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 1eex_1_G DATA FIRST_RESID 37 DATA SEQUENCE SARVSDYPLA NKHPEWVKTA TNKTLDDFTL ENVLSNKVTA QDMRITPETL DATA SEQUENCE RLQASIAKDA GRDRLAMNFE RAAELTAVPD DRILEIYNAL RPYRSTKEEL DATA SEQUENCE LAIADDLESR YQAKICAAFV REAATLYVER KKLKGDD 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.625 174.600 0.041 0.000 1.055 37 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 37 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 38 A N 4.980 127.845 122.820 0.074 0.000 2.462 38 A HA 0.735 5.055 4.320 -0.000 0.000 0.243 38 A C 0.518 178.198 177.584 0.159 0.000 1.076 38 A CA -0.109 52.048 52.037 0.200 0.000 0.773 38 A CB 0.336 19.505 19.000 0.282 0.000 1.010 38 A HN 0.840 nan 8.150 nan 0.000 0.493 39 R N 0.602 121.207 120.500 0.175 0.000 2.950 39 R HA 0.417 4.757 4.340 -0.000 0.000 0.253 39 R C 1.202 177.583 176.300 0.134 0.000 1.168 39 R CA -0.157 56.018 56.100 0.125 0.000 1.014 39 R CB 1.297 31.659 30.300 0.102 0.000 1.228 39 R HN 0.713 nan 8.270 nan 0.000 0.487 40 V N -0.974 118.992 119.914 0.086 0.000 2.913 40 V HA -0.164 3.956 4.120 -0.000 0.000 0.260 40 V C 1.708 177.878 176.094 0.127 0.000 1.098 40 V CA 2.117 64.466 62.300 0.082 0.000 1.121 40 V CB -0.525 31.304 31.823 0.011 0.000 0.714 40 V HN 0.819 nan 8.190 nan 0.000 0.487 41 S N -0.015 115.751 115.700 0.110 0.000 2.447 41 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 41 S C 1.455 176.129 174.600 0.123 0.000 1.006 41 S CA 1.326 59.587 58.200 0.101 0.000 0.957 41 S CB -0.583 62.669 63.200 0.086 0.000 0.773 41 S HN 0.697 nan 8.310 nan 0.000 0.507 42 D N -0.196 120.315 120.400 0.186 0.000 2.349 42 D HA 0.129 4.769 4.640 -0.000 0.000 0.224 42 D C -0.120 176.279 176.300 0.164 0.000 1.029 42 D CA 0.242 54.376 54.000 0.224 0.000 0.879 42 D CB 0.012 41.003 40.800 0.318 0.000 0.906 42 D HN 0.555 nan 8.370 nan 0.000 0.528 43 Y N 1.526 121.847 120.300 0.035 0.000 2.352 43 Y HA 0.347 4.897 4.550 -0.000 0.000 0.326 43 Y C -2.389 173.495 175.900 -0.027 0.000 1.166 43 Y CA -2.377 55.731 58.100 0.013 0.000 1.182 43 Y CB 1.364 39.847 38.460 0.039 0.000 1.216 43 Y HN -0.233 nan 8.280 nan 0.000 0.474 44 P HA 0.135 nan 4.420 nan 0.000 0.275 44 P C 0.517 177.586 177.300 -0.386 0.000 1.227 44 P CA -0.005 62.548 63.100 -0.912 0.000 0.781 44 P CB 1.008 32.252 31.700 -0.761 0.000 0.906 45 L N 2.027 123.098 121.223 -0.254 0.000 2.042 45 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 45 L C 2.332 179.096 176.870 -0.176 0.000 1.076 45 L CA 2.140 56.902 54.840 -0.131 0.000 0.749 45 L CB -1.044 41.018 42.059 0.006 0.000 0.893 45 L HN 0.444 nan 8.230 nan 0.000 0.432 46 A N 0.053 122.768 122.820 -0.174 0.000 1.978 46 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 46 A C 2.010 179.496 177.584 -0.164 0.000 1.170 46 A CA 1.975 53.928 52.037 -0.141 0.000 0.636 46 A CB -0.418 18.505 19.000 -0.128 0.000 0.810 46 A HN 0.500 nan 8.150 nan 0.000 0.448 47 N N -0.779 117.794 118.700 -0.212 0.000 2.368 47 N HA -0.008 4.732 4.740 -0.000 0.000 0.178 47 N C 1.471 176.814 175.510 -0.278 0.000 1.021 47 N CA 0.911 53.837 53.050 -0.206 0.000 0.875 47 N CB -0.136 38.237 38.487 -0.190 0.000 1.020 47 N HN 0.383 nan 8.380 nan 0.000 0.433 48 K N 0.383 120.559 120.400 -0.373 0.000 2.098 48 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 48 K C 0.109 176.129 176.600 -0.966 0.000 1.051 48 K CA 0.911 56.818 56.287 -0.634 0.000 0.957 48 K CB 0.100 32.206 32.500 -0.657 0.000 0.738 48 K HN 0.362 nan 8.250 nan 0.000 0.447 49 H N -0.174 118.589 119.070 -0.511 0.000 2.600 49 H HA 0.189 4.745 4.556 -0.000 0.000 0.224 49 H C -2.201 172.883 175.328 -0.407 0.000 1.413 49 H CA -1.494 54.113 56.048 -0.735 0.000 1.401 49 H CB 1.263 29.858 29.762 -1.946 0.000 1.772 49 H HN -0.076 nan 8.280 nan 0.000 0.528 50 P HA -0.177 nan 4.420 nan 0.000 0.217 50 P C 1.142 178.477 177.300 0.057 0.000 1.148 50 P CA 1.309 64.388 63.100 -0.036 0.000 0.828 50 P CB 0.486 32.163 31.700 -0.039 0.000 0.783 51 E N -1.350 118.900 120.200 0.084 0.000 2.153 51 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 51 E C 1.652 178.435 176.600 0.306 0.000 0.988 51 E CA 0.970 57.478 56.400 0.180 0.000 0.811 51 E CB -1.164 28.661 29.700 0.210 0.000 0.746 51 E HN 0.304 nan 8.360 nan 0.000 0.466 52 W N 0.831 122.163 121.300 0.053 0.000 2.392 52 W HA -0.001 4.659 4.660 -0.000 0.000 0.279 52 W C 0.316 176.845 176.519 0.016 0.000 1.225 52 W CA 0.233 57.592 57.345 0.023 0.000 1.233 52 W CB -0.614 28.855 29.460 0.016 0.000 1.122 52 W HN -0.164 nan 8.180 nan 0.000 0.561 53 V N 2.050 122.115 119.914 0.252 0.000 2.320 53 V HA 0.209 4.329 4.120 -0.000 0.000 0.265 53 V C 0.068 176.236 176.094 0.124 0.000 1.048 53 V CA -0.655 61.730 62.300 0.142 0.000 0.865 53 V CB 0.476 32.356 31.823 0.094 0.000 1.043 53 V HN -0.176 nan 8.190 nan 0.000 0.474 54 K N 3.492 123.958 120.400 0.110 0.000 2.535 54 K HA 0.505 4.825 4.320 -0.000 0.000 