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 3p30_1_H DATA FIRST_RESID 1 DATA SEQUENCE ALQLVQSGAE VKKAGSSVRV ScKASGATFS SYSISWVRQA PGQGPQWMGG DATA SEQUENCE IPSSGAAKYA QQFQGRLTIT ADTSTNTAYL ELRYDDTAVY YcTRDRSRVF DATA SEQUENCE DPWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.002 0.000 0.831 2 L N 2.032 123.242 121.223 -0.021 0.000 2.360 2 L HA 0.613 4.955 4.340 0.002 0.000 0.276 2 L C 0.263 177.123 176.870 -0.017 0.000 1.121 2 L CA 1.406 56.234 54.840 -0.021 0.000 0.845 2 L CB 0.576 42.601 42.059 -0.057 0.000 1.143 2 L HN 0.770 nan 8.230 nan 0.000 0.452 3 Q N 5.008 124.807 119.800 -0.001 0.000 2.416 3 Q HA 0.769 5.110 4.340 0.002 0.000 0.279 3 Q C -1.507 174.490 176.000 -0.005 0.000 1.101 3 Q CA -0.639 55.166 55.803 0.002 0.000 0.830 3 Q CB 1.797 30.543 28.738 0.013 0.000 1.402 3 Q HN 0.757 nan 8.270 nan 0.000 0.445 4 L N 1.087 122.303 121.223 -0.011 0.000 2.372 4 L HA 0.625 4.966 4.340 0.002 0.000 0.274 4 L C -0.910 175.955 176.870 -0.008 0.000 0.988 4 L CA -1.165 53.652 54.840 -0.038 0.000 0.833 4 L CB 2.086 44.081 42.059 -0.106 0.000 1.236 4 L HN 0.527 nan 8.230 nan 0.000 0.410 5 V N 3.469 123.381 119.914 -0.003 0.000 2.370 5 V HA 0.337 4.459 4.120 0.002 0.000 0.279 5 V C 0.026 176.129 176.094 0.016 0.000 1.029 5 V CA -0.479 61.831 62.300 0.017 0.000 0.870 5 V CB 1.531 33.369 31.823 0.025 0.000 0.984 5 V HN 0.734 nan 8.190 nan 0.000 0.451 6 Q N 2.483 122.304 119.800 0.035 0.000 2.215 6 Q HA 0.754 5.095 4.340 0.002 0.000 0.256 6 Q C -0.302 175.732 176.000 0.057 0.000 0.972 6 Q CA -0.459 55.375 55.803 0.053 0.000 0.889 6 Q CB 2.253 31.035 28.738 0.073 0.000 1.281 6 Q HN 0.922 nan 8.270 nan 0.000 0.456 7 S N -1.257 114.483 115.700 0.067 0.000 2.607 7 S HA 0.808 5.279 4.470 0.002 0.000 0.273 7 S C -0.336 174.294 174.600 0.050 0.000 1.148 7 S CA -0.337 57.896 58.200 0.055 0.000 0.833 7 S CB 1.812 65.045 63.200 0.055 0.000 1.130 7 S HN 1.035 nan 8.310 nan 0.000 0.470 8 G N -0.144 108.675 108.800 0.032 0.000 2.884 8 G HA2 0.437 4.398 3.960 0.002 0.000 0.261 8 G HA3 0.437 4.398 3.960 0.002 0.000 0.261 8 G C -0.090 174.809 174.900 -0.002 0.000 1.025 8 G CA -0.377 44.730 45.100 0.012 0.000 1.228 8 G HN 1.788 nan 8.290 nan 0.000 0.558 9 A N 0.475 123.297 122.820 0.003 0.000 2.654 9 A HA 0.941 5.262 4.320 0.002 0.000 0.345 9 A C 0.381 177.964 177.584 -0.002 0.000 1.368 9 A CA 1.172 53.210 52.037 0.002 0.000 0.895 9 A CB 0.296 19.306 19.000 0.015 0.000 1.143 9 A HN 2.060 nan 8.150 nan 0.000 0.490 10 E N 0.334 120.523 120.200 -0.018 0.000 2.339 10 E HA 0.752 5.103 4.350 0.002 0.000 0.262 10 E C -0.998 175.591 176.600 -0.019 0.000 0.934 10 E CA -0.635 55.755 56.400 -0.018 0.000 0.802 10 E CB 1.592 31.274 29.700 -0.030 0.000 1.275 10 E HN 0.791 nan 8.360 nan 0.000 0.427 11 V N 0.020 119.926 119.914 -0.013 0.000 2.513 11 V HA 0.911 5.032 4.120 0.002 0.000 0.299 11 V C 0.302 176.378 176.094 -0.030 0.000 1.035 11 V CA -0.324 61.968 62.300 -0.012 0.000 0.889 11 V CB 0.691 32.519 31.823 0.009 0.000 0.988 11 V HN 1.174 nan 8.190 nan 0.000 0.440 12 K N 1.936 122.308 120.400 -0.046 0.000 2.469 12 K HA 0.896 5.217 4.320 0.002 0.000 0.254 12 K C -0.180 176.371 176.600 -0.083 0.000 0.939 12 K CA -0.296 55.953 56.287 -0.064 0.000 0.812 12 K CB 1.383 33.835 32.500 -0.082 0.000 1.301 12 K HN 1.035 nan 8.250 nan 0.000 0.433 13 K N 0.282 120.632 120.400 -0.083 0.000 2.138 13 K HA 0.784 5.105 4.320 0.002 0.000 0.251 13 K C 0.715 177.216 176.600 -0.166 0.000 1.015 13 K CA 0.047 56.267 56.287 -0.111 0.000 0.917 13 K CB 0.658 33.115 32.500 -0.072 0.000 1.021 13 K HN 1.973 nan 8.250 nan 0.000 0.485 14 A N 0.112 122.781 122.820 -0.253 0.000 2.522 14 A HA 0.508 4.829 4.320 0.002 0.000 0.256 14 A C 1.368 178.857 177.584 -0.159 0.000 1.086 14 A CA 0.800 52.655 52.037 -0.303 0.000 0.763 14 A CB -1.115 17.589 19.000 -0.495 0.000 1.024 14 A HN 2.510 nan 8.150 nan 0.000 0.502 15 G N 1.222 109.945 108.800 -0.128 0.000 2.255 15 G HA2 0.044 4.005 3.960 0.002 0.000 0.239 15 G HA3 0.044 4.005 3.960 0.002 0.000 0.239 15 G C 0.028 174.883 174.900 -0.076 0.000 1.083 15 G CA 0.371 45.422 45.100 -0.082 0.000 0.826 15 G HN 1.634 nan 8.290 nan 0.000 0.493 16 S N -0.923 114.725 115.700 -0.086 0.000 2.599 16 S HA 0.841 5.313 4.470 0.002 0.000 0.287 16 S C 0.346 174.893 174.600 -0.088 0.000 1.105 16 S CA 0.449 58.600 58.200 -0.080 0.000 0.899 16 S CB 1.551 64.703 63.200 -0.081 0.000 1.100 16 S HN 1.634 nan 8.310 nan 0.000 0.482 17 S N 1.814 117.462 115.700 -0.086 0.000 2.537 17 S HA 0.721 5.192 4.470 0.002 0.000 0.275 17 S C -0.661 173.871 174.600 -0.115 0.000 1.272 17 S CA -0.560 57.581 58.200 -0.100 0.000 1.050 17 S CB 1.001 64.147 63.200 -0.089 0.000 0.961 17 S HN 0.563 nan 8.310 nan 0.000 0.496 18 V N 3.371 123.196 119.914 -0.148 0.000 2.531 18 V HA 0.531 4.652 4.120 0.002 0.000 0.301 18 V C 0.006 175.981 176.094 -0.198 0.000 1.034 18 V CA -0.751 61.446 62.300 -0.172 0.000 0.865 18 V CB 1.603 33.295 31.823 -0.218 0.000 0.995 18 V HN 0.954 nan 8.190 nan 0.000 0.424 19 R N 3.255 123.661 120.500 -0.156 0.000 2.295 19 R HA 0.756 5.097 4.340 0.002 0.000 0.324 19 R C -1.650 174.585 176.300 -0.109 0.000 0.968 19 R CA -0.323 55.694 56.100 -0.137 0.000 0.837 19 R CB 1.778 32.019 30.300 -0.098 0.000 1.133 19 R HN 0.562 nan 8.270 nan 0.000 0.450 20 V N 3.734 123.557 119.914 -0.152 0.000 2.487 20 V HA 0.292 4.414 4.120 0.002 0.000 0.298 20 V C -0.120 176.019 176.094 0.076 0.000 1.028 20 V CA -0.690 61.557 62.300 -0.088 0.000 0.860 20 V CB 1.850 33.536 31.823 -0.228 0.000 0.991 20 V HN 0.934 nan 8.190 nan 0.000 0.427 21 S N 2.927 118.736 115.700 0.183 0.000 2.617 21 S HA 0.535 5.006 4.470 0.002 0.000 0.283 21 S C -0.377 174.323 174.600 0.166 0.000 1.189 21 S CA -0.666 57.633 58.200 0.166 0.000 1.036 21 S CB 1.608 64.901 63.200 0.155 0.000 1.014 21 S HN 0.872 nan 8.310 nan 0.000 0.522 22 c N 2.697 121.312 118.600 0.025 0.000 2.521 22 c HA 0.789 5.360 4.570 0.002 0.000 0.291 22 c C 0.320 174.320 174.090 -0.151 0.000 1.074 22 c CA -0.208 56.061 56.329 -0.101 0.000 1.495 22 c CB -1.072 41.229 42.510 -0.348 0.000 1.862 22 c HN 1.147 nan 8.230 nan 0.000 0.418 23 K N 2.881 123.242 120.400 -0.066 0.000 2.205 23 K HA 0.810 5.132 4.320 0.002 0.000 0.279 23 K C 0.116 176.730 176.600 0.024 0.000 1.027 23 K CA 0.283 56.567 56.287 -0.005 0.000 0.932 23 K CB 1.189 33.701 32.500 0.020 0.000 1.032 23 K HN 1.412 nan 8.250 nan 0.000 0.466 24 A N 1.668 124.561 122.820 0.121 0.000 2.301 24 A HA 0.699 5.020 4.320 0.002 0.000 0.312 24 A C 0.180 177.816 177.584 0.086 0.000 1.182 24 A CA 0.084 52.203 52.037 0.138 0.000 0.826 24 A CB 0.296 19.514 19.000 0.362 0.000 1.134 24 A HN 1.561 nan 8.150 nan 0.000 0.501 25 S N 0.949 116.681 115.700 0.054 0.000 2.538 25 S HA 0.726 5.197 4.470 0.002 0.000 0.288 25 S C 0.531 175.147 174.600 0.027 0.000 1.108 25 S CA 0.144 58.365 58.200 0.035 0.000 0.971 25 S CB 1.381 64.597 63.200 0.027 0.000 1.041 25 S HN 2.583 nan 8.310 nan 0.000 0.483 26 G N 1.105 109.917 108.800 0.020 0.000 2.258 26 G HA2 0.276 4.237 3.960 0.002 0.000 0.233 26 G HA3 0.276 4.237 3.960 0.002 0.000 0.233 26 G C 0.182 175.089 174.900 0.013 0.000 1.006 26 G CA -0.001 45.108 45.100 0.014 0.000 0.620 26 G HN 2.057 nan 8.290 nan 0.000 0.511 27 A N -1.585 121.246 122.820 0.019 0.000 2.564 27 A HA 0.830 5.151 4.320 0.002 0.000 0.291 27 A C -0.439 177.155 