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 1jhr_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 XXI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.009 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 5 H N -0.245 118.822 119.070 -0.005 0.000 2.462 5 H HA 0.530 5.087 4.556 0.001 0.000 0.292 5 H C 1.886 177.210 175.328 -0.006 0.000 1.049 5 H CA 2.275 58.321 56.048 -0.004 0.000 1.334 5 H CB -0.455 29.307 29.762 -0.001 0.000 1.404 5 H HN 0.610 nan 8.280 nan 0.000 0.544 6 A N 0.789 123.604 122.820 -0.008 0.000 1.845 6 A HA 0.069 4.390 4.320 0.001 0.000 0.215 6 A C 2.595 180.170 177.584 -0.015 0.000 1.195 6 A CA 1.776 53.807 52.037 -0.010 0.000 0.616 6 A CB -0.897 18.097 19.000 -0.010 0.000 0.832 6 A HN 0.773 nan 8.150 nan 0.000 0.443 7 L N 0.064 121.276 121.223 -0.019 0.000 1.997 7 L HA -0.221 4.119 4.340 0.001 0.000 0.216 7 L C 2.259 179.112 176.870 -0.029 0.000 1.074 7 L CA 2.331 57.154 54.840 -0.028 0.000 0.763 7 L CB -0.564 41.477 42.059 -0.031 0.000 0.890 7 L HN 0.409 nan 8.230 nan 0.000 0.434 8 L N -0.550 120.660 121.223 -0.022 0.000 2.093 8 L HA -0.159 4.182 4.340 0.001 0.000 0.208 8 L C 2.871 179.734 176.870 -0.012 0.000 1.085 8 L CA 1.610 56.440 54.840 -0.018 0.000 0.755 8 L CB -0.811 41.242 42.059 -0.011 0.000 0.904 8 L HN 0.422 nan 8.230 nan 0.000 0.435 9 R N 0.521 121.015 120.500 -0.009 0.000 2.115 9 R HA -0.154 4.186 4.340 0.001 0.000 0.230 9 R C 0.924 177.222 176.300 -0.004 0.000 1.111 9 R CA 1.692 57.789 56.100 -0.004 0.000 0.976 9 R CB -0.135 30.163 30.300 -0.003 0.000 0.870 9 R HN 0.307 nan 8.270 nan 0.000 0.445 10 D N 0.685 121.077 120.400 -0.012 0.000 2.328 10 D HA 0.085 4.726 4.640 0.001 0.000 0.226 10 D C 0.212 176.500 176.300 -0.020 0.000 1.066 10 D CA 0.227 54.218 54.000 -0.014 0.000 0.861 10 D CB 0.038 40.827 40.800 -0.019 0.000 0.912 10 D HN 0.280 nan 8.370 nan 0.000 0.521 11 I N 3.363 123.920 120.570 -0.021 0.000 2.587 11 I HA 0.026 4.196 4.170 0.001 0.000 0.284 11 I C -1.787 174.345 176.117 0.025 0.000 1.134 11 I CA -1.331 59.951 61.300 -0.030 0.000 1.410 11 I CB 0.421 38.408 38.000 -0.022 0.000 1.392 11 I HN -0.220 nan 8.210 nan 0.000 0.545 12 P HA 0.233 nan 4.420 nan 0.000 0.274 12 P C -0.649 176.758 177.300 0.178 0.000 1.231 12 P CA -0.478 62.677 63.100 0.092 0.000 0.790 12 P CB 0.878 32.633 31.700 0.091 0.000 0.951 13 A N 3.749 126.636 122.820 0.113 0.000 2.313 13 A HA 0.571 4.891 4.320 0.001 0.000 0.261 13 A C -2.096 175.534 177.584 0.077 0.000 1.090 13 A CA -1.241 50.849 52.037 0.088 0.000 0.807 13 A CB -1.261 17.764 19.000 0.042 0.000 1.055 13 A HN 0.431 nan 8.150 nan 0.000 0.492 14 P HA 0.159 nan 4.420 nan 0.000 0.274 14 P C -0.931 176.364 177.300 -0.008 0.000 1.231 14 P CA -0.241 62.836 63.100 -0.038 0.000 0.790 14 P CB 0.452 32.073 31.700 -0.130 0.000 0.951 15 D N 1.456 121.854 120.400 -0.003 0.000 2.435 15 D HA 0.204 4.844 4.640 0.001 0.000 0.230 15 D C 1.179 177.475 176.300 -0.006 0.000 1.215 15 D CA -0.172 53.830 54.000 0.003 0.000 0.947 15 D CB 0.320 41.126 40.800 0.011 0.000 1.048 15 D HN 0.263 nan 8.370 nan 0.000 0.512 16 A N 4.209 127.026 122.820 -0.005 0.000 1.972 16 A HA -0.176 4.144 4.320 0.001 0.000 0.219 16 A C 1.947 179.533 177.584 0.002 0.000 1.169 16 A CA 0.968 53.002 52.037 -0.005 0.000 0.635 16 A CB -0.259 18.739 19.000 -0.003 0.000 0.810 16 A HN 0.597 nan 8.150 nan 0.000 0.446 17 E N 0.432 120.635 120.200 0.006 0.000 2.051 17 E HA -0.156 4.195 4.350 0.001 0.000 0.192 17 E C 2.230 178.839 176.600 0.015 0.000 0.991 17 E CA 1.328 57.735 56.400 0.012 0.000 0.799 17 E CB -0.334 29.374 29.700 0.013 0.000 0.748 17 E HN 0.472 nan 8.360 nan 0.000 0.449 18 A N 0.936 123.762 122.820 0.010 0.000 1.902 18 A HA -0.159 4.162 4.320 0.001 0.000 0.217 18 A C 2.359 179.947 177.584 0.007 0.000 1.181 18 A CA 1.820 53.862 52.037 0.008 0.000 0.623 18 A CB -0.542 18.455 19.000 -0.005 0.000 0.818 18 A HN 0.295 nan 8.150 nan 0.000 0.443 19 M N -0.511 119.088 119.600 -0.002 0.000 2.159 19 M HA -0.127 4.354 4.480 0.001 0.000 0.263 19 M C 2.498 178.814 176.300 0.026 0.000 1.063 19 M CA 1.386 56.686 55.300 0.000 0.000 1.110 19 M CB -0.415 32.177 32.600 -0.013 0.000 1.374 19 M HN 0.468 nan 8.290 nan 0.000 0.411 20 A N 0.465 123.301 122.820 0.026 0.000 1.898 20 A HA -0.135 4.186 4.320 0.001 0.000 0.216 20 A C 2.195 179.814 177.584 0.058 0.000 1.181 20 A CA 1.454 53.512 52.037 0.035 0.000 0.620 20 A CB -0.575 18.441 19.000 0.025 0.000 0.819 20 A HN 0.405 nan 8.150 nan 0.000 0.442 21 R N -1.276 119.262 120.500 0.062 0.000 2.096 21 R HA -0.089 4.252 4.340 0.001 0.000 0.235 21 R C 2.309 178.702 176.300 0.155 0.000 1.127 21 R CA 1.713 57.866 56.100 0.088 0.000 0.968 21 R CB -0.631 29.713 30.300 0.073 0.000 0.861 21 R HN 0.510 nan 8.270 nan 0.000 0.440 22 T N 0.568 115.219 114.554 0.163 0.000 2.708 22 T HA -0.198 4.153 4.350 0.001 0.000 0.266 22 T C 1.695 176.569 174.700 0.290 0.000 1.037 22 T CA 1.555 63.836 62.100 0.301 0.000 1.146 22 T CB -0.113 68.821 68.868 0.110 0.000 0.865 22 T HN 0.173 nan 8.240 nan 0.000 0.435 23 Q N 1.174 121.065 119.800 0.152 0.000 2.077 23 Q HA -0.158 4.182 4.340 0.001 0.000 0.206 23 Q C 2.510 178.565 176.000 0.093 0.000 0.989 23 Q CA 2.858 58.726 55.803 0.108 0.000 0.853 23 Q CB -0.890 27.885 28.738 0.062 0.000 0.907 23 Q HN 0.646 nan 8.270 nan 0.000 0.418 24 Q N 0.098 119.952 119.800 0.089 0.000 2.096 24 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 24 Q C 2.092 178.123 176.000 0.051 0.000 0.982 24 Q CA 1.946 57.785 55.803 0.060 0.000 0.850 24 Q CB -1.450 27.323 28.738 0.059 0.000 0.901 24 Q HN 0.818 nan 8.270 nan 0.000 0.422 25 H N -0.292 118.771 119.070 -0.011 0.000 2.353 25 H HA -0.028 4.529 4.556 0.001 0.000 0.300 25 H C 2.177 177.415 175.328 -0.151 0.000 1.090 25 H CA 1.679 57.656 56.048 -0.119 0.000 1.327 25 H CB -0.010 29.617 29.762 -0.224 0.000 1.383 25 H HN 0.525 nan 8.280 nan 0.000 0.508 26 I N 0.950 121.483 120.570 -0.062 0.000 2.226 26 I HA -0.261 3.910 4.170 0.001 0.000 0.245 26 I C 2.025 178.071 176.117 -0.119 0.000 1.100 26 I CA 1.365 62.613 61.300 -0.088 0.000 1.374 26 I CB -0.227 37.827 38.000 0.089 0.000 1.057 26 I HN 0.194 nan 8.210 nan 0.000 0.413 27 D N 0.718 121.076 120.400 -0.070 0.000 2.218 27 D HA -0.114 4.526 4.640 0.001 0.000 0.204 27 D C 2.085 178.326 176.300 -0.098 0.000 0.976 27 D CA 1.359 55.322 54.000 -0.061 0.000 0.853 27 D CB -0.353 40.431 40.800 -0.027 0.000 0.939 27 D HN 0.401 nan 8.370 nan 0.000 0.481 28 G N -0.213 108.493 108.800 -0.157 0.000 2.920 28 G HA2 0.124 4.085 3.960 0.001 0.000 0.208 28 G HA3 0.124 4.085 3.960 0.001 0.000 0.208 28 G C 0.717 175.490 174.900 -0.211 0.000 1.159 28 G CA -0.188 44.811 45.100 -0.169 0.000 0.784 28 G HN 0.166 nan 8.290 nan 0.000 0.535 29 L N -0.109 120.968 121.223 -0.243 0.000 2.472 29 L HA 0.222 4.563 4.340 0.001 0.000 0.260 29 L C 0.768 177.562 176.870 -0.126 0.000 1.209 29 L CA -1.123 53.584 54.840 -0.221 0.000 0.817 29 L CB 0.656 42.575 42.059 -0.233 0.000 1.106 29 L HN -0.112 nan 8.230 nan 0.000 0.479 30 L N 2.961 124.123 121.223 -0.101 0.000 2.679 30 L HA 0.056 4.397 4.340 0.001 0.000 0.241 30 L C 0.100 176.940 176.870 -0.050 0.000 1.441 30 L CA 0.861 55.662 54.840 -0.065 0.000 1.181 30 L CB -2.006 40.021 42.059 -0.053 0.000 1.451 30 L HN 0.625 nan 8.230 nan 0.000 0.446 31 K N 0.471 120.841 120.400 -0.049 0.000 2.642 31 K HA 0.574 4.895 4.320 0.001 0.000 0.290 31 K C -3.108 173.473 176.600 -0.032 0.000 1.006 31 K CA -1.648 54.618 56.287 -0.035 0.000 0.869 31 K CB 0.622 33.103 32.500 -0.032 0.000 1.499 31 K HN -0.271 nan 8.250 nan 0.000 0.403 32 P HA 0.199 nan 4.420 nan 0.000 0.268 32 P C -2.526 174.763 177.300 -0.019 0.000 1.204 32 P CA -0.995 62.093 63.100 -0.019 0.000 0.768 32 P CB -0.265 31.427 31.700 -0.013 0.000 0.842 33 P HA 0.019 nan 4.420 nan 0.000 0.264 33 P C 1.097 178.392 177.300 -0.008 0.000 1.193 33 P CA 1.144 64.234 63.100 -0.017 0.000 0.763 33 P CB 0.074 31.764 31.700 -0.016 0.000 0.810 34 G N 2.801 111.599 108.800 -0.004 0.000 2.189 34 G HA2 -0.337 3.624 3.960 0.001 0.000 0.267 34 G HA3 -0.337 3.624 3.960 0.001 0.000 0.267 34 G C 1.229 176.133 174.900 0.006 0.000 0.975 34 G CA 0.683 45.786 45.100 0.005 0.000 0.644 34 G HN 0.604 nan 8.290 nan 0.000 0.537 35 S N -0.580 115.121 115.700 0.000 0.000 2.442 35 S HA 0.133 4.604 4.470 0.001 0.000 0.236 35 S C 1.931 176.534 174.600 0.006 0.000 1.007 35 S CA 1.278 59.479 58.200 0.001 0.000 0.965 35 S CB -0.128 63.070 63.200 -0.004 0.000 0.773 35 S HN 0.536 nan 8.310 nan 0.000 0.504 36 L N 1.539 122.767 121.223 0.008 0.000 2.629 36 L HA 0.295 4.636 4.340 0.001 0.000 0.230 36 L C 1.951 178.834 176.870 0.022 0.000 1.151 36 L CA -0.000 54.848 54.840 0.013 0.000 0.924 36 L CB -1.130 40.937 42.059 0.012 0.000 1.137 36 L HN 0.563 nan 8.230 nan 0.000 0.457 37 G N 1.203 110.019 108.800 0.026 0.000 2.698 37 G HA2 -0.473 3.487 3.960 0.001 0.000 0.346 37 G HA3 -0.473 3.487 3.960 0.001 0.000 0.346 37 G C 1.029 175.961 174.900 0.053 0.000 1.287 37 G CA 1.023 46.145 45.100 0.038 0.000 0.990 37 G HN 0.368 nan 8.290 nan 0.000 0.545 38 R N -0.627 119.919 120.500 0.077 0.000 2.200 38 R HA 0.071 4.412 4.340 0.001 0.000 0.234 38 R C 2.676 179.019 176.300 0.072 0.000 1.127 38 R CA 1.337 57.510 56.100 0.122 0.000 0.989 38 R CB -0.418 30.023 30.300 0.235 0.000 0.869 38 R HN 0.352 nan 8.270 nan 0.000 0.459 39 L N 0.863 122.099 121.223 0.021 0.000 2.093 39 L HA -0.118 4.222 4.340 0.001 0.000 0.208 39 L C 1.579 178.462 176.870 0.021 0.000 1.085 39 L CA 1.757 56.589 54.840 -0.014 0.000 0.755 39 L CB -0.243 41.809 42.059 -0.011 0.000 0.904 39 L HN 0.186 nan 8.230 nan 0.000 0.435 40 E N -1.619 118.604 120.200 0.040 0.000 2.047 40 E HA -0.174 4.177 4.350 0.001 0.000 0.191 40 E C 1.933 178.565 176.600 0.053 0.000 0.987 40 E CA 1.656 58.090 56.400 0.055 0.000 0.799 40 E CB -0.289 29.440 29.700 0.049 0.000 0.752 40 E HN 0.426 nan 8.360 nan 0.000 0.449 41 T N 2.025 116.610 114.554 0.053 0.000 2.720 41 T HA -0.159 4.192 4.350 0.001 0.000 0.268 41 T C 1.856 176.585 174.700 0.048 0.000 1.037 41 T CA 0.950 63.081 62.100 0.052 0.000 1.144 41 T CB -0.248 68.661 68.868 0.069 0.000 0.864 41 T HN 0.021 nan 8.240 nan 0.000 0.444 42 L N 1.565 122.823 121.223 0.058 0.000 2.046 42 L HA 0.093 4.433 4.340 0.001 0.000 0.208 42 L C 2.610 179.480 176.870 -0.000 0.000 1.077 42 L CA 1.914 56.781 54.840 0.046 0.000 0.747 42 L CB -1.188 40.879 42.059 0.013 0.000 0.896 42 L HN 0.220 nan 8.230 nan 0.000 0.432 43 A N -1.132 121.683 122.820 -0.008 0.000 1.908 43 A HA -0.161 4.160 4.320 0.001 0.000 0.218 43 A C 2.274 179.797 177.584 -0.101 0.000 1.181 43 A CA 2.064 54.065 52.037 -0.060 0.000 0.627 43 A CB -1.112 17.888 19.000 -0.001 0.000 0.818 43 A HN 0.325 nan 8.150 nan 0.000 0.445 44 V N 0.006 119.900 119.914 -0.033 0.000 2.427 44 V HA -0.297 3.823 4.120 0.001 0.000 0.248 44 V C 2.707 178.768 176.094 -0.054 0.000 1.051 44 V CA 2.230 64.509 62.300 -0.034 0.000 1.048 44 V CB -0.771 31.058 31.823 0.010 0.000 0.666 44 V HN 0.799 nan 8.190 nan 0.000 0.456 45 Q N -0.151 119.626 119.800 -0.039 0.000 2.061 45 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 45 Q C 2.273 178.233 176.000 -0.067 0.000 0.984 45 Q CA 1.944 57.716 55.803 -0.051 0.000 0.846 45 Q CB -0.183 28.541 28.738 -0.023 0.000 0.902 45 Q HN 0.605 nan 8.270 nan 0.000 0.421 46 L N 0.319 121.506 121.223 -0.060 0.000 2.046 46 L HA -0.170 4.171 4.340 0.001 0.000 0.208 46 L C 2.615 179.437 176.870 -0.081 0.000 1.077 46 L CA 1.005 55.811 54.840 -0.057 0.000 0.747 46 L CB -0.635 41.384 42.059 -0.066 0.000 0.896 46 L HN 0.315 nan 8.230 nan 0.000 0.432 47 A N 0.209 122.949 122.820 -0.133 0.000 2.024 47 A HA -0.130 4.190 4.320 0.001 0.000 0.220 47 A C 2.278 179.819 177.584 -0.072 0.000 1.164 47 A CA 1.673 53.626 52.037 -0.140 0.000 0.643 47 A CB -1.025 17.861 