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 3kwq_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 0.000 176.304 176.300 0.006 0.000 2.045 24 D CA 0.000 54.004 54.000 0.006 0.000 0.868 24 D CB 0.000 40.805 40.800 0.008 0.000 0.688 25 N N 1.636 120.341 118.700 0.008 0.000 2.149 25 N HA -0.151 4.589 4.740 0.000 0.000 0.188 25 N C 1.772 177.288 175.510 0.010 0.000 1.019 25 N CA 0.816 53.871 53.050 0.008 0.000 0.857 25 N CB 0.109 38.602 38.487 0.010 0.000 0.997 25 N HN 0.493 nan 8.380 nan 0.000 0.426 26 I N 1.911 122.489 120.570 0.013 0.000 2.423 26 I HA -0.202 3.968 4.170 0.000 0.000 0.254 26 I C 1.666 177.791 176.117 0.015 0.000 1.151 26 I CA 1.326 62.636 61.300 0.017 0.000 1.421 26 I CB -0.144 37.868 38.000 0.021 0.000 1.079 26 I HN -0.005 nan 8.210 nan 0.000 0.431 27 Q N 0.200 120.006 119.800 0.010 0.000 2.482 27 Q HA 0.108 4.448 4.340 0.000 0.000 0.209 27 Q C 2.076 178.075 176.000 -0.001 0.000 0.961 27 Q CA 0.844 56.650 55.803 0.005 0.000 0.945 27 Q CB -0.409 28.330 28.738 0.002 0.000 1.012 27 Q HN 0.633 nan 8.270 nan 0.000 0.515 28 G N 0.666 109.467 108.800 0.002 0.000 2.403 28 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 28 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 28 G C 0.840 175.739 174.900 -0.002 0.000 1.154 28 G CA -0.117 44.983 45.100 -0.001 0.000 0.784 28 G HN 0.218 nan 8.290 nan 0.000 0.538 29 I N 3.302 123.873 120.570 0.003 0.000 2.471 29 I HA 0.102 4.272 4.170 0.000 0.000 0.294 29 I C 1.058 177.176 176.117 0.002 0.000 1.123 29 I CA -0.118 61.184 61.300 0.004 0.000 1.336 29 I CB -0.685 37.322 38.000 0.011 0.000 1.430 29 I HN 0.060 nan 8.210 nan 0.000 0.533 30 T N 2.491 117.038 114.554 -0.012 0.000 2.899 30 T HA 0.229 4.579 4.350 0.000 0.000 0.284 30 T C 1.226 175.893 174.700 -0.055 0.000 1.004 30 T CA -0.740 61.338 62.100 -0.036 0.000 1.043 30 T CB 1.977 70.820 68.868 -0.042 0.000 1.013 30 T HN 0.624 nan 8.240 nan 0.000 0.518 31 K N 1.297 121.610 120.400 -0.144 0.000 2.034 31 K HA -0.122 4.198 4.320 0.000 0.000 0.214 31 K C -0.866 175.646 176.600 -0.146 0.000 1.051 31 K CA 1.775 57.879 56.287 -0.304 0.000 0.931 31 K CB -1.303 30.840 32.500 -0.596 0.000 0.715 31 K HN 0.442 nan 8.250 nan 0.000 0.446 32 P HA -0.136 nan 4.420 nan 0.000 0.219 32 P C 0.668 177.964 177.300 -0.006 0.000 1.146 32 P CA 1.742 64.815 63.100 -0.045 0.000 0.808 32 P CB 0.003 31.675 31.700 -0.046 0.000 0.779 33 A N -0.471 122.345 122.820 -0.005 0.000 1.840 33 A HA -0.152 4.168 4.320 0.000 0.000 0.214 33 A C 2.167 179.768 177.584 0.030 0.000 1.198 33 A CA 1.287 53.328 52.037 0.007 0.000 0.608 33 A CB -1.541 17.459 19.000 0.001 0.000 0.839 33 A HN 0.058 nan 8.150 nan 0.000 0.443 34 I N -0.536 120.070 120.570 0.059 0.000 2.194 