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 2b71_1_A DATA FIRST_RESID 23 DATA SEQUENCE LEEKIAYYKM KGHTERGYIT IYTNLGDFEV ELYWYHSPKT CLNFYTLCEM DATA SEQUENCE GFYDNTIFHR VIPNFVIQGG DPTGTGKGGK SIYGEYFEDE INKELKHTGA DATA SEQUENCE GILSMSNNGP NTNSSQFFIT LAPLPHLDGK HTIFARVSKN MTCIENIASV DATA SEQUENCE QTTATNKPIF DLKILRTST 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.924 176.870 0.089 0.000 1.165 23 L CA 0.000 54.877 54.840 0.062 0.000 0.813 23 L CB 0.000 42.099 42.059 0.067 0.000 0.961 24 E N 0.532 120.768 120.200 0.060 0.000 2.435 24 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 24 E C 0.838 177.467 176.600 0.048 0.000 1.029 24 E CA 0.922 57.353 56.400 0.051 0.000 0.865 24 E CB -0.011 29.702 29.700 0.022 0.000 0.833 24 E HN 0.708 nan 8.360 nan 0.000 0.510 25 E N 1.271 121.493 120.200 0.037 0.000 2.152 25 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 25 E C 1.930 178.554 176.600 0.041 0.000 0.983 25 E CA 0.680 57.095 56.400 0.026 0.000 0.818 25 E CB 0.048 29.745 29.700 -0.006 0.000 0.758 25 E HN 0.174 nan 8.360 nan 0.000 0.467 26 K N 0.921 121.360 120.400 0.064 0.000 2.103 26 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 26 K C 2.067 178.804 176.600 0.229 0.000 1.052 26 K CA 0.675 57.031 56.287 0.116 0.000 0.945 26 K CB 0.048 32.640 32.500 0.152 0.000 0.722 26 K HN 0.041 nan 8.250 nan 0.000 0.443 27 I N 0.971 121.662 120.570 0.201 0.000 2.127 27 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 27 I C 2.433 178.645 176.117 0.158 0.000 1.075 27 I CA 1.467 62.896 61.300 0.215 0.000 1.334 27 I CB -0.380 37.704 38.000 0.141 0.000 1.040 27 I HN 0.193 nan 8.210 nan 0.000 0.405 28 A N -0.320 122.555 122.820 0.092 0.000 1.972 28 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 28 A C 2.269 179.869 177.584 0.026 0.000 1.169 28 A CA 1.459 53.524 52.037 0.047 0.000 0.635 28 A CB -0.940 18.079 19.000 0.032 0.000 0.810 28 A HN 0.552 nan 8.150 nan 0.000 0.446 29 Y N -1.115 119.101 120.300 -0.139 0.000 2.133 29 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 29 Y C 2.071 177.753 175.900 -0.364 0.000 1.134 29 Y CA 2.028 59.948 58.100 -0.300 0.000 1.133 29 Y CB -0.387 37.781 38.460 -0.488 0.000 0.987 29 Y HN 0.336 nan 8.280 nan 0.000 0.502 30 Y N 0.814 121.105 120.300 -0.016 0.000 2.509 30 Y HA -0.085 4.465 4.550 -0.000 0.000 0.293 30 Y C 2.439 178.229 175.900 -0.182 0.000 1.133 30 Y CA 1.143 59.049 58.100 -0.324 0.000 1.283 30 Y CB -0.533 37.596 38.460 -0.551 0.000 1.001 30 Y HN 0.132 nan 8.280 nan 0.000 0.555 31 K N -0.219 120.259 120.400 0.131 0.000 2.044 31 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 31 K C 1.796 178.459 176.600 0.104 0.000 1.049 31 K CA 1.804 58.164 56.287 0.121 0.000 0.927 31 K CB -0.069 32.421 32.500 -0.018 0.000 0.713 31 K HN 0.181 nan 8.250 nan 0.000 0.443 32 M N 0.327 119.903 119.600 -0.041 0.000 2.248 32 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 32 M C 1.652 177.850 176.300 -0.171 0.000 1.079 32 M CA 1.386 56.650 55.300 -0.060 0.000 1.150 32 M CB -0.281 32.225 32.600 -0.156 0.000 1.366 32 M HN -0.015 nan 8.290 nan 0.000 0.433 33 K N -0.197 119.959 120.400 -0.407 0.000 2.367 33 K HA 0.257 4.577 4.320 -0.000 0.000 0.194 33 K C 1.931 178.357 176.600 -0.290 0.000 1.027 33 K CA 0.503 56.538 56.287 -0.420 0.000 1.075 33 K CB -0.621 31.372 32.500 -0.846 0.000 0.845 33 K HN 0.344 nan 8.250 nan 0.000 0.529 34 G N 0.919 109.472 108.800 -0.412 0.000 2.476 34 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 34 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 34 G C 1.554 176.153 174.900 -0.501 0.000 1.164 34 G CA 1.460 45.884 45.100 -1.127 0.000 0.768 34 G HN 0.409 nan 8.290 nan 0.000 0.560 35 H N 0.990 120.004 119.070 -0.094 0.000 2.387 35 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 35 H C 2.724 178.084 175.328 0.054 0.000 1.090 35 H CA 2.387 58.495 56.048 0.101 0.000 1.332 35 H CB -0.230 29.608 29.762 0.128 0.000 1.386 35 H HN 0.421 nan 8.280 nan 0.000 0.516 36 T N -2.846 111.652 114.554 -0.094 0.000 3.040 36 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 36 T C 1.586 176.248 174.700 -0.063 0.000 1.064 36 T CA 0.598 62.627 62.100 -0.119 0.000 1.110 36 T CB 0.169 68.997 68.868 -0.067 0.000 0.921 36 T HN 0.428 nan 8.240 nan 0.000 0.480 37 E N 1.589 121.742 120.200 -0.079 0.000 2.364 37 E HA 0.133 4.483 4.350 -0.000 0.000 0.196 37 E C 0.703 177.266 176.600 -0.063 0.000 0.990 37 E CA 0.151 56.532 56.400 -0.032 0.000 0.886 37 E CB 0.317 30.045 29.700 0.047 0.000 0.866 37 E HN 0.618 nan 8.360 nan 0.000 0.493 38 R N -0.721 119.690 120.500 -0.149 0.000 2.568 38 R HA 0.264 4.604 4.340 -0.000 0.000 0.232 38 R C 0.689 177.110 176.300 0.200 0.000 1.412 38 R CA -0.194 55.861 56.100 -0.075 0.000 1.492 38 R CB -0.234 29.727 30.300 -0.565 0.000 1.441 38 R HN 0.009 nan 8.270 nan 0.000 0.768 39 G N 0.164 109.068 108.800 0.174 0.000 2.511 39 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.217 39 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.217 39 G C -0.259 174.406 174.900 -0.392 0.000 1.133 39 G CA 0.753 45.861 45.100 0.015 0.000 0.792 39 G HN 0.277 nan 8.290 nan 0.000 0.539 40 Y N -1.102 119.374 120.300 0.293 0.000 2.524 40 Y HA 0.651 5.201 4.550 -0.000 0.000 0.347 40 Y C -0.327 175.708 175.900 0.225 0.000 1.005 40 Y CA -1.137 57.094 58.100 0.218 0.000 1.025 40 Y CB 2.052 40.598 38.460 0.144 0.000 1.275 40 Y HN -0.183 nan 8.280 nan 0.000 0.460 41 I N 1.658 122.404 120.570 0.294 0.000 2.545 41 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 41 I C -0.708 175.455 176.117 0.078 0.000 1.040 41 I CA -0.666 60.743 61.300 0.183 0.000 1.068 41 I CB 2.422 40.523 38.000 0.168 0.000 1.251 41 I HN 0.554 nan 8.210 nan 0.000 0.424 42 T N 6.235 120.785 114.554 -0.005 0.000 2.799 42 T HA 0.547 4.897 4.350 -0.000 0.000 0.286 42 T C -0.096 174.403 174.700 -0.335 0.000 0.973 42 T CA -0.321 61.649 62.100 -0.216 0.000 1.035 42 T CB 0.780 69.487 68.868 -0.268 0.000 0.932 42 T HN 0.215 nan 8.240 nan 0.000 0.469 43 I N 3.842 124.047 