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 1urz_1_E DATA FIRST_RESID 2 DATA SEQUENCE RcTHLENRDF VTGTQGTTRV TLVLELGGcV TITAEGKPSM DVWLDAIYQE DATA SEQUENCE NPAKTREYcL HAKLSDTKVA ARcPTMGPAT LAEEHQGGTV cKRDQSDRGW DATA SEQUENCE GNHcGLFGKG SIVAcVKAAc EAKKKATGHV YDANKIVYTV KVEPHTXXXX DATA SEQUENCE XXXXXXXXRK TASFTISSEK TILTMGEYGD VSLLcRVASG VDLAQTVILE DATA SEQUENCE LDXXXXXXPT AWQVHRDWFN DLALPWKHEG AQNWNNAERL VEFGAPHAVK DATA SEQUENCE MDVYNLGDQT GVLLKALAGV PVAHIEGTKY HLKSGHVTcE VGLEKLKMKG DATA SEQUENCE LTYTMcDKTK FTWKRAPTDS GHDTVVMEVT FSGTKPcRIP VRAVAHGSPD DATA SEQUENCE VNVAMLITPN PTIENNGGGF IEMQLPPGDN IIYVGELSHQ WFQKGSSIGR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 0.001 0.000 0.893 2 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 2 R CB 0.000 30.256 30.300 -0.074 0.000 0.687 3 c N 1.531 120.133 118.600 0.003 0.000 2.398 3 c HA 0.852 5.421 4.570 -0.002 0.000 0.364 3 c C 0.615 174.743 174.090 0.063 0.000 1.219 3 c CA -0.106 56.225 56.329 0.002 0.000 2.312 3 c CB 1.672 44.151 42.510 -0.052 0.000 2.428 3 c HN 0.624 nan 8.230 nan 0.000 0.564 4 T N 0.253 114.843 114.554 0.061 0.000 2.940 4 T HA 0.400 4.748 4.350 -0.002 0.000 0.288 4 T C -0.863 173.924 174.700 0.145 0.000 1.033 4 T CA -0.206 61.996 62.100 0.169 0.000 1.033 4 T CB 0.724 69.644 68.868 0.086 0.000 1.079 4 T HN 0.643 nan 8.240 nan 0.000 0.496 5 H N 0.863 120.107 119.070 0.289 0.000 2.463 5 H HA 0.491 5.046 4.556 -0.002 0.000 0.332 5 H C -0.168 175.299 175.328 0.233 0.000 1.127 5 H CA -0.887 55.286 56.048 0.208 0.000 1.238 5 H CB 0.642 30.478 29.762 0.124 0.000 1.478 5 H HN 0.260 nan 8.280 nan 0.000 0.499 6 L N 2.291 123.647 121.223 0.222 0.000 2.540 6 L HA 0.037 4.376 4.340 -0.002 0.000 0.276 6 L C 0.121 177.167 176.870 0.294 0.000 1.212 6 L CA 0.510 55.476 54.840 0.210 0.000 0.893 6 L CB -0.034 42.087 42.059 0.104 0.000 1.138 6 L HN 0.661 nan 8.230 nan 0.000 0.491 7 E N 3.638 124.020 120.200 0.304 0.000 2.227 7 E HA 0.207 4.556 4.350 -0.002 0.000 0.268 7 E C 0.480 177.245 176.600 0.275 0.000 0.990 7 E CA -0.707 55.856 56.400 0.272 0.000 0.856 7 E CB 0.898 30.730 29.700 0.220 0.000 1.159 7 E HN 0.629 nan 8.360 nan 0.000 0.401 8 N N 1.542 120.307 118.700 0.109 0.000 2.069 8 N HA -0.169 4.570 4.740 -0.002 0.000 0.191 8 N C 1.363 176.637 175.510 -0.394 0.000 1.031 8 N CA 1.221 54.124 53.050 -0.245 0.000 0.852 8 N CB -0.072 38.312 38.487 -0.171 0.000 1.018 8 N HN 0.343 nan 8.380 nan 0.000 0.423 9 R N 0.752 121.167 120.500 -0.142 0.000 2.293 9 R HA -0.042 4.297 4.340 -0.002 0.000 0.219 9 R C 0.361 176.625 176.300 -0.060 0.000 1.091 9 R CA 0.717 56.752 56.100 -0.108 0.000 1.004 9 R CB -0.028 30.249 30.300 -0.038 0.000 0.865 9 R HN 0.244 nan 8.270 nan 0.000 0.469 10 D N -0.041 120.372 120.400 0.022 0.000 2.340 10 D HA 0.032 4.670 4.640 -0.002 0.000 0.220 10 D C -0.001 176.435 176.300 0.226 0.000 1.039 10 D CA 0.493 54.568 54.000 0.125 0.000 0.866 10 D CB 0.219 41.128 40.800 0.182 0.000 0.913 10 D HN 0.158 nan 8.370 nan 0.000 0.523 11 F N -1.657 118.307 119.950 0.024 0.000 2.654 11 F HA 0.605 5.130 4.527 -0.002 0.000 0.308 11 F C -1.401 174.410 175.800 0.019 0.000 1.108 11 F CA -1.359 56.654 58.000 0.021 0.000 0.957 11 F CB 1.071 40.087 39.000 0.028 0.000 1.309 11 F HN -0.385 nan 8.300 nan 0.000 0.446 12 V N 1.379 121.400 119.914 0.178 0.000 2.604 12 V HA 0.602 4.721 4.120 -0.002 0.000 0.305 12 V C -0.603 175.592 176.094 0.169 0.000 1.043 12 V CA -0.599 61.745 62.300 0.074 0.000 0.888 12 V CB 2.109 33.955 31.823 0.037 0.000 0.995 12 V HN 0.938 nan 8.190 nan 0.000 0.429 13 T N 3.585 118.215 114.554 0.127 0.000 2.772 13 T HA 0.533 4.882 4.350 -0.002 0.000 0.288 13 T C 0.547 175.289 174.700 0.071 0.000 0.994 13 T CA -0.227 61.952 62.100 0.133 0.000 0.951 13 T CB 1.286 70.245 68.868 0.152 0.000 0.933 13 T HN 0.944 nan 8.240 nan 0.000 0.447 14 G N 1.719 110.555 108.800 0.061 0.000 2.651 14 G HA2 0.254 4.212 3.960 -0.002 0.000 0.260 14 G HA3 0.254 4.212 3.960 -0.002 0.000 0.260 14 G C 1.086 176.006 174.900 0.033 0.000 1.216 14 G CA -0.395 44.729 45.100 0.040 0.000 0.913 14 G HN 0.608 nan 8.290 nan 0.000 0.535 15 T N -0.309 114.259 114.554 0.023 0.000 2.904 15 T HA -0.061 4.287 4.350 -0.002 0.000 0.267 15 T C 2.076 176.787 174.700 0.018 0.000 1.059 15 T CA 1.287 63.398 62.100 0.019 0.000 1.137 15 T CB -0.081 68.795 68.868 0.014 0.000 0.879 15 T HN 0.515 nan 8.240 nan 0.000 0.467 16 Q N -0.023 119.788 119.800 0.019 0.000 2.247 16 Q HA 0.339 4.678 4.340 -0.002 0.000 0.205 16 Q C 1.277 177.289 176.000 0.020 0.000 0.896 16 Q CA 0.142 55.956 55.803 0.017 0.000 0.950 16 Q CB 0.628 29.375 28.738 0.015 0.000 1.054 16 Q HN 0.540 nan 8.270 nan 0.000 0.482 17 G N 0.768 109.583 108.800 0.026 0.000 2.157 17 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.239 17 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.239 17 G C 0.212 175.133 174.900 0.034 0.000 0.982 17 G CA 0.133 45.250 45.100 0.029 0.000 0.650 17 G HN 0.303 nan 8.290 nan 0.000 0.527 18 T N 1.409 115.985 114.554 0.037 0.000 2.882 18 T HA 0.605 4.954 4.350 -0.002 0.000 0.287 18 T C 0.097 174.832 174.700 0.059 0.000 0.992 18 T CA 0.403 62.528 62.100 0.041 0.000 1.076 18 T CB 1.695 70.584 68.868 0.035 0.000 0.961 18 T HN 0.189 nan 8.240 nan 0.000 0.490 19 T N 3.299 117.892 114.554 0.064 0.000 2.809 19 T HA 0.446 4.795 4.350 -0.002 0.000 0.284 19 T C -0.200 174.551 174.700 0.085 0.000 0.992 19 T CA -0.680 61.477 62.100 0.095 0.000 0.957 19 T CB 1.091 70.006 68.868 0.080 0.000 0.942 19 T HN 0.396 nan 8.240 nan 0.000 0.439 20 R N 3.154 123.721 120.500 0.113 0.000 2.246 20 R HA 0.599 4.937 4.340 -0.002 0.000 0.332 20 R C -1.270 175.110 176.300 0.132 0.000 0.974 20 R CA -0.426 55.728 56.100 0.090 0.000 0.837 20 R CB 0.526 30.866 30.300 0.066 0.000 1.145 20 R HN 0.424 nan 8.270 nan 0.000 0.467 21 V N 3.754 123.722 119.914 0.091 0.000 2.435 21 V HA 0.344 4.463 4.120 -0.002 0.000 0.290 21 V C -0.011 176.122 176.094 0.065 0.000 1.030 21 V CA -0.613 61.751 62.300 0.107 0.000 0.881 21 V CB 1.869 33.703 31.823 0.019 0.000 0.983 21 V HN 0.748 nan 8.190 nan 0.000 0.445 22 T N 6.857 121.461 114.554 0.084 0.000 2.758 22 T HA 0.691 5.040 4.350 -0.002 0.000 0.285 22 T C -0.393 174.332 174.700 0.041 0.000 0.981 22 T CA -0.215 61.911 62.100 0.043 0.000 0.965 22 T CB 0.607 69.499 68.868 0.040 0.000 0.927 22 T HN 0.364 nan 8.240 nan 0.000 0.448 23 L N 2.870 124.101 121.223 0.013 0.000 2.354 23 L HA 0.733 5.072 4.340 -0.002 0.000 0.269 23 L C -0.690 176.189 176.870 0.014 0.000 1.005 23 L CA -1.271 53.579 54.840 0.017 0.000 0.819 23 L CB 2.181 44.243 42.059 0.005 0.000 1.311 23 L HN 0.304 nan 8.230 nan 0.000 0.423 24 V N 4.281 124.211 119.914 0.026 0.000 2.326 24 V HA 0.382 4.501 4.120 -0.002 0.000 0.281 24 V C -0.242 175.882 176.094 0.050 0.000 1.015 24 V CA -0.285 62.035 62.300 0.034 0.000 0.823 24 V CB 1.530 33.348 31.823 -0.008 0.000 1.009 24 V HN 0.476 nan 8.190 nan 0.000 0.436 25 L N 5.969 127.243 121.223 0.086 0.000 2.301 25 L HA 0.539 4.878 4.340 -0.002 0.000 0.278 25 L C 0.555 177.523 176.870 0.163 0.000 1.022 25 L CA -0.490 54.416 54.840 0.110 0.000 0.854 25 L CB 1.174 43.292 42.059 0.099 0.000 1.226 25 L HN 0.656 nan 8.230 nan 0.000 0.429 26 E N 3.505 123.791 120.200 0.142 0.000 2.345 26 E HA 0.157 4.506 4.350 -0.002 0.000 0.259 26 E C -0.408 176.292 176.600 0.166 0.000 1.117 26 E CA -0.909 55.593 56.400 0.169 0.000 0.913 26 E CB 2.008 31.767 29.700 0.098 0.000 1.057 26 E HN 0.301 nan 8.360 nan 0.000 0.432 27 L N 1.679 122.995 121.223 0.156 0.000 2.540 27 L HA 0.191 4.530 4.340 -0.002 0.000 0.276 27 L C 1.290 178.232 176.870 0.120 0.000 1.212 27 L CA 2.118 57.038 54.840 0.132 0.000 0.893 27 L CB -0.254 41.850 42.059 0.076 0.000 1.138 27 L HN 0.907 nan 8.230 nan 0.000 0.491 28 G N 2.612 111.497 108.800 0.141 0.000 2.162 28 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.260 28 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.260 28 G C 0.466 175.404 174.900 0.064 0.000 0.976 28 G CA 0.094 45.240 45.100 0.076 0.000 0.655 28 G HN 1.241 nan 8.290 nan 0.000 0.533 29 G N -1.194 107.683 108.800 0.129 0.000 2.371 29 G HA2 0.594 4.553 3.960 -0.002 0.000 0.326 29 G HA3 0.594 4.553 3.960 -0.002 0.000 0.326 29 G C -0.108 174.885 174.900 0.155 0.000 1.127 29 G CA 0.250 45.418 45.100 0.113 0.000 0.885 29 G HN 1.275 nan 8.290 nan 0.000 0.477 30 c N 1.636 120.296 118.600 0.099 0.000 2.634 30 c HA 0.835 5.404 4.570 -0.002 0.000 0.313 30 c C -0.675 173.465 174.090 0.084 0.000 1.198 30 c CA -0.329 56.077 56.329 0.128 0.000 1.605 30 c CB 1.080 43.601 42.510 0.018 0.000 2.196 30 c HN 0.591 nan 8.230 nan 0.000 0.486 31 V N 4.286 124.256 119.914 0.093 0.000 2.577 31 V HA 0.475 4.594 4.120 -0.002 0.000 0.303 31 V C -0.020 176.074 176.094 -0.000 0.000 1.042 31 V CA -0.165 62.161 62.300 0.042 0.000 0.872 31 V CB 2.304 34.159 31.823 0.052 0.000 0.998 31 V HN 0.975 nan 8.190 nan 0.000 0.423 32 T N 6.570 121.066 114.554 -0.096 0.000 2.733 32 T HA 0.621 4.970 4.350 -0.002 0.000 0.294 32 T C -0.144 174.485 174.700 -0.119 0.000 0.956 32 T CA -0.053 61.951 62.100 -0.160 0.000 0.987 32 T CB 0.398 69.030 68.868 -0.393 0.000 0.920 32 T HN 0.624 nan 8.240 nan 0.000 0.470 33 I N 0.688 121.209 120.570 -0.082 0.000 2.562 33 I HA 0.890 5.058 4.170 -0.002 0.000 0.301 33 I C -0.231 175.868 176.117 -0.031 0.000 1.003 33 I CA -0.655 60.601 61.300 -0.073 0.000 1.127 33 I CB 2.349 40.277 38.000 -0.120 0.000 1.304 33 I HN 0.509 nan 8.210 nan 0.000 0.446 34 T N 3.584 118.151 114.554 0.021 0.000 2.993 34 T HA 0.766 5.114 4.350 -0.002 0.000 0.312 34 T C -1.082 173.683 174.700 0.108 0.000 1.115 34 T CA -0.300 61.871 62.100 0.118 0.000 1.027 34 T CB 1.457 70.376 68.868 0.085 0.000 1.116 34 T HN 1.087 nan 8.240 nan 0.000 0.464 35 A N 3.141 126.061 122.820 0.166 0.000 2.330 35 A HA 0.804 5.122 4.320 -0.002 0.000 0.329 35 A C -0.044 177.521 177.584 -0.032 0.000 1.135 35 A CA -0.681 51.377 52.037 0.035 0.000 0.817 35 A CB 0.867 19.860 19.000 -0.011 0.000 1.269 35 A HN 0.785 nan 8.150 nan 0.000 0.469 36 E N 0.649 120.829 120.200 -0.034 0.000 2.694 36 E HA 0.224 4.573 4.350 -0.002 0.000 0.250 36 E C 1.210 177.772 176.600 -0.064 0.000 0.963 36 E CA 1.602 57.982 56.400 -0.033 0.000 0.949 36 E CB 0.051 29.738 29.700 -0.020 0.000 0.911 36 E HN 1.504 nan 8.360 nan 0.000 0.500 37 G N 3.752 112.525 108.800 -0.046 0.000 2.305 37 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.287 37 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.287 37 G C 0.005 174.851 174.900 -0.090 0.000 1.036 37 G CA 0.903 45.971 45.100 -0.054 0.000 0.887 37 G HN 0.415 nan 8.290 nan 0.000 0.505 38 K N 0.001 120.343 120.400 -0.096 0.000 2.527 38 K HA 0.455 4.774 4.320 -0.002 0.000 0.260 38 K C -2.595 174.003 176.600 -0.002 0.000 0.937 38 K CA -1.974 54.226 56.287 -0.145 0.000 0.826 38 K CB 2.979 35.201 32.500 -0.464 0.000 1.359 38 K HN 0.012 nan 8.250 nan 0.000 0.434 39 P HA 0.012 nan 4.420 nan 0.000 0.268 39 P C -0.637 176.785 177.300 0.203 0.000 1.205 39 P CA -0.083 63.091 63.100 0.123 0.000 0.771 39 P CB 0.736 32.513 31.700 0.127 0.000 0.858 40 S N 3.159 118.930 115.700 0.119 0.000 2.549 40 S HA 0.259 4.728 4.470 -0.002 0.000 0.283 40 S C 0.538 175.176 174.600 0.064 0.000 1.320 40 S CA -0.170 58.082 58.200 0.086 0.000 1.058 40 S CB -0.085 63.123 63.200 0.013 0.000 0.882 40 S HN 0.374 nan 8.310 nan 0.000 0.498 41 M N 3.000 122.601 119.600 0.003 0.000 2.336 41 M HA 0.396 4.874 4.480 -0.002 0.000 0.342 41 M C -0.762 175.538 176.300 0.001 0.000 1.128 41 M CA -0.861 54.422 55.300 -0.029 0.000 1.016 41 M CB 1.454 33.934 32.600 -0.200 0.000 1.665 41 M HN 0.406 nan 8.290 nan 0.000 0.445 42 D N 2.258 122.715 120.400 0.096 0.000 2.233 42 D HA 0.539 5.177 4.640 -0.002 0.000 0.240 42 D C -0.769 175.707 176.300 0.294 0.000 1.074 42 D CA -0.082 54.023 54.000 0.176 0.000 0.838 42 D CB 1.713 42.641 40.800 0.214 0.000 1.124 42 D HN 0.197 nan 8.370 nan 0.000 0.475 43 V N 3.552 123.616 119.914 0.249 0.000 2.540 43 V HA 0.722 4.841 4.120 -0.002 0.000 0.302 43 V C -0.701 175.596 176.094 0.338 0.000 1.035 43 V CA -0.874 61.537 62.300 0.185 0.000 0.873 43 V CB 1.298 33.143 31.823 0.037 0.000 0.992 43 V HN 0.674 nan 8.190 nan 0.000 0.428 44 W N 4.586 125.895 121.300 0.016 0.000 3.146 44 W HA 0.743 5.402 4.660 -0.002 0.000 0.319 44 W C -2.242 174.308 176.519 0.052 0.000 1.258 44 W CA -1.292 56.070 57.345 0.029 0.000 1.189 44 W CB 1.377 30.850 29.460 0.021 0.000 1.412 44 W HN 0.465 nan 8.180 nan 0.000 0.567 45 L N 3.345 124.688 121.223 0.200 0.000 2.283 45 L HA 0.270 4.609 4.340 -0.002 0.000 0.287 45 L C 0.658 177.670 176.870 0.237 0.000 1.073 45 L CA 0.698 55.608 54.840 0.117 0.000 0.822 45 L CB 0.461 42.621 42.059 0.168 0.000 1.186 45 L HN 0.756 nan 8.230 nan 0.000 0.436 46 D N 3.495 123.939 120.400 0.072 0.000 2.162 46 D HA 0.277 4.916 4.640 -0.002 0.000 0.205 46 D C 0.082 176.511 176.300 0.216 0.000 0.964 46 D CA 1.171 55.325 54.000 0.256 0.000 0.847 46 D CB 0.499 41.377 40.800 0.131 0.000 0.988 46 D HN 0.658 nan 8.370 nan 0.000 0.480 47 A N -0.783 122.129 122.820 0.153 0.000 2.601 47 A HA 0.631 4.950 4.320 -0.002 0.000 0.291 47 A C -1.659 175.944 177.584 0.031 0.000 1.075 47 A CA -0.678 51.456 52.037 0.163 0.000 0.671 47 A CB 1.043 20.199 19.000 0.259 0.000 1.277 47 A HN 0.099 nan 8.150 nan 0.000 0.417 48 I N 1.605 122.140 120.570 -0.059 0.000 2.512 48 I HA 