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 1c02_1_A DATA FIRST_RESID 2 DATA SEQUENCE STIPSEIINW TILNEIISMD DDDSDFSKGL IIQFIDQAQT TFAQMQRQLD DATA SEQUENCE GEKNLTELDN LGHFLKGSSA ALGLQRIAWV CERIQNLGRK MQHFFPNKTE DATA SEQUENCE LVNTLSDKSI INGINIDEDD EEIKIQVDDK DENSIYLILI AKALNQSRLE DATA SEQUENCE FKLARIELSK YYNTNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.518 174.600 -0.137 0.000 1.055 2 S CA 0.000 58.114 58.200 -0.143 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 T N -0.197 114.288 114.554 -0.114 0.000 3.145 3 T HA 0.452 4.804 4.350 0.003 0.000 0.255 3 T C 0.429 174.884 174.700 -0.409 0.000 1.039 3 T CA -0.265 61.779 62.100 -0.093 0.000 0.928 3 T CB -0.101 68.849 68.868 0.136 0.000 1.029 3 T HN 0.427 nan 8.240 nan 0.000 0.554 4 I N 3.414 123.392 120.570 -0.987 0.000 2.683 4 I HA 0.214 4.386 4.170 0.003 0.000 0.286 4 I C -2.160 173.615 176.117 -0.571 0.000 1.175 4 I CA -2.296 58.173 61.300 -1.384 0.000 1.429 4 I CB 0.876 37.939 38.000 -1.561 0.000 1.371 4 I HN 0.046 nan 8.210 nan 0.000 0.569 5 P HA 0.008 nan 4.420 nan 0.000 0.267 5 P C 0.129 177.329 177.300 -0.166 0.000 1.200 5 P CA -0.091 62.900 63.100 -0.182 0.000 0.772 5 P CB 0.650 32.289 31.700 -0.102 0.000 0.855 6 S N 0.196 115.828 115.700 -0.113 0.000 2.501 6 S HA -0.018 4.454 4.470 0.003 0.000 0.220 6 S C 0.554 175.120 174.600 -0.056 0.000 0.997 6 S CA 0.007 58.153 58.200 -0.090 0.000 0.919 6 S CB -0.401 62.758 63.200 -0.068 0.000 0.778 6 S HN 0.532 nan 8.310 nan 0.000 0.523 7 E N 0.941 121.113 120.200 -0.046 0.000 2.204 7 E HA 0.431 4.783 4.350 0.003 0.000 0.276 7 E C 0.479 177.049 176.600 -0.050 0.000 0.974 7 E CA -0.758 55.627 56.400 -0.026 0.000 0.815 7 E CB 1.259 30.962 29.700 0.004 0.000 1.119 7 E HN 0.237 nan 8.360 nan 0.000 0.393 8 I N 0.967 121.512 120.570 -0.042 0.000 2.286 8 I HA -0.082 4.089 4.170 0.003 0.000 0.245 8 I C 0.879 176.914 176.117 -0.137 0.000 1.104 8 I CA 1.068 62.334 61.300 -0.058 0.000 1.397 8 I CB 0.060 38.044 38.000 -0.027 0.000 1.072 8 I HN 0.380 nan 8.210 nan 0.000 0.417 9 I N 0.492 120.927 120.570 -0.226 0.000 2.406 9 I HA 0.130 4.302 4.170 0.003 0.000 0.290 9 I C -0.075 175.777 176.117 -0.442 0.000 0.999 9 I CA -0.347 60.673 61.300 -0.466 0.000 1.124 9 I CB 1.447 38.907 38.000 -0.901 0.000 1.289 9 I HN 0.024 nan 8.210 nan 0.000 0.441 10 N N 4.902 123.393 118.700 -0.347 0.000 2.448 10 N HA 0.088 4.830 4.740 0.003 0.000 0.250 10 N C 0.359 175.718 175.510 -0.252 0.000 1.136 10 N CA -0.285 52.637 53.050 -0.213 0.000 0.953 10 N CB 0.484 38.891 38.487 -0.135 0.000 1.251 10 N HN 0.568 nan 8.380 nan 0.000 0.502 11 W N 1.172 122.428 121.300 -0.074 0.000 2.519 11 W HA -0.100 4.562 4.660 0.003 0.000 0.266 11 W C 2.687 179.162 176.519 -0.074 0.000 1.253 11 W CA 0.462 57.751 57.345 -0.093 0.000 1.274 11 W CB 0.099 29.503 29.460 -0.094 0.000 1.114 11 W HN 0.537 nan 8.180 nan 0.000 0.596 12 T N -1.141 113.487 114.554 0.123 0.000 3.035 12 T HA -0.110 4.242 4.350 0.003 0.000 0.268 12 T C 1.551 176.268 174.700 0.029 0.000 1.109 12 T CA 1.178 63.321 62.100 0.072 0.000 1.119 12 T CB -0.073 68.824 68.868 0.047 0.000 0.900 12 T HN -0.121 nan 8.240 nan 0.000 0.503 13 I N 0.347 120.907 120.570 -0.016 0.000 2.385 13 I HA 0.199 4.371 4.170 0.003 0.000 0.244 13 I C 2.246 178.332 176.117 -0.050 0.000 1.089 13 I CA 0.449 61.723 61.300 -0.043 0.000 1.410 13 I CB -1.296 36.653 38.000 -0.084 0.000 1.117 13 I HN 0.297 nan 8.210 nan 0.000 0.429 14 L N 1.268 122.424 121.223 -0.113 0.000 2.141 14 L HA -0.087 4.255 4.340 0.003 0.000 0.209 14 L C 1.914 178.787 176.870 0.006 0.000 1.094 14 L CA 1.738 56.499 54.840 -0.132 0.000 0.763 14 L CB -0.997 40.834 42.059 -0.380 0.000 0.908 14 L HN 0.244 nan 8.230 nan 0.000 0.437 15 N N -0.946 117.814 118.700 0.100 0.000 2.223 15 N HA -0.174 4.568 4.740 0.003 0.000 0.185 15 N C 1.452 177.015 175.510 0.088 0.000 1.016 15 N CA 0.917 54.044 53.050 0.128 0.000 0.863 15 N CB 0.081 38.652 38.487 0.141 0.000 0.983 15 N HN 0.366 nan 8.380 nan 0.000 0.429 16 E N 0.695 120.936 120.200 0.068 0.000 2.106 16 E HA -0.097 4.255 4.350 0.003 0.000 0.192 16 E C 1.940 178.599 176.600 0.099 0.000 0.984 16 E CA 0.601 57.041 56.400 0.066 0.000 0.806 16 E CB 0.021 29.749 29.700 0.046 0.000 0.750 16 E HN 0.433 nan 8.360 nan 0.000 0.458 17 I N 0.823 121.456 120.570 0.105 0.000 2.286 17 I HA -0.175 3.997 4.170 0.003 0.000 0.245 17 I C 2.473 178.735 176.117 0.242 0.000 1.104 17 I CA 0.835 62.245 61.300 0.182 0.000 1.397 17 I CB -0.869 37.184 38.000 0.089 0.000 1.072 17 I HN 0.050 nan 8.210 nan 0.000 0.417 18 I N 0.671 121.345 120.570 0.174 0.000 2.394 18 I HA -0.229 3.943 4.170 0.003 0.000 0.251 18 I C 2.513 178.743 176.117 0.189 0.000 1.136 18 I CA 0.801 62.223 61.300 0.204 0.000 1.425 18 I CB -0.240 37.856 38.000 0.160 0.000 1.079 18 I HN 0.099 nan 8.210 nan 0.000 0.425 19 S N 0.540 116.325 115.700 0.141 0.000 2.407 19 S HA -0.177 4.294 4.470 0.003 0.000 0.235 19 S C 1.748 176.405 174.600 0.095 0.000 1.036 19 S CA 1.331 59.591 58.200 0.101 0.000 1.013 19 S CB -0.209 63.034 63.200 0.072 0.000 0.820 19 S HN 0.434 nan 8.310 nan 0.000 0.476 20 M N 0.760 120.440 119.600 0.133 0.000 2.494 20 M HA 0.091 4.573 4.480 0.003 0.000 0.232 20 M C 0.283 176.645 176.300 0.103 0.000 1.137 20 M CA 0.430 55.756 55.300 0.043 0.000 1.012 20 M CB -0.275 32.255 32.600 -0.116 0.000 1.567 20 M HN 0.044 nan 8.290 nan 0.000 0.486 21 D N 1.078 121.602 120.400 0.206 0.000 2.323 21 D HA -0.078 4.564 4.640 0.003 0.000 0.209 21 D C 1.311 177.683 176.300 0.120 0.000 0.973 21 D CA 0.789 54.914 54.000 0.209 0.000 0.874 21 D CB -0.015 40.930 40.800 0.241 0.000 0.930 21 D HN 0.239 nan 8.370 nan 0.000 0.521 22 D N 0.563 121.013 120.400 0.083 0.000 2.178 22 D HA -0.111 4.531 4.640 0.003 0.000 0.201 22 D C 0.963 177.282 176.300 0.031 0.000 0.980 22 D CA 1.001 55.032 54.000 0.052 