120.570 -0.609 0.000 2.362 43 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 43 I C -0.874 174.894 176.117 -0.582 0.000 0.994 43 I CA -0.832 60.134 61.300 -0.556 0.000 1.158 43 I CB 0.983 38.488 38.000 -0.825 0.000 1.315 43 I HN 0.635 nan 8.210 nan 0.000 0.451 44 Y N 4.127 124.356 120.300 -0.118 0.000 2.328 44 Y HA 0.430 4.980 4.550 -0.000 0.000 0.337 44 Y C 1.041 176.972 175.900 0.052 0.000 1.008 44 Y CA -0.541 57.545 58.100 -0.022 0.000 1.129 44 Y CB 1.793 40.249 38.460 -0.005 0.000 1.185 44 Y HN 0.593 nan 8.280 nan 0.000 0.476 45 T N -1.984 112.714 114.554 0.240 0.000 2.926 45 T HA 0.203 4.553 4.350 -0.000 0.000 0.289 45 T C 0.696 175.536 174.700 0.232 0.000 1.054 45 T CA -1.052 61.213 62.100 0.275 0.000 1.015 45 T CB 1.282 70.392 68.868 0.404 0.000 1.167 45 T HN 0.637 nan 8.240 nan 0.000 0.526 46 N N 0.379 119.211 118.700 0.220 0.000 2.571 46 N HA -0.019 4.720 4.740 -0.000 0.000 0.189 46 N C 0.636 176.254 175.510 0.180 0.000 1.154 46 N CA 0.266 53.424 53.050 0.179 0.000 0.907 46 N CB -0.452 38.134 38.487 0.166 0.000 0.977 46 N HN 0.426 nan 8.380 nan 0.000 0.449 47 L N -0.210 121.136 121.223 0.205 0.000 2.818 47 L HA 0.457 4.797 4.340 -0.000 0.000 0.243 47 L C 1.006 177.970 176.870 0.156 0.000 1.185 47 L CA 0.157 55.101 54.840 0.173 0.000 0.988 47 L CB -0.109 42.053 42.059 0.170 0.000 1.292 47 L HN 0.458 nan 8.230 nan 0.000 0.519 48 G N -0.925 107.976 108.800 0.169 0.000 2.422 48 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.607 48 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.607 48 G C -1.562 173.444 174.900 0.176 0.000 1.270 48 G CA -0.876 44.318 45.100 0.156 0.000 0.992 48 G HN -0.000 nan 8.290 nan 0.000 0.499 49 D N -0.260 120.211 120.400 0.118 0.000 2.575 49 D HA 0.774 5.414 4.640 -0.000 0.000 0.236 49 D C -0.136 176.210 176.300 0.076 0.000 1.075 49 D CA 0.082 54.052 54.000 -0.050 0.000 0.860 49 D CB 1.812 42.477 40.800 -0.226 0.000 1.475 49 D HN 0.692 nan 8.370 nan 0.000 0.474 50 F N -1.606 118.278 119.950 -0.110 0.000 2.664 50 F HA 0.631 5.158 4.527 -0.000 0.000 0.317 50 F C -0.641 175.122 175.800 -0.062 0.000 1.108 50 F CA -1.151 56.810 58.000 -0.064 0.000 0.957 50 F CB 1.872 40.857 39.000 -0.025 0.000 1.365 50 F HN 0.079 nan 8.300 nan 0.000 0.475 51 E N 1.644 121.954 120.200 0.185 0.000 2.222 51 E HA 0.607 4.956 4.350 -0.000 0.000 0.267 51 E C -1.594 175.140 176.600 0.223 0.000 0.884 51 E CA -1.071 55.392 56.400 0.104 0.000 0.764 51 E CB 2.524 32.277 29.700 0.088 0.000 1.169 51 E HN 0.806 nan 8.360 nan 0.000 0.413 52 V N 0.878 120.902 119.914 0.184 0.000 2.769 52 V HA 0.582 4.702 4.120 -0.000 0.000 0.312 52 V C -0.419 175.764 176.094 0.148 0.000 1.058 52 V CA -0.816 61.566 62.300 0.137 0.000 0.952 52 V CB 1.652 33.495 31.823 0.033 0.000 1.019 52 V HN 0.809 nan 8.190 nan 0.000 0.445 53 E N 2.979 123.189 120.200 0.017 0.000 2.133 53 E HA 0.561 4.911 4.350 -0.000 0.000 0.274 53 E C -1.302 175.106 176.600 -0.320 0.000 0.930 53 E CA -0.761 55.559 56.400 -0.135 0.000 0.770 53 E CB 1.582 31.363 29.700 0.134 0.000 1.104 53 E HN 0.809 nan 8.360 nan 0.000 0.403 54 L N 4.409 125.463 121.223 -0.281 0.000 2.312 54 L HA 0.248 4.588 4.340 -0.000 0.000 0.281 54 L C -0.590 176.206 176.870 -0.124 0.000 1.070 54 L CA -0.930 53.693 54.840 -0.362 0.000 0.805 54 L CB 0.579 42.317 42.059 -0.535 0.000 1.174 54 L HN 0.616 nan 8.230 nan 0.000 0.434 55 Y N 1.748 121.962 120.300 -0.144 0.000 2.736 55 Y HA 0.079 4.629 4.550 -0.000 0.000 0.339 55 Y C 0.621 176.536 175.900 0.025 0.000 1.301 55 Y CA -1.443 56.650 58.100 -0.013 0.000 1.676 55 Y CB -0.761 37.730 38.460 0.050 0.000 1.725 55 Y HN 0.617 nan 8.280 nan 0.000 0.466 56 W N -0.914 120.511 121.300 0.207 0.000 2.318 56 W HA -0.305 4.355 4.660 -0.000 0.000 0.313 56 W C 2.185 178.758 176.519 0.090 0.000 1.221 56 W CA 1.769 59.200 57.345 0.144 0.000 1.266 56 W CB -0.777 28.758 29.460 0.125 0.000 1.150 56 W HN 0.452 nan 8.180 nan 0.000 0.496 57 Y N 0.047 120.464 120.300 0.196 0.000 2.128 57 Y HA -0.328 4.222 4.550 -0.000 0.000 0.284 57 Y C 2.760 178.659 175.900 -0.001 0.000 1.154 57 Y CA 2.365 60.468 58.100 0.005 0.000 1.149 57 Y CB -0.769 37.577 38.460 -0.190 0.000 0.976 57 Y HN -0.030 nan 8.280 nan 0.000 0.505 58 H N -1.647 117.535 119.070 0.187 0.000 2.403 58 H HA 0.176 4.732 4.556 -0.000 0.000 0.298 58 H C 0.590 175.952 175.328 0.057 0.000 1.059 58 H CA 1.364 57.474 56.048 0.103 0.000 1.363 58 H CB -0.036 29.796 29.762 0.116 0.000 1.410 58 H HN 0.117 nan 8.280 nan 0.000 0.528 59 S N 2.043 117.878 115.700 0.224 0.000 2.204 59 S HA 0.139 4.609 4.470 -0.000 0.000 0.178 59 S C -1.802 172.871 174.600 0.121 0.000 1.493 59 S CA -0.893 57.408 58.200 0.169 0.000 1.266 59 S CB 1.724 65.060 63.200 0.226 0.000 1.232 59 S HN 0.275 nan 8.310 nan 0.000 0.406 60 P HA -0.090 nan 4.420 nan 0.000 0.217 60 P C 1.319 178.737 177.300 0.197 0.000 1.151 60 P CA 0.900 64.130 63.100 0.217 0.000 0.828 60 P CB 0.378 32.176 31.700 0.162 0.000 0.788 61 K N -0.360 120.109 120.400 0.114 0.000 2.057 61 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 61 K C 2.050 178.691 176.600 0.068 0.000 1.050 61 K CA 1.785 58.108 56.287 0.060 0.000 0.935 61 K CB -0.446 32.017 32.500 -0.062 0.000 0.715 61 K HN -0.007 nan 8.250 nan 0.000 0.439 62 T N 0.079 114.703 114.554 0.117 0.000 2.812 62 T HA -0.123 4.227 4.350 -0.000 0.000 0.264 62 T C 1.968 176.568 174.700 -0.166 0.000 1.042 62 T CA 1.264 63.411 62.100 0.079 0.000 1.140 62 T CB -0.333 68.551 68.868 0.027 0.000 0.870 62 T HN 0.341 nan 8.240 nan 0.000 0.445 63 C N 1.073 120.254 119.300 -0.199 0.000 2.425 63 C HA 0.060 4.520 4.460 -0.000 0.000 0.277 63 C C 2.602 177.368 174.990 -0.373 0.000 1.280 63 C CA 0.052 58.778 59.018 -0.487 0.000 1.744 63 C CB -1.333 25.715 27.740 -1.155 0.000 1.989 63 C HN 0.461 nan 8.230 nan 0.000 0.491 64 L N 2.132 123.353 121.223 -0.004 0.000 2.017 64 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 64 L C 2.188 179.107 176.870 0.081 0.000 1.073 64 L CA 2.267 57.275 54.840 0.281 0.000 0.745 64 L CB -1.146 