA 0.453 4.773 4.320 -0.000 0.000 0.240 89 A C 0.761 178.330 177.584 -0.025 0.000 1.053 89 A CA 1.120 53.186 52.037 0.049 0.000 0.755 89 A CB -0.862 18.232 19.000 0.156 0.000 0.978 89 A HN 0.569 nan 8.150 nan 0.000 0.507 90 G N 0.418 109.222 108.800 0.006 0.000 2.337 90 G HA2 0.421 4.381 3.960 -0.000 0.000 0.298 90 G HA3 0.421 4.381 3.960 -0.000 0.000 0.298 90 G C -1.185 173.673 174.900 -0.071 0.000 1.335 90 G CA -0.936 44.148 45.100 -0.027 0.000 0.875 90 G HN 0.862 nan 8.290 nan 0.000 0.579 91 L N 0.068 121.172 121.223 -0.198 0.000 2.325 91 L HA 0.626 4.966 4.340 -0.000 0.000 0.279 91 L C 0.983 177.788 176.870 -0.108 0.000 1.054 91 L CA -0.691 53.935 54.840 -0.356 0.000 0.804 91 L CB 1.826 43.238 42.059 -1.077 0.000 1.200 91 L HN 0.915 nan 8.230 nan 0.000 0.436 92 K N 0.496 120.859 120.400 -0.061 0.000 2.562 92 K HA 0.440 4.760 4.320 -0.000 0.000 0.201 92 K C -0.156 176.130 176.600 -0.523 0.000 1.131 92 K CA -0.364 55.719 56.287 -0.339 0.000 1.059 92 K CB 1.027 33.456 32.500 -0.118 0.000 0.913 92 K HN 0.457 nan 8.250 nan 0.000 0.563 93 A N 1.259 124.015 122.820 -0.106 0.000 2.302 93 A HA 0.366 4.686 4.320 -0.000 0.000 0.295 93 A C 1.214 178.616 177.584 -0.302 0.000 1.235 93 A CA -0.696 51.254 52.037 -0.145 0.000 0.876 93 A CB 0.669 19.689 19.000 0.033 0.000 1.133 93 A HN 0.064 nan 8.150 nan 0.000 0.533 94 V N 3.845 123.590 119.914 -0.282 0.000 2.231 94 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 94 V C 2.753 178.729 176.094 -0.196 0.000 1.054 94 V CA 2.928 65.121 62.300 -0.179 0.000 1.015 94 V CB -1.127 30.657 31.823 -0.064 0.000 0.638 94 V HN 1.009 nan 8.190 nan 0.000 0.444 95 G N -1.141 107.564 108.800 -0.158 0.000 2.418 95 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 95 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 95 G C 1.541 176.333 174.900 -0.180 0.000 1.158 95 G CA 0.948 45.949 45.100 -0.166 0.000 0.771 95 G HN 0.603 nan 8.290 nan 0.000 0.545 96 E N 1.052 121.150 120.200 -0.170 0.000 2.077 96 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 96 E C 2.699 179.111 176.600 -0.313 0.000 0.989 96 E CA 1.538 57.858 56.400 -0.133 0.000 0.800 96 E CB -0.217 29.503 29.700 0.033 0.000 0.746 96 E HN 0.508 nan 8.360 nan 0.000 0.452 97 S N -0.088 115.187 115.700 -0.709 0.000 2.383 97 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 97 S C 2.082 176.427 174.600 -0.425 0.000 1.030 97 S CA 1.379 58.968 58.200 -1.019 0.000 1.002 97 S CB -0.627 61.836 63.200 -1.230 0.000 0.829 97 S HN 0.187 nan 8.310 nan 0.000 0.467 98 V N 1.892 121.641 119.914 -0.274 0.000 2.407 98 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 98 V C 2.863 178.897 176.094 -0.100 0.000 1.055 98 V CA 1.940 64.151 62.300 -0.150 0.000 1.049 98 V CB -0.720 31.034 31.823 -0.114 0.000 0.662 98 V HN 0.549 nan 8.190 nan 0.000 0.455 99 Q N -0.151 119.588 119.800 -0.102 0.000 2.302 99 Q HA 0.064 4.404 4.340 -0.000 0.000 0.202 99 Q C 1.019 177.011 176.000 -0.013 0.000 0.936 99 Q CA 0.687 56.462 55.803 -0.046 0.000 0.886 99 Q CB 0.152 28.868 28.738 -0.037 0.000 0.986 99 Q HN 0.558 nan 8.270 nan 0.000 0.487 100 K N 0.986 121.374 120.400 -0.020 0.000 3.163 100 K HA 0.197 4.517 4.320 -0.000 0.000 0.186 100 K C -1.979 174.671 176.600 0.083 0.000 1.111 100 K CA -1.299 55.025 56.287 0.061 0.000 0.918 100 K CB 1.301 33.878 32.500 0.129 0.000 1.059 100 K HN -0.126 nan 8.250 nan 0.000 0.558 101 P HA -0.226 nan 4.420 nan 0.000 0.216 101 P C 1.215 178.595 177.300 0.133 0.000 1.153 101 P CA 1.269 64.377 63.100 0.015 0.000 0.858 101 P CB 0.231 32.014 31.700 0.138 0.000 0.789 102 L N -0.458 120.895 121.223 0.217 0.000 2.083 102 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 102 L C 2.245 179.226 176.870 0.184 0.000 1.083 102 L CA 1.596 56.582 54.840 0.243 0.000 0.752 102 L CB -1.071 41.092 42.059 0.173 0.000 0.899 102 L HN -0.040 nan 8.230 nan 0.000 0.433 103 D N -0.729 119.766 120.400 0.158 0.000 2.144 103 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 103 D C 2.076 178.385 176.300 0.016 0.000 0.984 103 D CA 1.411 55.466 54.000 0.092 0.000 0.834 103 D CB -0.166 40.697 40.800 0.104 0.000 0.955 103 D HN 0.284 nan 8.370 nan 0.000 0.465 104 Y N -0.032 120.216 120.300 -0.087 0.000 2.163 104 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 104 Y C 2.358 178.174 175.900 -0.141 0.000 1.136 104 Y CA 0.912 58.917 58.100 -0.157 0.000 1.147 104 Y CB -0.907 37.394 38.460 -0.266 0.000 0.987 104 Y HN 0.123 nan 8.280 nan 0.000 0.509 105 Y N -0.613 119.795 120.300 0.179 0.000 2.224 105 Y HA -0.257 4.293 4.550 -0.000 0.000 0.289 105 Y C 2.748 178.692 175.900 0.073 0.000 1.146 105 Y CA 1.336 59.507 58.100 0.119 0.000 1.182 105 Y CB -0.253 38.278 38.460 0.118 0.000 0.983 105 Y HN -0.027 nan 8.280 nan 0.000 0.524 106 R N 0.298 120.915 120.500 0.195 0.000 2.075 106 R HA -0.165 4.174 4.340 -0.000 0.000 0.230 106 R C 2.079 178.409 176.300 0.051 0.000 1.140 106 R CA 2.143 58.305 56.100 0.103 0.000 0.928 106 R CB -0.722 29.620 30.300 0.070 0.000 0.834 106 R HN 0.165 nan 8.270 nan 0.000 0.429 107 V N 1.862 121.769 119.914 -0.012 0.000 2.358 107 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 107 V C 1.897 177.999 176.094 0.013 0.000 1.047 107 V CA 1.995 64.269 62.300 -0.044 0.000 1.035 107 V CB -0.642 31.079 31.823 -0.169 0.000 0.658 107 V HN 0.434 nan 8.190 nan 0.000 0.452 108 N N -0.109 118.604 118.700 0.022 0.000 2.173 108 N HA 0.028 4.768 4.740 -0.000 0.000 0.184 108 N C 1.783 177.370 175.510 0.127 0.000 1.025 108 N CA 1.152 54.256 53.050 0.091 0.000 0.852 108 N CB -0.291 38.248 38.487 0.087 0.000 0.998 108 N HN 0.325 nan 8.380 nan 0.000 0.427 109 L N 0.517 121.827 121.223 0.146 0.000 2.022 109 L HA -0.072 4.268 4.340 -0.000 0.000 0.204 109 L C 2.594 179.505 176.870 0.069 0.000 1.076 109 L CA 1.618 56.537 54.840 0.132 0.000 0.749 109 L CB -1.020 41.169 42.059 0.216 0.000 0.903 109 L HN 0.308 nan 8.230 nan 0.000 0.439 110 T N -2.265 112.333 114.554 0.074 0.000 2.720 110 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 110 T C 1.863 176.575 174.700 0.019 0.000 1.037 110 T CA 1.333 63.453 62.100 0.034 0.000 1.144 110 T CB -0.874 68.015 68.868 0.035 0.000 0.864 110 T HN 0.389 nan 8.240 nan 0.000 0.444 111 G N 0.857 109.681 108.800 0.040 0.000 2.418 111 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 111 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 111 G C 1.749 176.657 174.900 0.014 0.000 1.158 111 G CA 1.358 46.481 45.100 0.040 0.000 0.771 111 G HN 0.559 nan 8.290 nan 0.000 0.545 112 T N 1.240 115.818 114.554 0.040 0.000 2.777 112 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 112 T C 2.392 177.011 174.700 -0.134 0.000 1.040 112 T CA 0.776 62.842 62.100 -0.057 0.000 1.141 112 T CB -0.113 68.759 68.868 0.007 0.000 0.868 112 T HN 0.239 nan 8.240 nan 0.000 0.444 113 I N 1.138 121.653 120.570 -0.091 0.000 2.163 113 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 113 I C 2.825 178.884 176.117 -0.097 0.000 1.085 113 I CA 1.393 62.630 61.300 -0.105 0.000 1.347 113 I CB -0.366 37.586 38.000 -0.079 0.000 1.044 113 I HN 0.202 nan 8.210 nan 0.000 0.408 114 Q N 1.041 120.798 119.800 -0.073 0.000 2.061 114 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 114 Q C 2.076 178.017 176.000 -0.099 0.000 0.984 114 Q CA 1.940 57.703 55.803 -0.068 0.000 0.846 114 Q CB -0.479 28.234 28.738 -0.041 0.000 0.902 114 Q HN 0.458 nan 8.270 nan 0.000 0.421 115 L N -0.388 120.757 121.223 -0.130 0.000 2.017 115 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 115 L C 2.039 178.824 176.870 -0.140 0.000 1.073 115 L CA 1.714 56.455 54.840 -0.166 0.000 0.745 115 L CB -0.554 41.333 42.059 -0.288 0.000 0.894 115 L HN 0.398 nan 8.230 nan 0.000 0.432 116 L N -0.626 120.519 121.223 -0.129 0.000 2.042 116 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 116 L C 2.559 179.425 176.870 -0.007 0.000 1.076 116 L CA 1.584 56.389 54.840 -0.058 0.000 0.749 116 L CB -0.733 41.217 42.059 -0.182 0.000 0.893 116 L HN 0.380 nan 8.230 nan 0.000 0.432 117 E N 0.084 120.246 120.200 -0.062 0.000 2.077 117 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 117 E C 2.285 178.856 176.600 -0.050 0.000 0.989 117 E CA 1.056 57.431 56.400 -0.042 0.000 0.800 117 E CB -0.009 29.658 29.700 -0.055 0.000 0.746 117 E HN 0.399 nan 8.360 nan 0.000 0.452 118 I N 0.869 121.359 120.570 -0.133 0.000 2.226 118 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 118 I C 2.448 178.375 176.117 -0.316 0.000 1.100 118 I CA 1.336 62.481 61.300 -0.259 0.000 1.374 118 I CB -0.686 37.011 38.000 -0.506 0.000 1.057 118 I HN 0.229 nan 8.210 nan 0.000 0.413 119 M N 0.263 119.707 119.600 -0.261 0.000 2.065 119 M HA -0.263 4.217 4.480 -0.000 0.000 0.259 119 M C 2.373 178.711 176.300 0.064 0.000 1.069 119 M CA 1.874 57.134 55.300 -0.066 0.000 1.110 119 M CB -0.529 32.164 32.600 0.155 0.000 1.328 119 M HN 0.111 nan 8.290 nan 0.000 0.405 120 K N 0.636 121.159 120.400 0.204 0.000 2.044 120 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 120 K C 1.943 178.590 176.600 0.077 0.000 1.049 120 K CA 1.788 58.218 56.287 0.239 0.000 0.927 120 K CB -0.203 32.474 32.500 0.296 0.000 0.713 120 K HN 0.294 nan 8.250 nan 0.000 0.443 121 A N 0.579 123.417 122.820 0.030 0.000 