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 1f99_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAIA AADSQGRFLS NTELQVVNGR YNRATSSLEA AKALTANADR DATA SEQUENCE LISGAANAVY SKFPYTTQMP GPNYSSTAIG KAKCARDIGY YLRMVTYCLV DATA SEQUENCE VGGTGPMDDY LVAGLEEINR TFELSPSWYI EALKYIKNNH GLSGDVANEA DATA SEQUENCE NTYIDYAINT LS 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 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.518 32.600 -0.137 0.000 1.302 2 K N 3.325 123.664 120.400 -0.101 0.000 2.310 2 K HA 0.378 4.698 4.320 0.000 0.000 0.290 2 K C -0.078 176.471 176.600 -0.085 0.000 1.077 2 K CA -0.044 56.194 56.287 -0.081 0.000 0.922 2 K CB 0.844 33.301 32.500 -0.071 0.000 1.057 2 K HN 0.676 nan 8.250 nan 0.000 0.479 3 T N -0.288 114.222 114.554 -0.074 0.000 2.927 3 T HA 0.330 4.680 4.350 0.000 0.000 0.286 3 T C -2.076 172.585 174.700 -0.065 0.000 1.040 3 T CA -2.230 59.827 62.100 -0.071 0.000 1.010 3 T CB 1.671 70.497 68.868 -0.069 0.000 1.177 3 T HN 0.071 nan 8.240 nan 0.000 0.546 4 P HA -0.058 nan 4.420 nan 0.000 0.216 4 P C 1.340 178.586 177.300 -0.090 0.000 1.150 4 P CA 0.775 63.828 63.100 -0.079 0.000 0.843 4 P CB -0.065 31.578 31.700 -0.096 0.000 0.787 5 L N -1.613 119.552 121.223 -0.096 0.000 2.068 5 L HA -0.070 4.271 4.340 0.000 0.000 0.204 5 L C 2.394 179.229 176.870 -0.058 0.000 1.076 5 L CA 1.977 56.765 54.840 -0.087 0.000 0.753 5 L CB -1.936 40.075 42.059 -0.080 0.000 0.910 5 L HN -0.061 nan 8.230 nan 0.000 0.439 6 T N -0.920 113.601 114.554 -0.054 0.000 2.746 6 T HA -0.196 4.154 4.350 0.000 0.000 0.267 6 T C 1.785 176.459 174.700 -0.045 0.000 1.039 6 T CA 1.414 63.486 62.100 -0.047 0.000 1.142 6 T CB -0.161 68.677 68.868 -0.051 0.000 0.866 6 T HN 0.351 nan 8.240 nan 0.000 0.444 7 E N 0.777 120.949 120.200 -0.047 0.000 2.118 7 E HA -0.106 4.244 4.350 0.000 0.000 0.195 7 E C 2.505 179.083 176.600 -0.035 0.000 0.992 7 E CA 1.004 57.380 56.400 -0.040 0.000 0.804 7 E CB -0.192 29.483 29.700 -0.040 0.000 0.741 7 E HN 0.484 nan 8.360 nan 0.000 0.458 8 A N 0.851 123.648 122.820 -0.039 0.000 1.930 8 A HA -0.153 4.167 4.320 0.000 0.000 0.217 8 A C 2.114 179.682 177.584 -0.026 0.000 1.175 8 A CA 0.978 52.996 52.037 -0.032 0.000 0.627 8 A CB -0.428 18.549 19.000 -0.038 0.000 0.815 8 A HN 0.139 nan 8.150 nan 0.000 0.443 9 I N -0.425 120.127 120.570 -0.030 0.000 2.233 9 I HA -0.225 3.945 4.170 0.000 0.000 0.243 9 I C 2.985 179.082 176.117 -0.033 0.000 1.093 9 I CA 0.972 62.254 61.300 -0.030 0.000 1.380 9 I CB -0.365 37.616 38.000 -0.032 0.000 1.067 9 I HN 0.342 nan 8.210 nan 0.000 0.413 10 A N 0.797 123.598 122.820 -0.032 0.000 1.940 10 A HA -0.203 4.118 4.320 0.000 0.000 0.219 10 A C 2.493 180.062 177.584 -0.026 0.000 1.176 10 A CA 2.029 54.048 52.037 -0.031 0.000 0.631 10 A CB -0.776 18.206 19.000 -0.030 0.000 0.814 10 A HN 0.457 nan 8.150 nan 0.000 0.446 11 A N -0.181 122.625 122.820 -0.023 0.000 1.855 11 A HA 0.221 4.542 4.320 0.000 0.000 0.215 11 A C 2.559 180.134 177.584 -0.015 0.000 1.191 11 A CA 2.036 54.062 52.037 -0.017 0.000 0.613 11 A CB -1.224 17.768 19.000 -0.013 0.000 0.829 11 A HN 1.112 nan 8.150 nan 0.000 0.442 12 A N -0.004 122.808 122.820 -0.014 0.000 1.917 12 A HA -0.274 4.046 4.320 0.000 0.000 0.219 12 A C 1.855 179.422 177.584 -0.028 0.000 1.182 12 A CA 2.462 54.493 52.037 -0.010 0.000 0.633 12 A CB -0.830 18.167 19.000 -0.005 0.000 0.819 12 A HN 0.554 nan 8.150 nan 0.000 0.448 13 D N -0.604 119.771 120.400 -0.041 0.000 2.144 13 D HA -0.084 4.556 4.640 0.000 0.000 0.199 13 D C 2.071 178.348 176.300 -0.039 0.000 0.984 13 D CA 1.556 55.524 54.000 -0.053 0.000 0.834 13 D CB -0.117 40.651 40.800 -0.053 0.000 0.955 13 D HN 0.335 nan 8.370 nan 0.000 0.465 14 S N -0.460 115.224 115.700 -0.028 0.000 2.400 14 S HA -0.137 4.333 4.470 0.000 0.000 0.232 14 S C 1.519 176.109 174.600 -0.016 0.000 1.025 14 S CA 0.858 59.046 58.200 -0.021 0.000 0.993 14 S CB -0.176 63.014 63.200 -0.017 0.000 0.808 14 S HN 0.435 nan 8.310 nan 0.000 0.478 15 Q N -0.163 119.629 119.800 -0.013 0.000 2.220 15 Q HA 0.311 4.652 4.340 0.000 0.000 0.205 15 Q C 0.894 176.891 176.000 -0.006 0.000 0.865 15 Q CA 0.036 55.836 55.803 -0.005 0.000 0.960 15 Q CB 0.561 29.300 28.738 0.003 0.000 1.097 15 Q HN 0.520 nan 8.270 nan 0.000 0.493 16 G N 2.604 111.392 108.800 -0.021 0.000 2.305 16 G HA2 -0.339 3.622 3.960 0.000 0.000 0.287 16 G HA3 -0.339 3.622 3.960 0.000 0.000 0.287 16 G C -0.129 174.756 174.900 -0.025 0.000 1.036 16 G CA 0.825 45.905 45.100 -0.033 0.000 0.887 16 G HN 0.425 nan 8.290 nan 0.000 0.505 17 R N -1.782 118.706 120.500 -0.020 0.000 2.837 17 R HA 0.781 5.122 4.340 0.000 0.000 0.271 17 R C -0.237 176.074 176.300 0.019 0.000 0.993 17 R CA -1.287 54.839 56.100 0.043 0.000 0.931 17 R CB 1.112 31.459 30.300 0.079 0.000 1.206 17 R HN -0.032 nan 8.270 nan 0.000 0.474 18 F N 1.179 121.128 119.950 -0.003 0.000 2.539 18 F HA 0.158 4.685 4.527 0.000 0.000 0.340 18 F C 0.991 176.789 175.800 -0.003 0.000 1.185 18 F CA -0.216 57.782 58.000 -0.002 0.000 1.333 18 F CB 0.269 39.269 39.000 -0.001 0.000 1.152 18 F HN 0.228 nan 8.300 nan 0.000 0.602 19 L N 1.583 122.913 121.223 0.178 0.000 2.483 19 L HA 0.130 4.471 4.340 0.000 0.000 0.276 19 L C 0.549 177.474 176.870 0.092 0.000 1.213 19 L CA -0.168 54.731 54.840 0.098 0.000 0.843 19 L CB 0.197 42.298 42.059 0.071 0.000 1.107 19 L HN 0.764 nan 8.230 nan 0.000 0.487 20 S N 0.304 116.037 115.700 0.055 0.000 2.758 20 S HA 0.182 4.652 4.470 0.000 0.000 0.292 20 S C 0.673 175.289 174.600 0.027 0.000 1.131 20 S CA -0.820 57.403 58.200 0.040 0.000 0.997 20 S CB 1.206 64.424 63.200 0.030 0.000 1.111 20 S HN 0.688 nan 8.310 nan 0.000 