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 3mgr_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 0.008 0.000 2.045 24 D CA 0.000 54.003 54.000 0.005 0.000 0.868 24 D CB 0.000 40.802 40.800 0.003 0.000 0.688 25 N N -0.254 118.451 118.700 0.008 0.000 3.594 25 N HA -0.261 4.479 4.740 0.000 0.000 0.203 25 N C 1.050 176.569 175.510 0.014 0.000 0.298 25 N CA 1.942 54.999 53.050 0.011 0.000 2.288 25 N CB -1.383 37.110 38.487 0.011 0.000 1.381 25 N HN 0.352 nan 8.380 nan 0.000 0.377 26 I N 2.665 123.245 120.570 0.017 0.000 2.226 26 I HA -0.141 4.029 4.170 0.000 0.000 0.245 26 I C 2.019 178.149 176.117 0.021 0.000 1.100 26 I CA 1.791 63.104 61.300 0.022 0.000 1.374 26 I CB -0.428 37.587 38.000 0.025 0.000 1.057 26 I HN 0.289 nan 8.210 nan 0.000 0.413 27 Q N 0.235 120.045 119.800 0.017 0.000 2.437 27 Q HA -0.002 4.338 4.340 0.000 0.000 0.210 27 Q C 2.122 178.127 176.000 0.007 0.000 0.972 27 Q CA 1.043 56.854 55.803 0.013 0.000 0.903 27 Q CB -0.668 28.076 28.738 0.009 0.000 0.967 27 Q HN 0.660 nan 8.270 nan 0.000 0.486 28 G N 0.826 109.631 108.800 0.008 0.000 2.471 28 G HA2 -0.092 3.868 3.960 0.000 0.000 0.219 28 G HA3 -0.092 3.868 3.960 0.000 0.000 0.219 28 G C 0.849 175.753 174.900 0.007 0.000 1.125 28 G CA -0.079 45.024 45.100 0.006 0.000 0.775 28 G HN 0.195 nan 8.290 nan 0.000 0.548 29 I N 3.262 123.841 120.570 0.014 0.000 2.347 29 I HA 0.140 4.310 4.170 0.000 0.000 0.294 29 I C 0.757 176.885 176.117 0.019 0.000 1.090 29 I CA -0.099 61.212 61.300 0.019 0.000 1.314 29 I CB -0.515 37.501 38.000 0.027 0.000 1.423 29 I HN -0.013 nan 8.210 nan 0.000 0.503 30 T N 2.163 116.721 114.554 0.007 0.000 2.918 30 T HA 0.249 4.599 4.350 0.000 0.000 0.283 30 T C 1.162 175.845 174.700 -0.029 0.000 1.001 30 T CA -0.831 61.257 62.100 -0.019 0.000 1.041 30 T CB 2.242 71.091 68.868 -0.032 0.000 1.028 30 T HN 0.657 nan 8.240 nan 0.000 0.511 31 K N 1.490 121.812 120.400 -0.131 0.000 2.052 31 K HA -0.140 4.180 4.320 0.000 0.000 0.215 31 K C -0.688 175.822 176.600 -0.149 0.000 1.053 31 K CA 1.883 57.972 56.287 -0.330 0.000 0.934 31 K CB -1.309 30.795 32.500 -0.659 0.000 0.717 31 K HN 0.496 nan 8.250 nan 0.000 0.450 32 P HA -0.171 nan 4.420 nan 0.000 0.216 32 P C 1.076 178.381 177.300 0.009 0.000 1.150 32 P CA 2.061 65.140 63.100 -0.035 0.000 0.837 32 P CB -0.124 31.553 31.700 -0.039 0.000 0.786 33 A N -0.134 122.692 122.820 0.010 0.000 1.898 33 A HA -0.128 4.192 4.320 0.000 0.000 0.216 33 A C 2.355 179.967 177.584 0.046 0.000 1.181 33 A CA 1.315 53.365 52.037 0.023 0.000 0.620 33 A CB -1.532 17.478 19.000 0.016 0.000 0.819 33 A HN 0.121 nan 8.150 nan 0.000 0.442 34 I N -0.745 119.876 120.570 0.086 0.000 2.315 34 I HA -0.241 3.929 4.170 0.000 0.000 