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 2hmg_1_E DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSDFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 0.811 121.211 120.400 0.000 0.000 2.478 2 D HA 0.386 5.026 4.640 0.001 0.000 0.269 2 D C -0.227 176.074 176.300 0.000 0.000 1.232 2 D CA -0.284 53.717 54.000 0.000 0.000 1.059 2 D CB 0.808 41.608 40.800 0.000 0.000 1.104 2 D HN 0.108 nan 8.370 nan 0.000 0.566 3 L N 1.000 122.223 121.223 0.000 0.000 2.431 3 L HA 0.346 4.686 4.340 0.001 0.000 0.260 3 L C -1.770 175.100 176.870 0.000 0.000 1.098 3 L CA -1.249 53.591 54.840 0.000 0.000 0.800 3 L CB 0.466 42.525 42.059 0.000 0.000 1.210 3 L HN 0.297 nan 8.230 nan 0.000 0.465 4 P HA 0.185 nan 4.420 nan 0.000 0.264 4 P C -0.456 176.844 177.300 0.000 0.000 1.193 4 P CA -0.205 62.895 63.100 0.000 0.000 0.763 4 P CB 0.236 31.936 31.700 0.000 0.000 0.810 5 G N 2.223 111.024 108.800 0.000 0.000 2.451 5 G HA2 0.187 4.148 3.960 0.001 0.000 0.303 5 G HA3 0.187 4.148 3.960 0.001 0.000 0.303 5 G C 0.914 175.814 174.900 0.000 0.000 1.166 5 G CA -0.675 44.426 45.100 0.000 0.000 0.884 5 G HN 0.603 nan 8.290 nan 0.000 0.514 6 N N -0.237 118.463 118.700 0.000 0.000 2.402 6 N HA -0.023 4.717 4.740 0.001 0.000 0.174 6 N C -0.127 175.383 175.510 0.000 0.000 1.027 6 N CA 0.139 53.189 53.050 0.000 0.000 0.891 6 N CB 0.243 38.730 38.487 0.000 0.000 1.016 6 N HN 0.455 nan 8.380 nan 0.000 0.439 7 D N 0.897 121.297 120.400 0.000 0.000 2.175 7 D HA 0.268 4.908 4.640 0.001 0.000 0.248 7 D C -1.094 175.206 176.300 0.000 0.000 1.047 7 D CA -0.571 53.429 54.000 0.000 0.000 0.883 7 D CB 0.875 41.675 40.800 0.000 0.000 1.180 7 D HN 0.442 nan 8.370 nan 0.000 0.438 8 N N 0.332 119.033 118.700 0.000 0.000 2.454 8 N HA 0.570 5.311 4.740 0.001 0.000 0.291 8 N C -1.704 173.806 175.510 0.000 0.000 1.079 8 N CA -0.745 52.305 53.050 0.000 0.000 0.893 8 N CB 1.830 40.317 38.487 0.000 0.000 1.512 8 N HN 0.283 nan 8.380 nan 0.000 0.497 9 S N 0.041 115.741 115.700 0.000 0.000 2.588 9 S HA 0.731 5.201 4.470 0.001 0.000 0.269 9 S C -0.649 173.952 174.600 0.000 0.000 1.157 9 S CA -0.812 57.389 58.200 0.000 0.000 0.824 9 S CB 1.110 64.310 63.200 0.000 0.000 1.126 9 S HN 0.797 nan 8.310 nan 0.000 0.464 10 T N -1.368 113.187 114.554 0.001 0.000 2.919 10 T HA 0.951 5.301 4.350 0.001 0.000 0.282 10 T C -0.014 174.686 174.700 0.001 0.000 1.020 10 T CA -0.539 61.562 62.100 0.001 0.000 0.994 10 T CB 1.249 70.118 68.868 0.001 0.000 1.180 10 T HN 1.684 nan 8.240 nan 0.000 0.566 11 A N 0.126 122.947 122.820 0.001 0.000 2.479 11 A HA 0.814 5.134 4.320 0.001 0.000 0.296 11 A C -0.471 177.114 177.584 0.001 0.000 1.121 11 A CA -0.928 51.109 52.037 0.001 0.000 0.743 11 A CB 1.503 20.503 19.000 0.001 0.000 1.323 11 A HN 0.883 nan 8.150 nan 0.000 0.415 12 T N 1.332 115.886 114.554 0.001 0.000 2.848 12 T HA 0.588 4.939 4.350 0.001 0.000 0.285 12 T C -1.029 173.672 174.700 0.001 0.000 0.995 12 T CA -0.237 61.864 62.100 0.001 0.000 0.970 12 T CB 0.963 69.832 68.868 0.000 0.000 0.976 12 T HN 0.496 nan 8.240 nan 0.000 0.441 13 L N 2.690 123.914 121.223 0.002 0.000 2.349 13 L HA 0.606 4.946 4.340 0.001 0.000 0.278 13 L C -1.054 175.817 176.870 0.003 0.000 0.996 13 L CA -0.634 54.207 54.840 0.002 0.000 0.825 13 L CB 1.020 43.080 42.059 0.002 0.000 1.243 13 L HN 0.768 nan 8.230 nan 0.000 0.412 14 C N 4.787 124.088 119.300 0.002 0.000 2.408 14 C HA 0.576 5.036 4.460 0.001 0.000 0.321 14 C C 0.099 175.092 174.990 0.005 0.000 1.245 14 C CA -0.852 58.168 59.018 0.003 0.000 1.523 14 C CB 1.447 29.187 27.740 -0.000 0.000 2.178 14 C HN 0.556 nan 8.230 nan 0.000 0.488 15 L N 2.640 123.870 121.223 0.012 0.000 2.399 15 L HA 0.877 5.218 4.340 0.001 0.000 0.265 15 L C 0.829 177.714 176.870 0.024 0.000 1.089 15 L CA 0.840 55.691 54.840 0.019 0.000 0.802 15 L CB 1.016 43.090 42.059 0.025 0.000 1.180 15 L HN 0.967 nan 8.230 nan 0.000 0.454 16 G N -0.871 107.948 108.800 0.031 0.000 2.554 16 G HA2 0.589 4.549 3.960 0.001 0.000 0.306 16 G HA3 0.589 4.549 3.960 0.001 0.000 0.306 16 G C -1.958 172.981 174.900 0.064 0.000 1.320 16 G CA -0.556 44.555 45.100 0.018 0.000 0.800 16 G HN 0.791 nan 8.290 nan 0.000 0.481 17 H N -1.785 117.307 119.070 0.037 0.000 2.928 17 H HA 0.761 5.318 4.556 0.001 0.000 0.371 17 H C 0.025 175.437 175.328 0.140 0.000 1.186 17 H CA -0.950 55.131 56.048 0.055 0.000 1.134 17 H CB 1.129 30.931 29.762 0.068 0.000 1.824 17 H HN 0.830 nan 8.280 nan 0.000 0.554 18 H N 1.197 120.311 119.070 0.073 0.000 2.654 18 H HA 0.724 5.280 4.556 0.001 0.000 0.376 18 H C -0.719 174.637 175.328 0.046 0.000 1.503 18 H CA -0.503 55.556 56.048 0.018 0.000 1.464 18 H CB 0.015 29.799 29.762 0.037 0.000 1.565 18 H HN 0.950 nan 8.280 nan 0.000 0.614 19 A N 0.026 122.798 122.820 -0.081 0.000 2.606 19 A HA 0.583 4.904 4.320 0.001 0.000 0.293 19 A C -0.722 176.740 177.584 -0.204 0.000 1.082 19 A CA -0.232 51.711 52.037 -0.156 0.000 0.685 19 A CB 1.285 20.252 19.000 -0.055 0.000 1.284 19 A HN 1.095 nan 8.150 nan 0.000 0.408 20 V N -1.069 118.737 119.914 -0.180 0.000 2.919 20 V HA 0.813 4.934 4.120 0.001 0.000 0.316 20 V C -2.082 173.971 176.094 -0.068 0.000 1.077 20 V CA -1.529 60.696 62.300 -0.125 0.000 0.977 20 V CB 1.691 33.437 31.823 -0.129 0.000 1.039 20 V HN 0.717 nan 8.190 nan 0.000 0.441 21 P HA 0.006 nan 4.420 nan 0.000 0.226 21 P C 0.550 177.835 177.300 -0.025 0.000 1.161 21 P CA 1.179 64.261 63.100 -0.030 0.000 0.804 21 P CB 0.253 31.940 31.700 -0.022 0.000 0.829 22 N N 0.754 119.438 118.700 -0.027 0.000 2.242 22 N HA 0.236 4.976 4.740 0.001 0.000 0.198 22 N C 0.711 176.208 175.510 -0.021 0.000 1.042 22 N CA 0.729 53.767 53.050 -0.020 0.000 0.964 22 N CB -1.339 37.139 38.487 -0.016 0.000 1.156 22 N HN 0.184 nan 8.380 nan 0.000 0.503 23 G N -1.879 106.906 108.800 -0.024 0.000 2.879 23 G HA2 0.041 4.001 3.960 0.001 0.000 0.686 23 G HA3 0.041 4.001 3.960 0.001 0.000 0.686 23 G C -0.961 173.932 174.900 -0.012 0.000 1.115 23 G CA -0.205 44.882 45.100 -0.022 0.000 0.770 23 G HN 0.619 nan 8.290 nan 0.000 0.601 24 T N 2.425 116.975 114.554 -0.007 0.000 2.887 24 T HA 0.638 4.988 4.350 0.001 0.000 0.288 24 T C 0.053 174.752 174.700 -0.002 0.000 1.021 24 T CA -0.684 61.414 62.100 -0.003 0.000 1.000 24 T CB 1.800 70.668 68.868 -0.000 0.000 1.034 24 T HN 0.589 nan 8.240 nan 0.000 0.467 25 L N 2.655 123.877 121.223 -0.002 0.000 2.350 25 L HA 0.669 5.009 4.340 0.001 0.000 0.275 25 L C -0.195 176.675 176.870 -0.001 0.000 1.099 25 L CA -0.049 54.790 54.840 -0.002 0.000 0.808 25 L CB 1.256 43.313 42.059 -0.003 0.000 1.149 25 L HN 0.435 nan 8.230 nan 0.000 0.442 26 V N 3.421 123.334 119.914 -0.001 0.000 3.007 26 V HA 0.511 4.631 4.120 0.001 0.000 0.311 26 V C -0.544 175.548 176.094 -0.004 0.000 1.120 26 V CA -1.059 61.241 62.300 -0.001 0.000 0.980 26 V CB 2.632 34.456 31.823 0.002 0.000 1.033 26 V HN 0.656 nan 8.190 nan 0.000 0.429 27 K N 1.704 122.101 120.400 -0.006 0.000 2.098 27 K HA 0.704 5.024 4.320 0.001 0.000 0.257 27 K C -0.424 176.172 176.600 -0.006 0.000 0.999 27 K CA -0.396 55.886 56.287 -0.009 0.000 0.924 27 K CB 1.658 34.150 32.500 -0.014 0.000 1.028 27 K HN 0.720 nan 8.250 nan 0.000 0.466 28 T N 0.293 114.843 114.554 -0.007 0.000 2.716 28 T HA 0.372 4.722 4.350 0.001 0.000 0.286 28 T C 1.514 176.210 174.700 -0.007 0.000 1.052 28 T CA -0.726 61.371 62.100 -0.005 0.000 1.024 28 T CB 1.112 69.977 68.868 -0.004 0.000 1.349 28 T HN 0.436 nan 8.240 nan 0.000 0.525 29 I N 1.028 121.595 120.570 -0.006 0.000 2.333 29 I HA -0.093 4.077 4.170 0.001 0.000 0.246 29 I C 2.488 178.602 176.117 -0.006 0.000 1.106 29 I CA 1.483 62.780 61.300 -0.006 0.000 1.411 29 I CB -0.039 37.958 38.000 -0.005 0.000 1.082 29 I HN 0.779 nan 8.210 nan 0.000 0.420 30 T N -3.214 111.337 114.554 -0.005 0.000 3.057 30 T HA 0.131 4.481 4.350 0.001 0.000 0.254 30 T C 0.066 174.763 174.700 -0.005 0.000 1.094 30 T CA -0.110 61.987 62.100 -0.005 0.000 1.088 30 T CB -0.218 68.647 68.868 -0.004 0.000 0.934 30 T HN 0.168 nan 8.240 nan 0.000 0.497 31 D N 1.359 121.756 120.400 -0.005 0.000 2.601 31 D HA 0.378 5.018 4.640 0.001 0.000 0.230 31 D C -0.120 176.176 176.300 -0.006 0.000 1.106 31 D CA -0.770 53.227 54.000 -0.005 0.000 0.873 31 D CB 1.605 42.403 40.800 -0.004 0.000 1.515 31 D HN 0.141 nan 8.370 nan 0.000 0.468 32 D N 0.008 120.404 120.400 -0.007 0.000 2.433 32 D HA -0.043 4.597 4.640 0.001 0.000 0.211 32 D C -0.316 175.980 176.300 -0.008 0.000 1.114 32 D CA 0.056 54.051 54.000 -0.009 0.000 0.837 32 D CB 0.539 41.332 40.800 -0.011 0.000 0.984 32 D HN 0.321 nan 8.370 nan 0.000 0.505 33 Q N 0.861 120.657 119.800 -0.006 0.000 2.414 33 Q HA 0.477 4.818 4.340 0.001 0.000 0.256 33 Q C -1.447 174.552 176.000 -0.003 0.000 0.974 33 Q CA -0.348 55.452 55.803 -0.005 0.000 0.723 33 Q CB 2.470 31.206 28.738 -0.004 0.000 1.281 33 Q HN 0.228 nan 8.270 nan 0.000 0.470 34 I N 0.633 121.202 120.570 -0.002 0.000 2.608 34 I HA 0.366 4.536 4.170 0.001 0.000 0.295 34 I C -0.847 175.270 176.117 -0.000 0.000 1.049 34 I CA -0.555 60.745 61.300 -0.001 0.000 1.063 34 I CB 1.826 39.825 38.000 -0.001 0.000 1.248 34 I HN 0.441 nan 8.210 nan 0.000 0.424 35 E N 6.441 126.641 120.200 0.001 0.000 2.200 35 E HA 0.477 4.827 4.350 0.001 0.000 0.283 35 E C -1.230 175.371 176.600 0.001 0.000 1.015 35 E CA -0.587 55.813 56.400 -0.000 0.000 0.819 35 E CB 1.410 31.110 29.700 -0.001 0.000 1.081 35 E HN 0.479 nan 8.360 nan 0.000 0.397 36 V N 1.135 121.049 119.914 0.000 0.000 3.019 36 V HA 0.329 4.449 4.120 0.001 0.000 0.317 36 V C 1.102 177.193 176.094 -0.005 0.000 1.094 36 V CA -0.705 61.596 62.300 0.003 0.000 1.000 36 V CB 1.330 33.158 31.823 0.008 0.000 1.060 36 V HN 0.676 nan 8.190 nan 0.000 0.443 37 T N 1.599 116.150 114.554 -0.005 0.000 2.759 37 T HA -0.055 4.295 4.350 0.001 0.000 0.269 37 T C 0.646 175.338 174.700 -0.014 0.000 1.042 37 T CA 2.593 64.673 62.100 -0.033 0.000 1.140 37 T CB -0.510 68.345 68.868 -0.022 0.000 0.864 37 T HN 0.940 nan 8.240 nan 0.000 0.455 38 N N -1.255 117.451 118.700 0.009 0.000 3.043 38 N HA 0.539 5.279 4.740 0.001 0.000 0.243 38 N C -1.954 173.565 175.510 0.016 0.000 1.347 38 N CA -0.049 53.009 53.050 0.013 0.000 0.896 38 N CB 1.209 39.712 38.487 0.025 0.000 1.501 38 N HN 0.164 nan 8.380 nan 0.000 0.504 39 A N 0.113 122.942 122.820 0.015 0.000 2.588 39 A HA 0.807 5.127 4.320 0.001 0.000 0.290 39 A C -1.343 176.251 177.584 0.017 0.000 1.136 39 A CA -0.449 51.597 52.037 0.016 0.000 0.681 39 A CB 1.384 20.391 19.000 0.013 0.000 1.282 39 A HN 0.612 nan 8.150 nan 0.000 0.421 40 T N -0.376 114.190 114.554 0.019 0.000 2.912 40 T HA 0.549 4.900 4.350 0.001 0.000 0.299 40 T C -1.139 173.576 174.700 0.026 0.000 1.052 40 T CA -0.252 61.860 62.100 0.020 0.000 0.996 40 T CB 1.446 70.325 68.868 0.018 0.000 1.070 40 T HN 0.840 nan 8.240 nan 0.000 0.465 41 E N 3.121 123.337 120.200 0.025 0.000 2.316 41 E HA 0.327 4.677 4.350 0.001 0.000 0.275 41 E C 0.218 176.846 176.600 0.048 0.000 1.029 41 E CA -0.046 56.374 56.400 0.033 0.000 0.871 41 E CB 0.508 30.224 29.700 0.026 0.000 1.022 41 E HN 0.630 nan 8.360 nan 0.000 0.418 42 L N 3.406 124.676 121.223 0.079 0.000 2.693 42 L HA 0.274 4.615 4.340 0.001 0.000 0.235 42 L C -0.392 176.580 176.870 0.169 0.000 1.127 42 L CA -0.218 54.698 54.840 0.126 0.000 0.914 42 L CB 0.641 42.832 42.059 0.219 0.000 1.193 42 L HN 0.282 nan 