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 2iuo_1_I DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IGAINFKLDV 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 4.199 124.774 120.570 0.007 0.000 2.813 2 I HA 0.194 4.366 4.170 0.004 0.000 0.287 2 I C -0.674 175.448 176.117 0.007 0.000 1.196 2 I CA 0.544 61.850 61.300 0.009 0.000 1.421 2 I CB 0.328 38.334 38.000 0.009 0.000 1.365 2 I HN 0.621 nan 8.210 nan 0.000 0.591 3 Q N 5.803 125.608 119.800 0.008 0.000 2.359 3 Q HA 0.469 4.812 4.340 0.004 0.000 0.274 3 Q C -1.141 174.862 176.000 0.006 0.000 1.074 3 Q CA -0.727 55.080 55.803 0.006 0.000 0.810 3 Q CB 2.185 30.927 28.738 0.006 0.000 1.342 3 Q HN 0.749 nan 8.270 nan 0.000 0.427 4 S N 0.827 116.528 115.700 0.003 0.000 2.599 4 S HA 0.659 5.132 4.470 0.004 0.000 0.287 4 S C -0.479 174.120 174.600 -0.002 0.000 1.105 4 S CA -0.873 57.328 58.200 0.001 0.000 0.899 4 S CB 2.338 65.539 63.200 0.001 0.000 1.100 4 S HN 0.351 nan 8.310 nan 0.000 0.482 5 Q N 0.750 120.547 119.800 -0.004 0.000 2.205 5 Q HA 0.512 4.855 4.340 0.004 0.000 0.249 5 Q C 0.606 176.602 176.000 -0.007 0.000 0.948 5 Q CA -0.495 55.304 55.803 -0.006 0.000 0.895 5 Q CB 1.668 30.401 28.738 -0.008 0.000 1.249 5 Q HN 0.931 nan 8.270 nan 0.000 0.458 6 I N -2.465 118.101 120.570 -0.007 0.000 4.557 6 I HA 0.347 4.520 4.170 0.004 0.000 0.333 6 I C -0.035 176.076 176.117 -0.008 0.000 1.332 6 I CA -0.260 61.035 61.300 -0.008 0.000 1.240 6 I CB 0.748 38.744 38.000 -0.006 0.000 1.312 6 I HN 0.272 nan 8.210 nan 0.000 0.457 7 N N 2.254 120.949 118.700 -0.008 0.000 2.491 7 N HA 0.281 5.023 4.740 0.004 0.000 0.274 7 N C 0.940 176.444 175.510 -0.010 0.000 1.023 7 N CA -0.802 52.243 53.050 -0.009 0.000 0.902 7 N CB 1.416 39.899 38.487 -0.007 0.000 1.267 7 N HN 0.290 nan 8.380 nan 0.000 0.503 8 R N 2.813 123.305 120.500 -0.012 0.000 2.200 8 R HA -0.076 4.267 4.340 0.004 0.000 0.234 8 R C 0.209 176.501 176.300 -0.013 0.000 1.127 8 R CA 1.043 57.134 56.100 -0.015 0.000 0.989 8 R CB -0.343 29.946 30.300 -0.018 0.000 0.869 8 R HN 0.389 nan 8.270 nan 0.000 0.459 9 N N 1.125 119.819 118.700 -0.010 0.000 2.381 9 N HA -0.080 4.662 4.740 0.004 0.000 0.182 9 N C 1.653 177.159 175.510 -0.007 0.000 1.025 9 N CA 0.955 54.000 53.050 -0.008 0.000 0.888 9 N CB -0.068 38.415 38.487 -0.006 0.000 0.965 9 N HN 0.252 nan 8.380 nan 0.000 0.438 10 I N 1.295 121.860 120.570 -0.007 0.000 2.142 10 I HA -0.178 3.994 4.170 0.004 0.000 0.240 10 I C 2.172 178.286 176.117 -0.006 0.000 1.078 10 I CA 1.125 62.422 61.300 -0.006 0.000 1.343 10 I CB -0.748 37.249 38.000 -0.005 0.000 1.046 10 I HN 0.085 nan 8.210 nan 0.000 0.405 11 R N 0.608 121.102 120.500 -0.010 0.000 2.115 11 R HA -0.016 4.327 4.340 0.004 0.000 0.230 11 R C 2.297 178.590 176.300 -0.011 0.000 1.111 11 R CA 0.808 56.901 56.100 -0.012 0.000 0.976 11 R CB -0.669 29.620 30.300 -0.019 0.000 0.870 11 R HN 0.409 nan 8.270 nan 0.000 0.445 12 L N 0.569 121.785 121.223 -0.011 0.000 2.056 12 L HA -0.160 4.182 4.340 0.004 0.000 0.207 12 L C 1.826 178.695 176.870 -0.002 0.000 1.078 12 L CA 1.140 55.975 54.840 -0.008 0.000 0.749 12 L CB -0.499 41.554 42.059 -0.010 0.000 0.901 12 L HN 0.032 nan 8.230 nan 0.000 0.433 13 D N 0.288 120.687 120.400 -0.002 0.000 2.123 13 D HA -0.198 4.444 4.640 0.004 0.000 0.196 13 D C 2.069 178.371 176.300 0.003 0.000 0.992 13 D CA 1.146 55.147 54.000 0.000 0.000 0.833 13 D CB -0.179 40.621 40.800 -0.001 0.000 0.954 13 D HN 0.124 nan 8.370 nan 0.000 0.455 14 L N 0.944 122.168 121.223 0.001 0.000 2.046 14 L HA -0.087 4.255 4.340 0.004 0.000 0.208 14 L C 2.116 178.991 176.870 0.009 0.000 1.077 14 L CA 1.856 56.698 54.840 0.004 0.000 0.747 14 L CB -0.887 41.173 42.059 0.002 0.000 0.896 14 L HN -0.017 nan 8.230 nan 0.000 0.432 15 A N -0.639 122.187 122.820 0.009 0.000 1.908 15 A HA -0.249 4.073 4.320 0.004 0.000 0.218 15 A C 2.003 179.603 177.584 0.027 0.000 1.181 15 A CA 2.048 54.097 52.037 0.019 0.000 0.627 15 A CB -0.893 18.114 19.000 0.011 0.000 0.818 15 A HN 0.579 nan 8.150 nan 0.000 0.445 16 D N 0.036 120.447 120.400 0.018 0.000 2.117 16 D HA -0.046 4.596 4.640 0.004 0.000 0.198 16 D C 2.277 178.586 176.300 0.015 0.000 0.982 16 D CA 1.477 55.488 54.000 0.019 0.000 0.828 16 D CB -0.542 40.265 40.800 0.013 0.000 0.967 16 D HN 0.435 nan 8.370 nan 0.000 0.464 17 A N 1.163 123.989 122.820 0.011 0.000 1.883 17 A HA -0.176 4.147 4.320 0.004 0.000 0.217 17 A C 2.409 179.996 177.584 0.007 0.000 1.186 17 A CA 1.052 53.093 52.037 0.007 0.000 0.624 17 A CB -0.868 18.135 19.000 0.005 0.000 0.822 17 A HN 0.186 nan 8.150 nan 0.000 0.444 18 I N -0.248 120.329 120.570 0.013 0.000 2.194 18 I HA -0.301 3.871 4.170 0.004 0.000 0.246 18 I C 2.389 178.511 176.117 0.009 0.000 1.093 18 I CA 1.297 62.606 61.300 0.015 0.000 1.355 18 I CB -0.319 37.702 38.000 0.035 0.000 1.046 18 I HN 0.327 nan 8.210 nan 0.000 0.413 19 L N -0.426 120.811 121.223 0.024 0.000 2.083 19 L HA -0.223 4.120 4.340 0.004 0.000 0.209 19 L C 2.547 179.412 176.870 -0.009 0.000 1.083 19 L CA 0.893 55.744 54.840 0.018 0.000 0.752 19 L CB -0.508 41.582 42.059 0.051 0.000 0.899 19 L HN 0.292 nan 8.230 nan 0.000 0.433 20 L N -0.600 120.621 121.223 -0.003 0.000 2.027 20 L HA -0.192 4.151 4.340 0.004 0.000 0.206 20 L C 2.784 179.643 176.870 -0.019 0.000 1.074 20 L CA 1.890 56.725 54.840 -0.009 0.000 0.745 20 L CB -0.655 41.402 42.059 -0.004 0.000 0.898 20 L HN 0.148 nan 8.230 nan 0.000 0.433 21 S N -0.523 115.167 115.700 -0.018 0.000 2.359 21 S HA -0.348 4.124 4.470 0.004 0.000 0.222 21 S C 2.239 176.814 174.600 -0.042 0.000 1.038 21 S CA 2.109 60.294 58.200 -0.024 0.000 1.051 21 S CB -0.462 62.727 63.200 -0.017 0.000 0.944 21 S HN 0.519 nan 8.310 nan 0.000 0.433 22 K N 0.464 120.828 120.400 -0.061 0.000 2.089 22 K HA -0.162 4.160 4.320 0.004 0.000 0.210 22 K C 2.134 178.674 176.600 -0.101 0.000 1.048 22 K CA 1.504 57.727 56.287 -0.107 0.000 0.926 22 K CB -0.570 31.824 32.500 -0.178 0.000 0.714 22 K HN 0.431 nan 8.250 nan 0.000 0.448 23 A N 1.207 123.981 122.820 -0.075 0.000 1.873 23 A HA -0.149 4.173 4.320 0.004 0.000 0.215 23 A C 1.932 179.490 177.584 -0.043 0.000 1.186 23 A CA 1.625 53.627 52.037 -0.058 0.000 0.616 23 A CB -0.366 18.612 19.000 -0.036 0.000 0.823 23 A HN 0.322 nan 8.150 nan 0.000 0.442 24 K N -0.108 120.271 120.400 -0.035 0.000 2.063 24 K HA -0.145 4.178 4.320 0.004 0.000 0.208 24 K C 1.599 178.182 176.600 -0.029 0.000 1.048 24 K CA 1.737 58.008 56.287 -0.027 0.000 0.928 24 K CB -0.152 32.335 32.500 -0.021 0.000 0.713 24 K HN 0.421 nan 8.250 nan 0.000 0.442 25 K N 0.609 120.986 120.400 -0.038 0.000 2.444 25 K HA -0.047 4.275 4.320 0.004 0.000 0.193 25 K C -0.187 176.386 176.600 -0.046 0.000 1.024 25 K CA 0.242 56.506 56.287 -0.038 0.000 1.077 25 K CB 0.157 32.633 32.500 -0.040 0.000 0.833 25 K HN 0.056 nan 8.250 nan 0.000 0.517 26 D N 1.395 121.764 120.400 -0.053 0.000 2.697 26 D HA -0.175 4.467 4.640 0.004 0.000 0.235 26 D C -1.050 175.209 176.300 -0.069 0.000 1.167 26 D CA 0.624 54.591 54.000 -0.056 0.000 0.656 26 D CB -1.028 39.750 40.800 -0.036 0.000 1.025 26 D HN 0.159 nan 8.370 nan 0.000 0.419 27 L N -0.243 120.918 121.223 -0.102 0.000 2.358 27 L HA 0.603 4.945 4.340 0.004 0.000 0.268 27 L C 1.104 177.859 176.870 -0.191 0.000 1.032 27 L CA -0.772 53.995 54.840 -0.120 0.000 0.805 27 L CB 1.698 43.685 42.059 -0.120 0.000 1.253 27 L HN 0.189 nan 8.230 nan 0.000 0.452 28 S N -0.845 114.760 115.700 -0.159 0.000 2.681 28 S HA 0.476 4.948 4.470 0.004 0.000 0.299 28 S C 0.612 175.094 174.600 -0.197 0.000 1.113 28 S CA -0.679 57.418 58.200 -0.172 0.000 1.013 28 S CB 0.983 64.163 63.200 -0.034 0.000 1.076 28 S HN 0.449 nan 8.310 nan 0.000 0.534 29 F N 0.762 120.717 119.950 0.008 0.000 2.186 29 F HA 0.024 4.554 4.527 0.004 0.000 0.299 29 F C 2.854 178.662 175.800 0.013 0.000 1.090 29 F CA 1.212 59.217 58.000 0.008 0.000 1.307 29 F CB -0.656 38.348 39.000 0.006 0.000 1.019 29 F HN 0.783 nan 8.300 nan 0.000 0.489 30 A N 0.746 123.673 122.820 0.178 0.000 1.883 30 A HA -0.267 4.055 4.320 0.004 0.000 0.217 30 A C 2.176 179.802 177.584 0.070 0.000 1.186 30 A CA 2.101 54.201 52.037 0.106 0.000 0.624 30 A CB -0.919 18.127 19.000 0.077 0.000 0.822 30 A HN 0.575 nan 8.150 nan 0.000 0.444 31 E N -0.277 119.948 120.200 0.041 0.000 2.158 31 E HA -0.092 4.261 4.350 0.004 0.000 0.191 31 E C 1.871 178.486 176.600 0.025 0.000 0.982 31 E CA 1.075 57.488 56.400 0.021 0.000 0.823 31 E CB -0.437 29.262 29.700 -0.001 0.000 0.766 31 E HN 0.622 nan 8.360 nan 0.000 0.468 32 I N 1.911 122.499 120.570 0.030 0.000 2.286 32 I HA -0.213 3.960 4.170 0.004 0.000 0.248 32 I C 2.648 178.804 176.117 0.067 0.000 1.115 32 I CA 1.261 62.585 61.300 0.041 0.000 1.392 32 I CB -0.237 37.791 38.000 0.048 0.000 1.065 32 I HN 0.205 nan 8.210 nan 0.000 0.418 33 A N -0.698 122.175 122.820 0.089 0.000 2.067 33 A HA -0.136 4.187 4.320 0.004 0.000 0.217 33 A C 1.187 178.809 177.584 0.063 0.000 1.156 33 A CA 0.321 52.411 52.037 0.088 0.000 0.683 33 A CB -0.468 18.594 19.000 0.103 0.000 0.808 33 A HN 0.388 nan 8.150 nan 0.000 0.455 34 D N -0.240 120.190 120.400 0.051 0.000 2.487 34 D HA 0.242 4.884 4.640 0.004 0.000 0.243 34 D C 1.233 177.551 176.300 0.031 0.000 1.154 34 D CA 1.571 55.593 54.000 0.036 0.000 0.876 34 D CB 0.267 41.084 40.800 0.028 0.000 1.161 34 D HN 0.533 nan 8.370 nan 0.000 0.478 35 G N 2.824 111.640 108.800 0.027 0.000 2.175 35 G HA2 -0.328 3.635 3.960 0.004 0.000 0.244 35 G HA3 -0.328 3.635 3.960 0.004 0.000 0.244 35 G C 1.008 175.922 174.900 0.025 0.000 0.982 35 G CA 0.825 45.938 45.100 0.022 0.000 0.641 35 G HN 0.646 nan 8.290 nan 0.000 0.527 36 T N -1.700 112.874 114.554 0.034 0.000 3.067 36 T HA 0.401 4.753 4.350 0.004 0.000 0.257 36 T C 2.496 177.213 174.700 0.028 0.000 1.105 36 T CA 1.582 63.706 62.100 0.040 0.000 1.104 36 T CB 0.115 69.022 68.868 0.065 0.000 0.925 36 T HN 2.169 nan 8.240 nan 0.000 0.498 37 G N 1.311 110.123 108.800 0.020 0.000 2.168 37 G HA2 -0.212 3.751 3.960 0.004 0.000 0.257 37 G HA3 -0.212 3.751 3.960 0.004 0.000 0.257 37 G C -0.132 174.765 174.900 -0.004 0.000 0.997 37 G CA 0.508 45.611 45.100 0.004 0.000 0.708 37 G HN 0.649 nan 8.290 nan 0.000 0.520 38 L N -0.455 120.781 121.223 0.022 0.000 2.341 38 L HA 0.816 5.158 4.340 0.004 0.000 0.267 38 L C 0.877 177.787 176.870 0.067 0.000 1.009 38 L CA -0.914 53.941 54.840 0.024 0.000 0.819 38 L CB 1.935 44.042 42.059 0.080 0.000 1.323 38 L HN 0.244 nan 8.230 nan 0.000 0.425 39 A N 0.889 123.748 122.820 0.064 0.000 2.498 39 A HA 0.048 4.371 4.320 0.004 0.000 0.239 39 A C 1.146 178.798 177.584 0.114 0.000 1.068 39 A CA 0.062 52.144 52.037 0.074 0.000 0.766 39 A CB 0.219 19.257 19.000 0.064 0.000 1.003 39 A HN 0.976 nan 