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 3f37_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVXXQAGL GEYLFERLTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 3 Q N 3.140 122.928 119.800 -0.019 0.000 2.297 3 Q HA -0.074 4.265 4.340 -0.002 0.000 0.208 3 Q C 1.548 177.531 176.000 -0.028 0.000 0.981 3 Q CA 2.082 57.873 55.803 -0.020 0.000 0.876 3 Q CB -0.697 28.029 28.738 -0.019 0.000 0.921 3 Q HN 0.888 nan 8.270 nan 0.000 0.446 4 I N -2.615 117.932 120.570 -0.040 0.000 3.941 4 I HA 0.231 4.400 4.170 -0.002 0.000 0.321 4 I C 0.963 177.041 176.117 -0.065 0.000 1.284 4 I CA -0.674 60.593 61.300 -0.056 0.000 1.226 4 I CB 0.142 38.097 38.000 -0.075 0.000 1.045 4 I HN -0.081 nan 8.210 nan 0.000 0.420 5 R N 2.983 123.455 120.500 -0.047 0.000 2.449 5 R HA 0.162 4.501 4.340 -0.002 0.000 0.296 5 R C -0.496 175.796 176.300 -0.014 0.000 1.047 5 R CA 0.368 56.449 56.100 -0.032 0.000 1.018 5 R CB 0.379 30.687 30.300 0.014 0.000 0.962 5 R HN 0.499 nan 8.270 nan 0.000 0.428 6 Q N 3.737 123.530 119.800 -0.012 0.000 2.280 6 Q HA 0.058 4.397 4.340 -0.002 0.000 0.259 6 Q C -0.965 175.053 176.000 0.030 0.000 0.964 6 Q CA -0.391 55.412 55.803 0.000 0.000 0.844 6 Q CB 1.162 29.885 28.738 -0.026 0.000 1.334 6 Q HN 0.938 nan 8.270 nan 0.000 0.423 7 N N 2.942 121.669 118.700 0.044 0.000 2.725 7 N HA -0.262 4.476 4.740 -0.002 0.000 0.249 7 N C -1.775 173.809 175.510 0.123 0.000 1.103 7 N CA 0.495 53.579 53.050 0.057 0.000 0.707 7 N CB -0.331 38.182 38.487 0.043 0.000 1.043 7 N HN 0.553 nan 8.380 nan 0.000 0.553 8 Y N 1.546 121.820 120.300 -0.044 0.000 2.447 8 Y HA 0.351 4.900 4.550 -0.002 0.000 0.325 8 Y C 0.146 176.019 175.900 -0.044 0.000 0.976 8 Y CA -0.555 57.515 58.100 -0.050 0.000 1.280 8 Y CB 0.564 38.983 38.460 -0.068 0.000 1.104 8 Y HN 0.188 nan 8.280 nan 0.000 0.486 9 S N 1.429 116.956 115.700 -0.288 0.000 2.593 9 S HA 0.083 4.552 4.470 -0.002 0.000 0.269 9 S C 1.313 175.718 174.600 -0.326 0.000 1.334 9 S CA 0.068 58.127 58.200 -0.236 0.000 1.015 9 S CB 1.177 64.272 63.200 -0.175 0.000 0.912 9 S HN 0.778 nan 8.310 nan 0.000 0.541 10 T N -0.714 113.727 114.554 -0.188 0.000 2.881 10 T HA -0.097 4.251 4.350 -0.002 0.000 0.270 10 T C 1.205 175.798 174.700 -0.178 0.000 1.068 10 T CA 1.366 63.367 62.100 -0.165 0.000 1.131 10 T CB -0.631 68.181 68.868 -0.093 0.000 0.871 10 T HN 0.681 nan 8.240 nan 0.000 0.479 11 E N 0.967 121.069 120.200 -0.164 0.000 2.072 11 E HA 0.007 4.355 4.350 -0.002 0.000 0.191 11 E C 2.380 178.877 176.600 -0.172 0.000 0.985 11 E CA 0.831 57.150 56.400 -0.134 0.000 0.801 11 E CB -0.601 29.039 29.700 -0.101 0.000 0.750 11 E HN 0.351 nan 8.360 nan 0.000 0.452 12 V N 1.041 120.798 119.914 -0.261 0.000 2.358 12 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 12 V C 2.362 178.253 176.094 -0.338 0.000 1.047 12 V CA 2.004 64.125 62.300 -0.298 0.000 1.035 12 V CB -0.437 31.151 31.823 -0.392 0.000 0.658 12 V HN 0.326 nan 8.190 nan 0.000 0.452 13 E N 0.476 120.369 120.200 -0.512 0.000 2.070 13 E HA -0.292 4.057 4.350 -0.002 0.000 0.197 13 E C 2.193 178.716 176.600 -0.128 0.000 1.004 13 E CA 1.782 58.014 56.400 -0.280 0.000 0.805 13 E CB -0.250 29.320 29.700 -0.217 0.000 0.744 13 E HN 0.559 nan 8.360 nan 0.000 0.451 14 A N 1.013 123.756 122.820 -0.128 0.000 1.898 14 A HA -0.048 4.271 4.320 -0.002 0.000 0.216 14 A C 2.389 179.932 177.584 -0.068 0.000 1.181 14 A CA 1.784 53.770 52.037 -0.084 0.000 0.620 14 A CB -0.721 18.236 19.000 -0.072 0.000 0.819 14 A HN 0.437 nan 8.150 nan 0.000 0.442 15 A N -0.638 122.138 122.820 -0.074 0.000 1.969 15 A HA 0.047 4.365 4.320 -0.002 0.000 0.218 15 A C 2.194 179.756 177.584 -0.037 0.000 1.169 15 A CA 1.633 53.642 52.037 -0.047 0.000 0.635 15 A CB -0.779 18.192 19.000 -0.048 0.000 0.810 15 A HN 0.351 nan 8.150 nan 0.000 0.445 16 V N 0.948 120.832 119.914 -0.051 0.000 2.343 16 V HA -0.245 3.873 4.120 -0.002 0.000 0.247 16 V C 2.297 178.361 176.094 -0.049 0.000 1.051 16 V CA 2.083 64.358 62.300 -0.042 0.000 1.036 16 V CB -0.890 30.924 31.823 -0.014 0.000 0.654 16 V HN 0.550 nan 8.190 nan 0.000 0.451 17 N N 0.217 118.878 118.700 -0.066 0.000 2.120 17 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 17 N C 1.980 177.463 175.510 -0.044 0.000 1.024 17 N CA 1.309 54.301 53.050 -0.096 0.000 0.852 17 N CB -0.333 38.080 38.487 -0.123 0.000 1.003 17 N HN 0.464 nan 8.380 nan 0.000 0.424 18 R N 0.203 120.692 120.500 -0.018 0.000 2.081 18 R HA -0.068 4.271 4.340 -0.002 0.000 0.235 18 R C 2.009 178.344 176.300 0.058 0.000 1.131 18 R CA 0.693 56.804 56.100 0.018 0.000 0.960 18 R CB -0.432 29.876 30.300 0.014 0.000 0.856 18 R HN 0.127 nan 8.270 nan 0.000 0.436 19 L N 0.685 121.942 121.223 0.056 0.000 2.093 19 L HA -0.117 4.221 4.340 -0.002 0.000 0.208 19 L C 2.075 179.058 176.870 0.188 0.000 1.085 19 L CA 1.369 56.282 54.840 0.123 0.000 0.755 19 L CB -0.208 41.883 42.059 0.054 0.000 0.904 19 L HN -0.097 nan 8.230 nan 0.000 0.435 20 V N 0.164 120.136 119.914 0.097 0.000 2.332 20 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 20 V C 2.507 178.724 176.094 0.205 0.000 1.055 20 V CA 2.091 64.472 62.300 0.135 0.000 1.038 20 V CB -0.897 30.955 31.823 0.049 0.000 0.651 20 V HN 0.640 nan 8.190 nan 0.000 0.450 21 N N 0.194 118.985 118.700 0.152 0.000 2.120 21 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 21 N C 1.875 177.484 175.510 0.165 0.000 1.024 21 N CA 1.500 54.645 53.050 0.158 0.000 0.852 21 N CB -0.063 38.491 38.487 0.112 0.000 1.003 21 N HN 0.446 nan 8.380 nan 0.000 0.424 22 L N -0.362 120.961 121.223 0.167 0.000 2.046 22 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 22 L C 2.178 179.122 176.870 0.123 0.000 1.077 22 L CA 1.116 56.034 54.840 0.129 0.000 0.747 22 L CB -0.668 41.462 42.059 0.117 0.000 0.896 22 L HN 0.190 nan 8.230 nan 0.000 0.432 23 Y N -0.059 120.312 120.300 0.118 0.000 2.200 23 Y HA -0.199 4.350 4.550 -0.002 