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 2xl4_1_A DATA FIRST_RESID 56 DATA SEQUENCE RPKLSTKDLA LIKADLAEFE ARELSSEKIL KDTIKEESWS DLDFANDNIN DATA SEQUENCE QXIGTXKRYQ QEILSIDAIK RASEASADTE AFKKIFKEWS EFKIERIQVT DATA SEQUENCE IDLLNGKKDS EAVFKKTYPN QIIFKKVRTN KLQTALNNLK VGYELLD 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 56 R HA 0.000 nan 4.340 nan 0.000 0.208 56 R C 0.000 176.299 176.300 -0.002 0.000 0.893 56 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 56 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 57 P HA 0.282 nan 4.420 nan 0.000 0.271 57 P C -0.792 176.505 177.300 -0.005 0.000 1.233 57 P CA -0.073 63.026 63.100 -0.001 0.000 0.764 57 P CB 0.854 32.558 31.700 0.006 0.000 0.825 58 K N 2.539 122.931 120.400 -0.013 0.000 2.508 58 K HA 0.377 4.696 4.320 -0.002 0.000 0.260 58 K C -0.867 175.713 176.600 -0.034 0.000 0.949 58 K CA -0.890 55.383 56.287 -0.023 0.000 0.834 58 K CB 1.776 34.262 32.500 -0.024 0.000 1.365 58 K HN 0.337 nan 8.250 nan 0.000 0.437 59 L N 3.838 125.030 121.223 -0.052 0.000 2.515 59 L HA 0.050 4.389 4.340 -0.002 0.000 0.281 59 L C 0.693 177.520 176.870 -0.071 0.000 1.131 59 L CA -0.067 54.728 54.840 -0.075 0.000 0.905 59 L CB 0.431 42.418 42.059 -0.121 0.000 1.246 59 L HN 0.675 nan 8.230 nan 0.000 0.463 60 S N 1.151 116.817 115.700 -0.058 0.000 2.580 60 S HA 0.033 4.502 4.470 -0.002 0.000 0.266 60 S C 1.327 175.889 174.600 -0.064 0.000 1.354 60 S CA -0.338 57.831 58.200 -0.052 0.000 1.008 60 S CB 1.143 64.320 63.200 -0.039 0.000 0.898 60 S HN 0.624 nan 8.310 nan 0.000 0.555 61 T N 1.490 116.011 114.554 -0.055 0.000 2.653 61 T HA -0.200 4.149 4.350 -0.002 0.000 0.268 61 T C 1.725 176.389 174.700 -0.061 0.000 1.035 61 T CA 2.024 64.090 62.100 -0.057 0.000 1.154 61 T CB -0.529 68.313 68.868 -0.043 0.000 0.862 61 T HN 0.772 nan 8.240 nan 0.000 0.441 62 K N 0.451 120.821 120.400 -0.050 0.000 2.113 62 K HA -0.185 4.134 4.320 -0.002 0.000 0.208 62 K C 1.808 178.370 176.600 -0.063 0.000 1.047 62 K CA 1.764 58.023 56.287 -0.047 0.000 0.928 62 K CB -0.083 32.397 32.500 -0.034 0.000 0.716 62 K HN 0.242 nan 8.250 nan 0.000 0.446 63 D N 0.360 120.717 120.400 -0.073 0.000 2.149 63 D HA -0.120 4.519 4.640 -0.002 0.000 0.201 63 D C 1.826 178.045 176.300 -0.136 0.000 0.972 63 D CA 0.717 54.662 54.000 -0.092 0.000 0.835 63 D CB -0.030 40.713 40.800 -0.094 0.000 0.966 63 D HN 0.104 nan 8.370 nan 0.000 0.476 64 L N 1.031 122.170 121.223 -0.140 0.000 2.056 64 L HA -0.030 4.309 4.340 -0.002 0.000 0.207 64 L C 2.403 179.183 176.870 -0.151 0.000 1.078 64 L CA 1.093 55.829 54.840 -0.173 0.000 0.749 64 L CB -1.209 40.763 42.059 -0.144 0.000 0.901 64 L HN -0.064 nan 8.230 nan 0.000 0.433 65 A N -0.863 121.891 122.820 -0.109 0.000 1.902 65 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 65 A C 2.266 179.786 177.584 -0.106 0.000 1.181 65 A CA 1.827 53.809 52.037 -0.092 0.000 0.623 65 A CB -0.776 18.186 19.000 -0.064 0.000 0.818 65 A HN 0.359 nan 8.150 nan 0.000 0.443 66 L N -0.154 121.007 121.223 -0.104 0.000 2.072 66 L HA -0.039 4.300 4.340 -0.002 0.000 0.205 66 L C 2.191 178.976 176.870 -0.143 0.000 1.079 66 L CA 1.584 56.366 54.840 -0.097 0.000 0.752 66 L CB -0.462 41.558 42.059 -0.064 0.000 0.906 66 L HN 0.412 nan 8.230 nan 0.000 0.436 67 I N -0.110 120.350 120.570 -0.185 0.000 2.118 67 I HA -0.381 3.788 4.170 -0.002 0.000 0.241 67 I C 2.626 178.569 176.117 -0.291 0.000 1.070 67 I CA 1.972 63.118 61.300 -0.256 0.000 1.327 67 I CB -0.427 37.364 38.000 -0.349 0.000 1.034 67 I HN 0.326 nan 8.210 nan 0.000 0.405 68 K N 0.859 121.100 120.400 -0.266 0.000 2.063 68 K HA -0.204 4.114 4.320 -0.002 0.000 0.208 68 K C 2.155 178.563 176.600 -0.319 0.000 1.048 68 K CA 1.522 57.626 56.287 -0.304 0.000 0.928 68 K CB -0.107 32.297 32.500 -0.160 0.000 0.713 68 K HN 0.341 nan 8.250 nan 0.000 0.442 69 A N 1.237 123.929 122.820 -0.213 0.000 1.898 69 A HA -0.168 4.150 4.320 -0.002 0.000 0.216 69 A C 1.671 179.100 177.584 -0.258 0.000 1.181 69 A CA 1.926 53.853 52.037 -0.183 0.000 0.620 69 A CB -0.503 18.422 19.000 -0.126 0.000 0.819 69 A HN 0.327 nan 8.150 nan 0.000 0.442 70 D N 0.088 120.328 120.400 -0.268 0.000 2.097 70 D HA -0.088 4.551 4.640 -0.002 0.000 0.197 70 D C 2.014 178.173 176.300 -0.235 0.000 0.984 70 D CA 0.847 54.658 54.000 -0.315 0.000 0.826 70 D CB -0.367 40.347 40.800 -0.143 0.000 0.973 70 D HN 0.392 nan 8.370 nan 0.000 0.460 71 L N 0.636 121.703 121.223 -0.259 0.000 1.997 71 L HA -0.271 4.067 4.340 -0.002 0.000 0.216 71 L C 2.484 179.291 176.870 -0.104 0.000 1.074 71 L CA 1.587 56.297 54.840 -0.216 0.000 0.763 71 L CB -0.617 41.053 42.059 -0.648 0.000 0.890 71 L HN 0.024 nan 8.230 nan 0.000 0.434 72 A N -0.777 121.866 122.820 -0.295 0.000 1.902 72 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 72 A C 2.175 179.795 177.584 0.060 0.000 1.181 72 A CA 1.414 53.455 52.037 0.006 0.000 0.623 72 A CB -0.326 18.699 19.000 0.043 0.000 0.818 72 A HN 0.348 nan 8.150 nan 0.000 0.443 73 E N -1.062 119.071 120.200 -0.112 0.000 2.152 73 