0.611 4.780 4.170 -0.002 0.000 0.287 48 I C -0.980 174.949 176.117 -0.314 0.000 1.069 48 I CA -0.457 60.594 61.300 -0.414 0.000 1.056 48 I CB 1.777 39.474 38.000 -0.506 0.000 1.229 48 I HN 0.864 nan 8.210 nan 0.000 0.429 49 Y N 3.582 123.610 120.300 -0.455 0.000 2.779 49 Y HA 0.565 5.113 4.550 -0.002 0.000 0.340 49 Y C -1.720 174.082 175.900 -0.164 0.000 1.252 49 Y CA -1.047 56.853 58.100 -0.334 0.000 1.072 49 Y CB 1.271 39.400 38.460 -0.552 0.000 1.343 49 Y HN 0.497 nan 8.280 nan 0.000 0.450 50 Q N 1.278 121.192 119.800 0.190 0.000 2.347 50 Q HA 0.363 4.702 4.340 -0.002 0.000 0.271 50 Q C -1.715 174.446 176.000 0.268 0.000 1.064 50 Q CA -0.875 55.019 55.803 0.151 0.000 0.800 50 Q CB 2.582 31.434 28.738 0.190 0.000 1.304 50 Q HN 0.801 nan 8.270 nan 0.000 0.438 51 E N 2.059 122.381 120.200 0.203 0.000 2.259 51 E HA 0.120 4.468 4.350 -0.002 0.000 0.281 51 E C -0.989 175.637 176.600 0.044 0.000 1.037 51 E CA -0.057 56.444 56.400 0.168 0.000 0.854 51 E CB 0.386 30.171 29.700 0.143 0.000 1.051 51 E HN 0.573 nan 8.360 nan 0.000 0.409 52 N N 3.951 122.661 118.700 0.016 0.000 2.664 52 N HA -0.166 4.573 4.740 -0.002 0.000 0.296 52 N C -2.646 172.743 175.510 -0.202 0.000 1.153 52 N CA 0.148 53.131 53.050 -0.112 0.000 0.765 52 N CB -0.539 37.951 38.487 0.005 0.000 0.962 52 N HN 0.344 nan 8.380 nan 0.000 0.564 53 P HA 0.183 nan 4.420 nan 0.000 0.272 53 P C -0.367 176.837 177.300 -0.161 0.000 1.223 53 P CA -0.391 62.516 63.100 -0.321 0.000 0.784 53 P CB 0.678 32.017 31.700 -0.600 0.000 0.923 54 A N 2.926 125.668 122.820 -0.130 0.000 2.520 54 A HA 0.066 4.385 4.320 -0.002 0.000 0.235 54 A C 0.257 177.718 177.584 -0.205 0.000 1.065 54 A CA 0.217 52.177 52.037 -0.127 0.000 0.764 54 A CB -0.320 18.611 19.000 -0.116 0.000 1.002 54 A HN 0.448 nan 8.150 nan 0.000 0.502 55 K N 0.881 121.122 120.400 -0.264 0.000 2.205 55 K HA 0.370 4.689 4.320 -0.002 0.000 0.279 55 K C 0.853 177.280 176.600 -0.289 0.000 1.027 55 K CA 0.249 56.284 56.287 -0.420 0.000 0.932 55 K CB 1.183 33.472 32.500 -0.352 0.000 1.032 55 K HN 0.924 nan 8.250 nan 0.000 0.466 56 T N 0.418 114.819 114.554 -0.255 0.000 2.947 56 T HA 0.209 4.558 4.350 -0.002 0.000 0.180 56 T C 0.603 175.260 174.700 -0.070 0.000 0.750 56 T CA -0.444 61.544 62.100 -0.187 0.000 1.687 56 T CB -0.031 68.780 68.868 -0.095 0.000 2.488 56 T HN 0.367 nan 8.240 nan 0.000 0.417 57 R N 1.594 122.173 120.500 0.132 0.000 2.500 57 R HA 0.534 4.873 4.340 -0.002 0.000 0.277 57 R C -0.575 175.804 176.300 0.132 0.000 1.026 57 R CA -0.355 55.848 56.100 0.173 0.000 1.058 57 R CB 0.852 31.105 30.300 -0.078 0.000 1.078 57 R HN 0.595 nan 8.270 nan 0.000 0.509 58 E N 2.050 122.303 120.200 0.088 0.000 2.176 58 E HA 0.207 4.555 4.350 -0.002 0.000 0.267 58 E C -1.309 175.465 176.600 0.292 0.000 0.893 58 E CA -0.515 56.001 56.400 0.193 0.000 0.761 58 E CB 1.551 31.348 29.700 0.162 0.000 1.133 58 E HN 0.352 nan 8.360 nan 0.000 0.409 59 Y N 0.807 121.375 120.300 0.448 0.000 2.342 59 Y HA 0.204 4.754 4.550 0.000 0.000 0.334 59 Y C 0.160 176.196 175.900 0.227 0.000 1.067 59 Y CA -0.954 57.362 58.100 0.359 0.000 1.128 59 Y CB 1.301 39.835 38.460 0.123 0.000 1.200 59 Y HN 0.506 nan 8.280 nan 0.000 0.464 60 c N 5.939 124.602 118.600 0.105 0.000 2.325 60 c HA 0.365 4.934 4.570 -0.002 0.000 0.347 60 c C 1.299 175.326 174.090 -0.104 0.000 1.263 60 c CA -0.460 55.663 56.329 -0.343 0.000 1.806 60 c CB -1.470 40.374 42.510 -1.110 0.000 2.405 60 c HN 1.030 nan 8.230 nan 0.000 0.537 61 L N 3.578 124.786 121.223 -0.025 0.000 2.307 61 L HA 0.205 4.544 4.340 -0.002 0.000 0.211 61 L C 0.988 177.881 176.870 0.038 0.000 1.099 61 L CA 0.669 55.518 54.840 0.014 0.000 0.816 61 L CB -0.302 41.791 42.059 0.057 0.000 0.952 61 L HN 0.773 nan 8.230 nan 0.000 0.455 62 H N -0.180 118.822 119.070 -0.114 0.000 3.181 62 H HA 0.459 5.014 4.556 -0.002 0.000 0.331 62 H C -0.689 174.547 175.328 -0.152 0.000 0.988 62 H CA -0.695 55.289 56.048 -0.106 0.000 1.449 62 H CB 1.336 31.061 29.762 -0.061 0.000 1.749 62 H HN 0.077 nan 8.280 nan 0.000 0.501 63 A N 4.553 127.354 122.820 -0.032 0.000 2.445 63 A HA 0.191 4.509 4.320 -0.002 0.000 0.242 63 A C -0.152 177.265 177.584 -0.278 0.000 1.075 63 A CA -0.258 51.661 52.037 -0.198 0.000 0.777 63 A CB 0.417 19.331 19.000 -0.144 0.000 1.013 63 A HN 0.735 nan 8.150 nan 0.000 0.493 64 K N 3.406 123.661 120.400 -0.241 0.000 2.449 64 K HA 0.523 4.842 4.320 -0.002 0.000 0.257 64 K C -1.049 175.478 176.600 -0.123 0.000 0.989 64 K CA -0.329 55.838 56.287 -0.201 0.000 0.916 64 K CB 0.367 32.768 32.500 -0.165 0.000 1.136 64 K HN 0.722 nan 8.250 nan 0.000 0.439 65 L N 2.039 123.200 121.223 -0.103 0.000 2.454 65 L HA 0.381 4.719 4.340 -0.002 0.000 0.256 65 L C 0.293 177.132 176.870 -0.051 0.000 1.136 65 L CA -0.814 53.981 54.840 -0.074 0.000 0.804 65 L CB 1.611 43.621 42.059 -0.082 0.000 1.181 65 L HN 0.693 nan 8.230 nan 0.000 0.469 66 S N -0.752 114.927 115.700 -0.035 0.000 2.718 66 S HA 0.318 4.787 4.470 -0.002 0.000 0.294 66 S C -0.238 174.353 174.600 -0.014 0.000 1.157 66 S CA -0.803 57.385 58.200 -0.020 0.000 1.121 66 S CB 1.182 64.377 63.200 -0.009 0.000 1.015 66 S HN 0.824 nan 8.310 nan 0.000 0.479 67 D N 2.012 122.402 120.400 -0.016 0.000 4.541 67 D HA -0.246 4.393 4.640 -0.002 0.000 0.226 67 D C -0.163 176.131 176.300 -0.010 0.000 0.548 67 D CA 2.279 56.272 54.000 -0.012 0.000 1.208 67 D CB -1.610 39.187 40.800 -0.005 0.000 0.737 67 D HN 0.965 nan 8.370 nan 0.000 0.401 68 T N -0.149 114.407 114.554 0.004 0.000 2.983 68 T HA 0.093 4.442 4.350 -0.002 0.000 0.419 68 T C -1.358 173.353 174.700 0.018 0.000 1.428 68 T CA -0.498 61.614 62.100 0.021 0.000 0.974 68 T CB 0.716 69.593 68.868 0.015 0.000 1.621 68 T HN 0.292 nan 8.240 nan 0.000 0.441 69 K N 2.241 122.656 120.400 0.025 0.000 2.270 69 K HA 0.827 5.146 4.320 -0.002 0.000 0.255 69 K C -0.604 175.997 176.600 0.001 0.000 0.936 69 K CA -0.741 55.551 56.287 0.009 0.000 0.809 69 K CB 2.628 35.131 32.500 0.005 0.000 1.131 69 K HN 0.438 nan 8.250 nan 0.000 0.427 70 V N 0.662 120.571 119.914 -0.008 0.000 2.823 70 V HA 0.780 4.899 4.120 -0.002 0.000 0.312 70 V C -0.850 175.229 176.094 -0.025 0.000 1.072 70 V CA -1.074 61.213 62.300 -0.022 0.000 0.937 70 V CB 1.978 33.791 31.823 -0.018 0.000 1.013 70 V HN 0.869 nan 8.190 nan 0.000 0.430 71 A N 2.339 125.137 122.820 -0.036 0.000 2.402 71 A HA 0.947 5.266 4.320 -0.002 0.000 0.291 71 A C -0.470 177.092 177.584 -0.036 0.000 1.051 71 A CA -0.022 51.997 52.037 -0.031 0.000 0.716 71 A CB 1.467 20.449 19.000 -0.030 0.000 1.223 71 A HN 1.493 nan 8.150 nan 0.000 0.425 72 A N 1.861 124.664 122.820 -0.029 0.000 2.350 72 A HA 1.012 5.331 4.320 -0.002 0.000 0.318 72 A C -0.259 177.313 177.584 -0.021 0.000 1.132 72 A CA -0.716 51.303 52.037 -0.031 0.000 0.811 72 A CB 1.371 20.351 19.000 -0.034 0.000 1.313 72 A HN 0.813 nan 8.150 nan 0.000 0.454 73 R N -0.810 119.677 120.500 -0.022 0.000 2.698 73 R HA 0.551 4.890 4.340 -0.002 0.000 0.275 73 R C -1.303 174.990 176.300 -0.011 0.000 1.001 73 R CA -0.324 55.769 56.100 -0.011 0.000 0.896 73 R CB 1.215 31.507 30.300 -0.012 0.000 1.218 73 R HN 0.879 nan 8.270 nan 0.000 0.462 74 c N 3.766 122.368 118.600 0.002 0.000 2.595 74 c HA 0.318 4.887 4.570 -0.002 0.000 0.384 74 c C -1.232 172.859 174.090 0.002 0.000 1.289 74 c CA -1.044 55.288 56.329 0.005 0.000 2.372 74 c CB 1.046 43.573 42.510 0.028 0.000 2.593 74 c HN 0.645 nan 8.230 nan 0.000 0.639 75 P HA -0.036 nan 4.420 nan 0.000 0.301 75 P C 0.586 177.896 177.300 0.015 0.000 1.445 75 P CA 1.427 64.528 63.100 0.002 0.000 0.741 75 P CB -0.452 31.247 31.700 -0.000 0.000 1.426 76 T N -7.323 107.241 114.554 0.017 0.000 3.286 76 T HA 0.109 4.458 4.350 -0.002 0.000 0.271 76 T C 0.996 175.706 174.700 0.017 0.000 0.847 76 T CA -0.275 61.837 62.100 0.021 0.000 0.826 76 T CB -0.490 68.398 68.868 0.032 0.000 1.250 76 T HN -0.143 nan 8.240 nan 0.000 0.686 77 M N 2.713 122.322 119.600 0.015 0.000 2.686 77 M HA 0.420 4.899 4.480 -0.002 0.000 0.216 77 M C 1.521 177.825 176.300 0.006 0.000 1.221 77 M CA 0.414 55.721 55.300 0.012 0.000 0.992 77 M CB -1.663 30.945 32.600 0.014 0.000 1.739 77 M HN 0.688 nan 8.290 nan 0.000 0.461 78 G N 2.202 111.004 108.800 0.004 0.000 2.645 78 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.246 78 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.246 78 G C -2.709 172.188 174.900 -0.005 0.000 1.322 78 G CA -0.919 44.182 45.100 0.000 0.000 0.898 78 G HN 0.333 nan 8.290 nan 0.000 0.573 79 P HA 0.577 nan 4.420 nan 0.000 0.288 79 P C -0.131 177.160 177.300 -0.014 0.000 1.267 79 P CA 0.453 63.545 63.100 -0.013 0.000 0.815 79 P CB 1.454 33.147 31.700 -0.011 0.000 0.989 80 A N 3.157 125.964 122.820 -0.023 0.000 2.371 80 A HA 0.648 4.967 4.320 -0.002 0.000 0.257 80 A C 0.483 178.050 177.584 -0.028 0.000 1.089 80 A CA 0.111 52.133 52.037 -0.025 0.000 0.794 80 A CB -0.154 18.825 19.000 -0.035 0.000 1.029 80 A HN 0.696 nan 8.150 nan 0.000 0.488 81 T N -0.810 113.731 114.554 -0.021 0.000 2.868 81 T HA 0.696 5.045 4.350 -0.002 0.000 0.306 81 T C -0.880 173.809 174.700 -0.018 0.000 1.224 81 T CA -0.651 61.438 62.100 -0.019 0.000 1.012 81 T CB 0.883 69.754 68.868 0.006 0.000 1.221 81 T HN 0.565 nan 8.240 nan 0.000 0.499 82 L N 1.227 122.436 121.223 -0.023 0.000 2.422 82 L HA 0.690 5.028 4.340 -0.002 0.000 0.264 82 L C 1.530 178.398 176.870 -0.003 0.000 0.984 82 L CA -1.278 53.551 54.840 -0.018 0.000 0.819 82 L CB 2.065 44.103 42.059 -0.035 0.000 1.330 82 L HN 0.981 nan 8.230 nan 0.000 0.410 83 A N 1.191 124.017 122.820 0.010 0.000 1.948 83 A HA -0.192 4.127 4.320 -0.002 0.000 0.220 83 A C 1.758 179.355 177.584 0.022 0.000 1.177 83 A CA 1.842 53.895 52.037 0.025 0.000 0.636 83 A CB -0.301 18.710 19.000 0.019 0.000 0.815 83 A HN 0.881 nan 8.150 nan 0.000 0.449 84 E N 0.894 121.094 120.200 0.001 0.000 2.171 84 E HA -0.117 4.232 4.350 -0.002 0.000 0.197 84 E C 0.523 177.101 176.600 -0.036 0.000 0.997 84 E CA 0.892 57.289 56.400 -0.006 0.000 0.810 84 E CB -0.235 29.461 29.700 -0.005 0.000 0.738 84 E HN 0.762 nan 8.360 nan 0.000 0.467 85 E N 0.903 121.050 120.200 -0.088 0.000 2.413 85 E HA -0.047 4.302 4.350 -0.002 0.000 0.263 85 E C -0.431 176.055 176.600 -0.190 0.000 1.015 85 E CA 0.169 56.424 56.400 -0.241 0.000 0.916 85 E CB 0.228 29.715 29.700 -0.356 0.000 0.947 85 E HN 0.257 nan 8.360 nan 0.000 0.440 86 H N 0.617 119.678 119.070 -0.014 0.000 2.933 86 H HA -0.137 4.418 4.556 -0.002 0.000 0.301 86 H C -0.732 174.589 175.328 -0.012 0.000 1.280 86 H CA 0.665 56.704 56.048 -0.014 0.000 1.155 86 H CB -1.710 28.044 29.762 -0.014 0.000 1.379 86 H HN 0.583 nan 8.280 nan 0.000 0.419 87 Q N -0.750 119.086 119.800 0.060 0.000 2.435 87 Q HA 0.571 4.910 4.340 -0.002 0.000 0.282 87 Q C 0.542 176.552 176.000 0.016 0.000 1.020 87 Q CA -0.401 55.424 55.803 0.036 0.000 0.820 87 Q CB 2.713 31.467 28.738 0.027 0.000 1.436 87 Q HN 0.331 nan 8.270 nan 0.000 0.395 88 G N -0.872 107.932 108.800 0.007 0.000 2.507 88 G HA2 0.456 4.415 3.960 -0.002 0.000 0.271 88 G HA3 0.456 4.415 3.960 -0.002 0.000 0.271 88 G C 0.624 175.527 174.900 0.006 0.000 1.189 88 G CA 0.216 45.313 45.100 -0.005 0.000 0.859 88 G HN 0.897 nan 8.290 nan 0.000 0.542 89 G N -0.273 108.533 108.800 0.011 0.000 2.273 89 G HA2 0.058 4.017 3.960 -0.002 0.000 0.280 89 G HA3 0.058 4.017 3.960 -0.002 0.000 0.280 89 G C 0.350 175.273 174.900 0.038 0.000 1.047 89 G CA 1.011 46.136 45.100 0.043 0.000 0.869 89 G HN 1.904 nan 8.290 nan 0.000 0.502 90 T N -3.263 111.308 114.554 0.029 0.000 2.921 90 T HA 0.673 5.022 4.350 -0.002 0.000 0.297 90 T C -0.465 174.265 174.700 0.050 0.000 1.013 90 T CA -0.589 61.532 62.100 0.035 0.000 0.990 90 T CB 2.768 71.648 68.868 0.019 0.000 1.023 90 T HN 0.820 nan 8.240 nan 0.000 0.447 91 V N 2.500 122.472 119.914 0.097 0.000 2.427 91 V HA 0.664 4.782 4.120 -0.002 0.000 0.286 91 V C 0.060 176.318 176.094 0.274 0.000 1.034 91 V CA -0.548 61.858 62.300 0.177 0.000 0.893 91 V CB 1.005 32.935 31.823 0.179 0.000 0.982 91 V HN 1.228 nan 8.190 nan 0.000 0.452 92 c N 4.173 122.848 118.600 0.126 0.000 2.994 92 c HA 0.791 5.359 4.570 -0.002 0.000 0.304 92 c C -0.468 173.324 174.090 -0.496 0.000 1.273 92 c CA -1.068 55.158 56.329 -0.172 0.000 1.537 92 c CB 2.318 44.732 42.510 -0.160 0.000 2.001 92 c HN 0.788 nan 8.230 nan 0.000 0.471 93 K N 1.352 121.246 120.400 -0.843 0.000 2.501 93 K HA 0.543 4.862 4.320 -0.002 0.000 0.252 93 K C -1.289 175.049 176.600 -0.437 0.000 0.934 93 K CA -0.327 55.529 56.287 -0.717 0.000 0.797 93 K CB 1.752 33.553 32.500 -1.165 0.000 1.270 93 K HN 0.830 nan 8.250 nan 0.000 0.431 94 R N 1.838 122.178 120.500 -0.267 0.000 2.637 94 R HA 0.507 4.846 4.340 -0.002 0.000 0.291 94 R C -0.410 175.804 176.300 -0.144 0.000 0.963 94 R CA -0.798 55.191 56.100 -0.184 0.000 0.901 94 R CB 1.590 31.809 30.300 -0.135 0.000 1.160 94 R HN 0.649 nan 8.270 nan 0.000 0.457 95 D N -0.132 120.197 120.400 -0.119 0.000 3.103 95 D HA 0.195 4.834 4.640 -0.002 0.000 0.337 95 D C -1.249 175.007 176.300 -0.074 0.000 1.356 95 D CA -0.371 53.574 54.000 -0.092 0.000 0.951 95 D CB 1.837 42.576 40.800 -0.100 0.000 1.438 95 D HN 0.227 nan 8.370 nan 0.000 0.562 96 Q N 0.139 119.899 119.800 -0.065 0.000 2.372 96 Q HA 0.550 4.889 4.340 -0.002 0.000 0.273 96 Q C -0.889 175.075 176.000 -0.059 0.000 1.078 96 Q CA -0.732 55.038 55.803 -0.056 0.000 0.806 96 Q CB 2.264 