19.000 -0.189 0.000 0.806 47 A HN 0.465 nan 8.150 nan 0.000 0.451 48 G N -1.256 107.505 108.800 -0.066 0.000 2.813 48 G HA2 0.222 4.182 3.960 0.001 0.000 0.209 48 G HA3 0.222 4.182 3.960 0.001 0.000 0.209 48 G C 0.652 175.534 174.900 -0.029 0.000 1.150 48 G CA -0.181 44.887 45.100 -0.052 0.000 0.785 48 G HN 0.478 nan 8.290 nan 0.000 0.535 49 M N 1.454 121.053 119.600 -0.002 0.000 2.220 49 M HA 0.184 4.664 4.480 0.001 0.000 0.343 49 M C -1.536 174.843 176.300 0.131 0.000 1.470 49 M CA -1.644 53.733 55.300 0.127 0.000 1.161 49 M CB 1.660 34.366 32.600 0.177 0.000 1.737 49 M HN -0.136 nan 8.290 nan 0.000 0.464 50 P HA -0.143 nan 4.420 nan 0.000 0.216 50 P C 1.353 178.692 177.300 0.065 0.000 1.150 50 P CA 1.351 64.505 63.100 0.091 0.000 0.843 50 P CB -0.061 31.691 31.700 0.086 0.000 0.787 51 G N -0.753 108.093 108.800 0.077 0.000 2.625 51 G HA2 -0.131 3.830 3.960 0.001 0.000 0.214 51 G HA3 -0.131 3.830 3.960 0.001 0.000 0.214 51 G C 1.173 176.096 174.900 0.039 0.000 1.132 51 G CA 0.175 45.305 45.100 0.049 0.000 0.782 51 G HN 0.276 nan 8.290 nan 0.000 0.538 52 L N -0.234 121.014 121.223 0.043 0.000 2.607 52 L HA 0.180 4.520 4.340 0.001 0.000 0.228 52 L C 0.344 177.218 176.870 0.007 0.000 1.123 52 L CA -0.322 54.529 54.840 0.019 0.000 0.890 52 L CB -0.202 41.865 42.059 0.012 0.000 1.103 52 L HN 0.067 nan 8.230 nan 0.000 0.468 53 N N 0.975 119.683 118.700 0.013 0.000 2.738 53 N HA -0.195 4.545 4.740 0.001 0.000 0.249 53 N C 1.057 176.571 175.510 0.006 0.000 1.047 53 N CA 1.000 54.056 53.050 0.009 0.000 0.707 53 N CB -1.738 36.753 38.487 0.006 0.000 0.937 53 N HN 0.567 nan 8.380 nan 0.000 0.545 54 G N -2.036 106.764 108.800 -0.001 0.000 2.168 54 G HA2 -0.299 3.662 3.960 0.001 0.000 0.257 54 G HA3 -0.299 3.662 3.960 0.001 0.000 0.257 54 G C 0.136 175.011 174.900 -0.041 0.000 0.997 54 G CA 1.233 46.326 45.100 -0.011 0.000 0.708 54 G HN 1.023 nan 8.290 nan 0.000 0.520 55 T N -0.206 114.309 114.554 -0.065 0.000 2.889 55 T HA 0.620 4.971 4.350 0.001 0.000 0.315 55 T C -3.110 171.477 174.700 -0.187 0.000 1.291 55 T CA -0.955 61.052 62.100 -0.155 0.000 1.028 55 T CB 2.429 71.321 68.868 0.040 0.000 1.235 55 T HN -0.043 nan 8.240 nan 0.000 0.491 56 P HA 0.279 nan 4.420 nan 0.000 0.276 56 P C -1.218 176.093 177.300 0.018 0.000 1.264 56 P CA 0.076 63.029 63.100 -0.244 0.000 0.769 56 P CB 0.036 31.488 31.700 -0.414 0.000 0.840 57 Q N 1.382 121.189 119.800 0.011 0.000 2.482 57 Q HA 0.708 5.049 4.340 0.001 0.000 0.286 57 Q C -1.902 174.092 176.000 -0.011 0.000 1.007 57 Q CA -1.197 54.619 55.803 0.021 0.000 0.801 57 Q CB 1.552 30.284 28.738 -0.009 0.000 1.455 57 Q HN 0.059 nan 8.270 nan 0.000 0.398 58 V N 1.674 121.576 119.914 -0.021 0.000 2.482 58 V HA 0.616 4.737 4.120 0.001 0.000 0.295 58 V C 0.150 176.215 176.094 -0.049 0.000 1.026 58 V CA 0.152 62.430 62.300 -0.036 0.000 0.856 58 V CB 1.122 32.928 31.823 -0.027 0.000 1.001 58 V HN 0.992 nan 8.190 nan 0.000 0.424 59 G N 3.632 112.394 108.800 -0.064 0.000 3.226 59 G HA2 0.303 4.263 3.960 0.001 0.000 0.190 59 G HA3 0.303 4.263 3.960 0.001 0.000 0.190 59 G C -0.012 174.844 174.900 -0.072 0.000 1.988 59 G CA -0.154 44.907 45.100 -0.064 0.000 0.859 59 G HN 0.556 nan 8.290 nan 0.000 0.631 60 E N 0.663 120.809 120.200 -0.090 0.000 2.319 60 E HA 0.430 4.781 4.350 0.001 0.000 0.268 60 E C -0.801 175.711 176.600 -0.147 0.000 1.050 60 E CA -0.027 56.318 56.400 -0.092 0.000 0.878 60 E CB 1.723 31.381 29.700 -0.071 0.000 1.066 60 E HN 0.219 nan 8.360 nan 0.000 0.406 61 K N 0.320 120.652 120.400 -0.113 0.000 2.324 61 K HA 0.693 5.014 4.320 0.001 0.000 0.253 61 K C -1.053 175.497 176.600 -0.083 0.000 0.932 61 K CA -0.637 55.572 56.287 -0.130 0.000 0.799 61 K CB 2.201 34.663 32.500 -0.064 0.000 1.154 61 K HN 0.524 nan 8.250 nan 0.000 0.425 62 A N 1.835 124.587 122.820 -0.113 0.000 2.422 62 A HA 0.605 4.925 4.320 0.001 0.000 0.302 62 A C -1.280 176.372 177.584 0.113 0.000 1.041 62 A CA -0.709 51.348 52.037 0.033 0.000 0.708 62 A CB 1.381 20.373 19.000 -0.013 0.000 1.257 62 A HN 0.394 nan 8.150 nan 0.000 0.414 63 V N 2.979 122.997 119.914 0.173 0.000 2.357 63 V HA 0.369 4.489 4.120 0.001 0.000 0.284 63 V C -0.894 175.325 176.094 0.209 0.000 1.018 63 V CA -0.382 62.020 62.300 0.170 0.000 0.841 63 V CB 1.060 32.958 31.823 0.126 0.000 0.991 63 V HN 0.698 nan 8.190 nan 0.000 0.437 64 L N 6.349 127.688 121.223 0.194 0.000 2.255 64 L HA 0.466 4.806 4.340 0.001 0.000 0.289 64 L C -0.060 176.885 176.870 0.126 0.000 1.046 64 L CA 0.126 55.076 54.840 0.183 0.000 0.816 64 L CB 1.641 43.795 42.059 0.159 0.000 1.197 64 L HN 0.420 nan 8.230 nan 0.000 0.427 65 V N 4.915 124.898 119.914 0.115 0.000 2.333 65 V HA 0.409 4.529 4.120 0.001 0.000 0.274 65 V C 0.220 176.348 176.094 0.056 0.000 1.028 65 V CA -0.666 61.681 62.300 0.080 0.000 0.851 65 V CB 1.209 33.076 31.823 0.074 0.000 1.000 65 V HN 0.561 nan 8.190 nan 0.000 0.456 66 M N 4.549 124.178 119.600 0.049 0.000 2.084 66 M HA 0.370 4.851 4.480 0.001 0.000 0.351 66 M C -0.519 175.811 176.300 0.050 0.000 1.240 66 M CA -0.010 55.312 55.300 0.037 0.000 1.083 66 M CB 0.520 33.143 32.600 0.039 0.000 1.593 66 M HN 0.529 nan 8.290 nan 0.000 0.463 67 C N 3.025 122.347 119.300 0.036 0.000 2.355 67 C HA 1.003 5.464 4.460 0.001 0.000 0.332 67 C C 0.429 175.445 174.990 0.044 0.000 1.255 67 C CA -0.636 58.409 59.018 0.044 0.000 1.792 67 C CB 0.689 28.445 27.740 0.027 0.000 2.300 67 C HN 0.986 nan 8.230 nan 0.000 0.515 68 A N 2.373 125.226 122.820 0.056 0.000 2.597 68 A HA 0.711 5.031 4.320 0.001 0.000 0.292 68 A C -1.790 175.768 177.584 -0.044 0.000 1.057 68 A CA -0.469 51.581 52.037 0.021 0.000 0.674 68 A CB 0.968 19.999 19.000 0.052 0.000 1.278 68 A HN 0.755 nan 8.150 nan 0.000 0.416 69 D N 0.695 121.033 120.400 -0.103 0.000 2.268 69 D HA 0.535 5.175 4.640 0.001 0.000 0.249 69 D C -0.903 175.207 176.300 -0.317 0.000 1.008 69 D CA 0.070 54.021 54.000 -0.081 0.000 0.939 69 D CB 0.969 41.743 40.800 -0.044 0.000 1.170 69 D HN 0.549 nan 8.370 nan 0.000 0.468 70 H N -0.440 118.635 119.070 0.008 0.000 2.589 70 H HA 0.247 4.804 4.556 0.001 0.000 0.351 70 H C 0.925 176.283 175.328 0.050 0.000 1.074 70 H CA -0.640 55.405 56.048 -0.005 0.000 1.203 70 H CB 2.192 31.968 29.762 0.023 0.000 1.558 70 H HN 0.579 nan 8.280 nan 0.000 0.522 71 G N 1.566 110.425 108.800 0.098 0.000 2.448 71 G HA2 -0.206 3.755 3.960 0.001 0.000 0.219 71 G HA3 -0.206 3.755 3.960 0.001 0.000 0.219 71 G C 1.468 176.463 174.900 0.159 0.000 1.127 71 G CA 0.623 45.788 45.100 0.109 0.000 0.766 71 G HN 0.461 nan 8.290 nan 0.000 0.552 72 V N -0.097 119.906 119.914 0.149 0.000 2.982 72 V HA -0.107 4.014 4.120 0.001 0.000 0.265 72 V C 2.088 178.263 176.094 0.134 0.000 1.122 72 V CA 1.703 64.067 62.300 0.106 0.000 1.143 72 V CB -0.394 31.462 31.823 0.055 0.000 0.726 72 V HN 0.654 nan 8.190 nan 0.000 0.507 73 W N 0.889 122.208 121.300 0.032 0.000 2.350 73 W HA -0.187 4.474 4.660 0.001 0.000 0.289 73 W C 1.847 178.373 176.519 0.012 0.000 1.215 73 W CA 1.649 59.007 57.345 0.022 0.000 1.236 73 W CB -0.027 29.457 29.460 0.040 0.000 1.130 73 W HN 0.347 nan 8.180 nan 0.000 0.541 74 D N 0.301 120.859 120.400 0.263 0.000 2.351 74 D HA -0.143 4.497 4.640 0.001 0.000 0.216 74 D C 1.400 177.670 176.300 -0.051 0.000 0.968 74 D CA 1.033 55.115 54.000 0.137 0.000 0.899 74 D CB -0.254 40.646 40.800 0.167 0.000 0.907 74 D HN 0.358 nan 8.370 nan 0.000 0.514 75 E N -0.186 119.958 120.200 -0.092 0.000 2.465 75 E HA 0.140 4.490 4.350 0.001 0.000 0.191 75 E C 1.289 177.781 176.600 -0.180 0.000 1.053 75 E CA 0.091 56.428 56.400 -0.106 0.000 0.869 75 E CB 0.293 29.954 29.700 -0.065 0.000 0.977 75 E HN 0.250 nan 8.360 nan 0.000 0.483 76 G N 1.692 110.298 108.800 -0.323 0.000 2.176 76 G HA2 -0.321 3.639 3.960 0.001 0.000 0.252 76 G HA3 -0.321 3.639 3.960 0.001 0.000 0.252 76 G C 1.026 175.747 174.900 -0.300 0.000 1.024 76 G CA 0.563 45.446 45.100 -0.362 0.000 0.755 76 G HN 0.343 nan 8.290 nan 0.000 0.507 77 V N -3.731 116.006 119.914 -0.294 0.000 3.541 77 V HA 0.725 4.846 4.120 0.001 0.000 0.267 77 V C 1.059 177.042 176.094 -0.186 0.000 1.213 77 V CA 1.172 63.358 62.300 -0.191 0.000 1.149 77 V CB 0.119 31.866 31.823 -0.126 0.000 0.822 77 V HN 1.849 nan 8.190 nan 0.000 0.462 78 A N 0.232 122.873 122.820 -0.298 0.000 2.393 78 A HA 0.708 5.029 4.320 0.001 0.000 0.306 78 A C 0.441 177.938 177.584 -0.145 0.000 1.050 78 A CA 0.162 52.103 52.037 -0.160 0.000 0.724 78 A CB 2.110 21.114 19.000 0.006 0.000 1.248 78 A HN 0.888 nan 8.150 nan 0.000 0.424 79 V N -0.148 119.753 119.914 -0.021 0.000 3.052 79 V HA 0.095 4.216 4.120 0.001 0.000 0.254 79 V C 0.776 176.941 176.094 0.120 0.000 1.100 79 V CA 1.160 63.470 62.300 0.016 0.000 1.112 79 V CB -0.783 31.043 31.823 0.005 0.000 0.738 79 V HN 0.567 nan 8.190 nan 0.000 0.469 80 S N 2.997 118.805 115.700 0.181 0.000 2.549 80 S HA 0.420 4.891 4.470 0.001 0.000 0.279 80 S C -2.288 172.540 174.600 0.380 0.000 1.321 80 S CA -0.520 57.809 58.200 0.216 0.000 1.054 80 S CB 0.606 63.906 63.200 0.166 0.000 0.899 80 S HN 0.404 nan 8.310 nan 0.000 0.497 81 P HA 0.156 nan 4.420 nan 0.000 0.272 81 P C 0.815 178.076 177.300 -0.066 0.000 1.223 81 P CA -0.434 62.798 63.100 0.221 0.000 0.784 81 P CB 0.552 32.309 31.700 0.094 0.000 0.923 82 K N 1.588 121.631 120.400 -0.595 0.000 2.074 82 K HA -0.188 4.132 4.320 0.001 0.000 0.209 82 K C 1.747 178.146 176.600 -0.334 0.000 1.048 82 K CA 1.923 57.742 56.287 -0.781 0.000 0.926 82 K CB -0.657 31.160 32.500 -1.139 0.000 0.713 82 K HN 0.505 nan 8.250 nan 0.000 0.444 83 I N -1.608 118.824 120.570 -0.230 0.000 2.657 83 I HA -0.182 3.988 4.170 0.001 0.000 0.261 83 I C 1.751 177.826 176.117 -0.071 0.000 1.212 83 I CA 0.977 62.201 61.300 -0.126 0.000 1.453 83 I CB -0.492 37.453 38.000 -0.091 0.000 1.092 83 I HN -0.220 nan 8.210 nan 0.000 0.452 84 V N 1.619 121.502 119.914 -0.052 0.000 2.453 84 V HA -0.299 3.822 4.120 0.001 0.000 0.252 84 V C 2.617 178.706 176.094 -0.007 0.000 1.068 84 V CA 2.597 64.890 62.300 -0.011 0.000 1.070 84 V CB -1.542 30.295 31.823 0.023 0.000 0.664 84 V HN 0.624 nan 8.190 nan 0.000 0.461 85 T N 0.527 115.069 114.554 -0.020 0.000 2.708 85 T HA -0.191 4.159 4.350 0.001 0.000 0.266 85 T C 2.099 176.794 174.700 -0.008 0.000 1.037 85 T CA 1.716 63.815 62.100 -0.001 0.000 1.146 85 T CB -0.472 68.397 68.868 0.001 0.000 0.865 85 T HN 0.597 nan 8.240 nan 0.000 0.435 86 A N 1.114 123.917 122.820 -0.027 0.000 1.902 86 A HA -0.001 4.320 4.320 0.001 0.000 0.217 86 A C 2.341 179.915 177.584 -0.016 0.000 1.181 86 A CA 1.151 53.173 52.037 -0.025 0.000 0.623 86 A CB -0.804 18.173 19.000 -0.038 0.000 0.818 86 A HN 0.511 nan 8.150 nan 0.000 0.443 87 I N -0.673 119.888 120.570 -0.016 0.000 2.142 87 I HA -0.278 3.892 4.170 0.001 0.000 0.240 87 I C 2.741 178.857 176.117 -0.001 0.000 1.078 87 I CA 1.332 62.627 61.300 -0.008 0.000 1.343 87 I CB -0.434 37.562 38.000 -0.007 0.000 1.046 87 I HN 0.356 nan 8.210 nan 0.000 0.405 88 Q N 0.515 120.318 119.800 0.005 0.000 2.167 88 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 88 Q C 2.397 178.403 176.000 0.011 0.000 0.970 88 Q CA 1.695 57.505 55.803 0.012 0.000 0.855 88 Q CB -0.324 28.426 28.738 0.020 0.000 0.911 88 Q HN 0.567 nan 8.270 nan 0.000 0.438 89 A N 0.850 123.675 122.820 0.008 0.000 1.933 89 A HA -0.065 4.255 4.320 0.001 0.000 0.218 89 A C 2.300 179.885 177.584 0.002 0.000 1.175 89 A CA 1.727 53.768 52.037 0.007 0.000 0.628 89 A CB -0.535 18.467 19.000 0.003 0.000 0.814 89 A HN 0.357 nan 8.150 nan 0.000 0.444 90 A N 0.294 123.112 122.820 -0.002 0.000 1.898 90 A HA -0.173 4.148 4.320 0.001 0.000 0.216 90 A C 1.883 179.466 177.584 -0.001 0.000 1.181 90 A CA 1.657 53.691 52.037 -0.004 0.000 0.620 90 A CB -0.611 18.386 19.000 -0.007 0.000 0.819 90 A HN 0.520 nan 8.150 nan 0.000 0.442 91 N N -0.084 