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 1bee_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNAIRTPDQ RFSNLDQYPF SPNYLDDLPG YPGLRAHYLD EGNSDAEDVF DATA SEQUENCE LCLHGEPTWS YLYRKMIPVF AESGARVIAP DFFGFGKSDK PVDEEDYTFE DATA SEQUENCE FHRNFLLALI ERLDLRNITL VVQDWGGFLG LTLPMADPSR FKRLIIMNAC DATA SEQUENCE LMTDPVTQPA FSAFVTQPAD GFTAYKYDLV TPSDLRLDQF MKRWAPTLTE DATA SEQUENCE AEASAYAAPF PDTSYQAGVR KFPKMVAQRD QACIDISTEA ISFWQNDWNG DATA SEQUENCE QTFMAIGMKD KLLGPDVMYP MKALINGCPE PLEIADAGHF VQEFGEQVAR DATA SEQUENCE EALKHFAETE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.046 0.000 1.302 2 V N 3.493 123.360 119.914 -0.079 0.000 2.479 2 V HA 0.110 4.229 4.120 -0.001 0.000 0.281 2 V C 0.413 176.437 176.094 -0.117 0.000 1.031 2 V CA -0.185 62.051 62.300 -0.107 0.000 1.038 2 V CB 0.620 32.371 31.823 -0.119 0.000 0.981 2 V HN 0.299 nan 8.190 nan 0.000 0.478 3 N N 3.837 122.467 118.700 -0.116 0.000 2.434 3 N HA 0.250 4.990 4.740 -0.001 0.000 0.268 3 N C -0.276 175.159 175.510 -0.126 0.000 1.256 3 N CA 0.453 53.438 53.050 -0.108 0.000 0.914 3 N CB 0.881 39.310 38.487 -0.098 0.000 1.088 3 N HN 0.884 nan 8.380 nan 0.000 0.478 4 A N 3.921 126.673 122.820 -0.113 0.000 2.556 4 A HA 0.694 5.013 4.320 -0.001 0.000 0.294 4 A C -0.438 177.084 177.584 -0.103 0.000 1.091 4 A CA -0.797 51.173 52.037 -0.111 0.000 0.704 4 A CB 1.115 20.047 19.000 -0.112 0.000 1.300 4 A HN 0.627 nan 8.150 nan 0.000 0.406 5 I N -1.763 118.738 120.570 -0.116 0.000 2.957 5 I HA 0.855 5.025 4.170 -0.001 0.000 0.310 5 I C -0.340 175.750 176.117 -0.044 0.000 1.063 5 I CA -1.038 60.180 61.300 -0.137 0.000 1.033 5 I CB 2.083 39.886 38.000 -0.328 0.000 1.230 5 I HN 0.715 nan 8.210 nan 0.000 0.447 6 R N 1.727 122.237 120.500 0.017 0.000 2.534 6 R HA 0.465 4.804 4.340 -0.001 0.000 0.301 6 R C -1.000 175.426 176.300 0.209 0.000 0.961 6 R CA -0.430 55.726 56.100 0.094 0.000 0.871 6 R CB 1.997 32.320 30.300 0.040 0.000 1.170 6 R HN 0.840 nan 8.270 nan 0.000 0.446 7 T N 6.372 121.057 114.554 0.218 0.000 2.834 7 T HA 0.150 4.499 4.350 -0.001 0.000 0.298 7 T C -2.305 172.441 174.700 0.077 0.000 0.966 7 T CA -0.728 61.447 62.100 0.125 0.000 1.141 7 T CB 0.876 69.730 68.868 -0.023 0.000 0.905 7 T HN 0.438 nan 8.240 nan 0.000 0.535 8 P HA 0.085 nan 4.420 nan 0.000 0.264 8 P C 0.333 177.650 177.300 0.028 0.000 1.183 8 P CA 0.012 63.108 63.100 -0.006 0.000 0.763 8 P CB 0.467 32.129 31.700 -0.063 0.000 0.807 9 D N 1.379 121.839 120.400 0.100 0.000 2.221 9 D HA -0.192 4.447 4.640 -0.001 0.000 0.204 9 D C 1.709 178.106 176.300 0.162 0.000 0.982 9 D CA 1.099 55.226 54.000 0.212 0.000 0.857 9 D CB -0.006 40.872 40.800 0.130 0.000 0.934 9 D HN 0.487 nan 8.370 nan 0.000 0.475 10 Q N -0.102 119.711 119.800 0.022 0.000 2.291 10 Q HA -0.128 4.212 4.340 -0.001 0.000 0.206 10 Q C 1.571 177.495 176.000 -0.127 0.000 0.976 10 Q CA 0.775 56.561 55.803 -0.029 0.000 0.875 10 Q CB 0.220 28.931 28.738 -0.045 0.000 0.927 10 Q HN 0.085 nan 8.270 nan 0.000 0.450 11 R N -0.531 119.787 120.500 -0.304 0.000 2.237 11 R HA -0.093 4.246 4.340 -0.001 0.000 0.219 11 R C 0.557 176.446 176.300 -0.685 0.000 1.080 11 R CA 0.797 56.547 56.100 -0.583 0.000 0.995 11 R CB 0.016 29.776 30.300 -0.900 0.000 0.875 11 R HN 0.324 nan 8.270 nan 0.000 0.462 12 F N -0.616 119.269 119.950 -0.109 0.000 2.647 12 F HA 0.259 4.785 4.527 -0.002 0.000 0.300 12 F C 1.885 177.681 175.800 -0.006 0.000 1.106 12 F CA -0.287 57.674 58.000 -0.064 0.000 1.313 12 F CB 0.219 39.191 39.000 -0.047 0.000 1.007 12 F HN -0.195 nan 8.300 nan 0.000 0.536 13 S N 0.421 116.171 115.700 0.083 0.000 2.359 13 S HA -0.259 4.210 4.470 -0.001 0.000 0.224 13 S C 1.323 175.962 174.600 0.064 0.000 1.035 13 S CA 1.554 59.795 58.200 0.068 0.000 1.018 13 S CB -0.360 62.851 63.200 0.019 0.000 0.876 13 S HN 0.424 nan 8.310 nan 0.000 0.448 14 N N 0.840 119.562 118.700 0.036 0.000 2.908 14 N HA 0.299 5.039 4.740 -0.001 0.000 0.316 14 N C -1.122 174.417 175.510 0.048 0.000 1.619 14 N CA -0.083 52.987 53.050 0.034 0.000 1.045 14 N CB 0.030 38.520 38.487 0.006 0.000 1.357 14 N HN 0.202 nan 8.380 nan 0.000 0.501 15 L N 0.581 121.867 121.223 0.105 0.000 2.360 15 L HA 0.168 4.507 4.340 -0.001 0.000 0.276 15 L C 0.303 177.269 176.870 0.161 0.000 1.121 15 L CA -0.372 54.549 54.840 0.135 0.000 0.845 15 L CB 0.491 42.695 42.059 0.241 0.000 1.143 15 L HN 0.321 nan 8.230 nan 0.000 0.452 16 D N 4.237 124.732 120.400 0.158 0.000 2.343 16 D HA 0.020 4.660 4.640 -0.001 0.000 0.255 16 D C -0.046 176.365 176.300 0.186 0.000 1.187 16 D CA 0.173 54.260 54.000 0.145 0.000 0.875 16 D CB 0.531 41.403 40.800 0.121 0.000 1.136 16 D HN 0.323 nan 8.370 nan 0.000 0.469 17 Q N 2.421 122.261 119.800 0.067 0.000 2.452 17 Q HA -0.284 4.056 4.340 -0.001 0.000 0.318 17 Q C -1.273 174.716 176.000 -0.018 0.000 1.386 17 Q CA 0.761 56.550 55.803 -0.024 0.000 0.872 17 Q CB -2.154 26.552 28.738 -0.053 0.000 1.151 17 Q HN 0.698 nan 8.270 nan 0.000 0.417 18 Y N 0.279 120.467 120.300 -0.187 0.000 2.497 18 Y HA 0.284 4.833 4.550 -0.002 0.000 0.333 18 Y C -1.914 173.745 175.900 -0.402 0.000 1.046 18 Y CA -1.628 56.321 58.100 -0.252 0.000 1.160 18 Y CB 1.259 39.799 38.460 0.133 0.000 1.123 18 Y HN -0.025 nan 8.280 nan 0.000 0.638 19 P HA 0.133 nan 4.420 nan 0.000 0.249 19 P C -0.827 176.077 177.300 -0.660 0.000 1.544 19 P CA 0.194 62.931 63.100 -0.604 0.000 0.932 19 P CB -0.448 30.949 31.700 -0.506 0.000 1.524 20 F N 0.123 119.857 119.950 -0.359 0.000 2.411 20 F HA 0.274 4.801 4.527 0.001 0.000 0.350 20 F C 1.229 176.913 175.800 -0.192 0.000 1.114 20 F CA -0.849 56.945 58.000 -0.344 0.000 1.135 20 F CB 0.557 39.222 39.000 -0.559 0.000 1.120 20 F HN -0.239 nan 8.300 nan 0.000 0.495 21 S N 5.054 120.777 115.700 0.038 0.000 2.549 21 S HA 0.221 4.691 4.470 -0.001 0.000 0.279 21 S C -2.160 172.432 174.600 -0.014 0.000 1.321 21 S CA -0.912 57.295 58.200 0.012 0.000 1.054 21 S CB 0.237 63.429 63.200 -0.013 0.000 0.899 21 S HN 0.352 nan 8.310 nan 0.000 0.497 22 P HA 0.299 nan 4.420 nan 0.000 0.278 22 P C -1.160 175.898 177.300 -0.403 0.000 1.238 22 P CA -0.587 62.451 63.100 -0.102 0.000 0.794 22 P CB 0.532 32.183 31.700 -0.081 0.000 0.955 23 N N 1.106 119.330 118.700 -0.793 0.000 2.249 23 N HA 0.479 5.219 4.740 -0.001 0.000 0.296 23 N C -1.302 173.638 175.510 -0.951 0.000 1.051 23 N CA -0.375 52.162 53.050 -0.855 0.000 0.815 23 N CB 1.389 39.112 38.487 -1.274 0.000 1.487 23 N HN 0.346 nan 8.380 nan 0.000 0.475 24 Y N 0.632 120.870 120.300 -0.103 0.000 2.576 24 Y HA 0.637 5.186 4.550 -0.002 0.000 0.346 24 Y C -0.746 175.297 175.900 0.239 0.000 1.018 24 Y CA -0.864 57.306 58.100 0.117 0.000 1.050 24 Y CB 1.741 40.275 38.460 0.122 0.000 1.280 24 Y HN 0.174 nan 8.280 nan 0.000 0.474 25 L N 2.298 123.804 121.223 0.472 0.000 2.441 25 L HA 0.352 4.691 4.340 -0.001 0.000 0.270 25 L C -0.933 176.126 176.870 0.316 0.000 0.973 25 L CA -0.520 54.532 54.840 0.352 0.000 0.842 25 L CB 1.881 44.131 42.059 0.318 0.000 1.239 25 L HN 0.774 nan 8.230 nan 0.000 0.406 26 D N -1.240 119.304 120.400 0.239 0.000 2.500 26 D HA 0.014 4.653 4.640 -0.001 0.000 0.217 26 D C 0.302 176.706 176.300 0.173 0.000 1.159 26 D CA -0.153 53.969 54.000 0.204 0.000 0.828 26 D CB 0.262 41.147 40.800 0.142 0.000 1.039 26 D HN 0.460 nan 8.370 nan 0.000 0.512 27 D N 0.572 121.073 120.400 0.168 0.000 2.615 27 D HA 0.147 4.786 4.640 -0.001 0.000 0.236 27 D C 0.078 176.470 176.300 0.153 0.000 1.233 27 D CA -0.447 53.634 54.000 0.136 0.000 0.829 27 D CB -0.149 40.713 40.800 0.103 0.000 1.024 27 D HN 0.168 nan 8.370 nan 0.000 0.490 28 L N 0.548 121.903 121.223 0.220 0.000 2.331 28 L HA 0.335 4.674 4.340 -0.001 0.000 0.278 28 L C -2.046 174.979 176.870 0.257 0.000 1.106 28 L CA -2.022 52.977 54.840 0.266 0.000 0.824 28 L CB 0.761 43.057 42.059 0.395 0.000 1.142 28 L HN -0.208 nan 8.230 nan 0.000 0.443 29 P HA 0.091 nan 4.420 nan 0.000 0.264 29 P C 0.683 178.015 177.300 0.054 0.000 1.229 29 P CA 0.527 63.692 63.100 0.108 0.000 0.780 29 P CB 0.696 32.447 31.700 0.084 0.000 0.808 30 G N 2.502 111.251 108.800 -0.086 0.000 2.179 30 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.220 30 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.220 30 G C -0.170 174.303 174.900 -0.712 0.000 0.990 30 G CA -0.463 44.408 45.100 -0.381 0.000 0.646 30 G HN 0.470 nan 8.290 nan 0.000 0.517 31 Y N 1.325 121.655 120.300 0.051 0.000 2.477 31 Y HA 0.395 4.945 4.550 -0.001 0.000 0.340 31 Y C -2.207 173.695 175.900 0.004 0.000 0.987 31 Y CA -2.011 56.093 58.100 0.007 0.000 1.127 31 Y CB 1.251 39.758 38.460 0.079 0.000 1.139 31 Y HN 0.091 nan 8.280 nan 0.000 0.637 32 P HA 0.152 nan 4.420 nan 0.000 0.271 32 P C 1.006 178.319 177.300 0.022 0.000 1.220 32 P CA 0.998 64.123 63.100 0.041 0.000 0.768 32 P CB 1.599 33.303 31.700 0.007 0.000 0.848 33 G N 2.498 111.320 108.800 0.036 0.000 2.184 33 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.264 33 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.264 33 G C -0.104 174.799 174.900 0.006 0.000 0.975 33 G CA -0.123 44.986 45.100 0.016 0.000 0.642 33 G HN 0.499 nan 8.290 nan 0.000 0.536 34 L N 0.727 121.958 121.223 0.014 0.000 2.265 34 L HA 0.498 4.837 4.340 -0.001 0.000 0.289 34 L C 0.941 177.915 176.870 0.173 0.000 1.033 34 L CA -0.814 54.002 54.840 -0.041 0.000 0.814 34 L CB 1.370 43.200 42.059 -0.381 0.000 1.203 34 L HN 0.184 nan 8.230 nan 0.000 0.423 35 R N 2.811 123.434 120.500 0.205 0.000 2.308 35 R HA 0.671 5.010 4.340 -0.001 0.000 0.305 35 R C -0.678 175.913 176.300 0.486 0.000 1.053 35 R CA -0.329 55.945 56.100 0.291 0.000 0.957 35 R CB 1.255 31.630 30.300 0.126 0.000 1.022 35 R HN 0.699 nan 8.270 nan 0.000 0.461 36 A N 4.373 127.493 122.820 0.499 0.000 2.318 36 A HA 0.259 4.579 4.320 -0.001 0.000 0.317 36 A C -1.200 176.690 177.584 0.510 0.000 1.159 36 A CA -0.680 51.601 52.037 0.407 0.000 0.799 36 A CB 0.867 20.006 19.000 0.232 0.000 1.194 36 A HN 0.884 nan 8.150 nan 0.000 0.479 37 H N 2.030 121.301 119.070 0.336 0.000 2.482 37 H HA 0.643 5.198 4.556 -0.001 0.000 0.344 37 H C -1.462 173.992 175.328 0.210 0.000 1.151 37 H CA 0.054 56.188 56.048 0.143 0.000 1.300 37 H CB 1.234 31.056 29.762 0.101 0.000 1.494 37 H HN 0.783 nan 8.280 nan 0.000 0.542 38 Y N 1.681 121.515 120.300 -0.777 0.000 2.604 38 Y HA 0.387 4.937 4.550 0.000 0.000 0.331 38 Y C -2.216 173.313 175.900 -0.618 0.000 1.158 38 Y CA -1.261 56.519 58.100 -0.533 0.000 1.056 38 Y CB 0.667 38.985 38.460 -0.236 0.000 1.330 38 Y HN 0.410 nan 8.280 nan 0.000 0.457 39 L N 2.834 123.876 121.223 -0.303 0.000 2.325 39 L HA 0.512 4.852 4.340 -0.001 0.000 0.279 39 L C -0.858 175.952 176.870 -0.100 0.000 1.054 39 L CA -0.543 54.129 54.840 -0.282 0.000 0.804 39 L CB 1.392 43.293 42.059 -0.263 0.000 1.200 39 L HN 0.733 nan 8.230 nan 0.000 0.436 40 D N 2.058 122.387 120.400 -0.118 0.000 2.378 40 D HA 0.214 4.853 4.640 -0.001 