41.149 42.059 0.394 0.000 0.894 64 L HN 0.379 nan 8.230 nan 0.000 0.432 65 N N -0.863 117.795 118.700 -0.071 0.000 2.011 65 N HA -0.346 4.394 4.740 -0.000 0.000 0.199 65 N C 1.884 177.352 175.510 -0.070 0.000 1.047 65 N CA 2.382 55.297 53.050 -0.225 0.000 0.863 65 N CB -0.642 37.681 38.487 -0.273 0.000 1.056 65 N HN 0.404 nan 8.380 nan 0.000 0.427 66 F N -0.092 119.771 119.950 -0.146 0.000 2.095 66 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 66 F C 2.274 178.102 175.800 0.046 0.000 1.104 66 F CA 1.761 59.737 58.000 -0.040 0.000 1.232 66 F CB -0.918 38.001 39.000 -0.137 0.000 0.987 66 F HN 0.255 nan 8.300 nan 0.000 0.475 67 Y N 0.674 120.980 120.300 0.012 0.000 2.181 67 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 67 Y C 2.471 178.330 175.900 -0.068 0.000 1.146 67 Y CA 2.404 60.512 58.100 0.014 0.000 1.164 67 Y CB -0.830 37.765 38.460 0.224 0.000 0.982 67 Y HN 0.047 nan 8.280 nan 0.000 0.515 68 T N 1.345 115.950 114.554 0.085 0.000 2.708 68 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 68 T C 2.003 176.571 174.700 -0.220 0.000 1.037 68 T CA 1.802 63.872 62.100 -0.049 0.000 1.146 68 T CB -0.636 68.187 68.868 -0.075 0.000 0.865 68 T HN 0.306 nan 8.240 nan 0.000 0.435 69 L N 0.508 121.543 121.223 -0.313 0.000 2.012 69 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 69 L C 2.993 179.639 176.870 -0.373 0.000 1.073 69 L CA 1.070 55.637 54.840 -0.455 0.000 0.748 69 L CB -0.854 40.761 42.059 -0.741 0.000 0.891 69 L HN 0.397 nan 8.230 nan 0.000 0.431 70 C N -0.557 118.524 119.300 -0.365 0.000 2.393 70 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 70 C C 2.873 177.723 174.990 -0.234 0.000 1.215 70 C CA 0.841 59.699 59.018 -0.267 0.000 1.743 70 C CB -0.728 26.767 27.740 -0.409 0.000 2.044 70 C HN 0.511 nan 8.230 nan 0.000 0.464 71 E N 0.987 120.993 120.200 -0.322 0.000 2.051 71 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 71 E C 2.107 178.617 176.600 -0.150 0.000 0.991 71 E CA 1.471 57.712 56.400 -0.265 0.000 0.799 71 E CB -0.451 29.055 29.700 -0.324 0.000 0.748 71 E HN 0.798 nan 8.360 nan 0.000 0.449 72 M N -2.178 117.340 119.600 -0.137 0.000 2.686 72 M HA 0.149 4.629 4.480 -0.000 0.000 0.246 72 M C 1.150 177.412 176.300 -0.063 0.000 1.096 72 M CA 1.475 56.722 55.300 -0.089 0.000 1.076 72 M CB 0.100 32.648 32.600 -0.087 0.000 1.504 72 M HN 0.089 nan 8.290 nan 0.000 0.524 73 G N 0.913 109.671 108.800 -0.070 0.000 2.141 73 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.242 73 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.242 73 G C 0.248 175.122 174.900 -0.044 0.000 0.982 73 G CA 0.285 45.355 45.100 -0.049 0.000 0.662 73 G HN 0.644 nan 8.290 nan 0.000 0.527 74 F N 0.425 120.227 119.950 -0.248 0.000 2.216 74 F HA 0.054 4.580 4.527 -0.000 0.000 0.300 74 F C 2.099 177.729 175.800 -0.283 0.000 1.085 74 F CA 1.968 59.778 58.000 -0.317 0.000 1.326 74 F CB 0.032 38.733 39.000 -0.499 0.000 1.027 74 F HN 0.238 nan 8.300 nan 0.000 0.497 75 Y N 0.242 120.559 120.300 0.028 0.000 2.490 75 Y HA 0.115 4.665 4.550 -0.000 0.000 0.281 75 Y C 0.362 176.210 175.900 -0.087 0.000 1.174 75 Y CA -0.667 57.413 58.100 -0.034 0.000 1.295 75 Y CB -1.095 37.397 38.460 0.054 0.000 1.062 75 Y HN -0.141 nan 8.280 nan 0.000 0.522 76 D N 0.773 121.188 120.400 0.025 0.000 2.493 76 D HA -0.031 4.608 4.640 -0.000 0.000 0.240 76 D C 0.775 177.054 176.300 -0.035 0.000 1.142 76 D CA 0.665 54.664 54.000 -0.002 0.000 0.872 76 D CB 0.112 40.892 40.800 -0.032 0.000 1.173 76 D HN 0.077 nan 8.370 nan 0.000 0.467 77 N N 0.380 119.071 118.700 -0.015 0.000 2.714 77 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 77 N C -0.808 174.671 175.510 -0.051 0.000 1.117 77 N CA 1.234 54.268 53.050 -0.027 0.000 0.719 77 N CB -0.884 37.583 38.487 -0.034 0.000 1.081 77 N HN 0.538 nan 8.380 nan 0.000 0.557 78 T N -1.947 112.572 114.554 -0.058 0.000 2.934 78 T HA 0.670 5.020 4.350 -0.000 0.000 0.283 78 T C 0.892 175.503 174.700 -0.148 0.000 1.005 78 T CA -0.593 61.457 62.100 -0.082 0.000 1.041 78 T CB 1.688 70.532 68.868 -0.040 0.000 1.042 78 T HN 0.359 nan 8.240 nan 0.000 0.505 79 I N -1.968 118.521 120.570 -0.137 0.000 2.982 79 I HA 0.706 4.876 4.170 -0.000 0.000 0.312 79 I C -1.112 174.829 176.117 -0.293 0.000 1.041 79 I CA -1.661 59.539 61.300 -0.166 0.000 1.053 79 I CB 1.269 39.270 38.000 0.001 0.000 1.248 79 I HN 0.439 nan 8.210 nan 0.000 0.471 80 F N 3.415 123.391 119.950 0.044 0.000 2.368 80 F HA 0.265 4.792 4.527 -0.000 0.000 0.362 80 F C 1.645 177.414 175.800 -0.052 0.000 1.137 80 F CA -0.398 57.572 58.000 -0.051 0.000 1.161 80 F CB 0.004 38.961 39.000 -0.071 0.000 1.265 80 F HN 0.500 nan 8.300 nan 0.000 0.530 81 H N 1.811 120.936 119.070 0.092 0.000 2.548 81 H HA 0.271 4.827 4.556 -0.000 0.000 0.268 81 H C 0.185 175.555 175.328 0.070 0.000 0.975 81 H CA 0.213 56.297 56.048 0.061 0.000 1.195 81 H CB 0.361 30.143 29.762 0.033 0.000 1.397 81 H HN 0.431 nan 8.280 nan 0.000 0.572 82 R N 0.432 120.777 120.500 -0.257 0.000 2.725 82 R HA 0.593 4.933 4.340 -0.000 0.000 0.277 82 R C -1.585 174.666 176.300 -0.081 0.000 0.987 82 R CA -0.855 55.188 56.100 -0.095 0.000 0.901 82 R CB 3.328 33.585 30.300 -0.070 0.000 1.207 82 R HN -0.049 nan 8.270 nan 0.000 0.463 83 V N 4.356 124.239 119.914 -0.052 0.000 2.524 83 V HA 0.464 4.584 4.120 -0.000 0.000 0.297 83 V C -0.745 175.326 176.094 -0.037 0.000 1.035 83 V CA -0.550 61.704 62.300 -0.077 0.000 0.867 83 V CB 1.890 33.650 31.823 -0.104 0.000 1.004 83 V HN 0.613 nan 8.190 nan 0.000 0.426 84 I N 6.875 127.438 120.570 -0.011 0.000 2.466 84 I HA 0.374 4.544 4.170 -0.000 0.000 0.279 84 I C -2.477 173.663 176.117 0.037 0.000 1.033 84 I CA -1.930 59.398 61.300 0.048 0.000 1.123 84 I CB 2.253 40.363 38.000 0.182 0.000 1.237 84 I HN 0.400 nan 8.210 nan 0.000 0.460 85 P HA 0.006 nan 4.420 nan 0.000 0.266 85 P C -0.012 177.298 177.300 0.015 0.000 1.186 85 P CA 0.486 63.575 63.100 -0.019 0.000 0.767 85 P CB 0.208 31.892 31.700 -0.026 0.000 0.820 86 N N -1.676 117.023 118.700 -0.001 