118.617 118.700 0.002 0.000 2.205 91 N HA -0.133 4.607 4.740 0.001 0.000 0.186 91 N C 1.607 177.120 175.510 0.005 0.000 1.015 91 N CA 1.435 54.488 53.050 0.004 0.000 0.862 91 N CB -0.404 38.087 38.487 0.007 0.000 0.986 91 N HN 0.422 nan 8.380 nan 0.000 0.429 92 M N 0.362 119.967 119.600 0.008 0.000 2.279 92 M HA -0.084 4.396 4.480 0.001 0.000 0.264 92 M C 1.871 178.172 176.300 0.002 0.000 1.062 92 M CA 1.312 56.618 55.300 0.010 0.000 1.099 92 M CB -1.324 31.285 32.600 0.015 0.000 1.394 92 M HN 0.257 nan 8.290 nan 0.000 0.426 93 T N -1.707 112.846 114.554 -0.002 0.000 3.085 93 T HA -0.021 4.330 4.350 0.001 0.000 0.263 93 T C 1.525 176.220 174.700 -0.008 0.000 1.127 93 T CA 0.426 62.521 62.100 -0.009 0.000 1.103 93 T CB -0.205 68.657 68.868 -0.011 0.000 0.921 93 T HN 0.495 nan 8.240 nan 0.000 0.510 94 R N 0.724 121.222 120.500 -0.004 0.000 2.362 94 R HA 0.423 4.764 4.340 0.001 0.000 0.227 94 R C 1.661 177.961 176.300 -0.001 0.000 0.905 94 R CA 0.244 56.343 56.100 -0.003 0.000 1.067 94 R CB -0.073 30.226 30.300 -0.001 0.000 1.078 94 R HN 0.434 nan 8.270 nan 0.000 0.516 95 G N 2.014 110.814 108.800 0.001 0.000 2.160 95 G HA2 -0.324 3.637 3.960 0.001 0.000 0.251 95 G HA3 -0.324 3.637 3.960 0.001 0.000 0.251 95 G C 0.751 175.654 174.900 0.006 0.000 1.008 95 G CA 0.931 46.033 45.100 0.003 0.000 0.724 95 G HN 0.472 nan 8.290 nan 0.000 0.514 96 T N -2.271 112.287 114.554 0.007 0.000 3.040 96 T HA 0.366 4.717 4.350 0.001 0.000 0.250 96 T C 1.392 176.098 174.700 0.010 0.000 1.058 96 T CA 1.174 63.278 62.100 0.008 0.000 0.988 96 T CB 0.305 69.177 68.868 0.007 0.000 0.993 96 T HN 1.237 nan 8.240 nan 0.000 0.519 97 T N -1.063 113.499 114.554 0.012 0.000 2.816 97 T HA 0.546 4.896 4.350 0.001 0.000 0.282 97 T C 1.804 176.513 174.700 0.015 0.000 0.993 97 T CA -0.069 62.040 62.100 0.015 0.000 0.994 97 T CB 0.987 69.866 68.868 0.019 0.000 1.025 97 T HN 0.099 nan 8.240 nan 0.000 0.529 98 G N 0.044 108.853 108.800 0.016 0.000 2.446 98 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 98 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 98 G C 1.528 176.437 174.900 0.014 0.000 1.168 98 G CA 1.266 46.373 45.100 0.013 0.000 0.771 98 G HN 0.922 nan 8.290 nan 0.000 0.551 99 V N -0.448 119.477 119.914 0.020 0.000 2.343 99 V HA -0.199 3.921 4.120 0.001 0.000 0.247 99 V C 2.834 178.944 176.094 0.026 0.000 1.051 99 V CA 1.545 63.861 62.300 0.025 0.000 1.036 99 V CB -1.551 30.294 31.823 0.037 0.000 0.654 99 V HN 0.409 nan 8.190 nan 0.000 0.451 100 C N 0.218 119.532 119.300 0.024 0.000 2.393 100 C HA -0.131 4.330 4.460 0.001 0.000 0.276 100 C C 2.919 177.919 174.990 0.017 0.000 1.215 100 C CA 1.378 60.408 59.018 0.021 0.000 1.743 100 C CB -1.072 26.677 27.740 0.015 0.000 2.044 100 C HN 0.488 nan 8.230 nan 0.000 0.464 101 V N 0.783 120.706 119.914 0.014 0.000 2.343 101 V HA -0.202 3.918 4.120 0.001 0.000 0.247 101 V C 2.269 178.370 176.094 0.013 0.000 1.051 101 V CA 1.831 64.138 62.300 0.012 0.000 1.036 101 V CB -0.560 31.269 31.823 0.010 0.000 0.654 101 V HN 0.560 nan 8.190 nan 0.000 0.451 102 L N -0.238 120.993 121.223 0.014 0.000 2.156 102 L HA -0.049 4.292 4.340 0.001 0.000 0.208 102 L C 2.697 179.578 176.870 0.019 0.000 1.095 102 L CA 1.250 56.099 54.840 0.014 0.000 0.770 102 L CB -0.767 41.297 42.059 0.010 0.000 0.914 102 L HN 0.348 nan 8.230 nan 0.000 0.439 103 A N 0.352 123.186 122.820 0.024 0.000 1.898 103 A HA -0.131 4.189 4.320 0.001 0.000 0.216 103 A C 2.560 180.157 177.584 0.022 0.000 1.181 103 A CA 1.597 53.651 52.037 0.029 0.000 0.620 103 A CB -0.630 18.393 19.000 0.039 0.000 0.819 103 A HN 0.366 nan 8.150 nan 0.000 0.442 104 A N -0.975 121.856 122.820 0.017 0.000 1.940 104 A HA -0.229 4.092 4.320 0.001 0.000 0.219 104 A C 2.130 179.721 177.584 0.011 0.000 1.176 104 A CA 2.150 54.194 52.037 0.012 0.000 0.631 104 A CB -0.523 18.483 19.000 0.010 0.000 0.814 104 A HN 0.526 nan 8.150 nan 0.000 0.446 105 Q N -0.394 119.413 119.800 0.012 0.000 2.170 105 Q HA 0.009 4.350 4.340 0.001 0.000 0.203 105 Q C 1.769 177.776 176.000 0.011 0.000 0.976 105 Q CA 1.801 57.610 55.803 0.011 0.000 0.858 105 Q CB -0.453 28.293 28.738 0.012 0.000 0.907 105 Q HN 0.591 nan 8.270 nan 0.000 0.433 106 A N -1.349 121.479 122.820 0.013 0.000 2.275 106 A HA 0.442 4.763 4.320 0.001 0.000 0.212 106 A C 1.332 178.921 177.584 0.008 0.000 1.201 106 A CA 0.570 52.614 52.037 0.012 0.000 0.843 106 A CB -0.423 18.587 19.000 0.017 0.000 0.873 106 A HN 0.535 nan 8.150 nan 0.000 0.492 107 G N -1.434 107.370 108.800 0.008 0.000 2.176 107 G HA2 0.109 4.070 3.960 0.001 0.000 0.252 107 G HA3 0.109 4.070 3.960 0.001 0.000 0.252 107 G C 0.272 175.175 174.900 0.005 0.000 1.024 107 G CA 0.474 45.577 45.100 0.004 0.000 0.755 107 G HN 1.563 nan 8.290 nan 0.000 0.507 108 A N -1.040 121.788 122.820 0.013 0.000 2.320 108 A HA 1.023 5.344 4.320 0.001 0.000 0.334 108 A C 0.269 177.877 177.584 0.040 0.000 1.147 108 A CA 0.670 52.720 52.037 0.021 0.000 0.820 108 A CB 1.147 20.163 19.000 0.027 0.000 1.218 108 A HN 1.710 nan 8.150 nan 0.000 0.482 109 K N 0.599 121.039 120.400 0.067 0.000 2.138 109 K HA 0.649 4.969 4.320 0.001 0.000 0.263 109 K C -0.729 175.963 176.600 0.152 0.000 0.965 109 K CA -0.538 55.799 56.287 0.082 0.000 0.868 109 K CB 1.277 33.824 32.500 0.079 0.000 1.083 109 K HN 0.880 nan 8.250 nan 0.000 0.443 110 V N 4.273 124.237 119.914 0.084 0.000 2.407 110 V HA 0.268 4.388 4.120 0.001 0.000 0.278 110 V C -0.152 175.986 176.094 0.074 0.000 1.037 110 V CA -0.694 61.676 62.300 0.116 0.000 0.900 110 V CB 0.670 32.530 31.823 0.062 0.000 0.983 110 V HN 0.886 nan 8.190 nan 0.000 0.459 111 H N 3.592 122.720 119.070 0.097 0.000 2.541 111 H HA 0.403 4.960 4.556 0.001 0.000 0.316 111 H C -0.792 174.581 175.328 0.075 0.000 1.043 111 H CA -0.538 55.580 56.048 0.116 0.000 1.232 111 H CB 2.008 31.897 29.762 0.212 0.000 1.406 111 H HN 0.412 nan 8.280 nan 0.000 0.469 112 V N 6.459 126.435 119.914 0.103 0.000 2.383 112 V HA 0.209 4.330 4.120 0.001 0.000 0.275 112 V C 0.318 176.423 176.094 0.019 0.000 1.036 112 V CA -0.412 61.921 62.300 0.054 0.000 0.889 112 V CB 0.686 32.522 31.823 0.022 0.000 0.985 112 V HN 0.523 nan 8.190 nan 0.000 0.459 113 I N 3.917 124.485 120.570 -0.003 0.000 2.418 113 I HA 0.371 4.542 4.170 0.001 0.000 0.287 113 I C -0.340 175.745 176.117 -0.054 0.000 1.008 113 I CA -0.270 60.988 61.300 -0.069 0.000 1.104 113 I CB 1.855 39.772 38.000 -0.139 0.000 1.264 113 I HN 0.478 nan 8.210 nan 0.000 0.438 114 D N 5.961 126.320 120.400 -0.068 0.000 2.380 114 D HA 0.218 4.858 4.640 0.001 0.000 0.230 114 D C 0.635 176.884 176.300 -0.084 0.000 1.154 114 D CA -0.242 53.724 54.000 -0.057 0.000 0.859 114 D CB 1.516 42.284 40.800 -0.053 0.000 1.045 114 D HN 0.357 nan 8.370 nan 0.000 0.495 115 V N 1.530 121.405 119.914 -0.065 0.000 3.578 115 V HA 0.572 4.693 4.120 0.001 0.000 0.290 115 V C 0.940 176.938 176.094 -0.160 0.000 1.376 115 V CA 0.383 62.617 62.300 -0.111 0.000 1.083 115 V CB 0.325 32.116 31.823 -0.054 0.000 0.911 115 V HN 0.615 nan 8.190 nan 0.000 0.433 116 G N 0.665 109.434 108.800 -0.052 0.000 4.445 116 G HA2 0.201 4.162 3.960 0.001 0.000 0.228 116 G HA3 0.201 4.162 3.960 0.001 0.000 0.228 116 G C -0.429 174.508 174.900 0.062 0.000 2.381 116 G CA -0.563 44.550 45.100 0.021 0.000 0.984 116 G HN 0.323 nan 8.290 nan 0.000 0.427 117 I N 0.948 121.519 120.570 0.003 0.000 2.588 117 I HA 0.157 4.328 4.170 0.001 0.000 0.283 117 I C 0.137 176.245 176.117 -0.016 0.000 1.119 117 I CA -0.180 61.115 61.300 -0.007 0.000 1.419 117 I CB 1.183 39.173 38.000 -0.017 0.000 1.394 117 I HN 0.064 nan 8.210 nan 0.000 0.562 118 D N 6.365 126.748 120.400 -0.028 0.000 2.631 118 D HA 0.556 5.196 4.640 0.001 0.000 0.227 118 D C -0.485 175.785 176.300 -0.050 0.000 1.146 118 D CA 0.128 54.106 54.000 -0.036 0.000 1.009 118 D CB 0.041 40.812 40.800 -0.048 0.000 1.057 118 D HN 0.634 nan 8.370 nan 0.000 0.509 119 A N 2.018 124.814 122.820 -0.040 0.000 2.511 119 A HA 0.422 4.743 4.320 0.001 0.000 0.293 119 A C -0.586 176.979 177.584 -0.033 0.000 1.098 119 A CA -0.859 51.154 52.037 -0.040 0.000 0.643 119 A CB 0.616 19.591 19.000 -0.042 0.000 1.302 119 A HN 0.240 nan 8.150 nan 0.000 0.446 120 E N 0.981 121.163 120.200 -0.030 0.000 2.404 120 E HA 0.358 4.708 4.350 0.001 0.000 0.261 120 E C -2.138 174.445 176.600 -0.028 0.000 1.074 120 E CA -1.254 55.130 56.400 -0.027 0.000 0.917 120 E CB 0.156 29.843 29.700 -0.023 0.000 0.965 120 E HN 0.359 nan 8.360 nan 0.000 0.433 121 P HA -0.010 nan 4.420 nan 0.000 0.267 121 P C -0.692 176.593 177.300 -0.025 0.000 1.200 121 P CA 0.581 63.663 63.100 -0.029 0.000 0.772 121 P CB 0.360 32.042 31.700 -0.030 0.000 0.855 122 I N 4.451 125.006 120.570 -0.024 0.000 2.321 122 I HA 0.261 4.431 4.170 0.001 0.000 0.291 122 I C -2.015 174.091 176.117 -0.018 0.000 0.998 122 I CA -2.521 58.768 61.300 -0.020 0.000 1.227 122 I CB 1.242 39.231 38.000 -0.018 0.000 1.368 122 I HN 0.166 nan 8.210 nan 0.000 0.466 123 P HA 0.155 nan 4.420 nan 0.000 0.267 123 P C 0.846 178.138 177.300 -0.013 0.000 1.205 123 P CA 0.398 63.490 63.100 -0.014 0.000 0.765 123 P CB 0.830 32.523 31.700 -0.012 0.000 0.828 124 G N 1.148 109.941 108.800 -0.013 0.000 2.232 124 G HA2 -0.192 3.768 3.960 0.001 0.000 0.226 124 G HA3 -0.192 3.768 3.960 0.001 0.000 0.226 124 G C -0.057 174.834 174.900 -0.015 0.000 0.996 124 G CA -0.157 44.935 45.100 -0.013 0.000 0.626 124 G HN 0.554 nan 8.290 nan 0.000 0.509 125 V N 1.899 121.804 119.914 -0.016 0.000 2.509 125 V HA 0.530 4.651 4.120 0.001 0.000 0.284 125 V C 1.149 177.226 176.094 -0.028 0.000 1.047 125 V CA -0.651 61.637 62.300 -0.020 0.000 0.952 125 V CB 1.814 33.624 31.823 -0.022 0.000 0.988 125 V HN 0.285 nan 8.190 nan 0.000 0.469 126 V N 4.550 124.442 119.914 -0.036 0.000 2.529 126 V HA 0.064 4.184 4.120 0.001 0.000 0.292 126 V C 0.582 176.620 176.094 -0.094 0.000 1.028 126 V CA -0.065 62.194 62.300 -0.069 0.000 1.074 126 V CB 0.700 32.444 31.823 -0.132 0.000 0.958 126 V HN 0.883 nan 8.190 nan 0.000 0.481 127 N N 5.952 124.603 118.700 -0.082 0.000 2.437 127 N HA 0.392 5.133 4.740 0.001 0.000 0.243 127 N C -0.186 175.259 175.510 -0.109 0.000 1.041 127 N CA -0.105 52.894 53.050 -0.085 0.000 0.940 127 N CB 0.823 39.274 38.487 -0.060 0.000 1.133 127 N HN 0.671 nan 8.380 nan 0.000 0.506 128 M N 2.877 122.399 119.600 -0.130 0.000 3.017 128 M HA 0.139 4.620 4.480 0.001 0.000 0.423 128 M C -0.184 176.015 176.300 -0.168 0.000 1.395 128 M CA -0.489 54.724 55.300 -0.145 0.000 0.816 128 M CB 0.575 33.073 32.600 -0.169 0.000 1.440 128 M HN 0.318 nan 8.290 nan 0.000 0.506 129 R N -0.288 120.116 120.500 -0.160 0.000 2.484 129 R HA 0.227 4.567 4.340 0.001 0.000 0.293 129 R C 0.397 176.528 176.300 -0.282 0.000 1.023 129 R CA -0.294 55.683 56.100 -0.205 0.000 1.037 129 R CB 0.524 30.736 30.300 -0.147 0.000 0.951 129 R HN 0.018 nan 8.270 nan 0.000 0.418 130 V N 2.237 121.851 119.914 -0.501 0.000 2.379 130 V HA 0.102 4.223 4.120 0.001 0.000 0.243 130 V C 1.066 176.904 176.094 -0.428 0.000 1.035 130 V CA 1.890 63.825 62.300 -0.609 0.000 1.035 130 V CB -0.528 30.572 31.823 -1.205 0.000 0.673 130 V HN 1.009 nan 8.190 nan 0.000 0.457 131 A N -1.276 121.291 122.820 -0.421 0.000 2.536 131 A HA 0.583 4.903 4.320 0.001 0.000 0.293 131 A C -0.653 176.935 177.584 0.006 0.000 1.119 131 A CA -0.720 51.254 52.037 -0.106 0.000 0.654 131 A CB 0.806 19.834 19.000 0.046 0.000 1.291 131 A HN 0.057 nan 8.150 nan 0.000 0.439 132 R N 0.877 121.401 120.500 0.040 0.000 3.268 132 R HA 0.429 4.769 4.340 0.001 0.000 0.217 132 R C 0.499 176.844 176.300 0.076 0.000 1.568 132 R CA 1.126 57.248 56.100 0.037 0.000 1.322 132 R CB -0.438 29.866 30.300 0.007 0.000 1.280 132 R HN 1.895 nan 8.270 nan 0.000 0.667 133 G N 1.044 109.924 108.800 0.133 0.000 2.716 133 G HA2 -0.245 3.715 3.960 