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 3g5g_1_I DATA FIRST_RESID 2 DATA SEQUENCE ESFLLSKVSF VIKKIRLEKG MTQEDLAYKS NLDRTYISGI ERNSRNLTIK DATA SEQUENCE SLELIMKGLE VSDVVFFEML IKEILKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.000 2 E C 0.000 176.643 176.600 0.072 0.000 0.000 2 E CA 0.000 56.429 56.400 0.049 0.000 0.000 2 E CB 0.000 29.728 29.700 0.047 0.000 0.000 3 S N 0.013 115.752 115.700 0.066 0.000 2.670 3 S HA 0.206 4.676 4.470 0.000 0.000 0.308 3 S C 1.054 175.718 174.600 0.107 0.000 1.232 3 S CA 0.358 58.612 58.200 0.089 0.000 1.126 3 S CB -0.833 62.406 63.200 0.065 0.000 0.897 3 S HN 0.748 nan 8.310 nan 0.000 0.508 4 F N 5.707 125.664 119.950 0.012 0.000 2.069 4 F HA -0.106 4.421 4.527 0.000 0.000 0.298 4 F C 1.820 177.629 175.800 0.015 0.000 1.113 4 F CA 1.780 59.784 58.000 0.006 0.000 1.214 4 F CB -0.215 38.785 39.000 -0.000 0.000 0.978 4 F HN 0.653 nan 8.300 nan 0.000 0.474 5 L N 0.002 121.256 121.223 0.051 0.000 2.042 5 L HA -0.213 4.127 4.340 0.000 0.000 0.210 5 L C 2.435 179.259 176.870 -0.076 0.000 1.076 5 L CA 1.479 56.296 54.840 -0.038 0.000 0.749 5 L CB -0.647 41.479 42.059 0.112 0.000 0.893 5 L HN 0.371 nan 8.230 nan 0.000 0.432 6 L N -0.027 121.184 121.223 -0.020 0.000 2.042 6 L HA -0.221 4.120 4.340 0.000 0.000 0.210 6 L C 2.865 179.711 176.870 -0.041 0.000 1.076 6 L CA 2.323 57.160 54.840 -0.005 0.000 0.749 6 L CB -0.724 41.343 42.059 0.014 0.000 0.893 6 L HN 0.460 nan 8.230 nan 0.000 0.432 7 S N -1.516 114.125 115.700 -0.097 0.000 2.402 7 S HA -0.160 4.311 4.470 0.000 0.000 0.229 7 S C 2.011 176.545 174.600 -0.110 0.000 1.021 7 S CA 0.713 58.855 58.200 -0.096 0.000 0.974 7 S CB -0.427 62.705 63.200 -0.113 0.000 0.800 7 S HN 0.389 nan 8.310 nan 0.000 0.484 8 K N 1.188 121.439 120.400 -0.248 0.000 2.057 8 K HA 0.139 4.459 4.320 0.000 0.000 0.206 8 K C 2.271 178.859 176.600 -0.020 0.000 1.050 8 K CA 1.066 57.228 56.287 -0.208 0.000 0.935 8 K CB -1.181 31.105 32.500 -0.356 0.000 0.715 8 K HN 0.384 nan 8.250 nan 0.000 0.439 9 V N 2.011 121.931 119.914 0.011 0.000 2.295 9 V HA -0.238 3.882 4.120 0.000 0.000 0.246 9 V C 2.585 178.757 176.094 0.130 0.000 1.049 9 V CA 2.275 64.646 62.300 0.117 0.000 1.024 9 V CB -0.716 31.201 31.823 0.157 0.000 0.648 9 V HN 0.441 nan 8.190 nan 0.000 0.447 10 S N -0.408 115.338 115.700 0.078 0.000 2.423 10 S HA -0.201 4.269 4.470 0.000 0.000 0.231 10 S C 1.967 176.599 174.600 0.054 0.000 1.014 10 S CA 1.377 59.608 58.200 0.051 0.000 0.965 10 S CB -0.755 62.451 63.200 0.010 0.000 0.785 10 S HN 0.515 nan 8.310 nan 0.000 0.495 11 F N 2.348 122.259 119.950 -0.064 0.000 2.126 11 F HA -0.035 4.492 4.527 0.000 0.000 0.299 11 F C 2.174 177.926 