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 1p3r_1_A DATA FIRST_RESID 32 DATA SEQUENCE MEKTDEYLLA RFKGDGVKYK AKLIGIDDVP DARGDKMSQD SMMKLKGMAA DATA SEQUENCE AGRSQGQHKQ RIWVNISLSG IKIIDEKTGV IEHEHPVNKI SFIARDVTDN DATA SEQUENCE RAFGYVCGGE GQHQFFAIKT GQQAEPLVVD LKDLFQVIYN VKKKEEDK 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 32 M HA 0.000 nan 4.480 nan 0.000 0.227 32 M C 0.000 176.234 176.300 -0.110 0.000 1.140 32 M CA 0.000 55.243 55.300 -0.094 0.000 0.988 32 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 33 E N 1.113 121.250 120.200 -0.106 0.000 2.212 33 E HA 0.603 4.953 4.350 0.001 0.000 0.270 33 E C -1.309 175.209 176.600 -0.136 0.000 0.956 33 E CA -0.972 55.374 56.400 -0.090 0.000 0.825 33 E CB 2.189 31.864 29.700 -0.041 0.000 1.167 33 E HN 0.476 nan 8.360 nan 0.000 0.400 34 K N 2.255 122.598 120.400 -0.096 0.000 2.273 34 K HA 0.137 4.458 4.320 0.001 0.000 0.287 34 K C -0.283 176.367 176.600 0.083 0.000 1.089 34 K CA -0.257 56.006 56.287 -0.040 0.000 0.909 34 K CB 0.762 33.316 32.500 0.090 0.000 1.123 34 K HN 0.664 nan 8.250 nan 0.000 0.473 35 T N -0.788 113.830 114.554 0.105 0.000 2.913 35 T HA 0.111 4.462 4.350 0.001 0.000 0.287 35 T C 0.761 175.543 174.700 0.137 0.000 1.008 35 T CA -0.892 61.270 62.100 0.103 0.000 1.067 35 T CB 1.088 69.999 68.868 0.073 0.000 0.996 35 T HN 0.337 nan 8.240 nan 0.000 0.513 36 D N 0.416 120.873 120.400 0.094 0.000 2.190 36 D HA -0.134 4.506 4.640 0.001 0.000 0.200 36 D C 1.719 178.060 176.300 0.067 0.000 0.992 36 D CA 1.468 55.517 54.000 0.083 0.000 0.854 36 D CB -0.113 40.719 40.800 0.052 0.000 0.936 36 D HN 0.902 nan 8.370 nan 0.000 0.462 37 E N -0.888 119.352 120.200 0.067 0.000 2.072 37 E HA -0.200 4.151 4.350 0.001 0.000 0.191 37 E C 2.060 178.687 176.600 0.046 0.000 0.985 37 E CA 0.487 56.914 56.400 0.046 0.000 0.801 37 E CB -0.143 29.584 29.700 0.046 0.000 0.750 37 E HN 0.420 nan 8.360 nan 0.000 0.452 38 Y N 1.184 121.466 120.300 -0.031 0.000 2.114 38 Y HA -0.197 4.354 4.550 0.001 0.000 0.284 38 Y C 1.927 177.764 175.900 -0.105 0.000 1.143 38 Y CA 1.744 59.808 58.100 -0.061 0.000 1.135 38 Y CB -0.180 38.249 38.460 -0.052 0.000 0.980 38 Y HN 0.008 nan 8.280 nan 0.000 0.499 39 L N -0.389 120.748 121.223 -0.143 0.000 2.042 39 L HA -0.258 4.083 4.340 0.001 0.000 0.210 39 L C 2.421 179.150 176.870 -0.234 0.000 1.076 39 L CA 0.733 55.420 54.840 -0.254 0.000 0.749 39 L CB -0.776 41.354 42.059 0.118 0.000 0.893 39 L HN 0.334 nan 8.230 nan 0.000 0.432 40 L N 0.107 121.281 121.223 -0.082 0.000 2.042 40 L HA -0.197 4.143 4.340 0.001 0.000 0.210 40 L C 2.822 179.622 176.870 -0.117 0.000 1.076 40 L CA 2.201 57.018 54.840 -0.039 0.000 0.749 40 L CB -1.486 40.566 42.059 -0.013 0.000 0.893 40 L HN 0.250 nan 8.230 nan 0.000 0.432 41 A N -0.813 121.886 122.820 -0.200 0.000 1.968 41 A HA -0.197 4.123 4.320 0.001 0.000 0.217 41 A C 2.504 179.899 177.584 -0.315 0.000 1.169 41 A CA 1.255 53.164 52.037 -0.212 0.000 0.638 41 A CB -0.442 18.443 19.000 -0.192 0.000 0.812 41 A HN 0.343 nan 8.150 nan 0.000 0.446 42 R N -1.409 118.754 120.500 -0.562 0.000 2.066 42 R HA -0.091 4.250 4.340 0.001 0.000 0.232 42 R C 0.937 176.908 176.300 -0.548 0.000 1.131 42 R CA 1.748 57.411 56.100 -0.729 0.000 0.955 42 R CB -0.263 29.289 30.300 -1.247 0.000 0.851 42 R HN 0.460 nan 8.270 nan 0.000 0.432 43 F N 0.979 120.848 119.950 -0.136 0.000 2.765 43 F HA 0.212 4.739 4.527 0.001 0.000 0.302 43 F C 0.511 176.265 175.800 -0.077 0.000 1.111 43 F CA -0.234 57.715 58.000 -0.086 0.000 1.359 43 F CB -0.219 38.743 39.000 -0.063 0.000 1.097 43 F HN -0.095 nan 8.300 nan 0.000 0.577 44 K N 0.688 121.105 120.400 0.029 0.000 2.237 44 K HA 0.491 4.812 4.320 0.001 0.000 0.270 44 K C 1.125 177.719 176.600 -0.010 0.000 1.015 44 K CA 0.743 57.032 56.287 0.004 0.000 0.949 44 K CB 0.460 32.940 32.500 -0.032 0.000 0.976 44 K HN 0.269 nan 8.250 nan 0.000 0.472 45 G N 3.190 111.984 108.800 -0.010 0.000 2.565 45 G HA2 -0.332 3.629 3.960 0.001 0.000 0.295 45 G HA3 -0.332 3.629 3.960 0.001 0.000 0.295 45 G C 0.332 175.221 174.900 -0.018 0.000 1.165 45 G CA 0.349 45.437 45.100 -0.021 0.000 0.977 45 G HN 0.756 nan 8.290 nan 0.000 0.546 46 D N 3.165 123.545 120.400 -0.033 0.000 2.363 46 D HA 0.314 4.954 4.640 0.001 0.000 0.226 46 D C 1.918 178.205 176.300 -0.021 0.000 1.020 46 D CA 1.992 55.968 54.000 -0.039 0.000 0.892 46 D CB -0.407 40.352 40.800 -0.070 0.000 0.900 46 D HN 1.303 nan 8.370 nan 0.000 0.531 47 G N 0.849 109.651 108.800 0.004 0.000 2.602 47 G HA2 -0.326 3.635 3.960 0.001 0.000 0.306 47 G HA3 -0.326 3.635 3.960 0.001 0.000 0.306 47 G C 0.364 175.270 174.900 0.011 0.000 1.301 47 G CA 0.963 46.099 45.100 0.060 0.000 0.974 47 G HN 0.383 nan 8.290 nan 0.000 0.547 48 V N -2.174 117.789 119.914 0.082 0.000 2.975 48 V HA 0.900 5.020 4.120 0.001 0.000 0.318 48 V C 0.075 176.154 176.094 -0.025 0.000 1.077 48 V CA -0.174 62.117 62.300 -0.016 0.000 1.000 48 V CB 1.791 33.627 31.823 0.021 0.000 1.066 48 V HN 1.086 nan 8.190 nan 0.000 0.452 49 K N 1.279 121.577 120.400 -0.169 0.000 2.468 49 K HA 0.599 4.920 4.320 0.001 0.000 0.252 49 K C -2.308 174.272 176.600 -0.034 0.000 0.932 49 K CA -0.647 55.611 56.287 -0.048 0.000 0.794 49 K CB 2.187 