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 1l5f_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHALLRDIPA PDAEAMARTQ QHIDGLLKPP GSLGRLETLA VQLAGMPGLN DATA SEQUENCE GTPQVGEKAV LVMCADHGVW DEGVAVSPKI VTAIQAANMT RGTTGVCVLA DATA SEQUENCE AQAGAKVHVI DVGIDAEPIP GVVNMRVARG CGNIAVGPAM SRLQAEALLL DATA SEQUENCE EVSRYTcDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARcGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA SNIVLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.008 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 5 H N -0.262 118.805 119.070 -0.005 0.000 2.457 5 H HA 0.469 5.026 4.556 0.001 0.000 0.294 5 H C 1.880 177.205 175.328 -0.006 0.000 1.064 5 H CA 2.423 58.469 56.048 -0.004 0.000 1.330 5 H CB -0.453 29.308 29.762 -0.001 0.000 1.395 5 H HN 0.598 nan 8.280 nan 0.000 0.541 6 A N 0.282 123.097 122.820 -0.008 0.000 1.929 6 A HA 0.164 4.485 4.320 0.001 0.000 0.216 6 A C 2.526 180.101 177.584 -0.015 0.000 1.176 6 A CA 1.432 53.463 52.037 -0.010 0.000 0.628 6 A CB -0.567 18.427 19.000 -0.010 0.000 0.816 6 A HN 0.606 nan 8.150 nan 0.000 0.444 7 L N 0.197 121.409 121.223 -0.018 0.000 1.970 7 L HA -0.163 4.178 4.340 0.001 0.000 0.212 7 L C 2.288 179.142 176.870 -0.027 0.000 1.071 7 L CA 2.033 56.856 54.840 -0.027 0.000 0.751 7 L CB -0.555 41.487 42.059 -0.030 0.000 0.889 7 L HN 0.405 nan 8.230 nan 0.000 0.432 8 L N -0.637 120.574 121.223 -0.019 0.000 2.083 8 L HA -0.193 4.147 4.340 0.001 0.000 0.209 8 L C 2.829 179.694 176.870 -0.008 0.000 1.083 8 L CA 1.654 56.485 54.840 -0.014 0.000 0.752 8 L CB -0.810 41.245 42.059 -0.007 0.000 0.899 8 L HN 0.370 nan 8.230 nan 0.000 0.433 9 R N 0.466 120.962 120.500 -0.007 0.000 2.096 9 R HA -0.159 4.181 4.340 0.001 0.000 0.235 9 R C 0.946 177.244 176.300 -0.003 0.000 1.127 9 R CA 1.714 57.812 56.100 -0.003 0.000 0.968 9 R CB -0.058 30.240 30.300 -0.003 0.000 0.861 9 R HN 0.315 nan 8.270 nan 0.000 0.440 10 D N 0.313 120.707 120.400 -0.010 0.000 2.328 10 D HA 0.110 4.750 4.640 0.001 0.000 0.221 10 D C 0.111 176.400 176.300 -0.019 0.000 1.072 10 D CA 0.163 54.156 54.000 -0.013 0.000 0.850 10 D CB 0.114 40.903 40.800 -0.018 0.000 0.922 10 D HN 0.251 nan 8.370 nan 0.000 0.516 11 I N 3.517 124.077 120.570 -0.018 0.000 2.598 11 I HA 0.036 4.207 4.170 0.001 0.000 0.284 11 I C -1.723 174.409 176.117 0.024 0.000 1.140 11 I CA -1.288 59.997 61.300 -0.026 0.000 1.420 11 I CB 0.479 38.473 38.000 -0.010 0.000 1.387 11 I HN -0.206 nan 8.210 nan 0.000 0.553 12 P HA 0.208 nan 4.420 nan 0.000 0.275 12 P C -0.694 176.715 177.300 0.181 0.000 1.228 12 P CA -0.435 62.719 63.100 0.091 0.000 0.786 12 P CB 1.109 32.855 31.700 0.078 0.000 0.927 13 A N 4.497 127.386 122.820 0.115 0.000 2.287 13 A HA 0.561 4.882 4.320 0.001 0.000 0.273 13 A C -2.121 175.511 177.584 0.080 0.000 1.091 13 A CA -1.377 50.714 52.037 0.089 0.000 0.817 13 A CB -1.229 17.796 19.000 0.042 0.000 1.069 13 A HN 0.417 nan 8.150 nan 0.000 0.492 14 P HA 0.145 nan 4.420 nan 0.000 0.272 14 P C -0.919 176.377 177.300 -0.007 0.000 1.223 14 P CA -0.108 62.967 63.100 -0.041 0.000 0.784 14 P CB 0.452 32.077 31.700 -0.126 0.000 0.923 15 D N 1.725 122.124 120.400 -0.001 0.000 2.453 15 D HA 0.202 4.843 4.640 0.001 0.000 0.223 15 D C 1.111 177.408 176.300 -0.005 0.000 1.183 15 D CA -0.220 53.783 54.000 0.005 0.000 0.933 15 D CB 0.280 41.088 40.800 0.013 0.000 1.038 15 D HN 0.258 nan 8.370 nan 0.000 0.513 16 A N 4.158 126.976 122.820 -0.004 0.000 1.978 16 A HA -0.190 4.130 4.320 0.001 0.000 0.220 16 A C 1.944 179.530 177.584 0.004 0.000 1.170 16 A CA 1.053 53.088 52.037 -0.004 0.000 0.636 16 A CB -0.289 18.709 19.000 -0.003 0.000 0.810 16 A HN 0.583 nan 8.150 nan 0.000 0.448 17 E N 0.427 120.632 120.200 0.007 0.000 2.051 17 E HA -0.149 4.201 4.350 0.001 0.000 0.192 17 E C 2.217 178.827 176.600 0.016 0.000 0.991 17 E CA 1.390 57.797 56.400 0.013 0.000 0.799 17 E CB -0.372 29.336 29.700 0.013 0.000 0.748 17 E HN 0.473 nan 8.360 nan 0.000 0.449 18 A N 0.803 123.629 122.820 0.011 0.000 1.930 18 A HA -0.127 4.194 4.320 0.001 0.000 0.217 18 A C 2.375 179.964 177.584 0.008 0.000 1.175 18 A CA 1.624 53.666 52.037 0.009 0.000 0.627 18 A CB -0.499 18.498 19.000 -0.005 0.000 0.815 18 A HN 0.286 nan 8.150 nan 0.000 0.443 19 M N -0.533 119.068 119.600 0.000 0.000 2.117 19 M HA -0.139 4.342 4.480 0.001 0.000 0.262 19 M C 2.533 178.850 176.300 0.028 0.000 1.065 19 M CA 1.418 56.719 55.300 0.002 0.000 1.114 19 M CB -0.422 32.172 32.600 -0.010 0.000 1.361 19 M HN 0.476 nan 8.290 nan 0.000 0.408 20 A N 0.498 123.335 122.820 0.028 0.000 1.902 20 A HA -0.148 4.173 4.320 0.001 0.000 0.217 20 A C 2.169 179.789 177.584 0.059 0.000 1.181 20 A CA 1.510 53.569 52.037 0.037 0.000 0.623 20 A CB -0.601 18.415 19.000 0.027 0.000 0.818 20 A HN 0.417 nan 8.150 nan 0.000 0.443 21 R N -1.065 119.473 120.500 0.064 0.000 2.096 21 R HA -0.078 4.263 4.340 0.001 0.000 0.235 21 R C 2.220 178.616 176.300 0.158 0.000 1.127 21 R CA 1.701 57.856 56.100 0.091 0.000 0.968 21 R CB -0.599 29.747 30.300 0.077 0.000 0.861 21 R HN 0.527 nan 8.270 nan 0.000 0.440 22 T N 0.654 115.306 114.554 0.163 0.000 2.737 22 T HA -0.184 4.167 4.350 0.001 0.000 0.265 22 T C 1.707 176.578 174.700 0.285 0.000 1.038 22 T CA 1.395 63.672 62.100 0.295 0.000 1.144 22 T CB -0.143 68.790 68.868 0.107 0.000 0.866 22 T HN 0.164 nan 8.240 nan 0.000 0.434 23 Q N 1.349 121.240 119.800 0.151 0.000 2.084 23 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 23 Q C 2.585 178.640 176.000 0.091 0.000 0.978 23 Q CA 2.561 58.429 55.803 0.108 0.000 0.844 23 Q CB -0.836 27.940 28.738 0.063 0.000 0.898 23 Q HN 0.645 nan 8.270 nan 0.000 0.426 24 Q N -0.000 119.853 119.800 0.089 0.000 2.096 24 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 24 Q C 2.070 178.097 176.000 0.046 0.000 0.982 24 Q CA 1.901 57.738 55.803 0.058 0.000 0.850 24 Q CB -1.391 27.382 28.738 0.059 0.000 0.901 24 Q HN 0.797 nan 8.270 nan 0.000 0.422 25 H N -0.298 118.764 119.070 -0.014 0.000 2.353 25 H HA 0.021 4.578 4.556 0.001 0.000 0.300 25 H C 2.121 177.352 175.328 -0.162 0.000 1.090 25 H CA 1.571 57.544 56.048 -0.124 0.000 1.327 25 H CB 0.036 29.658 29.762 -0.232 0.000 1.383 25 H HN 0.530 nan 8.280 nan 0.000 0.508 26 I N 0.795 121.337 120.570 -0.047 0.000 2.315 26 I HA -0.234 3.937 4.170 0.001 0.000 0.248 26 I C 1.935 177.994 176.117 -0.097 0.000 1.117 26 I CA 1.124 62.384 61.300 -0.066 0.000 1.404 26 I CB -0.208 37.847 38.000 0.091 0.000 1.071 26 I HN 0.157 nan 8.210 nan 0.000 0.419 27 D N 0.863 121.225 120.400 -0.063 0.000 2.178 27 D HA -0.105 4.535 4.640 0.001 0.000 0.202 27 D C 2.063 178.306 176.300 -0.094 0.000 0.974 27 D CA 1.318 55.284 54.000 -0.057 0.000 0.841 27 D CB -0.282 40.501 40.800 -0.028 0.000 0.953 27 D HN 0.379 nan 8.370 nan 0.000 0.478 28 G N -0.269 108.440 108.800 -0.152 0.000 2.985 28 G HA2 0.152 4.113 3.960 0.001 0.000 0.209 28 G HA3 0.152 4.113 3.960 0.001 0.000 0.209 28 G C 0.708 175.485 174.900 -0.205 0.000 1.165 28 G CA -0.239 44.762 45.100 -0.165 0.000 0.776 28 G HN 0.150 nan 8.290 nan 0.000 0.541 29 L N -0.010 121.075 121.223 -0.230 0.000 2.472 29 L HA 0.212 4.553 4.340 0.001 0.000 0.260 29 L C 0.689 177.486 176.870 -0.121 0.000 1.209 29 L CA -1.016 53.699 54.840 -0.209 0.000 0.817 29 L CB 0.756 42.693 42.059 -0.203 0.000 1.106 29 L HN -0.056 nan 8.230 nan 0.000 0.479 30 L N 3.247 124.412 121.223 -0.097 0.000 2.450 30 L HA 0.073 4.413 4.340 0.001 0.000 0.256 30 L C -0.029 176.813 176.870 -0.047 0.000 1.374 30 L CA 0.859 55.661 54.840 -0.063 0.000 1.210 30 L CB -1.711 40.317 42.059 -0.051 0.000 1.394 30 L HN 0.599 nan 8.230 nan 0.000 0.438 31 K N 1.616 121.988 120.400 -0.046 0.000 2.736 31 K HA 0.503 4.824 4.320 0.001 0.000 0.290 31 K C -3.101 173.481 176.600 -0.030 0.000 1.033 31 K CA -1.627 54.641 56.287 -0.032 0.000 0.852 31 K CB 0.290 32.773 32.500 -0.029 0.000 1.494 31 K HN -0.223 nan 8.250 nan 0.000 0.378 32 P HA 0.200 nan 4.420 nan 0.000 0.271 32 P C -2.507 174.782 177.300 -0.017 0.000 1.220 32 P CA -0.862 62.228 63.100 -0.018 0.000 0.768 32 P CB 0.004 31.697 31.700 -0.012 0.000 0.848 33 P HA -0.048 nan 4.420 nan 0.000 0.261 33 P C 1.082 178.378 177.300 -0.007 0.000 1.173 33 P CA 1.620 64.711 63.100 -0.016 0.000 0.760 33 P CB 0.037 31.728 31.700 -0.015 0.000 0.783 34 G N 2.853 111.652 108.800 -0.002 0.000 2.189 34 G HA2 -0.336 3.625 3.960 0.001 0.000 0.267 34 G HA3 -0.336 3.625 3.960 0.001 0.000 0.267 34 G C 1.256 176.160 174.900 0.007 0.000 0.975 34 G CA 0.674 45.778 45.100 0.006 0.000 0.644 34 G HN 0.587 nan 8.290 nan 0.000 0.537 35 S N -0.555 115.146 115.700 0.002 0.000 2.447 35 S HA 0.177 4.648 4.470 0.001 0.000 0.233 35 S C 1.899 176.503 174.600 0.007 0.000 1.006 35 S CA 1.185 59.387 58.200 0.003 0.000 0.957 35 S CB -0.085 63.114 63.200 -0.003 0.000 0.773 35 S HN 0.499 nan 8.310 nan 0.000 0.507 36 L N 1.437 122.666 121.223 0.009 0.000 2.629 36 L HA 0.284 4.625 4.340 0.001 0.000 0.230 36 L C 1.966 178.850 176.870 0.022 0.000 1.151 36 L CA 0.034 54.882 54.840 0.013 0.000 0.924 36 L CB -1.084 40.982 42.059 0.012 0.000 1.137 36 L HN 0.562 nan 8.230 nan 0.000 0.457 37 G N 1.333 110.149 108.800 0.027 0.000 2.700 37 G HA2 -0.467 3.494 3.960 0.001 0.000 0.350 37 G HA3 -0.467 3.494 3.960 0.001 0.000 0.350 37 G C 1.037 175.970 174.900 0.054 0.000 1.250 37 G CA 1.015 46.139 45.100 0.039 0.000 0.978 37 G HN 0.379 nan 8.290 nan 0.000 0.551 38 R N -0.324 120.225 120.500 0.081 0.000 2.285 38 R HA 0.158 4.499 4.340 0.001 0.000 0.213 38 R C 2.600 178.939 176.300 0.066 0.000 1.068 38 R CA 0.981 57.157 56.100 0.126 0.000 1.004 38 R CB -0.343 30.110 30.300 0.255 0.000 0.873 38 R HN 0.341 nan 8.270 nan 0.000 0.467 39 L N 0.901 122.134 121.223 0.018 0.000 2.109 39 L HA -0.097 4.244 4.340 0.001 0.000 0.207 39 L C 1.563 178.444 176.870 0.018 0.000 1.086 39 L CA 1.761 56.589 54.840 -0.019 0.000 0.760 39 L CB -0.130 41.920 42.059 -0.015 0.000 0.910 39 L HN 0.147 nan 8.230 nan 0.000 0.437 40 E N -1.290 118.933 120.200 0.038 0.000 2.046 40 E HA -0.181 4.169 4.350 0.001 0.000 0.190 40 E C 1.983 178.615 176.600 0.054 0.000 0.982 40 E CA 1.673 58.106 56.400 0.055 0.000 0.800 40 E CB -0.299 29.430 29.700 0.049 0.000 0.756 40 E HN 0.623 nan 8.360 nan 0.000 0.449 41 T N 0.504 115.090 114.554 0.053 0.000 2.833 41 T HA -0.148 4.203 4.350 0.001 0.000 0.269 41 T C 1.984 176.713 174.700 0.049 0.000 1.054 41 T CA 0.787 62.918 62.100 0.052 0.000 1.135 41 T CB -0.240 68.665 68.868 0.062 0.000 0.869 41 T HN 0.017 nan 8.240 nan 0.000 0.466 42 L N 1.951 123.208 121.223 0.057 0.000 2.027 42 L HA 0.269 4.609 4.340 0.001 0.000 0.206 42 L C 2.872 179.744 176.870 0.003 0.000 1.074 42 L CA 1.785 56.653 54.840 0.046 0.000 0.745 42 L CB -1.361 40.700 42.059 0.003 0.000 0.898 42 L HN 0.339 nan 8.230 nan 0.000 0.433 43 A N -1.067 121.751 122.820 -0.004 0.000 1.908 43 A HA -0.170 4.151 4.320 0.001 0.000 0.218 43 A C 2.269 179.802 177.584 -0.086 0.000 1.181 43 A CA 2.144 54.153 52.037 -0.047 0.000 0.627 43 A CB -1.150 17.866 19.000 0.028 0.000 0.818 43 A HN 0.325 nan 8.150 nan 0.000 0.445 44 V N -0.090 119.810 119.914 -0.023 0.000 2.358 44 V HA -0.298 3.822 4.120 0.001 0.000 0.246 44 V C 2.700 178.766 176.094 -0.046 0.000 1.047 44 V CA 2.226 64.510 62.300 -0.027 0.000 1.035 44 V CB -0.790 31.041 31.823 0.014 0.000 0.658 44 V HN 0.766 nan 8.190 nan 0.000 0.452 45 Q N -0.238 119.543 119.800 -0.032 0.000 2.061 45 Q HA -0.226 4.115 4.340 0.001 0.000 0.204 45 Q C 2.295 178.261 176.000 -0.058 0.000 0.984 45 Q CA 1.977 57.753 55.803 -0.044 0.000 0.846 45 Q CB -0.179 28.549 28.738 -0.017 0.000 0.902 45 Q HN 0.604 nan 8.270 nan 0.000 0.421 46 L N 0.173 121.366 121.223 -0.051 0.000 2.042 46 L HA -0.199 4.142 4.340 0.001 0.000 0.210 46 L C 2.595 179.421 176.870 -0.074 0.000 1.076 46 L CA 1.095 55.905 54.840 -0.050 0.000 0.749 46 L CB -0.661 41.361 42.059 -0.062 0.000 0.893 46 L HN 0.301 nan 8.230 nan 0.000 0.432 47 A N 0.171 122.915 122.820 -0.127 0.000 2.024 47 A HA -0.142 4.178 4.320 0.001 0.000 0.220 47 A C 2.254 