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 1yf0_1_E DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFIHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.633 174.600 0.055 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.235 63.200 0.059 0.000 0.593 2 L N 0.689 121.968 121.223 0.092 0.000 2.552 2 L HA 0.380 4.720 4.340 0.000 0.000 0.227 2 L C 1.049 177.989 176.870 0.116 0.000 1.146 2 L CA 0.700 55.592 54.840 0.088 0.000 0.858 2 L CB -1.652 40.476 42.059 0.115 0.000 0.969 2 L HN 0.745 nan 8.230 nan 0.000 0.451 3 I N 1.607 122.254 120.570 0.127 0.000 2.906 3 I HA -0.154 4.016 4.170 0.000 0.000 0.302 3 I C 1.404 177.574 176.117 0.088 0.000 1.220 3 I CA 0.691 62.065 61.300 0.122 0.000 1.441 3 I CB -0.503 37.552 38.000 0.093 0.000 1.336 3 I HN 0.526 nan 8.210 nan 0.000 0.565 4 N N 3.284 122.042 118.700 0.096 0.000 2.780 4 N HA -0.199 4.541 4.740 0.000 0.000 0.248 4 N C -0.656 174.877 175.510 0.038 0.000 1.102 4 N CA 0.692 53.782 53.050 0.067 0.000 0.697 4 N CB -0.749 37.772 38.487 0.057 0.000 1.028 4 N HN 0.950 nan 8.380 nan 0.000 0.554 5 T N -2.376 112.197 114.554 0.030 0.000 2.916 5 T HA 0.478 4.828 4.350 0.000 0.000 0.292 5 T C -0.336 174.348 174.700 -0.028 0.000 1.064 5 T CA -0.936 61.159 62.100 -0.009 0.000 1.011 5 T CB 2.312 71.162 68.868 -0.031 0.000 1.152 5 T HN 0.316 nan 8.240 nan 0.000 0.510 6 K N 1.877 122.245 120.400 -0.053 0.000 2.201 6 K HA 0.492 4.812 4.320 0.000 0.000 0.278 6 K C 0.687 177.210 176.600 -0.129 0.000 1.027 6 K CA -1.112 55.136 56.287 -0.066 0.000 0.909 6 K CB 0.309 32.777 32.500 -0.054 0.000 1.062 6 K HN 0.706 nan 8.250 nan 0.000 0.465 7 I N 0.542 121.022 120.570 -0.149 0.000 2.872 7 I HA 0.027 4.197 4.170 0.000 0.000 0.291 7 I C -0.458 175.531 176.117 -0.214 0.000 1.216 7 I CA -0.181 60.941 61.300 -0.298 0.000 1.424 7 I CB 0.406 38.259 38.000 -0.246 0.000 1.351 7 I HN 0.452 nan 8.210 nan 0.000 0.592 8 K N 5.703 125.931 120.400 -0.287 0.000 2.154 8 K HA 0.408 4.728 4.320 0.000 0.000 0.264 8 K C -2.148 174.436 176.600 -0.026 0.000 1.008 8 K CA -1.453 54.740 56.287 -0.156 0.000 0.937 8 K CB 0.257 32.645 32.500 -0.186 0.000 1.002 8 K HN 0.544 nan 8.250 nan 0.000 0.469 9 P HA 0.003 nan 4.420 nan 0.000 0.270 9 P C -0.849 176.521 177.300 0.117 0.000 1.227 9 P CA 0.123 63.218 63.100 -0.009 0.000 0.788 9 P CB 0.251 31.913 31.700 -0.063 0.000 0.926 10 F N -2.729 117.194 119.950 -0.044 0.000 2.807 10 F HA 0.697 5.224 4.527 0.000 0.000 0.316 10 F C -1.644 174.151 175.800 -0.008 0.000 1.162 10 F CA -1.204 56.782 58.000 -0.023 0.000 0.910 10 F CB 1.691 40.687 39.000 -0.006 0.000 1.314 10 F HN 0.333 nan 8.300 nan 0.000 0.454 11 K N 2.349 122.865 120.400 0.194 0.000 2.656 11 K HA 0.571 4.891 4.320 0.000 0.000 0.253 11 K C -2.288 174.422 176.600 0.183 0.000 1.002 11 K CA -0.458 55.878 56.287 0.082 0.000 0.880 11 K CB 1.386 33.881 32.500 -0.009 0.000 1.232 11 K HN 0.916 nan 8.250 nan 0.000 0.456 12 N N 1.479 120.308 118.700 0.215 0.000 2.455 12 N HA 0.321 5.061 4.740 0.000 0.000 0.278 12 N C -1.596 173.932 175.510 0.031 0.000 1.291 12 N CA -0.811 52.319 53.050 0.134 0.000 0.780 12 N CB 1.693 40.291 38.487 0.184 0.000 1.520 12 N HN 0.388 nan 8.380 nan 0.000 0.486 13 Q N 0.580 120.318 119.800 -0.103 0.000 2.230 13 Q HA 0.792 5.132 4.340 0.000 0.000 0.248 13 Q C -0.883 175.026 176.000 -0.152 0.000 0.915 13 Q CA -0.532 55.062 55.803 -0.348 0.000 0.900 13 Q CB 1.712 29.801 28.738 -1.081 0.000 1.229 13 Q HN 0.695 nan 8.270 nan 0.000 0.439 14 A N 1.648 124.455 122.820 -0.023 0.000 2.594 14 A HA 0.724 5.044 4.320 0.000 0.000 0.291 14 A C -1.815 176.022 177.584 0.421 0.000 1.105 14 A CA -0.656 51.529 52.037 0.247 0.000 0.694 14 A CB 1.325 20.468 19.000 0.238 0.000 1.291 14 A HN 0.555 nan 8.150 nan 0.000 0.410 15 F N 1.035 121.190 119.950 0.340 0.000 2.444 15 F HA 0.714 5.241 4.527 0.000 0.000 0.342 15 F C -0.048 175.813 175.800 0.102 0.000 1.121 15 F CA -0.327 57.866 58.000 0.322 0.000 0.997 15 F CB 1.337 40.554 39.000 0.362 0.000 1.130 15 F HN 0.501 nan 8.300 nan 0.000 0.454 16 K N 5.849 125.827 120.400 -0.704 0.000 2.687 16 K HA 0.246 4.566 4.320 0.000 0.000 0.249 16 K C -0.946 175.193 176.600 -0.768 0.000 0.994 16 K CA -0.510 55.404 56.287 -0.621 0.000 0.913 16 K CB 0.419 32.778 32.500 -0.235 0.000 1.202 16 K HN 0.814 nan 8.250 nan 0.000 0.460 17 N N 2.994 121.164 118.700 -0.882 0.000 2.671 17 N HA -0.193 4.547 4.740 0.000 0.000 0.261 17 N C 0.437 175.658 175.510 -0.482 0.000 1.053 17 N CA 1.476 54.203 53.050 -0.537 0.000 0.732 17 N CB -1.072 37.245 38.487 -0.285 0.000 0.887 17 N HN 1.134 nan 8.380 nan 0.000 0.546 18 G N -0.337 108.096 108.800 -0.611 0.000 2.166 18 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 18 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 18 G C -0.091 174.674 174.900 -0.225 0.000 0.986 18 G CA 1.257 46.270 45.100 -0.144 0.000 0.683 18 G HN 0.928 nan 8.290 nan 0.000 0.527 19 E N -0.956 118.982 120.200 -0.436 0.000 2.340 19 E HA 0.704 5.054 4.350 0.000 0.000 0.273 19 E C -1.105 175.417 176.600 -0.130 0.000 0.891 19 E CA -1.466 54.771 56.400 -0.272 0.000 0.757 19 E CB 1.217 30.821 29.700 -0.161 0.000 1.231 19 E HN -0.026 nan 8.360 nan 0.000 0.439 20 F N 2.208 122.188 119.950 0.050 0.000 2.404 20 F HA 0.470 4.997 4.527 0.000 0.000 0.345 20 F C 0.486 176.301 175.800 0.025 0.000 1.110 20 F CA -1.075 56.978 58.000 0.089 0.000 1.130 20 F CB 0.731 39.803 39.000 0.119 0.000 1.129 20 F HN 0.478 nan 8.300 nan 0.000 0.500 21 I N -0.878 119.825 120.570 0.221 0.000 3.239 21 I HA 0.686 4.856 4.170 0.000 0.000 0.314 21 I C -1.188 174.969 176.117 0.067 0.000 1.126 21 I CA -1.081 60.286 61.300 0.113 0.000 0.973 21 I CB 2.523 40.574 38.000 0.085 0.000 1.252 21 I HN 0.510 nan 8.210 nan 0.000 