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 1m18_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.305 176.300 0.009 0.000 2.045 24 D CA 0.000 54.005 54.000 0.008 0.000 0.868 24 D CB 0.000 40.806 40.800 0.010 0.000 0.688 25 N N 0.852 119.558 118.700 0.010 0.000 2.142 25 N HA -0.112 4.628 4.740 0.000 0.000 0.186 25 N C 1.761 177.280 175.510 0.014 0.000 1.023 25 N CA 0.819 53.875 53.050 0.011 0.000 0.852 25 N CB -0.098 38.396 38.487 0.012 0.000 0.998 25 N HN 0.470 nan 8.380 nan 0.000 0.424 26 I N 2.122 122.702 120.570 0.017 0.000 2.335 26 I HA -0.221 3.950 4.170 0.000 0.000 0.251 26 I C 1.749 177.878 176.117 0.021 0.000 1.129 26 I CA 1.419 62.732 61.300 0.022 0.000 1.402 26 I CB -0.208 37.806 38.000 0.024 0.000 1.069 26 I HN 0.042 nan 8.210 nan 0.000 0.424 27 Q N 0.195 120.005 119.800 0.017 0.000 2.488 27 Q HA 0.060 4.400 4.340 0.000 0.000 0.211 27 Q C 2.092 178.097 176.000 0.007 0.000 0.967 27 Q CA 0.945 56.756 55.803 0.013 0.000 0.926 27 Q CB -0.423 28.320 28.738 0.009 0.000 0.992 27 Q HN 0.666 nan 8.270 nan 0.000 0.506 28 G N 0.579 109.385 108.800 0.009 0.000 2.484 28 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 28 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 28 G C 0.824 175.727 174.900 0.006 0.000 1.130 28 G CA -0.118 44.985 45.100 0.005 0.000 0.784 28 G HN 0.184 nan 8.290 nan 0.000 0.543 29 I N 3.535 124.113 120.570 0.013 0.000 2.372 29 I HA 0.107 4.277 4.170 0.000 0.000 0.298 29 I C 1.061 177.188 176.117 0.017 0.000 1.137 29 I CA -0.377 60.934 61.300 0.018 0.000 1.314 29 I CB -0.962 37.054 38.000 0.027 0.000 1.444 29 I HN 0.005 nan 8.210 nan 0.000 0.541 30 T N 2.062 116.617 114.554 0.002 0.000 2.899 30 T HA 0.155 4.505 4.350 0.000 0.000 0.295 30 T C 1.278 175.956 174.700 -0.038 0.000 1.033 30 T CA -0.627 61.458 62.100 -0.024 0.000 1.084 30 T CB 1.804 70.650 68.868 -0.037 0.000 0.979 30 T HN 0.656 nan 8.240 nan 0.000 0.532 31 K N 1.661 121.977 120.400 -0.140 0.000 2.034 31 K HA -0.121 4.199 4.320 0.000 0.000 0.214 31 K C -0.888 175.601 176.600 -0.184 0.000 1.051 31 K CA 1.686 57.760 56.287 -0.356 0.000 0.931 31 K CB -1.384 30.702 32.500 -0.691 0.000 0.715 31 K HN 0.447 nan 8.250 nan 0.000 0.446 32 P HA -0.131 nan 4.420 nan 0.000 0.216 32 P C 0.849 178.147 177.300 -0.004 0.000 1.150 32 P CA 1.944 65.010 63.100 -0.057 0.000 0.837 32 P CB -0.049 31.619 31.700 -0.053 0.000 0.786 33 A N -1.019 121.801 122.820 -0.000 0.000 1.929 33 A HA -0.111 4.210 4.320 0.000 0.000 0.216 33 A C 2.149 179.758 177.584 0.042 0.000 1.176 33 A CA 1.116 53.163 52.037 0.016 0.000 0.628 33 A CB -1.493 17.513 19.000 0.010 0.000 0.816 33 A HN 0.111 nan 8.150 nan 0.000 0.444 34 I N -0.766 119.852 120.570 0.080 0.000 2.315 34 