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 3e8b_1_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGDGNFSPQ DATA SEQUENCE TDFGKIFTIL YIFIGIGLVF GFIHKLAVNV QLPSILSNLV P 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.713 176.600 0.188 0.000 1.382 23 E CA 0.000 56.481 56.400 0.136 0.000 0.976 23 E CB 0.000 29.776 29.700 0.126 0.000 0.812 24 F N 2.838 122.842 119.950 0.090 0.000 2.134 24 F HA -0.097 4.431 4.527 0.001 0.000 0.299 24 F C 2.262 178.195 175.800 0.221 0.000 1.097 24 F CA 2.304 60.386 58.000 0.138 0.000 1.264 24 F CB 0.126 39.159 39.000 0.056 0.000 1.001 24 F HN 0.105 nan 8.300 nan 0.000 0.479 25 Q N -0.192 119.720 119.800 0.188 0.000 2.061 25 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 25 Q C 2.293 178.344 176.000 0.085 0.000 0.984 25 Q CA 2.107 57.984 55.803 0.124 0.000 0.846 25 Q CB -0.521 28.306 28.738 0.149 0.000 0.902 25 Q HN 0.369 nan 8.270 nan 0.000 0.421 26 V N 1.097 121.054 119.914 0.071 0.000 2.358 26 V HA -0.240 3.881 4.120 0.001 0.000 0.246 26 V C 2.188 178.283 176.094 0.001 0.000 1.047 26 V CA 1.464 63.786 62.300 0.037 0.000 1.035 26 V CB -0.521 31.328 31.823 0.043 0.000 0.658 26 V HN 0.337 nan 8.190 nan 0.000 0.452 27 L N -1.196 120.045 121.223 0.030 0.000 2.131 27 L HA -0.165 4.175 4.340 0.001 0.000 0.210 27 L C 2.373 179.169 176.870 -0.123 0.000 1.092 27 L CA 1.624 56.487 54.840 0.039 0.000 0.759 27 L CB -0.563 41.617 42.059 0.203 0.000 0.903 27 L HN 0.376 nan 8.230 nan 0.000 0.435 28 F N 0.309 120.054 119.950 -0.342 0.000 2.075 28 F HA -0.186 4.342 4.527 0.001 0.000 0.297 28 F C 2.267 177.810 175.800 -0.429 0.000 1.113 28 F CA 1.560 59.194 58.000 -0.610 0.000 1.218 28 F CB -0.443 38.266 39.000 -0.484 0.000 0.984 28 F HN -0.269 nan 8.300 nan 0.000 0.472 29 V N 0.953 120.678 119.914 -0.315 0.000 2.287 29 V HA -0.323 3.797 4.120 0.001 0.000 0.248 29 V C 2.587 178.488 176.094 -0.321 0.000 1.053 29 V CA 2.102 64.205 62.300 -0.328 0.000 1.027 29 V CB -0.816 30.947 31.823 -0.100 0.000 0.646 29 V HN 0.400 nan 8.190 nan 0.000 0.447 30 L N -0.474 120.608 121.223 -0.234 0.000 2.046 30 L HA -0.190 4.151 4.340 0.001 0.000 0.208 30 L C 2.632 179.350 176.870 -0.254 0.000 1.077 30 L CA 2.009 56.739 54.840 -0.185 0.000 0.747 30 L CB -0.898 41.093 42.059 -0.113 0.000 0.896 30 L HN 0.365 nan 8.230 nan 0.000 0.432 31 T N 0.014 114.332 114.554 -0.394 0.000 2.746 31 T HA -0.128 4.222 4.350 0.001 0.000 0.267 31 T C 1.952 176.396 174.700 -0.426 0.000 1.039 31 T CA 1.039 62.869 62.100 -0.450 0.000 1.142 31 T CB -0.041 68.372 68.868 -0.759 0.000 0.866 31 T HN 0.083 nan 8.240 nan 0.000 0.444 32 I N 1.219 121.449 120.570 -0.567 0.000 2.179 32 I HA -0.090 4.080 4.170 0.001 0.000 0.242 32 I C 2.350 178.319 176.117 -0.247 0.000 1.088 32 I CA 1.312 62.334 61.300 -0.463 0.000 1.357 32 I CB -1.306 36.319 38.000 -0.626 0.000 1.051 32 I HN 0.283 nan 8.210 nan 0.000 0.409 33 L N 0.035 121.132 121.223 -0.210 0.000 2.083 33 L HA -0.203 4.137 4.340 0.001 0.000 0.209 33 L C 2.543 179.390 176.870 -0.037 0.000 1.083 33 L CA 1.470 56.247 54.840 -0.104 0.000 0.752 33 L CB -1.013 40.994 42.059 -0.087 0.000 0.899 33 L HN 0.227 nan 