175.800 -0.080 0.000 1.096 11 F CA 1.507 59.462 58.000 -0.075 0.000 1.255 11 F CB -0.314 38.627 39.000 -0.100 0.000 0.997 11 F HN 0.097 nan 8.300 nan 0.000 0.479 12 V N 0.338 120.284 119.914 0.053 0.000 2.591 12 V HA -0.249 3.872 4.120 0.000 0.000 0.249 12 V C 2.317 178.358 176.094 -0.089 0.000 1.053 12 V CA 1.635 63.868 62.300 -0.111 0.000 1.068 12 V CB -0.452 31.164 31.823 -0.345 0.000 0.689 12 V HN 0.334 nan 8.190 nan 0.000 0.462 13 I N -0.003 120.596 120.570 0.048 0.000 2.127 13 I HA -0.300 3.871 4.170 0.000 0.000 0.241 13 I C 2.597 178.692 176.117 -0.038 0.000 1.075 13 I CA 1.922 63.276 61.300 0.089 0.000 1.334 13 I CB -0.428 37.621 38.000 0.083 0.000 1.040 13 I HN 0.238 nan 8.210 nan 0.000 0.405 14 K N 1.242 121.573 120.400 -0.116 0.000 2.074 14 K HA -0.290 4.031 4.320 0.000 0.000 0.209 14 K C 2.237 178.707 176.600 -0.215 0.000 1.048 14 K CA 1.866 58.050 56.287 -0.173 0.000 0.926 14 K CB -0.088 32.273 32.500 -0.233 0.000 0.713 14 K HN 0.142 nan 8.250 nan 0.000 0.444 15 K N 0.648 120.859 120.400 -0.314 0.000 2.026 15 K HA -0.134 4.187 4.320 0.000 0.000 0.208 15 K C 2.089 178.602 176.600 -0.146 0.000 1.048 15 K CA 1.639 57.754 56.287 -0.286 0.000 0.929 15 K CB -0.118 32.175 32.500 -0.345 0.000 0.713 15 K HN 0.143 nan 8.250 nan 0.000 0.439 16 I N 0.657 121.167 120.570 -0.101 0.000 2.226 16 I HA -0.269 3.901 4.170 0.000 0.000 0.245 16 I C 2.733 178.829 176.117 -0.036 0.000 1.100 16 I CA 1.073 62.346 61.300 -0.045 0.000 1.374 16 I CB -0.302 37.702 38.000 0.006 0.000 1.057 16 I HN 0.250 nan 8.210 nan 0.000 0.413 17 R N 1.375 121.852 120.500 -0.039 0.000 2.096 17 R HA -0.214 4.126 4.340 0.000 0.000 0.240 17 R C 2.310 178.586 176.300 -0.041 0.000 1.139 17 R CA 1.773 57.853 56.100 -0.033 0.000 0.952 17 R CB -0.309 29.968 30.300 -0.038 0.000 0.854 17 R HN 0.322 nan 8.270 nan 0.000 0.436 18 L N 0.153 121.338 121.223 -0.063 0.000 2.056 18 L HA -0.142 4.198 4.340 0.000 0.000 0.207 18 L C 2.434 179.278 176.870 -0.045 0.000 1.078 18 L CA 1.521 56.326 54.840 -0.058 0.000 0.749 18 L CB -0.489 41.522 42.059 -0.081 0.000 0.901 18 L HN 0.330 nan 8.230 nan 0.000 0.433 19 E N 0.082 120.254 120.200 -0.047 0.000 2.118 19 E HA -0.197 4.153 4.350 0.000 0.000 0.195 19 E C 1.810 178.397 176.600 -0.021 0.000 0.992 19 E CA 0.926 57.306 56.400 -0.033 0.000 0.804 19 E CB 0.147 29.827 29.700 -0.034 0.000 0.741 19 E HN 0.234 nan 8.360 nan 0.000 0.458 20 K N -0.615 119.775 120.400 -0.018 0.000 2.525 20 K HA 0.032 4.352 4.320 0.000 0.000 0.192 20 K C 1.014 177.609 176.600 -0.008 0.000 1.029 20 K CA 0.762 57.044 56.287 -0.009 0.000 1.029 20 K CB 0.495 32.993 32.500 -0.003 0.000 0.814 20 K HN 0.287 nan 8.250 nan 0.000 0.503 21 G N 1.838 