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 73 E C 1.649 178.322 176.600 0.122 0.000 0.983 73 E CA 0.742 57.064 56.400 -0.130 0.000 0.818 73 E CB -0.405 28.928 29.700 -0.613 0.000 0.758 73 E HN 0.743 nan 8.360 nan 0.000 0.467 74 F N 2.047 122.026 119.950 0.048 0.000 2.163 74 F HA -0.104 4.421 4.527 -0.004 0.000 0.297 74 F C 2.078 178.038 175.800 0.267 0.000 1.094 74 F CA 1.281 59.479 58.000 0.330 0.000 1.290 74 F CB 0.214 39.451 39.000 0.395 0.000 1.017 74 F HN -0.058 nan 8.300 nan 0.000 0.483 75 E N 0.559 121.091 120.200 0.554 0.000 2.077 75 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 75 E C 2.394 179.127 176.600 0.221 0.000 0.989 75 E CA 0.985 57.638 56.400 0.422 0.000 0.800 75 E CB -0.484 29.514 29.700 0.498 0.000 0.746 75 E HN 0.519 nan 8.360 nan 0.000 0.452 76 A N 1.960 124.896 122.820 0.193 0.000 1.908 76 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 76 A C 2.105 179.738 177.584 0.081 0.000 1.181 76 A CA 1.212 53.325 52.037 0.127 0.000 0.627 76 A CB -0.341 18.727 19.000 0.113 0.000 0.818 76 A HN 0.042 nan 8.150 nan 0.000 0.445 77 R N -0.474 120.065 120.500 0.064 0.000 2.115 77 R HA -0.065 4.274 4.340 -0.002 0.000 0.230 77 R C 1.942 178.196 176.300 -0.077 0.000 1.111 77 R CA 1.030 57.124 56.100 -0.010 0.000 0.976 77 R CB -0.595 29.683 30.300 -0.037 0.000 0.870 77 R HN 0.640 nan 8.270 nan 0.000 0.445 78 E N 1.089 121.228 120.200 -0.101 0.000 2.110 78 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 78 E C 2.038 178.628 176.600 -0.016 0.000 0.988 78 E CA 0.829 57.172 56.400 -0.096 0.000 0.804 78 E CB 0.030 29.700 29.700 -0.050 0.000 0.745 78 E HN 0.276 nan 8.360 nan 0.000 0.458 79 L N 0.360 121.601 121.223 0.030 0.000 2.044 79 L HA -0.137 4.202 4.340 -0.002 0.000 0.205 79 L C 2.515 179.407 176.870 0.036 0.000 1.075 79 L CA 1.112 55.980 54.840 0.047 0.000 0.747 79 L CB -0.392 41.710 42.059 0.071 0.000 0.903 79 L HN 0.074 nan 8.230 nan 0.000 0.435 80 S N -0.448 115.270 115.700 0.029 0.000 2.383 80 S HA -0.175 4.293 4.470 -0.002 0.000 0.229 80 S C 2.143 176.753 174.600 0.016 0.000 1.030 80 S CA 1.510 59.727 58.200 0.029 0.000 1.002 80 S CB -0.201 63.011 63.200 0.020 0.000 0.829 80 S HN 0.351 nan 8.310 nan 0.000 0.467 81 S N 1.253 116.942 115.700 -0.017 0.000 2.356 81 S HA -0.139 4.330 4.470 -0.002 0.000 0.223 81 S C 1.958 176.552 174.600 -0.011 0.000 1.032 81 S CA 1.363 59.541 58.200 -0.036 0.000 1.005 81 S CB -0.390 62.763 63.200 -0.079 0.000 0.867 81 S HN 0.530 nan 8.310 nan 0.000 0.449 82 E N 1.894 122.091 120.200 -0.004 0.000 2.048 82 E HA -0.201 4.148 4.350 -0.002 0.000 0.202 82 E C 1.928 178.552 176.600 0.039 0.000 1.021 82 E CA 1.590 57.997 56.400 0.011 0.000 0.825 82 E CB -0.154 29.558 29.700 0.020 0.000 0.756 82 E HN 0.400 nan 8.360 nan 0.000 0.454 83 K N -0.155 120.282 120.400 0.061 0.000 2.063 83 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 83 K C 2.416 179.102 176.600 0.143 0.000 1.048 83 K CA 1.605 57.953 56.287 0.100 0.000 0.928 83 K CB -0.389 32.178 32.500 0.112 0.000 0.713 83 K HN 0.268 nan 8.250 nan 0.000 0.442 84 I N 1.383 122.039 120.570 0.143 0.000 2.252 84 I HA -0.245 3.923 4.170 -0.002 0.000 0.245 84 I C 2.365 178.567 176.117 0.141 0.000 1.102 84 I CA 0.944 62.372 61.300 0.214 0.000 1.385 84 I CB -0.202 37.878 38.000 0.133 0.000 1.064 84 I HN 0.061 nan 8.210 nan 0.000 0.414 85 L N 0.439 121.699 121.223 0.061 0.000 1.994 85 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 85 L C 2.584 179.464 176.870 0.016 0.000 1.071 85 L CA 1.630 56.481 54.840 0.018 0.000 0.745 85 L CB -0.642 41.405 42.059 -0.019 0.000 0.892 85 L HN 0.196 nan 8.230 nan 0.000 0.431 86 K N -0.217 120.199 120.400 0.027 0.000 2.063 86 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 86 K C 1.667 178.269 176.600 0.003 0.000 1.048 86 K CA 1.552 57.848 56.287 0.016 0.000 0.928 86 K CB -0.312 32.206 32.500 0.030 0.000 0.713 86 K HN 0.299 nan 8.250 nan 0.000 0.442 87 D N 0.337 120.758 120.400 0.036 0.000 2.219 87 D HA -0.084 4.555 4.640 -0.002 0.000 0.205 87 D C 1.773 177.979 176.300 -0.157 0.000 0.970 87 D CA 1.197 55.165 54.000 -0.052 0.000 0.851 87 D CB -0.094 40.740 40.800 0.056 0.000 0.943 87 D HN 0.206 nan 8.370 nan 0.000 0.488 88 T N 1.348 115.867 114.554 -0.057 0.000 2.809 88 T HA 0.009 4.357 4.350 -0.002 0.000 0.260 88 T C 2.177 176.831 174.700 -0.076 0.000 1.039 88 T CA 0.227 62.289 62.100 -0.063 0.000 1.141 88 T CB 0.122 69.004 68.868 0.022 0.000 0.869 88 T HN 0.124 nan 8.240 nan 0.000 0.437 89 I N 1.680 122.218 120.570 -0.054 0.000 2.208 89 I HA -0.175 3.993 4.170 -0.002 0.000 0.245 89 I C 2.417 178.491 176.117 -0.072 0.000 1.097 89 I CA 1.512 62.779 61.300 -0.056 0.000 1.363 89 I CB -0.757 37.218 38.000 -0.043 0.000 1.051 89 I HN 0.241 nan 8.210 nan 0.000 0.413 90 K N 1.943 122.291 120.400 -0.088 0.000 2.432 90 K HA -0.115 4.203 4.320 -0.002 0.000 0.196 90 K C 0.354 176.869 176.600 -0.141 0.000 1.038 90 K CA 0.593 56.821 56.287 -0.099 0.000 0.986 90 K CB -0.181 32.263 32.500 -0.094 0.000 0.782 90 K HN 0.288 nan 8.250 nan 0.000 0.485 91 E N 1.692 