34 I HA -0.342 3.828 4.170 0.000 0.000 0.246 34 I C 2.756 178.944 176.117 0.118 0.000 1.093 34 I CA 1.726 63.090 61.300 0.106 0.000 1.355 34 I CB -0.460 37.673 38.000 0.222 0.000 1.046 34 I HN 0.328 nan 8.210 nan 0.000 0.413 35 R N 0.352 120.941 120.500 0.148 0.000 2.105 35 R HA -0.140 4.200 4.340 0.000 0.000 0.239 35 R C 2.439 178.775 176.300 0.061 0.000 1.135 35 R CA 1.207 57.385 56.100 0.129 0.000 0.967 35 R CB -0.281 30.083 30.300 0.108 0.000 0.861 35 R HN 0.408 nan 8.270 nan 0.000 0.442 36 R N 0.338 120.862 120.500 0.039 0.000 2.090 36 R HA -0.005 4.335 4.340 0.000 0.000 0.228 36 R C 2.292 178.600 176.300 0.012 0.000 1.110 36 R CA 0.797 56.908 56.100 0.019 0.000 0.973 36 R CB -0.249 30.057 30.300 0.010 0.000 0.869 36 R HN 0.178 nan 8.270 nan 0.000 0.440 37 L N 0.341 121.571 121.223 0.012 0.000 1.932 37 L HA -0.214 4.126 4.340 0.000 0.000 0.217 37 L C 2.710 179.578 176.870 -0.003 0.000 1.077 37 L CA 1.531 56.369 54.840 -0.003 0.000 0.765 37 L CB -0.799 41.254 42.059 -0.011 0.000 0.888 37 L HN 0.209 nan 8.230 nan 0.000 0.433 38 A N -0.227 122.594 122.820 0.002 0.000 1.915 38 A HA -0.299 4.021 4.320 0.000 0.000 0.220 38 A C 2.330 179.912 177.584 -0.002 0.000 1.198 38 A CA 2.070 54.104 52.037 -0.005 0.000 0.647 38 A CB -0.671 18.325 19.000 -0.006 0.000 0.825 38 A HN 0.344 nan 8.150 nan 0.000 0.456 39 R N -0.775 119.729 120.500 0.007 0.000 2.136 39 R HA -0.220 4.120 4.340 0.000 0.000 0.242 39 R C 2.306 178.606 176.300 -0.000 0.000 1.131 39 R CA 2.005 58.108 56.100 0.006 0.000 0.937 39 R CB -0.988 29.319 30.300 0.010 0.000 0.863 39 R HN 0.741 nan 8.270 nan 0.000 0.435 40 R N 0.204 120.703 120.500 -0.002 0.000 2.226 40 R HA -0.120 4.220 4.340 0.000 0.000 0.246 40 R C 1.896 178.192 176.300 -0.008 0.000 1.161 40 R CA 1.772 57.868 56.100 -0.005 0.000 0.997 40 R CB -0.490 29.805 30.300 -0.008 0.000 0.870 40 R HN 0.367 nan 8.270 nan 0.000 0.465 41 G N -1.385 107.409 108.800 -0.010 0.000 2.985 41 G HA2 0.167 4.127 3.960 0.000 0.000 0.209 41 G HA3 0.167 4.127 3.960 0.000 0.000 0.209 41 G C 0.679 175.573 174.900 -0.010 0.000 1.165 41 G CA 0.235 45.328 45.100 -0.012 0.000 0.776 41 G HN 0.541 nan 8.290 nan 0.000 0.541 42 G N -0.781 108.015 108.800 -0.007 0.000 2.204 42 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 42 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 42 G C 0.015 174.911 174.900 -0.007 0.000 1.062 42 G CA -0.045 45.052 45.100 -0.006 0.000 0.798 42 G HN 0.627 nan 8.290 nan 0.000 0.496 43 V N 0.283 120.193 119.914 -0.007 0.000 2.498 43 V HA 0.413 4.533 4.120 0.000 0.000 0.279 43 V C 1.515 177.607 176.094 -0.003 0.000 1.048 43 V CA 0.745 63.040 62.300 -0.009 0.000 0.967 43 V CB 1.638 33.453 31.823 -0.013 0.000 0.988 43 V