0.000 0.265 40 D C -0.723 175.543 176.300 -0.056 0.000 1.229 40 D CA -0.282 53.706 54.000 -0.021 0.000 0.914 40 D CB 0.762 41.598 40.800 0.060 0.000 1.140 40 D HN 0.301 nan 8.370 nan 0.000 0.516 41 E N 0.698 120.849 120.200 -0.081 0.000 2.212 41 E HA 0.685 5.034 4.350 -0.001 0.000 0.270 41 E C 0.784 177.364 176.600 -0.034 0.000 0.956 41 E CA -0.584 55.776 56.400 -0.066 0.000 0.825 41 E CB 1.693 31.313 29.700 -0.134 0.000 1.167 41 E HN 0.615 nan 8.360 nan 0.000 0.400 42 G N 2.268 111.060 108.800 -0.014 0.000 2.757 42 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.638 42 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.638 42 G C -0.151 174.751 174.900 0.002 0.000 1.344 42 G CA -0.465 44.634 45.100 -0.002 0.000 0.855 42 G HN 0.564 nan 8.290 nan 0.000 0.537 43 N N 0.168 118.872 118.700 0.007 0.000 2.374 43 N HA 0.216 4.956 4.740 -0.001 0.000 0.269 43 N C 1.962 177.474 175.510 0.003 0.000 1.310 43 N CA 1.255 54.308 53.050 0.005 0.000 0.877 43 N CB 0.839 39.330 38.487 0.007 0.000 1.096 43 N HN 1.311 nan 8.380 nan 0.000 0.484 44 S N 2.139 117.840 115.700 0.000 0.000 2.399 44 S HA -0.106 4.363 4.470 -0.001 0.000 0.231 44 S C 0.621 175.216 174.600 -0.008 0.000 1.022 44 S CA 0.923 59.122 58.200 -0.002 0.000 0.983 44 S CB 0.079 63.279 63.200 0.001 0.000 0.803 44 S HN 0.603 nan 8.310 nan 0.000 0.480 45 D N 2.116 122.511 120.400 -0.007 0.000 2.395 45 D HA 0.469 5.109 4.640 -0.001 0.000 0.226 45 D C 0.444 176.736 176.300 -0.013 0.000 1.146 45 D CA 0.175 54.168 54.000 -0.012 0.000 0.830 45 D CB 0.429 41.223 40.800 -0.010 0.000 0.958 45 D HN 0.559 nan 8.370 nan 0.000 0.501 46 A N 0.669 123.484 122.820 -0.009 0.000 2.445 46 A HA 0.038 4.357 4.320 -0.001 0.000 0.242 46 A C 1.452 179.024 177.584 -0.020 0.000 1.075 46 A CA -0.146 51.888 52.037 -0.005 0.000 0.777 46 A CB 0.878 19.886 19.000 0.013 0.000 1.013 46 A HN 0.117 nan 8.150 nan 0.000 0.493 47 E N 0.985 121.171 120.200 -0.023 0.000 2.028 47 E HA -0.106 4.243 4.350 -0.001 0.000 0.190 47 E C -0.230 176.330 176.600 -0.067 0.000 0.984 47 E CA 0.727 57.100 56.400 -0.044 0.000 0.800 47 E CB 0.051 29.726 29.700 -0.042 0.000 0.758 47 E HN 0.792 nan 8.360 nan 0.000 0.448 48 D N 0.376 120.742 120.400 -0.056 0.000 2.302 48 D HA 0.153 4.793 4.640 -0.001 0.000 0.248 48 D C -0.925 175.330 176.300 -0.075 0.000 1.094 48 D CA 0.066 54.003 54.000 -0.105 0.000 0.897 48 D CB 2.019 42.767 40.800 -0.086 0.000 1.200 48 D HN -0.112 nan 8.370 nan 0.000 0.429 49 V N 3.425 123.232 119.914 -0.179 0.000 2.447 49 V HA 0.216 4.335 4.120 -0.001 0.000 0.292 49 V C -0.596 175.375 176.094 -0.206 0.000 1.021 49 V CA -0.790 61.442 62.300 -0.115 0.000 0.850 49 V CB 0.999 32.736 31.823 -0.143 0.000 1.005 49 V HN 0.317 nan 8.190 nan 0.000 0.426 50 F N 5.182 125.028 119.950 -0.174 0.000 2.424 50 F HA 0.495 5.022 4.527 -0.001 0.000 0.356 50 F C 0.044 175.745 175.800 -0.165 0.000 1.110 50 F CA -0.546 57.327 58.000 -0.213 0.000 1.161 50 F CB 1.353 40.148 39.000 -0.340 0.000 1.115 50 F HN 0.332 nan 8.300 nan 0.000 0.507 51 L N 5.705 126.907 121.223 -0.035 0.000 2.297 51 L HA 0.443 4.782 4.340 -0.001 0.000 0.277 51 L C -0.914 175.899 176.870 -0.095 0.000 1.040 51 L CA -0.436 54.359 54.840 -0.074 0.000 0.867 51 L CB -0.085 41.926 42.059 -0.080 0.000 1.244 51 L HN 0.613 nan 8.230 nan 0.000 0.433 52 C N 5.974 125.150 119.300 -0.207 0.000 2.373 52 C HA 0.459 4.919 4.460 -0.001 0.000 0.354 52 C C 0.306 175.068 174.990 -0.379 0.000 1.249 52 C CA -0.952 57.760 59.018 -0.510 0.000 1.784 52 C CB -0.851 26.229 27.740 -1.099 0.000 2.408 52 C HN 0.618 nan 8.230 nan 0.000 0.542 53 L N 4.738 125.890 121.223 -0.118 0.000 2.296 53 L HA 0.448 4.787 4.340 -0.001 0.000 0.286 53 L C 0.471 177.581 176.870 0.399 0.000 1.023 53 L CA -0.401 54.486 54.840 0.078 0.000 0.812 53 L CB 0.710 42.812 42.059 0.071 0.000 1.223 53 L HN 0.808 nan 8.230 nan 0.000 0.421 54 H N 1.058 120.390 119.070 0.437 0.000 2.509 54 H HA 0.763 5.319 4.556 -0.000 0.000 0.359 54 H C 0.231 175.773 175.328 0.356 0.000 1.253 54 H CA -0.225 56.094 56.048 0.451 0.000 1.373 54 H CB 1.193 31.216 29.762 0.436 0.000 1.555 54 H HN 0.548 nan 8.280 nan 0.000 0.586 55 G N -0.501 108.522 108.800 0.373 0.000 3.247 55 G HA2 0.321 4.281 3.960 -0.001 0.000 0.163 55 G HA3 0.321 4.281 3.960 -0.001 0.000 0.163 55 G C -0.877 174.167 174.900 0.239 0.000 1.206 55 G CA -0.648 44.550 45.100 0.163 0.000 0.918 55 G HN 0.774 nan 8.290 nan 0.000 0.625 56 E N 0.944 121.312 120.200 0.280 0.000 2.151 56 E HA 0.574 4.924 4.350 -0.001 0.000 0.275 56 E C -2.543 174.413 176.600 0.593 0.000 0.936 56 E CA -2.121 54.532 56.400 0.422 0.000 0.777 56 E CB 2.372 32.341 29.700 0.448 0.000 1.108 56 E HN 0.147 nan 8.360 nan 0.000 0.401 57 P HA 0.220 nan 4.420 nan 0.000 0.205 57 P C -0.970 176.650 177.300 0.533 0.000 1.856 57 P CA -0.396 62.995 63.100 0.484 0.000 1.096 57 P CB 0.724 32.533 31.700 0.181 0.000 1.829 58 T N -2.589 112.281 114.554 0.526 0.000 2.797 58 T HA 0.818 5.167 4.350 -0.001 0.000 0.267 58 T C -0.469 174.517 174.700 0.477 0.000 0.986 58 T CA -0.481 61.962 62.100 0.571 0.000 0.999 58 T CB 1.236 70.312 68.868 0.347 0.000 1.508 58 T HN 0.301 nan 8.240 nan 0.000 0.595 59 W N -1.511 119.784 121.300 -0.007 0.000 2.871 59 W HA 0.451 5.110 4.660 -0.002 0.000 0.416 59 W C 1.110 177.646 176.519 0.029 0.000 1.108 59 W CA -0.143 56.953 57.345 -0.415 0.000 1.179 59 W CB 0.205 29.639 29.460 -0.043 0.000 1.479 59 W HN 0.793 nan 8.180 nan 0.000 0.598 60 S N -0.166 115.687 115.700 0.255 0.000 2.440 60 S HA -0.349 4.120 4.470 -0.001 0.000 0.240 60 S C 1.467 176.071 174.600 0.006 0.000 1.014 60 S CA 1.788 60.137 58.200 0.249 0.000 0.980 60 S CB -1.024 62.391 63.200 0.358 0.000 0.775 60 S HN 0.461 nan 8.310 nan 0.000 0.499 61 Y N 1.957 121.748 120.300 -0.849 0.000 2.256 61 Y HA -0.081 4.468 4.550 -0.001 0.000 0.288 61 Y C 2.061 177.738 175.900 -0.371 0.000 1.155 61 Y CA 1.192 58.729 58.100 -0.937 0.000 1.203 61 Y CB -0.436 36.838 38.460 -1.976 0.000 0.980 61 Y HN 0.318 nan 8.280 nan 0.000 0.530 62 L N -0.667 120.476 121.223 -0.133 0.000 2.187 62 L HA -0.224 4.115 4.340 -0.001 0.000 0.213 62 L C 1.125 177.832 176.870 -0.271 0.000 1.100 62 L CA 1.837 56.635 54.840 -0.071 0.000 0.765 62 L CB -0.872 41.174 42.059 -0.021 0.000 0.904 62 L HN 0.283 nan 8.230 nan 0.000 0.437 63 Y N -0.341 119.921 120.300 -0.063 0.000 2.468 63 Y HA 0.116 4.665 4.550 -0.001 0.000 0.268 63 Y C 2.127 177.917 175.900 -0.185 0.000 1.177 63 Y CA 0.185 58.229 58.100 -0.093 0.000 1.265 63 Y CB -0.395 38.034 38.460 -0.052 0.000 1.103 63 Y HN 0.269 nan 8.280 nan 0.000 0.522 64 R N 0.396 120.832 120.500 -0.107 0.000 2.211 64 R HA -0.187 4.152 4.340 -0.001 0.000 0.240 64 R C 1.167 177.437 176.300 -0.050 0.000 1.144 64 R CA 1.768 57.839 56.100 -0.049 0.000 0.992 64 R CB -0.374 29.819 30.300 -0.178 0.000 0.869 64 R HN 0.227 nan 8.270 nan 0.000 0.462 65 K N -0.159 120.169 120.400 -0.120 0.000 2.356 65 K HA 0.178 4.498 4.320 -0.001 0.000 0.195 65 K C 1.872 178.356 176.600 -0.193 0.000 1.037 65 K CA 0.667 56.877 56.287 -0.128 0.000 1.014 65 K CB 0.230 32.654 32.500 -0.127 0.000 0.815 65 K HN 0.204 nan 8.250 nan 0.000 0.507 66 M N 0.145 119.599 119.600 -0.244 0.000 2.466 66 M HA 0.079 4.558 4.480 -0.001 0.000 0.265 66 M C 1.878 177.747 176.300 -0.719 0.000 1.122 66 M CA 0.830 55.811 55.300 -0.531 0.000 1.157 66 M CB 0.027 32.375 32.600 -0.419 0.000 1.352 66 M HN 0.030 nan 8.290 nan 0.000 0.464 67 I N 0.892 121.226 120.570 -0.392 0.000 2.151 67 I HA -0.255 3.915 4.170 -0.001 0.000 0.243 67 I C -0.651 175.314 176.117 -0.254 0.000 1.080 67 I CA 1.773 62.874 61.300 -0.331 0.000 1.339 67 I CB -1.812 35.896 38.000 -0.487 0.000 1.039 67 I HN 0.155 nan 8.210 nan 0.000 0.409 68 P HA -0.107 nan 4.420 nan 0.000 0.216 68 P C 1.940 179.162 177.300 -0.130 0.000 1.153 68 P CA 1.148 64.194 63.100 -0.090 0.000 0.848 68 P CB 0.026 31.703 31.700 -0.039 0.000 0.787 69 V N -1.325 118.452 119.914 -0.229 0.000 2.358 69 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 69 V C 2.147 178.174 176.094 -0.113 0.000 1.047 69 V CA 1.698 63.879 62.300 -0.198 0.000 1.035 69 V CB -1.343 30.312 31.823 -0.281 0.000 0.658 69 V HN -0.030 nan 8.190 nan 0.000 0.452 70 F N 1.020 120.792 119.950 -0.297 0.000 2.146 70 F HA -0.005 4.522 4.527 -0.001 0.000 0.298 70 F C 2.498 178.103 175.800 -0.326 0.000 1.096 70 F CA 0.764 58.452 58.000 -0.520 0.000 1.275 70 F CB -1.567 36.931 39.000 -0.837 0.000 1.008 70 F HN 0.117 nan 8.300 nan 0.000 0.480 71 A N -0.021 122.785 122.820 -0.023 0.000 1.902 71 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 71 A C 2.119 179.700 177.584 -0.006 0.000 1.181 71 A CA 1.570 53.596 52.037 -0.017 0.000 0.623 71 A CB -0.602 18.381 19.000 -0.027 0.000 0.818 71 A HN 0.265 nan 8.150 nan 0.000 0.443 72 E N 0.445 120.637 120.200 -0.013 0.000 2.338 72 E HA -0.099 4.250 4.350 -0.001 0.000 0.197 72 E C 2.080 178.686 176.600 0.009 0.000 1.007 72 E CA 1.126 57.524 56.400 -0.005 0.000 0.849 72 E CB -0.320 29.371 29.700 -0.014 0.000 0.774 72 E HN 0.761 nan 8.360 nan 0.000 0.506 73 S N -0.829 114.882 115.700 0.019 0.000 2.603 73 S HA 0.151 4.620 4.470 -0.001 0.000 0.220 73 S C 1.493 176.124 174.600 0.052 0.000 0.967 73 S CA 0.664 58.889 58.200 0.042 0.000 0.920 73 S CB 0.237 63.477 63.200 0.067 0.000 0.773 73 S HN 0.264 nan 8.310 nan 0.000 0.529 74 G N -0.009 108.815 108.800 0.040 0.000 2.159 74 G HA2 0.029 3.988 3.960 -0.001 0.000 0.227 74 G HA3 0.029 3.988 3.960 -0.001 0.000 0.227 74 G C 0.126 175.061 174.900 0.058 0.000 0.986 74 G CA -0.158 44.967 45.100 0.041 0.000 0.651 74 G HN 1.205 nan 8.290 nan 0.000 0.523 75 A N -0.345 122.525 122.820 0.083 0.000 2.281 75 A HA 0.888 5.207 4.320 -0.001 0.000 0.329 75 A C 0.453 178.095 177.584 0.096 0.000 1.122 75 A CA -0.108 52.011 52.037 0.136 0.000 0.850 75 A CB 0.874 20.081 19.000 0.345 0.000 1.207 75 A HN 0.659 nan 8.150 nan 0.000 0.495 76 R N 0.380 120.941 120.500 0.103 0.000 2.410 76 R HA 0.560 4.899 4.340 -0.001 0.000 0.288 76 R C -1.544 174.809 176.300 0.089 0.000 1.051 76 R CA -0.195 55.939 56.100 0.057 0.000 1.021 76 R CB 0.803 31.115 30.300 0.020 0.000 1.032 76 R HN 0.456 nan 8.270 nan 0.000 0.481 77 V N 6.098 126.031 119.914 0.032 0.000 2.483 77 V HA 0.391 4.511 4.120 -0.001 0.000 0.297 77 V C -0.411 175.665 176.094 -0.031 0.000 1.027 77 V CA -0.832 61.481 62.300 0.022 0.000 0.855 77 V CB 1.745 33.557 31.823 -0.019 0.000 0.995 77 V HN 0.628 nan 8.190 nan 0.000 0.424 78 I N 4.218 124.765 120.570 -0.037 0.000 2.382 78 I HA 0.632 4.801 4.170 -0.001 0.000 0.285 78 I C 0.319 176.381 176.117 -0.092 0.000 1.007 78 I CA -0.379 60.889 61.300 -0.053 0.000 1.142 78 I CB 1.543 39.483 38.000 -0.099 0.000 1.289 78 I HN 0.727 nan 8.210 nan 0.000 0.453 79 A N 9.815 132.589 122.820 -0.076 0.000 2.536 79 A HA 0.723 5.043 4.320 -0.001 0.000 0.329 79 A C -2.594 175.010 177.584 0.033 0.000 1.321 79 A