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 2ivg_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE GPTKPF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.677 125.252 120.570 0.007 0.000 2.752 2 I HA 0.191 4.363 4.170 0.004 0.000 0.287 2 I C -0.625 175.496 176.117 0.007 0.000 1.188 2 I CA 0.572 61.877 61.300 0.009 0.000 1.427 2 I CB 0.303 38.309 38.000 0.010 0.000 1.365 2 I HN 0.605 nan 8.210 nan 0.000 0.585 3 Q N 6.118 125.923 119.800 0.008 0.000 2.372 3 Q HA 0.482 4.824 4.340 0.004 0.000 0.273 3 Q C -1.124 174.879 176.000 0.006 0.000 1.078 3 Q CA -0.733 55.074 55.803 0.006 0.000 0.806 3 Q CB 2.148 30.890 28.738 0.006 0.000 1.332 3 Q HN 0.753 nan 8.270 nan 0.000 0.435 4 S N 0.996 116.697 115.700 0.003 0.000 2.595 4 S HA 0.647 5.120 4.470 0.004 0.000 0.281 4 S C -0.561 174.038 174.600 -0.001 0.000 1.117 4 S CA -0.883 57.318 58.200 0.001 0.000 0.873 4 S CB 2.408 65.608 63.200 0.001 0.000 1.108 4 S HN 0.360 nan 8.310 nan 0.000 0.477 5 Q N 0.842 120.640 119.800 -0.004 0.000 2.226 5 Q HA 0.507 4.850 4.340 0.004 0.000 0.256 5 Q C 0.577 176.573 176.000 -0.007 0.000 0.962 5 Q CA -0.537 55.262 55.803 -0.005 0.000 0.887 5 Q CB 1.812 30.545 28.738 -0.008 0.000 1.282 5 Q HN 0.932 nan 8.270 nan 0.000 0.449 6 I N -2.212 118.354 120.570 -0.007 0.000 4.327 6 I HA 0.358 4.531 4.170 0.004 0.000 0.331 6 I C 0.063 176.176 176.117 -0.008 0.000 1.348 6 I CA -0.156 61.140 61.300 -0.007 0.000 1.152 6 I CB 0.712 38.708 38.000 -0.006 0.000 1.151 6 I HN 0.232 nan 8.210 nan 0.000 0.410 7 N N 2.181 120.876 118.700 -0.008 0.000 2.540 7 N HA 0.263 5.006 4.740 0.004 0.000 0.275 7 N C 0.900 176.404 175.510 -0.010 0.000 1.053 7 N CA -0.778 52.267 53.050 -0.008 0.000 0.876 7 N CB 1.370 39.853 38.487 -0.006 0.000 1.284 7 N HN 0.298 nan 8.380 nan 0.000 0.518 8 R N 2.689 123.182 120.500 -0.012 0.000 2.200 8 R HA -0.080 4.263 4.340 0.004 0.000 0.234 8 R C 0.297 176.590 176.300 -0.012 0.000 1.127 8 R CA 1.022 57.113 56.100 -0.014 0.000 0.989 8 R CB -0.286 30.004 30.300 -0.017 0.000 0.869 8 R HN 0.350 nan 8.270 nan 0.000 0.459 9 N N 1.115 119.810 118.700 -0.009 0.000 2.289 9 N HA -0.095 4.648 4.740 0.004 0.000 0.184 9 N C 1.638 177.145 175.510 -0.005 0.000 1.016 9 N CA 1.047 54.093 53.050 -0.007 0.000 0.872 9 N CB -0.087 38.396 38.487 -0.005 0.000 0.973 9 N HN 0.244 nan 8.380 nan 0.000 0.433 10 I N 1.103 121.669 120.570 -0.006 0.000 2.179 10 I HA -0.168 4.004 4.170 0.004 0.000 0.242 10 I C 2.121 178.236 176.117 -0.005 0.000 1.088 10 I CA 1.127 62.425 61.300 -0.004 0.000 1.357 10 I CB -0.767 37.230 38.000 -0.004 0.000 1.051 10 I HN 0.087 nan 8.210 nan 0.000 0.409 11 R N 0.352 120.848 120.500 -0.008 0.000 2.153 11 R HA 0.068 4.410 4.340 0.004 0.000 0.218 11 R C 2.248 178.543 176.300 -0.008 0.000 1.072 11 R CA 0.568 56.662 56.100 -0.009 0.000 0.990 11 R CB -0.381 29.910 30.300 -0.016 0.000 0.889 11 R HN 0.391 nan 8.270 nan 0.000 0.452 12 L N 0.454 121.672 121.223 -0.008 0.000 2.156 12 L HA -0.122 4.221 4.340 0.004 0.000 0.208 12 L C 1.594 178.464 176.870 0.000 0.000 1.095 12 L CA 0.958 55.795 54.840 -0.006 0.000 0.770 12 L CB -0.332 41.722 42.059 -0.008 0.000 0.914 12 L HN 0.006 nan 8.230 nan 0.000 0.439 13 D N 0.197 120.597 120.400 0.000 0.000 2.117 13 D HA -0.172 4.471 4.640 0.004 0.000 0.198 13 D C 2.056 178.359 176.300 0.005 0.000 0.982 13 D CA 0.969 54.971 54.000 0.003 0.000 0.828 13 D CB -0.084 40.717 40.800 0.001 0.000 0.967 13 D HN 0.114 nan 8.370 nan 0.000 0.464 14 L N 1.092 122.317 121.223 0.004 0.000 2.046 14 L HA -0.098 4.245 4.340 0.004 0.000 0.208 14 L C 2.116 178.993 176.870 0.013 0.000 1.077 14 L CA 1.824 56.668 54.840 0.007 0.000 0.747 14 L CB -0.893 41.168 42.059 0.004 0.000 0.896 14 L HN -0.020 nan 8.230 nan 0.000 0.432 15 A N -0.578 122.250 122.820 0.013 0.000 1.892 15 A HA -0.271 4.052 4.320 0.004 0.000 0.218 15 A C 2.007 179.610 177.584 0.032 0.000 1.188 15 A CA 2.116 54.168 52.037 0.025 0.000 0.631 15 A CB -0.969 18.041 19.000 0.017 0.000 0.822 15 A HN 0.579 nan 8.150 nan 0.000 0.447 16 D N -0.026 120.387 120.400 0.022 0.000 2.117 16 D HA -0.061 4.581 4.640 0.004 0.000 0.197 16 D C 2.250 178.561 176.300 0.018 0.000 0.987 16 D CA 1.559 55.572 54.000 0.022 0.000 0.829 16 D CB -0.532 40.277 40.800 0.015 0.000 0.961 16 D HN 0.450 nan 8.370 nan 0.000 0.460 17 A N 0.866 123.695 122.820 0.014 0.000 1.902 17 A HA -0.142 4.181 4.320 0.004 0.000 0.217 17 A C 2.405 179.994 177.584 0.009 0.000 1.181 17 A CA 0.888 52.931 52.037 0.009 0.000 0.623 17 A CB -0.754 18.251 19.000 0.007 0.000 0.818 17 A HN 0.179 nan 8.150 nan 0.000 0.443 18 I N -0.247 120.333 120.570 0.017 0.000 2.163 18 I HA -0.297 3.876 4.170 0.004 0.000 0.243 18 I C 2.387 178.512 176.117 0.013 0.000 1.085 18 I CA 1.362 62.674 61.300 0.020 0.000 1.347 18 I CB -0.346 37.678 38.000 0.041 0.000 1.044 18 I HN 0.306 nan 8.210 nan 0.000 0.408 19 L N -0.318 120.923 121.223 0.029 0.000 2.083 19 L HA -0.221 4.121 4.340 0.004 0.000 0.209 19 L C 2.537 179.403 176.870 -0.006 0.000 1.083 19 L CA 0.788 55.641 54.840 0.021 0.000 0.752 19 L CB -0.480 41.613 42.059 0.056 0.000 0.899 19 L HN 0.302 nan 8.230 nan 0.000 0.433 20 L N -0.571 120.652 121.223 -0.001 0.000 2.005 20 L HA -0.199 4.144 4.340 0.004 0.000 0.207 20 L C 2.786 179.645 176.870 -0.018 0.000 1.072 20 L CA 1.981 56.816 54.840 -0.008 0.000 0.744 20 L CB -0.701 41.357 42.059 -0.002 0.000 0.895 20 L HN 0.160 nan 8.230 nan 0.000 0.433 21 S N -0.613 115.077 115.700 -0.017 0.000 2.365 21 S HA -0.334 4.138 4.470 0.004 0.000 0.225 21 S C 2.244 176.819 174.600 -0.042 0.000 1.039 21 S CA 2.055 60.241 58.200 -0.024 0.000 1.033 21 S CB -0.435 62.755 63.200 -0.017 0.000 0.887 21 S HN 0.533 nan 8.310 nan 0.000 0.447 22 K N 0.489 120.853 120.400 -0.061 0.000 2.063 22 K HA -0.093 4.230 4.320 0.004 0.000 0.208 22 K C 2.178 178.717 176.600 -0.102 0.000 1.048 22 K CA 1.355 57.578 56.287 -0.108 0.000 0.928 22 K CB -0.587 31.803 32.500 -0.183 0.000 0.713 22 K HN 0.414 nan 8.250 nan 0.000 0.442 23 A N 1.395 124.170 122.820 -0.075 0.000 1.877 23 A HA -0.176 4.146 4.320 0.004 0.000 0.216 23 A C 1.932 179.491 177.584 -0.043 0.000 1.186 23 A CA 1.784 53.787 52.037 -0.057 0.000 0.620 23 A CB -0.394 18.585 19.000 -0.034 0.000 0.822 23 A HN 0.340 nan 8.150 nan 0.000 0.443 24 K N -0.312 120.068 120.400 -0.035 0.000 2.147 24 K HA -0.098 4.225 4.320 0.004 0.000 0.205 24 K C 1.589 178.172 176.600 -0.029 0.000 1.049 24 K CA 1.550 57.822 56.287 -0.026 0.000 0.936 24 K CB -0.109 32.379 32.500 -0.020 0.000 0.722 24 K HN 0.409 nan 8.250 nan 0.000 0.446 25 K N 0.506 120.884 120.400 -0.038 0.000 2.404 25 K HA -0.033 4.290 4.320 0.004 0.000 0.194 25 K C -0.240 176.333 176.600 -0.045 0.000 1.023 25 K CA 0.192 56.456 56.287 -0.037 0.000 1.094 25 K CB 0.294 32.770 32.500 -0.039 0.000 0.841 25 K HN 0.010 nan 8.250 nan 0.000 0.523 26 D N 0.989 121.357 120.400 -0.053 0.000 2.708 26 D HA -0.165 4.478 4.640 0.004 0.000 0.236 26 D C -1.165 175.094 176.300 -0.070 0.000 1.146 26 D CA 0.431 54.397 54.000 -0.056 0.000 0.662 26 D CB -0.663 40.115 40.800 -0.036 0.000 1.059 26 D HN -0.058 nan 8.370 nan 0.000 0.428 27 L N 0.342 121.505 121.223 -0.101 0.000 2.375 27 L HA 0.562 4.904 4.340 0.004 0.000 0.268 27 L C 1.064 177.823 176.870 -0.186 0.000 1.058 27 L CA -0.599 54.170 54.840 -0.119 0.000 0.803 27 L CB 1.444 43.430 42.059 -0.122 0.000 1.212 27 L HN 0.251 nan 8.230 nan 0.000 0.451 28 S N 0.156 115.766 115.700 -0.151 0.000 2.651 28 S HA 0.455 4.927 4.470 0.004 0.000 0.291 28 S C 1.057 175.545 174.600 -0.187 0.000 1.141 28 S CA -0.500 57.601 58.200 -0.165 0.000 1.027 28 S CB 0.552 63.731 63.200 -0.035 0.000 1.043 28 S HN 0.373 nan 8.310 nan 0.000 0.530 29 F N 0.873 120.829 119.950 0.010 0.000 2.171 29 F HA -0.006 4.524 4.527 0.005 0.000 0.300 29 F C 2.870 178.679 175.800 0.014 0.000 1.090 29 F CA 1.284 59.291 58.000 0.011 0.000 1.293 29 F CB -0.748 38.257 39.000 0.010 0.000 1.013 29 F HN 0.783 nan 8.300 nan 0.000 0.486 30 A N 0.805 123.734 122.820 0.182 0.000 1.892 30 A HA -0.291 4.031 4.320 0.004 0.000 0.218 30 A C 2.155 179.783 177.584 0.072 0.000 1.188 30 A CA 2.205 54.306 52.037 0.107 0.000 0.631 30 A CB -1.003 18.043 19.000 0.077 0.000 0.822 30 A HN 0.589 nan 8.150 nan 0.000 0.447 31 E N -0.407 119.820 120.200 0.044 0.000 2.152 31 E HA -0.081 4.272 4.350 0.004 0.000 0.192 31 E C 1.851 178.468 176.600 0.028 0.000 0.983 31 E CA 1.051 57.465 56.400 0.024 0.000 0.818 31 E CB -0.412 29.289 29.700 0.002 0.000 0.758 31 E HN 0.621 nan 8.360 nan 0.000 0.467 32 I N 1.746 122.337 120.570 0.035 0.000 2.315 32 I HA -0.199 3.974 4.170 0.004 0.000 0.248 32 I C 2.608 178.767 176.117 0.070 0.000 1.117 32 I CA 1.162 62.489 61.300 0.045 0.000 1.404 32 I CB -0.196 37.837 38.000 0.053 0.000 1.071 32 I HN 0.230 nan 8.210 nan 0.000 0.419 33 A N -0.302 122.573 122.820 0.092 0.000 2.016 33 A HA -0.155 4.168 4.320 0.004 0.000 0.217 33 A C 0.990 178.612 177.584 0.062 0.000 1.162 33 A CA 0.376 52.467 52.037 0.090 0.000 0.662 33 A CB -0.620 18.443 19.000 0.105 0.000 0.812 33 A HN 0.420 nan 8.150 nan 0.000 0.450 34 D N -1.021 119.409 120.400 0.050 0.000 2.531 34 D HA 0.335 4.977 4.640 0.004 0.000 0.239 34 D C 1.231 177.548 176.300 0.030 0.000 1.144 34 D CA 1.666 55.687 54.000 0.035 0.000 0.869 34 D CB 0.018 40.834 40.800 0.027 0.000 1.160 34 D HN 0.560 nan 8.370 nan 0.000 0.484 35 G N 2.486 111.301 108.800 0.024 0.000 2.175 35 G HA2 -0.332 3.631 3.960 0.004 0.000 0.244 35 G HA3 -0.332 3.631 3.960 0.004 0.000 0.244 35 G C 1.108 176.021 174.900 0.022 0.000 0.982 35 G CA 0.751 45.863 45.100 0.020 0.000 0.641 35 G HN 0.784 nan 8.290 nan 0.000 0.527 36 T N -2.018 112.555 114.554 0.032 0.000 3.067 36 T HA 0.404 4.757 4.350 0.004 0.000 0.257 36 T C 2.604 177.317 174.700 0.022 0.000 1.105 36 T CA 1.796 63.918 62.100 0.036 0.000 1.104 36 T CB 0.127 69.033 68.868 0.063 0.000 0.925 36 T HN 2.203 nan 8.240 nan 0.000 0.498 37 G N 1.167 109.975 108.800 0.013 0.000 2.184 37 G HA2 -0.217 3.746 3.960 0.004 0.000 0.264 37 G HA3 -0.217 3.746 3.960 0.004 0.000 0.264 37 G C -0.075 174.813 174.900 -0.021 0.000 0.975 37 G CA 0.392 45.489 45.100 -0.006 0.000 0.642 37 G HN 0.639 nan 8.290 nan 0.000 0.536 38 L N 0.617 121.843 121.223 0.005 0.000 2.331 38 L HA 0.785 5.127 4.340 0.004 0.000 0.275 38 L C 1.008 177.910 176.870 0.053 0.000 1.022 38 L CA -0.677 54.165 54.840 0.003 0.000 0.812 38 L CB 1.777 43.880 42.059 0.074 0.000 1.257 38 L HN 0.268 nan 8.230 nan 0.000 0.435 39 A N 1.286 124.135 122.820 0.049 0.000 2.445 39 A HA 0.056 4.379 4.320 0.004 0.000 0.242 39 A C 1.185 178.835 177.584 0.110 0.000 1.075 39 A CA -0.067 52.007 52.037 0.063 0.000 0.777 39 A CB 0.262 19.285 19.000 0.039 0.000 1.013 39 A HN 0.971 nan 8.150 nan 0.000 0.493 40 E N 