0.552 21 N N 0.063 118.774 118.700 0.018 0.000 2.381 21 N HA -0.117 4.623 4.740 0.000 0.000 0.182 21 N C 1.061 176.578 175.510 0.012 0.000 1.025 21 N CA 1.353 54.412 53.050 0.015 0.000 0.888 21 N CB -0.284 38.209 38.487 0.010 0.000 0.965 21 N HN 0.699 nan 8.380 nan 0.000 0.438 22 T N 0.710 115.270 114.554 0.010 0.000 2.701 22 T HA -0.104 4.247 4.350 0.000 0.000 0.263 22 T C 1.483 176.183 174.700 0.000 0.000 1.040 22 T CA 1.186 63.288 62.100 0.005 0.000 1.147 22 T CB -0.254 68.617 68.868 0.004 0.000 0.865 22 T HN 0.290 nan 8.240 nan 0.000 0.426 23 E N 0.534 120.736 120.200 0.003 0.000 2.204 23 E HA -0.012 4.339 4.350 0.000 0.000 0.194 23 E C 1.901 178.495 176.600 -0.009 0.000 0.989 23 E CA 0.479 56.876 56.400 -0.006 0.000 0.824 23 E CB -0.225 29.475 29.700 0.001 0.000 0.756 23 E HN 0.194 nan 8.360 nan 0.000 0.477 24 L N 0.609 121.836 121.223 0.006 0.000 2.109 24 L HA -0.125 4.215 4.340 0.000 0.000 0.207 24 L C 2.040 178.915 176.870 0.009 0.000 1.086 24 L CA 1.598 56.447 54.840 0.014 0.000 0.760 24 L CB -0.418 41.659 42.059 0.029 0.000 0.910 24 L HN 0.117 nan 8.230 nan 0.000 0.437 25 Q N -1.047 118.756 119.800 0.006 0.000 2.119 25 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 25 Q C 2.284 178.277 176.000 -0.012 0.000 0.972 25 Q CA 1.764 57.570 55.803 0.005 0.000 0.847 25 Q CB -0.246 28.494 28.738 0.005 0.000 0.903 25 Q HN 0.568 nan 8.270 nan 0.000 0.433 26 V N -2.619 117.280 119.914 -0.026 0.000 2.379 26 V HA -0.131 3.989 4.120 0.000 0.000 0.245 26 V C 2.057 178.097 176.094 -0.090 0.000 1.044 26 V CA 1.319 63.592 62.300 -0.046 0.000 1.036 26 V CB -0.697 31.101 31.823 -0.043 0.000 0.664 26 V HN 0.106 nan 8.190 nan 0.000 0.453 27 V N 1.936 121.777 119.914 -0.122 0.000 2.515 27 V HA -0.233 3.887 4.120 0.000 0.000 0.250 27 V C 2.751 178.665 176.094 -0.299 0.000 1.058 27 V CA 2.423 64.559 62.300 -0.273 0.000 1.064 27 V CB -1.388 30.285 31.823 -0.248 0.000 0.675 27 V HN 0.801 nan 8.190 nan 0.000 0.461 28 N N 1.040 119.703 118.700 -0.063 0.000 2.120 28 N HA -0.157 4.583 4.740 0.000 0.000 0.188 28 N C 1.962 177.493 175.510 0.036 0.000 1.024 28 N CA 1.675 54.766 53.050 0.070 0.000 0.852 28 N CB -0.200 38.333 38.487 0.077 0.000 1.003 28 N HN 0.481 nan 8.380 nan 0.000 0.424 29 G N 1.236 110.028 108.800 -0.012 0.000 2.442 29 G HA2 -0.295 3.666 3.960 0.000 0.000 0.219 29 G HA3 -0.295 3.666 3.960 0.000 0.000 0.219 29 G C 1.770 176.661 174.900 -0.015 0.000 1.141 29 G CA 0.857 45.952 45.100 -0.008 0.000 0.763 29 G HN 0.336 nan 8.290 nan 0.000 0.554 30 R N 0.078 120.530 120.500 -0.080 0.000 2.062 30 R HA -0.009 4.331 4.340 0.000 0.000 0.231 30 R C 2.254 178.565 176.300 0.018 0.000 1.136 30 R CA 1.401 57.453 56.100 -0.081 0.000 0.948 30 R CB -1.245 28.935 30.300 -0.200 0.000 0.845 30 R HN 0.512 nan 8.270 nan 0.000 0.430 31 Y N 0.369 120.674 120.300 0.009 0.000 2.315 31 Y HA -0.221 4.330 4.550 0.001 0.000 0.288 31 Y C 2.377 178.282 175.900 0.008 0.000 1.154 31 Y CA 1.041 59.146 58.100 0.008 0.000 1.229 31 Y CB -0.196 38.267 38.460 0.006 0.000 0.980 31 Y HN 0.326 nan 8.280 nan 0.000 0.540 32 N N 0.433 119.229 118.700 0.161 0.000 2.207 32 N HA -0.150 4.590 4.740 0.000 0.000 0.182 32 N C 1.915 177.465 175.510 0.067 0.000 1.020 32 N CA 0.742 53.847 53.050 0.092 0.000 0.858 32 N CB 0.003 38.529 38.487 0.065 0.000 0.991 32 N HN 0.202 nan 8.380 nan 0.000 0.427 33 R N 1.055 121.591 120.500 0.059 0.000 2.161 33 R HA 0.194 4.535 4.340 0.000 0.000 0.213 33 R C 2.001 178.335 176.300 0.057 0.000 1.055 33 R CA 1.065 57.193 56.100 0.045 0.000 0.996 33 R CB -0.596 29.724 30.300 0.032 0.000 0.901 33 R HN 0.165 nan 8.270 nan 0.000 0.456 34 A N -0.436 122.430 122.820 0.077 0.000 1.971 34 A HA -0.251 4.069 4.320 0.000 0.000 0.222 34 A C 2.120 179.742 177.584 0.064 0.000 1.182 34 A CA 2.361 54.447 52.037 0.082 0.000 0.649 34 A CB -1.225 17.846 19.000 0.117 0.000 0.818 34 A HN 0.441 nan 8.150 nan 0.000 0.458 35 T N -0.087 114.499 114.554 0.053 0.000 2.720 35 T HA -0.136 4.214 4.350 0.000 0.000 0.268 35 T C 2.270 176.989 174.700 0.032 0.000 1.037 35 T CA 1.748 63.870 62.100 0.037 0.000 1.144 35 T CB -0.348 68.537 68.868 0.029 0.000 0.864 35 T HN 0.565 nan 8.240 nan 0.000 0.444 36 S N 1.386 117.104 115.700 0.031 0.000 2.359 36 S HA -0.121 4.349 4.470 0.000 0.000 0.224 36 S C 2.514 177.133 174.600 0.032 0.000 1.035 36 S CA 1.403 59.617 58.200 0.024 0.000 1.018 36 S CB -0.459 62.753 63.200 0.020 0.000 0.876 36 S HN 0.490 nan 8.310 nan 0.000 0.448 37 S N 1.771 117.502 115.700 0.050 0.000 2.359 37 S HA -0.048 4.422 4.470 0.000 0.000 0.224 37 S C 1.802 176.435 174.600 0.055 0.000 1.035 37 S CA 1.109 59.350 58.200 0.069 0.000 1.018 37 S CB -0.461 62.793 63.200 0.089 0.000 0.876 37 S HN 0.233 nan 8.310 nan 0.000 0.448 38 L N 1.400 122.651 121.223 0.048 0.000 2.201 38 L HA -0.022 4.318 4.340 0.000 0.000 0.212 38 L C 2.360 179.249 176.870 0.032 0.000 1.105 38 L CA 1.290 56.155 54.840 0.041 0.000 0.775 38 L CB -0.547 41.535 42.059 0.039 0.000 0.913 38 L HN 0.264 nan 8.230 nan 0.000 0.440 39 E N -0.526 119.688 120.200 0.024 0.000 2.031 39 E HA -0.228 4.122 4.350 0.000 0.000 0.193 39 E C 2.354 178.959 176.600 0.009 0.000 0.994 39 E CA 1.197 57.605 56.400 0.015 0.000 0.800 39 E CB -0.242 29.463 29.700 0.008 0.000 0.752 39 E HN 0.507 nan 8.360 nan 0.000 0.447 40 A N 1.334 124.157 122.820 0.006 0.000 1.883 40 A HA -0.190 4.130 4.320 0.000 0.000 0.217 40 A C 2.376 179.967 177.584 0.012 0.000 1.186 40 A CA 1.913 53.944 52.037 -0.009 0.000 0.624 40 A CB -0.826 18.171 19.000 -0.006 0.000 0.822 40 A HN 0.319 nan 8.150 nan 0.000 0.444 41 A N -0.530 122.310 122.820 0.033 0.000 1.877 41 A HA -0.188 4.132 4.320 0.000 