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 1s32_1_B DATA FIRST_RESID 22 DATA SEQUENCE LRDNIQGITK PAIRRLARRG GVKRISGLIY EETRGVLKVF LENVIRDAVT DATA SEQUENCE YTEHAKRKTV TAMDVVYALK RQGRTLYGFG G 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.869 176.870 -0.001 0.000 1.165 22 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 22 L CB 0.000 42.059 42.059 0.001 0.000 0.961 23 R N 0.430 120.930 120.500 0.000 0.000 4.963 23 R HA 0.227 4.567 4.340 0.000 0.000 0.301 23 R C -2.145 174.156 176.300 0.002 0.000 0.836 23 R CA -0.211 55.889 56.100 -0.000 0.000 1.344 23 R CB 0.286 30.585 30.300 -0.003 0.000 1.336 23 R HN 1.048 nan 8.270 nan 0.000 0.587 24 D N 3.726 124.128 120.400 0.004 0.000 2.316 24 D HA 0.178 4.818 4.640 0.000 0.000 0.245 24 D C 0.888 177.193 176.300 0.008 0.000 1.171 24 D CA -0.515 53.488 54.000 0.006 0.000 0.856 24 D CB 0.826 41.630 40.800 0.007 0.000 1.090 24 D HN 0.408 nan 8.370 nan 0.000 0.476 25 N N 2.061 120.766 118.700 0.009 0.000 1.555 25 N HA -0.369 4.371 4.740 0.000 0.000 0.117 25 N C 1.332 176.850 175.510 0.014 0.000 0.205 25 N CA 2.027 55.083 53.050 0.011 0.000 1.226 25 N CB -0.960 37.534 38.487 0.012 0.000 0.869 25 N HN 0.618 nan 8.380 nan 0.000 1.086 26 I N 2.212 122.792 120.570 0.017 0.000 2.315 26 I HA -0.227 3.943 4.170 0.000 0.000 0.251 26 I C 2.074 178.204 176.117 0.021 0.000 1.125 26 I CA 1.660 62.973 61.300 0.021 0.000 1.392 26 I CB -0.295 37.719 38.000 0.023 0.000 1.065 26 I HN 0.217 nan 8.210 nan 0.000 0.424 27 Q N 0.045 119.855 119.800 0.015 0.000 2.435 27 Q HA 0.058 4.398 4.340 0.000 0.000 0.207 27 Q C 2.201 178.205 176.000 0.006 0.000 0.956 27 Q CA 1.007 56.817 55.803 0.012 0.000 0.917 27 Q CB -0.634 28.108 28.738 0.007 0.000 0.997 27 Q HN 0.642 nan 8.270 nan 0.000 0.497 28 G N 0.954 109.758 108.800 0.007 0.000 2.448 28 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 28 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 28 G C 0.851 175.754 174.900 0.006 0.000 1.127 28 G CA 0.007 45.109 45.100 0.005 0.000 0.766 28 G HN 0.213 nan 8.290 nan 0.000 0.552 29 I N 3.406 123.984 120.570 0.013 0.000 2.357 29 I HA 0.098 4.268 4.170 0.000 0.000 0.300 29 I C 1.252 177.378 176.117 0.016 0.000 1.159 29 I CA -0.304 61.007 61.300 0.018 0.000 1.339 29 I CB -1.096 36.920 38.000 0.027 0.000 1.458 29 I HN 0.039 nan 8.210 nan 0.000 0.577 30 T N 2.053 116.607 114.554 0.000 0.000 2.766 30 T HA 0.139 4.489 4.350 0.000 0.000 0.295 30 T C 1.289 175.965 174.700 -0.040 0.000 1.024 30 T CA -0.495 61.589 62.100 -0.026 0.000 1.018 30 T CB 1.732 70.578 68.868 -0.038 0.000 1.002 30 T HN 0.623 nan 8.240 nan 0.000 0.532 31 K N 0.918 121.232 120.400 -0.144 0.000 2.009 31 K HA -0.064 4.256 4.320 0.000 0.000 0.210 31 K C -0.802 175.707 176.600 -0.151 0.000 1.049 31 K CA 1.375 57.463 56.287 -0.332 0.000 0.929 