0.000 0.842 22 D CB 0.079 40.902 40.800 0.038 0.000 0.948 22 D HN 0.174 nan 8.370 nan 0.000 0.472 23 D N -0.475 119.933 120.400 0.013 0.000 2.431 23 D HA 0.048 4.689 4.640 0.003 0.000 0.213 23 D C -0.528 175.769 176.300 -0.006 0.000 1.130 23 D CA 0.095 54.091 54.000 -0.006 0.000 0.834 23 D CB 0.868 41.648 40.800 -0.033 0.000 0.985 23 D HN 0.005 nan 8.370 nan 0.000 0.504 24 D N -0.315 120.102 120.400 0.028 0.000 2.474 24 D HA -0.030 4.611 4.640 0.003 0.000 0.234 24 D C 1.186 177.569 176.300 0.139 0.000 1.323 24 D CA -0.054 53.983 54.000 0.062 0.000 0.915 24 D CB 0.562 41.369 40.800 0.013 0.000 1.487 24 D HN -0.146 nan 8.370 nan 0.000 0.524 25 S N 1.189 116.954 115.700 0.109 0.000 2.400 25 S HA -0.160 4.312 4.470 0.003 0.000 0.232 25 S C 0.972 175.660 174.600 0.147 0.000 1.025 25 S CA 0.971 59.241 58.200 0.118 0.000 0.993 25 S CB 0.138 63.386 63.200 0.081 0.000 0.808 25 S HN 0.420 nan 8.310 nan 0.000 0.478 26 D N -0.150 120.335 120.400 0.143 0.000 2.388 26 D HA 0.268 4.909 4.640 0.003 0.000 0.221 26 D C 0.689 177.070 176.300 0.135 0.000 1.133 26 D CA -0.187 53.882 54.000 0.115 0.000 0.831 26 D CB 0.051 40.892 40.800 0.068 0.000 0.962 26 D HN 0.371 nan 8.370 nan 0.000 0.502 27 F N 2.692 122.679 119.950 0.063 0.000 2.039 27 F HA -0.241 4.288 4.527 0.003 0.000 0.294 27 F C 2.585 178.425 175.800 0.066 0.000 1.130 27 F CA 1.892 59.926 58.000 0.057 0.000 1.189 27 F CB -0.492 38.543 39.000 0.059 0.000 0.983 27 F HN -0.053 nan 8.300 nan 0.000 0.471 28 S N -0.129 115.512 115.700 -0.098 0.000 2.382 28 S HA -0.260 4.212 4.470 0.003 0.000 0.228 28 S C 2.186 176.710 174.600 -0.127 0.000 1.027 28 S CA 1.412 59.523 58.200 -0.148 0.000 0.991 28 S CB -0.843 62.481 63.200 0.206 0.000 0.823 28 S HN 0.537 nan 8.310 nan 0.000 0.469 29 K N 1.330 121.662 120.400 -0.113 0.000 2.097 29 K HA -0.003 4.319 4.320 0.003 0.000 0.206 29 K C 2.263 178.711 176.600 -0.253 0.000 1.049 29 K CA 1.164 57.215 56.287 -0.393 0.000 0.933 29 K CB -0.881 31.376 32.500 -0.406 0.000 0.717 29 K HN 0.501 nan 8.250 nan 0.000 0.442 30 G N 1.180 109.875 108.800 -0.175 0.000 2.422 30 G HA2 -0.217 3.745 3.960 0.003 0.000 0.218 30 G HA3 -0.217 3.745 3.960 0.003 0.000 0.218 30 G C 1.438 176.252 174.900 -0.143 0.000 1.146 30 G CA 0.569 45.590 45.100 -0.131 0.000 0.769 30 G HN 0.194 nan 8.290 nan 0.000 0.547 31 L N 0.377 121.462 121.223 -0.231 0.000 2.093 31 L HA -0.038 4.304 4.340 0.003 0.000 0.208 31 L C 2.784 179.616 176.870 -0.063 0.000 1.085 31 L CA 0.383 55.114 54.840 -0.181 0.000 0.755 31 L CB -0.342 41.535 42.059 -0.303 0.000 0.904 31 L HN 0.130 nan 8.230 nan 0.000 0.435 32 I N 0.078 120.599 120.570 -0.082 0.000 2.252 32 I HA -0.275 3.897 4.170 0.003 0.000 0.245 32 I C 2.520 178.673 176.117 0.060 0.000 1.102 32 I CA 1.727 63.032 61.300 0.009 0.000 1.385 32 I CB -0.712 37.243 38.000 -0.075 0.000 1.064 32 I HN 0.219 nan 8.210 nan 0.000 0.414 33 I N 0.367 120.917 120.570 -0.032 0.000 2.315 33 I HA -0.312 3.860 4.170 0.003 0.000 0.248 33 I C 2.688 178.810 176.117 0.008 0.000 1.117 33 I CA 1.103 62.391 61.300 -0.019 0.000 1.404 33 I CB -0.284 37.683 38.000 -0.056 0.000 1.071 33 I HN 0.359 nan 8.210 nan 0.000 0.419 34 Q N 0.792 120.599 119.800 0.011 0.000 2.079 34 Q HA -0.261 4.081 4.340 0.003 0.000 0.200 34 Q C 2.300 178.318 176.000 0.029 0.000 0.974 34 Q CA 1.822 57.636 55.803 0.017 0.000 0.840 34 Q CB -0.198 28.551 28.738 0.017 0.000 0.898 34 Q HN 0.449 nan 8.270 nan 0.000 0.430 35 F N 0.993 120.920 119.950 -0.037 0.000 2.134 35 F HA -0.177 4.352 4.527 0.003 0.000 0.299 35 F C 1.788 177.600 175.800 0.020 0.000 1.097 35 F CA 1.405 59.384 58.000 -0.034 0.000 1.264 35 F CB -0.191 38.785 39.000 -0.040 0.000 1.001 35 F HN 0.076 nan 8.300 nan 0.000 0.479 36 I N 0.155 120.698 120.570 -0.046 0.000 2.286 36 I HA -0.277 3.895 4.170 0.003 0.000 0.248 36 I C 2.114 178.197 176.117 -0.057 0.000 1.115 36 I CA 1.817 63.148 61.300 0.051 0.000 1.392 36 I CB -0.551 37.543 38.000 0.156 0.000 1.065 36 I HN 0.176 nan 8.210 nan 0.000 0.418 37 D N 0.565 120.917 120.400 -0.079 0.000 2.097 37 D HA -0.204 4.438 4.640 0.003 0.000 0.197 37 D C 2.235 178.432 176.300 -0.170 0.000 0.984 37 D CA 1.475 55.423 54.000 -0.087 0.000 0.826 37 D CB 0.052 40.825 40.800 -0.046 0.000 0.973 37 D HN 0.291 nan 8.370 nan 0.000 0.460 38 Q N -0.367 119.304 119.800 -0.215 0.000 2.119 38 Q HA -0.055 4.287 4.340 0.003 0.000 0.201 38 Q C 2.201 177.965 176.000 -0.393 0.000 0.972 38 Q CA 1.282 56.969 55.803 -0.193 0.000 0.847 38 Q CB -0.129 28.578 28.738 -0.053 0.000 0.903 38 Q HN 0.343 nan 8.270 nan 0.000 0.433 39 A N 0.914 123.272 122.820 -0.769 0.000 1.930 39 A HA -0.223 4.099 4.320 0.003 0.000 0.217 39 A C 1.938 178.833 177.584 -1.149 0.000 1.175 39 A CA 1.255 52.561 52.037 -1.218 0.000 0.627 39 A CB -0.359 17.585 19.000 -1.759 0.000 0.815 39 A HN 0.318 nan 8.150 nan 0.000 0.443 40 Q N -0.967 118.451 119.800 -0.637 0.000 2.119 40 Q HA -0.112 4.230 4.340 0.003 0.000 0.201 40 Q C 2.100 177.989 176.000 -0.185 0.000 0.972 40 Q CA 1.809 57.446 55.803 -0.278 0.000 0.847 40 Q CB -0.275 28.431 28.738 -0.053 0.000 0.903 40 Q HN 0.671 nan 8.270 nan 0.000 0.433 41 T N 0.138 114.569 114.554 -0.205 0.000 2.777 41 T HA -0.104 4.248 4.350 0.003 0.000 0.266 41 T C 1.914 176.531 174.700 -0.140 0.000 1.040 41 T CA 1.627 63.645 62.100 -0.135 0.000 1.141 41 T CB -0.305 68.488 68.868 -0.124 0.000 0.868 41 T HN 0.309 nan 8.240 nan 0.000 0.444 42 T N 2.016 116.439 114.554 -0.218 0.000 2.746 42 T HA -0.037 4.315 4.350 0.003 0.000 0.267 42 T C 1.590 176.251 174.700 -0.065 0.000 1.039 42 T CA 0.956 62.958 62.100 -0.165 0.000 1.142 42 T CB -0.455 68.306 68.868 -0.178 0.000 0.866 42 T HN 0.220 nan 8.240 nan 0.000 0.444 43 F N 1.895 121.760 119.950 -0.141 0.000 2.134 43 F HA 0.056 4.585 4.527 0.003 0.000 0.299 43 F C 2.698 178.447 175.800 -0.085 0.000 1.097 