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 1jhy_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 -0.008 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 5 H N -0.108 118.959 119.070 -0.005 0.000 2.423 5 H HA 0.416 4.972 4.556 0.001 0.000 0.297 5 H C 1.905 177.230 175.328 -0.006 0.000 1.075 5 H CA 2.738 58.784 56.048 -0.003 0.000 1.342 5 H CB -0.642 29.120 29.762 -0.001 0.000 1.395 5 H HN 0.635 nan 8.280 nan 0.000 0.530 6 A N 0.868 123.684 122.820 -0.007 0.000 1.834 6 A HA 0.040 4.361 4.320 0.001 0.000 0.216 6 A C 2.644 180.220 177.584 -0.014 0.000 1.203 6 A CA 2.050 54.081 52.037 -0.009 0.000 0.621 6 A CB -1.058 17.936 19.000 -0.010 0.000 0.841 6 A HN 0.890 nan 8.150 nan 0.000 0.446 7 L N 0.023 121.235 121.223 -0.018 0.000 2.011 7 L HA -0.256 4.084 4.340 0.001 0.000 0.225 7 L C 2.284 179.138 176.870 -0.027 0.000 1.084 7 L CA 2.557 57.381 54.840 -0.027 0.000 0.791 7 L CB -0.717 41.324 42.059 -0.030 0.000 0.898 7 L HN 0.426 nan 8.230 nan 0.000 0.440 8 L N -0.767 120.444 121.223 -0.020 0.000 2.127 8 L HA -0.194 4.146 4.340 0.001 0.000 0.211 8 L C 2.871 179.736 176.870 -0.009 0.000 1.089 8 L CA 1.613 56.444 54.840 -0.015 0.000 0.757 8 L CB -0.744 41.310 42.059 -0.008 0.000 0.899 8 L HN 0.421 nan 8.230 nan 0.000 0.434 9 R N 0.489 120.985 120.500 -0.007 0.000 2.081 9 R HA -0.159 4.182 4.340 0.001 0.000 0.235 9 R C 1.024 177.323 176.300 -0.003 0.000 1.131 9 R CA 1.752 57.851 56.100 -0.003 0.000 0.960 9 R CB -0.086 30.212 30.300 -0.003 0.000 0.856 9 R HN 0.311 nan 8.270 nan 0.000 0.436 10 D N 0.487 120.881 120.400 -0.010 0.000 2.336 10 D HA 0.076 4.716 4.640 0.001 0.000 0.229 10 D C 0.160 176.450 176.300 -0.017 0.000 1.061 10 D CA 0.261 54.254 54.000 -0.012 0.000 0.875 10 D CB 0.000 40.790 40.800 -0.017 0.000 0.904 10 D HN 0.268 nan 8.370 nan 0.000 0.525 11 I N 3.112 123.673 120.570 -0.016 0.000 2.587 11 I HA 0.032 4.202 4.170 0.001 0.000 0.284 11 I C -1.815 174.322 176.117 0.033 0.000 1.134 11 I CA -1.362 59.926 61.300 -0.020 0.000 1.410 11 I CB 0.423 38.418 38.000 -0.008 0.000 1.392 11 I HN -0.227 nan 8.210 nan 0.000 0.545 12 P HA 0.250 nan 4.420 nan 0.000 0.278 12 P C -0.649 176.764 177.300 0.189 0.000 1.238 12 P CA -0.474 62.688 63.100 0.103 0.000 0.794 12 P CB 0.948 32.711 31.700 0.104 0.000 0.955 13 A N 4.146 127.035 122.820 0.114 0.000 2.313 13 A HA 0.568 4.889 4.320 0.001 0.000 0.261 13 A C -2.104 175.521 177.584 0.068 0.000 1.090 13 A CA -1.228 50.859 52.037 0.083 0.000 0.807 13 A CB -1.246 17.776 19.000 0.038 0.000 1.055 13 A HN 0.425 nan 8.150 nan 0.000 0.492 14 P HA 0.152 nan 4.420 nan 0.000 0.275 14 P C -0.917 176.373 177.300 -0.018 0.000 1.228 14 P CA -0.242 62.825 63.100 -0.055 0.000 0.786 14 P CB 0.459 32.073 31.700 -0.144 0.000 0.927 15 D N 1.719 122.114 120.400 -0.010 0.000 2.435 15 D HA 0.180 4.820 4.640 0.001 0.000 0.230 15 D C 1.192 177.486 176.300 -0.011 0.000 1.215 15 D CA -0.146 53.853 54.000 -0.002 0.000 0.947 15 D CB 0.362 41.165 40.800 0.006 0.000 1.048 15 D HN 0.269 nan 8.370 nan 0.000 0.512 16 A N 4.235 127.049 122.820 -0.009 0.000 1.978 16 A HA -0.185 4.135 4.320 0.001 0.000 0.220 16 A C 1.944 179.527 177.584 -0.000 0.000 1.170 16 A CA 1.022 53.053 52.037 -0.008 0.000 0.636 16 A CB -0.243 18.753 19.000 -0.006 0.000 0.810 16 A HN 0.596 nan 8.150 nan 0.000 0.448 17 E N 0.371 120.573 120.200 0.004 0.000 2.047 17 E HA -0.124 4.226 4.350 0.001 0.000 0.191 17 E C 2.230 178.838 176.600 0.012 0.000 0.987 17 E CA 1.252 57.657 56.400 0.010 0.000 0.799 17 E CB -0.338 29.368 29.700 0.011 0.000 0.752 17 E HN 0.466 nan 8.360 nan 0.000 0.449 18 A N 0.978 123.802 122.820 0.006 0.000 1.933 18 A HA -0.160 4.160 4.320 0.001 0.000 0.218 18 A C 2.362 179.948 177.584 0.002 0.000 1.175 18 A CA 1.765 53.805 52.037 0.004 0.000 0.628 18 A CB -0.532 18.462 19.000 -0.010 0.000 0.814 18 A HN 0.290 nan 8.150 nan 0.000 0.444 19 M N -0.577 119.020 119.600 -0.006 0.000 2.117 19 M HA -0.146 4.335 4.480 0.001 0.000 0.262 19 M C 2.538 178.851 176.300 0.022 0.000 1.065 19 M CA 1.478 56.775 55.300 -0.005 0.000 1.114 19 M CB -0.422 32.168 32.600 -0.017 0.000 1.361 19 M HN 0.472 nan 8.290 nan 0.000 0.408 20 A N 0.325 123.159 122.820 0.024 0.000 1.902 20 A HA -0.144 4.177 4.320 0.001 0.000 0.217 20 A C 2.178 179.796 177.584 0.056 0.000 1.181 20 A CA 1.475 53.532 52.037 0.034 0.000 0.623 20 A CB -0.600 18.414 19.000 0.024 0.000 0.818 20 A HN 0.407 nan 8.150 nan 0.000 0.443 21 R N -0.976 119.561 120.500 0.061 0.000 2.081 21 R HA -0.091 4.250 4.340 0.001 0.000 0.235 21 R C 2.265 178.662 176.300 0.161 0.000 1.131 21 R CA 1.812 57.965 56.100 0.089 0.000 0.960 21 R CB -0.639 29.705 30.300 0.073 0.000 0.856 21 R HN 0.555 nan 8.270 nan 0.000 0.436 22 T N 0.694 115.347 114.554 0.166 0.000 2.708 22 T HA -0.200 4.151 4.350 0.001 0.000 0.266 22 T C 1.704 176.588 174.700 0.307 0.000 1.037 22 T CA 1.454 63.742 62.100 0.312 0.000 1.146 22 T CB -0.210 68.713 68.868 0.092 0.000 0.865 22 T HN 0.179 nan 8.240 nan 0.000 0.435 23 Q N 1.423 121.317 119.800 0.158 0.000 2.077 23 Q HA -0.178 4.162 4.340 0.001 0.000 0.206 23 Q C 2.631 178.688 176.000 0.096 0.000 0.989 23 Q CA 2.783 58.653 55.803 0.111 0.000 0.853 23 Q CB -0.909 27.866 28.738 0.062 0.000 0.907 23 Q HN 0.660 nan 8.270 nan 0.000 0.418 24 Q N 0.051 119.906 119.800 0.093 0.000 2.096 24 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 24 Q C 2.083 178.116 176.000 0.054 0.000 0.982 24 Q CA 1.937 57.777 55.803 0.063 0.000 0.850 24 Q CB -1.425 27.350 28.738 0.061 0.000 0.901 24 Q HN 0.817 nan 8.270 nan 0.000 0.422 25 H N -0.436 118.630 119.070 -0.007 0.000 2.353 25 H HA -0.019 4.537 4.556 0.001 0.000 0.300 25 H C 2.188 177.425 175.328 -0.151 0.000 1.090 25 H CA 1.649 57.627 56.048 -0.117 0.000 1.327 25 H CB 0.012 29.639 29.762 -0.224 0.000 1.383 25 H HN 0.516 nan 8.280 nan 0.000 0.508 26 I N 0.983 121.513 120.570 -0.067 0.000 2.226 26 I HA -0.261 3.910 4.170 0.001 0.000 0.245 26 I C 2.054 178.104 176.117 -0.112 0.000 1.100 26 I CA 1.356 62.605 61.300 -0.085 0.000 1.374 26 I CB -0.202 37.856 38.000 0.097 0.000 1.057 26 I HN 0.208 nan 8.210 nan 0.000 0.413 27 D N 0.639 121.000 120.400 -0.065 0.000 2.178 27 D HA -0.125 4.515 4.640 0.001 0.000 0.201 27 D C 2.103 178.347 176.300 -0.095 0.000 0.980 27 D CA 1.431 55.396 54.000 -0.057 0.000 0.842 27 D CB -0.371 40.414 40.800 -0.025 0.000 0.948 27 D HN 0.419 nan 8.370 nan 0.000 0.472 28 G N -0.037 108.672 108.800 -0.152 0.000 2.813 28 G HA2 0.079 4.039 3.960 0.001 0.000 0.209 28 G HA3 0.079 4.039 3.960 0.001 0.000 0.209 28 G C 0.812 175.593 174.900 -0.198 0.000 1.150 28 G CA -0.175 44.826 45.100 -0.164 0.000 0.785 28 G HN 0.175 nan 8.290 nan 0.000 0.535 29 L N 0.044 121.127 121.223 -0.234 0.000 2.476 29 L HA 0.157 4.497 4.340 0.001 0.000 0.264 29 L C 0.724 177.522 176.870 -0.120 0.000 1.224 29 L CA -1.099 53.617 54.840 -0.208 0.000 0.821 29 L CB 0.511 42.438 42.059 -0.220 0.000 1.101 29 L HN -0.102 nan 8.230 nan 0.000 0.488 30 L N 3.176 124.341 121.223 -0.097 0.000 2.530 30 L HA 0.068 4.409 4.340 0.001 0.000 0.247 30 L C 0.090 176.932 176.870 -0.047 0.000 1.416 30 L CA 0.848 55.651 54.840 -0.063 0.000 1.202 30 L CB -2.080 39.948 42.059 -0.052 0.000 1.415 30 L HN 0.639 nan 8.230 nan 0.000 0.443 31 K N 1.085 121.457 120.400 -0.046 0.000 2.736 31 K HA 0.528 4.848 4.320 0.001 0.000 0.290 31 K C -3.136 173.446 176.600 -0.030 0.000 1.033 31 K CA -1.592 54.675 56.287 -0.033 0.000 0.852 31 K CB 0.486 32.968 32.500 -0.030 0.000 1.494 31 K HN -0.259 nan 8.250 nan 0.000 0.378 32 P HA 0.211 nan 4.420 nan 0.000 0.271 32 P C -2.530 174.759 177.300 -0.018 0.000 1.216 32 P CA -1.090 61.999 63.100 -0.018 0.000 0.771 32 P CB -0.279 31.414 31.700 -0.012 0.000 0.864 33 P HA 0.017 nan 4.420 nan 0.000 0.264 33 P C 1.092 178.388 177.300 -0.007 0.000 1.193 33 P CA 1.149 64.239 63.100 -0.015 0.000 0.763 33 P CB 0.048 31.739 31.700 -0.015 0.000 0.810 34 G N 2.815 111.613 108.800 -0.002 0.000 2.189 34 G HA2 -0.341 3.620 3.960 0.001 0.000 0.267 34 G HA3 -0.341 3.620 3.960 0.001 0.000 0.267 34 G C 1.198 176.102 174.900 0.007 0.000 0.975 34 G CA 0.719 45.823 45.100 0.006 0.000 0.644 34 G HN 0.595 nan 8.290 nan 0.000 0.537 35 S N -1.114 114.587 115.700 0.001 0.000 2.469 35 S HA 0.153 4.624 4.470 0.001 0.000 0.238 35 S C 1.751 176.355 174.600 0.006 0.000 0.998 35 S CA 1.324 59.526 58.200 0.002 0.000 0.957 35 S CB 0.011 63.210 63.200 -0.003 0.000 0.764 35 S HN 0.374 nan 8.310 nan 0.000 0.514 36 L N 1.824 123.052 121.223 0.009 0.000 2.611 36 L HA 0.394 4.735 4.340 0.001 0.000 0.229 36 L C 1.774 178.657 176.870 0.022 0.000 1.137 36 L CA 0.262 55.109 54.840 0.013 0.000 0.901 36 L CB -1.134 40.932 42.059 0.011 0.000 1.098 36 L HN 0.499 nan 8.230 nan 0.000 0.456 37 G N 0.731 109.546 108.800 0.026 0.000 2.702 37 G HA2 -0.502 3.459 3.960 0.001 0.000 0.342 37 G HA3 -0.502 3.459 3.960 0.001 0.000 0.342 37 G C 1.491 176.422 174.900 0.053 0.000 1.258 37 G CA 0.930 46.053 45.100 0.038 0.000 0.990 37 G HN 0.319 nan 8.290 nan 0.000 0.548 38 R N -0.546 120.001 120.500 0.078 0.000 2.193 38 R HA 0.097 4.438 4.340 0.001 0.000 0.229 38 R C 2.680 179.024 176.300 0.074 0.000 1.110 38 R CA 1.368 57.544 56.100 0.126 0.000 0.988 38 R CB -0.447 30.000 30.300 0.245 0.000 0.871 38 R HN 0.359 nan 8.270 nan 0.000 0.458 39 L N 0.977 122.213 121.223 0.022 0.000 2.141 39 L HA -0.131 4.210 4.340 0.001 0.000 0.209 39 L C 1.508 178.391 176.870 0.022 0.000 1.094 39 L CA 1.769 56.601 54.840 -0.014 0.000 0.763 39 L CB -0.222 41.829 42.059 -0.013 0.000 0.908 39 L HN 0.201 nan 8.230 nan 0.000 0.437 40 E N -1.779 118.445 120.200 0.040 0.000 2.046 40 E HA -0.153 4.198 4.350 0.001 0.000 0.190 40 E C 1.950 178.581 176.600 0.052 0.000 0.982 40 E CA 1.536 57.969 56.400 0.055 0.000 0.800 40 E CB -0.267 29.462 29.700 0.049 0.000 0.756 40 E HN 0.403 nan 8.360 nan 0.000 0.449 41 T N 2.048 116.633 114.554 0.052 0.000 2.720 41 T HA -0.151 4.199 4.350 0.001 0.000 0.268 41 T C 1.833 176.562 174.700 0.047 0.000 1.037 41 T CA 0.885 63.016 62.100 0.051 0.000 1.144 41 T CB -0.245 68.663 68.868 0.068 0.000 0.864 41 T HN 0.009 nan 8.240 nan 0.000 0.444 42 L N 1.685 122.944 121.223 0.060 0.000 1.994 42 L HA 0.037 4.378 4.340 0.001 0.000 0.208 42 L C 2.647 179.517 176.870 0.001 0.000 1.071 42 L CA 2.095 56.964 54.840 0.049 0.000 0.745 42 L CB -1.334 40.733 42.059 0.015 0.000 0.892 42 L HN 0.228 nan 8.230 nan 0.000 0.431 43 A N -1.084 121.731 122.820 -0.009 0.000 1.917 43 A HA -0.203 4.118 4.320 0.001 0.000 0.219 43 A C 2.295 179.816 177.584 -0.105 0.000 1.182 43 A CA 2.349 54.350 52.037 -0.061 0.000 0.633 43 A CB -1.225 17.778 19.000 0.005 0.000 0.819 43 A HN 0.349 nan 8.150 nan 0.000 0.448 44 V N -0.046 119.845 119.914 -0.039 0.000 2.427 44 V HA -0.291 3.829 4.120 0.001 0.000 0.248 44 V C 2.705 178.764 176.094 -0.058 0.000 1.051 44 V CA 2.214 64.488 62.300 -0.043 0.000 1.048 44 V CB -0.770 31.055 31.823 0.004 0.000 0.666 44 V HN 0.788 nan 8.190 nan 0.000 0.456 45 Q N -0.168 119.607 119.800 -0.041 0.000 2.061 45 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 45 Q C 2.278 178.238 176.000 -0.066 0.000 0.984 45 Q CA 1.929 57.701 55.803 -0.050 0.000 0.846 45 Q CB -0.173 28.552 28.738 -0.021 0.000 0.902 45 Q HN 0.607 nan 8.270 nan 0.000 0.421 46 L N 0.287 121.475 121.223 -0.059 0.000 2.046 46 L HA -0.174 4.166 4.340 0.001 0.000 0.208 46 L C 2.598 179.420 176.870 -0.081 0.000 1.077 46 L CA 1.045 55.851 54.840 -0.056 0.000 0.747 46 L CB -0.626 41.394 42.059 -0.065 0.000 0.896 46 L HN 0.296 nan 8.230 nan 0.000 0.432 47 A N 0.178 122.917 122.820 -0.134 0.000 2.019 47 A HA -0.122 4.199 4.320 0.001 0.000 0.219 47 A C 2.283 179.821 177.584 -0.077 0.000 1.164 47 A CA 1.621 53.571 52.037 -0.144 0.000 0.644 47 A CB -1.008 17.867 19.000 -0.208 0.000 0.805 47 A HN 0.468 nan 8.150 nan 0.000 0.449 48 G N -1.213 107.545 108.800 -0.070 0.000 2.813 48 G HA2 0.203 4.164 3.960 0.001 0.000 0.209 48 G HA3 0.203 4.164 3.960 0.001 0.000 0.209 48 G C 0.676 175.555 174.900 -0.035 