179.797 177.584 -0.069 0.000 1.164 47 A CA 1.711 53.664 52.037 -0.139 0.000 0.643 47 A CB -1.039 17.847 19.000 -0.190 0.000 0.806 47 A HN 0.479 nan 8.150 nan 0.000 0.451 48 G N -1.342 107.423 108.800 -0.058 0.000 2.920 48 G HA2 0.247 4.208 3.960 0.001 0.000 0.208 48 G HA3 0.247 4.208 3.960 0.001 0.000 0.208 48 G C 0.626 175.516 174.900 -0.018 0.000 1.159 48 G CA -0.209 44.865 45.100 -0.044 0.000 0.784 48 G HN 0.472 nan 8.290 nan 0.000 0.535 49 M N 1.120 120.729 119.600 0.016 0.000 2.135 49 M HA 0.201 4.682 4.480 0.001 0.000 0.345 49 M C -1.706 174.676 176.300 0.137 0.000 1.340 49 M CA -1.667 53.723 55.300 0.151 0.000 1.162 49 M CB 1.748 34.468 32.600 0.201 0.000 1.570 49 M HN -0.156 nan 8.290 nan 0.000 0.454 50 P HA -0.186 nan 4.420 nan 0.000 0.218 50 P C 1.360 178.697 177.300 0.061 0.000 1.152 50 P CA 1.457 64.610 63.100 0.088 0.000 0.857 50 P CB 0.053 31.807 31.700 0.091 0.000 0.787 51 G N -1.111 107.732 108.800 0.071 0.000 2.559 51 G HA2 -0.137 3.823 3.960 0.001 0.000 0.216 51 G HA3 -0.137 3.823 3.960 0.001 0.000 0.216 51 G C 1.103 176.023 174.900 0.032 0.000 1.126 51 G CA 0.169 45.294 45.100 0.042 0.000 0.778 51 G HN 0.275 nan 8.290 nan 0.000 0.543 52 L N 0.108 121.352 121.223 0.037 0.000 2.628 52 L HA 0.167 4.507 4.340 0.001 0.000 0.229 52 L C 0.251 177.122 176.870 0.001 0.000 1.137 52 L CA -0.321 54.527 54.840 0.013 0.000 0.909 52 L CB -0.269 41.795 42.059 0.008 0.000 1.137 52 L HN 0.110 nan 8.230 nan 0.000 0.470 53 N N 1.057 119.762 118.700 0.008 0.000 2.727 53 N HA -0.197 4.544 4.740 0.001 0.000 0.251 53 N C 1.081 176.592 175.510 0.001 0.000 1.040 53 N CA 0.965 54.018 53.050 0.005 0.000 0.712 53 N CB -1.689 36.799 38.487 0.001 0.000 0.912 53 N HN 0.583 nan 8.380 nan 0.000 0.545 54 G N -1.768 107.030 108.800 -0.004 0.000 2.187 54 G HA2 -0.313 3.648 3.960 0.001 0.000 0.261 54 G HA3 -0.313 3.648 3.960 0.001 0.000 0.261 54 G C 0.128 175.000 174.900 -0.047 0.000 1.000 54 G CA 1.293 46.384 45.100 -0.015 0.000 0.718 54 G HN 1.048 nan 8.290 nan 0.000 0.519 55 T N 0.075 114.585 114.554 -0.073 0.000 2.932 55 T HA 0.605 4.956 4.350 0.001 0.000 0.318 55 T C -3.073 171.513 174.700 -0.191 0.000 1.265 55 T CA -0.760 61.240 62.100 -0.166 0.000 1.036 55 T CB 2.598 71.473 68.868 0.011 0.000 1.209 55 T HN -0.005 nan 8.240 nan 0.000 0.484 56 P HA 0.239 nan 4.420 nan 0.000 0.270 56 P C -1.215 176.087 177.300 0.003 0.000 1.242 56 P CA 0.042 62.997 63.100 -0.242 0.000 0.768 56 P CB 0.091 31.542 31.700 -0.415 0.000 0.820 57 Q N 1.667 121.470 119.800 0.005 0.000 2.435 57 Q HA 0.692 5.033 4.340 0.001 0.000 0.282 57 Q C -1.906 174.087 176.000 -0.011 0.000 1.020 57 Q CA -1.190 54.624 55.803 0.020 0.000 0.820 57 Q CB 1.748 30.479 28.738 -0.011 0.000 1.436 57 Q HN 0.088 nan 8.270 nan 0.000 0.395 58 V N 1.730 121.633 119.914 -0.019 0.000 2.525 58 V HA 0.619 4.740 4.120 0.001 0.000 0.299 58 V C 0.158 176.223 176.094 -0.047 0.000 1.034 58 V CA 0.134 62.413 62.300 -0.035 0.000 0.863 58 V CB 1.169 32.977 31.823 -0.024 0.000 0.999 58 V HN 0.998 nan 8.190 nan 0.000 0.423 59 G N 3.482 112.243 108.800 -0.065 0.000 3.226 59 G HA2 0.282 4.242 3.960 0.001 0.000 0.190 59 G HA3 0.282 4.242 3.960 0.001 0.000 0.190 59 G C 0.010 174.867 174.900 -0.072 0.000 1.988 59 G CA -0.110 44.951 45.100 -0.065 0.000 0.859 59 G HN 0.543 nan 8.290 nan 0.000 0.631 60 E N 0.680 120.825 120.200 -0.091 0.000 2.319 60 E HA 0.488 4.839 4.350 0.001 0.000 0.268 60 E C -0.822 175.694 176.600 -0.139 0.000 1.050 60 E CA -0.001 56.345 56.400 -0.090 0.000 0.878 60 E CB 1.669 31.322 29.700 -0.078 0.000 1.066 60 E HN 0.165 nan 8.360 nan 0.000 0.406 61 K N 0.180 120.518 120.400 -0.103 0.000 2.371 61 K HA 0.736 5.056 4.320 0.001 0.000 0.251 61 K C -1.075 175.482 176.600 -0.072 0.000 0.934 61 K CA -0.625 55.589 56.287 -0.121 0.000 0.798 61 K CB 2.334 34.799 32.500 -0.059 0.000 1.204 61 K HN 0.509 nan 8.250 nan 0.000 0.427 62 A N 1.399 124.162 122.820 -0.095 0.000 2.486 62 A HA 0.688 5.009 4.320 0.001 0.000 0.300 62 A C -1.403 176.251 177.584 0.117 0.000 1.048 62 A CA -0.744 51.318 52.037 0.042 0.000 0.696 62 A CB 1.359 20.345 19.000 -0.025 0.000 1.278 62 A HN 0.373 nan 8.150 nan 0.000 0.405 63 V N 2.605 122.626 119.914 0.179 0.000 2.409 63 V HA 0.409 4.530 4.120 0.001 0.000 0.291 63 V C -0.952 175.266 176.094 0.207 0.000 1.020 63 V CA -0.398 62.006 62.300 0.173 0.000 0.848 63 V CB 1.151 33.053 31.823 0.132 0.000 0.990 63 V HN 0.698 nan 8.190 nan 0.000 0.430 64 L N 6.123 127.458 121.223 0.187 0.000 2.257 64 L HA 0.496 4.836 4.340 0.001 0.000 0.290 64 L C -0.089 176.855 176.870 0.124 0.000 1.044 64 L CA 0.085 55.030 54.840 0.176 0.000 0.810 64 L CB 1.659 43.807 42.059 0.149 0.000 1.193 64 L HN 0.417 nan 8.230 nan 0.000 0.425 65 V N 4.735 124.718 119.914 0.115 0.000 2.328 65 V HA 0.429 4.549 4.120 0.001 0.000 0.278 65 V C 0.155 176.284 176.094 0.057 0.000 1.021 65 V CA -0.699 61.649 62.300 0.081 0.000 0.838 65 V CB 1.283 33.151 31.823 0.075 0.000 0.999 65 V HN 0.566 nan 8.190 nan 0.000 0.447 66 M N 4.505 124.136 119.600 0.051 0.000 2.108 66 M HA 0.379 4.860 4.480 0.001 0.000 0.354 66 M C -0.459 175.873 176.300 0.052 0.000 1.229 66 M CA -0.112 55.211 55.300 0.039 0.000 1.081 66 M CB 0.536 33.162 32.600 0.043 0.000 1.606 66 M HN 0.554 nan 8.290 nan 0.000 0.467 67 C N 2.940 122.264 119.300 0.039 0.000 2.379 67 C HA 1.008 5.469 4.460 0.001 0.000 0.323 67 C C 0.278 175.298 174.990 0.050 0.000 1.262 67 C CA -0.703 58.344 59.018 0.048 0.000 1.581 67 C CB 0.800 28.557 27.740 0.029 0.000 2.221 67 C HN 0.986 nan 8.230 nan 0.000 0.497 68 A N 2.398 125.256 122.820 0.064 0.000 2.597 68 A HA 0.738 5.058 4.320 0.001 0.000 0.292 68 A C -1.878 175.685 177.584 -0.036 0.000 1.057 68 A CA -0.444 51.613 52.037 0.034 0.000 0.674 68 A CB 1.010 20.056 19.000 0.077 0.000 1.278 68 A HN 0.737 nan 8.150 nan 0.000 0.416 69 D N 0.630 120.973 120.400 -0.096 0.000 2.272 69 D HA 0.531 5.172 4.640 0.001 0.000 0.247 69 D C -0.916 175.185 176.300 -0.333 0.000 0.990 69 D CA 0.064 54.010 54.000 -0.090 0.000 0.931 69 D CB 0.981 41.754 40.800 -0.045 0.000 1.195 69 D HN 0.540 nan 8.370 nan 0.000 0.477 70 H N -0.358 118.719 119.070 0.011 0.000 2.529 70 H HA 0.260 4.817 4.556 0.001 0.000 0.348 70 H C 0.939 176.301 175.328 0.057 0.000 1.079 70 H CA -0.639 55.408 56.048 -0.001 0.000 1.198 70 H CB 2.157 31.935 29.762 0.026 0.000 1.521 70 H HN 0.575 nan 8.280 nan 0.000 0.514 71 G N 1.599 110.456 108.800 0.095 0.000 2.448 71 G HA2 -0.197 3.764 3.960 0.001 0.000 0.219 71 G HA3 -0.197 3.764 3.960 0.001 0.000 0.219 71 G C 1.434 176.424 174.900 0.150 0.000 1.127 71 G CA 0.518 45.680 45.100 0.103 0.000 0.766 71 G HN 0.463 nan 8.290 nan 0.000 0.552 72 V N -0.127 119.873 119.914 0.142 0.000 3.186 72 V HA -0.055 4.065 4.120 0.001 0.000 0.270 72 V C 2.037 178.201 176.094 0.118 0.000 1.149 72 V CA 1.407 63.765 62.300 0.097 0.000 1.160 72 V CB -0.409 31.444 31.823 0.051 0.000 0.758 72 V HN 0.644 nan 8.190 nan 0.000 0.516 73 W N 0.851 122.170 121.300 0.032 0.000 2.350 73 W HA -0.173 4.488 4.660 0.001 0.000 0.289 73 W C 1.901 178.428 176.519 0.012 0.000 1.215 73 W CA 1.681 59.041 57.345 0.023 0.000 1.236 73 W CB -0.005 29.479 29.460 0.040 0.000 1.130 73 W HN 0.352 nan 8.180 nan 0.000 0.541 74 D N 0.247 120.804 120.400 0.262 0.000 2.350 74 D HA -0.150 4.491 4.640 0.001 0.000 0.216 74 D C 1.442 177.703 176.300 -0.065 0.000 0.968 74 D CA 1.019 55.100 54.000 0.135 0.000 0.894 74 D CB -0.272 40.632 40.800 0.172 0.000 0.909 74 D HN 0.329 nan 8.370 nan 0.000 0.520 75 E N 0.071 120.213 120.200 -0.096 0.000 2.502 75 E HA 0.088 4.439 4.350 0.001 0.000 0.194 75 E C 1.290 177.778 176.600 -0.187 0.000 1.062 75 E CA 0.138 56.472 56.400 -0.110 0.000 0.867 75 E CB 0.018 29.675 29.700 -0.072 0.000 0.888 75 E HN 0.286 nan 8.360 nan 0.000 0.510 76 G N 1.531 110.129 108.800 -0.336 0.000 2.198 76 G HA2 -0.308 3.653 3.960 0.001 0.000 0.257 76 G HA3 -0.308 3.653 3.960 0.001 0.000 0.257 76 G C 0.953 175.668 174.900 -0.308 0.000 1.042 76 G CA 0.536 45.407 45.100 -0.381 0.000 0.791 76 G HN 0.336 nan 8.290 nan 0.000 0.502 77 V N -3.880 115.848 119.914 -0.309 0.000 3.649 77 V HA 0.746 4.866 4.120 0.001 0.000 0.275 77 V C 1.008 176.987 176.094 -0.191 0.000 1.281 77 V CA 1.031 63.212 62.300 -0.199 0.000 1.143 77 V CB 0.101 31.845 31.823 -0.133 0.000 0.892 77 V HN 1.882 nan 8.190 nan 0.000 0.441 78 A N -0.764 121.874 122.820 -0.303 0.000 2.455 78 A HA 0.744 5.065 4.320 0.001 0.000 0.300 78 A C -0.022 177.471 177.584 -0.152 0.000 1.040 78 A CA 0.220 52.160 52.037 -0.161 0.000 0.697 78 A CB 2.205 21.198 19.000 -0.012 0.000 1.265 78 A HN 0.328 nan 8.150 nan 0.000 0.407 79 V N 1.523 121.426 119.914 -0.018 0.000 3.506 79 V HA 0.105 4.225 4.120 0.001 0.000 0.263 79 V C 0.799 176.976 176.094 0.139 0.000 1.203 79 V CA 1.291 63.607 62.300 0.026 0.000 1.133 79 V CB -0.046 31.782 31.823 0.009 0.000 0.802 79 V HN 0.787 nan 8.190 nan 0.000 0.459 80 S N 2.382 118.197 115.700 0.192 0.000 2.528 80 S HA 0.335 4.805 4.470 0.001 0.000 0.277 80 S C -2.340 172.463 174.600 0.337 0.000 1.297 80 S CA -0.581 57.744 58.200 0.208 0.000 1.052 80 S CB 1.075 64.372 63.200 0.162 0.000 0.917 80 S HN 0.338 nan 8.310 nan 0.000 0.492 81 P HA 0.052 nan 4.420 nan 0.000 0.265 81 P C 0.697 177.942 177.300 -0.092 0.000 1.187 81 P CA -0.127 63.054 63.100 0.135 0.000 0.766 81 P CB 0.491 32.222 31.700 0.051 0.000 0.820 82 K N 3.186 123.247 120.400 -0.564 0.000 2.152 82 K HA -0.141 4.180 4.320 0.001 0.000 0.206 82 K C 1.671 178.068 176.600 -0.339 0.000 1.048 82 K CA 1.095 56.926 56.287 -0.761 0.000 0.933 82 K CB -0.364 31.380 32.500 -1.260 0.000 0.721 82 K HN 0.414 nan 8.250 nan 0.000 0.447 83 I N 0.680 121.102 120.570 -0.246 0.000 2.700 83 I HA -0.214 3.957 4.170 0.001 0.000 0.261 83 I C 1.374 177.444 176.117 -0.079 0.000 1.219 83 I CA 0.577 61.794 61.300 -0.138 0.000 1.463 83 I CB 0.191 38.129 38.000 -0.103 0.000 1.092 83 I HN -0.010 nan 8.210 nan 0.000 0.452 84 V N 0.881 120.758 119.914 -0.061 0.000 2.469 84 V HA -0.310 3.811 4.120 0.001 0.000 0.251 84 V C 2.388 178.476 176.094 -0.011 0.000 1.064 84 V CA 2.429 64.719 62.300 -0.017 0.000 1.066 84 V CB -1.134 30.697 31.823 0.014 0.000 0.667 84 V HN 0.521 nan 8.190 nan 0.000 0.461 85 T N 0.630 115.172 114.554 -0.020 0.000 2.635 85 T HA -0.242 4.109 4.350 0.001 0.000 0.267 85 T C 2.072 176.768 174.700 -0.007 0.000 1.040 85 T CA 1.895 63.995 62.100 -0.000 0.000 1.156 85 T CB -0.488 68.379 68.868 -0.000 0.000 0.863 85 T HN 0.601 nan 8.240 nan 0.000 0.430 86 A N 0.817 123.622 122.820 -0.026 0.000 1.898 86 A HA 0.021 4.342 4.320 0.001 0.000 0.216 86 A C 2.327 179.901 177.584 -0.016 0.000 1.181 86 A CA 1.128 53.151 52.037 -0.023 0.000 0.620 86 A CB -0.752 18.227 19.000 -0.035 0.000 0.819 86 A HN 0.532 nan 8.150 nan 0.000 0.442 87 I N -0.834 119.726 120.570 -0.017 0.000 2.179 87 I HA -0.251 3.919 4.170 0.001 0.000 0.242 87 I C 2.724 178.840 176.117 -0.002 0.000 1.088 87 I CA 1.169 62.463 61.300 -0.010 0.000 1.357 87 I CB -0.329 37.666 38.000 -0.009 0.000 1.051 87 I HN 0.300 nan 8.210 nan 0.000 0.409 88 Q N 0.595 120.397 119.800 0.003 0.000 2.167 88 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 88 Q C 2.413 178.420 176.000 0.011 0.000 0.970 88 Q CA 1.681 57.490 55.803 0.011 0.000 0.855 88 Q CB -0.320 28.429 28.738 0.019 0.000 0.911 88 Q HN 0.559 nan 8.270 nan 0.000 0.438 89 A N 0.811 123.635 122.820 0.008 0.000 1.902 89 A HA -0.124 4.197 4.320 0.001 0.000 0.217 89 A C 2.295 179.881 177.584 0.002 0.000 1.181 89 A CA 1.952 53.993 52.037 0.007 0.000 0.623 89 A CB -0.649 18.352 19.000 0.002 0.000 0.818 89 A HN 0.370 nan 8.150 nan 0.000 0.443 90 A N 0.224 123.043 122.820 -0.002 0.000 1.902 90 A HA -0.184 4.136 4.320 0.001 0.000 0.217 90 A C 1.878 179.461 177.584 -0.001 0.000 1.181 90 A CA 1.700 53.734 52.037 -0.004 0.000 0.623 90 A CB -0.636 18.361 19.000 -0.006 0.000 0.818 90 A HN 0.536 nan 8.150 nan 0.000 0.443 91 N N -0.204 118.497 118.700 0.002 0.000 2.289 91 N HA -0.115 4.625 4.740 0.001 0.000 0.184 91 N C 1.563 177.077 175.510 0.006 