177.584 0.015 0.000 1.102 27 A CA 0.612 52.660 52.037 0.018 0.000 0.660 27 A CB 0.563 19.574 19.000 0.019 0.000 1.283 27 A HN 0.994 nan 8.150 nan 0.000 0.430 28 T N 1.477 116.028 114.554 -0.005 0.000 2.867 28 T HA 0.529 4.880 4.350 0.002 0.000 0.282 28 T C -0.222 174.483 174.700 0.009 0.000 1.000 28 T CA -0.013 62.030 62.100 -0.096 0.000 1.042 28 T CB 0.275 69.066 68.868 -0.129 0.000 0.973 28 T HN 0.803 nan 8.240 nan 0.000 0.465 29 F N 1.003 120.985 119.950 0.053 0.000 2.660 29 F HA 0.388 4.916 4.527 0.002 0.000 0.342 29 F C 1.445 177.331 175.800 0.143 0.000 1.195 29 F CA -1.112 56.957 58.000 0.115 0.000 1.300 29 F CB -0.994 38.029 39.000 0.038 0.000 1.616 29 F HN 0.535 nan 8.300 nan 0.000 0.592 30 S N -0.196 115.581 115.700 0.128 0.000 2.336 30 S HA -0.146 4.325 4.470 0.002 0.000 0.214 30 S C 1.638 176.272 174.600 0.056 0.000 1.032 30 S CA 1.161 59.383 58.200 0.037 0.000 1.001 30 S CB -0.926 62.272 63.200 -0.004 0.000 0.953 30 S HN 0.432 nan 8.310 nan 0.000 0.430 31 S N 0.766 116.447 115.700 -0.031 0.000 2.631 31 S HA 0.366 4.837 4.470 0.002 0.000 0.217 31 S C -0.522 173.883 174.600 -0.326 0.000 0.958 31 S CA -0.303 57.767 58.200 -0.217 0.000 0.920 31 S CB -0.360 62.630 63.200 -0.351 0.000 0.776 31 S HN 0.533 nan 8.310 nan 0.000 0.517 32 Y N 1.455 121.800 120.300 0.075 0.000 2.631 32 Y HA 0.565 5.114 4.550 -0.002 0.000 0.328 32 Y C 0.554 176.498 175.900 0.074 0.000 1.118 32 Y CA -1.199 56.940 58.100 0.064 0.000 1.206 32 Y CB 1.075 39.576 38.460 0.069 0.000 1.337 32 Y HN -0.011 nan 8.280 nan 0.000 0.515 33 S N 0.665 116.495 115.700 0.217 0.000 2.707 33 S HA 0.603 5.074 4.470 0.002 0.000 0.303 33 S C -1.139 173.483 174.600 0.037 0.000 1.132 33 S CA -0.712 57.554 58.200 0.111 0.000 1.046 33 S CB 0.134 63.391 63.200 0.095 0.000 1.004 33 S HN 0.517 nan 8.310 nan 0.000 0.483 34 I N 3.070 123.582 120.570 -0.097 0.000 2.441 34 I HA 0.324 4.495 4.170 0.002 0.000 0.287 34 I C 0.357 176.342 176.117 -0.220 0.000 1.049 34 I CA 0.049 61.188 61.300 -0.267 0.000 1.381 34 I CB 1.325 38.996 38.000 -0.550 0.000 1.409 34 I HN 0.615 nan 8.210 nan 0.000 0.523 35 S N 4.335 119.888 115.700 -0.245 0.000 2.568 35 S HA 0.509 4.980 4.470 0.002 0.000 0.302 35 S C -1.240 173.032 174.600 -0.547 0.000 1.082 35 S CA -0.621 57.456 58.200 -0.205 0.000 1.009 35 S CB 1.230 64.540 63.200 0.185 0.000 1.069 35 S HN 0.372 nan 8.310 nan 0.000 0.500 36 W N 1.142 122.185 121.300 -0.428 0.000 2.520 36 W HA 0.662 5.325 4.660 0.004 0.000 0.323 36 W C -0.907 175.320 176.519 -0.488 0.000 1.062 36 W CA -0.480 56.621 57.345 -0.407 0.000 1.215 36 W CB 1.179 30.439 29.460 -0.334 0.000 1.340 36 W HN 0.263 nan 8.180 nan 0.000 0.516 37 V N 4.223 124.085 119.914 -0.088 0.000 2.623 37 V HA 0.492 4.613 4.120 0.002 0.000 0.304 37 V C -0.209 175.919 176.094 0.056 0.000 1.054 37 V CA -1.334 60.926 62.300 -0.066 0.000 0.882 37 V CB 1.609 33.386 31.823 -0.077 0.000 1.002 37 V HN 0.595 nan 8.190 nan 0.000 0.424 38 R N 3.456 123.903 120.500 -0.087 0.000 2.643 38 R HA 0.821 5.162 4.340 0.002 0.000 0.272 38 R C -0.734 175.517 176.300 -0.081 0.000 0.995 38 R CA -0.805 55.120 56.100 -0.291 0.000 1.032 38 R CB 1.988 31.805 30.300 -0.806 0.000 1.126 38 R HN 0.658 nan 8.270 nan 0.000 0.505 39 Q N 1.663 121.407 119.800 -0.093 0.000 2.295 39 Q HA 0.410 4.751 4.340 0.002 0.000 0.259 39 Q C -1.456 174.530 176.000 -0.024 0.000 0.966 39 Q CA -0.627 55.192 55.803 0.025 0.000 0.763 39 Q CB 2.162 31.006 28.738 0.177 0.000 1.283 39 Q HN 0.873 nan 8.270 nan 0.000 0.445 40 A N 5.137 127.951 122.820 -0.011 0.000 2.462 40 A HA 0.451 4.772 4.320 0.002 0.000 0.243 40 A C -2.204 175.395 177.584 0.026 0.000 1.076 40 A CA -1.022 51.017 52.037 0.003 0.000 0.773 40 A CB -0.124 18.888 19.000 0.019 0.000 1.010 40 A HN 0.579 nan 8.150 nan 0.000 0.493 41 P HA 0.175 nan 4.420 nan 0.000 0.262 41 P C 1.020 178.342 177.300 0.037 0.000 1.199 41 P CA 1.571 64.695 63.100 0.040 0.000 0.763 41 P CB 0.628 32.353 31.700 0.042 0.000 0.790 42 G N 0.993 109.817 108.800 0.040 0.000 2.420 42 G HA2 -0.276 3.685 3.960 0.002 0.000 0.221 42 G HA3 -0.276 3.685 3.960 0.002 0.000 0.221 42 G C 0.485 175.404 174.900 0.032 0.000 1.117 42 G CA 0.364 45.485 45.100 0.035 0.000 0.657 42 G HN 0.882 nan 8.290 nan 0.000 0.512 43 Q N 0.931 120.750 119.800 0.033 0.000 2.316 43 Q HA 0.726 5.068 4.340 0.002 0.000 0.215 43 Q C 1.048 177.071 176.000 0.039 0.000 1.020 43 Q CA 0.831 56.655 55.803 0.034 0.000 0.970 43 Q CB 0.118 28.877 28.738 0.035 0.000 1.187 43 Q HN 2.036 nan 8.270 nan 0.000 0.546 44 G N 0.171 108.995 108.800 0.041 0.000 2.557 44 G HA2 0.621 4.582 3.960 0.002 0.000 0.292 44 G HA3 0.621 4.582 3.960 0.002 0.000 0.292 44 G C -2.181 172.758 174.900 0.064 0.000 1.237 44 G CA -0.762 44.365 45.100 0.046 0.000 0.978 44 G HN 0.709 nan 8.290 nan 0.000 0.498 45 P HA 0.184 nan 4.420 nan 0.000 0.274 45 P C -0.935 176.440 177.300 0.126 0.000 1.237 45 P CA -0.116 63.052 63.100 0.113 0.000 0.793 45 P CB 1.266 33.048 31.700 0.136 0.000 0.977 46 Q N 0.929 120.811 119.800 0.136 0.000 2.284 46 Q HA 0.257 4.599 4.340 0.002 0.000 0.269 46 Q C -1.774 174.339 176.000 0.188 0.000 1.026 46 Q CA -0.735 55.174 55.803 0.177 0.000 0.831 46 Q CB 1.527 30.369 28.738 0.174 0.000 1.322 46 Q HN 0.437 nan 8.270 nan 0.000 0.419 47 W N 6.503 127.841 121.300 0.062 0.000 2.303 47 W HA 0.080 4.741 4.660 0.001 0.000 0.318 47 W C 0.242 176.781 176.519 0.033 0.000 1.362 47 W CA 0.113 57.471 57.345 0.022 0.000 1.234 47 W CB 0.663 30.150 29.460 0.045 0.000 1.248 47 W HN 0.762 nan 8.180 nan 0.000 0.546 48 M N 4.260 123.464 119.600 -0.660 0.000 2.224 48 M HA 0.316 4.797 4.480 0.002 0.000 0.253 48 M C 1.010 176.666 176.300 -1.074 0.000 1.115 48 M CA 1.461 56.303 55.300 -0.763 0.000 1.168 48 M CB -1.099 31.147 32.600 -0.590 0.000 1.288 48 M HN 0.525 nan 8.290 nan 0.000 0.446 49 G N -1.487 106.450 108.800 -1.438 0.000 2.506 49 G HA2 0.540 4.501 3.960 0.002 0.000 0.292 49 G HA3 0.540 4.501 3.960 0.002 0.000 0.292 49 G C -1.543 172.911 174.900 -0.743 0.000 1.425 49 G CA -0.185 44.128 45.100 -1.311 0.000 0.788 49 G HN 0.524 nan 8.290 nan 0.000 0.490 50 G N -1.118 107.509 108.800 -0.288 0.000 2.660 50 G HA2 0.862 4.824 3.960 0.002 0.000 0.294 50 G HA3 0.862 4.824 3.960 0.002 0.000 0.294 50 G C -0.436 174.441 174.900 -0.038 0.000 1.369 50 G CA -0.053 45.063 45.100 0.027 0.000 0.912 50 G HN 1.342 nan 8.290 nan 0.000 0.479 51 I N -2.350 118.231 120.570 0.019 0.000 3.848 51 I HA 0.745 4.916 4.170 0.002 0.000 0.280 51 I C -2.628 173.525 176.117 0.061 0.000 1.127 51 I CA -2.156 59.163 61.300 0.031 0.000 1.295 51 I CB 1.558 39.587 38.000 0.048 0.000 1.270 51 I HN 0.348 nan 8.210 nan 0.000 0.418 52 P HA 0.122 nan 4.420 nan 0.000 0.529 52 P C 1.106 178.481 177.300 0.125 0.000 0.995 52 P CA 0.970 64.188 63.100 0.196 0.000 2.444 52 P CB 0.661 32.590 31.700 0.381 0.000 1.161 53 S N -0.926 114.834 115.700 0.100 0.000 2.402 53 S HA -0.076 4.395 4.470 0.002 0.000 0.229 53 S C 2.049 176.675 174.600 0.045 0.000 1.021 53 S CA 1.810 60.041 58.200 0.052 0.000 0.974 53 S CB -1.047 62.172 63.200 0.032 0.000 0.800 53 S HN 0.047 nan 8.310 nan 0.000 0.484 54 S N 0.412 116.143 115.700 0.053 0.000 2.444 54 S HA 0.455 4.926 4.470 0.002 0.000 0.223 54 S C 1.552 176.184 174.600 0.054 0.000 1.054 54 S CA 1.045 59.272 58.200 0.045 0.000 0.947 54 S CB -0.274 62.950 63.200 0.040 