31 K CB -1.291 30.847 32.500 -0.604 0.000 0.714 31 K HN 0.440 nan 8.250 nan 0.000 0.440 32 P HA -0.129 nan 4.420 nan 0.000 0.216 32 P C 0.812 178.113 177.300 0.002 0.000 1.150 32 P CA 1.789 64.864 63.100 -0.041 0.000 0.837 32 P CB -0.020 31.655 31.700 -0.041 0.000 0.786 33 A N -0.628 122.195 122.820 0.004 0.000 1.873 33 A HA -0.153 4.167 4.320 0.000 0.000 0.215 33 A C 2.176 179.787 177.584 0.044 0.000 1.186 33 A CA 1.362 53.410 52.037 0.019 0.000 0.616 33 A CB -1.576 17.432 19.000 0.014 0.000 0.823 33 A HN 0.099 nan 8.150 nan 0.000 0.442 34 I N -0.801 119.818 120.570 0.082 0.000 2.286 34 I HA -0.248 3.922 4.170 0.000 0.000 0.248 34 I C 2.676 178.874 176.117 0.135 0.000 1.115 34 I CA 1.669 63.045 61.300 0.126 0.000 1.392 34 I CB -0.277 37.871 38.000 0.247 0.000 1.065 34 I HN 0.396 nan 8.210 nan 0.000 0.418 35 R N 1.241 121.842 120.500 0.169 0.000 2.075 35 R HA -0.124 4.216 4.340 0.000 0.000 0.232 35 R C 2.444 178.784 176.300 0.065 0.000 1.126 35 R CA 1.230 57.416 56.100 0.142 0.000 0.963 35 R CB -0.089 30.294 30.300 0.137 0.000 0.858 35 R HN 0.242 nan 8.270 nan 0.000 0.435 36 R N 0.292 120.819 120.500 0.045 0.000 2.081 36 R HA -0.105 4.235 4.340 0.000 0.000 0.235 36 R C 2.418 178.728 176.300 0.016 0.000 1.131 36 R CA 1.594 57.709 56.100 0.024 0.000 0.960 36 R CB -0.429 29.881 30.300 0.016 0.000 0.856 36 R HN 0.267 nan 8.270 nan 0.000 0.436 37 L N 0.163 121.395 121.223 0.015 0.000 2.012 37 L HA -0.200 4.140 4.340 0.000 0.000 0.210 37 L C 2.706 179.572 176.870 -0.006 0.000 1.073 37 L CA 1.411 56.250 54.840 -0.002 0.000 0.748 37 L CB -0.582 41.472 42.059 -0.009 0.000 0.891 37 L HN 0.255 nan 8.230 nan 0.000 0.431 38 A N -0.401 122.420 122.820 0.002 0.000 1.902 38 A HA -0.185 4.135 4.320 0.000 0.000 0.217 38 A C 2.363 179.945 177.584 -0.004 0.000 1.181 38 A CA 1.263 53.296 52.037 -0.008 0.000 0.623 38 A CB -0.390 18.606 19.000 -0.007 0.000 0.818 38 A HN 0.251 nan 8.150 nan 0.000 0.443 39 R N -0.534 119.970 120.500 0.007 0.000 2.073 39 R HA -0.125 4.215 4.340 0.000 0.000 0.234 39 R C 2.297 178.596 176.300 -0.001 0.000 1.134 39 R CA 1.699 57.802 56.100 0.005 0.000 0.952 39 R CB -0.749 29.558 30.300 0.011 0.000 0.850 39 R HN 0.668 nan 8.270 nan 0.000 0.433 40 R N 0.241 120.740 120.500 -0.002 0.000 2.152 40 R HA -0.075 4.265 4.340 0.000 0.000 0.232 40 R C 1.863 178.156 176.300 -0.011 0.000 1.117 40 R CA 1.502 57.599 56.100 -0.006 0.000 0.981 40 R CB -0.383 29.913 30.300 -0.007 0.000 0.870 40 R HN 0.296 nan 8.270 nan 0.000 0.451 41 G N -1.309 107.482 108.800 -0.014 0.000 2.920 41 G HA2 0.131 4.091 3.960 0.000 0.000 0.208 41 G HA3 0.131 4.091 3.960 0.000 0.000 0.208 41 G C 0.784 175.674 174.900 -0.016 0.000 1.159 41 G CA 0.335 45.423 45.100 -0.019 0.000 0.784 41 G HN 0.531 nan 8.290 nan 0.000 0.535 42 G N -1.201 107.593 108.800 -0.011 0.000 