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 2ivq_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYKFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 4.716 125.290 120.570 0.007 0.000 2.845 2 I HA 0.063 4.235 4.170 0.003 0.000 0.296 2 I C -0.624 175.497 176.117 0.007 0.000 1.216 2 I CA 1.013 62.318 61.300 0.009 0.000 1.438 2 I CB 0.240 38.245 38.000 0.009 0.000 1.342 2 I HN 0.599 nan 8.210 nan 0.000 0.577 3 Q N 6.162 125.966 119.800 0.008 0.000 2.394 3 Q HA 0.522 4.864 4.340 0.003 0.000 0.273 3 Q C -1.091 174.912 176.000 0.005 0.000 1.089 3 Q CA -0.794 55.012 55.803 0.006 0.000 0.812 3 Q CB 2.129 30.870 28.738 0.005 0.000 1.353 3 Q HN 0.739 nan 8.270 nan 0.000 0.438 4 S N 0.729 116.430 115.700 0.002 0.000 2.569 4 S HA 0.599 5.071 4.470 0.003 0.000 0.280 4 S C -0.521 174.078 174.600 -0.002 0.000 1.111 4 S CA -0.880 57.320 58.200 0.000 0.000 0.887 4 S CB 2.405 65.604 63.200 -0.000 0.000 1.095 4 S HN 0.378 nan 8.310 nan 0.000 0.476 5 Q N 0.969 120.766 119.800 -0.004 0.000 2.205 5 Q HA 0.498 4.839 4.340 0.003 0.000 0.249 5 Q C 0.678 176.673 176.000 -0.008 0.000 0.948 5 Q CA -0.517 55.282 55.803 -0.006 0.000 0.895 5 Q CB 1.726 30.459 28.738 -0.008 0.000 1.249 5 Q HN 0.936 nan 8.270 nan 0.000 0.458 6 I N -2.285 118.280 120.570 -0.007 0.000 4.439 6 I HA 0.343 4.515 4.170 0.003 0.000 0.331 6 I C 0.053 176.165 176.117 -0.009 0.000 1.345 6 I CA -0.175 61.120 61.300 -0.008 0.000 1.193 6 I CB 0.725 38.721 38.000 -0.007 0.000 1.221 6 I HN 0.267 nan 8.210 nan 0.000 0.429 7 N N 2.408 121.103 118.700 -0.009 0.000 2.531 7 N HA 0.261 5.002 4.740 0.003 0.000 0.268 7 N C 0.994 176.497 175.510 -0.011 0.000 1.023 7 N CA -0.769 52.275 53.050 -0.009 0.000 0.896 7 N CB 1.261 39.744 38.487 -0.007 0.000 1.233 7 N HN 0.288 nan 8.380 nan 0.000 0.512 8 R N 2.761 123.254 120.500 -0.013 0.000 2.170 8 R HA -0.124 4.217 4.340 0.003 0.000 0.242 8 R C 0.276 176.568 176.300 -0.013 0.000 1.145 8 R CA 1.156 57.246 56.100 -0.016 0.000 0.984 8 R CB -0.346 29.942 30.300 -0.019 0.000 0.869 8 R HN 0.382 nan 8.270 nan 0.000 0.455 9 N N 1.114 119.808 118.700 -0.010 0.000 2.309 9 N HA -0.088 4.654 4.740 0.003 0.000 0.182 9 N C 1.690 177.197 175.510 -0.006 0.000 1.018 9 N CA 1.084 54.129 53.050 -0.008 0.000 0.876 9 N CB -0.095 38.388 38.487 -0.006 0.000 0.972 9 N HN 0.241 nan 8.380 nan 0.000 0.434 10 I N 1.362 121.928 120.570 -0.006 0.000 2.127 10 I HA -0.202 3.970 4.170 0.003 0.000 0.241 10 I C 2.165 178.279 176.117 -0.005 0.000 1.075 10 I CA 1.201 62.498 61.300 -0.005 0.000 1.334 10 I CB -0.851 37.147 38.000 -0.004 0.000 1.040 10 I HN 0.107 nan 8.210 nan 0.000 0.405 11 R N 0.428 120.923 120.500 -0.008 0.000 2.148 11 R HA 0.020 4.362 4.340 0.003 0.000 0.223 11 R C 2.308 178.602 176.300 -0.009 0.000 1.088 11 R CA 0.691 56.785 56.100 -0.010 0.000 0.985 11 R CB -0.472 29.817 30.300 -0.017 0.000 0.880 11 R HN 0.404 nan 8.270 nan 0.000 0.451 12 L N 0.585 121.802 121.223 -0.010 0.000 2.109 12 L HA -0.155 4.186 4.340 0.003 0.000 0.207 12 L C 1.796 178.666 176.870 -0.001 0.000 1.086 12 L CA 1.077 55.913 54.840 -0.007 0.000 0.760 12 L CB -0.457 41.596 42.059 -0.009 0.000 0.910 12 L HN 0.031 nan 8.230 nan 0.000 0.437 13 D N 0.328 120.727 120.400 -0.001 0.000 2.104 13 D HA -0.217 4.425 4.640 0.003 0.000 0.194 13 D C 2.068 178.371 176.300 0.005 0.000 0.994 13 D CA 1.235 55.236 54.000 0.002 0.000 0.830 13 D CB -0.223 40.577 40.800 0.001 0.000 0.959 13 D HN 0.132 nan 8.370 nan 0.000 0.452 14 L N 0.849 122.074 121.223 0.004 0.000 2.083 14 L HA -0.102 4.240 4.340 0.003 0.000 0.209 14 L C 2.118 178.996 176.870 0.013 0.000 1.083 14 L CA 1.827 56.672 54.840 0.007 0.000 0.752 14 L CB -0.781 41.281 42.059 0.005 0.000 0.899 14 L HN -0.012 nan 8.230 nan 0.000 0.433 15 A N -0.487 122.341 122.820 0.012 0.000 1.892 15 A HA -0.284 4.038 4.320 0.003 0.000 0.218 15 A C 2.031 179.635 177.584 0.033 0.000 1.188 15 A CA 2.196 54.248 52.037 0.024 0.000 0.631 15 A CB -1.004 18.005 19.000 0.014 0.000 0.822 15 A HN 0.576 nan 8.150 nan 0.000 0.447 16 D N -0.155 120.259 120.400 0.023 0.000 2.117 16 D HA -0.047 4.595 4.640 0.003 0.000 0.197 16 D C 2.242 178.554 176.300 0.019 0.000 0.987 16 D CA 1.515 55.529 54.000 0.023 0.000 0.829 16 D CB -0.467 40.342 40.800 0.015 0.000 0.961 16 D HN 0.458 nan 8.370 nan 0.000 0.460 17 A N 0.935 123.764 122.820 0.015 0.000 1.873 17 A HA -0.119 4.203 4.320 0.003 0.000 0.215 17 A C 2.395 179.986 177.584 0.011 0.000 1.186 17 A CA 0.761 52.804 52.037 0.010 0.000 0.616 17 A CB -0.774 18.231 19.000 0.008 0.000 0.823 17 A HN 0.157 nan 8.150 nan 0.000 0.442 18 I N -0.178 120.403 120.570 0.018 0.000 2.185 18 I HA -0.318 3.854 4.170 0.003 0.000 0.246 18 I C 2.317 178.444 176.117 0.017 0.000 1.088 18 I CA 1.413 62.727 61.300 0.023 0.000 1.347 18 I CB -0.276 37.750 38.000 0.043 0.000 1.041 18 I HN 0.310 nan 8.210 nan 0.000 0.415 19 L N -0.572 120.670 121.223 0.031 0.000 2.217 19 L HA -0.176 4.166 4.340 0.003 0.000 0.211 19 L C 2.414 179.281 176.870 -0.005 0.000 1.107 19 L CA 0.547 55.402 54.840 0.025 0.000 0.783 19 L CB -0.327 41.769 42.059 0.062 0.000 0.919 19 L HN 0.296 nan 8.230 nan 0.000 0.442 20 L N -0.939 120.285 121.223 0.000 0.000 2.044 20 L HA -0.137 4.204 4.340 0.003 0.000 0.205 20 L C 2.704 179.564 176.870 -0.017 0.000 1.075 20 L CA 1.701 56.537 54.840 -0.006 0.000 0.747 20 L CB -0.547 41.512 42.059 -0.001 0.000 0.903 20 L HN 0.093 nan 8.230 nan 0.000 0.435 21 S N -0.410 115.281 115.700 -0.015 0.000 2.369 21 S HA -0.355 4.117 4.470 0.003 0.000 0.225 21 S C 2.216 176.792 174.600 -0.040 0.000 1.043 21 S CA 2.152 60.339 58.200 -0.022 0.000 1.074 21 S CB -0.431 62.760 63.200 -0.015 0.000 0.962 21 S HN 0.504 nan 8.310 nan 0.000 0.433 22 K N 0.456 120.821 120.400 -0.059 0.000 2.059 22 K HA -0.184 4.137 4.320 0.003 0.000 0.212 22 K C 2.162 178.703 176.600 -0.099 0.000 1.050 22 K CA 1.589 57.812 56.287 -0.108 0.000 0.927 22 K CB -0.590 31.798 32.500 -0.187 0.000 0.714 22 K HN 0.418 nan 8.250 nan 0.000 0.447 23 A N 1.112 123.887 122.820 -0.074 0.000 1.877 23 A HA -0.174 4.148 4.320 0.003 0.000 0.216 23 A C 1.920 179.478 177.584 -0.042 0.000 1.186 23 A CA 1.804 53.806 52.037 -0.057 0.000 0.620 23 A CB -0.397 18.582 19.000 -0.035 0.000 0.822 23 A HN 0.347 nan 8.150 nan 0.000 0.443 24 K N -0.162 120.218 120.400 -0.033 0.000 2.147 24 K HA -0.120 4.202 4.320 0.003 0.000 0.205 24 K C 1.613 178.196 176.600 -0.028 0.000 1.049 24 K CA 1.579 57.851 56.287 -0.025 0.000 0.936 24 K CB -0.126 32.362 32.500 -0.019 0.000 0.722 24 K HN 0.428 nan 8.250 nan 0.000 0.446 25 K N 0.505 120.883 120.400 -0.037 0.000 2.444 25 K HA -0.051 4.270 4.320 0.003 0.000 0.193 25 K C -0.095 176.478 176.600 -0.044 0.000 1.024 25 K CA 0.347 56.612 56.287 -0.038 0.000 1.077 25 K CB 0.202 32.678 32.500 -0.040 0.000 0.833 25 K HN 0.032 nan 8.250 nan 0.000 0.517 26 D N 0.746 121.115 120.400 -0.051 0.000 2.772 26 D HA -0.161 4.481 4.640 0.003 0.000 0.233 26 D C -1.049 175.209 176.300 -0.071 0.000 1.143 26 D CA 0.357 54.325 54.000 -0.054 0.000 0.700 26 D CB -0.809 39.970 40.800 -0.036 0.000 1.076 26 D HN -0.051 nan 8.370 nan 0.000 0.430 27 L N 0.406 121.569 121.223 -0.100 0.000 2.436 27 L HA 0.416 4.758 4.340 0.003 0.000 0.265 27 L C 1.180 177.936 176.870 -0.190 0.000 1.168 27 L CA -0.018 54.746 54.840 -0.127 0.000 0.815 27 L CB 1.204 43.180 42.059 -0.138 0.000 1.109 27 L HN 0.276 nan 8.230 nan 0.000 0.462 28 S N 0.468 116.074 115.700 -0.157 0.000 2.651 28 S HA 0.467 4.939 4.470 0.003 0.000 0.291 28 S C 0.964 175.448 174.600 -0.193 0.000 1.141 28 S CA -0.570 57.535 58.200 -0.158 0.000 1.027 28 S CB 0.561 63.739 63.200 -0.037 0.000 1.043 28 S HN 0.383 nan 8.310 nan 0.000 0.530 29 F N 1.038 120.993 119.950 0.009 0.000 2.146 29 F HA 0.028 4.557 4.527 0.004 0.000 0.298 29 F C 2.888 178.695 175.800 0.012 0.000 1.096 29 F CA 1.281 59.286 58.000 0.009 0.000 1.275 29 F CB -0.765 38.239 39.000 0.007 0.000 1.008 29 F HN 0.799 nan 8.300 nan 0.000 0.480 30 A N 0.809 123.739 122.820 0.182 0.000 1.884 30 A HA -0.332 3.990 4.320 0.003 0.000 0.219 30 A C 2.136 179.762 177.584 0.069 0.000 1.197 30 A CA 2.407 54.506 52.037 0.104 0.000 0.637 30 A CB -1.115 17.929 19.000 0.074 0.000 0.827 30 A HN 0.594 nan 8.150 nan 0.000 0.450 31 E N -0.363 119.861 120.200 0.039 0.000 2.152 31 E HA -0.085 4.267 4.350 0.003 0.000 0.192 31 E C 1.833 178.447 176.600 0.023 0.000 0.983 31 E CA 1.038 57.450 56.400 0.020 0.000 0.818 31 E CB -0.429 29.271 29.700 -0.001 0.000 0.758 31 E HN 0.629 nan 8.360 nan 0.000 0.467 32 I N 1.736 122.322 120.570 0.027 0.000 2.286 32 I HA -0.217 3.955 4.170 0.003 0.000 0.248 32 I C 2.508 178.666 176.117 0.069 0.000 1.115 32 I CA 1.301 62.627 61.300 0.043 0.000 1.392 32 I CB -0.186 37.848 38.000 0.055 0.000 1.065 32 I HN 0.244 nan 8.210 nan 0.000 0.418 33 A N -0.708 122.166 122.820 0.089 0.000 2.178 33 A HA -0.049 4.273 4.320 0.003 0.000 0.211 33 A C 0.743 178.364 177.584 0.062 0.000 1.157 33 A CA 0.043 52.133 52.037 0.089 0.000 0.780 33 A CB -0.477 18.586 19.000 0.105 0.000 0.828 33 A HN 0.303 nan 8.150 nan 0.000 0.476 34 D N -0.669 119.760 120.400 0.049 0.000 2.450 34 D HA 0.381 5.023 4.640 0.003 0.000 0.247 34 D C 1.322 177.639 176.300 0.028 0.000 1.162 34 D CA 1.719 55.739 54.000 0.033 0.000 0.879 34 D CB 0.215 41.031 40.800 0.026 0.000 1.163 34 D HN 0.446 nan 8.370 nan 0.000 0.472 35 G N 2.433 111.247 108.800 0.023 0.000 2.179 35 G HA2 -0.332 3.630 3.960 0.003 0.000 0.260 35 G HA3 -0.332 3.630 3.960 0.003 0.000 0.260 35 G C 1.086 175.998 174.900 0.021 0.000 0.977 35 G CA 0.830 45.941 45.100 0.018 0.000 0.641 35 G HN 0.694 nan 8.290 nan 0.000 0.533 36 T N -2.465 112.106 114.554 0.029 0.000 3.057 36 T HA 0.427 4.778 4.350 0.003 0.000 0.254 36 T C 2.451 177.163 174.700 0.020 0.000 1.094 36 T CA 1.649 63.770 62.100 0.034 0.000 1.088 36 T CB 0.295 69.198 68.868 0.059 0.000 0.934 36 T HN 2.176 nan 8.240 nan 0.000 0.497 37 G N 1.074 109.881 108.800 0.010 0.000 2.159 37 G HA2 -0.189 3.773 3.960 0.003 0.000 0.256 37 G HA3 -0.189 3.773 3.960 0.003 0.000 0.256 37 G C -0.159 174.728 174.900 -0.022 0.000 0.977 37 G CA 0.310 45.404 45.100 -0.009 0.000 0.652 37 G HN 0.637 nan 8.290 nan 0.000 0.531 38 L N 0.183 121.408 121.223 0.003 0.000 2.381 38 L HA 0.798 5.140 4.340 0.003 0.000 0.268 38 L C 0.860 177.759 176.870 0.048 0.000 0.997 38 L CA -0.799 54.040 54.840 -0.001 0.000 0.818 38 L CB 2.007 44.099 42.059 0.055 0.000 1.310 38 L HN 0.283 nan 8.230 nan 0.000 0.416 39 A N 1.477 124.322 122.820 0.043 0.000 2.483 39 A HA 0.078 4.400 4.320 0.003 0.000 0.238 39 A C 1.147 178.793 177.584 0.104 0.000 1.070 39 A CA 0.046 52.119 52.037 0.061 0.000 0.770 39 A CB 0.198 19.220 19.000 0.037 0.000 1.008 39 A HN 0.977 nan 8.150 nan 0.000 0.497 