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 1hgg_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 0.313 120.713 120.400 0.000 0.000 2.197 2 D HA 0.287 nan 4.640 nan 0.000 0.290 2 D C -0.058 176.242 176.300 0.000 0.000 1.145 2 D CA 0.862 54.863 54.000 0.000 0.000 1.061 2 D CB 0.548 41.348 40.800 0.000 0.000 1.151 2 D HN 0.232 8.602 8.370 0.000 0.000 0.504 3 L N -4.141 117.082 121.223 0.000 0.000 2.808 3 L HA 0.523 nan 4.340 nan 0.000 0.222 3 L C -1.886 174.984 176.870 0.000 0.000 2.023 3 L CA -1.106 53.734 54.840 0.000 0.000 2.647 3 L CB -0.619 41.440 42.059 0.000 0.000 2.689 3 L HN -0.306 7.925 8.230 0.000 0.000 0.616 4 P HA -0.032 nan 4.420 nan 0.000 0.258 4 P C -0.720 176.581 177.300 0.000 0.000 1.563 4 P CA -0.245 62.855 63.100 0.000 0.000 1.241 4 P CB -1.889 29.811 31.700 0.000 0.000 1.811 5 G N 2.961 111.762 108.800 0.000 0.000 2.469 5 G HA2 -0.150 nan 3.960 nan 0.000 0.293 5 G HA3 -0.150 nan 3.960 nan 0.000 0.293 5 G C -0.125 174.775 174.900 0.000 0.000 0.982 5 G CA 0.133 45.233 45.100 0.000 0.000 1.401 5 G HN 0.038 8.296 8.290 0.000 0.032 0.453 6 N N 3.132 121.833 118.700 0.000 0.000 2.254 6 N HA -0.130 nan 4.740 nan 0.000 0.190 6 N C -0.059 175.451 175.510 0.000 0.000 1.107 6 N CA -0.124 52.926 53.050 0.000 0.000 0.869 6 N CB 0.673 39.160 38.487 0.000 0.000 0.983 6 N HN 0.013 8.393 8.380 0.000 0.000 0.487 7 D N 0.639 121.039 120.400 0.000 0.000 2.441 7 D HA -0.100 nan 4.640 nan 0.000 0.243 7 D C -0.557 175.743 176.300 0.000 0.000 1.257 7 D CA -0.352 53.648 54.000 0.000 0.000 1.027 7 D CB -0.963 39.837 40.800 0.000 0.000 1.084 7 D HN 0.033 8.403 8.370 0.000 0.000 0.514 8 N N 6.000 124.700 118.700 0.000 0.000 3.127 8 N HA -0.053 nan 4.740 nan 0.000 0.317 8 N C -0.532 174.978 175.510 0.000 0.000 1.242 8 N CA 0.398 53.448 53.050 0.000 0.000 1.203 8 N CB -0.397 38.090 38.487 0.000 0.000 1.462 8 N HN -0.125 8.226 8.380 0.000 0.030 0.546 9 S N 1.707 117.407 115.700 0.000 0.000 2.766 9 S HA 0.425 nan 4.470 nan 0.000 0.307 9 S C -0.511 174.089 174.600 0.000 0.000 1.121 9 S CA -0.456 57.744 58.200 0.000 0.000 0.980 9 S CB 1.727 64.927 63.200 0.000 0.000 1.159 9 S HN -0.211 8.051 8.310 0.000 0.048 0.546 10 T N -4.225 110.329 114.554 0.000 0.000 2.864 10 T HA 0.848 nan 4.350 nan 0.000 0.289 10 T C -1.635 173.065 174.700 0.000 0.000 1.082 10 T CA -1.098 61.002 62.100 0.001 0.000 1.009 10 T CB 1.994 70.862 68.868 0.001 0.000 1.234 10 T HN 0.506 8.746 8.240 0.000 0.000 0.526 11 A N -0.690 122.130 122.820 0.001 0.000 2.532 11 A HA 0.447 nan 4.320 nan 0.000 0.290 11 A C -1.201 176.383 177.584 0.001 0.000 1.143 11 A CA -0.363 51.674 52.037 0.001 0.000 0.728 11 A CB 1.505 20.505 19.000 0.001 0.000 1.317 11 A HN -0.043 8.107 8.150 0.001 0.000 0.414 12 T N 1.599 116.153 114.554 0.000 0.000 2.861 12 T HA 0.255 nan 4.350 nan 0.000 0.287 12 T C -1.233 173.467 174.700 0.001 0.000 1.003 12 T CA 0.216 62.316 62.100 0.001 0.000 0.977 12 T CB 1.098 69.966 68.868 0.000 0.000 0.996 12 T HN -0.115 8.125 8.240 0.000 0.000 0.448 13 L N 4.504 125.728 121.223 0.001 0.000 2.381 13 L HA 0.335 nan 4.340 nan 0.000 0.274 13 L C -0.698 176.174 176.870 0.002 0.000 0.988 13 L CA 0.001 54.842 54.840 0.002 0.000 0.824 13 L CB 1.566 43.626 42.059 0.002 0.000 1.263 13 L HN 0.095 8.326 8.230 0.002 0.000 0.410 14 C N 4.381 123.682 119.300 0.001 0.000 2.455 14 C HA 0.321 nan 4.460 nan 0.000 0.320 14 C C -0.421 174.572 174.990 0.004 0.000 1.226 14 C CA -0.718 58.301 59.018 0.002 0.000 1.569 14 C CB 1.132 28.871 27.740 -0.002 0.000 2.200 14 C HN 0.192 8.422 8.230 0.000 0.000 0.491 15 L N 2.553 123.782 121.223 0.010 0.000 2.360 15 L HA 0.324 nan 4.340 nan 0.000 0.271 15 L C 0.400 177.282 176.870 0.020 0.000 1.057 15 L CA 0.191 55.041 54.840 0.017 0.000 0.803 15 L CB 0.884 42.958 42.059 0.025 0.000 1.207 15 L HN 0.360 8.598 8.230 0.013 0.000 0.445 16 G N -0.285 108.528 108.800 0.022 0.000 2.663 16 G HA2 0.142 nan 3.960 nan 0.000 0.299 16 G HA3 0.142 nan 3.960 nan 0.000 0.299 16 G C -2.173 172.754 174.900 0.046 0.000 1.372 16 G CA -0.178 44.919 45.100 -0.005 0.000 0.781 16 G HN 0.143 8.447 8.290 0.025 0.000 0.491 17 H N -2.487 116.609 119.070 0.044 0.000 2.946 17 H HA 0.426 nan 4.556 nan 0.000 0.365 17 H C -1.195 174.221 175.328 0.146 0.000 1.197 17 H CA -0.843 55.247 56.048 0.071 0.000 1.131 17 H CB 0.931 30.740 29.762 0.078 0.000 1.849 17 H HN 0.416 8.391 8.280 -0.510 0.000 0.555 18 H N 0.502 119.629 119.070 0.095 0.000 2.703 18 H HA 0.100 nan 4.556 nan 0.000 0.377 18 H C -1.634 173.740 175.328 0.077 0.000 1.392 18 H CA -0.651 55.422 56.048 0.041 0.000 1.458 18 H CB 0.629 30.419 29.762 0.047 0.000 1.529 18 H HN 0.359 8.839 8.280 0.334 0.000 0.619 19 A N -1.969 120.779 122.820 -0.120 0.000 2.604 19 A HA 0.309 nan 4.320 nan 0.000 0.295 19 A C -1.686 175.780 177.584 -0.196 0.000 1.067 19 A CA -0.421 51.519 52.037 -0.161 0.000 0.683 19 A CB 2.748 21.716 19.000 -0.054 0.000 1.281 19 A HN -0.086 8.016 8.150 -0.081 0.000 0.407 20 V N -4.976 114.834 119.914 -0.173 0.000 2.815 20 V HA 0.680 nan 4.120 nan 0.000 0.314 20 V C -2.001 174.054 176.094 -0.065 0.000 1.064 20 V CA -3.756 58.474 62.300 -0.117 0.000 0.952 20 V CB 0.753 32.505 31.823 -0.118 0.000 1.020 20 V HN 0.594 9.101 8.190 -0.149 -0.407 0.439 21 P HA -0.038 nan 4.420 nan 0.000 0.216 21 P C -0.623 176.662 177.300 -0.024 0.000 1.153 21 P CA 2.053 65.136 63.100 -0.028 0.000 0.844 21 P CB 0.209 31.896 31.700 -0.021 0.000 0.787 22 N N -1.371 117.315 118.700 -0.024 0.000 2.158 22 N HA -0.154 nan 4.740 nan 0.000 0.190 22 N C 0.470 175.969 175.510 -0.019 0.000 1.060 22 N CA 0.737 53.776 53.050 -0.018 0.000 0.872 22 N CB -0.287 38.191 38.487 -0.014 0.000 1.055 22 N HN 0.086 8.449 8.380 -0.028 0.000 0.452 23 G N -0.280 108.507 108.800 -0.023 0.000 2.758 23 G HA2 -0.374 nan 3.960 nan 0.000 0.686 23 G HA3 -0.374 nan 3.960 nan 0.000 0.686 23 G C -1.625 173.269 174.900 -0.010 0.000 1.389 23 G CA -0.258 44.830 45.100 -0.019 0.000 0.845 23 G HN -0.255 8.020 8.290 -0.025 0.000 0.572 24 T N 1.175 115.725 114.554 -0.006 0.000 2.933 24 T HA 0.198 nan 4.350 nan 0.000 0.305 24 T C -0.992 173.708 174.700 -0.000 0.000 1.092 24 T CA -0.736 61.363 62.100 -0.001 0.000 1.008 24 T CB 2.815 71.684 68.868 0.002 0.000 1.102 24 T HN 0.206 8.443 8.240 -0.006 0.000 0.469 25 L N 5.144 126.367 121.223 -0.000 0.000 2.326 25 L HA 0.696 nan 4.340 nan 0.000 0.278 25 L C -0.901 175.969 176.870 0.000 0.000 1.092 25 L CA -0.128 54.712 54.840 -0.001 0.000 0.810 25 L CB 0.334 42.392 42.059 -0.002 0.000 1.153 25 L HN 0.174 8.404 8.230 -0.000 0.000 0.439 26 V N -2.410 117.504 119.914 0.000 0.000 3.102 26 V HA 0.627 nan 4.120 nan 0.000 0.312 26 V C -1.823 174.270 176.094 -0.002 0.000 1.135 26 V CA -3.363 58.937 62.300 0.001 0.000 1.022 26 V CB 3.505 35.330 31.823 0.004 0.000 1.056 26 V HN 0.944 9.030 8.190 -0.000 0.104 0.436 27 K N 0.422 120.819 120.400 -0.004 0.000 2.087 27 K HA 0.664 nan 4.320 nan 0.000 0.255 27 K C -0.393 176.204 176.600 -0.005 0.000 0.988 27 K CA -0.189 56.094 56.287 -0.007 0.000 0.915 27 K CB 1.483 33.975 32.500 -0.012 0.000 1.043 27 K HN 0.351 8.599 8.250 -0.003 0.000 0.457 28 T N 0.859 115.409 114.554 -0.006 0.000 2.778 28 T HA 0.302 nan 4.350 nan 0.000 0.293 28 T C -0.287 174.409 174.700 -0.006 0.000 1.144 28 T CA -0.949 61.148 62.100 -0.005 0.000 1.010 28 T CB 1.970 70.836 68.868 -0.004 0.000 1.325 28 T HN 0.286 8.522 8.240 -0.007 0.000 0.515 29 I N 1.149 121.716 120.570 -0.005 0.000 2.252 29 I HA -0.079 nan 4.170 nan 0.000 0.245 29 I C 1.405 177.518 176.117 -0.006 0.000 1.102 29 I CA 2.157 63.454 61.300 -0.005 0.000 1.385 29 I CB -0.649 37.349 38.000 -0.004 0.000 1.064 29 I HN 0.222 8.430 8.210 -0.004 0.000 0.414 30 T N -5.511 109.040 114.554 -0.005 0.000 3.044 30 T HA 0.110 nan 4.350 nan 0.000 0.250 30 T C -0.644 174.053 174.700 -0.005 0.000 1.081 30 T CA 0.442 62.540 62.100 -0.004 0.000 1.040 30 T CB 0.295 69.161 68.868 -0.004 0.000 0.962 30 T HN -0.125 8.113 8.240 -0.004 0.000 0.506 31 D N -0.277 120.120 120.400 -0.005 0.000 2.581 31 D HA 0.208 nan 4.640 nan 0.000 0.232 31 D C -1.181 175.116 176.300 -0.006 0.000 1.143 31 D CA -0.999 52.998 54.000 -0.005 0.000 0.881 31 D CB 3.147 43.945 40.800 -0.004 0.000 1.500 31 D HN -0.540 7.827 8.370 -0.005 0.000 0.458 32 D N -2.116 118.280 120.400 -0.006 0.000 2.469 32 D HA 0.078 nan 4.640 nan 0.000 0.213 32 D C -0.891 175.405 176.300 -0.007 0.000 1.135 32 D CA 0.109 54.104 54.000 -0.008 0.000 0.834 32 D CB 1.128 41.922 40.800 -0.010 0.000 1.009 32 D HN 0.087 8.453 8.370 -0.006 0.000 0.507 33 Q N -0.562 119.235 119.800 -0.005 0.000 2.414 33 Q HA 0.310 nan 4.340 nan 0.000 0.256 33 Q C -1.894 174.104 176.000 -0.003 0.000 0.974 33 Q CA -0.878 54.922 55.803 -0.004 0.000 0.723 33 Q CB 2.962 31.698 28.738 -0.004 0.000 1.281 33 Q HN -0.341 7.926 8.270 -0.005 0.000 0.470 34 I N 3.182 123.751 120.570 -0.002 0.000 2.569 34 I HA 0.271 nan 4.170 nan 0.000 0.296 34 I C -2.582 173.535 176.117 -0.000 0.000 1.028 34 I CA -2.039 59.261 61.300 -0.001 0.000 1.082 34 I CB 4.080 42.079 38.000 -0.002 0.000 1.264 34 I HN 0.561 8.770 8.210 -0.002 0.000 0.429 35 E N 7.274 127.474 120.200 0.000 0.000 2.227 35 E HA 0.651 nan 4.350 nan 0.000 0.282 35 E C -1.386 175.214 176.600 0.000 0.000 1.015 35 E CA -1.143 55.257 56.400 -0.000 0.000 0.823 35 E CB 2.029 31.728 29.700 -0.001 0.000 1.081 35 E HN 0.067 8.427 8.360 0.001 0.000 0.396 36 V N 0.608 120.522 119.914 0.000 0.000 3.046 36 V HA 0.761 nan 4.120 nan 0.000 0.316 36 V C 0.196 176.289 176.094 -0.003 0.000 1.104 36 V CA -2.972 59.330 62.300 0.003 0.000 1.006 36 V CB 2.420 34.249 31.823 0.009 0.000 1.058 36 V HN 0.666 8.750 8.190 -0.000 0.106 0.440 37 T N 3.642 118.195 114.554 -0.003 0.000 2.737 37 T HA -0.294 nan 4.350 nan 0.000 0.269 37 T C -0.220 174.477 174.700 -0.006 0.000 1.040 37 T CA 4.556 66.639 62.100 -0.028 0.000 1.142 37 T CB 0.020 68.890 68.868 0.003 0.000 0.861 37 T HN 0.694 8.942 8.240 0.012 0.000 0.456 38 N N -2.946 115.764 118.700 0.016 0.000 2.935 38 N HA 0.084 nan 4.740 nan 0.000 0.248 38 N C -2.629 172.893 175.510 0.020 0.000 1.276 38 N CA -0.121 52.940 53.050 0.019 0.000 0.906 38 N CB 2.806 41.313 38.487 0.034 0.000 1.564 38 N HN -0.493 7.874 8.380 0.021 0.026 0.500 39 A N -0.184 122.647 122.820 0.017 0.000 2.583 39 A HA 0.660 nan 4.320 nan 0.000 0.289 39 A C -2.312 175.282 177.584 0.018 0.000 1.151 39 A CA -1.222 50.826 52.037 0.018 0.000 0.695 39 A CB 3.454 22.462 19.000 0.014 0.000 1.290 39 A HN 0.190 8.350 8.150 0.016 0.000 0.419 40 T N -1.406 113.160 114.554 0.020 0.000 2.909 40 T HA 0.263 nan 4.350 nan 0.000 0.299 40 T C -2.389 172.326 174.700 0.026 0.000 1.073 40 T CA -1.048 61.065 62.100 0.020 0.000 0.999 40 T CB 3.010 71.888 68.868 0.018 0.000 1.098 40 T HN 0.403 8.549 8.240 0.022 0.107 0.477 41 E N 5.364 125.579 120.200 0.026 0.000 2.259 41 E HA 0.411 nan 4.350 nan 0.000 0.281 41 E C -0.950 175.678 176.600 0.046 0.000 1.027 41 E CA -0.729 55.691 56.400 0.034 0.000 0.838 41 E CB 0.536 30.253 29.700 0.028 0.000 1.066 41 E HN 0.276 8.649 8.360 0.021 0.000 0.401 42 L N 4.807 126.076 121.223 0.077 0.000 2.664 42 L HA 0.254 nan 4.340 nan 0.000 0.233 42 L C -1.203 175.764 176.870 0.161 0.000 1.113 42 L CA 0.042 54.952 54.840 0.116 0.000 0.896 42 L CB 1.251 43.435 42.059 0.209 0.000 1.163 42 L HN 0.508 8.785 8.230 0.078 0.000 0.497 43 V N -0.777 119.209 119.914 0.119 