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 2v9q_1_A DATA FIRST_RESID 61 DATA SEQUENCE LRQEDFPPRI VEHPSDLIVS KGEPATLNcK AEGRPTPTIE WYKGGERVET DATA SEQUENCE DKDDPRSHRM LLPSGSLFFL RIVHGRKSRP DEGVYVcVAR NYLGEAVSHD DATA SEQUENCE ASLEVAILRD DFRQNPSDVM VAVGEPAVME cQPPRGHPEP TISWKKDGSP DATA SEQUENCE LDDKDERITI RGGKLMITYT RKSDAGKYVc VGTNMVGERE SEVAELTVLE DATA SEQUENCE RPSFVKAA 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 61 L HA 0.000 nan 4.340 nan 0.000 0.249 61 L C 0.000 176.877 176.870 0.012 0.000 1.165 61 L CA 0.000 54.845 54.840 0.009 0.000 0.813 61 L CB 0.000 42.065 42.059 0.009 0.000 0.961 62 R N 0.728 121.238 120.500 0.017 0.000 3.145 62 R HA 0.747 5.094 4.340 0.012 0.000 0.253 62 R C -1.041 175.277 176.300 0.031 0.000 1.289 62 R CA -0.827 55.286 56.100 0.022 0.000 1.030 62 R CB 0.653 30.966 30.300 0.022 0.000 1.387 62 R HN 0.391 nan 8.270 nan 0.000 0.466 63 Q N 0.193 120.016 119.800 0.038 0.000 2.496 63 Q HA 0.514 4.861 4.340 0.012 0.000 0.286 63 Q C -0.857 175.186 176.000 0.071 0.000 1.103 63 Q CA -0.692 55.142 55.803 0.052 0.000 0.813 63 Q CB 2.638 31.402 28.738 0.043 0.000 1.444 63 Q HN 0.581 nan 8.270 nan 0.000 0.443 64 E N 0.205 120.467 120.200 0.104 0.000 2.421 64 E HA 0.554 4.912 4.350 0.012 0.000 0.265 64 E C -1.284 175.404 176.600 0.148 0.000 0.990 64 E CA -0.711 55.773 56.400 0.140 0.000 0.874 64 E CB 1.333 31.148 29.700 0.190 0.000 1.646 64 E HN 0.334 nan 8.360 nan 0.000 0.451 65 D N -0.322 120.190 120.400 0.185 0.000 2.927 65 D HA 0.530 5.177 4.640 0.012 0.000 0.219 65 D C -1.696 174.705 176.300 0.168 0.000 1.248 65 D CA -0.302 53.747 54.000 0.083 0.000 0.861 65 D CB 1.438 42.275 40.800 0.061 0.000 1.677 65 D HN 0.390 nan 8.370 nan 0.000 0.511 66 F N -0.036 119.870 119.950 -0.073 0.000 2.678 66 F HA 0.690 5.224 4.527 0.012 0.000 0.308 66 F C -2.911 172.816 175.800 -0.122 0.000 1.118 66 F CA -2.073 55.873 58.000 -0.090 0.000 0.959 66 F CB 0.906 39.873 39.000 -0.056 0.000 1.305 66 F HN -0.053 nan 8.300 nan 0.000 0.443 67 P HA 0.215 nan 4.420 nan 0.000 0.269 67 P C -2.723 174.603 177.300 0.042 0.000 1.209 67 P CA -0.949 62.134 63.100 -0.028 0.000 0.776 67 P CB 0.249 31.946 31.700 -0.004 0.000 0.876 68 P HA 0.132 nan 4.420 nan 0.000 0.265 68 P C -0.031 177.281 177.300 0.021 0.000 1.187 68 P CA 0.649 63.734 63.100 -0.023 0.000 0.766 68 P CB 0.436 32.099 31.700 -0.061 0.000 0.820 69 R N 2.891 123.411 120.500 0.033 0.000 2.515 69 R HA 0.432 4.780 4.340 0.012 0.000 0.291 69 R C -0.670 175.607 176.300 -0.038 0.000 1.046 69 R CA -0.814 55.297 56.100 0.019 0.000 0.914 69 R CB 1.456 31.797 30.300 0.069 0.000 1.191 69 R HN 0.458 nan 8.270 nan 0.000 0.435 70 I N 3.489 123.996 120.570 -0.104 0.000 2.325 70 I HA 0.081 4.259 4.170 0.012 0.000 0.291 70 I C 1.355 177.356 176.117 -0.194 0.000 1.019 70 I CA -0.199 60.970 61.300 -0.219 0.000 1.302 70 I CB 1.627 39.361 38.000 -0.444 0.000 1.401 70 I HN 0.393 nan 8.210 nan 0.000 0.485 71 V N 4.315 124.148 119.914 -0.136 0.000 2.500 71 V HA 0.040 4.167 4.120 0.012 0.000 0.243 71 V C 0.870 176.928 176.094 -0.060 0.000 1.039 71 V CA 1.042 63.303 62.300 -0.065 0.000 1.053 71 V CB -0.273 31.536 31.823 -0.023 0.000 0.695 71 V HN 0.700 nan 8.190 nan 0.000 0.463 72 E N -0.651 119.485 120.200 -0.107 0.000 2.191 72 E HA 0.367 4.724 4.350 0.012 0.000 0.263 72 E C -1.229 175.299 176.600 -0.120 0.000 0.881 72 E CA -0.502 55.875 56.400 -0.039 0.000 0.757 72 E CB 1.232 30.941 29.700 0.014 0.000 1.147 72 E HN 0.525 nan 8.360 nan 0.000 0.414 73 H N 2.755 121.829 119.070 0.005 0.000 2.483 73 H HA 0.299 4.862 4.556 0.012 0.000 0.338 73 H C -1.954 173.429 175.328 0.093 0.000 1.152 73 H CA -1.449 54.601 56.048 0.003 0.000 1.264 73 H CB 0.788 30.522 29.762 -0.046 0.000 1.510 73 H HN 0.334 nan 8.280 nan 0.000 0.530 74 P HA 0.068 nan 4.420 nan 0.000 0.271 74 P C -0.873 176.570 177.300 0.237 0.000 1.218 74 P CA -0.325 62.945 63.100 0.284 0.000 0.780 74 P CB 0.958 32.901 31.700 0.404 0.000 0.901 75 S N 1.053 116.863 115.700 0.184 0.000 2.501 75 S HA 0.258 4.735 4.470 0.012 0.000 0.301 75 S C -0.469 174.203 174.600 0.119 0.000 1.096 75 S CA -0.688 57.596 58.200 0.141 0.000 1.063 75 S CB 0.634 63.899 63.200 0.108 0.000 1.042 75 S HN 0.379 nan 8.310 nan 0.000 0.494 76 D N 1.357 121.821 120.400 0.106 0.000 2.601 76 D HA 0.208 4.856 4.640 0.012 0.000 0.229 76 D C -0.546 175.787 176.300 0.055 0.000 1.140 76 D CA 0.548 54.599 54.000 0.086 0.000 0.862 76 D CB 0.175 41.017 40.800 0.070 0.000 1.192 76 D HN 0.261 nan 8.370 nan 0.000 0.480 77 L N 2.888 124.133 121.223 0.036 0.000 2.431 77 L HA 0.502 4.849 4.340 0.012 0.000 0.266 77 L C -1.287 175.571 176.870 -0.021 0.000 0.978 77 L CA -0.477 54.361 54.840 -0.003 0.000 0.822 77 L CB 1.739 43.776 42.059 -0.035 0.000 1.310 77 L HN 0.333 nan 8.230 nan 0.000 0.409 78 I N 5.571 126.123 120.570 -0.031 0.000 2.382 78 I HA 0.597 4.775 4.170 0.012 0.000 0.286 78 I C -0.975 175.101 176.117 -0.069 0.000 1.002 78 I CA -0.756 60.517 61.300 -0.045 0.000 1.135 78 I CB 1.677 39.654 38.000 -0.037 0.000 1.288 78 I HN 0.294 nan 8.210 nan 0.000 0.448 79 V N 3.276 123.130 119.914 -0.100 0.000 2.876 79 V HA 0.498 4.626 4.120 0.012 0.000 0.312 79 V C -0.019 176.001 176.094 -0.124 0.000 1.085 79 V CA -0.815 61.416 62.300 -0.115 0.000 0.945 79 V CB 1.935 33.658 31.823 -0.166 0.000 1.017 79 V HN 0.744 nan 8.190 nan 0.000 0.428 80 S N 1.634 117.272 115.700 -0.102 0.000 2.586 80 S HA 0.420 4.897 4.470 0.012 0.000 0.274 80 S C -0.096 174.442 174.600 -0.102 0.000 1.281 80 S CA -0.797 57.343 58.200 -0.099 0.000 1.035 80 S CB 0.972 64.130 63.200 -0.069 0.000 0.962 80 S HN 0.861 nan 8.310 nan 0.000 0.512 81 K N 0.546 120.887 120.400 -0.098 0.000 2.569 81 K HA 0.116 4.443 4.320 0.012 0.000 0.280 81 K C 1.324 177.898 176.600 -0.044 0.000 0.984 81 K CA 1.199 57.452 56.287 -0.058 0.000 1.064 81 K CB -0.579 31.918 32.500 -0.005 0.000 0.866 81 K HN 1.070 nan 8.250 nan 0.000 0.492 82 G N 2.523 111.298 108.800 -0.041 0.000 2.253 82 G HA2 -0.231 3.737 3.960 0.012 0.000 0.251 82 G HA3 -0.231 3.737 3.960 0.012 0.000 0.251 82 G C -0.209 174.669 174.900 -0.037 0.000 0.998 82 G CA 0.261 45.341 45.100 -0.034 0.000 0.621 82 G HN 0.698 nan 8.290 nan 0.000 0.524 83 E N 2.171 122.339 120.200 -0.053 0.000 2.373 83 E HA 0.353 4.711 4.350 0.012 0.000 0.263 83 E C -2.162 174.393 176.600 -0.076 0.000 1.073 83 E CA -1.369 55.000 56.400 -0.051 0.000 0.894 83 E CB 1.089 30.753 29.700 -0.059 0.000 1.008 83 E HN 0.323 nan 8.360 nan 0.000 0.420 84 P HA 0.234 nan 4.420 nan 0.000 0.274 84 P C -1.260 175.954 177.300 -0.142 0.000 1.237 84 P CA -0.268 62.749 63.100 -0.138 0.000 0.793 84 P CB 0.939 32.642 31.700 0.005 0.000 0.977 85 A N 1.174 123.850 122.820 -0.240 0.000 2.520 85 A HA 0.668 4.996 4.320 0.012 0.000 0.298 85 A C -0.843 176.762 177.584 0.035 0.000 1.051 85 A CA -0.420 51.542 52.037 -0.124 0.000 0.690 85 A CB 1.121 19.934 19.000 -0.311 0.000 1.281 85 A HN 0.416 nan 8.150 nan 0.000 0.402 86 T N 2.159 116.791 114.554 0.131 0.000 2.824 86 T HA 0.603 4.960 4.350 0.012 0.000 0.282 86 T C -0.684 174.064 174.700 0.079 0.000 0.993 86 T CA -0.245 61.976 62.100 0.201 0.000 0.967 86 T CB 0.871 69.885 68.868 0.243 0.000 0.960 86 T HN 0.458 nan 8.240 nan 