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 2j7q_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIVRASRDQS APVYGPRAGS QCXSNCFTFL HTCYLXGIDP VLDTTSLDAV DATA SEQUENCE LDSGARLDAI ADEKVKRQAL TDHPYRLGTE IPTVIETPAG ITGHALSRPF DATA SEQUENCE NGTAETQDLG GYKCLGILDF LTYARGKPLP VYIIVTVGVH TRGVIVARGA DATA SEQUENCE TYVFDPHTTD LSAEAAVYVC DDFTEAISAL SFFTEXIGDF YYDAVLVYFT DATA SEQUENCE RCRTTLISPS ELLVQIXDQY KDPDIDASVX S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.602 176.600 0.004 0.000 0.988 2 K CA 0.000 56.294 56.287 0.012 0.000 0.838 2 K CB 0.000 32.509 32.500 0.015 0.000 1.064 3 I N 2.284 122.827 120.570 -0.046 0.000 2.545 3 I HA 0.428 4.638 4.170 0.066 0.000 0.292 3 I C -0.892 175.157 176.117 -0.113 0.000 1.040 3 I CA -1.181 60.029 61.300 -0.149 0.000 1.068 3 I CB 2.184 40.066 38.000 -0.196 0.000 1.251 3 I HN 0.149 nan 8.210 nan 0.000 0.424 4 V N 6.062 125.898 119.914 -0.130 0.000 2.483 4 V HA 0.509 4.669 4.120 0.066 0.000 0.297 4 V C -0.218 175.831 176.094 -0.074 0.000 1.027 4 V CA -0.649 61.618 62.300 -0.056 0.000 0.855 4 V CB 1.753 33.586 31.823 0.017 0.000 0.995 4 V HN 0.678 nan 8.190 nan 0.000 0.424 5 R N 2.520 122.991 120.500 -0.048 0.000 2.664 5 R HA 0.834 5.213 4.340 0.066 0.000 0.286 5 R C 0.149 176.462 176.300 0.023 0.000 0.967 5 R CA -0.455 55.624 56.100 -0.036 0.000 0.933 5 R CB 2.156 32.428 30.300 -0.046 0.000 1.146 5 R HN 0.813 nan 8.270 nan 0.000 0.468 6 A N 0.745 123.598 122.820 0.054 0.000 2.262 6 A HA 0.136 4.495 4.320 0.066 0.000 0.273 6 A C 0.980 178.604 177.584 0.067 0.000 1.202 6 A CA 0.106 52.196 52.037 0.088 0.000 0.811 6 A CB 0.202 19.285 19.000 0.138 0.000 1.159 6 A HN 0.829 nan 8.150 nan 0.000 0.505 7 S N -1.368 114.382 115.700 0.082 0.000 2.524 7 S HA 0.229 4.738 4.470 0.066 0.000 0.215 7 S C 0.565 175.209 174.600 0.074 0.000 0.986 7 S CA 0.196 58.434 58.200 0.064 0.000 0.911 7 S CB -0.244 62.989 63.200 0.056 0.000 0.805 7 S HN 0.924 nan 8.310 nan 0.000 0.501 8 R N 0.241 120.807 120.500 0.110 0.000 2.795 8 R HA 0.610 4.990 4.340 0.066 0.000 0.268 8 R C -1.910 174.480 176.300 0.150 0.000 1.041 8 R CA -0.762 55.416 56.100 0.130 0.000 0.927 8 R CB 0.288 30.684 30.300 0.160 0.000 1.235 8 R HN 0.179 nan 8.270 nan 0.000 0.463 9 D N -0.796 119.699 120.400 0.158 0.000 2.506 9 D HA 0.015 4.694 4.640 0.066 0.000 0.254 9 D C 0.552 176.983 176.300 0.217 0.000 1.089 9 D CA -0.705 53.383 54.000 0.147 0.000 1.050 9 D CB 0.993 41.852 40.800 0.099 0.000 1.221 9 D HN 0.696 nan 8.370 nan 0.000 0.589 10 Q N -0.516 119.364 119.800 0.133 0.000 2.364 10 Q HA -0.109 4.270 4.340 0.066 0.000 0.207 10 Q C 1.159 177.282 176.000 0.205 0.000 0.970 10 Q CA 1.471 57.316 55.803 0.070 0.000 0.888 10 Q CB -0.342 28.403 28.738 0.012 0.000 0.951 10 Q HN 0.399 nan 8.270 nan 0.000 0.469 11 S N -0.037 115.786 115.700 0.206 0.000 2.593 11 S HA 0.329 4.838 4.470 0.066 0.000 0.217 11 S C 0.940 175.660 174.600 0.200 0.000 0.966 11 S CA -0.126 58.187 58.200 0.189 0.000 0.914 11 S CB -0.025 63.264 63.200 0.148 0.000 0.776 11 S HN 0.494 nan 8.310 nan 0.000 0.523 12 A N 3.447 126.420 122.820 0.255 0.000 2.567 12 A HA 0.333 4.692 4.320 0.066 0.000 0.240 12 A C -0.591 177.036 177.584 0.071 0.000 1.053 12 A CA -0.889 51.230 52.037 0.136 0.000 0.755 12 A CB -0.044 19.001 19.000 0.075 0.000 0.978 12 A HN 0.390 nan 8.150 nan 0.000 0.507 13 P HA -0.133 nan 4.420 nan 0.000 0.221 13 P C 1.396 178.665 177.300 -0.051 0.000 1.145 13 P CA 1.012 64.117 63.100 0.008 0.000 0.795 13 P CB -0.044 31.658 31.700 0.005 0.000 0.775 14 V N -1.203 118.604 119.914 -0.178 0.000 2.720 14 V HA -0.218 3.941 4.120 0.066 0.000 0.256 14 V C 1.680 177.622 176.094 -0.254 0.000 1.082 14 V CA 1.645 63.785 62.300 -0.266 0.000 1.101 14 V CB -1.322 30.258 31.823 -0.405 0.000 0.693 14 V HN -0.008 nan 8.190 nan 0.000 0.479 15 Y N 0.965 121.296 120.300 0.051 0.000 2.546 15 Y HA 0.481 5.071 4.550 0.066 0.000 0.287 15 Y C 1.331 177.262 175.900 0.052 0.000 1.158 15 Y CA 0.318 58.452 58.100 0.057 0.000 1.307 15 Y CB -0.307 38.194 38.460 0.069 0.000 1.036 15 Y HN 0.438 nan 8.280 nan 0.000 0.532 16 G N -0.574 108.314 108.800 0.147 0.000 2.422 16 G HA2 -0.154 3.846 3.960 0.066 0.000 0.607 16 G HA3 -0.154 3.846 3.960 0.066 0.000 0.607 16 G C -2.021 172.935 174.900 0.093 0.000 1.270 16 G CA -0.634 44.528 45.100 0.103 0.000 0.992 16 G HN -0.056 nan 8.290 nan 0.000 0.499 17 P HA -0.013 nan 4.420 nan 0.000 0.217 17 P C 1.610 178.955 177.300 0.075 0.000 1.148 17 P CA 1.130 64.267 63.100 0.063 0.000 0.828 17 P CB 0.026 31.755 31.700 0.048 0.000 0.783 18 R N -0.715 119.838 120.500 0.089 0.000 2.356 18 R HA 0.316 4.696 4.340 0.066 0.000 0.234 18 R C 0.321 176.691 176.300 0.117 0.000 0.929 18 R CA -0.316 55.843 56.100 0.097 0.000 1.084 18 R CB -0.086 30.268 30.300 0.090 0.000 1.105 18 R HN 0.076 nan 8.270 nan 0.000 0.515 19 A N 0.643 123.546 122.820 0.138 0.000 2.553 19 A HA 0.301 4.660 4.320 0.066 0.000 0.258 19 A C 1.215 178.880 177.584 0.135 0.000 1.069 19 A CA 1.198 53.337 52.037 0.170 0.000 0.767 19 A CB -0.314 18.803 19.000 0.195 0.000 0.997 19 A HN 0.561 nan 8.150 nan 0.000 0.512 20 G N 1.547 110.416 108.800 0.115 0.000 2.491 20 G HA2 -0.230 3.769 3.960 0.066 0.000 0.203 20 G HA3 -0.230 3.769 3.960 0.066 0.000 0.203 20 G C 1.220 176.144 174.900 0.041 0.000 1.052 20 G CA 0.469 45.624 45.100 0.092 0.000 0.675 20 G HN 1.142 nan 8.290 nan 0.000 0.504 21 S N 1.635 117.380 115.700 0.075 0.000 2.593 21 S HA 0.083 4.593 4.470 0.066 0.000 0.217 21 S C 1.824 176.449 174.600 0.042 0.000 0.966 21 S CA 1.214 59.458 58.200 0.072 0.000 0.914 21 S CB 0.245 63.581 63.200 0.226 0.000 0.776 21 S HN 0.783 nan 8.310 nan 0.000 0.523 22 Q N 1.369 121.192 119.800 0.038 0.000 2.280 22 Q HA 0.068 4.447 4.340 0.066 0.000 0.202 22 Q C 0.961 176.989 176.000 0.045 0.000 0.903 22 Q CA -0.104 55.727 55.803 0.046 0.000 0.948 22 Q CB -1.479 27.280 28.738 0.035 0.000 1.058 22 Q HN 0.612 nan 8.270 nan 0.000 0.493 26 N N 1.908 120.737 118.700 0.214 0.000 2.120 26 N HA -0.050 4.729 4.740 0.066 0.000 0.188 26 N C 1.574 177.299 175.510 0.358 0.000 1.024 26 N CA 1.657 54.861 53.050 0.256 0.000 0.852 26 N CB -0.664 37.998 38.487 0.291 0.000 1.003 26 N HN 0.483 nan 8.380 nan 0.000 0.424 27 C N 0.108 119.640 119.300 0.387 0.000 2.429 27 C HA -0.029 4.471 4.460 0.066 0.000 0.277 27 C C 2.533 177.666 174.990 0.237 0.000 1.262 27 C CA 0.065 59.301 59.018 0.363 0.000 1.733 27 C CB -1.522 26.359 27.740 0.235 0.000 2.010 27 C HN 0.310 nan 8.230 nan 0.000 0.483 28 F N 1.331 121.393 119.950 0.186 0.000 2.095 28 F HA -0.199 4.365 4.527 0.061 0.000 0.298 28 F C 2.664 178.558 175.800 0.157 0.000 1.104 28 F CA 2.131 60.222 58.000 0.153 0.000 1.232 28 F CB -0.944 38.109 39.000 0.089 0.000 0.987 28 F HN 0.144 nan 8.300 nan 0.000 0.475 29 T N 0.106 114.829 114.554 0.281 0.000 2.788 29 T HA -0.225 4.165 4.350 0.066 0.000 0.268 29 T C 1.675 176.440 174.700 0.110 0.000 1.044 29 T CA 1.293 63.484 62.100 0.153 0.000 1.139 29 T CB -0.634 68.287 68.868 0.089 0.000 0.867 29 T HN 0.219 nan 8.240 nan 0.000 0.454 30 F N 1.955 121.824 119.950 -0.134 0.000 2.069 30 F HA -0.086 4.481 4.527 0.066 0.000 0.298 30 F C 1.897 177.628 175.800 -0.114 0.000 1.113 30 F CA 1.278 59.088 58.000 -0.317 0.000 1.214 30 F CB -0.601 37.957 39.000 -0.737 0.000 0.978 30 F HN 0.054 nan 8.300 nan 0.000 0.474 31 L N -0.505 120.676 121.223 -0.070 0.000 2.017 31 L HA -0.240 4.139 4.340 0.066 0.000 0.208 31 L C 2.603 179.246 176.870 -0.378 0.000 1.073 31 L CA 1.843 56.638 54.840 -0.075 0.000 0.745 31 L CB -1.308 40.929 42.059 