1.940 121 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 121 A C 1.501 179.011 177.584 -0.124 0.000 1.176 121 A CA 1.859 53.862 52.037 -0.057 0.000 0.631 121 A CB -0.796 18.148 19.000 -0.094 0.000 0.814 121 A HN 0.540 nan 8.150 nan 0.000 0.446 122 H N -1.546 117.501 119.070 -0.038 0.000 2.539 122 H HA 0.354 4.910 4.556 -0.000 0.000 0.267 122 H C 1.504 176.861 175.328 0.048 0.000 0.982 122 H CA 0.549 56.623 56.048 0.043 0.000 1.146 122 H CB 0.101 29.965 29.762 0.171 0.000 1.382 122 H HN 0.630 nan 8.280 nan 0.000 0.577 123 G N 0.527 109.365 108.800 0.064 0.000 2.160 123 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 123 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 123 G C -0.101 174.772 174.900 -0.045 0.000 1.008 123 G CA 0.439 45.528 45.100 -0.018 0.000 0.724 123 G HN 0.264 nan 8.290 nan 0.000 0.514 124 V N 0.478 120.391 119.914 -0.003 0.000 2.247 124 V HA 0.334 4.454 4.120 -0.000 0.000 0.262 124 V C 0.792 176.685 176.094 -0.335 0.000 1.096 124 V CA -0.049 62.245 62.300 -0.010 0.000 0.895 124 V CB 0.943 32.936 31.823 0.283 0.000 1.141 124 V HN 0.373 nan 8.190 nan 0.000 0.478 125 K N 3.017 123.059 120.400 -0.596 0.000 2.965 125 K HA 0.344 4.664 4.320 -0.000 0.000 0.216 125 K C -0.191 175.999 176.600 -0.683 0.000 1.164 125 K CA -0.198 55.281 56.287 -1.346 0.000 1.153 125 K CB 0.174 31.703 32.500 -1.619 0.000 1.045 125 K HN 0.461 nan 8.250 nan 0.000 0.460 126 N N 1.807 120.339 118.700 -0.280 0.000 2.491 126 N HA 0.273 5.013 4.740 -0.000 0.000 0.274 126 N C -1.602 173.951 175.510 0.071 0.000 1.023 126 N CA -0.549 52.483 53.050 -0.030 0.000 0.902 126 N CB 2.086 40.567 38.487 -0.010 0.000 1.267 126 N HN 0.065 nan 8.380 nan 0.000 0.503 127 L N 1.956 123.281 121.223 0.169 0.000 2.388 127 L HA 0.643 4.983 4.340 -0.000 0.000 0.264 127 L C -1.425 175.530 176.870 0.142 0.000 0.998 127 L CA -0.724 54.224 54.840 0.180 0.000 0.817 127 L CB 2.167 44.400 42.059 0.291 0.000 1.338 127 L HN 0.167 nan 8.230 nan 0.000 0.414 128 V N 4.866 124.847 119.914 0.112 0.000 2.407 128 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 128 V C -0.748 175.418 176.094 0.120 0.000 1.018 128 V CA -0.396 61.954 62.300 0.083 0.000 0.842 128 V CB 1.250 33.092 31.823 0.032 0.000 0.996 128 V HN 0.666 nan 8.190 nan 0.000 0.426 129 F N 3.165 123.079 119.950 -0.060 0.000 2.469 129 F HA 0.524 5.051 4.527 -0.000 0.000 0.332 129 F C 0.712 176.394 175.800 -0.197 0.000 1.103 129 F CA -0.334 57.612 58.000 -0.091 0.000 0.979 129 F CB 1.890 40.858 39.000 -0.052 0.000 1.137 129 F HN 0.409 nan 8.300 nan 0.000 0.463 130 S N 4.424 119.533 115.700 -0.984 0.000 2.700 130 S HA 0.120 4.590 4.470 -0.000 0.000 0.321 130 S C 0.116 173.732 174.600 -1.641 0.000 1.161 130 S CA -0.301 57.242 58.200 -1.095 0.000 1.078 130 S CB 0.402 63.310 63.200 -0.486 0.000 1.302 130 S HN 0.675 nan 8.310 nan 0.000 0.540 131 S N 2.321 117.233 115.700 -1.314 0.000 2.566 131 S HA 0.773 5.243 4.470 -0.000 0.000 0.277 131 S C 0.090 174.275 174.600 -0.692 0.000 1.150 131 S CA -0.481 57.201 58.200 -0.863 0.000 1.032 131 S CB 1.204 64.170 63.200 -0.390 0.000 1.157 131 S HN 0.633 nan 8.310 nan 0.000 0.507 132 S N -1.463 113.958 115.700 -0.464 0.000 2.565 132 S HA 0.592 5.062 4.470 -0.000 0.000 0.269 132 S C 0.265 174.609 174.600 -0.426 0.000 1.153 132 S CA 0.035 58.012 58.200 -0.372 0.000 0.835 132 S CB 0.758 63.809 63.200 -0.249 0.000 1.122 132 S HN 1.090 nan 8.310 nan 0.000 0.462 133 A N 1.889 124.395 122.820 -0.524 0.000 2.125 133 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 133 A C 1.996 179.381 177.584 -0.331 0.000 1.156 133 A CA 2.171 53.832 52.037 -0.626 0.000 0.671 133 A CB -1.237 16.972 19.000 -1.317 0.000 0.794 133 A HN 0.982 nan 8.150 nan 0.000 0.459 134 T N -0.274 114.122 114.554 -0.263 0.000 3.007 134 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 134 T C 1.725 176.283 174.700 -0.236 0.000 1.107 134 T CA 1.659 63.652 62.100 -0.177 0.000 1.118 134 T CB -0.787 68.038 68.868 -0.071 0.000 0.889 134 T HN 0.656 nan 8.240 nan 0.000 0.506 135 V N -1.406 118.298 119.914 -0.348 0.000 2.913 135 V HA -0.020 4.100 4.120 -0.000 0.000 0.260 135 V C 1.823 177.687 176.094 -0.383 0.000 1.098 135 V CA 1.152 63.243 62.300 -0.349 0.000 1.121 135 V CB -1.480 30.165 31.823 -0.297 0.000 0.714 135 V HN 0.622 nan 8.190 nan 0.000 0.487 136 Y N 2.093 122.264 120.300 -0.215 0.000 2.561 136 Y HA 0.407 4.957 4.550 -0.001 0.000 0.291 136 Y C 2.088 177.891 175.900 -0.162 0.000 1.141 136 Y CA 0.443 58.413 58.100 -0.217 0.000 1.303 136 Y CB -0.345 37.854 38.460 -0.435 0.000 1.015 136 Y HN 0.562 nan 8.280 nan 0.000 0.547 137 G N 1.134 109.901 108.800 -0.054 0.000 2.564 137 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.273 137 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.273 137 G C -0.233 174.651 174.900 -0.026 0.000 1.242 137 G CA -0.017 45.050 45.100 -0.055 0.000 0.951 137 G HN 0.464 nan 8.290 nan 0.000 0.564 138 N N 2.108 120.804 118.700 -0.006 0.000 2.420 138 N HA 0.371 5.111 4.740 -0.000 0.000 0.262 138 N C -2.330 173.188 175.510 0.013 0.000 1.144 138 N CA -1.088 51.960 53.050 -0.003 0.000 0.952 138 N CB 0.561 39.055 38.487 0.012 0.000 1.081 138 N HN 0.207 nan 8.380 nan 0.000 0.480 139 P HA -0.035 nan 4.420 nan 0.000 0.262 139 P C -0.203 177.135 177.300 0.063 0.000 1.182 139 P CA 0.352 63.402 63.100 -0.082 0.000 0.761 139 P CB 0.617 32.183 31.700 -0.222 0.000 0.795 140 Q N 1.574 121.524 119.800 0.250 0.000 2.396 140 Q HA 0.072 4.412 4.340 -0.000 0.000 0.209 140 Q C -0.169 175.941 176.000 0.183 0.000 0.906 140 Q CA 0.593 56.473 55.803 0.128 0.000 0.927 140 Q CB 0.128 28.867 28.738 0.001 0.000 1.069 140 Q HN 0.645 nan 8.270 nan 0.000 0.523 141 Y N -2.931 117.428 120.300 0.098 0.000 2.624 141 Y HA 0.663 5.213 4.550 -0.001 0.000 0.334 141 Y C -1.653 174.186 175.900 -0.103 0.000 1.155 141 Y CA -1.535 56.568 58.100 0.004 0.000 1.046 141 Y CB 1.093 39.559 38.460 0.009 0.000 1.316 141 Y HN -0.268 nan 8.280 nan 0.000 0.457 142 L N 3.222 124.472 121.223 0.044 0.000 2.455 142 L HA 0.618 4.958 4.340 -0.000 0.000 0.264 142 L C -2.449 174.350 176.870 -0.120 0.000 0.968 142 L CA -1.926 52.749 54.840 -0.274 0.000 0.827 142 L CB 2.706 44.465 42.059 -0.501 0.000 1.317 142 L HN 0.593 nan 8.230 nan 0.000 0.407 143 P HA 0.222 nan 4.420 nan 0.000 0.272 143 P C -0.948 176.219 177.300 -0.221 0.000 1.240 143 P CA -0.390 62.482 63.100 -0.381 0.000 0.791 143 P CB 0.780 32.440 31.700 -0.067 0.000 0.978 144 L N 2.149 123.149 121.223 -0.371 0.000 2.313 144 L HA 0.206 4.546 4.340 -0.000 0.000 0.282 144 L C 0.850 177.553 176.870 -0.280 0.000 1.092 144 L CA -0.313 54.215 54.840 -0.520 0.000 0.831 144 L CB 0.120 41.712 42.059 -0.779 0.000 1.159 144 L HN 0.474 nan 8.230 nan 0.000 0.442 145 D N 0.727 121.053 120.400 -0.123 0.000 2.442 145 D HA 0.195 4.834 4.640 -0.000 0.000 0.254 145 D C 0.490 176.838 176.300 0.080 0.000 1.069 145 D CA -0.779 53.251 54.000 0.050 0.000 1.017 145 D CB 0.811 41.699 40.800 0.148 0.000 1.172 145 D HN 0.281 nan 8.370 nan 0.000 0.561 146 E N -0.427 119.889 120.200 0.194 0.000 2.265 146 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 146 E C 1.636 178.385 176.600 0.249 0.000 0.996 146 E CA 1.309 57.867 56.400 0.263 0.000 0.832 146 E CB -0.346 29.456 29.700 0.171 0.000 0.756 146 E HN 0.540 nan 8.360 nan 0.000 0.491 147 A N 0.517 123.464 122.820 0.212 0.000 2.206 147 A HA -0.078 4.241 4.320 -0.000 0.000 0.211 147 A C 0.892 178.627 177.584 0.251 0.000 1.158 147 A CA 0.085 52.242 52.037 0.200 0.000 0.761 147 A CB -0.438 18.661 19.000 0.165 0.000 0.801 147 A HN 0.265 nan 8.150 nan 0.000 0.473 148 H N 1.203 120.353 119.070 0.134 0.000 2.790 148 H HA 0.221 4.777 4.556 0.000 0.000 0.358 148 H C -2.580 172.810 175.328 0.103 0.000 1.103 148 H CA -1.642 54.398 56.048 -0.012 0.000 1.426 148 H CB 0.707 30.111 29.762 -0.596 0.000 1.424 148 H HN 0.039 nan 8.280 nan 0.000 0.599 149 P HA 0.026 nan 4.420 nan 0.000 0.267 149 P C -0.651 176.771 177.300 0.203 0.000 1.200 149 P CA 0.101 63.212 63.100 0.018 0.000 0.772 149 P CB 0.440 32.053 31.700 -0.146 0.000 0.855 150 T N -1.066 113.498 114.554 0.016 0.000 2.912 150 T HA 0.775 5.125 4.350 -0.000 0.000 0.288 150 T C 0.163 174.480 174.700 -0.638 0.000 1.030 150 T CA -0.127 61.847 62.100 -0.211 0.000 1.020 150 T CB 1.653 70.433 68.868 -0.146 0.000 1.056 150 T HN 0.784 nan 8.240 nan 0.000 0.480 151 G N 0.014 108.177 108.800 -1.063 0.000 2.566 151 G HA2 0.377 4.337 3.960 -0.000 0.000 0.599 151 G HA3 0.377 4.337 3.960 -0.000 0.000 0.599 151 G C 0.535 175.162 174.900 -0.454 0.000 1.292 151 G CA 0.186 44.508 45.100 -1.297 0.000 0.922 151 G HN 2.396 nan 8.290 nan 0.000 0.514 152 G N -1.989 106.672 108.800 -0.231 0.000 2.249 152 G HA2 0.001 3.961 3.960 -0.000 0.000 0.273 152 G HA3 0.001 3.961 3.960 -0.000 0.000 0.273 152 G C 0.962 175.806 174.900 -0.093 0.000 1.036 152 G CA 1.075 46.118 45.100 -0.095 0.000 0.824 152 G HN 1.950 nan 8.290 nan 0.000 0.504 153 C N 0.024 119.249 119.300 -0.125 0.000 2.702 153 C HA 0.417 4.877 4.460 -0.000 0.000 0.411 153 C C 2.314 177.270 174.990 -0.058 0.000 1.286 153 C CA 0.647 59.599 59.018 -0.110 0.000 1.979 153 C CB 0.491 28.145 27.740 -0.142 0.000 2.728 153 C HN 0.867 nan 8.230 nan 0.000 0.652 154 