0.000 0.290 23 Y C 2.466 178.456 175.900 0.150 0.000 1.137 23 Y CA 1.110 59.300 58.100 0.151 0.000 1.163 23 Y CB -0.080 38.492 38.460 0.188 0.000 0.988 23 Y HN 0.045 nan 8.280 nan 0.000 0.518 24 L N -0.681 120.711 121.223 0.283 0.000 2.093 24 L HA -0.215 4.123 4.340 -0.002 0.000 0.208 24 L C 2.671 179.647 176.870 0.176 0.000 1.085 24 L CA 1.060 56.025 54.840 0.207 0.000 0.755 24 L CB -0.445 41.721 42.059 0.179 0.000 0.904 24 L HN 0.137 nan 8.230 nan 0.000 0.435 25 R N 0.413 121.008 120.500 0.159 0.000 2.081 25 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 25 R C 2.262 178.620 176.300 0.095 0.000 1.131 25 R CA 1.533 57.728 56.100 0.158 0.000 0.960 25 R CB -0.266 30.103 30.300 0.115 0.000 0.856 25 R HN 0.351 nan 8.270 nan 0.000 0.436 26 A N -0.084 122.746 122.820 0.017 0.000 1.902 26 A HA -0.178 4.140 4.320 -0.002 0.000 0.217 26 A C 2.245 179.824 177.584 -0.009 0.000 1.181 26 A CA 2.015 53.987 52.037 -0.109 0.000 0.623 26 A CB -0.747 18.170 19.000 -0.138 0.000 0.818 26 A HN 0.441 nan 8.150 nan 0.000 0.443 27 S N -1.989 113.810 115.700 0.164 0.000 2.370 27 S HA -0.201 4.268 4.470 -0.002 0.000 0.226 27 S C 1.955 176.720 174.600 0.275 0.000 1.033 27 S CA 1.673 60.027 58.200 0.255 0.000 1.011 27 S CB -0.534 62.803 63.200 0.229 0.000 0.852 27 S HN 0.607 nan 8.310 nan 0.000 0.457 28 Y N 2.435 122.781 120.300 0.077 0.000 2.181 28 Y HA -0.050 4.498 4.550 -0.002 0.000 0.288 28 Y C 2.663 178.590 175.900 0.045 0.000 1.146 28 Y CA 1.782 59.927 58.100 0.075 0.000 1.164 28 Y CB -1.222 37.276 38.460 0.064 0.000 0.982 28 Y HN 0.278 nan 8.280 nan 0.000 0.515 29 T N -0.211 114.338 114.554 -0.007 0.000 2.720 29 T HA -0.219 4.129 4.350 -0.002 0.000 0.268 29 T C 1.592 176.106 174.700 -0.311 0.000 1.037 29 T CA 1.871 63.836 62.100 -0.225 0.000 1.144 29 T CB -0.552 68.101 68.868 -0.359 0.000 0.864 29 T HN 0.304 nan 8.240 nan 0.000 0.444 30 Y N 0.693 120.934 120.300 -0.099 0.000 2.293 30 Y HA 0.102 4.651 4.550 -0.002 0.000 0.291 30 Y C 2.068 177.971 175.900 0.005 0.000 1.137 30 Y CA -0.278 57.756 58.100 -0.110 0.000 1.202 30 Y CB -0.784 37.679 38.460 0.004 0.000 0.990 30 Y HN 0.116 nan 8.280 nan 0.000 0.537 31 L N -0.902 120.478 121.223 0.261 0.000 2.017 31 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 31 L C 2.601 179.674 176.870 0.339 0.000 1.073 31 L CA 2.104 57.146 54.840 0.336 0.000 0.745 31 L CB -1.046 41.251 42.059 0.397 0.000 0.894 31 L HN 0.159 nan 8.230 nan 0.000 0.432 32 S N -0.979 114.831 115.700 0.183 0.000 2.356 32 S HA -0.167 4.302 4.470 -0.002 0.000 0.223 32 S C 2.067 176.771 174.600 0.174 0.000 1.032 32 S CA 1.586 59.919 58.200 0.222 0.000 1.005 32 S CB -0.436 62.897 63.200 0.222 0.000 0.867 32 S HN 0.471 nan 8.310 nan 0.000 0.449 33 L N 0.884 121.949 121.223 -0.262 0.000 2.012 33 L HA -0.044 4.295 4.340 -0.002 0.000 0.210 33 L C 2.808 179.795 176.870 0.194 0.000 1.073 33 L CA 1.387 55.932 54.840 -0.491 0.000 0.748 33 L CB -1.021 40.372 42.059 -1.110 0.000 0.891 33 L HN 0.499 nan 8.230 nan 0.000 0.431 34 G N -0.640 108.297 108.800 0.228 0.000 2.459 34 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.217 34 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.217 34 G C 1.346 176.300 174.900 0.091 0.000 1.183 34 G CA 0.651 45.881 45.100 0.217 0.000 0.776 34 G HN 0.232 nan 8.290 nan 0.000 0.552 35 F N -0.650 119.436 119.950 0.226 0.000 2.325 35 F HA 0.090 4.616 4.527 -0.002 0.000 0.299 35 F C 2.238 178.147 175.800 0.182 0.000 1.090 35 F CA 0.569 58.676 58.000 0.179 0.000 1.392 35 F CB -0.366 38.722 39.000 0.147 0.000 1.053 35 F HN 0.240 nan 8.300 nan 0.000 0.521 36 Y N -0.421 120.023 120.300 0.241 0.000 2.181 36 Y HA -0.252 4.297 4.550 -0.002 0.000 0.288 36 Y C 1.774 177.640 175.900 -0.058 0.000 1.146 36 Y CA 1.520 59.670 58.100 0.083 0.000 1.164 36 Y CB -0.821 37.703 38.460 0.106 0.000 0.982 36 Y HN 0.002 nan 8.280 nan 0.000 0.515 37 F N 0.106 120.111 119.950 0.092 0.000 2.748 37 F HA -0.005 4.521 4.527 -0.002 0.000 0.299 37 F C 1.812 177.566 175.800 -0.077 0.000 1.154 37 F CA 1.351 59.334 58.000 -0.030 0.000 1.446 37 F CB -0.302 38.784 39.000 0.144 0.000 1.112 37 F HN 0.147 nan 8.300 nan 0.000 0.584 38 D N -0.228 120.208 120.400 0.061 0.000 2.349 38 D HA -0.000 4.638 4.640 -0.002 0.000 0.215 38 D C 0.731 177.045 176.300 0.024 0.000 1.016 38 D CA 0.087 54.100 54.000 0.022 0.000 0.870 38 D CB 0.165 40.972 40.800 0.012 0.000 0.917 38 D HN 0.011 nan 8.370 nan 0.000 0.524 39 R N 0.984 121.460 120.500 -0.040 0.000 2.640 39 R HA 0.010 4.348 4.340 -0.002 0.000 0.270 39 R C 1.411 177.680 176.300 -0.051 0.000 1.024 39 R CA 0.602 56.668 56.100 -0.057 0.000 1.085 39 R CB 0.490 30.692 30.300 -0.164 0.000 0.963 39 R HN 0.335 nan 8.270 nan 0.000 0.426 40 D N 2.088 122.477 120.400 -0.018 0.000 2.263 40 D HA -0.184 4.454 4.640 -0.002 0.000 0.208 40 D C 0.353 176.640 176.300 -0.022 0.000 0.971 40 D CA 1.155 55.149 54.000 -0.009 0.000 0.867 40 D CB 0.029 40.831 40.800 0.004 0.000 0.929 40 D HN 0.609 nan 8.370 nan 0.000 0.492 41 D N 0.265 120.637 120.400 -0.046 0.000 2.325 41 D HA 0.016 4.654 4.640 -0.002 0.000 0.225 41 D C 1.497 177.748 176.300 -0.081 0.000 1.096 41 D CA -0.200 53.772 54.000 -0.047 0.000 0.844 41 D CB 0.644 41.423 40.800 -0.036 0.000 0.925 41 D HN 0.262 nan 8.370 nan 0.000 0.513 42 V N -0.041 119.800 119.914 -0.121 0.000 3.278 42 V HA 0.412 4.531 4.120 -0.002 0.000 0.215 42 V C 0.950 177.041 176.094 -0.006 0.000 1.287 42 V CA 0.256 62.469 62.300 -0.146 0.000 1.302 42 V CB -0.554 30.977 31.823 -0.485 0.000 1.228 42 V HN 0.308 nan 8.190 nan 0.000 0.523 43 A N 0.990 123.808 122.820 -0.003 0.000 2.578 43 A HA -0.192 4.127 4.320 -0.002 0.000 0.298 43 A C -0.182 177.460 177.584 0.098 0.000 1.472 43 A CA 0.803 52.867 52.037 0.045 0.000 0.734 43 A CB -2.035 16.988 19.000 0.039 0.000 1.091 43 A HN 0.484 nan 8.150 nan 0.000 0.426 44 L N 0.233 121.543 121.223 0.146 0.000 2.408 