0.000 1.150 48 G CA -0.155 44.910 45.100 -0.058 0.000 0.785 48 G HN 0.482 nan 8.290 nan 0.000 0.535 49 M N 1.466 121.063 119.600 -0.005 0.000 2.156 49 M HA 0.183 4.664 4.480 0.001 0.000 0.345 49 M C -1.551 174.824 176.300 0.125 0.000 1.398 49 M CA -1.645 53.726 55.300 0.118 0.000 1.148 49 M CB 1.646 34.346 32.600 0.168 0.000 1.663 49 M HN -0.138 nan 8.290 nan 0.000 0.464 50 P HA -0.141 nan 4.420 nan 0.000 0.216 50 P C 1.349 178.689 177.300 0.066 0.000 1.150 50 P CA 1.372 64.529 63.100 0.094 0.000 0.843 50 P CB -0.057 31.698 31.700 0.092 0.000 0.787 51 G N -0.767 108.080 108.800 0.078 0.000 2.625 51 G HA2 -0.123 3.837 3.960 0.001 0.000 0.214 51 G HA3 -0.123 3.837 3.960 0.001 0.000 0.214 51 G C 1.241 176.164 174.900 0.037 0.000 1.132 51 G CA 0.131 45.260 45.100 0.049 0.000 0.782 51 G HN 0.267 nan 8.290 nan 0.000 0.538 52 L N -0.369 120.879 121.223 0.041 0.000 2.592 52 L HA 0.152 4.492 4.340 0.001 0.000 0.227 52 L C 0.475 177.349 176.870 0.006 0.000 1.127 52 L CA -0.176 54.675 54.840 0.017 0.000 0.884 52 L CB -0.175 41.891 42.059 0.012 0.000 1.065 52 L HN 0.113 nan 8.230 nan 0.000 0.457 53 N N 0.417 119.124 118.700 0.012 0.000 2.780 53 N HA -0.176 4.564 4.740 0.001 0.000 0.248 53 N C 0.958 176.472 175.510 0.006 0.000 1.102 53 N CA 0.944 53.999 53.050 0.008 0.000 0.697 53 N CB -1.862 36.628 38.487 0.005 0.000 1.028 53 N HN 0.507 nan 8.380 nan 0.000 0.554 54 G N -1.749 107.049 108.800 -0.002 0.000 2.203 54 G HA2 -0.270 3.690 3.960 0.001 0.000 0.263 54 G HA3 -0.270 3.690 3.960 0.001 0.000 0.263 54 G C 0.107 174.980 174.900 -0.044 0.000 1.012 54 G CA 1.384 46.475 45.100 -0.014 0.000 0.749 54 G HN 1.090 nan 8.290 nan 0.000 0.512 55 T N -0.658 113.854 114.554 -0.071 0.000 2.840 55 T HA 0.617 4.967 4.350 0.001 0.000 0.317 55 T C -3.160 171.424 174.700 -0.192 0.000 1.401 55 T CA -0.829 61.170 62.100 -0.169 0.000 1.028 55 T CB 2.380 71.271 68.868 0.038 0.000 1.317 55 T HN -0.044 nan 8.240 nan 0.000 0.495 56 P HA 0.352 nan 4.420 nan 0.000 0.275 56 P C -1.196 176.131 177.300 0.044 0.000 1.276 56 P CA 0.029 62.999 63.100 -0.217 0.000 0.782 56 P CB 0.124 31.607 31.700 -0.361 0.000 0.851 57 Q N 1.137 120.947 119.800 0.017 0.000 2.456 57 Q HA 0.707 5.048 4.340 0.001 0.000 0.284 57 Q C -1.329 174.663 176.000 -0.012 0.000 1.061 57 Q CA -1.141 54.671 55.803 0.014 0.000 0.799 57 Q CB 2.687 31.415 28.738 -0.017 0.000 1.445 57 Q HN 0.068 nan 8.270 nan 0.000 0.411 58 V N 1.085 120.984 119.914 -0.025 0.000 2.567 58 V HA 0.564 4.684 4.120 0.001 0.000 0.298 58 V C 0.034 176.098 176.094 -0.050 0.000 1.047 58 V CA -0.327 61.950 62.300 -0.038 0.000 0.880 58 V CB 1.371 33.178 31.823 -0.027 0.000 1.009 58 V HN 0.985 nan 8.190 nan 0.000 0.429 59 G N 3.356 112.117 108.800 -0.066 0.000 3.223 59 G HA2 0.335 4.296 3.960 0.001 0.000 0.198 59 G HA3 0.335 4.296 3.960 0.001 0.000 0.198 59 G C -0.075 174.782 174.900 -0.072 0.000 1.980 59 G CA -0.061 45.000 45.100 -0.065 0.000 0.828 59 G HN 0.526 nan 8.290 nan 0.000 0.680 60 E N 0.616 120.764 120.200 -0.088 0.000 2.349 60 E HA 0.533 4.884 4.350 0.001 0.000 0.262 60 E C -0.719 175.798 176.600 -0.139 0.000 1.088 60 E CA -0.056 56.292 56.400 -0.087 0.000 0.899 60 E CB 1.623 31.282 29.700 -0.068 0.000 1.044 60 E HN 0.179 nan 8.360 nan 0.000 0.420 61 K N 0.111 120.448 120.400 -0.105 0.000 2.316 61 K HA 0.756 5.077 4.320 0.001 0.000 0.251 61 K C -1.145 175.415 176.600 -0.067 0.000 0.934 61 K CA -0.602 55.612 56.287 -0.121 0.000 0.802 61 K CB 2.271 34.736 32.500 -0.058 0.000 1.171 61 K HN 0.498 nan 8.250 nan 0.000 0.426 62 A N 1.614 124.385 122.820 -0.081 0.000 2.455 62 A HA 0.628 4.949 4.320 0.001 0.000 0.300 62 A C -1.403 176.268 177.584 0.146 0.000 1.040 62 A CA -0.715 51.366 52.037 0.074 0.000 0.697 62 A CB 1.336 20.381 19.000 0.076 0.000 1.265 62 A HN 0.384 nan 8.150 nan 0.000 0.407 63 V N 2.870 122.899 119.914 0.192 0.000 2.357 63 V HA 0.391 4.512 4.120 0.001 0.000 0.284 63 V C -0.853 175.372 176.094 0.219 0.000 1.018 63 V CA -0.389 62.020 62.300 0.181 0.000 0.841 63 V CB 0.999 32.902 31.823 0.133 0.000 0.991 63 V HN 0.690 nan 8.190 nan 0.000 0.437 64 L N 6.256 127.599 121.223 0.200 0.000 2.264 64 L HA 0.497 4.838 4.340 0.001 0.000 0.289 64 L C -0.076 176.871 176.870 0.128 0.000 1.044 64 L CA 0.100 55.050 54.840 0.184 0.000 0.807 64 L CB 1.659 43.807 42.059 0.150 0.000 1.192 64 L HN 0.416 nan 8.230 nan 0.000 0.425 65 V N 4.648 124.632 119.914 0.116 0.000 2.347 65 V HA 0.449 4.570 4.120 0.001 0.000 0.280 65 V C 0.115 176.242 176.094 0.054 0.000 1.021 65 V CA -0.702 61.646 62.300 0.080 0.000 0.847 65 V CB 1.398 33.266 31.823 0.074 0.000 0.990 65 V HN 0.571 nan 8.190 nan 0.000 0.444 66 M N 4.483 124.113 119.600 0.048 0.000 2.063 66 M HA 0.391 4.872 4.480 0.001 0.000 0.348 66 M C -0.561 175.769 176.300 0.051 0.000 1.180 66 M CA -0.043 55.279 55.300 0.037 0.000 1.059 66 M CB 0.521 33.145 32.600 0.039 0.000 1.544 66 M HN 0.540 nan 8.290 nan 0.000 0.447 67 C N 2.944 122.266 119.300 0.038 0.000 2.355 67 C HA 1.010 5.471 4.460 0.001 0.000 0.332 67 C C 0.416 175.435 174.990 0.049 0.000 1.255 67 C CA -0.641 58.405 59.018 0.047 0.000 1.792 67 C CB 0.754 28.511 27.740 0.028 0.000 2.300 67 C HN 0.990 nan 8.230 nan 0.000 0.515 68 A N 2.308 125.164 122.820 0.059 0.000 2.597 68 A HA 0.705 5.025 4.320 0.001 0.000 0.292 68 A C -1.788 175.770 177.584 -0.043 0.000 1.057 68 A CA -0.480 51.573 52.037 0.027 0.000 0.674 68 A CB 0.943 19.979 19.000 0.060 0.000 1.278 68 A HN 0.764 nan 8.150 nan 0.000 0.416 69 D N 0.788 121.131 120.400 -0.095 0.000 2.268 69 D HA 0.516 5.156 4.640 0.001 0.000 0.249 69 D C -0.898 175.207 176.300 -0.325 0.000 1.008 69 D CA 0.073 54.023 54.000 -0.084 0.000 0.939 69 D CB 0.937 41.713 40.800 -0.039 0.000 1.170 69 D HN 0.551 nan 8.370 nan 0.000 0.468 70 H N -0.350 118.725 119.070 0.007 0.000 2.589 70 H HA 0.238 4.794 4.556 0.001 0.000 0.351 70 H C 0.951 176.313 175.328 0.055 0.000 1.074 70 H CA -0.640 55.404 56.048 -0.007 0.000 1.203 70 H CB 2.168 31.941 29.762 0.019 0.000 1.558 70 H HN 0.585 nan 8.280 nan 0.000 0.522 71 G N 1.662 110.524 108.800 0.104 0.000 2.448 71 G HA2 -0.207 3.753 3.960 0.001 0.000 0.219 71 G HA3 -0.207 3.753 3.960 0.001 0.000 0.219 71 G C 1.457 176.447 174.900 0.149 0.000 1.127 71 G CA 0.596 45.761 45.100 0.108 0.000 0.766 71 G HN 0.461 nan 8.290 nan 0.000 0.552 72 V N -0.186 119.813 119.914 0.141 0.000 3.026 72 V HA -0.078 4.042 4.120 0.001 0.000 0.265 72 V C 2.088 178.251 176.094 0.115 0.000 1.121 72 V CA 1.550 63.907 62.300 0.095 0.000 1.142 72 V CB -0.394 31.458 31.823 0.048 0.000 0.730 72 V HN 0.646 nan 8.190 nan 0.000 0.503 73 W N 1.018 122.337 121.300 0.031 0.000 2.350 73 W HA -0.203 4.457 4.660 0.001 0.000 0.289 73 W C 1.841 178.367 176.519 0.012 0.000 1.215 73 W CA 1.812 59.170 57.345 0.022 0.000 1.236 73 W CB -0.055 29.429 29.460 0.040 0.000 1.130 73 W HN 0.362 nan 8.180 nan 0.000 0.541 74 D N 0.209 120.751 120.400 0.236 0.000 2.351 74 D HA -0.154 4.486 4.640 0.001 0.000 0.216 74 D C 1.539 177.805 176.300 -0.056 0.000 0.968 74 D CA 1.088 55.160 54.000 0.119 0.000 0.899 74 D CB -0.371 40.520 40.800 0.152 0.000 0.907 74 D HN 0.317 nan 8.370 nan 0.000 0.514 75 E N -0.114 120.031 120.200 -0.092 0.000 2.502 75 E HA 0.111 4.461 4.350 0.001 0.000 0.194 75 E C 1.304 177.795 176.600 -0.181 0.000 1.062 75 E CA 0.248 56.585 56.400 -0.106 0.000 0.867 75 E CB 0.051 29.710 29.700 -0.068 0.000 0.888 75 E HN 0.278 nan 8.360 nan 0.000 0.510 76 G N 1.607 110.214 108.800 -0.323 0.000 2.176 76 G HA2 -0.320 3.640 3.960 0.001 0.000 0.252 76 G HA3 -0.320 3.640 3.960 0.001 0.000 0.252 76 G C 1.010 175.724 174.900 -0.310 0.000 1.024 76 G CA 0.562 45.439 45.100 -0.371 0.000 0.755 76 G HN 0.346 nan 8.290 nan 0.000 0.507 77 V N -3.746 115.983 119.914 -0.308 0.000 3.623 77 V HA 0.721 4.841 4.120 0.001 0.000 0.271 77 V C 1.024 176.998 176.094 -0.201 0.000 1.248 77 V CA 1.132 63.311 62.300 -0.203 0.000 1.156 77 V CB 0.028 31.771 31.823 -0.134 0.000 0.870 77 V HN 1.890 nan 8.190 nan 0.000 0.453 78 A N 0.126 122.751 122.820 -0.326 0.000 2.422 78 A HA 0.699 5.019 4.320 0.001 0.000 0.302 78 A C 0.295 177.784 177.584 -0.158 0.000 1.041 78 A CA 0.169 52.098 52.037 -0.179 0.000 0.708 78 A CB 2.075 21.067 19.000 -0.015 0.000 1.257 78 A HN 0.909 nan 8.150 nan 0.000 0.414 79 V N -0.323 119.579 119.914 -0.020 0.000 3.406 79 V HA 0.130 4.250 4.120 0.001 0.000 0.263 79 V C 0.737 176.918 176.094 0.144 0.000 1.172 79 V CA 0.962 63.278 62.300 0.028 0.000 1.140 79 V CB -0.629 31.200 31.823 0.009 0.000 0.784 79 V HN 0.550 nan 8.190 nan 0.000 0.467 80 S N 2.823 118.648 115.700 0.208 0.000 2.548 80 S HA 0.421 4.891 4.470 0.001 0.000 0.277 80 S C -2.293 172.530 174.600 0.372 0.000 1.315 80 S CA -0.483 57.854 58.200 0.229 0.000 1.050 80 S CB 0.717 64.023 63.200 0.177 0.000 0.918 80 S HN 0.362 nan 8.310 nan 0.000 0.497 81 P HA 0.101 nan 4.420 nan 0.000 0.266 81 P C 0.697 177.919 177.300 -0.129 0.000 1.195 81 P CA -0.227 62.956 63.100 0.138 0.000 0.768 81 P CB 0.516 32.245 31.700 0.048 0.000 0.838 82 K N 2.459 122.467 120.400 -0.654 0.000 2.103 82 K HA -0.157 4.163 4.320 0.001 0.000 0.207 82 K C 1.727 178.108 176.600 -0.365 0.000 1.048 82 K CA 1.171 56.959 56.287 -0.832 0.000 0.930 82 K CB -0.372 31.355 32.500 -1.287 0.000 0.716 82 K HN 0.377 nan 8.250 nan 0.000 0.444 83 I N 0.615 121.030 120.570 -0.258 0.000 2.700 83 I HA -0.231 3.940 4.170 0.001 0.000 0.261 83 I C 1.472 177.539 176.117 -0.085 0.000 1.219 83 I CA 0.605 61.820 61.300 -0.143 0.000 1.463 83 I CB 0.200 38.136 38.000 -0.108 0.000 1.092 83 I HN -0.037 nan 8.210 nan 0.000 0.452 84 V N 0.673 120.546 119.914 -0.067 0.000 2.469 84 V HA -0.320 3.801 4.120 0.001 0.000 0.251 84 V C 2.368 178.452 176.094 -0.016 0.000 1.064 84 V CA 2.406 64.693 62.300 -0.022 0.000 1.066 84 V CB -1.210 30.618 31.823 0.009 0.000 0.667 84 V HN 0.522 nan 8.190 nan 0.000 0.461 85 T N 0.564 115.100 114.554 -0.029 0.000 2.684 85 T HA -0.202 4.148 4.350 0.001 0.000 0.267 85 T C 2.083 176.776 174.700 -0.012 0.000 1.036 85 T CA 1.758 63.854 62.100 -0.007 0.000 1.148 85 T CB -0.439 68.425 68.868 -0.006 0.000 0.863 85 T HN 0.600 nan 8.240 nan 0.000 0.436 86 A N 0.817 123.619 122.820 -0.030 0.000 1.930 86 A HA 0.032 4.352 4.320 0.001 0.000 0.217 86 A C 2.301 179.875 177.584 -0.018 0.000 1.175 86 A CA 1.063 53.084 52.037 -0.026 0.000 0.627 86 A CB -0.746 18.232 19.000 -0.037 0.000 0.815 86 A HN 0.505 nan 8.150 nan 0.000 0.443 87 I N -0.694 119.864 120.570 -0.019 0.000 2.142 87 I HA -0.275 3.896 4.170 0.001 0.000 0.240 87 I C 2.751 178.866 176.117 -0.003 0.000 1.078 87 I CA 1.300 62.593 61.300 -0.011 0.000 1.343 87 I CB -0.293 37.700 38.000 -0.010 0.000 1.046 87 I HN 0.290 nan 8.210 nan 0.000 0.405 88 Q N 0.452 120.253 119.800 0.002 0.000 2.124 88 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 88 Q C 2.416 178.422 176.000 0.009 0.000 0.977 88 Q CA 1.754 57.562 55.803 0.009 0.000 0.850 88 Q CB -0.394 28.354 28.738 0.017 0.000 0.901 88 Q HN 0.583 nan 8.270 nan 0.000 0.429 89 A N 0.798 123.621 122.820 0.006 0.000 1.933 89 A HA -0.098 4.222 4.320 0.001 0.000 0.218 89 A C 2.300 179.885 177.584 0.001 0.000 1.175 89 A CA 1.836 53.877 52.037 0.006 0.000 0.628 89 A CB -0.592 18.409 19.000 0.001 0.000 0.814 89 A HN 0.367 nan 8.150 nan 0.000 0.444 90 A N 0.313 123.132 122.820 -0.003 0.000 1.902 90 A HA -0.189 4.131 4.320 0.001 0.000 0.217 90 A C 1.889 179.472 177.584 -0.002 0.000 1.181 90 A CA 1.721 53.755 52.037 -0.005 0.000 0.623 90 A CB -0.642 18.354 19.000 -0.007 0.000 0.818 90 A HN 0.525 nan 8.150 nan 0.000 0.443 91 N N -0.132 118.569 118.700 0.001 0.000 2.205 91 N HA -0.127 4.613 4.740 0.001 0.000 0.186 91 N C 1.604 177.117 175.510 0.005 0.000 1.015 91 N CA 1.401 54.453 53.050 0.003 0.000 0.862 91 N CB -0.402 38.088 38.487 0.006 0.000 0.986 91 N HN 0.438 nan 8.380 nan 0.000 0.429 92 M N 0.330 119.935 119.600 0.007 0.000 2.213 92 M HA -0.087 4.393 4.480 0.001 0.000 0.263 92 M C 1.982 178.283 176.300 0.002 0.000 1.062 92 M CA 1.338 56.643 55.300 