0.463 22 E N 2.080 122.310 120.200 0.050 0.000 2.176 22 E HA 0.614 4.964 4.350 0.000 0.000 0.267 22 E C -1.810 174.823 176.600 0.055 0.000 0.893 22 E CA -0.731 55.686 56.400 0.028 0.000 0.761 22 E CB 2.234 31.936 29.700 0.004 0.000 1.133 22 E HN 0.569 nan 8.360 nan 0.000 0.409 23 V N 3.335 123.302 119.914 0.089 0.000 2.667 23 V HA 0.595 4.715 4.120 0.000 0.000 0.308 23 V C 0.254 176.334 176.094 -0.024 0.000 1.048 23 V CA -0.346 62.017 62.300 0.106 0.000 0.928 23 V CB 1.614 33.567 31.823 0.216 0.000 1.004 23 V HN 0.930 nan 8.190 nan 0.000 0.444 24 T N -0.806 113.574 114.554 -0.289 0.000 2.787 24 T HA 0.329 4.679 4.350 0.000 0.000 0.297 24 T C 0.774 174.888 174.700 -0.977 0.000 1.221 24 T CA -0.069 61.540 62.100 -0.817 0.000 1.006 24 T CB 1.897 70.519 68.868 -0.409 0.000 1.328 24 T HN 0.702 nan 8.240 nan 0.000 0.509 25 E N 0.942 120.492 120.200 -1.083 0.000 2.160 25 E HA -0.219 4.131 4.350 0.000 0.000 0.195 25 E C 1.418 177.909 176.600 -0.183 0.000 0.991 25 E CA 1.288 57.416 56.400 -0.452 0.000 0.810 25 E CB -0.400 29.150 29.700 -0.250 0.000 0.742 25 E HN 0.580 nan 8.360 nan 0.000 0.466 26 K N 1.239 121.519 120.400 -0.199 0.000 2.074 26 K HA -0.165 4.155 4.320 0.000 0.000 0.209 26 K C 1.514 178.098 176.600 -0.027 0.000 1.048 26 K CA 1.951 58.182 56.287 -0.092 0.000 0.926 26 K CB -0.432 32.013 32.500 -0.092 0.000 0.713 26 K HN 0.190 nan 8.250 nan 0.000 0.444 27 D N -1.350 119.041 120.400 -0.015 0.000 2.378 27 D HA -0.079 4.561 4.640 0.000 0.000 0.222 27 D C 1.279 177.671 176.300 0.154 0.000 0.980 27 D CA 1.337 55.386 54.000 0.082 0.000 0.907 27 D CB 0.022 40.899 40.800 0.129 0.000 0.899 27 D HN 0.453 nan 8.370 nan 0.000 0.527 28 T N -3.189 111.446 114.554 0.134 0.000 2.990 28 T HA 0.100 4.450 4.350 0.000 0.000 0.250 28 T C 0.733 175.496 174.700 0.106 0.000 1.041 28 T CA -0.405 61.811 62.100 0.193 0.000 1.010 28 T CB 0.027 69.069 68.868 0.291 0.000 1.003 28 T HN -0.058 nan 8.240 nan 0.000 0.499 29 E N 1.628 121.860 120.200 0.054 0.000 2.452 29 E HA 0.375 4.725 4.350 0.000 0.000 0.261 29 E C 0.876 177.481 176.600 0.009 0.000 0.987 29 E CA 0.553 56.962 56.400 0.014 0.000 0.926 29 E CB -0.004 29.695 29.700 -0.002 0.000 0.934 29 E HN 0.577 nan 8.360 nan 0.000 0.452 30 G N 3.435 112.221 108.800 -0.025 0.000 2.372 30 G HA2 -0.287 3.673 3.960 0.000 0.000 0.297 30 G HA3 -0.287 3.673 3.960 0.000 0.000 0.297 30 G C -0.264 174.633 174.900 -0.004 0.000 1.005 30 G CA 0.242 45.326 45.100 -0.028 0.000 1.173 30 G HN 0.314 nan 8.290 nan 0.000 0.511 31 R N -1.719 118.760 120.500 -0.035 0.000 2.644 31 R HA 0.199 4.539 4.340 0.000 0.000 0.257 31 R C -1.267 175.038 176.300 0.009 0.000 1.082 31 R CA -0.959 55.169 56.100 0.046 0.000 0.927 31 R CB 0.572 30.939 30.300 0.111 0.000 1.258 31 R HN 0.193 nan 8.270 nan 0.000 0.459 32 W N 1.909 123.272 121.300 0.104 0.000 2.345 32 W HA 0.347 5.007 4.660 0.000 0.000 0.308 32 W C 0.233 176.835 176.519 0.138 0.000 1.273 32 W CA 0.266 57.683 57.345 0.120 0.000 1.243 32 W CB 1.165 30.678 29.460 0.087 0.000 1.260 32 W HN 0.241 nan 8.180 nan 0.000 0.509 33 S N 2.002 117.931 115.700 0.380 0.000 2.532 33 S HA 0.677 5.147 4.470 0.000 0.000 0.301 33 S C -0.909 173.906 174.600 0.359 0.000 1.083 33 S CA -0.886 57.524 58.200 0.351 0.000 1.025 33 S CB 1.892 65.370 63.200 0.463 0.000 1.056 33 S HN 0.135 nan 8.310 nan 0.000 0.494 34 V N 3.167 123.191 119.914 0.184 0.000 2.407 34 V HA 0.454 4.574 4.120 0.000 0.000 0.291 34 V C -1.416 174.723 176.094 0.074 0.000 1.018 34 V CA -0.525 61.893 62.300 0.196 0.000 0.842 34 V CB 0.790 32.669 31.823 0.094 0.000 0.996 34 V HN 0.809 nan 8.190 nan 0.000 0.426 35 F N 5.195 125.255 119.950 0.183 0.000 2.385 35 F HA 0.484 5.011 4.527 0.000 0.000 0.360 35 F C -0.218 175.622 175.800 0.068 0.000 1.122 35 F CA -0.539 57.466 58.000 0.010 0.000 1.090 35 F CB 1.198 40.037 39.000 -0.268 0.000 1.150 35 F HN 0.419 nan 8.300 nan 0.000 0.472 36 F N 5.325 125.235 119.950 -0.067 0.000 2.308 36 F HA 0.489 5.016 4.527 0.000 0.000 0.370 36 F C -1.035 174.776 175.800 0.017 0.000 1.100 36 F CA -1.075 56.935 58.000 0.017 0.000 1.108 36 F CB 0.102 39.074 39.000 -0.046 0.000 1.293 36 F HN 0.183 nan 8.300 nan 0.000 0.478 37 F N 5.989 125.899 119.950 -0.068 0.000 2.394 37 F HA 0.402 4.929 4.527 0.000 0.000 0.340 37 F C -0.402 175.385 175.800 -0.023 0.000 1.105 37 F CA -0.461 57.530 58.000 -0.014 0.000 1.124 37 F CB 0.727 39.710 39.000 -0.028 0.000 1.145 37 F HN 0.420 nan 8.300 nan 0.000 0.505 38 Y N 1.732 122.131 120.300 0.164 0.000 2.562 38 Y HA 0.560 5.110 4.550 0.000 0.000 0.345 38 Y C -2.727 173.263 175.900 0.149 0.000 1.045 38 Y CA -2.865 55.313 58.100 0.130 0.000 1.028 38 Y CB 0.920 39.511 38.460 0.218 0.000 1.297 38 Y HN 0.222 nan 8.280 nan 0.000 0.463 39 P HA 0.064 nan 4.420 nan 0.000 0.213 39 P C -0.486 176.820 177.300 0.010 0.000 1.170 39 P CA 2.438 65.574 63.100 0.060 0.000 0.893 39 P CB 0.214 31.968 31.700 0.090 0.000 0.784 40 A N -1.692 121.208 122.820 0.132 0.000 2.594 40 A HA 0.442 4.762 4.320 0.000 0.000 0.296 40 A C -1.472 176.096 177.584 -0.027 0.000 1.061 40 A CA -0.630 51.431 52.037 0.040 0.000 0.689 40 A CB 0.512 19.499 19.000 -0.022 0.000 1.280 40 A HN -0.164 nan 8.150 nan 0.000 0.406 41 D N -0.094 120.165 120.400 -0.235 0.000 2.358 41 D HA 0.535 5.175 4.640 0.000 0.000 0.244 41 D C 0.342 176.164 176.300 -0.797 0.000 1.163 41 D CA 0.244 53.590 54.000 -1.090 0.000 0.945 41 D CB -0.115 40.316 40.800 -0.615 0.000 1.152 41 D HN 0.511 nan 8.370 nan 0.000 0.451 42 F N -1.556 117.587 119.950 -1.345 0.000 3.079 42 F HA -0.278 4.249 4.527 0.000 0.000 0.274 42 F C 1.103 176.849 175.800 -0.091 0.000 0.940 42 F CA 0.593 58.368 58.000 -0.376 0.000 0.932 42 F CB -2.227 36.646 39.000 -0.211 0.000 0.891 42 F HN 0.167 nan 