0.298 0.000 0.894 31 L HN 0.324 nan 8.230 nan 0.000 0.432 32 H N 0.040 118.885 119.070 -0.375 0.000 2.289 32 H HA -0.196 4.399 4.556 0.066 0.000 0.296 32 H C 2.131 177.197 175.328 -0.437 0.000 1.091 32 H CA 2.483 58.187 56.048 -0.574 0.000 1.274 32 H CB -0.172 29.505 29.762 -0.142 0.000 1.364 32 H HN 0.134 nan 8.280 nan 0.000 0.490 33 T N -0.418 113.933 114.554 -0.340 0.000 2.746 33 T HA -0.185 4.204 4.350 0.066 0.000 0.267 33 T C 2.384 176.838 174.700 -0.410 0.000 1.039 33 T CA 1.322 63.202 62.100 -0.366 0.000 1.142 33 T CB -0.753 68.003 68.868 -0.187 0.000 0.866 33 T HN 0.523 nan 8.240 nan 0.000 0.444 34 C N 0.529 119.543 119.300 -0.477 0.000 2.425 34 C HA -0.039 4.461 4.460 0.066 0.000 0.277 34 C C 2.384 177.219 174.990 -0.257 0.000 1.280 34 C CA 0.012 58.801 59.018 -0.383 0.000 1.744 34 C CB -1.306 26.165 27.740 -0.448 0.000 1.989 34 C HN 0.624 nan 8.230 nan 0.000 0.491 35 Y N 1.600 121.595 120.300 -0.509 0.000 2.128 35 Y HA -0.024 4.566 4.550 0.066 0.000 0.284 35 Y C 1.337 177.013 175.900 -0.374 0.000 1.154 35 Y CA 1.267 59.048 58.100 -0.533 0.000 1.149 35 Y CB -0.430 37.358 38.460 -1.120 0.000 0.976 35 Y HN 0.189 nan 8.280 nan 0.000 0.505 39 I N -0.111 120.339 120.570 -0.200 0.000 2.353 39 I HA -0.028 4.181 4.170 0.066 0.000 0.248 39 I C 2.204 178.200 176.117 -0.202 0.000 1.119 39 I CA 1.170 62.303 61.300 -0.278 0.000 1.417 39 I CB -0.081 37.655 38.000 -0.439 0.000 1.078 39 I HN 0.535 nan 8.210 nan 0.000 0.421 40 D N 1.225 121.543 120.400 -0.137 0.000 2.104 40 D HA -0.158 4.521 4.640 0.066 0.000 0.194 40 D C -0.679 175.584 176.300 -0.063 0.000 0.994 40 D CA 1.409 55.361 54.000 -0.079 0.000 0.830 40 D CB -1.396 39.373 40.800 -0.052 0.000 0.959 40 D HN 0.292 nan 8.370 nan 0.000 0.452 41 P HA -0.071 nan 4.420 nan 0.000 0.220 41 P C 1.168 178.438 177.300 -0.050 0.000 1.148 41 P CA 0.681 63.746 63.100 -0.058 0.000 0.803 41 P CB 0.122 31.779 31.700 -0.073 0.000 0.782 42 V N -0.863 119.007 119.914 -0.073 0.000 2.871 42 V HA -0.061 4.099 4.120 0.066 0.000 0.256 42 V C 1.553 177.666 176.094 0.032 0.000 1.082 42 V CA 0.859 63.132 62.300 -0.045 0.000 1.105 42 V CB -0.871 30.874 31.823 -0.131 0.000 0.713 42 V HN 0.090 nan 8.190 nan 0.000 0.473 43 L N 2.967 124.203 121.223 0.022 0.000 2.583 43 L HA 0.315 4.695 4.340 0.066 0.000 0.239 43 L C -0.468 176.428 176.870 0.044 0.000 1.347 43 L CA -0.137 54.739 54.840 0.059 0.000 1.246 43 L CB -1.017 41.077 42.059 0.058 0.000 1.496 43 L HN 0.536 nan 8.230 nan 0.000 0.413 44 D N -3.391 117.036 120.400 0.046 0.000 2.599 44 D HA 0.193 4.872 4.640 0.066 0.000 0.252 44 D C 0.613 176.943 176.300 0.049 0.000 1.232 44 D CA -0.714 53.309 54.000 0.038 0.000 0.819 44 D CB 0.939 41.754 40.800 0.024 0.000 1.401 44 D HN -0.210 nan 8.370 nan 0.000 0.429 45 T N -0.370 114.209 114.554 0.042 0.000 2.720 45 T HA -0.168 4.221 4.350 0.066 0.000 0.268 45 T C 1.693 176.429 174.700 0.060 0.000 1.037 45 T CA 2.227 64.358 62.100 0.051 0.000 1.144 45 T CB -0.520 68.371 68.868 0.039 0.000 0.864 45 T HN 0.592 nan 8.240 nan 0.000 0.444 46 T N 1.811 116.394 114.554 0.047 0.000 2.684 46 T HA -0.114 4.276 4.350 0.066 0.000 0.267 46 T C 2.413 177.146 174.700 0.055 0.000 1.036 46 T CA 1.585 63.713 62.100 0.047 0.000 1.148 46 T CB -0.427 68.460 68.868 0.032 0.000 0.863 46 T HN 0.316 nan 8.240 nan 0.000 0.436 47 S N 0.970 116.699 115.700 0.049 0.000 2.387 47 S HA 0.122 4.632 4.470 0.066 0.000 0.226 47 S C 2.032 176.676 174.600 0.072 0.000 1.026 47 S CA 0.630 58.858 58.200 0.046 0.000 0.972 47 S CB -0.349 62.866 63.200 0.024 0.000 0.814 47 S HN 0.347 nan 8.310 nan 0.000 0.477 48 L N 1.280 122.563 121.223 0.099 0.000 2.093 48 L HA -0.123 4.256 4.340 0.066 0.000 0.208 48 L C 2.010 178.974 176.870 0.156 0.000 1.085 48 L CA 0.968 55.895 54.840 0.145 0.000 0.755 48 L CB -0.610 41.558 42.059 0.182 0.000 0.904 48 L HN 0.179 nan 8.230 nan 0.000 0.435 49 D N 0.335 120.816 120.400 0.136 0.000 2.144 49 D HA -0.151 4.529 4.640 0.066 0.000 0.199 49 D C 2.240 178.631 176.300 0.153 0.000 0.984 49 D CA 1.463 55.557 54.000 0.158 0.000 0.834 49 D CB -0.007 40.870 40.800 0.129 0.000 0.955 49 D HN 0.297 nan 8.370 nan 0.000 0.465 50 A N 0.518 123.405 122.820 0.111 0.000 1.933 50 A HA -0.126 4.233 4.320 0.066 0.000 0.218 50 A C 2.515 180.155 177.584 0.092 0.000 1.175 50 A CA 1.069 53.163 52.037 0.095 0.000 0.628 50 A CB -0.720 18.321 19.000 0.067 0.000 0.814 50 A HN 0.137 nan 8.150 nan 0.000 0.444 51 V N 0.269 120.233 119.914 0.083 0.000 2.287 51 V HA -0.298 3.862 4.120 0.066 0.000 0.248 51 V C 2.584 178.725 176.094 0.077 0.000 1.053 51 V CA 2.122 64.460 62.300 0.063 0.000 1.027 51 V CB -0.785 31.044 31.823 0.010 0.000 0.646 51 V HN 0.589 nan 8.190 nan 0.000 0.447 52 L N -0.350 120.934 121.223 0.101 0.000 2.046 52 L HA -0.192 4.187 4.340 0.066 0.000 0.208 52 L C 2.410 179.256 176.870 -0.039 0.000 1.077 52 L CA 1.632 56.466 54.840 -0.010 0.000 0.747 52 L CB -0.806 41.249 42.059 -0.007 0.000 0.896 52 L HN 0.349 nan 8.230 nan 0.000 0.432 53 D N -0.385 120.109 120.400 0.157 0.000 2.097 53 D HA -0.146 4.534 4.640 0.066 0.000 0.195 53 D C 2.413 178.786 176.300 0.122 0.000 0.989 53 D CA 1.407 55.541 54.000 0.224 0.000 0.827 53 D CB -0.071 40.849 40.800 0.200 0.000 0.966 53 D HN 0.123 nan 8.370 nan 0.000 0.456 54 S N -0.089 115.661 115.700 0.083 0.000 2.383 54 S HA -0.052 4.457 4.470 0.066 0.000 0.227 54 S C 2.054 176.677 174.600 0.039 0.000 1.026 54 S CA 1.084 59.316 58.200 0.053 0.000 0.981 54 S CB -0.428 62.797 63.200 0.042 0.000 0.818 54 S HN 0.397 nan 8.310 nan 0.000 0.472 55 G N 1.499 110.323 108.800 0.040 0.000 2.418 55 G HA2 -0.100 3.899 3.960 0.066 0.000 0.217 55 G HA3 -0.100 3.899 3.960 0.066 0.000 0.217 55 G C 1.586 176.502 174.900 0.026 0.000 1.158 55 G CA 0.929 46.056 45.100 0.045 0.000 0.771 55 G HN 0.563 nan 8.290 nan 0.000 0.545 56 A N 0.789 123.607 122.820 -0.005 0.000 1.892 56 A HA -0.117 4.243 4.320 0.066 0.000 0.218 56 A C 2.340 179.964 177.584 0.067 0.000 1.188 56 A CA 2.046 54.106 52.037 0.040 0.000 0.631 56 A CB -0.531 18.543 19.000 0.122 0.000 0.822 56 A HN 0.373 nan 8.150 nan 0.000 0.447 57 R N -0.708 119.832 120.500 0.066 0.000 2.073 57 R HA -0.151 4.229 4.340 0.066 0.000 0.234 57 R C 2.084 178.403 176.300 0.032 0.000 1.134 57 R CA 1.885 58.016 56.100 0.051 0.000 0.952 57 R CB -0.533 29.794 30.300 0.045 0.000 0.850 57 R HN 0.439 nan 8.270 nan 0.000 0.433 58 L N 1.732 122.969 121.223 0.023 0.000 2.046 58 L HA -0.179 4.200 4.340 0.066 0.000 0.208 58 L C 1.806 178.688 176.870 0.019 0.000 1.077 58 L CA 2.424 57.270 54.840 0.010 0.000 0.747 58 L CB -0.819 41.245 42.059 0.008 0.000 0.896 58 L HN 0.260 nan 8.230 nan 0.000 0.432 59 D N -0.870 119.553 120.400 0.039 0.000 2.117 59 D HA -0.193 4.487 4.640 0.066 0.000 0.197 59 D C 2.131 178.457 176.300 0.044 0.000 0.987 59 D CA 1.371 55.400 54.000 0.048 0.000 0.829 59 D CB -0.015 40.821 40.800 0.060 0.000 0.961 59 D HN 0.449 nan 8.370 nan 0.000 0.460 60 A N 0.071 122.917 122.820 0.044 0.000 1.902 60 A HA -0.129 4.230 4.320 0.066 0.000 0.217 60 A C 2.345 179.946 177.584 0.027 0.000 1.181 60 A CA 1.345 53.407 52.037 0.041 0.000 0.623 60 A CB -0.832 18.195 19.000 0.045 0.000 0.818 60 A HN 0.396 nan 8.150 nan 0.000 0.443 61 I N -0.210 120.371 120.570 0.019 0.000 2.179 61 I HA -0.272 3.937 4.170 0.066 0.000 0.242 61 I C 2.959 179.079 176.117 0.004 0.000 1.088 61 I CA 1.128 62.432 61.300 0.007 0.000 1.357 61 I CB -0.350 37.648 38.000 -0.003 0.000 1.051 61 I HN 0.338 nan 8.210 nan 0.000 0.409 62 A N 0.217 123.040 122.820 0.004 0.000 1.933 62 A HA -0.296 4.064 4.320 0.066 0.000 0.218 62 A C 2.000 179.594 177.584 0.018 0.000 1.175 62 A CA 2.327 54.366 52.037 0.003 0.000 0.628 62 A CB -0.713 18.290 19.000 0.005 0.000 0.814 62 A HN 0.447 nan 8.150 nan 0.000 0.444 63 D N -0.782 119.635 120.400 0.028 0.000 2.144 63 D HA -0.128 4.551 4.640 0.066 0.000 0.200 63 D C 1.898 178.212 176.300 0.023 0.000 0.978 63 D CA 1.265 55.285 54.000 0.034 0.000 0.833 63 D CB -0.016 40.808 40.800 0.040 0.000 0.961 63 D HN 0.304 nan 8.370 nan 0.000 0.470 64 E N 0.372 120.583 120.200 0.018 0.000 2.072 64 E HA -0.154 4.236 4.350 0.066 0.000 0.191 64 E C 1.931 178.536 176.600 0.008 0.000 0.985 64 E CA 0.671 57.079 56.400 0.013 0.000 0.801 64 E CB -0.309 29.398 29.700 0.011 0.000 0.750 64 E HN 0.366 nan 8.360 nan 0.000 0.452 65 K N 0.642 121.045 120.400 0.005 0.000 2.103 65 K HA -0.109 4.250 4.320 0.066 0.000 0.207 65 K C 2.042 178.645 176.600 0.005 0.000 1.048 65 K CA 1.067 57.355 56.287 0.001 0.000 0.930 65 K CB 0.036 32.533 32.500 -0.005 0.000 0.716 65 K HN -0.075 nan 8.250 nan 0.000 0.444 66 V N 1.382 121.303 119.914 0.012 0.000 2.343 66 V HA -0.243 3.917 4.120 0.066 0.000 0.247 66 V C 2.091 178.193 176.094 0.013 0.000 1.051 66 V CA 1.882 64.192 62.300 0.017 0.000 1.036 66 V CB -0.326 31.515 31.823 0.029 0.000 0.654 66 V HN 0.351 nan 8.190 nan 0.000 0.451 67 K N -0.304 120.104 120.400 0.012 0.000 2.057 67 K HA -0.177 4.183 4.320 0.066 0.000 0.206 67 K C 2.363 178.967 176.600 0.005 0.000 1.050 67 K CA 1.576 57.868 56.287 0.009 0.000 0.935 67 K CB -0.251 32.254 32.500 0.009 0.000 0.715 67 K HN 0.332 nan 8.250 nan 0.000 0.439 68 R N 1.397 121.900 120.500 0.005 0.000 2.070 68 R HA -0.150 4.230 4.340 0.066 0.000 0.233 68 R C 2.021 178.322 176.300 0.001 0.000 1.137 68 R CA 1.714 57.815 56.100 0.002 0.000 0.945 68 R CB -0.057 30.244 30.300 0.001 0.000 0.845 68 R HN 0.205 nan 8.270 nan 0.000 0.430 69 Q N -0.318 119.483 119.800 0.002 0.000 2.364 69 Q HA 0.040 4.420 4.340 0.066 0.000 0.207 69 Q C 0.443 176.444 176.000 0.002 0.000 0.970 69 Q CA 0.647 56.450 55.803 0.001 0.000 0.888 69 Q CB 0.254 28.992 28.738 0.000 0.000 0.951 69 Q HN 0.556 nan 8.270 nan 0.000 0.469 70 A N 0.545 123.367 122.820 0.004 0.000 2.667 70 A HA -0.204 4.155 4.320 0.066 0.000 0.298 70 A C 0.776 178.364 177.584 0.006 0.000 1.483 70 A CA 0.360 52.400 52.037 0.004 0.000 0.738 70 A CB -2.065 16.936 19.000 0.001 0.000 1.067 70 A HN 0.468 nan 8.150 nan 0.000 0.451 71 L N -0.998 120.231 121.223 0.010 0.000 2.362 71 L HA 0.081 4.461 4.340 0.066 0.000 0.219 71 L C 1.298 178.177 176.870 0.016 0.000 1.134 71 L CA 1.735 56.581 54.840 0.012 0.000 0.807 71 L CB 0.001 42.068 42.059 0.014 0.000 0.927 71 L HN 1.004 nan 8.230 nan 0.000 0.447 72 T N -1.858 112.709 114.554 0.021 0.000 2.891 72 T HA -0.003 4.387 4.350 0.066 0.000 0.317 72 T C -1.564 173.156 174.700 0.033 0.000 1.838 72 T CA -0.362 61.758 62.100 0.032 0.000 1.018 72 T CB 0.438 69.337 68.868 0.051 0.000 1.941 72 T HN 0.251 nan 8.240 nan 0.000 0.534 73 D N 0.568 120.988 120.400 0.034 0.000 2.538 73 D HA 0.206 4.885 4.640 0.066 0.000 0.231 73 D C 0.341 176.643 176.300 0.004 0.000 1.229 73 D CA -0.314 53.694 54.000 0.013 0.000 0.828 73 D CB -0.195 40.600 40.800 -0.010 0.000 1.035 73 D HN 0.566 nan 8.370 nan 0.000 0.495 74 H N 1.997 121.040 119.070 -0.044 0.000 2.652 74 H HA 0.126 4.631 4.556 -0.086 0.000 0.349 74 H C -1.342 173.947 175.328 -0.066 0.000 1.099 74 H CA -1.113 54.887 56.048 -0.081 0.000 1.417 74 H CB 1.862 31.578 29.762 -0.077 0.000 1.457 74 H HN -0.095 nan 8.280 nan 0.000 0.568 75 P HA -0.091 nan 4.420 nan 0.000 0.225 75 P C -0.164 177.302 177.300 0.275 0.000 1.156 75 P CA 0.866 63.923 63.100 -0.071 0.000 0.787 75 P CB 0.328 31.881 31.700 -0.245 0.000 0.802 76 Y N 0.343 120.850 120.300 0.346 0.000 2.374 76 Y HA 0.439 5.052 4.550 0.105 0.000 0.322 76 Y C 1.488 177.469 175.900 0.134 0.000 1.275 76 Y CA -1.423 56.804 58.100 0.213 0.000 1.307 76 Y CB 0.376 38.949 38.460 0.187 0.000 1.282 76 Y HN -0.232 nan 8.280 nan 0.000 0.509 77 R N 1.176 121.816 120.500 0.234 0.000 2.778 77 R HA 0.582 4.962 4.340 0.066 0.000 0.277 77 R C -0.993 175.368 176.300 0.103 0.000 0.977 77 R CA -0.999 55.186 56.100 0.142 0.000 0.950 77 R CB 1.786 32.162 30.300 0.128 0.000 1.165 77 R HN 0.628 nan 8.270 nan 0.000 0.474 78 L N 0.009 121.281 121.223 0.082 0.000 2.344 78 L HA 0.373 4.752 4.340 0.066 0.000 0.272 78 L C 1.817 178.755 176.870 0.113 0.000 1.035 78 L CA -0.450 54.438 54.840 0.080 0.000 0.807 78 L CB 1.458 43.546 42.059 0.048 0.000 1.237 78 L HN 0.794 nan 8.230 nan 0.000 0.442 79 G N -0.219 108.677 108.800 0.159 0.000 2.469 79 G HA2 -0.279 3.720 3.960 0.066 0.000 0.219 79 G HA3 -0.279 3.720 3.960 0.066 0.000 0.219 79 G C 1.348 176.323 174.900 0.125 0.000 1.150 79 G CA 1.365 46.609 45.100 0.241 0.000 0.763 79 G HN 0.755 nan 8.290 nan 0.000 0.561 80 T N -1.007 113.601 114.554 0.091 0.000 3.051 80 T HA 0.050 4.440 4.350 0.066 0.000 0.269 80 T C 1.739 176.447 174.700 0.013 0.000 1.127 80 T CA 1.378 63.508 62.100 0.050 0.000 1.107 80 T CB -0.076 68.817 68.868 0.043 0.000 0.898 80 T HN 0.501 nan 8.240 nan 0.000 0.517 81 E N 0.341 120.549 120.200 0.014 0.000 2.474 81 E HA 0.163 4.553 4.350 0.066 0.000 0.194 81 E C -0.052 176.526 176.600 -0.037 0.000 1.041 81 E CA -0.139 56.261 56.400 -0.000 0.000 0.874 81 E CB 0.225 29.940 29.700 0.025 0.000 0.914 81 E HN 0.471 nan 8.360 nan 0.000 0.498 82 I N 2.535 123.047 120.570 -0.096 0.000 2.365 82 I HA 0.196 4.406 4.170 0.066 0.000 0.291 82 I C -2.219 173.786 176.117 -0.186 0.000 1.004 82 I CA -3.266 57.912 61.300 -0.204 0.000 1.311 82 I CB 0.208 37.886 38.000 -0.536 0.000 1.401 82 I HN -0.296 nan 8.210 nan 0.000 0.491 83 P HA -0.008 nan 4.420 nan 0.000 0.263 83 P C 0.994 178.169 177.300 -0.208 0.000 1.175 83 P CA 0.340 63.359 63.100 -0.136 0.000 0.761 83 P CB 0.372 32.016 31.700 -0.093 0.000 0.794 84 T N -1.052 113.322 114.554 -0.300 0.000 3.088 84 T HA 0.080 4.470 4.350 0.066 0.000 0.259 84 T C 0.583 175.040 174.700 -0.405 0.000 1.122 84 T CA 0.229 61.938 62.100 -0.652 0.000 1.095 84 T CB -0.106 68.452 68.868 -0.516 0.000 0.930 84 T HN 0.094 nan 8.240 nan 0.000 0.508 85 V N 2.078 121.890 119.914 -0.170 0.000 2.398 85 V HA 0.529 4.688 4.120 0.066 0.000 0.286 85 V C -0.338 175.741 176.094 -0.026 0.000 1.026 85 V CA -0.996 61.272 62.300 -0.054 0.000 0.868 85 V CB 1.290 33.093 31.823 -0.034 0.000 0.982 85 V HN 0.413 nan 8.190 nan 0.000 0.443 86 I N 4.535 125.118 120.570 0.020 0.000 2.466 86 I HA 0.509 4.718 4.170 0.066 0.000 0.289 86 I C -0.427 175.630 176.117 -0.099 0.000 1.026 86 I CA -0.385 60.861 61.300 -0.090 0.000 1.078 86 I CB 2.011 39.909 38.000 -0.170 0.000 1.249 86 I HN 0.538 nan 8.210 nan 0.000 0.429 87 E N 6.203 126.341 120.200 -0.103 0.000 2.224 87 E HA 0.565 4.954 4.350 0.066 0.000 0.265 87 E C -1.384 175.211 176.600 -0.009 0.000 0.878 87 E CA -0.269 56.136 56.400 0.007 0.000 0.759 87 E CB 2.190 31.902 29.700 0.019 0.000 1.164 87 E HN 0.746 nan 8.360 nan 0.000 0.414 88 T N 0.821 115.439 114.554 0.107 0.000 2.778 88 T HA 0.479 4.869 4.350 0.066 0.000 0.293 88 T C -2.200 172.565 174.700 0.108 0.000 1.144 88 T CA -1.480 60.688 62.100 0.115 0.000 1.010 88 T CB 1.257 70.237 68.868 0.187 0.000 1.325 88 T HN 0.099 nan 8.240 nan 0.000 0.515 89 P HA 0.058 nan 4.420 nan 0.000 0.221 89 P C 1.441 178.761 177.300 0.033 0.000 1.145 89 P CA 1.242 64.369 63.100 0.046 0.000 0.795 89 P CB -0.322 31.399 31.700 0.035 0.000 0.775 90 A N -1.233 121.610 122.820 0.039 0.000 2.066 90 A HA 0.379 4.738 4.320 0.066 0.000 0.218 