34.557 32.500 -0.218 0.000 1.241 49 K HN 0.810 nan 8.250 nan 0.000 0.428 50 Y N 1.603 122.138 120.300 0.392 0.000 2.425 50 Y HA 0.305 4.856 4.550 0.001 0.000 0.344 50 Y C -0.173 175.952 175.900 0.376 0.000 0.969 50 Y CA -0.815 57.508 58.100 0.371 0.000 1.052 50 Y CB 2.070 40.660 38.460 0.217 0.000 1.215 50 Y HN 0.410 nan 8.280 nan 0.000 0.451 51 K N 2.306 122.869 120.400 0.272 0.000 2.276 51 K HA 0.779 5.100 4.320 0.001 0.000 0.283 51 K C -0.751 175.813 176.600 -0.060 0.000 1.044 51 K CA 0.061 56.188 56.287 -0.267 0.000 0.944 51 K CB 0.495 32.741 32.500 -0.423 0.000 1.012 51 K HN 0.873 nan 8.250 nan 0.000 0.472 52 A N 3.842 126.593 122.820 -0.115 0.000 2.588 52 A HA 0.561 4.882 4.320 0.001 0.000 0.309 52 A C -1.623 175.933 177.584 -0.046 0.000 1.173 52 A CA -0.867 51.160 52.037 -0.017 0.000 0.631 52 A CB 1.165 20.218 19.000 0.088 0.000 1.364 52 A HN 0.645 nan 8.150 nan 0.000 0.526 53 K N -0.346 120.050 120.400 -0.007 0.000 2.464 53 K HA 0.552 4.872 4.320 0.001 0.000 0.253 53 K C -1.749 174.852 176.600 0.002 0.000 0.933 53 K CA -0.752 55.530 56.287 -0.008 0.000 0.801 53 K CB 2.480 34.975 32.500 -0.008 0.000 1.271 53 K HN 0.472 nan 8.250 nan 0.000 0.430 54 L N 4.551 125.781 121.223 0.012 0.000 2.283 54 L HA 0.258 4.599 4.340 0.001 0.000 0.287 54 L C 0.574 177.430 176.870 -0.023 0.000 1.073 54 L CA 0.369 55.211 54.840 0.002 0.000 0.822 54 L CB 0.084 42.170 42.059 0.045 0.000 1.186 54 L HN 0.756 nan 8.230 nan 0.000 0.436 55 I N 3.877 124.414 120.570 -0.055 0.000 2.252 55 I HA 0.126 4.296 4.170 0.001 0.000 0.245 55 I C 1.259 177.340 176.117 -0.060 0.000 1.102 55 I CA 1.026 62.298 61.300 -0.048 0.000 1.385 55 I CB -0.423 37.546 38.000 -0.051 0.000 1.064 55 I HN 0.798 nan 8.210 nan 0.000 0.414 56 G N 0.286 109.020 108.800 -0.109 0.000 2.320 56 G HA2 0.429 4.390 3.960 0.001 0.000 0.297 56 G HA3 0.429 4.390 3.960 0.001 0.000 0.297 56 G C -1.593 173.140 174.900 -0.278 0.000 1.344 56 G CA -0.772 44.245 45.100 -0.139 0.000 0.851 56 G HN -0.038 nan 8.290 nan 0.000 0.567 57 I N 0.346 120.728 120.570 -0.313 0.000 2.545 57 I HA 0.581 4.752 4.170 0.001 0.000 0.292 57 I C -1.417 174.531 176.117 -0.282 0.000 1.040 57 I CA -0.652 60.331 61.300 -0.529 0.000 1.068 57 I CB 2.557 40.135 38.000 -0.704 0.000 1.251 57 I HN 0.509 nan 8.210 nan 0.000 0.424 58 D N 3.875 124.141 120.400 -0.222 0.000 2.964 58 D HA 0.257 4.897 4.640 0.001 0.000 0.234 58 D C -1.322 174.952 176.300 -0.044 0.000 1.223 58 D CA -0.406 53.544 54.000 -0.082 0.000 0.889 58 D CB 1.902 42.700 40.800 -0.003 0.000 1.609 58 D HN 0.302 nan 8.370 nan 0.000 0.523 59 D N 1.930 122.310 120.400 -0.032 0.000 2.390 59 D HA 0.279 4.919 4.640 0.001 0.000 0.249 59 D C 0.144 176.456 176.300 0.020 0.000 1.144 59 D CA 0.094 54.097 54.000 0.005 0.000 0.880 59 D CB 1.474 42.275 40.800 0.001 0.000 1.182 59 D HN 0.238 nan 8.370 nan 0.000 0.451 60 V N 0.490 120.439 119.914 0.058 0.000 2.914 60 V HA 0.444 4.564 4.120 0.001 0.000 0.314 60 V C -1.875 174.258 176.094 0.064 0.000 1.084 60 V CA -1.569 60.752 62.300 0.035 0.000 0.963 60 V CB 2.138 33.971 31.823 0.018 0.000 1.025 60 V HN 0.266 nan 8.190 nan 0.000 0.432 61 P HA 0.048 nan 4.420 nan 0.000 0.219 61 P C -0.135 177.187 177.300 0.036 0.000 1.150 61 P CA 1.076 64.196 63.100 0.032 0.000 0.814 61 P CB 0.377 32.070 31.700 -0.011 0.000 0.787 62 D N -1.635 118.713 120.400 -0.086 0.000 2.533 62 D HA 0.386 5.026 4.640 0.001 0.000 0.247 62 D C 0.593 176.518 176.300 -0.626 0.000 1.056 62 D CA -0.635 53.205 54.000 -0.268 0.000 1.054 62 D CB 1.810 42.483 40.800 -0.210 0.000 1.400 62 D HN -0.179 nan 8.370 nan 0.000 0.533 63 A N 0.268 122.603 122.820 -0.808 0.000 2.123 63 A HA 0.088 4.409 4.320 0.001 0.000 0.214 63 A C 0.819 178.216 177.584 -0.312 0.000 1.152 63 A CA 0.930 52.545 52.037 -0.704 0.000 0.728 63 A CB 0.181 18.924 19.000 -0.427 0.000 0.814 63 A HN 0.372 nan 8.150 nan 0.000 0.464 64 R N -2.804 117.451 120.500 -0.409 0.000 2.781 64 R HA 0.577 4.918 4.340 0.001 0.000 0.269 64 R C -0.916 174.919 176.300 -0.775 0.000 1.025 64 R CA -0.198 55.453 56.100 -0.750 0.000 0.914 64 R CB 1.999 31.930 30.300 -0.615 0.000 1.236 64 R HN 0.534 nan 8.270 nan 0.000 0.465 65 G N 1.060 109.132 108.800 -1.213 0.000 2.380 65 G HA2 -0.030 3.931 3.960 0.001 0.000 0.250 65 G HA3 -0.030 3.931 3.960 0.001 0.000 0.250 65 G C -0.764 173.942 174.900 -0.324 0.000 1.578 65 G CA -0.725 44.023 45.100 -0.586 0.000 0.974 65 G HN 0.530 nan 8.290 nan 0.000 0.680 66 D N 0.872 121.207 120.400 -0.108 0.000 2.097 66 D HA -0.050 4.591 4.640 0.001 0.000 0.197 66 D C 2.317 178.607 176.300 -0.018 0.000 0.984 66 D CA 0.820 54.859 54.000 0.064 0.000 0.826 66 D CB 0.236 41.078 40.800 0.071 0.000 0.973 66 D HN 0.315 nan 8.370 nan 0.000 0.460 67 K N 0.786 121.147 120.400 -0.064 0.000 2.025 67 K HA -0.051 4.269 4.320 0.001 0.000 0.207 67 K C 2.068 178.596 176.600 -0.120 0.000 1.049 67 K CA 0.543 56.783 56.287 -0.078 0.000 0.933 67 K CB -0.546 31.910 32.500 -0.073 0.000 0.714 67 K HN 0.214 nan 8.250 nan 0.000 0.438 68 M N 0.282 119.791 119.600 -0.152 0.000 2.117 68 M HA -0.176 4.305 4.480 0.001 0.000 0.262 68 M C 1.852 177.981 176.300 -0.285 0.000 1.065 68 M CA 1.765 56.950 55.300 -0.191 0.000 1.114 68 M CB -0.029 