8.300 nan 0.000 0.722 43 T N -2.936 111.642 114.554 0.040 0.000 2.833 43 T HA 0.380 4.730 4.350 0.000 0.000 0.292 43 T C 0.805 175.723 174.700 0.364 0.000 1.031 43 T CA -0.474 61.657 62.100 0.052 0.000 0.937 43 T CB 0.692 69.588 68.868 0.047 0.000 1.256 43 T HN -0.039 nan 8.240 nan 0.000 0.551 44 F N -0.598 119.422 119.950 0.117 0.000 2.721 44 F HA 0.373 4.900 4.527 0.000 0.000 0.301 44 F C 1.068 176.934 175.800 0.110 0.000 1.096 44 F CA -1.343 56.724 58.000 0.112 0.000 1.308 44 F CB -0.693 38.358 39.000 0.084 0.000 1.086 44 F HN 0.294 nan 8.300 nan 0.000 0.587 45 V N 0.515 120.602 119.914 0.289 0.000 3.003 45 V HA 0.111 4.231 4.120 0.000 0.000 0.305 45 V C 0.053 176.268 176.094 0.202 0.000 1.078 45 V CA -0.792 61.633 62.300 0.208 0.000 1.083 45 V CB 1.181 33.106 31.823 0.170 0.000 1.039 45 V HN 0.226 nan 8.190 nan 0.000 0.481 46 C N 6.815 126.203 119.300 0.146 0.000 2.627 46 C HA 0.285 4.745 4.460 0.000 0.000 0.404 46 C C -1.145 173.909 174.990 0.106 0.000 1.340 46 C CA -0.591 58.494 59.018 0.111 0.000 1.758 46 C CB -0.249 27.534 27.740 0.072 0.000 2.501 46 C HN 0.826 nan 8.230 nan 0.000 0.588 47 P HA -0.004 nan 4.420 nan 0.000 0.259 47 P C 1.276 178.556 177.300 -0.032 0.000 1.307 47 P CA 0.746 63.850 63.100 0.007 0.000 0.768 47 P CB -0.204 31.392 31.700 -0.174 0.000 1.199 48 T N -0.311 114.251 114.554 0.012 0.000 2.624 48 T HA -0.250 4.100 4.350 0.000 0.000 0.268 48 T C 1.554 176.260 174.700 0.009 0.000 1.041 48 T CA 1.555 63.659 62.100 0.007 0.000 1.159 48 T CB -0.538 68.350 68.868 0.034 0.000 0.863 48 T HN 0.391 nan 8.240 nan 0.000 0.434 49 E N 0.640 120.883 120.200 0.072 0.000 2.070 49 E HA -0.139 4.211 4.350 0.000 0.000 0.197 49 E C 2.292 178.836 176.600 -0.093 0.000 1.004 49 E CA 1.179 57.656 56.400 0.127 0.000 0.805 49 E CB -0.392 29.544 29.700 0.393 0.000 0.744 49 E HN 0.430 nan 8.360 nan 0.000 0.451 50 L N -0.012 121.146 121.223 -0.108 0.000 2.027 50 L HA -0.108 4.232 4.340 0.000 0.000 0.206 50 L C 2.598 179.362 176.870 -0.178 0.000 1.074 50 L CA 1.270 55.961 54.840 -0.248 0.000 0.745 50 L CB -0.584 41.339 42.059 -0.227 0.000 0.898 50 L HN 0.233 nan 8.230 nan 0.000 0.433 51 G N -0.944 107.767 108.800 -0.149 0.000 2.422 51 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 51 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 51 G C 1.253 176.120 174.900 -0.054 0.000 1.140 51 G CA 0.728 45.757 45.100 -0.119 0.000 0.775 51 G HN 0.288 nan 8.290 nan 0.000 0.545 52 D N 0.112 120.485 120.400 -0.045 0.000 2.178 52 D HA -0.075 4.565 4.640 0.000 0.000 0.202 52 D C 2.588 178.908 176.300 0.033 0.000 0.974 52 D CA 0.488 54.498 54.000 0.016 0.000 0.841 52 D CB -0.018 40.781 40.800 -0.002 0.000 0.953 52 D HN 0.180 nan 8.370 nan 0.000 0.478 53 V N 0.618 120.473 119.914 -0.097 0.000 2.407 53 V HA -0.103 4.017 4.120 0.000 0.000 0.245 53 V C 2.610 178.773 176.094 0.114 0.000 1.041 53 V CA 1.388 63.617 62.300 -0.118 0.000 1.040 53 V CB -0.744 30.816 31.823 -0.439 0.000 0.671 53 V HN 0.241 nan 8.190 nan 0.000 0.455 54 A N 0.371 123.264 122.820 0.121 0.000 1.917 54 A HA -0.308 4.012 4.320 0.000 0.000 0.219 54 A C 1.956 179.624 177.584 0.139 0.000 1.182 54 A CA 2.315 54.413 52.037 0.103 0.000 0.633 54 A CB -0.693 18.253 19.000 -0.090 0.000 0.819 54 A HN 0.568 nan 8.150 nan 0.000 0.448 55 D N -0.389 120.082 120.400 0.119 0.000 2.095 55 D HA -0.158 4.482 4.640 0.000 0.000 0.192 55 D C 1.468 177.824 176.300 0.094 0.000 0.990 55 D CA 1.809 55.856 54.000 0.078 0.000 0.836 55 D CB -0.894 39.929 40.800 0.038 0.000 0.979 55 D HN 0.663 nan 8.370 nan 0.000 0.447 56 H N -0.858 118.234 119.070 0.037 0.000 2.570 56 H HA -0.061 4.495 4.556 0.000 0.000 0.280 56 H C 1.315 176.676 175.328 0.055 0.000 1.038 56 H CA 0.137 56.200 56.048 0.025 0.000 1.186 56 H CB -0.521 29.242 29.762 0.001 0.000 1.339 56 H HN 0.232 nan 8.280 nan 0.000 0.615 57 Y N 1.601 121.954 120.300 0.088 0.000 2.165 57 Y HA -0.240 4.311 4.550 0.000 0.000 0.286 57 Y C 1.952 177.866 175.900 0.022 0.000 1.155 57 Y CA 1.673 59.810 58.100 0.062 0.000 1.164 57 Y CB -0.004 38.513 38.460 0.095 0.000 0.978 57 Y HN 0.272 nan 8.280 nan 0.000 0.513 58 E N -0.132 120.015 120.200 -0.089 0.000 2.023 58 E HA -0.313 4.037 4.350 0.000 0.000 0.196 58 E C 2.176 178.665 176.600 -0.185 0.000 1.003 58 E CA 1.543 57.836 56.400 -0.180 0.000 0.809 58 E CB -0.322 29.334 29.700 -0.073 0.000 0.755 58 E HN 0.624 nan 8.360 nan 0.000 0.449 59 E N 1.037 121.174 120.200 -0.104 0.000 2.070 59 E HA -0.242 4.108 4.350 0.000 0.000 0.197 59 E C 2.214 178.752 176.600 -0.104 0.000 1.004 59 E CA 1.226 57.577 56.400 -0.081 0.000 0.805 59 E CB -0.148 29.530 29.700 -0.036 0.000 0.744 59 E HN 0.166 nan 8.360 nan 0.000 0.451 60 L N 0.287 121.443 121.223 -0.113 0.000 1.971 60 L HA -0.262 4.078 4.340 0.000 0.000 0.215 60 L C 2.910 179.675 176.870 -0.175 0.000 1.072 60 L CA 1.732 56.499 54.840 -0.121 0.000 0.758 60 L CB -0.633 41.370 42.059 -0.092 0.000 0.889 60 L HN 0.246 nan 8.230 nan 0.000 0.433 61 Q N 0.405 120.005 119.800 -0.333 0.000 2.248 61 Q HA -0.261 4.079 4.340 0.000 0.000 0.208 61 Q C 2.060 177.968 176.000 -0.153 0.000 0.984 61 Q CA 1.799 57.422 55.803 -0.299 0.000 0.875 61 Q CB -0.155 28.305 28.738 -0.463 0.000 0.910 61 Q HN 0.341 nan 8.270 nan 0.000 0.433 62 K N -0.779 119.540 120.400 -0.134 0.000 2.031 62 K HA -0.101 4.219 4.320 0.000 0.000 0.205 62 K C 1.217 177.785 176.600 -0.053 0.000 1.049 62 K CA 0.999 57.238 56.287 -0.081 0.000 0.939 62 K CB -0.045 32.410 32.500 -0.075 0.000 0.717 62 K HN 0.209 nan 8.250 nan 0.000 0.438 63 L N 1.007 122.192 121.223 -0.063 0.000 2.633 63 L HA 0.066 4.406 4.340 0.000 0.000 0.235 63 L C 1.043 177.901 176.870 -0.020 0.000 1.163 63 L CA 1.457 56.260 54.840 -0.062 0.000 0.859 63 L CB -0.511 