0.248 34 I C 2.670 178.865 176.117 0.129 0.000 1.117 34 I CA 1.629 63.005 61.300 0.126 0.000 1.404 34 I CB -0.264 37.882 38.000 0.244 0.000 1.071 34 I HN 0.421 nan 8.210 nan 0.000 0.419 35 R N 1.372 121.972 120.500 0.167 0.000 2.075 35 R HA -0.136 4.204 4.340 0.000 0.000 0.232 35 R C 2.423 178.761 176.300 0.064 0.000 1.126 35 R CA 1.282 57.465 56.100 0.140 0.000 0.963 35 R CB -0.165 30.222 30.300 0.145 0.000 0.858 35 R HN 0.232 nan 8.270 nan 0.000 0.435 36 R N 0.437 120.964 120.500 0.045 0.000 2.091 36 R HA -0.136 4.204 4.340 0.000 0.000 0.238 36 R C 2.452 178.760 176.300 0.015 0.000 1.136 36 R CA 1.819 57.933 56.100 0.024 0.000 0.959 36 R CB -0.514 29.796 30.300 0.016 0.000 0.856 36 R HN 0.280 nan 8.270 nan 0.000 0.437 37 L N 0.177 121.408 121.223 0.014 0.000 1.994 37 L HA -0.196 4.144 4.340 0.000 0.000 0.208 37 L C 2.770 179.635 176.870 -0.008 0.000 1.071 37 L CA 1.426 56.264 54.840 -0.003 0.000 0.745 37 L CB -0.696 41.358 42.059 -0.009 0.000 0.892 37 L HN 0.243 nan 8.230 nan 0.000 0.431 38 A N -0.167 122.653 122.820 -0.001 0.000 1.917 38 A HA -0.236 4.084 4.320 0.000 0.000 0.219 38 A C 2.396 179.977 177.584 -0.006 0.000 1.182 38 A CA 1.675 53.706 52.037 -0.010 0.000 0.633 38 A CB -0.485 18.509 19.000 -0.009 0.000 0.819 38 A HN 0.292 nan 8.150 nan 0.000 0.448 39 R N -0.865 119.637 120.500 0.005 0.000 2.070 39 R HA -0.103 4.237 4.340 0.000 0.000 0.233 39 R C 2.340 178.639 176.300 -0.002 0.000 1.137 39 R CA 1.553 57.655 56.100 0.004 0.000 0.945 39 R CB -0.769 29.537 30.300 0.010 0.000 0.845 39 R HN 0.664 nan 8.270 nan 0.000 0.430 40 R N 0.338 120.837 120.500 -0.003 0.000 2.139 40 R HA -0.108 4.232 4.340 0.000 0.000 0.243 40 R C 1.827 178.119 176.300 -0.012 0.000 1.145 40 R CA 1.655 57.751 56.100 -0.007 0.000 0.976 40 R CB -0.431 29.864 30.300 -0.008 0.000 0.866 40 R HN 0.317 nan 8.270 nan 0.000 0.449 41 G N -1.531 107.260 108.800 -0.016 0.000 3.088 41 G HA2 0.173 4.133 3.960 0.000 0.000 0.212 41 G HA3 0.173 4.133 3.960 0.000 0.000 0.212 41 G C 0.720 175.610 174.900 -0.017 0.000 1.173 41 G CA 0.298 45.386 45.100 -0.020 0.000 0.779 41 G HN 0.529 nan 8.290 nan 0.000 0.540 42 G N -1.107 107.686 108.800 -0.012 0.000 2.136 42 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 42 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 42 G C 0.198 175.092 174.900 -0.010 0.000 0.989 42 G CA 0.062 45.156 45.100 -0.009 0.000 0.682 42 G HN 0.669 nan 8.290 nan 0.000 0.522 43 V N 0.931 120.838 119.914 -0.011 0.000 2.455 43 V HA 0.324 4.444 4.120 0.000 0.000 0.273 43 V C 1.573 177.664 176.094 -0.005 0.000 1.045 43 V CA 0.864 63.156 62.300 -0.013 0.000 0.976 43 V CB 1.534 33.344 31.823 -0.022 0.000 0.993 43 V HN 0.391 nan 8.190 nan 0.000 0.475 