0.250 54 K C 0.283 176.942 176.600 0.097 0.000 0.948 54 K CA -0.468 55.885 56.287 0.110 0.000 0.796 54 K CB 1.991 34.547 32.500 0.093 0.000 1.216 54 K HN 0.709 nan 8.250 nan 0.000 0.432 55 T N 0.593 115.225 114.554 0.129 0.000 2.715 55 T HA 0.220 4.570 4.350 -0.000 0.000 0.320 55 T C 1.642 176.390 174.700 0.079 0.000 1.046 55 T CA 0.259 62.426 62.100 0.112 0.000 0.983 55 T CB 0.627 69.612 68.868 0.195 0.000 1.183 55 T HN 0.644 nan 8.240 nan 0.000 0.522 56 A N 0.937 123.797 122.820 0.067 0.000 1.968 56 A HA -0.207 4.113 4.320 -0.000 0.000 0.227 56 A C 2.012 179.627 177.584 0.051 0.000 1.381 56 A CA 3.130 55.198 52.037 0.052 0.000 0.697 56 A CB -1.926 17.107 19.000 0.056 0.000 0.836 56 A HN 1.635 nan 8.150 nan 0.000 0.497 57 T N -6.263 108.329 114.554 0.063 0.000 3.516 57 T HA 0.459 4.809 4.350 -0.000 0.000 0.300 57 T C 0.150 174.873 174.700 0.038 0.000 0.995 57 T CA 0.479 62.607 62.100 0.047 0.000 0.982 57 T CB -0.680 68.218 68.868 0.050 0.000 1.199 57 T HN 0.621 nan 8.240 nan 0.000 0.481 58 N N 0.817 119.543 118.700 0.043 0.000 2.800 58 N HA -0.141 4.599 4.740 -0.000 0.000 0.250 58 N C -0.565 174.958 175.510 0.022 0.000 1.078 58 N CA 0.493 53.562 53.050 0.032 0.000 0.804 58 N CB -0.331 38.164 38.487 0.014 0.000 1.135 58 N HN 0.366 nan 8.380 nan 0.000 0.565 59 K N 1.114 121.538 120.400 0.040 0.000 2.144 59 K HA 0.251 4.571 4.320 -0.000 0.000 0.270 59 K C 0.851 177.510 176.600 0.098 0.000 1.005 59 K CA -0.037 56.237 56.287 -0.022 0.000 0.932 59 K CB 1.055 33.437 32.500 -0.197 0.000 1.021 59 K HN 0.196 nan 8.250 nan 0.000 0.462 60 T N -1.727 112.851 114.554 0.040 0.000 2.912 60 T HA 0.321 4.671 4.350 -0.000 0.000 0.280 60 T C 1.752 176.589 174.700 0.228 0.000 0.989 60 T CA -0.807 61.359 62.100 0.111 0.000 0.995 60 T CB 0.570 69.467 68.868 0.048 0.000 1.077 60 T HN 0.405 nan 8.240 nan 0.000 0.531 61 L N 0.110 121.459 121.223 0.209 0.000 2.042 61 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 61 L C 2.279 179.295 176.870 0.242 0.000 1.076 61 L CA 1.506 56.502 54.840 0.262 0.000 0.749 61 L CB -0.552 41.574 42.059 0.113 0.000 0.893 61 L HN 0.677 nan 8.230 nan 0.000 0.432 62 D N -0.378 120.085 120.400 0.106 0.000 2.310 62 D HA -0.140 4.500 4.640 -0.000 0.000 0.212 62 D C 1.590 177.890 176.300 -0.001 0.000 0.965 62 D CA 0.727 54.759 54.000 0.053 0.000 0.879 62 D CB -0.199 40.613 40.800 0.019 0.000 0.921 62 D HN 0.286 nan 8.370 nan 0.000 0.510 63 D N -0.348 120.001 120.400 -0.085 0.000 2.310 63 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 63 D C 0.148 176.212 176.300 -0.392 0.000 0.965 63 D CA 0.357 54.189 54.000 -0.279 0.000 0.879 63 D CB -0.114 40.418 40.800 -0.447 0.000 0.921 63 D HN 0.252 nan 8.370 nan 0.000 0.510 64 F N 1.229 121.176 119.950 -0.005 0.000 2.451 64 F HA 0.181 4.708 4.527 0.000 0.000 0.356 64 F C 1.024 176.819 175.800 -0.008 0.000 1.178 64 F CA -0.455 57.541 58.000 -0.007 0.000 1.210 64 F CB 0.259 39.254 39.000 -0.008 0.000 1.504 64 F HN -0.316 nan 8.300 nan 0.000 0.598 65 T N -0.856 113.741 114.554 0.072 0.000 2.932 65 T HA 0.353 4.703 4.350 -0.000 0.000 0.289 65 T C 0.830 175.557 174.700 0.045 0.000 1.039 65 T CA -0.873 61.255 62.100 0.047 0.000 1.024 65 T CB 1.803 70.675 68.868 0.007 0.000 1.090 65 T HN 0.233 nan 8.240 nan 0.000 0.496 66 L N 0.970 122.213 121.223 0.035 0.000 2.043 66 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 66 L C 2.708 179.588 176.870 0.017 0.000 1.075 66 L CA 1.990 56.846 54.840 0.027 0.000 0.752 66 L CB -1.119 40.952 42.059 0.019 0.000 0.891 66 L HN 1.015 nan 8.230 nan 0.000 0.432 67 E N -1.047 119.157 120.200 0.007 0.000 2.077 67 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 67 E C 1.777 178.373 176.600 -0.007 0.000 0.989 67 E CA 1.342 57.741 56.400 -0.002 0.000 0.800 67 E CB 0.042 29.738 29.700 -0.007 0.000 0.746 67 E HN 0.462 nan 8.360 nan 0.000 0.452 68 N N -0.134 118.557 118.700 -0.015 0.000 2.331 68 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 68 N C 1.687 177.191 175.510 -0.011 0.000 1.019 68 N CA 0.623 53.654 53.050 -0.033 0.000 0.881 68 N CB 0.053 38.492 38.487 -0.082 0.000 0.972 68 N HN 0.051 nan 8.380 nan 0.000 0.435 69 V N 1.090 121.015 119.914 0.019 0.000 2.307 69 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 69 V C 2.261 178.369 176.094 0.022 0.000 1.045 69 V CA 1.172 63.496 62.300 0.039 0.000 1.024 69 V CB -0.377 31.480 31.823 0.057 0.000 0.651 69 V HN 0.233 nan 8.190 nan 0.000 0.449 70 L N 0.633 121.864 121.223 0.015 0.000 2.093 70 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 70 L C 2.426 179.299 176.870 0.004 0.000 1.085 70 L CA 1.729 56.575 54.840 0.010 0.000 0.755 70 L CB -0.454 41.609 42.059 0.007 0.000 0.904 70 L HN 0.534 nan 8.230 nan 0.000 0.435 71 S N -1.495 114.205 115.700 -0.001 0.000 2.593 71 S HA -0.026 4.444 4.470 -0.000 0.000 0.217 71 S C 0.871 175.468 174.600 -0.004 0.000 0.966 71 S CA -0.043 58.154 58.200 -0.005 