1.621 121.865 120.200 0.074 0.000 2.114 40 E HA -0.276 4.077 4.350 0.004 0.000 0.199 40 E C 2.008 178.632 176.600 0.041 0.000 1.008 40 E CA 1.745 58.188 56.400 0.072 0.000 0.810 40 E CB -0.142 29.594 29.700 0.061 0.000 0.739 40 E HN 0.822 nan 8.360 nan 0.000 0.456 41 A N 0.129 122.968 122.820 0.031 0.000 1.930 41 A HA -0.151 4.171 4.320 0.004 0.000 0.217 41 A C 1.930 179.524 177.584 0.016 0.000 1.175 41 A CA 1.090 53.121 52.037 -0.010 0.000 0.627 41 A CB -0.703 18.292 19.000 -0.008 0.000 0.815 41 A HN 0.469 nan 8.150 nan 0.000 0.443 42 F N 0.503 120.433 119.950 -0.034 0.000 2.113 42 F HA -0.119 4.411 4.527 0.005 0.000 0.297 42 F C 2.258 178.050 175.800 -0.014 0.000 1.103 42 F CA 1.940 59.929 58.000 -0.018 0.000 1.248 42 F CB -0.155 38.839 39.000 -0.010 0.000 0.999 42 F HN 0.027 nan 8.300 nan 0.000 0.475 43 V N -0.331 119.662 119.914 0.132 0.000 2.358 43 V HA -0.290 3.833 4.120 0.004 0.000 0.246 43 V C 2.280 178.356 176.094 -0.031 0.000 1.047 43 V CA 2.313 64.654 62.300 0.070 0.000 1.035 43 V CB -1.165 30.742 31.823 0.139 0.000 0.658 43 V HN 0.407 nan 8.190 nan 0.000 0.452 44 T N 0.687 115.203 114.554 -0.064 0.000 2.652 44 T HA -0.198 4.154 4.350 0.004 0.000 0.267 44 T C 2.108 176.676 174.700 -0.220 0.000 1.039 44 T CA 1.766 63.748 62.100 -0.196 0.000 1.153 44 T CB -0.515 68.095 68.868 -0.430 0.000 0.863 44 T HN 0.571 nan 8.240 nan 0.000 0.428 45 A N 1.488 124.165 122.820 -0.239 0.000 1.940 45 A HA 0.066 4.389 4.320 0.004 0.000 0.219 45 A C 2.642 180.077 177.584 -0.248 0.000 1.176 45 A CA 2.007 53.896 52.037 -0.247 0.000 0.631 45 A CB -1.143 17.695 19.000 -0.270 0.000 0.814 45 A HN 0.528 nan 8.150 nan 0.000 0.446 46 A N -0.104 122.532 122.820 -0.308 0.000 1.877 46 A HA -0.072 4.250 4.320 0.004 0.000 0.216 46 A C 2.156 179.678 177.584 -0.103 0.000 1.186 46 A CA 1.524 53.422 52.037 -0.231 0.000 0.620 46 A CB -0.701 18.167 19.000 -0.221 0.000 0.822 46 A HN 0.488 nan 8.150 nan 0.000 0.443 47 L N -0.714 120.476 121.223 -0.054 0.000 2.081 47 L HA -0.175 4.167 4.340 0.004 0.000 0.212 47 L C 1.892 178.762 176.870 -0.001 0.000 1.080 47 L CA 1.039 55.886 54.840 0.013 0.000 0.754 47 L CB -0.521 41.599 42.059 0.103 0.000 0.893 47 L HN 0.355 nan 8.230 nan 0.000 0.433 48 L N -0.332 120.866 121.223 -0.042 0.000 2.627 48 L HA 0.177 4.520 4.340 0.004 0.000 0.232 48 L C 1.280 178.117 176.870 -0.056 0.000 1.150 48 L CA 0.424 55.238 54.840 -0.044 0.000 0.917 48 L CB -0.392 41.619 42.059 -0.080 0.000 1.104 48 L HN 0.489 nan 8.230 nan 0.000 0.445 49 G N -0.176 108.586 108.800 -0.063 0.000 2.132 49 G HA2 -0.230 3.733 3.960 0.004 0.000 0.234 49 G HA3 -0.230 3.733 3.960 0.004 0.000 0.234 49 G C 0.713 175.567 174.900 -0.076 0.000 0.989 49 G CA -0.030 45.036 45.100 -0.058 0.000 0.676 49 G HN 0.358 nan 8.290 nan 0.000 0.522 50 Q N -0.865 118.868 119.800 -0.113 0.000 2.217 50 Q HA 0.256 4.598 4.340 0.004 0.000 0.217 50 Q C 0.821 176.725 176.000 -0.161 0.000 0.844 50 Q CA 0.696 56.426 55.803 -0.122 0.000 0.957 50 Q CB 0.836 29.500 28.738 -0.123 0.000 1.127 50 Q HN 0.663 nan 8.270 nan 0.000 0.503 51 Q N -0.613 119.057 119.800 -0.218 0.000 2.511 51 Q HA 0.707 5.050 4.340 0.004 0.000 0.289 51 Q C -1.305 174.592 176.000 -0.172 0.000 1.021 51 Q CA -0.639 54.995 55.803 -0.281 0.000 0.785 51 Q CB 2.101 30.372 28.738 -0.778 0.000 1.472 51 Q HN 0.059 nan 8.270 nan 0.000 0.411 52 A N 1.267 124.052 122.820 -0.058 0.000 2.306 52 A HA 0.726 5.049 4.320 0.004 0.000 0.314 52 A C -0.603 177.044 177.584 0.106 0.000 1.164 52 A CA -0.494 51.556 52.037 0.022 0.000 0.822 52 A CB 0.504 19.538 19.000 0.056 0.000 1.130 52 A HN 0.562 nan 8.150 nan 0.000 0.496 53 L N 3.176 124.451 121.223 0.086 0.000 2.307 53 L HA 0.370 4.713 4.340 0.004 0.000 0.282 53 L C -1.988 174.945 176.870 0.104 0.000 1.051 53 L CA -1.978 52.944 54.840 0.136 0.000 0.804 53 L CB 1.607 43.720 42.059 0.090 0.000 1.197 53 L HN 0.492 nan 8.230 nan 0.000 0.431 54 P HA 0.023 nan 4.420 nan 0.000 0.271 54 P C 0.207 177.536 177.300 0.048 0.000 1.233 54 P CA -0.185 62.952 63.100 0.063 0.000 0.789 54 P CB 0.702 32.430 31.700 0.046 0.000 0.951 55 A N 1.565 124.405 122.820 0.034 0.000 1.883 55 A HA -0.237 4.086 4.320 0.004 0.000 0.217 55 A C 1.758 179.358 177.584 0.026 0.000 1.186 55 A CA 2.094 54.147 52.037 0.027 0.000 0.624 55 A CB -1.367 17.645 19.000 0.020 0.000 0.822 55 A HN 0.508 nan 8.150 nan 0.000 0.444 56 D N -0.069 120.346 120.400 0.024 0.000 2.117 56 D HA -0.051 4.591 4.640 0.004 0.000 0.197 56 D C 2.251 178.568 176.300 0.028 0.000 0.987 56 D CA 1.552 55.565 54.000 0.022 0.000 0.829 56 D CB -0.486 40.325 40.800 0.017 0.000 0.961 56 D HN 0.438 nan 8.370 nan 0.000 0.460 57 A N 1.106 123.949 122.820 0.039 0.000 1.902 57 A HA -0.033 4.289 4.320 0.004 0.000 0.217 57 A C 2.328 179.942 177.584 0.049 0.000 1.181 57 A CA 2.167 54.235 52.037 0.051 0.000 0.623 57 A CB -0.692 18.354 19.000 0.076 0.000 0.818 57 A HN 0.233 nan 8.150 nan 0.000 0.443 58 A N -0.184 122.663 122.820 0.046 0.000 1.902 58 A HA -0.178 4.145 4.320 0.004 0.000 0.217 58 A C 2.258 179.859 177.584 0.028 0.000 1.181 58 A CA 1.588 53.647 52.037 0.037 0.000 0.623 58 A CB -0.475 18.544 19.000 0.033 0.000 0.818 58 A HN 0.548 nan 8.150 nan 0.000 0.443 59 R N -1.298 119.217 120.500 0.025 0.000 2.081 59 R HA -0.095 4.248 4.340 0.004 0.000 0.235 59 R C 2.150 178.461 176.300 0.019 0.000 1.131 59 R CA 1.410 