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 1l5n_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 0.000 176.866 176.870 -0.006 0.000 1.165 4 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 H N -0.201 118.867 119.070 -0.004 0.000 2.423 5 H HA 0.422 4.979 4.556 0.001 0.000 0.297 5 H C 1.915 177.241 175.328 -0.004 0.000 1.075 5 H CA 2.723 58.770 56.048 -0.002 0.000 1.342 5 H CB -0.592 29.171 29.762 0.000 0.000 1.395 5 H HN 0.612 nan 8.280 nan 0.000 0.530 6 A N 0.521 123.337 122.820 -0.006 0.000 1.873 6 A HA 0.100 4.421 4.320 0.001 0.000 0.215 6 A C 2.593 180.170 177.584 -0.012 0.000 1.186 6 A CA 1.686 53.718 52.037 -0.007 0.000 0.616 6 A CB -0.758 18.237 19.000 -0.008 0.000 0.823 6 A HN 0.680 nan 8.150 nan 0.000 0.442 7 L N 0.135 121.349 121.223 -0.015 0.000 1.971 7 L HA -0.202 4.138 4.340 0.001 0.000 0.215 7 L C 2.307 179.163 176.870 -0.024 0.000 1.072 7 L CA 2.170 56.996 54.840 -0.024 0.000 0.758 7 L CB -0.590 41.453 42.059 -0.026 0.000 0.889 7 L HN 0.414 nan 8.230 nan 0.000 0.433 8 L N -0.637 120.576 121.223 -0.017 0.000 2.046 8 L HA -0.205 4.135 4.340 0.001 0.000 0.208 8 L C 2.860 179.726 176.870 -0.006 0.000 1.077 8 L CA 1.699 56.532 54.840 -0.012 0.000 0.747 8 L CB -0.771 41.285 42.059 -0.006 0.000 0.896 8 L HN 0.400 nan 8.230 nan 0.000 0.432 9 R N 0.410 120.907 120.500 -0.005 0.000 2.096 9 R HA -0.160 4.181 4.340 0.001 0.000 0.235 9 R C 0.964 177.263 176.300 -0.000 0.000 1.127 9 R CA 1.640 57.740 56.100 -0.000 0.000 0.968 9 R CB -0.075 30.225 30.300 -0.001 0.000 0.861 9 R HN 0.328 nan 8.270 nan 0.000 0.440 10 D N 0.457 120.853 120.400 -0.007 0.000 2.328 10 D HA 0.086 4.727 4.640 0.001 0.000 0.226 10 D C 0.159 176.451 176.300 -0.014 0.000 1.066 10 D CA 0.215 54.209 54.000 -0.009 0.000 0.861 10 D CB 0.065 40.856 40.800 -0.015 0.000 0.912 10 D HN 0.265 nan 8.370 nan 0.000 0.521 11 I N 3.492 124.055 120.570 -0.011 0.000 2.587 11 I HA 0.036 4.206 4.170 0.001 0.000 0.284 11 I C -1.736 174.403 176.117 0.036 0.000 1.134 11 I CA -1.325 59.966 61.300 -0.015 0.000 1.410 11 I CB 0.542 38.541 38.000 -0.001 0.000 1.392 11 I HN -0.213 nan 8.210 nan 0.000 0.545 12 P HA 0.215 nan 4.420 nan 0.000 0.275 12 P C -0.712 176.697 177.300 0.183 0.000 1.228 12 P CA -0.452 62.709 63.100 0.100 0.000 0.786 12 P CB 1.066 32.819 31.700 0.089 0.000 0.927 13 A N 4.374 127.261 122.820 0.111 0.000 2.332 13 A HA 0.546 4.867 4.320 0.001 0.000 0.258 13 A C -2.094 175.532 177.584 0.071 0.000 1.087 13 A CA -1.313 50.773 52.037 0.081 0.000 0.802 13 A CB -1.271 17.752 19.000 0.038 0.000 1.042 13 A HN 0.422 nan 8.150 nan 0.000 0.489 14 P HA 0.137 nan 4.420 nan 0.000 0.272 14 P C -0.884 176.412 177.300 -0.006 0.000 1.223 14 P CA -0.139 62.936 63.100 -0.042 0.000 0.784 14 P CB 0.441 32.065 31.700 -0.127 0.000 0.923 15 D N 1.618 122.020 120.400 0.002 0.000 2.422 15 D HA 0.199 4.840 4.640 0.001 0.000 0.227 15 D C 1.052 177.350 176.300 -0.002 0.000 1.190 15 D CA -0.235 53.770 54.000 0.008 0.000 0.905 15 D CB 0.465 41.275 40.800 0.016 0.000 1.034 15 D HN 0.267 nan 8.370 nan 0.000 0.507 16 A N 4.357 127.176 122.820 -0.002 0.000 2.019 16 A HA -0.168 4.153 4.320 0.001 0.000 0.219 16 A C 1.914 179.501 177.584 0.006 0.000 1.164 16 A CA 0.929 52.965 52.037 -0.002 0.000 0.644 16 A CB -0.273 18.726 19.000 -0.002 0.000 0.805 16 A HN 0.603 nan 8.150 nan 0.000 0.449 17 E N 0.478 120.683 120.200 0.009 0.000 2.047 17 E HA -0.129 4.221 4.350 0.001 0.000 0.191 17 E C 2.209 178.820 176.600 0.019 0.000 0.987 17 E CA 1.303 57.712 56.400 0.015 0.000 0.799 17 E CB -0.343 29.366 29.700 0.015 0.000 0.752 17 E HN 0.465 nan 8.360 nan 0.000 0.449 18 A N 0.785 123.614 122.820 0.014 0.000 1.933 18 A HA -0.133 4.187 4.320 0.001 0.000 0.218 18 A C 2.351 179.943 177.584 0.014 0.000 1.175 18 A CA 1.642 53.688 52.037 0.014 0.000 0.628 18 A CB -0.493 18.507 19.000 0.001 0.000 0.814 18 A HN 0.284 nan 8.150 nan 0.000 0.444 19 M N -0.611 118.992 119.600 0.006 0.000 2.175 19 M HA -0.099 4.381 4.480 0.001 0.000 0.264 19 M C 2.498 178.818 176.300 0.033 0.000 1.063 19 M CA 1.314 56.619 55.300 0.008 0.000 1.119 19 M CB -0.354 32.242 32.600 -0.006 0.000 1.377 19 M HN 0.465 nan 8.290 nan 0.000 0.415 20 A N 0.391 123.230 122.820 0.031 0.000 1.898 20 A HA -0.131 4.189 4.320 0.001 0.000 0.216 20 A C 2.179 179.800 177.584 0.061 0.000 1.181 20 A CA 1.424 53.484 52.037 0.039 0.000 0.620 20 A CB -0.563 18.453 19.000 0.028 0.000 0.819 20 A HN 0.394 nan 8.150 nan 0.000 0.442 21 R N -1.064 119.476 120.500 0.067 0.000 2.096 21 R HA -0.088 4.252 4.340 0.001 0.000 0.235 21 R C 2.259 178.658 176.300 0.165 0.000 1.127 21 R CA 1.777 57.934 56.100 0.094 0.000 0.968 21 R CB -0.588 29.760 30.300 0.080 0.000 0.861 21 R HN 0.527 nan 8.270 nan 0.000 0.440 22 T N 0.568 115.226 114.554 0.174 0.000 2.708 22 T HA -0.191 4.159 4.350 0.001 0.000 0.266 22 T C 1.689 176.566 174.700 0.295 0.000 1.037 22 T CA 1.438 63.729 62.100 0.319 0.000 1.146 22 T CB -0.156 68.790 68.868 0.131 0.000 0.865 22 T HN 0.172 nan 8.240 nan 0.000 0.435 23 Q N 1.290 121.183 119.800 0.155 0.000 2.096 23 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 23 Q C 2.582 178.633 176.000 0.085 0.000 0.982 23 Q CA 2.591 58.458 55.803 0.107 0.000 0.850 23 Q CB -0.821 27.954 28.738 0.062 0.000 0.901 23 Q HN 0.653 nan 8.270 nan 0.000 0.422 24 Q N -0.077 119.774 119.800 0.085 0.000 2.084 24 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 24 Q C 2.049 178.071 176.000 0.037 0.000 0.978 24 Q CA 1.896 57.731 55.803 0.053 0.000 0.844 24 Q CB -1.340 27.432 28.738 0.057 0.000 0.898 24 Q HN 0.801 nan 8.270 nan 0.000 0.426 25 H N -0.431 118.627 119.070 -0.020 0.000 2.357 25 H HA 0.036 4.592 4.556 0.001 0.000 0.301 25 H C 2.132 177.357 175.328 -0.171 0.000 1.082 25 H CA 1.480 57.447 56.048 -0.135 0.000 1.342 25 H CB 0.066 29.674 29.762 -0.257 0.000 1.389 25 H HN 0.524 nan 8.280 nan 0.000 0.511 26 I N 0.878 121.378 120.570 -0.117 0.000 2.286 26 I HA -0.241 3.930 4.170 0.001 0.000 0.248 26 I C 1.944 177.982 176.117 -0.132 0.000 1.115 26 I CA 1.198 62.425 61.300 -0.122 0.000 1.392 26 I CB -0.209 37.831 38.000 0.067 0.000 1.065 26 I HN 0.163 nan 8.210 nan 0.000 0.418 27 D N 0.827 121.177 120.400 -0.083 0.000 2.218 27 D HA -0.110 4.530 4.640 0.001 0.000 0.204 27 D C 2.048 178.286 176.300 -0.103 0.000 0.976 27 D CA 1.308 55.267 54.000 -0.068 0.000 0.853 27 D CB -0.305 40.474 40.800 -0.035 0.000 0.939 27 D HN 0.388 nan 8.370 nan 0.000 0.481 28 G N -0.315 108.389 108.800 -0.161 0.000 2.985 28 G HA2 0.165 4.126 3.960 0.001 0.000 0.209 28 G HA3 0.165 4.126 3.960 0.001 0.000 0.209 28 G C 0.683 175.459 174.900 -0.206 0.000 1.165 28 G CA -0.210 44.790 45.100 -0.166 0.000 0.776 28 G HN 0.152 nan 8.290 nan 0.000 0.541 29 L N -0.179 120.901 121.223 -0.238 0.000 2.475 29 L HA 0.264 4.605 4.340 0.001 0.000 0.253 29 L C 0.609 177.405 176.870 -0.124 0.000 1.198 29 L CA -1.144 53.567 54.840 -0.216 0.000 0.814 29 L CB 0.734 42.656 42.059 -0.228 0.000 1.134 29 L HN -0.108 nan 8.230 nan 0.000 0.478 30 L N 2.960 124.125 121.223 -0.097 0.000 2.450 30 L HA 0.075 4.415 4.340 0.001 0.000 0.256 30 L C -0.013 176.828 176.870 -0.049 0.000 1.374 30 L CA 0.852 55.655 54.840 -0.063 0.000 1.210 30 L CB -1.922 40.107 42.059 -0.050 0.000 1.394 30 L HN 0.590 nan 8.230 nan 0.000 0.438 31 K N 1.344 121.715 120.400 -0.048 0.000 2.685 31 K HA 0.523 4.844 4.320 0.001 0.000 0.290 31 K C -3.102 173.479 176.600 -0.033 0.000 1.018 31 K CA -1.677 54.590 56.287 -0.035 0.000 0.860 31 K CB 0.406 32.886 32.500 -0.033 0.000 1.498 31 K HN -0.240 nan 8.250 nan 0.000 0.390 32 P HA 0.209 nan 4.420 nan 0.000 0.271 32 P C -2.518 174.770 177.300 -0.020 0.000 1.216 32 P CA -0.911 62.177 63.100 -0.020 0.000 0.771 32 P CB 0.019 31.711 31.700 -0.014 0.000 0.864 33 P HA -0.026 nan 4.420 nan 0.000 0.262 33 P C 1.062 178.356 177.300 -0.010 0.000 1.182 33 P CA 1.562 64.651 63.100 -0.019 0.000 0.761 33 P CB 0.082 31.771 31.700 -0.017 0.000 0.795 34 G N 2.773 111.569 108.800 -0.006 0.000 2.184 34 G HA2 -0.337 3.623 3.960 0.001 0.000 0.264 34 G HA3 -0.337 3.623 3.960 0.001 0.000 0.264 34 G C 1.284 176.187 174.900 0.004 0.000 0.975 34 G CA 0.696 45.798 45.100 0.003 0.000 0.642 34 G HN 0.586 nan 8.290 nan 0.000 0.536 35 S N -0.482 115.217 115.700 -0.001 0.000 2.447 35 S HA 0.174 4.644 4.470 0.001 0.000 0.233 35 S C 1.909 176.512 174.600 0.004 0.000 1.006 35 S CA 1.224 59.424 58.200 0.000 0.000 0.957 35 S CB -0.093 63.104 63.200 -0.005 0.000 0.773 35 S HN 0.506 nan 8.310 nan 0.000 0.507 36 L N 1.428 122.655 121.223 0.006 0.000 2.629 36 L HA 0.281 4.621 4.340 0.001 0.000 0.230 36 L C 1.970 178.852 176.870 0.020 0.000 1.151 36 L CA 0.036 54.882 54.840 0.010 0.000 0.924 36 L CB -1.047 41.017 42.059 0.009 0.000 1.137 36 L HN 0.564 nan 8.230 nan 0.000 0.457 37 G N 1.207 110.021 108.800 0.023 0.000 2.700 37 G HA2 -0.481 3.480 3.960 0.001 0.000 0.350 37 G HA3 -0.481 3.480 3.960 0.001 0.000 0.350 37 G C 1.046 175.976 174.900 0.051 0.000 1.250 37 G CA 1.073 46.194 45.100 0.036 0.000 0.978 37 G HN 0.367 nan 8.290 nan 0.000 0.551 38 R N -0.464 120.081 120.500 0.075 0.000 2.241 38 R HA 0.144 4.484 4.340 0.001 0.000 0.224 38 R C 2.629 178.969 176.300 0.066 0.000 1.101 38 R CA 1.148 57.320 56.100 0.119 0.000 0.995 38 R CB -0.394 30.048 30.300 0.238 0.000 0.870 38 R HN 0.357 nan 8.270 nan 0.000 0.463 39 L N 0.767 122.001 121.223 0.019 0.000 2.156 39 L HA -0.093 4.247 4.340 0.001 0.000 0.208 39 L C 1.529 178.411 176.870 0.020 0.000 1.095 39 L CA 1.746 56.577 54.840 -0.016 0.000 0.770 39 L CB -0.199 41.852 42.059 -0.014 0.000 0.914 39 L HN 0.186 nan 8.230 nan 0.000 0.439 40 E N -1.604 118.619 120.200 0.038 0.000 2.046 40 E HA -0.162 4.188 4.350 0.001 0.000 0.190 40 E C 1.924 178.556 176.600 0.053 0.000 0.982 40 E CA 1.622 58.055 56.400 0.054 0.000 0.800 40 E CB -0.258 29.469 29.700 0.045 0.000 0.756 40 E HN 0.421 nan 8.360 nan 0.000 0.449 41 T N 2.041 116.626 114.554 0.052 0.000 2.746 41 T HA -0.150 4.201 4.350 0.001 0.000 0.267 41 T C 1.872 176.602 174.700 0.049 0.000 1.039 41 T CA 0.879 63.010 62.100 0.051 0.000 1.142 41 T CB -0.232 68.675 68.868 0.065 0.000 0.866 41 T HN 0.019 nan 8.240 nan 0.000 0.444 42 L N 1.485 122.743 121.223 0.058 0.000 2.046 42 L HA 0.101 4.441 4.340 0.001 0.000 0.208 42 L C 2.584 179.456 176.870 0.003 0.000 1.077 42 L CA 1.842 56.710 54.840 0.047 0.000 0.747 42 L CB -1.058 41.006 42.059 0.008 0.000 0.896 42 L HN 0.215 nan 8.230 nan 0.000 0.432 43 A N -1.268 121.550 122.820 -0.003 0.000 1.933 43 A HA -0.134 4.186 4.320 0.001 0.000 0.218 43 A C 2.261 179.794 177.584 -0.085 0.000 1.175 43 A CA 1.923 53.931 52.037 -0.049 0.000 0.628 43 A CB -1.010 18.003 19.000 0.021 0.000 0.814 43 A HN 0.312 nan 8.150 nan 0.000 0.444 44 V N -0.135 119.766 119.914 -0.021 0.000 2.453 44 V HA -0.260 3.861 4.120 0.001 0.000 0.247 44 V C 2.666 178.735 176.094 -0.042 0.000 1.048 44 V CA 2.100 64.386 62.300 -0.023 0.000 1.049 44 V CB -0.656 31.177 31.823 0.016 0.000 0.672 44 V HN 0.769 nan 8.190 nan 0.000 0.457 45 Q N -0.161 119.621 119.800 -0.029 0.000 2.050 45 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 45 Q C 2.276 178.245 176.000 -0.053 0.000 0.980 45 Q CA 1.874 57.652 55.803 -0.041 0.000 0.840 45 Q CB -0.149 28.581 28.738 -0.015 0.000 0.898 45 Q HN 0.597 nan 8.270 nan 0.000 0.424 46 L N 0.245 121.440 121.223 -0.047 0.000 2.046 46 L HA -0.171 4.170 4.340 0.001 0.000 0.208 46 L C 2.600 179.429 176.870 -0.069 0.000 1.077 46 L CA 1.004 55.817 54.840 -0.045 0.000 0.747 46 L CB -0.641 41.382 42.059 -0.059 0.000 0.896 46 L HN 0.288 nan 8.230 nan 0.000 0.432 47 A N 0.277 123.025 122.820 -0.120 0.000 1.978 47 A HA -0.140 4.180 4.320 0.001 0.000 0.220 47 A C 2.289 179.838 177.584 -0.059 0.000 1.170 47 A CA 1.714 53.674 52.037 -0.128 0.000 0.636 47 A CB -1.059 17.841 19.000 -0.166 0.000 0.810 47 A HN 0.468 nan 8.150 nan 0.000 0.448 48 G N -1.275 107.494 108.800 -0.051 0.000 2.813 48 G HA2 0.219 4.179 3.960 0.001 0.000 0.209 48 G HA3 0.219 4.179 3.960 0.001 0.000 0.209 