8.230 nan 0.000 0.502 43 V N 0.727 120.708 119.914 0.112 0.000 2.334 43 V HA 0.231 4.352 4.120 0.001 0.000 0.281 43 V C -0.061 176.066 176.094 0.056 0.000 1.016 43 V CA -0.586 61.773 62.300 0.097 0.000 0.832 43 V CB 1.523 33.370 31.823 0.041 0.000 0.999 43 V HN 0.133 nan 8.190 nan 0.000 0.439 44 Q N 3.677 123.512 119.800 0.057 0.000 2.296 44 Q HA 0.288 4.628 4.340 0.001 0.000 0.262 44 Q C 0.582 176.607 176.000 0.042 0.000 0.981 44 Q CA 0.400 56.229 55.803 0.043 0.000 0.905 44 Q CB 1.262 30.026 28.738 0.043 0.000 1.186 44 Q HN 0.855 nan 8.270 nan 0.000 0.399 45 S N 0.952 116.673 115.700 0.035 0.000 2.937 45 S HA 0.384 4.854 4.470 0.001 0.000 0.252 45 S C -0.644 173.979 174.600 0.038 0.000 1.022 45 S CA -0.090 58.131 58.200 0.035 0.000 1.079 45 S CB -0.071 63.143 63.200 0.022 0.000 1.035 45 S HN 0.513 nan 8.310 nan 0.000 0.594 46 S N 0.340 116.063 115.700 0.038 0.000 2.536 46 S HA 0.770 5.241 4.470 0.001 0.000 0.271 46 S C -0.758 173.865 174.600 0.038 0.000 1.134 46 S CA -0.606 57.615 58.200 0.035 0.000 0.897 46 S CB 1.746 64.963 63.200 0.028 0.000 1.094 46 S HN 0.172 nan 8.310 nan 0.000 0.473 47 S N 0.372 116.095 115.700 0.037 0.000 2.664 47 S HA 0.608 5.079 4.470 0.001 0.000 0.304 47 S C 1.342 175.961 174.600 0.031 0.000 1.099 47 S CA -0.002 58.221 58.200 0.038 0.000 1.003 47 S CB 1.118 64.343 63.200 0.041 0.000 1.092 47 S HN 1.004 nan 8.310 nan 0.000 0.525 48 T N 0.228 114.800 114.554 0.030 0.000 2.995 48 T HA 0.223 4.573 4.350 0.001 0.000 0.269 48 T C 1.479 176.193 174.700 0.023 0.000 1.091 48 T CA 0.976 63.090 62.100 0.024 0.000 1.128 48 T CB -0.665 68.218 68.868 0.024 0.000 0.891 48 T HN 1.704 nan 8.240 nan 0.000 0.492 49 G N 1.057 109.872 108.800 0.025 0.000 2.157 49 G HA2 -0.168 3.792 3.960 0.001 0.000 0.239 49 G HA3 -0.168 3.792 3.960 0.001 0.000 0.239 49 G C -0.138 174.774 174.900 0.020 0.000 0.982 49 G CA 0.013 45.126 45.100 0.022 0.000 0.650 49 G HN 0.627 nan 8.290 nan 0.000 0.527 50 K N -0.005 120.408 120.400 0.023 0.000 2.422 50 K HA 0.622 4.942 4.320 0.001 0.000 0.251 50 K C -0.182 176.434 176.600 0.027 0.000 0.933 50 K CA -0.961 55.338 56.287 0.021 0.000 0.798 50 K CB 2.162 34.673 32.500 0.019 0.000 1.238 50 K HN 0.180 nan 8.250 nan 0.000 0.428 51 I N 2.191 122.776 120.570 0.024 0.000 2.322 51 I HA 0.089 4.259 4.170 0.001 0.000 0.292 51 I C 0.086 176.225 176.117 0.036 0.000 1.060 51 I CA -0.578 60.742 61.300 0.033 0.000 1.309 51 I CB 0.566 38.578 38.000 0.020 0.000 1.415 51 I HN 0.347 nan 8.210 nan 0.000 0.492 52 c N 5.874 124.503 118.600 0.048 0.000 2.632 52 c HA 0.012 4.582 4.570 0.001 0.000 0.415 52 c C 1.631 175.751 174.090 0.051 0.000 1.332 52 c CA -0.693 55.662 56.329 0.043 0.000 1.874 52 c CB -0.534 42.003 42.510 0.044 0.000 2.596 52 c HN 0.794 nan 8.230 nan 0.000 0.590 53 N N 2.529 121.250 118.700 0.035 0.000 2.466 53 N HA -0.023 4.717 4.740 0.001 0.000 0.211 53 N C -0.379 175.151 175.510 0.034 0.000 1.256 53 N CA 0.421 53.492 53.050 0.036 0.000 0.840 53 N CB -0.459 38.041 38.487 0.022 0.000 1.079 53 N HN 0.647 nan 8.380 nan 0.000 0.466 54 N N -0.298 118.418 118.700 0.026 0.000 2.446 54 N HA 0.193 4.933 4.740 0.001 0.000 0.272 54 N C -2.691 172.784 175.510 -0.059 0.000 1.127 54 N CA -0.796 52.246 53.050 -0.013 0.000 0.896 54 N CB 3.096 41.573 38.487 -0.015 0.000 1.658 54 N HN -0.044 nan 8.380 nan 0.000 0.483 55 P HA 0.053 nan 4.420 nan 0.000 0.255 55 P C -0.365 176.821 177.300 -0.190 0.000 1.248 55 P CA 0.530 63.514 63.100 -0.193 0.000 0.807 55 P CB 0.380 31.947 31.700 -0.223 0.000 1.150 56 H N 0.621 119.748 119.070 0.095 0.000 2.505 56 H HA 0.259 4.815 4.556 0.001 0.000 0.355 56 H C 0.386 175.761 175.328 0.079 0.000 1.179 56 H CA -0.415 55.708 56.048 0.124 0.000 1.343 56 H CB 1.222 31.117 29.762 0.222 0.000 1.501 56 H HN -0.049 nan 8.280 nan 0.000 0.569 57 R N 2.272 122.892 120.500 0.199 0.000 2.272 57 R HA 0.153 4.494 4.340 0.001 0.000 0.334 57 R C -0.720 175.653 176.300 0.121 0.000 1.117 57 R CA -0.588 55.590 56.100 0.130 0.000 0.966 57 R CB -0.562 29.809 30.300 0.119 0.000 1.049 57 R HN 0.304 nan 8.270 nan 0.000 0.477 58 I N 4.860 125.476 120.570 0.077 0.000 2.395 58 I HA 0.114 4.284 4.170 0.001 0.000 0.289 58 I C -0.363 175.751 176.117 -0.005 0.000 1.023 58 I CA -0.312 60.999 61.300 0.019 0.000 1.350 58 I CB 1.415 39.414 38.000 -0.000 0.000 1.409 58 I HN 0.471 nan 8.210 nan 0.000 0.507 59 L N 7.216 128.392 121.223 -0.078 0.000 2.316 59 L HA 0.469 4.809 4.340 0.001 0.000 0.280 59 L C -0.585 176.045 176.870 -0.399 0.000 1.006 59 L CA -0.313 54.429 54.840 -0.163 0.000 0.836 59 L CB 0.953 42.935 42.059 -0.128 0.000 1.221 59 L HN 0.463 nan 8.230 nan 0.000 0.418 60 D N 3.080 123.334 120.400 -0.242 0.000 2.351 60 D HA 0.228 4.868 4.640 0.001 0.000 0.251 60 D C 1.026 177.138 176.300 -0.313 0.000 1.137 60 D CA 0.381 54.231 54.000 -0.249 0.000 0.879 60 D CB 2.050 42.791 40.800 -0.099 0.000 1.181 60 D HN 0.758 nan 8.370 nan 0.000 0.448 61 G N 4.185 112.689 108.800 -0.494 0.000 2.813 61 G HA2 -0.003 3.958 3.960 0.001 0.000 0.209 61 G HA3 -0.003 3.958 3.960 0.001 0.000 0.209 61 G C 1.441 176.307 174.900 -0.057 0.000 1.150 61 G CA 0.099 44.878 45.100 -0.535 0.000 0.785 61 G HN 0.629 nan 8.290 nan 0.000 0.535 62 I N 1.521 122.103 120.570 0.020 0.000 4.907 62 I HA -0.330 3.841 4.170 0.001 0.000 0.038 62 I C 0.976 177.149 176.117 0.094 0.000 0.635 62 I CA 2.232 63.584 61.300 0.086 0.000 0.208 62 I CB -1.693 36.399 38.000 0.153 0.000 0.321 62 I HN 0.478 nan 8.210 nan 0.000 0.150 63 D N 2.082 122.574 120.400 0.153 0.000 2.587 63 D HA 0.377 5.017 4.640 0.001 0.000 0.233 63 D C -0.254 176.076 176.300 0.049 0.000 1.213 63 D CA -0.227 53.870 54.000 0.162 0.000 0.827 63 D CB -0.232 40.777 40.800 0.349 0.000 1.006 63 D HN 0.395 nan 8.370 nan 0.000 0.490 64 c N 0.158 118.733 118.600 -0.041 0.000 2.408 64 c HA 0.584 5.155 4.570 0.001 0.000 0.321 64 c C 0.561 174.562 174.090 -0.148 0.000 1.245 64 c CA -0.624 55.593 56.329 -0.187 0.000 1.523 64 c CB 1.305 43.632 42.510 -0.306 0.000 2.178 64 c HN 0.281 nan 8.230 nan 0.000 0.488 65 T N 2.364 116.838 114.554 -0.133 0.000 2.898 65 T HA 0.094 4.444 4.350 0.001 0.000 0.301 65 T C 1.218 175.719 174.700 -0.332 0.000 1.049 65 T CA -0.069 61.947 62.100 -0.139 0.000 1.095 65 T CB 0.524 69.362 68.868 -0.049 0.000 0.976 65 T HN 0.614 nan 8.240 nan 0.000 0.539 66 L N 4.039 124.888 121.223 -0.624 0.000 2.046 66 L HA -0.059 4.281 4.340 0.001 0.000 0.208 66 L C 2.089 178.597 176.870 -0.603 0.000 1.077 66 L CA 1.705 55.929 54.840 -1.027 0.000 0.747 66 L CB -0.616 40.637 42.059 -1.343 0.000 0.896 66 L HN 0.625 nan 8.230 nan 0.000 0.432 67 I N -0.046 120.254 120.570 -0.449 0.000 2.208 67 I HA -0.270 3.900 4.170 0.001 0.000 0.245 67 I C 2.165 178.111 176.117 -0.286 0.000 1.097 67 I CA 1.346 62.418 61.300 -0.380 0.000 1.363 67 I CB -1.466 36.343 38.000 -0.318 0.000 1.051 67 I HN 0.347 nan 8.210 nan 0.000 0.413 68 D N 1.033 121.329 120.400 -0.173 0.000 2.144 68 D HA -0.096 4.545 4.640 0.001 0.000 0.200 68 D C 2.281 178.493 176.300 -0.147 0.000 0.978 68 D CA 1.464 55.392 54.000 -0.119 0.000 0.833 68 D CB 0.013 40.776 40.800 -0.061 0.000 0.961 68 D HN 0.293 nan 8.370 nan 0.000 0.470 69 A N 1.049 123.742 122.820 -0.212 0.000 1.908 69 A HA -0.169 4.152 4.320 0.001 0.000 0.218 69 A C 2.241 179.780 177.584 -0.076 0.000 1.181 69 A CA 1.220 53.177 52.037 -0.134 0.000 0.627 69 A CB -0.781 18.051 19.000 -0.280 0.000 0.818 69 A HN 0.269 nan 8.150 nan 0.000 0.445 70 L N -0.364 120.740 121.223 -0.199 0.000 1.994 70 L HA -0.106 4.234 4.340 0.001 0.000 0.208 70 L C 2.326 179.127 176.870 -0.115 0.000 1.071 70 L CA 1.822 56.526 54.840 -0.226 0.000 0.745 70 L CB -0.366 41.413 42.059 -0.467 0.000 0.892 70 L HN 0.389 nan 8.230 nan 0.000 0.431 71 L N -0.065 121.027 121.223 -0.218 0.000 2.083 71 L HA 0.026 4.366 4.340 0.001 0.000 0.209 71 L C 1.308 178.170 176.870 -0.013 0.000 1.083 71 L CA 0.837 55.530 54.840 -0.245 0.000 0.752 71 L CB -0.864 40.819 42.059 -0.626 0.000 0.899 71 L HN 0.652 nan 8.230 nan 0.000 0.433 72 G N 0.775 109.605 108.800 0.050 0.000 2.526 72 G HA2 -0.201 3.760 3.960 0.001 0.000 0.225 72 G HA3 -0.201 3.760 3.960 0.001 0.000 0.225 72 G C -0.213 174.762 174.900 0.125 0.000 1.120 72 G CA -0.129 45.021 45.100 0.084 0.000 0.904 72 G HN 0.296 nan 8.290 nan 0.000 0.498 73 D N 0.329 120.802 120.400 0.122 0.000 2.458 73 D HA 0.190 4.830 4.640 0.001 0.000 0.243 73 D C -0.071 176.231 176.300 0.003 0.000 1.146 73 D CA -1.322 52.697 54.000 0.032 0.000 0.877 73 D CB 1.103 41.939 40.800 0.061 0.000 1.176 73 D HN 0.147 nan 8.370 nan 0.000 0.461 74 P HA -0.226 nan 4.420 nan 0.000 0.217 74 P C 1.231 178.585 177.300 0.089 0.000 1.162 74 P CA 1.794 64.922 63.100 0.048 0.000 0.901 74 P CB -0.249 31.483 31.700 0.053 0.000 0.793 75 H N -1.664 117.422 119.070 0.027 0.000 2.561 75 H HA 0.025 4.582 4.556 0.001 0.000 0.278 75 H C 0.355 175.718 175.328 0.057 0.000 1.014 75 H CA 0.966 57.041 56.048 0.045 0.000 1.211 75 H CB -0.950 28.845 29.762 0.056 0.000 1.365 75 H HN 0.154 nan 8.280 nan 0.000 0.594 76 c N 1.503 119.978 118.600 -0.208 0.000 2.778 76 c HA 0.157 4.727 4.570 0.001 0.000 0.294 76 c C 1.461 175.606 174.090 0.092 0.000 1.331 76 c CA -0.608 55.693 56.329 -0.046 0.000 1.741 76 c CB -0.281 42.173 42.510 -0.094 0.000 2.106 76 c HN 0.424 nan 8.230 nan 0.000 0.603 77 D N 1.581 121.996 120.400 0.025 0.000 2.309 77 D HA -0.097 4.543 4.640 0.001 0.000 0.212 77 D C 2.049 178.337 176.300 -0.020 0.000 0.968 77 D CA 0.956 54.970 54.000 0.023 0.000 0.882 77 D CB 0.076 40.886 40.800 0.018 0.000 0.918 77 D HN 0.327 nan 8.370 nan 0.000 0.503 78 V N 0.440 120.278 119.914 -0.126 0.000 2.324 78 V HA -0.254 3.867 4.120 0.001 0.000 0.250 78 V C 1.862 177.746 176.094 -0.351 0.000 1.060 78 V CA 1.315 63.428 62.300 -0.313 0.000 1.042 78 V CB -0.723 30.741 31.823 -0.598 0.000 0.650 78 V HN 0.125 nan 8.190 nan 0.000 0.450 79 F N -0.269 119.687 119.950 0.010 0.000 2.802 79 F HA 0.136 4.663 4.527 0.001 0.000 0.300 79 F C 1.373 177.227 175.800 0.090 0.000 1.168 79 F CA -0.049 57.982 58.000 0.053 0.000 1.433 79 F CB -0.712 38.326 39.000 0.063 0.000 1.115 79 F HN 0.161 nan 8.300 nan 0.000 0.582 80 Q N 1.266 121.163 119.800 0.161 0.000 2.247 80 Q HA -0.073 4.267 4.340 0.001 0.000 0.288 80 Q C 0.498 176.587 176.000 0.148 0.000 1.079 80 Q CA 0.424 56.312 55.803 0.142 0.000 0.932 80 Q CB -0.015 28.768 28.738 0.075 0.000 1.133 80 Q HN 0.231 nan 8.270 nan 0.000 0.377 81 N N 1.201 120.013 118.700 0.187 0.000 2.753 81 N HA -0.204 4.537 4.740 0.001 0.000 0.251 81 N C -0.942 174.674 175.510 0.176 0.000 1.097 81 N CA 1.269 54.417 53.050 0.164 0.000 0.786 81 N CB -0.773 37.773 38.487 0.099 0.000 1.137 81 N HN 0.627 nan 8.380 nan 0.000 0.566 82 E N -0.288 120.068 120.200 0.259 0.000 2.376 82 E HA 0.601 4.952 4.350 0.001 0.000 0.254 82 E C -0.002 176.810 176.600 0.352 0.000 1.213 82 E CA 0.054 56.632 56.400 0.296 0.000 0.945 82 E CB 0.768 30.696 29.700 0.381 0.000 1.057 82 E HN 0.135 nan 8.360 nan 0.000 0.479 83 T N 1.166 115.925 114.554 0.343 0.000 2.900 83 T HA 0.704 5.055 4.350 0.001 0.000 0.303 83 T C -1.777 173.114 174.700 0.318 0.000 1.142 83 T CA -0.485 61.714 62.100 0.164 0.000 1.007 83 T CB 0.348 69.237 68.868 0.035 0.000 1.156 83 T HN 0.519 nan 8.240 nan 0.000 0.490 84 W N 1.409 122.749 121.300 0.067 0.000 3.153 84 W HA 0.622 5.282 4.660 0.001 0.000 