44 K N 4.038 124.435 120.400 -0.005 0.000 2.128 44 K HA 0.184 4.504 4.320 0.000 0.000 0.202 44 K C 0.950 177.553 176.600 0.004 0.000 1.050 44 K CA 0.499 56.787 56.287 0.001 0.000 0.966 44 K CB 0.369 32.869 32.500 -0.001 0.000 0.759 44 K HN 0.558 nan 8.250 nan 0.000 0.454 45 R N 0.588 121.087 120.500 -0.002 0.000 2.621 45 R HA 0.444 4.784 4.340 0.000 0.000 0.284 45 R C -1.526 174.766 176.300 -0.013 0.000 0.998 45 R CA -0.498 55.603 56.100 0.001 0.000 0.895 45 R CB 1.443 31.743 30.300 0.000 0.000 1.195 45 R HN 0.023 nan 8.270 nan 0.000 0.450 46 I N 1.961 122.526 120.570 -0.008 0.000 2.499 46 I HA 0.188 4.358 4.170 0.000 0.000 0.288 46 I C 0.018 176.106 176.117 -0.050 0.000 1.048 46 I CA -0.729 60.539 61.300 -0.054 0.000 1.062 46 I CB 2.116 40.084 38.000 -0.052 0.000 1.238 46 I HN 0.514 nan 8.210 nan 0.000 0.426 47 S N 3.521 119.166 115.700 -0.091 0.000 2.576 47 S HA 0.223 4.694 4.470 0.000 0.000 0.276 47 S C 1.383 175.939 174.600 -0.074 0.000 1.339 47 S CA 0.214 58.378 58.200 -0.060 0.000 1.039 47 S CB 1.333 64.496 63.200 -0.062 0.000 0.902 47 S HN 0.846 nan 8.310 nan 0.000 0.516 48 G N 3.230 112.051 108.800 0.035 0.000 2.448 48 G HA2 -0.063 3.897 3.960 0.000 0.000 0.219 48 G HA3 -0.063 3.897 3.960 0.000 0.000 0.219 48 G C 1.101 176.074 174.900 0.121 0.000 1.127 48 G CA 0.460 45.654 45.100 0.157 0.000 0.766 48 G HN 0.718 nan 8.290 nan 0.000 0.552 49 L N 0.602 121.830 121.223 0.008 0.000 2.478 49 L HA 0.114 4.454 4.340 0.000 0.000 0.223 49 L C 2.354 179.176 176.870 -0.081 0.000 1.140 49 L CA -0.278 54.559 54.840 -0.006 0.000 0.842 49 L CB -0.144 41.908 42.059 -0.012 0.000 0.953 49 L HN 0.096 nan 8.230 nan 0.000 0.452 50 I N -0.543 119.881 120.570 -0.244 0.000 2.361 50 I HA -0.271 3.899 4.170 0.000 0.000 0.251 50 I C 2.399 178.320 176.117 -0.326 0.000 1.133 50 I CA 1.745 62.836 61.300 -0.348 0.000 1.413 50 I CB -0.792 36.905 38.000 -0.505 0.000 1.073 50 I HN 0.244 nan 8.210 nan 0.000 0.424 51 Y N 1.035 121.333 120.300 -0.004 0.000 2.200 51 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 51 Y C 2.614 178.513 175.900 -0.002 0.000 1.137 51 Y CA 0.888 58.986 58.100 -0.004 0.000 1.163 51 Y CB -0.595 37.863 38.460 -0.003 0.000 0.988 51 Y HN 0.127 nan 8.280 nan 0.000 0.518 52 E N 0.234 120.505 120.200 0.119 0.000 2.107 52 E HA -0.173 4.177 4.350 0.000 0.000 0.191 52 E C 2.087 178.704 176.600 0.028 0.000 0.982 52 E CA 0.977 57.418 56.400 0.068 0.000 0.809 52 E CB -0.164 29.570 29.700 0.058 0.000 0.756 52 E HN 0.451 nan 8.360 nan 0.000 0.459 53 E N 0.472 120.671 120.200 -0.001 0.000 2.058 53 E HA -0.146 4.204 4.350 0.000 0.000 0.194 53 E C 1.939 178.534 176.600 -0.009 0.000 0.997 53 E CA 2.041 58.433 56.400 -0.014 0.000 0.801 53 E CB -0.250 