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 1mo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTQTPDREKA LELAVAQIEK SYGKGSVMRL GDEARQPISV IPTGSIALDV DATA SEQUENCE ALGIGGLPRG RVIEIYGPES SGKTTVALHA VANAQAAGGV AAFIDAEHAL DATA SEQUENCE DPDYAKKLGV DTDSLLVSQP DTGEQALEIA DMLIRSGALD IVVIDSVAAL DATA SEQUENCE VPRAELEXXX XXXXVGLQAR LMSQALRKMT GALNNSGTTA IFINQLXXXX DATA SEQUENCE XXXXXXXXXT TGGKALKFYA SVRMDVRRVE TLKDGTNAVG NRTRVKVVKN DATA SEQUENCE KCLAPFKQAE FDILYGKGIS REGSLIDMGV DQGLIRKSGA WFTYEGEQLG DATA SEQUENCE QGKENARNFL VENADVADEI EKKIKEKLG 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 T N 0.203 114.759 114.554 0.003 0.000 3.231 2 T HA 0.341 4.691 4.350 0.000 0.000 0.292 2 T C 0.625 175.327 174.700 0.003 0.000 1.001 2 T CA 0.752 62.854 62.100 0.003 0.000 0.920 2 T CB -0.294 68.575 68.868 0.003 0.000 1.140 2 T HN 1.163 nan 8.240 nan 0.000 0.525 3 Q N -0.304 119.498 119.800 0.004 0.000 2.700 3 Q HA 0.515 4.855 4.340 0.000 0.000 0.232 3 Q C 0.827 176.829 176.000 0.004 0.000 1.110 3 Q CA 1.045 56.850 55.803 0.004 0.000 1.026 3 Q CB 0.211 28.952 28.738 0.005 0.000 1.311 3 Q HN 0.273 nan 8.270 nan 0.000 0.583 4 T N -1.598 112.959 114.554 0.004 0.000 3.918 4 T HA 0.122 4.472 4.350 0.000 0.000 0.319 4 T C -1.166 173.537 174.700 0.005 0.000 0.905 4 T CA 0.425 62.528 62.100 0.005 0.000 1.206 4 T CB -1.142 67.729 68.868 0.004 0.000 1.044 4 T HN 0.600 nan 8.240 nan 0.000 0.499 5 P HA 0.129 nan 4.420 nan 0.000 0.216 5 P C 0.476 177.779 177.300 0.005 0.000 1.151 5 P CA 1.713 64.816 63.100 0.005 0.000 0.863 5 P CB -0.384 31.319 31.700 0.004 0.000 0.790 6 D N -0.131 120.272 120.400 0.005 0.000 2.392 6 D HA -0.075 4.565 4.640 0.000 0.000 0.228 6 D C 1.938 178.241 176.300 0.006 0.000 1.003 6 D CA 1.084 55.087 54.000 0.006 0.000 0.917 6 D CB -0.833 39.970 40.800 0.005 0.000 0.890 6 D HN 0.146 nan 8.370 nan 0.000 0.532 7 R N 1.264 121.767 120.500 0.007 0.000 2.062 7 R HA 0.017 4.357 4.340 0.000 0.000 0.226 7 R C 2.061 178.366 176.300 0.008 0.000 1.125 7 R CA 1.103 57.207 56.100 0.007 0.000 0.966 7 R CB -1.415 28.889 30.300 0.007 0.000 0.861 7 R HN 0.169 nan 8.270 nan 0.000 0.433 8 E N 0.301 120.506 120.200 0.008 0.000 2.463 8 E HA -0.128 4.222 4.350 0.000 0.000 0.201 8 E C 1.464 178.069 176.600 0.009 0.000 1.045 8 E CA 1.127 57.532 56.400 0.009 0.000 0.872 8 E CB 0.093 29.798 29.700 0.008 0.000 0.797 8 E HN 0.646 nan 8.360 nan 0.000 0.538 9 K N -0.176 120.229 120.400 0.008 0.000 2.287 9 K HA 0.152 4.472 4.320 0.000 0.000 0.199 9 K C 2.016 178.622 176.600 0.009 0.000 1.061 9 K CA 0.630 56.922 56.287 0.008 0.000 0.976 9 K CB 0.208 32.713 32.500 0.007 0.000 0.898 9 K HN 0.016 nan 8.250 nan 0.000 0.492 10 A N 1.374 124.199 122.820 0.009 0.000 1.873 10 A HA -0.138 4.182 4.320 0.000 0.000 0.215 10 A C 1.976 179.567 177.584 0.012 0.000 1.186 10 A CA 1.124 53.167 52.037 0.010 0.000 0.616 10 A CB -0.589 18.416 19.000 0.009 0.000 0.823 10 A HN 0.310 nan 8.150 nan 0.000 0.442 11 L N 0.234 121.465 121.223 0.012 0.000 2.012 11 L HA -0.180 4.160 4.340 0.000 0.000 0.210 11 L C 2.231 179.110 176.870 0.016 0.000 1.073 11 L CA 2.714 57.563 54.840 0.014 0.000 0.748 11 L CB -0.856 41.211 42.059 0.014 0.000 0.891 11 L HN 0.610 nan 8.230 nan 0.000 0.431 12 E N -0.642 119.567 120.200 0.014 0.000 2.086 12 E HA -0.273 4.077 4.350 0.000 0.000 0.200 12 E C 2.237 178.846 176.600 0.015 0.000 1.012 12 E CA 2.068 58.476 56.400 0.014 0.000 0.812 12 E CB -0.261 29.445 29.700 0.011 0.000 0.743 12 E HN 0.588 nan 8.360 nan 0.000 0.453 13 L N 0.129 121.360 121.223 0.013 0.000 1.994 13 L HA -0.208 4.132 4.340 0.000 0.000 0.208 13 L C 2.683 179.564 176.870 0.018 0.000 1.071 13 L CA 1.017 55.865 54.840 0.014 0.000 0.745 13 L CB -0.709 41.357 42.059 0.011 0.000 0.892 13 L HN 0.238 nan 8.230 nan 0.000 0.431 14 A N 0.341 123.173 122.820 0.021 0.000 1.863 14 A HA -0.265 4.055 4.320 0.000 0.000 0.218 14 A C 2.298 179.902 177.584 0.034 0.000 1.233 14 A CA 2.689 54.742 52.037 0.027 0.000 0.655 14 A CB -1.259 17.756 19.000 0.026 0.000 0.839 14 A HN 0.184 nan 8.150 nan 0.000 0.454 15 V N -0.084 119.848 119.914 0.031 0.000 2.233 15 V HA -0.381 3.739 4.120 0.000 0.000 0.252 15 V C 3.055 179.170 176.094 0.035 0.000 1.063 15 V CA 2.793 65.113 62.300 0.034 0.000 1.032 15 V CB -1.683 30.156 31.823 0.026 0.000 0.645 15 V HN 0.763 nan 8.190 nan 0.000 0.446 16 A N -1.021 121.813 122.820 0.025 0.000 1.940 16 A HA -0.375 3.945 4.320 0.000 0.000 0.221 16 A C 2.178 179.773 177.584 0.018 0.000 1.190 16 A CA 2.625 54.673 52.037 0.019 0.000 0.647 16 A CB -0.587 18.421 19.000 0.013 0.000 0.821 16 A HN 0.725 nan 8.150 nan 0.000 0.457 17 Q N -0.912 118.901 119.800 0.021 0.000 2.096 17 Q HA -0.002 4.338 4.340 0.000 0.000 0.197 17 Q C 2.134 178.152 176.000 0.031 0.000 0.964 17 Q CA 1.246 57.058 55.803 0.015 0.000 0.838 17 Q CB -0.253 28.495 28.738 0.017 0.000 0.906 17 Q HN 0.771 nan 8.270 nan 0.000 0.444 18 I N 0.781 121.396 120.570 0.075 0.000 2.208 18 I HA -0.287 3.883 4.170 0.000 0.000 0.245 18 I C 2.295 178.496 176.117 0.140 0.000 1.097 18 I CA 1.169 62.564 61.300 0.158 0.000 1.363 18 I CB -0.252 37.829 38.000 0.134 0.000 1.051 18 I HN 0.211 nan 8.210 nan 0.000 0.413 19 E N 1.816 122.061 120.200 0.075 0.000 2.038 19 E HA -0.259 4.091 4.350 0.000 0.000 0.195 19 E C 2.131 178.746 176.600 0.025 0.000 1.000 19 E CA 1.901 58.334 56.400 0.054 0.000 0.803 19 E CB -0.118 29.601 29.700 0.032 0.000 0.750 19 E HN 0.513 nan 8.360 nan 0.000 0.448 20 K N -0.700 119.697 120.400 -0.005 0.000 2.148 20 K HA 0.028 4.348 4.320 0.000 0.000 0.204 20 K C 2.149 178.688 176.600 -0.103 0.000 1.050 20 K CA 1.490 57.754 56.287 -0.039 0.000 0.942 20 K CB -0.011 32.468 32.500 -0.035 0.000 0.724 20 K HN -0.070 nan 8.250 nan 0.000 0.446 21 S N 0.382 115.977 115.700 -0.176 0.000 2.377 21 S HA -0.012 4.458 4.470 0.000 0.000 0.223 21 S C 0.896 175.104 174.600 -0.653 0.000 1.030 21 S CA 0.651 58.584 58.200 -0.445 0.000 0.970 21 S CB -0.167 62.667 63.200 -0.610 0.000 0.830 21 S HN 0.384 nan 8.310 nan 0.000 0.473 22 Y N 1.061 121.362 120.300 0.000 0.000 2.481 22 Y HA 0.465 5.015 4.550 -0.000 0.000 0.247 22 Y C 1.170 177.070 175.900 -0.001 0.000 1.151 22 Y CA -0.119 57.981 58.100 -0.001 0.000 1.238 22 Y CB 0.231 38.691 38.460 -0.001 0.000 1.179 22 Y HN 0.290 nan 8.280 nan 0.000 0.524 23 G N 1.155 109.998 108.800 0.072 0.000 2.692 23 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 23 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 23 G C -0.787 174.147 174.900 0.056 0.000 1.243 23 G CA -1.223 43.908 45.100 0.052 0.000 0.782 23 G HN 0.125 nan 8.290 nan 0.000 0.625 24 K N 0.443 120.863 120.400 0.034 0.000 2.489 24 K HA 0.389 4.709 4.320 0.000 0.000 0.278 24 K C 1.470 178.086 176.600 0.027 0.000 1.000 24 K CA 1.313 57.617 56.287 0.028 0.000 1.012 24 K CB 0.492 33.003 32.500 0.018 0.000 0.903 24 K HN 2.287 nan 8.250 nan 0.000 0.485 25 G N 1.465 110.278 108.800 0.022 0.000 2.157 25 G HA2 -0.272 3.688 3.960 0.000 0.000 0.239 25 G HA3 -0.272 3.688 3.960 0.000 0.000 0.239 25 G C 0.886 175.794 174.900 0.013 0.000 0.982 25 G CA 0.334 45.441 45.100 0.011 0.000 0.650 25 G HN 0.545 nan 8.290 nan 0.000 0.527 26 S N -1.170 114.552 115.700 0.036 0.000 2.453 26 S HA 0.335 4.805 4.470 0.000 0.000 0.231 26 S C 0.802 175.414 174.600 0.021 0.000 1.005 26 S CA 1.318 59.542 58.200 0.040 0.000 0.949 26 S CB 0.292 63.553 63.200 0.102 0.000 0.774 26 S HN 0.994 nan 8.310 nan 0.000 0.510 27 V N 0.995 120.923 119.914 0.024 0.000 2.969 27 V HA 0.580 4.700 4.120 0.000 0.000 0.304 27 V C -0.686 175.419 176.094 0.018 0.000 1.192 27 V CA -0.757 61.555 62.300 0.020 0.000 0.962 27 V CB 1.985 33.825 31.823 0.028 0.000 1.045 27 V HN 0.188 nan 8.190 nan 0.000 0.428 28 M N 2.424 122.035 119.600 0.018 0.000 3.008 28 M HA 0.627 5.107 4.480 0.000 0.000 0.271 28 M C -1.337 174.978 176.300 0.026 0.000 1.265 28 M CA -0.765 54.546 55.300 0.017 0.000 0.817 28 M CB 3.017 35.621 32.600 0.006 0.000 1.638 28 M HN 0.491 nan 8.290 nan 0.000 0.479 29 R N 0.921 121.437 120.500 0.026 0.000 2.439 29 R HA 0.500 4.840 4.340 0.000 0.000 0.310 29 R C 0.479 176.802 176.300 0.038 0.000 0.955 29 R CA -0.509 55.611 56.100 0.033 0.000 0.853 29 R CB 1.382 31.697 30.300 0.026 0.000 1.171 29 R HN 0.666 nan 8.270 nan 0.000 0.449 30 L N 1.331 122.589 121.223 0.057 0.000 2.211 30 L HA -0.228 4.112 4.340 0.000 0.000 0.216 30 L C 1.933 178.831 176.870 0.047 0.000 1.092 30 L CA 1.860 56.741 54.840 0.069 0.000 0.767 30 L CB -0.363 41.758 42.059 0.103 0.000 0.894 30 L HN 0.878 nan 8.230 nan 0.000 0.437 31 G N -1.659 107.163 108.800 0.037 0.000 2.985 31 G HA2 -0.043 3.917 3.960 0.000 0.000 0.209 31 G HA3 -0.043 3.917 3.960 0.000 0.000 0.209 31 G C 0.195 175.108 174.900 0.022 0.000 1.165 31 G CA -0.273 44.844 45.100 0.028 0.000 0.776 31 G HN 0.187 nan 8.290 nan 0.000 0.541 32 D N 0.662 121.075 120.400 0.020 0.000 2.423 32 D HA 0.212 4.852 4.640 0.000 0.000 0.238 32 D C 0.308 176.615 176.300 0.012 0.000 1.142 32 D CA 0.107 54.117 54.000 0.015 0.000 0.884 32 D CB 1.035 41.843 40.800 0.014 0.000 1.199 32 D HN 0.068 nan 8.370 nan 0.000 0.438 33 E N 0.237 120.444 120.200 0.011 0.000 2.290 33 E HA 0.401 4.751 4.350 0.000 0.000 0.277 33 E C -0.730 175.875 176.600 0.007 0.000 1.035 33 E CA -0.548 55.857 56.400 0.009 0.000 0.873 33 E CB 0.660 30.366 29.700 0.009 0.000 1.029 33 E HN 0.394 nan 8.360 nan 0.000 0.419 34 A N 4.952 127.775 122.820 0.005 0.000 2.483 34 A HA 0.217 4.537 4.320 0.000 0.000 0.238 34 A C 0.152 177.738 177.584 0.003 0.000 1.070 34 A CA -0.154 51.884 52.037 0.002 0.000 0.770 34 A CB 0.133 19.132 19.000 -0.000 0.000 1.008 34 A HN 0.792 nan 8.150 nan 0.000 0.497 35 R N 0.810 121.311 120.500 0.002 0.000 2.641 35 R HA 0.378 4.718 4.340 0.000 0.000 0.269 35 R C -0.607 175.694 176.300 0.002 0.000 1.074 35 R CA -0.309 55.792 56.100 0.003 0.000 1.133 35 R CB 0.357 30.659 30.300 0.003 0.000 1.029 35 R HN 0.490 nan 8.270 nan 0.000 0.488 36 Q N 2.835 122.637 119.800 0.003 0.000 2.456 36 Q HA 0.329 4.669 4.340 0.000 0.000 0.252 36 Q C -2.203 173.798 176.000 0.002 0.000 1.042 36 Q CA -2.216 53.588 55.803 0.002 0.000 0.766 36 Q CB 1.179 29.919 28.738 0.002 0.000 1.196 36 Q HN 0.625 nan 8.270 nan 0.000 0.504 37 P HA 0.130 nan 4.420 nan 0.000 0.273 37 P C 0.369 177.670 177.300 0.001 0.000 1.250 37 P CA -0.185 62.917 63.100 0.002 0.000 0.793 37 P CB 1.225 32.927 31.700 0.003 0.000 1.011 38 I N -0.317 120.254 120.570 0.002 0.000 2.188 38 I HA -0.102 4.068 4.170 0.000 0.000 0.237 38 I C 1.342 177.459 176.117 -0.001 0.000 1.073 38 I CA 0.966 62.267 61.300 0.001 0.000 1.359 38 I CB -0.833 37.168 38.000 0.001 0.000 1.083 38 I HN 0.348 nan 8.210 nan 0.000 0.412 39 S N 0.682 116.382 115.700 -0.000 0.000 2.525 39 S HA 0.724 5.194 4.470 