48 G C 0.657 175.552 174.900 -0.008 0.000 1.150 48 G CA -0.132 44.946 45.100 -0.036 0.000 0.785 48 G HN 0.482 nan 8.290 nan 0.000 0.535 49 M N 1.081 120.697 119.600 0.025 0.000 2.156 49 M HA 0.202 4.683 4.480 0.001 0.000 0.345 49 M C -1.686 174.699 176.300 0.142 0.000 1.398 49 M CA -1.656 53.743 55.300 0.165 0.000 1.148 49 M CB 1.764 34.500 32.600 0.226 0.000 1.663 49 M HN -0.159 nan 8.290 nan 0.000 0.464 50 P HA -0.180 nan 4.420 nan 0.000 0.217 50 P C 1.340 178.676 177.300 0.061 0.000 1.151 50 P CA 1.411 64.564 63.100 0.088 0.000 0.849 50 P CB 0.064 31.817 31.700 0.089 0.000 0.787 51 G N -1.110 107.732 108.800 0.069 0.000 2.598 51 G HA2 -0.128 3.832 3.960 0.001 0.000 0.215 51 G HA3 -0.128 3.832 3.960 0.001 0.000 0.215 51 G C 1.094 176.013 174.900 0.031 0.000 1.131 51 G CA 0.137 45.261 45.100 0.040 0.000 0.785 51 G HN 0.272 nan 8.290 nan 0.000 0.539 52 L N 0.149 121.394 121.223 0.037 0.000 2.628 52 L HA 0.161 4.502 4.340 0.001 0.000 0.229 52 L C 0.284 177.156 176.870 0.004 0.000 1.137 52 L CA -0.318 54.530 54.840 0.014 0.000 0.909 52 L CB -0.289 41.776 42.059 0.011 0.000 1.137 52 L HN 0.110 nan 8.230 nan 0.000 0.470 53 N N 1.101 119.808 118.700 0.011 0.000 2.738 53 N HA -0.203 4.538 4.740 0.001 0.000 0.249 53 N C 1.097 176.610 175.510 0.005 0.000 1.047 53 N CA 0.984 54.039 53.050 0.008 0.000 0.707 53 N CB -1.653 36.835 38.487 0.003 0.000 0.937 53 N HN 0.594 nan 8.380 nan 0.000 0.545 54 G N -1.917 106.884 108.800 0.001 0.000 2.166 54 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 54 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 54 G C 0.130 175.010 174.900 -0.034 0.000 0.986 54 G CA 1.243 46.339 45.100 -0.007 0.000 0.683 54 G HN 1.026 nan 8.290 nan 0.000 0.527 55 T N 0.261 114.780 114.554 -0.057 0.000 2.932 55 T HA 0.619 4.969 4.350 0.001 0.000 0.318 55 T C -3.071 171.526 174.700 -0.171 0.000 1.265 55 T CA -0.801 61.218 62.100 -0.134 0.000 1.036 55 T CB 2.643 71.534 68.868 0.039 0.000 1.209 55 T HN -0.001 nan 8.240 nan 0.000 0.484 56 P HA 0.273 nan 4.420 nan 0.000 0.276 56 P C -1.249 176.053 177.300 0.004 0.000 1.253 56 P CA 0.023 62.981 63.100 -0.236 0.000 0.766 56 P CB 0.305 31.750 31.700 -0.425 0.000 0.845 57 Q N 1.428 121.229 119.800 0.002 0.000 2.522 57 Q HA 0.697 5.037 4.340 0.001 0.000 0.285 57 Q C -1.964 174.028 176.000 -0.014 0.000 0.982 57 Q CA -1.151 54.660 55.803 0.013 0.000 0.805 57 Q CB 1.522 30.249 28.738 -0.018 0.000 1.457 57 Q HN 0.102 nan 8.270 nan 0.000 0.394 58 V N 1.215 121.116 119.914 -0.023 0.000 2.623 58 V HA 0.681 4.801 4.120 0.001 0.000 0.304 58 V C 0.042 176.107 176.094 -0.049 0.000 1.054 58 V CA 0.178 62.456 62.300 -0.037 0.000 0.882 58 V CB 1.288 33.096 31.823 -0.026 0.000 1.002 58 V HN 0.998 nan 8.190 nan 0.000 0.424 59 G N 3.166 111.926 108.800 -0.067 0.000 3.198 59 G HA2 0.336 4.297 3.960 0.001 0.000 0.203 59 G HA3 0.336 4.297 3.960 0.001 0.000 0.203 59 G C -0.089 174.767 174.900 -0.073 0.000 1.950 59 G CA -0.120 44.940 45.100 -0.066 0.000 0.798 59 G HN 0.540 nan 8.290 nan 0.000 0.720 60 E N 0.712 120.858 120.200 -0.091 0.000 2.349 60 E HA 0.498 4.849 4.350 0.001 0.000 0.262 60 E C -0.821 175.696 176.600 -0.139 0.000 1.088 60 E CA 0.019 56.365 56.400 -0.090 0.000 0.899 60 E CB 1.608 31.260 29.700 -0.079 0.000 1.044 60 E HN 0.180 nan 8.360 nan 0.000 0.420 61 K N 0.125 120.462 120.400 -0.105 0.000 2.371 61 K HA 0.738 5.058 4.320 0.001 0.000 0.251 61 K C -1.085 175.471 176.600 -0.074 0.000 0.934 61 K CA -0.641 55.573 56.287 -0.122 0.000 0.798 61 K CB 2.342 34.807 32.500 -0.058 0.000 1.204 61 K HN 0.501 nan 8.250 nan 0.000 0.427 62 A N 1.480 124.241 122.820 -0.099 0.000 2.455 62 A HA 0.671 4.992 4.320 0.001 0.000 0.300 62 A C -1.355 176.296 177.584 0.112 0.000 1.040 62 A CA -0.745 51.310 52.037 0.031 0.000 0.697 62 A CB 1.316 20.285 19.000 -0.052 0.000 1.265 62 A HN 0.383 nan 8.150 nan 0.000 0.407 63 V N 2.833 122.845 119.914 0.163 0.000 2.384 63 V HA 0.402 4.523 4.120 0.001 0.000 0.287 63 V C -0.880 175.328 176.094 0.190 0.000 1.020 63 V CA -0.374 62.023 62.300 0.162 0.000 0.850 63 V CB 1.154 33.054 31.823 0.128 0.000 0.987 63 V HN 0.711 nan 8.190 nan 0.000 0.436 64 L N 6.122 127.447 121.223 0.171 0.000 2.265 64 L HA 0.499 4.839 4.340 0.001 0.000 0.289 64 L C -0.123 176.814 176.870 0.112 0.000 1.033 64 L CA 0.094 55.028 54.840 0.158 0.000 0.814 64 L CB 1.723 43.858 42.059 0.126 0.000 1.203 64 L HN 0.408 nan 8.230 nan 0.000 0.423 65 V N 4.855 124.832 119.914 0.106 0.000 2.328 65 V HA 0.416 4.537 4.120 0.001 0.000 0.278 65 V C 0.108 176.233 176.094 0.051 0.000 1.021 65 V CA -0.689 61.656 62.300 0.075 0.000 0.838 65 V CB 1.272 33.138 31.823 0.073 0.000 0.999 65 V HN 0.568 nan 8.190 nan 0.000 0.447 66 M N 4.501 124.127 119.600 0.044 0.000 2.120 66 M HA 0.367 4.848 4.480 0.001 0.000 0.354 66 M C -0.440 175.889 176.300 0.049 0.000 1.287 66 M CA -0.104 55.215 55.300 0.033 0.000 1.103 66 M CB 0.469 33.090 32.600 0.035 0.000 1.623 66 M HN 0.525 nan 8.290 nan 0.000 0.471 67 C N 3.055 122.378 119.300 0.037 0.000 2.351 67 C HA 1.003 5.463 4.460 0.001 0.000 0.326 67 C C 0.348 175.369 174.990 0.052 0.000 1.272 67 C CA -0.652 58.395 59.018 0.047 0.000 1.650 67 C CB 0.707 28.463 27.740 0.027 0.000 2.257 67 C HN 0.984 nan 8.230 nan 0.000 0.505 68 A N 2.501 125.362 122.820 0.069 0.000 2.597 68 A HA 0.725 5.046 4.320 0.001 0.000 0.292 68 A C -1.802 175.772 177.584 -0.016 0.000 1.057 68 A CA -0.452 51.609 52.037 0.040 0.000 0.674 68 A CB 0.991 20.036 19.000 0.075 0.000 1.278 68 A HN 0.741 nan 8.150 nan 0.000 0.416 69 D N 0.518 120.871 120.400 -0.079 0.000 2.326 69 D HA 0.536 5.177 4.640 0.001 0.000 0.248 69 D C -0.944 175.160 176.300 -0.325 0.000 1.001 69 D CA 0.050 54.008 54.000 -0.070 0.000 0.961 69 D CB 0.966 41.743 40.800 -0.038 0.000 1.183 69 D HN 0.539 nan 8.370 nan 0.000 0.502 70 H N -0.460 118.622 119.070 0.022 0.000 2.589 70 H HA 0.249 4.806 4.556 0.001 0.000 0.351 70 H C 0.887 176.255 175.328 0.066 0.000 1.074 70 H CA -0.583 55.471 56.048 0.010 0.000 1.203 70 H CB 2.172 31.957 29.762 0.038 0.000 1.558 70 H HN 0.579 nan 8.280 nan 0.000 0.522 71 G N 1.670 110.527 108.800 0.096 0.000 2.443 71 G HA2 -0.188 3.772 3.960 0.001 0.000 0.219 71 G HA3 -0.188 3.772 3.960 0.001 0.000 0.219 71 G C 1.422 176.414 174.900 0.154 0.000 1.131 71 G CA 0.508 45.673 45.100 0.108 0.000 0.775 71 G HN 0.459 nan 8.290 nan 0.000 0.547 72 V N -0.169 119.833 119.914 0.147 0.000 3.241 72 V HA -0.035 4.086 4.120 0.001 0.000 0.269 72 V C 2.028 178.189 176.094 0.112 0.000 1.151 72 V CA 1.290 63.649 62.300 0.097 0.000 1.158 72 V CB -0.407 31.447 31.823 0.052 0.000 0.764 72 V HN 0.643 nan 8.190 nan 0.000 0.508 73 W N 0.875 122.196 121.300 0.036 0.000 2.350 73 W HA -0.179 4.481 4.660 0.001 0.000 0.289 73 W C 1.869 178.396 176.519 0.014 0.000 1.215 73 W CA 1.716 59.077 57.345 0.026 0.000 1.236 73 W CB 0.002 29.487 29.460 0.043 0.000 1.130 73 W HN 0.351 nan 8.180 nan 0.000 0.541 74 D N 0.199 120.743 120.400 0.239 0.000 2.350 74 D HA -0.143 4.498 4.640 0.001 0.000 0.216 74 D C 1.432 177.689 176.300 -0.072 0.000 0.968 74 D CA 1.018 55.088 54.000 0.118 0.000 0.894 74 D CB -0.280 40.622 40.800 0.169 0.000 0.909 74 D HN 0.340 nan 8.370 nan 0.000 0.520 75 E N 0.044 120.184 120.200 -0.101 0.000 2.494 75 E HA 0.109 4.459 4.350 0.001 0.000 0.193 75 E C 1.243 177.731 176.600 -0.187 0.000 1.074 75 E CA 0.115 56.448 56.400 -0.110 0.000 0.867 75 E CB 0.104 29.761 29.700 -0.072 0.000 0.924 75 E HN 0.267 nan 8.360 nan 0.000 0.502 76 G N 1.625 110.223 108.800 -0.336 0.000 2.198 76 G HA2 -0.311 3.650 3.960 0.001 0.000 0.257 76 G HA3 -0.311 3.650 3.960 0.001 0.000 0.257 76 G C 0.947 175.662 174.900 -0.308 0.000 1.042 76 G CA 0.529 45.400 45.100 -0.381 0.000 0.791 76 G HN 0.338 nan 8.290 nan 0.000 0.502 77 V N -3.775 115.954 119.914 -0.307 0.000 3.649 77 V HA 0.746 4.866 4.120 0.001 0.000 0.275 77 V C 0.973 176.953 176.094 -0.190 0.000 1.281 77 V CA 0.966 63.148 62.300 -0.197 0.000 1.143 77 V CB 0.061 31.804 31.823 -0.133 0.000 0.892 77 V HN 1.893 nan 8.190 nan 0.000 0.441 78 A N 0.148 122.789 122.820 -0.298 0.000 2.455 78 A HA 0.697 5.018 4.320 0.001 0.000 0.300 78 A C 0.269 177.767 177.584 -0.143 0.000 1.040 78 A CA 0.175 52.115 52.037 -0.162 0.000 0.697 78 A CB 2.068 21.049 19.000 -0.033 0.000 1.265 78 A HN 0.959 nan 8.150 nan 0.000 0.407 79 V N -0.281 119.622 119.914 -0.018 0.000 3.235 79 V HA 0.143 4.264 4.120 0.001 0.000 0.259 79 V C 0.753 176.929 176.094 0.136 0.000 1.133 79 V CA 1.047 63.363 62.300 0.026 0.000 1.128 79 V CB -0.519 31.313 31.823 0.014 0.000 0.757 79 V HN 0.559 nan 8.190 nan 0.000 0.469 80 S N 2.570 118.385 115.700 0.191 0.000 2.549 80 S HA 0.406 4.876 4.470 0.001 0.000 0.279 80 S C -2.211 172.601 174.600 0.354 0.000 1.321 80 S CA -0.347 57.983 58.200 0.216 0.000 1.054 80 S CB 0.787 64.090 63.200 0.171 0.000 0.899 80 S HN 0.376 nan 8.310 nan 0.000 0.497 81 P HA 0.109 nan 4.420 nan 0.000 0.269 81 P C 0.718 177.961 177.300 -0.096 0.000 1.209 81 P CA -0.261 62.923 63.100 0.141 0.000 0.776 81 P CB 0.514 32.246 31.700 0.054 0.000 0.876 82 K N 2.218 122.280 120.400 -0.564 0.000 2.103 82 K HA -0.174 4.147 4.320 0.001 0.000 0.207 82 K C 1.613 178.013 176.600 -0.334 0.000 1.048 82 K CA 1.572 57.403 56.287 -0.761 0.000 0.930 82 K CB -0.508 31.306 32.500 -1.144 0.000 0.716 82 K HN 0.427 nan 8.250 nan 0.000 0.444 83 I N -1.350 119.080 120.570 -0.234 0.000 2.657 83 I HA -0.172 3.999 4.170 0.001 0.000 0.261 83 I C 1.666 177.738 176.117 -0.075 0.000 1.212 83 I CA 0.934 62.156 61.300 -0.130 0.000 1.453 83 I CB -0.712 37.232 38.000 -0.093 0.000 1.092 83 I HN -0.189 nan 8.210 nan 0.000 0.452 84 V N 1.336 121.215 119.914 -0.057 0.000 2.469 84 V HA -0.287 3.834 4.120 0.001 0.000 0.251 84 V C 2.579 178.667 176.094 -0.009 0.000 1.064 84 V CA 2.506 64.797 62.300 -0.015 0.000 1.066 84 V CB -1.517 30.316 31.823 0.017 0.000 0.667 84 V HN 0.597 nan 8.190 nan 0.000 0.461 85 T N 0.668 115.210 114.554 -0.020 0.000 2.622 85 T HA -0.218 4.133 4.350 0.001 0.000 0.266 85 T C 2.118 176.813 174.700 -0.007 0.000 1.047 85 T CA 1.837 63.938 62.100 0.000 0.000 1.159 85 T CB -0.517 68.352 68.868 0.001 0.000 0.863 85 T HN 0.594 nan 8.240 nan 0.000 0.422 86 A N 0.984 123.789 122.820 -0.026 0.000 1.908 86 A HA -0.042 4.279 4.320 0.001 0.000 0.218 86 A C 2.343 179.917 177.584 -0.016 0.000 1.181 86 A CA 1.333 53.356 52.037 -0.024 0.000 0.627 86 A CB -0.861 18.117 19.000 -0.037 0.000 0.818 86 A HN 0.533 nan 8.150 nan 0.000 0.445 87 I N -0.824 119.737 120.570 -0.016 0.000 2.179 87 I HA -0.264 3.907 4.170 0.001 0.000 0.242 87 I C 2.748 178.864 176.117 -0.001 0.000 1.088 87 I CA 1.254 62.548 61.300 -0.009 0.000 1.357 87 I CB -0.338 37.657 38.000 -0.008 0.000 1.051 87 I HN 0.331 nan 8.210 nan 0.000 0.409 88 Q N 0.484 120.287 119.800 0.005 0.000 2.167 88 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 88 Q C 2.407 178.414 176.000 0.012 0.000 0.970 88 Q CA 1.655 57.466 55.803 0.012 0.000 0.855 88 Q CB -0.307 28.443 28.738 0.020 0.000 0.911 88 Q HN 0.561 nan 8.270 nan 0.000 0.438 89 A N 0.853 123.678 122.820 0.008 0.000 1.902 89 A HA -0.095 4.225 4.320 0.001 0.000 0.217 89 A C 2.301 179.887 177.584 0.003 0.000 1.181 89 A CA 1.831 53.872 52.037 0.008 0.000 0.623 89 A CB -0.597 18.405 19.000 0.003 0.000 0.818 89 A HN 0.362 nan 8.150 nan 0.000 0.443 90 A N 0.267 123.086 122.820 -0.001 0.000 1.902 90 A HA -0.186 4.135 4.320 0.001 0.000 0.217 90 A C 1.892 179.476 177.584 0.001 0.000 1.181 90 A CA 1.706 53.742 52.037 -0.003 0.000 0.623 90 A CB -0.626 18.371 19.000 -0.005 0.000 0.818 90 A HN 0.531 nan 8.150 nan 0.000 0.443 91 N N -0.209 118.493 118.700 0.004 0.000 2.223 91 N HA -0.119 4.622 4.740 0.001 0.000 0.185 91 N C 1.603 177.117 175.510 0.008 0.000 1.016 91 N CA 1.339 54.393 53.050 0.006 0.000 0.863 91 N CB -0.386 38.106 38.487 0.009 0.000 0.983 91 N HN 0.402 nan 8.380 nan 0.000 0.429 92 M N 0.401 120.008 119.600 0.011 0.000 2.213 92 M HA -0.085 4.396 4.480 0.001 0.000 0.263 92 M C 1.907 178.212 