T N -1.305 113.219 114.554 -0.050 0.000 3.129 154 T HA 0.092 4.442 4.350 -0.000 0.000 0.251 154 T C 0.071 174.753 174.700 -0.031 0.000 1.117 154 T CA 0.216 62.300 62.100 -0.027 0.000 1.034 154 T CB -0.672 68.185 68.868 -0.017 0.000 0.968 154 T HN 0.932 nan 8.240 nan 0.000 0.526 155 N N -1.269 117.403 118.700 -0.048 0.000 2.710 155 N HA 0.444 5.184 4.740 -0.000 0.000 0.257 155 N C -2.989 172.466 175.510 -0.091 0.000 1.327 155 N CA -1.836 51.177 53.050 -0.062 0.000 0.861 155 N CB 0.976 39.427 38.487 -0.060 0.000 1.532 155 N HN -0.332 nan 8.380 nan 0.000 0.499 156 P HA -0.169 nan 4.420 nan 0.000 0.216 156 P C 0.831 177.965 177.300 -0.276 0.000 1.150 156 P CA 1.122 64.098 63.100 -0.207 0.000 0.837 156 P CB -0.094 31.430 31.700 -0.293 0.000 0.786 157 Y N 0.684 120.783 120.300 -0.334 0.000 2.145 157 Y HA -0.130 4.420 4.550 -0.000 0.000 0.286 157 Y C 2.476 178.306 175.900 -0.117 0.000 1.145 157 Y CA 2.106 60.107 58.100 -0.164 0.000 1.148 157 Y CB -1.075 37.300 38.460 -0.142 0.000 0.981 157 Y HN -0.111 nan 8.280 nan 0.000 0.507 158 G N 0.481 109.092 108.800 -0.316 0.000 2.440 158 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 158 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 158 G C 1.627 176.337 174.900 -0.316 0.000 1.154 158 G CA 1.061 45.939 45.100 -0.370 0.000 0.767 158 G HN 0.395 nan 8.290 nan 0.000 0.552 159 K N 0.850 121.067 120.400 -0.304 0.000 2.063 159 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 159 K C 3.046 179.231 176.600 -0.692 0.000 1.048 159 K CA 1.598 57.577 56.287 -0.514 0.000 0.928 159 K CB -0.244 31.915 32.500 -0.568 0.000 0.713 159 K HN 0.473 nan 8.250 nan 0.000 0.442 160 S N 1.263 116.728 115.700 -0.391 0.000 2.383 160 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 160 S C 1.865 176.396 174.600 -0.115 0.000 1.030 160 S CA 1.018 59.123 58.200 -0.159 0.000 1.002 160 S CB -0.112 63.041 63.200 -0.079 0.000 0.829 160 S HN 0.109 nan 8.310 nan 0.000 0.467 161 K N 0.662 120.924 120.400 -0.230 0.000 2.057 161 K HA 0.089 4.408 4.320 -0.000 0.000 0.206 161 K C 1.814 178.433 176.600 0.031 0.000 1.050 161 K CA 1.060 57.289 56.287 -0.097 0.000 0.935 161 K CB -0.916 31.390 32.500 -0.324 0.000 0.715 161 K HN 0.549 nan 8.250 nan 0.000 0.439 162 F N 1.508 121.358 119.950 -0.166 0.000 2.134 162 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 162 F C 1.888 177.760 175.800 0.119 0.000 1.097 162 F CA 1.157 59.119 58.000 -0.063 0.000 1.264 162 F CB -0.382 38.560 39.000 -0.098 0.000 1.001 162 F HN -0.152 nan 8.300 nan 0.000 0.479 163 F N 0.836 120.566 119.950 -0.367 0.000 2.126 163 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 163 F C 2.453 178.044 175.800 -0.349 0.000 1.096 163 F CA 1.001 58.744 58.000 -0.429 0.000 1.255 163 F CB -1.567 37.336 39.000 -0.162 0.000 0.997 163 F HN 0.047 nan 8.300 nan 0.000 0.479 164 I N -0.014 120.521 120.570 -0.058 0.000 2.226 164 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 164 I C 2.300 178.222 176.117 -0.324 0.000 1.100 164 I CA 1.336 62.495 61.300 -0.235 0.000 1.374 164 I CB -0.512 37.285 38.000 -0.339 0.000 1.057 164 I HN 0.141 nan 8.210 nan 0.000 0.413 165 E N 0.542 120.619 120.200 -0.204 0.000 2.058 165 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 165 E C 2.127 178.594 176.600 -0.221 0.000 0.997 165 E CA 1.181 57.486 56.400 -0.159 0.000 0.801 165 E CB -0.107 29.576 29.700 -0.028 0.000 0.746 165 E HN 0.453 nan 8.360 nan 0.000 0.450 166 E N 0.461 120.476 120.200 -0.309 0.000 2.077 166 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 166 E C 2.120 178.560 176.600 -0.268 0.000 0.989 166 E CA 1.022 57.236 56.400 -0.309 0.000 0.800 166 E CB -0.245 29.185 29.700 -0.450 0.000 0.746 166 E HN 0.380 nan 8.360 nan 0.000 0.452 167 M N 0.192 119.623 119.600 -0.282 0.000 2.080 167 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 167 M C 2.484 178.599 176.300 -0.308 0.000 1.068 167 M CA 1.358 56.492 55.300 -0.276 0.000 1.109 167 M CB -0.452 31.988 32.600 -0.266 0.000 1.342 167 M HN 0.048 nan 8.290 nan 0.000 0.405 168 I N -0.279 120.091 120.570 -0.333 0.000 2.226 168 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 168 I C 2.583 178.529 176.117 -0.286 0.000 1.100 168 I CA 1.421 62.506 61.300 -0.358 0.000 1.374 168 I CB -0.481 37.318 38.000 -0.335 0.000 1.057 168 I HN 0.284 nan 8.210 nan 0.000 0.413 169 R N 0.639 121.011 120.500 -0.213 0.000 2.091 169 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 169 R C 1.922 178.123 176.300 -0.165 0.000 1.136 169 R CA 1.738 57.744 56.100 -0.155 0.000 0.959 169 R CB -0.372 29.857 30.300 -0.118 0.000 0.856 169 R HN 0.383 nan 8.270 nan 0.000 0.437 170 D N 0.630 120.915 120.400 -0.191 0.000 2.117 170 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 170 D C 1.823 177.997 176.300 -0.210 0.000 0.982 170 D CA 0.792 54.685 54.000 -0.178 0.000 0.828 170 D CB -0.244 40.447 40.800 -0.182 0.000 0.967 170 D HN 0.045 nan 8.370 nan 0.000 0.464 171 L N 0.690 121.727 121.223 -0.309 0.000 2.017 171 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 171 L C 2.158 178.792 176.870 -0.394 0.000 1.073 171 L CA 1.580 56.159 54.840 -0.434 0.000 0.745 171 L CB -0.622 41.008 42.059 -0.716 0.000 0.894 171 L HN 0.051 nan 8.230 nan 0.000 0.432 172 C N -0.614 118.498 119.300 -0.313 0.000 2.422 172 C HA -0.112 4.348 4.460 -0.000 0.000 0.279 172 C C 2.737 177.699 174.990 -0.046 0.000 1.305 172 C CA 0.433 59.380 59.018 -0.118 0.000 1.757 172 C CB -0.872 26.835 27.740 -0.054 0.000 1.962 172 C HN 0.596 nan 8.230 nan 0.000 0.499 173 Q N 0.657 120.410 119.800 -0.078 0.000 2.079 173 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 173 Q C 2.555 178.535 176.000 -0.034 0.000 0.974 173 Q CA 1.772 57.547 55.803 -0.046 0.000 0.840 173 Q CB -0.599 28.103 28.738 -0.059 0.000 0.898 173 Q HN 0.722 nan 8.270 nan 0.000 0.430 174 A N 0.773 123.558 122.820 -0.059 0.000 1.969 174 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 174 A C 0.670 178.262 177.584 0.013 0.000 1.169 174 A CA 1.256 53.271 52.037 -0.036 0.000 0.635 174 A CB 0.066 19.028 19.000 -0.064 0.000 0.810 174 A HN 0.212 nan 8.150 nan 0.000 0.445 175 D N -1.266 119.165 120.400 0.051 0.000 2.402 175 D HA 0.257 4.897 4.640 -0.000 0.000 0.252 175 D C 0.442 176.854 176.300 0.186 0.000 1.294 175 D CA -0.470 53.619 54.000 0.149 0.000 0.948 175 D CB 0.718 41.686 40.800 0.281 0.000 1.202 175 D HN -0.050 nan 8.370 nan 0.000 0.561 176 K N 1.042 121.510 120.400 0.114 0.000 2.442 176 K HA -0.066 4.254 4.320 -0.000 0.000 0.198 176 K C 1.552 178.220 176.600 0.113 0.000 1.044 176 K CA 1.049 57.396 56.287 0.100 0.000 0.948 176 K CB -0.137 32.399 32.500 0.060 0.000 0.762 176 K HN 0.566 nan 8.250 nan 0.000 0.472 177 T N -2.967 111.657 114.554 0.118 0.000 3.055 177 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 177 T C 0.644 175.374 174.700 0.050 0.000 1.111 177 T CA -0.234 61.900 62.100 0.057 0.000 1.118 177 T CB -0.138 68.731 68.868 0.002 0.000 0.909 177 T HN 0.075 nan 8.240 nan 0.000 0.501 178 W N 2.616 123.919 121.300 0.006 0.000 2.170 178 W HA 0.485 5.145 4.660 0.001 0.000 0.336 178 W C 0.072 176.598 176.519 0.010 0.000 1.283 178 W CA -0.512 56.836 57.345 0.005 0.000 1.224 178 W CB 0.474 29.927 29.460 -0.011 0.000 1.132 178 W HN 0.066 nan 8.180 nan 0.000 0.571 179 N N 1.994 120.855 118.700 0.269 0.000 2.296 179 N HA 0.693 5.433 4.740 -0.000 0.000 0.294 179 N C -1.466 174.190 175.510 0.244 0.000 1.033 179 N CA -0.648 52.518 53.050 0.193 0.000 0.839 179 N CB 2.017 40.568 38.487 0.107 0.000 1.395 179 N HN 0.391 nan 8.380 nan 0.000 0.479 180 A N 1.372 124.306 122.820 0.189 0.000 2.459 180 A HA 0.566 4.886 4.320 -0.000 0.000 0.296 180 A C -1.130 176.523 177.584 0.116 0.000 1.039 180 A CA -0.563 51.575 52.037 0.169 0.000 0.698 180 A CB 1.194 20.278 19.000 0.139 0.000 1.261 180 A HN 0.315 nan 8.150 nan 0.000 0.405 181 V N 3.721 123.708 119.914 0.121 0.000 2.357 181 V HA 0.348 4.468 4.120 -0.000 0.000 0.284 181 V C -0.364 175.790 176.094 0.099 0.000 1.018 181 V CA -0.235 62.139 62.300 0.122 0.000 0.841 181 V CB 1.143 33.057 31.823 0.152 0.000 0.991 181 V HN 0.723 nan 8.190 nan 0.000 0.437 182 L N 6.542 127.803 121.223 0.063 0.000 2.255 182 L HA 0.504 4.844 4.340 -0.000 0.000 0.289 182 L C -0.463 176.394 176.870 -0.021 0.000 1.046 182 L CA -0.261 54.616 54.840 0.062 0.000 0.816 182 L CB 0.675 42.774 42.059 0.068 0.000 1.197 182 L HN 0.421 nan 8.230 nan 0.000 0.427 183 L N 4.762 125.913 121.223 -0.121 0.000 2.255 183 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 183 L C 0.383 177.054 176.870 -0.331 0.000 1.046 183 L CA -0.398 54.358 54.840 -0.139 0.000 0.816 183 L CB 0.831 42.831 42.059 -0.097 0.000 1.197 183 L HN 0.552 nan 8.230 nan 0.000 0.427 184 R N 3.410 123.833 120.500 -0.129 0.000 2.419 184 R HA 0.255 4.595 4.340 -0.000 0.000 0.305 184 R C -0.957 175.357 176.300 0.023 0.000 1.242 184 R CA -0.479 55.511 56.100 -0.183 0.000 1.105 184 R CB 0.012 30.250 30.300 -0.104 0.000 1.116 184 R HN 0.319 nan 8.270 nan 0.000 0.523 185 Y N 1.798 122.073 120.300 -0.040 0.000 2.314 185 Y HA 0.114 4.664 4.550 0.000 0.000 0.334 185 Y C 1.047 176.931 175.900 -0.026 0.000 1.266 185 Y CA -0.840 57.305 58.100 0.075 0.000 1.391 185 Y CB 0.135 38.633 38.460 0.063 