32.452 32.600 -0.198 0.000 1.361 68 M HN -0.043 nan 8.290 nan 0.000 0.408 69 S N 0.300 115.827 115.700 -0.289 0.000 2.368 69 S HA -0.212 4.258 4.470 0.001 0.000 0.224 69 S C 1.737 176.032 174.600 -0.508 0.000 1.029 69 S CA 1.576 59.454 58.200 -0.536 0.000 0.988 69 S CB -0.391 62.742 63.200 -0.112 0.000 0.838 69 S HN 0.623 nan 8.310 nan 0.000 0.462 70 Q N 0.980 120.647 119.800 -0.222 0.000 2.050 70 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 70 Q C 1.192 177.097 176.000 -0.158 0.000 0.980 70 Q CA 1.654 57.374 55.803 -0.138 0.000 0.840 70 Q CB -0.175 28.523 28.738 -0.066 0.000 0.898 70 Q HN 0.351 nan 8.270 nan 0.000 0.424 71 D N -0.090 120.209 120.400 -0.168 0.000 2.123 71 D HA -0.123 4.518 4.640 0.001 0.000 0.196 71 D C 2.046 178.250 176.300 -0.160 0.000 0.992 71 D CA 1.450 55.367 54.000 -0.138 0.000 0.833 71 D CB -0.262 40.462 40.800 -0.126 0.000 0.954 71 D HN 0.154 nan 8.370 nan 0.000 0.455 72 S N 0.129 115.665 115.700 -0.272 0.000 2.356 72 S HA -0.161 4.310 4.470 0.001 0.000 0.223 72 S C 1.812 176.339 174.600 -0.122 0.000 1.032 72 S CA 1.047 59.098 58.200 -0.248 0.000 1.005 72 S CB -0.184 62.729 63.200 -0.479 0.000 0.867 72 S HN 0.172 nan 8.310 nan 0.000 0.449 73 M N 1.441 120.944 119.600 -0.161 0.000 2.108 73 M HA -0.023 4.457 4.480 0.001 0.000 0.261 73 M C 1.781 178.093 176.300 0.019 0.000 1.066 73 M CA 1.610 56.950 55.300 0.066 0.000 1.107 73 M CB -0.543 32.113 32.600 0.094 0.000 1.356 73 M HN 0.154 nan 8.290 nan 0.000 0.406 74 M N -0.410 119.174 119.600 -0.026 0.000 2.132 74 M HA -0.162 4.319 4.480 0.001 0.000 0.263 74 M C 2.210 178.499 176.300 -0.018 0.000 1.065 74 M CA 1.668 56.958 55.300 -0.018 0.000 1.122 74 M CB -1.378 31.204 32.600 -0.029 0.000 1.365 74 M HN 0.393 nan 8.290 nan 0.000 0.411 75 K N 0.674 121.056 120.400 -0.030 0.000 2.057 75 K HA -0.102 4.219 4.320 0.001 0.000 0.206 75 K C 1.993 178.584 176.600 -0.016 0.000 1.050 75 K CA 1.034 57.306 56.287 -0.027 0.000 0.935 75 K CB -0.055 32.423 32.500 -0.037 0.000 0.715 75 K HN 0.250 nan 8.250 nan 0.000 0.439 76 L N 0.792 122.012 121.223 -0.004 0.000 2.083 76 L HA -0.165 4.176 4.340 0.001 0.000 0.209 76 L C 2.437 179.306 176.870 -0.002 0.000 1.083 76 L CA 1.318 56.157 54.840 -0.002 0.000 0.752 76 L CB -0.275 41.794 42.059 0.018 0.000 0.899 76 L HN 0.158 nan 8.230 nan 0.000 0.433 77 K N -0.084 120.319 120.400 0.006 0.000 2.148 77 K HA -0.078 4.243 4.320 0.001 0.000 0.204 77 K C 2.144 178.744 176.600 -0.001 0.000 1.050 77 K CA 1.066 57.357 56.287 0.006 0.000 0.942 77 K CB -0.316 32.191 32.500 0.013 0.000 0.724 77 K HN 0.378 nan 8.250 nan 0.000 0.446 78 G N 1.187 109.984 108.800 -0.005 0.000 2.418 78 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 78 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 78 G C 1.468 176.362 174.900 -0.012 0.000 1.158 78 G CA 0.680 45.775 45.100 -0.009 0.000 0.771 78 G HN 0.132 nan 8.290 nan 0.000 0.545 79 M N 0.778 120.369 119.600 -0.014 0.000 2.132 79 M HA 0.044 4.525 4.480 0.001 0.000 0.263 79 M C 3.026 179.314 176.300 -0.019 0.000 1.065 79 M CA 1.361 56.649 55.300 -0.019 0.000 1.122 79 M CB -0.170 32.417 32.600 -0.022 0.000 1.365 79 M HN 0.297 nan 8.290 nan 0.000 0.411 80 A N 0.275 123.086 122.820 -0.015 0.000 1.972 80 A HA -0.029 4.292 4.320 0.001 0.000 0.219 80 A C 2.332 179.910 177.584 -0.010 0.000 1.169 80 A CA 1.827 53.856 52.037 -0.012 0.000 0.635 80 A CB -0.818 18.180 19.000 -0.003 0.000 0.810 80 A HN 0.500 nan 8.150 nan 0.000 0.446 81 A N -0.212 122.605 122.820 -0.006 0.000 1.929 81 A HA 0.256 4.576 4.320 0.001 0.000 0.216 81 A C 2.469 180.045 177.584 -0.014 0.000 1.176 81 A CA 1.717 53.752 52.037 -0.004 0.000 0.628 81 A CB -0.905 18.095 19.000 -0.000 0.000 0.816 81 A HN 0.991 nan 8.150 nan 0.000 0.444 82 A N -0.357 122.452 122.820 -0.018 0.000 1.933 82 A HA 0.108 4.429 4.320 0.001 0.000 0.218 82 A C 2.352 179.915 177.584 -0.035 0.000 1.175 82 A CA 1.929 53.952 52.037 -0.023 0.000 0.628 82 A CB -1.260 17.727 19.000 -0.021 0.000 0.814 82 A HN 0.676 nan 8.150 nan 0.000 0.444 83 G N -0.935 107.840 108.800 -0.043 0.000 2.402 83 G HA2 -0.210 3.750 3.960 0.001 0.000 0.216 83 G HA3 -0.210 3.750 3.960 0.001 0.000 0.216 83 G C 1.719 176.556 174.900 -0.105 0.000 1.162 83 G CA 0.827 45.887 45.100 -0.067 0.000 0.777 83 G HN 0.507 nan 8.290 nan 0.000 0.539 84 R N 0.957 121.404 120.500 -0.089 0.000 2.120 84 R HA -0.103 4.237 4.340 0.001 0.000 0.234 84 R C 2.713 178.967 176.300 -0.076 0.000 1.123 84 R CA 1.706 57.740 56.100 -0.109 0.000 0.975 84 R CB -0.267 30.034 30.300 0.001 0.000 0.866 84 R HN 0.482 nan 8.270 nan 0.000 0.446 85 S N -0.367 115.306 115.700 -0.044 0.000 2.515 85 S HA -0.034 4.436 4.470 0.001 0.000 0.231 85 S C 1.116 175.693 174.600 -0.038 0.000 0.987 85 S CA 0.490 58.674 58.200 -0.027 0.000 0.936 85 S CB 0.322 63.512 63.200 -0.017 0.000 0.766 85 S HN 0.283 nan 8.310 nan 0.000 0.528 86 Q N 0.231 119.992 119.800 -0.065 0.000 2.157 86 Q HA 0.335 4.676 4.340 0.001 0.000 0.229 86 Q C 1.111 177.055 176.000 -0.094 0.000 0.827 86 Q CA 0.430 56.196 55.803 -0.062 0.000 1.055 86 Q CB 0.435 29.140 28.738 -0.055 0.000 1.157 86 Q HN 0.707 nan 8.270 nan 0.000 0.482 87 G N 1.264 109.982 108.800 -0.138 0.000 2.159 87 G HA2 -0.295 