8.150 nan 0.000 0.497 40 E N 1.536 121.783 120.200 0.078 0.000 2.086 40 E HA -0.284 4.068 4.350 0.004 0.000 0.200 40 E C 2.190 178.814 176.600 0.040 0.000 1.012 40 E CA 1.760 58.203 56.400 0.072 0.000 0.812 40 E CB -0.156 29.579 29.700 0.058 0.000 0.743 40 E HN 0.843 nan 8.360 nan 0.000 0.453 41 A N 0.305 123.143 122.820 0.031 0.000 1.933 41 A HA -0.193 4.129 4.320 0.004 0.000 0.218 41 A C 1.954 179.551 177.584 0.023 0.000 1.175 41 A CA 1.289 53.323 52.037 -0.005 0.000 0.628 41 A CB -0.754 18.249 19.000 0.004 0.000 0.814 41 A HN 0.438 nan 8.150 nan 0.000 0.444 42 F N 0.502 120.436 119.950 -0.025 0.000 2.084 42 F HA -0.128 4.402 4.527 0.005 0.000 0.296 42 F C 2.268 178.061 175.800 -0.012 0.000 1.111 42 F CA 2.012 60.004 58.000 -0.013 0.000 1.224 42 F CB -0.193 38.806 39.000 -0.003 0.000 0.991 42 F HN 0.027 nan 8.300 nan 0.000 0.471 43 V N -0.318 119.671 119.914 0.124 0.000 2.358 43 V HA -0.286 3.836 4.120 0.004 0.000 0.246 43 V C 2.285 178.347 176.094 -0.053 0.000 1.047 43 V CA 2.290 64.622 62.300 0.053 0.000 1.035 43 V CB -1.148 30.756 31.823 0.134 0.000 0.658 43 V HN 0.415 nan 8.190 nan 0.000 0.452 44 T N 0.690 115.200 114.554 -0.072 0.000 2.652 44 T HA -0.211 4.142 4.350 0.004 0.000 0.267 44 T C 2.110 176.677 174.700 -0.222 0.000 1.039 44 T CA 1.805 63.792 62.100 -0.188 0.000 1.153 44 T CB -0.519 68.101 68.868 -0.413 0.000 0.863 44 T HN 0.575 nan 8.240 nan 0.000 0.428 45 A N 1.462 124.136 122.820 -0.244 0.000 1.948 45 A HA 0.038 4.360 4.320 0.004 0.000 0.220 45 A C 2.628 180.059 177.584 -0.255 0.000 1.177 45 A CA 2.058 53.946 52.037 -0.248 0.000 0.636 45 A CB -1.141 17.700 19.000 -0.266 0.000 0.815 45 A HN 0.534 nan 8.150 nan 0.000 0.449 46 A N -0.122 122.505 122.820 -0.321 0.000 1.858 46 A HA -0.076 4.247 4.320 0.004 0.000 0.216 46 A C 2.146 179.662 177.584 -0.114 0.000 1.190 46 A CA 1.527 53.415 52.037 -0.249 0.000 0.617 46 A CB -0.712 18.135 19.000 -0.256 0.000 0.827 46 A HN 0.485 nan 8.150 nan 0.000 0.443 47 L N -0.684 120.502 121.223 -0.062 0.000 2.127 47 L HA -0.158 4.184 4.340 0.004 0.000 0.211 47 L C 1.862 178.728 176.870 -0.006 0.000 1.089 47 L CA 0.922 55.766 54.840 0.006 0.000 0.757 47 L CB -0.472 41.644 42.059 0.095 0.000 0.899 47 L HN 0.364 nan 8.230 nan 0.000 0.434 48 L N -0.464 120.729 121.223 -0.049 0.000 2.611 48 L HA 0.177 4.520 4.340 0.004 0.000 0.229 48 L C 1.333 178.167 176.870 -0.060 0.000 1.137 48 L CA 0.442 55.252 54.840 -0.050 0.000 0.901 48 L CB -0.309 41.697 42.059 -0.089 0.000 1.098 48 L HN 0.479 nan 8.230 nan 0.000 0.456 49 G N -0.093 108.667 108.800 -0.067 0.000 2.141 49 G HA2 -0.240 3.722 3.960 0.004 0.000 0.242 49 G HA3 -0.240 3.722 3.960 0.004 0.000 0.242 49 G C 0.726 175.579 174.900 -0.078 0.000 0.982 49 G CA 0.021 45.085 45.100 -0.061 0.000 0.662 49 G HN 0.371 nan 8.290 nan 0.000 0.527 50 Q N -0.811 118.922 119.800 -0.112 0.000 2.217 50 Q HA 0.261 4.604 4.340 0.004 0.000 0.217 50 Q C 0.763 176.673 176.000 -0.151 0.000 0.844 50 Q CA 0.664 56.397 55.803 -0.117 0.000 0.957 50 Q CB 0.860 29.527 28.738 -0.118 0.000 1.127 50 Q HN 0.656 nan 8.270 nan 0.000 0.503 51 Q N -0.552 119.122 119.800 -0.210 0.000 2.511 51 Q HA 0.710 5.052 4.340 0.004 0.000 0.289 51 Q C -1.338 174.555 176.000 -0.178 0.000 1.021 51 Q CA -0.649 54.993 55.803 -0.268 0.000 0.785 51 Q CB 2.015 30.309 28.738 -0.740 0.000 1.472 51 Q HN 0.055 nan 8.270 nan 0.000 0.411 52 A N 1.323 124.108 122.820 -0.057 0.000 2.305 52 A HA 0.730 5.052 4.320 0.004 0.000 0.322 52 A C -0.611 177.039 177.584 0.111 0.000 1.187 52 A CA -0.491 51.560 52.037 0.024 0.000 0.825 52 A CB 0.461 19.499 19.000 0.062 0.000 1.164 52 A HN 0.554 nan 8.150 nan 0.000 0.498 53 L N 3.144 124.420 121.223 0.087 0.000 2.334 53 L HA 0.379 4.721 4.340 0.004 0.000 0.277 53 L C -2.032 174.908 176.870 0.117 0.000 1.075 53 L CA -1.956 52.975 54.840 0.153 0.000 0.804 53 L CB 1.447 43.566 42.059 0.100 0.000 1.174 53 L HN 0.471 nan 8.230 nan 0.000 0.438 54 P HA 0.043 nan 4.420 nan 0.000 0.270 54 P C 0.107 177.438 177.300 0.052 0.000 1.223 54 P CA -0.207 62.933 63.100 0.067 0.000 0.785 54 P CB 0.759 32.488 31.700 0.048 0.000 0.923 55 A N 1.754 124.596 122.820 0.036 0.000 1.908 55 A HA -0.237 4.085 4.320 0.004 0.000 0.218 55 A C 1.726 179.327 177.584 0.028 0.000 1.181 55 A CA 2.085 54.139 52.037 0.029 0.000 0.627 55 A CB -1.319 17.694 19.000 0.021 0.000 0.818 55 A HN 0.489 nan 8.150 nan 0.000 0.445 56 D N -0.183 120.233 120.400 0.026 0.000 2.117 56 D HA -0.008 4.634 4.640 0.004 0.000 0.198 56 D C 2.274 178.593 176.300 0.030 0.000 0.982 56 D CA 1.535 55.549 54.000 0.024 0.000 0.828 56 D CB -0.453 40.358 40.800 0.018 0.000 0.967 56 D HN 0.415 nan 8.370 nan 0.000 0.464 57 A N 0.952 123.797 122.820 0.042 0.000 1.902 57 A HA -0.049 4.273 4.320 0.004 0.000 0.217 57 A C 2.300 179.915 177.584 0.051 0.000 1.181 57 A CA 2.220 54.289 52.037 0.054 0.000 0.623 57 A CB -0.786 18.263 19.000 0.082 0.000 0.818 57 A HN 0.227 nan 8.150 nan 0.000 0.443 58 A N -0.217 122.632 122.820 0.048 0.000 1.908 58 A HA -0.191 4.131 4.320 0.004 0.000 0.218 58 A C 2.268 179.869 177.584 0.029 0.000 1.181 58 A CA 1.624 53.684 52.037 0.038 0.000 0.627 58 A CB -0.462 18.558 19.000 0.034 0.000 0.818 58 A HN 0.558 nan 8.150 nan 0.000 0.445 59 R N -0.831 119.685 120.500 0.025 0.000 2.090 59 R HA 0.049 4.392 4.340 0.004 0.000 0.228 59 R C 2.103 178.414 176.300 0.019 