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 2wkc_1_B DATA FIRST_RESID 0 DATA SEQUENCE GTIITVTAQA NEKNTRTVST AKGDKKIISV PLFEKEKGSN VKVAYGSAFL DATA SEQUENCE PDFIQLGDTV TVSGRVQAKE SGEYVNYNFV FPTVEKVFI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 4.073 3.960 0.188 0.000 0.244 0 G C 0.000 174.910 174.900 0.017 0.000 0.946 0 G CA 0.000 45.110 45.100 0.017 0.000 0.502 1 T N 1.029 115.594 114.554 0.018 0.000 2.848 1 T HA 0.626 5.088 4.350 0.188 0.000 0.285 1 T C -0.565 174.152 174.700 0.028 0.000 0.995 1 T CA -0.398 61.713 62.100 0.017 0.000 0.970 1 T CB 1.299 70.171 68.868 0.006 0.000 0.976 1 T HN 0.436 nan 8.240 nan 0.000 0.441 2 I N 3.772 124.365 120.570 0.038 0.000 2.465 2 I HA 0.504 4.787 4.170 0.188 0.000 0.291 2 I C -0.373 175.785 176.117 0.069 0.000 1.014 2 I CA -0.887 60.451 61.300 0.063 0.000 1.093 2 I CB 1.810 39.852 38.000 0.069 0.000 1.267 2 I HN 0.614 nan 8.210 nan 0.000 0.431 3 I N 4.876 125.509 120.570 0.106 0.000 2.406 3 I HA 0.317 4.600 4.170 0.188 0.000 0.290 3 I C -0.151 176.096 176.117 0.217 0.000 0.999 3 I CA -0.267 61.110 61.300 0.130 0.000 1.124 3 I CB 2.107 40.150 38.000 0.071 0.000 1.289 3 I HN 0.459 nan 8.210 nan 0.000 0.441 4 T N 5.888 120.525 114.554 0.138 0.000 2.791 4 T HA 0.537 5.000 4.350 0.188 0.000 0.288 4 T C -0.383 174.362 174.700 0.074 0.000 0.999 4 T CA -0.430 61.731 62.100 0.102 0.000 0.952 4 T CB 1.436 70.342 68.868 0.064 0.000 0.938 4 T HN 0.191 nan 8.240 nan 0.000 0.444 5 V N 3.364 123.309 119.914 0.052 0.000 2.656 5 V HA 0.586 4.818 4.120 0.188 0.000 0.307 5 V C 0.058 176.143 176.094 -0.016 0.000 1.051 5 V CA -0.884 61.431 62.300 0.024 0.000 0.893 5 V CB 2.217 34.071 31.823 0.052 0.000 0.999 5 V HN 0.878 nan 8.190 nan 0.000 0.426 6 T N 3.666 118.213 114.554 -0.011 0.000 2.779 6 T HA 0.822 5.285 4.350 0.188 0.000 0.280 6 T C -0.173 174.517 174.700 -0.017 0.000 0.987 6 T CA -0.282 61.808 62.100 -0.017 0.000 0.966 6 T CB 1.515 70.378 68.868 -0.007 0.000 0.933 6 T HN 1.109 nan 8.240 nan 0.000 0.442 7 A N 2.897 125.703 122.820 -0.023 0.000 2.574 7 A HA 0.677 5.110 4.320 0.188 0.000 0.297 7 A C -0.849 176.723 177.584 -0.021 0.000 1.062 7 A CA -0.871 51.156 52.037 -0.016 0.000 0.686 7 A CB 1.580 20.575 19.000 -0.009 0.000 1.285 7 A HN 0.704 nan 8.150 nan 0.000 0.403 8 Q N 1.194 120.984 119.800 -0.016 0.000 2.288 8 Q HA 0.562 5.014 4.340 0.188 0.000 0.254 8 Q C 0.063 176.052 176.000 -0.018 0.000 0.932 8 Q CA -0.269 55.522 55.803 -0.019 0.000 0.902 8 Q CB 1.051 29.779 28.738 -0.016 0.000 1.203 8 Q HN 1.091 nan 8.270 nan 0.000 0.415 9 A N 4.556 127.360 122.820 -0.026 0.000 2.396 9 A HA 0.306 4.739 4.320 0.188 0.000 0.279 9 A C -0.663 176.909 