43 F CA 0.138 58.063 58.000 -0.125 0.000 1.264 43 F CB -1.451 37.450 39.000 -0.166 0.000 1.001 43 F HN 0.159 nan 8.300 nan 0.000 0.479 44 A N -0.358 122.524 122.820 0.104 0.000 1.902 44 A HA -0.220 4.102 4.320 0.003 0.000 0.217 44 A C 2.191 179.785 177.584 0.016 0.000 1.181 44 A CA 1.569 53.631 52.037 0.042 0.000 0.623 44 A CB -0.806 18.201 19.000 0.013 0.000 0.818 44 A HN 0.451 nan 8.150 nan 0.000 0.443 45 Q N -0.989 118.810 119.800 -0.002 0.000 2.084 45 Q HA -0.134 4.208 4.340 0.003 0.000 0.202 45 Q C 2.226 178.225 176.000 -0.001 0.000 0.978 45 Q CA 1.667 57.460 55.803 -0.016 0.000 0.844 45 Q CB -0.287 28.424 28.738 -0.044 0.000 0.898 45 Q HN 0.722 nan 8.270 nan 0.000 0.426 46 M N 0.060 119.675 119.600 0.025 0.000 2.086 46 M HA -0.227 4.255 4.480 0.003 0.000 0.261 46 M C 2.282 178.586 176.300 0.007 0.000 1.067 46 M CA 1.404 56.719 55.300 0.025 0.000 1.116 46 M CB -0.209 32.429 32.600 0.064 0.000 1.348 46 M HN 0.098 nan 8.290 nan 0.000 0.407 47 Q N 0.655 120.462 119.800 0.012 0.000 2.124 47 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 47 Q C 1.925 177.921 176.000 -0.007 0.000 0.977 47 Q CA 1.742 57.542 55.803 -0.005 0.000 0.850 47 Q CB -0.245 28.492 28.738 -0.002 0.000 0.901 47 Q HN 0.332 nan 8.270 nan 0.000 0.429 48 R N -0.916 119.581 120.500 -0.005 0.000 2.115 48 R HA -0.110 4.231 4.340 0.003 0.000 0.230 48 R C 2.031 178.325 176.300 -0.011 0.000 1.111 48 R CA 1.170 57.265 56.100 -0.009 0.000 0.976 48 R CB 0.097 30.390 30.300 -0.011 0.000 0.870 48 R HN 0.303 nan 8.270 nan 0.000 0.445 49 Q N 0.251 120.044 119.800 -0.011 0.000 2.046 49 Q HA -0.138 4.204 4.340 0.003 0.000 0.200 49 Q C 2.043 178.037 176.000 -0.011 0.000 0.975 49 Q CA 1.023 56.819 55.803 -0.013 0.000 0.836 49 Q CB -0.170 28.560 28.738 -0.013 0.000 0.896 49 Q HN 0.241 nan 8.270 nan 0.000 0.428 50 L N 1.351 122.566 121.223 -0.013 0.000 2.131 50 L HA -0.162 4.180 4.340 0.003 0.000 0.210 50 L C 1.383 178.246 176.870 -0.011 0.000 1.092 50 L CA 1.715 56.546 54.840 -0.014 0.000 0.759 50 L CB -0.671 41.374 42.059 -0.023 0.000 0.903 50 L HN 0.128 nan 8.230 nan 0.000 0.435 51 D N -1.637 118.757 120.400 -0.010 0.000 2.339 51 D HA 0.138 4.780 4.640 0.003 0.000 0.217 51 D C 1.418 177.714 176.300 -0.007 0.000 1.050 51 D CA 0.865 54.860 54.000 -0.008 0.000 0.856 51 D CB 0.666 41.461 40.800 -0.008 0.000 0.922 51 D HN 0.355 nan 8.370 nan 0.000 0.518 52 G N 0.396 109.192 108.800 -0.007 0.000 3.009 52 G HA2 0.029 3.991 3.960 0.003 0.000 0.193 52 G HA3 0.029 3.991 3.960 0.003 0.000 0.193 52 G C 0.819 175.715 174.900 -0.007 0.000 1.636 52 G CA -0.240 44.855 45.100 -0.007 0.000 0.832 52 G HN 0.010 nan 8.290 nan 0.000 0.795 53 E N 0.772 120.967 120.200 -0.009 0.000 2.204 53 E HA 0.026 4.378 4.350 0.003 0.000 0.195 53 E C 0.120 176.716 176.600 -0.007 0.000 0.990 53 E CA 0.706 57.101 56.400 -0.009 0.000 0.821 53 E CB -0.142 29.550 29.700 -0.013 0.000 0.750 53 E HN 0.407 nan 8.360 nan 0.000 0.477 54 K N 0.973 121.368 120.400 -0.007 0.000 3.150 54 K HA -0.172 4.149 4.320 0.003 0.000 0.267 54 K C -0.535 176.061 176.600 -0.006 0.000 1.028 54 K CA 0.133 56.418 56.287 -0.004 0.000 0.753 54 K CB -1.491 31.011 32.500 0.003 0.000 1.288 54 K HN 0.085 nan 8.250 nan 0.000 0.473 55 N N 1.561 120.253 118.700 -0.013 0.000 2.406 55 N HA 0.125 4.867 4.740 0.003 0.000 0.251 55 N C 0.939 176.435 175.510 -0.023 0.000 1.069 55 N CA -0.117 52.922 53.050 -0.018 0.000 0.947 55 N CB 0.654 39.129 38.487 -0.021 0.000 1.111 55 N HN 0.231 nan 8.380 nan 0.000 0.497 56 L N 2.117 123.322 121.223 -0.030 0.000 2.131 56 L HA -0.135 4.206 4.340 0.003 0.000 0.210 56 L C 1.706 178.548 176.870 -0.047 0.000 1.092 56 L CA 1.036 55.850 54.840 -0.043 0.000 0.759 56 L CB -0.336 41.682 42.059 -0.069 0.000 0.903 56 L HN 0.508 nan 8.230 nan 0.000 0.435 57 T N -1.247 113.280 114.554 -0.045 0.000 2.857 57 T HA -0.166 4.185 4.350 0.003 0.000 0.266 57 T C 1.748 176.428 174.700 -0.035 0.000 1.048 57 T CA 1.026 63.099 62.100 -0.044 0.000 1.139 57 T CB 0.017 68.858 68.868 -0.044 0.000 0.874 57 T HN 0.179 nan 8.240 nan 0.000 0.455 58 E N 1.011 121.193 120.200 -0.030 0.000 2.077 58 E HA -0.002 4.350 4.350 0.003 0.000 0.193 58 E C 1.983 178.574 176.600 -0.015 0.000 0.989 58 E CA 0.820 57.205 56.400 -0.025 0.000 0.800 58 E CB -0.407 29.277 29.700 -0.027 0.000 0.746 58 E HN 0.415 nan 8.360 nan 0.000 0.452 59 L N 0.425 121.638 121.223 -0.016 0.000 2.093 59 L HA -0.160 4.182 4.340 0.003 0.000 0.208 59 L C 2.184 179.054 176.870 -0.001 0.000 1.085 59 L CA 1.320 56.154 54.840 -0.009 0.000 0.755 59 L CB -0.393 41.654 42.059 -0.020 0.000 0.904 59 L HN 0.206 nan 8.230 nan 0.000 0.435 60 D N 0.267 120.660 120.400 -0.012 0.000 2.084 60 D HA -0.206 4.436 4.640 0.003 0.000 0.194 60 D C 1.856 178.179 176.300 0.038 0.000 0.990 60 D CA 1.488 55.486 54.000 -0.003 0.000 0.826 60 D CB -0.034 40.747 40.800 -0.031 0.000 0.971 60 D HN 0.139 nan 8.370 nan 0.000 0.453 61 N N -0.025 118.690 118.700 0.024 0.000 2.084 61 N HA -0.107 4.635 4.740 0.003 0.000 0.190 61 N C 2.083 177.671 175.510 0.130 0.000 1.030 61 N CA 0.685 53.769 53.050 0.056 0.000 0.849 61 N CB -0.498 37.992 38.487 0.004 0.000 1.012 61 N HN 0.314 nan 8.380 nan 0.000 0.423 62 L N 0.154 121.427 121.223 0.084 0.000 2.083 62 L HA -0.049 4.292 4.340 0.003 0.000 0.209 62 L C 2.447 179.411 176.870 0.156 0.000 1.083 62 L CA 1.303 56.211 54.840 0.113 0.000 0.752 62 L CB -0.868 41.221 42.059 0.050 0.000 0.899 62 L HN 0.213 nan 8.230 nan 0.000 0.433 63 G N -1.090 107.774 108.800 0.107 0.000 2.418 63 G HA2 -0.352 3.610 3.960 0.003 0.000 0.217 63 G HA3 -0.352 3.610 3.960 0.003 0.000 0.217 63 G C 1.345 176.301 174.900 0.092 0.000 1.158 63 G CA 1.135 46.284 45.100 0.081 0.000 0.771 63 G HN 0.433 nan 8.290 nan 0.000 0.545 64 H N -0.273 118.822 119.070 0.043 0.000 2.290 64 H HA -0.128 4.430 4.556 0.003 0.000 