176.300 0.008 0.000 1.062 92 M CA 1.323 56.632 55.300 0.014 0.000 1.105 92 M CB -1.421 31.191 32.600 0.020 0.000 1.385 92 M HN 0.248 nan 8.290 nan 0.000 0.417 93 T N -2.490 112.065 114.554 0.002 0.000 3.085 93 T HA -0.011 4.340 4.350 0.001 0.000 0.263 93 T C 1.705 176.403 174.700 -0.004 0.000 1.127 93 T CA 0.580 62.677 62.100 -0.005 0.000 1.103 93 T CB -0.176 68.687 68.868 -0.008 0.000 0.921 93 T HN 0.400 nan 8.240 nan 0.000 0.510 94 R N 0.324 120.824 120.500 -0.000 0.000 2.312 94 R HA 0.405 4.746 4.340 0.001 0.000 0.205 94 R C 1.719 178.020 176.300 0.002 0.000 0.904 94 R CA 0.356 56.456 56.100 0.000 0.000 1.052 94 R CB 0.229 30.529 30.300 0.001 0.000 1.014 94 R HN 0.476 nan 8.270 nan 0.000 0.503 95 G N 1.156 109.959 108.800 0.005 0.000 2.143 95 G HA2 -0.307 3.654 3.960 0.001 0.000 0.248 95 G HA3 -0.307 3.654 3.960 0.001 0.000 0.248 95 G C 0.750 175.656 174.900 0.010 0.000 0.991 95 G CA 0.827 45.932 45.100 0.008 0.000 0.689 95 G HN 0.450 nan 8.290 nan 0.000 0.522 96 T N -1.960 112.600 114.554 0.010 0.000 3.069 96 T HA 0.399 4.749 4.350 0.001 0.000 0.252 96 T C 1.302 176.010 174.700 0.013 0.000 1.053 96 T CA 1.158 63.264 62.100 0.010 0.000 0.964 96 T CB 0.356 69.229 68.868 0.009 0.000 1.005 96 T HN 1.244 nan 8.240 nan 0.000 0.532 97 T N -1.342 113.222 114.554 0.016 0.000 2.816 97 T HA 0.563 4.913 4.350 0.001 0.000 0.282 97 T C 1.808 176.519 174.700 0.019 0.000 0.993 97 T CA -0.071 62.041 62.100 0.018 0.000 0.994 97 T CB 1.042 69.924 68.868 0.022 0.000 1.025 97 T HN 0.087 nan 8.240 nan 0.000 0.529 98 G N -0.209 108.603 108.800 0.020 0.000 2.476 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 1.514 176.426 174.900 0.020 0.000 1.164 98 G CA 0.905 46.016 45.100 0.017 0.000 0.768 98 G HN 0.728 nan 8.290 nan 0.000 0.560 99 V N 0.259 120.189 119.914 0.027 0.000 2.427 99 V HA -0.166 3.954 4.120 0.001 0.000 0.248 99 V C 2.891 179.006 176.094 0.035 0.000 1.051 99 V CA 2.159 64.479 62.300 0.034 0.000 1.048 99 V CB -0.660 31.191 31.823 0.046 0.000 0.666 99 V HN 0.495 nan 8.190 nan 0.000 0.456 100 C N -0.747 118.572 119.300 0.031 0.000 2.432 100 C HA -0.109 4.352 4.460 0.001 0.000 0.277 100 C C 2.641 177.645 174.990 0.023 0.000 1.249 100 C CA 1.285 60.320 59.018 0.028 0.000 1.725 100 C CB -0.977 26.776 27.740 0.022 0.000 2.028 100 C HN 0.491 nan 8.230 nan 0.000 0.477 101 V N 0.899 120.824 119.914 0.019 0.000 2.343 101 V HA -0.192 3.928 4.120 0.001 0.000 0.247 101 V C 2.279 178.384 176.094 0.017 0.000 1.051 101 V CA 1.816 64.126 62.300 0.016 0.000 1.036 101 V CB -0.538 31.293 31.823 0.014 0.000 0.654 101 V HN 0.557 nan 8.190 nan 0.000 0.451 102 L N -0.250 120.984 121.223 0.019 0.000 2.156 102 L HA -0.043 4.298 4.340 0.001 0.000 0.208 102 L C 2.642 179.527 176.870 0.025 0.000 1.095 102 L CA 1.181 56.033 54.840 0.019 0.000 0.770 102 L CB -0.710 41.358 42.059 0.016 0.000 0.914 102 L HN 0.349 nan 8.230 nan 0.000 0.439 103 A N 0.265 123.104 122.820 0.031 0.000 1.897 103 A HA -0.077 4.243 4.320 0.001 0.000 0.215 103 A C 2.562 180.163 177.584 0.028 0.000 1.181 103 A CA 1.434 53.493 52.037 0.036 0.000 0.620 103 A CB -0.569 18.459 19.000 0.048 0.000 0.821 103 A HN 0.348 nan 8.150 nan 0.000 0.443 104 A N -0.926 121.909 122.820 0.024 0.000 1.908 104 A HA -0.225 4.095 4.320 0.001 0.000 0.218 104 A C 2.133 179.726 177.584 0.015 0.000 1.181 104 A CA 2.148 54.196 52.037 0.018 0.000 0.627 104 A CB -0.519 18.490 19.000 0.015 0.000 0.818 104 A HN 0.505 nan 8.150 nan 0.000 0.445 105 Q N -0.343 119.466 119.800 0.016 0.000 2.124 105 Q HA 0.007 4.348 4.340 0.001 0.000 0.202 105 Q C 1.769 177.778 176.000 0.015 0.000 0.977 105 Q CA 1.832 57.644 55.803 0.014 0.000 0.850 105 Q CB -0.481 28.266 28.738 0.015 0.000 0.901 105 Q HN 0.587 nan 8.270 nan 0.000 0.429 106 A N -1.368 121.462 122.820 0.018 0.000 2.275 106 A HA 0.452 4.772 4.320 0.001 0.000 0.212 106 A C 1.291 178.882 177.584 0.013 0.000 1.201 106 A CA 0.571 52.618 52.037 0.017 0.000 0.843 106 A CB -0.513 18.501 19.000 0.023 0.000 0.873 106 A HN 0.523 nan 8.150 nan 0.000 0.492 107 G N -1.541 107.266 108.800 0.012 0.000 2.176 107 G HA2 0.092 4.053 3.960 0.001 0.000 0.252 107 G HA3 0.092 4.053 3.960 0.001 0.000 0.252 107 G C 0.308 175.214 174.900 0.010 0.000 1.024 107 G CA 0.498 45.604 45.100 0.009 0.000 0.755 107 G HN 1.578 nan 8.290 nan 0.000 0.507 108 A N -1.103 121.728 122.820 0.020 0.000 2.311 108 A HA 1.032 5.353 4.320 0.001 0.000 0.334 108 A C 0.261 177.874 177.584 0.049 0.000 1.139 108 A CA 0.686 52.740 52.037 0.029 0.000 0.830 108 A CB 1.162 20.183 19.000 0.035 0.000 1.234 108 A HN 1.699 nan 8.150 nan 0.000 0.483 109 K N 0.342 120.789 120.400 0.079 0.000 2.138 109 K HA 0.659 4.980 4.320 0.001 0.000 0.263 109 K C -0.801 175.908 176.600 0.181 0.000 0.965 109 K CA -0.546 55.803 56.287 0.102 0.000 0.868 109 K CB 1.339 33.905 32.500 0.111 0.000 1.083 109 K HN 0.895 nan 8.250 nan 0.000 0.443 110 V N 4.222 124.210 119.914 0.124 0.000 2.383 110 V HA 0.280 4.401 4.120 0.001 0.000 0.275 110 V C -0.197 175.980 176.094 0.138 0.000 1.036 110 V CA -0.720 61.673 62.300 0.155 0.000 0.889 110 V CB 0.696 32.569 31.823 0.084 0.000 0.985 110 V HN 0.889 nan 8.190 nan 0.000 0.459 111 H N 3.588 122.717 119.070 0.099 0.000 2.541 111 H HA 0.427 4.984 4.556 0.001 0.000 0.316 111 H C -0.809 174.561 175.328 0.071 0.000 1.043 111 H CA -0.566 55.552 56.048 0.116 0.000 1.232 111 H CB 2.017 31.907 29.762 0.213 0.000 1.406 111 H HN 0.413 nan 8.280 nan 0.000 0.469 112 V N 6.546 126.521 119.914 0.102 0.000 2.370 112 V HA 0.263 4.384 4.120 0.001 0.000 0.279 112 V C 0.427 176.530 176.094 0.015 0.000 1.029 112 V CA -0.428 61.904 62.300 0.054 0.000 0.870 112 V CB 1.022 32.861 31.823 0.026 0.000 0.984 112 V HN 0.590 nan 8.190 nan 0.000 0.451 113 I N 3.675 124.240 120.570 -0.009 0.000 2.418 113 I HA 0.371 4.541 4.170 0.001 0.000 0.287 113 I C -0.640 175.444 176.117 -0.055 0.000 1.008 113 I CA -0.474 60.782 61.300 -0.072 0.000 1.104 113 I CB 2.030 39.944 38.000 -0.142 0.000 1.264 113 I HN 0.512 nan 8.210 nan 0.000 0.438 114 D N 6.306 126.667 120.400 -0.066 0.000 2.347 114 D HA 0.213 4.854 4.640 0.001 0.000 0.235 114 D C 0.580 176.831 176.300 -0.082 0.000 1.149 114 D CA -0.294 53.673 54.000 -0.054 0.000 0.850 114 D CB 1.595 42.364 40.800 -0.050 0.000 1.061 114 D HN 0.359 nan 8.370 nan 0.000 0.487 115 V N 1.506 121.382 119.914 -0.064 0.000 3.528 115 V HA 0.571 4.692 4.120 0.001 0.000 0.294 115 V C 0.974 176.972 176.094 -0.160 0.000 1.404 115 V CA 0.292 62.524 62.300 -0.113 0.000 1.065 115 V CB 0.344 32.135 31.823 -0.053 0.000 0.904 115 V HN 0.627 nan 8.190 nan 0.000 0.435 116 G N 0.695 109.469 108.800 -0.044 0.000 4.445 116 G HA2 0.206 4.167 3.960 0.001 0.000 0.228 116 G HA3 0.206 4.167 3.960 0.001 0.000 0.228 116 G C -0.422 174.521 174.900 0.072 0.000 2.381 116 G CA -0.592 44.535 45.100 0.044 0.000 0.984 116 G HN 0.313 nan 8.290 nan 0.000 0.427 117 I N 1.009 121.585 120.570 0.010 0.000 2.588 117 I HA 0.145 4.316 4.170 0.001 0.000 0.283 117 I C 0.076 176.186 176.117 -0.012 0.000 1.119 117 I CA -0.214 61.084 61.300 -0.003 0.000 1.419 117 I CB 1.163 39.154 38.000 -0.014 0.000 1.394 117 I HN 0.035 nan 8.210 nan 0.000 0.562 118 D N 6.613 126.999 120.400 -0.024 0.000 2.619 118 D HA 0.539 5.180 4.640 0.001 0.000 0.224 118 D C -0.448 175.824 176.300 -0.047 0.000 1.133 118 D CA 0.210 54.191 54.000 -0.033 0.000 1.017 118 D CB 0.032 40.803 40.800 -0.049 0.000 1.077 118 D HN 0.644 nan 8.370 nan 0.000 0.503 119 A N 2.202 125.000 122.820 -0.037 0.000 2.515 119 A HA 0.387 4.708 4.320 0.001 0.000 0.292 119 A C -0.552 177.014 177.584 -0.031 0.000 1.065 119 A CA -0.856 51.158 52.037 -0.038 0.000 0.641 119 A CB 0.641 19.616 19.000 -0.041 0.000 1.306 119 A HN 0.242 nan 8.150 nan 0.000 0.441 120 E N 0.732 120.915 120.200 -0.028 0.000 2.404 120 E HA 0.338 4.688 4.350 0.001 0.000 0.261 120 E C -2.185 174.400 176.600 -0.026 0.000 1.074 120 E CA -1.229 55.156 56.400 -0.025 0.000 0.917 120 E CB 0.051 29.738 29.700 -0.022 0.000 0.965 120 E HN 0.338 nan 8.360 nan 0.000 0.433 121 P HA -0.037 nan 4.420 nan 0.000 0.265 121 P C -0.772 176.514 177.300 -0.023 0.000 1.187 121 P CA 0.661 63.745 63.100 -0.027 0.000 0.766 121 P CB 0.343 32.027 31.700 -0.027 0.000 0.820 122 I N 5.048 125.605 120.570 -0.023 0.000 2.330 122 I HA 0.270 4.441 4.170 0.001 0.000 0.289 122 I C -2.041 174.066 176.117 -0.017 0.000 1.001 122 I CA -2.510 58.779 61.300 -0.019 0.000 1.193 122 I CB 1.320 39.310 38.000 -0.017 0.000 1.345 122 I HN 0.173 nan 8.210 nan 0.000 0.461 123 P HA 0.132 nan 4.420 nan 0.000 0.266 123 P C 0.875 178.167 177.300 -0.012 0.000 1.195 123 P CA 0.525 63.617 63.100 -0.013 0.000 0.768 123 P CB 0.739 32.432 31.700 -0.011 0.000 0.838 124 G N 0.763 109.556 108.800 -0.012 0.000 2.241 124 G HA2 -0.209 3.752 3.960 0.001 0.000 0.244 124 G HA3 -0.209 3.752 3.960 0.001 0.000 0.244 124 G C 0.055 174.946 174.900 -0.014 0.000 0.998 124 G CA -0.078 45.015 45.100 -0.013 0.000 0.621 124 G HN 0.548 nan 8.290 nan 0.000 0.519 125 V N 1.873 121.777 119.914 -0.016 0.000 2.567 125 V HA 0.536 4.657 4.120 0.001 0.000 0.289 125 V C 1.160 177.238 176.094 -0.026 0.000 1.049 125 V CA -0.667 61.622 62.300 -0.019 0.000 0.969 125 V CB 1.828 33.639 31.823 -0.020 0.000 0.995 125 V HN 0.306 nan 8.190 nan 0.000 0.471 126 V N 4.322 124.215 119.914 -0.034 0.000 2.529 126 V HA 0.068 4.189 4.120 0.001 0.000 0.292 126 V C 0.596 176.639 176.094 -0.086 0.000 1.028 126 V CA -0.099 62.165 62.300 -0.060 0.000 1.074 126 V CB 0.632 32.380 31.823 -0.126 0.000 0.958 126 V HN 0.882 nan 8.190 nan 0.000 0.481 127 N N 5.847 124.504 118.700 -0.072 0.000 2.437 127 N HA 0.376 5.117 4.740 0.001 0.000 0.243 127 N C -0.197 175.253 175.510 -0.100 0.000 1.041 127 N CA -0.086 52.918 53.050 -0.077 0.000 0.940 127 N CB 0.864 39.317 38.487 -0.055 0.000 1.133 127 N HN 0.683 nan 8.380 nan 0.000 0.506 128 M N 3.055 122.581 119.600 -0.124 0.000 2.875 128 M HA 0.162 4.642 4.480 0.001 0.000 0.403 128 M C -0.227 175.974 176.300 -0.165 0.000 1.304 128 M CA -0.491 54.725 55.300 -0.140 0.000 0.854 128 M CB 0.565 33.067 32.600 -0.164 0.000 1.415 128 M HN 0.277 nan 8.290 nan 0.000 0.505 129 R N -0.519 119.888 120.500 -0.156 0.000 2.489 129 R HA 0.249 4.589 4.340 0.001 0.000 0.287 129 R C 0.520 176.650 176.300 -0.283 0.000 1.053 129 R CA -0.391 55.585 56.100 -0.208 0.000 1.036 129 R CB 0.596 30.809 30.300 -0.145 0.000 0.966 129 R HN -0.001 nan 8.270 nan 0.000 0.432 130 V N 1.634 121.244 119.914 -0.508 0.000 2.446 130 V HA 0.113 4.234 4.120 0.001 0.000 0.244 130 V C 0.973 176.819 176.094 -0.415 0.000 1.039 130 V CA 1.838 63.780 62.300 -0.597 0.000 1.045 130 V CB -0.428 30.678 31.823 -1.194 0.000 0.681 130 V HN 0.999 nan 8.190 nan 0.000 0.459 131 A N -1.146 121.444 122.820 -0.383 0.000 2.564 131 A HA 0.579 4.899 4.320 0.001 0.000 0.291 131 A C -0.595 177.005 177.584 0.026 0.000 1.102 131 A CA -0.746 51.246 52.037 -0.075 0.000 0.660 131 A CB 0.779 19.830 19.000 0.085 0.000 1.283 131 A HN 0.080 nan 8.150 nan 0.000 0.430 132 R N 0.830 121.358 120.500 0.045 0.000 2.893 132 R HA 0.430 4.770 4.340 0.001 0.000 0.243 132 R C 0.519 176.866 176.300 0.077 0.000 1.481 132 R CA 1.173 57.297 56.100 0.040 0.000 1.250 132 R CB -0.377 29.929 30.300 0.010 0.000 1.213 132 R HN 1.907 nan 8.270 nan 0.000 0.609 133 G N 1.025 109.909 108.800 0.139 0.000 2.705 133 G HA2 -0.239 3.722 3.960 0.001 0.000 0.686 133 G HA3 -0.239 3.722 3.960 0.001 0.000 0.686 133 G C 0.059 175.012 174.900 0.087 0.000 1.285 133 G CA -0.605 44.537 45.100 0.070 0.000 0.800 133 G HN 0.706 nan 8.290 nan 0.000 0.611 134 C N 0.828 119.956 119.300 -0.286 0.000 2.328 134 C HA 0.999 5.460 4.460 0.001 0.000 0.378 134 C C 1.549 176.416 174.990 -0.204 0.000 1.249 134 C CA 0.045 58.751 59.018 -0.521 0.000 2.204 134 C CB 0.900 27.962 27.740 -1.130 0.000 2.218 134 C HN 2.283 nan 8.230 nan 0.000 0.564 135 G N 0.975 109.683 108.800 -0.153 0.000 2.544 135 G HA2 0.265 4.225 3.960 0.001 0.000 0.242 135 G HA3 0.265 4.225 3.960 0.001 0.000 0.242 135 G C -0.026 