0.316 84 W C -0.586 175.951 176.519 0.031 0.000 1.255 84 W CA -0.776 56.598 57.345 0.047 0.000 1.192 84 W CB 0.244 29.745 29.460 0.068 0.000 1.400 84 W HN 0.377 nan 8.180 nan 0.000 0.568 85 D N 0.681 121.193 120.400 0.188 0.000 2.262 85 D HA 0.094 4.734 4.640 0.001 0.000 0.212 85 D C -0.370 175.969 176.300 0.065 0.000 0.964 85 D CA 0.975 55.048 54.000 0.122 0.000 0.875 85 D CB 0.672 41.582 40.800 0.184 0.000 0.996 85 D HN 0.212 nan 8.370 nan 0.000 0.497 86 L N 0.487 121.761 121.223 0.084 0.000 2.441 86 L HA 0.358 4.698 4.340 0.001 0.000 0.270 86 L C -1.601 175.260 176.870 -0.014 0.000 0.973 86 L CA -0.795 53.967 54.840 -0.130 0.000 0.842 86 L CB 1.611 43.379 42.059 -0.485 0.000 1.239 86 L HN -0.229 nan 8.230 nan 0.000 0.406 87 F N 5.576 125.321 119.950 -0.342 0.000 2.424 87 F HA 0.570 5.097 4.527 0.001 0.000 0.356 87 F C -0.303 175.279 175.800 -0.363 0.000 1.110 87 F CA -0.356 57.278 58.000 -0.609 0.000 1.161 87 F CB 1.013 39.318 39.000 -1.157 0.000 1.115 87 F HN 0.243 nan 8.300 nan 0.000 0.507 88 V N 6.370 126.100 119.914 -0.307 0.000 2.383 88 V HA 0.200 4.320 4.120 0.001 0.000 0.275 88 V C -0.138 175.903 176.094 -0.088 0.000 1.036 88 V CA -0.639 61.575 62.300 -0.143 0.000 0.889 88 V CB 1.153 32.886 31.823 -0.150 0.000 0.985 88 V HN 0.689 nan 8.190 nan 0.000 0.459 89 E N 4.610 124.828 120.200 0.029 0.000 2.216 89 E HA 0.469 4.819 4.350 0.001 0.000 0.279 89 E C -0.582 176.019 176.600 0.002 0.000 0.997 89 E CA -0.865 55.561 56.400 0.044 0.000 0.817 89 E CB 1.343 31.064 29.700 0.035 0.000 1.096 89 E HN 0.430 nan 8.360 nan 0.000 0.393 90 R N 0.933 121.435 120.500 0.004 0.000 2.540 90 R HA 0.142 4.482 4.340 0.001 0.000 0.287 90 R C 1.030 177.345 176.300 0.024 0.000 0.980 90 R CA -0.307 55.799 56.100 0.010 0.000 0.966 90 R CB 1.297 31.608 30.300 0.019 0.000 1.106 90 R HN 0.657 nan 8.270 nan 0.000 0.480 91 S N 1.024 116.737 115.700 0.022 0.000 2.447 91 S HA -0.073 4.397 4.470 0.001 0.000 0.233 91 S C 0.879 175.506 174.600 0.044 0.000 1.006 91 S CA 0.782 58.996 58.200 0.024 0.000 0.957 91 S CB 0.091 63.300 63.200 0.015 0.000 0.773 91 S HN 0.340 nan 8.310 nan 0.000 0.507 92 K N 1.877 122.314 120.400 0.063 0.000 2.437 92 K HA 0.467 4.787 4.320 0.001 0.000 0.198 92 K C 0.599 177.303 176.600 0.172 0.000 1.024 92 K CA 0.216 56.563 56.287 0.099 0.000 1.148 92 K CB -0.396 32.157 32.500 0.089 0.000 0.860 92 K HN 0.513 nan 8.250 nan 0.000 0.515 93 A N 1.589 124.488 122.820 0.132 0.000 2.445 93 A HA 0.411 4.732 4.320 0.001 0.000 0.242 93 A C -0.031 177.664 177.584 0.184 0.000 1.075 93 A CA -0.072 52.043 52.037 0.130 0.000 0.777 93 A CB -0.294 18.732 19.000 0.042 0.000 1.013 93 A HN 0.293 nan 8.150 nan 0.000 0.493 94 F N -0.364 119.655 119.950 0.115 0.000 2.613 94 F HA 0.750 5.277 4.527 0.001 0.000 0.310 94 F C -0.156 175.737 175.800 0.155 0.000 1.085 94 F CA -0.838 57.202 58.000 0.067 0.000 0.945 94 F CB 1.121 40.110 39.000 -0.018 0.000 1.298 94 F HN 0.384 nan 8.300 nan 0.000 0.455 95 S N 0.978 116.751 115.700 0.122 0.000 2.654 95 S HA 0.477 4.948 4.470 0.001 0.000 0.283 95 S C -0.725 174.004 174.600 0.215 0.000 1.180 95 S CA -0.866 57.421 58.200 0.145 0.000 1.021 95 S CB 1.348 64.676 63.200 0.214 0.000 1.018 95 S HN 0.818 nan 8.310 nan 0.000 0.532 96 N N -0.390 118.424 118.700 0.190 0.000 2.635 96 N HA 0.362 5.102 4.740 0.001 0.000 0.252 96 N C -1.078 174.483 175.510 0.086 0.000 1.589 96 N CA -0.047 53.105 53.050 0.170 0.000 0.828 96 N CB 0.428 39.044 38.487 0.215 0.000 1.403 96 N HN 0.659 nan 8.380 nan 0.000 0.518 97 c N -0.197 118.425 118.600 0.037 0.000 3.175 97 c HA 0.447 5.018 4.570 0.001 0.000 0.375 97 c C -0.954 173.102 174.090 -0.057 0.000 2.777 97 c CA -0.589 55.661 56.329 -0.132 0.000 1.221 97 c CB -0.082 42.154 42.510 -0.456 0.000 3.182 97 c HN 0.421 nan 8.230 nan 0.000 0.440 98 Y N 3.402 123.539 120.300 -0.273 0.000 2.712 98 Y HA 0.251 4.801 4.550 0.001 0.000 0.333 98 Y C -1.611 174.408 175.900 0.198 0.000 1.225 98 Y CA -0.200 57.894 58.100 -0.011 0.000 1.499 98 Y CB 0.640 39.093 38.460 -0.011 0.000 1.288 98 Y HN 0.413 nan 8.280 nan 0.000 0.575 99 P HA 0.004 nan 4.420 nan 0.000 0.271 99 P C -1.593 175.917 177.300 0.350 0.000 1.233 99 P CA 0.571 63.771 63.100 0.166 0.000 0.764 99 P CB -0.017 31.667 31.700 -0.026 0.000 0.825 100 Y N 1.222 121.622 120.300 0.166 0.000 2.633 100 Y HA 0.783 5.334 4.550 0.001 0.000 0.339 100 Y C -0.721 175.204 175.900 0.042 0.000 1.045 100 Y CA -1.392 56.773 58.100 0.109 0.000 1.098 100 Y CB 1.565 40.038 38.460 0.021 0.000 1.296 100 Y HN 0.307 nan 8.280 nan 0.000 0.494 101 D N -0.022 120.421 120.400 0.072 0.000 2.661 101 D HA 0.471 5.112 4.640 0.001 0.000 0.228 101 D C -1.789 174.553 176.300 0.070 0.000 1.183 101 D CA -0.638 53.326 54.000 -0.061 0.000 0.844 101 D CB 2.417 43.180 40.800 -0.062 0.000 1.555 101 D HN 0.535 nan 8.370 nan 0.000 0.453 102 V N 1.791 121.750 119.914 0.075 0.000 2.376 102 V HA 0.343 4.463 4.120 0.001 0.000 0.287 102 V C -2.354 173.725 176.094 -0.025 0.000 1.015 102 V CA -1.483 60.838 62.300 0.034 0.000 0.834 102 V CB 1.316 33.243 31.823 0.174 0.000 1.001 102 V HN 0.465 nan 8.190 nan 0.000 0.428 103 P HA 0.161 nan 4.420 nan 0.000 0.267 103 P C 0.144 177.423 177.300 -0.035 0.000 1.205 103 P CA 0.321 63.361 63.100 -0.101 0.000 0.765 103 P CB 0.245 31.846 31.700 -0.166 0.000 0.828 104 D N 1.994 122.414 120.400 0.033 0.000 2.697 104 D HA -0.272 4.368 4.640 0.001 0.000 0.238 104 D C 0.396 176.753 176.300 0.095 0.000 1.152 104 D CA 0.496 54.545 54.000 0.082 0.000 0.666 104 D CB -1.389 39.481 40.800 0.116 0.000 1.037 104 D HN 0.444 nan 8.370 nan 0.000 0.423 105 Y N 0.260 120.530 120.300 -0.049 0.000 2.151 105 Y HA -0.243 4.307 4.550 0.001 0.000 0.284 105 Y C 2.227 178.072 175.900 -0.092 0.000 1.166 105 Y CA 2.907 60.961 58.100 -0.077 0.000 1.163 105 Y CB -0.542 37.870 38.460 -0.080 0.000 0.974 105 Y HN 0.268 nan 8.280 nan 0.000 0.511 106 A N -1.162 121.751 122.820 0.155 0.000 1.972 106 A HA -0.159 4.162 4.320 0.001 0.000 0.219 106 A C 2.381 179.928 177.584 -0.062 0.000 1.169 106 A CA 1.956 54.029 52.037 0.059 0.000 0.635 106 A CB -0.941 18.105 19.000 0.076 0.000 0.810 106 A HN 0.495 nan 8.150 nan 0.000 0.446 107 S N -0.648 115.023 115.700 -0.049 0.000 2.395 107 S HA 0.062 4.532 4.470 0.001 0.000 0.225 107 S C 1.808 176.234 174.600 -0.290 0.000 1.027 107 S CA 0.648 58.793 58.200 -0.093 0.000 0.965 107 S CB -0.286 62.940 63.200 0.044 0.000 0.812 107 S HN 0.523 nan 8.310 nan 0.000 0.482 108 L N 1.525 122.517 121.223 -0.386 0.000 2.017 108 L HA -0.105 4.235 4.340 0.001 0.000 0.208 108 L C 2.727 179.265 176.870 -0.553 0.000 1.073 108 L CA 1.442 55.894 54.840 -0.647 0.000 0.745 108 L CB -0.341 41.368 42.059 -0.583 0.000 0.894 108 L HN 0.278 nan 8.230 nan 0.000 0.432 109 R N -0.815 119.361 120.500 -0.540 0.000 2.117 109 R HA -0.223 4.118 4.340 0.001 0.000 0.243 109 R C 2.507 178.614 176.300 -0.322 0.000 1.143 109 R CA 1.924 57.737 56.100 -0.478 0.000 0.968 109 R CB -0.214 29.818 30.300 -0.447 0.000 0.863 109 R HN 0.323 nan 8.270 nan 0.000 0.444 110 S N 0.463 116.011 115.700 -0.254 0.000 2.345 110 S HA -0.125 4.346 4.470 0.001 0.000 0.220 110 S C 1.964 176.455 174.600 -0.182 0.000 1.031 110 S CA 1.442 59.539 58.200 -0.171 0.000 0.996 110 S CB -0.219 62.909 63.200 -0.121 0.000 0.882 110 S HN 0.420 nan 8.310 nan 0.000 0.445 111 L N 0.417 121.478 121.223 -0.271 0.000 2.240 111 L HA 0.252 4.592 4.340 0.001 0.000 0.211 111 L C 2.142 178.874 176.870 -0.230 0.000 1.106 111 L CA 1.024 55.711 54.840 -0.254 0.000 0.793 111 L CB -0.879 40.958 42.059 -0.369 0.000 0.927 111 L HN 0.143 nan 8.230 nan 0.000 0.446 112 V N 1.021 120.769 119.914 -0.277 0.000 2.270 112 V HA -0.188 3.932 4.120 0.001 0.000 0.245 112 V C 3.077 179.184 176.094 0.022 0.000 1.043 112 V CA 1.740 63.929 62.300 -0.184 0.000 1.014 112 V CB -1.157 30.489 31.823 -0.296 0.000 0.645 112 V HN 0.590 nan 8.190 nan 0.000 0.447 113 A N -0.856 121.963 122.820 -0.002 0.000 1.948 113 A HA -0.274 4.047 4.320 0.001 0.000 0.220 113 A C 2.511 180.236 177.584 0.235 0.000 1.177 113 A CA 2.458 54.606 52.037 0.186 0.000 0.636 113 A CB -0.706 18.290 19.000 -0.007 0.000 0.815 113 A HN 0.471 nan 8.150 nan 0.000 0.449 114 S N -0.602 115.128 115.700 0.051 0.000 2.436 114 S HA -0.074 4.397 4.470 0.001 0.000 0.228 114 S C 2.178 176.749 174.600 -0.050 0.000 1.014 114 S CA 1.488 59.696 58.200 0.014 0.000 0.950 114 S CB -0.351 62.837 63.200 -0.021 0.000 0.784 114 S HN 0.868 nan 8.310 nan 0.000 0.504 115 S N -0.025 115.619 115.700 -0.094 0.000 2.501 115 S HA 0.286 4.756 4.470 0.001 0.000 0.220 115 S C 1.490 175.900 174.600 -0.317 0.000 0.997 115 S CA 0.902 59.011 58.200 -0.151 0.000 0.919 115 S CB -0.375 62.755 63.200 -0.118 0.000 0.778 115 S HN 1.032 nan 8.310 nan 0.000 0.523 116 G N 0.417 108.902 108.800 -0.525 0.000 2.198 116 G HA2 -0.176 3.785 3.960 0.001 0.000 0.257 116 G HA3 -0.176 3.785 3.960 0.001 0.000 0.257 116 G C 0.034 174.111 174.900 -1.372 0.000 1.042 116 G CA 0.442 44.708 45.100 -1.390 0.000 0.791 116 G HN 1.123 nan 8.290 nan 0.000 0.502 117 T N -1.516 112.529 114.554 -0.848 0.000 2.982 117 T HA 0.531 4.881 4.350 0.001 0.000 0.321 117 T C -0.257 174.438 174.700 -0.008 0.000 1.229 117 T CA -0.478 61.405 62.100 -0.361 0.000 1.044 117 T CB 1.252 70.002 68.868 -0.197 0.000 1.184 117 T HN 0.541 nan 8.240 nan 0.000 0.477 118 L N 3.238 124.592 121.223 0.218 0.000 3.014 118 L HA 0.482 4.822 4.340 0.001 0.000 0.263 118 L C 0.582 177.700 176.870 0.415 0.000 1.207 118 L CA 0.166 55.250 54.840 0.407 0.000 1.017 118 L CB -0.023 42.307 42.059 0.450 0.000 1.360 118 L HN 0.723 nan 8.230 nan 0.000 0.560 119 E N 0.201 120.539 120.200 0.231 0.000 2.493 119 E HA 0.002 4.352 4.350 0.001 0.000 0.255 119 E C -0.850 175.795 176.600 0.074 0.000 0.999 119 E CA 0.459 56.928 56.400 0.116 0.000 0.934 119 E CB 0.396 30.103 29.700 0.011 0.000 0.940 119 E HN 0.062 nan 8.360 nan 0.000 0.473 120 F N 4.331 124.156 119.950 -0.210 0.000 2.508 120 F HA 0.421 4.948 4.527 0.001 0.000 0.325 120 F C -1.018 174.532 175.800 -0.417 0.000 1.090 120 F CA -1.192 56.523 58.000 -0.476 0.000 0.945 120 F CB 0.947 39.624 39.000 -0.538 0.000 1.156 120 F HN 0.217 nan 8.300 nan 0.000 0.463 121 I N 4.209 124.005 120.570 -1.290 0.000 2.410 121 I HA 0.206 4.376 4.170 0.001 0.000 0.286 121 I C -0.136 175.376 176.117 -1.008 0.000 1.009 121 I CA -0.563 60.159 61.300 -0.964 0.000 1.111 121 I CB 1.220 38.528 38.000 -1.153 0.000 1.262 121 I HN 0.496 nan 8.210 nan 0.000 0.443 122 T N 6.511 120.800 114.554 -0.441 0.000 2.851 122 T HA 0.263 4.614 4.350 0.001 0.000 0.298 122 T C 0.279 174.930 174.700 -0.082 0.000 0.977 122 T CA -0.203 61.801 62.100 -0.160 0.000 1.126 122 T CB 0.819 69.731 68.868 0.073 0.000 0.916 122 T HN 0.432 nan 8.240 nan 0.000 0.529 123 E N 0.934 121.166 120.200 0.053 0.000 2.221 123 E HA 0.470 4.821 4.350 0.001 0.000 0.268 123 E C 0.347 176.954 176.600 0.012 0.000 0.933 123 E CA -1.002 55.405 56.400 0.012 0.000 0.809 123 E CB 1.496 31.187 29.700 -0.015 0.000 1.190 123 E HN 0.687 nan 8.360 nan 0.000 0.406 124 G N 2.302 111.032 108.800 -0.117 0.000 3.101 124 G HA2 0.169 4.130 3.960 0.001 0.000 0.272 124 G HA3 0.169 4.130 3.960 0.001 0.000 0.272 124 G C -0.540 174.236 174.900 -0.206 0.000 0.801 124 G CA -0.195 44.851 45.100 -0.090 0.000 1.978 124 G HN 0.235 nan 8.290 nan 0.000 0.591 125 F N 0.855 120.767 