0.000 0.850 54 S HN 1.302 nan 8.310 nan 0.000 0.527 55 G N 0.469 109.310 108.800 0.068 0.000 2.192 55 G HA2 -0.015 3.946 3.960 0.002 0.000 0.193 55 G HA3 -0.015 3.946 3.960 0.002 0.000 0.193 55 G C 0.238 175.185 174.900 0.077 0.000 0.999 55 G CA 0.098 45.244 45.100 0.076 0.000 0.659 55 G HN 1.027 nan 8.290 nan 0.000 0.503 56 A N 0.047 122.908 122.820 0.069 0.000 2.507 56 A HA 0.798 5.119 4.320 0.002 0.000 0.235 56 A C 0.709 178.334 177.584 0.067 0.000 1.070 56 A CA 1.434 53.513 52.037 0.069 0.000 0.768 56 A CB 0.546 19.582 19.000 0.060 0.000 1.011 56 A HN 2.206 nan 8.150 nan 0.000 0.502 57 A N 1.592 124.455 122.820 0.072 0.000 2.486 57 A HA 0.724 5.045 4.320 0.002 0.000 0.300 57 A C -0.500 177.092 177.584 0.012 0.000 1.048 57 A CA -0.609 51.437 52.037 0.014 0.000 0.696 57 A CB 1.315 20.373 19.000 0.098 0.000 1.278 57 A HN 0.871 nan 8.150 nan 0.000 0.405 58 K N 1.160 121.483 120.400 -0.128 0.000 2.427 58 K HA 0.690 5.011 4.320 0.002 0.000 0.252 58 K C -2.104 174.397 176.600 -0.164 0.000 0.931 58 K CA -0.398 55.915 56.287 0.043 0.000 0.793 58 K CB 1.462 34.105 32.500 0.238 0.000 1.211 58 K HN 0.674 nan 8.250 nan 0.000 0.426 59 Y N 0.763 121.206 120.300 0.238 0.000 2.512 59 Y HA 0.534 5.085 4.550 0.003 0.000 0.348 59 Y C 0.063 176.143 175.900 0.301 0.000 0.990 59 Y CA -1.024 57.172 58.100 0.160 0.000 1.033 59 Y CB 2.207 40.728 38.460 0.103 0.000 1.259 59 Y HN 0.656 nan 8.280 nan 0.000 0.461 60 A N 1.311 124.413 122.820 0.470 0.000 2.407 60 A HA 0.462 4.783 4.320 0.002 0.000 0.248 60 A C 1.226 179.029 177.584 0.364 0.000 1.082 60 A CA 0.303 52.646 52.037 0.511 0.000 0.785 60 A CB 0.228 19.582 19.000 0.590 0.000 1.020 60 A HN 1.019 nan 8.150 nan 0.000 0.489 61 Q N 0.387 120.337 119.800 0.251 0.000 2.234 61 Q HA -0.206 4.136 4.340 0.002 0.000 0.206 61 Q C 1.791 177.817 176.000 0.044 0.000 0.980 61 Q CA 2.263 58.147 55.803 0.136 0.000 0.869 61 Q CB -0.884 27.913 28.738 0.099 0.000 0.912 61 Q HN 0.924 nan 8.270 nan 0.000 0.436 62 Q N -1.778 118.008 119.800 -0.023 0.000 2.230 62 Q HA 0.027 4.368 4.340 0.002 0.000 0.202 62 Q C 0.990 176.696 176.000 -0.491 0.000 0.963 62 Q CA 1.201 56.802 55.803 -0.336 0.000 0.866 62 Q CB 0.217 28.595 28.738 -0.600 0.000 0.931 62 Q HN 0.817 nan 8.270 nan 0.000 0.452 63 F N -0.105 119.880 119.950 0.058 0.000 2.706 63 F HA 0.185 4.714 4.527 0.003 0.000 0.308 63 F C 0.416 176.205 175.800 -0.017 0.000 1.095 63 F CA -0.417 57.599 58.000 0.027 0.000 1.244 63 F CB 0.434 39.461 39.000 0.045 0.000 1.063 63 F HN -0.172 nan 8.300 nan 0.000 0.582 64 Q N 0.925 120.805 119.800 0.133 0.000 2.262 64 Q HA 0.302 4.644 4.340 0.002 0.000 0.298 64 Q C 1.207 177.173 176.000 -0.056 0.000 1.083 64 Q CA 1.284 57.095 55.803 0.014 0.000 0.962 64 Q CB 0.305 29.077 28.738 0.058 0.000 1.104 64 Q HN 0.597 nan 8.270 nan 0.000 0.376 65 G N 2.816 111.525 108.800 -0.151 0.000 2.850 65 G HA2 -0.306 3.655 3.960 0.002 0.000 0.207 65 G HA3 -0.306 3.655 3.960 0.002 0.000 0.207 65 G C 0.934 175.764 174.900 -0.117 0.000 1.302 65 G CA 0.138 45.165 45.100 -0.121 0.000 0.832 65 G HN 0.595 nan 8.290 nan 0.000 0.543 66 R N -0.110 120.348 120.500 -0.069 0.000 2.093 66 R HA 0.253 4.594 4.340 0.002 0.000 0.224 66 R C 1.114 177.375 176.300 -0.066 0.000 1.101 66 R CA 0.903 56.975 56.100 -0.046 0.000 0.979 66 R CB -0.134 30.170 30.300 0.006 0.000 0.877 66 R HN 0.390 nan 8.270 nan 0.000 0.441 67 L N 1.433 122.615 121.223 -0.068 0.000 2.305 67 L HA 0.194 4.535 4.340 0.002 0.000 0.281 67 L C -0.912 175.836 176.870 -0.204 0.000 1.085 67 L CA 0.821 55.616 54.840 -0.076 0.000 0.813 67 L CB 1.684 43.779 42.059 0.059 0.000 1.157 67 L HN -0.068 nan 8.230 nan 0.000 0.436 68 T N 6.776 121.292 114.554 -0.064 0.000 3.011 68 T HA 0.563 4.914 4.350 0.002 0.000 0.303 68 T C -0.602 174.155 174.700 0.096 0.000 0.997 68 T CA -0.280 61.834 62.100 0.023 0.000 1.007 68 T CB 0.833 69.674 68.868 -0.046 0.000 1.017 68 T HN 0.574 nan 8.240 nan 0.000 0.443 69 I N 0.673 121.388 120.570 0.242 0.000 2.465 69 I HA 0.871 5.043 4.170 0.002 0.000 0.291 69 I C -0.275 175.937 176.117 0.159 0.000 1.014 69 I CA -0.861 60.503 61.300 0.108 0.000 1.093 69 I CB 2.261 40.277 38.000 0.025 0.000 1.267 69 I HN 0.615 nan 8.210 nan 0.000 0.431 70 T N 2.129 116.791 114.554 0.181 0.000 2.900 70 T HA 0.876 5.227 4.350 0.002 0.000 0.295 70 T C -0.574 174.283 174.700 0.262 0.000 1.044 70 T CA -0.835 61.386 62.100 0.202 0.000 0.995 70 T CB 1.943 70.918 68.868 0.178 0.000 1.072 70 T HN 0.987 nan 8.240 nan 0.000 0.473 71 A N 1.467 124.422 122.820 0.224 0.000 2.343 71 A HA 0.698 5.019 4.320 0.002 0.000 0.316 71 A C -1.054 176.675 177.584 0.242 0.000 1.104 71 A CA -0.726 51.449 52.037 0.230 0.000 0.768 71 A CB 1.325 20.459 19.000 0.223 0.000 1.213 71 A HN 0.878 nan 8.150 nan 0.000 0.456 72 D N 1.825 122.382 120.400 0.262 0.000 2.280 72 D HA 0.403 5.044 4.640 0.002 0.000 0.236 72 D C 1.395 177.779 176.300 0.140 0.000 1.082 72 D CA 0.466 54.593 54.000 0.211 0.000 0.834 72 D CB 1.378 42.341 40.800 0.272 0.000 1.100 72 D HN 0.475 nan 8.370 nan 0.000 0.486 73 T N -0.213 114.383 114.554 0.070 0.000 3.014 73 T HA -0.104 4.247 4.350 0.002 0.000 0.263 73 T C 1.807 176.472 174.700 -0.058 0.000 1.078 73 T CA 0.933 63.010 62.100 -0.038 0.000 1.135 73 T CB -0.287 68.559 68.868 -0.035 0.000 0.895 73 T HN 0.302 nan 8.240 nan 0.000 0.480 74 S N 2.149 117.848 115.700 -0.001 0.000 2.423 74 S HA -0.089 4.383 4.470 0.002 0.000 0.231 74 S C 2.057 176.658 174.600 0.002 0.000 1.014 74 S CA 1.199 59.398 58.200 -0.002 0.000 0.965 74 S CB -1.032 62.179 63.200 0.019 0.000 0.785 74 S HN 0.771 nan 8.310 nan 0.000 0.495 75 T N -2.234 112.336 114.554 0.026 0.000 3.010 75 T HA 0.288 4.639 4.350 0.002 0.000 0.257 75 T C 0.172 174.888 174.700 0.026 0.000 1.020 75 T CA -0.279 61.845 62.100 0.039 0.000 0.938 75 T CB -0.383 68.538 68.868 0.090 0.000 1.049 75 T HN 0.234 nan 8.240 nan 0.000 0.522 76 N N 1.958 120.648 118.700 -0.017 0.000 2.681 76 N HA -0.109 4.632 4.740 0.002 0.000 0.259 76 N C -1.125 174.545 175.510 0.267 0.000 1.066 76 N CA 1.164 54.186 53.050 -0.047 0.000 0.717 76 N CB -1.572 36.794 38.487 -0.201 0.000 0.885 76 N HN 0.653 nan 8.380 nan 0.000 0.547 77 T N -0.612 114.084 114.554 0.237 0.000 2.921 77 T HA 0.731 5.082 4.350 0.002 0.000 0.297 77 T C -0.059 174.495 174.700 -0.243 0.000 1.013 77 T CA -0.444 61.630 62.100 -0.044 0.000 0.990 77 T CB 2.179 70.916 68.868 -0.219 0.000 1.023 77 T HN 0.396 nan 8.240 nan 0.000 0.447 78 A N 2.828 125.448 122.820 -0.334 0.000 2.312 78 A HA 0.841 5.162 4.320 0.002 0.000 0.326 78 A C -1.395 176.053 177.584 -0.227 0.000 1.172 78 A CA -0.666 51.242 52.037 -0.214 0.000 0.821 78 A CB 0.553 19.448 19.000 -0.175 0.000 1.166 78 A HN 0.827 nan 8.150 nan 0.000 0.493 79 Y N 0.553 120.997 120.300 0.240 0.000 2.446 79 Y HA 0.591 5.143 4.550 0.003 0.000 0.345 79 Y C -0.293 175.527 175.900 -0.132 0.000 0.984 79 Y CA -0.753 57.405 58.100 0.097 0.000 1.058 79 Y CB 2.164 40.639 38.460 0.025 0.000 1.220 79 Y HN 0.660 nan 8.280 nan 0.000 0.455 80 L N 2.684 123.714 121.223 -0.320 0.000 2.341 80 L HA 0.617 4.959 4.340 0.002 0.000 0.278 80 L C -0.990 175.628 176.870 -0.420 0.000 1.005 80 L CA -0.259 54.132 54.840 -0.749 0.000 0.818 80 L CB 1.702 42.792 42.059 -1.614 0.000 1.259 80 L HN 0.761 nan 8.230 nan 0.000 0.418 81 E N 3.915 123.920 120.200 -0.325 0.000 2.314 81 