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 1rf4_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLKTNIRHL HGIIRVPGDK SISHRSIIFG SLAEGETKVY DILRGEDVLS DATA SEQUENCE TMQVFRDLGV EIEDKDGVIT VQGVGMAGLK APQNALNMGN SGTSIRLISG DATA SEQUENCE VLAGADFEVE MFGDDSLSKR PMDRVTLPLK KMGVSISGQT ERDLPPLRLK DATA SEQUENCE GTKNLRPIHY ELPIASAQVK SALMFAALQA KGESVIIEKE YTRNHTEDML DATA SEQUENCE QQFGGHLSVD GKKITVQGPQ KLTGQKVVVP GDISSAAFWL VAGLIAPNSR DATA SEQUENCE LVLQNVGINE TRTGIIDVIR AMGGKLEITE IDPVAKSATL IVESSDLKGT DATA SEQUENCE EICGALIPRL IDELPIIALL ATQAQGVTVI KDAEELKVKE TDRIQVVADA DATA SEQUENCE LNSMGADITP TADGMIIKGK SALHGARVNT FGDHRIGMMT AIAALLVADG DATA SEQUENCE EVELDRAEAI NTSYPSFFDD LESLIHG 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 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.518 32.600 -0.137 0.000 1.302 2 K N 2.442 122.792 120.400 -0.083 0.000 2.276 2 K HA 0.456 4.776 4.320 0.000 0.000 0.285 2 K C -1.784 174.770 176.600 -0.076 0.000 1.062 2 K CA -0.284 55.967 56.287 -0.061 0.000 0.918 2 K CB 0.695 33.165 32.500 -0.049 0.000 1.055 2 K HN 0.755 nan 8.250 nan 0.000 0.477 3 L N 4.081 125.285 121.223 -0.032 0.000 2.357 3 L HA 0.289 4.629 4.340 0.000 0.000 0.273 3 L C -0.126 176.752 176.870 0.012 0.000 1.080 3 L CA -0.311 54.530 54.840 0.003 0.000 0.803 3 L CB 0.953 43.054 42.059 0.069 0.000 1.174 3 L HN 0.513 nan 8.230 nan 0.000 0.443 4 K N 0.882 121.298 120.400 0.027 0.000 2.448 4 K HA 0.435 4.755 4.320 0.000 0.000 0.278 4 K C 0.052 176.665 176.600 0.022 0.000 1.009 4 K CA -0.128 56.168 56.287 0.014 0.000 0.995 4 K CB 0.061 32.567 32.500 0.010 0.000 0.917 4 K HN 0.750 nan 8.250 nan 0.000 0.481 5 T N -1.509 113.050 114.554 0.009 0.000 2.887 5 T HA 0.374 4.724 4.350 0.000 0.000 0.292 5 T C 0.060 174.763 174.700 0.005 0.000 1.087 5 T CA -1.129 60.979 62.100 0.014 0.000 1.009 5 T CB 1.072 69.952 68.868 0.020 0.000 1.203 5 T HN 0.776 nan 8.240 nan 0.000 0.518 6 N N -0.194 118.513 118.700 0.011 0.000 2.714 6 N HA -0.181 4.559 4.740 0.000 0.000 0.252 6 N C -0.721 174.785 175.510 -0.006 0.000 1.014 6 N CA -0.249 52.807 53.050 0.010 0.000 0.735 6 N CB -0.829 37.668 38.487 0.017 0.000 0.924 6 N HN 0.629 nan 8.380 nan 0.000 0.540 7 I N 1.367 121.922 120.570 -0.024 0.000 2.588 7 I HA 0.019 4.189 4.170 0.000 0.000 0.283 7 I C 1.631 177.721 176.117 -0.044 0.000 1.119 7 I CA 0.096 61.352 61.300 -0.073 0.000 1.419 7 I CB 0.962 38.903 38.000 -0.099 0.000 1.394 7 I HN 0.168 nan 8.210 nan 0.000 0.562 8 R N 5.704 126.179 120.500 -0.042 0.000 2.334 8 R HA 0.211 4.551 4.340 0.000 0.000 0.212 8 R C -0.590 175.843 176.300 0.221 0.000 0.897 8 R CA 0.225 56.397 56.100 0.119 0.000 1.056 8 R CB -0.379 30.064 30.300 0.237 0.000 1.046 8 R HN 0.798 nan 8.270 nan 0.000 0.513 9 H N -2.273 116.768 119.070 -0.049 0.000 3.081 9 H HA 0.302 4.858 4.556 0.000 0.000 0.322 9 H C -1.355 173.854 175.328 -0.199 0.000 1.266 9 H CA -0.798 55.176 56.048 -0.123 0.000 1.279 9 H CB 0.559 30.311 29.762 -0.016 0.000 1.954 9 H HN -0.146 nan 8.280 nan 0.000 0.530 10 L N 3.014 124.038 121.223 -0.332 0.000 2.446 10 L HA 0.435 4.775 4.340 0.000 0.000 0.268 10 L C -1.079 175.525 176.870 -0.443 0.000 0.975 10 L CA -0.267 54.392 54.840 -0.302 0.000 0.848 10 L CB 1.565 43.521 42.059 -0.171 0.000 1.225 10 L HN 0.675 nan 8.230 nan 0.000 0.410 11 H N 1.413 120.483 119.070 -0.001 0.000 2.768 11 H HA 0.896 5.452 4.556 0.000 0.000 0.371 11 H C 0.092 175.395 175.328 -0.041 0.000 1.151 11 H CA -0.419 55.630 56.048 0.001 0.000 1.165 11 H CB 2.471 32.256 29.762 0.038 0.000 1.722 11 H HN 0.741 nan 8.280 nan 0.000 0.543 12 G N 0.547 109.397 108.800 0.084 0.000 2.339 12 G HA2 0.106 4.066 3.960 0.000 0.000 0.381 12 G HA3 0.106 4.066 3.960 0.000 0.000 0.381 12 G C -1.705 173.174 174.900 -0.035 0.000 1.400 12 G CA -1.048 44.054 45.100 0.003 0.000 1.002 12 G HN 0.537 nan 8.290 nan 0.000 0.633 13 I N 0.731 121.276 120.570 -0.043 0.000 2.392 13 I HA 0.550 4.720 4.170 0.000 0.000 0.295 13 I C -0.209 175.862 176.117 -0.077 0.000 0.985 13 I CA -0.945 60.330 61.300 -0.042 0.000 1.221 13 I CB 1.585 39.575 38.000 -0.017 0.000 1.366 13 I HN 0.257 nan 8.210 nan 0.000 0.467 14 I N 5.827 126.351 120.570 -0.077 0.000 2.533 14 I HA 0.366 4.536 4.170 0.000 0.000 0.290 14 I C -0.321 175.798 176.117 0.004 0.000 1.056 14 I CA -0.644 60.606 61.300 -0.084 0.000 1.057 14 I CB 2.053 39.916 38.000 -0.229 0.000 1.240 14 I HN 0.548 nan 8.210 nan 0.000 0.423 15 R N 5.103 125.619 120.500 0.027 0.000 2.278 15 R HA 0.445 4.785 4.340 0.000 0.000 0.322 15 R C -0.103 176.236 176.300 0.065 0.000 1.058 15 R CA -0.586 55.540 56.100 0.043 0.000 0.991 15 R CB 1.507 31.825 30.300 0.029 0.000 1.140 15 R HN 0.516 nan 8.270 nan 0.000 0.518 16 V N 0.909 120.874 119.914 0.084 0.000 3.139 16 V HA 0.212 4.332 4.120 0.000 0.000 0.307 16 V C -1.557 174.500 176.094 -0.061 0.000 1.095 16 V CA -1.377 60.943 62.300 0.032 0.000 1.160 16 V CB -0.175 31.673 31.823 0.041 0.000 1.003 16 V HN 0.543 nan 8.190 nan 0.000 0.489 17 P HA 0.243 nan 4.420 nan 0.000 0.273 17 P C 0.388 177.627 177.300 -0.102 0.000 1.250 17 P CA 0.190 63.213 63.100 -0.127 0.000 0.793 17 P CB 0.274 31.873 31.700 -0.169 0.000 1.011 18 G N 0.322 109.085 108.800 -0.062 0.000 2.562 18 G HA2 -0.050 3.910 3.960 0.000 0.000 0.233 18 G HA3 -0.050 3.910 3.960 0.000 0.000 0.233 18 G C -0.017 174.843 174.900 -0.067 0.000 1.266 18 G CA -0.225 44.845 45.100 -0.051 0.000 0.852 18 G HN 0.612 nan 8.290 nan 0.000 0.581 19 D N 0.703 121.067 120.400 -0.061 0.000 2.417 19 D HA -0.011 4.630 4.640 0.000 0.000 0.250 19 D C 1.245 177.496 176.300 -0.081 0.000 1.166 19 D CA -0.021 53.937 54.000 -0.070 0.000 0.881 19 D CB 0.789 41.526 40.800 -0.105 0.000 1.164 19 D HN 0.468 nan 8.370 nan 0.000 0.467 20 K N 2.050 122.416 120.400 -0.056 0.000 2.025 20 K HA -0.134 4.186 4.320 0.000 0.000 0.207 20 K C 1.971 178.562 176.600 -0.015 0.000 1.049 20 K CA 1.149 57.390 56.287 -0.078 0.000 0.933 20 K CB 0.084 32.574 32.500 -0.017 0.000 0.714 20 K HN 0.279 nan 8.250 nan 0.000 0.438 21 S N 1.035 116.767 115.700 0.053 0.000 2.365 21 S HA -0.163 4.307 4.470 0.000 0.000 0.225 21 S C 1.901 176.533 174.600 0.053 0.000 1.039 21 S CA 1.643 59.916 58.200 0.121 0.000 1.033 21 S CB -0.325 62.956 63.200 0.135 0.000 0.887 21 S HN 0.285 nan 8.310 nan 0.000 0.447 22 I N 1.212 121.707 120.570 -0.125 0.000 2.315 22 I HA -0.152 4.018 4.170 0.000 0.000 0.248 22 I C 2.435 178.558 176.117 0.010 0.000 1.117 22 I CA 0.841 62.089 61.300 -0.087 0.000 1.404 22 I CB -0.420 37.474 38.000 -0.177 0.000 1.071 22 I HN 0.212 nan 8.210 nan 0.000 0.419 23 S N -0.447 115.233 115.700 -0.033 0.000 2.356 23 S HA -0.236 4.234 4.470 0.000 0.000 0.223 23 S C 1.879 176.473 174.600 -0.010 0.000 1.032 23 S CA 1.379 59.549 58.200 -0.049 0.000 1.005 23 S CB -0.491 62.630 63.200 -0.133 0.000 0.867 23 S HN 0.506 nan 8.310 nan 0.000 0.449 24 H N 0.844 119.921 119.070 0.011 0.000 2.290 24 H HA -0.008 4.548 4.556 0.000 0.000 0.298 24 H C 2.533 177.864 175.328 0.006 0.000 1.087 24 H CA 1.595 57.650 56.048 0.013 0.000 1.291 24 H CB 0.032 29.812 29.762 0.030 0.000 1.369 24 H HN 0.207 nan 8.280 nan 0.000 0.492 25 R N 0.265 120.894 120.500 0.214 0.000 2.120 25 R HA -0.126 4.214 4.340 0.000 0.000 0.234 25 R C 2.654 179.069 176.300 0.192 0.000 1.123 25 R CA 1.296 57.535 56.100 0.232 0.000 0.975 25 R CB -0.166 30.370 30.300 0.394 0.000 0.866 25 R HN 0.391 nan 8.270 nan 0.000 0.446 26 S N 0.851 116.631 115.700 0.133 0.000 2.383 26 S HA -0.118 4.353 4.470 0.000 0.000 0.229 26 S C 1.983 176.586 174.600 0.006 0.000 1.030 26 S CA 0.948 59.217 58.200 0.115 0.000 1.002 26 S CB -0.212 63.055 63.200 0.111 0.000 0.829 26 S HN 0.097 nan 8.310 nan 0.000 0.467 27 I N 2.051 122.576 120.570 -0.074 0.000 2.286 27 I HA -0.021 4.149 4.170 0.000 0.000 0.245 27 I C 2.502 178.294 176.117 -0.541 0.000 1.104 27 I CA 0.767 61.932 61.300 -0.225 0.000 1.397 27 I CB -1.308 36.596 38.000 -0.160 0.000 1.072 27 I HN 0.331 nan 8.210 nan 0.000 0.417 28 I N 0.277 120.509 120.570 -0.564 0.000 2.113 28 I HA -0.333 3.837 4.170 0.000 0.000 0.238 28 I C 2.584 178.277 176.117 -0.706 0.000 1.070 28 I CA 1.743 62.529 61.300 -0.858 0.000 1.332 28 I CB -0.527 36.978 38.000 -0.824 0.000 1.044 28 I HN 0.011 nan 8.210 nan 0.000 0.402 29 F N 0.871 120.532 119.950 -0.482 0.000 2.134 29 F HA -0.142 4.385 4.527 0.000 0.000 0.299 29 F C 2.580 178.099 175.800 -0.469 0.000 1.097 29 F CA 1.474 59.099 58.000 -0.625 0.000 1.264 29 F CB -1.033 37.126 39.000 -1.403 0.000 1.001 29 F HN 0.052 nan 8.300 nan 0.000 0.479 30 G N -0.935 107.782 108.800 -0.139 0.000 2.442 30 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 30 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 30 G C 1.800 176.673 174.900 -0.045 0.000 1.141 30 G CA 1.200 46.345 45.100 0.075 0.000 0.763 30 G HN 0.348 nan 8.290 nan 0.000 0.554 31 S N 0.335 115.880 115.700 -0.259 0.000 2.371 31 S HA 0.066 4.537 4.470 0.000 0.000 0.224 31 S C 2.236 176.779 174.600 -0.096 0.000 1.029 31 S CA 0.604 58.660 58.200 -0.240 0.000 0.978 31 S CB -0.194 62.646 63.200 -0.600 0.000 0.833 31 S HN 0.290 nan 8.310 nan 0.000 0.466 32 L N 0.989 122.135 121.223 -0.130 0.000 2.291 32 L HA 0.113 4.453 4.340 0.000 0.000 0.214 32 L C 1.370 178.275 176.870 0.057 0.000 1.120 32 L CA 0.063 54.886 54.840 -0.027 0.000 0.799 32 L CB -0.656 41.360 42.059 -0.072 0.000 0.925 32 L HN 0.209 nan 8.230 nan 0.000 0.446 33 A N 0.344 123.226 122.820 0.103 0.000 2.280 33 A HA 0.254 4.574 4.320 0.000 0.000 0.268 33 A C 0.075 177.736 177.584 0.129 0.000 1.111 33 A CA -0.276 51.870 52.037 0.182 0.000 0.814 33 A CB 0.244 19.454 19.000 0.351 0.000 1.093 33 A HN 0.212 nan 8.150 nan 0.000 0.498 34 E N -0.462 119.813 120.200 0.124 0.000 2.191 34 E HA 0.510 4.860 4.350 0.000 0.000 0.278 34 E C 0.310 176.957 176.600 0.079 0.000 0.972 34 E CA 0.270 56.722 56.400 0.087 0.000 0.804 34 E CB 1.440 31.185 29.700 0.074 0.000 1.110 34 E HN 1.370 nan 8.360 nan 0.000 0.394 35 G N 2.256 111.092 108.800 0.060 0.000 2.685 35 G HA2 -0.236 3.724 3.960 0.000 0.000 0.387 35 G HA3 -0.236 3.724 3.960 0.000 0.000 0.387 35 G C -0.695 174.235 174.900 0.051 0.000 1.324 35 G CA -0.549 44.580 45.100 0.047 0.000 0.878 35 G HN 0.623 nan 8.290 nan 0.000 0.527 36 E N -0.612 119.610 120.200 0.036 0.000 2.266 36 E HA 0.631 4.981 4.350 0.000 0.000 0.277 36 E C -0.382 176.239 176.600 0.036 0.000 1.018 36 E CA -0.256 56.164 56.400 0.033 0.000 0.840 36 E CB 0.960 30.672 29.700 0.020 0.000 1.082 36 E HN 0.488 nan 8.360 nan 0.000 0.395 37 T N 4.073 118.657 114.554 0.049 0.000 2.841 37 T HA 0.391 4.741 4.350 0.000 0.000 0.283 37 T C -0.961 173.750 174.700 0.018 0.000 1.000 37 T CA -0.736 61.402 62.100 0.064 0.000 0.977 37 T CB 1.202 70.185 68.868 0.192 0.000 0.979 37 T HN 0.348 nan 8.240 nan 0.000 0.446 38 K N 1.980 122.378 120.400 -0.003 0.000 2.324 38 K HA 0.730 5.050 4.320 0.000 0.000 0.253 38 K C -1.285 175.225 176.600 -0.151 0.000 0.932 38 K CA -0.809 55.401 56.287 -0.127 0.000 0.799 38 K CB 2.326 34.737 32.500 -0.148 0.000 1.154 38 K HN 0.267 nan 8.250 nan 0.000 0.425 39 V N 3.819 123.566 119.914 -0.278 0.000 2.487 39 V HA 0.380 4.500 4.120 0.000 0.000 0.298 39 V C -1.244 174.659 176.094 -0.319 0.000 1.028 39 V CA -0.910 61.299 62.300 -0.151 0.000 0.860 39 V CB 0.784 32.581 31.823 -0.043 0.000 0.991 39 V HN 0.592 nan 8.190 nan 0.000 0.427 40 Y N 1.930 122.234 120.300 0.007 0.000 2.446 40 Y HA 0.464 5.014 4.550 0.000 0.000 0.338 40 Y C 0.840 176.739 175.900 -0.002 0.000 1.055 40 Y CA -1.085 57.016 58.100 0.002 0.000 1.101 40 Y CB 1.110 39.569 38.460 -0.002 0.000 1.221 40 Y HN 0.757 nan 8.280 nan 0.000 0.460 41 D N 0.622 121.103 120.400 0.134 0.000 2.837 41 D HA -0.252 4.388 4.640 0.000 0.000 0.230 41 D C -0.132 176.187 176.300 0.032 0.000 1.152 41 D CA 0.605 54.649 54.000 0.073 0.000 0.736 41 D CB -0.912 39.932 40.800 0.073 0.000 1.084 41 D HN 0.537 nan 8.370 nan 0.000 0.429 42 I N 0.450 121.027 120.570 0.012 0.000 2.836 42 I HA 0.009 4.179 4.170 0.000 0.000 0.285 42 I C 0.753 176.853 176.117 -0.028 0.000 1.174 42 I CA -0.276 61.015 61.300 -0.016 0.000 1.405 42 I CB 0.680 38.660 38.000 -0.033 0.000 1.385 42 I HN 0.069 nan 8.210 nan 0.000 0.594 43 L N 7.656 128.847 121.223 -0.054 0.000 2.319 43 L HA 0.265 4.605 4.340 0.000 0.000 0.280 43 L C 0.400 177.232 176.870 -0.063 0.000 1.099 43 L CA -0.222 54.580 54.840 -0.063 0.000 0.828 43 L CB 0.315 42.317 42.059 -0.096 0.000 1.150 43 L HN 0.728 nan 8.230 nan 0.000 0.442 44 R N 3.800 124.281 120.500 -0.032 0.000 2.586 44 R HA 0.186 4.526 4.340 0.000 0.000 0.306 44 R C 0.642 176.931 176.300 -0.019 0.000 1.079 44 R CA -0.213 55.873 56.100 -0.024 0.000 1.083 44 R CB 0.500 30.798 30.300 -0.003 0.000 1.306 44 R HN 0.791 nan 8.270 nan 0.000 0.567 45 G N 0.660 109.438 108.800 -0.036 0.000 2.664 45 G HA2 -0.080 3.880 3.960 0.000 0.000 0.242 45 G HA3 -0.080 3.880 3.960 0.000 0.000 0.242 45 G C 0.780 175.656 174.900 -0.041 0.000 1.225 45 G CA -0.457 44.625 45.100 -0.030 0.000 0.849 45 G HN 0.133 nan 8.290 nan 0.000 0.581 46 E N 0.579 120.761 120.200 -0.030 0.000 2.118 46 E HA -0.137 4.213 4.350 0.000 0.000 0.195 46 E C 1.938 178.526 176.600 -0.022 0.000 0.992 46 E CA 1.384 57.770 56.400 -0.022 0.000 0.804 46 E CB -0.106 29.583 29.700 -0.018 0.000 0.741 46 E HN 0.532 nan 8.360 nan 0.000 0.458 47 D N 0.194 120.575 120.400 -0.033 0.000 2.117 47 D HA -0.109 4.531 4.640 0.000 0.000 0.197 47 D C 2.106 178.456 176.300 0.084 0.000 0.987 47 D CA 0.746 54.773 54.000 0.045 0.000 0.829 47 D CB -0.176 40.669 40.800 0.076 0.000 0.961 47 D HN 0.026 nan 8.370 nan 0.000 0.460 48 V N 0.869 120.710 119.914 -0.122 0.000 2.427 48 V HA -0.172 3.948 4.120 0.000 0.000 0.248 48 V C 2.554 178.638 176.094 -0.017 0.000 1.051 48 V CA 0.961 63.156 62.300 -0.174 0.000 1.048 48 V CB -0.454 31.224 31.823 -0.242 0.000 0.666 48 V HN 0.228 nan 8.190 nan 0.000 0.456 49 L N -0.180 121.034 121.223 -0.016 0.000 2.083 49 L HA -0.157 4.183 4.340 0.000 0.000 0.209 49 L C 2.635 179.518 176.870 0.022 0.000 1.083 49 L CA 1.531 56.373 54.840 0.004 0.000 0.752 49 L CB -0.728 41.330 42.059 -0.002 0.000 0.899 49 L HN 0.319 nan 8.230 nan 0.000 0.433 50 S N -0.623 115.092 115.700 0.025 0.000 2.348 50 S HA -0.182 4.288 4.470 0.000 0.000 0.221 50 S C 2.032 176.654 174.600 0.036 0.000 1.033 50 S CA 1.909 60.116 58.200 0.011 0.000 1.010 50 S CB -0.330 62.866 63.200 -0.007 0.000 0.891 50 S HN 0.424 nan 8.310 nan 0.000 0.442 51 T N 2.643 117.261 114.554 0.107 0.000 2.684 51 T HA -0.104 4.246 4.350 0.000 0.000 0.267 51 T C 1.853 176.679 174.700 0.210 0.000 1.036 51 T CA 1.477 63.679 62.100 0.171 0.000 1.148 51 T CB -0.389 68.663 68.868 0.308 0.000 0.863 51 T HN 0.301 nan 8.240 nan 0.000 0.436 52 M N 0.583 120.268 119.600 0.142 0.000 2.080 52 M HA -0.180 4.300 4.480 0.000 0.000 0.260 52 M C 2.605 178.974 176.300 0.115 0.000 1.068 52 M CA 1.665 57.040 55.300 0.124 0.000 1.109 52 M CB -0.375 32.257 32.600 0.053 0.000 1.342 52 M HN 0.115 nan 8.290 nan 0.000 0.405 53 Q N 0.346 120.183 119.800 0.062 0.000 2.124 53 