0.000 0.441 87 L N 3.931 125.152 121.223 -0.004 0.000 2.318 87 L HA 0.417 4.765 4.340 0.012 0.000 0.277 87 L C 0.067 177.014 176.870 0.128 0.000 1.008 87 L CA -1.013 53.820 54.840 -0.012 0.000 0.846 87 L CB 0.860 42.781 42.059 -0.231 0.000 1.220 87 L HN 0.536 nan 8.230 nan 0.000 0.423 88 N N 2.294 121.115 118.700 0.202 0.000 2.508 88 N HA 0.322 5.070 4.740 0.012 0.000 0.264 88 N C -0.541 175.158 175.510 0.316 0.000 1.216 88 N CA -0.078 53.107 53.050 0.225 0.000 0.943 88 N CB 1.849 40.422 38.487 0.145 0.000 1.113 88 N HN 0.602 nan 8.380 nan 0.000 0.447 89 c N 2.041 120.791 118.600 0.250 0.000 3.135 89 c HA 0.354 4.932 4.570 0.012 0.000 0.428 89 c C -1.753 172.359 174.090 0.035 0.000 0.972 89 c CA -0.931 55.462 56.329 0.107 0.000 1.218 89 c CB 0.199 42.718 42.510 0.016 0.000 1.595 89 c HN 0.861 nan 8.230 nan 0.000 0.576 90 K N 4.831 125.209 120.400 -0.037 0.000 2.427 90 K HA 0.892 5.219 4.320 0.012 0.000 0.252 90 K C -0.626 175.926 176.600 -0.080 0.000 0.931 90 K CA -0.280 55.984 56.287 -0.037 0.000 0.793 90 K CB 2.137 34.633 32.500 -0.007 0.000 1.211 90 K HN 1.066 nan 8.250 nan 0.000 0.426 91 A N 2.468 125.250 122.820 -0.063 0.000 2.346 91 A HA 0.642 4.969 4.320 0.012 0.000 0.313 91 A C -1.158 176.415 177.584 -0.019 0.000 1.140 91 A CA -0.763 51.235 52.037 -0.065 0.000 0.826 91 A CB 1.156 20.106 19.000 -0.084 0.000 1.332 91 A HN 0.827 nan 8.150 nan 0.000 0.457 92 E N -0.727 119.480 120.200 0.012 0.000 2.292 92 E HA 0.600 4.958 4.350 0.012 0.000 0.272 92 E C -0.423 176.229 176.600 0.087 0.000 0.881 92 E CA -0.655 55.798 56.400 0.088 0.000 0.754 92 E CB 2.469 32.269 29.700 0.167 0.000 1.201 92 E HN 1.164 nan 8.360 nan 0.000 0.425 93 G N 1.553 110.292 108.800 -0.102 0.000 2.368 93 G HA2 0.367 4.335 3.960 0.012 0.000 0.293 93 G HA3 0.367 4.335 3.960 0.012 0.000 0.293 93 G C -1.527 172.905 174.900 -0.780 0.000 1.467 93 G CA -0.893 43.862 45.100 -0.574 0.000 0.804 93 G HN 0.274 nan 8.290 nan 0.000 0.535 94 R N 1.210 121.134 120.500 -0.960 0.000 2.507 94 R HA 0.381 4.728 4.340 0.012 0.000 0.298 94 R C -2.608 173.535 176.300 -0.262 0.000 1.087 94 R CA -1.505 54.272 56.100 -0.538 0.000 0.917 94 R CB 2.252 32.219 30.300 -0.555 0.000 1.173 94 R HN 0.321 nan 8.270 nan 0.000 0.472 95 P HA -0.158 nan 4.420 nan 0.000 0.272 95 P C -0.419 176.777 177.300 -0.174 0.000 1.194 95 P CA 0.965 64.012 63.100 -0.090 0.000 0.777 95 P CB 0.362 32.057 31.700 -0.009 0.000 0.814 96 T N 0.254 114.728 114.554 -0.133 0.000 3.506 96 T HA -0.112 4.245 4.350 0.012 0.000 0.407 96 T C -2.181 172.484 174.700 -0.058 0.000 0.766 96 T CA 0.014 62.072 62.100 -0.071 0.000 2.070 96 T CB -1.747 67.094 68.868 -0.044 0.000 1.712 96 T HN 0.452 nan 8.240 nan 0.000 0.692 97 P HA 0.269 nan 4.420 nan 0.000 0.276 97 P C 0.454 177.732 177.300 -0.037 0.000 1.243 97 P CA -0.223 62.843 63.100 -0.057 0.000 0.768 97 P CB 0.396 32.051 31.700 -0.075 0.000 0.856 98 T N 2.526 117.067 114.554 -0.021 0.000 2.867 98 T HA 0.192 4.549 4.350 0.012 0.000 0.297 98 T C 0.761 175.448 174.700 -0.022 0.000 0.989 98 T CA -0.550 61.543 62.100 -0.011 0.000 1.159 98 T CB -0.067 68.802 68.868 0.001 0.000 0.928 98 T HN 0.188 nan 8.240 nan 0.000 0.538 99 I N 2.635 123.193 120.570 -0.020 0.000 2.499 99 I HA 0.428 4.606 4.170 0.012 0.000 0.296 99 I C 0.555 176.651 176.117 -0.036 0.000 0.992 99 I CA -0.460 60.808 61.300 -0.054 0.000 1.297 99 I CB 1.245 39.218 38.000 -0.045 0.000 1.410 99 I HN 0.823 nan 8.210 nan 0.000 0.507 100 E N 3.732 123.869 120.200 -0.106 0.000 2.356 100 E HA 0.449 4.806 4.350 0.012 0.000 0.275 100 E C -1.815 174.662 176.600 -0.205 0.000 0.904 100 E CA -0.508 55.841 56.400 -0.086 0.000 0.757 100 E CB 2.284 31.973 29.700 -0.017 0.000 1.232 100 E HN 0.358 nan 8.360 nan 0.000 0.442 101 W N 1.376 122.547 121.300 -0.216 0.000 2.736 101 W HA 0.517 5.185 4.660 0.013 0.000 0.335 101 W C -1.090 175.253 176.519 -0.293 0.000 1.059 101 W CA -0.392 56.902 57.345 -0.084 0.000 1.226 101 W CB 1.255 30.714 29.460 -0.003 0.000 1.416 101 W HN 0.429 nan 8.180 nan 0.000 0.505 102 Y N 2.060 122.584 120.300 0.375 0.000 2.346 102 Y HA 0.315 4.872 4.550 0.012 0.000 0.332 102 Y C -0.041 175.917 175.900 0.097 0.000 0.985 102 Y CA -1.361 56.854 58.100 0.192 0.000 1.112 102 Y CB 1.890 40.407 38.460 0.096 0.000 1.170 102 Y HN 0.142 nan 8.280 nan 0.000 0.447 103 K N 2.106 122.536 120.400 0.050 0.000 2.293 103 K HA 0.468 4.795 4.320 0.012 0.000 0.267 103 K C 0.591 177.139 176.600 -0.088 0.000 1.010 103 K CA -0.149 55.968 56.287 -0.284 0.000 0.875 103 K CB 0.898 33.084 32.500 -0.523 0.000 1.106 103 K HN 0.973 nan 8.250 nan 0.000 0.450 104 G N 3.261 112.016 108.800 -0.074 0.000 2.395 104 G HA2 -0.267 3.700 3.960 0.012 0.000 0.300 104 G HA3 -0.267 3.700 3.960 0.012 0.000 0.300 104 G C 0.690 175.608 174.900 0.031 0.000 0.998 104 G CA 0.662 45.752 45.100 -0.016 0.000 1.046 104 G HN 1.300 nan 8.290 nan 0.000 0.513 105 G N -1.404 107.440 108.800 0.074 0.000 2.249 105 G HA2 -0.221 3.747 3.960 0.012 0.000 0.273 105 G HA3 -0.221 3.747 3.960 0.012 0.000 0.273 105 G C 0.038 175.040 174.900 0.170 0.000 1.036 105 G CA 0.937 46.090 45.100 0.088 0.000 0.824 105 G HN 0.993 nan 8.290 nan 0.000 0.504 106 E N -0.964 119.375 120.200 0.231 0.000 2.266 106 E HA 0.453 4.810 4.350 0.012 0.000 0.268 106 E C 0.208 176.924 176.600 0.194 0.000 0.879 106 E CA -1.296 55.233 56.400 0.214 0.000 0.762 106 E CB 1.639 31.395 29.700 0.094 0.000 1.199 106 E HN 0.195 nan 8.360 nan 0.000 0.422 107 R N 1.315 121.859 120.500 0.074 0.000 2.522 107 R HA 0.056 4.404 4.340 0.012 0.000 0.284 107 R C -0.819 175.420 176.300 -0.101 0.000 1.032 107 R CA 0.064 56.015 56.100 -0.248 0.000 1.049 107 R CB 0.256 30.460 30.300 -0.160 0.000 0.956 107 R HN 0.218 nan 8.270 nan 0.000 0.422 108 V N 5.548 125.401 119.914 -0.101 0.000 2.508 108 V HA 0.070 4.197 4.120 0.012 0.000 0.281 108 V C 0.473 176.535 176.094 -0.054 0.000 1.041 108 V CA -0.028 62.266 62.300 -0.011 0.000 1.016 108 V CB 0.965 32.829 31.823 0.068 0.000 0.984 108 V HN 0.760 nan 8.190 nan 0.000 0.478 109 E N 3.457 123.629 120.200 -0.047 0.000 2.259 109 E HA 0.361 4.718 4.350 0.012 0.000 0.281 109 E C 0.247 176.780 176.600 -0.111 0.000 1.037 109 E CA -0.041 56.324 56.400 -0.058 0.000 0.854 109 E CB 1.424 31.107 29.700 -0.028 0.000 1.051 109 E HN 0.901 nan 8.360 nan 0.000 0.409 110 T N -1.312 113.179 114.554 -0.106 0.000 2.724 110 T HA 0.110 4.467 4.350 0.012 0.000 0.274 110 T C 0.811 175.457 174.700 -0.090 0.000 0.984 110 T CA -0.664 61.350 62.100 -0.143 0.000 1.024 110 T CB 0.930 69.703 68.868 -0.158 0.000 1.320 110 T HN 0.367 nan 8.240 nan 0.000 0.555 111 D N -0.192 120.157 120.400 -0.085 0.000 2.384 111 D HA -0.069 4.578 4.640 0.012 0.000 0.222 111 D C 1.247 177.529 176.300 -0.030 0.000 0.976 111 D CA 0.639 54.611 54.000 -0.047 0.000 0.915 111 D CB -0.074 40.704 40.800 -0.037 0.000 0.896 111 D HN 0.409 nan 8.370 nan 0.000 0.523 112 K N 0.184 120.565 120.400 -0.032 0.000 2.284 112 K HA 0.033 4.360 4.320 0.012 0.000 0.198 112 K C 1.179 177.769 176.600 -0.017 0.000 1.048 112 K CA 0.382 56.657 56.287 -0.019 0.000 0.987 112 K CB 0.376 32.867 32.500 -0.015 0.000 0.800 112 K HN 0.239 nan 8.250 nan 0.000 0.486 113 D N 0.741 121.127 120.400 -0.023 0.000 