41.485 42.059 -0.105 0.000 0.973 63 L HN 0.575 nan 8.230 nan 0.000 0.451 64 G N -1.075 107.732 108.800 0.011 0.000 2.182 64 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 64 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 64 G C 0.086 175.077 174.900 0.152 0.000 1.042 64 G CA 0.149 45.301 45.100 0.086 0.000 0.775 64 G HN 0.152 nan 8.290 nan 0.000 0.501 65 V N -0.019 119.939 119.914 0.074 0.000 2.850 65 V HA 0.723 4.843 4.120 0.000 0.000 0.315 65 V C -0.215 175.893 176.094 0.024 0.000 1.064 65 V CA -0.867 61.499 62.300 0.110 0.000 0.979 65 V CB 1.979 33.837 31.823 0.058 0.000 1.039 65 V HN 0.265 nan 8.190 nan 0.000 0.452 66 D N 1.072 121.481 120.400 0.015 0.000 2.619 66 D HA 0.582 5.222 4.640 0.000 0.000 0.241 66 D C -1.137 174.976 176.300 -0.312 0.000 1.087 66 D CA -0.181 53.726 54.000 -0.155 0.000 0.851 66 D CB 2.615 43.279 40.800 -0.227 0.000 1.474 66 D HN 0.225 nan 8.370 nan 0.000 0.478 67 V N 2.290 121.963 119.914 -0.402 0.000 2.495 67 V HA 0.383 4.503 4.120 0.000 0.000 0.298 67 V C -1.139 174.485 176.094 -0.783 0.000 1.031 67 V CA -0.632 61.342 62.300 -0.543 0.000 0.871 67 V CB 1.088 32.553 31.823 -0.597 0.000 0.988 67 V HN 0.422 nan 8.190 nan 0.000 0.432 68 Y N 2.359 122.405 120.300 -0.423 0.000 2.327 68 Y HA 0.473 5.023 4.550 0.000 0.000 0.325 68 Y C 0.586 176.325 175.900 -0.269 0.000 0.999 68 Y CA -0.694 57.197 58.100 -0.348 0.000 1.195 68 Y CB 1.954 40.080 38.460 -0.556 0.000 1.132 68 Y HN 0.657 nan 8.280 nan 0.000 0.455 69 S N 1.847 117.571 115.700 0.040 0.000 2.562 69 S HA 0.803 5.273 4.470 0.000 0.000 0.275 69 S C -0.599 174.082 174.600 0.134 0.000 1.281 69 S CA -0.594 57.727 58.200 0.202 0.000 1.045 69 S CB 1.511 64.946 63.200 0.392 0.000 0.962 69 S HN 0.339 nan 8.310 nan 0.000 0.503 70 V N 1.769 121.687 119.914 0.006 0.000 2.686 70 V HA 0.806 4.926 4.120 0.000 0.000 0.306 70 V C -0.200 175.755 176.094 -0.231 0.000 1.065 70 V CA -0.567 61.632 62.300 -0.169 0.000 0.894 70 V CB 1.685 33.139 31.823 -0.616 0.000 1.004 70 V HN 1.064 nan 8.190 nan 0.000 0.424 71 S N 1.703 117.327 115.700 -0.126 0.000 2.588 71 S HA 0.479 4.949 4.470 0.000 0.000 0.275 71 S C 0.763 175.369 174.600 0.010 0.000 1.130 71 S CA 0.245 58.288 58.200 -0.262 0.000 0.855 71 S CB 2.222 65.132 63.200 -0.485 0.000 1.116 71 S HN 1.056 nan 8.310 nan 0.000 0.472 72 T N -0.103 114.442 114.554 -0.014 0.000 3.215 72 T HA 0.178 4.528 4.350 0.000 0.000 0.254 72 T C 0.102 174.805 174.700 0.005 0.000 1.149 72 T CA 0.082 62.195 62.100 0.022 0.000 1.042 72 T CB -0.550 68.325 68.868 0.012 0.000 0.966 72 T HN 0.514 nan 8.240 nan 0.000 0.534 73 D N 3.204 123.598 120.400 -0.010 0.000 2.313 73 D HA 0.220 4.860 4.640 0.000 0.000 0.247 73 D C 0.870 177.085 176.300 -0.142 0.000 1.094 73 D CA 0.083 54.040 54.000 -0.072 0.000 0.925 73 D CB 1.495 42.246 40.800 -0.081 0.000 1.188 73 D HN 0.452 nan 8.370 nan 0.000 0.430 74 T N -1.346 113.149 114.554 -0.098 0.000 2.766 74 T HA -0.026 4.324 4.350 0.000 0.000 0.295 74 T C 1.559 176.174 174.700 -0.142 0.000 1.024 74 T CA -0.309 61.797 62.100 0.010 0.000 1.018 74 T CB 0.529 69.468 68.868 0.118 0.000 1.002 74 T HN 0.463 nan 8.240 nan 0.000 0.532 75 H N 0.003 118.997 119.070 -0.127 0.000 2.495 75 H HA 0.005 4.561 4.556 0.000 0.000 0.287 75 H C 1.536 176.808 175.328 -0.094 0.000 1.033 75 H CA 0.757 56.733 56.048 -0.121 0.000 1.307 75 H CB -0.837 28.839 29.762 -0.143 0.000 1.401 75 H HN 0.608 nan 8.280 nan 0.000 0.555 76 F N 1.417 121.003 119.950 -0.606 0.000 2.171 76 F HA -0.111 4.416 4.527 0.000 0.000 0.300 76 F C 2.464 178.226 175.800 -0.062 0.000 1.090 76 F CA 0.648 58.466 58.000 -0.303 0.000 1.293 76 F CB -0.127 38.695 39.000 -0.297 0.000 1.013 76 F HN 0.112 nan 8.300 nan 0.000 0.486 77 I N -0.730 119.898 120.570 0.097 0.000 2.439 77 I HA -0.228 3.942 4.170 0.000 0.000 0.251 77 I C 2.331 178.626 176.117 0.297 0.000 1.139 77 I CA 1.350 62.749 61.300 0.164 0.000 1.438 77 I CB -1.465 36.571 38.000 0.061 0.000 1.085 77 I HN 0.195 nan 8.210 nan 0.000 0.427 78 H N 1.298 120.504 119.070 0.226 0.000 2.357 78 H HA -0.137 4.419 4.556 0.000 0.000 0.301 78 H C 2.182 177.436 175.328 -0.124 0.000 1.082 78 H CA 1.560 57.744 56.048 0.227 0.000 1.342 78 H CB -0.272 29.682 29.762 0.319 0.000 1.389 78 H HN 0.370 nan 8.280 nan 0.000 0.511 79 K N 1.020 121.217 120.400 -0.337 0.000 2.057 79 K HA -0.088 4.232 4.320 0.000 0.000 0.207 79 K C 2.339 178.758 176.600 -0.303 0.000 1.049 79 K CA 1.345 56.970 56.287 -1.103 0.000 0.931 79 K CB -0.114 32.014 32.500 -0.619 0.000 0.714 79 K HN 0.145 nan 8.250 nan 0.000 0.440 80 A N 0.670 123.531 122.820 0.069 0.000 1.877 80 A HA -0.172 4.148 4.320 0.000 0.000 0.216 80 A C 1.909 179.754 177.584 0.434 0.000 1.186 80 A CA 1.348 53.554 52.037 0.281 0.000 0.620 80 A CB -1.208 18.020 19.000 0.380 0.000 0.822 80 A HN 0.729 nan 8.150 nan 0.000 0.443 81 W N 0.189 121.581 121.300 0.153 0.000 2.611 81 W HA -0.087 4.573 4.660 0.000 0.000 0.251 81 W C 1.493 177.935 176.519 -0.127 0.000 1.265 81 W CA 1.200 58.363 57.345 -0.304 0.000 1.295 81 W CB -0.481 28.679 29.460 -0.500 0.000 1.129 81 W HN 0.626 nan 8.180 nan 0.000 0.630 82 H N -1.278 117.770 119.070 -0.036 0.000 2.538 82 H HA 0.211 4.767 4.556 0.000 0.000 0.286 82 H C 1.183 176.476 175.328 -0.059 0.000 1.035 82 H CA 1.117 57.100 56.048 -0.107 0.000 1.169 82 H CB 0.220 29.975 29.762 -0.012 0.000 1.417 82 H HN -0.112 nan 8.280 nan 0.000 0.567 83 S N -2.020 113.652 115.700 -0.046 0.000 2.651 83 S HA 0.001 4.471 4.470 0.000 0.000 0.259 83 S C 1.222 175.815 174.600 -0.012 0.000 1.073 83 S CA 0.265 58.444 58.200 -0.035 0.000 1.090 83 S CB 0.636 63.869 63.200 0.054 0.000 1.042 83 S HN 0.434 nan 8.310 nan 0.000 0.581 84 S N 0.713 116.432 115.700 0.032 0.000 2.593 84 S HA 0.409 4.879 