177.584 -0.020 0.000 1.165 9 A CA -0.363 51.658 52.037 -0.027 0.000 0.824 9 A CB -0.297 18.678 19.000 -0.041 0.000 1.100 9 A HN 0.915 nan 8.150 nan 0.000 0.516 10 N N 0.910 119.601 118.700 -0.015 0.000 2.966 10 N HA 0.362 5.215 4.740 0.188 0.000 0.314 10 N C 0.143 175.644 175.510 -0.014 0.000 1.397 10 N CA -0.697 52.345 53.050 -0.013 0.000 0.776 10 N CB 0.478 38.959 38.487 -0.010 0.000 1.576 10 N HN 0.397 nan 8.380 nan 0.000 0.592 11 E N -0.863 119.328 120.200 -0.014 0.000 2.268 11 E HA -0.164 4.299 4.350 0.188 0.000 0.195 11 E C 1.016 177.603 176.600 -0.020 0.000 0.995 11 E CA 0.918 57.309 56.400 -0.015 0.000 0.836 11 E CB 0.013 29.704 29.700 -0.013 0.000 0.763 11 E HN 0.601 nan 8.360 nan 0.000 0.491 12 K N 1.039 121.426 120.400 -0.022 0.000 2.284 12 K HA -0.034 4.399 4.320 0.188 0.000 0.198 12 K C 1.356 177.931 176.600 -0.043 0.000 1.048 12 K CA 0.945 57.212 56.287 -0.033 0.000 0.987 12 K CB 0.372 32.854 32.500 -0.030 0.000 0.800 12 K HN 0.062 nan 8.250 nan 0.000 0.486 13 N N -0.504 118.180 118.700 -0.027 0.000 2.236 13 N HA 0.019 4.871 4.740 0.188 0.000 0.196 13 N C -0.891 174.609 175.510 -0.017 0.000 1.114 13 N CA -0.124 52.913 53.050 -0.022 0.000 0.859 13 N CB 0.776 39.271 38.487 0.013 0.000 0.982 13 N HN -0.146 nan 8.380 nan 0.000 0.493 14 T N 0.302 114.844 114.554 -0.020 0.000 2.861 14 T HA 0.485 4.948 4.350 0.188 0.000 0.287 14 T C -0.987 173.706 174.700 -0.013 0.000 1.003 14 T CA -0.752 61.339 62.100 -0.015 0.000 0.977 14 T CB 2.516 71.375 68.868 -0.016 0.000 0.996 14 T HN 0.142 nan 8.240 nan 0.000 0.448 15 R N 1.203 121.700 120.500 -0.005 0.000 2.725 15 R HA 0.572 5.025 4.340 0.188 0.000 0.277 15 R C -1.200 175.114 176.300 0.022 0.000 0.987 15 R CA -0.565 55.536 56.100 0.001 0.000 0.901 15 R CB 1.580 31.876 30.300 -0.006 0.000 1.207 15 R HN 0.652 nan 8.270 nan 0.000 0.463 16 T N 3.326 117.894 114.554 0.024 0.000 2.771 16 T HA 0.396 4.858 4.350 0.188 0.000 0.291 16 T C -0.195 174.535 174.700 0.050 0.000 0.954 16 T CA -0.594 61.530 62.100 0.040 0.000 1.045 16 T CB 1.085 69.970 68.868 0.027 0.000 0.917 16 T HN 0.409 nan 8.240 nan 0.000 0.484 17 V N 0.415 120.379 119.914 0.083 0.000 2.914 17 V HA 0.859 5.092 4.120 0.188 0.000 0.314 17 V C -0.049 176.096 176.094 0.085 0.000 1.084 17 V CA -1.281 61.073 62.300 0.090 0.000 0.963 17 V CB 2.017 33.916 31.823 0.127 0.000 1.025 17 V HN 0.884 nan 8.190 nan 0.000 0.432 18 S N 1.960 117.698 115.700 0.063 0.000 2.489 18 S HA 0.700 5.283 4.470 0.188 0.000 0.277 18 S C 0.205 174.833 174.600 0.048 0.000 1.230 18 S CA 0.084 58.310 58.200 0.043 0.000 1.053 18 S CB 0.755 63.972 63.200 0.029 0.000 0.955 18 S HN 1.559 nan 8.310 nan 0.000 0.488 19 