29.427 29.700 -0.038 0.000 0.746 53 E HN 0.115 nan 8.360 nan 0.000 0.450 54 T N 0.267 114.809 114.554 -0.019 0.000 2.746 54 T HA -0.128 4.222 4.350 0.000 0.000 0.267 54 T C 1.860 176.567 174.700 0.013 0.000 1.039 54 T CA 1.473 63.566 62.100 -0.013 0.000 1.142 54 T CB -0.235 68.620 68.868 -0.020 0.000 0.866 54 T HN 0.176 nan 8.240 nan 0.000 0.444 55 R N 0.475 120.994 120.500 0.032 0.000 2.081 55 R HA -0.030 4.310 4.340 0.000 0.000 0.235 55 R C 2.929 179.249 176.300 0.035 0.000 1.131 55 R CA 1.304 57.427 56.100 0.038 0.000 0.960 55 R CB -0.778 29.550 30.300 0.046 0.000 0.856 55 R HN 0.456 nan 8.270 nan 0.000 0.436 56 G N 0.491 109.308 108.800 0.029 0.000 2.446 56 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 56 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 56 G C 1.467 176.389 174.900 0.037 0.000 1.168 56 G CA 0.848 45.966 45.100 0.029 0.000 0.771 56 G HN 0.137 nan 8.290 nan 0.000 0.551 57 V N 0.664 120.597 119.914 0.032 0.000 2.295 57 V HA -0.132 3.988 4.120 0.000 0.000 0.246 57 V C 2.689 178.829 176.094 0.076 0.000 1.049 57 V CA 1.650 63.977 62.300 0.044 0.000 1.024 57 V CB -0.478 31.357 31.823 0.019 0.000 0.648 57 V HN 0.350 nan 8.190 nan 0.000 0.447 58 L N 0.487 121.743 121.223 0.056 0.000 2.042 58 L HA -0.191 4.149 4.340 0.000 0.000 0.210 58 L C 2.409 179.356 176.870 0.128 0.000 1.076 58 L CA 2.265 57.153 54.840 0.080 0.000 0.749 58 L CB -0.883 41.198 42.059 0.037 0.000 0.893 58 L HN 0.295 nan 8.230 nan 0.000 0.432 59 K N -1.166 119.284 120.400 0.084 0.000 2.032 59 K HA -0.164 4.157 4.320 0.000 0.000 0.209 59 K C 1.923 178.569 176.600 0.077 0.000 1.048 59 K CA 2.004 58.334 56.287 0.071 0.000 0.927 59 K CB -0.199 32.329 32.500 0.046 0.000 0.712 59 K HN 0.275 nan 8.250 nan 0.000 0.441 60 V N 1.025 120.987 119.914 0.080 0.000 2.343 60 V HA -0.235 3.885 4.120 0.000 0.000 0.247 60 V C 2.029 178.173 176.094 0.083 0.000 1.051 60 V CA 1.977 64.316 62.300 0.066 0.000 1.036 60 V CB -0.600 31.258 31.823 0.058 0.000 0.654 60 V HN 0.357 nan 8.190 nan 0.000 0.451 61 F N 0.326 120.276 119.950 -0.001 0.000 2.069 61 F HA -0.234 4.293 4.527 0.000 0.000 0.298 61 F C 2.088 177.887 175.800 -0.001 0.000 1.113 61 F CA 1.917 59.916 58.000 -0.001 0.000 1.214 61 F CB -0.238 38.760 39.000 -0.002 0.000 0.978 61 F HN 0.023 nan 8.300 nan 0.000 0.474 62 L N -0.052 121.259 121.223 0.146 0.000 2.056 62 L HA -0.201 4.139 4.340 0.000 0.000 0.207 62 L C 2.398 179.239 176.870 -0.047 0.000 1.078 62 L CA 1.628 56.492 54.840 0.040 0.000 0.749 62 L CB -0.827 41.298 42.059 0.111 0.000 0.901 62 L HN 0.182 nan 8.230 nan 0.000 0.433 63 E N 0.117 120.304 120.200 -0.022 0.000 2.065 63 E HA -0.255 4.095 4.350 0.000 0.000 0.201 63 E C 1.986 178.540 176.600 -0.076 0.000 1.016 63 E CA 1.595 57.973 56.400 -0.036 0.000 0.818 63 E CB -0.130 29.560 29.700 -0.017 0.000 0.749 63 E HN 0.445 nan 8.360 nan 0.000 0.453 64 N N 0.164 118.795 118.700 -0.115 0.000 2.084 64 N HA -0.135 4.605 4.740 0.000 0.000 0.190 64 N C 1.970 177.368 175.510 -0.187 0.000 1.030 64 N CA 1.185 54.147 53.050 -0.147 0.000 0.849 64 N CB -0.391 37.996 38.487 -0.165 0.000 1.012 64 N HN 0.027 nan 8.380 nan 0.000 0.423 65 V N 1.515 121.249 119.914 -0.299 0.000 2.358 65 V HA -0.114 4.006 4.120 0.000 0.000 0.246 65 V C 2.299 178.323 176.094 -0.117 0.000 1.047 65 V CA 1.082 63.228 62.300 -0.257 0.000 1.035 65 V CB -0.390 31.194 31.823 -0.397 0.000 0.658 65 V HN 0.193 nan 8.190 nan 0.000 0.452 66 I N -0.248 120.265 120.570 -0.095 0.000 2.252 66 I HA -0.223 3.947 4.170 0.000 0.000 0.245 66 I C 2.762 178.861 176.117 -0.029 0.000 1.102 66 I CA 1.573 62.849 61.300 -0.041 0.000 1.385 66 I CB -0.430 37.554 38.000 -0.026 0.000 1.064 66 I HN 0.213 nan 8.210 nan 0.000 0.414 67 R N 1.104 121.578 120.500 -0.045 0.000 2.115 67 R HA -0.266 4.074 4.340 0.000 0.000 0.239 67 R C 1.898 178.168 176.300 -0.051 0.000 1.133 67 R CA 2.573 58.646 56.100 -0.045 0.000 0.935 67 R CB -0.294 29.974 30.300 -0.054 0.000 0.853 67 R HN 0.279 nan 8.270 nan 0.000 0.433 68 D N -0.261 120.105 120.400 -0.056 0.000 2.117 68 D HA -0.107 4.533 4.640 0.000 0.000 0.197 68 D C 1.739 178.047 176.300 0.015 0.000 0.987 68 D CA 1.563 55.520 54.000 -0.071 0.000 0.829 68 D CB -0.316 40.466 40.800 -0.031 0.000 0.961 68 D HN 0.435 nan 8.370 nan 0.000 0.460 69 A N 0.352 123.232 122.820 0.100 0.000 1.877 69 A HA -0.146 4.174 4.320 0.000 0.000 0.216 69 A C 2.451 180.123 177.584 0.148 0.000 1.186 69 A CA 1.306 53.456 52.037 0.189 0.000 0.620 69 A CB -0.790 18.264 19.000 0.090 0.000 0.822 69 A HN 0.158 nan 8.150 nan 0.000 0.443 70 V N -0.172 119.779 119.914 0.062 0.000 2.594 70 V HA -0.189 3.931 4.120 0.000 0.000 0.253 70 V C 2.613 178.728 176.094 0.036 0.000 1.069 70 V CA 2.287 64.615 62.300 0.045 0.000 1.082 70 V CB -1.084 30.749 31.823 0.016 0.000 0.680 70 V HN 0.611 nan 8.190 nan 0.000 0.469 71 T N -1.183 113.360 114.554 -0.019 0.000 2.904 71 T HA -0.135 4.215 4.350 0.000 0.000 0.267 71 T C 1.677 176.344 174.700 -0.056 0.000 1.059 71 T CA 1.377 63.428 62.100 -0.083 0.000 1.137 71 T CB -0.279 68.470 68.868 -0.198 0.000 0.879 71 T HN 0.534 nan 8.240 nan 0.000 0.467 72 Y N 1.344 121.681 120.300 0.061 0.000 2.286 72 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 72 Y C 2.985 178.955 175.900 0.116 0.000 1.124 72 Y CA 0.745 58.903 58.100 0.097 0.000 1.178 72 Y CB -0.416 38.118 38.460 0.123 0.000 1.010 72 Y HN 0.155 nan 8.280 nan 0.000 0.536 73 T N -0.118 114.575 114.554 0.233 0.000 