57.521 56.100 0.019 0.000 0.960 59 R CB -0.564 29.745 30.300 0.016 0.000 0.856 59 R HN 0.487 nan 8.270 nan 0.000 0.436 60 L N 0.891 122.128 121.223 0.023 0.000 1.994 60 L HA -0.177 4.165 4.340 0.004 0.000 0.208 60 L C 2.374 179.258 176.870 0.023 0.000 1.071 60 L CA 1.657 56.510 54.840 0.022 0.000 0.745 60 L CB -0.437 41.637 42.059 0.026 0.000 0.892 60 L HN 0.099 nan 8.230 nan 0.000 0.431 61 V N -2.654 117.278 119.914 0.030 0.000 2.515 61 V HA -0.027 4.096 4.120 0.004 0.000 0.250 61 V C 2.326 178.433 176.094 0.022 0.000 1.058 61 V CA 1.579 63.898 62.300 0.031 0.000 1.064 61 V CB -1.966 29.884 31.823 0.046 0.000 0.675 61 V HN 0.440 nan 8.190 nan 0.000 0.461 62 G N 0.143 108.955 108.800 0.020 0.000 2.418 62 G HA2 -0.154 3.809 3.960 0.004 0.000 0.217 62 G HA3 -0.154 3.809 3.960 0.004 0.000 0.217 62 G C 1.730 176.636 174.900 0.010 0.000 1.158 62 G CA 1.293 46.402 45.100 0.015 0.000 0.771 62 G HN 0.894 nan 8.290 nan 0.000 0.545 63 A N 0.778 123.603 122.820 0.010 0.000 1.898 63 A HA 0.040 4.362 4.320 0.004 0.000 0.216 63 A C 2.302 179.888 177.584 0.003 0.000 1.181 63 A CA 1.869 53.909 52.037 0.006 0.000 0.620 63 A CB -0.320 18.684 19.000 0.007 0.000 0.819 63 A HN 0.370 nan 8.150 nan 0.000 0.442 64 K N -0.681 119.722 120.400 0.004 0.000 2.097 64 K HA 0.018 4.341 4.320 0.004 0.000 0.206 64 K C 1.273 177.868 176.600 -0.008 0.000 1.049 64 K CA 1.196 57.482 56.287 -0.002 0.000 0.933 64 K CB -0.222 32.278 32.500 0.000 0.000 0.717 64 K HN 0.435 nan 8.250 nan 0.000 0.442 65 L N 0.478 121.698 121.223 -0.004 0.000 2.640 65 L HA 0.053 4.395 4.340 0.004 0.000 0.230 65 L C -0.586 176.280 176.870 -0.006 0.000 1.123 65 L CA -0.118 54.716 54.840 -0.009 0.000 0.900 65 L CB 0.198 42.254 42.059 -0.004 0.000 1.146 65 L HN 0.140 nan 8.230 nan 0.000 0.484 66 D N 1.063 121.462 120.400 -0.003 0.000 2.699 66 D HA -0.164 4.478 4.640 0.004 0.000 0.239 66 D C -0.223 176.077 176.300 0.000 0.000 1.136 66 D CA 0.854 54.853 54.000 -0.002 0.000 0.668 66 D CB -1.192 39.605 40.800 -0.004 0.000 1.060 66 D HN 0.195 nan 8.370 nan 0.000 0.429 67 L N 0.611 121.835 121.223 0.003 0.000 2.375 67 L HA 0.268 4.611 4.340 0.004 0.000 0.271 67 L C 1.334 178.207 176.870 0.005 0.000 1.107 67 L CA -0.865 53.977 54.840 0.005 0.000 0.806 67 L CB 0.659 42.723 42.059 0.008 0.000 1.146 67 L HN 0.020 nan 8.230 nan 0.000 0.447 68 D N 0.729 121.131 120.400 0.004 0.000 2.384 68 D HA -0.014 4.629 4.640 0.004 0.000 0.244 68 D C 0.621 176.924 176.300 0.005 0.000 1.251 68 D CA -0.340 53.662 54.000 0.004 0.000 0.961 68 D CB 0.701 41.503 40.800 0.003 0.000 1.116 68 D HN 0.350 nan 8.370 nan 0.000 0.484 69 E N -0.443 119.759 120.200 0.005 0.000 2.152 69 E HA -0.108 4.245 4.350 0.004 0.000 0.192 69 E C 1.290 177.894 176.600 0.006 0.000 0.983 69 E CA 0.783 57.186 56.400 0.005 0.000 0.818 69 E CB -0.205 29.498 29.700 0.005 0.000 0.758 69 E HN 0.487 nan 8.360 nan 0.000 0.467 70 D N 0.177 120.580 120.400 0.005 0.000 2.144 70 D HA -0.063 4.580 4.640 0.004 0.000 0.199 70 D C 1.959 178.262 176.300 0.005 0.000 0.984 70 D CA 0.829 54.832 54.000 0.004 0.000 0.834 70 D CB -0.112 40.690 40.800 0.003 0.000 0.955 70 D HN -0.029 nan 8.370 nan 0.000 0.465 71 S N -0.057 115.646 115.700 0.006 0.000 2.368 71 S HA -0.029 4.443 4.470 0.004 0.000 0.224 71 S C 2.146 176.751 174.600 0.009 0.000 1.029 71 S CA 0.359 58.563 58.200 0.007 0.000 0.988 71 S CB -0.049 63.155 63.200 0.007 0.000 0.838 71 S HN 0.246 nan 8.310 nan 0.000 0.462 72 I N 1.066 121.641 120.570 0.010 0.000 2.226 72 I HA -0.185 3.987 4.170 0.004 0.000 0.245 72 I C 2.269 178.394 176.117 0.013 0.000 1.100 72 I CA 0.840 62.148 61.300 0.012 0.000 1.374 72 I CB -0.260 37.747 38.000 0.012 0.000 1.057 72 I HN 0.232 nan 8.210 nan 0.000 0.413 73 L N 0.509 121.738 121.223 0.010 0.000 2.093 73 L HA -0.166 4.177 4.340 0.004 0.000 0.208 73 L C 2.267 179.142 176.870 0.009 0.000 1.085 73 L CA 1.740 56.586 54.840 0.010 0.000 0.755 73 L CB -0.386 41.677 42.059 0.008 0.000 0.904 73 L HN 0.134 nan 8.230 nan 0.000 0.435 74 L N -1.266 119.961 121.223 0.007 0.000 2.083 74 L HA -0.230 4.112 4.340 0.004 0.000 0.209 74 L C 2.401 179.273 176.870 0.004 0.000 1.083 74 L CA 1.058 55.901 54.840 0.004 0.000 0.752 74 L CB -0.434 41.627 42.059 0.003 0.000 0.899 74 L HN 0.302 nan 8.230 nan 0.000 0.433 75 L N -0.807 120.420 121.223 0.007 0.000 2.265 75 L HA -0.224 4.119 4.340 0.004 0.000 0.215 75 L C 2.268 179.146 176.870 0.013 0.000 1.117 75 L CA 1.043 55.887 54.840 0.007 0.000 0.782 75 L CB -0.301 41.767 42.059 0.014 0.000 0.914 75 L HN 0.383 nan 8.230 nan 0.000 0.441 76 Q N -1.019 118.792 119.800 0.017 0.000 2.424 76 Q HA 0.114 4.456 4.340 0.004 0.000 0.204 76 Q C 0.488 176.500 176.000 0.020 0.000 0.933 76 Q CA 0.018 55.836 55.803 0.025 0.000 0.929 76 Q CB 0.257 29.009 28.738 0.024 0.000 1.037 76 Q HN 0.455 nan 8.270 nan 0.000 0.511 77 M N 1.362 120.968 119.600 0.011 0.000 2.245 77 M HA 0.070 4.553 4.480 0.004 0.000 0.344 77 M C -0.086 176.217 176.300 0.006 0.000 1.170 77 M CA -0.074 55.231 55.300 0.008 0.000 1.135 77 M CB 0.574 33.175 32.600 0.002 0.000 1.574 77 M HN -0.002 nan 8.290 nan 0.000 0.452 78 I N 5.454 126.028 120.570 0.008 0.000 2.505 78 I HA 0.133 4.306 4.170 0.004 0.000 0.287 78 I C -1.797 174.318 176.117 -0.005 0.000 1.104 78 I CA -2.225 59.079 61.300 0.007 0.000 1.387 78 I CB -0.632 37.374 38.000 0.011 0.000 1.404 78 I