0.000 2.328 43 V HA 0.174 nan 4.120 nan 0.000 0.278 43 V C -1.358 174.774 176.094 0.065 0.000 1.021 43 V CA -1.881 60.485 62.300 0.110 0.000 0.838 43 V CB -0.120 31.738 31.823 0.057 0.000 0.999 43 V HN -0.655 7.847 8.190 0.083 -0.262 0.447 44 Q N 8.116 127.954 119.800 0.064 0.000 2.293 44 Q HA 0.062 nan 4.340 nan 0.000 0.263 44 Q C -0.314 175.716 176.000 0.051 0.000 1.002 44 Q CA -0.556 55.276 55.803 0.049 0.000 0.910 44 Q CB 0.740 29.506 28.738 0.047 0.000 1.185 44 Q HN 0.699 8.916 8.270 0.079 0.100 0.401 45 S N 5.385 121.111 115.700 0.042 0.000 2.843 45 S HA 0.320 nan 4.470 nan 0.000 0.249 45 S C -1.116 173.510 174.600 0.043 0.000 1.047 45 S CA -0.568 57.657 58.200 0.042 0.000 1.042 45 S CB -0.103 63.115 63.200 0.029 0.000 0.936 45 S HN 0.333 8.665 8.310 0.036 0.000 0.531 46 S N -0.062 115.664 115.700 0.044 0.000 2.562 46 S HA 0.056 nan 4.470 nan 0.000 0.274 46 S C -1.756 172.868 174.600 0.040 0.000 1.160 46 S CA -0.464 57.759 58.200 0.038 0.000 0.933 46 S CB 1.907 65.125 63.200 0.030 0.000 1.100 46 S HN -0.639 7.697 8.310 0.045 0.000 0.468 47 S N 0.883 116.607 115.700 0.039 0.000 2.687 47 S HA 0.328 nan 4.470 nan 0.000 0.283 47 S C 1.343 175.961 174.600 0.031 0.000 1.170 47 S CA -1.611 56.611 58.200 0.038 0.000 1.008 47 S CB 1.579 64.803 63.200 0.040 0.000 1.026 47 S HN -0.075 8.258 8.310 0.037 0.000 0.541 48 T N 0.342 114.914 114.554 0.030 0.000 2.995 48 T HA 0.070 nan 4.350 nan 0.000 0.269 48 T C 1.422 176.135 174.700 0.022 0.000 1.091 48 T CA 0.197 62.312 62.100 0.024 0.000 1.128 48 T CB 0.278 69.161 68.868 0.024 0.000 0.891 48 T HN 0.135 8.395 8.240 0.033 0.000 0.492 49 G N 2.232 111.046 108.800 0.024 0.000 2.176 49 G HA2 -0.410 nan 3.960 nan 0.000 0.253 49 G HA3 -0.410 nan 3.960 nan 0.000 0.253 49 G C -1.328 173.582 174.900 0.018 0.000 0.979 49 G CA -0.103 45.009 45.100 0.020 0.000 0.641 49 G HN -0.100 8.173 8.290 0.028 0.034 0.530 50 K N -0.817 119.595 120.400 0.020 0.000 2.464 50 K HA 0.329 nan 4.320 nan 0.000 0.253 50 K C -1.602 175.012 176.600 0.023 0.000 0.933 50 K CA -1.369 54.928 56.287 0.017 0.000 0.801 50 K CB 3.602 36.111 32.500 0.015 0.000 1.271 50 K HN -0.583 7.624 8.250 0.023 0.057 0.430 51 I N 3.260 123.842 120.570 0.020 0.000 2.301 51 I HA 0.111 nan 4.170 nan 0.000 0.292 51 I C -0.881 175.254 176.117 0.031 0.000 1.046 51 I CA -0.896 60.422 61.300 0.029 0.000 1.282 51 I CB 0.695 38.705 38.000 0.015 0.000 1.409 51 I HN 0.774 8.884 8.210 0.013 0.108 0.484 52 c N 9.307 127.933 118.600 0.043 0.000 2.648 52 c HA -0.097 nan 4.570 nan 0.000 0.419 52 c C 0.305 174.422 174.090 0.044 0.000 1.352 52 c CA 0.503 56.855 56.329 0.038 0.000 1.816 52 c CB -1.088 41.446 42.510 0.040 0.000 2.598 52 c HN 0.127 8.389 8.230 0.053 0.000 0.598 53 N N 3.571 122.289 118.700 0.029 0.000 2.375 53 N HA -0.207 nan 4.740 nan 0.000 0.220 53 N C -0.777 174.749 175.510 0.027 0.000 1.170 53 N CA -0.345 52.724 53.050 0.030 0.000 0.833 53 N CB 0.138 38.636 38.487 0.017 0.000 1.069 53 N HN 0.649 9.042 8.380 0.021 0.000 0.479 54 N N -1.823 116.888 118.700 0.019 0.000 2.446 54 N HA 0.271 nan 4.740 nan 0.000 0.272 54 N C -2.423 173.052 175.510 -0.059 0.000 1.127 54 N CA -1.388 51.651 53.050 -0.018 0.000 0.896 54 N CB 3.455 41.933 38.487 -0.015 0.000 1.658 54 N HN -0.839 7.454 8.380 0.030 0.105 0.483 55 P HA 0.020 nan 4.420 nan 0.000 0.249 55 P C -0.898 176.261 177.300 -0.234 0.000 1.229 55 P CA 0.752 63.728 63.100 -0.208 0.000 0.788 55 P CB 0.268 31.827 31.700 -0.235 0.000 1.072 56 H N -1.554 117.571 119.070 0.090 0.000 2.495 56 H HA 0.169 nan 4.556 nan 0.000 0.350 56 H C -0.798 174.576 175.328 0.076 0.000 1.202 56 H CA -0.952 55.165 56.048 0.115 0.000 1.322 56 H CB 1.333 31.218 29.762 0.205 0.000 1.544 56 H HN -0.168 7.984 8.280 -0.129 0.051 0.565 57 R N 2.548 123.168 120.500 0.200 0.000 2.248 57 R HA 0.086 nan 4.340 nan 0.000 0.337 57 R C -0.880 175.498 176.300 0.131 0.000 1.106 57 R CA -0.593 55.588 56.100 0.134 0.000 0.959 57 R CB -0.344 30.030 30.300 0.123 0.000 1.075 57 R HN 0.152 8.923 8.270 0.236 -0.360 0.480 58 I N 5.841 126.462 120.570 0.085 0.000 2.342 58 I HA 0.203 nan 4.170 nan 0.000 0.291 58 I C -0.966 175.154 176.117 0.004 0.000 1.010 58 I CA -2.113 59.204 61.300 0.029 0.000 1.308 58 I CB -0.209 37.794 38.000 0.005 0.000 1.400 58 I HN 0.086 8.341 8.210 0.074 0.000 0.488 59 L N 8.670 129.860 121.223 -0.057 0.000 2.276 59 L HA 0.281 nan 4.340 nan 0.000 0.286 59 L C -2.134 174.511 176.870 -0.374 0.000 1.024 59 L CA -1.505 53.258 54.840 -0.128 0.000 0.826 59 L CB 2.696 44.719 42.059 -0.060 0.000 1.211 59 L HN 0.563 8.740 8.230 -0.088 0.000 0.422 60 D N 6.574 126.836 120.400 -0.231 0.000 2.312 60 D HA 0.189 nan 4.640 nan 0.000 0.252 60 D C 0.550 176.683 176.300 -0.278 0.000 1.150 60 D CA -0.397 53.452 54.000 -0.252 0.000 0.870 60 D CB 1.383 42.119 40.800 -0.108 0.000 1.153 60 D HN 0.322 8.623 8.370 -0.116 0.000 0.457 61 G N 4.097 112.586 108.800 -0.519 0.000 2.744 61 G HA2 -0.075 nan 3.960 nan 0.000 0.211 61 G HA3 -0.075 nan 3.960 nan 0.000 0.211 61 G C 0.331 175.238 174.900 0.012 0.000 1.143 61 G CA 0.032 44.839 45.100 -0.490 0.000 0.788 61 G HN 0.338 8.319 8.290 -0.515 0.000 0.534 62 I N -0.229 120.362 120.570 0.036 0.000 4.907 62 I HA -0.683 nan 4.170 nan 0.000 0.038 62 I C -1.117 175.055 176.117 0.091 0.000 0.635 62 I CA 2.044 63.395 61.300 0.085 0.000 0.208 62 I CB -1.941 36.143 38.000 0.139 0.000 0.321 62 I HN 0.158 8.616 8.210 -0.042 -0.272 0.150 63 D N 0.827 121.311 120.400 0.140 0.000 2.491 63 D HA 0.083 nan 4.640 nan 0.000 0.228 63 D C -0.632 175.680 176.300 0.020 0.000 1.183 63 D CA -1.275 52.804 54.000 0.132 0.000 0.827 63 D CB -0.885 40.089 40.800 0.288 0.000 0.989 63 D HN -0.041 8.436 8.370 0.178 0.000 0.494 64 c N -0.234 118.344 118.600 -0.036 0.000 2.382 64 c HA 0.534 nan 4.570 nan 0.000 0.327 64 c C -0.144 173.871 174.090 -0.125 0.000 1.250 64 c CA -0.728 55.495 56.329 -0.176 0.000 1.707 64 c CB 1.871 44.207 42.510 -0.289 0.000 2.272 64 c HN -0.235 7.811 8.230 0.013 0.191 0.506 65 T N -0.006 114.482 114.554 -0.110 0.000 2.816 65 T HA 0.301 nan 4.350 nan 0.000 0.282 65 T C 0.745 175.261 174.700 -0.307 0.000 0.993 65 T CA -1.506 60.533 62.100 -0.103 0.000 0.994 65 T CB 1.455 70.310 68.868 -0.023 0.000 1.025 65 T HN 0.251 8.433 8.240 -0.098 0.000 0.529 66 L N 0.815 121.693 121.223 -0.575 0.000 2.046 66 L HA -0.185 nan 4.340 nan 0.000 0.208 66 L C 1.136 177.630 176.870 -0.626 0.000 1.077 66 L CA 3.325 57.555 54.840 -1.017 0.000 0.747 66 L CB 0.049 41.311 42.059 -1.328 0.000 0.896 66 L HN -0.079 8.136 8.230 -0.470 -0.267 0.432 67 I N -2.047 118.250 120.570 -0.455 0.000 2.226 67 I HA -0.505 nan 4.170 nan 0.000 0.245 67 I C 2.032 177.966 176.117 -0.304 0.000 1.100 67 I CA 2.671 63.733 61.300 -0.396 0.000 1.374 67 I CB -1.621 36.181 38.000 -0.331 0.000 1.057 67 I HN -0.127 7.844 8.210 -0.397 0.000 0.413 68 D N -0.146 120.148 120.400 -0.176 0.000 2.144 68 D HA -0.270 nan 4.640 nan 0.000 0.199 68 D C 2.348 178.544 176.300 -0.174 0.000 0.984 68 D CA 3.634 57.561 54.000 -0.120 0.000 0.834 68 D CB -0.412 40.361 40.800 -0.045 0.000 0.955 68 D HN -0.703 7.598 8.370 -0.115 0.000 0.465 69 A N -0.311 122.349 122.820 -0.267 0.000 1.933 69 A HA -0.205 nan 4.320 nan 0.000 0.218 69 A C 1.604 179.103 177.584 -0.141 0.000 1.175 69 A CA 2.931 54.836 52.037 -0.220 0.000 0.628 69 A CB -0.458 18.286 19.000 -0.427 0.000 0.814 69 A HN -0.331 7.541 8.150 -0.337 0.076 0.444 70 L N -1.857 119.208 121.223 -0.263 0.000 2.005 70 L HA -0.240 nan 4.340 nan 0.000 0.207 70 L C 1.479 178.257 176.870 -0.153 0.000 1.072 70 L CA 2.869 57.532 54.840 -0.295 0.000 0.744 70 L CB 0.024 41.772 42.059 -0.519 0.000 0.895 70 L HN -0.383 7.540 8.230 -0.356 0.093 0.433 71 L N -5.049 116.024 121.223 -0.248 0.000 2.131 71 L HA -0.289 nan 4.340 nan 0.000 0.210 71 L C 0.914 177.767 176.870 -0.029 0.000 1.092 71 L CA 1.946 56.625 54.840 -0.269 0.000 0.759 71 L CB 0.435 42.077 42.059 -0.694 0.000 0.903 71 L HN 0.132 8.171 8.230 -0.318 0.000 0.435 72 G N -5.338 103.481 108.800 0.032 0.000 2.288 72 G HA2 -0.463 nan 3.960 nan 0.000 0.205 72 G HA3 -0.463 nan 3.960 nan 0.000 0.205 72 G C -1.599 173.377 174.900 0.127 0.000 1.071 72 G CA -0.678 44.468 45.100 0.075 0.000 0.788 72 G HN -0.029 8.230 8.290 -0.031 0.013 0.491 73 D N 1.934 122.423 120.400 0.148 0.000 2.533 73 D HA 0.027 nan 4.640 nan 0.000 0.236 73 D C -0.239 176.069 176.300 0.013 0.000 1.137 73 D CA -0.778 53.259 54.000 0.062 0.000 0.867 73 D CB 0.822 41.677 40.800 0.091 0.000 1.170 73 D HN -0.595 7.846 8.370 0.117 0.000 0.474 74 P HA -0.329 nan 4.420 nan 0.000 0.219 74 P C 1.177 178.529 177.300 0.086 0.000 1.161 74 P CA 2.719 65.849 63.100 0.050 0.000 0.909 74 P CB -0.061 31.673 31.700 0.057 0.000 0.793 75 H N -4.719 114.368 119.070 0.028 0.000 2.559 75 H HA 0.004 nan 4.556 nan 0.000 0.273 75 H C 0.831 176.192 175.328 0.054 0.000 1.000 75 H CA 2.250 58.322 56.048 0.040 0.000 1.195 75 H CB -0.821 28.964 29.762 0.039 0.000 1.368 75 H HN -0.046 8.661 8.280 0.256 -0.273 0.592 76 c N 0.377 118.832 118.600 -0.241 0.000 2.780 76 c HA 0.277 nan 4.570 nan 0.000 0.287 76 c C 0.399 174.558 174.090 0.115 0.000 1.288 76 c CA -0.888 55.404 56.329 -0.061 0.000 1.713 76 c CB -0.875 41.545 42.510 -0.150 0.000 1.955 76 c HN 0.129 8.074 8.230 -0.169 0.184 0.613 77 D N 2.100 122.526 120.400 0.043 0.000 2.309 77 D HA -0.165 nan 4.640 nan 0.000 0.212 77 D C 1.717 178.026 176.300 0.015 0.000 0.968 77 D CA 3.321 57.348 54.000 0.045 0.000 0.882 77 D CB -0.393 40.426 40.800 0.031 0.000 0.918 77 D HN 0.091 8.310 8.370 0.023 0.165 0.503 78 V N -0.886 118.987 119.914 -0.068 0.000 2.380 78 V HA -0.315 nan 4.120 nan 0.000 0.251 78 V C 1.751 177.675 176.094 -0.283 0.000 1.063 78 V CA 2.872 65.021 62.300 -0.252 0.000 1.055 78 V CB -0.524 30.982 31.823 -0.528 0.000 0.657 78 V HN -0.281 7.828 8.190 -0.046 0.053 0.455 79 F N -3.948 116.014 119.950 0.020 0.000 2.804 79 F HA 0.060 nan 4.527 nan 0.000 0.303 79 F C 0.020 175.879 175.800 0.097 0.000 1.154 79 F CA 0.289 58.329 58.000 0.067 0.000 1.401 79 F CB -0.573 38.474 39.000 0.077 0.000 1.106 79 F HN -0.405 7.966 8.300 0.173 0.033 0.568 80 Q N 0.002 119.913 119.800 0.186 0.000 2.330 80 Q HA -0.283 nan 4.340 nan 0.000 0.279 80 Q C 0.052 176.154 176.000 0.169 0.000 1.024 80 Q CA 1.457 57.360 55.803 0.167 0.000 0.900 80 Q CB -0.040 28.757 28.738 0.097 0.000 1.221 80 Q HN -0.683 7.582 8.270 0.109 0.070 0.396 81 N N -1.518 117.302 118.700 0.200 0.000 2.713 81 N HA -0.464 nan 4.740 nan 0.000 0.251 81 N C -0.931 174.686 175.510 0.177 0.000 1.117 81 N CA 1.502 54.653 53.050 0.167 0.000 0.770 81 N CB -1.176 37.371 38.487 0.100 0.000 1.137 81 N HN 0.600 9.126 8.380 0.242 0.000 0.566 82 E N -1.610 118.750 120.200 0.267 0.000 2.369 82 E HA 0.154 nan 4.350 nan 0.000 0.255 82 E C -1.070 175.733 176.600 0.338 0.000 1.172 82 E CA -0.914 55.668 56.400 0.303 0.000 0.932 82 E CB 1.869 31.806 29.700 0.396 0.000 1.040 82 E HN -0.377 8.119 8.360 0.313 0.052 0.454 83 T N -4.551 110.186 114.554 0.304 0.000 2.841 83 T HA 0.899 nan 4.350 nan 0.000 0.296 83 T C -1.509 173.355 174.700 0.272 0.000 1.166 83 T CA -1.727 60.415 62.100 0.069 0.000 1.007 83 T CB 2.277 71.099 68.868 -0.077 0.000 1.253 83 T HN -0.163 8.261 8.240 0.305 0.000 0.511 84 W N -2.730 118.616 121.300 0.077 0.000 3.161 84 W HA 0.370 nan 4.660 nan 0.000 0.314 84 W C -2.098 174.445 176.519 0.040 