CA -1.250 50.742 52.037 -0.076 0.000 0.804 79 A CB 0.536 19.476 19.000 -0.099 0.000 1.126 79 A HN 0.368 nan 8.150 nan 0.000 0.480 80 P HA 0.449 nan 4.420 nan 0.000 0.281 80 P C -1.176 176.259 177.300 0.225 0.000 1.264 80 P CA -0.214 62.945 63.100 0.098 0.000 0.824 80 P CB 1.431 33.094 31.700 -0.061 0.000 1.092 81 D N 0.672 121.270 120.400 0.330 0.000 2.217 81 D HA 0.375 5.015 4.640 -0.001 0.000 0.243 81 D C -0.089 176.433 176.300 0.370 0.000 1.054 81 D CA -0.167 54.147 54.000 0.524 0.000 0.838 81 D CB 0.474 41.605 40.800 0.552 0.000 1.162 81 D HN 0.144 nan 8.370 nan 0.000 0.472 82 F N 0.981 121.306 119.950 0.624 0.000 2.450 82 F HA 0.197 4.723 4.527 -0.001 0.000 0.339 82 F C 0.994 177.029 175.800 0.392 0.000 1.146 82 F CA -0.377 57.804 58.000 0.302 0.000 1.267 82 F CB 0.304 39.452 39.000 0.247 0.000 1.178 82 F HN 0.188 nan 8.300 nan 0.000 0.585 83 F N 1.801 121.996 119.950 0.407 0.000 2.590 83 F HA 0.329 4.855 4.527 -0.001 0.000 0.389 83 F C 1.212 177.408 175.800 0.660 0.000 1.049 83 F CA 0.602 58.815 58.000 0.355 0.000 1.199 83 F CB -0.377 38.727 39.000 0.174 0.000 1.058 83 F HN 0.643 nan 8.300 nan 0.000 0.556 84 G N 2.060 111.215 108.800 0.592 0.000 2.184 84 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.206 84 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.206 84 G C -0.387 174.363 174.900 -0.249 0.000 0.995 84 G CA -0.600 44.613 45.100 0.188 0.000 0.651 84 G HN 0.451 nan 8.290 nan 0.000 0.511 85 F N -0.498 119.701 119.950 0.416 0.000 2.613 85 F HA 0.664 5.190 4.527 -0.001 0.000 0.314 85 F C 1.276 177.130 175.800 0.091 0.000 1.075 85 F CA 0.242 58.447 58.000 0.341 0.000 0.945 85 F CB 1.315 40.665 39.000 0.583 0.000 1.310 85 F HN 0.953 nan 8.300 nan 0.000 0.467 86 G N 1.936 110.677 108.800 -0.098 0.000 2.629 86 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.313 86 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.313 86 G C 0.536 175.150 174.900 -0.478 0.000 1.217 86 G CA 0.636 45.405 45.100 -0.552 0.000 0.994 86 G HN 0.683 nan 8.290 nan 0.000 0.549 87 K N 0.730 120.942 120.400 -0.313 0.000 2.455 87 K HA 0.415 4.734 4.320 -0.001 0.000 0.206 87 K C 0.305 176.973 176.600 0.114 0.000 1.027 87 K CA 0.195 56.304 56.287 -0.296 0.000 1.113 87 K CB 0.808 32.871 32.500 -0.729 0.000 0.850 87 K HN 0.271 nan 8.250 nan 0.000 0.503 88 S N 1.443 117.271 115.700 0.213 0.000 2.616 88 S HA 0.160 4.629 4.470 -0.001 0.000 0.277 88 S C -0.253 174.530 174.600 0.306 0.000 1.234 88 S CA -0.782 57.618 58.200 0.332 0.000 1.028 88 S CB 1.047 64.443 63.200 0.328 0.000 0.988 88 S HN 0.120 nan 8.310 nan 0.000 0.522 89 D N 2.033 122.631 120.400 0.330 0.000 2.449 89 D HA 0.101 4.741 4.640 -0.001 0.000 0.236 89 D C -0.185 176.255 176.300 0.233 0.000 1.149 89 D CA 0.648 54.768 54.000 0.200 0.000 0.878 89 D CB 0.340 41.195 40.800 0.092 0.000 1.198 89 D HN 0.332 nan 8.370 nan 0.000 0.446 90 K N 2.616 123.098 120.400 0.137 0.000 2.464 90 K HA 0.344 4.664 4.320 -0.001 0.000 0.252 90 K C -2.529 174.109 176.600 0.063 0.000 1.000 90 K CA -1.654 54.731 56.287 0.163 0.000 0.951 90 K CB 1.840 34.436 32.500 0.160 0.000 1.183 90 K HN 0.095 nan 8.250 nan 0.000 0.445 91 P HA -0.120 nan 4.420 nan 0.000 0.265 91 P C 1.045 178.327 177.300 -0.030 0.000 1.193 91 P CA -0.153 62.859 63.100 -0.146 0.000 0.765 91 P CB 0.740 32.139 31.700 -0.501 0.000 0.823 92 V N 0.037 119.901 119.914 -0.083 0.000 2.871 92 V HA 0.020 4.140 4.120 -0.001 0.000 0.256 92 V C 0.361 176.434 176.094 -0.034 0.000 1.082 92 V CA 1.284 63.547 62.300 -0.062 0.000 1.105 92 V CB -0.652 31.110 31.823 -0.102 0.000 0.713 92 V HN 0.298 nan 8.190 nan 0.000 0.473 93 D N 1.064 121.426 120.400 -0.062 0.000 2.232 93 D HA 0.247 4.886 4.640 -0.001 0.000 0.242 93 D C 0.679 176.991 176.300 0.020 0.000 1.093 93 D CA -0.160 53.811 54.000 -0.049 0.000 0.845 93 D CB 2.020 42.763 40.800 -0.095 0.000 1.124 93 D HN 0.400 nan 8.370 nan 0.000 0.467 94 E N 1.090 121.324 120.200 0.057 0.000 2.204 94 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 94 E C 0.890 177.541 176.600 0.086 0.000 0.990 94 E CA 0.873 57.347 56.400 0.123 0.000 0.821 94 E CB 0.220 29.931 29.700 0.019 0.000 0.750 94 E HN 0.511 nan 8.360 nan 0.000 0.477 95 E N 0.683 120.878 120.200 -0.008 0.000 2.418 95 E HA -0.131 4.219 4.350 -0.001 0.000 0.197 95 E C 1.056 177.575 176.600 -0.136 0.000 1.026 95 E CA 0.398 56.773 56.400 -0.041 0.000 0.862 95 E CB 0.120 29.796 29.700 -0.040 0.000 0.799 95 E HN 0.199 nan 8.360 nan 0.000 0.518 96 D N -0.163 120.073 120.400 -0.274 0.000 2.277 96 D HA -0.056 4.583 4.640 -0.001 0.000 0.208 96 D C -0.273 175.437 176.300 -0.983 0.000 0.962 96 D CA 0.676 54.323 54.000 -0.588 0.000 0.865 96 D CB 0.149 40.506 40.800 -0.738 0.000 0.939 96 D HN 0.185 nan 8.370 nan 0.000 0.510 97 Y N 0.885 120.840 120.300 -0.575 0.000 2.425 97 Y HA 0.259 4.808 4.550 -0.001 0.000 0.347 97 Y C 1.116 176.908 175.900 -0.179 0.000 0.976 97 Y CA -0.446 57.335 58.100 -0.532 0.000 1.190 97 Y CB 0.769 39.029 38.460 -0.333 0.000 1.136 97 Y HN -0.244 nan 8.280 nan 0.000 0.517 98 T N -1.413 113.206 114.554 0.109 0.000 2.864 98 T HA 0.289 4.638 4.350 -0.001 0.000 0.289 98 T C 0.427 175.380 174.700 0.421 0.000 1.082 98 T CA -0.715 61.545 62.100 0.267 0.000 1.009 98 T CB 0.867 69.876 68.868 0.235 0.000 1.234 98 T HN 0.379 nan 8.240 nan 0.000 0.526 99 F N 1.014 121.163 119.950 0.330 0.000 2.102 99 F HA 0.057 4.584 4.527 -0.001 0.000 0.298 99 F C 2.326 178.359 175.800 0.387 0.000 1.105 99 F CA 1.649 59.889 58.000 0.401 0.000 1.239 99 F CB -0.242 38.977 39.000 0.365 0.000 0.991 99 F HN 0.754 nan 8.300 nan 0.000 0.474 100 E N -0.832 119.617 120.200 0.415 0.000 2.274 100 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 100 E C 1.975 178.757 176.600 0.304 0.000 0.996 100 E CA 0.767 57.346 56.400 0.298 0.000 0.840 100 E CB -0.379 29.505 29.700 0.306 0.000 0.772 100 E HN 0.515 nan 8.360 nan 0.000 0.491 101 F N 1.339 121.400 119.950 0.185 0.000 2.102 101 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 101 F C 2.181 178.125 175.800 0.239 0.000 1.105 101 F CA 1.657 59.771 58.000 0.189 0.000 1.239 101 F CB 0.023 39.024 39.000 0.001 0.000 0.991 101 F HN 0.066 nan 8.300 nan 0.000 0.474 102 H N -0.393 118.865 119.070 0.314 0.000 2.436 102 H HA 0.030 4.585 4.556 -0.001 0.000 0.294 102 H C 2.404 177.881 175.328 0.247 0.000 1.048 102 H CA 1.319 57.520 56.048 0.254 0.000 1.353 102 H CB -0.319 29.502 29.762 0.099 0.000 1.414 102 H HN 0.298 nan 8.280 nan 0.000 0.536 103 R N 1.108 121.714 120.500 0.178 0.000 2.073 103 R HA -0.063 4.276 4.340 -0.001 0.000 0.229 103 R C 1.626 178.006 176.300 0.133 0.000 1.120 103 R CA 1.265 57.407 56.100 0.070 0.000 0.967 103 R CB 0.023 30.247 30.300 -0.126 0.000 0.862 103 R HN 0.339 nan 8.270 nan 0.000 0.436 104 N N -0.346 118.469 118.700 0.192 0.000 2.309 104 N HA -0.169 4.570 4.740 -0.001 0.000 0.182 104 N C 1.466 177.128 175.510 0.253 0.000 1.018 104 N CA 0.874 54.057 53.050 0.222 0.000 0.876 104 N CB -0.146 38.502 38.487 0.268 0.000 0.972 104 N HN 0.167 nan 8.380 nan 0.000 0.434 105 F N 1.764 121.738 119.950 0.040 0.000 2.186 105 F HA -0.014 4.512 4.527 -0.001 0.000 0.299 105 F C 1.649 177.377 175.800 -0.120 0.000 1.090 105 F CA 1.006 58.865 58.000 -0.235 0.000 1.307 105 F CB -0.310 38.389 39.000 -0.501 0.000 1.019 105 F HN -0.066 nan 8.300 nan 0.000 0.489 106 L N -0.208 120.803 121.223 -0.353 0.000 2.093 106 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 106 L C 2.494 179.202 176.870 -0.271 0.000 1.085 106 L CA 1.024 55.600 54.840 -0.441 0.000 0.755 106 L CB -0.670 41.317 42.059 -0.120 0.000 0.904 106 L HN 0.212 nan 8.230 nan 0.000 0.435 107 L N -0.642 120.517 121.223 -0.106 0.000 2.093 107 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 107 L C 2.850 179.679 176.870 -0.068 0.000 1.085 107 L CA 0.976 55.789 54.840 -0.044 0.000 0.755 107 L CB -0.687 41.386 42.059 0.024 0.000 0.904 107 L HN 0.228 nan 8.230 nan 0.000 0.435 108 A N 0.195 122.979 122.820 -0.060 0.000 1.877 108 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 108 A C 2.226 179.733 177.584 -0.129 0.000 1.186 108 A CA 1.646 53.670 52.037 -0.022 0.000 0.620 108 A CB -0.696 18.377 19.000 0.122 0.000 0.822 108 A HN 0.324 nan 8.150 nan 0.000 0.443 109 L N -0.019 121.019 121.223 -0.309 0.000 2.012 109 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 109 L C 2.268 178.960 176.870 -0.296 0.000 1.073 109 L CA 1.909 56.515 54.840 -0.389 0.000 0.748 109 L CB -0.348 41.310 42.059 -0.669 0.000 0.891 109 L HN 0.441 nan 8.230 nan 0.000 0.431 110 I N -0.569 119.850 120.570 -0.253 0.000 2.226 110 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 110 I C 2.388 178.414 176.117 -0.153 0.000 1.100 110 I CA 1.648 62.828 61.300 -0.200 0.000 1.374 110 I CB -0.339 37.573 38.000 -0.147 0.000 1.057 110 I HN 0.392 nan 8.210 nan 0.000 0.413 111 E N 0.109 120.243 120.200 -0.110 0.000 2.107 111 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 111 E C 2.186 178.743 176.600 -0.072 0.000 0.982 111 E CA 0.593 56.948 56.400 -0.074 0.000 0.809 111 E CB -0.045 29.632 29.700 -0.039 0.000 0.756 111 E HN 0.216 nan 8.360 nan 0.000 0.459 112 R N 1.275 121.728 120.500 -0.079 0.000 2.081 112 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 112 R C 1.888 178.139 176.300 -0.081 0.000 1.131 112 R CA 1.329 57.392 56.100 -0.063 0.000 0.960 112 R CB -0.306 29.957 30.300 -0.060 0.000 0.856 112 R HN 0.150 nan 8.270 nan 0.000 0.436 113 L N -0.264 120.880 121.223 -0.132 0.000 2.529 113 L HA 0.136 4.475 4.340 -0.001 0.000 0.223 113 L C 0.118 176.920 176.870 -0.113 0.000 1.113 113 L CA 0.437 55.197 54.840 -0.133 0.000 0.861 113 L CB -0.306 41.628 42.059 -0.209 0.000 1.012 113 L HN 0.298 nan 8.230 nan 0.000 0.461 114 D N 1.209 121.542 120.400 -0.112 0.000 2.737 114 D HA -0.200 4.440 4.640 -0.001 0.000 0.238 114 D C -0.325 175.898 176.300 -0.129 0.000 1.157 114 D CA 0.357 54.295 54.000 -0.104 0.000 0.694 114 D CB -0.853 39.902 40.800 -0.074 0.000 1.021 114 D HN 0.150 nan 8.370 nan 0.000 0.420 115 L N 1.180 122.300 121.223 -0.171 0.000 2.319 115 L HA 0.489 4.828 4.340 -0.001 0.000 0.280 115 L C 1.268 177.990 176.870 -0.248 0.000 1.099 115 L CA -0.054 54.663 54.840 -0.204 0.000 0.828 115 L CB 0.997 42.912 42.059 -0.240 0.000 1.150 115 L HN 0.119 nan 8.230 nan 0.000 0.442 116 R N 2.342 122.709 120.500 -0.221 0.000 2.855 116 R HA 0.392 4.731 4.340 -0.001 0.000 0.266 116 R C -0.581 175.586 176.300 -0.221 0.000 1.034 116 R CA -1.164 54.798 56.100 -0.230 0.000 0.944 116 R CB 1.425 31.631 30.300 -0.157 0.000 1.219 116 R HN 0.595 nan 8.270 nan 0.000 0.474 117 N N 0.733 119.307 118.700 -0.210 0.000 2.727 117 N HA -0.176 4.564 4.740 -0.001 0.000 0.251 117 N C -0.898 174.459 175.510 -0.255 0.000 1.040 117 N CA 0.832 53.766 53.050 -0.194 0.000 0.712 117 N CB -1.187 37.203 38.487 -0.161 0.000 0.912 117 N HN 0.473 nan 8.380 nan 0.000 0.545 