110.629 108.800 -0.014 0.000 2.160 21 G HA2 -0.290 3.671 3.960 0.000 0.000 0.251 21 G HA3 -0.290 3.671 3.960 0.000 0.000 0.251 21 G C 0.026 174.921 174.900 -0.009 0.000 1.008 21 G CA 0.375 45.468 45.100 -0.012 0.000 0.724 21 G HN 0.249 nan 8.290 nan 0.000 0.514 22 M N 1.078 120.673 119.600 -0.008 0.000 2.367 22 M HA 0.523 5.003 4.480 0.000 0.000 0.339 22 M C 1.100 177.396 176.300 -0.007 0.000 1.177 22 M CA -0.172 55.127 55.300 -0.001 0.000 1.068 22 M CB 1.532 34.136 32.600 0.008 0.000 1.602 22 M HN 0.370 nan 8.290 nan 0.000 0.457 23 T N -1.624 112.929 114.554 -0.002 0.000 2.824 23 T HA 0.240 4.590 4.350 0.000 0.000 0.277 23 T C 0.760 175.462 174.700 0.003 0.000 0.975 23 T CA -0.666 61.431 62.100 -0.005 0.000 0.966 23 T CB 0.982 69.846 68.868 -0.005 0.000 1.054 23 T HN 0.729 nan 8.240 nan 0.000 0.533 24 Q N 0.040 119.840 119.800 -0.000 0.000 2.135 24 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 24 Q C 2.156 178.172 176.000 0.026 0.000 0.981 24 Q CA 1.870 57.677 55.803 0.007 0.000 0.856 24 Q CB -0.209 28.528 28.738 -0.001 0.000 0.902 24 Q HN 0.760 nan 8.270 nan 0.000 0.425 25 E N 0.894 121.109 120.200 0.025 0.000 2.077 25 E HA -0.178 4.173 4.350 0.000 0.000 0.193 25 E C 1.587 178.229 176.600 0.070 0.000 0.989 25 E CA 1.297 57.720 56.400 0.039 0.000 0.800 25 E CB -0.117 29.591 29.700 0.013 0.000 0.746 25 E HN 0.304 nan 8.360 nan 0.000 0.452 26 D N 0.115 120.548 120.400 0.055 0.000 2.123 26 D HA -0.145 4.495 4.640 0.000 0.000 0.196 26 D C 1.901 178.270 176.300 0.115 0.000 0.992 26 D CA 0.697 54.751 54.000 0.091 0.000 0.833 26 D CB -0.261 40.570 40.800 0.052 0.000 0.954 26 D HN 0.085 nan 8.370 nan 0.000 0.455 27 L N 1.082 122.345 121.223 0.066 0.000 2.027 27 L HA -0.025 4.315 4.340 0.000 0.000 0.206 27 L C 2.186 179.091 176.870 0.059 0.000 1.074 27 L CA 1.637 56.505 54.840 0.048 0.000 0.745 27 L CB -1.008 41.066 42.059 0.024 0.000 0.898 27 L HN -0.028 nan 8.230 nan 0.000 0.433 28 A N -1.343 121.523 122.820 0.077 0.000 1.908 28 A HA -0.328 3.993 4.320 0.000 0.000 0.218 28 A C 2.358 179.997 177.584 0.092 0.000 1.181 28 A CA 2.080 54.167 52.037 0.084 0.000 0.627 28 A CB -1.252 17.802 19.000 0.090 0.000 0.818 28 A HN 0.660 nan 8.150 nan 0.000 0.445 29 Y N 0.126 120.431 120.300 0.008 0.000 2.200 29 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 29 Y C 2.066 177.966 175.900 0.000 0.000 1.137 29 Y CA 1.968 60.070 58.100 0.003 0.000 1.163 29 Y CB 0.062 38.522 38.460 0.000 0.000 0.988 29 Y HN 0.079 nan 8.280 nan 0.000 0.518 30 K N -0.078 120.270 120.400 -0.086 0.000 2.288 30 K HA 0.008 4.329 4.320 0.000 0.000 0.201 30 K C 1.879 178.402 176.600 -0.129 0.000 1.048 30 K CA 1.093 57.289 56.287 -0.153 0.000 