44 L HA 0.304 4.643 4.340 -0.002 0.000 0.257 44 L C 1.383 178.270 176.870 0.029 0.000 1.053 44 L CA -0.039 54.874 54.840 0.121 0.000 0.922 44 L CB 1.151 43.333 42.059 0.205 0.000 1.261 44 L HN 0.692 nan 8.230 nan 0.000 0.458 45 E N 2.161 122.342 120.200 -0.032 0.000 2.110 45 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 45 E C 1.876 178.370 176.600 -0.176 0.000 0.988 45 E CA 1.434 57.749 56.400 -0.143 0.000 0.804 45 E CB 0.281 29.930 29.700 -0.085 0.000 0.745 45 E HN 0.845 nan 8.360 nan 0.000 0.458 46 G N 0.432 109.181 108.800 -0.086 0.000 2.422 46 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 46 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 46 G C 1.605 176.422 174.900 -0.138 0.000 1.146 46 G CA 0.951 46.004 45.100 -0.079 0.000 0.769 46 G HN 0.225 nan 8.290 nan 0.000 0.547 47 V N 0.226 120.017 119.914 -0.206 0.000 2.379 47 V HA -0.164 3.955 4.120 -0.002 0.000 0.245 47 V C 2.932 178.937 176.094 -0.149 0.000 1.044 47 V CA 1.438 63.531 62.300 -0.345 0.000 1.036 47 V CB -0.661 30.755 31.823 -0.678 0.000 0.664 47 V HN 0.587 nan 8.190 nan 0.000 0.453 48 C N 0.254 119.529 119.300 -0.042 0.000 2.398 48 C HA -0.240 4.219 4.460 -0.002 0.000 0.276 48 C C 2.811 177.762 174.990 -0.064 0.000 1.222 48 C CA 1.514 60.533 59.018 0.002 0.000 1.746 48 C CB -1.293 26.358 27.740 -0.149 0.000 2.039 48 C HN 0.668 nan 8.230 nan 0.000 0.470 49 H N -1.068 117.982 119.070 -0.034 0.000 2.387 49 H HA -0.093 4.463 4.556 -0.001 0.000 0.299 49 H C 2.054 177.340 175.328 -0.071 0.000 1.090 49 H CA 2.000 58.014 56.048 -0.057 0.000 1.332 49 H CB -1.051 28.674 29.762 -0.062 0.000 1.386 49 H HN 0.677 nan 8.280 nan 0.000 0.516 50 F N 0.963 120.819 119.950 -0.158 0.000 2.095 50 F HA -0.247 4.278 4.527 -0.002 0.000 0.298 50 F C 1.989 177.587 175.800 -0.337 0.000 1.104 50 F CA 1.332 59.134 58.000 -0.331 0.000 1.232 50 F CB -0.541 38.116 39.000 -0.572 0.000 0.987 50 F HN -0.073 nan 8.300 nan 0.000 0.475 51 F N 0.529 120.430 119.950 -0.082 0.000 2.234 51 F HA 0.031 4.557 4.527 -0.002 0.000 0.296 51 F C 2.478 178.171 175.800 -0.178 0.000 1.089 51 F CA 1.071 58.948 58.000 -0.205 0.000 1.343 51 F CB -0.937 38.094 39.000 0.052 0.000 1.040 51 F HN -0.157 nan 8.300 nan 0.000 0.498 52 R N 0.178 120.719 120.500 0.069 0.000 2.096 52 R HA -0.128 4.210 4.340 -0.002 0.000 0.235 52 R C 2.001 178.290 176.300 -0.019 0.000 1.127 52 R CA 1.186 57.309 56.100 0.038 0.000 0.968 52 R CB -0.389 29.917 30.300 0.009 0.000 0.861 52 R HN 0.216 nan 8.270 nan 0.000 0.440 53 E N 0.979 121.121 120.200 -0.097 0.000 2.077 53 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 53 E C 2.120 178.592 176.600 -0.212 0.000 0.989 53 E CA 0.984 57.297 56.400 -0.144 0.000 0.800 53 E CB -0.145 29.446 29.700 -0.182 0.000 0.746 53 E HN 0.357 nan 8.360 nan 0.000 0.452 54 L N 0.327 121.318 121.223 -0.387 0.000 2.093 54 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 54 L C 2.511 179.260 176.870 -0.203 0.000 1.085 54 L CA 0.913 55.449 54.840 -0.507 0.000 0.755 54 L CB -0.508 40.850 42.059 -1.169 0.000 0.904 54 L HN 0.052 nan 8.230 nan 0.000 0.435 55 A N 0.092 122.900 122.820 -0.021 0.000 1.908 55 A HA -0.287 4.032 4.320 -0.002 0.000 0.218 55 A C 2.281 179.941 177.584 0.127 0.000 1.181 55 A CA 2.071 54.217 52.037 0.183 0.000 0.627 55 A CB -0.538 18.595 19.000 0.221 0.000 0.818 55 A HN 0.514 nan 8.150 nan 0.000 0.445 56 E N -0.528 119.708 120.200 0.060 0.000 2.051 56 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 56 E C 1.789 178.418 176.600 0.050 0.000 0.991 56 E CA 1.266 57.698 56.400 0.053 0.000 0.799 56 E CB -0.128 29.584 29.700 0.020 0.000 0.748 56 E HN 0.513 nan 8.360 nan 0.000 0.449 57 E N 0.766 120.973 120.200 0.012 0.000 2.077 57 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 57 E C 2.001 178.674 176.600 0.122 0.000 0.989 57 E CA 0.904 57.317 56.400 0.022 0.000 0.800 57 E CB -0.083 29.593 29.700 -0.040 0.000 0.746 57 E HN 0.181 nan 8.360 nan 0.000 0.452 58 K N 0.497 121.005 120.400 0.180 0.000 2.103 58 K HA -0.069 4.250 4.320 -0.002 0.000 0.204 58 K C 2.149 178.953 176.600 0.341 0.000 1.052 58 K CA 0.594 57.080 56.287 0.331 0.000 0.945 58 K CB -0.334 32.342 32.500 0.293 0.000 0.722 58 K HN 0.074 nan 8.250 nan 0.000 0.443 59 R N 1.592 122.226 120.500 0.224 0.000 2.081 59 R HA -0.132 4.206 4.340 -0.002 0.000 0.235 59 R C 1.861 178.256 176.300 0.158 0.000 1.131 59 R CA 1.581 57.792 56.100 0.186 0.000 0.960 59 R CB 0.025 30.405 30.300 0.134 0.000 0.856 59 R HN 0.246 nan 8.270 nan 0.000 0.436 60 E N -0.983 119.288 120.200 0.120 0.000 2.110 60 E HA -0.141 4.207 4.350 -0.002 0.000 0.193 60 E C 1.867 178.512 176.600 0.075 0.000 0.988 60 E CA 1.123 57.566 56.400 0.071 0.000 0.804 60 E CB -0.199 29.516 29.700 0.024 0.000 0.745 60 E HN 0.583 nan 8.360 nan 0.000 0.458 61 G N 1.169 110.042 108.800 0.121 0.000 2.421 61 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.216 61 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.216 61 G C 1.695 176.671 174.900 0.126 0.000 1.171 61 G CA 0.899 46.058 45.100 0.099 0.000 0.775 61 G HN 0.360 nan 8.290 nan 0.000 0.543 62 A N 0.920 123.844 122.820 0.174 0.000 1.908 62 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 62 A C 2.174 179.849 177.584 0.152 0.000 1.181 62 A CA 2.042 54.179 52.037 0.166 0.000 0.627 62 A CB -0.433 18.716 19.000 0.247 0.000 0.818 62 A HN 0.477 nan 8.150 nan 0.000 0.445 63 E N -0.639 119.646 120.200 0.143 0.000 2.106 63 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 63 E C 2.325 178.996 176.600 0.117 0.000 0.984 63 E CA 0.970 57.442 56.400 0.120 0.000 0.806 63 E CB -0.151 29.603 29.700 0.090 0.000 0.750 63 E HN 0.534 nan 8.360 nan 0.000 0.458 64 R N 0.401 120.986 120.500 0.141 0.000 2.092 64 R HA -0.087 4.252 4.340 -0.002 0.000 0.231 64 R C 2.438 178.924 176.300 0.309 0.000 1.119 64 R CA 0.861 57.082 56.100 0.201 0.000 0.970 64 R CB -0.314 30.088 30.300 