30.976 28.738 -0.043 0.000 1.332 96 Q HN 0.515 nan 8.270 nan 0.000 0.435 97 S N 0.267 115.932 115.700 -0.058 0.000 2.632 97 S HA 0.528 4.997 4.470 -0.002 0.000 0.289 97 S C -0.814 173.748 174.600 -0.063 0.000 1.115 97 S CA -0.877 57.286 58.200 -0.060 0.000 0.889 97 S CB 1.928 65.091 63.200 -0.062 0.000 1.116 97 S HN 0.365 nan 8.310 nan 0.000 0.486 98 D N 1.475 121.836 120.400 -0.067 0.000 2.277 98 D HA 0.418 5.057 4.640 -0.002 0.000 0.249 98 D C -0.312 175.902 176.300 -0.143 0.000 1.134 98 D CA -0.176 53.767 54.000 -0.095 0.000 0.863 98 D CB 0.781 41.532 40.800 -0.082 0.000 1.143 98 D HN 0.288 nan 8.370 nan 0.000 0.458 99 R N 1.179 121.563 120.500 -0.194 0.000 2.670 99 R HA 0.782 5.121 4.340 -0.002 0.000 0.289 99 R C 0.314 176.317 176.300 -0.494 0.000 0.965 99 R CA -0.929 55.024 56.100 -0.245 0.000 0.899 99 R CB 2.002 32.218 30.300 -0.141 0.000 1.173 99 R HN 0.585 nan 8.270 nan 0.000 0.456 100 G N 0.065 108.498 108.800 -0.610 0.000 2.793 100 G HA2 0.229 4.188 3.960 -0.002 0.000 0.248 100 G HA3 0.229 4.188 3.960 -0.002 0.000 0.248 100 G C -0.486 174.179 174.900 -0.391 0.000 1.198 100 G CA -0.410 43.944 45.100 -1.244 0.000 0.865 100 G HN 0.425 nan 8.290 nan 0.000 0.534 101 W N 0.837 122.024 121.300 -0.188 0.000 2.523 101 W HA 0.174 4.833 4.660 -0.002 0.000 0.278 101 W C 2.390 178.941 176.519 0.053 0.000 1.236 101 W CA 0.848 58.244 57.345 0.085 0.000 1.306 101 W CB -1.164 28.443 29.460 0.246 0.000 1.101 101 W HN 0.615 nan 8.180 nan 0.000 0.577 102 G N 1.447 110.360 108.800 0.188 0.000 2.501 102 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.220 102 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.220 102 G C 0.677 175.609 174.900 0.052 0.000 1.114 102 G CA 1.291 46.460 45.100 0.116 0.000 0.757 102 G HN 0.427 nan 8.290 nan 0.000 0.559 103 N N -2.605 116.105 118.700 0.017 0.000 2.451 103 N HA 0.177 4.916 4.740 -0.002 0.000 0.271 103 N C 0.163 175.664 175.510 -0.015 0.000 1.410 103 N CA -0.655 52.340 53.050 -0.092 0.000 0.884 103 N CB -0.517 37.899 38.487 -0.119 0.000 1.332 103 N HN 0.492 nan 8.380 nan 0.000 0.498 104 H N -2.242 116.861 119.070 0.055 0.000 2.969 104 H HA -0.152 4.403 4.556 -0.002 0.000 0.269 104 H C -0.908 174.463 175.328 0.071 0.000 1.230 104 H CA 0.156 56.241 56.048 0.062 0.000 1.123 104 H CB -1.844 27.938 29.762 0.033 0.000 1.289 104 H HN 0.432 nan 8.280 nan 0.000 0.364 105 c N 0.262 118.984 118.600 0.203 0.000 2.456 105 c HA 0.426 4.994 4.570 -0.002 0.000 0.325 105 c C 2.219 176.465 174.090 0.261 0.000 1.217 105 c CA 0.099 56.520 56.329 0.153 0.000 1.687 105 c CB 1.135 43.673 42.510 0.046 0.000 2.270 105 c HN 0.680 nan 8.230 nan 0.000 0.499 106 G N 2.437 111.370 108.800 0.220 0.000 2.639 106 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.216 106 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.216 106 G C 0.574 175.714 174.900 0.401 0.000 1.267 106 G CA 0.777 46.053 45.100 0.292 0.000 0.801 106 G HN 0.685 nan 8.290 nan 0.000 0.592 107 L N -0.906 120.461 121.223 0.240 0.000 2.479 107 L HA 0.456 4.795 4.340 -0.002 0.000 0.249 107 L C -0.467 176.502 176.870 0.165 0.000 1.178 107 L CA -0.928 54.045 54.840 0.222 0.000 0.811 107 L CB 0.646 42.786 42.059 0.135 0.000 1.187 107 L HN 0.025 nan 8.230 nan 0.000 0.480 108 F N 0.202 120.071 119.950 -0.135 0.000 2.404 108 F HA 0.682 5.208 4.527 -0.002 0.000 0.354 108 F C 0.636 176.375 175.800 -0.102 0.000 1.122 108 F CA -0.323 57.565 58.000 -0.186 0.000 1.080 108 F CB 1.301 40.131 39.000 -0.283 0.000 1.131 108 F HN 0.451 nan 8.300 nan 0.000 0.471 109 G N 3.054 111.829 108.800 -0.041 0.000 2.315 109 G HA2 0.192 4.151 3.960 -0.002 0.000 0.294 109 G HA3 0.192 4.151 3.960 -0.002 0.000 0.294 109 G C -1.740 173.128 174.900 -0.052 0.000 1.300 109 G CA -1.192 43.896 45.100 -0.020 0.000 0.843 109 G HN 0.135 nan 8.290 nan 0.000 0.527 110 K N 0.171 120.552 120.400 -0.033 0.000 2.368 110 K HA 0.534 4.853 4.320 -0.002 0.000 0.282 110 K C 0.390 176.968 176.600 -0.037 0.000 1.035 110 K CA 0.141 56.405 56.287 -0.038 0.000 0.973 110 K CB 1.089 33.572 32.500 -0.028 0.000 0.957 110 K HN 0.931 nan 8.250 nan 0.000 0.474 111 G N 0.758 109.531 108.800 -0.045 0.000 2.590 111 G HA2 0.183 4.141 3.960 -0.002 0.000 0.310 111 G HA3 0.183 4.141 3.960 -0.002 0.000 0.310 111 G C -0.408 174.468 174.900 -0.041 0.000 1.347 111 G CA -0.492 44.585 45.100 -0.039 0.000 0.963 111 G HN 0.455 nan 8.290 nan 0.000 0.494 112 S N 0.933 116.612 115.700 -0.035 0.000 2.561 112 S HA 0.233 4.702 4.470 -0.002 0.000 0.294 112 S C 0.090 174.660 174.600 -0.049 0.000 1.294 112 S CA 0.088 58.263 58.200 -0.041 0.000 1.055 112 S CB -0.032 63.148 63.200 -0.033 0.000 0.819 112 S HN 0.772 nan 8.310 nan 0.000 0.503 113 I N 4.453 124.985 120.570 -0.063 0.000 2.710 113 I HA 0.622 4.790 4.170 -0.002 0.000 0.290 113 I C -1.520 174.537 176.117 -0.100 0.000 1.318 113 I CA -0.583 60.673 61.300 -0.073 0.000 1.045 113 I CB 1.788 39.744 38.000 -0.073 0.000 1.307 113 I HN 0.549 nan 8.210 nan 0.000 0.424 114 V N 6.890 126.741 119.914 -0.105 0.000 2.888 114 V HA 0.967 5.086 4.120 -0.002 0.000 0.309 114 V C -1.061 174.944 176.094 -0.148 0.000 1.114 114 V CA 0.042 62.252 62.300 -0.150 0.000 0.940 114 V CB 1.970 33.711 31.823 -0.136 0.000 1.021 114 V HN 0.934 nan 8.190 nan 0.000 0.426 115 A N 4.629 127.312 122.820 -0.227 0.000 2.401 115 A HA 0.919 5.238 4.320 -0.002 0.000 0.310 115 A C -0.930 176.561 177.584 -0.154 0.000 1.075 115 A CA -0.424 51.523 52.037 -0.149 0.000 0.746 115 A CB 1.737 20.687 19.000 -0.082 0.000 1.277 115 A HN 1.083 nan 8.150 nan 0.000 0.425 116 c N 0.704 119.314 118.600 0.016 0.000 2.888 116 c HA 0.847 5.416 4.570 -0.002 0.000 0.308 116 c C -0.316 173.853 174.090 0.132 0.000 1.213 116 c CA -0.393 55.986 56.329 0.083 0.000 1.461 116 c CB 1.300 43.814 42.510 0.007 0.000 1.934 116 c HN 1.267 nan 8.230 nan 0.000 0.474 117 V N -0.034 119.971 119.914 0.151 0.000 3.078 117 V HA 0.691 4.810 4.120 -0.002 0.000 0.311 117 V C -1.131 174.991 176.094 0.047 0.000 1.138 117 V CA -0.858 61.486 62.300 0.073 0.000 1.007 117 V CB 1.798 33.637 31.823 0.027 0.000 1.045 117 V HN 0.842 nan 8.190 nan 0.000 0.432 118 K N 1.874 122.287 120.400 0.021 0.000 2.156 118 K HA 0.834 5.153 4.320 -0.002 0.000 0.271 118 K C -0.406 176.197 176.600 0.004 0.000 0.995 118 K CA -0.169 56.129 56.287 0.019 0.000 0.890 118 K CB 1.959 34.469 32.500 0.017 0.000 1.073 118 K HN 1.131 nan 8.250 nan 0.000 0.454 119 A N 1.945 124.773 122.820 0.013 0.000 2.311 119 A HA 0.726 5.045 4.320 -0.002 0.000 0.306 119 A C -0.924 176.670 177.584 0.016 0.000 1.189 119 A CA -0.496 51.531 52.037 -0.016 0.000 0.791 119 A CB 1.188 20.167 19.000 -0.035 0.000 1.172 119 A HN 0.761 nan 8.150 nan 0.000 0.481 120 A N 0.840 123.642 122.820 -0.030 0.000 2.464 120 A HA 0.801 5.120 4.320 -0.002 0.000 0.268 120 A C -0.485 176.990 177.584 -0.182 0.000 1.244 120 A CA -0.511 51.541 52.037 0.024 0.000 0.871 120 A CB 0.726 19.771 19.000 0.074 0.000 1.400 120 A HN 1.355 nan 8.150 nan 0.000 0.455 121 c N -0.167 118.370 118.600 -0.106 0.000 2.382 121 c HA 0.672 5.241 4.570 -0.002 0.000 0.327 121 c C 0.214 174.246 174.090 -0.096 0.000 1.250 121 c CA -0.372 55.815 56.329 -0.237 0.000 1.707 121 c CB 0.441 42.764 42.510 -0.311 0.000 2.272 121 c HN 0.913 nan 8.230 nan 0.000 0.506 122 E N 2.294 122.400 120.200 -0.158 0.000 2.414 122 E HA 0.423 4.772 4.350 -0.002 0.000 0.263 122 E C 0.307 176.897 176.600 -0.018 0.000 1.000 122 E CA 0.348 56.673 56.400 -0.125 0.000 0.914 122 E CB 0.878 30.436 29.700 -0.237 0.000 0.948 122 E HN 0.850 nan 8.360 nan 0.000 0.444 123 A N 4.376 127.201 122.820 0.007 0.000 2.586 123 A HA 0.010 4.328 4.320 -0.002 0.000 0.231 123 A C 0.236 177.857 177.584 0.062 0.000 1.055 123 A CA 0.301 52.366 52.037 0.046 0.000 0.756 123 A CB 0.068 19.091 19.000 0.038 0.000 0.988 123 A HN 0.748 nan 8.150 nan 0.000 0.509 124 K N -0.375 120.075 120.400 0.085 0.000 3.274 124 K HA -0.138 4.181 4.320 -0.002 0.000 0.305 124 K C -0.092 176.573 176.600 0.110 0.000 1.225 124 K CA 1.628 57.973 56.287 0.097 0.000 0.904 124 K CB -1.124 31.425 32.500 0.081 0.000 1.227 124 K HN 0.738 nan 8.250 nan 0.000 0.453 125 K N 1.135 121.599 120.400 0.106 0.000 2.832 125 K HA 0.209 4.528 4.320 -0.002 0.000 0.211 125 K C 0.178 176.851 176.600 0.122 0.000 1.112 125 K CA -0.023 56.329 56.287 0.109 0.000 1.108 125 K CB 0.589 33.145 32.500 0.093 0.000 0.899 125 K HN 0.192 nan 8.250 nan 0.000 0.464 126 K N 0.262 120.767 120.400 0.175 0.000 2.156 126 K HA 0.614 4.933 4.320 -0.002 0.000 0.250 126 K C -0.704 176.059 176.600 0.271 0.000 0.955 126 K CA -0.667 55.767 56.287 0.245 0.000 0.855 126 K CB 1.971 34.650 32.500 0.298 0.000 1.101 126 K HN 0.015 nan 8.250 nan 0.000 0.434 127 A N 1.702 124.724 122.820 0.337 0.000 2.340 127 A HA 0.411 4.729 4.320 -0.002 0.000 0.297 127 A C -0.829 177.027 177.584 0.453 0.000 1.195 127 A CA -0.596 51.674 52.037 0.389 0.000 0.769 127 A CB 0.903 20.135 19.000 0.388 0.000 1.163 127 A HN 0.560 nan 8.150 nan 0.000 0.472 128 T N 1.771 116.570 114.554 0.408 0.000 2.794 128 T HA 0.623 4.972 4.350 -0.002 0.000 0.280 128 T C 0.529 175.439 174.700 0.351 0.000 0.987 128 T CA -0.045 62.260 62.100 0.340 0.000 0.993 128 T CB 1.655 70.669 68.868 0.243 0.000 0.939 128 T HN 0.906 nan 8.240 nan 0.000 0.449 129 G N 1.640 110.577 108.800 0.229 0.000 2.367 129 G HA2 0.585 4.544 3.960 -0.002 0.000 0.314 129 G HA3 0.585 4.544 3.960 -0.002 0.000 0.314 129 G C -1.218 173.542 174.900 -0.232 0.000 1.130 129 G CA -0.399 44.633 45.100 -0.112 0.000 0.864 129 G HN 0.705 nan 8.290 nan 0.000 0.486 130 H N -1.093 117.842 119.070 -0.225 0.000 2.747 130 H HA 0.592 5.147 4.556 -0.001 0.000 0.371 130 H C -0.153 174.981 175.328 -0.323 0.000 1.161 130 H CA -0.615 55.281 56.048 -0.253 0.000 1.167 130 H CB 2.328 31.920 29.762 -0.283 0.000 1.732 130 H HN 0.512 nan 8.280 nan 0.000 0.544 131 V N -0.232 119.566 119.914 -0.193 0.000 2.656 131 V HA 0.488 4.607 4.120 -0.002 0.000 0.307 131 V C -0.839 175.146 176.094 -0.183 0.000 1.051 131 V CA -1.059 61.135 62.300 -0.177 0.000 0.893 131 V CB 1.018 32.780 31.823 -0.102 0.000 0.999 131 V HN 0.568 nan 8.190 nan 0.000 0.426 132 Y N 1.195 121.465 120.300 -0.050 0.000 2.300 132 Y HA 0.500 5.049 4.550 -0.002 0.000 0.328 132 Y C 0.638 176.511 175.900 -0.045 0.000 1.270 132 Y CA -0.051 58.017 58.100 -0.053 0.000 1.352 132 Y CB 0.865 39.305 38.460 -0.033 0.000 1.286 132 Y HN 0.766 nan 8.280 nan 0.000 0.536 133 D N 1.243 121.731 120.400 0.147 0.000 2.460 133 D HA 0.311 4.950 4.640 -0.002 0.000 0.232 133 D C 0.613 176.949 176.300 0.060 0.000 1.079 133 D CA -0.099 53.940 54.000 0.065 0.000 0.864 133 D CB 1.387 42.203 40.800 0.027 0.000 1.048 133 D HN 0.717 nan 8.370 nan 0.000 0.523 134 A N 4.254 127.102 122.820 0.047 0.000 2.009 134 A HA -0.284 4.035 4.320 -0.002 0.000 0.222 134 A C 1.642 179.238 177.584 0.021 0.000 1.175 134 A CA 1.661 53.713 52.037 0.024 0.000 0.651 134 A CB -0.349 18.659 19.000 0.013 0.000 0.815 134 A HN 0.606 nan 8.150 nan 0.000 0.459 135 N N -1.092 117.616 118.700 0.014 0.000 2.461 135 N HA 0.062 4.801 4.740 -0.002 0.000 0.188 135 N C 1.064 176.577 175.510 0.006 0.000 1.134 135 N CA 0.623 53.677 53.050 0.007 0.000 0.878 135 N CB 0.157 38.643 38.487 -0.001 0.000 0.972 135 N HN 0.519 nan 8.380 nan 0.000 0.456 136 K N -0.002 120.402 120.400 0.007 0.000 2.358 136 K HA 0.262 4.581 4.320 -0.002 0.000 0.200 136 K C -0.281 176.295 176.600 -0.040 0.000 1.030 136 K CA -0.076 56.205 56.287 -0.010 0.000 1.097 136 K CB 0.873 33.373 32.500 -0.001 0.000 0.862 136 K HN 0.137 nan 8.250 nan 0.000 0.534 137 I N 2.340 122.893 120.570 -0.029 0.000 2.396 137 I HA 0.033 4.202 4.170 -0.002 0.000 0.289 137 I C -0.054 175.990 176.117 -0.122 0.000 1.056 137 I CA -0.483 60.742 61.300 -0.127 0.000 1.365 137 I CB 1.095 39.017 38.000 -0.129 0.000 1.407 137 I HN -0.254 nan 8.210 nan 0.000 0.509 138 V N 7.738 127.402 119.914 -0.417 0.000 2.509 138 V HA 0.171 4.290 4.120 -0.002 0.000 0.284 138 V C -0.725 175.105 176.094 -0.441 0.000 1.047 138 V CA -0.384 61.681 62.300 -0.391 0.000 0.952 138 V CB 0.914 32.332 31.823 -0.676 0.000 0.988 138 V HN 0.370 nan 8.190 nan 0.000 0.469 139 Y N 1.739 121.927 120.300 -0.187 0.000 2.388 139 Y HA 0.414 4.963 4.550 -0.002 0.000 0.328 139 Y C 0.658 176.558 175.900 0.000 0.000 0.963 139 Y CA -0.724 57.329 58.100 -0.077 0.000 1.240 139 Y CB 1.644 40.093 38.460 -0.019 0.000 1.118 139 Y HN 0.526 nan 8.280 nan 0.000 0.484 140 T N 4.286 118.888 114.554 0.080 0.000 2.727 140 T HA 0.442 4.790 4.350 -0.002 0.000 0.298 140 T C -0.128 174.574 174.700 0.003 0.000 0.942 140 T CA -0.433 61.695 62.100 0.046 0.000 0.997 140 T CB 0.207 69.107 68.868 0.054 0.000 0.917 140 T HN 0.236 nan 8.240 nan 0.000 0.487 141 V N 5.176 125.091 119.914 0.002 0.000 2.472 141 V HA 0.465 4.584 4.120 -0.002 0.000 0.290 141 V C 0.196 176.100 176.094 -0.317 0.000 1.037 141 V CA -0.788 61.438 62.300 -0.123 0.000 0.908 141 V CB 1.570 33.431 31.823 0.063 0.000 0.985 141 V HN 0.715 nan 8.190 nan 0.000 0.454 142 K N 2.942 122.907 120.400 -0.724 0.000 2.259 142 K HA 0.806 5.125 4.320 -0.002 0.000 0.249 142 K C -1.552 174.568 176.600 -0.800 0.000 0.942 142 K CA -0.759 54.999 56.287 -0.881 0.000 0.816 142 K CB 2.582 34.242 32.500 -1.401 0.000 1.155 142 K HN 0.424 nan 8.250 nan 0.000 0.428 143 V N 1.745 121.424 119.914 -0.391 0.000 2.531 143 V HA 0.389 4.508 4.120 -0.002 0.000 