90 A C 1.286 178.847 177.584 -0.040 0.000 1.157 90 A CA 1.474 53.495 52.037 -0.028 0.000 0.670 90 A CB -0.849 18.093 19.000 -0.096 0.000 0.804 90 A HN 0.370 nan 8.150 nan 0.000 0.453 91 G N -1.946 106.872 108.800 0.030 0.000 2.293 91 G HA2 0.232 4.231 3.960 0.066 0.000 0.282 91 G HA3 0.232 4.231 3.960 0.066 0.000 0.282 91 G C -1.089 173.894 174.900 0.139 0.000 1.299 91 G CA -0.450 44.672 45.100 0.037 0.000 1.018 91 G HN 0.492 nan 8.290 nan 0.000 0.478 92 I N 1.370 122.015 120.570 0.125 0.000 2.465 92 I HA 0.587 4.796 4.170 0.066 0.000 0.291 92 I C 0.435 176.660 176.117 0.182 0.000 1.014 92 I CA -0.646 60.765 61.300 0.185 0.000 1.093 92 I CB 2.394 40.457 38.000 0.106 0.000 1.267 92 I HN 0.820 nan 8.210 nan 0.000 0.431 93 T N 1.518 116.237 114.554 0.275 0.000 2.912 93 T HA 0.810 5.199 4.350 0.066 0.000 0.288 93 T C -0.116 174.721 174.700 0.230 0.000 1.030 93 T CA -0.864 61.386 62.100 0.249 0.000 1.020 93 T CB 1.962 71.000 68.868 0.284 0.000 1.056 93 T HN 0.712 nan 8.240 nan 0.000 0.480 94 G N 0.942 109.857 108.800 0.192 0.000 2.420 94 G HA2 0.673 4.672 3.960 0.066 0.000 0.331 94 G HA3 0.673 4.672 3.960 0.066 0.000 0.331 94 G C -1.075 173.919 174.900 0.157 0.000 1.168 94 G CA -0.932 44.226 45.100 0.098 0.000 0.936 94 G HN 1.188 nan 8.290 nan 0.000 0.479 95 H N -1.261 117.835 119.070 0.043 0.000 2.946 95 H HA 0.849 5.444 4.556 0.065 0.000 0.365 95 H C -0.515 174.782 175.328 -0.053 0.000 1.197 95 H CA -0.878 55.110 56.048 -0.101 0.000 1.131 95 H CB 1.852 31.400 29.762 -0.357 0.000 1.849 95 H HN 0.728 nan 8.280 nan 0.000 0.555 96 A N 1.851 124.745 122.820 0.123 0.000 2.435 96 A HA 0.609 4.969 4.320 0.066 0.000 0.304 96 A C -1.189 176.526 177.584 0.219 0.000 1.064 96 A CA -0.976 51.133 52.037 0.120 0.000 0.727 96 A CB 1.122 20.131 19.000 0.014 0.000 1.284 96 A HN 0.646 nan 8.150 nan 0.000 0.415 97 L N 1.753 123.104 121.223 0.213 0.000 2.343 97 L HA 0.492 4.871 4.340 0.066 0.000 0.275 97 L C 1.168 178.177 176.870 0.231 0.000 1.056 97 L CA -0.632 54.351 54.840 0.238 0.000 0.804 97 L CB 1.766 43.957 42.059 0.221 0.000 1.203 97 L HN 0.936 nan 8.230 nan 0.000 0.440 98 S N 1.748 117.650 115.700 0.337 0.000 2.608 98 S HA 0.263 4.773 4.470 0.066 0.000 0.261 98 S C 0.185 174.910 174.600 0.208 0.000 1.314 98 S CA -0.843 57.569 58.200 0.354 0.000 0.992 98 S CB 0.615 64.170 63.200 0.592 0.000 0.935 98 S HN 0.703 nan 8.310 nan 0.000 0.564 99 R N -0.172 120.400 120.500 0.121 0.000 2.817 99 R HA 0.243 4.622 4.340 0.066 0.000 0.264 99 R C -2.737 173.505 176.300 -0.097 0.000 1.009 99 R CA -1.037 55.041 56.100 -0.035 0.000 1.133 99 R CB -1.348 28.857 30.300 -0.159 0.000 1.013 99 R HN 0.332 nan 8.270 nan 0.000 0.453 100 P HA 0.024 nan 4.420 nan 0.000 0.268 100 P C -1.169 175.912 177.300 -0.366 0.000 1.205 100 P CA 0.250 63.282 63.100 -0.112 0.000 0.771 100 P CB 0.260 31.926 31.700 -0.056 0.000 0.858 101 F N 2.343 122.217 119.950 -0.126 0.000 2.467 101 F HA 0.432 4.997 4.527 0.063 0.000 0.336 101 F C 0.665 176.208 175.800 -0.428 0.000 1.123 101 F CA -0.272 57.585 58.000 -0.238 0.000 0.964 101 F CB 1.491 40.283 39.000 -0.347 0.000 1.136 101 F HN 0.156 nan 8.300 nan 0.000 0.447 102 N N 1.560 120.036 118.700 -0.374 0.000 2.284 102 N HA 0.791 5.570 4.740 0.066 0.000 0.289 102 N C -0.679 174.364 175.510 -0.779 0.000 1.179 102 N CA -0.764 51.779 53.050 -0.846 0.000 0.774 102 N CB 2.680 40.930 38.487 -0.396 0.000 1.548 102 N HN 0.830 nan 8.380 nan 0.000 0.473 103 G N -0.720 107.394 108.800 -1.145 0.000 2.349 103 G HA2 0.377 4.376 3.960 0.066 0.000 0.294 103 G HA3 0.377 4.376 3.960 0.066 0.000 0.294 103 G C -0.569 174.298 174.900 -0.055 0.000 1.380 103 G CA -0.347 44.573 45.100 -0.300 0.000 0.811 103 G HN 0.554 nan 8.290 nan 0.000 0.519 104 T N -2.622 112.078 114.554 0.243 0.000 2.850 104 T HA 0.666 5.056 4.350 0.066 0.000 0.269 104 T C 2.014 176.963 174.700 0.414 0.000 1.075 104 T CA 1.041 63.361 62.100 0.366 0.000 0.987 104 T CB 0.763 69.790 68.868 0.264 0.000 1.889 104 T HN 1.656 nan 8.240 nan 0.000 0.584 105 A N -0.098 122.893 122.820 0.285 0.000 2.015 105 A HA 0.179 4.539 4.320 0.066 0.000 0.219 105 A C 1.048 178.684 177.584 0.086 0.000 1.163 105 A CA 1.066 53.164 52.037 0.101 0.000 0.646 105 A CB -0.749 18.271 19.000 0.033 0.000 0.806 105 A HN 0.831 nan 8.150 nan 0.000 0.448 106 E N -0.785 119.484 120.200 0.115 0.000 2.256 106 E HA 0.414 4.803 4.350 0.066 0.000 0.267 106 E C -1.069 175.597 176.600 0.109 0.000 0.892 106 E CA -0.608 55.847 56.400 0.090 0.000 0.775 106 E CB 1.402 31.144 29.700 0.070 0.000 1.207 106 E HN 0.122 nan 8.360 nan 0.000 0.420 107 T N 3.357 117.968 114.554 0.095 0.000 2.916 107 T HA 0.099 4.489 4.350 0.066 0.000 0.303 107 T C -0.489 174.259 174.700 0.081 0.000 1.025 107 T CA 0.170 62.328 62.100 0.097 0.000 1.142 107 T CB 0.609 69.528 68.868 0.085 0.000 0.947 107 T HN 0.367 nan 8.240 nan 0.000 0.544 108 Q N 1.932 121.782 119.800 0.083 0.000 2.340 108 Q HA 0.336 4.716 4.340 0.066 0.000 0.268 108 Q C -1.093 174.949 176.000 0.070 0.000 1.031 108 Q CA -0.872 54.974 55.803 0.072 0.000 0.804 108 Q CB 1.916 30.699 28.738 0.075 0.000 1.286 108 Q HN 0.473 nan 8.270 nan 0.000 0.448 109 D N 3.212 123.648 120.400 0.060 0.000 2.392 109 D HA 0.238 4.917 4.640 0.066 0.000 0.228 109 D C -0.925 175.414 176.300 0.066 0.000 1.074 109 D CA -0.406 53.630 54.000 0.060 0.000 0.838 109 D CB 0.784 41.611 40.800 0.045 0.000 1.067 109 D HN 0.459 nan 8.370 nan 0.000 0.511 110 L N 3.897 125.178 121.223 0.096 0.000 2.449 110 L HA 0.366 4.746 4.340 0.066 0.000 0.255 110 L C 1.488 178.404 176.870 0.076 0.000 1.167 110 L CA -0.670 54.217 54.840 0.079 0.000 1.090 110 L CB 0.392 42.500 42.059 0.082 0.000 1.385 110 L HN 0.707 nan 8.230 nan 0.000 0.411 111 G N 0.993 109.825 108.800 0.052 0.000 2.258 111 G HA2 -0.209 3.790 3.960 0.066 0.000 0.274 111 G HA3 -0.209 3.790 3.960 0.066 0.000 0.274 111 G C 0.892 175.826 174.900 0.056 0.000 1.021 111 G CA 0.540 45.667 45.100 0.044 0.000 0.798 111 G HN 1.039 nan 8.290 nan 0.000 0.507 112 G N -2.199 106.640 108.800 0.067 0.000 2.211 112 G HA2 -0.114 3.885 3.960 0.066 0.000 0.201 112 G HA3 -0.114 3.885 3.960 0.066 0.000 0.201 112 G C 0.208 175.151 174.900 0.072 0.000 0.997 112 G CA 0.338 45.472 45.100 0.056 0.000 0.652 112 G HN 1.670 nan 8.290 nan 0.000 0.500 113 Y N 3.032 123.317 120.300 -0.025 0.000 2.518 113 Y HA 0.598 5.187 4.550 0.065 0.000 0.344 113 Y C 0.534 176.410 175.900 -0.040 0.000 0.982 113 Y CA -0.692 57.382 58.100 -0.043 0.000 1.234 113 Y CB 0.483 38.915 38.460 -0.047 0.000 1.114 113 Y HN -0.019 nan 8.280 nan 0.000 0.515 114 K N 5.852 126.134 120.400 -0.196 0.000 2.312 114 K HA 0.255 4.614 4.320 0.066 0.000 0.287 114 K C -1.032 175.488 176.600 -0.135 0.000 1.062 114 K CA -0.247 55.971 56.287 -0.114 0.000 0.934 114 K CB 0.389 32.815 32.500 -0.124 0.000 1.027 114 K HN 0.604 nan 8.250 nan 0.000 0.478 115 C N 5.844 125.153 119.300 0.015 0.000 2.242 115 C HA 0.318 4.818 4.460 0.066 0.000 0.317 115 C C 0.372 175.413 174.990 0.085 0.000 1.087 115 C CA -1.017 58.024 59.018 0.039 0.000 1.535 115 C CB -0.978 26.816 27.740 0.090 0.000 1.893 115 C HN 0.703 nan 8.230 nan 0.000 0.426 116 L N 2.940 124.245 121.223 0.137 0.000 2.453 116 L HA 0.336 4.716 4.340 0.066 0.000 0.272 116 L C 1.344 178.386 176.870 0.287 0.000 1.182 116 L CA 0.335 55.297 54.840 0.203 0.000 0.858 116 L CB 0.209 42.424 42.059 0.260 0.000 1.120 116 L HN 0.791 nan 8.230 nan 0.000 0.474 117 G N 1.530 110.458 108.800 0.213 0.000 2.664 117 G HA2 0.115 4.115 3.960 0.066 0.000 0.242 117 G HA3 0.115 4.115 3.960 