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 2v8s_1_E DATA FIRST_RESID 22 DATA SEQUENCE SEIESKVREA TNDDPWGPSG QLMGEIAKAT FMYEQFPELM NMLWSRMLKD DATA SEQUENCE NKKNWRRVYK SLLLLAYLIR NGSERVVTSA REHIYDLRSL ENYHFVDEHG DATA SEQUENCE KDQGINIRQK VKELVEFAQD DDRLREERKK AKKNKDK 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.593 174.600 -0.012 0.000 1.055 22 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 22 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 23 E N 1.773 121.967 120.200 -0.010 0.000 2.046 23 E HA -0.066 4.287 4.350 0.005 0.000 0.190 23 E C 1.792 178.380 176.600 -0.021 0.000 0.982 23 E CA 0.846 57.238 56.400 -0.013 0.000 0.800 23 E CB -0.292 29.404 29.700 -0.008 0.000 0.756 23 E HN 0.553 nan 8.360 nan 0.000 0.449 24 I N 1.922 122.481 120.570 -0.018 0.000 2.614 24 I HA -0.183 3.990 4.170 0.005 0.000 0.258 24 I C 1.807 177.895 176.117 -0.047 0.000 1.189 24 I CA 1.270 62.553 61.300 -0.028 0.000 1.462 24 I CB -0.087 37.902 38.000 -0.018 0.000 1.092 24 I HN 0.016 nan 8.210 nan 0.000 0.442 25 E N -1.034 119.141 120.200 -0.043 0.000 2.170 25 E HA -0.117 4.236 4.350 0.005 0.000 0.191 25 E C 2.212 178.781 176.600 -0.052 0.000 0.981 25 E CA 0.904 57.273 56.400 -0.052 0.000 0.830 25 E CB -0.110 29.566 29.700 -0.040 0.000 0.775 25 E HN 0.391 nan 8.360 nan 0.000 0.470 26 S N 0.907 116.582 115.700 -0.042 0.000 2.370 26 S HA -0.195 4.278 4.470 0.005 0.000 0.226 26 S C 1.778 176.347 174.600 -0.051 0.000 1.033 26 S CA 1.337 59.512 58.200 -0.041 0.000 1.011 26 S CB -0.002 63.179 63.200 -0.031 0.000 0.852 26 S HN 0.105 nan 8.310 nan 0.000 0.457 27 K N 0.229 120.597 120.400 -0.054 0.000 2.057 27 K HA -0.046 4.277 4.320 0.005 0.000 0.207 27 K C 2.022 178.571 176.600 -0.085 0.000 1.049 27 K CA 1.575 57.822 56.287 -0.065 0.000 0.931 27 K CB -0.298 32.167 32.500 -0.059 0.000 0.714 27 K HN 0.287 nan 8.250 nan 0.000 0.440 28 V N 1.350 121.210 119.914 -0.090 0.000 2.379 28 V HA -0.182 3.941 4.120 0.005 0.000 0.245 28 V C 2.147 178.175 176.094 -0.110 0.000 1.044 28 V CA 1.426 63.657 62.300 -0.115 0.000 1.036 28 V CB -0.517 31.227 31.823 -0.131 0.000 0.664 28 V HN 0.265 nan 8.190 nan 0.000 0.453 29 R N 0.253 120.700 120.500 -0.089 0.000 2.083 29 R HA -0.240 4.103 4.340 0.005 0.000 0.237 29 R C 2.381 178.634 176.300 -0.079 0.000 1.137 29 R CA 1.991 58.044 56.100 -0.079 0.000 0.951 29 R CB -0.463 29.801 30.300 -0.060 0.000 0.851 29 R HN 0.623 nan 8.270 nan 0.000 0.434 30 E N 0.796 120.952 120.200 -0.074 0.000 2.049 30 E HA -0.228 4.125 4.350 0.005 0.000 0.198 30 E C 1.906 178.453 176.600 -0.088 0.000 1.007 30 E CA 1.478 57.834 56.400 -0.072 0.000 0.809 30 E CB -0.089 29.571 29.700 -0.067 0.000 0.749 30 E HN 0.404 nan 8.360 nan 0.000 0.450 31 A N 0.027 122.783 122.820 -0.107 0.000 2.121 31 A HA -0.100 4.223 4.320 0.005 0.000 0.218 31 A C 1.928 179.429 177.584 -0.139 0.000 1.154 31 A CA 1.717 53.676 52.037 -0.130 0.000 0.679 31 A CB -0.339 18.569 19.000 -0.153 0.000 0.795 31 A HN 0.420 nan 8.150 nan 0.000 0.458 32 T N -1.665 112.811 114.554 -0.130 0.000 3.228 32 T HA 0.198 4.551 4.350 0.005 0.000 0.278 32 T C 0.228 174.854 174.700 -0.123 0.000 1.014 32 T CA -0.259 61.758 62.100 -0.139 0.000 0.904 32 T CB -0.684 68.099 68.868 -0.142 0.000 1.110 32 T HN 0.510 nan 8.240 nan 0.000 0.541 33 N N 1.556 120.194 118.700 -0.104 0.000 2.418 33 N HA 0.133 4.876 4.740 0.005 0.000 0.283 33 N C 0.403 175.854 175.510 -0.099 0.000 1.267 33 N CA -0.313 52.685 53.050 -0.087 0.000 0.975 33 N CB 0.351 38.800 38.487 -0.064 0.000 1.167 33 N HN 0.150 nan 8.380 nan 0.000 0.581 34 D N -2.539 117.811 120.400 -0.083 0.000 2.336 34 D HA -0.042 4.602 4.640 0.005 0.000 0.229 34 D C -0.356 175.905 176.300 -0.065 0.000 1.061 34 D CA -0.225 53.717 54.000 -0.097 0.000 0.875 34 D CB -0.661 40.089 40.800 -0.082 0.000 0.904 34 D HN 0.533 nan 8.370 nan 0.000 0.525 35 D N 1.189 121.575 120.400 -0.024 0.000 2.455 35 D HA -0.005 4.638 4.640 0.005 0.000 0.241 35 D C -1.463 174.864 176.300 0.045 0.000 1.138 35 D CA -1.664 52.369 54.000 0.056 0.000 0.877 35 D CB 1.614 42.458 40.800 0.074 0.000 1.187 35 D HN -0.080 nan 8.370 nan 0.000 0.451 36 P HA -0.013 nan 4.420 nan 0.000 0.222 36 P C 0.045 177.217 177.300 -0.213 0.000 1.147 36 P CA 0.695 63.724 63.100 -0.120 0.000 0.790 36 P CB 0.129 31.677 31.700 -0.254 0.000 0.780 37 W N 0.390 121.673 121.300 -0.029 0.000 2.448 37 W HA 0.450 5.113 4.660 0.004 0.000 0.339 37 W C 1.023 177.510 176.519 -0.054 0.000 1.124 37 W CA -0.655 56.677 57.345 -0.023 0.000 1.262 37 W CB 1.004 30.450 29.460 -0.023 0.000 1.251 37 W HN -0.153 nan 8.180 nan 0.000 0.597 38 G N 2.375 111.268 108.800 0.155 0.000 2.651 38 G HA2 0.343 4.306 3.960 0.005 0.000 0.260 38 G HA3 0.343 4.306 3.960 0.005 0.000 0.260 38 G C -2.326 172.575 174.900 0.001 0.000 1.216 38 G CA -0.806 