174.846 174.900 -0.047 0.000 1.247 135 G CA -0.179 44.885 45.100 -0.060 0.000 0.840 135 G HN 1.007 nan 8.290 nan 0.000 0.578 136 N N 1.069 119.765 118.700 -0.006 0.000 2.406 136 N HA -0.020 4.721 4.740 0.001 0.000 0.265 136 N C 1.778 177.287 175.510 -0.002 0.000 1.203 136 N CA -0.526 52.533 53.050 0.014 0.000 0.945 136 N CB 0.319 38.822 38.487 0.027 0.000 1.165 136 N HN 0.478 nan 8.380 nan 0.000 0.485 137 I N 1.177 121.744 120.570 -0.004 0.000 2.916 137 I HA -0.061 4.109 4.170 0.001 0.000 0.267 137 I C 1.510 177.618 176.117 -0.015 0.000 1.263 137 I CA 0.824 62.114 61.300 -0.016 0.000 1.471 137 I CB -0.242 37.747 38.000 -0.019 0.000 1.089 137 I HN 0.382 nan 8.210 nan 0.000 0.468 138 A N 1.604 124.418 122.820 -0.010 0.000 2.066 138 A HA 0.028 4.348 4.320 0.001 0.000 0.218 138 A C 2.133 179.710 177.584 -0.012 0.000 1.157 138 A CA 1.680 53.709 52.037 -0.013 0.000 0.670 138 A CB -0.487 18.505 19.000 -0.013 0.000 0.804 138 A HN 0.571 nan 8.150 nan 0.000 0.453 139 V N -5.562 114.347 119.914 -0.008 0.000 3.432 139 V HA 0.661 4.781 4.120 0.001 0.000 0.298 139 V C 0.604 176.693 176.094 -0.008 0.000 1.464 139 V CA 0.440 62.735 62.300 -0.007 0.000 1.046 139 V CB -0.385 31.437 31.823 -0.002 0.000 0.887 139 V HN 0.923 nan 8.190 nan 0.000 0.441 140 G N 0.568 109.361 108.800 -0.012 0.000 2.325 140 G HA2 0.448 4.409 3.960 0.001 0.000 0.295 140 G HA3 0.448 4.409 3.960 0.001 0.000 0.295 140 G C -3.537 171.351 174.900 -0.019 0.000 1.274 140 G CA -0.201 44.892 45.100 -0.012 0.000 0.857 140 G HN 0.091 nan 8.290 nan 0.000 0.499 141 P HA 0.418 nan 4.420 nan 0.000 0.277 141 P C 0.730 178.006 177.300 -0.040 0.000 1.240 141 P CA 0.609 63.693 63.100 -0.026 0.000 0.798 141 P CB 1.877 33.568 31.700 -0.015 0.000 0.979 142 A N 3.325 126.106 122.820 -0.065 0.000 1.930 142 A HA 0.043 4.364 4.320 0.001 0.000 0.217 142 A C 1.353 178.856 177.584 -0.135 0.000 1.175 142 A CA 1.653 53.609 52.037 -0.134 0.000 0.627 142 A CB -0.696 18.199 19.000 -0.175 0.000 0.815 142 A HN 0.773 nan 8.150 nan 0.000 0.443 143 M N -3.282 116.294 119.600 -0.040 0.000 3.147 143 M HA 0.466 4.947 4.480 0.001 0.000 0.276 143 M C -0.567 175.766 176.300 0.054 0.000 1.211 143 M CA -0.342 54.992 55.300 0.056 0.000 0.820 143 M CB 1.352 34.061 32.600 0.182 0.000 1.621 143 M HN 0.147 nan 8.290 nan 0.000 0.507 144 S N 0.089 115.832 115.700 0.072 0.000 2.617 144 S HA 0.422 4.892 4.470 0.001 0.000 0.269 144 S C 0.677 175.305 174.600 0.047 0.000 1.292 144 S CA -0.491 57.737 58.200 0.046 0.000 1.010 144 S CB 1.885 65.108 63.200 0.040 0.000 0.944 144 S HN 0.932 nan 8.310 nan 0.000 0.536 145 R N -0.364 120.156 120.500 0.032 0.000 2.096 145 R HA -0.068 4.273 4.340 0.001 0.000 0.235 145 R C 1.952 178.271 176.300 0.031 0.000 1.127 145 R CA 1.148 57.266 56.100 0.031 0.000 0.968 145 R CB -0.583 29.730 30.300 0.022 0.000 0.861 145 R HN 0.729 nan 8.270 nan 0.000 0.440 146 L N 1.332 122.571 121.223 0.026 0.000 2.012 146 L HA -0.207 4.134 4.340 0.001 0.000 0.210 146 L C 2.230 179.112 176.870 0.021 0.000 1.073 146 L CA 1.808 56.659 54.840 0.019 0.000 0.748 146 L CB -0.372 41.695 42.059 0.013 0.000 0.891 146 L HN 0.217 nan 8.230 nan 0.000 0.431 147 Q N -1.392 118.429 119.800 0.035 0.000 2.124 147 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 147 Q C 2.240 178.271 176.000 0.051 0.000 0.977 147 Q CA 1.556 57.382 55.803 0.037 0.000 0.850 147 Q CB -0.305 28.484 28.738 0.085 0.000 0.901 147 Q HN 0.665 nan 8.270 nan 0.000 0.429 148 A N 1.232 124.096 122.820 0.074 0.000 1.873 148 A HA -0.219 4.102 4.320 0.001 0.000 0.215 148 A C 1.826 179.435 177.584 0.042 0.000 1.186 148 A CA 1.421 53.504 52.037 0.076 0.000 0.616 148 A CB -0.397 18.646 19.000 0.073 0.000 0.823 148 A HN 0.314 nan 8.150 nan 0.000 0.442 149 E N -0.223 119.994 120.200 0.029 0.000 2.077 149 E HA -0.134 4.217 4.350 0.001 0.000 0.193 149 E C 2.284 178.887 176.600 0.004 0.000 0.989 149 E CA 0.977 57.387 56.400 0.016 0.000 0.800 149 E CB -0.283 29.425 29.700 0.013 0.000 0.746 149 E HN 0.616 nan 8.360 nan 0.000 0.452 150 A N 1.094 123.913 122.820 -0.001 0.000 1.930 150 A HA -0.144 4.176 4.320 0.001 0.000 0.217 150 A C 2.136 179.705 177.584 -0.024 0.000 1.175 150 A CA 0.888 52.916 52.037 -0.015 0.000 0.627 150 A CB -0.398 18.589 19.000 -0.023 0.000 0.815 150 A HN 0.202 nan 8.150 nan 0.000 0.443 151 L N -0.268 120.940 121.223 -0.024 0.000 2.093 151 L HA -0.030 4.310 4.340 0.001 0.000 0.208 151 L C 2.245 179.103 176.870 -0.019 0.000 1.085 151 L CA 1.420 56.239 54.840 -0.036 0.000 0.755 151 L CB -0.507 41.533 42.059 -0.032 0.000 0.904 151 L HN 0.395 nan 8.230 nan 0.000 0.435 152 L N -1.321 119.900 121.223 -0.003 0.000 2.012 152 L HA -0.280 4.060 4.340 0.001 0.000 0.210 152 L C 2.532 179.393 176.870 -0.015 0.000 1.073 152 L CA 1.525 56.361 54.840 -0.006 0.000 0.748 152 L CB -0.579 41.481 42.059 0.002 0.000 0.891 152 L HN 0.300 nan 8.230 nan 0.000 0.431 153 L N -0.586 120.629 121.223 -0.013 0.000 2.017 153 L HA -0.248 4.092 4.340 0.001 0.000 0.208 153 L C 2.635 179.499 176.870 -0.010 0.000 1.073 153 L CA 1.402 56.234 54.840 -0.014 0.000 0.745 153 L CB -0.414 41.638 42.059 -0.011 0.000 0.894 153 L HN 0.315 nan 8.230 nan 0.000 0.432 154 E N -0.271 119.922 120.200 -0.013 0.000 2.051 154 E HA -0.211 4.140 4.350 0.001 0.000 0.192 154 E C 2.197 178.805 176.600 0.013 0.000 0.991 154 E CA 1.548 57.945 56.400 -0.005 0.000 0.799 154 E CB 0.124 29.807 29.700 -0.029 0.000 0.748 154 E HN 0.238 nan 8.360 nan 0.000 0.449 155 V N 0.265 120.172 119.914 -0.011 0.000 2.427 155 V HA -0.216 3.904 4.120 0.001 0.000 0.248 155 V C 2.372 178.475 176.094 0.016 0.000 1.051 155 V CA 1.706 64.005 62.300 -0.003 0.000 1.048 155 V CB -0.381 31.422 31.823 -0.034 0.000 0.666 155 V HN 0.232 nan 8.190 nan 0.000 0.456 156 S N -0.335 115.353 115.700 -0.019 0.000 2.370 156 S HA -0.262 4.209 4.470 0.001 0.000 0.226 156 S C 2.450 177.026 174.600 -0.040 0.000 1.033 156 S CA 2.168 60.337 58.200 -0.051 0.000 1.011 156 S CB -0.384 62.787 63.200 -0.049 0.000 0.852 156 S HN 0.725 nan 8.310 nan 0.000 0.457 157 R N 0.146 120.646 120.500 -0.001 0.000 2.075 157 R HA -0.019 4.322 4.340 0.001 0.000 0.232 157 R C 1.971 178.287 176.300 0.026 0.000 1.126 157 R CA 1.880 57.983 56.100 0.004 0.000 0.963 157 R CB -1.827 28.483 30.300 0.017 0.000 0.858 157 R HN 0.649 nan 8.270 nan 0.000 0.435 158 Y N 1.963 122.231 120.300 -0.053 0.000 2.165 158 Y HA -0.220 4.330 4.550 0.001 0.000 0.286 158 Y C 2.557 178.420 175.900 -0.062 0.000 1.155 158 Y CA 2.551 60.627 58.100 -0.039 0.000 1.164 158 Y CB -0.275 38.166 38.460 -0.031 0.000 0.978 158 Y HN 0.319 nan 8.280 nan 0.000 0.513 159 T N -1.075 113.480 114.554 0.003 0.000 2.674 159 T HA -0.265 4.085 4.350 0.001 0.000 0.265 159 T C 2.023 176.595 174.700 -0.212 0.000 1.039 159 T CA 1.577 63.552 62.100 -0.209 0.000 1.150 159 T CB -1.123 67.526 68.868 -0.365 0.000 0.864 159 T HN 0.572 nan 8.240 nan 0.000 0.427 160 c N 2.047 120.557 118.600 -0.151 0.000 2.446 160 c HA 0.017 4.588 4.570 0.001 0.000 0.279 160 c C 2.925 176.990 174.090 -0.041 0.000 1.366 160 c CA 1.035 57.318 56.329 -0.076 0.000 1.763 160 c CB -1.517 40.944 42.510 -0.081 0.000 1.929 160 c HN 0.757 nan 8.230 nan 0.000 0.509 161 D N 0.089 120.437 120.400 -0.086 0.000 2.144 161 D HA -0.119 4.522 4.640 0.001 0.000 0.199 161 D C 1.909 178.152 176.300 -0.096 0.000 0.984 161 D CA 1.523 55.465 54.000 -0.097 0.000 0.834 161 D CB -0.585 40.131 40.800 -0.139 0.000 0.955 161 D HN 0.608 nan 8.370 nan 0.000 0.465 162 L N -0.145 121.009 121.223 -0.115 0.000 2.191 162 L HA -0.035 4.305 4.340 0.001 0.000 0.212 162 L C 3.313 180.191 176.870 0.013 0.000 1.103 162 L CA 0.978 55.783 54.840 -0.059 0.000 0.769 162 L CB -0.318 41.739 42.059 -0.003 0.000 0.908 162 L HN 0.373 nan 8.230 nan 0.000 0.438 163 A N -0.594 122.278 122.820 0.088 0.000 1.978 163 A HA -0.252 4.069 4.320 0.001 0.000 0.220 163 A C 2.220 179.803 177.584 -0.001 0.000 1.170 163 A CA 1.456 53.529 52.037 0.059 0.000 0.636 163 A CB -0.379 18.677 19.000 0.094 0.000 0.810 163 A HN 0.482 nan 8.150 nan 0.000 0.448 164 Q N -1.489 118.304 119.800 -0.012 0.000 2.297 164 Q HA -0.115 4.226 4.340 0.001 0.000 0.204 164 Q C 2.149 178.134 176.000 -0.024 0.000 0.962 164 Q CA 1.264 57.055 55.803 -0.020 0.000 0.879 164 Q CB -0.161 28.562 28.738 -0.024 0.000 0.947 164 Q HN 0.712 nan 8.270 nan 0.000 0.462 165 R N 0.087 120.570 120.500 -0.030 0.000 2.356 165 R HA 0.235 4.576 4.340 0.001 0.000 0.234 165 R C 1.227 177.506 176.300 -0.035 0.000 0.929 165 R CA 0.859 56.942 56.100 -0.028 0.000 1.084 165 R CB -0.519 29.768 30.300 -0.022 0.000 1.105 165 R HN 0.433 nan 8.270 nan 0.000 0.515 166 G N -1.225 107.548 108.800 -0.044 0.000 2.176 166 G HA2 -0.196 3.765 3.960 0.001 0.000 0.232 166 G HA3 -0.196 3.765 3.960 0.001 0.000 0.232 166 G C 0.259 175.101 174.900 -0.097 0.000 0.986 166 G CA 0.060 45.126 45.100 -0.057 0.000 0.643 166 G HN 0.656 nan 8.290 nan 0.000 0.522 167 V N 1.898 121.731 119.914 -0.135 0.000 2.555 167 V HA 0.511 4.631 4.120 0.001 0.000 0.286 167 V C 1.547 177.441 176.094 -0.333 0.000 1.044 167 V CA 1.319 63.453 62.300 -0.277 0.000 1.026 167 V CB 1.290 32.871 31.823 -0.402 0.000 0.981 167 V HN 0.791 nan 8.190 nan 0.000 0.480 168 T N 1.662 116.012 114.554 -0.340 0.000 3.016 168 T HA 0.340 4.690 4.350 0.001 0.000 0.271 168 T C -0.260 174.280 174.700 -0.266 0.000 0.968 168 T CA -0.083 61.874 62.100 -0.238 0.000 0.891 168 T CB 0.268 69.067 68.868 -0.114 0.000 1.149 168 T HN 0.295 nan 8.240 nan 0.000 0.524 169 L N 1.325 122.298 121.223 -0.418 0.000 2.439 169 L HA 0.757 5.097 4.340 0.001 0.000 0.270 169 L C -1.968 174.670 176.870 -0.386 0.000 0.972 169 L CA -1.322 53.364 54.840 -0.257 0.000 0.836 169 L CB 1.366 43.361 42.059 -0.106 0.000 1.255 169 L HN 0.120 nan 8.230 nan 0.000 0.404 170 F N 2.471 122.432 119.950 0.019 0.000 2.523 170 F HA 0.885 5.413 4.527 0.001 0.000 0.329 170 F C 0.973 176.796 175.800 0.039 0.000 1.061 170 F CA -0.390 57.619 58.000 0.015 0.000 0.967 170 F CB 2.255 41.256 39.000 0.001 0.000 1.218 170 F HN 0.576 nan 8.300 nan 0.000 0.480 171 G N 0.345 109.297 108.800 0.253 0.000 2.571 171 G HA2 0.584 4.544 3.960 0.001 0.000 0.304 171 G HA3 0.584 4.544 3.960 0.001 0.000 0.304 171 G C -2.193 172.803 174.900 0.160 0.000 1.314 171 G CA -0.834 44.371 45.100 0.175 0.000 0.975 171 G HN 0.611 nan 8.290 nan 0.000 0.485 172 V N 0.531 120.519 119.914 0.124 0.000 2.680 172 V HA 0.988 5.109 4.120 0.001 0.000 0.309 172 V C 0.353 176.495 176.094 0.080 0.000 1.052 172 V CA 0.448 62.803 62.300 0.092 0.000 0.908 172 V CB 1.840 33.702 31.823 0.065 0.000 1.001 172 V HN 1.339 nan 8.190 nan 0.000 0.431 173 G N 4.264 113.106 108.800 0.070 0.000 2.687 173 G HA2 0.797 4.758 3.960 0.001 0.000 0.291 173 G HA3 0.797 4.758 3.960 0.001 0.000 0.291 173 G C -1.664 173.268 174.900 0.054 0.000 1.420 173 G CA -0.399 44.738 45.100 0.062 0.000 0.796 173 G HN 0.919 nan 8.290 nan 0.000 0.485 174 E N -1.572 118.659 120.200 0.053 0.000 2.449 174 E HA 0.777 5.127 4.350 0.001 0.000 0.278 174 E C -1.756 174.881 176.600 0.062 0.000 0.992 174 E CA -1.070 55.365 56.400 0.058 0.000 0.807 174 E CB 2.273 32.008 29.700 0.059 0.000 1.350 174 E HN 0.803 nan 8.360 nan 0.000 0.462 175 L N 0.098 121.365 121.223 0.074 0.000 2.580 175 L HA 0.817 5.157 4.340 0.001 0.000 0.266 175 L C -1.198 175.733 176.870 0.101 0.000 0.955 175 L CA 0.446 55.330 54.840 0.072 0.000 0.886 175 L CB 1.877 43.969 42.059 0.056 0.000 1.263 175 L HN 0.909 nan 8.230 nan 0.000 0.406 176 G N 5.581 114.452 108.800 0.117 0.000 2.193 176 G HA2 0.388 4.348 3.960 0.001 0.000 0.305 176 G HA3 0.388 4.348 3.960 0.001 0.000 0.305 176 G C -1.075 173.923 174.900 0.164 0.000 1.427 176 G CA -0.849 44.363 45.100 0.187 0.000 1.137 176 G HN 0.265 nan 8.290 nan 0.000 0.576 177 M N 1.736 121.434 119.600 0.165 0.000 2.252 177 M HA 0.400 4.880 4.480 0.001 0.000 0.348 177 M C 1.366 177.813 176.300 0.246 0.000 1.334 177 M CA 1.020 56.437 55.300 0.195 0.000 1.071 177 M CB 0.308 33.024 32.600 0.194 0.000 1.763 177 