I HA -0.237 3.934 4.170 0.000 0.000 0.248 34 I C 2.719 178.914 176.117 0.130 0.000 1.117 34 I CA 0.974 62.349 61.300 0.124 0.000 1.404 34 I CB -0.253 37.891 38.000 0.240 0.000 1.071 34 I HN 0.280 nan 8.210 nan 0.000 0.419 35 R N 0.533 121.129 120.500 0.161 0.000 2.073 35 R HA -0.137 4.203 4.340 0.000 0.000 0.234 35 R C 2.440 178.777 176.300 0.062 0.000 1.134 35 R CA 1.316 57.494 56.100 0.131 0.000 0.952 35 R CB -0.375 29.990 30.300 0.108 0.000 0.850 35 R HN 0.363 nan 8.270 nan 0.000 0.433 36 R N 0.624 121.149 120.500 0.042 0.000 2.091 36 R HA -0.131 4.209 4.340 0.000 0.000 0.238 36 R C 2.414 178.724 176.300 0.015 0.000 1.136 36 R CA 1.288 57.402 56.100 0.023 0.000 0.959 36 R CB -0.483 29.826 30.300 0.015 0.000 0.856 36 R HN 0.223 nan 8.270 nan 0.000 0.437 37 L N 0.126 121.358 121.223 0.016 0.000 2.017 37 L HA -0.175 4.165 4.340 0.000 0.000 0.208 37 L C 2.744 179.612 176.870 -0.005 0.000 1.073 37 L CA 1.327 56.166 54.840 -0.001 0.000 0.745 37 L CB -0.613 41.442 42.059 -0.007 0.000 0.894 37 L HN 0.247 nan 8.230 nan 0.000 0.432 38 A N -0.261 122.561 122.820 0.004 0.000 1.908 38 A HA -0.202 4.118 4.320 0.000 0.000 0.218 38 A C 2.372 179.954 177.584 -0.002 0.000 1.181 38 A CA 1.373 53.407 52.037 -0.005 0.000 0.627 38 A CB -0.419 18.581 19.000 -0.000 0.000 0.818 38 A HN 0.253 nan 8.150 nan 0.000 0.445 39 R N -0.586 119.919 120.500 0.007 0.000 2.083 39 R HA -0.130 4.210 4.340 0.000 0.000 0.237 39 R C 2.272 178.572 176.300 -0.000 0.000 1.137 39 R CA 1.728 57.831 56.100 0.006 0.000 0.951 39 R CB -0.792 29.514 30.300 0.011 0.000 0.851 39 R HN 0.663 nan 8.270 nan 0.000 0.434 40 R N 0.318 120.816 120.500 -0.002 0.000 2.241 40 R HA -0.073 4.267 4.340 0.000 0.000 0.224 40 R C 1.725 178.018 176.300 -0.010 0.000 1.101 40 R CA 1.358 57.455 56.100 -0.006 0.000 0.995 40 R CB -0.291 30.005 30.300 -0.007 0.000 0.870 40 R HN 0.298 nan 8.270 nan 0.000 0.463 41 G N -1.364 107.429 108.800 -0.013 0.000 3.042 41 G HA2 0.162 4.122 3.960 0.000 0.000 0.212 41 G HA3 0.162 4.122 3.960 0.000 0.000 0.212 41 G C 0.750 175.641 174.900 -0.015 0.000 1.166 41 G CA 0.260 45.349 45.100 -0.018 0.000 0.767 41 G HN 0.476 nan 8.290 nan 0.000 0.546 42 G N -0.972 107.822 108.800 -0.010 0.000 2.136 42 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 42 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 42 G C 0.179 175.074 174.900 -0.008 0.000 0.989 42 G CA 0.101 45.196 45.100 -0.008 0.000 0.682 42 G HN 0.698 nan 8.290 nan 0.000 0.522 43 V N 0.641 120.550 119.914 -0.009 0.000 2.461 43 V HA 0.391 4.512 4.120 0.000 0.000 0.275 43 V C 1.499 177.591 176.094 -0.003 0.000 1.047 43 V CA 0.817 63.111 62.300 -0.010 0.000 0.955 43 V CB 1.530 33.343 31.823 -0.017 0.000 0.988 43 