44.304 45.100 0.015 0.000 0.913 38 G HN 0.134 nan 8.290 nan 0.000 0.535 39 P HA 0.212 nan 4.420 nan 0.000 0.274 39 P C 0.106 177.334 177.300 -0.120 0.000 1.231 39 P CA -0.317 62.719 63.100 -0.106 0.000 0.790 39 P CB 1.308 32.912 31.700 -0.160 0.000 0.951 40 S N 0.287 115.914 115.700 -0.122 0.000 2.617 40 S HA 0.318 4.792 4.470 0.005 0.000 0.269 40 S C 1.712 176.194 174.600 -0.197 0.000 1.292 40 S CA 0.030 58.157 58.200 -0.121 0.000 1.010 40 S CB 0.579 63.723 63.200 -0.094 0.000 0.944 40 S HN 0.577 nan 8.310 nan 0.000 0.536 41 G N 0.899 109.603 108.800 -0.160 0.000 2.442 41 G HA2 -0.174 3.789 3.960 0.005 0.000 0.219 41 G HA3 -0.174 3.789 3.960 0.005 0.000 0.219 41 G C 1.219 176.014 174.900 -0.174 0.000 1.141 41 G CA 0.818 45.805 45.100 -0.189 0.000 0.763 41 G HN 0.697 nan 8.290 nan 0.000 0.554 42 Q N -0.503 119.232 119.800 -0.107 0.000 2.083 42 Q HA 0.101 4.444 4.340 0.005 0.000 0.198 42 Q C 2.407 178.349 176.000 -0.097 0.000 0.969 42 Q CA 0.709 56.470 55.803 -0.070 0.000 0.838 42 Q CB -0.483 28.224 28.738 -0.052 0.000 0.900 42 Q HN 0.451 nan 8.270 nan 0.000 0.436 43 L N -0.295 120.850 121.223 -0.130 0.000 2.027 43 L HA -0.095 4.248 4.340 0.005 0.000 0.206 43 L C 1.921 178.680 176.870 -0.185 0.000 1.074 43 L CA 1.690 56.451 54.840 -0.131 0.000 0.745 43 L CB -0.302 41.680 42.059 -0.127 0.000 0.898 43 L HN 0.249 nan 8.230 nan 0.000 0.433 44 M N -0.866 118.532 119.600 -0.338 0.000 2.149 44 M HA -0.142 4.341 4.480 0.005 0.000 0.261 44 M C 2.197 178.314 176.300 -0.304 0.000 1.064 44 M CA 1.674 56.657 55.300 -0.528 0.000 1.102 44 M CB -1.214 30.693 32.600 -1.155 0.000 1.369 44 M HN 0.495 nan 8.290 nan 0.000 0.408 45 G N 0.485 109.172 108.800 -0.189 0.000 2.446 45 G HA2 -0.230 3.733 3.960 0.005 0.000 0.217 45 G HA3 -0.230 3.733 3.960 0.005 0.000 0.217 45 G C 1.308 176.270 174.900 0.104 0.000 1.168 45 G CA 1.060 46.245 45.100 0.142 0.000 0.771 45 G HN 0.521 nan 8.290 nan 0.000 0.551 46 E N 0.079 120.294 120.200 0.024 0.000 2.077 46 E HA -0.068 4.285 4.350 0.005 0.000 0.193 46 E C 2.509 179.131 176.600 0.036 0.000 0.989 46 E CA 0.716 57.133 56.400 0.028 0.000 0.800 46 E CB -0.176 29.521 29.700 -0.005 0.000 0.746 46 E HN 0.518 nan 8.360 nan 0.000 0.452 47 I N 1.194 121.767 120.570 0.005 0.000 2.286 47 I HA -0.266 3.907 4.170 0.005 0.000 0.248 47 I C 2.535 178.681 176.117 0.049 0.000 1.115 47 I CA 0.900 62.200 61.300 -0.000 0.000 1.392 47 I CB -0.336 37.632 38.000 -0.053 0.000 1.065 47 I HN 0.088 nan 8.210 nan 0.000 0.418 48 A N 0.999 123.892 122.820 0.122 0.000 1.902 48 A HA -0.204 4.119 4.320 0.005 0.000 0.217 48 A C 2.337 180.043 177.584 0.203 0.000 1.181 48 A CA 1.526 53.661 52.037 0.163 0.000 0.623 48 A CB -0.406 18.778 19.000 0.307 0.000 0.818 48 A HN 0.321 nan 8.150 nan 0.000 0.443 49 K N -0.288 120.254 120.400 0.236 0.000 2.057 49 K HA -0.087 4.237 4.320 0.005 0.000 0.207 49 K C 2.221 178.974 176.600 0.254 0.000 1.049 49 K CA 1.215 57.678 56.287 0.292 0.000 0.931 49 K CB -0.339 32.255 32.500 0.157 0.000 0.714 49 K HN 0.432 nan 8.250 nan 0.000 0.440 50 A N 1.463 124.366 122.820 0.138 0.000 2.067 50 A HA -0.131 4.192 4.320 0.005 0.000 0.219 50 A C 2.208 179.856 177.584 0.106 0.000 1.158 50 A CA 1.909 54.008 52.037 0.103 0.000 0.661 50 A CB -0.954 18.079 19.000 0.055 0.000 0.801 50 A HN 0.508 nan 8.150 nan 0.000 0.452 51 T N -3.078 111.517 114.554 0.069 0.000 2.881 51 T HA -0.130 4.223 4.350 0.005 0.000 0.270 51 T C 1.461 176.143 174.700 -0.030 0.000 1.068 51 T CA 1.367 63.528 62.100 0.102 0.000 1.131 51 T CB -0.689 68.176 68.868 -0.004 0.000 0.871 51 T HN 0.344 nan 8.240 nan 0.000 0.479 52 F N 1.127 121.092 119.950 0.025 0.000 2.502 52 F HA 0.298 4.826 4.527 0.001 0.000 0.298 52 F C 1.336 177.011 175.800 -0.209 0.000 1.111 52 F CA 0.051 57.982 58.000 -0.115 0.000 1.445 52 F CB -0.397 38.539 39.000 -0.107 0.000 1.081 52 F HN 0.101 nan 8.300 nan 0.000 0.558 53 M N 0.337 119.978 119.600 0.068 0.000 2.156 53 M HA 0.046 4.529 4.480 0.005 0.000 0.345 53 M C 0.539 176.882 176.300 0.071 0.000 1.398 53 M CA -0.334 54.977 55.300 0.019 0.000 1.148 53 M CB -0.256 32.391 32.600 0.078 0.000 1.663 53 M HN 0.125 nan 8.290 nan 0.000 0.464 54 Y N 1.447 121.811 120.300 0.107 0.000 2.132 54 Y HA -0.276 4.277 4.550 0.005 0.000 0.280 54 Y C 2.252 178.225 175.900 0.120 0.000 1.193 54 Y CA 2.130 60.287 58.100 0.094 0.000 1.157 54 Y CB -0.509 37.986 38.460 0.057 0.000 0.966 54 Y HN 0.646 nan 8.280 nan 0.000 0.511 55 E N -0.466 119.887 120.200 0.255 0.000 2.158 55 E HA -0.162 4.191 4.350 0.005 0.000 0.191 55 E C 1.832 178.518 176.600 0.143 0.000 0.982 55 E CA 0.776 57.279 56.400 0.172 0.000 0.823 55 E CB 0.075 29.852 29.700 0.128 0.000 0.766 55 E HN 0.607 nan 8.360 nan 0.000 0.468 56 Q N -0.738 119.149 119.800 0.144 0.000 2.250 56 Q HA -0.041 4.302 4.340 0.005 0.000 0.200 56 