0.000 1.306 185 Y HN 0.306 nan 8.280 nan 0.000 0.558 186 F N 0.273 120.371 119.950 0.246 0.000 2.558 186 F HA 0.236 4.763 4.527 -0.000 0.000 0.172 186 F C 0.342 176.204 175.800 0.105 0.000 0.933 186 F CA -0.418 57.665 58.000 0.138 0.000 0.974 186 F CB 0.068 39.131 39.000 0.106 0.000 2.263 186 F HN 0.268 nan 8.300 nan 0.000 0.690 187 N N 1.169 119.992 118.700 0.205 0.000 2.816 187 N HA 0.282 5.022 4.740 -0.000 0.000 0.236 187 N C -2.813 172.810 175.510 0.188 0.000 1.076 187 N CA -1.614 51.483 53.050 0.078 0.000 0.902 187 N CB 0.624 38.955 38.487 -0.261 0.000 1.149 187 N HN -0.089 nan 8.380 nan 0.000 0.506 188 P HA 0.128 nan 4.420 nan 0.000 0.271 188 P C -0.046 177.424 177.300 0.283 0.000 1.216 188 P CA 0.037 63.242 63.100 0.176 0.000 0.776 188 P CB 1.324 33.034 31.700 0.017 0.000 0.881 189 T N 0.213 114.886 114.554 0.198 0.000 2.671 189 T HA 0.665 5.014 4.350 -0.000 0.000 0.300 189 T C -0.406 174.247 174.700 -0.078 0.000 1.238 189 T CA 0.511 62.705 62.100 0.157 0.000 1.020 189 T CB 0.911 69.865 68.868 0.144 0.000 1.503 189 T HN 0.757 nan 8.240 nan 0.000 0.497 190 G N 0.433 109.157 108.800 -0.126 0.000 2.660 190 G HA2 0.458 4.418 3.960 -0.000 0.000 0.215 190 G HA3 0.458 4.418 3.960 -0.000 0.000 0.215 190 G C -0.352 174.434 174.900 -0.191 0.000 1.345 190 G CA -0.152 44.736 45.100 -0.353 0.000 0.877 190 G HN 1.846 nan 8.290 nan 0.000 0.549 191 A N -1.800 120.930 122.820 -0.150 0.000 2.586 191 A HA 0.706 5.026 4.320 -0.000 0.000 0.291 191 A C -0.276 177.513 177.584 0.343 0.000 1.062 191 A CA 0.477 52.587 52.037 0.121 0.000 0.666 191 A CB 0.795 19.855 19.000 0.099 0.000 1.281 191 A HN 1.976 nan 8.150 nan 0.000 0.421 192 H N 0.954 120.281 119.070 0.428 0.000 3.038 192 H HA 0.175 4.731 4.556 -0.000 0.000 0.338 192 H C 1.525 176.973 175.328 0.200 0.000 1.041 192 H CA 0.882 57.100 56.048 0.284 0.000 1.394 192 H CB 1.159 30.989 29.762 0.113 0.000 1.357 192 H HN 0.847 nan 8.280 nan 0.000 0.600 193 A N 3.676 126.279 122.820 -0.362 0.000 2.024 193 A HA -0.223 4.096 4.320 -0.000 0.000 0.220 193 A C 2.495 180.069 177.584 -0.017 0.000 1.164 193 A CA 1.759 53.701 52.037 -0.158 0.000 0.643 193 A CB -0.719 18.151 19.000 -0.216 0.000 0.806 193 A HN 0.827 nan 8.150 nan 0.000 0.451 194 S N -1.506 114.251 115.700 0.095 0.000 2.419 194 S HA 0.198 4.668 4.470 -0.000 0.000 0.233 194 S C 1.746 176.463 174.600 0.194 0.000 1.016 194 S CA 1.436 59.773 58.200 0.228 0.000 0.974 194 S CB -0.810 62.630 63.200 0.399 0.000 0.786 194 S HN 1.998 nan 8.310 nan 0.000 0.492 195 G N -0.362 108.581 108.800 0.238 0.000 2.184 195 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.264 195 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.264 195 G C 0.778 175.884 174.900 0.344 0.000 0.975 195 G CA 0.247 45.504 45.100 0.262 0.000 0.642 195 G HN 0.642 nan 8.290 nan 0.000 0.536 196 C N 0.189 119.664 119.300 0.292 0.000 2.485 196 C HA 0.506 4.966 4.460 -0.000 0.000 0.277 196 C C 1.354 176.571 174.990 0.378 0.000 1.376 196 C CA 0.878 60.068 59.018 0.287 0.000 1.759 196 C CB -1.170 26.669 27.740 0.166 0.000 1.970 196 C HN 0.704 nan 8.230 nan 0.000 0.509 197 I N -1.675 118.988 120.570 0.155 0.000 2.828 197 I HA 0.897 5.067 4.170 -0.000 0.000 0.302 197 I C -0.054 175.580 176.117 -0.805 0.000 1.101 197 I CA -0.354 60.833 61.300 -0.187 0.000 1.031 197 I CB 1.864 39.742 38.000 -0.204 0.000 1.231 197 I HN 0.140 nan 8.210 nan 0.000 0.427 198 G N 2.597 110.480 108.800 -1.527 0.000 2.490 198 G HA2 0.258 4.218 3.960 -0.000 0.000 0.308 198 G HA3 0.258 4.218 3.960 -0.000 0.000 0.308 198 G C -1.978 172.384 174.900 -0.896 0.000 1.286 198 G CA -0.719 43.399 45.100 -1.637 0.000 0.825 198 G HN 0.841 nan 8.290 nan 0.000 0.479 199 E N 0.301 120.070 120.200 -0.718 0.000 2.105 199 E HA 0.399 4.749 4.350 -0.000 0.000 0.285 199 E C -1.293 175.255 176.600 -0.087 0.000 1.055 199 E CA -0.234 55.825 56.400 -0.568 0.000 0.843 199 E CB 0.869 29.887 29.700 -1.137 0.000 1.067 199 E HN 0.297 nan 8.360 nan 0.000 0.398 200 D N 6.500 126.920 120.400 0.033 0.000 2.400 200 D HA 0.259 4.899 4.640 -0.000 0.000 0.272 200 D C -2.479 173.919 176.300 0.163 0.000 1.220 200 D CA -2.000 52.093 54.000 0.154 0.000 0.897 200 D CB 0.816 41.728 40.800 0.186 0.000 1.134 200 D HN 0.242 nan 8.370 nan 0.000 0.507 201 P HA 0.130 nan 4.420 nan 0.000 0.269 201 P C -0.480 176.892 177.300 0.119 0.000 1.215 201 P CA -0.280 62.879 63.100 0.098 0.000 0.780 201 P CB 0.636 32.376 31.700 0.068 0.000 0.898 202 Q N 1.106 120.973 119.800 0.111 0.000 2.294 202 Q HA 0.484 4.824 4.340 -0.000 0.000 0.257 202 Q C 0.547 176.586 176.000 0.065 0.000 0.955 202 Q CA 0.494 56.361 55.803 0.106 0.000 0.936 202 Q CB 0.048 28.832 28.738 0.076 0.000 1.188 202 Q HN 0.845 nan 8.270 nan 0.000 0.420 203 G N 3.203 112.045 108.800 0.070 0.000 2.484 203 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.225 203 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.225 203 G C -0.652 174.289 174.900 0.068 0.000 1.250 203 G CA -0.403 44.733 45.100 0.060 0.000 0.926 203 G HN 0.707 nan 8.290 nan 0.000 0.581 204 I N 2.589 123.212 120.570 0.089 0.000 2.395 204 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 204 I C -1.833 174.381 176.117 0.161 0.000 1.023 204 I CA -1.546 59.832 61.300 0.130 0.000 1.350 204 I CB 1.122 39.225 38.000 0.172 0.000 1.409 204 I HN 0.230 nan 8.210 nan 0.000 0.507 205 P HA 0.146 nan 4.420 nan 0.000 0.268 205 P C -0.090 177.357 177.300 0.245 0.000 1.204 205 P CA -0.146 63.075 63.100 0.201 0.000 0.768 205 P CB 0.671 32.486 31.700 0.191 0.000 0.842 206 N N 1.194 119.993 118.700 0.164 0.000 2.409 206 N HA 0.001 4.740 4.740 -0.000 0.000 0.174 206 N C 0.081 175.684 175.510 0.156 0.000 1.037 206 N CA 0.512 53.653 53.050 0.152 0.000 0.898 206 N CB -0.181 38.368 38.487 0.102 0.000 1.010 206 N HN 0.470 nan 8.380 nan 0.000 0.445 207 N N 0.783 119.562 118.700 0.131 0.000 2.530 207 N HA 0.057 4.797 4.740 -0.000 0.000 0.277 207 N C 1.145 176.732 175.510 0.129 0.000 1.168 207 N CA -0.453 52.670 53.050 0.121 0.000 0.979 207 N CB 1.428 39.969 38.487 0.090 0.000 1.141 207 N HN -0.080 nan 8.380 nan 0.000 0.459 208 L N 2.017 123.308 121.223 0.113 0.000 1.971 208 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 208 L C 1.642 178.555 176.870 0.072 0.000 1.072 208 L CA 1.903 56.781 54.840 0.064 0.000 0.758 208 L CB -0.389 41.709 42.059 0.065 0.000 0.889 208 L HN 0.653 nan 8.230 nan 0.000 0.433 209 M N -0.066 119.563 119.600 0.048 0.000 2.080 209 M HA -0.088 4.392 4.480 -0.000 0.000 0.260 209 M C -0.121 176.198 176.300 0.031 0.000 1.068 209 M CA 1.882 57.185 55.300 0.004 0.000 1.109 209 M CB -2.753 29.827 32.600 -0.034 0.000 1.342 209 M HN 0.255 nan 8.290 nan 0.000 0.405 210 P HA -0.160 nan 4.420 nan 0.000 0.219 210 P C 1.696 179.015 177.300 0.032 0.000 1.150 210 P CA 1.323 64.436 63.100 0.022 0.000 0.814 210 P CB -0.335 31.356 31.700 -0.014 0.000 0.787 211 Y N 0.791 121.086 120.300 -0.008 0.000 2.163 211 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 211 Y C 2.387 178.279 175.900 -0.015 0.000 1.136 211 Y CA 1.249 59.345 58.100 -0.007 0.000 1.147 211 Y CB -0.798 37.654 38.460 -0.013 0.000 0.987 211 Y HN -0.321 nan 8.280 nan 0.000 0.509 212 V N 0.053 120.065 119.914 0.163 0.000 2.287 212 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 212 V C 2.551 178.659 176.094 0.024 0.000 1.053 212 V CA 2.255 64.603 62.300 0.079 0.000 1.027 212 V CB -1.172 30.660 31.823 0.015 0.000 0.646 212 V HN 0.653 nan 8.190 nan 0.000 0.447 213 S N -0.219 115.502 115.700 0.036 0.000 2.382 213 S HA -0.312 4.158 4.470 -0.000 0.000 0.228 213 S C 1.867 176.490 174.600 0.038 0.000 1.027 213 S CA 1.687 59.941 58.200 0.090 0.000 0.991 213 S CB -0.565 62.715 63.200 0.134 0.000 0.823 213 S HN 0.710 nan 8.310 nan 0.000 0.469 214 Q N 0.376 120.127 119.800 -0.083 0.000 2.291 214 Q HA 0.029 4.369 4.340 -0.000 0.000 0.205 214 Q C 2.248 178.157 176.000 -0.152 0.000 0.970 214 Q CA 1.188 56.892 55.803 -0.165 0.000 0.876 214 Q CB -0.330 28.237 28.738 -0.285 0.000 0.935 214 Q HN 0.520 nan 8.270 nan 0.000 0.455 215 V N 0.620 120.459 119.914 -0.126 0.000 2.302 215 V HA -0.199 3.921 4.120 -0.000 0.000 0.243 215 V C 2.259 178.342 176.094 -0.018 0.000 1.036 215 V CA 1.728 63.991 62.300 -0.063 0.000 1.020 215 V CB -0.847 30.982 31.823 0.011 0.000 0.657 215 V HN 0.356 nan 8.190 nan 0.000 0.453 216 A N -0.245 122.576 122.820 0.000 0.000 1.940 216 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 216 A C 2.093 179.756 177.584 0.132 0.000 1.176 216 A CA 2.136 54.164 52.037 -0.014 0.000 0.631 216 A CB -0.575 18.337 19.000 -0.147 0.000 0.814 216 A HN 0.443 nan 8.150 nan 0.000 0.446 217 I N -1.329 119.367 120.570 0.210 0.000 3.111 217 I HA 0.156 4.326 4.170 -0.000 0.000 0.272 217 I C 1.618 177.757 176.117 0.037 0.000 1.268 217 I CA 0.988 62.387 61.300 0.165 0.000 1.467 217 I CB -0.235 37.767 38.000 0.004 0.000 1.087 217 I HN 0.569 nan 8.210 nan 0.000 0.467 218 G N 0.363 109.167 108.800 0.006 0.000 2.176 218 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.232 218 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.232 218 G C 1.438 176.308 174.900 -0.051 0.000 0.986 218 G CA 0.426 45.513 45.100 -0.021 0.000 0.643 218 G HN 0.397 nan 8.290 nan 0.000 0.522 