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 3k8r_1_A DATA FIRST_RESID 23 DATA SEQUENCE EPRAAKARYD RSSARVIVDL ENGCTFAFPP RLAQGLEGAS DDQLCAVEIL DATA SEQUENCE GQGYGLHWET LDVDLSLPGL XAGIFGTKAW XAKRA 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 0.000 176.650 176.600 0.084 0.000 1.382 23 E CA 0.000 56.442 56.400 0.071 0.000 0.976 23 E CB 0.000 29.775 29.700 0.125 0.000 0.812 24 P HA 0.673 nan 4.420 nan 0.000 0.293 24 P C -1.367 175.957 177.300 0.039 0.000 1.291 24 P CA -0.801 62.325 63.100 0.043 0.000 0.867 24 P CB 1.458 33.162 31.700 0.006 0.000 1.074 25 R N 0.566 121.032 120.500 -0.057 0.000 2.604 25 R HA 0.627 4.967 4.340 -0.001 0.000 0.281 25 R C -0.877 175.346 176.300 -0.128 0.000 1.020 25 R CA -0.596 55.379 56.100 -0.208 0.000 0.899 25 R CB 1.980 32.072 30.300 -0.347 0.000 1.205 25 R HN 0.641 nan 8.270 nan 0.000 0.450 26 A N 2.691 125.438 122.820 -0.121 0.000 2.484 26 A HA 0.407 4.727 4.320 -0.001 0.000 0.268 26 A C 0.785 178.333 177.584 -0.060 0.000 1.114 26 A CA 0.528 52.538 52.037 -0.045 0.000 0.780 26 A CB 0.568 19.563 19.000 -0.009 0.000 1.061 26 A HN 0.929 nan 8.150 nan 0.000 0.505 27 A N 3.314 126.116 122.820 -0.030 0.000 1.956 27 A HA 0.296 4.615 4.320 -0.001 0.000 0.212 27 A C 0.947 178.520 177.584 -0.019 0.000 1.188 27 A CA 0.930 52.948 52.037 -0.032 0.000 0.675 27 A CB 0.184 19.171 19.000 -0.021 0.000 0.845 27 A HN 0.716 nan 8.150 nan 0.000 0.455 28 K N -1.527 118.873 120.400 -0.001 0.000 2.532 28 K HA 0.683 5.003 4.320 -0.001 0.000 0.265 28 K C -1.507 175.107 176.600 0.023 0.000 0.948 28 K CA -0.296 55.992 56.287 0.002 0.000 0.842 28 K CB 2.474 34.977 32.500 0.004 0.000 1.392 28 K HN 0.266 nan 8.250 nan 0.000 0.436 29 A N 2.193 125.021 122.820 0.013 0.000 2.455 29 A HA 0.766 5.085 4.320 -0.001 0.000 0.300 29 A C -1.304 176.289 177.584 0.016 0.000 1.040 29 A CA -0.828 51.229 52.037 0.033 0.000 0.697 29 A CB 1.345 20.361 19.000 0.026 0.000 1.265 29 A HN 0.857 nan 8.150 nan 0.000 0.407 30 R N 0.788 121.310 120.500 0.037 0.000 2.710 30 R HA 0.565 4.905 4.340 -0.001 0.000 0.270 30 R C -2.004 174.350 176.300 0.090 0.000 1.021 30 R CA -0.772 55.358 56.100 0.050 0.000 0.889 30 R CB 1.010 31.323 30.300 0.022 0.000 1.243 30 R HN 0.693 nan 8.270 nan 0.000 0.464 31 Y N 1.370 121.669 120.300 -0.001 0.000 2.320 31 Y HA 0.309 4.859 4.550 -0.001 0.000 0.334 31 Y C -0.903 174.983 175.900 -0.023 0.000 1.055 31 Y CA -0.546 57.548 58.100 -0.009 0.000 1.143 31 Y CB 1.527 40.010 38.460 0.039 0.000 1.193 31 Y HN 0.796 nan 8.280 nan 0.000 0.477 32 D N 5.053 125.085 120.400 -0.613 0.000 2.373 32 D HA 0.285 4.924 4.640 -0.001 0.000 0.227 32 D C 0.589 176.430 176.300 -0.766 0.000 1.091 32 D CA -0.342 53.372 54.000 -0.477 0.000 0.840 32 D CB 0.864 41.478 40.800 -0.309 0.000 1.060 32 D HN 0.689 nan 8.370 nan 0.000 0.502 33 R N 2.055 122.286 120.500 -0.448 0.000 2.092 33 R HA -0.108 4.231 4.340 -0.001 0.000 0.231 33 R C 1.939 178.126 176.300 -0.190 0.000 1.119 33 R CA 0.924 56.868 56.100 -0.259 0.000 0.970 33 R CB -0.313 29.983 30.300 -0.008 0.000 0.864 33 R HN 0.418 nan 8.270 nan 0.000 0.440 34 S N 0.934 116.539 115.700 -0.158 0.000 2.359 34 S HA -0.178 4.292 4.470 -0.001 0.000 0.223 34 S C 1.898 176.427 174.600 -0.120 0.000 1.039 34 S CA 2.102 60.237 58.200 -0.108 0.000 1.042 34 S CB -0.152 62.994 63.200 -0.091 0.000 0.915 34 S HN 0.495 nan 8.310 nan 0.000 0.439 35 S N 0.021 115.619 115.700 -0.169 0.000 2.556 35 S HA 0.601 5.071 4.470 -0.001 0.000 0.216 35 S C 0.913 175.407 174.600 -0.176 0.000 0.970 35 S CA 0.842 58.953 58.200 -0.148 0.000 0.912 35 S CB 0.027 63.142 63.200 -0.141 0.000 0.790 35 S HN 1.486 nan 8.310 nan 0.000 0.504 36 A N 0.806 123.471 122.820 -0.257 0.000 2.799 36 A HA -0.180 4.140 4.320 -0.001 0.000 0.287 36 A C 0.364 177.842 177.584 -0.178 0.000 1.484 36 A CA 0.990 52.911 52.037 -0.193 0.000 0.813 36 A CB -1.665 17.334 19.000 -0.001 0.000 1.009 36 A HN 0.543 nan 8.150 nan 0.000 0.545 37 R N -1.352 118.932 120.500 -0.361 0.000 2.892 37 R HA 0.660 5.000 4.340 -0.001 0.000 0.265 37 R C -0.492 175.619 176.300 -0.315 0.000 1.025 37 R CA -0.687 55.248 56.100 -0.276 0.000 0.982 37 R CB 1.361 31.516 30.300 -0.241 0.000 1.185 37 R HN 0.312 nan 8.270 nan 0.000 0.484 38 V N 3.491 123.168 119.914 -0.396 0.000 2.348 38 V HA 0.353 4.472 4.120 -0.001 0.000 0.270 38 V C 0.531 176.475 176.094 -0.251 0.000 1.037 38 V CA -0.485 61.630 62.300 -0.309 0.000 0.872 38 V CB 0.847 32.333 31.823 -0.563 0.000 1.002 38 V HN 0.484 nan 8.190 nan 0.000 0.464 39 I N 5.576 126.084 120.570 -0.105 0.000 2.325 39 I HA 0.339 4.509 4.170 -0.001 0.000 0.291 39 I C -0.343 175.809 176.117 0.058 0.000 1.019 39 I CA -0.393 60.885 61.300 -0.037 0.000 1.302 39 I CB 1.499 39.471 38.000 -0.048 0.000 1.401 39 I HN 0.269 nan 8.210 nan 0.000 0.485 40 V N 5.470 125.468 119.914 0.140 0.000 2.378 40 V HA 0.230 4.350 4.120 -0.001 0.000 0.288 40 V C -0.387 175.796 176.094 0.148 0.000 1.016 40 V CA -0.804 61.610 62.300 0.190 0.000 0.840 40 V CB 1.539 33.569 31.823 0.345 0.000 0.994 40 V HN 0.588 nan 8.190 nan 0.000 0.431 41 D N 5.636 126.090 120.400 0.090 0.000 2.365 41 D HA 0.347 4.986 4.640 -0.001 0.000 0.237 41 D C 0.026 176.359 176.300 0.055 0.000 1.190 41 D CA -0.017 54.021 54.000 0.064 0.000 0.867 41 D CB 1.716 42.537 40.800 0.035 0.000 1.050 41 D HN 0.361 nan 8.370 nan 0.000 0.491 42 L N 1.615 122.876 121.223 0.063 0.000 2.439 42 L HA 0.083 4.423 4.340 -0.001 0.000 0.269 42 L C 1.906 178.784 176.870 0.013 0.000 1.179 42 L CA -0.217 54.645 54.840 