0.001 0.000 0.686 133 G HA3 -0.245 3.715 3.960 0.001 0.000 0.686 133 G C 0.112 175.068 174.900 0.094 0.000 1.337 133 G CA -0.556 44.588 45.100 0.072 0.000 0.829 133 G HN 0.708 nan 8.290 nan 0.000 0.599 134 C N 1.030 120.174 119.300 -0.260 0.000 2.347 134 C HA 0.988 5.448 4.460 0.001 0.000 0.366 134 C C 1.595 176.475 174.990 -0.183 0.000 1.241 134 C CA 0.077 58.802 59.018 -0.489 0.000 2.360 134 C CB 0.849 27.887 27.740 -1.170 0.000 2.290 134 C HN 2.293 nan 8.230 nan 0.000 0.587 135 G N 1.018 109.739 108.800 -0.132 0.000 2.614 135 G HA2 0.238 4.199 3.960 0.001 0.000 0.239 135 G HA3 0.238 4.199 3.960 0.001 0.000 0.239 135 G C -0.026 174.851 174.900 -0.038 0.000 1.240 135 G CA -0.174 44.897 45.100 -0.048 0.000 0.842 135 G HN 1.015 nan 8.290 nan 0.000 0.584 136 N N 0.909 119.609 118.700 -0.000 0.000 2.399 136 N HA 0.009 4.750 4.740 0.001 0.000 0.259 136 N C 1.797 177.308 175.510 0.002 0.000 1.160 136 N CA -0.628 52.433 53.050 0.018 0.000 0.946 136 N CB 0.425 38.931 38.487 0.032 0.000 1.156 136 N HN 0.479 nan 8.380 nan 0.000 0.489 137 I N 1.243 121.812 120.570 -0.001 0.000 2.700 137 I HA -0.097 4.073 4.170 0.001 0.000 0.261 137 I C 1.489 177.599 176.117 -0.012 0.000 1.219 137 I CA 0.976 62.268 61.300 -0.013 0.000 1.463 137 I CB -0.239 37.752 38.000 -0.016 0.000 1.092 137 I HN 0.375 nan 8.210 nan 0.000 0.452 138 A N 1.561 124.377 122.820 -0.007 0.000 2.121 138 A HA 0.017 4.337 4.320 0.001 0.000 0.218 138 A C 2.164 179.742 177.584 -0.010 0.000 1.154 138 A CA 1.695 53.726 52.037 -0.011 0.000 0.679 138 A CB -0.534 18.460 19.000 -0.011 0.000 0.795 138 A HN 0.596 nan 8.150 nan 0.000 0.458 139 V N -5.516 114.394 119.914 -0.006 0.000 3.432 139 V HA 0.658 4.779 4.120 0.001 0.000 0.298 139 V C 0.574 176.664 176.094 -0.006 0.000 1.464 139 V CA 0.501 62.798 62.300 -0.005 0.000 1.046 139 V CB -0.338 31.485 31.823 0.000 0.000 0.887 139 V HN 0.963 nan 8.190 nan 0.000 0.441 140 G N 0.467 109.262 108.800 -0.009 0.000 2.321 140 G HA2 0.452 4.413 3.960 0.001 0.000 0.296 140 G HA3 0.452 4.413 3.960 0.001 0.000 0.296 140 G C -3.567 171.324 174.900 -0.015 0.000 1.287 140 G CA -0.261 44.834 45.100 -0.010 0.000 0.846 140 G HN 0.084 nan 8.290 nan 0.000 0.508 141 P HA 0.403 nan 4.420 nan 0.000 0.274 141 P C 0.797 178.077 177.300 -0.033 0.000 1.231 141 P CA 0.635 63.722 63.100 -0.021 0.000 0.790 141 P CB 1.623 33.316 31.700 -0.011 0.000 0.951 142 A N 3.355 126.141 122.820 -0.056 0.000 1.930 142 A HA 0.032 4.352 4.320 0.001 0.000 0.217 142 A C 1.305 178.819 177.584 -0.116 0.000 1.175 142 A CA 1.745 53.709 52.037 -0.121 0.000 0.627 142 A CB -0.727 18.177 19.000 -0.160 0.000 0.815 142 A HN 0.765 nan 8.150 nan 0.000 0.443 143 M N -3.542 116.042 119.600 -0.028 0.000 3.472 143 M HA 0.455 4.936 4.480 0.001 0.000 0.293 143 M C -0.526 175.809 176.300 0.057 0.000 1.316 143 M CA -0.339 54.998 55.300 0.062 0.000 0.857 143 M CB 1.335 34.045 32.600 0.183 0.000 1.708 143 M HN 0.145 nan 8.290 nan 0.000 0.505 144 S N -0.101 115.644 115.700 0.075 0.000 2.632 144 S HA 0.458 4.929 4.470 0.001 0.000 0.271 144 S C 0.681 175.311 174.600 0.049 0.000 1.260 144 S CA -0.559 57.670 58.200 0.049 0.000 1.010 144 S CB 2.064 65.289 63.200 0.040 0.000 0.965 144 S HN 0.901 nan 8.310 nan 0.000 0.534 145 R N -0.270 120.250 120.500 0.034 0.000 2.083 145 R HA -0.094 4.246 4.340 0.001 0.000 0.237 145 R C 1.703 178.022 176.300 0.032 0.000 1.137 145 R CA 1.357 57.476 56.100 0.031 0.000 0.951 145 R CB -0.652 29.662 30.300 0.022 0.000 0.851 145 R HN 0.669 nan 8.270 nan 0.000 0.434 146 L N 1.265 122.504 121.223 0.026 0.000 2.013 146 L HA -0.231 4.109 4.340 0.001 0.000 0.212 146 L C 2.392 179.274 176.870 0.021 0.000 1.073 146 L CA 1.774 56.625 54.840 0.019 0.000 0.753 146 L CB -1.125 40.942 42.059 0.013 0.000 0.890 146 L HN 0.274 nan 8.230 nan 0.000 0.432 147 Q N -1.440 118.381 119.800 0.035 0.000 2.096 147 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 147 Q C 2.278 178.310 176.000 0.054 0.000 0.982 147 Q CA 1.755 57.582 55.803 0.041 0.000 0.850 147 Q CB -0.212 28.580 28.738 0.091 0.000 0.901 147 Q HN 0.582 nan 8.270 nan 0.000 0.422 148 A N 1.158 124.022 122.820 0.074 0.000 1.877 148 A HA -0.232 4.088 4.320 0.001 0.000 0.216 148 A C 1.815 179.425 177.584 0.043 0.000 1.186 148 A CA 1.556 53.639 52.037 0.076 0.000 0.620 148 A CB -0.431 18.613 19.000 0.074 0.000 0.822 148 A HN 0.348 nan 8.150 nan 0.000 0.443 149 E N -0.142 120.076 120.200 0.030 0.000 2.077 149 E HA -0.113 4.238 4.350 0.001 0.000 0.193 149 E C 2.311 178.914 176.600 0.005 0.000 0.989 149 E CA 0.929 57.339 56.400 0.016 0.000 0.800 149 E CB -0.313 29.394 29.700 0.013 0.000 0.746 149 E HN 0.615 nan 8.360 nan 0.000 0.452 150 A N 1.311 124.130 122.820 -0.001 0.000 1.877 150 A HA -0.179 4.142 4.320 0.001 0.000 0.216 150 A C 2.185 179.756 177.584 -0.023 0.000 1.186 150 A CA 1.119 53.147 52.037 -0.015 0.000 0.620 150 A CB -0.556 18.429 19.000 -0.024 0.000 0.822 150 A HN 0.211 nan 8.150 nan 0.000 0.443 151 L N -0.238 120.971 121.223 -0.023 0.000 2.056 151 L HA -0.082 4.258 4.340 0.001 0.000 0.207 151 L C 2.333 179.193 176.870 -0.016 0.000 1.078 151 L CA 1.494 56.315 54.840 -0.032 0.000 0.749 151 L CB -0.495 41.547 42.059 -0.027 0.000 0.901 151 L HN 0.418 nan 8.230 nan 0.000 0.433 152 L N -1.525 119.698 121.223 -0.000 0.000 2.013 152 L HA -0.288 4.053 4.340 0.001 0.000 0.212 152 L C 2.486 179.348 176.870 -0.014 0.000 1.073 152 L CA 1.025 55.863 54.840 -0.004 0.000 0.753 152 L CB -0.712 41.349 42.059 0.003 0.000 0.890 152 L HN 0.309 nan 8.230 nan 0.000 0.432 153 L N 0.035 121.250 121.223 -0.013 0.000 1.989 153 L HA -0.259 4.081 4.340 0.001 0.000 0.211 153 L C 2.544 179.407 176.870 -0.012 0.000 1.071 153 L CA 1.913 56.744 54.840 -0.015 0.000 0.749 153 L CB -1.038 41.013 42.059 -0.013 0.000 0.890 153 L HN 0.324 nan 8.230 nan 0.000 0.431 154 E N -1.036 119.156 120.200 -0.014 0.000 2.058 154 E HA -0.188 4.162 4.350 0.001 0.000 0.194 154 E C 2.140 178.748 176.600 0.012 0.000 0.997 154 E CA 1.725 58.121 56.400 -0.007 0.000 0.801 154 E CB 0.053 29.735 29.700 -0.030 0.000 0.746 154 E HN 0.268 nan 8.360 nan 0.000 0.450 155 V N 0.287 120.196 119.914 -0.008 0.000 2.358 155 V HA -0.229 3.892 4.120 0.001 0.000 0.246 155 V C 2.398 178.503 176.094 0.019 0.000 1.047 155 V CA 1.760 64.064 62.300 0.007 0.000 1.035 155 V CB -0.531 31.279 31.823 -0.022 0.000 0.658 155 V HN 0.250 nan 8.190 nan 0.000 0.452 156 S N -0.262 115.427 115.700 -0.019 0.000 2.365 156 S HA -0.281 4.190 4.470 0.001 0.000 0.225 156 S C 2.469 177.039 174.600 -0.050 0.000 1.039 156 S CA 2.285 60.452 58.200 -0.055 0.000 1.033 156 S CB -0.419 62.750 63.200 -0.052 0.000 0.887 156 S HN 0.731 nan 8.310 nan 0.000 0.447 157 R N 0.211 120.706 120.500 -0.009 0.000 2.075 157 R HA -0.035 4.306 4.340 0.001 0.000 0.232 157 R C 1.973 178.282 176.300 0.016 0.000 1.126 157 R CA 1.929 58.027 56.100 -0.005 0.000 0.963 157 R CB -1.874 28.432 30.300 0.010 0.000 0.858 157 R HN 0.657 nan 8.270 nan 0.000 0.435 158 Y N 2.088 122.349 120.300 -0.066 0.000 2.165 158 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 158 Y C 2.545 178.397 175.900 -0.081 0.000 1.155 158 Y CA 2.591 60.658 58.100 -0.056 0.000 1.164 158 Y CB -0.356 38.077 38.460 -0.045 0.000 0.978 158 Y HN 0.325 nan 8.280 nan 0.000 0.513 159 T N -0.947 113.570 114.554 -0.061 0.000 2.652 159 T HA -0.286 4.065 4.350 0.001 0.000 0.267 159 T C 2.031 176.576 174.700 -0.259 0.000 1.039 159 T CA 1.614 63.558 62.100 -0.261 0.000 1.153 159 T CB -1.181 67.466 68.868 -0.369 0.000 0.863 159 T HN 0.566 nan 8.240 nan 0.000 0.428 160 c N 1.530 120.020 118.600 -0.183 0.000 2.435 160 c HA -0.071 4.499 4.570 0.001 0.000 0.279 160 c C 2.456 176.504 174.090 -0.070 0.000 1.321 160 c CA 0.563 56.827 56.329 -0.107 0.000 1.752 160 c CB -1.300 41.150 42.510 -0.099 0.000 1.959 160 c HN 0.481 nan 8.230 nan 0.000 0.500 161 D N 0.536 120.868 120.400 -0.113 0.000 2.117 161 D HA -0.091 4.549 4.640 0.001 0.000 0.197 161 D C 2.054 178.281 176.300 -0.122 0.000 0.987 161 D CA 1.104 55.034 54.000 -0.117 0.000 0.829 161 D CB -0.447 40.265 40.800 -0.148 0.000 0.961 161 D HN 0.470 nan 8.370 nan 0.000 0.460 162 L N 0.613 121.735 121.223 -0.168 0.000 2.127 162 L HA -0.175 4.166 4.340 0.001 0.000 0.211 162 L C 2.475 179.347 176.870 0.004 0.000 1.089 162 L CA 0.992 55.770 54.840 -0.103 0.000 0.757 162 L CB -0.385 41.628 42.059 -0.076 0.000 0.899 162 L HN -0.016 nan 8.230 nan 0.000 0.434 163 A N -0.730 122.140 122.820 0.084 0.000 1.940 163 A HA -0.279 4.041 4.320 0.001 0.000 0.219 163 A C 2.237 179.824 177.584 0.006 0.000 1.176 163 A CA 1.596 53.680 52.037 0.077 0.000 0.631 163 A CB -0.496 18.570 19.000 0.111 0.000 0.814 163 A HN 0.465 nan 8.150 nan 0.000 0.446 164 Q N -1.350 118.444 119.800 -0.011 0.000 2.291 164 Q HA -0.184 4.157 4.340 0.001 0.000 0.206 164 Q C 2.097 178.084 176.000 -0.022 0.000 0.976 164 Q CA 1.481 57.273 55.803 -0.019 0.000 0.875 164 Q CB -0.189 28.533 28.738 -0.026 0.000 0.927 164 Q HN 0.711 nan 8.270 nan 0.000 0.450 165 R N -0.307 120.176 120.500 -0.028 0.000 2.388 165 R HA 0.234 4.575 4.340 0.001 0.000 0.247 165 R C 1.223 177.505 176.300 -0.030 0.000 0.931 165 R CA 0.921 57.005 56.100 -0.026 0.000 1.082 165 R CB -0.394 29.891 30.300 -0.025 0.000 1.135 165 R HN 0.449 nan 8.270 nan 0.000 0.525 166 G N -1.212 107.566 108.800 -0.037 0.000 2.194 166 G HA2 -0.200 3.761 3.960 0.001 0.000 0.236 166 G HA3 -0.200 3.761 3.960 0.001 0.000 0.236 166 G C 0.316 175.164 174.900 -0.085 0.000 0.987 166 G CA 0.045 45.116 45.100 -0.049 0.000 0.635 166 G HN 0.647 nan 8.290 nan 0.000 0.520 167 V N 1.985 121.829 119.914 -0.117 0.000 2.572 167 V HA 0.478 4.599 4.120 0.001 0.000 0.291 167 V C 1.630 177.551 176.094 -0.289 0.000 1.039 167 V CA 1.454 63.605 62.300 -0.248 0.000 1.055 167 V CB 1.327 32.939 31.823 -0.353 0.000 0.969 167 V HN 0.813 nan 8.190 nan 0.000 0.482 168 T N 1.719 116.082 114.554 -0.318 0.000 3.004 168 T HA 0.344 4.694 4.350 0.001 0.000 0.266 168 T C -0.261 174.276 174.700 -0.273 0.000 0.986 168 T CA -0.080 61.889 62.100 -0.219 0.000 0.902 168 T CB 0.255 69.059 68.868 -0.106 0.000 1.118 168 T HN 0.308 nan 8.240 nan 0.000 0.522 169 L N 1.144 122.085 121.223 -0.471 0.000 2.470 169 L HA 0.764 5.104 4.340 0.001 0.000 0.268 169 L C -2.015 174.547 176.870 -0.513 0.000 0.964 169 L CA -1.208 53.436 54.840 -0.327 0.000 0.839 169 L CB 1.476 43.455 42.059 -0.134 0.000 1.276 169 L HN 0.107 nan 8.230 nan 0.000 0.403 170 F N 2.401 122.365 119.950 0.023 0.000 2.523 170 F HA 0.892 5.419 4.527 0.001 0.000 0.329 170 F C 0.948 176.775 175.800 0.045 0.000 1.061 170 F CA -0.380 57.633 58.000 0.022 0.000 0.967 170 F CB 2.290 41.296 39.000 0.010 0.000 1.218 170 F HN 0.581 nan 8.300 nan 0.000 0.480 171 G N 0.199 109.150 108.800 0.251 0.000 2.571 171 G HA2 0.615 4.576 3.960 0.001 0.000 0.304 171 G HA3 0.615 4.576 3.960 0.001 0.000 0.304 171 G C -1.697 173.305 174.900 0.170 0.000 1.314 171 G CA -0.909 44.298 45.100 0.177 0.000 0.975 171 G HN 0.677 nan 8.290 nan 0.000 0.485 172 V N -0.320 119.674 119.914 0.134 0.000 2.667 172 V HA 1.044 5.165 4.120 0.001 0.000 0.308 172 V C 0.383 176.529 176.094 0.087 0.000 1.048 172 V CA -0.179 62.182 62.300 0.103 0.000 0.928 172 V CB 1.288 33.156 31.823 0.074 0.000 1.004 172 V HN 1.361 nan 8.190 nan 0.000 0.444 173 G N 2.727 111.573 108.800 0.077 0.000 2.682 173 G HA2 0.818 4.779 3.960 0.001 0.000 0.290 173 G HA3 0.818 4.779 3.960 0.001 0.000 0.290 173 G C -1.496 173.439 174.900 0.060 0.000 1.425 173 G CA -0.320 44.820 45.100 0.066 0.000 0.807 173 G HN 1.197 nan 8.290 nan 0.000 0.482 174 E N -1.497 118.737 120.200 0.057 0.000 2.454 174 E HA 0.801 5.152 4.350 0.001 0.000 0.279 174 E C -1.825 174.815 176.600 0.065 0.000 1.029 174 E CA -1.054 55.383 56.400 0.063 0.000 0.831 174 E CB 2.133 31.873 29.700 0.066 0.000 