0.000 0.216 41 A C 2.152 179.758 177.584 0.036 0.000 1.186 41 A CA 1.927 53.989 52.037 0.041 0.000 0.620 41 A CB -0.508 18.524 19.000 0.054 0.000 0.822 41 A HN 0.510 nan 8.150 nan 0.000 0.443 42 K N -0.634 119.785 120.400 0.033 0.000 2.044 42 K HA -0.170 4.150 4.320 0.000 0.000 0.210 42 K C 2.315 178.931 176.600 0.026 0.000 1.049 42 K CA 1.329 57.634 56.287 0.030 0.000 0.927 42 K CB -0.310 32.205 32.500 0.025 0.000 0.713 42 K HN 0.463 nan 8.250 nan 0.000 0.443 43 A N 1.171 124.003 122.820 0.020 0.000 1.873 43 A HA -0.111 4.209 4.320 0.000 0.000 0.215 43 A C 2.094 179.697 177.584 0.032 0.000 1.186 43 A CA 1.102 53.152 52.037 0.021 0.000 0.616 43 A CB -0.613 18.392 19.000 0.009 0.000 0.823 43 A HN 0.203 nan 8.150 nan 0.000 0.442 44 L N -0.515 120.728 121.223 0.034 0.000 2.127 44 L HA -0.175 4.165 4.340 0.000 0.000 0.211 44 L C 2.729 179.628 176.870 0.047 0.000 1.089 44 L CA 1.731 56.603 54.840 0.053 0.000 0.757 44 L CB -0.989 41.106 42.059 0.059 0.000 0.899 44 L HN 0.359 nan 8.230 nan 0.000 0.434 45 T N -0.059 114.517 114.554 0.037 0.000 2.737 45 T HA -0.129 4.221 4.350 0.000 0.000 0.265 45 T C 1.998 176.718 174.700 0.034 0.000 1.038 45 T CA 1.324 63.444 62.100 0.033 0.000 1.144 45 T CB -0.174 68.715 68.868 0.035 0.000 0.866 45 T HN 0.449 nan 8.240 nan 0.000 0.434 46 A N 1.748 124.588 122.820 0.033 0.000 2.015 46 A HA -0.033 4.287 4.320 0.000 0.000 0.219 46 A C 1.643 179.247 177.584 0.033 0.000 1.163 46 A CA 1.128 53.183 52.037 0.031 0.000 0.646 46 A CB -0.511 18.505 19.000 0.027 0.000 0.806 46 A HN 0.625 nan 8.150 nan 0.000 0.448 47 N N -0.630 118.094 118.700 0.041 0.000 2.380 47 N HA 0.402 5.143 4.740 0.000 0.000 0.255 47 N C 1.164 176.706 175.510 0.053 0.000 1.158 47 N CA 0.230 53.309 53.050 0.047 0.000 0.878 47 N CB 0.476 38.996 38.487 0.055 0.000 1.138 47 N HN 0.422 nan 8.380 nan 0.000 0.509 48 A N 1.103 123.950 122.820 0.045 0.000 1.845 48 A HA -0.190 4.130 4.320 0.000 0.000 0.215 48 A C 1.719 179.328 177.584 0.042 0.000 1.195 48 A CA 1.576 53.640 52.037 0.045 0.000 0.616 48 A CB -0.394 18.626 19.000 0.033 0.000 0.832 48 A HN 0.175 nan 8.150 nan 0.000 0.443 49 D N -1.396 119.022 120.400 0.031 0.000 2.144 49 D HA -0.129 4.511 4.640 0.000 0.000 0.199 49 D C 2.174 178.490 176.300 0.026 0.000 0.984 49 D CA 1.263 55.276 54.000 0.022 0.000 0.834 49 D CB -0.077 40.732 40.800 0.015 0.000 0.955 49 D HN 0.436 nan 8.370 nan 0.000 0.465 50 R N 0.037 120.561 120.500 0.040 0.000 2.083 50 R HA -0.140 4.200 4.340 0.000 0.000 0.237 50 R C 1.742 178.095 176.300 0.088 0.000 1.137 50 R CA 0.964 57.097 56.100 0.054 0.000 0.951 50 R CB -0.235 30.101 30.300 0.060 0.000 0.851 50 R HN 0.142 nan 8.270 nan 0.000 0.434 51 L N 0.871 122.157 121.223 0.106 0.000 2.093 51 L HA -0.085 4.255 4.340 0.000 0.000 0.208 51 L C 2.170 179.109 176.870 0.115 0.000 1.085 51 L CA 1.434 56.375 54.840 0.168 0.000 0.755 51 L CB -0.586 41.556 42.059 0.139 0.000 0.904 51 L HN 0.275 nan 8.230 nan 0.000 0.435 52 I N -1.614 118.984 120.570 0.046 0.000 2.162 52 I HA -0.256 3.914 4.170 0.000 0.000 0.238 52 I C 2.417 178.487 176.117 -0.078 0.000 1.076 52 I CA 0.964 62.260 61.300 -0.006 0.000 1.353 52 I CB -0.359 37.640 38.000 -0.002 0.000 1.063 52 I HN 0.109 nan 8.210 nan 0.000 0.408 53 S N 0.879 116.541 115.700 -0.063 0.000 2.365 53 S HA -0.184 4.286 4.470 0.000 0.000 0.225 53 S C 2.092 176.577 174.600 -0.192 0.000 1.039 53 S CA 1.633 59.774 58.200 -0.100 0.000 1.033 53 S CB -0.909 62.262 63.200 -0.049 0.000 0.887 53 S HN 0.661 nan 8.310 nan 0.000 0.447 54 G N 1.063 109.753 108.800 -0.184 0.000 2.402 54 G HA2 -0.016 3.944 3.960 0.000 0.000 0.216 54 G HA3 -0.016 3.944 3.960 0.000 0.000 0.216 54 G C 1.555 175.804 174.900 -1.085 0.000 1.162 54 G CA 0.885 45.734 45.100 -0.418 0.000 0.777 54 G HN 0.587 nan 8.290 nan 0.000 0.539 55 A N 1.168 123.501 122.820 -0.811 0.000 1.902 55 A HA 0.291 4.611 4.320 0.000 0.000 0.217 55 A C 2.810 180.072 177.584 -0.537 0.000 1.181 55 A CA 2.173 53.808 52.037 -0.670 0.000 0.623 55 A CB -0.759 18.155 19.000 -0.144 0.000 0.818 55 A HN 0.737 nan 8.150 nan 0.000 0.443 56 A N 0.082 122.617 122.820 -0.475 0.000 1.877 56 A HA -0.219 4.102 4.320 0.000 0.000 0.216 56 A C 2.023 179.033 177.584 -0.956 0.000 1.186 56 A CA 1.660 53.310 52.037 -0.645 0.000 0.620 56 A CB -0.751 17.970 19.000 -0.465 0.000 0.822 56 A HN 0.617 nan 8.150 nan 0.000 0.443 57 N N -0.111 118.215 118.700 -0.625 0.000 2.289 57 N HA -0.103 4.638 4.740 0.000 0.000 0.184 57 N C 1.885 177.158 175.510 -0.395 0.000 1.016 57 N CA 1.023 53.809 53.050 -0.439 0.000 0.872 57 N CB -0.140 38.200 38.487 -0.244 0.000 0.973 57 N HN 0.490 nan 8.380 nan 0.000 0.433 58 A N 0.652 123.179 122.820 -0.487 0.000 1.898 58 A HA -0.062 4.258 4.320 0.000 0.000 0.216 58 A C 2.449 179.897 177.584 -0.227 0.000 1.181 58 A CA 0.959 52.801 52.037 -0.324 0.000 0.620 58 A CB -0.668 18.131 19.000 -0.335 0.000 0.819 58 A HN 0.090 nan 8.150 nan 0.000 0.442 59 V N -0.834 118.904 119.914 -0.293 0.000 2.255 59 V HA -0.290 3.830 4.120 0.000 0.000 0.247 59 V C 2.450 178.509 176.094 -0.058 0.000 1.051 59 V CA 2.060 64.277 62.300 -0.138 0.000 1.018 59 V CB -1.172 30.484 31.823 -0.278 0.000 0.641 59 V HN 0.661 nan 8.190 nan 0.000 0.445 60 Y N 0.537 120.747 120.300 -0.151 0.000 2.352 60 Y HA -0.100 4.450 4.550 0.000 0.000 0.292 60 Y C 2.768 178.593 175.900 -0.126 0.000 1.136 60 Y CA 0.834 58.836 58.100 -0.164 0.000 1.227 60 Y CB -1.233 37.125 38.460 -0.170 0.000 0.991 60 Y HN 0.207 nan 8.280 nan 0.000 0.545 61 S N -0.426 115.273 115.700 -0.002 0.000 2.395 61 S HA -0.108 4.362 4.470 0.000 0.000 0.225 61 S C 2.009 176.555 174.600 -0.090 0.000 1.027 61 S CA 1.144 