0.000 1.016 91 N CA 1.278 54.331 53.050 0.004 0.000 0.872 91 N CB -0.381 38.110 38.487 0.007 0.000 0.973 91 N HN 0.402 nan 8.380 nan 0.000 0.433 92 M N 0.367 119.972 119.600 0.008 0.000 2.213 92 M HA -0.074 4.407 4.480 0.001 0.000 0.263 92 M C 1.895 178.197 176.300 0.004 0.000 1.062 92 M CA 1.249 56.556 55.300 0.011 0.000 1.105 92 M CB -1.343 31.268 32.600 0.017 0.000 1.385 92 M HN 0.242 nan 8.290 nan 0.000 0.417 93 T N -1.361 113.192 114.554 -0.001 0.000 3.085 93 T HA -0.044 4.307 4.350 0.001 0.000 0.263 93 T C 1.498 176.194 174.700 -0.007 0.000 1.127 93 T CA 0.410 62.505 62.100 -0.008 0.000 1.103 93 T CB -0.284 68.578 68.868 -0.010 0.000 0.921 93 T HN 0.588 nan 8.240 nan 0.000 0.510 94 R N 0.604 121.102 120.500 -0.003 0.000 2.397 94 R HA 0.452 4.793 4.340 0.001 0.000 0.241 94 R C 1.583 177.883 176.300 -0.000 0.000 0.914 94 R CA 0.199 56.298 56.100 -0.002 0.000 1.071 94 R CB -0.507 29.792 30.300 -0.001 0.000 1.116 94 R HN 0.333 nan 8.270 nan 0.000 0.524 95 G N 1.761 110.562 108.800 0.001 0.000 2.225 95 G HA2 -0.343 3.617 3.960 0.001 0.000 0.267 95 G HA3 -0.343 3.617 3.960 0.001 0.000 0.267 95 G C 0.634 175.538 174.900 0.007 0.000 1.024 95 G CA 0.974 46.077 45.100 0.004 0.000 0.784 95 G HN 0.536 nan 8.290 nan 0.000 0.507 96 T N -2.491 112.068 114.554 0.007 0.000 3.069 96 T HA 0.384 4.735 4.350 0.001 0.000 0.252 96 T C 1.347 176.054 174.700 0.011 0.000 1.053 96 T CA 1.099 63.204 62.100 0.008 0.000 0.964 96 T CB 0.364 69.236 68.868 0.007 0.000 1.005 96 T HN 1.199 nan 8.240 nan 0.000 0.532 97 T N -1.225 113.336 114.554 0.013 0.000 2.816 97 T HA 0.556 4.906 4.350 0.001 0.000 0.282 97 T C 1.806 176.516 174.700 0.017 0.000 0.993 97 T CA -0.048 62.062 62.100 0.016 0.000 0.994 97 T CB 0.957 69.837 68.868 0.020 0.000 1.025 97 T HN 0.093 nan 8.240 nan 0.000 0.529 98 G N 0.031 108.842 108.800 0.017 0.000 2.459 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 1.544 176.454 174.900 0.017 0.000 1.183 98 G CA 1.293 46.402 45.100 0.015 0.000 0.776 98 G HN 0.924 nan 8.290 nan 0.000 0.552 99 V N -0.357 119.571 119.914 0.024 0.000 2.407 99 V HA -0.209 3.912 4.120 0.001 0.000 0.248 99 V C 2.836 178.949 176.094 0.031 0.000 1.055 99 V CA 1.609 63.928 62.300 0.031 0.000 1.049 99 V CB -1.532 30.317 31.823 0.043 0.000 0.662 99 V HN 0.419 nan 8.190 nan 0.000 0.455 100 C N 0.049 119.365 119.300 0.027 0.000 2.432 100 C HA -0.091 4.370 4.460 0.001 0.000 0.277 100 C C 2.918 177.919 174.990 0.020 0.000 1.249 100 C CA 1.164 60.196 59.018 0.024 0.000 1.725 100 C CB -0.997 26.754 27.740 0.018 0.000 2.028 100 C HN 0.481 nan 8.230 nan 0.000 0.477 101 V N 0.841 120.765 119.914 0.017 0.000 2.358 101 V HA -0.189 3.932 4.120 0.001 0.000 0.246 101 V C 2.268 178.371 176.094 0.015 0.000 1.047 101 V CA 1.824 64.132 62.300 0.014 0.000 1.035 101 V CB -0.526 31.305 31.823 0.012 0.000 0.658 101 V HN 0.556 nan 8.190 nan 0.000 0.452 102 L N -0.234 120.999 121.223 0.017 0.000 2.179 102 L HA -0.025 4.315 4.340 0.001 0.000 0.208 102 L C 2.670 179.554 176.870 0.023 0.000 1.096 102 L CA 1.197 56.047 54.840 0.018 0.000 0.779 102 L CB -0.736 41.332 42.059 0.015 0.000 0.922 102 L HN 0.337 nan 8.230 nan 0.000 0.443 103 A N 0.333 123.170 122.820 0.028 0.000 1.898 103 A HA -0.113 4.208 4.320 0.001 0.000 0.216 103 A C 2.560 180.159 177.584 0.026 0.000 1.181 103 A CA 1.533 53.590 52.037 0.034 0.000 0.620 103 A CB -0.610 18.416 19.000 0.044 0.000 0.819 103 A HN 0.358 nan 8.150 nan 0.000 0.442 104 A N -0.951 121.882 122.820 0.021 0.000 1.940 104 A HA -0.229 4.092 4.320 0.001 0.000 0.219 104 A C 2.132 179.724 177.584 0.014 0.000 1.176 104 A CA 2.136 54.182 52.037 0.015 0.000 0.631 104 A CB -0.504 18.503 19.000 0.012 0.000 0.814 104 A HN 0.528 nan 8.150 nan 0.000 0.446 105 Q N -0.480 119.329 119.800 0.015 0.000 2.167 105 Q HA 0.039 4.380 4.340 0.001 0.000 0.202 105 Q C 1.832 177.841 176.000 0.014 0.000 0.970 105 Q CA 1.745 57.556 55.803 0.014 0.000 0.855 105 Q CB -0.445 28.302 28.738 0.014 0.000 0.911 105 Q HN 0.589 nan 8.270 nan 0.000 0.438 106 A N -1.222 121.608 122.820 0.017 0.000 2.251 106 A HA 0.409 4.729 4.320 0.001 0.000 0.209 106 A C 1.347 178.938 177.584 0.012 0.000 1.187 106 A CA 0.635 52.682 52.037 0.016 0.000 0.823 106 A CB -0.512 18.501 19.000 0.022 0.000 0.846 106 A HN 0.537 nan 8.150 nan 0.000 0.486 107 G N -1.666 107.141 108.800 0.011 0.000 2.176 107 G HA2 0.110 4.071 3.960 0.001 0.000 0.252 107 G HA3 0.110 4.071 3.960 0.001 0.000 0.252 107 G C 0.279 175.184 174.900 0.008 0.000 1.024 107 G CA 0.474 45.579 45.100 0.007 0.000 0.755 107 G HN 1.561 nan 8.290 nan 0.000 0.507 108 A N -1.104 121.726 122.820 0.018 0.000 2.311 108 A HA 1.041 5.362 4.320 0.001 0.000 0.334 108 A C 0.248 177.859 177.584 0.045 0.000 1.139 108 A CA 0.657 52.710 52.037 0.027 0.000 0.830 108 A CB 1.176 20.196 19.000 0.033 0.000 1.234 108 A HN 1.712 nan 8.150 nan 0.000 0.483 109 K N 0.375 120.820 120.400 0.075 0.000 2.159 109 K HA 0.651 4.972 4.320 0.001 0.000 0.266 109 K C -0.801 175.898 176.600 0.165 0.000 0.975 109 K CA -0.550 55.790 56.287 0.088 0.000 0.865 109 K CB 1.302 33.858 32.500 0.094 0.000 1.087 109 K HN 0.884 nan 8.250 nan 0.000 0.446 110 V N 4.290 124.260 119.914 0.093 0.000 2.407 110 V HA 0.283 4.404 4.120 0.001 0.000 0.278 110 V C -0.166 175.980 176.094 0.087 0.000 1.037 110 V CA -0.699 61.678 62.300 0.129 0.000 0.900 110 V CB 0.699 32.564 31.823 0.070 0.000 0.983 110 V HN 0.892 nan 8.190 nan 0.000 0.459 111 H N 3.590 122.720 119.070 0.100 0.000 2.541 111 H HA 0.413 4.970 4.556 0.001 0.000 0.316 111 H C -0.801 174.574 175.328 0.078 0.000 1.043 111 H CA -0.572 55.548 56.048 0.119 0.000 1.232 111 H CB 2.013 31.906 29.762 0.218 0.000 1.406 111 H HN 0.410 nan 8.280 nan 0.000 0.469 112 V N 6.504 126.481 119.914 0.106 0.000 2.383 112 V HA 0.246 4.367 4.120 0.001 0.000 0.275 112 V C 0.470 176.575 176.094 0.018 0.000 1.036 112 V CA -0.359 61.975 62.300 0.056 0.000 0.889 112 V CB 0.882 32.720 31.823 0.025 0.000 0.985 112 V HN 0.578 nan 8.190 nan 0.000 0.459 113 I N 3.680 124.247 120.570 -0.004 0.000 2.436 113 I HA 0.373 4.544 4.170 0.001 0.000 0.289 113 I C -0.642 175.443 176.117 -0.053 0.000 1.010 113 I CA -0.498 60.761 61.300 -0.068 0.000 1.098 113 I CB 2.053 39.975 38.000 -0.129 0.000 1.266 113 I HN 0.496 nan 8.210 nan 0.000 0.434 114 D N 6.153 126.513 120.400 -0.067 0.000 2.380 114 D HA 0.212 4.852 4.640 0.001 0.000 0.230 114 D C 0.620 176.870 176.300 -0.082 0.000 1.154 114 D CA -0.314 53.653 54.000 -0.054 0.000 0.859 114 D CB 1.576 42.345 40.800 -0.052 0.000 1.045 114 D HN 0.364 nan 8.370 nan 0.000 0.495 115 V N 1.551 121.426 119.914 -0.064 0.000 3.578 115 V HA 0.558 4.679 4.120 0.001 0.000 0.290 115 V C 0.988 176.978 176.094 -0.174 0.000 1.376 115 V CA 0.379 62.609 62.300 -0.116 0.000 1.083 115 V CB 0.327 32.115 31.823 -0.057 0.000 0.911 115 V HN 0.614 nan 8.190 nan 0.000 0.433 116 G N 0.638 109.412 108.800 -0.044 0.000 4.445 116 G HA2 0.222 4.182 3.960 0.001 0.000 0.228 116 G HA3 0.222 4.182 3.960 0.001 0.000 0.228 116 G C -0.403 174.549 174.900 0.087 0.000 2.381 116 G CA -0.580 44.553 45.100 0.055 0.000 0.984 116 G HN 0.309 nan 8.290 nan 0.000 0.427 117 I N 1.016 121.595 120.570 0.015 0.000 2.588 117 I HA 0.131 4.301 4.170 0.001 0.000 0.283 117 I C 0.053 176.166 176.117 -0.007 0.000 1.119 117 I CA -0.206 61.095 61.300 0.001 0.000 1.419 117 I CB 1.202 39.194 38.000 -0.013 0.000 1.394 117 I HN 0.044 nan 8.210 nan 0.000 0.562 118 D N 6.660 127.048 120.400 -0.020 0.000 2.619 118 D HA 0.521 5.162 4.640 0.001 0.000 0.224 118 D C -0.425 175.849 176.300 -0.043 0.000 1.133 118 D CA 0.182 54.165 54.000 -0.029 0.000 1.017 118 D CB 0.012 40.785 40.800 -0.044 0.000 1.077 118 D HN 0.646 nan 8.370 nan 0.000 0.503 119 A N 2.078 124.878 122.820 -0.034 0.000 2.515 119 A HA 0.395 4.715 4.320 0.001 0.000 0.292 119 A C -0.498 177.068 177.584 -0.030 0.000 1.065 119 A CA -0.846 51.169 52.037 -0.036 0.000 0.641 119 A CB 0.664 19.640 19.000 -0.040 0.000 1.306 119 A HN 0.235 nan 8.150 nan 0.000 0.441 120 E N 0.625 120.808 120.200 -0.028 0.000 2.408 120 E HA 0.335 4.685 4.350 0.001 0.000 0.259 120 E C -2.186 174.399 176.600 -0.026 0.000 1.110 120 E CA -1.240 55.145 56.400 -0.025 0.000 0.929 120 E CB 0.034 29.721 29.700 -0.022 0.000 0.971 120 E HN 0.337 nan 8.360 nan 0.000 0.438 121 P HA -0.016 nan 4.420 nan 0.000 0.265 121 P C -0.766 176.520 177.300 -0.024 0.000 1.187 121 P CA 0.626 63.710 63.100 -0.028 0.000 0.766 121 P CB 0.341 32.024 31.700 -0.028 0.000 0.820 122 I N 5.057 125.613 120.570 -0.024 0.000 2.339 122 I HA 0.273 4.443 4.170 0.001 0.000 0.290 122 I C -2.061 174.045 176.117 -0.018 0.000 0.994 122 I CA -2.531 58.758 61.300 -0.019 0.000 1.191 122 I CB 1.354 39.343 38.000 -0.018 0.000 1.343 122 I HN 0.163 nan 8.210 nan 0.000 0.458 123 P HA 0.130 nan 4.420 nan 0.000 0.265 123 P C 0.862 178.155 177.300 -0.013 0.000 1.193 123 P CA 0.548 63.640 63.100 -0.013 0.000 0.765 123 P CB 0.752 32.445 31.700 -0.011 0.000 0.823 124 G N 0.931 109.723 108.800 -0.012 0.000 2.241 124 G HA2 -0.209 3.751 3.960 0.001 0.000 0.244 124 G HA3 -0.209 3.751 3.960 0.001 0.000 0.244 124 G C 0.063 174.954 174.900 -0.014 0.000 0.998 124 G CA -0.091 45.002 45.100 -0.013 0.000 0.621 124 G HN 0.542 nan 8.290 nan 0.000 0.519 125 V N 1.915 121.819 119.914 -0.016 0.000 2.509 125 V HA 0.531 4.652 4.120 0.001 0.000 0.284 125 V C 1.149 177.226 176.094 -0.029 0.000 1.047 125 V CA -0.670 61.618 62.300 -0.020 0.000 0.952 125 V CB 1.818 33.628 31.823 -0.021 0.000 0.988 125 V HN 0.314 nan 8.190 nan 0.000 0.469 126 V N 4.468 124.358 119.914 -0.039 0.000 2.485 126 V HA 0.070 4.191 4.120 0.001 0.000 0.287 126 V C 0.609 176.644 176.094 -0.097 0.000 1.022 126 V CA -0.108 62.147 62.300 -0.074 0.000 1.067 126 V CB 0.572 32.304 31.823 -0.151 0.000 0.967 126 V HN 0.880 nan 8.190 nan 0.000 0.479 127 N N 5.693 124.343 118.700 -0.084 0.000 2.420 127 N HA 0.397 5.137 4.740 0.001 0.000 0.249 127 N C -0.169 175.275 175.510 -0.110 0.000 1.033 127 N CA -0.083 52.915 53.050 -0.086 0.000 0.944 127 N CB 0.993 39.443 38.487 -0.062 0.000 1.113 127 N HN 0.711 nan 8.380 nan 0.000 0.502 128 M N 2.768 122.290 119.600 -0.129 0.000 2.821 128 M HA 0.127 4.607 4.480 0.001 0.000 0.432 128 M C -0.275 175.922 176.300 -0.171 0.000 1.291 128 M CA -0.432 54.780 55.300 -0.146 0.000 0.838 128 M CB 0.705 33.204 32.600 -0.168 0.000 1.505 128 M HN 0.325 nan 8.290 nan 0.000 0.523 129 R N -0.344 120.058 120.500 -0.163 0.000 2.522 129 R HA 0.194 4.535 4.340 0.001 0.000 0.284 129 R C 0.524 176.646 176.300 -0.296 0.000 1.032 129 R CA -0.286 55.685 56.100 -0.216 0.000 1.049 129 R CB 0.505 30.717 30.300 -0.147 0.000 0.956 129 R HN -0.009 nan 8.270 nan 0.000 0.422 130 V N 1.551 121.142 119.914 -0.537 0.000 2.599 130 V HA 0.137 4.257 4.120 0.001 0.000 0.245 130 V C 0.949 176.795 176.094 -0.413 0.000 1.046 130 V CA 1.793 63.730 62.300 -0.606 0.000 1.065 130 V CB -0.374 30.755 31.823 -1.157 0.000 0.703 130 V HN 1.006 nan 8.190 nan 0.000 0.464 131 A N -1.053 121.543 122.820 -0.373 0.000 2.540 131 A HA 0.566 4.887 4.320 0.001 0.000 0.291 131 A C -0.676 176.934 177.584 0.043 0.000 1.083 131 A CA -0.765 51.235 52.037 -0.063 0.000 0.650 131 A CB 0.713 19.771 19.000 0.096 0.000 1.292 131 A HN 0.078 nan 8.150 nan 0.000 0.435 132 R N 0.848 121.383 120.500 0.058 0.000 2.893 132 R HA 0.435 4.776 4.340 0.001 0.000 0.243 132 R C 0.499 176.851 176.300 0.088 0.000 1.481 132 R CA 1.099 57.230 56.100 0.051 0.000 1.250 132 R CB -0.268 30.041 30.300 0.015 0.000 1.213 132 R HN 1.956 nan 8.270 nan 0.000 0.609 133 G N 1.208 110.099 108.800 0.153 0.000 2.721 133 G HA2 -0.238 3.723 3.960 0.001 0.000 0.686 133 G HA3 -0.238 3.723 3.960 0.001 0.000 0.686 133 G C 0.127 175.051 174.900 0.041 0.000 1.236 133 G CA -0.608 44.529 45.100 0.061 0.000 0.786 133 G HN 0.724 nan 8.290 nan 0.000 0.616 134 C N 1.331 120.410 119.300 -0.368 0.000 2.396 134 C HA 0.982 5.443 4.460 0.001 0.000 0.359 134 C C 1.592 176.445 174.990 -0.228 0.000 1.307 134 C CA 0.066 58.721 59.018 -0.605 0.000 2.392 134 C CB 