0.066 0.000 0.242 117 G C 0.818 175.821 174.900 0.171 0.000 1.225 117 G CA -0.465 44.767 45.100 0.219 0.000 0.849 117 G HN 0.698 nan 8.290 nan 0.000 0.581 118 I N 1.032 121.649 120.570 0.078 0.000 2.208 118 I HA -0.157 4.053 4.170 0.066 0.000 0.245 118 I C 2.378 178.390 176.117 -0.174 0.000 1.097 118 I CA 1.154 62.338 61.300 -0.192 0.000 1.363 118 I CB -0.260 37.579 38.000 -0.268 0.000 1.051 118 I HN 0.426 nan 8.210 nan 0.000 0.413 119 L N 0.398 121.542 121.223 -0.132 0.000 2.046 119 L HA -0.202 4.178 4.340 0.066 0.000 0.208 119 L C 1.953 178.764 176.870 -0.098 0.000 1.077 119 L CA 1.971 56.733 54.840 -0.130 0.000 0.747 119 L CB -1.070 40.965 42.059 -0.041 0.000 0.896 119 L HN 0.237 nan 8.230 nan 0.000 0.432 120 D N -1.184 119.214 120.400 -0.002 0.000 2.144 120 D HA -0.213 4.467 4.640 0.066 0.000 0.200 120 D C 1.954 178.292 176.300 0.063 0.000 0.978 120 D CA 1.221 55.252 54.000 0.052 0.000 0.833 120 D CB -0.260 40.597 40.800 0.095 0.000 0.961 120 D HN 0.390 nan 8.370 nan 0.000 0.470 121 F N 1.345 121.230 119.950 -0.108 0.000 2.075 121 F HA -0.110 4.459 4.527 0.070 0.000 0.297 121 F C 1.997 177.636 175.800 -0.267 0.000 1.113 121 F CA 1.185 59.083 58.000 -0.170 0.000 1.218 121 F CB -0.489 38.353 39.000 -0.264 0.000 0.984 121 F HN -0.116 nan 8.300 nan 0.000 0.472 122 L N -0.353 120.467 121.223 -0.671 0.000 2.083 122 L HA -0.237 4.143 4.340 0.066 0.000 0.209 122 L C 2.329 178.766 176.870 -0.722 0.000 1.083 122 L CA 1.805 56.032 54.840 -1.021 0.000 0.752 122 L CB -1.247 39.911 42.059 -1.502 0.000 0.899 122 L HN 0.178 nan 8.230 nan 0.000 0.433 123 T N -1.367 112.968 114.554 -0.364 0.000 2.746 123 T HA -0.255 4.134 4.350 0.066 0.000 0.267 123 T C 1.689 176.371 174.700 -0.029 0.000 1.039 123 T CA 1.421 63.525 62.100 0.007 0.000 1.142 123 T CB -0.397 68.526 68.868 0.092 0.000 0.866 123 T HN 0.294 nan 8.240 nan 0.000 0.444 124 Y N 2.177 122.366 120.300 -0.184 0.000 2.128 124 Y HA -0.110 4.479 4.550 0.066 0.000 0.284 124 Y C 2.582 178.342 175.900 -0.232 0.000 1.154 124 Y CA 1.117 59.128 58.100 -0.149 0.000 1.149 124 Y CB -0.788 37.615 38.460 -0.096 0.000 0.976 124 Y HN 0.185 nan 8.280 nan 0.000 0.505 125 A N 0.481 123.079 122.820 -0.370 0.000 1.908 125 A HA -0.270 4.090 4.320 0.066 0.000 0.218 125 A C 2.360 179.774 177.584 -0.283 0.000 1.181 125 A CA 1.970 53.743 52.037 -0.440 0.000 0.627 125 A CB -0.869 17.734 19.000 -0.663 0.000 0.818 125 A HN 0.548 nan 8.150 nan 0.000 0.445 126 R N -0.509 119.886 120.500 -0.176 0.000 2.285 126 R HA -0.069 4.310 4.340 0.066 0.000 0.213 126 R C 1.821 178.069 176.300 -0.087 0.000 1.068 126 R CA 0.916 56.984 56.100 -0.053 0.000 1.004 126 R CB -0.416 29.956 30.300 0.121 0.000 0.873 126 R HN 0.486 nan 8.270 nan 0.000 0.467 127 G N 0.147 108.854 108.800 -0.155 0.000 2.813 127 G HA2 -0.031 3.968 3.960 0.066 0.000 0.209 127 G HA3 -0.031 3.968 3.960 0.066 0.000 0.209 127 G C 0.069 174.879 174.900 -0.151 0.000 1.150 127 G CA -0.120 44.889 45.100 -0.151 0.000 0.785 127 G HN 0.183 nan 8.290 nan 0.000 0.535 128 K N 0.469 120.770 120.400 -0.165 0.000 2.098 128 K HA 0.335 4.695 4.320 0.066 0.000 0.244 128 K C -2.592 173.986 176.600 -0.037 0.000 1.014 128 K CA -1.860 54.370 56.287 -0.095 0.000 0.917 128 K CB 0.687 33.123 32.500 -0.106 0.000 1.072 128 K HN -0.155 nan 8.250 nan 0.000 0.477 129 P HA 0.019 nan 4.420 nan 0.000 0.263 129 P C -0.709 176.611 177.300 0.032 0.000 1.195 129 P CA 0.354 63.482 63.100 0.046 0.000 0.762 129 P CB 0.306 32.070 31.700 0.107 0.000 0.799 130 L N 5.603 126.829 121.223 0.006 0.000 2.399 130 L HA 0.457 4.836 4.340 0.066 0.000 0.266 130 L C -1.445 175.427 176.870 0.002 0.000 1.114 130 L CA -1.965 52.862 54.840 -0.023 0.000 0.804 130 L CB 0.174 42.214 42.059 -0.032 0.000 1.146 130 L HN 0.286 nan 8.230 nan 0.000 0.451 131 P HA 0.291 nan 4.420 nan 0.000 0.279 131 P C -1.013 176.094 177.300 -0.323 0.000 1.252 131 P CA -0.378 62.605 63.100 -0.196 0.000 0.811 131 P CB 1.579 33.106 31.700 -0.287 0.000 1.035 132 V N 1.699 121.386 119.914 -0.379 0.000 2.555 132 V HA 0.308 4.467 4.120 0.066 0.000 0.302 132 V C -0.673 175.157 176.094 -0.442 0.000 1.038 132 V CA -0.513 61.579 62.300 -0.346 0.000 0.887 132 V CB 1.072 32.747 31.823 -0.247 0.000 0.991 132 V HN 0.406 nan 8.190 nan 0.000 0.434 133 Y N 4.627 124.895 120.300 -0.053 0.000 2.341 133 Y HA 0.757 5.346 4.550 0.065 0.000 0.337 133 Y C 0.083 175.934 175.900 -0.082 0.000 1.014 133 Y CA -0.705 57.401 58.100 0.011 0.000 1.111 133 Y CB 1.504 40.054 38.460 0.151 0.000 1.194 133 Y HN 0.401 nan 8.280 nan 0.000 0.462 134 I N 4.356 124.978 120.570 0.087 0.000 2.619 134 I HA 0.349 4.558 4.170 0.066 0.000 0.292 134 I C -1.157 174.961 176.117 0.003 0.000 1.100 134 I CA -0.891 60.428 61.300 0.032 0.000 1.043 134 I CB 2.198 40.231 38.000 0.054 0.000 1.239 134 I HN 0.399 nan 8.210 nan 0.000 0.420 135 I N 6.080 126.605 120.570 -0.074 0.000 2.321 135 I HA 0.421 4.630 4.170 0.066 0.000 0.291 135 I C -0.306 175.811 176.117 0.000 0.000 0.998 135 I CA -0.577 60.653 61.300 -0.117 0.000 1.227 135 I CB 1.558 39.369 38.000 -0.314 0.000 1.368 135 I HN 0.175 nan 8.210 nan 0.000 0.466 136 V N 5.665 125.592 119.914 0.022 0.000 2.531 136 V HA 0.458 4.618 4.120 0.066 0.000 0.301 136 V C 0.020 176.127 176.094 0.021 0.000 1.034 136 V CA -0.518 61.805 62.300 0.039 0.000 0.865 136 V CB 2.117 33.970 31.823 0.051 0.000 0.995 136 V HN 0.743 nan 8.190 nan 0.000 0.424 137 T N 4.111 118.669 114.554 0.007 0.000 2.797 137 T HA 0.702 5.091 4.350 0.066 0.000 0.279 137 T C -0.548 174.116 174.700 -0.060 0.000 0.991 137 T CA -0.456 61.630 62.100 -0.023 0.000 0.979 137 T CB 1.726 70.577 68.868 -0.028 0.000 0.943 137 T HN 0.403 nan 8.240 nan 0.000 0.444 138 V N 2.817 122.687 119.914 -0.073 0.000 2.525 138 V HA 0.735 4.895 4.120 0.066 0.000 0.299 138 V C 0.909 176.950 176.094 -0.088 0.000 1.034 138 V CA 0.037 62.249 62.300 -0.147 0.000 0.863 138 V CB 0.858 32.562 31.823 -0.199 0.000 0.999 138 V HN 1.224 nan 8.190 nan 0.000 0.423 139 G N 4.302 113.052 108.800 -0.084 0.000 2.565 139 G HA2 -0.221 3.778 3.960 0.066 0.000 0.295 139 G HA3 -0.221 3.778 3.960 0.066 0.000 0.295 139 G C 0.885 175.728 174.900 -0.096 0.000 1.165 139 G CA 1.115 46.176 45.100 -0.065 0.000 0.977 139 G HN 1.845 nan 8.290 nan 0.000 0.546 140 V N -2.043 117.747 119.914 -0.205 0.000 3.621 140 V HA 0.446 4.606 4.120 0.066 0.000 0.285 140 V C 0.686 176.468 176.094 -0.520 0.000 1.346 140 V CA 0.868 62.974 62.300 -0.324 0.000 1.104 140 V CB 0.062 31.686 31.823 -0.332 0.000 0.913 140 V HN 0.689 nan 8.190 nan 0.000 0.432 141 H N 1.757 120.686 119.070 -0.235 0.000 2.556 141 H HA 0.520 5.126 4.556 0.084 0.000 0.310 141 H C -0.236 174.983 175.328 -0.181 0.000 1.057 141 H CA -0.040 55.829 56.048 -0.298 0.000 1.264 141 H CB 1.506 31.012 29.762 -0.426 0.000 1.404 141 H HN 0.294 nan 8.280 nan 0.000 0.462 142 T N 4.719 119.243 114.554 -0.050 0.000 2.845 142 T HA 0.435 4.825 4.350 0.066 0.000 0.288 142 T C 0.678 175.390 174.700 0.021 0.000 0.980 142 T CA -0.644 61.452 62.100 -0.007 0.000 1.071 142 T CB 0.937 69.809 68.868 0.008 0.000 0.941 142 T HN 0.387 nan 8.240 nan 0.000 0.487 143 R N 0.711 121.232 120.500 0.035 0.000 2.803 143 R HA 0.685 5.064 4.340 0.066 0.000 0.276 143 R C 0.279 176.642 176.300 0.106 0.000 0.978 143 R CA -0.601 55.531 56.100 0.053 0.000 0.939 143 R CB 1.526 31.847 30.300 0.036 0.000 1.179 143 R HN 0.779 nan 8.270 nan 0.000 0.472 144 G N 0.461 109.381 108.800 0.200 0.000 2.332 144 G HA2 0.517 4.517 3.960 0.066 0.000 0.310 144 G HA3 0.517 4.517 3.960 0.066 0.000 0.310 144 G