2.202 113 D HA -0.065 4.583 4.640 0.012 0.000 0.214 113 D C 0.194 176.487 176.300 -0.013 0.000 0.967 113 D CA 0.931 54.921 54.000 -0.017 0.000 0.871 113 D CB 0.322 41.109 40.800 -0.022 0.000 1.020 113 D HN 0.055 nan 8.370 nan 0.000 0.474 114 D N -0.067 120.324 120.400 -0.016 0.000 2.593 114 D HA 0.135 4.782 4.640 0.012 0.000 0.251 114 D C -2.142 174.152 176.300 -0.009 0.000 1.140 114 D CA -1.997 51.999 54.000 -0.008 0.000 0.855 114 D CB 2.881 43.680 40.800 -0.002 0.000 1.267 114 D HN -0.158 nan 8.370 nan 0.000 0.532 115 P HA 0.087 nan 4.420 nan 0.000 0.245 115 P C 0.926 178.229 177.300 0.005 0.000 1.212 115 P CA 0.209 63.308 63.100 -0.002 0.000 0.774 115 P CB 0.579 32.279 31.700 -0.000 0.000 0.999 116 R N -0.423 120.083 120.500 0.010 0.000 2.254 116 R HA 0.123 4.470 4.340 0.012 0.000 0.195 116 R C 1.186 177.506 176.300 0.033 0.000 0.957 116 R CA 0.034 56.146 56.100 0.020 0.000 1.024 116 R CB -0.069 30.244 30.300 0.022 0.000 0.952 116 R HN 0.111 nan 8.270 nan 0.000 0.484 117 S N 1.063 116.774 115.700 0.019 0.000 2.558 117 S HA -0.105 4.373 4.470 0.012 0.000 0.287 117 S C 1.414 176.031 174.600 0.028 0.000 1.321 117 S CA -0.356 57.857 58.200 0.021 0.000 1.048 117 S CB 0.604 63.775 63.200 -0.048 0.000 0.844 117 S HN 0.487 nan 8.310 nan 0.000 0.512 118 H N 4.101 123.155 119.070 -0.026 0.000 2.546 118 H HA 0.200 4.763 4.556 0.012 0.000 0.277 118 H C 0.284 175.560 175.328 -0.087 0.000 1.004 118 H CA 0.313 56.342 56.048 -0.030 0.000 1.231 118 H CB -0.076 29.684 29.762 -0.002 0.000 1.382 118 H HN 0.481 nan 8.280 nan 0.000 0.580 119 R N 0.704 120.899 120.500 -0.509 0.000 2.474 119 R HA 0.561 4.908 4.340 0.012 0.000 0.295 119 R C -0.344 175.771 176.300 -0.309 0.000 0.980 119 R CA -0.549 55.215 56.100 -0.562 0.000 0.934 119 R CB 1.776 31.617 30.300 -0.765 0.000 1.101 119 R HN 0.120 nan 8.270 nan 0.000 0.469 120 M N 2.768 122.222 119.600 -0.244 0.000 2.393 120 M HA 0.302 4.789 4.480 0.012 0.000 0.316 120 M C -1.044 175.169 176.300 -0.145 0.000 1.087 120 M CA -1.212 54.020 55.300 -0.112 0.000 0.937 120 M CB 2.005 34.619 32.600 0.023 0.000 1.668 120 M HN 0.205 nan 8.290 nan 0.000 0.438 121 L N 4.457 125.621 121.223 -0.097 0.000 2.295 121 L HA 0.432 4.779 4.340 0.012 0.000 0.288 121 L C -0.950 175.918 176.870 -0.004 0.000 1.079 121 L CA 0.072 54.889 54.840 -0.038 0.000 0.830 121 L CB 0.018 42.084 42.059 0.012 0.000 1.200 121 L HN 0.625 nan 8.230 nan 0.000 0.438 122 L N 7.618 128.847 121.223 0.009 0.000 2.395 122 L HA 0.271 4.618 4.340 0.012 0.000 0.269 122 L C -1.026 175.856 176.870 0.019 0.000 1.133 122 L CA -1.583 53.257 54.840 -0.001 0.000 0.812 122 L CB 0.399 42.447 42.059 -0.019 0.000 1.125 122 L HN 0.468 nan 8.230 nan 0.000 0.452 123 P HA -0.186 nan 4.420 nan 0.000 0.218 123 P C 1.446 178.756 177.300 0.016 0.000 1.146 123 P CA 1.207 64.311 63.100 0.006 0.000 0.813 123 P CB 0.152 31.848 31.700 -0.007 0.000 0.778 124 S N -2.219 113.492 115.700 0.018 0.000 2.515 124 S HA 0.114 4.591 4.470 0.012 0.000 0.231 124 S C 1.817 176.453 174.600 0.060 0.000 0.987 124 S CA 0.895 59.112 58.200 0.029 0.000 0.936 124 S CB -1.198 62.015 63.200 0.022 0.000 0.766 124 S HN 0.315 nan 8.310 nan 0.000 0.528 125 G N 0.431 109.288 108.800 0.095 0.000 2.234 125 G HA2 -0.260 3.708 3.960 0.012 0.000 0.235 125 G HA3 -0.260 3.708 3.960 0.012 0.000 0.235 125 G C 0.228 175.345 174.900 0.362 0.000 0.997 125 G CA 0.042 45.246 45.100 0.174 0.000 0.623 125 G HN 0.671 nan 8.290 nan 0.000 0.514 126 S N 0.445 116.295 115.700 0.251 0.000 2.558 126 S HA 0.376 4.854 4.470 0.012 0.000 0.288 126 S C 0.241 174.885 174.600 0.074 0.000 1.318 126 S CA 0.090 58.435 58.200 0.242 0.000 1.056 126 S CB 1.402 64.674 63.200 0.120 0.000 0.853 126 S HN 0.922 nan 8.310 nan 0.000 0.505 127 L N 4.561 125.591 121.223 -0.322 0.000 2.265 127 L HA 0.568 4.915 4.340 0.012 0.000 0.288 127 L C -0.889 175.724 176.870 -0.429 0.000 1.058 127 L CA -0.088 54.303 54.840 -0.748 0.000 0.809 127 L CB 0.108 41.135 42.059 -1.719 0.000 1.179 127 L HN 0.550 nan 8.230 nan 0.000 0.429 128 F N 5.660 125.315 119.950 -0.492 0.000 2.482 128 F HA 0.587 5.121 4.527 0.012 0.000 0.331 128 F C -1.210 174.357 175.800 -0.389 0.000 1.115 128 F CA -0.806 57.025 58.000 -0.283 0.000 0.955 128 F CB 1.078 39.992 39.000 -0.143 0.000 1.136 128 F HN 0.320 nan 8.300 nan 0.000 0.452 129 F N 7.160 126.564 119.950 -0.909 0.000 2.411 129 F HA 0.345 4.881 4.527 0.014 0.000 0.352 129 F C 0.831 176.125 175.800 -0.844 0.000 1.123 129 F CA -0.660 56.947 58.000 -0.656 0.000 1.044 129 F CB 1.383 40.131 39.000 -0.420 0.000 1.135 129 F HN 0.412 nan 8.300 nan 0.000 0.461 130 L N 2.811 123.868 121.223 -0.276 0.000 2.083 130 L HA -0.069 4.278 4.340 0.012 0.000 0.209 130 L C 0.876 177.712 176.870 -0.057 0.000 1.083 130 L CA 1.279 56.047 54.840 -0.120 0.000 0.752 130 L CB -0.341 41.751 42.059 0.054 0.000 0.899 130 L HN 0.598 nan 8.230 nan 0.000 0.433 131 R N -1.115 119.406 120.500 0.034 0.000 2.604 131 R HA 0.304 4.651 4.340 0.012 0.000 0.261 131 R C -1.298 175.043 176.300 0.068 0.000 1.080 131 R CA -0.924 55.184 56.100 0.013 0.000 0.917 131 R CB 0.983 31.284 30.300 0.001 0.000 1.252 131 R HN -0.256 nan 8.270 nan 0.000 0.456 132 I N 3.316 123.867 120.570 -0.031 0.000 2.421 132 I HA 0.082 4.259 4.170 0.012 0.000 0.291 132 I C 0.299 176.401 176.117 -0.025 0.000 1.089 132 I CA -0.339 60.927 61.300 -0.057 0.000 1.354 132 I CB 1.068 38.969 38.000 -0.164 0.000 1.413 132 I HN 0.393 nan 8.210 nan 0.000 0.513 133 V N 7.861 127.760 119.914 -0.026 0.000 2.461 133 V HA 0.259 4.386 4.120 0.012 0.000 0.275 133 V C 0.225 176.356 176.094 0.061 0.000 1.047 133 V CA -0.191 62.063 62.300 -0.077 0.000 0.955 133 V CB 0.713 32.380 31.823 -0.261 0.000 0.988 133 V HN 0.659 nan 8.190 nan 0.000 0.471 134 H N 3.310 122.340 119.070 -0.065 0.000 3.298 134 H HA 0.442 5.006 4.556 0.013 0.000 0.328 134 H C -0.323 174.980 175.328 -0.042 0.000 1.278 134 H CA 0.334 56.355 56.048 -0.045 0.000 1.609 134 H CB 1.411 31.147 29.762 -0.043 0.000 2.082 134 H HN 0.812 nan 8.280 nan 0.000 0.465 135 G N 2.314 111.013 108.800 -0.169 0.000 2.975 135 G HA2 0.227 4.194 3.960 0.012 0.000 0.291 135 G HA3 0.227 4.194 3.960 0.012 0.000 0.291 135 G C 0.499 175.310 174.900 -0.150 0.000 1.334 135 G CA -0.743 44.293 45.100 -0.105 0.000 0.843 135 G HN 0.431 nan 8.290 nan 0.000 0.548 136 R N -0.488 119.961 120.500 -0.086 0.000 2.091 136 R HA -0.019 4.329 4.340 0.012 0.000 0.238 136 R C 1.611 177.860 176.300 -0.085 0.000 1.136 136 R CA 1.321 57.375 56.100 -0.078 0.000 0.959 136 R CB -0.019 30.254 30.300 -0.046 0.000 0.856 136 R HN 0.250 nan 8.270 nan 0.000 0.437 137 K N -0.935 119.419 120.400 -0.076 0.000 2.358 137 K HA 0.173 4.501 4.320 0.012 0.000 0.200 137 K C -0.119 176.439 176.600 -0.070 0.000 1.030 137 K CA 0.106 56.355 56.287 -0.062 0.000 1.097 137 K CB 1.514 33.988 32.500 -0.043 0.000 0.862 137 K HN -0.096 nan 8.250 nan 0.000 0.534 138 S N 1.323 116.962 115.700 -0.100 0.000 2.590 138 S HA 0.233 4.711 4.470 0.012 0.000 0.286 138 S C -1.608 172.894 174.600 -0.163 0.000 1.147 138 S CA -0.897 57.243 58.200 -0.099 0.000 0.963 138 S CB 0.710 63.873 63.200 -0.061 0.000 1.124 138 S HN 0.348 nan 8.310 nan 0.000 0.458 139 R N 4.064 124.460 120.500 -0.174 0.000 2.547 139 R HA 0.403 4.750 4.340 0.012 0.000 0.280 139 R C -2.604 173.684 176.300 -0.019 0.000 1.630 139 R CA -1.463 54.508 56.100 -0.216 0.000 1.470 139 R CB 0.855 30.822 30.300 -0.554 0.000 1.178 139 R HN 0.336 nan 8.270 nan 0.000 0.591 140 P HA 0.141 nan 4.420 nan 0.000 0.261 140 P C -0.339 177.082 177.300 0.201 0.000 1.268 140 P CA 0.242 63.407 63.100 0.108 0.000 0.833 140 P CB 0.550 32.323 31.700 0.122 0.000 1.231 141 D N 0.052 120.589 120.400 0.227 0.000 2.394 141 D HA -0.005 4.642 4.640 0.012 0.000 0.226 141 D C 0.967 177.416 176.300 0.248 0.000 0.990 141 D CA 0.430 54.604 54.000 0.289 0.000 0.902 141 D CB 0.125 41.030 40.800 0.174 0.000 1.038 141 D HN 0.437 nan 8.370 nan 0.000 0.499 142 E N 0.506 120.819 120.200 0.188 0.000 2.392 142 E HA 0.397 4.754 4.350 0.012 0.000 0.259 142 E C 0.445 177.118 176.600 0.121 0.000 1.108 142 E CA -0.239 56.250 56.400 0.148 0.000 0.916 142 E CB 1.045 30.816 29.700 0.118 0.000 0.989 142 E HN 0.070 nan 8.360 nan 0.000 0.432 143 G N -0.105 108.757 108.800 0.104 0.000 2.359 143 G HA2 0.079 4.047 3.960 0.012 0.000 0.303 143 G HA3 0.079 4.047 3.960 0.012 0.000 0.303 143 G C -1.348 173.562 174.900 0.018 0.000 1.293 143 G CA -0.448 44.653 45.100 0.001 0.000 0.964 143 G HN 0.567 nan 8.290 nan 0.000 0.531 144 V N 0.900 120.779 119.914 -0.059 0.000 2.407 144 V HA 0.612 4.739 4.120 0.012 0.000 0.278 144 V C -0.591 175.492 176.094 -0.018 0.000 1.037 144 V CA -0.377 61.948 62.300 0.041 0.000 0.900 144 V CB 0.713 32.567 31.823 0.052 0.000 0.983 144 V HN 0.585 nan 8.190 nan 0.000 0.459 145 Y N 3.324 123.752 120.300 0.213 0.000 2.487 145 Y HA 0.744 5.302 4.550 0.012 0.000 0.337 145 Y C 0.107 176.201 175.900 0.323 0.000 1.076 145 Y CA -0.840 57.451 58.100 0.318 0.000 1.115 145 Y CB 2.283 40.983 38.460 0.400 0.000 1.235 145 Y HN 0.492 nan 8.280 nan 0.000 0.468 146 V N -0.549 119.666 119.914 0.501 0.000 2.808 146 V HA 0.580 4.708 4.120 0.012 0.000 0.308 146 V C -0.409 175.710 176.094 0.041 0.000 1.099 146 V CA -1.508 60.950 62.300 0.264 0.000 0.920 146 V CB 0.734 32.660 31.823 0.171 0.000 1.014 146 V HN 0.997 nan 8.190 nan 0.000 0.425 147 c N 2.600 120.934 118.600 -0.444 0.000 2.365 147 c HA 0.937 5.514 4.570 0.012 0.000 0.351 147 c C 0.001 173.862 174.090 -0.382 0.000 1.240 147 c CA -0.475 55.297 56.329 -0.927 0.000 2.062 147 c CB 0.463 41.983 42.510 -1.650 0.000 2.387 147 c HN 0.898 nan 8.230 nan 0.000 0.537 148 V N 3.487 123.239 119.914 -0.269 0.000 2.525 148 V HA 0.727 4.854 4.120 0.012 0.000 0.299 148 V C 0.474 176.501 176.094 -0.112 0.000 1.034 148 V CA -0.053 62.188 62.300 -0.099 0.000 0.863 148 V CB 1.288 33.154 31.823 0.071 0.000 0.999 148 V HN 1.355 nan 8.190 nan 0.000 0.423 149 A N 5.936 128.690 122.820 -0.111 0.000 2.312 149 A HA 1.011 5.338 4.320 0.012 0.000 0.326 149 A C -0.147 177.401 177.584 -0.061 0.000 1.172 149 A CA -0.702 51.280 52.037 -0.093 0.000 0.821 149 A CB 1.060 19.995 19.000 -0.108 0.000 1.166 149 A HN 0.994 nan 8.150 nan 0.000 0.493 150 R N 1.861 122.331 120.500 -0.049 0.000 2.566 150 R HA 0.451 4.799 4.340 0.012 0.000 0.271 150 R C -1.316 174.961 176.300 -0.039 0.000 1.071 150 R CA -0.601 55.475 56.100 -0.040 0.000 0.915 150 R CB 1.137 31.429 30.300 -0.014 0.000 1.228 150 R HN 0.939 nan 8.270 nan 0.000 0.449 151 N N 1.883 120.548 118.700 -0.059 0.000 3.369 151 N HA 0.120 4.867 4.740 0.012 0.000 0.362 151 N C 0.429 175.939 175.510 0.000 0.000 1.523 151 N CA -0.733 52.301 53.050 -0.027 0.000 0.684 151 N CB 0.282 38.723 38.487 -0.078 0.000 1.796 151 N HN 0.662 nan 8.380 nan 0.000 0.641 152 Y N -0.581 119.694 120.300 -0.042 0.000 2.373 152 Y HA 0.192 4.749 4.550 0.012 0.000 0.293 152 Y C 1.923 177.809 175.900 -0.023 0.000 1.129 152 Y CA 0.336 58.419 58.100 -0.028 0.000 1.226 152 Y CB -0.513 37.931 38.460 -0.026 0.000 1.000 152 Y HN 0.284 nan 8.280 nan 0.000 0.549 153 L N 0.457 121.307 121.223 -0.623 0.000 1.973 153 L HA 0.204 4.552 4.340 0.012 0.000 0.208 153 L C 1.785 178.549 176.870 -0.178 0.000 1.073 153 L CA 1.876 56.467 54.840 -0.415 0.000 0.746 153 L CB -0.943 40.838 42.059 -0.463 0.000 0.891 153 L HN 0.517 nan 8.230 nan 0.000 0.433 154 G N -2.117 106.592 108.800 -0.152 0.000 2.976 154 G HA2 0.526 4.494 3.960 0.012 0.000 0.276 154 G HA3 0.526 4.494 3.960 0.012 0.000 0.276 154 G C -1.588 173.275 174.900 -0.062 0.000 1.207 154 G CA -0.185 44.866 45.100 -0.081 0.000 0.803 154 G HN 0.023 nan 8.290 nan 0.000 0.572 155 E N -1.064 119.108 120.200 -0.047 0.000 2.347 155 E HA 0.556 4.914 4.350 0.012 0.000 0.285 155 E C -1.466 175.111 176.600 -0.039 0.000 0.925 155 E CA -0.933 55.442 56.400 -0.041 0.000 0.779 155 E CB 1.802 31.482 29.700 -0.034 0.000 1.233 155 E HN 0.877 nan 8.360 nan 0.000 0.414 156 A N 3.527 126.318 122.820 -0.049 0.000 2.304 156 A HA 0.594 4.921 4.320 0.012 0.000 0.314 156 A C -0.406 177.138 177.584 -0.066 0.000 1.187 156 A CA -0.580 51.426 52.037 -0.051 0.000 0.810 156 A CB 1.020 19.984 19.000 -0.060 0.000 1.183 156 A HN 0.605 nan 8.150 nan 0.000 0.487 157 V N 1.861 121.749 119.914 -0.044 0.000 2.472 157 V HA 0.810 4.938 4.120 0.012 0.000 0.290 157 V C 0.418 176.506 176.094 -0.011 0.000 1.037 157 V CA -0.009 62.268 62.300 -0.038 0.000 0.908 157 V CB 0.825 32.634 31.823 -0.022 0.000 0.985 157 V HN 1.161 nan 8.190 nan 0.000 0.454 158 S N 3.807 119.497 115.700 -0.017 0.000 2.686 158 S HA 0.490 4.967 4.470 0.012 0.000 0.270 158 S C 0.161 174.859 174.600 0.163 0.000 1.194 158 S CA -0.582 57.663 58.200 0.074 0.000 0.990 158 S CB 0.506 63.712 63.200 0.010 0.000 1.029 158 S HN 0.884 nan 8.310 nan 0.000 0.560 159 H N 0.760 119.983 119.070 0.253 0.000 2.671 159 H HA 0.317 4.881 4.556 0.012 0.000 0.372 159 H C -0.359 175.046 175.328 0.129 0.000 1.227 159 H CA -0.147 55.953 56.048 0.086 0.000 1.426 159 H CB -0.110 29.631 29.762 -0.036 0.000 1.480 159 H HN 0.626 nan 8.280 nan 0.000 0.611 160 D N 0.193 120.736 120.400 0.238 0.000 2.425 160 D HA 0.360 5.007 4.640 0.012 0.000 0.247 160 D C -0.104 176.327 176.300 0.218 0.000 1.147 160 D CA 0.028 54.149 54.000 0.201 0.000 0.879 160 D CB 0.654 41.533 40.800 0.131 0.000 1.179 160 D HN 0.573 nan 8.370 nan 0.000 0.456 161 A N 1.639 124.620 122.820 0.269 0.000 2.343 161 A HA 0.560 4.887 4.320 0.012 0.000 0.316 161 A C -0.113 177.631 177.584 0.267 0.000 1.104 161 A CA -0.789 51.401 52.037 0.254 0.000 0.768 161 A CB 0.940 20.112 19.000 0.288 0.000 1.213 161 A HN 0.436 nan 8.150 nan 0.000 0.456 162 S N 2.293 118.106 115.700 0.189 0.000 2.480 162 S HA 0.609 5.086 4.470 0.012 0.000 0.286 162 S C -0.449 174.247 174.600 0.160 0.000 1.180 162 S CA -0.530 57.775 58.200 0.176 0.000 1.075 162 S CB 0.939 64.206 63.200 0.111 0.000 0.996 162 S HN 0.805 nan 8.310 nan 0.000 0.487 163 L N 2.934 124.280 121.223 0.205 0.000 2.262 163 L HA 0.494 4.841 4.340 0.012 0.000 0.288 163 L C -0.015 176.888 176.870 0.054 0.000 1.035 163 L CA -0.147 54.752 54.840 0.098 0.000 0.820 163 L CB 0.750 42.861 42.059 0.086 0.000 1.204 163 L HN 0.873 nan 8.230 nan 0.000 0.424 164 E N 3.807 124.015 120.200 0.013 0.000 2.183 164 E HA 0.473 4.830 4.350 0.012 0.000 0.271 164 E C -1.587 174.988 176.600 -0.043 0.000 0.919 164 E CA -0.771 55.640 56.400 0.017 0.000 0.781 164 E CB 2.132 31.871 29.700 