HN 0.490 nan 8.190 nan 0.000 0.473 44 K N 4.024 124.421 120.400 -0.005 0.000 2.190 44 K HA 0.218 4.538 4.320 0.000 0.000 0.202 44 K C 0.486 177.088 176.600 0.003 0.000 1.045 44 K CA 0.406 56.693 56.287 0.000 0.000 0.976 44 K CB 0.404 32.903 32.500 -0.001 0.000 0.849 44 K HN 0.460 nan 8.250 nan 0.000 0.468 45 R N 1.048 121.547 120.500 -0.002 0.000 2.575 45 R HA 0.401 4.741 4.340 0.000 0.000 0.293 45 R C -1.046 175.246 176.300 -0.014 0.000 0.983 45 R CA -0.545 55.555 56.100 0.000 0.000 0.887 45 R CB 1.660 31.959 30.300 -0.001 0.000 1.184 45 R HN 0.149 nan 8.270 nan 0.000 0.445 46 I N 1.256 121.820 120.570 -0.009 0.000 2.389 46 I HA 0.179 4.349 4.170 0.000 0.000 0.288 46 I C 1.076 177.150 176.117 -0.072 0.000 0.999 46 I CA -0.591 60.675 61.300 -0.058 0.000 1.129 46 I CB 1.953 39.913 38.000 -0.066 0.000 1.288 46 I HN 0.524 nan 8.210 nan 0.000 0.444 47 S N 4.034 119.668 115.700 -0.110 0.000 2.592 47 S HA 0.136 4.606 4.470 0.000 0.000 0.256 47 S C 1.347 175.874 174.600 -0.122 0.000 1.369 47 S CA 0.553 58.701 58.200 -0.087 0.000 0.984 47 S CB 1.052 64.198 63.200 -0.088 0.000 0.919 47 S HN 0.819 nan 8.310 nan 0.000 0.576 48 G N 0.404 109.189 108.800 -0.025 0.000 2.459 48 G HA2 0.055 4.015 3.960 0.000 0.000 0.213 48 G HA3 0.055 4.015 3.960 0.000 0.000 0.213 48 G C 1.317 176.239 174.900 0.036 0.000 1.155 48 G CA 0.294 45.446 45.100 0.086 0.000 0.811 48 G HN 0.647 nan 8.290 nan 0.000 0.534 49 L N 0.982 122.189 121.223 -0.027 0.000 2.275 49 L HA -0.015 4.325 4.340 0.000 0.000 0.215 49 L C 2.609 179.422 176.870 -0.096 0.000 1.119 49 L CA 0.015 54.842 54.840 -0.022 0.000 0.790 49 L CB -0.454 41.593 42.059 -0.019 0.000 0.919 49 L HN 0.082 nan 8.230 nan 0.000 0.443 50 I N -0.136 120.283 120.570 -0.251 0.000 2.185 50 I HA -0.350 3.820 4.170 0.000 0.000 0.246 50 I C 2.623 178.568 176.117 -0.287 0.000 1.088 50 I CA 1.995 63.102 61.300 -0.321 0.000 1.347 50 I CB -1.078 36.635 38.000 -0.479 0.000 1.041 50 I HN 0.236 nan 8.210 nan 0.000 0.415 51 Y N 1.122 121.420 120.300 -0.003 0.000 2.128 51 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 51 Y C 2.666 178.564 175.900 -0.002 0.000 1.154 51 Y CA 1.190 59.287 58.100 -0.004 0.000 1.149 51 Y CB -0.750 37.708 38.460 -0.004 0.000 0.976 51 Y HN 0.217 nan 8.280 nan 0.000 0.505 52 E N -0.177 120.096 120.200 0.121 0.000 2.158 52 E HA -0.155 4.195 4.350 0.000 0.000 0.191 52 E C 2.066 178.687 176.600 0.035 0.000 0.982 52 E CA 0.865 57.308 56.400 0.071 0.000 0.823 52 E CB -0.058 29.676 29.700 0.057 0.000 0.766 52 E HN 0.444 nan 8.360 nan 0.000 0.468 53 E N 0.385 120.590 120.200 0.008 0.000 2.106 53 E HA -0.090 4.260 4.350 0.000 0.000 0.192 53 E C 1.838 178.438 176.600 0.001 0.000 0.984 53 E CA 1.375 57.772 56.400 -0.004 0.000 0.806 53 E CB -0.123 29.559 29.700 -0.029 0.000 0.750 53 E HN 0.041 nan 8.360 nan 0.000 0.458 54 T N 0.338 114.890 114.554 -0.003 0.000 2.867 54 T HA -0.034 4.316 4.350 0.000 0.000 0.268 54 T C 1.709 176.422 174.700 0.022 0.000 1.057 54 T CA 0.877 62.979 62.100 0.004 0.000 1.136 54 T CB -0.076 68.795 68.868 0.005 0.000 0.874 54 T HN 0.145 nan 8.240 nan 0.000 0.466 55 R N 0.558 121.080 120.500 0.037 0.000 2.062 55 R HA -0.014 4.326 4.340 0.000 0.000 0.231 55 R C 2.924 179.245 176.300 0.035 0.000 1.136 55 R CA 1.423 57.546 56.100 0.038 0.000 0.948 55 R CB -0.939 29.388 30.300 0.045 0.000 0.845 55 R HN 0.415 nan 8.270 nan 0.000 0.430 56 G N 0.754 109.574 108.800 0.033 0.000 2.442 56 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 56 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 56 G C 1.500 176.426 174.900 0.043 0.000 1.141 56 G CA 0.923 46.043 45.100 0.033 0.000 0.763 56 G HN 0.144 nan 8.290 nan 0.000 0.554 57 V N 0.621 120.559 119.914 0.041 0.000 2.427 57 V HA -0.101 4.019 4.120 0.000 0.000 0.248 57 V C 2.637 178.786 176.094 0.091 0.000 1.051 57 V CA 1.504 63.839 62.300 0.059 0.000 1.048 57 V CB -0.418 31.429 31.823 0.041 0.000 0.666 57 V HN 0.357 nan 8.190 nan 0.000 0.456 58 L N 0.357 121.614 121.223 0.058 0.000 2.083 58 L HA -0.146 4.194 4.340 0.000 0.000 0.209 58 L C 2.366 179.306 176.870 0.117 0.000 1.083 58 L CA 2.073 56.946 54.840 0.055 0.000 0.752 58 L CB -0.709 41.353 42.059 0.005 0.000 0.899 58 L HN 0.252 nan 8.230 nan 0.000 0.433 59 K N -0.979 119.474 120.400 0.087 0.000 2.001 59 K HA -0.124 4.196 4.320 0.000 0.000 0.208 59 K C 1.915 178.573 176.600 0.097 0.000 1.048 59 K CA 1.872 58.209 56.287 0.082 0.000 0.932 59 K CB -0.187 32.344 32.500 0.052 0.000 0.715 59 K HN 0.254 nan 8.250 nan 0.000 0.437 60 V N 1.528 121.495 119.914 0.088 0.000 2.324 60 V HA -0.272 3.848 4.120 0.000 0.000 0.250 60 V C 2.103 178.249 176.094 0.086 0.000 1.060 60 V CA 2.127 64.468 62.300 0.067 0.000 1.042 60 V CB -0.669 31.188 31.823 0.056 0.000 0.650 60 V HN 0.344 nan 8.190 nan 0.000 0.450 61 F N 0.367 120.317 119.950 0.001 0.000 2.026 61 F HA -0.228 4.299 4.527 0.000 0.000 0.296 61 F C 2.187 177.988 175.800 0.001 0.000 1.133 61 F CA 1.999 59.999 58.000 0.000 0.000 1.188 61 F CB -0.298 38.700 39.000 -0.002 0.000 0.968 61 F HN -0.002 nan 8.300 nan 0.000 0.476 62 L N 0.257 121.711 121.223 0.386 0.000 1.971 62 L HA -0.288 4.052 4.340 0.000 0.000 0.215 62 L C 2.433 179.340 176.870 0.061 0.000 1.072 62 L CA 2.112 57.091 54.840 0.232 0.000 0.758 62 L CB -1.134 41.031 42.059 0.177 0.000 0.889 62 L HN 0.265 nan 8.230 nan 0.000 0.433 63 E N 0.106 120.332 120.200 0.042 0.000 2.065 63 E HA -0.259 4.091 4.350 0.000 0.000 0.201 63 E C 1.996 