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 53 Q C 1.762 177.769 176.000 0.012 0.000 0.977 53 Q CA 1.582 57.404 55.803 0.032 0.000 0.850 53 Q CB -0.457 28.287 28.738 0.010 0.000 0.901 53 Q HN 0.388 nan 8.270 nan 0.000 0.429 54 V N 0.033 119.940 119.914 -0.013 0.000 2.255 54 V HA -0.253 3.867 4.120 0.000 0.000 0.247 54 V C 1.888 177.872 176.094 -0.183 0.000 1.051 54 V CA 2.042 64.265 62.300 -0.129 0.000 1.018 54 V CB -0.669 31.020 31.823 -0.224 0.000 0.641 54 V HN 0.340 nan 8.190 nan 0.000 0.445 55 F N -0.148 119.777 119.950 -0.041 0.000 2.293 55 F HA -0.060 4.467 4.527 0.000 0.000 0.300 55 F C 2.550 178.333 175.800 -0.029 0.000 1.086 55 F CA 1.222 59.199 58.000 -0.039 0.000 1.375 55 F CB -0.336 38.635 39.000 -0.049 0.000 1.045 55 F HN -0.034 nan 8.300 nan 0.000 0.516 56 R N 0.170 120.741 120.500 0.119 0.000 2.075 56 R HA -0.135 4.205 4.340 0.000 0.000 0.232 56 R C 1.633 177.942 176.300 0.015 0.000 1.126 56 R CA 1.519 57.656 56.100 0.062 0.000 0.963 56 R CB -0.415 29.911 30.300 0.043 0.000 0.858 56 R HN 0.183 nan 8.270 nan 0.000 0.435 57 D N 0.419 120.810 120.400 -0.016 0.000 2.218 57 D HA -0.113 4.527 4.640 0.000 0.000 0.204 57 D C 1.134 177.389 176.300 -0.076 0.000 0.976 57 D CA 0.947 54.919 54.000 -0.047 0.000 0.853 57 D CB 0.074 40.839 40.800 -0.057 0.000 0.939 57 D HN 0.055 nan 8.370 nan 0.000 0.481 58 L N -0.659 120.518 121.223 -0.077 0.000 2.627 58 L HA 0.268 4.609 4.340 0.000 0.000 0.232 58 L C 1.692 178.549 176.870 -0.022 0.000 1.150 58 L CA 0.422 55.214 54.840 -0.081 0.000 0.917 58 L CB -0.343 41.658 42.059 -0.096 0.000 1.104 58 L HN 0.153 nan 8.230 nan 0.000 0.445 59 G N -1.449 107.346 108.800 -0.008 0.000 2.175 59 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 59 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 59 G C 0.270 175.196 174.900 0.042 0.000 0.982 59 G CA 0.071 45.177 45.100 0.009 0.000 0.641 59 G HN 0.116 nan 8.290 nan 0.000 0.527 60 V N 1.288 121.250 119.914 0.079 0.000 2.498 60 V HA 0.352 4.472 4.120 0.000 0.000 0.279 60 V C 0.706 176.835 176.094 0.059 0.000 1.048 60 V CA -0.498 61.853 62.300 0.086 0.000 0.967 60 V CB 1.570 33.479 31.823 0.144 0.000 0.988 60 V HN 0.363 nan 8.190 nan 0.000 0.473 61 E N 5.009 125.232 120.200 0.038 0.000 2.217 61 E HA 0.382 4.732 4.350 0.000 0.000 0.279 61 E C -0.814 175.797 176.600 0.019 0.000 1.068 61 E CA 0.059 56.474 56.400 0.025 0.000 0.882 61 E CB 0.786 30.497 29.700 0.018 0.000 1.039 61 E HN 0.516 nan 8.360 nan 0.000 0.418 62 I N 3.298 123.879 120.570 0.017 0.000 2.476 62 I HA 0.160 4.330 4.170 0.000 0.000 0.281 62 I C -0.258 175.859 176.117 0.000 0.000 1.040 62 I CA -0.395 60.909 61.300 0.007 0.000 1.094 62 I CB 1.601 39.611 38.000 0.017 0.000 1.219 62 I HN 0.440 nan 8.210 nan 0.000 0.450 63 E N 5.642 125.835 120.200 -0.011 0.000 2.166 63 E HA 0.210 4.560 4.350 0.000 0.000 0.275 63 E C -1.361 175.223 176.600 -0.026 0.000 0.941 63 E CA -0.589 55.803 56.400 -0.014 0.000 0.784 63 E CB 1.787 31.479 29.700 -0.013 0.000 1.115 63 E HN 0.434 nan 8.360 nan 0.000 0.399 64 D N 4.832 125.220 120.400 -0.021 0.000 2.454 64 D HA 0.215 4.855 4.640 0.000 0.000 0.225 64 D C -1.215 175.072 176.300 -0.021 0.000 1.081 64 D CA -0.284 53.700 54.000 -0.028 0.000 0.864 64 D CB 0.490 41.279 40.800 -0.019 0.000 1.040 64 D HN 0.319 nan 8.370 nan 0.000 0.517 65 K N 2.861 123.243 120.400 -0.029 0.000 2.427 65 K HA 0.266 4.586 4.320 0.000 0.000 0.252 65 K C -0.741 175.850 176.600 -0.016 0.000 0.931 65 K CA -0.531 55.745 56.287 -0.017 0.000 0.793 65 K CB 0.976 33.467 32.500 -0.015 0.000 1.211 65 K HN 0.119 nan 8.250 nan 0.000 0.426 66 D N 3.277 123.675 120.400 -0.003 0.000 2.692 66 D HA -0.211 4.429 4.640 0.000 0.000 0.233 66 D C 0.709 177.014 176.300 0.009 0.000 1.172 66 D CA 1.882 55.887 54.000 0.007 0.000 0.636 66 D CB -1.154 39.655 40.800 0.014 0.000 1.028 66 D HN 1.082 nan 8.370 nan 0.000 0.419 67 G N -2.362 106.438 108.800 0.001 0.000 2.212 67 G HA2 -0.329 3.631 3.960 0.000 0.000 0.266 67 G HA3 -0.329 3.631 3.960 0.000 0.000 0.266 67 G C 0.391 175.272 174.900 -0.032 0.000 0.978 67 G CA 0.425 45.526 45.100 0.002 0.000 0.632 67 G HN 0.620 nan 8.290 nan 0.000 0.537 68 V N 2.449 122.320 119.914 -0.071 0.000 2.513 68 V HA 0.610 4.730 4.120 0.000 0.000 0.299 68 V C 0.409 176.401 176.094 -0.169 0.000 1.035 68 V CA -1.128 61.058 62.300 -0.191 0.000 0.889 68 V CB 1.863 33.539 31.823 -0.245 0.000 0.988 68 V HN 0.213 nan 8.190 nan 0.000 0.440 69 I N 3.398 123.844 120.570 -0.208 0.000 2.315 69 I HA 0.369 4.539 4.170 0.000 0.000 0.291 69 I C 0.326 176.359 176.117 -0.141 0.000 1.006 69 I CA 0.157 61.377 61.300 -0.133 0.000 1.265 69 I CB 1.194 39.135 38.000 -0.100 0.000 1.387 69 I HN 0.572 nan 8.210 nan 0.000 0.475 70 T N 6.161 120.661 114.554 -0.089 0.000 2.791 70 T HA 0.496 4.846 4.350 0.000 0.000 0.288 70 T C -0.037 174.643 174.700 -0.033 0.000 0.999 70 T CA -0.403 61.658 62.100 -0.065 0.000 0.952 70 T CB 1.721 70.559 68.868 -0.050 0.000 0.938 70 T HN 0.222 nan 8.240 nan 0.000 0.444 71 V N 4.670 124.573 119.914 -0.019 0.000 2.417 71 V HA 0.352 4.472 4.120 0.000 0.000 0.291 71 V C -0.199 175.902 176.094 0.011 0.000 1.024 71 V CA -0.950 61.345 62.300 -0.008 0.000 0.861 71 V CB 1.729 33.540 31.823 -0.019 0.000 0.985 71 V HN 0.711 nan 8.190 nan 0.000 0.436 72 Q N 3.487 123.294 119.800 0.013 0.000 2.441 72 Q HA 0.325 4.665 4.340 0.000 0.000 0.234 72 Q C 0.600 176.618 176.000 0.030 0.000 1.078 72 Q CA -0.099 55.718 55.803 0.023 0.000 0.907 72 Q CB 1.335 30.086 28.738 0.021 0.000 1.269 72 Q HN 0.911 nan 8.270 nan 0.000 0.502 73 G N 0.806 109.631 108.800 0.041 0.000 2.474 73 G HA2 0.176 4.136 3.960 0.000 0.000 0.233 73 G HA3 0.176 4.136 3.960 0.000 0.000 0.233 73 G C 0.873 175.803 174.900 0.049 0.000 1.278 73 G CA -0.178 44.950 45.100 0.048 0.000 0.861 73 G HN 0.508 nan 8.290 nan 0.000 0.567 74 V N 0.457 120.402 119.914 0.052 0.000 3.578 74 V HA 0.616 4.736 4.120 0.000 0.000 0.290 74 V C 1.447 177.578 176.094 0.061 0.000 1.376 74 V CA 0.986 63.320 62.300 0.058 0.000 1.083 74 V CB -0.575 31.289 31.823 0.069 0.000 0.911 74 V HN 1.900 nan 8.190 nan 0.000 0.433 75 G N 0.852 109.690 108.800 0.063 0.000 2.698 75 G HA2 -0.178 3.782 3.960 0.000 0.000 0.200 75 G HA3 -0.178 3.782 3.960 0.000 0.000 0.200 75 G C 0.343 175.285 174.900 0.069 0.000 2.083 75 G CA 0.429 45.568 45.100 0.066 0.000 1.629 75 G HN 1.118 nan 8.290 nan 0.000 0.565 76 M N -1.346 118.292 119.600 0.063 0.000 2.798 76 M HA 0.416 4.896 4.480 0.000 0.000 0.441 76 M C 0.675 177.004 176.300 0.048 0.000 1.360 76 M CA 1.462 56.797 55.300 0.058 0.000 1.043 76 M CB -0.667 31.972 32.600 0.066 0.000 2.265 76 M HN 1.986 nan 8.290 nan 0.000 0.898 77 A N -0.159 122.692 122.820 0.051 0.000 2.568 77 A HA 0.808 5.128 4.320 0.000 0.000 0.287 77 A C 1.138 178.762 177.584 0.066 0.000 0.967 77 A CA 0.240 52.304 52.037 0.045 0.000 1.004 77 A CB -0.469 18.552 19.000 0.034 0.000 1.233 77 A HN 0.729 nan 8.150 nan 0.000 0.513 78 G N -0.433 108.413 108.800 0.077 0.000 3.088 78 G HA2 0.386 4.346 3.960 0.000 0.000 0.217 78 G HA3 0.386 4.346 3.960 0.000 0.000 0.217 78 G C 0.305 175.272 174.900 0.112 0.000 1.159 78 G CA 0.004 45.155 45.100 0.085 0.000 0.760 78 G HN 0.278 nan 8.290 nan 0.000 0.550 79 L N 1.075 122.386 121.223 0.147 0.000 2.461 79 L HA 0.320 4.660 4.340 0.000 0.000 0.272 79 L C 0.364 177.380 176.870 0.242 0.000 1.197 79 L CA 0.258 55.213 54.840 0.192 0.000 0.836 79 L CB 0.815 43.010 42.059 0.226 0.000 1.105 79 L HN 0.064 nan 8.230 nan 0.000 0.477 80 K N 1.660 122.111 120.400 0.085 0.000 2.267 80 K HA 0.704 5.024 4.320 0.000 0.000 0.246 80 K C -0.540 175.685 176.600 -0.625 0.000 0.954 80 K CA -0.948 55.267 56.287 -0.119 0.000 0.824 80 K CB 1.589 34.032 32.500 -0.095 0.000 1.167 80 K HN 0.681 nan 8.250 nan 0.000 0.431 81 A N 3.622 125.767 122.820 -1.124 0.000 2.546 81 A HA 0.160 4.480 4.320 0.000 0.000 0.243 81 A C -1.916 175.309 177.584 -0.598 0.000 1.063 81 A CA -0.654 50.537 52.037 -1.410 0.000 0.757 81 A CB -0.672 17.786 19.000 -0.903 0.000 0.991 81 A HN 0.439 nan 8.150 nan 0.000 0.503 82 P HA 0.131 nan 4.420 nan 0.000 0.277 82 P C 0.265 177.475 177.300 -0.151 0.000 1.240 82 P CA -0.350 62.619 63.100 -0.218 0.000 0.798 82 P CB 1.020 32.630 31.700 -0.150 0.000 0.979 83 Q N 1.652 121.391 119.800 -0.101 0.000 2.172 83 Q HA -0.024 4.316 4.340 0.000 0.000 0.200 83 Q C -0.039 175.931 176.000 -0.051 0.000 0.964 83 Q CA 1.596 57.356 55.803 -0.071 0.000 0.855 83 Q CB -0.437 28.270 28.738 -0.053 0.000 0.918 83 Q HN 0.418 nan 8.270 nan 0.000 0.444 84 N N -0.271 118.407 118.700 -0.036 0.000 3.229 84 N HA 0.565 5.305 4.740 0.000 0.000 0.315 84 N C -1.124 174.396 175.510 0.017 0.000 1.520 84 N CA -0.176 52.865 53.050 -0.014 0.000 0.769 84 N CB 0.820 39.305 38.487 -0.003 0.000 1.766 84 N HN 0.225 nan 8.380 nan 0.000 0.618 85 A N 0.473 123.322 122.820 0.050 0.000 2.445 85 A HA 0.382 4.702 4.320 0.000 0.000 0.242 85 A C 0.104 177.856 177.584 0.279 0.000 1.075 85 A CA -0.112 52.016 52.037 0.152 0.000 0.777 85 A CB -0.301 18.756 19.000 0.095 0.000 1.013 85 A HN 0.495 nan 8.150 nan 0.000 0.493 86 L N 2.425 123.771 121.223 0.204 0.000 2.281 86 L HA 0.176 4.516 4.340 0.000 0.000 0.285 86 L C 0.406 177.172 176.870 -0.172 0.000 1.074 86 L CA -0.512 54.348 54.840 0.034 0.000 0.817 86 L CB 0.383 42.404 42.059 -0.064 0.000 1.168 86 L HN 0.699 nan 8.230 nan 0.000 0.434 87 N N 4.474 122.998 118.700 -0.293 0.000 2.469 87 N HA 0.154 4.894 4.740 0.000 0.000 0.239 87 N C 0.477 175.692 175.510 -0.491 0.000 1.053 87 N CA -0.295 52.281 53.050 -0.791 0.000 0.937 87 N CB 0.989 39.272 38.487 -0.341 0.000 1.163 87 N HN 0.531 nan 8.380 nan 0.000 0.509 88 M N 1.860 121.137 119.600 -0.538 0.000 2.561 88 M HA 0.152 4.632 4.480 0.000 0.000 0.238 88 M C 1.453 177.623 176.300 -0.218 0.000 1.131 88 M CA 0.111 55.236 55.300 -0.291 0.000 1.046 88 M CB -1.411 31.045 32.600 -0.240 0.000 1.532 88 M HN 0.645 nan 8.290 nan 0.000 0.497 89 G N 2.563 111.205 108.800 -0.265 0.000 2.660 89 G HA2 -0.395 3.565 3.960 0.000 0.000 0.321 89 G HA3 -0.395 3.565 3.960 0.000 0.000 0.321 89 G C 0.692 175.537 174.900 -0.090 0.000 1.246 89 G CA 0.699 45.715 45.100 -0.141 0.000 1.000 89 G HN 0.511 nan 8.290 nan 0.000 0.550 90 N N 0.999 119.668 118.700 -0.051 0.000 2.254 90 N HA 0.069 4.809 4.740 0.000 0.000 0.190 90 N C 0.919 176.414 175.510 -0.025 0.000 1.107 90 N CA 1.188 54.222 53.050 -0.027 0.000 0.869 90 N CB 0.166 38.645 38.487 -0.013 0.000 0.983 90 N HN 0.588 nan 8.380 nan 0.000 0.487 91 S N -0.023 115.657 115.700 -0.035 0.000 2.429 91 S HA 0.274 4.744 4.470 0.000 0.000 0.292 91 S C 1.324 175.882 174.600 -0.070 0.000 1.183 91 S CA -0.212 57.970 58.200 -0.030 0.000 1.088 91 S CB 0.250 63.446 63.200 -0.007 0.000 1.018 91 S HN 0.407 nan 8.310 nan 0.000 0.511 92 G N 3.838 112.612 108.800 -0.042 0.000 2.403 92 G HA2 -0.128 3.833 3.960 0.000 0.000 0.216 92 G HA3 -0.128 3.833 3.960 0.000 0.000 0.216 92 G C 1.347 176.196 174.900 -0.085 0.000 1.154 92 G CA 1.014 46.088 45.100 -0.044 0.000 0.784 92 G HN 0.686 nan 8.290 nan 0.000 0.538 93 T N 1.434 115.910 114.554 -0.129 0.000 2.684 93 T HA -0.134 4.216 4.350 0.000 0.000 0.267 93 T C 2.838 177.363 174.700 -0.292 0.000 1.036 93 T CA 1.610 63.581 62.100 -0.214 0.000 1.148 93 T CB -0.291 68.368 68.868 -0.349 0.000 0.863 93 T HN 0.263 nan 8.240 nan 0.000 0.436 94 S N 1.023 116.501 115.700 -0.370 0.000 2.353 94 S HA -0.027 4.443 4.470 0.000 0.000 0.222 94 S C 2.020 176.519 174.600 -0.168 0.000 1.035 94 S CA 1.088 59.130 58.200 -0.264 0.000 1.025 94 S CB -0.482 62.608 63.200 -0.184 0.000 0.902 94 S HN 0.462 nan 8.310 nan 0.000 0.440 95 I N 1.362 121.848 120.570 -0.141 0.000 2.252 95 I HA -0.192 3.978 4.170 0.000 0.000 0.245 95 I C 2.501 178.566 176.117 -0.087 0.000 1.102 95 I CA 1.239 62.472 61.300 -0.112 0.000 1.385 95 I CB -0.025 37.919 38.000 -0.093 0.000 1.064 95 I HN 0.171 nan 8.210 nan 0.000 0.414 96 R N 0.486 120.942 120.500 -0.074 0.000 2.062 96 R HA -0.098 4.242 4.340 0.000 0.000 0.231 96 R C 2.255 178.536 176.300 -0.031 0.000 1.136 96 R CA 1.324 57.397 56.100 -0.045 0.000 0.948 96 R CB -0.685 29.599 30.300 -0.028 0.000 0.845 96 R HN 0.403 nan 8.270 nan 0.000 0.430 97 L N 0.590 121.793 121.223 -0.034 0.000 2.056 97 L HA -0.123 4.217 4.340 0.000 0.000 0.207 97 L C 2.508 179.334 176.870 -0.074 0.000 1.078 97 L CA 1.351 56.197 54.840 0.011 0.000 0.749 97 L CB -0.565 41.500 42.059 0.011 0.000 0.901 97 L HN 0.156 nan 8.230 nan 0.000 0.433 98 I N -0.569 119.926 120.570 -0.125 0.000 2.614 98 I HA -0.208 3.962 4.170 0.000 0.000 0.258 98 I C 2.558 178.597 176.117 -0.130 0.000 1.189 98 I CA 0.607 61.809 61.300 -0.163 0.000 1.462 98 I CB -0.174 37.699 38.000 -0.211 0.000 1.092 98 I HN 0.171 nan 8.210 nan 0.000 0.442 99 S N 0.907 116.552 115.700 -0.091 0.000 2.368 99 S HA -0.134 4.336 4.470 0.000 0.000 0.225 99 S C 2.155 176.718 174.600 -0.063 0.000 1.030 99 S CA 1.521 59.677 58.200 -0.074 0.000 0.999 99 S CB -0.606 62.559 63.200 -0.058 0.000 0.844 99 S HN 0.646 nan 8.310 nan 0.000 0.459 100 G N 0.951 109.732 108.800 -0.032 0.000 2.408 100 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 100 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 100 G C 1.406 176.305 174.900 -0.001 0.000 1.150 100 G CA 0.731 45.834 45.100 0.006 0.000 0.776 100 G HN 0.421 nan 8.290 nan 0.000 0.542 101 V N 0.882 120.759 119.914 -0.061 0.000 2.490 101 V HA -0.062 4.058 4.120 0.000 0.000 0.250 101 V C 2.582 178.626 176.094 -0.083 0.000 1.061 101 V CA 1.204 63.440 62.300 -0.108 0.000 1.064 101 V CB -0.239 31.467 31.823 -0.195 0.000 0.670 101 V HN 0.347 nan 8.190 nan 0.000 0.461 102 L N -0.152 121.009 121.223 -0.104 0.000 2.592 102 L HA 0.192 4.532 4.340 0.000 0.000 0.227 102 L C 2.477 179.252 176.870 -0.158 0.000 1.127 102 L CA 0.538 55.295 54.840 -0.139 0.000 0.884 102 L CB -0.626 41.355 42.059 -0.130 0.000 1.065 102 L HN 0.293 nan 8.230 nan 0.000 0.457 103 A N 0.736 123.493 122.820 -0.105 0.000 2.042 103 A HA -0.182 4.138 4.320 0.000 0.000 0.222 103 A C 2.086 179.602 177.584 -0.113 0.000 1.167 103 A CA 1.961 53.941 52.037 -0.095 0.000 0.649 103 A CB -0.665 18.300 19.000 -0.059 0.000 0.809 103 A HN 0.464 nan 8.150 nan 0.000 0.457 104 G N -1.936 106.790 108.800 -0.124 0.000 3.324 104 G HA2 0.446 4.406 3.960 0.000 0.000 0.251 104 G HA3 0.446 4.406 3.960 0.000 0.000 0.251 104 G C 0.413 175.187 174.900 -0.209 0.000 1.072 104 G CA 0.553 45.577 45.100 -0.127 0.000 0.787 104 G HN 0.758 nan 8.290 nan 0.000 0.537 105 A N 0.982 123.589 122.820 -0.355 0.000 2.438 105 A HA 0.397 4.717 4.320 0.000 0.000 0.280 105 A C 0.002 177.101 177.584 -0.808 0.000 1.160 105 A CA -0.245 51.353 52.037 -0.732 0.000 0.821 105 A CB 0.240 18.543 19.000 -1.161 0.000 1.101 105 A HN 0.081 nan 8.150 nan 0.000 0.515 106 D N 3.216 123.306 120.400 -0.516 0.000 2.767 106 D HA 0.401 5.041 4.640 0.000 0.000 0.231 106 D C -0.665 175.573 176.300 -0.102 0.000 1.105 106 D CA 0.468 54.322 54.000 -0.243 0.000 1.024 106 D CB -0.940 39.820 40.800 -0.067 0.000 1.123 106 D HN 0.365 nan 8.370 nan 0.000 0.470 107 F N -1.543 