2.684 73 T HA -0.205 4.145 4.350 0.000 0.000 0.267 73 T C 1.541 176.311 174.700 0.117 0.000 1.036 73 T CA 1.749 63.937 62.100 0.147 0.000 1.148 73 T CB -0.299 68.626 68.868 0.095 0.000 0.863 73 T HN 0.404 nan 8.240 nan 0.000 0.436 74 E N -0.053 120.205 120.200 0.097 0.000 2.110 74 E HA -0.195 4.155 4.350 0.000 0.000 0.193 74 E C 2.140 178.787 176.600 0.078 0.000 0.988 74 E CA 1.171 57.611 56.400 0.066 0.000 0.804 74 E CB -0.205 29.521 29.700 0.044 0.000 0.745 74 E HN 0.585 nan 8.360 nan 0.000 0.458 75 H N 0.386 119.482 119.070 0.043 0.000 2.353 75 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 75 H C 1.641 177.003 175.328 0.055 0.000 1.090 75 H CA 1.701 57.776 56.048 0.045 0.000 1.327 75 H CB -0.007 29.792 29.762 0.061 0.000 1.383 75 H HN 0.130 nan 8.280 nan 0.000 0.508 76 A N 0.135 123.027 122.820 0.119 0.000 2.252 76 A HA 0.063 4.383 4.320 0.000 0.000 0.207 76 A C 0.685 178.275 177.584 0.011 0.000 1.194 76 A CA 0.571 52.647 52.037 0.064 0.000 0.809 76 A CB -0.399 18.678 19.000 0.128 0.000 0.814 76 A HN 0.594 nan 8.150 nan 0.000 0.482 77 K N -0.970 119.425 120.400 -0.009 0.000 3.071 77 K HA -0.197 4.123 4.320 0.000 0.000 0.265 77 K C -0.058 176.548 176.600 0.010 0.000 1.060 77 K CA 1.062 57.342 56.287 -0.011 0.000 0.767 77 K CB -1.382 31.099 32.500 -0.031 0.000 1.241 77 K HN 0.671 nan 8.250 nan 0.000 0.486 78 R N 0.192 120.709 120.500 0.028 0.000 2.758 78 R HA 0.355 4.695 4.340 0.000 0.000 0.265 78 R C 0.699 177.015 176.300 0.026 0.000 1.016 78 R CA -0.830 55.287 56.100 0.029 0.000 1.040 78 R CB 0.753 31.077 30.300 0.040 0.000 1.152 78 R HN 0.022 nan 8.270 nan 0.000 0.503 79 K N -0.045 120.368 120.400 0.021 0.000 2.358 79 K HA 0.147 4.467 4.320 0.000 0.000 0.200 79 K C -0.478 176.134 176.600 0.020 0.000 1.030 79 K CA 0.333 56.631 56.287 0.018 0.000 1.097 79 K CB 1.208 33.715 32.500 0.013 0.000 0.862 79 K HN 0.447 nan 8.250 nan 0.000 0.534 80 T N 1.306 115.874 114.554 0.023 0.000 2.786 80 T HA 0.242 4.592 4.350 0.000 0.000 0.283 80 T C -0.248 174.469 174.700 0.028 0.000 0.992 80 T CA -0.595 61.517 62.100 0.022 0.000 0.954 80 T CB 2.159 71.038 68.868 0.019 0.000 0.934 80 T HN -0.257 nan 8.240 nan 0.000 0.440 81 V N 5.104 125.032 119.914 0.024 0.000 2.415 81 V HA 0.252 4.372 4.120 0.000 0.000 0.267 81 V C 1.273 177.373 176.094 0.010 0.000 1.042 81 V CA -0.428 61.887 62.300 0.025 0.000 1.000 81 V CB -0.071 31.764 31.823 0.019 0.000 1.015 81 V HN 1.084 nan 8.190 nan 0.000 0.478 82 T N 2.525 117.085 114.554 0.009 0.000 2.902 82 T HA 0.569 4.919 4.350 0.000 0.000 0.280 82 T C 1.382 176.052 174.700 -0.049 0.000 0.992 82 T CA -0.072 62.020 62.100 -0.013 0.000 1.015 82 T CB 1.748 70.611 68.868 -0.009 0.000 1.044 82 T HN 0.648 nan 8.240 