118 I N 0.479 120.872 120.570 -0.295 0.000 2.395 118 I HA 0.105 4.275 4.170 -0.001 0.000 0.289 118 I C 0.727 176.712 176.117 -0.221 0.000 1.023 118 I CA 0.008 61.119 61.300 -0.315 0.000 1.350 118 I CB 1.177 38.884 38.000 -0.489 0.000 1.409 118 I HN -0.065 nan 8.210 nan 0.000 0.507 119 T N 7.468 121.800 114.554 -0.371 0.000 3.042 119 T HA 0.277 4.627 4.350 -0.001 0.000 0.356 119 T C -0.201 174.404 174.700 -0.158 0.000 1.233 119 T CA -0.426 61.439 62.100 -0.391 0.000 1.038 119 T CB 0.167 68.412 68.868 -1.038 0.000 1.089 119 T HN 0.186 nan 8.240 nan 0.000 0.531 120 L N 5.405 126.667 121.223 0.064 0.000 2.500 120 L HA 0.243 4.582 4.340 -0.001 0.000 0.272 120 L C -0.373 176.558 176.870 0.101 0.000 1.149 120 L CA 0.438 55.348 54.840 0.117 0.000 0.897 120 L CB 0.260 42.439 42.059 0.199 0.000 1.178 120 L HN 0.335 nan 8.230 nan 0.000 0.473 121 V N 6.733 126.703 119.914 0.093 0.000 2.313 121 V HA 0.518 4.638 4.120 -0.001 0.000 0.278 121 V C -0.106 176.077 176.094 0.149 0.000 1.017 121 V CA -0.424 61.971 62.300 0.159 0.000 0.823 121 V CB 1.357 33.311 31.823 0.217 0.000 1.010 121 V HN 0.628 nan 8.190 nan 0.000 0.443 122 V N 2.318 122.315 119.914 0.138 0.000 3.126 122 V HA 0.901 5.020 4.120 -0.001 0.000 0.314 122 V C -0.877 175.254 176.094 0.062 0.000 1.138 122 V CA -0.572 61.790 62.300 0.103 0.000 1.034 122 V CB 2.178 34.005 31.823 0.007 0.000 1.075 122 V HN 0.815 nan 8.190 nan 0.000 0.442 123 Q N 0.890 120.681 119.800 -0.015 0.000 2.541 123 Q HA 0.253 4.592 4.340 -0.001 0.000 0.259 123 Q C -0.558 175.267 176.000 -0.293 0.000 0.974 123 Q CA 0.534 56.253 55.803 -0.141 0.000 0.955 123 Q CB 2.252 30.942 28.738 -0.080 0.000 1.517 123 Q HN 1.230 nan 8.270 nan 0.000 0.412 124 D N 1.599 121.692 120.400 -0.512 0.000 3.685 124 D HA -0.288 4.352 4.640 -0.001 0.000 0.152 124 D C 0.171 175.608 176.300 -1.437 0.000 0.966 124 D CA 2.664 56.159 54.000 -0.842 0.000 1.085 124 D CB -1.129 39.441 40.800 -0.384 0.000 0.521 124 D HN 0.674 nan 8.370 nan 0.000 0.543 125 W N 0.342 121.022 121.300 -1.033 0.000 2.425 125 W HA 0.158 4.817 4.660 -0.001 0.000 0.277 125 W C 2.458 178.697 176.519 -0.467 0.000 1.231 125 W CA 0.968 57.778 57.345 -0.891 0.000 1.248 125 W CB -0.488 28.301 29.460 -1.117 0.000 1.117 125 W HN 0.417 nan 8.180 nan 0.000 0.568 126 G N -0.228 108.525 108.800 -0.077 0.000 2.448 126 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.219 126 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.219 126 G C 1.669 176.586 174.900 0.030 0.000 1.127 126 G CA 1.130 46.296 45.100 0.110 0.000 0.766 126 G HN 0.396 nan 8.290 nan 0.000 0.552 127 G N 0.213 108.922 108.800 -0.151 0.000 2.441 127 G HA2 0.077 4.036 3.960 -0.001 0.000 0.212 127 G HA3 0.077 4.036 3.960 -0.001 0.000 0.212 127 G C 1.497 176.413 174.900 0.028 0.000 1.164 127 G CA 0.329 45.359 45.100 -0.115 0.000 0.811 127 G HN 0.218 nan 8.290 nan 0.000 0.535 128 F N 1.125 120.982 119.950 -0.155 0.000 2.120 128 F HA 0.016 4.543 4.527 -0.001 0.000 0.300 128 F C 2.485 178.377 175.800 0.153 0.000 1.095 128 F CA 0.504 58.413 58.000 -0.151 0.000 1.249 128 F CB -0.972 37.692 39.000 -0.559 0.000 0.995 128 F HN 0.058 nan 8.300 nan 0.000 0.480 129 L N -1.053 120.390 121.223 0.368 0.000 2.130 129 L HA 0.087 4.427 4.340 -0.001 0.000 0.200 129 L C 2.823 179.801 176.870 0.180 0.000 1.075 129 L CA 1.084 56.069 54.840 0.241 0.000 0.768 129 L CB -1.402 40.775 42.059 0.196 0.000 0.933 129 L HN 0.153 nan 8.230 nan 0.000 0.451 130 G N 0.433 109.330 108.800 0.162 0.000 2.469 130 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.220 130 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.220 130 G C 1.546 176.490 174.900 0.073 0.000 1.136 130 G CA 0.714 45.876 45.100 0.104 0.000 0.759 130 G HN 0.244 nan 8.290 nan 0.000 0.562 131 L N 1.361 122.648 121.223 0.107 0.000 2.549 131 L HA 0.015 4.354 4.340 -0.001 0.000 0.229 131 L C 2.679 179.720 176.870 0.284 0.000 1.158 131 L CA 1.309 56.278 54.840 0.214 0.000 0.842 131 L CB -0.305 41.796 42.059 0.070 0.000 0.952 131 L HN 0.418 nan 8.230 nan 0.000 0.452 132 T N -4.619 110.027 114.554 0.153 0.000 3.069 132 T HA 0.189 4.538 4.350 -0.001 0.000 0.252 132 T C 1.523 176.175 174.700 -0.080 0.000 1.053 132 T CA -0.138 62.016 62.100 0.090 0.000 0.964 132 T CB 0.118 69.139 68.868 0.254 0.000 1.005 132 T HN 0.170 nan 8.240 nan 0.000 0.532 133 L N 0.560 121.684 121.223 -0.165 0.000 2.102 133 L HA 0.193 4.533 4.340 -0.001 0.000 0.202 133 L C -0.500 176.023 176.870 -0.579 0.000 1.076 133 L CA 0.456 55.140 54.840 -0.259 0.000 0.761 133 L CB -1.413 40.559 42.059 -0.145 0.000 0.921 133 L HN 0.128 nan 8.230 nan 0.000 0.444 134 P HA -0.228 nan 4.420 nan 0.000 0.217 134 P C 1.808 178.487 177.300 -1.035 0.000 1.151 134 P CA 1.682 63.975 63.100 -1.346 0.000 0.849 134 P CB -0.172 30.684 31.700 -1.406 0.000 0.787 135 M N -2.785 116.082 119.600 -1.222 0.000 2.549 135 M HA 0.088 4.567 4.480 -0.001 0.000 0.260 135 M C 1.741 177.863 176.300 -0.296 0.000 1.076 135 M CA 1.971 56.779 55.300 -0.820 0.000 1.090 135 M CB -0.673 31.555 32.600 -0.619 0.000 1.418 135 M HN -0.191 nan 8.290 nan 0.000 0.486 136 A N -0.206 122.475 122.820 -0.233 0.000 2.132 136 A HA 0.037 4.356 4.320 -0.001 0.000 0.213 136 A C 0.486 178.062 177.584 -0.014 0.000 1.154 136 A CA 0.798 52.789 52.037 -0.077 0.000 0.753 136 A CB 0.120 19.096 19.000 -0.040 0.000 0.826 136 A HN 0.599 nan 8.150 nan 0.000 0.469 137 D N -2.120 118.283 120.400 0.005 0.000 2.914 137 D HA 0.159 4.799 4.640 -0.001 0.000 0.236 137 D C -2.550 173.854 176.300 0.173 0.000 1.405 137 D CA -0.753 53.299 54.000 0.087 0.000 0.900 137 D CB 0.610 41.476 40.800 0.110 0.000 1.518 137 D HN -0.081 nan 8.370 nan 0.000 0.548 138 P HA -0.157 nan 4.420 nan 0.000 0.216 138 P C 1.530 178.980 177.300 0.251 0.000 1.150 138 P CA 1.252 64.491 63.100 0.231 0.000 0.843 138 P CB 0.200 32.047 31.700 0.245 0.000 0.787 139 S N -0.693 115.094 115.700 0.145 0.000 2.442 139 S HA -0.116 4.353 4.470 -0.001 0.000 0.236 139 S C 1.844 176.467 174.600 0.037 0.000 1.007 139 S CA 0.768 59.014 58.200 0.077 0.000 0.965 139 S CB -0.825 62.394 63.200 0.032 0.000 0.773 139 S HN 0.162 nan 8.310 nan 0.000 0.504 140 R N -0.363 120.157 120.500 0.034 0.000 2.275 140 R HA 0.279 4.618 4.340 -0.001 0.000 0.199 140 R C -0.656 175.403 176.300 -0.402 0.000 0.989 140 R CA 0.271 56.240 56.100 -0.218 0.000 1.016 140 R CB 0.011 30.088 30.300 -0.371 0.000 0.918 140 R HN 0.410 nan 8.270 nan 0.000 0.473 141 F N 0.140 120.112 119.950 0.036 0.000 2.436 141 F HA 0.309 4.835 4.527 -0.001 0.000 0.340 141 F C 1.209 177.085 175.800 0.127 0.000 1.113 141 F CA -0.713 57.346 58.000 0.098 0.000 1.022 141 F CB 1.716 40.827 39.000 0.185 0.000 1.128 141 F HN -0.316 nan 8.300 nan 0.000 0.466 142 K N 2.036 122.557 120.400 0.202 0.000 2.312 142 K HA 0.354 4.674 4.320 -0.001 0.000 0.206 142 K C 0.361 177.036 176.600 0.125 0.000 1.121 142 K CA 0.305 56.623 56.287 0.051 0.000 0.923 142 K CB 0.664 33.096 32.500 -0.113 0.000 1.162 142 K HN 0.641 nan 8.250 nan 0.000 0.478 143 R N -0.232 120.353 120.500 0.141 0.000 2.950 143 R HA 0.529 4.868 4.340 -0.001 0.000 0.253 143 R C -1.605 174.905 176.300 0.350 0.000 1.168 143 R CA -0.994 55.207 56.100 0.169 0.000 1.014 143 R CB 1.511 31.516 30.300 -0.492 0.000 1.228 143 R HN 0.064 nan 8.270 nan 0.000 0.487 144 L N 0.663 122.119 121.223 0.389 0.000 2.543 144 L HA 0.506 4.845 4.340 -0.001 0.000 0.265 144 L C -1.834 175.260 176.870 0.373 0.000 0.945 144 L CA -0.161 54.843 54.840 0.273 0.000 0.869 144 L CB 1.932 44.014 42.059 0.039 0.000 1.294 144 L HN 0.557 nan 8.230 nan 0.000 0.405 145 I N 6.433 127.175 120.570 0.286 0.000 2.390 145 I HA 0.454 4.624 4.170 -0.001 0.000 0.283 145 I C -0.656 175.560 176.117 0.164 0.000 1.016 145 I CA -0.379 61.113 61.300 0.319 0.000 1.151 145 I CB 1.674 39.897 38.000 0.371 0.000 1.293 145 I HN 0.576 nan 8.210 nan 0.000 0.458 146 I N 7.305 127.917 120.570 0.071 0.000 2.354 146 I HA 0.511 4.680 4.170 -0.001 0.000 0.292 146 I C -0.920 175.166 176.117 -0.052 0.000 0.989 146 I CA -0.400 60.869 61.300 -0.051 0.000 1.188 146 I CB 0.996 38.879 38.000 -0.195 0.000 1.342 146 I HN 0.586 nan 8.210 nan 0.000 0.457 147 M N 5.589 125.158 119.600 -0.053 0.000 2.528 147 M HA 0.380 4.860 4.480 -0.001 0.000 0.321 147 M C -0.170 176.039 176.300 -0.151 0.000 1.153 147 M CA -0.784 54.471 55.300 -0.076 0.000 0.951 147 M CB 1.701 34.291 32.600 -0.017 0.000 1.705 147 M HN 0.478 nan 8.290 nan 0.000 0.451 148 N N 2.134 120.730 118.700 -0.172 0.000 2.998 148 N HA -0.019 4.721 4.740 -0.001 0.000 0.310 148 N C -1.121 174.250 175.510 -0.232 0.000 1.111 148 N CA 0.851 53.783 53.050 -0.197 0.000 0.815 148 N CB -0.518 37.866 38.487 -0.172 0.000 0.986 148 N HN 0.768 nan 8.380 nan 0.000 0.616 149 A N -0.352 122.329 122.820 -0.232 0.000 2.540 149 A HA 0.828 5.147 4.320 -0.001 0.000 0.291 149 A C -0.313 177.138 177.584 -0.222 0.000 1.083 149 A CA -0.278 51.635 52.037 -0.206 0.000 0.650 149 A CB 0.627 19.459 19.000 -0.279 0.000 1.292 149 A HN 1.008 nan 8.150 nan 0.000 0.435 150 C N -1.682 117.539 119.300 -0.132 0.000 3.188 150 C HA 0.835 5.294 4.460 -0.001 0.000 0.375 150 C C -1.476 173.229 174.990 -0.475 0.000 2.362 150 C CA -0.853 57.807 59.018 -0.596 0.000 1.150 150 C CB -0.011 26.990 27.740 -1.233 0.000 2.728 150 C HN 0.990 nan 8.230 nan 0.000 0.419 151 L N 1.358 122.128 121.223 -0.755 0.000 2.329 151 L HA 0.535 4.874 4.340 -0.001 0.000 0.279 151 L C 0.155 176.811 176.870 -0.356 0.000 1.014 151 L CA -0.530 54.101 54.840 -0.349 0.000 0.814 151 L CB 1.725 43.735 42.059 -0.082 0.000 1.257 151 L HN 0.582 nan 8.230 nan 0.000 0.424 152 M N 2.680 122.052 119.600 -0.381 0.000 3.706 152 M HA 0.116 4.595 4.480 -0.001 0.000 0.204 152 M C 0.351 176.528 176.300 -0.204 0.000 1.455 152 M CA 0.270 55.339 55.300 -0.384 0.000 1.659 152 M CB -0.767 31.549 32.600 -0.473 0.000 1.076 152 M HN 0.615 nan 8.290 nan 0.000 0.577 153 T N 0.076 114.588 114.554 -0.071 0.000 2.852 153 T HA 0.258 4.608 4.350 -0.001 0.000 0.281 153 T C 0.024 174.698 174.700 -0.044 0.000 0.993 153 T CA -0.694 61.390 62.100 -0.026 0.000 0.933 153 T CB 1.040 69.947 68.868 0.064 0.000 1.187 153 T HN 0.641 nan 8.240 nan 0.000 0.559 154 D N 0.899 121.275 120.400 -0.040 0.000 2.344 154 D HA 0.164 4.803 4.640 -0.001 0.000 0.244 154 D C -1.969 174.296 176.300 -0.058 0.000 1.134 154 D CA -1.456 52.513 54.000 -0.051 0.000 0.930 154 D CB 0.810 41.586 40.800 -0.041 0.000 1.175 154 D HN 0.219 nan 8.370 nan 0.000 0.437 155 P HA -0.113 nan 4.420 nan 0.000 0.218 155 P C 1.619 178.871 177.300 -0.080 0.000 1.149 155 P CA 0.581 63.632 63.100 -0.082 0.000 0.817 155 P CB 0.206 31.859 31.700 -0.079 0.000 0.785 156 V N -0.698 119.179 119.914 -0.063 0.000 2.323 156 V HA -0.206 3.913 4.120 -0.001 0.000 0.244 156 V C 2.291 178.345 176.094 -0.067 0.000 1.041 156 V CA 2.446 64.712 62.300 -0.058 0.000 1.025 156 V CB -1.909 