E HA 0.670 5.021 4.350 0.002 0.000 0.272 81 E C -2.100 174.377 176.600 -0.205 0.000 0.884 81 E CA -0.767 55.496 56.400 -0.228 0.000 0.753 81 E CB 2.121 31.735 29.700 -0.145 0.000 1.213 81 E HN 0.586 nan 8.360 nan 0.000 0.432 82 L N 2.021 123.207 121.223 -0.062 0.000 2.611 82 L HA 0.623 4.964 4.340 0.002 0.000 0.260 82 L C -0.924 175.892 176.870 -0.091 0.000 0.924 82 L CA -0.020 54.778 54.840 -0.069 0.000 0.901 82 L CB 1.486 43.485 42.059 -0.100 0.000 1.369 82 L HN 0.671 nan 8.230 nan 0.000 0.415 83 R N 2.377 122.848 120.500 -0.048 0.000 2.758 83 R HA 0.552 4.893 4.340 0.002 0.000 0.265 83 R C 0.074 176.352 176.300 -0.037 0.000 1.016 83 R CA 0.081 56.161 56.100 -0.032 0.000 1.040 83 R CB -0.064 30.259 30.300 0.039 0.000 1.152 83 R HN 0.719 nan 8.270 nan 0.000 0.503 84 Y N 0.829 121.134 120.300 0.008 0.000 2.207 84 Y HA -0.223 4.328 4.550 0.002 0.000 0.287 84 Y C 2.201 178.110 175.900 0.014 0.000 1.156 84 Y CA 2.418 60.520 58.100 0.004 0.000 1.182 84 Y CB 0.355 38.809 38.460 -0.011 0.000 0.979 84 Y HN 0.882 nan 8.280 nan 0.000 0.521 85 D N -1.014 119.489 120.400 0.171 0.000 2.363 85 D HA -0.125 4.516 4.640 0.002 0.000 0.226 85 D C 0.633 177.003 176.300 0.117 0.000 1.020 85 D CA 0.715 54.785 54.000 0.116 0.000 0.892 85 D CB -0.276 40.575 40.800 0.086 0.000 0.900 85 D HN 0.346 nan 8.370 nan 0.000 0.531 86 D N 1.017 121.494 120.400 0.129 0.000 2.348 86 D HA -0.056 4.586 4.640 0.002 0.000 0.216 86 D C 0.259 176.674 176.300 0.190 0.000 0.970 86 D CA 0.509 54.619 54.000 0.183 0.000 0.889 86 D CB -0.258 40.645 40.800 0.171 0.000 0.912 86 D HN 0.144 nan 8.370 nan 0.000 0.524 87 T N 1.711 116.340 114.554 0.125 0.000 2.708 87 T HA 0.329 4.680 4.350 0.002 0.000 0.257 87 T C 0.262 175.014 174.700 0.087 0.000 1.002 87 T CA 0.040 62.205 62.100 0.109 0.000 1.269 87 T CB 0.064 68.975 68.868 0.072 0.000 0.966 87 T HN 0.104 nan 8.240 nan 0.000 0.534 88 A N 3.115 126.002 122.820 0.112 0.000 2.599 88 A HA 0.712 5.034 4.320 0.002 0.000 0.290 88 A C -0.814 176.750 177.584 -0.032 0.000 1.101 88 A CA -0.860 51.151 52.037 -0.044 0.000 0.674 88 A CB 1.230 20.067 19.000 -0.272 0.000 1.277 88 A HN 0.483 nan 8.150 nan 0.000 0.419 89 V N 1.145 120.977 119.914 -0.136 0.000 2.406 89 V HA 0.366 4.487 4.120 0.002 0.000 0.272 89 V C -1.152 174.716 176.094 -0.376 0.000 1.043 89 V CA -0.054 62.138 62.300 -0.181 0.000 0.915 89 V CB 0.201 31.902 31.823 -0.204 0.000 0.988 89 V HN 0.636 nan 8.190 nan 0.000 0.466 90 Y N 4.532 124.662 120.300 -0.282 0.000 2.328 90 Y HA 0.607 5.158 4.550 0.001 0.000 0.337 90 Y C -0.259 175.532 175.900 -0.183 0.000 1.008 90 Y CA -0.475 57.543 58.100 -0.137 0.000 1.129 90 Y CB 1.132 39.569 38.460 -0.038 0.000 1.185 90 Y HN 0.530 nan 8.280 nan 0.000 0.476 91 Y N 1.601 122.050 120.300 0.248 0.000 2.468 91 Y HA 0.580 5.132 4.550 0.002 0.000 0.342 91 Y C -0.054 175.719 175.900 -0.210 0.000 1.021 91 Y CA -1.535 56.620 58.100 0.092 0.000 1.079 91 Y CB 1.526 40.091 38.460 0.175 0.000 1.226 91 Y HN 0.688 nan 8.280 nan 0.000 0.460 92 c N 0.272 118.648 118.600 -0.374 0.000 2.417 92 c HA 0.937 5.508 4.570 0.002 0.000 0.324 92 c C -0.218 173.411 174.090 -0.768 0.000 1.240 92 c CA -0.626 55.123 56.329 -0.967 0.000 1.632 92 c CB 0.728 42.345 42.510 -1.488 0.000 2.241 92 c HN 0.920 nan 8.230 nan 0.000 0.499 93 T N 2.114 116.142 114.554 -0.877 0.000 3.012 93 T HA 0.628 4.979 4.350 0.002 0.000 0.330 93 T C -0.830 173.623 174.700 -0.413 0.000 1.321 93 T CA -0.520 61.093 62.100 -0.812 0.000 1.067 93 T CB 1.121 68.993 68.868 -1.661 0.000 1.235 93 T HN 1.092 nan 8.240 nan 0.000 0.479 94 R N 1.324 121.695 120.500 -0.215 0.000 2.404 94 R HA 0.719 5.061 4.340 0.002 0.000 0.291 94 R C -0.110 176.246 176.300 0.094 0.000 1.025 94 R CA -0.407 55.665 56.100 -0.046 0.000 0.991 94 R CB 0.164 30.385 30.300 -0.133 0.000 1.053 94 R HN 0.596 nan 8.270 nan 0.000 0.479 95 D N 2.305 122.738 120.400 0.055 0.000 2.308 95 D HA 0.156 4.797 4.640 0.002 0.000 0.251 95 D C 0.252 176.544 176.300 -0.012 0.000 1.127 95 D CA -0.740 53.132 54.000 -0.214 0.000 0.876 95 D CB 0.651 41.258 40.800 -0.321 0.000 1.176 95 D HN 0.681 nan 8.370 nan 0.000 0.446 96 R N 0.543 121.020 120.500 -0.038 0.000 2.346 96 R HA 0.108 4.449 4.340 0.002 0.000 0.225 96 R C 0.400 176.770 176.300 0.116 0.000 0.987 96 R CA 0.184 56.358 56.100 0.122 0.000 1.106 96 R CB -0.059 30.271 30.300 0.049 0.000 1.090 96 R HN 0.540 nan 8.270 nan 0.000 0.502 97 S N -0.361 115.356 115.700 0.028 0.000 2.461 97 S HA 0.317 4.788 4.470 0.002 0.000 0.322 97 S C 0.723 175.300 174.600 -0.038 0.000 1.063 97 S CA -0.919 57.270 58.200 -0.019 0.000 1.120 97 S CB 1.908 65.071 63.200 -0.062 0.000 0.968 97 S HN 0.157 nan 8.310 nan 0.000 0.467 98 R N 1.512 121.954 120.500 -0.096 0.000 2.062 98 R HA -0.027 4.314 4.340 0.002 0.000 0.229 98 R C 2.042 178.280 176.300 -0.103 0.000 1.128 98 R CA 1.499 57.493 56.100 -0.176 0.000 0.960 98 R CB -0.672 29.460 30.300 -0.279 0.000 0.855 98 R HN 0.722 nan 8.270 nan 0.000 0.432 99 V N -1.718 118.149 119.914 -0.078 0.000 3.217 99 V HA 0.066 4.188 4.120 0.002 0.000 0.264 99 V C 0.286 176.354 176.094 -0.042 0.000 1.135 99 V CA 0.900 63.167 62.300 -0.055 0.000 1.142 99 V CB -0.519 31.276 31.823 -0.046 0.000 0.754 99 V HN -0.010 nan 8.190 nan 0.000 0.484 100 F N 0.780 120.785 119.950 0.091 0.000 2.496 100 F HA 0.578 5.106 4.527 0.003 0.000 0.341 100 F C 0.731 176.680 175.800 0.249 0.000 1.134 100 F CA -0.754 57.297 58.000 0.085 0.000 0.968 100 F CB 1.689 40.714 39.000 0.042 0.000 1.205 100 F HN -0.114 nan 8.300 nan 0.000 0.436 101 D N 3.014 123.571 120.400 0.261 0.000 2.805 101 D HA 0.174 4.816 4.640 0.002 0.000 0.271 101 D C -2.149 174.331 176.300 0.301 0.000 1.166 101 D CA 0.392 54.532 54.000 0.235 0.000 1.004 101 D CB -0.326 40.524 40.800 0.084 0.000 1.136 101 D HN 0.169 nan 8.370 nan 0.000 0.444 102 P HA 0.243 nan 4.420 nan 0.000 0.287 102 P C -1.181 176.188 177.300 0.115 0.000 1.281 102 P CA -0.224 62.947 63.100 0.119 0.000 0.781 102 P CB 0.404 32.095 31.700 -0.015 0.000 0.903 103 W N 2.082 123.336 121.300 -0.077 0.000 2.606 103 W HA 0.575 5.235 4.660 0.001 0.000 0.332 103 W C 0.760 177.245 176.519 -0.057 0.000 1.052 103 W CA -0.074 57.213 57.345 -0.096 0.000 1.223 103 W CB 1.375 30.747 29.460 -0.147 0.000 1.383 103 W HN 0.401 nan 8.180 nan 0.000 0.524 104 G N 1.117 109.994 108.800 0.128 0.000 2.594 104 G HA2 0.147 4.109 3.960 0.002 0.000 0.243 104 G HA3 0.147 4.109 3.960 0.002 0.000 0.243 104 G C 0.733 175.791 174.900 0.264 0.000 1.229 104 G CA -0.368 44.802 45.100 0.117 0.000 0.843 104 G HN 0.682 nan 8.290 nan 0.000 0.578 105 Q N 0.324 120.231 119.800 0.179 0.000 2.170 105 Q HA 0.211 4.552 4.340 0.002 0.000 0.203 105 Q C 1.090 177.241 176.000 0.251 0.000 0.976 105 Q CA 0.739 56.656 55.803 0.190 0.000 0.858 105 Q CB -0.242 28.561 28.738 0.109 0.000 0.907 105 Q HN 1.545 nan 8.270 nan 0.000 0.433 106 G N 0.402 109.305 108.800 0.171 0.000 2.650 106 G HA2 -0.034 3.927 3.960 0.002 0.000 0.686 106 G HA3 -0.034 3.927 3.960 0.002 0.000 0.686 106 G C -0.536 174.334 174.900 -0.048 0.000 1.205 106 G CA -0.430 44.615 45.100 -0.091 0.000 0.781 106 G HN 0.519 nan 8.290 nan 0.000 0.648 107 T N -0.650 113.857 114.554 -0.079 0.000 2.928 107 T HA 0.647 4.998 4.350 0.002 0.000 0.296 107 T C 0.014 174.722 174.700 0.013 0.000 1.000 107 T CA -0.785 61.315 62.100 -0.001 0.000 