8.230 nan 0.000 0.433 34 T N 0.249 114.774 114.554 -0.048 0.000 2.746 34 T HA -0.124 4.227 4.350 0.001 0.000 0.267 34 T C 1.967 176.763 174.700 0.160 0.000 1.039 34 T CA 1.138 63.269 62.100 0.052 0.000 1.142 34 T CB -0.182 68.657 68.868 -0.047 0.000 0.866 34 T HN 0.201 nan 8.240 nan 0.000 0.444 35 L N 0.162 121.412 121.223 0.046 0.000 2.141 35 L HA 0.048 4.388 4.340 0.001 0.000 0.209 35 L C 2.381 179.310 176.870 0.098 0.000 1.094 35 L CA 0.941 55.840 54.840 0.098 0.000 0.763 35 L CB -0.520 41.528 42.059 -0.018 0.000 0.908 35 L HN 0.271 nan 8.230 nan 0.000 0.437 36 I N -1.004 119.586 120.570 0.035 0.000 2.315 36 I HA -0.279 3.892 4.170 0.001 0.000 0.248 36 I C 2.816 178.961 176.117 0.048 0.000 1.117 36 I CA 1.146 62.461 61.300 0.025 0.000 1.404 36 I CB -0.204 37.790 38.000 -0.010 0.000 1.071 36 I HN 0.200 nan 8.210 nan 0.000 0.419 37 S N 0.776 116.523 115.700 0.078 0.000 2.368 37 S HA -0.137 4.333 4.470 0.001 0.000 0.225 37 S C 2.123 176.739 174.600 0.028 0.000 1.030 37 S CA 1.697 59.943 58.200 0.078 0.000 0.999 37 S CB -0.592 62.697 63.200 0.148 0.000 0.844 37 S HN 0.551 nan 8.310 nan 0.000 0.459 38 G N 0.189 109.037 108.800 0.080 0.000 2.418 38 G HA2 -0.145 3.816 3.960 0.001 0.000 0.217 38 G HA3 -0.145 3.816 3.960 0.001 0.000 0.217 38 G C 1.511 176.485 174.900 0.124 0.000 1.158 38 G CA 1.446 46.526 45.100 -0.034 0.000 0.771 38 G HN 0.556 nan 8.290 nan 0.000 0.545 39 T N 1.408 116.049 114.554 0.144 0.000 2.720 39 T HA -0.075 4.275 4.350 0.001 0.000 0.268 39 T C 2.376 177.091 174.700 0.024 0.000 1.037 39 T CA 1.093 63.264 62.100 0.117 0.000 1.144 39 T CB -0.156 68.757 68.868 0.075 0.000 0.864 39 T HN 0.258 nan 8.240 nan 0.000 0.444 40 I N 0.075 120.630 120.570 -0.026 0.000 2.202 40 I HA -0.097 4.073 4.170 0.001 0.000 0.242 40 I C 2.125 178.125 176.117 -0.196 0.000 1.091 40 I CA 1.216 62.465 61.300 -0.084 0.000 1.368 40 I CB -0.391 37.572 38.000 -0.061 0.000 1.058 40 I HN 0.143 nan 8.210 nan 0.000 0.410 41 F N 1.379 121.059 119.950 -0.450 0.000 2.046 41 F HA -0.303 4.223 4.527 -0.001 0.000 0.297 41 F C 2.383 177.777 175.800 -0.678 0.000 1.123 41 F CA 1.783 59.310 58.000 -0.789 0.000 1.199 41 F CB -0.660 37.388 39.000 -1.586 0.000 0.972 41 F HN -0.035 nan 8.300 nan 0.000 0.474 42 Y N 0.246 120.387 120.300 -0.265 0.000 2.293 42 Y HA -0.211 4.340 4.550 0.002 0.000 0.291 42 Y C 2.901 178.621 175.900 -0.299 0.000 1.137 42 Y CA 1.194 59.145 58.100 -0.249 0.000 1.202 42 Y CB -0.765 37.690 38.460 -0.009 0.000 0.990 42 Y HN 0.212 nan 8.280 nan 0.000 0.537 43 S N -1.645 113.987 115.700 -0.114 0.000 2.428 43 S HA -0.120 4.350 4.470 0.001 0.000 0.230 43 S C 1.774 176.261 174.600 -0.189 0.000 1.014 43 S CA 1.366 59.490 58.200 -0.127 0.000 0.957 43 S CB -0.691 62.458 63.200 -0.084 0.000 0.784 43 S HN 0.320 nan 8.310 nan 0.000 0.499 44 T N 2.004 116.387 114.554 -0.286 0.000 2.781 44 T HA 0.135 4.485 4.350 0.001 0.000 0.252 44 T C 1.918 176.404 174.700 -0.357 0.000 1.039 44 T CA 1.226 63.149 62.100 -0.294 0.000 1.147 44 T CB -0.408 68.275 68.868 -0.309 0.000 0.865 44 T HN 0.253 nan 8.240 nan 0.000 0.423 45 V N 1.459 120.993 119.914 -0.633 0.000 2.488 45 V