0.804 27.826 27.740 -1.196 0.000 2.245 134 C HN 2.261 nan 8.230 nan 0.000 0.615 135 G N 0.898 109.600 108.800 -0.163 0.000 2.594 135 G HA2 0.252 4.213 3.960 0.001 0.000 0.243 135 G HA3 0.252 4.213 3.960 0.001 0.000 0.243 135 G C -0.010 174.862 174.900 -0.047 0.000 1.229 135 G CA -0.211 44.851 45.100 -0.064 0.000 0.843 135 G HN 1.005 nan 8.290 nan 0.000 0.578 136 N N 1.045 119.741 118.700 -0.007 0.000 2.400 136 N HA -0.020 4.721 4.740 0.001 0.000 0.267 136 N C 1.853 177.362 175.510 -0.002 0.000 1.208 136 N CA -0.521 52.536 53.050 0.013 0.000 0.951 136 N CB 0.206 38.708 38.487 0.025 0.000 1.227 136 N HN 0.480 nan 8.380 nan 0.000 0.488 137 I N 1.110 121.677 120.570 -0.005 0.000 2.657 137 I HA -0.137 4.034 4.170 0.001 0.000 0.261 137 I C 1.526 177.634 176.117 -0.015 0.000 1.212 137 I CA 1.041 62.332 61.300 -0.015 0.000 1.453 137 I CB -0.265 37.725 38.000 -0.016 0.000 1.092 137 I HN 0.369 nan 8.210 nan 0.000 0.452 138 A N 1.619 124.434 122.820 -0.009 0.000 2.014 138 A HA 0.003 4.324 4.320 0.001 0.000 0.218 138 A C 2.225 179.802 177.584 -0.011 0.000 1.163 138 A CA 1.804 53.833 52.037 -0.013 0.000 0.652 138 A CB -0.538 18.455 19.000 -0.012 0.000 0.808 138 A HN 0.558 nan 8.150 nan 0.000 0.449 139 V N -5.310 114.599 119.914 -0.008 0.000 3.477 139 V HA 0.651 4.772 4.120 0.001 0.000 0.297 139 V C 0.706 176.795 176.094 -0.008 0.000 1.433 139 V CA 0.501 62.797 62.300 -0.007 0.000 1.052 139 V CB -0.371 31.451 31.823 -0.002 0.000 0.895 139 V HN 0.837 nan 8.190 nan 0.000 0.438 140 G N 0.530 109.323 108.800 -0.011 0.000 2.427 140 G HA2 0.484 4.445 3.960 0.001 0.000 0.306 140 G HA3 0.484 4.445 3.960 0.001 0.000 0.306 140 G C -3.516 171.373 174.900 -0.018 0.000 1.280 140 G CA -0.346 44.747 45.100 -0.012 0.000 0.837 140 G HN 0.076 nan 8.290 nan 0.000 0.482 141 P HA 0.394 nan 4.420 nan 0.000 0.277 141 P C 0.695 177.974 177.300 -0.036 0.000 1.240 141 P CA 0.565 63.651 63.100 -0.023 0.000 0.798 141 P CB 1.936 33.628 31.700 -0.013 0.000 0.979 142 A N 3.529 126.315 122.820 -0.057 0.000 1.969 142 A HA 0.043 4.364 4.320 0.001 0.000 0.218 142 A C 1.355 178.866 177.584 -0.123 0.000 1.169 142 A CA 1.609 53.573 52.037 -0.123 0.000 0.635 142 A CB -0.689 18.218 19.000 -0.155 0.000 0.810 142 A HN 0.775 nan 8.150 nan 0.000 0.445 143 M N -3.303 116.280 119.600 -0.029 0.000 3.147 143 M HA 0.466 4.946 4.480 0.001 0.000 0.276 143 M C -0.623 175.711 176.300 0.056 0.000 1.211 143 M CA -0.364 54.973 55.300 0.063 0.000 0.820 143 M CB 1.364 34.077 32.600 0.189 0.000 1.621 143 M HN 0.129 nan 8.290 nan 0.000 0.507 144 S N 0.061 115.804 115.700 0.071 0.000 2.617 144 S HA 0.423 4.894 4.470 0.001 0.000 0.269 144 S C 0.668 175.296 174.600 0.046 0.000 1.292 144 S CA -0.528 57.699 58.200 0.046 0.000 1.010 144 S CB 1.945 65.168 63.200 0.039 0.000 0.944 144 S HN 0.928 nan 8.310 nan 0.000 0.536 145 R N -0.302 120.217 120.500 0.031 0.000 2.096 145 R HA -0.064 4.276 4.340 0.001 0.000 0.235 145 R C 1.695 178.012 176.300 0.029 0.000 1.127 145 R CA 1.137 57.255 56.100 0.029 0.000 0.968 145 R CB -0.616 29.696 30.300 0.020 0.000 0.861 145 R HN 0.705 nan 8.270 nan 0.000 0.440 146 L N 1.131 122.368 121.223 0.024 0.000 2.083 146 L HA -0.192 4.149 4.340 0.001 0.000 0.209 146 L C 2.381 179.262 176.870 0.018 0.000 1.083 146 L CA 1.752 56.602 54.840 0.017 0.000 0.752 146 L CB -0.483 41.583 42.059 0.011 0.000 0.899 146 L HN 0.230 nan 8.230 nan 0.000 0.433 147 Q N -1.561 118.258 119.800 0.032 0.000 2.119 147 Q HA -0.133 4.208 4.340 0.001 0.000 0.201 147 Q C 2.315 178.342 176.000 0.045 0.000 0.972 147 Q CA 1.339 57.161 55.803 0.032 0.000 0.847 147 Q CB -0.240 28.544 28.738 0.075 0.000 0.903 147 Q HN 0.588 nan 8.270 nan 0.000 0.433 148 A N 1.328 124.188 122.820 0.067 0.000 1.873 148 A HA -0.200 4.121 4.320 0.001 0.000 0.215 148 A C 1.820 179.427 177.584 0.037 0.000 1.186 148 A CA 1.279 53.358 52.037 0.070 0.000 0.616 148 A CB -0.322 18.720 19.000 0.070 0.000 0.823 148 A HN 0.289 nan 8.150 nan 0.000 0.442 149 E N -0.153 120.063 120.200 0.026 0.000 2.077 149 E HA -0.117 4.233 4.350 0.001 0.000 0.193 149 E C 2.300 178.901 176.600 0.002 0.000 0.989 149 E CA 0.913 57.321 56.400 0.013 0.000 0.800 149 E CB -0.281 29.425 29.700 0.011 0.000 0.746 149 E HN 0.610 nan 8.360 nan 0.000 0.452 150 A N 1.228 124.046 122.820 -0.004 0.000 1.902 150 A HA -0.165 4.156 4.320 0.001 0.000 0.217 150 A C 2.156 179.724 177.584 -0.027 0.000 1.181 150 A CA 1.025 53.052 52.037 -0.017 0.000 0.623 150 A CB -0.464 18.521 19.000 -0.026 0.000 0.818 150 A HN 0.213 nan 8.150 nan 0.000 0.443 151 L N -0.300 120.906 121.223 -0.028 0.000 2.093 151 L HA -0.025 4.316 4.340 0.001 0.000 0.208 151 L C 2.247 179.104 176.870 -0.021 0.000 1.085 151 L CA 1.390 56.206 54.840 -0.039 0.000 0.755 151 L CB -0.497 41.540 42.059 -0.037 0.000 0.904 151 L HN 0.398 nan 8.230 nan 0.000 0.435 152 L N -1.299 119.920 121.223 -0.006 0.000 2.012 152 L HA -0.278 4.063 4.340 0.001 0.000 0.210 152 L C 2.520 179.380 176.870 -0.016 0.000 1.073 152 L CA 1.538 56.374 54.840 -0.007 0.000 0.748 152 L CB -0.545 41.514 42.059 0.001 0.000 0.891 152 L HN 0.308 nan 8.230 nan 0.000 0.431 153 L N -0.651 120.563 121.223 -0.015 0.000 2.056 153 L HA -0.222 4.119 4.340 0.001 0.000 0.207 153 L C 2.610 179.472 176.870 -0.013 0.000 1.078 153 L CA 1.092 55.922 54.840 -0.016 0.000 0.749 153 L CB -0.369 41.682 42.059 -0.014 0.000 0.901 153 L HN 0.243 nan 8.230 nan 0.000 0.433 154 E N 0.108 120.299 120.200 -0.016 0.000 2.038 154 E HA -0.194 4.157 4.350 0.001 0.000 0.195 154 E C 2.049 178.654 176.600 0.008 0.000 1.000 154 E CA 1.670 58.064 56.400 -0.011 0.000 0.803 154 E CB -0.161 29.516 29.700 -0.037 0.000 0.750 154 E HN 0.196 nan 8.360 nan 0.000 0.448 155 V N 0.146 120.053 119.914 -0.011 0.000 2.427 155 V HA -0.204 3.917 4.120 0.001 0.000 0.248 155 V C 2.371 178.476 176.094 0.017 0.000 1.051 155 V CA 1.772 64.074 62.300 0.003 0.000 1.048 155 V CB -0.564 31.244 31.823 -0.025 0.000 0.666 155 V HN 0.232 nan 8.190 nan 0.000 0.456 156 S N -0.097 115.591 115.700 -0.019 0.000 2.368 156 S HA -0.235 4.235 4.470 0.001 0.000 0.225 156 S C 2.479 177.052 174.600 -0.046 0.000 1.030 156 S CA 2.036 60.203 58.200 -0.054 0.000 0.999 156 S CB -0.452 62.715 63.200 -0.054 0.000 0.844 156 S HN 0.729 nan 8.310 nan 0.000 0.459 157 R N 0.455 120.951 120.500 -0.007 0.000 2.066 157 R HA -0.062 4.279 4.340 0.001 0.000 0.232 157 R C 1.987 178.298 176.300 0.018 0.000 1.131 157 R CA 1.973 58.073 56.100 -0.000 0.000 0.955 157 R CB -1.898 28.412 30.300 0.016 0.000 0.851 157 R HN 0.628 nan 8.270 nan 0.000 0.432 158 Y N 1.943 122.207 120.300 -0.060 0.000 2.165 158 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 158 Y C 2.580 178.436 175.900 -0.074 0.000 1.155 158 Y CA 2.488 60.559 58.100 -0.049 0.000 1.164 158 Y CB -0.317 38.119 38.460 -0.040 0.000 0.978 158 Y HN 0.324 nan 8.280 nan 0.000 0.513 159 T N -1.080 113.446 114.554 -0.047 0.000 2.674 159 T HA -0.266 4.084 4.350 0.001 0.000 0.265 159 T C 2.005 176.549 174.700 -0.261 0.000 1.039 159 T CA 1.631 63.578 62.100 -0.255 0.000 1.150 159 T CB -1.142 67.504 68.868 -0.370 0.000 0.864 159 T HN 0.566 nan 8.240 nan 0.000 0.427 160 c N 2.032 120.521 118.600 -0.185 0.000 2.432 160 c HA 0.032 4.603 4.570 0.001 0.000 0.282 160 c C 2.846 176.899 174.090 -0.061 0.000 1.388 160 c CA 0.978 57.245 56.329 -0.104 0.000 1.777 160 c CB -1.603 40.847 42.510 -0.099 0.000 1.882 160 c HN 0.751 nan 8.230 nan 0.000 0.520 161 D N 0.007 120.344 120.400 -0.104 0.000 2.144 161 D HA -0.064 4.577 4.640 0.001 0.000 0.200 161 D C 1.931 178.163 176.300 -0.113 0.000 0.978 161 D CA 1.342 55.278 54.000 -0.107 0.000 0.833 161 D CB -0.522 40.194 40.800 -0.140 0.000 0.961 161 D HN 0.588 nan 8.370 nan 0.000 0.470 162 L N -0.090 121.044 121.223 -0.148 0.000 2.191 162 L HA -0.012 4.329 4.340 0.001 0.000 0.212 162 L C 3.301 180.175 176.870 0.006 0.000 1.103 162 L CA 0.974 55.758 54.840 -0.094 0.000 0.769 162 L CB -0.277 41.739 42.059 -0.070 0.000 0.908 162 L HN 0.362 nan 8.230 nan 0.000 0.438 163 A N -0.592 122.283 122.820 0.092 0.000 2.024 163 A HA -0.250 4.071 4.320 0.001 0.000 0.220 163 A C 2.194 179.780 177.584 0.003 0.000 1.164 163 A CA 1.442 53.524 52.037 0.075 0.000 0.643 163 A CB -0.376 18.691 19.000 0.112 0.000 0.806 163 A HN 0.489 nan 8.150 nan 0.000 0.451 164 Q N -1.558 118.234 119.800 -0.012 0.000 2.369 164 Q HA -0.086 4.254 4.340 0.001 0.000 0.206 164 Q C 2.129 178.114 176.000 -0.025 0.000 0.963 164 Q CA 1.093 56.883 55.803 -0.020 0.000 0.894 164 Q CB -0.149 28.574 28.738 -0.025 0.000 0.965 164 Q HN 0.719 nan 8.270 nan 0.000 0.475 165 R N 0.099 120.580 120.500 -0.031 0.000 2.334 165 R HA 0.235 4.576 4.340 0.001 0.000 0.220 165 R C 1.278 177.557 176.300 -0.035 0.000 0.917 165 R CA 0.872 56.954 56.100 -0.029 0.000 1.073 165 R CB -0.419 29.866 30.300 -0.026 0.000 1.056 165 R HN 0.419 nan 8.270 nan 0.000 0.506 166 G N -1.265 107.508 108.800 -0.044 0.000 2.176 166 G HA2 -0.193 3.768 3.960 0.001 0.000 0.232 166 G HA3 -0.193 3.768 3.960 0.001 0.000 0.232 166 G C 0.266 175.108 174.900 -0.096 0.000 0.986 166 G CA 0.031 45.098 45.100 -0.056 0.000 0.643 166 G HN 0.647 nan 8.290 nan 0.000 0.522 167 V N 2.142 121.975 119.914 -0.135 0.000 2.521 167 V HA 0.469 4.590 4.120 0.001 0.000 0.286 167 V C 1.608 177.502 176.094 -0.333 0.000 1.034 167 V CA 1.425 63.556 62.300 -0.282 0.000 1.045 167 V CB 1.204 32.778 31.823 -0.414 0.000 0.974 167 V HN 0.783 nan 8.190 nan 0.000 0.480 168 T N 1.860 116.215 114.554 -0.332 0.000 3.004 168 T HA 0.342 4.693 4.350 0.001 0.000 0.266 168 T C -0.223 174.320 174.700 -0.261 0.000 0.986 168 T CA -0.092 61.871 62.100 -0.228 0.000 0.902 168 T CB 0.265 69.066 68.868 -0.111 0.000 1.118 168 T HN 0.295 nan 8.240 nan 0.000 0.522 169 L N 1.257 122.225 121.223 -0.425 0.000 2.439 169 L HA 0.748 5.089 4.340 0.001 0.000 0.270 169 L C -1.968 174.654 176.870 -0.413 0.000 0.972 169 L CA -1.348 53.330 54.840 -0.270 0.000 0.836 169 L CB 1.399 43.390 42.059 -0.115 0.000 1.255 169 L HN 0.114 nan 8.230 nan 0.000 0.404 170 F N 2.476 122.438 119.950 0.020 0.000 2.523 170 F HA 0.880 5.407 4.527 0.001 0.000 0.329 170 F C 0.974 176.800 175.800 0.042 0.000 1.061 170 F CA -0.380 57.631 58.000 0.018 0.000 0.967 170 F CB 2.270 41.271 39.000 0.003 0.000 1.218 170 F HN 0.579 nan 8.300 nan 0.000 0.480 171 G N 0.246 109.198 108.800 0.252 0.000 2.571 171 G HA2 0.617 4.578 3.960 0.001 0.000 0.304 171 G HA3 0.617 4.578 3.960 0.001 0.000 0.304 171 G C -1.740 173.260 174.900 0.166 0.000 1.314 171 G CA -0.915 44.290 45.100 0.176 0.000 0.975 171 G HN 0.709 nan 8.290 nan 0.000 0.485 172 V N -0.338 119.654 119.914 0.130 0.000 2.628 172 V HA 1.050 5.171 4.120 0.001 0.000 0.306 172 V C 0.309 176.456 176.094 0.087 0.000 1.045 172 V CA -0.120 62.240 62.300 0.100 0.000 0.905 172 V CB 1.373 33.239 31.823 0.071 0.000 0.997 172 V HN 1.389 nan 8.190 nan 0.000 0.436 173 G N 2.866 111.712 108.800 0.077 0.000 2.687 173 G HA2 0.835 4.795 3.960 0.001 0.000 0.291 173 G HA3 0.835 4.795 3.960 0.001 0.000 0.291 173 G C -1.470 173.466 174.900 0.060 0.000 1.420 173 G CA -0.291 44.850 45.100 0.068 0.000 0.796 173 G HN 1.239 nan 8.290 nan 0.000 0.485 174 E N -1.602 118.633 120.200 0.058 0.000 2.449 174 E HA 0.779 5.130 4.350 0.001 0.000 0.278 174 E C -1.802 174.838 176.600 0.066 0.000 0.992 174 E CA -1.065 55.373 56.400 0.064 0.000 0.807 174 E CB 2.200 31.939 29.700 0.065 0.000 1.350 174 E HN 0.821 nan 8.360 nan 0.000 0.462 175 L N 0.052 121.322 121.223 0.077 0.000 2.596 175 L HA 0.798 5.139 4.340 0.001 0.000 0.265 175 L C -1.227 175.706 176.870 0.105 0.000 0.962 175 L CA 0.504 55.389 54.840 0.075 0.000 0.891 175 L CB 1.885 43.978 42.059 0.057 0.000 1.248 175 L HN 0.926 nan 8.230 nan 0.000 0.410 176 G N 5.502 114.377 108.800 0.125 0.000 2.193 176 G HA2 0.394 4.354 3.960 0.001 0.000 0.305 176 G HA3 0.394 4.354 3.960 0.001 0.000 0.305 176 G C -1.038 173.968 174.900 0.177 0.000 1.427 176 G CA -0.838 44.381 45.100 0.198 0.000 1.137 176 G HN 0.244 nan 8.290 nan 0.000 0.576 177 M N 1.723 121.425 119.600 