0.009 0.000 1.105 92 M CB -1.368 31.241 32.600 0.015 0.000 1.385 92 M HN 0.261 nan 8.290 nan 0.000 0.417 93 T N -1.230 113.322 114.554 -0.002 0.000 2.995 93 T HA -0.064 4.286 4.350 0.001 0.000 0.269 93 T C 1.613 176.308 174.700 -0.008 0.000 1.091 93 T CA 0.591 62.685 62.100 -0.009 0.000 1.128 93 T CB -0.258 68.604 68.868 -0.010 0.000 0.891 93 T HN 0.482 nan 8.240 nan 0.000 0.492 94 R N 0.981 121.479 120.500 -0.004 0.000 2.334 94 R HA 0.387 4.727 4.340 0.001 0.000 0.216 94 R C 1.780 178.079 176.300 -0.002 0.000 0.905 94 R CA 0.386 56.484 56.100 -0.003 0.000 1.064 94 R CB -0.270 30.029 30.300 -0.002 0.000 1.046 94 R HN 0.499 nan 8.270 nan 0.000 0.508 95 G N 1.914 110.714 108.800 -0.000 0.000 2.160 95 G HA2 -0.318 3.643 3.960 0.001 0.000 0.251 95 G HA3 -0.318 3.643 3.960 0.001 0.000 0.251 95 G C 0.752 175.656 174.900 0.005 0.000 1.008 95 G CA 0.878 45.979 45.100 0.002 0.000 0.724 95 G HN 0.469 nan 8.290 nan 0.000 0.514 96 T N -2.040 112.518 114.554 0.006 0.000 3.060 96 T HA 0.377 4.728 4.350 0.001 0.000 0.249 96 T C 1.384 176.090 174.700 0.010 0.000 1.079 96 T CA 1.189 63.293 62.100 0.007 0.000 1.013 96 T CB 0.342 69.213 68.868 0.006 0.000 0.975 96 T HN 1.278 nan 8.240 nan 0.000 0.518 97 T N -1.168 113.393 114.554 0.012 0.000 2.816 97 T HA 0.551 4.901 4.350 0.001 0.000 0.282 97 T C 1.818 176.527 174.700 0.015 0.000 0.993 97 T CA -0.043 62.066 62.100 0.015 0.000 0.994 97 T CB 0.979 69.858 68.868 0.018 0.000 1.025 97 T HN 0.090 nan 8.240 nan 0.000 0.529 98 G N -0.204 108.605 108.800 0.016 0.000 2.491 98 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 98 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 98 G C 1.546 176.455 174.900 0.015 0.000 1.180 98 G CA 0.912 46.020 45.100 0.014 0.000 0.774 98 G HN 0.749 nan 8.290 nan 0.000 0.562 99 V N 0.285 120.211 119.914 0.021 0.000 2.407 99 V HA -0.186 3.935 4.120 0.001 0.000 0.248 99 V C 2.901 179.012 176.094 0.028 0.000 1.055 99 V CA 2.238 64.554 62.300 0.027 0.000 1.049 99 V CB -0.690 31.156 31.823 0.039 0.000 0.662 99 V HN 0.498 nan 8.190 nan 0.000 0.455 100 C N -0.799 118.515 119.300 0.024 0.000 2.432 100 C HA -0.111 4.349 4.460 0.001 0.000 0.277 100 C C 2.640 177.640 174.990 0.017 0.000 1.249 100 C CA 1.316 60.346 59.018 0.020 0.000 1.725 100 C CB -0.962 26.787 27.740 0.015 0.000 2.028 100 C HN 0.495 nan 8.230 nan 0.000 0.477 101 V N 0.834 120.757 119.914 0.014 0.000 2.358 101 V HA -0.195 3.926 4.120 0.001 0.000 0.246 101 V C 2.289 178.390 176.094 0.013 0.000 1.047 101 V CA 1.812 64.119 62.300 0.012 0.000 1.035 101 V CB -0.544 31.285 31.823 0.010 0.000 0.658 101 V HN 0.553 nan 8.190 nan 0.000 0.452 102 L N -0.185 121.047 121.223 0.014 0.000 2.109 102 L HA -0.075 4.266 4.340 0.001 0.000 0.207 102 L C 2.700 179.582 176.870 0.020 0.000 1.086 102 L CA 1.338 56.187 54.840 0.015 0.000 0.760 102 L CB -0.766 41.300 42.059 0.011 0.000 0.910 102 L HN 0.348 nan 8.230 nan 0.000 0.437 103 A N 0.235 123.070 122.820 0.025 0.000 1.898 103 A HA -0.142 4.178 4.320 0.001 0.000 0.216 103 A C 2.553 180.150 177.584 0.022 0.000 1.181 103 A CA 1.622 53.676 52.037 0.029 0.000 0.620 103 A CB -0.643 18.380 19.000 0.039 0.000 0.819 103 A HN 0.377 nan 8.150 nan 0.000 0.442 104 A N -0.987 121.844 122.820 0.017 0.000 1.908 104 A HA -0.227 4.094 4.320 0.001 0.000 0.218 104 A C 2.134 179.725 177.584 0.011 0.000 1.181 104 A CA 2.118 54.163 52.037 0.012 0.000 0.627 104 A CB -0.540 18.466 19.000 0.009 0.000 0.818 104 A HN 0.525 nan 8.150 nan 0.000 0.445 105 Q N -0.469 119.338 119.800 0.012 0.000 2.170 105 Q HA -0.011 4.329 4.340 0.001 0.000 0.203 105 Q C 1.845 177.852 176.000 0.012 0.000 0.976 105 Q CA 1.816 57.626 55.803 0.011 0.000 0.858 105 Q CB -0.444 28.301 28.738 0.012 0.000 0.907 105 Q HN 0.606 nan 8.270 nan 0.000 0.433 106 A N -1.336 121.492 122.820 0.014 0.000 2.218 106 A HA 0.404 4.724 4.320 0.001 0.000 0.209 106 A C 1.383 178.972 177.584 0.009 0.000 1.168 106 A CA 0.657 52.702 52.037 0.013 0.000 0.804 106 A CB -0.434 18.578 19.000 0.019 0.000 0.834 106 A HN 0.541 nan 8.150 nan 0.000 0.482 107 G N -1.633 107.172 108.800 0.009 0.000 2.160 107 G HA2 0.113 4.074 3.960 0.001 0.000 0.244 107 G HA3 0.113 4.074 3.960 0.001 0.000 0.244 107 G C 0.278 175.181 174.900 0.006 0.000 1.022 107 G CA 0.457 45.560 45.100 0.005 0.000 0.741 107 G HN 1.547 nan 8.290 nan 0.000 0.508 108 A N -1.019 121.810 122.820 0.015 0.000 2.306 108 A HA 1.025 5.345 4.320 0.001 0.000 0.330 108 A C 0.287 177.895 177.584 0.039 0.000 1.146 108 A CA 0.700 52.752 52.037 0.024 0.000 0.827 108 A CB 1.114 20.132 19.000 0.031 0.000 1.178 108 A HN 1.716 nan 8.150 nan 0.000 0.490 109 K N 0.441 120.880 120.400 0.064 0.000 2.138 109 K HA 0.656 4.976 4.320 0.001 0.000 0.263 109 K C -0.777 175.904 176.600 0.134 0.000 0.965 109 K CA -0.541 55.789 56.287 0.071 0.000 0.868 109 K CB 1.301 33.843 32.500 0.069 0.000 1.083 109 K HN 0.891 nan 8.250 nan 0.000 0.443 110 V N 4.096 124.052 119.914 0.069 0.000 2.407 110 V HA 0.304 4.424 4.120 0.001 0.000 0.278 110 V C -0.214 175.907 176.094 0.045 0.000 1.037 110 V CA -0.756 61.608 62.300 0.106 0.000 0.900 110 V CB 0.846 32.704 31.823 0.059 0.000 0.983 110 V HN 0.895 nan 8.190 nan 0.000 0.459 111 H N 3.504 122.634 119.070 0.100 0.000 2.551 111 H HA 0.413 4.970 4.556 0.001 0.000 0.321 111 H C -0.805 174.567 175.328 0.073 0.000 1.028 111 H CA -0.531 55.587 56.048 0.117 0.000 1.215 111 H CB 2.003 31.895 29.762 0.216 0.000 1.414 111 H HN 0.437 nan 8.280 nan 0.000 0.480 112 V N 6.109 126.084 119.914 0.102 0.000 2.406 112 V HA 0.248 4.369 4.120 0.001 0.000 0.272 112 V C 0.559 176.664 176.094 0.019 0.000 1.043 112 V CA -0.426 61.906 62.300 0.054 0.000 0.915 112 V CB 1.006 32.843 31.823 0.022 0.000 0.988 112 V HN 0.578 nan 8.190 nan 0.000 0.466 113 I N 3.414 123.981 120.570 -0.005 0.000 2.418 113 I HA 0.361 4.532 4.170 0.001 0.000 0.287 113 I C -0.678 175.407 176.117 -0.054 0.000 1.008 113 I CA -0.405 60.854 61.300 -0.068 0.000 1.104 113 I CB 2.043 39.967 38.000 -0.126 0.000 1.264 113 I HN 0.539 nan 8.210 nan 0.000 0.438 114 D N 6.370 126.730 120.400 -0.067 0.000 2.365 114 D HA 0.197 4.838 4.640 0.001 0.000 0.237 114 D C 0.705 176.955 176.300 -0.083 0.000 1.190 114 D CA -0.253 53.713 54.000 -0.056 0.000 0.867 114 D CB 1.508 42.276 40.800 -0.052 0.000 1.050 114 D HN 0.400 nan 8.370 nan 0.000 0.491 115 V N 1.540 121.417 119.914 -0.062 0.000 3.578 115 V HA 0.561 4.681 4.120 0.001 0.000 0.290 115 V C 0.963 176.961 176.094 -0.159 0.000 1.376 115 V CA 0.374 62.610 62.300 -0.107 0.000 1.083 115 V CB 0.302 32.096 31.823 -0.049 0.000 0.911 115 V HN 0.617 nan 8.190 nan 0.000 0.433 116 G N 0.657 109.428 108.800 -0.047 0.000 4.154 116 G HA2 0.190 4.151 3.960 0.001 0.000 0.228 116 G HA3 0.190 4.151 3.960 0.001 0.000 0.228 116 G C -0.429 174.518 174.900 0.078 0.000 2.157 116 G CA -0.577 44.541 45.100 0.030 0.000 1.088 116 G HN 0.322 nan 8.290 nan 0.000 0.506 117 I N 0.979 121.555 120.570 0.011 0.000 2.588 117 I HA 0.157 4.328 4.170 0.001 0.000 0.283 117 I C 0.100 176.212 176.117 -0.009 0.000 1.119 117 I CA -0.190 61.109 61.300 -0.001 0.000 1.419 117 I CB 1.167 39.158 38.000 -0.014 0.000 1.394 117 I HN 0.061 nan 8.210 nan 0.000 0.562 118 D N 6.452 126.839 120.400 -0.020 0.000 2.563 118 D HA 0.563 5.204 4.640 0.001 0.000 0.222 118 D C -0.472 175.802 176.300 -0.042 0.000 1.145 118 D CA 0.156 54.139 54.000 -0.027 0.000 1.001 118 D CB 0.062 40.841 40.800 -0.036 0.000 1.049 118 D HN 0.645 nan 8.370 nan 0.000 0.515 119 A N 2.243 125.043 122.820 -0.034 0.000 2.483 119 A HA 0.396 4.717 4.320 0.001 0.000 0.294 119 A C -0.576 176.990 177.584 -0.030 0.000 1.077 119 A CA -0.858 51.158 52.037 -0.035 0.000 0.633 119 A CB 0.558 19.535 19.000 -0.039 0.000 1.318 119 A HN 0.251 nan 8.150 nan 0.000 0.455 120 E N 0.912 121.096 120.200 -0.027 0.000 2.408 120 E HA 0.357 4.707 4.350 0.001 0.000 0.259 120 E C -2.157 174.427 176.600 -0.026 0.000 1.110 120 E CA -1.273 55.112 56.400 -0.025 0.000 0.929 120 E CB 0.130 29.817 29.700 -0.022 0.000 0.971 120 E HN 0.363 nan 8.360 nan 0.000 0.438 121 P HA 0.013 nan 4.420 nan 0.000 0.266 121 P C -0.694 176.592 177.300 -0.023 0.000 1.195 121 P CA 0.585 63.668 63.100 -0.028 0.000 0.768 121 P CB 0.337 32.020 31.700 -0.029 0.000 0.838 122 I N 4.879 125.435 120.570 -0.023 0.000 2.339 122 I HA 0.270 4.441 4.170 0.001 0.000 0.290 122 I C -2.016 174.091 176.117 -0.017 0.000 0.994 122 I CA -2.537 58.752 61.300 -0.019 0.000 1.191 122 I CB 1.275 39.264 38.000 -0.018 0.000 1.343 122 I HN 0.164 nan 8.210 nan 0.000 0.458 123 P HA 0.173 nan 4.420 nan 0.000 0.268 123 P C 0.844 178.137 177.300 -0.012 0.000 1.204 123 P CA 0.343 63.435 63.100 -0.013 0.000 0.768 123 P CB 0.901 32.595 31.700 -0.011 0.000 0.842 124 G N 1.129 109.922 108.800 -0.011 0.000 2.234 124 G HA2 -0.196 3.764 3.960 0.001 0.000 0.235 124 G HA3 -0.196 3.764 3.960 0.001 0.000 0.235 124 G C -0.060 174.833 174.900 -0.012 0.000 0.997 124 G CA -0.117 44.977 45.100 -0.011 0.000 0.623 124 G HN 0.555 nan 8.290 nan 0.000 0.514 125 V N 2.076 121.982 119.914 -0.014 0.000 2.509 125 V HA 0.519 4.640 4.120 0.001 0.000 0.284 125 V C 1.191 177.270 176.094 -0.025 0.000 1.047 125 V CA -0.651 61.638 62.300 -0.017 0.000 0.952 125 V CB 1.789 33.600 31.823 -0.020 0.000 0.988 125 V HN 0.344 nan 8.190 nan 0.000 0.469 126 V N 4.414 124.308 119.914 -0.033 0.000 2.540 126 V HA 0.042 4.163 4.120 0.001 0.000 0.297 126 V C 0.616 176.656 176.094 -0.091 0.000 1.024 126 V CA -0.057 62.204 62.300 -0.065 0.000 1.105 126 V CB 0.420 32.160 31.823 -0.137 0.000 0.938 126 V HN 0.891 nan 8.190 nan 0.000 0.482 127 N N 5.750 124.403 118.700 -0.078 0.000 2.420 127 N HA 0.388 5.129 4.740 0.001 0.000 0.249 127 N C -0.229 175.217 175.510 -0.107 0.000 1.033 127 N CA -0.130 52.871 53.050 -0.083 0.000 0.944 127 N CB 0.859 39.311 38.487 -0.059 0.000 1.113 127 N HN 0.704 nan 8.380 nan 0.000 0.502 128 M N 2.979 122.502 119.600 -0.129 0.000 3.017 128 M HA 0.159 4.640 4.480 0.001 0.000 0.423 128 M C -0.259 175.941 176.300 -0.168 0.000 1.395 128 M CA -0.508 54.706 55.300 -0.143 0.000 0.816 128 M CB 0.563 33.063 32.600 -0.166 0.000 1.440 128 M HN 0.302 nan 8.290 nan 0.000 0.506 129 R N -0.434 119.972 120.500 -0.157 0.000 2.484 129 R HA 0.178 4.518 4.340 0.001 0.000 0.293 129 R C 0.480 176.613 176.300 -0.279 0.000 1.023 129 R CA -0.290 55.690 56.100 -0.200 0.000 1.037 129 R CB 0.374 30.590 30.300 -0.141 0.000 0.951 129 R HN 0.024 nan 8.270 nan 0.000 0.418 130 V N 2.017 121.634 119.914 -0.495 0.000 2.379 130 V HA 0.101 4.222 4.120 0.001 0.000 0.243 130 V C 1.030 176.869 176.094 -0.424 0.000 1.035 130 V CA 1.900 63.843 62.300 -0.595 0.000 1.035 130 V CB -0.397 30.745 31.823 -1.136 0.000 0.673 130 V HN 1.002 nan 8.190 nan 0.000 0.457 131 A N -1.222 121.349 122.820 -0.416 0.000 2.564 131 A HA 0.592 4.912 4.320 0.001 0.000 0.291 131 A C -0.640 176.952 177.584 0.013 0.000 1.102 131 A CA -0.716 51.262 52.037 -0.099 0.000 0.660 131 A CB 0.848 19.887 19.000 0.065 0.000 1.283 131 A HN 0.060 nan 8.150 nan 0.000 0.430 132 R N 0.879 121.406 120.500 0.046 0.000 2.893 132 R HA 0.431 4.771 4.340 0.001 0.000 0.243 132 R C 0.513 176.864 176.300 0.085 0.000 1.481 132 R CA 1.114 57.240 56.100 0.043 0.000 1.250 132 R CB -0.388 29.919 30.300 0.012 0.000 1.213 132 R HN 1.874 nan 8.270 nan 0.000 0.609 133 G N 1.059 109.951 108.800 0.152 0.000 2.733 133 G HA2 -0.254 3.706 3.960 0.001 0.000 0.686 133 G HA3 -0.254 3.706 3.960 0.001 0.000 0.686 133 G C 0.161 175.127 174.900 0.111 0.000 1.373 133 G CA -0.541 44.614 45.100 0.090 0.000 0.838 133 G HN 0.717 nan 8.290 nan 0.000 0.588 134 C N 0.890 120.005 119.300 -0.307 0.000 2.345 134 C HA 0.981 5.441 4.460 0.001 0.000 0.369 134 C C 1.590 176.465 174.990 -0.192 0.000 1.273 134 C CA 0.101 58.793 59.018 -0.544 0.000 2.310 134 C CB 0.792 27.803 27.740 -1.214 0.000 2.219 134 C HN 2.275 nan 8.230 nan 0.000 0.587 135 G N 0.880 109.600 108.800 -0.135 0.000 2.594 135 G HA2 0.269 4.229 3.960 0.001 0.000 0.243 135 G HA3 0.269 4.229 3.960 