4.470 0.000 0.000 0.236 84 S C 0.177 174.757 174.600 -0.033 0.000 0.991 84 S CA -0.375 57.872 58.200 0.078 0.000 0.963 84 S CB 0.503 63.882 63.200 0.298 0.000 0.865 84 S HN 0.138 nan 8.310 nan 0.000 0.488 85 S N 0.565 116.146 115.700 -0.199 0.000 2.672 85 S HA 0.383 4.854 4.470 0.000 0.000 0.291 85 S C 0.544 174.958 174.600 -0.309 0.000 1.145 85 S CA -0.498 57.521 58.200 -0.301 0.000 1.013 85 S CB 1.385 64.213 63.200 -0.620 0.000 1.017 85 S HN 0.148 nan 8.310 nan 0.000 0.487 86 E N 2.839 122.906 120.200 -0.221 0.000 2.038 86 E HA -0.105 4.245 4.350 0.000 0.000 0.195 86 E C 1.661 178.117 176.600 -0.240 0.000 1.000 86 E CA 2.016 58.297 56.400 -0.200 0.000 0.803 86 E CB -0.493 29.126 29.700 -0.135 0.000 0.750 86 E HN 0.835 nan 8.360 nan 0.000 0.448 87 T N 1.514 115.918 114.554 -0.250 0.000 2.652 87 T HA -0.177 4.173 4.350 0.000 0.000 0.267 87 T C 2.035 176.533 174.700 -0.336 0.000 1.039 87 T CA 1.440 63.384 62.100 -0.259 0.000 1.153 87 T CB -0.309 68.409 68.868 -0.250 0.000 0.863 87 T HN 0.034 nan 8.240 nan 0.000 0.428 88 I N 1.866 122.140 120.570 -0.493 0.000 2.454 88 I HA -0.063 4.107 4.170 0.000 0.000 0.254 88 I C 2.631 178.580 176.117 -0.279 0.000 1.156 88 I CA 0.556 61.552 61.300 -0.506 0.000 1.433 88 I CB -0.788 36.684 38.000 -0.881 0.000 1.082 88 I HN 0.212 nan 8.210 nan 0.000 0.432 89 A N -0.090 122.457 122.820 -0.454 0.000 2.121 89 A HA -0.153 4.167 4.320 0.000 0.000 0.218 89 A C 2.172 179.596 177.584 -0.265 0.000 1.154 89 A CA 1.129 52.748 52.037 -0.697 0.000 0.679 89 A CB -0.508 18.174 19.000 -0.530 0.000 0.795 89 A HN 0.402 nan 8.150 nan 0.000 0.458 90 K N -0.749 119.532 120.400 -0.199 0.000 2.418 90 K HA 0.098 4.418 4.320 0.000 0.000 0.195 90 K C -0.552 175.926 176.600 -0.203 0.000 1.035 90 K CA -0.004 56.191 56.287 -0.154 0.000 1.003 90 K CB -0.024 32.386 32.500 -0.149 0.000 0.793 90 K HN 0.363 nan 8.250 nan 0.000 0.494 91 I N 2.173 122.588 120.570 -0.259 0.000 2.494 91 I HA -0.056 4.114 4.170 0.000 0.000 0.289 91 I C 0.918 176.653 176.117 -0.637 0.000 1.106 91 I CA 0.623 61.516 61.300 -0.678 0.000 1.369 91 I CB 0.870 38.390 38.000 -0.800 0.000 1.410 91 I HN -0.164 nan 8.210 nan 0.000 0.523 92 K N 5.299 125.228 120.400 -0.786 0.000 2.361 92 K HA 0.113 4.433 4.320 0.000 0.000 0.194 92 K C -0.228 175.971 176.600 -0.669 0.000 1.032 92 K CA 0.162 56.117 56.287 -0.554 0.000 1.048 92 K CB 0.012 32.361 32.500 -0.251 0.000 0.842 92 K HN 0.554 nan 8.250 nan 0.000 0.526 93 Y N -0.953 118.861 120.300 -0.809 0.000 2.340 93 Y HA 0.649 5.199 4.550 0.000 0.000 0.327 93 Y C 0.317 176.019 175.900 -0.331 0.000 1.321 93 Y CA -2.555 55.172 58.100 -0.622 0.000 1.433 93 Y CB 0.002 38.034 38.460 -0.713 0.000 1.373 93 Y HN -0.156 nan 8.280 nan 0.000 0.538 94 A N 2.177 125.041 122.820 0.073 0.000 2.450 94 A HA 0.448 4.768 4.320 0.000 0.000 0.255 94 A C -0.401 177.331 177.584 0.247 0.000 1.096 94 A CA -0.550 51.562 52.037 0.125 0.000 0.778 94 A CB -0.544 18.585 19.000 0.214 0.000 1.031 94 A HN 0.786 nan 8.150 nan 0.000 0.494 95 M N 3.943 123.681 119.600 0.230 0.000 2.055 95 M HA 0.319 4.799 4.480 0.000 0.000 0.346 95 M C -0.814 175.693 176.300 0.345 0.000 1.074 95 M CA 0.181 55.618 55.300 0.229 0.000 1.009 95 M CB 0.619 33.324 32.600 0.174 0.000 1.423 95 M HN 0.541 nan 8.290 nan 0.000 0.410 96 I N 2.073 122.816 120.570 0.288 0.000 2.474 96 I HA 0.323 4.493 4.170 0.000 0.000 0.287 96 I C 0.948 177.328 176.117 0.437 0.000 1.048 96 I CA -0.282 61.204 61.300 0.310 0.000 1.383 96 I CB 1.153 39.254 38.000 0.168 0.000 1.412 96 I HN 0.659 nan 8.210 nan 0.000 0.531 97 G N 3.034 112.048 108.800 0.357 0.000 2.332 97 G HA2 0.327 4.287 3.960 0.000 0.000 0.310 97 G HA3 0.327 4.287 3.960 0.000 0.000 0.310 97 G C -0.679 174.313 174.900 0.153 0.000 1.123 97 G CA -0.119 45.121 45.100 0.233 0.000 0.873 97 G HN 0.682 nan 8.290 nan 0.000 0.460 98 D N 2.266 122.740 120.400 0.124 0.000 2.938 98 D HA 0.265 4.905 4.640 0.000 0.000 0.369 98 D C -0.871 175.472 176.300 0.073 0.000 1.301 98 D CA -1.492 52.569 54.000 0.101 0.000 0.805 98 D CB 1.127 41.999 40.800 0.120 0.000 1.161 98 D HN 0.187 nan 8.370 nan 0.000 0.474 99 P HA -0.196 nan 4.420 nan 0.000 0.217 99 P C 1.328 178.648 177.300 0.033 0.000 1.148 99 P CA 1.382 64.506 63.100 0.040 0.000 0.828 99 P CB -0.091 31.636 31.700 0.045 0.000 0.783 100 T N -5.093 109.485 114.554 0.041 0.000 3.055 100 T HA 0.216 4.566 4.350 0.000 0.000 0.265 100 T C 1.697 176.415 174.700 0.030 0.000 1.111 100 T CA 0.923 63.042 62.100 0.031 0.000 1.118 100 T CB -1.189 67.699 68.868 0.034 0.000 0.909 100 T HN 0.276 nan 8.240 nan 0.000 0.501 101 G N 0.797 109.623 108.800 0.043 0.000 2.184 101 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 101 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 101 G C 1.185 176.110 174.900 0.041 0.000 0.975 101 G CA 0.419 45.545 45.100 0.043 0.000 0.642 101 G HN 1.092 nan 8.290 nan 0.000 0.536 102 A N -0.127 122.720 122.820 0.045 0.000 1.902 102 A HA 0.224 4.544 4.320 0.000 0.000 0.217 102 A C 2.380 179.988 177.584 0.041 0.000 1.181 102 A CA 1.894 53.952 52.037 0.035 0.000 0.623 102 A CB -0.311 18.715 19.000 0.044 0.000 0.818 102 A HN 0.922 nan 8.150 nan 0.000 0.443 103 L N -0.563 120.708 121.223 0.079 0.000 2.056 103 L HA -0.156 4.184 4.340 0.000 0.000 0.207 103 L C 2.662 179.654 176.870 0.203 0.000 1.078 103 L CA 2.122 57.018 54.840 0.093 0.000 0.749 103 L CB -0.607 41.493 42.059 0.068 0.000 0.901 103 L HN 0.419 nan 8.230 nan 0.000 0.433 104 T N -0.601 114.078 114.554 0.207 0.000 2.746 104 T HA -0.202 4.148 4.350 0.000 0.000 0.267 104 T C 1.910 176.569 174.700 -0.067 0.000 1.039 104 T CA 1.233 63.374 62.100 0.069 0.000 1.142 104 T CB -0.185 68.715 68.868 0.053 0.000 0.866 104 T HN 0.354 nan 8.240 nan 0.000 