0.000 1.110 59 R CA 1.142 57.253 56.100 0.019 0.000 0.973 59 R CB -0.450 29.860 30.300 0.016 0.000 0.869 59 R HN 0.496 nan 8.270 nan 0.000 0.440 60 L N 0.646 121.883 121.223 0.023 0.000 2.017 60 L HA -0.178 4.165 4.340 0.004 0.000 0.208 60 L C 2.544 179.428 176.870 0.023 0.000 1.073 60 L CA 1.351 56.204 54.840 0.022 0.000 0.745 60 L CB -0.531 41.544 42.059 0.026 0.000 0.894 60 L HN 0.154 nan 8.230 nan 0.000 0.432 61 V N -3.202 116.730 119.914 0.029 0.000 2.548 61 V HA -0.021 4.102 4.120 0.004 0.000 0.249 61 V C 2.316 178.421 176.094 0.020 0.000 1.055 61 V CA 1.561 63.879 62.300 0.029 0.000 1.065 61 V CB -1.554 30.295 31.823 0.042 0.000 0.681 61 V HN 0.395 nan 8.190 nan 0.000 0.462 62 G N 0.175 108.986 108.800 0.019 0.000 2.422 62 G HA2 -0.144 3.818 3.960 0.004 0.000 0.218 62 G HA3 -0.144 3.818 3.960 0.004 0.000 0.218 62 G C 1.714 176.619 174.900 0.008 0.000 1.146 62 G CA 1.273 46.381 45.100 0.013 0.000 0.769 62 G HN 0.860 nan 8.290 nan 0.000 0.547 63 A N 0.960 123.785 122.820 0.009 0.000 1.877 63 A HA -0.004 4.319 4.320 0.004 0.000 0.216 63 A C 2.295 179.881 177.584 0.002 0.000 1.186 63 A CA 1.976 54.016 52.037 0.006 0.000 0.620 63 A CB -0.398 18.606 19.000 0.007 0.000 0.822 63 A HN 0.362 nan 8.150 nan 0.000 0.443 64 K N -0.795 119.607 120.400 0.003 0.000 2.152 64 K HA -0.008 4.314 4.320 0.004 0.000 0.206 64 K C 1.193 177.787 176.600 -0.010 0.000 1.048 64 K CA 1.272 57.557 56.287 -0.003 0.000 0.933 64 K CB -0.220 32.279 32.500 -0.001 0.000 0.721 64 K HN 0.447 nan 8.250 nan 0.000 0.447 65 L N 0.320 121.539 121.223 -0.006 0.000 2.728 65 L HA 0.084 4.426 4.340 0.004 0.000 0.238 65 L C -0.581 176.285 176.870 -0.007 0.000 1.143 65 L CA -0.223 54.610 54.840 -0.011 0.000 0.937 65 L CB 0.305 42.361 42.059 -0.007 0.000 1.225 65 L HN 0.110 nan 8.230 nan 0.000 0.507 66 D N 1.515 121.913 120.400 -0.004 0.000 2.697 66 D HA -0.173 4.470 4.640 0.004 0.000 0.238 66 D C -0.191 176.108 176.300 -0.001 0.000 1.152 66 D CA 0.909 54.907 54.000 -0.002 0.000 0.666 66 D CB -0.897 39.901 40.800 -0.005 0.000 1.037 66 D HN 0.200 nan 8.370 nan 0.000 0.423 67 L N 0.652 121.876 121.223 0.002 0.000 2.395 67 L HA 0.244 4.586 4.340 0.004 0.000 0.269 67 L C 1.371 178.243 176.870 0.004 0.000 1.133 67 L CA -0.865 53.977 54.840 0.003 0.000 0.812 67 L CB 0.645 42.708 42.059 0.006 0.000 1.125 67 L HN 0.051 nan 8.230 nan 0.000 0.452 68 D N 0.792 121.194 120.400 0.003 0.000 2.393 68 D HA -0.009 4.633 4.640 0.004 0.000 0.246 68 D C 0.651 176.953 176.300 0.004 0.000 1.275 68 D CA -0.338 53.664 54.000 0.003 0.000 0.979 68 D CB 0.680 41.481 40.800 0.002 0.000 1.101 68 D HN 0.353 nan 8.370 nan 0.000 0.505 69 E N -0.490 119.713 120.200 0.004 0.000 2.107 69 E HA -0.113 4.239 4.350 0.004 0.000 0.191 69 E C 1.406 178.009 176.600 0.005 0.000 0.982 69 E CA 0.857 57.260 56.400 0.005 0.000 0.809 69 E CB -0.288 29.414 29.700 0.004 0.000 0.756 69 E HN 0.492 nan 8.360 nan 0.000 0.459 70 D N 0.402 120.804 120.400 0.004 0.000 2.144 70 D HA -0.063 4.579 4.640 0.004 0.000 0.199 70 D C 1.988 178.291 176.300 0.004 0.000 0.984 70 D CA 0.825 54.827 54.000 0.004 0.000 0.834 70 D CB -0.106 40.695 40.800 0.002 0.000 0.955 70 D HN -0.031 nan 8.370 nan 0.000 0.465 71 S N 0.036 115.738 115.700 0.004 0.000 2.356 71 S HA -0.081 4.391 4.470 0.004 0.000 0.223 71 S C 2.152 176.756 174.600 0.007 0.000 1.032 71 S CA 0.484 58.687 58.200 0.005 0.000 1.005 71 S CB -0.115 63.088 63.200 0.005 0.000 0.867 71 S HN 0.265 nan 8.310 nan 0.000 0.449 72 I N 0.969 121.544 120.570 0.008 0.000 2.286 72 I HA -0.170 4.003 4.170 0.004 0.000 0.248 72 I C 2.216 178.340 176.117 0.012 0.000 1.115 72 I CA 0.734 62.040 61.300 0.011 0.000 1.392 72 I CB -0.204 37.803 38.000 0.011 0.000 1.065 72 I HN 0.230 nan 8.210 nan 0.000 0.418 73 L N 0.340 121.568 121.223 0.009 0.000 2.109 73 L HA -0.130 4.212 4.340 0.004 0.000 0.207 73 L C 2.225 179.100 176.870 0.008 0.000 1.086 73 L CA 1.707 56.552 54.840 0.009 0.000 0.760 73 L CB -0.349 41.714 42.059 0.007 0.000 0.910 73 L HN 0.121 nan 8.230 nan 0.000 0.437 74 L N -1.157 120.069 121.223 0.006 0.000 2.083 74 L HA -0.225 4.117 4.340 0.004 0.000 0.209 74 L C 2.448 179.320 176.870 0.002 0.000 1.083 74 L CA 1.149 55.990 54.840 0.003 0.000 0.752 74 L CB -0.435 41.624 42.059 0.001 0.000 0.899 74 L HN 0.304 nan 8.230 nan 0.000 0.433 75 L N -0.773 120.452 121.223 0.004 0.000 2.265 75 L HA -0.240 4.103 4.340 0.004 0.000 0.215 75 L C 2.279 179.155 176.870 0.010 0.000 1.117 75 L CA 1.134 55.976 54.840 0.003 0.000 0.782 75 L CB -0.281 41.784 42.059 0.009 0.000 0.914 75 L HN 0.378 nan 8.230 nan 0.000 0.441 76 Q N -1.121 118.689 119.800 0.016 0.000 2.425 76 Q HA 0.115 4.457 4.340 0.004 0.000 0.204 76 Q C 0.456 176.469 176.000 0.021 0.000 0.933 76 Q CA 0.038 55.856 55.803 0.025 0.000 0.939 76 Q CB 0.280 29.033 28.738 0.025 0.000 1.044 76 Q HN 0.461 nan 8.270 nan 0.000 0.513 77 M N 0.945 120.552 119.600 0.011 0.000 2.242 77 M HA 0.173 4.655 4.480 0.004 0.000 0.344 77 M C -0.042 176.262 176.300 0.006 0.000 1.140 77 M CA -0.135 55.169 55.300 0.008 0.000 1.160 77 M CB 0.819 33.421 32.600 0.002 0.000 1.491 77 M HN 0.049 nan 8.290 nan 0.000 0.459 78 I N 5.080 125.655 120.570 0.008 0.000 2.517 78 I HA 0.096 4.268 4.170 0.004 0.000 0.285 78 I C -1.798 174.316 176.117 -0.005 0.000 1.106 78 I CA -1.534 59.770 61.300 0.007 0.000 1.402 78 I CB 0.218 