0.301 143 V C -0.671 175.425 176.094 0.003 0.000 1.034 143 V CA -0.729 61.484 62.300 -0.145 0.000 0.865 143 V CB 1.586 33.346 31.823 -0.105 0.000 0.995 143 V HN 0.827 nan 8.190 nan 0.000 0.424 144 E N 5.511 125.817 120.200 0.177 0.000 2.308 144 E HA 0.528 4.877 4.350 -0.002 0.000 0.275 144 E C -2.905 173.801 176.600 0.177 0.000 0.890 144 E CA -2.068 54.459 56.400 0.212 0.000 0.754 144 E CB 3.368 33.294 29.700 0.376 0.000 1.207 144 E HN 0.394 nan 8.360 nan 0.000 0.426 145 P HA -0.021 nan 4.420 nan 0.000 0.271 145 P C -1.273 176.165 177.300 0.230 0.000 1.244 145 P CA 0.529 63.719 63.100 0.149 0.000 0.793 145 P CB 0.247 32.023 31.700 0.127 0.000 0.984 146 H N -1.231 117.872 119.070 0.056 0.000 4.237 146 H HA -0.149 4.406 4.556 -0.002 0.000 0.290 146 H C -0.616 174.729 175.328 0.028 0.000 0.689 146 H CA 0.699 56.772 56.048 0.041 0.000 0.817 146 H CB -1.122 28.659 29.762 0.033 0.000 1.217 146 H HN 0.543 nan 8.280 nan 0.000 0.320 161 K N 2.131 122.513 120.400 -0.029 0.000 2.443 161 K HA 0.720 5.039 4.320 -0.002 0.000 0.251 161 K C -0.950 175.585 176.600 -0.107 0.000 0.972 161 K CA -1.199 55.055 56.287 -0.055 0.000 0.833 161 K CB 2.608 35.081 32.500 -0.046 0.000 1.317 161 K HN 0.521 nan 8.250 nan 0.000 0.441 162 T N 0.691 115.185 114.554 -0.100 0.000 2.876 162 T HA 0.657 5.005 4.350 -0.002 0.000 0.289 162 T C -1.452 173.166 174.700 -0.136 0.000 1.014 162 T CA -0.710 61.312 62.100 -0.129 0.000 0.986 162 T CB 1.666 70.475 68.868 -0.099 0.000 1.021 162 T HN 0.667 nan 8.240 nan 0.000 0.458 163 A N 2.058 124.780 122.820 -0.164 0.000 2.408 163 A HA 0.755 5.074 4.320 -0.002 0.000 0.295 163 A C -0.465 176.887 177.584 -0.387 0.000 1.040 163 A CA -0.716 51.151 52.037 -0.283 0.000 0.707 163 A CB 1.393 20.252 19.000 -0.235 0.000 1.235 163 A HN 0.654 nan 8.150 nan 0.000 0.418 164 S N 1.018 116.410 115.700 -0.514 0.000 2.509 164 S HA 0.875 5.344 4.470 -0.002 0.000 0.297 164 S C -0.933 173.263 174.600 -0.674 0.000 1.118 164 S CA -0.174 57.790 58.200 -0.394 0.000 1.074 164 S CB 0.620 63.700 63.200 -0.199 0.000 1.038 164 S HN 0.479 nan 8.310 nan 0.000 0.498 165 F N 0.605 120.539 119.950 -0.027 0.000 2.620 165 F HA 0.743 5.269 4.527 -0.002 0.000 0.320 165 F C 0.726 176.513 175.800 -0.022 0.000 1.069 165 F CA -0.652 57.319 58.000 -0.048 0.000 0.953 165 F CB 2.214 41.158 39.000 -0.093 0.000 1.322 165 F HN 0.643 nan 8.300 nan 0.000 0.479 166 T N -2.790 111.846 114.554 0.138 0.000 2.754 166 T HA 0.479 4.828 4.350 -0.002 0.000 0.296 166 T C 0.533 175.219 174.700 -0.022 0.000 1.205 166 T CA -0.719 61.415 62.100 0.057 0.000 1.009 166 T CB 0.942 69.828 68.868 0.030 0.000 1.368 166 T HN 0.490 nan 8.240 nan 0.000 0.509 167 I N 0.734 121.276 120.570 -0.046 0.000 2.454 167 I HA -0.138 4.030 4.170 -0.002 0.000 0.254 167 I C 2.346 178.439 176.117 -0.039 0.000 1.156 167 I CA 1.308 62.565 61.300 -0.071 0.000 1.433 167 I CB -0.285 37.682 38.000 -0.055 0.000 1.082 167 I HN 0.641 nan 8.210 nan 0.000 0.432 168 S N -1.132 114.558 115.700 -0.017 0.000 2.470 168 S HA 0.021 4.490 4.470 -0.002 0.000 0.222 168 S C 1.160 175.763 174.600 0.004 0.000 1.024 168 S CA 0.090 58.284 58.200 -0.010 0.000 0.931 168 S CB 0.181 63.375 63.200 -0.010 0.000 0.791 168 S HN 0.281 nan 8.310 nan 0.000 0.513 169 S N 1.421 117.133 115.700 0.020 0.000 2.488 169 S HA 0.328 4.797 4.470 -0.002 0.000 0.310 169 S C 0.384 175.076 174.600 0.154 0.000 1.093 169 S CA -0.610 57.615 58.200 0.043 0.000 1.129 169 S CB 0.611 63.808 63.200 -0.006 0.000 0.989 169 S HN 0.435 nan 8.310 nan 0.000 0.479 170 E N 2.909 123.195 120.200 0.143 0.000 2.434 170 E HA 0.212 4.561 4.350 -0.002 0.000 0.207 170 E C 0.112 176.849 176.600 0.228 0.000 0.929 170 E CA 0.007 56.511 56.400 0.174 0.000 1.001 170 E CB 0.301 30.008 29.700 0.013 0.000 1.016 170 E HN 0.283 nan 8.360 nan 0.000 0.502 171 K N 0.959 121.465 120.400 0.176 0.000 2.207 171 K HA 0.389 4.708 4.320 -0.002 0.000 0.255 171 K C -1.201 175.486 176.600 0.144 0.000 0.941 171 K CA -0.188 56.188 56.287 0.149 0.000 0.825 171 K CB 1.848 34.386 32.500 0.062 0.000 1.119 171 K HN -0.025 nan 8.250 nan 0.000 0.430 172 T N 2.535 117.180 114.554 0.151 0.000 2.840 172 T HA 0.487 4.836 4.350 -0.002 0.000 0.317 172 T C -0.862 173.871 174.700 0.055 0.000 1.401 172 T CA -0.714 61.426 62.100 0.067 0.000 1.028 172 T CB 1.177 70.052 68.868 0.011 0.000 1.317 172 T HN 0.298 nan 8.240 nan 0.000 0.495 173 I N 2.363 122.944 120.570 0.018 0.000 2.436 173 I HA 0.513 4.682 4.170 -0.002 0.000 0.289 173 I C -0.658 175.462 176.117 0.004 0.000 1.010 173 I CA -0.709 60.600 61.300 0.016 0.000 1.098 173 I CB 1.486 39.492 38.000 0.010 0.000 1.266 173 I HN 0.477 nan 8.210 nan 0.000 0.434 174 L N 4.654 125.882 121.223 0.009 0.000 2.354 174 L HA 0.507 4.846 4.340 -0.002 0.000 0.269 174 L C -0.026 176.849 176.870 0.009 0.000 1.005 174 L CA -0.515 54.325 54.840 -0.001 0.000 0.819 174 L CB 2.487 44.542 42.059 -0.008 0.000 1.311 174 L HN 0.502 nan 8.230 nan 0.000 0.423 175 T N 3.076 117.635 114.554 0.009 0.000 2.853 175 T HA 0.273 4.622 4.350 -0.002 0.000 0.317 175 T C 0.378 175.097 174.700 0.032 0.000 1.059 175 T CA -0.106 62.009 62.100 0.024 0.000 0.954 175 T CB 0.492 69.371 68.868 0.018 0.000 0.994 175 T HN 0.493 nan 8.240 nan 0.000 0.479 176 M N 3.354 122.987 119.600 0.055 0.000 2.853 176 M HA 0.282 4.761 4.480 -0.002 0.000 0.274 176 M C 1.357 177.739 176.300 0.137 0.000 1.289 176 M CA 0.082 55.425 55.300 0.073 0.000 1.031 176 M CB -0.885 31.737 32.600 0.035 0.000 1.352 176 M HN 0.933 nan 8.290 nan 0.000 0.485 177 G N 1.007 109.862 108.800 0.092 0.000 2.672 177 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.332 177 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.332 177 G C 0.675 175.628 174.900 0.088 0.000 1.213 177 G CA 0.586 45.734 45.100 0.081 0.000 0.980 177 G HN 0.520 nan 8.290 nan 0.000 0.548 178 E N -0.166 120.084 120.200 0.082 0.000 2.208 178 E HA -0.203 4.146 4.350 -0.002 0.000 0.202 178 E C 2.189 178.725 176.600 -0.107 0.000 1.014 178 E CA 2.181 58.566 56.400 -0.026 0.000 0.819 178 E CB -0.244 29.409 29.700 -0.080 0.000 0.735 178 E HN 0.710 nan 8.360 nan 0.000 0.469 179 Y N -0.471 119.827 120.300 -0.002 0.000 2.523 179 Y HA 0.177 4.726 4.550 -0.002 0.000 0.279 179 Y C 1.711 177.608 175.900 -0.005 0.000 1.139 179 Y CA 0.585 58.681 58.100 -0.007 0.000 1.296 179 Y CB 0.227 38.680 38.460 -0.011 0.000 1.045 179 Y HN 0.121 nan 8.280 nan 0.000 0.538 180 G N 0.207 109.082 108.800 0.127 0.000 2.542 180 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.235 180 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.235 180 G C -1.120 173.823 174.900 0.072 0.000 1.286 180 G CA -0.425 44.719 45.100 0.073 0.000 0.904 180 G HN 0.105 nan 8.290 nan 0.000 0.577 181 D N 1.272 121.702 120.400 0.049 0.000 2.316 181 D HA 0.451 5.090 4.640 -0.002 0.000 0.245 181 D C 0.665 176.990 176.300 0.041 0.000 1.171 181 D CA 0.635 54.658 54.000 0.038 0.000 0.856 181 D CB 1.343 42.158 40.800 0.025 0.000 1.090 181 D HN 1.164 nan 8.370 nan 0.000 0.476 182 V N 0.268 120.203 119.914 0.036 0.000 2.495 182 V HA 0.603 4.722 4.120 -0.002 0.000 0.298 182 V C 0.177 176.285 176.094 0.023 0.000 1.031 182 V CA -0.986 61.332 62.300 0.029 0.000 0.871 182 V CB 1.599 33.433 31.823 0.018 0.000 0.988 182 V HN 0.443 nan 8.190 nan 0.000 0.432 183 S N 5.854 121.567 115.700 0.023 0.000 2.545 183 S HA 0.680 5.149 4.470 -0.002 0.000 0.275 183 S C -0.502 174.115 174.600 0.028 0.000 1.299 183 S CA -0.602 57.614 58.200 0.027 0.000 1.048 183 S CB 0.891 64.105 63.200 0.023 0.000 0.938 183 S HN 0.867 nan 8.310 nan 0.000 0.496 184 L N 3.695 124.952 121.223 0.057 0.000 2.325 184 L HA 0.539 4.878 4.340 -0.002 0.000 0.281 184 L C -0.828 176.076 176.870 0.055 0.000 1.004 184 L CA -0.632 54.246 54.840 0.064 0.000 0.823 184 L CB 1.569 43.733 42.059 0.175 0.000 1.236 184 L HN 0.704 nan 8.230 nan 0.000 0.415 185 L N 4.477 125.663 121.223 -0.061 0.000 2.345 185 L HA 0.474 4.813 4.340 -0.002 0.000 0.274 185 L C -1.257 175.446 176.870 -0.278 0.000 0.999 185 L CA -0.282 54.495 54.840 -0.105 0.000 0.849 185 L CB 1.137 43.160 42.059 -0.060 0.000 1.220 185 L HN 0.666 nan 8.230 nan 0.000 0.422 186 c N 4.131 122.404 118.600 -0.544 0.000 2.281 186 c HA 0.425 4.994 4.570 -0.002 0.000 0.323 186 c C 0.416 174.217 174.090 -0.483 0.000 1.270 186 c CA -0.805 55.101 56.329 -0.705 0.000 1.559 186 c CB 1.107 42.731 42.510 -1.477 0.000 2.239 186 c HN 0.742 nan 8.230 nan 0.000 0.488 187 R N 2.765 123.064 120.500 -0.336 0.000 2.216 187 R HA 0.488 4.827 4.340 -0.002 0.000 0.332 187 R C -0.467 175.607 176.300 -0.376 0.000 1.056 187 R CA -0.137 55.795 56.100 -0.279 0.000 0.901 187 R CB 0.531 30.716 30.300 -0.192 0.000 1.039 187 R HN 0.659 nan 8.270 nan 0.000 0.456 188 V N 3.260 122.905 119.914 -0.448 0.000 2.881 188 V HA 0.509 4.628 4.120 -0.002 0.000 0.303 188 V C -0.064 175.663 176.094 -0.612 0.000 1.070 188 V CA 0.206 62.067 62.300 -0.732 0.000 1.074 188 V CB 1.489 32.764 31.823 -0.913 0.000 1.012 188 V HN 0.947 nan 8.190 nan 0.000 0.482 189 A N 3.352 125.766 122.820 -0.676 0.000 2.509 189 A HA 0.567 4.886 4.320 -0.002 0.000 0.282 189 A C -0.386 177.106 177.584 -0.154 0.000 1.054 189 A CA -0.343 51.450 52.037 -0.407 0.000 0.820 189 A CB 1.507 20.167 19.000 -0.567 0.000 1.333 189 A HN 0.747 nan 8.150 nan 0.000 0.409 190 S N 1.251 116.944 115.700 -0.012 0.000 2.564 190 S HA 0.452 4.920 4.470 -0.002 0.000 0.278 190 S C 1.299 175.922 174.600 0.038 0.000 1.333 190 S CA 0.494 58.736 58.200 0.070 0.000 1.048 190 S CB 0.773 63.988 63.200 0.025 0.000 0.900 190 S HN 1.531 nan 8.310 nan 0.000 0.505 191 G N 3.003 111.833 108.800 0.051 0.000 3.189 191 G HA2 0.360 4.319 3.960 -0.002 0.000 0.225 191 G HA3 0.360 4.319 3.960 -0.002 0.000 0.225 191 G C -0.357 174.571 174.900 0.047 0.000 1.159 191 G CA -0.095 45.047 45.100 0.069 0.000 0.763 191 G HN 0.609 nan 8.290 nan 0.000 0.549 192 V N 0.351 120.273 119.914 0.013 0.000 2.656 192 V HA 0.266 4.385 4.120 -0.002 0.000 0.307 192 V C -0.950 175.144 176.094 -0.000 0.000 1.051 192 V CA -1.240 61.065 62.300 0.008 0.000 0.893 192 V CB 2.209 34.015 31.823 -0.029 0.000 0.999 192 V HN 0.064 nan 8.190 nan 0.000 0.426 193 D N 3.733 124.140 120.400 0.013 0.000 2.441 193 D HA 0.160 4.799 4.640 -0.002 0.000 0.243 193 D C 1.192 177.491 176.300 -0.001 0.000 1.257 193 D CA 0.202 54.206 54.000 0.006 0.000 1.027 193 D CB 0.599 41.406 40.800 0.011 0.000 1.084 193 D HN 0.509 nan 8.370 nan 0.000 0.514 194 L N 2.517 123.741 121.223 0.000 0.000 2.081 194 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 194 L C 2.518 179.414 176.870 0.045 0.000 1.080 194 L CA 1.402 56.261 54.840 0.032 0.000 0.754 194 L CB -0.423 41.642 42.059 0.010 0.000 0.893 194 L HN 0.355 nan 8.230 nan 0.000 0.433 195 A N -0.716 122.116 122.820 0.019 0.000 1.940 195 A HA -0.187 4.131 4.320 -0.002 0.000 0.219 195 A C 2.041 179.620 177.584 -0.008 0.000 1.176 195 A CA 1.342 53.389 52.037 0.016 0.000 0.631 195 A CB -0.267 18.744 19.000 0.017 0.000 0.814 195 A HN 0.455 nan 8.150 nan 0.000 0.446 196 Q N 0.067 119.831 119.800 -0.059 0.000 2.280 196 Q HA 0.113 4.451 4.340 -0.002 0.000 0.202 196 Q C -0.466 175.369 176.000 -0.275 0.000 0.903 196 Q CA 0.302 55.981 55.803 -0.206 0.000 0.948 196 Q CB 0.115 28.662 28.738 -0.319 0.000 1.058 196 Q HN 0.486 nan 8.270 nan 0.000 0.493 197 T N 0.411 114.917 114.554 -0.080 0.000 2.888 197 T HA 0.599 4.948 4.350 -0.002 0.000 0.284 197 T C -0.455 174.257 174.700 0.020 0.000 1.017 197 T CA -0.426 61.672 62.100 -0.004 0.000 1.022 197 T CB 2.184 71.116 68.868 0.106 0.000 1.013 197 T HN -0.199 nan 8.240 nan 0.000 0.465 198 V N 3.558 123.479 119.914 0.011 0.000 2.808 198 V HA 0.418 4.537 4.120 -0.002 0.000 0.308 198 V C -0.947 175.126 176.094 -0.035 0.000 1.099 198 V CA -0.970 61.269 62.300 -0.101 0.000 0.920 198 V CB 2.141 33.792 31.823 -0.288 0.000 1.014 198 V HN 0.735 nan 8.190 nan 0.000 0.425 199 I N 4.958 125.493 120.570 -0.058 0.000 2.297 199 I HA 0.319 4.488 4.170 -0.002 0.000 0.291 199 I C -0.210 176.001 176.117 0.156 0.000 1.033 199 I CA -0.346 60.994 61.300 0.066 0.000 1.253 199 I CB 1.150 39.175 38.000 0.041 0.000 1.396 199 I HN 0.425 nan 8.210 nan 0.000 0.476 200 L N 7.601 128.986 121.223 0.269 0.000 2.290 200 L HA 0.378 4.717 4.340 -0.002 0.000 0.284 200 L C 0.005 177.161 176.870 0.477 0.000 1.078 200 L CA 0.398 55.489 54.840 0.418 0.000 0.815 200 L CB 0.637 43.017 42.059 0.534 0.000 1.162 200 L HN 0.609 nan 8.230 nan 0.000 0.435 201 E N 4.054 124.521 120.200 0.445 0.000 2.293 201 E HA 0.527 4.876 4.350 -0.002 0.000 0.270 201 E C -1.435 175.388 176.600 0.372 0.000 0.879 201 E CA -0.693 55.923 56.400 0.361 0.000 0.756 201 E CB 1.526 31.389 29.700 0.271 0.000 1.208 201 E HN 0.607 nan 8.360 nan 0.000 0.428 202 L N 1.891 123.313 121.223 0.332 0.000 2.335 202 L HA 0.464 4.803 4.340 -0.002 0.000 0.268 202 L C 0.350 177.341 176.870 0.200 0.000 1.016 202 L CA -1.030 53.983 54.840 0.288 0.000 0.805 202 L CB 1.031 43.281 42.059 0.317 0.000 1.311 202 L HN 0.525 nan 8.230 nan 0.000 0.456 211 T N -2.018 112.214 114.554 -0.536 0.000 3.058 211 T HA 0.677 5.026 4.350 -0.002 0.000 0.278 211 T C 0.279 174.671 174.700 -0.514 0.000 0.974 211 T CA 0.443 62.314 62.100 -0.381 0.000 0.893 211 T CB 0.407 69.203 68.868 -0.120 0.000 1.138 211 T HN 0.662 nan 8.240 nan 0.000 0.529 212 A N 0.557 122.815 122.820 -0.936 0.000 2.488 212 A HA 