2.141 42 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 42 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 42 G C 0.235 175.129 174.900 -0.009 0.000 0.982 42 G CA 0.088 45.183 45.100 -0.009 0.000 0.662 42 G HN 0.683 nan 8.290 nan 0.000 0.527 43 V N 0.890 120.798 119.914 -0.011 0.000 2.488 43 V HA 0.363 4.483 4.120 0.000 0.000 0.277 43 V C 1.530 177.621 176.094 -0.004 0.000 1.046 43 V CA 0.977 63.270 62.300 -0.012 0.000 0.986 43 V CB 1.568 33.379 31.823 -0.020 0.000 0.989 43 V HN 0.407 nan 8.190 nan 0.000 0.475 44 K N 4.060 124.457 120.400 -0.005 0.000 2.276 44 K HA 0.210 4.530 4.320 0.000 0.000 0.198 44 K C 0.926 177.528 176.600 0.005 0.000 1.052 44 K CA 0.265 56.553 56.287 0.001 0.000 0.984 44 K CB 0.424 32.924 32.500 -0.001 0.000 0.836 44 K HN 0.603 nan 8.250 nan 0.000 0.490 45 R N 0.728 121.228 120.500 -0.001 0.000 2.621 45 R HA 0.426 4.766 4.340 0.000 0.000 0.284 45 R C -1.603 174.690 176.300 -0.012 0.000 0.998 45 R CA -0.496 55.605 56.100 0.002 0.000 0.895 45 R CB 1.333 31.633 30.300 0.000 0.000 1.195 45 R HN 0.023 nan 8.270 nan 0.000 0.450 46 I N 2.385 122.952 120.570 -0.005 0.000 2.466 46 I HA 0.240 4.410 4.170 0.000 0.000 0.289 46 I C 0.116 176.204 176.117 -0.049 0.000 1.026 46 I CA -0.810 60.459 61.300 -0.052 0.000 1.078 46 I CB 2.084 40.047 38.000 -0.062 0.000 1.249 46 I HN 0.566 nan 8.210 nan 0.000 0.429 47 S N 3.744 119.388 115.700 -0.093 0.000 2.576 47 S HA 0.214 4.684 4.470 0.000 0.000 0.276 47 S C 1.427 175.982 174.600 -0.074 0.000 1.339 47 S CA 0.181 58.344 58.200 -0.060 0.000 1.039 47 S CB 1.388 64.550 63.200 -0.063 0.000 0.902 47 S HN 0.852 nan 8.310 nan 0.000 0.516 48 G N 2.835 111.656 108.800 0.035 0.000 2.462 48 G HA2 -0.101 3.859 3.960 0.000 0.000 0.220 48 G HA3 -0.101 3.859 3.960 0.000 0.000 0.220 48 G C 1.152 176.109 174.900 0.095 0.000 1.121 48 G CA 0.740 45.926 45.100 0.144 0.000 0.758 48 G HN 0.736 nan 8.290 nan 0.000 0.559 49 L N 0.611 121.831 121.223 -0.005 0.000 2.478 49 L HA 0.077 4.417 4.340 0.000 0.000 0.223 49 L C 2.456 179.269 176.870 -0.095 0.000 1.140 49 L CA -0.273 54.556 54.840 -0.018 0.000 0.842 49 L CB -0.243 41.805 42.059 -0.019 0.000 0.953 49 L HN 0.093 nan 8.230 nan 0.000 0.452 50 I N -0.382 120.034 120.570 -0.256 0.000 2.226 50 I HA -0.296 3.874 4.170 0.000 0.000 0.245 50 I C 2.560 178.477 176.117 -0.333 0.000 1.100 50 I CA 1.833 62.921 61.300 -0.354 0.000 1.374 50 I CB -1.024 36.656 38.000 -0.532 0.000 1.057 50 I HN 0.218 nan 8.210 nan 0.000 0.413 51 Y N 1.355 121.652 120.300 -0.005 0.000 2.114 51 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 51 Y C 2.674 178.572 175.900 -0.003 0.000 1.165 51 Y CA 1.239 59.337 58.100 -0.005 0.000 1.148 51 Y CB -0.883 37.575 38.460 -0.004 0.000 0.972 51 Y HN 0.192 nan 8.280 nan 0.000 0.504 52 E N 0.063 120.333 120.200 0.117 0.000 