0.037 0.000 0.828 42 L CB 0.836 42.922 42.059 0.046 0.000 1.106 42 L HN 0.373 nan 8.230 nan 0.000 0.467 43 E N 1.384 121.578 120.200 -0.010 0.000 2.268 43 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 43 E C 1.180 177.776 176.600 -0.007 0.000 0.995 43 E CA 1.030 57.419 56.400 -0.018 0.000 0.836 43 E CB 0.178 29.852 29.700 -0.043 0.000 0.763 43 E HN 0.723 nan 8.360 nan 0.000 0.491 44 N N -0.977 117.723 118.700 0.001 0.000 2.370 44 N HA 0.035 4.775 4.740 -0.001 0.000 0.198 44 N C 0.994 176.512 175.510 0.013 0.000 1.156 44 N CA 0.884 53.938 53.050 0.007 0.000 0.839 44 N CB 0.593 39.086 38.487 0.010 0.000 0.989 44 N HN 0.161 nan 8.380 nan 0.000 0.468 45 G N -1.409 107.401 108.800 0.015 0.000 2.234 45 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.235 45 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.235 45 G C 0.268 175.186 174.900 0.030 0.000 0.997 45 G CA 0.174 45.285 45.100 0.019 0.000 0.623 45 G HN 0.499 nan 8.290 nan 0.000 0.514 46 C N 0.884 120.207 119.300 0.039 0.000 2.480 46 C HA 0.812 5.271 4.460 -0.001 0.000 0.344 46 C C 0.772 175.808 174.990 0.078 0.000 1.380 46 C CA 0.450 59.502 59.018 0.057 0.000 2.386 46 C CB 1.113 28.890 27.740 0.063 0.000 2.210 46 C HN 0.568 nan 8.230 nan 0.000 0.640 47 T N 0.908 115.525 114.554 0.105 0.000 2.921 47 T HA 0.518 4.868 4.350 -0.001 0.000 0.297 47 T C -1.157 173.675 174.700 0.220 0.000 1.013 47 T CA -0.081 62.098 62.100 0.132 0.000 0.990 47 T CB 1.154 70.070 68.868 0.080 0.000 1.023 47 T HN 0.461 nan 8.240 nan 0.000 0.447 48 F N 2.548 122.550 119.950 0.087 0.000 2.529 48 F HA 0.755 5.282 4.527 -0.000 0.000 0.320 48 F C -0.890 175.016 175.800 0.177 0.000 1.118 48 F CA -0.859 57.217 58.000 0.128 0.000 0.915 48 F CB 1.076 40.158 39.000 0.137 0.000 1.161 48 F HN 0.728 nan 8.300 nan 0.000 0.445 49 A N 6.465 128.969 122.820 -0.526 0.000 2.343 49 A HA 0.787 5.107 4.320 -0.001 0.000 0.316 49 A C -1.796 175.467 177.584 -0.535 0.000 1.104 49 A CA -0.485 51.313 52.037 -0.399 0.000 0.768 49 A CB 0.572 19.445 19.000 -0.212 0.000 1.213 49 A HN 0.853 nan 8.150 nan 0.000 0.456 50 F N 1.251 120.968 119.950 -0.388 0.000 2.578 50 F HA 0.811 5.338 4.527 -0.000 0.000 0.311 50 F C -3.034 172.781 175.800 0.025 0.000 1.094 50 F CA -3.212 54.704 58.000 -0.140 0.000 0.923 50 F CB 1.871 40.925 39.000 0.089 0.000 1.230 50 F HN 0.241 nan 8.300 nan 0.000 0.450 51 P HA 0.195 nan 4.420 nan 0.000 0.280 51 P C -2.247 175.110 177.300 0.095 0.000 1.300 51 P CA -1.462 61.636 63.100 -0.004 0.000 0.785 51 P CB 1.168 32.868 31.700 0.000 0.000 0.874 52 P HA -0.078 nan 4.420 nan 0.000 0.220 52 P C 1.123 178.449 177.300 0.042 0.000 1.148 52 P CA 1.221 64.412 63.100 0.151 0.000 0.803 52 P CB 0.233 31.938 31.700 0.010 0.000 0.782 53 R N -0.487 