T N -1.060 113.506 114.554 0.020 0.000 2.905 19 T HA 0.749 5.212 4.350 0.188 0.000 0.283 19 T C 1.157 175.850 174.700 -0.011 0.000 1.031 19 T CA -0.491 61.609 62.100 -0.000 0.000 1.002 19 T CB 1.042 69.864 68.868 -0.078 0.000 1.200 19 T HN 0.677 nan 8.240 nan 0.000 0.560 20 A N 0.079 122.890 122.820 -0.015 0.000 2.066 20 A HA 0.092 4.525 4.320 0.188 0.000 0.218 20 A C 1.872 179.442 177.584 -0.023 0.000 1.157 20 A CA 0.859 52.889 52.037 -0.012 0.000 0.670 20 A CB -0.733 18.264 19.000 -0.004 0.000 0.804 20 A HN 0.854 nan 8.150 nan 0.000 0.453 21 K N -0.717 119.655 120.400 -0.046 0.000 2.444 21 K HA 0.402 4.835 4.320 0.188 0.000 0.193 21 K C 0.851 177.426 176.600 -0.042 0.000 1.024 21 K CA 0.427 56.684 56.287 -0.051 0.000 1.077 21 K CB 0.110 32.559 32.500 -0.084 0.000 0.833 21 K HN 0.582 nan 8.250 nan 0.000 0.517 22 G N 1.161 109.941 108.800 -0.033 0.000 2.409 22 G HA2 -0.162 3.911 3.960 0.188 0.000 0.421 22 G HA3 -0.162 3.911 3.960 0.188 0.000 0.421 22 G C -1.878 173.010 174.900 -0.019 0.000 1.259 22 G CA -1.034 44.054 45.100 -0.020 0.000 1.011 22 G HN 0.089 nan 8.290 nan 0.000 0.497 23 D N 1.373 121.770 120.400 -0.005 0.000 2.264 23 D HA 0.626 5.379 4.640 0.188 0.000 0.250 23 D C 0.431 176.738 176.300 0.012 0.000 1.113 23 D CA 0.344 54.350 54.000 0.010 0.000 0.871 23 D CB 1.299 42.109 40.800 0.017 0.000 1.167 23 D HN 0.555 nan 8.370 nan 0.000 0.447 24 K N 1.485 121.908 120.400 0.038 0.000 2.443 24 K HA 0.447 4.880 4.320 0.188 0.000 0.251 24 K C -0.517 176.166 176.600 0.140 0.000 0.972 24 K CA -0.942 55.384 56.287 0.064 0.000 0.833 24 K CB 2.363 34.856 32.500 -0.012 0.000 1.317 24 K HN 0.071 nan 8.250 nan 0.000 0.441 25 K N 1.723 122.202 120.400 0.132 0.000 2.156 25 K HA 0.442 4.875 4.320 0.188 0.000 0.271 25 K C -0.501 176.188 176.600 0.149 0.000 0.995 25 K CA -0.341 56.010 56.287 0.107 0.000 0.890 25 K CB 0.934 33.458 32.500 0.040 0.000 1.073 25 K HN 0.357 nan 8.250 nan 0.000 0.454 26 I N 4.110 124.723 120.570 0.072 0.000 2.378 26 I HA 0.335 4.618 4.170 0.188 0.000 0.291 26 I C -0.286 175.814 176.117 -0.028 0.000 0.992 26 I CA -0.919 60.364 61.300 -0.028 0.000 1.154 26 I CB 1.419 39.343 38.000 -0.127 0.000 1.315 26 I HN 0.531 nan 8.210 nan 0.000 0.448 27 I N 4.705 125.253 120.570 -0.038 0.000 2.428 27 I HA 0.299 4.582 4.170 0.188 0.000 0.296 27 I C -0.169 175.953 176.117 0.008 0.000 0.985 27 I CA 0.092 61.379 61.300 -0.022 0.000 1.260 27 I CB 1.333 39.311 38.000 -0.036 0.000 1.389 27 I HN 0.491 nan 8.210 nan 0.000 0.484 28 S N 6.455 122.179 115.700 0.040 0.000 2.456 28 S HA 0.568 5.151 4.470 0.188 0.000 0.316 28 S C -0.865 173.863 174.600 0.213 0.000 1.089 28 S CA -0.624 57.648 58.200 