0.000 0.914 71 S CB -0.201 62.993 63.200 -0.011 0.000 0.776 71 S HN 0.502 nan 8.310 nan 0.000 0.523 72 N N 1.233 119.933 118.700 0.001 0.000 2.741 72 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 72 N C 0.688 176.193 175.510 -0.008 0.000 1.112 72 N CA 1.099 54.151 53.050 0.003 0.000 0.750 72 N CB -1.184 37.306 38.487 0.005 0.000 1.119 72 N HN 0.545 nan 8.380 nan 0.000 0.561 73 K N 0.664 121.051 120.400 -0.023 0.000 2.283 73 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 73 K C 0.199 176.760 176.600 -0.064 0.000 1.048 73 K CA 0.800 57.060 56.287 -0.044 0.000 0.948 73 K CB 0.327 32.793 32.500 -0.056 0.000 0.742 73 K HN 0.105 nan 8.250 nan 0.000 0.458 74 V N 0.962 120.845 119.914 -0.051 0.000 2.656 74 V HA 0.254 4.374 4.120 -0.000 0.000 0.307 74 V C -0.222 175.905 176.094 0.056 0.000 1.051 74 V CA -0.576 61.702 62.300 -0.038 0.000 0.893 74 V CB 2.088 33.818 31.823 -0.156 0.000 0.999 74 V HN 0.430 nan 8.190 nan 0.000 0.426 75 T N 1.319 115.930 114.554 0.095 0.000 2.716 75 T HA 0.672 5.022 4.350 -0.000 0.000 0.286 75 T C 1.122 175.890 174.700 0.112 0.000 1.052 75 T CA 0.065 62.218 62.100 0.090 0.000 1.024 75 T CB 1.700 70.600 68.868 0.052 0.000 1.349 75 T HN 0.788 nan 8.240 nan 0.000 0.525 76 A N 0.553 123.415 122.820 0.070 0.000 1.948 76 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 76 A C 2.346 179.960 177.584 0.051 0.000 1.177 76 A CA 2.219 54.285 52.037 0.049 0.000 0.636 76 A CB -1.306 17.709 19.000 0.026 0.000 0.815 76 A HN 0.922 nan 8.150 nan 0.000 0.449 77 Q N -0.886 118.947 119.800 0.055 0.000 2.224 77 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 77 Q C 0.719 176.764 176.000 0.075 0.000 0.970 77 Q CA 1.391 57.224 55.803 0.050 0.000 0.865 77 Q CB -0.432 28.331 28.738 0.042 0.000 0.922 77 Q HN 0.599 nan 8.270 nan 0.000 0.445 78 D N 0.907 121.382 120.400 0.124 0.000 2.194 78 D HA 0.024 4.664 4.640 -0.000 0.000 0.204 78 D C 0.835 177.277 176.300 0.237 0.000 0.964 78 D CA 0.658 54.776 54.000 0.198 0.000 0.846 78 D CB 0.082 41.033 40.800 0.253 0.000 0.962 78 D HN 0.312 nan 8.370 nan 0.000 0.490 79 M N 1.937 121.617 119.600 0.133 0.000 3.706 79 M HA 0.104 4.584 4.480 -0.000 0.000 0.204 79 M C -0.400 175.842 176.300 -0.098 0.000 1.455 79 M CA 0.462 55.695 55.300 -0.111 0.000 1.659 79 M CB -0.100 32.408 32.600 -0.154 0.000 1.076 79 M HN -0.310 nan 8.290 nan 0.000 0.577 80 R N 1.337 121.807 120.500 -0.050 0.000 2.538 80 R HA 0.483 4.823 4.340 -0.000 0.000 0.292 80 R C -0.720 175.554 176.300 -0.044 0.000 1.008 80 R CA -0.833 55.242 56.100 -0.043 0.000 0.896 80 R CB 2.460 32.754 30.300 -0.010 0.000 1.187 80 R HN 0.419 nan 8.270 nan 0.000 0.440 81 I N 2.400 122.932 120.570 -0.063 0.000 2.813 81 I HA -0.040 4.130 4.170 -0.000 0.000 0.287 81 I C 0.588 176.683 176.117 -0.036 0.000 1.196 81 I CA 0.586 61.852 61.300 -0.058 0.000 1.421 81 I CB 0.920 38.871 38.000 -0.081 0.000 1.365 81 I HN 0.707 nan 8.210 nan 0.000 0.591 82 T N 4.438 118.978 114.554 -0.024 0.000 2.934 82 T HA 0.430 4.780 4.350 -0.000 0.000 0.283 82 T C -1.716 172.970 174.700 -0.023 0.000 1.005 82 T CA -1.601 60.492 62.100 -0.013 0.000 1.041 82 T CB 1.326 70.196 68.868 0.004 0.000 1.042 82 T HN 0.459 nan 8.240 nan 0.000 0.505 83 P HA -0.074 nan 4.420 nan 0.000 0.218 83 P C 0.972 178.261 177.300 -0.018 0.000 1.149 83 P CA 1.079 64.169 63.100 -0.017 0.000 0.817 83 P CB 0.184 31.880 31.700 -0.006 0.000 0.785 84 E N -0.377 119.813 120.200 -0.016 0.000 2.077 84 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 84 E C 2.189 178.781 176.600 -0.012 0.000 0.989 84 E CA 1.636 58.023 56.400 -0.022 0.000 0.800 84 E CB -1.545 28.139 29.700 -0.026 0.000 0.746 84 E HN 0.210 nan 8.360 nan 0.000 0.452 85 T N 0.781 115.332 114.554 -0.004 0.000 2.746 85 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 85 T C 1.848 176.526 174.700 -0.036 0.000 1.039 85 T CA 0.932 63.035 62.100 0.005 0.000 1.142 85 T CB -0.263 68.601 68.868 -0.007 0.000 0.866 85 T HN 0.050 nan 8.240 nan 0.000 0.444 86 L N 0.144 121.323 121.223 -0.074 0.000 2.141 86 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 86 L C 2.795 179.645 176.870 -0.034 0.000 1.094 86 L CA 1.216 55.977 54.840 -0.132 0.000 0.763 86 L CB -0.326 41.660 42.059 -0.123 0.000 0.908 86 L HN 0.119 nan 8.230 nan 0.000 0.437 87 R N -0.391 120.110 120.500 0.001 0.000 2.115 87 R HA -0.075 4.265 4.340 -0.000 0.000 0.226 87 R C 2.243 178.571 176.300 0.047 0.000 1.100 87 R CA 0.904 57.023 56.100 0.033 0.000 0.980 87 R CB -0.233 30.072 30.300 0.008 0.000 0.875 87 R HN 0.294 nan 8.270 nan 0.000 0.445 88 L N 0.510 121.756 121.223 0.039 0.000 2.046 88 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 88 L C 2.490 179.441 176.870 0.134 0.000 1.077 88 L CA 1.204 56.095 54.840 0.084 0.000 0.747 88 L CB -0.376 41.762 42.059 0.132 0.000 0.896 88 L HN 0.192 nan 8.230 nan 0.000 0.432 89 Q N -0.336 119.524 119.800 0.099 0.000 2.119 89 