121.789 120.200 -0.172 0.000 2.271 91 E HA -0.174 4.175 4.350 -0.002 0.000 0.223 91 E C -1.089 175.318 176.600 -0.321 0.000 1.223 91 E CA 0.371 56.643 56.400 -0.214 0.000 0.704 91 E CB -1.145 28.468 29.700 -0.145 0.000 1.194 91 E HN 0.459 nan 8.360 nan 0.000 0.375 92 E N 0.084 119.974 120.200 -0.516 0.000 2.413 92 E HA -0.005 4.344 4.350 -0.002 0.000 0.263 92 E C 1.484 177.620 176.600 -0.773 0.000 1.015 92 E CA 0.734 56.649 56.400 -0.808 0.000 0.916 92 E CB 0.795 29.532 29.700 -1.605 0.000 0.947 92 E HN 0.408 nan 8.360 nan 0.000 0.440 93 S N 2.179 117.593 115.700 -0.477 0.000 2.407 93 S HA -0.218 4.251 4.470 -0.002 0.000 0.235 93 S C 1.571 176.042 174.600 -0.215 0.000 1.036 93 S CA 1.643 59.699 58.200 -0.240 0.000 1.013 93 S CB -0.644 62.524 63.200 -0.053 0.000 0.820 93 S HN 0.758 nan 8.310 nan 0.000 0.476 94 W N 1.016 122.182 121.300 -0.223 0.000 3.047 94 W HA 0.560 5.218 4.660 -0.003 0.000 0.250 94 W C 1.032 177.184 176.519 -0.612 0.000 1.314 94 W CA -0.102 57.033 57.345 -0.349 0.000 1.540 94 W CB -0.458 28.779 29.460 -0.372 0.000 1.127 94 W HN 0.200 nan 8.180 nan 0.000 0.679 95 S N 2.190 117.344 115.700 -0.911 0.000 2.383 95 S HA 0.089 4.557 4.470 -0.002 0.000 0.227 95 S C 0.106 174.551 174.600 -0.259 0.000 1.261 95 S CA -0.665 57.060 58.200 -0.792 0.000 1.262 95 S CB -1.218 61.434 63.200 -0.913 0.000 0.992 95 S HN 0.286 nan 8.310 nan 0.000 0.491 96 D N 0.699 121.032 120.400 -0.113 0.000 2.414 96 D HA 0.037 4.676 4.640 -0.002 0.000 0.259 96 D C 1.266 177.613 176.300 0.078 0.000 1.269 96 D CA -0.705 53.282 54.000 -0.022 0.000 1.028 96 D CB 0.171 40.964 40.800 -0.012 0.000 1.093 96 D HN 0.211 nan 8.370 nan 0.000 0.545 97 L N -0.226 121.023 121.223 0.044 0.000 2.313 97 L HA -0.022 4.316 4.340 -0.002 0.000 0.214 97 L C 1.411 178.317 176.870 0.060 0.000 1.119 97 L CA 1.430 56.297 54.840 0.044 0.000 0.809 97 L CB -0.662 41.402 42.059 0.008 0.000 0.933 97 L HN 0.306 nan 8.230 nan 0.000 0.449 98 D N -1.096 119.348 120.400 0.074 0.000 2.117 98 D HA -0.234 4.405 4.640 -0.002 0.000 0.198 98 D C 1.987 178.351 176.300 0.107 0.000 0.982 98 D CA 1.276 55.317 54.000 0.069 0.000 0.828 98 D CB -0.203 40.637 40.800 0.067 0.000 0.967 98 D HN 0.361 nan 8.370 nan 0.000 0.464 99 F N 1.992 121.948 119.950 0.010 0.000 2.069 99 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 99 F C 2.233 178.046 175.800 0.022 0.000 1.113 99 F CA 1.981 60.000 58.000 0.032 0.000 1.214 99 F CB -0.225 38.814 39.000 0.065 0.000 0.978 99 F HN -0.060 nan 8.300 nan 0.000 0.474 100 A N 0.760 123.666 122.820 0.145 0.000 1.883 100 A HA -0.248 4.070 4.320 -0.002 0.000 0.217 100 A C 2.048 179.572 177.584 -0.101 0.000 1.186 100 A CA 2.075 54.112 52.037 0.000 0.000 0.624 100 A CB -1.087 17.962 19.000 0.083 0.000 0.822 100 A HN 0.563 nan 8.150 nan 0.000 0.444 101 N N 0.618 119.284 118.700 -0.057 0.000 2.120 101 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 101 N C 1.221 176.671 175.510 -0.099 0.000 1.024 101 N CA 1.571 54.581 53.050 -0.068 0.000 0.852 101 N CB -0.549 37.915 38.487 -0.038 0.000 1.003 101 N HN 0.477 nan 8.380 nan 0.000 0.424 102 D N 0.865 121.197 120.400 -0.115 0.000 2.092 102 D HA -0.091 4.548 4.640 -0.002 0.000 0.193 102 D C 1.527 177.722 176.300 -0.175 0.000 0.994 102 D CA 0.870 54.795 54.000 -0.126 0.000 0.828 102 D CB -0.434 40.306 40.800 -0.100 0.000 0.963 102 D HN 0.300 nan 8.370 nan 0.000 0.450 103 N N 0.539 119.066 118.700 -0.289 0.000 2.171 103 N HA -0.081 4.658 4.740 -0.002 0.000 0.184 103 N C 1.934 177.327 175.510 -0.196 0.000 1.021 103 N CA 0.460 53.336 53.050 -0.290 0.000 0.854 103 N CB 0.095 38.290 38.487 -0.486 0.000 0.994 103 N HN 0.152 nan 8.380 nan 0.000 0.426 104 I N 2.031 122.495 120.570 -0.176 0.000 2.252 104 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 104 I C 1.727 177.775 176.117 -0.116 0.000 1.102 104 I CA 0.981 62.204 61.300 -0.129 0.000 1.385 104 I CB -1.288 36.647 38.000 -0.108 0.000 1.064 104 I HN 0.156 nan 8.210 nan 0.000 0.414 105 N N 0.091 118.727 118.700 -0.108 0.000 2.069 105 N HA -0.173 4.566 4.740 -0.002 0.000 0.191 105 N C 0.925 176.380 175.510 -0.092 0.000 1.031 105 N CA 0.560 53.556 53.050 -0.090 0.000 0.852 105 N CB -0.022 38.419 38.487 -0.076 0.000 1.018 105 N HN 0.466 nan 8.380 nan 0.000 0.423 109 G N 2.237 110.975 108.800 -0.104 0.000 2.421 109 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.216 109 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.216 109 G C 0.857 175.667 174.900 -0.150 0.000 1.171 109 G CA 1.560 46.602 45.100 -0.098 0.000 0.775 109 G HN 0.374 nan 8.290 nan 0.000 0.543 113 R N 0.443 120.924 120.500 -0.031 0.000 2.080 113 R HA -0.104 4.235 4.340 -0.002 0.000 0.236 113 R C 1.795 178.170 176.300 0.125 0.000 1.137 113 R CA 2.055 58.142 56.100 -0.022 0.000 0.943 113 R CB -0.290 29.907 30.300 -0.171 0.000 0.846 113 R HN 0.116 nan 8.270 nan 0.000 0.431 114 Y N 0.874 121.307 120.300 0.222 0.000 2.165 114 Y HA -0.265 4.284 4.550 -0.001 0.000 0.286 114 Y C 2.512 178.606 175.900 0.323 0.000 1.155 114 Y CA 1.175 59.438 58.100 0.273 