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 1jhq_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHALLRDIPA PDAEAMARTQ QHIDGLLKPP GSLGRLETLA VQLAGMPGLN DATA SEQUENCE GTPQVGEKAV LVMCADHGVW DEGVAVSPKI VTAIQAANMT RGTTGVCVLA DATA SEQUENCE AQAGAKVHVI DVGIDAEPIP GVVNMRVARG CGNIAVGPAM SRLQAEALLL DATA SEQUENCE EVSRYTcDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARcGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA SNIVLP 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.009 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 4 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 5 H N -0.229 118.838 119.070 -0.006 0.000 2.462 5 H HA 0.537 5.094 4.556 0.001 0.000 0.292 5 H C 1.890 177.215 175.328 -0.006 0.000 1.049 5 H CA 2.282 58.328 56.048 -0.004 0.000 1.334 5 H CB -0.471 29.291 29.762 -0.001 0.000 1.404 5 H HN 0.613 nan 8.280 nan 0.000 0.544 6 A N 0.845 123.660 122.820 -0.008 0.000 1.845 6 A HA 0.045 4.366 4.320 0.001 0.000 0.215 6 A C 2.603 180.178 177.584 -0.014 0.000 1.195 6 A CA 1.865 53.897 52.037 -0.010 0.000 0.616 6 A CB -0.956 18.038 19.000 -0.011 0.000 0.832 6 A HN 0.786 nan 8.150 nan 0.000 0.443 7 L N 0.050 121.262 121.223 -0.018 0.000 1.978 7 L HA -0.234 4.106 4.340 0.001 0.000 0.218 7 L C 2.302 179.156 176.870 -0.027 0.000 1.075 7 L CA 2.395 57.219 54.840 -0.027 0.000 0.767 7 L CB -0.596 41.445 42.059 -0.030 0.000 0.890 7 L HN 0.424 nan 8.230 nan 0.000 0.434 8 L N -0.613 120.598 121.223 -0.020 0.000 2.083 8 L HA -0.190 4.150 4.340 0.001 0.000 0.209 8 L C 2.880 179.744 176.870 -0.009 0.000 1.083 8 L CA 1.725 56.556 54.840 -0.016 0.000 0.752 8 L CB -0.802 41.251 42.059 -0.009 0.000 0.899 8 L HN 0.424 nan 8.230 nan 0.000 0.433 9 R N 0.512 121.007 120.500 -0.007 0.000 2.096 9 R HA -0.170 4.170 4.340 0.001 0.000 0.235 9 R C 1.024 177.322 176.300 -0.002 0.000 1.127 9 R CA 1.808 57.906 56.100 -0.002 0.000 0.968 9 R CB -0.155 30.144 30.300 -0.002 0.000 0.861 9 R HN 0.310 nan 8.270 nan 0.000 0.440 10 D N 0.581 120.975 120.400 -0.010 0.000 2.336 10 D HA 0.076 4.717 4.640 0.001 0.000 0.229 10 D C 0.156 176.447 176.300 -0.015 0.000 1.061 10 D CA 0.280 54.273 54.000 -0.011 0.000 0.875 10 D CB 0.007 40.797 40.800 -0.018 0.000 0.904 10 D HN 0.285 nan 8.370 nan 0.000 0.525 11 I N 3.338 123.901 120.570 -0.013 0.000 2.587 11 I HA 0.036 4.206 4.170 0.001 0.000 0.284 11 I C -1.768 174.372 176.117 0.039 0.000 1.134 11 I CA -1.402 59.889 61.300 -0.015 0.000 1.410 11 I CB 0.463 38.462 38.000 -0.002 0.000 1.392 11 I HN -0.218 nan 8.210 nan 0.000 0.545 12 P HA 0.207 nan 4.420 nan 0.000 0.274 12 P C -0.624 176.787 177.300 0.185 0.000 1.231 12 P CA -0.437 62.725 63.100 0.102 0.000 0.790 12 P CB 0.858 32.618 31.700 0.099 0.000 0.951 13 A N 3.861 126.748 122.820 0.112 0.000 2.287 13 A HA 0.598 4.918 4.320 0.001 0.000 0.273 13 A C -2.126 175.499 177.584 0.069 0.000 1.091 13 A CA -1.328 50.758 52.037 0.081 0.000 0.817 13 A CB -1.226 17.796 19.000 0.037 0.000 1.069 13 A HN 0.427 nan 8.150 nan 0.000 0.492 14 P HA 0.166 nan 4.420 nan 0.000 0.274 14 P C -0.975 176.319 177.300 -0.011 0.000 1.231 14 P CA -0.200 62.873 63.100 -0.045 0.000 0.790 14 P CB 0.444 32.068 31.700 -0.127 0.000 0.951 15 D N 1.494 121.892 120.400 -0.004 0.000 2.453 15 D HA 0.218 4.858 4.640 0.001 0.000 0.223 15 D C 1.150 177.446 176.300 -0.006 0.000 1.183 15 D CA -0.240 53.762 54.000 0.003 0.000 0.933 15 D CB 0.364 41.170 40.800 0.011 0.000 1.038 15 D HN 0.263 nan 8.370 nan 0.000 0.513 16 A N 4.214 127.031 122.820 -0.005 0.000 1.972 16 A HA -0.177 4.143 4.320 0.001 0.000 0.219 16 A C 1.943 179.529 177.584 0.003 0.000 1.169 16 A CA 0.977 53.011 52.037 -0.005 0.000 0.635 16 A CB -0.268 18.730 19.000 -0.004 0.000 0.810 16 A HN 0.598 nan 8.150 nan 0.000 0.446 17 E N 0.477 120.681 120.200 0.006 0.000 2.031 17 E HA -0.166 4.184 4.350 0.001 0.000 0.193 17 E C 2.249 178.858 176.600 0.014 0.000 0.994 17 E CA 1.384 57.790 56.400 0.011 0.000 0.800 17 E CB -0.378 29.329 29.700 0.012 0.000 0.752 17 E HN 0.464 nan 8.360 nan 0.000 0.447 18 A N 0.924 123.749 122.820 0.009 0.000 1.940 18 A HA -0.179 4.141 4.320 0.001 0.000 0.219 18 A C 2.376 179.964 177.584 0.007 0.000 1.176 18 A CA 1.982 54.023 52.037 0.006 0.000 0.631 18 A CB -0.569 18.427 19.000 -0.008 0.000 0.814 18 A HN 0.311 nan 8.150 nan 0.000 0.446 19 M N -0.530 119.070 119.600 -0.000 0.000 2.117 19 M HA -0.125 4.356 4.480 0.001 0.000 0.262 19 M C 2.510 178.828 176.300 0.029 0.000 1.065 19 M CA 1.423 56.725 55.300 0.003 0.000 1.114 19 M CB -0.413 32.182 32.600 -0.009 0.000 1.361 19 M HN 0.461 nan 8.290 nan 0.000 0.408 20 A N 0.449 123.286 122.820 0.027 0.000 1.902 20 A HA -0.149 4.171 4.320 0.001 0.000 0.217 20 A C 2.189 179.808 177.584 0.057 0.000 1.181 20 A CA 1.556 53.614 52.037 0.036 0.000 0.623 20 A CB -0.609 18.406 19.000 0.025 0.000 0.818 20 A HN 0.410 nan 8.150 nan 0.000 0.443 21 R N -1.295 119.242 120.500 0.061 0.000 2.096 21 R HA -0.091 4.250 4.340 0.001 0.000 0.235 21 R C 2.309 178.701 176.300 0.155 0.000 1.127 21 R CA 1.719 57.871 56.100 0.086 0.000 0.968 21 R CB -0.609 29.733 30.300 0.070 0.000 0.861 21 R HN 0.517 nan 8.270 nan 0.000 0.440 22 T N 0.502 115.155 114.554 0.165 0.000 2.708 22 T HA -0.195 4.155 4.350 0.001 0.000 0.266 22 T C 1.690 176.568 174.700 0.296 0.000 1.037 22 T CA 1.533 63.820 62.100 0.311 0.000 1.146 22 T CB -0.111 68.829 68.868 0.120 0.000 0.865 22 T HN 0.180 nan 8.240 nan 0.000 0.435 23 Q N 1.179 121.072 119.800 0.156 0.000 2.061 23 Q HA -0.149 4.191 4.340 0.001 0.000 0.204 23 Q C 2.486 178.542 176.000 0.092 0.000 0.984 23 Q CA 2.763 58.633 55.803 0.110 0.000 0.846 23 Q CB -0.813 27.963 28.738 0.064 0.000 0.902 23 Q HN 0.643 nan 8.270 nan 0.000 0.421 24 Q N -0.001 119.853 119.800 0.090 0.000 2.084 24 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 24 Q C 2.069 178.100 176.000 0.052 0.000 0.978 24 Q CA 1.865 57.703 55.803 0.059 0.000 0.844 24 Q CB -1.373 27.400 28.738 0.058 0.000 0.898 24 Q HN 0.815 nan 8.270 nan 0.000 0.426 25 H N -0.325 118.735 119.070 -0.017 0.000 2.353 25 H HA 0.002 4.558 4.556 0.001 0.000 0.300 25 H C 2.147 177.376 175.328 -0.165 0.000 1.090 25 H CA 1.547 57.516 56.048 -0.131 0.000 1.327 25 H CB 0.024 29.640 29.762 -0.243 0.000 1.383 25 H HN 0.522 nan 8.280 nan 0.000 0.508 26 I N 1.038 121.563 120.570 -0.075 0.000 2.179 26 I HA -0.268 3.903 4.170 0.001 0.000 0.242 26 I C 2.061 178.106 176.117 -0.120 0.000 1.088 26 I CA 1.397 62.640 61.300 -0.095 0.000 1.357 26 I CB -0.263 37.790 38.000 0.088 0.000 1.051 26 I HN 0.188 nan 8.210 nan 0.000 0.409 27 D N 0.841 121.202 120.400 -0.065 0.000 2.221 27 D HA -0.135 4.506 4.640 0.001 0.000 0.204 27 D C 2.066 178.309 176.300 -0.095 0.000 0.982 27 D CA 1.462 55.427 54.000 -0.058 0.000 0.857 27 D CB -0.404 40.380 40.800 -0.026 0.000 0.934 27 D HN 0.431 nan 8.370 nan 0.000 0.475 28 G N -0.253 108.457 108.800 -0.150 0.000 2.920 28 G HA2 0.051 4.012 3.960 0.001 0.000 0.208 28 G HA3 0.051 4.012 3.960 0.001 0.000 0.208 28 G C 0.622 175.404 174.900 -0.197 0.000 1.159 28 G CA -0.226 44.779 45.100 -0.159 0.000 0.784 28 G HN 0.051 nan 8.290 nan 0.000 0.535 29 L N 0.154 121.238 121.223 -0.231 0.000 2.472 29 L HA 0.234 4.574 4.340 0.001 0.000 0.260 29 L C 0.829 177.627 176.870 -0.121 0.000 1.209 29 L CA -0.972 53.742 54.840 -0.210 0.000 0.817 29 L CB 0.537 42.463 42.059 -0.220 0.000 1.106 29 L HN -0.079 nan 8.230 nan 0.000 0.479 30 L N 3.198 124.363 121.223 -0.097 0.000 2.679 30 L HA 0.066 4.406 4.340 0.001 0.000 0.241 30 L C 0.280 177.121 176.870 -0.048 0.000 1.441 30 L CA 0.604 55.406 54.840 -0.063 0.000 1.181 30 L CB -1.945 40.082 42.059 -0.052 0.000 1.451 30 L HN 0.739 nan 8.230 nan 0.000 0.446 31 K N 0.423 120.795 120.400 -0.047 0.000 2.642 31 K HA 0.562 4.882 4.320 0.001 0.000 0.290 31 K C -3.130 173.452 176.600 -0.031 0.000 1.006 31 K CA -1.662 54.605 56.287 -0.033 0.000 0.869 31 K CB 0.678 33.160 32.500 -0.031 0.000 1.499 31 K HN -0.278 nan 8.250 nan 0.000 0.403 32 P HA 0.194 nan 4.420 nan 0.000 0.271 32 P C -2.515 174.774 177.300 -0.018 0.000 1.220 32 P CA -1.012 62.077 63.100 -0.018 0.000 0.768 32 P CB -0.292 31.401 31.700 -0.012 0.000 0.848 33 P HA -0.011 nan 4.420 nan 0.000 0.262 33 P C 1.141 178.437 177.300 -0.007 0.000 1.182 33 P CA 1.219 64.309 63.100 -0.016 0.000 0.761 33 P CB 0.031 31.721 31.700 -0.016 0.000 0.795 34 G N 2.732 111.530 108.800 -0.003 0.000 2.189 34 G HA2 -0.344 3.616 3.960 0.001 0.000 0.267 34 G HA3 -0.344 3.616 3.960 0.001 0.000 0.267 34 G C 1.234 176.138 174.900 0.007 0.000 0.975 34 G CA 0.725 45.829 45.100 0.006 0.000 0.644 34 G HN 0.598 nan 8.290 nan 0.000 0.537 35 S N -0.519 115.182 115.700 0.001 0.000 2.442 35 S HA 0.138 4.608 4.470 0.001 0.000 0.236 35 S C 1.941 176.545 174.600 0.006 0.000 1.007 35 S CA 1.262 59.463 58.200 0.002 0.000 0.965 35 S CB -0.116 63.082 63.200 -0.003 0.000 0.773 35 S HN 0.504 nan 8.310 nan 0.000 0.504 36 L N 1.549 122.777 121.223 0.009 0.000 2.629 36 L HA 0.281 4.621 4.340 0.001 0.000 0.230 36 L C 1.925 178.808 176.870 0.022 0.000 1.151 36 L CA 0.034 54.882 54.840 0.013 0.000 0.924 36 L CB -1.117 40.949 42.059 0.012 0.000 1.137 36 L HN 0.570 nan 8.230 nan 0.000 0.457 37 G N 1.376 110.191 108.800 0.026 0.000 2.698 37 G HA2 -0.446 3.515 3.960 0.001 0.000 0.346 37 G HA3 -0.446 3.515 3.960 0.001 0.000 0.346 37 G C 1.063 175.996 174.900 0.054 0.000 1.287 37 G CA 0.867 45.990 45.100 0.038 0.000 0.990 37 G HN 0.419 nan 8.290 nan 0.000 0.545 38 R N -0.331 120.216 120.500 0.079 0.000 2.200 38 R HA -0.002 4.339 4.340 0.001 0.000 0.234 38 R C 2.641 178.984 176.300 0.072 0.000 1.127 38 R CA 1.256 57.431 56.100 0.125 0.000 0.989 38 R CB -0.366 30.086 30.300 0.253 0.000 0.869 38 R HN 0.320 nan 8.270 nan 0.000 0.459 39 L N 1.400 122.635 121.223 0.019 0.000 2.141 39 L HA -0.115 4.226 4.340 0.001 0.000 0.209 39 L C 1.810 178.696 176.870 0.026 0.000 1.094 39 L CA 1.704 56.536 54.840 -0.015 0.000 0.763 39 L CB -0.204 41.846 42.059 -0.014 0.000 0.908 39 L HN 0.133 nan 8.230 nan 0.000 0.437 40 E N -1.726 118.500 120.200 0.043 0.000 2.046 40 E HA -0.164 4.186 4.350 0.001 0.000 0.190 40 E C 1.957 178.593 176.600 0.060 0.000 0.982 40 E CA 1.565 58.001 56.400 0.060 0.000 0.800 40 E CB -0.284 29.447 29.700 0.052 0.000 0.756 40 E HN 0.404 nan 8.360 nan 0.000 0.449 41 T N 1.987 116.576 114.554 0.058 0.000 2.684 41 T HA -0.156 4.194 4.350 0.001 0.000 0.267 41 T C 1.839 176.574 174.700 0.057 0.000 1.036 41 T CA 0.949 63.084 62.100 0.058 0.000 1.148 41 T CB -0.272 68.642 68.868 0.077 0.000 0.863 41 T HN 0.012 nan 8.240 nan 0.000 0.436 42 L N 1.603 122.867 121.223 0.069 0.000 1.989 42 L HA 0.005 4.346 4.340 0.001 0.000 0.211 42 L C 2.637 179.518 176.870 0.018 0.000 1.071 42 L CA 2.124 57.000 54.840 0.060 0.000 0.749 42 L CB -1.283 40.790 42.059 0.024 0.000 0.890 42 L HN 0.234 nan 8.230 nan 0.000 0.431 43 A N -1.127 121.700 122.820 0.012 0.000 1.917 43 A HA -0.198 4.122 4.320 0.001 0.000 0.219 43 A C 2.287 179.831 177.584 -0.067 0.000 1.182 43 A CA 2.284 54.304 52.037 -0.027 0.000 0.633 43 A CB -1.223 17.805 19.000 0.046 0.000 0.819 43 A HN 0.344 nan 8.150 nan 0.000 0.448 44 V N -0.013 119.895 119.914 -0.010 0.000 2.407 44 V HA -0.305 3.815 4.120 0.001 0.000 0.248 44 V C 2.699 178.770 176.094 -0.038 0.000 1.055 44 V CA 2.263 64.553 62.300 -0.017 0.000 1.049 44 V CB -0.795 31.040 31.823 0.021 0.000 0.662 44 V HN 0.786 nan 8.190 nan 0.000 0.455 45 Q N -0.169 119.617 119.800 -0.024 0.000 2.050 45 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 45 Q C 2.272 178.243 176.000 -0.048 0.000 0.980 45 Q CA 1.914 57.696 55.803 -0.035 0.000 0.840 45 Q CB -0.163 28.570 28.738 -0.008 0.000 0.898 45 Q HN 0.613 nan 8.270 nan 0.000 0.424 46 L N 0.304 121.503 121.223 -0.040 0.000 2.046 46 L HA -0.161 4.179 4.340 0.001 0.000 0.208 46 L C 2.597 179.427 176.870 -0.066 0.000 1.077 46 L CA 1.018 55.835 54.840 -0.037 0.000 0.747 46 L CB -0.635 41.397 42.059 -0.044 0.000 0.896 46 L HN 0.286 nan 8.230 nan 0.000 0.432 47 A N 0.262 123.010 122.820 -0.121 0.000 2.024 47 A HA -0.127 4.193 4.320 