HN 0.332 nan 8.210 nan 0.000 0.528 79 P HA 0.122 nan 4.420 nan 0.000 0.276 79 P C -0.485 176.803 177.300 -0.019 0.000 1.252 79 P CA -0.721 62.366 63.100 -0.021 0.000 0.802 79 P CB 1.400 33.078 31.700 -0.036 0.000 1.035 80 L N 2.635 123.846 121.223 -0.020 0.000 2.302 80 L HA 0.258 4.600 4.340 0.004 0.000 0.285 80 L C 0.436 177.291 176.870 -0.026 0.000 1.090 80 L CA -0.278 54.550 54.840 -0.020 0.000 0.866 80 L CB -0.867 41.182 42.059 -0.016 0.000 1.244 80 L HN 0.391 nan 8.230 nan 0.000 0.435 81 R N 3.119 123.601 120.500 -0.030 0.000 2.582 81 R HA 0.604 4.947 4.340 0.004 0.000 0.271 81 R C 0.097 176.375 176.300 -0.037 0.000 1.078 81 R CA 0.111 56.187 56.100 -0.039 0.000 1.127 81 R CB 0.875 31.148 30.300 -0.044 0.000 1.038 81 R HN 0.849 nan 8.270 nan 0.000 0.500 82 G N 0.448 109.223 108.800 -0.042 0.000 2.486 82 G HA2 -0.107 3.855 3.960 0.004 0.000 0.220 82 G HA3 -0.107 3.855 3.960 0.004 0.000 0.220 82 G C 0.196 175.074 174.900 -0.035 0.000 1.313 82 G CA -0.440 44.638 45.100 -0.037 0.000 1.187 82 G HN 0.844 nan 8.290 nan 0.000 0.599 83 C N 1.177 120.452 119.300 -0.040 0.000 2.563 83 C HA 0.531 4.994 4.460 0.004 0.000 0.268 83 C C 1.350 176.325 174.990 -0.026 0.000 1.365 83 C CA -0.366 58.631 59.018 -0.036 0.000 1.754 83 C CB -1.179 26.532 27.740 -0.047 0.000 1.932 83 C HN 0.583 nan 8.230 nan 0.000 0.536 84 I N 2.786 123.341 120.570 -0.025 0.000 2.416 84 I HA 0.159 4.331 4.170 0.004 0.000 0.288 84 I C 1.347 177.451 176.117 -0.021 0.000 1.051 84 I CA 0.293 61.580 61.300 -0.022 0.000 1.375 84 I CB 0.775 38.758 38.000 -0.028 0.000 1.407 84 I HN 0.195 nan 8.210 nan 0.000 0.516 85 D N 3.978 124.368 120.400 -0.017 0.000 2.092 85 D HA -0.227 4.416 4.640 0.004 0.000 0.193 85 D C 0.635 176.924 176.300 -0.019 0.000 0.994 85 D CA 1.653 55.645 54.000 -0.015 0.000 0.828 85 D CB 0.261 41.055 40.800 -0.010 0.000 0.963 85 D HN 0.572 nan 8.370 nan 0.000 0.450 86 D N -1.531 118.854 120.400 -0.025 0.000 2.735 86 D HA 0.259 4.902 4.640 0.004 0.000 0.291 86 D C 0.066 176.341 176.300 -0.042 0.000 1.205 86 D CA -0.297 53.687 54.000 -0.027 0.000 0.777 86 D CB -0.141 40.646 40.800 -0.022 0.000 1.234 86 D HN 0.195 nan 8.370 nan 0.000 0.520 87 R N -0.252 120.222 120.500 -0.044 0.000 1.706 87 R HA -0.214 4.129 4.340 0.004 0.000 0.091 87 R C 0.037 176.259 176.300 -0.128 0.000 0.932 87 R CA 1.437 57.504 56.100 -0.056 0.000 1.944 87 R CB -1.247 29.031 30.300 -0.035 0.000 0.506 87 R HN 0.294 nan 8.270 nan 0.000 0.707 88 I N 2.761 123.227 120.570 -0.172 0.000 2.339 88 I HA 0.321 4.494 4.170 0.004 0.000 0.290 88 I C -2.073 173.947 176.117 -0.161 0.000 0.994 88 I CA -3.138 57.959 61.300 -0.339 0.000 1.191 88 I CB 0.719 38.533 38.000 -0.310 0.000 1.343 88 I HN -0.039 nan 8.210 nan 0.000 0.458 89 P HA 0.184 nan 4.420 nan 0.000 0.271 89 P C 0.925 178.276 177.300 0.086 0.000 1.218 89 P CA -0.070 63.041 63.100 0.018 0.000 0.780 89 P CB 0.565 32.312 31.700 0.077 0.000 0.901 90 T N -2.359 112.223 114.554 0.046 0.000 3.031 90 T HA 0.014 4.366 4.350 0.004 0.000 0.254 90 T C 0.527 175.252 174.700 0.042 0.000 1.060 90 T CA 0.184 62.296 62.100 0.021 0.000 1.135 90 T CB -0.628 68.238 68.868 -0.004 0.000 0.896 90 T HN 0.320 nan 8.240 nan 0.000 0.472 91 D N 3.102 123.545 120.400 0.071 0.000 2.417 91 D HA 0.203 4.845 4.640 0.004 0.000 0.250 91 D C -1.564 174.811 176.300 0.125 0.000 1.166 91 D CA -1.952 52.096 54.000 0.079 0.000 0.881 91 D CB 1.367 42.214 40.800 0.078 0.000 1.164 91 D HN -0.005 nan 8.370 nan 0.000 0.467 92 P HA -0.165 nan 4.420 nan 0.000 0.216 92 P C 1.120 178.503 177.300 0.139 0.000 1.153 92 P CA 1.376 64.544 63.100 0.113 0.000 0.858 92 P CB 0.125 31.858 31.700 0.055 0.000 0.789 93 T N -0.941 113.684 114.554 0.118 0.000 2.652 93 T HA -0.160 4.192 4.350 0.004 0.000 0.267 93 T C 1.817 176.652 174.700 0.224 0.000 1.039 93 T CA 1.552 63.732 62.100 0.133 0.000 1.153 93 T CB -0.793 68.158 68.868 0.137 0.000 0.863 93 T HN 0.108 nan 8.240 nan 0.000 0.428 94 M N -0.407 119.336 119.600 0.238 0.000 2.132 94 M HA -0.025 4.458 4.480 0.004 0.000 0.263 94 M C 2.211 178.678 176.300 0.279 0.000 1.065 94 M CA 1.476 56.952 55.300 0.293 0.000 1.122 94 M CB -0.466 32.237 32.600 0.172 0.000 1.365 94 M HN 0.221 nan 8.290 nan 0.000 0.411 95 Y N 1.418 121.798 120.300 0.134 0.000 2.165 95 Y HA -0.261 4.287 4.550 -0.002 0.000 0.286 95 Y C 2.400 178.378 175.900 0.131 0.000 1.155 95 Y CA 1.679 59.856 58.100 0.128 0.000 1.164 95 Y CB -0.097 38.404 38.460 0.068 0.000 0.978 95 Y HN 0.056 nan 8.280 nan 0.000 0.513 96 R N -0.260 120.257 120.500 0.030 0.000 2.117 96 R HA -0.205 4.138 4.340 0.004 0.000 0.243 96 R C 2.106 178.237 176.300 -0.282 0.000 1.143 96 R CA 1.742 57.745 56.100 -0.163 0.000 0.968 96 R CB -1.540 28.578 30.300 -0.304 0.000 0.863 96 R HN 0.456 nan 8.270 nan 0.000 0.444 97 F N -0.979 118.958 119.950 -0.022 0.000 2.206 97 F HA -0.158 4.370 4.527 0.002 0.000 0.298 97 F C 2.369 178.132 175.800 -0.062 0.000 1.090 97 F CA 0.903 58.888 58.000 -0.024 0.000 1.323 97 F CB -0.718 38.283 39.000 0.002 0.000 1.028 97 F HN -0.008 nan 8.300 nan 0.000 0.492 98 Y N 1.257 121.505 120.300 -0.086 0.000 2.128 98 Y HA -0.274 4.280 4.550 0.006 0.000 0.284 98 Y C 2.484 178.201 175.900 -0.305 0.000 1.154 98 Y CA 2.043 59.999 58.100 -0.240 0.000 1.149 98 Y CB -0.575 37.648 38.460 -0.396 0.000 0.976 98 Y HN 0.159 nan 8.280 nan 0.000 0.505 99 E N -0.177 