118.397 119.950 -0.017 0.000 2.807 107 F HA 0.439 4.966 4.527 0.000 0.000 0.316 107 F C -0.876 174.911 175.800 -0.023 0.000 1.162 107 F CA -1.468 56.521 58.000 -0.018 0.000 0.910 107 F CB 0.680 39.668 39.000 -0.020 0.000 1.314 107 F HN -0.145 nan 8.300 nan 0.000 0.454 108 E N 0.982 121.369 120.200 0.312 0.000 2.214 108 E HA 0.728 5.078 4.350 0.000 0.000 0.274 108 E C -1.873 174.865 176.600 0.230 0.000 0.977 108 E CA -1.005 55.507 56.400 0.186 0.000 0.827 108 E CB 2.289 32.044 29.700 0.091 0.000 1.130 108 E HN 0.773 nan 8.360 nan 0.000 0.394 109 V N 2.582 122.587 119.914 0.151 0.000 3.087 109 V HA 0.377 4.497 4.120 0.000 0.000 0.306 109 V C -1.661 174.474 176.094 0.067 0.000 1.187 109 V CA -0.568 61.802 62.300 0.116 0.000 0.999 109 V CB 2.160 34.079 31.823 0.160 0.000 1.049 109 V HN 0.875 nan 8.190 nan 0.000 0.431 110 E N 4.335 124.572 120.200 0.063 0.000 2.183 110 E HA 0.662 5.012 4.350 0.000 0.000 0.271 110 E C -1.298 175.373 176.600 0.118 0.000 0.919 110 E CA -0.766 55.677 56.400 0.073 0.000 0.781 110 E CB 1.836 31.571 29.700 0.058 0.000 1.140 110 E HN 0.716 nan 8.360 nan 0.000 0.402 111 M N 5.178 124.845 119.600 0.111 0.000 2.134 111 M HA 0.378 4.858 4.480 0.000 0.000 0.310 111 M C -1.159 175.234 176.300 0.155 0.000 0.966 111 M CA -0.878 54.478 55.300 0.093 0.000 0.922 111 M CB 0.957 33.552 32.600 -0.009 0.000 1.537 111 M HN 0.411 nan 8.290 nan 0.000 0.424 112 F N 0.599 120.532 119.950 -0.028 0.000 2.631 112 F HA 1.074 5.601 4.527 0.000 0.000 0.328 112 F C -0.216 175.573 175.800 -0.018 0.000 1.067 112 F CA -0.984 57.004 58.000 -0.020 0.000 0.969 112 F CB 1.194 40.184 39.000 -0.016 0.000 1.332 112 F HN 0.535 nan 8.300 nan 0.000 0.490 113 G N -0.172 108.582 108.800 -0.076 0.000 2.870 113 G HA2 0.475 4.435 3.960 0.000 0.000 0.299 113 G HA3 0.475 4.435 3.960 0.000 0.000 0.299 113 G C -1.833 173.082 174.900 0.026 0.000 1.324 113 G CA -0.503 44.495 45.100 -0.170 0.000 0.808 113 G HN 0.911 nan 8.290 nan 0.000 0.535 114 D N -1.012 119.392 120.400 0.005 0.000 2.414 114 D HA 0.174 4.814 4.640 0.000 0.000 0.259 114 D C 1.232 177.566 176.300 0.058 0.000 1.269 114 D CA 0.244 54.276 54.000 0.053 0.000 1.028 114 D CB 0.294 41.115 40.800 0.034 0.000 1.093 114 D HN 0.359 nan 8.370 nan 0.000 0.545 115 D N -0.220 120.216 120.400 0.060 0.000 2.106 115 D HA -0.296 4.344 4.640 0.000 0.000 0.191 115 D C 1.804 178.133 176.300 0.048 0.000 0.997 115 D CA 2.961 56.995 54.000 0.056 0.000 0.834 115 D CB -1.131 39.705 40.800 0.060 0.000 0.956 115 D HN 0.428 nan 8.370 nan 0.000 0.448 116 S N 0.672 116.402 115.700 0.050 0.000 2.359 116 S HA -0.155 4.316 4.470 0.000 0.000 0.224 116 S C 2.167 176.785 174.600 0.030 0.000 1.035 116 S CA 0.970 59.197 58.200 0.045 0.000 1.018 116 S CB -0.914 62.321 63.200 0.058 0.000 0.876 116 S HN 0.291 nan 8.310 nan 0.000 0.448 117 L N 2.074 123.311 121.223 0.023 0.000 2.042 117 L HA -0.029 4.311 4.340 0.000 0.000 0.210 117 L C 2.210 179.088 176.870 0.013 0.000 1.076 117 L CA 2.044 56.890 54.840 0.009 0.000 0.749 117 L CB -1.706 40.345 42.059 -0.014 0.000 0.893 117 L HN 0.398 nan 8.230 nan 0.000 0.432 118 S N -0.315 115.400 115.700 0.026 0.000 2.537 118 S HA -0.123 4.347 4.470 0.000 0.000 0.240 118 S C 1.592 176.206 174.600 0.022 0.000 0.981 118 S CA 0.819 59.039 58.200 0.032 0.000 0.948 118 S CB -0.095 63.134 63.200 0.048 0.000 0.759 118 S HN 0.481 nan 8.310 nan 0.000 0.531 119 K N 0.425 120.836 120.400 0.017 0.000 2.353 119 K HA 0.163 4.483 4.320 0.000 0.000 0.195 119 K C 0.173 176.777 176.600 0.006 0.000 1.031 119 K CA 0.077 56.370 56.287 0.010 0.000 1.079 119 K CB 0.417 32.921 32.500 0.006 0.000 0.857 119 K HN 0.222 nan 8.250 nan 0.000 0.535 120 R N 2.247 122.751 120.500 0.007 0.000 2.368 120 R HA 0.204 4.544 4.340 0.000 0.000 0.302 120 R C -2.529 173.773 176.300 0.004 0.000 1.002 120 R CA -2.015 54.088 56.100 0.005 0.000 0.929 120 R CB 0.574 30.878 30.300 0.007 0.000 1.073 120 R HN -0.053 nan 8.270 nan 0.000 0.464 121 P HA 0.021 nan 4.420 nan 0.000 0.271 121 P C -0.266 177.034 177.300 0.001 0.000 1.216 121 P CA 0.067 63.169 63.100 0.003 0.000 0.771 121 P CB 0.917 32.620 31.700 0.005 0.000 0.864 122 M N 1.371 120.970 119.600 -0.002 0.000 2.306 122 M HA 0.027 4.507 4.480 0.000 0.000 0.292 122 M C 1.180 177.474 176.300 -0.010 0.000 1.018 122 M CA 0.225 55.520 55.300 -0.009 0.000 1.007 122 M CB -0.693 31.899 32.600 -0.013 0.000 1.510 122 M HN 0.338 nan 8.290 nan 0.000 0.537 123 D N 1.739 122.137 120.400 -0.002 0.000 2.182 123 D HA -0.232 4.408 4.640 0.000 0.000 0.201 123 D C 1.667 177.969 176.300 0.002 0.000 0.986 123 D CA 1.240 55.240 54.000 0.000 0.000 0.847 123 D CB -0.582 40.223 40.800 0.009 0.000 0.942 123 D HN 0.527 nan 8.370 nan 0.000 0.467 124 R N 0.469 120.975 120.500 0.010 0.000 2.159 124 R HA -0.035 4.305 4.340 0.000 0.000 0.237 124 R C 2.138 178.425 176.300 -0.021 0.000 1.131 124 R CA 1.150 57.263 56.100 0.023 0.000 0.982 124 R CB -0.610 29.708 30.300 0.031 0.000 0.868 124 R HN 0.243 nan 8.270 nan 0.000 0.453 125 V N 1.443 121.332 119.914 -0.042 0.000 3.212 125 V HA -0.097 4.023 4.120 0.000 0.000 0.244 125 V C 2.256 178.292 176.094 -0.096 0.000 1.151 125 V CA 1.501 63.753 62.300 -0.080 0.000 1.119 125 V CB 0.547 32.338 31.823 -0.053 0.000 0.838 125 V HN 0.636 nan 8.190 nan 0.000 0.470 126 T N -1.224 113.292 114.554 -0.063 0.000 2.777 126 T HA -0.204 4.146 4.350 0.000 0.000 0.266 126 T C 1.951 176.610 174.700 -0.069 0.000 1.040 126 T CA 1.934 63.999 62.100 -0.058 0.000 1.141 126 T CB -0.570 68.278 68.868 -0.033 0.000 0.868 126 T HN 0.402 nan 8.240 nan 0.000 0.444 127 L N 2.321 123.507 121.223 -0.062 0.000 1.955 127 L HA -0.026 4.314 4.340 0.000 0.000 0.213 127 L C -0.176 176.622 176.870 -0.120 0.000 1.072 127 L CA 1.917 56.728 54.840 -0.047 0.000 0.755 127 L CB -0.971 41.097 42.059 0.015 0.000 0.888 127 L HN 0.218 nan 8.230 nan 0.000 0.432 128 P HA -0.180 nan 4.420 nan 0.000 0.217 128 P C 1.880 179.024 177.300 -0.259 0.000 1.150 128 P CA 1.321 64.117 63.100 -0.507 0.000 0.832 128 P CB -0.053 30.939 31.700 -1.179 0.000 0.787 129 L N 0.124 121.227 121.223 -0.199 0.000 2.191 129 L HA -0.100 4.240 4.340 0.000 0.000 0.212 129 L C 2.506 179.325 176.870 -0.084 0.000 1.103 129 L CA 1.835 56.601 54.840 -0.123 0.000 0.769 129 L CB -1.189 40.810 42.059 -0.100 0.000 0.908 129 L HN -0.071 nan 8.230 nan 0.000 0.438 130 K N -0.726 119.630 120.400 -0.072 0.000 2.365 130 K HA -0.093 4.227 4.320 0.000 0.000 0.199 130 K C 1.887 178.470 176.600 -0.028 0.000 1.045 130 K CA 0.574 56.836 56.287 -0.043 0.000 0.962 130 K CB 0.008 32.490 32.500 -0.030 0.000 0.759 130 K HN 0.295 nan 8.250 nan 0.000 0.469 131 K N 0.338 120.720 120.400 -0.031 0.000 2.288 131 K HA 0.013 4.333 4.320 0.000 0.000 0.201 131 K C 1.694 178.295 176.600 0.002 0.000 1.048 131 K CA 0.924 57.211 56.287 0.001 0.000 0.956 131 K CB 0.082 32.597 32.500 0.025 0.000 0.746 131 K HN 0.148 nan 8.250 nan 0.000 0.461 132 M N -0.738 118.849 119.600 -0.022 0.000 2.556 132 M HA 0.093 4.573 4.480 0.000 0.000 0.245 132 M C 0.789 177.076 176.300 -0.021 0.000 1.128 132 M CA 0.642 55.930 55.300 -0.020 0.000 1.069 132 M CB 0.769 33.345 32.600 -0.040 0.000 1.469 132 M HN 0.355 nan 8.290 nan 0.000 0.494 133 G N 0.715 109.501 108.800 -0.023 0.000 2.148 133 G HA2 -0.160 3.800 3.960 0.000 0.000 0.203 133 G HA3 -0.160 3.800 3.960 0.000 0.000 0.203 133 G C -0.101 174.777 174.900 -0.035 0.000 0.993 133 G CA -0.505 44.581 45.100 -0.023 0.000 0.661 133 G HN 0.266 nan 8.290 nan 0.000 0.518 134 V N 1.002 120.890 119.914 -0.043 0.000 2.607 134 V HA 0.616 4.736 4.120 0.000 0.000 0.289 134 V C 0.770 176.838 176.094 -0.044 0.000 1.053 134 V CA -0.028 62.240 62.300 -0.053 0.000 0.996 134 V CB 1.798 33.583 31.823 -0.063 0.000 0.995 134 V HN 0.286 nan 8.190 nan 0.000 0.476 135 S N 5.817 121.491 115.700 -0.043 0.000 2.423 135 S HA 0.653 5.123 4.470 0.000 0.000 0.317 135 S C -0.366 174.215 174.600 -0.031 0.000 1.065 135 S CA -0.372 57.809 58.200 -0.031 0.000 1.111 135 S CB -0.157 63.027 63.200 -0.025 0.000 0.968 135 S HN 0.583 nan 8.310 nan 0.000 0.474 136 I N 1.080 121.633 120.570 -0.028 0.000 2.571 136 I HA 0.767 4.938 4.170 0.000 0.000 0.289 136 I C -0.595 175.512 176.117 -0.018 0.000 1.115 136 I CA -0.759 60.526 61.300 -0.025 0.000 1.045 136 I CB 2.188 40.167 38.000 -0.035 0.000 1.238 136 I HN 0.482 nan 8.210 nan 0.000 0.424 137 S N 3.005 118.699 115.700 -0.011 0.000 2.536 137 S HA 0.935 5.405 4.470 0.000 0.000 0.271 137 S C -0.454 174.145 174.600 -0.001 0.000 1.134 137 S CA -0.324 57.873 58.200 -0.006 0.000 0.897 137 S CB 1.901 65.098 63.200 -0.004 0.000 1.094 137 S HN 1.111 nan 8.310 nan 0.000 0.473 138 G N 0.863 109.664 108.800 0.000 0.000 3.212 138 G HA2 0.619 4.579 3.960 0.000 0.000 0.188 138 G HA3 0.619 4.579 3.960 0.000 0.000 0.188 138 G C -1.319 173.584 174.900 0.006 0.000 1.254 138 G CA -0.695 44.408 45.100 0.005 0.000 0.957 138 G HN 0.629 nan 8.290 nan 0.000 0.596 139 Q N 1.191 120.996 119.800 0.008 0.000 2.256 139 Q HA 0.499 4.839 4.340 0.000 0.000 0.254 139 Q C 0.700 176.703 176.000 0.005 0.000 0.916 139 Q CA 0.388 56.196 55.803 0.007 0.000 0.932 139 Q CB 0.783 29.527 28.738 0.010 0.000 1.207 139 Q HN 1.282 nan 8.270 nan 0.000 0.426 140 T N -0.215 114.342 114.554 0.004 0.000 0.541 140 T HA -0.241 4.109 4.350 0.000 0.000 0.774 140 T C 0.720 175.422 174.700 0.003 0.000 0.992 140 T CA 1.006 63.108 62.100 0.003 0.000 4.077 140 T CB -0.660 68.210 68.868 0.003 0.000 2.303 140 T HN 0.620 nan 8.240 nan 0.000 0.398 141 E N 0.485 120.687 120.200 0.003 0.000 2.204 141 E HA 0.069 4.420 4.350 0.000 0.000 0.194 141 E C 2.311 178.914 176.600 0.005 0.000 0.989 141 E CA 1.250 57.653 56.400 0.004 0.000 0.824 141 E CB -0.201 29.502 29.700 0.005 0.000 0.756 141 E HN 0.568 nan 8.360 nan 0.000 0.477 142 R N 0.883 121.386 120.500 0.005 0.000 2.307 142 R HA -0.023 4.317 4.340 0.000 0.000 0.199 142 R C -0.277 176.025 176.300 0.004 0.000 1.000 142 R CA 0.483 56.586 56.100 0.005 0.000 1.023 142 R CB -0.253 30.050 30.300 0.004 0.000 0.908 142 R HN 0.113 nan 8.270 nan 0.000 0.473 143 D N 1.232 121.634 120.400 0.003 0.000 2.697 143 D HA -0.169 4.472 4.640 0.000 0.000 0.238 143 D C -0.446 175.856 176.300 0.003 0.000 1.152 143 D CA 0.849 54.850 54.000 0.002 0.000 0.666 143 D CB -1.137 39.661 40.800 -0.003 0.000 1.037 143 D HN 0.233 nan 8.370 nan 0.000 0.423 144 L N -0.125 121.102 121.223 0.006 0.000 2.452 144 L HA 0.264 4.604 4.340 0.000 0.000 0.267 144 L C -1.624 175.255 176.870 0.015 0.000 1.188 144 L CA -1.419 53.427 54.840 0.009 0.000 0.821 144 L CB 0.148 42.214 42.059 0.011 0.000 1.102 144 L HN -0.158 nan 8.230 nan 0.000 0.470 145 P HA 0.106 nan 4.420 nan 0.000 0.272 145 P C -2.439 174.891 177.300 0.050 0.000 1.230 145 P CA -0.940 62.182 63.100 0.037 0.000 0.788 145 P CB -0.028 31.694 31.700 0.036 0.000 0.949 146 P HA 0.151 nan 4.420 nan 0.000 0.272 146 P C -0.938 176.393 177.300 0.053 0.000 1.240 146 P CA 0.369 63.523 63.100 0.091 0.000 0.791 146 P CB 0.677 32.440 31.700 0.105 0.000 0.978 147 L N 1.114 122.369 121.223 0.053 0.000 2.354 147 L HA 0.556 4.896 4.340 0.000 0.000 0.269 147 L C 0.787 177.674 176.870 0.028 0.000 1.005 147 L CA -0.893 53.964 54.840 0.027 0.000 0.819 147 L CB 2.141 44.206 42.059 0.009 0.000 1.311 147 L HN 0.262 nan 8.230 nan 0.000 0.423 148 R N 2.623 123.132 120.500 0.015 0.000 2.387 148 R HA 0.714 5.054 4.340 0.000 0.000 0.314 148 R C -1.357 174.946 176.300 0.005 0.000 0.958 148 R CA -0.692 55.417 56.100 0.015 0.000 0.846 148 R CB 2.432 32.738 30.300 0.011 0.000 1.147 148 R HN 0.479 nan 8.270 nan 0.000 0.447 149 L N 2.249 123.477 121.223 0.008 0.000 2.431 149 L HA 0.525 4.865 4.340 0.000 0.000 0.266 149 L C -1.483 175.379 176.870 -0.013 0.000 0.978 149 L CA -0.620 54.213 54.840 -0.012 0.000 0.822 149 L CB 1.985 44.028 42.059 -0.027 0.000 1.310 149 L HN 0.531 nan 8.230 nan 0.000 0.409 150 K N 3.596 123.971 120.400 -0.043 0.000 2.613 150 K HA 0.548 4.868 4.320 0.000 0.000 0.248 150 K C -0.308 176.224 176.600 -0.113 0.000 0.959 150 K CA -0.457 55.790 56.287 -0.067 0.000 0.855 150 K CB 1.658 34.141 32.500 -0.029 0.000 1.143 150 K HN 0.798 nan 8.250 nan 0.000 0.437 151 G N 1.204 109.884 108.800 -0.201 0.000 2.553 151 G HA2 0.359 4.319 3.960 0.000 0.000 0.278 151 G HA3 0.359 4.319 3.960 0.000 0.000 0.278 151 G C -0.522 174.289 174.900 -0.149 0.000 1.349 151 G CA -0.248 44.737 45.100 -0.192 0.000 1.037 151 G HN 0.613 nan 8.290 nan 0.000 0.508 152 T N -2.913 111.568 114.554 -0.121 0.000 2.933 152 T HA 0.421 4.771 4.350 0.000 0.000 0.305 152 T C 0.374 175.031 174.700 -0.071 0.000 1.092 152 T CA -0.938 61.113 62.100 -0.083 0.000 1.008 152 T CB 2.214 71.049 68.868 -0.055 0.000 1.102 152 T HN 0.227 nan 8.240 nan 0.000 0.469 153 K N 1.349 121.717 120.400 -0.053 0.000 2.504 153 K HA 0.079 4.399 4.320 0.000 0.000 0.195 153 K C 0.113 176.699 176.600 -0.024 0.000 1.036 153 K CA 0.369 56.635 56.287 -0.036 0.000 0.984 153 K CB -0.160 32.327 32.500 -0.022 0.000 0.788 153 K HN 0.547 nan 8.250 nan 0.000 0.488 154 N N 1.100 119.785 118.700 -0.024 0.000 2.818 154 N HA 0.130 4.870 4.740 0.000 0.000 0.301 154 N C -0.500 175.001 175.510 -0.016 0.000 1.821 154 N CA -0.144 52.897 53.050 -0.015 0.000 0.930 154 N CB 0.790 39.272 38.487 -0.010 0.000 1.263 154 N HN 0.056 nan 8.380 nan 0.000 0.487 155 L N 1.180 122.391 121.223 -0.020 0.000 2.410 155 L HA 0.193 4.533 4.340 0.000 0.000 0.273 155 L C 0.633 177.498 176.870 -0.008 0.000 1.152 155 L CA 0.030 54.858 54.840 -0.021 0.000 0.855 155 L CB 0.672 42.715 42.059 -0.027 0.000 1.129 155 L HN 0.065 nan 8.230 nan 0.000 0.463 156 R N 5.517 126.015 120.500 -0.004 0.000 2.368 156 R HA 0.368 4.708 4.340 0.000 0.000 0.302 156 R C -2.241 174.063 176.300 0.007 0.000 1.002 156 R CA -1.807 54.301 56.100 0.013 0.000 0.929 156 R CB 0.943 31.259 30.300 0.027 0.000 1.073 156 R HN 0.420 nan 8.270 nan 0.000 0.464 157 P HA -0.073 nan 4.420 nan 0.000 0.269 157 P C -0.603 176.646 177.300 -0.085 0.000 1.211 157 P CA 0.003 63.073 63.100 -0.049 0.000 0.781 157 P CB 0.665 32.340 31.700 -0.042 0.000 0.877 158 I N 2.033 122.489 120.570 -0.191 0.000 2.441 158 I HA 0.320 4.490 4.170 0.000 0.000 0.295 158 I C -0.660 175.256 176.117 -0.334 0.000 0.994 158 I CA -0.897 60.314 61.300 -0.148 0.000 1.144 158 I CB 0.988 38.937 38.000 -0.085 0.000 1.314 158 I HN 0.267 nan 8.210 nan 0.000 0.445 159 H N 7.052 126.168 119.070 0.076 0.000 2.792 159 H HA 0.470 5.026 4.556 0.000 0.000 0.298 159 H C -1.681 173.741 175.328 0.157 0.000 1.042 159 H CA -0.336 55.761 56.048 0.081 0.000 1.300 159 H CB 0.834 30.624 29.762 0.047 0.000 1.431 159 H HN 0.549 nan 8.280 nan 0.000 0.496 160 Y N 1.177 121.500 120.300 0.037 0.000 2.470 160 Y HA 0.313 4.864 4.550 0.000 0.000 0.341 160 Y C -1.070 174.829 175.900 -0.002 0.000 1.021 160 Y CA -0.824 57.287 58.100 0.018 0.000 1.025 160 Y CB 1.796 40.255 38.460 -0.001 0.000 1.266 160 Y HN 0.437 nan 8.280 nan 0.000 0.448 161 E N 5.668 125.602 120.200 -0.443 0.000 2.073 161 E HA 0.224 4.574 4.350 0.000 0.000 0.269 161 E C -1.334 174.963 176.600 -0.506 0.000 