119.950 -0.064 0.000 2.471 125 F HA 0.290 4.817 4.527 0.001 0.000 0.353 125 F C 1.121 176.620 175.800 -0.500 0.000 1.113 125 F CA 0.345 58.155 58.000 -0.316 0.000 1.262 125 F CB 1.568 40.443 39.000 -0.208 0.000 1.146 125 F HN 0.023 nan 8.300 nan 0.000 0.578 126 T N 3.206 117.455 114.554 -0.508 0.000 2.842 126 T HA 0.202 4.553 4.350 0.001 0.000 0.308 126 T C -1.128 173.260 174.700 -0.520 0.000 1.041 126 T CA -0.464 61.407 62.100 -0.381 0.000 0.964 126 T CB 0.031 68.775 68.868 -0.207 0.000 0.972 126 T HN 0.371 nan 8.240 nan 0.000 0.460 127 W N 3.514 124.848 121.300 0.056 0.000 2.317 127 W HA 0.385 5.045 4.660 0.001 0.000 0.327 127 W C 0.828 177.333 176.519 -0.023 0.000 1.036 127 W CA -0.959 56.392 57.345 0.010 0.000 1.419 127 W CB 0.342 29.799 29.460 -0.006 0.000 1.253 127 W HN 0.516 nan 8.180 nan 0.000 0.392 128 T N -0.002 114.605 114.554 0.089 0.000 2.767 128 T HA 0.582 4.933 4.350 0.001 0.000 0.288 128 T C 0.904 175.618 174.700 0.023 0.000 0.963 128 T CA 0.113 62.238 62.100 0.041 0.000 1.019 128 T CB 1.495 70.365 68.868 0.004 0.000 0.923 128 T HN 1.084 nan 8.240 nan 0.000 0.468 129 G N 1.714 110.514 108.800 0.000 0.000 2.144 129 G HA2 -0.064 3.897 3.960 0.001 0.000 0.218 129 G HA3 -0.064 3.897 3.960 0.001 0.000 0.218 129 G C -0.042 174.801 174.900 -0.095 0.000 0.988 129 G CA 0.003 45.084 45.100 -0.032 0.000 0.659 129 G HN 1.861 nan 8.290 nan 0.000 0.522 130 V N -3.481 116.371 119.914 -0.103 0.000 3.160 130 V HA 0.942 5.062 4.120 0.001 0.000 0.310 130 V C 0.070 176.104 176.094 -0.100 0.000 1.181 130 V CA -0.507 61.680 62.300 -0.189 0.000 1.047 130 V CB 1.703 33.316 31.823 -0.349 0.000 1.068 130 V HN 0.399 nan 8.190 nan 0.000 0.441 131 T N 2.196 116.677 114.554 -0.121 0.000 2.744 131 T HA 0.453 4.803 4.350 0.001 0.000 0.291 131 T C -0.156 174.477 174.700 -0.111 0.000 0.957 131 T CA -0.114 61.926 62.100 -0.101 0.000 1.002 131 T CB 0.954 69.746 68.868 -0.128 0.000 0.919 131 T HN 0.785 nan 8.240 nan 0.000 0.468 132 Q N 1.788 121.555 119.800 -0.056 0.000 2.316 132 Q HA 0.248 4.589 4.340 0.001 0.000 0.215 132 Q C 0.218 176.173 176.000 -0.074 0.000 1.020 132 Q CA -0.732 55.043 55.803 -0.047 0.000 0.970 132 Q CB 0.355 29.125 28.738 0.052 0.000 1.187 132 Q HN 0.600 nan 8.270 nan 0.000 0.546 133 N N -1.097 117.574 118.700 -0.049 0.000 2.725 133 N HA -0.149 4.591 4.740 0.001 0.000 0.249 133 N C -0.452 174.993 175.510 -0.109 0.000 1.103 133 N CA 0.927 53.957 53.050 -0.032 0.000 0.707 133 N CB -1.810 36.681 38.487 0.007 0.000 1.043 133 N HN 0.712 nan 8.380 nan 0.000 0.553 134 G N -1.190 107.464 108.800 -0.242 0.000 2.554 134 G HA2 0.501 4.462 3.960 0.001 0.000 0.238 134 G HA3 0.501 4.462 3.960 0.001 0.000 0.238 134 G C 0.696 175.429 174.900 -0.278 0.000 1.259 134 G CA 0.361 45.186 45.100 -0.458 0.000 0.843 134 G HN 0.506 nan 8.290 nan 0.000 0.582 135 G N -1.383 107.296 108.800 -0.202 0.000 2.721 135 G HA2 0.677 4.638 3.960 0.001 0.000 0.296 135 G HA3 0.677 4.638 3.960 0.001 0.000 0.296 135 G C -1.131 173.911 174.900 0.236 0.000 1.383 135 G CA 0.340 45.528 45.100 0.147 0.000 0.788 135 G HN 1.273 nan 8.290 nan 0.000 0.500 136 S N -1.712 114.217 115.700 0.382 0.000 2.607 136 S HA 0.395 4.865 4.470 0.001 0.000 0.273 136 S C 0.349 175.080 174.600 0.217 0.000 1.148 136 S CA -0.509 57.916 58.200 0.376 0.000 0.833 136 S CB 1.852 65.476 63.200 0.707 0.000 1.130 136 S HN 0.519 nan 8.310 nan 0.000 0.470 137 N N 1.170 119.960 118.700 0.149 0.000 2.459 137 N HA 0.180 4.921 4.740 0.001 0.000 0.181 137 N C 1.226 176.765 175.510 0.048 0.000 1.046 137 N CA 1.092 54.189 53.050 0.078 0.000 0.904 137 N CB -0.008 38.508 38.487 0.050 0.000 0.964 137 N HN 0.631 nan 8.380 nan 0.000 0.444 138 A N -1.387 121.457 122.820 0.041 0.000 2.275 138 A HA 0.187 4.508 4.320 0.001 0.000 0.212 138 A C 0.613 178.198 177.584 0.002 0.000 1.201 138 A CA -0.043 51.981 52.037 -0.021 0.000 0.843 138 A CB -0.191 18.730 19.000 -0.130 0.000 0.873 138 A HN 0.375 nan 8.150 nan 0.000 0.492 139 c N 0.866 119.492 118.600 0.044 0.000 3.414 139 c HA 0.521 5.091 4.570 0.001 0.000 0.208 139 c C -0.232 173.878 174.090 0.034 0.000 1.422 139 c CA -0.955 55.370 56.329 -0.008 0.000 1.437 139 c CB -1.559 40.901 42.510 -0.084 0.000 1.850 139 c HN 0.311 nan 8.230 nan 0.000 0.481 140 K N 2.441 122.864 120.400 0.039 0.000 2.378 140 K HA 0.211 4.531 4.320 0.001 0.000 0.288 140 K C 0.285 176.913 176.600 0.047 0.000 1.057 140 K CA 0.435 56.750 56.287 0.047 0.000 0.971 140 K CB 0.081 32.606 32.500 0.042 0.000 0.975 140 K HN 0.667 nan 8.250 nan 0.000 0.475 141 R N 3.340 123.870 120.500 0.050 0.000 2.204 141 R HA 0.349 4.689 4.340 0.001 0.000 0.341 141 R C 0.396 176.723 176.300 0.046 0.000 1.035 141 R CA 0.590 56.720 56.100 0.049 0.000 0.887 141 R CB 0.240 30.571 30.300 0.050 0.000 1.114 141 R HN 0.854 nan 8.270 nan 0.000 0.473 142 G N 5.209 114.037 108.800 0.046 0.000 2.556 142 G HA2 -0.299 3.661 3.960 0.001 0.000 0.283 142 G HA3 -0.299 3.661 3.960 0.001 0.000 0.283 142 G C -2.005 172.916 174.900 0.035 0.000 1.177 142 G CA -0.101 45.023 45.100 0.039 0.000 0.978 142 G HN 0.619 nan 8.290 nan 0.000 0.554 143 P HA 0.534 nan 4.420 nan 0.000 0.205 143 P C -0.037 177.280 177.300 0.028 0.000 1.858 143 P CA 0.967 64.083 63.100 0.027 0.000 0.998 143 P CB 0.442 32.155 31.700 0.022 0.000 1.875 144 G N -0.508 108.312 108.800 0.034 0.000 2.702 144 G HA2 0.347 4.307 3.960 0.001 0.000 0.296 144 G HA3 0.347 4.307 3.960 0.001 0.000 0.296 144 G C -1.257 173.671 174.900 0.046 0.000 1.463 144 G CA -0.415 44.706 45.100 0.036 0.000 0.890 144 G HN 0.004 nan 8.290 nan 0.000 0.534 145 S N 1.079 116.808 115.700 0.048 0.000 2.481 145 S HA 0.555 5.025 4.470 0.001 0.000 0.276 145 S C -0.195 174.459 174.600 0.090 0.000 1.247 145 S CA -0.191 58.050 58.200 0.070 0.000 1.053 145 S CB 1.604 64.841 63.200 0.061 0.000 0.925 145 S HN 0.726 nan 8.310 nan 0.000 0.491 146 D N 0.063 120.538 120.400 0.124 0.000 3.076 146 D HA 0.703 5.344 4.640 0.001 0.000 0.301 146 D C -1.175 175.289 176.300 0.274 0.000 1.260 146 D CA -0.417 53.678 54.000 0.158 0.000 1.027 146 D CB 0.861 41.724 40.800 0.105 0.000 1.370 146 D HN 0.334 nan 8.370 nan 0.000 0.602 147 F N -0.655 119.305 119.950 0.018 0.000 2.950 147 F HA 0.527 5.054 4.527 0.001 0.000 0.327 147 F C -0.906 174.820 175.800 -0.123 0.000 1.197 147 F CA -1.124 56.850 58.000 -0.045 0.000 0.954 147 F CB 0.731 39.807 39.000 0.127 0.000 1.442 147 F HN 0.197 nan 8.300 nan 0.000 0.509 148 F N 2.023 121.802 119.950 -0.285 0.000 2.578 148 F HA 0.110 4.637 4.527 0.001 0.000 0.381 148 F C 1.707 177.513 175.800 0.009 0.000 1.069 148 F CA 0.749 58.631 58.000 -0.196 0.000 1.231 148 F CB 0.460 39.239 39.000 -0.368 0.000 1.086 148 F HN 0.445 nan 8.300 nan 0.000 0.564 149 S N 1.765 117.545 115.700 0.132 0.000 2.419 149 S HA -0.220 4.251 4.470 0.001 0.000 0.235 149 S C 1.702 176.316 174.600 0.023 0.000 1.019 149 S CA 0.943 59.192 58.200 0.080 0.000 0.982 149 S CB -0.222 62.994 63.200 0.027 0.000 0.789 149 S HN 0.628 nan 8.310 nan 0.000 0.490 150 R N 0.285 120.769 120.500 -0.028 0.000 2.334 150 R HA 0.522 4.863 4.340 0.001 0.000 0.216 150 R C -0.222 176.103 176.300 0.042 0.000 0.905 150 R CA 0.052 56.029 56.100 -0.205 0.000 1.064 150 R CB -0.009 30.049 30.300 -0.403 0.000 1.046 150 R HN 0.426 nan 8.270 nan 0.000 0.508 151 L N -0.931 120.406 121.223 0.189 0.000 2.323 151 L HA 0.444 4.785 4.340 0.001 0.000 0.265 151 L C -0.581 176.481 176.870 0.319 0.000 1.012 151 L CA -0.918 54.082 54.840 0.266 0.000 0.820 151 L CB 2.302 44.543 42.059 0.303 0.000 1.334 151 L HN 0.018 nan 8.230 nan 0.000 0.427 152 N N 0.623 119.444 118.700 0.202 0.000 2.531 152 N HA 0.179 4.920 4.740 0.001 0.000 0.268 152 N C -1.309 174.200 175.510 -0.002 0.000 1.023 152 N CA -0.647 52.461 53.050 0.097 0.000 0.896 152 N CB 1.099 39.612 38.487 0.044 0.000 1.233 152 N HN 0.440 nan 8.380 nan 0.000 0.512 153 W N 5.624 126.710 121.300 -0.357 0.000 2.216 153 W HA 0.357 5.018 4.660 0.001 0.000 0.326 153 W C -1.536 174.791 176.519 -0.321 0.000 1.319 153 W CA -0.439 56.615 57.345 -0.485 0.000 1.213 153 W CB 0.428 29.305 29.460 -0.971 0.000 1.171 153 W HN 0.316 nan 8.180 nan 0.000 0.557 154 L N 5.693 127.030 121.223 0.189 0.000 2.365 154 L HA 0.510 4.850 4.340 0.001 0.000 0.273 154 L C 0.467 177.437 176.870 0.166 0.000 1.000 154 L CA -0.516 54.318 54.840 -0.009 0.000 0.819 154 L CB 1.921 43.893 42.059 -0.146 0.000 1.284 154 L HN 0.487 nan 8.230 nan 0.000 0.418 155 T N -0.794 113.742 114.554 -0.031 0.000 2.888 155 T HA 0.612 4.963 4.350 0.001 0.000 0.288 155 T C -0.286 174.416 174.700 0.003 0.000 1.063 155 T CA -1.130 60.985 62.100 0.025 0.000 1.010 155 T CB 1.691 70.391 68.868 -0.280 0.000 1.214 155 T HN 0.535 nan 8.240 nan 0.000 0.533 156 K N 0.250 120.706 120.400 0.093 0.000 2.187 156 K HA 0.489 4.809 4.320 0.001 0.000 0.247 156 K C -0.333 176.240 176.600 -0.047 0.000 1.019 156 K CA -0.623 55.695 56.287 0.050 0.000 0.893 156 K CB 0.267 32.850 32.500 0.138 0.000 1.025 156 K HN 0.726 nan 8.250 nan 0.000 0.500 157 S N -0.326 115.349 115.700 -0.042 0.000 2.502 157 S HA 0.611 5.081 4.470 0.001 0.000 0.304 157 S C 0.590 175.181 174.600 -0.015 0.000 1.097 157 S CA -0.352 57.825 58.200 -0.039 0.000 1.045 157 S CB 1.239 64.412 63.200 -0.044 0.000 1.019 157 S HN 1.213 nan 8.310 nan 0.000 0.481 158 G N 2.305 111.096 108.800 -0.016 0.000 2.596 158 G HA2 -0.280 3.681 3.960 0.001 0.000 0.304 158 G HA3 -0.280 3.681 3.960 0.001 0.000 0.304 158 G C 0.409 175.313 174.900 0.007 0.000 1.189 158 G CA 0.298 45.395 45.100 -0.005 0.000 0.986 158 G HN 1.799 nan 8.290 nan 0.000 0.548 159 S N 0.930 116.641 115.700 0.019 0.000 2.422 159 S HA 0.613 5.083 4.470 0.001 0.000 0.226 159 S C -0.342 174.291 174.600 0.054 0.000 1.242 159 S CA 0.857 59.078 58.200 0.033 0.000 1.231 159 S CB -0.170 63.046 63.200 0.026 0.000 1.067 159 S HN 1.068 nan 8.310 nan 0.000 0.462 160 T N 2.007 116.600 114.554 0.066 0.000 2.991 160 T HA 0.348 4.699 4.350 0.001 0.000 0.303 160 T C -1.861 172.926 174.700 0.146 0.000 1.015 160 T CA -0.362 61.792 62.100 0.090 0.000 1.007 160 T CB 1.215 70.114 68.868 0.051 0.000 1.034 160 T HN 0.279 nan 8.240 nan 0.000 0.446 161 Y N 5.947 126.278 120.300 0.052 0.000 2.338 161 Y HA 0.480 5.030 4.550 0.001 0.000 0.328 161 Y C -2.522 173.414 175.900 0.060 0.000 0.965 161 Y CA -2.364 55.778 58.100 0.070 0.000 1.208 161 Y CB 1.426 39.952 38.460 0.109 0.000 1.132 161 Y HN 0.382 nan 8.280 nan 0.000 0.469 162 P HA 0.103 nan 4.420 nan 0.000 0.277 162 P C -0.835 176.598 177.300 0.223 0.000 1.276 162 P CA -0.269 62.920 63.100 0.149 0.000 0.788 162 P CB 1.452 33.187 31.700 0.059 0.000 1.114 163 V N 1.617 121.617 119.914 0.144 0.000 2.356 163 V HA 0.026 4.146 4.120 0.001 0.000 0.258 163 V C 0.605 176.774 176.094 0.125 0.000 1.065 163 V CA -0.392 61.991 62.300 0.138 0.000 0.935 163 V CB -0.243 31.628 31.823 0.080 0.000 1.061 163 V HN 0.315 nan 8.190 nan 0.000 0.484 164 L N 5.292 126.621 121.223 0.176 0.000 2.513 164 L HA 0.196 4.537 4.340 0.001 0.000 0.272 164 L C 0.387 177.335 176.870 0.129 0.000 1.187 164 L CA 0.681 55.633 54.840 0.186 0.000 0.895 164 L CB -0.045 42.188 42.059 0.289 0.000 1.147 164 L HN 0.730 nan 8.230 nan 0.000 0.483 165 N N 2.982 121.733 118.700 0.085 0.000 2.607 165 N HA 0.524 5.265 4.740 0.001 0.000 0.271 165 N C -1.268 174.245 175.510 0.004 0.000 1.142 165 N CA -0.506 52.567 53.050 