V HN 0.416 nan 8.190 nan 0.000 0.471 44 K N 4.130 124.528 120.400 -0.003 0.000 2.202 44 K HA 0.197 4.517 4.320 0.000 0.000 0.201 44 K C 0.970 177.573 176.600 0.006 0.000 1.051 44 K CA 0.455 56.743 56.287 0.002 0.000 0.977 44 K CB 0.381 32.881 32.500 -0.000 0.000 0.792 44 K HN 0.599 nan 8.250 nan 0.000 0.469 45 R N 0.577 121.078 120.500 0.001 0.000 2.621 45 R HA 0.433 4.773 4.340 0.000 0.000 0.284 45 R C -1.598 174.698 176.300 -0.008 0.000 0.998 45 R CA -0.526 55.576 56.100 0.004 0.000 0.895 45 R CB 1.338 31.639 30.300 0.002 0.000 1.195 45 R HN 0.033 nan 8.270 nan 0.000 0.450 46 I N 1.986 122.557 120.570 0.001 0.000 2.465 46 I HA 0.249 4.419 4.170 0.000 0.000 0.291 46 I C 0.098 176.190 176.117 -0.043 0.000 1.014 46 I CA -0.715 60.560 61.300 -0.041 0.000 1.093 46 I CB 2.141 40.119 38.000 -0.037 0.000 1.267 46 I HN 0.536 nan 8.210 nan 0.000 0.431 47 S N 3.499 119.145 115.700 -0.091 0.000 2.580 47 S HA 0.275 4.745 4.470 0.000 0.000 0.274 47 S C 1.365 175.912 174.600 -0.088 0.000 1.329 47 S CA 0.077 58.238 58.200 -0.064 0.000 1.036 47 S CB 1.433 64.595 63.200 -0.064 0.000 0.919 47 S HN 0.845 nan 8.310 nan 0.000 0.515 48 G N 2.832 111.641 108.800 0.015 0.000 2.450 48 G HA2 -0.103 3.857 3.960 0.000 0.000 0.220 48 G HA3 -0.103 3.857 3.960 0.000 0.000 0.220 48 G C 1.147 176.077 174.900 0.050 0.000 1.130 48 G CA 0.751 45.913 45.100 0.103 0.000 0.760 48 G HN 0.722 nan 8.290 nan 0.000 0.557 49 L N 0.573 121.781 121.223 -0.025 0.000 2.376 49 L HA 0.064 4.404 4.340 0.000 0.000 0.219 49 L C 2.511 179.318 176.870 -0.105 0.000 1.133 49 L CA -0.239 54.583 54.840 -0.030 0.000 0.816 49 L CB -0.245 41.799 42.059 -0.026 0.000 0.933 49 L HN 0.075 nan 8.230 nan 0.000 0.449 50 I N -0.300 120.119 120.570 -0.252 0.000 2.194 50 I HA -0.320 3.851 4.170 0.000 0.000 0.246 50 I C 2.544 178.441 176.117 -0.368 0.000 1.093 50 I CA 1.947 63.030 61.300 -0.361 0.000 1.355 50 I CB -1.008 36.681 38.000 -0.519 0.000 1.046 50 I HN 0.235 nan 8.210 nan 0.000 0.413 51 Y N 1.064 121.361 120.300 -0.005 0.000 2.145 51 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 51 Y C 2.653 178.551 175.900 -0.003 0.000 1.145 51 Y CA 1.040 59.137 58.100 -0.005 0.000 1.148 51 Y CB -0.807 37.651 38.460 -0.004 0.000 0.981 51 Y HN 0.156 nan 8.280 nan 0.000 0.507 52 E N 0.210 120.473 120.200 0.105 0.000 2.106 52 E HA -0.188 4.162 4.350 0.000 0.000 0.192 52 E C 2.120 178.735 176.600 0.025 0.000 0.984 52 E CA 1.095 57.533 56.400 0.063 0.000 0.806 52 E CB -0.150 29.581 29.700 0.052 0.000 0.750 52 E HN 0.488 nan 8.360 nan 0.000 0.458 53 E N 0.217 120.412 120.200 -0.007 0.000 2.077 53 E HA -0.114 4.236 4.350 0.000 0.000 0.193 53 E C 1.914 178.504 176.600 -0.016 0.000 0.989 53 E CA 1.697 58.086 