0.000 1.164 114 Y CB -0.984 37.708 38.460 0.386 0.000 0.978 114 Y HN 0.234 nan 8.280 nan 0.000 0.513 115 Q N -0.049 120.080 119.800 0.548 0.000 2.096 115 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 115 Q C 1.890 178.122 176.000 0.385 0.000 0.982 115 Q CA 1.703 57.810 55.803 0.507 0.000 0.850 115 Q CB 0.091 29.021 28.738 0.321 0.000 0.901 115 Q HN 0.434 nan 8.270 nan 0.000 0.422 116 Q N 0.364 120.319 119.800 0.258 0.000 2.123 116 Q HA -0.106 4.233 4.340 -0.002 0.000 0.199 116 Q C 1.757 177.861 176.000 0.172 0.000 0.966 116 Q CA 1.119 57.034 55.803 0.185 0.000 0.845 116 Q CB -0.098 28.714 28.738 0.123 0.000 0.907 116 Q HN 0.523 nan 8.270 nan 0.000 0.439 117 E N 0.559 120.871 120.200 0.187 0.000 2.038 117 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 117 E C 2.129 178.804 176.600 0.125 0.000 1.000 117 E CA 0.956 57.446 56.400 0.149 0.000 0.803 117 E CB -0.138 29.667 29.700 0.175 0.000 0.750 117 E HN 0.308 nan 8.360 nan 0.000 0.448 118 I N 1.039 121.697 120.570 0.146 0.000 2.142 118 I HA -0.282 3.887 4.170 -0.002 0.000 0.240 118 I C 2.415 178.610 176.117 0.130 0.000 1.078 118 I CA 1.022 62.357 61.300 0.059 0.000 1.343 118 I CB -0.266 37.639 38.000 -0.157 0.000 1.046 118 I HN 0.136 nan 8.210 nan 0.000 0.405 119 L N 0.460 121.825 121.223 0.237 0.000 2.265 119 L HA -0.163 4.175 4.340 -0.002 0.000 0.215 119 L C 2.211 179.166 176.870 0.142 0.000 1.117 119 L CA 1.381 56.355 54.840 0.222 0.000 0.782 119 L CB -0.480 41.717 42.059 0.229 0.000 0.914 119 L HN 0.379 nan 8.230 nan 0.000 0.441 120 S N -1.188 114.582 115.700 0.117 0.000 2.582 120 S HA 0.244 4.713 4.470 -0.002 0.000 0.234 120 S C 0.516 175.153 174.600 0.061 0.000 0.961 120 S CA -0.603 57.647 58.200 0.083 0.000 0.953 120 S CB -0.362 62.885 63.200 0.078 0.000 0.800 120 S HN 0.157 nan 8.310 nan 0.000 0.471 121 I N 2.508 123.112 120.570 0.056 0.000 2.648 121 I HA 0.045 4.214 4.170 -0.002 0.000 0.284 121 I C 1.763 177.898 176.117 0.030 0.000 1.153 121 I CA -0.074 61.243 61.300 0.029 0.000 1.426 121 I CB 0.532 38.535 38.000 0.005 0.000 1.381 121 I HN 0.285 nan 8.210 nan 0.000 0.571 122 D N 5.139 125.550 120.400 0.019 0.000 2.116 122 D HA -0.219 4.420 4.640 -0.002 0.000 0.193 122 D C 1.860 178.174 176.300 0.022 0.000 0.998 122 D CA 1.886 55.898 54.000 0.020 0.000 0.836 122 D CB 0.373 41.180 40.800 0.012 0.000 0.951 122 D HN 0.725 nan 8.370 nan 0.000 0.449 123 A N 0.203 123.031 122.820 0.013 0.000 2.216 123 A HA -0.064 4.254 4.320 -0.002 0.000 0.214 123 A C 2.052 179.661 177.584 0.041 0.000 1.160 123 A CA 0.415 52.462 52.037 0.017 0.000 0.725 123 A CB -0.224 18.774 19.000 -0.003 0.000 0.784 123 A HN 0.273 nan 8.150 nan 0.000 0.472 124 I N -0.941 119.663 120.570 0.057 0.000 2.385 124 I HA -0.035 4.134 4.170 -0.002 0.000 0.244 124 I C 2.197 178.368 176.117 0.091 0.000 1.089 124 I CA 1.063 62.425 61.300 0.103 0.000 1.410 124 I CB -1.189 36.893 38.000 0.138 0.000 1.117 124 I HN 0.090 nan 8.210 nan 0.000 0.429 125 K N 1.712 122.156 120.400 0.073 0.000 2.034 125 K HA -0.135 4.184 4.320 -0.002 0.000 0.214 125 K C 1.531 178.162 176.600 0.051 0.000 1.051 125 K CA 1.498 57.822 56.287 0.062 0.000 0.931 125 K CB -0.354 32.177 32.500 0.051 0.000 0.715 125 K HN 0.310 nan 8.250 nan 0.000 0.446 126 R N 0.048 120.574 120.500 0.043 0.000 3.081 126 R HA 0.295 4.634 4.340 -0.002 0.000 0.280 126 R C 1.379 177.702 176.300 0.038 0.000 1.372 126 R CA 0.420 56.541 56.100 0.035 0.000 1.242 126 R CB 0.037 30.353 30.300 0.026 0.000 1.316 126 R HN 0.085 nan 8.270 nan 0.000 0.585 127 A N 1.684 124.535 122.820 0.052 0.000 1.997 127 A HA -0.254 4.065 4.320 -0.002 0.000 0.221 127 A C 2.249 179.860 177.584 0.045 0.000 1.172 127 A CA 2.217 54.289 52.037 0.059 0.000 0.645 127 A CB -0.336 18.714 19.000 0.083 0.000 0.813 127 A HN 0.496 nan 8.150 nan 0.000 0.454 128 S N -0.192 115.531 115.700 0.037 0.000 2.481 128 S HA -0.073 4.396 4.470 -0.002 0.000 0.231 128 S C 0.919 175.532 174.600 0.023 0.000 0.996 128 S CA 1.068 59.285 58.200 0.029 0.000 0.942 128 S CB -0.260 62.956 63.200 0.026 0.000 0.768 128 S HN 0.753 nan 8.310 nan 0.000 0.520 129 E N 0.941 121.154 120.200 0.022 0.000 2.496 129 E HA 0.580 4.929 4.350 -0.002 0.000 0.200 129 E C 0.257 176.865 176.600 0.014 0.000 1.016 129 E CA -0.127 56.283 56.400 0.016 0.000 0.962 129 E CB 0.696 30.405 29.700 0.015 0.000 1.071 129 E HN 0.575 nan 8.360 nan 0.000 0.457 130 A N 1.140 123.971 122.820 0.018 0.000 2.389 130 A HA 0.622 4.941 4.320 -0.002 0.000 0.293 130 A C 0.218 177.810 177.584 0.013 0.000 1.186 130 A CA -0.704 51.341 52.037 0.014 0.000 0.828 130 A CB 0.776 19.786 19.000 0.017 0.000 1.369 130 A HN 0.175 nan 8.150 nan 0.000 0.446 131 S N -0.511 115.194 115.700 0.007 0.000 2.549 131 S HA 0.282 4.750 4.470 -0.002 0.000 0.278 131 S C 1.325 175.935 174.600 0.016 0.000 1.344 131 S CA 0.112 58.316 58.200 0.006 0.000 1.025 131 S CB 0.358 63.556 63.200 -0.003 0.000 0.851 131 S HN 1.922 nan 8.310 nan 0.000 0.530 132 A N 1.719 124.547 122.820 0.013 0.000 1.851 132 A HA -0.150 4.168 4.320 -0.002 0.000 0.216 132 A