0.038 0.000 0.810 165 N CB 1.096 39.593 38.487 0.016 0.000 1.306 165 N HN 0.275 nan 8.380 nan 0.000 0.536 166 V N -0.273 119.641 119.914 -0.001 0.000 2.960 166 V HA 0.861 4.982 4.120 0.001 0.000 0.315 166 V C -0.116 175.957 176.094 -0.035 0.000 1.087 166 V CA -0.569 61.691 62.300 -0.065 0.000 0.982 166 V CB 1.530 33.239 31.823 -0.190 0.000 1.039 166 V HN 0.445 nan 8.190 nan 0.000 0.437 167 T N 2.723 117.239 114.554 -0.064 0.000 2.903 167 T HA 0.777 5.127 4.350 0.001 0.000 0.299 167 T C -1.190 173.447 174.700 -0.105 0.000 1.093 167 T CA -0.462 61.601 62.100 -0.062 0.000 1.002 167 T CB 1.573 70.400 68.868 -0.069 0.000 1.127 167 T HN 1.170 nan 8.240 nan 0.000 0.488 168 M N 5.761 125.303 119.600 -0.097 0.000 2.284 168 M HA 0.429 4.909 4.480 0.001 0.000 0.229 168 M C -2.760 173.495 176.300 -0.075 0.000 0.984 168 M CA -1.604 53.609 55.300 -0.146 0.000 1.016 168 M CB 1.912 34.388 32.600 -0.208 0.000 2.379 168 M HN 0.282 nan 8.290 nan 0.000 0.459 169 P HA 0.159 nan 4.420 nan 0.000 0.272 169 P C -0.985 176.278 177.300 -0.062 0.000 1.223 169 P CA -0.101 62.963 63.100 -0.061 0.000 0.784 169 P CB 0.641 32.299 31.700 -0.071 0.000 0.923 170 N N 2.258 120.916 118.700 -0.070 0.000 2.527 170 N HA 0.101 4.841 4.740 0.001 0.000 0.236 170 N C -0.046 175.369 175.510 -0.159 0.000 0.999 170 N CA -0.103 52.867 53.050 -0.134 0.000 0.935 170 N CB -0.701 37.711 38.487 -0.125 0.000 1.132 170 N HN 0.303 nan 8.380 nan 0.000 0.511 171 N N 1.691 120.282 118.700 -0.181 0.000 2.205 171 N HA 0.075 4.815 4.740 0.001 0.000 0.201 171 N C -0.732 174.655 175.510 -0.206 0.000 1.128 171 N CA -0.319 52.638 53.050 -0.156 0.000 0.867 171 N CB 0.652 39.073 38.487 -0.111 0.000 0.996 171 N HN 0.566 nan 8.380 nan 0.000 0.503 172 D N -0.436 119.751 120.400 -0.354 0.000 2.453 172 D HA 0.099 4.739 4.640 0.001 0.000 0.282 172 D C 0.447 176.496 176.300 -0.419 0.000 1.222 172 D CA -0.196 53.511 54.000 -0.488 0.000 1.079 172 D CB 0.419 40.573 40.800 -1.077 0.000 1.128 172 D HN 0.253 nan 8.370 nan 0.000 0.568 173 N N -0.970 117.479 118.700 -0.419 0.000 2.433 173 N HA 0.225 4.966 4.740 0.001 0.000 0.270 173 N C -1.267 174.213 175.510 -0.050 0.000 1.354 173 N CA -0.560 52.392 53.050 -0.164 0.000 0.889 173 N CB 0.111 38.574 38.487 -0.040 0.000 1.285 173 N HN 0.244 nan 8.380 nan 0.000 0.503 174 F N -2.049 117.879 119.950 -0.037 0.000 2.626 174 F HA 0.633 5.160 4.527 0.001 0.000 0.311 174 F C -0.868 174.900 175.800 -0.055 0.000 1.088 174 F CA -1.639 56.342 58.000 -0.031 0.000 0.949 174 F CB 0.684 39.674 39.000 -0.018 0.000 1.322 174 F HN -0.281 nan 8.300 nan 0.000 0.461 175 D N 1.248 121.794 120.400 0.243 0.000 2.362 175 D HA 0.290 4.930 4.640 0.001 0.000 0.242 175 D C -0.749 175.675 176.300 0.207 0.000 1.132 175 D CA -0.050 54.041 54.000 0.151 0.000 0.907 175 D CB 1.020 41.901 40.800 0.134 0.000 1.195 175 D HN 0.502 nan 8.370 nan 0.000 0.429 176 K N 1.012 121.449 120.400 0.062 0.000 2.323 176 K HA 0.372 4.692 4.320 0.001 0.000 0.259 176 K C -0.832 175.797 176.600 0.048 0.000 0.947 176 K CA -1.024 55.223 56.287 -0.066 0.000 0.819 176 K CB 2.013 34.236 32.500 -0.461 0.000 1.109 176 K HN 0.169 nan 8.250 nan 0.000 0.429 177 L N 4.114 125.426 121.223 0.147 0.000 2.265 177 L HA 0.326 4.666 4.340 0.001 0.000 0.288 177 L C -1.515 175.522 176.870 0.279 0.000 1.058 177 L CA -0.007 54.989 54.840 0.260 0.000 0.809 177 L CB 0.022 42.232 42.059 0.252 0.000 1.179 177 L HN 0.426 nan 8.230 nan 0.000 0.429 178 Y N 5.489 126.085 120.300 0.494 0.000 2.352 178 Y HA 0.560 5.110 4.550 0.001 0.000 0.339 178 Y C 0.004 176.236 175.900 0.553 0.000 0.992 178 Y CA -0.475 57.954 58.100 0.548 0.000 1.100 178 Y CB 1.601 40.364 38.460 0.506 0.000 1.192 178 Y HN 0.429 nan 8.280 nan 0.000 0.458 179 I N 4.882 125.846 120.570 0.657 0.000 2.378 179 I HA 0.313 4.483 4.170 0.001 0.000 0.291 179 I C -0.829 175.536 176.117 0.413 0.000 0.992 179 I CA -0.571 60.964 61.300 0.392 0.000 1.154 179 I CB 0.850 38.998 38.000 0.246 0.000 1.315 179 I HN 0.691 nan 8.210 nan 0.000 0.448 180 W N 4.762 126.183 121.300 0.202 0.000 3.274 180 W HA 0.887 5.547 4.660 0.001 0.000 0.353 180 W C -0.661 175.928 176.519 0.117 0.000 1.147 180 W CA -1.096 56.323 57.345 0.123 0.000 1.054 180 W CB 0.981 30.498 29.460 0.095 0.000 1.510 180 W HN 0.584 nan 8.180 nan 0.000 0.602 181 G N -0.019 109.065 108.800 0.473 0.000 2.554 181 G HA2 0.603 4.564 3.960 0.001 0.000 0.306 181 G HA3 0.603 4.564 3.960 0.001 0.000 0.306 181 G C -2.443 172.633 174.900 0.293 0.000 1.320 181 G CA -0.953 44.318 45.100 0.286 0.000 0.800 181 G HN 0.725 nan 8.290 nan 0.000 0.481 182 I N -0.464 120.186 120.570 0.132 0.000 2.802 182 I HA 0.478 4.649 4.170 0.001 0.000 0.298 182 I C -1.117 174.908 176.117 -0.154 0.000 1.176 182 I CA -0.997 60.284 61.300 -0.032 0.000 1.025 182 I CB 2.469 40.433 38.000 -0.059 0.000 1.243 182 I HN 0.693 nan 8.210 nan 0.000 0.424 183 H N 6.350 125.241 119.070 -0.297 0.000 2.519 183 H HA 0.356 4.913 4.556 0.001 0.000 0.316 183 H C -1.214 173.997 175.328 -0.195 0.000 1.065 183 H CA -0.602 55.309 56.048 -0.229 0.000 1.264 183 H CB 0.756 30.436 29.762 -0.137 0.000 1.413 183 H HN 0.546 nan 8.280 nan 0.000 0.465 184 H N 6.682 125.617 119.070 -0.225 0.000 2.690 184 H HA 0.209 4.766 4.556 0.001 0.000 0.289 184 H C -2.339 172.779 175.328 -0.349 0.000 1.089 184 H CA -1.907 54.031 56.048 -0.183 0.000 1.299 184 H CB 1.191 30.916 29.762 -0.062 0.000 1.405 184 H HN 0.531 nan 8.280 nan 0.000 0.463 185 P HA 0.096 nan 4.420 nan 0.000 0.274 185 P C 0.678 178.008 177.300 0.050 0.000 1.237 185 P CA -0.251 62.822 63.100 -0.045 0.000 0.793 185 P CB 1.144 32.935 31.700 0.151 0.000 0.977 186 S N -0.838 114.916 115.700 0.089 0.000 2.377 186 S HA 0.004 4.475 4.470 0.001 0.000 0.223 186 S C 0.900 175.553 174.600 0.088 0.000 1.030 186 S CA 1.276 59.529 58.200 0.089 0.000 0.970 186 S CB -0.480 62.784 63.200 0.108 0.000 0.830 186 S HN 0.744 nan 8.310 nan 0.000 0.473 187 T N -0.606 114.007 114.554 0.098 0.000 2.916 187 T HA 0.406 4.756 4.350 0.001 0.000 0.292 187 T C 0.390 175.142 174.700 0.087 0.000 1.055 187 T CA -0.932 61.219 62.100 0.085 0.000 1.009 187 T CB 1.192 70.110 68.868 0.083 0.000 1.118 187 T HN -0.050 nan 8.240 nan 0.000 0.497 188 N N 0.586 119.329 118.700 0.072 0.000 2.223 188 N HA -0.185 4.555 4.740 0.001 0.000 0.185 188 N C 1.930 177.481 175.510 0.069 0.000 1.016 188 N CA 1.258 54.351 53.050 0.071 0.000 0.863 188 N CB -0.136 38.384 38.487 0.055 0.000 0.983 188 N HN 0.824 nan 8.380 nan 0.000 0.429 189 Q N 1.701 121.539 119.800 0.063 0.000 2.096 189 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 189 Q C 1.770 177.806 176.000 0.060 0.000 0.982 189 Q CA 1.483 57.319 55.803 0.055 0.000 0.850 189 Q CB -0.190 28.579 28.738 0.052 0.000 0.901 189 Q HN 0.416 nan 8.270 nan 0.000 0.422 190 E N -0.306 119.944 120.200 0.084 0.000 2.110 190 E HA -0.218 4.132 4.350 0.001 0.000 0.193 190 E C 2.262 178.921 176.600 0.099 0.000 0.988 190 E CA 0.852 57.314 56.400 0.103 0.000 0.804 190 E CB 0.090 29.884 29.700 0.158 0.000 0.745 190 E HN 0.364 nan 8.360 nan 0.000 0.458 191 Q N 0.056 119.937 119.800 0.135 0.000 2.002 191 Q HA -0.158 4.182 4.340 0.001 0.000 0.204 191 Q C 2.425 178.492 176.000 0.112 0.000 0.988 191 Q CA 2.486 58.404 55.803 0.191 0.000 0.843 191 Q CB -0.540 28.298 28.738 0.167 0.000 0.908 191 Q HN 0.504 nan 8.270 nan 0.000 0.420 192 T N -1.879 112.717 114.554 0.071 0.000 2.821 192 T HA -0.036 4.314 4.350 0.001 0.000 0.267 192 T C 2.172 176.872 174.700 -0.000 0.000 1.046 192 T CA 1.429 63.555 62.100 0.044 0.000 1.139 192 T CB -0.306 68.587 68.868 0.042 0.000 0.871 192 T HN 0.072 nan 8.240 nan 0.000 0.454 193 S N 1.913 117.601 115.700 -0.020 0.000 2.365 193 S HA 0.010 4.481 4.470 0.001 0.000 0.225 193 S C 1.968 176.486 174.600 -0.137 0.000 1.039 193 S CA 1.462 59.629 58.200 -0.055 0.000 1.033 193 S CB -0.526 62.648 63.200 -0.045 0.000 0.887 193 S HN 0.451 nan 8.310 nan 0.000 0.447 194 L N -1.281 119.775 121.223 -0.278 0.000 2.127 194 L HA 0.059 4.400 4.340 0.001 0.000 0.203 194 L C 1.405 177.960 176.870 -0.525 0.000 1.080 194 L CA 1.066 55.554 54.840 -0.585 0.000 0.768 194 L CB -0.245 41.156 42.059 -1.097 0.000 0.924 194 L HN 0.339 nan 8.230 nan 0.000 0.444 195 Y N -2.470 117.879 120.300 0.082 0.000 2.500 195 Y HA 0.317 4.867 4.550 0.001 0.000 0.246 195 Y C 1.459 177.356 175.900 -0.004 0.000 1.146 195 Y CA -0.554 57.552 58.100 0.009 0.000 1.230 195 Y CB 0.132 38.477 38.460 -0.191 0.000 1.214 195 Y HN -0.220 nan 8.280 nan 0.000 0.526 196 V N -1.650 118.329 119.914 0.109 0.000 0.595 196 V HA -0.486 3.635 4.120 0.001 0.000 0.092 196 V C 0.755 176.891 176.094 0.070 0.000 1.786 196 V CA 1.979 64.331 62.300 0.087 0.000 3.384 196 V CB -1.248 30.643 31.823 0.113 0.000 0.670 196 V HN 0.355 nan 8.190 nan 0.000 0.691 197 Q N -0.050 119.783 119.800 0.056 0.000 2.304 197 Q HA 0.475 4.815 4.340 0.001 0.000 0.301 197 Q C 0.991 177.014 176.000 0.038 0.000 1.063 197 Q CA 0.981 56.800 55.803 0.028 0.000 0.947 197 Q CB 0.496 29.224 28.738 -0.016 0.000 1.201 197 Q HN 0.751 nan 8.270 nan 0.000 0.389 198 A N 1.985 124.825 122.820 0.034 0.000 2.168 198 A HA 0.043 4.363 4.320 0.001 0.000 0.215 198 A C 0.681 178.286 177.584 0.035 0.000 1.152 198 A CA 0.811 52.873 52.037 0.042 0.000 0.716 198 A CB 0.414 19.435 19.000 0.035 0.000 0.794 198 A HN 0.413 nan 8.150 nan 0.000 0.465 199 S N -0.954 114.754 115.700 0.013 0.000 2.776 199 S HA 0.545 5.015 4.470 0.001 0.000 0.284 199 S C 0.224 174.798 174.600 -0.043 0.000 1.160 199 S CA -0.135 58.063 58.200 -0.002 0.000 1.051 199 S CB 0.529 63.730 63.200 0.002 0.000 1.037 199 S HN 0.638 nan 8.310 nan 0.000 0.485 200 G N 2.371 111.123 108.800 -0.080 0.000 2.563 200 G HA2 0.682 4.643 3.960 0.001 0.000 0.283 200 G HA3 0.682 4.643 3.960 0.001 0.000 0.283 200 G C -0.577 174.247 174.900 -0.128 0.000 1.309 200 G CA -0.558 44.442 45.100 -0.168 0.000 1.022 200 G HN 0.769 nan 8.290 nan 0.000 0.501 201 R N -1.633 118.777 120.500 -0.150 0.000 2.633 201 R HA 0.426 4.766 4.340 0.001 0.000 0.255 201 R C -2.291 173.932 176.300 -0.127 0.000 1.106 201 R CA -0.494 55.540 56.100 -0.110 0.000 0.959 201 R CB 1.798 32.051 30.300 -0.079 0.000 1.259 201 R HN 0.433 nan 8.270 nan 0.000 0.453 202 V N 3.019 122.856 119.914 -0.128 0.000 2.483 202 V HA 0.494 4.614 4.120 0.001 0.000 0.297 202 V C -0.596 175.379 176.094 -0.198 0.000 1.027 202 V CA -0.535 61.663 62.300 -0.170 0.000 0.855 202 V CB 2.118 33.845 31.823 -0.161 0.000 0.995 202 V HN 0.815 nan 8.190 nan 0.000 0.424 203 T N 4.436 118.860 114.554 -0.218 0.000 2.809 203 T HA 0.624 4.975 4.350 0.001 0.000 0.284 203 T C -0.575 173.941 174.700 -0.307 0.000 0.992 203 T CA -0.410 61.564 62.100 -0.209 0.000 0.957 203 T CB 1.612 70.404 68.868 -0.127 0.000 0.942 203 T HN 0.324 nan 8.240 nan 0.000 0.439 204 V N 3.849 123.537 119.914 -0.376 0.000 2.487 204 V HA 0.759 4.879 4.120 0.001 0.000 0.298 204 V C -0.248 175.728 176.094 -0.197 0.000 1.028 204 V CA -0.661 61.378 62.300 -0.435 0.000 0.860 204 V CB 1.720 32.994 31.823 -0.916 0.000 0.991 204 V HN 1.087 nan 8.190 nan 0.000 0.427 205 S N 2.521 118.136 115.700 -0.141 0.000 2.618 205 S HA 0.928 5.399 4.470 0.001 0.000 0.277 205 S C -0.372 174.200 174.600 -0.047 0.000 1.138 205 S CA -0.508 57.651 58.200 -0.070 0.000 0.844 205 S CB 2.403 65.564 63.200 -0.065 0.000 1.127 205 S HN 0.866 nan 8.310 nan 0.000 