0.677 4.995 4.320 -0.002 0.000 0.298 212 A C -1.585 175.591 177.584 -0.680 0.000 1.044 212 A CA -0.978 50.758 52.037 -0.501 0.000 0.693 212 A CB 1.505 20.319 19.000 -0.310 0.000 1.272 212 A HN 0.406 nan 8.150 nan 0.000 0.402 213 W N 0.384 121.686 121.300 0.004 0.000 2.962 213 W HA 0.479 5.137 4.660 -0.003 0.000 0.341 213 W C -0.278 176.252 176.519 0.017 0.000 1.155 213 W CA -0.525 56.816 57.345 -0.007 0.000 1.165 213 W CB 2.117 31.581 29.460 0.008 0.000 1.435 213 W HN 0.794 nan 8.180 nan 0.000 0.546 214 Q N 2.357 122.301 119.800 0.240 0.000 2.398 214 Q HA 0.385 4.724 4.340 -0.002 0.000 0.251 214 Q C -0.417 175.678 176.000 0.158 0.000 0.999 214 Q CA -0.186 55.723 55.803 0.178 0.000 0.874 214 Q CB 1.259 30.085 28.738 0.146 0.000 1.215 214 Q HN 0.400 nan 8.270 nan 0.000 0.470 215 V N 0.106 120.115 119.914 0.159 0.000 3.103 215 V HA 0.493 4.612 4.120 -0.002 0.000 0.318 215 V C -0.454 175.751 176.094 0.185 0.000 1.114 215 V CA -0.999 61.379 62.300 0.130 0.000 1.020 215 V CB 1.745 33.691 31.823 0.205 0.000 1.085 215 V HN 0.743 nan 8.190 nan 0.000 0.446 216 H N 1.448 120.611 119.070 0.154 0.000 2.646 216 H HA 0.343 4.898 4.556 -0.002 0.000 0.325 216 H C 1.234 176.740 175.328 0.297 0.000 1.075 216 H CA 0.826 56.991 56.048 0.195 0.000 1.421 216 H CB 1.371 31.230 29.762 0.162 0.000 1.461 216 H HN 0.907 nan 8.280 nan 0.000 0.525 217 R N 3.018 123.633 120.500 0.192 0.000 2.112 217 R HA -0.173 4.165 4.340 -0.002 0.000 0.242 217 R C 0.877 177.447 176.300 0.450 0.000 1.137 217 R CA 2.244 58.518 56.100 0.289 0.000 0.944 217 R CB 0.065 30.442 30.300 0.129 0.000 0.857 217 R HN 0.667 nan 8.270 nan 0.000 0.435 218 D N -0.967 119.781 120.400 0.581 0.000 2.218 218 D HA -0.200 4.439 4.640 -0.002 0.000 0.204 218 D C 1.406 177.879 176.300 0.287 0.000 0.976 218 D CA 1.019 55.222 54.000 0.338 0.000 0.853 218 D CB -0.295 40.627 40.800 0.204 0.000 0.939 218 D HN 0.455 nan 8.370 nan 0.000 0.481 219 W N 0.307 121.727 121.300 0.200 0.000 2.443 219 W HA -0.070 4.589 4.660 -0.002 0.000 0.296 219 W C 2.013 178.611 176.519 0.131 0.000 1.202 219 W CA 0.396 57.810 57.345 0.115 0.000 1.312 219 W CB -0.516 29.019 29.460 0.125 0.000 1.120 219 W HN -0.127 nan 8.180 nan 0.000 0.536 220 F N 1.750 121.860 119.950 0.266 0.000 2.102 220 F HA -0.170 4.355 4.527 -0.003 0.000 0.298 220 F C 1.917 177.725 175.800 0.012 0.000 1.105 220 F CA 2.553 60.620 58.000 0.111 0.000 1.239 220 F CB -0.942 38.238 39.000 0.300 0.000 0.991 220 F HN -0.127 nan 8.300 nan 0.000 0.474 221 N N -0.298 118.481 118.700 0.132 0.000 2.289 221 N HA -0.175 4.564 4.740 -0.002 0.000 0.184 221 N C 0.648 176.055 175.510 -0.172 0.000 1.016 221 N CA 1.114 54.152 53.050 -0.019 0.000 0.872 221 N CB -0.119 38.407 38.487 0.065 0.000 0.973 221 N HN 0.258 nan 8.380 nan 0.000 0.433 222 D N 0.527 120.794 120.400 -0.222 0.000 2.339 222 D HA 0.087 4.726 4.640 -0.002 0.000 0.217 222 D C 0.069 176.118 176.300 -0.419 0.000 1.050 222 D CA 0.066 53.907 54.000 -0.264 0.000 0.856 222 D CB 0.128 40.813 40.800 -0.192 0.000 0.922 222 D HN 0.232 nan 8.370 nan 0.000 0.518 223 L N 1.168 121.992 121.223 -0.665 0.000 2.540 223 L HA 0.033 4.372 4.340 -0.002 0.000 0.276 223 L C 0.939 177.484 176.870 -0.542 0.000 1.212 223 L CA -0.254 54.085 54.840 -0.834 0.000 0.893 223 L CB 0.444 41.658 42.059 -1.409 0.000 1.138 223 L HN -0.062 nan 8.230 nan 0.000 0.491 224 A N 7.035 129.631 122.820 -0.374 0.000 3.091 224 A HA 0.558 4.877 4.320 -0.002 0.000 0.264 224 A C -0.142 177.365 177.584 -0.128 0.000 1.673 224 A CA -0.159 51.767 52.037 -0.185 0.000 1.362 224 A CB -0.569 18.347 19.000 -0.140 0.000 1.137 224 A HN 0.615 nan 8.150 nan 0.000 0.617 225 L N 0.177 121.359 121.223 -0.068 0.000 2.327 225 L HA 0.487 4.826 4.340 -0.002 0.000 0.258 225 L C -2.636 174.440 176.870 0.343 0.000 1.024 225 L CA -2.650 52.230 54.840 0.067 0.000 0.825 225 L CB 2.645 44.696 42.059 -0.014 0.000 1.386 225 L HN 0.112 nan 8.230 nan 0.000 0.417 226 P HA 0.060 nan 4.420 nan 0.000 0.272 226 P C -1.447 176.210 177.300 0.594 0.000 1.223 226 P CA -0.025 63.242 63.100 0.278 0.000 0.784 226 P CB 0.390 32.095 31.700 0.009 0.000 0.923 227 W N 1.191 122.753 121.300 0.437 0.000 3.042 227 W HA 0.685 5.342 4.660 -0.004 0.000 0.342 227 W C -1.497 175.065 176.519 0.072 0.000 1.240 227 W CA -0.970 56.559 57.345 0.306 0.000 1.166 227 W CB 1.129 30.509 29.460 -0.132 0.000 1.469 227 W HN 0.470 nan 8.180 nan 0.000 0.579 228 K N 0.121 120.511 120.400 -0.017 0.000 2.711 228 K HA 0.416 4.734 4.320 -0.002 0.000 0.294 228 K C -1.955 174.608 176.600 -0.062 0.000 1.037 228 K CA -0.861 55.197 56.287 -0.381 0.000 0.858 228 K CB 2.006 33.981 32.500 -0.875 0.000 1.521 228 K HN 0.668 nan 8.250 nan 0.000 0.386 229 H N 0.245 119.234 119.070 -0.136 0.000 2.496 229 H HA 0.123 4.676 4.556 -0.004 0.000 0.342 229 H C -0.368 174.867 175.328 -0.156 0.000 1.170 229 H CA -0.897 55.102 56.048 -0.083 0.000 1.274 229 H CB 1.632 31.378 29.762 -0.028 0.000 1.538 229 H HN 0.703 nan 8.280 nan 0.000 0.542 230 E N 0.885 121.090 120.200 0.009 0.000 2.415 230 E HA 0.164 4.513 4.350 -0.002 0.000 0.262 230 E C 0.686 177.260 176.600 -0.043 0.000 1.038 230 E CA 0.367 56.739 56.400 -0.047 0.000 0.921 230 E CB 0.633 30.307 29.700 -0.044 0.000 0.950 230 E HN 0.885 nan 8.360 nan 0.000 0.438 231 G N 2.193 110.956 108.800 -0.063 0.000 2.358 231 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.224 231 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.224 231 G C 0.439 175.288 174.900 -0.085 0.000 1.073 231 G CA -0.010 45.058 45.100 -0.054 0.000 0.635 231 G HN 1.142 nan 8.290 nan 0.000 0.509 232 A N 0.946 123.691 122.820 -0.124 0.000 2.462 232 A HA 0.546 4.865 4.320 -0.002 0.000 0.243 232 A C 1.565 179.009 177.584 -0.233 0.000 1.076 232 A CA 1.318 53.245 52.037 -0.184 0.000 0.773 232 A CB 0.435 19.282 19.000 -0.255 0.000 1.010 232 A HN 0.931 nan 8.150 nan 0.000 0.493 233 Q N 1.946 121.632 119.800 -0.191 0.000 2.226 233 Q HA 0.026 4.365 4.340 -0.002 0.000 0.199 233 Q C -0.155 175.722 176.000 -0.204 0.000 0.945 233 Q CA 0.906 56.614 55.803 -0.157 0.000 0.861 233 Q CB -0.371 28.319 28.738 -0.081 0.000 0.953 233 Q HN 0.714 nan 8.270 nan 0.000 0.490 234 N N 0.016 118.585 118.700 -0.218 0.000 2.476 234 N HA 0.279 5.018 4.740 -0.002 0.000 0.276 234 N C -0.951 174.341 175.510 -0.363 0.000 1.204 234 N CA -0.360 52.590 53.050 -0.165 0.000 0.974 234 N CB 0.487 38.928 38.487 -0.077 0.000 1.204 234 N HN 0.123 nan 8.380 nan 0.000 0.543 235 W N 0.018 121.220 121.300 -0.163 0.000 2.516 235 W HA 0.406 5.067 4.660 0.003 0.000 0.343 235 W C 0.283 176.595 176.519 -0.345 0.000 1.094 235 W CA -0.603 56.596 57.345 -0.243 0.000 1.250 235 W CB 0.642 30.009 29.460 -0.156 0.000 1.308 235 W HN 0.171 nan 8.180 nan 0.000 0.588 236 N N 1.513 119.988 118.700 -0.375 0.000 2.487 236 N HA 0.137 4.876 4.740 -0.002 0.000 0.292 236 N C -0.463 174.875 175.510 -0.286 0.000 1.108 236 N CA -0.500 52.220 53.050 -0.550 0.000 0.956 236 N CB 0.926 38.626 38.487 -1.311 0.000 1.176 236 N HN 0.510 nan 8.380 nan 0.000 0.484 237 N N -0.302 118.334 118.700 -0.107 0.000 2.727 237 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 237 N C 0.626 176.158 175.510 0.035 0.000 1.048 237 N CA 0.704 53.769 53.050 0.025 0.000 0.714 237 N CB -1.055 37.519 38.487 0.145 0.000 0.959 237 N HN 0.719 nan 8.380 nan 0.000 0.544 238 A N 0.765 123.595 122.820 0.017 0.000 2.076 238 A HA -0.222 4.097 4.320 -0.002 0.000 0.220 238 A C 2.034 179.614 177.584 -0.006 0.000 1.160 238 A CA 1.655 53.694 52.037 0.004 0.000 0.653 238 A CB -0.236 18.772 19.000 0.013 0.000 0.801 238 A HN 0.584 nan 8.150 nan 0.000 0.455 239 E N 0.735 120.948 120.200 0.021 0.000 2.515 239 E HA -0.161 4.188 4.350 -0.002 0.000 0.201 239 E C 1.365 177.973 176.600 0.013 0.000 1.071 239 E CA 0.609 57.024 56.400 0.025 0.000 0.880 239 E CB -0.528 29.212 29.700 0.066 0.000 0.828 239 E HN 0.679 nan 8.360 nan 0.000 0.540 240 R N 0.073 120.581 120.500 0.013 0.000 2.307 240 R HA 0.200 4.539 4.340 -0.002 0.000 0.199 240 R C 1.468 177.755 176.300 -0.021 0.000 1.000 240 R CA 0.524 56.628 56.100 0.006 0.000 1.023 240 R CB 0.124 30.441 30.300 0.028 0.000 0.908 240 R HN 0.192 nan 8.270 nan 0.000 0.473 241 L N -0.242 120.959 121.223 -0.037 0.000 3.259 241 L HA 0.271 4.610 4.340 -0.002 0.000 0.292 241 L C -0.745 176.087 176.870 -0.064 0.000 1.219 241 L CA -0.177 54.633 54.840 -0.050 0.000 1.035 241 L CB 1.679 43.701 42.059 -0.061 0.000 1.424 241 L HN -0.176 nan 8.230 nan 0.000 0.603 242 V N 0.222 120.088 119.914 -0.080 0.000 2.482 242 V HA 0.349 4.468 4.120 -0.002 0.000 0.295 242 V C -0.703 175.283 176.094 -0.181 0.000 1.026 242 V CA -0.474 61.731 62.300 -0.159 0.000 0.856 242 V CB 2.364 34.065 31.823 -0.203 0.000 1.001 242 V HN 0.112 nan 8.190 nan 0.000 0.424 243 E N 3.093 123.195 120.200 -0.163 0.000 2.222 243 E HA 0.637 4.986 4.350 -0.002 0.000 0.267 243 E C -1.486 175.052 176.600 -0.103 0.000 0.884 243 E CA -0.604 55.763 56.400 -0.056 0.000 0.764 243 E CB 1.817 31.554 29.700 0.062 0.000 1.169 243 E HN 0.488 nan 8.360 nan 0.000 0.413 244 F N 1.063 121.072 119.950 0.098 0.000 2.379 244 F HA 0.487 5.013 4.527 -0.003 0.000 0.332 244 F C 1.155 177.018 175.800 0.106 0.000 1.096 244 F CA -0.067 57.951 58.000 0.030 0.000 1.105 244 F CB 1.400 40.388 39.000 -0.020 0.000 1.189 244 F HN 0.465 nan 8.300 nan 0.000 0.515 245 G N 0.246 109.162 108.800 0.194 0.000 2.537 245 G HA2 0.587 4.546 3.960 -0.002 0.000 0.297 245 G HA3 0.587 4.546 3.960 -0.002 0.000 0.297 245 G C -0.874 174.067 174.900 0.067 0.000 1.310 245 G CA -0.668 44.569 45.100 0.229 0.000 1.027 245 G HN 0.875 nan 8.290 nan 0.000 0.505 246 A N 0.363 123.178 122.820 -0.009 0.000 2.366 246 A HA 0.611 4.930 4.320 -0.002 0.000 0.249 246 A C -1.882 175.484 177.584 -0.363 0.000 1.084 246 A CA -0.848 51.107 52.037 -0.137 0.000 0.794 246 A CB 0.112 19.046 19.000 -0.110 0.000 1.034 246 A HN 0.511 nan 8.150 nan 0.000 0.491 247 P HA 0.263 nan 4.420 nan 0.000 0.284 247 P C -1.154 175.919 177.300 -0.378 0.000 1.253 247 P CA 0.022 62.942 63.100 -0.300 0.000 0.800 247 P CB 0.692 32.301 31.700 -0.152 0.000 0.961 248 H N 2.439 121.495 119.070 -0.024 0.000 2.418 248 H HA 0.384 4.939 4.556 -0.002 0.000 0.238 248 H C 1.335 176.636 175.328 -0.045 0.000 1.403 248 H CA 0.177 56.208 56.048 -0.029 0.000 1.419 248 H CB 0.516 30.265 29.762 -0.022 0.000 1.463 248 H HN 0.648 nan 8.280 nan 0.000 0.515 249 A N 1.953 124.790 122.820 0.027 0.000 1.346 249 A HA -0.357 3.962 4.320 -0.002 0.000 0.342 249 A C 1.306 178.871 177.584 -0.031 0.000 1.689 249 A CA 2.600 54.624 52.037 -0.022 0.000 1.090 249 A CB -1.686 17.296 19.000 -0.030 0.000 1.472 249 A HN 0.812 nan 8.150 nan 0.000 0.721 250 V N -4.710 115.193 119.914 -0.020 0.000 2.991 250 V HA 0.708 4.827 4.120 -0.002 0.000 0.355 250 V C -0.176 175.912 176.094 -0.011 0.000 1.384 250 V CA 0.338 62.620 62.300 -0.029 0.000 1.171 250 V CB 0.685 32.478 31.823 -0.050 0.000 1.190 250 V HN 0.582 nan 8.190 nan 0.000 0.540 251 K N 1.423 121.834 120.400 0.017 0.000 2.498 251 K HA 0.698 5.017 4.320 -0.002 0.000 0.254 251 K C -1.575 175.040 176.600 0.024 0.000 0.933 251 K CA -0.395 55.914 56.287 0.037 0.000 0.806 251 K CB 2.758 35.302 32.500 0.074 0.000 1.301 251 K HN 0.424 nan 8.250 nan 0.000 0.432 252 M N 2.450 122.052 119.600 0.005 0.000 2.224 252 M HA 0.285 4.764 4.480 -0.002 0.000 0.281 252 M C -1.402 174.898 176.300 0.000 0.000 1.025 252 M CA -0.495 54.788 55.300 -0.028 0.000 0.954 252 M CB 1.473 34.048 32.600 -0.042 0.000 1.639 252 M HN 0.383 nan 8.290 nan 0.000 0.461 253 D N 3.103 123.468 120.400 -0.057 0.000 2.339 253 D HA 0.377 5.016 4.640 -0.002 0.000 0.245 253 D C -0.744 175.359 176.300 -0.328 0.000 1.115 253 D CA -0.002 53.871 54.000 -0.212 0.000 0.917 253 D CB 1.780 42.371 40.800 -0.349 0.000 1.192 253 D HN 0.332 nan 8.370 nan 0.000 0.428 254 V N 2.425 122.086 119.914 -0.421 0.000 2.409 254 V HA 0.214 4.333 4.120 -0.002 0.000 0.291 254 V C -0.820 174.955 176.094 -0.532 0.000 1.020 254 V CA -0.803 61.193 62.300 -0.506 0.000 0.848 254 V CB 0.677 32.278 31.823 -0.370 0.000 0.990 254 V HN 0.344 nan 8.190 nan 0.000 0.430 255 Y N 2.716 122.876 120.300 -0.232 0.000 2.361 255 Y HA 0.457 5.006 4.550 -0.002 0.000 0.332 255 Y C 0.618 176.420 175.900 -0.164 0.000 1.101 255 Y CA -0.908 57.102 58.100 -0.151 0.000 1.137 255 Y CB 1.160 39.556 38.460 -0.107 0.000 1.207 255 Y HN 0.560 nan 8.280 nan 0.000 0.463 256 N N 3.438 122.181 118.700 0.071 0.000 2.476 256 N HA 0.179 4.917 4.740 -0.002 0.000 0.257 256 N C 0.102 175.628 175.510 0.027 0.000 0.970 256 N CA -0.170 52.890 53.050 0.017 0.000 0.938 256 N CB 0.854 39.356 38.487 0.024 0.000 1.144 256 N HN 0.798 nan 8.380 nan 0.000 0.500 257 L N 2.432 123.653 121.223 -0.004 0.000 2.642 257 L HA 0.065 4.404 4.340 -0.002 0.000 0.236 257 L C 1.336 178.178 176.870 -0.047 0.000 1.169 257 L CA 0.393 55.215 54.840 -0.030 0.000 0.851 257 L CB -1.474 40.559 42.059 -0.043 0.000 0.968 257 L HN 0.755 nan 8.230 nan 0.000 0.453 258 G N 0.549 109.331 108.800 -0.029 0.000 2.829 258 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.628 258 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.628 258 G C -0.499 174.238 174.900 -0.273 0.000 1.412 258 G CA -0.427 44.589 45.100 -0.139 0.000 0.864 258 G HN 0.269 nan 8.290 nan 0.000 0.544 259 D N 0.168 120.197 120.400 -0.619 0.000 2.425 259 D HA 0.286 4.925 4.640 -0.002 