0.120 0.000 1.101 28 S CB 1.358 64.599 63.200 0.070 0.000 0.995 28 S HN 0.463 nan 8.310 nan 0.000 0.468 29 V N 1.872 121.930 119.914 0.239 0.000 2.588 29 V HA 0.685 4.917 4.120 0.188 0.000 0.304 29 V C -2.792 173.263 176.094 -0.065 0.000 1.042 29 V CA -3.001 59.384 62.300 0.142 0.000 0.877 29 V CB 1.404 33.275 31.823 0.080 0.000 0.996 29 V HN 0.548 nan 8.190 nan 0.000 0.425 30 P HA 0.182 nan 4.420 nan 0.000 0.265 30 P C 0.481 177.484 177.300 -0.497 0.000 1.193 30 P CA 0.140 62.773 63.100 -0.777 0.000 0.765 30 P CB 1.096 32.427 31.700 -0.616 0.000 0.823 31 L N 2.176 122.978 121.223 -0.700 0.000 2.567 31 L HA 0.153 4.606 4.340 0.188 0.000 0.225 31 L C 0.588 177.270 176.870 -0.314 0.000 1.119 31 L CA 0.556 55.110 54.840 -0.477 0.000 0.871 31 L CB -0.434 41.325 42.059 -0.502 0.000 1.036 31 L HN 0.415 nan 8.230 nan 0.000 0.459 32 F N -3.179 116.653 119.950 -0.196 0.000 3.052 32 F HA 0.553 5.198 4.527 0.197 0.000 0.323 32 F C -0.582 175.137 175.800 -0.135 0.000 1.178 32 F CA -1.581 56.336 58.000 -0.138 0.000 0.892 32 F CB 0.766 39.693 39.000 -0.123 0.000 1.416 32 F HN -0.336 nan 8.300 nan 0.000 0.488 33 E N 0.201 120.528 120.200 0.211 0.000 2.243 33 E HA 0.610 5.073 4.350 0.188 0.000 0.260 33 E C -1.393 175.291 176.600 0.141 0.000 0.985 33 E CA -1.231 55.226 56.400 0.096 0.000 0.858 33 E CB 2.043 31.774 29.700 0.052 0.000 1.210 33 E HN 0.605 nan 8.360 nan 0.000 0.411 34 K N -0.058 120.386 120.400 0.073 0.000 2.435 34 K HA 0.396 4.829 4.320 0.188 0.000 0.251 34 K C -0.595 176.025 176.600 0.033 0.000 0.954 34 K CA -0.988 55.337 56.287 0.063 0.000 0.820 34 K CB 1.719 34.260 32.500 0.069 0.000 1.292 34 K HN 0.149 nan 8.250 nan 0.000 0.436 35 E N 1.896 122.110 120.200 0.023 0.000 2.398 35 E HA -0.008 4.455 4.350 0.188 0.000 0.263 35 E C 0.088 176.697 176.600 0.015 0.000 1.046 35 E CA 0.305 56.713 56.400 0.013 0.000 0.908 35 E CB 0.908 30.611 29.700 0.006 0.000 0.963 35 E HN 0.665 nan 8.360 nan 0.000 0.431 36 K N 1.814 122.220 120.400 0.011 0.000 2.074 36 K HA -0.165 4.268 4.320 0.188 0.000 0.209 36 K C 1.210 177.817 176.600 0.012 0.000 1.048 36 K CA 1.593 57.886 56.287 0.011 0.000 0.926 36 K CB -0.068 32.437 32.500 0.008 0.000 0.713 36 K HN 0.517 nan 8.250 nan 0.000 0.444 37 G N 0.327 109.133 108.800 0.010 0.000 4.098 37 G HA2 0.134 4.207 3.960 0.188 0.000 0.300 37 G HA3 0.134 4.207 3.960 0.188 0.000 0.300 37 G C -0.686 174.220 174.900 0.011 0.000 1.187 37 G CA -0.306 44.800 45.100 0.010 0.000 0.964 37 G HN -0.046 nan 8.290 nan 0.000 0.559 38 S N 0.379 116.088 115.700 0.015 0.000 2.449 38 S HA 0.251 4.834 4.470 0.188 0.000 0.310 38 S C -0.110 174.504 174.600 0.023 0.000 1.096 38 S CA -0.648 