Q C 1.801 177.867 176.000 0.110 0.000 0.941 56 Q CA 0.399 56.264 55.803 0.103 0.000 0.872 56 Q CB -0.047 28.740 28.738 0.082 0.000 0.965 56 Q HN 0.248 nan 8.270 nan 0.000 0.480 57 F N 2.864 122.836 119.950 0.038 0.000 2.065 57 F HA -0.144 4.387 4.527 0.006 0.000 0.298 57 F C -0.946 174.880 175.800 0.043 0.000 1.112 57 F CA 1.435 59.449 58.000 0.023 0.000 1.212 57 F CB -0.915 38.099 39.000 0.024 0.000 0.975 57 F HN 0.008 nan 8.300 nan 0.000 0.476 58 P HA -0.209 nan 4.420 nan 0.000 0.216 58 P C 1.210 178.470 177.300 -0.067 0.000 1.150 58 P CA 2.274 65.379 63.100 0.010 0.000 0.837 58 P CB -0.329 31.452 31.700 0.134 0.000 0.786 59 E N -0.334 119.841 120.200 -0.042 0.000 2.112 59 E HA -0.111 4.242 4.350 0.005 0.000 0.190 59 E C 2.109 178.647 176.600 -0.103 0.000 0.979 59 E CA 0.552 56.926 56.400 -0.044 0.000 0.814 59 E CB -1.283 28.409 29.700 -0.013 0.000 0.762 59 E HN 0.177 nan 8.360 nan 0.000 0.460 60 L N 0.203 121.331 121.223 -0.157 0.000 1.990 60 L HA -0.210 4.133 4.340 0.005 0.000 0.213 60 L C 2.592 179.290 176.870 -0.287 0.000 1.072 60 L CA 1.467 56.182 54.840 -0.209 0.000 0.755 60 L CB -0.142 41.785 42.059 -0.220 0.000 0.889 60 L HN 0.204 nan 8.230 nan 0.000 0.432 61 M N -0.701 118.658 119.600 -0.402 0.000 2.132 61 M HA -0.195 4.289 4.480 0.005 0.000 0.263 61 M C 2.085 178.300 176.300 -0.141 0.000 1.065 61 M CA 1.694 56.772 55.300 -0.370 0.000 1.122 61 M CB -1.817 30.552 32.600 -0.384 0.000 1.365 61 M HN 0.349 nan 8.290 nan 0.000 0.411 62 N N 0.318 119.005 118.700 -0.023 0.000 2.104 62 N HA -0.194 4.549 4.740 0.005 0.000 0.190 62 N C 1.580 177.095 175.510 0.008 0.000 1.024 62 N CA 1.501 54.600 53.050 0.082 0.000 0.853 62 N CB -0.115 38.406 38.487 0.057 0.000 1.008 62 N HN 0.093 nan 8.380 nan 0.000 0.424 63 M N -0.102 119.453 119.600 -0.074 0.000 2.086 63 M HA -0.003 4.481 4.480 0.005 0.000 0.261 63 M C 1.776 177.982 176.300 -0.156 0.000 1.067 63 M CA 1.092 56.337 55.300 -0.093 0.000 1.116 63 M CB -0.815 31.724 32.600 -0.102 0.000 1.348 63 M HN 0.349 nan 8.290 nan 0.000 0.407 64 L N -0.651 120.399 121.223 -0.287 0.000 1.990 64 L HA -0.199 4.144 4.340 0.005 0.000 0.213 64 L C 1.903 178.494 176.870 -0.466 0.000 1.072 64 L CA 2.225 56.791 54.840 -0.457 0.000 0.755 64 L CB -1.201 40.447 42.059 -0.685 0.000 0.889 64 L HN 0.542 nan 8.230 nan 0.000 0.432 65 W N -1.070 120.123 121.300 -0.179 0.000 2.358 65 W HA -0.166 4.495 4.660 0.003 0.000 0.303 65 W C 3.013 179.472 176.519 -0.099 0.000 1.208 65 W CA 1.112 58.338 57.345 -0.198 0.000 1.274 65 W CB -0.702 28.566 29.460 -0.320 0.000 1.138 65 W HN 0.137 nan 8.180 nan 0.000 0.515 66 S N 0.098 115.877 115.700 0.132 0.000 2.368 66 S HA -0.142 4.331 4.470 0.005 0.000 0.225 66 S C 2.008 176.626 174.600 0.031 0.000 1.030 66 S CA 1.046 59.295 58.200 0.083 0.000 0.999 66 S CB -0.154 63.075 63.200 0.048 0.000 0.844 66 S HN 0.085 nan 8.310 nan 0.000 0.459 67 R N 0.500 120.982 120.500 -0.029 0.000 2.115 67 R HA 0.083 4.426 4.340 0.005 0.000 0.226 67 R C 2.284 178.557 176.300 -0.046 0.000 1.100 67 R CA 0.868 56.936 56.100 -0.053 0.000 0.980 67 R CB -0.788 29.451 30.300 -0.101 0.000 0.875 67 R HN 0.510 nan 8.270 nan 0.000 0.445 68 M N 0.100 119.674 119.600 -0.043 0.000 2.156 68 M HA -0.073 4.410 4.480 0.005 0.000 0.264 68 M C 1.238 177.572 176.300 0.056 0.000 1.067 68 M CA 1.683 56.974 55.300 -0.016 0.000 1.131 68 M CB 0.253 32.846 32.600 -0.011 0.000 1.368 68 M HN 0.026 nan 8.290 nan 0.000 0.416 69 L N -1.166 120.123 121.223 0.110 0.000 2.817 69 L HA 0.250 4.593 4.340 0.005 0.000 0.248 69 L C 0.066 177.008 176.870 0.119 0.000 1.133 69 L CA -0.172 54.752 54.840 0.140 0.000 0.935 69 L CB 0.361 42.534 42.059 0.189 0.000 1.266 69 L HN -0.043 nan 8.230 nan 0.000 0.535 70 K N 1.432 121.887 120.400 0.092 0.000 2.234 70 K HA 0.153 4.476 4.320 0.005 0.000 0.277 70 K C -0.474 176.171 176.600 0.075 0.000 1.038 70 K CA -0.411 55.924 56.287 0.081 0.000 0.888 70 K CB 0.840 33.380 32.500 0.067 0.000 1.091 70 K HN -0.100 nan 8.250 nan 0.000 0.467 71 D N 2.883 123.335 120.400 0.085 0.000 2.705 71 D HA -0.133 4.510 4.640 0.005 0.000 0.240 71 D C -0.107 176.258 176.300 0.108 0.000 1.137 71 D CA 0.711 54.762 54.000 0.086 0.000 0.677 71 D CB -0.989 39.848 40.800 0.062 0.000 1.049 71 D HN 0.765 nan 8.370 nan 0.000 0.427 72 N N -0.367 118.424 118.700 0.152 0.000 2.270 72 N HA 0.051 4.795 4.740 0.005 0.000 0.198 72 N C 1.306 177.018 175.510 0.336 0.000 1.117 72 N CA 0.035 53.208 53.050 0.206 0.000 0.845 72 N CB 0.091 38.693 38.487 0.191 0.000 0.980 72 N HN 0.207 nan 8.380 nan 0.000 0.486 73 K N 0.600 121.161 120.400 0.268 0.000 2.148 73 K HA -0.058 4.265 4.320 0.005 0.000 0.204 73 K C 1.282 178.101 176.600 0.364 0.000 1.050 73 K CA 1.381 57.823 56.287 0.259 0.000 0.942 73 K CB 0.153 32.744 32.500 0.151 0.000 0.724 73 K HN 0.470 nan 