HA 0.027 4.147 4.120 0.001 0.000 0.246 45 V C 2.237 178.120 176.094 -0.351 0.000 1.046 45 V CA 1.243 63.174 62.300 -0.615 0.000 1.053 45 V CB -0.299 30.753 31.823 -1.284 0.000 0.679 45 V HN 0.375 nan 8.190 nan 0.000 0.458 46 E N -0.182 119.840 120.200 -0.297 0.000 2.474 46 E HA 0.186 4.536 4.350 0.001 0.000 0.195 46 E C 1.721 178.282 176.600 -0.065 0.000 1.039 46 E CA 0.724 57.092 56.400 -0.054 0.000 0.881 46 E CB 0.528 30.324 29.700 0.159 0.000 0.970 46 E HN 0.581 nan 8.360 nan 0.000 0.486 47 G N 1.989 110.713 108.800 -0.126 0.000 2.179 47 G HA2 -0.297 3.664 3.960 0.001 0.000 0.257 47 G HA3 -0.297 3.664 3.960 0.001 0.000 0.257 47 G C 0.334 175.164 174.900 -0.117 0.000 1.010 47 G CA 0.398 45.435 45.100 -0.105 0.000 0.736 47 G HN 0.202 nan 8.290 nan 0.000 0.513 48 L N -0.380 120.749 121.223 -0.157 0.000 2.436 48 L HA 0.408 4.748 4.340 0.001 0.000 0.265 48 L C 1.531 178.326 176.870 -0.124 0.000 1.168 48 L CA -0.845 53.878 54.840 -0.194 0.000 0.815 48 L CB 0.461 42.338 42.059 -0.303 0.000 1.109 48 L HN 0.152 nan 8.230 nan 0.000 0.462 49 R N 2.089 122.522 120.500 -0.111 0.000 2.643 49 R HA 0.037 4.377 4.340 0.001 0.000 0.270 49 R C -1.536 174.731 176.300 -0.055 0.000 1.061 49 R CA -1.280 54.776 56.100 -0.073 0.000 1.107 49 R CB 0.128 30.389 30.300 -0.065 0.000 0.999 49 R HN 0.369 nan 8.270 nan 0.000 0.460 50 P HA -0.240 nan 4.420 nan 0.000 0.216 50 P C 1.116 178.424 177.300 0.013 0.000 1.154 50 P CA 1.116 64.210 63.100 -0.011 0.000 0.865 50 P CB 0.066 31.759 31.700 -0.011 0.000 0.789 51 I N -0.466 120.109 120.570 0.008 0.000 2.361 51 I HA -0.195 3.975 4.170 0.001 0.000 0.251 51 I C 1.306 177.456 176.117 0.057 0.000 1.133 51 I CA 1.849 63.169 61.300 0.033 0.000 1.413 51 I CB -0.805 37.205 38.000 0.017 0.000 1.073 51 I HN -0.171 nan 8.210 nan 0.000 0.424 52 D N 0.613 121.015 120.400 0.003 0.000 2.183 52 D HA -0.020 4.620 4.640 0.001 0.000 0.203 52 D C 2.245 178.561 176.300 0.027 0.000 0.969 52 D CA 1.315 55.307 54.000 -0.014 0.000 0.842 52 D CB -0.162 40.558 40.800 -0.133 0.000 0.957 52 D HN 0.465 nan 8.370 nan 0.000 0.484 53 A N 0.653 123.484 122.820 0.018 0.000 1.930 53 A HA -0.101 4.219 4.320 0.001 0.000 0.217 53 A C 2.111 179.811 177.584 0.193 0.000 1.175 53 A CA 0.795 52.893 52.037 0.101 0.000 0.627 53 A CB -0.537 18.530 19.000 0.112 0.000 0.815 53 A HN 0.237 nan 8.150 nan 0.000 0.443 54 L N -1.715 119.597 121.223 0.148 0.000 2.056 54 L HA -0.084 4.256 4.340 0.001 0.000 0.207 54 L C 2.264 179.217 176.870 0.138 0.000 1.078 54 L CA 2.219 57.142 54.840 0.139 0.000 0.749 54 L CB -0.923 41.195 42.059 0.098 0.000 0.901 54 L HN 0.501 nan 8.230 nan 0.000 0.433 55 Y N -0.855 119.477 120.300 0.053 0.000 2.128 55 Y HA -0.339 4.211 4.550 0.000 0.000 0.284 55 Y C 2.385 178.326 175.900 0.068 0.000 1.154 55 Y CA 2.263 60.392 58.100 0.049 0.000 1.149 55 Y CB -0.598 37.886 38.460 0.038 0.000 0.976 55 Y HN 0.293 nan 8.280 nan 0.000 0.505 56 F N 0.361 120.358 119.950 0.078 0.000 2.126 56 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 56 F C 2.446 178.213 175.800 -0.056 0.000 1.096 56 F CA 1.939 59.916 58.000 -0.038 0.000 1.255 56 F CB -0.791 38.078 