0.956 30 K CB -0.109 32.377 32.500 -0.024 0.000 0.746 30 K HN 0.253 nan 8.250 nan 0.000 0.461 31 S N 0.659 116.313 115.700 -0.077 0.000 2.517 31 S HA 0.051 4.521 4.470 0.000 0.000 0.214 31 S C 0.155 174.718 174.600 -0.062 0.000 0.991 31 S CA -0.235 57.933 58.200 -0.053 0.000 0.906 31 S CB 0.061 63.257 63.200 -0.006 0.000 0.789 31 S HN 0.278 nan 8.310 nan 0.000 0.513 32 N N 0.952 119.600 118.700 -0.086 0.000 2.747 32 N HA -0.131 4.609 4.740 0.000 0.000 0.249 32 N C -0.751 174.737 175.510 -0.037 0.000 1.107 32 N CA 0.561 53.569 53.050 -0.070 0.000 0.707 32 N CB -1.453 36.989 38.487 -0.076 0.000 1.054 32 N HN 0.396 nan 8.380 nan 0.000 0.555 33 L N -0.394 120.827 121.223 -0.003 0.000 2.304 33 L HA 0.430 4.770 4.340 0.000 0.000 0.268 33 L C 0.764 177.666 176.870 0.053 0.000 1.010 33 L CA -0.804 54.049 54.840 0.022 0.000 0.813 33 L CB 1.264 43.383 42.059 0.099 0.000 1.315 33 L HN -0.094 nan 8.230 nan 0.000 0.445 34 D N 0.348 120.787 120.400 0.066 0.000 2.345 34 D HA 0.106 4.746 4.640 0.000 0.000 0.247 34 D C 0.933 177.303 176.300 0.115 0.000 1.108 34 D CA -0.041 54.007 54.000 0.080 0.000 0.894 34 D CB 1.514 42.355 40.800 0.068 0.000 1.203 34 D HN 0.406 nan 8.370 nan 0.000 0.430 35 R N 0.445 120.994 120.500 0.082 0.000 2.112 35 R HA -0.200 4.140 4.340 0.000 0.000 0.242 35 R C 2.164 178.506 176.300 0.069 0.000 1.137 35 R CA 2.439 58.579 56.100 0.067 0.000 0.944 35 R CB -0.506 29.822 30.300 0.048 0.000 0.857 35 R HN 0.620 nan 8.270 nan 0.000 0.435 36 T N -2.007 112.593 114.554 0.077 0.000 2.833 36 T HA -0.218 4.133 4.350 0.000 0.000 0.269 36 T C 1.794 176.552 174.700 0.096 0.000 1.054 36 T CA 1.286 63.429 62.100 0.071 0.000 1.135 36 T CB -0.550 68.360 68.868 0.070 0.000 0.869 36 T HN 0.320 nan 8.240 nan 0.000 0.466 37 Y N 1.852 122.155 120.300 0.005 0.000 2.200 37 Y HA 0.041 4.592 4.550 0.001 0.000 0.290 37 Y C 2.155 178.056 175.900 0.003 0.000 1.137 37 Y CA 0.631 58.733 58.100 0.003 0.000 1.163 37 Y CB -0.338 38.122 38.460 0.001 0.000 0.988 37 Y HN 0.085 nan 8.280 nan 0.000 0.518 38 I N -0.825 119.753 120.570 0.013 0.000 2.142 38 I HA -0.309 3.861 4.170 0.000 0.000 0.240 38 I C 2.690 178.754 176.117 -0.088 0.000 1.078 38 I CA 1.797 63.060 61.300 -0.062 0.000 1.343 38 I CB -1.686 36.322 38.000 0.014 0.000 1.046 38 I HN 0.240 nan 8.210 nan 0.000 0.405 39 S N 0.843 116.519 115.700 -0.040 0.000 2.372 39 S HA -0.208 4.262 4.470 0.000 0.000 0.227 39 S C 2.141 176.704 174.600 -0.062 0.000 1.044 39 S CA 2.016 60.194 58.200 -0.037 0.000 1.050 39 S CB -0.725 62.469 63.200 -0.010 0.000 0.901 39 S HN 0.583 nan 8.310 nan 0.000 0.447 40 G N 0.869 109.619 108.800 -0.083 0.000 2.418 40 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 