1.405 174 E HN 0.784 nan 8.360 nan 0.000 0.463 175 L N -0.165 121.105 121.223 0.077 0.000 2.562 175 L HA 0.799 5.140 4.340 0.001 0.000 0.266 175 L C -1.222 175.714 176.870 0.110 0.000 0.949 175 L CA 0.530 55.416 54.840 0.077 0.000 0.879 175 L CB 2.072 44.165 42.059 0.057 0.000 1.278 175 L HN 0.937 nan 8.230 nan 0.000 0.404 176 G N 5.329 114.206 108.800 0.128 0.000 1.885 176 G HA2 0.361 4.322 3.960 0.001 0.000 0.309 176 G HA3 0.361 4.322 3.960 0.001 0.000 0.309 176 G C -1.041 173.961 174.900 0.170 0.000 1.751 176 G CA -0.881 44.342 45.100 0.205 0.000 0.949 176 G HN 0.247 nan 8.290 nan 0.000 0.564 177 M N 1.663 121.361 119.600 0.164 0.000 2.260 177 M HA 0.354 4.834 4.480 0.001 0.000 0.348 177 M C 1.447 177.885 176.300 0.231 0.000 1.342 177 M CA 1.187 56.603 55.300 0.194 0.000 1.040 177 M CB 0.056 32.776 32.600 0.200 0.000 1.810 177 M HN 1.953 nan 8.290 nan 0.000 0.453 178 A N 3.187 126.097 122.820 0.150 0.000 3.384 178 A HA -0.252 4.068 4.320 0.001 0.000 0.260 178 A C 1.231 178.691 177.584 -0.207 0.000 1.168 178 A CA 1.194 53.250 52.037 0.033 0.000 1.253 178 A CB -2.318 16.781 19.000 0.165 0.000 1.122 178 A HN 0.915 nan 8.150 nan 0.000 0.934 179 N N 1.110 119.620 118.700 -0.316 0.000 2.443 179 N HA -0.118 4.622 4.740 0.001 0.000 0.184 179 N C 1.258 176.673 175.510 -0.159 0.000 1.037 179 N CA 2.465 55.244 53.050 -0.453 0.000 0.896 179 N CB -1.623 36.685 38.487 -0.298 0.000 0.959 179 N HN 1.178 nan 8.380 nan 0.000 0.442 180 T N -4.760 109.769 114.554 -0.043 0.000 3.072 180 T HA 0.000 4.351 4.350 0.001 0.000 0.266 180 T C 1.582 176.326 174.700 0.073 0.000 1.127 180 T CA 1.198 63.347 62.100 0.082 0.000 1.107 180 T CB -0.732 68.187 68.868 0.085 0.000 0.910 180 T HN 0.130 nan 8.240 nan 0.000 0.513 181 T N 2.870 117.411 114.554 -0.023 0.000 2.698 181 T HA 0.035 4.386 4.350 0.001 0.000 0.260 181 T C -0.515 174.178 174.700 -0.012 0.000 1.044 181 T CA 1.193 63.281 62.100 -0.020 0.000 1.149 181 T CB -1.090 67.748 68.868 -0.049 0.000 0.864 181 T HN 0.394 nan 8.240 nan 0.000 0.419 182 P HA 0.027 nan 4.420 nan 0.000 0.218 182 P C 1.361 178.653 177.300 -0.013 0.000 1.149 182 P CA 1.147 64.230 63.100 -0.029 0.000 0.817 182 P CB -0.229 31.459 31.700 -0.020 0.000 0.785 183 A N 0.638 123.453 122.820 -0.007 0.000 1.902 183 A HA -0.097 4.223 4.320 0.001 0.000 0.217 183 A C 2.460 180.061 177.584 0.028 0.000 1.181 183 A CA 2.284 54.291 52.037 -0.049 0.000 0.623 183 A CB -1.551 17.391 19.000 -0.097 0.000 0.818 183 A HN 0.220 nan 8.150 nan 0.000 0.443 184 A N -0.212 122.736 122.820 0.213 0.000 1.902 184 A HA 0.179 4.499 4.320 0.001 0.000 0.217 184 A C 2.501 180.140 177.584 0.092 0.000 1.181 184 A CA 2.031 54.219 52.037 0.252 0.000 0.623 184 A CB -0.993 18.122 19.000 0.193 0.000 0.818 184 A HN 1.057 nan 8.150 nan 0.000 0.443 185 A N -0.428 122.410 122.820 0.029 0.000 1.902 185 A HA -0.150 4.170 4.320 0.001 0.000 0.217 185 A C 2.272 179.814 177.584 -0.070 0.000 1.181 185 A CA 1.859 53.881 52.037 -0.024 0.000 0.623 185 A CB -0.559 18.417 19.000 -0.039 0.000 0.818 185 A HN 0.535 nan 8.150 nan 0.000 0.443 186 M N -0.844 118.717 119.600 -0.066 0.000 2.117 186 M HA -0.140 4.340 4.480 0.001 0.000 0.262 186 M C 2.156 178.433 176.300 -0.037 0.000 1.065 186 M CA 1.447 56.679 55.300 -0.113 0.000 1.114 186 M CB -0.522 32.088 32.600 0.016 0.000 1.361 186 M HN 0.267 nan 8.290 nan 0.000 0.408 187 V N -0.356 119.577 119.914 0.030 0.000 2.343 187 V HA -0.276 3.844 4.120 0.001 0.000 0.247 187 V C 2.531 178.635 176.094 0.017 0.000 1.051 187 V CA 2.201 64.540 62.300 0.065 0.000 1.036 187 V CB -0.735 31.140 31.823 0.087 0.000 0.654 187 V HN 0.547 nan 8.190 nan 0.000 0.451 188 S N -0.410 115.289 115.700 -0.001 0.000 2.359 188 S HA -0.195 4.275 4.470 0.001 0.000 0.224 188 S C 2.003 176.558 174.600 -0.075 0.000 1.035 188 S CA 2.126 60.308 58.200 -0.030 0.000 1.018 188 S CB -0.278 62.909 63.200 -0.023 0.000 0.876 188 S HN 0.315 nan 8.310 nan 0.000 0.448 189 V N 1.052 120.879 119.914 -0.144 0.000 2.255 189 V HA -0.129 3.991 4.120 0.001 0.000 0.247 189 V C 2.249 178.226 176.094 -0.196 0.000 1.051 189 V CA 2.190 64.350 62.300 -0.232 0.000 1.018 189 V CB -0.987 30.596 31.823 -0.400 0.000 0.641 189 V HN 0.501 nan 8.190 nan 0.000 0.445 190 F N 1.135 121.046 119.950 -0.064 0.000 2.186 190 F HA -0.142 4.386 4.527 0.001 0.000 0.299 190 F C 2.693 178.425 175.800 -0.113 0.000 1.090 190 F CA 1.792 59.751 58.000 -0.069 0.000 1.307 190 F CB -1.233 37.727 39.000 -0.067 0.000 1.019 190 F HN 0.351 nan 8.300 nan 0.000 0.489 191 T N -3.777 110.757 114.554 -0.034 0.000 3.057 191 T HA 0.345 4.696 4.350 0.001 0.000 0.254 191 T C 1.728 176.340 174.700 -0.146 0.000 1.094 191 T CA 0.582 62.470 62.100 -0.353 0.000 1.088 191 T CB -0.094 68.324 68.868 -0.750 0.000 0.934 191 T HN 0.440 nan 8.240 nan 0.000 0.497 192 G N 1.088 109.852 108.800 -0.060 0.000 2.147 192 G HA2 -0.222 3.739 3.960 0.001 0.000 0.244 192 G HA3 -0.222 3.739 3.960 0.001 0.000 0.244 192 G C 0.041 174.932 174.900 -0.015 0.000 1.005 192 G CA 0.129 45.219 45.100 -0.018 0.000 0.713 192 G HN 0.763 nan 8.290 nan 0.000 0.515 193 S N -0.522 115.156 115.700 -0.035 0.000 2.616 193 S HA 0.520 4.991 4.470 0.001 0.000 0.277 193 S C 0.063 174.661 174.600 -0.005 0.000 1.234 193 S CA -0.348 57.846 58.200 -0.009 0.000 1.028 193 S CB 1.797 64.993 63.200 -0.006 0.000 0.988 193 S HN 0.474 nan 8.310 nan 0.000 0.522 194 D N 0.609 121.012 120.400 0.004 0.000 2.372 194 D HA 0.430 5.071 4.640 0.001 0.000 0.243 194 D C 1.112 177.413 176.300 0.002 0.000 1.121 194 D CA 0.128 54.128 54.000 0.000 0.000 0.898 194 D CB 0.790 41.591 40.800 0.002 0.000 1.202 194 D HN 0.462 nan 8.370 nan 0.000 0.428 195 A N 3.545 126.363 122.820 -0.003 0.000 1.927 195 A HA -0.267 4.054 4.320 0.001 0.000 0.220 195 A C 2.231 179.814 177.584 -0.001 0.000 1.185 195 A CA 2.859 54.896 52.037 -0.001 0.000 0.639 195 A CB -1.440 17.555 19.000 -0.008 0.000 0.820 195 A HN 0.692 nan 8.150 nan 0.000 0.451 196 K N -0.064 120.333 120.400 -0.004 0.000 2.152 196 K HA -0.172 4.148 4.320 0.001 0.000 0.206 196 K C 1.720 178.317 176.600 -0.006 0.000 1.048 196 K CA 1.871 58.154 56.287 -0.008 0.000 0.933 196 K CB -0.848 31.647 32.500 -0.008 0.000 0.721 196 K HN 0.795 nan 8.250 nan 0.000 0.447 197 E N -0.049 120.153 120.200 0.004 0.000 2.274 197 E HA -0.066 4.285 4.350 0.001 0.000 0.194 197 E C 1.675 178.283 176.600 0.014 0.000 0.996 197 E CA 1.390 57.797 56.400 0.012 0.000 0.840 197 E CB 0.140 29.853 29.700 0.023 0.000 0.772 197 E HN 0.570 nan 8.360 nan 0.000 0.491 198 V N -2.733 117.192 119.914 0.019 0.000 3.477 198 V HA 0.218 4.338 4.120 0.001 0.000 0.297 198 V C 0.427 176.511 176.094 -0.017 0.000 1.433 198 V CA -0.462 61.860 62.300 0.037 0.000 1.052 198 V CB 0.582 32.484 31.823 0.132 0.000 0.895 198 V HN -0.191 nan 8.190 nan 0.000 0.438 199 V N 2.421 122.314 119.914 -0.035 0.000 2.406 199 V HA 0.810 4.931 4.120 0.001 0.000 0.272 199 V C 1.052 177.079 176.094 -0.112 0.000 1.043 199 V CA 0.731 62.995 62.300 -0.060 0.000 0.915 199 V CB 0.619 32.423 31.823 -0.032 0.000 0.988 199 V HN 0.549 nan 8.190 nan 0.000 0.466 200 G N 2.599 111.295 108.800 -0.174 0.000 2.938 200 G HA2 0.593 4.553 3.960 0.001 0.000 0.258 200 G HA3 0.593 4.553 3.960 0.001 0.000 0.258 200 G C 0.681 175.513 174.900 -0.114 0.000 1.356 200 G CA 0.049 45.047 45.100 -0.170 0.000 1.052 200 G HN 0.768 nan 8.290 nan 0.000 0.550 201 I N -0.504 120.009 120.570 -0.096 0.000 3.428 201 I HA 0.451 4.621 4.170 0.001 0.000 0.286 201 I C 2.050 178.135 176.117 -0.053 0.000 1.287 201 I CA 1.201 62.463 61.300 -0.063 0.000 1.396 201 I CB -1.541 36.432 38.000 -0.046 0.000 1.062 201 I HN 1.786 nan 8.210 nan 0.000 0.471 202 G N 0.596 109.356 108.800 -0.066 0.000 2.634 202 G HA2 0.017 3.978 3.960 0.001 0.000 0.309 202 G HA3 0.017 3.978 3.960 0.001 0.000 0.309 202 G C 0.921 175.815 174.900 -0.010 0.000 1.265 202 G CA 0.774 45.855 45.100 -0.033 0.000 0.998 202 G HN 2.264 nan 8.290 nan 0.000 0.551 203 A N 0.523 123.348 122.820 0.007 0.000 3.056 203 A HA 0.530 4.851 4.320 0.001 0.000 0.274 203 A C 1.005 178.596 177.584 0.012 0.000 1.661 203 A CA 0.914 52.962 52.037 0.019 0.000 1.363 203 A CB -0.937 18.085 19.000 0.037 0.000 1.139 203 A HN 1.551 nan 8.150 nan 0.000 0.598 204 N N -0.717 117.984 118.700 0.002 0.000 2.758 204 N HA -0.154 4.587 4.740 0.001 0.000 0.248 204 N C -0.393 175.111 175.510 -0.010 0.000 1.076 204 N CA 0.729 53.778 53.050 -0.002 0.000 0.696 204 N CB -1.419 37.072 38.487 0.006 0.000 0.979 204 N HN 0.634 nan 8.380 nan 0.000 0.550 205 L N 1.321 122.532 121.223 -0.021 0.000 2.455 205 L HA 0.308 4.648 4.340 0.001 0.000 0.272 205 L C -1.596 175.255 176.870 -0.031 0.000 1.174 205 L CA -0.848 53.973 54.840 -0.032 0.000 0.869 205 L CB 0.227 42.258 42.059 -0.045 0.000 1.130 205 L HN -0.005 nan 8.230 nan 0.000 0.474 206 P HA 0.137 nan 4.420 nan 0.000 0.266 206 P C -2.192 175.090 177.300 -0.030 0.000 1.195 206 P CA -0.758 62.326 63.100 -0.027 0.000 0.768 206 P CB -0.218 31.467 31.700 -0.026 0.000 0.838 207 P HA -0.224 nan 4.420 nan 0.000 0.218 207 P C 1.691 178.974 177.300 -0.027 0.000 1.146 207 P CA 2.050 65.135 63.100 -0.026 0.000 0.813 207 P CB -0.362 31.325 31.700 -0.021 0.000 0.778 208 S N -0.192 115.492 115.700 -0.027 0.000 2.353 208 S HA -0.166 4.305 4.470 0.001 0.000 0.222 208 S C 2.434 177.014 174.600 -0.034 0.000 1.035 208 S CA 1.829 60.013 58.200 -0.027 0.000 1.025 208 S CB -1.384 61.800 63.200 -0.026 0.000 0.902 208 S HN 0.554 nan 8.310 nan 0.000 0.440 209 R N 1.174 121.650 120.500 -0.040 0.000 2.341 209 R HA 0.200 4.540 4.340 0.001 0.000 0.213 209 R C 1.907 178.176 176.300 -0.052 0.000 1.082 209 R CA 1.272 57.341 56.100 -0.051 0.000 1.017 209 R CB -1.592 28.671 30.300 -0.062 0.000 0.860 209 R HN 0.661 nan 8.270 nan 0.000 0.473 210 I N 0.655 121.199 120.570 -0.044 0.000 2.127 210 I HA -0.292 3.879 4.170 0.001 0.000 0.241 210 I C 1.705 177.798 176.117 -0.041 0.000 1.075 210 I CA 1.687 62.961 61.300 -0.043 0.000 1.334 210 I CB -0.374 37.602 38.000 -0.039 0.000 1.040 210 I HN 0.307 nan 8.210 nan 0.000 0.405 211 D N 0.813 121.191 120.400 -0.036 0.000 2.157 211 D HA -0.267 4.374 4.640 0.001 0.000 0.191 211 D C 1.816 178.095 176.300 -0.035 0.000 1.004 211 D CA 1.830 55.811 54.000 -0.032 0.000 0.854 211 D CB -0.622 40.161 40.800 -0.028 0.000 0.936 211 D HN 0.330 nan 8.370 nan 0.000 0.446 212 N N 0.714 119.389 118.700 -0.042 0.000 2.104 212 N HA -0.179 4.562 4.740 0.001 0.000 0.190 212 N C 1.560 177.040 175.510 -0.050 0.000 1.024 212 N CA 1.411 54.432 53.050 -0.047 0.000 0.853 212 N CB 0.003 38.455 38.487 -0.059 0.000 1.008 212 N HN 0.069 nan 8.380 nan 0.000 0.424 213 K N -0.289 120.079 120.400 -0.053 0.000 2.057 213 K HA -0.079 4.242 4.320 0.001 0.000 0.207 213 K C 1.708 178.285 176.600 -0.038 0.000 1.049 213 K CA 1.241 57.497 56.287 -0.051 0.000 0.931 213 K CB -0.090 32.378 32.500 -0.054 0.000 0.714 213 K HN 0.046 nan 8.250 nan 0.000 0.440 214 V N 1.548 121.441 119.914 -0.034 0.000 2.295 214 V HA -0.274 3.847 4.120 0.001 0.000 0.246 214 V C 2.484 178.563 176.094 -0.025 0.000 1.049 214 V CA 2.543 64.828 62.300 -0.026 0.000 1.024 214 V CB -1.138 30.670 31.823 -0.024 0.000 0.648 214 V HN 0.655 nan 8.190 nan 0.000 0.447 215 D N -0.459 119.925 120.400 -0.027 0.000 2.123 215 D HA -0.189 4.452 4.640 0.001 0.000 0.196 215 D C 2.149 178.433 176.300 -0.027 0.000 0.992 215 D CA 1.854 55.839 54.000 -0.026 0.000 0.833 215 D CB -0.577 40.207 40.800 -0.026 0.000 0.954 215 D HN 0.258 nan 8.370 nan 0.000 0.455 216 V N 0.546 120.442 119.914 -0.031 0.000 2.287 216 V HA -0.231 3.889 4.120 0.001 0.000 0.248 216 V C 2.976 179.054 176.094 -0.026 0.000 1.053 216 V CA 1.712 63.994 62.300 -0.031 0.000 1.027 216 V CB -0.350 31.450 31.823 -0.038 0.000 0.646 216 V HN 0.535 nan 8.190 nan 0.000 0.447 217 V N -0.039 119.860 119.914 -0.025 0.000 2.287 217 V HA -0.284 3.837 4.120 0.001 0.000 0.248 217 V C 2.599 178.678 176.094 -0.025 0.000 1.053 217 V CA 2.230 64.516 62.300 -0.022 0.000 1.027 217 V CB -0.822 30.993 31.823 -0.014 0.000 0.646 217 V HN 0.493 nan 8.190 nan 0.000 0.447 218 R N -0.327 120.159 120.500 -0.023 0.000 2.091 218 R HA -0.174 4.167 4.340 0.001 0.000 0.238 218 R C 2.529 178.814 176.300 -0.025 0.000 1.136 218 R CA 1.648 57.733 56.100 -0.024 0.000 0.959 218 R CB -0.429 29.858 30.300 -0.020 0.000 0.856 218 R HN 0.427 nan 8.270 nan 0.000 0.437 219 R N 0.482 120.968 120.500 -0.023 0.000 2.083 219 R HA -0.133 4.207 4.340 0.001 0.000 0.237 219 R C 2.402 178.688 176.300 -0.024 0.000 1.137 219 R CA 1.642 57.729 56.100 -0.022 0.000 0.951 219 R CB -0.421 29.867 30.300 -0.021 0.000 0.851 219 R HN 0.252 nan 8.270 nan 0.000 0.434 220 A N 0.757 123.561 122.820 -0.026 0.000 1.917 220 A HA -0.196 4.125 4.320 0.001 0.000 0.219 220 A C 2.122 179.684 177.584 -0.037 0.000 1.182 220 A CA 1.555 53.575 52.037 -0.029 0.000 0.633 220 A CB -0.560 18.422 19.000 -0.030 0.000 0.819 220 A HN 0.269 nan 8.150 nan 0.000 0.448 221 I N -0.561 119.985 120.570 -0.041 0.000 2.233 221 I HA -0.212 3.959 4.170 0.001 0.000 0.243 221 I C 2.984 179.077 176.117 -0.040 0.000 1.093 221 I CA 0.945 62.216 61.300 -0.049 0.000 1.380 221 I CB -0.388 37.580 38.000 -0.054 0.000 1.067 221 I HN 0.341 nan 8.210 nan 0.000 0.413 222 A N 0.951 123.752 122.820 -0.032 0.000 1.883 222 A HA -0.198 4.123 4.320 0.001 0.000 0.217 222 A C 2.277 179.847 177.584 -0.024 0.000 1.186 222 A CA 1.704 53.726 52.037 -0.026 0.000 0.624 222 A CB -0.843 18.145 19.000 -0.021 0.000 0.822 222 A HN 0.340 nan 8.150 nan 0.000 0.444 223 I N 0.197 120.753 120.570 -0.023 0.000 2.202 223 I HA -0.230 3.940 4.170 0.001 0.000 0.242 223 I C 2.085 178.189 176.117 -0.022 0.000 1.091 223 I CA 1.310 62.598 61.300 -0.020 0.000 1.368 223 I CB -0.186 37.804 38.000 -0.017 0.000 1.058 223 I HN 0.346 nan 8.210 nan 0.000 0.410 224 N N -0.040 118.643 118.700 -0.028 0.000 2.395 224 N HA -0.065 4.676 4.740 0.001 0.000 0.175 224 N C -0.046 175.444 175.510 -0.033 0.000 1.029 224 N CA 0.356 53.388 53.050 -0.030 0.000 0.897 224 N CB 0.141 38.607 38.487 -0.036 0.000 0.991 224 N HN 0.215 nan 8.380 nan 0.000 0.441 225 Q N 0.143 119.920 119.800 -0.038 0.000 2.453 225 Q HA -0.114 4.227 4.340 0.001 0.000 0.330 225 Q C -2.459 173.513 176.000 -0.047 0.000 1.417 225 Q CA 0.450 56.229 55.803 -0.039 0.000 0.902 225 Q CB -1.647 27.075 28.738 -0.027 0.000 1.154 225 Q HN 0.395 nan 8.270 nan 0.000 0.395 226 P HA 0.069 nan 4.420 nan 0.000 0.271 226 P C 0.101 177.351 177.300 -0.084 0.000 1.216 226 P CA -0.157 62.892 63.100 -0.084 0.000 0.776 226 P CB 0.598 32.217 31.700 -0.136 0.000 0.881 227 N N 3.951 122.615 118.700 -0.060 0.000 2.406 227 N HA 0.146 4.887 4.740 0.001 0.000 0.251 227 N C -1.693 173.792 175.510 -0.041 0.000 1.069 227 N CA -2.487 50.540 53.050 -0.038 0.000 0.947 227 N CB 0.373 38.855 38.487 -0.008 0.000 1.111 227 N HN 0.134 nan 8.380 nan 0.000 0.497 228 P HA -0.103 nan 4.420 nan 0.000 0.222 228 P C 0.926 178.312 177.300 0.144 0.000 1.147 228 P CA 1.218 64.308 63.100 -0.018 0.000 0.790 228 P CB 0.159 31.854 31.700 -0.010 0.000 0.780 229 R N -0.139 120.416 120.500 0.092 0.000 2.297 229 R HA 0.036 4.377 4.340 0.001 0.000 0.197 229 R C 0.699 177.063 176.300 0.107 0.000 0.943 229 R CA 0.865 57.026 56.100 0.102 0.000 1.038 229 R CB -1.137 29.199 30.300 0.060 0.000 0.957 229 R HN 0.125 nan 8.270 nan 0.000 0.484 230 D N -0.926 119.539 120.400 0.109 0.000 2.446 230 D HA 0.313 4.953 4.640 0.001 0.000 0.251 230 D C 1.283 177.673 176.300 0.151 0.000 1.137 230 D CA -0.082 53.977 54.000 0.098 0.000 0.890 230 D CB 0.924 41.755 40.800 0.052 0.000 1.071 230 D HN 0.071 nan 8.370 nan 0.000 0.528 231 G N 3.044 111.971 108.800 0.211 0.000 2.450 231 G HA2 -0.222 3.739 3.960 0.001 0.000 0.220 231 G HA3 -0.222 3.739 3.960 0.001 0.000 0.220 231 G C 1.542 176.558 174.900 0.194 0.000 1.130 231 G CA 0.521 45.803 45.100 0.304 0.000 0.760 231 G HN 0.604 nan 8.290 nan 0.000 0.557 232 I N 0.433 121.068 120.570 0.108 0.000 2.353 232 I HA -0.073 4.097 4.170 0.001 0.000 0.248 232 I C 2.353 178.504 176.117 0.057 0.000 1.119 232 I CA 1.293 62.637 61.300 0.074 0.000 1.417 232 I CB -0.234 37.796 38.000 0.050 0.000 1.078 232 I HN 0.129 nan 8.210 nan 0.000 0.421 233 D N 0.926 121.354 120.400 0.048 0.000 2.097 233 D HA -0.154 4.487 4.640 0.001 0.000 0.195 233 D C 2.166 178.462 176.300 -0.007 0.000 0.989 233 D CA 1.247 55.258 54.000 0.018 0.000 0.827 233 D CB 0.192 40.998 40.800 0.009 0.000 0.966 233 D HN 0.041 nan 8.370 nan 0.000 0.456 234 V N 0.384 120.287 119.914 -0.017 0.000 2.261 234 V HA -0.213 3.908 4.120 0.001 0.000 0.246 234 V C 2.667 178.737 176.094 -0.040 0.000 1.047 234 V CA 1.303 63.541 62.300 -0.103 0.000 1.015 234 V CB -0.619 31.021 31.823 -0.304 0.000 0.642 234 V HN 0.299 nan 8.190 nan 0.000 0.446 235 L N 0.956 122.206 121.223 0.044 0.000 2.013 235 L HA -0.235 4.106 4.340 0.001 0.000 0.212 235 L C 2.810 179.693 176.870 0.022 0.000 1.073 235 L CA 2.213 57.085 54.840 0.053 0.000 0.753 235 L CB -0.717 41.392 42.059 0.084 0.000 0.890 235 L HN 0.590 nan 8.230 nan 0.000 0.432 236 S N -0.810 114.904 115.700 0.024 0.000 2.382 236 S HA -0.199 4.272 4.470 0.001 0.000 0.228 236 S C 1.944 176.538 174.600 -0.009 0.000 1.027 236 S CA 1.071 59.282 58.200 0.017 0.000 0.991 236 S CB -0.150 63.068 63.200 0.031 0.000 0.823 236 S HN 0.365 nan 8.310 nan 0.000 0.469 237 K N 0.540 120.927 120.400 -0.021 0.000 2.029 237 K HA 0.124 4.444 4.320 0.001 0.000 0.205 237 K C 1.721 178.296 176.600 -0.043 0.000 1.042 237 K CA 1.398 57.665 56.287 -0.033 0.000 0.949 237 K CB -0.037 32.438 32.500 -0.041 0.000 0.740 237 K HN 0.453 nan 8.250 nan 0.000 0.442 238 V N -2.548 117.335 119.914 -0.052 0.000 3.176 238 V HA 0.394 4.515 4.120 0.001 0.000 0.332 238 V C 0.484 176.556 176.094 -0.036 0.000 1.414 238 V CA -0.262 62.007 62.300 -0.051 0.000 1.133 238 V CB 0.250 32.032 31.823 -0.070 0.000 1.088 238 V HN 0.215 nan 8.190 nan 0.000 0.473 239 G N 0.269 109.054 108.800 -0.025 0.000 2.882 239 G HA2 0.770 4.731 3.960 0.001 0.000 0.164 239 G HA3 0.770 4.731 3.960 0.001 0.000 0.164 239 G C 0.055 174.956 174.900 0.002 0.000 1.429 239 G CA -0.290 44.811 45.100 0.002 0.000 1.059 239 G HN 1.114 nan 8.290 nan 0.000 0.581 240 G N -2.612 106.190 108.800 0.003 0.000 2.623 240 G HA2 0.442 4.402 3.960 0.001 0.000 0.290 240 G HA3 0.442 4.402 3.960 0.001 0.000 0.290 240 G C 0.058 174.903 174.900 -0.090 0.000 1.437 240 G CA -0.625 44.409 45.100 -0.109 0.000 0.798 240 G HN 0.300 nan 8.290 nan 0.000 0.488 241 F N 0.354 120.261 119.950 -0.073 0.000 2.171 241 F HA -0.070 4.458 4.527 0.001 0.000 0.300 241 F C 2.706 178.489 175.800 -0.028 0.000 1.090 241 F CA 1.346 59.310 58.000 -0.060 0.000 1.293 241 F CB 0.107 39.050 39.000 -0.095 0.000 1.013 241 F HN 0.519 nan 8.300 nan 0.000 0.486 242 D N 1.122 121.615 120.400 0.155 0.000 2.097 242 D HA -0.195 4.446 4.640 0.001 0.000 0.195 242 D C 1.976 178.339 176.300 0.105 0.000 0.989 242 D CA 1.380 55.457 54.000 0.128 0.000 0.827 242 D CB -1.084 39.810 40.800 0.156 0.000 0.966 242 D HN 0.294 nan 8.370 nan 0.000 0.456 243 L N 0.223 121.512 121.223 0.110 0.000 2.046 243 L HA -0.119 4.222 4.340 0.001 0.000 0.208 243 L C 2.774 179.682 176.870 0.064 0.000 1.077 243 L CA 0.704 55.587 54.840 0.072 0.000 0.747 243 L CB -0.453 41.645 42.059 0.065 0.000 0.896 243 L HN -0.023 nan 8.230 nan 0.000 0.432 244 V N 0.479 120.444 119.914 0.084 0.000 2.287 244 V HA -0.238 3.883 4.120 0.001 0.000 0.248 244 V C 2.672 178.799 176.094 0.055 0.000 1.053 244 V CA 2.111 64.458 62.300 0.078 0.000 1.027 244 V CB -1.312 30.581 31.823 0.118 0.000 0.646 244 V HN 0.582 nan 8.190 nan 0.000 0.447 245 G N -0.692 108.144 108.800 0.060 0.000 2.440 245 G HA2 -0.299 3.662 3.960 0.001 0.000 0.218 245 G HA3 -0.299 3.662 3.960 0.001 0.000 0.218 245 G C 1.607 176.517 174.900 0.016 0.000 1.154 245 G CA 1.292 46.409 45.100 0.028 0.000 0.767 245 G HN 0.448 nan 8.290 nan 0.000 0.552 246 M N 0.304 119.919 119.600 0.026 0.000 2.117 246 M HA -0.062 4.418 4.480 0.001 0.000 0.262 246 M C 2.800 179.101 176.300 0.002 0.000 1.065 246 M CA 1.737 57.047 55.300 0.017 0.000 1.114 246 M CB -0.708 31.904 32.600 0.020 0.000 1.361 246 M HN 0.126 nan 8.290 nan 0.000 0.408 247 T N 0.435 114.993 114.554 0.006 0.000 2.720 247 T HA -0.125 4.225 4.350 0.001 0.000 0.268 247 T C 1.819 176.507 174.700 -0.020 0.000 1.037 247 T CA 1.639 63.736 62.100 -0.005 0.000 1.144 247 T CB -0.800 68.074 68.868 0.009 0.000 0.864 247 T HN 0.661 nan 8.240 nan 0.000 0.444 248 G N 0.783 109.573 108.800 -0.017 0.000 2.432 248 G HA2 -0.143 3.817 3.960 0.001 0.000 0.219 248 G HA3 -0.143 3.817 3.960 0.001 0.000 0.219 248 G C 1.678 176.536 174.900 -0.069 0.000 1.135 248 G CA 0.693 45.772 45.100 -0.034 0.000 0.767 248 G HN 0.445 nan 8.290 nan 0.000 0.550 249 V N 1.024 120.895 119.914 -0.071 0.000 2.358 249 V HA -0.185 3.935 4.120 0.001 0.000 0.246 249 V C 2.886 178.877 176.094 -0.171 0.000 1.047 249 V CA 1.998 64.215 62.300 -0.138 0.000 1.035 249 V CB -0.383 31.384 31.823 -0.093 0.000 0.658 249 V HN 0.380 nan 8.190 nan 0.000 0.452 250 M N -0.714 118.831 119.600 -0.091 0.000 2.117 250 M HA -0.167 4.313 4.480 0.001 0.000 0.262 250 M C 2.153 178.398 176.300 -0.093 0.000 1.065 250 M CA 1.947 57.206 55.300 -0.067 0.000 1.114 250 M CB -0.474 32.112 32.600 -0.024 0.000 1.361 250 M HN 0.258 nan 8.290 nan 0.000 0.408 251 L N -0.722 120.448 121.223 -0.088 0.000 2.093 251 L HA -0.072 4.269 4.340 0.001 0.000 0.208 251 L C 2.704 179.490 176.870 -0.140 0.000 1.085 251 L CA 1.174 55.958 54.840 -0.093 0.000 0.755 251 L CB -1.226 40.794 42.059 -0.065 0.000 0.904 251 L HN 0.404 nan 8.230 nan 0.000 0.435 252 G N -0.252 108.449 108.800 -0.164 0.000 2.404 252 G HA2 -0.219 3.742 3.960 0.001 0.000 0.215 252 G HA3 -0.219 3.742 3.960 0.001 0.000 0.215 252 G C 1.794 176.528 174.900 -0.277 0.000 1.174 252 G CA 0.770 45.748 45.100 -0.205 0.000 0.780 252 G HN 0.438 nan 8.290 nan 0.000 0.537 253 A N 1.162 123.771 122.820 -0.352 0.000 1.902 253 A HA 0.255 4.575 4.320 0.001 0.000 0.217 253 A C 2.803 180.196 177.584 -0.318 0.000 1.181 253 A CA 2.296 54.133 52.037 -0.334 0.000 0.623 253 A CB -0.763 18.071 19.000 -0.275 0.000 0.818 253 A HN 0.767 nan 8.150 nan 0.000 0.443 254 A N -0.158 122.439 122.820 -0.371 0.000 1.898 254 A HA -0.129 4.191 4.320 0.001 0.000 0.216 254 A C 2.169 179.382 177.584 -0.618 0.000 1.181 254 A CA 2.072 53.670 52.037 -0.731 0.000 0.620 254 A CB -0.442 18.326 19.000 -0.387 0.000 0.819 254 A HN 0.469 nan 8.150 nan 0.000 0.442 255 R N -0.264 120.043 120.500 -0.321 0.000 2.105 255 R HA -0.121 4.220 4.340 0.001 0.000 0.239 255 R C 1.851 178.034 176.300 -0.195 0.000 1.135 255 R CA 2.049 58.022 56.100 -0.212 0.000 0.967 255 R CB -1.576 28.640 30.300 -0.140 0.000 0.861 255 R HN 0.460 nan 8.270 nan 0.000 0.442 256 c N 0.023 118.502 118.600 -0.202 0.000 2.522 256 c HA 0.292 4.863 4.570 0.001 0.000 0.271 256 c C 1.300 175.317 174.090 -0.121 0.000 1.425 256 c CA 0.869 57.123 56.329 -0.124 0.000 1.751 256 c CB -1.578 40.881 42.510 -0.085 0.000 1.775 256 c HN 0.790 nan 8.230 nan 0.000 0.557 257 G N 0.772 109.404 108.800 -0.280 0.000 2.198 257 G HA2 -0.231 3.729 3.960 0.001 0.000 0.257 257 G HA3 -0.231 3.729 3.960 0.001 0.000 0.257 257 G C -0.231 174.680 174.900 0.019 0.000 1.042 257 G CA 0.472 45.455 45.100 -0.195 0.000 0.791 257 G HN 0.542 nan 8.290 nan 0.000 0.502 258 L N 0.143 121.347 121.223 -0.032 0.000 2.323 258 L HA 0.663 5.004 4.340 0.001 0.000 0.265 258 L C -2.024 175.017 176.870 0.285 0.000 1.012 258 L CA -2.774 52.177 54.840 0.185 0.000 0.820 258 L CB 2.479 44.695 42.059 0.261 0.000 1.334 258 L HN -0.102 nan 8.230 nan 0.000 0.427 259 P HA 0.226 nan 