0.170 0.000 0.864 64 R HN 0.181 nan 8.270 nan 0.000 0.440 65 L N 0.608 122.003 121.223 0.287 0.000 2.046 65 L HA -0.194 4.144 4.340 -0.002 0.000 0.208 65 L C 2.359 179.233 176.870 0.007 0.000 1.077 65 L CA 1.202 56.117 54.840 0.125 0.000 0.747 65 L CB -0.343 41.717 42.059 0.001 0.000 0.896 65 L HN 0.188 nan 8.230 nan 0.000 0.432 66 L N -0.351 120.900 121.223 0.047 0.000 2.056 66 L HA -0.225 4.113 4.340 -0.002 0.000 0.207 66 L C 2.690 179.560 176.870 -0.001 0.000 1.078 66 L CA 1.232 56.086 54.840 0.024 0.000 0.749 66 L CB -0.453 41.669 42.059 0.106 0.000 0.901 66 L HN 0.247 nan 8.230 nan 0.000 0.433 67 K N 0.062 120.475 120.400 0.021 0.000 2.032 67 K HA -0.252 4.066 4.320 -0.002 0.000 0.209 67 K C 2.288 178.847 176.600 -0.069 0.000 1.048 67 K CA 1.522 57.808 56.287 -0.002 0.000 0.927 67 K CB -0.104 32.415 32.500 0.032 0.000 0.712 67 K HN 0.135 nan 8.250 nan 0.000 0.441 68 M N 1.180 120.705 119.600 -0.126 0.000 2.117 68 M HA -0.204 4.275 4.480 -0.002 0.000 0.262 68 M C 2.143 178.259 176.300 -0.306 0.000 1.065 68 M CA 1.828 56.942 55.300 -0.310 0.000 1.114 68 M CB -0.478 31.638 32.600 -0.806 0.000 1.361 68 M HN 0.235 nan 8.290 nan 0.000 0.408 69 Q N 0.887 120.556 119.800 -0.218 0.000 2.045 69 Q HA -0.202 4.137 4.340 -0.002 0.000 0.206 69 Q C 1.520 177.404 176.000 -0.192 0.000 0.991 69 Q CA 2.828 58.530 55.803 -0.169 0.000 0.851 69 Q CB -0.465 28.222 28.738 -0.085 0.000 0.911 69 Q HN 0.720 nan 8.270 nan 0.000 0.418 70 N N -1.060 117.559 118.700 -0.135 0.000 2.188 70 N HA -0.165 4.574 4.740 -0.002 0.000 0.184 70 N C 1.808 177.223 175.510 -0.158 0.000 1.018 70 N CA 0.974 53.956 53.050 -0.115 0.000 0.858 70 N CB -0.053 38.397 38.487 -0.062 0.000 0.989 70 N HN 0.356 nan 8.380 nan 0.000 0.426 71 Q N 0.205 119.895 119.800 -0.183 0.000 2.170 71 Q HA -0.033 4.305 4.340 -0.002 0.000 0.203 71 Q C 1.381 177.202 176.000 -0.298 0.000 0.976 71 Q CA 0.943 56.626 55.803 -0.199 0.000 0.858 71 Q CB 0.208 28.840 28.738 -0.177 0.000 0.907 71 Q HN 0.224 nan 8.270 nan 0.000 0.433 72 R N -1.050 119.183 120.500 -0.446 0.000 2.297 72 R HA 0.079 4.418 4.340 -0.002 0.000 0.197 72 R C 1.111 177.130 176.300 -0.468 0.000 0.943 72 R CA 0.818 56.527 56.100 -0.652 0.000 1.038 72 R CB 0.416 29.895 30.300 -1.367 0.000 0.957 72 R HN 0.425 nan 8.270 nan 0.000 0.484 73 G N 0.154 108.783 108.800 -0.285 0.000 2.141 73 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.242 73 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.242 73 G C 0.521 175.393 174.900 -0.047 0.000 0.982 73 G CA 0.126 45.144 45.100 -0.136 0.000 0.662 73 G HN 0.597 nan 8.290 nan 0.000 0.527 74 G N -0.930 107.845 108.800 -0.041 0.000 2.580 74 G HA2 0.582 4.540 3.960 -0.002 0.000 0.278 74 G HA3 0.582 4.540 3.960 -0.002 0.000 0.278 74 G C -0.148 174.764 174.900 0.020 0.000 1.212 74 G CA -0.627 44.547 45.100 0.123 0.000 0.939 74 G HN 0.306 nan 8.290 nan 0.000 0.513 75 R N -0.179 120.329 120.500 0.014 0.000 2.409 75 R HA 0.497 4.836 4.340 -0.002 0.000 0.313 75 R C 0.037 176.293 176.300 -0.072 0.000 0.953 75 R CA -0.765 55.320 56.100 -0.024 0.000 0.849 75 R CB 1.263 31.554 30.300 -0.015 0.000 1.171 75 R HN 0.655 nan 8.270 nan 0.000 0.458 76 A N 4.673 127.427 122.820 -0.111 0.000 2.520 76 A HA 0.333 4.652 4.320 -0.002 0.000 0.245 76 A C -0.135 177.261 177.584 -0.314 0.000 1.072 76 A CA 0.198 52.071 52.037 -0.273 0.000 0.761 76 A CB 0.178 19.001 19.000 -0.296 0.000 1.004 76 A HN 0.631 nan 8.150 nan 0.000 0.499 77 L N 2.550 123.525 121.223 -0.414 0.000 2.409 77 L HA 0.506 4.845 4.340 -0.002 0.000 0.272 77 L C -1.211 175.431 176.870 -0.381 0.000 0.980 77 L CA -0.344 54.336 54.840 -0.268 0.000 0.826 77 L CB 1.723 43.712 42.059 -0.116 0.000 1.268 77 L HN 0.686 nan 8.230 nan 0.000 0.407 78 F N 1.641 121.600 119.950 0.015 0.000 2.425 78 F HA 0.520 5.046 4.527 -0.002 0.000 0.331 78 F C 0.480 176.290 175.800 0.017 0.000 1.085 78 F CA -0.472 57.539 58.000 0.018 0.000 1.028 78 F CB 1.462 40.470 39.000 0.014 0.000 1.177 78 F HN 0.369 nan 8.300 nan 0.000 0.487 79 Q N 0.669 120.591 119.800 0.203 0.000 2.418 79 Q HA 0.299 4.638 4.340 -0.002 0.000 0.276 79 Q C -1.080 174.991 176.000 0.118 0.000 1.081 79 Q CA -1.017 54.861 55.803 0.125 0.000 0.864 79 Q CB 1.320 30.106 28.738 0.081 0.000 1.384 79 Q HN 0.497 nan 8.270 nan 0.000 0.467 80 D N 0.896 121.345 120.400 0.081 0.000 2.478 80 D HA 0.060 4.699 4.640 -0.002 0.000 0.234 80 D C -0.188 176.160 176.300 0.080 0.000 1.154 80 D CA 0.531 54.572 54.000 0.067 0.000 0.874 80 D CB 0.491 41.325 40.800 0.058 0.000 1.198 80 D HN 0.208 nan 8.370 nan 0.000 0.455 81 L N 2.708 123.972 121.223 0.069 0.000 2.255 81 L HA 0.129 4.467 4.340 -0.002 0.000 0.289 81 L C 0.559 177.524 176.870 0.158 0.000 1.046 81 L CA -0.847 54.052 54.840 0.099 0.000 0.816 81 L CB 0.761 42.839 42.059 0.031 0.000 1.197 81 L HN 0.075 nan 8.230 nan 0.000 0.427 82 Q N 3.668 123.558 119.800 0.150 0.000 2.330 82 Q HA 0.043 4.382 4.340 -0.002 0.000 0.279 82 Q C 0.005 176.125 176.000 0.199 0.000 1.024 82 Q CA 0.068 55.955 55.803 0.140 0.000 0.900 82 Q CB 0.937 29.728 28.738 0.088 0.000 1.221 82 Q HN 0.503 nan 8.270 nan 0.000 0.396 83 K N 2.267 122.757 120.400 0.151 0.000 2.380 83 K HA 0.229 4.548 4.320 -0.002 0.000 0.267 83 K C -2.250 174.323 176.600 -0.043 0.000 0.990 83 K CA -1.189 55.122 56.287 0.041 0.000 0.946 83 K CB -0.341 32.162 32.500 0.005 0.000 0.937 83 K HN 0.166 nan 8.250 nan 0.000 0.491 84 P HA -0.072 nan 4.420 nan 0.000 0.269 84 P C 0.301 177.581 177.300 -0.034 0.000 1.217 84 P CA -0.222 62.862 63.100 -0.027 0.000 0.783 84 P CB 0.751 32.492 31.700 0.067 0.000 0.898 85 S N -0.313 115.393 115.700 0.011 0.000 2.447 85 S HA -0.094 4.375 4.470 -0.002 0.000 0.233 85 S C 0.479 174.908 174.600 -0.285 0.000 1.006 85 S CA 0.717 58.864 58.200 -0.089 0.000 0.957 85 S CB -0.428 62.759 63.200 -0.022 0.000 0.773 85 S HN 0.534 nan 8.310 nan 0.000 0.507 86 Q N -0.410 