29.889 31.823 -0.041 0.000 0.656 156 V HN 0.153 nan 8.190 nan 0.000 0.451 157 T N -0.855 113.662 114.554 -0.062 0.000 2.746 157 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 157 T C 0.886 175.517 174.700 -0.116 0.000 1.039 157 T CA 1.181 63.244 62.100 -0.062 0.000 1.142 157 T CB -0.123 68.726 68.868 -0.033 0.000 0.866 157 T HN 0.373 nan 8.240 nan 0.000 0.444 158 Q N 0.023 119.722 119.800 -0.168 0.000 3.147 158 Q HA 0.188 4.528 4.340 -0.001 0.000 0.224 158 Q C -2.234 173.576 176.000 -0.318 0.000 0.901 158 Q CA -1.411 54.182 55.803 -0.350 0.000 0.729 158 Q CB 1.991 30.361 28.738 -0.614 0.000 1.363 158 Q HN 0.243 nan 8.270 nan 0.000 0.467 159 P HA -0.162 nan 4.420 nan 0.000 0.221 159 P C 0.948 178.165 177.300 -0.137 0.000 1.145 159 P CA 1.145 64.154 63.100 -0.152 0.000 0.795 159 P CB 0.367 32.000 31.700 -0.112 0.000 0.775 160 A N -0.578 122.111 122.820 -0.219 0.000 2.014 160 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 160 A C 1.528 179.238 177.584 0.210 0.000 1.163 160 A CA 0.905 52.898 52.037 -0.072 0.000 0.652 160 A CB -1.311 17.602 19.000 -0.145 0.000 0.808 160 A HN 0.062 nan 8.150 nan 0.000 0.449 161 F N -0.100 119.865 119.950 0.026 0.000 2.731 161 F HA 0.248 4.775 4.527 -0.001 0.000 0.304 161 F C 1.639 177.373 175.800 -0.109 0.000 1.133 161 F CA 0.049 58.087 58.000 0.063 0.000 1.380 161 F CB -0.507 38.465 39.000 -0.048 0.000 1.079 161 F HN 0.137 nan 8.300 nan 0.000 0.550 162 S N -1.087 114.565 115.700 -0.081 0.000 2.691 162 S HA 0.270 4.739 4.470 -0.001 0.000 0.258 162 S C 2.072 176.436 174.600 -0.394 0.000 1.078 162 S CA 0.362 58.353 58.200 -0.348 0.000 1.000 162 S CB 0.113 63.191 63.200 -0.203 0.000 0.942 162 S HN 0.184 nan 8.310 nan 0.000 0.521 163 A N 1.974 124.686 122.820 -0.180 0.000 1.940 163 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 163 A C 1.830 179.360 177.584 -0.090 0.000 1.176 163 A CA 1.810 53.788 52.037 -0.098 0.000 0.631 163 A CB -1.071 17.927 19.000 -0.004 0.000 0.814 163 A HN 0.657 nan 8.150 nan 0.000 0.446 164 F N -0.420 119.511 119.950 -0.032 0.000 2.333 164 F HA -0.034 4.493 4.527 -0.001 0.000 0.300 164 F C 1.673 177.481 175.800 0.013 0.000 1.083 164 F CA 0.936 58.925 58.000 -0.018 0.000 1.395 164 F CB -1.102 37.867 39.000 -0.052 0.000 1.056 164 F HN -0.025 nan 8.300 nan 0.000 0.529 165 V N 1.411 120.928 119.914 -0.662 0.000 2.287 165 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 165 V C 2.671 178.822 176.094 0.096 0.000 1.053 165 V CA 2.667 64.774 62.300 -0.322 0.000 1.027 165 V CB -1.255 30.286 31.823 -0.470 0.000 0.646 165 V HN 0.686 nan 8.190 nan 0.000 0.447 166 T N -2.972 111.584 114.554 0.004 0.000 2.939 166 T HA 0.064 4.413 4.350 -0.001 0.000 0.254 166 T C 0.832 175.579 174.700 0.079 0.000 1.041 166 T CA 0.341 62.474 62.100 0.054 0.000 1.142 166 T CB 0.079 68.954 68.868 0.011 0.000 0.874 166 T HN 0.471 nan 8.240 nan 0.000 0.452 167 Q N 1.649 121.493 119.800 0.074 0.000 2.375 167 Q HA 0.488 4.827 4.340 -0.001 0.000 0.271 167 Q C -2.817 173.256 176.000 0.122 0.000 1.074 167 Q CA -2.482 53.372 55.803 0.086 0.000 0.808 167 Q CB 2.720 31.491 28.738 0.055 0.000 1.327 167 Q HN 0.254 nan 8.270 nan 0.000 0.441 168 P HA 0.160 nan 4.420 nan 0.000 0.278 168 P C -0.289 177.079 177.300 0.113 0.000 1.266 168 P CA -0.120 63.038 63.100 0.097 0.000 0.807 168 P CB 0.914 32.664 31.700 0.084 0.000 1.094 169 A N 1.227 124.098 122.820 0.084 0.000 2.024 169 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 169 A C 1.358 179.006 177.584 0.108 0.000 1.164 169 A CA 1.997 54.081 52.037 0.078 0.000 0.643 169 A CB -1.205 17.819 19.000 0.040 0.000 0.806 169 A HN 0.684 nan 8.150 nan 0.000 0.451 170 D N -1.263 119.210 120.400 0.121 0.000 2.342 170 D HA 0.235 4.874 4.640 -0.001 0.000 0.221 170 D C 0.983 177.452 176.300 0.281 0.000 1.101 170 D CA 0.696 54.795 54.000 0.165 0.000 0.837 170 D CB -0.381 40.471 40.800 0.088 0.000 0.938 170 D HN 0.263 nan 8.370 nan 0.000 0.508 171 G N 0.440 109.394 108.800 0.256 0.000 3.380 171 G HA2 0.117 4.077 3.960 -0.001 0.000 0.188 171 G HA3 0.117 4.077 3.960 -0.001 0.000 0.188 171 G C 0.522 175.584 174.900 0.270 0.000 1.892 171 G CA -0.358 44.906 45.100 0.273 0.000 0.912 171 G HN 0.122 nan 8.290 nan 0.000 0.609 172 F N 1.573 121.596 119.950 0.122 0.000 2.269 172 F HA -0.016 4.511 4.527 -0.001 0.000 0.301 172 F C 2.791 178.717 175.800 0.209 0.000 1.082 172 F CA 2.055 60.130 58.000 0.124 0.000 1.360 172 F CB -0.248 38.887 39.000 0.226 0.000 1.041 172 F HN 0.204 nan 8.300 nan 0.000 0.512 173 T N 0.315 114.954 114.554 0.141 0.000 2.708 173 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 173 T C 2.244 176.997 174.700 0.088 0.000 1.037 173 T CA 1.447 63.589 62.100 0.069 0.000 1.146 173 T CB -0.728 68.211 68.868 0.118 0.000 0.865 173 T HN 0.350 nan 8.240 nan 0.000 0.435 174 A N 0.055 122.996 122.820 0.202 0.000 1.968 174 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 174 A C 2.054 179.902 177.584 0.440 0.000 1.169 174 A CA 1.114 53.359 52.037 0.347 0.000 0.638 174 A CB -0.849 18.415 19.000 0.440 0.000 0.812 174 A HN 0.554 nan 8.150 nan 0.000 0.446 175 Y N 0.630 120.947 120.300 0.027 0.000 2.089 175 Y HA -0.220 4.330 4.550 -0.001 0.000 0.282 175 Y C 2.445 178.260 175.900 -0.142 0.000 1.139 175 Y CA 2.450 60.371 58.100 -0.297 0.000 1.123 175 Y CB -0.298 37.769 38.460 -0.656 0.000 0.980 175 Y HN 0.297 nan 8.280 nan 0.000 0.493 176 K N -1.054 119.189 120.400 -0.262 0.000 2.063 176 K HA -0.302 4.017 4.320 -0.001 0.000 0.208 176 K C 2.196 178.746 176.600 -0.082 0.000 1.048 176 K CA 1.848 57.964 56.287 -0.285 0.000 0.928 176 K CB -0.744 31.431 32.500 -0.542 0.000 0.713 176 K HN 0.503 nan 8.250 nan 0.000 0.442 177 Y N 1.785 122.039 120.300 -0.077 0.000 2.181 177 Y HA -0.218 4.332 4.550 -0.001 0.000 0.288 177 Y C 1.470 177.386 175.900 0.026 0.000 1.146 177 Y CA 2.028 60.126 58.100 -0.003 0.000 1.164 177 Y CB -0.169 38.316 38.460 0.040 0.000 0.982 177 Y HN 0.200 nan 8.280 nan 0.000 0.515 178 D N 0.030 120.485 120.400 0.091 0.000 2.218 178 D HA -0.136 4.503 4.640 -0.001 0.000 0.204 178 D C 2.024 178.255 176.300 -0.115 0.000 0.976 178 D CA 1.432 55.490 54.000 0.096 0.000 0.853 178 D CB -0.121 40.990 40.800 0.519 0.000 0.939 178 D HN 0.434 nan 8.370 nan 0.000 0.481 179 L N -0.176 120.901 121.223 -0.242 0.000 2.200 179 L HA 0.010 4.350 4.340 -0.001 0.000 0.200 179 L C 2.271 178.983 176.870 -0.263 0.000 1.072 179 L CA 0.390 55.011 54.840 -0.365 0.000 0.787 179 L CB -0.168 41.612 42.059 -0.466 0.000 0.957 179 L HN -0.030 nan 8.230 nan 0.000 0.459 180 V N -3.951 115.840 119.914 -0.205 0.000 3.541 180 V HA 0.001 4.121 4.120 -0.001 0.000 0.267 180 V C 2.014 178.008 176.094 -0.167 0.000 1.213 180 V CA 1.291 63.499 62.300 -0.153 0.000 1.149 180 V CB -0.596 31.182 31.823 -0.076 0.000 0.822 180 V HN 0.555 nan 8.190 nan 0.000 0.462 181 T N -2.601 111.797 114.554 -0.260 0.000 3.034 181 T HA 0.334 4.683 4.350 -0.001 0.000 0.248 181 T C -1.012 173.562 174.700 -0.209 0.000 1.040 181 T CA -0.092 61.852 62.100 -0.260 0.000 1.107 181 T CB -1.138 67.474 68.868 -0.427 0.000 0.932 181 T HN 0.496 nan 8.240 nan 0.000 0.474 182 P HA 0.363 nan 4.420 nan 0.000 0.268 182 P C 0.506 177.745 177.300 -0.101 0.000 1.205 182 P CA 0.020 63.038 63.100 -0.138 0.000 0.771 182 P CB 0.929 32.556 31.700 -0.123 0.000 0.858 183 S N 0.375 116.034 115.700 -0.068 0.000 2.387 183 S HA -0.098 4.372 4.470 -0.001 0.000 0.226 183 S C 0.742 175.312 174.600 -0.050 0.000 1.026 183 S CA 1.135 59.303 58.200 -0.053 0.000 0.972 183 S CB -0.287 62.893 63.200 -0.034 0.000 0.814 183 S HN 0.646 nan 8.310 nan 0.000 0.477 184 D N 1.033 121.405 120.400 -0.046 0.000 2.460 184 D HA 0.295 4.934 4.640 -0.001 0.000 0.268 184 D C -0.915 175.357 176.300 -0.047 0.000 1.153 184 D CA -0.479 53.498 54.000 -0.039 0.000 0.929 184 D CB 0.144 40.931 40.800 -0.022 0.000 1.015 184 D HN -0.050 nan 8.370 nan 0.000 0.502 185 L N 3.355 124.533 121.223 -0.076 0.000 2.385 185 L HA 0.369 4.708 4.340 -0.001 0.000 0.281 185 L C -0.358 176.470 176.870 -0.071 0.000 1.106 185 L CA 0.312 55.093 54.840 -0.098 0.000 0.856 185 L CB 0.138 42.092 42.059 -0.175 0.000 1.186 185 L HN 0.252 nan 8.230 nan 0.000 0.453 186 R N 6.117 126.606 120.500 -0.019 0.000 2.278 186 R HA 0.251 4.591 4.340 -0.001 0.000 0.322 186 R C 0.842 177.185 176.300 0.071 0.000 1.058 186 R CA -0.453 55.660 56.100 0.021 0.000 0.991 186 R CB 0.756 31.078 30.300 0.037 0.000 1.140 186 R HN 0.797 nan 8.270 nan 0.000 0.518 187 L N 1.949 123.204 121.223 0.053 0.000 2.265 187 L HA -0.215 4.125 4.340 -0.001 0.000 0.215 187 L C 1.875 178.882 176.870 0.228 0.000 1.117 187 L CA 1.222 56.137 54.840 0.124 0.000 0.782 187 L CB -0.287 41.824 42.059 0.087 0.000 0.914 187 L HN 0.654 nan 8.230 nan 0.000 0.441 188 D N -0.569 119.937 120.400 0.178 0.000 2.178 188 D HA -0.229 4.411 4.640 -0.001 0.000 0.202 188 D C 1.800 178.202 176.300 0.171 0.000 0.974 188 D CA 1.034 55.139 54.000 0.176 0.000 0.841 188 D CB -0.160 40.708 40.800 0.112 0.000 0.953 188 D HN 0.438 nan 8.370 nan 0.000 0.478 189 Q N -0.714 119.184 119.800 0.164 0.000 2.096 189 Q HA 0.003 4.342 4.340 -0.001 0.000 0.197 189 Q C 2.064 178.190 176.000 0.209 0.000 0.964 189 Q CA 0.587 56.481 55.803 0.150 0.000 0.838 189 Q CB -0.235 28.574 28.738 0.119 0.000 0.906 189 Q HN 0.279 nan 8.270 nan 0.000 0.444 190 F N 1.162 121.187 119.950 0.125 0.000 2.095 190 F HA -0.270 4.256 4.527 -0.001 0.000 0.298 190 F C 2.008 177.998 175.800 0.316 0.000 1.104 190 F CA 1.269 59.403 58.000 0.223 0.000 1.232 190 F CB 0.023 39.106 39.000 0.139 0.000 0.987 190 F HN 0.025 nan 8.300 nan 0.000 0.475 191 M N 0.443 120.245 119.600 0.336 0.000 2.159 191 M HA -0.176 4.303 4.480 -0.001 0.000 0.263 191 M C 2.043 178.417 176.300 0.124 0.000 1.063 191 M CA 1.567 56.964 55.300 0.162 0.000 1.110 191 M CB -1.189 31.446 32.600 0.058 0.000 1.374 191 M HN 0.170 nan 8.290 nan 0.000 0.411 192 K N -0.546 119.923 120.400 0.115 0.000 2.283 192 K HA -0.138 4.181 4.320 -0.001 0.000 0.202 192 K C 2.113 178.721 176.600 0.013 0.000 1.048 192 K CA 0.821 57.153 56.287 0.075 0.000 0.948 192 K CB -0.019 32.522 32.500 0.068 0.000 0.742 192 K HN 0.288 nan 8.250 nan 0.000 0.458 193 R N -0.219 120.251 120.500 -0.049 0.000 2.066 193 R HA -0.091 4.249 4.340 -0.001 0.000 0.224 193 R C 1.090 177.166 176.300 -0.373 0.000 1.122 193 R CA 1.101 57.050 56.100 -0.252 0.000 0.974 193 R CB -0.067 30.021 30.300 -0.354 0.000 0.871 193 R HN 0.175 nan 8.270 nan 0.000 0.435 194 W N -0.118 121.128 121.300 -0.090 0.000 3.290 194 W HA 0.372 5.031 4.660 -0.001 0.000 0.287 194 W C 0.103 176.768 176.519 0.243 0.000 1.288 194 W CA 0.035 57.407 57.345 0.046 0.000 1.725 194 W CB 0.762 30.237 29.460 0.024 0.000 1.103 194 W HN 0.133 nan 8.180 nan 0.000 0.670 195 A N -0.175 122.843 122.820 0.330 0.000 3.300 195 A HA 0.359 4.679 4.320 -0.001 0.000 0.300 195 A C -2.019 175.668 177.584 0.172 