178.578 176.600 -0.029 0.000 1.016 63 E CA 1.570 57.975 56.400 0.008 0.000 0.818 63 E CB -0.336 29.370 29.700 0.010 0.000 0.749 63 E HN 0.510 nan 8.360 nan 0.000 0.453 64 N N 0.544 119.201 118.700 -0.072 0.000 2.069 64 N HA -0.143 4.597 4.740 0.000 0.000 0.191 64 N C 2.086 177.521 175.510 -0.126 0.000 1.031 64 N CA 1.414 54.396 53.050 -0.113 0.000 0.852 64 N CB -0.278 38.104 38.487 -0.176 0.000 1.018 64 N HN 0.052 nan 8.380 nan 0.000 0.423 65 V N 2.043 121.849 119.914 -0.181 0.000 2.307 65 V HA -0.132 3.988 4.120 0.000 0.000 0.245 65 V C 2.361 178.441 176.094 -0.023 0.000 1.045 65 V CA 1.177 63.399 62.300 -0.131 0.000 1.024 65 V CB -0.432 31.299 31.823 -0.152 0.000 0.651 65 V HN 0.214 nan 8.190 nan 0.000 0.449 66 I N 0.033 120.602 120.570 -0.002 0.000 2.394 66 I HA -0.215 3.955 4.170 0.000 0.000 0.251 66 I C 2.753 178.884 176.117 0.023 0.000 1.136 66 I CA 1.508 62.822 61.300 0.025 0.000 1.425 66 I CB -0.485 37.533 38.000 0.030 0.000 1.079 66 I HN 0.294 nan 8.210 nan 0.000 0.425 67 R N 1.342 121.843 120.500 0.002 0.000 2.073 67 R HA -0.210 4.130 4.340 0.000 0.000 0.234 67 R C 1.750 178.049 176.300 -0.003 0.000 1.134 67 R CA 2.247 58.344 56.100 -0.004 0.000 0.952 67 R CB -0.165 30.122 30.300 -0.021 0.000 0.850 67 R HN 0.226 nan 8.270 nan 0.000 0.433 68 D N 0.316 120.717 120.400 0.002 0.000 2.117 68 D HA -0.060 4.580 4.640 0.000 0.000 0.198 68 D C 1.778 178.155 176.300 0.129 0.000 0.982 68 D CA 1.457 55.462 54.000 0.008 0.000 0.828 68 D CB -0.272 40.554 40.800 0.043 0.000 0.967 68 D HN 0.404 nan 8.370 nan 0.000 0.464 69 A N 0.495 123.414 122.820 0.164 0.000 1.851 69 A HA -0.190 4.130 4.320 0.000 0.000 0.216 69 A C 2.460 180.157 177.584 0.190 0.000 1.195 69 A CA 1.606 53.773 52.037 0.216 0.000 0.622 69 A CB -1.026 18.040 19.000 0.110 0.000 0.831 69 A HN 0.147 nan 8.150 nan 0.000 0.444 70 V N 0.012 119.987 119.914 0.102 0.000 2.568 70 V HA -0.232 3.888 4.120 0.000 0.000 0.253 70 V C 2.667 178.803 176.094 0.071 0.000 1.072 70 V CA 2.397 64.744 62.300 0.078 0.000 1.084 70 V CB -1.120 30.729 31.823 0.044 0.000 0.676 70 V HN 0.668 nan 8.190 nan 0.000 0.469 71 T N -1.373 113.201 114.554 0.033 0.000 2.857 71 T HA -0.144 4.206 4.350 0.000 0.000 0.266 71 T C 1.692 176.389 174.700 -0.004 0.000 1.048 71 T CA 1.416 63.495 62.100 -0.035 0.000 1.139 71 T CB -0.293 68.482 68.868 -0.155 0.000 0.874 71 T HN 0.514 nan 8.240 nan 0.000 0.455 72 Y N 1.613 121.953 120.300 0.067 0.000 2.200 72 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 72 Y C 2.968 178.936 175.900 0.114 0.000 1.137 72 Y CA 1.081 59.232 58.100 0.085 0.000 1.163 72 Y CB -0.748 37.771 38.460 0.097 0.000 0.988 72 Y HN 0.151 nan 8.280 nan 0.000 0.518 73 T N 0.062 114.767 114.554 0.252 0.000 