39.000 -0.217 0.000 0.997 56 F HN 0.004 nan 8.300 nan 0.000 0.479 57 S N -0.274 115.436 115.700 0.017 0.000 2.368 57 S HA -0.168 4.303 4.470 0.001 0.000 0.225 57 S C 2.237 176.822 174.600 -0.025 0.000 1.030 57 S CA 1.380 59.681 58.200 0.168 0.000 0.999 57 S CB -0.672 62.767 63.200 0.399 0.000 0.844 57 S HN 0.250 nan 8.310 nan 0.000 0.459 58 V N 2.115 121.960 119.914 -0.114 0.000 2.307 58 V HA -0.138 3.983 4.120 0.001 0.000 0.245 58 V C 2.518 178.447 176.094 -0.275 0.000 1.045 58 V CA 1.756 63.942 62.300 -0.190 0.000 1.024 58 V CB -0.899 30.805 31.823 -0.199 0.000 0.651 58 V HN 0.578 nan 8.190 nan 0.000 0.449 59 V N -2.518 117.158 119.914 -0.396 0.000 2.759 59 V HA -0.159 3.961 4.120 0.001 0.000 0.256 59 V C 2.088 178.015 176.094 -0.278 0.000 1.080 59 V CA 2.283 64.377 62.300 -0.343 0.000 1.101 59 V CB -1.167 30.422 31.823 -0.389 0.000 0.698 59 V HN 0.529 nan 8.190 nan 0.000 0.477 60 T N 1.319 115.646 114.554 -0.380 0.000 2.732 60 T HA 0.115 4.466 4.350 0.001 0.000 0.261 60 T C 1.864 176.440 174.700 -0.207 0.000 1.040 60 T CA 1.869 63.760 62.100 -0.347 0.000 1.145 60 T CB -0.325 68.234 68.868 -0.515 0.000 0.866 60 T HN 0.415 nan 8.240 nan 0.000 0.427 61 L N 1.555 122.649 121.223 -0.215 0.000 2.275 61 L HA -0.036 4.304 4.340 0.001 0.000 0.215 61 L C 2.676 179.473 176.870 -0.122 0.000 1.119 61 L CA 1.313 56.027 54.840 -0.211 0.000 0.790 61 L CB -0.972 40.903 42.059 -0.307 0.000 0.919 61 L HN 0.452 nan 8.230 nan 0.000 0.443 62 T N -4.937 109.525 114.554 -0.153 0.000 3.129 62 T HA -0.020 4.331 4.350 0.001 0.000 0.251 62 T C 1.198 175.998 174.700 0.166 0.000 1.117 62 T CA 0.689 62.694 62.100 -0.158 0.000 1.034 62 T CB -0.253 68.484 68.868 -0.218 0.000 0.968 62 T HN 0.466 nan 8.240 nan 0.000 0.526 63 T N -1.476 113.126 114.554 0.079 0.000 6.157 63 T HA -0.258 4.092 4.350 0.001 0.000 0.281 63 T C 1.067 175.780 174.700 0.022 0.000 2.039 63 T CA 0.760 62.890 62.100 0.049 0.000 3.312 63 T CB -2.742 66.170 68.868 0.073 0.000 1.589 63 T HN 0.366 nan 8.240 nan 0.000 1.129 64 V N 1.322 121.234 119.914 -0.003 0.000 2.379 64 V HA 0.386 4.506 4.120 0.001 0.000 0.245 64 V C 2.214 178.305 176.094 -0.005 0.000 1.044 64 V CA 1.913 64.211 62.300 -0.002 0.000 1.036 64 V CB -1.311 30.495 31.823 -0.029 0.000 0.664 64 V HN 1.972 nan 8.190 nan 0.000 0.453 65 G N 0.381 109.156 108.800 -0.042 0.000 2.755 65 G HA2 -0.181 3.779 3.960 0.001 0.000 0.686 65 G HA3 -0.181 3.779 3.960 0.001 0.000 0.686 65 G C -0.831 174.112 174.900 0.072 0.000 1.427 65 G CA -0.035 45.059 45.100 -0.010 0.000 0.873 65 G HN 0.508 nan 8.290 nan 0.000 0.580 66 D N -0.314 120.193 120.400 0.179 0.000 2.168 66 D HA 0.604 5.244 4.640 0.001 0.000 0.246 66 D C 1.384 177.824 176.300 0.234 0.000 1.050 66 D CA 0.634 54.814 54.000 0.301 0.000 0.857 66 D CB 1.071 42.188 40.800 0.529 0.000 1.169 66 D HN 0.770 nan 8.370 nan 0.000 0.453 67 G N 2.425 111.339 108.800 0.190 0.000 2.920 67 G HA2 -0.090 3.870 3.960 0.001 0.000 0.208 67 G HA3 -0.090 3.870 3.960 0.001 0.000 0.208 67 G C 0.804 175.774 174.900 0.116 0.000 1.159 67 G CA 0.137 45.314 45.100 0.129 0.000 0.784 67 G HN 0.533 nan 8.290 nan 0.000 0.535 68 N N -1.648 