0.000 1.245 84 W CA -0.338 57.045 57.345 0.062 0.000 1.191 84 W CB 1.262 30.780 29.460 0.097 0.000 1.392 84 W HN -0.070 7.676 8.180 -0.724 0.000 0.568 85 D N -0.796 119.724 120.400 0.201 0.000 2.301 85 D HA 0.184 nan 4.640 nan 0.000 0.206 85 D C -0.816 175.528 176.300 0.073 0.000 0.979 85 D CA 2.352 56.435 54.000 0.138 0.000 0.874 85 D CB 2.413 43.332 40.800 0.199 0.000 0.968 85 D HN 0.263 8.665 8.370 0.233 0.108 0.510 86 L N -2.638 118.661 121.223 0.127 0.000 2.596 86 L HA 0.320 nan 4.340 nan 0.000 0.265 86 L C -2.846 174.014 176.870 -0.016 0.000 0.962 86 L CA 0.327 55.100 54.840 -0.112 0.000 0.891 86 L CB 2.788 44.554 42.059 -0.488 0.000 1.248 86 L HN -0.599 7.765 8.230 0.224 0.000 0.410 87 F N 8.784 128.528 119.950 -0.343 0.000 2.420 87 F HA 0.446 nan 4.527 nan 0.000 0.352 87 F C -1.885 173.705 175.800 -0.349 0.000 1.108 87 F CA -1.023 56.626 58.000 -0.584 0.000 1.162 87 F CB 1.915 40.223 39.000 -1.152 0.000 1.118 87 F HN 0.380 8.668 8.300 -0.020 0.000 0.510 88 V N 8.855 128.534 119.914 -0.392 0.000 2.383 88 V HA 0.222 nan 4.120 nan 0.000 0.275 88 V C -1.475 174.513 176.094 -0.178 0.000 1.036 88 V CA -0.999 61.178 62.300 -0.205 0.000 0.889 88 V CB 0.084 31.796 31.823 -0.185 0.000 0.985 88 V HN 0.788 8.581 8.190 -0.663 0.000 0.459 89 E N 7.695 127.883 120.200 -0.020 0.000 2.197 89 E HA 0.429 nan 4.350 nan 0.000 0.281 89 E C -1.224 175.370 176.600 -0.011 0.000 0.995 89 E CA -0.818 55.594 56.400 0.021 0.000 0.808 89 E CB 2.450 32.179 29.700 0.049 0.000 1.093 89 E HN 0.605 8.850 8.360 -0.009 0.109 0.394 90 R N 3.064 123.560 120.500 -0.007 0.000 2.536 90 R HA 0.368 nan 4.340 nan 0.000 0.279 90 R C 1.755 178.068 176.300 0.021 0.000 1.001 90 R CA -2.830 53.272 56.100 0.004 0.000 1.027 90 R CB 1.124 31.431 30.300 0.011 0.000 1.096 90 R HN 0.636 8.905 8.270 -0.002 0.000 0.502 91 S N 4.077 119.789 115.700 0.020 0.000 2.442 91 S HA -0.208 nan 4.470 nan 0.000 0.236 91 S C 0.813 175.440 174.600 0.045 0.000 1.007 91 S CA 3.035 61.250 58.200 0.024 0.000 0.965 91 S CB -0.229 62.981 63.200 0.016 0.000 0.773 91 S HN 0.581 9.377 8.310 0.014 -0.478 0.504 92 K N -0.843 119.594 120.400 0.063 0.000 2.459 92 K HA 0.055 nan 4.320 nan 0.000 0.193 92 K C -0.092 176.615 176.600 0.179 0.000 1.030 92 K CA -1.082 55.267 56.287 0.103 0.000 1.026 92 K CB -0.267 32.293 32.500 0.100 0.000 0.809 92 K HN -0.144 8.090 8.250 0.052 0.047 0.504 93 A N 0.555 123.455 122.820 0.134 0.000 2.483 93 A HA -0.016 nan 4.320 nan 0.000 0.238 93 A C -1.255 176.441 177.584 0.186 0.000 1.070 93 A CA 0.847 52.960 52.037 0.126 0.000 0.770 93 A CB 0.555 19.583 19.000 0.046 0.000 1.008 93 A HN -0.626 7.508 8.150 0.087 0.068 0.497 94 F N 1.002 121.022 119.950 0.118 0.000 2.613 94 F HA 0.331 nan 4.527 nan 0.000 0.310 94 F C -2.129 173.763 175.800 0.153 0.000 1.085 94 F CA -1.960 56.080 58.000 0.066 0.000 0.945 94 F CB 2.770 41.758 39.000 -0.020 0.000 1.298 94 F HN 0.050 8.179 8.300 -0.284 0.000 0.455 95 S N -0.495 115.320 115.700 0.191 0.000 2.608 95 S HA 0.101 nan 4.470 nan 0.000 0.291 95 S C -1.504 173.253 174.600 0.260 0.000 1.146 95 S CA -0.403 57.915 58.200 0.197 0.000 1.043 95 S CB 1.550 64.871 63.200 0.200 0.000 1.037 95 S HN -0.133 8.309 8.310 0.221 0.000 0.520 96 N N 1.669 120.505 118.700 0.226 0.000 2.581 96 N HA 0.120 nan 4.740 nan 0.000 0.274 96 N C -2.576 172.997 175.510 0.106 0.000 1.629 96 N CA 0.356 53.520 53.050 0.190 0.000 0.884 96 N CB 0.807 39.446 38.487 0.254 0.000 1.423 96 N HN 0.290 9.172 8.380 0.247 -0.355 0.507 97 c N -3.152 115.488 118.600 0.067 0.000 3.299 97 c HA 0.297 nan 4.570 nan 0.000 0.366 97 c C -1.707 172.373 174.090 -0.017 0.000 3.078 97 c CA -2.112 54.160 56.329 -0.095 0.000 1.335 97 c CB 2.793 45.061 42.510 -0.402 0.000 3.510 97 c HN -0.295 8.020 8.230 0.142 0.000 0.476 98 Y N 2.261 122.428 120.300 -0.221 0.000 2.717 98 Y HA -0.080 nan 4.550 nan 0.000 0.330 98 Y C -2.026 174.005 175.900 0.219 0.000 1.217 98 Y CA -0.542 57.578 58.100 0.034 0.000 1.506 98 Y CB 0.130 38.627 38.460 0.063 0.000 1.268 98 Y HN 0.118 8.157 8.280 -0.401 0.000 0.561 99 P HA -0.033 nan 4.420 nan 0.000 0.262 99 P C -2.159 175.334 177.300 0.323 0.000 1.199 99 P CA 0.392 63.564 63.100 0.119 0.000 0.763 99 P CB -0.049 31.612 31.700 -0.066 0.000 0.790 100 Y N 0.919 121.312 120.300 0.154 0.000 2.605 100 Y HA 0.746 nan 4.550 nan 0.000 0.343 100 Y C -2.238 173.672 175.900 0.017 0.000 1.036 100 Y CA -2.868 55.285 58.100 0.088 0.000 1.065 100 Y CB 3.345 41.802 38.460 -0.004 0.000 1.288 100 Y HN -0.364 7.847 8.280 -0.116 0.000 0.481 101 D N -2.570 117.875 120.400 0.075 0.000 2.581 101 D HA 0.144 nan 4.640 nan 0.000 0.232 101 D C -2.252 174.096 176.300 0.081 0.000 1.143 101 D CA -1.437 52.540 54.000 -0.038 0.000 0.881 101 D CB 3.830 44.594 40.800 -0.060 0.000 1.500 101 D HN 0.253 8.728 8.370 0.176 0.000 0.458 102 V N -0.721 119.239 119.914 0.076 0.000 2.409 102 V HA 0.343 nan 4.120 nan 0.000 0.290 102 V C -0.731 175.351 176.094 -0.020 0.000 1.017 102 V CA -2.931 59.383 62.300 0.023 0.000 0.841 102 V CB 1.309 33.235 31.823 0.172 0.000 1.003 102 V HN 0.323 8.536 8.190 0.038 0.000 0.426 103 P HA -0.188 nan 4.420 nan 0.000 0.214 103 P C -0.433 176.879 177.300 0.021 0.000 1.169 103 P CA 2.272 65.333 63.100 -0.065 0.000 0.908 103 P CB 0.459 32.094 31.700 -0.108 0.000 0.791 104 D N -3.873 116.562 120.400 0.058 0.000 2.736 104 D HA 0.145 nan 4.640 nan 0.000 0.293 104 D C -0.051 176.311 176.300 0.104 0.000 1.241 104 D CA -2.321 51.743 54.000 0.106 0.000 0.965 104 D CB -0.827 40.065 40.800 0.152 0.000 0.992 104 D HN -0.234 8.161 8.370 0.041 0.000 0.510 105 Y N 5.842 126.121 120.300 -0.035 0.000 2.102 105 Y HA -0.625 nan 4.550 nan 0.000 0.280 105 Y C 0.148 176.001 175.900 -0.079 0.000 1.178 105 Y CA 4.408 62.470 58.100 -0.064 0.000 1.146 105 Y CB 0.119 38.540 38.460 -0.065 0.000 0.968 105 Y HN -0.570 7.773 8.280 0.198 0.055 0.504 106 A N -3.449 119.459 122.820 0.147 0.000 1.908 106 A HA -0.410 nan 4.320 nan 0.000 0.218 106 A C 2.369 179.919 177.584 -0.057 0.000 1.181 106 A CA 3.179 55.247 52.037 0.051 0.000 0.627 106 A CB -1.347 17.694 19.000 0.068 0.000 0.818 106 A HN 0.476 8.743 8.150 0.204 0.005 0.445 107 S N -0.429 115.247 115.700 -0.040 0.000 2.395 107 S HA -0.157 nan 4.470 nan 0.000 0.225 107 S C 1.740 176.175 174.600 -0.275 0.000 1.027 107 S CA 3.449 61.597 58.200 -0.086 0.000 0.965 107 S CB 0.137 63.363 63.200 0.043 0.000 0.812 107 S HN -0.506 8.024 8.310 0.021 -0.207 0.482 108 L N 2.568 123.582 121.223 -0.349 0.000 2.017 108 L HA -0.332 nan 4.340 nan 0.000 0.208 108 L C 0.741 177.291 176.870 -0.534 0.000 1.073 108 L CA 3.185 57.673 54.840 -0.587 0.000 0.745 108 L CB -0.338 41.417 42.059 -0.506 0.000 0.894 108 L HN -0.038 8.067 8.230 -0.208 0.000 0.432 109 R N -1.693 118.490 120.500 -0.529 0.000 2.083 109 R HA -0.501 nan 4.340 nan 0.000 0.237 109 R C 2.078 178.181 176.300 -0.329 0.000 1.137 109 R CA 3.871 59.681 56.100 -0.484 0.000 0.951 109 R CB -0.330 29.691 30.300 -0.465 0.000 0.851 109 R HN 0.502 8.435 8.270 -0.562 0.000 0.434 110 S N -0.505 115.044 115.700 -0.252 0.000 2.348 110 S HA -0.289 nan 4.470 nan 0.000 0.221 110 S C 2.037 176.528 174.600 -0.183 0.000 1.033 110 S CA 3.265 61.363 58.200 -0.171 0.000 1.010 110 S CB -0.203 62.924 63.200 -0.121 0.000 0.891 110 S HN -0.669 7.416 8.310 -0.248 0.077 0.442 111 L N 1.136 122.196 121.223 -0.272 0.000 1.990 111 L HA -0.458 nan 4.340 nan 0.000 0.213 111 L C 2.008 178.730 176.870 -0.247 0.000 1.072 111 L CA 3.718 58.372 54.840 -0.310 0.000 0.755 111 L CB 0.119 41.841 42.059 -0.562 0.000 0.889 111 L HN 0.099 8.135 8.230 -0.324 0.000 0.432 112 V N -2.191 117.549 119.914 -0.290 0.000 2.307 112 V HA -0.494 nan 4.120 nan 0.000 0.245 112 V C 1.697 177.789 176.094 -0.005 0.000 1.045 112 V CA 4.197 66.379 62.300 -0.198 0.000 1.024 112 V CB -1.004 30.629 31.823 -0.316 0.000 0.651 112 V HN -0.224 7.741 8.190 -0.375 0.000 0.449 113 A N -1.329 121.466 122.820 -0.041 0.000 1.892 113 A HA -0.375 nan 4.320 nan 0.000 0.218 113 A C 2.240 179.955 177.584 0.218 0.000 1.188 113 A CA 3.495 55.600 52.037 0.114 0.000 0.631 113 A CB -0.612 18.367 19.000 -0.035 0.000 0.822 113 A HN 0.267 8.251 8.150 -0.167 0.066 0.447 114 S N -4.153 111.580 115.700 0.055 0.000 2.528 114 S HA -0.142 nan 4.470 nan 0.000 0.219 114 S C 1.870 176.447 174.600 -0.039 0.000 0.985 114 S CA 2.701 60.920 58.200 0.031 0.000 0.914 114 S CB -0.221 62.984 63.200 0.008 0.000 0.776 114 S HN 0.141 8.443 8.310 -0.013 0.000 0.526 115 S N 2.056 117.713 115.700 -0.071 0.000 2.368 115 S HA -0.195 nan 4.470 nan 0.000 0.225 115 S C 1.440 175.883 174.600 -0.262 0.000 1.030 115 S CA 1.846 59.970 58.200 -0.127 0.000 0.999 115 S CB 0.020 63.152 63.200 -0.113 0.000 0.844 115 S HN -0.812 7.375 8.310 -0.056 0.090 0.459 116 G N -0.357 108.185 108.800 -0.430 0.000 2.143 116 G HA2 -0.322 nan 3.960 nan 0.000 0.249 116 G HA3 -0.322 nan 3.960 nan 0.000 0.249 116 G C -2.442 171.618 174.900 -1.399 0.000 0.981 116 G CA 0.453 44.855 45.100 -1.163 0.000 0.665 116 G HN -0.208 7.972 8.290 -0.183 0.000 0.528 117 T N -1.531 112.547 114.554 -0.794 0.000 2.916 117 T HA 0.537 nan 4.350 nan 0.000 0.305 117 T C -1.568 173.118 174.700 -0.023 0.000 1.119 117 T CA -0.993 60.861 62.100 -0.411 0.000 1.008 117 T CB 1.880 70.617 68.868 -0.218 0.000 1.129 117 T HN -0.937 6.970 8.240 -0.493 0.038 0.480 118 L N 3.829 125.172 121.223 0.200 0.000 2.910 118 L HA 0.349 nan 4.340 nan 0.000 0.252 118 L C -0.393 176.733 176.870 0.426 0.000 1.195 118 L CA -1.076 53.999 54.840 0.393 0.000 1.003 118 L CB 0.663 42.969 42.059 0.413 0.000 1.328 118 L HN 0.580 8.916 8.230 0.177 0.000 0.540 119 E N 0.937 121.274 120.200 0.230 0.000 2.606 119 E HA -0.300 nan 4.350 nan 0.000 0.248 119 E C -1.698 174.952 176.600 0.083 0.000 1.005 119 E CA 1.357 57.828 56.400 0.117 0.000 0.946 119 E CB -0.022 29.682 29.700 0.007 0.000 0.928 119 E HN -0.569 7.810 8.360 0.147 0.070 0.494 120 F N 6.713 126.542 119.950 -0.202 0.000 2.469 120 F HA 0.638 nan 4.527 nan 0.000 0.332 120 F C -1.300 174.257 175.800 -0.404 0.000 1.103 120 F CA -1.128 56.594 58.000 -0.464 0.000 0.979 120 F CB 2.819 41.499 39.000 -0.532 0.000 1.137 120 F HN -0.168 8.494 8.300 0.108 -0.297 0.463 121 I N 6.881 126.725 120.570 -1.211 0.000 2.404 121 I HA 0.284 nan 4.170 nan 0.000 0.293 121 I C -0.778 174.696 176.117 -1.073 0.000 0.992 121 I CA -2.535 58.175 61.300 -0.984 0.000 1.149 121 I CB 2.289 39.532 38.000 -1.261 0.000 1.315 121 I HN 0.746 7.934 8.210 -1.703 0.000 0.446 122 T N 8.293 122.570 114.554 -0.462 0.000 2.845 122 T HA 0.310 nan 4.350 nan 0.000 0.288 122 T C -1.209 173.438 174.700 -0.088 0.000 0.980 122 T CA -0.742 61.248 62.100 -0.184 0.000 1.071 122 T CB 0.669 69.576 68.868 0.063 0.000 0.941 122 T HN 0.048 8.112 8.240 -0.293 0.000 0.487 123 E N 5.342 125.578 120.200 0.060 0.000 2.263 123 E HA 0.305 nan 4.350 nan 0.000 0.264 123 E C -0.042 176.570 176.600 0.019 0.000 0.923 123 E CA -1.547 54.864 56.400 0.020 0.000 0.802 123 E CB 3.045 32.744 29.700 -0.002 0.000 1.228 123 E HN 0.320 8.695 8.360 0.202 0.106 0.417 124 G N 1.339 110.069 108.800 -0.116 0.000 3.213 124 G HA2 0.026 nan 3.960 nan 0.000 0.263 124 G HA3 0.026 nan 3.960 nan 0.000 0.263 124 G C -0.663 174.113 174.900 -0.206 0.000 0.829 124 G CA -0.251 44.793 45.100 -0.092 0.000 1.983 124 G HN 0.474 8.670 8.290 -0.158 0.000 0.616 125 F N 1.627 121.533 119.950 -0.073 