59.321 58.200 -0.038 0.000 0.965 61 S CB -0.051 63.115 63.200 -0.056 0.000 0.812 61 S HN 0.241 nan 8.310 nan 0.000 0.482 62 K N 1.029 121.327 120.400 -0.169 0.000 2.155 62 K HA 0.090 4.410 4.320 0.000 0.000 0.203 62 K C -0.349 175.945 176.600 -0.510 0.000 1.052 62 K CA 0.994 57.045 56.287 -0.394 0.000 0.948 62 K CB -0.106 32.075 32.500 -0.531 0.000 0.728 62 K HN 0.272 nan 8.250 nan 0.000 0.448 63 F N 0.332 120.282 119.950 -0.000 0.000 2.523 63 F HA 0.358 4.885 4.527 -0.000 0.000 0.322 63 F C -2.063 173.634 175.800 -0.171 0.000 1.361 63 F CA -2.488 55.505 58.000 -0.012 0.000 1.151 63 F CB 1.519 40.451 39.000 -0.114 0.000 1.391 63 F HN -0.032 nan 8.300 nan 0.000 0.566 64 P HA -0.246 nan 4.420 nan 0.000 0.218 64 P C 1.594 178.866 177.300 -0.047 0.000 1.146 64 P CA 1.487 64.588 63.100 0.001 0.000 0.813 64 P CB -0.239 31.479 31.700 0.030 0.000 0.778 65 Y N -0.509 119.785 120.300 -0.009 0.000 2.315 65 Y HA -0.188 4.364 4.550 0.002 0.000 0.288 65 Y C 1.960 177.729 175.900 -0.218 0.000 1.154 65 Y CA 1.555 59.599 58.100 -0.094 0.000 1.229 65 Y CB -2.511 35.922 38.460 -0.045 0.000 0.980 65 Y HN -0.024 nan 8.280 nan 0.000 0.540 66 T N -4.176 109.926 114.554 -0.754 0.000 3.051 66 T HA -0.079 4.271 4.350 0.000 0.000 0.269 66 T C 1.409 175.860 174.700 -0.415 0.000 1.127 66 T CA 1.353 63.085 62.100 -0.614 0.000 1.107 66 T CB -0.746 67.609 68.868 -0.855 0.000 0.898 66 T HN 0.435 nan 8.240 nan 0.000 0.517 67 T N 1.152 115.479 114.554 -0.379 0.000 3.044 67 T HA 0.188 4.538 4.350 0.000 0.000 0.250 67 T C 1.782 176.345 174.700 -0.229 0.000 1.081 67 T CA 0.316 62.204 62.100 -0.354 0.000 1.040 67 T CB 0.073 68.731 68.868 -0.350 0.000 0.962 67 T HN 0.503 nan 8.240 nan 0.000 0.506 68 Q N -0.453 119.226 119.800 -0.202 0.000 2.422 68 Q HA 0.356 4.696 4.340 0.000 0.000 0.255 68 Q C 0.311 176.220 176.000 -0.152 0.000 0.864 68 Q CA 0.030 55.748 55.803 -0.141 0.000 0.968 68 Q CB 0.542 29.224 28.738 -0.094 0.000 1.130 68 Q HN 0.409 nan 8.270 nan 0.000 0.556 69 M N 2.873 122.313 119.600 -0.267 0.000 2.219 69 M HA 0.187 4.668 4.480 0.000 0.000 0.353 69 M C -2.297 173.909 176.300 -0.155 0.000 1.304 69 M CA -1.640 53.467 55.300 -0.323 0.000 1.115 69 M CB 0.486 32.627 32.600 -0.765 0.000 1.664 69 M HN -0.157 nan 8.290 nan 0.000 0.459 70 P HA 0.444 nan 4.420 nan 0.000 0.275 70 P C -0.320 177.110 177.300 0.217 0.000 1.228 70 P CA 0.046 63.197 63.100 0.084 0.000 0.786 70 P CB 0.855 32.585 31.700 0.049 0.000 0.927 71 G N 3.014 111.925 108.800 0.186 0.000 2.428 71 G HA2 -0.034 3.926 3.960 0.000 0.000 0.681 71 G HA3 -0.034 3.926 3.960 0.000 0.000 0.681 71 G C -2.421 172.558 174.900 0.132 0.000 1.340 71 G CA -0.656 44.548 45.100 0.173 0.000 0.915 71 G HN 0.302 nan 8.290 nan 0.000 0.645 72 P HA -0.064 nan 4.420 nan 0.000 0.222 72 P C 1.201 178.501 177.300 -0.001 0.000 1.147 72 P CA 1.382 64.508 63.100 0.043 0.000 0.790 72 P CB -0.007 31.728 31.700 0.059 0.000 0.780 73 N N -1.395 117.252 118.700 -0.088 0.000 2.398 73 N HA -0.063 4.677 4.740 0.000 0.000 0.188 73 N C 0.185 175.498 175.510 -0.329 0.000 1.122 73 N CA -0.087 52.872 53.050 -0.153 0.000 0.866 73 N CB -0.478 37.932 38.487 -0.129 0.000 0.970 73 N HN 0.209 nan 8.380 nan 0.000 0.462 74 Y N 0.223 120.539 120.300 0.027 0.000 2.545 74 Y HA 0.325 4.875 4.550 -0.000 0.000 0.324 74 Y C 1.308 177.108 175.900 -0.167 0.000 1.220 74 Y CA -1.097 56.937 58.100 -0.111 0.000 1.290 74 Y CB 1.211 39.609 38.460 -0.103 0.000 1.355 74 Y HN -0.141 nan 8.280 nan 0.000 0.516 75 S N -0.035 115.608 115.700 -0.094 0.000 2.763 75 S HA -0.024 4.447 4.470 0.000 0.000 0.237 75 S C 0.835 175.293 174.600 -0.236 0.000 0.966 75 S CA 0.227 58.285 58.200 -0.237 0.000 1.017 75 S CB -0.673 62.215 63.200 -0.519 0.000 0.780 75 S HN 0.626 nan 8.310 nan 0.000 0.476 76 S N 0.407 116.041 115.700 -0.110 0.000 2.597 76 S HA 0.151 4.621 4.470 0.000 0.000 0.224 76 S C 0.595 175.151 174.600 -0.073 0.000 0.955 76 S CA -0.455 57.678 58.200 -0.110 0.000 0.933 76 S CB 0.118 63.279 63.200 -0.065 0.000 0.788 76 S HN 0.394 nan 8.310 nan 0.000 0.488 77 T N -1.058 113.457 114.554 -0.066 0.000 2.907 77 T HA 0.717 5.067 4.350 0.000 0.000 0.292 77 T C 1.154 175.822 174.700 -0.053 0.000 1.043 77 T CA -0.095 61.979 62.100 -0.043 0.000 1.003 77 T CB 1.456 70.316 68.868 -0.014 0.000 1.084 77 T HN 0.094 nan 8.240 nan 0.000 0.483 78 A N 2.946 125.742 122.820 -0.040 0.000 1.883 78 A HA 0.064 4.384 4.320 0.000 0.000 0.217 78 A C 2.218 179.785 177.584 -0.030 0.000 1.186 78 A CA 1.739 53.755 52.037 -0.035 0.000 0.624 78 A CB -1.037 17.948 19.000 -0.025 0.000 0.822 78 A HN 0.874 nan 8.150 nan 0.000 0.444 79 I N -0.374 120.182 120.570 -0.023 0.000 2.226 79 I HA -0.210 3.960 4.170 0.000 0.000 0.245 79 I C 2.709 178.812 176.117 -0.024 0.000 1.100 79 I CA 1.160 62.449 61.300 -0.019 0.000 1.374 79 I CB -0.660 37.333 38.000 -0.011 0.000 1.057 79 I HN 0.408 nan 8.210 nan 0.000 0.413 80 G N 0.831 109.615 108.800 -0.027 0.000 2.418 80 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 80 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 80 G C 1.740 176.617 174.900 -0.039 0.000 1.158 80 G CA 0.567 45.647 45.100 -0.033 0.000 0.771 80 G HN 0.321 nan 8.290 nan 0.000 0.545 81 K N 0.527 120.897 120.400 -0.050 0.000 2.097 81 K HA 0.090 4.410 4.320 0.000 0.000 0.205 81 K C 2.950 179.554 176.600 0.008 0.000 1.050 81 K CA 0.864 57.138 56.287 -0.020 0.000 0.938 81 K CB -0.172 32.301 32.500 -0.045 0.000 0.718 81 K HN 0.272 nan 8.250 nan 0.000 0.442 82 A N 2.030 124.841 122.820 -0.016 0.000 1.858 82 A HA -0.191 4.129 4.320 0.000 0.000 0.216 82 A C 1.932 179.492 177.584 -0.039 0.000 1.190 82 A CA 1.520 53.542 52.037 -0.025 0.000 