0.000 1.099 195 A CA -0.798 51.430 52.037 0.317 0.000 0.846 195 A CB 0.178 19.374 19.000 0.327 0.000 1.255 195 A HN -0.134 nan 8.150 nan 0.000 0.519 196 P HA -0.173 nan 4.420 nan 0.000 0.224 196 P C 1.484 178.829 177.300 0.074 0.000 1.142 196 P CA 2.224 65.366 63.100 0.070 0.000 0.778 196 P CB 0.093 31.822 31.700 0.049 0.000 0.764 197 T N -5.320 109.288 114.554 0.090 0.000 3.060 197 T HA 0.162 4.512 4.350 -0.001 0.000 0.249 197 T C 0.692 175.407 174.700 0.024 0.000 1.079 197 T CA -0.178 61.948 62.100 0.044 0.000 1.013 197 T CB -0.585 68.288 68.868 0.010 0.000 0.975 197 T HN -0.050 nan 8.240 nan 0.000 0.518 198 L N 3.576 124.836 121.223 0.062 0.000 2.485 198 L HA 0.244 4.583 4.340 -0.001 0.000 0.275 198 L C 1.297 178.206 176.870 0.066 0.000 1.207 198 L CA -0.348 54.541 54.840 0.082 0.000 0.855 198 L CB 0.354 42.499 42.059 0.143 0.000 1.114 198 L HN 0.370 nan 8.230 nan 0.000 0.485 199 T N -1.720 112.871 114.554 0.062 0.000 2.847 199 T HA 0.106 4.456 4.350 -0.001 0.000 0.279 199 T C 0.854 175.590 174.700 0.061 0.000 0.984 199 T CA -0.731 61.398 62.100 0.048 0.000 0.988 199 T CB 1.453 70.343 68.868 0.036 0.000 1.040 199 T HN 0.572 nan 8.240 nan 0.000 0.528 200 E N 0.698 120.925 120.200 0.045 0.000 2.118 200 E HA -0.065 4.285 4.350 -0.001 0.000 0.195 200 E C 2.225 178.849 176.600 0.041 0.000 0.992 200 E CA 1.789 58.215 56.400 0.043 0.000 0.804 200 E CB -0.898 28.819 29.700 0.028 0.000 0.741 200 E HN 0.786 nan 8.360 nan 0.000 0.458 201 A N 0.415 123.257 122.820 0.037 0.000 1.897 201 A HA -0.156 4.163 4.320 -0.001 0.000 0.215 201 A C 2.014 179.616 177.584 0.029 0.000 1.181 201 A CA 1.538 53.591 52.037 0.027 0.000 0.620 201 A CB -0.457 18.562 19.000 0.032 0.000 0.821 201 A HN 0.292 nan 8.150 nan 0.000 0.443 202 E N -0.104 120.144 120.200 0.080 0.000 2.106 202 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 202 E C 2.269 178.924 176.600 0.093 0.000 0.984 202 E CA 0.865 57.344 56.400 0.131 0.000 0.806 202 E CB -0.270 29.550 29.700 0.200 0.000 0.750 202 E HN 0.612 nan 8.360 nan 0.000 0.458 203 A N 1.483 124.394 122.820 0.151 0.000 1.902 203 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 203 A C 2.340 180.013 177.584 0.147 0.000 1.181 203 A CA 1.853 54.023 52.037 0.221 0.000 0.623 203 A CB -0.597 18.499 19.000 0.160 0.000 0.818 203 A HN 0.327 nan 8.150 nan 0.000 0.443 204 S N -0.001 115.724 115.700 0.041 0.000 2.423 204 S HA 0.126 4.596 4.470 -0.001 0.000 0.231 204 S C 1.955 176.503 174.600 -0.087 0.000 1.014 204 S CA 1.068 59.264 58.200 -0.007 0.000 0.965 204 S CB -0.514 62.669 63.200 -0.029 0.000 0.785 204 S HN 0.855 nan 8.310 nan 0.000 0.495 205 A N 0.331 123.011 122.820 -0.233 0.000 2.067 205 A HA 0.094 4.414 4.320 -0.001 0.000 0.219 205 A C 1.739 179.135 177.584 -0.313 0.000 1.158 205 A CA 0.910 52.650 52.037 -0.495 0.000 0.661 205 A CB -0.849 17.388 19.000 -1.271 0.000 0.801 205 A HN 0.610 nan 8.150 nan 0.000 0.452 206 Y N -1.043 119.253 120.300 -0.007 0.000 2.544 206 Y HA 0.261 4.811 4.550 -0.000 0.000 0.286 206 Y C 2.465 178.487 175.900 0.204 0.000 1.141 206 Y CA 0.282 58.506 58.100 0.206 0.000 1.299 206 Y CB -0.085 38.482 38.460 0.178 0.000 1.030 206 Y HN 0.325 nan 8.280 nan 0.000 0.543 207 A N -0.696 122.247 122.820 0.205 0.000 2.115 207 A HA 0.297 4.617 4.320 -0.001 0.000 0.211 207 A C 2.330 179.898 177.584 -0.027 0.000 1.169 207 A CA 0.755 52.887 52.037 0.158 0.000 0.787 207 A CB -0.728 18.323 19.000 0.086 0.000 0.858 207 A HN 0.262 nan 8.150 nan 0.000 0.474 208 A N 1.264 123.979 122.820 -0.175 0.000 1.915 208 A HA -0.150 4.170 4.320 -0.001 0.000 0.220 208 A C 0.003 177.153 177.584 -0.723 0.000 1.198 208 A CA 2.289 54.061 52.037 -0.442 0.000 0.647 208 A CB -1.765 16.965 19.000 -0.449 0.000 0.825 208 A HN 0.441 nan 8.150 nan 0.000 0.456 209 P HA -0.017 nan 4.420 nan 0.000 0.230 209 P C -0.336 176.244 177.300 -1.200 0.000 1.158 209 P CA 0.787 63.254 63.100 -1.055 0.000 0.769 209 P CB -0.061 30.815 31.700 -1.373 0.000 0.807 210 F N -1.848 117.896 119.950 -0.343 0.000 2.434 210 F HA 0.378 4.904 4.527 -0.000 0.000 0.367 210 F C -1.788 173.764 175.800 -0.414 0.000 1.093 210 F CA -2.516 55.274 58.000 -0.349 0.000 1.085 210 F CB 1.163 40.066 39.000 -0.161 0.000 1.322 210 F HN -0.199 nan 8.300 nan 0.000 0.452 211 P HA -0.073 nan 4.420 nan 0.000 0.216 211 P C -0.534 176.665 177.300 -0.167 0.000 1.153 211 P CA 1.423 64.275 63.100 -0.412 0.000 0.848 211 P CB 0.180 31.514 31.700 -0.610 0.000 0.787 212 D N -5.241 115.129 120.400 -0.050 0.000 2.626 212 D HA 0.139 4.779 4.640 -0.001 0.000 0.278 212 D C 0.781 177.186 176.300 0.176 0.000 1.211 212 D CA -0.490 53.563 54.000 0.089 0.000 0.903 212 D CB -0.283 40.583 40.800 0.110 0.000 1.408 212 D HN -0.190 nan 8.370 nan 0.000 0.454 213 T N -2.325 112.278 114.554 0.082 0.000 2.822 213 T HA -0.251 4.098 4.350 -0.001 0.000 0.270 213 T C 1.749 176.479 174.700 0.051 0.000 1.064 213 T CA 1.782 63.902 62.100 0.033 0.000 1.131 213 T CB -0.956 67.901 68.868 -0.018 0.000 0.858 213 T HN 0.514 nan 8.240 nan 0.000 0.483 214 S N 0.233 115.982 115.700 0.081 0.000 2.474 214 S HA -0.059 4.410 4.470 -0.001 0.000 0.235 214 S C 1.520 176.089 174.600 -0.052 0.000 0.997 214 S CA 0.294 58.482 58.200 -0.020 0.000 0.949 214 S CB -0.895 62.251 63.200 -0.090 0.000 0.766 214 S HN 0.663 nan 8.310 nan 0.000 0.517 215 Y N 1.703 122.022 120.300 0.032 0.000 2.511 215 Y HA 0.280 4.830 4.550 -0.001 0.000 0.279 215 Y C 1.887 177.875 175.900 0.146 0.000 1.157 215 Y CA 0.132 58.300 58.100 0.112 0.000 1.300 215 Y CB -0.150 38.416 38.460 0.178 0.000 1.052 215 Y HN 0.415 nan 8.280 nan 0.000 0.529 216 Q N -0.391 119.457 119.800 0.080 0.000 2.237 216 Q HA 0.313 4.653 4.340 -0.001 0.000 0.252 216 Q C 1.670 177.518 176.000 -0.253 0.000 0.877 216 Q CA 0.159 55.824 55.803 -0.231 0.000 1.011 216 Q CB 0.523 29.029 28.738 -0.386 0.000 1.118 216 Q HN 0.400 nan 8.270 nan 0.000 0.458 217 A N 0.609 123.328 122.820 -0.169 0.000 1.898 217 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 217 A C 2.118 179.398 177.584 -0.506 0.000 1.181 217 A CA 1.606 53.531 52.037 -0.187 0.000 0.620 217 A CB -0.697 18.317 19.000 0.024 0.000 0.819 217 A HN 0.529 nan 8.150 nan 0.000 0.442 218 G N -0.763 107.536 108.800 -0.835 0.000 2.421 218 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.217 218 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.217 218 G C 1.396 175.889 174.900 -0.679 0.000 1.143 218 G CA 1.123 45.400 45.100 -1.371 0.000 0.784 218 G HN 0.312 nan 8.290 nan 0.000 0.541 219 V N 0.421 120.012 119.914 -0.537 0.000 2.548 219 V HA -0.077 4.042 4.120 -0.001 0.000 0.249 219 V C 2.798 178.785 176.094 -0.179 0.000 1.055 219 V CA 1.546 63.694 62.300 -0.253 0.000 1.065 219 V CB -0.361 31.168 31.823 -0.490 0.000 0.681 219 V HN 0.309 nan 8.190 nan 0.000 0.462 220 R N -0.012 120.346 120.500 -0.237 0.000 2.161 220 R HA -0.039 4.301 4.340 -0.001 0.000 0.213 220 R C 2.271 178.524 176.300 -0.078 0.000 1.055 220 R CA 0.672 56.680 56.100 -0.152 0.000 0.996 220 R CB -0.140 30.068 30.300 -0.153 0.000 0.901 220 R HN 0.256 nan 8.270 nan 0.000 0.456 221 K N 0.379 120.690 120.400 -0.147 0.000 2.167 221 K HA -0.019 4.300 4.320 -0.001 0.000 0.203 221 K C 1.523 178.169 176.600 0.077 0.000 1.052 221 K CA 0.967 57.209 56.287 -0.074 0.000 0.956 221 K CB -0.192 32.197 32.500 -0.184 0.000 0.735 221 K HN -0.086 nan 8.250 nan 0.000 0.451 222 F N 1.328 121.246 119.950 -0.054 0.000 2.095 222 F HA -0.063 4.463 4.527 -0.001 0.000 0.298 222 F C -0.882 175.126 175.800 0.348 0.000 1.104 222 F CA 0.814 58.773 58.000 -0.068 0.000 1.232 222 F CB -1.461 37.424 39.000 -0.192 0.000 0.987 222 F HN 0.113 nan 8.300 nan 0.000 0.475 223 P HA -0.141 nan 4.420 nan 0.000 0.219 223 P C 1.370 179.008 177.300 0.564 0.000 1.150 223 P CA 1.830 65.301 63.100 0.619 0.000 0.814 223 P CB -0.080 31.818 31.700 0.329 0.000 0.787 224 K N -0.885 119.738 120.400 0.371 0.000 2.148 224 K HA -0.007 4.312 4.320 -0.001 0.000 0.204 224 K C 2.031 178.830 176.600 0.332 0.000 1.050 224 K CA 1.270 57.733 56.287 0.292 0.000 0.942 224 K CB -0.427 32.182 32.500 0.182 0.000 0.724 224 K HN 0.191 nan 8.250 nan 0.000 0.446 225 M N 0.442 120.300 119.600 0.430 0.000 2.296 225 M HA -0.116 4.364 4.480 -0.001 0.000 0.265 225 M C 1.952 178.556 176.300 0.507 0.000 1.064 225 M CA 1.007 56.604 55.300 0.495 0.000 1.109 225 M CB 0.017 32.987 32.600 0.617 0.000 1.396 225 M HN -0.075 nan 8.290 nan 0.000 0.430 226 V N -0.171 120.060 119.914 0.529 0.000 2.591 226 V HA -0.116 4.003 4.120 -0.001 0.000 0.249 226 V C 2.423 178.522 176.094 0.009 0.000 1.053 226 V CA 1.770 64.180 62.300 0.185 0.000 1.068 226 V CB -0.910 30.969 31.823 0.093 0.000 0.689 226 V HN 0.482 nan 8.190 nan 0.000 0.462 227 A N -0.837 122.084 122.820 0.168 0.000 2.030 227 A HA 0.075 4.394 4.320 -0.001 0.000 0.215 227 A C 1.232 178.864 177.584 0.080 0.000 1.164 227 A CA 0.347 52.453 52.037 0.115 0.000 0.697 227 A CB 0.008 19.159 19.000 0.252 0.000 0.827 227 A HN 0.590 nan 8.150 nan 0.000 0.457 228 Q N 0.628 120.500 119.800 0.121 0.000 2.674 228 Q HA 0.333 4.672 4.340 -0.001 0.000 0.249 228 Q C -1.238 174.823 176.000 0.102 0.000 1.011 228 Q CA -0.206 55.654 55.803 0.095 0.000 0.734 228 Q CB 1.387 30.191 28.738 0.110 0.000 1.201 228 Q HN 0.393 nan 8.270 nan 0.000 0.498 229 R N 1.989 122.518 120.500 0.048 0.000 2.216 229 R HA 0.119 4.459 4.340 -0.001 0.000 0.332 229 R C -0.164 176.150 176.300 0.023 0.000 1.056 229 R CA -0.573 55.544 56.100 0.028 0.000 0.901 229 R CB 0.371 30.641 30.300 -0.050 0.000 1.039 229 R HN 0.514 nan 8.270 nan 0.000 0.456 230 D N 1.906 122.336 120.400 0.050 0.000 2.377 230 D HA -0.067 4.572 4.640 -0.001 0.000 0.245 230 D C 0.816 177.122 176.300 0.010 0.000 1.196 230 D CA -0.550 53.478 54.000 0.047 0.000 0.962 230 D CB 0.745 41.599 40.800 0.089 0.000 1.127 230 D HN 0.248 nan 8.370 nan 0.000 0.471 231 Q N 0.766 120.578 119.800 0.020 0.000 2.112 231 Q HA -0.165 4.174 4.340 -0.001 0.000 0.206 231 Q C 1.984 177.986 176.000 0.004 0.000 0.987 231 Q CA 2.657 58.465 55.803 0.009 0.000 0.858 231 Q CB -0.797 27.954 28.738 0.021 0.000 0.905 231 Q HN 0.649 nan 8.270 nan 0.000 0.420 232 A N -0.514 122.327 122.820 0.034 0.000 1.883 232 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 232 A C 2.504 180.067 177.584 -0.034 0.000 1.186 232 A CA 1.624 53.696 52.037 0.058 0.000 0.624 232 A CB -1.518 17.569 19.000 0.145 0.000 0.822 232 A HN 0.660 nan 8.150 nan 0.000 0.444 233 C N -0.439 118.758 119.300 -0.173 0.000 2.413 233 C HA -0.090 4.369 4.460 -0.001 0.000 0.276 233 C C 2.562 177.311 174.990 -0.403 0.000 1.248 233 C CA 1.177 59.813 59.018 -0.636 0.000 1.742 233 C CB -1.431 25.959 27.740 -0.582 0.000 2.017 233 C HN 0.578 nan 8.230 nan 0.000 0.481 234 I N 0.770 121.224 120.570 -0.194 0.000 2.233 234 I HA -0.109 4.060 4.170 -0.001 0.000 0.243 234 I C 2.245 178.321 176.117 -0.068 0.000 1.093 234 I CA 