0.001 0.000 0.220 47 A C 2.286 179.831 177.584 -0.065 0.000 1.164 47 A CA 1.652 53.609 52.037 -0.134 0.000 0.643 47 A CB -1.030 17.854 19.000 -0.194 0.000 0.806 47 A HN 0.469 nan 8.150 nan 0.000 0.451 48 G N -1.225 107.542 108.800 -0.055 0.000 2.813 48 G HA2 0.228 4.188 3.960 0.001 0.000 0.209 48 G HA3 0.228 4.188 3.960 0.001 0.000 0.209 48 G C 0.659 175.548 174.900 -0.017 0.000 1.150 48 G CA -0.163 44.911 45.100 -0.043 0.000 0.785 48 G HN 0.485 nan 8.290 nan 0.000 0.535 49 M N 1.382 120.991 119.600 0.016 0.000 2.156 49 M HA 0.202 4.683 4.480 0.001 0.000 0.345 49 M C -1.650 174.729 176.300 0.132 0.000 1.398 49 M CA -1.720 53.664 55.300 0.140 0.000 1.148 49 M CB 1.701 34.418 32.600 0.194 0.000 1.663 49 M HN -0.156 nan 8.290 nan 0.000 0.464 50 P HA -0.149 nan 4.420 nan 0.000 0.216 50 P C 1.359 178.697 177.300 0.065 0.000 1.150 50 P CA 1.394 64.550 63.100 0.093 0.000 0.843 50 P CB -0.044 31.710 31.700 0.090 0.000 0.787 51 G N -1.191 107.653 108.800 0.074 0.000 2.776 51 G HA2 -0.117 3.843 3.960 0.001 0.000 0.209 51 G HA3 -0.117 3.843 3.960 0.001 0.000 0.209 51 G C 1.021 175.943 174.900 0.037 0.000 1.145 51 G CA 0.153 45.281 45.100 0.045 0.000 0.791 51 G HN 0.175 nan 8.290 nan 0.000 0.530 52 L N 0.252 121.499 121.223 0.041 0.000 2.607 52 L HA 0.281 4.621 4.340 0.001 0.000 0.228 52 L C 0.539 177.413 176.870 0.007 0.000 1.123 52 L CA -0.407 54.444 54.840 0.018 0.000 0.890 52 L CB -0.749 41.319 42.059 0.015 0.000 1.103 52 L HN 0.176 nan 8.230 nan 0.000 0.468 53 N N 0.234 118.941 118.700 0.012 0.000 2.758 53 N HA -0.194 4.546 4.740 0.001 0.000 0.248 53 N C 1.166 176.679 175.510 0.005 0.000 1.076 53 N CA 0.972 54.027 53.050 0.009 0.000 0.696 53 N CB -1.821 36.670 38.487 0.006 0.000 0.979 53 N HN 0.438 nan 8.380 nan 0.000 0.550 54 G N -2.019 106.779 108.800 -0.003 0.000 2.187 54 G HA2 -0.292 3.668 3.960 0.001 0.000 0.261 54 G HA3 -0.292 3.668 3.960 0.001 0.000 0.261 54 G C 0.127 174.997 174.900 -0.050 0.000 1.000 54 G CA 1.246 46.337 45.100 -0.015 0.000 0.718 54 G HN 1.015 nan 8.290 nan 0.000 0.519 55 T N -0.257 114.252 114.554 -0.075 0.000 2.889 55 T HA 0.618 4.968 4.350 0.001 0.000 0.315 55 T C -3.100 171.486 174.700 -0.190 0.000 1.291 55 T CA -0.878 61.115 62.100 -0.178 0.000 1.028 55 T CB 2.434 71.312 68.868 0.017 0.000 1.235 55 T HN -0.037 nan 8.240 nan 0.000 0.491 56 P HA 0.284 nan 4.420 nan 0.000 0.276 56 P C -1.275 176.052 177.300 0.045 0.000 1.253 56 P CA 0.058 63.041 63.100 -0.196 0.000 0.766 56 P CB 0.110 31.625 31.700 -0.307 0.000 0.845 57 Q N 1.460 121.265 119.800 0.008 0.000 2.435 57 Q HA 0.673 5.014 4.340 0.001 0.000 0.282 57 Q C -1.999 173.986 176.000 -0.025 0.000 1.020 57 Q CA -1.143 54.655 55.803 -0.009 0.000 0.820 57 Q CB 1.568 30.282 28.738 -0.040 0.000 1.436 57 Q HN 0.080 nan 8.270 nan 0.000 0.395 58 V N 1.906 121.797 119.914 -0.038 0.000 2.525 58 V HA 0.628 4.749 4.120 0.001 0.000 0.299 58 V C 0.206 176.267 176.094 -0.055 0.000 1.034 58 V CA 0.160 62.434 62.300 -0.042 0.000 0.863 58 V CB 1.119 32.924 31.823 -0.030 0.000 0.999 58 V HN 0.993 nan 8.190 nan 0.000 0.423 59 G N 3.564 112.324 108.800 -0.066 0.000 3.380 59 G HA2 0.301 4.262 3.960 0.001 0.000 0.188 59 G HA3 0.301 4.262 3.960 0.001 0.000 0.188 59 G C -0.008 174.849 174.900 -0.072 0.000 1.892 59 G CA -0.179 44.882 45.100 -0.066 0.000 0.912 59 G HN 0.565 nan 8.290 nan 0.000 0.609 60 E N 0.645 120.793 120.200 -0.087 0.000 2.319 60 E HA 0.423 4.774 4.350 0.001 0.000 0.268 60 E C -0.824 175.695 176.600 -0.135 0.000 1.050 60 E CA 0.006 56.354 56.400 -0.087 0.000 0.878 60 E CB 1.699 31.357 29.700 -0.070 0.000 1.066 60 E HN 0.207 nan 8.360 nan 0.000 0.406 61 K N 0.305 120.643 120.400 -0.103 0.000 2.316 61 K HA 0.689 5.010 4.320 0.001 0.000 0.251 61 K C -1.067 175.496 176.600 -0.062 0.000 0.934 61 K CA -0.613 55.606 56.287 -0.113 0.000 0.802 61 K CB 2.224 34.691 32.500 -0.054 0.000 1.171 61 K HN 0.530 nan 8.250 nan 0.000 0.426 62 A N 1.739 124.515 122.820 -0.072 0.000 2.449 62 A HA 0.636 4.957 4.320 0.001 0.000 0.302 62 A C -1.288 176.396 177.584 0.165 0.000 1.048 62 A CA -0.727 51.368 52.037 0.096 0.000 0.708 62 A CB 1.341 20.424 19.000 0.138 0.000 1.274 62 A HN 0.383 nan 8.150 nan 0.000 0.410 63 V N 2.571 122.609 119.914 0.206 0.000 2.384 63 V HA 0.428 4.548 4.120 0.001 0.000 0.287 63 V C -0.868 175.369 176.094 0.238 0.000 1.020 63 V CA -0.411 62.004 62.300 0.192 0.000 0.850 63 V CB 1.080 32.980 31.823 0.129 0.000 0.987 63 V HN 0.694 nan 8.190 nan 0.000 0.436 64 L N 5.982 127.342 121.223 0.228 0.000 2.265 64 L HA 0.507 4.848 4.340 0.001 0.000 0.289 64 L C -0.130 176.822 176.870 0.137 0.000 1.033 64 L CA 0.082 55.049 54.840 0.212 0.000 0.814 64 L CB 1.743 43.916 42.059 0.190 0.000 1.203 64 L HN 0.452 nan 8.230 nan 0.000 0.423 65 V N 4.773 124.757 119.914 0.118 0.000 2.347 65 V HA 0.437 4.558 4.120 0.001 0.000 0.280 65 V C 0.136 176.263 176.094 0.055 0.000 1.021 65 V CA -0.685 61.663 62.300 0.080 0.000 0.847 65 V CB 1.304 33.170 31.823 0.071 0.000 0.990 65 V HN 0.565 nan 8.190 nan 0.000 0.444 66 M N 4.507 124.137 119.600 0.050 0.000 2.080 66 M HA 0.398 4.878 4.480 0.001 0.000 0.350 66 M C -0.555 175.776 176.300 0.051 0.000 1.173 66 M CA -0.040 55.282 55.300 0.037 0.000 1.052 66 M CB 0.550 33.173 32.600 0.039 0.000 1.577 66 M HN 0.531 nan 8.290 nan 0.000 0.455 67 C N 2.919 122.242 119.300 0.038 0.000 2.382 67 C HA 1.015 5.476 4.460 0.001 0.000 0.327 67 C C 0.387 175.406 174.990 0.049 0.000 1.250 67 C CA -0.602 58.444 59.018 0.047 0.000 1.707 67 C CB 0.887 28.644 27.740 0.029 0.000 2.272 67 C HN 0.997 nan 8.230 nan 0.000 0.506 68 A N 2.242 125.098 122.820 0.060 0.000 2.597 68 A HA 0.698 5.019 4.320 0.001 0.000 0.292 68 A C -1.795 175.770 177.584 -0.032 0.000 1.057 68 A CA -0.472 51.582 52.037 0.029 0.000 0.674 68 A CB 0.922 19.957 19.000 0.058 0.000 1.278 68 A HN 0.762 nan 8.150 nan 0.000 0.416 69 D N 0.621 120.973 120.400 -0.081 0.000 2.326 69 D HA 0.534 5.175 4.640 0.001 0.000 0.251 69 D C -0.878 175.247 176.300 -0.290 0.000 1.023 69 D CA 0.063 54.024 54.000 -0.064 0.000 0.966 69 D CB 0.921 41.700 40.800 -0.034 0.000 1.156 69 D HN 0.555 nan 8.370 nan 0.000 0.494 70 H N -0.579 118.497 119.070 0.010 0.000 2.600 70 H HA 0.253 4.809 4.556 0.001 0.000 0.357 70 H C 0.878 176.237 175.328 0.053 0.000 1.106 70 H CA -0.654 55.392 56.048 -0.002 0.000 1.193 70 H CB 2.208 31.985 29.762 0.025 0.000 1.594 70 H HN 0.575 nan 8.280 nan 0.000 0.526 71 G N 1.441 110.304 108.800 0.104 0.000 2.422 71 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 71 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 71 G C 1.451 176.443 174.900 0.154 0.000 1.140 71 G CA 0.575 45.739 45.100 0.107 0.000 0.775 71 G HN 0.457 nan 8.290 nan 0.000 0.545 72 V N -0.097 119.901 119.914 0.141 0.000 2.982 72 V HA -0.105 4.016 4.120 0.001 0.000 0.265 72 V C 2.076 178.250 176.094 0.133 0.000 1.122 72 V CA 1.630 63.991 62.300 0.101 0.000 1.143 72 V CB -0.411 31.444 31.823 0.053 0.000 0.726 72 V HN 0.635 nan 8.190 nan 0.000 0.507 73 W N 0.915 122.233 121.300 0.031 0.000 2.342 73 W HA -0.194 4.466 4.660 0.001 0.000 0.297 73 W C 1.931 178.456 176.519 0.011 0.000 1.213 73 W CA 1.766 59.123 57.345 0.020 0.000 1.251 73 W CB -0.045 29.438 29.460 0.038 0.000 1.136 73 W HN 0.355 nan 8.180 nan 0.000 0.526 74 D N 0.270 120.860 120.400 0.317 0.000 2.354 74 D HA -0.165 4.475 4.640 0.001 0.000 0.216 74 D C 1.524 177.819 176.300 -0.008 0.000 0.970 74 D CA 1.116 55.231 54.000 0.192 0.000 0.905 74 D CB -0.354 40.555 40.800 0.182 0.000 0.903 74 D HN 0.343 nan 8.370 nan 0.000 0.508 75 E N -0.101 120.065 120.200 -0.057 0.000 2.502 75 E HA 0.093 4.443 4.350 0.001 0.000 0.194 75 E C 1.344 177.844 176.600 -0.167 0.000 1.062 75 E CA 0.297 56.644 56.400 -0.088 0.000 0.867 75 E CB 0.051 29.716 29.700 -0.058 0.000 0.888 75 E HN 0.294 nan 8.360 nan 0.000 0.510 76 G N 1.542 110.159 108.800 -0.306 0.000 2.176 76 G HA2 -0.311 3.649 3.960 0.001 0.000 0.252 76 G HA3 -0.311 3.649 3.960 0.001 0.000 0.252 76 G C 0.972 175.684 174.900 -0.313 0.000 1.024 76 G CA 0.535 45.418 45.100 -0.361 0.000 0.755 76 G HN 0.338 nan 8.290 nan 0.000 0.507 77 V N -3.785 115.938 119.914 -0.319 0.000 3.649 77 V HA 0.745 4.866 4.120 0.001 0.000 0.275 77 V C 0.999 176.959 176.094 -0.223 0.000 1.281 77 V CA 1.051 63.221 62.300 -0.216 0.000 1.143 77 V CB 0.162 31.900 31.823 -0.141 0.000 0.892 77 V HN 1.880 nan 8.190 nan 0.000 0.441 78 A N 0.241 122.840 122.820 -0.368 0.000 2.398 78 A HA 0.697 5.017 4.320 0.001 0.000 0.301 78 A C 0.280 177.733 177.584 -0.218 0.000 1.041 78 A CA 0.182 52.078 52.037 -0.234 0.000 0.711 78 A CB 2.087 21.031 19.000 -0.092 0.000 1.240 78 A HN 0.960 nan 8.150 nan 0.000 0.420 79 V N -0.180 119.702 119.914 -0.054 0.000 3.406 79 V HA 0.147 4.268 4.120 0.001 0.000 0.263 79 V C 0.686 176.853 176.094 0.123 0.000 1.172 79 V CA 0.953 63.256 62.300 0.004 0.000 1.140 79 V CB -0.532 31.286 31.823 -0.008 0.000 0.784 79 V HN 0.544 nan 8.190 nan 0.000 0.467 80 S N 2.817 118.631 115.700 0.190 0.000 2.548 80 S HA 0.450 4.920 4.470 0.001 0.000 0.277 80 S C -2.345 172.483 174.600 0.381 0.000 1.315 80 S CA -0.508 57.827 58.200 0.224 0.000 1.050 80 S CB 0.816 64.125 63.200 0.182 0.000 0.918 80 S HN 0.366 nan 8.310 nan 0.000 0.497 81 P HA 0.110 nan 4.420 nan 0.000 0.268 81 P C 0.805 178.057 177.300 -0.080 0.000 1.205 81 P CA -0.234 62.970 63.100 0.172 0.000 0.771 81 P CB 0.506 32.248 31.700 0.069 0.000 0.858 82 K N 2.386 122.437 120.400 -0.583 0.000 2.059 82 K HA -0.191 4.130 4.320 0.001 0.000 0.212 82 K C 1.742 178.140 176.600 -0.337 0.000 1.050 82 K CA 1.482 57.300 56.287 -0.782 0.000 0.927 82 K CB -0.437 31.379 32.500 -1.139 0.000 0.714 82 K HN 0.444 nan 8.250 nan 0.000 0.447 83 I N 1.023 121.447 120.570 -0.242 0.000 2.530 83 I HA -0.260 3.910 4.170 0.001 0.000 0.257 83 I C 1.608 177.681 176.117 -0.074 0.000 1.179 83 I CA 0.757 61.977 61.300 -0.132 0.000 1.440 83 I CB 0.132 38.073 38.000 -0.099 0.000 1.087 83 I HN -0.052 nan 8.210 nan 0.000 0.440 84 V N 0.808 120.691 119.914 -0.052 0.000 2.453 84 V HA -0.332 3.788 4.120 0.001 0.000 0.252 84 V C 2.367 178.458 176.094 -0.005 0.000 1.068 84 V CA 2.437 64.731 62.300 -0.010 0.000 1.070 84 V CB -1.356 30.481 31.823 0.024 0.000 0.664 84 V HN 0.534 nan 8.190 nan 0.000 0.461 85 T N 0.632 115.176 114.554 -0.016 0.000 2.652 85 T HA -0.205 4.145 4.350 0.001 0.000 0.267 85 T C 2.109 176.806 174.700 -0.005 0.000 1.039 85 T CA 1.792 63.893 62.100 0.002 0.000 1.153 85 T CB -0.494 68.376 68.868 0.003 0.000 0.863 85 T HN 0.602 nan 8.240 nan 0.000 0.428 86 A N 0.943 123.749 122.820 -0.023 0.000 1.902 86 A HA -0.002 4.318 4.320 0.001 0.000 0.217 86 A C 2.330 179.905 177.584 -0.014 0.000 1.181 86 A CA 1.208 53.232 52.037 -0.022 0.000 0.623 86 A CB -0.823 18.156 19.000 -0.035 0.000 0.818 86 A HN 0.503 nan 8.150 nan 0.000 0.443 87 I N -0.955 119.606 120.570 -0.015 0.000 2.099 87 I HA -0.304 3.866 4.170 0.001 0.000 0.239 87 I C 2.794 178.910 176.117 -0.000 0.000 1.066 87 I CA 1.953 63.248 61.300 -0.008 0.000 1.324 87 I CB -0.325 37.670 38.000 -0.007 0.000 1.037 87 I HN 0.385 nan 8.210 nan 0.000 0.401 88 Q N 0.982 120.785 119.800 0.005 0.000 2.124 88 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 88 Q C 2.104 178.111 176.000 0.011 0.000 0.977 88 Q CA 2.075 57.885 55.803 0.012 0.000 0.850 88 Q CB -0.289 28.461 28.738 0.020 0.000 0.901 88 Q HN 0.515 nan 8.270 nan 0.000 0.429 89 A N 0.160 122.986 122.820 0.009 0.000 1.902 89 A HA -0.086 4.234 4.320 0.001 0.000 0.217 89 A C 2.282 179.868 177.584 0.003 0.000 1.181 89 A CA 1.822 53.864 52.037 0.008 0.000 0.623 89 A CB -1.171 17.832 19.000 0.005 0.000 0.818 89 A HN 0.518 nan 8.150 nan 0.000 0.443 90 A N 0.363 123.182 122.820 -0.001 0.000 1.902 90 A HA -0.212 4.108 4.320 0.001 0.000 0.217 90 A C 1.887 179.471 177.584 -0.001 0.000 1.181 90 A CA 1.803 53.839 52.037 -0.003 0.000 0.623 90 A CB -0.675 18.322 19.000 -0.005 0.000 0.818 90 A HN 0.537 nan 8.150 nan 0.000 0.443 91 N N -0.135 118.566 118.700 0.002 0.000 2.205 91 N HA -0.131 4.609 4.740 0.001 0.000 0.186 91 