119.038 119.800 -0.586 0.000 2.451 86 Q HA 0.427 4.766 4.340 -0.002 0.000 0.281 86 Q C -0.775 174.703 176.000 -0.871 0.000 1.099 86 Q CA -0.785 54.469 55.803 -0.915 0.000 0.806 86 Q CB 1.811 29.624 28.738 -1.542 0.000 1.419 86 Q HN 0.013 nan 8.270 nan 0.000 0.427 87 D N 0.459 120.468 120.400 -0.650 0.000 2.338 87 D HA 0.058 4.696 4.640 -0.002 0.000 0.208 87 D C -0.432 175.562 176.300 -0.509 0.000 0.997 87 D CA 0.955 54.698 54.000 -0.429 0.000 0.880 87 D CB 0.814 41.471 40.800 -0.239 0.000 0.980 87 D HN 0.400 nan 8.370 nan 0.000 0.509 88 E N -0.847 118.910 120.200 -0.737 0.000 2.266 88 E HA 0.252 4.601 4.350 -0.002 0.000 0.268 88 E C -0.487 175.443 176.600 -1.116 0.000 0.879 88 E CA -0.583 55.360 56.400 -0.761 0.000 0.762 88 E CB 1.851 31.363 29.700 -0.314 0.000 1.199 88 E HN 0.021 nan 8.360 nan 0.000 0.422 89 W N 1.687 122.162 121.300 -1.374 0.000 3.005 89 W HA 0.309 4.968 4.660 -0.002 0.000 0.374 89 W C 1.070 177.330 176.519 -0.432 0.000 1.076 89 W CA 0.310 57.165 57.345 -0.816 0.000 1.794 89 W CB 0.892 29.925 29.460 -0.712 0.000 1.113 89 W HN 0.971 nan 8.180 nan 0.000 0.584 90 G N 1.132 109.821 108.800 -0.184 0.000 2.527 90 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.268 90 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.268 90 G C 0.419 175.491 174.900 0.287 0.000 1.175 90 G CA 0.398 45.558 45.100 0.100 0.000 0.962 90 G HN 0.266 nan 8.290 nan 0.000 0.560 91 T N -2.966 111.752 114.554 0.272 0.000 2.824 91 T HA 0.575 4.924 4.350 -0.002 0.000 0.277 91 T C 1.620 176.611 174.700 0.485 0.000 0.975 91 T CA 0.988 63.291 62.100 0.338 0.000 0.966 91 T CB 1.061 70.051 68.868 0.203 0.000 1.054 91 T HN 0.996 nan 8.240 nan 0.000 0.533 92 T N 0.821 115.639 114.554 0.440 0.000 2.759 92 T HA -0.102 4.247 4.350 -0.002 0.000 0.269 92 T C 1.810 176.609 174.700 0.165 0.000 1.042 92 T CA 1.278 63.548 62.100 0.283 0.000 1.140 92 T CB -0.473 68.432 68.868 0.062 0.000 0.864 92 T HN 0.459 nan 8.240 nan 0.000 0.455 93 L N 1.837 123.119 121.223 0.098 0.000 2.012 93 L HA -0.108 4.231 4.340 -0.002 0.000 0.210 93 L C 1.892 178.832 176.870 0.117 0.000 1.073 93 L CA 1.903 56.771 54.840 0.047 0.000 0.748 93 L CB -0.841 41.230 42.059 0.020 0.000 0.891 93 L HN 0.103 nan 8.230 nan 0.000 0.431 94 D N -0.137 120.362 120.400 0.165 0.000 2.123 94 D HA -0.178 4.461 4.640 -0.002 0.000 0.196 94 D C 2.154 178.591 176.300 0.228 0.000 0.992 94 D CA 1.616 55.720 54.000 0.172 0.000 0.833 94 D CB -0.200 40.702 40.800 0.170 0.000 0.954 94 D HN 0.516 nan 8.370 nan 0.000 0.455 95 A N 0.667 123.684 122.820 0.327 0.000 1.898 95 A HA -0.156 4.162 4.320 -0.002 0.000 0.216 95 A C 2.159 179.932 177.584 0.314 0.000 1.181 95 A CA 1.579 53.817 52.037 0.335 0.000 0.620 95 A CB -0.468 18.883 19.000 0.585 0.000 0.819 95 A HN 0.141 nan 8.150 nan 0.000 0.442 96 M N -0.139 119.656 119.600 0.325 0.000 2.175 96 M HA -0.047 4.432 4.480 -0.002 0.000 0.264 96 M C 1.790 178.214 176.300 0.208 0.000 1.063 96 M CA 1.640 57.118 55.300 0.296 0.000 1.119 96 M CB -0.354 32.323 32.600 0.129 0.000 1.377 96 M HN 0.369 nan 8.290 nan 0.000 0.415 97 K N -0.563 119.928 120.400 0.152 0.000 2.026 97 K HA -0.066 4.253 4.320 -0.002 0.000 0.208 97 K C 2.000 178.674 176.600 0.123 0.000 1.048 97 K CA 1.430 57.787 56.287 0.116 0.000 0.929 97 K CB -0.451 32.104 32.500 0.091 0.000 0.713 97 K HN 0.418 nan 8.250 nan 0.000 0.439 98 A N 1.538 124.441 122.820 0.140 0.000 1.940 98 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 98 A C 2.361 179.990 177.584 0.076 0.000 1.176 98 A CA 1.955 54.062 52.037 0.117 0.000 0.631 98 A CB -0.699 18.407 19.000 0.176 0.000 0.814 98 A HN 0.354 nan 8.150 nan 0.000 0.446 99 A N -0.137 122.767 122.820 0.139 0.000 1.898 99 A HA -0.052 4.266 4.320 -0.002 0.000 0.216 99 A C 2.116 179.830 177.584 0.215 0.000 1.181 99 A CA 1.451 53.635 52.037 0.245 0.000 0.620 99 A CB -0.570 18.778 19.000 0.580 0.000 0.819 99 A HN 0.496 nan 8.150 nan 0.000 0.442 100 I N -0.413 120.268 120.570 0.184 0.000 2.226 100 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 100 I C 2.345 178.517 176.117 0.091 0.000 1.100 100 I CA 1.077 62.457 61.300 0.133 0.000 1.374 100 I CB -0.333 37.731 38.000 0.107 0.000 1.057 100 I HN 0.151 nan 8.210 nan 0.000 0.413 101 V N 0.810 120.770 119.914 0.077 0.000 2.287 101 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 101 V C 2.417 178.532 176.094 0.035 0.000 1.053 101 V CA 1.867 64.198 62.300 0.052 0.000 1.027 101 V CB -0.600 31.252 31.823 0.049 0.000 0.646 101 V HN 0.372 nan 8.190 nan 0.000 0.447 102 L N 0.160 121.397 121.223 0.023 0.000 2.017 102 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 102 L C 2.490 179.361 176.870 0.002 0.000 1.073 102 L CA 1.980 56.807 54.840 -0.022 0.000 0.745 102 L CB -0.882 41.108 42.059 -0.116 0.000 0.894 102 L HN 0.267 nan 8.230 nan 0.000 0.432 103 E N 0.149 120.385 120.200 0.060 0.000 2.110 103 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 103 E C 2.207 178.836 176.600 0.048 0.000 0.988 103 E CA 1.242 57.682 56.400 0.067 0.000 0.804 103 E CB -0.210 29.558 29.700 0.113 0.000 0.745 103 E HN 0.570 nan 8.360 nan 0.000 0.458 104 K N 0.434 120.863 120.400 0.049 0.000 2.147 104 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 104 K C 2.346 178.967 176.600 0.035 0.000 1.049 104 K CA 1.090 57.402 56.287 0.043 0.000 0.936 104 K CB -0.148 32.376 32.500 0.040 0.000 0.722 104 K HN -0.072 nan 8.250 nan 0.000 0.446 105 S N 0.941 116.656 115.700 0.024 0.000 2.383 105 S HA -0.022 4.447 4.470 -0.002 0.000 0.227 105 S C 1.849 176.461 174.600 0.019 0.000 1.026 105 S CA 0.761 58.972 58.200 0.018 0.000 0.981 105 S CB -0.097 63.107 63.200 0.007 0.000 0.818 105 S HN 0.180 nan 8.310 nan 0.000 0.472 106 L N 1.550 122.771 121.223 -0.002 0.000 2.046 106 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 106 L C 2.599 179.517 176.870 0.080 0.000 1.077 106 L CA 1.486 56.322 54.840 -0.007 