0.444 105 R N 1.040 121.520 120.500 -0.033 0.000 2.092 105 R HA 0.005 4.345 4.340 0.000 0.000 0.231 105 R C 2.356 178.589 176.300 -0.112 0.000 1.119 105 R CA 1.027 57.088 56.100 -0.066 0.000 0.970 105 R CB -0.319 29.955 30.300 -0.044 0.000 0.864 105 R HN 0.333 nan 8.270 nan 0.000 0.440 106 N N 0.546 119.164 118.700 -0.138 0.000 2.137 106 N HA -0.167 4.573 4.740 0.000 0.000 0.190 106 N C 1.057 176.291 175.510 -0.461 0.000 1.017 106 N CA 1.369 54.244 53.050 -0.292 0.000 0.859 106 N CB -0.233 38.036 38.487 -0.364 0.000 1.002 106 N HN 0.153 nan 8.380 nan 0.000 0.428 107 F N 0.575 120.312 119.950 -0.355 0.000 2.732 107 F HA 0.092 4.619 4.527 0.000 0.000 0.303 107 F C 0.521 176.136 175.800 -0.310 0.000 1.110 107 F CA -0.382 57.315 58.000 -0.504 0.000 1.355 107 F CB -0.210 38.242 39.000 -0.914 0.000 1.081 107 F HN -0.102 nan 8.300 nan 0.000 0.565 108 D N 1.517 121.858 120.400 -0.099 0.000 2.686 108 D HA -0.322 4.318 4.640 0.000 0.000 0.235 108 D C 0.364 176.630 176.300 -0.057 0.000 1.160 108 D CA 0.672 54.635 54.000 -0.062 0.000 0.645 108 D CB -1.460 39.322 40.800 -0.030 0.000 1.039 108 D HN 0.506 nan 8.370 nan 0.000 0.423 109 N N -0.391 118.225 118.700 -0.141 0.000 2.351 109 N HA 0.099 4.839 4.740 0.000 0.000 0.254 109 N C -0.187 175.225 175.510 -0.164 0.000 1.241 109 N CA -0.562 52.371 53.050 -0.194 0.000 0.883 109 N CB 0.124 38.325 38.487 -0.476 0.000 1.202 109 N HN 0.162 nan 8.380 nan 0.000 0.512 110 M N 1.503 121.043 119.600 -0.100 0.000 2.238 110 M HA 0.315 4.795 4.480 0.000 0.000 0.350 110 M C -0.612 175.663 176.300 -0.041 0.000 1.138 110 M CA -0.247 55.016 55.300 -0.062 0.000 1.040 110 M CB 0.807 33.379 32.600 -0.046 0.000 1.639 110 M HN -0.109 nan 8.290 nan 0.000 0.451 111 R N 3.866 124.348 120.500 -0.030 0.000 2.419 111 R HA 0.138 4.478 4.340 0.000 0.000 0.305 111 R C 0.401 176.690 176.300 -0.019 0.000 1.242 111 R CA -0.452 55.635 56.100 -0.022 0.000 1.105 111 R CB 0.199 30.490 30.300 -0.016 0.000 1.116 111 R HN 0.694 nan 8.270 nan 0.000 0.523 112 E N 1.491 121.679 120.200 -0.019 0.000 2.209 112 E HA -0.210 4.140 4.350 0.000 0.000 0.196 112 E C 0.696 177.287 176.600 -0.015 0.000 0.993 112 E CA 1.263 57.653 56.400 -0.017 0.000 0.819 112 E CB 0.209 29.899 29.700 -0.017 0.000 0.745 112 E HN 0.513 nan 8.360 nan 0.000 0.477 113 D N 0.441 120.833 120.400 -0.014 0.000 2.178 113 D HA -0.103 4.537 4.640 0.000 0.000 0.202 113 D C 1.431 177.723 176.300 -0.013 0.000 0.974 113 D CA 0.873 54.865 54.000 -0.012 0.000 0.841 113 D CB 0.102 40.895 40.800 -0.011 0.000 0.953 113 D HN 0.365 nan 8.370 nan 0.000 0.478 114 E N -1.028 119.163 120.200 -0.014 0.000 2.447 114 E HA 0.221 4.571 4.350 0.000 0.000 0.204 114 E C 1.075 177.665 176.600 -0.016 0.000 0.977 114 E CA 0.360 56.751 56.400 -0.015 0.000 0.950 114 E CB 0.989 30.681 29.700 -0.014 0.000 0.975 114 E HN 0.175 nan 8.360 nan 0.000 0.496 115 G N 1.711 110.502 108.800 -0.014 0.000 2.143 115 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 115 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 115 G C -0.021 174.873 174.900 -0.011 0.000 0.991 115 G CA 0.330 45.422 45.100 -0.013 0.000 0.689 115 G HN 0.120 nan 8.290 nan 0.000 0.522 116 L N -0.469 120.747 121.223 -0.011 0.000 2.354 116 L HA 0.857 5.197 4.340 0.000 0.000 0.269 116 L C 0.697 177.564 176.870 -0.005 0.000 1.005 116 L CA -0.858 53.976 54.840 -0.009 0.000 0.819 116 L CB 1.995 44.047 42.059 -0.010 0.000 1.311 116 L HN 0.243 nan 8.230 nan 0.000 0.423 117 A N 0.752 123.577 122.820 0.007 0.000 2.322 117 A HA 0.391 4.711 4.320 0.000 0.000 0.269 117 A C -0.448 177.141 177.584 0.008 0.000 1.094 117 A CA -0.447 51.594 52.037 0.008 0.000 0.807 117 A CB 0.283 19.347 19.000 0.106 0.000 1.047 117 A HN 0.715 nan 8.150 nan 0.000 0.487 118 D N -0.030 120.354 120.400 -0.027 0.000 2.411 118 D HA 0.220 4.860 4.640 0.000 0.000 0.251 118 D C -0.008 176.296 176.300 0.006 0.000 1.201 118 D CA 0.055 54.046 54.000 -0.015 0.000 0.996 118 D CB 0.488 41.264 40.800 -0.040 0.000 1.101 118 D HN 0.422 nan 8.370 nan 0.000 0.504 119 R N 0.332 120.827 120.500 -0.008 0.000 2.429 119 R HA 0.469 4.809 4.340 0.000 0.000 0.302 119 R C -0.499 175.734 176.300 -0.111 0.000 1.268 119 R CA -0.179 55.894 56.100 -0.045 0.000 1.090 119 R CB 0.293 30.574 30.300 -0.031 0.000 1.102 119 R HN 0.227 nan 8.270 nan 0.000 0.522 120 A N 1.881 124.639 122.820 -0.103 0.000 2.449 120 A HA 0.598 4.918 4.320 0.000 0.000 0.302 120 A C -0.577 176.926 177.584 -0.136 0.000 1.048 120 A CA -0.639 51.296 52.037 -0.170 0.000 0.708 120 A CB 1.960 20.868 19.000 -0.154 0.000 1.274 120 A HN 0.391 nan 8.150 nan 0.000 0.410 121 T N 1.698 116.082 114.554 -0.283 0.000 2.841 121 T HA 0.703 5.053 4.350 0.000 0.000 0.283 121 T C -1.136 173.433 174.700 -0.218 0.000 1.000 121 T CA 0.068 62.117 62.100 -0.086 0.000 0.977 121 T CB 0.465 69.335 68.868 0.004 0.000 0.979 121 T HN 0.359 nan 8.240 nan 0.000 0.446 122 F N 0.993 121.032 119.950 0.148 0.000 2.577 122 F HA 0.676 5.203 4.527 0.000 0.000 0.318 122 F C -0.326 175.633 175.800 0.264 0.000 1.065 122 F CA -1.097 57.007 58.000 0.173 0.000 0.929 122 F CB 1.821 40.882 39.000 0.101 0.000 1.237 122 F HN 0.171 nan 8.300 nan 0.000 0.468 123 V N 3.362 123.547 119.914 0.452 0.000 2.378 123 V HA 0.560 4.680 4.120 0.000 0.000 0.288 123 V C -0.817 175.549 176.094 0.454 0.000 1.016 123 V CA -0.750 61.806 62.300 0.427 0.000 0.840 123 V CB 1.583 33.611 31.823 0.343 0.000 0.994 123 V HN 0.520 nan 8.190 nan 0.000 0.431 124 V N 4.349 124.542 119.914 0.464 0.000 2.495 124 V HA 0.450 4.570 4.120 0.000 0.000 0.298 124 V C -0.194 175.957 176.094 0.095 0.000 1.031 124 V CA -0.832 61.659 62.300 0.317 0.000 0.871 124 V CB 1.951 34.009 31.823 0.391 0.000 0.988 124 V HN 1.022 nan 8.190 nan 0.000 