40 E N 1.271 121.513 120.200 0.070 0.000 2.113 40 E HA -0.351 4.000 4.350 0.003 0.000 0.210 40 E C 2.216 178.839 176.600 0.039 0.000 1.040 40 E CA 2.094 58.533 56.400 0.065 0.000 0.847 40 E CB -0.207 29.520 29.700 0.045 0.000 0.755 40 E HN 0.843 nan 8.360 nan 0.000 0.459 41 A N 0.182 123.017 122.820 0.025 0.000 1.930 41 A HA -0.171 4.151 4.320 0.003 0.000 0.217 41 A C 1.934 179.517 177.584 -0.001 0.000 1.175 41 A CA 1.177 53.203 52.037 -0.018 0.000 0.627 41 A CB -0.647 18.344 19.000 -0.016 0.000 0.815 41 A HN 0.379 nan 8.150 nan 0.000 0.443 42 F N 0.547 120.475 119.950 -0.037 0.000 2.113 42 F HA -0.121 4.409 4.527 0.004 0.000 0.297 42 F C 2.226 178.016 175.800 -0.018 0.000 1.103 42 F CA 1.970 59.958 58.000 -0.021 0.000 1.248 42 F CB -0.155 38.838 39.000 -0.013 0.000 0.999 42 F HN 0.025 nan 8.300 nan 0.000 0.475 43 V N -0.401 119.596 119.914 0.138 0.000 2.427 43 V HA -0.268 3.854 4.120 0.003 0.000 0.248 43 V C 2.256 178.333 176.094 -0.027 0.000 1.051 43 V CA 2.288 64.640 62.300 0.086 0.000 1.048 43 V CB -1.117 30.793 31.823 0.146 0.000 0.666 43 V HN 0.404 nan 8.190 nan 0.000 0.456 44 T N 0.526 115.040 114.554 -0.067 0.000 2.821 44 T HA -0.117 4.235 4.350 0.003 0.000 0.267 44 T C 2.081 176.642 174.700 -0.233 0.000 1.046 44 T CA 1.522 63.507 62.100 -0.193 0.000 1.139 44 T CB -0.373 68.249 68.868 -0.410 0.000 0.871 44 T HN 0.559 nan 8.240 nan 0.000 0.454 45 A N 1.505 124.177 122.820 -0.248 0.000 1.902 45 A HA 0.184 4.506 4.320 0.003 0.000 0.217 45 A C 2.659 180.093 177.584 -0.250 0.000 1.181 45 A CA 1.749 53.634 52.037 -0.255 0.000 0.623 45 A CB -1.120 17.713 19.000 -0.279 0.000 0.818 45 A HN 0.495 nan 8.150 nan 0.000 0.443 46 A N 0.099 122.733 122.820 -0.310 0.000 1.883 46 A HA -0.129 4.193 4.320 0.003 0.000 0.217 46 A C 2.159 179.684 177.584 -0.098 0.000 1.186 46 A CA 1.650 53.557 52.037 -0.217 0.000 0.624 46 A CB -0.759 18.118 19.000 -0.205 0.000 0.822 46 A HN 0.495 nan 8.150 nan 0.000 0.444 47 L N -0.782 120.409 121.223 -0.052 0.000 2.079 47 L HA -0.162 4.179 4.340 0.003 0.000 0.210 47 L C 1.939 178.808 176.870 -0.002 0.000 1.081 47 L CA 0.983 55.833 54.840 0.016 0.000 0.752 47 L CB -0.532 41.596 42.059 0.115 0.000 0.896 47 L HN 0.353 nan 8.230 nan 0.000 0.433 48 L N -0.239 120.955 121.223 -0.049 0.000 2.627 48 L HA 0.162 4.504 4.340 0.003 0.000 0.232 48 L C 1.325 178.158 176.870 -0.062 0.000 1.150 48 L CA 0.461 55.268 54.840 -0.054 0.000 0.917 48 L CB -0.460 41.541 42.059 -0.097 0.000 1.104 48 L HN 0.503 nan 8.230 nan 0.000 0.445 49 G N -0.282 108.479 108.800 -0.066 0.000 2.141 49 G HA2 -0.232 3.730 3.960 0.003 0.000 0.242 49 G HA3 -0.232 3.730 3.960 0.003 0.000 0.242 49 G C 0.749 175.602 174.900 -0.078 0.000 0.982 49 G CA -0.001 45.063 45.100 -0.060 0.000 0.662 49 G HN 0.357 nan 8.290 nan 0.000 0.527 50 Q N -0.788 118.942 119.800 -0.115 0.000 2.217 50 Q HA 0.251 4.593 4.340 0.003 0.000 0.217 50 Q C 0.884 176.785 176.000 -0.165 0.000 0.844 50 Q CA 0.708 56.436 55.803 -0.124 0.000 0.957 50 Q CB 0.780 29.443 28.738 -0.125 0.000 1.127 50 Q HN 0.671 nan 8.270 nan 0.000 0.503 51 Q N -0.545 119.119 119.800 -0.227 0.000 2.553 51 Q HA 0.721 5.063 4.340 0.003 0.000 0.293 51 Q C -1.204 174.700 176.000 -0.160 0.000 1.038 51 Q CA -0.725 54.907 55.803 -0.285 0.000 0.777 51 Q CB 2.007 30.264 28.738 -0.802 0.000 1.487 51 Q HN 0.049 nan 8.270 nan 0.000 0.426 52 A N 1.202 123.998 122.820 -0.040 0.000 2.306 52 A HA 0.693 5.015 4.320 0.003 0.000 0.314 52 A C -0.507 177.153 177.584 0.127 0.000 1.164 52 A CA -0.494 51.566 52.037 0.039 0.000 0.822 52 A CB 0.406 19.447 19.000 0.067 0.000 1.130 52 A HN 0.560 nan 8.150 nan 0.000 0.496 53 L N 3.067 124.350 121.223 0.100 0.000 2.334 53 L HA 0.362 4.704 4.340 0.003 0.000 0.277 53 L C -2.005 174.931 176.870 0.110 0.000 1.075 53 L CA -1.943 52.988 54.840 0.151 0.000 0.804 53 L CB 1.360 43.480 42.059 0.102 0.000 1.174 53 L HN 0.477 nan 8.230 nan 0.000 0.438 54 P HA 0.022 nan 4.420 nan 0.000 0.271 54 P C 0.142 177.470 177.300 0.047 0.000 1.233 54 P CA -0.176 62.960 63.100 0.060 0.000 0.789 54 P CB 0.667 32.390 31.700 0.039 0.000 0.951 55 A N 1.120 123.959 122.820 0.032 0.000 1.908 55 A HA -0.219 4.103 4.320 0.003 0.000 0.218 55 A C 1.728 179.327 177.584 0.025 0.000 1.181 55 A CA 2.025 54.078 52.037 0.026 0.000 0.627 55 A CB -1.263 17.748 19.000 0.019 0.000 0.818 55 A HN 0.484 nan 8.150 nan 0.000 0.445 56 D N -0.190 120.224 120.400 0.023 0.000 2.103 56 D HA 0.022 4.664 4.640 0.003 0.000 0.199 56 D C 2.308 178.625 176.300 0.027 0.000 0.978 56 D CA 1.480 55.493 54.000 0.021 0.000 0.829 56 D CB -0.498 40.311 40.800 0.015 0.000 0.981 56 D HN 0.390 nan 8.370 nan 0.000 0.464 57 A N 1.195 124.038 122.820 0.037 0.000 1.908 57 A HA -0.099 4.223 4.320 0.003 0.000 0.218 57 A C 2.319 179.933 177.584 0.050 0.000 1.181 57 A CA 2.382 54.449 52.037 0.050 0.000 0.627 57 A CB -0.826 18.219 19.000 0.075 0.000 0.818 57 A HN 0.230 nan 8.150 nan 0.000 0.445 58 A N -0.342 122.507 122.820 0.048 0.000 1.892 58 A HA -0.231 4.090 4.320 0.003 0.000 0.218 58 A C 2.289 179.890 177.584 0.029 0.000 1.188 58 A CA 1.804 53.864 52.037 0.039 0.000 0.631 58 A CB -0.521 18.499 19.000 0.035 0.000 0.822 58 A HN 0.549 nan 8.150 nan 0.000 0.447 59 R N -1.413 119.102 120.500 0.025 0.000 2.075 59 R HA -0.081 4.261 4.340 0.003 0.000 0.232 59 R C 2.198 178.510 176.300 0.019 0.000 1.126 59 