2.106 52 E HA -0.189 4.161 4.350 0.000 0.000 0.192 52 E C 2.134 178.752 176.600 0.030 0.000 0.984 52 E CA 1.111 57.552 56.400 0.069 0.000 0.806 52 E CB -0.172 29.561 29.700 0.056 0.000 0.750 52 E HN 0.478 nan 8.360 nan 0.000 0.458 53 E N 0.432 120.632 120.200 -0.001 0.000 2.077 53 E HA -0.127 4.223 4.350 0.000 0.000 0.193 53 E C 1.948 178.541 176.600 -0.011 0.000 0.989 53 E CA 1.822 58.213 56.400 -0.015 0.000 0.800 53 E CB -0.211 29.464 29.700 -0.042 0.000 0.746 53 E HN 0.091 nan 8.360 nan 0.000 0.452 54 T N 0.374 114.916 114.554 -0.020 0.000 2.708 54 T HA -0.137 4.214 4.350 0.000 0.000 0.266 54 T C 1.838 176.545 174.700 0.012 0.000 1.037 54 T CA 1.514 63.607 62.100 -0.013 0.000 1.146 54 T CB -0.239 68.621 68.868 -0.013 0.000 0.865 54 T HN 0.183 nan 8.240 nan 0.000 0.435 55 R N 0.496 121.015 120.500 0.032 0.000 2.083 55 R HA -0.059 4.281 4.340 0.000 0.000 0.237 55 R C 2.915 179.235 176.300 0.034 0.000 1.137 55 R CA 1.414 57.536 56.100 0.037 0.000 0.951 55 R CB -0.846 29.481 30.300 0.045 0.000 0.851 55 R HN 0.458 nan 8.270 nan 0.000 0.434 56 G N 0.466 109.283 108.800 0.028 0.000 2.440 56 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 56 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 56 G C 1.479 176.399 174.900 0.035 0.000 1.154 56 G CA 0.812 45.929 45.100 0.028 0.000 0.767 56 G HN 0.143 nan 8.290 nan 0.000 0.552 57 V N 0.688 120.620 119.914 0.029 0.000 2.295 57 V HA -0.126 3.994 4.120 0.000 0.000 0.246 57 V C 2.682 178.818 176.094 0.070 0.000 1.049 57 V CA 1.667 63.990 62.300 0.038 0.000 1.024 57 V CB -0.421 31.409 31.823 0.012 0.000 0.648 57 V HN 0.373 nan 8.190 nan 0.000 0.447 58 L N 0.437 121.690 121.223 0.050 0.000 2.083 58 L HA -0.179 4.161 4.340 0.000 0.000 0.209 58 L C 2.395 179.343 176.870 0.130 0.000 1.083 58 L CA 2.213 57.099 54.840 0.076 0.000 0.752 58 L CB -0.770 41.309 42.059 0.034 0.000 0.899 58 L HN 0.262 nan 8.230 nan 0.000 0.433 59 K N -1.036 119.415 120.400 0.085 0.000 2.032 59 K HA -0.154 4.166 4.320 0.000 0.000 0.209 59 K C 1.916 178.563 176.600 0.078 0.000 1.048 59 K CA 1.933 58.263 56.287 0.072 0.000 0.927 59 K CB -0.175 32.352 32.500 0.046 0.000 0.712 59 K HN 0.291 nan 8.250 nan 0.000 0.441 60 V N 1.085 121.048 119.914 0.082 0.000 2.343 60 V HA -0.241 3.879 4.120 0.000 0.000 0.247 60 V C 2.046 178.193 176.094 0.090 0.000 1.051 60 V CA 1.961 64.303 62.300 0.069 0.000 1.036 60 V CB -0.590 31.272 31.823 0.065 0.000 0.654 60 V HN 0.341 nan 8.190 nan 0.000 0.451 61 F N 0.329 120.277 119.950 -0.002 0.000 2.069 61 F HA -0.214 4.313 4.527 0.000 0.000 0.298 61 F C 2.111 177.910 175.800 -0.003 0.000 1.113 61 F CA 1.851 59.849 58.000 -0.003 0.000 1.214 61 F CB -0.294 38.703 39.000 -0.005 0.000 0.978 61 F HN 0.013 nan 8.300 nan 0.000 0.474 62 L N 0.038 121.358 121.223 0.161 0.000 2.012 62 L HA -0.241 