56.400 -0.019 0.000 0.800 53 E CB -0.152 29.521 29.700 -0.045 0.000 0.746 53 E HN 0.079 nan 8.360 nan 0.000 0.452 54 T N 0.254 114.793 114.554 -0.025 0.000 2.746 54 T HA -0.109 4.241 4.350 0.000 0.000 0.267 54 T C 1.790 176.496 174.700 0.010 0.000 1.039 54 T CA 1.337 63.427 62.100 -0.016 0.000 1.142 54 T CB -0.195 68.661 68.868 -0.021 0.000 0.866 54 T HN 0.172 nan 8.240 nan 0.000 0.444 55 R N 0.435 120.953 120.500 0.030 0.000 2.091 55 R HA -0.053 4.287 4.340 0.000 0.000 0.238 55 R C 2.889 179.209 176.300 0.033 0.000 1.136 55 R CA 1.395 57.517 56.100 0.037 0.000 0.959 55 R CB -0.765 29.562 30.300 0.046 0.000 0.856 55 R HN 0.445 nan 8.270 nan 0.000 0.437 56 G N 0.442 109.258 108.800 0.027 0.000 2.418 56 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 56 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 56 G C 1.481 176.403 174.900 0.037 0.000 1.158 56 G CA 0.763 45.880 45.100 0.028 0.000 0.771 56 G HN 0.131 nan 8.290 nan 0.000 0.545 57 V N 0.770 120.702 119.914 0.030 0.000 2.287 57 V HA -0.159 3.961 4.120 0.000 0.000 0.248 57 V C 2.697 178.835 176.094 0.073 0.000 1.053 57 V CA 1.749 64.073 62.300 0.041 0.000 1.027 57 V CB -0.504 31.325 31.823 0.011 0.000 0.646 57 V HN 0.362 nan 8.190 nan 0.000 0.447 58 L N 0.367 121.621 121.223 0.052 0.000 2.046 58 L HA -0.161 4.179 4.340 0.000 0.000 0.208 58 L C 2.409 179.359 176.870 0.133 0.000 1.077 58 L CA 2.247 57.135 54.840 0.079 0.000 0.747 58 L CB -0.808 41.273 42.059 0.036 0.000 0.896 58 L HN 0.295 nan 8.230 nan 0.000 0.432 59 K N -1.068 119.384 120.400 0.086 0.000 2.026 59 K HA -0.141 4.179 4.320 0.000 0.000 0.208 59 K C 1.935 178.583 176.600 0.081 0.000 1.048 59 K CA 1.856 58.188 56.287 0.074 0.000 0.929 59 K CB -0.205 32.324 32.500 0.047 0.000 0.713 59 K HN 0.255 nan 8.250 nan 0.000 0.439 60 V N 1.228 121.190 119.914 0.081 0.000 2.332 60 V HA -0.252 3.868 4.120 0.000 0.000 0.248 60 V C 2.062 178.213 176.094 0.095 0.000 1.055 60 V CA 2.070 64.412 62.300 0.070 0.000 1.038 60 V CB -0.584 31.278 31.823 0.064 0.000 0.651 60 V HN 0.371 nan 8.190 nan 0.000 0.450 61 F N 0.097 120.046 119.950 -0.002 0.000 2.102 61 F HA -0.179 4.348 4.527 0.000 0.000 0.298 61 F C 2.087 177.886 175.800 -0.003 0.000 1.105 61 F CA 1.771 59.770 58.000 -0.003 0.000 1.239 61 F CB -0.187 38.810 39.000 -0.004 0.000 0.991 61 F HN 0.019 nan 8.300 nan 0.000 0.474 62 L N 0.050 121.373 121.223 0.167 0.000 2.083 62 L HA -0.207 4.133 4.340 0.000 0.000 0.209 62 L C 2.381 179.219 176.870 -0.054 0.000 1.083 62 L CA 1.629 56.495 54.840 0.043 0.000 0.752 62 L CB -0.757 41.366 42.059 0.107 0.000 0.899 62 L HN 0.208 nan 8.230 nan 0.000 0.433 63 E N -0.010 120.174 120.200 -0.027 0.000 2.058 63 E HA -0.218 4.132 4.350 0.000 