C -1.101 173.953 174.900 0.256 0.000 1.123 144 G CA -0.330 44.927 45.100 0.262 0.000 0.873 144 G HN 0.301 nan 8.290 nan 0.000 0.460 145 V N 3.434 123.484 119.914 0.227 0.000 2.588 145 V HA 0.455 4.614 4.120 0.066 0.000 0.304 145 V C -0.260 175.960 176.094 0.211 0.000 1.042 145 V CA -0.606 61.817 62.300 0.205 0.000 0.877 145 V CB 1.743 33.625 31.823 0.098 0.000 0.996 145 V HN 0.654 nan 8.190 nan 0.000 0.425 146 I N 4.528 125.256 120.570 0.264 0.000 2.382 146 I HA 0.393 4.603 4.170 0.066 0.000 0.286 146 I C -0.495 175.701 176.117 0.132 0.000 1.002 146 I CA -0.805 60.583 61.300 0.148 0.000 1.135 146 I CB 2.037 40.144 38.000 0.179 0.000 1.288 146 I HN 0.275 nan 8.210 nan 0.000 0.448 147 V N 6.448 126.357 119.914 -0.009 0.000 2.353 147 V HA 0.563 4.722 4.120 0.066 0.000 0.264 147 V C 0.583 176.669 176.094 -0.012 0.000 1.049 147 V CA -0.128 62.184 62.300 0.020 0.000 0.896 147 V CB 0.668 32.479 31.823 -0.020 0.000 1.025 147 V HN 0.839 nan 8.190 nan 0.000 0.475 148 A N 4.982 127.831 122.820 0.049 0.000 2.344 148 A HA 0.718 5.078 4.320 0.066 0.000 0.307 148 A C 0.989 178.577 177.584 0.006 0.000 1.151 148 A CA -0.755 51.308 52.037 0.043 0.000 0.842 148 A CB 1.086 20.189 19.000 0.172 0.000 1.350 148 A HN 0.719 nan 8.150 nan 0.000 0.459 149 R N -0.128 120.373 120.500 0.001 0.000 2.081 149 R HA -0.079 4.301 4.340 0.066 0.000 0.235 149 R C 1.640 177.910 176.300 -0.050 0.000 1.131 149 R CA 1.859 57.942 56.100 -0.028 0.000 0.960 149 R CB -0.089 30.201 30.300 -0.018 0.000 0.856 149 R HN 0.744 nan 8.270 nan 0.000 0.436 150 G N -1.284 107.498 108.800 -0.030 0.000 3.159 150 G HA2 0.496 4.496 3.960 0.066 0.000 0.232 150 G HA3 0.496 4.496 3.960 0.066 0.000 0.232 150 G C -0.255 174.584 174.900 -0.102 0.000 1.116 150 G CA 0.402 45.469 45.100 -0.056 0.000 0.767 150 G HN 0.390 nan 8.290 nan 0.000 0.547 151 A N -1.055 121.683 122.820 -0.136 0.000 2.608 151 A HA 0.711 5.070 4.320 0.066 0.000 0.292 151 A C -1.007 176.387 177.584 -0.317 0.000 1.066 151 A CA -0.437 51.422 52.037 -0.296 0.000 0.676 151 A CB 0.893 19.598 19.000 -0.492 0.000 1.277 151 A HN 0.037 nan 8.150 nan 0.000 0.413 152 T N 1.489 115.851 114.554 -0.319 0.000 2.779 152 T HA 0.594 4.983 4.350 0.066 0.000 0.280 152 T C -1.403 173.148 174.700 -0.248 0.000 0.987 152 T CA 0.197 62.215 62.100 -0.138 0.000 0.966 152 T CB 0.268 69.193 68.868 0.094 0.000 0.933 152 T HN 0.353 nan 8.240 nan 0.000 0.442 153 Y N 1.609 121.993 120.300 0.139 0.000 2.328 153 Y HA 0.531 5.120 4.550 0.065 0.000 0.337 153 Y C 0.037 176.055 175.900 0.197 0.000 1.008 153 Y CA -1.014 57.199 58.100 0.188 0.000 1.129 153 Y CB 1.144 39.759 38.460 0.258 0.000 1.185 153 Y HN 0.285 nan 8.280 nan 0.000 0.476 154 V N 5.355 125.447 119.914 0.298 0.000 2.350 154 V HA 0.212 4.372 4.120 0.066 0.000 0.285 154 V C -0.755 175.464 176.094 0.208 0.000 1.014 154 V CA -0.966 61.472 62.300 0.229 0.000 0.831 154 V CB 0.884 32.808 31.823 0.169 0.000 1.000 154 V HN 0.569 nan 8.190 nan 0.000 0.433 155 F N 4.603 124.458 119.950 -0.160 0.000 2.411 155 F HA 0.578 5.144 4.527 0.066 0.000 0.355 155 F C -0.036 175.704 175.800 -0.099 0.000 1.117 155 F CA -0.327 57.434 58.000 -0.399 0.000 1.139 155 F CB 0.865 39.079 39.000 -1.309 0.000 1.120 155 F HN 0.485 nan 8.300 nan 0.000 0.493 156 D N 8.672 128.717 120.400 -0.592 0.000 2.481 156 D HA 0.315 4.994 4.640 0.066 0.000 0.246 156 D C -2.130 173.766 176.300 -0.674 0.000 1.109 156 D CA -2.199 51.551 54.000 -0.415 0.000 0.845 156 D CB 2.465 43.288 40.800 0.038 0.000 1.160 156 D HN 0.274 nan 8.370 nan 0.000 0.534 157 P HA -0.020 nan 4.420 nan 0.000 0.245 157 P C 0.197 177.479 177.300 -0.031 0.000 1.212 157 P CA 0.384 63.267 63.100 -0.362 0.000 0.774 157 P CB 0.047 31.661 31.700 -0.143 0.000 0.999 158 H N -1.372 117.633 119.070 -0.108 0.000 2.670 158 H HA 0.373 4.973 4.556 0.073 0.000 0.361 158 H C -0.817 174.529 175.328 0.030 0.000 1.169 158 H CA -0.520 55.517 56.048 -0.017 0.000 1.198 158 H CB 0.495 30.250 29.762 -0.013 0.000 1.700 158 H HN -0.371 nan 8.280 nan 0.000 0.542 159 T N 2.456 116.885 114.554 -0.209 0.000 2.934 159 T HA 0.213 4.603 4.350 0.066 0.000 0.306 159 T C 0.508 175.013 174.700 -0.325 0.000 1.042 159 T CA 0.972 62.962 62.100 -0.183 0.000 1.145 159 T CB -0.011 68.835 68.868 -0.037 0.000 0.982 159 T HN 0.791 nan 8.240 nan 0.000 0.544 160 T N -0.570 113.871 114.554 -0.188 0.000 2.888 160 T HA 0.387 4.776 4.350 0.066 0.000 0.288 160 T C 0.560 175.107 174.700 -0.255 0.000 1.063 160 T CA -0.930 60.962 62.100 -0.346 0.000 1.010 160 T CB 1.450 70.144 68.868 -0.290 0.000 1.214 160 T HN 0.259 nan 8.240 nan 0.000 0.533 161 D N 0.058 120.226 120.400 -0.387 0.000 2.263 161 D HA 0.020 4.699 4.640 0.066 0.000 0.208 161 D C 1.801 177.979 176.300 -0.202 0.000 0.971 161 D CA 0.873 54.742 54.000 -0.219 0.000 0.867 161 D CB -0.122 40.559 40.800 -0.198 0.000 0.929 161 D HN 0.467 nan 8.370 nan 0.000 0.492 162 L N -1.012 120.051 121.223 -0.268 0.000 2.446 162 L HA 0.107 4.486 4.340 0.066 0.000 0.219 162 L C 0.743 177.562 176.870 -0.085 0.000 1.116 162 L CA 0.170 54.881 54.840 -0.215 0.000 0.844 162 L CB 0.302 42.147 42.059 -0.357 0.000 0.970 162 L HN -0.164 nan 8.230 nan 0.000 0.457 163 S N -1.352 114.322 115.700 -0.043 0.000 2.649 163 S HA 0.550 5.060 4.470 0.066 0.000 0.274 163 S C 0.486 175.073 174.600 -0.023 0.000 1.176 163 S CA -0.168 58.018 58.200 -0.022 0.000 0.988 163 S CB 1.765 64.962 63.200 -0.005 0.000 1.071 163 S HN 0.112 nan 8.310 nan 0.000 0.478 164 A N 3.825 126.634 122.820 -0.019 0.000 1.972 164 A HA 0.144 4.503 4.320 0.066 0.000 0.219 164 A C 0.714 178.302 177.584 0.007 0.000 1.169 164 A CA 1.251 53.286 52.037 -0.003 0.000 0.635 164 A CB -0.378 18.625 19.000 0.005 0.000 0.810 164 A HN 0.745 nan 8.150 nan 0.000 0.446 165 E N -1.121 119.081 120.200 0.004 0.000 2.254 165 E HA 0.610 4.999 4.350 0.066 0.000 0.261 165 E C 0.158 176.757 176.600 -0.002 0.000 1.051 165 E CA 0.015 56.426 56.400 0.020 0.000 0.902 165 E CB 0.678 30.392 29.700 0.024 0.000 1.168 165 E HN 0.381 nan 8.360 nan 0.000 0.423 166 A N 0.726 123.553 122.820 0.010 0.000 2.520 166 A HA 0.486 4.845 4.320 0.066 0.000 0.235 166 A C -0.176 177.371 177.584 -0.062 0.000 1.065 166 A CA 0.683 52.688 52.037 -0.054 0.000 0.764 166 A CB -0.184 18.811 19.000 -0.007 0.000 1.002 166 A HN 0.542 nan 8.150 nan 0.000 0.502 167 A N 1.339 124.060 122.820 -0.164 0.000 2.606 167 A HA 0.621 4.981 4.320 0.066 0.000 0.293 167 A C -1.001 176.435 177.584 -0.247 0.000 1.082 167 A CA -0.450 51.445 52.037 -0.236 0.000 0.685 167 A CB 1.084 19.782 19.000 -0.504 0.000 1.284 167 A HN 1.280 nan 8.150 nan 0.000 0.408 168 V N 1.423 121.232 119.914 -0.176 0.000 2.394 168 V HA 0.379 4.538 4.120 0.066 0.000 0.282 168 V C -1.225 174.726 176.094 -0.238 0.000 1.031 168 V CA -0.210 62.052 62.300 -0.064 0.000 0.881 168 V CB 0.791 32.696 31.823 0.136 0.000 0.982 168 V HN 0.697 nan 8.190 nan 0.000 0.451 169 Y N 3.302 123.671 120.300 0.115 0.000 2.404 169 Y HA 0.446 5.035 4.550 0.066 0.000 0.344 169 Y C 0.253 176.213 175.900 0.100 0.000 0.970 169 Y CA -0.721 57.445 58.100 0.110 0.000 1.180 169 Y CB 1.394 39.947 38.460 0.155 0.000 1.138 169 Y HN 0.364 nan 8.280 nan 0.000 0.510 170 V N 4.139 124.141 119.914 0.147 0.000 2.368 170 V HA 0.159 4.319 4.120 0.066 0.000 0.266 170 V C -0.181 175.892 176.094 -0.035 0.000 1.045 170 V CA -0.625 61.683 62.300 0.013 0.000 0.899 170 V CB -0.074 31.780 31.823 0.052 0.000 1.006 170 V HN 0.854 nan 8.190 nan 0.000 0.470 171 C N 4.138 123.372 119.300 -0.111 0.000 2.322 171 C HA 0.359 4.859 4.460 0.066 0.000 