119.770 120.200 -0.422 0.000 2.118 99 E HA -0.272 4.081 4.350 0.004 0.000 0.195 99 E C 2.099 178.603 176.600 -0.161 0.000 0.992 99 E CA 1.763 57.996 56.400 -0.278 0.000 0.804 99 E CB -0.244 29.404 29.700 -0.087 0.000 0.741 99 E HN 0.584 nan 8.360 nan 0.000 0.458 100 M N 0.234 119.783 119.600 -0.086 0.000 2.149 100 M HA -0.204 4.278 4.480 0.004 0.000 0.261 100 M C 2.186 178.502 176.300 0.026 0.000 1.064 100 M CA 1.281 56.607 55.300 0.044 0.000 1.102 100 M CB -0.160 32.481 32.600 0.068 0.000 1.369 100 M HN 0.219 nan 8.290 nan 0.000 0.408 101 L N -0.789 120.366 121.223 -0.113 0.000 2.109 101 L HA -0.169 4.174 4.340 0.004 0.000 0.207 101 L C 2.682 179.413 176.870 -0.231 0.000 1.086 101 L CA 0.888 55.632 54.840 -0.161 0.000 0.760 101 L CB -0.843 41.082 42.059 -0.222 0.000 0.910 101 L HN 0.351 nan 8.230 nan 0.000 0.437 102 Q N -0.156 119.425 119.800 -0.365 0.000 2.124 102 Q HA -0.132 4.211 4.340 0.004 0.000 0.202 102 Q C 2.309 178.200 176.000 -0.181 0.000 0.977 102 Q CA 1.341 56.972 55.803 -0.287 0.000 0.850 102 Q CB -0.097 28.472 28.738 -0.281 0.000 0.901 102 Q HN 0.406 nan 8.270 nan 0.000 0.429 103 V N -1.243 118.565 119.914 -0.176 0.000 2.500 103 V HA -0.138 3.985 4.120 0.004 0.000 0.243 103 V C 1.194 177.037 176.094 -0.418 0.000 1.039 103 V CA 1.261 63.385 62.300 -0.292 0.000 1.053 103 V CB -0.342 31.283 31.823 -0.329 0.000 0.695 103 V HN 0.254 nan 8.190 nan 0.000 0.463 104 Y N 0.464 120.725 120.300 -0.065 0.000 2.467 104 Y HA 0.376 4.929 4.550 0.004 0.000 0.250 104 Y C 2.225 178.094 175.900 -0.052 0.000 1.155 104 Y CA 0.314 58.386 58.100 -0.048 0.000 1.249 104 Y CB -0.020 38.419 38.460 -0.035 0.000 1.146 104 Y HN 0.206 nan 8.280 nan 0.000 0.524 105 G N 0.506 109.324 108.800 0.029 0.000 2.476 105 G HA2 -0.342 3.621 3.960 0.004 0.000 0.218 105 G HA3 -0.342 3.621 3.960 0.004 0.000 0.218 105 G C 1.814 176.715 174.900 0.001 0.000 1.164 105 G CA 1.955 47.053 45.100 -0.003 0.000 0.768 105 G HN 0.425 nan 8.290 nan 0.000 0.560 106 T N -1.837 112.713 114.554 -0.005 0.000 2.867 106 T HA -0.068 4.284 4.350 0.004 0.000 0.268 106 T C 2.297 177.010 174.700 0.022 0.000 1.057 106 T CA 1.959 64.062 62.100 0.004 0.000 1.136 106 T CB -0.626 68.240 68.868 -0.003 0.000 0.874 106 T HN 0.170 nan 8.240 nan 0.000 0.466 107 T N 2.315 116.898 114.554 0.048 0.000 2.777 107 T HA 0.142 4.495 4.350 0.004 0.000 0.266 107 T C 1.875 176.611 174.700 0.060 0.000 1.040 107 T CA 1.007 63.157 62.100 0.082 0.000 1.141 107 T CB -0.464 68.515 68.868 0.185 0.000 0.868 107 T HN 0.287 nan 8.240 nan 0.000 0.444 108 L N 0.726 121.981 121.223 0.052 0.000 2.046 108 L HA -0.092 4.251 4.340 0.004 0.000 0.208 108 L C 2.708 179.543 176.870 -0.059 0.000 1.077 108 L CA 1.372 56.216 54.840 0.006 0.000 0.747 108 L CB -0.458 41.603 42.059 0.003 0.000 0.896 108 L HN 0.214 nan 8.230 nan 0.000 0.432 109 K N 0.427 120.783 120.400 -0.073 0.000 2.009 109 K HA -0.233 4.089 4.320 0.004 0.000 0.210 109 K C 2.140 178.607 176.600 -0.221 0.000 1.049 109 K CA 1.616 57.795 56.287 -0.180 0.000 0.929 109 K CB -0.159 32.305 32.500 -0.060 0.000 0.714 109 K HN 0.258 nan 8.250 nan 0.000 0.440 110 A N 1.310 124.106 122.820 -0.039 0.000 1.883 110 A HA -0.137 4.186 4.320 0.004 0.000 0.217 110 A C 2.169 179.770 177.584 0.028 0.000 1.186 110 A CA 1.535 53.595 52.037 0.037 0.000 0.624 110 A CB -0.632 18.399 19.000 0.053 0.000 0.822 110 A HN 0.361 nan 8.150 nan 0.000 0.444 111 L N -0.766 120.465 121.223 0.013 0.000 2.179 111 L HA -0.085 4.258 4.340 0.004 0.000 0.208 111 L C 2.457 179.367 176.870 0.068 0.000 1.096 111 L CA 0.473 55.335 54.840 0.038 0.000 0.779 111 L CB -0.445 41.639 42.059 0.041 0.000 0.922 111 L HN 0.225 nan 8.230 nan 0.000 0.443 112 V N -0.410 119.508 119.914 0.007 0.000 2.287 112 V HA -0.310 3.812 4.120 0.004 0.000 0.248 112 V C 2.580 178.735 176.094 0.101 0.000 1.053 112 V CA 1.744 64.072 62.300 0.046 0.000 1.027 112 V CB -0.702 31.015 31.823 -0.175 0.000 0.646 112 V HN 0.460 nan 8.190 nan 0.000 0.447 113 H N -0.300 118.837 119.070 0.112 0.000 2.389 113 H HA -0.131 4.427 4.556 0.004 0.000 0.299 113 H C 2.314 177.678 175.328 0.061 0.000 1.081 113 H CA 1.814 57.919 56.048 0.094 0.000 1.345 113 H CB -0.160 29.648 29.762 0.076 0.000 1.393 113 H HN 0.587 nan 8.280 nan 0.000 0.520 114 E N 1.191 121.479 120.200 0.147 0.000 2.072 114 E HA -0.120 4.233 4.350 0.004 0.000 0.191 114 E C 1.726 178.316 176.600 -0.016 0.000 0.985 114 E CA 0.926 57.362 56.400 0.060 0.000 0.801 114 E CB 0.225 29.950 29.700 0.040 0.000 0.750 114 E HN 0.350 nan 8.360 nan 0.000 0.452 115 K N -1.127 119.244 120.400 -0.049 0.000 2.186 115 K HA -0.001 4.322 4.320 0.004 0.000 0.202 115 K C 1.401 177.670 176.600 -0.552 0.000 1.052 115 K CA 0.933 57.044 56.287 -0.293 0.000 0.965 115 K CB 0.192 32.461 32.500 -0.384 0.000 0.746 115 K HN 0.157 nan 8.250 nan 0.000 0.457 116 F N -0.735 119.053 119.950 -0.271 0.000 2.549 116 F HA 0.288 4.819 4.527 0.005 0.000 0.275 116 F C 1.152 176.721 175.800 -0.384 0.000 0.990 116 F CA 0.193 57.841 58.000 -0.587 0.000 1.274 116 F CB 0.892 39.110 39.000 -1.304 0.000 1.064 116 F HN 0.090 nan 8.300 nan 0.000 0.715 117 G N -0.088 108.771 108.800 0.098 0.000 2.302 117 G HA2 -0.003 3.959 3.960 0.004 0.000 0.276 117 G HA3 -0.003 3.959 3.960 0.004 0.000 0.276 117 G C -1.963 173.204 174.900 0.444 0.000 1.316 117 G CA -0.934 44.323 45.100 0.262 0.000 0.988 