2.529 73 T HA -0.253 4.097 4.350 0.000 0.000 0.261 73 T C 1.509 176.288 174.700 0.132 0.000 1.110 73 T CA 1.871 64.069 62.100 0.163 0.000 1.192 73 T CB -0.482 68.453 68.868 0.112 0.000 0.864 73 T HN 0.389 nan 8.240 nan 0.000 0.407 74 E N -0.271 119.986 120.200 0.095 0.000 2.393 74 E HA -0.216 4.134 4.350 0.000 0.000 0.201 74 E C 1.887 178.521 176.600 0.056 0.000 1.025 74 E CA 0.940 57.374 56.400 0.057 0.000 0.856 74 E CB -0.167 29.551 29.700 0.030 0.000 0.771 74 E HN 0.622 nan 8.360 nan 0.000 0.526 75 H N -0.146 118.948 119.070 0.039 0.000 2.399 75 H HA 0.157 4.713 4.556 0.000 0.000 0.300 75 H C 1.931 177.287 175.328 0.046 0.000 1.048 75 H CA 1.161 57.228 56.048 0.032 0.000 1.370 75 H CB 0.171 29.953 29.762 0.034 0.000 1.428 75 H HN 0.122 nan 8.280 nan 0.000 0.534 76 A N 0.246 123.193 122.820 0.211 0.000 2.168 76 A HA 0.033 4.354 4.320 0.000 0.000 0.215 76 A C 0.893 178.514 177.584 0.062 0.000 1.152 76 A CA 0.965 53.090 52.037 0.148 0.000 0.716 76 A CB -0.182 18.913 19.000 0.158 0.000 0.794 76 A HN 0.592 nan 8.150 nan 0.000 0.465 77 K N -1.913 118.508 120.400 0.034 0.000 3.434 77 K HA -0.146 4.174 4.320 0.000 0.000 0.303 77 K C -0.016 176.599 176.600 0.024 0.000 1.351 77 K CA 0.917 57.210 56.287 0.010 0.000 0.900 77 K CB -1.237 31.259 32.500 -0.007 0.000 1.385 77 K HN 0.666 nan 8.250 nan 0.000 0.477 78 R N 0.640 121.165 120.500 0.042 0.000 2.602 78 R HA 0.395 4.735 4.340 0.000 0.000 0.237 78 R C 0.672 176.993 176.300 0.035 0.000 1.219 78 R CA -0.722 55.401 56.100 0.039 0.000 1.121 78 R CB 0.348 30.677 30.300 0.050 0.000 1.408 78 R HN -0.016 nan 8.270 nan 0.000 0.559 79 K N -0.067 120.351 120.400 0.032 0.000 2.501 79 K HA 0.174 4.494 4.320 0.000 0.000 0.204 79 K C -0.762 175.856 176.600 0.030 0.000 1.067 79 K CA 0.143 56.446 56.287 0.028 0.000 1.060 79 K CB 1.563 34.075 32.500 0.021 0.000 0.873 79 K HN 0.407 nan 8.250 nan 0.000 0.540 80 T N 1.505 116.081 114.554 0.036 0.000 2.892 80 T HA 0.210 4.560 4.350 0.000 0.000 0.311 80 T C -0.148 174.578 174.700 0.044 0.000 1.033 80 T CA -0.496 61.625 62.100 0.036 0.000 0.991 80 T CB 1.668 70.555 68.868 0.031 0.000 0.981 80 T HN -0.208 nan 8.240 nan 0.000 0.457 81 V N 4.842 124.782 119.914 0.043 0.000 2.557 81 V HA 0.209 4.329 4.120 0.000 0.000 0.301 81 V C 1.291 177.407 176.094 0.037 0.000 1.026 81 V CA 0.060 62.388 62.300 0.047 0.000 1.137 81 V CB 0.046 31.892 31.823 0.039 0.000 0.917 81 V HN 1.025 nan 8.190 nan 0.000 0.484 82 T N 2.165 116.741 114.554 0.036 0.000 2.948 82 T HA 0.680 5.030 4.350 0.000 0.000 0.285 82 T C 1.173 175.866 174.700 -0.011 0.000 1.019 82 T CA -0.147 61.965 62.100 0.019 0.000 1.013 82 T CB 1.914 70.796 68.868 0.023 0.000 1.117 82 T HN 0.705 nan 8.240 nan 0.000 0.533 83 A N 