0.324 171 C C 1.428 176.345 174.990 -0.121 0.000 1.284 171 C CA -0.682 58.303 59.018 -0.057 0.000 1.606 171 C CB 0.923 28.664 27.740 0.001 0.000 2.251 171 C HN 0.845 nan 8.230 nan 0.000 0.502 172 D N 1.407 121.753 120.400 -0.089 0.000 2.269 172 D HA 0.011 4.690 4.640 0.066 0.000 0.208 172 D C 0.452 176.665 176.300 -0.145 0.000 0.963 172 D CA 1.514 55.447 54.000 -0.111 0.000 0.864 172 D CB 0.150 40.903 40.800 -0.079 0.000 0.936 172 D HN 0.880 nan 8.370 nan 0.000 0.505 173 D N -2.620 117.707 120.400 -0.123 0.000 2.615 173 D HA 0.107 4.786 4.640 0.066 0.000 0.267 173 D C 0.089 176.361 176.300 -0.048 0.000 1.236 173 D CA -0.740 53.152 54.000 -0.179 0.000 0.839 173 D CB 0.066 40.781 40.800 -0.142 0.000 1.380 173 D HN -0.310 nan 8.370 nan 0.000 0.433 174 F N 0.041 119.944 119.950 -0.078 0.000 2.269 174 F HA -0.047 4.521 4.527 0.068 0.000 0.301 174 F C 2.416 178.166 175.800 -0.084 0.000 1.082 174 F CA 1.123 59.071 58.000 -0.086 0.000 1.360 174 F CB -1.283 37.662 39.000 -0.092 0.000 1.041 174 F HN 0.389 nan 8.300 nan 0.000 0.512 175 T N -0.339 114.275 114.554 0.101 0.000 2.684 175 T HA -0.216 4.173 4.350 0.066 0.000 0.267 175 T C 1.849 176.558 174.700 0.016 0.000 1.036 175 T CA 1.762 63.880 62.100 0.029 0.000 1.148 175 T CB -0.277 68.596 68.868 0.008 0.000 0.863 175 T HN 0.347 nan 8.240 nan 0.000 0.436 176 E N 0.854 121.072 120.200 0.029 0.000 2.072 176 E HA -0.046 4.343 4.350 0.066 0.000 0.191 176 E C 2.609 179.229 176.600 0.034 0.000 0.985 176 E CA 0.901 57.328 56.400 0.045 0.000 0.801 176 E CB -0.231 29.498 29.700 0.048 0.000 0.750 176 E HN 0.480 nan 8.360 nan 0.000 0.452 177 A N 1.306 124.152 122.820 0.043 0.000 1.883 177 A HA -0.198 4.161 4.320 0.066 0.000 0.217 177 A C 2.179 179.723 177.584 -0.068 0.000 1.186 177 A CA 1.264 53.312 52.037 0.018 0.000 0.624 177 A CB -0.646 18.399 19.000 0.075 0.000 0.822 177 A HN 0.150 nan 8.150 nan 0.000 0.444 178 I N -0.762 119.759 120.570 -0.082 0.000 2.394 178 I HA -0.196 4.013 4.170 0.066 0.000 0.251 178 I C 2.785 178.790 176.117 -0.186 0.000 1.136 178 I CA 1.306 62.508 61.300 -0.163 0.000 1.425 178 I CB -0.199 37.676 38.000 -0.209 0.000 1.079 178 I HN 0.395 nan 8.210 nan 0.000 0.425 179 S N 0.609 116.217 115.700 -0.154 0.000 2.359 179 S HA -0.212 4.297 4.470 0.066 0.000 0.224 179 S C 2.250 176.516 174.600 -0.557 0.000 1.035 179 S CA 1.547 59.634 58.200 -0.189 0.000 1.018 179 S CB -0.206 62.992 63.200 -0.005 0.000 0.876 179 S HN 0.487 nan 8.310 nan 0.000 0.448 180 A N 1.304 123.737 122.820 -0.645 0.000 1.902 180 A HA 0.054 4.413 4.320 0.066 0.000 0.217 180 A C 2.139 179.352 177.584 -0.618 0.000 1.181 180 A CA 1.400 52.779 52.037 -1.096 0.000 0.623 180 A CB -0.767 17.906 19.000 -0.546 0.000 0.818 180 A HN 0.586 nan 8.150 nan 0.000 0.443 181 L N -0.304 120.756 121.223 -0.270 0.000 2.362 181 L HA -0.060 4.319 4.340 0.066 0.000 0.219 181 L C 1.682 178.606 176.870 0.091 0.000 1.134 181 L CA 0.978 55.793 54.840 -0.041 0.000 0.807 181 L CB -0.145 41.960 42.059 0.075 0.000 0.927 181 L HN 0.241 nan 8.230 nan 0.000 0.447 182 S N -0.737 114.957 115.700 -0.010 0.000 2.597 182 S HA 0.103 4.612 4.470 0.066 0.000 0.224 182 S C 0.508 175.154 174.600 0.077 0.000 0.955 182 S CA -0.461 57.803 58.200 0.106 0.000 0.933 182 S CB -0.181 63.037 63.200 0.030 0.000 0.788 182 S HN 0.410 nan 8.310 nan 0.000 0.488 183 F N 1.247 121.030 119.950 -0.278 0.000 3.084 183 F HA -0.333 4.240 4.527 0.077 0.000 0.286 183 F C -0.203 175.510 175.800 -0.145 0.000 0.855 183 F CA 0.113 57.963 58.000 -0.249 0.000 1.091 183 F CB -2.305 36.665 39.000 -0.049 0.000 1.177 183 F HN 0.290 nan 8.300 nan 0.000 0.542 184 F N -1.060 118.822 119.950 -0.113 0.000 3.080 184 F HA -0.325 4.243 4.527 0.068 0.000 0.292 184 F C 0.791 176.562 175.800 -0.050 0.000 0.891 184 F CA 0.930 58.846 58.000 -0.141 0.000 1.086 184 F CB -2.119 36.722 39.000 -0.263 0.000 1.095 184 F HN 0.349 nan 8.300 nan 0.000 0.633 185 T N -4.165 110.457 114.554 0.114 0.000 2.696 185 T HA 0.648 5.038 4.350 0.066 0.000 0.291 185 T C -0.172 174.579 174.700 0.085 0.000 1.095 185 T CA -1.331 60.836 62.100 0.112 0.000 1.026 185 T CB 2.572 71.528 68.868 0.147 0.000 1.390 185 T HN -0.028 nan 8.240 nan 0.000 0.513 189 G N 1.222 110.087 108.800 0.108 0.000 2.422 189 G HA2 -0.161 3.839 3.960 0.066 0.000 0.218 189 G HA3 -0.161 3.839 3.960 0.066 0.000 0.218 189 G C 0.904 175.874 174.900 0.117 0.000 1.140 189 G CA 1.109 46.269 45.100 0.100 0.000 0.775 189 G HN 0.320 nan 8.290 nan 0.000 0.545 190 D N -0.743 119.738 120.400 0.134 0.000 2.349 190 D HA 0.095 4.775 4.640 0.066 0.000 0.214 190 D C 0.087 176.480 176.300 0.156 0.000 1.063 190 D CA -0.502 53.566 54.000 0.113 0.000 0.847 190 D CB 0.186 41.035 40.800 0.082 0.000 0.933 190 D HN 0.227 nan 8.370 nan 0.000 0.513 191 F N 1.687 121.692 119.950 0.093 0.000 2.538 191 F HA 0.171 4.744 4.527 0.077 0.000 0.371 191 F C -0.543 175.378 175.800 0.203 0.000 1.087 191 F CA -0.024 58.048 58.000 0.120 0.000 1.250 191 F CB 0.312 39.366 39.000 0.091 0.000 1.110 191 F HN -0.177 nan 8.300 nan 0.000 0.570 192 Y N 7.338 127.326 120.300 -0.521 0.000 2.436 192 Y HA 0.367 4.954 4.550 0.062 0.000 0.327 192 Y C -1.904 173.734 175.900 -0.437 0.000 1.138 192 Y CA -1.371 56.547 58.100 -0.303 0.000 1.042 192 Y CB 0.716 39.060 38.460 -0.194 0.000 1.302 192 Y HN 0.593 nan 8.280 nan 0.000 0.439 193 Y N 2.345 122.059 120.300 -0.976 0.000 2.570 193 Y HA 0.813 5.403 4.550 0.066 0.000 0.345 193 Y C -1.776 173.678 175.900 -0.743 0.000 1.014 193 Y CA -1.254 56.429 58.100 -0.696 0.000 1.063 193 Y CB 2.097 40.341 38.460 -0.360 0.000 1.272 193 Y HN 0.551 nan 8.280 nan 0.000 0.477 194 D N 1.625 121.803 120.400 -0.369 0.000 2.620 194 D HA 0.691 5.370 4.640 0.066 0.000 0.252 194 D C -1.537 174.739 176.300 -0.041 0.000 1.207 194 D CA -0.182 53.648 54.000 -0.283 0.000 0.884 194 D CB 1.604 42.309 40.800 -0.157 0.000 1.262 194 D HN 1.020 nan 8.370 nan 0.000 0.552 195 A N 2.260 125.072 122.820 -0.012 0.000 2.475 195 A HA 0.769 5.128 4.320 0.066 0.000 0.301 195 A C -1.042 176.618 177.584 0.125 0.000 1.059 195 A CA -0.657 51.393 52.037 0.021 0.000 0.710 195 A CB 1.567 20.455 19.000 -0.186 0.000 1.288 195 A HN 0.694 nan 8.150 nan 0.000 0.408 196 V N 0.011 120.020 119.914 0.157 0.000 2.789 196 V HA 0.730 4.890 4.120 0.066 0.000 0.311 196 V C -0.406 175.797 176.094 0.182 0.000 1.073 196 V CA -0.893 61.553 62.300 0.244 0.000 0.921 196 V CB 1.129 33.070 31.823 0.196 0.000 1.009 196 V HN 0.810 nan 8.190 nan 0.000 0.426 197 L N 3.371 124.722 121.223 0.214 0.000 2.417 197 L HA 0.604 4.983 4.340 0.066 0.000 0.268 197 L C -0.300 176.537 176.870 -0.055 0.000 1.158 197 L CA -0.510 54.332 54.840 0.004 0.000 0.819 197 L CB 1.225 43.226 42.059 -0.097 0.000 1.112 197 L HN 0.529 nan 8.230 nan 0.000 0.458 198 V N 2.392 122.162 119.914 -0.239 0.000 2.444 198 V HA 0.308 4.468 4.120 0.066 0.000 0.294 198 V C -0.922 174.844 176.094 -0.546 0.000 1.022 198 V CA -0.532 61.556 62.300 -0.354 0.000 0.850 198 V CB 1.273 32.774 31.823 -0.536 0.000 0.992 198 V HN 0.399 nan 8.190 nan 0.000 0.426 199 Y N 4.628 124.658 120.300 -0.450 0.000 2.369 199 Y HA 0.614 5.203 4.550 0.065 0.000 0.337 199 Y C -0.170 175.482 175.900 -0.413 0.000 0.961 199 Y CA -0.392 57.403 58.100 -0.508 0.000 1.186 199 Y CB 1.141 39.222 38.460 -0.631 0.000 1.139 199 Y HN 0.503 nan 8.280 nan 0.000 0.494 200 F N 0.989 120.854 119.950 -0.141 0.000 2.440 200 F HA 0.630 5.196 4.527 0.065 0.000 0.328 200 F C 0.502 176.177 175.800 -0.208 0.000 1.070 200 F CA -0.658 57.097 58.000 -0.408 0.000 1.011 200 F CB 