0.000 2.732 86 N HA -0.292 4.448 4.740 -0.000 0.000 0.250 86 N C 0.081 175.658 175.510 0.112 0.000 1.097 86 N CA 0.846 53.912 53.050 0.026 0.000 0.812 86 N CB -1.226 37.273 38.487 0.019 0.000 1.148 86 N HN 0.374 nan 8.380 nan 0.000 0.572 87 F N 0.009 119.888 119.950 -0.117 0.000 1.963 87 F HA 0.564 5.091 4.527 -0.000 0.000 0.218 87 F C -0.293 175.384 175.800 -0.205 0.000 1.249 87 F CA 0.671 58.580 58.000 -0.152 0.000 1.294 87 F CB 0.185 39.099 39.000 -0.144 0.000 1.877 87 F HN -0.128 nan 8.300 nan 0.000 0.210 88 V N 0.585 120.114 119.914 -0.641 0.000 3.049 88 V HA 0.578 4.698 4.120 -0.000 0.000 0.309 88 V C -0.946 174.960 176.094 -0.312 0.000 1.148 88 V CA -1.069 60.840 62.300 -0.651 0.000 0.990 88 V CB 1.915 33.079 31.823 -1.099 0.000 1.039 88 V HN 0.371 nan 8.190 nan 0.000 0.430 89 I N 2.743 123.156 120.570 -0.262 0.000 2.353 89 I HA 0.547 4.717 4.170 -0.000 0.000 0.293 89 I C -0.072 175.974 176.117 -0.119 0.000 0.992 89 I CA -0.124 61.033 61.300 -0.239 0.000 1.268 89 I CB 1.614 39.370 38.000 -0.407 0.000 1.387 89 I HN 0.886 nan 8.210 nan 0.000 0.478 90 Q N 4.861 124.605 119.800 -0.093 0.000 2.353 90 Q HA 0.743 5.083 4.340 -0.000 0.000 0.268 90 Q C -0.890 174.964 176.000 -0.243 0.000 1.045 90 Q CA -0.605 55.119 55.803 -0.132 0.000 0.811 90 Q CB 2.427 31.101 28.738 -0.107 0.000 1.305 90 Q HN 0.837 nan 8.270 nan 0.000 0.447 91 G N -0.089 108.469 108.800 -0.404 0.000 2.815 91 G HA2 0.566 4.525 3.960 -0.000 0.000 0.305 91 G HA3 0.566 4.525 3.960 -0.000 0.000 0.305 91 G C 0.047 174.763 174.900 -0.308 0.000 1.277 91 G CA -0.253 44.641 45.100 -0.345 0.000 0.795 91 G HN 1.270 nan 8.290 nan 0.000 0.528 92 G N -0.713 108.041 108.800 -0.077 0.000 2.141 92 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.242 92 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.242 92 G C -0.145 175.018 174.900 0.439 0.000 0.982 92 G CA 0.686 46.021 45.100 0.392 0.000 0.662 92 G HN 0.898 nan 8.290 nan 0.000 0.527 93 D N 0.383 120.910 120.400 0.211 0.000 2.427 93 D HA 0.480 5.120 4.640 -0.000 0.000 0.226 93 D C -0.326 175.970 176.300 -0.007 0.000 1.076 93 D CA -2.091 51.966 54.000 0.096 0.000 0.849 93 D CB 1.619 42.367 40.800 -0.087 0.000 1.052 93 D HN 0.089 nan 8.370 nan 0.000 0.515 94 P HA -0.163 nan 4.420 nan 0.000 0.218 94 P C 1.264 178.492 177.300 -0.119 0.000 1.148 94 P CA 1.290 64.260 63.100 -0.217 0.000 0.822 94 P CB -0.118 31.333 31.700 -0.414 0.000 0.784 95 T N -4.397 110.112 114.554 -0.075 0.000 3.035 95 T HA 0.120 4.470 4.350 -0.000 0.000 0.268 95 T C 1.720 176.381 174.700 -0.064 0.000 1.109 95 T CA 1.190 63.254 62.100 -0.060 0.000 1.119 95 T CB -1.304 67.538 68.868 -0.043 0.000 0.900 95 T HN 0.277 nan 8.240 nan 0.000 0.503 96 G N 0.788 109.538 108.800 -0.083 0.000 2.184 96 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 96 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 96 G C 1.071 175.901 174.900 -0.117 0.000 0.975 96 G CA 1.259 46.318 45.100 -0.070 0.000 0.642 96 G HN 1.087 nan 8.290 nan 0.000 0.536 97 T N -3.025 111.433 114.554 -0.161 0.000 3.051 97 T HA 0.433 4.783 4.350 -0.000 0.000 0.255 97 T C 2.442 177.005 174.700 -0.229 0.000 1.085 97 T CA 1.774 63.796 62.100 -0.131 0.000 1.109 97 T CB 0.299 69.126 68.868 -0.068 0.000 0.921 97 T HN 2.187 nan 8.240 nan 0.000 0.488 98 G N 1.574 110.071 108.800 -0.505 0.000 2.175 98 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 98 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 98 G C 0.799 175.625 174.900 -0.123 0.000 0.982 98 G CA 0.381 45.197 45.100 -0.472 0.000 0.641 98 G HN 0.579 nan 8.290 nan 0.000 0.527 99 K N 0.214 120.565 120.400 -0.080 0.000 2.360 99 K HA 0.361 4.681 4.320 -0.000 0.000 0.196 99 K C 1.676 178.298 176.600 0.036 0.000 1.049 99 K CA 0.385 56.676 56.287 0.006 0.000 1.049 99 K CB 1.068 33.576 32.500 0.014 0.000 0.881 99 K HN 0.367 nan 8.250 nan 0.000 0.542 100 G N 0.712 109.522 108.800 0.017 0.000 2.641 100 G HA2 0.586 4.546 3.960 -0.000 0.000 0.239 100 G HA3 0.586 4.546 3.960 -0.000 0.000 0.239 100 G C -0.180 174.797 174.900 0.128 0.000 1.402 100 G CA -0.067 45.069 45.100 0.061 0.000 1.046 100 G HN 0.246 nan 8.290 nan 0.000 0.565 101 G N -1.367 107.543 108.800 0.183 0.000 2.576 101 G HA2 0.470 4.430 3.960 -0.000 0.000 0.686 101 G HA3 0.470 4.430 3.960 -0.000 0.000 0.686 101 G C -0.726 174.302 174.900 0.213 0.000 1.242 101 G CA 0.006 45.283 45.100 0.295 0.000 0.819 101 G HN 1.242 nan 8.290 nan 0.000 0.655 102 K N -1.202 119.296 120.400 0.162 0.000 2.533 102 K HA 0.864 5.184 4.320 -0.000 0.000 0.272 102 K C 0.003 176.533 176.600 -0.116 0.000 0.985 102 K CA -0.325 55.967 56.287 0.008 0.000 0.876 102 K CB 1.834 34.325 32.500 -0.015 0.000 1.452 102 K HN 1.541 nan 8.250 nan 0.000 0.439 103 S N 0.174 115.851 115.700 -0.039 0.000 2.664 103 S HA 0.332 4.802 4.470 -0.000 0.000 0.304 103 S C 1.289 175.712 174.600 -0.295 0.000 1.099 103 S CA -0.875 57.276 58.200 -0.082 0.000 1.003 103 S CB 0.579 63.958 63.200 0.297 0.000 1.092 103 S HN 0.846 nan 8.310 nan 0.000 0.525 104 I N -1.893 118.344 120.570 -0.555 0.000 2.916 104 I HA 0.057 4.226 4.170 -0.000 0.000 0.267 104 I C 0.328 176.089 176.117 -0.593 0.000 1.263 104 I CA 0.767 61.699 61.300 -0.613 0.000 1.471 104 I CB -0.557 37.011 38.000 -0.720 0.000 1.089 104 I HN 0.605 nan 8.210 nan 0.000 0.468 105 Y N 2.582 122.790 120.300 -0.154 0.000 2.532 105 Y HA 0.565 5.115 4.550 -0.000 0.000 0.283 105 Y C 1.530 177.411 175.900 -0.032 0.000 1.181 105 Y CA -0.000 58.043 58.100 -0.094 0.000 1.256 105 Y CB -0.523 37.869 38.460 -0.113 0.000 1.112 105 Y HN 0.416 nan 8.280 nan 0.000 0.521 106 G N 0.330 109.150 108.800 0.033 0.000 2.503 106 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.235 106 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.235 106 G C 0.846 175.765 174.900 0.031 0.000 1.179 106 G CA 0.211 45.327 45.100 0.027 0.000 0.944 106 G HN 0.270 nan 8.290 nan 0.000 0.580 107 E N -1.407 118.791 120.200 -0.003 0.000 2.075 107 E HA 0.198 4.548 4.350 -0.000 0.000 0.190 107 E C -0.023 176.499 