N C 1.617 177.129 175.510 0.004 0.000 1.015 91 N CA 1.448 54.500 53.050 0.003 0.000 0.862 91 N CB -0.419 38.072 38.487 0.006 0.000 0.986 91 N HN 0.460 nan 8.380 nan 0.000 0.429 92 M N 0.327 119.931 119.600 0.006 0.000 2.202 92 M HA -0.093 4.387 4.480 0.001 0.000 0.262 92 M C 1.946 178.245 176.300 -0.002 0.000 1.063 92 M CA 1.395 56.698 55.300 0.006 0.000 1.097 92 M CB -1.386 31.221 32.600 0.011 0.000 1.382 92 M HN 0.255 nan 8.290 nan 0.000 0.413 93 T N -1.854 112.698 114.554 -0.004 0.000 3.035 93 T HA -0.044 4.306 4.350 0.001 0.000 0.268 93 T C 1.652 176.347 174.700 -0.009 0.000 1.109 93 T CA 0.634 62.728 62.100 -0.009 0.000 1.119 93 T CB -0.220 68.644 68.868 -0.008 0.000 0.900 93 T HN 0.451 nan 8.240 nan 0.000 0.503 94 R N 0.565 121.062 120.500 -0.005 0.000 2.334 94 R HA 0.362 4.702 4.340 0.001 0.000 0.216 94 R C 1.732 178.030 176.300 -0.004 0.000 0.905 94 R CA 0.308 56.406 56.100 -0.005 0.000 1.064 94 R CB 0.110 30.409 30.300 -0.002 0.000 1.046 94 R HN 0.502 nan 8.270 nan 0.000 0.508 95 G N 1.798 110.596 108.800 -0.004 0.000 2.160 95 G HA2 -0.319 3.642 3.960 0.001 0.000 0.251 95 G HA3 -0.319 3.642 3.960 0.001 0.000 0.251 95 G C 0.767 175.668 174.900 0.001 0.000 1.008 95 G CA 0.968 46.066 45.100 -0.003 0.000 0.724 95 G HN 0.459 nan 8.290 nan 0.000 0.514 96 T N -2.160 112.396 114.554 0.003 0.000 3.069 96 T HA 0.385 4.736 4.350 0.001 0.000 0.252 96 T C 1.358 176.063 174.700 0.007 0.000 1.053 96 T CA 1.167 63.270 62.100 0.005 0.000 0.964 96 T CB 0.368 69.238 68.868 0.004 0.000 1.005 96 T HN 1.253 nan 8.240 nan 0.000 0.532 97 T N -1.277 113.282 114.554 0.009 0.000 2.788 97 T HA 0.561 4.912 4.350 0.001 0.000 0.280 97 T C 1.805 176.512 174.700 0.012 0.000 0.984 97 T CA -0.037 62.070 62.100 0.012 0.000 0.972 97 T CB 0.994 69.871 68.868 0.016 0.000 1.039 97 T HN 0.082 nan 8.240 nan 0.000 0.530 98 G N 0.005 108.814 108.800 0.014 0.000 2.446 98 G HA2 -0.180 3.780 3.960 0.001 0.000 0.217 98 G HA3 -0.180 3.780 3.960 0.001 0.000 0.217 98 G C 1.496 176.404 174.900 0.012 0.000 1.168 98 G CA 1.176 46.283 45.100 0.011 0.000 0.771 98 G HN 0.822 nan 8.290 nan 0.000 0.551 99 V N 0.117 120.042 119.914 0.018 0.000 2.343 99 V HA -0.210 3.910 4.120 0.001 0.000 0.247 99 V C 2.906 179.013 176.094 0.020 0.000 1.051 99 V CA 1.538 63.852 62.300 0.023 0.000 1.036 99 V CB -1.479 30.364 31.823 0.034 0.000 0.654 99 V HN 0.434 nan 8.190 nan 0.000 0.451 100 C N 0.067 119.377 119.300 0.017 0.000 2.398 100 C HA -0.135 4.326 4.460 0.001 0.000 0.276 100 C C 2.909 177.904 174.990 0.008 0.000 1.222 100 C CA 1.363 60.388 59.018 0.011 0.000 1.746 100 C CB -0.979 26.765 27.740 0.006 0.000 2.039 100 C HN 0.474 nan 8.230 nan 0.000 0.470 101 V N 0.643 120.561 119.914 0.008 0.000 2.358 101 V HA -0.188 3.933 4.120 0.001 0.000 0.246 101 V C 2.262 178.361 176.094 0.008 0.000 1.047 101 V CA 1.808 64.112 62.300 0.007 0.000 1.035 101 V CB -0.532 31.295 31.823 0.007 0.000 0.658 101 V HN 0.554 nan 8.190 nan 0.000 0.452 102 L N -0.175 121.054 121.223 0.010 0.000 2.109 102 L HA -0.066 4.274 4.340 0.001 0.000 0.207 102 L C 2.704 179.583 176.870 0.015 0.000 1.086 102 L CA 1.314 56.160 54.840 0.011 0.000 0.760 102 L CB -0.770 41.294 42.059 0.008 0.000 0.910 102 L HN 0.345 nan 8.230 nan 0.000 0.437 103 A N 0.288 123.119 122.820 0.018 0.000 1.902 103 A HA -0.150 4.171 4.320 0.001 0.000 0.217 103 A C 2.553 180.145 177.584 0.012 0.000 1.181 103 A CA 1.642 53.692 52.037 0.021 0.000 0.623 103 A CB -0.660 18.355 19.000 0.025 0.000 0.818 103 A HN 0.376 nan 8.150 nan 0.000 0.443 104 A N -1.230 121.595 122.820 0.008 0.000 1.940 104 A HA -0.217 4.104 4.320 0.001 0.000 0.219 104 A C 2.122 179.708 177.584 0.004 0.000 1.176 104 A CA 2.117 54.156 52.037 0.003 0.000 0.631 104 A CB -0.495 18.505 19.000 0.001 0.000 0.814 104 A HN 0.478 nan 8.150 nan 0.000 0.446 105 Q N -0.441 119.363 119.800 0.007 0.000 2.124 105 Q HA 0.001 4.342 4.340 0.001 0.000 0.202 105 Q C 1.934 177.938 176.000 0.008 0.000 0.977 105 Q CA 1.826 57.633 55.803 0.007 0.000 0.850 105 Q CB -0.528 28.216 28.738 0.009 0.000 0.901 105 Q HN 0.611 nan 8.270 nan 0.000 0.429 106 A N -1.463 121.363 122.820 0.010 0.000 2.218 106 A HA 0.410 4.731 4.320 0.001 0.000 0.209 106 A C 1.330 178.917 177.584 0.005 0.000 1.168 106 A CA 0.715 52.758 52.037 0.010 0.000 0.804 106 A CB -0.425 18.586 19.000 0.017 0.000 0.834 106 A HN 0.474 nan 8.150 nan 0.000 0.482 107 G N -1.553 107.249 108.800 0.003 0.000 2.176 107 G HA2 0.107 4.068 3.960 0.001 0.000 0.252 107 G HA3 0.107 4.068 3.960 0.001 0.000 0.252 107 G C 0.271 175.169 174.900 -0.003 0.000 1.024 107 G CA 0.478 45.576 45.100 -0.002 0.000 0.755 107 G HN 1.555 nan 8.290 nan 0.000 0.507 108 A N -1.020 121.802 122.820 0.004 0.000 2.306 108 A HA 1.017 5.337 4.320 0.001 0.000 0.330 108 A C 0.290 177.882 177.584 0.013 0.000 1.146 108 A CA 0.673 52.716 52.037 0.009 0.000 0.827 108 A CB 1.105 20.118 19.000 0.021 0.000 1.178 108 A HN 1.716 nan 8.150 nan 0.000 0.490 109 K N 0.625 121.040 120.400 0.025 0.000 2.159 109 K HA 0.638 4.959 4.320 0.001 0.000 0.266 109 K C -0.699 175.917 176.600 0.026 0.000 0.975 109 K CA -0.530 55.757 56.287 -0.000 0.000 0.865 109 K CB 1.211 33.701 32.500 -0.017 0.000 1.087 109 K HN 0.865 nan 8.250 nan 0.000 0.446 110 V N 4.266 124.157 119.914 -0.039 0.000 2.432 110 V HA 0.264 4.385 4.120 0.001 0.000 0.275 110 V C -0.191 175.844 176.094 -0.098 0.000 1.043 110 V CA -0.726 61.575 62.300 0.002 0.000 0.925 110 V CB 0.789 32.617 31.823 0.008 0.000 0.985 110 V HN 0.886 nan 8.190 nan 0.000 0.466 111 H N 3.715 122.842 119.070 0.095 0.000 2.595 111 H HA 0.371 4.928 4.556 0.001 0.000 0.313 111 H C -0.722 174.650 175.328 0.073 0.000 1.023 111 H CA -0.410 55.707 56.048 0.114 0.000 1.218 111 H CB 1.874 31.762 29.762 0.210 0.000 1.403 111 H HN 0.419 nan 8.280 nan 0.000 0.477 112 V N 6.522 126.499 119.914 0.104 0.000 2.406 112 V HA 0.234 4.354 4.120 0.001 0.000 0.272 112 V C 0.559 176.667 176.094 0.023 0.000 1.043 112 V CA -0.352 61.982 62.300 0.056 0.000 0.915 112 V CB 0.611 32.448 31.823 0.025 0.000 0.988 112 V HN 0.530 nan 8.190 nan 0.000 0.466 113 I N 3.738 124.305 120.570 -0.005 0.000 2.418 113 I HA 0.370 4.541 4.170 0.001 0.000 0.287 113 I C -0.437 175.648 176.117 -0.054 0.000 1.008 113 I CA -0.411 60.846 61.300 -0.071 0.000 1.104 113 I CB 1.956 39.869 38.000 -0.146 0.000 1.264 113 I HN 0.482 nan 8.210 nan 0.000 0.438 114 D N 6.061 126.422 120.400 -0.065 0.000 2.339 114 D HA 0.191 4.832 4.640 0.001 0.000 0.241 114 D C 0.656 176.907 176.300 -0.081 0.000 1.183 114 D CA -0.251 53.717 54.000 -0.054 0.000 0.859 114 D CB 1.574 42.344 40.800 -0.050 0.000 1.067 114 D HN 0.364 nan 8.370 nan 0.000 0.484 115 V N 1.558 121.435 119.914 -0.061 0.000 3.621 115 V HA 0.556 4.676 4.120 0.001 0.000 0.285 115 V C 0.959 176.960 176.094 -0.156 0.000 1.346 115 V CA 0.325 62.561 62.300 -0.107 0.000 1.104 115 V CB 0.199 31.992 31.823 -0.050 0.000 0.913 115 V HN 0.638 nan 8.190 nan 0.000 0.432 116 G N 0.728 109.498 108.800 -0.051 0.000 3.669 116 G HA2 0.167 4.128 3.960 0.001 0.000 0.230 116 G HA3 0.167 4.128 3.960 0.001 0.000 0.230 116 G C -0.499 174.442 174.900 0.067 0.000 2.671 116 G CA -0.627 44.481 45.100 0.015 0.000 0.975 116 G HN 0.313 nan 8.290 nan 0.000 0.448 117 I N 0.861 121.435 120.570 0.008 0.000 2.529 117 I HA 0.176 4.347 4.170 0.001 0.000 0.284 117 I C 0.139 176.250 176.117 -0.010 0.000 1.082 117 I CA -0.245 61.054 61.300 -0.002 0.000 1.406 117 I CB 1.228 39.221 38.000 -0.013 0.000 1.405 117 I HN 0.110 nan 8.210 nan 0.000 0.548 118 D N 6.386 126.773 120.400 -0.022 0.000 2.631 118 D HA 0.561 5.201 4.640 0.001 0.000 0.227 118 D C -0.455 175.819 176.300 -0.044 0.000 1.146 118 D CA 0.123 54.105 54.000 -0.029 0.000 1.009 118 D CB 0.063 40.839 40.800 -0.039 0.000 1.057 118 D HN 0.644 nan 8.370 nan 0.000 0.509 119 A N 2.161 124.960 122.820 -0.035 0.000 2.438 119 A HA 0.435 4.755 4.320 0.001 0.000 0.301 119 A C -0.644 176.922 177.584 -0.030 0.000 1.101 119 A CA -0.845 51.171 52.037 -0.036 0.000 0.621 119 A CB 0.560 19.536 19.000 -0.039 0.000 1.350 119 A HN 0.247 nan 8.150 nan 0.000 0.496 120 E N 0.909 121.093 120.200 -0.027 0.000 2.390 120 E HA 0.401 4.751 4.350 0.001 0.000 0.261 120 E C -2.200 174.385 176.600 -0.025 0.000 1.076 120 E CA -1.408 54.977 56.400 -0.024 0.000 0.905 120 E CB 0.258 29.945 29.700 -0.021 0.000 0.984 120 E HN 0.355 nan 8.360 nan 0.000 0.427 121 P HA -0.017 nan 4.420 nan 0.000 0.265 121 P C -0.764 176.523 177.300 -0.021 0.000 1.187 121 P CA 0.641 63.726 63.100 -0.026 0.000 0.766 121 P CB 0.313 31.997 31.700 -0.026 0.000 0.820 122 I N 5.325 125.883 120.570 -0.020 0.000 2.336 122 I HA 0.273 4.444 4.170 0.001 0.000 0.292 122 I C -1.999 174.110 176.117 -0.013 0.000 0.991 122 I CA -2.450 58.840 61.300 -0.016 0.000 1.227 122 I CB 1.174 39.165 38.000 -0.014 0.000 1.366 122 I HN 0.166 nan 8.210 nan 0.000 0.466 123 P HA 0.183 nan 4.420 nan 0.000 0.271 123 P C 0.821 178.117 177.300 -0.006 0.000 1.216 123 P CA 0.322 63.417 63.100 -0.008 0.000 0.771 123 P CB 0.871 32.566 31.700 -0.007 0.000 0.864 124 G N 1.039 109.837 108.800 -0.003 0.000 2.217 124 G HA2 -0.193 3.767 3.960 0.001 0.000 0.246 124 G HA3 -0.193 3.767 3.960 0.001 0.000 0.246 124 G C -0.043 174.858 174.900 0.001 0.000 0.990 124 G CA -0.137 44.963 45.100 -0.001 0.000 0.627 124 G HN 0.540 nan 8.290 nan 0.000 0.522 125 V N 1.740 121.652 119.914 -0.004 0.000 2.481 125 V HA 0.604 4.724 4.120 0.001 0.000 0.286 125 V C 1.128 177.213 176.094 -0.015 0.000 1.042 125 V CA -0.199 62.097 62.300 -0.007 0.000 0.928 125 V CB 1.732 33.547 31.823 -0.013 0.000 0.986 125 V HN 0.928 nan 8.190 nan 0.000 0.462 126 V N 5.359 125.261 119.914 -0.020 0.000 2.493 126 V HA 0.185 4.306 4.120 0.001 0.000 0.292 126 V C 0.389 176.429 176.094 -0.089 0.000 1.016 126 V CA -0.023 62.243 62.300 -0.057 0.000 1.097 126 V CB 0.820 32.590 31.823 -0.088 0.000 0.947 126 V HN 0.944 nan 8.190 nan 0.000 0.479 127 N N 6.605 125.259 118.700 -0.077 0.000 2.437 127 N HA 0.402 5.142 4.740 0.001 0.000 0.243 127 N C -0.246 175.200 175.510 -0.107 0.000 1.041 127 N CA -0.107 52.894 53.050 -0.082 0.000 0.940 127 N CB 0.787 39.239 38.487 -0.057 0.000 1.133 127 N HN 0.869 nan 8.380 nan 0.000 0.506 128 M N 2.919 122.441 119.600 -0.129 0.000 2.875 128 M HA 0.151 4.631 4.480 0.001 0.000 0.403 128 M C -0.271 175.928 176.300 -0.168 0.000 1.304 128 M CA -0.497 54.716 55.300 -0.145 0.000 0.854 128 M CB 0.544 33.042 32.600 -0.170 0.000 1.415 128 M HN 0.314 nan 8.290 nan 0.000 0.505 129 R N -0.393 120.012 120.500 -0.158 0.000 2.446 129 R HA 0.175 4.516 4.340 0.001 0.000 0.314 129 R C 0.506 176.640 176.300 -0.276 0.000 1.003 129 R CA -0.301 55.679 56.100 -0.200 0.000 1.018 129 R CB 0.273 30.489 30.300 -0.140 0.000 0.945 129 R HN 0.019 nan 8.270 nan 0.000 0.419 130 V N 2.328 121.949 119.914 -0.489 0.000 2.302 130 V HA 0.022 4.143 4.120 0.001 0.000 0.243 130 V C 1.092 176.934 176.094 -0.418 0.000 1.036 130 V CA 2.061 64.000 62.300 -0.601 0.000 1.020 130 V CB -0.504 30.590 31.823 -1.216 0.000 0.657 130 V HN 1.006 nan 8.190 nan 0.000 0.453 131 A N -1.396 121.180 122.820 -0.408 0.000 2.581 131 A HA 0.576 4.897 4.320 0.001 0.000 0.290 131 A C -0.451 177.138 177.584 0.008 0.000 1.119 131 A CA -0.725 51.253 52.037 -0.099 0.000 0.670 131 A CB 0.826 19.866 19.000 0.066 0.000 1.280 131 A HN 0.086 nan 8.150 nan 0.000 0.425 132 R N 0.859 121.381 120.500 0.036 0.000 3.247 132 R HA 0.412 4.753 4.340 0.001 0.000 0.212 132 R C 0.543 176.889 176.300 0.076 0.000 1.604 132 R CA 1.209 57.331 56.100 0.035 0.000 1.279 132 R CB -0.594 29.710 30.300 0.008 0.000 1.277 132 R HN 1.847 nan 8.270 nan 0.000 0.669 133 G N 0.842 109.728 108.800 0.142 0.000 2.705 133 G HA2 -0.243 3.718 3.960 0.001 0.000 0.686 133 G HA3 -0.243 3.718 3.960 0.001 0.000 0.686 133 G C 0.073 175.045 174.900 0.119 0.000 1.285 133 G CA -0.579 44.575 45.100 0.091 0.000 0.800 133 G HN 0.693 nan 8.290 nan 0.000 0.611 134 C N 0.875 120.017 119.300 -0.265 0.000 2.345 134 C HA 0.992 5.453 4.460 0.001 0.000 0.369 134 C C 1.552 176.425 174.990 -0.196 0.000 