8.250 nan 0.000 0.446 74 K N -1.497 119.106 120.400 0.337 0.000 2.391 74 K HA 0.082 4.405 4.320 0.005 0.000 0.197 74 K C 0.330 177.105 176.600 0.292 0.000 1.087 74 K CA 0.120 56.670 56.287 0.439 0.000 1.012 74 K CB 0.337 32.997 32.500 0.266 0.000 0.925 74 K HN -0.090 nan 8.250 nan 0.000 0.547 75 N N 1.897 120.685 118.700 0.146 0.000 2.955 75 N HA 0.075 4.818 4.740 0.005 0.000 0.242 75 N C 0.420 175.853 175.510 -0.129 0.000 1.123 75 N CA -0.729 52.283 53.050 -0.065 0.000 0.949 75 N CB 0.352 38.799 38.487 -0.067 0.000 1.214 75 N HN 0.410 nan 8.380 nan 0.000 0.504 76 W N 2.684 123.816 121.300 -0.279 0.000 2.402 76 W HA -0.079 4.583 4.660 0.004 0.000 0.286 76 W C 0.915 177.321 176.519 -0.188 0.000 1.221 76 W CA 0.230 57.402 57.345 -0.287 0.000 1.257 76 W CB -0.393 28.727 29.460 -0.566 0.000 1.120 76 W HN 0.369 nan 8.180 nan 0.000 0.551 77 R N 0.817 120.685 120.500 -1.053 0.000 2.081 77 R HA -0.150 4.193 4.340 0.005 0.000 0.235 77 R C 2.571 178.654 176.300 -0.362 0.000 1.131 77 R CA 2.120 57.679 56.100 -0.901 0.000 0.960 77 R CB -0.562 29.092 30.300 -1.076 0.000 0.856 77 R HN 0.131 nan 8.270 nan 0.000 0.436 78 R N 0.616 120.934 120.500 -0.302 0.000 2.081 78 R HA -0.125 4.218 4.340 0.005 0.000 0.235 78 R C 2.073 178.286 176.300 -0.145 0.000 1.131 78 R CA 1.438 57.424 56.100 -0.189 0.000 0.960 78 R CB -0.183 30.031 30.300 -0.143 0.000 0.856 78 R HN 0.036 nan 8.270 nan 0.000 0.436 79 V N 0.201 120.035 119.914 -0.134 0.000 2.261 79 V HA -0.276 3.847 4.120 0.005 0.000 0.246 79 V C 2.070 178.129 176.094 -0.059 0.000 1.047 79 V CA 1.979 64.195 62.300 -0.140 0.000 1.015 79 V CB -0.847 30.776 31.823 -0.332 0.000 0.642 79 V HN 0.393 nan 8.190 nan 0.000 0.446 80 Y N 1.249 121.469 120.300 -0.133 0.000 2.145 80 Y HA -0.220 4.333 4.550 0.005 0.000 0.286 80 Y C 2.497 178.348 175.900 -0.081 0.000 1.145 80 Y CA 1.674 59.738 58.100 -0.060 0.000 1.148 80 Y CB -0.448 38.062 38.460 0.083 0.000 0.981 80 Y HN 0.193 nan 8.280 nan 0.000 0.507 81 K N -0.574 119.679 120.400 -0.244 0.000 2.063 81 K HA -0.148 4.175 4.320 0.005 0.000 0.208 81 K C 2.179 178.630 176.600 -0.248 0.000 1.048 81 K CA 1.698 57.808 56.287 -0.295 0.000 0.928 81 K CB -0.255 32.111 32.500 -0.222 0.000 0.713 81 K HN 0.202 nan 8.250 nan 0.000 0.442 82 S N 1.305 116.884 115.700 -0.202 0.000 2.423 82 S HA -0.060 4.413 4.470 0.005 0.000 0.231 82 S C 1.866 176.344 174.600 -0.202 0.000 1.014 82 S CA 0.892 58.967 58.200 -0.209 0.000 0.965 82 S CB -0.123 62.964 63.200 -0.189 0.000 0.785 82 S HN 0.193 nan 8.310 nan 0.000 0.495 83 L N 0.718 121.847 121.223 -0.157 0.000 2.095 83 L HA 0.012 4.355 4.340 0.005 0.000 0.204 83 L C 2.099 178.894 176.870 -0.124 0.000 1.080 83 L CA 0.797 55.577 54.840 -0.099 0.000 0.759 83 L CB -0.516 41.541 42.059 -0.004 0.000 0.914 83 L HN 0.280 nan 8.230 nan 0.000 0.439 84 L N -0.677 120.408 121.223 -0.230 0.000 2.046 84 L HA -0.237 4.106 4.340 0.005 0.000 0.208 84 L C 2.529 179.331 176.870 -0.113 0.000 1.077 84 L CA 0.888 55.604 54.840 -0.208 0.000 0.747 84 L CB -0.589 41.266 42.059 -0.340 0.000 0.896 84 L HN 0.234 nan 8.230 nan 0.000 0.432 85 L N -0.334 120.797 121.223 -0.154 0.000 2.027 85 L HA -0.179 4.164 4.340 0.005 0.000 0.206 85 L C 2.355 179.185 176.870 -0.066 0.000 1.074 85 L CA 1.472 56.242 54.840 -0.118 0.000 0.745 85 L CB -0.506 41.446 42.059 -0.178 0.000 0.898 85 L HN 0.078 nan 8.230 nan 0.000 0.433 86 L N 0.286 121.430 121.223 -0.132 0.000 1.997 86 L HA -0.236 4.107 4.340 0.005 0.000 0.216 86 L C 2.566 179.443 176.870 0.011 0.000 1.074 86 L CA 2.371 57.147 54.840 -0.107 0.000 0.763 86 L CB -1.291 40.671 42.059 -0.163 0.000 0.890 86 L HN 0.357 nan 8.230 nan 0.000 0.434 87 A N -1.808 121.031 122.820 0.032 0.000 1.908 87 A HA -0.310 4.013 4.320 0.005 0.000 0.218 87 A C 2.332 179.969 177.584 0.088 0.000 1.181 87 A CA 1.936 54.016 52.037 0.071 0.000 0.627 87 A CB -1.267 17.752 19.000 0.032 0.000 0.818 87 A HN 0.651 nan 8.150 nan 0.000 0.445 88 Y N 0.456 120.739 120.300 -0.028 0.000 2.145 88 Y HA -0.182 4.374 4.550 0.010 0.000 0.286 88 Y C 2.030 177.931 175.900 0.001 0.000 1.145 88 Y CA 2.032 60.121 58.100 -0.018 0.000 1.148 88 Y CB -0.173 38.260 38.460 -0.044 0.000 0.981 88 Y HN 0.225 nan 8.280 nan 0.000 0.507 89 L N -0.534 120.790 121.223 0.168 0.000 2.093 89 L HA -0.197 4.146 4.340 0.005 0.000 0.208 89 L C 2.323 179.200 176.870 0.012 0.000 1.085 89 L CA 1.066 55.953 54.840 0.077 0.000 0.755 89 L CB -0.524 41.556 42.059 0.036 0.000 0.904 89 L HN 0.293 nan 8.230 nan 0.000 0.435 90 I N -0.151 120.448 120.570 0.049 0.000 2.264 90 I HA -0.299 3.874 4.170 0.005 0.000 0.248 90 I C 2.656 178.821 176.117 0.079 0.000 1.111 90 I CA 1.460 62.807 61.300 0.078 0.000 1.382 90 I CB -0.206 37.892 38.000 0.162 0.000 1.060 90 I HN 0.230 nan 8.210 nan 0.000 0.418 91 R N 0.132 120.665 120.500 