0.474 206 T N -1.550 112.993 114.554 -0.018 0.000 2.645 206 T HA 0.551 4.902 4.350 0.001 0.000 0.273 206 T C 0.665 175.361 174.700 -0.008 0.000 0.960 206 T CA -1.040 61.057 62.100 -0.005 0.000 1.051 206 T CB 1.054 69.937 68.868 0.025 0.000 1.366 206 T HN 0.488 nan 8.240 nan 0.000 0.536 207 R N 0.339 120.837 120.500 -0.003 0.000 2.115 207 R HA 0.061 4.401 4.340 0.001 0.000 0.226 207 R C 2.296 178.595 176.300 -0.001 0.000 1.100 207 R CA 1.021 57.118 56.100 -0.005 0.000 0.980 207 R CB -0.060 30.237 30.300 -0.005 0.000 0.875 207 R HN 0.555 nan 8.270 nan 0.000 0.445 208 R N 0.054 120.559 120.500 0.008 0.000 2.393 208 R HA 0.139 4.480 4.340 0.001 0.000 0.244 208 R C -0.275 176.030 176.300 0.008 0.000 0.920 208 R CA 0.180 56.285 56.100 0.009 0.000 1.076 208 R CB 0.599 30.909 30.300 0.016 0.000 1.119 208 R HN 0.032 nan 8.270 nan 0.000 0.524 209 S N 0.015 115.719 115.700 0.005 0.000 2.643 209 S HA 0.465 4.936 4.470 0.001 0.000 0.270 209 S C -1.385 173.210 174.600 -0.007 0.000 1.166 209 S CA -0.990 57.210 58.200 0.000 0.000 0.815 209 S CB 1.851 65.054 63.200 0.004 0.000 1.139 209 S HN 0.344 nan 8.310 nan 0.000 0.472 210 Q N -0.329 119.464 119.800 -0.012 0.000 2.522 210 Q HA 0.724 5.065 4.340 0.001 0.000 0.285 210 Q C -2.000 173.991 176.000 -0.014 0.000 0.982 210 Q CA -0.936 54.853 55.803 -0.023 0.000 0.805 210 Q CB 1.736 30.455 28.738 -0.031 0.000 1.457 210 Q HN 0.686 nan 8.270 nan 0.000 0.394 211 Q N 0.548 120.337 119.800 -0.018 0.000 2.271 211 Q HA 0.534 4.874 4.340 0.001 0.000 0.268 211 Q C -1.564 174.409 176.000 -0.045 0.000 1.021 211 Q CA -0.452 55.353 55.803 0.004 0.000 0.802 211 Q CB 2.973 31.784 28.738 0.121 0.000 1.282 211 Q HN 0.682 nan 8.270 nan 0.000 0.431 212 T N 2.935 117.458 114.554 -0.051 0.000 2.809 212 T HA 0.598 4.948 4.350 0.001 0.000 0.284 212 T C -0.787 173.870 174.700 -0.072 0.000 0.992 212 T CA -0.400 61.657 62.100 -0.073 0.000 0.957 212 T CB 0.503 69.336 68.868 -0.058 0.000 0.942 212 T HN 0.284 nan 8.240 nan 0.000 0.439 213 I N 4.249 124.761 120.570 -0.097 0.000 2.441 213 I HA 0.529 4.700 4.170 0.001 0.000 0.295 213 I C -0.300 175.788 176.117 -0.049 0.000 0.994 213 I CA -0.988 60.258 61.300 -0.090 0.000 1.144 213 I CB 1.551 39.415 38.000 -0.226 0.000 1.314 213 I HN 0.558 nan 8.210 nan 0.000 0.445 214 I N 5.635 126.203 120.570 -0.003 0.000 2.412 214 I HA 0.715 4.885 4.170 0.001 0.000 0.296 214 I C -2.488 173.663 176.117 0.056 0.000 0.987 214 I CA -2.148 59.153 61.300 0.001 0.000 1.180 214 I CB 0.738 38.742 38.000 0.007 0.000 1.340 214 I HN 0.309 nan 8.210 nan 0.000 0.455 215 P HA 0.177 nan 4.420 nan 0.000 0.273 215 P C -1.274 176.180 177.300 0.258 0.000 1.250 215 P CA -0.363 62.810 63.100 0.123 0.000 0.793 215 P CB 0.454 32.136 31.700 -0.031 0.000 1.011 216 N N 0.164 119.149 118.700 0.476 0.000 2.540 216 N HA 0.386 5.126 4.740 0.001 0.000 0.275 216 N C -0.625 174.941 175.510 0.094 0.000 1.053 216 N CA -0.547 52.586 53.050 0.139 0.000 0.876 216 N CB 1.082 39.520 38.487 -0.082 0.000 1.284 216 N HN 0.301 nan 8.380 nan 0.000 0.518 217 I N 1.965 122.579 120.570 0.072 0.000 2.395 217 I HA 0.596 4.766 4.170 0.001 0.000 0.289 217 I C 0.927 177.069 176.117 0.040 0.000 1.023 217 I CA 0.033 61.372 61.300 0.064 0.000 1.350 217 I CB 0.989 39.030 38.000 0.068 0.000 1.409 217 I HN 0.614 nan 8.210 nan 0.000 0.507 218 G N 3.124 111.949 108.800 0.041 0.000 2.361 218 G HA2 0.200 4.160 3.960 0.001 0.000 0.299 218 G HA3 0.200 4.160 3.960 0.001 0.000 0.299 218 G C -1.421 173.504 174.900 0.042 0.000 1.544 218 G CA -0.816 44.304 45.100 0.034 0.000 0.860 218 G HN 0.438 nan 8.290 nan 0.000 0.610 219 S N 0.282 116.012 115.700 0.050 0.000 2.523 219 S HA 0.645 5.115 4.470 0.001 0.000 0.275 219 S C 0.551 175.185 174.600 0.055 0.000 1.281 219 S CA -0.303 57.938 58.200 0.069 0.000 1.050 219 S CB 1.293 64.542 63.200 0.082 0.000 0.937 219 S HN 0.634 nan 8.310 nan 0.000 0.492 220 R N 1.545 122.085 120.500 0.065 0.000 2.943 220 R HA 0.561 4.901 4.340 0.001 0.000 0.246 220 R C -2.801 173.552 176.300 0.089 0.000 1.201 220 R CA -2.122 54.009 56.100 0.051 0.000 1.056 220 R CB 0.067 30.384 30.300 0.027 0.000 1.243 220 R HN 0.332 nan 8.270 nan 0.000 0.498 221 P HA -0.082 nan 4.420 nan 0.000 0.268 221 P C -0.906 176.502 177.300 0.180 0.000 1.205 221 P CA -0.088 63.083 63.100 0.118 0.000 0.771 221 P CB 0.427 32.169 31.700 0.069 0.000 0.858 222 W N 5.394 126.687 121.300 -0.013 0.000 2.505 222 W HA 0.233 4.893 4.660 0.001 0.000 0.332 222 W C -0.886 175.619 176.519 -0.023 0.000 1.434 222 W CA 0.538 57.875 57.345 -0.015 0.000 1.320 222 W CB 0.323 29.777 29.460 -0.010 0.000 1.363 222 W HN 0.094 nan 8.180 nan 0.000 0.565 223 V N 7.782 127.666 119.914 -0.050 0.000 2.623 223 V HA 0.455 4.576 4.120 0.001 0.000 0.304 223 V C 0.344 176.317 176.094 -0.202 0.000 1.054 223 V CA -0.970 61.295 62.300 -0.058 0.000 0.882 223 V CB 1.549 33.351 31.823 -0.036 0.000 1.002 223 V HN 0.742 nan 8.190 nan 0.000 0.424 224 R N 4.630 125.044 120.500 -0.143 0.000 3.416 224 R HA -0.187 4.153 4.340 0.001 0.000 0.263 224 R C 1.224 177.322 176.300 -0.337 0.000 1.053 224 R CA 0.991 56.990 56.100 -0.168 0.000 0.705 224 R CB -1.599 28.622 30.300 -0.131 0.000 1.124 224 R HN 2.232 nan 8.270 nan 0.000 0.444 225 G N -1.060 107.379 108.800 -0.602 0.000 2.179 225 G HA2 -0.328 3.632 3.960 0.001 0.000 0.260 225 G HA3 -0.328 3.632 3.960 0.001 0.000 0.260 225 G C 0.119 174.099 174.900 -1.533 0.000 0.977 225 G CA 0.483 44.967 45.100 -1.027 0.000 0.641 225 G HN 0.291 nan 8.290 nan 0.000 0.533 226 L N 0.194 120.786 121.223 -1.052 0.000 2.342 226 L HA 0.693 5.033 4.340 0.001 0.000 0.271 226 L C 0.882 177.486 176.870 -0.444 0.000 1.008 226 L CA -0.605 53.822 54.840 -0.688 0.000 0.818 226 L CB 2.279 44.025 42.059 -0.522 0.000 1.296 226 L HN -0.004 nan 8.230 nan 0.000 0.427 227 S N -0.605 114.974 115.700 -0.202 0.000 2.629 227 S HA 0.194 4.664 4.470 0.001 0.000 0.236 227 S C 0.252 174.870 174.600 0.030 0.000 1.010 227 S CA -0.399 57.800 58.200 -0.001 0.000 0.981 227 S CB 0.455 63.737 63.200 0.137 0.000 0.919 227 S HN 0.618 nan 8.310 nan 0.000 0.514 228 S N 2.110 117.831 115.700 0.035 0.000 2.707 228 S HA 0.667 5.137 4.470 0.001 0.000 0.276 228 S C 0.020 174.721 174.600 0.168 0.000 1.179 228 S CA -0.852 57.416 58.200 0.113 0.000 0.992 228 S CB 0.802 64.148 63.200 0.242 0.000 1.030 228 S HN 0.176 nan 8.310 nan 0.000 0.554 229 R N 0.383 121.022 120.500 0.231 0.000 2.739 229 R HA 0.541 4.881 4.340 0.001 0.000 0.271 229 R C -1.108 175.401 176.300 0.348 0.000 1.010 229 R CA -0.661 55.624 56.100 0.309 0.000 0.897 229 R CB 1.089 31.521 30.300 0.221 0.000 1.236 229 R HN 0.811 nan 8.270 nan 0.000 0.466 230 I N -1.896 118.882 120.570 0.347 0.000 2.530 230 I HA 0.607 4.777 4.170 0.001 0.000 0.297 230 I C -0.273 175.962 176.117 0.198 0.000 1.011 230 I CA -0.529 60.886 61.300 0.191 0.000 1.107 230 I CB 2.358 40.412 38.000 0.090 0.000 1.285 230 I HN 0.200 nan 8.210 nan 0.000 0.436 231 S N 5.752 121.544 115.700 0.152 0.000 2.475 231 S HA 0.655 5.126 4.470 0.001 0.000 0.298 231 S C -0.308 174.274 174.600 -0.030 0.000 1.119 231 S CA -0.514 57.754 58.200 0.114 0.000 1.085 231 S CB 1.474 64.821 63.200 0.246 0.000 1.028 231 S HN 0.499 nan 8.310 nan 0.000 0.489 232 I N 2.778 123.213 120.570 -0.225 0.000 2.392 232 I HA 0.465 4.636 4.170 0.001 0.000 0.295 232 I C -1.083 174.656 176.117 -0.630 0.000 0.985 232 I CA -0.382 60.731 61.300 -0.312 0.000 1.221 232 I CB 0.907 38.751 38.000 -0.260 0.000 1.366 232 I HN 0.595 nan 8.210 nan 0.000 0.467 233 Y N 4.605 124.567 120.300 -0.563 0.000 2.634 233 Y HA 0.587 5.137 4.550 0.001 0.000 0.340 233 Y C -0.840 174.643 175.900 -0.696 0.000 1.058 233 Y CA -0.725 56.904 58.100 -0.784 0.000 1.081 233 Y CB 1.873 39.393 38.460 -1.567 0.000 1.295 233 Y HN 0.455 nan 8.280 nan 0.000 0.487 234 W N -0.398 120.679 121.300 -0.371 0.000 3.127 234 W HA 0.749 5.410 4.660 0.001 0.000 0.330 234 W C -2.056 174.581 176.519 0.196 0.000 1.187 234 W CA -1.115 56.175 57.345 -0.092 0.000 1.198 234 W CB 1.394 30.816 29.460 -0.064 0.000 1.408 234 W HN 0.422 nan 8.180 nan 0.000 0.529 235 T N 3.476 118.382 114.554 0.587 0.000 2.928 235 T HA 0.457 4.808 4.350 0.001 0.000 0.296 235 T C -0.373 174.640 174.700 0.521 0.000 1.000 235 T CA -0.486 61.897 62.100 0.471 0.000 0.989 235 T CB 1.627 70.808 68.868 0.521 0.000 1.005 235 T HN 0.297 nan 8.240 nan 0.000 0.442 236 I N 3.034 123.858 120.570 0.422 0.000 2.353 236 I HA 0.458 4.629 4.170 0.001 0.000 0.293 236 I C -0.370 175.917 176.117 0.284 0.000 0.992 236 I CA -0.867 60.653 61.300 0.366 0.000 1.268 236 I CB 1.470 39.668 38.000 0.331 0.000 1.387 236 I HN 0.244 nan 8.210 nan 0.000 0.478 237 V N 7.017 127.096 119.914 0.274 0.000 2.409 237 V HA 0.305 4.426 4.120 0.001 0.000 0.291 237 V C 0.181 176.341 176.094 0.111 0.000 1.020 237 V CA -0.896 61.527 62.300 0.205 0.000 0.848 237 V CB 1.515 33.517 31.823 0.300 0.000 0.990 237 V HN 0.654 nan 8.190 nan 0.000 0.430 238 K N 4.717 125.161 120.400 0.072 0.000 2.107 238 K HA 0.393 4.713 4.320 0.001 0.000 0.251 238 K C -2.499 174.089 176.600 -0.020 0.000 1.012 238 K CA -1.659 54.648 56.287 0.033 0.000 0.920 238 K CB 0.805 33.328 32.500 0.038 0.000 1.033 238 K HN 0.367 nan 8.250 nan 0.000 0.478 239 P HA -0.035 nan 4.420 nan 0.000 0.264 239 P C 0.283 177.541 177.300 -0.070 0.000 1.193 239 P CA 0.732 63.769 63.100 -0.106 0.000 0.763 239 P CB 0.511 32.146 31.700 -0.108 0.000 0.810 240 G N 1.355 110.106 108.800 -0.082 0.000 2.199 240 G HA2 -0.211 3.749 3.960 0.001 0.000 0.254 240 G HA3 -0.211 3.749 3.960 0.001 0.000 0.254 240 G C 0.331 175.207 174.900 -0.040 0.000 0.982 240 G CA 0.120 45.185 45.100 -0.057 0.000 0.632 240 G HN 0.568 nan 8.290 nan 0.000 0.529 241 D N -0.532 119.850 120.400 -0.032 0.000 2.507 241 D HA 0.691 5.332 4.640 0.001 0.000 0.280 241 D C 0.294 176.583 176.300 -0.018 0.000 1.219 241 D CA 0.159 54.151 54.000 -0.014 0.000 1.085 241 D CB 1.666 42.471 40.800 0.009 0.000 1.134 241 D HN 0.470 nan 8.370 nan 0.000 0.583 242 V N 1.284 121.192 119.914 -0.011 0.000 2.733 242 V HA 0.325 4.446 4.120 0.001 0.000 0.306 242 V C -0.516 175.563 176.094 -0.025 0.000 1.084 242 V CA -0.946 61.340 62.300 -0.024 0.000 0.905 242 V CB 1.759 33.561 31.823 -0.035 0.000 1.010 242 V HN 0.394 nan 8.190 nan 0.000 0.424 243 L N 4.588 125.781 121.223 -0.048 0.000 2.312 243 L HA 0.782 5.122 4.340 0.001 0.000 0.281 243 L C -0.513 176.306 176.870 -0.085 0.000 1.070 243 L CA 0.176 54.957 54.840 -0.098 0.000 0.805 243 L CB 1.607 43.511 42.059 -0.258 0.000 1.174 243 L HN 0.527 nan 8.230 nan 0.000 0.434 244 V N 6.612 126.472 119.914 -0.091 0.000 2.483 244 V HA 0.457 4.577 4.120 0.001 0.000 0.297 244 V C -0.213 175.815 176.094 -0.110 0.000 1.027 244 V CA -0.427 61.828 62.300 -0.075 0.000 0.855 244 V CB 1.669 33.455 31.823 -0.062 0.000 0.995 244 V HN 0.589 nan 8.190 nan 0.000 0.424 245 I N 5.268 125.791 120.570 -0.078 0.000 2.354 245 I HA 0.487 4.658 4.170 0.001 0.000 0.292 245 I C -0.224 175.871 176.117 -0.036 0.000 0.989 245 I CA -0.272 60.958 61.300 -0.117 0.000 1.188 245 I CB 1.556 39.527 38.000 -0.049 0.000 1.342 245 I HN 0.551 nan 8.210 nan 0.000 0.457 246 N N 4.855 123.507 118.700 -0.080 0.000 2.352 246 N HA 0.465 5.205 4.740 0.001 0.000 0.291 246 N C -1.714 173.774 175.510 -0.036 0.000 1.040 246 N CA -0.048 52.987 53.050 -0.026 0.000 0.864 246 N CB 2.251 40.713 