0.989 107 T CB 1.799 70.688 68.868 0.035 0.000 1.005 107 T HN 0.832 nan 8.240 nan 0.000 0.442 108 L N 3.166 124.400 121.223 0.018 0.000 2.385 108 L HA 0.396 4.737 4.340 0.002 0.000 0.281 108 L C -0.381 176.517 176.870 0.045 0.000 1.106 108 L CA -0.581 54.282 54.840 0.039 0.000 0.856 108 L CB 0.618 42.699 42.059 0.036 0.000 1.186 108 L HN 0.535 nan 8.230 nan 0.000 0.453 109 V N 2.989 122.959 119.914 0.093 0.000 2.313 109 V HA 0.279 4.400 4.120 0.002 0.000 0.278 109 V C 0.208 176.346 176.094 0.073 0.000 1.017 109 V CA -0.516 61.810 62.300 0.044 0.000 0.823 109 V CB 1.361 33.149 31.823 -0.059 0.000 1.010 109 V HN 0.694 nan 8.190 nan 0.000 0.443 110 T N 4.272 118.846 114.554 0.033 0.000 2.795 110 T HA 0.529 4.880 4.350 0.002 0.000 0.282 110 T C -0.107 174.597 174.700 0.006 0.000 0.980 110 T CA -0.451 61.670 62.100 0.036 0.000 1.012 110 T CB 1.723 70.615 68.868 0.041 0.000 0.936 110 T HN 0.302 nan 8.240 nan 0.000 0.457 111 V N 2.964 122.881 119.914 0.006 0.000 2.257 111 V HA 0.649 4.770 4.120 0.002 0.000 0.269 111 V C 0.023 176.094 176.094 -0.039 0.000 1.040 111 V CA -0.503 61.766 62.300 -0.052 0.000 0.813 111 V CB 0.604 32.381 31.823 -0.076 0.000 1.065 111 V HN 0.945 nan 8.190 nan 0.000 0.457 112 S N 2.570 118.250 115.700 -0.034 0.000 2.566 112 S HA 0.352 4.823 4.470 0.002 0.000 0.273 112 S C 0.394 175.005 174.600 0.018 0.000 1.157 112 S CA -0.097 58.123 58.200 0.035 0.000 0.938 112 S CB 1.961 65.196 63.200 0.058 0.000 1.087 112 S HN 0.828 nan 8.310 nan 0.000 0.474 113 S N 2.818 118.551 115.700 0.054 0.000 2.767 113 S HA 0.553 5.024 4.470 0.002 0.000 0.253 113 S C 0.341 174.977 174.600 0.061 0.000 1.082 113 S CA -0.225 58.000 58.200 0.042 0.000 1.148 113 S CB -0.186 63.047 63.200 0.054 0.000 0.808 113 S HN 0.970 nan 8.310 nan 0.000 0.466 114 A N 1.206 124.064 122.820 0.063 0.000 2.288 114 A HA 0.744 5.065 4.320 0.002 0.000 0.320 114 A C 0.874 178.500 177.584 0.071 0.000 1.217 114 A CA -0.314 51.766 52.037 0.071 0.000 0.840 114 A CB 1.245 20.293 19.000 0.081 0.000 1.179 114 A HN 0.543 nan 8.150 nan 0.000 0.504 115 S N 1.202 116.945 115.700 0.071 0.000 3.039 115 S HA 0.307 4.778 4.470 0.002 0.000 0.251 115 S C 0.435 175.089 174.600 0.089 0.000 1.064 115 S CA 0.658 58.899 58.200 0.069 0.000 0.822 115 S CB 0.230 63.459 63.200 0.049 0.000 0.802 115 S HN 0.681 nan 8.310 nan 0.000 0.519 116 T N 1.707 116.315 114.554 0.090 0.000 2.991 116 T HA 0.782 5.133 4.350 0.002 0.000 0.303 116 T C -1.036 173.728 174.700 0.108 0.000 1.015 116 T CA -0.434 61.734 62.100 0.115 0.000 1.007 116 T CB 1.737 70.660 68.868 0.091 0.000 1.034 116 T HN 0.674 nan 8.240 nan 0.000 0.446 117 K N 0.988 121.468 120.400 0.133 0.000 2.501 117 K HA 0.883 5.204 4.320 0.002 0.000 0.252 117 K C -0.080 176.537 176.600 0.028 0.000 0.934 117 K CA -0.670 55.665 56.287 0.080 0.000 0.797 117 K CB 1.808 34.353 32.500 0.075 0.000 1.270 117 K HN 0.983 nan 8.250 nan 0.000 0.431 118 G N 3.364 112.171 108.800 0.011 0.000 2.348 118 G HA2 0.670 4.632 3.960 0.002 0.000 0.312 118 G HA3 0.670 4.632 3.960 0.002 0.000 0.312 118 G C -2.415 172.456 174.900 -0.048 0.000 1.126 118 G CA -1.387 43.693 45.100 -0.034 0.000 0.865 118 G HN 0.539 nan 8.290 nan 0.000 0.474 119 P HA 0.280 nan 4.420 nan 0.000 0.277 119 P C -0.514 176.740 177.300 -0.077 0.000 1.240 119 P CA -0.361 62.706 63.100 -0.055 0.000 0.798 119 P CB 1.507 33.103 31.700 -0.173 0.000 0.979 120 S N 0.818 116.480 115.700 -0.064 0.000 2.530 120 S HA 0.371 4.842 4.470 0.002 0.000 0.322 120 S C -0.089 174.258 174.600 -0.422 0.000 1.085 120 S CA -0.636 57.422 58.200 -0.236 0.000 1.096 120 S CB 0.821 63.947 63.200 -0.123 0.000 0.988 120 S HN 0.182 nan 8.310 nan 0.000 0.466 121 V N 4.318 123.901 119.914 -0.551 0.000 2.439 121 V HA 0.557 4.678 4.120 0.002 0.000 0.282 121 V C -0.945 174.741 176.094 -0.680 0.000 1.039 121 V CA -0.489 61.552 62.300 -0.432 0.000 0.913 121 V CB 0.383 32.057 31.823 -0.248 0.000 0.983 121 V HN 0.758 nan 8.190 nan 0.000 0.460 122 F N 5.623 125.578 119.950 0.008 0.000 2.507 122 F HA 0.540 5.068 4.527 0.002 0.000 0.328 122 F C -2.327 173.489 175.800 0.026 0.000 1.136 122 F CA -2.673 55.336 58.000 0.015 0.000 0.930 122 F CB 2.224 41.236 39.000 0.019 0.000 1.166 122 F HN 0.299 nan 8.300 nan 0.000 0.436 123 P HA 0.229 nan 4.420 nan 0.000 0.276 123 P C -0.878 176.510 177.300 0.148 0.000 1.235 123 P CA -0.101 63.083 63.100 0.141 0.000 0.772 123 P CB 1.254 33.020 31.700 0.109 0.000 0.871 124 L N 2.822 124.132 121.223 0.146 0.000 2.265 124 L HA 0.510 4.851 4.340 0.002 0.000 0.289 124 L C 0.822 177.748 176.870 0.093 0.000 1.033 124 L CA -0.827 54.081 54.840 0.112 0.000 0.814 124 L CB 1.152 43.277 42.059 0.109 0.000 1.203 124 L HN 0.365 nan 8.230 nan 0.000 0.423 125 A N 6.048 128.909 122.820 0.068 0.000 2.363 125 A HA 0.675 4.996 4.320 0.002 0.000 0.270 125 A C -2.065 175.538 177.584 0.032 0.000 1.121 125 A CA -1.070 50.998 52.037 0.052 0.000 0.800 125 A CB -0.171 18.857 19.000 0.046 0.000 1.052 125 A HN 0.505 nan 8.150 nan 0.000 0.493 126 P HA 0.267 nan 4.420 nan 0.000 0.274 126 P C 0.039 177.342 177.300 0.005 0.000 1.231 126 P CA -0.238 62.864 63.100 0.005 0.000 0.790 126 P CB 0.973 32.666 31.700 -0.012 0.000 0.951 127 S N 0.167 115.867 115.700 -0.000 0.000 2.614 127 S HA 0.105 4.576 4.470 0.002 0.000 0.265 127 S C 1.438 176.038 174.600 -0.001 0.000 1.303 127 S CA 0.038 58.237 58.200 -0.001 0.000 1.000 127 S CB 0.259 63.456 63.200 -0.004 0.000 0.935 127 S HN 0.556 nan 8.310 nan 0.000 0.551 128 S N 0.671 116.371 115.700 0.000 0.000 2.428 128 S HA -0.024 4.447 4.470 0.002 0.000 0.230 128 S C 1.903 176.501 174.600 -0.002 0.000 1.014 128 S CA 0.710 58.910 58.200 0.000 0.000 0.957 128 S CB -1.070 62.132 63.200 0.002 0.000 0.784 128 S HN 1.027 nan 8.310 nan 0.000 0.499 129 K N 1.483 121.880 120.400 -0.004 0.000 2.167 129 K HA 0.258 4.579 4.320 0.002 0.000 0.203 129 K C 2.165 178.760 176.600 -0.007 0.000 1.052 129 K CA 1.346 57.630 56.287 -0.005 0.000 0.956 129 K CB -1.213 31.283 32.500 -0.006 0.000 0.735 129 K HN 0.492 nan 8.250 nan 0.000 0.451 130 S N 0.757 116.452 115.700 -0.009 0.000 2.446 130 S HA -0.084 4.387 4.470 0.002 0.000 0.225 130 S C 2.181 176.772 174.600 -0.015 0.000 1.016 130 S CA 1.439 59.631 58.200 -0.013 0.000 0.943 130 S CB 0.044 63.235 63.200 -0.015 0.000 0.786 130 S HN 0.856 nan 8.310 nan 0.000 0.508 131 T N 0.175 114.721 114.554 -0.012 0.000 3.100 131 T HA 0.067 4.418 4.350 0.002 0.000 0.253 131 T C 1.750 176.446 174.700 -0.007 0.000 1.118 131 T CA 0.747 62.840 62.100 -0.011 0.000 1.058 131 T CB -0.208 68.657 68.868 -0.006 0.000 0.953 131 T HN 0.391 nan 8.240 nan 0.000 0.515 132 S N 0.741 116.438 115.700 -0.006 0.000 2.489 132 S HA 0.302 4.773 4.470 0.002 0.000 0.228 132 S C 1.529 176.126 174.600 -0.005 0.000 0.995 132 S CA 0.044 58.242 58.200 -0.004 0.000 0.934 132 S CB -0.638 62.561 63.200 -0.003 0.000 0.771 132 S HN 0.660 nan 8.310 nan 0.000 0.522 133 G N 0.795 109.590 108.800 -0.008 0.000 2.624 133 G HA2 0.475 4.436 3.960 0.002 0.000 0.217 133 G HA3 0.475 4.436 3.960 0.002 0.000 0.217 133 G C 0.926 175.821 174.900 -0.009 0.000 1.506 133 G CA -0.173 44.922 45.100 -0.008 0.000 1.072 133 G HN 0.402 nan 8.290 nan 0.000 0.568 134 G N -1.869 106.925 108.800 -0.010 0.000 2.595 134 G HA2 0.357 4.318 3.960 0.002 0.000 0.213 134 G HA3 0.357 4.318 3.960 0.002 0.000 0.213 