nan 0.000 0.520 83 A N 1.376 124.163 122.820 -0.055 0.000 1.940 83 A HA -0.052 4.268 4.320 0.000 0.000 0.219 83 A C 2.333 179.821 177.584 -0.159 0.000 1.176 83 A CA 1.412 53.396 52.037 -0.089 0.000 0.631 83 A CB -0.895 18.107 19.000 0.002 0.000 0.814 83 A HN 0.766 nan 8.150 nan 0.000 0.446 84 M N -0.028 119.449 119.600 -0.204 0.000 2.175 84 M HA -0.096 4.384 4.480 0.000 0.000 0.264 84 M C 1.363 177.322 176.300 -0.569 0.000 1.063 84 M CA 1.209 56.226 55.300 -0.472 0.000 1.119 84 M CB -1.473 30.880 32.600 -0.412 0.000 1.377 84 M HN 0.351 nan 8.290 nan 0.000 0.415 85 D N 0.059 120.335 120.400 -0.206 0.000 2.123 85 D HA -0.117 4.523 4.640 0.000 0.000 0.196 85 D C 2.259 178.547 176.300 -0.020 0.000 0.992 85 D CA 1.121 55.101 54.000 -0.032 0.000 0.833 85 D CB -0.237 40.615 40.800 0.086 0.000 0.954 85 D HN 0.166 nan 8.370 nan 0.000 0.455 86 V N 0.549 120.415 119.914 -0.080 0.000 2.283 86 V HA -0.184 3.936 4.120 0.000 0.000 0.243 86 V C 2.700 178.746 176.094 -0.079 0.000 1.039 86 V CA 0.919 63.179 62.300 -0.066 0.000 1.016 86 V CB -0.491 31.263 31.823 -0.116 0.000 0.650 86 V HN 0.040 nan 8.190 nan 0.000 0.449 87 V N -0.731 119.084 119.914 -0.165 0.000 2.282 87 V HA -0.346 3.774 4.120 0.000 0.000 0.249 87 V C 2.164 178.217 176.094 -0.069 0.000 1.057 87 V CA 2.400 64.615 62.300 -0.143 0.000 1.032 87 V CB -0.814 30.877 31.823 -0.219 0.000 0.645 87 V HN 0.584 nan 8.190 nan 0.000 0.447 88 Y N -0.157 120.075 120.300 -0.114 0.000 2.242 88 Y HA -0.151 4.399 4.550 0.001 0.000 0.291 88 Y C 2.537 178.437 175.900 0.000 0.000 1.137 88 Y CA 0.649 58.636 58.100 -0.187 0.000 1.181 88 Y CB -0.372 37.695 38.460 -0.655 0.000 0.989 88 Y HN 0.257 nan 8.280 nan 0.000 0.527 89 A N 0.419 123.388 122.820 0.248 0.000 1.902 89 A HA -0.159 4.161 4.320 0.000 0.000 0.217 89 A C 2.166 179.816 177.584 0.109 0.000 1.181 89 A CA 1.346 53.537 52.037 0.256 0.000 0.623 89 A CB -1.012 18.096 19.000 0.181 0.000 0.818 89 A HN 0.450 nan 8.150 nan 0.000 0.443 90 L N -0.664 120.596 121.223 0.062 0.000 2.017 90 L HA -0.214 4.126 4.340 0.000 0.000 0.208 90 L C 2.669 179.580 176.870 0.069 0.000 1.073 90 L CA 1.954 56.819 54.840 0.041 0.000 0.745 90 L CB -0.429 41.658 42.059 0.046 0.000 0.894 90 L HN 0.422 nan 8.230 nan 0.000 0.432 91 K N 0.718 121.177 120.400 0.098 0.000 2.044 91 K HA -0.249 4.072 4.320 0.000 0.000 0.210 91 K C 2.249 178.902 176.600 0.089 0.000 1.049 91 K CA 2.084 58.434 56.287 0.105 0.000 0.927 91 K CB -0.076 32.508 32.500 0.140 0.000 0.713 91 K HN 0.340 nan 8.250 nan 0.000 0.443 92 R N -0.171 120.393 120.500 0.106 0.000 2.235 92 R HA -0.040 4.300 4.340 0.000 0.000 0.213 92 R C 1.314 177.641 176.300 0.046 0.000 1.059 92 R CA 0.855 57.004 56.100 0.082 0.000 0.997 92 