4.099 4.340 0.000 0.000 0.210 62 L C 2.416 179.258 176.870 -0.046 0.000 1.073 62 L CA 1.857 56.727 54.840 0.049 0.000 0.748 62 L CB -0.874 41.246 42.059 0.102 0.000 0.891 62 L HN 0.211 nan 8.230 nan 0.000 0.431 63 E N -0.019 120.168 120.200 -0.021 0.000 2.058 63 E HA -0.228 4.122 4.350 0.000 0.000 0.194 63 E C 1.995 178.550 176.600 -0.075 0.000 0.997 63 E CA 1.378 57.758 56.400 -0.034 0.000 0.801 63 E CB -0.159 29.533 29.700 -0.014 0.000 0.746 63 E HN 0.469 nan 8.360 nan 0.000 0.450 64 N N 0.398 119.029 118.700 -0.114 0.000 2.084 64 N HA -0.133 4.607 4.740 0.000 0.000 0.190 64 N C 2.020 177.423 175.510 -0.179 0.000 1.030 64 N CA 1.093 54.057 53.050 -0.144 0.000 0.849 64 N CB -0.427 37.960 38.487 -0.166 0.000 1.012 64 N HN 0.019 nan 8.380 nan 0.000 0.423 65 V N 1.871 121.616 119.914 -0.283 0.000 2.270 65 V HA -0.148 3.972 4.120 0.000 0.000 0.245 65 V C 2.351 178.381 176.094 -0.108 0.000 1.043 65 V CA 1.188 63.344 62.300 -0.239 0.000 1.014 65 V CB -0.466 31.138 31.823 -0.366 0.000 0.645 65 V HN 0.197 nan 8.190 nan 0.000 0.447 66 I N -0.138 120.380 120.570 -0.088 0.000 2.208 66 I HA -0.281 3.889 4.170 0.000 0.000 0.245 66 I C 2.774 178.875 176.117 -0.026 0.000 1.097 66 I CA 1.873 63.151 61.300 -0.037 0.000 1.363 66 I CB -0.485 37.500 38.000 -0.024 0.000 1.051 66 I HN 0.252 nan 8.210 nan 0.000 0.413 67 R N 1.091 121.564 120.500 -0.044 0.000 2.096 67 R HA -0.242 4.098 4.340 0.000 0.000 0.240 67 R C 1.816 178.085 176.300 -0.052 0.000 1.139 67 R CA 2.434 58.508 56.100 -0.043 0.000 0.952 67 R CB -0.258 30.011 30.300 -0.053 0.000 0.854 67 R HN 0.291 nan 8.270 nan 0.000 0.436 68 D N 0.021 120.387 120.400 -0.057 0.000 2.117 68 D HA -0.078 4.562 4.640 0.000 0.000 0.198 68 D C 1.755 178.064 176.300 0.016 0.000 0.982 68 D CA 1.478 55.433 54.000 -0.076 0.000 0.828 68 D CB -0.280 40.496 40.800 -0.039 0.000 0.967 68 D HN 0.413 nan 8.370 nan 0.000 0.464 69 A N 0.459 123.336 122.820 0.095 0.000 1.902 69 A HA -0.150 4.170 4.320 0.000 0.000 0.217 69 A C 2.466 180.136 177.584 0.144 0.000 1.181 69 A CA 1.285 53.431 52.037 0.183 0.000 0.623 69 A CB -0.799 18.254 19.000 0.089 0.000 0.818 69 A HN 0.150 nan 8.150 nan 0.000 0.443 70 V N -0.207 119.742 119.914 0.060 0.000 2.407 70 V HA -0.226 3.894 4.120 0.000 0.000 0.248 70 V C 2.713 178.830 176.094 0.038 0.000 1.055 70 V CA 2.426 64.752 62.300 0.045 0.000 1.049 70 V CB -1.236 30.596 31.823 0.015 0.000 0.662 70 V HN 0.615 nan 8.190 nan 0.000 0.455 71 T N -1.049 113.491 114.554 -0.023 0.000 2.788 71 T HA -0.207 4.143 4.350 0.000 0.000 0.268 71 T C 1.713 176.390 174.700 -0.038 0.000 1.044 71 T CA 1.785 63.836 62.100 -0.082 0.000 1.139 71 T CB -0.362 68.381 68.868 -0.207 0.000 0.867 71 T HN 0.539 nan 8.240 nan 0.000 0.454 72 Y N 1.361 121.698 120.300 0.062 0.000 2.263 72 Y HA -0.130 4.420 4.550 0.000 0.000 0.292 