0.000 0.247 259 D C 1.448 177.620 176.300 -0.213 0.000 1.147 259 D CA -0.035 53.657 54.000 -0.514 0.000 0.879 259 D CB 0.782 41.237 40.800 -0.574 0.000 1.179 259 D HN 0.329 nan 8.370 nan 0.000 0.456 260 Q N 2.342 122.069 119.800 -0.122 0.000 2.282 260 Q HA 0.033 4.372 4.340 -0.002 0.000 0.206 260 Q C 1.603 177.567 176.000 -0.061 0.000 0.878 260 Q CA 0.118 55.869 55.803 -0.087 0.000 0.944 260 Q CB 0.154 28.844 28.738 -0.081 0.000 1.100 260 Q HN 0.533 nan 8.270 nan 0.000 0.509 261 T N 0.670 115.198 114.554 -0.043 0.000 2.653 261 T HA -0.200 4.148 4.350 -0.002 0.000 0.268 261 T C 1.812 176.500 174.700 -0.020 0.000 1.035 261 T CA 1.835 63.928 62.100 -0.011 0.000 1.154 261 T CB -0.404 68.474 68.868 0.016 0.000 0.862 261 T HN 0.565 nan 8.240 nan 0.000 0.441 262 G N 1.004 109.785 108.800 -0.031 0.000 2.446 262 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 262 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 262 G C 1.712 176.593 174.900 -0.031 0.000 1.168 262 G CA 1.086 46.170 45.100 -0.026 0.000 0.771 262 G HN 0.472 nan 8.290 nan 0.000 0.551 263 V N 0.656 120.545 119.914 -0.041 0.000 2.343 263 V HA -0.138 3.981 4.120 -0.002 0.000 0.247 263 V C 2.669 178.745 176.094 -0.031 0.000 1.051 263 V CA 1.616 63.893 62.300 -0.038 0.000 1.036 263 V CB -0.554 31.238 31.823 -0.051 0.000 0.654 263 V HN 0.332 nan 8.190 nan 0.000 0.451 264 L N -0.323 120.876 121.223 -0.040 0.000 1.994 264 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 264 L C 2.248 179.063 176.870 -0.092 0.000 1.071 264 L CA 1.836 56.654 54.840 -0.036 0.000 0.745 264 L CB -0.514 41.519 42.059 -0.044 0.000 0.892 264 L HN 0.182 nan 8.230 nan 0.000 0.431 265 L N -0.452 120.712 121.223 -0.098 0.000 2.079 265 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 265 L C 2.659 179.475 176.870 -0.090 0.000 1.081 265 L CA 1.760 56.528 54.840 -0.120 0.000 0.752 265 L CB -0.701 41.348 42.059 -0.017 0.000 0.896 265 L HN 0.365 nan 8.230 nan 0.000 0.433 266 K N 0.410 120.781 120.400 -0.048 0.000 2.057 266 K HA -0.195 4.124 4.320 -0.002 0.000 0.207 266 K C 2.107 178.682 176.600 -0.042 0.000 1.049 266 K CA 1.440 57.709 56.287 -0.031 0.000 0.931 266 K CB -0.081 32.408 32.500 -0.019 0.000 0.714 266 K HN 0.279 nan 8.250 nan 0.000 0.440 267 A N 0.858 123.659 122.820 -0.032 0.000 2.015 267 A HA -0.049 4.270 4.320 -0.002 0.000 0.219 267 A C 1.892 179.391 177.584 -0.142 0.000 1.163 267 A CA 0.965 52.996 52.037 -0.009 0.000 0.646 267 A CB -0.318 18.776 19.000 0.158 0.000 0.806 267 A HN 0.324 nan 8.150 nan 0.000 0.448 268 L N -0.359 120.718 121.223 -0.244 0.000 2.554 268 L HA 0.145 4.484 4.340 -0.002 0.000 0.226 268 L C 1.365 178.106 176.870 -0.215 0.000 1.137 268 L CA -0.121 54.460 54.840 -0.432 0.000 0.863 268 L CB -0.429 41.064 42.059 -0.943 0.000 0.985 268 L HN 0.362 nan 8.230 nan 0.000 0.451 269 A N 0.410 123.171 122.820 -0.100 0.000 2.548 269 A HA 0.342 4.661 4.320 -0.002 0.000 0.247 269 A C 1.469 179.052 177.584 -0.000 0.000 1.067 269 A CA 0.814 52.847 52.037 -0.006 0.000 0.757 269 A CB -0.351 18.647 19.000 -0.003 0.000 0.996 269 A HN 0.590 nan 8.150 nan 0.000 0.504 270 G N 1.305 110.136 108.800 0.052 0.000 2.199 270 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.254 270 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.254 270 G C 0.284 175.216 174.900 0.053 0.000 0.982 270 G CA 0.128 45.256 45.100 0.046 0.000 0.632 270 G HN 1.431 nan 8.290 nan 0.000 0.529 271 V N 3.698 123.650 119.914 0.062 0.000 2.555 271 V HA 0.402 4.521 4.120 -0.002 0.000 0.286 271 V C -0.950 175.259 176.094 0.192 0.000 1.044 271 V CA -1.076 61.269 62.300 0.075 0.000 1.026 271 V CB 1.148 32.963 31.823 -0.014 0.000 0.981 271 V HN 0.296 nan 8.190 nan 0.000 0.480 272 P HA 0.060 nan 4.420 nan 0.000 0.262 272 P C -0.300 177.057 177.300 0.095 0.000 1.182 272 P CA 0.281 63.456 63.100 0.125 0.000 0.761 272 P CB 0.733 32.510 31.700 0.129 0.000 0.795 273 V N 0.762 120.644 119.914 -0.053 0.000 2.904 273 V HA 0.704 4.822 4.120 -0.002 0.000 0.305 273 V C 0.153 175.972 176.094 -0.458 0.000 1.067 273 V CA -0.922 61.188 62.300 -0.316 0.000 1.044 273 V CB 0.712 32.263 31.823 -0.454 0.000 1.050 273 V HN 0.695 nan 8.190 nan 0.000 0.475 274 A N 2.601 125.149 122.820 -0.453 0.000 2.310 274 A HA 0.597 4.916 4.320 -0.002 0.000 0.299 274 A C -0.092 177.151 177.584 -0.567 0.000 1.147 274 A CA -0.594 51.223 52.037 -0.366 0.000 0.818 274 A CB 0.129 19.032 19.000 -0.161 0.000 1.096 274 A HN 1.020 nan 8.150 nan 0.000 0.495 275 H N 2.804 121.830 119.070 -0.072 0.000 2.690 275 H HA 0.324 4.879 4.556 -0.002 0.000 0.280 275 H C -0.753 174.487 175.328 -0.146 0.000 1.138 275 H CA -0.019 55.959 56.048 -0.118 0.000 1.241 275 H CB 0.387 30.103 29.762 -0.076 0.000 1.394 275 H HN 0.469 nan 8.280 nan 0.000 0.489 276 I N 2.494 122.937 120.570 -0.212 0.000 2.331 276 I HA 0.077 4.246 4.170 -0.002 0.000 0.292 276 I C 0.457 176.459 176.117 -0.191 0.000 0.998 276 I CA -0.356 60.751 61.300 -0.322 0.000 1.267 276 I CB 1.326 38.961 38.000 -0.607 0.000 1.386 276 I HN 0.438 nan 8.210 nan 0.000 0.476 277 E N 5.851 125.988 120.200 -0.105 0.000 2.346 277 E HA 0.507 4.856 4.350 -0.002 0.000 0.239 277 E C 0.439 177.007 176.600 -0.053 0.000 0.943 277 E CA 0.033 56.368 56.400 -0.108 0.000 0.751 277 E CB 0.655 30.248 29.700 -0.178 0.000 1.241 277 E HN 0.799 nan 8.360 nan 0.000 0.423 278 G N 3.183 111.945 108.800 -0.063 0.000 2.595 278 G HA2 -0.434 3.525 3.960 -0.002 0.000 0.297 278 G HA3 -0.434 3.525 3.960 -0.002 0.000 0.297 278 G C 1.031 175.936 174.900 0.008 0.000 1.181 278 G CA 0.766 45.849 45.100 -0.028 0.000 0.963 278 G HN 0.953 nan 8.290 nan 0.000 0.541 279 T N -1.027 113.556 114.554 0.048 0.000 3.054 279 T HA 0.445 4.794 4.350 -0.002 0.000 0.255 279 T C 0.785 175.617 174.700 0.220 0.000 1.035 279 T CA 1.025 63.203 62.100 0.130 0.000 0.941 279 T CB 0.241 69.166 68.868 0.096 0.000 1.026 279 T HN 0.567 nan 8.240 nan 0.000 0.533 280 K N 1.729 122.213 120.400 0.139 0.000 2.276 280 K HA 0.306 4.625 4.320 -0.002 0.000 0.285 280 K C -1.403 175.401 176.600 0.339 0.000 1.062 280 K CA -0.561 55.825 56.287 0.166 0.000 0.918 280 K CB 0.533 32.933 32.500 -0.166 0.000 1.055 280 K HN 0.212 nan 8.250 nan 0.000 0.477 281 Y N 2.562 122.958 120.300 0.161 0.000 2.504 281 Y HA 0.136 4.686 4.550 -0.001 0.000 0.339 281 Y C 0.178 176.244 175.900 0.276 0.000 0.974 281 Y CA -0.700 57.523 58.100 0.205 0.000 1.232 281 Y CB 0.202 38.747 38.460 0.141 0.000 1.108 281 Y HN 0.524 nan 8.280 nan 0.000 0.509 282 H N 2.475 121.690 119.070 0.242 0.000 2.615 282 H HA 0.417 4.972 4.556 -0.002 0.000 0.363 282 H C -0.399 175.024 175.328 0.158 0.000 1.148 282 H CA -0.158 56.003 56.048 0.189 0.000 1.401 282 H CB 0.710 30.532 29.762 0.100 0.000 1.461 282 H HN 0.517 nan 8.280 nan 0.000 0.588 283 L N 2.224 123.518 121.223 0.118 0.000 2.334 283 L HA 0.352 4.691 4.340 -0.002 0.000 0.276 283 L C 0.696 177.568 176.870 0.003 0.000 1.014 283 L CA -0.789 54.056 54.840 0.008 0.000 0.815 283 L CB 1.472 43.423 42.059 -0.179 0.000 1.268 283 L HN 0.501 nan 8.230 nan 0.000 0.428 284 K N 1.185 121.554 120.400 -0.051 0.000 2.440 284 K HA 0.252 4.571 4.320 -0.002 0.000 0.206 284 K C -0.331 176.013 176.600 -0.426 0.000 1.025 284 K CA 0.075 56.237 56.287 -0.208 0.000 1.135 284 K CB 0.933 33.293 32.500 -0.234 0.000 0.856 284 K HN 0.489 nan 8.250 nan 0.000 0.502 285 S N -0.625 114.924 115.700 -0.251 0.000 2.546 285 S HA 0.735 5.203 4.470 -0.002 0.000 0.272 285 S C -0.797 173.797 174.600 -0.010 0.000 1.140 285 S CA -0.004 58.101 58.200 -0.157 0.000 0.920 285 S CB 1.586 64.719 63.200 -0.112 0.000 1.083 285 S HN 0.435 nan 8.310 nan 0.000 0.476 286 G N 3.166 112.019 108.800 0.087 0.000 2.361 286 G HA2 0.404 4.363 3.960 -0.002 0.000 0.305 286 G HA3 0.404 4.363 3.960 -0.002 0.000 0.305 286 G C -1.556 173.499 174.900 0.258 0.000 1.367 286 G CA -0.177 45.024 45.100 0.168 0.000 0.951 286 G HN 1.501 nan 8.290 nan 0.000 0.615 287 H N -2.579 116.566 119.070 0.124 0.000 2.948 287 H HA 0.789 5.344 4.556 -0.001 0.000 0.315 287 H C -1.231 174.100 175.328 0.004 0.000 1.360 287 H CA -0.507 55.590 56.048 0.081 0.000 1.125 287 H CB 1.366 31.150 29.762 0.037 0.000 1.844 287 H HN 1.748 nan 8.280 nan 0.000 0.529 288 V N -0.853 119.067 119.914 0.011 0.000 2.709 288 V HA 0.660 4.779 4.120 -0.002 0.000 0.308 288 V C -0.073 176.012 176.094 -0.016 0.000 1.062 288 V CA -0.141 62.066 62.300 -0.156 0.000 0.901 288 V CB 1.229 32.954 31.823 -0.165 0.000 1.003 288 V HN 1.124 nan 8.190 nan 0.000 0.425 289 T N 1.844 116.350 114.554 -0.079 0.000 2.791 289 T HA 0.674 5.023 4.350 -0.002 0.000 0.288 289 T C -0.312 174.314 174.700 -0.124 0.000 0.999 289 T CA -0.364 61.722 62.100 -0.024 0.000 0.952 289 T CB 0.383 69.270 68.868 0.033 0.000 0.938 289 T HN 1.026 nan 8.240 nan 0.000 0.444 290 c N 3.070 121.597 118.600 -0.122 0.000 2.470 290 c HA 0.720 5.288 4.570 -0.002 0.000 0.341 290 c C 0.179 174.213 174.090 -0.093 0.000 1.190 290 c CA -0.860 55.370 56.329 -0.165 0.000 1.904 290 c CB 1.138 43.520 42.510 -0.213 0.000 2.354 290 c HN 1.017 nan 8.230 nan 0.000 0.509 291 E N 0.978 121.123 120.200 -0.091 0.000 2.145 291 E HA 0.522 4.871 4.350 -0.002 0.000 0.262 291 E C -1.340 175.237 176.600 -0.037 0.000 0.883 291 E CA -0.155 56.219 56.400 -0.044 0.000 0.748 291 E CB 1.005 30.684 29.700 -0.035 0.000 1.140 291 E HN 0.542 nan 8.360 nan 0.000 0.417 292 V N 3.233 123.134 119.914 -0.021 0.000 2.439 292 V HA 0.542 4.661 4.120 -0.002 0.000 0.282 292 V C 0.619 176.714 176.094 0.002 0.000 1.039 292 V CA -0.516 61.773 62.300 -0.017 0.000 0.913 292 V CB 1.586 33.390 31.823 -0.032 0.000 0.983 292 V HN 0.742 nan 8.190 nan 0.000 0.460 293 G N 4.912 113.716 108.800 0.007 0.000 2.502 293 G HA2 0.673 4.632 3.960 -0.002 0.000 0.311 293 G HA3 0.673 4.632 3.960 -0.002 0.000 0.311 293 G C -1.180 173.735 174.900 0.025 0.000 1.270 293 G CA -0.359 44.753 45.100 0.019 0.000 0.948 293 G HN 0.486 nan 8.290 nan 0.000 0.487 294 L N 1.116 122.358 121.223 0.033 0.000 2.333 294 L HA 0.725 5.064 4.340 -0.002 0.000 0.269 294 L C -0.046 176.851 176.870 0.044 0.000 1.010 294 L CA -1.028 53.840 54.840 0.047 0.000 0.818 294 L CB 2.272 44.369 42.059 0.064 0.000 1.306 294 L HN 0.428 nan 8.230 nan 0.000 0.430 295 E N 1.075 121.302 120.200 0.045 0.000 2.263 295 E HA 0.418 4.767 4.350 -0.002 0.000 0.264 295 E C -1.047 175.569 176.600 0.026 0.000 0.923 295 E CA -0.931 55.489 56.400 0.033 0.000 0.802 295 E CB 1.173 30.889 29.700 0.027 0.000 1.228 295 E HN 0.418 nan 8.360 nan 0.000 0.417 296 K N 2.976 123.388 120.400 0.019 0.000 4.753 296 K HA -0.198 4.120 4.320 -0.002 0.000 0.281 296 K C -0.557 176.042 176.600 -0.003 0.000 0.743 296 K CA 1.114 57.406 56.287 0.009 0.000 0.788 296 K CB -1.800 30.702 32.500 0.003 0.000 1.953 296 K HN 0.505 nan 8.250 nan 0.000 0.400 297 L N -2.501 118.723 121.223 0.001 0.000 2.947 297 L HA 0.498 4.837 4.340 -0.002 0.000 0.267 297 L C -1.803 175.067 176.870 0.000 0.000 1.004 297 L CA -1.440 53.389 54.840 -0.019 0.000 0.937 297 L CB 1.756 43.792 42.059 -0.039 0.000 1.496 297 L HN 0.305 nan 8.230 nan 0.000 0.409 298 K N 2.547 122.941 120.400 -0.010 0.000 2.367 298 K HA 0.481 4.800 4.320 -0.002 0.000 0.263 298 K C -0.819 175.782 176.600 0.001 0.000 1.000 298 K CA -0.785 55.513 56.287 0.017 0.000 0.891 298 K CB 1.176 33.689 32.500 0.022 0.000 1.117 298 K HN 0.625 nan 8.250 nan 0.000 0.443 299 M N 3.290 122.876 119.600 -0.024 0.000 2.238 299 M HA 0.101 4.580 4.480 -0.002 0.000 0.350 299 M C -0.002 176.271 176.300 -0.044 0.000 1.321 299 M CA 0.454 55.644 55.300 -0.184 0.000 1.097 299 M CB 0.544 32.703 32.600 -0.735 0.000 1.713 299 M HN 0.377 nan 8.290 nan 0.000 0.455 300 K N 2.141 122.517 120.400 -0.040 0.000 2.285 300 K HA 0.357 4.676 4.320 -0.002 0.000 0.286 300 K C 0.721 177.402 176.600 0.135 0.000 1.072 300 K CA -0.243 56.082 56.287 0.064 0.000 0.913 300 K CB 0.825 33.355 32.500 0.051 0.000 1.067 300 K HN 0.875 nan 8.250 nan 0.000 0.479 301 G N 2.358 111.333 108.800 0.291 0.000 2.580 301 G HA2 0.459 4.417 3.960 -0.002 0.000 0.225 301 G HA3 0.459 4.417 3.960 -0.002 0.000 0.225 301 G C -0.665 174.349 174.900 0.190 0.000 1.521 301 G CA -0.152 45.184 45.100 0.394 0.000 1.068 301 G HN 0.501 nan 8.290 nan 0.000 0.564 302 L N -2.752 118.549 121.223 0.129 0.000 4.670 302 L HA 0.434 4.773 4.340 -0.002 0.000 0.226 302 L C -1.000 175.878 176.870 0.014 0.000 1.049 302 L CA 0.159 55.007 54.840 0.012 0.000 0.941 302 L CB 1.041 43.075 42.059 -0.041 0.000 1.482 302 L HN 0.918 nan 8.230 nan 0.000 0.341 303 T N 3.384 117.907 114.554 -0.051 0.000 3.078 303 T HA 0.570 4.919 4.350 -0.002 0.000 0.328 303 T C -0.694 174.005 174.700 -0.001 0.000 0.987 303 T CA -0.168 61.945 62.100 0.022 0.000 1.049 303 T CB -0.097 68.787 68.868 0.026 0.000 1.011 303 T HN 0.463 nan 8.240 nan 0.000 0.463 304 Y N 3.003 123.308 120.300 0.008 0.000 2.607 304 Y HA 0.315 4.864 4.550 -0.002 0.000 0.348 304 Y C 1.821 177.716 175.900 -0.008 0.000 1.261 304 Y CA 0.317 58.414 58.100 -0.005 0.000 1.480 304 Y CB 0.524 38.980 38.460 -0.005 0.000 1.358 304 Y HN 0.669 nan 8.280 nan 0.000 0.630 305 T N 0.129 114.773 114.554 0.151 0.000 2.918 305 T HA 0.495 4.844 4.350 -0.002 0.000 0.286 305 T C -0.159 174.587 174.700 0.077 0.000 1.026 305 T CA -1.345 60.806 62.100 0.084 0.000 1.031 305 T CB 0.967 69.865 68.868 0.050 0.000 1.046 305 T HN 0.331 nan 8.240 nan 0.000 0.479 306 M N 1.632 121.263 