3.665 3.960 0.001 0.000 0.256 87 G HA3 -0.295 3.665 3.960 0.001 0.000 0.256 87 G C 0.068 174.722 174.900 -0.411 0.000 0.977 87 G CA 0.073 45.053 45.100 -0.199 0.000 0.652 87 G HN 0.378 nan 8.290 nan 0.000 0.531 88 Q N 0.751 120.311 119.800 -0.400 0.000 2.257 88 Q HA 0.572 4.913 4.340 0.001 0.000 0.255 88 Q C -0.261 175.428 176.000 -0.519 0.000 0.920 88 Q CA -0.540 55.048 55.803 -0.358 0.000 0.927 88 Q CB 1.159 29.799 28.738 -0.164 0.000 1.229 88 Q HN 0.555 nan 8.270 nan 0.000 0.433 89 H N 0.936 120.003 119.070 -0.005 0.000 2.670 89 H HA 0.340 4.897 4.556 0.001 0.000 0.361 89 H C -0.388 174.936 175.328 -0.007 0.000 1.169 89 H CA -0.809 55.235 56.048 -0.007 0.000 1.198 89 H CB 1.268 31.025 29.762 -0.007 0.000 1.700 89 H HN 0.400 nan 8.280 nan 0.000 0.542 90 K N 1.059 121.529 120.400 0.117 0.000 2.319 90 K HA 0.015 4.335 4.320 0.001 0.000 0.265 90 K C 0.522 177.153 176.600 0.052 0.000 1.000 90 K CA -0.172 56.148 56.287 0.056 0.000 0.943 90 K CB 0.903 33.425 32.500 0.036 0.000 0.950 90 K HN 0.473 nan 8.250 nan 0.000 0.485 91 Q N 2.976 122.798 119.800 0.037 0.000 2.297 91 Q HA -0.016 4.325 4.340 0.001 0.000 0.267 91 Q C -0.620 175.387 176.000 0.013 0.000 1.006 91 Q CA -0.254 55.569 55.803 0.033 0.000 0.896 91 Q CB 0.647 29.412 28.738 0.044 0.000 1.186 91 Q HN 0.329 nan 8.270 nan 0.000 0.392 92 R N 4.981 125.475 120.500 -0.010 0.000 2.389 92 R HA 0.345 4.686 4.340 0.001 0.000 0.295 92 R C 0.164 176.421 176.300 -0.071 0.000 1.075 92 R CA 0.083 56.145 56.100 -0.063 0.000 1.005 92 R CB -0.067 30.178 30.300 -0.091 0.000 0.987 92 R HN 0.665 nan 8.270 nan 0.000 0.452 93 I N -2.025 118.479 120.570 -0.110 0.000 3.354 93 I HA 0.591 4.762 4.170 0.001 0.000 0.316 93 I C -1.354 174.665 176.117 -0.164 0.000 1.182 93 I CA -1.482 59.784 61.300 -0.056 0.000 0.942 93 I CB 1.970 40.011 38.000 0.068 0.000 1.299 93 I HN 0.381 nan 8.210 nan 0.000 0.473 94 W N 1.471 122.828 121.300 0.094 0.000 2.632 94 W HA 0.693 5.354 4.660 0.001 0.000 0.328 94 W C -1.128 175.468 176.519 0.127 0.000 1.044 94 W CA -0.902 56.506 57.345 0.105 0.000 1.225 94 W CB 2.193 31.698 29.460 0.073 0.000 1.396 94 W HN 0.139 nan 8.180 nan 0.000 0.499 95 V N 4.445 124.629 119.914 0.451 0.000 2.328 95 V HA 0.207 4.327 4.120 0.001 0.000 0.278 95 V C -0.112 176.193 176.094 0.351 0.000 1.021 95 V CA -0.930 61.580 62.300 0.350 0.000 0.838 95 V CB 0.752 32.783 31.823 0.348 0.000 0.999 95 V HN 0.480 nan 8.190 nan 0.000 0.447 96 N N 5.609 124.449 118.700 0.232 0.000 2.419 96 N HA 0.504 5.245 4.740 0.001 0.000 0.277 96 N C -1.100 174.482 175.510 0.119 0.000 1.006 96 N CA -0.330 52.813 53.050 0.155 0.000 0.923 96 N CB 1.435 39.969 38.487 0.079 0.000 1.140 96 N HN 0.576 nan 8.380 nan 0.000 0.488 97 I N 2.255 122.909 120.570 0.141 0.000 2.406 97 I HA 0.282 4.453 4.170 0.001 0.000 0.290 97 I C 0.187 176.362 176.117 0.096 0.000 0.999 97 I CA -0.343 61.007 61.300 0.083 0.000 1.124 97 I CB 1.646 39.722 38.000 0.127 0.000 1.289 97 I HN 0.560 nan 8.210 nan 0.000 0.441 98 S N 5.131 120.827 115.700 -0.007 0.000 2.757 98 S HA 0.401 4.872 4.470 0.001 0.000 0.285 98 S C 0.136 174.699 174.600 -0.062 0.000 1.196 98 S CA -0.765 57.463 58.200 0.047 0.000 0.856 98 S CB 1.049 64.279 63.200 0.050 0.000 1.212 98 S HN 0.297 nan 8.310 nan 0.000 0.516 99 L N 1.732 122.953 121.223 -0.003 0.000 2.265 99 L HA 0.107 4.447 4.340 0.001 0.000 0.215 99 L C 2.458 179.280 176.870 -0.081 0.000 1.117 99 L CA 1.627 56.437 54.840 -0.050 0.000 0.782 99 L CB -1.783 40.273 42.059 -0.006 0.000 0.914 99 L HN 0.805 nan 8.230 nan 0.000 0.441 100 S N -0.971 114.693 115.700 -0.060 0.000 2.522 100 S HA 0.340 4.811 4.470 0.001 0.000 0.227 100 S C 1.288 175.840 174.600 -0.079 0.000 0.986 100 S CA 0.573 58.738 58.200 -0.059 0.000 0.929 100 S CB 0.138 63.315 63.200 -0.038 0.000 0.769 100 S HN 0.646 nan 8.310 nan 0.000 0.529 101 G N 1.263 109.996 108.800 -0.112 0.000 2.501 101 G HA2 -0.132 3.828 3.960 0.001 0.000 0.213 101 G HA3 -0.132 3.828 3.960 0.001 0.000 0.213 101 G C -0.883 173.960 174.900 -0.095 0.000 1.158 101 G CA -0.607 44.416 45.100 -0.128 0.000 1.079 101 G HN 0.294 nan 8.290 nan 0.000 0.586 102 I N 1.214 121.738 120.570 -0.077 0.000 2.441 102 I HA 0.518 4.689 4.170 0.001 0.000 0.295 102 I C -0.006 176.075 176.117 -0.060 0.000 0.994 102 I CA -0.643 60.617 61.300 -0.065 0.000 1.144 102 I CB 2.014 39.932 38.000 -0.137 0.000 1.314 102 I HN 0.329 nan 8.210 nan 0.000 0.445 103 K N 6.220 126.613 120.400 -0.012 0.000 2.345 103 K HA 0.563 4.883 4.320 0.001 0.000 0.255 103 K C -1.182 175.455 176.600 0.061 0.000 0.934 103 K CA -0.778 55.502 56.287 -0.010 0.000 0.801 103 K CB 2.334 34.839 32.500 0.008 0.000 1.137 103 K HN 0.360 nan 8.250 nan 0.000 0.424 104 I N 5.359 125.969 120.570 0.066 0.000 2.312 104 I HA 0.350 4.521 4.170 0.001 0.000 0.290 104 I C -0.018 176.191 176.117 0.154 0.000 1.008 104 I CA -0.468 60.926 61.300 0.157 0.000 1.226 104 I CB 0.632 38.770 38.000 0.230 0.000 1.371 104 I HN 0.503 nan 8.210 nan 0.000 0.468 105 I N 4.466 125.152 120.570 0.194 0.000 2.474 105 I HA 0.225 4.396 4.170 0.001 0.000 0.294 105 I C 0.019 176.257 176.117 0.201 0.000 1.005 105 I CA -0.860 60.552 61.300 0.187 0.000 1.113 105 I CB 2.299 40.431 38.000 0.219 0.000 