0.298 64 H C 2.104 177.468 175.328 0.061 0.000 1.087 64 H CA 2.025 58.096 56.048 0.040 0.000 1.291 64 H CB -0.466 29.323 29.762 0.043 0.000 1.369 64 H HN 0.297 nan 8.280 nan 0.000 0.492 65 F N -0.196 119.774 119.950 0.033 0.000 2.091 65 F HA -0.212 4.317 4.527 0.002 0.000 0.299 65 F C 2.070 177.830 175.800 -0.067 0.000 1.103 65 F CA 1.377 59.364 58.000 -0.022 0.000 1.228 65 F CB -0.277 38.728 39.000 0.008 0.000 0.984 65 F HN 0.289 nan 8.300 nan 0.000 0.477 66 L N 0.757 121.858 121.223 -0.204 0.000 2.270 66 L HA -0.032 4.309 4.340 0.003 0.000 0.210 66 L C 2.321 179.097 176.870 -0.157 0.000 1.104 66 L CA 1.469 56.157 54.840 -0.253 0.000 0.804 66 L CB -0.960 41.047 42.059 -0.085 0.000 0.937 66 L HN 0.162 nan 8.230 nan 0.000 0.450 67 K N -0.883 119.431 120.400 -0.143 0.000 2.026 67 K HA -0.127 4.194 4.320 0.003 0.000 0.208 67 K C 1.974 178.462 176.600 -0.186 0.000 1.048 67 K CA 1.437 57.648 56.287 -0.127 0.000 0.929 67 K CB -0.494 31.931 32.500 -0.125 0.000 0.713 67 K HN 0.391 nan 8.250 nan 0.000 0.439 68 G N 0.014 108.641 108.800 -0.288 0.000 2.421 68 G HA2 -0.216 3.745 3.960 0.003 0.000 0.216 68 G HA3 -0.216 3.745 3.960 0.003 0.000 0.216 68 G C 1.509 176.270 174.900 -0.231 0.000 1.171 68 G CA 0.969 45.910 45.100 -0.265 0.000 0.775 68 G HN 0.327 nan 8.290 nan 0.000 0.543 69 S N 0.979 116.505 115.700 -0.291 0.000 2.356 69 S HA -0.159 4.313 4.470 0.003 0.000 0.223 69 S C 2.822 177.290 174.600 -0.220 0.000 1.032 69 S CA 1.838 59.913 58.200 -0.208 0.000 1.005 69 S CB -0.354 62.734 63.200 -0.187 0.000 0.867 69 S HN 0.650 nan 8.310 nan 0.000 0.449 70 S N 2.192 117.777 115.700 -0.192 0.000 2.383 70 S HA 0.077 4.549 4.470 0.003 0.000 0.227 70 S C 2.033 176.466 174.600 -0.278 0.000 1.026 70 S CA 0.817 58.798 58.200 -0.364 0.000 0.981 70 S CB -0.556 62.576 63.200 -0.113 0.000 0.818 70 S HN 0.494 nan 8.310 nan 0.000 0.472 71 A N 2.183 124.897 122.820 -0.176 0.000 1.898 71 A HA 0.358 4.680 4.320 0.003 0.000 0.216 71 A C 2.514 180.010 177.584 -0.146 0.000 1.181 71 A CA 1.561 53.518 52.037 -0.133 0.000 0.620 71 A CB -1.429 17.514 19.000 -0.095 0.000 0.819 71 A HN 0.841 nan 8.150 nan 0.000 0.442 72 A N -0.592 122.134 122.820 -0.156 0.000 2.019 72 A HA 0.042 4.363 4.320 0.003 0.000 0.219 72 A C 1.872 179.363 177.584 -0.154 0.000 1.164 72 A CA 1.348 53.307 52.037 -0.130 0.000 0.644 72 A CB -0.434 18.498 19.000 -0.113 0.000 0.805 72 A HN 0.465 nan 8.150 nan 0.000 0.449 73 L N -1.543 119.539 121.223 -0.236 0.000 2.607 73 L HA 0.256 4.598 4.340 0.003 0.000 0.228 73 L C 1.542 178.249 176.870 -0.272 0.000 1.123 73 L CA 0.454 55.136 54.840 -0.264 0.000 0.890 73 L CB 0.041 41.870 42.059 -0.383 0.000 1.103 73 L HN 0.547 nan 8.230 nan 0.000 0.468 74 G N 0.700 109.359 108.800 -0.235 0.000 2.143 74 G HA2 -0.278 3.684 3.960 0.003 0.000 0.249 74 G HA3 -0.278 3.684 3.960 0.003 0.000 0.249 74 G C 0.272 175.024 174.900 -0.245 0.000 0.981 74 G CA -0.233 44.730 45.100 -0.228 0.000 0.665 74 G HN 0.262 nan 8.290 nan 0.000 0.528 75 L N 1.399 122.468 121.223 -0.256 0.000 2.423 75 L HA 0.233 4.575 4.340 0.003 0.000 0.249 75 L C 2.046 178.856 176.870 -0.100 0.000 1.276 75 L CA 0.177 54.896 54.840 -0.202 0.000 1.199 75 L CB 0.098 41.997 42.059 -0.267 0.000 1.407 75 L HN 0.552 nan 8.230 nan 0.000 0.410 76 Q N 0.258 120.012 119.800 -0.076 0.000 2.297 76 Q HA -0.101 4.241 4.340 0.003 0.000 0.204 76 Q C 1.701 177.742 176.000 0.067 0.000 0.962 76 Q CA 0.729 56.525 55.803 -0.012 0.000 0.879 76 Q CB 0.011 28.732 28.738 -0.030 0.000 0.947 76 Q HN 0.532 nan 8.270 nan 0.000 0.462 77 R N 0.590 121.122 120.500 0.054 0.000 2.093 77 R HA 0.082 4.424 4.340 0.003 0.000 0.224 77 R C 2.236 178.666 176.300 0.216 0.000 1.101 77 R CA 1.126 57.294 56.100 0.113 0.000 0.979 77 R CB -0.127 30.203 30.300 0.049 0.000 0.877 77 R HN 0.297 nan 8.270 nan 0.000 0.441 78 I N 0.597 121.275 120.570 0.180 0.000 2.252 78 I HA -0.232 3.939 4.170 0.003 0.000 0.245 78 I C 2.578 178.812 176.117 0.195 0.000 1.102 78 I CA 1.182 62.618 61.300 0.228 0.000 1.385 78 I CB -0.429 37.728 38.000 0.262 0.000 1.064 78 I HN 0.161 nan 8.210 nan 0.000 0.414 79 A N 0.213 123.114 122.820 0.134 0.000 1.933 79 A HA -0.271 4.050 4.320 0.003 0.000 0.218 79 A C 2.121 179.788 177.584 0.137 0.000 1.175 79 A CA 1.521 53.612 52.037 0.089 0.000 0.628 79 A CB -1.168 17.852 19.000 0.034 0.000 0.814 79 A HN 0.668 nan 8.150 nan 0.000 0.444 80 W N 0.576 121.894 121.300 0.030 0.000 2.355 80 W HA -0.170 4.492 4.660 0.003 0.000 0.309 80 W C 1.943 178.514 176.519 0.086 0.000 1.206 80 W CA 2.284 59.656 57.345 0.045 0.000 1.284 80 W CB -0.224 29.257 29.460 0.036 0.000 1.145 80 W HN 0.102 nan 8.180 nan 0.000 0.502 81 V N -0.014 120.088 119.914 0.314 0.000 2.427 81 V HA -0.343 3.779 4.120 0.003 0.000 0.248 81 V C 2.251 178.336 176.094 -0.015 0.000 1.051 81 V CA 1.815 64.215 62.300 0.166 0.000 1.048 81 V CB -1.302 30.719 31.823 0.329 0.000 0.666 81 V HN 0.344 nan 8.190 nan 0.000 0.456 82 C N -0.120 119.197 119.300 0.028 0.000 2.422 82 C HA -0.149 4.313 4.460 0.003 0.000 0.279 82 C C 2.748 177.697 174.990 -0.069 0.000 1.305 82 C CA 1.292 60.309 59.018 -0.002 0.000 1.757 82 C CB -0.856 26.903 27.740 0.030 0.000 1.962 82 C HN 0.706 nan 8.230 nan 0.000 0.499 83 E N 0.605 120.729 120.200 -0.125 0.000 2.106 83 E HA -0.176 4.176 4.350 0.003 0.000 0.192 83 E C 2.310 178.776 176.600 -0.225 0.000 0.984 83 E CA 0.886 57.186 56.400 -0.167 0.000 0.806 83 E CB -0.001 29.574 29.700 -0.209 0.000 0.750 83 E HN 0.508 nan 8.360 nan 0.000 0.458 84 R N 0.342 120.643 120.500 -0.332 0.000 2.075 84 R HA -0.069 4.273 4.340 0.003 0.000 0.232 84 R C 2.470 178.673 176.300 -0.162 0.000 1.126 84 R CA 0.946 56.883 56.100 -0.272 0.000 0.963 84 R CB -0.663 29.484 30.300 -0.254 0.000 0.858 84 R HN 0.354 nan 8.270 nan 0.000 0.435 85 I N 1.411 121.885 120.570 -0.159 0.000 2.163 85 I HA -0.314 3.857 4.170 0.003 0.000 0.243 85 I C 2.675 178.743 176.117 -0.082 0.000 1.085 85 I CA 1.394 62.617 61.300 -0.129 0.000 1.347 85 I CB -0.354 37.584 38.000 -0.102 0.000 1.044 85 I HN 0.226 nan 8.210 nan 0.000 0.408 86 Q N 0.581 120.343 119.800 -0.063 0.000 2.014 86 Q HA -0.244 4.098 4.340 0.003 0.000 0.207 86 Q C 1.979 177.942 176.000 -0.062 0.000 0.993 86 Q CA 1.838 57.617 55.803 -0.040 0.000 0.850 86 Q CB -0.242 28.489 28.738 -0.011 0.000 0.916 86 Q HN 0.507 nan 8.270 nan 0.000 0.417 87 N N 0.321 118.975 118.700 -0.077 0.000 2.381 87 N HA -0.084 4.658 4.740 0.003 0.000 0.182 87 N C 1.712 177.167 175.510 -0.093 0.000 1.025 87 N CA 0.783 53.784 53.050 -0.081 0.000 0.888 87 N CB -0.080 38.358 38.487 -0.082 0.000 0.965 87 N HN 0.228 nan 8.380 nan 0.000 0.438 88 L N -0.278 120.902 121.223 -0.071 0.000 2.131 88 L HA 0.049 4.390 4.340 0.003 0.000 0.206 88 L C 2.375 179.197 176.870 -0.080 0.000 1.087 88 L CA 0.997 55.826 54.840 -0.018 0.000 0.767 88 L CB -0.628 41.443 42.059 0.019 0.000 0.917 88 L HN 0.146 nan 8.230 nan 0.000 0.441 89 G N -0.126 108.622 108.800 -0.088 0.000 2.443 89 G HA2 -0.202 3.759 3.960 0.003 0.000 0.219 89 G HA3 -0.202 3.759 3.960 0.003 0.000 0.219 89 G C 1.708 176.515 174.900 -0.157 0.000 1.131 89 G CA 0.266 45.301 45.100 -0.107 0.000 0.775 89 G HN 0.297 nan 8.290 nan 0.000 0.547 90 R N -0.321 120.090 120.500 -0.149 0.000 2.297 90 R HA 0.210 4.552 4.340 0.003 0.000 0.197 90 R C 0.696 176.872 176.300 -0.207 0.000 0.943 90 R CA 0.176 56.188 56.100 -0.147 0.000 1.038 90 R CB 0.083 30.326 30.300 -0.095 0.000 0.957 90 R HN 0.186 nan 8.270 nan 0.000 0.484 91 K N -0.809 119.394 120.400 -0.329 0.000 3.281 91 K HA -0.206 4.115 4.320 0.003 0.000 0.295 91 K C 0.560 177.058 176.600 -0.171 0.000 1.233 91 K CA 0.888 56.912 56.287 -0.438 0.000 0.866 91 K CB -1.135 31.069 32.500 -0.494 0.000 1.265 91 K HN 0.236 nan 8.250 nan 0.000 0.482 92 M N -0.164 119.340 119.600 -0.160 0.000 2.514 92 M HA 0.008 4.490 4.480 0.003 0.000 0.258 92 M C 0.639 176.822 176.300 -0.196 0.000 1.119 92 M CA 1.095 56.339 55.300 -0.093 0.000 1.111 92 M CB 0.230 32.800 32.600 -0.051 0.000 1.390 92 M HN 0.192 nan 8.290 nan 0.000 0.475 93 Q N -0.889 118.709 119.800 -0.337 0.000 2.413 93 Q HA 0.310 4.652 4.340 0.003 0.000 0.276 93 Q C -0.339 175.365 176.000 -0.493 0.000 1.099 93 Q CA -0.489 55.119 55.803 -0.325 0.000 0.814 93 Q CB 1.933 30.625 28.738 -0.077 0.000 1.379 93 Q HN 0.247 nan 8.270 nan 0.000 0.436 94 H N 0.402 119.610 119.070 0.230 0.000 3.182 94 H HA 0.237 4.794 4.556 0.002 0.000 0.254 94 H C -1.144 174.319 175.328 0.226 0.000 1.197 94 H CA 0.212 56.369 56.048 0.181 0.000 1.061 94 H CB 0.947 30.786 29.762 0.128 0.000 1.722 94 H HN 0.438 nan 8.280 nan 0.000 0.662 95 F N 1.092 121.114 119.950 0.120 0.000 2.631 95 F HA 0.533 5.061 4.527 0.002 0.000 0.308 95 F C -2.303 173.615 175.800 0.197 0.000 1.097 95 F CA -1.880 56.196 58.000 0.127 0.000 0.952 95 F CB 2.086 41.147 39.000 0.102 0.000 1.307 95 F HN -0.144 nan 8.300 nan 0.000 0.450 96 F N 5.730 125.105 119.950 -0.957 0.000 2.588 96 F HA 0.694 5.222 4.527 0.002 0.000 0.314 96 F C -2.786 172.400 175.800 -1.024 0.000 1.134 96 F CA -2.092 55.440 58.000 -0.780 0.000 0.961 96 F CB 1.934 40.738 39.000 -0.327 0.000 1.239 96 F HN 0.276 nan 8.300 nan 0.000 0.448 97 P HA 0.249 nan 4.420 nan 0.000 0.274 97 P C -1.233 175.879 177.300 -0.313 0.000 1.246 97 P CA -0.240 62.477 63.100 -0.639 0.000 0.795 97 P CB 0.616 32.064 31.700 -0.421 0.000 1.006 98 N N -0.163 118.485 118.700 -0.087 0.000 2.424 98 N HA 0.102 4.844 4.740 0.003 0.000 0.257 98 N C 1.155 176.665 175.510 0.001 0.000 1.250 98 N CA -0.426 52.627 53.050 0.006 0.000 0.946 98 N CB 0.404 38.914 38.487 0.039 0.000 1.175 98 N HN 0.357 nan 8.380 nan 0.000 0.477 99 K N -0.059 120.367 120.400 0.044 0.000 2.063 99 K HA -0.178 4.143 4.320 0.003 0.000 0.208 99 K C 1.263 177.872 176.600 0.015 0.000 1.048 99 K CA 1.565 57.878 56.287 0.044 0.000 0.928 99 K CB -0.153 32.379 32.500 0.052 0.000 0.713 99 K HN 0.552 nan 8.250 nan 0.000 0.442 100 T N 1.210 115.772 114.554 0.013 0.000 2.635 100 T HA -0.190 4.162 4.350 0.003 0.000 0.267 100 T C 1.467 176.162 174.700 -0.009 0.000 1.040 100 T CA 1.902 64.005 62.100 0.005 0.000 1.156 100 T CB -0.307 68.568 68.868 0.012 0.000 0.863 100 T HN 0.420 nan 8.240 nan 0.000 0.430 101 E N 0.423 120.614 120.200 -0.015 0.000 2.070 101 E HA -0.126 4.225 4.350 0.003 0.000 0.197 101 E C 2.150 178.712 176.600 -0.063 0.000 1.004 101 E CA 0.906 57.287 56.400 -0.031 0.000 0.805 101 E CB -0.218 29.466 29.700 -0.027 0.000 0.744 101 E HN 0.189 nan 8.360 nan 0.000 0.451 102 L N 0.302 121.480 121.223 -0.075 0.000 2.109 102 L HA -0.104 4.237 4.340 0.003 0.000 0.207 102 L C 2.278 179.105 176.870 -0.072 0.000 1.086 102 L CA 1.113 55.890 54.840 -0.105 0.000 0.760 102 L CB -0.529 41.483 42.059 -0.077 0.000 0.910 102 L HN 0.021 nan 8.230 nan 0.000 0.437 103 V N -0.451 119.443 119.914 -0.033 0.000 2.515 103 V HA -0.220 3.902 4.120 0.003 0.000 0.250 103 V C 1.996 178.072 176.094 -0.029 0.000 1.058 103 V CA 1.305 63.593 62.300 -0.020 0.000 1.064 103 V CB -0.655 31.167 31.823 -0.001 0.000 0.675 103 V HN 0.447 nan 8.190 nan 0.000 0.461 104 N N 0.207 118.886 118.700 -0.035 0.000 2.512 104 N HA -0.104 4.637 4.740 0.003 0.000 0.183 104 N C 1.772 177.253 175.510 -0.047 0.000 1.073 104 N CA 1.302 54.332 53.050 -0.033 0.000 0.911 104 N CB -0.125 38.345 38.487 -0.027 0.000 0.964 104 N HN 0.682 nan 8.380 nan 0.000 0.447 105 T N -2.354 112.157 114.554 -0.071 0.000 3.113 105 T HA 0.128 4.480 4.350 0.003 0.000 0.256 105 T C 0.696 175.350 174.700 -0.077 0.000 1.131 105 T CA -0.053 61.993 62.100 -0.091 0.000 1.074 105 T CB -0.232 68.546 68.868 -0.150 0.000 0.944 105 T HN -0.001 nan 8.240 nan 0.000 0.516 106 L N 3.026 124.216 121.223 -0.056 0.000 2.455 106 L HA 0.161 