R CA 1.414 57.526 56.100 0.019 0.000 0.963 59 R CB -0.495 29.814 30.300 0.016 0.000 0.858 59 R HN 0.528 nan 8.270 nan 0.000 0.435 60 L N 0.891 122.128 121.223 0.022 0.000 1.994 60 L HA -0.149 4.193 4.340 0.003 0.000 0.208 60 L C 2.306 179.190 176.870 0.023 0.000 1.071 60 L CA 1.659 56.512 54.840 0.021 0.000 0.745 60 L CB -0.545 41.528 42.059 0.024 0.000 0.892 60 L HN 0.075 nan 8.230 nan 0.000 0.431 61 V N -1.904 118.029 119.914 0.031 0.000 2.490 61 V HA -0.064 4.058 4.120 0.003 0.000 0.250 61 V C 2.287 178.394 176.094 0.023 0.000 1.061 61 V CA 1.734 64.053 62.300 0.032 0.000 1.064 61 V CB -1.969 29.883 31.823 0.048 0.000 0.670 61 V HN 0.466 nan 8.190 nan 0.000 0.461 62 G N -0.264 108.549 108.800 0.021 0.000 2.422 62 G HA2 -0.052 3.910 3.960 0.003 0.000 0.218 62 G HA3 -0.052 3.910 3.960 0.003 0.000 0.218 62 G C 1.710 176.616 174.900 0.010 0.000 1.140 62 G CA 1.062 46.171 45.100 0.015 0.000 0.775 62 G HN 0.883 nan 8.290 nan 0.000 0.545 63 A N 1.313 124.139 122.820 0.010 0.000 1.858 63 A HA -0.014 4.308 4.320 0.003 0.000 0.216 63 A C 2.272 179.858 177.584 0.003 0.000 1.190 63 A CA 1.863 53.904 52.037 0.006 0.000 0.617 63 A CB -0.374 18.630 19.000 0.007 0.000 0.827 63 A HN 0.360 nan 8.150 nan 0.000 0.443 64 K N -0.752 119.651 120.400 0.004 0.000 2.280 64 K HA 0.018 4.340 4.320 0.003 0.000 0.202 64 K C 1.062 177.657 176.600 -0.008 0.000 1.047 64 K CA 1.085 57.371 56.287 -0.002 0.000 0.942 64 K CB -0.200 32.300 32.500 -0.001 0.000 0.739 64 K HN 0.457 nan 8.250 nan 0.000 0.457 65 L N -0.103 121.118 121.223 -0.004 0.000 2.766 65 L HA 0.108 4.450 4.340 0.003 0.000 0.242 65 L C -0.202 176.665 176.870 -0.005 0.000 1.136 65 L CA -0.210 54.625 54.840 -0.008 0.000 0.933 65 L CB 0.344 42.400 42.059 -0.004 0.000 1.241 65 L HN 0.096 nan 8.230 nan 0.000 0.522 66 D N 1.326 121.725 120.400 -0.002 0.000 2.739 66 D HA -0.172 4.469 4.640 0.003 0.000 0.240 66 D C -0.434 175.866 176.300 0.001 0.000 1.114 66 D CA 0.551 54.550 54.000 -0.001 0.000 0.695 66 D CB -1.002 39.796 40.800 -0.004 0.000 1.078 66 D HN 0.125 nan 8.370 nan 0.000 0.434 67 L N 0.934 122.160 121.223 0.004 0.000 2.350 67 L HA 0.334 4.676 4.340 0.003 0.000 0.275 67 L C 1.375 178.248 176.870 0.005 0.000 1.099 67 L CA -0.883 53.961 54.840 0.005 0.000 0.808 67 L CB 0.795 42.859 42.059 0.009 0.000 1.149 67 L HN 0.131 nan 8.230 nan 0.000 0.442 68 D N 1.028 121.431 120.400 0.004 0.000 2.380 68 D HA -0.018 4.624 4.640 0.003 0.000 0.254 68 D C 0.661 176.965 176.300 0.005 0.000 1.288 68 D CA -0.351 53.651 54.000 0.004 0.000 1.008 68 D CB 0.649 41.451 40.800 0.003 0.000 1.099 68 D HN 0.334 nan 8.370 nan 0.000 0.537 69 E N -0.507 119.696 120.200 0.005 0.000 2.072 69 E HA -0.118 4.234 4.350 0.003 0.000 0.190 69 E C 1.464 178.068 176.600 0.006 0.000 0.982 69 E CA 0.857 57.260 56.400 0.006 0.000 0.803 69 E CB -0.324 29.379 29.700 0.005 0.000 0.755 69 E HN 0.461 nan 8.360 nan 0.000 0.453 70 D N 0.364 120.767 120.400 0.005 0.000 2.149 70 D HA -0.092 4.550 4.640 0.003 0.000 0.198 70 D C 1.989 178.293 176.300 0.005 0.000 0.990 70 D CA 1.024 55.027 54.000 0.005 0.000 0.839 70 D CB -0.171 40.631 40.800 0.004 0.000 0.948 70 D HN -0.013 nan 8.370 nan 0.000 0.460 71 S N -0.132 115.572 115.700 0.006 0.000 2.368 71 S HA -0.062 4.409 4.470 0.003 0.000 0.224 71 S C 2.162 176.767 174.600 0.010 0.000 1.029 71 S CA 0.460 58.664 58.200 0.007 0.000 0.988 71 S CB -0.073 63.132 63.200 0.008 0.000 0.838 71 S HN 0.275 nan 8.310 nan 0.000 0.462 72 I N 0.879 121.455 120.570 0.010 0.000 2.252 72 I HA -0.153 4.019 4.170 0.003 0.000 0.245 72 I C 2.266 178.391 176.117 0.014 0.000 1.102 72 I CA 0.719 62.027 61.300 0.013 0.000 1.385 72 I CB -0.243 37.764 38.000 0.013 0.000 1.064 72 I HN 0.227 nan 8.210 nan 0.000 0.414 73 L N 0.717 121.947 121.223 0.011 0.000 2.046 73 L HA -0.186 4.156 4.340 0.003 0.000 0.208 73 L C 2.311 179.186 176.870 0.009 0.000 1.077 73 L CA 1.804 56.650 54.840 0.010 0.000 0.747 73 L CB -0.460 41.604 42.059 0.008 0.000 0.896 73 L HN 0.129 nan 8.230 nan 0.000 0.432 74 L N -1.223 120.004 121.223 0.007 0.000 2.042 74 L HA -0.271 4.071 4.340 0.003 0.000 0.210 74 L C 2.481 179.354 176.870 0.005 0.000 1.076 74 L CA 1.331 56.174 54.840 0.005 0.000 0.749 74 L CB -0.583 41.477 42.059 0.003 0.000 0.893 74 L HN 0.306 nan 8.230 nan 0.000 0.432 75 L N -0.715 120.513 121.223 0.008 0.000 2.265 75 L HA -0.220 4.122 4.340 0.003 0.000 0.215 75 L C 2.243 179.123 176.870 0.016 0.000 1.117 75 L CA 1.026 55.871 54.840 0.009 0.000 0.782 75 L CB -0.279 41.789 42.059 0.016 0.000 0.914 75 L HN 0.390 nan 8.230 nan 0.000 0.441 76 Q N -1.058 118.754 119.800 0.020 0.000 2.392 76 Q HA 0.129 4.470 4.340 0.003 0.000 0.203 76 Q C 0.356 176.369 176.000 0.022 0.000 0.917 76 Q CA 0.001 55.821 55.803 0.027 0.000 0.939 76 Q CB 0.262 29.016 28.738 0.027 0.000 1.063 76 Q HN 0.458 nan 8.270 nan 0.000 0.516 77 M N 1.361 120.969 119.600 0.013 0.000 2.228 77 M HA 0.104 4.586 4.480 0.003 0.000 0.351 77 M C -0.204 176.100 176.300 0.007 0.000 1.233 77 M CA -0.350 54.955 55.300 0.009 0.000 1.129 77 M CB 0.680 33.282 32.600 0.003 0.000 1.604 77 M HN -0.002 nan 8.290 nan 0.000 0.457 78 I N 5.662 126.238 120.570 0.009 0.000 2.662 78 I HA 0.088 4.260 4.170 0.003 0.000 0.285 78 I C -1.777 174.337 176.117 -0.005 0.000 1.161 78 I CA -2.266 59.038 61.300 0.006 0.000 1.415 78 I CB -0.883 37.123 38.000 