1.289 105 I HN 0.437 nan 8.210 nan 0.000 0.436 106 D N 4.268 124.755 120.400 0.145 0.000 2.383 106 D HA -0.033 4.608 4.640 0.001 0.000 0.252 106 D C 1.068 177.462 176.300 0.157 0.000 1.166 106 D CA 0.327 54.397 54.000 0.116 0.000 0.879 106 D CB 1.083 41.930 40.800 0.079 0.000 1.164 106 D HN 0.559 nan 8.370 nan 0.000 0.462 107 E N 3.040 123.297 120.200 0.095 0.000 2.150 107 E HA -0.200 4.151 4.350 0.001 0.000 0.193 107 E C 1.263 177.940 176.600 0.129 0.000 0.985 107 E CA 0.671 57.134 56.400 0.105 0.000 0.814 107 E CB 0.299 29.914 29.700 -0.142 0.000 0.752 107 E HN 0.335 nan 8.360 nan 0.000 0.466 108 K N -0.017 120.428 120.400 0.075 0.000 2.031 108 K HA -0.073 4.248 4.320 0.001 0.000 0.205 108 K C 2.263 178.906 176.600 0.072 0.000 1.049 108 K CA 1.821 58.147 56.287 0.065 0.000 0.939 108 K CB -0.292 32.233 32.500 0.041 0.000 0.717 108 K HN 0.279 nan 8.250 nan 0.000 0.438 109 T N -3.999 110.596 114.554 0.069 0.000 3.040 109 T HA 0.155 4.506 4.350 0.001 0.000 0.252 109 T C 1.358 176.097 174.700 0.065 0.000 1.064 109 T CA 1.013 63.147 62.100 0.058 0.000 1.110 109 T CB 0.355 69.249 68.868 0.042 0.000 0.921 109 T HN 0.310 nan 8.240 nan 0.000 0.480 110 G N 0.893 109.749 108.800 0.093 0.000 2.176 110 G HA2 -0.219 3.741 3.960 0.001 0.000 0.253 110 G HA3 -0.219 3.741 3.960 0.001 0.000 0.253 110 G C 0.084 175.020 174.900 0.060 0.000 0.979 110 G CA -0.036 45.117 45.100 0.088 0.000 0.641 110 G HN 0.715 nan 8.290 nan 0.000 0.530 111 V N 1.916 121.861 119.914 0.052 0.000 2.637 111 V HA 0.291 4.412 4.120 0.001 0.000 0.296 111 V C 1.307 177.419 176.094 0.029 0.000 1.046 111 V CA -0.025 62.292 62.300 0.028 0.000 1.066 111 V CB 1.282 33.116 31.823 0.017 0.000 0.968 111 V HN 0.310 nan 8.190 nan 0.000 0.483 112 I N 4.330 124.904 120.570 0.007 0.000 2.347 112 I HA 0.116 4.287 4.170 0.001 0.000 0.294 112 I C 1.183 177.273 176.117 -0.046 0.000 1.090 112 I CA -0.011 61.288 61.300 -0.002 0.000 1.314 112 I CB 0.831 38.823 38.000 -0.014 0.000 1.423 112 I HN 0.684 nan 8.210 nan 0.000 0.503 113 E N 4.673 124.845 120.200 -0.048 0.000 2.076 113 E HA 0.015 4.366 4.350 0.001 0.000 0.190 113 E C -0.043 176.271 176.600 -0.478 0.000 0.979 113 E CA 1.458 57.742 56.400 -0.194 0.000 0.807 113 E CB 0.311 29.983 29.700 -0.046 0.000 0.761 113 E HN 0.474 nan 8.360 nan 0.000 0.454 114 H N -1.280 117.760 119.070 -0.050 0.000 2.996 114 H HA 0.398 4.955 4.556 0.001 0.000 0.368 114 H C -0.968 174.164 175.328 -0.326 0.000 1.185 114 H CA -0.643 55.291 56.048 -0.190 0.000 1.160 114 H CB 1.692 31.286 29.762 -0.279 0.000 1.820 114 H HN -0.002 nan 8.280 nan 0.000 0.547 115 E N 1.853 121.889 120.200 -0.273 0.000 2.265 115 E HA 0.268 4.618 4.350 0.001 0.000 0.262 115 E C -1.532 174.934 176.600 -0.223 0.000 0.889 115 E CA -0.573 55.689 56.400 -0.230 0.000 0.789 115 E CB 1.255 30.905 29.700 -0.084 0.000 1.221 115 E HN 0.676 nan 8.360 nan 0.000 0.414 116 H N 4.507 123.564 119.070 -0.022 0.000 2.685 116 H HA 0.320 4.877 4.556 0.001 0.000 0.307 116 H C -2.335 172.963 175.328 -0.050 0.000 1.017 116 H CA -2.337 53.691 56.048 -0.032 0.000 1.237 116 H CB 1.370 31.099 29.762 -0.054 0.000 1.409 116 H HN 0.308 nan 8.280 nan 0.000 0.488 117 P HA -0.106 nan 4.420 nan 0.000 0.269 117 P C 1.037 178.313 177.300 -0.040 0.000 1.209 117 P CA -0.030 63.070 63.100 -0.001 0.000 0.776 117 P CB 1.172 32.877 31.700 0.009 0.000 0.876 118 V N 2.419 122.248 119.914 -0.143 0.000 2.380 118 V HA -0.298 3.823 4.120 0.001 0.000 0.251 118 V C 1.746 177.712 176.094 -0.212 0.000 1.063 118 V CA 2.602 64.716 62.300 -0.310 0.000 1.055 118 V CB -1.540 29.974 31.823 -0.514 0.000 0.657 118 V HN 0.699 nan 8.190 nan 0.000 0.455 119 N N -0.371 118.264 118.700 -0.109 0.000 2.571 119 N HA -0.096 4.644 4.740 0.001 0.000 0.189 119 N C 1.307 176.844 175.510 0.044 0.000 1.154 119 N CA 0.658 53.693 53.050 -0.025 0.000 0.907 119 N CB -0.111 38.366 38.487 -0.016 0.000 0.977 119 N HN 0.272 nan 8.380 nan 0.000 0.449 120 K N 0.049 120.482 120.400 0.056 0.000 2.355 120 K HA 0.281 4.602 4.320 0.001 0.000 0.198 120 K C -0.127 176.554 176.600 0.136 0.000 1.039 120 K CA -0.112 56.230 56.287 0.091 0.000 1.075 120 K CB 0.837 33.385 32.500 0.079 0.000 0.870 120 K HN 0.307 nan 8.250 nan 0.000 0.540 121 I N 2.358 123.035 120.570 0.179 0.000 2.297 121 I HA -0.005 4.166 4.170 0.001 0.000 0.291 121 I C 1.211 177.518 176.117 0.316 0.000 1.033 121 I CA -0.061 61.397 61.300 0.264 0.000 1.253 121 I CB 1.348 39.543 38.000 0.325 0.000 1.396 121 I HN -0.025 nan 8.210 nan 0.000 0.476 122 S N 5.840 121.705 115.700 0.275 0.000 2.503 122 S HA 0.197 4.668 4.470 0.001 0.000 0.215 122 S C 0.056 174.835 174.600 0.298 0.000 1.003 122 S CA -0.048 58.303 58.200 0.251 0.000 0.910 122 S CB 0.252 63.576 63.200 0.207 0.000 0.790 122 S HN 0.473 nan 8.310 nan 0.000 0.514 123 F N 0.701 120.701 119.950 0.084 0.000 2.635 123 F HA 0.564 5.092 4.527 0.001 0.000 0.314 123 F C -1.995 173.864 175.800 0.099 0.000 1.119 123 F CA -1.577 56.451 58.000 0.047 0.000 1.000 123 F CB 1.293 40.330 39.000 0.062 0.000 1.278 123 F HN -0.041 nan 8.300 nan 0.000 0.446 124 I N 5.196 125.406 120.570 -0.600 0.000 2.339 124 I HA 0.626 4.796 4.170 0.001 0.000 0.290 124 I C -0.421 175.321 176.117 -0.625 0.000 0.994 