40 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 40 G C 1.431 176.245 174.900 -0.144 0.000 1.158 40 G CA 0.860 45.902 45.100 -0.096 0.000 0.771 40 G HN 0.569 nan 8.290 nan 0.000 0.545 41 I N 0.524 120.946 120.570 -0.246 0.000 2.208 41 I HA -0.162 4.009 4.170 0.000 0.000 0.245 41 I C 2.726 178.772 176.117 -0.118 0.000 1.097 41 I CA 1.272 62.432 61.300 -0.234 0.000 1.363 41 I CB -0.108 37.695 38.000 -0.329 0.000 1.051 41 I HN 0.261 nan 8.210 nan 0.000 0.413 42 E N -0.002 120.141 120.200 -0.095 0.000 2.216 42 E HA -0.121 4.230 4.350 0.000 0.000 0.192 42 E C 1.806 178.385 176.600 -0.036 0.000 0.988 42 E CA 0.353 56.719 56.400 -0.058 0.000 0.834 42 E CB 0.025 29.690 29.700 -0.058 0.000 0.772 42 E HN 0.338 nan 8.360 nan 0.000 0.479 43 R N 1.226 121.702 120.500 -0.040 0.000 2.391 43 R HA 0.063 4.404 4.340 0.000 0.000 0.249 43 R C -0.230 176.059 176.300 -0.018 0.000 0.957 43 R CA -0.080 56.007 56.100 -0.022 0.000 1.093 43 R CB -0.126 30.162 30.300 -0.021 0.000 1.156 43 R HN 0.134 nan 8.270 nan 0.000 0.526 44 N N 0.892 119.577 118.700 -0.025 0.000 2.669 44 N HA -0.173 4.567 4.740 0.000 0.000 0.266 44 N C -0.397 175.104 175.510 -0.014 0.000 1.024 44 N CA 1.005 54.044 53.050 -0.018 0.000 0.766 44 N CB -0.420 38.065 38.487 -0.003 0.000 0.898 44 N HN 0.309 nan 8.380 nan 0.000 0.548 45 S N -0.924 114.761 115.700 -0.026 0.000 2.727 45 S HA 0.159 4.629 4.470 0.000 0.000 0.249 45 S C 0.590 175.183 174.600 -0.011 0.000 1.079 45 S CA -0.298 57.895 58.200 -0.013 0.000 0.912 45 S CB 1.004 64.198 63.200 -0.011 0.000 0.861 45 S HN 0.270 nan 8.310 nan 0.000 0.484 46 R N 1.940 122.417 120.500 -0.039 0.000 2.720 46 R HA 0.539 4.879 4.340 0.000 0.000 0.272 46 R C -0.933 175.355 176.300 -0.021 0.000 0.991 46 R CA -0.665 55.422 56.100 -0.022 0.000 1.010 46 R CB 0.418 30.682 30.300 -0.059 0.000 1.141 46 R HN 0.102 nan 8.270 nan 0.000 0.494 47 N N 0.897 119.623 118.700 0.043 0.000 2.477 47 N HA 0.403 5.144 4.740 0.000 0.000 0.284 47 N C -1.406 174.169 175.510 0.107 0.000 1.182 47 N CA -0.695 52.388 53.050 0.055 0.000 0.949 47 N CB 1.177 39.701 38.487 0.062 0.000 1.204 47 N HN 0.398 nan 8.380 nan 0.000 0.526 48 L N 1.110 122.390 121.223 0.095 0.000 2.439 48 L HA 0.464 4.804 4.340 0.000 0.000 0.270 48 L C 0.008 176.942 176.870 0.106 0.000 0.972 48 L CA -0.436 54.483 54.840 0.131 0.000 0.836 48 L CB 1.292 43.386 42.059 0.058 0.000 1.255 48 L HN 0.720 nan 8.230 nan 0.000 0.404 49 T N 1.602 116.223 114.554 0.113 0.000 2.788 49 T HA 0.285 4.635 4.350 0.000 0.000 0.287 49 T C 1.484 176.219 174.700 0.059 0.000 1.007 49 T CA -0.646 61.496 62.100 0.070 0.000 1.005 49 T CB 0.650 69.547 68.868 0.049 0.000 1.012 49 T HN 0.461 