117.144 118.700 0.152 0.000 2.474 68 N HA 0.212 4.952 4.740 0.001 0.000 0.224 68 N C -0.434 175.160 175.510 0.139 0.000 1.092 68 N CA -0.500 52.622 53.050 0.121 0.000 0.844 68 N CB 0.629 39.178 38.487 0.104 0.000 1.381 68 N HN 0.196 nan 8.380 nan 0.000 0.458 69 F N 1.410 121.375 119.950 0.026 0.000 2.421 69 F HA 0.613 5.140 4.527 0.000 0.000 0.337 69 F C -0.656 175.090 175.800 -0.090 0.000 1.105 69 F CA -0.509 57.437 58.000 -0.089 0.000 1.049 69 F CB 1.180 40.040 39.000 -0.233 0.000 1.139 69 F HN -0.261 nan 8.300 nan 0.000 0.479 70 S N 6.620 121.698 115.700 -1.038 0.000 2.536 70 S HA 0.479 4.950 4.470 0.001 0.000 0.287 70 S C -2.774 171.065 174.600 -1.269 0.000 1.101 70 S CA -1.270 56.490 58.200 -0.733 0.000 0.950 70 S CB 2.128 65.146 63.200 -0.303 0.000 1.056 70 S HN 0.432 nan 8.310 nan 0.000 0.481 71 P HA 0.085 nan 4.420 nan 0.000 0.266 71 P C -0.346 176.811 177.300 -0.239 0.000 1.195 71 P CA 0.152 63.041 63.100 -0.352 0.000 0.768 71 P CB 0.552 32.346 31.700 0.157 0.000 0.838 72 Q N 0.169 119.897 119.800 -0.119 0.000 2.396 72 Q HA 0.057 4.397 4.340 0.001 0.000 0.209 72 Q C 0.869 176.886 176.000 0.027 0.000 0.906 72 Q CA 0.552 56.321 55.803 -0.057 0.000 0.927 72 Q CB 0.097 28.816 28.738 -0.033 0.000 1.069 72 Q HN 0.600 nan 8.270 nan 0.000 0.523 73 T N -1.862 112.741 114.554 0.082 0.000 2.929 73 T HA 0.182 4.533 4.350 0.001 0.000 0.284 73 T C 0.322 175.126 174.700 0.173 0.000 1.014 73 T CA -0.729 61.444 62.100 0.121 0.000 1.051 73 T CB 1.559 70.511 68.868 0.140 0.000 1.028 73 T HN -0.204 nan 8.240 nan 0.000 0.485 74 D N 0.189 120.693 120.400 0.174 0.000 2.178 74 D HA -0.027 4.614 4.640 0.001 0.000 0.202 74 D C 1.382 177.871 176.300 0.316 0.000 0.974 74 D CA 0.856 54.971 54.000 0.192 0.000 0.841 74 D CB -0.280 40.601 40.800 0.134 0.000 0.953 74 D HN 0.675 nan 8.370 nan 0.000 0.478 75 F N 1.052 121.095 119.950 0.155 0.000 2.134 75 F HA -0.137 4.391 4.527 0.001 0.000 0.299 75 F C 2.243 178.270 175.800 0.377 0.000 1.097 75 F CA 1.045 59.181 58.000 0.227 0.000 1.264 75 F CB 0.116 39.233 39.000 0.195 0.000 1.001 75 F HN 0.007 nan 8.300 nan 0.000 0.479 76 G N 0.400 109.472 108.800 0.452 0.000 2.422 76 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 76 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 76 G C 1.553 176.718 174.900 0.441 0.000 1.146 76 G CA 0.689 46.081 45.100 0.486 0.000 0.769 76 G HN 0.301 nan 8.290 nan 0.000 0.547 77 K N -0.102 120.495 120.400 0.329 0.000 2.062 77 K HA 0.122 4.442 4.320 0.001 0.000 0.205 77 K C 2.402 179.156 176.600 0.258 0.000 1.051 77 K CA 0.779 57.225 56.287 0.265 0.000 0.941 77 K CB -0.189 32.421 32.500 0.183 0.000 0.719 77 K HN 0.306 nan 8.250 nan 0.000 0.440 78 I N 0.394 121.130 120.570 0.276 0.000 2.179 78 I HA -0.263 3.908 4.170 0.001 0.000 0.242 78 I C 2.266 178.505 176.117 0.204 0.000 1.088 78 I CA 1.145 62.586 61.300 0.236 0.000 1.357 78 I CB -0.268 37.887 38.000 0.258 0.000 1.051 78 I HN 0.066 nan 8.210 nan 0.000 0.409 79 F N 1.896 121.869 119.950 0.039 0.000 2.095 79 F HA -0.272 4.255 4.527 -0.001 0.000 0.298 79 F C 2.545 178.274 175.800 -0.119 0.000 1.104 79 F CA 2.179 60.022 58.000 -0.260 