0.917 161 E CA -0.678 55.522 56.400 -0.332 0.000 0.757 161 E CB 0.895 30.441 29.700 -0.256 0.000 1.111 161 E HN 0.679 nan 8.360 nan 0.000 0.410 162 L N 6.983 128.092 121.223 -0.190 0.000 2.540 162 L HA 0.011 4.351 4.340 0.000 0.000 0.276 162 L C -1.119 175.687 176.870 -0.106 0.000 1.212 162 L CA -0.249 54.560 54.840 -0.052 0.000 0.893 162 L CB 0.172 42.268 42.059 0.061 0.000 1.138 162 L HN 0.391 nan 8.230 nan 0.000 0.491 163 P HA 0.023 nan 4.420 nan 0.000 0.240 163 P C -0.102 177.186 177.300 -0.021 0.000 1.190 163 P CA 0.764 63.828 63.100 -0.060 0.000 0.781 163 P CB 0.225 31.903 31.700 -0.037 0.000 0.931 164 I N -5.217 115.356 120.570 0.004 0.000 2.828 164 I HA 0.722 4.892 4.170 0.000 0.000 0.302 164 I C -0.247 175.873 176.117 0.006 0.000 1.101 164 I CA -1.915 59.389 61.300 0.008 0.000 1.031 164 I CB 2.207 40.220 38.000 0.022 0.000 1.231 164 I HN -0.390 nan 8.210 nan 0.000 0.427 165 A N 2.959 125.780 122.820 0.002 0.000 3.077 165 A HA 0.362 4.682 4.320 0.000 0.000 0.255 165 A C 0.390 177.982 177.584 0.013 0.000 1.728 165 A CA 0.011 52.048 52.037 0.000 0.000 1.383 165 A CB -0.968 18.033 19.000 0.002 0.000 1.097 165 A HN 0.653 nan 8.150 nan 0.000 0.634 166 S N 0.530 116.242 115.700 0.020 0.000 2.433 166 S HA 0.540 5.010 4.470 0.000 0.000 0.310 166 S C 1.105 175.722 174.600 0.028 0.000 1.097 166 S CA -0.014 58.203 58.200 0.028 0.000 1.103 166 S CB 1.150 64.370 63.200 0.033 0.000 0.992 166 S HN 0.864 nan 8.310 nan 0.000 0.469 167 A N 4.451 127.291 122.820 0.033 0.000 1.968 167 A HA -0.005 4.315 4.320 0.000 0.000 0.217 167 A C 2.017 179.627 177.584 0.043 0.000 1.169 167 A CA 0.977 53.035 52.037 0.035 0.000 0.638 167 A CB -0.521 18.507 19.000 0.047 0.000 0.812 167 A HN 0.891 nan 8.150 nan 0.000 0.446 168 Q N -0.480 119.348 119.800 0.047 0.000 2.050 168 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 168 Q C 2.103 178.124 176.000 0.035 0.000 0.980 168 Q CA 1.733 57.563 55.803 0.046 0.000 0.840 168 Q CB -0.272 28.485 28.738 0.032 0.000 0.898 168 Q HN 0.487 nan 8.270 nan 0.000 0.424 169 V N 1.249 121.179 119.914 0.026 0.000 2.427 169 V HA -0.268 3.853 4.120 0.000 0.000 0.248 169 V C 2.261 178.360 176.094 0.008 0.000 1.051 169 V CA 1.872 64.180 62.300 0.014 0.000 1.048 169 V CB -0.514 31.328 31.823 0.032 0.000 0.666 169 V HN 0.341 nan 8.190 nan 0.000 0.456 170 K N 0.311 120.721 120.400 0.017 0.000 2.002 170 K HA -0.188 4.132 4.320 0.000 0.000 0.209 170 K C 2.332 178.910 176.600 -0.037 0.000 1.048 170 K CA 2.042 58.328 56.287 -0.002 0.000 0.930 170 K CB -0.270 32.227 32.500 -0.004 0.000 0.714 170 K HN 0.443 nan 8.250 nan 0.000 0.438 171 S N 0.819 116.505 115.700 -0.023 0.000 2.359 171 S HA -0.170 4.300 4.470 0.000 0.000 0.224 171 S C 2.125 176.715 174.600 -0.016 0.000 1.035 171 S CA 1.266 59.422 58.200 -0.073 0.000 1.018 171 S CB -0.464 62.775 63.200 0.065 0.000 0.876 171 S HN 0.556 nan 8.310 nan 0.000 0.448 172 A N 1.385 124.265 122.820 0.101 0.000 1.908 172 A HA -0.085 4.235 4.320 0.000 0.000 0.218 172 A C 2.061 179.681 177.584 0.061 0.000 1.181 172 A CA 1.364 53.487 52.037 0.143 0.000 0.627 172 A CB -0.723 18.306 19.000 0.049 0.000 0.818 172 A HN 0.368 nan 8.150 nan 0.000 0.445 173 L N -0.889 120.321 121.223 -0.021 0.000 2.083 173 L HA -0.101 4.239 4.340 0.000 0.000 0.209 173 L C 2.706 179.536 176.870 -0.065 0.000 1.083 173 L CA 1.732 56.538 54.840 -0.057 0.000 0.752 173 L CB -0.742 41.274 42.059 -0.072 0.000 0.899 173 L HN 0.412 nan 8.230 nan 0.000 0.433 174 M N -2.254 117.273 119.600 -0.122 0.000 2.086 174 M HA -0.229 4.251 4.480 0.000 0.000 0.261 174 M C 2.303 178.496 176.300 -0.179 0.000 1.067 174 M CA 1.833 57.020 55.300 -0.189 0.000 1.116 174 M CB -0.471 31.944 32.600 -0.309 0.000 1.348 174 M HN 0.106 nan 8.290 nan 0.000 0.407 175 F N 0.181 120.091 119.950 -0.067 0.000 2.171 175 F HA -0.184 4.344 4.527 0.000 0.000 0.300 175 F C 2.627 178.381 175.800 -0.076 0.000 1.090 175 F CA 0.984 58.921 58.000 -0.104 0.000 1.293 175 F CB -0.521 38.388 39.000 -0.152 0.000 1.013 175 F HN 0.155 nan 8.300 nan 0.000 0.486 176 A N 0.060 122.940 122.820 0.099 0.000 1.930 176 A HA -0.052 4.268 4.320 0.000 0.000 0.217 176 A C 2.346 179.933 177.584 0.005 0.000 1.175 176 A CA 1.448 53.502 52.037 0.028 0.000 0.627 176 A CB -1.139 17.854 19.000 -0.012 0.000 0.815 176 A HN 0.302 nan 8.150 nan 0.000 0.443 177 A N -0.608 122.204 122.820 -0.012 0.000 1.972 177 A HA 0.004 4.324 4.320 0.000 0.000 0.219 177 A C 1.794 179.379 177.584 0.002 0.000 1.169 177 A CA 1.502 53.525 52.037 -0.024 0.000 0.635 177 A CB -0.449 18.523 19.000 -0.046 0.000 0.810 177 A HN 0.377 nan 8.150 nan 0.000 0.446 178 L N -0.428 120.811 121.223 0.026 0.000 2.456 178 L HA -0.113 4.227 4.340 0.000 0.000 0.224 178 L C 2.223 179.122 176.870 0.047 0.000 1.148 178 L CA 1.622 56.493 54.840 0.052 0.000 0.825 178 L CB -0.802 41.312 42.059 0.092 0.000 0.937 178 L HN 0.526 nan 8.230 nan 0.000 0.450 179 Q N -1.495 118.323 119.800 0.030 0.000 2.350 179 Q HA 0.344 4.684 4.340 0.000 0.000 0.225 179 Q C 0.757 176.761 176.000 0.006 0.000 0.878 179 Q CA 0.164 55.978 55.803 0.018 0.000 0.935 179 Q CB 0.480 29.223 28.738 0.007 0.000 1.099 179 Q HN 0.373 nan 8.270 nan 0.000 0.527 180 A N 1.528 124.349 122.820 0.001 0.000 2.354 180 A HA 0.279 4.599 4.320 0.000 0.000 0.269 180 A C -0.399 177.188 177.584 0.004 0.000 1.109 180 A CA -0.291 51.744 52.037 -0.004 0.000 0.800 180 A CB 0.424 19.416 19.000 -0.014 0.000 1.045 180 A HN 0.030 nan 8.150 nan 0.000 0.489 181 K N 1.494 121.898 120.400 0.008 0.000 2.273 181 K HA 0.509 4.829 4.320 0.000 0.000 0.287 181 K C 0.347 176.958 176.600 0.017 0.000 1.089 181 K CA 0.660 56.955 56.287 0.013 0.000 0.909 181 K CB 0.668 33.176 32.500 0.013 0.000 1.123 181 K HN 1.200 nan 8.250 nan 0.000 0.473 182 G N 1.935 110.745 108.800 0.017 0.000 2.346 182 G HA2 -0.121 3.839 3.960 0.000 0.000 0.294 182 G HA3 -0.121 3.839 3.960 0.000 0.000 0.294 182 G C -1.670 173.238 174.900 0.014 0.000 1.294 182 G CA -0.963 44.153 45.100 0.025 0.000 0.962 182 G HN 0.518 nan 8.290 nan 0.000 0.508 183 E N -0.002 120.214 120.200 0.027 0.000 2.146 183 E HA 0.606 4.956 4.350 0.000 0.000 0.282 183 E C -0.226 176.315 176.600 -0.098 0.000 0.989 183 E CA -0.399 56.002 56.400 0.001 0.000 0.799 183 E CB 0.865 30.590 29.700 0.042 0.000 1.088 183 E HN 0.416 nan 8.360 nan 0.000 0.397 184 S N 2.279 117.889 115.700 -0.150 0.000 2.565 184 S HA 0.474 4.944 4.470 0.000 0.000 0.290 184 S C -0.821 173.657 174.600 -0.204 0.000 1.150 184 S CA -0.827 57.197 58.200 -0.295 0.000 1.058 184 S CB 1.591 64.681 63.200 -0.182 0.000 1.032 184 S HN 0.473 nan 8.310 nan 0.000 0.510 185 V N 0.808 120.580 119.914 -0.237 0.000 2.488 185 V HA 0.650 4.770 4.120 0.000 0.000 0.293 185 V C -1.029 175.051 176.094 -0.024 0.000 1.027 185 V CA -0.652 61.609 62.300 -0.065 0.000 0.862 185 V CB 0.676 32.520 31.823 0.035 0.000 1.008 185 V HN 0.772 nan 8.190 nan 0.000 0.428 186 I N 6.136 126.699 120.570 -0.011 0.000 2.355 186 I HA 0.537 4.707 4.170 0.000 0.000 0.288 186 I C -0.395 175.722 176.117 0.000 0.000 0.999 186 I CA -0.426 60.886 61.300 0.020 0.000 1.163 186 I CB 1.782 39.786 38.000 0.006 0.000 1.316 186 I HN 0.533 nan 8.210 nan 0.000 0.454 187 I N 6.130 126.698 120.570 -0.003 0.000 2.339 187 I HA 0.292 4.462 4.170 0.000 0.000 0.290 187 I C 0.175 176.247 176.117 -0.075 0.000 0.994 187 I CA -0.636 60.633 61.300 -0.051 0.000 1.191 187 I CB 1.188 39.154 38.000 -0.058 0.000 1.343 187 I HN 0.556 nan 8.210 nan 0.000 0.458 188 E N 5.274 125.400 120.200 -0.124 0.000 2.366 188 E HA 0.073 4.423 4.350 0.000 0.000 0.266 188 E C 0.500 177.001 176.600 -0.165 0.000 1.051 188 E CA -0.317 55.996 56.400 -0.145 0.000 0.884 188 E CB 1.755 31.322 29.700 -0.222 0.000 1.006 188 E HN 0.481 nan 8.360 nan 0.000 0.417 189 K N 1.375 121.703 120.400 -0.120 0.000 2.076 189 K HA -0.045 4.275 4.320 0.000 0.000 0.204 189 K C 0.147 176.675 176.600 -0.120 0.000 1.051 189 K CA 1.103 57.327 56.287 -0.104 0.000 0.949 189 K CB 0.484 32.944 32.500 -0.066 0.000 0.726 189 K HN 0.357 nan 8.250 nan 0.000 0.443 190 E N -0.790 119.337 120.200 -0.123 0.000 2.408 190 E HA 0.142 4.493 4.350 0.000 0.000 0.275 190 E C -1.394 175.129 176.600 -0.128 0.000 0.935 190 E CA -0.820 55.521 56.400 -0.097 0.000 0.775 190 E CB 0.895 30.593 29.700 -0.005 0.000 1.277 190 E HN 0.043 nan 8.360 nan 0.000 0.455 191 Y N 0.987 121.278 120.300 -0.016 0.000 2.465 191 Y HA 0.168 4.718 4.550 0.000 0.000 0.331 191 Y C 1.337 177.223 175.900 -0.025 0.000 1.102 191 Y CA 0.343 58.430 58.100 -0.022 0.000 1.358 191 Y CB 0.561 39.006 38.460 -0.025 0.000 1.213 191 Y HN 0.298 nan 8.280 nan 0.000 0.525 192 T N 1.336 115.945 114.554 0.092 0.000 2.926 192 T HA 0.488 4.838 4.350 0.000 0.000 0.289 192 T C -0.368 174.336 174.700 0.006 0.000 1.054 192 T CA -1.552 60.573 62.100 0.042 0.000 1.015 192 T CB 1.183 70.064 68.868 0.021 0.000 1.167 192 T HN 0.657 nan 8.240 nan 0.000 0.526 193 R N 1.992 122.470 120.500 -0.036 0.000 2.481 193 R HA -0.049 4.291 4.340 0.000 0.000 0.291 193 R C -0.313 175.871 176.300 -0.193 0.000 0.934 193 R CA 0.033 56.029 56.100 -0.173 0.000 1.116 193 R CB -0.559 29.645 30.300 -0.160 0.000 0.895 193 R HN 0.839 nan 8.270 nan 0.000 0.410 194 N N 2.097 120.637 118.700 -0.266 0.000 2.451 194 N HA -0.016 4.724 4.740 0.000 0.000 0.264 194 N C 0.014 175.454 175.510 -0.116 0.000 1.167 194 N CA -0.291 52.678 53.050 -0.136 0.000 0.898 194 N CB -0.233 38.218 38.487 -0.060 0.000 1.176 194 N HN 0.705 nan 8.380 nan 0.000 0.507 195 H N -0.379 118.723 119.070 0.053 0.000 2.387 195 H HA -0.033 4.523 4.556 0.000 0.000 0.299 195 H C 1.241 176.611 175.328 0.069 0.000 1.090 195 H CA 2.057 58.142 56.048 0.062 0.000 1.332 195 H CB 0.263 30.079 29.762 0.090 0.000 1.386 195 H HN 0.232 nan 8.280 nan 0.000 0.516 196 T N 0.610 115.276 114.554 0.186 0.000 2.746 196 T HA -0.151 4.199 4.350 0.000 0.000 0.267 196 T C 1.708 176.444 174.700 0.061 0.000 1.039 196 T CA 1.615 63.813 62.100 0.163 0.000 1.142 196 T CB -0.148 68.715 68.868 -0.009 0.000 0.866 196 T HN 0.403 nan 8.240 nan 0.000 0.444 197 E N 1.253 121.461 120.200 0.014 0.000 2.051 197 E HA -0.115 4.235 4.350 0.000 0.000 0.192 197 E C 2.176 178.758 176.600 -0.029 0.000 0.991 197 E CA 1.221 57.614 56.400 -0.012 0.000 0.799 197 E CB -0.263 29.433 29.700 -0.007 0.000 0.748 197 E HN 0.371 nan 8.360 nan 0.000 0.449 198 D N -0.046 120.348 120.400 -0.009 0.000 2.104 198 D HA -0.150 4.490 4.640 0.000 0.000 0.194 198 D C 1.929 178.188 176.300 -0.069 0.000 0.994 198 D CA 1.213 55.205 54.000 -0.015 0.000 0.830 198 D CB -0.196 40.627 40.800 0.038 0.000 0.959 198 D HN 0.198 nan 8.370 nan 0.000 0.452 199 M N -0.218 119.307 119.600 -0.125 0.000 2.229 199 M HA -0.090 4.390 4.480 0.000 0.000 0.264 199 M C 2.080 178.011 176.300 -0.615 0.000 1.063 199 M CA 0.453 55.551 55.300 -0.338 0.000 1.114 199 M CB -0.068 32.250 32.600 -0.470 0.000 1.387 199 M HN 0.019 nan 8.290 nan 0.000 0.420 200 L N 0.937 121.850 121.223 -0.518 0.000 2.012 200 L HA -0.248 4.092 4.340 0.000 0.000 0.210 200 L C 2.235 179.016 176.870 -0.149 0.000 1.073 200 L CA 2.041 56.718 54.840 -0.273 0.000 0.748 200 L CB -0.725 41.328 42.059 -0.009 0.000 0.891 200 L HN 0.328 nan 8.230 nan 0.000 0.431 201 Q N -1.097 118.622 119.800 -0.135 0.000 2.119 201 Q HA -0.266 4.074 4.340 0.000 0.000 0.201 201 Q C 2.247 178.178 176.000 -0.115 0.000 0.972 201 Q CA 1.705 57.426 55.803 -0.137 0.000 0.847 201 Q CB -0.298 28.380 28.738 -0.100 0.000 0.903 201 Q HN 0.689 nan 8.270 nan 0.000 0.433 202 Q N 0.141 119.892 119.800 -0.082 0.000 2.124 202 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 202 Q C 0.655 176.575 176.000 -0.133 0.000 0.977 202 Q CA 1.055 56.808 55.803 -0.083 0.000 0.850 202 Q CB 0.115 28.830 28.738 -0.039 0.000 0.901 202 Q HN 0.302 nan 8.270 nan 0.000 0.429 203 F N -0.364 119.456 119.950 -0.217 0.000 2.676 203 F HA 0.280 4.807 4.527 0.000 0.000 0.300 203 F C 1.334 177.087 175.800 -0.077 0.000 1.160 203 F CA 0.667 58.592 58.000 -0.126 0.000 1.401 203 F CB 0.431 39.365 39.000 -0.110 0.000 1.037 203 F HN 0.256 nan 8.300 nan 0.000 0.522 204 G N -0.020 108.766 108.800 -0.024 0.000 2.162 204 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 204 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 204 G C 0.776 175.598 174.900 -0.131 0.000 0.976 204 G CA -0.083 44.978 45.100 -0.065 0.000 0.655 204 G HN 0.775 nan 8.290 nan 0.000 0.533 205 G N -1.227 107.502 108.800 -0.119 0.000 2.547 205 G HA2 0.637 4.597 3.960 0.000 0.000 0.291 205 G HA3 0.637 4.597 3.960 0.000 0.000 0.291 205 G C -0.640 174.030 174.900 -0.383 0.000 1.211 205 G CA -0.445 44.602 45.100 -0.088 0.000 0.950 205 G HN 0.545 nan 8.290 nan 0.000 0.504 206 H N -1.605 117.493 119.070 0.046 0.000 2.851 206 H HA 0.658 5.214 4.556 0.000 0.000 0.372 206 H C -0.035 175.306 175.328 0.021 0.000 1.158 206 H CA -0.604 55.461 56.048 0.028 0.000 1.159 206 H CB 2.199 31.975 29.762 0.025 0.000 1.757 206 H HN 0.658 nan 8.280 nan 0.000 0.546 207 L N -1.227 120.071 121.223 0.124 0.000 2.671 207 L HA 0.783 5.123 4.340 0.000 0.000 0.259 207 L C -1.325 175.581 176.870 0.059 0.000 1.021 207 L CA -0.798 54.083 54.840 0.069 0.000 0.871 207 L CB 2.411 44.488 42.059 0.030 0.000 1.472 207 L HN 0.530 nan 8.230 nan 0.000 0.410 208 S N 0.627 116.351 115.700 0.041 0.000 2.561 208 S HA 0.804 5.274 4.470 0.000 0.000 0.303 208 S C -1.050 173.567 174.600 0.029 0.000 1.110 208 S CA -0.423 57.799 58.200 0.036 0.000 1.034 208 S CB 1.629 64.849 63.200 0.033 0.000 1.010 208 S HN 0.537 nan 8.310 nan 0.000 0.482 209 V N 4.585 124.518 119.914 0.032 0.000 2.384 209 V HA 0.479 4.599 4.120 0.000 0.000 0.287 209 V C -0.697 175.424 176.094 0.045 0.000 1.020 209 V CA -0.704 61.618 62.300 0.038 0.000 0.850 209 V CB 1.635 33.486 31.823 0.047 0.000 0.987 209 V HN 0.884 nan 8.190 nan 0.000 0.436 210 D N 3.930 124.356 120.400 0.044 0.000 2.408 210 D HA 0.568 5.208 4.640 0.000 0.000 0.261 210 D C 0.623 176.959 176.300 0.061 0.000 1.190 210 D CA 0.985 55.013 54.000 0.046 0.000 0.910 210 D CB 0.930 41.748 40.800 0.031 0.000 1.097 210 D HN 0.840 nan 8.370 nan 0.000 0.522 211 G N 4.053 112.921 108.800 0.113 0.000 2.531 211 G HA2 -0.348 3.612 3.960 0.000 0.000 0.274 211 G HA3 -0.348 3.612 3.960 0.000 0.000 0.274 211 G C 0.799 175.777 174.900 0.129 0.000 1.159 211 G CA 0.333 45.546 45.100 0.188 0.000 0.969 211 G HN 0.498 nan 8.290 nan 0.000 0.554 212 K N 0.792 121.126 120.400 -0.109 0.000 2.444 212 K HA 0.144 4.464 4.320 0.000 0.000 0.193 212 K C 0.997 177.508 176.600 -0.147 0.000 1.024 212 K CA 0.233 56.316 56.287 -0.341 0.000 1.077 212 K CB 0.208 32.426 32.500 -0.469 0.000 0.833 212 K HN 0.234 nan 8.250 nan 0.000 0.517 213 K N 2.029 122.393 120.400 -0.060 0.000 2.248 213 K HA 0.247 4.567 4.320 0.000 0.000 0.281 213 K C -0.860 175.735 176.600 -0.009 0.000 1.054 213 K CA -0.185 56.084 56.287 -0.030 0.000 0.903 213 K CB 0.513 33.006 32.500 -0.011 0.000 1.077 213 K HN 0.018 nan 8.250 nan 0.000 0.474 214 I N 3.393 123.955 120.570 -0.013 0.000 2.382 214 I HA 0.149 4.319 4.170 0.000 0.000 0.286 214 I C -0.083 176.029 176.117 -0.007 0.000 1.002 214 I CA -0.591 60.706 61.300 -0.006 0.000 1.135 214 I CB 2.021 40.012 38.000 -0.015 0.000 1.288 214 I HN 0.360 nan 8.210 nan 0.000 0.448 215 T N 5.940 120.495 114.554 0.002 0.000 2.771 215 T HA 0.505 4.855 4.350 0.000 0.000 0.281 215 T C -0.244 174.457 174.700 0.002 0.000 0.982 215 T CA -0.447 61.653 62.100 0.000 0.000 0.978 215 T CB 1.523 70.398 68.868 0.013 0.000 0.930 215 T HN 0.194 nan 8.240 nan 0.000 0.447 216 V N 3.837 123.744 119.914 -0.012 0.000 2.443 216 V HA 0.406 4.526 4.120 0.000 0.000 0.293 216 V C -0.198 175.895 176.094 -0.002 0.000 1.021 216 V CA -0.938 61.361 62.300 -0.002 0.000 0.848 216 V CB 1.662 33.474 31.823 -0.019 0.000 0.998 216 V HN 0.719 nan 8.190 nan 0.000 0.424 217 Q N 2.678 122.491 119.800 0.021 0.000 2.259 217 Q HA 0.712 5.052 4.340 0.000 0.000 0.249 217 Q C 0.051 176.067 176.000 0.027 0.000 0.914 217 Q CA 0.275 56.090 55.803 0.020 0.000 0.904 217 Q CB 1.744 30.497 28.738 0.025 0.000 1.213 217 Q HN 0.951 nan 8.270 nan 0.000 0.428 218 G N 3.060 111.872 108.800 0.019 0.000 2.605 218 G HA2 0.685 4.645 3.960 0.000 0.000 0.296 218 G HA3 0.685 4.645 3.960 0.000 0.000 0.296 218 G C -2.875 172.040 174.900 0.025 0.000 1.304 218 G CA -1.641 43.475 45.100 0.026 0.000 0.941 218 G HN 0.575 nan 8.290 nan 0.000 0.475 219 P HA 0.360 nan 4.420 nan 0.000 0.281 219 P C -0.744 176.589 177.300 0.054 0.000 1.249 219 P CA -0.409 62.714 63.100 0.038 0.000 0.810 219 P CB 1.270 32.990 31.700 0.034 0.000 1.008 220 Q N 0.519 120.362 119.800 0.072 0.000 2.351 220 Q HA 0.496 4.836 4.340 0.000 0.000 0.273 220 Q C -0.642 175.419 176.000 0.101 0.000 1.077 220 Q CA -1.007 54.853 55.803 0.096 0.000 0.843 220 Q CB 2.651 31.462 28.738 0.121 0.000 1.367 220 Q HN 0.276 nan 8.270 nan 0.000 0.449 221 K N 1.852 122.319 120.400 0.111 0.000 2.292 221 K HA 0.549 4.869 4.320 0.000 0.000 0.257 221 K C -1.322 175.360 176.600 0.137 0.000 0.940 221 K CA -0.345 56.008 56.287 0.110 0.000 0.811 221 K CB 0.942 33.496 32.500 0.090 0.000 1.120 221 K HN 0.509 nan 8.250 nan 0.000 0.428 222 L N 1.745 123.063 121.223 0.158 0.000 2.313 222 L HA 0.535 4.875 4.340 0.000 0.000 0.268 222 L C -0.234 176.749 176.870 0.189 0.000 1.010 222 L CA -0.971 53.992 54.840 0.206 0.000 0.814 222 L CB 2.305 44.544 42.059 0.300 0.000 1.304 222 L HN 0.634 nan 8.230 nan 0.000 0.441 223 T N 0.095 114.762 114.554 0.189 0.000 2.841 223 T HA 0.419 4.769 4.350 0.000 0.000 0.283 223 T C 0.166 174.922 174.700 0.094 0.000 1.000 223 T CA -0.546 61.622 62.100 0.113 0.000 0.977 223 T CB 1.753 70.644 68.868 0.040 0.000 0.979 223 T HN 0.757 nan 8.240 nan 0.000 0.446 224 G N 2.599 111.447 108.800 0.081 0.000 2.391 224 G HA2 0.383 4.343 3.960 0.000 0.000 0.234 224 G HA3 0.383 4.343 3.960 0.000 0.000 0.234 224 G C -0.414 174.365 174.900 -0.203 0.000 1.284 224 G CA -0.130 44.990 45.100 0.034 0.000 0.873 224 G HN 0.479 nan 8.290 nan 0.000 0.549 225 Q N -0.199 119.353 119.800 -0.414 0.000 2.587 225 Q HA 0.387 4.728 4.340 0.000 0.000 0.293 225 Q C -0.613 175.257 176.000 -0.216 0.000 1.083 225 Q CA -0.955 54.556 55.803 -0.486 0.000 0.792 225 Q CB 2.288 30.404 28.738 -1.037 0.000 1.484 225 Q HN 0.661 nan 8.270 nan 0.000 0.446 226 K N 0.889 121.212 120.400 -0.128 0.000 2.234 226 K HA 0.472 4.792 4.320 0.000 0.000 0.277 226 K C -1.195 175.434 176.600 0.047 0.000 1.038 226 K CA -0.286 56.033 56.287 0.053 0.000 0.888 226 K CB 0.763 33.309 32.500 0.076 0.000 1.091 226 K HN 0.294 nan 8.250 nan 0.000 0.467 227 V N 5.573 125.577 119.914 0.149 0.000 2.384 227 V HA 0.255 4.375 4.120 0.000 0.000 0.287 227 V C -0.421 175.802 176.094 0.215 0.000 1.020 227 V CA -0.962 61.426 62.300 0.146 0.000 0.850 227 V CB 1.339 33.269 31.823 0.179 0.000 0.987 227 V HN 0.623 nan 8.190 nan 0.000 0.436 228 V N 3.786 123.780 119.914 0.134 0.000 2.328 228 V HA 0.627 4.747 4.120 0.000 0.000 0.278 228 V C -0.217 175.921 176.094 0.074 0.000 1.021 228 V CA -0.623 61.748 62.300 0.120 0.000 0.838 228 V CB 1.272 33.109 31.823 0.024 0.000 0.999 228 V HN 0.467 nan 8.190 nan 0.000 0.447 229 V N 8.576 128.535 119.914 0.074 0.000 2.488 229 V HA 0.359 4.479 4.120 0.000 0.000 0.277 229 V C -1.332 174.773 176.094 0.017 0.000 1.046 229 V CA -0.940 61.379 62.300 0.032 0.000 0.986 229 V CB 1.060 32.894 31.823 0.017 0.000 0.989 229 V HN 0.881 nan 8.190 nan 0.000 0.475 230 P HA 0.251 nan 4.420 nan 0.000 0.276 230 P C 0.199 177.495 177.300 -0.005 0.000 1.252 230 P CA -0.158 62.944 63.100 0.004 0.000 0.802 230 P CB 0.948 32.653 31.700 0.008 0.000 1.035 231 G N 0.522 109.323 108.800 0.002 0.000 2.554 231 G HA2 0.032 3.992 3.960 0.000 0.000 0.238 231 G HA3 0.032 3.992 3.960 0.000 0.000 0.238 231 G C -0.308 174.587 174.900 -0.007 0.000 1.259 231 G CA -0.084 45.014 45.100 -0.005 0.000 0.843 231 G HN 0.480 nan 8.290 nan 0.000 0.582 232 D N 0.975 121.360 120.400 -0.024 0.000 2.295 232 D HA 0.141 4.781 4.640 0.000 0.000 0.248 232 D C 1.539 177.846 176.300 0.012 0.000 1.154 232 D CA -0.624 53.368 54.000 -0.013 0.000 0.857 232 D CB 1.175 41.957 40.800 -0.030 0.000 1.117 232 D HN 0.055 nan 8.370 nan 0.000 0.468 233 I N 2.281 122.864 120.570 0.022 0.000 2.361 233 I HA -0.218 3.952 4.170 0.000 0.000 0.251 233 I C 2.385 178.493 176.117 -0.015 0.000 1.133 233 I CA 0.838 62.148 61.300 0.017 0.000 1.413 233 I CB -0.695 37.318 38.000 0.022 0.000 1.073 233 I HN 0.260 nan 8.210 nan 0.000 0.424 234 S N 0.080 115.774 115.700 -0.010 0.000 2.423 234 S HA -0.113 4.357 4.470 0.000 0.000 0.231 234 S C 2.181 176.762 174.600 -0.033 0.000 1.014 234 S CA 1.493 59.662 58.200 -0.051 0.000 0.965 234 S CB -0.266 62.949 63.200 0.025 0.000 0.785 234 S HN 0.482 nan 8.310 nan 0.000 0.495 235 S N 1.405 117.155 115.700 0.083 0.000 2.388 235 S HA 0.184 4.654 4.470 0.000 0.000 0.223 235 S C 2.238 177.001 174.600 0.272 0.000 1.034 235 S CA 0.629 58.983 58.200 0.258 0.000 0.963 235 S CB -0.314 62.854 63.200 -0.053 0.000 0.827 235 S HN 0.571 nan 8.310 nan 0.000 0.481 236 A N 1.747 124.659 122.820 0.153 0.000 2.019 236 A HA 0.164 4.484 4.320 0.000 0.000 0.219 236 A C 2.274 179.912 177.584 0.090 0.000 1.164 236 A CA 1.466 53.634 52.037 0.218 0.000 0.644 236 A CB -0.909 18.182 19.000 0.153 0.000 0.805 236 A HN 0.486 nan 8.150 nan 0.000 0.449 237 A N -0.818 121.938 122.820 -0.107 0.000 1.986 237 A HA -0.083 4.237 4.320 0.000 0.000 0.220 237 A C 1.886 179.262 177.584 -0.345 0.000 1.171 237 A CA 1.533 53.411 52.037 -0.265 0.000 0.640 237 A CB -0.802 17.933 19.000 -0.441 0.000 0.811 237 A HN 0.535 nan 8.150 nan 0.000 0.451 238 F N -2.221 117.630 119.950 -0.164 0.000 2.206 238 F HA -0.126 4.401 4.527 0.000 0.000 0.298 238 F C 2.102 177.732 175.800 -0.284 0.000 1.090 238 F CA 0.973 58.782 58.000 -0.317 0.000 1.323 238 F CB -0.439 38.246 39.000 -0.526 0.000 1.028 238 F HN 0.366 nan 8.300 nan 0.000 0.492 239 W N -0.189 121.273 121.300 0.269 0.000 2.576 239 W HA 0.056 4.716 4.660 0.000 0.000 0.270 239 W C 2.028 178.598 176.519 0.085 0.000 1.255 239 W CA -0.025 57.415 57.345 0.158 0.000 1.314 239 W CB -0.423 29.126 29.460 0.148 0.000 1.101 239 W HN -0.072 nan 8.180 nan 0.000 0.595 240 L N -0.218 121.146 121.223 0.234 0.000 1.989 240 L HA -0.250 4.090 4.340 0.000 0.000 0.211 240 L C 2.233 179.158 176.870 0.093 0.000 1.071 240 L CA 1.122 56.040 54.840 0.129 0.000 0.749 240 L CB -1.224 40.869 42.059 0.056 0.000 0.890 240 L HN -0.126 nan 8.230 nan 0.000 0.431 241 V N -0.119 119.827 119.914 0.054 0.000 2.427 241 V HA -0.257 3.863 4.120 0.000 0.000 0.248 241 V C 2.696 178.837 176.094 0.078 0.000 1.051 241 V CA 1.664 63.987 62.300 0.039 0.000 1.048 241 V CB -0.866 30.956 31.823 -0.002 0.000 0.666 241 V HN 0.478 nan 8.190 nan 0.000 0.456 242 A N 0.681 123.582 122.820 0.135 0.000 1.902 242 A HA -0.085 4.235 4.320 0.000 0.000 0.217 242 A C 2.413 180.074 177.584 0.130 0.000 1.181 242 A CA 1.906 54.041 52.037 0.164 0.000 0.623 242 A CB -1.175 18.010 19.000 0.308 0.000 0.818 242 A HN 0.524 nan 8.150 nan 0.000 0.443 243 G N -0.556 108.328 108.800 0.140 0.000 2.443 243 G HA2 -0.059 3.901 3.960 0.000 0.000 0.219 243 G HA3 -0.059 3.901 3.960 0.000 0.000 0.219 243 G C 1.502 176.436 174.900 0.055 0.000 1.131 243 G CA 0.951 46.100 45.100 0.083 0.000 0.775 243 G HN 0.433 nan 8.290 nan 0.000 0.547 244 L N -0.629 120.629 121.223 0.058 0.000 2.162 244 L HA 0.168 4.508 4.340 0.000 0.000 0.205 244 L C 2.521 179.412 176.870 0.035 0.000 1.086 244 L CA 0.183 55.047 54.840 0.041 0.000 0.778 244 L CB -0.111 41.969 42.059 0.035 0.000 0.928 244 L HN 0.098 nan 8.230 nan 0.000 0.446 245 I N -0.150 120.444 120.570 0.039 0.000 2.480 245 I HA 0.030 4.200 4.170 0.000 0.000 0.251 245 I C 1.444 177.579 176.117 0.031 0.000 1.124 245 I CA 0.222 61.542 61.300 0.033 0.000 1.444 245 I CB -0.252 37.770 38.000 0.036 0.000 1.098 245 I HN 0.033 nan 8.210 nan 0.000 0.428 246 A N 1.985 124.825 122.820 0.033 0.000 2.304 246 A HA 0.502 4.822 4.320 0.000 0.000 0.271 246 A C -2.312 175.282 177.584 0.016 0.000 1.091 246 A CA -1.107 50.943 52.037 0.021 0.000 0.812 246 A CB -0.541 18.467 19.000 0.014 0.000 1.056 246 A HN 0.019 nan 8.150 nan 0.000 0.489 247 P HA 0.093 nan 4.420 nan 0.000 0.274 247 P C -0.817 176.503 177.300 0.032 0.000 1.231 247 P CA -0.282 62.836 63.100 0.030 0.000 0.790 247 P CB 0.374 32.098 31.700 0.040 0.000 0.951 248 N N -0.851 117.876 118.700 0.046 0.000 2.699 248 N HA -0.124 4.616 4.740 0.000 0.000 0.256 248 N C -0.667 174.833 175.510 -0.016 0.000 0.993 248 N CA 1.035 54.129 53.050 0.074 0.000 0.759 248 N CB -1.651 36.908 38.487 0.120 0.000 0.906 248 N HN 0.367 nan 8.380 nan 0.000 0.541 249 S N 0.276 115.942 115.700 -0.057 0.000 2.532 249 S HA 0.676 5.146 4.470 0.000 0.000 0.301 249 S C 0.335 174.905 174.600 -0.050 0.000 1.083 249 S CA -0.870 57.214 58.200 -0.194 0.000 1.025 249 S CB 3.212 66.341 63.200 -0.117 0.000 1.056 249 S HN 0.443 nan 8.310 nan 0.000 0.494 250 R N 2.297 122.773 120.500 -0.041 0.000 2.605 250 R HA 0.438 4.778 4.340 0.000 0.000 0.291 250 R C -2.051 174.295 176.300 0.076 0.000 1.226 250 R CA -0.280 55.876 56.100 0.092 0.000 0.981 250 R CB 0.390 30.810 30.300 0.200 0.000 1.215 250 R HN 0.633 nan 8.270 nan 0.000 0.428 251 L N 3.829 125.081 121.223 0.048 0.000 2.334 251 L HA 0.664 5.004 4.340 0.000 0.000 0.276 251 L C -0.514 176.383 176.870 0.044 0.000 1.014 251 L CA -1.354 53.505 54.840 0.031 0.000 0.815 251 L CB 2.100 44.180 42.059 0.036 0.000 1.268 251 L HN 0.324 nan 8.230 nan 0.000 0.428 252 V N 4.898 124.826 119.914 0.024 0.000 2.376 252 V HA 0.435 4.555 4.120 0.000 0.000 0.287 252 V C -0.816 175.294 176.094 0.027 0.000 1.015 252 V CA -0.452 61.866 62.300 0.030 0.000 0.834 252 V CB 1.440 33.276 31.823 0.023 0.000 1.001 252 V HN 0.438 nan 8.190 nan 0.000 0.428 253 L N 7.109 128.364 121.223 0.053 0.000 2.262 253 L HA 0.558 4.898 4.340 0.000 0.000 0.288 253 L C 0.316 177.218 176.870 0.054 0.000 1.035 253 L CA 0.114 54.996 54.840 0.070 0.000 0.820 253 L CB 0.878 43.013 42.059 0.127 0.000 1.204 253 L HN 0.728 nan 8.230 nan 0.000 0.424 254 Q N 1.847 121.672 119.800 0.040 0.000 2.221 254 Q HA 0.220 4.560 4.340 0.000 0.000 0.242 254 Q C 0.398 176.417 176.000 0.032 0.000 0.940 254 Q CA -0.660 55.161 55.803 0.031 0.000 0.896 254 Q CB 0.935 29.685 28.738 0.020 0.000 1.226 254 Q HN 0.538 nan 8.270 nan 0.000 0.463 255 N N -0.280 118.435 118.700 0.025 0.000 2.714 255 N HA -0.188 4.552 4.740 0.000 0.000 0.252 255 N C -1.246 174.280 175.510 0.026 0.000 1.014 255 N CA 0.651 53.714 53.050 0.021 0.000 0.735 255 N CB -1.004 37.493 38.487 0.017 0.000 0.924 255 N HN 0.436 nan 8.380 nan 0.000 0.540 256 V N -1.069 118.864 119.914 0.032 0.000 2.439 256 V HA 0.870 4.990 4.120 0.000 0.000 0.282 256 V C 1.343 177.456 176.094 0.031 0.000 1.039 256 V CA -0.298 62.023 62.300 0.035 0.000 0.913 256 V CB 1.369 33.221 31.823 0.049 0.000 0.983 256 V HN 0.367 nan 8.190 nan 0.000 0.460 257 G N 3.185 112.003 108.800 0.029 0.000 2.321 257 G HA2 0.324 4.284 3.960 0.000 0.000 0.237 257 G HA3 0.324 4.284 3.960 0.000 0.000 0.237 257 G C -0.129 174.798 174.900 0.046 0.000 1.282 257 G CA -0.055 45.068 45.100 0.038 0.000 0.886 257 G HN 0.986 nan 8.290 nan 0.000 0.528 258 I N 1.589 122.186 120.570 0.045 0.000 3.833 258 I HA 0.142 4.312 4.170 0.000 0.000 0.328 258 I C 0.835 176.974 176.117 0.037 0.000 1.554 258 I CA -0.960 60.362 61.300 0.036 0.000 1.116 258 I CB -0.143 37.871 38.000 0.024 0.000 1.182 258 I HN 0.488 nan 8.210 nan 0.000 0.459 259 N N 1.745 120.482 118.700 0.062 0.000 2.359 259 N HA -0.126 4.614 4.740 0.000 0.000 0.261 259 N C 1.424 176.941 175.510 0.013 0.000 1.267 259 N CA 0.572 53.651 53.050 0.048 0.000 0.864 259 N CB 0.887 39.434 38.487 0.100 0.000 1.063 259 N HN 0.309 nan 8.380 nan 0.000 0.474 260 E N 2.326 122.518 120.200 -0.013 0.000 2.273 260 E HA -0.201 4.149 4.350 0.000 0.000 0.198 260 E C 1.104 177.681 176.600 -0.037 0.000 1.002 260 E CA 1.762 58.144 56.400 -0.030 0.000 0.828 260 E CB -1.015 28.655 29.700 -0.049 0.000 0.747 260 E HN 0.716 nan 8.360 nan 0.000 0.491 261 T N -2.045 112.480 114.554 -0.048 0.000 3.148 261 T HA 0.186 4.536 4.350 0.000 0.000 0.253 261 T C 1.415 176.098 174.700 -0.028 0.000 1.134 261 T CA -0.122 61.949 62.100 -0.049 0.000 1.051 261 T CB 0.140 68.958 68.868 -0.084 0.000 0.959 261 T HN -0.020 nan 8.240 nan 0.000 0.525 262 R N 0.867 121.364 120.500 -0.004 0.000 2.531 262 R HA 0.166 4.506 4.340 0.000 0.000 0.316 262 R C 1.192 177.502 176.300 0.017 0.000 0.955 262 R CA 0.588 56.705 56.100 0.028 0.000 1.120 262 R CB 0.238 30.592 30.300 0.090 0.000 1.361 262 R HN 0.600 nan 8.270 nan 0.000 0.534 263 T N -2.741 111.816 114.554 0.005 0.000 3.273 263 T HA 0.143 4.493 4.350 0.000 0.000 0.254 263 T C 1.603 176.297 174.700 -0.010 0.000 1.002 263 T CA 0.276 62.376 62.100 -0.001 0.000 0.913 263 T CB 0.625 69.493 68.868 -0.001 0.000 1.056 263 T HN 0.136 nan 8.240 nan 0.000 0.576 264 G N 2.042 110.835 108.800 -0.012 0.000 2.469 264 G HA2 -0.186 3.775 3.960 0.000 0.000 0.219 264 G HA3 -0.186 3.775 3.960 0.000 0.000 0.219 264 G C 1.255 176.143 174.900 -0.021 0.000 1.150 264 G CA 0.738 45.829 45.100 -0.016 0.000 0.763 264 G HN 0.603 nan 8.290 nan 0.000 0.561 265 I N 0.455 121.006 120.570 -0.030 0.000 2.335 265 I HA -0.143 4.027 4.170 0.000 0.000 0.251 265 I C 2.554 178.657 176.117 -0.024 0.000 1.129 265 I CA 0.839 62.116 61.300 -0.038 0.000 1.402 265 I CB -0.031 37.932 38.000 -0.062 0.000 1.069 265 I HN 0.197 nan 8.210 nan 0.000 0.424 266 I N 0.707 121.268 120.570 -0.016 0.000 2.226 266 I HA -0.318 3.852 4.170 0.000 0.000 0.245 266 I C 1.940 178.052 176.117 -0.007 0.000 1.100 266 I CA 1.414 62.710 61.300 -0.007 0.000 1.374 266 I CB -0.643 37.355 38.000 -0.003 0.000 1.057 266 I HN 0.276 nan 8.210 nan 0.000 0.413 267 D N 0.519 120.913 120.400 -0.010 0.000 2.144 267 D HA -0.113 4.527 4.640 0.000 0.000 0.200 267 D C 2.375 178.669 176.300 -0.009 0.000 0.978 267 D CA 1.063 55.057 54.000 -0.009 0.000 0.833 267 D CB -0.220 40.574 40.800 -0.011 0.000 0.961 267 D HN 0.186 nan 8.370 nan 0.000 0.470 268 V N 1.549 121.456 119.914 -0.012 0.000 2.358 268 V HA -0.197 3.923 