C 1.863 179.464 177.584 0.029 0.000 1.195 132 A CA 1.872 53.920 52.037 0.019 0.000 0.622 132 A CB -1.380 17.627 19.000 0.012 0.000 0.831 132 A HN 0.902 nan 8.150 nan 0.000 0.444 133 D N -0.984 119.430 120.400 0.023 0.000 2.203 133 D HA -0.166 4.473 4.640 -0.002 0.000 0.199 133 D C 2.031 178.370 176.300 0.066 0.000 0.997 133 D CA 1.961 55.981 54.000 0.034 0.000 0.863 133 D CB -0.600 40.206 40.800 0.010 0.000 0.928 133 D HN 0.571 nan 8.370 nan 0.000 0.458 134 T N -0.292 114.292 114.554 0.051 0.000 2.732 134 T HA -0.168 4.181 4.350 -0.002 0.000 0.261 134 T C 1.787 176.575 174.700 0.145 0.000 1.040 134 T CA 1.771 63.919 62.100 0.080 0.000 1.145 134 T CB -0.065 68.816 68.868 0.022 0.000 0.866 134 T HN -0.043 nan 8.240 nan 0.000 0.427 135 E N 1.901 122.157 120.200 0.093 0.000 2.068 135 E HA -0.147 4.202 4.350 -0.002 0.000 0.207 135 E C 2.229 178.881 176.600 0.088 0.000 1.032 135 E CA 2.387 58.837 56.400 0.084 0.000 0.839 135 E CB -1.206 28.525 29.700 0.051 0.000 0.758 135 E HN 0.604 nan 8.360 nan 0.000 0.457 136 A N -0.469 122.397 122.820 0.077 0.000 1.978 136 A HA -0.127 4.191 4.320 -0.002 0.000 0.220 136 A C 2.293 179.916 177.584 0.065 0.000 1.170 136 A CA 1.558 53.628 52.037 0.055 0.000 0.636 136 A CB -1.009 18.016 19.000 0.042 0.000 0.810 136 A HN 0.515 nan 8.150 nan 0.000 0.448 137 F N 0.611 120.563 119.950 0.003 0.000 2.113 137 F HA -0.098 4.429 4.527 -0.001 0.000 0.297 137 F C 2.188 178.025 175.800 0.061 0.000 1.103 137 F CA 2.121 60.124 58.000 0.005 0.000 1.248 137 F CB -0.106 38.874 39.000 -0.034 0.000 0.999 137 F HN 0.122 nan 8.300 nan 0.000 0.475 138 K N 1.447 121.900 120.400 0.089 0.000 1.978 138 K HA -0.286 4.033 4.320 -0.002 0.000 0.214 138 K C 2.267 178.839 176.600 -0.046 0.000 1.049 138 K CA 2.098 58.403 56.287 0.030 0.000 0.939 138 K CB -0.791 31.796 32.500 0.145 0.000 0.721 138 K HN 0.328 nan 8.250 nan 0.000 0.441 139 K N 0.382 120.776 120.400 -0.008 0.000 2.032 139 K HA -0.219 4.100 4.320 -0.002 0.000 0.218 139 K C 2.375 178.950 176.600 -0.042 0.000 1.054 139 K CA 2.151 58.432 56.287 -0.010 0.000 0.941 139 K CB -0.398 32.103 32.500 0.002 0.000 0.720 139 K HN 0.214 nan 8.250 nan 0.000 0.449 140 I N 0.509 121.028 120.570 -0.084 0.000 2.264 140 I HA -0.250 3.919 4.170 -0.002 0.000 0.248 140 I C 2.045 178.110 176.117 -0.087 0.000 1.111 140 I CA 1.221 62.462 61.300 -0.097 0.000 1.382 140 I CB -0.207 37.721 38.000 -0.121 0.000 1.060 140 I HN 0.289 nan 8.210 nan 0.000 0.418 141 F N 1.019 120.739 119.950 -0.384 0.000 2.259 141 F HA -0.131 4.396 4.527 -0.001 0.000 0.298 141 F C 2.304 178.078 175.800 -0.043 0.000 1.088 141 F CA 1.503 59.311 58.000 -0.320 0.000 1.358 141 F CB -0.385 38.146 39.000 -0.782 0.000 1.040 141 F HN -0.093 nan 8.300 nan 0.000 0.505 142 K N 0.475 120.753 120.400 -0.203 0.000 2.026 142 K HA -0.194 4.124 4.320 -0.002 0.000 0.208 142 K C 1.989 178.542 176.600 -0.078 0.000 1.048 142 K CA 1.998 58.176 56.287 -0.180 0.000 0.929 142 K CB -0.175 32.313 32.500 -0.020 0.000 0.713 142 K HN 0.378 nan 8.250 nan 0.000 0.439 143 E N -0.805 119.417 120.200 0.036 0.000 2.107 143 E HA -0.198 4.150 4.350 -0.002 0.000 0.191 143 E C 1.604 178.366 176.600 0.271 0.000 0.982 143 E CA 1.086 57.608 56.400 0.203 0.000 0.809 143 E CB -0.149 29.674 29.700 0.204 0.000 0.756 143 E HN 0.414 nan 8.360 nan 0.000 0.459 144 W N 1.642 122.901 121.300 -0.067 0.000 2.379 144 W HA -0.213 4.446 4.660 -0.001 0.000 0.307 144 W C 2.563 179.070 176.519 -0.020 0.000 1.200 144 W CA 2.272 59.589 57.345 -0.048 0.000 1.297 144 W CB -0.229 29.161 29.460 -0.116 0.000 1.140 144 W HN 0.031 nan 8.180 nan 0.000 0.507 145 S N -0.491 115.095 115.700 -0.189 0.000 2.387 145 S HA -0.162 4.307 4.470 -0.002 0.000 0.226 145 S C 1.699 176.246 174.600 -0.087 0.000 1.026 145 S CA 1.184 59.138 58.200 -0.411 0.000 0.972 145 S CB -0.628 62.027 63.200 -0.908 0.000 0.814 145 S HN 0.203 nan 8.310 nan 0.000 0.477 146 E N 1.309 121.492 120.200 -0.028 0.000 2.038 146 E HA -0.089 4.260 4.350 -0.002 0.000 0.195 146 E C 1.653 178.341 176.600 0.146 0.000 1.000 146 E CA 1.127 57.581 56.400 0.089 0.000 0.803 146 E CB -0.632 29.158 29.700 0.150 0.000 0.750 146 E HN 0.645 nan 8.360 nan 0.000 0.448 147 F N 1.766 121.698 119.950 -0.030 0.000 2.102 147 F HA -0.180 4.346 4.527 -0.003 0.000 0.298 147 F C 2.134 177.842 175.800 -0.153 0.000 1.105 147 F CA 1.631 59.498 58.000 -0.222 0.000 1.239 147 F CB -0.043 38.753 39.000 -0.339 0.000 0.991 147 F HN -0.086 nan 8.300 nan 0.000 0.474 148 K N 0.309 120.775 120.400 0.109 0.000 2.063 148 K HA -0.175 4.143 4.320 -0.002 0.000 0.208 148 K C 2.126 178.653 176.600 -0.122 0.000 1.048 148 K CA 2.036 58.286 56.287 -0.062 0.000 0.928 148 K CB -0.397 31.989 32.500 -0.189 0.000 0.713 148 K HN 0.376 nan 8.250 nan 0.000 0.442 149 I N 0.567 121.111 120.570 -0.042 0.000 2.233 149 I HA -0.224 3.945 4.170 -0.002 0.000 0.243 149 I C 2.421 178.478 176.117 -0.100 0.000 1.093 149 I CA 1.038 62.297 61.300 -0.069 0.000 1.380 149 I CB -0.080 37.928 38.000 0.012 0.000 1.067 149 I HN 0.107 nan 8.210 nan 0.000 0.413 150 