124 I CA -0.796 60.275 61.300 -0.382 0.000 1.191 124 I CB 1.576 39.364 38.000 -0.354 0.000 1.343 124 I HN 0.737 nan 8.210 nan 0.000 0.458 125 A N 7.110 129.841 122.820 -0.147 0.000 2.273 125 A HA 0.602 4.922 4.320 0.001 0.000 0.315 125 A C -0.150 177.521 177.584 0.145 0.000 1.256 125 A CA -0.613 51.417 52.037 -0.011 0.000 0.851 125 A CB 0.568 19.778 19.000 0.349 0.000 1.172 125 A HN 0.746 nan 8.150 nan 0.000 0.508 126 R N 1.265 121.800 120.500 0.059 0.000 2.539 126 R HA 0.241 4.582 4.340 0.001 0.000 0.275 126 R C -0.844 175.529 176.300 0.122 0.000 1.077 126 R CA -0.170 55.985 56.100 0.092 0.000 1.097 126 R CB 0.671 30.985 30.300 0.023 0.000 1.018 126 R HN 0.718 nan 8.270 nan 0.000 0.483 127 D N 3.006 123.486 120.400 0.134 0.000 2.454 127 D HA 0.018 4.659 4.640 0.001 0.000 0.225 127 D C 0.646 176.990 176.300 0.073 0.000 1.081 127 D CA -0.182 53.884 54.000 0.111 0.000 0.864 127 D CB 1.560 42.434 40.800 0.124 0.000 1.040 127 D HN 0.239 nan 8.370 nan 0.000 0.517 128 V N 3.764 123.710 119.914 0.054 0.000 2.867 128 V HA -0.170 3.951 4.120 0.001 0.000 0.260 128 V C 1.921 178.034 176.094 0.032 0.000 1.099 128 V CA 2.739 65.061 62.300 0.037 0.000 1.122 128 V CB -0.468 31.372 31.823 0.029 0.000 0.708 128 V HN 0.781 nan 8.190 nan 0.000 0.490 129 T N -3.319 111.257 114.554 0.035 0.000 3.081 129 T HA 0.090 4.441 4.350 0.001 0.000 0.250 129 T C 0.432 175.152 174.700 0.033 0.000 1.100 129 T CA 0.337 62.454 62.100 0.029 0.000 1.038 129 T CB 0.035 68.918 68.868 0.024 0.000 0.962 129 T HN 0.460 nan 8.240 nan 0.000 0.516 130 D N 0.182 120.608 120.400 0.043 0.000 2.890 130 D HA 0.311 4.952 4.640 0.001 0.000 0.233 130 D C -0.145 176.185 176.300 0.052 0.000 1.306 130 D CA -0.560 53.468 54.000 0.046 0.000 0.929 130 D CB 1.408 42.239 40.800 0.053 0.000 1.512 130 D HN 0.091 nan 8.370 nan 0.000 0.568 131 N N 1.395 120.119 118.700 0.041 0.000 2.512 131 N HA 0.005 4.746 4.740 0.001 0.000 0.183 131 N C 0.577 176.115 175.510 0.046 0.000 1.073 131 N CA 0.446 53.518 53.050 0.037 0.000 0.911 131 N CB 0.578 39.081 38.487 0.026 0.000 0.964 131 N HN 0.095 nan 8.380 nan 0.000 0.447 132 R N 0.303 120.838 120.500 0.057 0.000 2.748 132 R HA 0.446 4.786 4.340 0.001 0.000 0.395 132 R C -1.034 175.327 176.300 0.101 0.000 1.128 132 R CA -0.211 55.931 56.100 0.070 0.000 1.042 132 R CB 1.216 31.547 30.300 0.051 0.000 1.392 132 R HN -0.011 nan 8.270 nan 0.000 0.582 133 A N 0.936 123.837 122.820 0.136 0.000 2.594 133 A HA 0.774 5.094 4.320 0.001 0.000 0.295 133 A C -1.257 176.486 177.584 0.265 0.000 1.071 133 A CA -0.766 51.364 52.037 0.154 0.000 0.685 133 A CB 1.328 20.376 19.000 0.081 0.000 1.285 133 A HN 0.295 nan 8.150 nan 0.000 0.405 134 F N -0.985 118.984 119.950 0.031 0.000 2.858 134 F HA 0.846 5.373 4.527 0.001 0.000 0.319 134 F C -0.204 175.617 175.800 0.034 0.000 1.166 134 F CA -0.126 57.900 58.000 0.044 0.000 0.899 134 F CB 0.703 39.707 39.000 0.006 0.000 1.332 134 F HN 1.404 nan 8.300 nan 0.000 0.461 135 G N -0.065 108.638 108.800 -0.163 0.000 2.682 135 G HA2 0.647 4.608 3.960 0.001 0.000 0.290 135 G HA3 0.647 4.608 3.960 0.001 0.000 0.290 135 G C -2.543 172.313 174.900 -0.073 0.000 1.425 135 G CA -0.523 44.247 45.100 -0.551 0.000 0.807 135 G HN 1.588 nan 8.290 nan 0.000 0.482 136 Y N -2.198 117.877 120.300 -0.375 0.000 2.581 136 Y HA 0.742 5.293 4.550 0.001 0.000 0.337 136 Y C -1.155 174.790 175.900 0.077 0.000 1.108 136 Y CA -1.548 56.543 58.100 -0.015 0.000 1.033 136 Y CB 1.278 39.751 38.460 0.021 0.000 1.318 136 Y HN 0.469 nan 8.280 nan 0.000 0.459 137 V N 2.847 123.003 119.914 0.402 0.000 2.472 137 V HA 0.697 4.818 4.120 0.001 0.000 0.290 137 V C 0.088 176.378 176.094 0.326 0.000 1.037 137 V CA -0.414 62.096 62.300 0.350 0.000 0.908 137 V CB 0.939 32.978 31.823 0.360 0.000 0.985 137 V HN 1.203 nan 8.190 nan 0.000 0.454 138 C N 1.833 121.273 119.300 0.233 0.000 3.241 138 C HA 1.069 5.530 4.460 0.001 0.000 0.312 138 C C 0.085 175.148 174.990 0.122 0.000 1.350 138 C CA -0.217 58.883 59.018 0.136 0.000 1.415 138 C CB 1.024 28.692 27.740 -0.120 0.000 1.770 138 C HN 1.975 nan 8.230 nan 0.000 0.466 139 G N 0.086 108.939 108.800 0.088 0.000 2.423 139 G HA2 0.512 4.473 3.960 0.001 0.000 0.684 139 G HA3 0.512 4.473 3.960 0.001 0.000 0.684 139 G C -0.240 174.668 174.900 0.013 0.000 1.309 139 G CA 0.043 45.171 45.100 0.047 0.000 0.950 139 G HN 2.187 nan 8.290 nan 0.000 0.587 140 G N -0.886 107.880 108.800 -0.057 0.000 2.563 140 G HA2 0.568 4.529 3.960 0.001 0.000 0.283 140 G HA3 0.568 4.529 3.960 0.001 0.000 0.283 140 G C 0.067 174.807 174.900 -0.267 0.000 1.309 140 G CA 0.420 45.476 45.100 -0.073 0.000 1.022 140 G HN 0.911 nan 8.290 nan 0.000 0.501 141 E N -1.067 119.044 120.200 -0.149 0.000 2.398 141 E HA 0.405 4.756 4.350 0.001 0.000 0.263 141 E C 1.305 177.773 176.600 -0.218 0.000 1.046 141 E CA 1.284 57.584 56.400 -0.166 0.000 0.908 141 E CB 0.533 30.247 29.700 0.024 0.000 0.963 141 E HN 1.206 nan 8.360 nan 0.000 0.431 142 G N 3.330 112.006 108.800 -0.207 0.000 2.184 142 G HA2 -0.330 3.630 3.960 0.001 0.000 0.264 142 G HA3 -0.330 3.630 3.960 0.001 0.000 0.264 142 G C 0.003 174.817 174.900 -0.143 0.000 0.975 142 G CA 0.775 45.815 45.100 -0.100 0.000 0.642 142 G HN 0.572 