1.798 63.026 61.300 -0.118 0.000 1.380 234 I CB -0.617 37.341 38.000 -0.070 0.000 1.067 234 I HN 0.291 nan 8.210 nan 0.000 0.413 235 D N 1.105 121.481 120.400 -0.040 0.000 2.097 235 D HA -0.137 4.503 4.640 -0.001 0.000 0.195 235 D C 2.255 178.564 176.300 0.015 0.000 0.989 235 D CA 1.388 55.388 54.000 -0.001 0.000 0.827 235 D CB -0.207 40.603 40.800 0.017 0.000 0.966 235 D HN 0.311 nan 8.370 nan 0.000 0.456 236 I N 0.617 121.195 120.570 0.013 0.000 2.252 236 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 236 I C 2.191 178.350 176.117 0.068 0.000 1.102 236 I CA 0.870 62.213 61.300 0.072 0.000 1.385 236 I CB -0.101 38.008 38.000 0.183 0.000 1.064 236 I HN -0.101 nan 8.210 nan 0.000 0.414 237 S N -0.122 115.575 115.700 -0.005 0.000 2.406 237 S HA -0.124 4.345 4.470 -0.001 0.000 0.228 237 S C 1.989 176.630 174.600 0.068 0.000 1.020 237 S CA 1.528 59.745 58.200 0.029 0.000 0.965 237 S CB -0.229 62.926 63.200 -0.075 0.000 0.798 237 S HN 0.445 nan 8.310 nan 0.000 0.488 238 T N 1.562 116.141 114.554 0.042 0.000 2.857 238 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 238 T C 1.740 176.488 174.700 0.080 0.000 1.048 238 T CA 0.926 63.062 62.100 0.059 0.000 1.139 238 T CB -0.136 68.750 68.868 0.030 0.000 0.874 238 T HN 0.488 nan 8.240 nan 0.000 0.455 239 E N 0.683 120.926 120.200 0.072 0.000 2.208 239 E HA -0.023 4.326 4.350 -0.001 0.000 0.193 239 E C 2.291 178.951 176.600 0.101 0.000 0.988 239 E CA 0.697 57.142 56.400 0.075 0.000 0.828 239 E CB -0.088 29.647 29.700 0.059 0.000 0.763 239 E HN 0.470 nan 8.360 nan 0.000 0.478 240 A N 1.014 123.907 122.820 0.122 0.000 1.930 240 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 240 A C 2.068 179.828 177.584 0.294 0.000 1.175 240 A CA 0.764 52.897 52.037 0.160 0.000 0.627 240 A CB -0.466 18.668 19.000 0.222 0.000 0.815 240 A HN 0.279 nan 8.150 nan 0.000 0.443 241 I N -0.640 120.098 120.570 0.281 0.000 2.163 241 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 241 I C 2.794 179.054 176.117 0.239 0.000 1.085 241 I CA 1.649 63.130 61.300 0.301 0.000 1.347 241 I CB -0.321 37.804 38.000 0.208 0.000 1.044 241 I HN 0.389 nan 8.210 nan 0.000 0.408 242 S N 0.349 116.146 115.700 0.161 0.000 2.399 242 S HA -0.220 4.249 4.470 -0.001 0.000 0.231 242 S C 1.967 176.616 174.600 0.082 0.000 1.022 242 S CA 1.295 59.559 58.200 0.108 0.000 0.983 242 S CB -0.406 62.844 63.200 0.083 0.000 0.803 242 S HN 0.448 nan 8.310 nan 0.000 0.480 243 F N 0.514 120.421 119.950 -0.072 0.000 2.084 243 F HA 0.002 4.528 4.527 -0.001 0.000 0.296 243 F C 1.623 177.304 175.800 -0.198 0.000 1.111 243 F CA 1.585 59.453 58.000 -0.219 0.000 1.224 243 F CB -0.617 38.106 39.000 -0.463 0.000 0.991 243 F HN 0.295 nan 8.300 nan 0.000 0.471 244 W N 0.611 121.992 121.300 0.135 0.000 2.425 244 W HA -0.119 4.540 4.660 -0.001 0.000 0.277 244 W C 2.625 179.163 176.519 0.031 0.000 1.231 244 W CA 1.188 58.559 57.345 0.043 0.000 1.248 244 W CB -0.500 28.989 29.460 0.048 0.000 1.117 244 W HN 0.148 nan 8.180 nan 0.000 0.568 245 Q N 0.091 120.015 119.800 0.207 0.000 2.123 245 Q HA -0.115 4.224 4.340 -0.001 0.000 0.196 245 Q C 1.591 177.628 176.000 0.061 0.000 0.958 245 Q CA 1.216 57.104 55.803 0.141 0.000 0.841 245 Q CB 0.023 28.833 28.738 0.120 0.000 0.915 245 Q HN 0.268 nan 8.270 nan 0.000 0.455 246 N N -0.357 118.336 118.700 -0.012 0.000 2.460 246 N HA -0.006 4.734 4.740 -0.001 0.000 0.193 246 N C 0.584 176.017 175.510 -0.128 0.000 1.080 246 N CA 0.529 53.551 53.050 -0.047 0.000 0.869 246 N CB 0.320 38.788 38.487 -0.032 0.000 1.201 246 N HN 0.177 nan 8.380 nan 0.000 0.457 247 D N -0.165 120.062 120.400 -0.288 0.000 2.301 247 D HA -0.047 4.593 4.640 -0.001 0.000 0.206 247 D C 0.367 176.372 176.300 -0.492 0.000 0.979 247 D CA -0.086 53.657 54.000 -0.429 0.000 0.874 247 D CB 0.429 40.885 40.800 -0.573 0.000 0.968 247 D HN 0.263 nan 8.370 nan 0.000 0.510 248 W N 2.205 123.038 121.300 -0.778 0.000 2.322 248 W HA 0.028 4.687 4.660 -0.001 0.000 0.328 248 W C -0.494 175.931 176.519 -0.156 0.000 1.395 248 W CA 0.283 57.350 57.345 -0.462 0.000 1.267 248 W CB 0.199 29.562 29.460 -0.161 0.000 1.259 248 W HN -0.164 nan 8.180 nan 0.000 0.560 249 N N 4.042 122.277 118.700 -0.775 0.000 2.598 249 N HA 0.242 4.981 4.740 -0.001 0.000 0.295 249 N C -0.075 174.921 175.510 -0.857 0.000 1.729 249 N CA -0.276 52.384 53.050 -0.649 0.000 0.877 249 N CB 0.913 39.197 38.487 -0.338 0.000 1.405 249 N HN 0.418 nan 8.380 nan 0.000 0.491 250 G N -0.440 107.382 108.800 -1.630 0.000 2.685 250 G HA2 0.378 4.338 3.960 -0.001 0.000 0.298 250 G HA3 0.378 4.338 3.960 -0.001 0.000 0.298 250 G C -0.753 173.925 174.900 -0.371 0.000 1.277 250 G CA -0.456 44.003 45.100 -1.068 0.000 0.986 250 G HN 0.110 nan 8.290 nan 0.000 0.487 251 Q N -0.300 119.472 119.800 -0.046 0.000 2.364 251 Q HA 0.445 4.784 4.340 -0.001 0.000 0.267 251 Q C -0.437 175.935 176.000 0.621 0.000 0.999 251 Q CA 0.468 56.420 55.803 0.249 0.000 0.886 251 Q CB 0.965 29.754 28.738 0.085 0.000 1.243 251 Q HN 0.367 nan 8.270 nan 0.000 0.415 252 T N 2.035 117.039 114.554 0.750 0.000 2.912 252 T HA 0.590 4.939 4.350 -0.001 0.000 0.299 252 T C -1.573 173.474 174.700 0.578 0.000 1.052 252 T CA -0.559 61.953 62.100 0.686 0.000 0.996 252 T CB 0.811 69.986 68.868 0.512 0.000 1.070 252 T HN 0.427 nan 8.240 nan 0.000 0.465 253 F N 3.003 123.096 119.950 0.239 0.000 2.561 253 F HA 0.753 5.280 4.527 -0.001 0.000 0.313 253 F C -1.049 174.718 175.800 -0.054 0.000 1.126 253 F CA -0.989 56.972 58.000 -0.064 0.000 0.918 253 F CB 1.717 40.557 39.000 -0.267 0.000 1.199 253 F HN 0.506 nan 8.300 nan 0.000 0.444 254 M N 5.874 125.071 119.600 -0.672 0.000 2.326 254 M HA 0.815 5.295 4.480 -0.001 0.000 0.306 254 M C -1.920 174.060 176.300 -0.533 0.000 1.054 254 M CA -0.466 54.575 55.300 -0.431 0.000 0.922 254 M CB 1.721 34.115 32.600 -0.344 0.000 1.632 254 M HN 0.773 nan 8.290 nan 0.000 0.436 255 A N 6.030 128.712 122.820 -0.230 0.000 2.355 255 A HA 0.840 5.160 4.320 -0.001 0.000 0.317 255 A C -1.316 176.179 177.584 -0.148 0.000 1.094 255 A CA -0.712 51.238 52.037 -0.145 0.000 0.764 255 A CB 1.023 20.059 19.000 0.061 0.000 1.230 255 A HN 0.892 nan 8.150 nan 0.000 0.448 256 I N 1.799 122.271 120.570 -0.163 0.000 2.433 256 I HA 0.472 4.641 4.170 -0.001 0.000 0.292 256 I C 0.748 176.786 176.117 -0.131 0.000 1.001 256 I CA -0.726 60.476 61.300 -0.163 0.000 1.119 256 I CB 2.300 40.178 38.000 -0.203 0.000 1.289 256 I HN 0.726 nan 8.210 nan 0.000 0.438 257 G N 6.283 115.010 108.800 -0.122 0.000 2.391 257 G HA2 0.256 4.216 3.960 -0.001 0.000 0.305 257 G HA3 0.256 4.216 3.960 -0.001 0.000 0.305 257 G C 0.903 175.741 174.900 -0.103 0.000 1.072 257 G CA -0.478 44.548 45.100 -0.125 0.000 1.016 257 G HN 0.510 nan 8.290 nan 0.000 0.418 258 M N 1.865 121.403 119.600 -0.105 0.000 2.213 258 M HA -0.034 4.446 4.480 -0.001 0.000 0.263 258 M C 1.937 178.208 176.300 -0.048 0.000 1.062 258 M CA 1.285 56.544 55.300 -0.067 0.000 1.105 258 M CB -0.580 31.984 32.600 -0.060 0.000 1.385 258 M HN 0.449 nan 8.290 nan 0.000 0.417 259 K N 0.277 120.644 120.400 -0.055 0.000 2.522 259 K HA -0.006 4.313 4.320 -0.001 0.000 0.194 259 K C -0.019 176.582 176.600 0.001 0.000 1.026 259 K CA -0.131 56.142 56.287 -0.023 0.000 1.119 259 K CB -0.093 32.395 32.500 -0.021 0.000 0.856 259 K HN 0.119 nan 8.250 nan 0.000 0.513 260 D N 1.501 121.892 120.400 -0.015 0.000 2.325 260 D HA 0.039 4.678 4.640 -0.001 0.000 0.251 260 D C 0.316 176.603 176.300 -0.022 0.000 1.196 260 D CA 0.147 54.139 54.000 -0.014 0.000 0.866 260 D CB 0.973 41.750 40.800 -0.037 0.000 1.101 260 D HN -0.086 nan 8.370 nan 0.000 0.476 261 K N 2.685 123.096 120.400 0.018 0.000 2.486 261 K HA 0.009 4.329 4.320 -0.001 0.000 0.194 261 K C 0.970 177.566 176.600 -0.007 0.000 1.033 261 K CA 0.398 56.710 56.287 0.043 0.000 1.004 261 K CB 0.468 33.049 32.500 0.135 0.000 0.798 261 K HN 0.349 nan 8.250 nan 0.000 0.495 262 L N -0.608 120.522 121.223 -0.155 0.000 2.379 262 L HA 0.097 4.436 4.340 -0.001 0.000 0.190 262 L C 0.984 177.577 176.870 -0.462 0.000 1.111 262 L CA 1.013 55.676 54.840 -0.296 0.000 0.820 262 L CB 0.081 41.788 42.059 -0.587 0.000 1.046 262 L HN -0.024 nan 8.230 nan 0.000 0.485 263 L N -0.174 120.810 121.223 -0.398 0.000 3.096 263 L HA 0.437 4.776 4.340 -0.001 0.000 0.272 263 L C 0.679 177.430 176.870 -0.199 0.000 1.311 263 L CA -0.491 54.128 54.840 -0.369 0.000 0.943 263 L CB -0.069 41.780 42.059 -0.350 0.000 1.348 263 L HN 0.174 nan 8.230 nan 0.000 0.562 264 G N 0.424 109.142 108.800 -0.136 0.000 2.624 264 G HA2 0.203 4.163 3.960 -0.001 0.000 0.217 264 G HA3 0.203 4.163 3.960 -0.001 0.000 0.217 264 G C -1.657 173.207 174.900 -0.060 0.000 1.506 264 G CA -0.540 44.509 45.100 -0.086 0.000 1.072 264 G HN 0.077 nan 8.290 nan 0.000 0.568 265 P HA -0.101 nan 4.420 nan 0.000 0.217 265 P C 0.952 178.350 177.300 0.164 0.000 1.151 265 P CA 1.618 64.788 63.100 0.116 0.000 0.849 265 P CB 0.041 31.857 31.700 0.193 0.000 0.787 266 D N -1.670 118.787 120.400 0.095 0.000 2.190 266 D HA -0.121 4.519 4.640 -0.001 0.000 0.200 266 D C 1.608 177.974 176.300 0.109 0.000 0.992 266 D CA 0.997 55.053 54.000 0.094 0.000 0.854 266 D CB -0.162 40.681 40.800 0.073 0.000 0.936 266 D HN 0.028 nan 8.370 nan 0.000 0.462 267 V N -0.468 119.489 119.914 0.073 0.000 3.048 267 V HA -0.009 4.111 4.120 -0.001 0.000 0.241 267 V C 1.895 178.034 176.094 0.075 0.000 1.129 267 V CA 0.367 62.737 62.300 0.116 0.000 1.128 267 V CB 0.066 31.876 31.823 -0.022 0.000 0.849 267 V HN 0.171 nan 8.190 nan 0.000 0.475 268 M N -0.642 118.920 119.600 -0.063 0.000 2.175 268 M HA -0.095 4.385 4.480 -0.001 0.000 0.264 268 M C 2.246 178.413 176.300 -0.222 0.000 1.063 268 M CA 1.831 57.015 55.300 -0.193 0.000 1.119 268 M CB -1.117 31.290 32.600 -0.321 0.000 1.377 268 M HN 0.371 nan 8.290 nan 0.000 0.415 269 Y N 0.050 120.344 120.300 -0.009 0.000 2.200 269 Y HA -0.110 4.440 4.550 -0.001 0.000 0.290 269 Y C -0.267 175.643 175.900 0.017 0.000 1.137 269 Y CA 1.554 59.649 58.100 -0.009 0.000 1.163 269 Y CB -2.267 36.183 38.460 -0.016 0.000 0.988 269 Y HN 0.244 nan 8.280 nan 0.000 0.518 270 P HA -0.157 nan 4.420 nan 0.000 0.223 270 P C 1.589 178.992 177.300 0.172 0.000 1.151 270 P CA 1.353 64.529 63.100 0.126 0.000 0.787 270 P CB -0.006 31.738 31.700 0.073 0.000 0.788 271 M N -0.153 119.552 119.600 0.176 0.000 2.236 271 M HA -0.055 4.425 4.480 -0.001 0.000 0.266 271 M C 1.960 178.256 176.300 -0.006 0.000 1.070 271 M CA 1.684 57.044 55.300 0.100 0.000 1.137 271 M CB -0.721 31.840 32.600 -0.065 0.000 1.378 271 M HN -0.311 nan 8.290 nan 0.000 0.426 272 K N -0.311 120.068 120.400 -0.036 0.000 2.097 272 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 272 K C 1.684 178.302 176.600 0.031 0.000 1.049 272 K CA 1.521 57.783 56.287 -0.040 0.000 0.933 272 K CB -0.204 32.257 32.500 -0.065 0.000 0.717 272 K HN 0.377 nan 8.250 