219 R N -0.135 120.317 120.500 -0.080 0.000 2.189 219 R HA 0.083 4.423 4.340 -0.000 0.000 0.218 219 R C 0.785 177.019 176.300 -0.109 0.000 1.074 219 R CA 0.864 56.903 56.100 -0.102 0.000 0.991 219 R CB -0.005 30.214 30.300 -0.134 0.000 0.883 219 R HN 0.268 nan 8.270 nan 0.000 0.457 220 R N 0.053 120.476 120.500 -0.129 0.000 2.686 220 R HA 0.155 4.495 4.340 -0.000 0.000 0.286 220 R C 0.087 176.367 176.300 -0.034 0.000 0.969 220 R CA -0.573 55.457 56.100 -0.117 0.000 0.898 220 R CB 1.382 31.497 30.300 -0.309 0.000 1.183 220 R HN 0.090 nan 8.270 nan 0.000 0.456 221 E N 1.058 121.268 120.200 0.018 0.000 2.051 221 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 221 E C -0.022 176.611 176.600 0.055 0.000 0.991 221 E CA 1.362 57.781 56.400 0.032 0.000 0.799 221 E CB 0.318 30.044 29.700 0.044 0.000 0.748 221 E HN 0.613 nan 8.360 nan 0.000 0.449 222 A N -0.040 122.850 122.820 0.117 0.000 2.608 222 A HA 0.428 4.748 4.320 -0.000 0.000 0.292 222 A C -1.596 176.141 177.584 0.256 0.000 1.066 222 A CA -0.768 51.354 52.037 0.141 0.000 0.676 222 A CB 0.904 19.953 19.000 0.082 0.000 1.277 222 A HN 0.104 nan 8.150 nan 0.000 0.413 223 L N 0.980 122.339 121.223 0.227 0.000 2.349 223 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 223 L C -0.083 176.782 176.870 -0.009 0.000 1.115 223 L CA 0.180 55.103 54.840 0.140 0.000 0.820 223 L CB 0.485 42.607 42.059 0.105 0.000 1.135 223 L HN 0.661 nan 8.230 nan 0.000 0.445 224 N N 3.600 122.155 118.700 -0.241 0.000 2.426 224 N HA 0.322 5.062 4.740 -0.000 0.000 0.257 224 N C -1.261 173.964 175.510 -0.475 0.000 1.002 224 N CA -0.673 52.258 53.050 -0.198 0.000 0.942 224 N CB 1.456 39.895 38.487 -0.080 0.000 1.112 224 N HN 0.407 nan 8.380 nan 0.000 0.499 225 V N 4.503 124.277 119.914 -0.233 0.000 2.408 225 V HA 0.159 4.279 4.120 -0.000 0.000 0.267 225 V C -0.087 175.956 176.094 -0.085 0.000 1.047 225 V CA -0.312 61.820 62.300 -0.280 0.000 0.937 225 V CB -0.079 31.641 31.823 -0.172 0.000 0.999 225 V HN 0.580 nan 8.190 nan 0.000 0.472 226 F N 4.495 124.456 119.950 0.018 0.000 2.619 226 F HA 0.513 5.040 4.527 0.000 0.000 0.350 226 F C 1.272 177.143 175.800 0.119 0.000 1.259 226 F CA 0.140 58.172 58.000 0.052 0.000 1.204 226 F CB 0.025 39.052 39.000 0.046 0.000 1.556 226 F HN 0.761 nan 8.300 nan 0.000 0.650 227 G N 2.913 111.850 108.800 0.228 0.000 2.722 227 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.686 227 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.686 227 G C -0.301 174.674 174.900 0.124 0.000 1.282 227 G CA -0.425 44.745 45.100 0.117 0.000 0.817 227 G HN 0.808 nan 8.290 nan 0.000 0.605 228 N N -0.169 118.555 118.700 0.041 0.000 2.307 228 N HA 0.157 4.897 4.740 -0.000 0.000 0.248 228 N C 0.326 175.850 175.510 0.023 0.000 1.322 228 N CA 0.636 53.726 53.050 0.068 0.000 0.861 228 N CB 0.684 39.210 38.487 0.065 0.000 1.303 228 N HN 0.682 nan 8.380 nan 0.000 0.498 229 D N -0.624 119.723 120.400 -0.087 0.000 2.643 229 D HA 0.106 4.746 4.640 -0.000 0.000 0.244 229 D C -0.533 175.669 176.300 -0.163 0.000 1.257 229 D CA -0.506 53.425 54.000 -0.114 0.000 0.831 229 D CB -0.591 40.129 40.800 -0.134 0.000 1.043 229 D HN 0.087 nan 8.370 nan 0.000 0.488 230 Y N 0.423 120.744 120.300 0.036 0.000 2.326 230 Y HA 0.280 4.830 4.550 -0.000 0.000 0.324 230 Y C 0.988 176.909 175.900 0.036 0.000 1.291 230 Y CA -0.887 57.235 58.100 0.037 0.000 1.348 230 Y CB 0.745 39.232 38.460 0.044 0.000 1.294 230 Y HN -0.173 nan 8.280 nan 0.000 0.525 231 D N 1.070 121.614 120.400 0.241 0.000 2.801 231 D HA 0.110 4.750 4.640 -0.000 0.000 0.232 231 D C -0.632 175.745 176.300 0.129 0.000 1.128 231 D CA 0.015 54.100 54.000 0.142 0.000 1.003 231 D CB -0.612 40.255 40.800 0.113 0.000 1.110 231 D HN 0.584 nan 8.370 nan 0.000 0.477 232 T N -2.738 111.895 114.554 0.131 0.000 2.887 232 T HA 0.271 4.621 4.350 -0.000 0.000 0.292 232 T C 1.103 175.852 174.700 0.081 0.000 1.087 232 T CA -0.866 61.296 62.100 0.103 0.000 1.009 232 T CB 1.755 70.687 68.868 0.107 0.000 1.203 232 T HN 0.090 nan 8.240 nan 0.000 0.518 233 E N 0.751 120.988 120.200 0.062 0.000 2.048 233 E HA -0.289 4.061 4.350 -0.000 0.000 0.202 233 E C 1.003 177.633 176.600 0.050 0.000 1.021 233 E CA 2.542 58.971 56.400 0.048 0.000 0.825 233 E CB -0.263 29.457 29.700 0.034 0.000 0.756 233 E HN 0.841 nan 8.360 nan 0.000 0.454 234 D N -2.245 118.188 120.400 0.055 0.000 2.349 234 D HA 0.147 4.787 4.640 -0.000 0.000 0.214 234 D C 1.202 177.542 176.300 0.066 0.000 1.063 234 D CA 0.760 54.791 54.000 0.052 0.000 0.847 234 D CB 0.636 41.459 40.800 0.039 0.000 0.933 234 D HN 0.420 nan 8.370 nan 0.000 0.513 235 G N 0.000 108.855 108.800 0.092 0.000 2.241 235 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 235 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 235 G C 0.580 175.596 174.900 0.192 0.000 0.998 235 G CA 0.550 45.723 45.100 0.122 0.000 0.621 235 G HN 0.833 nan 8.290 nan 0.000 0.519 236 T N -0.655 113.988 114.554 0.148 0.000 2.927 236 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 236 T C 1.025 175.798 174.700 0.121 0.000 0.998 236 T CA 0.390 62.589 62.100 0.165 0.000 1.019 236 T CB 1.761 70.658 68.868 0.049 0.000 1.061 236 T HN 1.557 nan 8.240 nan 0.000 0.518 237 G N 0.116 108.945 108.800 0.049 0.000 2.414 237 G HA2 0.451 4.411 3.960 -0.000 0.000 0.236 237 G HA3 0.451 4.411 3.960 -0.000 0.000 0.236 237 G C -0.605 174.303 174.900 0.014 0.000 1.293 237 G CA -0.538 44.502 45.100 -0.099 0.000 0.869 237 G HN 0.793 nan 8.290 nan 0.000 0.556 238 V N 4.351 124.269 119.914 0.006 0.000 2.417 238 V HA 0.606 4.726 4.120 -0.000 0.000 0.291 238 V C -0.079 176.061 176.094 0.077 0.000 1.024 238 V CA -0.770 61.578 62.300 0.080 0.000 0.861 238 V CB 1.370 33.244 31.823 0.085 0.000 0.985 238 V HN 0.761 nan 8.190 nan 0.000 0.436 239 R N 2.015 122.562 120.500 0.079 0.000 2.808 239 R HA 0.420 4.760 4.340 -0.000 0.000 0.272 239 R C -1.186 175.038 176.300 -0.127 0.000 0.995 239 R CA -0.895 55.148 56.100 -0.095 0.000 0.917 239 R CB 1.955 32.001 30.300 -0.425 0.000 1.217 239 R HN 0.682 nan 8.270 nan 0.000 0.471 240 D N 1.832 122.202 120.400 -0.049 0.000 2.441 240 D HA 0.142 4.782 4.640 -0.000 0.000 0.221 240 D C -0.754 175.518 176.300 -0.047 0.000 1.156 240 D CA -0.228 53.787 54.000 0.025 0.000 0.896 240 D CB 0.011 40.861 40.800 0.084 0.000 1.028 240 D HN 0.222 nan 8.370 nan 0.000 0.509 241 Y N 3.030 123.470 120.300 0.233 0.000 2.335 241 Y HA 0.303 4.853 4.550 0.000 0.000 0.331 241 Y C 0.740 176.757 175.900 0.195 0.000 1.094 241 Y CA -0.414 57.812 58.100 0.210 0.000 1.253 241 Y CB 0.967 39.536 38.460 0.181 0.000 1.203 241 Y HN 0.300 nan 8.280 nan 0.000 0.508 242 I N 3.058 123.805 120.570 0.296 0.000 2.582 242 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 242 I C -0.659 175.592 176.117 0.223 0.000 1.066 242 I CA -0.972 60.480 61.300 0.254 0.000 1.053 242 I CB 1.188 39.347 38.000 0.265 0.000 1.241 242 I HN 0.612 nan 8.210 nan 0.000 0.421 243 H N 6.387 125.532 119.070 0.124 0.000 3.004 243 H HA 0.017 4.573 4.556 -0.000 0.000 0.316 243 H C 0.870 176.202 175.328 0.008 0.000 1.014 243 H CA 0.889 56.977 56.048 0.066 0.000 1.454 243 H CB 1.848 31.637 29.762 0.046 0.000 1.472 243 H HN 0.677 nan 8.280 nan 0.000 0.571 244 V N 5.998 125.885 119.914 -0.046 0.000 2.453 244 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 244 V C 2.071 178.133 176.094 -0.053 0.000 1.068 244 V CA 1.919 64.076 62.300 -0.240 0.000 1.070 244 V CB -0.303 31.045 31.823 -0.790 0.000 0.664 244 V HN 0.644 nan 8.190 nan 0.000 0.461 245 V N 0.033 120.122 119.914 0.292 0.000 2.358 245 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 245 V C 2.353 178.544 176.094 0.161 0.000 1.047 245 V CA 2.351 64.761 62.300 0.183 0.000 1.035 245 V CB -0.710 31.159 31.823 0.075 0.000 0.658 245 V HN 0.592 nan 8.190 nan 0.000 0.452 246 D N -0.211 120.304 120.400 0.191 0.000 2.117 246 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 246 D C 2.012 178.609 176.300 0.495 0.000 0.987 246 D CA 1.229 55.407 54.000 0.297 0.000 0.829 246 D CB -0.164 40.775 40.800 0.232 0.000 0.961 246 D HN 0.339 nan 8.370 nan 0.000 0.460 247 L N 0.946 122.355 121.223 0.310 0.000 2.046 247 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 247 L C 2.213 179.177 176.870 0.157 0.000 1.077 247 L CA 1.830 56.757 54.840 0.145 0.000 0.747 247 L CB -0.543 41.489 42.059 -0.044 0.000 0.896 247 L HN -0.045 nan 8.230 nan 0.000 0.432 248 A N -0.543 122.351 122.820 0.124 0.000 1.908 248 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 248 A C 2.315 180.039 177.584 0.232 0.000 1.181 248 A CA 2.122 54.240 52.037 0.135 0.000 0.627 248 A CB -0.561 18.470 19.000 0.051 0.000 0.818 248 A HN 0.512 nan 8.150 nan 0.000 0.445 249 K N -0.768 119.773 120.400 0.235 0.000 2.147 249 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 249 K C 1.992 178.698 176.600 0.176 0.000 1.049 249 K CA 0.915 57.351 56.287 0.249 0.000 0.936 249 K CB -0.425 32.258 32.500 0.304 0.000 0.722 249 K HN 0.489 nan 8.250 nan 0.000 0.446 250 G N 0.428 109.201 108.800 -0.045 0.000 2.448 250 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 250 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 250 G C 0.868 175.514 174.900 -0.423 0.000 1.127 250 G CA 