0.010 0.000 1.385 78 I HN 0.362 nan 8.210 nan 0.000 0.552 79 P HA 0.137 nan 4.420 nan 0.000 0.278 79 P C -0.514 176.774 177.300 -0.021 0.000 1.266 79 P CA -0.759 62.328 63.100 -0.022 0.000 0.807 79 P CB 1.460 33.138 31.700 -0.037 0.000 1.094 80 L N 2.537 123.747 121.223 -0.021 0.000 2.302 80 L HA 0.243 4.585 4.340 0.003 0.000 0.285 80 L C 0.537 177.391 176.870 -0.028 0.000 1.090 80 L CA -0.213 54.615 54.840 -0.021 0.000 0.866 80 L CB -0.916 41.133 42.059 -0.017 0.000 1.244 80 L HN 0.396 nan 8.230 nan 0.000 0.435 81 R N 3.038 123.519 120.500 -0.032 0.000 2.582 81 R HA 0.588 4.930 4.340 0.003 0.000 0.271 81 R C 0.061 176.338 176.300 -0.039 0.000 1.078 81 R CA 0.107 56.183 56.100 -0.041 0.000 1.127 81 R CB 0.887 31.159 30.300 -0.046 0.000 1.038 81 R HN 0.846 nan 8.270 nan 0.000 0.500 82 G N 0.357 109.131 108.800 -0.044 0.000 2.789 82 G HA2 -0.112 3.850 3.960 0.003 0.000 0.353 82 G HA3 -0.112 3.850 3.960 0.003 0.000 0.353 82 G C 0.132 175.010 174.900 -0.038 0.000 1.220 82 G CA -0.446 44.630 45.100 -0.040 0.000 1.204 82 G HN 0.838 nan 8.290 nan 0.000 0.574 83 C N 1.541 120.816 119.300 -0.042 0.000 2.735 83 C HA 0.590 5.051 4.460 0.003 0.000 0.271 83 C C 1.297 176.270 174.990 -0.029 0.000 1.281 83 C CA -0.398 58.596 59.018 -0.039 0.000 1.719 83 C CB -1.124 26.585 27.740 -0.052 0.000 2.024 83 C HN 0.622 nan 8.230 nan 0.000 0.566 84 I N 3.025 123.578 120.570 -0.028 0.000 2.416 84 I HA 0.156 4.328 4.170 0.003 0.000 0.288 84 I C 1.378 177.481 176.117 -0.024 0.000 1.051 84 I CA 0.314 61.600 61.300 -0.024 0.000 1.375 84 I CB 0.672 38.653 38.000 -0.031 0.000 1.407 84 I HN 0.199 nan 8.210 nan 0.000 0.516 85 D N 4.087 124.476 120.400 -0.018 0.000 2.106 85 D HA -0.257 4.385 4.640 0.003 0.000 0.191 85 D C 0.615 176.903 176.300 -0.020 0.000 0.997 85 D CA 1.774 55.764 54.000 -0.016 0.000 0.834 85 D CB 0.241 41.034 40.800 -0.012 0.000 0.956 85 D HN 0.617 nan 8.370 nan 0.000 0.448 86 D N -1.919 118.464 120.400 -0.027 0.000 2.978 86 D HA 0.245 4.887 4.640 0.003 0.000 0.268 86 D C 0.066 176.338 176.300 -0.046 0.000 1.252 86 D CA -0.302 53.680 54.000 -0.030 0.000 0.771 86 D CB -0.212 40.573 40.800 -0.024 0.000 1.361 86 D HN 0.203 nan 8.370 nan 0.000 0.558 87 R N -0.150 120.318 120.500 -0.052 0.000 1.680 87 R HA -0.205 4.137 4.340 0.003 0.000 0.092 87 R C 0.017 176.225 176.300 -0.152 0.000 0.930 87 R CA 1.653 57.710 56.100 -0.071 0.000 1.943 87 R CB -1.121 29.149 30.300 -0.051 0.000 0.490 87 R HN 0.313 nan 8.270 nan 0.000 0.707 88 I N 2.242 122.702 120.570 -0.183 0.000 2.378 88 I HA 0.324 4.495 4.170 0.003 0.000 0.291 88 I C -2.169 173.864 176.117 -0.140 0.000 0.992 88 I CA -3.120 57.984 61.300 -0.327 0.000 1.154 88 I CB 0.826 38.645 38.000 -0.301 0.000 1.315 88 I HN -0.063 nan 8.210 nan 0.000 0.448 89 P HA 0.144 nan 4.420 nan 0.000 0.268 89 P C 0.998 178.370 177.300 0.120 0.000 1.204 89 P CA 0.009 63.143 63.100 0.057 0.000 0.768 89 P CB 0.576 32.346 31.700 0.117 0.000 0.842 90 T N -1.572 113.015 114.554 0.054 0.000 3.009 90 T HA -0.018 4.334 4.350 0.003 0.000 0.258 90 T C 0.538 175.261 174.700 0.038 0.000 1.063 90 T CA 0.255 62.365 62.100 0.016 0.000 1.139 90 T CB -0.636 68.228 68.868 -0.007 0.000 0.890 90 T HN 0.322 nan 8.240 nan 0.000 0.471 91 D N 3.047 123.493 120.400 0.075 0.000 2.371 91 D HA 0.217 4.859 4.640 0.003 0.000 0.256 91 D C -1.584 174.799 176.300 0.138 0.000 1.193 91 D CA -1.979 52.072 54.000 0.085 0.000 0.881 91 D CB 1.373 42.224 40.800 0.084 0.000 1.143 91 D HN -0.002 nan 8.370 nan 0.000 0.473 92 P HA -0.180 nan 4.420 nan 0.000 0.217 92 P C 1.066 178.461 177.300 0.159 0.000 1.151 92 P CA 1.328 64.507 63.100 0.131 0.000 0.849 92 P CB 0.153 31.893 31.700 0.067 0.000 0.787 93 T N -1.044 113.594 114.554 0.139 0.000 2.674 93 T HA -0.131 4.221 4.350 0.003 0.000 0.265 93 T C 1.795 176.655 174.700 0.266 0.000 1.039 93 T CA 1.509 63.706 62.100 0.161 0.000 1.150 93 T CB -0.755 68.205 68.868 0.152 0.000 0.864 93 T HN 0.115 nan 8.240 nan 0.000 0.427 94 M N -0.274 119.484 119.600 0.263 0.000 2.132 94 M HA -0.026 4.456 4.480 0.003 0.000 0.263 94 M C 2.247 178.728 176.300 0.303 0.000 1.065 94 M CA 1.552 57.039 55.300 0.312 0.000 1.122 94 M CB -0.599 32.107 32.600 0.177 0.000 1.365 94 M HN 0.195 nan 8.290 nan 0.000 0.411 95 Y N 1.860 122.251 120.300 0.153 0.000 2.151 95 Y HA -0.284 4.264 4.550 -0.004 0.000 0.284 95 Y C 2.315 178.305 175.900 0.150 0.000 1.166 95 Y CA 1.740 59.927 58.100 0.146 0.000 1.163 95 Y CB -0.123 38.388 38.460 0.086 0.000 0.974 95 Y HN 0.023 nan 8.280 nan 0.000 0.511 96 K N -0.237 120.186 120.400 0.039 0.000 2.147 96 K HA -0.176 4.146 4.320 0.003 0.000 0.205 96 K C 1.894 178.316 176.600 -0.297 0.000 1.049 96 K CA 1.544 57.740 56.287 -0.151 0.000 0.936 96 K CB -0.807 31.567 32.500 -0.210 0.000 0.722 96 K HN 0.402 nan 8.250 nan 0.000 0.446 97 F N -0.401 119.532 119.950 -0.029 0.000 2.146 97 F HA -0.209 4.318 4.527 0.000 0.000 0.298 97 F C 2.458 178.218 175.800 -0.067 0.000 1.096 97 F CA 1.062 59.046 58.000 -0.027 0.000 1.275 97 F CB -0.801 38.201 39.000 0.003 0.000 1.008 97 F HN 0.033 nan 8.300 nan 0.000 0.480 98 Y N 1.188 121.430 120.300 -0.096 0.000 2.165 98 Y HA -0.273 4.281 4.550 0.006 0.000 0.286 98 Y C 2.493 178.208 175.900 -0.308 0.000 1.155 98 Y CA 2.036 59.994 58.100 -0.236 0.000 1.164 98 Y CB -0.635 37.596 38.460 -0.382 0.000 0.978 98 Y HN 0.191 nan 8.280 nan 