0.000 1.232 79 F CB -0.597 37.721 39.000 -1.136 0.000 0.987 79 F HN -0.056 nan 8.300 nan 0.000 0.475 80 T N 1.557 116.237 114.554 0.211 0.000 2.720 80 T HA -0.198 4.152 4.350 0.001 0.000 0.268 80 T C 2.095 176.879 174.700 0.140 0.000 1.037 80 T CA 1.941 64.223 62.100 0.302 0.000 1.144 80 T CB -0.508 68.666 68.868 0.511 0.000 0.864 80 T HN 0.306 nan 8.240 nan 0.000 0.444 81 I N 0.662 121.312 120.570 0.132 0.000 2.163 81 I HA -0.159 4.012 4.170 0.001 0.000 0.243 81 I C 2.264 178.485 176.117 0.175 0.000 1.085 81 I CA 1.337 62.728 61.300 0.153 0.000 1.347 81 I CB -0.386 37.725 38.000 0.185 0.000 1.044 81 I HN 0.203 nan 8.210 nan 0.000 0.408 82 L N -0.843 120.415 121.223 0.058 0.000 2.056 82 L HA -0.240 4.101 4.340 0.001 0.000 0.207 82 L C 2.637 179.477 176.870 -0.049 0.000 1.078 82 L CA 1.457 56.310 54.840 0.021 0.000 0.749 82 L CB -0.784 41.225 42.059 -0.083 0.000 0.901 82 L HN 0.249 nan 8.230 nan 0.000 0.433 83 Y N 0.785 120.824 120.300 -0.435 0.000 2.165 83 Y HA -0.299 4.251 4.550 0.001 0.000 0.286 83 Y C 2.520 178.302 175.900 -0.196 0.000 1.155 83 Y CA 1.476 59.304 58.100 -0.453 0.000 1.164 83 Y CB 0.054 38.124 38.460 -0.651 0.000 0.978 83 Y HN 0.023 nan 8.280 nan 0.000 0.513 84 I N -0.929 119.573 120.570 -0.114 0.000 2.142 84 I HA -0.349 3.822 4.170 0.001 0.000 0.240 84 I C 1.910 177.870 176.117 -0.261 0.000 1.078 84 I CA 1.437 62.592 61.300 -0.242 0.000 1.343 84 I CB -0.510 37.322 38.000 -0.280 0.000 1.046 84 I HN 0.149 nan 8.210 nan 0.000 0.405 85 F N 0.615 120.512 119.950 -0.087 0.000 2.171 85 F HA -0.185 4.343 4.527 0.000 0.000 0.300 85 F C 2.293 178.043 175.800 -0.084 0.000 1.090 85 F CA 1.495 59.452 58.000 -0.072 0.000 1.293 85 F CB -0.422 38.546 39.000 -0.055 0.000 1.013 85 F HN -0.014 nan 8.300 nan 0.000 0.486 86 I N -1.416 119.189 120.570 0.058 0.000 2.852 86 I HA -0.030 4.141 4.170 0.001 0.000 0.264 86 I C 2.485 178.551 176.117 -0.085 0.000 1.179 86 I CA 1.083 62.379 61.300 -0.007 0.000 1.480 86 I CB -0.690 37.299 38.000 -0.019 0.000 1.111 86 I HN 0.134 nan 8.210 nan 0.000 0.441 87 G N 0.582 109.262 108.800 -0.200 0.000 2.719 87 G HA2 0.063 4.024 3.960 0.001 0.000 0.211 87 G HA3 0.063 4.024 3.960 0.001 0.000 0.211 87 G C 1.630 176.425 174.900 -0.175 0.000 1.140 87 G CA -0.054 44.882 45.100 -0.274 0.000 0.790 87 G HN 0.168 nan 8.290 nan 0.000 0.529 88 I N 1.561 122.060 120.570 -0.117 0.000 2.163 88 I HA -0.136 4.035 4.170 0.001 0.000 0.243 88 I C 3.056 179.264 176.117 0.152 0.000 1.085 88 I CA 1.222 62.546 61.300 0.039 0.000 1.347 88 I CB -0.402 37.597 38.000 -0.003 0.000 1.044 88 I HN 0.239 nan 8.210 nan 0.000 0.408 89 G N 1.213 110.053 108.800 0.067 0.000 2.491 89 G HA2 -0.305 3.655 3.960 0.001 0.000 0.218 89 G HA3 -0.305 3.655 3.960 0.001 0.000 0.218 89 G C 1.636 176.596 174.900 0.100 0.000 1.180 89 G CA 1.038 46.188 45.100 0.083 0.000 0.774 89 G HN 0.294 nan 8.290 nan 0.000 0.562 90 L N 0.847 122.096 121.223 0.043 0.000 1.970 90 L HA -0.056 4.284 4.340 0.001 0.000 0.212 90 L C 2.931 179.829 176.870 0.047 0.000 1.071 90 L CA 1.785 56.642 54.840 0.029 0.000 0.751 90 L CB -0.826 41.212 42.059 -0.033 0.000 0.889 90 L HN 0.084 