4.502 4.340 0.003 0.000 0.272 106 L C 2.008 178.861 176.870 -0.027 0.000 1.174 106 L CA -0.340 54.477 54.840 -0.039 0.000 0.869 106 L CB 0.719 42.764 42.059 -0.022 0.000 1.130 106 L HN 0.343 nan 8.230 nan 0.000 0.474 107 S N 0.618 116.305 115.700 -0.021 0.000 2.383 107 S HA -0.118 4.354 4.470 0.003 0.000 0.227 107 S C 0.645 175.245 174.600 -0.001 0.000 1.026 107 S CA 0.549 58.743 58.200 -0.011 0.000 0.981 107 S CB -0.020 63.178 63.200 -0.003 0.000 0.818 107 S HN 0.707 nan 8.310 nan 0.000 0.472 108 D N 0.672 121.077 120.400 0.007 0.000 2.472 108 D HA 0.427 5.069 4.640 0.003 0.000 0.234 108 D C 0.214 176.518 176.300 0.008 0.000 1.088 108 D CA -0.403 53.603 54.000 0.011 0.000 0.882 108 D CB 1.318 42.132 40.800 0.024 0.000 1.037 108 D HN 0.009 nan 8.370 nan 0.000 0.520 109 K N 0.669 121.071 120.400 0.003 0.000 2.504 109 K HA -0.043 4.279 4.320 0.003 0.000 0.195 109 K C 1.728 178.332 176.600 0.006 0.000 1.036 109 K CA 0.560 56.848 56.287 0.002 0.000 0.984 109 K CB 0.180 32.679 32.500 -0.002 0.000 0.788 109 K HN 0.329 nan 8.250 nan 0.000 0.488 110 S N -0.189 115.517 115.700 0.009 0.000 2.515 110 S HA -0.060 4.412 4.470 0.003 0.000 0.231 110 S C 1.778 176.386 174.600 0.014 0.000 0.987 110 S CA 0.345 58.552 58.200 0.010 0.000 0.936 110 S CB -0.304 62.902 63.200 0.010 0.000 0.766 110 S HN 0.370 nan 8.310 nan 0.000 0.528 111 I N 1.533 122.113 120.570 0.017 0.000 2.830 111 I HA 0.010 4.182 4.170 0.003 0.000 0.263 111 I C 1.552 177.680 176.117 0.018 0.000 1.230 111 I CA 0.924 62.236 61.300 0.020 0.000 1.480 111 I CB 0.014 38.029 38.000 0.025 0.000 1.095 111 I HN 0.481 nan 8.210 nan 0.000 0.455 112 I N -2.215 118.363 120.570 0.014 0.000 3.875 112 I HA 0.207 4.379 4.170 0.003 0.000 0.329 112 I C 0.029 176.153 176.117 0.012 0.000 1.295 112 I CA -0.232 61.076 61.300 0.014 0.000 1.129 112 I CB -0.546 37.462 38.000 0.013 0.000 1.008 112 I HN -0.041 nan 8.210 nan 0.000 0.413 113 N N 2.858 121.565 118.700 0.011 0.000 2.442 113 N HA 0.320 5.062 4.740 0.003 0.000 0.265 113 N C 1.152 176.668 175.510 0.011 0.000 1.138 113 N CA 1.029 54.085 53.050 0.010 0.000 0.956 113 N CB 1.291 39.783 38.487 0.009 0.000 1.067 113 N HN 0.541 nan 8.380 nan 0.000 0.474 114 G N 1.300 110.106 108.800 0.010 0.000 2.176 114 G HA2 -0.239 3.723 3.960 0.003 0.000 0.232 114 G HA3 -0.239 3.723 3.960 0.003 0.000 0.232 114 G C 0.127 175.033 174.900 0.011 0.000 0.986 114 G CA 0.370 45.476 45.100 0.010 0.000 0.643 114 G HN 0.673 nan 8.290 nan 0.000 0.522 115 I N -1.969 118.608 120.570 0.012 0.000 2.693 115 I HA 0.799 4.970 4.170 0.003 0.000 0.303 115 I C -0.457 175.668 176.117 0.013 0.000 1.025 115 I CA -1.621 59.687 61.300 0.012 0.000 1.086 115 I CB 1.988 39.997 38.000 0.014 0.000 1.268 115 I HN -0.038 nan 8.210 nan 0.000 0.440 116 N N 4.815 123.523 118.700 0.013 0.000 2.437 116 N HA 0.300 5.042 4.740 0.003 0.000 0.243 116 N C 0.604 176.124 175.510 0.016 0.000 1.041 116 N CA -0.717 52.341 53.050 0.014 0.000 0.940 116 N CB 0.801 39.295 38.487 0.013 0.000 1.133 116 N HN 0.819 nan 8.380 nan 0.000 0.506 117 I N -0.909 119.672 120.570 0.017 0.000 3.176 117 I HA 0.125 4.297 4.170 0.003 0.000 0.275 117 I C -0.174 175.955 176.117 0.021 0.000 1.298 117 I CA 0.817 62.130 61.300 0.021 0.000 1.445 117 I CB 0.096 38.110 38.000 0.022 0.000 1.075 117 I HN 0.190 nan 8.210 nan 0.000 0.482 118 D N 1.161 121.571 120.400 0.017 0.000 2.369 118 D HA -0.029 4.613 4.640 0.003 0.000 0.211 118 D C 1.721 178.027 176.300 0.011 0.000 1.077 118 D CA 0.255 54.263 54.000 0.014 0.000 0.842 118 D CB 0.220 41.028 40.800 0.013 0.000 0.947 118 D HN 0.529 nan 8.370 nan 0.000 0.509 119 E N 0.828 121.036 120.200 0.014 0.000 2.153 119 E HA -0.156 4.196 4.350 0.003 0.000 0.194 119 E C 0.388 176.996 176.600 0.013 0.000 0.988 119 E CA 0.890 57.298 56.400 0.014 0.000 0.811 119 E CB 0.313 30.023 29.700 0.017 0.000 0.746 119 E HN 0.058 nan 8.360 nan 0.000 0.466 120 D N 0.842 121.249 120.400 0.013 0.000 2.340 120 D HA 0.025 4.666 4.640 0.003 0.000 0.217 120 D C -0.561 175.730 176.300 -0.015 0.000 1.081 120 D CA 0.071 54.076 54.000 0.008 0.000 0.842 120 D CB -0.032 40.781 40.800 0.022 0.000 0.934 120 D HN 0.086 nan 8.370 nan 0.000 0.511 121 D N 1.743 122.136 120.400 -0.013 0.000 2.443 121 D HA 0.033 4.675 4.640 0.003 0.000 0.239 121 D C 0.628 176.914 176.300 -0.023 0.000 1.136 121 D CA 0.594 54.581 54.000 -0.023 0.000 0.879 121 D CB 1.025 41.818 40.800 -0.010 0.000 1.195 121 D HN -0.085 nan 8.370 nan 0.000 0.443 122 E N 1.141 121.320 120.200 -0.035 0.000 2.204 122 E HA 0.125 4.476 4.350 0.003 0.000 0.276 122 E C -0.046 176.541 176.600 -0.023 0.000 0.974 122 E CA -0.528 55.855 56.400 -0.027 0.000 0.815 122 E CB 1.376 31.055 29.700 -0.035 0.000 1.119 122 E HN 0.402 nan 8.360 nan 0.000 0.393 123 E N 2.482 122.673 120.200 -0.015 0.000 2.452 123 E HA -0.008 4.344 4.350 0.003 0.000 0.261 123 E C -0.252 176.340 176.600 -0.014 0.000 0.987 123 E CA -0.054 56.340 56.400 -0.011 0.000 0.926 123 E CB 0.497 30.194 29.700 -0.006 0.000 0.934 123 E HN 0.376 nan 8.360 nan 0.000 0.452 124 I N 5.677 126.239 120.570 -0.012 0.000 2.347 124 I HA 0.007 4.178 4.170 0.003 0.000 0.294 124 I C 0.665 176.777 176.117 -0.009 0.000 1.090 124 I CA 0.259 61.551 61.300 -0.014 0.000 1.314 124 I CB 0.401 38.394 38.000 -0.012 0.000 1.423 124 I HN 0.456 nan 8.210 nan 0.000 0.503 125 K N 5.102 125.496 120.400 -0.009 0.000 2.397 125 K HA 0.293 4.615 4.320 0.003 0.000 0.202 125 K C -0.183 176.415 176.600 -0.004 0.000 1.022 125 K CA -0.130 56.153 56.287 -0.006 0.000 1.141 125 K CB 0.205 32.701 32.500 -0.006 0.000 0.857 125 K HN 0.425 nan 8.250 nan 0.000 0.514 126 I N 3.096 123.664 120.570 -0.004 0.000 2.337 126 I HA -0.017 4.155 4.170 0.003 0.000 0.291 126 I C -0.133 175.985 176.117 0.002 0.000 1.046 126 I CA -0.466 60.834 61.300 0.000 0.000 1.324 126 I CB 0.760 38.761 