38.487 -0.041 0.000 1.440 246 N HN 0.632 nan 8.380 nan 0.000 0.483 247 S N 2.232 117.948 115.700 0.027 0.000 2.547 247 S HA 0.362 4.832 4.470 0.001 0.000 0.270 247 S C -1.005 173.651 174.600 0.093 0.000 1.150 247 S CA -0.716 57.491 58.200 0.012 0.000 0.850 247 S CB 0.714 63.907 63.200 -0.010 0.000 1.118 247 S HN 0.672 nan 8.310 nan 0.000 0.461 248 N N 1.908 120.606 118.700 -0.004 0.000 2.416 248 N HA 0.405 5.145 4.740 0.001 0.000 0.267 248 N C 0.123 175.389 175.510 -0.407 0.000 1.294 248 N CA 0.064 53.108 53.050 -0.010 0.000 0.891 248 N CB 0.888 39.372 38.487 -0.004 0.000 1.238 248 N HN 1.073 nan 8.380 nan 0.000 0.508 249 G N 0.741 109.148 108.800 -0.655 0.000 2.329 249 G HA2 0.118 4.078 3.960 0.001 0.000 0.308 249 G HA3 0.118 4.078 3.960 0.001 0.000 0.308 249 G C -0.651 173.809 174.900 -0.733 0.000 1.587 249 G CA -0.585 43.884 45.100 -1.052 0.000 0.978 249 G HN 0.075 nan 8.290 nan 0.000 0.685 250 N N -2.019 115.956 118.700 -1.208 0.000 2.778 250 N HA -0.170 4.571 4.740 0.001 0.000 0.249 250 N C 0.504 175.780 175.510 -0.391 0.000 1.069 250 N CA 1.131 53.587 53.050 -0.989 0.000 0.831 250 N CB -1.034 37.107 38.487 -0.578 0.000 1.142 250 N HN 0.801 nan 8.380 nan 0.000 0.573 251 L N 1.266 122.355 121.223 -0.222 0.000 2.410 251 L HA 0.193 4.533 4.340 0.001 0.000 0.273 251 L C -0.065 176.756 176.870 -0.081 0.000 1.152 251 L CA -0.008 54.762 54.840 -0.116 0.000 0.855 251 L CB 0.292 42.277 42.059 -0.123 0.000 1.129 251 L HN 0.066 nan 8.230 nan 0.000 0.463 252 I N 5.406 125.952 120.570 -0.040 0.000 2.347 252 I HA 0.265 4.435 4.170 0.001 0.000 0.283 252 I C 0.696 176.816 176.117 0.006 0.000 1.058 252 I CA -0.337 60.954 61.300 -0.016 0.000 1.202 252 I CB 0.729 38.747 38.000 0.030 0.000 1.386 252 I HN 0.535 nan 8.210 nan 0.000 0.475 253 A N 10.002 132.727 122.820 -0.159 0.000 2.351 253 A HA 0.676 4.996 4.320 0.001 0.000 0.257 253 A C -2.264 175.309 177.584 -0.018 0.000 1.087 253 A CA -0.991 50.896 52.037 -0.249 0.000 0.798 253 A CB -0.082 18.437 19.000 -0.801 0.000 1.033 253 A HN 0.441 nan 8.150 nan 0.000 0.488 254 P HA 0.266 nan 4.420 nan 0.000 0.277 254 P C -0.431 177.013 177.300 0.240 0.000 1.240 254 P CA -0.321 62.912 63.100 0.222 0.000 0.798 254 P CB 0.908 32.817 31.700 0.349 0.000 0.979 255 R N 1.081 121.860 120.500 0.465 0.000 2.359 255 R HA 0.421 4.761 4.340 0.001 0.000 0.231 255 R C 1.054 177.741 176.300 0.645 0.000 0.913 255 R CA 0.068 56.506 56.100 0.562 0.000 1.075 255 R CB 0.128 30.730 30.300 0.504 0.000 1.087 255 R HN 0.776 nan 8.270 nan 0.000 0.515 256 G N 0.705 109.895 108.800 0.650 0.000 2.291 256 G HA2 -0.058 3.902 3.960 0.001 0.000 0.249 256 G HA3 -0.058 3.902 3.960 0.001 0.000 0.249 256 G C -1.845 173.084 174.900 0.048 0.000 1.340 256 G CA -0.805 44.459 45.100 0.273 0.000 1.017 256 G HN 0.200 nan 8.290 nan 0.000 0.470 257 Y N -1.299 118.631 120.300 -0.616 0.000 2.545 257 Y HA 0.842 5.393 4.550 0.001 0.000 0.348 257 Y C -0.772 174.832 175.900 -0.493 0.000 1.002 257 Y CA -2.035 55.761 58.100 -0.507 0.000 1.039 257 Y CB 1.256 39.330 38.460 -0.644 0.000 1.271 257 Y HN 0.458 nan 8.280 nan 0.000 0.467 258 F N 2.498 122.544 119.950 0.161 0.000 2.384 258 F HA 0.401 4.928 4.527 0.001 0.000 0.338 258 F C 0.350 176.273 175.800 0.204 0.000 1.103 258 F CA -0.643 57.461 58.000 0.174 0.000 1.157 258 F CB 1.379 40.488 39.000 0.182 0.000 1.167 258 F HN 0.496 nan 8.300 nan 0.000 0.529 259 K N 3.657 124.214 120.400 0.262 0.000 2.130 259 K HA 0.628 4.949 4.320 0.001 0.000 0.268 259 K C -0.802 175.846 176.600 0.079 0.000 0.983 259 K CA -0.654 55.739 56.287 0.177 0.000 0.893 259 K CB 1.518 33.957 32.500 -0.102 0.000 1.066 259 K HN 0.578 nan 8.250 nan 0.000 0.450 260 M N 2.945 122.587 119.600 0.071 0.000 2.359 260 M HA 0.392 4.872 4.480 0.001 0.000 0.322 260 M C 0.146 176.430 176.300 -0.027 0.000 1.166 260 M CA -0.609 54.706 55.300 0.026 0.000 1.067 260 M CB 1.287 33.921 32.600 0.056 0.000 1.523 260 M HN 0.814 nan 8.290 nan 0.000 0.467 261 R N -0.471 119.998 120.500 -0.051 0.000 2.766 261 R HA 0.720 5.061 4.340 0.001 0.000 0.270 261 R C -1.563 174.706 176.300 -0.050 0.000 1.035 261 R CA -0.982 55.084 56.100 -0.056 0.000 0.911 261 R CB 1.184 31.430 30.300 -0.090 0.000 1.243 261 R HN 0.500 nan 8.270 nan 0.000 0.460 262 T N -0.056 114.475 114.554 -0.038 0.000 2.807 262 T HA 0.745 5.095 4.350 0.001 0.000 0.279 262 T C -0.411 174.267 174.700 -0.035 0.000 0.993 262 T CA -0.123 61.960 62.100 -0.028 0.000 0.970 262 T CB 1.625 70.488 68.868 -0.009 0.000 0.950 262 T HN 0.809 nan 8.240 nan 0.000 0.441 263 G N 1.565 110.345 108.800 -0.033 0.000 2.570 263 G HA2 0.481 4.441 3.960 0.001 0.000 0.310 263 G HA3 0.481 4.441 3.960 0.001 0.000 0.310 263 G C -1.114 173.786 174.900 -0.001 0.000 1.266 263 G CA -0.988 44.096 45.100 -0.027 0.000 0.825 263 G HN 0.624 nan 8.290 nan 0.000 0.483 264 K N -0.257 120.159 120.400 0.026 0.000 2.681 264 K HA 0.516 4.837 4.320 0.001 0.000 0.211 264 K C 0.104 176.808 176.600 0.174 0.000 1.075 264 K CA -0.181 56.148 56.287 0.071 0.000 1.141 264 K CB 0.620 33.156 32.500 0.059 0.000 0.896 264 K HN 0.294 nan 8.250 nan 0.000 0.470 265 S N -0.385 115.376 115.700 0.102 0.000 2.617 265 S HA 0.561 5.031 4.470 0.001 0.000 0.283 265 S C -0.317 174.398 174.600 0.193 0.000 1.189 265 S CA -0.869 57.405 58.200 0.123 0.000 1.036 265 S CB 1.723 64.853 63.200 -0.118 0.000 1.014 265 S HN 0.263 nan 8.310 nan 0.000 0.522 266 S N -0.151 115.682 115.700 0.221 0.000 2.843 266 S HA 0.743 5.213 4.470 0.001 0.000 0.301 266 S C -1.619 173.057 174.600 0.127 0.000 1.206 266 S CA -0.749 57.551 58.200 0.168 0.000 0.875 266 S CB 0.988 64.297 63.200 0.180 0.000 1.248 266 S HN 0.741 nan 8.310 nan 0.000 0.555 267 I N 1.420 122.006 120.570 0.025 0.000 2.865 267 I HA 0.712 4.882 4.170 0.001 0.000 0.302 267 I C -1.499 174.596 176.117 -0.036 0.000 1.140 267 I CA -0.790 60.488 61.300 -0.037 0.000 1.021 267 I CB 1.903 39.831 38.000 -0.119 0.000 1.233 267 I HN 0.778 nan 8.210 nan 0.000 0.427 268 M N 5.568 125.147 119.600 -0.035 0.000 2.371 268 M HA 0.507 4.987 4.480 0.001 0.000 0.287 268 M C -1.769 174.519 176.300 -0.020 0.000 1.149 268 M CA -0.589 54.696 55.300 -0.026 0.000 0.929 268 M CB 2.298 34.877 32.600 -0.035 0.000 1.683 268 M HN 0.525 nan 8.290 nan 0.000 0.470 269 R N 2.297 122.788 120.500 -0.015 0.000 2.265 269 R HA 0.671 5.011 4.340 0.001 0.000 0.319 269 R C -1.031 175.263 176.300 -0.011 0.000 1.006 269 R CA -0.367 55.726 56.100 -0.012 0.000 0.880 269 R CB 1.769 32.062 30.300 -0.011 0.000 1.077 269 R HN 0.644 nan 8.270 nan 0.000 0.454 270 S N 1.066 116.760 115.700 -0.011 0.000 2.556 270 S HA 0.144 4.614 4.470 0.001 0.000 0.280 270 S C -1.054 173.541 174.600 -0.008 0.000 1.141 270 S CA -0.841 57.354 58.200 -0.008 0.000 0.883 270 S CB 1.342 64.537 63.200 -0.009 0.000 1.103 270 S HN 0.612 nan 8.310 nan 0.000 0.453 271 D N 2.296 122.696 120.400 -0.001 0.000 2.368 271 D HA 0.296 4.937 4.640 0.001 0.000 0.218 271 D C 0.765 177.066 176.300 0.002 0.000 1.112 271 D CA 0.127 54.128 54.000 0.001 0.000 0.834 271 D CB 0.848 41.652 40.800 0.006 0.000 0.953 271 D HN 0.673 nan 8.370 nan 0.000 0.505 272 A N 1.902 124.723 122.820 0.001 0.000 2.445 272 A HA 0.360 4.680 4.320 0.001 0.000 0.242 272 A C -2.261 175.323 177.584 0.001 0.000 1.075 272 A CA -0.770 51.270 52.037 0.005 0.000 0.777 272 A CB 0.044 19.049 19.000 0.009 0.000 1.013 272 A HN -0.101 nan 8.150 nan 0.000 0.493 273 P HA 0.288 nan 4.420 nan 0.000 0.276 273 P C -0.686 176.615 177.300 0.003 0.000 1.230 273 P CA 0.092 63.194 63.100 0.003 0.000 0.776 273 P CB 0.478 32.181 31.700 0.006 0.000 0.888 274 I N 2.860 123.428 120.570 -0.002 0.000 2.474 274 I HA 0.258 4.429 4.170 0.001 0.000 0.287 274 I C 0.713 176.833 176.117 0.005 0.000 1.048 274 I CA 0.425 61.725 61.300 0.000 0.000 1.383 274 I CB 0.728 38.723 38.000 -0.009 0.000 1.412 274 I HN 0.389 nan 8.210 nan 0.000 0.531 275 D N 3.032 123.438 120.400 0.010 0.000 2.531 275 D HA 0.372 5.012 4.640 0.001 0.000 0.244 275 D C -1.118 175.189 176.300 0.012 0.000 1.090 275 D CA -0.444 53.562 54.000 0.010 0.000 0.989 275 D CB 1.850 42.657 40.800 0.012 0.000 1.433 275 D HN 0.338 nan 8.370 nan 0.000 0.492 276 T N 1.289 115.849 114.554 0.010 0.000 2.747 276 T HA 0.553 4.903 4.350 0.001 0.000 0.301 276 T C -0.454 174.252 174.700 0.010 0.000 0.952 276 T CA -0.313 61.792 62.100 0.009 0.000 0.983 276 T CB -0.935 67.937 68.868 0.006 0.000 0.930 276 T HN 0.584 nan 8.240 nan 0.000 0.494 277 c N 2.060 120.667 118.600 0.012 0.000 3.295 277 c HA 0.782 5.353 4.570 0.001 0.000 0.341 277 c C -1.007 173.089 174.090 0.011 0.000 1.418 277 c CA -1.539 54.797 56.329 0.011 0.000 1.240 277 c CB 0.545 43.064 42.510 0.014 0.000 1.562 277 c HN 0.926 nan 8.230 nan 0.000 0.457 278 I N 1.477 122.052 120.570 0.007 0.000 2.436 278 I HA 0.720 4.890 4.170 0.001 0.000 0.289 278 I C -0.536 175.586 176.117 0.009 0.000 1.010 278 I CA 0.297 61.597 61.300 0.000 0.000 1.098 278 I CB 1.398 39.391 38.000 -0.012 0.000 1.266 278 I HN 0.980 nan 8.210 nan 0.000 0.434 279 S N 4.315 120.026 115.700 0.018 0.000 2.543 279 S HA 0.308 4.778 4.470 0.001 0.000 0.271 279 S C 0.157 174.793 174.600 0.059 0.000 1.148 279 S CA -0.517 57.705 58.200 0.037 0.000 0.914 279 S CB 1.908 65.141 63.200 0.054 0.000 1.096 279 S HN 0.878 nan 8.310 nan 0.000 0.471 280 E N 1.624 121.861 120.200 0.062 0.000 2.230 280 E HA 0.111 4.462 4.350 0.001 0.000 0.192 280 E C 0.308 177.051 176.600 0.238 0.000 0.987 280 E CA 0.505 56.977 56.400 0.119 0.000 0.841 280 E CB 0.389 30.128 29.700 0.065 0.000 0.783 280 E HN 0.539 nan 8.360 nan 0.000 0.481 281 c N 0.885 119.576 118.600 0.151 0.000 2.281 281 c HA 0.598 5.169 4.570 0.001 0.000 0.325 281 c C -0.457 173.716 174.090 0.138 0.000 1.282 281 c CA -0.847 55.559 56.329 0.128 0.000 1.640 281 c CB -1.000 41.558 42.510 0.079 0.000 2.288 281 c HN 0.188 nan 8.230 nan 0.000 0.507 282 I N 5.252 125.919 120.570 0.160 0.000 2.474 282 I HA 0.473 4.643 4.170 0.001 0.000 0.294 282 I C 0.431 176.615 176.117 0.111 0.000 1.005 282 I CA 0.178 61.562 61.300 0.141 0.000 1.113 282 I CB 2.297 40.399 38.000 0.169 0.000 1.289 282 I HN 0.549 nan 8.210 nan 0.000 0.436 283 T N 5.691 120.293 114.554 0.080 0.000 2.907 283 T HA 0.325 4.675 4.350 0.001 0.000 0.292 283 T C -2.098 172.628 174.700 0.043 0.000 1.043 283 T CA -1.299 60.839 62.100 0.063 0.000 1.003 283 T CB 2.375 71.282 68.868 0.066 0.000 1.084 283 T HN 0.258 nan 8.240 nan 0.000 0.483 284 P HA -0.029 nan 4.420 nan 0.000 0.219 284 P C 0.539 177.850 177.300 0.019 0.000 1.146 284 P CA 0.851 63.961 63.100 0.016 0.000 0.808 284 P CB 0.085 31.789 31.700 0.006 0.000 0.779 285 N N -0.788 117.928 118.700 0.027 0.000 2.449 285 N HA 0.250 4.991 4.740 0.001 0.000 0.191 285 N C 0.842 176.371 175.510 0.031 0.000 1.161 285 N CA 0.814 53.882 53.050 0.029 0.000 0.863 285 N CB -0.247 38.261 38.487 0.036 0.000 0.980 285 N HN 0.093 nan 8.380 nan 0.000 0.458 286 G N -1.150 107.670 108.800 0.034 0.000 2.541 286 G HA2 -0.139 3.822 3.960 0.001 0.000 0.686 286 G HA3 -0.139 3.822 3.960 0.001 0.000 0.686 286 G C -0.745 174.185 174.900 0.049 0.000 1.286 286 G CA -0.833 44.289 45.100 0.037 0.000 0.894 286 G HN 0.103 nan 8.290 nan 0.000 0.575 287 S N -0.641 115.091 115.700 0.052 0.000 2.603 287 S HA 0.718 5.189 4.470 0.001 0.000 0.268 287 S C 0.642 175.275 174.600 0.055 0.000 1.317 287 S CA 0.426 58.664 58.200 