0.169 0.000 2.252 177 M HA 0.383 4.863 4.480 0.001 0.000 0.348 177 M C 1.393 177.839 176.300 0.243 0.000 1.334 177 M CA 1.046 56.463 55.300 0.195 0.000 1.071 177 M CB 0.247 32.960 32.600 0.189 0.000 1.763 177 M HN 1.911 nan 8.290 nan 0.000 0.452 178 A N 3.217 126.134 122.820 0.161 0.000 3.383 178 A HA -0.241 4.079 4.320 0.001 0.000 0.264 178 A C 1.067 178.541 177.584 -0.183 0.000 1.154 178 A CA 1.208 53.274 52.037 0.048 0.000 1.179 178 A CB -2.442 16.661 19.000 0.172 0.000 1.133 178 A HN 0.928 nan 8.150 nan 0.000 0.933 179 N N 0.824 119.351 118.700 -0.288 0.000 2.573 179 N HA -0.061 4.680 4.740 0.001 0.000 0.187 179 N C 1.119 176.531 175.510 -0.162 0.000 1.107 179 N CA 2.036 54.807 53.050 -0.466 0.000 0.918 179 N CB -1.402 36.887 38.487 -0.330 0.000 0.966 179 N HN 1.069 nan 8.380 nan 0.000 0.448 180 T N -5.215 109.311 114.554 -0.047 0.000 3.085 180 T HA 0.032 4.383 4.350 0.001 0.000 0.263 180 T C 1.538 176.280 174.700 0.069 0.000 1.127 180 T CA 0.921 63.066 62.100 0.074 0.000 1.103 180 T CB -0.590 68.325 68.868 0.077 0.000 0.921 180 T HN 0.080 nan 8.240 nan 0.000 0.510 181 T N 2.917 117.458 114.554 -0.021 0.000 2.698 181 T HA 0.047 4.398 4.350 0.001 0.000 0.260 181 T C -0.437 174.256 174.700 -0.012 0.000 1.044 181 T CA 1.150 63.240 62.100 -0.017 0.000 1.149 181 T CB -1.001 67.838 68.868 -0.047 0.000 0.864 181 T HN 0.406 nan 8.240 nan 0.000 0.419 182 P HA 0.018 nan 4.420 nan 0.000 0.218 182 P C 1.382 178.669 177.300 -0.021 0.000 1.149 182 P CA 1.170 64.249 63.100 -0.035 0.000 0.817 182 P CB -0.152 31.528 31.700 -0.033 0.000 0.785 183 A N 0.984 123.794 122.820 -0.018 0.000 1.883 183 A HA -0.117 4.204 4.320 0.001 0.000 0.217 183 A C 2.541 180.123 177.584 -0.004 0.000 1.186 183 A CA 2.446 54.444 52.037 -0.065 0.000 0.624 183 A CB -1.603 17.353 19.000 -0.073 0.000 0.822 183 A HN 0.235 nan 8.150 nan 0.000 0.444 184 A N -0.271 122.669 122.820 0.200 0.000 1.902 184 A HA 0.161 4.481 4.320 0.001 0.000 0.217 184 A C 2.512 180.154 177.584 0.097 0.000 1.181 184 A CA 2.136 54.328 52.037 0.259 0.000 0.623 184 A CB -1.033 18.090 19.000 0.205 0.000 0.818 184 A HN 1.086 nan 8.150 nan 0.000 0.443 185 A N -0.484 122.355 122.820 0.031 0.000 1.883 185 A HA -0.169 4.152 4.320 0.001 0.000 0.217 185 A C 2.285 179.830 177.584 -0.066 0.000 1.186 185 A CA 1.944 53.968 52.037 -0.022 0.000 0.624 185 A CB -0.568 18.409 19.000 -0.038 0.000 0.822 185 A HN 0.529 nan 8.150 nan 0.000 0.444 186 M N -0.826 118.734 119.600 -0.067 0.000 2.086 186 M HA -0.146 4.335 4.480 0.001 0.000 0.261 186 M C 2.144 178.430 176.300 -0.023 0.000 1.067 186 M CA 1.511 56.745 55.300 -0.109 0.000 1.116 186 M CB -0.447 32.162 32.600 0.015 0.000 1.348 186 M HN 0.268 nan 8.290 nan 0.000 0.407 187 V N -0.599 119.333 119.914 0.030 0.000 2.343 187 V HA -0.279 3.842 4.120 0.001 0.000 0.247 187 V C 2.470 178.584 176.094 0.033 0.000 1.051 187 V CA 2.165 64.506 62.300 0.068 0.000 1.036 187 V CB -0.772 31.099 31.823 0.081 0.000 0.654 187 V HN 0.542 nan 8.190 nan 0.000 0.451 188 S N -0.377 115.331 115.700 0.014 0.000 2.359 188 S HA -0.184 4.287 4.470 0.001 0.000 0.224 188 S C 1.995 176.555 174.600 -0.067 0.000 1.035 188 S CA 2.055 60.247 58.200 -0.014 0.000 1.018 188 S CB -0.237 62.957 63.200 -0.009 0.000 0.876 188 S HN 0.325 nan 8.310 nan 0.000 0.448 189 V N 1.037 120.868 119.914 -0.138 0.000 2.295 189 V HA -0.109 4.012 4.120 0.001 0.000 0.246 189 V C 2.206 178.182 176.094 -0.196 0.000 1.049 189 V CA 2.025 64.191 62.300 -0.223 0.000 1.024 189 V CB -0.957 30.633 31.823 -0.388 0.000 0.648 189 V HN 0.491 nan 8.190 nan 0.000 0.447 190 F N 1.150 121.046 119.950 -0.090 0.000 2.186 190 F HA -0.120 4.408 4.527 0.001 0.000 0.299 190 F C 2.630 178.309 175.800 -0.202 0.000 1.090 190 F CA 1.707 59.638 58.000 -0.114 0.000 1.307 190 F CB -1.138 37.797 39.000 -0.109 0.000 1.019 190 F HN 0.341 nan 8.300 nan 0.000 0.489 191 T N -3.851 110.633 114.554 -0.117 0.000 3.044 191 T HA 0.361 4.712 4.350 0.001 0.000 0.250 191 T C 1.748 176.335 174.700 -0.189 0.000 1.081 191 T CA 0.519 62.328 62.100 -0.486 0.000 1.040 191 T CB -0.040 68.391 68.868 -0.728 0.000 0.962 191 T HN 0.419 nan 8.240 nan 0.000 0.506 192 G N 1.121 109.874 108.800 -0.077 0.000 2.153 192 G HA2 -0.248 3.713 3.960 0.001 0.000 0.252 192 G HA3 -0.248 3.713 3.960 0.001 0.000 0.252 192 G C 0.104 175.001 174.900 -0.004 0.000 0.994 192 G CA 0.229 45.314 45.100 -0.025 0.000 0.698 192 G HN 0.732 nan 8.290 nan 0.000 0.521 193 S N -0.315 115.380 115.700 -0.008 0.000 2.610 193 S HA 0.478 4.948 4.470 0.001 0.000 0.273 193 S C 0.150 174.759 174.600 0.016 0.000 1.274 193 S CA -0.226 57.988 58.200 0.023 0.000 1.023 193 S CB 1.611 64.838 63.200 0.045 0.000 0.962 193 S HN 0.499 nan 8.310 nan 0.000 0.523 194 D N 0.883 121.295 120.400 0.020 0.000 2.414 194 D HA 0.349 4.990 4.640 0.001 0.000 0.242 194 D C 1.076 177.386 176.300 0.016 0.000 1.129 194 D CA 0.151 54.159 54.000 0.012 0.000 0.885 194 D CB 0.763 41.570 40.800 0.011 0.000 1.198 194 D HN 0.453 nan 8.370 nan 0.000 0.437 195 A N 3.659 126.484 122.820 0.008 0.000 1.948 195 A HA -0.215 4.105 4.320 0.001 0.000 0.220 195 A C 2.226 179.817 177.584 0.011 0.000 1.177 195 A CA 2.652 54.696 52.037 0.012 0.000 0.636 195 A CB -1.320 17.680 19.000 0.001 0.000 0.815 195 A HN 0.698 nan 8.150 nan 0.000 0.449 196 K N -1.248 119.155 120.400 0.005 0.000 2.152 196 K HA -0.046 4.275 4.320 0.001 0.000 0.206 196 K C 1.960 178.562 176.600 0.004 0.000 1.048 196 K CA 2.263 58.550 56.287 0.000 0.000 0.933 196 K CB -1.586 30.913 32.500 -0.001 0.000 0.721 196 K HN 0.888 nan 8.250 nan 0.000 0.447 197 E N 0.205 120.415 120.200 0.016 0.000 2.427 197 E HA 0.168 4.519 4.350 0.001 0.000 0.196 197 E C 1.809 178.428 176.600 0.031 0.000 1.028 197 E CA 1.324 57.739 56.400 0.025 0.000 0.864 197 E CB -0.329 29.394 29.700 0.038 0.000 0.813 197 E HN 0.987 nan 8.360 nan 0.000 0.514 198 V N -3.658 116.277 119.914 0.036 0.000 3.432 198 V HA 0.439 4.560 4.120 0.001 0.000 0.298 198 V C 0.603 176.691 176.094 -0.010 0.000 1.464 198 V CA -0.288 62.044 62.300 0.054 0.000 1.046 198 V CB 0.496 32.421 31.823 0.169 0.000 0.887 198 V HN 0.121 nan 8.190 nan 0.000 0.441 199 V N 2.656 122.555 119.914 -0.026 0.000 2.385 199 V HA 0.794 4.914 4.120 0.001 0.000 0.269 199 V C 1.089 177.124 176.094 -0.100 0.000 1.043 199 V CA 0.695 62.966 62.300 -0.049 0.000 0.906 199 V CB 0.584 32.394 31.823 -0.023 0.000 0.995 199 V HN 0.536 nan 8.190 nan 0.000 0.467 200 G N 3.557 112.262 108.800 -0.158 0.000 2.705 200 G HA2 0.539 4.500 3.960 0.001 0.000 0.299 200 G HA3 0.539 4.500 3.960 0.001 0.000 0.299 200 G C 0.645 175.487 174.900 -0.097 0.000 1.315 200 G CA -0.632 44.377 45.100 -0.152 0.000 1.045 200 G HN 0.829 nan 8.290 nan 0.000 0.517 201 I N -1.584 118.939 120.570 -0.078 0.000 3.684 201 I HA 0.314 4.484 4.170 0.001 0.000 0.304 201 I C 1.466 177.559 176.117 -0.041 0.000 1.278 201 I CA 0.364 61.634 61.300 -0.051 0.000 1.272 201 I CB -0.740 37.237 38.000 -0.037 0.000 1.029 201 I HN 0.793 nan 8.210 nan 0.000 0.458 202 G N 2.293 111.063 108.800 -0.050 0.000 2.684 202 G HA2 -0.425 3.535 3.960 0.001 0.000 0.332 202 G HA3 -0.425 3.535 3.960 0.001 0.000 0.332 202 G C 0.555 175.453 174.900 -0.003 0.000 1.306 202 G CA 0.691 45.777 45.100 -0.023 0.000 1.002 202 G HN 1.006 nan 8.290 nan 0.000 0.545 203 A N 0.637 123.464 122.820 0.012 0.000 3.037 203 A HA 0.502 4.823 4.320 0.001 0.000 0.272 203 A C 1.052 178.645 177.584 0.016 0.000 1.723 203 A CA 0.936 52.986 52.037 0.023 0.000 1.413 203 A CB -1.009 18.016 19.000 0.042 0.000 1.112 203 A HN 1.448 nan 8.150 nan 0.000 0.606 204 N N -0.740 117.964 118.700 0.006 0.000 2.738 204 N HA -0.158 4.582 4.740 0.001 0.000 0.249 204 N C -0.377 175.130 175.510 -0.005 0.000 1.047 204 N CA 0.723 53.774 53.050 0.002 0.000 0.707 204 N CB -1.281 37.212 38.487 0.009 0.000 0.937 204 N HN 0.620 nan 8.380 nan 0.000 0.545 205 L N 1.072 122.286 121.223 -0.016 0.000 2.410 205 L HA 0.326 4.667 4.340 0.001 0.000 0.273 205 L C -1.663 175.191 176.870 -0.026 0.000 1.152 205 L CA -0.881 53.943 54.840 -0.027 0.000 0.855 205 L CB 0.214 42.249 42.059 -0.040 0.000 1.129 205 L HN -0.023 nan 8.230 nan 0.000 0.463 206 P HA 0.114 nan 4.420 nan 0.000 0.266 206 P C -2.161 175.123 177.300 -0.026 0.000 1.195 206 P CA -0.377 62.709 63.100 -0.023 0.000 0.768 206 P CB 0.033 31.719 31.700 -0.024 0.000 0.838 207 P HA -0.209 nan 4.420 nan 0.000 0.219 207 P C 1.563 178.849 177.300 -0.024 0.000 1.146 207 P CA 1.923 65.010 63.100 -0.022 0.000 0.808 207 P CB -0.379 31.311 31.700 -0.018 0.000 0.779 208 S N -1.430 114.255 115.700 -0.024 0.000 2.436 208 S HA 0.038 4.509 4.470 0.001 0.000 0.228 208 S C 2.204 176.785 174.600 -0.032 0.000 1.014 208 S CA 1.345 59.530 58.200 -0.025 0.000 0.950 208 S CB -0.792 62.395 63.200 -0.023 0.000 0.784 208 S HN 0.447 nan 8.310 nan 0.000 0.504 209 R N 1.149 121.626 120.500 -0.038 0.000 2.313 209 R HA 0.432 4.773 4.340 0.001 0.000 0.199 209 R C 1.828 178.098 176.300 -0.049 0.000 0.958 209 R CA 0.718 56.789 56.100 -0.049 0.000 1.047 209 R CB -1.262 29.002 30.300 -0.060 0.000 0.955 209 R HN 0.528 nan 8.270 nan 0.000 0.481 210 I N 1.726 122.272 120.570 -0.041 0.000 2.226 210 I HA -0.210 3.961 4.170 0.001 0.000 0.245 210 I C 1.239 177.334 176.117 -0.036 0.000 1.100 210 I CA 1.551 62.827 61.300 -0.039 0.000 1.374 210 I CB -0.868 37.112 38.000 -0.034 0.000 1.057 210 I HN 0.269 nan 8.210 nan 0.000 0.413 211 D N 0.776 121.156 120.400 -0.032 0.000 2.116 211 D HA -0.236 4.404 4.640 0.001 0.000 0.193 211 D C 1.935 178.216 176.300 -0.033 0.000 0.998 211 D CA 1.493 55.475 54.000 -0.029 0.000 0.836 211 D CB -0.510 40.275 40.800 -0.025 0.000 0.951 211 D HN 0.333 nan 8.370 nan 0.000 0.449 212 N N 0.683 119.359 118.700 -0.040 0.000 2.166 212 N HA -0.168 4.572 4.740 0.001 0.000 0.186 212 N C 1.511 176.992 175.510 -0.048 0.000 1.019 212 N CA 1.248 54.271 53.050 -0.045 0.000 0.856 212 N CB 0.035 38.488 38.487 -0.056 0.000 0.993 212 N HN 0.068 nan 8.380 nan 0.000 0.426 213 K N -0.274 120.096 120.400 -0.050 0.000 2.057 213 K HA -0.048 4.272 4.320 0.001 0.000 0.206 213 K C 1.683 178.262 176.600 -0.035 0.000 1.050 213 K CA 1.104 57.362 56.287 -0.049 0.000 0.935 213 K CB -0.105 32.365 32.500 -0.051 0.000 0.715 213 K HN 0.026 nan 8.250 nan 0.000 0.439 214 V N 1.705 121.601 119.914 -0.030 0.000 2.343 214 V HA -0.268 3.853 4.120 0.001 0.000 0.247 214 V C 2.457 178.538 176.094 -0.021 0.000 1.051 214 V CA 2.534 64.822 62.300 -0.021 0.000 1.036 214 V CB -0.996 30.815 31.823 -0.019 0.000 0.654 214 V HN 0.663 nan 8.190 nan 0.000 0.451 215 D N -0.654 119.731 120.400 -0.025 0.000 2.117 215 D HA -0.164 4.476 4.640 0.001 0.000 0.197 215 D C 2.134 178.418 176.300 -0.025 0.000 0.987 215 D CA 1.718 55.704 54.000 -0.024 0.000 0.829 215 D CB -0.469 40.316 40.800 -0.025 0.000 0.961 215 D HN 0.273 nan 8.370 nan 0.000 0.460 216 V N 0.581 120.477 119.914 -0.030 0.000 2.343 216 V HA -0.208 3.913 4.120 0.001 0.000 0.247 216 V C 2.979 179.058 176.094 -0.026 0.000 1.051 216 V CA 1.573 63.855 62.300 -0.030 0.000 1.036 216 V CB -0.225 31.575 31.823 -0.038 0.000 0.654 216 V HN 0.521 nan 8.190 nan 0.000 0.451 217 V N -0.038 119.862 119.914 -0.023 0.000 2.287 217 V HA -0.290 3.831 4.120 0.001 0.000 0.248 217 V C 2.579 178.660 176.094 -0.023 0.000 1.053 217 V CA 2.243 64.532 62.300 -0.019 0.000 1.027 217 V CB -0.811 31.007 31.823 -0.009 0.000 0.646 217 V HN 0.479 nan 8.190 nan 0.000 0.447 218 R N -0.369 120.119 120.500 -0.021 0.000 2.081 218 R HA -0.131 4.209 4.340 0.001 0.000 0.235 218 R C 2.543 178.829 176.300 -0.024 0.000 1.131 218 R CA 1.475 57.562 56.100 -0.022 0.000 0.960 218 R CB -0.353 29.936 30.300 -0.018 0.000 0.856 218 R HN 0.447 nan 8.270 nan 0.000 0.436 219 R N 0.294 120.780 120.500 -0.023 0.000 2.081 219 R HA -0.083 4.258 4.340 0.001 0.000 0.235 219 R C 2.352 178.637 176.300 -0.024 0.000 1.131 219 R CA 1.461 57.548 56.100 -0.022 0.000 0.960 219 R CB -0.356 29.931 30.300 -0.020 0.000 0.856 219 R HN 0.221 nan 8.270 nan 0.000 0.436 220 A N 0.976 123.781 122.820 -0.026 0.000 1.902 