R CB -0.005 30.363 30.300 0.112 0.000 0.884 92 R HN 0.135 nan 8.270 nan 0.000 0.462 93 Q N 0.707 120.527 119.800 0.034 0.000 2.365 93 Q HA 0.104 4.444 4.340 0.000 0.000 0.203 93 Q C 0.651 176.666 176.000 0.024 0.000 0.929 93 Q CA 0.812 56.618 55.803 0.004 0.000 0.948 93 Q CB 0.869 29.579 28.738 -0.047 0.000 1.043 93 Q HN 0.703 nan 8.270 nan 0.000 0.505 94 G N 2.054 110.877 108.800 0.037 0.000 2.198 94 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 94 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 94 G C 0.277 175.205 174.900 0.048 0.000 1.025 94 G CA 0.115 45.239 45.100 0.040 0.000 0.769 94 G HN 0.309 nan 8.290 nan 0.000 0.507 95 R N 0.307 120.842 120.500 0.059 0.000 2.834 95 R HA 0.180 4.520 4.340 0.000 0.000 0.362 95 R C 0.218 176.555 176.300 0.062 0.000 1.147 95 R CA -0.243 55.902 56.100 0.076 0.000 1.125 95 R CB 0.277 30.662 30.300 0.142 0.000 1.361 95 R HN 0.259 nan 8.270 nan 0.000 0.598 96 T N 2.295 116.874 114.554 0.042 0.000 2.709 96 T HA -0.083 4.267 4.350 0.000 0.000 0.269 96 T C 0.045 174.752 174.700 0.012 0.000 1.008 96 T CA 0.660 62.789 62.100 0.048 0.000 1.194 96 T CB 0.112 69.003 68.868 0.038 0.000 0.986 96 T HN 0.139 nan 8.240 nan 0.000 0.508 97 L N 5.715 126.996 121.223 0.096 0.000 2.307 97 L HA 0.529 4.869 4.340 0.000 0.000 0.284 97 L C -1.171 175.891 176.870 0.320 0.000 1.023 97 L CA -0.697 54.226 54.840 0.138 0.000 0.810 97 L CB 0.727 42.877 42.059 0.153 0.000 1.231 97 L HN 0.428 nan 8.230 nan 0.000 0.423 98 Y N 3.628 123.995 120.300 0.111 0.000 2.361 98 Y HA 0.629 5.179 4.550 0.000 0.000 0.332 98 Y C 1.213 177.148 175.900 0.059 0.000 1.101 98 Y CA -1.138 57.006 58.100 0.074 0.000 1.137 98 Y CB 1.782 40.262 38.460 0.033 0.000 1.207 98 Y HN 0.749 nan 8.280 nan 0.000 0.463 99 G N 1.183 110.048 108.800 0.109 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 -0.071 174.544 174.900 -0.474 0.000 0.999 99 G CA -0.329 44.653 45.100 -0.197 0.000 0.659 99 G HN 0.488 nan 8.290 nan 0.000 0.503 100 F N 0.923 120.878 119.950 0.007 0.000 2.815 100 F HA 0.462 4.989 4.527 -0.000 0.000 0.323 100 F C 1.748 177.513 175.800 -0.057 0.000 1.151 100 F CA 0.267 58.253 58.000 -0.023 0.000 1.191 100 F CB 1.249 40.236 39.000 -0.022 0.000 1.069 100 F HN 0.176 nan 8.300 nan 0.000 0.514 101 G N 0.149 108.977 108.800 0.047 0.000 3.233 101 G HA2 0.314 4.274 3.960 0.000 0.000 0.227 101 G HA3 0.314 4.274 3.960 0.000 0.000 0.227 101 G C 0.939 175.826 174.900 -0.022 0.000 1.175 101 G CA 0.171 45.266 45.100 -0.008 0.000 0.781 101 G HN 0.399 nan 8.290 nan 0.000 0.542 102 G N 0.000 108.791 108.800 -0.015 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 45.090 45.100 -0.017 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925