57.562 58.200 0.017 0.000 1.095 38 S CB 1.378 64.587 63.200 0.016 0.000 1.007 38 S HN 0.283 nan 8.310 nan 0.000 0.474 39 N N 3.385 122.098 118.700 0.022 0.000 3.124 39 N HA 0.219 5.072 4.740 0.188 0.000 0.284 39 N C -0.677 174.854 175.510 0.034 0.000 1.209 39 N CA -0.243 52.823 53.050 0.027 0.000 1.149 39 N CB -0.379 38.121 38.487 0.022 0.000 1.434 39 N HN 0.454 nan 8.380 nan 0.000 0.529 40 V N -0.443 119.497 119.914 0.044 0.000 2.823 40 V HA 0.629 4.862 4.120 0.188 0.000 0.312 40 V C -0.179 175.963 176.094 0.080 0.000 1.072 40 V CA -1.285 61.050 62.300 0.059 0.000 0.937 40 V CB 1.704 33.562 31.823 0.058 0.000 1.013 40 V HN 0.357 nan 8.190 nan 0.000 0.430 41 K N 2.027 122.484 120.400 0.095 0.000 2.130 41 K HA 0.799 5.232 4.320 0.188 0.000 0.268 41 K C -1.031 175.640 176.600 0.119 0.000 0.983 41 K CA -0.715 55.635 56.287 0.105 0.000 0.893 41 K CB 1.949 34.513 32.500 0.106 0.000 1.066 41 K HN 0.476 nan 8.250 nan 0.000 0.450 42 V N 2.220 122.155 119.914 0.036 0.000 2.439 42 V HA 0.371 4.604 4.120 0.188 0.000 0.282 42 V C 0.247 176.141 176.094 -0.334 0.000 1.039 42 V CA -0.844 61.311 62.300 -0.241 0.000 0.913 42 V CB 1.162 32.727 31.823 -0.430 0.000 0.983 42 V HN 0.996 nan 8.190 nan 0.000 0.460 43 A N 4.768 127.209 122.820 -0.632 0.000 2.440 43 A HA 0.529 4.962 4.320 0.188 0.000 0.251 43 A C -0.869 176.306 177.584 -0.682 0.000 1.089 43 A CA 0.118 51.762 52.037 -0.654 0.000 0.779 43 A CB -0.108 18.223 19.000 -1.115 0.000 1.022 43 A HN 0.738 nan 8.150 nan 0.000 0.492 44 Y N 0.688 120.798 120.300 -0.316 0.000 2.352 44 Y HA 0.512 5.164 4.550 0.169 0.000 0.339 44 Y C 1.012 176.870 175.900 -0.071 0.000 0.992 44 Y CA -0.027 57.972 58.100 -0.168 0.000 1.100 44 Y CB 2.180 40.603 38.460 -0.062 0.000 1.192 44 Y HN 0.821 nan 8.280 nan 0.000 0.458 45 G N 1.316 110.159 108.800 0.071 0.000 2.367 45 G HA2 0.509 4.582 3.960 0.188 0.000 0.314 45 G HA3 0.509 4.582 3.960 0.188 0.000 0.314 45 G C -0.951 174.121 174.900 0.286 0.000 1.130 45 G CA -0.591 44.574 45.100 0.108 0.000 0.864 45 G HN 0.518 nan 8.290 nan 0.000 0.486 46 S N -0.589 115.255 115.700 0.239 0.000 2.501 46 S HA 0.824 5.407 4.470 0.188 0.000 0.301 46 S C -0.045 174.666 174.600 0.184 0.000 1.096 46 S CA -0.333 57.953 58.200 0.143 0.000 1.063 46 S CB 1.756 64.951 63.200 -0.009 0.000 1.042 46 S HN 1.231 nan 8.310 nan 0.000 0.494 47 A N 1.889 124.705 122.820 -0.006 0.000 2.549 47 A HA 0.771 5.204 4.320 0.188 0.000 0.297 47 A C -1.338 176.149 177.584 -0.162 0.000 1.061 47 A CA -0.703 51.277 52.037 -0.093 0.000 0.690 47 A CB 0.582 19.463 19.000 -0.198 0.000 1.287 47 A HN 0.572 nan 8.150 nan 0.000 0.402 48 F N 1.180 121.133 119.950 0.005 0.000 2.484 48 