220 A HA -0.158 4.163 4.320 0.001 0.000 0.217 220 A C 2.132 179.694 177.584 -0.038 0.000 1.181 220 A CA 1.338 53.357 52.037 -0.030 0.000 0.623 220 A CB -0.502 18.480 19.000 -0.030 0.000 0.818 220 A HN 0.204 nan 8.150 nan 0.000 0.443 221 I N -0.447 120.098 120.570 -0.042 0.000 2.202 221 I HA -0.237 3.933 4.170 0.001 0.000 0.242 221 I C 2.993 179.085 176.117 -0.042 0.000 1.091 221 I CA 0.976 62.245 61.300 -0.051 0.000 1.368 221 I CB -0.419 37.549 38.000 -0.054 0.000 1.058 221 I HN 0.357 nan 8.210 nan 0.000 0.410 222 A N 1.233 124.033 122.820 -0.033 0.000 1.877 222 A HA -0.175 4.146 4.320 0.001 0.000 0.216 222 A C 2.306 179.876 177.584 -0.025 0.000 1.186 222 A CA 1.572 53.593 52.037 -0.027 0.000 0.620 222 A CB -0.836 18.151 19.000 -0.022 0.000 0.822 222 A HN 0.372 nan 8.150 nan 0.000 0.443 223 I N -0.155 120.401 120.570 -0.024 0.000 2.315 223 I HA -0.211 3.959 4.170 0.001 0.000 0.248 223 I C 1.921 178.025 176.117 -0.023 0.000 1.117 223 I CA 1.141 62.429 61.300 -0.021 0.000 1.404 223 I CB -0.347 37.642 38.000 -0.018 0.000 1.071 223 I HN 0.371 nan 8.210 nan 0.000 0.419 224 N N 0.090 118.772 118.700 -0.029 0.000 2.395 224 N HA -0.058 4.683 4.740 0.001 0.000 0.175 224 N C 0.031 175.519 175.510 -0.036 0.000 1.029 224 N CA 0.308 53.339 53.050 -0.032 0.000 0.897 224 N CB 0.177 38.641 38.487 -0.038 0.000 0.991 224 N HN 0.204 nan 8.380 nan 0.000 0.441 225 Q N 0.352 120.128 119.800 -0.041 0.000 2.453 225 Q HA -0.123 4.218 4.340 0.001 0.000 0.330 225 Q C -2.363 173.606 176.000 -0.052 0.000 1.417 225 Q CA 0.452 56.229 55.803 -0.042 0.000 0.902 225 Q CB -1.650 27.070 28.738 -0.030 0.000 1.154 225 Q HN 0.441 nan 8.270 nan 0.000 0.395 226 P HA 0.032 nan 4.420 nan 0.000 0.271 226 P C 0.081 177.325 177.300 -0.094 0.000 1.216 226 P CA -0.145 62.900 63.100 -0.092 0.000 0.776 226 P CB 0.617 32.234 31.700 -0.138 0.000 0.881 227 N N 3.947 122.605 118.700 -0.070 0.000 2.406 227 N HA 0.138 4.879 4.740 0.001 0.000 0.251 227 N C -1.734 173.742 175.510 -0.057 0.000 1.069 227 N CA -2.393 50.629 53.050 -0.047 0.000 0.947 227 N CB 0.309 38.786 38.487 -0.016 0.000 1.111 227 N HN 0.138 nan 8.380 nan 0.000 0.497 228 P HA -0.121 nan 4.420 nan 0.000 0.219 228 P C 0.935 178.307 177.300 0.120 0.000 1.146 228 P CA 1.471 64.548 63.100 -0.037 0.000 0.808 228 P CB 0.277 31.966 31.700 -0.019 0.000 0.779 229 R N -0.398 120.149 120.500 0.078 0.000 2.310 229 R HA 0.047 4.387 4.340 0.001 0.000 0.202 229 R C 0.726 177.084 176.300 0.095 0.000 0.933 229 R CA 0.811 56.966 56.100 0.091 0.000 1.054 229 R CB -1.082 29.249 30.300 0.052 0.000 0.985 229 R HN 0.107 nan 8.270 nan 0.000 0.489 230 D N -0.778 119.680 120.400 0.097 0.000 2.446 230 D HA 0.294 4.934 4.640 0.001 0.000 0.251 230 D C 1.235 177.619 176.300 0.140 0.000 1.137 230 D CA -0.049 54.003 54.000 0.087 0.000 0.890 230 D CB 0.981 41.807 40.800 0.044 0.000 1.071 230 D HN 0.087 nan 8.370 nan 0.000 0.528 231 G N 3.063 111.977 108.800 0.191 0.000 2.469 231 G HA2 -0.224 3.736 3.960 0.001 0.000 0.220 231 G HA3 -0.224 3.736 3.960 0.001 0.000 0.220 231 G C 1.552 176.562 174.900 0.182 0.000 1.136 231 G CA 0.491 45.757 45.100 0.276 0.000 0.759 231 G HN 0.607 nan 8.290 nan 0.000 0.562 232 I N 0.347 120.977 120.570 0.101 0.000 2.500 232 I HA -0.054 4.117 4.170 0.001 0.000 0.252 232 I C 2.303 178.451 176.117 0.051 0.000 1.142 232 I CA 1.124 62.465 61.300 0.069 0.000 1.451 232 I CB -0.126 37.902 38.000 0.046 0.000 1.093 232 I HN 0.120 nan 8.210 nan 0.000 0.430 233 D N 0.778 121.203 120.400 0.040 0.000 2.117 233 D HA -0.141 4.500 4.640 0.001 0.000 0.198 233 D C 2.195 178.486 176.300 -0.015 0.000 0.982 233 D CA 1.118 55.124 54.000 0.010 0.000 0.828 233 D CB 0.211 41.012 40.800 0.000 0.000 0.967 233 D HN 0.023 nan 8.370 nan 0.000 0.464 234 V N 0.497 120.392 119.914 -0.032 0.000 2.295 234 V HA -0.214 3.907 4.120 0.001 0.000 0.246 234 V C 2.644 178.710 176.094 -0.047 0.000 1.049 234 V CA 1.256 63.484 62.300 -0.120 0.000 1.024 234 V CB -0.550 31.069 31.823 -0.340 0.000 0.648 234 V HN 0.310 nan 8.190 nan 0.000 0.447 235 L N 0.840 122.086 121.223 0.037 0.000 2.012 235 L HA -0.191 4.149 4.340 0.001 0.000 0.210 235 L C 2.755 179.640 176.870 0.025 0.000 1.073 235 L CA 2.082 56.953 54.840 0.052 0.000 0.748 235 L CB -0.682 41.427 42.059 0.084 0.000 0.891 235 L HN 0.580 nan 8.230 nan 0.000 0.431 236 S N -0.913 114.802 115.700 0.025 0.000 2.402 236 S HA -0.149 4.322 4.470 0.001 0.000 0.229 236 S C 1.896 176.492 174.600 -0.007 0.000 1.021 236 S CA 0.726 58.939 58.200 0.021 0.000 0.974 236 S CB -0.116 63.102 63.200 0.030 0.000 0.800 236 S HN 0.372 nan 8.310 nan 0.000 0.484 237 K N 0.703 121.090 120.400 -0.021 0.000 2.078 237 K HA 0.130 4.451 4.320 0.001 0.000 0.203 237 K C 1.544 178.118 176.600 -0.043 0.000 1.043 237 K CA 1.379 57.645 56.287 -0.034 0.000 0.960 237 K CB 0.009 32.483 32.500 -0.043 0.000 0.761 237 K HN 0.447 nan 8.250 nan 0.000 0.448 238 V N -2.522 117.361 119.914 -0.053 0.000 3.070 238 V HA 0.396 4.517 4.120 0.001 0.000 0.345 238 V C 0.420 176.494 176.094 -0.035 0.000 1.403 238 V CA -0.354 61.916 62.300 -0.051 0.000 1.155 238 V CB 0.307 32.087 31.823 -0.072 0.000 1.140 238 V HN 0.210 nan 8.190 nan 0.000 0.505 239 G N 0.195 108.982 108.800 -0.021 0.000 2.945 239 G HA2 0.810 4.770 3.960 0.001 0.000 0.156 239 G HA3 0.810 4.770 3.960 0.001 0.000 0.156 239 G C 0.050 174.961 174.900 0.018 0.000 1.375 239 G CA -0.314 44.791 45.100 0.009 0.000 1.039 239 G HN 1.124 nan 8.290 nan 0.000 0.586 240 G N -2.531 106.284 108.800 0.026 0.000 2.608 240 G HA2 0.433 4.393 3.960 0.001 0.000 0.291 240 G HA3 0.433 4.393 3.960 0.001 0.000 0.291 240 G C 0.058 174.939 174.900 -0.032 0.000 1.425 240 G CA -0.615 44.445 45.100 -0.067 0.000 0.787 240 G HN 0.295 nan 8.290 nan 0.000 0.484 241 F N 0.325 120.239 119.950 -0.061 0.000 2.134 241 F HA -0.085 4.442 4.527 0.001 0.000 0.299 241 F C 2.738 178.526 175.800 -0.021 0.000 1.097 241 F CA 1.408 59.376 58.000 -0.054 0.000 1.264 241 F CB 0.185 39.127 39.000 -0.096 0.000 1.001 241 F HN 0.529 nan 8.300 nan 0.000 0.479 242 D N 0.582 121.087 120.400 0.175 0.000 2.117 242 D HA -0.171 4.469 4.640 0.001 0.000 0.197 242 D C 2.062 178.429 176.300 0.111 0.000 0.987 242 D CA 1.042 55.124 54.000 0.137 0.000 0.829 242 D CB -0.935 39.961 40.800 0.161 0.000 0.961 242 D HN 0.116 nan 8.370 nan 0.000 0.460 243 L N 0.639 121.933 121.223 0.119 0.000 2.042 243 L HA -0.093 4.248 4.340 0.001 0.000 0.210 243 L C 2.687 179.599 176.870 0.069 0.000 1.076 243 L CA 0.840 55.727 54.840 0.078 0.000 0.749 243 L CB -0.965 41.137 42.059 0.073 0.000 0.893 243 L HN 0.059 nan 8.230 nan 0.000 0.432 244 V N 0.120 120.088 119.914 0.092 0.000 2.295 244 V HA -0.209 3.912 4.120 0.001 0.000 0.246 244 V C 2.683 178.809 176.094 0.054 0.000 1.049 244 V CA 1.826 64.175 62.300 0.081 0.000 1.024 244 V CB -1.229 30.666 31.823 0.119 0.000 0.648 244 V HN 0.546 nan 8.190 nan 0.000 0.447 245 G N -0.717 108.117 108.800 0.058 0.000 2.440 245 G HA2 -0.291 3.670 3.960 0.001 0.000 0.218 245 G HA3 -0.291 3.670 3.960 0.001 0.000 0.218 245 G C 1.624 176.533 174.900 0.015 0.000 1.154 245 G CA 1.221 46.336 45.100 0.025 0.000 0.767 245 G HN 0.430 nan 8.290 nan 0.000 0.552 246 M N 0.386 120.001 119.600 0.026 0.000 2.117 246 M HA -0.075 4.406 4.480 0.001 0.000 0.262 246 M C 2.794 179.095 176.300 0.001 0.000 1.065 246 M CA 1.765 57.075 55.300 0.016 0.000 1.114 246 M CB -0.633 31.979 32.600 0.021 0.000 1.361 246 M HN 0.148 nan 8.290 nan 0.000 0.408 247 T N 0.234 114.791 114.554 0.005 0.000 2.788 247 T HA -0.105 4.246 4.350 0.001 0.000 0.268 247 T C 1.809 176.496 174.700 -0.020 0.000 1.044 247 T CA 1.563 63.660 62.100 -0.006 0.000 1.139 247 T CB -0.775 68.098 68.868 0.009 0.000 0.867 247 T HN 0.650 nan 8.240 nan 0.000 0.454 248 G N 0.993 109.782 108.800 -0.017 0.000 2.422 248 G HA2 -0.158 3.802 3.960 0.001 0.000 0.218 248 G HA3 -0.158 3.802 3.960 0.001 0.000 0.218 248 G C 1.676 176.535 174.900 -0.068 0.000 1.146 248 G CA 0.785 45.864 45.100 -0.034 0.000 0.769 248 G HN 0.448 nan 8.290 nan 0.000 0.547 249 V N 0.969 120.841 119.914 -0.070 0.000 2.358 249 V HA -0.194 3.927 4.120 0.001 0.000 0.246 249 V C 2.871 178.866 176.094 -0.166 0.000 1.047 249 V CA 2.059 64.279 62.300 -0.133 0.000 1.035 249 V CB -0.405 31.366 31.823 -0.088 0.000 0.658 249 V HN 0.375 nan 8.190 nan 0.000 0.452 250 M N -0.762 118.784 119.600 -0.090 0.000 2.132 250 M HA -0.127 4.353 4.480 0.001 0.000 0.263 250 M C 2.144 178.390 176.300 -0.090 0.000 1.065 250 M CA 1.863 57.123 55.300 -0.068 0.000 1.122 250 M CB -0.427 32.158 32.600 -0.024 0.000 1.365 250 M HN 0.248 nan 8.290 nan 0.000 0.411 251 L N -0.681 120.491 121.223 -0.086 0.000 2.093 251 L HA -0.087 4.253 4.340 0.001 0.000 0.208 251 L C 2.651 179.441 176.870 -0.134 0.000 1.085 251 L CA 1.200 55.987 54.840 -0.088 0.000 0.755 251 L CB -1.157 40.865 42.059 -0.061 0.000 0.904 251 L HN 0.412 nan 8.230 nan 0.000 0.435 252 G N -0.462 108.241 108.800 -0.162 0.000 2.402 252 G HA2 -0.182 3.778 3.960 0.001 0.000 0.216 252 G HA3 -0.182 3.778 3.960 0.001 0.000 0.216 252 G C 1.782 176.516 174.900 -0.276 0.000 1.162 252 G CA 0.722 45.701 45.100 -0.203 0.000 0.777 252 G HN 0.438 nan 8.290 nan 0.000 0.539 253 A N 1.203 123.817 122.820 -0.342 0.000 1.898 253 A HA 0.301 4.622 4.320 0.001 0.000 0.216 253 A C 2.804 180.197 177.584 -0.318 0.000 1.181 253 A CA 2.168 54.009 52.037 -0.328 0.000 0.620 253 A CB -0.767 18.081 19.000 -0.254 0.000 0.819 253 A HN 0.723 nan 8.150 nan 0.000 0.442 254 A N -0.057 122.549 122.820 -0.357 0.000 1.877 254 A HA -0.161 4.160 4.320 0.001 0.000 0.216 254 A C 2.178 179.414 177.584 -0.580 0.000 1.186 254 A CA 2.164 53.804 52.037 -0.663 0.000 0.620 254 A CB -0.463 18.368 19.000 -0.282 0.000 0.822 254 A HN 0.464 nan 8.150 nan 0.000 0.443 255 R N -0.305 120.014 120.500 -0.302 0.000 2.105 255 R HA -0.116 4.224 4.340 0.001 0.000 0.239 255 R C 1.821 178.007 176.300 -0.190 0.000 1.135 255 R CA 2.110 58.091 56.100 -0.199 0.000 0.967 255 R CB -1.534 28.686 30.300 -0.134 0.000 0.861 255 R HN 0.463 nan 8.270 nan 0.000 0.442 256 c N -0.033 118.446 118.600 -0.201 0.000 2.522 256 c HA 0.307 4.878 4.570 0.001 0.000 0.271 256 c C 1.272 175.283 174.090 -0.130 0.000 1.425 256 c CA 0.759 57.013 56.329 -0.124 0.000 1.751 256 c CB -1.462 41.005 42.510 -0.071 0.000 1.775 256 c HN 0.790 nan 8.230 nan 0.000 0.557 257 G N 0.895 109.512 108.800 -0.305 0.000 2.221 257 G HA2 -0.241 3.719 3.960 0.001 0.000 0.265 257 G HA3 -0.241 3.719 3.960 0.001 0.000 0.265 257 G C -0.197 174.684 174.900 -0.031 0.000 1.041 257 G CA 0.347 45.287 45.100 -0.267 0.000 0.807 257 G HN 0.540 nan 8.290 nan 0.000 0.502 258 L N 0.489 121.676 121.223 -0.060 0.000 2.333 258 L HA 0.633 4.973 4.340 0.001 0.000 0.269 258 L C -1.834 175.192 176.870 0.260 0.000 1.010 258 L CA -2.685 52.252 54.840 0.161 0.000 0.818 258 L CB 2.448 44.660 42.059 0.256 0.000 1.306 258 L HN -0.076 nan 8.230 nan 0.000 0.430 259 P HA 0.137 nan 4.420 nan 0.000 0.278 259 P C -1.228 176.238 177.300 0.276 0.000 1.238 259 P CA -0.213 63.041 63.100 0.256 0.000 0.794 259 P CB 2.249 34.049 31.700 0.166 0.000 0.955 260 V N 4.647 124.701 119.914 0.232 0.000 2.623 260 V HA 0.350 4.471 4.120 0.001 0.000 0.304 260 V C -0.762 175.434 176.094 0.170 0.000 1.054 260 V CA -1.025 61.408 62.300 0.222 0.000 0.882 260 V CB 1.531 33.452 31.823 0.163 0.000 1.002 260 V HN 0.334 nan 8.190 nan 0.000 0.424 261 L N 7.106 128.430 121.223 0.169 0.000 2.290 261 L HA 0.462 4.802 4.340 0.001 0.000 0.284 261 L C 0.186 177.145 176.870 0.148 0.000 1.078 261 L CA -0.192 54.743 54.840 0.157 0.000 0.815 261 L CB 1.283 43.436 42.059 0.156 0.000 1.162 261 L HN 0.525 nan 8.230 nan 0.000 0.435 262 L N 2.240 123.550 121.223 0.145 0.000 2.479 262 L HA 0.200 4.541 4.340 0.001 0.000 0.248 262 L C 0.294 177.265 176.870 0.169 0.000 1.205 262 L CA 0.103 55.030 54.840 0.144 0.000 0.817 262 L CB 0.771 42.929 42.059 0.166 0.000 1.162 262 L HN 0.665 nan 8.230 nan 0.000 0.486 263 D N -0.875 119.606 120.400 0.135 0.000 3.435 263 D HA 0.310 4.951 4.640 0.001 