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 89 Q C 2.423 178.615 176.000 0.320 0.000 0.972 89 Q CA 1.570 57.456 55.803 0.139 0.000 0.847 89 Q CB -0.322 28.336 28.738 -0.133 0.000 0.903 89 Q HN 0.546 nan 8.270 nan 0.000 0.433 90 A N 0.688 123.699 122.820 0.318 0.000 1.902 90 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 90 A C 2.457 180.139 177.584 0.162 0.000 1.181 90 A CA 1.802 54.029 52.037 0.316 0.000 0.623 90 A CB -0.494 18.637 19.000 0.220 0.000 0.818 90 A HN 0.317 nan 8.150 nan 0.000 0.443 91 S N -0.180 115.594 115.700 0.124 0.000 2.382 91 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 91 S C 1.766 176.422 174.600 0.094 0.000 1.027 91 S CA 1.454 59.706 58.200 0.087 0.000 0.991 91 S CB -0.481 62.761 63.200 0.070 0.000 0.823 91 S HN 0.546 nan 8.310 nan 0.000 0.469 92 I N 1.668 122.316 120.570 0.130 0.000 2.252 92 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 92 I C 2.686 178.833 176.117 0.051 0.000 1.102 92 I CA 1.000 62.362 61.300 0.104 0.000 1.385 92 I CB -0.486 37.602 38.000 0.148 0.000 1.064 92 I HN 0.259 nan 8.210 nan 0.000 0.414 93 A N 0.786 123.653 122.820 0.079 0.000 1.908 93 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 93 A C 2.324 179.894 177.584 -0.025 0.000 1.181 93 A CA 2.131 54.169 52.037 0.001 0.000 0.627 93 A CB -0.523 18.448 19.000 -0.050 0.000 0.818 93 A HN 0.317 nan 8.150 nan 0.000 0.445 94 K N -0.381 120.019 120.400 -0.000 0.000 2.057 94 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 94 K C 1.686 178.284 176.600 -0.004 0.000 1.049 94 K CA 1.723 58.005 56.287 -0.008 0.000 0.931 94 K CB -0.252 32.252 32.500 0.006 0.000 0.714 94 K HN 0.428 nan 8.250 nan 0.000 0.440 95 D N -0.435 119.971 120.400 0.010 0.000 2.178 95 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 95 D C 1.231 177.526 176.300 -0.008 0.000 0.980 95 D CA 1.124 55.130 54.000 0.010 0.000 0.842 95 D CB 0.015 40.832 40.800 0.029 0.000 0.948 95 D HN 0.327 nan 8.370 nan 0.000 0.472 96 A N -0.884 121.921 122.820 -0.025 0.000 2.238 96 A HA 0.433 4.753 4.320 -0.000 0.000 0.208 96 A C 1.690 179.249 177.584 -0.040 0.000 1.177 96 A CA 0.873 52.884 52.037 -0.045 0.000 0.804 96 A CB -0.563 18.390 19.000 -0.078 0.000 0.823 96 A HN 0.405 nan 8.150 nan 0.000 0.482 97 G N -0.521 108.260 108.800 -0.032 0.000 2.137 97 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 97 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 97 G C 0.114 174.988 174.900 -0.043 0.000 1.002 97 G CA 0.134 45.215 45.100 -0.031 0.000 0.702 97 G HN 0.576 nan 8.290 nan 0.000 0.515 98 R N 0.221 120.687 120.500 -0.056 0.000 2.564 98 R HA 0.284 4.624 4.340 -0.000 0.000 0.282 98 R C 0.012 176.256 176.300 -0.093 0.000 1.573 98 R CA -0.684 55.368 56.100 -0.080 0.000 1.588 98 R CB 0.629 30.866 30.300 -0.105 0.000 1.154 98 R HN 0.058 nan 8.270 nan 0.000 0.606 99 D N 1.304 121.663 120.400 -0.068 0.000 2.144 99 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 99 D C 1.636 177.886 176.300 -0.082 0.000 0.978 99 D CA 1.115 55.079 54.000 -0.061 0.000 0.833 99 D CB 0.417 41.195 40.800 -0.037 0.000 0.961 99 D HN 0.185 nan 8.370 nan 0.000 0.470 100 R N 0.379 120.827 120.500 -0.087 0.000 2.090 100 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 100 R C 2.268 178.465 176.300 -0.171 0.000 1.110 100 R CA 0.135 56.179 56.100 -0.095 0.000 0.973 100 R CB -1.114 29.145 30.300 -0.067 0.000 0.869 100 R HN 0.229 nan 8.270 nan 0.000 0.440 101 L N 1.236 122.320 121.223 -0.232 0.000 1.989 101 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 101 L C 2.225 178.735 176.870 -0.600 0.000 1.071 101 L CA 2.194 56.766 54.840 -0.447 0.000 0.749 101 L CB -1.048 40.749 42.059 -0.437 0.000 0.890 101 L HN 0.184 nan 8.230 nan 0.000 0.431 102 A N -0.794 121.816 122.820 -0.350 0.000 1.903 102 A HA -0.337 3.983 4.320 -0.000 0.000 0.219 102 A C 2.374 179.904 177.584 -0.090 0.000 1.191 102 A CA 2.704 54.641 52.037 -0.167 0.000 0.638 102 A CB -0.833 18.132 19.000 -0.059 0.000 0.823 102 A HN 0.599 nan 8.150 nan 0.000 0.451 103 M N 0.426 119.968 119.600 -0.097 0.000 2.159 103 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 103 M C 1.698 177.959 176.300 -0.064 0.000 1.063 103 M CA 2.188 57.456 55.300 -0.054 0.000 1.110 103 M CB -0.768 31.806 32.600 -0.044 0.000 1.374 103 M HN 0.537 nan 8.290 nan 0.000 0.411 104 N N 0.086 118.712 118.700 -0.123 0.000 2.104 104 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 104 N C 1.637 177.192 175.510 0.074 0.000 1.024 104 N CA 2.037 55.032 53.050 -0.093 0.000 0.853 104 N CB -0.620 37.769 38.487 -0.162 0.000 1.008 104 N HN 0.609 nan 8.380 nan 0.000 0.424 105 F N 0.431 120.353 119.950 -0.048 0.000 2.234 105 F HA -0.057 4.470 4.527 0.000 0.000 0.299 105 F C 2.312 178.089 175.800 -0.039 0.000 1.087 105 F CA 0.403 58.381 58.000 -0.036 0.000 1.340 105 F CB 0.073 39.064 39.000 -0.016 0.000 1.031 105 F HN 0.124 nan 8.300 nan 0.000 0.500 106 E N 