1.273 134 C CA 0.115 58.818 59.018 -0.525 0.000 2.310 134 C CB 0.879 27.872 27.740 -1.245 0.000 2.219 134 C HN 2.309 nan 8.230 nan 0.000 0.587 135 G N 1.057 109.770 108.800 -0.146 0.000 2.544 135 G HA2 0.261 4.222 3.960 0.001 0.000 0.242 135 G HA3 0.261 4.222 3.960 0.001 0.000 0.242 135 G C -0.021 174.854 174.900 -0.042 0.000 1.247 135 G CA -0.191 44.877 45.100 -0.054 0.000 0.840 135 G HN 1.020 nan 8.290 nan 0.000 0.578 136 N N 1.289 119.987 118.700 -0.003 0.000 2.400 136 N HA -0.010 4.730 4.740 0.001 0.000 0.267 136 N C 1.817 177.328 175.510 0.001 0.000 1.208 136 N CA -0.593 52.467 53.050 0.016 0.000 0.951 136 N CB 0.234 38.740 38.487 0.031 0.000 1.227 136 N HN 0.486 nan 8.380 nan 0.000 0.488 137 I N 1.010 121.578 120.570 -0.002 0.000 2.800 137 I HA -0.127 4.044 4.170 0.001 0.000 0.266 137 I C 1.504 177.613 176.117 -0.013 0.000 1.249 137 I CA 1.012 62.304 61.300 -0.014 0.000 1.458 137 I CB -0.290 37.700 38.000 -0.017 0.000 1.093 137 I HN 0.374 nan 8.210 nan 0.000 0.466 138 A N 1.531 124.347 122.820 -0.007 0.000 2.066 138 A HA 0.036 4.356 4.320 0.001 0.000 0.218 138 A C 2.164 179.742 177.584 -0.010 0.000 1.157 138 A CA 1.640 53.670 52.037 -0.011 0.000 0.670 138 A CB -0.473 18.522 19.000 -0.010 0.000 0.804 138 A HN 0.585 nan 8.150 nan 0.000 0.453 139 V N -5.497 114.413 119.914 -0.006 0.000 3.432 139 V HA 0.660 4.780 4.120 0.001 0.000 0.298 139 V C 0.562 176.653 176.094 -0.005 0.000 1.464 139 V CA 0.509 62.806 62.300 -0.004 0.000 1.046 139 V CB -0.306 31.517 31.823 0.001 0.000 0.887 139 V HN 0.925 nan 8.190 nan 0.000 0.441 140 G N 0.485 109.280 108.800 -0.009 0.000 2.340 140 G HA2 0.482 4.443 3.960 0.001 0.000 0.299 140 G HA3 0.482 4.443 3.960 0.001 0.000 0.299 140 G C -3.572 171.319 174.900 -0.015 0.000 1.291 140 G CA -0.273 44.822 45.100 -0.009 0.000 0.841 140 G HN 0.090 nan 8.290 nan 0.000 0.500 141 P HA 0.418 nan 4.420 nan 0.000 0.276 141 P C 0.752 178.033 177.300 -0.032 0.000 1.244 141 P CA 0.585 63.673 63.100 -0.020 0.000 0.801 141 P CB 1.696 33.389 31.700 -0.010 0.000 1.006 142 A N 2.759 125.546 122.820 -0.055 0.000 1.969 142 A HA 0.057 4.377 4.320 0.001 0.000 0.218 142 A C 1.298 178.814 177.584 -0.112 0.000 1.169 142 A CA 1.675 53.640 52.037 -0.120 0.000 0.635 142 A CB -0.735 18.169 19.000 -0.160 0.000 0.810 142 A HN 0.759 nan 8.150 nan 0.000 0.445 143 M N -3.555 116.034 119.600 -0.019 0.000 3.472 143 M HA 0.434 4.915 4.480 0.001 0.000 0.293 143 M C -0.621 175.716 176.300 0.062 0.000 1.316 143 M CA -0.344 55.001 55.300 0.074 0.000 0.857 143 M CB 1.279 34.005 32.600 0.210 0.000 1.708 143 M HN 0.142 nan 8.290 nan 0.000 0.505 144 S N -0.088 115.658 115.700 0.078 0.000 2.646 144 S HA 0.462 4.932 4.470 0.001 0.000 0.276 144 S C 0.670 175.300 174.600 0.051 0.000 1.222 144 S CA -0.594 57.636 58.200 0.050 0.000 1.014 144 S CB 2.144 65.368 63.200 0.041 0.000 0.991 144 S HN 0.892 nan 8.310 nan 0.000 0.533 145 R N -0.195 120.326 120.500 0.035 0.000 2.096 145 R HA -0.102 4.239 4.340 0.001 0.000 0.240 145 R C 1.695 178.014 176.300 0.032 0.000 1.139 145 R CA 1.358 57.477 56.100 0.033 0.000 0.952 145 R CB -0.666 29.648 30.300 0.024 0.000 0.854 145 R HN 0.678 nan 8.270 nan 0.000 0.436 146 L N 1.304 122.542 121.223 0.025 0.000 2.013 146 L HA -0.245 4.096 4.340 0.001 0.000 0.212 146 L C 2.396 179.278 176.870 0.019 0.000 1.073 146 L CA 1.812 56.662 54.840 0.018 0.000 0.753 146 L CB -1.064 41.002 42.059 0.012 0.000 0.890 146 L HN 0.274 nan 8.230 nan 0.000 0.432 147 Q N -1.567 118.253 119.800 0.032 0.000 2.084 147 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 147 Q C 2.263 178.293 176.000 0.050 0.000 0.978 147 Q CA 1.644 57.468 55.803 0.035 0.000 0.844 147 Q CB -0.229 28.556 28.738 0.078 0.000 0.898 147 Q HN 0.589 nan 8.270 nan 0.000 0.426 148 A N 1.419 124.282 122.820 0.072 0.000 1.877 148 A HA -0.240 4.080 4.320 0.001 0.000 0.216 148 A C 1.845 179.454 177.584 0.041 0.000 1.186 148 A CA 1.601 53.682 52.037 0.074 0.000 0.620 148 A CB -0.472 18.573 19.000 0.074 0.000 0.822 148 A HN 0.366 nan 8.150 nan 0.000 0.443 149 E N -0.012 120.205 120.200 0.028 0.000 2.085 149 E HA -0.137 4.214 4.350 0.001 0.000 0.194 149 E C 2.269 178.871 176.600 0.003 0.000 0.994 149 E CA 0.998 57.407 56.400 0.015 0.000 0.801 149 E CB -0.342 29.365 29.700 0.012 0.000 0.743 149 E HN 0.616 nan 8.360 nan 0.000 0.453 150 A N 1.415 124.234 122.820 -0.003 0.000 1.898 150 A HA -0.155 4.166 4.320 0.001 0.000 0.216 150 A C 2.196 179.765 177.584 -0.026 0.000 1.181 150 A CA 1.000 53.027 52.037 -0.017 0.000 0.620 150 A CB -0.524 18.460 19.000 -0.026 0.000 0.819 150 A HN 0.199 nan 8.150 nan 0.000 0.442 151 L N -0.150 121.058 121.223 -0.026 0.000 2.017 151 L HA -0.108 4.232 4.340 0.001 0.000 0.208 151 L C 2.345 179.204 176.870 -0.019 0.000 1.073 151 L CA 1.598 56.417 54.840 -0.035 0.000 0.745 151 L CB -0.565 41.476 42.059 -0.029 0.000 0.894 151 L HN 0.420 nan 8.230 nan 0.000 0.432 152 L N -1.420 119.802 121.223 -0.003 0.000 2.021 152 L HA -0.302 4.038 4.340 0.001 0.000 0.215 152 L C 2.524 179.384 176.870 -0.016 0.000 1.074 152 L CA 1.169 56.006 54.840 -0.005 0.000 0.760 152 L CB -0.689 41.371 42.059 0.001 0.000 0.889 152 L HN 0.336 nan 8.230 nan 0.000 0.433 153 L N 0.005 121.219 121.223 -0.015 0.000 1.994 153 L HA -0.259 4.082 4.340 0.001 0.000 0.208 153 L C 2.555 179.417 176.870 -0.014 0.000 1.071 153 L CA 2.121 56.952 54.840 -0.017 0.000 0.745 153 L CB -0.997 41.053 42.059 -0.015 0.000 0.892 153 L HN 0.364 nan 8.230 nan 0.000 0.431 154 E N -0.806 119.384 120.200 -0.017 0.000 2.058 154 E HA -0.182 4.168 4.350 0.001 0.000 0.194 154 E C 2.128 178.733 176.600 0.008 0.000 0.997 154 E CA 1.692 58.085 56.400 -0.011 0.000 0.801 154 E CB 0.017 29.696 29.700 -0.034 0.000 0.746 154 E HN 0.257 nan 8.360 nan 0.000 0.450 155 V N 0.189 120.096 119.914 -0.011 0.000 2.358 155 V HA -0.224 3.896 4.120 0.001 0.000 0.246 155 V C 2.440 178.545 176.094 0.018 0.000 1.047 155 V CA 1.742 64.044 62.300 0.003 0.000 1.035 155 V CB -0.633 31.175 31.823 -0.025 0.000 0.658 155 V HN 0.276 nan 8.190 nan 0.000 0.452 156 S N -0.387 115.301 115.700 -0.021 0.000 2.365 156 S HA -0.285 4.185 4.470 0.001 0.000 0.225 156 S C 2.464 177.032 174.600 -0.054 0.000 1.039 156 S CA 2.336 60.501 58.200 -0.058 0.000 1.033 156 S CB -0.363 62.805 63.200 -0.054 0.000 0.887 156 S HN 0.711 nan 8.310 nan 0.000 0.447 157 R N 0.112 120.603 120.500 -0.015 0.000 2.066 157 R HA -0.059 4.281 4.340 0.001 0.000 0.232 157 R C 1.997 178.297 176.300 -0.000 0.000 1.131 157 R CA 2.044 58.136 56.100 -0.012 0.000 0.955 157 R CB -1.899 28.404 30.300 0.005 0.000 0.851 157 R HN 0.671 nan 8.270 nan 0.000 0.432 158 Y N 2.091 122.347 120.300 -0.074 0.000 2.151 158 Y HA -0.252 4.299 4.550 0.001 0.000 0.284 158 Y C 2.584 178.429 175.900 -0.092 0.000 1.166 158 Y CA 2.658 60.715 58.100 -0.071 0.000 1.163 158 Y CB -0.396 38.025 38.460 -0.065 0.000 0.974 158 Y HN 0.332 nan 8.280 nan 0.000 0.511 159 T N -0.999 113.521 114.554 -0.056 0.000 2.708 159 T HA -0.276 4.074 4.350 0.001 0.000 0.266 159 T C 2.054 176.610 174.700 -0.240 0.000 1.037 159 T CA 1.564 63.519 62.100 -0.242 0.000 1.146 159 T CB -1.150 67.499 68.868 -0.365 0.000 0.865 159 T HN 0.565 nan 8.240 nan 0.000 0.435 160 c N 1.914 120.409 118.600 -0.175 0.000 2.435 160 c HA -0.022 4.549 4.570 0.001 0.000 0.279 160 c C 3.025 177.074 174.090 -0.068 0.000 1.321 160 c CA 1.101 57.369 56.329 -0.102 0.000 1.752 160 c CB -1.454 40.996 42.510 -0.098 0.000 1.959 160 c HN 0.780 nan 8.230 nan 0.000 0.500 161 D N -0.099 120.230 120.400 -0.117 0.000 2.149 161 D HA -0.133 4.507 4.640 0.001 0.000 0.198 161 D C 1.885 178.103 176.300 -0.136 0.000 0.990 161 D CA 1.580 55.503 54.000 -0.129 0.000 0.839 161 D CB -0.582 40.117 40.800 -0.170 0.000 0.948 161 D HN 0.594 nan 8.370 nan 0.000 0.460 162 L N -0.087 121.029 121.223 -0.178 0.000 2.131 162 L HA -0.037 4.303 4.340 0.001 0.000 0.210 162 L C 3.350 180.212 176.870 -0.013 0.000 1.092 162 L CA 1.038 55.807 54.840 -0.118 0.000 0.759 162 L CB -0.361 41.654 42.059 -0.075 0.000 0.903 162 L HN 0.371 nan 8.230 nan 0.000 0.435 163 A N -0.712 122.154 122.820 0.076 0.000 1.978 163 A HA -0.272 4.048 4.320 0.001 0.000 0.220 163 A C 2.252 179.835 177.584 -0.002 0.000 1.170 163 A CA 1.557 53.634 52.037 0.067 0.000 0.636 163 A CB -0.477 18.586 19.000 0.106 0.000 0.810 163 A HN 0.461 nan 8.150 nan 0.000 0.448 164 Q N -1.434 118.355 119.800 -0.018 0.000 2.364 164 Q HA -0.159 4.181 4.340 0.001 0.000 0.207 164 Q C 2.102 178.084 176.000 -0.031 0.000 0.970 164 Q CA 1.393 57.180 55.803 -0.027 0.000 0.888 164 Q CB -0.130 28.587 28.738 -0.035 0.000 0.951 164 Q HN 0.730 nan 8.270 nan 0.000 0.469 165 R N -0.439 120.038 120.500 -0.038 0.000 2.359 165 R HA 0.247 4.587 4.340 0.001 0.000 0.231 165 R C 1.280 177.557 176.300 -0.038 0.000 0.913 165 R CA 0.970 57.048 56.100 -0.036 0.000 1.075 165 R CB -0.131 30.146 30.300 -0.039 0.000 1.087 165 R HN 0.429 nan 8.270 nan 0.000 0.515 166 G N -1.254 107.520 108.800 -0.045 0.000 2.218 166 G HA2 -0.188 3.773 3.960 0.001 0.000 0.216 166 G HA3 -0.188 3.773 3.960 0.001 0.000 0.216 166 G C 0.290 175.136 174.900 -0.090 0.000 0.994 166 G CA -0.027 45.040 45.100 -0.054 0.000 0.637 166 G HN 0.637 nan 8.290 nan 0.000 0.505 167 V N 2.382 122.221 119.914 -0.125 0.000 2.529 167 V HA 0.438 4.558 4.120 0.001 0.000 0.292 167 V C 1.681 177.599 176.094 -0.292 0.000 1.028 167 V CA 1.546 63.693 62.300 -0.256 0.000 1.074 167 V CB 1.187 32.782 31.823 -0.380 0.000 0.958 167 V HN 0.800 nan 8.190 nan 0.000 0.481 168 T N 1.807 116.180 114.554 -0.301 0.000 2.975 168 T HA 0.333 4.684 4.350 0.001 0.000 0.257 168 T C -0.167 174.389 174.700 -0.240 0.000 1.003 168 T CA -0.070 61.908 62.100 -0.203 0.000 0.932 168 T CB 0.273 69.082 68.868 -0.099 0.000 1.087 168 T HN 0.309 nan 8.240 nan 0.000 0.512 169 L N 1.152 122.135 121.223 -0.400 0.000 2.438 169 L HA 0.761 5.101 4.340 0.001 0.000 0.270 169 L C -1.945 174.685 176.870 -0.399 0.000 0.972 169 L CA -1.234 53.455 54.840 -0.252 0.000 0.831 169 L CB 1.465 43.465 42.059 -0.099 0.000 1.273 169 L HN 0.098 nan 8.230 nan 0.000 0.405 170 F N 2.374 122.348 119.950 0.041 0.000 2.541 170 F HA 0.894 5.422 4.527 0.001 0.000 0.331 170 F C 0.941 176.779 175.800 0.063 0.000 1.057 170 F CA -0.361 57.666 58.000 0.045 0.000 0.975 170 F CB 2.269 41.288 39.000 0.032 0.000 1.246 170 F HN 0.575 nan 8.300 nan 0.000 0.484 171 G N 0.153 109.120 108.800 0.278 0.000 2.638 171 G HA2 0.605 4.565 3.960 0.001 0.000 0.302 171 G HA3 0.605 4.565 3.960 0.001 0.000 0.302 171 G C -1.752 173.258 174.900 0.184 0.000 1.365 171 G CA -0.893 44.323 45.100 0.193 0.000 0.987 171 G HN 0.690 nan 8.290 nan 0.000 0.495 172 V N -0.194 119.805 119.914 0.142 0.000 2.667 172 V HA 1.051 5.172 4.120 0.001 0.000 0.308 172 V C 0.369 176.518 176.094 0.092 0.000 1.048 172 V CA -0.126 62.240 62.300 0.109 0.000 0.928 172 V CB 1.334 33.204 31.823 0.078 0.000 1.004 172 V HN 1.394 nan 8.190 nan 0.000 0.444 173 G N 2.751 111.600 108.800 0.081 0.000 2.687 173 G HA2 0.817 4.777 3.960 0.001 0.000 0.291 173 G HA3 0.817 4.777 3.960 0.001 0.000 0.291 173 G C -1.455 173.481 174.900 0.061 0.000 1.420 173 G CA -0.230 44.911 45.100 0.069 0.000 0.796 173 G HN 1.223 nan 8.290 nan 0.000 0.485 174 E N -1.630 118.605 120.200 0.057 0.000 2.460 174 E HA 0.823 5.173 4.350 0.001 0.000 0.277 174 E C -1.777 174.862 176.600 0.066 0.000 1.010 174 E CA -1.096 55.342 56.400 0.063 0.000 0.838 174 E CB 2.097 31.836 29.700 0.066 0.000 1.448 174 E HN 0.910 nan 8.360 nan 0.000 0.462 175 L N -0.407 120.864 121.223 0.079 0.000 2.710 175 L HA 0.745 5.085 4.340 0.001 0.000 0.262 175 L C -1.337 175.600 176.870 0.112 0.000 0.940 175 L CA 0.671 55.558 54.840 0.079 0.000 0.944 175 L CB 1.976 44.070 42.059 0.058 0.000 1.348 175 L HN 0.966 nan 8.230 nan 0.000 0.425 176 G N 5.408 114.287 108.800 0.132 0.000 1.885 176 G HA2 0.385 4.346 3.960 0.001 0.000 0.309 176 G HA3 0.385 4.346 3.960 0.001 0.000 0.309 176 G C -1.018 173.990 174.900 0.180 0.000 1.751 176 G CA -0.866 44.361 45.100 0.212 0.000 0.949 176 G HN 0.247 nan 8.290 nan 