117 G HN -0.033 nan 8.290 nan 0.000 0.479 118 D N 0.823 121.398 120.400 0.292 0.000 2.371 118 D HA 0.576 5.219 4.640 0.004 0.000 0.256 118 D C 0.774 177.262 176.300 0.313 0.000 1.193 118 D CA 2.126 56.229 54.000 0.172 0.000 0.881 118 D CB 0.562 41.361 40.800 -0.001 0.000 1.143 118 D HN 1.648 nan 8.370 nan 0.000 0.473 119 G N 1.887 110.913 108.800 0.378 0.000 2.356 119 G HA2 0.346 4.309 3.960 0.004 0.000 0.266 119 G HA3 0.346 4.309 3.960 0.004 0.000 0.266 119 G C -1.294 173.759 174.900 0.256 0.000 1.312 119 G CA -0.178 45.066 45.100 0.240 0.000 0.922 119 G HN 0.713 nan 8.290 nan 0.000 0.480 120 I N -2.225 118.415 120.570 0.118 0.000 3.074 120 I HA 0.858 5.030 4.170 0.004 0.000 0.310 120 I C -0.899 175.241 176.117 0.039 0.000 1.153 120 I CA -1.531 59.804 61.300 0.058 0.000 0.993 120 I CB 2.029 40.031 38.000 0.004 0.000 1.237 120 I HN 0.484 nan 8.210 nan 0.000 0.443 121 I N 2.274 122.826 120.570 -0.030 0.000 2.354 121 I HA 0.368 4.540 4.170 0.004 0.000 0.292 121 I C 0.376 176.467 176.117 -0.044 0.000 0.989 121 I CA -0.324 60.942 61.300 -0.056 0.000 1.188 121 I CB 1.129 39.061 38.000 -0.114 0.000 1.342 121 I HN 0.770 nan 8.210 nan 0.000 0.457 122 S N 4.017 119.711 115.700 -0.010 0.000 2.548 122 S HA 0.438 4.911 4.470 0.004 0.000 0.277 122 S C 0.967 175.526 174.600 -0.069 0.000 1.315 122 S CA -0.114 58.074 58.200 -0.021 0.000 1.050 122 S CB 0.947 64.160 63.200 0.021 0.000 0.918 122 S HN 0.741 nan 8.310 nan 0.000 0.497 123 A N 5.042 127.734 122.820 -0.215 0.000 2.308 123 A HA 0.267 4.590 4.320 0.004 0.000 0.217 123 A C 1.295 178.760 177.584 -0.198 0.000 1.216 123 A CA 0.023 51.764 52.037 -0.493 0.000 0.864 123 A CB -0.145 18.580 19.000 -0.459 0.000 0.902 123 A HN 0.759 nan 8.150 nan 0.000 0.499 124 I N -0.808 119.753 120.570 -0.014 0.000 3.194 124 I HA 0.074 4.247 4.170 0.004 0.000 0.271 124 I C 0.402 176.595 176.117 0.126 0.000 1.150 124 I CA 0.587 61.919 61.300 0.054 0.000 1.440 124 I CB -0.832 37.177 38.000 0.016 0.000 1.276 124 I HN 0.274 nan 8.210 nan 0.000 0.457 125 N N 1.930 120.700 118.700 0.117 0.000 2.767 125 N HA 0.143 4.886 4.740 0.004 0.000 0.238 125 N C -1.544 174.087 175.510 0.203 0.000 1.083 125 N CA -0.039 53.081 53.050 0.118 0.000 0.964 125 N CB -0.110 38.416 38.487 0.065 0.000 1.252 125 N HN -0.002 nan 8.380 nan 0.000 0.512 126 F N 2.340 122.294 119.950 0.006 0.000 2.650 126 F HA 0.429 4.961 4.527 0.007 0.000 0.310 126 F C -1.532 174.277 175.800 0.016 0.000 1.112 126 F CA -0.824 57.179 58.000 0.006 0.000 0.986 126 F CB 1.178 40.179 39.000 0.002 0.000 1.285 126 F HN 0.281 nan 8.300 nan 0.000 0.440 127 K N 4.783 124.701 120.400 -0.802 0.000 2.482 127 K HA 0.826 5.148 4.320 0.004 0.000 0.257 127 K C -2.409 173.599 176.600 -0.987 0.000 0.969 127 K CA -1.141 54.736 56.287 -0.684 0.000 0.842 127 K CB 2.854 35.179 32.500 -0.292 0.000 1.359 127 K HN 0.638 nan 8.250 nan 0.000 0.441 128 L N 1.662 122.580 121.223 -0.509 0.000 2.386 128 L HA 0.576 4.918 4.340 0.004 0.000 0.271 128 L C -1.853 174.927 176.870 -0.151 0.000 0.993 128 L CA 0.113 54.768 54.840 -0.308 0.000 0.819 128 L CB 1.904 43.912 42.059 -0.085 0.000 1.294 128 L HN 0.935 nan 8.230 nan 0.000 0.414 129 D N 3.465 123.799 120.400 -0.110 0.000 2.661 129 D HA 0.455 5.098 4.640 0.004 0.000 0.228 129 D C -1.649 174.633 176.300 -0.031 0.000 1.210 129 D CA -0.422 53.543 54.000 -0.058 0.000 0.826 129 D CB 2.226 42.996 40.800 -0.051 0.000 1.542 129 D HN 0.355 nan 8.370 nan 0.000 0.447 130 V N 0.979 120.885 119.914 -0.013 0.000 2.444 130 V HA 0.458 4.581 4.120 0.004 0.000 0.294 130 V C -0.224 175.880 176.094 0.016 0.000 1.022 130 V CA -0.652 61.654 62.300 0.010 0.000 0.850 130 V CB 1.545 33.377 31.823 0.017 0.000 0.992 130 V HN 0.454 nan 8.190 nan 0.000 0.426 131 K N 3.219 123.632 120.400 0.022 0.000 2.378 131 K HA 0.499 4.821 4.320 0.004 0.000 0.252 131 K C -0.721 175.895 176.600 0.027 0.000 0.931 131 K CA -0.816 55.483 56.287 0.020 0.000 0.794 131 K CB 2.679 35.186 32.500 0.011 0.000 1.181 131 K HN 0.585 nan 8.250 nan 0.000 0.425 132 K N 2.931 123.347 120.400 0.026 0.000 2.227 132 K HA 0.345 4.668 4.320 0.004 0.000 0.280 132 K C -1.141 175.470 176.600 0.020 0.000 1.041 132 K CA -0.429 55.874 56.287 0.026 0.000 0.905 132 K CB 0.917 33.434 32.500 0.028 0.000 1.068 132 K HN 0.291 nan 8.250 nan 0.000 0.470 133 V N 3.018 122.943 119.914 0.018 0.000 2.709 133 V HA 0.393 4.516 4.120 0.004 0.000 0.308 133 V C -0.342 175.760 176.094 0.013 0.000 1.062 133 V CA -1.174 61.134 62.300 0.014 0.000 0.901 133 V CB 1.599 33.429 31.823 0.011 0.000 1.003 133 V HN 0.999 nan 8.190 nan 0.000 0.425 134 A N 2.667 125.494 122.820 0.011 0.000 2.520 134 A HA 0.243 4.565 4.320 0.004 0.000 0.245 134 A C 0.160 177.749 177.584 0.008 0.000 1.072 134 A CA 0.170 52.212 52.037 0.010 0.000 0.761 134 A CB -0.009 18.996 19.000 0.008 0.000 1.004 134 A HN 0.843 nan 8.150 nan 0.000 0.499 135 D N 3.601 124.006 120.400 0.008 0.000 2.295 135 D HA 0.215 4.857 4.640 0.004 0.000 0.248 135 D C -1.268 175.035 176.300 0.006 0.000 1.154 135 D CA -1.644 52.360 54.000 0.007 0.000 0.857 135 D CB 1.253 42.057 40.800 0.007 0.000 1.117 135 D HN 0.275 nan 8.370 nan 0.000 0.468 136 P HA -0.123 nan 4.420 nan 0.000 0.221 136 P C 0.414 177.716 177.300 0.005 0.000 1.145 136 P CA 0.981 64.084 63.100 0.004 0.000 0.795 136 P CB 0.406 32.108 31.700 0.004 0.000 0.775 137 E N -0.465 