4.120 0.000 0.000 0.246 268 V C 2.583 178.671 176.094 -0.009 0.000 1.047 268 V CA 1.002 63.295 62.300 -0.013 0.000 1.035 268 V CB -0.320 31.492 31.823 -0.019 0.000 0.658 268 V HN 0.167 nan 8.190 nan 0.000 0.452 269 I N -0.456 120.108 120.570 -0.009 0.000 2.163 269 I HA -0.284 3.886 4.170 0.000 0.000 0.243 269 I C 2.780 178.897 176.117 0.000 0.000 1.085 269 I CA 1.571 62.870 61.300 -0.003 0.000 1.347 269 I CB -0.380 37.620 38.000 -0.000 0.000 1.044 269 I HN 0.211 nan 8.210 nan 0.000 0.408 270 R N 0.915 121.415 120.500 -0.000 0.000 2.073 270 R HA -0.114 4.226 4.340 0.000 0.000 0.234 270 R C 2.418 178.718 176.300 0.000 0.000 1.134 270 R CA 1.719 57.819 56.100 0.001 0.000 0.952 270 R CB -0.842 29.457 30.300 -0.000 0.000 0.850 270 R HN 0.400 nan 8.270 nan 0.000 0.433 271 A N 0.201 123.020 122.820 -0.002 0.000 1.908 271 A HA -0.191 4.129 4.320 0.000 0.000 0.218 271 A C 2.008 179.591 177.584 -0.001 0.000 1.181 271 A CA 1.830 53.865 52.037 -0.002 0.000 0.627 271 A CB -0.478 18.520 19.000 -0.004 0.000 0.818 271 A HN 0.280 nan 8.150 nan 0.000 0.445 272 M N -1.388 118.212 119.600 -0.001 0.000 2.619 272 M HA 0.155 4.635 4.480 0.000 0.000 0.251 272 M C 1.297 177.600 176.300 0.004 0.000 1.106 272 M CA 0.786 56.086 55.300 0.001 0.000 1.086 272 M CB 0.078 32.678 32.600 -0.000 0.000 1.465 272 M HN 0.653 nan 8.290 nan 0.000 0.506 273 G N 0.831 109.633 108.800 0.004 0.000 2.137 273 G HA2 -0.173 3.787 3.960 0.000 0.000 0.237 273 G HA3 -0.173 3.787 3.960 0.000 0.000 0.237 273 G C 0.235 175.141 174.900 0.009 0.000 1.002 273 G CA -0.209 44.895 45.100 0.007 0.000 0.702 273 G HN 0.638 nan 8.290 nan 0.000 0.515 274 G N -0.407 108.399 108.800 0.010 0.000 2.527 274 G HA2 0.485 4.445 3.960 0.000 0.000 0.248 274 G HA3 0.485 4.445 3.960 0.000 0.000 0.248 274 G C 0.111 175.020 174.900 0.016 0.000 1.231 274 G CA -0.465 44.644 45.100 0.014 0.000 0.838 274 G HN 0.360 nan 8.290 nan 0.000 0.570 275 K N 0.599 121.011 120.400 0.021 0.000 2.273 275 K HA 0.309 4.629 4.320 0.000 0.000 0.287 275 K C -0.942 175.673 176.600 0.026 0.000 1.089 275 K CA -0.352 55.949 56.287 0.022 0.000 0.909 275 K CB 1.056 33.571 32.500 0.025 0.000 1.123 275 K HN 0.261 nan 8.250 nan 0.000 0.473 276 L N 2.278 123.514 121.223 0.022 0.000 2.436 276 L HA 0.392 4.732 4.340 0.000 0.000 0.268 276 L C -1.184 175.699 176.870 0.022 0.000 0.974 276 L CA -0.270 54.585 54.840 0.025 0.000 0.826 276 L CB 1.982 44.054 42.059 0.022 0.000 1.291 276 L HN 0.575 nan 8.230 nan 0.000 0.406 277 E N 4.757 124.972 120.200 0.024 0.000 2.222 277 E HA 0.581 4.931 4.350 0.000 0.000 0.267 277 E C -1.538 175.075 176.600 0.021 0.000 0.884 277 E CA -0.710 55.703 56.400 0.021 0.000 0.764 277 E CB 1.644 31.356 29.700 0.021 0.000 1.169 277 E HN 0.721 nan 8.360 nan 0.000 0.413 278 I N 3.921 124.501 120.570 0.017 0.000 2.389 278 I HA 0.337 4.508 4.170 0.000 0.000 0.288 278 I C 0.003 176.128 176.117 0.013 0.000 0.999 278 I CA -0.398 60.911 61.300 0.016 0.000 1.129 278 I CB 1.733 39.741 38.000 0.013 0.000 1.288 278 I HN 0.591 nan 8.210 nan 0.000 0.444 279 T N 0.503 115.065 114.554 0.014 0.000 2.696 279 T HA 0.392 4.742 4.350 0.000 0.000 0.291 279 T C -0.179 174.527 174.700 0.010 0.000 1.095 279 T CA -0.693 61.413 62.100 0.011 0.000 1.026 279 T CB 1.651 70.526 68.868 0.011 0.000 1.390 279 T HN 0.485 nan 8.240 nan 0.000 0.513 280 E N 0.120 120.324 120.200 0.007 0.000 2.269 280 E HA -0.157 4.193 4.350 0.000 0.000 0.223 280 E C -0.421 176.183 176.600 0.006 0.000 1.244 280 E CA 0.307 56.711 56.400 0.006 0.000 0.713 280 E CB -1.760 27.944 29.700 0.007 0.000 1.178 280 E HN 0.682 nan 8.360 nan 0.000 0.370 281 I N 1.247 121.820 120.570 0.005 0.000 2.517 281 I HA -0.026 4.144 4.170 0.000 0.000 0.285 281 I C 1.028 177.146 176.117 0.002 0.000 1.106 281 I CA 0.329 61.632 61.300 0.005 0.000 1.402 281 I CB 0.336 38.338 38.000 0.004 0.000 1.399 281 I HN -0.079 nan 8.210 nan 0.000 0.535 282 D N 10.226 130.627 120.400 0.003 0.000 2.443 282 D HA 0.182 4.822 4.640 0.000 0.000 0.221 282 D C -1.529 174.772 176.300 0.000 0.000 1.097 282 D CA -2.113 51.887 54.000 -0.000 0.000 0.865 282 D CB 1.564 42.364 40.800 -0.001 0.000 1.034 282 D HN 0.283 nan 8.370 nan 0.000 0.511 283 P HA -0.106 nan 4.420 nan 0.000 0.228 283 P C 1.236 178.534 177.300 -0.003 0.000 1.151 283 P CA 0.378 63.477 63.100 -0.002 0.000 0.770 283 P CB 0.667 32.364 31.700 -0.005 0.000 0.786 284 V N 1.136 121.048 119.914 -0.005 0.000 2.339 284 V HA 0.049 4.169 4.120 0.000 0.000 0.234 284 V C 2.593 178.686 176.094 -0.002 0.000 1.053 284 V CA 1.770 64.065 62.300 -0.007 0.000 1.042 284 V CB -1.861 29.955 31.823 -0.013 0.000 0.678 284 V HN 0.020 nan 8.190 nan 0.000 0.475 285 A N -1.024 121.795 122.820 -0.002 0.000 2.258 285 A HA 0.035 4.355 4.320 0.000 0.000 0.206 285 A C 0.990 178.583 177.584 0.015 0.000 1.222 285 A CA 0.132 52.171 52.037 0.005 0.000 0.822 285 A CB -0.989 18.012 19.000 0.000 0.000 0.804 285 A HN 0.598 nan 8.150 nan 0.000 0.483 286 K N 0.456 120.864 120.400 0.014 0.000 3.777 286 K HA -0.182 4.138 4.320 0.000 0.000 0.276 286 K C -0.051 176.563 176.600 0.024 0.000 0.877 286 K CA 0.754 57.053 56.287 0.020 0.000 0.724 286 K CB -1.711 30.807 32.500 0.030 0.000 1.589 286 K HN 0.859 nan 8.250 nan 0.000 0.444 287 S N -1.244 114.466 115.700 0.017 0.000 2.651 287 S HA 0.927 5.397 4.470 0.000 0.000 0.279 287 S C -0.886 173.724 174.600 0.016 0.000 1.148 287 S CA -0.428 57.784 58.200 0.019 0.000 0.837 287 S CB 2.890 66.100 63.200 0.017 0.000 1.138 287 S HN 0.650 nan 8.310 nan 0.000 0.478 288 A N 0.678 123.509 122.820 0.019 0.000 2.511 288 A HA 0.838 5.159 4.320 0.000 0.000 0.293 288 A C -0.549 177.049 177.584 0.023 0.000 1.098 288 A CA -0.329 51.719 52.037 0.017 0.000 0.643 288 A CB 0.615 19.625 19.000 0.016 0.000 1.302 288 A HN 1.828 nan 8.150 nan 0.000 0.446 289 T N -0.568 114.000 114.554 0.022 0.000 2.794 289 T HA 0.640 4.990 4.350 0.000 0.000 0.280 289 T C -0.836 173.883 174.700 0.031 0.000 0.987 289 T CA -0.497 61.620 62.100 0.028 0.000 0.993 289 T CB 0.690 69.572 68.868 0.023 0.000 0.939 289 T HN 0.475 nan 8.240 nan 0.000 0.449 290 L N 3.815 125.063 121.223 0.042 0.000 2.296 290 L HA 0.573 4.913 4.340 0.000 0.000 0.286 290 L C -0.100 176.801 176.870 0.051 0.000 1.023 290 L CA -1.066 53.801 54.840 0.045 0.000 0.812 290 L CB 1.050 43.141 42.059 0.053 0.000 1.223 290 L HN 0.743 nan 8.230 nan 0.000 0.421 291 I N 3.832 124.428 120.570 0.044 0.000 2.433 291 I HA 0.580 4.750 4.170 0.000 0.000 0.292 291 I C -0.500 175.646 176.117 0.048 0.000 1.001 291 I CA -0.745 60.582 61.300 0.046 0.000 1.119 291 I CB 2.131 40.153 38.000 0.038 0.000 1.289 291 I HN 0.174 nan 8.210 nan 0.000 0.438 292 V N 5.723 125.671 119.914 0.057 0.000 2.914 292 V HA 0.517 4.637 4.120 0.000 0.000 0.314 292 V C -0.537 175.590 176.094 0.054 0.000 1.084 292 V CA -0.520 61.813 62.300 0.055 0.000 0.963 292 V CB 2.628 34.491 31.823 0.067 0.000 1.025 292 V HN 0.737 nan 8.190 nan 0.000 0.432 293 E N 0.818 121.046 120.200 0.047 0.000 2.383 293 E HA 0.428 4.778 4.350 0.000 0.000 0.275 293 E C -1.117 175.506 176.600 0.038 0.000 0.918 293 E CA -0.778 55.649 56.400 0.046 0.000 0.764 293 E CB 2.132 31.861 29.700 0.048 0.000 1.252 293 E HN 0.609 nan 8.360 nan 0.000 0.449 294 S N 1.455 117.176 115.700 0.035 0.000 2.702 294 S HA 0.088 4.558 4.470 0.000 0.000 0.314 294 S C -0.384 174.234 174.600 0.029 0.000 1.244 294 S CA 0.244 58.462 58.200 0.031 0.000 1.058 294 S CB 0.065 63.283 63.200 0.031 0.000 0.783 294 S HN 0.396 nan 8.310 nan 0.000 0.503 295 S N 1.427 117.143 115.700 0.026 0.000 2.588 295 S HA 0.402 4.872 4.470 0.000 0.000 0.275 295 S C -1.440 173.171 174.600 0.019 0.000 1.130 295 S CA -1.090 57.123 58.200 0.022 0.000 0.855 295 S CB 1.387 64.599 63.200 0.021 0.000 1.116 295 S HN 0.611 nan 8.310 nan 0.000 0.472 296 D N 2.186 122.596 120.400 0.017 0.000 2.359 296 D HA 0.410 5.050 4.640 0.000 0.000 0.230 296 D C -0.459 175.849 176.300 0.012 0.000 1.118 296 D CA -0.271 53.737 54.000 0.014 0.000 0.844 296 D CB 0.663 41.471 40.800 0.013 0.000 1.059 296 D HN 0.137 nan 8.370 nan 0.000 0.493 297 L N 1.922 123.151 121.223 0.011 0.000 2.387 297 L HA 0.484 4.824 4.340 0.000 0.000 0.266 297 L C 0.418 177.292 176.870 0.006 0.000 1.059 297 L CA -0.601 54.244 54.840 0.008 0.000 0.801 297 L CB 0.485 42.549 42.059 0.007 0.000 1.223 297 L HN 0.118 nan 8.230 nan 0.000 0.456 298 K N -0.166 120.237 120.400 0.005 0.000 2.371 298 K HA 0.603 4.923 4.320 0.000 0.000 0.251 298 K C 0.085 176.686 176.600 0.002 0.000 0.934 298 K CA -0.440 55.849 56.287 0.004 0.000 0.798 298 K CB 1.645 34.148 32.500 0.004 0.000 1.204 298 K HN 0.729 nan 8.250 nan 0.000 0.427 299 G N 0.288 109.089 108.800 0.001 0.000 2.771 299 G HA2 0.299 4.259 3.960 0.000 0.000 0.242 299 G HA3 0.299 4.259 3.960 0.000 0.000 0.242 299 G C -0.352 174.547 174.900 -0.001 0.000 1.233 299 G CA 0.334 45.434 45.100 -0.000 0.000 0.858 299 G HN 0.469 nan 8.290 nan 0.000 0.591 300 T N -1.450 113.103 114.554 -0.003 0.000 2.749 300 T HA 0.415 4.765 4.350 0.000 0.000 0.310 300 T C -1.464 173.234 174.700 -0.004 0.000 1.496 300 T CA -0.639 61.459 62.100 -0.003 0.000 1.006 300 T CB 1.699 70.565 68.868 -0.004 0.000 1.457 300 T HN 0.611 nan 8.240 nan 0.000 0.497 301 E N 1.729 121.927 120.200 -0.004 0.000 2.166 301 E HA 0.604 4.954 4.350 0.000 0.000 0.275 301 E C -1.009 175.588 176.600 -0.005 0.000 0.941 301 E CA -0.622 55.776 56.400 -0.004 0.000 0.784 301 E CB 0.821 30.520 29.700 -0.003 0.000 1.115 301 E HN 0.506 nan 8.360 nan 0.000 0.399 302 I N 5.982 126.549 120.570 -0.005 0.000 2.420 302 I HA 0.319 4.489 4.170 0.000 0.000 0.282 302 I C -0.225 175.889 176.117 -0.004 0.000 1.019 302 I CA -0.703 60.594 61.300 -0.006 0.000 1.130 302 I CB 0.641 38.635 38.000 -0.010 0.000 1.262 302 I HN 0.625 nan 8.210 nan 0.000 0.454 303 C N 2.380 121.679 119.300 -0.002 0.000 3.336 303 C HA 0.888 5.348 4.460 0.000 0.000 0.352 303 C C 0.942 175.934 174.990 0.003 0.000 1.567 303 C CA -0.777 58.241 59.018 0.000 0.000 1.328 303 C CB 0.779 28.519 27.740 0.000 0.000 1.922 303 C HN 0.920 nan 8.230 nan 0.000 0.439 304 G N 0.127 108.930 108.800 0.005 0.000 2.869 304 G HA2 0.329 4.289 3.960 0.000 0.000 0.261 304 G HA3 0.329 4.289 3.960 0.000 0.000 0.261 304 G C 1.184 176.094 174.900 0.017 0.000 0.468 304 G CA 1.687 46.793 45.100 0.010 0.000 1.141 304 G HN 2.844 nan 8.290 nan 0.000 0.235 305 A N 0.958 123.794 122.820 0.026 0.000 2.079 305 A HA -0.281 4.039 4.320 0.000 0.000 0.230 305 A C 1.921 179.526 177.584 0.035 0.000 0.537 305 A CA 2.096 54.160 52.037 0.044 0.000 1.134 305 A CB -1.620 17.407 19.000 0.045 0.000 1.423 305 A HN 2.090 nan 8.150 nan 0.000 0.706 306 L N 0.497 121.731 121.223 0.018 0.000 2.217 306 L HA 0.073 4.413 4.340 0.000 0.000 0.211 306 L C 2.151 179.026 176.870 0.008 0.000 1.107 306 L CA 2.035 56.881 54.840 0.009 0.000 0.783 306 L CB -0.348 41.712 42.059 0.001 0.000 0.919 306 L HN 0.603 nan 8.230 nan 0.000 0.442 307 I N 1.448 122.023 120.570 0.009 0.000 2.068 307 I HA -0.231 3.939 4.170 0.000 0.000 0.238 307 I C -0.195 175.928 176.117 0.010 0.000 1.046 307 I CA 2.004 63.307 61.300 0.006 0.000 1.306 307 I CB -2.874 35.130 38.000 0.006 0.000 1.023 307 I HN 0.281 nan 8.210 nan 0.000 0.399 308 P HA -0.140 nan 4.420 nan 0.000 0.228 308 P C 1.350 178.663 177.300 0.021 0.000 1.151 308 P CA 1.360 64.474 63.100 0.023 0.000 0.770 308 P CB -0.266 31.452 31.700 0.031 0.000 0.786 309 R N -0.247 120.263 120.500 0.016 0.000 2.313 309 R HA 0.102 4.442 4.340 0.000 0.000 0.199 309 R C 0.669 176.970 176.300 0.001 0.000 0.958 309 R CA 0.570 56.675 56.100 0.009 0.000 1.047 309 R CB -0.132 30.170 30.300 0.003 0.000 0.955 309 R HN 0.247 nan 8.270 nan 0.000 0.481 310 L N -4.030 117.191 121.223 -0.002 0.000 3.693 310 L HA 0.239 4.579 4.340 0.000 0.000 0.357 310 L C 0.619 177.477 176.870 -0.020 0.000 1.330 310 L CA -0.131 54.698 54.840 -0.017 0.000 1.046 310 L CB -0.678 41.365 42.059 -0.028 0.000 1.407 310 L HN -0.202 nan 8.230 nan 0.000 0.614 311 I N -1.077 119.490 120.570 -0.005 0.000 2.194 311 I HA -0.178 3.992 4.170 0.000 0.000 0.246 311 I C 1.679 177.788 176.117 -0.014 0.000 1.093 311 I CA 1.501 62.798 61.300 -0.005 0.000 1.355 311 I CB -0.966 37.039 38.000 0.010 0.000 1.046 311 I HN 0.193 nan 8.210 nan 0.000 0.413 312 D N 0.570 120.963 120.400 -0.012 0.000 2.347 312 D HA -0.091 4.549 4.640 0.000 0.000 0.215 312 D C 1.761 178.011 176.300 -0.084 0.000 0.976 312 D CA 0.765 54.750 54.000 -0.025 0.000 0.884 312 D CB -0.052 40.754 40.800 0.009 0.000 0.915 312 D HN 0.470 nan 8.370 nan 0.000 0.526 313 E N -0.102 120.038 120.200 -0.101 0.000 2.474 313 E HA 0.131 4.482 4.350 0.000 0.000 0.194 313 E C 2.024 178.550 176.600 -0.122 0.000 1.041 313 E CA -0.123 56.178 56.400 -0.166 0.000 0.874 313 E CB 0.025 29.631 29.700 -0.157 0.000 0.914 313 E HN 0.228 nan 8.360 nan 0.000 0.498 314 L N 0.735 121.914 121.223 -0.074 0.000 2.131 314 L HA -0.117 4.223 4.340 0.000 0.000 0.210 314 L C -0.752 176.089 176.870 -0.049 0.000 1.092 314 L CA 1.192 56.001 54.840 -0.052 0.000 0.759 314 L CB -1.190 40.850 42.059 -0.032 0.000 0.903 314 L HN 0.153 nan 8.230 nan 0.000 0.435 315 P HA -0.168 nan 4.420 nan 0.000 0.214 315 P C 1.604 178.890 177.300 -0.024 0.000 1.162 315 P CA 1.384 64.469 63.100 -0.024 0.000 0.879 315 P CB -0.035 31.661 31.700 -0.007 0.000 0.786 316 I N -3.342 117.190 120.570 -0.063 0.000 2.546 316 I HA -0.090 4.080 4.170 0.000 0.000 0.255 316 I C 2.172 178.251 176.117 -0.064 0.000 1.163 316 I CA 1.391 62.654 61.300 -0.063 0.000 1.457 316 I CB -1.358 36.529 38.000 -0.188 0.000 1.092 316 I HN -0.137 nan 8.210 nan 0.000 0.434 317 I N 1.489 122.013 120.570 -0.077 0.000 2.315 317 I HA -0.221 3.949 4.170 0.000 0.000 0.248 317 I C 2.792 178.890 176.117 -0.032 0.000 1.117 317 I CA 1.196 62.464 61.300 -0.054 0.000 1.404 317 I CB -0.436 37.531 38.000 -0.054 0.000 1.071 317 I HN 0.319 nan 8.210 nan 0.000 0.419 318 A N 0.955 123.759 122.820 -0.027 0.000 1.908 318 A HA -0.206 4.114 4.320 0.000 0.000 0.218 318 A C 2.355 179.932 177.584 -0.012 0.000 1.181 318 A CA 1.369 53.396 52.037 -0.017 0.000 0.627 318 A CB -0.746 18.246 19.000 -0.013 0.000 0.818 318 A HN 0.421 nan 8.150 nan 0.000 0.445 319 L N -0.674 120.544 121.223 -0.010 0.000 2.056 319 L HA -0.111 4.229 4.340 0.000 0.000 0.207 319 L C 2.396 179.264 176.870 -0.003 0.000 1.078 319 L CA 2.332 57.170 54.840 -0.003 0.000 0.749 319 L CB -0.889 41.174 42.059 0.008 0.000 0.901 319 L HN 0.432 nan 8.230 nan 0.000 0.433 320 L N 1.014 122.232 121.223 -0.008 0.000 2.042 320 L HA -0.150 4.190 4.340 0.000 0.000 0.210 320 L C 2.603 179.470 176.870 -0.005 0.000 1.076 320 L CA 2.173 57.010 54.840 -0.005 0.000 0.749 320 L CB -0.778 41.272 42.059 -0.014 0.000 0.893 320 L HN 0.277 nan 8.230 nan 0.000 0.432 321 A N -2.069 120.746 122.820 -0.008 0.000 2.067 321 A HA -0.157 4.163 4.320 0.000 0.000 0.219 321 A C 2.245 179.826 177.584 -0.004 0.000 1.158 321 A CA 1.900 53.934 52.037 -0.007 0.000 0.661 321 A CB -1.016 17.978 19.000 -0.009 0.000 0.801 321 A HN 0.510 nan 8.150 nan 0.000 0.452 322 T N -0.033 