0.000 0.000 0.290 39 S C -0.517 174.082 174.600 -0.001 0.000 1.152 39 S CA -0.583 57.616 58.200 -0.001 0.000 1.072 39 S CB 2.390 65.590 63.200 -0.000 0.000 1.027 39 S HN 0.049 nan 8.310 nan 0.000 0.500 40 V N 2.659 122.571 119.914 -0.003 0.000 2.882 40 V HA 0.298 4.418 4.120 0.000 0.000 0.295 40 V C -1.259 174.831 176.094 -0.008 0.000 1.273 40 V CA -0.657 61.641 62.300 -0.004 0.000 0.949 40 V CB 1.938 33.757 31.823 -0.005 0.000 1.071 40 V HN 0.994 nan 8.190 nan 0.000 0.432 41 I N 7.263 127.829 120.570 -0.006 0.000 2.308 41 I HA 0.282 4.452 4.170 0.000 0.000 0.293 41 I C -2.208 173.899 176.117 -0.016 0.000 1.078 41 I CA -1.613 59.681 61.300 -0.009 0.000 1.292 41 I CB 1.199 39.197 38.000 -0.004 0.000 1.423 41 I HN 0.392 nan 8.210 nan 0.000 0.493 42 P HA -0.032 nan 4.420 nan 0.000 0.266 42 P C 0.928 178.196 177.300 -0.054 0.000 1.193 42 P CA 0.159 63.233 63.100 -0.043 0.000 0.770 42 P CB 0.561 32.231 31.700 -0.049 0.000 0.836 43 T N -1.275 113.230 114.554 -0.082 0.000 3.081 43 T HA 0.216 4.566 4.350 0.000 0.000 0.255 43 T C 1.273 175.834 174.700 -0.232 0.000 1.113 43 T CA 0.536 62.569 62.100 -0.111 0.000 1.082 43 T CB -0.704 68.100 68.868 -0.108 0.000 0.939 43 T HN 0.657 nan 8.240 nan 0.000 0.506 44 G N 0.266 108.917 108.800 -0.249 0.000 2.130 44 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 44 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 44 G C 0.057 174.691 174.900 -0.444 0.000 0.999 44 G CA 0.078 44.954 45.100 -0.373 0.000 0.686 44 G HN 1.103 nan 8.290 nan 0.000 0.515 45 S N -0.572 114.916 115.700 -0.353 0.000 2.609 45 S HA 0.445 4.915 4.470 0.000 0.000 0.250 45 S C 1.034 175.539 174.600 -0.159 0.000 1.112 45 S CA 0.224 58.226 58.200 -0.330 0.000 1.102 45 S CB 0.531 63.380 63.200 -0.586 0.000 1.124 45 S HN 1.136 nan 8.310 nan 0.000 0.460 46 I N 5.499 126.002 120.570 -0.111 0.000 2.300 46 I HA -0.149 4.021 4.170 0.000 0.000 0.252 46 I C 2.173 178.275 176.117 -0.024 0.000 1.119 46 I CA 2.510 63.774 61.300 -0.061 0.000 1.384 46 I CB -0.424 37.546 38.000 -0.050 0.000 1.062 46 I HN 0.787 nan 8.210 nan 0.000 0.426 47 A N -0.072 122.749 122.820 0.002 0.000 1.855 47 A HA -0.188 4.132 4.320 0.000 0.000 0.215 47 A C 2.230 179.849 177.584 0.059 0.000 1.191 47 A CA 1.878 53.943 52.037 0.047 0.000 0.613 47 A CB -1.199 17.860 19.000 0.098 0.000 0.829 47 A HN 0.483 nan 8.150 nan 0.000 0.442 48 L N 0.101 121.374 121.223 0.085 0.000 2.131 48 L HA -0.148 4.192 4.340 0.000 0.000 0.210 48 L C 1.539 178.423 176.870 0.024 0.000 1.092 48 L CA 2.268 57.160 54.840 0.088 0.000 0.759 48 L CB -0.653 41.480 42.059 0.124 0.000 0.903 48 L HN 0.357 nan 8.230 nan 0.000 0.435 49 D N -0.625 119.768 120.400 -0.011 0.000 2.144 49 D HA -0.138 4.502 4.640 0.000 0.000 0.199 49 D C 2.228 178.525 176.300 -0.005 0.000 0.984 49 D CA 1.922 55.911 54.000 -0.018 0.000 0.834 49 D CB -0.003 40.774 40.800 -0.037 0.000 0.955 49 D HN 0.479 nan 8.370 nan 0.000 0.465 50 V N -0.855 119.060 119.914 0.002 0.000 2.649 50 V HA 0.131 4.251 4.120 0.000 0.000 0.248 50 V C 2.326 178.427 176.094 0.011 0.000 1.054 50 V CA 1.248 63.552 62.300 0.006 0.000 1.073 50 V CB -0.681 31.148 31.823 0.009 0.000 0.699 50 V HN 0.058 nan 8.190 nan 0.000 0.463 51 A N 0.563 123.395 122.820 0.019 0.000 2.019 51 A HA 0.041 4.361 4.320 0.000 0.000 0.219 51 A C 2.180 179.769 177.584 0.008 0.000 1.164 51 A CA 1.946 53.995 52.037 0.020 0.000 0.644 51 A CB -0.646 18.373 19.000 0.033 0.000 0.805 51 A HN 0.593 nan 8.150 nan 0.000 0.449 52 L N -1.854 119.372 121.223 0.006 0.000 2.418 52 L HA 0.126 4.466 4.340 0.000 0.000 0.218 52 L C 2.108 178.973 176.870 -0.008 0.000 1.125 52 L CA 0.645 55.483 54.840 -0.004 0.000 0.835 52 L CB -0.183 41.876 42.059 -0.001 0.000 0.953 52 L HN 0.585 nan 8.230 nan 0.000 0.454 53 G N 1.302 110.100 108.800 -0.003 0.000 2.396 53 G HA2 -0.372 3.588 3.960 0.000 0.000 0.242 53 G HA3 -0.372 3.588 3.960 0.000 0.000 0.242 53 G C 0.919 175.817 174.900 -0.003 0.000 1.069 53 G CA 0.635 45.733 45.100 -0.003 0.000 0.633 53 G HN 0.495 nan 8.290 nan 0.000 0.517 54 I N -1.791 118.776 120.570 -0.005 0.000 3.904 54 I HA 0.582 4.752 4.170 0.000 0.000 0.333 54 I C 1.690 177.803 176.117 -0.006 0.000 1.361 54 I CA 0.657 61.955 61.300 -0.004 0.000 1.116 54 I CB 0.046 38.044 38.000 -0.003 0.000 1.028 54 I HN 1.285 nan 8.210 nan 0.000 0.398 55 G N 0.878 109.674 108.800 -0.007 0.000 2.234 55 G HA2 -0.158 3.802 3.960 0.000 0.000 0.260 55 G HA3 -0.158 3.802 3.960 0.000 0.000 0.260 55 G C 0.408 175.297 174.900 -0.018 0.000 0.987 55 G CA -0.089 45.004 45.100 -0.012 0.000 0.625 55 G HN 1.123 nan 8.290 nan 0.000 0.532 56 G N -1.448 107.344 108.800 -0.014 0.000 2.435 56 G HA2 0.566 4.526 3.960 0.000 0.000 0.296 56 G HA3 0.566 4.526 3.960 0.000 0.000 0.296 56 G C -1.023 173.873 174.900 -0.007 0.000 1.240 56 G CA -0.487 44.603 45.100 -0.016 0.000 0.872 56 G HN 0.762 nan 8.290 nan 0.000 0.480 57 L N 2.556 123.776 121.223 -0.004 0.000 2.350 57 L HA 0.411 4.751 4.340 0.000 0.000 0.275 57 L C -1.688 175.185 176.870 0.005 0.000 1.099 57 L CA -1.626 53.216 54.840 0.004 0.000 0.808 57 L CB 1.727 43.791 42.059 0.008 0.000 1.149 57 L HN 0.327 nan 8.230 nan 0.000 0.442 58 P HA 0.195 nan 4.420 nan 0.000 0.274 58 P C -1.106 176.202 177.300 0.014 0.000 1.237 58 P CA -0.460 62.647 63.100 0.011 0.000 0.793 58 P CB 0.939 32.648 31.700 0.014 0.000 0.977 59 R N 0.051 120.559 120.500 0.013 0.000 2.540 59 R HA 0.520 4.860 4.340 0.000 0.000 0.287 59 R C 0.916 177.228 176.300 0.020 0.000 0.980 59 R CA 0.058 56.166 56.100 0.014 0.000 0.966 59 R CB 0.739 31.044 30.300 0.009 0.000 1.106 59 R HN 0.827 nan 8.270 nan 0.000 0.480 60 G N 1.791 110.604 108.800 0.022 0.000 2.160 60 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 60 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 60 G C -0.252 174.675 174.900 0.044 0.000 1.008 60 G CA 0.005 45.123 45.100 0.030 0.000 0.724 60 G HN 0.419 nan 8.290 nan 0.000 0.514 61 R N -0.781 119.747 120.500 0.048 0.000 2.854 61 R HA 0.733 5.073 4.340 0.000 0.000 0.271 61 R C -0.467 175.885 176.300 0.086 0.000 0.994 61 R CA -0.911 55.230 56.100 0.068 0.000 0.945 61 R CB 1.496 31.830 30.300 0.057 0.000 1.194 61 R HN 0.520 nan 8.270 nan 0.000 0.476 62 V N 3.535 123.525 119.914 0.127 0.000 2.432 62 V HA 0.361 4.481 4.120 0.000 0.000 0.275 62 V C -0.258 175.935 176.094 0.164 0.000 1.043 62 V CA -0.555 61.854 62.300 0.182 0.000 0.925 62 V CB 0.587 32.567 31.823 0.261 0.000 0.985 62 V HN 0.469 nan 8.190 nan 0.000 0.466 63 I N 5.866 126.531 120.570 0.158 0.000 2.525 63 I HA 0.561 4.731 4.170 0.000 0.000 0.301 63 I C -0.072 176.158 176.117 0.188 0.000 0.992 63 I CA -0.392 60.987 61.300 0.130 0.000 1.162 63 I CB 1.742 39.790 38.000 0.079 0.000 1.332 63 I HN 0.764 nan 8.210 nan 0.000 0.458 64 E N 6.203 126.503 120.200 0.167 0.000 2.216 64 E HA 0.515 4.865 4.350 0.000 0.000 0.260 64 E C -1.582 175.122 176.600 0.173 0.000 0.880 64 E CA -0.503 56.020 56.400 0.205 0.000 0.765 64 E CB 1.580 31.401 29.700 0.202 0.000 1.174 64 E HN 0.524 nan 8.360 nan 0.000 0.417 65 I N 6.251 126.915 120.570 0.157 0.000 2.359 65 I HA 0.282 4.452 4.170 0.000 0.000 0.284 65 I C -0.752 175.447 176.117 0.136 0.000 1.018 65 I CA -0.959 60.394 61.300 0.087 0.000 1.173 65 I CB 0.218 38.259 38.000 0.069 0.000 1.326 65 I HN 0.494 nan 8.210 nan 0.000 0.462 66 Y N 4.701 125.034 120.300 0.056 0.000 2.549 66 Y HA 0.999 5.549 4.550 0.000 0.000 0.339 66 Y C 0.037 175.960 175.900 0.038 0.000 1.053 66 Y CA -1.105 57.023 58.100 0.046 0.000 1.105 66 Y CB 1.884 40.365 38.460 0.035 0.000 1.258 66 Y HN 0.629 nan 8.280 nan 0.000 0.478 67 G N 0.941 109.900 108.800 0.265 0.000 2.337 67 G HA2 0.345 4.305 3.960 0.000 0.000 0.298 67 G HA3 0.345 4.305 3.960 0.000 0.000 0.298 67 G C -3.505 171.470 174.900 0.125 0.000 1.335 67 G CA -1.046 44.138 45.100 0.139 0.000 0.875 67 G HN 0.585 nan 8.290 nan 0.000 0.579 68 P HA 0.361 nan 4.420 nan 0.000 0.289 68 P C -0.226 177.106 177.300 0.054 0.000 1.299 68 P CA -0.198 62.941 63.100 0.065 0.000 0.766 68 P CB 0.795 32.525 31.700 0.050 0.000 1.226 69 E N 0.371 120.599 120.200 0.046 0.000 2.442 69 E HA 0.084 4.434 4.350 0.000 0.000 0.262 69 E C -0.071 176.553 176.600 0.040 0.000 1.004 69 E CA 0.743 57.169 56.400 0.043 0.000 0.928 69 E CB -0.459 29.263 29.700 0.037 0.000 0.937 69 E HN 0.499 nan 8.360 nan 0.000 0.446 70 S N 1.998 117.723 115.700 0.043 0.000 3.356 70 S HA -0.232 4.238 4.470 0.000 0.000 0.376 70 S C 0.551 175.169 174.600 0.030 0.000 0.924 70 S CA 0.826 59.050 58.200 0.040 0.000 1.316 70 S CB -1.885 61.339 63.200 0.041 0.000 0.922 70 S HN 0.417 nan 8.310 nan 0.000 0.553 71 S N 0.408 116.127 115.700 0.032 0.000 2.599 71 S HA 0.595 5.065 4.470 0.000 0.000 0.236 71 S C 1.700 176.314 174.600 0.023 0.000 1.077 71 S CA 0.195 58.403 58.200 0.012 0.000 0.906 71 S CB 0.850 64.053 63.200 0.005 0.000 0.804 71 S HN 1.969 nan 8.310 nan 0.000 0.497 72 G N 1.215 110.053 108.800 0.064 0.000 2.559 72 G HA2 -0.113 3.847 3.960 0.000 0.000 0.202 72 G HA3 -0.113 3.847 3.960 0.000 0.000 0.202 72 G C 0.688 175.674 174.900 0.143 0.000 0.992 72 G CA 0.072 45.245 45.100 0.122 0.000 0.764 72 G HN 0.280 nan 8.290 nan 0.000 0.525 73 K N 0.390 120.852 120.400 0.104 0.000 1.988 73 K HA -0.139 4.181 4.320 0.000 0.000 0.221 73 K C 2.463 179.141 176.600 0.129 0.000 1.053 73 K CA 2.241 58.590 56.287 0.104 0.000 0.959 73 K CB -0.612 31.940 32.500 0.087 0.000 0.728 73 K HN 0.235 nan 8.250 nan 0.000 0.447 74 T N 0.937 115.576 114.554 0.141 0.000 2.778 74 T HA -0.159 4.191 4.350 0.000 0.000 0.269 74 T C 1.945 176.744 174.700 0.165 0.000 1.050 74 T CA 1.870 64.073 62.100 0.172 0.000 1.137 74 T CB -0.437 68.546 68.868 0.193 0.000 0.860 74 T HN 0.332 nan 8.240 nan 0.000 0.468 75 T N 1.779 116.443 114.554 0.183 0.000 2.643 75 T HA -0.085 4.265 4.350 0.000 0.000 0.264 75 T C 2.217 177.010 174.700 0.156 0.000 1.045 75 T CA 1.151 63.356 62.100 0.176 0.000 1.155 75 T CB -0.636 68.387 68.868 0.260 0.000 0.863 75 T HN 0.155 nan 8.240 nan 0.000 0.420 76 V N 1.845 121.873 119.914 0.190 0.000 2.317 76 V HA -0.263 3.857 4.120 0.000 0.000 0.251 76 V C 2.832 178.999 176.094 0.122 0.000 1.065 76 V CA 1.960 64.356 62.300 0.160 0.000 1.049 76 V CB -1.224 30.693 31.823 0.157 0.000 0.651 76 V HN 0.565 nan 8.190 nan 0.000 0.450 77 A N -0.555 122.331 122.820 0.110 0.000 1.873 77 A HA -0.110 4.210 4.320 0.000 0.000 0.215 77 A C 2.185 179.817 177.584 0.079 0.000 1.186 77 A CA 1.635 53.729 52.037 0.094 0.000 0.616 77 A CB -0.509 18.558 19.000 0.112 0.000 0.823 77 A HN 0.504 nan 8.150 nan 0.000 0.442 78 L N -1.244 120.006 121.223 0.046 0.000 2.191 78 L HA -0.186 4.154 4.340 0.000 0.000 0.212 78 L C 2.632 179.422 176.870 -0.133 0.000 1.103 78 L CA 1.042 55.844 54.840 -0.063 0.000 0.769 78 L