0.617 82 A CB -0.304 18.680 19.000 -0.027 0.000 0.827 82 A HN 0.167 nan 8.150 nan 0.000 0.443 83 K N -0.953 119.426 120.400 -0.035 0.000 2.097 83 K HA -0.161 4.159 4.320 0.000 0.000 0.206 83 K C 2.177 178.765 176.600 -0.021 0.000 1.049 83 K CA 1.279 57.541 56.287 -0.042 0.000 0.933 83 K CB -0.535 31.947 32.500 -0.029 0.000 0.717 83 K HN 0.612 nan 8.250 nan 0.000 0.442 84 C N 0.823 120.126 119.300 0.005 0.000 2.436 84 C HA -0.062 4.398 4.460 0.000 0.000 0.277 84 C C 2.861 177.847 174.990 -0.006 0.000 1.241 84 C CA 1.231 60.262 59.018 0.022 0.000 1.721 84 C CB -0.881 26.881 27.740 0.038 0.000 2.043 84 C HN 0.533 nan 8.230 nan 0.000 0.472 85 A N 0.659 123.464 122.820 -0.024 0.000 1.908 85 A HA -0.224 4.096 4.320 0.000 0.000 0.218 85 A C 2.413 179.945 177.584 -0.088 0.000 1.181 85 A CA 1.934 53.938 52.037 -0.055 0.000 0.627 85 A CB -0.869 18.105 19.000 -0.044 0.000 0.818 85 A HN 0.766 nan 8.150 nan 0.000 0.445 86 R N -0.264 120.150 120.500 -0.143 0.000 2.080 86 R HA -0.209 4.131 4.340 0.000 0.000 0.236 86 R C 1.532 177.539 176.300 -0.488 0.000 1.137 86 R CA 2.162 58.065 56.100 -0.327 0.000 0.943 86 R CB -0.551 29.550 30.300 -0.333 0.000 0.846 86 R HN 0.445 nan 8.270 nan 0.000 0.431 87 D N 0.408 120.665 120.400 -0.237 0.000 2.123 87 D HA -0.167 4.473 4.640 0.000 0.000 0.196 87 D C 1.908 178.368 176.300 0.267 0.000 0.992 87 D CA 1.395 55.419 54.000 0.039 0.000 0.833 87 D CB -0.184 40.831 40.800 0.358 0.000 0.954 87 D HN 0.372 nan 8.370 nan 0.000 0.455 88 I N 0.414 121.100 120.570 0.194 0.000 2.439 88 I HA -0.092 4.078 4.170 0.000 0.000 0.251 88 I C 2.441 178.669 176.117 0.186 0.000 1.139 88 I CA 1.021 62.452 61.300 0.218 0.000 1.438 88 I CB -0.258 37.779 38.000 0.062 0.000 1.085 88 I HN 0.011 nan 8.210 nan 0.000 0.427 89 G N 0.002 108.841 108.800 0.064 0.000 2.422 89 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 89 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 89 G C 1.445 176.435 174.900 0.151 0.000 1.140 89 G CA 0.405 45.537 45.100 0.054 0.000 0.775 89 G HN 0.210 nan 8.290 nan 0.000 0.545 90 Y N 0.047 120.390 120.300 0.072 0.000 2.145 90 Y HA -0.043 4.507 4.550 0.000 0.000 0.286 90 Y C 2.595 178.479 175.900 -0.027 0.000 1.145 90 Y CA 0.159 58.255 58.100 -0.007 0.000 1.148 90 Y CB -1.155 37.285 38.460 -0.033 0.000 0.981 90 Y HN 0.265 nan 8.280 nan 0.000 0.507 91 Y N -0.836 119.578 120.300 0.191 0.000 2.128 91 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 91 Y C 2.527 178.476 175.900 0.082 0.000 1.154 91 Y CA 1.532 59.706 58.100 0.125 0.000 1.149 91 Y CB -0.915 37.628 38.460 0.139 0.000 0.976 91 Y HN 0.070 nan 8.280 nan 0.000 0.505 92 L N 0.094 121.457 121.223 0.234 0.000 2.046 92 L HA -0.200 4.140 4.340 0.000 0.000 0.208 92 L C 2.485 179.363 176.870 0.012 0.000 1.077 92 L CA 1.664 56.581 54.840 0.129 0.000 0.747 92 L CB -0.537 41.587 42.059 0.108 0.000 0.896 92 L HN 0.050 nan 8.230 nan 0.000 0.432 93 R N -1.417 119.049 120.500 -0.057 0.000 2.082 93 R HA -0.188 4.152 4.340 0.000 0.000 0.234 93 R C 2.185 178.171 176.300 -0.524 0.000 1.136 93 R CA 2.088 58.004 56.100 -0.307 0.000 0.935 93 R CB -0.252 29.869 30.300 -0.298 0.000 0.842 93 R HN 0.300 nan 8.270 nan 0.000 0.430 94 M N -0.029 119.399 119.600 -0.288 0.000 2.202 94 M HA -0.134 4.346 4.480 0.000 0.000 0.262 94 M C 2.254 178.521 176.300 -0.054 0.000 1.063 94 M CA 1.240 56.467 55.300 -0.122 0.000 1.097 94 M CB -0.711 31.882 32.600 -0.011 0.000 1.382 94 M HN 0.049 nan 8.290 nan 0.000 0.413 95 V N 0.631 120.534 119.914 -0.017 0.000 2.358 95 V HA -0.233 3.887 4.120 0.000 0.000 0.246 95 V C 2.676 178.754 176.094 -0.026 0.000 1.047 95 V CA 2.228 64.540 62.300 0.021 0.000 1.035 95 V CB -1.367 30.533 31.823 0.129 0.000 0.658 95 V HN 0.610 nan 8.190 nan 0.000 0.452 96 T N -2.348 112.180 114.554 -0.043 0.000 2.821 96 T HA -0.230 4.120 4.350 0.000 0.000 0.267 96 T C 1.884 176.633 174.700 0.081 0.000 1.046 96 T CA 1.491 63.591 62.100 0.001 0.000 1.139 96 T CB -0.525 68.333 68.868 -0.016 0.000 0.871 96 T HN 0.373 nan 8.240 nan 0.000 0.454 97 Y N 1.395 121.676 120.300 -0.031 0.000 2.145 97 Y HA -0.018 4.532 4.550 0.000 0.000 0.286 97 Y C 3.233 179.047 175.900 -0.142 0.000 1.145 97 Y CA -0.572 57.500 58.100 -0.048 0.000 1.148 97 Y CB -1.492 36.969 38.460 0.002 0.000 0.981 97 Y HN 0.352 nan 8.280 nan 0.000 0.507 98 C N -0.258 118.976 119.300 -0.110 0.000 2.413 98 C HA -0.170 4.291 4.460 0.000 0.000 0.277 98 C C 2.915 177.626 174.990 -0.465 0.000 1.265 98 C CA 0.620 59.358 59.018 -0.468 0.000 1.752 98 C CB -1.558 25.570 27.740 -1.020 0.000 1.998 98 C HN 0.467 nan 8.230 nan 0.000 0.489 99 L N 0.219 121.289 121.223 -0.256 0.000 2.056 99 L HA -0.116 4.225 4.340 0.000 0.000 0.207 99 L C 2.626 179.501 176.870 0.008 0.000 1.078 99 L CA 1.193 56.015 54.840 -0.029 0.000 0.749 99 L CB -0.624 41.468 42.059 0.055 0.000 0.901 99 L HN 0.173 nan 8.230 nan 0.000 0.433 100 V N -0.247 119.677 119.914 0.016 0.000 2.407 100 V HA -0.209 3.911 4.120 0.000 0.000 0.248 100 V C 2.180 178.277 176.094 0.006 0.000 1.055 100 V CA 1.837 64.155 62.300 0.030 0.000 1.049 100 V CB -0.194 31.661 31.823 0.053 0.000 0.662 100 V HN 0.499 nan 8.190 nan 0.000 0.455 101 V N -2.042 117.852 119.914 -0.032 0.000 3.647 101 V HA 0.557 4.678 4.120 0.000 0.000 0.279 101 V C 1.408 177.481 176.094 -0.036 0.000 1.314 101 V CA 0.684 62.959 62.300 -0.041 0.000 1.125 101 V CB -0.345 31.434 31.823 -0.072 0.000 0.907 101 V HN 0.735 nan 8.190 nan 0.000 0.434 102 G N -0.718 108.072 108.800 -0.017 0.000 2.160 102 G HA2 0.136 4.096 3.960 0.000 0.000 0.244 102 G HA3 0.136 4.096 3.960 0.000 0.000 0.244 102 G C 0.444 175.382 174.900 0.063 0.000 1.022 102 G CA 0.222 