0.432 125 D N 5.256 125.503 120.400 -0.255 0.000 2.433 125 D HA 0.294 4.934 4.640 0.000 0.000 0.255 125 D C -2.094 173.805 176.300 -0.668 0.000 1.226 125 D CA -2.095 51.251 54.000 -1.090 0.000 1.015 125 D CB 0.343 40.488 40.800 -1.093 0.000 1.091 125 D HN 0.209 nan 8.370 nan 0.000 0.527 126 P HA -0.087 nan 4.420 nan 0.000 0.225 126 P C 0.670 177.850 177.300 -0.199 0.000 1.148 126 P CA 1.235 64.114 63.100 -0.367 0.000 0.779 126 P CB 0.126 31.633 31.700 -0.321 0.000 0.780 127 Q N -1.650 118.026 119.800 -0.208 0.000 2.403 127 Q HA 0.293 4.633 4.340 0.000 0.000 0.203 127 Q C 1.337 177.292 176.000 -0.075 0.000 0.932 127 Q CA 0.736 56.472 55.803 -0.112 0.000 0.945 127 Q CB -0.687 27.994 28.738 -0.094 0.000 1.045 127 Q HN 0.166 nan 8.270 nan 0.000 0.511 128 G N 0.118 108.874 108.800 -0.074 0.000 2.132 128 G HA2 -0.193 3.767 3.960 0.000 0.000 0.228 128 G HA3 -0.193 3.767 3.960 0.000 0.000 0.228 128 G C -0.260 174.637 174.900 -0.006 0.000 1.000 128 G CA -0.271 44.822 45.100 -0.011 0.000 0.693 128 G HN 0.201 nan 8.290 nan 0.000 0.515 129 I N 1.374 121.931 120.570 -0.021 0.000 2.321 129 I HA 0.388 4.558 4.170 0.000 0.000 0.291 129 I C 1.105 177.273 176.117 0.086 0.000 0.998 129 I CA -1.643 59.667 61.300 0.017 0.000 1.227 129 I CB 1.158 39.160 38.000 0.003 0.000 1.368 129 I HN 0.043 nan 8.210 nan 0.000 0.466 130 I N 6.447 127.097 120.570 0.133 0.000 2.517 130 I HA -0.014 4.156 4.170 0.000 0.000 0.285 130 I C 1.241 177.486 176.117 0.213 0.000 1.106 130 I CA 0.075 61.517 61.300 0.236 0.000 1.402 130 I CB 0.549 38.725 38.000 0.294 0.000 1.399 130 I HN 0.550 nan 8.210 nan 0.000 0.535 131 Q N 5.142 125.093 119.800 0.251 0.000 2.378 131 Q HA 0.363 4.703 4.340 0.000 0.000 0.229 131 Q C 0.186 176.301 176.000 0.190 0.000 0.882 131 Q CA 0.261 56.198 55.803 0.224 0.000 0.936 131 Q CB 1.174 30.090 28.738 0.297 0.000 1.092 131 Q HN 0.775 nan 8.270 nan 0.000 0.535 132 A N 0.736 123.676 122.820 0.200 0.000 2.455 132 A HA 0.745 5.065 4.320 0.000 0.000 0.300 132 A C -1.100 176.524 177.584 0.066 0.000 1.040 132 A CA -0.542 51.569 52.037 0.123 0.000 0.697 132 A CB 1.293 20.360 19.000 0.111 0.000 1.265 132 A HN 0.115 nan 8.150 nan 0.000 0.407 133 I N 0.821 121.369 120.570 -0.037 0.000 2.647 133 I HA 0.560 4.730 4.170 0.000 0.000 0.295 133 I C -0.459 175.522 176.117 -0.227 0.000 1.078 133 I CA -0.365 60.785 61.300 -0.250 0.000 1.048 133 I CB 2.440 40.319 38.000 -0.203 0.000 1.239 133 I HN 0.826 nan 8.210 nan 0.000 0.421 134 E N 5.334 125.332 120.200 -0.336 0.000 2.274 134 E HA 0.585 4.935 4.350 0.000 0.000 0.269 134 E C -2.055 174.403 176.600 -0.236 0.000 0.891 134 E CA -0.500 55.776 56.400 -0.207 0.000 0.784 134 E CB 2.326 31.949 29.700 -0.128 0.000 1.225 134 E HN 0.381 nan 8.360 nan 0.000 0.412 135 V N 3.057 122.874 119.914 -0.162 0.000 2.577 135 V HA 0.594 4.715 4.120 0.000 0.000 0.303 135 V C -0.205 175.842 176.094 -0.077 0.000 1.042 135 V CA -0.648 61.573 62.300 -0.131 0.000 0.872 135 V CB 1.612 33.367 31.823 -0.114 0.000 0.998 135 V HN 0.817 nan 8.190 nan 0.000 0.423 136 T N 1.166 115.683 114.554 -0.061 0.000 2.909 136 T HA 0.862 5.212 4.350 0.000 0.000 0.299 136 T C -0.174 174.516 174.700 -0.016 0.000 1.073 136 T CA -0.336 61.745 62.100 -0.031 0.000 0.999 136 T CB 1.977 70.833 68.868 -0.020 0.000 1.098 136 T HN 1.146 nan 8.240 nan 0.000 0.477 137 A N 1.272 124.089 122.820 -0.005 0.000 2.366 137 A HA 0.533 4.853 4.320 0.000 0.000 0.249 137 A C 0.448 178.043 177.584 0.018 0.000 1.084 137 A CA -0.477 51.563 52.037 0.005 0.000 0.794 137 A CB -0.319 18.684 19.000 0.005 0.000 1.034 137 A HN 0.982 nan 8.150 nan 0.000 0.491 138 E N -0.009 120.207 120.200 0.025 0.000 2.905 138 E HA 0.271 4.621 4.350 0.000 0.000 0.240 138 E C 1.185 177.810 176.600 0.042 0.000 0.990 138 E CA 1.985 58.409 56.400 0.040 0.000 0.954 138 E CB -0.549 29.175 29.700 0.039 0.000 0.908 138 E HN 1.348 nan 8.360 nan 0.000 0.532 139 G N 3.913 112.743 108.800 0.051 0.000 2.391 139 G HA2 -0.237 3.723 3.960 0.000 0.000 0.204 139 G HA3 -0.237 3.723 3.960 0.000 0.000 0.204 139 G C 0.263 175.189 174.900 0.043 0.000 1.012 139 G CA -0.154 44.975 45.100 0.049 0.000 0.651 139 G HN 0.501 nan 8.290 nan 0.000 0.494 140 I N 3.087 123.678 120.570 0.035 0.000 2.396 140 I HA 0.481 4.651 4.170 0.000 0.000 0.289 140 I C 1.358 177.497 176.117 0.036 0.000 1.056 140 I CA 0.029 61.346 61.300 0.029 0.000 1.365 140 I CB 1.093 39.103 38.000 0.017 0.000 1.407 140 I HN 0.231 nan 8.210 nan 0.000 0.509 141 G N 6.010 114.834 108.800 0.041 0.000 2.503 141 G HA2 0.372 4.332 3.960 0.000 0.000 0.257 141 G HA3 0.372 4.332 3.960 0.000 0.000 0.257 141 G C -0.202 174.729 174.900 0.051 0.000 1.214 141 G CA -0.639 44.494 45.100 0.055 0.000 0.839 141 G HN 0.597 nan 8.290 nan 0.000 0.559 142 R N 1.100 121.649 120.500 0.080 0.000 2.229 142 R HA 0.137 4.477 4.340 0.000 0.000 0.332 142 R C -0.735 175.611 176.300 0.076 0.000 0.989 142 R CA -0.663 55.486 56.100 0.082 0.000 0.842 142 R CB 1.289 31.665 30.300 0.128 0.000 1.119 142 R HN 0.500 nan 8.270 nan 0.000 0.456 143 D N 2.730 123.151 120.400 0.035 0.000 2.363 143 D HA 0.017 4.657 4.640 0.000 0.000 0.263 143 D C 0.926 177.202 176.300 -0.040 0.000 1.258 143 D CA 0.136 54.138 54.000 0.003 0.000 0.907 143 D CB 1.327 42.127 40.800 -0.001 0.000 1.107 143 D HN 0.643 nan 8.370 nan 0.000 0.495 144 A N 3.491 126.247 122.820 -0.107 0.000 1.883 144 A HA -0.228 4.092 4.320 0.000 0.000 0.217 144 A C 2.236 179.587 177.584 -0.388 0.000 1.186 144 A CA 2.206 54.066 52.037 -0.296 0.000 0.624 144 A CB -0.597 18.114 19.000 -0.482 0.000 0.822 144 A HN 0.658 nan 8.150 nan 0.000 0.444 145 S N -0.009 115.520 115.700 -0.285 0.000 2.368 145 S HA -0.228 4.242 4.470 0.000 0.000 0.225 145 S C 1.652 176.216 174.600 -0.060 