176.600 -0.129 0.000 0.969 107 E CA 0.808 57.111 56.400 -0.161 0.000 0.815 107 E CB 0.175 29.660 29.700 -0.359 0.000 0.776 107 E HN 0.369 nan 8.360 nan 0.000 0.457 108 Y N -1.301 119.098 120.300 0.166 0.000 2.588 108 Y HA 0.343 4.893 4.550 -0.000 0.000 0.343 108 Y C -0.543 175.512 175.900 0.258 0.000 1.065 108 Y CA -1.546 56.642 58.100 0.147 0.000 1.038 108 Y CB 1.463 39.948 38.460 0.041 0.000 1.297 108 Y HN -0.051 nan 8.280 nan 0.000 0.467 109 F N -0.871 119.206 119.950 0.212 0.000 2.643 109 F HA 0.675 5.202 4.527 -0.000 0.000 0.314 109 F C -0.379 175.428 175.800 0.012 0.000 1.096 109 F CA -1.417 56.623 58.000 0.067 0.000 0.953 109 F CB 1.075 40.071 39.000 -0.006 0.000 1.345 109 F HN 0.423 nan 8.300 nan 0.000 0.468 110 E N 0.841 121.101 120.200 0.101 0.000 2.438 110 E HA 0.017 4.367 4.350 -0.000 0.000 0.261 110 E C -0.971 175.582 176.600 -0.079 0.000 1.103 110 E CA -0.153 56.240 56.400 -0.011 0.000 0.959 110 E CB 0.297 30.010 29.700 0.021 0.000 0.958 110 E HN 0.611 nan 8.360 nan 0.000 0.447 111 D N 1.714 122.060 120.400 -0.090 0.000 2.399 111 D HA 0.060 4.700 4.640 -0.000 0.000 0.241 111 D C -0.353 175.954 176.300 0.010 0.000 1.133 111 D CA 0.418 54.380 54.000 -0.062 0.000 0.890 111 D CB 0.483 41.247 40.800 -0.060 0.000 1.201 111 D HN 0.407 nan 8.370 nan 0.000 0.432 112 E N 1.340 121.567 120.200 0.045 0.000 2.683 112 E HA 0.217 4.567 4.350 -0.000 0.000 0.224 112 E C -0.352 176.287 176.600 0.065 0.000 1.046 112 E CA -0.578 55.861 56.400 0.064 0.000 0.811 112 E CB 0.835 30.593 29.700 0.096 0.000 1.296 112 E HN 0.195 nan 8.360 nan 0.000 0.421 113 I N 2.276 122.872 120.570 0.042 0.000 2.441 113 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 113 I C 0.105 176.234 176.117 0.019 0.000 1.049 113 I CA -0.370 60.952 61.300 0.036 0.000 1.381 113 I CB 0.487 38.503 38.000 0.027 0.000 1.409 113 I HN 0.336 nan 8.210 nan 0.000 0.523 114 N N 6.222 124.918 118.700 -0.007 0.000 2.410 114 N HA 0.161 4.901 4.740 -0.000 0.000 0.287 114 N C 0.784 176.243 175.510 -0.084 0.000 1.044 114 N CA -0.526 52.491 53.050 -0.056 0.000 0.881 114 N CB 2.268 40.678 38.487 -0.130 0.000 1.405 114 N HN 0.486 nan 8.380 nan 0.000 0.490 115 K N 0.795 121.157 120.400 -0.064 0.000 2.286 115 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 115 K C 0.437 176.977 176.600 -0.099 0.000 1.045 115 K CA 1.479 57.731 56.287 -0.058 0.000 0.935 115 K CB 0.170 32.650 32.500 -0.033 0.000 0.737 115 K HN 0.328 nan 8.250 nan 0.000 0.460 116 E N 0.697 120.788 120.200 -0.181 0.000 2.435 116 E HA 0.128 4.478 4.350 -0.000 0.000 0.195 116 E C -0.122 176.324 176.600 -0.257 0.000 1.029 116 E CA 0.415 56.670 56.400 -0.241 0.000 0.865 116 E CB 0.183 29.633 29.700 -0.418 0.000 0.833 116 E HN 0.259 nan 8.360 nan 0.000 0.510 117 L N 1.011 122.094 121.223 -0.233 0.000 2.325 117 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 117 L C -0.221 176.565 176.870 -0.139 0.000 1.004 117 L CA -0.553 54.175 54.840 -0.187 0.000 0.823 117 L CB 1.598 43.560 42.059 -0.161 0.000 1.236 117 L HN -0.170 nan 8.230 nan 0.000 0.415 118 K N 0.614 120.938 120.400 -0.127 0.000 2.444 118 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 118 K C -1.071 175.454 176.600 -0.125 0.000 0.993 118 K CA -1.062 55.169 56.287 -0.093 0.000 0.847 118 K CB 1.953 34.443 32.500 -0.017 0.000 1.340 118 K HN 0.425 nan 8.250 nan 0.000 0.446 119 H N 0.818 119.881 119.070 -0.012 0.000 2.982 119 H HA 0.041 4.597 4.556 -0.000 0.000 0.261 119 H C 0.615 175.925 175.328 -0.030 0.000 1.603 119 H CA 0.061 56.090 56.048 -0.031 0.000 1.398 119 H CB 0.024 29.748 29.762 -0.063 0.000 1.693 119 H HN 0.608 nan 8.280 nan 0.000 0.535 120 T N -1.223 113.357 114.554 0.042 0.000 3.022 120 T HA 0.340 4.690 4.350 -0.000 0.000 0.250 120 T C 1.091 175.798 174.700 0.013 0.000 1.060 120 T CA 0.201 62.316 62.100 0.024 0.000 1.013 120 T CB 0.690 69.559 68.868 0.003 0.000 0.982 120 T HN 0.523 nan 8.240 nan 0.000 0.508 121 G N 0.276 109.079 108.800 0.006 0.000 2.606 121 G HA2 0.608 4.568 3.960 -0.000 0.000 0.300 121 G HA3 0.608 4.568 3.960 -0.000 0.000 0.300 121 G C -1.229 173.654 174.900 -0.028 0.000 1.360 121 G CA -0.546 44.548 45.100 -0.010 0.000 0.783 121 G HN 0.431 nan 8.290 nan 0.000 0.484 122 A N -1.383 121.410 122.820 -0.045 0.000 2.445 122 A HA 0.608 4.928 4.320 -0.000 0.000 0.242 122 A C 1.485 179.020 177.584 -0.082 0.000 1.075 122 A CA 1.317 53.309 52.037 -0.075 0.000 0.777 122 A CB 0.022 18.975 19.000 -0.078 0.000 1.013 122 A HN 2.775 nan 8.150 nan 0.000 0.493 123 G N 0.379 109.110 108.800 -0.116 0.000 2.176 123 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.232 123 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.232 123 G C 0.077 174.903 174.900 -0.124 0.000 0.986 123 G CA 0.133 45.157 45.100 -0.127 0.000 0.643 123 G HN 0.744 nan 8.290 nan 0.000 0.522 124 I N 0.929 121.435 120.570 -0.106 0.000 2.428 124 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 124 I C 0.241 176.261 176.117 -0.163 0.000 1.019 124 I CA -0.872 60.352 61.300 -0.127 0.000 1.351 124 I CB 1.236 39.191 38.000 -0.074 0.000 1.412 124 I HN -0.049 nan 8.210 nan 0.000 0.513 125 L N 5.615 126.624 121.223 -0.356 0.000 2.295 125 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 125 L C -0.052 176.533 176.870 -0.474 0.000 1.035 125 L CA 0.334 54.893 54.840 -0.468 0.000 0.806 125 L CB 1.563 43.043 42.059 -0.966 0.000 1.214 125 L HN 0.492 nan 8.230 nan 0.000 0.426 126 S N 3.261 118.980 115.700 0.031 0.000 2.546 126 S HA 0.683 5.153 4.470 -0.000 0.000 0.274 126 S C -0.680 174.149 174.600 0.382 0.000 1.121 126 S CA -0.814 57.578 58.200 0.320 0.000 0.887 126 S CB 1.027 64.546 63.200 0.533 0.000 1.094 126 S HN 0.395 nan 8.310 nan 0.000 0.474 127 M N 3.085 122.917 119.600 0.385 0.000 2.219 127 M HA 0.271 4.751 4.480 -0.000 0.000 0.353 127 M C 0.695 176.925 176.300 -0.117 0.000 1.304 127 M CA 0.096 55.477 55.300 0.135 0.000 1.115 127 M CB 0.722 33.357 32.600 0.059 0.000 1.664 127 M HN 0.661 nan 8.290 nan 0.000 0.459 128 S N 2.865 118.292 115.700 -0.455 