72 Y C 3.022 178.995 175.900 0.121 0.000 1.130 72 Y CA 0.895 59.052 58.100 0.096 0.000 1.179 72 Y CB -0.561 37.972 38.460 0.122 0.000 0.998 72 Y HN 0.163 nan 8.280 nan 0.000 0.532 73 T N -0.117 114.579 114.554 0.237 0.000 2.674 73 T HA -0.201 4.149 4.350 0.000 0.000 0.265 73 T C 1.574 176.345 174.700 0.118 0.000 1.039 73 T CA 1.744 63.935 62.100 0.152 0.000 1.150 73 T CB -0.318 68.610 68.868 0.100 0.000 0.864 73 T HN 0.400 nan 8.240 nan 0.000 0.427 74 E N 0.065 120.322 120.200 0.095 0.000 2.085 74 E HA -0.215 4.135 4.350 0.000 0.000 0.194 74 E C 2.130 178.772 176.600 0.069 0.000 0.994 74 E CA 1.295 57.732 56.400 0.062 0.000 0.801 74 E CB -0.254 29.471 29.700 0.043 0.000 0.743 74 E HN 0.601 nan 8.360 nan 0.000 0.453 75 H N 0.351 119.445 119.070 0.040 0.000 2.421 75 H HA -0.029 4.527 4.556 0.000 0.000 0.298 75 H C 1.622 176.982 175.328 0.053 0.000 1.087 75 H CA 1.589 57.661 56.048 0.041 0.000 1.330 75 H CB 0.058 29.852 29.762 0.053 0.000 1.388 75 H HN 0.135 nan 8.280 nan 0.000 0.526 76 A N 0.076 122.956 122.820 0.099 0.000 2.251 76 A HA 0.115 4.435 4.320 0.000 0.000 0.209 76 A C 0.641 178.225 177.584 0.001 0.000 1.187 76 A CA 0.375 52.444 52.037 0.054 0.000 0.823 76 A CB -0.206 18.869 19.000 0.126 0.000 0.846 76 A HN 0.532 nan 8.150 nan 0.000 0.486 77 K N -0.663 119.728 120.400 -0.015 0.000 3.096 77 K HA -0.179 4.141 4.320 0.000 0.000 0.266 77 K C -0.270 176.334 176.600 0.007 0.000 1.043 77 K CA 0.840 57.117 56.287 -0.016 0.000 0.758 77 K CB -1.254 31.223 32.500 -0.038 0.000 1.260 77 K HN 0.656 nan 8.250 nan 0.000 0.481 78 R N 0.029 120.544 120.500 0.025 0.000 2.856 78 R HA 0.378 4.718 4.340 0.000 0.000 0.258 78 R C 0.682 176.998 176.300 0.027 0.000 1.066 78 R CA -0.913 55.204 56.100 0.028 0.000 1.045 78 R CB 0.869 31.193 30.300 0.041 0.000 1.178 78 R HN 0.015 nan 8.270 nan 0.000 0.499 79 K N -0.001 120.412 120.400 0.023 0.000 2.374 79 K HA 0.165 4.485 4.320 0.000 0.000 0.202 79 K C -0.492 176.121 176.600 0.022 0.000 1.040 79 K CA 0.302 56.601 56.287 0.020 0.000 1.085 79 K CB 1.362 33.871 32.500 0.014 0.000 0.873 79 K HN 0.432 nan 8.250 nan 0.000 0.539 80 T N 1.473 116.043 114.554 0.026 0.000 2.791 80 T HA 0.243 4.593 4.350 0.000 0.000 0.288 80 T C -0.217 174.502 174.700 0.032 0.000 0.999 80 T CA -0.550 61.566 62.100 0.026 0.000 0.952 80 T CB 2.194 71.076 68.868 0.022 0.000 0.938 80 T HN -0.248 nan 8.240 nan 0.000 0.444 81 V N 5.143 125.074 119.914 0.029 0.000 2.479 81 V HA 0.264 4.384 4.120 0.000 0.000 0.281 81 V C 1.246 177.352 176.094 0.021 0.000 1.031 81 V CA -0.329 61.991 62.300 0.033 0.000 1.038 81 V CB 0.184 32.023 31.823 0.026 0.000 0.981 81 V HN 1.086 nan 8.190 nan 0.000 0.478 82 T N 2.544 117.110 114.554 0.021 0.000 2.881 82 T HA 0.596 4.947 4.350 0.000 0.000 0.278 82 T C 1.326 176.007 174.700 -0.031 0.000 0.982 82 T CA -0.085 62.016 62.100 0.002 0.000 0.989 82 T CB 1.774 70.645 68.868 0.005 0.000 1.058 82 T HN 0.642 nan 8.240 nan 0.000 0.529 83 A N 1.235 124.034 122.820 -0.034 0.000 1.908 83 A HA -0.041 4.279 4.320 0.000 0.000 0.218 83 A C 2.371 179.870 177.584 -0.142 0.000 1.181 83 A CA 1.407 53.406 52.037 -0.063 0.000 0.627 83 A CB -0.922 18.098 19.000 0.033 0.000 0.818 83 A HN 0.775 nan 8.150 nan 0.000 0.445 84 M N 0.096 119.581 119.600 -0.191 0.000 2.159 84 M HA -0.132 4.348 4.480 0.000 0.000 0.263 84 M C 1.438 177.417 176.300 -0.535 0.000 1.063 84 M CA 1.363 56.380 55.300 -0.472 0.000 1.110 84 M CB -1.536 30.812 32.600 -0.419 0.000 1.374 84 M HN 0.368 nan 8.290 nan 0.000 0.411 85 D N 0.066 120.362 120.400 -0.174 0.000 2.123 85 D HA -0.116 4.524 4.640 0.000 0.000 0.196 85 D C 2.260 178.557 176.300 -0.005 0.000 0.992 85 D CA 1.157 55.158 54.000 0.002 0.000 0.833 85 D CB -0.275 40.588 40.800 0.104 0.000 0.954 85 D HN 0.177 nan 8.370 nan 0.000 0.455 86 V N 0.711 120.586 119.914 -0.065 0.000 2.307 86 V HA -0.195 3.925 4.120 0.000 0.000 0.245 86 V C 2.714 178.759 176.094 -0.082 0.000 1.045 86 V CA 0.967 63.232 62.300 -0.058 0.000 1.024 86 V CB -0.501 31.260 31.823 -0.103 0.000 0.651 86 V HN 0.044 nan 8.190 nan 0.000 0.449 87 V N -0.767 119.042 119.914 -0.176 0.000 2.282 87 V HA -0.336 3.784 4.120 0.000 0.000 0.249 87 V C 2.166 178.211 176.094 -0.081 0.000 1.057 87 V CA 2.351 64.558 62.300 -0.156 0.000 1.032 87 V CB -0.855 30.822 31.823 -0.243 0.000 0.645 87 V HN 0.571 nan 8.190 nan 0.000 0.447 88 Y N 0.077 120.309 120.300 -0.114 0.000 2.181 88 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 88 Y C 2.573 178.480 175.900 0.012 0.000 1.146 88 Y CA 0.764 58.748 58.100 -0.192 0.000 1.164 88 Y CB -0.436 37.609 38.460 -0.691 0.000 0.982 88 Y HN 0.248 nan 8.280 nan 0.000 0.515 89 A N 0.453 123.425 122.820 0.254 0.000 1.877 89 A HA -0.168 4.152 4.320 0.000 0.000 0.216 89 A C 2.173 179.820 177.584 0.104 0.000 1.186 89 A CA 1.440 53.630 52.037 0.254 0.000 0.620 89 A CB -1.064 18.040 19.000 0.173 0.000 0.822 89 A HN 0.462 nan 8.150 nan 0.000 0.443 90 L N -0.707 120.547 121.223 0.052 0.000 2.046 90 L HA -0.215 4.125 4.340 0.000 0.000 0.208 90 L C 2.629 179.532 176.870 0.056 0.000 1.077 90 L CA 1.988 56.843 54.840 0.026 0.000 0.747 90 L CB -0.376 41.699 42.059 0.028 0.000 0.896 90 L HN 0.499 nan 8.230 nan 0.000 0.432 91 K N 0.974 121.426 120.400 0.088 0.000 2.057 91 K HA -0.202 4.118 4.320 0.000 0.000 0.207 91 K C 2.242 178.893 176.600 0.085 0.000 1.049 91 K CA 1.472 57.815 56.287 0.095 0.000 0.931 91 K CB -0.041 32.537 32.500 0.130 0.000 0.714 91 K HN 0.305 nan 8.250 nan 0.000 0.440 92 R N 0.060 120.623 120.500 0.105 0.000 2.235 92 R HA -0.067 4.273 4.340 0.000 0.000 0.213 92 R C 1.284 177.610 176.300 0.044 0.000 1.059 92 R CA 1.155 57.303 56.100 0.081 