134 G C 0.378 175.270 174.900 -0.014 0.000 1.141 134 G CA 1.071 46.165 45.100 -0.010 0.000 0.806 134 G HN 0.695 nan 8.290 nan 0.000 0.530 135 T N 0.084 114.625 114.554 -0.021 0.000 2.916 135 T HA 0.695 5.046 4.350 0.002 0.000 0.298 135 T C -0.594 174.082 174.700 -0.039 0.000 1.031 135 T CA -0.237 61.844 62.100 -0.031 0.000 0.993 135 T CB 2.198 71.046 68.868 -0.034 0.000 1.045 135 T HN 0.343 nan 8.240 nan 0.000 0.454 136 A N 1.715 124.502 122.820 -0.055 0.000 2.322 136 A HA 0.978 5.299 4.320 0.002 0.000 0.327 136 A C -0.514 177.014 177.584 -0.094 0.000 1.134 136 A CA -0.995 51.004 52.037 -0.064 0.000 0.831 136 A CB 1.147 20.110 19.000 -0.061 0.000 1.288 136 A HN 1.179 nan 8.150 nan 0.000 0.472 137 A N 1.017 123.787 122.820 -0.083 0.000 2.319 137 A HA 0.678 5.000 4.320 0.002 0.000 0.310 137 A C -0.669 176.858 177.584 -0.094 0.000 1.152 137 A CA -0.329 51.652 52.037 -0.094 0.000 0.783 137 A CB 0.315 19.285 19.000 -0.050 0.000 1.184 137 A HN 0.750 nan 8.150 nan 0.000 0.474 138 L N 1.724 122.854 121.223 -0.156 0.000 2.332 138 L HA 0.915 5.256 4.340 0.002 0.000 0.269 138 L C 0.744 177.609 176.870 -0.008 0.000 1.016 138 L CA -0.515 54.263 54.840 -0.103 0.000 0.809 138 L CB 2.232 44.163 42.059 -0.213 0.000 1.280 138 L HN 0.858 nan 8.230 nan 0.000 0.447 139 G N -0.505 108.397 108.800 0.170 0.000 2.601 139 G HA2 0.543 4.504 3.960 0.002 0.000 0.291 139 G HA3 0.543 4.504 3.960 0.002 0.000 0.291 139 G C -2.169 172.949 174.900 0.363 0.000 1.456 139 G CA -0.358 44.930 45.100 0.313 0.000 0.804 139 G HN 0.600 nan 8.290 nan 0.000 0.499 140 c N -0.026 118.787 118.600 0.356 0.000 2.498 140 c HA 0.713 5.284 4.570 0.002 0.000 0.316 140 c C -0.425 173.770 174.090 0.175 0.000 1.209 140 c CA -0.640 55.806 56.329 0.195 0.000 1.518 140 c CB 0.932 43.462 42.510 0.033 0.000 2.147 140 c HN 0.801 nan 8.230 nan 0.000 0.483 141 L N 4.290 125.616 121.223 0.170 0.000 2.276 141 L HA 0.667 5.008 4.340 0.002 0.000 0.286 141 L C -0.567 176.421 176.870 0.196 0.000 1.024 141 L CA 0.163 55.120 54.840 0.195 0.000 0.826 141 L CB 0.945 43.136 42.059 0.221 0.000 1.211 141 L HN 0.526 nan 8.230 nan 0.000 0.422 142 V N 5.602 125.615 119.914 0.165 0.000 2.406 142 V HA 0.411 4.532 4.120 0.002 0.000 0.272 142 V C 0.139 176.374 176.094 0.235 0.000 1.043 142 V CA -0.528 61.861 62.300 0.148 0.000 0.915 142 V CB 0.973 32.863 31.823 0.111 0.000 0.988 142 V HN 0.746 nan 8.190 nan 0.000 0.466 143 K N 3.636 124.180 120.400 0.239 0.000 2.345 143 K HA 0.385 4.706 4.320 0.002 0.000 0.255 143 K C -1.164 175.558 176.600 0.204 0.000 0.934 143 K CA -0.557 55.881 56.287 0.253 0.000 0.801 143 K CB 1.032 33.760 32.500 0.380 0.000 1.137 143 K HN 0.766 nan 8.250 nan 0.000 0.424 144 D N 3.061 123.545 120.400 0.140 0.000 4.353 144 D HA -0.235 4.406 4.640 0.002 0.000 0.242 144 D C -1.304 175.070 176.300 0.122 0.000 1.063 144 D CA 1.325 55.369 54.000 0.073 0.000 1.224 144 D CB -0.929 39.910 40.800 0.065 0.000 0.831 144 D HN 0.553 nan 8.370 nan 0.000 0.405 145 Y N -1.568 118.738 120.300 0.011 0.000 2.571 145 Y HA 0.759 5.310 4.550 0.002 0.000 0.341 145 Y C -1.320 174.622 175.900 0.071 0.000 1.076 145 Y CA -1.414 56.642 58.100 -0.073 0.000 1.029 145 Y CB 1.187 39.492 38.460 -0.258 0.000 1.308 145 Y HN 0.266 nan 8.280 nan 0.000 0.461 146 F N 1.145 121.215 119.950 0.200 0.000 2.604 146 F HA 0.877 5.405 4.527 0.002 0.000 0.316 146 F C -3.285 172.740 175.800 0.375 0.000 1.136 146 F CA -2.291 55.880 58.000 0.285 0.000 0.989 146 F CB 1.690 40.809 39.000 0.198 0.000 1.258 146 F HN 0.504 nan 8.300 nan 0.000 0.451 147 P HA 0.436 nan 4.420 nan 0.000 0.338 147 P C -0.896 176.555 177.300 0.252 0.000 1.273 147 P CA -0.239 63.016 63.100 0.258 0.000 0.778 147 P CB 1.265 33.058 31.700 0.155 0.000 1.452 148 E N -0.017 120.124 120.200 -0.099 0.000 2.392 148 E HA 0.283 4.634 4.350 0.002 0.000 0.259 148 E C -1.762 174.836 176.600 -0.003 0.000 1.108 148 E CA -0.724 55.637 56.400 -0.065 0.000 0.916 148 E CB -0.487 29.045 29.700 -0.279 0.000 0.989 148 E HN 0.413 nan 8.360 nan 0.000 0.432 149 P HA 0.443 nan 4.420 nan 0.000 0.293 149 P C -1.136 176.163 177.300 -0.002 0.000 1.305 149 P CA -0.756 62.353 63.100 0.016 0.000 0.874 149 P CB 1.173 32.863 31.700 -0.017 0.000 1.288 150 V N -0.188 119.708 119.914 -0.031 0.000 2.577 150 V HA 0.391 4.512 4.120 0.002 0.000 0.303 150 V C -0.418 175.637 176.094 -0.063 0.000 1.042 150 V CA -0.305 61.928 62.300 -0.112 0.000 0.872 150 V CB 1.917 33.543 31.823 -0.328 0.000 0.998 150 V HN 0.585 nan 8.190 nan 0.000 0.423 151 T N 4.365 118.880 114.554 -0.064 0.000 2.771 151 T HA 0.592 4.944 4.350 0.002 0.000 0.281 151 T C -0.346 174.324 174.700 -0.050 0.000 0.982 151 T CA -0.413 61.663 62.100 -0.041 0.000 0.978 151 T CB 1.525 70.373 68.868 -0.034 0.000 0.930 151 T HN 0.338 nan 8.240 nan 0.000 0.447 152 V N 3.874 123.772 119.914 -0.026 0.000 2.417 152 V HA 0.614 4.735 4.120 0.002 0.000 0.291 152 V C 0.235 176.324 176.094 -0.009 0.000 1.024 152 V CA -0.834 61.434 62.300 -0.053 0.000 0.861 152 V CB 1.462 33.263 31.823 -0.037 0.000 0.985 152 V HN 1.057 nan 8.190 nan 0.000 0.436 153 S N 3.167 118.824 115.700 -0.072 0.000 2.503 153 S HA 0.740 5.211 4.470 0.002 0.000 0.301 153 S C -1.412 173.149 174.600 -0.064 0.000 1.087 153 S CA -0.766 57.443 58.200 0.014 0.000 1.042 153 S CB 1.269 64.475 63.200 0.011 0.000 1.043 153 S HN 0.537 nan 8.310 nan 0.000 0.489 154 W N 1.305 122.624 121.300 0.031 0.000 2.478 154 W HA 0.497 5.158 4.660 0.002 0.000 0.318 154 W C -0.223 176.324 176.519 0.047 0.000 1.062 154 W CA -0.167 57.210 57.345 0.053 0.000 1.210 154 W CB 0.506 30.014 29.460 0.079 0.000 1.325 154 W HN 0.869 nan 8.180 nan 0.000 0.496 155 N N 2.473 121.309 118.700 0.226 0.000 2.641 155 N HA -0.260 4.481 4.740 0.002 0.000 0.267 155 N C 0.466 176.022 175.510 0.077 0.000 1.087 155 N CA 1.440 54.569 53.050 0.133 0.000 0.731 155 N CB -1.497 37.080 38.487 0.149 0.000 0.886 155 N HN 0.536 nan 8.380 nan 0.000 0.547 156 S N -2.586 113.137 115.700 0.038 0.000 2.580 156 S HA -0.226 4.245 4.470 0.002 0.000 0.251 156 S C 1.199 175.818 174.600 0.032 0.000 1.281 156 S CA 2.383 60.595 58.200 0.020 0.000 1.558 156 S CB -1.300 61.908 63.200 0.013 0.000 1.996 156 S HN 1.948 nan 8.310 nan 0.000 0.656 157 G N -0.617 108.221 108.800 0.063 0.000 2.157 157 G HA2 0.286 4.247 3.960 0.002 0.000 0.114 157 G HA3 0.286 4.247 3.960 0.002 0.000 0.114 157 G C 0.348 175.290 174.900 0.069 0.000 1.041 157 G CA 0.845 45.985 45.100 0.067 0.000 0.714 157 G HN 1.356 nan 8.290 nan 0.000 0.492 158 A N -0.445 122.425 122.820 0.084 0.000 1.942 158 A HA 0.655 4.976 4.320 0.002 0.000 0.209 158 A C 1.195 178.828 177.584 0.082 0.000 1.214 158 A CA 0.583 52.661 52.037 0.069 0.000 0.686 158 A CB 0.049 19.083 19.000 0.056 0.000 0.871 158 A HN 0.645 nan 8.150 nan 0.000 0.460 159 L N 1.350 122.649 121.223 0.126 0.000 2.369 159 L HA 0.221 4.562 4.340 0.002 0.000 0.279 159 L C 0.820 177.742 176.870 0.087 0.000 1.108 159 L CA -0.101 54.805 54.840 0.111 0.000 0.852 159 L CB 1.130 43.279 42.059 0.151 0.000 1.169 159 L HN 0.296 nan 8.230 nan 0.000 0.452 160 T N -1.145 113.436 114.554 0.044 0.000 3.075 160 T HA 0.045 4.396 4.350 0.002 0.000 0.251 160 T C 0.719 175.422 174.700 0.005 0.000 0.979 160 T CA -0.146 61.974 62.100 0.033 0.000 1.033 160 T CB 0.460 69.346 68.868 0.031 0.000 1.104 160 T HN 0.420 nan 8.240 nan 0.000 