M HN 1.918 nan 8.290 nan 0.000 0.452 178 A N 3.175 126.093 122.820 0.164 0.000 3.384 178 A HA -0.234 4.087 4.320 0.001 0.000 0.260 178 A C 1.065 178.532 177.584 -0.194 0.000 1.168 178 A CA 1.176 53.242 52.037 0.049 0.000 1.253 178 A CB -2.432 16.680 19.000 0.187 0.000 1.122 178 A HN 0.925 nan 8.150 nan 0.000 0.934 179 N N 0.802 119.319 118.700 -0.304 0.000 2.550 179 N HA -0.057 4.683 4.740 0.001 0.000 0.186 179 N C 1.134 176.541 175.510 -0.172 0.000 1.110 179 N CA 2.021 54.781 53.050 -0.483 0.000 0.912 179 N CB -1.401 36.851 38.487 -0.390 0.000 0.968 179 N HN 1.063 nan 8.380 nan 0.000 0.448 180 T N -5.076 109.448 114.554 -0.050 0.000 3.085 180 T HA 0.024 4.375 4.350 0.001 0.000 0.263 180 T C 1.514 176.254 174.700 0.068 0.000 1.127 180 T CA 0.955 63.100 62.100 0.074 0.000 1.103 180 T CB -0.611 68.315 68.868 0.096 0.000 0.921 180 T HN 0.080 nan 8.240 nan 0.000 0.510 181 T N 2.875 117.415 114.554 -0.022 0.000 2.698 181 T HA 0.045 4.396 4.350 0.001 0.000 0.260 181 T C -0.467 174.224 174.700 -0.014 0.000 1.044 181 T CA 1.114 63.204 62.100 -0.017 0.000 1.149 181 T CB -1.005 67.836 68.868 -0.044 0.000 0.864 181 T HN 0.400 nan 8.240 nan 0.000 0.419 182 P HA 0.013 nan 4.420 nan 0.000 0.218 182 P C 1.386 178.668 177.300 -0.029 0.000 1.149 182 P CA 1.169 64.248 63.100 -0.036 0.000 0.817 182 P CB -0.174 31.511 31.700 -0.026 0.000 0.785 183 A N 0.895 123.695 122.820 -0.033 0.000 1.908 183 A HA -0.121 4.199 4.320 0.001 0.000 0.218 183 A C 2.513 180.081 177.584 -0.027 0.000 1.181 183 A CA 2.414 54.396 52.037 -0.093 0.000 0.627 183 A CB -1.568 17.349 19.000 -0.137 0.000 0.818 183 A HN 0.236 nan 8.150 nan 0.000 0.445 184 A N -0.350 122.578 122.820 0.180 0.000 1.930 184 A HA 0.208 4.528 4.320 0.001 0.000 0.217 184 A C 2.489 180.127 177.584 0.090 0.000 1.175 184 A CA 1.954 54.143 52.037 0.254 0.000 0.627 184 A CB -0.948 18.178 19.000 0.211 0.000 0.815 184 A HN 1.039 nan 8.150 nan 0.000 0.443 185 A N -0.239 122.595 122.820 0.023 0.000 1.877 185 A HA -0.149 4.171 4.320 0.001 0.000 0.216 185 A C 2.273 179.811 177.584 -0.078 0.000 1.186 185 A CA 1.857 53.876 52.037 -0.029 0.000 0.620 185 A CB -0.579 18.394 19.000 -0.044 0.000 0.822 185 A HN 0.526 nan 8.150 nan 0.000 0.443 186 M N -0.751 118.799 119.600 -0.083 0.000 2.117 186 M HA -0.139 4.341 4.480 0.001 0.000 0.262 186 M C 2.139 178.401 176.300 -0.063 0.000 1.065 186 M CA 1.439 56.655 55.300 -0.141 0.000 1.114 186 M CB -0.571 32.019 32.600 -0.018 0.000 1.361 186 M HN 0.256 nan 8.290 nan 0.000 0.408 187 V N -0.343 119.579 119.914 0.014 0.000 2.407 187 V HA -0.250 3.870 4.120 0.001 0.000 0.248 187 V C 2.550 178.657 176.094 0.021 0.000 1.055 187 V CA 2.130 64.467 62.300 0.063 0.000 1.049 187 V CB -0.628 31.252 31.823 0.096 0.000 0.662 187 V HN 0.541 nan 8.190 nan 0.000 0.455 188 S N -0.366 115.335 115.700 0.002 0.000 2.356 188 S HA -0.173 4.297 4.470 0.001 0.000 0.223 188 S C 1.999 176.555 174.600 -0.074 0.000 1.032 188 S CA 2.018 60.204 58.200 -0.024 0.000 1.005 188 S CB -0.200 62.990 63.200 -0.016 0.000 0.867 188 S HN 0.321 nan 8.310 nan 0.000 0.449 189 V N 1.046 120.872 119.914 -0.147 0.000 2.295 189 V HA -0.095 4.025 4.120 0.001 0.000 0.246 189 V C 2.219 178.195 176.094 -0.198 0.000 1.049 189 V CA 1.979 64.144 62.300 -0.225 0.000 1.024 189 V CB -0.946 30.646 31.823 -0.385 0.000 0.648 189 V HN 0.490 nan 8.190 nan 0.000 0.447 190 F N 1.188 121.090 119.950 -0.080 0.000 2.234 190 F HA -0.116 4.412 4.527 0.001 0.000 0.299 190 F C 2.587 178.286 175.800 -0.169 0.000 1.087 190 F CA 1.699 59.641 58.000 -0.097 0.000 1.340 190 F CB -1.144 37.800 39.000 -0.095 0.000 1.031 190 F HN 0.342 nan 8.300 nan 0.000 0.500 191 T N -3.795 110.700 114.554 -0.099 0.000 3.060 191 T HA 0.370 4.721 4.350 0.001 0.000 0.249 191 T C 1.674 176.284 174.700 -0.150 0.000 1.079 191 T CA 0.438 62.271 62.100 -0.445 0.000 1.013 191 T CB -0.089 68.311 68.868 -0.781 0.000 0.975 191 T HN 0.411 nan 8.240 nan 0.000 0.518 192 G N 1.157 109.922 108.800 -0.057 0.000 2.198 192 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 192 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 192 G C 0.063 174.962 174.900 -0.001 0.000 1.025 192 G CA 0.251 45.344 45.100 -0.012 0.000 0.769 192 G HN 0.712 nan 8.290 nan 0.000 0.507 193 S N -0.500 115.192 115.700 -0.014 0.000 2.578 193 S HA 0.488 4.959 4.470 0.001 0.000 0.283 193 S C 0.092 174.697 174.600 0.008 0.000 1.195 193 S CA -0.361 57.846 58.200 0.012 0.000 1.050 193 S CB 1.665 64.879 63.200 0.023 0.000 1.012 193 S HN 0.484 nan 8.310 nan 0.000 0.511 194 D N 1.049 121.457 120.400 0.013 0.000 2.414 194 D HA 0.364 5.005 4.640 0.001 0.000 0.242 194 D C 1.090 177.395 176.300 0.009 0.000 1.129 194 D CA 0.124 54.128 54.000 0.007 0.000 0.885 194 D CB 0.804 41.608 40.800 0.007 0.000 1.198 194 D HN 0.464 nan 8.370 nan 0.000 0.437 195 A N 3.676 126.498 122.820 0.003 0.000 1.948 195 A HA -0.226 4.095 4.320 0.001 0.000 0.220 195 A C 2.222 179.808 177.584 0.004 0.000 1.177 195 A CA 2.662 54.702 52.037 0.006 0.000 0.636 195 A CB -1.300 17.698 19.000 -0.004 0.000 0.815 195 A HN 0.692 nan 8.150 nan 0.000 0.449 196 K N -1.261 119.139 120.400 -0.001 0.000 2.152 196 K HA -0.044 4.276 4.320 0.001 0.000 0.206 196 K C 1.962 178.560 176.600 -0.004 0.000 1.048 196 K CA 2.253 58.536 56.287 -0.006 0.000 0.933 196 K CB -1.603 30.893 32.500 -0.006 0.000 0.721 196 K HN 0.891 nan 8.250 nan 0.000 0.447 197 E N 0.226 120.430 120.200 0.007 0.000 2.427 197 E HA 0.176 4.526 4.350 0.001 0.000 0.196 197 E C 1.781 178.389 176.600 0.014 0.000 1.028 197 E CA 1.365 57.772 56.400 0.013 0.000 0.864 197 E CB -0.371 29.345 29.700 0.027 0.000 0.813 197 E HN 1.007 nan 8.360 nan 0.000 0.514 198 V N -4.009 115.914 119.914 0.016 0.000 3.398 198 V HA 0.438 4.559 4.120 0.001 0.000 0.298 198 V C 0.617 176.687 176.094 -0.040 0.000 1.496 198 V CA -0.276 62.037 62.300 0.022 0.000 1.044 198 V CB 0.503 32.414 31.823 0.145 0.000 0.880 198 V HN 0.117 nan 8.190 nan 0.000 0.443 199 V N 2.704 122.594 119.914 -0.040 0.000 2.385 199 V HA 0.792 4.912 4.120 0.001 0.000 0.269 199 V C 1.090 177.122 176.094 -0.105 0.000 1.043 199 V CA 0.794 63.061 62.300 -0.055 0.000 0.906 199 V CB 0.592 32.398 31.823 -0.028 0.000 0.995 199 V HN 0.556 nan 8.190 nan 0.000 0.467 200 G N 3.630 112.335 108.800 -0.157 0.000 2.753 200 G HA2 0.525 4.486 3.960 0.001 0.000 0.285 200 G HA3 0.525 4.486 3.960 0.001 0.000 0.285 200 G C 0.690 175.533 174.900 -0.095 0.000 1.344 200 G CA -0.562 44.448 45.100 -0.151 0.000 1.050 200 G HN 0.812 nan 8.290 nan 0.000 0.532 201 I N -1.636 118.888 120.570 -0.077 0.000 3.564 201 I HA 0.308 4.479 4.170 0.001 0.000 0.294 201 I C 1.407 177.500 176.117 -0.039 0.000 1.289 201 I CA 0.499 61.768 61.300 -0.050 0.000 1.325 201 I CB -0.729 37.248 38.000 -0.038 0.000 1.039 201 I HN 0.829 nan 8.210 nan 0.000 0.474 202 G N 2.249 111.022 108.800 -0.044 0.000 2.652 202 G HA2 -0.410 3.551 3.960 0.001 0.000 0.318 202 G HA3 -0.410 3.551 3.960 0.001 0.000 0.318 202 G C 0.476 175.376 174.900 0.001 0.000 1.295 202 G CA 0.611 45.702 45.100 -0.016 0.000 0.999 202 G HN 1.033 nan 8.290 nan 0.000 0.548 203 A N 0.550 123.379 122.820 0.014 0.000 3.037 203 A HA 0.520 4.841 4.320 0.001 0.000 0.272 203 A C 1.035 178.628 177.584 0.016 0.000 1.723 203 A CA 0.939 52.990 52.037 0.024 0.000 1.413 203 A CB -0.959 18.066 19.000 0.042 0.000 1.112 203 A HN 1.525 nan 8.150 nan 0.000 0.606 204 N N -0.746 117.957 118.700 0.006 0.000 2.740 204 N HA -0.160 4.580 4.740 0.001 0.000 0.248 204 N C -0.331 175.176 175.510 -0.006 0.000 1.062 204 N CA 0.752 53.802 53.050 0.001 0.000 0.704 204 N CB -1.428 37.065 38.487 0.009 0.000 0.968 204 N HN 0.633 nan 8.380 nan 0.000 0.547 205 L N 0.971 122.184 121.223 -0.015 0.000 2.455 205 L HA 0.265 4.606 4.340 0.001 0.000 0.272 205 L C -1.590 175.264 176.870 -0.026 0.000 1.174 205 L CA -0.722 54.102 54.840 -0.027 0.000 0.869 205 L CB 0.188 42.224 42.059 -0.039 0.000 1.130 205 L HN -0.002 nan 8.230 nan 0.000 0.474 206 P HA 0.145 nan 4.420 nan 0.000 0.269 206 P C -2.182 175.102 177.300 -0.027 0.000 1.209 206 P CA -0.547 62.539 63.100 -0.023 0.000 0.776 206 P CB 0.038 31.724 31.700 -0.024 0.000 0.876 207 P HA -0.219 nan 4.420 nan 0.000 0.218 207 P C 1.625 178.910 177.300 -0.026 0.000 1.148 207 P CA 1.984 65.070 63.100 -0.024 0.000 0.822 207 P CB -0.411 31.278 31.700 -0.019 0.000 0.784 208 S N -1.335 114.350 115.700 -0.025 0.000 2.453 208 S HA 0.008 4.479 4.470 0.001 0.000 0.231 208 S C 2.164 176.744 174.600 -0.032 0.000 1.005 208 S CA 1.490 59.675 58.200 -0.026 0.000 0.949 208 S CB -0.833 62.353 63.200 -0.023 0.000 0.774 208 S HN 0.457 nan 8.310 nan 0.000 0.510 209 R N 0.981 121.458 120.500 -0.038 0.000 2.310 209 R HA 0.453 4.793 4.340 0.001 0.000 0.202 209 R C 1.835 178.106 176.300 -0.049 0.000 0.933 209 R CA 0.660 56.730 56.100 -0.049 0.000 1.054 209 R CB -1.195 29.070 30.300 -0.060 0.000 0.985 209 R HN 0.517 nan 8.270 nan 0.000 0.489 210 I N 1.803 122.348 120.570 -0.041 0.000 2.179 210 I HA -0.227 3.944 4.170 0.001 0.000 0.242 210 I C 1.344 177.438 176.117 -0.038 0.000 1.088 210 I CA 1.642 62.917 61.300 -0.040 0.000 1.357 210 I CB -0.873 37.106 38.000 -0.036 0.000 1.051 210 I HN 0.272 nan 8.210 nan 0.000 0.409 211 D N 0.710 121.090 120.400 -0.033 0.000 2.133 211 D HA -0.242 4.398 4.640 0.001 0.000 0.192 211 D C 1.940 178.220 176.300 -0.034 0.000 1.001 211 D CA 1.557 55.539 54.000 -0.030 0.000 0.844 211 D CB -0.476 40.308 40.800 -0.027 0.000 0.944 211 D HN 0.338 nan 8.370 nan 0.000 0.447 212 N N 0.666 119.341 118.700 -0.040 0.000 2.120 212 N HA -0.166 4.574 4.740 0.001 0.000 0.188 212 N C 1.534 177.015 175.510 -0.049 0.000 1.024 212 N CA 1.324 54.347 53.050 -0.046 0.000 0.852 212 N CB 0.009 38.461 38.487 -0.057 0.000 1.003 212 N HN 0.054 nan 8.380 nan 0.000 0.424 213 K N -0.297 120.072 120.400 -0.052 0.000 2.057 213 K HA -0.060 4.261 4.320 0.001 0.000 0.207 213 K C 1.655 178.233 176.600 -0.036 0.000 1.049 213 K CA 1.162 57.419 56.287 -0.050 0.000 0.931 213 K CB -0.077 32.392 32.500 -0.051 0.000 0.714 213 K HN 0.036 nan 8.250 nan 0.000 0.440 214 V N 1.465 121.360 119.914 -0.032 0.000 2.407 214 V HA -0.244 3.877 4.120 0.001 0.000 0.248 214 V C 2.442 178.522 176.094 -0.023 0.000 1.055 214 V CA 2.471 64.756 62.300 -0.024 0.000 1.049 214 V CB -0.982 30.828 31.823 -0.022 0.000 0.662 214 V HN 0.657 nan 8.190 nan 0.000 0.455 215 D N -0.486 119.898 120.400 -0.026 0.000 2.117 215 D HA -0.166 4.475 4.640 0.001 0.000 0.197 215 D C 2.151 178.435 176.300 -0.026 0.000 0.987 215 D CA 1.740 55.725 54.000 -0.025 0.000 0.829 215 D CB -0.472 40.312 40.800 -0.026 0.000 0.961 215 D HN 0.265 nan 8.370 nan 0.000 0.460 216 V N 0.533 120.429 119.914 -0.031 0.000 2.343 216 V HA -0.203 3.918 4.120 0.001 0.000 0.247 216 V C 2.974 179.052 176.094 -0.027 0.000 1.051 216 V CA 1.565 63.847 62.300 -0.031 0.000 1.036 216 V CB -0.179 31.621 31.823 -0.039 0.000 0.654 216 V HN 0.517 nan 8.190 nan 0.000 0.451 217 V N -0.122 119.778 119.914 -0.024 0.000 2.343 217 V HA -0.262 3.859 4.120 0.001 0.000 0.247 217 V C 2.588 178.667 176.094 -0.024 0.000 1.051 217 V CA 2.085 64.372 62.300 -0.021 0.000 1.036 217 V CB -0.789 31.026 31.823 -0.012 0.000 0.654 217 V HN 0.482 nan 8.190 nan 0.000 0.451 218 R N -0.295 120.192 120.500 -0.022 0.000 2.081 218 R HA -0.097 4.244 4.340 0.001 0.000 0.235 218 R C 2.548 178.833 176.300 -0.025 0.000 1.131 218 R CA 1.274 57.360 56.100 -0.023 0.000 0.960 218 R CB -0.359 29.930 30.300 -0.020 0.000 0.856 218 R HN 0.489 nan 8.270 nan 0.000 0.436 219 R N 0.465 120.951 120.500 -0.023 0.000 2.081 219 R HA -0.079 4.262 4.340 0.001 0.000 0.235 219 R C 2.371 178.656 176.300 -0.025 0.000 1.131 219 R CA 1.353 57.439 56.100 -0.022 0.000 0.960 219 R CB -0.478 29.810 30.300 -0.021 0.000 0.856 219 R HN 0.205 nan 8.270 nan 0.000 0.436 220 A N 1.524 124.328 122.820 -0.027 0.000 1.892 220 A HA -0.179 4.141 4.320 0.001 0.000 0.218 220 A C 2.205 179.767 177.584 -0.038 0.000 1.188 220 A CA 1.431 53.449 52.037 -0.031 0.000 0.631 220 