nan 8.230 nan 0.000 0.432 91 V N -0.420 119.480 119.914 -0.023 0.000 2.324 91 V HA -0.324 3.796 4.120 0.001 0.000 0.250 91 V C 2.344 178.380 176.094 -0.096 0.000 1.060 91 V CA 2.289 64.533 62.300 -0.094 0.000 1.042 91 V CB -0.843 30.833 31.823 -0.245 0.000 0.650 91 V HN 0.417 nan 8.190 nan 0.000 0.450 92 F N 0.779 120.761 119.950 0.053 0.000 2.558 92 F HA 0.148 4.675 4.527 0.000 0.000 0.298 92 F C 2.211 178.073 175.800 0.104 0.000 1.119 92 F CA 0.965 59.003 58.000 0.062 0.000 1.451 92 F CB -0.719 38.284 39.000 0.005 0.000 1.091 92 F HN 0.180 nan 8.300 nan 0.000 0.563 93 G N -0.762 108.182 108.800 0.241 0.000 2.403 93 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 93 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 93 G C 1.596 176.641 174.900 0.241 0.000 1.154 93 G CA 0.370 45.603 45.100 0.221 0.000 0.784 93 G HN 0.401 nan 8.290 nan 0.000 0.538 94 F N 1.090 121.077 119.950 0.062 0.000 2.163 94 F HA 0.129 4.657 4.527 0.001 0.000 0.297 94 F C 2.378 178.232 175.800 0.091 0.000 1.094 94 F CA 0.965 58.989 58.000 0.041 0.000 1.290 94 F CB -0.004 38.970 39.000 -0.043 0.000 1.017 94 F HN 0.055 nan 8.300 nan 0.000 0.483 95 I N -0.084 120.463 120.570 -0.039 0.000 2.226 95 I HA -0.313 3.857 4.170 0.001 0.000 0.245 95 I C 2.421 178.517 176.117 -0.035 0.000 1.100 95 I CA 1.702 62.924 61.300 -0.129 0.000 1.374 95 I CB -0.700 37.259 38.000 -0.068 0.000 1.057 95 I HN 0.257 nan 8.210 nan 0.000 0.413 96 H N 1.694 120.766 119.070 0.004 0.000 2.353 96 H HA -0.134 4.422 4.556 0.000 0.000 0.300 96 H C 2.065 177.389 175.328 -0.006 0.000 1.090 96 H CA 1.662 57.727 56.048 0.029 0.000 1.327 96 H CB 0.174 29.980 29.762 0.074 0.000 1.383 96 H HN -0.022 nan 8.280 nan 0.000 0.508 97 K N 0.073 120.418 120.400 -0.092 0.000 2.167 97 K HA -0.046 4.274 4.320 0.001 0.000 0.203 97 K C 2.221 178.752 176.600 -0.115 0.000 1.052 97 K CA 0.705 56.926 56.287 -0.111 0.000 0.956 97 K CB -0.550 31.998 32.500 0.081 0.000 0.735 97 K HN 0.310 nan 8.250 nan 0.000 0.451 98 L N 0.973 122.102 121.223 -0.157 0.000 2.141 98 L HA -0.014 4.326 4.340 0.001 0.000 0.209 98 L C 1.960 178.705 176.870 -0.209 0.000 1.094 98 L CA 1.685 56.407 54.840 -0.196 0.000 0.763 98 L CB -0.504 41.341 42.059 -0.356 0.000 0.908 98 L HN 0.098 nan 8.230 nan 0.000 0.437 99 A N -1.855 120.858 122.820 -0.180 0.000 2.081 99 A HA 0.112 4.432 4.320 0.001 0.000 0.214 99 A C 1.989 179.479 177.584 -0.157 0.000 1.158 99 A CA 1.216 53.169 52.037 -0.140 0.000 0.724 99 A CB -0.303 18.646 19.000 -0.085 0.000 0.826 99 A HN 0.283 nan 8.150 nan 0.000 0.463 100 V N -0.046 119.738 119.914 -0.216 0.000 2.922 100 V HA 0.009 4.130 4.120 0.001 0.000 0.242 100 V C 1.256 177.249 176.094 -0.169 0.000 1.094 100 V CA 1.085 63.264 62.300 -0.202 0.000 1.106 100 V CB -0.351 31.293 31.823 -0.298 0.000 0.799 100 V HN 0.487 nan 8.190 nan 0.000 0.474 101 N N -0.407 118.183 118.700 -0.183 0.000 2.236 101 N HA 0.153 4.894 4.740 0.001 0.000 0.196 101 N C 0.879 176.246 175.510 -0.239 0.000 1.114 101 N CA 0.507 53.457 53.050 -0.166 0.000 0.859 101 N CB 1.861 40.278 38.487 -0.116 0.000 0.982 101 N HN 0.362 nan 8.380 nan 0.000 0.493 102 V N -0.681 