1.647 124.462 122.820 -0.009 0.000 1.873 83 A HA -0.062 4.258 4.320 0.000 0.000 0.218 83 A C 2.426 179.941 177.584 -0.114 0.000 1.193 83 A CA 1.805 53.830 52.037 -0.022 0.000 0.629 83 A CB -1.014 18.026 19.000 0.066 0.000 0.826 83 A HN 0.812 nan 8.150 nan 0.000 0.447 84 M N 0.033 119.532 119.600 -0.167 0.000 2.149 84 M HA -0.156 4.324 4.480 0.000 0.000 0.261 84 M C 1.448 177.462 176.300 -0.476 0.000 1.064 84 M CA 1.494 56.532 55.300 -0.436 0.000 1.102 84 M CB -1.625 30.741 32.600 -0.390 0.000 1.369 84 M HN 0.384 nan 8.290 nan 0.000 0.408 85 D N 0.106 120.420 120.400 -0.144 0.000 2.144 85 D HA -0.093 4.547 4.640 0.000 0.000 0.199 85 D C 2.262 178.537 176.300 -0.041 0.000 0.984 85 D CA 1.047 55.034 54.000 -0.021 0.000 0.834 85 D CB -0.244 40.617 40.800 0.101 0.000 0.955 85 D HN 0.200 nan 8.370 nan 0.000 0.465 86 V N 0.689 120.560 119.914 -0.071 0.000 2.307 86 V HA -0.191 3.929 4.120 0.000 0.000 0.245 86 V C 2.713 178.749 176.094 -0.097 0.000 1.045 86 V CA 0.939 63.203 62.300 -0.061 0.000 1.024 86 V CB -0.589 31.176 31.823 -0.098 0.000 0.651 86 V HN 0.039 nan 8.190 nan 0.000 0.449 87 V N -0.706 119.092 119.914 -0.192 0.000 2.252 87 V HA -0.340 3.780 4.120 0.000 0.000 0.249 87 V C 2.218 178.242 176.094 -0.118 0.000 1.056 87 V CA 2.432 64.621 62.300 -0.185 0.000 1.022 87 V CB -0.857 30.792 31.823 -0.290 0.000 0.641 87 V HN 0.547 nan 8.190 nan 0.000 0.445 88 Y N 0.134 120.334 120.300 -0.167 0.000 2.207 88 Y HA -0.270 4.280 4.550 0.000 0.000 0.287 88 Y C 2.523 178.353 175.900 -0.117 0.000 1.156 88 Y CA 0.919 58.859 58.100 -0.267 0.000 1.182 88 Y CB -0.437 37.594 38.460 -0.714 0.000 0.979 88 Y HN 0.276 nan 8.280 nan 0.000 0.521 89 A N 0.380 123.274 122.820 0.124 0.000 1.855 89 A HA -0.150 4.170 4.320 0.000 0.000 0.215 89 A C 2.107 179.749 177.584 0.098 0.000 1.191 89 A CA 1.285 53.447 52.037 0.208 0.000 0.613 89 A CB -1.084 18.021 19.000 0.174 0.000 0.829 89 A HN 0.459 nan 8.150 nan 0.000 0.442 90 L N -0.597 120.654 121.223 0.047 0.000 2.349 90 L HA -0.214 4.126 4.340 0.000 0.000 0.220 90 L C 2.507 179.407 176.870 0.051 0.000 1.130 90 L CA 1.832 56.691 54.840 0.031 0.000 0.791 90 L CB -0.356 41.718 42.059 0.025 0.000 0.918 90 L HN 0.578 nan 8.230 nan 0.000 0.444 91 K N 1.612 122.059 120.400 0.078 0.000 2.067 91 K HA -0.116 4.204 4.320 0.000 0.000 0.203 91 K C 1.678 178.325 176.600 0.080 0.000 1.048 91 K CA 0.403 56.744 56.287 0.090 0.000 0.954 91 K CB 0.013 32.587 32.500 0.123 0.000 0.737 91 K HN 0.214 nan 8.250 nan 0.000 0.444 92 R N 0.944 121.503 120.500 0.098 0.000 4.806 92 R HA 0.006 4.346 4.340 0.000 0.000 0.194 92 R C 0.277 176.602 176.300 0.042 0.000 2.211 92 R CA 0.550 56.698 56.100 0.080 0.000 1.801 92 R CB -0.174 30.198 30.300 0.120 