nan 0.000 0.442 273 A N 1.145 124.004 122.820 0.064 0.000 1.968 273 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 273 A C 2.038 179.672 177.584 0.084 0.000 1.169 273 A CA 0.849 52.930 52.037 0.074 0.000 0.638 273 A CB -0.320 18.722 19.000 0.070 0.000 0.812 273 A HN 0.311 nan 8.150 nan 0.000 0.446 274 L N -0.428 120.852 121.223 0.095 0.000 2.179 274 L HA 0.091 4.430 4.340 -0.001 0.000 0.208 274 L C 0.301 177.269 176.870 0.164 0.000 1.096 274 L CA 0.288 55.206 54.840 0.129 0.000 0.779 274 L CB -0.310 41.845 42.059 0.161 0.000 0.922 274 L HN 0.254 nan 8.230 nan 0.000 0.443 275 I N 1.389 122.025 120.570 0.110 0.000 2.363 275 I HA -0.011 4.159 4.170 -0.001 0.000 0.292 275 I C 0.304 176.566 176.117 0.242 0.000 1.075 275 I CA -0.369 61.025 61.300 0.158 0.000 1.333 275 I CB 0.298 38.269 38.000 -0.049 0.000 1.415 275 I HN 0.095 nan 8.210 nan 0.000 0.502 276 N N 5.372 124.282 118.700 0.350 0.000 2.411 276 N HA 0.052 4.791 4.740 -0.001 0.000 0.261 276 N C 1.029 176.739 175.510 0.333 0.000 1.248 276 N CA 1.403 54.630 53.050 0.295 0.000 0.885 276 N CB 0.675 39.314 38.487 0.253 0.000 1.062 276 N HN 0.850 nan 8.380 nan 0.000 0.471 277 G N 2.377 111.298 108.800 0.203 0.000 2.162 277 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.260 277 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.260 277 G C 0.496 175.522 174.900 0.210 0.000 0.976 277 G CA 0.291 45.501 45.100 0.183 0.000 0.655 277 G HN 0.855 nan 8.290 nan 0.000 0.533 278 C N 3.696 123.113 119.300 0.196 0.000 2.657 278 C HA 0.525 4.984 4.460 -0.001 0.000 0.404 278 C C -0.050 174.982 174.990 0.069 0.000 1.369 278 C CA -1.129 57.969 59.018 0.133 0.000 1.665 278 C CB -0.151 27.625 27.740 0.060 0.000 2.453 278 C HN 0.535 nan 8.230 nan 0.000 0.599 279 P HA 0.120 nan 4.420 nan 0.000 0.286 279 P C -0.616 176.633 177.300 -0.086 0.000 1.293 279 P CA -0.170 62.926 63.100 -0.006 0.000 0.770 279 P CB 0.349 32.032 31.700 -0.028 0.000 1.206 280 E N 1.045 121.195 120.200 -0.084 0.000 2.366 280 E HA 0.084 4.434 4.350 -0.001 0.000 0.266 280 E C -1.673 174.799 176.600 -0.214 0.000 1.015 280 E CA -1.550 54.797 56.400 -0.088 0.000 0.906 280 E CB -0.039 29.636 29.700 -0.041 0.000 0.979 280 E HN 0.237 nan 8.360 nan 0.000 0.443 281 P HA 0.020 nan 4.420 nan 0.000 0.276 281 P C -0.685 176.444 177.300 -0.285 0.000 1.235 281 P CA -0.415 62.480 63.100 -0.342 0.000 0.772 281 P CB 0.659 32.141 31.700 -0.364 0.000 0.871 282 L N 3.420 124.416 121.223 -0.379 0.000 2.433 282 L HA 0.157 4.497 4.340 -0.001 0.000 0.275 282 L C 0.155 176.940 176.870 -0.142 0.000 1.128 282 L CA 0.365 55.081 54.840 -0.208 0.000 0.875 282 L CB -0.423 41.553 42.059 -0.137 0.000 1.171 282 L HN 0.303 nan 8.230 nan 0.000 0.463 283 E N 6.379 126.525 120.200 -0.090 0.000 2.167 283 E HA 0.326 4.676 4.350 -0.001 0.000 0.284 283 E C -0.719 175.837 176.600 -0.073 0.000 1.016 283 E CA -0.130 56.224 56.400 -0.077 0.000 0.817 283 E CB 1.301 30.978 29.700 -0.038 0.000 1.080 283 E HN 0.579 nan 8.360 nan 0.000 0.397 284 I N 3.350 123.857 120.570 -0.105 0.000 2.388 284 I HA 0.148 4.317 4.170 -0.001 0.000 0.281 284 I C 1.174 177.178 176.117 -0.188 0.000 1.046 284 I CA -0.274 60.936 61.300 -0.149 0.000 1.187 284 I CB 1.127 39.010 38.000 -0.196 0.000 1.351 284 I HN 0.668 nan 8.210 nan 0.000 0.472 285 A N 4.358 127.095 122.820 -0.139 0.000 1.903 285 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 285 A C 1.713 179.199 177.584 -0.163 0.000 1.191 285 A CA 1.950 53.916 52.037 -0.117 0.000 0.638 285 A CB -0.272 18.686 19.000 -0.070 0.000 0.823 285 A HN 0.664 nan 8.150 nan 0.000 0.451 286 D N -0.142 120.115 120.400 -0.239 0.000 2.347 286 D HA 0.241 4.881 4.640 -0.001 0.000 0.215 286 D C 0.912 176.900 176.300 -0.519 0.000 0.976 286 D CA 0.904 54.740 54.000 -0.273 0.000 0.884 286 D CB -0.356 40.346 40.800 -0.164 0.000 0.915 286 D HN 0.474 nan 8.370 nan 0.000 0.526 287 A N 0.303 122.678 122.820 -0.741 0.000 2.371 287 A HA 0.578 4.898 4.320 -0.001 0.000 0.257 287 A C 0.964 178.430 177.584 -0.198 0.000 1.089 287 A CA 0.124 51.746 52.037 -0.692 0.000 0.794 287 A CB 0.781 19.411 19.000 -0.616 0.000 1.029 287 A HN 0.179 nan 8.150 nan 0.000 0.488 288 G N -0.960 107.835 108.800 -0.008 0.000 3.099 288 G HA2 0.354 4.314 3.960 -0.001 0.000 0.151 288 G HA3 0.354 4.314 3.960 -0.001 0.000 0.151 288 G C 0.785 175.695 174.900 0.016 0.000 1.265 288 G CA 0.501 45.628 45.100 0.045 0.000 0.981 288 G HN 0.863 nan 8.290 nan 0.000 0.601 289 H N -0.353 118.618 119.070 -0.165 0.000 2.321 289 H HA 0.054 4.610 4.556 -0.001 0.000 0.300 289 H C 0.606 175.684 175.328 -0.416 0.000 1.087 289 H CA 0.827 56.628 56.048 -0.411 0.000 1.319 289 H CB -0.347 28.990 29.762 -0.708 0.000 1.379 289 H HN 0.122 nan 8.280 nan 0.000 0.501 290 F N 0.994 120.949 119.950 0.008 0.000 2.652 290 F HA 0.142 4.669 4.527 -0.000 0.000 0.352 290 F C 1.297 177.118 175.800 0.036 0.000 1.259 290 F CA -0.322 57.644 58.000 -0.057 0.000 1.249 290 F CB -0.106 38.910 39.000 0.027 0.000 1.628 290 F HN -0.062 nan 8.300 nan 0.000 0.654 291 V N 1.026 120.980 119.914 0.067 0.000 2.490 291 V HA -0.303 3.817 4.120 -0.001 0.000 0.250 291 V C 1.992 178.185 176.094 0.165 0.000 1.061 291 V CA 1.677 64.040 62.300 0.106 0.000 1.064 291 V CB -0.673 31.153 31.823 0.004 0.000 0.670 291 V HN 0.548 nan 8.190 nan 0.000 0.461 292 Q N -0.124 119.719 119.800 0.071 0.000 2.368 292 Q HA -0.164 4.175 4.340 -0.001 0.000 0.210 292 Q C 2.124 178.136 176.000 0.020 0.000 0.982 292 Q CA 1.033 56.832 55.803 -0.008 0.000 0.884 292 Q CB -0.268 28.326 28.738 -0.240 0.000 0.933 292 Q HN 0.572 nan 8.270 nan 0.000 0.460 293 E N -0.611 119.648 120.200 0.099 0.000 2.268 293 E HA -0.080 4.270 4.350 -0.001 0.000 0.195 293 E C 0.041 176.534 176.600 -0.178 0.000 0.995 293 E CA 0.718 57.106 56.400 -0.019 0.000 0.836 293 E CB 0.147 29.856 29.700 0.016 0.000 0.763 293 E HN 0.401 nan 8.360 nan 0.000 0.491 294 F N -0.322 119.636 119.950 0.014 0.000 2.923 294 F HA 0.305 4.832 4.527 -0.000 0.000 0.314 294 F C 1.738 177.534 175.800 -0.007 0.000 1.196 294 F CA -0.335 57.669 58.000 0.008 0.000 1.320 294 F CB 0.663 39.675 39.000 0.019 0.000 0.953 294 F HN -0.084 nan 8.300 nan 0.000 0.505 295 G N -0.215 108.634 108.800 0.082 0.000 2.421 295 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 295 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 295 G C 1.548 176.427 174.900 -0.035 0.000 1.143 295 G CA 0.549 45.662 45.100 0.022 0.000 0.784 295 G HN 0.451 nan 8.290 nan 0.000 0.541 296 E N 0.065 120.234 120.200 -0.053 0.000 2.118 296 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 296 E C 2.306 178.882 176.600 -0.040 0.000 0.992 296 E CA 1.423 57.775 56.400 -0.081 0.000 0.804 296 E CB -0.186 29.475 29.700 -0.066 0.000 0.741 296 E HN 0.641 nan 8.360 nan 0.000 0.458 297 Q N 0.160 119.972 119.800 0.020 0.000 2.020 297 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 297 Q C 2.262 178.284 176.000 0.037 0.000 0.982 297 Q CA 2.046 57.875 55.803 0.043 0.000 0.838 297 Q CB 0.026 28.818 28.738 0.091 0.000 0.899 297 Q HN 0.268 nan 8.270 nan 0.000 0.423 298 V N 1.395 121.349 119.914 0.068 0.000 2.332 298 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 298 V C 2.468 178.560 176.094 -0.004 0.000 1.055 298 V CA 1.902 64.259 62.300 0.095 0.000 1.038 298 V CB -1.282 30.636 31.823 0.159 0.000 0.651 298 V HN 0.545 nan 8.190 nan 0.000 0.450 299 A N -0.008 122.807 122.820 -0.008 0.000 1.877 299 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 299 A C 2.405 179.998 177.584 0.014 0.000 1.186 299 A CA 1.889 53.939 52.037 0.023 0.000 0.620 299 A CB -0.497 18.273 19.000 -0.384 0.000 0.822 299 A HN 0.510 nan 8.150 nan 0.000 0.443 300 R N -0.601 119.869 120.500 -0.051 0.000 2.073 300 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 300 R C 2.061 178.308 176.300 -0.089 0.000 1.134 300 R CA 1.355 57.429 56.100 -0.043 0.000 0.952 300 R CB -0.359 29.924 30.300 -0.030 0.000 0.850 300 R HN 0.492 nan 8.270 nan 0.000 0.433 301 E N 0.716 120.834 120.200 -0.136 0.000 2.110 301 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 301 E C 1.990 178.225 176.600 -0.608 0.000 0.988 301 E CA 1.271 57.550 56.400 -0.202 0.000 0.804 301 E CB -0.219 29.472 29.700 -0.016 0.000 0.745 301 E HN 0.327 nan 8.360 nan 0.000 0.458 302 A N 1.240 123.471 122.820 -0.983 0.000 1.877 302 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 302 A C 2.393 179.575 177.584 -0.669 0.000 1.186 302 A CA 1.089 52.306 52.037 -1.367 0.000 0.620 302 A CB -0.746 17.741 19.000 -0.856 0.000 0.822 302 A HN 0.185 nan 8.150 nan 0.000 0.443 303 L N -0.661 120.451 121.223 -0.185 0.000 2.131 303 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 303 L C 2.598 179.492 176.870 0.040 0.000 1.092 303 L CA 1.795 56.678 54.840 0.072 0.000 0.759 303 L CB -0.359 41.776 42.059 0.126 0.000 0.903 303 L HN 0.511 nan 8.230 nan 0.000 0.435 304 K N -0.246 120.131 120.400 -0.039 0.000 2.001 304 K HA -0.267 4.052 4.320 -0.001 0.000 0.208 304 K C 2.268 178.897 176.600 0.049 0.000 1.048 304 K CA 1.689 57.984 56.287 0.013 0.000 0.932 304 K CB -0.159 32.346 32.500 0.008 0.000 0.715 304 K HN 0.244 nan 8.250 nan 0.000 0.437 305 H N -0.510 118.502 119.070 -0.097 0.000 2.352 305 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 305 H C 1.598 176.992 175.328 0.110 0.000 1.097 305 H CA 2.292 58.334 56.048 -0.010 0.000 1.311 305 H CB -0.151 29.605 29.762 -0.010 0.000 1.377 305 H HN 0.188 nan 8.280 nan 0.000 0.504 306 F N 0.504 120.438 119.950 -0.026 0.000 2.113 306 F HA 0.041 4.568 4.527 -0.001 0.000 0.297 306 F C 2.840 178.600 175.800 -0.066 0.000 1.103 306 F CA 1.002 58.958 58.000 -0.073 0.000 1.248 306 F CB -1.388 37.627 39.000 0.026 0.000 0.999 306 F HN 0.367 nan 8.300 nan 0.000 0.475 307 A N 0.041 122.968 122.820 0.179 0.000 1.940 307 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 307 A C 2.083 179.697 177.584 0.050 0.000 1.176 307 A CA 1.789 53.884 52.037 0.097 0.000 0.631 307 A CB -0.882 18.168 19.000 0.084 0.000 0.814 307 A HN 0.460 nan 8.150 nan 0.000 0.446 308 E N -0.702 119.517 120.200 0.033 0.000 2.265 308 E HA -0.091 4.259 4.350 -0.001 0.000 0.196 308 E C 0.308 176.907 176.600 -0.002 0.000 0.996 308 E CA 1.319 57.728 56.400 0.015 0.000 0.832 308 E CB -0.120 29.590 29.700 0.017 0.000 0.756 308 E HN 0.550 nan 8.360 nan 0.000 0.491 309 T N 1.086 115.631 114.554 -0.014 0.000 3.313 309 T HA 0.182 4.532 4.350 -0.001 0.000 0.263 309 T C -0.236 174.454 174.700 -0.017 0.000 0.983 309 T CA -0.272 61.815 62.100 -0.022 0.000 0.963 309 T CB 0.301 69.141 68.868 -0.046 0.000 1.141 309 T HN -0.052 nan 8.240 nan 0.000 0.526 310 E N 0.000 120.197 120.200 -0.006 0.000 2.725 310 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 310 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 310 E CB 0.000 29.702 29.700 0.004 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440