CB -0.610 41.344 42.059 -0.175 0.000 0.908 78 L HN 0.474 nan 8.230 nan 0.000 0.438 79 H N -0.326 118.706 119.070 -0.063 0.000 2.333 79 H HA -0.004 4.552 4.556 0.000 0.000 0.302 79 H C 2.276 177.565 175.328 -0.065 0.000 1.075 79 H CA 1.375 57.369 56.048 -0.089 0.000 1.348 79 H CB 0.007 29.700 29.762 -0.116 0.000 1.393 79 H HN 0.304 nan 8.280 nan 0.000 0.509 80 A N 0.673 123.546 122.820 0.088 0.000 2.024 80 A HA -0.118 4.202 4.320 0.000 0.000 0.220 80 A C 2.729 180.327 177.584 0.023 0.000 1.164 80 A CA 1.543 53.603 52.037 0.039 0.000 0.643 80 A CB -0.666 18.353 19.000 0.032 0.000 0.806 80 A HN 0.214 nan 8.150 nan 0.000 0.451 81 V N -0.572 119.353 119.914 0.018 0.000 2.302 81 V HA -0.129 3.991 4.120 0.000 0.000 0.243 81 V C 2.988 179.073 176.094 -0.015 0.000 1.036 81 V CA 1.594 63.897 62.300 0.006 0.000 1.020 81 V CB -1.278 30.553 31.823 0.013 0.000 0.657 81 V HN 0.560 nan 8.190 nan 0.000 0.453 82 A N 0.527 123.325 122.820 -0.036 0.000 2.024 82 A HA -0.229 4.091 4.320 0.000 0.000 0.220 82 A C 1.990 179.564 177.584 -0.016 0.000 1.164 82 A CA 2.081 54.092 52.037 -0.043 0.000 0.643 82 A CB -0.592 18.365 19.000 -0.072 0.000 0.806 82 A HN 0.605 nan 8.150 nan 0.000 0.451 83 N N -0.152 118.548 118.700 -0.000 0.000 2.368 83 N HA 0.069 4.809 4.740 0.000 0.000 0.176 83 N C 1.823 177.327 175.510 -0.009 0.000 1.021 83 N CA 1.221 54.268 53.050 -0.005 0.000 0.888 83 N CB -0.456 38.028 38.487 -0.005 0.000 0.995 83 N HN 0.427 nan 8.380 nan 0.000 0.437 84 A N 1.136 123.952 122.820 -0.007 0.000 1.930 84 A HA -0.123 4.197 4.320 0.000 0.000 0.217 84 A C 2.105 179.683 177.584 -0.009 0.000 1.175 84 A CA 1.124 53.157 52.037 -0.007 0.000 0.627 84 A CB -0.367 18.631 19.000 -0.003 0.000 0.815 84 A HN 0.291 nan 8.150 nan 0.000 0.443 85 Q N -0.713 119.079 119.800 -0.013 0.000 2.083 85 Q HA -0.010 4.330 4.340 0.000 0.000 0.198 85 Q C 2.436 178.425 176.000 -0.017 0.000 0.969 85 Q CA 1.045 56.839 55.803 -0.016 0.000 0.838 85 Q CB -0.376 28.348 28.738 -0.022 0.000 0.900 85 Q HN 0.655 nan 8.270 nan 0.000 0.436 86 A N 1.423 124.232 122.820 -0.019 0.000 1.948 86 A HA -0.167 4.153 4.320 0.000 0.000 0.220 86 A C 2.085 179.659 177.584 -0.016 0.000 1.177 86 A CA 1.702 53.728 52.037 -0.019 0.000 0.636 86 A CB -0.617 18.372 19.000 -0.019 0.000 0.815 86 A HN 0.372 nan 8.150 nan 0.000 0.449 87 A N -1.443 121.369 122.820 -0.014 0.000 2.291 87 A HA 0.435 4.755 4.320 0.000 0.000 0.220 87 A C 1.579 179.156 177.584 -0.010 0.000 1.262 87 A CA 0.978 53.008 52.037 -0.012 0.000 0.867 87 A CB -1.328 17.666 19.000 -0.010 0.000 0.888 87 A HN 1.968 nan 8.150 nan 0.000 0.487 88 G N -1.399 107.394 108.800 -0.011 0.000 2.221 88 G HA2 -0.021 3.939 3.960 0.000 0.000 0.265 88 G HA3 -0.021 3.939 3.960 0.000 0.000 0.265 88 G C 0.535 175.430 174.900 -0.009 0.000 1.041 88 G CA 0.318 45.412 45.100 -0.010 0.000 0.807 88 G HN 1.390 nan 8.290 nan 0.000 0.502 89 G N -1.639 107.156 108.800 -0.009 0.000 2.410 89 G HA2 0.735 4.695 3.960 0.000 0.000 0.330 89 G HA3 0.735 4.695 3.960 0.000 0.000 0.330 89 G C -0.075 174.822 174.900 -0.006 0.000 1.142 89 G CA 0.020 45.116 45.100 -0.007 0.000 0.902 89 G HN 1.423 nan 8.290 nan 0.000 0.491 90 V N 0.724 120.635 119.914 -0.004 0.000 2.472 90 V HA 0.840 4.960 4.120 0.000 0.000 0.290 90 V C 0.225 176.319 176.094 0.000 0.000 1.037 90 V CA -0.101 62.198 62.300 -0.003 0.000 0.908 90 V CB 0.901 32.723 31.823 -0.002 0.000 0.985 90 V HN 1.243 nan 8.190 nan 0.000 0.454 91 A N 5.250 128.073 122.820 0.006 0.000 2.386 91 A HA 1.053 5.373 4.320 0.000 0.000 0.308 91 A C -0.223 177.380 177.584 0.030 0.000 1.128 91 A CA -0.301 51.746 52.037 0.015 0.000 0.789 91 A CB 1.892 20.905 19.000 0.023 0.000 1.325 91 A HN 2.168 nan 8.150 nan 0.000 0.437 92 A N -0.226 122.618 122.820 0.040 0.000 2.498 92 A HA 0.776 5.096 4.320 0.000 0.000 0.298 92 A C -1.665 175.986 177.584 0.112 0.000 1.075 92 A CA -0.344 51.729 52.037 0.060 0.000 0.714 92 A CB 1.081 20.089 19.000 0.015 0.000 1.299 92 A HN 1.332 nan 8.150 nan 0.000 0.407 93 F N 2.749 122.678 119.950 -0.034 0.000 2.496 93 F HA 0.509 5.036 4.527 -0.000 0.000 0.341 93 F C -0.733 175.054 175.800 -0.021 0.000 1.134 93 F CA -0.845 57.136 58.000 -0.032 0.000 0.968 93 F CB 1.298 40.287 39.000 -0.018 0.000 1.205 93 F HN 0.369 nan 8.300 nan 0.000 0.436 94 I N 4.474 124.869 120.570 -0.291 0.000 2.269 94 I HA 0.108 4.278 4.170 0.000 0.000 0.293 94 I C -0.133 175.876 176.117 -0.180 0.000 1.106 94 I CA -0.270 60.935 61.300 -0.158 0.000 1.248 94 I CB 0.108 38.011 38.000 -0.161 0.000 1.444 94 I HN 0.473 nan 8.210 nan 0.000 0.497 95 D N 5.617 126.050 120.400 0.055 0.000 2.316 95 D HA 0.468 5.108 4.640 0.000 0.000 0.245 95 D C 0.507 176.877 176.300 0.116 0.000 1.171 95 D CA -0.068 54.033 54.000 0.168 0.000 0.856 95 D CB 1.278 42.302 40.800 0.373 0.000 1.090 95 D HN 0.617 nan 8.370 nan 0.000 0.476 96 A N 4.025 126.845 122.820 -0.000 0.000 2.603 96 A HA 0.175 4.495 4.320 0.000 0.000 0.277 96 A C 0.973 178.383 177.584 -0.289 0.000 1.158 96 A CA -0.311 51.663 52.037 -0.106 0.000 0.962 96 A CB 0.337 19.304 19.000 -0.054 0.000 1.189 96 A HN 0.536 nan 8.150 nan 0.000 0.552 97 E N -0.637 119.416 120.200 -0.245 0.000 2.441 97 E HA 0.104 4.454 4.350 0.000 0.000 0.212 97 E C -0.588 175.911 176.600 -0.169 0.000 0.840 97 E CA 0.255 56.526 56.400 -0.215 0.000 1.143 97 E CB -0.091 29.597 29.700 -0.021 0.000 1.153 97 E HN 0.780 nan 8.360 nan 0.000 0.539 98 H N -0.207 118.919 119.070 0.093 0.000 2.826 98 H HA -0.162 4.394 4.556 -0.000 0.000 0.306 98 H C 0.448 175.815 175.328 0.065 0.000 1.235 98 H CA 0.116 56.209 56.048 0.076 0.000 1.150 98 H CB -1.385 28.408 29.762 0.051 0.000 1.409 98 H HN 0.255 nan 8.280 nan 0.000 0.420 99 A N 0.442 123.366 122.820 0.173 0.000 2.551 99 A HA 0.278 4.598 4.320 0.000 0.000 0.252 99 A C 0.528 178.165 177.584 0.088 0.000 1.199 99 A CA -0.362 51.742 52.037 0.113 0.000 0.972 99 A CB 0.630 19.686 19.000 0.093 0.000 1.153 99 A HN 0.215 nan 8.150 nan 0.000 0.559 100 L N 1.322 122.593 121.223 0.080 0.000 2.418 100 L HA 0.404 4.744 4.340 0.000 0.000 0.274 100 L C -0.595 176.259 176.870 -0.026 0.000 1.135 100 L CA 0.132 54.958 54.840 -0.023 0.000 0.870 100 L CB 0.378 42.303 42.059 -0.224 0.000 1.154 100 L HN 0.196 nan 8.230 nan 0.000 0.462 101 D N 7.475 127.879 120.400 0.005 0.000 2.473 101 D HA 0.331 4.971 4.640 0.000 0.000 0.226 101 D C -1.673 174.641 176.300 0.023 0.000 1.089 101 D CA -2.222 51.792 54.000 0.023 0.000 0.883 101 D CB 1.260 42.087 40.800 0.045 0.000 1.029 101 D HN 0.406 nan 8.370 nan 0.000 0.517 102 P HA -0.182 nan 4.420 nan 0.000 0.216 102 P C 0.639 177.926 177.300 -0.021 0.000 1.150 102 P CA 0.951 64.017 63.100 -0.056 0.000 0.843 102 P CB 0.505 32.166 31.700 -0.065 0.000 0.787 103 D N -1.021 119.387 120.400 0.014 0.000 2.149 103 D HA -0.218 4.422 4.640 0.000 0.000 0.194 103 D C 1.997 178.338 176.300 0.069 0.000 1.001 103 D CA 1.212 55.230 54.000 0.030 0.000 0.849 103 D CB -1.172 39.651 40.800 0.038 0.000 0.939 103 D HN 0.257 nan 8.370 nan 0.000 0.449 104 Y N 1.417 121.687 120.300 -0.049 0.000 2.153 104 Y HA -0.046 4.504 4.550 0.000 0.000 0.289 104 Y C 2.298 178.148 175.900 -0.083 0.000 1.127 104 Y CA 1.444 59.514 58.100 -0.050 0.000 1.131 104 Y CB -0.737 37.699 38.460 -0.039 0.000 0.995 104 Y HN -0.051 nan 8.280 nan 0.000 0.505 105 A N 0.828 123.549 122.820 -0.167 0.000 1.892 105 A HA -0.295 4.025 4.320 0.000 0.000 0.218 105 A C 2.369 179.798 177.584 -0.258 0.000 1.188 105 A CA 3.305 55.159 52.037 -0.305 0.000 0.631 105 A CB -1.472 17.402 19.000 -0.211 0.000 0.822 105 A HN 0.523 nan 8.150 nan 0.000 0.447 106 K N 0.134 120.442 120.400 -0.153 0.000 2.057 106 K HA -0.138 4.182 4.320 0.000 0.000 0.207 106 K C 1.988 178.514 176.600 -0.123 0.000 1.049 106 K CA 1.943 58.160 56.287 -0.116 0.000 0.931 106 K CB -0.737 31.722 32.500 -0.068 0.000 0.714 106 K HN 0.680 nan 8.250 nan 0.000 0.440 107 K N 0.049 120.375 120.400 -0.124 0.000 2.280 107 K HA 0.093 4.413 4.320 0.000 0.000 0.202 107 K C 2.024 178.527 176.600 -0.161 0.000 1.047 107 K CA 1.139 57.365 56.287 -0.102 0.000 0.942 107 K CB -0.177 32.300 32.500 -0.037 0.000 0.739 107 K HN 0.336 nan 8.250 nan 0.000 0.457 108 L N -0.763 120.282 121.223 -0.297 0.000 2.341 108 L HA 0.035 4.375 4.340 0.000 0.000 0.214 108 L C 1.164 177.911 176.870 -0.205 0.000 1.115 108 L CA 0.732 55.361 54.840 -0.351 0.000 0.820 108 L CB 0.002 41.641 42.059 -0.701 0.000 0.944 108 L HN 0.447 nan 8.230 nan 0.000 0.452 109 G N -0.018 108.682 108.800 -0.166 0.000 2.147 109 G HA2 -0.161 3.799 3.960 0.000 0.000 0.128 109 G HA3 -0.161 3.799 3.960 0.000 0.000 0.128 109 G C -0.146 174.691 174.900 -0.105 0.000 1.026 109 G CA -0.423 44.616 45.100 -0.102 0.000 0.693 109 G HN 0.007 nan 8.290 nan 0.000 0.499 110 V N 1.071 120.903 119.914 -0.137 0.000 2.465 110 V HA 0.456 4.576 4.120 0.000 0.000 0.279 110 V C 0.392 176.432 176.094 -0.090 0.000 1.045 110 V CA -0.452 61.777 62.300 -0.118 0.000 0.938 110 V CB 1.817 33.546 31.823 -0.156 0.000 0.986 110 V HN 0.295 nan 8.190 nan 0.000 0.467 111 D N 3.712 124.072 120.400 -0.067 0.000 2.551 111 D HA 0.036 4.676 4.640 0.000 0.000 0.223 111 D C 1.647 177.913 176.300 -0.055 0.000 1.144 111 D CA 0.353 54.321 54.000 -0.053 0.000 1.025 111 D CB 0.672 41.449 40.800 -0.039 0.000 1.085 111 D HN 0.779 nan 8.370 nan 0.000 0.506 112 T N -0.117 114.397 114.554 -0.068 0.000 2.737 112 T HA -0.258 4.092 4.350 0.000 0.000 0.269 112 T C 1.342 176.011 174.700 -0.051 0.000 1.040 112 T CA 1.391 63.448 62.100 -0.072 0.000 1.142 112 T CB -0.176 68.646 68.868 -0.077 0.000 0.861 112 T HN 0.159 nan 8.240 nan 0.000 0.456 113 D N 1.302 121.677 120.400 -0.041 0.000 2.149 113 D HA -0.019 4.621 4.640 0.000 0.000 0.198 113 D C 2.089 178.374 176.300 -0.024 0.000 0.990 113 D CA 1.333 55.315 54.000 -0.030 0.000 0.839 113 D CB -0.284 40.500 40.800 -0.026 0.000 0.948 113 D HN 0.413 nan 8.370 nan 0.000 0.460 114 S N -0.426 115.259 115.700 -0.025 0.000 2.575 114 S HA 0.144 4.614 4.470 0.000 0.000 0.215 114 S C 0.643 175.234 174.600 -0.014 0.000 0.966 114 S CA -0.302 57.888 58.200 -0.017 0.000 0.911 114 S CB 0.187 63.377 63.200 -0.017 0.000 0.780 114 S HN 0.238 nan 8.310 nan 0.000 0.514 115 L N 2.860 124.071 121.223 -0.021 0.000 2.418 115 L HA 0.272 4.612 4.340 0.000 0.000 0.274 115 L C -0.651 176.223 176.870 0.007 0.000 1.135 115 L CA -0.037 54.796 54.840 -0.012 0.000 0.870 115 L CB 0.492 42.527 42.059 -0.041 0.000 1.154 115 L HN 0.206 nan 8.230 nan 0.000 0.462 116 L N 6.264 127.503 121.223 0.027 0.000 2.325 116 L HA 0.232 4.572 4.340 0.000 0.000 0.284 116 L C -0.298 176.616 176.870 0.073 0.000 1.089 116 L CA -0.295 54.566 54.840 0.036 0.000 0.836 116 L CB 1.216 43.293 42.059 0.029 0.000 1.184 116 L HN 0.362 nan 8.230 nan 0.000 0.444 117 V N 3.044 