0.000 1.251 92 R HN 0.383 nan 8.270 nan 0.000 0.747 93 Q N -0.744 119.073 119.800 0.029 0.000 1.897 93 Q HA 0.122 4.462 4.340 0.000 0.000 0.200 93 Q C 0.301 176.307 176.000 0.011 0.000 0.677 93 Q CA 0.273 56.079 55.803 0.005 0.000 0.808 93 Q CB 1.416 30.139 28.738 -0.025 0.000 1.229 93 Q HN 0.656 nan 8.270 nan 0.000 0.421 94 G N 1.777 110.592 108.800 0.024 0.000 2.215 94 G HA2 -0.164 3.796 3.960 0.000 0.000 0.198 94 G HA3 -0.164 3.796 3.960 0.000 0.000 0.198 94 G C 0.074 174.990 174.900 0.027 0.000 1.047 94 G CA -0.144 44.971 45.100 0.025 0.000 0.747 94 G HN -0.029 nan 8.290 nan 0.000 0.495 95 R N 0.353 120.874 120.500 0.035 0.000 2.629 95 R HA 0.197 4.537 4.340 0.000 0.000 0.408 95 R C 0.891 177.220 176.300 0.049 0.000 1.057 95 R CA 0.321 56.451 56.100 0.049 0.000 1.119 95 R CB -0.347 29.992 30.300 0.065 0.000 1.403 95 R HN 0.426 nan 8.270 nan 0.000 0.576 96 T N 1.807 116.389 114.554 0.048 0.000 2.860 96 T HA -0.088 4.262 4.350 0.000 0.000 0.295 96 T C 0.164 174.902 174.700 0.064 0.000 1.041 96 T CA 0.612 62.758 62.100 0.076 0.000 1.132 96 T CB 0.400 69.330 68.868 0.102 0.000 1.072 96 T HN -0.004 nan 8.240 nan 0.000 0.504 97 L N 3.573 124.878 121.223 0.136 0.000 2.385 97 L HA 0.539 4.879 4.340 0.000 0.000 0.273 97 L C -1.608 175.492 176.870 0.385 0.000 0.990 97 L CA -0.876 54.062 54.840 0.163 0.000 0.821 97 L CB 1.406 43.514 42.059 0.083 0.000 1.279 97 L HN 0.518 nan 8.230 nan 0.000 0.412 98 Y N 3.596 123.965 120.300 0.115 0.000 2.341 98 Y HA 0.648 5.198 4.550 0.000 0.000 0.337 98 Y C 1.101 177.090 175.900 0.150 0.000 1.014 98 Y CA -0.982 57.181 58.100 0.105 0.000 1.111 98 Y CB 1.887 40.382 38.460 0.058 0.000 1.194 98 Y HN 0.721 nan 8.280 nan 0.000 0.462 99 G N 1.927 110.854 108.800 0.211 0.000 2.173 99 G HA2 -0.189 3.772 3.960 0.000 0.000 0.142 99 G HA3 -0.189 3.772 3.960 0.000 0.000 0.142 99 G C -0.434 174.219 174.900 -0.412 0.000 1.019 99 G CA -0.490 44.573 45.100 -0.063 0.000 0.699 99 G HN 0.427 nan 8.290 nan 0.000 0.495 100 F N 1.063 121.002 119.950 -0.018 0.000 2.671 100 F HA 0.539 5.066 4.527 0.000 0.000 0.384 100 F C 1.014 176.767 175.800 -0.079 0.000 1.351 100 F CA -0.067 57.908 58.000 -0.043 0.000 1.151 100 F CB 1.132 40.108 39.000 -0.041 0.000 1.147 100 F HN 0.977 nan 8.300 nan 0.000 0.513 101 G N 0.197 109.000 108.800 0.005 0.000 2.764 101 G HA2 0.401 4.361 3.960 0.000 0.000 0.686 101 G HA3 0.401 4.361 3.960 0.000 0.000 0.686 101 G C 0.208 175.074 174.900 -0.058 0.000 1.258 101 G CA -0.257 44.821 45.100 -0.036 0.000 0.846 101 G HN 1.412 nan 8.290 nan 0.000 0.596 102 G N 0.000 108.759 108.800 -0.068 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 45.061 45.100 -0.066 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925