0.000 2.529 125 F HA -0.080 nan 4.527 nan 0.000 0.365 125 F C 0.222 175.711 175.800 -0.518 0.000 1.102 125 F CA 0.931 58.730 58.000 -0.335 0.000 1.271 125 F CB 1.155 40.013 39.000 -0.238 0.000 1.120 125 F HN -0.698 7.736 8.300 0.296 0.043 0.579 126 T N 5.985 120.232 114.554 -0.512 0.000 2.821 126 T HA 0.178 nan 4.350 nan 0.000 0.307 126 T C -0.912 173.477 174.700 -0.519 0.000 1.034 126 T CA -0.442 61.428 62.100 -0.384 0.000 0.953 126 T CB 0.100 68.839 68.868 -0.216 0.000 0.968 126 T HN 0.146 8.082 8.240 -0.508 0.000 0.462 127 W N 7.245 128.579 121.300 0.056 0.000 2.311 127 W HA 0.151 nan 4.660 nan 0.000 0.317 127 W C -0.139 176.363 176.519 -0.028 0.000 1.065 127 W CA -1.375 55.974 57.345 0.007 0.000 1.364 127 W CB 0.069 29.524 29.460 -0.008 0.000 1.233 127 W HN 0.302 8.465 8.180 -0.029 0.000 0.409 128 T N -0.572 114.034 114.554 0.087 0.000 2.744 128 T HA 0.271 nan 4.350 nan 0.000 0.291 128 T C 0.531 175.241 174.700 0.018 0.000 0.957 128 T CA -0.777 61.345 62.100 0.037 0.000 1.002 128 T CB 0.003 68.873 68.868 0.004 0.000 0.919 128 T HN 0.219 8.495 8.240 0.060 0.000 0.468 129 G N 4.158 112.956 108.800 -0.004 0.000 2.184 129 G HA2 -0.301 nan 3.960 nan 0.000 0.206 129 G HA3 -0.301 nan 3.960 nan 0.000 0.206 129 G C -2.281 172.560 174.900 -0.098 0.000 0.995 129 G CA 0.117 45.195 45.100 -0.035 0.000 0.651 129 G HN 0.572 8.866 8.290 0.007 0.000 0.511 130 V N -5.923 113.918 119.914 -0.121 0.000 3.074 130 V HA 0.737 nan 4.120 nan 0.000 0.314 130 V C -0.924 175.105 176.094 -0.108 0.000 1.117 130 V CA -3.253 58.914 62.300 -0.221 0.000 1.014 130 V CB 2.315 33.859 31.823 -0.465 0.000 1.057 130 V HN -0.755 7.406 8.190 -0.048 0.000 0.438 131 T N 4.151 118.637 114.554 -0.113 0.000 2.806 131 T HA 0.339 nan 4.350 nan 0.000 0.290 131 T C -0.839 173.804 174.700 -0.095 0.000 0.966 131 T CA -0.047 62.001 62.100 -0.087 0.000 1.060 131 T CB 0.595 69.398 68.868 -0.108 0.000 0.927 131 T HN 0.422 8.471 8.240 -0.130 0.113 0.485 132 Q N 4.465 124.233 119.800 -0.052 0.000 2.194 132 Q HA 0.341 nan 4.340 nan 0.000 0.245 132 Q C -0.044 175.923 176.000 -0.055 0.000 0.993 132 Q CA -0.636 55.144 55.803 -0.039 0.000 0.930 132 Q CB 2.011 30.780 28.738 0.052 0.000 1.238 132 Q HN 0.244 8.496 8.270 -0.030 0.000 0.486 133 N N -4.069 114.616 118.700 -0.025 0.000 2.741 133 N HA -0.408 nan 4.740 nan 0.000 0.250 133 N C -0.168 175.295 175.510 -0.079 0.000 1.115 133 N CA 0.690 53.736 53.050 -0.006 0.000 0.724 133 N CB -1.197 37.301 38.487 0.019 0.000 1.090 133 N HN 0.333 9.031 8.380 -0.012 -0.326 0.558 134 G N -0.795 107.882 108.800 -0.204 0.000 2.484 134 G HA2 -0.150 nan 3.960 nan 0.000 0.235 134 G HA3 -0.150 nan 3.960 nan 0.000 0.235 134 G C -0.870 173.885 174.900 -0.243 0.000 1.282 134 G CA 0.242 45.087 45.100 -0.424 0.000 0.857 134 G HN -0.456 7.685 8.290 -0.192 0.034 0.571 135 G N -0.846 107.850 108.800 -0.173 0.000 2.827 135 G HA2 0.516 nan 3.960 nan 0.000 0.296 135 G HA3 0.516 nan 3.960 nan 0.000 0.296 135 G C -2.222 172.825 174.900 0.245 0.000 1.362 135 G CA -0.504 44.696 45.100 0.166 0.000 0.809 135 G HN -0.293 7.812 8.290 -0.308 0.000 0.522 136 S N -2.928 113.000 115.700 0.380 0.000 2.570 136 S HA 0.227 nan 4.470 nan 0.000 0.270 136 S C -0.666 174.066 174.600 0.219 0.000 1.149 136 S CA -1.445 56.973 58.200 0.364 0.000 0.837 136 S CB 2.139 65.755 63.200 0.693 0.000 1.124 136 S HN 0.315 8.808 8.310 0.378 0.043 0.465 137 N N 2.726 121.509 118.700 0.139 0.000 2.512 137 N HA -0.121 nan 4.740 nan 0.000 0.183 137 N C 0.456 175.995 175.510 0.048 0.000 1.073 137 N CA 1.684 54.779 53.050 0.074 0.000 0.911 137 N CB -0.340 38.172 38.487 0.043 0.000 0.964 137 N HN 0.525 8.988 8.380 0.140 0.000 0.447 138 A N -2.439 120.408 122.820 0.044 0.000 2.169 138 A HA -0.005 nan 4.320 nan 0.000 0.212 138 A C -0.517 177.073 177.584 0.010 0.000 1.153 138 A CA 0.902 52.924 52.037 -0.025 0.000 0.756 138 A CB 0.308 19.219 19.000 -0.148 0.000 0.813 138 A HN -0.178 7.990 8.150 0.092 0.037 0.471 139 c N -2.165 116.471 118.600 0.061 0.000 3.276 139 c HA 0.246 nan 4.570 nan 0.000 0.226 139 c C -1.423 172.690 174.090 0.038 0.000 1.502 139 c CA -2.053 54.278 56.329 0.003 0.000 1.488 139 c CB -1.610 40.861 42.510 -0.066 0.000 2.014 139 c HN -0.541 7.582 8.230 0.118 0.177 0.492 140 K N 2.902 123.327 120.400 0.042 0.000 2.436 140 K HA -0.190 nan 4.320 nan 0.000 0.282 140 K C -0.991 175.639 176.600 0.049 0.000 1.044 140 K CA 0.500 56.817 56.287 0.049 0.000 1.028 140 K CB 0.171 32.697 32.500 0.043 0.000 0.919 140 K HN -0.009 8.262 8.250 0.035 0.000 0.474 141 R N 7.993 128.525 120.500 0.053 0.000 2.239 141 R HA 0.084 nan 4.340 nan 0.000 0.332 141 R C -0.117 176.211 176.300 0.047 0.000 0.988 141 R CA -1.068 55.063 56.100 0.051 0.000 0.859 141 R CB 0.687 31.020 30.300 0.055 0.000 1.148 141 R HN -0.139 8.070 8.270 0.058 0.096 0.482 142 G N 8.114 116.941 108.800 0.046 0.000 2.591 142 G HA2 -0.359 nan 3.960 nan 0.000 0.298 142 G HA3 -0.359 nan 3.960 nan 0.000 0.298 142 G C -1.676 173.245 174.900 0.035 0.000 1.195 142 G CA 0.403 45.527 45.100 0.039 0.000 0.989 142 G HN 0.083 8.404 8.290 0.050 0.000 0.551 143 P HA -0.023 nan 4.420 nan 0.000 0.220 143 P C -0.459 176.858 177.300 0.030 0.000 1.152 143 P CA 0.617 63.734 63.100 0.027 0.000 0.812 143 P CB 0.589 32.302 31.700 0.023 0.000 0.792 144 G N -1.638 107.181 108.800 0.033 0.000 2.547 144 G HA2 0.157 nan 3.960 nan 0.000 0.291 144 G HA3 0.157 nan 3.960 nan 0.000 0.291 144 G C -0.893 174.035 174.900 0.046 0.000 1.211 144 G CA -1.796 43.325 45.100 0.035 0.000 0.950 144 G HN -0.671 7.598 8.290 0.034 0.042 0.504 145 S N -0.186 115.543 115.700 0.049 0.000 2.585 145 S HA 0.182 nan 4.470 nan 0.000 0.273 145 S C -0.730 173.925 174.600 0.091 0.000 1.339 145 S CA 1.200 59.444 58.200 0.073 0.000 1.028 145 S CB 0.740 63.979 63.200 0.065 0.000 0.906 145 S HN 0.221 8.554 8.310 0.038 0.000 0.528 146 G N 0.430 109.310 108.800 0.134 0.000 2.706 146 G HA2 0.251 nan 3.960 nan 0.000 0.307 146 G HA3 0.251 nan 3.960 nan 0.000 0.307 146 G C -2.883 172.185 174.900 0.280 0.000 1.307 146 G CA -0.483 44.712 45.100 0.158 0.000 0.790 146 G HN 0.185 8.566 8.290 0.151 0.000 0.503 147 F N -2.687 117.261 119.950 -0.003 0.000 2.923 147 F HA 0.445 nan 4.527 nan 0.000 0.323 147 F C -1.706 174.000 175.800 -0.158 0.000 1.189 147 F CA -2.159 55.794 58.000 -0.078 0.000 0.930 147 F CB 4.519 43.590 39.000 0.119 0.000 1.414 147 F HN -0.096 8.325 8.300 0.202 0.000 0.496 148 F N 0.784 120.537 119.950 -0.329 0.000 2.578 148 F HA -0.097 nan 4.527 nan 0.000 0.376 148 F C 1.461 177.254 175.800 -0.013 0.000 1.085 148 F CA 0.886 58.760 58.000 -0.210 0.000 1.260 148 F CB -0.130 38.642 39.000 -0.380 0.000 1.095 148 F HN 0.056 7.593 8.300 -1.272 0.000 0.573 149 S N 5.888 121.661 115.700 0.123 0.000 2.399 149 S HA -0.364 nan 4.470 nan 0.000 0.231 149 S C 1.272 175.878 174.600 0.011 0.000 1.022 149 S CA 2.733 60.976 58.200 0.071 0.000 0.983 149 S CB 0.005 63.219 63.200 0.022 0.000 0.803 149 S HN 0.651 8.905 8.310 0.102 0.117 0.480 150 R N -0.902 119.568 120.500 -0.051 0.000 2.334 150 R HA 0.186 nan 4.340 nan 0.000 0.220 150 R C -1.708 174.606 176.300 0.023 0.000 0.917 150 R CA -0.573 55.392 56.100 -0.224 0.000 1.073 150 R CB 0.228 30.276 30.300 -0.421 0.000 1.056 150 R HN -0.648 7.608 8.270 0.008 0.019 0.506 151 L N -2.822 118.501 121.223 0.167 0.000 2.301 151 L HA 0.515 nan 4.340 nan 0.000 0.264 151 L C -2.324 174.729 176.870 0.305 0.000 1.016 151 L CA -1.460 53.526 54.840 0.244 0.000 0.821 151 L CB 3.643 45.859 42.059 0.262 0.000 1.346 151 L HN -0.565 7.731 8.230 0.214 0.062 0.429 152 N N -0.412 118.412 118.700 0.206 0.000 2.577 152 N HA 0.264 nan 4.740 nan 0.000 0.275 152 N C -2.029 173.492 175.510 0.018 0.000 1.091 152 N CA -0.948 52.171 53.050 0.116 0.000 0.843 152 N CB 1.855 40.385 38.487 0.072 0.000 1.295 152 N HN 0.412 8.794 8.380 0.153 0.090 0.530 153 W N 7.031 128.165 121.300 -0.277 0.000 2.485 153 W HA 0.215 nan 4.660 nan 0.000 0.315 153 W C -1.955 174.407 176.519 -0.262 0.000 1.304 153 W CA -1.590 55.521 57.345 -0.391 0.000 1.345 153 W CB 0.001 28.962 29.460 -0.831 0.000 1.368 153 W HN 0.432 8.628 8.180 0.027 0.000 0.497 154 L N 8.279 129.600 121.223 0.164 0.000 2.322 154 L HA 0.574 nan 4.340 nan 0.000 0.279 154 L C -1.041 175.995 176.870 0.277 0.000 1.036 154 L CA -0.740 54.122 54.840 0.036 0.000 0.807 154 L CB 0.967 42.952 42.059 -0.123 0.000 1.226 154 L HN -0.427 7.959 8.230 0.260 0.000 0.433 155 T N -2.617 111.991 114.554 0.091 0.000 2.831 155 T HA 0.669 nan 4.350 nan 0.000 0.287 155 T C -0.787 174.005 174.700 0.153 0.000 1.070 155 T CA -2.139 60.049 62.100 0.148 0.000 1.010 155 T CB 2.884 71.607 68.868 -0.241 0.000 1.264 155 T HN 0.561 8.767 8.240 -0.058 0.000 0.532 156 K N -1.002 119.525 120.400 0.210 0.000 2.276 156 K HA 0.161 nan 4.320 nan 0.000 0.259 156 K C -0.361 176.239 176.600 -0.001 0.000 1.001 156 K CA 0.010 56.392 56.287 0.159 0.000 0.927 156 K CB 0.428 33.018 32.500 0.150 0.000 0.969 156 K HN 0.177 8.502 8.250 0.125 0.000 0.490 157 S N 1.945 117.636 115.700 -0.016 0.000 2.474 157 S HA 0.213 nan 4.470 nan 0.000 0.321 157 S C 0.334 174.930 174.600 -0.007 0.000 1.080 157 S CA -0.971 57.213 58.200 -0.027 0.000 1.106 157 S CB 0.664 63.842 63.200 -0.037 0.000 0.984 157 S HN -0.140 8.166 8.310 -0.007 0.000 0.464 158 G N 8.116 116.908 108.800 -0.013 0.000 3.099 158 G HA2 -0.478 nan 3.960 nan 0.000 0.331 158 G HA3 -0.478 nan 3.960 nan 0.000 0.331 158 G C -0.636 174.267 174.900 0.004 0.000 1.216 158 G CA 2.144 47.240 45.100 -0.006 0.000 0.977 158 G HN 0.512 8.788 8.290 -0.023 0.000 0.600 159 S N 3.576 119.285 115.700 0.015 0.000 2.846 159 S HA 0.249 nan 4.470 nan 0.000 0.249 159 S C -0.986 173.642 174.600 0.046 0.000 1.028 159 S CA -0.486 57.729 58.200 0.025 0.000 1.043 159 S CB 1.537 64.748 63.200 0.018 0.000 0.990 159 S HN -0.235 8.084 8.310 0.015 0.000 0.564 160 T N 1.136 115.727 114.554 0.061 0.000 2.923 160 T HA 0.332 nan 4.350 nan 0.000 0.311 160 T C -2.863 171.928 174.700 0.151 0.000 1.183 160 T CA -0.242 61.916 62.100 0.095 0.000 1.020 160 T CB 2.720 71.628 68.868 0.065 0.000 1.165 160 T HN -0.476 7.792 8.240 0.046 0.000 0.482 161 Y N 3.687 124.016 120.300 0.047 0.000 2.376 161 Y HA 0.407 nan 4.550 nan 0.000 0.326 161 Y C -2.604 173.332 175.900 0.061 0.000 0.970 161 Y CA -3.512 54.628 58.100 0.066 0.000 1.248 161 Y CB 1.994 40.516 38.460 0.104 0.000 1.117 161 Y HN 0.384 8.816 8.280 0.252 0.000 0.476 162 P HA 0.028 nan 4.420 nan 0.000 0.277 162 P C -1.537 175.866 177.300 0.171 0.000 1.276 162 P CA -0.808 62.364 63.100 0.120 0.000 0.788 162 P CB 0.999 32.729 31.700 0.050 0.000 1.114 163 V N -0.644 119.342 119.914 0.120 0.000 2.372 163 V HA -0.021 nan 4.120 nan 0.000 0.261 163 V C -0.091 176.068 176.094 0.109 0.000 1.055 163 V CA -0.225 62.147 62.300 0.121 0.000 0.930 163 V CB -0.677 31.191 31.823 0.076 0.000 1.031 163 V HN -0.018 8.225 8.190 0.088 0.000 0.479 164 L N 8.591 129.903 121.223 0.149 0.000 2.416 164 L HA 0.032 nan 4.340 nan 0.000 0.272 164 L C -0.518 176.426 176.870 0.124 0.000 1.161 164 L CA 0.418 55.359 54.840 0.169 0.000 0.845 164 L CB 0.721 42.946 42.059 0.277 0.000 1.119 164 L HN 0.574 8.921 8.230 0.195 0.000 0.464 165 N N 3.168 121.920 118.700 0.087 0.000 2.685 165 N HA 0.193 nan 4.740 nan 0.000 0.252 165 N C -1.364 174.150 175.510 0.007 0.000 1.261 165 N CA -0.114 52.959 53.050 0.039 0.000 0.768 