120.007 120.500 -0.011 0.000 2.316 53 R HA 0.112 4.452 4.340 -0.001 0.000 0.202 53 R C 2.052 178.335 176.300 -0.029 0.000 1.029 53 R CA 0.402 56.480 56.100 -0.036 0.000 1.018 53 R CB -0.496 29.784 30.300 -0.033 0.000 0.888 53 R HN 0.307 nan 8.270 nan 0.000 0.471 54 L N 0.093 121.262 121.223 -0.089 0.000 2.558 54 L HA 0.175 4.514 4.340 -0.001 0.000 0.225 54 L C 0.861 177.656 176.870 -0.125 0.000 1.128 54 L CA -0.339 54.368 54.840 -0.222 0.000 0.868 54 L CB 0.049 41.721 42.059 -0.644 0.000 1.006 54 L HN 0.044 nan 8.230 nan 0.000 0.454 55 A N 0.277 123.093 122.820 -0.007 0.000 2.310 55 A HA 0.260 4.579 4.320 -0.001 0.000 0.299 55 A C 0.045 177.532 177.584 -0.162 0.000 1.147 55 A CA -0.296 51.756 52.037 0.025 0.000 0.818 55 A CB 0.501 19.573 19.000 0.119 0.000 1.096 55 A HN 0.251 nan 8.150 nan 0.000 0.495 56 Q N 0.806 120.254 119.800 -0.587 0.000 2.271 56 Q HA 0.378 4.718 4.340 -0.001 0.000 0.273 56 Q C 1.049 176.805 176.000 -0.407 0.000 1.051 56 Q CA 1.301 56.579 55.803 -0.875 0.000 0.901 56 Q CB 0.070 27.855 28.738 -1.589 0.000 1.174 56 Q HN 1.678 nan 8.270 nan 0.000 0.385 57 G N 3.422 112.086 108.800 -0.226 0.000 2.195 57 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.224 57 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.224 57 G C 0.331 175.115 174.900 -0.194 0.000 0.990 57 G CA 0.175 45.173 45.100 -0.170 0.000 0.639 57 G HN 0.612 nan 8.290 nan 0.000 0.514 58 L N 0.060 121.161 121.223 -0.203 0.000 3.016 58 L HA 0.325 4.664 4.340 -0.001 0.000 0.267 58 L C 1.966 178.753 176.870 -0.139 0.000 1.182 58 L CA 0.177 54.863 54.840 -0.256 0.000 0.997 58 L CB 0.450 42.264 42.059 -0.409 0.000 1.354 58 L HN 0.085 nan 8.230 nan 0.000 0.569 59 E N 1.250 121.423 120.200 -0.044 0.000 2.171 59 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 59 E C 1.952 178.532 176.600 -0.034 0.000 0.997 59 E CA 1.555 57.954 56.400 -0.002 0.000 0.810 59 E CB -0.121 29.620 29.700 0.068 0.000 0.738 59 E HN 0.429 nan 8.360 nan 0.000 0.467 60 G N -0.797 107.973 108.800 -0.050 0.000 3.324 60 G HA2 0.410 4.370 3.960 -0.001 0.000 0.251 60 G HA3 0.410 4.370 3.960 -0.001 0.000 0.251 60 G C 0.225 175.078 174.900 -0.078 0.000 1.072 60 G CA 0.132 45.201 45.100 -0.052 0.000 0.787 60 G HN 0.336 nan 8.290 nan 0.000 0.537 61 A N 0.925 123.672 122.820 -0.121 0.000 2.425 61 A HA 0.583 4.902 4.320 -0.001 0.000 0.242 61 A C 1.008 178.509 177.584 -0.139 0.000 1.077 61 A CA 0.315 52.263 52.037 -0.149 0.000 0.781 61 A CB 0.326 19.183 19.000 -0.237 0.000 1.020 61 A HN 0.809 nan 8.150 nan 0.000 0.494 62 S N 0.955 116.584 115.700 -0.119 0.000 2.652 62 S HA 0.287 4.756 4.470 -0.001 0.000 0.270 62 S C 0.305 174.810 174.600 -0.159 0.000 1.243 62 S CA -0.173 57.967 58.200 -0.100 0.000 0.999 62 S CB 0.866 64.032 