0.001 0.000 0.243 135 G C -0.054 174.824 174.900 -0.037 0.000 1.229 135 G CA -0.214 44.858 45.100 -0.048 0.000 0.843 135 G HN 1.014 nan 8.290 nan 0.000 0.578 136 N N 1.017 119.717 118.700 -0.001 0.000 2.399 136 N HA -0.000 4.740 4.740 0.001 0.000 0.259 136 N C 1.796 177.308 175.510 0.002 0.000 1.160 136 N CA -0.606 52.454 53.050 0.017 0.000 0.946 136 N CB 0.294 38.799 38.487 0.030 0.000 1.156 136 N HN 0.482 nan 8.380 nan 0.000 0.489 137 I N 1.164 121.733 120.570 -0.002 0.000 2.657 137 I HA -0.119 4.051 4.170 0.001 0.000 0.261 137 I C 1.530 177.639 176.117 -0.013 0.000 1.212 137 I CA 1.013 62.305 61.300 -0.013 0.000 1.453 137 I CB -0.256 37.734 38.000 -0.016 0.000 1.092 137 I HN 0.376 nan 8.210 nan 0.000 0.452 138 A N 1.614 124.429 122.820 -0.008 0.000 2.015 138 A HA -0.004 4.316 4.320 0.001 0.000 0.219 138 A C 2.167 179.745 177.584 -0.011 0.000 1.163 138 A CA 1.798 53.828 52.037 -0.012 0.000 0.646 138 A CB -0.545 18.448 19.000 -0.012 0.000 0.806 138 A HN 0.605 nan 8.150 nan 0.000 0.448 139 V N -5.296 114.614 119.914 -0.006 0.000 3.346 139 V HA 0.661 4.781 4.120 0.001 0.000 0.309 139 V C 0.518 176.609 176.094 -0.006 0.000 1.457 139 V CA 0.445 62.742 62.300 -0.005 0.000 1.069 139 V CB -0.387 31.435 31.823 -0.001 0.000 0.944 139 V HN 1.000 nan 8.190 nan 0.000 0.449 140 G N 0.415 109.210 108.800 -0.009 0.000 2.321 140 G HA2 0.461 4.421 3.960 0.001 0.000 0.296 140 G HA3 0.461 4.421 3.960 0.001 0.000 0.296 140 G C -3.604 171.288 174.900 -0.014 0.000 1.287 140 G CA -0.286 44.809 45.100 -0.009 0.000 0.846 140 G HN 0.083 nan 8.290 nan 0.000 0.508 141 P HA 0.421 nan 4.420 nan 0.000 0.277 141 P C 0.791 178.074 177.300 -0.028 0.000 1.240 141 P CA 0.583 63.672 63.100 -0.018 0.000 0.798 141 P CB 1.654 33.349 31.700 -0.009 0.000 0.979 142 A N 3.207 125.998 122.820 -0.048 0.000 1.930 142 A HA 0.033 4.354 4.320 0.001 0.000 0.217 142 A C 1.283 178.811 177.584 -0.093 0.000 1.175 142 A CA 1.771 53.744 52.037 -0.106 0.000 0.627 142 A CB -0.745 18.169 19.000 -0.144 0.000 0.815 142 A HN 0.765 nan 8.150 nan 0.000 0.443 143 M N -3.559 116.036 119.600 -0.009 0.000 3.472 143 M HA 0.440 4.921 4.480 0.001 0.000 0.293 143 M C -0.581 175.756 176.300 0.063 0.000 1.316 143 M CA -0.311 55.035 55.300 0.078 0.000 0.857 143 M CB 1.270 33.995 32.600 0.209 0.000 1.708 143 M HN 0.163 nan 8.290 nan 0.000 0.505 144 S N -0.010 115.736 115.700 0.077 0.000 2.632 144 S HA 0.442 4.912 4.470 0.001 0.000 0.271 144 S C 0.676 175.305 174.600 0.048 0.000 1.260 144 S CA -0.531 57.698 58.200 0.049 0.000 1.010 144 S CB 2.007 65.231 63.200 0.040 0.000 0.965 144 S HN 0.899 nan 8.310 nan 0.000 0.534 145 R N -0.092 120.428 120.500 0.033 0.000 2.091 145 R HA -0.090 4.250 4.340 0.001 0.000 0.238 145 R C 1.635 177.953 176.300 0.030 0.000 1.136 145 R CA 1.262 57.380 56.100 0.031 0.000 0.959 145 R CB -0.614 29.699 30.300 0.022 0.000 0.856 145 R HN 0.679 nan 8.270 nan 0.000 0.437 146 L N 1.254 122.491 121.223 0.024 0.000 1.989 146 L HA -0.229 4.112 4.340 0.001 0.000 0.211 146 L C 2.388 179.269 176.870 0.018 0.000 1.071 146 L CA 1.794 56.644 54.840 0.017 0.000 0.749 146 L CB -1.074 40.992 42.059 0.011 0.000 0.890 146 L HN 0.256 nan 8.230 nan 0.000 0.431 147 Q N -1.438 118.380 119.800 0.030 0.000 2.135 147 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 147 Q C 2.258 178.286 176.000 0.046 0.000 0.981 147 Q CA 1.666 57.488 55.803 0.032 0.000 0.856 147 Q CB -0.239 28.544 28.738 0.074 0.000 0.902 147 Q HN 0.586 nan 8.270 nan 0.000 0.425 148 A N 1.245 124.105 122.820 0.068 0.000 1.873 148 A HA -0.220 4.101 4.320 0.001 0.000 0.215 148 A C 1.827 179.435 177.584 0.040 0.000 1.186 148 A CA 1.458 53.538 52.037 0.072 0.000 0.616 148 A CB -0.405 18.637 19.000 0.070 0.000 0.823 148 A HN 0.327 nan 8.150 nan 0.000 0.442 149 E N -0.116 120.101 120.200 0.028 0.000 2.110 149 E HA -0.122 4.228 4.350 0.001 0.000 0.193 149 E C 2.290 178.892 176.600 0.003 0.000 0.988 149 E CA 0.951 57.360 56.400 0.015 0.000 0.804 149 E CB -0.303 29.404 29.700 0.012 0.000 0.745 149 E HN 0.616 nan 8.360 nan 0.000 0.458 150 A N 1.264 124.083 122.820 -0.002 0.000 1.877 150 A HA -0.171 4.150 4.320 0.001 0.000 0.216 150 A C 2.181 179.750 177.584 -0.024 0.000 1.186 150 A CA 1.072 53.099 52.037 -0.016 0.000 0.620 150 A CB -0.562 18.423 19.000 -0.025 0.000 0.822 150 A HN 0.216 nan 8.150 nan 0.000 0.443 151 L N -0.201 121.007 121.223 -0.025 0.000 2.046 151 L HA -0.106 4.235 4.340 0.001 0.000 0.208 151 L C 2.329 179.188 176.870 -0.018 0.000 1.077 151 L CA 1.545 56.365 54.840 -0.033 0.000 0.747 151 L CB -0.491 41.551 42.059 -0.027 0.000 0.896 151 L HN 0.419 nan 8.230 nan 0.000 0.432 152 L N -1.581 119.640 121.223 -0.003 0.000 2.013 152 L HA -0.280 4.060 4.340 0.001 0.000 0.212 152 L C 2.495 179.355 176.870 -0.016 0.000 1.073 152 L CA 1.077 55.913 54.840 -0.005 0.000 0.753 152 L CB -0.636 41.424 42.059 0.002 0.000 0.890 152 L HN 0.314 nan 8.230 nan 0.000 0.432 153 L N 0.038 121.252 121.223 -0.014 0.000 1.989 153 L HA -0.261 4.079 4.340 0.001 0.000 0.211 153 L C 2.538 179.400 176.870 -0.014 0.000 1.071 153 L CA 1.867 56.698 54.840 -0.016 0.000 0.749 153 L CB -0.859 41.192 42.059 -0.014 0.000 0.890 153 L HN 0.296 nan 8.230 nan 0.000 0.431 154 E N -1.135 119.055 120.200 -0.016 0.000 2.058 154 E HA -0.191 4.160 4.350 0.001 0.000 0.194 154 E C 2.129 178.733 176.600 0.007 0.000 0.997 154 E CA 1.626 58.019 56.400 -0.011 0.000 0.801 154 E CB 0.043 29.724 29.700 -0.032 0.000 0.746 154 E HN 0.287 nan 8.360 nan 0.000 0.450 155 V N 0.246 120.153 119.914 -0.013 0.000 2.427 155 V HA -0.206 3.914 4.120 0.001 0.000 0.248 155 V C 2.392 178.494 176.094 0.013 0.000 1.051 155 V CA 1.647 63.947 62.300 -0.001 0.000 1.048 155 V CB -0.400 31.405 31.823 -0.029 0.000 0.666 155 V HN 0.248 nan 8.190 nan 0.000 0.456 156 S N -0.276 115.410 115.700 -0.023 0.000 2.365 156 S HA -0.285 4.186 4.470 0.001 0.000 0.225 156 S C 2.464 177.031 174.600 -0.056 0.000 1.039 156 S CA 2.318 60.484 58.200 -0.058 0.000 1.033 156 S CB -0.362 62.807 63.200 -0.052 0.000 0.887 156 S HN 0.722 nan 8.310 nan 0.000 0.447 157 R N 0.109 120.599 120.500 -0.016 0.000 2.066 157 R HA -0.032 4.308 4.340 0.001 0.000 0.232 157 R C 1.983 178.284 176.300 0.002 0.000 1.131 157 R CA 1.948 58.041 56.100 -0.012 0.000 0.955 157 R CB -1.868 28.434 30.300 0.004 0.000 0.851 157 R HN 0.661 nan 8.270 nan 0.000 0.432 158 Y N 2.137 122.392 120.300 -0.075 0.000 2.151 158 Y HA -0.247 4.304 4.550 0.001 0.000 0.284 158 Y C 2.551 178.390 175.900 -0.101 0.000 1.166 158 Y CA 2.623 60.682 58.100 -0.068 0.000 1.163 158 Y CB -0.376 38.048 38.460 -0.059 0.000 0.974 158 Y HN 0.329 nan 8.280 nan 0.000 0.511 159 T N -0.990 113.521 114.554 -0.073 0.000 2.674 159 T HA -0.278 4.072 4.350 0.001 0.000 0.265 159 T C 2.046 176.570 174.700 -0.294 0.000 1.039 159 T CA 1.597 63.521 62.100 -0.293 0.000 1.150 159 T CB -1.181 67.447 68.868 -0.400 0.000 0.864 159 T HN 0.553 nan 8.240 nan 0.000 0.427 160 c N 1.896 120.377 118.600 -0.198 0.000 2.435 160 c HA -0.024 4.546 4.570 0.001 0.000 0.279 160 c C 3.027 177.072 174.090 -0.075 0.000 1.321 160 c CA 1.048 57.307 56.329 -0.116 0.000 1.752 160 c CB -1.489 40.962 42.510 -0.099 0.000 1.959 160 c HN 0.785 nan 8.230 nan 0.000 0.500 161 D N -0.141 120.188 120.400 -0.118 0.000 2.144 161 D HA -0.114 4.526 4.640 0.001 0.000 0.199 161 D C 1.862 178.088 176.300 -0.122 0.000 0.984 161 D CA 1.507 55.434 54.000 -0.121 0.000 0.834 161 D CB -0.560 40.148 40.800 -0.153 0.000 0.955 161 D HN 0.583 nan 8.370 nan 0.000 0.465 162 L N -0.068 121.057 121.223 -0.163 0.000 2.131 162 L HA -0.026 4.314 4.340 0.001 0.000 0.210 162 L C 3.325 180.206 176.870 0.019 0.000 1.092 162 L CA 1.046 55.832 54.840 -0.090 0.000 0.759 162 L CB -0.333 41.696 42.059 -0.051 0.000 0.903 162 L HN 0.368 nan 8.230 nan 0.000 0.435 163 A N -0.647 122.231 122.820 0.097 0.000 1.908 163 A HA -0.262 4.058 4.320 0.001 0.000 0.218 163 A C 2.250 179.840 177.584 0.010 0.000 1.181 163 A CA 1.483 53.571 52.037 0.085 0.000 0.627 163 A CB -0.490 18.579 19.000 0.114 0.000 0.818 163 A HN 0.444 nan 8.150 nan 0.000 0.445 164 Q N -1.380 118.416 119.800 -0.007 0.000 2.368 164 Q HA -0.184 4.157 4.340 0.001 0.000 0.210 164 Q C 1.934 177.922 176.000 -0.020 0.000 0.982 164 Q CA 1.505 57.298 55.803 -0.017 0.000 0.884 164 Q CB -0.182 28.541 28.738 -0.026 0.000 0.933 164 Q HN 0.710 nan 8.270 nan 0.000 0.460 165 R N -0.495 119.990 120.500 -0.025 0.000 2.507 165 R HA 0.298 4.638 4.340 0.001 0.000 0.298 165 R C 1.148 177.432 176.300 -0.027 0.000 0.999 165 R CA 0.862 56.948 56.100 -0.023 0.000 1.082 165 R CB -0.200 30.086 30.300 -0.022 0.000 1.246 165 R HN 0.407 nan 8.270 nan 0.000 0.553 166 G N -1.081 107.699 108.800 -0.034 0.000 2.213 166 G HA2 -0.203 3.758 3.960 0.001 0.000 0.226 166 G HA3 -0.203 3.758 3.960 0.001 0.000 0.226 166 G C 0.321 175.172 174.900 -0.083 0.000 0.992 166 G CA 0.029 45.101 45.100 -0.047 0.000 0.632 166 G HN 0.681 nan 8.290 nan 0.000 0.511 167 V N 2.206 122.053 119.914 -0.112 0.000 2.572 167 V HA 0.460 4.580 4.120 0.001 0.000 0.291 167 V C 1.662 177.576 176.094 -0.300 0.000 1.039 167 V CA 1.436 63.589 62.300 -0.246 0.000 1.055 167 V CB 1.247 32.867 31.823 -0.338 0.000 0.969 167 V HN 0.784 nan 8.190 nan 0.000 0.482 168 T N 1.728 116.089 114.554 -0.321 0.000 2.975 168 T HA 0.328 4.679 4.350 0.001 0.000 0.257 168 T C -0.159 174.371 174.700 -0.283 0.000 1.003 168 T CA -0.061 61.902 62.100 -0.228 0.000 0.932 168 T CB 0.282 69.083 68.868 -0.112 0.000 1.087 168 T HN 0.296 nan 8.240 nan 0.000 0.512 169 L N 1.183 122.135 121.223 -0.452 0.000 2.439 169 L HA 0.743 5.084 4.340 0.001 0.000 0.270 169 L C -1.960 174.619 176.870 -0.486 0.000 0.972 169 L CA -1.371 53.280 54.840 -0.315 0.000 0.836 169 L CB 1.448 43.429 42.059 -0.131 0.000 1.255 169 L HN 0.121 nan 8.230 nan 0.000 0.404 170 F N 2.442 122.408 119.950 0.027 0.000 2.523 170 F HA 0.870 5.397 4.527 0.001 0.000 0.329 170 F C 0.952 176.781 175.800 0.048 0.000 1.061 170 F CA -0.383 57.632 58.000 0.026 0.000 0.967 170 F CB 2.331 41.339 39.000 0.013 0.000 1.218 170 F HN 0.581 nan 8.300 nan 0.000 0.480 171 G N 0.373 109.327 108.800 0.258 0.000 2.591 171 G HA2 0.610 4.570 3.960 0.001 0.000 0.306 171 G HA3 0.610 4.570 3.960 0.001 0.000 0.306 171 G C -1.716 173.288 174.900 0.174 0.000 1.334 171 G CA -0.890 44.319 45.100 0.182 0.000 0.981 171 G HN 0.686 nan 8.290 nan 0.000 0.491 172 V N -0.240 119.756 119.914 0.136 0.000 2.715 172 V HA 1.050 5.171 4.120 0.001 0.000 0.310 172 V C 0.333 176.481 176.094 0.090 0.000 1.054 172 V CA -0.159 62.204 62.300 0.104 0.000 0.928 172 V CB 1.353 33.221 31.823 0.076 0.000 1.007 172 V HN 1.383 nan 8.190 nan 0.000 0.437 173 G N 2.825 111.673 108.800 0.079 0.000 2.682 173 G HA2 0.817 4.778 3.960 0.001 0.000 0.290 173 G HA3 0.817 4.778 3.960 0.001 0.000 0.290 173 G C -1.487 173.450 174.900 0.061 0.000 1.425 173 G CA -0.295 44.846 45.100 0.069 0.000 0.807 173 G HN 1.216 nan 8.290 nan 0.000 0.482 174 E N -1.555 118.680 120.200 0.059 0.000 2.458 174 E HA 0.804 5.154 4.350 0.001 0.000 0.278 174 E C -1.691 174.949 176.600 0.066 0.000 1.004 174 E CA -1.114 55.325 56.400 0.064 0.000 0.823 174 E CB 2.242 31.983 29.700 0.068 0.000 1.396 174 E HN 0.974 nan 8.360 nan 0.000 0.463 175 L N -0.246 121.023 121.223 0.077 0.000 2.639 175 L HA 0.776 5.117 4.340 0.001 0.000 0.264 175 L C -1.341 175.592 176.870 0.105 0.000 0.948 175 L CA 0.557 55.443 54.840 0.076 0.000 0.912 175 L CB 1.897 43.989 42.059 0.056 0.000 1.294 175 L HN 0.939 nan 8.230 nan 0.000 0.412 176 G N 5.557 114.433 108.800 0.127 0.000 2.020 176 G HA2 0.402 4.362 3.960 0.001 0.000 0.304 176 G HA3 0.402 4.362 3.960 0.001 0.000 0.304 176 G C -0.999 174.009 174.900 0.179 0.000 1.500 176 G CA -0.848 44.372 45.100 0.200 0.000 1.120 176 G HN 0.282 nan 8.290 nan 0.000 0.555 177 M N 1.705 121.402 119.600 0.162 0.000 2.260 177 M HA 0.340 4.821 4.480 0.001 0.000 0.348 177 M C 1.408 177.856 176.300 0.247 0.000 1.342 177 M CA 1.177 56.591 55.300 0.190 0.000 1.040 177 M CB 