4.420 nan 0.000 0.278 259 P C -1.256 176.217 177.300 0.288 0.000 1.238 259 P CA -0.297 62.963 63.100 0.266 0.000 0.794 259 P CB 1.528 33.328 31.700 0.168 0.000 0.955 260 V N 3.707 123.767 119.914 0.243 0.000 2.531 260 V HA 0.327 4.447 4.120 0.001 0.000 0.301 260 V C 0.292 176.493 176.094 0.178 0.000 1.034 260 V CA -0.765 61.673 62.300 0.230 0.000 0.865 260 V CB 1.740 33.660 31.823 0.163 0.000 0.995 260 V HN 0.392 nan 8.190 nan 0.000 0.424 261 L N 5.155 126.483 121.223 0.176 0.000 2.276 261 L HA 0.451 4.792 4.340 0.001 0.000 0.286 261 L C 0.079 177.042 176.870 0.155 0.000 1.061 261 L CA -0.142 54.795 54.840 0.162 0.000 0.807 261 L CB 1.050 43.203 42.059 0.156 0.000 1.177 261 L HN 0.483 nan 8.230 nan 0.000 0.429 262 L N 2.332 123.646 121.223 0.153 0.000 2.476 262 L HA 0.150 4.491 4.340 0.001 0.000 0.255 262 L C 0.313 177.294 176.870 0.184 0.000 1.218 262 L CA 0.132 55.065 54.840 0.155 0.000 0.819 262 L CB 0.634 42.801 42.059 0.180 0.000 1.119 262 L HN 0.662 nan 8.230 nan 0.000 0.485 263 D N -0.767 119.726 120.400 0.154 0.000 3.519 263 D HA 0.333 4.974 4.640 0.001 0.000 0.203 263 D C 0.293 176.670 176.300 0.130 0.000 1.117 263 D CA 0.378 54.492 54.000 0.191 0.000 1.295 263 D CB 0.315 41.188 40.800 0.122 0.000 0.943 263 D HN 0.513 nan 8.370 nan 0.000 0.220 264 G N -1.015 107.755 108.800 -0.051 0.000 2.940 264 G HA2 0.191 4.151 3.960 0.001 0.000 0.164 264 G HA3 0.191 4.151 3.960 0.001 0.000 0.164 264 G C 0.599 174.797 174.900 -1.170 0.000 1.326 264 G CA -0.226 44.595 45.100 -0.465 0.000 1.020 264 G HN 0.374 nan 8.290 nan 0.000 0.586 265 F N -0.010 119.386 119.950 -0.924 0.000 2.063 265 F HA -0.176 4.351 4.527 0.001 0.000 0.298 265 F C 2.558 178.113 175.800 -0.409 0.000 1.109 265 F CA 1.392 58.979 58.000 -0.688 0.000 1.212 265 F CB 0.097 38.950 39.000 -0.246 0.000 0.973 265 F HN 0.003 nan 8.300 nan 0.000 0.480 266 L N 0.287 121.341 121.223 -0.281 0.000 2.042 266 L HA -0.237 4.103 4.340 0.001 0.000 0.210 266 L C 2.835 179.554 176.870 -0.252 0.000 1.076 266 L CA 2.170 56.864 54.840 -0.243 0.000 0.749 266 L CB -2.294 39.722 42.059 -0.072 0.000 0.893 266 L HN 0.403 nan 8.230 nan 0.000 0.432 267 S N -0.860 114.697 115.700 -0.239 0.000 2.382 267 S HA -0.220 4.250 4.470 0.001 0.000 0.228 267 S C 2.129 176.694 174.600 -0.058 0.000 1.027 267 S CA 0.948 59.075 58.200 -0.122 0.000 0.991 267 S CB -0.873 62.297 63.200 -0.050 0.000 0.823 267 S HN 0.527 nan 8.310 nan 0.000 0.469 268 Y N 2.722 122.915 120.300 -0.179 0.000 2.224 268 Y HA -0.133 4.417 4.550 0.001 0.000 0.289 268 Y C 3.324 179.085 175.900 -0.232 0.000 1.146 268 Y CA 0.669 58.645 58.100 -0.207 0.000 1.182 268 Y CB -0.611 37.712 38.460 -0.229 0.000 0.983 268 Y HN 0.544 nan 8.280 nan 0.000 0.524 269 S N 0.695 116.276 115.700 -0.198 0.000 2.382 269 S HA -0.218 4.252 4.470 0.001 0.000 0.228 269 S C 2.154 176.729 174.600 -0.042 0.000 1.027 269 S CA 0.814 58.926 58.200 -0.147 0.000 0.991 269 S CB -0.710 62.340 63.200 -0.249 0.000 0.823 269 S HN 0.391 nan 8.310 nan 0.000 0.469 270 A N 1.899 124.689 122.820 -0.051 0.000 1.930 270 A HA 0.385 4.705 4.320 0.001 0.000 0.217 270 A C 2.507 180.065 177.584 -0.044 0.000 1.175 270 A CA 1.568 53.593 52.037 -0.021 0.000 0.627 270 A CB -1.356 17.636 19.000 -0.013 0.000 0.815 270 A HN 0.881 nan 8.150 nan 0.000 0.443 271 A N -0.241 122.554 122.820 -0.043 0.000 1.930 271 A HA 0.032 4.352 4.320 0.001 0.000 0.217 271 A C 2.121 179.619 177.584 -0.144 0.000 1.175 271 A CA 1.301 53.303 52.037 -0.058 0.000 0.627 271 A CB -0.540 18.453 19.000 -0.012 0.000 0.815 271 A HN 0.458 nan 8.150 nan 0.000 0.443 272 L N -0.695 120.406 121.223 -0.204 0.000 2.042 272 L HA -0.225 4.115 4.340 0.001 0.000 0.210 272 L C 3.105 179.530 176.870 -0.742 0.000 1.076 272 L CA 1.193 55.774 54.840 -0.432 0.000 0.749 272 L CB -0.528 41.283 42.059 -0.412 0.000 0.893 272 L HN 0.438 nan 8.230 nan 0.000 0.432 273 A N -0.123 122.361 122.820 -0.559 0.000 1.877 273 A HA -0.159 4.162 4.320 0.001 0.000 0.216 273 A C 2.538 180.003 177.584 -0.198 0.000 1.186 273 A CA 1.698 53.522 52.037 -0.357 0.000 0.620 273 A CB -0.794 18.230 19.000 0.039 0.000 0.822 273 A HN 0.395 nan 8.150 nan 0.000 0.443 274 A N -0.910 121.829 122.820 -0.135 0.000 1.883 274 A HA -0.211 4.110 4.320 0.001 0.000 0.217 274 A C 2.285 179.814 177.584 -0.092 0.000 1.186 274 A CA 1.811 53.799 52.037 -0.081 0.000 0.624 274 A CB -1.326 17.642 19.000 -0.054 0.000 0.822 274 A HN 0.618 nan 8.150 nan 0.000 0.444 275 C N -1.305 117.916 119.300 -0.131 0.000 2.432 275 C HA -0.028 4.432 4.460 0.001 0.000 0.280 275 C C 2.784 177.702 174.990 -0.119 0.000 1.353 275 C CA 1.270 60.222 59.018 -0.110 0.000 1.766 275 C CB -0.929 26.741 27.740 -0.117 0.000 1.924 275 C HN 0.753 nan 8.230 nan 0.000 0.509 276 Q N 1.159 120.844 119.800 -0.193 0.000 2.083 276 Q HA 0.005 4.346 4.340 0.001 0.000 0.198 276 Q C 1.842 177.813 176.000 -0.048 0.000 0.969 276 Q CA 1.709 57.428 55.803 -0.140 0.000 0.838 276 Q CB -0.396 28.210 28.738 -0.220 0.000 0.900 276 Q HN 0.659 nan 8.270 nan 0.000 0.436 277 I N -0.279 120.264 120.570 -0.045 0.000 2.286 277 I HA -0.039 4.132 4.170 0.001 0.000 0.245 277 I C 0.360 176.470 176.117 -0.011 0.000 1.104 277 I CA 0.874 62.168 61.300 -0.010 0.000 1.397 277 I CB 0.057 38.055 38.000 -0.004 0.000 1.072 277 I HN 0.163 nan 8.210 nan 0.000 0.417 278 A N -0.014 122.793 122.820 -0.021 0.000 2.599 278 A HA 0.472 4.792 4.320 0.001 0.000 0.281 278 A C -2.180 175.400 177.584 -0.007 0.000 1.137 278 A CA -0.906 51.126 52.037 -0.009 0.000 0.767 278 A CB 0.381 19.378 19.000 -0.006 0.000 1.266 278 A HN -0.117 nan 8.150 nan 0.000 0.420 279 P HA -0.100 nan 4.420 nan 0.000 0.222 279 P C 1.592 178.902 177.300 0.017 0.000 1.147 279 P CA 1.675 64.771 63.100 -0.006 0.000 0.790 279 P CB 0.256 31.951 31.700 -0.008 0.000 0.780 280 A N -0.519 122.322 122.820 0.036 0.000 2.178 280 A HA -0.114 4.206 4.320 0.001 0.000 0.218 280 A C 2.199 179.874 177.584 0.151 0.000 1.157 280 A CA 1.198 53.282 52.037 0.078 0.000 0.689 280 A CB -1.556 17.491 19.000 0.078 0.000 0.787 280 A HN 0.075 nan 8.150 nan 0.000 0.465 281 V N -0.374 119.605 119.914 0.108 0.000 2.548 281 V HA -0.202 3.918 4.120 0.001 0.000 0.249 281 V C 2.555 178.758 176.094 0.181 0.000 1.055 281 V CA 2.019 64.413 62.300 0.157 0.000 1.065 281 V CB -0.731 31.125 31.823 0.054 0.000 0.681 281 V HN 0.643 nan 8.190 nan 0.000 0.462 282 R N 1.429 121.972 120.500 0.071 0.000 2.133 282 R HA -0.175 4.166 4.340 0.001 0.000 0.245 282 R C -0.318 175.969 176.300 -0.022 0.000 1.137 282 R CA 2.454 58.562 56.100 0.014 0.000 0.947 282 R CB -1.850 28.438 30.300 -0.020 0.000 0.865 282 R HN 0.422 nan 8.270 nan 0.000 0.437 283 P HA -0.098 nan 4.420 nan 0.000 0.225 283 P C 0.332 177.408 177.300 -0.374 0.000 1.148 283 P CA 1.239 64.180 63.100 -0.265 0.000 0.779 283 P CB -0.099 31.363 31.700 -0.396 0.000 0.780 284 Y N -1.149 119.157 120.300 0.010 0.000 2.500 284 Y HA 0.144 4.694 4.550 0.001 0.000 0.270 284 Y C 1.365 177.287 175.900 0.038 0.000 1.134 284 Y CA -0.167 57.948 58.100 0.025 0.000 1.293 284 Y CB -0.435 38.039 38.460 0.023 0.000 1.063 284 Y HN -0.156 nan 8.280 nan 0.000 0.534 285 L N 1.729 123.024 121.223 0.120 0.000 2.349 285 L HA 0.340 4.681 4.340 0.001 0.000 0.275 285 L C -0.489 176.426 176.870 0.074 0.000 1.115 285 L CA -0.171 54.726 54.840 0.094 0.000 0.820 285 L CB 0.947 43.038 42.059 0.053 0.000 1.135 285 L HN -0.008 nan 8.230 nan 0.000 0.445 286 I N 4.088 124.719 120.570 0.102 0.000 2.478 286 I HA 0.331 4.501 4.170 0.001 0.000 0.287 286 I C -2.276 173.913 176.117 0.119 0.000 1.042 286 I CA -2.097 59.278 61.300 0.125 0.000 1.067 286 I CB 2.288 40.396 38.000 0.180 0.000 1.233 286 I HN 0.350 nan 8.210 nan 0.000 0.431 287 P HA 0.151 nan 4.420 nan 0.000 0.272 287 P C 0.017 177.398 177.300 0.134 0.000 1.230 287 P CA -0.127 62.974 63.100 0.001 0.000 0.788 287 P CB 1.394 32.976 31.700 -0.197 0.000 0.949 288 S N 0.245 116.062 115.700 0.195 0.000 3.226 288 S HA 0.145 4.616 4.470 0.001 0.000 0.195 288 S C 0.700 175.508 174.600 0.346 0.000 0.793 288 S CA -0.052 58.340 58.200 0.319 0.000 0.816 288 S CB -0.589 62.807 63.200 0.325 0.000 0.847 288 S HN 0.757 nan 8.310 nan 0.000 0.630 289 H N -0.193 118.985 119.070 0.180 0.000 2.864 289 H HA 0.622 5.179 4.556 0.001 0.000 0.354 289 H C -1.928 173.512 175.328 0.187 0.000 1.208 289 H CA -1.372 54.788 56.048 0.186 0.000 1.191 289 H CB 0.851 30.718 29.762 0.174 0.000 1.889 289 H HN 0.345 nan 8.280 nan 0.000 0.574 290 F N 2.037 121.878 119.950 -0.183 0.000 2.334 290 F HA 0.243 4.770 4.527 0.001 0.000 0.365 290 F C 0.738 176.427 175.800 -0.184 0.000 1.124 290 F CA -0.320 57.529 58.000 -0.250 0.000 1.166 290 F CB 0.502 39.212 39.000 -0.483 0.000 1.355 290 F HN 0.602 nan 8.300 nan 0.000 0.532 291 S N 3.767 119.440 115.700 -0.046 0.000 2.558 291 S HA 0.254 4.724 4.470 0.001 0.000 0.291 291 S C 1.260 175.998 174.600 0.230 0.000 1.306 291 S CA 0.142 58.384 58.200 0.071 0.000 1.056 291 S CB 0.742 63.948 63.200 0.010 0.000 0.836 291 S HN 0.821 nan 8.310 nan 0.000 0.504 292 A N 3.160 126.080 122.820 0.167 0.000 2.238 292 A HA 0.203 4.523 4.320 0.001 0.000 0.208 292 A C 0.685 178.291 177.584 0.036 0.000 1.177 292 A CA 0.151 52.254 52.037 0.110 0.000 0.804 292 A CB -0.393 18.657 19.000 0.084 0.000 0.823 292 A HN 0.867 nan 8.150 nan 0.000 0.482 293 E N 0.378 120.570 120.200 -0.013 0.000 2.360 293 E HA 0.177 4.528 4.350 0.001 0.000 0.269 293 E C 1.164 177.651 176.600 -0.189 0.000 1.022 293 E CA 0.005 56.287 56.400 -0.196 0.000 0.887 293 E CB 0.746 30.173 29.700 -0.455 0.000 0.990 293 E HN 0.306 nan 8.360 nan 0.000 0.426 294 K N 2.883 123.156 120.400 -0.212 0.000 2.052 294 K HA -0.201 4.119 4.320 0.001 0.000 0.215 294 K C 1.434 177.976 176.600 -0.096 0.000 1.053 294 K CA 1.978 58.188 56.287 -0.128 0.000 0.934 294 K CB -0.455 31.969 32.500 -0.126 0.000 0.717 294 K HN 0.648 nan 8.250 nan 0.000 0.450 295 G N -0.765 107.896 108.800 -0.231 0.000 2.848 295 G HA2 0.041 4.001 3.960 0.001 0.000 0.208 295 G HA3 0.041 4.001 3.960 0.001 0.000 0.208 295 G C 1.266 176.324 174.900 0.263 0.000 1.152 295 G CA 0.498 45.611 45.100 0.023 0.000 0.789 295 G HN 0.438 nan 8.290 nan 0.000 0.531 296 A N 1.179 124.116 122.820 0.196 0.000 1.873 296 A HA -0.025 4.295 4.320 0.001 0.000 0.218 296 A C 2.730 180.351 177.584 0.062 0.000 1.193 296 A CA 2.733 54.961 52.037 0.317 0.000 0.629 296 A CB -0.824 18.341 19.000 0.274 0.000 0.826 296 A HN 0.532 nan 8.150 nan 0.000 0.447 297 R N -0.192 120.396 120.500 0.148 0.000 2.083 297 R HA -0.060 4.281 4.340 0.001 0.000 0.237 297 R C 2.128 178.475 176.300 0.079 0.000 1.137 297 R CA 1.838 58.026 56.100 0.146 0.000 0.951 297 R CB -1.480 28.988 30.300 0.280 0.000 0.851 297 R HN 0.655 nan 8.270 nan 0.000 0.434 298 I N 0.500 121.144 120.570 0.124 0.000 2.179 298 I HA -0.238 3.932 4.170 0.001 0.000 0.242 298 I C 3.128 179.342 176.117 0.162 0.000 1.088 298 I CA 1.393 62.787 61.300 0.156 0.000 1.357 298 I CB -0.402 37.673 38.000 0.124 0.000 1.051 298 I HN 0.496 nan 8.210 nan 0.000 0.409 299 A N 0.830 123.717 122.820 0.112 0.000 1.883 299 A HA -0.201 4.119 4.320 0.001 0.000 0.217 299 A C 2.288 179.815 177.584 -0.095 0.000 1.186 299 A CA 1.600 53.666 52.037 0.048 0.000 0.624 299 A CB -0.972 18.120 19.000 0.153 0.000 0.822 299 A HN 0.398 nan 8.150 nan 0.000 0.444 300 L N -0.917 120.137 121.223 -0.282 0.000 2.083 300 L HA -0.183 4.157 4.340 0.001 0.000 0.209 300 L C 3.081 179.834 176.870 -0.195 0.000 1.083 300 L CA 0.938 55.526 54.840 -0.420 0.000 0.752 300 L CB -0.504 41.159 42.059 -0.660 0.000 0.899 300 L HN 0.456 nan 8.230 nan 0.000 0.433 301 A N -0.864 121.914 122.820 -0.068 0.000 1.902 301 A HA -0.225 4.095 4.320 0.001 0.000 0.217 301 A C 2.090 179.609 177.584 -0.107 0.000 1.181 301 A CA 1.370 53.372 52.037 -0.057 0.000 0.623 301 A CB -0.810 18.186 