38.224 38.000 0.011 0.000 1.399 78 I HN 0.337 nan 8.210 nan 0.000 0.535 79 P HA 0.080 nan 4.420 nan 0.000 0.278 79 P C -0.882 176.406 177.300 -0.020 0.000 1.266 79 P CA -0.588 62.499 63.100 -0.022 0.000 0.807 79 P CB 1.179 32.857 31.700 -0.037 0.000 1.094 80 L N 2.553 123.764 121.223 -0.021 0.000 2.302 80 L HA 0.257 4.600 4.340 0.004 0.000 0.285 80 L C 0.446 177.300 176.870 -0.027 0.000 1.090 80 L CA -0.263 54.565 54.840 -0.020 0.000 0.866 80 L CB -0.924 41.126 42.059 -0.016 0.000 1.244 80 L HN 0.392 nan 8.230 nan 0.000 0.435 81 R N 3.070 123.551 120.500 -0.031 0.000 2.582 81 R HA 0.607 4.949 4.340 0.004 0.000 0.271 81 R C 0.083 176.360 176.300 -0.038 0.000 1.078 81 R CA 0.096 56.172 56.100 -0.040 0.000 1.127 81 R CB 0.868 31.140 30.300 -0.045 0.000 1.038 81 R HN 0.843 nan 8.270 nan 0.000 0.500 82 G N 0.367 109.141 108.800 -0.042 0.000 2.486 82 G HA2 -0.094 3.869 3.960 0.004 0.000 0.220 82 G HA3 -0.094 3.869 3.960 0.004 0.000 0.220 82 G C 0.112 174.990 174.900 -0.036 0.000 1.313 82 G CA -0.452 44.625 45.100 -0.037 0.000 1.187 82 G HN 0.838 nan 8.290 nan 0.000 0.599 83 C N 1.316 120.592 119.300 -0.040 0.000 2.735 83 C HA 0.585 5.048 4.460 0.004 0.000 0.271 83 C C 1.277 176.250 174.990 -0.028 0.000 1.281 83 C CA -0.455 58.540 59.018 -0.038 0.000 1.719 83 C CB -1.151 26.558 27.740 -0.051 0.000 2.024 83 C HN 0.599 nan 8.230 nan 0.000 0.566 84 I N 2.955 123.509 120.570 -0.026 0.000 2.416 84 I HA 0.154 4.327 4.170 0.004 0.000 0.288 84 I C 1.363 177.468 176.117 -0.021 0.000 1.051 84 I CA 0.320 61.607 61.300 -0.021 0.000 1.375 84 I CB 0.747 38.732 38.000 -0.025 0.000 1.407 84 I HN 0.200 nan 8.210 nan 0.000 0.516 85 D N 4.028 124.418 120.400 -0.017 0.000 2.092 85 D HA -0.240 4.403 4.640 0.004 0.000 0.193 85 D C 0.618 176.907 176.300 -0.019 0.000 0.994 85 D CA 1.689 55.680 54.000 -0.015 0.000 0.828 85 D CB 0.258 41.051 40.800 -0.011 0.000 0.963 85 D HN 0.597 nan 8.370 nan 0.000 0.450 86 D N -1.672 118.713 120.400 -0.025 0.000 2.846 86 D HA 0.227 4.870 4.640 0.004 0.000 0.279 86 D C 0.048 176.323 176.300 -0.041 0.000 1.222 86 D CA -0.300 53.683 54.000 -0.027 0.000 0.769 86 D CB -0.165 40.622 40.800 -0.023 0.000 1.299 86 D HN 0.191 nan 8.370 nan 0.000 0.537 87 R N -0.191 120.283 120.500 -0.042 0.000 1.732 87 R HA -0.218 4.124 4.340 0.004 0.000 0.091 87 R C 0.094 176.320 176.300 -0.123 0.000 0.933 87 R CA 1.601 57.668 56.100 -0.054 0.000 1.938 87 R CB -1.343 28.936 30.300 -0.034 0.000 0.530 87 R HN 0.308 nan 8.270 nan 0.000 0.704 88 I N 2.908 123.376 120.570 -0.170 0.000 2.321 88 I HA 0.307 4.480 4.170 0.004 0.000 0.291 88 I C -2.054 173.970 176.117 -0.157 0.000 0.998 88 I CA -3.265 57.836 61.300 -0.332 0.000 1.227 88 I CB 0.487 38.303 38.000 -0.306 0.000 1.368 88 I HN -0.053 nan 8.210 nan 0.000 0.466 89 P HA 0.150 nan 4.420 nan 0.000 0.268 89 P C 0.945 178.304 177.300 0.099 0.000 1.205 89 P CA -0.012 63.109 63.100 0.036 0.000 0.771 89 P CB 0.508 32.268 31.700 0.100 0.000 0.858 90 T N -2.170 112.414 114.554 0.050 0.000 3.044 90 T HA 0.023 4.376 4.350 0.004 0.000 0.255 90 T C 0.479 175.201 174.700 0.038 0.000 1.073 90 T CA 0.164 62.275 62.100 0.017 0.000 1.125 90 T CB -0.537 68.327 68.868 -0.007 0.000 0.908 90 T HN 0.327 nan 8.240 nan 0.000 0.480 91 D N 2.808 123.254 120.400 0.075 0.000 2.348 91 D HA 0.250 4.893 4.640 0.004 0.000 0.253 91 D C -1.594 174.789 176.300 0.137 0.000 1.161 91 D CA -2.138 51.912 54.000 0.083 0.000 0.876 91 D CB 1.517 42.366 40.800 0.081 0.000 1.160 91 D HN -0.041 nan 8.370 nan 0.000 0.459 92 P HA -0.157 nan 4.420 nan 0.000 0.216 92 P C 1.080 178.483 177.300 0.172 0.000 1.153 92 P CA 1.350 64.532 63.100 0.136 0.000 0.858 92 P CB 0.122 31.865 31.700 0.072 0.000 0.789 93 T N -0.969 113.674 114.554 0.149 0.000 2.684 93 T HA -0.152 4.200 4.350 0.004 0.000 0.267 93 T C 1.822 176.700 174.700 0.296 0.000 1.036 93 T CA 1.518 63.728 62.100 0.183 0.000 1.148 93 T CB -0.784 68.181 68.868 0.162 0.000 0.863 93 T HN 0.106 nan 8.240 nan 0.000 0.436 94 M N -0.388 119.370 119.600 0.264 0.000 2.132 94 M HA -0.008 4.475 4.480 0.004 0.000 0.263 94 M C 2.225 178.715 176.300 0.316 0.000 1.065 94 M CA 1.463 56.943 55.300 0.299 0.000 1.122 94 M CB -0.474 32.226 32.600 0.166 0.000 1.365 94 M HN 0.202 nan 8.290 nan 0.000 0.411 95 Y N 1.517 121.917 120.300 0.166 0.000 2.165 95 Y HA -0.262 4.286 4.550 -0.003 0.000 0.286 95 Y C 2.405 178.409 175.900 0.173 0.000 1.155 95 Y CA 1.680 59.875 58.100 0.159 0.000 1.164 95 Y CB -0.110 38.404 38.460 0.090 0.000 0.978 95 Y HN 0.065 nan 8.280 nan 0.000 0.513 96 R N -0.280 120.277 120.500 0.093 0.000 2.117 96 R HA -0.211 4.131 4.340 0.004 0.000 0.243 96 R C 2.096 178.234 176.300 -0.271 0.000 1.143 96 R CA 1.804 57.831 56.100 -0.122 0.000 0.968 96 R CB -1.610 28.554 30.300 -0.226 0.000 0.863 96 R HN 0.444 nan 8.270 nan 0.000 0.444 97 F N -0.615 119.324 119.950 -0.018 0.000 2.146 97 F HA -0.196 4.332 4.527 0.001 0.000 0.298 97 F C 2.428 178.183 175.800 -0.074 0.000 1.096 97 F CA 1.126 59.111 58.000 -0.025 0.000 1.275 97 F CB -0.883 38.119 39.000 0.005 0.000 1.008 97 F HN 0.008 nan 8.300 nan 0.000 0.480 98 Y N 1.130 121.372 120.300 -0.096 0.000 2.224 98 Y HA -0.244 4.310 4.550 0.007 0.000 0.289 98 Y C 2.450 178.161 175.900 -0.315 0.000 1.146 98 Y CA 1.944 59.899 58.100 -0.241 0.000 1.182 98 Y CB -0.536 37.685 38.460 -0.398 0.000 0.983 98 Y HN 0.202 