E N 1.212 121.379 120.200 -0.055 0.000 2.153 150 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 150 E C 2.191 178.680 176.600 -0.186 0.000 0.988 150 E CA 1.228 57.620 56.400 -0.013 0.000 0.811 150 E CB -0.149 29.660 29.700 0.182 0.000 0.746 150 E HN 0.243 nan 8.360 nan 0.000 0.466 151 R N -0.190 120.093 120.500 -0.362 0.000 2.092 151 R HA -0.052 4.287 4.340 -0.002 0.000 0.231 151 R C 2.141 178.164 176.300 -0.463 0.000 1.119 151 R CA 1.470 57.152 56.100 -0.697 0.000 0.970 151 R CB -0.279 29.568 30.300 -0.755 0.000 0.864 151 R HN 0.260 nan 8.270 nan 0.000 0.440 152 I N 0.629 121.019 120.570 -0.299 0.000 2.315 152 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 152 I C 2.483 178.481 176.117 -0.198 0.000 1.117 152 I CA 0.960 62.127 61.300 -0.222 0.000 1.404 152 I CB -0.214 37.680 38.000 -0.178 0.000 1.071 152 I HN 0.233 nan 8.210 nan 0.000 0.419 153 Q N 0.748 120.439 119.800 -0.181 0.000 2.096 153 Q HA -0.157 4.182 4.340 -0.002 0.000 0.204 153 Q C 2.121 178.026 176.000 -0.158 0.000 0.982 153 Q CA 1.959 57.680 55.803 -0.138 0.000 0.850 153 Q CB -0.353 28.328 28.738 -0.095 0.000 0.901 153 Q HN 0.363 nan 8.270 nan 0.000 0.422 154 V N -0.079 119.692 119.914 -0.238 0.000 2.453 154 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 154 V C 2.427 178.380 176.094 -0.235 0.000 1.048 154 V CA 1.988 64.131 62.300 -0.263 0.000 1.049 154 V CB -1.037 30.509 31.823 -0.462 0.000 0.672 154 V HN 0.664 nan 8.190 nan 0.000 0.457 155 T N -0.543 113.858 114.554 -0.255 0.000 2.777 155 T HA -0.175 4.174 4.350 -0.002 0.000 0.266 155 T C 1.900 176.521 174.700 -0.132 0.000 1.040 155 T CA 1.735 63.718 62.100 -0.195 0.000 1.141 155 T CB -0.302 68.451 68.868 -0.192 0.000 0.868 155 T HN 0.257 nan 8.240 nan 0.000 0.444 156 I N 1.908 122.405 120.570 -0.122 0.000 2.315 156 I HA -0.034 4.135 4.170 -0.002 0.000 0.248 156 I C 1.767 177.837 176.117 -0.078 0.000 1.117 156 I CA 1.373 62.620 61.300 -0.089 0.000 1.404 156 I CB -0.660 37.290 38.000 -0.084 0.000 1.071 156 I HN 0.178 nan 8.210 nan 0.000 0.419 157 D N 0.425 120.772 120.400 -0.087 0.000 2.103 157 D HA -0.221 4.418 4.640 -0.002 0.000 0.190 157 D C 2.313 178.573 176.300 -0.066 0.000 0.997 157 D CA 1.729 55.686 54.000 -0.072 0.000 0.833 157 D CB -0.511 40.244 40.800 -0.076 0.000 0.961 157 D HN 0.338 nan 8.370 nan 0.000 0.447 158 L N 0.131 121.306 121.223 -0.081 0.000 2.043 158 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 158 L C 2.416 179.252 176.870 -0.057 0.000 1.075 158 L CA 0.806 55.603 54.840 -0.070 0.000 0.752 158 L CB -0.341 41.666 42.059 -0.087 0.000 0.891 158 L HN 0.098 nan 8.230 nan 0.000 0.432 159 L N -0.605 120.582 121.223 -0.059 0.000 2.465 159 L HA -0.095 4.244 4.340 -0.002 0.000 0.224 159 L C 1.438 178.285 176.870 -0.039 0.000 1.145 159 L CA 0.455 55.267 54.840 -0.047 0.000 0.834 159 L CB -0.369 41.663 42.059 -0.044 0.000 0.944 159 L HN 0.351 nan 8.230 nan 0.000 0.451 160 N N 0.312 118.988 118.700 -0.040 0.000 2.268 160 N HA 0.068 4.806 4.740 -0.002 0.000 0.204 160 N C 1.201 176.692 175.510 -0.030 0.000 1.124 160 N CA 0.798 53.829 53.050 -0.032 0.000 0.838 160 N CB 0.908 39.376 38.487 -0.032 0.000 0.994 160 N HN 0.334 nan 8.380 nan 0.000 0.489 161 G N 1.445 110.225 108.800 -0.033 0.000 2.179 161 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.257 161 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.257 161 G C -0.070 174.813 174.900 -0.028 0.000 1.010 161 G CA 0.356 45.438 45.100 -0.029 0.000 0.736 161 G HN 0.307 nan 8.290 nan 0.000 0.513 162 K N -0.408 119.973 120.400 -0.032 0.000 2.183 162 K HA 0.547 4.865 4.320 -0.002 0.000 0.274 162 K C 0.800 177.380 176.600 -0.032 0.000 1.009 162 K CA -0.715 55.554 56.287 -0.030 0.000 0.888 162 K CB 1.167 33.649 32.500 -0.031 0.000 1.078 162 K HN -0.066 nan 8.250 nan 0.000 0.459 163 K N 1.582 121.968 120.400 -0.024 0.000 2.450 163 K HA 0.025 4.343 4.320 -0.002 0.000 0.206 163 K C 0.238 176.831 176.600 -0.011 0.000 1.148 163 K CA 0.343 56.617 56.287 -0.021 0.000 1.014 163 K CB 0.595 33.086 32.500 -0.016 0.000 0.966 163 K HN 0.563 nan 8.250 nan 0.000 0.566 164 D N 1.172 121.566 120.400 -0.011 0.000 2.133 164 D HA -0.168 4.471 4.640 -0.002 0.000 0.192 164 D C 1.763 178.067 176.300 0.006 0.000 1.001 164 D CA 2.083 56.081 54.000 -0.003 0.000 0.844 164 D CB -0.125 40.671 40.800 -0.007 0.000 0.944 164 D HN 0.209 nan 8.370 nan 0.000 0.447 165 S N -0.016 115.684 115.700 0.001 0.000 2.428 165 S HA -0.098 4.371 4.470 -0.002 0.000 0.230 165 S C 1.792 176.426 174.600 0.056 0.000 1.014 165 S CA 0.651 58.863 58.200 0.021 0.000 0.957 165 S CB -0.021 63.176 63.200 -0.005 0.000 0.784 165 S HN -0.003 nan 8.310 nan 0.000 0.499 166 E N 2.201 122.411 120.200 0.015 0.000 2.153 166 E HA 0.019 4.368 4.350 -0.002 0.000 0.194 166 E C 2.102 178.764 176.600 0.103 0.000 0.988 166 E CA 1.287 57.713 56.400 0.044 0.000 0.811 166 E CB -0.625 29.069 29.700 -0.010 0.000 0.746 166 E HN 0.619 nan 8.360 nan 0.000 0.466 167 A N 0.125 122.980 122.820 0.059 0.000 1.897 167 A HA -0.092 4.227 4.320 -0.002 0.000 0.215 