nan 8.240 nan 0.000 0.530 50 I N 0.834 121.433 120.570 0.048 0.000 2.226 50 I HA -0.099 4.071 4.170 0.000 0.000 0.245 50 I C 2.485 178.616 176.117 0.023 0.000 1.100 50 I CA 1.528 62.855 61.300 0.044 0.000 1.374 50 I CB -1.255 36.774 38.000 0.048 0.000 1.057 50 I HN 0.788 nan 8.210 nan 0.000 0.413 51 K N 0.425 120.835 120.400 0.016 0.000 2.063 51 K HA -0.126 4.195 4.320 0.000 0.000 0.208 51 K C 2.313 178.912 176.600 -0.003 0.000 1.048 51 K CA 1.615 57.902 56.287 0.001 0.000 0.928 51 K CB -0.136 32.361 32.500 -0.005 0.000 0.713 51 K HN 0.173 nan 8.250 nan 0.000 0.442 52 S N 1.323 117.034 115.700 0.020 0.000 2.382 52 S HA -0.120 4.350 4.470 0.000 0.000 0.228 52 S C 1.780 176.393 174.600 0.022 0.000 1.027 52 S CA 0.846 59.075 58.200 0.048 0.000 0.991 52 S CB -0.199 63.091 63.200 0.151 0.000 0.823 52 S HN 0.175 nan 8.310 nan 0.000 0.469 53 L N 2.085 123.303 121.223 -0.008 0.000 2.046 53 L HA -0.062 4.278 4.340 0.000 0.000 0.208 53 L C 2.184 178.956 176.870 -0.163 0.000 1.077 53 L CA 1.903 56.681 54.840 -0.102 0.000 0.747 53 L CB -0.776 41.221 42.059 -0.104 0.000 0.896 53 L HN 0.300 nan 8.230 nan 0.000 0.432 54 E N -0.756 119.384 120.200 -0.100 0.000 2.077 54 E HA -0.227 4.123 4.350 0.000 0.000 0.193 54 E C 2.276 178.823 176.600 -0.088 0.000 0.989 54 E CA 1.422 57.764 56.400 -0.096 0.000 0.800 54 E CB -0.189 29.485 29.700 -0.044 0.000 0.746 54 E HN 0.575 nan 8.360 nan 0.000 0.452 55 L N 0.517 121.704 121.223 -0.060 0.000 2.046 55 L HA -0.202 4.139 4.340 0.000 0.000 0.208 55 L C 2.474 179.309 176.870 -0.059 0.000 1.077 55 L CA 0.928 55.738 54.840 -0.050 0.000 0.747 55 L CB -0.329 41.712 42.059 -0.031 0.000 0.896 55 L HN 0.268 nan 8.230 nan 0.000 0.432 56 I N -0.684 119.845 120.570 -0.068 0.000 2.226 56 I HA -0.326 3.845 4.170 0.000 0.000 0.245 56 I C 2.571 178.618 176.117 -0.117 0.000 1.100 56 I CA 1.441 62.696 61.300 -0.076 0.000 1.374 56 I CB -0.156 37.800 38.000 -0.072 0.000 1.057 56 I HN 0.274 nan 8.210 nan 0.000 0.413 57 M N 0.003 119.487 119.600 -0.194 0.000 2.159 57 M HA -0.214 4.266 4.480 0.000 0.000 0.263 57 M C 2.366 178.606 176.300 -0.101 0.000 1.063 57 M CA 1.546 56.724 55.300 -0.203 0.000 1.110 57 M CB -0.365 32.043 32.600 -0.319 0.000 1.374 57 M HN 0.111 nan 8.290 nan 0.000 0.411 58 K N 0.448 120.797 120.400 -0.085 0.000 2.057 58 K HA -0.120 4.201 4.320 0.000 0.000 0.206 58 K C 1.967 178.539 176.600 -0.047 0.000 1.050 58 K CA 1.626 57.879 56.287 -0.057 0.000 0.935 58 K CB -0.326 32.142 32.500 -0.055 0.000 0.715 58 K HN 0.404 nan 8.250 nan 0.000 0.439 59 G N 1.232 110.003 108.800 -0.049 0.000 2.422 59 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 59 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 