0.056 0.000 2.127 91 R HA 0.050 4.393 4.340 0.005 0.000 0.217 91 R C 1.508 177.762 176.300 -0.076 0.000 1.074 91 R CA 0.867 56.981 56.100 0.025 0.000 0.991 91 R CB -0.028 30.268 30.300 -0.006 0.000 0.895 91 R HN 0.402 nan 8.270 nan 0.000 0.450 92 N N -0.471 118.128 118.700 -0.169 0.000 2.210 92 N HA 0.077 4.820 4.740 0.005 0.000 0.203 92 N C 0.500 176.037 175.510 0.045 0.000 1.175 92 N CA 0.232 53.200 53.050 -0.137 0.000 0.894 92 N CB 1.421 39.640 38.487 -0.445 0.000 1.041 92 N HN 0.096 nan 8.380 nan 0.000 0.506 93 G N 0.331 109.108 108.800 -0.037 0.000 2.671 93 G HA2 0.244 4.207 3.960 0.005 0.000 0.275 93 G HA3 0.244 4.207 3.960 0.005 0.000 0.275 93 G C -0.359 174.214 174.900 -0.545 0.000 1.368 93 G CA -0.206 44.764 45.100 -0.215 0.000 1.044 93 G HN 0.024 nan 8.290 nan 0.000 0.543 94 S N -1.138 113.946 115.700 -1.027 0.000 2.560 94 S HA 0.003 4.476 4.470 0.005 0.000 0.284 94 S C 1.441 175.858 174.600 -0.304 0.000 1.327 94 S CA 0.203 57.870 58.200 -0.888 0.000 1.055 94 S CB 0.507 63.211 63.200 -0.826 0.000 0.868 94 S HN 0.602 nan 8.310 nan 0.000 0.506 95 E N 3.027 123.128 120.200 -0.165 0.000 2.197 95 E HA -0.274 4.079 4.350 0.005 0.000 0.205 95 E C 2.018 178.563 176.600 -0.092 0.000 1.029 95 E CA 1.647 57.995 56.400 -0.087 0.000 0.828 95 E CB -0.059 29.608 29.700 -0.056 0.000 0.737 95 E HN 0.634 nan 8.360 nan 0.000 0.464 96 R N -0.210 120.177 120.500 -0.189 0.000 2.200 96 R HA -0.118 4.225 4.340 0.005 0.000 0.234 96 R C 2.278 178.654 176.300 0.127 0.000 1.127 96 R CA 0.868 56.843 56.100 -0.207 0.000 0.989 96 R CB -0.121 29.695 30.300 -0.808 0.000 0.869 96 R HN 0.091 nan 8.270 nan 0.000 0.459 97 V N 0.319 120.339 119.914 0.177 0.000 2.490 97 V HA -0.196 3.927 4.120 0.005 0.000 0.250 97 V C 2.208 178.421 176.094 0.199 0.000 1.061 97 V CA 1.429 63.890 62.300 0.268 0.000 1.064 97 V CB -0.170 31.730 31.823 0.128 0.000 0.670 97 V HN 0.122 nan 8.190 nan 0.000 0.461 98 V N -0.181 119.791 119.914 0.098 0.000 2.283 98 V HA -0.235 3.888 4.120 0.005 0.000 0.243 98 V C 2.561 178.711 176.094 0.093 0.000 1.039 98 V CA 2.456 64.792 62.300 0.060 0.000 1.016 98 V CB -1.117 30.685 31.823 -0.036 0.000 0.650 98 V HN 0.611 nan 8.190 nan 0.000 0.449 99 T N -0.195 114.407 114.554 0.079 0.000 2.624 99 T HA -0.345 4.008 4.350 0.005 0.000 0.266 99 T C 2.093 176.891 174.700 0.162 0.000 1.050 99 T CA 2.370 64.527 62.100 0.095 0.000 1.163 99 T CB -0.570 68.341 68.868 0.070 0.000 0.861 99 T HN 0.487 nan 8.240 nan 0.000 0.443 100 S N 0.676 116.547 115.700 0.284 0.000 2.368 100 S HA -0.059 4.414 4.470 0.005 0.000 0.225 100 S C 2.391 177.220 174.600 0.381 0.000 1.030 100 S CA 1.343 59.775 58.200 0.387 0.000 0.999 100 S CB -0.607 62.933 63.200 0.566 0.000 0.844 100 S HN 0.570 nan 8.310 nan 0.000 0.459 101 A N 1.798 124.862 122.820 0.407 0.000 1.902 101 A HA -0.091 4.232 4.320 0.005 0.000 0.217 101 A C 2.198 179.866 177.584 0.140 0.000 1.181 101 A CA 1.487 53.737 52.037 0.356 0.000 0.623 101 A CB -0.609 18.585 19.000 0.323 0.000 0.818 101 A HN 0.655 nan 8.150 nan 0.000 0.443 102 R N -0.201 120.354 120.500 0.090 0.000 2.096 102 R HA -0.123 4.220 4.340 0.005 0.000 0.235 102 R C 2.013 178.304 176.300 -0.016 0.000 1.127 102 R CA 1.512 57.624 56.100 0.021 0.000 0.968 102 R CB -0.355 29.952 30.300 0.012 0.000 0.861 102 R HN 0.674 nan 8.270 nan 0.000 0.440 103 E N -0.184 120.003 120.200 -0.022 0.000 2.153 103 E HA -0.162 4.191 4.350 0.005 0.000 0.194 103 E C 0.862 177.276 176.600 -0.310 0.000 0.988 103 E CA 1.054 57.372 56.400 -0.137 0.000 0.811 103 E CB -0.009 29.599 29.700 -0.155 0.000 0.746 103 E HN 0.529 nan 8.360 nan 0.000 0.466 104 H N -0.599 118.293 119.070 -0.298 0.000 2.519 104 H HA 0.116 4.675 4.556 0.004 0.000 0.289 104 H C 1.310 176.501 175.328 -0.228 0.000 1.040 104 H CA -0.253 55.534 56.048 -0.436 0.000 1.165 104 H CB 0.248 29.314 29.762 -1.161 0.000 1.462 104 H HN 0.071 nan 8.280 nan 0.000 0.555 105 I N -0.243 120.288 120.570 -0.064 0.000 2.194 105 I HA -0.355 3.818 4.170 0.005 0.000 0.246 105 I C 1.176 177.204 176.117 -0.149 0.000 1.093 105 I CA 1.698 62.934 61.300 -0.107 0.000 1.355 105 I CB -0.056 37.825 38.000 -0.199 0.000 1.046 105 I HN 0.280 nan 8.210 nan 0.000 0.413 106 Y N 0.414 120.706 120.300 -0.014 0.000 2.457 106 Y HA -0.152 4.402 4.550 0.007 0.000 0.292 106 Y C 2.275 178.189 175.900 0.023 0.000 1.125 106 Y CA 1.059 59.161 58.100 0.005 0.000 1.254 106 Y CB -0.517 37.936 38.460 -0.013 0.000 1.012 106 Y HN 0.231 nan 8.280 nan 0.000 0.555 107 D N 0.100 120.580 120.400 0.134 0.000 2.117 107 D HA -0.159 4.484 4.640 0.005 0.000 0.197 107 D C 2.207 178.593 176.300 0.144 0.000 0.987 107 D CA 1.191 55.267 54.000 0.127 0.000 0.829 107 D CB -0.362 40.499 40.800 0.102 0.000 0.961 107 D HN 0.314 nan 8.370 nan 0.000 0.460 108 L N 0.419 121.717 121.223 0.125 0.000 2.046 108 