167 A C 2.555 180.168 177.584 0.048 0.000 1.181 167 A CA 1.400 53.465 52.037 0.045 0.000 0.620 167 A CB -0.571 18.441 19.000 0.020 0.000 0.821 167 A HN 0.158 nan 8.150 nan 0.000 0.443 168 V N -1.162 118.783 119.914 0.051 0.000 2.343 168 V HA -0.230 3.889 4.120 -0.002 0.000 0.247 168 V C 2.256 178.377 176.094 0.046 0.000 1.051 168 V CA 2.035 64.352 62.300 0.028 0.000 1.036 168 V CB -1.040 30.798 31.823 0.025 0.000 0.654 168 V HN 0.570 nan 8.190 nan 0.000 0.451 169 F N 1.118 121.055 119.950 -0.021 0.000 2.046 169 F HA -0.204 4.321 4.527 -0.005 0.000 0.297 169 F C 2.491 178.322 175.800 0.052 0.000 1.123 169 F CA 2.018 60.038 58.000 0.033 0.000 1.199 169 F CB -0.267 38.732 39.000 -0.001 0.000 0.972 169 F HN -0.032 nan 8.300 nan 0.000 0.474 170 K N 0.012 120.518 120.400 0.177 0.000 2.103 170 K HA -0.209 4.109 4.320 -0.002 0.000 0.207 170 K C 2.096 178.677 176.600 -0.032 0.000 1.048 170 K CA 1.716 58.049 56.287 0.077 0.000 0.930 170 K CB -0.178 32.378 32.500 0.094 0.000 0.716 170 K HN 0.293 nan 8.250 nan 0.000 0.444 171 K N -0.143 120.226 120.400 -0.052 0.000 2.001 171 K HA -0.133 4.185 4.320 -0.002 0.000 0.208 171 K C 2.367 178.853 176.600 -0.189 0.000 1.048 171 K CA 1.847 58.080 56.287 -0.090 0.000 0.932 171 K CB -0.305 32.152 32.500 -0.072 0.000 0.715 171 K HN 0.169 nan 8.250 nan 0.000 0.437 172 T N -0.697 113.670 114.554 -0.312 0.000 2.904 172 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 172 T C 0.236 174.410 174.700 -0.877 0.000 1.059 172 T CA 0.795 62.545 62.100 -0.584 0.000 1.137 172 T CB -0.026 68.449 68.868 -0.655 0.000 0.879 172 T HN 0.106 nan 8.240 nan 0.000 0.467 173 Y N 1.437 121.460 120.300 -0.462 0.000 2.919 173 Y HA 0.420 4.970 4.550 -0.001 0.000 0.341 173 Y C -1.917 173.844 175.900 -0.233 0.000 1.045 173 Y CA -2.957 54.853 58.100 -0.484 0.000 1.218 173 Y CB 1.401 39.398 38.460 -0.772 0.000 1.137 173 Y HN 0.123 nan 8.280 nan 0.000 0.577 174 P HA -0.151 nan 4.420 nan 0.000 0.218 174 P C -0.415 176.924 177.300 0.066 0.000 1.148 174 P CA 1.409 64.517 63.100 0.014 0.000 0.822 174 P CB 0.233 31.940 31.700 0.011 0.000 0.784 175 N N -1.274 117.491 118.700 0.107 0.000 2.841 175 N HA 0.188 4.927 4.740 -0.002 0.000 0.257 175 N C 0.492 176.118 175.510 0.193 0.000 1.396 175 N CA -0.526 52.604 53.050 0.134 0.000 0.823 175 N CB 0.259 38.819 38.487 0.122 0.000 1.162 175 N HN -0.105 nan 8.380 nan 0.000 0.503 176 Q N 0.423 120.344 119.800 0.201 0.000 2.170 176 Q HA 0.026 4.365 4.340 -0.002 0.000 0.203 176 Q C 1.095 177.245 176.000 0.251 0.000 0.976 176 Q CA 1.341 57.313 55.803 0.283 0.000 0.858 176 Q CB 0.020 28.966 28.738 0.348 0.000 0.907 176 Q HN 0.670 nan 8.270 nan 0.000 0.433 177 I N -0.195 120.485 120.570 0.182 0.000 2.406 177 I HA -0.187 3.982 4.170 -0.002 0.000 0.249 177 I C 1.671 177.848 176.117 0.100 0.000 1.122 177 I CA 0.381 61.762 61.300 0.136 0.000 1.431 177 I CB -0.068 37.996 38.000 0.107 0.000 1.087 177 I HN 0.207 nan 8.210 nan 0.000 0.424 178 I N 0.495 121.129 120.570 0.106 0.000 2.233 178 I HA -0.263 3.906 4.170 -0.002 0.000 0.243 178 I C 2.503 178.653 176.117 0.055 0.000 1.093 178 I CA 1.585 62.926 61.300 0.069 0.000 1.380 178 I CB -1.444 36.596 38.000 0.067 0.000 1.067 178 I HN 0.148 nan 8.210 nan 0.000 0.413 179 F N 2.010 121.931 119.950 -0.048 0.000 2.087 179 F HA -0.320 4.206 4.527 -0.001 0.000 0.299 179 F C 2.694 178.317 175.800 -0.294 0.000 1.100 179 F CA 2.207 60.126 58.000 -0.135 0.000 1.226 179 F CB -0.109 38.826 39.000 -0.108 0.000 0.983 179 F HN -0.024 nan 8.300 nan 0.000 0.479 180 K N 0.648 120.999 120.400 -0.080 0.000 1.973 180 K HA -0.264 4.055 4.320 -0.002 0.000 0.212 180 K C 2.344 178.903 176.600 -0.069 0.000 1.047 180 K CA 1.777 57.954 56.287 -0.182 0.000 0.937 180 K CB -0.504 31.973 32.500 -0.040 0.000 0.721 180 K HN 0.186 nan 8.250 nan 0.000 0.440 181 K N 0.534 120.924 120.400 -0.015 0.000 2.049 181 K HA -0.215 4.104 4.320 -0.002 0.000 0.219 181 K C 2.027 178.596 176.600 -0.052 0.000 1.056 181 K CA 2.287 58.570 56.287 -0.008 0.000 0.946 181 K CB -0.282 32.220 32.500 0.003 0.000 0.723 181 K HN 0.062 nan 8.250 nan 0.000 0.453 182 V N 1.106 120.957 119.914 -0.105 0.000 2.244 182 V HA -0.209 3.910 4.120 -0.002 0.000 0.244 182 V C 2.498 178.476 176.094 -0.194 0.000 1.042 182 V CA 1.772 63.985 62.300 -0.145 0.000 1.006 182 V CB -0.524 31.203 31.823 -0.161 0.000 0.641 182 V HN 0.313 nan 8.190 nan 0.000 0.446 183 R N 0.582 120.890 120.500 -0.321 0.000 2.159 183 R HA -0.119 4.220 4.340 -0.002 0.000 0.237 183 R C 2.499 178.744 176.300 -0.092 0.000 1.131 183 R CA 1.768 57.708 56.100 -0.268 0.000 0.982 183 R CB -1.553 28.530 30.300 -0.360 0.000 0.868 183 R HN 0.733 nan 8.270 nan 0.000 0.453 184 T N -0.988 113.558 114.554 -0.014 0.000 2.978 184 T HA -0.013 4.336 4.350 -0.002 0.000 0.262 184 T C 1.558 176.201 174.700 -0.096 0.000 1.063 184 T CA 0.784 62.867 62.100 -0.029 0.000 1.140 184 T CB -0.036 68.931 68.868 0.165 0.000 0.886 184 T HN 0.020 nan 8.240 nan 0.000 0.470 185 N N 1.758 120.417 118.700 -0.068 0.000 2.084 185 N HA -0.011 4.728 4.740 -0.002 0.000 0.190 185 N C 1.846 177.309 175.510 -0.078 0.000 1.030 185 N CA 1.302 54.314 53.050 -0.064 0.000 0.849 185 N CB -0.240 38.217 38.487 -0.051 0.000 1.012 185 N HN 0.581 nan 8.380 nan 0.000 0.423 186 K N 0.483 120.827 120.400 -0.093 0.000 2.288 186 K HA 0.039 4.358 4.320 -0.002 0.000 0.201 186 K C 1.929 178.469 176.600 -0.099 0.000 1.048 186 K CA 0.192 56.428 56.287 -0.086 0.000 0.956 186 K CB 0.112 32.556 32.500 -0.092 0.000 0.746 186 K HN 0.165 nan 8.250 nan 0.000 0.461 187 L N 0.855 121.982 121.223 -0.161 0.000 2.072 187 L HA -0.203 4.135 4.340 -0.002 0.000 0.205 187 L C 2.536 179.335 176.870 -0.117 0.000 1.079 187 L CA 1.341 56.058 54.840 -0.206 0.000 0.752 187 L CB -0.114 41.657 42.059 -0.481 0.000 0.906 187 L HN 0.189 nan 8.230 nan 0.000 0.436 188 Q N -0.027 119.700 119.800 -0.122 0.000 2.045 188 Q HA -0.238 4.101 4.340 -0.002 0.000 0.206 188 Q C 2.128 178.109 176.000 -0.032 0.000 0.991 188 Q CA 3.080 58.842 55.803 -0.068 0.000 0.851 188 Q CB -0.580 28.118 28.738 -0.066 0.000 0.911 188 Q HN 0.646 nan 8.270 nan 0.000 0.418 189 T N -2.224 112.310 114.554 -0.034 0.000 2.777 189 T HA -0.035 4.314 4.350 -0.002 0.000 0.266 189 T C 1.857 176.560 174.700 0.005 0.000 1.040 189 T CA 1.582 63.671 62.100 -0.018 0.000 1.141 189 T CB -0.662 68.193 68.868 -0.022 0.000 0.868 189 T HN 0.310 nan 8.240 nan 0.000 0.444 190 A N 1.609 124.445 122.820 0.026 0.000 1.940 190 A HA 0.092 4.411 4.320 -0.002 0.000 0.219 190 A C 2.478 180.125 177.584 0.105 0.000 1.176 190 A CA 1.610 53.701 52.037 0.090 0.000 0.631 190 A CB -0.999 18.094 19.000 0.155 0.000 0.814 190 A HN 0.575 nan 8.150 nan 0.000 0.446 191 L N -0.540 120.743 121.223 0.100 0.000 1.976 191 L HA -0.243 4.096 4.340 -0.002 0.000 0.209 191 L C 2.488 179.349 176.870 -0.015 0.000 1.071 191 L CA 1.514 56.373 54.840 0.033 0.000 0.746 191 L CB -0.732 41.361 42.059 0.056 0.000 0.890 191 L HN 0.347 nan 8.230 nan 0.000 0.432 192 N N 0.353 119.049 118.700 -0.006 0.000 2.049 192 N HA -0.234 4.504 4.740 -0.002 0.000 0.198 192 N C 1.566 177.062 175.510 -0.023 0.000 1.030 192 N CA 1.710 54.750 53.050 -0.016 0.000 0.870 192 N CB -0.693 37.784 38.487 -0.016 0.000 1.045 192 N HN 0.293 nan 8.380 nan 0.000 0.434 193 N N 0.477 119.168 118.700 -0.015 0.000 2.289 193 N HA -0.059 4.680 4.740 -0.002 0.000 0.184 193 N C 1.250 176.739 175.510 -0.035 0.000 1.016 193 N CA 0.385 53.424 53.050 -0.018 0.000 0.872 193 N CB -0.207 38.278 38.487 -0.004 0.000 0.973 193 N HN 0.323 nan 8.380 nan 0.000 0.433 194 L N 0.579 121.769 121.223 -0.055 0.000 2.627 194 L HA 0.119 4.458 4.340 -0.002 0.000 0.232 194 L C -0.005 176.804 176.870 -0.101 0.000 1.150 194 L CA 0.084 54.863 54.840 -0.101 0.000 0.917 194 L CB -0.189 41.756 42.059 -0.191 0.000 1.104 194 L HN 0.077 nan 8.230 nan 0.000 0.445 195 K N -0.805 119.553 120.400 -0.069 0.000 3.035 195 K HA -0.165 4.154 4.320 -0.002 0.000 0.262 195 K C -0.410 176.150 176.600 -0.066 0.000 1.024 195 K CA 0.156 56.408 56.287 -0.058 0.000 0.748 195 K CB -1.926 30.543 32.500 -0.051 0.000 1.247 195 K HN 0.076 nan 8.250 nan 0.000 0.482 196 V N 0.760 120.628 119.914 -0.076 0.000 2.333 196 V HA 0.301 4.420 4.120 -0.002 0.000 0.274 196 V C 1.262 177.353 176.094 -0.006 0.000 1.028 196 V CA -0.158 62.103 62.300 -0.065 0.000 0.851 196 V CB 1.509 33.259 31.823 -0.122 0.000 1.000 196 V HN 0.389 nan 8.190 nan 0.000 0.456 197 G N 4.443 113.249 108.800 0.010 0.000 3.101 197 G HA2 0.227 4.185 3.960 -0.002 0.000 0.272 197 G HA3 0.227 4.185 3.960 -0.002 0.000 0.272 197 G C -0.565 174.381 174.900 0.077 0.000 0.801 197 G CA 0.001 45.114 45.100 0.021 0.000 1.978 197 G HN 0.666 nan 8.290 nan 0.000 0.591 198 Y N 0.666 120.935 120.300 -0.052 0.000 2.331 198 Y HA 0.415 4.964 4.550 -0.002 0.000 0.334 198 Y C -0.069 175.809 175.900 -0.038 0.000 0.960 198 Y CA -1.056 57.018 58.100 -0.042 0.000 1.130 198 Y CB 1.592 40.022 38.460 -0.051 0.000 1.164 198 Y HN 0.251 nan 8.280 nan 0.000 0.458 199 E N 7.145 127.007 120.200 -0.563 0.000 2.081 199 E HA 0.236 4.585 4.350 -0.002 0.000 0.281 199 E C -0.909 175.322 176.600 -0.616 0.000 0.986 199 E CA -0.507 55.639 56.400 -0.422 0.000 0.796 199 E CB 0.766 30.299 29.700 -0.278 0.000 1.085 199 E HN 0.770 nan 8.360 nan 0.000 0.398 200 L N 4.702 125.745 121.223 -0.301 0.000 2.485 200 L HA -0.055 4.284 4.340 -0.002 0.000 0.275 200 L C 1.983 178.820 176.870 -0.056 0.000 1.207 200 L CA -0.054 54.717 54.840 -0.114 0.000 0.855 200 L CB 0.397 42.452 42.059 -0.007 0.000 1.114 200 L HN 0.629 nan 8.230 nan 0.000 0.485 201 L N 1.042 122.303 121.223 0.064 0.000 2.079 201 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 201 L C 1.141 178.061 176.870 0.083 0.000 1.081 201 L CA 1.174 56.059 54.840 0.075 0.000 0.752 201 L CB -0.259 41.892 42.059 0.153 0.000 0.896 201 L HN 0.741 nan 8.230 nan 0.000 0.433 202 D N 0.000 120.482 120.400 0.136 0.000 6.856 202 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 202 D CA 0.000 54.071 54.000 0.119 0.000 0.868 202 D CB 0.000 40.911 40.800 0.185 0.000 0.688 202 D HN 0.000 nan 8.370 nan 0.000 0.683