63.200 -0.057 0.000 0.973 62 S HN 0.603 nan 8.310 nan 0.000 0.544 63 D N 1.237 121.569 120.400 -0.114 0.000 2.126 63 D HA -0.129 4.510 4.640 -0.001 0.000 0.190 63 D C 1.357 177.588 176.300 -0.115 0.000 1.001 63 D CA 1.798 55.719 54.000 -0.130 0.000 0.841 63 D CB -0.567 40.300 40.800 0.111 0.000 0.949 63 D HN 0.653 nan 8.370 nan 0.000 0.446 64 D N 0.385 120.766 120.400 -0.032 0.000 2.126 64 D HA -0.174 4.465 4.640 -0.001 0.000 0.190 64 D C 2.151 178.441 176.300 -0.017 0.000 1.001 64 D CA 1.057 55.054 54.000 -0.005 0.000 0.841 64 D CB -0.348 40.454 40.800 0.002 0.000 0.949 64 D HN 0.373 nan 8.370 nan 0.000 0.446 65 Q N -0.400 119.373 119.800 -0.045 0.000 2.170 65 Q HA -0.061 4.278 4.340 -0.001 0.000 0.203 65 Q C 2.465 178.477 176.000 0.020 0.000 0.976 65 Q CA 0.553 56.345 55.803 -0.018 0.000 0.858 65 Q CB -0.053 28.651 28.738 -0.058 0.000 0.907 65 Q HN 0.349 nan 8.270 nan 0.000 0.433 66 L N -0.366 120.775 121.223 -0.137 0.000 2.141 66 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 66 L C 2.299 179.264 176.870 0.159 0.000 1.094 66 L CA 0.465 55.230 54.840 -0.124 0.000 0.763 66 L CB -0.320 41.236 42.059 -0.840 0.000 0.908 66 L HN 0.353 nan 8.230 nan 0.000 0.437 67 C N 0.010 119.352 119.300 0.070 0.000 2.422 67 C HA -0.071 4.389 4.460 -0.001 0.000 0.286 67 C C 2.803 177.843 174.990 0.084 0.000 1.412 67 C CA 0.518 59.618 59.018 0.137 0.000 1.786 67 C CB -1.347 26.460 27.740 0.113 0.000 1.835 67 C HN 0.563 nan 8.230 nan 0.000 0.533 68 A N 0.029 122.909 122.820 0.099 0.000 2.239 68 A HA 0.154 4.474 4.320 -0.001 0.000 0.209 68 A C 1.089 178.521 177.584 -0.255 0.000 1.171 68 A CA 0.408 52.446 52.037 0.002 0.000 0.768 68 A CB -0.461 18.591 19.000 0.087 0.000 0.790 68 A HN 0.411 nan 8.150 nan 0.000 0.478 69 V N 0.761 120.413 119.914 -0.436 0.000 2.720 69 V HA 0.068 4.188 4.120 -0.001 0.000 0.307 69 V C 0.017 175.817 176.094 -0.491 0.000 1.071 69 V CA 0.595 62.327 62.300 -0.948 0.000 1.199 69 V CB 0.378 31.813 31.823 -0.648 0.000 0.900 69 V HN 0.636 nan 8.190 nan 0.000 0.494 70 E N 5.160 125.064 120.200 -0.493 0.000 2.367 70 E HA 0.522 4.871 4.350 -0.001 0.000 0.273 70 E C -1.165 175.341 176.600 -0.157 0.000 0.903 70 E CA -0.862 55.413 56.400 -0.208 0.000 0.764 70 E CB 2.433 32.088 29.700 -0.075 0.000 1.252 70 E HN 0.647 nan 8.360 nan 0.000 0.446 71 I N 2.985 123.501 120.570 -0.090 0.000 2.336 71 I HA 0.354 4.524 4.170 -0.001 0.000 0.292 71 I C -0.451 175.633 176.117 -0.056 0.000 0.991 71 I CA -0.265 60.997 61.300 -0.064 0.000 1.227 71 I CB 0.526 38.490 38.000 -0.059 0.000 1.366 71 I HN 0.215 nan 8.210 nan 0.000 0.466 72 L N 4.693 125.890 121.223 -0.042 0.000 2.327 72 L HA 0.869 5.208 4.340 -0.001 0.000 0.258 72 L C 0.223 177.077 176.870 -0.027 0.000 1.024 72 L CA -0.709 54.097 54.840 -0.057 0.000 0.825 72 L CB 2.122 44.115 42.059 -0.111 0.000 1.386 72 L HN 0.815 nan 8.230 nan 0.000 0.417 73 G N -0.354 108.434 108.800 -0.020 0.000 2.746 73 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.685 73 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.685 73 G C 0.328 175.219 174.900 -0.014 0.000 1.350 73 G CA 0.384 45.502 45.100 0.031 0.000 0.837 73 G HN 0.934 nan 8.290 nan 0.000 0.564 74 Q N -0.934 118.879 119.800 0.022 0.000 2.156 74 Q HA 0.251 4.590 4.340 -0.001 0.000 0.211 74 Q C 2.766 178.628 176.000 -0.231 0.000 0.995 74 Q CA 3.388 59.148 55.803 -0.072 0.000 0.877 74 Q CB -0.340 28.400 28.738 0.004 0.000 0.920 74 Q HN 2.857 nan 8.270 nan 0.000 0.416 75 G N -3.083 105.485 108.800 -0.386 0.000 4.706 75 G HA2 0.262 4.221 3.960 -0.001 0.000 0.223 75 G HA3 0.262 4.221 3.960 -0.001 0.000 0.223 75 G C 0.082 174.742 174.900 -0.401 0.000 0.812 75 G CA 0.245 45.130 45.100 -0.358 0.000 1.222 75 G HN 0.385 nan 8.290 nan 0.000 0.732 76 Y N 0.827 121.116 120.300 -0.019 0.000 2.458 76 Y HA 0.490 5.040 4.550 -0.001 0.000 0.256 76 Y C 1.574 177.463 175.900 -0.018 0.000 1.159 76 Y CA -0.077 58.008 58.100 -0.026 0.000 1.261 76 Y CB 1.324 39.763 38.460 -0.035 0.000 1.119 76 Y HN 0.337 nan 8.280 nan 0.000 0.524 77 G N 0.508 109.368 108.800 0.100 0.000 2.617 77 G HA2 0.614 4.573 3.960 -0.001 0.000 0.306 77 G HA3 0.614 4.573 3.960 -0.001 0.000 0.306 77 G C -1.445 173.497 174.900 0.068 0.000 1.360 77 G CA -0.673 44.481 45.100 0.089 0.000 0.983 77 G HN 0.031 nan 8.290 nan 0.000 0.496 78 L N 1.728 123.015 121.223 0.106 0.000 2.295 78 L HA 0.489 4.829 4.340 -0.001 0.000 0.285 78 L C -0.239 176.683 176.870 0.086 0.000 1.035 78 L CA -0.966 53.897 54.840 0.037 0.000 0.806 78 L CB 1.733 43.877 42.059 0.142 0.000 1.214 78 L HN 0.695 nan 8.230 nan 0.000 0.426 79 H N 2.837 121.762 119.070 -0.242 0.000 2.637 79 H HA 0.459 5.014 4.556 -0.001 0.000 0.363 79 H C -1.729 173.445 175.328 -0.257 0.000 1.131 79 H CA -0.540 55.465 56.048 -0.071 0.000 1.183 79 H CB 1.533 31.268 29.762 -0.045 0.000 1.637 79 H HN 0.427 nan 8.280 nan 0.000 0.531 80 W N 5.345 126.322 121.300 -0.537 0.000 2.463 80 W HA 0.132 4.791 4.660 -0.001 0.000 0.316 80 W C 0.405 176.534 176.519 -0.649 0.000 1.004 80 W CA -0.508 56.590 57.345 -0.413 0.000 1.309 80 W CB 1.831 31.174 29.460 -0.196 0.000 1.288 80 W HN 0.830 nan 8.180 nan 0.000 0.423 81 E N 1.572 121.569 120.200 -0.337 0.000 2.005 81 E HA -0.181 4.169 4.350 -0.001 0.000 0.198 81 E C 1.897 178.495 176.600 -0.005 0.000 1.010 81 E CA 2.714 59.057 56.400 -0.095 0.000 0.825 81 E CB -0.092 29.668 29.700 0.099 0.000 0.769 81 E HN 0.230 nan 8.360 nan 0.000 0.456 82 T N 0.974 115.544 114.554 0.027 0.000 2.665 82 T HA -0.147 4.203 4.350 -0.001 