119.067 119.914 -0.276 0.000 3.294 102 V HA 0.080 4.200 4.120 0.001 0.000 0.255 102 V C 1.581 177.540 176.094 -0.225 0.000 1.528 102 V CA 0.261 62.361 62.300 -0.332 0.000 1.086 102 V CB 0.902 32.378 31.823 -0.579 0.000 0.906 102 V HN -0.006 nan 8.190 nan 0.000 0.433 103 Q N 0.278 119.969 119.800 -0.182 0.000 2.390 103 Q HA 0.143 4.483 4.340 0.001 0.000 0.216 103 Q C 1.837 177.777 176.000 -0.100 0.000 0.916 103 Q CA 1.107 56.834 55.803 -0.127 0.000 0.911 103 Q CB 0.038 28.711 28.738 -0.108 0.000 1.035 103 Q HN 0.415 nan 8.270 nan 0.000 0.541 104 L N 1.021 122.182 121.223 -0.103 0.000 1.989 104 L HA -0.009 4.332 4.340 0.001 0.000 0.211 104 L C -1.074 175.753 176.870 -0.073 0.000 1.071 104 L CA 2.054 56.846 54.840 -0.080 0.000 0.749 104 L CB -1.300 40.710 42.059 -0.082 0.000 0.890 104 L HN 0.139 nan 8.230 nan 0.000 0.431 105 P HA -0.173 nan 4.420 nan 0.000 0.214 105 P C 1.980 179.240 177.300 -0.068 0.000 1.163 105 P CA 1.944 65.000 63.100 -0.074 0.000 0.883 105 P CB -0.147 31.502 31.700 -0.086 0.000 0.788 106 S N -1.908 113.744 115.700 -0.080 0.000 2.493 106 S HA -0.108 4.362 4.470 0.001 0.000 0.243 106 S C 1.607 176.175 174.600 -0.054 0.000 0.991 106 S CA 0.945 59.103 58.200 -0.070 0.000 0.957 106 S CB -0.943 62.208 63.200 -0.082 0.000 0.756 106 S HN -0.024 nan 8.310 nan 0.000 0.521 107 I N -0.698 119.840 120.570 -0.053 0.000 3.194 107 I HA 0.078 4.249 4.170 0.001 0.000 0.271 107 I C 1.923 178.018 176.117 -0.036 0.000 1.150 107 I CA 0.124 61.400 61.300 -0.041 0.000 1.440 107 I CB -0.214 37.762 38.000 -0.040 0.000 1.276 107 I HN 0.234 nan 8.210 nan 0.000 0.457 108 L N 1.282 122.482 121.223 -0.039 0.000 2.012 108 L HA -0.225 4.115 4.340 0.001 0.000 0.210 108 L C 2.773 179.625 176.870 -0.030 0.000 1.073 108 L CA 2.465 57.285 54.840 -0.033 0.000 0.748 108 L CB -0.623 41.414 42.059 -0.036 0.000 0.891 108 L HN 0.361 nan 8.230 nan 0.000 0.431 109 S N -1.342 114.338 115.700 -0.034 0.000 2.423 109 S HA -0.190 4.281 4.470 0.001 0.000 0.231 109 S C 1.975 176.559 174.600 -0.026 0.000 1.014 109 S CA 1.113 59.295 58.200 -0.030 0.000 0.965 109 S CB -0.838 62.341 63.200 -0.034 0.000 0.785 109 S HN 0.594 nan 8.310 nan 0.000 0.495 110 N N 1.730 120.413 118.700 -0.028 0.000 2.216 110 N HA 0.006 4.746 4.740 0.001 0.000 0.183 110 N C 1.554 177.052 175.510 -0.020 0.000 1.017 110 N CA 0.867 53.903 53.050 -0.024 0.000 0.861 110 N CB -0.501 37.970 38.487 -0.025 0.000 0.986 110 N HN 0.325 nan 8.380 nan 0.000 0.428 111 L N 1.257 122.468 121.223 -0.020 0.000 2.549 111 L HA 0.028 4.368 4.340 0.001 0.000 0.230 111 L C 0.163 177.024 176.870 -0.015 0.000 1.162 111 L CA 0.421 55.252 54.840 -0.016 0.000 0.834 111 L CB -0.920 41.130 42.059 -0.016 0.000 0.947 111 L HN -0.071 nan 8.230 nan 0.000 0.452 112 V N 1.767 121.672 119.914 -0.016 0.000 2.415 112 V HA 0.107 4.227 4.120 0.001 0.000 0.267 112 V C -1.141 174.945 176.094 -0.013 0.000 1.042 112 V CA -1.269 61.022 62.300 -0.014 0.000 1.000 112 V CB 0.116 31.930 31.823 -0.015 0.000 1.015 112 V HN 0.249 nan 8.190 nan 0.000 0.478 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 113 P CB 0.000 31.695 31.700 -0.008 0.000 0.726