0.065 0.000 1.140 164 E HN 0.375 nan 8.360 nan 0.000 0.402 165 V N 2.690 122.551 119.914 -0.087 0.000 2.417 165 V HA 0.569 4.697 4.120 0.012 0.000 0.291 165 V C -0.162 175.871 176.094 -0.102 0.000 1.024 165 V CA -0.724 61.439 62.300 -0.229 0.000 0.861 165 V CB 1.296 32.744 31.823 -0.625 0.000 0.985 165 V HN 0.774 nan 8.190 nan 0.000 0.436 166 A N 5.958 128.714 122.820 -0.107 0.000 2.292 166 A HA 0.908 5.235 4.320 0.012 0.000 0.319 166 A C -0.722 176.816 177.584 -0.076 0.000 1.206 166 A CA -0.437 51.559 52.037 -0.069 0.000 0.835 166 A CB 0.731 19.674 19.000 -0.095 0.000 1.164 166 A HN 0.910 nan 8.150 nan 0.000 0.505 167 I N 1.839 122.391 120.570 -0.029 0.000 2.827 167 I HA 0.558 4.735 4.170 0.012 0.000 0.298 167 I C -1.963 174.150 176.117 -0.007 0.000 1.235 167 I CA -0.880 60.413 61.300 -0.012 0.000 1.021 167 I CB 1.760 39.779 38.000 0.032 0.000 1.259 167 I HN 0.630 nan 8.210 nan 0.000 0.427 168 L N 6.786 127.999 121.223 -0.018 0.000 2.439 168 L HA 0.565 4.913 4.340 0.012 0.000 0.270 168 L C -0.477 176.372 176.870 -0.035 0.000 0.972 168 L CA -0.789 54.029 54.840 -0.037 0.000 0.836 168 L CB 1.504 43.532 42.059 -0.052 0.000 1.255 168 L HN 0.704 nan 8.230 nan 0.000 0.404 169 R N 2.242 122.715 120.500 -0.046 0.000 2.697 169 R HA 0.251 4.598 4.340 0.012 0.000 0.262 169 R C -0.359 175.913 176.300 -0.047 0.000 1.255 169 R CA -0.584 55.493 56.100 -0.038 0.000 1.136 169 R CB 0.472 30.751 30.300 -0.036 0.000 1.169 169 R HN 0.542 nan 8.270 nan 0.000 0.594 170 D N 0.045 120.434 120.400 -0.018 0.000 2.470 170 D HA 0.025 4.672 4.640 0.012 0.000 0.238 170 D C -0.515 175.819 176.300 0.057 0.000 1.054 170 D CA 0.375 54.386 54.000 0.019 0.000 0.896 170 D CB -0.052 40.768 40.800 0.033 0.000 1.118 170 D HN 0.468 nan 8.370 nan 0.000 0.497 171 D N 1.318 121.736 120.400 0.031 0.000 2.402 171 D HA -0.008 4.639 4.640 0.012 0.000 0.268 171 D C -0.245 176.081 176.300 0.044 0.000 1.294 171 D CA 0.286 54.319 54.000 0.056 0.000 0.945 171 D CB -0.148 40.665 40.800 0.022 0.000 1.112 171 D HN -0.061 nan 8.370 nan 0.000 0.517 172 F N 1.506 121.443 119.950 -0.021 0.000 2.495 172 F HA 0.149 4.680 4.527 0.006 0.000 0.365 172 F C 1.793 177.582 175.800 -0.018 0.000 1.090 172 F CA -0.134 57.850 58.000 -0.028 0.000 1.235 172 F CB 0.904 39.882 39.000 -0.036 0.000 1.119 172 F HN 0.260 nan 8.300 nan 0.000 0.562 173 R N 1.053 121.603 120.500 0.084 0.000 2.093 173 R HA -0.045 4.303 4.340 0.012 0.000 0.224 173 R C -0.379 175.978 176.300 0.095 0.000 1.101 173 R CA 0.966 57.102 56.100 0.060 0.000 0.979 173 R CB 0.019 30.327 30.300 0.013 0.000 0.877 173 R HN 0.703 nan 8.270 nan 0.000 0.441 174 Q N -0.135 119.751 119.800 0.143 0.000 2.268 174 Q HA 0.316 4.664 4.340 0.012 0.000 0.266 174 Q C -1.470 174.624 176.000 0.158 0.000 1.006 174 Q CA -0.844 55.038 55.803 0.131 0.000 0.824 174 Q CB 1.352 30.143 28.738 0.087 0.000 1.306 174 Q HN -0.114 nan 8.270 nan 0.000 0.424 175 N N 3.528 122.274 118.700 0.076 0.000 2.508 175 N HA 0.264 5.011 4.740 0.012 0.000 0.264 175 N C -2.119 173.409 175.510 0.029 0.000 1.216 175 N CA -0.899 52.133 53.050 -0.030 0.000 0.943 175 N CB 0.658 39.092 38.487 -0.087 0.000 1.113 175 N HN 0.575 nan 8.380 nan 0.000 0.447 176 P HA 0.110 nan 4.420 nan 0.000 0.272 176 P C -0.667 176.682 177.300 0.082 0.000 1.240 176 P CA -0.099 63.084 63.100 0.138 0.000 0.791 176 P CB 0.807 32.681 31.700 0.291 0.000 0.978 177 S N -0.044 115.702 115.700 0.077 0.000 2.600 177 S HA 0.289 4.766 4.470 0.012 0.000 0.300 177 S C -0.710 173.913 174.600 0.039 0.000 1.087 177 S CA -0.627 57.601 58.200 0.046 0.000 0.965 177 S CB 0.859 64.080 63.200 0.035 0.000 1.089 177 S HN 0.393 nan 8.310 nan 0.000 0.496 178 D N 1.993 122.412 120.400 0.033 0.000 2.455 178 D HA 0.278 4.926 4.640 0.012 0.000 0.241 178 D C -0.098 176.212 176.300 0.016 0.000 1.138 178 D CA 0.249 54.267 54.000 0.030 0.000 0.877 178 D CB 0.909 41.727 40.800 0.030 0.000 1.187 178 D HN 0.299 nan 8.370 nan 0.000 0.451 179 V N 1.174 121.091 119.914 0.005 0.000 2.876 179 V HA 0.607 4.735 4.120 0.012 0.000 0.312 179 V C -1.027 175.083 176.094 0.028 0.000 1.085 179 V CA -0.981 61.321 62.300 0.003 0.000 0.945 179 V CB 2.263 34.067 31.823 -0.032 0.000 1.017 179 V HN 0.517 nan 8.190 nan 0.000 0.428 180 M N 5.735 125.380 119.600 0.075 0.000 2.294 180 M HA 0.789 5.276 4.480 0.012 0.000 0.335 180 M C -1.810 174.625 176.300 0.225 0.000 1.079 180 M CA -0.544 54.847 55.300 0.152 0.000 0.982 180 M CB 1.662 34.358 32.600 0.161 0.000 1.651 180 M HN 0.820 nan 8.290 nan 0.000 0.437 181 V N 3.792 123.786 119.914 0.134 0.000 3.078 181 V HA 0.922 5.049 4.120 0.012 0.000 0.311 181 V C -1.145 174.760 176.094 -0.315 0.000 1.138 181 V CA -0.550 61.703 62.300 -0.078 0.000 1.007 181 V CB 2.356 34.111 31.823 -0.113 0.000 1.045 181 V HN 0.975 nan 8.190 nan 0.000 0.432 182 A N 3.353 125.729 122.820 -0.740 0.000 2.301 182 A HA 0.700 5.028 4.320 0.012 0.000 0.312 182 A C -0.059 177.340 177.584 -0.309 0.000 1.182 182 A CA 0.065 51.707 52.037 -0.659 0.000 0.826 182 A CB 1.231 19.622 19.000 -1.015 0.000 1.134 182 A HN 1.999 nan 8.150 nan 0.000 0.501 183 V N 2.345 122.156 119.914 -0.172 0.000 2.720 183 V HA 0.424 4.551 4.120 0.012 0.000 0.307 183 V C 1.147 177.185 176.094 -0.093 0.000 1.071 183 V CA 1.193 63.436 62.300 -0.094 0.000 1.199 183 V CB 0.160 31.958 31.823 -0.042 0.000 0.900 183 V HN 2.669 nan 8.190 nan 0.000 0.494 184 G N 2.974 111.742 108.800 -0.054 0.000 2.336 184 G HA2 -0.199 3.769 3.960 0.012 0.000 0.233 184 G HA3 -0.199 3.769 3.960 0.012 0.000 0.233 184 G C 0.152 174.979 174.900 -0.122 0.000 1.053 184 G CA 0.276 45.358 45.100 -0.029 0.000 0.625 184 G HN 0.999 nan 8.290 nan 0.000 0.511 185 E N 2.139 122.239 120.200 -0.167 0.000 2.345 185 E HA 0.454 4.812 4.350 0.012 0.000 0.259 185 E C -2.119 174.359 176.600 -0.204 0.000 1.117 185 E CA -1.649 54.631 56.400 -0.201 0.000 0.913 185 E CB 0.772 30.340 29.700 -0.220 0.000 1.057 185 E HN 0.351 nan 8.360 nan 0.000 0.432 186 P HA 0.261 nan 4.420 nan 0.000 0.278 186 P C -1.256 175.953 177.300 -0.152 0.000 1.238 186 P CA -0.379 62.610 63.100 -0.185 0.000 0.794 186 P CB 1.083 32.673 31.700 -0.184 0.000 0.955 187 A N 2.421 125.149 122.820 -0.152 0.000 2.355 187 A HA 0.676 5.003 4.320 0.012 0.000 0.324 187 A C -0.911 176.567 177.584 -0.176 0.000 1.117 187 A CA -0.711 51.233 52.037 -0.156 0.000 0.785 187 A CB 1.268 20.162 19.000 -0.177 0.000 1.254 187 A HN 0.334 nan 8.150 nan 0.000 0.453 188 V N 2.472 122.290 119.914 -0.160 0.000 2.577 188 V HA 0.535 4.663 4.120 0.012 0.000 0.303 188 V C -0.344 175.652 176.094 -0.164 0.000 1.042 188 V CA -0.144 62.063 62.300 -0.156 0.000 0.872 188 V CB 1.572 33.340 31.823 -0.092 0.000 0.998 188 V HN 0.999 nan 8.190 nan 0.000 0.423 189 M N 3.258 122.723 119.600 -0.224 0.000 2.602 189 M HA 0.593 5.080 4.480 0.012 0.000 0.312 189 M C -0.777 175.556 176.300 0.054 0.000 1.181 189 M CA -0.350 54.863 55.300 -0.146 0.000 0.910 189 M CB 2.607 35.013 32.600 -0.324 0.000 1.723 189 M HN 0.627 nan 8.290 nan 0.000 0.459 190 E N 1.181 121.516 120.200 0.224 0.000 2.248 190 E HA 0.533 4.891 4.350 0.012 0.000 0.267 190 E C -1.915 174.879 176.600 0.323 0.000 0.877 190 E CA -0.676 55.883 56.400 0.264 0.000 0.759 190 E CB 2.669 32.451 