0.565 120.852 120.200 0.145 0.000 2.072 106 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 106 E C 2.155 178.767 176.600 0.020 0.000 0.985 106 E CA 0.808 57.246 56.400 0.063 0.000 0.801 106 E CB -0.335 29.386 29.700 0.036 0.000 0.750 106 E HN 0.480 nan 8.360 nan 0.000 0.452 107 R N 0.556 121.048 120.500 -0.013 0.000 2.081 107 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 107 R C 2.371 178.643 176.300 -0.047 0.000 1.131 107 R CA 1.150 57.210 56.100 -0.066 0.000 0.960 107 R CB -0.328 29.870 30.300 -0.169 0.000 0.856 107 R HN 0.084 nan 8.270 nan 0.000 0.436 108 A N 1.393 124.210 122.820 -0.006 0.000 1.933 108 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 108 A C 2.392 179.961 177.584 -0.026 0.000 1.175 108 A CA 1.609 53.638 52.037 -0.014 0.000 0.628 108 A CB -0.571 18.444 19.000 0.026 0.000 0.814 108 A HN 0.391 nan 8.150 nan 0.000 0.444 109 A N -0.076 122.739 122.820 -0.008 0.000 1.883 109 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 109 A C 1.918 179.492 177.584 -0.016 0.000 1.186 109 A CA 1.777 53.805 52.037 -0.014 0.000 0.624 109 A CB -0.627 18.373 19.000 0.000 0.000 0.822 109 A HN 0.638 nan 8.150 nan 0.000 0.444 110 E N -0.314 119.878 120.200 -0.013 0.000 2.085 110 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 110 E C 1.792 178.368 176.600 -0.040 0.000 0.994 110 E CA 1.251 57.644 56.400 -0.011 0.000 0.801 110 E CB -0.296 29.400 29.700 -0.007 0.000 0.743 110 E HN 0.632 nan 8.360 nan 0.000 0.453 111 L N 1.027 122.211 121.223 -0.065 0.000 2.465 111 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 111 L C 2.594 179.403 176.870 -0.101 0.000 1.145 111 L CA 1.016 55.793 54.840 -0.106 0.000 0.834 111 L CB -0.664 41.337 42.059 -0.098 0.000 0.944 111 L HN 0.300 nan 8.230 nan 0.000 0.451 112 T N -2.888 111.628 114.554 -0.063 0.000 2.897 112 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 112 T C 1.784 176.459 174.700 -0.042 0.000 1.084 112 T CA 1.018 63.088 62.100 -0.050 0.000 1.123 112 T CB -0.159 68.689 68.868 -0.032 0.000 0.865 112 T HN 0.333 nan 8.240 nan 0.000 0.496 113 A N 0.856 123.652 122.820 -0.040 0.000 2.123 113 A HA 0.451 4.771 4.320 -0.000 0.000 0.214 113 A C 1.089 178.627 177.584 -0.077 0.000 1.152 113 A CA -0.021 52.028 52.037 0.019 0.000 0.728 113 A CB -0.192 18.881 19.000 0.122 0.000 0.814 113 A HN 0.450 nan 8.150 nan 0.000 0.464 114 V N 1.965 121.687 119.914 -0.320 0.000 2.461 114 V HA 0.231 4.351 4.120 -0.000 0.000 0.275 114 V C -2.342 173.632 176.094 -0.200 0.000 1.047 114 V CA -1.682 60.301 62.300 -0.529 0.000 0.955 114 V CB 0.753 32.205 31.823 -0.619 0.000 0.988 114 V HN 0.197 nan 8.190 nan 0.000 0.471 115 P HA 0.119 nan 4.420 nan 0.000 0.269 115 P C 0.432 177.712 177.300 -0.032 0.000 1.215 115 P CA -0.186 62.900 63.100 -0.023 0.000 0.780 115 P CB 0.615 32.337 31.700 0.035 0.000 0.898 116 D N 0.848 121.238 120.400 -0.015 0.000 2.133 116 D HA -0.186 4.454 4.640 -0.000 0.000 0.192 116 D C 1.152 177.453 176.300 0.001 0.000 1.001 116 D CA 1.613 55.605 54.000 -0.012 0.000 0.844 116 D CB -0.387 40.411 40.800 -0.004 0.000 0.944 116 D HN 0.419 nan 8.370 nan 0.000 0.447 117 D N -0.550 119.857 120.400 0.013 0.000 2.178 117 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 117 D C 2.087 178.404 176.300 0.028 0.000 0.974 117 D CA 0.518 54.533 54.000 0.024 0.000 0.841 117 D CB -0.022 40.795 40.800 0.029 0.000 0.953 117 D HN 0.029 nan 8.370 nan 0.000 0.478 118 R N 0.664 121.175 120.500 0.018 0.000 2.090 118 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 118 R C 2.030 178.330 176.300 0.000 0.000 1.110 118 R CA 0.580 56.689 56.100 0.016 0.000 0.973 118 R CB -0.589 29.717 30.300 0.010 0.000 0.869 118 R HN 0.032 nan 8.270 nan 0.000 0.440 119 I N 0.849 121.405 120.570 -0.023 0.000 2.118 119 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 119 I C 2.152 178.306 176.117 0.061 0.000 1.070 119 I CA 1.541 62.837 61.300 -0.007 0.000 1.327 119 I CB -1.018 36.964 38.000 -0.031 0.000 1.034 119 I HN 0.233 nan 8.210 nan 0.000 0.405 120 L N 0.099 121.362 121.223 0.067 0.000 2.083 120 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 120 L C 2.494 179.437 176.870 0.122 0.000 1.083 120 L CA 1.273 56.187 54.840 0.123 0.000 0.752 120 L CB -0.523 41.589 42.059 0.088 0.000 0.899 120 L HN 0.269 nan 8.230 nan 0.000 0.433 121 E N 0.194 120.438 120.200 0.074 0.000 2.077 121 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 121 E C 2.270 178.903 176.600 0.055 0.000 0.989 121 E CA 1.313 57.747 56.400 0.056 0.000 0.800 121 E CB -0.089 29.639 29.700 0.046 0.000 0.746 121 E HN 0.478 nan 8.360 nan 0.000 0.452 122 I N 0.218 120.829 120.570 0.069 0.000 2.252 122 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 122 I C 2.396 178.577 176.117 0.107 0.000 1.102 122 I CA 0.860 62.203 61.300 0.072 0.000 1.385 122 I CB -0.297 37.742 38.000 0.064 0.000 1.064 122 I HN 0.162 nan 8.210 nan 0.000 0.414 123 Y N 