165 N CB 1.089 39.586 38.487 0.017 0.000 1.304 165 N HN -0.109 8.318 8.380 0.079 0.000 0.536 166 V N 0.036 119.956 119.914 0.009 0.000 2.994 166 V HA 0.739 nan 4.120 nan 0.000 0.318 166 V C -2.423 173.656 176.094 -0.025 0.000 1.085 166 V CA -2.670 59.597 62.300 -0.056 0.000 0.998 166 V CB 4.038 35.761 31.823 -0.166 0.000 1.063 166 V HN 0.596 8.819 8.190 0.055 0.000 0.447 167 T N 2.244 116.762 114.554 -0.060 0.000 2.909 167 T HA 0.582 nan 4.350 nan 0.000 0.299 167 T C -1.838 172.797 174.700 -0.108 0.000 1.073 167 T CA -0.024 62.041 62.100 -0.058 0.000 0.999 167 T CB 1.400 70.228 68.868 -0.067 0.000 1.098 167 T HN -0.092 8.084 8.240 -0.107 0.000 0.477 168 M N 6.011 125.557 119.600 -0.089 0.000 2.122 168 M HA 0.609 nan 4.480 nan 0.000 0.269 168 M C -2.912 173.349 176.300 -0.064 0.000 0.954 168 M CA -2.948 52.270 55.300 -0.136 0.000 0.998 168 M CB 3.915 36.425 32.600 -0.150 0.000 1.755 168 M HN 0.634 8.889 8.290 -0.059 0.000 0.459 169 P HA 0.163 nan 4.420 nan 0.000 0.276 169 P C -1.704 175.558 177.300 -0.063 0.000 1.230 169 P CA -0.636 62.428 63.100 -0.061 0.000 0.776 169 P CB 0.350 32.007 31.700 -0.071 0.000 0.888 170 N N 3.012 121.672 118.700 -0.067 0.000 2.469 170 N HA 0.030 nan 4.740 nan 0.000 0.239 170 N C -0.166 175.248 175.510 -0.159 0.000 1.053 170 N CA -1.060 51.912 53.050 -0.130 0.000 0.937 170 N CB 0.476 38.892 38.487 -0.119 0.000 1.163 170 N HN 0.140 8.489 8.380 -0.052 0.000 0.509 171 N N 4.969 123.561 118.700 -0.180 0.000 2.325 171 N HA -0.010 nan 4.740 nan 0.000 0.182 171 N C -0.113 175.264 175.510 -0.221 0.000 1.088 171 N CA 0.636 53.589 53.050 -0.161 0.000 0.879 171 N CB 1.465 39.884 38.487 -0.114 0.000 0.983 171 N HN 0.100 8.368 8.380 -0.187 0.000 0.471 172 D N 0.274 120.447 120.400 -0.379 0.000 2.414 172 D HA 0.089 nan 4.640 nan 0.000 0.251 172 D C -1.007 174.981 176.300 -0.519 0.000 1.252 172 D CA -0.049 53.629 54.000 -0.537 0.000 0.999 172 D CB 0.730 40.856 40.800 -1.123 0.000 1.093 172 D HN -0.556 7.707 8.370 -0.431 -0.152 0.515 173 N N -1.556 116.878 118.700 -0.444 0.000 2.320 173 N HA 0.020 nan 4.740 nan 0.000 0.237 173 N C -1.529 173.919 175.510 -0.103 0.000 1.129 173 N CA -0.046 52.888 53.050 -0.194 0.000 0.854 173 N CB -0.363 38.100 38.487 -0.040 0.000 1.083 173 N HN 0.292 8.410 8.380 -0.437 0.000 0.504 174 F N -3.850 116.079 119.950 -0.034 0.000 2.650 174 F HA 0.212 nan 4.527 nan 0.000 0.320 174 F C -1.793 173.978 175.800 -0.049 0.000 1.091 174 F CA -2.223 55.759 58.000 -0.029 0.000 0.962 174 F CB 2.045 41.035 39.000 -0.015 0.000 1.363 174 F HN -0.848 6.796 8.300 -0.965 0.077 0.482 175 D N 0.119 120.673 120.400 0.256 0.000 2.341 175 D HA 0.085 nan 4.640 nan 0.000 0.245 175 D C -0.711 175.717 176.300 0.214 0.000 1.106 175 D CA 0.284 54.383 54.000 0.164 0.000 0.905 175 D CB 0.969 41.852 40.800 0.138 0.000 1.202 175 D HN 0.076 8.600 8.370 0.257 0.000 0.426 176 K N 0.275 120.723 120.400 0.080 0.000 2.358 176 K HA 0.640 nan 4.320 nan 0.000 0.260 176 K C -1.533 175.103 176.600 0.061 0.000 0.956 176 K CA -1.213 55.045 56.287 -0.048 0.000 0.834 176 K CB 2.652 34.908 32.500 -0.406 0.000 1.102 176 K HN 0.297 8.594 8.250 0.078 0.000 0.431 177 L N 5.901 127.206 121.223 0.136 0.000 2.265 177 L HA 0.508 nan 4.340 nan 0.000 0.288 177 L C -2.143 174.881 176.870 0.258 0.000 1.058 177 L CA -0.896 54.096 54.840 0.253 0.000 0.809 177 L CB 1.510 43.713 42.059 0.240 0.000 1.179 177 L HN 0.364 8.707 8.230 0.188 0.000 0.429 178 Y N 7.201 127.787 120.300 0.477 0.000 2.331 178 Y HA 0.282 nan 4.550 nan 0.000 0.338 178 Y C -1.068 175.145 175.900 0.523 0.000 0.992 178 Y CA -1.070 57.345 58.100 0.525 0.000 1.121 178 Y CB 2.387 41.139 38.460 0.487 0.000 1.184 178 Y HN 1.031 9.693 8.280 0.638 0.000 0.469 179 I N 4.821 125.759 120.570 0.614 0.000 2.330 179 I HA 0.397 nan 4.170 nan 0.000 0.289 179 I C -1.189 175.146 176.117 0.365 0.000 1.001 179 I CA -2.100 59.411 61.300 0.351 0.000 1.193 179 I CB -0.255 37.872 38.000 0.212 0.000 1.345 179 I HN 0.343 8.962 8.210 0.683 0.000 0.461 180 W N 2.342 123.762 121.300 0.200 0.000 3.205 180 W HA 0.784 nan 4.660 nan 0.000 0.336 180 W C -2.460 174.122 176.519 0.105 0.000 1.171 180 W CA -2.116 55.302 57.345 0.121 0.000 1.035 180 W CB 2.293 31.810 29.460 0.094 0.000 1.500 180 W HN 0.426 8.444 8.180 -0.270 0.000 0.602 181 G N -3.459 105.616 108.800 0.458 0.000 2.548 181 G HA2 0.675 nan 3.960 nan 0.000 0.301 181 G HA3 0.675 nan 3.960 nan 0.000 0.301 181 G C -3.354 171.731 174.900 0.308 0.000 1.349 181 G CA 0.035 45.290 45.100 0.258 0.000 0.792 181 G HN -0.062 8.570 8.290 0.571 0.000 0.481 182 I N -1.525 119.133 120.570 0.146 0.000 2.802 182 I HA 0.683 nan 4.170 nan 0.000 0.298 182 I C -2.675 173.343 176.117 -0.166 0.000 1.176 182 I CA -2.084 59.211 61.300 -0.008 0.000 1.025 182 I CB 3.996 42.001 38.000 0.008 0.000 1.243 182 I HN 0.065 8.337 8.210 0.103 0.000 0.424 183 H N 8.768 127.641 119.070 -0.329 0.000 2.476 183 H HA 0.397 nan 4.556 nan 0.000 0.328 183 H C -1.578 173.594 175.328 -0.260 0.000 1.073 183 H CA -1.811 54.072 56.048 -0.276 0.000 1.229 183 H CB 2.204 31.856 29.762 -0.185 0.000 1.432 183 H HN 0.371 8.450 8.280 -0.168 0.100 0.477 184 H N 7.664 126.574 119.070 -0.267 0.000 2.597 184 H HA 0.379 nan 4.556 nan 0.000 0.303 184 H C -2.117 172.997 175.328 -0.355 0.000 1.057 184 H CA -1.991 53.939 56.048 -0.196 0.000 1.261 184 H CB 0.730 30.448 29.762 -0.074 0.000 1.397 184 H HN 0.629 8.713 8.280 -0.326 0.000 0.461 185 P HA 0.106 nan 4.420 nan 0.000 0.274 185 P C -0.193 177.151 177.300 0.074 0.000 1.237 185 P CA 0.045 63.156 63.100 0.018 0.000 0.793 185 P CB 0.890 32.714 31.700 0.207 0.000 0.977 186 S N 0.007 115.773 115.700 0.109 0.000 2.414 186 S HA -0.122 nan 4.470 nan 0.000 0.227 186 S C -0.842 173.813 174.600 0.092 0.000 1.022 186 S CA 3.172 61.431 58.200 0.098 0.000 0.958 186 S CB 0.766 64.034 63.200 0.114 0.000 0.797 186 S HN 0.669 9.547 8.310 0.148 -0.479 0.493 187 T N -5.634 108.981 114.554 0.102 0.000 2.906 187 T HA 0.276 nan 4.350 nan 0.000 0.295 187 T C 0.048 174.800 174.700 0.087 0.000 1.075 187 T CA -2.450 59.701 62.100 0.085 0.000 1.005 187 T CB 3.695 72.612 68.868 0.081 0.000 1.136 187 T HN -0.593 7.719 8.240 0.121 0.000 0.498 188 N N 2.175 120.917 118.700 0.071 0.000 2.166 188 N HA -0.427 nan 4.740 nan 0.000 0.186 188 N C 1.763 177.312 175.510 0.066 0.000 1.019 188 N CA 4.152 57.243 53.050 0.068 0.000 0.856 188 N CB -0.281 38.238 38.487 0.052 0.000 0.993 188 N HN 0.535 8.952 8.380 0.062 0.000 0.426 189 Q N 0.367 120.202 119.800 0.058 0.000 2.061 189 Q HA -0.270 nan 4.340 nan 0.000 0.204 189 Q C 2.194 178.225 176.000 0.053 0.000 0.984 189 Q CA 3.285 59.117 55.803 0.049 0.000 0.846 189 Q CB -0.509 28.256 28.738 0.046 0.000 0.902 189 Q HN 0.240 8.534 8.270 0.058 0.011 0.421 190 E N 0.149 120.395 120.200 0.076 0.000 2.085 190 E HA -0.440 nan 4.350 nan 0.000 0.194 190 E C 1.862 178.516 176.600 0.091 0.000 0.994 190 E CA 2.999 59.454 56.400 0.092 0.000 0.801 190 E CB -0.220 29.569 29.700 0.149 0.000 0.743 190 E HN -0.081 8.329 8.360 0.083 0.000 0.453 191 Q N -1.235 118.647 119.800 0.136 0.000 2.061 191 Q HA -0.334 nan 4.340 nan 0.000 0.204 191 Q C 2.397 178.460 176.000 0.106 0.000 0.984 191 Q CA 3.120 59.040 55.803 0.195 0.000 0.846 191 Q CB -0.276 28.564 28.738 0.170 0.000 0.902 191 Q HN -0.104 8.174 8.270 0.128 0.068 0.421 192 T N -3.185 111.402 114.554 0.056 0.000 2.896 192 T HA -0.117 nan 4.350 nan 0.000 0.263 192 T C 2.731 177.416 174.700 -0.024 0.000 1.050 192 T CA 3.534 65.650 62.100 0.026 0.000 1.140 192 T CB -0.939 67.948 68.868 0.031 0.000 0.877 192 T HN -0.188 8.080 8.240 0.060 0.008 0.457 193 S N 4.138 119.815 115.700 -0.039 0.000 2.370 193 S HA -0.325 nan 4.470 nan 0.000 0.226 193 S C 1.703 176.206 174.600 -0.162 0.000 1.033 193 S CA 4.271 62.428 58.200 -0.072 0.000 1.011 193 S CB -0.413 62.753 63.200 -0.056 0.000 0.852 193 S HN 0.221 8.525 8.310 -0.010 0.000 0.457 194 L N -0.999 120.037 121.223 -0.311 0.000 2.221 194 L HA -0.059 nan 4.340 nan 0.000 0.202 194 L C 1.403 177.876 176.870 -0.661 0.000 1.074 194 L CA 2.969 57.429 54.840 -0.633 0.000 0.795 194 L CB 0.534 41.918 42.059 -1.125 0.000 0.960 194 L HN -0.096 7.975 8.230 -0.258 0.005 0.458 195 Y N -6.314 113.967 120.300 -0.032 0.000 2.481 195 Y HA 0.051 nan 4.550 nan 0.000 0.247 195 Y C 0.827 176.664 175.900 -0.105 0.000 1.151 195 Y CA 0.244 58.228 58.100 -0.194 0.000 1.238 195 Y CB -0.342 37.894 38.460 -0.375 0.000 1.179 195 Y HN 0.148 8.213 8.280 -0.359 0.000 0.524 196 V N -2.383 117.556 119.914 0.042 0.000 0.595 196 V HA -0.644 nan 4.120 nan 0.000 0.092 196 V C 0.541 176.666 176.094 0.053 0.000 1.786 196 V CA 3.049 65.380 62.300 0.053 0.000 3.384 196 V CB -1.191 30.683 31.823 0.084 0.000 0.670 196 V HN -0.168 7.923 8.190 -0.009 0.094 0.691 197 Q N -0.236 119.594 119.800 0.050 0.000 2.333 197 Q HA -0.074 nan 4.340 nan 0.000 0.299 197 Q C -0.389 175.637 176.000 0.043 0.000 1.067 197 Q CA 0.339 56.164 55.803 0.037 0.000 0.943 197 Q CB 0.524 29.272 28.738 0.016 0.000 1.233 197 Q HN -0.156 8.101 8.270 0.052 0.044 0.401 198 A N 2.668 125.512 122.820 0.038 0.000 2.238 198 A HA -0.016 nan 4.320 nan 0.000 0.208 198 A C -0.759 176.850 177.584 0.041 0.000 1.177 198 A CA 1.064 53.128 52.037 0.045 0.000 0.804 198 A CB 0.140 19.163 19.000 0.038 0.000 0.823 198 A HN 0.285 8.455 8.150 0.033 0.000 0.482 199 S N -3.248 112.467 115.700 0.025 0.000 2.706 199 S HA 0.160 nan 4.470 nan 0.000 0.270 199 S C -0.845 173.743 174.600 -0.021 0.000 1.163 199 S CA -0.273 57.934 58.200 0.012 0.000 1.042 199 S CB 0.837 64.045 63.200 0.013 0.000 1.079 199 S HN -0.843 7.397 8.310 0.019 0.081 0.474 200 G N 2.859 111.626 108.800 -0.054 0.000 2.588 200 G HA2 0.298 nan 3.960 nan 0.000 0.278 200 G HA3 0.298 nan 3.960 nan 0.000 0.278 200 G C -2.006 172.842 174.900 -0.087 0.000 1.307 200 G CA -0.456 44.569 45.100 -0.124 0.000 1.016 200 G HN 0.138 8.406 8.290 -0.035 0.000 0.503 201 R N -1.899 118.538 120.500 -0.105 0.000 2.764 201 R HA 0.182 nan 4.340 nan 0.000 0.250 201 R C -2.331 173.912 176.300 -0.096 0.000 1.122 201 R CA 0.446 56.500 56.100 -0.077 0.000 1.022 201 R CB 2.915 33.184 30.300 -0.053 0.000 1.266 201 R HN -0.328 7.854 8.270 -0.147 0.000 0.454 202 V N 6.413 126.263 119.914 -0.106 0.000 2.531 202 V HA 0.714 nan 4.120 nan 0.000 0.301 202 V C -1.894 174.077 176.094 -0.205 0.000 1.034 202 V CA -1.130 61.073 62.300 -0.161 0.000 0.865 202 V CB 2.855 34.588 31.823 -0.151 0.000 0.995 202 V HN 0.779 8.917 8.190 -0.088 0.000 0.424 203 T N 9.562 123.978 114.554 -0.229 0.000 2.815 203 T HA 0.621 nan 4.350 nan 0.000 0.289 203 T C -1.941 172.568 174.700 -0.319 0.000 1.000 203 T CA -0.631 61.335 62.100 -0.223 0.000 0.958 203 T CB 1.177 69.966 68.868 -0.131 0.000 0.944 203 T HN 0.727 8.840 8.240 -0.211 0.000 0.442 204 V N 7.403 127.071 119.914 -0.410 0.000 2.555 204 V HA 0.830 nan 4.120 nan 0.000 0.302 204 V C -1.943 174.024 176.094 -0.210 0.000 1.038 204 V CA -1.781 60.252 62.300 -0.444 0.000 0.887 204 V CB 2.245 33.526 31.823 -0.904 0.000 0.991 204 V HN 0.801 8.785 8.190 -0.344 0.000 0.434 205 S N 5.124 120.735 115.700 -0.149 0.000 2.596 205 S HA 0.813 nan 4.470 nan 0.000 0.270 205 S C -1.353 173.214 174.600 -0.055 0.000 1.155 205 S CA -1.302 56.850 58.200 -0.080 0.000 0.827 205 S CB 3.201 66.357 63.200 -0.073 0.000 1.130 205 S HN 0.284 8.494 8.310 -0.167 0.000 0.467 206 T N -3.808 110.730 