0.000 0.268 82 T C 1.815 176.527 174.700 0.020 0.000 1.035 82 T CA 1.521 63.639 62.100 0.031 0.000 1.151 82 T CB -0.311 68.576 68.868 0.033 0.000 0.862 82 T HN 0.128 nan 8.240 nan 0.000 0.438 83 L N 0.732 121.968 121.223 0.023 0.000 2.376 83 L HA 0.022 4.362 4.340 -0.001 0.000 0.219 83 L C 0.831 177.695 176.870 -0.010 0.000 1.133 83 L CA 0.368 55.203 54.840 -0.008 0.000 0.816 83 L CB -0.471 41.559 42.059 -0.048 0.000 0.933 83 L HN 0.287 nan 8.230 nan 0.000 0.449 84 D N 0.452 120.851 120.400 -0.003 0.000 2.746 84 D HA -0.161 4.478 4.640 -0.001 0.000 0.241 84 D C -0.903 175.409 176.300 0.020 0.000 1.140 84 D CA 0.254 54.264 54.000 0.017 0.000 0.707 84 D CB -0.853 39.967 40.800 0.034 0.000 1.034 84 D HN -0.056 nan 8.370 nan 0.000 0.423 85 V N 1.407 121.339 119.914 0.030 0.000 2.604 85 V HA 0.554 4.674 4.120 -0.001 0.000 0.305 85 V C -0.000 176.221 176.094 0.212 0.000 1.043 85 V CA -0.748 61.589 62.300 0.061 0.000 0.888 85 V CB 2.209 33.992 31.823 -0.066 0.000 0.995 85 V HN 0.140 nan 8.190 nan 0.000 0.429 86 D N 4.448 124.959 120.400 0.185 0.000 2.696 86 D HA 0.605 5.245 4.640 -0.001 0.000 0.251 86 D C -0.861 175.537 176.300 0.164 0.000 1.188 86 D CA -0.127 54.017 54.000 0.239 0.000 0.876 86 D CB 2.337 43.260 40.800 0.205 0.000 1.334 86 D HN 0.289 nan 8.370 nan 0.000 0.540 87 L N 0.681 122.038 121.223 0.223 0.000 2.333 87 L HA 0.485 4.825 4.340 -0.001 0.000 0.269 87 L C 0.495 177.413 176.870 0.080 0.000 1.010 87 L CA -0.928 53.986 54.840 0.123 0.000 0.818 87 L CB 2.044 44.206 42.059 0.171 0.000 1.306 87 L HN 0.193 nan 8.230 nan 0.000 0.430 88 S N 0.861 116.562 115.700 0.001 0.000 2.475 88 S HA 0.230 4.699 4.470 -0.001 0.000 0.281 88 S C 0.596 175.160 174.600 -0.060 0.000 1.198 88 S CA -0.655 57.536 58.200 -0.015 0.000 1.063 88 S CB 1.009 64.180 63.200 -0.048 0.000 0.972 88 S HN 0.550 nan 8.310 nan 0.000 0.486 89 L N 7.376 128.586 121.223 -0.021 0.000 2.027 89 L HA 0.239 4.579 4.340 -0.001 0.000 0.206 89 L C -1.122 175.641 176.870 -0.179 0.000 1.074 89 L CA 1.800 56.592 54.840 -0.080 0.000 0.745 89 L CB -1.428 40.630 42.059 -0.001 0.000 0.898 89 L HN 0.506 nan 8.230 nan 0.000 0.433 90 P HA -0.093 nan 4.420 nan 0.000 0.216 90 P C 1.659 178.842 177.300 -0.195 0.000 1.150 90 P CA 1.755 64.765 63.100 -0.149 0.000 0.837 90 P CB -0.437 31.201 31.700 -0.103 0.000 0.786 91 G N -0.131 108.565 108.800 -0.172 0.000 2.421 91 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.216 91 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.216 91 G C 0.776 175.506 174.900 -0.283 0.000 1.171 91 G CA 0.396 45.382 45.100 -0.189 0.000 0.775 91 G HN 0.190 nan 8.290 nan 0.000 0.543 95 G N -0.201 108.457 108.800 -0.236 0.000 2.141 95 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.231 