114.518 114.554 -0.005 0.000 2.915 322 T HA -0.079 4.271 4.350 0.000 0.000 0.269 322 T C 1.604 176.302 174.700 -0.002 0.000 1.071 322 T CA 1.362 63.459 62.100 -0.006 0.000 1.132 322 T CB -0.134 68.727 68.868 -0.011 0.000 0.878 322 T HN 0.453 nan 8.240 nan 0.000 0.479 323 Q N 0.103 119.904 119.800 0.001 0.000 2.280 323 Q HA 0.421 4.761 4.340 0.000 0.000 0.201 323 Q C 0.443 176.446 176.000 0.006 0.000 0.890 323 Q CA -0.111 55.695 55.803 0.005 0.000 0.947 323 Q CB 0.203 28.947 28.738 0.009 0.000 1.081 323 Q HN 0.461 nan 8.270 nan 0.000 0.502 324 A N 0.955 123.778 122.820 0.004 0.000 2.303 324 A HA 0.427 4.747 4.320 0.000 0.000 0.317 324 A C 0.090 177.676 177.584 0.004 0.000 1.149 324 A CA -0.532 51.508 52.037 0.004 0.000 0.822 324 A CB 0.787 19.788 19.000 0.002 0.000 1.131 324 A HN -0.030 nan 8.150 nan 0.000 0.493 325 Q N 0.568 120.371 119.800 0.005 0.000 2.304 325 Q HA 0.464 4.805 4.340 0.000 0.000 0.260 325 Q C 0.819 176.821 176.000 0.004 0.000 0.965 325 Q CA 1.405 57.211 55.803 0.005 0.000 0.898 325 Q CB 0.929 29.671 28.738 0.006 0.000 1.196 325 Q HN 1.683 nan 8.270 nan 0.000 0.402 326 G N 0.931 109.733 108.800 0.004 0.000 2.615 326 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 326 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 326 G C -0.894 174.007 174.900 0.002 0.000 1.339 326 G CA -0.494 44.608 45.100 0.003 0.000 0.884 326 G HN 0.499 nan 8.290 nan 0.000 0.559 327 V N 1.071 120.986 119.914 0.001 0.000 2.532 327 V HA 0.769 4.889 4.120 0.000 0.000 0.295 327 V C 0.771 176.865 176.094 -0.001 0.000 1.041 327 V CA 0.344 62.644 62.300 0.000 0.000 0.926 327 V CB 1.515 33.338 31.823 0.001 0.000 0.992 327 V HN 1.550 nan 8.190 nan 0.000 0.457 328 T N 1.209 115.762 114.554 -0.002 0.000 2.824 328 T HA 0.767 5.117 4.350 0.000 0.000 0.282 328 T C -0.845 173.852 174.700 -0.004 0.000 0.993 328 T CA -0.678 61.420 62.100 -0.004 0.000 0.967 328 T CB 1.559 70.424 68.868 -0.005 0.000 0.960 328 T HN 0.295 nan 8.240 nan 0.000 0.441 329 V N 4.130 124.042 119.914 -0.004 0.000 2.513 329 V HA 0.553 4.673 4.120 0.000 0.000 0.299 329 V C -0.247 175.843 176.094 -0.005 0.000 1.035 329 V CA -0.937 61.360 62.300 -0.004 0.000 0.889 329 V CB 1.523 33.344 31.823 -0.003 0.000 0.988 329 V HN 0.891 nan 8.190 nan 0.000 0.440 330 I N 5.882 126.448 120.570 -0.006 0.000 2.410 330 I HA 0.522 4.692 4.170 0.000 0.000 0.286 330 I C -0.173 175.940 176.117 -0.006 0.000 1.009 330 I CA -0.461 60.835 61.300 -0.007 0.000 1.111 330 I CB 1.432 39.426 38.000 -0.009 0.000 1.262 330 I HN 0.718 nan 8.210 nan 0.000 0.443 331 K N 3.700 124.098 120.400 -0.005 0.000 2.439 331 K HA 0.554 4.874 4.320 0.000 0.000 0.260 331 K C -0.792 175.807 176.600 -0.003 0.000 1.032 331 K CA -0.725 55.560 56.287 -0.004 0.000 0.882 331 K CB 1.719 34.217 32.500 -0.003 0.000 1.420 331 K HN 0.358 nan 8.250 nan 0.000 0.455 332 D N -0.970 119.428 120.400 -0.003 0.000 2.981 332 D HA -0.171 4.469 4.640 0.000 0.000 0.223 332 D C -0.173 176.126 176.300 -0.001 0.000 1.151 332 D CA 1.436 55.435 54.000 -0.002 0.000 0.827 332 D CB -1.401 39.399 40.800 -0.000 0.000 1.101 332 D HN 0.697 nan 8.370 nan 0.000 0.426 333 A N 0.462 123.281 122.820 -0.002 0.000 2.701 333 A HA 0.191 4.511 4.320 0.000 0.000 0.297 333 A C 1.647 179.229 177.584 -0.003 0.000 1.197 333 A CA -0.226 51.810 52.037 -0.002 0.000 0.963 333 A CB 0.328 19.325 19.000 -0.005 0.000 1.175 333 A HN 0.123 nan 8.150 nan 0.000 0.531 334 E N 0.546 120.745 120.200 -0.003 0.000 2.401 334 E HA -0.199 4.151 4.350 0.000 0.000 0.199 334 E C 0.570 177.169 176.600 -0.001 0.000 1.023 334 E CA 0.683 57.081 56.400 -0.003 0.000 0.859 334 E CB -0.148 29.550 29.700 -0.003 0.000 0.780 334 E HN 0.564 nan 8.360 nan 0.000 0.523 335 E N 0.889 121.090 120.200 0.001 0.000 2.268 335 E HA -0.037 4.313 4.350 0.000 0.000 0.195 335 E C 2.201 178.804 176.600 0.005 0.000 0.995 335 E CA 0.262 56.665 56.400 0.005 0.000 0.836 335 E CB -0.152 29.554 29.700 0.009 0.000 0.763 335 E HN 0.411 nan 8.360 nan 0.000 0.491 336 L N 0.547 121.770 121.223 0.001 0.000 2.083 336 L HA -0.193 4.147 4.340 0.000 0.000 0.209 336 L C 2.306 179.174 176.870 -0.004 0.000 1.083 336 L CA 1.202 56.041 54.840 -0.001 0.000 0.752 336 L CB -0.326 41.730 42.059 -0.006 0.000 0.899 336 L HN 0.039 nan 8.230 nan 0.000 0.433 337 K N -0.640 119.756 120.400 -0.008 0.000 2.211 337 K HA -0.154 4.166 4.320 0.000 0.000 0.204 337 K C 1.606 178.199 176.600 -0.011 0.000 1.047 337 K CA 0.998 57.277 56.287 -0.013 0.000 0.935 337 K CB -0.176 32.316 32.500 -0.014 0.000 0.728 337 K HN 0.148 nan 8.250 nan 0.000 0.452 338 V N 1.216 121.128 119.914 -0.003 0.000 3.342 338 V HA 0.020 4.140 4.120 0.000 0.000 0.322 338 V C 0.192 176.291 176.094 0.009 0.000 1.370 338 V CA 0.069 62.370 62.300 0.001 0.000 1.170 338 V CB -0.287 31.539 31.823 0.004 0.000 1.101 338 V HN 0.128 nan 8.190 nan 0.000 0.442 339 K N 0.288 120.695 120.400 0.012 0.000 2.731 339 K HA 0.240 4.560 4.320 0.000 0.000 0.284 339 K C 1.367 177.988 176.600 0.034 0.000 1.027 339 K CA -0.151 56.152 56.287 0.027 0.000 1.040 339 K CB 0.017 32.535 32.500 0.030 0.000 1.334 339 K HN 0.226 nan 8.250 nan 0.000 0.498 340 E N 0.585 120.820 120.200 0.059 0.000 2.273 340 E HA -0.145 4.205 4.350 0.000 0.000 0.198 340 E C 0.387 177.019 176.600 0.054 0.000 1.002 340 E CA 1.342 57.785 56.400 0.071 0.000 0.828 340 E CB -0.068 29.706 29.700 0.124 0.000 0.747 340 E HN 0.676 nan 8.360 nan 0.000 0.491 341 T N -2.688 111.886 114.554 0.035 0.000 2.787 341 T HA 0.125 4.476 4.350 0.000 0.000 0.297 341 T C -1.080 173.608 174.700 -0.019 0.000 1.221 341 T CA -1.090 61.011 62.100 0.001 0.000 1.006 341 T CB 1.821 70.701 68.868 0.019 0.000 1.328 341 T HN -0.203 nan 8.240 nan 0.000 0.509 342 D N 0.242 120.609 120.400 -0.054 0.000 2.416 342 D HA 0.188 4.828 4.640 0.000 0.000 0.240 342 D C 1.032 177.311 176.300 -0.034 0.000 1.250 342 D CA -0.322 53.651 54.000 -0.046 0.000 0.967 342 D CB 0.439 41.199 40.800 -0.067 0.000 1.059 342 D HN 0.479 nan 8.370 nan 0.000 0.512 343 R N 2.724 123.215 120.500 -0.016 0.000 2.377 343 R HA -0.001 4.339 4.340 0.000 0.000 0.207 343 R C 1.594 177.887 176.300 -0.011 0.000 1.075 343 R CA 0.531 56.625 56.100 -0.009 0.000 1.035 343 R CB 0.357 30.653 30.300 -0.006 0.000 0.857 343 R HN 0.547 nan 8.270 nan 0.000 0.475 344 I N -0.628 119.932 120.570 -0.016 0.000 2.364 344 I HA -0.177 3.993 4.170 0.000 0.000 0.241 344 I C 2.377 178.484 176.117 -0.016 0.000 1.082 344 I CA 0.727 62.019 61.300 -0.014 0.000 1.401 344 I CB -0.070 37.921 38.000 -0.015 0.000 1.126 344 I HN 0.045 nan 8.210 nan 0.000 0.429 345 Q N 0.961 120.745 119.800 -0.027 0.000 2.016 345 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 345 Q C 2.074 178.059 176.000 -0.026 0.000 0.978 345 Q CA 1.940 57.724 55.803 -0.032 0.000 0.833 345 Q CB -0.334 28.371 28.738 -0.054 0.000 0.895 345 Q HN 0.297 nan 8.270 nan 0.000 0.427 346 V N -0.478 119.414 119.914 -0.035 0.000 2.407 346 V HA -0.199 3.921 4.120 0.000 0.000 0.248 346 V C 2.193 178.311 176.094 0.040 0.000 1.055 346 V CA 1.476 63.779 62.300 0.004 0.000 1.049 346 V CB -0.431 31.396 31.823 0.008 0.000 0.662 346 V HN 0.219 nan 8.190 nan 0.000 0.455 347 V N 0.081 120.007 119.914 0.019 0.000 2.379 347 V HA -0.158 3.962 4.120 0.000 0.000 0.245 347 V C 2.665 178.767 176.094 0.013 0.000 1.044 347 V CA 1.771 64.082 62.300 0.017 0.000 1.036 347 V CB -0.833 30.993 31.823 0.005 0.000 0.664 347 V HN 0.543 nan 8.190 nan 0.000 0.453 348 A N -0.089 122.735 122.820 0.007 0.000 1.902 348 A HA -0.236 4.084 4.320 0.000 0.000 0.217 348 A C 1.991 179.583 177.584 0.013 0.000 1.181 348 A CA 2.026 54.066 52.037 0.006 0.000 0.623 348 A CB -0.554 18.447 19.000 0.001 0.000 0.818 348 A HN 0.541 nan 8.150 nan 0.000 0.443 349 D N 0.084 120.498 120.400 0.023 0.000 2.097 349 D HA -0.020 4.620 4.640 0.000 0.000 0.197 349 D C 2.330 178.657 176.300 0.046 0.000 0.984 349 D CA 1.514 55.537 54.000 0.038 0.000 0.826 349 D CB -0.602 40.229 40.800 0.052 0.000 0.973 349 D HN 0.389 nan 8.370 nan 0.000 0.460 350 A N 1.130 123.983 122.820 0.055 0.000 1.873 350 A HA -0.173 4.148 4.320 0.000 0.000 0.218 350 A C 2.438 180.031 177.584 0.016 0.000 1.193 350 A CA 1.271 53.336 52.037 0.048 0.000 0.629 350 A CB -0.975 18.057 19.000 0.053 0.000 0.826 350 A HN 0.213 nan 8.150 nan 0.000 0.447 351 L N -0.538 120.687 121.223 0.004 0.000 2.141 351 L HA -0.155 4.185 4.340 0.000 0.000 0.209 351 L C 2.210 179.059 176.870 -0.035 0.000 1.094 351 L CA 0.974 55.803 54.840 -0.019 0.000 0.763 351 L CB -0.633 41.417 42.059 -0.015 0.000 0.908 351 L HN 0.371 nan 8.230 nan 0.000 0.437 352 N N -0.036 118.657 118.700 -0.011 0.000 2.223 352 N HA -0.142 4.598 4.740 0.000 0.000 0.185 352 N C 2.013 177.522 175.510 -0.002 0.000 1.016 352 N CA 1.629 54.675 53.050 -0.006 0.000 0.863 352 N CB -0.184 38.311 38.487 0.013 0.000 0.983 352 N HN 0.353 nan 8.380 nan 0.000 0.429 353 S N -0.734 114.973 115.700 0.012 0.000 2.555 353 S HA 0.066 4.536 4.470 0.000 0.000 0.230 353 S C 1.734 176.333 174.600 -0.002 0.000 0.978 353 S CA 0.498 58.730 58.200 0.052 0.000 0.934 353 S CB -0.014 63.223 63.200 0.062 0.000 0.766 353 S HN 0.231 nan 8.310 nan 0.000 0.533 354 M N -0.248 119.246 119.600 -0.177 0.000 2.838 354 M HA 0.350 4.830 4.480 0.000 0.000 0.251 354 M C 2.071 177.911 176.300 -0.766 0.000 1.393 354 M CA 1.030 56.063 55.300 -0.445 0.000 1.196 354 M CB 0.439 32.922 32.600 -0.195 0.000 1.276 354 M HN 0.500 nan 8.290 nan 0.000 0.541 355 G N -0.480 108.104 108.800 -0.359 0.000 2.408 355 G HA2 0.593 4.553 3.960 0.000 0.000 0.190 355 G HA3 0.593 4.553 3.960 0.000 0.000 0.190 355 G C 0.301 175.149 174.900 -0.087 0.000 1.377 355 G CA 0.528 45.492 45.100 -0.227 0.000 0.690 355 G HN 0.611 nan 8.290 nan 0.000 1.014 356 A N 0.143 122.925 122.820 -0.063 0.000 6.137 356 A HA 0.203 4.523 4.320 0.000 0.000 0.218 356 A C 0.445 178.024 177.584 -0.008 0.000 2.421 356 A CA 0.686 52.713 52.037 -0.016 0.000 0.693 356 A CB -1.437 17.572 19.000 0.015 0.000 0.817 356 A HN 1.237 nan 8.150 nan 0.000 0.338 357 D N -1.544 118.858 120.400 0.003 0.000 2.746 357 D HA -0.156 4.484 4.640 0.000 0.000 0.236 357 D C -0.358 175.943 176.300 0.001 0.000 1.129 357 D CA 1.748 55.750 54.000 0.004 0.000 0.691 357 D CB -1.185 39.618 40.800 0.004 0.000 1.077 357 D HN 0.974 nan 8.370 nan 0.000 0.432 358 I N 0.769 121.339 120.570 0.001 0.000 2.411 358 I HA 0.121 4.291 4.170 0.000 0.000 0.284 358 I C 0.223 176.340 176.117 0.001 0.000 1.012 358 I CA -0.376 60.924 61.300 -0.001 0.000 1.119 358 I CB 1.868 39.866 38.000 -0.003 0.000 1.261 358 I HN -0.256 nan 8.210 nan 0.000 0.448 359 T N 7.804 122.359 114.554 0.000 0.000 2.753 359 T HA 0.315 4.665 4.350 0.000 0.000 0.297 359 T C -2.369 172.330 174.700 -0.002 0.000 0.981 359 T CA -1.248 60.853 62.100 0.001 0.000 0.956 359 T CB 0.902 69.770 68.868 0.001 0.000 0.936 359 T HN 0.339 nan 8.240 nan 0.000 0.463 360 P HA 0.272 nan 4.420 nan 0.000 0.275 360 P C -0.280 177.017 177.300 -0.005 0.000 1.228 360 P CA -0.282 62.815 63.100 -0.005 0.000 0.786 360 P CB 0.905 32.601 31.700 -0.007 0.000 0.927 361 T N -2.303 112.248 114.554 -0.006 0.000 2.864 361 T HA 0.579 4.929 4.350 0.000 0.000 0.289 361 T C 1.219 175.915 174.700 -0.007 0.000 1.082 361 T CA -0.307 61.789 62.100 -0.006 0.000 1.009 361 T CB 1.017 69.882 68.868 -0.005 0.000 1.234 361 T HN 0.222 nan 8.240 nan 0.000 0.526 362 A N 0.564 123.380 122.820 -0.006 0.000 2.019 362 A HA 0.049 4.370 4.320 0.000 0.000 0.219 362 A C 1.364 178.944 177.584 -0.007 0.000 1.164 362 A CA 1.792 53.825 52.037 -0.007 0.000 0.644 362 A CB -0.845 18.152 19.000 -0.006 0.000 0.805 362 A HN 0.945 nan 8.150 nan 0.000 0.449 363 D N -3.267 117.130 120.400 -0.006 0.000 2.650 363 D HA 0.441 5.081 4.640 0.000 0.000 0.265 363 D C 0.528 176.824 176.300 -0.006 0.000 1.339 363 D CA 0.665 54.662 54.000 -0.005 0.000 0.816 363 D CB -0.154 40.643 40.800 -0.004 0.000 1.091 363 D HN 0.504 nan 8.370 nan 0.000 0.483 364 G N 0.119 108.915 108.800 -0.006 0.000 2.553 364 G HA2 0.395 4.355 3.960 0.000 0.000 0.106 364 G HA3 0.395 4.355 3.960 0.000 0.000 0.106 364 G C -1.356 173.539 174.900 -0.007 0.000 1.126 364 G CA -0.103 44.993 45.100 -0.007 0.000 1.075 364 G HN 0.511 nan 8.290 nan 0.000 0.472 365 M N -1.036 118.560 119.600 -0.006 0.000 2.694 365 M HA 0.734 5.214 4.480 0.000 0.000 0.276 365 M C -2.057 174.240 176.300 -0.005 0.000 1.167 365 M CA -0.898 54.399 55.300 -0.006 0.000 0.849 365 M CB 1.890 34.486 32.600 -0.006 0.000 1.705 365 M HN 0.457 nan 8.290 nan 0.000 0.504 366 I N 2.516 123.084 120.570 -0.004 0.000 2.436 366 I HA 0.559 4.729 4.170 0.000 0.000 0.289 366 I C -1.080 175.036 176.117 -0.003 0.000 1.010 366 I CA -0.765 60.533 61.300 -0.003 0.000 1.098 366 I CB 2.071 40.070 38.000 -0.002 0.000 1.266 366 I HN 0.602 nan 8.210 nan 0.000 0.434 367 I N 6.041 126.609 120.570 -0.003 0.000 2.389 367 I HA 0.329 4.500 4.170 0.000 0.000 0.288 367 I C -0.148 175.969 176.117 -0.001 0.000 0.999 367 I CA -0.728 60.570 61.300 -0.003 0.000 1.129 367 I CB 1.770 39.767 38.000 -0.005 0.000 1.288 367 I HN 0.504 nan 8.210 nan 0.000 0.444 368 K N 5.250 125.649 120.400 -0.000 0.000 2.253 368 K HA 0.505 4.825 4.320 0.000 0.000 0.277 368 K C 0.130 176.731 176.600 0.001 0.000 1.053 368 K CA -0.303 55.985 56.287 0.002 0.000 0.892 368 K CB 1.212 33.714 32.500 0.003 0.000 1.102 368 K HN 0.827 nan 8.250 nan 0.000 0.469 369 G N 2.237 111.038 108.800 0.002 0.000 2.504 369 G HA2 0.282 4.242 3.960 0.000 0.000 0.288 369 G HA3 0.282 4.242 3.960 0.000 0.000 0.288 369 G C -0.609 174.293 174.900 0.004 0.000 1.182 369 G CA -0.196 44.905 45.100 0.002 0.000 0.894 369 G HN 0.628 nan 8.290 nan 0.000 0.521 370 K N -0.533 119.870 120.400 0.004 0.000 3.548 370 K HA -0.140 4.180 4.320 0.000 0.000 0.316 370 K C -0.542 176.062 176.600 0.007 0.000 1.177 370 K CA 0.435 56.726 56.287 0.007 0.000 0.894 370 K CB -1.861 30.644 32.500 0.009 0.000 1.392 370 K HN 0.595 nan 8.250 nan 0.000 0.451 371 S N 0.854 116.556 115.700 0.003 0.000 2.472 371 S HA 0.825 5.295 4.470 0.000 0.000 0.303 371 S C -0.234 174.367 174.600 0.001 0.000 1.099 371 S CA -0.313 57.888 58.200 0.001 0.000 1.077 371 S CB 1.873 65.066 63.200 -0.012 0.000 1.031 371 S HN 0.624 nan 8.310 nan 0.000 0.487 372 A N 3.681 126.508 122.820 0.011 0.000 2.276 372 A HA 0.584 4.904 4.320 0.000 0.000 0.300 372 A C -0.077 177.509 177.584 0.003 0.000 1.235 372 A CA -0.576 51.472 52.037 0.019 0.000 0.867 372 A CB -0.157 18.866 19.000 0.038 0.000 1.137 372 A HN 0.834 nan 8.150 nan 0.000 0.527 373 L N 3.031 124.243 121.223 -0.019 0.000 2.418 373 L HA 0.512 4.852 4.340 0.000 0.000 0.265 373 L C 0.513 177.371 176.870 -0.020 0.000 1.143 373 L CA -0.612 54.178 54.840 -0.084 0.000 0.809 373 L CB 0.789 42.806 42.059 -0.070 0.000 1.124 373 L HN 1.020 nan 8.230 nan 0.000 0.456 374 H N -0.360 118.720 119.070 0.016 0.000 2.906 374 H HA 0.685 5.241 4.556 0.000 0.000 0.337 374 H C -0.058 175.279 175.328 0.014 0.000 1.257 374 H CA -0.798 55.259 56.048 0.014 0.000 1.192 374 H CB 0.499 30.269 29.762 0.012 0.000 1.912 374 H HN 0.574 nan 8.280 