38.000 0.001 0.000 1.409 126 I HN 0.094 nan 8.210 nan 0.000 0.494 127 Q N 6.192 125.994 119.800 0.003 0.000 2.314 127 Q HA 0.437 4.779 4.340 0.003 0.000 0.258 127 Q C -0.278 175.726 176.000 0.006 0.000 0.954 127 Q CA -0.719 55.087 55.803 0.004 0.000 0.890 127 Q CB 0.148 28.889 28.738 0.004 0.000 1.210 127 Q HN 0.466 nan 8.270 nan 0.000 0.410 128 V N -0.406 119.511 119.914 0.005 0.000 2.843 128 V HA 0.366 4.488 4.120 0.003 0.000 0.305 128 V C -0.033 176.065 176.094 0.007 0.000 1.065 128 V CA -0.488 61.815 62.300 0.005 0.000 1.116 128 V CB 0.839 32.664 31.823 0.003 0.000 0.968 128 V HN 0.825 nan 8.190 nan 0.000 0.487 129 D N 1.251 121.656 120.400 0.009 0.000 2.855 129 D HA 0.181 4.823 4.640 0.003 0.000 0.241 129 D C 0.308 176.615 176.300 0.012 0.000 1.277 129 D CA -0.420 53.587 54.000 0.011 0.000 0.918 129 D CB 2.171 42.980 40.800 0.015 0.000 1.462 129 D HN 0.785 nan 8.370 nan 0.000 0.559 130 D N 1.949 122.355 120.400 0.010 0.000 2.264 130 D HA -0.121 4.521 4.640 0.003 0.000 0.208 130 D C 0.854 177.162 176.300 0.014 0.000 0.966 130 D CA 0.847 54.853 54.000 0.009 0.000 0.864 130 D CB 0.722 41.526 40.800 0.007 0.000 0.933 130 D HN 0.114 nan 8.370 nan 0.000 0.499 131 K N 0.392 120.801 120.400 0.015 0.000 2.286 131 K HA 0.047 4.369 4.320 0.003 0.000 0.203 131 K C -0.032 176.583 176.600 0.024 0.000 1.078 131 K CA -0.064 56.234 56.287 0.018 0.000 0.957 131 K CB 0.060 32.569 32.500 0.014 0.000 1.018 131 K HN -0.079 nan 8.250 nan 0.000 0.484 132 D N 1.903 122.318 120.400 0.026 0.000 2.358 132 D HA -0.056 4.586 4.640 0.003 0.000 0.258 132 D C 0.575 176.907 176.300 0.053 0.000 1.223 132 D CA 0.142 54.164 54.000 0.035 0.000 0.886 132 D CB 0.789 41.608 40.800 0.032 0.000 1.120 132 D HN 0.206 nan 8.370 nan 0.000 0.482 133 E N 2.858 123.099 120.200 0.068 0.000 2.512 133 E HA -0.099 4.253 4.350 0.003 0.000 0.195 133 E C -0.149 176.563 176.600 0.187 0.000 1.083 133 E CA 0.217 56.681 56.400 0.107 0.000 0.873 133 E CB -0.010 29.747 29.700 0.096 0.000 0.897 133 E HN 0.296 nan 8.360 nan 0.000 0.514 134 N N 0.624 119.418 118.700 0.157 0.000 2.197 134 N HA -0.035 4.707 4.740 0.003 0.000 0.201 134 N C 1.516 177.135 175.510 0.183 0.000 1.148 134 N CA 0.832 54.017 53.050 0.225 0.000 0.883 134 N CB 0.563 39.120 38.487 0.118 0.000 1.012 134 N HN 0.270 nan 8.380 nan 0.000 0.507 135 S N 0.836 116.594 115.700 0.097 0.000 2.370 135 S HA -0.083 4.389 4.470 0.003 0.000 0.226 135 S C 1.797 176.410 174.600 0.021 0.000 1.033 135 S CA 0.677 58.906 58.200 0.049 0.000 1.011 135 S CB -0.266 62.949 63.200 0.026 0.000 0.852 135 S HN 0.052 nan 8.310 nan 0.000 0.457 136 I N 0.837 121.388 120.570 -0.032 0.000 2.315 136 I HA -0.080 4.091 4.170 0.003 0.000 0.248 136 I C 2.337 178.360 176.117 -0.156 0.000 1.117 136 I CA 1.198 62.419 61.300 -0.132 0.000 1.404 136 I CB -1.557 36.294 38.000 -0.249 0.000 1.071 136 I HN 0.313 nan 8.210 nan 0.000 0.419 137 Y N 0.730 121.049 120.300 0.031 0.000 2.242 137 Y HA -0.138 4.414 4.550 0.003 0.000 0.291 137 Y C 2.577 178.464 175.900 -0.022 0.000 1.137 137 Y CA 0.867 58.972 58.100 0.008 0.000 1.181 137 Y CB -0.495 37.967 38.460 0.005 0.000 0.989 137 Y HN 0.036 nan 8.280 nan 0.000 0.527 138 L N -0.707 120.593 121.223 0.128 0.000 2.141 138 L HA -0.190 4.151 4.340 0.003 0.000 0.209 138 L C 2.106 178.979 176.870 0.005 0.000 1.094 138 L CA 1.041 55.911 54.840 0.050 0.000 0.763 138 L CB -0.437 41.646 42.059 0.041 0.000 0.908 138 L HN 0.275 nan 8.230 nan 0.000 0.437 139 I N -0.374 120.196 120.570 0.001 0.000 2.226 139 I HA -0.307 3.864 4.170 0.003 0.000 0.245 139 I C 2.322 178.417 176.117 -0.038 0.000 1.100 139 I CA 1.362 62.652 61.300 -0.017 0.000 1.374 139 I CB -0.115 37.878 38.000 -0.011 0.000 1.057 139 I HN 0.201 nan 8.210 nan 0.000 0.413 140 L N 0.021 121.223 121.223 -0.036 0.000 2.141 140 L HA -0.169 4.172 4.340 0.003 0.000 0.209 140 L C 2.389 179.144 176.870 -0.191 0.000 1.094 140 L CA 1.210 56.011 54.840 -0.066 0.000 0.763 140 L CB -0.280 41.773 42.059 -0.012 0.000 0.908 140 L HN 0.245 nan 8.230 nan 0.000 0.437 141 I N -0.431 120.056 120.570 -0.138 0.000 2.353 141 I HA -0.197 3.975 4.170 0.003 0.000 0.248 141 I C 2.744 178.742 176.117 -0.199 0.000 1.119 141 I CA 0.854 62.041 61.300 -0.188 0.000 1.417 141 I CB -0.299 37.645 38.000 -0.094 0.000 1.078 141 I HN 0.158 nan 8.210 nan 0.000 0.421 142 A N 0.892 123.631 122.820 -0.134 0.000 1.877 142 A HA -0.239 4.083 4.320 0.003 0.000 0.216 142 A C 2.322 179.815 177.584 -0.151 0.000 1.186 142 A CA 1.673 53.640 52.037 -0.117 0.000 0.620 142 A CB -0.447 18.512 19.000 -0.069 0.000 0.822 142 A HN 0.277 nan 8.150 nan 0.000 0.443 143 K N -0.527 119.777 120.400 -0.161 0.000 2.032 143 K HA -0.102 4.220 4.320 0.003 0.000 0.209 143 K C 2.295 178.703 176.600 -0.321 0.000 1.048 143 K CA 1.206 57.404 56.287 -0.148 0.000 0.927 143 K CB -0.324 32.147 32.500 -0.049 0.000 0.712 143 K HN 0.451 nan 8.250 nan 0.000 0.441 144 A N 1.088 123.479 122.820 -0.715 0.000 1.969 144 A HA -0.139 4.182 4.320 0.003 0.000 0.218 144 A C 2.024 179.352 177.584 -0.425 0.000 1.169 144 A CA 1.062 52.474 52.037 -1.043 0.000 0.635 144 A CB -0.387 17.865 19.000 -1.247 0.000 0.810 144 A HN 0.245 nan 8.150 nan 0.000 0.445 145 L N 0.146 121.183 121.223 -0.310 0.000 2.141 145 L HA -0.090 4.252 4.340 0.003 0.000 0.209 145 L C 1.746 178.454 176.870 -0.269 0.000 1.094 145 L CA 1.874 56.560 54.840 -0.256 0.000 0.763 145 L CB -0.675 41.266 42.059 -0.197 0.000 0.908 145 L HN 0.284 nan 8.230 nan 0.000 0.437 146 N N -0.467 118.121 118.700 -0.187 0.000 2.166 146 N HA -0.217 4.525 4.740 0.003 0.000 0.186 146 N C 1.825 177.289 175.510 -0.077 0.000 1.019 146 N CA 1.240 54.215 53.050 -0.125 0.000 0.856 146 N CB -0.196 38.251 38.487 -0.066 0.000 0.993 146 N HN 0.438 nan 8.380 nan 0.000 0.426 147 Q N 0.658 120.443 119.800 -0.025 0.000 2.079 147 Q HA 0.080 4.422 