45.353 45.100 0.051 0.000 0.741 102 G HN 1.828 nan 8.290 nan 0.000 0.508 103 G N -2.323 106.471 108.800 -0.011 0.000 2.646 103 G HA2 0.701 4.661 3.960 0.000 0.000 0.291 103 G HA3 0.701 4.661 3.960 0.000 0.000 0.291 103 G C 0.575 175.381 174.900 -0.156 0.000 1.445 103 G CA 0.676 45.768 45.100 -0.014 0.000 0.814 103 G HN 1.142 nan 8.290 nan 0.000 0.495 104 T N -1.546 112.922 114.554 -0.143 0.000 3.163 104 T HA 0.126 4.476 4.350 0.000 0.000 0.260 104 T C 2.348 176.932 174.700 -0.194 0.000 1.156 104 T CA 1.457 63.396 62.100 -0.267 0.000 1.072 104 T CB -0.006 68.513 68.868 -0.582 0.000 0.937 104 T HN 1.053 nan 8.240 nan 0.000 0.528 105 G N 2.972 111.668 108.800 -0.173 0.000 2.574 105 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 105 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 105 G C -0.603 174.138 174.900 -0.264 0.000 1.173 105 G CA 0.976 45.967 45.100 -0.181 0.000 0.772 105 G HN 0.462 nan 8.290 nan 0.000 0.585 106 P HA -0.119 nan 4.420 nan 0.000 0.214 106 P C 2.159 179.297 177.300 -0.271 0.000 1.163 106 P CA 1.245 64.116 63.100 -0.383 0.000 0.883 106 P CB -0.166 31.500 31.700 -0.057 0.000 0.788 107 M N -0.720 118.829 119.600 -0.085 0.000 2.108 107 M HA -0.187 4.293 4.480 0.000 0.000 0.261 107 M C 1.270 177.559 176.300 -0.018 0.000 1.066 107 M CA 1.929 57.225 55.300 -0.006 0.000 1.107 107 M CB -0.527 32.112 32.600 0.065 0.000 1.356 107 M HN -0.129 nan 8.290 nan 0.000 0.406 108 D N 0.292 120.672 120.400 -0.034 0.000 2.117 108 D HA -0.147 4.494 4.640 0.000 0.000 0.198 108 D C 1.528 177.782 176.300 -0.078 0.000 0.982 108 D CA 1.333 55.328 54.000 -0.009 0.000 0.828 108 D CB -0.428 40.373 40.800 0.002 0.000 0.967 108 D HN 0.377 nan 8.370 nan 0.000 0.464 109 D N -0.527 119.749 120.400 -0.208 0.000 2.097 109 D HA -0.119 4.521 4.640 0.000 0.000 0.197 109 D C 1.870 178.124 176.300 -0.076 0.000 0.984 109 D CA 0.889 54.751 54.000 -0.230 0.000 0.826 109 D CB -0.178 40.329 40.800 -0.488 0.000 0.973 109 D HN 0.253 nan 8.370 nan 0.000 0.460 110 Y N -0.373 119.899 120.300 -0.047 0.000 2.420 110 Y HA 0.248 4.798 4.550 0.000 0.000 0.292 110 Y C 2.088 177.919 175.900 -0.115 0.000 1.119 110 Y CA 0.173 58.227 58.100 -0.078 0.000 1.229 110 Y CB -0.253 38.167 38.460 -0.067 0.000 1.026 110 Y HN -0.030 nan 8.280 nan 0.000 0.554 111 L N -2.266 118.969 121.223 0.019 0.000 2.713 111 L HA 0.122 4.463 4.340 0.000 0.000 0.223 111 L C 1.703 178.536 176.870 -0.062 0.000 1.040 111 L CA 0.346 55.139 54.840 -0.078 0.000 0.894 111 L CB -0.165 41.782 42.059 -0.187 0.000 1.361 111 L HN -0.194 nan 8.230 nan 0.000 0.490 112 V N 1.364 121.264 119.914 -0.024 0.000 2.358 112 V HA 0.004 4.124 4.120 0.000 0.000 0.246 112 V C 1.446 177.536 176.094 -0.006 0.000 1.047 112 V CA 1.026 63.322 62.300 -0.008 0.000 1.035 112 V CB -1.006 30.837 31.823 0.034 0.000 0.658 112 V HN 0.416 nan 8.190 nan 0.000 0.452 113 A N 0.332 123.151 122.820 -0.002 0.000 2.476 113 A HA 0.451 4.771 4.320 0.000 0.000 0.275 113 A C 1.451 179.036 177.584 0.002 0.000 1.133 113 A CA 0.793 52.830 52.037 0.001 0.000 0.797 113 A CB -0.803 18.197 19.000 -0.000 0.000 1.081 113 A HN 1.251 nan 8.150 nan 0.000 0.510 114 G N 1.526 110.328 108.800 0.005 0.000 2.232 114 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 114 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 114 G C 1.016 175.925 174.900 0.014 0.000 0.996 114 G CA 0.275 45.382 45.100 0.012 0.000 0.626 114 G HN 0.657 nan 8.290 nan 0.000 0.509 115 L N 0.427 121.651 121.223 0.001 0.000 1.971 115 L HA -0.105 4.235 4.340 0.000 0.000 0.215 115 L C 2.755 179.630 176.870 0.010 0.000 1.072 115 L CA 2.715 57.553 54.840 -0.002 0.000 0.758 115 L CB -0.526 41.522 42.059 -0.019 0.000 0.889 115 L HN 0.509 nan 8.230 nan 0.000 0.433 116 E N -0.359 119.843 120.200 0.003 0.000 2.114 116 E HA -0.298 4.052 4.350 0.000 0.000 0.199 116 E C 1.941 178.547 176.600 0.010 0.000 1.008 116 E CA 1.992 58.393 56.400 0.001 0.000 0.810 116 E CB 0.052 29.749 29.700 -0.005 0.000 0.739 116 E HN 0.497 nan 8.360 nan 0.000 0.456 117 E N 0.105 120.315 120.200 0.016 0.000 2.047 117 E HA -0.173 4.177 4.350 0.000 0.000 0.191 117 E C 2.208 178.838 176.600 0.051 0.000 0.987 117 E CA 1.367 57.779 56.400 0.019 0.000 0.799 117 E CB -0.267 29.445 29.700 0.020 0.000 0.752 117 E HN 0.491 nan 8.360 nan 0.000 0.449 118 I N -1.068 119.559 120.570 0.095 0.000 2.315 118 I HA -0.164 4.006 4.170 0.000 0.000 0.248 118 I C 1.551 177.805 176.117 0.229 0.000 1.117 118 I CA 1.533 62.963 61.300 0.216 0.000 1.404 118 I CB -0.293 37.833 38.000 0.210 0.000 1.071 118 I HN -0.042 nan 8.210 nan 0.000 0.419 119 N N 0.712 119.481 118.700 0.115 0.000 2.331 119 N HA -0.046 4.694 4.740 0.000 0.000 0.180 119 N C 1.971 177.510 175.510 0.047 0.000 1.019 119 N CA 0.497 53.602 53.050 0.092 0.000 0.881 119 N CB -0.057 38.446 38.487 0.027 0.000 0.972 119 N HN 0.366 nan 8.380 nan 0.000 0.435 120 R N 0.372 120.881 120.500 0.016 0.000 2.062 120 R HA -0.018 4.323 4.340 0.000 0.000 0.231 120 R C 2.094 178.364 176.300 -0.050 0.000 1.136 120 R CA 1.494 57.581 56.100 -0.022 0.000 0.948 120 R CB -0.366 29.916 30.300 -0.030 0.000 0.845 120 R HN 0.162 nan 8.270 nan 0.000 0.430 121 T N 0.401 114.905 114.554 -0.083 0.000 2.720 121 T HA -0.143 4.208 4.350 0.000 0.000 0.268 121 T C 1.114 175.560 174.700 -0.423 0.000 1.037 121 T CA 1.403 63.340 62.100 -0.271 0.000 1.144 121 T CB -0.183 68.487 68.868 -0.329 0.000 0.864 121 T HN 0.119 nan 8.240 nan 0.000 0.444 122 F N 0.932 120.883 119.950 0.002 0.000 2.693 122 F HA 0.292 4.819 4.527 0.000 0.000 0.303 122 F C 0.884 176.680 175.800 -0.006 0.000 1.097 122 F CA -0.389 57.615 58.000 0.007 0.000 1.330 122 F CB -0.410 38.609 39.000 0.031 0.000 1.067 122 F HN 0.109 nan 8.300 nan 0.000 0.565 123 E N 0.913 121.155 120.200 0.070 0.000 2.360 123 E HA -0.226 4.125 4.350 0.000 0.000 0.238 123 E C -0.580 176.002 176.600 -0.029 0.000 1.186 123 E CA 0.023 56.427 56.400 0.006 0.000 0.719 123 E CB -1.664 28.039 29.700 0.005 0.000 1.236 123 E HN 0.374 nan 8.360 nan 0.000 0.386 124 L N 0.405 121.625 121.223 -0.004 0.000 2.312 124 L HA 0.354 4.695 4.340 0.000 0.000 0.281 124 L C 0.705 177.330 176.870 -0.408 0.000 1.070 124 L CA -0.440 54.346 54.840 -0.089 0.000 0.805 124 L CB 1.676 43.880 42.059 0.241 0.000 1.174 124 L HN -0.025 nan 8.230 nan 0.000 0.434 125 S N 2.662 117.651 115.700 -1.186 0.000 2.499 125 S HA 0.334 4.804 4.470 0.000 0.000 0.279 125 S C -1.671 172.660 174.600 -0.449 0.000 1.219 125 S CA -1.452 56.176 58.200 -0.954 0.000 1.062 125 S CB 1.373 63.675 63.200 -1.497 0.000 0.978 125 S HN 0.357 nan 8.310 nan 0.000 0.489 126 P HA -0.069 nan 4.420 nan 0.000 0.218 126 P C 1.211 178.528 177.300 0.029 0.000 1.148 126 P CA 1.017 64.131 63.100 0.022 0.000 0.822 126 P CB 0.088 31.777 31.700 -0.019 0.000 0.784 127 S N -1.862 113.766 115.700 -0.121 0.000 2.399 127 S HA -0.148 4.322 4.470 0.000 0.000 0.231 127 S C 1.490 176.138 174.600 0.080 0.000 1.022 127 S CA 0.844 59.033 58.200 -0.020 0.000 0.983 127 S CB -0.950 62.207 63.200 -0.071 0.000 0.803 127 S HN 0.228 nan 8.310 nan 0.000 0.480 128 W N 1.162 122.323 121.300 -0.231 0.000 2.355 128 W HA -0.000 4.660 4.660 0.001 0.000 0.309 128 W C 1.979 178.340 176.519 -0.265 0.000 1.206 128 W CA 0.169 57.314 57.345 -0.333 0.000 1.284 128 W CB -1.602 27.537 29.460 -0.535 0.000 1.145 128 W HN 0.395 nan 8.180 nan 0.000 0.502 129 Y N -0.228 120.146 120.300 0.123 0.000 2.314 129 Y HA -0.090 4.460 4.550 0.000 0.000 0.293 129 Y C 2.463 178.300 175.900 -0.105 0.000 1.129 129 Y CA 1.010 59.068 58.100 -0.071 0.000 1.201 129 Y CB -1.084 37.252 38.460 -0.208 0.000 0.999 129 Y HN -0.167 nan 8.280 nan 0.000 0.541 130 I N -0.156 120.490 120.570 0.127 0.000 2.226 130 I HA -0.271 3.900 4.170 0.000 0.000 0.245 130 I C 2.455 178.633 176.117 0.100 0.000 1.100 130 I CA 1.561 62.914 61.300 0.088 0.000 1.374 130 I CB -0.216 37.845 38.000 0.102 0.000 1.057 130 I HN 0.156 nan 8.210 nan 0.000 0.413 131 E N 1.462 121.755 120.200 0.156 0.000 2.085 131 E HA -0.223 4.128 4.350 0.000 0.000 0.194 131 E C 2.111 178.762 176.600 0.085 0.000 0.994 131 E CA 1.819 58.309 56.400 0.150 0.000 0.801 131 E CB -0.224 29.633 29.700 0.262 0.000 0.743 131 E HN 0.422 nan 8.360 nan 0.000 0.453 132 A N 0.388 123.229 122.820 0.035 0.000 1.883 132 A HA -0.163 4.157 4.320 0.000 0.000 0.217 132 A C 2.356 179.981 177.584 0.068 0.000 1.186 132 A CA 1.729 53.768 52.037 0.003 0.000 0.624 132 A CB -0.839 18.131 19.000 -0.051 0.000 0.822 132 A HN 0.338 nan 8.150 nan 0.000 0.444 133 L N -1.314 119.932 121.223 0.038 0.000 2.093 133 L HA -0.146 4.194 4.340 0.000 0.000 0.208 133 L C 2.537 179.447 176.870 0.066 0.000 1.085 133 L CA 1.577 56.451 54.840 0.057 0.000 0.755 133 L CB -0.424 41.656 42.059 0.036 0.000 0.904 133 L HN 0.209 nan 8.230 nan 0.000 0.435 134 K N -0.137 120.302 120.400 0.064 0.000 2.063 134 K HA -0.235 4.085 4.320 0.000 0.000 0.208 134 K C 2.076 178.690 176.600 0.024 0.000 1.048 134 K CA 1.509 57.820 56.287 0.041 0.000 0.928 134 K CB -0.523 32.009 32.500 0.052 0.000 0.713 134 K HN 0.244 nan 8.250 nan 0.000 0.442 135 Y N 0.473 120.746 120.300 -0.045 0.000 2.145 135 Y HA -0.129 4.421 4.550 0.000 0.000 0.286 135 Y C 1.634 177.484 175.900 -0.083 0.000 1.145 135 Y CA 1.746 59.808 58.100 -0.064 0.000 1.148 135 Y CB -0.094 38.328 38.460 -0.063 0.000 0.981 135 Y HN -0.006 nan 8.280 nan 0.000 0.507 136 I N 0.173 120.777 120.570 0.058 0.000 2.361 136 I HA -0.281 3.889 4.170 0.000 0.000 0.251 136 I C 2.455 178.419 176.117 -0.256 0.000 1.133 136 I CA 1.556 62.841 61.300 -0.025 0.000 1.413 136 I CB -0.404 37.666 38.000 0.117 0.000 1.073 136 I HN 0.169 nan 8.210 nan 0.000 0.424 137 K N 1.128 121.394 120.400 -0.223 0.000 2.025 137 K HA -0.141 4.179 4.320 0.000 0.000 0.207 137 K C 1.742 177.981 176.600 -0.601 0.000 1.049 137 K CA 1.430 57.504 56.287 -0.355 0.000 0.933 137 K CB 0.030 32.476 32.500 -0.090 0.000 0.714 137 K HN 0.194 nan 8.250 nan 0.000 0.438 138 N N 1.332 119.800 118.700 -0.386 0.000 2.571 138 N HA -0.100 4.641 4.740 0.000 0.000 0.189 138 N C -0.350 174.920 175.510 -0.400 0.000 1.154 138 N CA 0.987 53.834 53.050 -0.338 0.000 0.907 138 N CB -0.035 38.305 38.487 -0.245 0.000 0.977 138 N HN 0.455 nan 8.380 nan 0.000 0.449 139 N N -1.870 116.524 118.700 -0.510 0.000 2.453 139 N HA 0.000 4.741 4.740 0.000 0.000 0.267 139 N C 0.435 175.829 175.510 -0.194 0.000 1.482 139 N CA -0.401 52.440 53.050 -0.348 0.000 0.841 139 N CB -0.877 37.364 38.487 -0.411 0.000 1.408 139 N HN 0.296 nan 8.380 nan 0.000 0.490 140 H N -1.664 117.355 119.070 -0.086 0.000 2.462 140 H HA 0.227 4.783 4.556 0.001 0.000 0.292 140 H C 1.378 176.692 175.328 -0.024 0.000 1.049 140 H CA 0.682 56.710 56.048 -0.033 0.000 1.334 140 H CB 0.124 29.884 29.762 -0.004 0.000 1.404 140 H HN 0.361 nan 8.280 nan 0.000 0.544 141 G N 1.205 110.157 108.800 0.254 0.000 2.232 141 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 141 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 141 G C 0.306 175.274 174.900 0.114 0.000 0.996 141 G CA 0.151 45.328 45.100 0.129 0.000 0.626 141 G HN 0.269 nan 8.290 nan 0.000 0.509 142 L N 1.604 122.887 121.223 0.100 0.000 2.479 142 L HA 0.517 4.858 4.340 0.000 0.000 0.270 142 L C 1.096 177.976 176.870 0.015 0.000 1.236 142 L CA 0.654 55.476 54.840 -0.030 0.000 0.823 142 L CB 0.721 42.640 42.059 -0.233 0.000 1.098 142 L HN 0.555 nan 8.230 nan 0.000 0.500 143 S N -0.853 114.842 115.700 -0.008 0.000 2.651 143 S HA 0.831 5.301 4.470 0.000 0.000 0.279 143 S C 0.085 174.683 174.600 -0.003 0.000 1.148 143 S CA -0.389 57.816 58.200 0.008 0.000 0.837 143 S CB 1.413 64.620 63.200 0.012 0.000 1.138 143 S HN 1.209 nan 8.310 nan 0.000 0.478 144 G N 1.442 110.245 108.800 0.004 0.000 2.614 144 G HA2 -0.339 3.621 3.960 0.000 0.000 0.303 144 G HA3 -0.339 3.621 3.960 0.000 0.000 0.303 144 G C 0.108 175.006 174.900 -0.004 0.000 1.270 144 G CA 0.987 46.088 45.100 0.001 0.000 0.988 144 G HN 0.880 nan 8.290 nan 0.000 0.551 145 D N 0.229 120.626 120.400 -0.005 0.000 2.347 145 D HA 0.163 4.803 4.640 0.000 0.000 0.215 145 D C 2.543 178.835 176.300 -0.014 0.000 0.976 145 D CA 1.407 55.402 54.000 -0.008 0.000 0.884 145 D CB 0.096 40.895 40.800 -0.003 0.000 0.915 145 D HN 0.645 nan 8.370 nan 0.000 0.526 146 V N -1.893 118.009 119.914 -0.021 0.000 2.548 146 V HA -0.003 4.117 4.120 0.000 0.000 0.249 146 V C 2.185 178.234 176.094 -0.074 0.000 1.055 146 V CA 1.266 63.545 62.300 -0.035 0.000 1.065 146 V CB -0.728 31.072 31.823 -0.038 0.000 0.681 146 V HN 0.119 nan 8.190 nan 0.000 0.462 147 A N 0.791 123.567 122.820 -0.074 0.000 1.929 147 A HA -0.151 4.169 4.320 0.000 0.000 0.216 147 A C 2.217 179.779 177.584 -0.036 0.000 1.176 147 A CA 1.705 53.684 52.037 -0.096 0.000 0.628 147 A CB -0.874 18.119 19.000 -0.011 0.000 0.816 147 A HN 0.560 nan 8.150 nan 0.000 0.444 148 N N 0.001 118.689 118.700 -0.020 0.000 2.069 148 N HA -0.165 4.575 4.740 0.000 0.000 0.191 148 N C 1.667 177.156 175.510 -0.035 0.000 1.031 148 N CA 1.583 54.623 53.050 -0.017 0.000 0.852 148 N CB -0.223 38.253 38.487 -0.018 0.000 1.018 148 N HN 0.420 nan 8.380 nan 0.000 0.423 149 E N 0.825 121.006 120.200 -0.032 0.000 2.023 149 E HA -0.119 4.231 4.350 0.000 0.000 0.196 149 E C 1.911 178.519 176.600 0.014 0.000 1.003 149 E CA 1.190 57.576 56.400 -0.024 0.000 0.809 149 E CB -0.647 29.070 29.700 0.028 0.000 0.755 149 E HN 0.416 nan 8.360 nan 0.000 0.449 150 A N 1.786 124.621 122.820 0.025 0.000 1.940 150 A HA -0.204 4.116 4.320 0.000 0.000 0.219 150 A C 1.879 179.539 177.584 0.127 0.000 1.176 150 A CA 1.710 53.793 52.037 0.077 0.000 0.631 150 A CB -0.504 18.448 19.000 -0.080 0.000 0.814 150 A HN 0.159 nan 8.150 nan 0.000 0.446 151 N N -0.356 118.401 118.700 0.094 0.000 2.331 151 N HA -0.068 4.672 4.740 0.000 0.000 0.180 151 N C 1.588 177.131 175.510 0.055 0.000 1.019 151 N CA 1.644 54.766 53.050 0.120 0.000 0.881 151 N CB -0.710 37.842 38.487 0.107 0.000 0.972 151 N HN 0.496 nan 8.380 nan 0.000 0.435 152 T N 0.152 114.673 114.554 -0.055 0.000 2.777 152 T HA -0.084 4.266 4.350 0.000 0.000 0.266 152 T C 1.408 176.022 174.700 -0.143 0.000 1.040 152 T CA 1.051 63.052 62.100 -0.165 0.000 1.141 152 T CB -0.274 68.378 68.868 -0.360 0.000 0.868 152 T HN 0.231 nan 8.240 nan 0.000 0.444 153 Y N 0.602 120.964 120.300 0.103 0.000 2.286 153 Y HA 0.249 4.799 4.550 0.000 0.000 0.293 153 Y C 2.141 178.162 175.900 0.202 0.000 1.124 153 Y CA -0.437 57.747 58.100 0.141 0.000 1.178 153 Y CB -0.545 37.968 38.460 0.088 0.000 1.010 153 Y HN 0.178 nan 8.280 nan 0.000 0.536 154 I N -0.193 120.553 120.570 0.293 0.000 2.315 154 I HA -0.270 3.901 4.170 0.000 0.000 0.248 154 I C 1.631 177.867 176.117 0.198 0.000 1.117 154 I CA 1.377 62.823 61.300 0.243 0.000 1.404 154 I CB -0.212 37.911 38.000 0.205 0.000 1.071 154 I HN 0.135 nan 8.210 nan 0.000 0.419 155 D N -0.174 120.323 120.400 0.162 0.000 2.219 155 D HA -0.204 4.436 4.640 0.000 0.000 0.205 155 D C 1.826 178.217 176.300 0.152 0.000 0.970 155 D CA 0.987 55.062 54.000 0.125 0.000 0.851 155 D CB -0.141 40.712 40.800 0.087 0.000 0.943 155 D HN 0.355 nan 8.370 nan 0.000 0.488 156 Y N 1.808 122.165 120.300 0.095 0.000 2.145 156 Y HA -0.187 4.364 4.550 0.001 0.000 0.286 156 Y C 2.259 178.234 175.900 0.125 0.000 1.145 156 Y CA 1.670 59.834 58.100 0.107 0.000 1.148 156 Y CB -0.427 38.129 38.460 0.159 0.000 0.981 156 Y HN -0.052 nan 8.280 nan 0.000 0.507 157 A N 0.547 123.480 122.820 0.189 0.000 1.883 157 A HA -0.215 4.105 4.320 0.000 0.000 0.217 157 A C 2.338 179.957 177.584 0.058 0.000 1.186 157 A CA 2.211 54.342 52.037 0.156 0.000 0.624 157 A CB -1.230 17.962 19.000 0.320 0.000 0.822 157 A HN 0.586 nan 8.150 nan 0.000 0.444 158 I N -0.085 120.520 120.570 0.057 0.000 2.226 158 I HA -0.249 3.921 4.170 0.000 0.000 0.245 158 I C 2.166 178.275 176.117 -0.013 0.000 1.100 158 I CA 1.140 62.458 61.300 0.031 0.000 1.374 158 I CB -0.413 37.615 38.000 0.047 0.000 1.057 158 I HN 0.382 nan 8.210 nan 0.000 0.413 159 N N 0.153 118.821 118.700 -0.053 0.000 2.244 159 N HA -0.125 4.616 4.740 0.000 0.000 0.183 159 N C 1.763 177.189 175.510 -0.141 0.000 1.016 159 N CA 1.526 54.524 53.050 -0.086 0.000 0.866 159 N CB -0.150 38.285 38.487 -0.087 0.000 0.980 159 N HN 0.325 nan 8.380 nan 0.000 0.430 160 T N 1.484 115.898 114.554 -0.233 0.000 2.833 160 T HA -0.007 4.344 4.350 0.000 0.000 0.269 160 T C 1.895 176.549 174.700 -0.076 0.000 1.054 160 T CA 0.696 62.679 62.100 -0.196 0.000 1.135 160 T CB 0.052 68.776 68.868 -0.239 0.000 0.869 160 T HN 0.187 nan 8.240 nan 0.000 0.466 161 L N 0.234 121.435 121.223 -0.036 0.000 2.567 161 L HA 0.218 4.558 4.340 0.000 0.000 0.225 161 L C 0.876 177.742 176.870 -0.007 0.000 1.119 161 L CA 0.008 54.845 54.840 -0.005 0.000 0.871 161 L CB 0.179 42.254 42.059 0.027 0.000 1.036 161 L HN 0.074 nan 8.230 nan 0.000 0.459 162 S N 0.000 115.691 115.700 -0.015 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 162 S CB 0.000 63.201 63.200 0.002 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517