nan 0.000 0.573 375 G N -0.677 108.295 108.800 0.286 0.000 2.664 375 G HA2 0.502 4.462 3.960 0.000 0.000 0.242 375 G HA3 0.502 4.462 3.960 0.000 0.000 0.242 375 G C -0.559 174.470 174.900 0.215 0.000 1.225 375 G CA 0.243 45.451 45.100 0.180 0.000 0.849 375 G HN 1.167 nan 8.290 nan 0.000 0.581 376 A N 0.436 123.321 122.820 0.109 0.000 2.489 376 A HA 0.655 4.975 4.320 0.000 0.000 0.293 376 A C -0.593 177.017 177.584 0.043 0.000 1.004 376 A CA -0.664 51.425 52.037 0.087 0.000 0.626 376 A CB 0.755 19.814 19.000 0.098 0.000 1.345 376 A HN 0.994 nan 8.150 nan 0.000 0.447 377 R N 0.931 121.449 120.500 0.030 0.000 2.295 377 R HA 0.666 5.006 4.340 0.000 0.000 0.324 377 R C -1.631 174.667 176.300 -0.004 0.000 0.968 377 R CA -0.274 55.829 56.100 0.005 0.000 0.837 377 R CB 1.169 31.467 30.300 -0.004 0.000 1.133 377 R HN 0.597 nan 8.270 nan 0.000 0.450 378 V N 4.249 124.151 119.914 -0.020 0.000 2.555 378 V HA 0.308 4.428 4.120 0.000 0.000 0.302 378 V C -0.480 175.554 176.094 -0.100 0.000 1.038 378 V CA -0.958 61.323 62.300 -0.033 0.000 0.887 378 V CB 1.894 33.713 31.823 -0.007 0.000 0.991 378 V HN 0.809 nan 8.190 nan 0.000 0.434 379 N N 1.999 120.581 118.700 -0.196 0.000 2.400 379 N HA 0.317 5.057 4.740 0.000 0.000 0.288 379 N C 0.892 176.177 175.510 -0.375 0.000 1.024 379 N CA -0.215 52.582 53.050 -0.422 0.000 0.894 379 N CB 1.961 39.919 38.487 -0.882 0.000 1.173 379 N HN 0.618 nan 8.380 nan 0.000 0.487 380 T N 2.709 117.119 114.554 -0.240 0.000 2.867 380 T HA -0.019 4.331 4.350 0.000 0.000 0.268 380 T C 0.040 174.783 174.700 0.073 0.000 1.057 380 T CA 0.825 62.887 62.100 -0.064 0.000 1.136 380 T CB -0.533 68.312 68.868 -0.040 0.000 0.874 380 T HN 0.683 nan 8.240 nan 0.000 0.466 381 F N -0.281 119.676 119.950 0.010 0.000 3.057 381 F HA -0.238 4.289 4.527 0.000 0.000 0.287 381 F C 1.309 177.121 175.800 0.020 0.000 0.834 381 F CA 0.368 58.376 58.000 0.014 0.000 1.147 381 F CB -1.993 37.014 39.000 0.011 0.000 1.245 381 F HN 0.353 nan 8.300 nan 0.000 0.509 382 G N -0.288 108.590 108.800 0.130 0.000 2.179 382 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 382 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 382 G C -0.184 174.789 174.900 0.122 0.000 0.977 382 G CA 0.202 45.365 45.100 0.105 0.000 0.641 382 G HN 0.564 nan 8.290 nan 0.000 0.533 383 D N 0.545 121.027 120.400 0.137 0.000 2.373 383 D HA 0.345 4.985 4.640 0.000 0.000 0.227 383 D C 1.874 178.236 176.300 0.103 0.000 1.091 383 D CA -0.293 53.797 54.000 0.150 0.000 0.840 383 D CB 0.205 41.069 40.800 0.107 0.000 1.060 383 D HN 0.418 nan 8.370 nan 0.000 0.502 384 H N 4.792 123.842 119.070 -0.033 0.000 2.422 384 H HA -0.098 4.458 4.556 0.000 0.000 0.298 384 H C 1.011 176.229 175.328 -0.183 0.000 1.098 384 H CA 1.003 56.984 56.048 -0.112 0.000 1.315 384 H CB -0.032 29.677 29.762 -0.088 0.000 1.382 384 H HN 0.398 nan 8.280 nan 0.000 0.523 385 R N 0.234 120.373 120.500 -0.601 0.000 2.115 385 R HA 0.022 4.362 4.340 0.000 0.000 0.226 385 R C 2.412 178.600 176.300 -0.188 0.000 1.100 385 R CA 0.880 56.764 56.100 -0.361 0.000 0.980 385 R CB 0.075 30.218 30.300 -0.260 0.000 0.875 385 R HN 0.274 nan 8.270 nan 0.000 0.445 386 I N 0.953 121.446 120.570 -0.128 0.000 2.226 386 I HA -0.123 4.047 4.170 0.000 0.000 0.245 386 I C 2.513 178.558 176.117 -0.120 0.000 1.100 386 I CA 1.545 62.808 61.300 -0.062 0.000 1.374 386 I CB -1.667 36.343 38.000 0.017 0.000 1.057 386 I HN 0.231 nan 8.210 nan 0.000 0.413 387 G N 0.826 109.521 108.800 -0.175 0.000 2.459 387 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 387 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 387 G C 1.746 176.406 174.900 -0.399 0.000 1.183 387 G CA 0.633 45.602 45.100 -0.217 0.000 0.776 387 G HN 0.264 nan 8.290 nan 0.000 0.552 388 M N -0.099 119.039 119.600 -0.771 0.000 2.229 388 M HA 0.075 4.555 4.480 0.000 0.000 0.264 388 M C 2.569 178.486 176.300 -0.638 0.000 1.063 388 M CA 1.151 55.678 55.300 -1.288 0.000 1.114 388 M CB -0.256 30.868 32.600 -2.460 0.000 1.387 388 M HN 0.352 nan 8.290 nan 0.000 0.420 389 M N -0.075 119.350 119.600 -0.292 0.000 2.099 389 M HA -0.175 4.306 4.480 0.000 0.000 0.262 389 M C 1.782 178.064 176.300 -0.030 0.000 1.067 389 M CA 1.763 57.055 55.300 -0.013 0.000 1.124 389 M CB -0.215 32.408 32.600 0.039 0.000 1.353 389 M HN 0.138 nan 8.290 nan 0.000 0.410 390 T N 1.211 115.731 114.554 -0.057 0.000 2.746 390 T HA -0.051 4.299 4.350 0.000 0.000 0.267 390 T C 1.859 176.572 174.700 0.022 0.000 1.039 390 T CA 1.460 63.553 62.100 -0.012 0.000 1.142 390 T CB -0.546 68.316 68.868 -0.010 0.000 0.866 390 T HN 0.602 nan 8.240 nan 0.000 0.444 391 A N 2.043 124.876 122.820 0.022 0.000 1.873 391 A HA -0.123 4.197 4.320 0.000 0.000 0.218 391 A C 2.273 179.933 177.584 0.126 0.000 1.193 391 A CA 2.049 54.172 52.037 0.144 0.000 0.629 391 A CB -0.777 18.375 19.000 0.254 0.000 0.826 391 A HN 0.651 nan 8.150 nan 0.000 0.447 392 I N -1.728 118.893 120.570 0.085 0.000 2.394 392 I HA 0.062 4.232 4.170 0.000 0.000 0.251 392 I C 2.344 178.501 176.117 0.067 0.000 1.136 392 I CA 1.273 62.627 61.300 0.090 0.000 1.425 392 I CB -1.056 36.994 38.000 0.084 0.000 1.079 392 I HN 0.155 nan 8.210 nan 0.000 0.425 393 A N 1.299 124.147 122.820 0.046 0.000 1.933 393 A HA 0.091 4.411 4.320 0.000 0.000 0.218 393 A C 2.547 180.147 177.584 0.028 0.000 1.175 393 A CA 1.765 53.818 52.037 0.028 0.000 0.628 393 A CB -1.222 17.784 19.000 0.010 0.000 0.814 393 A HN 0.570 nan 8.150 nan 0.000 0.444 394 A N -0.062 122.783 122.820 0.041 0.000 1.978 394 A HA -0.074 4.246 4.320 0.000 0.000 0.220 394 A C 2.052 179.660 177.584 0.041 0.000 1.170 394 A CA 1.433 53.496 52.037 0.043 0.000 0.636 394 A CB -0.633 18.405 19.000 0.062 0.000 0.810 394 A HN 0.501 nan 8.150 nan 0.000 0.448 395 L N -0.932 120.320 121.223 0.048 0.000 2.187 395 L HA -0.131 4.209 4.340 0.000 0.000 0.213 395 L C 1.733 178.618 176.870 0.024 0.000 1.100 395 L CA 0.796 55.658 54.840 0.036 0.000 0.765 395 L CB -0.389 41.700 42.059 0.049 0.000 0.904 395 L HN 0.381 nan 8.230 nan 0.000 0.437 396 L N -0.656 120.582 121.223 0.026 0.000 2.628 396 L HA 0.108 4.448 4.340 0.000 0.000 0.229 396 L C 0.317 177.199 176.870 0.020 0.000 1.137 396 L CA -0.377 54.475 54.840 0.021 0.000 0.909 396 L CB 0.417 42.486 42.059 0.017 0.000 1.137 396 L HN -0.069 nan 8.230 nan 0.000 0.470 397 V N 1.252 121.180 119.914 0.024 0.000 2.370 397 V HA 0.115 4.235 4.120 0.000 0.000 0.257 397 V C 1.452 177.567 176.094 0.036 0.000 1.064 397 V CA 0.315 62.635 62.300 0.033 0.000 0.975 397 V CB 0.714 32.561 31.823 0.039 0.000 1.067 397 V HN 0.357 nan 8.190 nan 0.000 0.485 398 A N 3.934 126.778 122.820 0.039 0.000 1.933 398 A HA -0.076 4.244 4.320 0.000 0.000 0.218 398 A C 1.034 178.639 177.584 0.036 0.000 1.175 398 A CA 1.538 53.596 52.037 0.036 0.000 0.628 398 A CB -0.052 18.970 19.000 0.036 0.000 0.814 398 A HN 0.741 nan 8.150 nan 0.000 0.444 399 D N -2.577 117.850 120.400 0.044 0.000 2.470 399 D HA 0.494 5.134 4.640 0.000 0.000 0.233 399 D C -0.339 175.988 176.300 0.045 0.000 1.372 399 D CA 1.012 55.035 54.000 0.037 0.000 0.994 399 D CB 0.801 41.619 40.800 0.030 0.000 1.377 399 D HN 0.703 nan 8.370 nan 0.000 0.586 400 G N 2.117 110.940 108.800 0.038 0.000 2.368 400 G HA2 0.297 4.257 3.960 0.000 0.000 0.302 400 G HA3 0.297 4.257 3.960 0.000 0.000 0.302 400 G C -1.681 173.242 174.900 0.038 0.000 1.329 400 G CA -0.844 44.281 45.100 0.041 0.000 0.935 400 G HN 0.222 nan 8.290 nan 0.000 0.590 401 E N -0.939 119.283 120.200 0.037 0.000 2.238 401 E HA 0.579 4.929 4.350 0.000 0.000 0.267 401 E C -1.032 175.590 176.600 0.036 0.000 0.887 401 E CA -0.824 55.593 56.400 0.028 0.000 0.769 401 E CB 2.747 32.456 29.700 0.015 0.000 1.187 401 E HN 0.860 nan 8.360 nan 0.000 0.416 402 V N 2.636 122.567 119.914 0.029 0.000 2.409 402 V HA 0.305 4.425 4.120 0.000 0.000 0.291 402 V C -0.759 175.344 176.094 0.015 0.000 1.020 402 V CA -0.421 61.897 62.300 0.029 0.000 0.848 402 V CB 1.385 33.228 31.823 0.034 0.000 0.990 402 V HN 0.523 nan 8.190 nan 0.000 0.430 403 E N 6.043 126.248 120.200 0.008 0.000 2.179 403 E HA 0.422 4.772 4.350 0.000 0.000 0.275 403 E C -1.150 175.444 176.600 -0.010 0.000 0.945 403 E CA -0.623 55.773 56.400 -0.007 0.000 0.792 403 E CB 2.692 32.385 29.700 -0.013 0.000 1.125 403 E HN 0.567 nan 8.360 nan 0.000 0.397 404 L N 3.876 125.091 121.223 -0.013 0.000 2.316 404 L HA 0.309 4.649 4.340 0.000 0.000 0.280 404 L C -0.835 176.015 176.870 -0.033 0.000 1.006 404 L CA -0.588 54.245 54.840 -0.012 0.000 0.836 404 L CB 1.060 43.141 42.059 0.037 0.000 1.221 404 L HN 0.432 nan 8.230 nan 0.000 0.418 405 D N 4.536 124.896 120.400 -0.067 0.000 2.229 405 D HA 0.313 4.953 4.640 0.000 0.000 0.249 405 D C 0.250 176.498 176.300 -0.087 0.000 1.027 405 D CA -0.302 53.649 54.000 -0.082 0.000 0.923 405 D CB 1.393 42.124 40.800 -0.116 0.000 1.174 405 D HN 0.408 nan 8.370 nan 0.000 0.443 406 R N 0.327 120.790 120.500 -0.062 0.000 3.525 406 R HA -0.230 4.110 4.340 0.000 0.000 0.276 406 R C 0.831 177.125 176.300 -0.010 0.000 1.116 406 R CA 0.493 56.568 56.100 -0.042 0.000 0.745 406 R CB -1.879 28.377 30.300 -0.072 0.000 1.185 406 R HN 0.497 nan 8.270 nan 0.000 0.454 407 A N 1.420 124.249 122.820 0.016 0.000 2.070 407 A HA -0.190 4.130 4.320 0.000 0.000 0.220 407 A C 2.075 179.712 177.584 0.089 0.000 1.159 407 A CA 1.501 53.583 52.037 0.075 0.000 0.656 407 A CB -0.233 18.852 19.000 0.141 0.000 0.800 407 A HN 0.578 nan 8.150 nan 0.000 0.453 408 E N 0.668 120.905 120.200 0.063 0.000 2.333 408 E HA -0.112 4.238 4.350 0.000 0.000 0.198 408 E C 1.699 178.326 176.600 0.045 0.000 1.007 408 E CA 1.132 57.569 56.400 0.062 0.000 0.845 408 E CB -0.835 28.891 29.700 0.043 0.000 0.766 408 E HN 0.515 nan 8.360 nan 0.000 0.507 409 A N 1.927 124.767 122.820 0.035 0.000 1.978 409 A HA -0.105 4.215 4.320 0.000 0.000 0.220 409 A C 2.360 179.967 177.584 0.039 0.000 1.170 409 A CA 1.227 53.287 52.037 0.037 0.000 0.636 409 A CB -0.752 18.279 19.000 0.052 0.000 0.810 409 A HN 0.294 nan 8.150 nan 0.000 0.448 410 I N 0.388 120.964 120.570 0.010 0.000 2.423 410 I HA -0.272 3.898 4.170 0.000 0.000 0.254 410 I C 1.470 177.592 176.117 0.008 0.000 1.151 410 I CA 0.945 62.218 61.300 -0.044 0.000 1.421 410 I CB -0.505 37.364 38.000 -0.217 0.000 1.079 410 I HN 0.330 nan 8.210 nan 0.000 0.431 411 N N 0.334 119.051 118.700 0.030 0.000 2.519 411 N HA -0.114 4.626 4.740 0.000 0.000 0.186 411 N C 1.689 177.199 175.510 0.001 0.000 1.062 411 N CA 1.014 54.090 53.050 0.043 0.000 0.910 411 N CB -0.330 38.186 38.487 0.048 0.000 0.958 411 N HN 0.328 nan 8.380 nan 0.000 0.445 412 T N -0.278 114.241 114.554 -0.058 0.000 2.833 412 T HA -0.085 4.265 4.350 0.000 0.000 0.269 412 T C 1.854 176.445 174.700 -0.182 0.000 1.054 412 T CA 1.719 63.722 62.100 -0.161 0.000 1.135 412 T CB 0.015 68.688 68.868 -0.326 0.000 0.869 412 T HN 0.506 nan 8.240 nan 0.000 0.466 413 S N -1.748 113.888 115.700 -0.106 0.000 2.684 413 S HA 0.231 4.701 4.470 0.000 0.000 0.268 413 S C 0.056 174.733 174.600 0.128 0.000 1.075 413 S CA -0.736 57.458 58.200 -0.009 0.000 1.184 413 S CB 0.206 63.435 63.200 0.049 0.000 1.129 413 S HN 0.556 nan 8.310 nan 0.000 0.630 414 Y N 1.936 122.245 120.300 0.016 0.000 2.516 414 Y HA 0.361 4.911 4.550 0.000 0.000 0.329 414 Y C -2.710 173.238 175.900 0.080 0.000 1.095 414 Y CA -2.065 56.074 58.100 0.064 0.000 1.213 414 Y CB 1.367 39.862 38.460 0.057 0.000 1.109 414 Y HN 0.092 nan 8.280 nan 0.000 0.630 415 P HA -0.200 nan 4.420 nan 0.000 0.216 415 P C 1.193 178.629 177.300 0.227 0.000 1.150 415 P CA 1.917 65.141 63.100 0.205 0.000 0.843 415 P CB 0.218 32.006 31.700 0.147 0.000 0.787 416 S N -2.647 113.244 115.700 0.319 0.000 2.660 416 S HA 0.067 4.537 4.470 0.000 0.000 0.227 416 S C 1.402 176.079 174.600 0.129 0.000 0.948 416 S CA -0.556 57.794 58.200 0.249 0.000 0.948 416 S CB -1.508 61.854 63.200 0.269 0.000 0.779 416 S HN -0.035 nan 8.310 nan 0.000 0.487 417 F N 2.707 122.466 119.950 -0.319 0.000 2.027 417 F HA -0.122 4.405 4.527 0.000 0.000 0.297 417 F C 1.534 177.117 175.800 -0.362 0.000 1.129 417 F CA 1.484 58.956 58.000 -0.879 0.000 1.195 417 F CB -0.683 37.641 39.000 -1.126 0.000 0.960 417 F HN 0.269 nan 8.300 nan 0.000 0.485 418 F N 0.847 120.696 119.950 -0.170 0.000 2.269 418 F HA -0.176 4.351 4.527 0.000 0.000 0.301 418 F C 2.349 178.058 175.800 -0.152 0.000 1.082 418 F CA 1.563 59.447 58.000 -0.194 0.000 1.360 418 F CB -1.049 37.944 39.000 -0.012 0.000 1.041 418 F HN 0.044 nan 8.300 nan 0.000 0.512 419 D N 0.119 120.562 120.400 0.072 0.000 2.097 419 D HA -0.143 4.497 4.640 0.000 0.000 0.197 419 D C 1.891 178.169 176.300 -0.037 0.000 0.984 419 D CA 1.314 55.339 54.000 0.043 0.000 0.826 419 D CB -0.376 40.466 40.800 0.070 0.000 0.973 419 D HN 0.159 nan 8.370 nan 0.000 0.460 420 D N 0.089 120.440 120.400 -0.082 0.000 2.117 420 D HA -0.125 4.515 4.640 0.000 0.000 0.197 420 D C 2.119 178.184 176.300 -0.393 0.000 0.987 420 D CA 0.276 54.161 54.000 -0.192 0.000 0.829 420 D CB -0.338 40.408 40.800 -0.089 0.000 0.961 420 D HN 0.119 nan 8.370 nan 0.000 0.460 421 L N 1.504 122.512 121.223 -0.357 0.000 1.989 421 L HA -0.173 4.167 4.340 0.000 0.000 0.211 421 L C 1.884 178.631 176.870 -0.205 0.000 1.071 421 L CA 1.847 56.511 54.840 -0.292 0.000 0.749 421 L CB -0.630 41.349 42.059 -0.132 0.000 0.890 421 L HN -0.112 nan 8.230 nan 0.000 0.431 422 E N -0.042 120.100 120.200 -0.096 0.000 2.130 422 E HA -0.212 4.138 4.350 0.000 0.000 0.196 422 E C 2.326 178.918 176.600 -0.014 0.000 0.998 422 E CA 1.536 57.919 56.400 -0.028 0.000 0.806 422 E CB -0.494 29.245 29.700 0.065 0.000 0.738 422 E HN 0.787 nan 8.360 nan 0.000 0.459 423 S N 0.242 115.903 115.700 -0.065 0.000 2.423 423 S HA -0.048 4.422 4.470 0.000 0.000 0.231 423 S C 2.143 176.685 174.600 -0.097 0.000 1.014 423 S CA 0.558 58.730 58.200 -0.047 0.000 0.965 423 S CB -0.346 62.806 63.200 -0.081 0.000 0.785 423 S HN 0.172 nan 8.310 nan 0.000 0.495 424 L N 0.478 121.575 121.223 -0.211 0.000 2.127 424 L HA 0.182 4.522 4.340 0.000 0.000 0.203 424 L C 2.544 179.292 176.870 -0.204 0.000 1.080 424 L CA 0.774 55.482 54.840 -0.220 0.000 0.768 424 L CB -0.540 41.312 42.059 -0.346 0.000 0.924 424 L HN 0.263 nan 8.230 nan 0.000 0.444 425 I N -0.473 119.914 120.570 -0.305 0.000 2.264 425 I HA -0.274 3.897 4.170 0.000 0.000 0.248 425 I C 0.984 176.819 176.117 -0.469 0.000 1.111 425 I CA 1.083 62.103 61.300 -0.466 0.000 1.382 425 I CB -0.354 37.283 38.000 -0.606 0.000 1.060 425 I HN 0.327 nan 8.210 nan 0.000 0.418 426 H N 1.194 120.237 119.070 -0.045 0.000 2.553 426 H HA 0.499 5.055 4.556 0.000 0.000 0.222 426 H C 0.407 175.772 175.328 0.061 0.000 1.779 426 H CA 0.071 56.131 56.048 0.020 0.000 1.241 426 H CB -0.187 29.576 29.762 0.003 0.000 1.647 426 H HN 0.253 nan 8.280 nan 0.000 0.523 427 G N 0.000 108.920 108.800 0.200 0.000 5.446 427 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 427 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 427 G CA 0.000 45.226 45.100 0.210 0.000 0.502 427 G HN 0.000 nan 8.290 nan 0.000 0.925