0.000 0.513 99 E N -0.260 119.653 120.200 -0.478 0.000 2.118 99 E HA -0.264 4.088 4.350 0.003 0.000 0.195 99 E C 2.138 178.617 176.600 -0.202 0.000 0.992 99 E CA 1.659 57.855 56.400 -0.341 0.000 0.804 99 E CB -0.241 29.359 29.700 -0.167 0.000 0.741 99 E HN 0.574 nan 8.360 nan 0.000 0.458 100 M N 0.290 119.818 119.600 -0.121 0.000 2.108 100 M HA -0.216 4.266 4.480 0.003 0.000 0.261 100 M C 2.249 178.559 176.300 0.016 0.000 1.066 100 M CA 1.374 56.688 55.300 0.024 0.000 1.107 100 M CB -0.195 32.431 32.600 0.043 0.000 1.356 100 M HN 0.227 nan 8.290 nan 0.000 0.406 101 L N -0.785 120.368 121.223 -0.118 0.000 2.056 101 L HA -0.196 4.146 4.340 0.003 0.000 0.207 101 L C 2.678 179.407 176.870 -0.235 0.000 1.078 101 L CA 0.975 55.721 54.840 -0.157 0.000 0.749 101 L CB -0.927 41.005 42.059 -0.212 0.000 0.901 101 L HN 0.349 nan 8.230 nan 0.000 0.433 102 Q N -0.087 119.482 119.800 -0.385 0.000 2.170 102 Q HA -0.138 4.204 4.340 0.003 0.000 0.203 102 Q C 2.341 178.216 176.000 -0.209 0.000 0.976 102 Q CA 1.318 56.941 55.803 -0.299 0.000 0.858 102 Q CB -0.238 28.322 28.738 -0.297 0.000 0.907 102 Q HN 0.423 nan 8.270 nan 0.000 0.433 103 V N -1.171 118.606 119.914 -0.228 0.000 2.407 103 V HA -0.165 3.956 4.120 0.003 0.000 0.245 103 V C 1.166 176.946 176.094 -0.522 0.000 1.041 103 V CA 1.451 63.519 62.300 -0.386 0.000 1.040 103 V CB -0.379 31.158 31.823 -0.477 0.000 0.671 103 V HN 0.287 nan 8.190 nan 0.000 0.455 104 Y N -0.154 120.103 120.300 -0.072 0.000 2.527 104 Y HA 0.396 4.948 4.550 0.003 0.000 0.247 104 Y C 2.228 178.097 175.900 -0.052 0.000 1.138 104 Y CA 0.300 58.369 58.100 -0.051 0.000 1.228 104 Y CB 0.220 38.656 38.460 -0.040 0.000 1.252 104 Y HN 0.182 nan 8.280 nan 0.000 0.531 105 G N 0.550 109.370 108.800 0.034 0.000 2.440 105 G HA2 -0.325 3.636 3.960 0.003 0.000 0.218 105 G HA3 -0.325 3.636 3.960 0.003 0.000 0.218 105 G C 1.777 176.684 174.900 0.011 0.000 1.154 105 G CA 1.969 47.074 45.100 0.008 0.000 0.767 105 G HN 0.417 nan 8.290 nan 0.000 0.552 106 T N -1.956 112.599 114.554 0.003 0.000 2.951 106 T HA -0.053 4.298 4.350 0.003 0.000 0.268 106 T C 2.291 177.008 174.700 0.028 0.000 1.073 106 T CA 1.917 64.023 62.100 0.011 0.000 1.134 106 T CB -0.496 68.374 68.868 0.003 0.000 0.884 106 T HN 0.163 nan 8.240 nan 0.000 0.479 107 T N 2.188 116.775 114.554 0.055 0.000 2.812 107 T HA 0.203 4.555 4.350 0.003 0.000 0.264 107 T C 1.892 176.627 174.700 0.059 0.000 1.042 107 T CA 0.833 62.983 62.100 0.083 0.000 1.140 107 T CB -0.441 68.532 68.868 0.176 0.000 0.870 107 T HN 0.263 nan 8.240 nan 0.000 0.445 108 L N 0.860 122.118 121.223 0.058 0.000 2.012 108 L HA -0.125 4.217 4.340 0.003 0.000 0.210 108 L C 2.691 179.531 176.870 -0.050 0.000 1.073 108 L CA 1.467 56.313 54.840 0.009 0.000 0.748 108 L CB -0.467 41.596 42.059 0.007 0.000 0.891 108 L HN 0.198 nan 8.230 nan 0.000 0.431 109 K N 0.251 120.613 120.400 -0.063 0.000 1.991 109 K HA -0.256 4.065 4.320 0.003 0.000 0.212 109 K C 2.166 178.650 176.600 -0.193 0.000 1.049 109 K CA 1.663 57.850 56.287 -0.166 0.000 0.932 109 K CB -0.233 32.237 32.500 -0.050 0.000 0.717 109 K HN 0.266 nan 8.250 nan 0.000 0.441 110 A N 1.347 124.154 122.820 -0.021 0.000 1.903 110 A HA -0.200 4.122 4.320 0.003 0.000 0.219 110 A C 2.176 179.779 177.584 0.032 0.000 1.191 110 A CA 1.881 53.946 52.037 0.047 0.000 0.638 110 A CB -0.781 18.252 19.000 0.055 0.000 0.823 110 A HN 0.389 nan 8.150 nan 0.000 0.451 111 L N -0.870 120.361 121.223 0.014 0.000 2.240 111 L HA -0.077 4.265 4.340 0.003 0.000 0.211 111 L C 2.427 179.334 176.870 0.062 0.000 1.106 111 L CA 0.438 55.299 54.840 0.036 0.000 0.793 111 L CB -0.391 41.691 42.059 0.038 0.000 0.927 111 L HN 0.238 nan 8.230 nan 0.000 0.446 112 V N -0.541 119.371 119.914 -0.003 0.000 2.343 112 V HA -0.283 3.839 4.120 0.003 0.000 0.247 112 V C 2.571 178.724 176.094 0.098 0.000 1.051 112 V CA 1.630 63.952 62.300 0.037 0.000 1.036 112 V CB -0.673 31.042 31.823 -0.180 0.000 0.654 112 V HN 0.446 nan 8.190 nan 0.000 0.451 113 H N -0.094 119.044 119.070 0.114 0.000 2.326 113 H HA -0.144 4.413 4.556 0.002 0.000 0.301 113 H C 2.310 177.672 175.328 0.056 0.000 1.081 113 H CA 1.873 57.976 56.048 0.092 0.000 1.334 113 H CB -0.309 29.498 29.762 0.075 0.000 1.385 113 H HN 0.549 nan 8.280 nan 0.000 0.504 114 E N 1.179 121.467 120.200 0.147 0.000 2.049 114 E HA -0.182 4.170 4.350 0.003 0.000 0.198 114 E C 1.823 178.413 176.600 -0.017 0.000 1.007 114 E CA 1.544 57.979 56.400 0.058 0.000 0.809 114 E CB 0.159 29.881 29.700 0.036 0.000 0.749 114 E HN 0.407 nan 8.360 nan 0.000 0.450 115 K N -1.262 119.110 120.400 -0.047 0.000 2.228 115 K HA -0.027 4.295 4.320 0.003 0.000 0.202 115 K C 1.572 177.828 176.600 -0.573 0.000 1.051 115 K CA 1.026 57.125 56.287 -0.313 0.000 0.960 115 K CB 0.155 32.398 32.500 -0.428 0.000 0.743 115 K HN 0.179 nan 8.250 nan 0.000 0.458 116 F N -0.609 119.168 119.950 -0.287 0.000 2.549 116 F HA 0.287 4.817 4.527 0.004 0.000 0.275 116 F C 1.173 176.700 175.800 -0.456 0.000 0.990 116 F CA 0.147 57.772 58.000 -0.625 0.000 1.274 116 F CB 0.928 39.146 39.000 -1.304 0.000 1.064 116 F HN 0.105 nan 8.300 nan 0.000 0.715 117 G N -0.059 108.767 108.800 0.043 0.000 2.302 117 G HA2 -0.018 3.944 3.960 0.003 0.000 0.276 117 G HA3 -0.018 3.944 3.960 0.003 0.000 0.276 117 G C -1.954 173.197 174.900 0.419 0.000 1.316 117 G CA -0.977 