2.063 40.224 39.000 -1.399 0.000 1.226 200 F HN 0.200 nan 8.300 nan 0.000 0.491 201 T N 1.800 116.405 114.554 0.086 0.000 2.916 201 T HA 0.355 4.744 4.350 0.066 0.000 0.305 201 T C -0.998 173.821 174.700 0.198 0.000 1.119 201 T CA -0.810 61.403 62.100 0.188 0.000 1.008 201 T CB 1.122 70.103 68.868 0.189 0.000 1.129 201 T HN 0.686 nan 8.240 nan 0.000 0.480 202 R N 2.730 123.403 120.500 0.289 0.000 2.340 202 R HA 0.547 4.926 4.340 0.066 0.000 0.300 202 R C -0.936 175.441 176.300 0.128 0.000 1.069 202 R CA -0.327 55.897 56.100 0.206 0.000 0.984 202 R CB -0.051 30.348 30.300 0.166 0.000 1.003 202 R HN 0.666 nan 8.270 nan 0.000 0.459 203 C N 4.092 123.453 119.300 0.103 0.000 2.376 203 C HA 0.389 4.888 4.460 0.066 0.000 0.335 203 C C 1.741 176.765 174.990 0.056 0.000 1.229 203 C CA -0.727 58.335 59.018 0.074 0.000 1.867 203 C CB 1.498 29.280 27.740 0.070 0.000 2.319 203 C HN 0.992 nan 8.230 nan 0.000 0.515 204 R N 0.382 120.907 120.500 0.042 0.000 2.073 204 R HA -0.009 4.371 4.340 0.066 0.000 0.229 204 R C 0.968 177.286 176.300 0.029 0.000 1.120 204 R CA 1.580 57.698 56.100 0.031 0.000 0.967 204 R CB 0.118 30.432 30.300 0.024 0.000 0.862 204 R HN 0.942 nan 8.270 nan 0.000 0.436 205 T N -4.743 109.829 114.554 0.029 0.000 2.812 205 T HA 0.121 4.511 4.350 0.066 0.000 0.294 205 T C 0.813 175.529 174.700 0.027 0.000 1.159 205 T CA -0.296 61.820 62.100 0.026 0.000 1.008 205 T CB 1.713 70.592 68.868 0.019 0.000 1.289 205 T HN 0.101 nan 8.240 nan 0.000 0.514 206 T N -0.726 113.841 114.554 0.023 0.000 3.113 206 T HA 0.216 4.606 4.350 0.066 0.000 0.256 206 T C 1.071 175.776 174.700 0.009 0.000 1.131 206 T CA 0.050 62.161 62.100 0.017 0.000 1.074 206 T CB -0.514 68.362 68.868 0.014 0.000 0.944 206 T HN 0.495 nan 8.240 nan 0.000 0.516 207 L N 1.912 123.141 121.223 0.010 0.000 2.416 207 L HA 0.499 4.879 4.340 0.066 0.000 0.243 207 L C -0.263 176.610 176.870 0.005 0.000 1.373 207 L CA -0.225 54.619 54.840 0.006 0.000 1.227 207 L CB -0.317 41.745 42.059 0.007 0.000 1.428 207 L HN 0.432 nan 8.230 nan 0.000 0.425 208 I N 0.263 120.834 120.570 0.002 0.000 2.656 208 I HA 0.283 4.492 4.170 0.066 0.000 0.292 208 I C 0.300 176.412 176.117 -0.008 0.000 1.144 208 I CA -0.390 60.910 61.300 0.000 0.000 1.038 208 I CB 2.217 40.220 38.000 0.005 0.000 1.244 208 I HN 0.287 nan 8.210 nan 0.000 0.420 209 S N 6.339 122.034 115.700 -0.009 0.000 2.585 209 S HA 0.402 4.911 4.470 0.066 0.000 0.273 209 S C -1.998 172.588 174.600 -0.024 0.000 1.339 209 S CA -0.719 57.471 58.200 -0.015 0.000 1.028 209 S CB 1.100 64.293 63.200 -0.011 0.000 0.906 209 S HN 0.540 nan 8.310 nan 0.000 0.528 210 P HA -0.063 nan 4.420 nan 0.000 0.216 210 P C 1.502 178.781 177.300 -0.035 0.000 1.153 210 P CA 1.313 64.385 63.100 -0.046 0.000 0.858 210 P CB -0.110 31.561 31.700 -0.048 0.000 0.789 211 S N -0.471 115.215 115.700 -0.024 0.000 2.368 211 S HA -0.168 4.341 4.470 0.066 0.000 0.224 211 S C 1.802 176.395 174.600 -0.011 0.000 1.029 211 S CA 1.291 59.481 58.200 -0.016 0.000 0.988 211 S CB -0.802 62.390 63.200 -0.012 0.000 0.838 211 S HN 0.326 nan 8.310 nan 0.000 0.462 212 E N 0.830 121.025 120.200 -0.009 0.000 2.058 212 E HA -0.181 4.208 4.350 0.066 0.000 0.194 212 E C 2.071 178.670 176.600 -0.001 0.000 0.997 212 E CA 1.132 57.530 56.400 -0.003 0.000 0.801 212 E CB -0.274 29.426 29.700 -0.001 0.000 0.746 212 E HN 0.239 nan 8.360 nan 0.000 0.450 213 L N 0.847 122.065 121.223 -0.008 0.000 2.017 213 L HA -0.160 4.219 4.340 0.066 0.000 0.208 213 L C 2.188 179.058 176.870 -0.000 0.000 1.073 213 L CA 1.369 56.206 54.840 -0.005 0.000 0.745 213 L CB -0.556 41.486 42.059 -0.027 0.000 0.894 213 L HN 0.167 nan 8.230 nan 0.000 0.432 214 L N -1.098 120.117 121.223 -0.014 0.000 2.012 214 L HA -0.174 4.205 4.340 0.066 0.000 0.210 214 L C 2.398 179.269 176.870 0.002 0.000 1.073 214 L CA 2.021 56.854 54.840 -0.011 0.000 0.748 214 L CB -0.851 41.197 42.059 -0.018 0.000 0.891 214 L HN 0.140 nan 8.230 nan 0.000 0.431 215 V N -0.300 119.615 119.914 0.003 0.000 2.343 215 V HA -0.337 3.822 4.120 0.066 0.000 0.247 215 V C 2.604 178.710 176.094 0.020 0.000 1.051 215 V CA 2.047 64.352 62.300 0.008 0.000 1.036 215 V CB -0.815 31.011 31.823 0.005 0.000 0.654 215 V HN 0.663 nan 8.190 nan 0.000 0.451 216 Q N -0.248 119.567 119.800 0.025 0.000 2.050 216 Q HA -0.148 4.232 4.340 0.066 0.000 0.202 216 Q C 1.244 177.283 176.000 0.064 0.000 0.980 216 Q CA 1.352 57.177 55.803 0.037 0.000 0.840 216 Q CB -0.030 28.730 28.738 0.036 0.000 0.898 216 Q HN 0.587 nan 8.270 nan 0.000 0.424 220 Q N -0.595 119.223 119.800 0.030 0.000 2.046 220 Q HA -0.143 4.237 4.340 0.066 0.000 0.200 220 Q C 1.092 176.995 176.000 -0.162 0.000 0.975 220 Q CA 1.552 57.311 55.803 -0.073 0.000 0.836 220 Q CB -0.015 28.667 28.738 -0.092 0.000 0.896 220 Q HN 0.468 nan 8.270 nan 0.000 0.428 221 Y N 0.053 120.382 120.300 0.048 0.000 2.436 221 Y HA 0.188 4.779 4.550 0.067 0.000 0.288 221 Y C 0.258 176.180 175.900 0.037 0.000 1.112 221 Y CA 0.309 58.449 58.100 0.067 0.000 1.220 221 Y CB 0.543 39.047 38.460 0.074 0.000 1.073 221 Y HN -0.045 nan 8.280 nan 0.000 0.552 222 K N 1.753 122.237 120.400 0.140 0.000 3.490 222 K HA -0.238 4.121 4.320 0.066 0.000 0.273 222 K C -1.114 175.539 176.600 0.089 0.000 0.916 222 K CA 0.855 57.191 56.287 0.081 0.000 0.718 222 K CB -1.165 31.369 32.500 0.057 0.000 1.477 222 K HN 0.208 nan 8.250 nan 0.000 0.452 223 D N 0.164 120.606 120.400 0.070 0.000 2.481 223 D HA 0.196 4.875 4.640 0.066 0.000 0.246 223 D C -1.544 174.763 176.300 0.012 0.000 1.109 223 D CA -2.400 51.641 54.000 0.069 0.000 0.845 223 D CB 1.516 42.384 40.800 0.114 0.000 1.160 223 D HN -0.124 nan 8.370 nan 0.000 0.534 224 P HA -0.063 nan 4.420 nan 0.000 0.226 224 P C 0.421 177.748 177.300 0.045 0.000 1.146 224 P CA 0.579 63.702 63.100 0.038 0.000 0.773 224 P CB 0.521 32.255 31.700 0.056 0.000 0.772 225 D N -0.392 120.067 120.400 0.098 0.000 2.347 225 D HA 0.033 4.713 4.640 0.066 0.000 0.215 225 D C 0.990 177.337 176.300 0.078 0.000 0.976 225 D CA 0.269 54.370 54.000 0.169 0.000 0.884 225 D CB -0.220 40.826 40.800 0.410 0.000 0.915 225 D HN 0.275 nan 8.370 nan 0.000 0.526 226 I N 1.591 122.087 120.570 -0.123 0.000 2.598 226 I HA -0.074 4.136 4.170 0.066 0.000 0.284 226 I C 0.672 176.750 176.117 -0.065 0.000 1.140 226 I CA -0.171 61.001 61.300 -0.213 0.000 1.420 226 I CB 0.508 38.265 38.000 -0.405 0.000 1.387 226 I HN -0.272 nan 8.210 nan 0.000 0.553 227 D N 6.140 126.532 120.400 -0.014 0.000 2.359 227 D HA 0.186 4.866 4.640 0.066 0.000 0.250 227 D C 0.799 177.094 176.300 -0.008 0.000 1.264 227 D CA 0.030 54.031 54.000 0.002 0.000 0.911 227 D CB 1.300 42.117 40.800 0.028 0.000 1.056 227 D HN 0.631 nan 8.370 nan 0.000 0.499 228 A N 2.813 125.624 122.820 -0.014 0.000 2.067 228 A HA -0.105 4.254 4.320 0.066 0.000 0.217 228 A C 2.077 179.658 177.584 -0.005 0.000 1.156 228 A CA 1.169 53.199 52.037 -0.012 0.000 0.683 228 A CB -0.261 18.732 19.000 -0.012 0.000 0.808 228 A HN 0.561 nan 8.150 nan 0.000 0.455 229 S N -0.458 115.241 115.700 -0.001 0.000 2.474 229 S HA 0.036 4.546 4.470 0.066 0.000 0.235 229 S C 0.945 175.546 174.600 0.002 0.000 0.997 229 S CA 0.539 58.740 58.200 0.001 0.000 0.949 229 S CB -0.966 62.235 63.200 0.002 0.000 0.766 229 S HN 0.175 nan 8.310 nan 0.000 0.517 232 S N 0.000 115.695 115.700 -0.008 0.000 2.498 232 S HA 0.000 4.509 4.470 0.066 0.000 0.327 232 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 232 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 232 S HN 0.000 nan 8.310 nan 0.000 0.517