0.473 161 S N 1.187 116.885 115.700 -0.003 0.000 2.505 161 S HA 0.468 4.939 4.470 0.002 0.000 0.276 161 S C 1.432 176.006 174.600 -0.045 0.000 1.274 161 S CA 0.338 58.529 58.200 -0.016 0.000 1.053 161 S CB 0.576 63.770 63.200 -0.010 0.000 0.919 161 S HN 0.797 nan 8.310 nan 0.000 0.490 162 G N 1.962 110.736 108.800 -0.045 0.000 2.176 162 G HA2 -0.251 3.710 3.960 0.002 0.000 0.253 162 G HA3 -0.251 3.710 3.960 0.002 0.000 0.253 162 G C 0.110 174.959 174.900 -0.085 0.000 0.979 162 G CA -0.075 44.984 45.100 -0.069 0.000 0.641 162 G HN 0.719 nan 8.290 nan 0.000 0.530 163 V N 0.994 120.861 119.914 -0.078 0.000 2.470 163 V HA 0.535 4.656 4.120 0.002 0.000 0.276 163 V C 0.240 176.349 176.094 0.024 0.000 1.040 163 V CA 0.235 62.486 62.300 -0.081 0.000 1.008 163 V CB 1.220 33.015 31.823 -0.046 0.000 0.990 163 V HN 0.496 nan 8.190 nan 0.000 0.477 164 H N 2.436 121.458 119.070 -0.079 0.000 3.108 164 H HA 0.474 5.031 4.556 0.002 0.000 0.329 164 H C -0.455 174.812 175.328 -0.101 0.000 0.978 164 H CA -0.196 55.770 56.048 -0.135 0.000 1.413 164 H CB 1.314 30.943 29.762 -0.221 0.000 1.670 164 H HN 0.669 nan 8.280 nan 0.000 0.512 165 T N 5.872 120.203 114.554 -0.372 0.000 2.767 165 T HA 0.273 4.624 4.350 0.002 0.000 0.284 165 T C -0.315 174.190 174.700 -0.325 0.000 0.973 165 T CA -0.376 61.637 62.100 -0.146 0.000 0.996 165 T CB 0.130 68.985 68.868 -0.022 0.000 0.927 165 T HN 0.263 nan 8.240 nan 0.000 0.456 166 F N 3.394 123.345 119.950 0.002 0.000 2.375 166 F HA 0.405 4.933 4.527 0.002 0.000 0.333 166 F C -1.701 174.133 175.800 0.057 0.000 1.104 166 F CA -2.343 55.683 58.000 0.045 0.000 1.149 166 F CB 0.295 39.365 39.000 0.117 0.000 1.190 166 F HN 0.346 nan 8.300 nan 0.000 0.533 167 P HA 0.152 nan 4.420 nan 0.000 0.269 167 P C -0.974 176.453 177.300 0.212 0.000 1.209 167 P CA -0.315 62.891 63.100 0.177 0.000 0.776 167 P CB 0.482 32.270 31.700 0.148 0.000 0.876 168 A N 2.537 125.484 122.820 0.211 0.000 2.407 168 A HA 0.299 4.620 4.320 0.002 0.000 0.248 168 A C -0.063 177.652 177.584 0.219 0.000 1.082 168 A CA -0.242 51.943 52.037 0.246 0.000 0.785 168 A CB 0.115 19.297 19.000 0.303 0.000 1.020 168 A HN 0.445 nan 8.150 nan 0.000 0.489 169 V N 3.586 123.590 119.914 0.152 0.000 2.472 169 V HA 0.466 4.587 4.120 0.002 0.000 0.290 169 V C -0.484 175.591 176.094 -0.031 0.000 1.037 169 V CA -0.720 61.622 62.300 0.070 0.000 0.908 169 V CB 1.312 33.157 31.823 0.037 0.000 0.985 169 V HN 0.825 nan 8.190 nan 0.000 0.454 170 L N 7.038 128.206 121.223 -0.091 0.000 2.261 170 L HA 0.427 4.768 4.340 0.002 0.000 0.289 170 L C 0.362 177.129 176.870 -0.172 0.000 1.059 170 L CA 0.645 55.326 54.840 -0.266 0.000 0.816 170 L CB 0.982 42.892 42.059 -0.247 0.000 1.191 170 L HN 0.764 nan 8.230 nan 0.000 0.431 171 Q N 2.053 121.736 119.800 -0.196 0.000 2.316 171 Q HA 0.227 4.568 4.340 0.002 0.000 0.215 171 Q C 1.170 177.096 176.000 -0.123 0.000 1.020 171 Q CA -0.192 55.531 55.803 -0.134 0.000 0.970 171 Q CB 0.893 29.553 28.738 -0.129 0.000 1.187 171 Q HN 0.728 nan 8.270 nan 0.000 0.546 172 S N 0.169 115.801 115.700 -0.112 0.000 2.419 172 S HA -0.158 4.314 4.470 0.002 0.000 0.233 172 S C 1.877 176.361 174.600 -0.193 0.000 1.016 172 S CA 1.400 59.532 58.200 -0.114 0.000 0.974 172 S CB -0.190 62.940 63.200 -0.118 0.000 0.786 172 S HN 0.722 nan 8.310 nan 0.000 0.492 173 S N 0.612 116.166 115.700 -0.243 0.000 2.428 173 S HA 0.252 4.723 4.470 0.002 0.000 0.230 173 S C 1.531 176.080 174.600 -0.084 0.000 1.014 173 S CA 0.776 58.782 58.200 -0.323 0.000 0.957 173 S CB -0.328 62.729 63.200 -0.239 0.000 0.784 173 S HN 0.827 nan 8.310 nan 0.000 0.499 174 G N 0.506 109.248 108.800 -0.096 0.000 2.145 174 G HA2 -0.137 3.824 3.960 0.002 0.000 0.176 174 G HA3 -0.137 3.824 3.960 0.002 0.000 0.176 174 G C -0.316 174.445 174.900 -0.232 0.000 1.013 174 G CA -0.043 44.992 45.100 -0.110 0.000 0.689 174 G HN 0.493 nan 8.290 nan 0.000 0.506 175 L N -0.277 120.790 121.223 -0.261 0.000 2.334 175 L HA 0.718 5.059 4.340 0.002 0.000 0.272 175 L C 0.241 176.850 176.870 -0.434 0.000 1.020 175 L CA -1.581 53.093 54.840 -0.278 0.000 0.812 175 L CB 1.167 43.143 42.059 -0.138 0.000 1.264 175 L HN 0.106 nan 8.230 nan 0.000 0.439 176 Y N 0.226 120.284 120.300 -0.404 0.000 2.320 176 Y HA 0.487 5.038 4.550 0.002 0.000 0.324 176 Y C 0.239 175.822 175.900 -0.528 0.000 1.190 176 Y CA -0.215 57.551 58.100 -0.556 0.000 1.215 176 Y CB 1.823 39.743 38.460 -0.899 0.000 1.221 176 Y HN 0.405 nan 8.280 nan 0.000 0.486 177 S N 3.133 118.817 115.700 -0.026 0.000 2.603 177 S HA 0.641 5.112 4.470 0.002 0.000 0.274 177 S C -1.555 173.175 174.600 0.218 0.000 1.168 177 S CA -0.800 57.486 58.200 0.143 0.000 0.963 177 S CB 0.982 64.234 63.200 0.087 0.000 1.078 177 S HN 0.535 nan 8.310 nan 0.000 0.477 178 L N 0.057 121.460 121.223 0.300 0.000 2.283 178 L HA 1.041 5.382 4.340 0.002 0.000 0.259 178 L C -0.467 176.534 176.870 0.218 0.000 1.027 178 L CA -0.588 54.406 54.840 0.256 0.000 0.828 178 L CB 1.665 43.893 42.059 0.281 0.000 1.380 178 L HN 0.435 nan 8.230 nan 0.000 0.425 179 S N -0.100 115.741 115.700 0.235 0.000 2.575 179 S HA 0.697 5.168 4.470 0.002 0.000 0.278 179 S C -1.044 173.774 174.600 0.363 0.000 1.139 179 S CA -0.623 57.719 58.200 0.238 0.000 0.954 179 S CB 1.641 64.930 63.200 0.149 0.000 1.054 179 S HN 0.848 nan 8.310 nan 0.000 0.483 180 S N 2.133 118.048 115.700 0.358 0.000 2.482 180 S HA 0.792 5.263 4.470 0.002 0.000 0.303 180 S C -0.594 174.277 174.600 0.452 0.000 1.091 180 S CA -0.597 57.860 58.200 0.428 0.000 1.057 180 S CB 0.565 64.030 63.200 0.441 0.000 1.031 180 S HN 0.753 nan 8.310 nan 0.000 0.485 181 V N 2.580 122.703 119.914 0.347 0.000 2.680 181 V HA 0.919 5.040 4.120 0.002 0.000 0.309 181 V C -0.465 175.577 176.094 -0.087 0.000 1.052 181 V CA -0.803 61.590 62.300 0.156 0.000 0.908 181 V CB 1.334 33.281 31.823 0.205 0.000 1.001 181 V HN 0.633 nan 8.190 nan 0.000 0.431 182 V N 2.965 122.664 119.914 -0.357 0.000 2.588 182 V HA 0.690 4.811 4.120 0.002 0.000 0.304 182 V C -0.015 175.882 176.094 -0.329 0.000 1.042 182 V CA 0.208 62.231 62.300 -0.461 0.000 0.877 182 V CB 2.210 33.489 31.823 -0.906 0.000 0.996 182 V HN 1.269 nan 8.190 nan 0.000 0.425 183 T N 6.268 120.691 114.554 -0.217 0.000 2.744 183 T HA 0.678 5.029 4.350 0.002 0.000 0.291 183 T C -0.740 173.865 174.700 -0.158 0.000 0.957 183 T CA -0.065 61.938 62.100 -0.163 0.000 1.002 183 T CB 0.495 69.303 68.868 -0.100 0.000 0.919 183 T HN 1.247 nan 8.240 nan 0.000 0.468 184 V N 3.792 123.607 119.914 -0.166 0.000 3.007 184 V HA 0.801 4.923 4.120 0.002 0.000 0.311 184 V C -2.785 173.263 176.094 -0.077 0.000 1.120 184 V CA -2.831 59.396 62.300 -0.122 0.000 0.980 184 V CB 1.757 33.473 31.823 -0.180 0.000 1.033 184 V HN 0.647 nan 8.190 nan 0.000 0.429 185 P HA 0.181 nan 4.420 nan 0.000 0.269 185 P C 0.639 177.936 177.300 -0.005 0.000 1.209 185 P CA 0.197 63.289 63.100 -0.012 0.000 0.776 185 P CB 1.032 32.737 31.700 0.007 0.000 0.876 186 S N 1.176 116.873 115.700 -0.006 0.000 2.453 186 S HA -0.104 4.367 4.470 0.002 0.000 0.231 186 S C 1.816 176.428 174.600 0.020 0.000 1.005 186 S CA 1.453 59.653 58.200 0.000 0.000 0.949 186 S CB -0.603 62.594 63.200 -0.004 0.000 0.774 186 S HN 0.703 nan 8.310 nan 0.000 0.510 187 S N 1.652 117.367 115.700 0.024 0.000 2.515 187 S HA -0.019 4.452 4.470 0.002 0.000 0.231 187 S C 1.726 