4.340 0.003 0.000 0.200 147 Q C 1.966 178.000 176.000 0.056 0.000 0.974 147 Q CA 1.345 57.203 55.803 0.092 0.000 0.840 147 Q CB -0.421 28.499 28.738 0.304 0.000 0.898 147 Q HN 0.141 nan 8.270 nan 0.000 0.430 148 S N -0.037 115.642 115.700 -0.036 0.000 2.370 148 S HA -0.172 4.300 4.470 0.003 0.000 0.226 148 S C 1.811 176.330 174.600 -0.135 0.000 1.033 148 S CA 1.448 59.618 58.200 -0.050 0.000 1.011 148 S CB -0.209 62.887 63.200 -0.174 0.000 0.852 148 S HN 0.403 nan 8.310 nan 0.000 0.457 149 R N 0.188 120.471 120.500 -0.361 0.000 2.096 149 R HA -0.063 4.278 4.340 0.003 0.000 0.235 149 R C 2.302 178.643 176.300 0.067 0.000 1.127 149 R CA 1.178 57.139 56.100 -0.231 0.000 0.968 149 R CB -0.465 29.674 30.300 -0.267 0.000 0.861 149 R HN 0.298 nan 8.270 nan 0.000 0.440 150 L N 1.397 122.648 121.223 0.046 0.000 2.027 150 L HA -0.129 4.212 4.340 0.003 0.000 0.206 150 L C 1.903 178.847 176.870 0.124 0.000 1.074 150 L CA 1.866 56.754 54.840 0.079 0.000 0.745 150 L CB -0.311 41.785 42.059 0.061 0.000 0.898 150 L HN 0.038 nan 8.230 nan 0.000 0.433 151 E N -0.694 119.601 120.200 0.158 0.000 2.110 151 E HA -0.252 4.100 4.350 0.003 0.000 0.193 151 E C 2.123 178.888 176.600 0.274 0.000 0.988 151 E CA 1.301 57.814 56.400 0.189 0.000 0.804 151 E CB -0.572 29.253 29.700 0.209 0.000 0.745 151 E HN 0.530 nan 8.360 nan 0.000 0.458 152 F N 2.401 122.459 119.950 0.181 0.000 2.095 152 F HA -0.184 4.344 4.527 0.003 0.000 0.298 152 F C 2.327 178.226 175.800 0.165 0.000 1.104 152 F CA 1.598 59.743 58.000 0.243 0.000 1.232 152 F CB -0.158 39.077 39.000 0.391 0.000 0.987 152 F HN -0.124 nan 8.300 nan 0.000 0.475 153 K N -0.094 120.356 120.400 0.083 0.000 2.032 153 K HA -0.190 4.132 4.320 0.003 0.000 0.209 153 K C 2.061 178.634 176.600 -0.044 0.000 1.048 153 K CA 1.618 57.869 56.287 -0.059 0.000 0.927 153 K CB -0.418 32.094 32.500 0.020 0.000 0.712 153 K HN 0.228 nan 8.250 nan 0.000 0.441 154 L N 1.074 122.311 121.223 0.022 0.000 2.042 154 L HA -0.150 4.192 4.340 0.003 0.000 0.210 154 L C 2.503 179.380 176.870 0.013 0.000 1.076 154 L CA 2.012 56.866 54.840 0.024 0.000 0.749 154 L CB -1.206 40.878 42.059 0.043 0.000 0.893 154 L HN 0.257 nan 8.230 nan 0.000 0.432 155 A N -0.770 122.064 122.820 0.023 0.000 1.902 155 A HA -0.222 4.100 4.320 0.003 0.000 0.217 155 A C 2.461 180.034 177.584 -0.019 0.000 1.181 155 A CA 1.609 53.653 52.037 0.012 0.000 0.623 155 A CB -0.450 18.595 19.000 0.075 0.000 0.818 155 A HN 0.375 nan 8.150 nan 0.000 0.443 156 R N -0.594 119.843 120.500 -0.105 0.000 2.096 156 R HA -0.017 4.325 4.340 0.003 0.000 0.235 156 R C 1.968 178.250 176.300 -0.030 0.000 1.127 156 R CA 1.450 57.480 56.100 -0.118 0.000 0.968 156 R CB -0.451 29.681 30.300 -0.280 0.000 0.861 156 R HN 0.580 nan 8.270 nan 0.000 0.440 157 I N 0.733 121.291 120.570 -0.021 0.000 2.179 157 I HA -0.243 3.929 4.170 0.003 0.000 0.242 157 I C 2.313 178.463 176.117 0.055 0.000 1.088 157 I CA 1.192 62.502 61.300 0.016 0.000 1.357 157 I CB -0.250 37.758 38.000 0.013 0.000 1.051 157 I HN 0.140 nan 8.210 nan 0.000 0.409 158 E N 0.820 121.055 120.200 0.059 0.000 2.077 158 E HA -0.177 4.175 4.350 0.003 0.000 0.193 158 E C 2.352 179.046 176.600 0.156 0.000 0.989 158 E CA 1.243 57.703 56.400 0.100 0.000 0.800 158 E CB -0.282 29.460 29.700 0.071 0.000 0.746 158 E HN 0.491 nan 8.360 nan 0.000 0.452 159 L N 0.577 121.884 121.223 0.140 0.000 2.093 159 L HA -0.132 4.210 4.340 0.003 0.000 0.208 159 L C 2.547 179.621 176.870 0.342 0.000 1.085 159 L CA 0.730 55.725 54.840 0.258 0.000 0.755 159 L CB -0.276 41.917 42.059 0.223 0.000 0.904 159 L HN 0.002 nan 8.230 nan 0.000 0.435 160 S N -0.309 115.512 115.700 0.202 0.000 2.368 160 S HA -0.162 4.310 4.470 0.003 0.000 0.225 160 S C 1.958 176.648 174.600 0.150 0.000 1.030 160 S CA 1.175 59.474 58.200 0.165 0.000 0.999 160 S CB -0.067 63.183 63.200 0.083 0.000 0.844 160 S HN 0.345 nan 8.310 nan 0.000 0.459 161 K N -0.074 120.407 120.400 0.136 0.000 2.057 161 K HA -0.140 4.181 4.320 0.003 0.000 0.207 161 K C 2.023 178.686 176.600 0.104 0.000 1.049 161 K CA 1.431 57.783 56.287 0.107 0.000 0.931 161 K CB -0.397 32.169 32.500 0.109 0.000 0.714 161 K HN 0.449 nan 8.250 nan 0.000 0.440 162 Y N 0.589 120.919 120.300 0.051 0.000 2.114 162 Y HA -0.254 4.298 4.550 0.003 0.000 0.284 162 Y C 1.743 177.560 175.900 -0.138 0.000 1.143 162 Y CA 1.520 59.590 58.100 -0.049 0.000 1.135 162 Y CB -0.453 37.980 38.460 -0.045 0.000 0.980 162 Y HN 0.007 nan 8.280 nan 0.000 0.499 163 Y N 0.353 120.588 120.300 -0.107 0.000 2.546 163 Y HA 0.043 4.595 4.550 0.003 0.000 0.287 163 Y C 1.037 176.860 175.900 -0.128 0.000 1.158 163 Y CA 0.817 58.806 58.100 -0.185 0.000 1.307 163 Y CB -0.588 37.869 38.460 -0.004 0.000 1.036 163 Y HN 0.213 nan 8.280 nan 0.000 0.532 164 N N 0.168 118.881 118.700 0.023 0.000 2.758 164 N HA -0.204 4.538 4.740 0.003 0.000 0.248 164 N C -0.719 174.817 175.510 0.044 0.000 1.076 164 N CA 1.316 54.374 53.050 0.014 0.000 0.696 164 N CB -0.890 37.579 38.487 -0.031 0.000 0.979 164 N HN 0.297 nan 8.380 nan 0.000 0.550 165 T N -1.027 113.572 114.554 0.075 0.000 2.886 165 T HA 0.306 4.658 4.350 0.003 0.000 0.330 165 T C -1.521 173.211 174.700 0.053 0.000 1.488 165 T CA -0.771 61.361 62.100 0.053 0.000 1.054 165 T CB 0.668 69.562 68.868 0.044 0.000 1.348 165 T HN 0.132 nan 8.240 nan 0.000 0.489 166 N N 3.431 122.149 118.700 0.029 0.000 2.416 166 N HA 0.374 5.115 4.740 0.003 0.000 0.265 166 N C -0.280 175.235 175.510 0.008 0.000 1.195 166 N CA 0.134 53.196 53.050 0.019 0.000 0.943 166 N CB 0.219 38.712 38.487 0.010 0.000 1.115 166 N HN 0.478 nan 8.380 nan 0.000 0.481 167 L N 0.000 121.227 121.223 0.006 0.000 2.949 167 L HA 0.000 4.342 4.340 0.003 0.000 0.249 167 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 167 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502