44.257 45.100 0.222 0.000 0.988 117 G HN -0.054 nan 8.290 nan 0.000 0.479 118 D N 0.909 121.482 120.400 0.289 0.000 2.401 118 D HA 0.564 5.206 4.640 0.003 0.000 0.254 118 D C 0.856 177.356 176.300 0.332 0.000 1.192 118 D CA 2.281 56.393 54.000 0.187 0.000 0.885 118 D CB 0.516 41.327 40.800 0.020 0.000 1.147 118 D HN 1.625 nan 8.370 nan 0.000 0.478 119 G N 2.227 111.257 108.800 0.384 0.000 2.439 119 G HA2 0.221 4.183 3.960 0.003 0.000 0.186 119 G HA3 0.221 4.183 3.960 0.003 0.000 0.186 119 G C -1.000 174.044 174.900 0.241 0.000 1.260 119 G CA -0.137 45.097 45.100 0.222 0.000 1.020 119 G HN 0.770 nan 8.290 nan 0.000 0.470 120 I N -2.005 118.620 120.570 0.093 0.000 3.074 120 I HA 0.797 4.969 4.170 0.003 0.000 0.310 120 I C -0.796 175.328 176.117 0.012 0.000 1.153 120 I CA -1.585 59.743 61.300 0.047 0.000 0.993 120 I CB 2.142 40.143 38.000 0.001 0.000 1.237 120 I HN 0.435 nan 8.210 nan 0.000 0.443 121 I N 2.508 123.054 120.570 -0.040 0.000 2.342 121 I HA 0.220 4.391 4.170 0.003 0.000 0.291 121 I C 0.802 176.887 176.117 -0.053 0.000 1.010 121 I CA 0.050 61.310 61.300 -0.066 0.000 1.308 121 I CB 1.035 38.973 38.000 -0.103 0.000 1.400 121 I HN 0.743 nan 8.210 nan 0.000 0.488 122 S N 4.374 120.056 115.700 -0.030 0.000 2.552 122 S HA 0.261 4.733 4.470 0.003 0.000 0.289 122 S C 0.894 175.443 174.600 -0.085 0.000 1.304 122 S CA -0.002 58.179 58.200 -0.033 0.000 1.063 122 S CB 0.582 63.789 63.200 0.012 0.000 0.848 122 S HN 0.763 nan 8.310 nan 0.000 0.499 123 A N 5.203 127.883 122.820 -0.234 0.000 2.465 123 A HA 0.352 4.673 4.320 0.003 0.000 0.255 123 A C 1.164 178.580 177.584 -0.280 0.000 1.274 123 A CA -0.272 51.401 52.037 -0.606 0.000 0.920 123 A CB -0.071 18.574 19.000 -0.592 0.000 1.033 123 A HN 0.768 nan 8.150 nan 0.000 0.516 124 I N -1.069 119.477 120.570 -0.040 0.000 3.366 124 I HA 0.102 4.274 4.170 0.003 0.000 0.267 124 I C 0.217 176.408 176.117 0.123 0.000 1.149 124 I CA 0.554 61.878 61.300 0.040 0.000 1.436 124 I CB -0.531 37.470 38.000 0.002 0.000 1.379 124 I HN 0.245 nan 8.210 nan 0.000 0.460 125 N N 1.957 120.724 118.700 0.111 0.000 2.807 125 N HA 0.150 4.892 4.740 0.003 0.000 0.259 125 N C -1.546 174.088 175.510 0.207 0.000 1.149 125 N CA 0.087 53.207 53.050 0.117 0.000 1.042 125 N CB -0.334 38.190 38.487 0.061 0.000 1.367 125 N HN 0.023 nan 8.380 nan 0.000 0.516 126 F N 2.268 122.220 119.950 0.002 0.000 2.669 126 F HA 0.344 4.874 4.527 0.005 0.000 0.315 126 F C -1.658 174.151 175.800 0.015 0.000 1.109 126 F CA -0.843 57.159 58.000 0.003 0.000 1.028 126 F CB 0.990 39.990 39.000 0.001 0.000 1.287 126 F HN 0.156 nan 8.300 nan 0.000 0.452 127 K N 6.486 126.459 120.400 -0.712 0.000 2.426 127 K HA 0.856 5.178 4.320 0.003 0.000 0.251 127 K C -1.794 174.225 176.600 -0.968 0.000 0.941 127 K CA -1.019 54.889 56.287 -0.632 0.000 0.808 127 K CB 3.081 35.419 32.500 -0.270 0.000 1.265 127 K HN 0.810 nan 8.250 nan 0.000 0.432 128 L N -1.263 119.633 121.223 -0.546 0.000 2.327 128 L HA 0.702 5.044 4.340 0.003 0.000 0.258 128 L C -1.546 175.233 176.870 -0.152 0.000 1.024 128 L CA -0.738 53.901 54.840 -0.334 0.000 0.825 128 L CB 2.430 44.381 42.059 -0.181 0.000 1.386 128 L HN 0.941 nan 8.230 nan 0.000 0.417 129 D N 0.584 120.922 120.400 -0.102 0.000 2.609 129 D HA 0.496 5.138 4.640 0.003 0.000 0.239 129 D C -1.595 174.688 176.300 -0.028 0.000 1.229 129 D CA -0.398 53.569 54.000 -0.055 0.000 0.808 129 D CB 2.727 43.499 40.800 -0.048 0.000 1.448 129 D HN 0.469 nan 8.370 nan 0.000 0.433 130 V N 0.663 120.570 119.914 -0.011 0.000 2.487 130 V HA 0.504 4.626 4.120 0.003 0.000 0.298 130 V C -0.194 175.911 176.094 0.018 0.000 1.028 130 V CA -0.712 61.596 62.300 0.013 0.000 0.860 130 V CB 1.567 33.399 31.823 0.014 0.000 0.991 130 V HN 0.628 nan 8.190 nan 0.000 0.427 131 K N 3.907 124.321 120.400 0.024 0.000 2.426 131 K HA 0.523 4.845 4.320 0.003 0.000 0.254 131 K C -0.654 175.963 176.600 0.028 0.000 0.936 131 K CA -0.777 55.523 56.287 0.021 0.000 0.801 131 K CB 1.808 34.316 32.500 0.013 0.000 1.139 131 K HN 0.653 nan 8.250 nan 0.000 0.424 132 K N 3.376 123.793 120.400 0.028 0.000 2.276 132 K HA 0.303 4.625 4.320 0.003 0.000 0.283 132 K C -1.301 175.312 176.600 0.022 0.000 1.044 132 K CA -0.533 55.772 56.287 0.029 0.000 0.944 132 K CB 1.155 33.673 32.500 0.031 0.000 1.012 132 K HN 0.353 nan 8.250 nan 0.000 0.472 133 V N 2.777 122.703 119.914 0.020 0.000 2.962 133 V HA 0.540 4.662 4.120 0.003 0.000 0.313 133 V C -0.815 175.287 176.094 0.014 0.000 1.099 133 V CA -1.013 61.296 62.300 0.015 0.000 0.971 133 V CB 1.965 33.796 31.823 0.013 0.000 1.028 133 V HN 1.007 nan 8.190 nan 0.000 0.430 134 A N 2.015 124.842 122.820 0.011 0.000 2.409 134 A HA 0.384 4.705 4.320 0.003 0.000 0.262 134 A C -0.062 177.527 177.584 0.009 0.000 1.113 134 A CA -0.046 51.997 52.037 0.010 0.000 0.790 134 A CB 0.076 19.081 19.000 0.008 0.000 1.046 134 A HN 0.794 nan 8.150 nan 0.000 0.496 135 D N 3.158 123.563 120.400 0.009 0.000 2.343 135 D HA 0.232 4.873 4.640 0.003 0.000 0.255 135 D C -1.575 174.728 176.300 0.006 0.000 1.187 135 D CA -1.617 52.388 54.000 0.007 0.000 0.875 135 D CB 1.216 42.021 40.800 0.007 0.000 1.136 135 D HN 0.193 nan 8.370 nan 0.000 0.469 136 P HA -0.064 nan 4.420 nan 0.000 0.234 136 P C 0.342 177.644 177.300 0.004 0.000 1.162 136 P CA 0.732 63.835 63.100 0.004 0.000 0.759 136 P CB 0.389 32.091 31.700 