19.000 -0.006 0.000 0.818 301 A HN 0.467 nan 8.150 nan 0.000 0.443 302 H N -0.865 118.161 119.070 -0.073 0.000 2.457 302 H HA 0.043 4.599 4.556 0.001 0.000 0.294 302 H C 1.552 176.826 175.328 -0.090 0.000 1.064 302 H CA 1.308 57.320 56.048 -0.060 0.000 1.330 302 H CB 0.032 29.777 29.762 -0.028 0.000 1.395 302 H HN 0.399 nan 8.280 nan 0.000 0.541 303 L N 0.379 121.580 121.223 -0.037 0.000 2.558 303 L HA -0.006 4.335 4.340 0.001 0.000 0.225 303 L C 0.590 177.396 176.870 -0.106 0.000 1.128 303 L CA 0.001 54.786 54.840 -0.091 0.000 0.868 303 L CB 0.227 42.200 42.059 -0.144 0.000 1.006 303 L HN 0.045 nan 8.230 nan 0.000 0.454 304 S N 0.149 115.781 115.700 -0.113 0.000 3.706 304 S HA -0.209 4.262 4.470 0.001 0.000 0.363 304 S C 0.035 174.564 174.600 -0.118 0.000 0.999 304 S CA 0.778 58.913 58.200 -0.108 0.000 1.143 304 S CB -1.683 61.464 63.200 -0.088 0.000 0.902 304 S HN 0.393 nan 8.310 nan 0.000 0.476 305 M N 0.685 120.187 119.600 -0.163 0.000 2.465 305 M HA 0.580 5.061 4.480 0.001 0.000 0.316 305 M C 0.061 176.238 176.300 -0.206 0.000 1.121 305 M CA -0.025 55.160 55.300 -0.191 0.000 0.934 305 M CB 2.150 34.603 32.600 -0.244 0.000 1.692 305 M HN 0.353 nan 8.290 nan 0.000 0.444 306 E N 3.171 123.261 120.200 -0.184 0.000 2.186 306 E HA 0.584 4.935 4.350 0.001 0.000 0.255 306 E C -2.970 173.503 176.600 -0.212 0.000 0.881 306 E CA -1.966 54.363 56.400 -0.119 0.000 0.752 306 E CB 0.558 30.234 29.700 -0.040 0.000 1.176 306 E HN 0.338 nan 8.360 nan 0.000 0.421 307 P HA 0.161 nan 4.420 nan 0.000 0.270 307 P C -0.034 177.234 177.300 -0.053 0.000 1.223 307 P CA -0.131 62.866 63.100 -0.171 0.000 0.785 307 P CB 0.521 32.186 31.700 -0.058 0.000 0.923 308 Y N -0.173 120.247 120.300 0.199 0.000 2.314 308 Y HA 0.113 4.664 4.550 0.001 0.000 0.294 308 Y C 1.151 177.216 175.900 0.276 0.000 1.119 308 Y CA 0.762 58.982 58.100 0.200 0.000 1.179 308 Y CB -0.333 38.211 38.460 0.140 0.000 1.025 308 Y HN 0.091 nan 8.280 nan 0.000 0.541 309 L N 0.755 122.257 121.223 0.464 0.000 2.282 309 L HA 0.319 4.660 4.340 0.001 0.000 0.288 309 L C -1.015 176.152 176.870 0.494 0.000 1.033 309 L CA -0.563 54.535 54.840 0.429 0.000 0.807 309 L CB 0.884 43.150 42.059 0.345 0.000 1.209 309 L HN 0.058 nan 8.230 nan 0.000 0.423 310 H N 5.099 124.283 119.070 0.189 0.000 2.643 310 H HA 0.344 4.900 4.556 0.001 0.000 0.259 310 H C 0.170 175.576 175.328 0.131 0.000 1.298 310 H CA -0.482 55.657 56.048 0.150 0.000 1.301 310 H CB 0.911 30.702 29.762 0.047 0.000 1.422 310 H HN 0.462 nan 8.280 nan 0.000 0.521 311 M N 0.727 120.476 119.600 0.247 0.000 2.306 311 M HA 0.305 4.786 4.480 0.001 0.000 0.292 311 M C 1.106 177.493 176.300 0.145 0.000 1.018 311 M CA 0.126 55.529 55.300 0.172 0.000 1.007 311 M CB -0.125 32.557 32.600 0.138 0.000 1.510 311 M HN 0.623 nan 8.290 nan 0.000 0.537 312 A N 1.234 124.151 122.820 0.162 0.000 2.832 312 A HA -0.223 4.098 4.320 0.001 0.000 0.280 312 A C 0.340 178.007 177.584 0.140 0.000 1.464 312 A CA 0.802 52.916 52.037 0.128 0.000 0.804 312 A CB -2.268 16.779 19.000 0.079 0.000 1.020 312 A HN 0.555 nan 8.150 nan 0.000 0.563 313 M N -0.854 118.870 119.600 0.206 0.000 2.250 313 M HA 0.470 4.951 4.480 0.001 0.000 0.344 313 M C 1.276 177.701 176.300 0.207 0.000 1.150 313 M CA 0.702 56.094 55.300 0.155 0.000 1.147 313 M CB 0.710 33.317 32.600 0.013 0.000 1.498 313 M HN 0.505 nan 8.290 nan 0.000 0.461 314 R N 1.584 122.159 120.500 0.125 0.000 2.470 314 R HA 0.182 4.522 4.340 0.001 0.000 0.354 314 R C -0.374 175.969 176.300 0.072 0.000 1.058 314 R CA -0.271 55.895 56.100 0.109 0.000 1.183 314 R CB -0.371 29.971 30.300 0.070 0.000 1.398 314 R HN 0.621 nan 8.270 nan 0.000 0.679 315 L N 0.494 121.755 121.223 0.064 0.000 2.221 315 L HA 0.462 4.803 4.340 0.001 0.000 0.202 315 L C 0.978 177.877 176.870 0.049 0.000 1.074 315 L CA 2.218 57.084 54.840 0.044 0.000 0.795 315 L CB 0.060 42.133 42.059 0.024 0.000 0.960 315 L HN 0.612 nan 8.230 nan 0.000 0.458 316 G N -0.368 108.467 108.800 0.059 0.000 2.527 316 G HA2 -0.268 3.693 3.960 0.001 0.000 0.227 316 G HA3 -0.268 3.693 3.960 0.001 0.000 0.227 316 G C 0.260 175.187 174.900 0.045 0.000 1.291 316 G CA 0.067 45.201 45.100 0.058 0.000 0.904 316 G HN 0.494 nan 8.290 nan 0.000 0.577 317 E N -1.844 118.385 120.200 0.048 0.000 3.916 317 E HA -0.219 4.132 4.350 0.001 0.000 0.331 317 E C 1.594 178.226 176.600 0.053 0.000 0.729 317 E CA 1.890 58.319 56.400 0.048 0.000 1.222 317 E CB -1.644 28.080 29.700 0.040 0.000 1.633 317 E HN 2.798 nan 8.360 nan 0.000 0.437 318 G N -0.017 108.817 108.800 0.056 0.000 2.141 318 G HA2 -0.360 3.600 3.960 0.001 0.000 0.231 318 G HA3 -0.360 3.600 3.960 0.001 0.000 0.231 318 G C 0.865 175.794 174.900 0.048 0.000 0.984 318 G CA 1.132 46.272 45.100 0.067 0.000 0.660 318 G HN 0.791 nan 8.290 nan 0.000 0.525 319 S N -0.489 115.223 115.700 0.020 0.000 2.382 319 S HA 0.076 4.546 4.470 0.001 0.000 0.228 319 S C 2.489 177.054 174.600 -0.058 0.000 1.027 319 S CA 1.782 59.973 58.200 -0.015 0.000 0.991 319 S CB -0.683 62.500 63.200 -0.028 0.000 0.823 319 S HN 1.532 nan 8.310 nan 0.000 0.469 320 G N 1.520 110.243 108.800 -0.129 0.000 2.408 320 G HA2 0.129 4.089 3.960 0.001 0.000 0.217 320 G HA3 0.129 4.089 3.960 0.001 0.000 0.217 320 G C 1.678 176.608 174.900 0.050 0.000 1.150 320 G CA 0.763 45.734 45.100 -0.214 0.000 0.776 320 G HN 0.761 nan 8.290 nan 0.000 0.542 321 A N 1.414 124.297 122.820 0.106 0.000 1.892 321 A HA 0.144 4.464 4.320 0.001 0.000 0.218 321 A C 2.840 180.479 177.584 0.092 0.000 1.188 321 A CA 2.562 54.675 52.037 0.127 0.000 0.631 321 A CB -0.950 18.124 19.000 0.124 0.000 0.822 321 A HN 0.837 nan 8.150 nan 0.000 0.447 322 A N -0.812 122.046 122.820 0.063 0.000 1.902 322 A HA -0.055 4.265 4.320 0.001 0.000 0.217 322 A C 2.138 179.747 177.584 0.041 0.000 1.181 322 A CA 1.745 53.810 52.037 0.048 0.000 0.623 322 A CB -0.618 18.404 19.000 0.037 0.000 0.818 322 A HN 0.707 nan 8.150 nan 0.000 0.443 323 L N -0.593 120.650 121.223 0.033 0.000 2.191 323 L HA -0.016 4.325 4.340 0.001 0.000 0.212 323 L C 2.449 179.355 176.870 0.059 0.000 1.103 323 L CA 1.903 56.763 54.840 0.033 0.000 0.769 323 L CB -0.364 41.700 42.059 0.008 0.000 0.908 323 L HN 0.324 nan 8.230 nan 0.000 0.438 324 A N -1.509 121.363 122.820 0.088 0.000 2.178 324 A HA -0.011 4.310 4.320 0.001 0.000 0.211 324 A C 2.143 179.765 177.584 0.063 0.000 1.157 324 A CA 0.724 52.824 52.037 0.105 0.000 0.780 324 A CB -0.461 18.651 19.000 0.186 0.000 0.828 324 A HN 0.464 nan 8.150 nan 0.000 0.476 325 M N 0.015 119.647 119.600 0.053 0.000 2.106 325 M HA -0.129 4.351 4.480 0.001 0.000 0.259 325 M C -0.745 175.563 176.300 0.013 0.000 1.068 325 M CA 1.848 57.167 55.300 0.032 0.000 1.100 325 M CB -1.230 31.386 32.600 0.027 0.000 1.351 325 M HN 0.158 nan 8.290 nan 0.000 0.404 326 P HA -0.081 nan 4.420 nan 0.000 0.220 326 P C 1.295 178.589 177.300 -0.011 0.000 1.148 326 P CA 1.244 64.347 63.100 0.004 0.000 0.803 326 P CB -0.226 31.480 31.700 0.010 0.000 0.782 327 I N -1.438 119.116 120.570 -0.026 0.000 2.315 327 I HA -0.170 4.001 4.170 0.001 0.000 0.248 327 I C 2.153 178.216 176.117 -0.091 0.000 1.117 327 I CA 1.100 62.351 61.300 -0.081 0.000 1.404 327 I CB -0.635 37.276 38.000 -0.150 0.000 1.071 327 I HN -0.184 nan 8.210 nan 0.000 0.419 328 V N 0.806 120.685 119.914 -0.057 0.000 2.343 328 V HA -0.257 3.864 4.120 0.001 0.000 0.247 328 V C 2.309 178.394 176.094 -0.016 0.000 1.051 328 V CA 1.849 64.127 62.300 -0.037 0.000 1.036 328 V CB -0.682 31.139 31.823 -0.003 0.000 0.654 328 V HN 0.438 nan 8.190 nan 0.000 0.451 329 E N 0.356 120.553 120.200 -0.006 0.000 2.153 329 E HA -0.168 4.182 4.350 0.001 0.000 0.194 329 E C 2.312 178.925 176.600 0.022 0.000 0.988 329 E CA 1.173 57.579 56.400 0.010 0.000 0.811 329 E CB -0.298 29.407 29.700 0.008 0.000 0.746 329 E HN 0.615 nan 8.360 nan 0.000 0.466 330 A N 1.587 124.410 122.820 0.005 0.000 1.933 330 A HA -0.095 4.226 4.320 0.001 0.000 0.218 330 A C 2.406 180.006 177.584 0.026 0.000 1.175 330 A CA 1.563 53.607 52.037 0.011 0.000 0.628 330 A CB -0.525 18.468 19.000 -0.011 0.000 0.814 330 A HN 0.288 nan 8.150 nan 0.000 0.444 331 A N -1.004 121.821 122.820 0.007 0.000 1.933 331 A HA -0.148 4.172 4.320 0.001 0.000 0.218 331 A C 2.268 179.902 177.584 0.083 0.000 1.175 331 A CA 1.667 53.720 52.037 0.025 0.000 0.628 331 A CB -1.167 17.824 19.000 -0.015 0.000 0.814 331 A HN 0.611 nan 8.150 nan 0.000 0.444 332 C N -1.110 118.244 119.300 0.090 0.000 2.446 332 C HA 0.134 4.595 4.460 0.001 0.000 0.277 332 C C 3.297 178.466 174.990 0.299 0.000 1.275 332 C CA 0.563 59.694 59.018 0.187 0.000 1.727 332 C CB -1.306 26.528 27.740 0.157 0.000 2.010 332 C HN 0.709 nan 8.230 nan 0.000 0.486 333 A N 0.697 123.627 122.820 0.184 0.000 1.877 333 A HA -0.248 4.072 4.320 0.001 0.000 0.216 333 A C 2.235 179.913 177.584 0.157 0.000 1.186 333 A CA 2.084 54.219 52.037 0.163 0.000 0.620 333 A CB -0.790 18.264 19.000 0.090 0.000 0.822 333 A HN 0.648 nan 8.150 nan 0.000 0.443 334 M N -1.660 118.015 119.600 0.125 0.000 2.065 334 M HA -0.183 4.297 4.480 0.001 0.000 0.259 334 M C 2.119 178.489 176.300 0.117 0.000 1.069 334 M CA 2.522 57.879 55.300 0.096 0.000 1.110 334 M CB -0.391 32.255 32.600 0.077 0.000 1.328 334 M HN 0.414 nan 8.290 nan 0.000 0.405 335 F N 0.674 120.623 119.950 -0.001 0.000 2.095 335 F HA -0.285 4.242 4.527 0.000 0.000 0.298 335 F C 2.313 178.073 175.800 -0.065 0.000 1.104 335 F CA 2.096 60.061 58.000 -0.059 0.000 1.232 335 F CB -0.416 38.450 39.000 -0.224 0.000 0.987 335 F HN 0.326 nan 8.300 nan 0.000 0.475 336 H N -1.027 118.207 119.070 0.274 0.000 2.525 336 H HA 0.140 4.697 4.556 0.001 0.000 0.275 336 H C 1.162 176.533 175.328 0.071 0.000 0.984 336 H CA 1.341 57.481 56.048 0.153 0.000 1.264 336 H CB -0.255 29.613 29.762 0.177 0.000 1.432 336 H HN 0.460 nan 8.280 nan 0.000 0.549 337 N N -0.264 118.538 118.700 0.169 0.000 2.250 337 N HA 0.100 4.840 4.740 0.001 0.000 0.190 337 N C 0.272 175.807 175.510 0.042 0.000 1.116 337 N CA -0.179 52.929 53.050 0.097 0.000 0.881 337 N CB 0.833 39.372 38.487 0.086 0.000 1.006 337 N HN 0.018 nan 8.380 nan 0.000 0.491 338 M N 1.257 120.866 119.600 0.016 0.000 2.240 338 M HA 0.142 4.623 4.480 0.001 0.000 0.333 338 M C 1.047 177.322 176.300 -0.042 0.000 1.110 338 M CA -0.193 55.094 55.300 -0.022 0.000 1.173 338 M CB 0.610 33.179 32.600 -0.051 0.000 1.458 338 M HN 0.110 nan 8.290 nan 0.000 0.458 339 G N 1.576 110.351 108.800 -0.042 0.000 2.616 339 G HA2 0.307 4.267 3.960 0.001 0.000 0.268 339 G HA3 0.307 4.267 3.960 0.001 0.000 0.268 339 G C -0.868 173.981 174.900 -0.085 0.000 1.213 339 G CA -0.566 44.505 45.100 -0.047 0.000 0.926 339 G HN 0.742 nan 8.290 nan 0.000 0.523 340 E N -0.334 119.818 120.200 -0.080 0.000 2.195 340 E HA 0.282 4.633 4.350 0.001 0.000 0.271 340 E C 1.068 177.624 176.600 -0.074 0.000 0.923 340 E CA -0.682 55.656 56.400 -0.104 0.000 0.790 340 E CB 2.489 32.129 29.700 -0.101 0.000 1.155 340 E HN 0.296 nan 8.360 nan 0.000 0.402 341 L N 1.635 122.811 121.223 -0.078 0.000 2.013 341 L HA -0.282 4.058 4.340 0.001 0.000 0.212 341 L C 2.346 179.190 176.870 -0.043 0.000 1.073 341 L CA 1.728 56.534 54.840 -0.056 0.000 0.753 341 L CB -0.452 41.573 42.059 -0.057 0.000 0.890 341 L HN 0.726 nan 8.230 nan 0.000 0.432 342 A N -0.213 122.581 122.820 -0.044 0.000 1.986 342 A HA -0.060 4.261 4.320 0.001 0.000 0.220 342 A C 1.517 179.086 177.584 -0.025 0.000 1.171 342 A CA 1.490 53.508 52.037 -0.032 0.000 0.640 342 A CB -0.655 18.326 19.000 -0.031 0.000 0.811 342 A HN 0.417 nan 8.150 nan 0.000 0.451 346 I N 0.000 120.559 120.570 -0.018 0.000 2.984 346 I HA 0.000 4.171 4.170 0.001 0.000 0.288 346 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 346 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 346 I HN 0.000 nan 8.210 nan 0.000 0.494