0.000 0.997 92 R CB -0.141 30.226 30.300 0.111 0.000 0.884 92 R HN 0.308 nan 8.270 nan 0.000 0.462 93 Q N 0.584 120.404 119.800 0.033 0.000 2.320 93 Q HA 0.150 4.490 4.340 0.000 0.000 0.201 93 Q C 0.301 176.314 176.000 0.021 0.000 0.910 93 Q CA 0.325 56.130 55.803 0.004 0.000 0.946 93 Q CB 0.977 29.689 28.738 -0.044 0.000 1.062 93 Q HN 0.667 nan 8.270 nan 0.000 0.503 94 G N 2.085 110.905 108.800 0.033 0.000 2.176 94 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 94 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 94 G C 0.139 175.063 174.900 0.041 0.000 1.024 94 G CA -0.030 45.091 45.100 0.034 0.000 0.755 94 G HN 0.324 nan 8.290 nan 0.000 0.507 95 R N 0.402 120.932 120.500 0.049 0.000 2.881 95 R HA 0.227 4.568 4.340 0.000 0.000 0.331 95 R C 0.247 176.574 176.300 0.045 0.000 1.207 95 R CA -0.253 55.885 56.100 0.063 0.000 1.265 95 R CB 0.392 30.767 30.300 0.125 0.000 1.351 95 R HN 0.259 nan 8.270 nan 0.000 0.613 96 T N 1.876 116.444 114.554 0.023 0.000 2.891 96 T HA -0.049 4.301 4.350 0.000 0.000 0.296 96 T C -0.109 174.583 174.700 -0.013 0.000 1.025 96 T CA 0.538 62.651 62.100 0.023 0.000 1.149 96 T CB 0.450 69.325 68.868 0.011 0.000 1.007 96 T HN 0.099 nan 8.240 nan 0.000 0.528 97 L N 4.792 126.055 121.223 0.067 0.000 2.333 97 L HA 0.540 4.880 4.340 0.000 0.000 0.280 97 L C -1.405 175.640 176.870 0.292 0.000 1.004 97 L CA -0.777 54.128 54.840 0.109 0.000 0.820 97 L CB 0.960 43.086 42.059 0.112 0.000 1.247 97 L HN 0.459 nan 8.230 nan 0.000 0.416 98 Y N 3.416 123.785 120.300 0.115 0.000 2.387 98 Y HA 0.639 5.189 4.550 0.000 0.000 0.330 98 Y C 1.258 177.219 175.900 0.102 0.000 1.133 98 Y CA -1.030 57.122 58.100 0.087 0.000 1.152 98 Y CB 1.914 40.401 38.460 0.045 0.000 1.215 98 Y HN 0.749 nan 8.280 nan 0.000 0.466 99 G N 1.078 109.971 108.800 0.154 0.000 2.184 99 G HA2 -0.246 3.714 3.960 0.000 0.000 0.206 99 G HA3 -0.246 3.714 3.960 0.000 0.000 0.206 99 G C -0.062 174.579 174.900 -0.431 0.000 0.995 99 G CA -0.218 44.807 45.100 -0.125 0.000 0.651 99 G HN 0.493 nan 8.290 nan 0.000 0.511 100 F N 0.311 120.267 119.950 0.011 0.000 2.815 100 F HA 0.505 5.032 4.527 0.000 0.000 0.323 100 F C 1.586 177.353 175.800 -0.055 0.000 1.151 100 F CA 0.545 58.533 58.000 -0.020 0.000 1.191 100 F CB 1.441 40.429 39.000 -0.020 0.000 1.069 100 F HN 0.695 nan 8.300 nan 0.000 0.514 101 G N -0.462 108.366 108.800 0.046 0.000 2.480 101 G HA2 0.259 4.219 3.960 0.000 0.000 0.193 101 G HA3 0.259 4.219 3.960 0.000 0.000 0.193 101 G C 0.362 175.249 174.900 -0.021 0.000 1.004 101 G CA -0.151 44.945 45.100 -0.007 0.000 0.696 101 G HN 0.941 nan 8.290 nan 0.000 0.478 102 G N 0.000 108.806 108.800 0.010 0.000 0.000 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 102 G CA 0.000 45.112 45.100 0.019 0.000 0.000 102 G HN 0.000 nan 8.290 nan 0.000 0.000