nan 8.280 nan 0.000 0.524 99 E N -0.247 119.688 120.200 -0.442 0.000 2.150 99 E HA -0.222 4.131 4.350 0.004 0.000 0.193 99 E C 2.085 178.568 176.600 -0.194 0.000 0.985 99 E CA 1.294 57.507 56.400 -0.312 0.000 0.814 99 E CB -0.198 29.437 29.700 -0.109 0.000 0.752 99 E HN 0.571 nan 8.360 nan 0.000 0.466 100 M N 0.174 119.699 119.600 -0.125 0.000 2.144 100 M HA -0.198 4.285 4.480 0.004 0.000 0.260 100 M C 2.313 178.608 176.300 -0.008 0.000 1.067 100 M CA 1.100 56.402 55.300 0.003 0.000 1.095 100 M CB -0.193 32.421 32.600 0.024 0.000 1.365 100 M HN 0.229 nan 8.290 nan 0.000 0.406 101 L N 0.005 121.145 121.223 -0.137 0.000 2.109 101 L HA -0.129 4.213 4.340 0.004 0.000 0.207 101 L C 2.435 179.163 176.870 -0.236 0.000 1.086 101 L CA 1.730 56.467 54.840 -0.171 0.000 0.760 101 L CB -0.603 41.316 42.059 -0.232 0.000 0.910 101 L HN 0.228 nan 8.230 nan 0.000 0.437 102 Q N -0.758 118.821 119.800 -0.369 0.000 2.170 102 Q HA -0.106 4.236 4.340 0.004 0.000 0.203 102 Q C 2.209 178.096 176.000 -0.188 0.000 0.976 102 Q CA 1.746 57.381 55.803 -0.281 0.000 0.858 102 Q CB -0.175 28.400 28.738 -0.271 0.000 0.907 102 Q HN 0.488 nan 8.270 nan 0.000 0.433 103 V N -1.203 118.594 119.914 -0.195 0.000 2.426 103 V HA -0.140 3.982 4.120 0.004 0.000 0.242 103 V C 1.318 177.170 176.094 -0.404 0.000 1.036 103 V CA 1.250 63.367 62.300 -0.305 0.000 1.044 103 V CB -0.386 31.213 31.823 -0.372 0.000 0.688 103 V HN 0.253 nan 8.190 nan 0.000 0.462 104 Y N 0.676 120.934 120.300 -0.071 0.000 2.458 104 Y HA 0.321 4.874 4.550 0.004 0.000 0.256 104 Y C 2.279 178.147 175.900 -0.053 0.000 1.159 104 Y CA 0.346 58.415 58.100 -0.051 0.000 1.261 104 Y CB -0.144 38.291 38.460 -0.040 0.000 1.119 104 Y HN 0.237 nan 8.280 nan 0.000 0.524 105 G N 0.537 109.352 108.800 0.026 0.000 2.491 105 G HA2 -0.353 3.609 3.960 0.004 0.000 0.218 105 G HA3 -0.353 3.609 3.960 0.004 0.000 0.218 105 G C 1.797 176.700 174.900 0.005 0.000 1.180 105 G CA 1.961 47.060 45.100 -0.002 0.000 0.774 105 G HN 0.425 nan 8.290 nan 0.000 0.562 106 T N -1.973 112.580 114.554 -0.002 0.000 2.951 106 T HA -0.044 4.308 4.350 0.004 0.000 0.268 106 T C 2.290 177.004 174.700 0.024 0.000 1.073 106 T CA 1.899 64.003 62.100 0.007 0.000 1.134 106 T CB -0.513 68.355 68.868 0.000 0.000 0.884 106 T HN 0.176 nan 8.240 nan 0.000 0.479 107 T N 2.348 116.933 114.554 0.052 0.000 2.777 107 T HA 0.159 4.511 4.350 0.004 0.000 0.266 107 T C 1.880 176.615 174.700 0.057 0.000 1.040 107 T CA 0.943 63.093 62.100 0.084 0.000 1.141 107 T CB -0.472 68.509 68.868 0.189 0.000 0.868 107 T HN 0.282 nan 8.240 nan 0.000 0.444 108 L N 0.845 122.100 121.223 0.053 0.000 2.012 108 L HA -0.134 4.208 4.340 0.004 0.000 0.210 108 L C 2.685 179.521 176.870 -0.057 0.000 1.073 108 L CA 1.466 56.310 54.840 0.007 0.000 0.748 108 L CB -0.499 41.566 42.059 0.011 0.000 0.891 108 L HN 0.214 nan 8.230 nan 0.000 0.431 109 K N 0.353 120.710 120.400 -0.072 0.000 2.001 109 K HA -0.265 4.057 4.320 0.004 0.000 0.214 109 K C 2.145 178.602 176.600 -0.239 0.000 1.050 109 K CA 1.782 57.960 56.287 -0.182 0.000 0.934 109 K CB -0.219 32.245 32.500 -0.060 0.000 0.718 109 K HN 0.275 nan 8.250 nan 0.000 0.443 110 A N 1.154 123.944 122.820 -0.050 0.000 1.908 110 A HA -0.151 4.172 4.320 0.004 0.000 0.218 110 A C 2.169 179.764 177.584 0.018 0.000 1.181 110 A CA 1.542 53.595 52.037 0.026 0.000 0.627 110 A CB -0.571 18.459 19.000 0.049 0.000 0.818 110 A HN 0.375 nan 8.150 nan 0.000 0.445 111 L N -0.881 120.343 121.223 0.002 0.000 2.162 111 L HA -0.079 4.264 4.340 0.004 0.000 0.205 111 L C 2.496 179.395 176.870 0.048 0.000 1.086 111 L CA 0.549 55.403 54.840 0.025 0.000 0.778 111 L CB -0.418 41.658 42.059 0.029 0.000 0.928 111 L HN 0.236 nan 8.230 nan 0.000 0.446 112 V N -0.373 119.544 119.914 0.005 0.000 2.287 112 V HA -0.325 3.797 4.120 0.004 0.000 0.248 112 V C 2.555 178.697 176.094 0.080 0.000 1.053 112 V CA 1.769 64.102 62.300 0.054 0.000 1.027 112 V CB -0.757 30.988 31.823 -0.130 0.000 0.646 112 V HN 0.458 nan 8.190 nan 0.000 0.447 113 H N -0.293 118.835 119.070 0.097 0.000 2.389 113 H HA -0.133 4.425 4.556 0.003 0.000 0.299 113 H C 2.320 177.672 175.328 0.041 0.000 1.081 113 H CA 1.784 57.880 56.048 0.079 0.000 1.345 113 H CB -0.201 29.602 29.762 0.069 0.000 1.393 113 H HN 0.585 nan 8.280 nan 0.000 0.520 114 E N 1.172 121.449 120.200 0.130 0.000 2.051 114 E HA -0.157 4.196 4.350 0.004 0.000 0.192 114 E C 1.824 178.404 176.600 -0.034 0.000 0.991 114 E CA 1.231 57.657 56.400 0.043 0.000 0.799 114 E CB 0.207 29.923 29.700 0.027 0.000 0.748 114 E HN 0.347 nan 8.360 nan 0.000 0.449 115 K N -1.138 119.218 120.400 -0.073 0.000 2.116 115 K HA -0.024 4.298 4.320 0.004 0.000 0.203 115 K C 1.610 177.866 176.600 -0.573 0.000 1.052 115 K CA 1.162 57.258 56.287 -0.318 0.000 0.952 115 K CB 0.095 32.364 32.500 -0.386 0.000 0.729 115 K HN 0.133 nan 8.250 nan 0.000 0.446 116 F N -0.802 118.969 119.950 -0.298 0.000 2.537 116 F HA 0.297 4.826 4.527 0.005 0.000 0.277 116 F C 1.147 176.643 175.800 -0.506 0.000 1.013 116 F CA 0.414 58.012 58.000 -0.669 0.000 1.332 116 F CB 0.759 39.001 39.000 -1.264 0.000 1.108 116 F HN 0.116 nan 8.300 nan 0.000 0.679 117 G N -0.055 108.752 108.800 0.011 0.000 2.331 117 G HA2 -0.036 3.926 3.960 0.004 0.000 0.402 117 G HA3 -0.036 3.926 3.960 0.004 0.000 0.402 117 G C -1.829 173.313 174.900 0.403 0.000 1.275 