0.916 45.575 45.100 -0.737 0.000 0.766 250 G HN 0.356 nan 8.290 nan 0.000 0.552 251 H N -0.012 118.961 119.070 -0.161 0.000 2.423 251 H HA 0.037 4.593 4.556 -0.000 0.000 0.297 251 H C 2.437 177.698 175.328 -0.112 0.000 1.075 251 H CA 0.815 56.803 56.048 -0.101 0.000 1.342 251 H CB 0.100 29.850 29.762 -0.019 0.000 1.395 251 H HN 0.247 nan 8.280 nan 0.000 0.530 252 I N 0.526 121.104 120.570 0.014 0.000 2.252 252 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 252 I C 2.517 178.636 176.117 0.003 0.000 1.102 252 I CA 1.122 62.405 61.300 -0.028 0.000 1.385 252 I CB -1.468 36.569 38.000 0.062 0.000 1.064 252 I HN 0.255 nan 8.210 nan 0.000 0.414 253 A N 0.832 123.651 122.820 -0.001 0.000 1.933 253 A HA -0.090 4.229 4.320 -0.000 0.000 0.218 253 A C 2.555 180.103 177.584 -0.060 0.000 1.175 253 A CA 1.883 53.915 52.037 -0.009 0.000 0.628 253 A CB -0.767 18.224 19.000 -0.014 0.000 0.814 253 A HN 0.395 nan 8.150 nan 0.000 0.444 254 A N -0.220 122.532 122.820 -0.112 0.000 1.902 254 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 254 A C 2.149 179.725 177.584 -0.014 0.000 1.181 254 A CA 1.413 53.402 52.037 -0.080 0.000 0.623 254 A CB -0.581 18.350 19.000 -0.115 0.000 0.818 254 A HN 0.470 nan 8.150 nan 0.000 0.443 255 L N -1.062 120.146 121.223 -0.025 0.000 2.046 255 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 255 L C 2.893 179.800 176.870 0.063 0.000 1.077 255 L CA 1.477 56.319 54.840 0.002 0.000 0.747 255 L CB -0.464 41.544 42.059 -0.085 0.000 0.896 255 L HN 0.374 nan 8.230 nan 0.000 0.432 256 R N -0.072 120.470 120.500 0.070 0.000 2.092 256 R HA -0.192 4.148 4.340 -0.000 0.000 0.231 256 R C 2.314 178.654 176.300 0.066 0.000 1.119 256 R CA 1.211 57.363 56.100 0.087 0.000 0.970 256 R CB -0.214 30.137 30.300 0.084 0.000 0.864 256 R HN 0.087 nan 8.270 nan 0.000 0.440 257 K N 1.430 121.859 120.400 0.049 0.000 2.057 257 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 257 K C 1.882 178.530 176.600 0.080 0.000 1.049 257 K CA 1.293 57.618 56.287 0.062 0.000 0.931 257 K CB -0.388 32.148 32.500 0.059 0.000 0.714 257 K HN 0.100 nan 8.250 nan 0.000 0.440 258 L N 0.449 121.718 121.223 0.077 0.000 2.079 258 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 258 L C 2.079 178.990 176.870 0.068 0.000 1.081 258 L CA 1.205 56.091 54.840 0.077 0.000 0.752 258 L CB -0.457 41.644 42.059 0.070 0.000 0.896 258 L HN 0.111 nan 8.230 nan 0.000 0.433 259 K N 0.425 120.866 120.400 0.069 0.000 2.362 259 K HA -0.120 4.200 4.320 -0.000 0.000 0.200 259 K C 1.527 178.160 176.600 0.055 0.000 1.046 259 K CA 0.932 57.257 56.287 0.062 0.000 0.952 259 K CB -0.197 32.346 32.500 0.070 0.000 0.753 259 K HN 0.491 nan 8.250 nan 0.000 0.466 260 E N 0.994 121.230 120.200 0.060 0.000 2.502 260 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 260 E C -0.493 176.140 176.600 0.055 0.000 1.062 260 E CA -0.136 56.298 56.400 0.056 0.000 0.867 260 E CB 0.171 29.908 29.700 0.061 0.000 0.888 260 E HN 0.097 nan 8.360 nan 0.000 0.510 261 Q N -0.767 119.066 119.800 0.056 0.000 2.459 261 Q HA -0.205 4.135 4.340 -0.000 0.000 0.322 261 Q C 1.009 177.048 176.000 0.065 0.000 1.427 261 Q CA 0.923 56.759 55.803 0.054 0.000 0.861 261 Q CB -3.000 25.764 28.738 0.043 0.000 1.137 261 Q HN 0.624 nan 8.270 nan 0.000 0.394 262 C N -2.641 116.707 119.300 0.079 0.000 2.481 262 C HA 0.444 4.903 4.460 -0.000 0.000 0.275 262 C C 1.608 176.648 174.990 0.084 0.000 1.419 262 C CA 0.573 59.644 59.018 0.089 0.000 1.773 262 C CB -0.953 26.856 27.740 0.115 0.000 1.862 262 C HN 1.185 nan 8.230 nan 0.000 0.530 263 G N -0.452 108.401 108.800 0.088 0.000 2.525 263 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 263 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 263 G C -0.244 174.707 174.900 0.085 0.000 1.238 263 G CA -0.017 45.135 45.100 0.087 0.000 0.926 263 G HN 1.175 nan 8.290 nan 0.000 0.574 264 C N 2.970 122.301 119.300 0.050 0.000 2.265 264 C HA 0.813 5.273 4.460 -0.000 0.000 0.332 264 C C 0.305 175.285 174.990 -0.016 0.000 1.248 264 C CA -0.645 58.386 59.018 0.020 0.000 1.727 264 C CB -0.977 26.756 27.740 -0.012 0.000 2.348 264 C HN 0.681 nan 8.230 nan 0.000 0.519 265 R N 5.668 126.146 120.500 -0.037 0.000 2.750 265 R HA 0.679 5.019 4.340 -0.000 0.000 0.281 265 R C -1.289 174.826 176.300 -0.309 0.000 0.972 265 R CA -0.655 55.339 56.100 -0.176 0.000 0.912 265 R CB 1.522 31.766 30.300 -0.093 0.000 1.187 265 R HN 0.691 nan 8.270 nan 0.000 0.464 266 I N 2.423 122.664 120.570 -0.550 0.000 2.466 266 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 266 I C -1.147 174.592 176.117 -0.631 0.000 1.026 266 I CA -0.813 60.237 61.300 -0.417 0.000 1.078 266 I CB 1.534 39.429 38.000 -0.175 0.000 1.249 266 I HN 0.435 nan 8.210 nan 0.000 0.429 267 Y N 3.654 123.980 120.300 0.042 0.000 2.457 267 Y HA 0.387 4.937 4.550 0.000 0.000 0.343 267 Y C -0.029 175.931 175.900 0.100 0.000 0.994 267 Y CA -1.121 57.021 58.100 0.069 0.000 1.031 267 Y CB 1.623 40.095 38.460 0.020 0.000 1.246 267 Y HN 0.442 nan 8.280 nan 0.000 0.449 268 N N 2.657 121.568 118.700 0.352 0.000 2.530 268 N HA 0.393 5.133 4.740 -0.000 0.000 0.273 268 N C -1.160 174.550 175.510 0.334 0.000 1.173 268 N CA -0.103 53.199 53.050 0.419 0.000 0.967 268 N CB 0.979 39.726 38.487 0.433 0.000 1.109 268 N HN 0.568 nan 8.380 nan 0.000 0.453 269 L N 1.565 123.019 121.223 0.386 0.000 2.401 269 L HA 0.597 4.937 4.340 -0.000 0.000 0.263 269 L C 0.576 177.712 176.870 0.443 0.000 1.004 269 L CA -0.547 54.442 54.840 0.249 0.000 0.881 269 L CB 1.257 43.290 42.059 -0.044 0.000 1.219 269 L HN 0.549 nan 8.230 nan 0.000 0.441 270 G N -0.054 108.950 108.800 0.340 0.000 2.721 270 G HA2 0.429 4.389 3.960 -0.000 0.000 0.296 270 G HA3 0.429 4.389 3.960 -0.000 0.000 0.296 270 G C 0.323 175.290 174.900 0.112 0.000 1.383 270 G CA 0.338 45.504 45.100 0.110 0.000 0.788 270 G HN 0.366 nan 8.290 nan 0.000 0.500 271 T N -4.127 110.440 114.554 0.022 0.000 3.023 271 T HA 0.404 4.753 4.350 -0.000 0.000 0.249 271 T C 1.816 176.489 174.700 -0.045 0.000 1.050 271 T CA 1.253 63.355 62.100 0.005 0.000 1.088 271 T CB 0.336 69.232 68.868 0.046 0.000 0.946 271 T HN 2.449 nan 8.240 nan 0.000 0.480 272 G N 0.725 109.476 108.800 -0.082 0.000 2.175 272 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 272 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 272 G C 0.147 174.975 174.900 -0.120 0.000 0.982 272 G CA 0.138 45.205 45.100 -0.056 0.000 0.641 272 G HN 0.769 nan 8.290 nan 0.000 0.527 273 T N 0.863 115.312 114.554 -0.175 0.000 2.786 273 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 273 T C 0.483 174.927 174.700 -0.427 0.000 0.992 273 T CA 0.281 62.168 62.100 -0.356 0.000 0.954 273 T CB 1.756 70.449 68.868 -0.292 0.000 0.934 273 T HN 1.017 nan 8.240 nan 0.000 0.440 274 G N 1.922 110.331 108.800 -0.651 0.000 2.389 274 G HA2 0.627 4.587 3.960 -0.000 0.000 0.328 274 G HA3 0.627 4.587 3.960 -0.000 0.000 0.328 274 G C -1.668 172.932 174.900 -0.500 0.000 1.133 274 G CA -0.353 44.484 45.100 -0.439 0.000 0.891 274 G HN 0.569 nan 8.290 nan 0.000 0.485 275 Y N 0.213 120.572 120.300 0.098 0.000 2.442 275 Y HA 0.506 5.056 4.550 0.000 0.000 0.344 275 Y C 0.718 176.719 175.900 0.167 0.000 0.976 275 Y CA -0.966 57.211 58.100 0.128 0.000 1.040 275 Y CB 2.356 40.914 38.460 0.164 0.000 1.228 275 Y HN 0.729 nan 8.280 nan 0.000 0.451 276 S N 0.270 116.116 115.700 0.245 0.000 2.645 276 S HA 0.288 4.758 4.470 -0.000 0.000 0.266 276 S C 0.876 175.539 174.600 0.105 0.000 1.258 276 S CA -0.535 57.755 58.200 0.149 0.000 0.990 276 S CB 0.991 64.242 63.200 0.084 0.000 0.967 276 S HN 0.458 nan 8.310 nan 0.000 0.556 277 V N 1.681 121.622 119.914 0.045 0.000 2.287 277 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 277 V C 2.409 178.427 176.094 -0.127 0.000 1.053 277 V CA 2.133 64.409 62.300 -0.041 0.000 1.027 277 V CB -1.216 30.557 31.823 -0.083 0.000 0.646 277 V HN 0.805 nan 8.190 nan 0.000 0.447 278 L N -0.687 120.454 121.223 -0.136 0.000 2.093 278 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 278 L C 2.635 179.445 176.870 -0.099 0.000 1.085 278 L CA 1.525 56.261 54.840 -0.172 0.000 0.755 278 L CB -0.720 41.253 42.059 -0.144 0.000 0.904 278 L HN 0.363 nan 8.230 nan 0.000 0.435 279 Q N -0.716 119.058 119.800 -0.043 0.000 2.124 279 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 279 Q C 2.350 178.274 176.000 -0.127 0.000 0.977 279 Q CA 1.268 57.051 55.803 -0.034 0.000 0.850 279 Q CB -0.051 28.736 28.738 0.081 0.000 0.901 279 Q HN 0.418 nan 8.270 nan 0.000 0.429 280 M N -0.292 119.212 119.600 -0.160 0.000 2.132 280 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 280 M C 2.276 178.453 176.300 -0.205 0.000 1.065 280 M CA 1.094 56.238 55.300 -0.261 0.000 1.122 280 M CB -0.871 31.514 32.600 -0.359 0.000 1.365 280 M HN 0.081 nan 8.290 nan 0.000 0.411 281 V N 0.393 120.208 119.914 -0.165 0.000 2.287 281 V HA -0.310 3.809 4.120 -0.000 0.000 0.248 281 V C 2.520 178.548 176.094 -0.111 0.000 1.053 281 V CA 2.169 64.393 62.300 -0.127 0.000 1.027 281 V CB -0.863 30.884 31.823 -0.127 0.000 0.646 281 V HN 0.517 nan 8.190 nan 0.000 0.447 282 Q N -0.040 119.698 119.800 -0.103 0.000 2.030 282 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 