114.554 -0.027 0.000 2.645 206 T HA 0.616 nan 4.350 nan 0.000 0.273 206 T C 0.896 175.588 174.700 -0.014 0.000 0.960 206 T CA -1.569 60.523 62.100 -0.013 0.000 1.051 206 T CB 2.403 71.279 68.868 0.015 0.000 1.366 206 T HN 0.403 8.629 8.240 -0.024 0.000 0.536 207 R N -0.521 119.974 120.500 -0.008 0.000 2.115 207 R HA -0.118 nan 4.340 nan 0.000 0.226 207 R C 1.746 178.043 176.300 -0.005 0.000 1.100 207 R CA 2.589 58.683 56.100 -0.009 0.000 0.980 207 R CB 0.361 30.656 30.300 -0.009 0.000 0.875 207 R HN 0.289 9.057 8.270 -0.004 -0.501 0.445 208 R N -3.051 117.450 120.500 0.002 0.000 2.246 208 R HA -0.041 nan 4.340 nan 0.000 0.199 208 R C -0.226 176.075 176.300 0.002 0.000 0.984 208 R CA 1.029 57.132 56.100 0.006 0.000 1.015 208 R CB 0.538 30.848 30.300 0.017 0.000 0.930 208 R HN -0.071 8.318 8.270 0.007 -0.116 0.475 209 S N -3.319 112.379 115.700 -0.003 0.000 2.661 209 S HA 0.210 nan 4.470 nan 0.000 0.268 209 S C -2.297 172.291 174.600 -0.021 0.000 1.162 209 S CA -0.897 57.296 58.200 -0.010 0.000 0.817 209 S CB 1.856 65.051 63.200 -0.009 0.000 1.141 209 S HN -0.716 7.591 8.310 -0.005 0.000 0.477 210 Q N -3.568 116.216 119.800 -0.027 0.000 2.527 210 Q HA 0.600 nan 4.340 nan 0.000 0.280 210 Q C -1.760 174.217 176.000 -0.039 0.000 0.977 210 Q CA -0.401 55.377 55.803 -0.041 0.000 0.837 210 Q CB 3.253 31.964 28.738 -0.045 0.000 1.454 210 Q HN 0.027 8.281 8.270 -0.026 0.000 0.387 211 Q N -0.072 119.700 119.800 -0.047 0.000 2.305 211 Q HA 0.395 nan 4.340 nan 0.000 0.271 211 Q C -1.944 174.010 176.000 -0.076 0.000 1.046 211 Q CA -0.285 55.497 55.803 -0.036 0.000 0.798 211 Q CB 4.655 33.421 28.738 0.048 0.000 1.286 211 Q HN 0.559 8.785 8.270 -0.074 0.000 0.435 212 T N 5.054 119.564 114.554 -0.073 0.000 2.809 212 T HA 0.675 nan 4.350 nan 0.000 0.284 212 T C -1.050 173.605 174.700 -0.075 0.000 0.992 212 T CA -0.672 61.378 62.100 -0.083 0.000 0.957 212 T CB 0.793 69.623 68.868 -0.063 0.000 0.942 212 T HN 0.051 8.256 8.240 -0.059 0.000 0.439 213 I N 7.428 127.949 120.570 -0.081 0.000 2.530 213 I HA 0.376 nan 4.170 nan 0.000 0.297 213 I C -1.864 174.241 176.117 -0.021 0.000 1.011 213 I CA -1.827 59.437 61.300 -0.060 0.000 1.107 213 I CB 4.445 42.364 38.000 -0.136 0.000 1.285 213 I HN 0.991 9.148 8.210 -0.089 0.000 0.436 214 I N 0.340 120.921 120.570 0.018 0.000 2.474 214 I HA 0.652 nan 4.170 nan 0.000 0.294 214 I C -1.963 174.202 176.117 0.079 0.000 1.005 214 I CA -3.973 57.339 61.300 0.019 0.000 1.113 214 I CB 1.234 39.243 38.000 0.015 0.000 1.289 214 I HN 0.060 8.294 8.210 0.040 0.000 0.436 215 P HA 0.050 nan 4.420 nan 0.000 0.272 215 P C -2.173 175.293 177.300 0.277 0.000 1.254 215 P CA -0.363 62.833 63.100 0.160 0.000 0.795 215 P CB 0.750 32.451 31.700 0.002 0.000 1.022 216 N N -1.570 117.404 118.700 0.455 0.000 2.558 216 N HA 0.266 nan 4.740 nan 0.000 0.285 216 N C -0.955 174.614 175.510 0.099 0.000 1.112 216 N CA -0.394 52.734 53.050 0.130 0.000 0.857 216 N CB 3.106 41.551 38.487 -0.070 0.000 1.376 216 N HN 0.165 9.162 8.380 1.028 0.000 0.526 217 I N 2.485 123.103 120.570 0.080 0.000 2.474 217 I HA 0.253 nan 4.170 nan 0.000 0.287 217 I C 0.237 176.381 176.117 0.045 0.000 1.048 217 I CA 0.652 61.995 61.300 0.072 0.000 1.383 217 I CB 0.465 38.510 38.000 0.075 0.000 1.412 217 I HN 0.384 8.637 8.210 0.070 0.000 0.531 218 G N 5.290 114.118 108.800 0.046 0.000 2.347 218 G HA2 -0.140 nan 3.960 nan 0.000 0.303 218 G HA3 -0.140 nan 3.960 nan 0.000 0.303 218 G C -2.672 172.253 174.900 0.042 0.000 1.481 218 G CA -0.412 44.709 45.100 0.036 0.000 0.914 218 G HN -0.118 8.207 8.290 0.059 0.000 0.638 219 S N 0.538 116.265 115.700 0.046 0.000 2.537 219 S HA 0.554 nan 4.470 nan 0.000 0.275 219 S C -0.541 174.087 174.600 0.047 0.000 1.272 219 S CA -0.430 57.807 58.200 0.062 0.000 1.050 219 S CB 1.017 64.261 63.200 0.074 0.000 0.961 219 S HN 0.014 8.348 8.310 0.040 0.000 0.496 220 R N 5.030 125.563 120.500 0.055 0.000 2.944 220 R HA 0.488 nan 4.340 nan 0.000 0.233 220 R C -2.471 173.873 176.300 0.074 0.000 1.346 220 R CA -2.708 53.416 56.100 0.041 0.000 1.082 220 R CB 0.046 30.357 30.300 0.020 0.000 1.434 220 R HN -0.411 7.899 8.270 0.067 0.000 0.510 221 P HA -0.010 nan 4.420 nan 0.000 0.271 221 P C -0.927 176.469 177.300 0.160 0.000 1.216 221 P CA -0.704 62.459 63.100 0.105 0.000 0.771 221 P CB 0.473 32.211 31.700 0.063 0.000 0.864 222 W N 4.091 125.381 121.300 -0.017 0.000 2.520 222 W HA -0.195 nan 4.660 nan 0.000 0.337 222 W C -1.779 174.723 176.519 -0.029 0.000 1.406 222 W CA 1.578 58.912 57.345 -0.019 0.000 1.318 222 W CB 0.355 29.807 29.460 -0.014 0.000 1.338 222 W HN 0.020 8.413 8.180 0.355 0.000 0.570 223 V N 9.497 129.349 119.914 -0.104 0.000 2.482 223 V HA 0.182 nan 4.120 nan 0.000 0.295 223 V C -0.277 175.650 176.094 -0.278 0.000 1.026 223 V CA -1.327 60.904 62.300 -0.115 0.000 0.856 223 V CB 2.576 34.345 31.823 -0.090 0.000 1.001 223 V HN 0.391 8.441 8.190 -0.233 0.000 0.424 224 R N 5.843 126.211 120.500 -0.220 0.000 3.251 224 R HA -0.305 nan 4.340 nan 0.000 0.249 224 R C -0.500 175.527 176.300 -0.455 0.000 0.949 224 R CA 0.750 56.706 56.100 -0.240 0.000 0.645 224 R CB -1.549 28.654 30.300 -0.163 0.000 1.065 224 R HN 0.898 9.109 8.270 -0.098 0.000 0.452 225 G N -6.464 101.810 108.800 -0.877 0.000 2.179 225 G HA2 -0.398 nan 3.960 nan 0.000 0.260 225 G HA3 -0.398 nan 3.960 nan 0.000 0.260 225 G C -1.274 172.635 174.900 -1.653 0.000 0.977 225 G CA 0.160 44.424 45.100 -1.394 0.000 0.641 225 G HN -0.071 7.675 8.290 -0.906 0.000 0.533 226 L N -1.356 119.229 121.223 -1.064 0.000 2.354 226 L HA 0.331 nan 4.340 nan 0.000 0.269 226 L C -0.290 176.385 176.870 -0.326 0.000 1.005 226 L CA -1.233 53.237 54.840 -0.617 0.000 0.819 226 L CB 2.187 43.958 42.059 -0.480 0.000 1.311 226 L HN -0.422 7.101 8.230 -0.855 0.194 0.423 227 S N 1.016 116.656 115.700 -0.100 0.000 2.540 227 S HA 0.021 nan 4.470 nan 0.000 0.218 227 S C -0.786 173.840 174.600 0.043 0.000 0.977 227 S CA 0.594 58.819 58.200 0.041 0.000 0.918 227 S CB 0.477 63.759 63.200 0.137 0.000 0.806 227 S HN 0.632 8.891 8.310 -0.085 0.000 0.496 228 S N 2.287 118.019 115.700 0.052 0.000 2.681 228 S HA 0.513 nan 4.470 nan 0.000 0.270 228 S C -0.440 174.250 174.600 0.150 0.000 1.209 228 S CA -0.094 58.171 58.200 0.108 0.000 0.988 228 S CB 1.363 64.686 63.200 0.206 0.000 1.006 228 S HN -0.371 7.954 8.310 0.025 0.000 0.558 229 R N -2.662 117.965 120.500 0.212 0.000 2.739 229 R HA 0.705 nan 4.340 nan 0.000 0.271 229 R C -2.096 174.394 176.300 0.316 0.000 1.010 229 R CA -1.951 54.319 56.100 0.284 0.000 0.897 229 R CB 4.540 34.963 30.300 0.205 0.000 1.236 229 R HN -0.242 8.100 8.270 0.120 0.000 0.466 230 I N -3.571 117.190 120.570 0.317 0.000 2.569 230 I HA 0.840 nan 4.170 nan 0.000 0.296 230 I C -1.563 174.646 176.117 0.154 0.000 1.028 230 I CA -2.268 59.125 61.300 0.155 0.000 1.082 230 I CB 3.003 41.040 38.000 0.062 0.000 1.264 230 I HN 0.313 8.747 8.210 0.373 0.000 0.429 231 S N 2.869 118.621 115.700 0.087 0.000 2.509 231 S HA 0.699 nan 4.470 nan 0.000 0.297 231 S C -1.110 173.375 174.600 -0.192 0.000 1.118 231 S CA -1.092 57.109 58.200 0.001 0.000 1.074 231 S CB 1.776 65.025 63.200 0.081 0.000 1.038 231 S HN 0.124 8.449 8.310 0.026 0.000 0.498 232 I N 3.296 123.656 120.570 -0.349 0.000 2.428 232 I HA 0.428 nan 4.170 nan 0.000 0.296 232 I C -1.452 174.209 176.117 -0.760 0.000 0.985 232 I CA -1.503 59.543 61.300 -0.423 0.000 1.260 232 I CB -0.043 37.759 38.000 -0.331 0.000 1.389 232 I HN 0.279 8.329 8.210 -0.265 0.000 0.484 233 Y N 3.772 123.713 120.300 -0.599 0.000 2.634 233 Y HA 0.301 nan 4.550 nan 0.000 0.340 233 Y C -1.963 173.543 175.900 -0.656 0.000 1.058 233 Y CA -1.597 56.020 58.100 -0.805 0.000 1.081 233 Y CB 4.631 42.103 38.460 -1.647 0.000 1.295 233 Y HN 0.525 8.474 8.280 -0.551 0.000 0.487 234 W N -3.505 117.604 121.300 -0.317 0.000 3.107 234 W HA 0.692 nan 4.660 nan 0.000 0.331 234 W C -2.099 174.539 176.519 0.199 0.000 1.204 234 W CA -2.083 55.221 57.345 -0.068 0.000 1.184 234 W CB 3.161 32.594 29.460 -0.045 0.000 1.421 234 W HN -0.020 7.853 8.180 -0.512 0.000 0.544 235 T N 2.393 117.273 114.554 0.544 0.000 2.971 235 T HA 0.324 nan 4.350 nan 0.000 0.304 235 T C -1.853 173.159 174.700 0.520 0.000 1.038 235 T CA -0.322 62.027 62.100 0.415 0.000 1.007 235 T CB 2.750 71.900 68.868 0.471 0.000 1.055 235 T HN 0.546 9.191 8.240 0.674 0.000 0.451 236 I N 4.941 125.765 120.570 0.423 0.000 2.392 236 I HA 0.676 nan 4.170 nan 0.000 0.295 236 I C -0.681 175.610 176.117 0.290 0.000 0.985 236 I CA -0.432 61.099 61.300 0.384 0.000 1.221 236 I CB 1.695 39.909 38.000 0.357 0.000 1.366 236 I HN 0.164 8.556 8.210 0.303 0.000 0.467 237 V N 7.833 127.916 119.914 0.282 0.000 2.384 237 V HA 0.274 nan 4.120 nan 0.000 0.287 237 V C -1.050 175.109 176.094 0.107 0.000 1.020 237 V CA -1.699 60.720 62.300 0.197 0.000 0.850 237 V CB 1.080 33.064 31.823 0.268 0.000 0.987 237 V HN 0.924 9.186 8.190 0.297 0.107 0.436 238 K N 6.671 127.113 120.400 0.069 0.000 2.107 238 K HA 0.447 nan 4.320 nan 0.000 0.251 238 K C -2.174 174.413 176.600 -0.022 0.000 1.012 238 K CA -2.159 54.147 56.287 0.032 0.000 0.920 238 K CB 0.169 32.691 32.500 0.037 0.000 1.033 238 K HN 0.242 8.534 8.250 0.069 0.000 0.478 239 P HA -0.249 nan 4.420 nan 0.000 0.265 239 P C -0.541 176.716 177.300 -0.071 0.000 1.193 239 P CA 1.166 64.202 63.100 -0.107 0.000 0.765 239 P CB -0.244 31.391 31.700 -0.108 0.000 0.823 240 G N 3.782 112.532 108.800 -0.083 0.000 2.205 240 G HA2 -0.536 nan 3.960 nan 0.000 0.261 240 G HA3 -0.536 nan 3.960 nan 0.000 0.261 240 G C -1.001 173.874 174.900 -0.042 0.000 0.980 240 G CA 0.261 45.326 45.100 -0.059 0.000 0.632 240 G HN 0.456 8.677 8.290 -0.114 0.000 0.533 241 D N -0.548 119.831 120.400 -0.033 0.000 2.511 241 D HA 0.300 nan 4.640 nan 0.000 0.276 241 D C -1.659 174.629 176.300 -0.020 0.000 1.220 241 D CA -0.696 53.294 54.000 -0.017 0.000 1.077 241 D CB 3.023 43.826 40.800 0.005 0.000 1.126 241 D HN -0.516 7.762 8.370 -0.039 0.068 0.583 242 V N -1.647 118.259 119.914 -0.014 0.000 2.851 242 V HA 0.446 nan 4.120 nan 0.000 0.307 242 V C -2.036 174.041 176.094 -0.028 0.000 1.129 242 V CA -1.756 60.529 62.300 -0.025 0.000 0.932 242 V CB 3.297 35.099 31.823 -0.036 0.000 1.024 242 V HN -0.170 8.015 8.190 -0.008 0.000 0.426 243 L N 8.947 130.143 121.223 -0.046 0.000 2.312 243 L HA 0.559 nan 4.340 nan 0.000 0.281 243 L C -1.807 175.016 176.870 -0.079 0.000 1.070 243 L CA -0.675 54.110 54.840 -0.092 0.000 0.805 243 L CB 2.530 44.450 42.059 -0.230 0.000 1.174 243 L HN 0.479 8.574 8.230 -0.042 0.110 0.434 244 V N 7.849 127.711 119.914 -0.087 0.000 2.483 244 V HA 0.513 nan 4.120 nan 0.000 0.297 244 V C -1.423 174.609 176.094 -0.103 0.000 1.027 244 V CA -1.093 61.165 62.300 -0.070 0.000 0.855 244 V CB 1.977 33.764 31.823 -0.060 0.000 0.995 244 V HN 0.675 8.806 8.190 -0.098 0.000 0.424 245 I N 8.102 128.632 120.570 -0.067 0.000 2.354 245 I HA 0.494 nan 4.170 nan 0.000 0.292 245 I C -2.184 173.917 176.117 -0.026 0.000 0.989 245 I CA -0.880 60.358 61.300 -0.104 0.000 1.188 245 I CB 1.649 39.633 38.000 -0.026 0.000 1.342 245 I HN 0.653 8.856 8.210 -0.011 0.000 0.457 246 N N 8.389 127.043 118.700 -0.077 0.000 2.410 246 N HA 0.552 nan 4.740 nan 0.000 0.287 246 N C -2.556 172.933 175.510 -0.036 0.000 1.044 246 N CA -0.672 52.363 53.050 -0.024 0.000 0.881 246 N CB 3.469 41.932 38.487 -0.040 0.000 1.405 246 N HN 0.593 8.878 8.380 -0.159 0.000 0.490 247 S N 3.295 119.012 115.700 0.028 0.000 2.570 247 S HA 0.550 nan 4.470 nan 0.000 0.270 247 S C -2.699 171.962 174.600 0.101 0.000 1.149 247 S CA -1.016 57.197 58.200 0.021 0.000 0.837 247 S CB 2.870 66.071 63.200 0.002 0.000 1.124 247 S HN 0.598 8.846 8.310 0.077 0.107 0.465 248 N N 2.172 120.902 118.700 0.050 0.000 2.240 248 N HA 0.289 nan 4.740 nan 0.000 0.240 248 N C -1.137 174.314 175.510 -0.097 0.000 1.277 248 N CA -1.373 51.718 53.050 0.068 0.000 0.873 248 N CB 2.532 41.034 38.487 0.026 0.000 1.222 248 N HN -0.109 8.259 8.380 -0.019 0.000 0.507 249 G N -1.226 107.409 108.800 -0.275 0.000 2.329 249 G HA2 -0.098 nan 3.960 nan 0.000 0.308 249 G HA3 -0.098 nan 3.960 nan 0.000 0.308 249 G C -1.912 172.594 174.900 -0.657 0.000 1.587 249 G CA 0.031 44.686 45.100 -0.743 0.000 0.978 249 G HN -0.439 7.734 8.290 -0.100 0.057 0.685 250 N N -4.427 113.531 118.700 -1.236 0.000 2.863 250 N HA -0.464 nan 4.740 nan 0.000 0.245 250 N C -0.973 174.275 175.510 -0.436 0.000 1.001 250 N CA 1.738 54.126 53.050 -1.104 0.000 0.901 250 N CB -0.740 37.382 38.487 -0.609 0.000 1.124 250 N HN 0.463 7.764 8.380 -1.798 0.000 0.582 251 L N -0.762 120.316 121.223 -0.242 0.000 2.367 251 L HA 0.241 nan 4.340 nan 0.000 0.275 251 L C -1.752 175.077 176.870 -0.069 0.000 1.129 251 L CA 0.678 55.455 54.840 -0.106 0.000 0.839 251 L CB 0.902 42.898 42.059 -0.104 0.000 1.133 251 L HN -0.872 7.175 8.230 -0.225 0.047 0.453 252 I N 6.894 127.442 120.570 -0.036 0.000 2.306 252 I HA 0.252 nan 4.170 nan 0.000 0.288 252 I C -1.330 174.788 176.117 0.002 0.000 1.036 252 I CA -2.433 58.855 61.300 -0.020 0.000 1.221 252 I CB -1.433 36.577 38.000 0.017 0.000 1.385 252 I HN 0.111 8.245 8.210 0.027 0.092 0.472 253 A N 9.047 131.778 122.820 -0.147 0.000 2.322 253 A HA 0.479 nan 4.320 nan 0.000 0.269 253 A C -2.649 174.929 177.584 -0.010 0.000 1.094 253 A CA -2.649 49.241 52.037 -0.246 0.000 0.807 253 A CB 0.009 18.523 19.000 -0.809 0.000 1.047 253 A HN 0.768 8.718 8.150 -0.189 0.087 0.487 254 P HA 0.252 nan 4.420 nan 0.000 0.277 254 P C -0.740 176.703 177.300 0.239 0.000 1.240 254 P CA -0.341 62.892 63.100 0.222 0.000 0.798 254 P CB 0.860 32.770 31.700 0.350 0.000 0.979 255 R N -1.433 119.341 120.500 0.457 0.000 2.362 255 R HA 0.184 nan 4.340 nan 0.000 0.227 255 R C -0.537 176.138 176.300 0.625 0.000 0.905 255 R CA 0.056 56.482 56.100 0.544 0.000 1.067 255 R CB 1.052 31.640 30.300 0.480 0.000 1.078 255 R HN -0.185 8.381 8.270 0.493 0.000 0.516 256 G N -2.405 106.760 108.800 0.608 0.000 2.373 256 G HA2 0.039 nan 3.960 nan 0.000 0.250 256 G HA3 0.039 nan 3.960 nan 0.000 0.250 256 G C -2.547 172.346 174.900 -0.012 0.000 1.304 256 G CA -0.067 45.156 45.100 0.206 0.000 0.948 256 G HN -0.489 8.154 8.290 0.687 0.059 0.474 257 Y N -3.865 116.032 120.300 -0.672 0.000 2.499 257 Y HA 0.591 nan 4.550 nan 0.000 0.347 257 Y C -1.820 173.751 175.900 -0.549 0.000 0.987 257 Y CA -2.948 54.793 58.100 -0.597 0.000 1.044 257 Y CB 2.397 40.456 38.460 -0.669 0.000 1.245 257 Y HN -0.115 7.480 8.280 -1.142 0.000 0.461 258 F N 1.574 121.602 119.950 0.130 0.000 2.384 258 F HA 0.395 nan 4.527 nan 0.000 0.338 258 F C -0.644 175.263 175.800 0.178 0.000 1.103 258 F CA -0.269 57.827 58.000 0.161 0.000 1.157 258 F CB 1.694 40.796 39.000 0.171 0.000 1.167 258 F HN 0.490 9.032 8.300 0.402 0.000 0.529 259 K N 1.304 121.853 120.400 0.248 0.000 2.156 259 K HA 0.542 nan 4.320 nan 0.000 0.271 259 K C -0.911 175.732 176.600 0.072 0.000 0.995 259 K CA -1.181 55.202 56.287 0.160 0.000 0.890 259 K CB 1.164 33.616 32.500 -0.079 0.000 1.073 259 K HN 0.164 8.513 8.250 0.165 0.000 0.454 260 M N 4.320 123.955 119.600 0.058 0.000 2.318 260 M HA 0.165 nan 4.480 nan 0.000 0.347 260 M C -0.499 175.783 176.300 -0.031 0.000 1.175 260 M CA 0.218 55.528 55.300 0.017 0.000 1.075 260 M CB 1.410 34.038 32.600 0.046 0.000 1.614 260 M HN -0.305 8.041 8.290 0.094 0.000 0.456 261 R N -0.316 120.147 120.500 -0.062 0.000 3.018 261 R HA 0.397 nan 4.340 nan 0.000 0.243 261 R C -0.960 175.308 176.300 -0.054 0.000 1.315 261 R CA -1.583 54.479 56.100 -0.064 0.000 1.039 261 R CB 2.051 32.292 30.300 -0.097 0.000 1.315 261 R HN 0.089 8.312 8.270 -0.078 0.000 0.492 262 T N 1.745 116.273 114.554 -0.043 0.000 2.847 262 T HA 0.330 nan 4.350 nan 0.000 0.291 262 T C -1.124 173.557 174.700 -0.033 0.000 0.998 262 T CA -0.275 61.807 62.100 -0.029 0.000 0.967 262 T CB 0.537 69.400 68.868 -0.010 0.000 0.954 262 T HN 0.140 8.353 8.240 -0.044 0.000 0.441 263 G N 4.373 113.155 108.800 -0.031 0.000 2.677 263 G HA2 0.302 nan 3.960 nan 0.000 0.283 263 G HA3 0.302 nan 3.960 nan 0.000 0.283 263 G C -1.692 173.211 174.900 0.004 0.000 1.221 263 G CA 0.428 45.514 45.100 -0.022 0.000 0.851 263 G HN 0.088 8.360 8.290 -0.029 0.000 0.504 264 K N -0.402 120.018 120.400 0.032 0.000 2.440 264 K HA 0.211 nan 4.320 nan 0.000 0.206 264 K C -0.178 176.535 176.600 0.188 0.000 1.025 264 K CA -0.184 56.150 56.287 0.079 0.000 1.135 264 K CB -0.210 32.332 32.500 0.069 0.000 0.856 264 K HN 0.348 8.613 8.250 0.025 0.000 0.502 265 S N 0.966 116.732 115.700 0.109 0.000 2.601 265 S HA 0.138 nan 4.470 nan 0.000 0.271 265 S C -0.572 174.148 174.600 0.200 0.000 1.305 265 S CA 0.270 58.548 58.200 0.131 0.000 1.022 265 S CB 0.653 63.799 63.200 -0.091 0.000 0.940 265 S HN -0.277 7.979 8.310 0.032 0.073 0.525 266 S N 0.927 116.763 115.700 0.226 0.000 2.727 266 S HA 0.312 nan 4.470 nan 0.000 0.278 266 S C -2.402 172.258 174.600 0.100 0.000 1.186 266 S CA -1.249 57.050 58.200 0.165 0.000 0.836 266 S CB 1.941 65.262 63.200 0.202 0.000 1.186 266 S HN 0.162 8.595 8.310 0.204 0.000 0.499 267 I N -0.388 120.193 120.570 0.018 0.000 2.846 267 I HA 0.708 nan 4.170 nan 0.000 0.307 267 I C -2.184 173.911 176.117 -0.037 0.000 1.053 267 I CA -2.161 59.116 61.300 -0.039 0.000 1.050 267 I CB 3.522 41.457 38.000 -0.108 0.000 1.239 267 I HN 0.023 8.249 8.210 0.026 0.000 0.439 268 M N 4.871 124.448 119.600 -0.038 0.000 2.371 268 M HA 0.328 nan 4.480 nan 0.000 0.287 268 M C -2.321 173.964 176.300 -0.024 0.000 1.149 268 M CA -0.748 54.533 55.300 -0.031 0.000 0.929 268 M CB 4.194 36.768 32.600 -0.044 0.000 1.683 268 M HN 0.832 9.105 8.290 -0.028 0.000 0.470 269 R N 4.545 125.035 120.500 -0.017 0.000 2.229 269 R HA 0.634 nan 4.340 nan 0.000 0.328 269 R C -1.334 174.957 176.300 -0.015 0.000 1.009 269 R CA -0.341 55.751 56.100 -0.013 0.000 0.864 269 R CB 1.040 31.334 30.300 -0.009 0.000 1.085 269 R HN 0.380 8.641 8.270 -0.015 0.000 0.453 270 S N 3.240 118.929 115.700 -0.018 0.000 2.542 270 S HA 0.164 nan 4.470 nan 0.000 0.276 270 S C -1.479 173.112 174.600 -0.015 0.000 1.148 270 S CA -0.652 57.539 58.200 -0.015 0.000 0.886 270 S CB 2.002 65.192 63.200 -0.017 0.000 1.109 270 S HN 0.403 8.701 8.310 -0.021 0.000 0.458 271 D N 5.960 126.357 120.400 -0.007 0.000 2.402 271 D HA 0.137 nan 4.640 nan 0.000 0.216 271 D C -0.351 175.948 176.300 -0.003 0.000 1.128 271 D CA 0.136 54.134 54.000 -0.004 0.000 0.833 271 D CB 0.356 41.157 40.800 0.002 0.000 0.971 271 D HN 0.352 8.720 8.370 -0.004 0.000 0.503 272 A N 1.731 124.549 122.820 -0.004 0.000 2.445 272 A HA 0.181 nan 4.320 nan 0.000 0.242 272 A C -2.075 175.507 177.584 -0.004 0.000 1.075 272 A CA -1.257 50.780 52.037 0.000 0.000 0.777 272 A CB -0.365 18.638 19.000 0.004 0.000 1.013 272 A HN -0.434 7.643 8.150 -0.006 0.070 0.493 273 P HA 0.014 nan 4.420 nan 0.000 0.268 273 P C -1.441 175.858 177.300 -0.002 0.000 1.205 273 P CA 0.428 63.527 63.100 -0.001 0.000 0.771 273 P CB 0.345 32.047 31.700 0.003 0.000 0.858 274 I N 2.163 122.729 120.570 -0.007 0.000 2.499 274 I HA 0.436 nan 4.170 nan 0.000 0.296 274 I C -0.985 175.132 176.117 0.001 0.000 0.992 274 I CA -0.077 61.220 61.300 -0.004 0.000 1.297 274 I CB 1.434 39.426 38.000 -0.014 0.000 1.410 274 I HN 0.184 8.389 8.210 -0.009 0.000 0.507 275 D N 4.919 125.323 120.400 0.006 0.000 2.579 275 D HA 0.239 nan 4.640 nan 0.000 0.257 275 D C -1.886 174.419 176.300 0.009 0.000 1.176 275 D CA -2.055 51.949 54.000 0.007 0.000 0.914 275 D CB 4.492 45.298 40.800 0.010 0.000 1.431 275 D HN 0.428 8.804 8.370 0.010 0.000 0.454 276 T N 1.791 116.349 114.554 0.007 0.000 2.832 276 T HA 0.336 nan 4.350 nan 0.000 0.313 276 T C -0.976 173.728 174.700 0.007 0.000 1.035 276 T CA -0.297 61.807 62.100 0.007 0.000 0.950 276 T CB -0.999 67.872 68.868 0.004 0.000 0.984 276 T HN 0.110 8.354 8.240 0.006 0.000 0.486 277 c N 3.309 121.915 118.600 0.009 0.000 3.292 277 c HA 0.385 nan 4.570 nan 0.000 0.338 277 c C -2.758 171.336 174.090 0.008 0.000 1.323 277 c CA -2.089 54.245 56.329 0.009 0.000 1.232 277 c CB 2.784 45.301 42.510 0.012 0.000 1.517 277 c HN 0.068 8.304 8.230 0.011 0.000 0.470 278 I N -1.688 118.884 120.570 0.004 0.000 2.377 278 I HA 0.626 nan 4.170 nan 0.000 0.293 278 I C -1.850 174.270 176.117 0.005 0.000 0.987 278 I CA -1.839 59.459 61.300 -0.004 0.000 1.185 278 I CB 1.748 39.739 38.000 -0.014 0.000 1.341 278 I HN -0.080 8.133 8.210 0.005 0.000 0.455 279 S N 6.756 122.463 115.700 0.012 0.000 2.626 279 S HA 0.197 nan 4.470 nan 0.000 0.275 279 S C -1.040 173.596 174.600 0.060 0.000 1.175 279 S CA -0.179 58.042 58.200 0.036 0.000 0.982 279 S CB 1.224 64.455 63.200 0.053 0.000 1.093 279 S HN 0.417 8.622 8.310 0.003 0.107 0.472 280 E N 6.400 126.639 120.200 0.064 0.000 2.152 280 E HA -0.045 nan 4.350 nan 0.000 0.192 280 E C -0.492 176.250 176.600 0.238 0.000 0.983 280 E CA 2.341 58.824 56.400 0.138 0.000 0.818 280 E CB 0.543 30.298 29.700 0.092 0.000 0.758 280 E HN 0.401 8.786 8.360 0.042 0.000 0.467 281 c N -1.043 117.644 118.600 0.145 0.000 2.307 281 c HA 0.569 nan 4.570 nan 0.000 0.340 281 c C -1.276 172.897 174.090 0.138 0.000 1.275 281 c CA -1.555 54.849 56.329 0.124 0.000 1.811 281 c CB -0.176 42.381 42.510 0.078 0.000 2.372 281 c HN -0.364 7.931 8.230 0.109 0.000 0.531 282 I N 9.375 130.040 120.570 0.158 0.000 2.509 282 I HA 0.427 nan 4.170 nan 0.000 0.293 282 I C -1.773 174.408 176.117 0.107 0.000 1.020 282 I CA -0.983 60.399 61.300 0.137 0.000 1.088 282 I CB 3.979 42.076 38.000 0.162 0.000 1.267 282 I HN 0.806 9.116 8.210 0.165 0.000 0.430 283 T N 7.384 121.983 114.554 0.075 0.000 2.893 283 T HA 0.536 nan 4.350 nan 0.000 0.291 283 T C -1.531 173.191 174.700 0.037 0.000 1.028 283 T CA -2.688 59.446 62.100 0.056 0.000 0.995 283 T CB 1.783 70.686 68.868 0.059 0.000 1.051 283 T HN -0.177 8.105 8.240 0.070 0.000 0.470 284 P HA -0.036 nan 4.420 nan 0.000 0.225 284 P C 0.115 177.423 177.300 0.012 0.000 1.148 284 P CA 1.782 64.887 63.100 0.009 0.000 0.779 284 P CB 0.170 31.870 31.700 -0.001 0.000 0.780 285 N N -2.126 116.587 118.700 0.020 0.000 2.461 285 N HA -0.088 nan 4.740 nan 0.000 0.188 285 N C -0.486 175.040 175.510 0.027 0.000 1.134 285 N CA 0.414 53.477 53.050 0.023 0.000 0.878 285 N CB -0.209 38.297 38.487 0.031 0.000 0.972 285 N HN 0.127 8.502 8.380 0.023 0.018 0.456 286 G N -3.413 105.405 108.800 0.030 0.000 2.440 286 G HA2 -0.240 nan 3.960 nan 0.000 0.684 286 G HA3 -0.240 nan 3.960 nan 0.000 0.684 286 G C -1.443 173.484 174.900 0.046 0.000 1.309 286 G CA -0.704 44.415 45.100 0.033 0.000 0.931 286 G HN -0.319 7.812 8.290 0.030 0.178 0.612 287 S N 1.729 117.459 115.700 0.049 0.000 2.585 287 S HA 0.553 nan 4.470 nan 0.000 0.273 287 S C -0.476 174.156 174.600 0.054 0.000 1.339 287 S CA 1.682 59.918 58.200 0.061 