95 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.231 95 G C -0.025 174.643 174.900 -0.388 0.000 0.984 95 G CA 0.204 45.136 45.100 -0.279 0.000 0.660 95 G HN 0.837 nan 8.290 nan 0.000 0.525 96 I N 0.687 121.020 120.570 -0.395 0.000 2.304 96 I HA 0.430 4.600 4.170 -0.001 0.000 0.291 96 I C 0.741 176.646 176.117 -0.353 0.000 1.018 96 I CA -0.701 60.449 61.300 -0.249 0.000 1.260 96 I CB 0.617 38.534 38.000 -0.139 0.000 1.390 96 I HN -0.025 nan 8.210 nan 0.000 0.475 97 F N 4.091 124.075 119.950 0.056 0.000 2.678 97 F HA 0.421 4.947 4.527 -0.000 0.000 0.305 97 F C 1.251 176.890 175.800 -0.269 0.000 1.090 97 F CA -0.261 57.729 58.000 -0.017 0.000 1.272 97 F CB 0.648 39.737 39.000 0.149 0.000 1.060 97 F HN 0.527 nan 8.300 nan 0.000 0.576 98 G N -0.706 108.078 108.800 -0.027 0.000 2.342 98 G HA2 0.352 4.311 3.960 -0.001 0.000 0.297 98 G HA3 0.352 4.311 3.960 -0.001 0.000 0.297 98 G C -0.871 174.059 174.900 0.051 0.000 1.313 98 G CA -0.483 44.450 45.100 -0.279 0.000 0.830 98 G HN -0.027 nan 8.290 nan 0.000 0.506 99 T N -0.867 113.720 114.554 0.055 0.000 2.926 99 T HA 0.277 4.626 4.350 -0.001 0.000 0.307 99 T C 1.229 176.081 174.700 0.255 0.000 1.059 99 T CA 0.275 62.455 62.100 0.133 0.000 1.122 99 T CB 1.428 70.359 68.868 0.104 0.000 0.972 99 T HN 0.577 nan 8.240 nan 0.000 0.545 100 K N 1.501 122.000 120.400 0.165 0.000 2.147 100 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 100 K C 2.603 179.288 176.600 0.142 0.000 1.049 100 K CA 1.146 57.522 56.287 0.149 0.000 0.936 100 K CB -0.525 32.028 32.500 0.088 0.000 0.722 100 K HN 0.780 nan 8.250 nan 0.000 0.446 101 A N 1.465 124.369 122.820 0.141 0.000 1.908 101 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 101 A C 1.127 178.808 177.584 0.162 0.000 1.181 101 A CA 0.823 52.933 52.037 0.121 0.000 0.627 101 A CB -0.621 18.444 19.000 0.108 0.000 0.818 101 A HN 0.501 nan 8.150 nan 0.000 0.445 105 K N 1.275 121.593 120.400 -0.136 0.000 3.216 105 K HA 0.556 4.875 4.320 -0.001 0.000 0.277 105 K C 0.329 176.795 176.600 -0.223 0.000 1.246 105 K CA 0.268 56.471 56.287 -0.138 0.000 1.227 105 K CB -1.221 31.226 32.500 -0.089 0.000 1.487 105 K HN 0.492 nan 8.250 nan 0.000 0.341 106 R N -0.116 120.259 120.500 -0.209 0.000 2.583 106 R HA 0.299 4.638 4.340 -0.001 0.000 0.329 106 R C -0.111 176.108 176.300 -0.136 0.000 1.166 106 R CA -0.074 55.896 56.100 -0.215 0.000 1.264 106 R CB 0.995 31.104 30.300 -0.319 0.000 1.324 106 R HN 0.492 nan 8.270 nan 0.000 0.684 107 A N 0.000 122.761 122.820 -0.099 0.000 2.254 107 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 107 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 107 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 107 A HN 0.000 nan 8.150 nan 0.000 0.486