59 G C 1.463 176.351 174.900 -0.020 0.000 1.146 59 G CA 0.440 45.519 45.100 -0.036 0.000 0.769 59 G HN 0.239 nan 8.290 nan 0.000 0.547 60 L N -0.322 120.888 121.223 -0.022 0.000 2.492 60 L HA 0.167 4.508 4.340 0.000 0.000 0.223 60 L C 0.804 177.673 176.870 -0.003 0.000 1.132 60 L CA 0.193 55.030 54.840 -0.005 0.000 0.850 60 L CB -0.254 41.808 42.059 0.006 0.000 0.966 60 L HN 0.271 nan 8.230 nan 0.000 0.454 61 E N -0.087 120.106 120.200 -0.013 0.000 2.320 61 E HA -0.205 4.145 4.350 0.000 0.000 0.234 61 E C -0.460 176.141 176.600 0.002 0.000 1.183 61 E CA 0.147 56.542 56.400 -0.008 0.000 0.713 61 E CB -1.149 28.550 29.700 -0.002 0.000 1.226 61 E HN 0.181 nan 8.360 nan 0.000 0.382 62 V N 0.909 120.824 119.914 0.002 0.000 2.769 62 V HA 0.546 4.666 4.120 0.000 0.000 0.312 62 V C 0.176 176.279 176.094 0.015 0.000 1.061 62 V CA 0.142 62.456 62.300 0.023 0.000 0.931 62 V CB 2.182 34.042 31.823 0.061 0.000 1.010 62 V HN 0.372 nan 8.190 nan 0.000 0.433 63 S N 3.563 119.283 115.700 0.033 0.000 2.617 63 S HA 0.227 4.697 4.470 0.000 0.000 0.269 63 S C 0.741 175.376 174.600 0.058 0.000 1.292 63 S CA -0.200 58.023 58.200 0.039 0.000 1.010 63 S CB 1.091 64.320 63.200 0.048 0.000 0.944 63 S HN 0.775 nan 8.310 nan 0.000 0.536 64 D N 1.388 121.832 120.400 0.074 0.000 2.106 64 D HA -0.137 4.504 4.640 0.000 0.000 0.191 64 D C 2.120 178.580 176.300 0.267 0.000 0.997 64 D CA 1.412 55.502 54.000 0.151 0.000 0.834 64 D CB -0.716 40.224 40.800 0.234 0.000 0.956 64 D HN 0.387 nan 8.370 nan 0.000 0.448 65 V N 1.105 121.155 119.914 0.226 0.000 2.233 65 V HA -0.246 3.874 4.120 0.000 0.000 0.247 65 V C 2.798 178.996 176.094 0.173 0.000 1.050 65 V CA 1.337 63.769 62.300 0.221 0.000 1.010 65 V CB -0.705 31.199 31.823 0.135 0.000 0.637 65 V HN 0.041 nan 8.190 nan 0.000 0.444 66 V N -0.497 119.483 119.914 0.110 0.000 2.282 66 V HA -0.345 3.776 4.120 0.000 0.000 0.249 66 V C 2.146 178.268 176.094 0.047 0.000 1.057 66 V CA 2.736 65.077 62.300 0.068 0.000 1.032 66 V CB -0.824 31.029 31.823 0.050 0.000 0.645 66 V HN 0.562 nan 8.190 nan 0.000 0.447 67 F N 0.387 120.271 119.950 -0.110 0.000 2.046 67 F HA -0.237 4.291 4.527 0.001 0.000 0.297 67 F C 2.071 177.718 175.800 -0.254 0.000 1.123 67 F CA 2.045 59.896 58.000 -0.249 0.000 1.199 67 F CB -0.409 38.322 39.000 -0.447 0.000 0.972 67 F HN 0.143 nan 8.300 nan 0.000 0.474 68 F N 0.688 120.772 119.950 0.224 0.000 2.293 68 F HA -0.105 4.422 4.527 0.000 0.000 0.300 68 F C 2.413 178.214 175.800 0.002 0.000 1.086 68 F CA 1.467 59.533 58.000 0.110 0.000 1.375 68 F CB -1.055 38.037 39.000 0.154 0.000 1.045 68 F HN 0.066 nan 8.300 nan 0.000 0.516 69 E N -0.065 120.223 120.200 0.148 0.000 