0.000 1.028 287 S CB 0.791 64.029 63.200 0.063 0.000 0.906 287 S HN 0.257 8.491 8.310 0.043 0.101 0.528 288 I N -3.458 117.147 120.570 0.059 0.000 2.730 288 I HA 0.604 nan 4.170 nan 0.000 0.298 288 I C -2.667 173.478 176.117 0.046 0.000 1.089 288 I CA -4.018 57.313 61.300 0.051 0.000 1.041 288 I CB 2.569 40.604 38.000 0.059 0.000 1.235 288 I HN -0.479 7.772 8.210 0.068 0.000 0.423 289 P HA 0.137 nan 4.420 nan 0.000 0.281 289 P C -0.835 176.478 177.300 0.021 0.000 1.252 289 P CA -0.361 62.755 63.100 0.027 0.000 0.778 289 P CB 0.696 32.408 31.700 0.021 0.000 0.895 290 N N 2.038 120.747 118.700 0.015 0.000 2.378 290 N HA -0.086 nan 4.740 nan 0.000 0.243 290 N C -0.563 174.938 175.510 -0.016 0.000 1.137 290 N CA 0.030 53.081 53.050 0.002 0.000 0.862 290 N CB -1.295 37.194 38.487 0.004 0.000 1.116 290 N HN 0.348 8.738 8.380 0.017 0.000 0.499 291 D N -2.911 117.482 120.400 -0.011 0.000 2.149 291 D HA -0.178 nan 4.640 nan 0.000 0.201 291 D C 0.181 176.460 176.300 -0.035 0.000 0.972 291 D CA 1.177 55.166 54.000 -0.019 0.000 0.835 291 D CB -0.251 40.544 40.800 -0.008 0.000 0.966 291 D HN 0.075 8.339 8.370 -0.002 0.105 0.476 292 K N -0.258 120.122 120.400 -0.033 0.000 2.098 292 K HA 0.229 nan 4.320 nan 0.000 0.257 292 K C -1.174 175.349 176.600 -0.128 0.000 0.999 292 K CA -1.903 54.352 56.287 -0.053 0.000 0.924 292 K CB 0.538 33.032 32.500 -0.011 0.000 1.028 292 K HN -0.513 7.726 8.250 -0.017 0.000 0.466 293 P HA 0.109 nan 4.420 nan 0.000 0.227 293 P C -1.289 175.594 177.300 -0.695 0.000 1.161 293 P CA 1.115 63.883 63.100 -0.554 0.000 0.788 293 P CB 0.875 32.078 31.700 -0.828 0.000 0.822 294 F N -2.798 117.146 119.950 -0.008 0.000 2.603 294 F HA 0.613 nan 4.527 nan 0.000 0.317 294 F C -2.269 173.519 175.800 -0.020 0.000 1.066 294 F CA -1.886 56.102 58.000 -0.021 0.000 0.941 294 F CB 3.568 42.541 39.000 -0.046 0.000 1.291 294 F HN -0.379 7.862 8.300 -0.098 0.000 0.472 295 Q N -0.575 119.325 119.800 0.167 0.000 2.456 295 Q HA 0.601 nan 4.340 nan 0.000 0.283 295 Q C -1.798 174.211 176.000 0.015 0.000 1.084 295 Q CA -1.642 54.222 55.803 0.102 0.000 0.801 295 Q CB 3.068 31.882 28.738 0.126 0.000 1.434 295 Q HN 0.787 9.066 8.270 0.181 0.099 0.419 296 N N -0.320 118.398 118.700 0.030 0.000 2.197 296 N HA 0.297 nan 4.740 nan 0.000 0.228 296 N C 1.089 176.719 175.510 0.199 0.000 1.212 296 N CA -0.449 52.594 53.050 -0.012 0.000 0.883 296 N CB 1.593 40.047 38.487 -0.055 0.000 1.107 296 N HN 0.313 8.731 8.380 0.062 0.000 0.519 297 V N 0.697 120.737 119.914 0.210 0.000 2.283 297 V HA -0.074 nan 4.120 nan 0.000 0.243 297 V C 0.096 176.301 176.094 0.185 0.000 1.039 297 V CA 2.376 64.775 62.300 0.166 0.000 1.016 297 V CB 0.177 32.069 31.823 0.114 0.000 0.650 297 V HN 0.214 8.781 8.190 0.207 -0.252 0.449 298 N N -4.087 114.726 118.700 0.189 0.000 2.555 298 N HA 0.111 nan 4.740 nan 0.000 0.265 298 N C -1.695 173.672 175.510 -0.239 0.000 1.135 298 N CA -0.444 52.591 53.050 -0.026 0.000 0.925 298 N CB 2.270 40.749 38.487 -0.014 0.000 1.662 298 N HN -0.572 8.246 8.380 0.260 -0.281 0.489 299 K N 0.047 120.045 120.400 -0.670 0.000 2.439 299 K HA -0.131 nan 4.320 nan 0.000 0.197 299 K C 0.357 176.819 176.600 -0.230 0.000 1.041 299 K CA 1.222 57.104 56.287 -0.675 0.000 0.970 299 K CB 0.013 32.082 32.500 -0.717 0.000 0.773 299 K HN 0.305 8.200 8.250 -0.593 0.000 0.479 300 I N 2.731 123.214 120.570 -0.146 0.000 2.312 300 I HA 0.026 nan 4.170 nan 0.000 0.291 300 I C -1.616 174.498 176.117 -0.004 0.000 1.031 300 I CA -0.040 61.227 61.300 -0.055 0.000 1.293 300 I CB 0.171 38.144 38.000 -0.045 0.000 1.403 300 I HN -0.320 8.079 8.210 -0.164 -0.288 0.484 301 T N 4.771 119.341 114.554 0.028 0.000 2.864 301 T HA 0.509 nan 4.350 nan 0.000 0.299 301 T C -2.191 172.571 174.700 0.103 0.000 1.166 301 T CA -2.001 60.137 62.100 0.063 0.000 1.007 301 T CB 3.003 71.904 68.868 0.055 0.000 1.219 301 T HN 0.057 8.310 8.240 0.022 0.000 0.506 302 Y N 2.019 122.306 120.300 -0.020 0.000 2.421 302 Y HA 0.303 nan 4.550 nan 0.000 0.339 302 Y C -1.584 174.269 175.900 -0.079 0.000 0.996 302 Y CA -0.282 57.782 58.100 -0.059 0.000 1.046 302 Y CB 2.840 41.250 38.460 -0.083 0.000 1.226 302 Y HN 0.668 9.043 8.280 0.159 0.000 0.445 303 G N 5.693 114.119 108.800 -0.623 0.000 2.466 303 G HA2 -0.273 nan 3.960 nan 0.000 0.316 303 G HA3 -0.273 nan 3.960 nan 0.000 0.316 303 G C -2.143 172.683 174.900 -0.123 0.000 1.270 303 G CA -0.584 44.301 45.100 -0.359 0.000 0.982 303 G HN 0.063 7.912 8.290 -0.737 0.000 0.506 304 A N 1.629 124.445 122.820 -0.008 0.000 2.666 304 A HA 0.154 nan 4.320 nan 0.000 0.301 304 A C -0.816 176.773 177.584 0.008 0.000 1.470 304 A CA 0.158 52.192 52.037 -0.005 0.000 1.159 304 A CB -0.927 18.080 19.000 0.012 0.000 1.116 304 A HN 0.155 8.345 8.150 0.067 0.000 0.548 305 c N 3.724 122.325 118.600 0.002 0.000 2.562 305 c HA 0.370 nan 4.570 nan 0.000 0.332 305 c C -2.475 171.626 174.090 0.019 0.000 1.201 305 c CA -2.823 53.520 56.329 0.023 0.000 1.803 305 c CB 0.791 43.325 42.510 0.040 0.000 2.328 305 c HN -0.269 7.953 8.230 -0.013 0.000 0.500 306 P HA 0.038 nan 4.420 nan 0.000 0.272 306 P C -1.808 175.538 177.300 0.076 0.000 1.230 306 P CA -0.526 62.580 63.100 0.010 0.000 0.788 306 P CB 0.630 32.337 31.700 0.012 0.000 0.949 307 K N 0.922 121.383 120.400 0.102 0.000 2.339 307 K HA 0.025 nan 4.320 nan 0.000 0.286 307 K C -0.003 176.750 176.600 0.256 0.000 1.050 307 K CA -0.061 56.346 56.287 0.199 0.000 0.956 307 K CB 0.826 33.484 32.500 0.264 0.000 0.990 307 K HN -0.092 8.173 8.250 0.024 0.000 0.475 308 Y N 4.019 124.389 120.300 0.116 0.000 2.497 308 Y HA 0.075 nan 4.550 nan 0.000 0.334 308 Y C -1.183 174.761 175.900 0.074 0.000 1.199 308 Y CA 1.515 59.668 58.100 0.089 0.000 1.425 308 Y CB 0.629 39.121 38.460 0.055 0.000 1.291 308 Y HN -0.061 8.401 8.280 0.303 0.000 0.562 309 V N 6.680 126.131 119.914 -0.772 0.000 3.078 309 V HA 0.231 nan 4.120 nan 0.000 0.311 309 V C -1.162 174.497 176.094 -0.724 0.000 1.138 309 V CA -1.048 60.933 62.300 -0.531 0.000 1.007 309 V CB 3.702 35.319 31.823 -0.344 0.000 1.045 309 V HN 0.131 7.625 8.190 -1.159 0.000 0.432 310 K N 0.521 120.698 120.400 -0.371 0.000 2.103 310 K HA -0.114 nan 4.320 nan 0.000 0.204 310 K C -0.428 176.057 176.600 -0.191 0.000 1.052 310 K CA 1.423 57.576 56.287 -0.222 0.000 0.945 310 K CB 0.306 32.753 32.500 -0.089 0.000 0.722 310 K HN 0.268 8.358 8.250 -0.268 0.000 0.443 311 Q N -1.585 118.100 119.800 -0.192 0.000 2.361 311 Q HA -0.065 nan 4.340 nan 0.000 0.276 311 Q C -0.800 175.132 176.000 -0.114 0.000 1.022 311 Q CA 0.592 56.313 55.803 -0.136 0.000 0.898 311 Q CB 0.455 29.108 28.738 -0.141 0.000 1.246 311 Q HN -0.414 7.719 8.270 -0.229 0.000 0.410 312 N N -1.658 117.002 118.700 -0.066 0.000 2.392 312 N HA -0.091 nan 4.740 nan 0.000 0.177 312 N C -1.009 174.487 175.510 -0.024 0.000 1.066 312 N CA 0.738 53.764 53.050 -0.040 0.000 0.895 312 N CB 0.678 39.155 38.487 -0.017 0.000 0.988 312 N HN 0.092 8.439 8.380 -0.055 0.000 0.457 313 T N -0.797 113.741 114.554 -0.028 0.000 2.921 313 T HA 0.369 nan 4.350 nan 0.000 0.297 313 T C -2.406 172.283 174.700 -0.018 0.000 1.013 313 T CA -0.588 61.505 62.100 -0.012 0.000 0.990 313 T CB 1.153 70.018 68.868 -0.005 0.000 1.023 313 T HN -0.891 7.327 8.240 -0.037 0.000 0.447 314 L N 6.191 127.415 121.223 0.002 0.000 2.504 314 L HA 0.459 nan 4.340 nan 0.000 0.265 314 L C -1.798 175.091 176.870 0.032 0.000 0.975 314 L CA -0.279 54.563 54.840 0.004 0.000 0.864 314 L CB 3.511 45.562 42.059 -0.012 0.000 1.212 314 L HN 0.673 9.263 8.230 0.022 -0.347 0.416 315 K N 3.650 124.062 120.400 0.020 0.000 2.211 315 K HA 0.494 nan 4.320 nan 0.000 0.275 315 K C -1.224 175.392 176.600 0.027 0.000 1.024 315 K CA -0.935 55.367 56.287 0.024 0.000 0.887 315 K CB 1.103 33.611 32.500 0.015 0.000 1.084 315 K HN 0.006 8.261 8.250 0.009 0.000 0.463 316 L N 5.881 127.124 121.223 0.034 0.000 2.257 316 L HA 0.135 nan 4.340 nan 0.000 0.290 316 L C -1.508 175.376 176.870 0.023 0.000 1.044 316 L CA -1.323 53.536 54.840 0.032 0.000 0.810 316 L CB 2.064 44.147 42.059 0.040 0.000 1.193 316 L HN 0.737 8.989 8.230 0.037 0.000 0.425 317 A N 6.501 129.333 122.820 0.019 0.000 2.546 317 A HA -0.081 nan 4.320 nan 0.000 0.243 317 A C -0.140 177.456 177.584 0.019 0.000 1.063 317 A CA 0.961 53.008 52.037 0.017 0.000 0.757 317 A CB 0.225 19.233 19.000 0.014 0.000 0.991 317 A HN 0.365 8.526 8.150 0.018 0.000 0.503 318 T N -1.847 112.721 114.554 0.023 0.000 3.296 318 T HA 0.289 nan 4.350 nan 0.000 0.285 318 T C -0.220 174.501 174.700 0.035 0.000 1.014 318 T CA -0.721 61.394 62.100 0.024 0.000 0.920 318 T CB 0.084 68.966 68.868 0.023 0.000 1.143 318 T HN 0.403 8.545 8.240 0.023 0.112 0.522 319 G N 1.570 110.394 108.800 0.039 0.000 2.608 319 G HA2 0.276 nan 3.960 nan 0.000 0.291 319 G HA3 0.276 nan 3.960 nan 0.000 0.291 319 G C -1.783 173.150 174.900 0.054 0.000 1.425 319 G CA 0.130 45.270 45.100 0.066 0.000 0.787 319 G HN -0.770 7.483 8.290 0.030 0.054 0.484 320 M N -2.659 116.989 119.600 0.080 0.000 2.036 320 M HA 0.107 nan 4.480 nan 0.000 0.276 320 M C -0.610 175.701 176.300 0.019 0.000 1.262 320 M CA 1.027 56.347 55.300 0.033 0.000 1.097 320 M CB 1.051 33.664 32.600 0.023 0.000 1.386 320 M HN 0.280 8.659 8.290 0.148 0.000 0.482 321 R N -1.697 118.793 120.500 -0.016 0.000 2.643 321 R HA -0.205 nan 4.340 nan 0.000 0.270 321 R C -0.670 175.640 176.300 0.017 0.000 1.061 321 R CA 0.906 57.002 56.100 -0.007 0.000 1.107 321 R CB 0.539 30.826 30.300 -0.022 0.000 0.999 321 R HN 0.146 8.387 8.270 -0.048 0.000 0.460 322 N N 3.638 122.348 118.700 0.016 0.000 2.462 322 N HA -0.005 nan 4.740 nan 0.000 0.242 322 N C -0.920 174.614 175.510 0.040 0.000 1.010 322 N CA 0.023 53.083 53.050 0.017 0.000 0.939 322 N CB 0.679 39.159 38.487 -0.012 0.000 1.127 322 N HN -0.081 8.304 8.380 0.008 0.000 0.509 323 V N 6.398 126.365 119.914 0.089 0.000 2.225 323 V HA 0.319 nan 4.120 nan 0.000 0.264 323 V C -1.105 175.015 176.094 0.043 0.000 1.067 323 V CA -3.027 59.322 62.300 0.081 0.000 0.903 323 V CB -0.884 31.029 31.823 0.150 0.000 1.136 323 V HN 0.076 8.352 8.190 0.143 0.000 0.456 324 P HA 0.063 nan 4.420 nan 0.000 0.269 324 P C -0.789 176.504 177.300 -0.012 0.000 1.215 324 P CA -0.278 62.816 63.100 -0.010 0.000 0.780 324 P CB 1.706 33.397 31.700 -0.014 0.000 0.898 325 E N 0.643 120.829 120.200 -0.023 0.000 2.368 325 E HA -0.088 nan 4.350 nan 0.000 0.188 325 E C -0.298 176.291 176.600 -0.018 0.000 1.061 325 E CA 0.329 56.714 56.400 -0.026 0.000 0.933 325 E CB -0.289 29.390 29.700 -0.035 0.000 1.091 325 E HN 0.362 8.706 8.360 -0.026 0.000 0.458 326 K N -3.684 116.708 120.400 -0.013 0.000 7.694 326 K HA -0.116 nan 4.320 nan 0.000 0.405 326 K C -1.880 174.713 176.600 -0.010 0.000 1.484 326 K CA -0.367 55.914 56.287 -0.010 0.000 0.969 326 K CB -0.059 32.435 32.500 -0.010 0.000 1.026 326 K HN -0.231 7.880 8.250 -0.013 0.132 0.621 327 Q N 1.754 121.547 119.800 -0.011 0.000 3.671 327 Q HA 0.035 nan 4.340 nan 0.000 0.165 327 Q C -2.270 173.723 176.000 -0.011 0.000 0.812 327 Q CA 0.644 56.440 55.803 -0.012 0.000 1.026 327 Q CB 0.329 29.061 28.738 -0.010 0.000 1.549 327 Q HN 0.287 8.551 8.270 -0.010 0.000 0.526 328 T N 0.000 114.547 114.554 -0.012 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 328 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 328 T HN 0.000 8.231 8.240 -0.015 0.000 0.658