0.064 0.000 1.012 287 S CB 0.836 64.076 63.200 0.067 0.000 0.926 287 S HN 1.385 nan 8.310 nan 0.000 0.539 288 I N -0.936 119.670 120.570 0.059 0.000 2.769 288 I HA 0.634 4.804 4.170 0.001 0.000 0.298 288 I C -2.867 173.277 176.117 0.046 0.000 1.128 288 I CA -2.936 58.395 61.300 0.051 0.000 1.031 288 I CB 2.272 40.307 38.000 0.058 0.000 1.235 288 I HN 0.340 nan 8.210 nan 0.000 0.423 289 P HA 0.144 nan 4.420 nan 0.000 0.272 289 P C -0.828 176.485 177.300 0.022 0.000 1.223 289 P CA -0.182 62.934 63.100 0.026 0.000 0.784 289 P CB 0.559 32.271 31.700 0.020 0.000 0.923 290 N N 0.375 119.083 118.700 0.013 0.000 2.480 290 N HA -0.005 4.736 4.740 0.001 0.000 0.281 290 N C 0.300 175.800 175.510 -0.017 0.000 1.381 290 N CA -0.364 52.687 53.050 0.001 0.000 0.903 290 N CB -0.494 37.996 38.487 0.004 0.000 1.274 290 N HN 0.284 nan 8.380 nan 0.000 0.505 291 D N 0.333 120.725 120.400 -0.013 0.000 2.123 291 D HA -0.103 4.538 4.640 0.001 0.000 0.200 291 D C 0.049 176.325 176.300 -0.040 0.000 0.976 291 D CA 0.733 54.719 54.000 -0.022 0.000 0.831 291 D CB 0.198 40.992 40.800 -0.011 0.000 0.974 291 D HN 0.260 nan 8.370 nan 0.000 0.469 292 K N 1.508 121.887 120.400 -0.035 0.000 2.202 292 K HA 0.131 4.451 4.320 0.001 0.000 0.264 292 K C -1.509 175.008 176.600 -0.138 0.000 1.010 292 K CA -1.410 54.844 56.287 -0.055 0.000 0.940 292 K CB 1.325 33.821 32.500 -0.007 0.000 0.983 292 K HN -0.063 nan 8.250 nan 0.000 0.475 293 P HA -0.114 nan 4.420 nan 0.000 0.223 293 P C -0.450 176.386 177.300 -0.773 0.000 1.151 293 P CA 1.259 63.983 63.100 -0.627 0.000 0.787 293 P CB 0.273 31.424 31.700 -0.914 0.000 0.788 294 F N -0.356 119.588 119.950 -0.010 0.000 2.588 294 F HA 0.462 4.990 4.527 0.001 0.000 0.314 294 F C 0.165 175.950 175.800 -0.025 0.000 1.069 294 F CA -1.108 56.878 58.000 -0.023 0.000 0.931 294 F CB 1.830 40.803 39.000 -0.045 0.000 1.260 294 F HN -0.273 nan 8.300 nan 0.000 0.465 295 Q N 0.147 120.038 119.800 0.153 0.000 2.456 295 Q HA 0.380 4.721 4.340 0.001 0.000 0.283 295 Q C -1.345 174.644 176.000 -0.019 0.000 1.084 295 Q CA -0.892 54.960 55.803 0.082 0.000 0.801 295 Q CB 2.065 30.868 28.738 0.108 0.000 1.434 295 Q HN 0.642 nan 8.270 nan 0.000 0.419 296 N N 0.708 119.399 118.700 -0.014 0.000 2.194 296 N HA 0.098 4.838 4.740 0.001 0.000 0.231 296 N C -0.126 175.462 175.510 0.131 0.000 1.247 296 N CA 0.175 53.169 53.050 -0.093 0.000 0.884 296 N CB 0.784 39.211 38.487 -0.100 0.000 1.146 296 N HN 0.433 nan 8.380 nan 0.000 0.516 297 V N 0.625 120.646 119.914 0.178 0.000 2.283 297 V HA 0.056 4.177 4.120 0.001 0.000 0.243 297 V C 0.607 176.825 176.094 0.206 0.000 1.039 297 V CA 1.334 63.731 62.300 0.161 0.000 1.016 297 V CB -0.390 31.502 31.823 0.114 0.000 0.650 297 V HN 0.401 nan 8.190 nan 0.000 0.449 298 N N -1.631 117.218 118.700 0.248 0.000 2.555 298 N HA 0.166 4.906 4.740 0.001 0.000 0.265 298 N C 0.446 175.898 175.510 -0.097 0.000 1.135 298 N CA -0.421 52.668 53.050 0.066 0.000 0.925 298 N CB 1.177 39.685 38.487 0.035 0.000 1.662 298 N HN 0.114 nan 8.380 nan 0.000 0.489 299 K N 1.735 121.820 120.400 -0.524 0.000 2.366 299 K HA 0.163 4.483 4.320 0.001 0.000 0.198 299 K C 0.071 176.558 176.600 -0.189 0.000 1.044 299 K CA 0.636 56.581 56.287 -0.571 0.000 0.973 299 K CB 0.104 32.173 32.500 -0.718 0.000 0.767 299 K HN 0.401 nan 8.250 nan 0.000 0.475 300 I N 3.290 123.790 120.570 -0.118 0.000 2.352 300 I HA 0.066 4.236 4.170 0.001 0.000 0.290 300 I C -0.216 175.907 176.117 0.011 0.000 1.036 300 I CA -0.253 61.024 61.300 -0.039 0.000 1.336 300 I CB 1.256 39.236 38.000 -0.032 0.000 1.407 300 I HN 0.238 nan 8.210 nan 0.000 0.497 301 T N 2.508 117.085 114.554 0.039 0.000 2.868 301 T HA 0.487 4.837 4.350 0.001 0.000 0.306 301 T C -1.217 173.545 174.700 0.105 0.000 1.224 301 T CA -0.887 61.254 62.100 0.069 0.000 1.012 301 T CB 1.897 70.799 68.868 0.057 0.000 1.221 301 T HN 0.390 nan 8.240 nan 0.000 0.499 302 Y N 0.292 120.581 120.300 -0.020 0.000 2.386 302 Y HA 0.613 5.163 4.550 0.001 0.000 0.334 302 Y C 0.227 176.077 175.900 -0.083 0.000 1.002 302 Y CA 0.874 58.937 58.100 -0.063 0.000 1.068 302 Y CB 1.263 39.668 38.460 -0.091 0.000 1.203 302 Y HN 1.542 nan 8.280 nan 0.000 0.443 303 G N 2.568 110.983 108.800 -0.642 0.000 2.466 303 G HA2 0.241 4.201 3.960 0.001 0.000 0.316 303 G HA3 0.241 4.201 3.960 0.001 0.000 0.316 303 G C -1.060 173.769 174.900 -0.119 0.000 1.270 303 G CA -0.566 44.313 45.100 -0.368 0.000 0.982 303 G HN 1.415 nan 8.290 nan 0.000 0.506 304 A N -0.547 122.271 122.820 -0.003 0.000 2.545 304 A HA 0.531 4.851 4.320 0.001 0.000 0.297 304 A C 0.649 178.237 177.584 0.006 0.000 1.340 304 A CA 0.987 53.021 52.037 -0.005 0.000 1.016 304 A CB -1.087 17.920 19.000 0.012 0.000 1.122 304 A HN 1.675 nan 8.150 nan 0.000 0.537 305 c N 2.892 121.490 118.600 -0.003 0.000 2.779 305 c HA 0.679 5.249 4.570 0.001 0.000 0.314 305 c C -2.209 171.887 174.090 0.011 0.000 1.231 305 c CA -0.927 55.413 56.329 0.017 0.000 1.652 305 c CB 1.599 44.130 42.510 0.035 0.000 2.198 305 c HN 0.722 nan 8.230 nan 0.000 0.483 306 P HA 0.256 nan 4.420 nan 0.000 0.272 306 P C -1.004 176.335 177.300 0.065 0.000 1.230 306 P CA -0.254 62.846 63.100 0.000 0.000 0.788 306 P CB 0.422 32.127 31.700 0.008 0.000 0.949 307 K N 1.338 121.789 120.400 0.085 0.000 2.379 307 K HA 0.129 4.449 4.320 0.001 0.000 0.284 307 K C -0.358 176.391 176.600 0.249 0.000 1.044 307 K CA -0.060 56.340 56.287 0.188 0.000 0.974 307 K CB -0.225 32.435 32.500 0.266 0.000 0.962 307 K HN 0.377 nan 8.250 nan 0.000 0.474 308 Y N 2.964 123.331 120.300 0.112 0.000 2.425 308 Y HA 0.293 4.843 4.550 0.001 0.000 0.331 308 Y C -0.364 175.583 175.900 0.078 0.000 1.157 308 Y CA 0.095 58.248 58.100 0.089 0.000 1.372 308 Y CB 0.575 39.068 38.460 0.055 0.000 1.253 308 Y HN 0.286 nan 8.280 nan 0.000 0.536 309 V N 6.782 126.309 119.914 -0.644 0.000 3.078 309 V HA 0.238 4.359 4.120 0.001 0.000 0.311 309 V C 0.273 175.951 176.094 -0.694 0.000 1.138 309 V CA -1.007 61.008 62.300 -0.475 0.000 1.007 309 V CB 2.258 33.900 31.823 -0.302 0.000 1.045 309 V HN 0.774 nan 8.190 nan 0.000 0.432 310 K N 0.927 121.126 120.400 -0.334 0.000 2.103 310 K HA 0.035 4.356 4.320 0.001 0.000 0.204 310 K C 0.659 177.147 176.600 -0.187 0.000 1.052 310 K CA 0.823 56.986 56.287 -0.205 0.000 0.945 310 K CB -0.130 32.325 32.500 -0.074 0.000 0.722 310 K HN 0.627 nan 8.250 nan 0.000 0.443 311 Q N 1.131 120.818 119.800 -0.188 0.000 2.395 311 Q HA -0.038 4.302 4.340 0.001 0.000 0.271 311 Q C 0.745 176.673 176.000 -0.120 0.000 1.026 311 Q CA 0.363 56.083 55.803 -0.138 0.000 0.900 311 Q CB 0.344 28.993 28.738 -0.148 0.000 1.266 311 Q HN 0.259 nan 8.270 nan 0.000 0.430 312 N N -0.923 117.734 118.700 -0.072 0.000 2.220 312 N HA 0.058 4.798 4.740 0.001 0.000 0.195 312 N C -0.444 175.049 175.510 -0.029 0.000 1.123 312 N CA -0.069 52.952 53.050 -0.048 0.000 0.874 312 N CB 0.995 39.467 38.487 -0.025 0.000 0.995 312 N HN 0.392 nan 8.380 nan 0.000 0.498 313 T N -0.204 114.331 114.554 -0.032 0.000 2.933 313 T HA 0.621 4.972 4.350 0.001 0.000 0.305 313 T C -2.264 172.422 174.700 -0.023 0.000 1.092 313 T CA -0.650 61.441 62.100 -0.015 0.000 1.008 313 T CB 0.867 69.729 68.868 -0.010 0.000 1.102 313 T HN -0.020 nan 8.240 nan 0.000 0.469 314 L N 4.770 125.990 121.223 -0.004 0.000 2.666 314 L HA 0.463 4.803 4.340 0.001 0.000 0.258 314 L C -0.914 175.971 176.870 0.025 0.000 0.991 314 L CA -0.487 54.350 54.840 -0.006 0.000 0.916 314 L CB 1.599 43.642 42.059 -0.028 0.000 1.199 314 L HN 0.578 nan 8.230 nan 0.000 0.439 315 K N 3.509 123.918 120.400 0.015 0.000 2.276 315 K HA 0.436 4.757 4.320 0.001 0.000 0.285 315 K C -0.584 176.030 176.600 0.024 0.000 1.062 315 K CA -0.727 55.572 56.287 0.020 0.000 0.918 315 K CB 2.106 34.613 32.500 0.012 0.000 1.055 315 K HN 0.344 nan 8.250 nan 0.000 0.477 316 L N 2.769 124.011 121.223 0.032 0.000 2.261 316 L HA 0.236 4.576 4.340 0.001 0.000 0.289 316 L C -0.186 176.697 176.870 0.023 0.000 1.059 316 L CA -0.100 54.758 54.840 0.031 0.000 0.816 316 L CB 0.793 42.876 42.059 0.039 0.000 1.191 316 L HN 0.737 nan 8.230 nan 0.000 0.431 317 A N 3.182 126.013 122.820 0.018 0.000 2.522 317 A HA 0.367 4.687 4.320 0.001 0.000 0.256 317 A C 0.824 178.419 177.584 0.019 0.000 1.086 317 A CA 0.528 52.574 52.037 0.016 0.000 0.763 317 A CB -0.409 18.599 19.000 0.013 0.000 1.024 317 A HN 0.840 nan 8.150 nan 0.000 0.502 318 T N 0.290 114.857 114.554 0.022 0.000 3.308 318 T HA 0.578 4.929 4.350 0.001 0.000 0.270 318 T C 0.323 175.043 174.700 0.033 0.000 0.992 318 T CA 0.132 62.247 62.100 0.024 0.000 0.931 318 T CB -0.072 68.809 68.868 0.023 0.000 1.142 318 T HN 1.503 nan 8.240 nan 0.000 0.525 319 G N 1.491 110.313 108.800 0.036 0.000 2.576 319 G HA2 0.549 4.509 3.960 0.001 0.000 0.290 319 G HA3 0.549 4.509 3.960 0.001 0.000 0.290 319 G C -0.489 174.441 174.900 0.049 0.000 1.442 319 G CA -1.189 43.946 45.100 0.060 0.000 0.792 319 G HN 0.537 nan 8.290 nan 0.000 0.491 320 M N -0.332 119.312 119.600 0.073 0.000 2.043 320 M HA 0.592 5.072 4.480 0.001 0.000 0.272 320 M C 0.691 177.006 176.300 0.025 0.000 1.279 320 M CA -0.294 55.026 55.300 0.034 0.000 1.109 320 M CB 0.437 33.053 32.600 0.026 0.000 1.377 320 M HN 0.480 nan 8.290 nan 0.000 0.469 321 R N 1.311 121.808 120.500 -0.005 0.000 2.537 321 R HA 0.090 4.430 4.340 0.001 0.000 0.280 321 R C -0.965 175.353 176.300 0.031 0.000 1.058 321 R CA -0.001 56.100 56.100 0.003 0.000 1.057 321 R CB 0.288 30.579 30.300 -0.014 0.000 0.973 321 R HN 0.792 nan 8.270 nan 0.000 0.438 322 N N 3.014 121.729 118.700 0.025 0.000 2.420 322 N HA 0.179 4.920 4.740 0.001 0.000 0.249 322 N C -1.601 173.934 175.510 0.042 0.000 1.033 322 N CA -0.362 52.703 53.050 0.024 0.000 0.944 322 N CB 1.316 39.797 38.487 -0.010 0.000 1.113 322 N HN 0.321 nan 8.380 nan 0.000 0.502 323 V N 6.056 126.020 119.914 0.082 0.000 2.313 323 V HA 0.334 4.455 4.120 0.001 0.000 0.262 323 V C -1.851 174.266 176.094 0.039 0.000 1.011 323 V CA -1.204 61.140 62.300 0.074 0.000 0.858 323 V CB 0.407 32.311 31.823 0.135 0.000 1.104 323 V HN 0.661 nan 8.190 nan 0.000 0.456 324 P HA 0.243 nan 4.420 nan 0.000 0.274 324 P C 0.758 178.051 177.300 -0.011 0.000 1.237 324 P CA -0.102 62.992 63.100 -0.011 0.000 0.793 324 P CB 1.982 33.673 31.700 -0.015 0.000 0.977 325 E N 0.756 120.944 120.200 -0.020 0.000 2.051 325 E HA -0.244 4.107 4.350 0.001 0.000 0.192 325 E C 1.478 178.071 176.600 -0.011 0.000 0.991 325 E CA 1.937 58.327 56.400 -0.018 0.000 0.799 325 E CB 0.129 29.816 29.700 -0.022 0.000 0.748 325 E HN 0.484 nan 8.360 nan 0.000 0.449 326 K N -1.069 119.325 120.400 -0.011 0.000 2.107 326 K HA 0.230 4.550 4.320 0.001 0.000 0.211 326 K C 0.496 177.093 176.600 -0.005 0.000 1.024 326 K CA 0.279 56.562 56.287 -0.007 0.000 0.953 326 K CB 0.244 32.740 32.500 -0.008 0.000 0.831 326 K HN -0.162 nan 8.250 nan 0.000 0.454 327 Q N -1.237 118.559 119.800 -0.006 0.000 3.052 327 Q HA 0.335 4.676 4.340 0.001 0.000 0.309 327 Q C -1.518 174.478 176.000 -0.007 0.000 0.876 327 Q CA -0.265 55.535 55.803 -0.005 0.000 0.796 327 Q CB 1.452 30.188 28.738 -0.003 0.000 1.564 327 Q HN 0.578 nan 8.270 nan 0.000 0.469 328 T N 0.000 114.551 114.554 -0.006 0.000 3.816 328 T HA 0.000 4.350 4.350 0.001 0.000 0.228 328 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 328 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658