282 Q C 2.227 178.154 176.000 -0.121 0.000 0.986 282 Q CA 2.350 58.099 55.803 -0.090 0.000 0.843 282 Q CB -0.447 28.252 28.738 -0.066 0.000 0.904 282 Q HN 0.618 nan 8.270 nan 0.000 0.420 283 A N 0.132 122.859 122.820 -0.155 0.000 1.978 283 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 283 A C 2.015 179.499 177.584 -0.167 0.000 1.170 283 A CA 1.626 53.559 52.037 -0.174 0.000 0.636 283 A CB -0.483 18.372 19.000 -0.242 0.000 0.810 283 A HN 0.452 nan 8.150 nan 0.000 0.448 284 M N -0.706 118.791 119.600 -0.172 0.000 2.288 284 M HA -0.047 4.433 4.480 -0.000 0.000 0.266 284 M C 1.855 178.006 176.300 -0.249 0.000 1.072 284 M CA 1.132 56.321 55.300 -0.186 0.000 1.132 284 M CB -1.196 31.313 32.600 -0.151 0.000 1.386 284 M HN 0.539 nan 8.290 nan 0.000 0.432 285 E N -0.052 120.030 120.200 -0.198 0.000 2.077 285 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 285 E C 2.104 178.568 176.600 -0.227 0.000 0.989 285 E CA 0.905 57.180 56.400 -0.208 0.000 0.800 285 E CB -0.042 29.580 29.700 -0.130 0.000 0.746 285 E HN 0.334 nan 8.360 nan 0.000 0.452 286 K N 0.823 121.117 120.400 -0.177 0.000 2.032 286 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 286 K C 2.108 178.598 176.600 -0.184 0.000 1.048 286 K CA 1.327 57.523 56.287 -0.152 0.000 0.927 286 K CB -0.142 32.291 32.500 -0.112 0.000 0.712 286 K HN 0.074 nan 8.250 nan 0.000 0.441 287 A N 0.876 123.571 122.820 -0.208 0.000 1.930 287 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 287 A C 2.101 179.420 177.584 -0.442 0.000 1.175 287 A CA 2.276 54.193 52.037 -0.200 0.000 0.627 287 A CB -0.516 18.421 19.000 -0.105 0.000 0.815 287 A HN 0.576 nan 8.150 nan 0.000 0.443 288 S N -2.218 112.981 115.700 -0.835 0.000 2.501 288 S HA 0.355 4.825 4.470 -0.000 0.000 0.220 288 S C 1.545 175.670 174.600 -0.792 0.000 0.997 288 S CA 1.152 58.362 58.200 -1.650 0.000 0.919 288 S CB -0.300 61.671 63.200 -2.048 0.000 0.778 288 S HN 1.913 nan 8.310 nan 0.000 0.523 289 G N 1.512 110.044 108.800 -0.447 0.000 2.155 289 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 289 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 289 G C -0.040 174.719 174.900 -0.236 0.000 0.983 289 G CA 0.597 45.548 45.100 -0.249 0.000 0.676 289 G HN 0.570 nan 8.290 nan 0.000 0.528 290 K N -0.156 120.046 120.400 -0.329 0.000 2.238 290 K HA 0.575 4.895 4.320 -0.000 0.000 0.239 290 K C 0.108 176.603 176.600 -0.174 0.000 0.987 290 K CA -0.848 55.300 56.287 -0.231 0.000 0.857 290 K CB 1.431 33.782 32.500 -0.248 0.000 1.154 290 K HN 0.177 nan 8.250 nan 0.000 0.439 291 K N 1.252 121.585 120.400 -0.112 0.000 2.201 291 K HA 0.387 4.707 4.320 -0.000 0.000 0.278 291 K C -0.178 176.385 176.600 -0.062 0.000 1.027 291 K CA -0.224 56.017 56.287 -0.077 0.000 0.909 291 K CB 0.620 33.086 32.500 -0.057 0.000 1.062 291 K HN 0.402 nan 8.250 nan 0.000 0.465 292 I N 6.114 126.663 120.570 -0.035 0.000 2.557 292 I HA 0.184 4.354 4.170 -0.000 0.000 0.277 292 I C -2.082 174.075 176.117 0.066 0.000 1.106 292 I CA -2.266 59.036 61.300 0.004 0.000 1.180 292 I CB 0.833 38.825 38.000 -0.013 0.000 1.392 292 I HN 0.336 nan 8.210 nan 0.000 0.506 293 P HA 0.079 nan 4.420 nan 0.000 0.266 293 P C -1.198 176.157 177.300 0.090 0.000 1.195 293 P CA 0.434 63.536 63.100 0.004 0.000 0.768 293 P CB 0.317 32.005 31.700 -0.021 0.000 0.838 294 Y N -0.569 119.724 120.300 -0.013 0.000 2.655 294 Y HA 0.756 5.306 4.550 -0.000 0.000 0.336 294 Y C -1.080 174.810 175.900 -0.017 0.000 1.154 294 Y CA -1.327 56.762 58.100 -0.019 0.000 1.055 294 Y CB 1.880 40.316 38.460 -0.040 0.000 1.295 294 Y HN 0.482 nan 8.280 nan 0.000 0.465 295 K N 1.011 121.543 120.400 0.220 0.000 2.527 295 K HA 0.718 5.038 4.320 -0.000 0.000 0.260 295 K C -2.258 174.469 176.600 0.212 0.000 0.937 295 K CA -0.930 55.434 56.287 0.128 0.000 0.826 295 K CB 2.641 35.164 32.500 0.037 0.000 1.359 295 K HN 0.635 nan 8.250 nan 0.000 0.434 296 V N 3.104 123.126 119.914 0.181 0.000 2.432 296 V HA 0.285 4.405 4.120 -0.000 0.000 0.275 296 V C 0.452 176.611 176.094 0.109 0.000 1.043 296 V CA -0.475 61.913 62.300 0.147 0.000 0.925 296 V CB 0.854 32.763 31.823 0.144 0.000 0.985 296 V HN 0.658 nan 8.190 nan 0.000 0.466 297 V N 2.704 122.695 119.914 0.129 0.000 3.240 297 V HA 0.998 5.118 4.120 -0.000 0.000 0.306 297 V C 0.475 176.646 176.094 0.128 0.000 1.227 297 V CA -0.741 61.638 62.300 0.131 0.000 1.047 297 V CB 1.432 33.350 31.823 0.160 0.000 1.203 297 V HN 0.926 nan 8.190 nan 0.000 0.471 298 A N 0.233 123.110 122.820 0.095 0.000 2.386 298 A HA 0.467 4.786 4.320 -0.000 0.000 0.246 298 A C 0.645 178.280 177.584 0.085 0.000 1.089 298 A CA -0.306 51.763 52.037 0.054 0.000 0.790 298 A CB -0.235 18.773 19.000 0.013 0.000 1.042 298 A HN 0.861 nan 8.150 nan 0.000 0.497 299 R N -0.294 120.231 120.500 0.043 0.000 2.734 299 R HA 0.165 4.505 4.340 -0.000 0.000 0.266 299 R C 0.445 176.757 176.300 0.019 0.000 1.044 299 R CA 0.038 56.194 56.100 0.094 0.000 1.128 299 R CB 0.352 30.667 30.300 0.025 0.000 1.010 299 R HN 0.727 nan 8.270 nan 0.000 0.461 300 R N 1.931 122.442 120.500 0.018 0.000 2.265 300 R HA 0.063 4.403 4.340 -0.000 0.000 0.319 300 R C -0.601 175.661 176.300 -0.064 0.000 1.006 300 R CA -0.346 55.641 56.100 -0.188 0.000 0.880 300 R CB 0.795 30.847 30.300 -0.413 0.000 1.077 300 R HN 0.554 nan 8.270 nan 0.000 0.454 301 E N 2.139 122.287 120.200 -0.087 0.000 2.452 301 E HA 0.029 4.379 4.350 -0.000 0.000 0.261 301 E C 0.723 177.296 176.600 -0.045 0.000 0.987 301 E CA 1.309 57.681 56.400 -0.046 0.000 0.926 301 E CB 0.578 30.242 29.700 -0.059 0.000 0.934 301 E HN 0.976 nan 8.360 nan 0.000 0.452 302 G N 3.165 111.956 108.800 -0.014 0.000 2.234 302 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.235 302 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.235 302 G C -0.115 174.784 174.900 -0.001 0.000 0.997 302 G CA -0.072 45.017 45.100 -0.019 0.000 0.623 302 G HN 0.561 nan 8.290 nan 0.000 0.514 303 D N 0.828 121.242 120.400 0.025 0.000 2.345 303 D HA 0.491 5.131 4.640 -0.000 0.000 0.247 303 D C 1.033 177.326 176.300 -0.011 0.000 1.108 303 D CA 0.559 54.566 54.000 0.012 0.000 0.894 303 D CB 1.873 42.704 40.800 0.051 0.000 1.203 303 D HN 0.914 nan 8.370 nan 0.000 0.430 304 V N -0.867 118.987 119.914 -0.100 0.000 2.834 304 V HA 0.685 4.805 4.120 -0.000 0.000 0.313 304 V C 1.147 177.024 176.094 -0.361 0.000 1.060 304 V CA -0.399 61.827 62.300 -0.123 0.000 0.989 304 V CB 1.361 33.137 31.823 -0.079 0.000 1.041 304 V HN 0.536 nan 8.190 nan 0.000 0.459 305 A N 2.385 125.016 122.820 -0.315 0.000 1.858 305 A HA 0.542 4.862 4.320 -0.000 0.000 0.216 305 A C 1.297 178.729 177.584 -0.252 0.000 1.190 305 A CA 1.688 53.450 52.037 -0.458 0.000 0.617 305 A CB -0.578 18.427 19.000 0.009 0.000 0.827 305 A HN 2.190 nan 8.150 nan 0.000 0.443 306 A N -2.418 120.342 122.820 -0.100 0.000 2.572 306 A HA 0.568 4.888 4.320 -0.000 0.000 0.295 306 A C -0.691 176.886 177.584 -0.010 0.000 1.072 306 A CA 0.018 52.050 52.037 -0.008 0.000 0.691 306 A CB 0.833 19.883 19.000 0.084 0.000 1.291 306 A HN 1.743 nan 8.150 nan 0.000 0.404 307 C N 0.086 119.424 119.300 0.063 0.000 3.046 307 C HA 0.897 5.357 4.460 -0.000 0.000 0.388 307 C C -1.356 173.787 174.990 0.255 0.000 1.041 307 C CA -0.928 58.118 59.018 0.047 0.000 1.241 307 C CB -0.241 27.502 27.740 0.005 0.000 1.638 307 C HN 1.820 nan 8.230 nan 0.000 0.539 308 Y N 0.832 121.205 120.300 0.121 0.000 2.581 308 Y HA 0.884 5.434 4.550 0.000 0.000 0.337 308 Y C -0.336 175.415 175.900 -0.249 0.000 1.108 308 Y CA -0.572 57.509 58.100 -0.031 0.000 1.033 308 Y CB 0.776 39.175 38.460 -0.101 0.000 1.318 308 Y HN 1.204 nan 8.280 nan 0.000 0.459 309 A N 1.944 124.397 122.820 -0.612 0.000 2.282 309 A HA 0.528 4.848 4.320 -0.000 0.000 0.319 309 A C -0.843 176.593 177.584 -0.246 0.000 1.121 309 A CA -0.814 50.774 52.037 -0.748 0.000 0.836 309 A CB 0.767 18.889 19.000 -1.463 0.000 1.146 309 A HN 0.745 nan 8.150 nan 0.000 0.494 310 N N 1.412 120.027 118.700 -0.141 0.000 2.501 310 N HA 0.345 5.085 4.740 -0.000 0.000 0.245 310 N C -2.396 173.123 175.510 0.015 0.000 0.974 310 N CA -2.061 50.977 53.050 -0.021 0.000 0.941 310 N CB 1.514 40.018 38.487 0.027 0.000 1.122 310 N HN 0.263 nan 8.380 nan 0.000 0.507 311 P HA 0.178 nan 4.420 nan 0.000 0.261 311 P C 0.540 177.926 177.300 0.144 0.000 1.352 311 P CA -0.001 63.170 63.100 0.119 0.000 0.891 311 P CB 0.435 32.206 31.700 0.118 0.000 1.383 312 S N 0.631 116.394 115.700 0.106 0.000 2.359 312 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 312 S C 1.742 176.422 174.600 0.135 0.000 1.035 312 S CA 1.039 59.298 58.200 0.099 0.000 1.018 312 S CB -1.011 62.235 63.200 0.077 0.000 0.876 312 S HN 0.138 nan 8.310 nan 0.000 0.448 313 L N 1.892 123.222 121.223 0.178 0.000 2.012 313 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 313 L C 2.442 179.460 176.870 0.247 0.000 1.073 313 L CA 2.013 56.996 54.840 0.238 0.000 0.748 313 L CB -0.994 41.242 42.059 0.295 0.000 0.891 313 L HN 0.277 nan 8.230 nan 0.000 0.431 314 A N -1.308 121.663 122.820 0.252 0.000 1.940 314 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 314 A C 2.310 179.972 177.584 0.131 0.000 1.176 314 A CA 1.922 54.020 52.037 0.101 0.000 0.631 314 A CB -0.742 18.406 19.000 