A CB -0.531 18.450 19.000 -0.032 0.000 0.822 220 A HN 0.193 nan 8.150 nan 0.000 0.447 221 I N -0.555 119.989 120.570 -0.042 0.000 2.202 221 I HA -0.228 3.943 4.170 0.001 0.000 0.242 221 I C 2.986 179.078 176.117 -0.041 0.000 1.091 221 I CA 0.951 62.221 61.300 -0.050 0.000 1.368 221 I CB -0.353 37.615 38.000 -0.054 0.000 1.058 221 I HN 0.357 nan 8.210 nan 0.000 0.410 222 A N 1.059 123.860 122.820 -0.032 0.000 1.877 222 A HA -0.177 4.143 4.320 0.001 0.000 0.216 222 A C 2.308 179.878 177.584 -0.024 0.000 1.186 222 A CA 1.581 53.602 52.037 -0.026 0.000 0.620 222 A CB -0.822 18.166 19.000 -0.021 0.000 0.822 222 A HN 0.377 nan 8.150 nan 0.000 0.443 223 I N -0.184 120.372 120.570 -0.024 0.000 2.315 223 I HA -0.202 3.968 4.170 0.001 0.000 0.248 223 I C 1.908 178.012 176.117 -0.022 0.000 1.117 223 I CA 1.101 62.389 61.300 -0.020 0.000 1.404 223 I CB -0.340 37.649 38.000 -0.018 0.000 1.071 223 I HN 0.371 nan 8.210 nan 0.000 0.419 224 N N 0.178 118.861 118.700 -0.029 0.000 2.395 224 N HA -0.066 4.675 4.740 0.001 0.000 0.175 224 N C 0.023 175.512 175.510 -0.035 0.000 1.029 224 N CA 0.334 53.365 53.050 -0.031 0.000 0.897 224 N CB 0.149 38.613 38.487 -0.038 0.000 0.991 224 N HN 0.215 nan 8.380 nan 0.000 0.441 225 Q N 0.285 120.062 119.800 -0.039 0.000 2.452 225 Q HA -0.123 4.217 4.340 0.001 0.000 0.318 225 Q C -2.361 173.610 176.000 -0.048 0.000 1.386 225 Q CA 0.464 56.243 55.803 -0.040 0.000 0.872 225 Q CB -1.663 27.059 28.738 -0.028 0.000 1.151 225 Q HN 0.443 nan 8.270 nan 0.000 0.417 226 P HA 0.041 nan 4.420 nan 0.000 0.271 226 P C 0.067 177.316 177.300 -0.084 0.000 1.216 226 P CA -0.147 62.902 63.100 -0.084 0.000 0.776 226 P CB 0.610 32.232 31.700 -0.130 0.000 0.881 227 N N 4.111 122.776 118.700 -0.059 0.000 2.406 227 N HA 0.138 4.878 4.740 0.001 0.000 0.251 227 N C -1.733 173.754 175.510 -0.038 0.000 1.069 227 N CA -2.414 50.615 53.050 -0.035 0.000 0.947 227 N CB 0.296 38.778 38.487 -0.008 0.000 1.111 227 N HN 0.135 nan 8.380 nan 0.000 0.497 228 P HA -0.123 nan 4.420 nan 0.000 0.221 228 P C 0.904 178.291 177.300 0.144 0.000 1.145 228 P CA 1.435 64.530 63.100 -0.008 0.000 0.795 228 P CB 0.238 31.941 31.700 0.004 0.000 0.775 229 R N -0.397 120.158 120.500 0.093 0.000 2.310 229 R HA 0.059 4.400 4.340 0.001 0.000 0.202 229 R C 0.689 177.051 176.300 0.103 0.000 0.933 229 R CA 0.771 56.931 56.100 0.101 0.000 1.054 229 R CB -1.052 29.283 30.300 0.059 0.000 0.985 229 R HN 0.108 nan 8.270 nan 0.000 0.489 230 D N -0.850 119.615 120.400 0.107 0.000 2.446 230 D HA 0.297 4.937 4.640 0.001 0.000 0.251 230 D C 1.215 177.603 176.300 0.147 0.000 1.137 230 D CA -0.082 53.974 54.000 0.093 0.000 0.890 230 D CB 0.980 41.810 40.800 0.051 0.000 1.071 230 D HN 0.073 nan 8.370 nan 0.000 0.528 231 G N 2.945 111.863 108.800 0.198 0.000 2.450 231 G HA2 -0.210 3.750 3.960 0.001 0.000 0.220 231 G HA3 -0.210 3.750 3.960 0.001 0.000 0.220 231 G C 1.561 176.572 174.900 0.185 0.000 1.130 231 G CA 0.462 45.737 45.100 0.292 0.000 0.760 231 G HN 0.594 nan 8.290 nan 0.000 0.557 232 I N 0.440 121.072 120.570 0.103 0.000 2.353 232 I HA -0.078 4.092 4.170 0.001 0.000 0.248 232 I C 2.361 178.510 176.117 0.054 0.000 1.119 232 I CA 1.244 62.586 61.300 0.070 0.000 1.417 232 I CB -0.129 37.899 38.000 0.048 0.000 1.078 232 I HN 0.117 nan 8.210 nan 0.000 0.421 233 D N 0.647 121.074 120.400 0.045 0.000 2.117 233 D HA -0.152 4.489 4.640 0.001 0.000 0.197 233 D C 2.178 178.473 176.300 -0.008 0.000 0.987 233 D CA 1.189 55.198 54.000 0.015 0.000 0.829 233 D CB 0.168 40.973 40.800 0.007 0.000 0.961 233 D HN 0.043 nan 8.370 nan 0.000 0.460 234 V N 0.371 120.276 119.914 -0.015 0.000 2.295 234 V HA -0.213 3.907 4.120 0.001 0.000 0.246 234 V C 2.651 178.718 176.094 -0.045 0.000 1.049 234 V CA 1.312 63.550 62.300 -0.103 0.000 1.024 234 V CB -0.549 31.096 31.823 -0.296 0.000 0.648 234 V HN 0.301 nan 8.190 nan 0.000 0.447 235 L N 0.836 122.082 121.223 0.038 0.000 2.046 235 L HA -0.185 4.156 4.340 0.001 0.000 0.208 235 L C 2.727 179.607 176.870 0.018 0.000 1.077 235 L CA 2.016 56.883 54.840 0.045 0.000 0.747 235 L CB -0.639 41.467 42.059 0.078 0.000 0.896 235 L HN 0.571 nan 8.230 nan 0.000 0.432 236 S N -0.952 114.760 115.700 0.020 0.000 2.406 236 S HA -0.139 4.331 4.470 0.001 0.000 0.228 236 S C 1.904 176.496 174.600 -0.013 0.000 1.020 236 S CA 0.669 58.878 58.200 0.015 0.000 0.965 236 S CB -0.112 63.104 63.200 0.028 0.000 0.798 236 S HN 0.371 nan 8.310 nan 0.000 0.488 237 K N 0.723 121.108 120.400 -0.025 0.000 2.044 237 K HA 0.127 4.447 4.320 0.001 0.000 0.204 237 K C 1.614 178.185 176.600 -0.048 0.000 1.045 237 K CA 1.389 57.654 56.287 -0.037 0.000 0.951 237 K CB -0.003 32.471 32.500 -0.044 0.000 0.738 237 K HN 0.450 nan 8.250 nan 0.000 0.443 238 V N -2.615 117.264 119.914 -0.058 0.000 3.159 238 V HA 0.384 4.505 4.120 0.001 0.000 0.333 238 V C 0.492 176.560 176.094 -0.043 0.000 1.424 238 V CA -0.318 61.948 62.300 -0.057 0.000 1.125 238 V CB 0.280 32.057 31.823 -0.077 0.000 1.075 238 V HN 0.199 nan 8.190 nan 0.000 0.482 239 G N 0.276 109.057 108.800 -0.033 0.000 2.882 239 G HA2 0.781 4.742 3.960 0.001 0.000 0.164 239 G HA3 0.781 4.742 3.960 0.001 0.000 0.164 239 G C 0.073 174.971 174.900 -0.002 0.000 1.429 239 G CA -0.291 44.806 45.100 -0.005 0.000 1.059 239 G HN 1.148 nan 8.290 nan 0.000 0.581 240 G N -2.622 106.178 108.800 -0.001 0.000 2.623 240 G HA2 0.433 4.393 3.960 0.001 0.000 0.290 240 G HA3 0.433 4.393 3.960 0.001 0.000 0.290 240 G C 0.035 174.891 174.900 -0.073 0.000 1.437 240 G CA -0.623 44.413 45.100 -0.105 0.000 0.798 240 G HN 0.297 nan 8.290 nan 0.000 0.488 241 F N 0.309 120.221 119.950 -0.064 0.000 2.171 241 F HA -0.067 4.461 4.527 0.001 0.000 0.300 241 F C 2.709 178.496 175.800 -0.021 0.000 1.090 241 F CA 1.346 59.314 58.000 -0.053 0.000 1.293 241 F CB 0.169 39.115 39.000 -0.091 0.000 1.013 241 F HN 0.527 nan 8.300 nan 0.000 0.486 242 D N 0.954 121.458 120.400 0.172 0.000 2.117 242 D HA -0.191 4.450 4.640 0.001 0.000 0.197 242 D C 1.993 178.357 176.300 0.106 0.000 0.987 242 D CA 1.257 55.338 54.000 0.135 0.000 0.829 242 D CB -1.065 39.834 40.800 0.165 0.000 0.961 242 D HN 0.280 nan 8.370 nan 0.000 0.460 243 L N 0.209 121.499 121.223 0.111 0.000 2.046 243 L HA -0.135 4.206 4.340 0.001 0.000 0.208 243 L C 2.744 179.651 176.870 0.063 0.000 1.077 243 L CA 0.752 55.633 54.840 0.069 0.000 0.747 243 L CB -0.295 41.800 42.059 0.061 0.000 0.896 243 L HN -0.028 nan 8.230 nan 0.000 0.432 244 V N 0.029 119.994 119.914 0.086 0.000 2.295 244 V HA -0.234 3.886 4.120 0.001 0.000 0.246 244 V C 2.603 178.728 176.094 0.052 0.000 1.049 244 V CA 2.049 64.396 62.300 0.078 0.000 1.024 244 V CB -1.281 30.613 31.823 0.118 0.000 0.648 244 V HN 0.587 nan 8.190 nan 0.000 0.447 245 G N -0.732 108.102 108.800 0.056 0.000 2.440 245 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 245 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 245 G C 1.618 176.523 174.900 0.008 0.000 1.154 245 G CA 1.192 46.305 45.100 0.021 0.000 0.767 245 G HN 0.434 nan 8.290 nan 0.000 0.552 246 M N 0.382 119.993 119.600 0.019 0.000 2.117 246 M HA -0.069 4.412 4.480 0.001 0.000 0.262 246 M C 2.774 179.071 176.300 -0.005 0.000 1.065 246 M CA 1.677 56.983 55.300 0.008 0.000 1.114 246 M CB -0.593 32.015 32.600 0.013 0.000 1.361 246 M HN 0.138 nan 8.290 nan 0.000 0.408 247 T N 0.267 114.822 114.554 0.001 0.000 2.788 247 T HA -0.100 4.250 4.350 0.001 0.000 0.268 247 T C 1.805 176.491 174.700 -0.023 0.000 1.044 247 T CA 1.566 63.661 62.100 -0.008 0.000 1.139 247 T CB -0.716 68.156 68.868 0.007 0.000 0.867 247 T HN 0.650 nan 8.240 nan 0.000 0.454 248 G N 0.873 109.660 108.800 -0.021 0.000 2.432 248 G HA2 -0.146 3.814 3.960 0.001 0.000 0.219 248 G HA3 -0.146 3.814 3.960 0.001 0.000 0.219 248 G C 1.664 176.520 174.900 -0.073 0.000 1.135 248 G CA 0.714 45.791 45.100 -0.038 0.000 0.767 248 G HN 0.446 nan 8.290 nan 0.000 0.550 249 V N 0.927 120.794 119.914 -0.078 0.000 2.358 249 V HA -0.161 3.960 4.120 0.001 0.000 0.246 249 V C 2.861 178.851 176.094 -0.174 0.000 1.047 249 V CA 1.947 64.159 62.300 -0.146 0.000 1.035 249 V CB -0.370 31.390 31.823 -0.105 0.000 0.658 249 V HN 0.370 nan 8.190 nan 0.000 0.452 250 M N -0.686 118.857 119.600 -0.095 0.000 2.117 250 M HA -0.135 4.345 4.480 0.001 0.000 0.262 250 M C 2.131 178.376 176.300 -0.090 0.000 1.065 250 M CA 1.897 57.155 55.300 -0.071 0.000 1.114 250 M CB -0.433 32.151 32.600 -0.026 0.000 1.361 250 M HN 0.249 nan 8.290 nan 0.000 0.408 251 L N -0.736 120.436 121.223 -0.085 0.000 2.093 251 L HA -0.070 4.271 4.340 0.001 0.000 0.208 251 L C 2.664 179.455 176.870 -0.132 0.000 1.085 251 L CA 1.135 55.923 54.840 -0.087 0.000 0.755 251 L CB -1.152 40.871 42.059 -0.060 0.000 0.904 251 L HN 0.405 nan 8.230 nan 0.000 0.435 252 G N -0.372 108.332 108.800 -0.159 0.000 2.402 252 G HA2 -0.192 3.769 3.960 0.001 0.000 0.216 252 G HA3 -0.192 3.769 3.960 0.001 0.000 0.216 252 G C 1.789 176.528 174.900 -0.269 0.000 1.162 252 G CA 0.737 45.718 45.100 -0.198 0.000 0.777 252 G HN 0.435 nan 8.290 nan 0.000 0.539 253 A N 1.225 123.840 122.820 -0.341 0.000 1.902 253 A HA 0.283 4.604 4.320 0.001 0.000 0.217 253 A C 2.813 180.205 177.584 -0.319 0.000 1.181 253 A CA 2.216 54.060 52.037 -0.321 0.000 0.623 253 A CB -0.796 18.056 19.000 -0.247 0.000 0.818 253 A HN 0.740 nan 8.150 nan 0.000 0.443 254 A N -0.063 122.542 122.820 -0.358 0.000 1.877 254 A HA -0.166 4.154 4.320 0.001 0.000 0.216 254 A C 2.175 179.423 177.584 -0.560 0.000 1.186 254 A CA 2.192 53.832 52.037 -0.661 0.000 0.620 254 A CB -0.470 18.364 19.000 -0.277 0.000 0.822 254 A HN 0.468 nan 8.150 nan 0.000 0.443 255 R N -0.262 120.064 120.500 -0.289 0.000 2.105 255 R HA -0.122 4.218 4.340 0.001 0.000 0.239 255 R C 1.812 178.003 176.300 -0.182 0.000 1.135 255 R CA 2.119 58.105 56.100 -0.189 0.000 0.967 255 R CB -1.573 28.652 30.300 -0.126 0.000 0.861 255 R HN 0.463 nan 8.270 nan 0.000 0.442 256 c N -0.034 118.449 118.600 -0.195 0.000 2.522 256 c HA 0.311 4.881 4.570 0.001 0.000 0.271 256 c C 1.246 175.258 174.090 -0.130 0.000 1.425 256 c CA 0.764 57.021 56.329 -0.120 0.000 1.751 256 c CB -1.487 40.985 42.510 -0.064 0.000 1.775 256 c HN 0.788 nan 8.230 nan 0.000 0.557 257 G N 0.930 109.545 108.800 -0.309 0.000 2.221 257 G HA2 -0.236 3.725 3.960 0.001 0.000 0.265 257 G HA3 -0.236 3.725 3.960 0.001 0.000 0.265 257 G C -0.237 174.642 174.900 -0.036 0.000 1.041 257 G CA 0.365 45.309 45.100 -0.260 0.000 0.807 257 G HN 0.540 nan 8.290 nan 0.000 0.502 258 L N 0.302 121.478 121.223 -0.077 0.000 2.323 258 L HA 0.643 4.984 4.340 0.001 0.000 0.265 258 L C -1.910 175.115 176.870 0.257 0.000 1.012 258 L CA -2.694 52.239 54.840 0.154 0.000 0.820 258 L CB 2.618 44.816 42.059 0.233 0.000 1.334 258 L HN -0.069 nan 8.230 nan 0.000 0.427 259 P HA 0.202 nan 4.420 nan 0.000 0.278 259 P C -1.295 176.172 177.300 0.278 0.000 1.238 259 P CA -0.256 63.000 63.100 0.260 0.000 0.794 259 P CB 1.691 33.494 31.700 0.171 0.000 0.955 260 V N 3.458 123.512 119.914 0.233 0.000 2.577 260 V HA 0.330 4.450 4.120 0.001 0.000 0.303 260 V C 0.325 176.521 176.094 0.170 0.000 1.042 260 V CA -0.787 61.643 62.300 0.217 0.000 0.872 260 V CB 1.697 33.607 31.823 0.146 0.000 0.998 260 V HN 0.405 nan 8.190 nan 0.000 0.423 261 L N 5.103 126.428 121.223 0.170 0.000 2.276 261 L HA 0.475 4.815 4.340 0.001 0.000 0.286 261 L C 0.049 177.008 176.870 0.149 0.000 1.061 261 L CA -0.161 54.774 54.840 0.159 0.000 0.807 261 L CB 1.140 43.294 42.059 0.159 0.000 1.177 261 L HN 0.485 nan 8.230 nan 0.000 0.429 262 L N 2.199 123.509 121.223 0.146 0.000 2.479 262 L HA 0.201 4.542 4.340 0.001 0.000 0.248 262 L C 0.295 177.265 176.870 0.167 0.000 1.205 262 L CA 0.086 55.012 54.840 0.144 0.000 0.817 262 L CB 0.710 42.872 42.059 0.171 0.000 1.162 262 L HN 0.662 nan 8.230 nan 0.000 0.486 263 D N -0.905 119.570 120.400 0.125 0.000 3.435 263 D HA 0.318 4.959 4.640 0.001 0.000 0.209 263 D C 0.265 176.562 176.300 -0.005 0.000 1.157 263 D CA 0.403 54.499 54.000 0.160 