nan 8.290 nan 0.000 0.536 143 Q N -0.207 119.404 119.800 -0.314 0.000 2.632 143 Q HA 0.343 4.684 4.340 0.001 0.000 0.352 143 Q C -0.609 175.272 176.000 -0.199 0.000 0.821 143 Q CA -0.810 54.885 55.803 -0.180 0.000 1.060 143 Q CB 0.548 29.225 28.738 -0.103 0.000 1.429 143 Q HN 0.531 nan 8.270 nan 0.000 0.391 144 H N 1.396 120.494 119.070 0.046 0.000 2.548 144 H HA 0.384 4.941 4.556 0.001 0.000 0.331 144 H C -0.449 174.917 175.328 0.064 0.000 1.093 144 H CA 0.048 56.133 56.048 0.062 0.000 1.367 144 H CB 1.299 31.093 29.762 0.053 0.000 1.455 144 H HN 0.422 nan 8.280 nan 0.000 0.519 145 Q N 1.933 121.860 119.800 0.212 0.000 2.347 145 Q HA 0.242 4.582 4.340 0.001 0.000 0.271 145 Q C -1.194 174.905 176.000 0.165 0.000 1.064 145 Q CA -0.822 55.057 55.803 0.127 0.000 0.800 145 Q CB 2.869 31.660 28.738 0.087 0.000 1.304 145 Q HN 0.424 nan 8.270 nan 0.000 0.438 146 F N 2.490 122.377 119.950 -0.106 0.000 2.404 146 F HA 0.487 5.014 4.527 0.001 0.000 0.354 146 F C -1.394 174.209 175.800 -0.328 0.000 1.122 146 F CA -0.733 57.191 58.000 -0.126 0.000 1.080 146 F CB 0.473 39.413 39.000 -0.100 0.000 1.131 146 F HN 0.395 nan 8.300 nan 0.000 0.471 147 F N 5.135 124.416 119.950 -1.114 0.000 2.385 147 F HA 0.610 5.138 4.527 0.001 0.000 0.360 147 F C 0.264 175.309 175.800 -1.258 0.000 1.122 147 F CA -0.723 56.652 58.000 -1.042 0.000 1.090 147 F CB 1.212 39.510 39.000 -1.169 0.000 1.150 147 F HN 0.605 nan 8.300 nan 0.000 0.472 148 A N 5.641 128.044 122.820 -0.695 0.000 2.276 148 A HA 0.779 5.099 4.320 0.001 0.000 0.316 148 A C -0.739 176.628 177.584 -0.362 0.000 1.229 148 A CA -0.516 51.211 52.037 -0.517 0.000 0.851 148 A CB 0.254 19.159 19.000 -0.158 0.000 1.165 148 A HN 0.546 nan 8.150 nan 0.000 0.513 149 I N 2.236 122.530 120.570 -0.461 0.000 2.474 149 I HA 0.418 4.588 4.170 0.001 0.000 0.294 149 I C -0.100 175.931 176.117 -0.145 0.000 1.005 149 I CA -0.667 60.442 61.300 -0.318 0.000 1.113 149 I CB 1.867 39.577 38.000 -0.483 0.000 1.289 149 I HN 0.538 nan 8.210 nan 0.000 0.436 150 K N 5.143 125.523 120.400 -0.033 0.000 2.389 150 K HA 0.344 4.664 4.320 0.001 0.000 0.261 150 K C -0.351 176.285 176.600 0.060 0.000 1.014 150 K CA -0.291 56.010 56.287 0.024 0.000 0.920 150 K CB 1.254 33.761 32.500 0.011 0.000 1.149 150 K HN 0.827 nan 8.250 nan 0.000 0.444 151 T N 0.001 114.619 114.554 0.107 0.000 2.910 151 T HA 0.212 4.562 4.350 0.001 0.000 0.293 151 T C 1.484 176.222 174.700 0.064 0.000 1.015 151 T CA -0.450 61.714 62.100 0.106 0.000 1.094 151 T CB 1.537 70.478 68.868 0.121 0.000 0.968 151 T HN 0.548 nan 8.240 nan 0.000 0.521 152 G N 1.278 110.109 108.800 0.053 0.000 2.418 152 G HA2 -0.022 3.938 3.960 0.001 0.000 0.217 152 G HA3 -0.022 3.938 3.960 0.001 0.000 0.217 152 G C 0.828 175.756 174.900 0.047 0.000 1.158 152 G CA 0.570 45.688 45.100 0.029 0.000 0.771 152 G HN 0.648 nan 8.290 nan 0.000 0.545 153 Q N -0.718 119.126 119.800 0.074 0.000 2.926 153 Q HA 0.340 4.681 4.340 0.001 0.000 0.186 153 Q C 0.023 176.057 176.000 0.057 0.000 1.066 153 Q CA -0.636 55.210 55.803 0.072 0.000 0.821 153 Q CB -0.229 28.573 28.738 0.105 0.000 2.959 153 Q HN 0.135 nan 8.270 nan 0.000 0.406 154 Q N 0.096 119.925 119.800 0.048 0.000 2.364 154 Q HA 0.253 4.594 4.340 0.001 0.000 0.267 154 Q C 0.439 176.430 176.000 -0.015 0.000 0.999 154 Q CA 0.210 56.027 55.803 0.023 0.000 0.886 154 Q CB 0.947 29.696 28.738 0.019 0.000 1.243 154 Q HN 0.737 nan 8.270 nan 0.000 0.415 155 A N 2.374 125.181 122.820 -0.021 0.000 2.021 155 A HA -0.135 4.186 4.320 0.001 0.000 0.216 155 A C 1.820 179.272 177.584 -0.220 0.000 1.163 155 A CA 1.093 53.076 52.037 -0.090 0.000 0.676 155 A CB -0.072 18.961 19.000 0.055 0.000 0.818 155 A HN 0.719 nan 8.150 nan 0.000 0.453 156 E N 0.887 121.011 120.200 -0.126 0.000 2.065 156 E HA -0.167 4.184 4.350 0.001 0.000 0.201 156 E C -0.590 175.917 176.600 -0.154 0.000 1.016 156 E CA 2.365 58.689 56.400 -0.127 0.000 0.818 156 E CB -0.931 28.734 29.700 -0.058 0.000 0.749 156 E HN 0.469 nan 8.360 nan 0.000 0.453 157 P HA -0.165 nan 4.420 nan 0.000 0.218 157 P C 1.554 178.746 177.300 -0.180 0.000 1.148 157 P CA 0.908 63.971 63.100 -0.061 0.000 0.822 157 P CB -0.048 31.689 31.700 0.061 0.000 0.784 158 L N 0.144 121.074 121.223 -0.488 0.000 2.072 158 L HA -0.048 4.293 4.340 0.001 0.000 0.205 158 L C 2.302 178.850 176.870 -0.537 0.000 1.079 158 L CA 1.616 56.018 54.840 -0.729 0.000 0.752 158 L CB -1.519 39.941 42.059 -0.997 0.000 0.906 158 L HN -0.184 nan 8.230 nan 0.000 0.436 159 V N -0.795 118.782 119.914 -0.562 0.000 2.427 159 V HA -0.221 3.900 4.120 0.001 0.000 0.248 159 V C 2.679 178.632 176.094 -0.236 0.000 1.051 159 V CA 1.403 63.434 62.300 -0.448 0.000 1.048 159 V CB -0.386 31.220 31.823 -0.361 0.000 0.666 159 V HN 0.285 nan 8.190 nan 0.000 0.456 160 V N -0.147 119.677 119.914 -0.151 0.000 2.358 160 V HA -0.220 3.901 4.120 0.001 0.000 0.246 160 V C 2.310 178.421 176.094 0.029 0.000 1.047 160 V CA 1.987 64.260 62.300 -0.045 0.000 1.035 160 V CB -0.618 31.205 31.823 0.000 0.000 0.658 160 V HN 0.532 nan 8.190 nan 0.000 0.452 161 D N 0.192 120.628 120.400 0.061 0.000 2.123 161 D HA -0.140 4.501 4.640 0.001 0.000 0.196 161 D C 2.157 178.468 176.300 0.018 0.000 0.992 161 D