29.700 0.137 0.000 1.182 190 E HN 0.688 nan 8.360 nan 0.000 0.418 191 c N 3.009 121.784 118.600 0.292 0.000 2.608 191 c HA 0.381 4.958 4.570 0.012 0.000 0.325 191 c C -1.625 172.539 174.090 0.123 0.000 1.147 191 c CA -0.368 56.059 56.329 0.164 0.000 1.359 191 c CB 1.198 43.686 42.510 -0.038 0.000 1.912 191 c HN 0.655 nan 8.230 nan 0.000 0.466 192 Q N 5.553 125.426 119.800 0.122 0.000 2.309 192 Q HA 0.449 4.797 4.340 0.012 0.000 0.270 192 Q C -2.486 173.523 176.000 0.015 0.000 1.023 192 Q CA -1.482 54.355 55.803 0.056 0.000 0.758 192 Q CB 2.690 31.454 28.738 0.044 0.000 1.247 192 Q HN 0.619 nan 8.270 nan 0.000 0.455 193 P HA 0.367 nan 4.420 nan 0.000 0.282 193 P C -2.557 174.413 177.300 -0.550 0.000 1.287 193 P CA -1.667 61.031 63.100 -0.669 0.000 0.792 193 P CB -0.220 31.180 31.700 -0.501 0.000 1.163 194 P HA 0.132 nan 4.420 nan 0.000 0.271 194 P C 0.192 177.367 177.300 -0.208 0.000 1.244 194 P CA 0.009 62.904 63.100 -0.342 0.000 0.793 194 P CB 0.256 31.771 31.700 -0.307 0.000 0.984 195 R N 0.396 120.826 120.500 -0.118 0.000 2.694 195 R HA 0.553 4.900 4.340 0.012 0.000 0.268 195 R C 0.679 176.948 176.300 -0.053 0.000 1.061 195 R CA 0.405 56.465 56.100 -0.068 0.000 1.133 195 R CB -0.405 29.874 30.300 -0.035 0.000 1.020 195 R HN 0.783 nan 8.270 nan 0.000 0.475 196 G N 0.008 108.798 108.800 -0.017 0.000 2.646 196 G HA2 0.333 4.300 3.960 0.012 0.000 0.291 196 G HA3 0.333 4.300 3.960 0.012 0.000 0.291 196 G C -2.067 172.883 174.900 0.084 0.000 1.445 196 G CA -0.516 44.589 45.100 0.008 0.000 0.814 196 G HN 0.595 nan 8.290 nan 0.000 0.495 197 H N 1.357 120.405 119.070 -0.038 0.000 2.823 197 H HA 0.633 5.198 4.556 0.014 0.000 0.332 197 H C -2.357 172.941 175.328 -0.050 0.000 0.980 197 H CA -1.432 54.593 56.048 -0.038 0.000 1.286 197 H CB 2.711 32.454 29.762 -0.033 0.000 1.541 197 H HN 0.403 nan 8.280 nan 0.000 0.521 198 P HA 0.016 nan 4.420 nan 0.000 0.273 198 P C -0.316 176.946 177.300 -0.063 0.000 1.250 198 P CA -0.293 62.646 63.100 -0.269 0.000 0.793 198 P CB 0.932 32.484 31.700 -0.246 0.000 1.011 199 E N 1.317 121.515 120.200 -0.004 0.000 2.414 199 E HA 0.069 4.426 4.350 0.012 0.000 0.263 199 E C -1.717 174.857 176.600 -0.043 0.000 1.000 199 E CA -1.010 55.383 56.400 -0.013 0.000 0.914 199 E CB -0.540 29.161 29.700 0.000 0.000 0.948 199 E HN 0.360 nan 8.360 nan 0.000 0.444 200 P HA -0.010 nan 4.420 nan 0.000 0.271 200 P C -0.177 177.089 177.300 -0.057 0.000 1.218 200 P CA -0.143 62.913 63.100 -0.072 0.000 0.780 200 P CB 0.391 32.025 31.700 -0.109 0.000 0.901 201 T N -0.309 114.218 114.554 -0.045 0.000 2.909 201 T HA 0.568 4.925 4.350 0.012 0.000 0.286 201 T C 0.311 174.992 174.700 -0.032 0.000 1.002 201 T CA -0.780 61.305 62.100 -0.025 0.000 1.074 201 T CB 0.360 69.222 68.868 -0.011 0.000 0.984 201 T HN 0.202 nan 8.240 nan 0.000 0.495 202 I N 3.288 123.848 120.570 -0.016 0.000 2.321 202 I HA 0.369 4.546 4.170 0.012 0.000 0.291 202 I C 0.678 176.799 176.117 0.007 0.000 0.998 202 I CA -0.537 60.738 61.300 -0.041 0.000 1.227 202 I CB 1.348 39.331 38.000 -0.029 0.000 1.368 202 I HN 0.915 nan 8.210 nan 0.000 0.466 203 S N 4.280 119.963 115.700 -0.028 0.000 2.726 203 S HA 0.698 5.176 4.470 0.012 0.000 0.308 203 S C -1.292 173.298 174.600 -0.017 0.000 1.115 203 S CA -0.784 57.459 58.200 0.072 0.000 0.965 203 S CB 1.674 64.919 63.200 0.074 0.000 1.145 203 S HN 0.490 nan 8.310 nan 0.000 0.532 204 W N -0.091 121.251 121.300 0.070 0.000 2.902 204 W HA 0.705 5.366 4.660 0.001 0.000 0.346 204 W C -0.370 176.183 176.519 0.056 0.000 1.139 204 W CA -0.655 56.740 57.345 0.084 0.000 1.139 204 W CB 1.900 31.430 29.460 0.118 0.000 1.439 204 W HN 0.597 nan 8.180 nan 0.000 0.558 205 K N 1.527 122.122 120.400 0.325 0.000 2.426 205 K HA 0.457 4.784 4.320 0.012 0.000 0.251 205 K C -1.015 175.625 176.600 0.067 0.000 0.941 205 K CA -1.113 55.263 56.287 0.149 0.000 0.808 205 K CB 2.438 34.981 32.500 0.072 0.000 1.265 205 K HN 0.167 nan 8.250 nan 0.000 0.432 206 K N 2.204 122.551 120.400 -0.088 0.000 2.376 206 K HA 0.136 4.463 4.320 0.012 0.000 0.257 206 K C -1.043 175.424 176.600 -0.221 0.000 0.939 206 K CA -0.272 55.800 56.287 -0.357 0.000 0.809 206 K CB 1.101 33.299 32.500 -0.503 0.000 1.121 206 K HN 0.648 nan 8.250 nan 0.000 0.425 207 D N 3.003 123.274 120.400 -0.214 0.000 2.811 207 D HA -0.213 4.435 4.640 0.012 0.000 0.231 207 D C 0.690 176.949 176.300 -0.067 0.000 1.157 207 D CA 1.815 55.745 54.000 -0.117 0.000 0.716 207 D CB -1.037 39.699 40.800 -0.107 0.000 1.077 207 D HN 1.088 nan 8.370 nan 0.000 0.428 208 G N -1.771 106.997 108.800 -0.053 0.000 2.217 208 G HA2 -0.288 3.680 3.960 0.012 0.000 0.246 208 G HA3 -0.288 3.680 3.960 0.012 0.000 0.246 208 G C 0.374 175.264 174.900 -0.016 0.000 0.990 208 G CA 0.448 45.533 45.100 -0.026 0.000 0.627 208 G HN 0.612 nan 8.290 nan 0.000 0.522 209 S N 2.231 117.917 115.700 -0.023 0.000 2.578 209 S HA 0.655 5.132 4.470 0.012 0.000 0.283 209 S C -2.278 172.328 174.600 0.010 0.000 1.195 209 S CA -1.193 57.002 58.200 -0.007 0.000 1.050 209 S CB 2.122 65.314 63.200 -0.013 0.000 1.012 209 S HN 0.185 nan 8.310 nan 0.000 0.511 210 P HA 0.151 nan 4.420 nan 0.000 0.267 210 P C -0.852 176.482 177.300 0.056 0.000 1.201 210 P CA -0.299 62.831 63.100 0.051 0.000 0.775 210 P CB 0.359 32.085 31.700 0.043 0.000 0.854 211 L N 2.726 124.007 121.223 0.097 0.000 2.330 211 L HA 0.676 5.024 4.340 0.012 0.000 0.271 211 L C -0.577 176.351 176.870 0.096 0.000 1.013 211 L CA -0.159 54.739 54.840 0.097 0.000 0.816 211 L CB 1.718 43.866 42.059 0.148 0.000 1.287 211 L HN 0.243 nan 8.230 nan 0.000 0.435 212 D N 0.416 120.857 120.400 0.069 0.000 2.753 212 D HA 0.288 4.936 4.640 0.012 0.000 0.224 212 D C -1.238 175.089 176.300 0.046 0.000 1.213 212 D CA -0.189 53.846 54.000 0.059 0.000 0.833 212 D CB 2.177 43.003 40.800 0.043 0.000 1.607 212 D HN 0.659 nan 8.370 nan 0.000 0.463 213 D N 1.601 122.028 120.400 0.044 0.000 2.615 213 D HA 0.085 4.732 4.640 0.012 0.000 0.236 213 D C 0.425 176.741 176.300 0.027 0.000 1.233 213 D CA -0.226 53.793 54.000 0.033 0.000 0.829 213 D CB 0.256 41.077 40.800 0.034 0.000 1.024 213 D HN 0.263 nan 8.370 nan 0.000 0.490 214 K N 0.185 120.600 120.400 0.025 0.000 2.366 214 K HA 0.004 4.332 4.320 0.012 0.000 0.198 214 K C -0.047 176.562 176.600 0.016 0.000 1.044 214 K CA 0.230 56.529 56.287 0.019 0.000 0.973 214 K CB 0.286 32.797 32.500 0.017 0.000 0.767 214 K HN 0.150 nan 8.250 nan 0.000 0.475 215 D N 2.488 122.899 120.400 0.018 0.000 2.317 215 D HA -0.045 4.602 4.640 0.012 0.000 0.252 215 D C 1.146 177.456 176.300 0.018 0.000 1.174 215 D CA 0.097 54.107 54.000 0.017 0.000 0.866 215 D CB 1.193 42.005 40.800 0.019 0.000 1.127 215 D HN 0.256 nan 8.370 nan 0.000 0.467 216 E N 2.958 123.168 120.200 0.017 0.000 2.204 216 E HA -0.232 4.125 4.350 0.012 0.000 0.195 216 E C 0.790 177.411 176.600 0.036 0.000 0.990 216 E CA 0.776 57.188 56.400 0.021 0.000 0.821 216 E CB -0.090 29.619 29.700 0.014 0.000 0.750 216 E HN 0.464 nan 8.360 nan 0.000 0.477 217 R N 0.943 121.469 120.500 0.043 0.000 2.334 217 R HA 0.363 4.710 4.340 0.012 0.000 0.220 217 R C 0.593 176.908 176.300 0.024 0.000 0.917 217 R CA -0.001 56.137 56.100 0.063 0.000 1.073 217 R CB -0.081 30.283 