0.000 0.564 177 M N 1.661 121.366 119.600 0.175 0.000 2.260 177 M HA 0.372 4.853 4.480 0.001 0.000 0.348 177 M C 1.411 177.868 176.300 0.261 0.000 1.342 177 M CA 1.140 56.568 55.300 0.213 0.000 1.040 177 M CB 0.104 32.845 32.600 0.235 0.000 1.810 177 M HN 1.922 nan 8.290 nan 0.000 0.453 178 A N 3.121 126.038 122.820 0.162 0.000 3.410 178 A HA -0.248 4.073 4.320 0.001 0.000 0.253 178 A C 1.239 178.693 177.584 -0.218 0.000 1.178 178 A CA 1.133 53.189 52.037 0.032 0.000 1.334 178 A CB -2.310 16.791 19.000 0.167 0.000 1.097 178 A HN 0.908 nan 8.150 nan 0.000 0.921 179 N N 1.224 119.733 118.700 -0.320 0.000 2.364 179 N HA -0.129 4.612 4.740 0.001 0.000 0.183 179 N C 1.290 176.697 175.510 -0.171 0.000 1.022 179 N CA 2.589 55.364 53.050 -0.459 0.000 0.883 179 N CB -1.626 36.691 38.487 -0.283 0.000 0.965 179 N HN 1.186 nan 8.380 nan 0.000 0.438 180 T N -4.713 109.813 114.554 -0.047 0.000 3.035 180 T HA -0.013 4.338 4.350 0.001 0.000 0.268 180 T C 1.632 176.375 174.700 0.072 0.000 1.109 180 T CA 1.309 63.458 62.100 0.082 0.000 1.119 180 T CB -0.775 68.158 68.868 0.108 0.000 0.900 180 T HN 0.140 nan 8.240 nan 0.000 0.503 181 T N 2.897 117.436 114.554 -0.026 0.000 2.698 181 T HA 0.034 4.385 4.350 0.001 0.000 0.260 181 T C -0.501 174.188 174.700 -0.018 0.000 1.044 181 T CA 1.239 63.326 62.100 -0.023 0.000 1.149 181 T CB -1.114 67.722 68.868 -0.053 0.000 0.864 181 T HN 0.393 nan 8.240 nan 0.000 0.419 182 P HA -0.007 nan 4.420 nan 0.000 0.218 182 P C 1.371 178.654 177.300 -0.029 0.000 1.148 182 P CA 1.247 64.325 63.100 -0.036 0.000 0.822 182 P CB -0.245 31.441 31.700 -0.023 0.000 0.784 183 A N 0.640 123.441 122.820 -0.033 0.000 1.908 183 A HA -0.124 4.196 4.320 0.001 0.000 0.218 183 A C 2.473 180.042 177.584 -0.025 0.000 1.181 183 A CA 2.411 54.394 52.037 -0.091 0.000 0.627 183 A CB -1.572 17.334 19.000 -0.156 0.000 0.818 183 A HN 0.232 nan 8.150 nan 0.000 0.445 184 A N -0.281 122.637 122.820 0.164 0.000 1.930 184 A HA 0.192 4.513 4.320 0.001 0.000 0.217 184 A C 2.506 180.134 177.584 0.074 0.000 1.175 184 A CA 2.011 54.180 52.037 0.220 0.000 0.627 184 A CB -1.008 18.107 19.000 0.192 0.000 0.815 184 A HN 1.061 nan 8.150 nan 0.000 0.443 185 A N -0.102 122.727 122.820 0.015 0.000 1.883 185 A HA -0.188 4.133 4.320 0.001 0.000 0.217 185 A C 2.283 179.816 177.584 -0.085 0.000 1.186 185 A CA 1.970 53.986 52.037 -0.036 0.000 0.624 185 A CB -0.625 18.347 19.000 -0.047 0.000 0.822 185 A HN 0.538 nan 8.150 nan 0.000 0.444 186 M N -0.740 118.807 119.600 -0.087 0.000 2.080 186 M HA -0.149 4.331 4.480 0.001 0.000 0.260 186 M C 2.167 178.427 176.300 -0.067 0.000 1.068 186 M CA 1.544 56.757 55.300 -0.145 0.000 1.109 186 M CB -0.741 31.862 32.600 0.005 0.000 1.342 186 M HN 0.256 nan 8.290 nan 0.000 0.405 187 V N -0.110 119.816 119.914 0.019 0.000 2.343 187 V HA -0.263 3.857 4.120 0.001 0.000 0.247 187 V C 2.612 178.713 176.094 0.011 0.000 1.051 187 V CA 2.210 64.548 62.300 0.063 0.000 1.036 187 V CB -0.729 31.148 31.823 0.090 0.000 0.654 187 V HN 0.555 nan 8.190 nan 0.000 0.451 188 S N -0.426 115.268 115.700 -0.011 0.000 2.359 188 S HA -0.187 4.284 4.470 0.001 0.000 0.224 188 S C 1.980 176.535 174.600 -0.076 0.000 1.035 188 S CA 2.112 60.290 58.200 -0.036 0.000 1.018 188 S CB -0.240 62.943 63.200 -0.028 0.000 0.876 188 S HN 0.322 nan 8.310 nan 0.000 0.448 189 V N 0.924 120.748 119.914 -0.149 0.000 2.261 189 V HA -0.082 4.038 4.120 0.001 0.000 0.246 189 V C 2.219 178.195 176.094 -0.197 0.000 1.047 189 V CA 1.992 64.151 62.300 -0.235 0.000 1.015 189 V CB -0.945 30.645 31.823 -0.387 0.000 0.642 189 V HN 0.496 nan 8.190 nan 0.000 0.446 190 F N 1.153 121.076 119.950 -0.045 0.000 2.234 190 F HA -0.116 4.412 4.527 0.001 0.000 0.299 190 F C 2.602 178.364 175.800 -0.063 0.000 1.087 190 F CA 1.681 59.657 58.000 -0.040 0.000 1.340 190 F CB -1.126 37.850 39.000 -0.040 0.000 1.031 190 F HN 0.352 nan 8.300 nan 0.000 0.500 191 T N -3.943 110.623 114.554 0.020 0.000 3.044 191 T HA 0.373 4.724 4.350 0.001 0.000 0.250 191 T C 1.736 176.385 174.700 -0.085 0.000 1.081 191 T CA 0.531 62.494 62.100 -0.228 0.000 1.040 191 T CB 0.024 68.475 68.868 -0.696 0.000 0.962 191 T HN 0.409 nan 8.240 nan 0.000 0.506 192 G N 1.143 109.926 108.800 -0.029 0.000 2.153 192 G HA2 -0.245 3.716 3.960 0.001 0.000 0.252 192 G HA3 -0.245 3.716 3.960 0.001 0.000 0.252 192 G C 0.092 174.986 174.900 -0.010 0.000 0.994 192 G CA 0.198 45.296 45.100 -0.003 0.000 0.698 192 G HN 0.742 nan 8.290 nan 0.000 0.521 193 S N -0.313 115.365 115.700 -0.036 0.000 2.586 193 S HA 0.480 4.951 4.470 0.001 0.000 0.274 193 S C 0.131 174.725 174.600 -0.011 0.000 1.281 193 S CA -0.260 57.929 58.200 -0.018 0.000 1.035 193 S CB 1.679 64.863 63.200 -0.026 0.000 0.962 193 S HN 0.484 nan 8.310 nan 0.000 0.512 194 D N 0.805 121.204 120.400 -0.002 0.000 2.372 194 D HA 0.401 5.041 4.640 0.001 0.000 0.243 194 D C 1.096 177.395 176.300 -0.003 0.000 1.121 194 D CA 0.120 54.117 54.000 -0.004 0.000 0.898 194 D CB 0.734 41.533 40.800 -0.002 0.000 1.202 194 D HN 0.462 nan 8.370 nan 0.000 0.428 195 A N 3.375 126.191 122.820 -0.006 0.000 1.917 195 A HA -0.227 4.093 4.320 0.001 0.000 0.219 195 A C 2.228 179.810 177.584 -0.003 0.000 1.182 195 A CA 2.638 54.673 52.037 -0.003 0.000 0.633 195 A CB -1.340 17.654 19.000 -0.010 0.000 0.819 195 A HN 0.679 nan 8.150 nan 0.000 0.448 196 K N 0.040 120.435 120.400 -0.007 0.000 2.103 196 K HA -0.166 4.155 4.320 0.001 0.000 0.207 196 K C 1.724 178.319 176.600 -0.009 0.000 1.048 196 K CA 1.819 58.099 56.287 -0.011 0.000 0.930 196 K CB -0.840 31.654 32.500 -0.010 0.000 0.716 196 K HN 0.780 nan 8.250 nan 0.000 0.444 197 E N -0.022 120.177 120.200 -0.001 0.000 2.268 197 E HA -0.074 4.277 4.350 0.001 0.000 0.195 197 E C 1.689 178.293 176.600 0.006 0.000 0.995 197 E CA 1.436 57.838 56.400 0.004 0.000 0.836 197 E CB 0.114 29.822 29.700 0.013 0.000 0.763 197 E HN 0.574 nan 8.360 nan 0.000 0.491 198 V N -2.769 117.153 119.914 0.014 0.000 3.477 198 V HA 0.212 4.332 4.120 0.001 0.000 0.297 198 V C 0.476 176.567 176.094 -0.005 0.000 1.433 198 V CA -0.442 61.879 62.300 0.034 0.000 1.052 198 V CB 0.600 32.495 31.823 0.120 0.000 0.895 198 V HN -0.194 nan 8.190 nan 0.000 0.438 199 V N 2.512 122.411 119.914 -0.026 0.000 2.406 199 V HA 0.786 4.907 4.120 0.001 0.000 0.272 199 V C 1.084 177.118 176.094 -0.100 0.000 1.043 199 V CA 0.732 63.005 62.300 -0.045 0.000 0.915 199 V CB 0.624 32.432 31.823 -0.025 0.000 0.988 199 V HN 0.548 nan 8.190 nan 0.000 0.466 200 G N 2.661 111.366 108.800 -0.157 0.000 2.753 200 G HA2 0.585 4.546 3.960 0.001 0.000 0.285 200 G HA3 0.585 4.546 3.960 0.001 0.000 0.285 200 G C 0.680 175.516 174.900 -0.107 0.000 1.344 200 G CA 0.051 45.051 45.100 -0.166 0.000 1.050 200 G HN 0.785 nan 8.290 nan 0.000 0.532 201 I N -0.599 119.917 120.570 -0.091 0.000 3.428 201 I HA 0.457 4.627 4.170 0.001 0.000 0.286 201 I C 2.041 178.129 176.117 -0.049 0.000 1.287 201 I CA 1.174 62.438 61.300 -0.060 0.000 1.396 201 I CB -1.510 36.462 38.000 -0.046 0.000 1.062 201 I HN 1.767 nan 8.210 nan 0.000 0.471 202 G N 0.621 109.387 108.800 -0.057 0.000 2.634 202 G HA2 0.016 3.976 3.960 0.001 0.000 0.309 202 G HA3 0.016 3.976 3.960 0.001 0.000 0.309 202 G C 0.942 175.839 174.900 -0.005 0.000 1.265 202 G CA 0.754 45.840 45.100 -0.023 0.000 0.998 202 G HN 2.256 nan 8.290 nan 0.000 0.551 203 A N 0.590 123.416 122.820 0.010 0.000 3.056 203 A HA 0.529 4.849 4.320 0.001 0.000 0.274 203 A C 1.010 178.602 177.584 0.012 0.000 1.661 203 A CA 0.926 52.975 52.037 0.021 0.000 1.363 203 A CB -0.967 18.057 19.000 0.040 0.000 1.139 203 A HN 1.556 nan 8.150 nan 0.000 0.598 204 N N -0.766 117.935 118.700 0.002 0.000 2.758 204 N HA -0.149 4.591 4.740 0.001 0.000 0.248 204 N C -0.409 175.094 175.510 -0.012 0.000 1.076 204 N CA 0.692 53.740 53.050 -0.003 0.000 0.696 204 N CB -1.429 37.061 38.487 0.006 0.000 0.979 204 N HN 0.618 nan 8.380 nan 0.000 0.550 205 L N 1.330 122.539 121.223 -0.024 0.000 2.410 205 L HA 0.331 4.671 4.340 0.001 0.000 0.273 205 L C -1.595 175.255 176.870 -0.033 0.000 1.152 205 L CA -0.862 53.956 54.840 -0.036 0.000 0.855 205 L CB 0.214 42.243 42.059 -0.050 0.000 1.129 205 L HN -0.007 nan 8.230 nan 0.000 0.463 206 P HA 0.152 nan 4.420 nan 0.000 0.268 206 P C -2.205 175.076 177.300 -0.032 0.000 1.205 206 P CA -0.791 62.292 63.100 -0.029 0.000 0.771 206 P CB -0.213 31.471 31.700 -0.028 0.000 0.858 207 P HA -0.246 nan 4.420 nan 0.000 0.217 207 P C 1.820 179.103 177.300 -0.029 0.000 1.148 207 P CA 2.178 65.262 63.100 -0.028 0.000 0.828 207 P CB -0.282 31.404 31.700 -0.023 0.000 0.783 208 S N -0.672 115.011 115.700 -0.028 0.000 2.368 208 S HA -0.107 4.363 4.470 0.001 0.000 0.225 208 S C 2.313 176.892 174.600 -0.035 0.000 1.030 208 S CA 1.917 60.100 58.200 -0.029 0.000 0.999 208 S CB -1.310 61.875 63.200 -0.026 0.000 0.844 208 S HN 0.466 nan 8.310 nan 0.000 0.459 209 R N 1.148 121.623 120.500 -0.042 0.000 2.328 209 R HA 0.333 4.674 4.340 0.001 0.000 0.207 209 R C 2.031 178.298 176.300 -0.054 0.000 1.056 209 R CA 1.197 57.265 56.100 -0.053 0.000 1.016 209 R CB -1.518 28.743 30.300 -0.065 0.000 0.872 209 R HN 0.752 nan 8.270 nan 0.000 0.471 210 I N 0.690 121.233 120.570 -0.046 0.000 2.163 210 I HA -0.290 3.880 4.170 0.001 0.000 0.243 210 I C 1.658 177.751 176.117 -0.042 0.000 1.085 210 I CA 1.659 62.932 61.300 -0.045 0.000 1.347 210 I CB -0.325 37.651 38.000 -0.040 0.000 1.044 210 I HN 0.313 nan 8.210 nan 0.000 0.408 211 D N 0.764 121.142 120.400 -0.037 0.000 2.133 211 D HA -0.258 4.383 4.640 0.001 0.000 0.192 211 D C 1.819 178.098 176.300 -0.036 0.000 1.001 211 D CA 1.747 55.727 54.000 -0.033 0.000 0.844 211 D CB -0.581 40.202 40.800 -0.029 0.000 0.944 211 D HN 0.328 nan 8.370 nan 0.000 0.447 212 N N 0.822 119.497 118.700 -0.043 0.000 2.120 212 N HA -0.180 4.561 4.740 0.001 0.000 0.188 212 N C 1.565 177.045 175.510 -0.051 0.000 1.024 212 N CA 1.452 54.473 53.050 -0.048 0.000 0.852 212 N CB -0.021 38.431 38.487 -0.059 0.000 1.003 212 N HN 0.068 nan 8.380 nan 0.000 0.424 213 K N -0.257 120.110 120.400 -0.055 0.000 2.057 213 K HA -0.079 4.241 4.320 0.001 0.000 0.207 213 K C 1.691 178.268 176.600 -0.039 0.000 1.049 213 K CA 1.191 57.445 56.287 -0.054 0.000 0.931 213 K CB -0.106 32.360 32.500 -0.057 0.000 0.714 213 K HN 0.045 nan 8.250 nan 0.000 0.440 214 V N 1.617 121.511 119.914 -0.035 0.000 2.295 214 V HA -0.272 3.848 4.120 0.001 0.000 0.246 214 V C 2.496 178.575 176.094 -0.026 0.000 1.049 214 V CA 2.535 64.819 62.300 -0.027 0.000 1.024 214 V CB -1.091 30.717 31.823 -0.024 0.000 0.648 214 V HN 0.678 nan 8.190 nan 0.000 0.447 215 D N -0.535 119.848 120.400 -0.028 0.000 2.123 215 D HA -0.189 4.451 4.640 0.001 0.000 0.196 215 D C 2.135 178.419 176.300 -0.027 0.000 0.992 215 D CA 1.885 55.869 54.000 -0.026 0.000 0.833 215 D CB -0.539 40.245 40.800 -0.027 0.000 0.954 215 D HN 0.272 nan 8.370 nan 0.000 0.455 216 V N 0.477 120.372 119.914 -0.032 0.000 2.295 216 V HA -0.205 3.916 4.120 0.001 0.000 0.246 216 V C 2.981 179.058 176.094 -0.028 0.000 1.049 216 V CA 1.589 63.870 62.300 -0.031 0.000 1.024 216 V CB -0.274 31.525 31.823 -0.039 0.000 0.648 216 V HN 0.521 nan 8.190 nan 0.000 0.447 217 V N 0.073 119.971 119.914 -0.026 0.000 2.287 217 V HA -0.281 3.840 4.120 0.001 0.000 0.248 217 V C 2.624 178.702 176.094 -0.027 0.000 1.053 217 V CA 2.177 64.463 62.300 -0.024 0.000 1.027 217 V CB -0.817 30.997 31.823 -0.016 0.000 0.646 217 V HN 0.500 nan 8.190 nan 0.000 0.447 218 R N -0.275 120.211 120.500 -0.025 0.000 2.081 218 R HA -0.151 4.190 4.340 0.001 0.000 0.235 218 R C 2.516 178.801 176.300 -0.025 0.000 1.131 218 R CA 1.517 57.602 56.100 -0.025 0.000 0.960 218 R CB -0.413 29.874 30.300 -0.021 0.000 0.856 218 R HN 0.451 nan 8.270 nan 0.000 0.436 219 R N 0.530 121.015 120.500 -0.024 0.000 2.081 219 R HA -0.095 4.245 4.340 0.001 0.000 0.235 219 R C 2.407 178.693 176.300 -0.024 0.000 1.131 219 R CA 1.480 57.567 56.100 -0.022 0.000 0.960 219 R CB -0.415 29.873 30.300 -0.020 0.000 0.856 219 R HN 0.231 nan 8.270 nan 0.000 0.436 220 A N 0.945 