122.999 119.914 0.068 0.000 2.483 117 V HA 0.440 4.560 4.120 0.000 0.000 0.295 117 V C 0.058 176.207 176.094 0.093 0.000 1.035 117 V CA -0.320 62.049 62.300 0.114 0.000 0.896 117 V CB 1.894 33.764 31.823 0.078 0.000 0.986 117 V HN 0.753 nan 8.190 nan 0.000 0.447 118 S N 3.681 119.450 115.700 0.116 0.000 2.542 118 S HA 0.632 5.102 4.470 0.000 0.000 0.293 118 S C -0.982 173.680 174.600 0.103 0.000 1.089 118 S CA -0.597 57.651 58.200 0.079 0.000 0.961 118 S CB 1.783 65.011 63.200 0.047 0.000 1.062 118 S HN 0.768 nan 8.310 nan 0.000 0.483 119 Q N 3.384 123.237 119.800 0.088 0.000 3.255 119 Q HA 0.320 4.660 4.340 0.000 0.000 0.231 119 Q C -2.432 173.629 176.000 0.101 0.000 0.935 119 Q CA -1.552 54.327 55.803 0.126 0.000 0.714 119 Q CB 1.642 30.445 28.738 0.108 0.000 1.345 119 Q HN 0.574 nan 8.270 nan 0.000 0.463 120 P HA 0.017 nan 4.420 nan 0.000 0.271 120 P C -0.396 176.947 177.300 0.072 0.000 1.233 120 P CA 0.086 63.222 63.100 0.060 0.000 0.789 120 P CB 1.318 33.044 31.700 0.042 0.000 0.951 121 D N -1.175 119.255 120.400 0.050 0.000 2.392 121 D HA 0.045 4.685 4.640 0.000 0.000 0.206 121 D C 0.658 176.981 176.300 0.037 0.000 1.046 121 D CA 0.866 54.894 54.000 0.048 0.000 0.865 121 D CB 0.487 41.308 40.800 0.035 0.000 0.969 121 D HN 0.557 nan 8.370 nan 0.000 0.509 122 T N -4.359 110.212 114.554 0.030 0.000 2.853 122 T HA 0.464 4.814 4.350 0.000 0.000 0.311 122 T C 1.203 175.914 174.700 0.018 0.000 1.307 122 T CA -0.472 61.641 62.100 0.021 0.000 1.019 122 T CB 1.653 70.530 68.868 0.016 0.000 1.264 122 T HN -0.141 nan 8.240 nan 0.000 0.497 123 G N 0.417 109.224 108.800 0.013 0.000 2.450 123 G HA2 -0.135 3.825 3.960 0.000 0.000 0.220 123 G HA3 -0.135 3.825 3.960 0.000 0.000 0.220 123 G C 0.984 175.892 174.900 0.014 0.000 1.130 123 G CA 1.024 46.132 45.100 0.012 0.000 0.760 123 G HN 0.809 nan 8.290 nan 0.000 0.557 124 E N -0.061 120.144 120.200 0.009 0.000 2.028 124 E HA -0.074 4.276 4.350 0.000 0.000 0.191 124 E C 2.468 179.075 176.600 0.011 0.000 0.988 124 E CA 1.039 57.443 56.400 0.007 0.000 0.799 124 E CB -0.329 29.373 29.700 0.004 0.000 0.755 124 E HN 0.514 nan 8.360 nan 0.000 0.447 125 Q N 0.090 119.898 119.800 0.013 0.000 2.096 125 Q HA -0.292 4.048 4.340 0.000 0.000 0.208 125 Q C 2.131 178.140 176.000 0.015 0.000 0.993 125 Q CA 1.756 57.567 55.803 0.014 0.000 0.862 125 Q CB -0.245 28.504 28.738 0.017 0.000 0.915 125 Q HN 0.320 nan 8.270 nan 0.000 0.416 126 A N 0.663 123.494 122.820 0.018 0.000 1.869 126 A HA -0.239 4.081 4.320 0.000 0.000 0.218 126 A C 2.020 179.612 177.584 0.015 0.000 1.203 126 A CA 1.873 53.919 52.037 0.015 0.000 0.638 126 A CB -0.966 18.046 19.000 0.021 0.000 0.831 126 A HN 0.455 nan 8.150 nan 0.000 0.450 127 L N -1.089 120.151 121.223 0.030 0.000 2.093 127 L HA -0.138 4.202 4.340 0.000 0.000 0.208 127 L C 2.654 179.536 176.870 0.019 0.000 1.085 127 L CA 1.096 55.960 54.840 0.040 0.000 0.755 127 L CB -0.642 41.446 42.059 0.048 0.000 0.904 127 L HN 0.310 nan 8.230 nan 0.000 0.435 128 E N 0.699 120.906 120.200 0.012 0.000 2.031 128 E HA -0.179 4.171 4.350 0.000 0.000 0.193 128 E C 2.320 178.923 176.600 0.004 0.000 0.994 128 E CA 1.350 57.754 56.400 0.007 0.000 0.800 128 E CB -0.232 29.472 29.700 0.007 0.000 0.752 128 E HN 0.490 nan 8.360 nan 0.000 0.447 129 I N 0.989 121.561 120.570 0.004 0.000 2.335 129 I HA -0.279 3.891 4.170 0.000 0.000 0.251 129 I C 2.385 178.498 176.117 -0.007 0.000 1.129 129 I CA 0.940 62.241 61.300 0.001 0.000 1.402 129 I CB -0.310 37.692 38.000 0.003 0.000 1.069 129 I HN 0.007 nan 8.210 nan 0.000 0.424 130 A N 0.493 123.305 122.820 -0.013 0.000 1.841 130 A HA -0.273 4.047 4.320 0.000 0.000 0.214 130 A C 2.179 179.753 177.584 -0.016 0.000 1.195 130 A CA 1.990 54.009 52.037 -0.030 0.000 0.611 130 A CB -0.749 18.227 19.000 -0.039 0.000 0.835 130 A HN 0.444 nan 8.150 nan 0.000 0.443 131 D N -0.296 120.103 120.400 -0.002 0.000 2.103 131 D HA -0.215 4.425 4.640 0.000 0.000 0.190 131 D C 2.024 178.325 176.300 0.001 0.000 0.997 131 D CA 1.994 55.995 54.000 0.003 0.000 0.833 131 D CB -0.294 40.511 40.800 0.007 0.000 0.961 131 D HN 0.437 nan 8.370 nan 0.000 0.447 132 M N -0.078 119.522 119.600 0.001 0.000 2.106 132 M HA -0.206 4.274 4.480 0.000 0.000 0.259 132 M C 2.530 178.829 176.300 -0.001 0.000 1.068 132 M CA 1.236 56.536 55.300 0.001 0.000 1.100 132 M CB -0.142 32.460 32.600 0.002 0.000 1.351 132 M HN 0.108 nan 8.290 nan 0.000 0.404 133 L N -0.542 120.678 121.223 -0.004 0.000 2.072 133 L HA -0.190 4.150 4.340 0.000 0.000 0.205 133 L C 2.293 179.159 176.870 -0.007 0.000 1.079 133 L CA 1.014 55.850 54.840 -0.006 0.000 0.752 133 L CB -0.483 41.570 42.059 -0.010 0.000 0.906 133 L HN 0.315 nan 8.230 nan 0.000 0.436 134 I N -0.229 120.336 120.570 -0.009 0.000 2.127 134 I HA -0.340 3.830 4.170 0.000 0.000 0.241 134 I C 2.649 178.766 176.117 0.000 0.000 1.075 134 I CA 1.465 62.761 61.300 -0.006 0.000 1.334 134 I CB -0.350 37.647 38.000 -0.004 0.000 1.040 134 I HN 0.223 nan 8.210 nan 0.000 0.405 135 R N 0.653 121.155 120.500 0.003 0.000 2.200 135 R HA -0.137 4.203 4.340 0.000 0.000 0.234 135 R C 2.385 178.687 176.300 0.004 0.000 1.127 135 R CA 1.511 57.614 56.100 0.005 0.000 0.989 135 R CB -0.431 29.872 30.300 0.006 0.000 0.869 135 R HN 0.502 nan 8.270 nan 0.000 0.459 136 S N -0.240 115.461 115.700 0.002 0.000 2.469 136 S HA -0.060 4.410 4.470 0.000 0.000 0.238 136 S C 1.660 176.261 174.600 0.002 0.000 0.998 136 S CA 0.845 59.046 58.200 0.002 0.000 0.957 136 S CB -0.179 63.021 63.200 0.001 0.000 0.764 136 S HN 0.525 nan 8.310 nan 0.000 0.514 137 G N 0.523 109.324 108.800 0.002 0.000 2.166 137 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 137 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 137 G C 0.835 175.736 174.900 0.001 0.000 0.986 137 G CA 0.395 45.496 45.100 0.002 0.000 0.683 137 G HN 1.315 nan 8.290 nan 0.000 0.527 138 A N -0.847 121.972 122.820 -0.000 0.000 1.997 138 A HA 0.623 4.943 4.320 0.000 0.000 0.212 138 A C 1.270 178.853 177.584 -0.002 0.000 1.178 138 A CA 0.549 52.585 52.037 -0.001 0.000 0.698 138 A CB 0.149 19.148 19.000 -0.001 0.000 0.842 138 A HN 0.448 nan 8.150 nan 0.000 0.458 139 L N 0.810 122.031 121.223 -0.003 0.000 2.439 139 L HA 0.176 4.516 4.340 0.000 0.000 0.269 139 L C 0.269 177.136 176.870 -0.005 0.000 1.179 139 L CA 0.637 55.474 54.840 -0.005 0.000 0.828 139 L CB 0.801 42.854 42.059 -0.010 0.000 1.106 139 L HN 0.308 nan 8.230 nan 0.000 0.467 140 D N 1.411 121.808 120.400 -0.006 0.000 2.725 140 D HA 0.272 4.912 4.640 0.000 0.000 0.269 140 D C 0.193 176.488 176.300 -0.008 0.000 1.018 140 D CA 0.495 54.492 54.000 -0.005 0.000 0.956 140 D CB 0.941 41.738 40.800 -0.004 0.000 1.141 140 D HN 0.374 nan 8.370 nan 0.000 0.478 141 I N 0.735 121.299 120.570 -0.010 0.000 2.582 141 I HA 0.438 4.608 4.170 0.000 0.000 0.292 141 I C -1.823 174.277 176.117 -0.028 0.000 1.066 141 I CA -0.928 60.361 61.300 -0.017 0.000 1.053 141 I CB 2.099 40.095 38.000 -0.006 0.000 1.241 141 I HN -0.285 nan 8.210 nan 0.000 0.421 142 V N 8.115 127.990 119.914 -0.065 0.000 2.531 142 V HA 0.572 4.692 4.120 0.000 0.000 0.301 142 V C -1.197 174.785 176.094 -0.186 0.000 1.034 142 V CA -0.260 61.977 62.300 -0.105 0.000 0.865 142 V CB 2.028 33.775 31.823 -0.127 0.000 0.995 142 V HN 0.484 nan 8.190 nan 0.000 0.424 143 V N 8.031 127.825 119.914 -0.200 0.000 2.398 143 V HA 0.548 4.668 4.120 0.000 0.000 0.286 143 V C -0.089 175.663 176.094 -0.571 0.000 1.026 143 V CA -0.448 61.656 62.300 -0.327 0.000 0.868 143 V CB 1.625 33.335 31.823 -0.188 0.000 0.982 143 V HN 0.747 nan 8.190 nan 0.000 0.443 144 I N 3.548 123.787 120.570 -0.552 0.000 2.371 144 I HA 0.297 4.467 4.170 0.000 0.000 0.282 144 I C -0.288 175.612 176.117 -0.362 0.000 1.031 144 I CA -0.291 60.716 61.300 -0.488 0.000 1.180 144 I CB 1.295 38.999 38.000 -0.495 0.000 1.336 144 I HN 0.528 nan 8.210 nan 0.000 0.467 145 D N 5.720 125.842 120.400 -0.463 0.000 2.338 145 D HA 0.142 4.782 4.640 0.000 0.000 0.255 145 D C -0.002 176.256 176.300 -0.069 0.000 1.237 145 D CA 0.909 54.775 54.000 -0.223 0.000 0.883 145 D CB 0.626 41.340 40.800 -0.143 0.000 1.087 145 D HN 0.515 nan 8.370 nan 0.000 0.485 146 S N 2.470 118.172 115.700 0.003 0.000 2.911 146 S HA -0.135 4.335 4.470 0.000 0.000 0.837 146 S C 0.995 175.630 174.600 0.059 0.000 0.825 146 S CA 0.036 58.259 58.200 0.039 0.000 1.489 146 S CB -0.775 62.436 63.200 0.019 0.000 1.063 146 S HN 0.273 nan 8.310 nan 0.000 0.469 147 V N 5.617 125.583 119.914 0.087 0.000 2.379 147 V HA -0.105 4.015 4.120 0.000 0.000 0.245 147 V C 2.735 178.844 176.094 0.025 0.000 1.044 147 V CA 2.361 64.703 62.300 0.070 0.000 1.036 147 V CB -1.132 30.710 31.823 0.031 0.000 0.664 147 V HN 1.189 nan 8.190 nan 0.000 0.453 148 A N 0.072 122.905 122.820 0.022 0.000 2.084 148 A HA -0.116 4.204 4.320 0.000 0.000 0.221 148 A C 2.159 179.744 177.584 0.001 0.000 1.161 148 A CA 2.006 54.048 52.037 0.009 0.000 0.653 148 A CB -0.480 18.528 19.000 0.014 0.000 0.802 148 A HN 0.611 nan 8.150 nan 0.000 0.457 149 A N -1.226 121.594 122.820 -0.000 0.000 2.275 149 A HA 0.421 4.741 4.320 0.000 0.000 0.212 149 A C 0.640 178.216 177.584 -0.013 0.000 1.201 149 A CA -0.071 51.956 52.037 -0.017 0.000 0.843 149 A CB 0.019 18.995 19.000 -0.040 0.000 0.873 149 A HN 0.261 nan 8.150 nan 0.000 0.492 150 L N 1.952 123.176 121.223 0.001 0.000 2.437 150 L HA 0.119 4.459 4.340 0.000 0.000 0.243 150 L C 0.651 177.522 176.870 0.000 0.000 1.346 150 L CA 0.097 54.941 54.840 0.006 0.000 1.233 150 L CB -1.029 41.043 42.059 0.021 0.000 1.436 150 L HN 0.287 nan 8.230 nan 0.000 0.416 151 V N 1.707 121.620 119.914 -0.002 0.000 2.655 151 V HA 0.316 4.436 4.120 0.000 0.000 0.300 151 V C -2.044 174.050 176.094 0.001 0.000 1.044 151 V CA -1.178 61.121 62.300 -0.002 0.000 1.095 151 V CB 0.503 32.326 31.823 -0.000 0.000 0.952 151 V HN 0.352 nan 8.190 nan 0.000 0.485 152 P HA 0.235 nan 4.420 nan 0.000 0.272 152 P C 0.564 177.865 177.300 0.002 0.000 1.223 152 P CA -0.265 62.834 63.100 -0.001 0.000 0.784 152 P CB 0.472 32.169 31.700 -0.005 0.000 0.923 153 R N 2.413 122.915 120.500 0.003 0.000 2.096 153 R HA -0.245 4.095 4.340 0.000 0.000 0.240 153 R C 1.916 178.218 176.300 0.004 0.000 1.139 153 R CA 2.219 58.322 56.100 0.005 0.000 0.952 153 R CB -1.002 29.301 30.300 0.005 0.000 0.854 153 R HN 0.564 nan 8.270 nan 0.000 0.436 154 A N 1.050 123.871 122.820 0.002 0.000 1.852 154 A HA -0.306 4.014 4.320 0.000 0.000 0.217 154 A C 2.048 179.634 177.584 0.002 0.000 1.215 154 A CA 1.965 54.003 52.037 0.001 0.000 0.641 154 A CB -1.067 17.932 19.000 -0.001 0.000 0.838 154 A HN 0.630 nan 8.150 nan 0.000 0.450 155 E N -1.060 119.141 120.200 0.001 0.000 2.187 155 E HA -0.223 4.127 4.350 0.000 0.000 0.199 155 E C 1.637 