117 G CA -0.946 44.279 45.100 0.208 0.000 1.003 117 G HN -0.004 nan 8.290 nan 0.000 0.500 118 D N 0.618 121.185 120.400 0.278 0.000 2.424 118 D HA 0.575 5.218 4.640 0.004 0.000 0.244 118 D C 0.971 177.470 176.300 0.332 0.000 1.134 118 D CA 2.386 56.490 54.000 0.173 0.000 0.881 118 D CB 0.793 41.600 40.800 0.013 0.000 1.191 118 D HN 1.873 nan 8.370 nan 0.000 0.445 119 G N 1.647 110.644 108.800 0.329 0.000 2.236 119 G HA2 0.172 4.134 3.960 0.004 0.000 0.231 119 G HA3 0.172 4.134 3.960 0.004 0.000 0.231 119 G C -0.963 174.099 174.900 0.271 0.000 1.334 119 G CA -0.186 45.053 45.100 0.232 0.000 1.137 119 G HN 0.894 nan 8.290 nan 0.000 0.482 120 I N -2.524 118.138 120.570 0.155 0.000 2.994 120 I HA 0.793 4.965 4.170 0.004 0.000 0.306 120 I C -0.829 175.326 176.117 0.063 0.000 1.195 120 I CA -1.550 59.801 61.300 0.086 0.000 1.001 120 I CB 2.180 40.193 38.000 0.022 0.000 1.244 120 I HN 0.455 nan 8.210 nan 0.000 0.437 121 I N 3.180 123.745 120.570 -0.008 0.000 2.304 121 I HA 0.388 4.560 4.170 0.004 0.000 0.291 121 I C 1.034 177.142 176.117 -0.015 0.000 1.018 121 I CA -0.003 61.269 61.300 -0.047 0.000 1.260 121 I CB 0.519 38.457 38.000 -0.104 0.000 1.390 121 I HN 0.875 nan 8.210 nan 0.000 0.475 122 G N 4.301 113.103 108.800 0.003 0.000 2.544 122 G HA2 0.345 4.307 3.960 0.004 0.000 0.242 122 G HA3 0.345 4.307 3.960 0.004 0.000 0.242 122 G C 0.543 175.440 174.900 -0.006 0.000 1.247 122 G CA -0.049 45.050 45.100 -0.002 0.000 0.840 122 G HN 0.784 nan 8.290 nan 0.000 0.578 123 A N 1.161 123.887 122.820 -0.156 0.000 2.348 123 A HA 0.370 4.692 4.320 0.004 0.000 0.224 123 A C 1.568 179.020 177.584 -0.221 0.000 1.227 123 A CA 0.074 51.837 52.037 -0.456 0.000 0.885 123 A CB 0.039 18.780 19.000 -0.431 0.000 0.933 123 A HN 0.472 nan 8.150 nan 0.000 0.506 124 I N -0.915 119.645 120.570 -0.018 0.000 3.132 124 I HA 0.081 4.253 4.170 0.004 0.000 0.255 124 I C 0.420 176.608 176.117 0.118 0.000 1.118 124 I CA 0.515 61.840 61.300 0.042 0.000 1.463 124 I CB -1.005 37.001 38.000 0.009 0.000 1.356 124 I HN 0.248 nan 8.210 nan 0.000 0.463 125 N N 2.158 120.920 118.700 0.104 0.000 2.671 125 N HA 0.079 4.821 4.740 0.004 0.000 0.274 125 N C -1.431 174.195 175.510 0.193 0.000 1.188 125 N CA 0.191 53.306 53.050 0.108 0.000 1.065 125 N CB -0.529 37.992 38.487 0.057 0.000 1.415 125 N HN 0.081 nan 8.380 nan 0.000 0.511 126 F N 1.909 121.857 119.950 -0.003 0.000 2.672 126 F HA 0.373 4.904 4.527 0.007 0.000 0.311 126 F C -1.477 174.328 175.800 0.008 0.000 1.113 126 F CA -0.962 57.036 58.000 -0.003 0.000 0.996 126 F CB 1.122 40.119 39.000 -0.005 0.000 1.286 126 F HN 0.226 nan 8.300 nan 0.000 0.441 127 K N 5.963 125.968 120.400 -0.659 0.000 2.477 127 K HA 0.835 5.157 4.320 0.004 0.000 0.255 127 K C -2.532 173.584 176.600 -0.807 0.000 0.952 127 K CA -0.837 55.165 56.287 -0.474 0.000 0.826 127 K CB 2.537 34.900 32.500 -0.229 0.000 1.331 127 K HN 0.852 nan 8.250 nan 0.000 0.437 128 L N 2.604 123.606 121.223 -0.369 0.000 2.422 128 L HA 0.639 4.981 4.340 0.004 0.000 0.264 128 L C -2.025 174.782 176.870 -0.106 0.000 0.984 128 L CA -0.178 54.524 54.840 -0.231 0.000 0.819 128 L CB 1.800 43.860 42.059 0.002 0.000 1.330 128 L HN 1.064 nan 8.230 nan 0.000 0.410 129 D N 3.150 123.501 120.400 -0.081 0.000 2.583 129 D HA 0.447 5.090 4.640 0.004 0.000 0.248 129 D C -1.655 174.634 176.300 -0.018 0.000 1.209 129 D CA -0.446 53.530 54.000 -0.040 0.000 0.848 129 D CB 2.483 43.261 40.800 -0.036 0.000 1.431 129 D HN 0.338 nan 8.370 nan 0.000 0.436 130 V N 0.523 120.435 119.914 -0.003 0.000 2.483 130 V HA 0.430 4.552 4.120 0.004 0.000 0.297 130 V C -0.319 175.788 176.094 0.021 0.000 1.027 130 V CA -0.681 61.629 62.300 0.018 0.000 0.855 130 V CB 1.553 33.388 31.823 0.020 0.000 0.995 130 V HN 0.428 nan 8.190 nan 0.000 0.424 131 K N 3.338 123.753 120.400 0.025 0.000 2.397 131 K HA 0.514 4.837 4.320 0.004 0.000 0.253 131 K C -0.748 175.868 176.600 0.027 0.000 0.932 131 K CA -0.917 55.383 56.287 0.021 0.000 0.795 131 K CB 2.903 35.410 32.500 0.012 0.000 1.159 131 K HN 0.593 nan 8.250 nan 0.000 0.424 132 K N 2.615 123.031 120.400 0.026 0.000 2.276 132 K HA 0.283 4.606 4.320 0.004 0.000 0.285 132 K C -1.025 175.587 176.600 0.019 0.000 1.062 132 K CA -0.420 55.883 56.287 0.027 0.000 0.918 132 K CB 0.785 33.302 32.500 0.029 0.000 1.055 132 K HN 0.275 nan 8.250 nan 0.000 0.477 133 V N 3.387 123.311 119.914 0.018 0.000 2.656 133 V HA 0.481 4.603 4.120 0.004 0.000 0.307 133 V C -0.229 175.872 176.094 0.012 0.000 1.051 133 V CA -1.250 61.058 62.300 0.013 0.000 0.893 133 V CB 1.516 33.345 31.823 0.010 0.000 0.999 133 V HN 0.989 nan 8.190 nan 0.000 0.426 134 A N 2.552 125.378 122.820 0.010 0.000 2.520 134 A HA 0.265 4.588 4.320 0.004 0.000 0.245 134 A C 0.169 177.758 177.584 0.008 0.000 1.072 134 A CA 0.112 52.154 52.037 0.009 0.000 0.761 134 A CB -0.017 18.988 19.000 0.008 0.000 1.004 134 A HN 0.856 nan 8.150 nan 0.000 0.499 135 D N 3.082 123.487 120.400 0.008 0.000 2.317 135 D HA 0.258 4.900 4.640 0.004 0.000 0.252 135 D C -1.548 174.755 176.300 0.005 0.000 1.174 135 D CA -1.732 52.272 54.000 0.006 0.000 0.866 135 D CB 1.267 42.071 40.800 0.006 0.000 1.127 135 D HN 0.181 nan 8.370 nan 0.000 0.467 136 P HA -0.083 nan 4.420 nan 0.000 0.221 136 P C 0.400 177.703 177.300 0.004 0.000 1.145 136 P CA 0.967 64.069 63.100 0.003 0.000 0.795 136 P CB 