0.000 0.194 63 E C 1.957 178.511 176.600 -0.078 0.000 0.997 63 E CA 1.318 57.696 56.400 -0.038 0.000 0.801 63 E CB -0.084 29.606 29.700 -0.016 0.000 0.746 63 E HN 0.454 nan 8.360 nan 0.000 0.450 64 N N 0.279 118.908 118.700 -0.117 0.000 2.069 64 N HA -0.138 4.602 4.740 0.000 0.000 0.191 64 N C 1.918 177.320 175.510 -0.180 0.000 1.031 64 N CA 1.066 54.029 53.050 -0.145 0.000 0.852 64 N CB -0.404 37.980 38.487 -0.171 0.000 1.018 64 N HN 0.022 nan 8.380 nan 0.000 0.423 65 V N 1.380 121.123 119.914 -0.285 0.000 2.379 65 V HA -0.074 4.046 4.120 0.000 0.000 0.245 65 V C 2.239 178.265 176.094 -0.114 0.000 1.044 65 V CA 0.986 63.139 62.300 -0.245 0.000 1.036 65 V CB -0.367 31.219 31.823 -0.396 0.000 0.664 65 V HN 0.197 nan 8.190 nan 0.000 0.453 66 I N -0.110 120.403 120.570 -0.095 0.000 2.315 66 I HA -0.229 3.942 4.170 0.000 0.000 0.248 66 I C 2.747 178.849 176.117 -0.025 0.000 1.117 66 I CA 1.549 62.825 61.300 -0.041 0.000 1.404 66 I CB -0.447 37.536 38.000 -0.028 0.000 1.071 66 I HN 0.226 nan 8.210 nan 0.000 0.419 67 R N 1.086 121.561 120.500 -0.042 0.000 2.083 67 R HA -0.228 4.113 4.340 0.000 0.000 0.237 67 R C 1.828 178.105 176.300 -0.038 0.000 1.137 67 R CA 2.261 58.339 56.100 -0.037 0.000 0.951 67 R CB -0.198 30.074 30.300 -0.047 0.000 0.851 67 R HN 0.264 nan 8.270 nan 0.000 0.434 68 D N -0.048 120.327 120.400 -0.041 0.000 2.117 68 D HA -0.076 4.564 4.640 0.000 0.000 0.198 68 D C 1.723 178.052 176.300 0.049 0.000 0.982 68 D CA 1.472 55.444 54.000 -0.046 0.000 0.828 68 D CB -0.229 40.561 40.800 -0.016 0.000 0.967 68 D HN 0.392 nan 8.370 nan 0.000 0.464 69 A N 0.352 123.242 122.820 0.118 0.000 1.877 69 A HA -0.143 4.177 4.320 0.000 0.000 0.216 69 A C 2.448 180.127 177.584 0.159 0.000 1.186 69 A CA 1.287 53.446 52.037 0.203 0.000 0.620 69 A CB -0.805 18.253 19.000 0.095 0.000 0.822 69 A HN 0.152 nan 8.150 nan 0.000 0.443 70 V N -0.196 119.762 119.914 0.073 0.000 2.594 70 V HA -0.200 3.920 4.120 0.000 0.000 0.253 70 V C 2.634 178.759 176.094 0.052 0.000 1.069 70 V CA 2.311 64.645 62.300 0.057 0.000 1.082 70 V CB -1.115 30.723 31.823 0.025 0.000 0.680 70 V HN 0.608 nan 8.190 nan 0.000 0.469 71 T N -1.048 113.509 114.554 0.005 0.000 2.867 71 T HA -0.152 4.198 4.350 0.000 0.000 0.268 71 T C 1.708 176.396 174.700 -0.020 0.000 1.057 71 T CA 1.476 63.543 62.100 -0.055 0.000 1.136 71 T CB -0.276 68.492 68.868 -0.166 0.000 0.874 71 T HN 0.497 nan 8.240 nan 0.000 0.466 72 Y N 1.439 121.773 120.300 0.056 0.000 2.337 72 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 72 Y C 2.879 178.847 175.900 0.114 0.000 1.123 72 Y CA 0.629 58.779 58.100 0.084 0.000 1.201 72 Y CB -0.882 37.639 38.460 0.101 0.000 1.011 72 Y HN 0.151 nan 8.280 nan 0.000 0.545 