178.240 176.600 0.004 0.000 1.004 155 E CA 1.233 57.634 56.400 0.002 0.000 0.813 155 E CB -0.158 29.542 29.700 0.000 0.000 0.736 155 E HN 0.377 nan 8.360 nan 0.000 0.468 156 L N 1.008 122.234 121.223 0.005 0.000 2.465 156 L HA 0.016 4.356 4.340 0.000 0.000 0.224 156 L C 0.446 177.321 176.870 0.008 0.000 1.145 156 L CA 1.274 56.119 54.840 0.008 0.000 0.834 156 L CB -0.186 41.880 42.059 0.011 0.000 0.944 156 L HN 0.069 nan 8.230 nan 0.000 0.451 166 G N 0.932 109.726 108.800 -0.010 0.000 2.137 166 G HA2 -0.251 3.709 3.960 0.000 0.000 0.237 166 G HA3 -0.251 3.709 3.960 0.000 0.000 0.237 166 G C 0.440 175.331 174.900 -0.015 0.000 1.002 166 G CA 0.599 45.691 45.100 -0.013 0.000 0.702 166 G HN 0.789 nan 8.290 nan 0.000 0.515 167 L N -0.583 120.632 121.223 -0.013 0.000 2.017 167 L HA -0.104 4.236 4.340 0.000 0.000 0.208 167 L C 2.840 179.699 176.870 -0.018 0.000 1.073 167 L CA 2.155 56.987 54.840 -0.014 0.000 0.745 167 L CB -0.456 41.596 42.059 -0.010 0.000 0.894 167 L HN 0.472 nan 8.230 nan 0.000 0.432 168 Q N 0.075 119.864 119.800 -0.019 0.000 2.226 168 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 168 Q C 2.224 178.203 176.000 -0.034 0.000 0.975 168 Q CA 1.440 57.228 55.803 -0.025 0.000 0.866 168 Q CB 0.026 28.751 28.738 -0.022 0.000 0.915 168 Q HN 0.531 nan 8.270 nan 0.000 0.440 169 A N 1.757 124.560 122.820 -0.029 0.000 1.845 169 A HA -0.215 4.105 4.320 0.000 0.000 0.215 169 A C 2.128 179.691 177.584 -0.035 0.000 1.195 169 A CA 1.553 53.572 52.037 -0.031 0.000 0.616 169 A CB -0.804 18.182 19.000 -0.023 0.000 0.832 169 A HN 0.361 nan 8.150 nan 0.000 0.443 170 R N -0.033 120.450 120.500 -0.029 0.000 2.105 170 R HA -0.170 4.170 4.340 0.000 0.000 0.239 170 R C 1.954 178.232 176.300 -0.037 0.000 1.135 170 R CA 2.112 58.195 56.100 -0.028 0.000 0.967 170 R CB -1.152 29.136 30.300 -0.021 0.000 0.861 170 R HN 0.445 nan 8.270 nan 0.000 0.442 171 L N 0.927 122.128 121.223 -0.038 0.000 1.989 171 L HA -0.172 4.168 4.340 0.000 0.000 0.211 171 L C 2.449 179.277 176.870 -0.069 0.000 1.071 171 L CA 1.896 56.711 54.840 -0.042 0.000 0.749 171 L CB -0.589 41.451 42.059 -0.032 0.000 0.890 171 L HN 0.137 nan 8.230 nan 0.000 0.431 172 M N -0.899 118.648 119.600 -0.089 0.000 2.065 172 M HA -0.180 4.300 4.480 0.000 0.000 0.259 172 M C 2.373 178.561 176.300 -0.187 0.000 1.069 172 M CA 1.866 57.075 55.300 -0.152 0.000 1.110 172 M CB -1.459 31.044 32.600 -0.163 0.000 1.328 172 M HN 0.328 nan 8.290 nan 0.000 0.405 173 S N 0.587 116.215 115.700 -0.120 0.000 2.404 173 S HA -0.269 4.201 4.470 0.000 0.000 0.230 173 S C 1.875 176.398 174.600 -0.128 0.000 1.046 173 S CA 1.736 59.883 58.200 -0.087 0.000 1.135 173 S CB -0.631 62.561 63.200 -0.014 0.000 1.056 173 S HN 0.494 nan 8.310 nan 0.000 0.426 174 Q N 0.663 120.418 119.800 -0.075 0.000 2.014 174 Q HA -0.180 4.160 4.340 0.000 0.000 0.207 174 Q C 2.619 178.561 176.000 -0.097 0.000 0.993 174 Q CA 1.553 57.320 55.803 -0.059 0.000 0.850 174 Q CB -0.539 28.178 28.738 -0.036 0.000 0.916 174 Q HN 0.599 nan 8.270 nan 0.000 0.417 175 A N 0.731 123.490 122.820 -0.102 0.000 1.884 175 A HA -0.240 4.080 4.320 0.000 0.000 0.219 175 A C 2.018 179.510 177.584 -0.153 0.000 1.197 175 A CA 1.695 53.677 52.037 -0.093 0.000 0.637 175 A CB -0.827 18.132 19.000 -0.069 0.000 0.827 175 A HN 0.332 nan 8.150 nan 0.000 0.450 176 L N -0.484 120.548 121.223 -0.319 0.000 2.201 176 L HA -0.073 4.267 4.340 0.000 0.000 0.212 176 L C 2.483 178.996 176.870 -0.595 0.000 1.105 176 L CA 1.884 56.388 54.840 -0.559 0.000 0.775 176 L CB -0.750 40.703 42.059 -1.009 0.000 0.913 176 L HN 0.515 nan 8.230 nan 0.000 0.440 177 R N -0.429 119.841 120.500 -0.382 0.000 2.062 177 R HA -0.197 4.143 4.340 0.000 0.000 0.231 177 R C 2.342 178.663 176.300 0.036 0.000 1.136 177 R CA 1.722 57.822 56.100 -0.001 0.000 0.948 177 R CB -0.101 30.243 30.300 0.074 0.000 0.845 177 R HN 0.273 nan 8.270 nan 0.000 0.430 178 K N 0.379 120.772 120.400 -0.012 0.000 1.985 178 K HA -0.168 4.152 4.320 0.000 0.000 0.210 178 K C 2.235 178.845 176.600 0.015 0.000 1.047 178 K CA 1.789 58.081 56.287 0.008 0.000 0.932 178 K CB -0.227 32.271 32.500 -0.004 0.000 0.716 178 K HN 0.164 nan 8.250 nan 0.000 0.439 179 M N 0.628 120.227 119.600 -0.002 0.000 2.195 179 M HA -0.208 4.272 4.480 0.000 0.000 0.260 179 M C 1.928 178.256 176.300 0.047 0.000 1.066 179 M CA 1.807 57.120 55.300 0.021 0.000 1.089 179 M CB -0.205 32.413 32.600 0.030 0.000 1.377 179 M HN 0.213 nan 8.290 nan 0.000 0.411 180 T N -0.219 114.370 114.554 0.058 0.000 2.833 180 T HA -0.072 4.278 4.350 0.000 0.000 0.269 180 T C 1.428 176.189 174.700 0.102 0.000 1.054 180 T CA 1.624 63.798 62.100 0.122 0.000 1.135 180 T CB -0.444 68.574 68.868 0.250 0.000 0.869 180 T HN 0.701 nan 8.240 nan 0.000 0.466 181 G N 0.352 109.201 108.800 0.082 0.000 2.394 181 G HA2 0.065 4.025 3.960 0.000 0.000 0.214 181 G HA3 0.065 4.025 3.960 0.000 0.000 0.214 181 G C 1.865 176.793 174.900 0.047 0.000 1.176 181 G CA 0.770 45.908 45.100 0.063 0.000 0.786 181 G HN 0.557 nan 8.290 nan 0.000 0.533 182 A N 0.542 123.385 122.820 0.039 0.000 1.986 182 A HA 0.024 4.344 4.320 0.000 0.000 0.220 182 A C 2.417 180.019 177.584 0.030 0.000 1.171 182 A CA 1.312 53.366 52.037 0.029 0.000 0.640 182 A CB -0.368 18.645 19.000 0.023 0.000 0.811 182 A HN 0.375 nan 8.150 nan 0.000 0.451 183 L N -0.896 120.351 121.223 0.039 0.000 2.027 183 L HA -0.183 4.157 4.340 0.000 0.000 0.206 183 L C 3.068 179.960 176.870 0.036 0.000 1.074 183 L CA 1.334 56.197 54.840 0.038 0.000 0.745 183 L CB -1.058 41.033 42.059 0.053 0.000 0.898 183 L HN 0.637 nan 8.230 nan 0.000 0.433 184 N N 0.366 119.092 118.700 0.043 0.000 2.272 184 N HA -0.216 4.524 4.740 0.000 0.000 0.185 184 N C 1.551 177.077 175.510 0.027 0.000 1.014 184 N CA 1.873 54.946 53.050 0.037 0.000 0.870 184 N CB -0.781 37.732 38.487 0.043 0.000 0.975 184 N HN 0.465 nan 8.380 nan 0.000 0.433 185 N N -0.968 117.747 118.700 0.025 0.000 2.299 185 N HA 0.042 4.782 4.740 0.000 0.000 0.187 185 N C 1.580 177.099 175.510 0.015 0.000 1.099 185 N CA 0.944 54.005 53.050 0.019 0.000 0.867 185 N CB 0.615 39.113 38.487 0.018 0.000 0.974 185 N HN 0.613 nan 8.380 nan 0.000 0.477 186 S N -1.968 113.741 115.700 0.015 0.000 2.520 186 S HA 0.303 4.773 4.470 0.000 0.000 0.219 186 S C 1.543 176.149 174.600 0.010 0.000 1.028 186 S CA 0.252 58.459 58.200 0.011 0.000 0.921 186 S CB 0.374 63.579 63.200 0.010 0.000 0.844 186 S HN 0.225 nan 8.310 nan 0.000 0.495 187 G N 1.310 110.118 108.800 0.013 0.000 2.153 187 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 187 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 187 G C 0.052 174.958 174.900 0.009 0.000 0.994 187 G CA 0.395 45.502 45.100 0.012 0.000 0.698 187 G HN 0.623 nan 8.290 nan 0.000 0.521 188 T N 1.224 115.783 114.554 0.009 0.000 2.780 188 T HA 0.522 4.872 4.350 0.000 0.000 0.294 188 T C 0.604 175.307 174.700 0.005 0.000 0.949 188 T CA 0.661 62.762 62.100 0.002 0.000 1.074 188 T CB 1.582 70.448 68.868 -0.004 0.000 0.910 188 T HN 0.703 nan 8.240 nan 0.000 0.501 189 T N 1.528 116.083 114.554 0.000 0.000 2.799 189 T HA 0.654 5.004 4.350 0.000 0.000 0.286 189 T C -0.229 174.458 174.700 -0.021 0.000 0.973 189 T CA -0.816 61.286 62.100 0.005 0.000 1.035 189 T CB 0.590 69.464 68.868 0.009 0.000 0.932 189 T HN 0.658 nan 8.240 nan 0.000 0.469 190 A N 5.424 128.230 122.820 -0.024 0.000 2.318 190 A HA 0.758 5.078 4.320 0.000 0.000 0.324 190 A C -0.270 177.249 177.584 -0.108 0.000 1.170 190 A CA -0.926 51.043 52.037 -0.112 0.000 0.810 190 A CB 0.602 19.507 19.000 -0.160 0.000 1.198 190 A HN 0.925 nan 8.150 nan 0.000 0.484 191 I N 1.695 122.153 120.570 -0.186 0.000 2.377 191 I HA 0.383 4.553 4.170 0.000 0.000 0.293 191 I C -1.204 174.763 176.117 -0.249 0.000 0.987 191 I CA -0.256 60.981 61.300 -0.105 0.000 1.185 191 I CB 1.479 39.447 38.000 -0.053 0.000 1.341 191 I HN 0.558 nan 8.210 nan 0.000 0.455 192 F N 6.264 126.211 119.950 -0.005 0.000 2.449 192 F HA 0.501 5.028 4.527 -0.000 0.000 0.342 192 F C 0.224 176.030 175.800 0.010 0.000 1.127 192 F CA -0.446 57.545 58.000 -0.014 0.000 0.975 192 F CB 1.304 40.305 39.000 0.002 0.000 1.146 192 F HN 0.170 nan 8.300 nan 0.000 0.444 193 I N 3.337 123.999 120.570 0.155 0.000 2.396 193 I HA 0.246 4.416 4.170 0.000 0.000 0.292 193 I C -0.417 175.788 176.117 0.147 0.000 0.999 193 I CA -0.422 60.954 61.300 0.126 0.000 1.310 193 I CB 1.301 39.344 38.000 0.072 0.000 1.404 193 I HN 0.516 nan 8.210 nan 0.000 0.496 194 N N 4.417 123.210 118.700 0.154 0.000 2.295 194 N HA 0.260 5.000 4.740 0.000 0.000 0.293 194 N C -0.703 174.888 175.510 0.135 0.000 1.040 194 N CA -0.553 52.580 53.050 0.139 0.000 0.840 194 N CB 1.641 40.224 38.487 0.159 0.000 1.468 194 N HN 0.395 nan 8.380 nan 0.000 0.478 195 Q N 1.062 120.917 119.800 0.092 0.000 2.179 195 Q HA 0.528 4.868 4.340 0.000 0.000 0.174 195 Q C -0.608 175.439 176.000 0.079 0.000 1.044 195 Q CA -0.376 55.476 55.803 0.081 0.000 1.105 195 Q CB 0.872 29.642 28.738 0.054 0.000 1.213 195 Q HN 0.506 nan 8.270 nan 0.000 0.574 211 T N 1.938 116.479 114.554 -0.022 0.000 13.896 211 T HA -0.272 4.078 4.350 0.000 0.000 0.419 211 T C 1.719 176.403 174.700 -0.027 0.000 1.441 211 T CA 1.681 63.768 62.100 -0.021 0.000 2.340 211 T CB -1.723 67.133 68.868 -0.019 0.000 2.773 211 T HN 1.719 nan 8.240 nan 0.000 0.398 212 G N 1.030 109.808 108.800 -0.038 0.000 3.088 212 G HA2 0.474 4.434 3.960 0.000 0.000 0.217 212 G HA3 0.474 4.434 3.960 0.000 0.000 0.217 212 G C 1.479 176.342 174.900 -0.062 0.000 1.159 212 G CA 0.680 45.748 45.100 -0.052 0.000 0.760 212 G HN 1.347 nan 8.290 nan 0.000 0.550 213 G N 1.110 109.877 108.800 -0.055 0.000 2.498 213 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 213 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 213 G C 1.637 176.529 174.900 -0.014 0.000 1.119 213 G CA 1.187 46.252 45.100 -0.059 0.000 0.766 213 G HN 0.470 nan 8.290 nan 0.000 0.552 214 K N 1.200 121.608 120.400 0.013 0.000 2.044 214 K HA -0.042 4.278 4.320 0.000 0.000 0.210 214 K C 2.563 179.281 176.600 0.198 0.000 1.049 214 K CA 1.935 58.272 56.287 0.082 0.000 0.927 214 K CB -0.522 32.006 32.500 0.047 0.000 0.713 214 K HN 0.200 nan 8.250 nan 0.000 0.443 215 A N -0.080 122.823 122.820 0.139 0.000 1.911 215 A HA 0.052 4.372 4.320 0.000 0.000 0.212 215 A C 2.017 179.782 177.584 0.302 0.000 1.189 215 A CA 0.906 53.088 52.037 0.243 0.000 0.639 215 A CB -0.662 18.434 19.000 0.161 0.000 0.839 215 A HN 0.331 nan 8.150 nan 0.000 0.449 216 L N 0.667 121.941 121.223 0.085 0.000 2.089 216 L HA -0.231 4.109 4.340 0.000 0.000 0.213 216 L C 2.215 179.141 176.870 0.094 0.000 1.079 216 L CA 2.693 57.534 54.840 0.001 0.000 0.758 216 L CB -0.591 41.359 42.059 -0.182 0.000 0.891 216 L HN 