L HA -0.132 4.211 4.340 0.005 0.000 0.208 108 L C 2.650 179.586 176.870 0.110 0.000 1.077 108 L CA 1.115 56.041 54.840 0.144 0.000 0.747 108 L CB -0.206 41.938 42.059 0.142 0.000 0.896 108 L HN -0.082 nan 8.230 nan 0.000 0.432 109 R N -0.274 120.268 120.500 0.069 0.000 2.115 109 R HA -0.124 4.219 4.340 0.005 0.000 0.230 109 R C 2.578 178.951 176.300 0.122 0.000 1.111 109 R CA 1.440 57.578 56.100 0.064 0.000 0.976 109 R CB -0.314 29.979 30.300 -0.012 0.000 0.870 109 R HN 0.473 nan 8.270 nan 0.000 0.445 110 S N 0.685 116.476 115.700 0.151 0.000 2.419 110 S HA -0.101 4.373 4.470 0.005 0.000 0.233 110 S C 1.862 176.576 174.600 0.189 0.000 1.016 110 S CA 0.937 59.236 58.200 0.166 0.000 0.974 110 S CB -0.268 63.030 63.200 0.164 0.000 0.786 110 S HN 0.262 nan 8.310 nan 0.000 0.492 111 L N 0.774 122.106 121.223 0.183 0.000 2.418 111 L HA 0.165 4.508 4.340 0.005 0.000 0.218 111 L C 2.514 179.504 176.870 0.201 0.000 1.125 111 L CA 0.672 55.639 54.840 0.211 0.000 0.835 111 L CB -0.455 41.683 42.059 0.131 0.000 0.953 111 L HN 0.331 nan 8.230 nan 0.000 0.454 112 E N 0.273 120.565 120.200 0.152 0.000 2.455 112 E HA -0.209 4.144 4.350 0.005 0.000 0.202 112 E C 0.837 177.530 176.600 0.156 0.000 1.045 112 E CA 0.561 57.038 56.400 0.130 0.000 0.872 112 E CB -0.019 29.741 29.700 0.100 0.000 0.792 112 E HN 0.294 nan 8.360 nan 0.000 0.542 113 N N -0.414 118.407 118.700 0.202 0.000 2.234 113 N HA -0.038 4.705 4.740 0.005 0.000 0.227 113 N C -1.157 174.545 175.510 0.319 0.000 1.151 113 N CA -0.234 52.965 53.050 0.249 0.000 0.865 113 N CB 0.127 38.734 38.487 0.200 0.000 1.066 113 N HN 0.057 nan 8.380 nan 0.000 0.515 114 Y N 1.333 121.712 120.300 0.131 0.000 2.650 114 Y HA 0.079 4.633 4.550 0.006 0.000 0.342 114 Y C -0.430 175.486 175.900 0.026 0.000 1.110 114 Y CA 0.395 58.569 58.100 0.123 0.000 1.438 114 Y CB -0.187 38.333 38.460 0.100 0.000 1.181 114 Y HN 0.173 nan 8.280 nan 0.000 0.526 115 H N 5.933 124.861 119.070 -0.237 0.000 2.466 115 H HA 0.487 5.046 4.556 0.005 0.000 0.338 115 H C -1.565 173.664 175.328 -0.165 0.000 1.091 115 H CA -0.510 55.462 56.048 -0.127 0.000 1.207 115 H CB 1.075 30.777 29.762 -0.100 0.000 1.466 115 H HN 0.621 nan 8.280 nan 0.000 0.493 116 F N 3.208 123.069 119.950 -0.149 0.000 2.670 116 F HA 0.357 4.887 4.527 0.005 0.000 0.332 116 F C -1.833 173.887 175.800 -0.133 0.000 1.179 116 F CA -0.648 57.275 58.000 -0.127 0.000 1.076 116 F CB 1.048 40.015 39.000 -0.054 0.000 1.322 116 F HN 0.301 nan 8.300 nan 0.000 0.515 117 V N 4.902 124.652 119.914 -0.273 0.000 2.417 117 V HA 0.284 4.407 4.120 0.005 0.000 0.291 117 V C -0.251 175.699 176.094 -0.240 0.000 1.024 117 V CA -0.748 61.455 62.300 -0.162 0.000 0.861 117 V CB 1.489 33.230 31.823 -0.137 0.000 0.985 117 V HN 0.606 nan 8.190 nan 0.000 0.436 118 D N 2.916 123.340 120.400 0.040 0.000 2.443 118 D HA -0.070 4.574 4.640 0.005 0.000 0.234 118 D C 1.501 177.774 176.300 -0.045 0.000 1.172 118 D CA 0.378 54.443 54.000 0.107 0.000 0.878 118 D CB 0.734 41.591 40.800 0.095 0.000 1.204 118 D HN 0.813 nan 8.370 nan 0.000 0.453 119 E N 1.982 122.129 120.200 -0.088 0.000 2.284 119 E HA -0.289 4.064 4.350 0.005 0.000 0.200 119 E C 0.138 176.550 176.600 -0.314 0.000 1.008 119 E CA 1.451 57.711 56.400 -0.234 0.000 0.829 119 E CB -0.132 29.393 29.700 -0.292 0.000 0.744 119 E HN 0.596 nan 8.360 nan 0.000 0.491 120 H N -1.321 117.767 119.070 0.031 0.000 2.505 120 H HA 0.327 4.886 4.556 0.005 0.000 0.289 120 H C 0.991 176.313 175.328 -0.010 0.000 1.052 120 H CA 0.145 56.200 56.048 0.010 0.000 1.156 120 H CB 0.992 30.762 29.762 0.014 0.000 1.507 120 H HN 0.329 nan 8.280 nan 0.000 0.548 121 G N 1.411 110.236 108.800 0.043 0.000 2.179 121 G HA2 -0.303 3.660 3.960 0.005 0.000 0.257 121 G HA3 -0.303 3.660 3.960 0.005 0.000 0.257 121 G C -0.055 174.847 174.900 0.003 0.000 1.010 121 G CA -0.166 44.939 45.100 0.008 0.000 0.736 121 G HN 0.202 nan 8.290 nan 0.000 0.513 122 K N 0.864 121.274 120.400 0.016 0.000 2.227 122 K HA 0.265 4.588 4.320 0.005 0.000 0.280 122 K C -0.397 176.152 176.600 -0.085 0.000 1.041 122 K CA -0.719 55.546 56.287 -0.037 0.000 0.905 122 K CB 1.395 33.871 32.500 -0.040 0.000 1.068 122 K HN 0.184 nan 8.250 nan 0.000 0.470 123 D N 3.462 123.801 120.400 -0.102 0.000 2.359 123 D HA -0.008 4.635 4.640 0.005 0.000 0.250 123 D C 0.521 176.691 176.300 -0.216 0.000 1.264 123 D CA 0.217 54.147 54.000 -0.116 0.000 0.911 123 D CB 0.743 41.490 40.800 -0.088 0.000 1.056 123 D HN 0.235 nan 8.370 nan 0.000 0.499 124 Q N 2.209 121.835 119.800 -0.290 0.000 2.376 124 Q HA 0.080 4.423 4.340 0.005 0.000 0.206 124 Q C 1.835 177.665 176.000 -0.283 0.000 0.921 124 Q CA 0.381 55.831 55.803 -0.589 0.000 0.911 124 Q CB 0.324 28.207 28.738 -1.425 0.000 1.032 124 Q HN 0.576 nan 8.270 nan 0.000 0.510 125 G N 1.293 110.067 