176.355 174.600 0.048 0.000 0.987 187 S CA 0.827 59.045 58.200 0.030 0.000 0.936 187 S CB -0.360 62.854 63.200 0.023 0.000 0.766 187 S HN 0.564 nan 8.310 nan 0.000 0.528 188 S N 0.942 116.684 115.700 0.071 0.000 2.503 188 S HA 0.243 4.714 4.470 0.002 0.000 0.217 188 S C 1.484 176.184 174.600 0.167 0.000 0.999 188 S CA -0.108 58.160 58.200 0.112 0.000 0.914 188 S CB -0.587 62.704 63.200 0.152 0.000 0.782 188 S HN 0.334 nan 8.310 nan 0.000 0.520 189 L N 2.284 123.597 121.223 0.150 0.000 2.265 189 L HA 0.159 4.500 4.340 0.002 0.000 0.215 189 L C 2.567 179.516 176.870 0.132 0.000 1.117 189 L CA 1.445 56.390 54.840 0.175 0.000 0.782 189 L CB -0.885 41.225 42.059 0.086 0.000 0.914 189 L HN 0.527 nan 8.230 nan 0.000 0.441 190 G N -1.832 107.020 108.800 0.087 0.000 2.448 190 G HA2 -0.168 3.793 3.960 0.002 0.000 0.218 190 G HA3 -0.168 3.793 3.960 0.002 0.000 0.218 190 G C 1.543 176.475 174.900 0.053 0.000 1.135 190 G CA 1.255 46.391 45.100 0.061 0.000 0.784 190 G HN 0.462 nan 8.290 nan 0.000 0.543 191 T N -3.352 111.233 114.554 0.052 0.000 3.058 191 T HA 0.221 4.572 4.350 0.002 0.000 0.247 191 T C 0.929 175.628 174.700 -0.001 0.000 0.987 191 T CA -0.270 61.844 62.100 0.024 0.000 1.062 191 T CB 0.179 69.055 68.868 0.014 0.000 1.048 191 T HN 0.004 nan 8.240 nan 0.000 0.468 192 Q N 2.738 122.532 119.800 -0.011 0.000 2.313 192 Q HA 0.356 4.697 4.340 0.002 0.000 0.266 192 Q C -0.606 175.255 176.000 -0.233 0.000 0.989 192 Q CA 0.450 56.152 55.803 -0.168 0.000 0.890 192 Q CB 0.994 29.571 28.738 -0.267 0.000 1.200 192 Q HN 0.392 nan 8.270 nan 0.000 0.396 193 T N 3.369 117.754 114.554 -0.282 0.000 2.799 193 T HA 0.436 4.787 4.350 0.002 0.000 0.286 193 T C -0.583 173.945 174.700 -0.286 0.000 0.973 193 T CA -0.304 61.703 62.100 -0.155 0.000 1.035 193 T CB 0.191 69.024 68.868 -0.058 0.000 0.932 193 T HN 0.238 nan 8.240 nan 0.000 0.469 194 Y N 2.533 122.908 120.300 0.125 0.000 2.345 194 Y HA 0.560 5.111 4.550 0.002 0.000 0.331 194 Y C 0.079 176.102 175.900 0.205 0.000 0.959 194 Y CA -1.053 57.179 58.100 0.220 0.000 1.204 194 Y CB 0.722 39.352 38.460 0.284 0.000 1.135 194 Y HN 0.486 nan 8.280 nan 0.000 0.477 195 I N 3.996 124.715 120.570 0.248 0.000 2.406 195 I HA 0.400 4.571 4.170 0.002 0.000 0.290 195 I C -0.495 175.518 176.117 -0.173 0.000 0.999 195 I CA -0.896 60.426 61.300 0.038 0.000 1.124 195 I CB 1.198 39.196 38.000 -0.004 0.000 1.289 195 I HN 0.609 nan 8.210 nan 0.000 0.441 196 c N 2.566 120.871 118.600 -0.491 0.000 2.330 196 c HA 0.566 5.137 4.570 0.002 0.000 0.344 196 c C -0.099 173.706 174.090 -0.475 0.000 1.273 196 c CA -0.927 54.856 56.329 -0.909 0.000 1.879 196 c CB -0.601 41.099 42.510 -1.351 0.000 2.376 196 c HN 0.786 nan 8.230 nan 0.000 0.534 197 N N 1.624 120.083 118.700 -0.402 0.000 2.437 197 N HA 0.557 5.298 4.740 0.002 0.000 0.259 197 N C -0.979 174.404 175.510 -0.211 0.000 0.983 197 N CA -0.433 52.477 53.050 -0.232 0.000 0.937 197 N CB 1.632 40.029 38.487 -0.150 0.000 1.122 197 N HN 0.646 nan 8.380 nan 0.000 0.499 198 V N 2.248 122.055 119.914 -0.178 0.000 2.384 198 V HA 0.411 4.532 4.120 0.002 0.000 0.287 198 V C -0.350 175.675 176.094 -0.115 0.000 1.020 198 V CA -0.744 61.464 62.300 -0.153 0.000 0.850 198 V CB 1.249 32.973 31.823 -0.164 0.000 0.987 198 V HN 0.658 nan 8.190 nan 0.000 0.436 199 N N 2.255 120.896 118.700 -0.098 0.000 2.410 199 N HA 0.299 5.040 4.740 0.002 0.000 0.287 199 N C -1.117 174.368 175.510 -0.041 0.000 1.044 199 N CA -0.465 52.546 53.050 -0.065 0.000 0.881 199 N CB 1.247 39.696 38.487 -0.064 0.000 1.405 199 N HN 0.820 nan 8.380 nan 0.000 0.490 200 H N 2.813 121.801 119.070 -0.136 0.000 2.476 200 H HA 0.242 4.799 4.556 0.002 0.000 0.328 200 H C 0.147 175.428 175.328 -0.077 0.000 1.073 200 H CA -0.332 55.635 56.048 -0.136 0.000 1.229 200 H CB 1.341 31.017 29.762 -0.144 0.000 1.432 200 H HN 0.469 nan 8.280 nan 0.000 0.477 201 K N 4.267 124.417 120.400 -0.417 0.000 2.021 201 K HA 0.029 4.350 4.320 0.002 0.000 0.205 201 K C -1.067 175.372 176.600 -0.268 0.000 1.047 201 K CA 1.033 57.154 56.287 -0.276 0.000 0.943 201 K CB -0.800 31.574 32.500 -0.211 0.000 0.725 201 K HN 0.475 nan 8.250 nan 0.000 0.439 202 P HA -0.126 nan 4.420 nan 0.000 0.216 202 P C 0.928 178.207 177.300 -0.035 0.000 1.153 202 P CA 1.482 64.475 63.100 -0.179 0.000 0.848 202 P CB 0.063 31.679 31.700 -0.141 0.000 0.787 203 S N -2.212 113.530 115.700 0.069 0.000 2.558 203 S HA 0.037 4.508 4.470 0.002 0.000 0.217 203 S C 0.572 175.219 174.600 0.079 0.000 0.975 203 S CA 0.050 58.342 58.200 0.154 0.000 0.912 203 S CB -1.348 62.024 63.200 0.287 0.000 0.776 203 S HN 0.107 nan 8.310 nan 0.000 0.526 204 N N 1.032 119.748 118.700 0.027 0.000 2.738 204 N HA -0.123 4.618 4.740 0.002 0.000 0.249 204 N C -1.181 174.338 175.510 0.016 0.000 1.047 204 N CA 0.954 54.005 53.050 0.003 0.000 0.707 204 N CB -1.740 36.744 38.487 -0.005 0.000 0.937 204 N HN 0.442 nan 8.380 nan 0.000 0.545 205 T N 0.154 114.733 114.554 0.041 0.000 2.771 205 T HA 0.685 5.036 4.350 0.002 0.000 0.281 205 T C 0.424 175.120 174.700 -0.007 0.000 0.982 205 T CA -0.444 61.668 62.100 0.020 0.000 0.978 205 T CB 1.674 70.559 68.868 0.029 0.000 0.930 205 T HN 0.328 nan 8.240 nan 0.000 0.447 206 K N 2.122 122.504 120.400 -0.030 0.000 2.559 206 K HA 0.674 4.996 4.320 0.002 0.000 0.249 206 K C -0.807 175.755 176.600 -0.063 0.000 0.958 206 K CA -0.780 55.477 56.287 -0.049 0.000 0.901 206 K CB 0.948 33.422 32.500 -0.044 0.000 1.124 206 K HN 0.596 nan 8.250 nan 0.000 0.437 207 V N 2.982 122.845 119.914 -0.085 0.000 2.417 207 V HA 0.414 4.535 4.120 0.002 0.000 0.291 207 V C -0.785 175.239 176.094 -0.115 0.000 1.024 207 V CA -1.123 61.117 62.300 -0.100 0.000 0.861 207 V CB 1.569 33.318 31.823 -0.123 0.000 0.985 207 V HN 0.848 nan 8.190 nan 0.000 0.436 208 D N 4.055 124.394 120.400 -0.101 0.000 2.303 208 D HA 0.551 5.192 4.640 0.002 0.000 0.236 208 D C -0.344 175.894 176.300 -0.102 0.000 1.068 208 D CA -0.484 53.452 54.000 -0.106 0.000 0.830 208 D CB 2.331 43.084 40.800 -0.079 0.000 1.109 208 D HN 0.343 nan 8.370 nan 0.000 0.496 209 K N 0.985 121.312 120.400 -0.122 0.000 2.471 209 K HA 0.528 4.849 4.320 0.002 0.000 0.252 209 K C -0.568 175.991 176.600 -0.068 0.000 0.938 209 K CA -0.646 55.585 56.287 -0.094 0.000 0.796 209 K CB 1.260 33.693 32.500 -0.111 0.000 1.161 209 K HN 0.320 nan 8.250 nan 0.000 0.425 210 K N 1.672 122.065 120.400 -0.012 0.000 2.118 210 K HA 0.588 4.909 4.320 0.002 0.000 0.267 210 K C -0.560 176.091 176.600 0.085 0.000 0.991 210 K CA -0.575 55.738 56.287 0.043 0.000 0.916 210 K CB 1.220 33.748 32.500 0.045 0.000 1.041 210 K HN 0.402 nan 8.250 nan 0.000 0.455 211 V N 1.777 121.787 119.914 0.159 0.000 2.370 211 V HA 0.627 4.748 4.120 0.002 0.000 0.279 211 V C 0.519 176.712 176.094 0.164 0.000 1.029 211 V CA -0.650 61.757 62.300 0.177 0.000 0.870 211 V CB 0.771 32.746 31.823 0.254 0.000 0.984 211 V HN 1.018 nan 8.190 nan 0.000 0.451 212 E N 5.595 125.866 120.200 0.118 0.000 2.175 212 E HA 0.713 5.065 4.350 0.002 0.000 0.278 212 E C -2.375 174.277 176.600 0.086 0.000 0.969 212 E CA -1.735 54.725 56.400 0.100 0.000 0.796 212 E CB 0.843 30.587 29.700 0.075 0.000 1.104 212 E HN 0.712 nan 8.360 nan 0.000 0.395 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.137 63.100 0.061 0.000 0.800 213 P CB 0.000 31.739 31.700 0.064 0.000 0.726