0.498 nan 8.230 nan 0.000 0.433 217 K N -1.489 118.962 120.400 0.084 0.000 2.103 217 K HA -0.226 4.094 4.320 0.000 0.000 0.207 217 K C 1.963 178.515 176.600 -0.081 0.000 1.048 217 K CA 2.029 58.306 56.287 -0.018 0.000 0.930 217 K CB -0.300 32.153 32.500 -0.079 0.000 0.716 217 K HN 0.399 nan 8.250 nan 0.000 0.444 218 F N -1.026 118.937 119.950 0.022 0.000 2.317 218 F HA 0.006 4.533 4.527 0.000 0.000 0.293 218 F C 1.699 177.459 175.800 -0.067 0.000 1.085 218 F CA 0.553 58.529 58.000 -0.039 0.000 1.390 218 F CB -0.118 38.825 39.000 -0.094 0.000 1.077 218 F HN -0.024 nan 8.300 nan 0.000 0.517 219 Y N 0.392 120.783 120.300 0.151 0.000 2.314 219 Y HA 0.170 4.720 4.550 -0.000 0.000 0.293 219 Y C 1.703 177.640 175.900 0.062 0.000 1.129 219 Y CA 0.073 58.225 58.100 0.087 0.000 1.201 219 Y CB -0.698 37.791 38.460 0.048 0.000 0.999 219 Y HN -0.126 nan 8.280 nan 0.000 0.541 220 A N -0.099 122.836 122.820 0.192 0.000 2.546 220 A HA 0.090 4.410 4.320 0.000 0.000 0.243 220 A C 1.303 178.930 177.584 0.072 0.000 1.063 220 A CA 0.566 52.680 52.037 0.128 0.000 0.757 220 A CB 0.110 19.171 19.000 0.101 0.000 0.991 220 A HN 0.351 nan 8.150 nan 0.000 0.503 221 S N 0.663 116.406 115.700 0.071 0.000 2.458 221 S HA 0.160 4.630 4.470 0.000 0.000 0.223 221 S C 0.412 175.019 174.600 0.012 0.000 1.019 221 S CA 0.592 58.813 58.200 0.035 0.000 0.937 221 S CB 0.094 63.320 63.200 0.043 0.000 0.788 221 S HN 0.576 nan 8.310 nan 0.000 0.511 222 V N 1.521 121.453 119.914 0.030 0.000 2.760 222 V HA 0.516 4.636 4.120 0.000 0.000 0.309 222 V C -0.737 175.384 176.094 0.044 0.000 1.077 222 V CA -0.798 61.511 62.300 0.016 0.000 0.910 222 V CB 2.094 33.928 31.823 0.019 0.000 1.008 222 V HN 0.085 nan 8.190 nan 0.000 0.424 223 R N 4.076 124.598 120.500 0.037 0.000 2.483 223 R HA 0.719 5.059 4.340 0.000 0.000 0.303 223 R C -1.139 175.190 176.300 0.049 0.000 0.987 223 R CA -0.459 55.699 56.100 0.097 0.000 0.881 223 R CB 2.056 32.440 30.300 0.141 0.000 1.177 223 R HN 0.669 nan 8.270 nan 0.000 0.451 224 M N 1.505 121.097 119.600 -0.013 0.000 2.364 224 M HA 0.279 4.759 4.480 0.000 0.000 0.334 224 M C -0.765 175.250 176.300 -0.475 0.000 1.107 224 M CA -0.704 54.513 55.300 -0.139 0.000 0.988 224 M CB 1.886 34.446 32.600 -0.068 0.000 1.673 224 M HN 0.279 nan 8.290 nan 0.000 0.441 225 D N 2.918 123.026 120.400 -0.488 0.000 2.427 225 D HA 0.390 5.030 4.640 0.000 0.000 0.226 225 D C -1.473 174.624 176.300 -0.339 0.000 1.076 225 D CA -0.273 53.296 54.000 -0.718 0.000 0.849 225 D CB 1.126 41.672 40.800 -0.423 0.000 1.052 225 D HN 0.269 nan 8.370 nan 0.000 0.515 226 V N 5.426 125.164 119.914 -0.292 0.000 2.394 226 V HA 0.553 4.673 4.120 0.000 0.000 0.282 226 V C 0.411 176.438 176.094 -0.112 0.000 1.031 226 V CA -0.493 61.715 62.300 -0.154 0.000 0.881 226 V CB 1.314 33.089 31.823 -0.080 0.000 0.982 226 V HN 0.421 nan 8.190 nan 0.000 0.451 227 R N 3.120 123.555 120.500 -0.108 0.000 2.698 227 R HA 0.510 4.850 4.340 0.000 0.000 0.275 227 R C -0.714 175.535 176.300 -0.086 0.000 1.001 227 R CA -0.974 55.084 56.100 -0.070 0.000 0.896 227 R CB 2.633 32.902 30.300 -0.052 0.000 1.218 227 R HN 0.615 nan 8.270 nan 0.000 0.462 228 R N 2.402 122.869 120.500 -0.056 0.000 2.210 228 R HA 0.163 4.503 4.340 0.000 0.000 0.338 228 R C 0.200 176.470 176.300 -0.050 0.000 1.062 228 R CA -0.083 55.982 56.100 -0.059 0.000 0.902 228 R CB 0.801 31.083 30.300 -0.030 0.000 1.050 228 R HN 0.492 nan 8.270 nan 0.000 0.461 229 V N 3.366 123.239 119.914 -0.068 0.000 2.278 229 V HA 0.001 4.121 4.120 0.000 0.000 0.238 229 V C 0.789 176.864 176.094 -0.031 0.000 1.039 229 V CA 1.272 63.541 62.300 -0.052 0.000 1.017 229 V CB -0.265 31.517 31.823 -0.069 0.000 0.657 229 V HN 0.762 nan 8.190 nan 0.000 0.462 230 E N -0.039 120.142 120.200 -0.031 0.000 2.288 230 E HA 0.320 4.670 4.350 0.000 0.000 0.268 230 E C -0.805 175.794 176.600 -0.001 0.000 0.885 230 E CA -0.453 55.941 56.400 -0.011 0.000 0.767 230 E CB 2.006 31.701 29.700 -0.008 0.000 1.220 230 E HN 0.419 nan 8.360 nan 0.000 0.427 231 T N 2.314 116.882 114.554 0.023 0.000 2.987 231 T HA 0.205 4.555 4.350 0.000 0.000 0.288 231 T C 0.387 175.123 174.700 0.059 0.000 0.981 231 T CA -0.706 61.426 62.100 0.054 0.000 1.031 231 T CB -0.214 68.703 68.868 0.082 0.000 0.976 231 T HN 0.274 nan 8.240 nan 0.000 0.612 232 L N 4.243 125.491 121.223 0.042 0.000 2.737 232 L HA 0.085 4.425 4.340 0.000 0.000 0.279 232 L C 0.686 177.600 176.870 0.074 0.000 1.200 232 L CA 0.996 55.862 54.840 0.044 0.000 0.952 232 L CB -0.348 41.727 42.059 0.026 0.000 1.240 232 L HN 0.770 nan 8.230 nan 0.000 0.486 233 K N 1.738 122.171 120.400 0.055 0.000 2.306 233 K HA 0.922 5.242 4.320 0.000 0.000 0.236 233 K C -0.786 175.839 176.600 0.041 0.000 1.013 233 K CA -0.308 56.010 56.287 0.053 0.000 0.857 233 K CB 1.734 34.259 32.500 0.041 0.000 1.214 233 K HN 0.306 nan 8.250 nan 0.000 0.449 234 D N -0.017 120.405 120.400 0.036 0.000 2.491 234 D HA 0.394 5.034 4.640 0.000 0.000 0.232 234 D C 0.684 176.996 176.300 0.020 0.000 1.334 234 D CA -0.140 53.877 54.000 0.027 0.000 0.909 234 D CB 0.092 40.910 40.800 0.031 0.000 1.513 234 D HN 0.931 nan 8.370 nan 0.000 0.514 235 G N 0.410 109.219 108.800 0.015 0.000 4.825 235 G HA2 -0.265 3.695 3.960 0.000 0.000 0.224 235 G HA3 -0.265 3.695 3.960 0.000 0.000 0.224 235 G C 1.680 176.586 174.900 0.009 0.000 1.356 235 G CA 1.762 46.868 45.100 0.010 0.000 0.966 235 G HN 1.614 nan 8.290 nan 0.000 0.690 236 T N 0.677 115.237 114.554 0.011 0.000 5.471 236 T HA 0.330 4.680 4.350 0.000 0.000 0.311 236 T C 1.208 175.913 174.700 0.007 0.000 0.900 236 T CA 1.232 63.336 62.100 0.006 0.000 1.367 236 T CB -0.387 68.484 68.868 0.005 0.000 1.584 236 T HN 0.633 nan 8.240 nan 0.000 0.338 237 N N -0.374 118.328 118.700 0.003 0.000 2.593 237 N HA 0.555 5.295 4.740 0.000 0.000 0.304 237 N C -0.921 174.605 175.510 0.027 0.000 1.296 237 N CA -0.785 52.264 53.050 -0.001 0.000 0.950 237 N CB 0.458 38.925 38.487 -0.034 0.000 1.127 237 N HN 0.631 nan 8.380 nan 0.000 0.587 238 A N 1.018 123.859 122.820 0.035 0.000 2.457 238 A HA 0.188 4.508 4.320 0.000 0.000 0.298 238 A C 1.106 178.823 177.584 0.221 0.000 1.288 238 A CA -0.474 51.642 52.037 0.132 0.000 0.956 238 A CB -0.758 18.349 19.000 0.177 0.000 1.135 238 A HN 0.556 nan 8.150 nan 0.000 0.535 239 V N 1.221 121.268 119.914 0.223 0.000 3.461 239 V HA 0.495 4.615 4.120 0.000 0.000 0.267 239 V C 0.838 177.191 176.094 0.431 0.000 1.186 239 V CA 0.989 63.459 62.300 0.285 0.000 1.154 239 V CB -1.178 30.730 31.823 0.142 0.000 0.802 239 V HN 1.120 nan 8.190 nan 0.000 0.474 240 G N -0.655 108.320 108.800 0.291 0.000 2.570 240 G HA2 0.487 4.447 3.960 0.000 0.000 0.310 240 G HA3 0.487 4.447 3.960 0.000 0.000 0.310 240 G C -2.036 172.755 174.900 -0.182 0.000 1.266 240 G CA -0.682 44.331 45.100 -0.144 0.000 0.825 240 G HN 0.185 nan 8.290 nan 0.000 0.483 241 N N -0.459 118.120 118.700 -0.201 0.000 2.367 241 N HA 0.379 5.119 4.740 0.000 0.000 0.278 241 N C -1.330 174.135 175.510 -0.075 0.000 1.117 241 N CA -0.720 52.259 53.050 -0.119 0.000 0.867 241 N CB 2.969 41.357 38.487 -0.165 0.000 1.649 241 N HN 0.614 nan 8.380 nan 0.000 0.479 242 R N 0.822 121.283 120.500 -0.065 0.000 2.205 242 R HA 0.357 4.697 4.340 0.000 0.000 0.342 242 R C -0.674 175.531 176.300 -0.158 0.000 1.058 242 R CA 0.003 56.050 56.100 -0.088 0.000 0.904 242 R CB 0.143 30.406 30.300 -0.061 0.000 1.089 242 R HN 0.371 nan 8.270 nan 0.000 0.471 243 T N 4.252 118.635 114.554 -0.285 0.000 2.909 243 T HA 0.318 4.668 4.350 0.000 0.000 0.286 243 T C -0.476 173.896 174.700 -0.546 0.000 1.002 243 T CA -0.508 61.339 62.100 -0.422 0.000 1.074 243 T CB 0.882 69.410 68.868 -0.567 0.000 0.984 243 T HN 0.517 nan 8.240 nan 0.000 0.495 244 R N 2.089 122.362 120.500 -0.377 0.000 2.451 244 R HA 0.610 4.950 4.340 0.000 0.000 0.307 244 R C -1.747 174.404 176.300 -0.247 0.000 0.965 244 R CA -0.481 55.444 56.100 -0.293 0.000 0.865 244 R CB 0.884 31.085 30.300 -0.164 0.000 1.174 244 R HN 0.439 nan 8.270 nan 0.000 0.455 245 V N 4.341 124.121 119.914 -0.222 0.000 2.513 245 V HA 0.442 4.562 4.120 0.000 0.000 0.299 245 V C -0.439 175.611 176.094 -0.073 0.000 1.035 245 V CA -0.742 61.483 62.300 -0.125 0.000 0.889 245 V CB 1.800 33.604 31.823 -0.032 0.000 0.988 245 V HN 0.696 nan 8.190 nan 0.000 0.440 246 K N 3.073 123.428 120.400 -0.074 0.000 2.463 246 K HA 0.598 4.918 4.320 0.000 0.000 0.255 246 K C -1.358 175.228 176.600 -0.025 0.000 0.942 246 K CA -0.569 55.702 56.287 -0.026 0.000 0.814 246 K CB 2.106 34.602 32.500 -0.006 0.000 1.122 246 K HN 0.512 nan 8.250 nan 0.000 0.425 247 V N 7.283 127.195 119.914 -0.004 0.000 2.356 247 V HA 0.087 4.207 4.120 0.000 0.000 0.258 247 V C 0.719 176.798 176.094 -0.025 0.000 1.065 247 V CA -0.108 62.178 62.300 -0.024 0.000 0.935 247 V CB 0.849 32.650 31.823 -0.037 0.000 1.061 247 V HN 0.697 nan 8.190 nan 0.000 0.484 248 V N 3.473 123.398 119.914 0.019 0.000 3.306 248 V HA 0.371 4.491 4.120 0.000 0.000 0.264 248 V C 0.730 176.751 176.094 -0.121 0.000 1.149 248 V CA 0.815 63.160 62.300 0.076 0.000 1.143 248 V CB -0.703 31.241 31.823 0.202 0.000 0.767 248 V HN 0.778 nan 8.190 nan 0.000 0.476 249 K N 1.244 121.563 120.400 -0.137 0.000 2.581 249 K HA 0.432 4.752 4.320 0.000 0.000 0.249 249 K C -1.704 174.807 176.600 -0.148 0.000 0.966 249 K CA -0.465 55.715 56.287 -0.179 0.000 0.811 249 K CB 1.419 33.864 32.500 -0.091 0.000 1.223 249 K HN 0.234 nan 8.250 nan 0.000 0.438 250 N N 3.934 122.522 118.700 -0.186 0.000 2.571 250 N HA 0.175 4.915 4.740 0.000 0.000 0.286 250 N C -0.544 174.904 175.510 -0.102 0.000 1.138 250 N CA -0.383 52.595 53.050 -0.120 0.000 0.859 250 N CB 1.393 39.803 38.487 -0.127 0.000 1.414 250 N HN 0.543 nan 8.380 nan 0.000 0.529 251 K N 1.277 121.641 120.400 -0.059 0.000 2.444 251 K HA 0.194 4.514 4.320 0.000 0.000 0.193 251 K C 0.725 177.311 176.600 -0.024 0.000 1.024 251 K CA 0.155 56.418 56.287 -0.039 0.000 1.077 251 K CB 0.081 32.570 32.500 -0.018 0.000 0.833 251 K HN 0.511 nan 8.250 nan 0.000 0.517 252 C N 0.130 119.415 119.300 -0.025 0.000 3.065 252 C HA 0.397 4.857 4.460 0.000 0.000 0.285 252 C C 0.763 175.742 174.990 -0.019 0.000 1.257 252 C CA -0.350 58.659 59.018 -0.014 0.000 1.691 252 C CB -0.050 27.686 27.740 -0.007 0.000 2.089 252 C HN 0.259 nan 8.230 nan 0.000 0.630 253 L N -0.809 120.393 121.223 -0.034 0.000 2.671 253 L HA 0.620 4.960 4.340 0.000 0.000 0.259 253 L C -0.622 176.214 176.870 -0.056 0.000 1.021 253 L CA -0.439 54.381 54.840 -0.032 0.000 0.871 253 L CB 1.321 43.365 42.059 -0.025 0.000 1.472 253 L HN 0.017 nan 8.230 nan 0.000 0.410 254 A N 3.673 126.469 122.820 -0.041 0.000 2.580 254 A HA 0.335 4.655 4.320 0.000 0.000 0.244 254 A C -2.373 175.146 177.584 -0.107 0.000 1.045 254 A