0.104 32.797 32.600 0.156 0.000 1.810 177 M HN 1.917 nan 8.290 nan 0.000 0.453 178 A N 3.238 126.161 122.820 0.173 0.000 3.384 178 A HA -0.240 4.081 4.320 0.001 0.000 0.260 178 A C 1.135 178.603 177.584 -0.193 0.000 1.168 178 A CA 1.162 53.231 52.037 0.055 0.000 1.253 178 A CB -2.384 16.728 19.000 0.188 0.000 1.122 178 A HN 0.924 nan 8.150 nan 0.000 0.934 179 N N 0.937 119.462 118.700 -0.291 0.000 2.520 179 N HA -0.088 4.653 4.740 0.001 0.000 0.185 179 N C 1.180 176.590 175.510 -0.166 0.000 1.068 179 N CA 2.211 54.986 53.050 -0.459 0.000 0.911 179 N CB -1.475 36.823 38.487 -0.315 0.000 0.961 179 N HN 1.121 nan 8.380 nan 0.000 0.446 180 T N -4.957 109.569 114.554 -0.047 0.000 3.085 180 T HA 0.021 4.371 4.350 0.001 0.000 0.263 180 T C 1.566 176.307 174.700 0.069 0.000 1.127 180 T CA 1.037 63.184 62.100 0.078 0.000 1.103 180 T CB -0.657 68.266 68.868 0.093 0.000 0.921 180 T HN 0.095 nan 8.240 nan 0.000 0.510 181 T N 2.944 117.482 114.554 -0.026 0.000 2.698 181 T HA 0.034 4.384 4.350 0.001 0.000 0.260 181 T C -0.514 174.176 174.700 -0.017 0.000 1.044 181 T CA 1.215 63.301 62.100 -0.022 0.000 1.149 181 T CB -1.114 67.723 68.868 -0.052 0.000 0.864 181 T HN 0.388 nan 8.240 nan 0.000 0.419 182 P HA -0.008 nan 4.420 nan 0.000 0.216 182 P C 1.407 178.693 177.300 -0.024 0.000 1.150 182 P CA 1.282 64.360 63.100 -0.038 0.000 0.837 182 P CB -0.258 31.424 31.700 -0.031 0.000 0.786 183 A N 0.671 123.477 122.820 -0.024 0.000 1.883 183 A HA -0.145 4.176 4.320 0.001 0.000 0.217 183 A C 2.478 180.059 177.584 -0.006 0.000 1.186 183 A CA 2.513 54.507 52.037 -0.071 0.000 0.624 183 A CB -1.600 17.338 19.000 -0.103 0.000 0.822 183 A HN 0.234 nan 8.150 nan 0.000 0.444 184 A N -0.354 122.571 122.820 0.175 0.000 1.930 184 A HA 0.194 4.514 4.320 0.001 0.000 0.217 184 A C 2.496 180.128 177.584 0.081 0.000 1.175 184 A CA 2.008 54.181 52.037 0.227 0.000 0.627 184 A CB -0.969 18.154 19.000 0.204 0.000 0.815 184 A HN 1.071 nan 8.150 nan 0.000 0.443 185 A N -0.262 122.571 122.820 0.021 0.000 1.902 185 A HA -0.142 4.178 4.320 0.001 0.000 0.217 185 A C 2.270 179.810 177.584 -0.074 0.000 1.181 185 A CA 1.835 53.855 52.037 -0.029 0.000 0.623 185 A CB -0.562 18.412 19.000 -0.043 0.000 0.818 185 A HN 0.530 nan 8.150 nan 0.000 0.443 186 M N -0.714 118.843 119.600 -0.072 0.000 2.086 186 M HA -0.132 4.348 4.480 0.001 0.000 0.261 186 M C 2.174 178.455 176.300 -0.033 0.000 1.067 186 M CA 1.443 56.671 55.300 -0.120 0.000 1.116 186 M CB -0.756 31.860 32.600 0.027 0.000 1.348 186 M HN 0.249 nan 8.290 nan 0.000 0.407 187 V N 0.040 119.973 119.914 0.031 0.000 2.332 187 V HA -0.275 3.846 4.120 0.001 0.000 0.248 187 V C 2.633 178.740 176.094 0.022 0.000 1.055 187 V CA 2.242 64.581 62.300 0.065 0.000 1.038 187 V CB -0.803 31.065 31.823 0.075 0.000 0.651 187 V HN 0.556 nan 8.190 nan 0.000 0.450 188 S N -0.433 115.266 115.700 -0.001 0.000 2.359 188 S HA -0.186 4.284 4.470 0.001 0.000 0.224 188 S C 1.994 176.553 174.600 -0.068 0.000 1.035 188 S CA 2.092 60.276 58.200 -0.027 0.000 1.018 188 S CB -0.261 62.927 63.200 -0.020 0.000 0.876 188 S HN 0.318 nan 8.310 nan 0.000 0.448 189 V N 0.996 120.829 119.914 -0.135 0.000 2.261 189 V HA -0.113 4.008 4.120 0.001 0.000 0.246 189 V C 2.243 178.230 176.094 -0.178 0.000 1.047 189 V CA 2.112 64.282 62.300 -0.217 0.000 1.015 189 V CB -0.981 30.615 31.823 -0.379 0.000 0.642 189 V HN 0.504 nan 8.190 nan 0.000 0.446 190 F N 0.279 120.195 119.950 -0.057 0.000 2.234 190 F HA -0.101 4.426 4.527 0.001 0.000 0.299 190 F C 2.517 178.260 175.800 -0.095 0.000 1.087 190 F CA 1.701 59.666 58.000 -0.058 0.000 1.340 190 F CB -1.025 37.941 39.000 -0.058 0.000 1.031 190 F HN 0.085 nan 8.300 nan 0.000 0.500 191 T N -1.664 112.891 114.554 0.002 0.000 3.051 191 T HA 0.218 4.569 4.350 0.001 0.000 0.255 191 T C 1.659 176.287 174.700 -0.121 0.000 1.085 191 T CA 0.881 62.821 62.100 -0.267 0.000 1.109 191 T CB -0.321 68.296 68.868 -0.418 0.000 0.921 191 T HN 0.406 nan 8.240 nan 0.000 0.488 192 G N 1.627 110.399 108.800 -0.047 0.000 2.160 192 G HA2 -0.236 3.725 3.960 0.001 0.000 0.251 192 G HA3 -0.236 3.725 3.960 0.001 0.000 0.251 192 G C 0.240 175.132 174.900 -0.015 0.000 1.008 192 G CA 0.304 45.396 45.100 -0.015 0.000 0.724 192 G HN 0.515 nan 8.290 nan 0.000 0.514 193 S N -0.449 115.230 115.700 -0.035 0.000 2.616 193 S HA 0.491 4.961 4.470 0.001 0.000 0.277 193 S C 0.141 174.738 174.600 -0.006 0.000 1.234 193 S CA -0.241 57.951 58.200 -0.013 0.000 1.028 193 S CB 1.501 64.693 63.200 -0.015 0.000 0.988 193 S HN 0.494 nan 8.310 nan 0.000 0.522 194 D N 0.995 121.397 120.400 0.003 0.000 2.372 194 D HA 0.421 5.061 4.640 0.001 0.000 0.243 194 D C 1.057 177.359 176.300 0.003 0.000 1.121 194 D CA 0.072 54.072 54.000 0.000 0.000 0.898 194 D CB 0.871 41.672 40.800 0.002 0.000 1.202 194 D HN 0.447 nan 8.370 nan 0.000 0.428 195 A N 3.414 126.234 122.820 -0.001 0.000 1.948 195 A HA -0.224 4.096 4.320 0.001 0.000 0.220 195 A C 2.220 179.805 177.584 0.003 0.000 1.177 195 A CA 2.665 54.704 52.037 0.003 0.000 0.636 195 A CB -1.337 17.660 19.000 -0.005 0.000 0.815 195 A HN 0.685 nan 8.150 nan 0.000 0.449 196 K N 0.151 120.550 120.400 -0.002 0.000 2.152 196 K HA -0.183 4.137 4.320 0.001 0.000 0.206 196 K C 1.682 178.281 176.600 -0.002 0.000 1.048 196 K CA 1.879 58.163 56.287 -0.005 0.000 0.933 196 K CB -0.873 31.623 32.500 -0.006 0.000 0.721 196 K HN 0.809 nan 8.250 nan 0.000 0.447 197 E N 0.123 120.327 120.200 0.007 0.000 2.208 197 E HA -0.061 4.290 4.350 0.001 0.000 0.193 197 E C 1.778 178.389 176.600 0.020 0.000 0.988 197 E CA 1.352 57.760 56.400 0.015 0.000 0.828 197 E CB 0.111 29.826 29.700 0.025 0.000 0.763 197 E HN 0.555 nan 8.360 nan 0.000 0.478 198 V N -2.462 117.469 119.914 0.029 0.000 3.528 198 V HA 0.205 4.325 4.120 0.001 0.000 0.294 198 V C 0.562 176.661 176.094 0.009 0.000 1.404 198 V CA -0.456 61.878 62.300 0.055 0.000 1.065 198 V CB 0.477 32.385 31.823 0.143 0.000 0.904 198 V HN -0.159 nan 8.190 nan 0.000 0.435 199 V N 2.492 122.396 119.914 -0.016 0.000 2.432 199 V HA 0.779 4.900 4.120 0.001 0.000 0.271 199 V C 1.071 177.107 176.094 -0.096 0.000 1.046 199 V CA 0.716 62.991 62.300 -0.041 0.000 0.945 199 V CB 0.612 32.423 31.823 -0.021 0.000 0.992 199 V HN 0.545 nan 8.190 nan 0.000 0.471 200 G N 3.385 112.091 108.800 -0.157 0.000 2.753 200 G HA2 0.533 4.493 3.960 0.001 0.000 0.285 200 G HA3 0.533 4.493 3.960 0.001 0.000 0.285 200 G C 0.590 175.425 174.900 -0.107 0.000 1.344 200 G CA -0.536 44.465 45.100 -0.164 0.000 1.050 200 G HN 0.841 nan 8.290 nan 0.000 0.532 201 I N -1.750 118.766 120.570 -0.091 0.000 3.564 201 I HA 0.345 4.515 4.170 0.001 0.000 0.294 201 I C 1.472 177.559 176.117 -0.049 0.000 1.289 201 I CA 0.541 61.806 61.300 -0.060 0.000 1.325 201 I CB -0.549 37.424 38.000 -0.044 0.000 1.039 201 I HN 0.870 nan 8.210 nan 0.000 0.474 202 G N 2.034 110.797 108.800 -0.061 0.000 2.634 202 G HA2 -0.391 3.569 3.960 0.001 0.000 0.309 202 G HA3 -0.391 3.569 3.960 0.001 0.000 0.309 202 G C 0.456 175.352 174.900 -0.007 0.000 1.265 202 G CA 0.540 45.624 45.100 -0.028 0.000 0.998 202 G HN 1.105 nan 8.290 nan 0.000 0.551 203 A N 0.578 123.404 122.820 0.011 0.000 3.015 203 A HA 0.543 4.863 4.320 0.001 0.000 0.293 203 A C 0.977 178.570 177.584 0.015 0.000 1.572 203 A CA 0.881 52.931 52.037 0.021 0.000 1.274 203 A CB -0.869 18.155 19.000 0.041 0.000 1.156 203 A HN 1.527 nan 8.150 nan 0.000 0.562 204 N N -0.627 118.075 118.700 0.004 0.000 2.758 204 N HA -0.155 4.585 4.740 0.001 0.000 0.248 204 N C -0.376 175.129 175.510 -0.008 0.000 1.076 204 N CA 0.749 53.798 53.050 -0.000 0.000 0.696 204 N CB -1.398 37.094 38.487 0.008 0.000 0.979 204 N HN 0.646 nan 8.380 nan 0.000 0.550 205 L N 1.256 122.468 121.223 -0.019 0.000 2.410 205 L HA 0.322 4.662 4.340 0.001 0.000 0.273 205 L C -1.669 175.184 176.870 -0.029 0.000 1.152 205 L CA -0.825 53.997 54.840 -0.030 0.000 0.855 205 L CB 0.285 42.318 42.059 -0.043 0.000 1.129 205 L HN -0.026 nan 8.230 nan 0.000 0.463 206 P HA 0.152 nan 4.420 nan 0.000 0.268 206 P C -2.201 175.082 177.300 -0.029 0.000 1.205 206 P CA -0.812 62.273 63.100 -0.025 0.000 0.771 206 P CB -0.195 31.491 31.700 -0.024 0.000 0.858 207 P HA -0.275 nan 4.420 nan 0.000 0.217 207 P C 1.891 179.175 177.300 -0.027 0.000 1.148 207 P CA 2.345 65.430 63.100 -0.025 0.000 0.834 207 P CB -0.257 31.431 31.700 -0.021 0.000 0.783 208 S N -0.458 115.226 115.700 -0.026 0.000 2.348 208 S HA -0.155 4.316 4.470 0.001 0.000 0.221 208 S C 2.349 176.929 174.600 -0.033 0.000 1.033 208 S CA 2.365 60.548 58.200 -0.027 0.000 1.010 208 S CB -1.424 61.761 63.200 -0.025 0.000 0.891 208 S HN 0.472 nan 8.310 nan 0.000 0.442 209 R N 1.243 121.719 120.500 -0.040 0.000 2.303 209 R HA 0.147 4.487 4.340 0.001 0.000 0.225 209 R C 2.126 178.395 176.300 -0.051 0.000 1.114 209 R CA 1.379 57.448 56.100 -0.050 0.000 1.007 209 R CB -1.525 28.739 30.300 -0.061 0.000 0.861 209 R HN 0.666 nan 8.270 nan 0.000 0.471 210 I N 1.730 122.275 120.570 -0.043 0.000 2.118 210 I HA -0.269 3.901 4.170 0.001 0.000 0.241 210 I C 1.554 177.648 176.117 -0.039 0.000 1.070 210 I CA 1.829 63.104 61.300 -0.042 0.000 1.327 210 I CB -1.094 36.883 38.000 -0.037 0.000 1.034 210 I HN 0.294 nan 8.210 nan 0.000 0.405 211 D N 0.691 121.070 120.400 -0.035 0.000 2.149 211 D HA -0.243 4.398 4.640 0.001 0.000 0.194 211 D C 1.925 178.205 176.300 -0.035 0.000 1.001 211 D CA 1.641 55.622 54.000 -0.031 0.000 0.849 211 D CB -0.522 40.261 40.800 -0.027 0.000 0.939 211 D HN 0.389 nan 8.370 nan 0.000 0.449 212 N N 0.729 119.404 118.700 -0.042 0.000 2.166 212 N HA -0.170 4.570 4.740 0.001 0.000 0.186 212 N C 1.544 177.024 175.510 -0.050 0.000 1.019 212 N CA 1.322 54.344 53.050 -0.047 0.000 0.856 212 N CB 0.022 38.475 38.487 -0.057 0.000 0.993 212 N HN 0.050 nan 8.380 nan 0.000 0.426 213 K N -0.218 120.151 120.400 -0.053 0.000 2.032 213 K HA -0.087 4.234 4.320 0.001 0.000 0.209 213 K C 1.708 178.286 176.600 -0.037 0.000 1.048 213 K CA 1.343 57.600 56.287 -0.051 0.000 0.927 213 K CB -0.147 32.321 32.500 -0.053 0.000 0.712 213 K HN 0.048 nan 8.250 nan 0.000 0.441 214 V N 1.544 121.438 119.914 -0.032 0.000 2.343 214 V HA -0.276 3.844 4.120 0.001 0.000 0.247 214 V C 2.474 178.553 176.094 -0.024 0.000 1.051 214 V CA 2.547 64.832 62.300 -0.024 0.000 1.036 214 V CB -1.120 30.689 31.823 -0.022 0.000 0.654 214 V HN 0.667 nan 8.190 nan 0.000 0.451 215 D N -0.602 119.782 120.400 -0.027 0.000 2.144 215 D HA -0.169 4.471 4.640 0.001 0.000 0.199 215 D C 2.129 178.413 176.300 -0.027 0.000 0.984 215 D CA 1.745 55.730 54.000 -0.025 0.000 0.834 215 D CB -0.476 40.308 40.800 -0.026 0.000 0.955 215 D HN 0.278 nan 8.370 nan 0.000 0.465 216 V N 0.498 120.393 119.914 -0.031 0.000 2.343 216 V HA -0.199 3.921 4.120 0.001 0.000 0.247 216 V C 2.968 179.046 176.094 -0.027 0.000 1.051 216 V CA 1.543 63.824 62.300 -0.032 0.000 1.036 216 V CB -0.144 31.655 31.823 -0.040 0.000 0.654 216 V HN 0.527 nan 8.190 nan 0.000 0.451 217 V N -0.138 119.761 119.914 -0.025 0.000 2.295 217 V HA -0.266 3.855 4.120 0.001 0.000 0.246 217 V C 2.592 178.671 176.094 -0.025 0.000 1.049 217 V CA 2.099 64.385 62.300 -0.022 0.000 1.024 217 V CB -0.799 31.016 31.823 -0.013 0.000 0.648 217 V HN 0.466 nan 8.190 nan 0.000 0.447 218 R N -0.364 120.123 120.500 -0.023 0.000 2.091 218 R HA -0.169 4.171 4.340 0.001 0.000 0.238 218 R C 2.557 178.842 176.300 -0.025 0.000 1.136 218 R CA 1.671 57.757 56.100 -0.023 0.000 0.959 218 R CB -0.371 29.917 30.300 -0.020 0.000 0.856 218 R HN 0.426 nan 8.270 nan 0.000 0.437 219 R N 0.270 120.756 120.500 -0.023 0.000 2.073 219 R HA -0.111 4.230 4.340 0.001 0.000 0.234 219 R C 2.362 178.648 176.300 -0.024 0.000 1.134 219 R CA 1.539 57.625 56.100 -0.022 0.000 0.952 219 R CB -0.389 29.898 30.300 -0.021 0.000 0.850 219 R HN 0.232 nan 8.270 nan 0.000 0.433 220 A N 0.862 123.666 122.820 -0.026 0.000 1.917 220 A HA -0.202 4.118 4.320 0.001 0.000 0.219 220 A C 2.120 179.682 177.584 -0.037 0.000 1.182 220 A CA 1.589 53.608 52.037 -0.030 0.000 0.633 220 A CB -0.587 18.395 19.000 -0.031 0.000 0.819 220 A HN 0.257 nan 8.150 nan 0.000 0.448 221 I N -0.541 120.005 120.570 -0.040 0.000 2.233 221 I HA -0.211 3.959 4.170 0.001 0.000 0.243 221 I C 2.985 179.078 176.117 -0.039 0.000 1.093 221 I CA 0.962 62.233 61.300 -0.048 0.000 1.380 221 I CB -0.425 37.543 38.000 -0.053 0.000 1.067 221 I HN 0.339 nan 8.210 nan 0.000 0.413 222 A N 1.173 123.975 122.820 -0.031 0.000 1.883 222 A HA -0.183 4.137 4.320 0.001 0.000 0.217 222 A C 2.338 179.907 177.584 -0.023 0.000 1.186 222 A CA 1.617 53.639 52.037 -0.025 0.000 0.624 222 A CB -0.873 18.114 19.000 -0.021 0.000 0.822 222 A HN 0.376 nan 8.150 nan 0.000 0.444 223 I N -0.162 120.394 120.570 -0.023 0.000 2.252 223 I HA -0.233 3.938 4.170 0.001 0.000 0.245 223 I C 1.993 178.098 176.117 -0.021 0.000 1.102 223 I CA 1.298 62.586 61.300 -0.020 0.000 1.385 223 I CB -0.339 37.651 38.000 -0.017 0.000 1.064 223 I HN 0.386 nan 8.210 nan 0.000 0.414 224 N N 0.053 118.736 118.700 -0.027 0.000 2.395 224 N HA -0.062 4.679 4.740 0.001 0.000 0.175 224 N C -0.016 175.475 175.510 -0.033 0.000 1.029 224 N CA 0.302 53.335 53.050 -0.029 0.000 0.897 224 N CB 0.187 38.653 38.487 -0.036 0.000 0.991 224 N HN 0.221 nan 8.380 nan 0.000 0.441 225 Q N 0.242 120.020 119.800 -0.037 0.000 2.439 225 Q HA -0.122 4.219 4.340 0.001 0.000 0.325 225 Q C -2.376 173.595 176.000 -0.047 0.000 1.372 225 Q CA 0.480 56.260 55.803 -0.039 0.000 0.909 225 Q CB -1.708 27.014 28.738 -0.027 0.000 1.167 225 Q HN 0.424 nan 8.270 nan 0.000 0.418 226 P HA 0.052 nan 4.420 nan 0.000 0.271 226 P C 0.085 177.336 177.300 -0.083 0.000 1.218 226 P CA -0.112 62.939 63.100 -0.081 0.000 0.780 226 P CB 0.603 32.226 31.700 -0.128 0.000 0.901 227 N N 3.350 122.013 118.700 -0.061 0.000 2.414 227 N HA 0.166 4.906 4.740 0.001 0.000 0.256 227 N C -1.741 173.741 175.510 -0.047 0.000 1.029 227 N CA -2.571 50.455 53.050 -0.041 0.000 0.948 227 N CB 0.452 38.933 38.487 -0.010 0.000 1.102 227 N HN 0.121 nan 8.380 nan 0.000 0.496 228 P HA -0.105 nan 4.420 nan 0.000 0.222 228 P C 0.943 178.320 177.300 0.128 0.000 1.147 228 P CA 1.243 64.327 63.100 -0.027 0.000 0.790 228 P CB 0.161 31.854 31.700 -0.012 0.000 0.780 229 R N -0.156 120.395 120.500 0.084 0.000 2.297 229 R HA 0.029 4.369 4.340 0.001 0.000 0.197 229 R C 0.774 177.137 176.300 0.104 0.000 0.943 229 R CA 0.889 57.048 56.100 0.098 0.000 1.038 229 R CB -1.137 29.198 30.300 0.059 0.000 0.957 229 R HN 0.121 nan 8.270 nan 0.000 0.484 230 D N -0.774 119.687 120.400 0.101 0.000 2.464 230 D HA 0.314 4.954 4.640 0.001 0.000 0.243 230 D C 1.261 177.649 176.300 0.147 0.000 1.104 230 D CA -0.063 53.993 54.000 0.094 0.000 0.883 230 D CB 0.958 41.788 40.800 0.050 0.000 1.050 230 D HN 0.091 nan 8.370 nan 0.000 0.524 231 G N 2.996 111.923 108.800 0.211 0.000 2.442 231 G HA2 -0.228 3.732 3.960 0.001 0.000 0.219 231 G HA3 -0.228 3.732 3.960 0.001 0.000 0.219 231 G C 1.577 176.593 174.900 0.194 0.000 1.141 231 G CA 0.496 45.784 45.100 0.313 0.000 0.763 231 G HN 0.594 nan 8.290 nan 0.000 0.554 232 I N 0.524 121.159 120.570 0.108 0.000 2.315 232 I HA -0.089 4.081 4.170 0.001 0.000 0.248 232 I C 2.360 178.511 176.117 0.057 0.000 1.117 232 I CA 1.287 62.631 61.300 0.074 0.000 1.404 232 I CB -0.157 37.873 38.000 0.050 0.000 1.071 232 I HN 0.126 nan 8.210 nan 0.000 0.419 233 D N 0.600 121.028 120.400 0.047 0.000 2.097 233 D HA -0.158 4.482 4.640 0.001 0.000 0.195 233 D C 2.177 178.471 176.300 -0.009 0.000 0.989 233 D CA 1.294 55.304 54.000 0.016 0.000 0.827 233 D CB 0.152 40.956 40.800 0.007 0.000 0.966 233 D HN 0.056 nan 8.370 nan 0.000 0.456 234 V N 0.384 120.284 119.914 -0.022 0.000 2.295 234 V HA -0.208 3.912 4.120 0.001 0.000 0.246 234 V C 2.667 178.735 176.094 -0.042 0.000 1.049 234 V CA 1.284 63.519 62.300 -0.109 0.000 1.024 234 V CB -0.592 31.030 31.823 -0.336 0.000 0.648 234 V HN 0.302 nan 8.190 nan 0.000 0.447 235 L N 0.939 122.187 121.223 0.042 0.000 2.013 235 L HA -0.225 4.116 4.340 0.001 0.000 0.212 235 L C 2.770 179.655 176.870 0.025 0.000 1.073 235 L CA 2.168 57.040 54.840 0.054 0.000 0.753 235 L CB -0.688 41.422 42.059 0.085 0.000 0.890 235 L HN 0.587 nan 8.230 nan 0.000 0.432 236 S N -0.981 114.734 115.700 0.025 0.000 2.402 236 S HA -0.167 4.303 4.470 0.001 0.000 0.229 236 S C 1.926 176.523 174.600 -0.005 0.000 1.021 236 S CA 0.820 59.032 58.200 0.021 0.000 0.974 236 S CB -0.126 63.093 63.200 0.032 0.000 0.800 236 S HN 0.360 nan 8.310 nan 0.000 0.484 237 K N 0.649 121.038 120.400 -0.019 0.000 2.029 237 K HA 0.112 4.432 4.320 0.001 0.000 0.205 237 K C 1.754 178.329 176.600 -0.041 0.000 1.042 237 K CA 1.442 57.711 56.287 -0.031 0.000 0.949 237 K CB -0.104 32.372 32.500 -0.041 0.000 0.740 237 K HN 0.434 nan 8.250 nan 0.000 0.442 238 V N -2.258 117.625 119.914 -0.052 0.000 3.214 238 V HA 0.378 4.499 4.120 0.001 0.000 0.330 238 V C 0.472 176.544 176.094 -0.036 0.000 1.403 238 V CA -0.213 62.056 62.300 -0.051 0.000 1.143 238 V CB 0.219 32.000 31.823 -0.070 0.000 1.098 238 V HN 0.236 nan 8.190 nan 0.000 0.463 239 G N 0.274 109.059 108.800 -0.024 0.000 2.882 239 G HA2 0.772 4.733 3.960 0.001 0.000 0.164 239 G HA3 0.772 4.733 3.960 0.001 0.000 0.164 239 G C 0.082 174.985 174.900 0.005 0.000 1.429 239 G CA -0.293 44.809 45.100 0.003 0.000 1.059 239 G HN 1.161 nan 8.290 nan 0.000 0.581 240 G N -2.626 106.176 108.800 0.003 0.000 2.576 240 G HA2 0.431 4.392 3.960 0.001 0.000 0.290 240 G HA3 0.431 4.392 3.960 0.001 0.000 0.290 240 G C 0.082 174.930 174.900 -0.086 0.000 1.442 240 G CA -0.612 44.417 45.100 -0.118 0.000 0.792 240 G HN 0.297 nan 8.290 nan 0.000 0.491 241 F N 0.405 120.315 119.950 -0.068 0.000 2.134 241 F HA -0.083 4.445 4.527 0.001 0.000 0.299 241 F C 2.755 178.540 175.800 -0.025 0.000 1.097 241 F CA 1.387 59.353 58.000 -0.057 0.000 1.264 241 F CB 0.085 39.030 39.000 -0.093 0.000 1.001 241 F HN 0.528 nan 8.300 nan 0.000 0.479 242 D N 0.777 121.273 120.400 0.160 0.000 2.097 242 D HA -0.174 4.467 4.640 0.001 0.000 0.195 242 D C 1.959 178.322 176.300 0.105 0.000 0.989 242 D CA 1.137 55.215 54.000 0.130 0.000 0.827 242 D CB -0.927 39.965 40.800 0.152 0.000 0.966 242 D HN 0.121 nan 8.370 nan 0.000 0.456 243 L N 0.578 121.868 121.223 0.111 0.000 2.046 243 L HA -0.080 4.261 4.340 0.001 0.000 0.208 243 L C 2.764 179.674 176.870 0.066 0.000 1.077 243 L CA 0.718 55.602 54.840 0.073 0.000 0.747 243 L CB -0.935 41.166 42.059 0.069 0.000 0.896 243 L HN 0.007 nan 8.230 nan 0.000 0.432 244 V N -0.235 119.731 119.914 0.087 0.000 2.295 244 V HA -0.231 3.889 4.120 0.001 0.000 0.246 244 V C 2.583 178.710 176.094 0.055 0.000 1.049 244 V CA 1.881 64.230 62.300 0.081 0.000 1.024 244 V CB -1.380 30.514 31.823 0.118 0.000 0.648 244 V HN 0.563 nan 8.190 nan 0.000 0.447 245 G N -0.730 108.105 108.800 0.058 0.000 2.440 245 G HA2 -0.289 3.672 3.960 0.001 0.000 0.218 245 G HA3 -0.289 3.672 3.960 0.001 0.000 0.218 245 G C 1.603 176.511 174.900 0.013 0.000 1.154 245 G CA 1.249 46.364 45.100 0.024 0.000 0.767 245 G HN 0.436 nan 8.290 nan 0.000 0.552 246 M N 0.378 119.993 119.600 0.025 0.000 2.086 246 M HA -0.081 4.400 4.480 0.001 0.000 0.261 246 M C 2.806 179.107 176.300 0.002 0.000 1.067 246 M CA 1.864 57.174 55.300 0.017 0.000 1.116 246 M CB -0.858 31.755 32.600 0.021 0.000 1.348 246 M HN 0.139 nan 8.290 nan 0.000 0.407 247 T N 0.417 114.975 114.554 0.006 0.000 2.759 247 T HA -0.123 4.227 4.350 0.001 0.000 0.269 247 T C 1.824 176.512 174.700 -0.019 0.000 1.042 247 T CA 1.606 63.703 62.100 -0.005 0.000 1.140 247 T CB -0.845 68.029 68.868 0.009 0.000 0.864 247 T HN 0.661 nan 8.240 nan 0.000 0.455 248 G N 0.935 109.725 108.800 -0.017 0.000 2.422 248 G HA2 -0.160 3.800 3.960 0.001 0.000 0.218 248 G HA3 -0.160 3.800 3.960 0.001 0.000 0.218 248 G C 1.693 176.552 174.900 -0.068 0.000 1.146 248 G CA 0.765 45.844 45.100 -0.034 0.000 0.769 248 G HN 0.443 nan 8.290 nan 0.000 0.547 249 V N 1.089 120.961 119.914 -0.069 0.000 2.343 249 V HA -0.219 3.901 4.120 0.001 0.000 0.247 249 V C 2.905 178.903 176.094 -0.161 0.000 1.051 249 V CA 2.145 64.366 62.300 -0.132 0.000 1.036 249 V CB -0.411 31.357 31.823 -0.091 0.000 0.654 249 V HN 0.389 nan 8.190 nan 0.000 0.451 250 M N -0.747 118.802 119.600 -0.084 0.000 2.117 250 M HA -0.160 4.321 4.480 0.001 0.000 0.262 250 M C 2.139 178.388 176.300 -0.086 0.000 1.065 250 M CA 1.911 57.175 55.300 -0.061 0.000 1.114 250 M CB -0.485 32.103 32.600 -0.019 0.000 1.361 250 M HN 0.255 nan 8.290 nan 0.000 0.408 251 L N -0.655 120.518 121.223 -0.084 0.000 2.093 251 L HA -0.079 4.261 4.340 0.001 0.000 0.208 251 L C 2.705 179.494 176.870 -0.135 0.000 1.085 251 L CA 1.197 55.983 54.840 -0.089 0.000 0.755 251 L CB -1.284 40.739 42.059 -0.061 0.000 0.904 251 L HN 0.410 nan 8.230 nan 0.000 0.435 252 G N -0.220 108.483 108.800 -0.161 0.000 2.404 252 G HA2 -0.217 3.744 3.960 0.001 0.000 0.215 252 G HA3 -0.217 3.744 3.960 0.001 0.000 0.215 252 G C 1.800 176.539 174.900 -0.268 0.000 1.174 252 G CA 0.789 45.767 45.100 -0.204 0.000 0.780 252 G HN 0.440 nan 8.290 nan 0.000 0.537 253 A N 1.248 123.870 122.820 -0.329 0.000 1.877 253 A HA 0.237 4.557 4.320 0.001 0.000 0.216 253 A C 2.835 180.234 177.584 -0.308 0.000 1.186 253 A CA 2.371 54.235 52.037 -0.288 0.000 0.620 253 A CB -0.884 18.007 19.000 -0.181 0.000 0.822 253 A HN 0.804 nan 8.150 nan 0.000 0.443 254 A N -0.105 122.491 122.820 -0.374 0.000 1.883 254 A HA -0.194 4.126 4.320 0.001 0.000 0.217 254 A C 2.185 179.396 177.584 -0.621 0.000 1.186 254 A CA 2.312 53.907 52.037 -0.737 0.000 0.624 254 A CB -0.494 18.295 19.000 -0.352 0.000 0.822 254 A HN 0.472 nan 8.150 nan 0.000 0.444 255 R N -0.262 120.047 120.500 -0.318 0.000 2.105 255 R HA -0.124 4.217 4.340 0.001 0.000 0.239 255 R C 1.858 178.045 176.300 -0.188 0.000 1.135 255 R CA 2.071 58.048 56.100 -0.205 0.000 0.967 255 R CB -1.604 28.613 30.300 -0.138 0.000 0.861 255 R HN 0.477 nan 8.270 nan 0.000 0.442 256 c N 0.045 118.528 118.600 -0.195 0.000 2.522 256 c HA 0.309 4.879 4.570 0.001 0.000 0.271 256 c C 1.210 175.230 174.090 -0.117 0.000 1.425 256 c CA 0.765 57.024 56.329 -0.118 0.000 1.751 256 c CB -1.582 40.884 42.510 -0.074 0.000 1.775 256 c HN 0.781 nan 8.230 nan 0.000 0.557 257 G N 1.052 109.683 108.800 -0.282 0.000 2.246 257 G HA2 -0.238 3.723 3.960 0.001 0.000 0.273 257 G HA3 -0.238 3.723 3.960 0.001 0.000 0.273 257 G C -0.234 174.675 174.900 0.015 0.000 1.055 257 G CA 0.433 45.399 45.100 -0.223 0.000 0.851 257 G HN 0.549 nan 8.290 nan 0.000 0.500 258 L N 0.188 121.388 121.223 -0.039 0.000 2.323 258 L HA 0.660 5.001 4.340 0.001 0.000 0.265 258 L C -1.945 175.087 176.870 0.271 0.000 1.012 258 L CA -2.729 52.214 54.840 0.172 0.000 0.820 258 L CB 2.500 44.704 42.059 0.243 0.000 1.334 258 L HN -0.078 nan 8.230 nan 0.000 0.427 259 P HA 0.233 nan 4.420 nan 0.000 0.282 259 P C -1.279 176.184 177.300 0.271 0.000 1.249 259 P CA -0.312 62.941 63.100 0.256 0.000 0.806 259 P CB 1.670 33.465 31.700 0.160 0.000 0.984 260 V N 3.653 123.709 119.914 0.235 0.000 2.531 260 V HA 0.332 4.452 4.120 0.001 0.000 0.301 260 V C 0.310 176.508 176.094 0.174 0.000 1.034 260 V CA -0.775 61.659 62.300 0.224 0.000 0.865 260 V CB 1.770 33.693 31.823 0.166 0.000 0.995 260 V HN 0.396 nan 8.190 nan 0.000 0.424 261 L N 5.159 126.485 121.223 0.172 0.000 2.265 261 L HA 0.462 4.803 4.340 0.001 0.000 0.288 261 L C 0.032 176.994 176.870 0.153 0.000 1.058 261 L CA -0.179 54.757 54.840 0.160 0.000 0.809 261 L CB 1.084 43.237 42.059 0.156 0.000 1.179 261 L HN 0.477 nan 8.230 nan 0.000 0.429 262 L N 2.310 123.623 121.223 0.150 0.000 2.476 262 L HA 0.151 4.491 4.340 0.001 0.000 0.255 262 L C 0.357 177.336 176.870 0.182 0.000 1.218 262 L CA 0.097 55.027 54.840 0.151 0.000 0.819 262 L CB 0.643 42.801 42.059 0.166 0.000 1.119 262 L HN 0.655 nan 8.230 nan 0.000 0.485 263 D N -0.591 119.901 120.400 0.153 0.000 3.305 263 D HA 0.321 4.962 4.640 0.001 0.000 0.221 263 D C 0.304 176.684 176.300 0.133 0.000 1.187 263 D CA 0.405 54.526 54.000 