0.000 0.209 263 D C 0.283 176.609 176.300 0.043 0.000 1.157 263 D CA 0.393 54.500 54.000 0.179 0.000 1.322 263 D CB 0.225 41.101 40.800 0.127 0.000 0.924 263 D HN 0.507 nan 8.370 nan 0.000 0.180 264 G N -0.964 107.769 108.800 -0.111 0.000 2.890 264 G HA2 0.201 4.162 3.960 0.001 0.000 0.189 264 G HA3 0.201 4.162 3.960 0.001 0.000 0.189 264 G C 0.516 174.748 174.900 -1.113 0.000 1.342 264 G CA -0.258 44.540 45.100 -0.504 0.000 1.026 264 G HN 0.362 nan 8.290 nan 0.000 0.579 265 F N -0.313 119.081 119.950 -0.926 0.000 2.120 265 F HA -0.109 4.419 4.527 0.001 0.000 0.300 265 F C 2.478 178.045 175.800 -0.388 0.000 1.095 265 F CA 1.141 58.719 58.000 -0.705 0.000 1.249 265 F CB 0.139 38.985 39.000 -0.255 0.000 0.995 265 F HN 0.033 nan 8.300 nan 0.000 0.480 266 L N 0.177 121.264 121.223 -0.227 0.000 2.012 266 L HA -0.242 4.098 4.340 0.001 0.000 0.210 266 L C 2.806 179.546 176.870 -0.217 0.000 1.073 266 L CA 2.317 57.038 54.840 -0.198 0.000 0.748 266 L CB -1.654 40.371 42.059 -0.057 0.000 0.891 266 L HN 0.397 nan 8.230 nan 0.000 0.431 267 S N -1.492 114.080 115.700 -0.213 0.000 2.423 267 S HA -0.189 4.282 4.470 0.001 0.000 0.231 267 S C 2.010 176.587 174.600 -0.038 0.000 1.014 267 S CA 0.631 58.769 58.200 -0.104 0.000 0.965 267 S CB -0.711 62.462 63.200 -0.044 0.000 0.785 267 S HN 0.500 nan 8.310 nan 0.000 0.495 268 Y N 1.936 122.134 120.300 -0.171 0.000 2.242 268 Y HA -0.072 4.479 4.550 0.001 0.000 0.291 268 Y C 3.146 178.906 175.900 -0.233 0.000 1.137 268 Y CA 0.594 58.574 58.100 -0.200 0.000 1.181 268 Y CB -0.424 37.904 38.460 -0.219 0.000 0.989 268 Y HN 0.311 nan 8.280 nan 0.000 0.527 269 S N 0.380 115.966 115.700 -0.190 0.000 2.368 269 S HA -0.227 4.243 4.470 0.001 0.000 0.225 269 S C 2.286 176.851 174.600 -0.058 0.000 1.030 269 S CA 1.071 59.172 58.200 -0.165 0.000 0.999 269 S CB -0.507 62.539 63.200 -0.256 0.000 0.844 269 S HN 0.522 nan 8.310 nan 0.000 0.459 270 A N 1.340 124.126 122.820 -0.057 0.000 1.969 270 A HA 0.195 4.516 4.320 0.001 0.000 0.218 270 A C 2.301 179.854 177.584 -0.053 0.000 1.169 270 A CA 1.547 53.569 52.037 -0.026 0.000 0.635 270 A CB -0.888 18.104 19.000 -0.014 0.000 0.810 270 A HN 0.505 nan 8.150 nan 0.000 0.445 271 A N -0.285 122.504 122.820 -0.052 0.000 1.930 271 A HA 0.050 4.371 4.320 0.001 0.000 0.217 271 A C 2.125 179.616 177.584 -0.155 0.000 1.175 271 A CA 1.242 53.240 52.037 -0.066 0.000 0.627 271 A CB -0.510 18.477 19.000 -0.022 0.000 0.815 271 A HN 0.457 nan 8.150 nan 0.000 0.443 272 L N -0.730 120.364 121.223 -0.215 0.000 2.017 272 L HA -0.226 4.115 4.340 0.001 0.000 0.208 272 L C 3.129 179.552 176.870 -0.746 0.000 1.073 272 L CA 1.198 55.774 54.840 -0.440 0.000 0.745 272 L CB -0.552 41.256 42.059 -0.418 0.000 0.894 272 L HN 0.448 nan 8.230 nan 0.000 0.432 273 A N -0.101 122.371 122.820 -0.580 0.000 1.877 273 A HA -0.178 4.143 4.320 0.001 0.000 0.216 273 A C 2.532 179.992 177.584 -0.206 0.000 1.186 273 A CA 1.740 53.548 52.037 -0.382 0.000 0.620 273 A CB -0.771 18.255 19.000 0.044 0.000 0.822 273 A HN 0.411 nan 8.150 nan 0.000 0.443 274 A N -0.921 121.815 122.820 -0.140 0.000 1.883 274 A HA -0.219 4.101 4.320 0.001 0.000 0.217 274 A C 2.271 179.800 177.584 -0.092 0.000 1.186 274 A CA 1.826 53.814 52.037 -0.082 0.000 0.624 274 A CB -1.329 17.637 19.000 -0.055 0.000 0.822 274 A HN 0.625 nan 8.150 nan 0.000 0.444 275 C N -1.304 117.917 119.300 -0.132 0.000 2.448 275 C HA -0.000 4.460 4.460 0.001 0.000 0.280 275 C C 2.752 177.672 174.990 -0.117 0.000 1.398 275 C CA 1.220 60.173 59.018 -0.108 0.000 1.774 275 C CB -0.946 26.725 27.740 -0.116 0.000 1.888 275 C HN 0.761 nan 8.230 nan 0.000 0.519 276 Q N 1.163 120.853 119.800 -0.184 0.000 2.096 276 Q HA 0.039 4.380 4.340 0.001 0.000 0.197 276 Q C 1.897 177.873 176.000 -0.041 0.000 0.964 276 Q CA 1.606 57.333 55.803 -0.126 0.000 0.838 276 Q CB -0.348 28.276 28.738 -0.190 0.000 0.906 276 Q HN 0.646 nan 8.270 nan 0.000 0.444 277 I N -0.143 120.404 120.570 -0.037 0.000 2.252 277 I HA -0.084 4.087 4.170 0.001 0.000 0.245 277 I C 0.385 176.497 176.117 -0.008 0.000 1.102 277 I CA 0.919 62.216 61.300 -0.006 0.000 1.385 277 I CB -0.027 37.971 38.000 -0.003 0.000 1.064 277 I HN 0.172 nan 8.210 nan 0.000 0.414 278 A N -0.088 122.721 122.820 -0.018 0.000 2.611 278 A HA 0.473 4.794 4.320 0.001 0.000 0.282 278 A C -2.176 175.405 177.584 -0.005 0.000 1.114 278 A CA -0.871 51.162 52.037 -0.006 0.000 0.800 278 A CB 0.458 19.457 19.000 -0.002 0.000 1.325 278 A HN -0.107 nan 8.150 nan 0.000 0.411 279 P HA -0.144 nan 4.420 nan 0.000 0.221 279 P C 1.621 178.929 177.300 0.014 0.000 1.145 279 P CA 1.793 64.889 63.100 -0.007 0.000 0.795 279 P CB 0.326 32.021 31.700 -0.008 0.000 0.775 280 A N -0.789 122.051 122.820 0.034 0.000 2.178 280 A HA -0.107 4.214 4.320 0.001 0.000 0.218 280 A C 2.102 179.776 177.584 0.149 0.000 1.157 280 A CA 1.163 53.245 52.037 0.075 0.000 0.689 280 A CB -1.450 17.598 19.000 0.079 0.000 0.787 280 A HN 0.070 nan 8.150 nan 0.000 0.465 281 V N -0.376 119.605 119.914 0.111 0.000 2.548 281 V HA -0.179 3.941 4.120 0.001 0.000 0.249 281 V C 2.531 178.724 176.094 0.164 0.000 1.055 281 V CA 1.916 64.316 62.300 0.165 0.000 1.065 281 V CB -0.743 31.116 31.823 0.060 0.000 0.681 281 V HN 0.628 nan 8.190 nan 0.000 0.462 282 R N 1.459 121.991 120.500 0.055 0.000 2.113 282 R HA -0.175 4.166 4.340 0.001 0.000 0.244 282 R C -0.300 175.974 176.300 -0.044 0.000 1.142 282 R CA 2.286 58.385 56.100 -0.001 0.000 0.953 282 R CB -1.831 28.451 30.300 -0.030 0.000 0.860 282 R HN 0.392 nan 8.270 nan 0.000 0.438 283 P HA -0.086 nan 4.420 nan 0.000 0.225 283 P C 0.174 177.230 177.300 -0.406 0.000 1.148 283 P CA 1.123 64.043 63.100 -0.300 0.000 0.779 283 P CB -0.035 31.405 31.700 -0.433 0.000 0.780 284 Y N -1.579 118.726 120.300 0.007 0.000 2.478 284 Y HA 0.170 4.721 4.550 0.001 0.000 0.261 284 Y C 1.146 177.066 175.900 0.033 0.000 1.127 284 Y CA -0.203 57.910 58.100 0.022 0.000 1.288 284 Y CB -0.376 38.095 38.460 0.019 0.000 1.084 284 Y HN -0.155 nan 8.280 nan 0.000 0.530 285 L N 1.653 122.943 121.223 0.110 0.000 2.326 285 L HA 0.355 4.695 4.340 0.001 0.000 0.278 285 L C -0.519 176.391 176.870 0.066 0.000 1.092 285 L CA -0.182 54.709 54.840 0.085 0.000 0.810 285 L CB 1.011 43.096 42.059 0.044 0.000 1.153 285 L HN -0.019 nan 8.230 nan 0.000 0.439 286 I N 4.647 125.274 120.570 0.095 0.000 2.447 286 I HA 0.356 4.527 4.170 0.001 0.000 0.287 286 I C -2.209 173.972 176.117 0.107 0.000 1.023 286 I CA -1.994 59.377 61.300 0.118 0.000 1.083 286 I CB 2.407 40.513 38.000 0.177 0.000 1.245 286 I HN 0.380 nan 8.210 nan 0.000 0.434 287 P HA 0.183 nan 4.420 nan 0.000 0.274 287 P C -0.159 177.205 177.300 0.106 0.000 1.237 287 P CA -0.197 62.894 63.100 -0.015 0.000 0.793 287 P CB 1.834 33.411 31.700 -0.205 0.000 0.977 288 S N 0.450 116.250 115.700 0.167 0.000 3.226 288 S HA 0.142 4.613 4.470 0.001 0.000 0.195 288 S C 0.845 175.633 174.600 0.312 0.000 0.793 288 S CA -0.100 58.277 58.200 0.294 0.000 0.816 288 S CB -0.682 62.709 63.200 0.319 0.000 0.847 288 S HN 0.753 nan 8.310 nan 0.000 0.630 289 H N -0.125 119.040 119.070 0.159 0.000 2.754 289 H HA 0.630 5.187 4.556 0.001 0.000 0.352 289 H C -1.847 173.575 175.328 0.155 0.000 1.213 289 H CA -1.355 54.789 56.048 0.159 0.000 1.244 289 H CB 0.787 30.641 29.762 0.154 0.000 1.843 289 H HN 0.365 nan 8.280 nan 0.000 0.587 290 F N 1.941 121.817 119.950 -0.124 0.000 2.313 290 F HA 0.245 4.773 4.527 0.001 0.000 0.369 290 F C 0.675 176.413 175.800 -0.103 0.000 1.109 290 F CA -0.433 57.442 58.000 -0.208 0.000 1.132 290 F CB 0.635 39.353 39.000 -0.471 0.000 1.291 290 F HN 0.616 nan 8.300 nan 0.000 0.496 291 S N 3.911 119.632 115.700 0.036 0.000 2.563 291 S HA 0.276 4.747 4.470 0.001 0.000 0.284 291 S C 1.237 175.997 174.600 0.266 0.000 1.331 291 S CA 0.133 58.404 58.200 0.119 0.000 1.047 291 S CB 0.778 63.962 63.200 -0.025 0.000 0.859 291 S HN 0.841 nan 8.310 nan 0.000 0.514 292 A N 3.076 126.006 122.820 0.184 0.000 2.238 292 A HA 0.213 4.534 4.320 0.001 0.000 0.208 292 A C 0.698 178.308 177.584 0.043 0.000 1.177 292 A CA 0.125 52.234 52.037 0.121 0.000 0.804 292 A CB -0.382 18.671 19.000 0.088 0.000 0.823 292 A HN 0.850 nan 8.150 nan 0.000 0.482 293 E N 0.486 120.680 120.200 -0.009 0.000 2.384 293 E HA 0.137 4.487 4.350 0.001 0.000 0.266 293 E C 1.129 177.611 176.600 -0.196 0.000 1.012 293 E CA 0.045 56.332 56.400 -0.188 0.000 0.901 293 E CB 0.686 30.145 29.700 -0.402 0.000 0.967 293 E HN 0.297 nan 8.360 nan 0.000 0.435 294 K N 2.683 122.950 120.400 -0.221 0.000 2.089 294 K HA -0.166 4.154 4.320 0.001 0.000 0.210 294 K C 1.326 177.856 176.600 -0.117 0.000 1.048 294 K CA 1.725 57.931 56.287 -0.136 0.000 0.926 294 K CB -0.349 32.077 32.500 -0.123 0.000 0.714 294 K HN 0.639 nan 8.250 nan 0.000 0.448 295 G N -0.736 107.887 108.800 -0.295 0.000 3.181 295 G HA2 0.093 4.054 3.960 0.001 0.000 0.219 295 G HA3 0.093 4.054 3.960 0.001 0.000 0.219 295 G C 1.173 176.222 174.900 0.248 0.000 1.182 295 G CA 0.453 45.538 45.100 -0.024 0.000 0.791 295 G HN 0.389 nan 8.290 nan 0.000 0.537 296 A N 1.155 124.078 122.820 0.171 0.000 1.865 296 A HA 0.027 4.348 4.320 0.001 0.000 0.217 296 A C 2.730 180.361 177.584 0.079 0.000 1.191 296 A CA 2.514 54.739 52.037 0.313 0.000 0.623 296 A CB -0.763 18.389 19.000 0.254 0.000 0.826 296 A HN 0.517 nan 8.150 nan 0.000 0.444 297 R N -0.000 120.611 120.500 0.186 0.000 2.096 297 R HA -0.099 4.242 4.340 0.001 0.000 0.240 297 R C 2.083 178.442 176.300 0.100 0.000 1.139 297 R CA 1.922 58.143 56.100 0.201 0.000 0.952 297 R CB -1.523 28.947 30.300 0.284 0.000 0.854 297 R HN 0.672 nan 8.270 nan 0.000 0.436 298 I N 0.440 121.098 120.570 0.147 0.000 2.142 298 I HA -0.202 3.969 4.170 0.001 0.000 0.240 298 I C 3.136 179.385 176.117 0.221 0.000 1.078 298 I CA 1.338 62.753 61.300 0.191 0.000 1.343 298 I CB -0.484 37.636 38.000 0.200 0.000 1.046 298 I HN 0.482 nan 8.210 nan 0.000 0.405 299 A N 1.041 123.966 122.820 0.175 0.000 1.883 299 A HA -0.184 4.137 4.320 0.001 0.000 0.217 299 A C 2.308 179.847 177.584 -0.075 0.000 1.186 299 A CA 1.560 53.655 52.037 0.096 0.000 0.624 299 A CB -0.964 18.140 19.000 0.172 0.000 0.822 299 A HN 0.386 nan 8.150 nan 0.000 0.444 300 L N -0.861 120.201 121.223 -0.269 0.000 2.083 300 L HA -0.194 4.146 4.340 0.001 0.000 0.209 300 L C 3.086 179.829 176.870 -0.210 0.000 1.083 300 L CA 1.000 55.590 54.840 -0.416 0.000 0.752 300 L CB -0.518 41.161 42.059 -0.634 0.000 0.899 300 L HN 0.449 nan 8.230 nan 0.000 0.433 301 A N -0.999 121.752 122.820 -0.115 0.000 1.933 301 A HA -0.227 4.093 4.320 0.001 0.000 0.218 301 A C 2.105 179.579 177.584 -0.182 0.000 1.175 301 A CA 1.386 53.347 52.037 -0.127 0.000 0.628 301 A CB -0.753 18.180 19.000 -0.113 0.000 0.814 301 A HN 0.444 nan 8.150 nan 0.000 0.444 302 H N -0.945 118.083 119.070 -0.071 0.000 2.495 302 H HA 0.101 4.658 4.556 0.001 0.000 0.287 302 H C 1.492 176.766 175.328 -0.091 0.000 1.033 302 H CA 1.167 57.179 56.048 -0.060 0.000 1.307 302 H CB 0.091 29.833 29.762 -0.034 0.000 1.401 302 H HN 0.404 nan 8.280 nan 0.000 0.555 303 L N 0.011 121.209 121.223 -0.041 0.000 2.567 303 L HA 0.032 4.373 4.340 0.001 0.000 0.225 303 L C 0.622 177.426 176.870 -0.109 0.000 1.119 303 L CA -0.031 54.753 54.840 -0.093 0.000 0.871 303 L CB 0.307 42.276 42.059 -0.150 0.000 1.036 303 L HN -0.041 nan 8.230 nan 0.000 0.459 304 S N 0.857 116.488 115.700 -0.115 0.000 3.631 304 S HA -0.187 4.283 4.470 0.001 0.000 0.366 304 S C 0.082 174.610 174.600 -0.120 0.000 0.993 304 S CA 0.813 58.948 58.200 -0.108 0.000 1.167 304 S CB -1.116 62.033 63.200 -0.083 0.000 0.909 304 S HN 0.364 nan 8.310 nan 0.000 0.478 305 M N 0.844 120.344 119.600 -0.166 0.000 2.465 305 M HA 0.558 5.038 4.480 0.001 0.000 0.316 305 M C 0.020 176.194 176.300 -0.210 0.000 1.121 305 M CA -0.082 55.099 55.300 -0.198 0.000 0.934 305 M CB 2.116 34.561 32.600 -0.259 0.000 1.692 305 M HN 0.302 nan 8.290 nan 0.000 0.444 306 E N 3.098 123.182 120.200 -0.194 0.000 2.267 306 E HA 0.579 4.930 4.350 0.001 0.000 0.248 306 E C -2.985 173.476 176.600 -0.232 0.000 0.899 306 E CA -1.927 54.394 56.400 -0.132 0.000 0.764 306 E CB 0.682 30.353 29.700 -0.047 0.000 1.227 306 E HN 0.366 nan 8.360 nan 0.000 0.421 307 P HA 0.119 nan 4.420 nan 0.000 0.268 307 P C -0.027 177.226 177.300 -0.078 0.000 1.208 307 P CA -0.019 62.962 63.100 -0.198 0.000 0.777 307 P CB 0.481 32.133 31.700 -0.080 0.000 0.875 308 Y N 0.115 120.528 120.300 0.188 0.000 2.365 308 Y HA 0.144 4.694 4.550 0.001 0.000 0.293 308 Y C 1.004 177.067 175.900 0.272 0.000 1.119 308 Y CA 0.638 58.856 58.100 0.196 0.000 1.203 308 Y CB -0.291 38.250 38.460 0.136 0.000 1.026 308 Y HN 0.109 nan 8.280 nan 0.000 0.549 309 L N 0.467 121.952 121.223 0.437 0.000 2.307 309 L HA 0.362 4.702 4.340 0.001 0.000 0.284 309 L C -1.055 176.081 176.870 0.443 0.000 1.023 309 L CA -0.601 54.484 54.840 0.409 0.000 0.810 309 L CB 1.051 43.302 42.059 0.320 0.000 1.231 309 L HN 0.033 nan 8.230 nan 0.000 0.423 310 H N 4.815 124.000 119.070 0.192 0.000 2.632 310 H HA 0.350 4.906 4.556 0.001 0.000 0.258 310 H C 0.096 175.503 175.328 0.132 0.000 1.278 310 H CA -0.452 55.693 56.048 0.161 0.000 1.352 310 H CB 0.953 30.754 29.762 0.066 0.000 1.418 310 H HN 0.451 nan 8.280 nan 0.000 0.513 311 M N 0.803 120.544 119.600 0.235 0.000 2.313 311 M HA 0.309 4.790 4.480 0.001 0.000 0.273 311 M C 1.090 177.468 176.300 0.130 0.000 1.049 311 M CA 0.069 55.461 55.300 0.153 0.000 1.004 311 M CB -0.305 32.357 32.600 0.103 0.000 1.461 311 M HN 0.636 nan 8.290 nan 0.000 0.514 312 A N 1.220 124.134 122.820 0.156 0.000 2.799 312 A HA -0.225 4.096 4.320 0.001 0.000 0.287 312 A C 0.335 177.995 177.584 0.128 0.000 1.484 312 A CA 0.801 52.914 52.037 0.126 0.000 0.813 312 A CB -2.196 16.851 19.000 0.077 0.000 1.009 312 A HN 0.552 nan 8.150 nan 0.000 0.545 313 M N -0.836 118.870 119.600 0.177 0.000 2.274 313 M HA 0.489 4.970 4.480 0.001 0.000 0.344 313 M C 1.338 177.746 176.300 0.179 0.000 1.161 313 M CA 0.468 55.836 55.300 0.114 0.000 1.126 313 M CB 0.850 33.419 32.600 -0.052 0.000 1.522 313 M HN 0.512 nan 8.290 nan 0.000 0.461 314 R N 1.704 122.270 120.500 0.108 0.000 2.490 314 R HA 0.149 4.489 4.340 0.001 0.000 0.410 314 R C -0.089 176.252 176.300 0.067 0.000 0.876 314 R CA -0.255 55.906 56.100 0.102 0.000 1.061 314 R CB -0.389 29.951 30.300 0.066 0.000 1.553 314 R HN 0.621 nan 8.270 nan 0.000 0.593 315 L N 0.691 121.948 121.223 0.056 0.000 2.127 315 L HA 0.390 4.731 4.340 0.001 0.000 0.203 315 L C 0.994 177.892 176.870 0.048 0.000 1.080 315 L CA 2.403 57.267 54.840 0.040 0.000 0.768 315 L CB -0.137 41.935 42.059 0.022 0.000 0.924 315 L HN 0.578 nan 8.230 nan 0.000 0.444 316 G N -0.637 108.198 108.800 0.058 0.000 2.499 316 G HA2 -0.285 3.675 3.960 0.001 0.000 0.232 316 G HA3 -0.285 3.675 3.960 0.001 0.000 0.232 316 G C 0.330 175.261 174.900 0.051 0.000 1.251 316 G CA 0.100 45.237 45.100 0.061 0.000 0.917 316 G HN 0.478 nan 8.290 nan 0.000 0.580 317 E N -1.583 118.648 120.200 0.052 0.000 3.870 317 E HA -0.254 4.097 4.350 0.001 0.000 0.329 317 E C 1.597 178.232 176.600 0.059 0.000 0.702 317 E CA 2.043 58.474 56.400 0.052 0.000 1.174 317 E CB -1.586 28.140 29.700 0.043 0.000 1.619 317 E HN 2.778 nan 8.360 nan 0.000 0.441 318 G N -0.181 108.658 108.800 0.064 0.000 2.144 318 G HA2 -0.340 3.621 3.960 0.001 0.000 0.218 318 G HA3 -0.340 3.621 3.960 0.001 0.000 0.218 318 G C 0.832 175.769 174.900 0.063 0.000 0.988 318 G CA 1.075 46.221 45.100 0.077 0.000 0.659 318 G HN 0.734 nan 8.290 nan 0.000 0.522 319 S N -0.450 115.271 115.700 0.035 0.000 2.382 319 S HA 0.080 4.551 4.470 0.001 0.000 0.228 319 S C 2.463 177.043 174.600 -0.033 0.000 1.027 319 S CA 1.795 59.995 58.200 0.001 0.000 0.991 319 S CB -0.608 62.579 63.200 -0.021 0.000 0.823 319 S HN 1.509 nan 8.310 nan 0.000 0.469 320 G N 1.438 110.195 108.800 -0.072 0.000 2.403 320 G HA2 0.157 4.117 3.960 0.001 0.000 0.216 320 G HA3 0.157 4.117 3.960 0.001 0.000 0.216 320 G C 1.650 176.609 174.900 0.099 0.000 1.154 320 G CA 0.665 45.691 45.100 -0.123 0.000 0.784 320 G HN 0.739 nan 8.290 nan 0.000 0.538 321 A N 1.345 124.246 122.820 0.135 0.000 1.883 321 A HA 0.214 4.534 4.320 0.001 0.000 0.217 321 A C 2.814 180.460 177.584 0.104 0.000 1.186 321 A CA 2.350 54.472 52.037 0.141 0.000 0.624 321 A CB -0.837 18.242 19.000 0.133 0.000 0.822 321 A HN 0.772 nan 8.150 nan 0.000 0.444 322 A N -0.787 122.078 122.820 0.076 0.000 1.933 322 A HA -0.024 4.296 4.320 0.001 0.000 0.218 322 A C 2.093 179.707 177.584 0.050 0.000 1.175 322 A CA 1.666 53.738 52.037 0.058 0.000 0.628 322 A CB -0.557 18.471 19.000 0.046 0.000 0.814 322 A HN 0.655 nan 8.150 nan 0.000 0.444 323 L N -0.667 120.582 121.223 0.044 0.000 2.201 323 L HA 0.020 4.361 4.340 0.001 0.000 0.212 323 L C 2.408 179.318 176.870 0.067 0.000 1.105 323 L CA 1.819 56.684 54.840 0.042 0.000 0.775 323 L CB -0.374 41.696 42.059 0.018 0.000 0.913 323 L HN 0.320 nan 8.230 nan 0.000 0.440 324 A N -1.557 121.320 122.820 0.095 0.000 2.178 324 A HA 0.012 4.333 4.320 0.001 0.000 0.211 324 A C 2.132 179.759 177.584 0.072 0.000 1.157 324 A CA 0.633 52.738 52.037 0.113 0.000 0.780 324 A CB -0.410 18.705 19.000 0.191 0.000 0.828 324 A HN 0.441 nan 8.150 nan 0.000 0.476 325 M N -0.137 119.499 119.600 0.061 0.000 2.144 325 M HA -0.134 4.346 4.480 0.001 0.000 0.260 325 M C -0.704 175.608 176.300 0.019 0.000 1.067 325 M CA 1.857 57.180 55.300 0.039 0.000 1.095 325 M CB -1.377 31.243 32.600 0.033 0.000 1.365 325 M HN 0.149 nan 8.290 nan 0.000 0.406 326 P HA -0.106 nan 4.420 nan 0.000 0.220 326 P C 1.305 178.601 177.300 -0.007 0.000 1.148 326 P CA 1.214 64.319 63.100 0.009 0.000 0.803 326 P CB -0.150 31.558 31.700 0.014 0.000 0.782 327 I N -1.536 119.022 120.570 -0.020 0.000 2.252 327 I HA -0.176 3.995 4.170 0.001 0.000 0.245 327 I C 2.078 178.142 176.117 -0.089 0.000 1.102 327 I CA 1.192 62.446 61.300 -0.076 0.000 1.385 327 I CB -0.671 37.245 38.000 -0.140 0.000 1.064 327 I HN -0.167 nan 8.210 nan 0.000 0.414 328 V N 0.799 120.680 119.914 -0.054 0.000 2.358 328 V HA -0.252 3.869 4.120 0.001 0.000 0.246 328 V C 2.304 178.390 176.094 -0.014 0.000 1.047 328 V CA 1.821 64.100 62.300 -0.035 0.000 1.035 328 V CB -0.684 31.139 31.823 0.000 0.000 0.658 328 V HN 0.426 nan 8.190 nan 0.000 0.452 329 E N 0.282 120.480 120.200 -0.004 0.000 2.153 329 E HA -0.162 4.189 4.350 0.001 0.000 0.194 329 E C 2.304 178.917 176.600 0.022 0.000 0.988 329 E CA 1.159 57.566 56.400 0.012 0.000 0.811 329 E CB -0.284 29.422 29.700 0.010 0.000 0.746 329 E HN 0.614 nan 8.360 nan 0.000 0.466 330 A N 1.430 124.253 122.820 0.005 0.000 1.930 330 A HA -0.074 4.247 4.320 0.001 0.000 0.217 330 A C 2.375 179.973 177.584 0.023 0.000 1.175 330 A CA 1.497 53.541 52.037 0.010 0.000 0.627 330 A CB -0.472 18.521 19.000 -0.012 0.000 0.815 330 A HN 0.287 nan 8.150 nan 0.000 0.443 331 A N -1.070 121.752 122.820 0.004 0.000 1.969 331 A HA -0.135 4.186 4.320 0.001 0.000 0.218 331 A C 2.247 179.876 177.584 0.075 0.000 1.169 331 A CA 1.632 53.682 52.037 0.021 0.000 0.635 331 A CB -1.119 17.870 19.000 -0.019 0.000 0.810 331 A HN 0.598 nan 8.150 nan 0.000 0.445 332 C N -1.157 118.191 119.300 0.080 0.000 2.457 332 C HA 0.162 4.623 4.460 0.001 0.000 0.278 332 C C 3.285 178.431 174.990 0.260 0.000 1.309 332 C CA 0.536 59.653 59.018 0.164 0.000 1.735 332 C CB -1.226 26.600 27.740 0.143 0.000 1.992 332 C HN 0.706 nan 8.230 nan 0.000 0.493 333 A N 0.601 123.519 122.820 0.165 0.000 1.902 333 A HA -0.224 4.096 4.320 0.001 0.000 0.217 333 A C 2.217 179.889 177.584 0.145 0.000 1.181 333 A CA 1.971 54.098 52.037 0.150 0.000 0.623 333 A CB -0.737 18.313 19.000 0.085 0.000 0.818 333 A HN 0.648 nan 8.150 nan 0.000 0.443 334 M N -1.687 117.983 119.600 0.117 0.000 2.065 334 M HA -0.156 4.324 4.480 0.001 0.000 0.259 334 M C 2.107 178.471 176.300 0.106 0.000 1.069 334 M CA 2.399 57.752 55.300 0.089 0.000 1.110 334 M CB -0.363 32.281 32.600 0.073 0.000 1.328 334 M HN 0.400 nan 8.290 nan 0.000 0.405 335 F N 0.710 120.650 119.950 -0.016 0.000 2.095 335 F HA -0.291 4.237 4.527 0.001 0.000 0.298 335 F C 2.328 178.072 175.800 -0.093 0.000 1.104 335 F CA 2.096 60.047 58.000 -0.081 0.000 1.232 335 F CB -0.390 38.459 39.000 -0.252 0.000 0.987 335 F HN 0.318 nan 8.300 nan 0.000 0.475 336 H N -0.940 118.290 119.070 0.268 0.000 2.465 336 H HA 0.116 4.673 4.556 0.001 0.000 0.289 336 H C 1.406 176.777 175.328 0.071 0.000 1.022 336 H CA 1.426 57.566 56.048 0.154 0.000 1.340 336 H CB -0.359 29.510 29.762 0.178 0.000 1.437 336 H HN 0.464 nan 8.280 nan 0.000 0.539 337 N N -0.148 118.654 118.700 0.169 0.000 2.356 337 N HA 0.082 4.823 4.740 0.001 0.000 0.178 337 N C 0.290 175.826 175.510 0.044 0.000 1.075 337 N CA -0.189 52.919 53.050 0.095 0.000 0.889 337 N CB 0.750 39.288 38.487 0.085 0.000 0.999 337 N HN 0.043 nan 8.380 nan 0.000 0.464 338 M N 1.292 120.904 119.600 0.020 0.000 2.243 338 M HA 0.128 4.609 4.480 0.001 0.000 0.341 338 M C 1.033 177.309 176.300 -0.040 0.000 1.130 338 M CA -0.203 55.087 55.300 -0.017 0.000 1.162 338 M CB 0.717 33.292 32.600 -0.041 0.000 1.497 338 M HN 0.082 nan 8.290 nan 0.000 0.456 339 G N 1.787 110.563 108.800 -0.041 0.000 2.621 339 G HA2 0.333 4.294 3.960 0.001 0.000 0.271 339 G HA3 0.333 4.294 3.960 0.001 0.000 0.271 339 G C -0.836 174.012 174.900 -0.086 0.000 1.236 339 G CA -0.570 44.501 45.100 -0.048 0.000 0.958 339 G HN 0.747 nan 8.290 nan 0.000 0.512 340 E N -0.580 119.570 120.200 -0.083 0.000 2.207 340 E HA 0.298 4.648 4.350 0.001 0.000 0.270 340 E C 1.065 177.619 176.600 -0.075 0.000 0.927 340 E CA -0.720 55.615 56.400 -0.109 0.000 0.799 340 E CB 2.529 32.159 29.700 -0.118 0.000 1.172 340 E HN 0.281 nan 8.360 nan 0.000 0.404 341 L N 1.399 122.576 121.223 -0.078 0.000 2.012 341 L HA -0.268 4.073 4.340 0.001 0.000 0.210 341 L C 2.372 179.216 176.870 -0.044 0.000 1.073 341 L CA 1.746 56.553 54.840 -0.055 0.000 0.748 341 L CB -0.509 41.517 42.059 -0.055 0.000 0.891 341 L HN 0.719 nan 8.230 nan 0.000 0.431 342 A N 0.009 122.801 122.820 -0.047 0.000 1.948 342 A HA -0.239 4.082 4.320 0.001 0.000 0.220 342 A C 2.499 180.066 177.584 -0.028 0.000 1.177 342 A CA 1.920 53.937 52.037 -0.035 0.000 0.636 342 A CB -0.754 18.225 19.000 -0.035 0.000 0.815 342 A HN 0.445 nan 8.150 nan 0.000 0.449 343 A N -1.079 121.722 122.820 -0.032 0.000 2.019 343 A HA 0.014 4.335 4.320 0.001 0.000 0.219 343 A C 2.090 179.662 177.584 -0.020 0.000 1.164 343 A CA 1.783 53.806 52.037 -0.024 0.000 0.644 343 A CB -0.429 18.556 19.000 -0.025 0.000 0.805 343 A HN 0.419 nan 8.150 nan 0.000 0.449 344 S N -0.504 115.182 115.700 -0.024 0.000 2.597 344 S HA 0.130 4.601 4.470 0.001 0.000 0.224 344 S C 0.356 174.946 174.600 -0.018 0.000 0.955 344 S CA 0.050 58.238 58.200 -0.020 0.000 0.933 344 S CB -0.515 62.672 63.200 -0.021 0.000 0.788 344 S HN 0.755 nan 8.310 nan 0.000 0.488 345 N N 0.717 119.406 118.700 -0.018 0.000 2.708 345 N HA -0.165 4.576 4.740 0.001 0.000 0.251 345 N C -0.694 174.806 175.510 -0.017 0.000 1.123 345 N CA 0.285 53.326 53.050 -0.016 0.000 0.739 345 N CB -1.159 37.320 38.487 -0.012 0.000 1.113 345 N HN 0.435 nan 8.380 nan 0.000 0.561 346 I N 1.471 122.029 120.570 -0.020 0.000 2.371 346 I HA 0.217 4.388 4.170 0.001 0.000 0.290 346 I C 0.347 176.451 176.117 -0.021 0.000 1.028 346 I CA -0.479 60.809 61.300 -0.020 0.000 1.345 346 I CB 1.081 39.068 38.000 -0.023 0.000 1.407 346 I HN -0.201 nan 8.210 nan 0.000 0.501 347 V N 7.813 127.717 119.914 -0.018 0.000 2.487 347 V HA 0.490 4.610 4.120 0.001 0.000 0.298 347 V C -0.051 176.034 176.094 -0.016 0.000 1.028 347 V CA -0.543 61.747 62.300 -0.017 0.000 0.860 347 V CB 1.727 33.542 31.823 -0.014 0.000 0.991 347 V HN 0.498 nan 8.190 nan 0.000 0.427 348 L N 5.480 126.693 121.223 -0.017 0.000 2.333 348 L HA 0.659 5.000 4.340 0.001 0.000 0.269 348 L C -1.403 175.459 176.870 -0.013 0.000 1.010 348 L CA -1.539 53.292 54.840 -0.015 0.000 0.818 348 L CB 1.812 43.861 42.059 -0.017 0.000 1.306 348 L HN 0.558 nan 8.230 nan 0.000 0.430 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.007 0.000 0.726