30.300 0.107 0.000 1.056 217 R HN 0.108 nan 8.270 nan 0.000 0.506 218 I N 1.916 122.493 120.570 0.011 0.000 2.355 218 I HA 0.222 4.400 4.170 0.012 0.000 0.288 218 I C -0.581 175.527 176.117 -0.016 0.000 0.999 218 I CA -0.563 60.729 61.300 -0.013 0.000 1.163 218 I CB 2.152 40.151 38.000 -0.001 0.000 1.316 218 I HN -0.034 nan 8.210 nan 0.000 0.454 219 T N 7.058 121.589 114.554 -0.039 0.000 2.824 219 T HA 0.608 4.965 4.350 0.012 0.000 0.282 219 T C -0.206 174.473 174.700 -0.035 0.000 0.993 219 T CA -0.388 61.697 62.100 -0.024 0.000 0.967 219 T CB 1.623 70.478 68.868 -0.021 0.000 0.960 219 T HN 0.265 nan 8.240 nan 0.000 0.441 220 I N 3.149 123.728 120.570 0.014 0.000 2.382 220 I HA 0.506 4.684 4.170 0.012 0.000 0.285 220 I C 0.180 176.347 176.117 0.083 0.000 1.007 220 I CA -0.628 60.711 61.300 0.065 0.000 1.142 220 I CB 1.085 39.170 38.000 0.143 0.000 1.289 220 I HN 0.254 nan 8.210 nan 0.000 0.453 221 R N 5.127 125.680 120.500 0.088 0.000 2.518 221 R HA 0.488 4.836 4.340 0.012 0.000 0.296 221 R C 0.383 176.736 176.300 0.088 0.000 1.080 221 R CA 0.317 56.460 56.100 0.072 0.000 0.922 221 R CB 1.596 31.920 30.300 0.040 0.000 1.184 221 R HN 0.879 nan 8.270 nan 0.000 0.445 222 G N 3.017 111.869 108.800 0.086 0.000 2.602 222 G HA2 -0.431 3.536 3.960 0.012 0.000 0.310 222 G HA3 -0.431 3.536 3.960 0.012 0.000 0.310 222 G C 0.752 175.724 174.900 0.120 0.000 1.183 222 G CA 0.421 45.570 45.100 0.082 0.000 0.979 222 G HN 0.742 nan 8.290 nan 0.000 0.545 223 G N 0.183 109.055 108.800 0.119 0.000 2.623 223 G HA2 0.375 4.342 3.960 0.012 0.000 0.214 223 G HA3 0.375 4.342 3.960 0.012 0.000 0.214 223 G C 0.736 175.795 174.900 0.265 0.000 1.138 223 G CA 1.425 46.623 45.100 0.162 0.000 0.794 223 G HN 0.698 nan 8.290 nan 0.000 0.535 224 K N -0.265 120.257 120.400 0.203 0.000 2.110 224 K HA 0.608 4.936 4.320 0.012 0.000 0.263 224 K C -1.049 175.600 176.600 0.082 0.000 0.975 224 K CA -0.684 55.694 56.287 0.151 0.000 0.895 224 K CB 2.430 34.961 32.500 0.052 0.000 1.060 224 K HN 0.072 nan 8.250 nan 0.000 0.448 225 L N 2.796 123.923 121.223 -0.159 0.000 2.322 225 L HA 0.558 4.905 4.340 0.012 0.000 0.281 225 L C -1.228 175.443 176.870 -0.331 0.000 1.014 225 L CA -0.286 54.279 54.840 -0.458 0.000 0.815 225 L CB 1.293 42.586 42.059 -1.276 0.000 1.247 225 L HN 0.715 nan 8.230 nan 0.000 0.421 226 M N 6.117 125.576 119.600 -0.235 0.000 2.197 226 M HA 0.522 5.009 4.480 0.012 0.000 0.301 226 M C -1.573 174.632 176.300 -0.158 0.000 0.987 226 M CA -0.579 54.612 55.300 -0.183 0.000 0.921 226 M CB 1.413 33.942 32.600 -0.118 0.000 1.569 226 M HN 0.482 nan 8.290 nan 0.000 0.431 227 I N 4.179 124.649 120.570 -0.165 0.000 2.339 227 I HA 0.374 4.552 4.170 0.012 0.000 0.290 227 I C 0.418 176.475 176.117 -0.100 0.000 0.994 227 I CA -0.439 60.796 61.300 -0.108 0.000 1.191 227 I CB 1.046 38.982 38.000 -0.107 0.000 1.343 227 I HN 0.631 nan 8.210 nan 0.000 0.458 228 T N 1.281 115.798 114.554 -0.061 0.000 2.944 228 T HA 0.481 4.838 4.350 0.012 0.000 0.284 228 T C 0.022 174.721 174.700 -0.001 0.000 1.010 228 T CA -0.471 61.560 62.100 -0.114 0.000 1.025 228 T CB 0.746 69.544 68.868 -0.117 0.000 1.079 228 T HN 0.500 nan 8.240 nan 0.000 0.516 229 Y N -0.448 119.821 120.300 -0.052 0.000 3.001 229 Y HA -0.211 4.346 4.550 0.011 0.000 0.207 229 Y C 0.992 176.864 175.900 -0.047 0.000 1.231 229 Y CA 0.349 58.421 58.100 -0.047 0.000 1.024 229 Y CB -2.716 35.723 38.460 -0.036 0.000 1.267 229 Y HN 0.852 nan 8.280 nan 0.000 0.501 230 T N 2.702 117.267 114.554 0.019 0.000 2.923 230 T HA 0.164 4.521 4.350 0.012 0.000 0.304 230 T C 0.695 175.406 174.700 0.018 0.000 1.044 230 T CA 0.036 62.135 62.100 -0.001 0.000 1.141 230 T CB 0.429 69.263 68.868 -0.057 0.000 1.023 230 T HN 0.431 nan 8.240 nan 0.000 0.533 231 R N 2.299 122.811 120.500 0.021 0.000 2.905 231 R HA 0.457 4.804 4.340 0.012 0.000 0.260 231 R C 0.567 176.878 176.300 0.018 0.000 1.086 231 R CA -1.133 54.977 56.100 0.017 0.000 0.978 231 R CB 0.844 31.157 30.300 0.021 0.000 1.215 231 R HN 0.372 nan 8.270 nan 0.000 0.480 232 K N 0.625 121.035 120.400 0.016 0.000 2.103 232 K HA -0.122 4.205 4.320 0.012 0.000 0.207 232 K C 1.645 178.262 176.600 0.028 0.000 1.048 232 K CA 2.172 58.471 56.287 0.021 0.000 0.930 232 K CB -0.141 32.370 32.500 0.018 0.000 0.716 232 K HN 0.732 nan 8.250 nan 0.000 0.444 233 S N 1.065 116.780 115.700 0.025 0.000 2.547 233 S HA -0.093 4.385 4.470 0.012 0.000 0.235 233 S C 1.137 175.762 174.600 0.042 0.000 0.980 233 S CA 0.942 59.158 58.200 0.026 0.000 0.941 233 S CB -0.037 63.173 63.200 0.017 0.000 0.763 233 S HN 0.148 nan 8.310 nan 0.000 0.532 234 D N 2.259 122.695 120.400 0.061 0.000 2.249 234 D HA 0.238 4.886 4.640 0.012 0.000 0.205 234 D C 0.998 177.404 176.300 0.176 0.000 0.962 234 D CA 0.727 54.796 54.000 0.115 0.000 0.860 234 D CB -0.468 40.386 40.800 0.090 0.000 0.955 234 D HN 0.593 nan 8.370 nan 0.000 0.505 235 A N 0.476 123.364 122.820 0.114 0.000 2.567 235 A HA 0.471 4.798 4.320 0.012 0.000 0.240 235 A C 0.941 178.599 177.584 0.124 0.000 1.053 235 A CA 1.022 53.134 52.037 0.124 0.000 0.755 235 A CB 0.098 19.142 19.000 0.073 0.000 0.978 235 A HN 0.291 nan 8.150 nan 0.000 0.507 236 G N 1.600 110.503 108.800 0.172 0.000 2.356 236 G HA2 0.462 4.429 3.960 0.012 0.000 0.281 236 G HA3 0.462 4.429 3.960 0.012 0.000 0.281 236 G C -1.402 173.554 174.900 0.094 0.000 1.246 236 G CA -0.875 44.260 45.100 0.057 0.000 0.889 236 G HN 0.687 nan 8.290 nan 0.000 0.486 237 K N 0.134 120.501 120.400 -0.056 0.000 2.323 237 K HA 0.563 4.890 4.320 0.012 0.000 0.259 237 K C -1.773 174.789 176.600 -0.063 0.000 0.947 237 K CA -0.410 55.894 56.287 0.027 0.000 0.819 237 K CB 2.119 34.621 32.500 0.004 0.000 1.109 237 K HN 0.444 nan 8.250 nan 0.000 0.429 238 Y N 1.232 121.586 120.300 0.091 0.000 2.341 238 Y HA 0.370 4.929 4.550 0.016 0.000 0.338 238 Y C -0.067 175.961 175.900 0.213 0.000 0.965 238 Y CA -1.090 57.116 58.100 0.177 0.000 1.108 238 Y CB 2.016 40.582 38.460 0.178 0.000 1.180 238 Y HN 0.305 nan 8.280 nan 0.000 0.458 239 V N 1.939 122.045 119.914 0.319 0.000 2.769 239 V HA 0.683 4.810 4.120 0.012 0.000 0.312 239 V C -0.937 175.171 176.094 0.024 0.000 1.061 239 V CA -1.050 61.328 62.300 0.131 0.000 0.931 239 V CB 1.461 33.283 31.823 -0.002 0.000 1.010 239 V HN 0.945 nan 8.190 nan 0.000 0.433 240 c N 5.523 123.909 118.600 -0.358 0.000 2.355 240 c HA 0.870 5.447 4.570 0.012 0.000 0.332 240 c C -0.278 173.644 174.090 -0.281 0.000 1.255 240 c CA -0.051 55.800 56.329 -0.795 0.000 1.792 240 c CB 0.345 42.173 42.510 -1.137 0.000 2.300 240 c HN 0.969 nan 8.230 nan 0.000 0.515 241 V N 5.824 125.605 119.914 -0.221 0.000 2.443 241 V HA 0.676 4.803 4.120 0.012 0.000 0.293 241 V C 0.689 176.761 176.094 -0.037 0.000 1.021 241 V CA -0.091 62.200 62.300 -0.015 0.000 0.848 241 V CB 1.399 33.210 31.823 -0.021 0.000 0.998 241 V HN 1.157 nan 8.190 nan 0.000 0.424 242 G N 2.390 111.182 108.800 -0.013 0.000 2.372 242 G HA2 0.654 4.622 3.960 0.012 0.000 0.323 242 G HA3 0.654 4.622 3.960 0.012 0.000 0.323 242 G C -0.535 174.315 174.900 -0.083 0.000 1.152 242 G CA -0.339 44.693 45.100 -0.112 0.000 0.906 242 G HN 0.574 nan 8.290 nan 0.000 0.460 243 T N 1.851 116.364 114.554 -0.069 0.000 