0.000 2.617 128 S HA 0.616 5.086 4.470 -0.000 0.000 0.269 128 S C -0.181 174.384 174.600 -0.059 0.000 1.292 128 S CA -0.373 57.517 58.200 -0.516 0.000 1.010 128 S CB 0.729 63.541 63.200 -0.647 0.000 0.944 128 S HN 0.925 nan 8.310 nan 0.000 0.536 129 N N 0.988 119.727 118.700 0.064 0.000 3.395 129 N HA 0.237 4.977 4.740 -0.000 0.000 0.293 129 N C -1.763 173.745 175.510 -0.004 0.000 1.489 129 N CA -0.814 52.222 53.050 -0.023 0.000 0.871 129 N CB 0.014 38.437 38.487 -0.107 0.000 1.649 129 N HN 0.531 nan 8.380 nan 0.000 0.501 130 N N -1.226 117.407 118.700 -0.112 0.000 2.351 130 N HA 0.544 5.284 4.740 -0.000 0.000 0.254 130 N C -0.310 175.144 175.510 -0.094 0.000 1.241 130 N CA -0.117 52.886 53.050 -0.079 0.000 0.883 130 N CB 1.174 39.598 38.487 -0.105 0.000 1.202 130 N HN 0.922 nan 8.380 nan 0.000 0.512 131 G N 1.089 109.825 108.800 -0.106 0.000 2.384 131 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.668 131 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.668 131 G C -3.115 171.690 174.900 -0.157 0.000 1.280 131 G CA -1.270 43.765 45.100 -0.109 0.000 0.992 131 G HN -0.117 nan 8.290 nan 0.000 0.512 132 P HA 0.200 nan 4.420 nan 0.000 0.266 132 P C 0.163 177.370 177.300 -0.154 0.000 1.195 132 P CA 0.438 63.461 63.100 -0.129 0.000 0.768 132 P CB 0.175 31.825 31.700 -0.084 0.000 0.838 133 N N -0.081 118.521 118.700 -0.164 0.000 2.716 133 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 133 N C -0.334 175.028 175.510 -0.247 0.000 1.033 133 N CA 1.494 54.442 53.050 -0.170 0.000 0.727 133 N CB -2.028 36.407 38.487 -0.085 0.000 0.950 133 N HN 0.577 nan 8.380 nan 0.000 0.541 134 T N -3.408 110.916 114.554 -0.383 0.000 3.483 134 T HA 0.178 4.528 4.350 -0.000 0.000 0.258 134 T C 0.104 174.494 174.700 -0.517 0.000 1.013 134 T CA -0.726 60.939 62.100 -0.725 0.000 1.078 134 T CB 0.331 68.669 68.868 -0.884 0.000 1.111 134 T HN 0.058 nan 8.240 nan 0.000 0.538 135 N N 1.962 120.395 118.700 -0.445 0.000 2.518 135 N HA 0.324 5.064 4.740 -0.000 0.000 0.266 135 N C 0.698 176.122 175.510 -0.143 0.000 1.196 135 N CA 0.192 52.947 53.050 -0.492 0.000 0.947 135 N CB 1.836 39.656 38.487 -1.111 0.000 1.098 135 N HN 0.633 nan 8.380 nan 0.000 0.450 136 S N 0.149 115.913 115.700 0.106 0.000 4.002 136 S HA 0.108 4.578 4.470 -0.000 0.000 0.167 136 S C 0.944 175.741 174.600 0.328 0.000 0.914 136 S CA 0.049 58.441 58.200 0.321 0.000 1.110 136 S CB 0.025 63.419 63.200 0.323 0.000 1.714 136 S HN 0.515 nan 8.310 nan 0.000 0.858 137 S N 0.215 116.102 115.700 0.311 0.000 2.787 137 S HA 0.382 4.852 4.470 -0.000 0.000 0.255 137 S C 0.010 174.975 174.600 0.608 0.000 1.051 137 S CA -0.515 57.953 58.200 0.446 0.000 1.124 137 S CB -0.127 63.319 63.200 0.411 0.000 1.104 137 S HN 0.515 nan 8.310 nan 0.000 0.623 138 Q N 1.163 121.193 119.800 0.383 0.000 2.259 138 Q HA 0.631 4.971 4.340 -0.000 0.000 0.249 138 Q C -0.930 175.190 176.000 0.201 0.000 0.914 138 Q CA -0.463 55.501 55.803 0.269 0.000 0.904 138 Q CB 1.000 29.825 28.738 0.145 0.000 1.213 138 Q HN 0.644 nan 8.270 nan 0.000 0.428 139 F N -0.987 118.958 119.950 -0.008 0.000 2.685 139 F HA 0.707 5.234 4.527 -0.000 0.000 0.315 139 F C -1.467 174.193 175.800 -0.234 0.000 1.126 139 F CA -1.429 56.486 58.000 -0.141 0.000 0.950 139 F CB 0.896 39.994 39.000 0.164 0.000 1.360 139 F HN 0.235 nan 8.300 nan 0.000 0.469 140 F N 1.198 121.222 119.950 0.123 0.000 2.541 140 F HA 0.734 5.260 4.527 -0.000 0.000 0.331 140 F C -0.239 175.588 175.800 0.044 0.000 1.057 140 F CA -1.539 56.414 58.000 -0.079 0.000 0.975 140 F CB 1.538 40.414 39.000 -0.206 0.000 1.246 140 F HN 0.300 nan 8.300 nan 0.000 0.484 141 I N 1.198 121.864 120.570 0.160 0.000 2.389 141 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 141 I C -0.078 175.962 176.117 -0.129 0.000 0.999 141 I CA -0.743 60.556 61.300 -0.001 0.000 1.129 141 I CB 1.842 39.784 38.000 -0.097 0.000 1.288 141 I HN 0.680 nan 8.210 nan 0.000 0.444 142 T N 3.689 118.159 114.554 -0.140 0.000 2.868 142 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 142 T C 0.508 175.090 174.700 -0.197 0.000 1.028 142 T CA -0.471 61.496 62.100 -0.220 0.000 1.059 142 T CB 1.407 70.188 68.868 -0.144 0.000 0.991 142 T HN 0.520 nan 8.240 nan 0.000 0.531 143 L N 0.651 121.754 121.223 -0.201 0.000 2.858 143 L HA 0.600 4.940 4.340 -0.000 0.000 0.251 143 L C 0.775 177.592 176.870 -0.089 0.000 1.149 143 L CA -0.259 54.495 54.840 -0.143 0.000 0.955 143 L CB 0.012 41.987 42.059 -0.139 0.000 1.289 143 L HN 0.990 nan 8.230 nan 0.000 0.542 144 A N -0.535 122.241 122.820 -0.074 0.000 2.566 144 A HA 0.679 4.999 4.320 -0.000 0.000 0.290 144 A C -2.893 174.679 177.584 -0.019 0.000 1.071 144 A CA -0.922 51.096 52.037 -0.031 0.000 0.658 144 A CB 0.613 19.611 19.000 -0.002 0.000 1.285 144 A HN -0.225 nan 8.150 nan 0.000 0.427 145 P HA 0.369 nan 4.420 nan 0.000 0.265 145 P C -0.789 176.534 177.300 0.038 0.000 1.193 145 P CA 0.552 63.666 63.100 0.024 0.000 0.765 145 P CB 0.192 31.907 31.700 0.025 0.000 0.823 146 L N 5.561 126.802 121.223 0.031 0.000 2.594 146 L HA 0.247 4.587 4.340 -0.000 0.000 0.245 146 L C -1.415 175.427 176.870 -0.047 0.000 1.460 146 L CA -1.494 53.344 54.840 -0.003 0.000 0.865 146 L CB 1.616 43.572 42.059 -0.172 0.000 1.131 146 L HN 0.186 nan 8.230 nan 0.000 0.506 147 P HA -0.232 nan 4.420 nan 0.000 0.218 147 P C 1.372 178.693 177.300 0.035 0.000 1.146 147 P CA 1.460 64.594 63.100 0.057 0.000 0.813 147 P CB -0.175 31.567 31.700 0.070 0.000 0.778 148 H N -0.147 118.927 119.070 0.005 0.000 2.518 148 H HA -0.003 4.553 4.556 -0.000 0.000 0.289 148 H C 1.547 176.882 175.328 0.012 0.000 1.051 148 H CA 0.710 56.762 56.048 0.006 0.000 1.280 148 H CB -0.974 28.784 29.762 -0.007 0.000 1.380 148 H HN 0.187 nan 8.280 nan 0.000 0.566 149 L N 0.650 121.549 121.223 -0.541 0.000 2.375 149 L HA 0.049 4.389 4.340 -0.000 0.000 0.215 149 L C 0.155 177.001 176.870 -0.040 0.000 1.108 149 L CA -0.106 54.497 54.840 -0.395 0.000 0.830 149 L CB -0.181 41.321 42.059 -0.928 0.000 0.959 149 L HN -0.013 nan 8.230 