119.600 0.051 0.000 2.251 306 M HA 0.140 4.619 4.480 -0.002 0.000 0.343 306 M C 0.425 176.746 176.300 0.034 0.000 1.245 306 M CA -0.423 54.898 55.300 0.036 0.000 1.061 306 M CB -0.634 31.988 32.600 0.035 0.000 1.723 306 M HN 0.821 nan 8.290 nan 0.000 0.449 307 c N 2.083 120.681 118.600 -0.003 0.000 2.656 307 c HA 0.050 4.619 4.570 -0.002 0.000 0.391 307 c C 1.179 175.342 174.090 0.121 0.000 1.300 307 c CA -0.788 55.490 56.329 -0.085 0.000 2.302 307 c CB 0.081 42.352 42.510 -0.398 0.000 2.655 307 c HN 0.695 nan 8.230 nan 0.000 0.656 308 D N 1.269 121.839 120.400 0.284 0.000 2.368 308 D HA -0.040 4.599 4.640 -0.002 0.000 0.268 308 D C 1.040 177.480 176.300 0.234 0.000 1.298 308 D CA 0.319 54.459 54.000 0.233 0.000 0.938 308 D CB 0.333 41.235 40.800 0.170 0.000 1.101 308 D HN 0.573 nan 8.370 nan 0.000 0.509 309 K N 2.203 122.720 120.400 0.195 0.000 2.520 309 K HA -0.174 4.145 4.320 -0.002 0.000 0.198 309 K C 1.091 177.817 176.600 0.209 0.000 1.045 309 K CA 1.458 57.877 56.287 0.219 0.000 0.934 309 K CB 0.127 32.697 32.500 0.116 0.000 0.766 309 K HN 0.478 nan 8.250 nan 0.000 0.483 310 T N -3.932 110.700 114.554 0.129 0.000 3.058 310 T HA 0.223 4.572 4.350 -0.002 0.000 0.278 310 T C 0.375 175.066 174.700 -0.015 0.000 0.974 310 T CA -0.603 61.539 62.100 0.070 0.000 0.893 310 T CB 0.323 69.206 68.868 0.025 0.000 1.138 310 T HN 0.043 nan 8.240 nan 0.000 0.529 311 K N 1.195 121.518 120.400 -0.130 0.000 2.965 311 K HA 0.401 4.720 4.320 -0.002 0.000 0.216 311 K C -1.218 175.144 176.600 -0.397 0.000 1.164 311 K CA -0.410 55.673 56.287 -0.339 0.000 1.153 311 K CB 0.070 32.177 32.500 -0.656 0.000 1.045 311 K HN 0.254 nan 8.250 nan 0.000 0.460 312 F N 0.789 120.755 119.950 0.028 0.000 2.492 312 F HA 0.351 4.877 4.527 -0.002 0.000 0.327 312 F C 0.694 176.408 175.800 -0.143 0.000 1.079 312 F CA -0.646 57.340 58.000 -0.023 0.000 0.967 312 F CB 1.991 40.934 39.000 -0.096 0.000 1.169 312 F HN -0.062 nan 8.300 nan 0.000 0.472 313 T N -2.251 112.343 114.554 0.066 0.000 2.923 313 T HA 0.340 4.689 4.350 -0.002 0.000 0.311 313 T C -1.330 173.355 174.700 -0.024 0.000 1.183 313 T CA -0.986 61.094 62.100 -0.033 0.000 1.020 313 T CB 0.752 69.647 68.868 0.047 0.000 1.165 313 T HN 0.478 nan 8.240 nan 0.000 0.482 314 W N 2.464 123.845 121.300 0.135 0.000 2.529 314 W HA 0.354 5.013 4.660 -0.002 0.000 0.319 314 W C 1.685 178.259 176.519 0.091 0.000 1.362 314 W CA -0.648 56.761 57.345 0.105 0.000 1.348 314 W CB 0.857 30.385 29.460 0.113 0.000 1.403 314 W HN 0.849 nan 8.180 nan 0.000 0.519 315 K N 2.485 123.100 120.400 0.359 0.000 2.186 315 K HA 0.039 4.358 4.320 -0.002 0.000 0.202 315 K C 0.484 177.209 176.600 0.209 0.000 1.052 315 K CA 0.821 57.249 56.287 0.234 0.000 0.965 315 K CB 0.230 32.848 32.500 0.197 0.000 0.746 315 K HN 0.368 nan 8.250 nan 0.000 0.457 316 R N 0.264 120.906 120.500 0.236 0.000 2.605 316 R HA 0.291 4.630 4.340 -0.002 0.000 0.291 316 R C -1.503 174.800 176.300 0.005 0.000 1.226 316 R CA -0.346 55.824 56.100 0.115 0.000 0.981 316 R CB 1.592 31.957 30.300 0.107 0.000 1.215 316 R HN 0.192 nan 8.270 nan 0.000 0.428 317 A N 4.871 127.591 122.820 -0.167 0.000 2.448 317 A HA 0.343 4.662 4.320 -0.002 0.000 0.239 317 A C -2.132 175.067 177.584 -0.641 0.000 1.080 317 A CA -0.961 50.682 52.037 -0.658 0.000 0.779 317 A CB -0.200 18.438 19.000 -0.603 0.000 1.026 317 A HN 0.481 nan 8.150 nan 0.000 0.499 318 P HA 0.155 nan 4.420 nan 0.000 0.261 318 P C -0.151 176.884 177.300 -0.441 0.000 1.183 318 P CA 0.863 63.539 63.100 -0.708 0.000 0.761 318 P CB 0.591 31.834 31.700 -0.762 0.000 0.785 319 T N 1.336 115.622 114.554 -0.446 0.000 2.821 319 T HA 0.185 4.534 4.350 -0.002 0.000 0.306 319 T C -1.411 173.141 174.700 -0.246 0.000 1.313 319 T CA -0.849 61.160 62.100 -0.151 0.000 1.012 319 T CB 0.950 69.788 68.868 -0.050 0.000 1.298 319 T HN 0.214 nan 8.240 nan 0.000 0.502 320 D N 1.542 121.984 120.400 0.071 0.000 2.450 320 D HA 0.061 4.700 4.640 -0.002 0.000 0.247 320 D C 1.468 177.715 176.300 -0.088 0.000 1.162 320 D CA 0.600 54.622 54.000 0.038 0.000 0.879 320 D CB 1.322 42.219 40.800 0.162 0.000 1.163 320 D HN 0.612 nan 8.370 nan 0.000 0.472 321 S N 2.671 118.243 115.700 -0.213 0.000 2.489 321 S HA 0.083 4.552 4.470 -0.002 0.000 0.228 321 S C 1.577 176.024 174.600 -0.253 0.000 0.995 321 S CA 0.785 58.803 58.200 -0.304 0.000 0.934 321 S CB 0.203 63.024 63.200 -0.633 0.000 0.771 321 S HN 0.850 nan 8.310 nan 0.000 0.522 322 G N 1.550 110.259 108.800 -0.150 0.000 2.195 322 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.224 322 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.224 322 G C 0.198 175.169 174.900 0.119 0.000 0.990 322 G CA 0.103 45.224 45.100 0.035 0.000 0.639 322 G HN 1.077 nan 8.290 nan 0.000 0.514 323 H N -1.085 118.034 119.070 0.081 0.000 2.597 323 H HA 0.480 5.035 4.556 -0.002 0.000 0.225 323 H C 0.002 175.365 175.328 0.058 0.000 1.422 323 H CA -0.120 55.977 56.048 0.080 0.000 1.335 323 H CB -0.040 29.776 29.762 0.091 0.000 1.783 323 H HN 0.053 nan 8.280 nan 0.000 0.513 324 D N 1.759 122.181 120.400 0.038 0.000 2.701 324 D HA -0.153 4.486 4.640 -0.002 0.000 0.235 324 D C -0.101 176.191 176.300 -0.013 0.000 1.155 324 D CA 1.962 55.981 54.000 0.031 0.000 0.649 324 D CB -0.596 40.246 40.800 0.070 0.000 1.050 324 D HN 0.858 nan 8.370 nan 0.000 0.425 325 T N -4.830 109.650 114.554 -0.123 0.000 2.816 325 T HA 0.658 5.006 4.350 -0.002 0.000 0.299 325 T C -0.343 174.182 174.700 -0.292 0.000 1.230 325 T CA -0.886 61.115 62.100 -0.164 0.000 1.007 325 T CB 2.458 71.259 68.868 -0.112 0.000 1.289 325 T HN -0.149 nan 8.240 nan 0.000 0.508 326 V N 1.880 121.560 119.914 -0.391 0.000 2.417 326 V HA 0.713 4.831 4.120 -0.002 0.000 0.291 326 V C 0.351 176.145 176.094 -0.501 0.000 1.024 326 V CA -0.678 61.243 62.300 -0.632 0.000 0.861 326 V CB 1.055 32.271 31.823 -1.012 0.000 0.985 326 V HN 1.025 nan 8.190 nan 0.000 0.436 327 V N 3.191 122.833 119.914 -0.453 0.000 3.019 327 V HA 0.908 5.026 4.120 -0.002 0.000 0.317 327 V C -0.457 175.405 176.094 -0.386 0.000 1.094 327 V CA -0.810 61.250 62.300 -0.401 0.000 1.000 327 V CB 1.950 33.689 31.823 -0.139 0.000 1.060 327 V HN 1.053 nan 8.190 nan 0.000 0.443 328 M N 0.183 119.553 119.600 -0.384 0.000 2.755 328 M HA 0.685 5.163 4.480 -0.002 0.000 0.276 328 M C -2.063 174.208 176.300 -0.050 0.000 1.129 328 M CA -0.527 54.657 55.300 -0.193 0.000 0.832 328 M CB 2.408 34.881 32.600 -0.212 0.000 1.700 328 M HN 0.747 nan 8.290 nan 0.000 0.518 329 E N 1.600 121.896 120.200 0.159 0.000 2.272 329 E HA 0.708 5.057 4.350 -0.002 0.000 0.269 329 E C -1.046 175.730 176.600 0.294 0.000 0.877 329 E CA -1.140 55.393 56.400 0.222 0.000 0.755 329 E CB 3.505 33.356 29.700 0.252 0.000 1.192 329 E HN 0.658 nan 8.360 nan 0.000 0.422 330 V N -0.751 119.284 119.914 0.202 0.000 2.919 330 V HA 0.732 4.851 4.120 -0.002 0.000 0.316 330 V C -0.356 175.874 176.094 0.227 0.000 1.077 330 V CA -0.495 61.902 62.300 0.163 0.000 0.977 330 V CB 2.006 33.806 31.823 -0.038 0.000 1.039 330 V HN 0.604 nan 8.190 nan 0.000 0.441 331 T N 3.569 118.268 114.554 0.242 0.000 2.829 331 T HA 0.645 4.993 4.350 -0.002 0.000 0.280 331 T C -1.217 173.647 174.700 0.273 0.000 0.999 331 T CA 0.049 62.283 62.100 0.223 0.000 0.983 331 T CB 1.144 70.094 68.868 0.137 0.000 0.968 331 T HN 0.707 nan 8.240 nan 0.000 0.446 332 F N 2.796 122.749 119.950 0.005 0.000 2.467 332 F HA 0.463 4.989 4.527 -0.002 0.000 0.336 332 F C 1.079 176.778 175.800 -0.167 0.000 1.123 332 F CA -1.040 56.828 58.000 -0.220 0.000 0.964 332 F CB 1.738 40.602 39.000 -0.227 0.000 1.136 332 F HN 0.537 nan 8.300 nan 0.000 0.447 333 S N 2.504 117.738 115.700 -0.776 0.000 2.524 333 S HA 0.338 4.807 4.470 -0.002 0.000 0.215 333 S C 0.934 175.054 174.600 -0.801 0.000 0.986 333 S CA 0.098 57.947 58.200 -0.585 0.000 0.911 333 S CB -0.339 62.637 63.200 -0.373 0.000 0.805 333 S HN 0.756 nan 8.310 nan 0.000 0.501 334 G N 1.946 109.713 108.800 -1.722 0.000 2.516 334 G HA2 0.429 4.388 3.960 -0.002 0.000 0.276 334 G HA3 0.429 4.388 3.960 -0.002 0.000 0.276 334 G C -0.096 174.589 174.900 -0.358 0.000 1.390 334 G CA -0.097 44.344 45.100 -1.098 0.000 1.050 334 G HN 0.463 nan 8.290 nan 0.000 0.519 335 T N -0.912 113.650 114.554 0.014 0.000 2.794 335 T HA 0.487 4.836 4.350 -0.002 0.000 0.296 335 T C -0.120 174.741 174.700 0.268 0.000 0.949 335 T CA -0.429 61.739 62.100 0.114 0.000 1.101 335 T CB 0.962 69.866 68.868 0.060 0.000 0.905 335 T HN 0.432 nan 8.240 nan 0.000 0.516 336 K N 3.660 124.177 120.400 0.194 0.000 2.095 336 K HA 0.601 4.919 4.320 -0.002 0.000 0.252 336 K C -2.257 174.388 176.600 0.075 0.000 0.977 336 K CA -1.967 54.421 56.287 0.168 0.000 0.900 336 K CB 0.839 33.438 32.500 0.164 0.000 1.060 336 K HN 0.504 nan 8.250 nan 0.000 0.449 337 P HA 0.396 nan 4.420 nan 0.000 0.283 337 P C -0.832 176.551 177.300 0.138 0.000 1.271 337 P CA -0.596 62.568 63.100 0.106 0.000 0.841 337 P CB 1.021 32.783 31.700 0.104 0.000 1.122 338 c N -1.499 117.210 118.600 0.183 0.000 3.306 338 c HA 0.673 5.242 4.570 -0.002 0.000 0.335 338 c C -0.561 173.564 174.090 0.059 0.000 1.382 338 c CA -1.052 55.370 56.329 0.154 0.000 1.254 338 c CB 1.256 43.746 42.510 -0.034 0.000 1.555 338 c HN 0.732 nan 8.230 nan 0.000 0.463 339 R N 0.848 121.354 120.500 0.010 0.000 2.297 339 R HA 0.725 5.064 4.340 -0.002 0.000 0.308 339 R C -0.541 175.699 176.300 -0.101 0.000 1.029 339 R CA -0.518 55.505 56.100 -0.127 0.000 0.929 339 R CB 0.485 30.722 30.300 -0.104 0.000 1.046 339 R HN 0.741 nan 8.270 nan 0.000 0.461 340 I N 6.826 127.315 120.570 -0.134 0.000 2.496 340 I HA 0.175 4.344 4.170 -0.002 0.000 0.285 340 I C -1.664 174.364 176.117 -0.150 0.000 1.080 340 I CA -1.873 59.339 61.300 -0.147 0.000 1.404 340 I CB 1.089 38.946 38.000 -0.239 0.000 1.403 340 I HN 0.457 nan 8.210 nan 0.000 0.539 341 P HA 0.210 nan 4.420 nan 0.000 0.274 341 P C -0.778 176.445 177.300 -0.128 0.000 1.504 341 P CA -0.121 62.924 63.100 -0.092 0.000 1.011 341 P CB 0.756 32.440 31.700 -0.026 0.000 1.366 342 V N 5.700 125.548 119.914 -0.110 0.000 2.513 342 V HA 0.645 4.763 4.120 -0.002 0.000 0.299 342 V C 0.682 176.759 176.094 -0.028 0.000 1.035 342 V CA -0.463 61.785 62.300 -0.088 0.000 0.889 342 V CB 1.689 33.442 31.823 -0.117 0.000 0.988 342 V HN 0.640 nan 8.190 nan 0.000 0.440 343 R N 3.290 123.808 120.500 0.030 0.000 2.747 343 R HA 0.952 5.291 4.340 -0.002 0.000 0.272 343 R C -1.506 174.870 176.300 0.127 0.000 1.032 343 R CA -0.727 55.412 56.100 0.066 0.000 0.896 343 R CB 2.098 32.442 30.300 0.074 0.000 1.253 343 R HN 0.931 nan 8.270 nan 0.000 0.461 344 A N 0.492 123.390 122.820 0.129 0.000 2.604 344 A HA 0.649 4.968 4.320 -0.002 0.000 0.295 344 A C -1.205 176.467 177.584 0.147 0.000 1.067 344 A CA -0.221 51.897 52.037 0.136 0.000 0.683 344 A CB 1.818 20.849 19.000 0.052 0.000 1.281 344 A HN 1.182 nan 8.150 nan 0.000 0.407 345 V N -1.893 118.118 119.914 0.162 0.000 2.962 345 V HA 0.961 5.080 4.120 -0.002 0.000 0.313 345 V C 0.106 176.277 176.094 0.128 0.000 1.099 345 V CA -0.468 61.921 62.300 0.148 0.000 0.971 345 V CB 1.477 33.416 31.823 0.194 0.000 1.028 345 V HN 2.203 nan 8.190 nan 0.000 0.430 346 A N 2.166 125.055 122.820 0.114 0.000 2.269 346 A HA 0.425 4.744 4.320 -0.002 0.000 0.302 346 A C 0.371 178.049 177.584 0.157 0.000 1.266 346 A CA -0.392 51.722 52.037 0.128 0.000 0.894 346 A CB -0.458 18.602 19.000 0.100 0.000 1.147 346 A HN 1.379 nan 8.150 nan 0.000 0.537 347 H N 2.572 121.687 119.070 0.076 0.000 3.103 347 H HA -0.071 4.484 4.556 -0.002 0.000 0.223 347 H C 0.993 176.357 175.328 0.060 0.000 0.726 347 H CA 2.052 58.141 56.048 0.070 0.000 1.449 347 H CB -0.394 29.407 29.762 0.065 0.000 1.411 347 H HN 1.665 nan 8.280 nan 0.000 0.459 348 G N 3.835 112.554 108.800 -0.136 0.000 2.851 348 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.272 348 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.272 348 G C -0.074 174.834 174.900 0.014 0.000 1.100 348 G CA 0.209 45.266 45.100 -0.072 0.000 1.197 348 G HN 0.951 nan 8.290 nan 0.000 0.561 349 S N 0.232 115.939 115.700 0.012 0.000 4.667 349 S HA 0.080 4.549 4.470 -0.002 0.000 0.039 349 S C -1.004 173.618 174.600 0.038 0.000 0.861 349 S CA 0.036 58.253 58.200 0.029 0.000 0.888 349 S CB 0.256 63.482 63.200 0.044 0.000 0.394 349 S HN 0.601 nan 8.310 nan 0.000 0.800 350 P HA -0.003 nan 4.420 nan 0.000 0.234 350 P C 0.140 177.451 177.300 0.019 0.000 1.162 350 P CA 0.797 63.920 63.100 0.039 0.000 0.759 350 P CB 0.064 31.774 31.700 0.018 0.000 0.813 351 D N -0.802 119.609 120.400 0.018 0.000 2.417 351 D HA 0.078 4.717 4.640 -0.002 0.000 0.207 351 D C 0.344 176.653 176.300 0.016 0.000 1.075 351 D CA 0.289 54.295 54.000 0.009 0.000 0.851 351 D CB 1.127 41.929 40.800 0.004 0.000 0.976 351 D HN 0.084 nan 8.370 nan 0.000 0.505 352 V N 2.333 122.264 119.914 0.028 0.000 2.347 352 V HA 0.165 4.284 4.120 -0.002 0.000 0.280 352 V C 0.104 176.223 176.094 0.042 0.000 1.021 352 V CA -0.997 61.321 62.300 0.030 0.000 0.847 352 V CB 1.327 33.168 31.823 0.031 0.000 0.990 352 V HN -0.046 nan 8.190 nan 0.000 0.444 353 N N 4.102 122.822 118.700 0.034 0.000 2.405 353 N HA 0.130 4.869 4.740 -0.002 0.000 0.260 353 N C 0.640 176.169 175.510 0.033 0.000 1.152 353 N CA -0.163 52.912 53.050 0.040 0.000 0.948 353 N CB 1.556 40.059 38.487 0.026 0.000 1.111 353 N HN 0.554 nan 8.380 nan 0.000 0.485 354 