2.921 243 T HA 0.542 4.899 4.350 0.012 0.000 0.297 243 T C -0.280 174.387 174.700 -0.055 0.000 1.013 243 T CA -0.759 61.311 62.100 -0.050 0.000 0.990 243 T CB 1.776 70.626 68.868 -0.029 0.000 1.023 243 T HN 0.859 nan 8.240 nan 0.000 0.447 244 N N 1.493 120.159 118.700 -0.056 0.000 3.167 244 N HA 0.359 5.107 4.740 0.012 0.000 0.323 244 N C 1.301 176.777 175.510 -0.055 0.000 1.478 244 N CA -1.234 51.780 53.050 -0.061 0.000 0.753 244 N CB 0.117 38.558 38.487 -0.076 0.000 1.721 244 N HN 0.602 nan 8.380 nan 0.000 0.618 245 M N -1.206 118.355 119.600 -0.066 0.000 2.260 245 M HA -0.065 4.423 4.480 0.012 0.000 0.261 245 M C 0.595 176.865 176.300 -0.050 0.000 1.066 245 M CA 1.687 56.952 55.300 -0.058 0.000 1.082 245 M CB -0.633 31.925 32.600 -0.071 0.000 1.388 245 M HN 0.204 nan 8.290 nan 0.000 0.419 246 V N 0.466 120.348 119.914 -0.053 0.000 2.591 246 V HA 0.265 4.392 4.120 0.012 0.000 0.249 246 V C 1.400 177.474 176.094 -0.033 0.000 1.053 246 V CA 1.323 63.597 62.300 -0.044 0.000 1.068 246 V CB -0.585 31.210 31.823 -0.046 0.000 0.689 246 V HN 0.820 nan 8.190 nan 0.000 0.462 247 G N 0.062 108.842 108.800 -0.033 0.000 2.344 247 G HA2 0.363 4.331 3.960 0.012 0.000 0.282 247 G HA3 0.363 4.331 3.960 0.012 0.000 0.282 247 G C -1.550 173.336 174.900 -0.024 0.000 1.281 247 G CA -0.138 44.948 45.100 -0.023 0.000 0.877 247 G HN 0.398 nan 8.290 nan 0.000 0.494 248 E N -0.992 119.200 120.200 -0.012 0.000 2.343 248 E HA 0.838 5.195 4.350 0.012 0.000 0.270 248 E C -0.859 175.750 176.600 0.016 0.000 0.895 248 E CA -1.113 55.283 56.400 -0.005 0.000 0.767 248 E CB 2.737 32.439 29.700 0.003 0.000 1.248 248 E HN 0.430 nan 8.360 nan 0.000 0.440 249 R N 0.593 121.115 120.500 0.038 0.000 2.628 249 R HA 0.355 4.703 4.340 0.012 0.000 0.288 249 R C -1.226 175.234 176.300 0.266 0.000 0.980 249 R CA -0.436 55.738 56.100 0.123 0.000 0.891 249 R CB 2.077 32.398 30.300 0.035 0.000 1.188 249 R HN 0.594 nan 8.270 nan 0.000 0.450 250 E N 0.930 121.274 120.200 0.241 0.000 2.183 250 E HA 0.307 4.664 4.350 0.012 0.000 0.271 250 E C -0.530 175.940 176.600 -0.217 0.000 0.919 250 E CA -0.703 55.746 56.400 0.081 0.000 0.781 250 E CB 1.966 31.666 29.700 0.000 0.000 1.140 250 E HN 0.676 nan 8.360 nan 0.000 0.402 251 S N 2.015 117.328 115.700 -0.643 0.000 2.655 251 S HA 0.183 4.660 4.470 0.012 0.000 0.265 251 S C 0.310 174.618 174.600 -0.486 0.000 1.240 251 S CA -0.760 56.754 58.200 -1.144 0.000 0.986 251 S CB 0.780 63.292 63.200 -1.146 0.000 0.985 251 S HN 0.467 nan 8.310 nan 0.000 0.562 252 E N 0.030 119.991 120.200 -0.398 0.000 2.413 252 E HA 0.207 4.565 4.350 0.012 0.000 0.263 252 E C -0.195 176.334 176.600 -0.118 0.000 1.015 252 E CA -0.177 56.111 56.400 -0.187 0.000 0.916 252 E CB 0.895 30.518 29.700 -0.128 0.000 0.947 252 E HN 0.522 nan 8.360 nan 0.000 0.440 253 V N 3.082 122.965 119.914 -0.052 0.000 2.599 253 V HA 0.337 4.465 4.120 0.012 0.000 0.300 253 V C -0.263 175.859 176.094 0.047 0.000 1.034 253 V CA 0.166 62.474 62.300 0.012 0.000 1.115 253 V CB 0.256 32.088 31.823 0.014 0.000 0.934 253 V HN 0.673 nan 8.190 nan 0.000 0.485 254 A N 5.068 127.958 122.820 0.117 0.000 2.311 254 A HA 0.825 5.153 4.320 0.012 0.000 0.334 254 A C -0.423 177.263 177.584 0.170 0.000 1.139 254 A CA -0.742 51.370 52.037 0.125 0.000 0.830 254 A CB 1.542 20.629 19.000 0.145 0.000 1.234 254 A HN 1.035 nan 8.150 nan 0.000 0.483 255 E N 0.421 120.696 120.200 0.125 0.000 2.199 255 E HA 0.520 4.878 4.350 0.012 0.000 0.265 255 E C -1.776 174.888 176.600 0.106 0.000 0.882 255 E CA -0.405 56.075 56.400 0.133 0.000 0.759 255 E CB 1.407 31.156 29.700 0.082 0.000 1.148 255 E HN 0.545 nan 8.360 nan 0.000 0.412 256 L N 4.750 126.062 121.223 0.149 0.000 2.272 256 L HA 0.582 4.929 4.340 0.012 0.000 0.289 256 L C -0.794 176.127 176.870 0.085 0.000 1.032 256 L CA -0.084 54.794 54.840 0.064 0.000 0.810 256 L CB 1.389 43.444 42.059 -0.006 0.000 1.205 256 L HN 0.682 nan 8.230 nan 0.000 0.422 257 T N 2.364 116.955 114.554 0.062 0.000 2.794 257 T HA 0.701 5.058 4.350 0.012 0.000 0.280 257 T C -0.409 174.331 174.700 0.067 0.000 0.987 257 T CA -0.742 61.399 62.100 0.067 0.000 0.993 257 T CB 1.378 70.287 68.868 0.068 0.000 0.939 257 T HN 0.320 nan 8.240 nan 0.000 0.449 258 V N 4.504 124.452 119.914 0.056 0.000 2.409 258 V HA 0.513 4.640 4.120 0.012 0.000 0.291 258 V C -0.851 175.270 176.094 0.046 0.000 1.020 258 V CA -0.820 61.499 62.300 0.032 0.000 0.848 258 V CB 1.135 32.966 31.823 0.013 0.000 0.990 258 V HN 0.729 nan 8.190 nan 0.000 0.430 259 L N 3.880 125.139 121.223 0.059 0.000 2.354 259 L HA 0.607 4.954 4.340 0.012 0.000 0.269 259 L C 0.357 177.255 176.870 0.048 0.000 1.005 259 L CA -0.713 54.186 54.840 0.098 0.000 0.819 259 L CB 1.771 43.974 42.059 0.240 0.000 1.311 259 L HN 0.513 nan 8.230 nan 0.000 0.423 260 E N 1.900 122.131 120.200 0.052 0.000 2.418 260 E HA 0.092 4.450 4.350 0.012 0.000 0.261 260 E C 1.014 177.656 176.600 0.070 0.000 1.070 260 E CA -0.103 56.318 56.400 0.034 0.000 0.931 260 E CB 0.688 30.408 29.700 0.034 0.000 0.954 260 E HN 0.376 nan 8.360 nan 0.000 0.439 261 R N 1.614 122.138 120.500 0.040 0.000 2.112 261 R HA -0.186 4.162 4.340 0.012 0.000 0.242 261 R C -0.675 175.701 176.300 0.126 0.000 1.137 261 R CA 1.775 57.921 56.100 0.077 0.000 0.944 261 R CB -1.464 28.858 30.300 0.036 0.000 0.857 261 R HN 0.404 nan 8.270 nan 0.000 0.435 262 P HA -0.169 nan 4.420 nan 0.000 0.215 262 P C 1.225 178.571 177.300 0.076 0.000 1.163 262 P CA 1.988 65.127 63.100 0.066 0.000 0.894 262 P CB -0.081 31.645 31.700 0.043 0.000 0.791 263 S N -2.872 112.880 115.700 0.086 0.000 2.593 263 S HA 0.031 4.508 4.470 0.012 0.000 0.217 263 S C 1.625 176.286 174.600 0.103 0.000 0.966 263 S CA -0.148 58.094 58.200 0.071 0.000 0.914 263 S CB -1.294 61.939 63.200 0.055 0.000 0.776 263 S HN -0.017 nan 8.310 nan 0.000 0.523 264 F N 2.705 122.653 119.950 -0.003 0.000 2.206 264 F HA 0.065 4.600 4.527 0.012 0.000 0.298 264 F C 2.091 177.888 175.800 -0.005 0.000 1.090 264 F CA 0.689 58.686 58.000 -0.005 0.000 1.323 264 F CB -0.293 38.703 39.000 -0.007 0.000 1.028 264 F HN 0.050 nan 8.300 nan 0.000 0.492 265 V N 0.548 120.504 119.914 0.069 0.000 2.407 265 V HA -0.309 3.818 4.120 0.012 0.000 0.248 265 V C 2.471 178.520 176.094 -0.075 0.000 1.055 265 V CA 2.153 64.444 62.300 -0.015 0.000 1.049 265 V CB -0.799 31.047 31.823 0.038 0.000 0.662 265 V HN 0.270 nan 8.190 nan 0.000 0.455 266 K N 0.404 120.775 120.400 -0.048 0.000 2.026 266 K HA -0.145 4.183 4.320 0.012 0.000 0.208 266 K C 2.147 178.691 176.600 -0.094 0.000 1.048 266 K CA 1.615 57.870 56.287 -0.052 0.000 0.929 266 K CB -0.290 32.198 32.500 -0.021 0.000 0.713 266 K HN 0.440 nan 8.250 nan 0.000 0.439 267 A N 0.367 123.104 122.820 -0.138 0.000 2.067 267 A HA 0.206 4.533 4.320 0.012 0.000 0.217 267 A C 0.916 178.352 177.584 -0.246 0.000 1.156 267 A CA 1.057 52.994 52.037 -0.167 0.000 0.683 267 A CB -0.132 18.779 19.000 -0.149 0.000 0.808 267 A HN 0.421 nan 8.150 nan 0.000 0.455 268 A N 0.000 122.605 122.820 -0.358 0.000 2.254 268 A HA 0.000 4.327 4.320 0.012 0.000 0.244 268 A CA 0.000 51.802 52.037 -0.392 0.000 0.836 268 A CB 0.000 18.520 19.000 -0.799 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486