0.000 0.747 106 L CB -0.716 41.257 42.059 -0.142 0.000 0.896 106 L HN 0.488 nan 8.230 nan 0.000 0.432 107 N N -0.253 118.493 118.700 0.077 0.000 2.120 107 N HA -0.275 4.464 4.740 -0.002 0.000 0.188 107 N C 1.973 177.531 175.510 0.080 0.000 1.024 107 N CA 1.202 54.309 53.050 0.096 0.000 0.852 107 N CB 0.149 38.680 38.487 0.074 0.000 1.003 107 N HN 0.223 nan 8.380 nan 0.000 0.424 108 Q N 0.955 120.791 119.800 0.060 0.000 2.124 108 Q HA -0.018 4.320 4.340 -0.002 0.000 0.202 108 Q C 1.812 177.849 176.000 0.061 0.000 0.977 108 Q CA 1.827 57.661 55.803 0.052 0.000 0.850 108 Q CB -0.460 28.301 28.738 0.039 0.000 0.901 108 Q HN 0.435 nan 8.270 nan 0.000 0.429 109 A N -0.023 122.839 122.820 0.071 0.000 1.902 109 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 109 A C 2.100 179.739 177.584 0.092 0.000 1.181 109 A CA 1.384 53.469 52.037 0.079 0.000 0.623 109 A CB -0.749 18.306 19.000 0.092 0.000 0.818 109 A HN 0.450 nan 8.150 nan 0.000 0.443 110 L N -0.686 120.609 121.223 0.119 0.000 2.046 110 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 110 L C 2.559 179.499 176.870 0.116 0.000 1.077 110 L CA 1.139 56.050 54.840 0.118 0.000 0.747 110 L CB -0.549 41.605 42.059 0.158 0.000 0.896 110 L HN 0.376 nan 8.230 nan 0.000 0.432 111 L N -0.648 120.631 121.223 0.094 0.000 2.056 111 L HA -0.212 4.127 4.340 -0.002 0.000 0.207 111 L C 2.248 179.177 176.870 0.100 0.000 1.078 111 L CA 0.992 55.882 54.840 0.083 0.000 0.749 111 L CB -0.649 41.437 42.059 0.045 0.000 0.901 111 L HN 0.274 nan 8.230 nan 0.000 0.433 112 D N 0.100 120.546 120.400 0.077 0.000 2.117 112 D HA -0.186 4.452 4.640 -0.002 0.000 0.197 112 D C 2.060 178.399 176.300 0.065 0.000 0.987 112 D CA 1.102 55.140 54.000 0.062 0.000 0.829 112 D CB -0.162 40.665 40.800 0.045 0.000 0.961 112 D HN 0.134 nan 8.370 nan 0.000 0.460 113 L N 0.469 121.733 121.223 0.069 0.000 2.093 113 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 113 L C 2.174 179.083 176.870 0.065 0.000 1.085 113 L CA 1.709 56.578 54.840 0.048 0.000 0.755 113 L CB -0.646 41.434 42.059 0.035 0.000 0.904 113 L HN 0.134 nan 8.230 nan 0.000 0.435 114 H N -0.216 118.871 119.070 0.029 0.000 2.352 114 H HA -0.135 4.420 4.556 -0.002 0.000 0.299 114 H C 1.951 177.295 175.328 0.026 0.000 1.097 114 H CA 1.678 57.747 56.048 0.035 0.000 1.311 114 H CB 0.170 29.956 29.762 0.039 0.000 1.377 114 H HN 0.473 nan 8.280 nan 0.000 0.504 115 A N 1.067 123.992 122.820 0.175 0.000 1.902 115 A HA -0.137 4.181 4.320 -0.002 0.000 0.217 115 A C 2.568 180.172 177.584 0.033 0.000 1.181 115 A CA 1.391 53.495 52.037 0.111 0.000 0.623 115 A CB -0.828 18.224 19.000 0.086 0.000 0.818 115 A HN 0.413 nan 8.150 nan 0.000 0.443 116 L N 0.211 121.442 121.223 0.014 0.000 2.017 116 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 116 L C 2.400 179.243 176.870 -0.044 0.000 1.073 116 L CA 2.438 57.268 54.840 -0.017 0.000 0.745 116 L CB -1.164 40.880 42.059 -0.025 0.000 0.894 116 L HN 0.296 nan 8.230 nan 0.000 0.432 117 G N -1.587 107.172 108.800 -0.069 0.000 2.440 117 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 117 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 117 G C 1.579 176.421 174.900 -0.096 0.000 1.154 117 G CA 0.954 45.996 45.100 -0.096 0.000 0.767 117 G HN 0.493 nan 8.290 nan 0.000 0.552 118 S N 1.042 116.676 115.700 -0.110 0.000 2.368 118 S HA -0.013 4.456 4.470 -0.002 0.000 0.225 118 S C 2.783 177.371 174.600 -0.020 0.000 1.030 118 S CA 1.201 59.368 58.200 -0.054 0.000 0.999 118 S CB -0.393 62.809 63.200 0.004 0.000 0.844 118 S HN 0.592 nan 8.310 nan 0.000 0.459 119 A N 1.140 123.951 122.820 -0.014 0.000 1.972 119 A HA -0.082 4.237 4.320 -0.002 0.000 0.219 119 A C 1.945 179.519 177.584 -0.017 0.000 1.169 119 A CA 1.040 53.072 52.037 -0.009 0.000 0.635 119 A CB -0.311 18.684 19.000 -0.007 0.000 0.810 119 A HN 0.386 nan 8.150 nan 0.000 0.446 120 Q N -1.345 118.438 119.800 -0.028 0.000 2.403 120 Q HA 0.335 4.674 4.340 -0.002 0.000 0.203 120 Q C 0.632 176.622 176.000 -0.018 0.000 0.932 120 Q CA 0.595 56.380 55.803 -0.030 0.000 0.945 120 Q CB -0.184 28.524 28.738 -0.049 0.000 1.045 120 Q HN 0.917 nan 8.270 nan 0.000 0.511 121 A N 2.349 125.161 122.820 -0.014 0.000 2.519 121 A HA -0.176 4.142 4.320 -0.002 0.000 0.297 121 A C -0.244 177.343 177.584 0.006 0.000 1.472 121 A CA 0.934 52.969 52.037 -0.003 0.000 0.739 121 A CB -1.645 17.357 19.000 0.003 0.000 1.096 121 A HN 0.267 nan 8.150 nan 0.000 0.414 122 D N 0.182 120.583 120.400 0.001 0.000 2.460 122 D HA 0.388 5.027 4.640 -0.002 0.000 0.268 122 D C -0.989 175.333 176.300 0.038 0.000 1.153 122 D CA -1.505 52.517 54.000 0.036 0.000 0.929 122 D CB 0.826 41.650 40.800 0.041 0.000 1.015 122 D HN 0.275 nan 8.370 nan 0.000 0.502 123 P HA -0.126 nan 4.420 nan 0.000 0.225 123 P C 1.364 178.711 177.300 0.078 0.000 1.156 123 P CA 0.587 63.713 63.100 0.043 0.000 0.787 123 P CB 0.292 32.022 31.700 0.049 0.000 0.802 124 H N 0.528 119.623 119.070 0.041 0.000 2.353 124 H HA -0.088 4.467 4.556 -0.002 0.000 0.300 124 H C 1.876 177.267 175.328 0.105 0.000 1.090 124 H CA 1.130 57.217 56.048 0.064 0.000 1.327 124 H CB -0.441 29.340 29.762 0.032 0.000 1.383 124 H HN -0.036 nan 8.280 nan 0.000 0.508 125 L N 0.729 122.056 121.223 0.173 0.000 2.017 125 L HA -0.162 4.176 4.340 -0.002 0.000 0.208 125 L C 2.809 179.730 176.870 0.085 0.000 1.073 125 L CA 1.713 56.638 54.840 0.141 0.000 0.745 125 L CB -1.068 41.064 42.059 0.122 0.000 0.894 125 L HN 0.313 nan 8.230 nan 0.000 0.432 126 C N -0.143 119.133 119.300 -0.040 0.000 2.413 126 C HA -0.181 4.278 4.460 -0.002 0.000 0.276 126 C C 2.511 177.547 174.990 0.078 0.000 1.236 126 C CA 1.124 60.048 59.018 -0.157 0.000 1.735 126 C CB -1.201 26.346 27.740 -0.321 0.000 2.031 126 C HN 0.749 nan 8.230 nan 0.000 0.474 127 D N -0.303 120.123 120.400 0.043 0.000 2.117 127 D HA -0.184 4.455 4.640 -0.002 0.000 0.197 127 D C 1.887 