2.346 122.666 120.300 0.032 0.000 2.128 123 Y HA -0.342 4.208 4.550 -0.000 0.000 0.284 123 Y C 2.451 178.382 175.900 0.052 0.000 1.154 123 Y CA 2.035 60.162 58.100 0.045 0.000 1.149 123 Y CB -0.743 37.736 38.460 0.031 0.000 0.976 123 Y HN 0.220 nan 8.280 nan 0.000 0.505 124 N N 0.696 119.281 118.700 -0.192 0.000 2.166 124 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 124 N C 1.895 177.300 175.510 -0.174 0.000 1.019 124 N CA 1.360 54.237 53.050 -0.289 0.000 0.856 124 N CB -0.326 38.108 38.487 -0.088 0.000 0.993 124 N HN 0.512 nan 8.380 nan 0.000 0.426 125 A N 0.832 123.610 122.820 -0.069 0.000 2.024 125 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 125 A C 1.970 179.554 177.584 0.000 0.000 1.164 125 A CA 0.829 52.855 52.037 -0.019 0.000 0.643 125 A CB -0.348 18.657 19.000 0.008 0.000 0.806 125 A HN 0.310 nan 8.150 nan 0.000 0.451 126 L N -0.644 120.568 121.223 -0.018 0.000 2.509 126 L HA 0.171 4.511 4.340 -0.000 0.000 0.222 126 L C 1.153 178.085 176.870 0.102 0.000 1.123 126 L CA 0.575 55.468 54.840 0.088 0.000 0.856 126 L CB -0.840 41.275 42.059 0.094 0.000 0.985 126 L HN 0.317 nan 8.230 nan 0.000 0.456 127 R N 0.472 120.907 120.500 -0.107 0.000 2.641 127 R HA 0.178 4.518 4.340 -0.000 0.000 0.269 127 R C -2.061 174.141 176.300 -0.163 0.000 1.074 127 R CA -1.704 54.298 56.100 -0.163 0.000 1.133 127 R CB -0.408 29.739 30.300 -0.254 0.000 1.029 127 R HN -0.055 nan 8.270 nan 0.000 0.488 128 P HA -0.081 nan 4.420 nan 0.000 0.266 128 P C -0.911 176.172 177.300 -0.361 0.000 1.195 128 P CA 0.401 63.155 63.100 -0.576 0.000 0.768 128 P CB 0.167 31.423 31.700 -0.739 0.000 0.838 129 Y N -0.007 120.242 120.300 -0.084 0.000 4.798 129 Y HA -0.267 4.283 4.550 -0.000 0.000 0.237 129 Y C 1.608 177.498 175.900 -0.018 0.000 1.017 129 Y CA 0.586 58.660 58.100 -0.043 0.000 2.010 129 Y CB -2.077 36.355 38.460 -0.046 0.000 1.582 129 Y HN 0.430 nan 8.280 nan 0.000 0.621 130 R N -0.185 120.358 120.500 0.073 0.000 2.100 130 R HA 0.232 4.572 4.340 -0.000 0.000 0.220 130 R C 0.654 176.989 176.300 0.059 0.000 1.091 130 R CA 0.884 57.017 56.100 0.054 0.000 0.986 130 R CB 0.144 30.450 30.300 0.009 0.000 0.888 130 R HN 0.225 nan 8.270 nan 0.000 0.444 131 S N 0.246 115.990 115.700 0.073 0.000 2.568 131 S HA 0.339 4.809 4.470 -0.000 0.000 0.302 131 S C -0.060 174.584 174.600 0.074 0.000 1.082 131 S CA -0.712 57.527 58.200 0.065 0.000 1.009 131 S CB 2.525 65.760 63.200 0.058 0.000 1.069 131 S HN 0.319 nan 8.310 nan 0.000 0.500 132 T N -0.807 113.778 114.554 0.052 0.000 2.902 132 T HA 0.403 4.753 4.350 -0.000 0.000 0.280 132 T C 1.130 175.853 174.700 0.038 0.000 0.992 132 T CA -0.672 61.457 62.100 0.049 0.000 1.015 132 T CB 0.824 69.713 68.868 0.035 0.000 1.044 132 T HN 0.539 nan 8.240 nan 0.000 0.520 133 K N 0.112 120.533 120.400 0.035 0.000 2.020 133 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 133 K C 2.049 178.650 176.600 0.002 0.000 1.050 133 K CA 1.924 58.219 56.287 0.014 0.000 0.929 133 K CB -0.273 32.236 32.500 0.015 0.000 0.714 133 K HN 0.697 nan 8.250 nan 0.000 0.443 134 E N 0.988 121.193 120.200 0.009 0.000 2.110 134 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 134 E C 1.645 178.248 176.600 0.006 0.000 0.988 134 E CA 1.458 57.861 56.400 0.005 0.000 0.804 134 E CB 0.036 29.741 29.700 0.008 0.000 0.745 134 E HN 0.360 nan 8.360 nan 0.000 0.458 135 E N -0.354 119.852 120.200 0.010 0.000 2.110 135 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 135 E C 2.136 178.738 176.600 0.003 0.000 0.988 135 E CA 0.918 57.325 56.400 0.012 0.000 0.804 135 E CB -0.112 29.599 29.700 0.019 0.000 0.745 135 E HN 0.272 nan 8.360 nan 0.000 0.458 136 L N 0.594 121.810 121.223 -0.011 0.000 2.056 136 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 136 L C 2.420 179.272 176.870 -0.030 0.000 1.078 136 L CA 0.840 55.658 54.840 -0.037 0.000 0.749 136 L CB -0.393 41.609 42.059 -0.095 0.000 0.901 136 L HN 0.182 nan 8.230 nan 0.000 0.433 137 L N -0.310 120.899 121.223 -0.024 0.000 2.131 137 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 137 L C 2.832 179.702 176.870 0.000 0.000 1.092 137 L CA 1.057 55.888 54.840 -0.016 0.000 0.759 137 L CB -0.774 41.278 42.059 -0.013 0.000 0.903 137 L HN 0.255 nan 8.230 nan 0.000 0.435 138 A N 0.229 123.053 122.820 0.006 0.000 1.929 138 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 138 A C 2.211 179.812 177.584 0.028 0.000 1.176 138 A CA 1.067 53.114 52.037 0.016 0.000 0.628 138 A CB -0.467 18.542 19.000 0.016 0.000 0.816 138 A HN 0.307 nan 8.150 nan 0.000 0.444 139 I N -0.139 120.447 120.570 0.028 0.000 2.226 139 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 139 I C 2.982 179.132 176.117 0.055 0.000 1.100 139 I CA 1.073 62.400 61.300 0.046 0.000 1.374 139 I CB -0.272 37.750 38.000 0.036 0.000 1.057 139 I HN 0.363 nan 8.210 nan 0.000 0.413 140 A N 0.452 123.292 122.820 0.034 0.000 1.883 140 