nan 0.000 0.457 150 D N 1.424 121.883 120.400 0.099 0.000 2.586 150 D HA 0.157 4.797 4.640 -0.000 0.000 0.234 150 D C 1.273 177.664 176.300 0.150 0.000 1.132 150 D CA 1.510 55.664 54.000 0.257 0.000 0.860 150 D CB 0.908 41.803 40.800 0.158 0.000 1.159 150 D HN 0.341 nan 8.370 nan 0.000 0.490 151 G N 2.662 111.551 108.800 0.149 0.000 2.217 151 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.246 151 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.246 151 G C 1.128 176.053 174.900 0.042 0.000 0.990 151 G CA 0.460 45.605 45.100 0.075 0.000 0.627 151 G HN 0.516 nan 8.290 nan 0.000 0.522 152 K N -0.210 120.218 120.400 0.047 0.000 2.391 152 K HA 0.251 4.571 4.320 -0.000 0.000 0.197 152 K C 0.347 176.747 176.600 -0.333 0.000 1.087 152 K CA 0.069 56.280 56.287 -0.127 0.000 1.012 152 K CB 0.425 32.829 32.500 -0.161 0.000 0.925 152 K HN 0.541 nan 8.250 nan 0.000 0.547 153 H N -0.136 119.034 119.070 0.167 0.000 2.600 153 H HA 0.192 4.748 4.556 -0.000 0.000 0.357 153 H C -0.754 174.714 175.328 0.232 0.000 1.106 153 H CA -0.631 55.550 56.048 0.222 0.000 1.193 153 H CB 2.045 32.023 29.762 0.362 0.000 1.594 153 H HN -0.170 nan 8.280 nan 0.000 0.526 154 T N 4.387 119.101 114.554 0.267 0.000 2.743 154 T HA 0.186 4.536 4.350 -0.000 0.000 0.290 154 T C 1.126 176.013 174.700 0.312 0.000 0.908 154 T CA -0.258 61.975 62.100 0.222 0.000 1.092 154 T CB -0.505 68.454 68.868 0.151 0.000 0.882 154 T HN 0.275 nan 8.240 nan 0.000 0.531 155 I N 4.684 125.363 120.570 0.182 0.000 2.471 155 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 155 I C 0.791 177.040 176.117 0.220 0.000 1.079 155 I CA 0.042 61.392 61.300 0.083 0.000 1.398 155 I CB 0.456 38.401 38.000 -0.092 0.000 1.403 155 I HN 0.762 nan 8.210 nan 0.000 0.530 156 F N 4.239 124.152 119.950 -0.061 0.000 2.925 156 F HA 0.798 5.325 4.527 -0.000 0.000 0.355 156 F C 0.171 175.660 175.800 -0.519 0.000 1.073 156 F CA -0.269 57.645 58.000 -0.142 0.000 1.127 156 F CB 0.002 38.897 39.000 -0.176 0.000 1.123 156 F HN 0.352 nan 8.300 nan 0.000 0.551 157 A N 1.386 123.447 122.820 -1.264 0.000 2.536 157 A HA 0.868 5.188 4.320 -0.000 0.000 0.293 157 A C -1.348 175.622 177.584 -1.023 0.000 1.119 157 A CA -0.805 50.403 52.037 -1.383 0.000 0.654 157 A CB 1.340 19.719 19.000 -1.035 0.000 1.291 157 A HN 0.537 nan 8.150 nan 0.000 0.439 158 R N -0.829 119.272 120.500 -0.664 0.000 2.680 158 R HA 0.687 5.027 4.340 -0.000 0.000 0.269 158 R C -1.738 174.481 176.300 -0.135 0.000 1.026 158 R CA -0.734 55.191 56.100 -0.292 0.000 0.889 158 R CB 1.079 31.328 30.300 -0.085 0.000 1.241 158 R HN 0.586 nan 8.270 nan 0.000 0.463 159 V N 2.932 122.805 119.914 -0.068 0.000 2.450 159 V HA 0.071 4.190 4.120 -0.000 0.000 0.281 159 V C 0.911 177.042 176.094 0.062 0.000 1.019 159 V CA 0.897 63.216 62.300 0.031 0.000 1.062 159 V CB 0.967 32.758 31.823 -0.054 0.000 0.979 159 V HN 1.015 nan 8.190 nan 0.000 0.477 160 S N 3.229 119.005 115.700 0.128 0.000 2.512 160 S HA 0.276 4.746 4.470 -0.000 0.000 0.216 160 S C 0.391 175.051 174.600 0.101 0.000 1.006 160 S CA -0.291 57.992 58.200 0.139 0.000 0.915 160 S CB 0.268 63.616 63.200 0.246 0.000 0.824 160 S HN 0.648 nan 8.310 nan 0.000 0.497 161 K N 1.203 121.667 120.400 0.108 0.000 2.535 161 K HA 0.387 4.707 4.320 -0.000 0.000 0.251 161 K C -1.300 175.359 176.600 0.099 0.000 0.942 161 K CA -0.432 55.902 56.287 0.077 0.000 0.798 161 K CB 0.922 33.454 32.500 0.054 0.000 1.267 161 K HN -0.018 nan 8.250 nan 0.000 0.434 162 N N 4.058 122.793 118.700 0.058 0.000 2.806 162 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 162 N C 0.344 175.862 175.510 0.012 0.000 1.081 162 N CA 0.489 53.571 53.050 0.052 0.000 0.680 162 N CB -0.477 38.062 38.487 0.087 0.000 0.941 162 N HN 0.731 nan 8.380 nan 0.000 0.554 163 M N -0.750 118.832 119.600 -0.030 0.000 2.337 163 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 163 M C 1.714 177.957 176.300 -0.095 0.000 1.067 163 M CA 1.760 57.004 55.300 -0.094 0.000 1.074 163 M CB -1.200 31.354 32.600 -0.076 0.000 1.395 163 M HN 0.404 nan 8.290 nan 0.000 0.431 164 T N -0.276 114.251 114.554 -0.046 0.000 2.737 164 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 164 T C 1.945 176.617 174.700 -0.048 0.000 1.040 164 T CA 1.623 63.701 62.100 -0.037 0.000 1.142 164 T CB -0.657 68.207 68.868 -0.007 0.000 0.861 164 T HN 0.588 nan 8.240 nan 0.000 0.456 165 C N 1.357 120.633 119.300 -0.040 0.000 2.429 165 C HA -0.051 4.409 4.460 -0.000 0.000 0.277 165 C C 2.483 177.385 174.990 -0.147 0.000 1.262 165 C CA 0.210 59.213 59.018 -0.025 0.000 1.733 165 C CB -1.444 26.353 27.740 0.095 0.000 2.010 165 C HN 0.432 nan 8.230 nan 0.000 0.483 166 I N 1.230 121.623 120.570 -0.296 0.000 2.264 166 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 166 I C 2.441 178.414 176.117 -0.239 0.000 1.111 166 I CA 1.661 62.733 61.300 -0.379 0.000 1.382 166 I CB -1.695 36.039 38.000 -0.443 0.000 1.060 166 I HN 0.522 nan 8.210 nan 0.000 0.418 167 E N 0.424 120.527 120.200 -0.161 0.000 2.107 167 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 167 E C 1.888 178.436 176.600 -0.087 0.000 0.982 167 E CA 0.724 57.056 56.400 -0.114 0.000 0.809 167 E CB -0.062 29.590 29.700 -0.081 0.000 0.756 167 E HN 0.453 nan 8.360 nan 0.000 0.459 168 N N 0.866 119.526 118.700 -0.066 0.000 2.120 168 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 168 N C 1.793 177.278 175.510 -0.042 0.000 1.024 168 N CA 0.929 53.962 53.050 -0.029 0.000 0.852 168 N CB -0.128 38.362 38.487 0.006 0.000 1.003 168 N HN 0.188 nan 8.380 nan 0.000 0.424 169 I N 0.786 121.300 120.570 -0.094 0.000 2.286 169 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 169 I C 2.021 178.046 176.117 -0.154 0.000 1.115 169 I CA 0.894 62.111 61.300 -0.137 0.000 1.392 169 I CB -0.206 37.633 38.000 -0.268 0.000 1.065 169 I HN 0.070 nan 8.210 nan 0.000 0.418 170 A N 0.194 122.920 122.820 -0.156 0.000 2.119 170 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 170 A C 2.351 179.880 177.584 -0.091 0.000 1.153 170 A CA 