V N 1.431 121.371 119.914 0.043 0.000 3.647 354 V HA 0.471 4.589 4.120 -0.002 0.000 0.279 354 V C 0.816 176.920 176.094 0.018 0.000 1.314 354 V CA -0.078 62.241 62.300 0.032 0.000 1.125 354 V CB -0.953 30.897 31.823 0.045 0.000 0.907 354 V HN 0.603 nan 8.190 nan 0.000 0.434 355 A N 1.503 124.330 122.820 0.013 0.000 2.450 355 A HA 0.703 5.021 4.320 -0.002 0.000 0.255 355 A C -0.044 177.524 177.584 -0.027 0.000 1.096 355 A CA -0.065 51.964 52.037 -0.015 0.000 0.778 355 A CB -0.054 18.935 19.000 -0.018 0.000 1.031 355 A HN 0.570 nan 8.150 nan 0.000 0.494 356 M N 4.077 123.653 119.600 -0.041 0.000 2.018 356 M HA 0.288 4.767 4.480 -0.002 0.000 0.311 356 M C -0.924 175.337 176.300 -0.065 0.000 0.928 356 M CA 0.061 55.335 55.300 -0.043 0.000 0.911 356 M CB 1.058 33.641 32.600 -0.028 0.000 1.447 356 M HN 0.536 nan 8.290 nan 0.000 0.407 357 L N 3.561 124.740 121.223 -0.074 0.000 2.416 357 L HA 0.162 4.501 4.340 -0.002 0.000 0.272 357 L C 1.080 177.895 176.870 -0.092 0.000 1.161 357 L CA -0.403 54.381 54.840 -0.094 0.000 0.845 357 L CB 0.697 42.697 42.059 -0.098 0.000 1.119 357 L HN 0.719 nan 8.230 nan 0.000 0.464 358 I N 0.752 121.268 120.570 -0.089 0.000 2.703 358 I HA -0.036 4.133 4.170 -0.002 0.000 0.259 358 I C 1.194 177.270 176.117 -0.069 0.000 1.151 358 I CA 0.803 62.062 61.300 -0.068 0.000 1.470 358 I CB -0.476 37.514 38.000 -0.016 0.000 1.112 358 I HN 0.546 nan 8.210 nan 0.000 0.437 359 T N 4.972 119.485 114.554 -0.069 0.000 2.775 359 T HA 0.086 4.435 4.350 -0.002 0.000 0.287 359 T C -1.033 173.625 174.700 -0.069 0.000 0.909 359 T CA -0.970 61.102 62.100 -0.046 0.000 1.081 359 T CB 0.941 69.768 68.868 -0.068 0.000 0.891 359 T HN 0.186 nan 8.240 nan 0.000 0.544 360 P HA -0.159 nan 4.420 nan 0.000 0.216 360 P C 0.424 177.682 177.300 -0.070 0.000 1.157 360 P CA 1.386 64.441 63.100 -0.074 0.000 0.880 360 P CB 0.281 31.946 31.700 -0.058 0.000 0.791 361 N N -0.503 118.155 118.700 -0.070 0.000 2.675 361 N HA 0.232 4.971 4.740 -0.002 0.000 0.254 361 N C -2.876 172.553 175.510 -0.135 0.000 1.224 361 N CA -2.215 50.769 53.050 -0.110 0.000 0.777 361 N CB 0.800 39.217 38.487 -0.117 0.000 1.256 361 N HN -0.072 nan 8.380 nan 0.000 0.531 362 P HA 0.166 nan 4.420 nan 0.000 0.270 362 P C -0.777 176.419 177.300 -0.172 0.000 1.242 362 P CA 0.122 63.145 63.100 -0.129 0.000 0.768 362 P CB 0.692 32.309 31.700 -0.138 0.000 0.820 363 T N 1.105 115.572 114.554 -0.145 0.000 2.864 363 T HA 0.539 4.888 4.350 -0.002 0.000 0.299 363 T C -0.447 174.228 174.700 -0.041 0.000 1.166 363 T CA -0.879 61.120 62.100 -0.168 0.000 1.007 363 T CB 1.259 69.917 68.868 -0.350 0.000 1.219 363 T HN 0.102 nan 8.240 nan 0.000 0.506 364 I N 2.534 123.093 120.570 -0.020 0.000 2.328 364 I HA 0.425 4.594 4.170 -0.002 0.000 0.287 364 I C 0.324 176.504 176.117 0.106 0.000 1.012 364 I CA -0.522 60.804 61.300 0.044 0.000 1.195 364 I CB 1.185 39.167 38.000 -0.030 0.000 1.350 364 I HN 0.730 nan 8.210 nan 0.000 0.464 365 E N 4.695 124.972 120.200 0.129 0.000 2.504 365 E HA 0.349 4.698 4.350 -0.002 0.000 0.253 365 E C 0.571 177.241 176.600 0.117 0.000 1.151 365 E CA -0.470 56.019 56.400 0.149 0.000 0.972 365 E CB 0.950 30.751 29.700 0.168 0.000 1.247 365 E HN 0.422 nan 8.360 nan 0.000 0.519 366 N N 0.542 119.299 118.700 0.095 0.000 2.290 366 N HA -0.098 4.641 4.740 -0.002 0.000 0.179 366 N C 1.261 176.813 175.510 0.070 0.000 1.016 366 N CA 0.452 53.546 53.050 0.073 0.000 0.871 366 N CB 0.076 38.591 38.487 0.047 0.000 0.987 366 N HN 0.415 nan 8.380 nan 0.000 0.431 367 N N 0.678 119.423 118.700 0.075 0.000 2.354 367 N HA -0.005 4.734 4.740 -0.002 0.000 0.179 367 N C 0.908 176.455 175.510 0.061 0.000 1.021 367 N CA 1.230 54.317 53.050 0.062 0.000 0.887 367 N CB 0.454 38.977 38.487 0.060 0.000 0.974 367 N HN 0.201 nan 8.380 nan 0.000 0.437 368 G N -1.365 107.481 108.800 0.077 0.000 2.586 368 G HA2 0.451 4.410 3.960 -0.002 0.000 0.105 368 G HA3 0.451 4.410 3.960 -0.002 0.000 0.105 368 G C -0.375 174.582 174.900 0.095 0.000 1.129 368 G CA 0.363 45.509 45.100 0.076 0.000 1.127 368 G HN 0.699 nan 8.290 nan 0.000 0.532 369 G N -2.101 106.754 108.800 0.092 0.000 2.610 369 G HA2 0.491 4.450 3.960 -0.002 0.000 0.304 369 G HA3 0.491 4.450 3.960 -0.002 0.000 0.304 369 G C 1.369 176.349 174.900 0.133 0.000 1.309 369 G CA 1.249 46.412 45.100 0.105 0.000 0.906 369 G HN 2.814 nan 8.290 nan 0.000 0.521 370 G N -1.921 106.955 108.800 0.126 0.000 2.195 370 G HA2 0.125 4.084 3.960 -0.002 0.000 0.224 370 G HA3 0.125 4.084 3.960 -0.002 0.000 0.224 370 G C 0.481 175.470 174.900 0.148 0.000 0.990 370 G CA 0.618 45.798 45.100 0.134 0.000 0.639 370 G HN 2.034 nan 8.290 nan 0.000 0.514 371 F N 1.887 121.845 119.950 0.014 0.000 2.412 371 F HA 0.743 5.269 4.527 -0.002 0.000 0.348 371 F C 0.248 176.036 175.800 -0.020 0.000 1.102 371 F CA -0.930 57.072 58.000 0.004 0.000 1.196 371 F CB 0.540 39.539 39.000 -0.001 0.000 1.144 371 F HN 0.065 nan 8.300 nan 0.000 0.541 372 I N 5.155 125.190 120.570 -0.891 0.000 2.571 372 I HA 0.281 4.450 4.170 -0.002 0.000 0.289 372 I C -1.108 174.513 176.117 -0.827 0.000 1.115 372 I CA -0.668 60.244 61.300 -0.646 0.000 1.045 372 I CB 2.147 39.946 38.000 -0.335 0.000 1.238 372 I HN 0.544 nan 8.210 nan 0.000 0.424 373 E N 7.603 127.473 120.200 -0.551 0.000 2.222 373 E HA 0.818 5.167 4.350 -0.002 0.000 0.267 373 E C -1.283 175.174 176.600 -0.238 0.000 0.884 373 E CA -0.731 55.441 56.400 -0.379 0.000 0.764 373 E CB 2.177 31.779 29.700 -0.163 0.000 1.169 373 E HN 0.639 nan 8.360 nan 0.000 0.413 374 M N 0.804 120.263 119.600 -0.234 0.000 2.773 374 M HA 0.426 4.905 4.480 -0.002 0.000 0.270 374 M C -1.731 174.467 176.300 -0.168 0.000 1.238 374 M CA -0.940 54.253 55.300 -0.177 0.000 0.832 374 M CB 2.146 34.637 32.600 -0.182 0.000 1.672 374 M HN 0.243 nan 8.290 nan 0.000 0.480 375 Q N 1.183 120.917 119.800 -0.109 0.000 2.309 375 Q HA 0.839 5.178 4.340 -0.002 0.000 0.264 375 Q C -1.644 174.319 176.000 -0.062 0.000 1.008 375 Q CA -0.785 54.973 55.803 -0.075 0.000 0.853 375 Q CB 2.994 31.714 28.738 -0.031 0.000 1.314 375 Q HN 0.641 nan 8.270 nan 0.000 0.448 376 L N 2.248 123.451 121.223 -0.033 0.000 2.371 376 L HA 0.588 4.927 4.340 -0.002 0.000 0.262 376 L C -2.382 174.506 176.870 0.029 0.000 1.006 376 L CA -2.387 52.458 54.840 0.008 0.000 0.818 376 L CB 2.023 44.111 42.059 0.047 0.000 1.354 376 L HN 0.396 nan 8.230 nan 0.000 0.415 377 P HA 0.114 nan 4.420 nan 0.000 0.270 377 P C -2.544 174.752 177.300 -0.007 0.000 1.223 377 P CA -0.828 62.282 63.100 0.016 0.000 0.785 377 P CB -0.212 31.504 31.700 0.026 0.000 0.923 378 P HA 0.235 nan 4.420 nan 0.000 0.272 378 P C 0.357 177.580 177.300 -0.129 0.000 1.230 378 P CA 0.552 63.575 63.100 -0.128 0.000 0.788 378 P CB 0.467 32.104 31.700 -0.105 0.000 0.949 379 G N 1.379 110.000 108.800 -0.299 0.000 2.428 379 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.202 379 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.202 379 G C -1.466 173.463 174.900 0.048 0.000 1.247 379 G CA -0.623 44.445 45.100 -0.053 0.000 1.020 379 G HN 0.520 nan 8.290 nan 0.000 0.529 380 D N 2.113 122.627 120.400 0.190 0.000 2.277 380 D HA 0.477 5.115 4.640 -0.002 0.000 0.249 380 D C 0.084 176.485 176.300 0.169 0.000 1.134 380 D CA 0.062 54.174 54.000 0.187 0.000 0.863 380 D CB 0.662 41.502 40.800 0.067 0.000 1.143 380 D HN 0.416 nan 8.370 nan 0.000 0.458 381 N N 1.750 120.553 118.700 0.171 0.000 2.405 381 N HA 0.524 5.263 4.740 -0.002 0.000 0.285 381 N C -0.602 174.995 175.510 0.144 0.000 1.262 381 N CA -0.572 52.578 53.050 0.168 0.000 0.773 381 N CB 2.295 40.890 38.487 0.180 0.000 1.490 381 N HN 0.254 nan 8.380 nan 0.000 0.486 382 I N 1.655 122.266 120.570 0.068 0.000 2.439 382 I HA 0.406 4.575 4.170 -0.002 0.000 0.285 382 I C -0.259 175.723 176.117 -0.225 0.000 1.021 382 I CA -0.553 60.693 61.300 -0.090 0.000 1.091 382 I CB 1.692 39.581 38.000 -0.185 0.000 1.242 382 I HN 0.269 nan 8.210 nan 0.000 0.439 383 I N 5.870 126.343 120.570 -0.162 0.000 2.472 383 I HA 0.242 4.411 4.170 -0.002 0.000 0.290 383 I C -1.065 174.928 176.117 -0.206 0.000 1.016 383 I CA -0.466 60.776 61.300 -0.096 0.000 1.348 383 I CB 0.758 38.768 38.000 0.017 0.000 1.417 383 I HN 0.394 nan 8.210 nan 0.000 0.521 384 Y N 4.492 124.860 120.300 0.113 0.000 2.332 384 Y HA 0.367 4.916 4.550 -0.002 0.000 0.326 384 Y C -0.259 175.620 175.900 -0.035 0.000 0.978 384 Y CA -0.795 57.344 58.100 0.066 0.000 1.205 384 Y CB 1.767 40.250 38.460 0.038 0.000 1.131 384 Y HN 0.150 nan 8.280 nan 0.000 0.462 385 V N 4.539 124.460 119.914 0.011 0.000 2.240 385 V HA 0.582 4.701 4.120 -0.002 0.000 0.265 385 V C 0.783 176.728 176.094 -0.249 0.000 1.073 385 V CA 0.307 62.433 62.300 -0.290 0.000 0.857 385 V CB 0.080 31.528 31.823 -0.626 0.000 1.114 385 V HN 1.121 nan 8.190 nan 0.000 0.469 386 G N 4.652 113.404 108.800 -0.080 0.000 2.536 386 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.277 386 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.277 386 G C 0.602 175.556 174.900 0.090 0.000 1.155 386 G CA 0.540 45.678 45.100 0.063 0.000 0.960 386 G HN 0.527 nan 8.290 nan 0.000 0.544 387 E N 0.006 120.281 120.200 0.126 0.000 2.452 387 E HA 0.242 4.591 4.350 -0.002 0.000 0.197 387 E C 0.894 177.597 176.600 0.170 0.000 1.022 387 E CA -0.321 56.152 56.400 0.121 0.000 0.890 387 E CB 0.372 30.124 29.700 0.086 0.000 0.918 387 E HN 0.346 nan 8.360 nan 0.000 0.496 388 L N 1.999 123.282 121.223 0.101 0.000 2.455 388 L HA 0.062 4.401 4.340 -0.002 0.000 0.272 388 L C 0.019 176.974 176.870 0.141 0.000 1.174 388 L CA 0.282 55.124 54.840 0.003 0.000 0.869 388 L CB 0.737 42.612 42.059 -0.307 0.000 1.130 388 L HN -0.073 nan 8.230 nan 0.000 0.474 389 S N 4.093 119.952 115.700 0.265 0.000 2.740 389 S HA 0.763 5.232 4.470 -0.002 0.000 0.300 389 S C -0.894 174.009 174.600 0.505 0.000 1.147 389 S CA -0.630 57.727 58.200 0.262 0.000 0.871 389 S CB 1.707 64.959 63.200 0.087 0.000 1.173 389 S HN 0.971 nan 8.310 nan 0.000 0.510 390 H N 0.042 119.193 119.070 0.136 0.000 3.120 390 H HA 0.246 4.801 4.556 -0.002 0.000 0.314 390 H C -1.691 173.628 175.328 -0.015 0.000 1.151 390 H CA -0.239 55.851 56.048 0.071 0.000 1.404 390 H CB 1.379 31.081 29.762 -0.100 0.000 2.031 390 H HN 0.862 nan 8.280 nan 0.000 0.513 391 Q N 2.437 122.375 119.800 0.229 0.000 2.306 391 Q HA 0.220 4.558 4.340 -0.002 0.000 0.241 391 Q C -0.508 175.719 176.000 0.379 0.000 0.948 391 Q CA -0.326 55.607 55.803 0.217 0.000 0.886 391 Q CB 2.207 31.000 28.738 0.090 0.000 1.227 391 Q HN 0.490 nan 8.270 nan 0.000 0.457 392 W N 3.797 125.143 121.300 0.076 0.000 3.211 392 W HA 0.332 4.991 4.660 -0.002 0.000 0.335 392 W C -2.440 174.135 176.519 0.092 0.000 1.113 392 W CA -0.820 56.549 57.345 0.041 0.000 1.235 392 W CB 1.099 30.524 29.460 -0.060 0.000 1.365 392 W HN 0.601 nan 8.180 nan 0.000 0.476 393 F N 6.073 125.406 119.950 -1.029 0.000 2.404 393 F HA 0.349 4.875 4.527 -0.002 0.000 0.354 393 F C -0.240 175.000 175.800 -0.932 0.000 1.122 393 F CA -0.342 57.215 58.000 -0.739 0.000 1.080 393 F CB 1.357 40.051 39.000 -0.509 0.000 1.131 393 F HN 0.324 nan 8.300 nan 0.000 0.471 394 Q N 6.484 125.625 119.800 -1.098 0.000 2.340 394 Q HA 0.248 4.587 4.340 -0.002 0.000 0.259 394 Q C -0.907 174.514 176.000 -0.965 0.000 0.964 394 Q CA -0.640 54.782 55.803 -0.635 0.000 0.900 394 Q CB 0.843 29.506 28.738 -0.124 0.000 1.228 394 Q HN 0.675 nan 8.270 nan 0.000 0.449 395 K N 1.660 121.673 120.400 -0.646 0.000 2.295 395 K HA 0.572 4.891 4.320 -0.002 0.000 0.270 395 K C 0.429 176.899 176.600 -0.216 0.000 1.011 395 K CA -0.345 55.701 56.287 -0.402 0.000 0.953 395 K CB 0.545 32.962 32.500 -0.137 0.000 0.956 395 K HN 0.568 nan 8.250 nan 0.000 0.477 396 G N 1.224 109.947 108.800 -0.127 0.000 2.653 396 G HA2 0.125 4.083 3.960 -0.002 0.000 0.265 396 G HA3 0.125 4.083 3.960 -0.002 0.000 0.265 396 G C -0.698 174.184 174.900 -0.029 0.000 1.237 396 G CA -0.946 44.116 45.100 -0.064 0.000 0.946 396 G HN 0.627 nan 8.290 nan 0.000 0.522 397 S N -1.122 114.573 115.700 -0.009 0.000 2.580 397 S HA 0.549 5.018 4.470 -0.002 0.000 0.274 397 S C 0.257 174.859 174.600 0.004 0.000 1.329 397 S CA -0.194 58.012 58.200 0.010 0.000 1.036 397 S CB 1.370 64.586 63.200 0.026 0.000 0.919 397 S HN 0.844 nan 8.310 nan 0.000 0.515 398 S N 0.358 116.061 115.700 0.006 0.000 2.565 398 S HA 0.426 4.894 4.470 -0.002 0.000 0.269 398 S C 0.193 174.775 174.600 -0.030 0.000 1.153 398 S CA -0.833 57.357 58.200 -0.018 0.000 0.835 398 S CB 0.675 63.862 63.200 -0.021 0.000 1.122 398 S HN 0.722 nan 8.310 nan 0.000 0.462 399 I N 0.709 121.230 120.570 -0.082 0.000 3.883 399 I HA 0.683 4.852 4.170 -0.002 0.000 0.326 399 I C 0.843 176.905 176.117 -0.091 0.000 1.283 399 I CA 0.233 61.459 61.300 -0.123 0.000 1.161 399 I CB -0.229 37.583 38.000 -0.313 0.000 1.012 399 I HN 0.919 nan 8.210 nan 0.000 0.421 400 G N 1.301 110.011 108.800 -0.151 0.000 2.354 400 G HA2 0.029 3.988 3.960 -0.002 0.000 0.582 400 G HA3 0.029 3.988 3.960 -0.002 0.000 0.582 400 G C -0.850 173.984 174.900 -0.111 0.000 1.316 400 G CA -1.006 43.855 45.100 -0.398 0.000 0.995 400 G HN 0.259 nan 8.290 nan 0.000 0.573 401 R N 0.000 120.457 120.500 -0.072 0.000 2.786 401 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 401 R CA 0.000 56.177 56.100 0.129 0.000 0.921 401 R CB 0.000 30.337 30.300 0.061 0.000 0.687 401 R HN 0.000 nan 8.270 nan 0.000 0.535