0.247 0.000 0.814 314 A HN 0.682 nan 8.150 nan 0.000 0.446 315 Q N -0.748 119.153 119.800 0.169 0.000 2.050 315 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 315 Q C 1.786 177.828 176.000 0.069 0.000 0.980 315 Q CA 1.636 57.502 55.803 0.105 0.000 0.840 315 Q CB -0.139 28.634 28.738 0.058 0.000 0.898 315 Q HN 0.642 nan 8.270 nan 0.000 0.424 316 E N 0.688 120.934 120.200 0.077 0.000 2.047 316 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 316 E C 1.808 178.442 176.600 0.058 0.000 0.987 316 E CA 1.348 57.789 56.400 0.068 0.000 0.799 316 E CB -0.047 29.703 29.700 0.083 0.000 0.752 316 E HN 0.545 nan 8.360 nan 0.000 0.449 317 E N -0.048 120.184 120.200 0.054 0.000 2.276 317 E HA 0.093 4.443 4.350 -0.000 0.000 0.193 317 E C 2.046 178.596 176.600 -0.084 0.000 0.983 317 E CA 0.137 56.554 56.400 0.028 0.000 0.861 317 E CB 0.322 30.120 29.700 0.162 0.000 0.817 317 E HN 0.146 nan 8.360 nan 0.000 0.485 318 L N -0.388 120.731 121.223 -0.172 0.000 2.590 318 L HA 0.226 4.565 4.340 -0.000 0.000 0.227 318 L C 1.156 178.032 176.870 0.009 0.000 1.099 318 L CA 0.282 55.026 54.840 -0.160 0.000 0.872 318 L CB 0.323 42.205 42.059 -0.294 0.000 1.088 318 L HN 0.219 nan 8.230 nan 0.000 0.479 319 G N 0.319 109.146 108.800 0.045 0.000 2.221 319 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 319 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 319 G C -0.436 174.542 174.900 0.130 0.000 1.041 319 G CA 0.309 45.451 45.100 0.069 0.000 0.807 319 G HN 0.443 nan 8.290 nan 0.000 0.502 320 W N 0.833 122.100 121.300 -0.056 0.000 2.761 320 W HA 0.708 5.368 4.660 -0.000 0.000 0.340 320 W C 0.235 176.739 176.519 -0.024 0.000 1.072 320 W CA -0.027 57.294 57.345 -0.040 0.000 1.215 320 W CB 1.903 31.329 29.460 -0.056 0.000 1.420 320 W HN 0.681 nan 8.180 nan 0.000 0.519 321 T N 1.974 115.959 114.554 -0.948 0.000 2.923 321 T HA 0.685 5.035 4.350 -0.000 0.000 0.311 321 T C -0.904 172.936 174.700 -1.434 0.000 1.183 321 T CA -0.916 60.558 62.100 -1.042 0.000 1.020 321 T CB 1.202 69.801 68.868 -0.448 0.000 1.165 321 T HN 0.913 nan 8.240 nan 0.000 0.482 322 A N 1.452 123.580 122.820 -1.153 0.000 2.350 322 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 322 A C 1.449 178.838 177.584 -0.325 0.000 1.231 322 A CA -0.143 51.527 52.037 -0.612 0.000 0.883 322 A CB -0.306 18.561 19.000 -0.222 0.000 1.133 322 A HN 1.382 nan 8.150 nan 0.000 0.533 323 A N 3.819 126.481 122.820 -0.263 0.000 1.854 323 A HA 0.178 4.498 4.320 -0.000 0.000 0.214 323 A C 1.030 178.557 177.584 -0.094 0.000 1.192 323 A CA 0.609 52.545 52.037 -0.169 0.000 0.611 323 A CB -0.678 18.227 19.000 -0.159 0.000 0.832 323 A HN 0.765 nan 8.150 nan 0.000 0.442 324 L N 0.212 121.391 121.223 -0.073 0.000 2.456 324 L HA 0.417 4.757 4.340 -0.000 0.000 0.272 324 L C 0.953 177.857 176.870 0.057 0.000 1.189 324 L CA -0.230 54.598 54.840 -0.021 0.000 0.846 324 L CB 0.072 42.084 42.059 -0.079 0.000 1.111 324 L HN 0.340 nan 8.230 nan 0.000 0.475 325 G N 0.979 109.819 108.800 0.066 0.000 2.613 325 G HA2 0.382 4.342 3.960 -0.000 0.000 0.303 325 G HA3 0.382 4.342 3.960 -0.000 0.000 0.303 325 G C 0.451 175.407 174.900 0.093 0.000 1.312 325 G CA -0.766 44.389 45.100 0.091 0.000 1.036 325 G HN 0.546 nan 8.290 nan 0.000 0.513 326 L N -0.145 121.111 121.223 0.056 0.000 1.990 326 L HA -0.127 4.213 4.340 -0.000 0.000 0.213 326 L C 2.283 179.114 176.870 -0.065 0.000 1.072 326 L CA 2.971 57.764 54.840 -0.078 0.000 0.755 326 L CB -0.703 41.140 42.059 -0.360 0.000 0.889 326 L HN 0.770 nan 8.230 nan 0.000 0.432 327 D N -1.209 119.166 120.400 -0.041 0.000 2.116 327 D HA -0.294 4.346 4.640 -0.000 0.000 0.193 327 D C 2.297 178.608 176.300 0.020 0.000 0.998 327 D CA 1.451 55.436 54.000 -0.025 0.000 0.836 327 D CB -0.110 40.681 40.800 -0.015 0.000 0.951 327 D HN 0.195 nan 8.370 nan 0.000 0.449 328 R N -0.222 120.310 120.500 0.054 0.000 2.081 328 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 328 R C 2.263 178.668 176.300 0.175 0.000 1.131 328 R CA 1.475 57.639 56.100 0.106 0.000 0.960 328 R CB -0.439 29.919 30.300 0.097 0.000 0.856 328 R HN 0.320 nan 8.270 nan 0.000 0.436 329 M N -1.053 118.639 119.600 0.153 0.000 2.086 329 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 329 M C 2.428 178.730 176.300 0.003 0.000 1.067 329 M CA 1.850 57.176 55.300 0.042 0.000 1.116 329 M CB -0.352 32.242 32.600 -0.009 0.000 1.348 329 M HN 0.225 nan 8.290 nan 0.000 0.407 330 C N 0.224 119.521 119.300 -0.005 0.000 2.429 330 C HA -0.151 4.308 4.460 -0.000 0.000 0.277 330 C C 2.683 177.728 174.990 0.093 0.000 1.262 330 C CA 1.264 60.283 59.018 0.002 0.000 1.733 330 C CB -1.104 26.598 27.740 -0.064 0.000 2.010 330 C HN 0.608 nan 8.230 nan 0.000 0.483 331 E N 0.965 121.223 120.200 0.095 0.000 2.051 331 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 331 E C 1.373 178.078 176.600 0.176 0.000 0.991 331 E CA 1.653 58.140 56.400 0.144 0.000 0.799 331 E CB -0.195 29.566 29.700 0.102 0.000 0.748 331 E HN 0.540 nan 8.360 nan 0.000 0.449 332 D N 0.655 121.150 120.400 0.158 0.000 2.144 332 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 332 D C 2.023 178.434 176.300 0.185 0.000 0.978 332 D CA 0.589 54.694 54.000 0.174 0.000 0.833 332 D CB -0.272 40.674 40.800 0.244 0.000 0.961 332 D HN 0.215 nan 8.370 nan 0.000 0.470 333 L N 0.250 121.571 121.223 0.163 0.000 1.994 333 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 333 L C 2.101 179.143 176.870 0.286 0.000 1.071 333 L CA 1.661 56.630 54.840 0.215 0.000 0.745 333 L CB -0.855 41.286 42.059 0.137 0.000 0.892 333 L HN 0.237 nan 8.230 nan 0.000 0.431 334 W N 0.903 122.234 121.300 0.050 0.000 2.363 334 W HA -0.254 4.406 4.660 -0.000 0.000 0.296 334 W C 2.631 179.158 176.519 0.013 0.000 1.212 334 W CA 1.607 58.956 57.345 0.008 0.000 1.260 334 W CB -0.082 29.367 29.460 -0.017 0.000 1.131 334 W HN 0.274 nan 8.180 nan 0.000 0.530 335 R N 0.693 121.177 120.500 -0.027 0.000 2.083 335 R HA -0.267 4.073 4.340 -0.000 0.000 0.237 335 R C 2.421 178.635 176.300 -0.143 0.000 1.137 335 R CA 2.365 58.386 56.100 -0.132 0.000 0.951 335 R CB -1.573 28.740 30.300 0.022 0.000 0.851 335 R HN 0.448 nan 8.270 nan 0.000 0.434 336 W N 1.541 122.746 121.300 -0.158 0.000 2.335 336 W HA -0.266 4.394 4.660 -0.000 0.000 0.311 336 W C 1.626 177.984 176.519 -0.269 0.000 1.213 336 W CA 1.548 58.797 57.345 -0.159 0.000 1.274 336 W CB -0.454 28.960 29.460 -0.076 0.000 1.148 336 W HN 0.220 nan 8.180 nan 0.000 0.498 337 Q N 1.378 120.773 119.800 -0.674 0.000 2.030 337 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 337 Q C 2.445 177.928 176.000 -0.862 0.000 0.986 337 Q CA 2.865 58.156 55.803 -0.854 0.000 0.843 337 Q CB -0.815 27.666 28.738 -0.428 0.000 0.904 337 Q HN 0.388 nan 8.270 nan 0.000 0.420 338 K N -0.408 119.374 120.400 -1.029 0.000 2.057 338 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 338 K C 2.012 178.273 176.600 -0.564 0.000 1.049 338 K CA 1.626 57.358 56.287 -0.924 0.000 0.931 338 K CB -0.052 31.740 32.500 -1.181 0.000 0.714 338 K HN 0.319 nan 8.250 nan 0.000 0.440 339 Q N -0.191 119.317 119.800 -0.486 0.000 2.297 339 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 339 Q C -0.083 175.675 176.000 -0.403 0.000 0.962 339 Q CA 0.686 56.285 55.803 -0.340 0.000 0.879 339 Q CB 0.221 28.836 28.738 -0.205 0.000 0.947 339 Q HN 0.313 nan 8.270 nan 0.000 0.462 340 N N 0.313 118.631 118.700 -0.636 0.000 2.752 340 N HA 0.129 4.869 4.740 -0.000 0.000 0.260 340 N C -2.399 172.668 175.510 -0.738 0.000 1.562 340 N CA -0.899 51.710 53.050 -0.735 0.000 0.788 340 N CB 1.424 39.221 38.487 -1.151 0.000 1.192 340 N HN 0.013 nan 8.380 nan 0.000 0.503 341 P HA -0.052 nan 4.420 nan 0.000 0.219 341 P C 0.775 177.864 177.300 -0.352 0.000 1.146 341 P CA 1.253 64.114 63.100 -0.399 0.000 0.808 341 P CB 0.387 31.920 31.700 -0.279 0.000 0.779 342 S N -1.417 114.074 115.700 -0.348 0.000 2.575 342 S HA 0.478 4.948 4.470 -0.000 0.000 0.237 342 S C 1.064 175.452 174.600 -0.353 0.000 0.975 342 S CA 0.159 58.189 58.200 -0.285 0.000 0.960 342 S CB -0.082 62.991 63.200 -0.212 0.000 0.822 342 S HN 0.465 nan 8.310 nan 0.000 0.472 343 G N 1.960 110.446 108.800 -0.524 0.000 2.539 343 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 343 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 343 G C 0.293 174.851 174.900 -0.570 0.000 1.233 343 G CA 0.158 44.895 45.100 -0.604 0.000 0.936 343 G HN 0.315 nan 8.290 nan 0.000 0.571 344 F N 2.146 121.923 119.950 -0.287 0.000 2.293 344 F HA 0.381 4.907 4.527 -0.000 0.000 0.300 344 F C 2.004 177.309 175.800 -0.826 0.000 1.086 344 F CA 1.932 59.661 58.000 -0.451 0.000 1.375 344 F CB -0.315 38.482 39.000 -0.338 0.000 1.045 344 F HN 1.099 nan 8.300 nan 0.000 0.516 345 G N -2.082 106.153 108.800 -0.941 0.000 2.368 345 G HA2 0.575 4.535 3.960 -0.000 0.000 0.293 345 G HA3 0.575 4.535 3.960 -0.000 0.000 0.293 345 G C -1.105 173.645 174.900 -0.250 0.000 1.467 345 G CA 0.004 44.739 45.100 -0.608 0.000 0.804 345 G HN 0.294 nan 8.290 nan 0.000 0.535 346 T N 0.000 114.561 114.554 0.011 0.000 3.816 346 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 346 T CA 0.000 62.139 62.100 0.065 0.000 1.349 346 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658