2.077 69 E HA -0.206 4.144 4.350 0.000 0.000 0.193 69 E C 2.255 178.854 176.600 -0.001 0.000 0.989 69 E CA 1.192 57.636 56.400 0.073 0.000 0.800 69 E CB -0.143 29.592 29.700 0.060 0.000 0.746 69 E HN 0.348 nan 8.360 nan 0.000 0.452 70 M N -0.127 119.423 119.600 -0.084 0.000 2.229 70 M HA -0.129 4.352 4.480 0.000 0.000 0.264 70 M C 2.180 178.386 176.300 -0.157 0.000 1.063 70 M CA 0.622 55.840 55.300 -0.138 0.000 1.114 70 M CB -0.055 32.408 32.600 -0.227 0.000 1.387 70 M HN 0.188 nan 8.290 nan 0.000 0.420 71 L N 0.933 122.028 121.223 -0.214 0.000 2.017 71 L HA -0.150 4.191 4.340 0.000 0.000 0.208 71 L C 2.073 178.933 176.870 -0.017 0.000 1.073 71 L CA 1.848 56.609 54.840 -0.132 0.000 0.745 71 L CB -0.497 41.532 42.059 -0.050 0.000 0.894 71 L HN 0.200 nan 8.230 nan 0.000 0.432 72 I N -0.700 119.888 120.570 0.030 0.000 2.179 72 I HA -0.343 3.827 4.170 0.000 0.000 0.242 72 I C 2.523 178.651 176.117 0.018 0.000 1.088 72 I CA 1.446 62.772 61.300 0.044 0.000 1.357 72 I CB -0.335 37.699 38.000 0.057 0.000 1.051 72 I HN 0.238 nan 8.210 nan 0.000 0.409 73 K N 0.595 120.996 120.400 0.003 0.000 2.074 73 K HA -0.275 4.046 4.320 0.000 0.000 0.209 73 K C 2.087 178.678 176.600 -0.016 0.000 1.048 73 K CA 1.750 58.035 56.287 -0.004 0.000 0.926 73 K CB -0.034 32.461 32.500 -0.008 0.000 0.713 73 K HN 0.068 nan 8.250 nan 0.000 0.444 74 E N 0.595 120.775 120.200 -0.034 0.000 2.072 74 E HA -0.094 4.256 4.350 0.000 0.000 0.191 74 E C 1.703 178.256 176.600 -0.079 0.000 0.985 74 E CA 1.196 57.550 56.400 -0.078 0.000 0.801 74 E CB -0.089 29.560 29.700 -0.085 0.000 0.750 74 E HN 0.312 nan 8.360 nan 0.000 0.452 75 I N 0.220 120.775 120.570 -0.024 0.000 2.361 75 I HA -0.230 3.941 4.170 0.000 0.000 0.251 75 I C 1.770 177.937 176.117 0.083 0.000 1.133 75 I CA 0.720 62.058 61.300 0.063 0.000 1.413 75 I CB -0.102 37.967 38.000 0.115 0.000 1.073 75 I HN 0.117 nan 8.210 nan 0.000 0.424 76 L N 0.879 122.123 121.223 0.035 0.000 2.610 76 L HA -0.086 4.254 4.340 0.000 0.000 0.232 76 L C 2.253 179.130 176.870 0.012 0.000 1.149 76 L CA 0.407 55.263 54.840 0.026 0.000 0.872 76 L CB -0.616 41.453 42.059 0.016 0.000 0.992 76 L HN 0.208 nan 8.230 nan 0.000 0.447 77 K N -0.995 119.405 120.400 0.001 0.000 2.437 77 K HA 0.310 4.630 4.320 0.000 0.000 0.205 77 K C 0.456 177.046 176.600 -0.018 0.000 1.026 77 K CA 0.607 56.882 56.287 -0.020 0.000 1.153 77 K CB -1.161 31.307 32.500 -0.054 0.000 0.863 77 K HN 0.588 nan 8.250 nan 0.000 0.502 78 H N 0.000 119.072 119.070 0.003 0.000 0.000 78 H HA 0.000 4.556 4.556 0.000 0.000 0.000 78 H CA 0.000 56.062 56.048 0.023 0.000 0.000 78 H CB 0.000 29.763 29.762 0.002 0.000 0.000 78 H HN 0.000 nan 8.280 nan 0.000 0.000