0.000 1.322 263 D CB 0.262 41.132 40.800 0.117 0.000 0.924 263 D HN 0.509 nan 8.370 nan 0.000 0.180 264 G N -0.981 107.717 108.800 -0.169 0.000 2.940 264 G HA2 0.208 4.168 3.960 0.001 0.000 0.164 264 G HA3 0.208 4.168 3.960 0.001 0.000 0.164 264 G C 0.554 174.759 174.900 -1.158 0.000 1.326 264 G CA -0.239 44.518 45.100 -0.572 0.000 1.020 264 G HN 0.364 nan 8.290 nan 0.000 0.586 265 F N -0.224 119.185 119.950 -0.901 0.000 2.091 265 F HA -0.140 4.388 4.527 0.001 0.000 0.299 265 F C 2.501 178.072 175.800 -0.381 0.000 1.103 265 F CA 1.263 58.875 58.000 -0.647 0.000 1.228 265 F CB 0.128 38.997 39.000 -0.219 0.000 0.984 265 F HN 0.028 nan 8.300 nan 0.000 0.477 266 L N 0.181 121.241 121.223 -0.272 0.000 2.042 266 L HA -0.239 4.101 4.340 0.001 0.000 0.210 266 L C 2.796 179.520 176.870 -0.243 0.000 1.076 266 L CA 2.293 56.988 54.840 -0.242 0.000 0.749 266 L CB -1.687 40.322 42.059 -0.084 0.000 0.893 266 L HN 0.400 nan 8.230 nan 0.000 0.432 267 S N -1.488 114.069 115.700 -0.238 0.000 2.423 267 S HA -0.184 4.286 4.470 0.001 0.000 0.231 267 S C 2.006 176.571 174.600 -0.058 0.000 1.014 267 S CA 0.603 58.729 58.200 -0.123 0.000 0.965 267 S CB -0.698 62.464 63.200 -0.064 0.000 0.785 267 S HN 0.496 nan 8.310 nan 0.000 0.495 268 Y N 1.988 122.191 120.300 -0.162 0.000 2.242 268 Y HA -0.066 4.484 4.550 0.001 0.000 0.291 268 Y C 3.143 178.914 175.900 -0.215 0.000 1.137 268 Y CA 0.588 58.579 58.100 -0.182 0.000 1.181 268 Y CB -0.433 37.915 38.460 -0.187 0.000 0.989 268 Y HN 0.304 nan 8.280 nan 0.000 0.527 269 S N 0.432 116.020 115.700 -0.188 0.000 2.356 269 S HA -0.247 4.224 4.470 0.001 0.000 0.223 269 S C 2.313 176.884 174.600 -0.050 0.000 1.032 269 S CA 1.100 59.203 58.200 -0.161 0.000 1.005 269 S CB -0.561 62.477 63.200 -0.270 0.000 0.867 269 S HN 0.528 nan 8.310 nan 0.000 0.449 270 A N 1.512 124.298 122.820 -0.056 0.000 1.933 270 A HA 0.127 4.448 4.320 0.001 0.000 0.218 270 A C 2.346 179.903 177.584 -0.045 0.000 1.175 270 A CA 1.672 53.695 52.037 -0.024 0.000 0.628 270 A CB -1.033 17.956 19.000 -0.017 0.000 0.814 270 A HN 0.518 nan 8.150 nan 0.000 0.444 271 A N -0.352 122.443 122.820 -0.041 0.000 1.933 271 A HA -0.002 4.319 4.320 0.001 0.000 0.218 271 A C 2.144 179.645 177.584 -0.138 0.000 1.175 271 A CA 1.379 53.383 52.037 -0.055 0.000 0.628 271 A CB -0.537 18.456 19.000 -0.011 0.000 0.814 271 A HN 0.472 nan 8.150 nan 0.000 0.444 272 L N -0.880 120.227 121.223 -0.194 0.000 2.046 272 L HA -0.200 4.141 4.340 0.001 0.000 0.208 272 L C 3.111 179.548 176.870 -0.722 0.000 1.077 272 L CA 1.071 55.664 54.840 -0.410 0.000 0.747 272 L CB -0.513 41.319 42.059 -0.378 0.000 0.896 272 L HN 0.449 nan 8.230 nan 0.000 0.432 273 A N -0.046 122.456 122.820 -0.530 0.000 1.877 273 A HA -0.165 4.156 4.320 0.001 0.000 0.216 273 A C 2.534 179.995 177.584 -0.204 0.000 1.186 273 A CA 1.681 53.502 52.037 -0.360 0.000 0.620 273 A CB -0.766 18.266 19.000 0.054 0.000 0.822 273 A HN 0.393 nan 8.150 nan 0.000 0.443 274 A N -0.971 121.768 122.820 -0.134 0.000 1.908 274 A HA -0.211 4.109 4.320 0.001 0.000 0.218 274 A C 2.270 179.800 177.584 -0.091 0.000 1.181 274 A CA 1.818 53.806 52.037 -0.081 0.000 0.627 274 A CB -1.296 17.672 19.000 -0.052 0.000 0.818 274 A HN 0.616 nan 8.150 nan 0.000 0.445 275 C N -1.366 117.855 119.300 -0.131 0.000 2.446 275 C HA -0.004 4.457 4.460 0.001 0.000 0.279 275 C C 2.769 177.688 174.990 -0.118 0.000 1.366 275 C CA 1.219 60.172 59.018 -0.108 0.000 1.763 275 C CB -0.895 26.776 27.740 -0.115 0.000 1.929 275 C HN 0.768 nan 8.230 nan 0.000 0.509 276 Q N 1.227 120.913 119.800 -0.190 0.000 2.083 276 Q HA 0.005 4.345 4.340 0.001 0.000 0.198 276 Q C 1.862 177.832 176.000 -0.050 0.000 0.969 276 Q CA 1.708 57.428 55.803 -0.139 0.000 0.838 276 Q CB -0.376 28.227 28.738 -0.226 0.000 0.900 276 Q HN 0.650 nan 8.270 nan 0.000 0.436 277 I N -0.162 120.382 120.570 -0.045 0.000 2.252 277 I HA -0.073 4.098 4.170 0.001 0.000 0.245 277 I C 0.368 176.479 176.117 -0.010 0.000 1.102 277 I CA 0.894 62.188 61.300 -0.009 0.000 1.385 277 I CB 0.001 37.998 38.000 -0.005 0.000 1.064 277 I HN 0.186 nan 8.210 nan 0.000 0.414 278 A N -0.154 122.655 122.820 -0.019 0.000 2.611 278 A HA 0.471 4.791 4.320 0.001 0.000 0.282 278 A C -2.179 175.402 177.584 -0.005 0.000 1.114 278 A CA -0.850 51.183 52.037 -0.006 0.000 0.800 278 A CB 0.416 19.416 19.000 -0.001 0.000 1.325 278 A HN -0.111 nan 8.150 nan 0.000 0.411 279 P HA -0.141 nan 4.420 nan 0.000 0.221 279 P C 1.631 178.938 177.300 0.012 0.000 1.145 279 P CA 1.793 64.888 63.100 -0.008 0.000 0.795 279 P CB 0.333 32.028 31.700 -0.009 0.000 0.775 280 A N -0.808 122.031 122.820 0.032 0.000 2.178 280 A HA -0.105 4.216 4.320 0.001 0.000 0.218 280 A C 2.103 179.773 177.584 0.143 0.000 1.157 280 A CA 1.148 53.228 52.037 0.071 0.000 0.689 280 A CB -1.436 17.610 19.000 0.077 0.000 0.787 280 A HN 0.070 nan 8.150 nan 0.000 0.465 281 V N -0.391 119.589 119.914 0.109 0.000 2.667 281 V HA -0.166 3.955 4.120 0.001 0.000 0.252 281 V C 2.537 178.729 176.094 0.164 0.000 1.065 281 V CA 1.873 64.273 62.300 0.168 0.000 1.083 281 V CB -0.715 31.146 31.823 0.063 0.000 0.692 281 V HN 0.621 nan 8.190 nan 0.000 0.468 282 R N 1.532 122.064 120.500 0.055 0.000 2.113 282 R HA -0.164 4.177 4.340 0.001 0.000 0.244 282 R C -0.293 175.980 176.300 -0.045 0.000 1.142 282 R CA 2.261 58.361 56.100 -0.001 0.000 0.953 282 R CB -1.854 28.428 30.300 -0.031 0.000 0.860 282 R HN 0.386 nan 8.270 nan 0.000 0.438 283 P HA -0.092 nan 4.420 nan 0.000 0.225 283 P C 0.230 177.298 177.300 -0.386 0.000 1.148 283 P CA 1.148 64.071 63.100 -0.295 0.000 0.779 283 P CB -0.064 31.372 31.700 -0.439 0.000 0.780 284 Y N -1.532 118.773 120.300 0.009 0.000 2.500 284 Y HA 0.156 4.707 4.550 0.001 0.000 0.270 284 Y C 1.188 177.109 175.900 0.035 0.000 1.134 284 Y CA -0.173 57.942 58.100 0.024 0.000 1.293 284 Y CB -0.440 38.033 38.460 0.022 0.000 1.063 284 Y HN -0.145 nan 8.280 nan 0.000 0.534 285 L N 1.515 122.807 121.223 0.115 0.000 2.350 285 L HA 0.380 4.720 4.340 0.001 0.000 0.275 285 L C -0.489 176.422 176.870 0.069 0.000 1.099 285 L CA -0.253 54.641 54.840 0.090 0.000 0.808 285 L CB 1.099 43.187 42.059 0.048 0.000 1.149 285 L HN -0.035 nan 8.230 nan 0.000 0.442 286 I N 4.123 124.751 120.570 0.096 0.000 2.478 286 I HA 0.351 4.521 4.170 0.001 0.000 0.287 286 I C -2.287 173.894 176.117 0.107 0.000 1.042 286 I CA -1.996 59.376 61.300 0.119 0.000 1.067 286 I CB 2.485 40.593 38.000 0.180 0.000 1.233 286 I HN 0.372 nan 8.210 nan 0.000 0.431 287 P HA 0.174 nan 4.420 nan 0.000 0.274 287 P C -0.094 177.269 177.300 0.104 0.000 1.237 287 P CA -0.177 62.913 63.100 -0.017 0.000 0.793 287 P CB 1.833 33.408 31.700 -0.208 0.000 0.977 288 S N 0.711 116.516 115.700 0.175 0.000 2.998 288 S HA 0.131 4.602 4.470 0.001 0.000 0.208 288 S C 0.832 175.629 174.600 0.329 0.000 0.876 288 S CA -0.062 58.320 58.200 0.303 0.000 0.836 288 S CB -0.675 62.718 63.200 0.322 0.000 0.817 288 S HN 0.758 nan 8.310 nan 0.000 0.631 289 H N -0.275 118.900 119.070 0.174 0.000 2.797 289 H HA 0.619 5.176 4.556 0.001 0.000 0.362 289 H C -1.877 173.561 175.328 0.184 0.000 1.183 289 H CA -1.316 54.842 56.048 0.182 0.000 1.197 289 H CB 0.877 30.743 29.762 0.173 0.000 1.835 289 H HN 0.335 nan 8.280 nan 0.000 0.567 290 F N 2.082 121.988 119.950 -0.072 0.000 2.335 290 F HA 0.233 4.761 4.527 0.001 0.000 0.365 290 F C 0.716 176.460 175.800 -0.094 0.000 1.122 290 F CA -0.417 57.471 58.000 -0.186 0.000 1.151 290 F CB 0.512 39.228 39.000 -0.473 0.000 1.282 290 F HN 0.610 nan 8.300 nan 0.000 0.513 291 S N 3.922 119.695 115.700 0.122 0.000 2.558 291 S HA 0.269 4.740 4.470 0.001 0.000 0.288 291 S C 1.130 175.890 174.600 0.267 0.000 1.318 291 S CA 0.074 58.364 58.200 0.149 0.000 1.056 291 S CB 0.641 63.852 63.200 0.018 0.000 0.853 291 S HN 0.820 nan 8.310 nan 0.000 0.505 292 A N 3.229 126.156 122.820 0.179 0.000 2.291 292 A HA 0.249 4.569 4.320 0.001 0.000 0.220 292 A C 0.537 178.144 177.584 0.039 0.000 1.262 292 A CA -0.094 52.004 52.037 0.103 0.000 0.867 292 A CB -0.424 18.619 19.000 0.072 0.000 0.888 292 A HN 0.843 nan 8.150 nan 0.000 0.487 293 E N 0.323 120.530 120.200 0.012 0.000 2.331 293 E HA 0.250 4.600 4.350 0.001 0.000 0.272 293 E C 1.108 177.600 176.600 -0.180 0.000 1.036 293 E CA -0.234 56.074 56.400 -0.153 0.000 0.864 293 E CB 0.845 30.356 29.700 -0.314 0.000 1.035 293 E HN 0.260 nan 8.360 nan 0.000 0.408 294 K N 2.665 122.932 120.400 -0.222 0.000 2.059 294 K HA -0.168 4.152 4.320 0.001 0.000 0.212 294 K C 1.375 177.891 176.600 -0.140 0.000 1.050 294 K CA 1.851 58.047 56.287 -0.151 0.000 0.927 294 K CB -0.449 31.966 32.500 -0.140 0.000 0.714 294 K HN 0.655 nan 8.250 nan 0.000 0.447 295 G N -0.708 107.890 108.800 -0.338 0.000 3.026 295 G HA2 0.047 4.008 3.960 0.001 0.000 0.208 295 G HA3 0.047 4.008 3.960 0.001 0.000 0.208 295 G C 1.220 176.241 174.900 0.202 0.000 1.169 295 G CA 0.491 45.540 45.100 -0.086 0.000 0.788 295 G HN 0.412 nan 8.290 nan 0.000 0.533 296 A N 1.127 124.043 122.820 0.160 0.000 1.883 296 A HA 0.018 4.338 4.320 0.001 0.000 0.217 296 A C 2.726 180.394 177.584 0.140 0.000 1.186 296 A CA 2.537 54.792 52.037 0.363 0.000 0.624 296 A CB -0.761 18.463 19.000 0.374 0.000 0.822 296 A HN 0.517 nan 8.150 nan 0.000 0.444 297 R N -0.092 120.541 120.500 0.222 0.000 2.091 297 R HA -0.061 4.279 4.340 0.001 0.000 0.238 297 R C 2.074 178.434 176.300 0.099 0.000 1.136 297 R CA 1.877 58.096 56.100 0.199 0.000 0.959 297 R CB -1.447 29.022 30.300 0.281 0.000 0.856 297 R HN 0.667 nan 8.270 nan 0.000 0.437 298 I N 0.384 121.039 120.570 0.141 0.000 2.202 298 I HA -0.163 4.008 4.170 0.001 0.000 0.242 298 I C 3.124 179.352 176.117 0.185 0.000 1.091 298 I CA 1.220 62.623 61.300 0.172 0.000 1.368 298 I CB -0.372 37.727 38.000 0.165 0.000 1.058 298 I HN 0.468 nan 8.210 nan 0.000 0.410 299 A N 0.930 123.844 122.820 0.156 0.000 1.908 299 A HA -0.179 4.142 4.320 0.001 0.000 0.218 299 A C 2.296 179.838 177.584 -0.070 0.000 1.181 299 A CA 1.512 53.603 52.037 0.090 0.000 0.627 299 A CB -0.919 18.195 19.000 0.189 0.000 0.818 299 A HN 0.382 nan 8.150 nan 0.000 0.445 300 L N -0.891 120.176 121.223 -0.260 0.000 2.083 300 L HA -0.181 4.160 4.340 0.001 0.000 0.209 300 L C 3.066 179.811 176.870 -0.208 0.000 1.083 300 L CA 0.953 55.542 54.840 -0.418 0.000 0.752 300 L CB -0.477 41.176 42.059 -0.675 0.000 0.899 300 L HN 0.448 nan 8.230 nan 0.000 0.433 301 A N -1.092 121.671 122.820 -0.095 0.000 1.933 301 A HA -0.219 4.102 4.320 0.001 0.000 0.218 301 A C 2.099 179.606 177.584 -0.128 0.000 1.175 301 A CA 1.292 53.277 52.037 -0.085 0.000 0.628 301 A CB -0.739 18.237 19.000 -0.041 0.000 0.814 301 A HN 0.441 nan 8.150 nan 0.000 0.444 302 H N -0.885 118.143 119.070 -0.071 0.000 2.495 302 H HA 0.089 4.646 4.556 0.001 0.000 0.287 302 H C 1.431 176.706 175.328 -0.088 0.000 1.033 302 H CA 1.207 57.220 56.048 -0.058 0.000 1.307 302 H CB 0.103 29.848 29.762 -0.030 0.000 1.401 302 H HN 0.401 nan 8.280 nan 0.000 0.555 303 L N 0.076 121.277 121.223 -0.037 0.000 2.592 303 L HA 0.032 4.373 4.340 0.001 0.000 0.227 303 L C 0.639 177.443 176.870 -0.110 0.000 1.127 303 L CA -0.057 54.729 54.840 -0.089 0.000 0.884 303 L CB 0.293 42.269 42.059 -0.139 0.000 1.065 303 L HN -0.040 nan 8.230 nan 0.000 0.457 304 S N 0.916 116.546 115.700 -0.117 0.000 3.631 304 S HA -0.185 4.285 4.470 0.001 0.000 0.366 304 S C 0.067 174.592 174.600 -0.125 0.000 0.993 304 S CA 0.825 58.958 58.200 -0.111 0.000 1.167 304 S CB -1.073 62.073 63.200 -0.089 0.000 0.909 304 S HN 0.370 nan 8.310 nan 0.000 0.478 305 M N 0.834 120.331 119.600 -0.173 0.000 2.465 305 M HA 0.550 5.031 4.480 0.001 0.000 0.316 305 M C -0.022 176.139 176.300 -0.233 0.000 1.121 305 M CA -0.113 55.062 55.300 -0.208 0.000 0.934 305 M CB 2.185 34.627 32.600 -0.263 0.000 1.692 305 M HN 0.304 nan 8.290 nan 0.000 0.444 306 E N 3.144 123.218 120.200 -0.211 0.000 2.235 306 E HA 0.591 4.941 4.350 0.001 0.000 0.252 306 E C -2.995 173.461 176.600 -0.240 0.000 0.886 306 E CA -1.910 54.397 