0.003 0.000 0.813 137 E N -1.025 119.178 120.200 0.005 0.000 2.498 137 E HA 0.326 4.677 4.350 0.003 0.000 0.203 137 E C 0.997 177.600 176.600 0.005 0.000 1.013 137 E CA 0.248 56.651 56.400 0.005 0.000 0.927 137 E CB 0.406 30.109 29.700 0.005 0.000 1.012 137 E HN 0.148 nan 8.360 nan 0.000 0.482 138 G N -0.019 108.785 108.800 0.006 0.000 2.742 138 G HA2 0.316 4.278 3.960 0.003 0.000 0.686 138 G HA3 0.316 4.278 3.960 0.003 0.000 0.686 138 G C 0.237 175.141 174.900 0.008 0.000 1.220 138 G CA -0.359 44.745 45.100 0.007 0.000 0.783 138 G HN 0.549 nan 8.290 nan 0.000 0.646 139 G N 0.658 109.463 108.800 0.009 0.000 2.615 139 G HA2 0.347 4.309 3.960 0.003 0.000 0.218 139 G HA3 0.347 4.309 3.960 0.003 0.000 0.218 139 G C -0.313 174.595 174.900 0.012 0.000 1.339 139 G CA 0.671 45.778 45.100 0.011 0.000 0.884 139 G HN 1.648 nan 8.290 nan 0.000 0.559 140 E N -0.397 119.812 120.200 0.014 0.000 2.369 140 E HA 0.730 5.082 4.350 0.003 0.000 0.270 140 E C -0.157 176.453 176.600 0.017 0.000 0.909 140 E CA -0.950 55.460 56.400 0.016 0.000 0.775 140 E CB 1.978 31.690 29.700 0.020 0.000 1.270 140 E HN 0.630 nan 8.360 nan 0.000 0.445 141 R N 0.363 120.874 120.500 0.018 0.000 2.807 141 R HA 0.752 5.094 4.340 0.003 0.000 0.276 141 R C -1.214 175.102 176.300 0.028 0.000 0.979 141 R CA -1.144 54.967 56.100 0.018 0.000 0.928 141 R CB 2.001 32.309 30.300 0.013 0.000 1.191 141 R HN 0.499 nan 8.270 nan 0.000 0.471 142 A N 1.863 124.705 122.820 0.036 0.000 2.276 142 A HA 0.496 4.818 4.320 0.003 0.000 0.316 142 A C -0.426 177.189 177.584 0.051 0.000 1.229 142 A CA -0.605 51.465 52.037 0.055 0.000 0.851 142 A CB 1.017 20.071 19.000 0.089 0.000 1.165 142 A HN 0.399 nan 8.150 nan 0.000 0.513 143 V N 4.689 124.630 119.914 0.044 0.000 2.294 143 V HA 0.250 4.372 4.120 0.003 0.000 0.272 143 V C -0.641 175.479 176.094 0.043 0.000 1.027 143 V CA -0.085 62.236 62.300 0.035 0.000 0.823 143 V CB 0.394 32.228 31.823 0.018 0.000 1.030 143 V HN 0.704 nan 8.190 nan 0.000 0.457 144 I N 4.067 124.677 120.570 0.067 0.000 2.331 144 I HA 0.401 4.573 4.170 0.003 0.000 0.292 144 I C 0.631 176.771 176.117 0.038 0.000 0.998 144 I CA 0.513 61.854 61.300 0.068 0.000 1.267 144 I CB 1.693 39.776 38.000 0.138 0.000 1.386 144 I HN 0.451 nan 8.210 nan 0.000 0.476 145 T N 7.501 122.054 114.554 -0.001 0.000 2.770 145 T HA 0.600 4.952 4.350 0.003 0.000 0.283 145 T C -0.238 174.425 174.700 -0.062 0.000 0.988 145 T CA -0.488 61.598 62.100 -0.023 0.000 0.957 145 T CB 0.536 69.380 68.868 -0.040 0.000 0.930 145 T HN 0.245 nan 8.240 nan 0.000 0.443 146 L N 3.592 124.805 121.223 -0.017 0.000 2.280 146 L HA 0.528 4.869 4.340 0.003 0.000 0.287 146 L C -0.182 176.660 176.870 -0.046 0.000 1.023 146 L CA -0.824 54.018 54.840 0.002 0.000 0.819 146 L CB 1.006 43.208 42.059 0.237 0.000 1.212 146 L HN 0.515 nan 8.230 nan 0.000 0.420 147 D N 3.148 123.395 120.400 -0.255 0.000 2.438 147 D HA 0.482 5.124 4.640 0.003 0.000 0.257 147 D C -0.198 176.065 176.300 -0.062 0.000 1.148 147 D CA -0.142 53.777 54.000 -0.135 0.000 0.902 147 D CB 1.496 42.199 40.800 -0.162 0.000 1.062 147 D HN 0.586 nan 8.370 nan 0.000 0.518 148 G N 1.948 110.821 108.800 0.123 0.000 2.448 148 G HA2 0.418 4.380 3.960 0.003 0.000 0.324 148 G HA3 0.418 4.380 3.960 0.003 0.000 0.324 148 G C -0.515 174.435 174.900 0.083 0.000 1.203 148 G CA -0.869 44.350 45.100 0.198 0.000 0.954 148 G HN 0.265 nan 8.290 nan 0.000 0.480 149 K N 0.841 121.289 120.400 0.079 0.000 2.447 149 K HA 0.098 4.420 4.320 0.003 0.000 0.281 149 K C -0.420 176.203 176.600 0.038 0.000 1.031 149 K CA -0.436 55.887 56.287 0.060 0.000 1.019 149 K CB -0.022 32.505 32.500 0.044 0.000 0.918 149 K HN 0.416 nan 8.250 nan 0.000 0.476 150 Y N 5.606 125.857 120.300 -0.081 0.000 2.569 150 Y HA 0.195 4.747 4.550 0.002 0.000 0.332 150 Y C -0.846 175.043 175.900 -0.018 0.000 1.120 150 Y CA -0.069 57.958 58.100 -0.121 0.000 1.416 150 Y CB 0.180 38.601 38.460 -0.066 0.000 1.210 150 Y HN 0.469 nan 8.280 nan 0.000 0.528 151 L N 10.248 131.098 121.223 -0.622 0.000 2.318 151 L HA 0.423 4.765 4.340 0.003 0.000 0.277 151 L C -2.348 174.046 176.870 -0.792 0.000 1.008 151 L CA -2.151 52.365 54.840 -0.540 0.000 0.846 151 L CB 1.545 43.462 42.059 -0.235 0.000 1.220 151 L HN 0.543 nan 8.230 nan 0.000 0.423 152 P HA 0.131 nan 4.420 nan 0.000 0.279 152 P C -0.390 176.827 177.300 -0.139 0.000 1.239 152 P CA -0.312 62.528 63.100 -0.434 0.000 0.789 152 P CB 1.003 32.606 31.700 -0.161 0.000 0.933 153 T N 3.786 118.327 114.554 -0.020 0.000 2.752 153 T HA 0.169 4.521 4.350 0.003 0.000 0.295 153 T C 0.208 174.938 174.700 0.050 0.000 0.923 153 T CA 0.124 62.240 62.100 0.027 0.000 1.112 153 T CB -0.199 68.702 68.868 0.055 0.000 0.884 153 T HN 0.248 nan 8.240 nan 0.000 0.525 154 K N 4.258 124.692 120.400 0.058 0.000 2.323 154 K HA 0.454 4.776 4.320 0.003 0.000 0.259 154 K C -2.310 174.371 176.600 0.136 0.000 0.947 154 K CA -1.792 54.541 56.287 0.076 0.000 0.819 154 K CB 1.217 33.751 32.500 0.056 0.000 1.109 154 K HN 0.337 nan 8.250 nan 0.000 0.429 155 P HA -0.014 nan 4.420 nan 0.000 0.267 155 P C -0.898 176.530 177.300 0.213 0.000 1.201 155 P CA -0.005 63.160 63.100 0.108 0.000 0.775 155 P CB 0.270 31.973 31.700 0.005 0.000 0.854 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.528 4.527 0.002 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574