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 140 A C 1.988 179.599 177.584 0.045 0.000 1.186 140 A CA 2.216 54.276 52.037 0.039 0.000 0.624 140 A CB -0.679 18.330 19.000 0.015 0.000 0.822 140 A HN 0.366 nan 8.150 nan 0.000 0.444 141 D N -0.466 119.953 120.400 0.033 0.000 2.144 141 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 141 D C 1.608 177.931 176.300 0.038 0.000 0.984 141 D CA 1.719 55.736 54.000 0.029 0.000 0.834 141 D CB -0.418 40.392 40.800 0.017 0.000 0.955 141 D HN 0.590 nan 8.370 nan 0.000 0.465 142 D N 0.067 120.500 120.400 0.055 0.000 2.117 142 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 142 D C 2.315 178.705 176.300 0.150 0.000 0.982 142 D CA 0.515 54.558 54.000 0.072 0.000 0.828 142 D CB -0.119 40.737 40.800 0.093 0.000 0.967 142 D HN 0.079 nan 8.370 nan 0.000 0.464 143 L N 0.280 121.614 121.223 0.186 0.000 1.990 143 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 143 L C 2.614 179.598 176.870 0.191 0.000 1.072 143 L CA 1.685 56.672 54.840 0.246 0.000 0.755 143 L CB -0.495 41.644 42.059 0.134 0.000 0.889 143 L HN 0.188 nan 8.230 nan 0.000 0.432 144 E N -0.330 119.932 120.200 0.104 0.000 2.031 144 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 144 E C 2.262 178.885 176.600 0.039 0.000 0.994 144 E CA 1.665 58.105 56.400 0.067 0.000 0.800 144 E CB 0.058 29.784 29.700 0.043 0.000 0.752 144 E HN 0.511 nan 8.360 nan 0.000 0.447 145 S N -0.095 115.613 115.700 0.013 0.000 2.436 145 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 145 S C 1.983 176.534 174.600 -0.082 0.000 1.014 145 S CA 0.663 58.849 58.200 -0.025 0.000 0.950 145 S CB 0.016 63.200 63.200 -0.026 0.000 0.784 145 S HN 0.139 nan 8.310 nan 0.000 0.504 146 R N -0.582 119.828 120.500 -0.150 0.000 2.156 146 R HA 0.202 4.542 4.340 -0.000 0.000 0.207 146 R C 0.690 176.707 176.300 -0.472 0.000 1.040 146 R CA 0.662 56.526 56.100 -0.393 0.000 1.013 146 R CB 0.100 30.005 30.300 -0.658 0.000 0.931 146 R HN 0.569 nan 8.270 nan 0.000 0.465 147 Y N -0.437 119.867 120.300 0.007 0.000 2.527 147 Y HA 0.246 4.796 4.550 -0.000 0.000 0.247 147 Y C -0.124 175.779 175.900 0.004 0.000 1.138 147 Y CA -0.604 57.500 58.100 0.006 0.000 1.228 147 Y CB 0.965 39.429 38.460 0.007 0.000 1.252 147 Y HN -0.022 nan 8.280 nan 0.000 0.531 148 Q N -0.143 119.724 119.800 0.111 0.000 2.468 148 Q HA -0.228 4.112 4.340 -0.000 0.000 0.256 148 Q C 0.409 176.457 176.000 0.081 0.000 0.984 148 Q CA 0.853 56.700 55.803 0.073 0.000 1.110 148 Q CB -1.790 26.978 28.738 0.050 0.000 1.527 148 Q HN 0.471 nan 8.270 nan 0.000 0.535 149 A N 0.987 123.875 122.820 0.112 0.000 3.056 149 A HA 0.204 4.524 4.320 -0.000 0.000 0.274 149 A C 1.317 178.937 177.584 0.061 0.000 1.661 149 A CA 0.086 52.169 52.037 0.077 0.000 1.363 149 A CB -0.104 18.943 19.000 0.078 0.000 1.139 149 A HN 0.387 nan 8.150 nan 0.000 0.598 150 K N 0.779 121.208 120.400 0.048 0.000 2.103 150 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 150 K C 1.223 177.850 176.600 0.046 0.000 1.052 150 K CA 1.191 57.504 56.287 0.044 0.000 0.945 150 K CB -0.338 32.182 32.500 0.033 0.000 0.722 150 K HN 0.596 nan 8.250 nan 0.000 0.443 151 I N 1.775 122.368 120.570 0.038 0.000 2.202 151 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 151 I C 2.500 178.658 176.117 0.069 0.000 1.091 151 I CA 0.993 62.320 61.300 0.044 0.000 1.368 151 I CB -0.526 37.484 38.000 0.018 0.000 1.058 151 I HN 0.222 nan 8.210 nan 0.000 0.410 152 C N 0.865 120.190 119.300 0.041 0.000 2.440 152 C HA -0.082 4.378 4.460 -0.000 0.000 0.278 152 C C 3.222 178.290 174.990 0.129 0.000 1.295 152 C CA 0.735 59.790 59.018 0.062 0.000 1.738 152 C CB -1.244 26.497 27.740 0.002 0.000 1.987 152 C HN 0.594 nan 8.230 nan 0.000 0.492 153 A N 0.860 123.734 122.820 0.090 0.000 1.883 153 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 153 A C 2.395 180.024 177.584 0.074 0.000 1.186 153 A CA 2.260 54.344 52.037 0.078 0.000 0.624 153 A CB -0.997 18.040 19.000 0.061 0.000 0.822 153 A HN 0.580 nan 8.150 nan 0.000 0.444 154 A N -1.292 121.577 122.820 0.081 0.000 1.908 154 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 154 A C 2.066 179.702 177.584 0.087 0.000 1.181 154 A CA 1.710 53.788 52.037 0.068 0.000 0.627 154 A CB -0.765 18.276 19.000 0.069 0.000 0.818 154 A HN 0.674 nan 8.150 nan 0.000 0.445 155 F N 0.643 120.581 119.950 -0.021 0.000 2.095 155 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 155 F C 2.288 178.053 175.800 -0.059 0.000 1.104 155 F CA 2.126 60.108 58.000 -0.030 0.000 1.232 155 F CB -0.283 38.707 39.000 -0.017 0.000 0.987 155 F HN 0.034 nan 8.300 nan 0.000 0.475 156 V N 0.787 120.755 119.914 0.089 0.000 2.427 156 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 156 V C 2.422 178.426 176.094 -0.150 0.000 1.051 156 V CA 2.039 64.300 62.300 -0.065 0.000 1.048 156 V CB -0.650 31.187 31.823 0.024 0.000 0.666 156 V HN 0.281 nan 8.190 nan 0.000 