178.207 176.300 0.034 0.000 0.987 127 D CA 1.106 55.122 54.000 0.026 0.000 0.829 127 D CB -0.352 40.430 40.800 -0.030 0.000 0.961 127 D HN 0.467 nan 8.370 nan 0.000 0.460 128 F N 0.748 120.634 119.950 -0.106 0.000 2.126 128 F HA -0.135 4.391 4.527 -0.002 0.000 0.299 128 F C 1.846 177.766 175.800 0.200 0.000 1.096 128 F CA 1.426 59.444 58.000 0.029 0.000 1.255 128 F CB -0.211 38.776 39.000 -0.023 0.000 0.997 128 F HN 0.022 nan 8.300 nan 0.000 0.479 129 L N -0.177 121.173 121.223 0.211 0.000 2.072 129 L HA -0.151 4.188 4.340 -0.002 0.000 0.205 129 L C 2.376 179.335 176.870 0.148 0.000 1.079 129 L CA 1.501 56.448 54.840 0.179 0.000 0.752 129 L CB -0.766 41.434 42.059 0.235 0.000 0.906 129 L HN 0.169 nan 8.230 nan 0.000 0.436 130 E N -0.198 120.072 120.200 0.116 0.000 2.047 130 E HA -0.162 4.186 4.350 -0.002 0.000 0.191 130 E C 2.328 178.889 176.600 -0.064 0.000 0.987 130 E CA 1.485 57.910 56.400 0.042 0.000 0.799 130 E CB -0.023 29.709 29.700 0.054 0.000 0.752 130 E HN 0.311 nan 8.360 nan 0.000 0.449 131 S N -0.121 115.475 115.700 -0.174 0.000 2.383 131 S HA -0.124 4.345 4.470 -0.002 0.000 0.227 131 S C 1.373 175.636 174.600 -0.562 0.000 1.026 131 S CA 1.239 59.195 58.200 -0.407 0.000 0.981 131 S CB -0.133 62.710 63.200 -0.595 0.000 0.818 131 S HN 0.371 nan 8.310 nan 0.000 0.472 132 H N -2.214 116.725 119.070 -0.218 0.000 2.827 132 H HA 0.383 4.937 4.556 -0.002 0.000 0.269 132 H C 0.674 175.655 175.328 -0.578 0.000 1.031 132 H CA 0.124 55.924 56.048 -0.414 0.000 1.202 132 H CB 0.482 29.862 29.762 -0.636 0.000 1.511 132 H HN 0.298 nan 8.280 nan 0.000 0.517 133 F N -1.220 118.677 119.950 -0.088 0.000 2.334 133 F HA 0.156 4.682 4.527 -0.001 0.000 0.269 133 F C 1.576 177.389 175.800 0.022 0.000 0.879 133 F CA -0.048 57.947 58.000 -0.009 0.000 1.102 133 F CB 0.136 39.133 39.000 -0.004 0.000 1.032 133 F HN -0.103 nan 8.300 nan 0.000 0.782 134 L N 0.292 121.629 121.223 0.190 0.000 2.046 134 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 134 L C 1.860 178.760 176.870 0.049 0.000 1.077 134 L CA 1.957 56.860 54.840 0.106 0.000 0.747 134 L CB -0.498 41.588 42.059 0.046 0.000 0.896 134 L HN 0.165 nan 8.230 nan 0.000 0.432 135 D N -0.149 120.257 120.400 0.010 0.000 2.149 135 D HA -0.211 4.428 4.640 -0.002 0.000 0.201 135 D C 2.107 178.402 176.300 -0.009 0.000 0.972 135 D CA 0.859 54.852 54.000 -0.012 0.000 0.835 135 D CB 0.184 40.962 40.800 -0.036 0.000 0.966 135 D HN 0.285 nan 8.370 nan 0.000 0.476 136 E N 0.029 120.220 120.200 -0.015 0.000 2.085 136 E HA -0.229 4.119 4.350 -0.002 0.000 0.194 136 E C 1.673 178.286 176.600 0.021 0.000 0.994 136 E CA 1.028 57.416 56.400 -0.019 0.000 0.801 136 E CB 0.073 29.737 29.700 -0.060 0.000 0.743 136 E HN 0.188 nan 8.360 nan 0.000 0.453 137 E N 0.306 120.545 120.200 0.066 0.000 2.047 137 E HA -0.131 4.217 4.350 -0.002 0.000 0.191 137 E C 2.312 178.942 176.600 0.049 0.000 0.987 137 E CA 0.875 57.324 56.400 0.083 0.000 0.799 137 E CB -0.337 29.440 29.700 0.129 0.000 0.752 137 E HN 0.198 nan 8.360 nan 0.000 0.449 138 V N 1.769 121.704 119.914 0.034 0.000 2.287 138 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 138 V C 2.327 178.424 176.094 0.006 0.000 1.053 138 V CA 1.920 64.230 62.300 0.017 0.000 1.027 138 V CB -0.367 31.460 31.823 0.006 0.000 0.646 138 V HN 0.244 nan 8.190 nan 0.000 0.447 139 K N -0.633 119.766 120.400 -0.002 0.000 2.063 139 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 139 K C 2.086 178.678 176.600 -0.013 0.000 1.048 139 K CA 1.580 57.859 56.287 -0.014 0.000 0.928 139 K CB -0.389 32.098 32.500 -0.021 0.000 0.713 139 K HN 0.289 nan 8.250 nan 0.000 0.442 140 L N 1.428 122.651 121.223 -0.001 0.000 2.056 140 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 140 L C 1.886 178.770 176.870 0.023 0.000 1.078 140 L CA 1.458 56.301 54.840 0.006 0.000 0.749 140 L CB -0.181 41.884 42.059 0.011 0.000 0.901 140 L HN 0.132 nan 8.230 nan 0.000 0.433 141 I N -0.533 120.055 120.570 0.030 0.000 2.315 141 I HA -0.265 3.903 4.170 -0.002 0.000 0.248 141 I C 2.439 178.562 176.117 0.010 0.000 1.117 141 I CA 1.199 62.521 61.300 0.036 0.000 1.404 141 I CB -0.332 37.692 38.000 0.040 0.000 1.071 141 I HN 0.245 nan 8.210 nan 0.000 0.419 142 K N 1.827 122.223 120.400 -0.007 0.000 2.026 142 K HA -0.224 4.095 4.320 -0.002 0.000 0.208 142 K C 2.048 178.609 176.600 -0.065 0.000 1.048 142 K CA 1.698 57.969 56.287 -0.026 0.000 0.929 142 K CB -0.266 32.219 32.500 -0.025 0.000 0.713 142 K HN 0.097 nan 8.250 nan 0.000 0.439 143 K N -0.105 120.240 120.400 -0.091 0.000 2.032 143 K HA -0.131 4.188 4.320 -0.002 0.000 0.209 143 K C 2.080 178.483 176.600 -0.329 0.000 1.048 143 K CA 1.908 58.062 56.287 -0.222 0.000 0.927 143 K CB -0.138 32.258 32.500 -0.173 0.000 0.712 143 K HN 0.179 nan 8.250 nan 0.000 0.441 144 M N -0.187 119.350 119.600 -0.105 0.000 2.159 144 M HA -0.088 4.390 4.480 -0.002 0.000 0.263 144 M C 2.266 178.565 176.300 -0.001 0.000 1.063 144 M CA 1.711 57.013 55.300 0.002 0.000 1.110 144 M CB -0.406 32.276 32.600 0.136 0.000 1.374 144 M HN 0.404 nan 8.290 nan 0.000 0.411 145 G N 0.310 109.103 108.800 -0.013 0.000 2.418 145 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 145 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 145 G C 1.004 175.897 174.900 -0.011 0.000 1.158 145 G CA 1.050 46.149 45.100 -0.002 0.000 0.771 145 G HN 0.335 nan 8.290 nan 0.000 0.545 146 D N 0.254 120.628 120.400 -0.042 0.000 2.104 146 D HA -0.101 4.538 4.640 -0.002 0.000 0.194 146 D C 2.235 178.584 176.300 0.080 0.000 0.994 146 D CA 1.000 54.993 54.000 -0.012 0.000 0.830 146 D CB -0.396 40.371 40.800 -0.055 0.000 0.959 146 D HN 0.273 nan 8.370 nan 0.000 0.452 147 H N -0.012 119.063 119.070 0.009 0.000 2.321 147 H HA -0.055 4.500 4.556 -0.002 0.000 0.300 147 H C 2.136 177.345 175.328 -0.198 0.000 1.087 147 H CA 0.454 56.496 56.048 -0.010 0.000 1.319 147 H CB -0.769 