0.201 0.000 1.276 263 D CB 0.297 41.179 40.800 0.136 0.000 0.924 263 D HN 0.521 nan 8.370 nan 0.000 0.189 264 G N -1.102 107.673 108.800 -0.041 0.000 2.890 264 G HA2 0.203 4.163 3.960 0.001 0.000 0.189 264 G HA3 0.203 4.163 3.960 0.001 0.000 0.189 264 G C 0.524 174.770 174.900 -1.090 0.000 1.342 264 G CA -0.270 44.568 45.100 -0.438 0.000 1.026 264 G HN 0.370 nan 8.290 nan 0.000 0.579 265 F N -0.113 119.279 119.950 -0.929 0.000 2.087 265 F HA -0.166 4.361 4.527 0.001 0.000 0.299 265 F C 2.494 178.035 175.800 -0.431 0.000 1.100 265 F CA 1.311 58.864 58.000 -0.744 0.000 1.226 265 F CB 0.142 38.988 39.000 -0.256 0.000 0.983 265 F HN 0.011 nan 8.300 nan 0.000 0.479 266 L N 0.218 121.275 121.223 -0.278 0.000 2.046 266 L HA -0.217 4.123 4.340 0.001 0.000 0.208 266 L C 2.826 179.552 176.870 -0.241 0.000 1.077 266 L CA 2.124 56.823 54.840 -0.235 0.000 0.747 266 L CB -2.187 39.830 42.059 -0.070 0.000 0.896 266 L HN 0.390 nan 8.230 nan 0.000 0.432 267 S N -1.057 114.500 115.700 -0.238 0.000 2.383 267 S HA -0.200 4.271 4.470 0.001 0.000 0.227 267 S C 2.126 176.692 174.600 -0.057 0.000 1.026 267 S CA 0.757 58.886 58.200 -0.119 0.000 0.981 267 S CB -0.821 62.351 63.200 -0.047 0.000 0.818 267 S HN 0.510 nan 8.310 nan 0.000 0.472 268 Y N 2.859 123.058 120.300 -0.167 0.000 2.181 268 Y HA -0.156 4.395 4.550 0.001 0.000 0.288 268 Y C 3.340 179.107 175.900 -0.221 0.000 1.146 268 Y CA 0.735 58.718 58.100 -0.195 0.000 1.164 268 Y CB -0.642 37.688 38.460 -0.217 0.000 0.982 268 Y HN 0.531 nan 8.280 nan 0.000 0.515 269 S N 0.699 116.289 115.700 -0.182 0.000 2.368 269 S HA -0.242 4.229 4.470 0.001 0.000 0.225 269 S C 2.159 176.734 174.600 -0.042 0.000 1.030 269 S CA 0.869 58.983 58.200 -0.142 0.000 0.999 269 S CB -0.786 62.268 63.200 -0.244 0.000 0.844 269 S HN 0.402 nan 8.310 nan 0.000 0.459 270 A N 1.914 124.704 122.820 -0.049 0.000 1.969 270 A HA 0.381 4.701 4.320 0.001 0.000 0.218 270 A C 2.497 180.054 177.584 -0.045 0.000 1.169 270 A CA 1.568 53.593 52.037 -0.020 0.000 0.635 270 A CB -1.334 17.659 19.000 -0.011 0.000 0.810 270 A HN 0.867 nan 8.150 nan 0.000 0.445 271 A N -0.230 122.564 122.820 -0.044 0.000 1.930 271 A HA 0.035 4.355 4.320 0.001 0.000 0.217 271 A C 2.117 179.614 177.584 -0.145 0.000 1.175 271 A CA 1.303 53.305 52.037 -0.058 0.000 0.627 271 A CB -0.535 18.458 19.000 -0.012 0.000 0.815 271 A HN 0.457 nan 8.150 nan 0.000 0.443 272 L N -0.691 120.409 121.223 -0.206 0.000 2.046 272 L HA -0.214 4.127 4.340 0.001 0.000 0.208 272 L C 3.095 179.517 176.870 -0.746 0.000 1.077 272 L CA 1.161 55.739 54.840 -0.435 0.000 0.747 272 L CB -0.524 41.272 42.059 -0.439 0.000 0.896 272 L HN 0.433 nan 8.230 nan 0.000 0.432 273 A N -0.082 122.387 122.820 -0.585 0.000 1.873 273 A HA -0.153 4.168 4.320 0.001 0.000 0.215 273 A C 2.539 180.001 177.584 -0.204 0.000 1.186 273 A CA 1.673 53.476 52.037 -0.391 0.000 0.616 273 A CB -0.782 18.238 19.000 0.033 0.000 0.823 273 A HN 0.389 nan 8.150 nan 0.000 0.442 274 A N -0.993 121.745 122.820 -0.136 0.000 1.908 274 A HA -0.199 4.122 4.320 0.001 0.000 0.218 274 A C 2.274 179.803 177.584 -0.090 0.000 1.181 274 A CA 1.774 53.763 52.037 -0.080 0.000 0.627 274 A CB -1.279 17.690 19.000 -0.052 0.000 0.818 274 A HN 0.608 nan 8.150 nan 0.000 0.445 275 C N -1.413 117.806 119.300 -0.134 0.000 2.432 275 C HA -0.028 4.432 4.460 0.001 0.000 0.280 275 C C 2.796 177.715 174.990 -0.118 0.000 1.353 275 C CA 1.283 60.234 59.018 -0.112 0.000 1.766 275 C CB -0.921 26.747 27.740 -0.119 0.000 1.924 275 C HN 0.764 nan 8.230 nan 0.000 0.509 276 Q N 1.148 120.833 119.800 -0.192 0.000 2.083 276 Q HA -0.014 4.326 4.340 0.001 0.000 0.198 276 Q C 1.851 177.826 176.000 -0.041 0.000 0.969 276 Q CA 1.726 57.450 55.803 -0.131 0.000 0.838 276 Q CB -0.370 28.255 28.738 -0.189 0.000 0.900 276 Q HN 0.659 nan 8.270 nan 0.000 0.436 277 I N -0.208 120.339 120.570 -0.038 0.000 2.252 277 I HA -0.075 4.095 4.170 0.001 0.000 0.245 277 I C 0.398 176.511 176.117 -0.008 0.000 1.102 277 I CA 0.888 62.185 61.300 -0.005 0.000 1.385 277 I CB -0.008 37.991 38.000 -0.000 0.000 1.064 277 I HN 0.178 nan 8.210 nan 0.000 0.414 278 A N -0.117 122.692 122.820 -0.018 0.000 2.611 278 A HA 0.475 4.796 4.320 0.001 0.000 0.282 278 A C -2.206 175.375 177.584 -0.004 0.000 1.114 278 A CA -0.882 51.152 52.037 -0.006 0.000 0.800 278 A CB 0.464 19.463 19.000 -0.002 0.000 1.325 278 A HN -0.131 nan 8.150 nan 0.000 0.411 279 P HA -0.097 nan 4.420 nan 0.000 0.220 279 P C 1.623 178.933 177.300 0.017 0.000 1.148 279 P CA 1.711 64.808 63.100 -0.005 0.000 0.803 279 P CB 0.266 31.962 31.700 -0.008 0.000 0.782 280 A N -0.534 122.307 122.820 0.036 0.000 2.131 280 A HA -0.126 4.195 4.320 0.001 0.000 0.220 280 A C 2.183 179.857 177.584 0.151 0.000 1.158 280 A CA 1.276 53.359 52.037 0.078 0.000 0.665 280 A CB -1.574 17.475 19.000 0.080 0.000 0.795 280 A HN 0.075 nan 8.150 nan 0.000 0.460 281 V N -0.326 119.654 119.914 0.109 0.000 2.548 281 V HA -0.196 3.925 4.120 0.001 0.000 0.249 281 V C 2.577 178.775 176.094 0.173 0.000 1.055 281 V CA 1.980 64.375 62.300 0.159 0.000 1.065 281 V CB -0.739 31.119 31.823 0.058 0.000 0.681 281 V HN 0.618 nan 8.190 nan 0.000 0.462 282 R N 1.549 122.088 120.500 0.065 0.000 2.133 282 R HA -0.166 4.174 4.340 0.001 0.000 0.245 282 R C -0.312 175.974 176.300 -0.023 0.000 1.137 282 R CA 2.438 58.544 56.100 0.011 0.000 0.947 282 R CB -1.970 28.316 30.300 -0.024 0.000 0.865 282 R HN 0.423 nan 8.270 nan 0.000 0.437 283 P HA -0.091 nan 4.420 nan 0.000 0.228 283 P C 0.372 177.463 177.300 -0.347 0.000 1.151 283 P CA 1.191 64.138 63.100 -0.256 0.000 0.770 283 P CB -0.140 31.329 31.700 -0.385 0.000 0.786 284 Y N -1.036 119.269 120.300 0.009 0.000 2.500 284 Y HA 0.151 4.702 4.550 0.001 0.000 0.270 284 Y C 1.387 177.309 175.900 0.037 0.000 1.134 284 Y CA -0.183 57.932 58.100 0.025 0.000 1.293 284 Y CB -0.415 38.060 38.460 0.025 0.000 1.063 284 Y HN -0.158 nan 8.280 nan 0.000 0.534 285 L N 1.577 122.874 121.223 0.124 0.000 2.371 285 L HA 0.351 4.692 4.340 0.001 0.000 0.272 285 L C -0.504 176.408 176.870 0.071 0.000 1.124 285 L CA -0.193 54.703 54.840 0.094 0.000 0.816 285 L CB 0.949 43.040 42.059 0.052 0.000 1.129 285 L HN -0.025 nan 8.230 nan 0.000 0.448 286 I N 3.725 124.353 120.570 0.096 0.000 2.478 286 I HA 0.338 4.508 4.170 0.001 0.000 0.287 286 I C -2.309 173.874 176.117 0.109 0.000 1.042 286 I CA -2.067 59.303 61.300 0.117 0.000 1.067 286 I CB 2.350 40.455 38.000 0.174 0.000 1.233 286 I HN 0.353 nan 8.210 nan 0.000 0.431 287 P HA 0.175 nan 4.420 nan 0.000 0.274 287 P C -0.001 177.374 177.300 0.126 0.000 1.237 287 P CA -0.182 62.913 63.100 -0.007 0.000 0.793 287 P CB 1.386 32.961 31.700 -0.209 0.000 0.977 288 S N 0.234 116.046 115.700 0.187 0.000 3.226 288 S HA 0.144 4.615 4.470 0.001 0.000 0.195 288 S C 0.708 175.512 174.600 0.341 0.000 0.793 288 S CA -0.025 58.364 58.200 0.316 0.000 0.816 288 S CB -0.614 62.785 63.200 0.333 0.000 0.847 288 S HN 0.744 nan 8.310 nan 0.000 0.630 289 H N -0.310 118.862 119.070 0.171 0.000 2.864 289 H HA 0.615 5.172 4.556 0.001 0.000 0.354 289 H C -1.890 173.541 175.328 0.170 0.000 1.208 289 H CA -1.347 54.806 56.048 0.175 0.000 1.191 289 H CB 0.739 30.604 29.762 0.171 0.000 1.889 289 H HN 0.339 nan 8.280 nan 0.000 0.574 290 F N 2.102 121.962 119.950 -0.150 0.000 2.334 290 F HA 0.236 4.763 4.527 0.001 0.000 0.365 290 F C 0.741 176.464 175.800 -0.128 0.000 1.124 290 F CA -0.419 57.439 58.000 -0.236 0.000 1.166 290 F CB 0.320 39.017 39.000 -0.505 0.000 1.355 290 F HN 0.595 nan 8.300 nan 0.000 0.532 291 S N 3.705 119.465 115.700 0.100 0.000 2.558 291 S HA 0.230 4.701 4.470 0.001 0.000 0.291 291 S C 1.337 176.095 174.600 0.264 0.000 1.306 291 S CA 0.171 58.465 58.200 0.157 0.000 1.056 291 S CB 0.727 63.960 63.200 0.055 0.000 0.836 291 S HN 0.806 nan 8.310 nan 0.000 0.504 292 A N 3.329 126.250 122.820 0.169 0.000 2.235 292 A HA 0.165 4.486 4.320 0.001 0.000 0.208 292 A C 0.771 178.369 177.584 0.022 0.000 1.172 292 A CA 0.342 52.435 52.037 0.092 0.000 0.786 292 A CB -0.436 18.602 19.000 0.064 0.000 0.804 292 A HN 0.886 nan 8.150 nan 0.000 0.479 293 E N 0.474 120.657 120.200 -0.028 0.000 2.414 293 E HA 0.093 4.444 4.350 0.001 0.000 0.263 293 E C 1.179 177.651 176.600 -0.214 0.000 1.000 293 E CA 0.182 56.445 56.400 -0.229 0.000 0.914 293 E CB 0.631 30.009 29.700 -0.538 0.000 0.948 293 E HN 0.335 nan 8.360 nan 0.000 0.444 294 K N 2.970 123.236 120.400 -0.223 0.000 2.059 294 K HA -0.192 4.129 4.320 0.001 0.000 0.212 294 K C 1.431 177.972 176.600 -0.097 0.000 1.050 294 K CA 1.862 58.071 56.287 -0.130 0.000 0.927 294 K CB -0.423 32.005 32.500 -0.119 0.000 0.714 294 K HN 0.644 nan 8.250 nan 0.000 0.447 295 G N -0.691 107.966 108.800 -0.238 0.000 2.956 295 G HA2 0.043 4.004 3.960 0.001 0.000 0.207 295 G HA3 0.043 4.004 3.960 0.001 0.000 0.207 295 G C 1.250 176.314 174.900 0.273 0.000 1.162 295 G CA 0.483 45.594 45.100 0.018 0.000 0.796 295 G HN 0.429 nan 8.290 nan 0.000 0.527 296 A N 1.132 124.082 122.820 0.216 0.000 1.883 296 A HA 0.017 4.338 4.320 0.001 0.000 0.217 296 A C 2.731 180.408 177.584 0.155 0.000 1.186 296 A CA 2.562 54.843 52.037 0.407 0.000 0.624 296 A CB -0.787 18.471 19.000 0.429 0.000 0.822 296 A HN 0.523 nan 8.150 nan 0.000 0.444 297 R N -0.081 120.569 120.500 0.249 0.000 2.103 297 R HA -0.101 4.240 4.340 0.001 0.000 0.242 297 R C 2.084 178.451 176.300 0.111 0.000 1.142 297 R CA 1.941 58.176 56.100 0.225 0.000 0.960 297 R CB -1.508 28.976 30.300 0.305 0.000 0.858 297 R HN 0.665 nan 8.270 nan 0.000 0.439 298 I N 0.453 121.111 120.570 0.146 0.000 2.179 298 I HA -0.199 3.971 4.170 0.001 0.000 0.242 298 I C 3.134 179.353 176.117 0.169 0.000 1.088 298 I CA 1.345 62.744 61.300 0.165 0.000 1.357 298 I CB -0.401 37.673 38.000 0.124 0.000 1.051 298 I HN 0.479 nan 8.210 nan 0.000 0.409 299 A N 0.851 123.746 122.820 0.125 0.000 1.908 299 A HA -0.184 4.136 4.320 0.001 0.000 0.218 299 A C 2.299 179.836 177.584 -0.079 0.000 1.181 299 A CA 1.549 53.621 52.037 0.059 0.000 0.627 299 A CB -0.937 18.157 19.000 0.157 0.000 0.818 299 A HN 0.396 nan 8.150 nan 0.000 0.445 300 L N -0.941 120.123 121.223 -0.264 0.000 2.093 300 L HA -0.178 4.163 4.340 0.001 0.000 0.208 300 L C 3.071 179.821 176.870 -0.200 0.000 1.085 300 L CA 0.924 55.513 54.840 -0.420 0.000 0.755 300 L CB -0.493 41.163 42.059 -0.672 0.000 0.904 300 L HN 0.451 nan 8.230 nan 0.000 0.435 301 A N -0.872 121.909 122.820 -0.066 0.000 1.902 301 A HA -0.216 4.104 4.320 0.001 0.000 0.217 301 A C 2.097 179.601 177.584 -0.132 0.000 1.181 301 A CA 1.319 53.320 52.037 -0.060 0.000 0.623 301 A CB -0.776 18.227 19.000 0.006 0.000 0.818 301 A HN 0.455 nan 8.150 nan 0.000 0.443 302 H N -0.729 118.297 119.070 -0.074 0.000 2.462 302 H HA 0.050 4.607 4.556 0.001 0.000 0.292 302 H C 1.569 176.842 175.328 -0.092 0.000 1.049 302 H CA 1.323 57.335 56.048 -0.061 0.000 1.334 302 H CB 0.029 29.774 29.762 -0.029 0.000 1.404 302 H HN 0.406 nan 8.280 nan 0.000 0.544 303 L N -0.118 121.081 121.223 -0.040 0.000 2.558 303 L HA 0.030 4.370 4.340 0.001 0.000 0.225 303 L C 0.872 177.674 176.870 -0.114 0.000 1.128 303 L CA -0.035 54.748 54.840 -0.095 0.000 0.868 303 L CB 0.272 42.245 42.059 -0.144 0.000 1.006 303 L HN -0.019 nan 8.230 nan 0.000 0.454 304 S N 0.595 116.221 115.700 -0.125 0.000 3.749 304 S HA -0.162 4.308 4.470 0.001 0.000 0.348 304 S C 0.084 174.605 174.600 -0.131 0.000 1.045 304 S CA 0.719 58.847 58.200 -0.120 0.000 1.051 304 S CB -0.869 62.273 63.200 -0.098 0.000 0.898 304 S HN 0.353 nan 8.310 nan 0.000 0.472 305 M N 0.845 120.338 119.600 -0.178 0.000 2.535 305 M HA 0.567 5.047 4.480 0.001 0.000 0.314 305 M C -0.055 176.105 176.300 -0.233 0.000 1.153 305 M CA -0.134 55.041 55.300 -0.208 0.000 0.924 305 M CB 2.124 34.569 32.600 -0.259 0.000 1.710 305 M HN 0.270 nan 8.290 nan 0.000 0.451 306 E N 3.038 123.111 120.200 -0.213 0.000 2.186 306 E HA 0.592 4.943 4.350 0.001 0.000 0.255 306 E C -2.980 173.471 176.600 -0.249 0.000 0.881 306 E CA -1.967 