123.749 122.820 -0.027 0.000 1.908 220 A HA -0.184 4.137 4.320 0.001 0.000 0.218 220 A C 2.119 179.681 177.584 -0.037 0.000 1.181 220 A CA 1.449 53.468 52.037 -0.030 0.000 0.627 220 A CB -0.523 18.458 19.000 -0.031 0.000 0.818 220 A HN 0.222 nan 8.150 nan 0.000 0.445 221 I N -0.537 120.008 120.570 -0.041 0.000 2.193 221 I HA -0.213 3.957 4.170 0.001 0.000 0.240 221 I C 3.004 179.098 176.117 -0.039 0.000 1.084 221 I CA 0.947 62.218 61.300 -0.049 0.000 1.365 221 I CB -0.448 37.520 38.000 -0.054 0.000 1.064 221 I HN 0.338 nan 8.210 nan 0.000 0.410 222 A N 1.165 123.966 122.820 -0.031 0.000 1.883 222 A HA -0.208 4.113 4.320 0.001 0.000 0.217 222 A C 2.330 179.900 177.584 -0.023 0.000 1.186 222 A CA 1.732 53.755 52.037 -0.025 0.000 0.624 222 A CB -0.915 18.073 19.000 -0.021 0.000 0.822 222 A HN 0.393 nan 8.150 nan 0.000 0.444 223 I N -0.268 120.288 120.570 -0.022 0.000 2.252 223 I HA -0.220 3.951 4.170 0.001 0.000 0.245 223 I C 1.992 178.096 176.117 -0.021 0.000 1.102 223 I CA 1.270 62.559 61.300 -0.019 0.000 1.385 223 I CB -0.329 37.661 38.000 -0.017 0.000 1.064 223 I HN 0.392 nan 8.210 nan 0.000 0.414 224 N N 0.066 118.751 118.700 -0.027 0.000 2.415 224 N HA -0.061 4.680 4.740 0.001 0.000 0.176 224 N C -0.089 175.403 175.510 -0.031 0.000 1.042 224 N CA 0.305 53.338 53.050 -0.028 0.000 0.902 224 N CB 0.207 38.673 38.487 -0.034 0.000 0.986 224 N HN 0.214 nan 8.380 nan 0.000 0.447 225 Q N 0.208 119.986 119.800 -0.036 0.000 2.453 225 Q HA -0.114 4.226 4.340 0.001 0.000 0.330 225 Q C -2.453 173.522 176.000 -0.043 0.000 1.417 225 Q CA 0.466 56.248 55.803 -0.036 0.000 0.902 225 Q CB -1.665 27.058 28.738 -0.024 0.000 1.154 225 Q HN 0.411 nan 8.270 nan 0.000 0.395 226 P HA 0.082 nan 4.420 nan 0.000 0.275 226 P C 0.045 177.300 177.300 -0.076 0.000 1.227 226 P CA -0.144 62.910 63.100 -0.077 0.000 0.781 226 P CB 0.604 32.229 31.700 -0.125 0.000 0.906 227 N N 4.098 122.768 118.700 -0.050 0.000 2.420 227 N HA 0.171 4.912 4.740 0.001 0.000 0.249 227 N C -1.732 173.765 175.510 -0.021 0.000 1.033 227 N CA -2.531 50.503 53.050 -0.027 0.000 0.944 227 N CB 0.457 38.943 38.487 -0.001 0.000 1.113 227 N HN 0.117 nan 8.380 nan 0.000 0.502 228 P HA -0.117 nan 4.420 nan 0.000 0.221 228 P C 0.898 178.295 177.300 0.161 0.000 1.145 228 P CA 1.285 64.397 63.100 0.021 0.000 0.795 228 P CB 0.122 31.836 31.700 0.023 0.000 0.775 229 R N -0.209 120.351 120.500 0.100 0.000 2.310 229 R HA 0.046 4.386 4.340 0.001 0.000 0.202 229 R C 0.670 177.032 176.300 0.103 0.000 0.933 229 R CA 0.820 56.981 56.100 0.101 0.000 1.054 229 R CB -1.104 29.233 30.300 0.062 0.000 0.985 229 R HN 0.125 nan 8.270 nan 0.000 0.489 230 D N -1.008 119.460 120.400 0.113 0.000 2.420 230 D HA 0.299 4.940 4.640 0.001 0.000 0.255 230 D C 1.236 177.629 176.300 0.155 0.000 1.185 230 D CA -0.058 54.002 54.000 0.100 0.000 0.904 230 D CB 0.953 41.787 40.800 0.058 0.000 1.102 230 D HN 0.062 nan 8.370 nan 0.000 0.534 231 G N 2.948 111.869 108.800 0.201 0.000 2.442 231 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 231 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 231 G C 1.564 176.579 174.900 0.192 0.000 1.141 231 G CA 0.475 45.747 45.100 0.287 0.000 0.763 231 G HN 0.605 nan 8.290 nan 0.000 0.554 232 I N 0.470 121.105 120.570 0.108 0.000 2.439 232 I HA -0.085 4.085 4.170 0.001 0.000 0.251 232 I C 2.339 178.493 176.117 0.062 0.000 1.139 232 I CA 1.266 62.611 61.300 0.075 0.000 1.438 232 I CB -0.150 37.880 38.000 0.051 0.000 1.085 232 I HN 0.143 nan 8.210 nan 0.000 0.427 233 D N 0.682 121.115 120.400 0.056 0.000 2.117 233 D HA -0.145 4.496 4.640 0.001 0.000 0.198 233 D C 2.183 178.485 176.300 0.003 0.000 0.982 233 D CA 1.141 55.157 54.000 0.026 0.000 0.828 233 D CB 0.209 41.019 40.800 0.018 0.000 0.967 233 D HN 0.028 nan 8.370 nan 0.000 0.464 234 V N 0.469 120.384 119.914 0.001 0.000 2.261 234 V HA -0.212 3.908 4.120 0.001 0.000 0.246 234 V C 2.672 178.748 176.094 -0.030 0.000 1.047 234 V CA 1.295 63.545 62.300 -0.083 0.000 1.015 234 V CB -0.595 31.071 31.823 -0.262 0.000 0.642 234 V HN 0.311 nan 8.190 nan 0.000 0.446 235 L N 0.868 122.124 121.223 0.055 0.000 2.013 235 L HA -0.236 4.105 4.340 0.001 0.000 0.212 235 L C 2.785 179.671 176.870 0.027 0.000 1.073 235 L CA 2.204 57.081 54.840 0.060 0.000 0.753 235 L CB -0.686 41.426 42.059 0.089 0.000 0.890 235 L HN 0.598 nan 8.230 nan 0.000 0.432 236 S N -0.904 114.813 115.700 0.028 0.000 2.383 236 S HA -0.179 4.292 4.470 0.001 0.000 0.227 236 S C 1.919 176.515 174.600 -0.005 0.000 1.026 236 S CA 0.897 59.111 58.200 0.022 0.000 0.981 236 S CB -0.146 63.074 63.200 0.034 0.000 0.818 236 S HN 0.380 nan 8.310 nan 0.000 0.472 237 K N 0.598 120.988 120.400 -0.017 0.000 2.029 237 K HA 0.123 4.444 4.320 0.001 0.000 0.205 237 K C 1.746 178.321 176.600 -0.041 0.000 1.042 237 K CA 1.424 57.693 56.287 -0.030 0.000 0.949 237 K CB -0.076 32.402 32.500 -0.038 0.000 0.740 237 K HN 0.454 nan 8.250 nan 0.000 0.442 238 V N -2.435 117.448 119.914 -0.051 0.000 3.176 238 V HA 0.365 4.486 4.120 0.001 0.000 0.332 238 V C 0.563 176.635 176.094 -0.037 0.000 1.414 238 V CA -0.260 62.009 62.300 -0.052 0.000 1.133 238 V CB 0.234 32.014 31.823 -0.071 0.000 1.088 238 V HN 0.216 nan 8.190 nan 0.000 0.473 239 G N 0.394 109.179 108.800 -0.025 0.000 2.882 239 G HA2 0.749 4.710 3.960 0.001 0.000 0.164 239 G HA3 0.749 4.710 3.960 0.001 0.000 0.164 239 G C 0.105 175.007 174.900 0.003 0.000 1.429 239 G CA -0.240 44.861 45.100 0.002 0.000 1.059 239 G HN 1.136 nan 8.290 nan 0.000 0.581 240 G N -2.643 106.157 108.800 0.000 0.000 2.623 240 G HA2 0.438 4.399 3.960 0.001 0.000 0.290 240 G HA3 0.438 4.399 3.960 0.001 0.000 0.290 240 G C 0.066 174.911 174.900 -0.092 0.000 1.437 240 G CA -0.623 44.408 45.100 -0.115 0.000 0.798 240 G HN 0.289 nan 8.290 nan 0.000 0.488 241 F N 0.348 120.250 119.950 -0.080 0.000 2.171 241 F HA -0.079 4.448 4.527 0.001 0.000 0.300 241 F C 2.740 178.522 175.800 -0.030 0.000 1.090 241 F CA 1.379 59.341 58.000 -0.063 0.000 1.293 241 F CB 0.131 39.073 39.000 -0.098 0.000 1.013 241 F HN 0.531 nan 8.300 nan 0.000 0.486 242 D N 0.726 121.219 120.400 0.156 0.000 2.097 242 D HA -0.173 4.468 4.640 0.001 0.000 0.195 242 D C 1.964 178.327 176.300 0.103 0.000 0.989 242 D CA 1.122 55.198 54.000 0.127 0.000 0.827 242 D CB -0.930 39.959 40.800 0.149 0.000 0.966 242 D HN 0.099 nan 8.370 nan 0.000 0.456 243 L N 0.623 121.912 121.223 0.109 0.000 2.046 243 L HA -0.088 4.252 4.340 0.001 0.000 0.208 243 L C 2.766 179.674 176.870 0.063 0.000 1.077 243 L CA 0.693 55.575 54.840 0.070 0.000 0.747 243 L CB -1.084 41.013 42.059 0.064 0.000 0.896 243 L HN 0.027 nan 8.230 nan 0.000 0.432 244 V N -0.069 119.895 119.914 0.084 0.000 2.295 244 V HA -0.236 3.885 4.120 0.001 0.000 0.246 244 V C 2.617 178.742 176.094 0.053 0.000 1.049 244 V CA 1.886 64.233 62.300 0.078 0.000 1.024 244 V CB -1.363 30.530 31.823 0.118 0.000 0.648 244 V HN 0.560 nan 8.190 nan 0.000 0.447 245 G N -0.752 108.083 108.800 0.058 0.000 2.469 245 G HA2 -0.319 3.641 3.960 0.001 0.000 0.219 245 G HA3 -0.319 3.641 3.960 0.001 0.000 0.219 245 G C 1.623 176.532 174.900 0.015 0.000 1.150 245 G CA 1.379 46.494 45.100 0.025 0.000 0.763 245 G HN 0.438 nan 8.290 nan 0.000 0.561 246 M N 0.292 119.908 119.600 0.026 0.000 2.117 246 M HA -0.073 4.408 4.480 0.001 0.000 0.262 246 M C 2.828 179.129 176.300 0.002 0.000 1.065 246 M CA 1.810 57.120 55.300 0.017 0.000 1.114 246 M CB -0.645 31.967 32.600 0.020 0.000 1.361 246 M HN 0.162 nan 8.290 nan 0.000 0.408 247 T N 0.269 114.826 114.554 0.005 0.000 2.720 247 T HA -0.127 4.224 4.350 0.001 0.000 0.268 247 T C 1.808 176.496 174.700 -0.021 0.000 1.037 247 T CA 1.628 63.725 62.100 -0.006 0.000 1.144 247 T CB -0.871 68.001 68.868 0.007 0.000 0.864 247 T HN 0.653 nan 8.240 nan 0.000 0.444 248 G N 0.900 109.689 108.800 -0.017 0.000 2.432 248 G HA2 -0.162 3.798 3.960 0.001 0.000 0.219 248 G HA3 -0.162 3.798 3.960 0.001 0.000 0.219 248 G C 1.679 176.538 174.900 -0.068 0.000 1.135 248 G CA 0.769 45.848 45.100 -0.034 0.000 0.767 248 G HN 0.448 nan 8.290 nan 0.000 0.550 249 V N 0.928 120.801 119.914 -0.069 0.000 2.427 249 V HA -0.189 3.932 4.120 0.001 0.000 0.248 249 V C 2.875 178.865 176.094 -0.173 0.000 1.051 249 V CA 2.022 64.242 62.300 -0.133 0.000 1.048 249 V CB -0.366 31.406 31.823 -0.084 0.000 0.666 249 V HN 0.388 nan 8.190 nan 0.000 0.456 250 M N -0.749 118.795 119.600 -0.093 0.000 2.117 250 M HA -0.146 4.334 4.480 0.001 0.000 0.262 250 M C 2.128 178.371 176.300 -0.095 0.000 1.065 250 M CA 1.902 57.160 55.300 -0.071 0.000 1.114 250 M CB -0.439 32.146 32.600 -0.025 0.000 1.361 250 M HN 0.256 nan 8.290 nan 0.000 0.408 251 L N -0.771 120.398 121.223 -0.090 0.000 2.093 251 L HA -0.077 4.263 4.340 0.001 0.000 0.208 251 L C 2.682 179.467 176.870 -0.142 0.000 1.085 251 L CA 1.214 55.998 54.840 -0.093 0.000 0.755 251 L CB -1.275 40.746 42.059 -0.064 0.000 0.904 251 L HN 0.406 nan 8.230 nan 0.000 0.435 252 G N -0.271 108.426 108.800 -0.170 0.000 2.402 252 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 252 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 252 G C 1.797 176.524 174.900 -0.289 0.000 1.162 252 G CA 0.764 45.737 45.100 -0.212 0.000 0.777 252 G HN 0.438 nan 8.290 nan 0.000 0.539 253 A N 1.208 123.805 122.820 -0.371 0.000 1.902 253 A HA 0.276 4.596 4.320 0.001 0.000 0.217 253 A C 2.811 180.193 177.584 -0.336 0.000 1.181 253 A CA 2.254 54.076 52.037 -0.359 0.000 0.623 253 A CB -0.796 18.020 19.000 -0.307 0.000 0.818 253 A HN 0.756 nan 8.150 nan 0.000 0.443 254 A N -0.185 122.402 122.820 -0.389 0.000 1.902 254 A HA -0.145 4.175 4.320 0.001 0.000 0.217 254 A C 2.175 179.384 177.584 -0.626 0.000 1.181 254 A CA 2.136 53.720 52.037 -0.756 0.000 0.623 254 A CB -0.448 18.341 19.000 -0.352 0.000 0.818 254 A HN 0.460 nan 8.150 nan 0.000 0.443 255 R N -0.175 120.131 120.500 -0.323 0.000 2.091 255 R HA -0.119 4.221 4.340 0.001 0.000 0.238 255 R C 1.881 178.062 176.300 -0.198 0.000 1.136 255 R CA 2.091 58.065 56.100 -0.209 0.000 0.959 255 R CB -1.635 28.581 30.300 -0.141 0.000 0.856 255 R HN 0.457 nan 8.270 nan 0.000 0.437 256 c N 0.192 118.670 118.600 -0.205 0.000 2.491 256 c HA 0.270 4.841 4.570 0.001 0.000 0.277 256 c C 1.251 175.263 174.090 -0.130 0.000 1.455 256 c CA 0.863 57.115 56.329 -0.129 0.000 1.758 256 c CB -1.686 40.771 42.510 -0.088 0.000 1.745 256 c HN 0.787 nan 8.230 nan 0.000 0.558 257 G N 0.868 109.488 108.800 -0.300 0.000 2.221 257 G HA2 -0.238 3.723 3.960 0.001 0.000 0.265 257 G HA3 -0.238 3.723 3.960 0.001 0.000 0.265 257 G C -0.220 174.666 174.900 -0.024 0.000 1.041 257 G CA 0.464 45.415 45.100 -0.248 0.000 0.807 257 G HN 0.553 nan 8.290 nan 0.000 0.502 258 L N 0.075 121.251 121.223 -0.077 0.000 2.319 258 L HA 0.671 5.012 4.340 0.001 0.000 0.267 258 L C -2.001 175.027 176.870 0.263 0.000 1.011 258 L CA -2.749 52.188 54.840 0.161 0.000 0.818 258 L CB 2.432 44.645 42.059 0.258 0.000 1.316 258 L HN -0.095 nan 8.230 nan 0.000 0.432 259 P HA 0.255 nan 4.420 nan 0.000 0.282 259 P C -1.274 176.201 177.300 0.291 0.000 1.249 259 P CA -0.355 62.907 63.100 0.270 0.000 0.806 259 P CB 1.673 33.482 31.700 0.182 0.000 0.984 260 V N 3.589 123.649 119.914 0.243 0.000 2.588 260 V HA 0.343 4.463 4.120 0.001 0.000 0.304 260 V C 0.297 176.499 176.094 0.180 0.000 1.042 260 V CA -0.775 61.661 62.300 0.227 0.000 0.877 260 V CB 1.737 33.655 31.823 0.158 0.000 0.996 260 V HN 0.382 nan 8.190 nan 0.000 0.425 261 L N 4.828 126.160 121.223 0.181 0.000 2.276 261 L HA 0.407 4.747 4.340 0.001 0.000 0.286 261 L C -0.216 176.748 176.870 0.155 0.000 1.061 261 L CA -0.468 54.472 54.840 0.167 0.000 0.807 261 L CB 1.262 43.420 42.059 0.164 0.000 1.177 261 L HN 0.432 nan 8.230 nan 0.000 0.429 262 L N 2.932 124.245 121.223 0.150 0.000 2.476 262 L HA 0.131 4.471 4.340 0.001 0.000 0.255 262 L C 0.487 177.461 176.870 0.173 0.000 1.218 262 L CA 0.759 55.687 54.840 0.147 0.000 0.819 262 L CB 0.496 42.653 42.059 0.164 0.000 1.119 262 L HN 0.622 nan 8.230 nan 0.000 0.485 263 D N -0.874 119.609 120.400 