73 T N -0.098 114.597 114.554 0.234 0.000 2.643 73 T HA -0.185 4.165 4.350 0.000 0.000 0.264 73 T C 1.683 176.456 174.700 0.121 0.000 1.045 73 T CA 1.792 63.983 62.100 0.152 0.000 1.155 73 T CB -0.259 68.669 68.868 0.100 0.000 0.863 73 T HN 0.398 nan 8.240 nan 0.000 0.420 74 E N 0.148 120.407 120.200 0.097 0.000 2.085 74 E HA -0.232 4.118 4.350 0.000 0.000 0.194 74 E C 2.127 178.770 176.600 0.073 0.000 0.994 74 E CA 1.433 57.872 56.400 0.064 0.000 0.801 74 E CB -0.308 29.419 29.700 0.044 0.000 0.743 74 E HN 0.605 nan 8.360 nan 0.000 0.453 75 H N 0.671 119.763 119.070 0.037 0.000 2.352 75 H HA -0.070 4.486 4.556 0.000 0.000 0.299 75 H C 1.815 177.173 175.328 0.049 0.000 1.097 75 H CA 1.857 57.927 56.048 0.036 0.000 1.311 75 H CB -0.050 29.739 29.762 0.044 0.000 1.377 75 H HN 0.154 nan 8.280 nan 0.000 0.504 76 A N 0.162 123.065 122.820 0.139 0.000 2.239 76 A HA 0.016 4.336 4.320 0.000 0.000 0.209 76 A C 0.663 178.256 177.584 0.014 0.000 1.171 76 A CA 0.734 52.820 52.037 0.081 0.000 0.768 76 A CB -0.273 18.806 19.000 0.131 0.000 0.790 76 A HN 0.600 nan 8.150 nan 0.000 0.478 77 K N -1.051 119.347 120.400 -0.002 0.000 3.181 77 K HA -0.164 4.157 4.320 0.000 0.000 0.269 77 K C -0.249 176.358 176.600 0.012 0.000 1.097 77 K CA 0.797 57.078 56.287 -0.010 0.000 0.783 77 K CB -1.327 31.154 32.500 -0.032 0.000 1.267 77 K HN 0.650 nan 8.250 nan 0.000 0.484 78 R N 0.096 120.613 120.500 0.030 0.000 2.923 78 R HA 0.396 4.736 4.340 0.000 0.000 0.252 78 R C 0.664 176.981 176.300 0.029 0.000 1.130 78 R CA -0.924 55.195 56.100 0.031 0.000 1.043 78 R CB 0.876 31.203 30.300 0.044 0.000 1.205 78 R HN 0.042 nan 8.270 nan 0.000 0.495 79 K N -0.056 120.359 120.400 0.025 0.000 2.438 79 K HA 0.175 4.495 4.320 0.000 0.000 0.206 79 K C -0.534 176.079 176.600 0.023 0.000 1.081 79 K CA 0.209 56.508 56.287 0.021 0.000 1.053 79 K CB 1.527 34.036 32.500 0.015 0.000 0.908 79 K HN 0.413 nan 8.250 nan 0.000 0.556 80 T N 1.765 116.335 114.554 0.027 0.000 2.772 80 T HA 0.234 4.584 4.350 0.000 0.000 0.288 80 T C -0.112 174.608 174.700 0.033 0.000 0.994 80 T CA -0.521 61.595 62.100 0.026 0.000 0.951 80 T CB 2.099 70.981 68.868 0.024 0.000 0.933 80 T HN -0.228 nan 8.240 nan 0.000 0.447 81 V N 5.427 125.358 119.914 0.029 0.000 2.446 81 V HA 0.202 4.322 4.120 0.000 0.000 0.276 81 V C 1.290 177.396 176.094 0.020 0.000 1.030 81 V CA -0.296 62.023 62.300 0.032 0.000 1.033 81 V CB -0.094 31.743 31.823 0.023 0.000 0.993 81 V HN 1.081 nan 8.190 nan 0.000 0.477 82 T N 2.751 117.318 114.554 0.022 0.000 2.847 82 T HA 0.561 4.911 4.350 0.000 0.000 0.279 82 T C 1.343 176.026 174.700 -0.028 0.000 0.984 82 T CA -0.084 62.019 62.100 0.004 0.000 0.988 82 T CB 1.695 70.567 68.868 0.007 