119.738 120.200 0.005 0.000 2.479 137 E HA 0.320 4.672 4.350 0.004 0.000 0.193 137 E C 0.711 177.314 176.600 0.005 0.000 1.049 137 E CA 0.114 56.517 56.400 0.005 0.000 0.870 137 E CB 0.039 29.742 29.700 0.005 0.000 0.944 137 E HN 0.222 nan 8.360 nan 0.000 0.492 138 G N 0.037 108.840 108.800 0.006 0.000 2.640 138 G HA2 0.243 4.206 3.960 0.004 0.000 0.686 138 G HA3 0.243 4.206 3.960 0.004 0.000 0.686 138 G C 0.160 175.064 174.900 0.007 0.000 1.229 138 G CA -0.600 44.504 45.100 0.006 0.000 0.796 138 G HN 0.515 nan 8.290 nan 0.000 0.654 139 G N 0.519 109.324 108.800 0.008 0.000 2.584 139 G HA2 0.308 4.270 3.960 0.004 0.000 0.229 139 G HA3 0.308 4.270 3.960 0.004 0.000 0.229 139 G C -0.288 174.619 174.900 0.011 0.000 1.320 139 G CA 0.684 45.790 45.100 0.010 0.000 0.891 139 G HN 1.645 nan 8.290 nan 0.000 0.573 140 E N -0.301 119.907 120.200 0.013 0.000 2.343 140 E HA 0.678 5.031 4.350 0.004 0.000 0.270 140 E C -0.236 176.374 176.600 0.015 0.000 0.895 140 E CA -0.929 55.480 56.400 0.015 0.000 0.767 140 E CB 2.073 31.784 29.700 0.019 0.000 1.248 140 E HN 0.614 nan 8.360 nan 0.000 0.440 141 R N 0.506 121.015 120.500 0.017 0.000 2.740 141 R HA 0.716 5.059 4.340 0.004 0.000 0.282 141 R C -1.067 175.248 176.300 0.026 0.000 0.969 141 R CA -1.079 55.031 56.100 0.017 0.000 0.918 141 R CB 1.965 32.273 30.300 0.013 0.000 1.175 141 R HN 0.499 nan 8.270 nan 0.000 0.464 142 A N 1.997 124.838 122.820 0.034 0.000 2.274 142 A HA 0.465 4.787 4.320 0.004 0.000 0.309 142 A C -0.352 177.261 177.584 0.048 0.000 1.226 142 A CA -0.566 51.502 52.037 0.052 0.000 0.853 142 A CB 0.895 19.945 19.000 0.083 0.000 1.146 142 A HN 0.403 nan 8.150 nan 0.000 0.518 143 V N 5.005 124.944 119.914 0.040 0.000 2.311 143 V HA 0.300 4.423 4.120 0.004 0.000 0.275 143 V C -0.301 175.815 176.094 0.037 0.000 1.022 143 V CA 0.025 62.344 62.300 0.032 0.000 0.830 143 V CB 0.559 32.392 31.823 0.016 0.000 1.012 143 V HN 0.730 nan 8.190 nan 0.000 0.452 144 I N 4.125 124.727 120.570 0.053 0.000 2.362 144 I HA 0.373 4.545 4.170 0.004 0.000 0.289 144 I C 0.226 176.361 176.117 0.029 0.000 0.994 144 I CA -0.069 61.262 61.300 0.053 0.000 1.158 144 I CB 1.899 39.968 38.000 0.115 0.000 1.315 144 I HN 0.453 nan 8.210 nan 0.000 0.451 145 T N 7.561 122.111 114.554 -0.007 0.000 2.749 145 T HA 0.522 4.875 4.350 0.004 0.000 0.287 145 T C -0.126 174.535 174.700 -0.064 0.000 0.970 145 T CA -0.435 61.648 62.100 -0.029 0.000 0.980 145 T CB 0.588 69.427 68.868 -0.049 0.000 0.924 145 T HN 0.278 nan 8.240 nan 0.000 0.456 146 L N 3.785 125.000 121.223 -0.014 0.000 2.280 146 L HA 0.522 4.864 4.340 0.004 0.000 0.287 146 L C -0.143 176.714 176.870 -0.021 0.000 1.023 146 L CA -0.802 54.055 54.840 0.028 0.000 0.819 146 L CB 0.913 43.122 42.059 0.250 0.000 1.212 146 L HN 0.525 nan 8.230 nan 0.000 0.420 147 D N 3.159 123.402 120.400 -0.263 0.000 2.440 147 D HA 0.541 5.183 4.640 0.004 0.000 0.252 147 D C -0.362 175.896 176.300 -0.071 0.000 1.180 147 D CA -0.153 53.758 54.000 -0.147 0.000 0.894 147 D CB 1.734 42.424 40.800 -0.184 0.000 1.111 147 D HN 0.588 nan 8.370 nan 0.000 0.544 148 G N 2.122 110.998 108.800 0.126 0.000 2.524 148 G HA2 0.441 4.404 3.960 0.004 0.000 0.310 148 G HA3 0.441 4.404 3.960 0.004 0.000 0.310 148 G C -0.698 174.263 174.900 0.102 0.000 1.279 148 G CA -0.918 44.318 45.100 0.226 0.000 0.974 148 G HN 0.342 nan 8.290 nan 0.000 0.484 149 K N 0.490 120.949 120.400 0.098 0.000 2.401 149 K HA 0.211 4.534 4.320 0.004 0.000 0.278 149 K C -0.657 175.979 176.600 0.061 0.000 1.018 149 K CA -0.454 55.878 56.287 0.075 0.000 0.981 149 K CB 0.281 32.813 32.500 0.054 0.000 0.933 149 K HN 0.441 nan 8.250 nan 0.000 0.477 150 Y N 2.845 123.110 120.300 -0.059 0.000 2.393 150 Y HA 0.402 4.954 4.550 0.004 0.000 0.338 150 Y C 0.113 176.005 175.900 -0.013 0.000 1.029 150 Y CA -0.549 57.490 58.100 -0.102 0.000 1.239 150 Y CB 0.672 39.094 38.460 -0.065 0.000 1.170 150 Y HN 0.641 nan 8.280 nan 0.000 0.515 151 G N 8.593 117.091 108.800 -0.503 0.000 2.522 151 G HA2 0.451 4.413 3.960 0.004 0.000 0.318 151 G HA3 0.451 4.413 3.960 0.004 0.000 0.318 151 G C -3.103 171.370 174.900 -0.711 0.000 1.192 151 G CA -1.693 43.106 45.100 -0.502 0.000 0.988 151 G HN 0.520 nan 8.290 nan 0.000 0.480 152 P HA 0.239 nan 4.420 nan 0.000 0.275 152 P C -0.068 177.149 177.300 -0.137 0.000 1.227 152 P CA -0.121 62.719 63.100 -0.433 0.000 0.781 152 P CB 1.459 33.031 31.700 -0.213 0.000 0.906 153 T N 3.871 118.416 114.554 -0.015 0.000 2.762 153 T HA 0.229 4.581 4.350 0.004 0.000 0.303 153 T C 0.093 174.823 174.700 0.050 0.000 0.977 153 T CA -0.333 61.784 62.100 0.028 0.000 0.961 153 T CB -0.143 68.754 68.868 0.049 0.000 0.944 153 T HN 0.216 nan 8.240 nan 0.000 0.481 154 K N 3.922 124.356 120.400 0.057 0.000 2.182 154 K HA 0.481 4.803 4.320 0.004 0.000 0.262 154 K C -2.213 174.453 176.600 0.110 0.000 0.957 154 K CA -1.873 54.456 56.287 0.071 0.000 0.842 154 K CB 0.970 33.507 32.500 0.062 0.000 1.099 154 K HN 0.321 nan 8.250 nan 0.000 0.438 155 P HA -0.083 nan 4.420 nan 0.000 0.267 155 P C -0.886 176.486 177.300 0.121 0.000 1.195 155 P CA 0.255 63.363 63.100 0.014 0.000 0.773 155 P CB 0.220 31.897 31.700 -0.039 0.000 0.837 156 F N 0.000 119.948 119.950 -0.003 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 156 F CB 0.000 38.997 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574