CA -0.317 51.690 52.037 -0.051 0.000 0.761 254 A CB -0.879 18.119 19.000 -0.003 0.000 0.962 254 A HN 0.392 nan 8.150 nan 0.000 0.512 255 P HA 0.438 nan 4.420 nan 0.000 0.302 255 P C -0.158 176.947 177.300 -0.326 0.000 1.307 255 P CA -0.299 62.523 63.100 -0.464 0.000 0.754 255 P CB 0.093 31.231 31.700 -0.936 0.000 1.298 256 F N -4.565 115.386 119.950 0.002 0.000 3.018 256 F HA -0.194 4.333 4.527 -0.000 0.000 0.287 256 F C 0.446 176.246 175.800 -0.001 0.000 0.813 256 F CA 0.666 58.666 58.000 0.000 0.000 1.209 256 F CB -2.624 36.376 39.000 -0.001 0.000 1.321 256 F HN 0.212 nan 8.300 nan 0.000 0.477 257 K N 1.180 121.638 120.400 0.096 0.000 2.138 257 K HA 0.584 4.904 4.320 0.000 0.000 0.263 257 K C 0.319 176.947 176.600 0.046 0.000 0.965 257 K CA -0.700 55.627 56.287 0.066 0.000 0.868 257 K CB 1.630 34.151 32.500 0.035 0.000 1.083 257 K HN 0.411 nan 8.250 nan 0.000 0.443 258 Q N 0.648 120.471 119.800 0.038 0.000 2.416 258 Q HA 0.828 5.168 4.340 0.000 0.000 0.279 258 Q C -1.361 174.647 176.000 0.013 0.000 1.101 258 Q CA -1.334 54.479 55.803 0.017 0.000 0.830 258 Q CB 2.175 30.916 28.738 0.006 0.000 1.402 258 Q HN 0.539 nan 8.270 nan 0.000 0.445 259 A N 0.911 123.730 122.820 -0.001 0.000 2.539 259 A HA 0.647 4.967 4.320 0.000 0.000 0.296 259 A C -1.494 176.052 177.584 -0.062 0.000 1.073 259 A CA -0.717 51.330 52.037 0.016 0.000 0.700 259 A CB 2.074 21.128 19.000 0.092 0.000 1.296 259 A HN 0.749 nan 8.150 nan 0.000 0.405 260 E N -0.010 120.162 120.200 -0.047 0.000 2.266 260 E HA 0.711 5.061 4.350 0.000 0.000 0.268 260 E C -1.490 175.088 176.600 -0.037 0.000 0.879 260 E CA -0.412 55.890 56.400 -0.164 0.000 0.762 260 E CB 2.231 31.871 29.700 -0.101 0.000 1.199 260 E HN 0.614 nan 8.360 nan 0.000 0.422 261 F N -1.150 118.780 119.950 -0.034 0.000 2.745 261 F HA 0.526 5.053 4.527 0.000 0.000 0.316 261 F C -1.383 174.391 175.800 -0.043 0.000 1.155 261 F CA -1.268 56.706 58.000 -0.043 0.000 0.937 261 F CB 0.993 39.959 39.000 -0.056 0.000 1.361 261 F HN 0.079 nan 8.300 nan 0.000 0.472 262 D N 1.714 122.302 120.400 0.313 0.000 2.278 262 D HA 0.505 5.145 4.640 0.000 0.000 0.245 262 D C -0.681 175.735 176.300 0.193 0.000 1.052 262 D CA 0.050 54.149 54.000 0.165 0.000 0.834 262 D CB 2.816 43.658 40.800 0.069 0.000 1.194 262 D HN 0.501 nan 8.370 nan 0.000 0.481 263 I N 2.765 123.406 120.570 0.118 0.000 2.359 263 I HA 0.112 4.282 4.170 0.000 0.000 0.284 263 I C -0.473 175.617 176.117 -0.044 0.000 1.018 263 I CA -0.771 60.580 61.300 0.085 0.000 1.173 263 I CB 1.166 39.222 38.000 0.093 0.000 1.326 263 I HN 0.068 nan 8.210 nan 0.000 0.462 264 L N 6.851 128.080 121.223 0.009 0.000 2.331 264 L HA 0.241 4.581 4.340 0.000 0.000 0.278 264 L C -0.119 176.769 176.870 0.030 0.000 1.106 264 L CA -0.394 54.448 54.840 0.003 0.000 0.824 264 L CB -0.149 41.946 42.059 0.061 0.000 1.142 264 L HN 0.380 nan 8.230 nan 0.000 0.443 265 Y N 2.520 122.858 120.300 0.062 0.000 2.865 265 Y HA 0.195 4.745 4.550 0.000 0.000 0.338 265 Y C 1.601 177.536 175.900 0.058 0.000 1.269 265 Y CA 1.758 59.877 58.100 0.031 0.000 1.585 265 Y CB -0.007 38.454 38.460 0.001 0.000 1.224 265 Y HN 0.906 nan 8.280 nan 0.000 0.554 266 G N 2.223 111.152 108.800 0.216 0.000 2.304 266 G HA2 -0.329 3.631 3.960 0.000 0.000 0.252 266 G HA3 -0.329 3.631 3.960 0.000 0.000 0.252 266 G C 1.482 176.567 174.900 0.308 0.000 1.014 266 G CA 0.492 45.738 45.100 0.244 0.000 0.619 266 G HN 0.510 nan 8.290 nan 0.000 0.525 267 K N 0.656 121.202 120.400 0.245 0.000 2.276 267 K HA 0.421 4.741 4.320 0.000 0.000 0.198 267 K C 1.734 178.421 176.600 0.146 0.000 1.052 267 K CA 1.668 58.048 56.287 0.155 0.000 0.984 267 K CB 0.198 32.758 32.500 0.101 0.000 0.836 267 K HN 1.573 nan 8.250 nan 0.000 0.490 268 G N 1.365 110.307 108.800 0.237 0.000 2.464 268 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 268 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 268 G C -0.480 174.544 174.900 0.207 0.000 1.186 268 G CA -0.452 44.791 45.100 0.240 0.000 1.010 268 G HN 0.090 nan 8.290 nan 0.000 0.585 269 I N 1.696 122.408 120.570 0.237 0.000 2.371 269 I HA 0.394 4.564 4.170 0.000 0.000 0.290 269 I C 0.981 177.024 176.117 -0.123 0.000 1.028 269 I CA 0.034 61.274 61.300 -0.101 0.000 1.345 269 I CB 1.567 39.217 38.000 -0.584 0.000 1.407 269 I HN 0.451 nan 8.210 nan 0.000 0.501 270 S N 6.544 122.204 115.700 -0.067 0.000 2.423 270 S HA 0.107 4.577 4.470 0.000 0.000 0.302 270 S C 1.264 175.797 174.600 -0.111 0.000 1.143 270 S CA -0.403 57.762 58.200 -0.059 0.000 1.080 270 S CB 0.080 63.270 63.200 -0.018 0.000 1.081 270 S HN 0.688 nan 8.310 nan 0.000 0.522 271 R N 3.997 124.417 120.500 -0.134 0.000 2.070 271 R HA -0.121 4.219 4.340 0.000 0.000 0.232 271 R C 1.602 177.838 176.300 -0.106 0.000 1.138 271 R CA 2.266 58.278 56.100 -0.148 0.000 0.936 271 R CB -0.338 29.880 30.300 -0.138 0.000 0.839 271 R HN 0.622 nan 8.270 nan 0.000 0.429 272 E N -0.083 120.065 120.200 -0.087 0.000 2.097 272 E HA -0.143 4.207 4.350 0.000 0.000 0.196 272 E C 1.928 178.478 176.600 -0.085 0.000 1.000 272 E CA 1.550 57.902 56.400 -0.080 0.000 0.804 272 E CB -0.648 29.013 29.700 -0.065 0.000 0.740 272 E HN 0.635 nan 8.360 nan 0.000 0.454 273 G N 0.125 108.881 108.800 -0.074 0.000 2.503 273 G HA2 -0.336 3.624 3.960 0.000 0.000 0.221 273 G HA3 -0.336 3.624 3.960 0.000 0.000 0.221 273 G C 1.731 176.596 174.900 -0.058 0.000 1.131 273 G CA 1.279 46.339 45.100 -0.067 0.000 0.756 273 G HN 0.276 nan 8.290 nan 0.000 0.572 274 S N 0.147 115.816 115.700 -0.051 0.000 2.387 274 S HA 0.041 4.511 4.470 0.000 0.000 0.226 274 S C 2.238 176.809 174.600 -0.049 0.000 1.026 274 S CA 0.323 58.503 58.200 -0.033 0.000 0.972 274 S CB -0.123 63.047 63.200 -0.050 0.000 0.814 274 S HN 0.139 nan 8.310 nan 0.000 0.477 275 L N 1.670 122.850 121.223 -0.071 0.000 2.042 275 L HA -0.074 4.266 4.340 0.000 0.000 0.210 275 L C 2.069 178.891 176.870 -0.080 0.000 1.076 275 L CA 1.623 56.417 54.840 -0.076 0.000 0.749 275 L CB -1.397 40.607 42.059 -0.092 0.000 0.893 275 L HN 0.348 nan 8.230 nan 0.000 0.432 276 I N -0.519 119.984 120.570 -0.110 0.000 2.133 276 I HA -0.286 3.884 4.170 0.000 0.000 0.238 276 I C 2.256 178.325 176.117 -0.080 0.000 1.074 276 I CA 1.230 62.438 61.300 -0.153 0.000 1.342 276 I CB -0.472 37.339 38.000 -0.315 0.000 1.053 276 I HN 0.236 nan 8.210 nan 0.000 0.404 277 D N 0.628 120.991 120.400 -0.061 0.000 2.116 277 D HA -0.245 4.395 4.640 0.000 0.000 0.193 277 D C 2.054 178.366 176.300 0.020 0.000 0.998 277 D CA 1.635 55.635 54.000 -0.001 0.000 0.836 277 D CB -0.245 40.560 40.800 0.008 0.000 0.951 277 D HN 0.201 nan 8.370 nan 0.000 0.449 278 M N 0.770 120.375 119.600 0.007 0.000 2.296 278 M HA 0.020 4.500 4.480 0.000 0.000 0.265 278 M C 1.925 178.238 176.300 0.022 0.000 1.064 278 M CA 0.996 56.305 55.300 0.015 0.000 1.109 278 M CB -0.563 32.039 32.600 0.003 0.000 1.396 278 M HN 0.025 nan 8.290 nan 0.000 0.430 279 G N -0.796 108.013 108.800 0.014 0.000 2.453 279 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 279 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 279 G C 1.438 176.384 174.900 0.078 0.000 1.201 279 G CA 1.327 46.449 45.100 0.037 0.000 0.784 279 G HN 0.493 nan 8.290 nan 0.000 0.545 280 V N -0.774 119.196 119.914 0.094 0.000 2.490 280 V HA -0.052 4.068 4.120 0.000 0.000 0.250 280 V C 1.501 177.646 176.094 0.086 0.000 1.061 280 V CA 2.388 64.760 62.300 0.120 0.000 1.064 280 V CB -0.455 31.469 31.823 0.168 0.000 0.670 280 V HN 0.212 nan 8.190 nan 0.000 0.461 281 D N 0.244 120.685 120.400 0.067 0.000 2.344 281 D HA 0.081 4.721 4.640 0.000 0.000 0.242 281 D C 1.045 177.373 176.300 0.047 0.000 1.159 281 D CA 0.413 54.444 54.000 0.053 0.000 0.859 281 D CB 0.360 41.186 40.800 0.044 0.000 0.925 281 D HN 0.611 nan 8.370 nan 0.000 0.510 282 Q N -1.425 118.408 119.800 0.054 0.000 1.988 282 Q HA 0.161 4.501 4.340 0.000 0.000 0.199 282 Q C 1.104 177.138 176.000 0.058 0.000 0.767 282 Q CA 0.072 55.905 55.803 0.050 0.000 0.966 282 Q CB 1.219 29.985 28.738 0.047 0.000 1.219 282 Q HN 0.249 nan 8.270 nan 0.000 0.432 283 G N 1.552 110.392 108.800 0.066 0.000 2.155 283 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 283 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 283 G C 0.759 175.711 174.900 0.086 0.000 0.983 283 G CA 0.748 45.887 45.100 0.066 0.000 0.676 283 G HN 0.378 nan 8.290 nan 0.000 0.528 284 L N -0.714 120.580 121.223 0.117 0.000 2.529 284 L HA 0.447 4.787 4.340 0.000 0.000 0.223 284 L C 1.001 178.038 176.870 0.279 0.000 1.113 284 L CA 0.484 55.435 54.840 0.185 0.000 0.861 284 L CB 0.194 42.369 42.059 0.194 0.000 1.012 284 L HN 0.258 nan 8.230 nan 0.000 0.461 285 I N 0.282 120.980 120.570 0.214 0.000 2.512 285 I HA 0.284 4.454 4.170 0.000 0.000 0.287 285 I C -0.461 175.776 176.117 0.200 0.000 1.069 285 I CA -0.749 60.703 61.300 0.253 0.000 1.056 285 I CB 1.806 39.944 38.000 0.230 0.000 1.229 285 I HN -0.036 nan 8.210 nan 0.000 0.429 286 R N 4.088 124.690 120.500 0.171 0.000 2.490 286 R HA 0.614 4.954 4.340 0.000 0.000 0.278 286 R C -0.093 176.272 176.300 0.107 0.000 1.069 286 R CA -0.593 55.573 56.100 0.110 0.000 1.080 286 R CB 0.694 31.030 30.300 0.059 0.000 1.030 286 R HN 0.640 nan 8.270 nan 0.000 0.491 287 K N 0.253 120.675 120.400 0.037 0.000 2.572 287 K HA 0.303 4.623 4.320 0.000 0.000 0.244 287 K C -0.285 176.279 176.600 -0.059 0.000 0.965 287 K CA -0.776 55.463 56.287 -0.079 0.000 0.943 287 K CB 0.763 33.208 32.500 -0.092 0.000 1.154 287 K HN 0.675 nan 8.250 nan 0.000 0.447 288 S N 0.585 116.266 115.700 -0.033 0.000 2.514 288 S HA 0.551 5.021 4.470 0.000 0.000 0.179 288 S C 0.735 175.363 174.600 0.048 0.000 1.409 288 S CA -0.391 57.809 58.200 0.001 0.000 1.138 288 S CB -0.411 62.783 63.200 -0.010 0.000 1.217 288 S HN 2.190 nan 8.310 nan 0.000 0.493 289 G N 0.730 109.522 108.800 -0.013 0.000 2.883 289 G HA2 0.231 4.191 3.960 0.000 0.000 0.219 289 G HA3 0.231 4.191 3.960 0.000 0.000 0.219 289 G C 0.808 175.695 174.900 -0.022 0.000 0.908 289 G CA -0.157 44.942 45.100 -0.002 0.000 0.978 289 G HN 1.988 nan 8.290 nan 0.000 0.365 290 A N 0.460 123.168 122.820 -0.187 0.000 4.320 290 A HA -0.262 4.058 4.320 0.000 0.000 0.253 290 A C 1.071 178.366 177.584 -0.481 0.000 0.699 290 A CA 2.332 54.182 52.037 -0.312 0.000 1.188 290 A CB -1.935 16.899 19.000 -0.277 0.000 1.126 290 A HN 1.993 nan 8.150 nan 0.000 0.699 291 W N -0.912 120.201 121.300 -0.312 0.000 2.272 291 W HA 0.601 5.261 4.660 0.000 0.000 0.318 291 W C -0.029 176.232 176.519 -0.430 0.000 1.255 291 W CA -0.147 57.044 57.345 -0.257 0.000 1.200 291 W CB 0.303 29.682 29.460 -0.135 0.000 1.170 291 W HN 0.201 nan 8.180 nan 0.000 0.549 292 F N 2.547 122.629 119.950 0.221 0.000 2.382 292 F HA 0.315 4.842 4.527 -0.000 0.000 0.361 