108.800 -0.043 0.000 2.448 125 G HA2 -0.167 3.796 3.960 0.005 0.000 0.218 125 G HA3 -0.167 3.796 3.960 0.005 0.000 0.218 125 G C 1.496 176.371 174.900 -0.043 0.000 1.135 125 G CA 0.107 45.270 45.100 0.104 0.000 0.784 125 G HN 0.317 nan 8.290 nan 0.000 0.543 126 I N 0.482 120.979 120.570 -0.122 0.000 2.226 126 I HA -0.188 3.985 4.170 0.005 0.000 0.245 126 I C 2.477 178.535 176.117 -0.098 0.000 1.100 126 I CA 1.314 62.543 61.300 -0.118 0.000 1.374 126 I CB -0.133 37.803 38.000 -0.107 0.000 1.057 126 I HN 0.216 nan 8.210 nan 0.000 0.413 127 N N 1.042 119.655 118.700 -0.144 0.000 2.166 127 N HA -0.198 4.545 4.740 0.005 0.000 0.186 127 N C 1.975 177.429 175.510 -0.093 0.000 1.019 127 N CA 1.467 54.430 53.050 -0.144 0.000 0.856 127 N CB -0.086 38.259 38.487 -0.236 0.000 0.993 127 N HN 0.402 nan 8.380 nan 0.000 0.426 128 I N 1.126 121.641 120.570 -0.092 0.000 2.179 128 I HA -0.247 3.926 4.170 0.005 0.000 0.242 128 I C 2.477 178.614 176.117 0.033 0.000 1.088 128 I CA 1.056 62.352 61.300 -0.007 0.000 1.357 128 I CB -0.175 37.803 38.000 -0.038 0.000 1.051 128 I HN 0.124 nan 8.210 nan 0.000 0.409 129 R N 0.301 120.821 120.500 0.033 0.000 2.115 129 R HA -0.148 4.195 4.340 0.005 0.000 0.230 129 R C 2.237 178.560 176.300 0.037 0.000 1.111 129 R CA 1.148 57.277 56.100 0.048 0.000 0.976 129 R CB -0.277 30.034 30.300 0.019 0.000 0.870 129 R HN 0.538 nan 8.270 nan 0.000 0.445 130 Q N 0.484 120.295 119.800 0.017 0.000 2.096 130 Q HA -0.125 4.219 4.340 0.005 0.000 0.197 130 Q C 2.032 178.051 176.000 0.031 0.000 0.964 130 Q CA 1.143 56.957 55.803 0.017 0.000 0.838 130 Q CB -0.012 28.726 28.738 -0.001 0.000 0.906 130 Q HN 0.080 nan 8.270 nan 0.000 0.444 131 K N 1.049 121.473 120.400 0.040 0.000 2.026 131 K HA -0.129 4.194 4.320 0.005 0.000 0.208 131 K C 1.852 178.495 176.600 0.071 0.000 1.048 131 K CA 1.182 57.508 56.287 0.065 0.000 0.929 131 K CB -0.624 31.943 32.500 0.112 0.000 0.713 131 K HN 0.048 nan 8.250 nan 0.000 0.439 132 V N 1.117 121.076 119.914 0.074 0.000 2.515 132 V HA -0.207 3.916 4.120 0.005 0.000 0.250 132 V C 2.363 178.504 176.094 0.078 0.000 1.058 132 V CA 2.187 64.537 62.300 0.083 0.000 1.064 132 V CB -0.448 31.427 31.823 0.087 0.000 0.675 132 V HN 0.554 nan 8.190 nan 0.000 0.461 133 K N -0.091 120.347 120.400 0.064 0.000 2.044 133 K HA -0.253 4.070 4.320 0.005 0.000 0.210 133 K C 2.022 178.660 176.600 0.063 0.000 1.049 133 K CA 2.334 58.656 56.287 0.057 0.000 0.927 133 K CB -0.249 32.278 32.500 0.046 0.000 0.713 133 K HN 0.647 nan 8.250 nan 0.000 0.443 134 E N 0.486 120.722 120.200 0.060 0.000 2.110 134 E HA -0.189 4.164 4.350 0.005 0.000 0.193 134 E C 2.172 178.841 176.600 0.115 0.000 0.988 134 E CA 1.176 57.614 56.400 0.063 0.000 0.804 134 E CB -0.086 29.628 29.700 0.023 0.000 0.745 134 E HN 0.339 nan 8.360 nan 0.000 0.458 135 L N 0.561 121.857 121.223 0.121 0.000 2.046 135 L HA -0.174 4.169 4.340 0.005 0.000 0.208 135 L C 2.521 179.502 176.870 0.185 0.000 1.077 135 L CA 0.700 55.652 54.840 0.186 0.000 0.747 135 L CB -0.350 41.798 42.059 0.149 0.000 0.896 135 L HN 0.038 nan 8.230 nan 0.000 0.432 136 V N -0.053 119.935 119.914 0.123 0.000 2.287 136 V HA -0.309 3.814 4.120 0.005 0.000 0.248 136 V C 2.365 178.507 176.094 0.080 0.000 1.053 136 V CA 1.932 64.280 62.300 0.081 0.000 1.027 136 V CB -0.444 31.404 31.823 0.043 0.000 0.646 136 V HN 0.456 nan 8.190 nan 0.000 0.447 137 E N -0.721 119.540 120.200 0.100 0.000 2.031 137 E HA -0.242 4.111 4.350 0.005 0.000 0.193 137 E C 2.043 178.733 176.600 0.150 0.000 0.994 137 E CA 1.680 58.142 56.400 0.102 0.000 0.800 137 E CB -0.294 29.465 29.700 0.099 0.000 0.752 137 E HN 0.541 nan 8.360 nan 0.000 0.447 138 F N 1.566 121.526 119.950 0.016 0.000 2.043 138 F HA -0.262 4.266 4.527 0.001 0.000 0.297 138 F C 2.221 178.032 175.800 0.019 0.000 1.121 138 F CA 1.650 59.659 58.000 0.016 0.000 1.199 138 F CB -0.782 38.229 39.000 0.018 0.000 0.968 138 F HN -0.020 nan 8.300 nan 0.000 0.478 139 A N -0.562 122.213 122.820 -0.075 0.000 2.032 139 A HA -0.241 4.082 4.320 0.005 0.000 0.221 139 A C 1.955 179.479 177.584 -0.100 0.000 1.165 139 A CA 1.896 53.854 52.037 -0.132 0.000 0.645 139 A CB -0.760 18.245 19.000 0.010 0.000 0.807 139 A HN 0.693 nan 8.150 nan 0.000 0.453 140 Q N -1.151 118.618 119.800 -0.052 0.000 2.280 140 Q HA 0.073 4.416 4.340 0.005 0.000 0.201 140 Q C -0.644 175.333 176.000 -0.039 0.000 0.890 140 Q CA -0.024 55.756 55.803 -0.038 0.000 0.947 140 Q CB 0.453 29.182 28.738 -0.015 0.000 1.081 140 Q HN 0.454 nan 8.270 nan 0.000 0.502 141 D N 0.378 120.739 120.400 -0.065 0.000 2.432 141 D HA 0.044 4.687 4.640 0.005 0.000 0.265 141 D C -0.176 176.067 176.300 -0.094 0.000 1.160 141 D CA -0.210 53.764 54.000 -0.044 0.000 0.911 141 D CB 1.011 41.824 40.800 0.022 0.000 1.052 141 D HN -0.090 nan 8.370 nan 0.000 