1.495 53.452 52.037 -0.135 0.000 0.692 170 A CB -0.517 18.402 19.000 -0.135 0.000 0.799 170 A HN 0.511 nan 8.150 nan 0.000 0.458 171 S N -0.917 114.742 115.700 -0.070 0.000 2.527 171 S HA 0.137 4.607 4.470 -0.000 0.000 0.222 171 S C 0.530 175.109 174.600 -0.036 0.000 0.985 171 S CA 0.181 58.357 58.200 -0.040 0.000 0.921 171 S CB -0.558 62.632 63.200 -0.017 0.000 0.772 171 S HN 0.095 nan 8.310 nan 0.000 0.529 172 V N 2.715 122.586 119.914 -0.072 0.000 2.686 172 V HA 0.176 4.296 4.120 -0.000 0.000 0.295 172 V C 0.559 176.578 176.094 -0.124 0.000 1.055 172 V CA -0.420 61.810 62.300 -0.115 0.000 1.050 172 V CB 1.086 32.742 31.823 -0.278 0.000 0.984 172 V HN 0.527 nan 8.190 nan 0.000 0.482 173 Q N 1.996 121.740 119.800 -0.093 0.000 2.432 173 Q HA 0.353 4.693 4.340 -0.000 0.000 0.264 173 Q C 0.196 176.138 176.000 -0.096 0.000 1.035 173 Q CA 0.218 55.983 55.803 -0.063 0.000 0.908 173 Q CB 0.949 29.682 28.738 -0.008 0.000 1.280 173 Q HN 0.979 nan 8.270 nan 0.000 0.455 174 T N -2.324 112.196 114.554 -0.057 0.000 2.896 174 T HA 0.506 4.856 4.350 -0.000 0.000 0.297 174 T C 0.038 174.726 174.700 -0.020 0.000 1.108 174 T CA -0.895 61.176 62.100 -0.049 0.000 1.004 174 T CB 1.502 70.345 68.868 -0.043 0.000 1.159 174 T HN 0.655 nan 8.240 nan 0.000 0.499 175 T N -0.796 113.752 114.554 -0.009 0.000 2.732 175 T HA 0.554 4.903 4.350 -0.000 0.000 0.287 175 T C 1.826 176.528 174.700 0.003 0.000 0.993 175 T CA -0.244 61.858 62.100 0.003 0.000 0.966 175 T CB 0.152 69.027 68.868 0.012 0.000 1.047 175 T HN 1.020 nan 8.240 nan 0.000 0.527 176 A N 0.413 123.236 122.820 0.006 0.000 2.067 176 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 176 A C 2.250 179.838 177.584 0.006 0.000 1.158 176 A CA 1.499 53.538 52.037 0.003 0.000 0.661 176 A CB -1.344 17.658 19.000 0.003 0.000 0.801 176 A HN 1.058 nan 8.150 nan 0.000 0.452 177 T N -3.536 111.028 114.554 0.016 0.000 3.235 177 T HA 0.256 4.605 4.350 -0.000 0.000 0.251 177 T C 0.282 175.002 174.700 0.034 0.000 1.060 177 T CA 0.331 62.446 62.100 0.026 0.000 0.949 177 T CB -0.865 68.023 68.868 0.035 0.000 1.020 177 T HN 0.607 nan 8.240 nan 0.000 0.564 178 N N -0.257 118.455 118.700 0.020 0.000 2.882 178 N HA -0.142 4.597 4.740 -0.000 0.000 0.249 178 N C -0.344 175.174 175.510 0.014 0.000 1.079 178 N CA 0.523 53.582 53.050 0.014 0.000 0.800 178 N CB -1.145 37.356 38.487 0.024 0.000 1.124 178 N HN 0.547 nan 8.380 nan 0.000 0.557 179 K N 1.193 121.605 120.400 0.020 0.000 2.156 179 K HA 0.390 4.710 4.320 -0.000 0.000 0.271 179 K C -2.643 173.945 176.600 -0.020 0.000 0.995 179 K CA -2.015 54.285 56.287 0.022 0.000 0.890 179 K CB 1.056 33.585 32.500 0.048 0.000 1.073 179 K HN -0.219 nan 8.250 nan 0.000 0.454 180 P HA -0.031 nan 4.420 nan 0.000 0.268 180 P C 0.551 177.770 177.300 -0.135 0.000 1.205 180 P CA 0.038 63.046 63.100 -0.153 0.000 0.771 180 P CB 0.346 31.917 31.700 -0.215 0.000 0.858 181 I N 0.620 121.097 120.570 -0.154 0.000 2.614 181 I HA -0.011 4.159 4.170 -0.000 0.000 0.258 181 I C 0.373 176.541 176.117 0.084 0.000 1.189 181 I CA 0.973 62.261 61.300 -0.019 0.000 1.462 181 I CB -0.692 37.330 38.000 0.038 0.000 1.092 181 I HN 0.090 nan 8.210 nan 0.000 0.442 182 F N -0.454 119.523 119.950 0.044 0.000 2.611 182 F HA 0.696 5.223 4.527 -0.000 0.000 0.324 182 F C -0.647 175.190 175.800 0.062 0.000 1.061 182 F CA -1.679 56.349 58.000 0.047 0.000 0.954 182 F CB 0.184 39.209 39.000 0.041 0.000 1.301 182 F HN -0.305 nan 8.300 nan 0.000 0.482 183 D N 2.080 122.664 120.400 0.307 0.000 2.389 183 D HA 0.360 5.000 4.640 -0.000 0.000 0.247 183 D C -0.523 175.918 176.300 0.235 0.000 1.128 183 D CA 0.354 54.468 54.000 0.190 0.000 0.884 183 D CB 1.170 42.062 40.800 0.155 0.000 1.194 183 D HN 0.500 nan 8.370 nan 0.000 0.441 184 L N 3.290 124.618 121.223 0.176 0.000 2.319 184 L HA 0.419 4.759 4.340 -0.000 0.000 0.281 184 L C 0.246 177.285 176.870 0.281 0.000 1.005 184 L CA -0.761 54.243 54.840 0.273 0.000 0.828 184 L CB 0.869 43.094 42.059 0.276 0.000 1.227 184 L HN 0.264 nan 8.230 nan 0.000 0.415 185 K N 2.941 123.479 120.400 0.230 0.000 2.469 185 K HA 0.628 4.948 4.320 -0.000 0.000 0.254 185 K C -0.885 175.779 176.600 0.106 0.000 0.939 185 K CA -0.846 55.479 56.287 0.064 0.000 0.812 185 K CB 2.482 35.008 32.500 0.042 0.000 1.301 185 K HN 0.352 nan 8.250 nan 0.000 0.433 186 I N 4.303 124.854 120.570 -0.031 0.000 2.494 186 I HA -0.049 4.121 4.170 -0.000 0.000 0.289 186 I C 1.163 177.323 176.117 0.071 0.000 1.106 186 I CA -0.283 61.055 61.300 0.063 0.000 1.369 186 I CB 0.166 38.181 38.000 0.025 0.000 1.410 186 I HN 0.590 nan 8.210 nan 0.000 0.523 187 L N 6.700 127.989 121.223 0.110 0.000 2.005 187 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 187 L C 1.085 177.988 176.870 0.055 0.000 1.072 187 L CA 1.327 56.213 54.840 0.075 0.000 0.744 187 L CB -0.362 41.749 42.059 0.088 0.000 0.895 187 L HN 0.698 nan 8.230 nan 0.000 0.433 188 R N -1.632 118.928 120.500 0.099 0.000 2.756 188 R HA 0.496 4.836 4.340 -0.000 0.000 0.273 188 R C -1.127 175.288 176.300 0.191 0.000 1.030 188 R CA -0.611 55.535 56.100 0.076 0.000 0.887 188 R CB 1.029 31.310 30.300 -0.031 0.000 1.274 188 R HN -0.093 nan 8.270 nan 0.000 0.461 189 T N -1.896 112.731 114.554 0.122 0.000 2.908 189 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 189 T C -0.596 174.193 174.700 0.148 0.000 1.034 189 T CA -0.820 61.362 62.100 0.136 0.000 1.010 189 T CB 1.904 70.772 68.868 0.001 0.000 1.068 189 T HN 0.448 nan 8.240 nan 0.000 0.481 190 S N 0.359 116.185 115.700 0.209 0.000 2.521 190 S HA 0.766 5.235 4.470 -0.000 0.000 0.295 190 S C -0.629 174.034 174.600 0.105 0.000 1.098 190 S CA -0.476 57.839 58.200 0.191 0.000 0.999 190 S CB 1.867 65.305 63.200 0.396 0.000 1.034 190 S HN 0.955 nan 8.310 nan 0.000 0.483 191 T N 0.000 114.601 114.554 0.079 0.000 3.816 191 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 191 T CA 0.000 62.171 62.100 0.119 0.000 1.349 191 T CB 0.000 68.936 68.868 0.113 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658