0.000 1.040 82 T HN 0.623 nan 8.240 nan 0.000 0.528 83 A N 1.189 123.992 122.820 -0.029 0.000 1.902 83 A HA -0.023 4.297 4.320 0.000 0.000 0.217 83 A C 2.394 179.904 177.584 -0.123 0.000 1.181 83 A CA 1.265 53.273 52.037 -0.049 0.000 0.623 83 A CB -0.874 18.153 19.000 0.045 0.000 0.818 83 A HN 0.777 nan 8.150 nan 0.000 0.443 84 M N 0.253 119.754 119.600 -0.164 0.000 2.108 84 M HA -0.145 4.335 4.480 0.000 0.000 0.261 84 M C 1.475 177.506 176.300 -0.448 0.000 1.066 84 M CA 1.418 56.475 55.300 -0.405 0.000 1.107 84 M CB -1.579 30.808 32.600 -0.355 0.000 1.356 84 M HN 0.379 nan 8.290 nan 0.000 0.406 85 D N 0.145 120.454 120.400 -0.151 0.000 2.104 85 D HA -0.119 4.522 4.640 0.000 0.000 0.194 85 D C 2.250 178.528 176.300 -0.036 0.000 0.994 85 D CA 1.194 55.181 54.000 -0.021 0.000 0.830 85 D CB -0.346 40.507 40.800 0.088 0.000 0.959 85 D HN 0.190 nan 8.370 nan 0.000 0.452 86 V N 0.864 120.735 119.914 -0.072 0.000 2.343 86 V HA -0.196 3.924 4.120 0.000 0.000 0.247 86 V C 2.684 178.725 176.094 -0.089 0.000 1.051 86 V CA 0.981 63.240 62.300 -0.069 0.000 1.036 86 V CB -0.437 31.319 31.823 -0.110 0.000 0.654 86 V HN 0.054 nan 8.190 nan 0.000 0.451 87 V N -1.111 118.698 119.914 -0.175 0.000 2.407 87 V HA -0.245 3.875 4.120 0.000 0.000 0.248 87 V C 2.256 178.282 176.094 -0.114 0.000 1.055 87 V CA 1.916 64.115 62.300 -0.167 0.000 1.049 87 V CB -0.769 30.901 31.823 -0.255 0.000 0.662 87 V HN 0.505 nan 8.190 nan 0.000 0.455 88 Y N 0.596 120.819 120.300 -0.129 0.000 2.263 88 Y HA -0.009 4.542 4.550 0.000 0.000 0.292 88 Y C 2.514 178.404 175.900 -0.018 0.000 1.130 88 Y CA 0.595 58.571 58.100 -0.208 0.000 1.179 88 Y CB -1.260 36.784 38.460 -0.694 0.000 0.998 88 Y HN 0.187 nan 8.280 nan 0.000 0.532 89 A N 0.036 122.979 122.820 0.205 0.000 1.902 89 A HA -0.132 4.189 4.320 0.000 0.000 0.217 89 A C 2.301 179.944 177.584 0.098 0.000 1.181 89 A CA 1.485 53.661 52.037 0.232 0.000 0.623 89 A CB -1.097 18.001 19.000 0.164 0.000 0.818 89 A HN 0.437 nan 8.150 nan 0.000 0.443 90 L N -0.734 120.518 121.223 0.048 0.000 2.093 90 L HA -0.187 4.153 4.340 0.000 0.000 0.208 90 L C 2.592 179.496 176.870 0.058 0.000 1.085 90 L CA 1.880 56.737 54.840 0.028 0.000 0.755 90 L CB -0.361 41.714 42.059 0.027 0.000 0.904 90 L HN 0.489 nan 8.230 nan 0.000 0.435 91 K N 0.304 120.755 120.400 0.086 0.000 2.026 91 K HA -0.190 4.130 4.320 0.000 0.000 0.208 91 K C 2.300 178.953 176.600 0.088 0.000 1.048 91 K CA 1.330 57.675 56.287 0.096 0.000 0.929 91 K CB -0.069 32.511 32.500 0.132 0.000 0.713 91 K HN 0.061 nan 8.250 nan 0.000 0.439 92 R N 0.034 120.600 120.500 0.109 0.000 2.105 92 R HA -0.098 4.242 4.340 0.000 0.000 0.239 92 R C 1.917 178.246 176.300 0.049 0.000 1.135 92 R CA 1.537 