0.296 31.997 31.700 0.002 0.000 0.775 137 E N -0.951 119.251 120.200 0.004 0.000 2.502 137 E HA 0.299 4.651 4.350 0.004 0.000 0.194 137 E C 0.605 177.208 176.600 0.005 0.000 1.062 137 E CA 0.147 56.550 56.400 0.004 0.000 0.867 137 E CB -0.101 29.602 29.700 0.004 0.000 0.888 137 E HN 0.145 nan 8.360 nan 0.000 0.510 138 G N -0.245 108.559 108.800 0.005 0.000 2.885 138 G HA2 0.290 4.252 3.960 0.004 0.000 0.685 138 G HA3 0.290 4.252 3.960 0.004 0.000 0.685 138 G C 0.115 175.019 174.900 0.007 0.000 1.216 138 G CA -0.643 44.460 45.100 0.006 0.000 0.790 138 G HN 0.572 nan 8.290 nan 0.000 0.631 139 G N 0.691 109.496 108.800 0.008 0.000 2.627 139 G HA2 0.345 4.308 3.960 0.004 0.000 0.214 139 G HA3 0.345 4.308 3.960 0.004 0.000 0.214 139 G C -0.402 174.505 174.900 0.011 0.000 1.331 139 G CA 0.356 45.462 45.100 0.010 0.000 0.891 139 G HN 1.493 nan 8.290 nan 0.000 0.539 140 E N -0.113 120.095 120.200 0.013 0.000 2.256 140 E HA 0.649 5.001 4.350 0.004 0.000 0.267 140 E C -0.094 176.516 176.600 0.015 0.000 0.892 140 E CA -0.890 55.519 56.400 0.015 0.000 0.775 140 E CB 2.056 31.768 29.700 0.019 0.000 1.207 140 E HN 0.568 nan 8.360 nan 0.000 0.420 141 R N 0.614 121.123 120.500 0.016 0.000 2.711 141 R HA 0.692 5.034 4.340 0.004 0.000 0.284 141 R C -0.956 175.359 176.300 0.024 0.000 0.968 141 R CA -0.967 55.142 56.100 0.016 0.000 0.924 141 R CB 1.919 32.225 30.300 0.010 0.000 1.162 141 R HN 0.495 nan 8.270 nan 0.000 0.465 142 A N 1.991 124.830 122.820 0.032 0.000 2.276 142 A HA 0.495 4.818 4.320 0.004 0.000 0.316 142 A C -0.455 177.155 177.584 0.044 0.000 1.229 142 A CA -0.612 51.455 52.037 0.049 0.000 0.851 142 A CB 1.052 20.101 19.000 0.082 0.000 1.165 142 A HN 0.409 nan 8.150 nan 0.000 0.513 143 V N 4.407 124.345 119.914 0.040 0.000 2.334 143 V HA 0.312 4.434 4.120 0.004 0.000 0.281 143 V C -0.509 175.611 176.094 0.043 0.000 1.016 143 V CA -0.021 62.299 62.300 0.032 0.000 0.832 143 V CB 0.670 32.501 31.823 0.015 0.000 0.999 143 V HN 0.711 nan 8.190 nan 0.000 0.439 144 I N 4.122 124.731 120.570 0.065 0.000 2.330 144 I HA 0.365 4.537 4.170 0.004 0.000 0.289 144 I C 0.426 176.567 176.117 0.040 0.000 1.001 144 I CA 0.206 61.549 61.300 0.072 0.000 1.193 144 I CB 1.751 39.847 38.000 0.159 0.000 1.345 144 I HN 0.489 nan 8.210 nan 0.000 0.461 145 T N 7.472 122.026 114.554 -0.001 0.000 2.743 145 T HA 0.521 4.873 4.350 0.004 0.000 0.292 145 T C -0.063 174.586 174.700 -0.086 0.000 0.972 145 T CA -0.458 61.621 62.100 -0.035 0.000 0.967 145 T CB 0.428 69.264 68.868 -0.053 0.000 0.926 145 T HN 0.262 nan 8.240 nan 0.000 0.459 146 L N 3.780 124.968 121.223 -0.060 0.000 2.262 146 L HA 0.454 4.796 4.340 0.004 0.000 0.288 146 L C 0.043 176.799 176.870 -0.191 0.000 1.035 146 L CA -0.724 54.053 54.840 -0.105 0.000 0.820 146 L CB 0.745 42.909 42.059 0.175 0.000 1.204 146 L HN 0.532 nan 8.230 nan 0.000 0.424 147 D N 3.341 123.456 120.400 -0.475 0.000 2.464 147 D HA 0.483 5.126 4.640 0.004 0.000 0.243 147 D C -0.250 175.890 176.300 -0.267 0.000 1.104 147 D CA -0.144 53.684 54.000 -0.287 0.000 0.883 147 D CB 1.655 42.302 40.800 -0.254 0.000 1.050 147 D HN 0.587 nan 8.370 nan 0.000 0.524 148 G N 2.170 110.960 108.800 -0.017 0.000 2.482 148 G HA2 0.438 4.400 3.960 0.004 0.000 0.317 148 G HA3 0.438 4.400 3.960 0.004 0.000 0.317 148 G C -0.665 174.270 174.900 0.058 0.000 1.241 148 G CA -0.827 44.360 45.100 0.146 0.000 0.967 148 G HN 0.315 nan 8.290 nan 0.000 0.482 149 K N 0.513 120.953 120.400 0.067 0.000 2.298 149 K HA 0.320 4.643 4.320 0.004 0.000 0.280 149 K C -0.610 176.009 176.600 0.031 0.000 1.032 149 K CA -0.608 55.708 56.287 0.048 0.000 0.958 149 K CB 0.481 33.005 32.500 0.040 0.000 0.978 149 K HN 0.458 nan 8.250 nan 0.000 0.472 150 Y N 5.352 125.589 120.300 -0.105 0.000 2.465 150 Y HA 0.229 4.781 4.550 0.003 0.000 0.331 150 Y C -1.037 174.848 175.900 -0.025 0.000 1.102 150 Y CA -0.305 57.710 58.100 -0.142 0.000 1.358 150 Y CB 0.362 38.757 38.460 -0.109 0.000 1.213 150 Y HN 0.378 nan 8.280 nan 0.000 0.525 151 L N 10.078 130.972 121.223 -0.549 0.000 2.318 151 L HA 0.387 4.730 4.340 0.004 0.000 0.277 151 L C -2.434 174.018 176.870 -0.697 0.000 1.008 151 L CA -2.103 52.437 54.840 -0.499 0.000 0.846 151 L CB 1.577 43.509 42.059 -0.212 0.000 1.220 151 L HN 0.534 nan 8.230 nan 0.000 0.423 152 P HA 0.125 nan 4.420 nan 0.000 0.275 152 P C -0.403 176.815 177.300 -0.137 0.000 1.228 152 P CA -0.183 62.650 63.100 -0.446 0.000 0.786 152 P CB 1.107 32.671 31.700 -0.227 0.000 0.927 153 T N 3.634 118.180 114.554 -0.013 0.000 2.781 153 T HA 0.282 4.634 4.350 0.004 0.000 0.305 153 T C 0.074 174.812 174.700 0.064 0.000 1.001 153 T CA -0.371 61.752 62.100 0.037 0.000 0.950 153 T CB 0.089 68.993 68.868 0.058 0.000 0.955 153 T HN 0.253 nan 8.240 nan 0.000 0.471 154 K N 3.368 123.813 120.400 0.075 0.000 2.208 154 K HA 0.613 4.936 4.320 0.004 0.000 0.247 154 K C -2.299 174.378 176.600 0.127 0.000 0.953 154 K CA -1.950 54.390 56.287 0.088 0.000 0.837 154 K CB 0.677 33.224 32.500 0.079 0.000 1.131 154 K HN 0.294 nan 8.250 nan 0.000 0.431 155 P HA 0.087 nan 4.420 nan 0.000 0.270 155 P C -1.010 176.369 177.300 0.132 0.000 1.223 155 P CA -0.221 62.896 63.100 0.030 0.000 0.785 155 P CB 0.255 31.933 31.700 -0.037 0.000 0.923 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 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