0.508 142 D N 1.999 122.354 120.400 -0.076 0.000 2.218 142 D HA -0.157 4.486 4.640 0.005 0.000 0.204 142 D C 1.258 177.526 176.300 -0.054 0.000 0.976 142 D CA 0.970 54.921 54.000 -0.082 0.000 0.853 142 D CB 0.395 41.162 40.800 -0.055 0.000 0.939 142 D HN 0.464 nan 8.370 nan 0.000 0.481 143 D N -0.913 119.473 120.400 -0.023 0.000 2.084 143 D HA -0.073 4.570 4.640 0.005 0.000 0.194 143 D C 2.121 178.438 176.300 0.028 0.000 0.990 143 D CA 0.963 54.965 54.000 0.004 0.000 0.826 143 D CB 0.198 41.006 40.800 0.014 0.000 0.971 143 D HN 0.042 nan 8.370 nan 0.000 0.453 144 R N -0.385 120.147 120.500 0.053 0.000 2.092 144 R HA -0.016 4.327 4.340 0.005 0.000 0.231 144 R C 2.461 178.871 176.300 0.182 0.000 1.119 144 R CA 0.548 56.740 56.100 0.155 0.000 0.970 144 R CB -0.240 30.224 30.300 0.273 0.000 0.864 144 R HN 0.262 nan 8.270 nan 0.000 0.440 145 L N 0.118 121.288 121.223 -0.088 0.000 2.042 145 L HA -0.212 4.131 4.340 0.005 0.000 0.210 145 L C 2.492 179.335 176.870 -0.046 0.000 1.076 145 L CA 1.547 56.220 54.840 -0.278 0.000 0.749 145 L CB -0.246 41.559 42.059 -0.423 0.000 0.893 145 L HN 0.134 nan 8.230 nan 0.000 0.432 146 R N -0.857 119.630 120.500 -0.023 0.000 2.148 146 R HA -0.097 4.247 4.340 0.005 0.000 0.223 146 R C 2.153 178.474 176.300 0.035 0.000 1.088 146 R CA 0.621 56.723 56.100 0.003 0.000 0.985 146 R CB 0.050 30.346 30.300 -0.006 0.000 0.880 146 R HN 0.317 nan 8.270 nan 0.000 0.451 147 E N 0.492 120.727 120.200 0.059 0.000 2.060 147 E HA -0.110 4.243 4.350 0.005 0.000 0.189 147 E C 1.837 178.485 176.600 0.080 0.000 0.974 147 E CA 0.733 57.171 56.400 0.063 0.000 0.808 147 E CB 0.026 29.763 29.700 0.062 0.000 0.768 147 E HN 0.217 nan 8.360 nan 0.000 0.453 148 E N 1.002 121.288 120.200 0.143 0.000 2.097 148 E HA -0.180 4.173 4.350 0.005 0.000 0.196 148 E C 2.120 178.783 176.600 0.106 0.000 1.000 148 E CA 0.959 57.451 56.400 0.153 0.000 0.804 148 E CB -0.182 29.718 29.700 0.333 0.000 0.740 148 E HN 0.222 nan 8.360 nan 0.000 0.454 149 R N 0.524 121.085 120.500 0.102 0.000 2.090 149 R HA -0.025 4.318 4.340 0.005 0.000 0.228 149 R C 2.420 178.743 176.300 0.037 0.000 1.110 149 R CA 0.914 57.051 56.100 0.061 0.000 0.973 149 R CB -0.086 30.244 30.300 0.050 0.000 0.869 149 R HN 0.057 nan 8.270 nan 0.000 0.440 150 K N 0.893 121.314 120.400 0.034 0.000 2.063 150 K HA -0.157 4.166 4.320 0.005 0.000 0.208 150 K C 1.980 178.589 176.600 0.015 0.000 1.048 150 K CA 1.451 57.751 56.287 0.021 0.000 0.928 150 K CB -0.011 32.501 32.500 0.020 0.000 0.713 150 K HN 0.056 nan 8.250 nan 0.000 0.442 151 K N 0.397 120.808 120.400 0.019 0.000 2.032 151 K HA -0.169 4.154 4.320 0.005 0.000 0.209 151 K C 2.191 178.791 176.600 -0.001 0.000 1.048 151 K CA 1.494 57.787 56.287 0.010 0.000 0.927 151 K CB -0.196 32.311 32.500 0.011 0.000 0.712 151 K HN 0.164 nan 8.250 nan 0.000 0.441 152 A N 1.487 124.303 122.820 -0.006 0.000 1.877 152 A HA -0.232 4.092 4.320 0.005 0.000 0.216 152 A C 2.017 179.591 177.584 -0.016 0.000 1.186 152 A CA 1.719 53.739 52.037 -0.028 0.000 0.620 152 A CB -0.436 18.532 19.000 -0.053 0.000 0.822 152 A HN 0.224 nan 8.150 nan 0.000 0.443 153 K N -0.317 120.082 120.400 -0.003 0.000 2.074 153 K HA -0.217 4.106 4.320 0.005 0.000 0.209 153 K C 2.072 178.668 176.600 -0.007 0.000 1.048 153 K CA 1.639 57.924 56.287 -0.004 0.000 0.926 153 K CB -0.136 32.363 32.500 -0.001 0.000 0.713 153 K HN 0.285 nan 8.250 nan 0.000 0.444 154 K N 0.718 121.116 120.400 -0.004 0.000 2.059 154 K HA -0.213 4.111 4.320 0.005 0.000 0.212 154 K C 1.816 178.414 176.600 -0.002 0.000 1.050 154 K CA 1.695 57.981 56.287 -0.003 0.000 0.927 154 K CB -0.388 32.112 32.500 -0.001 0.000 0.714 154 K HN 0.389 nan 8.250 nan 0.000 0.447 155 N N 0.666 119.365 118.700 -0.002 0.000 2.028 155 N HA -0.153 4.590 4.740 0.005 0.000 0.194 155 N C 1.803 177.317 175.510 0.007 0.000 1.050 155 N CA 1.202 54.255 53.050 0.004 0.000 0.848 155 N CB -0.095 38.394 38.487 0.003 0.000 1.038 155 N HN 0.209 nan 8.380 nan 0.000 0.423 156 K N 0.957 121.360 120.400 0.005 0.000 2.030 156 K HA -0.227 4.096 4.320 0.005 0.000 0.222 156 K C 1.540 178.138 176.600 -0.003 0.000 1.056 156 K CA 1.986 58.275 56.287 0.005 0.000 0.957 156 K CB -0.274 32.223 32.500 -0.004 0.000 0.727 156 K HN 0.198 nan 8.250 nan 0.000 0.452 157 D N 0.664 121.058 120.400 -0.009 0.000 2.120 157 D HA -0.155 4.488 4.640 0.005 0.000 0.191 157 D C 1.120 177.416 176.300 -0.006 0.000 0.994 157 D CA 1.201 55.194 54.000 -0.012 0.000 0.838 157 D CB -0.340 40.453 40.800 -0.012 0.000 0.976 157 D HN 0.274 nan 8.370 nan 0.000 0.447 158 K N 0.000 120.398 120.400 -0.003 0.000 2.780 158 K HA 0.000 4.323 4.320 0.005 0.000 0.191 158 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 158 K CB 0.000 32.500 32.500 0.001 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543