54.339 56.400 -0.157 0.000 0.752 306 E CB 0.586 30.249 29.700 -0.063 0.000 1.176 306 E HN 0.339 nan 8.360 nan 0.000 0.421 307 P HA 0.188 nan 4.420 nan 0.000 0.272 307 P C -0.041 177.226 177.300 -0.054 0.000 1.230 307 P CA -0.184 62.791 63.100 -0.210 0.000 0.788 307 P CB 0.538 32.173 31.700 -0.107 0.000 0.949 308 Y N -0.207 120.209 120.300 0.194 0.000 2.314 308 Y HA 0.113 4.663 4.550 0.001 0.000 0.294 308 Y C 1.140 177.210 175.900 0.284 0.000 1.119 308 Y CA 0.790 59.010 58.100 0.201 0.000 1.179 308 Y CB -0.356 38.187 38.460 0.139 0.000 1.025 308 Y HN 0.087 nan 8.280 nan 0.000 0.541 309 L N 0.527 122.038 121.223 0.481 0.000 2.307 309 L HA 0.343 4.683 4.340 0.001 0.000 0.284 309 L C -1.024 176.167 176.870 0.535 0.000 1.023 309 L CA -0.622 54.489 54.840 0.452 0.000 0.810 309 L CB 1.007 43.271 42.059 0.342 0.000 1.231 309 L HN 0.040 nan 8.230 nan 0.000 0.423 310 H N 4.933 124.122 119.070 0.199 0.000 2.632 310 H HA 0.351 4.908 4.556 0.001 0.000 0.258 310 H C 0.120 175.528 175.328 0.133 0.000 1.278 310 H CA -0.493 55.653 56.048 0.164 0.000 1.352 310 H CB 0.910 30.718 29.762 0.077 0.000 1.418 310 H HN 0.456 nan 8.280 nan 0.000 0.513 311 M N 0.676 120.419 119.600 0.238 0.000 2.306 311 M HA 0.309 4.790 4.480 0.001 0.000 0.292 311 M C 1.063 177.441 176.300 0.131 0.000 1.018 311 M CA 0.096 55.493 55.300 0.161 0.000 1.007 311 M CB -0.139 32.535 32.600 0.124 0.000 1.510 311 M HN 0.622 nan 8.290 nan 0.000 0.537 312 A N 1.295 124.202 122.820 0.145 0.000 2.832 312 A HA -0.221 4.100 4.320 0.001 0.000 0.280 312 A C 0.323 177.982 177.584 0.125 0.000 1.464 312 A CA 0.777 52.880 52.037 0.110 0.000 0.804 312 A CB -2.233 16.804 19.000 0.063 0.000 1.020 312 A HN 0.553 nan 8.150 nan 0.000 0.563 313 M N -0.958 118.756 119.600 0.191 0.000 2.255 313 M HA 0.497 4.977 4.480 0.001 0.000 0.336 313 M C 1.300 177.716 176.300 0.194 0.000 1.135 313 M CA 0.678 56.064 55.300 0.143 0.000 1.145 313 M CB 0.769 33.373 32.600 0.006 0.000 1.473 313 M HN 0.538 nan 8.290 nan 0.000 0.462 314 R N 1.382 121.954 120.500 0.120 0.000 2.481 314 R HA 0.156 4.497 4.340 0.001 0.000 0.396 314 R C -0.250 176.094 176.300 0.074 0.000 0.950 314 R CA -0.249 55.917 56.100 0.109 0.000 1.095 314 R CB -0.505 29.837 30.300 0.070 0.000 1.472 314 R HN 0.627 nan 8.270 nan 0.000 0.628 315 L N 0.492 121.753 121.223 0.064 0.000 2.168 315 L HA 0.460 4.800 4.340 0.001 0.000 0.203 315 L C 0.984 177.886 176.870 0.053 0.000 1.078 315 L CA 2.300 57.167 54.840 0.046 0.000 0.780 315 L CB -0.007 42.068 42.059 0.027 0.000 0.939 315 L HN 0.587 nan 8.230 nan 0.000 0.451 316 G N -0.579 108.259 108.800 0.063 0.000 2.508 316 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 316 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 316 G C 0.241 175.172 174.900 0.051 0.000 1.287 316 G CA 0.036 45.174 45.100 0.063 0.000 0.916 316 G HN 0.515 nan 8.290 nan 0.000 0.574 317 E N -1.669 118.563 120.200 0.053 0.000 3.799 317 E HA -0.226 4.125 4.350 0.001 0.000 0.320 317 E C 1.587 178.222 176.600 0.058 0.000 0.760 317 E CA 1.909 58.340 56.400 0.052 0.000 1.153 317 E CB -1.643 28.083 29.700 0.043 0.000 1.589 317 E HN 2.802 nan 8.360 nan 0.000 0.448 318 G N -0.089 108.749 108.800 0.063 0.000 2.141 318 G HA2 -0.356 3.605 3.960 0.001 0.000 0.231 318 G HA3 -0.356 3.605 3.960 0.001 0.000 0.231 318 G C 0.852 175.786 174.900 0.056 0.000 0.984 318 G CA 1.061 46.205 45.100 0.074 0.000 0.660 318 G HN 0.760 nan 8.290 nan 0.000 0.525 319 S N -0.510 115.206 115.700 0.027 0.000 2.382 319 S HA 0.079 4.550 4.470 0.001 0.000 0.228 319 S C 2.472 177.039 174.600 -0.054 0.000 1.027 319 S CA 1.772 59.966 58.200 -0.010 0.000 0.991 319 S CB -0.616 62.569 63.200 -0.025 0.000 0.823 319 S HN 1.500 nan 8.310 nan 0.000 0.469 320 G N 1.490 110.219 108.800 -0.120 0.000 2.408 320 G HA2 0.145 4.106 3.960 0.001 0.000 0.217 320 G HA3 0.145 4.106 3.960 0.001 0.000 0.217 320 G C 1.645 176.584 174.900 0.064 0.000 1.150 320 G CA 0.689 45.658 45.100 -0.218 0.000 0.776 320 G HN 0.732 nan 8.290 nan 0.000 0.542 321 A N 1.381 124.272 122.820 0.118 0.000 1.883 321 A HA 0.199 4.519 4.320 0.001 0.000 0.217 321 A C 2.831 180.473 177.584 0.096 0.000 1.186 321 A CA 2.412 54.530 52.037 0.134 0.000 0.624 321 A CB -0.899 18.179 19.000 0.130 0.000 0.822 321 A HN 0.791 nan 8.150 nan 0.000 0.444 322 A N -0.760 122.101 122.820 0.067 0.000 1.902 322 A HA -0.059 4.262 4.320 0.001 0.000 0.217 322 A C 2.123 179.734 177.584 0.044 0.000 1.181 322 A CA 1.726 53.794 52.037 0.052 0.000 0.623 322 A CB -0.612 18.412 19.000 0.041 0.000 0.818 322 A HN 0.655 nan 8.150 nan 0.000 0.443 323 L N -0.654 120.591 121.223 0.035 0.000 2.191 323 L HA -0.017 4.324 4.340 0.001 0.000 0.212 323 L C 2.444 179.350 176.870 0.060 0.000 1.103 323 L CA 1.844 56.704 54.840 0.034 0.000 0.769 323 L CB -0.336 41.729 42.059 0.009 0.000 0.908 323 L HN 0.330 nan 8.230 nan 0.000 0.438 324 A N -1.645 121.229 122.820 0.089 0.000 2.178 324 A HA 0.010 4.330 4.320 0.001 0.000 0.211 324 A C 2.135 179.757 177.584 0.064 0.000 1.157 324 A CA 0.599 52.699 52.037 0.106 0.000 0.780 324 A CB -0.427 18.685 19.000 0.187 0.000 0.828 324 A HN 0.443 nan 8.150 nan 0.000 0.476 325 M N 0.012 119.645 119.600 0.055 0.000 2.108 325 M HA -0.121 4.359 4.480 0.001 0.000 0.261 325 M C -0.741 175.568 176.300 0.014 0.000 1.066 325 M CA 1.839 57.159 55.300 0.034 0.000 1.107 325 M CB -1.212 31.405 32.600 0.029 0.000 1.356 325 M HN 0.151 nan 8.290 nan 0.000 0.406 326 P HA -0.104 nan 4.420 nan 0.000 0.220 326 P C 1.323 178.617 177.300 -0.011 0.000 1.148 326 P CA 1.257 64.360 63.100 0.004 0.000 0.803 326 P CB -0.236 31.470 31.700 0.010 0.000 0.782 327 I N -1.356 119.198 120.570 -0.026 0.000 2.252 327 I HA -0.189 3.981 4.170 0.001 0.000 0.245 327 I C 2.155 178.218 176.117 -0.089 0.000 1.102 327 I CA 1.254 62.504 61.300 -0.083 0.000 1.385 327 I CB -0.730 37.178 38.000 -0.154 0.000 1.064 327 I HN -0.168 nan 8.210 nan 0.000 0.414 328 V N 1.002 120.883 119.914 -0.055 0.000 2.295 328 V HA -0.270 3.850 4.120 0.001 0.000 0.246 328 V C 2.320 178.406 176.094 -0.014 0.000 1.049 328 V CA 1.934 64.214 62.300 -0.034 0.000 1.024 328 V CB -0.743 31.079 31.823 -0.001 0.000 0.648 328 V HN 0.460 nan 8.190 nan 0.000 0.447 329 E N 0.460 120.657 120.200 -0.004 0.000 2.153 329 E HA -0.168 4.183 4.350 0.001 0.000 0.194 329 E C 2.297 178.911 176.600 0.023 0.000 0.988 329 E CA 1.172 57.579 56.400 0.012 0.000 0.811 329 E CB -0.319 29.386 29.700 0.008 0.000 0.746 329 E HN 0.622 nan 8.360 nan 0.000 0.466 330 A N 1.707 124.530 122.820 0.005 0.000 1.902 330 A HA -0.079 4.241 4.320 0.001 0.000 0.217 330 A C 2.430 180.032 177.584 0.028 0.000 1.181 330 A CA 1.539 53.583 52.037 0.012 0.000 0.623 330 A CB -0.540 18.453 19.000 -0.011 0.000 0.818 330 A HN 0.287 nan 8.150 nan 0.000 0.443 331 A N -0.975 121.851 122.820 0.010 0.000 1.972 331 A HA -0.149 4.171 4.320 0.001 0.000 0.219 331 A C 2.253 179.891 177.584 0.091 0.000 1.169 331 A CA 1.680 53.735 52.037 0.030 0.000 0.635 331 A CB -1.158 17.835 19.000 -0.012 0.000 0.810 331 A HN 0.622 nan 8.150 nan 0.000 0.446 332 C N -1.125 118.234 119.300 0.098 0.000 2.466 332 C HA 0.164 4.624 4.460 0.001 0.000 0.278 332 C C 3.273 178.445 174.990 0.304 0.000 1.288 332 C CA 0.510 59.648 59.018 0.200 0.000 1.722 332 C CB -1.287 26.551 27.740 0.163 0.000 2.017 332 C HN 0.708 nan 8.230 nan 0.000 0.488 333 A N 0.679 123.609 122.820 0.183 0.000 1.902 333 A HA -0.210 4.110 4.320 0.001 0.000 0.217 333 A C 2.222 179.898 177.584 0.153 0.000 1.181 333 A CA 1.937 54.070 52.037 0.160 0.000 0.623 333 A CB -0.746 18.307 19.000 0.088 0.000 0.818 333 A HN 0.643 nan 8.150 nan 0.000 0.443 334 M N -1.628 118.047 119.600 0.125 0.000 2.065 334 M HA -0.178 4.302 4.480 0.001 0.000 0.259 334 M C 2.110 178.476 176.300 0.110 0.000 1.069 334 M CA 2.504 57.860 55.300 0.094 0.000 1.110 334 M CB -0.386 32.261 32.600 0.079 0.000 1.328 334 M HN 0.397 nan 8.290 nan 0.000 0.405 335 F N 0.585 120.535 119.950 -0.000 0.000 2.126 335 F HA -0.291 4.237 4.527 0.000 0.000 0.299 335 F C 2.307 178.057 175.800 -0.083 0.000 1.096 335 F CA 2.108 60.071 58.000 -0.061 0.000 1.255 335 F CB -0.360 38.513 39.000 -0.211 0.000 0.997 335 F HN 0.334 nan 8.300 nan 0.000 0.479 336 H N -1.169 118.047 119.070 0.245 0.000 2.486 336 H HA 0.142 4.698 4.556 0.001 0.000 0.287 336 H C 1.291 176.656 175.328 0.062 0.000 1.010 336 H CA 1.352 57.481 56.048 0.135 0.000 1.324 336 H CB -0.292 29.567 29.762 0.162 0.000 1.446 336 H HN 0.437 nan 8.280 nan 0.000 0.537 337 N N -0.066 118.733 118.700 0.165 0.000 2.282 337 N HA 0.093 4.833 4.740 0.001 0.000 0.185 337 N C 0.259 175.793 175.510 0.039 0.000 1.099 337 N CA -0.180 52.925 53.050 0.093 0.000 0.878 337 N CB 0.756 39.293 38.487 0.083 0.000 0.993 337 N HN 0.041 nan 8.380 nan 0.000 0.481 338 M N 1.199 120.807 119.600 0.012 0.000 2.240 338 M HA 0.156 4.637 4.480 0.001 0.000 0.333 338 M C 1.075 177.347 176.300 -0.046 0.000 1.110 338 M CA -0.290 54.996 55.300 -0.024 0.000 1.173 338 M CB 0.734 33.304 32.600 -0.050 0.000 1.458 338 M HN 0.087 nan 8.290 nan 0.000 0.458 339 G N 1.639 110.413 108.800 -0.044 0.000 2.653 339 G HA2 0.294 4.255 3.960 0.001 0.000 0.265 339 G HA3 0.294 4.255 3.960 0.001 0.000 0.265 339 G C -0.830 174.018 174.900 -0.086 0.000 1.237 339 G CA -0.552 44.518 45.100 -0.049 0.000 0.946 339 G HN 0.747 nan 8.290 nan 0.000 0.522 340 E N -0.493 119.659 120.200 -0.080 0.000 2.195 340 E HA 0.291 4.642 4.350 0.001 0.000 0.271 340 E C 1.061 177.618 176.600 -0.071 0.000 0.923 340 E CA -0.705 55.634 56.400 -0.101 0.000 0.790 340 E CB 2.526 32.166 29.700 -0.101 0.000 1.155 340 E HN 0.291 nan 8.360 nan 0.000 0.402 341 L N 1.577 122.754 121.223 -0.076 0.000 1.990 341 L HA -0.306 4.034 4.340 0.001 0.000 0.213 341 L C 2.381 179.225 176.870 -0.042 0.000 1.072 341 L CA 1.900 56.707 54.840 -0.055 0.000 0.755 341 L CB -0.503 41.523 42.059 -0.055 0.000 0.889 341 L HN 0.735 nan 8.230 nan 0.000 0.432 342 A N -0.157 122.636 122.820 -0.044 0.000 1.917 342 A HA -0.254 4.066 4.320 0.001 0.000 0.219 342 A C 2.468 180.037 177.584 -0.026 0.000 1.182 342 A CA 1.991 54.009 52.037 -0.032 0.000 0.633 342 A CB -0.813 18.169 19.000 -0.030 0.000 0.819 342 A HN 0.465 nan 8.150 nan 0.000 0.448 343 A N -1.046 121.756 122.820 -0.029 0.000 2.070 343 A HA 0.020 4.340 4.320 0.001 0.000 0.220 343 A C 2.131 179.703 177.584 -0.020 0.000 1.159 343 A CA 1.808 53.831 52.037 -0.022 0.000 0.656 343 A CB -0.438 18.548 19.000 -0.023 0.000 0.800 343 A HN 0.439 nan 8.150 nan 0.000 0.453 344 S N -0.688 114.999 115.700 -0.023 0.000 2.556 344 S HA 0.121 4.592 4.470 0.001 0.000 0.216 344 S C 0.261 174.851 174.600 -0.017 0.000 0.970 344 S CA 0.159 58.348 58.200 -0.019 0.000 0.912 344 S CB -0.315 62.873 63.200 -0.021 0.000 0.790 344 S HN 0.768 nan 8.310 nan 0.000 0.504 345 N N 0.662 119.351 118.700 -0.018 0.000 2.776 345 N HA -0.144 4.596 4.740 0.001 0.000 0.249 345 N C -0.913 174.587 175.510 -0.016 0.000 1.111 345 N CA 0.344 53.385 53.050 -0.015 0.000 0.711 345 N CB -1.392 37.087 38.487 -0.012 0.000 1.065 345 N HN 0.418 nan 8.380 nan 0.000 0.556 346 I N 0.836 121.394 120.570 -0.020 0.000 2.325 346 I HA 0.293 4.464 4.170 0.001 0.000 0.291 346 I C 0.206 176.310 176.117 -0.020 0.000 1.019 346 I CA -0.802 60.486 61.300 -0.019 0.000 1.302 346 I CB 1.097 39.084 38.000 -0.022 0.000 1.401 346 I HN -0.186 nan 8.210 nan 0.000 0.485 347 V N 7.719 127.623 119.914 -0.017 0.000 2.409 347 V HA 0.452 4.573 4.120 0.001 0.000 0.291 347 V C -0.080 176.006 176.094 -0.015 0.000 1.020 347 V CA -0.574 61.716 62.300 -0.016 0.000 0.848 347 V CB 1.540 33.355 31.823 -0.013 0.000 0.990 347 V HN 0.480 nan 8.190 nan 0.000 0.430 348 L N 5.821 127.034 121.223 -0.016 0.000 2.329 348 L HA 0.609 4.950 4.340 0.001 0.000 0.279 348 L C -1.422 175.441 176.870 -0.012 0.000 1.014 348 L CA -1.603 53.229 54.840 -0.014 0.000 0.814 348 L CB 1.379 43.428 42.059 -0.016 0.000 1.257 348 L HN 0.529 nan 8.230 nan 0.000 0.424 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.007 0.000 0.726