0.138 0.000 3.387 263 D HA 0.389 5.029 4.640 0.001 0.000 0.216 263 D C 0.303 176.666 176.300 0.105 0.000 1.147 263 D CA 0.497 54.603 54.000 0.177 0.000 1.258 263 D CB 0.280 41.153 40.800 0.121 0.000 0.945 263 D HN 0.502 nan 8.370 nan 0.000 0.225 264 G N -1.116 107.647 108.800 -0.062 0.000 2.940 264 G HA2 0.196 4.157 3.960 0.001 0.000 0.164 264 G HA3 0.196 4.157 3.960 0.001 0.000 0.164 264 G C 0.577 174.811 174.900 -1.109 0.000 1.326 264 G CA -0.264 44.566 45.100 -0.450 0.000 1.020 264 G HN 0.382 nan 8.290 nan 0.000 0.586 265 F N -0.089 119.304 119.950 -0.928 0.000 2.063 265 F HA -0.188 4.340 4.527 0.001 0.000 0.298 265 F C 2.547 178.092 175.800 -0.424 0.000 1.109 265 F CA 1.351 58.919 58.000 -0.719 0.000 1.212 265 F CB 0.114 38.967 39.000 -0.246 0.000 0.973 265 F HN 0.015 nan 8.300 nan 0.000 0.480 266 L N 0.285 121.325 121.223 -0.305 0.000 2.042 266 L HA -0.238 4.102 4.340 0.001 0.000 0.210 266 L C 2.832 179.544 176.870 -0.264 0.000 1.076 266 L CA 2.186 56.870 54.840 -0.260 0.000 0.749 266 L CB -2.221 39.787 42.059 -0.084 0.000 0.893 266 L HN 0.400 nan 8.230 nan 0.000 0.432 267 S N -1.139 114.406 115.700 -0.258 0.000 2.383 267 S HA -0.198 4.273 4.470 0.001 0.000 0.227 267 S C 2.129 176.682 174.600 -0.078 0.000 1.026 267 S CA 0.756 58.872 58.200 -0.140 0.000 0.981 267 S CB -0.820 62.342 63.200 -0.064 0.000 0.818 267 S HN 0.517 nan 8.310 nan 0.000 0.472 268 Y N 2.803 123.001 120.300 -0.171 0.000 2.181 268 Y HA -0.150 4.401 4.550 0.001 0.000 0.288 268 Y C 3.341 179.114 175.900 -0.212 0.000 1.146 268 Y CA 0.725 58.712 58.100 -0.189 0.000 1.164 268 Y CB -0.622 37.719 38.460 -0.198 0.000 0.982 268 Y HN 0.542 nan 8.280 nan 0.000 0.515 269 S N 0.750 116.339 115.700 -0.185 0.000 2.368 269 S HA -0.246 4.225 4.470 0.001 0.000 0.225 269 S C 2.174 176.754 174.600 -0.032 0.000 1.030 269 S CA 0.892 59.014 58.200 -0.131 0.000 0.999 269 S CB -0.784 62.269 63.200 -0.244 0.000 0.844 269 S HN 0.395 nan 8.310 nan 0.000 0.459 270 A N 1.953 124.745 122.820 -0.048 0.000 1.972 270 A HA 0.341 4.661 4.320 0.001 0.000 0.219 270 A C 2.520 180.078 177.584 -0.043 0.000 1.169 270 A CA 1.679 53.705 52.037 -0.019 0.000 0.635 270 A CB -1.397 17.595 19.000 -0.014 0.000 0.810 270 A HN 0.916 nan 8.150 nan 0.000 0.446 271 A N -0.260 122.537 122.820 -0.039 0.000 1.930 271 A HA 0.021 4.342 4.320 0.001 0.000 0.217 271 A C 2.130 179.633 177.584 -0.135 0.000 1.175 271 A CA 1.316 53.322 52.037 -0.052 0.000 0.627 271 A CB -0.536 18.460 19.000 -0.006 0.000 0.815 271 A HN 0.464 nan 8.150 nan 0.000 0.443 272 L N -0.720 120.390 121.223 -0.187 0.000 2.042 272 L HA -0.231 4.109 4.340 0.001 0.000 0.210 272 L C 3.125 179.556 176.870 -0.732 0.000 1.076 272 L CA 1.187 55.785 54.840 -0.403 0.000 0.749 272 L CB -0.563 41.287 42.059 -0.348 0.000 0.893 272 L HN 0.446 nan 8.230 nan 0.000 0.432 273 A N -0.046 122.430 122.820 -0.574 0.000 1.858 273 A HA -0.191 4.129 4.320 0.001 0.000 0.216 273 A C 2.544 179.994 177.584 -0.223 0.000 1.190 273 A CA 1.805 53.599 52.037 -0.405 0.000 0.617 273 A CB -0.857 18.150 19.000 0.012 0.000 0.827 273 A HN 0.403 nan 8.150 nan 0.000 0.443 274 A N -0.920 121.815 122.820 -0.142 0.000 1.908 274 A HA -0.229 4.092 4.320 0.001 0.000 0.218 274 A C 2.292 179.819 177.584 -0.095 0.000 1.181 274 A CA 1.881 53.867 52.037 -0.085 0.000 0.627 274 A CB -1.355 17.611 19.000 -0.057 0.000 0.818 274 A HN 0.637 nan 8.150 nan 0.000 0.445 275 C N -1.472 117.746 119.300 -0.135 0.000 2.432 275 C HA -0.016 4.445 4.460 0.001 0.000 0.280 275 C C 2.777 177.693 174.990 -0.124 0.000 1.353 275 C CA 1.229 60.179 59.018 -0.113 0.000 1.766 275 C CB -0.968 26.703 27.740 -0.114 0.000 1.924 275 C HN 0.753 nan 8.230 nan 0.000 0.509 276 Q N 1.114 120.795 119.800 -0.199 0.000 2.083 276 Q HA 0.022 4.362 4.340 0.001 0.000 0.198 276 Q C 1.866 177.833 176.000 -0.056 0.000 0.969 276 Q CA 1.633 57.349 55.803 -0.145 0.000 0.838 276 Q CB -0.355 28.250 28.738 -0.223 0.000 0.900 276 Q HN 0.659 nan 8.270 nan 0.000 0.436 277 I N -0.303 120.234 120.570 -0.054 0.000 2.315 277 I HA -0.060 4.111 4.170 0.001 0.000 0.248 277 I C 0.314 176.423 176.117 -0.014 0.000 1.117 277 I CA 0.854 62.144 61.300 -0.016 0.000 1.404 277 I CB 0.064 38.058 38.000 -0.011 0.000 1.071 277 I HN 0.161 nan 8.210 nan 0.000 0.419 278 A N -0.166 122.640 122.820 -0.023 0.000 2.604 278 A HA 0.444 4.764 4.320 0.001 0.000 0.285 278 A C -2.200 175.380 177.584 -0.007 0.000 1.095 278 A CA -0.805 51.227 52.037 -0.009 0.000 0.842 278 A CB 0.311 19.308 19.000 -0.004 0.000 1.385 278 A HN -0.137 nan 8.150 nan 0.000 0.404 279 P HA -0.137 nan 4.420 nan 0.000 0.219 279 P C 1.669 178.978 177.300 0.014 0.000 1.146 279 P CA 1.865 64.961 63.100 -0.007 0.000 0.808 279 P CB 0.248 31.942 31.700 -0.011 0.000 0.779 280 A N -0.597 122.244 122.820 0.034 0.000 2.131 280 A HA -0.136 4.184 4.320 0.001 0.000 0.220 280 A C 2.202 179.875 177.584 0.148 0.000 1.158 280 A CA 1.332 53.414 52.037 0.076 0.000 0.665 280 A CB -1.589 17.460 19.000 0.082 0.000 0.795 280 A HN 0.086 nan 8.150 nan 0.000 0.460 281 V N -0.405 119.575 119.914 0.109 0.000 2.548 281 V HA -0.186 3.934 4.120 0.001 0.000 0.249 281 V C 2.581 178.776 176.094 0.168 0.000 1.055 281 V CA 1.915 64.312 62.300 0.163 0.000 1.065 281 V CB -0.729 31.130 31.823 0.060 0.000 0.681 281 V HN 0.587 nan 8.190 nan 0.000 0.462 282 R N 1.491 122.026 120.500 0.058 0.000 2.133 282 R HA -0.166 4.175 4.340 0.001 0.000 0.245 282 R C -0.311 175.969 176.300 -0.033 0.000 1.137 282 R CA 2.420 58.522 56.100 0.003 0.000 0.947 282 R CB -1.994 28.289 30.300 -0.028 0.000 0.865 282 R HN 0.422 nan 8.270 nan 0.000 0.437 283 P HA -0.074 nan 4.420 nan 0.000 0.228 283 P C 0.363 177.447 177.300 -0.360 0.000 1.151 283 P CA 1.129 64.070 63.100 -0.265 0.000 0.770 283 P CB -0.140 31.328 31.700 -0.388 0.000 0.786 284 Y N -1.594 118.712 120.300 0.011 0.000 2.500 284 Y HA 0.135 4.686 4.550 0.001 0.000 0.270 284 Y C 1.030 176.953 175.900 0.039 0.000 1.134 284 Y CA -0.403 57.713 58.100 0.027 0.000 1.293 284 Y CB -0.336 38.138 38.460 0.023 0.000 1.063 284 Y HN -0.165 nan 8.280 nan 0.000 0.534 285 L N 1.300 122.595 121.223 0.119 0.000 2.331 285 L HA 0.236 4.577 4.340 0.001 0.000 0.278 285 L C -0.322 176.590 176.870 0.071 0.000 1.106 285 L CA -0.361 54.533 54.840 0.090 0.000 0.824 285 L CB 0.367 42.455 42.059 0.047 0.000 1.142 285 L HN 0.024 nan 8.230 nan 0.000 0.443 286 I N 5.512 126.142 120.570 0.100 0.000 2.478 286 I HA 0.357 4.528 4.170 0.001 0.000 0.287 286 I C -2.243 173.941 176.117 0.111 0.000 1.042 286 I CA -1.871 59.502 61.300 0.121 0.000 1.067 286 I CB 2.225 40.334 38.000 0.182 0.000 1.233 286 I HN 0.435 nan 8.210 nan 0.000 0.431 287 P HA 0.179 nan 4.420 nan 0.000 0.274 287 P C -0.041 177.329 177.300 0.116 0.000 1.237 287 P CA -0.192 62.905 63.100 -0.005 0.000 0.793 287 P CB 1.518 33.099 31.700 -0.197 0.000 0.977 288 S N 0.557 116.370 115.700 0.189 0.000 3.036 288 S HA 0.139 4.609 4.470 0.001 0.000 0.194 288 S C 0.785 175.591 174.600 0.344 0.000 0.797 288 S CA -0.004 58.386 58.200 0.316 0.000 0.822 288 S CB -0.681 62.723 63.200 0.339 0.000 0.810 288 S HN 0.759 nan 8.310 nan 0.000 0.629 289 H N -0.263 118.917 119.070 0.184 0.000 2.812 289 H HA 0.613 5.170 4.556 0.001 0.000 0.355 289 H C -1.904 173.542 175.328 0.196 0.000 1.207 289 H CA -1.368 54.800 56.048 0.200 0.000 1.217 289 H CB 0.804 30.681 29.762 0.191 0.000 1.874 289 H HN 0.344 nan 8.280 nan 0.000 0.581 290 F N 2.092 121.969 119.950 -0.122 0.000 2.334 290 F HA 0.230 4.758 4.527 0.001 0.000 0.365 290 F C 0.727 176.449 175.800 -0.130 0.000 1.124 290 F CA -0.377 57.497 58.000 -0.209 0.000 1.166 290 F CB 0.459 39.198 39.000 -0.436 0.000 1.355 290 F HN 0.598 nan 8.300 nan 0.000 0.532 291 S N 3.848 119.578 115.700 0.049 0.000 2.558 291 S HA 0.261 4.731 4.470 0.001 0.000 0.288 291 S C 1.265 176.022 174.600 0.260 0.000 1.318 291 S CA 0.097 58.382 58.200 0.142 0.000 1.056 291 S CB 0.775 64.009 63.200 0.056 0.000 0.853 291 S HN 0.813 nan 8.310 nan 0.000 0.505 292 A N 3.266 126.193 122.820 0.178 0.000 2.235 292 A HA 0.186 4.507 4.320 0.001 0.000 0.208 292 A C 0.721 178.320 177.584 0.023 0.000 1.172 292 A CA 0.209 52.306 52.037 0.101 0.000 0.786 292 A CB -0.461 18.583 19.000 0.073 0.000 0.804 292 A HN 0.890 nan 8.150 nan 0.000 0.479 293 E N 0.519 120.701 120.200 -0.031 0.000 2.384 293 E HA 0.109 4.459 4.350 0.001 0.000 0.266 293 E C 1.203 177.671 176.600 -0.220 0.000 1.012 293 E CA 0.132 56.394 56.400 -0.230 0.000 0.901 293 E CB 0.652 30.025 29.700 -0.545 0.000 0.967 293 E HN 0.329 nan 8.360 nan 0.000 0.435 294 K N 3.014 123.281 120.400 -0.222 0.000 2.059 294 K HA -0.192 4.128 4.320 0.001 0.000 0.212 294 K C 1.452 177.984 176.600 -0.114 0.000 1.050 294 K CA 1.863 58.069 56.287 -0.135 0.000 0.927 294 K CB -0.454 31.971 32.500 -0.124 0.000 0.714 294 K HN 0.650 nan 8.250 nan 0.000 0.447 295 G N -0.576 108.066 108.800 -0.263 0.000 2.848 295 G HA2 0.005 3.965 3.960 0.001 0.000 0.208 295 G HA3 0.005 3.965 3.960 0.001 0.000 0.208 295 G C 1.292 176.315 174.900 0.205 0.000 1.152 295 G CA 0.514 45.589 45.100 -0.042 0.000 0.789 295 G HN 0.439 nan 8.290 nan 0.000 0.531 296 A N 1.122 124.033 122.820 0.153 0.000 1.865 296 A HA 0.006 4.327 4.320 0.001 0.000 0.217 296 A C 2.729 180.374 177.584 0.101 0.000 1.191 296 A CA 2.633 54.870 52.037 0.333 0.000 0.623 296 A CB -0.799 18.414 19.000 0.354 0.000 0.826 296 A HN 0.522 nan 8.150 nan 0.000 0.444 297 R N -0.120 120.495 120.500 0.192 0.000 2.091 297 R HA -0.044 4.297 4.340 0.001 0.000 0.238 297 R C 2.102 178.456 176.300 0.089 0.000 1.136 297 R CA 1.806 58.013 56.100 0.178 0.000 0.959 297 R CB -1.456 29.006 30.300 0.270 0.000 0.856 297 R HN 0.658 nan 8.270 nan 0.000 0.437 298 I N 0.457 121.097 120.570 0.117 0.000 2.179 298 I HA -0.219 3.951 4.170 0.001 0.000 0.242 298 I C 3.116 179.302 176.117 0.115 0.000 1.088 298 I CA 1.307 62.681 61.300 0.123 0.000 1.357 298 I CB -0.392 37.655 38.000 0.078 0.000 1.051 298 I HN 0.490 nan 8.210 nan 0.000 0.409 299 A N 0.886 123.761 122.820 0.091 0.000 1.883 299 A HA -0.188 4.133 4.320 0.001 0.000 0.217 299 A C 2.268 179.798 177.584 -0.090 0.000 1.186 299 A CA 1.540 53.603 52.037 0.043 0.000 0.624 299 A CB -0.926 18.181 19.000 0.179 0.000 0.822 299 A HN 0.395 nan 8.150 nan 0.000 0.444 300 L N -0.899 120.157 121.223 -0.278 0.000 2.141 300 L HA -0.153 4.187 4.340 0.001 0.000 0.209 300 L C 3.033 179.794 176.870 -0.182 0.000 1.094 300 L CA 0.855 55.449 54.840 -0.409 0.000 0.763 300 L CB -0.464 41.190 42.059 -0.676 0.000 0.908 300 L HN 0.444 nan 8.230 nan 0.000 0.437 301 A N -0.866 121.927 122.820 -0.045 0.000 1.930 301 A HA -0.208 4.113 4.320 0.001 0.000 0.217 301 A C 2.101 179.640 177.584 -0.076 0.000 1.175 301 A CA 1.258 53.283 52.037 -0.020 0.000 0.627 301 A CB -0.754 18.282 19.000 0.059 0.000 0.815 301 A HN 0.450 nan 8.150 nan 0.000 0.443 302 H N -0.775 118.254 119.070 -0.068 0.000 2.457 302 H HA 0.044 4.601 4.556 0.001 0.000 0.294 302 H C 1.510 176.789 175.328 -0.082 0.000 1.064 302 H CA 1.323 57.339 56.048 -0.054 0.000 1.330 302 H CB 0.036 29.786 29.762 -0.020 0.000 1.395 302 H HN 0.395 nan 8.280 nan 0.000 0.541 303 L N 0.114 121.319 121.223 -0.030 0.000 2.558 303 L HA 0.023 4.364 4.340 0.001 0.000 0.225 303 L C 0.696 177.504 176.870 -0.103 0.000 1.128 303 L CA -0.043 54.747 54.840 -0.084 0.000 0.868 303 L CB 0.293 42.274 42.059 -0.129 0.000 1.006 303 L HN -0.006 nan 8.230 nan 0.000 0.454 304 S N 0.646 116.280 115.700 -0.109 0.000 3.682 304 S HA -0.183 4.288 4.470 0.001 0.000 0.354 304 S C 0.101 174.631 174.600 -0.117 0.000 1.034 304 S CA 0.784 58.921 58.200 -0.105 0.000 1.084 304 S CB -1.067 62.081 63.200 -0.087 0.000 0.903 304 S HN 0.370 nan 8.310 nan 0.000 0.470 305 M N 0.883 120.387 119.600 -0.161 0.000 2.465 305 M HA 0.534 5.015 4.480 0.001 0.000 0.316 305 M C -0.018 176.153 176.300 -0.215 0.000 1.121 305 M CA -0.054 55.131 55.300 -0.192 0.000 0.934 305 M CB 2.052 34.506 32.600 -0.243 0.000 1.692 305 M HN 0.294 nan 8.290 nan 0.000 0.444 306 E N 3.659 123.746 120.200 -0.189 0.000 2.141 306 E HA 0.582 4.933 4.350 0.001 