0.456 157 R N -0.121 120.327 120.500 -0.086 0.000 2.115 157 R HA -0.177 4.163 4.340 -0.000 0.000 0.230 157 R C 2.342 178.560 176.300 -0.136 0.000 1.111 157 R CA 1.502 57.545 56.100 -0.095 0.000 0.976 157 R CB -0.263 30.011 30.300 -0.044 0.000 0.870 157 R HN 0.659 nan 8.270 nan 0.000 0.445 158 E N 1.052 121.158 120.200 -0.156 0.000 2.051 158 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 158 E C 1.957 178.403 176.600 -0.256 0.000 0.991 158 E CA 1.250 57.543 56.400 -0.178 0.000 0.799 158 E CB -0.041 29.549 29.700 -0.182 0.000 0.748 158 E HN 0.331 nan 8.360 nan 0.000 0.449 159 A N 1.331 123.900 122.820 -0.419 0.000 1.908 159 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 159 A C 2.442 179.641 177.584 -0.642 0.000 1.181 159 A CA 2.016 53.683 52.037 -0.617 0.000 0.627 159 A CB -0.926 17.538 19.000 -0.894 0.000 0.818 159 A HN 0.448 nan 8.150 nan 0.000 0.445 160 A N -1.095 121.456 122.820 -0.450 0.000 1.883 160 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 160 A C 2.325 179.847 177.584 -0.104 0.000 1.186 160 A CA 2.438 54.319 52.037 -0.261 0.000 0.624 160 A CB -1.376 17.530 19.000 -0.157 0.000 0.822 160 A HN 0.435 nan 8.150 nan 0.000 0.444 161 T N 0.304 114.799 114.554 -0.098 0.000 2.746 161 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 161 T C 1.741 176.441 174.700 -0.000 0.000 1.039 161 T CA 1.519 63.596 62.100 -0.039 0.000 1.142 161 T CB -0.328 68.514 68.868 -0.043 0.000 0.866 161 T HN 0.370 nan 8.240 nan 0.000 0.444 162 L N -0.538 120.687 121.223 0.002 0.000 2.240 162 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 162 L C 2.249 179.221 176.870 0.170 0.000 1.106 162 L CA 0.804 55.683 54.840 0.064 0.000 0.793 162 L CB -0.441 41.648 42.059 0.048 0.000 0.927 162 L HN 0.245 nan 8.230 nan 0.000 0.446 163 Y N -0.417 119.841 120.300 -0.070 0.000 2.352 163 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 163 Y C 2.461 178.337 175.900 -0.040 0.000 1.136 163 Y CA 0.277 58.335 58.100 -0.069 0.000 1.227 163 Y CB -0.915 37.498 38.460 -0.080 0.000 0.991 163 Y HN -0.101 nan 8.280 nan 0.000 0.545 164 V N 0.165 120.156 119.914 0.129 0.000 2.244 164 V HA -0.271 3.849 4.120 -0.000 0.000 0.244 164 V C 2.092 178.214 176.094 0.047 0.000 1.042 164 V CA 2.095 64.437 62.300 0.070 0.000 1.006 164 V CB -0.545 31.304 31.823 0.043 0.000 0.641 164 V HN 0.356 nan 8.190 nan 0.000 0.446 165 E N 0.032 120.256 120.200 0.040 0.000 2.085 165 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 165 E C 2.088 178.698 176.600 0.016 0.000 0.994 165 E CA 0.960 57.374 56.400 0.024 0.000 0.801 165 E CB -0.168 29.543 29.700 0.018 0.000 0.743 165 E HN 0.367 nan 8.360 nan 0.000 0.453 166 R N 0.599 121.105 120.500 0.011 0.000 2.317 166 R HA 0.119 4.459 4.340 -0.000 0.000 0.208 166 R C -0.102 176.182 176.300 -0.027 0.000 0.914 166 R CA -0.013 56.076 56.100 -0.017 0.000 1.060 166 R CB 0.040 30.314 30.300 -0.044 0.000 1.015 166 R HN 0.116 nan 8.270 nan 0.000 0.498 167 K N 1.411 121.810 120.400 -0.001 0.000 3.619 167 K HA -0.139 4.181 4.320 -0.000 0.000 0.275 167 K C -0.221 176.383 176.600 0.007 0.000 0.993 167 K CA 0.453 56.759 56.287 0.032 0.000 0.787 167 K CB -0.612 31.921 32.500 0.055 0.000 1.431 167 K HN 0.041 nan 8.250 nan 0.000 0.451 168 K N 0.477 120.788 120.400 -0.147 0.000 2.646 168 K HA 0.283 4.603 4.320 -0.000 0.000 0.206 168 K C 0.511 176.932 176.600 -0.297 0.000 1.069 168 K CA -0.066 55.933 56.287 -0.480 0.000 1.067 168 K CB 0.486 32.460 32.500 -0.877 0.000 0.807 168 K HN 0.260 nan 8.250 nan 0.000 0.482 169 L N 0.784 122.026 121.223 0.032 0.000 2.387 169 L HA 0.348 4.688 4.340 -0.000 0.000 0.266 169 L C 0.805 177.794 176.870 0.198 0.000 1.059 169 L CA -0.872 54.041 54.840 0.121 0.000 0.801 169 L CB 0.774 42.905 42.059 0.119 0.000 1.223 169 L HN -0.039 nan 8.230 nan 0.000 0.456 170 K N 0.504 120.994 120.400 0.149 0.000 2.530 170 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 170 K C 0.914 177.570 176.600 0.093 0.000 1.004 170 K CA 1.211 57.575 56.287 0.128 0.000 1.071 170 K CB 0.044 32.591 32.500 0.079 0.000 0.876 170 K HN 0.828 nan 8.250 nan 0.000 0.487 171 G N 3.559 112.389 108.800 0.049 0.000 2.199 171 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 171 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 171 G C 0.333 175.225 174.900 -0.012 0.000 0.982 171 G CA 0.342 45.443 45.100 0.002 0.000 0.632 171 G HN 0.776 nan 8.290 nan 0.000 0.529 172 D N 1.611 122.043 120.400 0.052 0.000 2.339 172 D HA 0.141 4.781 4.640 -0.000 0.000 0.217 172 D C 1.134 177.364 176.300 -0.116 0.000 1.050 172 D CA 0.768 54.803 54.000 0.059 0.000 0.856 172 D CB 0.139 41.069 40.800 0.217 0.000 0.922 172 D HN 0.729 nan 8.370 nan 0.000 0.518 173 D N 0.000 120.090 120.400 -0.517 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.535 54.000 -0.775 0.000 0.868 173 D CB 0.000 39.979 40.800 -1.369 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683