28.976 29.762 -0.029 0.000 1.379 147 H HN 0.081 nan 8.280 nan 0.000 0.501 148 L N 0.547 121.768 121.223 -0.002 0.000 2.013 148 L HA -0.179 4.159 4.340 -0.002 0.000 0.212 148 L C 2.216 179.035 176.870 -0.084 0.000 1.073 148 L CA 1.961 56.760 54.840 -0.069 0.000 0.753 148 L CB -1.054 40.999 42.059 -0.009 0.000 0.890 148 L HN 0.197 nan 8.230 nan 0.000 0.432 149 T N -0.204 114.329 114.554 -0.035 0.000 2.746 149 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 149 T C 1.775 176.449 174.700 -0.043 0.000 1.039 149 T CA 1.547 63.631 62.100 -0.027 0.000 1.142 149 T CB -0.298 68.569 68.868 -0.001 0.000 0.866 149 T HN 0.413 nan 8.240 nan 0.000 0.444 150 N N 0.812 119.490 118.700 -0.036 0.000 2.188 150 N HA 0.045 4.784 4.740 -0.002 0.000 0.184 150 N C 1.940 177.344 175.510 -0.176 0.000 1.018 150 N CA 0.906 53.942 53.050 -0.024 0.000 0.858 150 N CB -0.199 38.381 38.487 0.156 0.000 0.989 150 N HN 0.377 nan 8.380 nan 0.000 0.426 151 I N 1.710 122.021 120.570 -0.432 0.000 2.179 151 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 151 I C 2.354 178.347 176.117 -0.206 0.000 1.088 151 I CA 1.137 62.143 61.300 -0.489 0.000 1.357 151 I CB -0.199 37.435 38.000 -0.611 0.000 1.051 151 I HN 0.113 nan 8.210 nan 0.000 0.409 152 Q N 0.096 119.811 119.800 -0.141 0.000 2.124 152 Q HA -0.247 4.092 4.340 -0.002 0.000 0.202 152 Q C 2.316 178.289 176.000 -0.044 0.000 0.977 152 Q CA 1.431 57.192 55.803 -0.070 0.000 0.850 152 Q CB -0.224 28.486 28.738 -0.047 0.000 0.901 152 Q HN 0.373 nan 8.270 nan 0.000 0.429 153 R N 0.524 121.000 120.500 -0.041 0.000 2.115 153 R HA -0.090 4.249 4.340 -0.002 0.000 0.230 153 R C 1.844 178.140 176.300 -0.008 0.000 1.111 153 R CA 0.864 56.955 56.100 -0.015 0.000 0.976 153 R CB 0.005 30.303 30.300 -0.004 0.000 0.870 153 R HN 0.228 nan 8.270 nan 0.000 0.445 154 L N 0.287 121.499 121.223 -0.018 0.000 2.341 154 L HA 0.048 4.387 4.340 -0.002 0.000 0.214 154 L C 0.706 177.580 176.870 0.007 0.000 1.115 154 L CA -0.102 54.740 54.840 0.004 0.000 0.820 154 L CB 0.164 42.232 42.059 0.016 0.000 0.944 154 L HN -0.028 nan 8.230 nan 0.000 0.452 159 A N 0.443 123.283 122.820 0.034 0.000 1.898 159 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 159 A C 1.875 179.495 177.584 0.060 0.000 1.181 159 A CA 2.229 54.291 52.037 0.042 0.000 0.620 159 A CB -0.444 18.580 19.000 0.039 0.000 0.819 159 A HN 0.578 nan 8.150 nan 0.000 0.442 160 G N -0.000 108.834 108.800 0.057 0.000 2.421 160 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.216 160 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.216 160 G C 1.514 176.471 174.900 0.096 0.000 1.171 160 G CA 1.257 46.399 45.100 0.071 0.000 0.775 160 G HN 0.548 nan 8.290 nan 0.000 0.543 161 L N 1.592 122.860 121.223 0.075 0.000 2.012 161 L HA 0.103 4.442 4.340 -0.002 0.000 0.210 161 L C 2.772 179.731 176.870 0.148 0.000 1.073 161 L CA 2.590 57.491 54.840 0.102 0.000 0.748 161 L CB -1.025 41.072 42.059 0.063 0.000 0.891 161 L HN 0.161 nan 8.230 nan 0.000 0.431 162 G N -1.289 107.573 108.800 0.104 0.000 2.418 162 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.217 162 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.217 162 G C 1.512 176.486 174.900 0.123 0.000 1.158 162 G CA 0.804 45.962 45.100 0.097 0.000 0.771 162 G HN 0.561 nan 8.290 nan 0.000 0.545 163 E N -0.828 119.448 120.200 0.128 0.000 2.077 163 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 163 E C 2.045 178.756 176.600 0.185 0.000 0.989 163 E CA 0.782 57.269 56.400 0.146 0.000 0.800 163 E CB -0.298 29.489 29.700 0.146 0.000 0.746 163 E HN 0.512 nan 8.360 nan 0.000 0.452 164 Y N 1.036 121.377 120.300 0.068 0.000 2.128 164 Y HA -0.221 4.328 4.550 -0.002 0.000 0.284 164 Y C 1.892 177.813 175.900 0.035 0.000 1.154 164 Y CA 1.777 59.905 58.100 0.046 0.000 1.149 164 Y CB -0.266 38.213 38.460 0.032 0.000 0.976 164 Y HN 0.034 nan 8.280 nan 0.000 0.505 165 L N -1.322 119.945 121.223 0.073 0.000 2.083 165 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 165 L C 2.333 179.156 176.870 -0.079 0.000 1.083 165 L CA 1.456 56.272 54.840 -0.040 0.000 0.752 165 L CB -0.717 41.387 42.059 0.076 0.000 0.899 165 L HN 0.286 nan 8.230 nan 0.000 0.433 166 F N 0.920 120.789 119.950 -0.134 0.000 2.102 166 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 166 F C 2.666 178.319 175.800 -0.244 0.000 1.105 166 F CA 1.772 59.666 58.000 -0.177 0.000 1.239 166 F CB -0.185 38.717 39.000 -0.164 0.000 0.991 166 F HN 0.069 nan 8.300 nan 0.000 0.474 167 E N 0.364 120.448 120.200 -0.193 0.000 2.110 167 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 167 E C 2.258 178.626 176.600 -0.386 0.000 0.988 167 E CA 0.962 57.176 56.400 -0.311 0.000 0.804 167 E CB -0.071 29.531 29.700 -0.163 0.000 0.745 167 E HN 0.322 nan 8.360 nan 0.000 0.458 168 R N -0.129 120.114 120.500 -0.428 0.000 2.093 168 R HA 0.042 4.381 4.340 -0.002 0.000 0.224 168 R C 2.433 178.547 176.300 -0.311 0.000 1.101 168 R CA 0.674 56.533 56.100 -0.401 0.000 0.979 168 R CB -0.259 29.723 30.300 -0.531 0.000 0.877 168 R HN 0.293 nan 8.270 nan 0.000 0.441 169 L N -0.922 120.111 121.223 -0.318 0.000 2.609 169 L HA 0.126 4.465 4.340 -0.002 0.000 0.230 169 L C 1.589 178.275 176.870 -0.307 0.000 1.087 169 L CA 0.463 55.154 54.840 -0.248 0.000 0.874 169 L CB 0.221 42.181 42.059 -0.165 0.000 1.114 169 L HN 0.051 nan 8.230 nan 0.000 0.488 170 T N -0.259 113.984 114.554 -0.520 0.000 3.045 170 T HA 0.259 4.608 4.350 -0.002 0.000 0.239 170 T C 0.945 175.287 174.700 -0.597 0.000 1.008 170 T CA 0.182 61.907 62.100 -0.625 0.000 1.143 170 T CB 0.341 68.546 68.868 -1.104 0.000 0.894 170 T HN -0.084 nan 8.240 nan 0.000 0.451 171 L N 0.000 120.799 121.223 -0.707 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 171 L CA 0.000 54.541 54.840 -0.498 0.000 0.813 171 L CB 0.000 41.730 42.059 -0.548 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502