56.400 -0.154 0.000 0.767 306 E CB 0.718 30.381 29.700 -0.060 0.000 1.205 306 E HN 0.362 nan 8.360 nan 0.000 0.421 307 P HA 0.131 nan 4.420 nan 0.000 0.269 307 P C 0.000 177.263 177.300 -0.063 0.000 1.217 307 P CA -0.076 62.911 63.100 -0.189 0.000 0.783 307 P CB 0.497 32.156 31.700 -0.069 0.000 0.898 308 Y N 0.069 120.488 120.300 0.199 0.000 2.314 308 Y HA 0.128 4.678 4.550 0.001 0.000 0.294 308 Y C 1.021 177.082 175.900 0.267 0.000 1.119 308 Y CA 0.764 58.980 58.100 0.193 0.000 1.179 308 Y CB -0.311 38.229 38.460 0.134 0.000 1.025 308 Y HN 0.111 nan 8.280 nan 0.000 0.541 309 L N 0.432 121.932 121.223 0.461 0.000 2.307 309 L HA 0.354 4.695 4.340 0.001 0.000 0.284 309 L C -1.067 176.117 176.870 0.522 0.000 1.023 309 L CA -0.648 54.452 54.840 0.434 0.000 0.810 309 L CB 1.082 43.338 42.059 0.328 0.000 1.231 309 L HN 0.019 nan 8.230 nan 0.000 0.423 310 H N 5.010 124.195 119.070 0.192 0.000 2.683 310 H HA 0.364 4.921 4.556 0.001 0.000 0.270 310 H C 0.104 175.509 175.328 0.128 0.000 1.201 310 H CA -0.501 55.643 56.048 0.161 0.000 1.277 310 H CB 0.992 30.798 29.762 0.072 0.000 1.400 310 H HN 0.448 nan 8.280 nan 0.000 0.504 311 M N 0.876 120.612 119.600 0.227 0.000 2.347 311 M HA 0.298 4.779 4.480 0.001 0.000 0.302 311 M C 1.090 177.461 176.300 0.119 0.000 1.051 311 M CA 0.062 55.450 55.300 0.146 0.000 0.988 311 M CB -0.170 32.489 32.600 0.098 0.000 1.475 311 M HN 0.643 nan 8.290 nan 0.000 0.530 312 A N 1.174 124.075 122.820 0.135 0.000 2.799 312 A HA -0.228 4.093 4.320 0.001 0.000 0.287 312 A C 0.367 178.022 177.584 0.117 0.000 1.484 312 A CA 0.859 52.959 52.037 0.105 0.000 0.813 312 A CB -2.175 16.861 19.000 0.060 0.000 1.009 312 A HN 0.559 nan 8.150 nan 0.000 0.545 313 M N -0.911 118.791 119.600 0.170 0.000 2.250 313 M HA 0.469 4.950 4.480 0.001 0.000 0.344 313 M C 1.388 177.806 176.300 0.197 0.000 1.150 313 M CA 0.591 55.964 55.300 0.120 0.000 1.147 313 M CB 0.769 33.340 32.600 -0.047 0.000 1.498 313 M HN 0.499 nan 8.290 nan 0.000 0.461 314 R N 1.520 122.094 120.500 0.123 0.000 2.517 314 R HA 0.139 4.480 4.340 0.001 0.000 0.434 314 R C 0.148 176.495 176.300 0.079 0.000 0.884 314 R CA -0.272 55.896 56.100 0.114 0.000 1.090 314 R CB -0.384 29.959 30.300 0.073 0.000 1.601 314 R HN 0.606 nan 8.270 nan 0.000 0.579 315 L N 1.012 122.275 121.223 0.067 0.000 2.095 315 L HA 0.306 4.647 4.340 0.001 0.000 0.204 315 L C 1.026 177.930 176.870 0.056 0.000 1.080 315 L CA 2.642 57.511 54.840 0.049 0.000 0.759 315 L CB -0.318 41.759 42.059 0.030 0.000 0.914 315 L HN 0.578 nan 8.230 nan 0.000 0.439 316 G N -1.015 107.826 108.800 0.069 0.000 2.484 316 G HA2 -0.279 3.682 3.960 0.001 0.000 0.225 316 G HA3 -0.279 3.682 3.960 0.001 0.000 0.225 316 G C 0.329 175.264 174.900 0.058 0.000 1.250 316 G CA 0.077 45.218 45.100 0.067 0.000 0.926 316 G HN 0.467 nan 8.290 nan 0.000 0.581 317 E N -1.462 118.771 120.200 0.054 0.000 3.870 317 E HA -0.254 4.096 4.350 0.001 0.000 0.329 317 E C 1.615 178.252 176.600 0.061 0.000 0.702 317 E CA 2.015 58.448 56.400 0.054 0.000 1.174 317 E CB -1.595 28.133 29.700 0.046 0.000 1.619 317 E HN 2.779 nan 8.360 nan 0.000 0.441 318 G N -0.216 108.625 108.800 0.068 0.000 2.141 318 G HA2 -0.360 3.601 3.960 0.001 0.000 0.231 318 G HA3 -0.360 3.601 3.960 0.001 0.000 0.231 318 G C 0.872 175.814 174.900 0.070 0.000 0.984 318 G CA 1.127 46.275 45.100 0.080 0.000 0.660 318 G HN 0.754 nan 8.290 nan 0.000 0.525 319 S N -0.328 115.400 115.700 0.047 0.000 2.382 319 S HA 0.065 4.536 4.470 0.001 0.000 0.228 319 S C 2.497 177.085 174.600 -0.019 0.000 1.027 319 S CA 1.810 60.017 58.200 0.012 0.000 0.991 319 S CB -0.743 62.451 63.200 -0.010 0.000 0.823 319 S HN 1.540 nan 8.310 nan 0.000 0.469 320 G N 1.525 110.297 108.800 -0.046 0.000 2.408 320 G HA2 0.108 4.068 3.960 0.001 0.000 0.217 320 G HA3 0.108 4.068 3.960 0.001 0.000 0.217 320 G C 1.662 176.628 174.900 0.111 0.000 1.150 320 G CA 0.764 45.803 45.100 -0.102 0.000 0.776 320 G HN 0.763 nan 8.290 nan 0.000 0.542 321 A N 1.219 124.127 122.820 0.146 0.000 1.902 321 A HA 0.252 4.573 4.320 0.001 0.000 0.217 321 A C 2.803 180.452 177.584 0.108 0.000 1.181 321 A CA 2.262 54.388 52.037 0.148 0.000 0.623 321 A CB -0.759 18.324 19.000 0.138 0.000 0.818 321 A HN 0.754 nan 8.150 nan 0.000 0.443 322 A N -0.711 122.157 122.820 0.080 0.000 1.930 322 A HA -0.008 4.312 4.320 0.001 0.000 0.217 322 A C 2.083 179.698 177.584 0.052 0.000 1.175 322 A CA 1.627 53.700 52.037 0.061 0.000 0.627 322 A CB -0.566 18.463 19.000 0.049 0.000 0.815 322 A HN 0.620 nan 8.150 nan 0.000 0.443 323 L N -0.511 120.739 121.223 0.045 0.000 2.191 323 L HA -0.026 4.315 4.340 0.001 0.000 0.212 323 L C 2.420 179.329 176.870 0.065 0.000 1.103 323 L CA 1.925 56.789 54.840 0.040 0.000 0.769 323 L CB -0.408 41.659 42.059 0.013 0.000 0.908 323 L HN 0.328 nan 8.230 nan 0.000 0.438 324 A N -1.700 121.178 122.820 0.096 0.000 2.218 324 A HA 0.018 4.339 4.320 0.001 0.000 0.209 324 A C 2.126 179.753 177.584 0.071 0.000 1.168 324 A CA 0.578 52.682 52.037 0.112 0.000 0.804 324 A CB -0.443 18.674 19.000 0.194 0.000 0.834 324 A HN 0.447 nan 8.150 nan 0.000 0.482 325 M N -0.126 119.510 119.600 0.060 0.000 2.149 325 M HA -0.123 4.357 4.480 0.001 0.000 0.261 325 M C -0.737 175.574 176.300 0.018 0.000 1.064 325 M CA 1.810 57.133 55.300 0.039 0.000 1.102 325 M CB -1.224 31.396 32.600 0.034 0.000 1.369 325 M HN 0.151 nan 8.290 nan 0.000 0.408 326 P HA -0.108 nan 4.420 nan 0.000 0.220 326 P C 1.266 178.560 177.300 -0.010 0.000 1.148 326 P CA 1.227 64.331 63.100 0.007 0.000 0.803 326 P CB -0.140 31.568 31.700 0.013 0.000 0.782 327 I N -1.530 119.025 120.570 -0.025 0.000 2.252 327 I HA -0.180 3.990 4.170 0.001 0.000 0.245 327 I C 2.099 178.159 176.117 -0.095 0.000 1.102 327 I CA 1.173 62.422 61.300 -0.085 0.000 1.385 327 I CB -0.671 37.236 38.000 -0.154 0.000 1.064 327 I HN -0.173 nan 8.210 nan 0.000 0.414 328 V N 0.801 120.681 119.914 -0.058 0.000 2.343 328 V HA -0.263 3.858 4.120 0.001 0.000 0.247 328 V C 2.317 178.400 176.094 -0.017 0.000 1.051 328 V CA 1.865 64.143 62.300 -0.037 0.000 1.036 328 V CB -0.697 31.125 31.823 -0.000 0.000 0.654 328 V HN 0.433 nan 8.190 nan 0.000 0.451 329 E N 0.299 120.495 120.200 -0.006 0.000 2.153 329 E HA -0.182 4.168 4.350 0.001 0.000 0.194 329 E C 2.301 178.913 176.600 0.020 0.000 0.988 329 E CA 1.199 57.605 56.400 0.010 0.000 0.811 329 E CB -0.296 29.409 29.700 0.008 0.000 0.746 329 E HN 0.619 nan 8.360 nan 0.000 0.466 330 A N 1.467 124.288 122.820 0.002 0.000 1.930 330 A HA -0.073 4.248 4.320 0.001 0.000 0.217 330 A C 2.385 179.982 177.584 0.021 0.000 1.175 330 A CA 1.510 53.552 52.037 0.008 0.000 0.627 330 A CB -0.483 18.509 19.000 -0.013 0.000 0.815 330 A HN 0.287 nan 8.150 nan 0.000 0.443 331 A N -1.098 121.723 122.820 0.002 0.000 1.969 331 A HA -0.131 4.189 4.320 0.001 0.000 0.218 331 A C 2.246 179.875 177.584 0.075 0.000 1.169 331 A CA 1.622 53.672 52.037 0.020 0.000 0.635 331 A CB -1.113 17.875 19.000 -0.019 0.000 0.810 331 A HN 0.596 nan 8.150 nan 0.000 0.445 332 C N -1.171 118.176 119.300 0.077 0.000 2.466 332 C HA 0.155 4.616 4.460 0.001 0.000 0.278 332 C C 3.292 178.434 174.990 0.253 0.000 1.288 332 C CA 0.558 59.671 59.018 0.158 0.000 1.722 332 C CB -1.224 26.596 27.740 0.134 0.000 2.017 332 C HN 0.707 nan 8.230 nan 0.000 0.488 333 A N 0.634 123.550 122.820 0.161 0.000 1.902 333 A HA -0.233 4.088 4.320 0.001 0.000 0.217 333 A C 2.222 179.895 177.584 0.147 0.000 1.181 333 A CA 2.004 54.130 52.037 0.149 0.000 0.623 333 A CB -0.760 18.290 19.000 0.083 0.000 0.818 333 A HN 0.648 nan 8.150 nan 0.000 0.443 334 M N -1.667 118.005 119.600 0.119 0.000 2.080 334 M HA -0.167 4.314 4.480 0.001 0.000 0.260 334 M C 2.110 178.480 176.300 0.117 0.000 1.068 334 M CA 2.439 57.795 55.300 0.092 0.000 1.109 334 M CB -0.358 32.287 32.600 0.074 0.000 1.342 334 M HN 0.413 nan 8.290 nan 0.000 0.405 335 F N 0.577 120.523 119.950 -0.006 0.000 2.102 335 F HA -0.270 4.257 4.527 0.000 0.000 0.298 335 F C 2.291 178.051 175.800 -0.068 0.000 1.105 335 F CA 1.987 59.954 58.000 -0.055 0.000 1.239 335 F CB -0.350 38.534 39.000 -0.194 0.000 0.991 335 F HN 0.307 nan 8.300 nan 0.000 0.474 336 H N -0.872 118.382 119.070 0.306 0.000 2.525 336 H HA 0.126 4.683 4.556 0.001 0.000 0.275 336 H C 1.224 176.601 175.328 0.080 0.000 0.984 336 H CA 1.346 57.500 56.048 0.176 0.000 1.264 336 H CB -0.248 29.627 29.762 0.188 0.000 1.432 336 H HN 0.479 nan 8.280 nan 0.000 0.549 337 N N -0.338 118.463 118.700 0.169 0.000 2.294 337 N HA 0.096 4.836 4.740 0.001 0.000 0.186 337 N C 0.253 175.791 175.510 0.046 0.000 1.107 337 N CA -0.193 52.916 53.050 0.098 0.000 0.884 337 N CB 0.898 39.438 38.487 0.088 0.000 1.030 337 N HN 0.023 nan 8.380 nan 0.000 0.482 338 M N 1.295 120.908 119.600 0.022 0.000 2.240 338 M HA 0.133 4.614 4.480 0.001 0.000 0.333 338 M C 1.018 177.296 176.300 -0.036 0.000 1.110 338 M CA -0.144 55.146 55.300 -0.016 0.000 1.173 338 M CB 0.683 33.256 32.600 -0.044 0.000 1.458 338 M HN 0.082 nan 8.290 nan 0.000 0.458 339 G N 1.660 110.437 108.800 -0.038 0.000 2.588 339 G HA2 0.364 4.325 3.960 0.001 0.000 0.281 339 G HA3 0.364 4.325 3.960 0.001 0.000 0.281 339 G C -0.869 173.984 174.900 -0.078 0.000 1.236 339 G CA -0.585 44.489 45.100 -0.042 0.000 0.969 339 G HN 0.746 nan 8.290 nan 0.000 0.504 340 E N -0.511 119.646 120.200 -0.073 0.000 2.207 340 E HA 0.297 4.647 4.350 0.001 0.000 0.270 340 E C 1.036 177.595 176.600 -0.068 0.000 0.927 340 E CA -0.735 55.606 56.400 -0.097 0.000 0.799 340 E CB 2.550 32.191 29.700 -0.099 0.000 1.172 340 E HN 0.280 nan 8.360 nan 0.000 0.404 341 L N 1.372 122.551 121.223 -0.073 0.000 2.013 341 L HA -0.293 4.047 4.340 0.001 0.000 0.212 341 L C 2.376 179.222 176.870 -0.040 0.000 1.073 341 L CA 1.886 56.695 54.840 -0.052 0.000 0.753 341 L CB -0.517 41.510 42.059 -0.053 0.000 0.890 341 L HN 0.721 nan 8.230 nan 0.000 0.432 342 A N -0.158 122.637 122.820 -0.041 0.000 1.940 342 A HA -0.194 4.126 4.320 0.001 0.000 0.219 342 A C 2.465 180.035 177.584 -0.024 0.000 1.176 342 A CA 1.789 53.808 52.037 -0.029 0.000 0.631 342 A CB -0.722 18.261 19.000 -0.028 0.000 0.814 342 A HN 0.440 nan 8.150 nan 0.000 0.446 343 A N -1.220 121.585 122.820 -0.026 0.000 2.067 343 A HA 0.069 4.389 4.320 0.001 0.000 0.219 343 A C 2.050 179.624 177.584 -0.017 0.000 1.158 343 A CA 1.668 53.693 52.037 -0.019 0.000 0.661 343 A CB -0.343 18.646 19.000 -0.019 0.000 0.801 343 A HN 0.391 nan 8.150 nan 0.000 0.452 344 S N -0.544 115.144 115.700 -0.020 0.000 2.554 344 S HA 0.147 4.617 4.470 0.001 0.000 0.226 344 S C 0.113 174.703 174.600 -0.016 0.000 0.980 344 S CA -0.021 58.169 58.200 -0.017 0.000 0.939 344 S CB -0.212 62.977 63.200 -0.019 0.000 0.832 344 S HN 0.714 nan 8.310 nan 0.000 0.486 345 N N 1.086 119.777 118.700 -0.016 0.000 2.735 345 N HA -0.151 4.589 4.740 0.001 0.000 0.248 345 N C -0.942 174.559 175.510 -0.015 0.000 1.083 345 N CA 0.528 53.569 53.050 -0.015 0.000 0.703 345 N CB -1.429 37.051 38.487 -0.011 0.000 1.005 345 N HN 0.461 nan 8.380 nan 0.000 0.550 346 I N 0.261 120.819 120.570 -0.019 0.000 2.336 346 I HA 0.340 4.511 4.170 0.001 0.000 0.292 346 I C 0.107 176.213 176.117 -0.020 0.000 0.991 346 I CA -0.949 60.340 61.300 -0.019 0.000 1.227 346 I CB 1.253 39.240 38.000 -0.022 0.000 1.366 346 I HN -0.206 nan 8.210 nan 0.000 0.466 347 V N 7.669 127.573 119.914 -0.017 0.000 2.409 347 V HA 0.485 4.605 4.120 0.001 0.000 0.291 347 V C -0.103 175.982 176.094 -0.015 0.000 1.020 347 V CA -0.538 61.752 62.300 -0.016 0.000 0.848 347 V CB 1.585 33.400 31.823 -0.013 0.000 0.990 347 V HN 0.491 nan 8.190 nan 0.000 0.430 348 L N 4.801 126.014 121.223 -0.017 0.000 2.342 348 L HA 0.654 4.995 4.340 0.001 0.000 0.271 348 L C -1.656 175.206 176.870 -0.013 0.000 1.008 348 L CA -1.599 53.232 54.840 -0.015 0.000 0.818 348 L CB 1.393 43.442 42.059 -0.017 0.000 1.296 348 L HN 0.498 nan 8.230 nan 0.000 0.427 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 349 P CB 0.000 31.695 31.700 -0.007 0.000 0.726