CA 1.299 55.429 54.000 0.217 0.000 0.833 161 D CB -0.167 40.824 40.800 0.318 0.000 0.954 161 D HN 0.336 nan 8.370 nan 0.000 0.455 162 L N 0.650 121.824 121.223 -0.082 0.000 2.046 162 L HA -0.171 4.169 4.340 0.001 0.000 0.208 162 L C 2.445 179.306 176.870 -0.015 0.000 1.077 162 L CA 0.976 55.767 54.840 -0.081 0.000 0.747 162 L CB -0.307 41.658 42.059 -0.157 0.000 0.896 162 L HN -0.059 nan 8.230 nan 0.000 0.432 163 K N -0.011 120.342 120.400 -0.078 0.000 2.057 163 K HA -0.154 4.167 4.320 0.001 0.000 0.207 163 K C 1.704 178.348 176.600 0.074 0.000 1.049 163 K CA 1.354 57.604 56.287 -0.061 0.000 0.931 163 K CB -0.503 31.954 32.500 -0.072 0.000 0.714 163 K HN 0.278 nan 8.250 nan 0.000 0.440 164 D N 1.045 121.515 120.400 0.117 0.000 2.117 164 D HA -0.132 4.509 4.640 0.001 0.000 0.198 164 D C 1.912 178.331 176.300 0.199 0.000 0.982 164 D CA 0.481 54.609 54.000 0.213 0.000 0.828 164 D CB -0.272 40.740 40.800 0.354 0.000 0.967 164 D HN -0.004 nan 8.370 nan 0.000 0.464 165 L N 0.005 121.211 121.223 -0.028 0.000 1.989 165 L HA -0.159 4.182 4.340 0.001 0.000 0.211 165 L C 2.090 178.946 176.870 -0.023 0.000 1.071 165 L CA 1.671 56.338 54.840 -0.289 0.000 0.749 165 L CB -0.994 40.687 42.059 -0.630 0.000 0.890 165 L HN -0.027 nan 8.230 nan 0.000 0.431 166 F N -0.625 119.258 119.950 -0.111 0.000 2.161 166 F HA -0.281 4.247 4.527 0.001 0.000 0.300 166 F C 2.710 178.536 175.800 0.042 0.000 1.089 166 F CA 1.498 59.474 58.000 -0.039 0.000 1.282 166 F CB -0.416 38.553 39.000 -0.053 0.000 1.010 166 F HN 0.266 nan 8.300 nan 0.000 0.485 167 Q N 0.419 120.370 119.800 0.250 0.000 2.084 167 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 167 Q C 2.175 178.319 176.000 0.240 0.000 0.978 167 Q CA 1.680 57.624 55.803 0.235 0.000 0.844 167 Q CB -0.713 28.137 28.738 0.187 0.000 0.898 167 Q HN 0.285 nan 8.270 nan 0.000 0.426 168 V N -0.012 120.014 119.914 0.186 0.000 2.358 168 V HA -0.188 3.933 4.120 0.001 0.000 0.246 168 V C 1.989 178.143 176.094 0.100 0.000 1.047 168 V CA 1.282 63.671 62.300 0.148 0.000 1.035 168 V CB -0.386 31.543 31.823 0.177 0.000 0.658 168 V HN 0.429 nan 8.190 nan 0.000 0.452 169 I N -0.343 120.270 120.570 0.070 0.000 2.248 169 I HA -0.261 3.909 4.170 0.001 0.000 0.248 169 I C 2.335 178.498 176.117 0.077 0.000 1.107 169 I CA 2.064 63.379 61.300 0.024 0.000 1.373 169 I CB -1.486 36.475 38.000 -0.066 0.000 1.055 169 I HN 0.512 nan 8.210 nan 0.000 0.418 170 Y N 2.621 122.929 120.300 0.013 0.000 2.153 170 Y HA -0.160 4.391 4.550 0.001 0.000 0.289 170 Y C 2.410 178.327 175.900 0.029 0.000 1.127 170 Y CA 1.596 59.713 58.100 0.028 0.000 1.131 170 Y CB -0.560 37.932 38.460 0.054 0.000 0.995 170 Y HN 0.143 nan 8.280 nan 0.000 0.505 171 N N 0.134 118.757 118.700 -0.128 0.000 2.205 171 N HA -0.174 4.567 4.740 0.001 0.000 0.186 171 N C 1.944 177.353 175.510 -0.169 0.000 1.015 171 N CA 1.617 54.538 53.050 -0.214 0.000 0.862 171 N CB -0.491 37.988 38.487 -0.013 0.000 0.986 171 N HN 0.344 nan 8.380 nan 0.000 0.429 172 V N 1.250 121.111 119.914 -0.087 0.000 2.323 172 V HA -0.152 3.969 4.120 0.001 0.000 0.244 172 V C 2.457 178.500 176.094 -0.084 0.000 1.041 172 V CA 1.349 63.612 62.300 -0.061 0.000 1.025 172 V CB -0.377 31.432 31.823 -0.023 0.000 0.656 172 V HN 0.311 nan 8.190 nan 0.000 0.451 173 K N -0.084 120.262 120.400 -0.091 0.000 2.057 173 K HA -0.224 4.097 4.320 0.001 0.000 0.207 173 K C 2.332 178.860 176.600 -0.120 0.000 1.049 173 K CA 1.329 57.570 56.287 -0.077 0.000 0.931 173 K CB -0.092 32.389 32.500 -0.030 0.000 0.714 173 K HN 0.113 nan 8.250 nan 0.000 0.440 174 K N 1.395 121.647 120.400 -0.247 0.000 2.155 174 K HA -0.069 4.252 4.320 0.001 0.000 0.203 174 K C 1.745 178.252 176.600 -0.155 0.000 1.052 174 K CA 1.312 57.448 56.287 -0.252 0.000 0.948 174 K CB 0.092 32.289 32.500 -0.506 0.000 0.728 174 K HN 0.166 nan 8.250 nan 0.000 0.448 175 K N 0.374 120.688 120.400 -0.143 0.000 2.167 175 K HA -0.076 4.244 4.320 0.001 0.000 0.203 175 K C 1.741 178.306 176.600 -0.058 0.000 1.052 175 K CA 1.125 57.360 56.287 -0.085 0.000 0.956 175 K CB 0.142 32.599 32.500 -0.070 0.000 0.735 175 K HN 0.250 nan 8.250 nan 0.000 0.451 176 E N 0.426 120.592 120.200 -0.058 0.000 2.285 176 E HA -0.108 4.242 4.350 0.001 0.000 0.194 176 E C 1.467 178.048 176.600 -0.032 0.000 0.997 176 E CA 0.572 56.950 56.400 -0.038 0.000 0.845 176 E CB 0.183 29.863 29.700 -0.033 0.000 0.782 176 E HN 0.295 nan 8.360 nan 0.000 0.491 177 E N 0.802 120.978 120.200 -0.040 0.000 2.170 177 E HA -0.088 4.263 4.350 0.001 0.000 0.191 177 E C 1.014 177.601 176.600 -0.022 0.000 0.981 177 E CA 0.397 56.781 56.400 -0.026 0.000 0.830 177 E CB 0.265 29.950 29.700 -0.025 0.000 0.775 177 E HN 0.135 nan 8.360 nan 0.000 0.470 178 D N 0.868 121.250 120.400 -0.030 0.000 2.352 178 D HA -0.020 4.621 4.640 0.001 0.000 0.232 178 D C 0.369 176.658 176.300 -0.017 0.000 1.055 178 D CA 0.638 54.625 54.000 -0.022 0.000 0.891 178 D CB 0.252 41.035 40.800 -0.028 0.000 0.897 178 D HN 0.052 nan 8.370 nan 0.000 0.529 179 K N 0.000 120.390 120.400 -0.017 0.000 2.780 179 K HA 0.000 4.321 4.320 0.001 0.000 0.191 179 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 179 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543