0.000 1.030 145 S CA 1.664 59.795 58.200 -0.114 0.000 0.999 145 S CB -0.750 62.482 63.200 0.053 0.000 0.844 145 S HN 0.593 nan 8.310 nan 0.000 0.459 146 D N 1.359 121.732 120.400 -0.044 0.000 2.149 146 D HA -0.090 4.550 4.640 0.000 0.000 0.198 146 D C 1.882 178.168 176.300 -0.023 0.000 0.990 146 D CA 1.088 55.075 54.000 -0.022 0.000 0.839 146 D CB -0.353 40.440 40.800 -0.011 0.000 0.948 146 D HN 0.437 nan 8.370 nan 0.000 0.460 147 L N -0.190 121.011 121.223 -0.036 0.000 2.046 147 L HA -0.128 4.212 4.340 0.000 0.000 0.208 147 L C 2.281 179.137 176.870 -0.024 0.000 1.077 147 L CA 0.924 55.755 54.840 -0.016 0.000 0.747 147 L CB -0.202 41.850 42.059 -0.011 0.000 0.896 147 L HN 0.206 nan 8.230 nan 0.000 0.432 148 L N -0.289 120.904 121.223 -0.050 0.000 2.012 148 L HA -0.277 4.063 4.340 0.000 0.000 0.210 148 L C 2.896 179.746 176.870 -0.032 0.000 1.073 148 L CA 1.483 56.303 54.840 -0.034 0.000 0.748 148 L CB -0.432 41.624 42.059 -0.005 0.000 0.891 148 L HN 0.325 nan 8.230 nan 0.000 0.431 149 R N 0.012 120.497 120.500 -0.025 0.000 2.091 149 R HA -0.199 4.141 4.340 0.000 0.000 0.238 149 R C 2.305 178.589 176.300 -0.027 0.000 1.136 149 R CA 1.388 57.471 56.100 -0.027 0.000 0.959 149 R CB -0.004 30.284 30.300 -0.020 0.000 0.856 149 R HN 0.215 nan 8.270 nan 0.000 0.437 150 K N 0.493 120.884 120.400 -0.014 0.000 2.063 150 K HA -0.146 4.174 4.320 0.000 0.000 0.208 150 K C 2.092 178.682 176.600 -0.016 0.000 1.048 150 K CA 1.112 57.400 56.287 0.003 0.000 0.928 150 K CB -0.265 32.249 32.500 0.023 0.000 0.713 150 K HN 0.289 nan 8.250 nan 0.000 0.442 151 I N 1.711 122.253 120.570 -0.047 0.000 2.202 151 I HA -0.236 3.934 4.170 0.000 0.000 0.242 151 I C 2.138 178.132 176.117 -0.204 0.000 1.091 151 I CA 1.156 62.375 61.300 -0.134 0.000 1.368 151 I CB -0.956 36.968 38.000 -0.128 0.000 1.058 151 I HN 0.094 nan 8.210 nan 0.000 0.410 152 K N 1.373 121.697 120.400 -0.127 0.000 2.001 152 K HA -0.171 4.149 4.320 0.000 0.000 0.214 152 K C 2.232 178.797 176.600 -0.059 0.000 1.050 152 K CA 1.857 58.081 56.287 -0.105 0.000 0.934 152 K CB -0.756 31.700 32.500 -0.073 0.000 0.718 152 K HN 0.347 nan 8.250 nan 0.000 0.443 153 A N 1.467 124.271 122.820 -0.027 0.000 1.865 153 A HA -0.130 4.190 4.320 0.000 0.000 0.217 153 A C 2.480 180.108 177.584 0.073 0.000 1.191 153 A CA 2.552 54.615 52.037 0.043 0.000 0.623 153 A CB -0.888 18.131 19.000 0.032 0.000 0.826 153 A HN 0.352 nan 8.150 nan 0.000 0.444 154 A N -1.126 121.703 122.820 0.015 0.000 1.917 154 A HA -0.298 4.022 4.320 0.000 0.000 0.219 154 A C 2.165 179.742 177.584 -0.012 0.000 1.182 154 A CA 2.158 54.225 52.037 0.051 0.000 0.633 154 A CB -0.607 18.426 19.000 0.056 0.000 0.819 154 A HN 0.659 nan 8.150 nan 0.000 0.448 155 Q N -2.508 117.135 119.800 -0.263 0.000 2.083 155 Q HA -0.144 4.196 4.340 0.000 0.000 0.198 155 Q C 1.940 177.966 176.000 0.044 0.000 0.969 155 Q CA 1.676 57.306 55.803 -0.288 0.000 0.838 155 Q CB -0.289 28.169 28.738 -0.466 0.000 0.900 155 Q HN 0.806 nan 8.270 nan 0.000 0.436 156 Y N 0.040 120.329 120.300 -0.019 0.000 2.089 156 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 156 Y C 1.937 177.928 175.900 0.152 0.000 1.139 156 Y CA 1.537 59.677 58.100 0.067 0.000 1.123 156 Y CB -0.459 37.989 38.460 -0.019 0.000 0.980 156 Y HN -0.109 nan 8.280 nan 0.000 0.493 157 V N 0.801 120.784 119.914 0.116 0.000 2.546 157 V HA -0.363 3.757 4.120 0.000 0.000 0.254 157 V C 2.570 178.695 176.094 0.052 0.000 1.076 157 V CA 1.698 64.034 62.300 0.060 0.000 1.087 157 V CB -1.776 30.128 31.823 0.135 0.000 0.674 157 V HN 0.590 nan 8.190 nan 0.000 0.470 158 A N -0.232 122.660 122.820 0.120 0.000 1.929 158 A HA 0.067 4.387 4.320 0.000 0.000 0.216 158 A C 2.383 180.007 177.584 0.068 0.000 1.176 158 A CA 1.773 53.914 52.037 0.172 0.000 0.628 158 A CB -0.503 18.732 19.000 0.392 0.000 0.816 158 A HN 0.551 nan 8.150 nan 0.000 0.444 159 A N -0.777 122.050 122.820 0.012 0.000 1.878 159 A HA 0.084 4.404 4.320 0.000 0.000 0.213 159 A C 0.898 178.282 177.584 -0.334 0.000 1.192 159 A CA 0.921 52.886 52.037 -0.120 0.000 0.619 159 A CB -0.482 18.481 19.000 -0.062 0.000 0.837 159 A HN 0.555 nan 8.150 nan 0.000 0.446 160 H N 0.186 119.029 119.070 -0.379 0.000 2.556 160 H HA 0.426 4.982 4.556 0.000 0.000 0.240 160 H C -2.638 172.563 175.328 -0.212 0.000 1.543 160 H CA -2.407 53.431 56.048 -0.350 0.000 1.287 160 H CB -0.485 28.907 29.762 -0.617 0.000 1.529 160 H HN 0.292 nan 8.280 nan 0.000 0.553 161 P HA 0.043 nan 4.420 nan 0.000 0.270 161 P C 0.578 177.889 177.300 0.018 0.000 1.221 161 P CA 0.313 63.411 63.100 -0.003 0.000 0.788 161 P CB 0.687 32.382 31.700 -0.008 0.000 0.904 162 G N 1.271 110.090 108.800 0.031 0.000 2.193 162 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 162 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 162 G C 0.094 175.025 174.900 0.052 0.000 0.628 162 G CA 0.017 45.140 45.100 0.039 0.000 1.056 162 G HN 0.559 nan 8.290 nan 0.000 0.328 163 E N 1.554 121.795 120.200 0.068 0.000 2.663 163 E HA 0.392 4.742 4.350 0.000 0.000 0.240 163 E C 1.116 177.758 176.600 0.069 0.000 1.227 163 E CA -0.599 55.854 56.400 0.088 0.000 1.528 163 E CB 0.173 29.955 29.700 0.137 0.000 1.472 163 E HN 0.478 nan 8.360 nan 0.000 0.433 164 V N 1.104 121.049 119.914 0.053 0.000 2.975 164 V HA -0.247 3.873 4.120 0.000 0.000 0.300 164 V C 1.532 177.650 176.094 0.040 0.000 1.186 164 V CA 0.192 62.517 62.300 0.041 0.000 1.311 164 V CB -0.038 31.805 31.823 0.034 0.000 0.917 164 V HN 0.669 nan 8.190 nan 0.000 0.512 165 C N 0.000 119.319 119.300 0.032 0.000 2.653 165 C HA 0.000 4.460 4.460 0.000 0.000 0.325 165 C CA 0.000 59.034 59.018 0.027 0.000 1.963 165 C CB 0.000 27.753 27.740 0.021 0.000 2.134 165 C HN 0.000 nan 8.230 nan 0.000 0.568