292 F C 0.628 176.504 175.800 0.126 0.000 1.109 292 F CA -1.024 57.052 58.000 0.126 0.000 1.031 292 F CB 0.931 39.963 39.000 0.053 0.000 1.234 292 F HN 0.081 nan 8.300 nan 0.000 0.445 293 T N 1.117 115.819 114.554 0.246 0.000 2.895 293 T HA 0.541 4.891 4.350 0.000 0.000 0.283 293 T C -1.475 173.350 174.700 0.209 0.000 1.014 293 T CA -0.577 61.619 62.100 0.161 0.000 1.037 293 T CB 1.523 70.429 68.868 0.063 0.000 1.006 293 T HN 0.402 nan 8.240 nan 0.000 0.468 294 Y N 2.186 122.503 120.300 0.028 0.000 2.327 294 Y HA 0.395 4.945 4.550 0.000 0.000 0.325 294 Y C 0.223 176.137 175.900 0.023 0.000 0.999 294 Y CA -1.109 57.013 58.100 0.036 0.000 1.195 294 Y CB 1.032 39.518 38.460 0.043 0.000 1.132 294 Y HN 1.092 nan 8.280 nan 0.000 0.455 295 E N 4.878 124.778 120.200 -0.501 0.000 2.131 295 E HA -0.229 4.121 4.350 0.000 0.000 0.166 295 E C 0.820 177.249 176.600 -0.286 0.000 1.514 295 E CA 1.550 57.666 56.400 -0.474 0.000 0.646 295 E CB -1.014 28.231 29.700 -0.758 0.000 1.051 295 E HN 1.291 nan 8.360 nan 0.000 0.315 296 G N 1.674 110.381 108.800 -0.154 0.000 3.355 296 G HA2 -0.333 3.627 3.960 0.000 0.000 0.247 296 G HA3 -0.333 3.627 3.960 0.000 0.000 0.247 296 G C 0.006 174.869 174.900 -0.063 0.000 1.818 296 G CA 0.039 45.082 45.100 -0.096 0.000 1.309 296 G HN 0.710 nan 8.290 nan 0.000 0.546 297 E N 2.281 122.460 120.200 -0.034 0.000 2.455 297 E HA 0.386 4.736 4.350 0.000 0.000 0.259 297 E C 0.462 177.050 176.600 -0.020 0.000 1.245 297 E CA 0.449 56.840 56.400 -0.015 0.000 1.013 297 E CB 0.070 29.788 29.700 0.031 0.000 0.978 297 E HN 0.892 nan 8.360 nan 0.000 0.479 298 Q N 0.301 120.073 119.800 -0.048 0.000 2.235 298 Q HA 0.233 4.573 4.340 0.000 0.000 0.256 298 Q C -0.133 175.702 176.000 -0.275 0.000 0.951 298 Q CA -0.869 54.911 55.803 -0.038 0.000 0.890 298 Q CB 1.329 30.104 28.738 0.061 0.000 1.279 298 Q HN 0.458 nan 8.270 nan 0.000 0.444 299 L N 0.919 121.983 121.223 -0.265 0.000 2.221 299 L HA 0.431 4.771 4.340 0.000 0.000 0.202 299 L C 0.903 177.551 176.870 -0.369 0.000 1.074 299 L CA 1.707 56.115 54.840 -0.720 0.000 0.795 299 L CB -0.476 41.441 42.059 -0.236 0.000 0.960 299 L HN 1.002 nan 8.230 nan 0.000 0.458 300 G N -1.233 107.589 108.800 0.036 0.000 2.328 300 G HA2 0.181 4.141 3.960 0.000 0.000 0.299 300 G HA3 0.181 4.141 3.960 0.000 0.000 0.299 300 G C -1.564 173.332 174.900 -0.007 0.000 1.435 300 G CA -0.725 44.414 45.100 0.066 0.000 0.865 300 G HN -0.090 nan 8.290 nan 0.000 0.601 301 Q N 0.249 119.811 119.800 -0.397 0.000 2.430 301 Q HA 0.535 4.875 4.340 0.000 0.000 0.245 301 Q C 0.219 176.046 176.000 -0.287 0.000 1.021 301 Q CA 0.333 55.687 55.803 -0.748 0.000 0.867 301 Q CB 0.620 28.504 28.738 -1.423 0.000 1.210 301 Q HN 2.364 nan 8.270 nan 0.000 0.487 302 G N 3.415 112.183 108.800 -0.053 0.000 3.355 302 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 302 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 302 G C -0.005 175.064 174.900 0.282 0.000 1.097 302 G CA -0.131 45.030 45.100 0.102 0.000 0.881 302 G HN 0.749 nan 8.290 nan 0.000 0.550 303 K N 0.535 121.188 120.400 0.422 0.000 2.144 303 K HA -0.233 4.087 4.320 0.000 0.000 0.209 303 K C 2.123 178.694 176.600 -0.048 0.000 1.047 303 K CA 2.309 58.606 56.287 0.016 0.000 0.927 303 K CB -0.025 32.478 32.500 0.006 0.000 0.716 303 K HN 0.538 nan 8.250 nan 0.000 0.454 304 E N 0.641 120.852 120.200 0.018 0.000 2.051 304 E HA -0.158 4.192 4.350 0.000 0.000 0.192 304 E C 1.845 178.454 176.600 0.015 0.000 0.991 304 E CA 0.918 57.323 56.400 0.007 0.000 0.799 304 E CB -0.399 29.311 29.700 0.017 0.000 0.748 304 E HN 0.408 nan 8.360 nan 0.000 0.449 305 N N 0.852 119.570 118.700 0.030 0.000 2.084 305 N HA -0.128 4.612 4.740 0.000 0.000 0.190 305 N C 1.828 177.393 175.510 0.090 0.000 1.030 305 N CA 1.391 54.472 53.050 0.052 0.000 0.849 305 N CB -0.247 38.255 38.487 0.025 0.000 1.012 305 N HN 0.116 nan 8.380 nan 0.000 0.423 306 A N 1.893 124.748 122.820 0.058 0.000 1.892 306 A HA -0.227 4.093 4.320 0.000 0.000 0.218 306 A C 2.275 179.877 177.584 0.030 0.000 1.188 306 A CA 1.730 53.779 52.037 0.019 0.000 0.631 306 A CB -0.692 18.153 19.000 -0.258 0.000 0.822 306 A HN 0.333 nan 8.150 nan 0.000 0.447 307 R N -0.457 120.018 120.500 -0.040 0.000 2.088 307 R HA -0.235 4.105 4.340 0.000 0.000 0.232 307 R C 2.311 178.622 176.300 0.019 0.000 1.136 307 R CA 2.486 58.568 56.100 -0.031 0.000 0.926 307 R CB -1.052 29.225 30.300 -0.040 0.000 0.837 307 R HN 0.607 nan 8.270 nan 0.000 0.429 308 N N 0.698 119.420 118.700 0.036 0.000 2.091 308 N HA -0.271 4.469 4.740 0.000 0.000 0.193 308 N C 1.750 177.289 175.510 0.049 0.000 1.021 308 N CA 1.780 54.852 53.050 0.037 0.000 0.862 308 N CB -0.951 37.564 38.487 0.047 0.000 1.018 308 N HN 0.414 nan 8.380 nan 0.000 0.429 309 F N 0.837 120.779 119.950 -0.013 0.000 2.043 309 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 309 F C 2.078 177.869 175.800 -0.016 0.000 1.121 309 F CA 1.700 59.700 58.000 0.001 0.000 1.199 309 F CB -0.433 38.579 39.000 0.021 0.000 0.968 309 F HN 0.212 nan 8.300 nan 0.000 0.478 310 L N -0.292 120.953 121.223 0.037 0.000 2.131 310 L HA -0.140 4.200 4.340 0.000 0.000 0.210 310 L C 2.554 179.341 176.870 -0.138 0.000 1.092 310 L CA 1.270 56.065 54.840 -0.075 0.000 0.759 310 L CB -1.321 40.744 42.059 0.010 0.000 0.903 310 L HN 0.227 nan 8.230 nan 0.000 0.435 311 V N 0.368 120.221 119.914 -0.102 0.000 2.548 311 V HA -0.204 3.916 4.120 0.000 0.000 0.249 311 V C 2.231 178.257 176.094 -0.114 0.000 1.055 311 V CA 1.891 64.138 62.300 -0.089 0.000 1.065 311 V CB -0.219 31.572 31.823 -0.054 0.000 0.681 311 V HN 0.774 nan 8.190 nan 0.000 0.462 312 E N -1.255 118.848 120.200 -0.161 0.000 2.452 312 E HA 0.052 4.402 4.350 0.000 0.000 0.197 312 E C 0.407 176.874 176.600 -0.221 0.000 1.022 312 E CA 0.095 56.399 56.400 -0.160 0.000 0.890 312 E CB -0.105 29.515 29.700 -0.133 0.000 0.918 312 E HN 0.512 nan 8.360 nan 0.000 0.496 313 N N 1.147 119.648 118.700 -0.332 0.000 2.635 313 N HA 0.234 4.974 4.740 0.000 0.000 0.307 313 N C 0.652 176.034 175.510 -0.214 0.000 1.433 313 N CA 0.457 53.296 53.050 -0.351 0.000 0.973 313 N CB 1.200 39.255 38.487 -0.719 0.000 1.304 313 N HN 0.206 nan 8.380 nan 0.000 0.507 314 A N 1.783 124.516 122.820 -0.146 0.000 1.923 314 A HA -0.343 3.977 4.320 0.000 0.000 0.222 314 A C 1.992 179.530 177.584 -0.076 0.000 1.258 314 A CA 2.413 54.391 52.037 -0.098 0.000 0.670 314 A CB -0.566 18.389 19.000 -0.075 0.000 0.834 314 A HN 0.582 nan 8.150 nan 0.000 0.470 315 D N 0.110 120.472 120.400 -0.064 0.000 2.269 315 D HA -0.240 4.400 4.640 0.000 0.000 0.191 315 D C 2.011 178.300 176.300 -0.020 0.000 1.007 315 D CA 2.543 56.524 54.000 -0.032 0.000 0.855 315 D CB -1.437 39.352 40.800 -0.018 0.000 0.979 315 D HN 0.708 nan 8.370 nan 0.000 0.452 316 V N 1.459 121.367 119.914 -0.011 0.000 2.332 316 V HA -0.175 3.945 4.120 0.000 0.000 0.248 316 V C 2.708 178.768 176.094 -0.057 0.000 1.055 316 V CA 3.041 65.351 62.300 0.017 0.000 1.038 316 V CB -0.998 30.895 31.823 0.116 0.000 0.651 316 V HN 0.425 nan 8.190 nan 0.000 0.450 317 A N 0.080 122.858 122.820 -0.070 0.000 1.884 317 A HA -0.330 3.990 4.320 0.000 0.000 0.219 317 A C 1.943 179.477 177.584 -0.082 0.000 1.197 317 A CA 2.519 54.504 52.037 -0.087 0.000 0.637 317 A CB -1.185 17.764 19.000 -0.084 0.000 0.827 317 A HN 0.655 nan 8.150 nan 0.000 0.450 318 D N -0.939 119.425 120.400 -0.060 0.000 2.149 318 D HA -0.142 4.498 4.640 0.000 0.000 0.198 318 D C 1.866 178.145 176.300 -0.035 0.000 0.990 318 D CA 1.370 55.343 54.000 -0.045 0.000 0.839 318 D CB -0.364 40.416 40.800 -0.032 0.000 0.948 318 D HN 0.749 nan 8.370 nan 0.000 0.460 319 E N 0.214 120.397 120.200 -0.028 0.000 2.058 319 E HA -0.161 4.189 4.350 0.000 0.000 0.194 319 E C 2.199 178.787 176.600 -0.020 0.000 0.997 319 E CA 0.786 57.189 56.400 0.004 0.000 0.801 319 E CB -0.057 29.676 29.700 0.055 0.000 0.746 319 E HN 0.253 nan 8.360 nan 0.000 0.450 320 I N 0.744 121.242 120.570 -0.120 0.000 2.226 320 I HA -0.249 3.921 4.170 0.000 0.000 0.245 320 I C 2.673 178.752 176.117 -0.063 0.000 1.100 320 I CA 1.373 62.585 61.300 -0.146 0.000 1.374 320 I CB -0.475 37.358 38.000 -0.277 0.000 1.057 320 I HN 0.276 nan 8.210 nan 0.000 0.413 321 E N 1.850 122.013 120.200 -0.063 0.000 2.058 321 E HA -0.316 4.034 4.350 0.000 0.000 0.194 321 E C 2.266 178.852 176.600 -0.023 0.000 0.997 321 E CA 1.779 58.152 56.400 -0.045 0.000 0.801 321 E CB -0.061 29.609 29.700 -0.051 0.000 0.746 321 E HN 0.354 nan 8.360 nan 0.000 0.450 322 K N 0.714 121.105 120.400 -0.014 0.000 2.063 322 K HA -0.212 4.108 4.320 0.000 0.000 0.208 322 K C 1.960 178.568 176.600 0.014 0.000 1.048 322 K CA 1.819 58.106 56.287 0.001 0.000 0.928 322 K CB -0.038 32.467 32.500 0.008 0.000 0.713 322 K HN 0.013 nan 8.250 nan 0.000 0.442 323 K N 0.339 120.756 120.400 0.028 0.000 2.211 323 K HA -0.052 4.268 4.320 0.000 0.000 0.203 323 K C 2.072 178.694 176.600 0.036 0.000 1.050 323 K CA 1.307 57.621 56.287 0.046 0.000 0.945 323 K CB -0.050 32.503 32.500 0.088 0.000 0.732 323 K HN 0.274 nan 8.250 nan 0.000 0.451 324 I N 0.991 121.575 120.570 0.023 0.000 2.500 324 I HA -0.185 3.985 4.170 0.000 0.000 0.252 324 I C 1.873 177.997 176.117 0.012 0.000 1.142 324 I CA 1.031 62.342 61.300 0.018 0.000 1.451 324 I CB -0.092 37.912 38.000 0.007 0.000 1.093 324 I HN 0.062 nan 8.210 nan 0.000 0.430 325 K N 0.583 120.987 120.400 0.006 0.000 2.288 325 K HA -0.148 4.172 4.320 0.000 0.000 0.201 325 K C 1.915 178.520 176.600 0.008 0.000 1.048 325 K CA 0.776 57.065 56.287 0.003 0.000 0.956 325 K CB 0.027 32.525 32.500 -0.003 0.000 0.746 325 K HN 0.320 nan 8.250 nan 0.000 0.461 326 E N 1.300 121.508 120.200 0.014 0.000 2.250 326 E HA -0.106 4.244 4.350 0.000 0.000 0.192 326 E C 1.785 178.396 176.600 0.018 0.000 0.986 326 E CA 0.603 57.013 56.400 0.016 0.000 0.849 326 E CB 0.327 30.040 29.700 0.021 0.000 0.797 326 E HN 0.067 nan 8.360 nan 0.000 0.482 327 K N -0.006 120.406 120.400 0.021 0.000 2.400 327 K HA 0.036 4.356 4.320 0.000 0.000 0.194 327 K C 1.505 178.116 176.600 0.018 0.000 1.033 327 K CA 0.285 56.585 56.287 0.022 0.000 1.021 327 K CB 0.406 32.923 32.500 0.028 0.000 0.808 327 K HN 0.157 nan 8.250 nan 0.000 0.505 328 L N -1.913 119.319 121.223 0.015 0.000 2.664 328 L HA 0.388 4.728 4.340 0.000 0.000 0.198 328 L C 0.767 177.642 176.870 0.010 0.000 1.057 328 L CA 0.041 54.888 54.840 0.013 0.000 0.871 328 L CB 1.067 43.133 42.059 0.012 0.000 1.364 328 L HN 0.206 nan 8.230 nan 0.000 0.483 329 G N 0.000 108.804 108.800 0.007 0.000 5.446 329 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 329 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 329 G CA 0.000 45.103 45.100 0.005 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925