57.691 56.100 0.089 0.000 0.967 92 R CB -0.077 30.294 30.300 0.119 0.000 0.861 92 R HN 0.389 nan 8.270 nan 0.000 0.442 93 Q N -0.552 119.269 119.800 0.035 0.000 2.466 93 Q HA 0.046 4.386 4.340 0.000 0.000 0.210 93 Q C 0.776 176.793 176.000 0.028 0.000 0.961 93 Q CA 0.816 56.624 55.803 0.009 0.000 0.953 93 Q CB 0.665 29.383 28.738 -0.035 0.000 1.011 93 Q HN 0.560 nan 8.270 nan 0.000 0.516 94 G N 2.128 110.951 108.800 0.038 0.000 2.221 94 G HA2 -0.289 3.671 3.960 0.000 0.000 0.265 94 G HA3 -0.289 3.671 3.960 0.000 0.000 0.265 94 G C 0.241 175.168 174.900 0.044 0.000 1.041 94 G CA 0.064 45.187 45.100 0.038 0.000 0.807 94 G HN 0.306 nan 8.290 nan 0.000 0.502 95 R N 0.298 120.830 120.500 0.053 0.000 2.834 95 R HA 0.180 4.520 4.340 0.000 0.000 0.362 95 R C 0.358 176.687 176.300 0.048 0.000 1.147 95 R CA -0.203 55.936 56.100 0.065 0.000 1.125 95 R CB 0.242 30.619 30.300 0.129 0.000 1.361 95 R HN 0.279 nan 8.270 nan 0.000 0.598 96 T N 2.146 116.718 114.554 0.030 0.000 2.830 96 T HA -0.081 4.269 4.350 0.000 0.000 0.282 96 T C -0.022 174.676 174.700 -0.003 0.000 1.024 96 T CA 0.788 62.907 62.100 0.031 0.000 1.144 96 T CB 0.239 69.117 68.868 0.016 0.000 1.035 96 T HN 0.138 nan 8.240 nan 0.000 0.507 97 L N 5.000 126.268 121.223 0.075 0.000 2.362 97 L HA 0.551 4.891 4.340 0.000 0.000 0.275 97 L C -1.504 175.545 176.870 0.298 0.000 0.998 97 L CA -0.789 54.121 54.840 0.116 0.000 0.820 97 L CB 1.177 43.311 42.059 0.125 0.000 1.270 97 L HN 0.450 nan 8.230 nan 0.000 0.415 98 Y N 3.706 124.070 120.300 0.107 0.000 2.361 98 Y HA 0.649 5.199 4.550 0.000 0.000 0.332 98 Y C 1.221 177.165 175.900 0.074 0.000 1.101 98 Y CA -0.970 57.173 58.100 0.073 0.000 1.137 98 Y CB 1.858 40.338 38.460 0.034 0.000 1.207 98 Y HN 0.764 nan 8.280 nan 0.000 0.463 99 G N 1.382 110.260 108.800 0.131 0.000 2.192 99 G HA2 -0.230 3.730 3.960 0.000 0.000 0.193 99 G HA3 -0.230 3.730 3.960 0.000 0.000 0.193 99 G C -0.079 174.554 174.900 -0.445 0.000 0.999 99 G CA -0.359 44.644 45.100 -0.162 0.000 0.659 99 G HN 0.473 nan 8.290 nan 0.000 0.503 100 F N 1.332 121.284 119.950 0.002 0.000 2.815 100 F HA 0.546 5.073 4.527 0.000 0.000 0.335 100 F C 1.200 176.963 175.800 -0.062 0.000 1.179 100 F CA 0.448 58.431 58.000 -0.027 0.000 1.204 100 F CB 1.284 40.268 39.000 -0.026 0.000 1.050 100 F HN 0.889 nan 8.300 nan 0.000 0.510 101 G N -0.370 108.450 108.800 0.033 0.000 2.525 101 G HA2 0.410 4.370 3.960 0.000 0.000 0.685 101 G HA3 0.410 4.370 3.960 0.000 0.000 0.685 101 G C 0.036 174.911 174.900 -0.042 0.000 1.290 101 G CA -0.343 44.745 45.100 -0.020 0.000 0.915 101 G HN 1.054 nan 8.290 nan 0.000 0.548 102 G N 0.000 108.769 108.800 -0.052 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925