0.000 0.259 306 E C -2.969 173.505 176.600 -0.210 0.000 0.883 306 E CA -1.970 54.354 56.400 -0.127 0.000 0.744 306 E CB 0.587 30.267 29.700 -0.034 0.000 1.150 306 E HN 0.339 nan 8.360 nan 0.000 0.420 307 P HA 0.153 nan 4.420 nan 0.000 0.270 307 P C -0.028 177.260 177.300 -0.019 0.000 1.223 307 P CA -0.134 62.867 63.100 -0.166 0.000 0.785 307 P CB 0.509 32.174 31.700 -0.057 0.000 0.923 308 Y N -0.149 120.276 120.300 0.208 0.000 2.365 308 Y HA 0.060 4.611 4.550 0.001 0.000 0.293 308 Y C 0.974 177.034 175.900 0.268 0.000 1.119 308 Y CA 0.764 58.984 58.100 0.199 0.000 1.203 308 Y CB -0.199 38.345 38.460 0.140 0.000 1.026 308 Y HN 0.116 nan 8.280 nan 0.000 0.549 309 L N 0.795 122.309 121.223 0.486 0.000 2.296 309 L HA 0.270 4.610 4.340 0.001 0.000 0.286 309 L C -1.087 176.113 176.870 0.550 0.000 1.023 309 L CA -0.950 54.155 54.840 0.442 0.000 0.812 309 L CB 0.601 42.875 42.059 0.359 0.000 1.223 309 L HN 0.125 nan 8.230 nan 0.000 0.421 310 H N 5.396 124.588 119.070 0.203 0.000 2.643 310 H HA 0.384 4.941 4.556 0.001 0.000 0.259 310 H C 0.439 175.849 175.328 0.137 0.000 1.298 310 H CA -0.336 55.812 56.048 0.168 0.000 1.301 310 H CB 0.847 30.651 29.762 0.071 0.000 1.422 310 H HN 0.374 nan 8.280 nan 0.000 0.521 311 M N 0.650 120.402 119.600 0.253 0.000 2.306 311 M HA 0.301 4.782 4.480 0.001 0.000 0.292 311 M C 1.071 177.453 176.300 0.137 0.000 1.018 311 M CA 0.103 55.504 55.300 0.168 0.000 1.007 311 M CB -0.111 32.566 32.600 0.128 0.000 1.510 311 M HN 0.614 nan 8.290 nan 0.000 0.537 312 A N 1.302 124.215 122.820 0.155 0.000 2.832 312 A HA -0.221 4.099 4.320 0.001 0.000 0.280 312 A C 0.314 177.977 177.584 0.132 0.000 1.464 312 A CA 0.752 52.861 52.037 0.120 0.000 0.804 312 A CB -2.249 16.791 19.000 0.067 0.000 1.020 312 A HN 0.553 nan 8.150 nan 0.000 0.563 313 M N -0.688 119.031 119.600 0.198 0.000 2.250 313 M HA 0.452 4.932 4.480 0.001 0.000 0.344 313 M C 1.280 177.704 176.300 0.206 0.000 1.150 313 M CA 0.603 55.989 55.300 0.144 0.000 1.147 313 M CB 0.707 33.295 32.600 -0.021 0.000 1.498 313 M HN 0.505 nan 8.290 nan 0.000 0.461 314 R N 2.089 122.663 120.500 0.123 0.000 2.522 314 R HA 0.187 4.527 4.340 0.001 0.000 0.373 314 R C -0.463 175.881 176.300 0.074 0.000 1.062 314 R CA -0.279 55.887 56.100 0.110 0.000 1.167 314 R CB -0.290 30.051 30.300 0.069 0.000 1.378 314 R HN 0.625 nan 8.270 nan 0.000 0.662 315 L N 0.362 121.625 121.223 0.067 0.000 2.286 315 L HA 0.479 4.819 4.340 0.001 0.000 0.203 315 L C 0.948 177.850 176.870 0.054 0.000 1.068 315 L CA 2.090 56.958 54.840 0.047 0.000 0.811 315 L CB 0.157 42.231 42.059 0.026 0.000 0.989 315 L HN 0.619 nan 8.230 nan 0.000 0.467 316 G N -0.251 108.588 108.800 0.066 0.000 2.542 316 G HA2 -0.272 3.688 3.960 0.001 0.000 0.235 316 G HA3 -0.272 3.688 3.960 0.001 0.000 0.235 316 G C 0.287 175.218 174.900 0.051 0.000 1.286 316 G CA 0.084 45.222 45.100 0.063 0.000 0.904 316 G HN 0.468 nan 8.290 nan 0.000 0.577 317 E N -1.852 118.379 120.200 0.052 0.000 3.975 317 E HA -0.239 4.112 4.350 0.001 0.000 0.342 317 E C 1.577 178.211 176.600 0.056 0.000 0.677 317 E CA 1.982 58.413 56.400 0.050 0.000 1.238 317 E CB -1.599 28.125 29.700 0.041 0.000 1.665 317 E HN 2.789 nan 8.360 nan 0.000 0.429 318 G N -0.056 108.780 108.800 0.061 0.000 2.131 318 G HA2 -0.345 3.615 3.960 0.001 0.000 0.223 318 G HA3 -0.345 3.615 3.960 0.001 0.000 0.223 318 G C 0.832 175.767 174.900 0.057 0.000 0.990 318 G CA 1.144 46.288 45.100 0.073 0.000 0.671 318 G HN 0.744 nan 8.290 nan 0.000 0.521 319 S N -0.485 115.233 115.700 0.030 0.000 2.368 319 S HA 0.068 4.539 4.470 0.001 0.000 0.225 319 S C 2.507 177.080 174.600 -0.044 0.000 1.030 319 S CA 1.799 59.995 58.200 -0.006 0.000 0.999 319 S CB -0.714 62.473 63.200 -0.022 0.000 0.844 319 S HN 1.532 nan 8.310 nan 0.000 0.459 320 G N 1.588 110.328 108.800 -0.100 0.000 2.402 320 G HA2 0.099 4.059 3.960 0.001 0.000 0.216 320 G HA3 0.099 4.059 3.960 0.001 0.000 0.216 320 G C 1.672 176.619 174.900 0.077 0.000 1.162 320 G CA 0.821 45.814 45.100 -0.178 0.000 0.777 320 G HN 0.762 nan 8.290 nan 0.000 0.539 321 A N 1.376 124.270 122.820 0.124 0.000 1.883 321 A HA 0.176 4.496 4.320 0.001 0.000 0.217 321 A C 2.847 180.492 177.584 0.102 0.000 1.186 321 A CA 2.509 54.629 52.037 0.138 0.000 0.624 321 A CB -0.950 18.130 19.000 0.133 0.000 0.822 321 A HN 0.834 nan 8.150 nan 0.000 0.444 322 A N -0.759 122.104 122.820 0.072 0.000 1.908 322 A HA -0.072 4.249 4.320 0.001 0.000 0.218 322 A C 2.131 179.743 177.584 0.047 0.000 1.181 322 A CA 1.781 53.850 52.037 0.054 0.000 0.627 322 A CB -0.636 18.387 19.000 0.039 0.000 0.818 322 A HN 0.682 nan 8.150 nan 0.000 0.445 323 L N -0.545 120.701 121.223 0.039 0.000 2.131 323 L HA -0.031 4.309 4.340 0.001 0.000 0.210 323 L C 2.468 179.377 176.870 0.065 0.000 1.092 323 L CA 1.960 56.823 54.840 0.038 0.000 0.759 323 L CB -0.429 41.638 42.059 0.012 0.000 0.903 323 L HN 0.332 nan 8.230 nan 0.000 0.435 324 A N -1.632 121.245 122.820 0.096 0.000 2.178 324 A HA -0.012 4.309 4.320 0.001 0.000 0.211 324 A C 2.149 179.777 177.584 0.074 0.000 1.157 324 A CA 0.707 52.813 52.037 0.115 0.000 0.780 324 A CB -0.465 18.655 19.000 0.199 0.000 0.828 324 A HN 0.460 nan 8.150 nan 0.000 0.476 325 M N -0.028 119.609 119.600 0.062 0.000 2.149 325 M HA -0.119 4.362 4.480 0.001 0.000 0.261 325 M C -0.756 175.556 176.300 0.020 0.000 1.064 325 M CA 1.800 57.124 55.300 0.041 0.000 1.102 325 M CB -1.124 31.497 32.600 0.034 0.000 1.369 325 M HN 0.161 nan 8.290 nan 0.000 0.408 326 P HA -0.093 nan 4.420 nan 0.000 0.220 326 P C 1.299 178.595 177.300 -0.008 0.000 1.148 326 P CA 1.259 64.363 63.100 0.007 0.000 0.803 326 P CB -0.205 31.502 31.700 0.011 0.000 0.782 327 I N -1.318 119.239 120.570 -0.021 0.000 2.252 327 I HA -0.195 3.975 4.170 0.001 0.000 0.245 327 I C 2.193 178.262 176.117 -0.081 0.000 1.102 327 I CA 1.216 62.470 61.300 -0.077 0.000 1.385 327 I CB -0.754 37.159 38.000 -0.145 0.000 1.064 327 I HN -0.182 nan 8.210 nan 0.000 0.414 328 V N 0.881 120.768 119.914 -0.045 0.000 2.287 328 V HA -0.286 3.835 4.120 0.001 0.000 0.248 328 V C 2.342 178.432 176.094 -0.006 0.000 1.053 328 V CA 1.984 64.271 62.300 -0.023 0.000 1.027 328 V CB -0.733 31.097 31.823 0.012 0.000 0.646 328 V HN 0.458 nan 8.190 nan 0.000 0.447 329 E N 0.320 120.520 120.200 -0.000 0.000 2.153 329 E HA -0.182 4.169 4.350 0.001 0.000 0.194 329 E C 2.308 178.922 176.600 0.024 0.000 0.988 329 E CA 1.183 57.590 56.400 0.012 0.000 0.811 329 E CB -0.315 29.389 29.700 0.007 0.000 0.746 329 E HN 0.624 nan 8.360 nan 0.000 0.466 330 A N 1.730 124.555 122.820 0.008 0.000 1.902 330 A HA -0.110 4.211 4.320 0.001 0.000 0.217 330 A C 2.440 180.046 177.584 0.035 0.000 1.181 330 A CA 1.621 53.667 52.037 0.015 0.000 0.623 330 A CB -0.583 18.410 19.000 -0.011 0.000 0.818 330 A HN 0.291 nan 8.150 nan 0.000 0.443 331 A N -0.952 121.879 122.820 0.019 0.000 1.933 331 A HA -0.176 4.145 4.320 0.001 0.000 0.218 331 A C 2.289 179.940 177.584 0.112 0.000 1.175 331 A CA 1.747 53.809 52.037 0.042 0.000 0.628 331 A CB -1.223 17.779 19.000 0.003 0.000 0.814 331 A HN 0.621 nan 8.150 nan 0.000 0.444 332 C N -1.140 118.230 119.300 0.117 0.000 2.446 332 C HA 0.139 4.600 4.460 0.001 0.000 0.277 332 C C 3.301 178.491 174.990 0.335 0.000 1.275 332 C CA 0.547 59.702 59.018 0.229 0.000 1.727 332 C CB -1.328 26.506 27.740 0.157 0.000 2.010 332 C HN 0.711 nan 8.230 nan 0.000 0.486 333 A N 0.695 123.630 122.820 0.192 0.000 1.902 333 A HA -0.244 4.077 4.320 0.001 0.000 0.217 333 A C 2.221 179.906 177.584 0.167 0.000 1.181 333 A CA 2.076 54.211 52.037 0.164 0.000 0.623 333 A CB -0.769 18.284 19.000 0.088 0.000 0.818 333 A HN 0.657 nan 8.150 nan 0.000 0.443 334 M N -1.651 118.033 119.600 0.140 0.000 2.065 334 M HA -0.177 4.303 4.480 0.001 0.000 0.259 334 M C 2.129 178.510 176.300 0.134 0.000 1.071 334 M CA 2.556 57.920 55.300 0.108 0.000 1.109 334 M CB -0.404 32.249 32.600 0.087 0.000 1.313 334 M HN 0.401 nan 8.290 nan 0.000 0.408 335 F N 0.672 120.644 119.950 0.037 0.000 2.091 335 F HA -0.302 4.225 4.527 0.000 0.000 0.299 335 F C 2.305 178.092 175.800 -0.022 0.000 1.103 335 F CA 2.171 60.165 58.000 -0.011 0.000 1.228 335 F CB -0.394 38.523 39.000 -0.139 0.000 0.984 335 F HN 0.338 nan 8.300 nan 0.000 0.477 336 H N -1.249 117.995 119.070 0.289 0.000 2.547 336 H HA 0.146 4.703 4.556 0.001 0.000 0.272 336 H C 1.104 176.480 175.328 0.080 0.000 0.971 336 H CA 1.269 57.420 56.048 0.173 0.000 1.245 336 H CB -0.184 29.692 29.762 0.190 0.000 1.440 336 H HN 0.457 nan 8.280 nan 0.000 0.540 337 N N -0.180 118.625 118.700 0.174 0.000 2.250 337 N HA 0.112 4.852 4.740 0.001 0.000 0.190 337 N C 0.153 175.688 175.510 0.042 0.000 1.116 337 N CA -0.192 52.918 53.050 0.100 0.000 0.881 337 N CB 0.890 39.430 38.487 0.089 0.000 1.006 337 N HN 0.021 nan 8.380 nan 0.000 0.491 338 M N 1.100 120.708 119.600 0.013 0.000 2.240 338 M HA 0.173 4.654 4.480 0.001 0.000 0.333 338 M C 1.088 177.359 176.300 -0.050 0.000 1.110 338 M CA -0.243 55.041 55.300 -0.026 0.000 1.173 338 M CB 0.612 33.179 32.600 -0.055 0.000 1.458 338 M HN 0.065 nan 8.290 nan 0.000 0.458 339 G N 1.399 110.172 108.800 -0.046 0.000 2.621 339 G HA2 0.347 4.308 3.960 0.001 0.000 0.271 339 G HA3 0.347 4.308 3.960 0.001 0.000 0.271 339 G C -0.834 174.013 174.900 -0.087 0.000 1.236 339 G CA -0.573 44.496 45.100 -0.051 0.000 0.958 339 G HN 0.751 nan 8.290 nan 0.000 0.512 340 E N -0.449 119.703 120.200 -0.080 0.000 2.212 340 E HA 0.297 4.647 4.350 0.001 0.000 0.268 340 E C 1.044 177.602 176.600 -0.070 0.000 0.902 340 E CA -0.736 55.604 56.400 -0.100 0.000 0.779 340 E CB 2.555 32.194 29.700 -0.102 0.000 1.172 340 E HN 0.286 nan 8.360 nan 0.000 0.409 341 L N 1.418 122.596 121.223 -0.074 0.000 1.990 341 L HA -0.305 4.035 4.340 0.001 0.000 0.213 341 L C 2.378 179.223 176.870 -0.042 0.000 1.072 341 L CA 1.928 56.736 54.840 -0.054 0.000 0.755 341 L CB -0.535 41.491 42.059 -0.054 0.000 0.889 341 L HN 0.729 nan 8.230 nan 0.000 0.432 342 A N -0.159 122.635 122.820 -0.043 0.000 1.940 342 A HA -0.205 4.115 4.320 0.001 0.000 0.219 342 A C 2.450 180.019 177.584 -0.026 0.000 1.176 342 A CA 1.809 53.828 52.037 -0.032 0.000 0.631 342 A CB -0.752 18.230 19.000 -0.030 0.000 0.814 342 A HN 0.450 nan 8.150 nan 0.000 0.446 343 A N -1.257 121.546 122.820 -0.029 0.000 2.121 343 A HA 0.056 4.377 4.320 0.001 0.000 0.218 343 A C 2.129 179.701 177.584 -0.019 0.000 1.154 343 A CA 1.722 53.745 52.037 -0.022 0.000 0.679 343 A CB -0.383 18.604 19.000 -0.023 0.000 0.795 343 A HN 0.401 nan 8.150 nan 0.000 0.458 344 S N -1.037 114.650 115.700 -0.022 0.000 2.524 344 S HA 0.110 4.580 4.470 0.001 0.000 0.215 344 S C 0.354 174.944 174.600 -0.016 0.000 0.986 344 S CA 0.185 58.374 58.200 -0.019 0.000 0.911 344 S CB -0.258 62.929 63.200 -0.021 0.000 0.805 344 S HN 0.788 nan 8.310 nan 0.000 0.501 345 N N 0.479 119.168 118.700 -0.017 0.000 2.829 345 N HA -0.136 4.604 4.740 0.001 0.000 0.250 345 N C -0.796 174.705 175.510 -0.016 0.000 1.090 345 N CA 0.344 53.385 53.050 -0.015 0.000 0.781 345 N CB -1.319 37.161 38.487 -0.012 0.000 1.124 345 N HN 0.381 nan 8.380 nan 0.000 0.559 346 I N 1.103 121.662 120.570 -0.019 0.000 2.365 346 I HA 0.325 4.496 4.170 0.001 0.000 0.291 346 I C 0.247 176.352 176.117 -0.020 0.000 1.004 346 I CA -0.768 60.520 61.300 -0.019 0.000 1.311 346 I CB 1.187 39.174 38.000 -0.022 0.000 1.401 346 I HN -0.208 nan 8.210 nan 0.000 0.491 347 V N 7.606 127.510 119.914 -0.017 0.000 2.483 347 V HA 0.494 4.614 4.120 0.001 0.000 0.297 347 V C -0.217 175.868 176.094 -0.015 0.000 1.027 347 V CA -0.545 61.745 62.300 -0.017 0.000 0.855 347 V CB 1.544 33.359 31.823 -0.014 0.000 0.995 347 V HN 0.481 nan 8.190 nan 0.000 0.424 348 L N 4.861 126.074 121.223 -0.017 0.000 2.354 348 L HA 0.693 5.033 4.340 0.001 0.000 0.269 348 L C -1.652 175.210 176.870 -0.014 0.000 1.005 348 L CA -1.713 53.118 54.840 -0.015 0.000 0.819 348 L CB 1.319 43.368 42.059 -0.017 0.000 1.311 348 L HN 0.481 nan 8.230 nan 0.000 0.423 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.007 0.000 0.726