F HA 0.385 5.045 4.527 0.221 0.000 0.360 48 F C 0.609 176.389 175.800 -0.032 0.000 1.101 48 F CA 0.215 58.213 58.000 -0.003 0.000 1.251 48 F CB 0.633 39.642 39.000 0.016 0.000 1.132 48 F HN 0.360 nan 8.300 nan 0.000 0.570 49 L N 5.216 126.537 121.223 0.162 0.000 2.357 49 L HA 0.400 4.853 4.340 0.188 0.000 0.273 49 L C -2.060 174.824 176.870 0.024 0.000 1.080 49 L CA -2.000 52.858 54.840 0.030 0.000 0.803 49 L CB 0.914 42.953 42.059 -0.034 0.000 1.174 49 L HN 0.380 nan 8.230 nan 0.000 0.443 50 P HA 0.060 nan 4.420 nan 0.000 0.272 50 P C -0.324 176.940 177.300 -0.061 0.000 1.230 50 P CA -0.274 62.819 63.100 -0.012 0.000 0.788 50 P CB 0.619 32.332 31.700 0.022 0.000 0.949 51 D N 0.277 120.704 120.400 0.044 0.000 2.218 51 D HA -0.134 4.619 4.640 0.188 0.000 0.204 51 D C 1.385 177.718 176.300 0.054 0.000 0.976 51 D CA 1.242 55.269 54.000 0.045 0.000 0.853 51 D CB -0.573 40.270 40.800 0.071 0.000 0.939 51 D HN 0.512 nan 8.370 nan 0.000 0.481 52 F N -0.128 119.832 119.950 0.017 0.000 2.558 52 F HA 0.207 4.850 4.527 0.192 0.000 0.298 52 F C 0.679 176.491 175.800 0.019 0.000 1.119 52 F CA -0.242 57.767 58.000 0.016 0.000 1.451 52 F CB -0.449 38.559 39.000 0.014 0.000 1.091 52 F HN -0.251 nan 8.300 nan 0.000 0.563 53 I N 1.881 122.031 120.570 -0.700 0.000 2.575 53 I HA 0.136 4.419 4.170 0.188 0.000 0.285 53 I C -0.063 175.940 176.117 -0.190 0.000 1.085 53 I CA 0.296 61.291 61.300 -0.508 0.000 1.403 53 I CB 0.934 38.610 38.000 -0.540 0.000 1.409 53 I HN 0.250 nan 8.210 nan 0.000 0.557 54 Q N 4.165 123.899 119.800 -0.111 0.000 2.451 54 Q HA 0.436 4.888 4.340 0.188 0.000 0.281 54 Q C -1.356 174.620 176.000 -0.040 0.000 1.099 54 Q CA -1.261 54.513 55.803 -0.049 0.000 0.806 54 Q CB 2.405 31.137 28.738 -0.010 0.000 1.419 54 Q HN 0.293 nan 8.270 nan 0.000 0.427 55 L N 1.360 122.568 121.223 -0.026 0.000 2.601 55 L HA 0.054 4.507 4.340 0.188 0.000 0.277 55 L C 1.333 178.194 176.870 -0.015 0.000 1.219 55 L CA 2.400 57.228 54.840 -0.020 0.000 0.915 55 L CB -0.322 41.730 42.059 -0.013 0.000 1.160 55 L HN 1.031 nan 8.230 nan 0.000 0.494 56 G N 1.826 110.616 108.800 -0.017 0.000 2.313 56 G HA2 -0.208 3.864 3.960 0.188 0.000 0.215 56 G HA3 -0.208 3.864 3.960 0.188 0.000 0.215 56 G C 0.200 175.091 174.900 -0.015 0.000 1.023 56 G CA -0.112 44.980 45.100 -0.013 0.000 0.626 56 G HN 0.550 nan 8.290 nan 0.000 0.503 57 D N 1.906 122.295 120.400 -0.018 0.000 2.399 57 D HA 0.474 5.227 4.640 0.188 0.000 0.241 57 D C 0.499 176.785 176.300 -0.025 0.000 1.133 57 D CA 0.788 54.779 54.000 -0.016 0.000 0.890 57 D CB 0.950 41.734 40.800 -0.027 0.000 1.201 57 D HN 0.176 nan 8.370 nan 0.000 0.432 58 T N 0.726 115.270 114.554 -0.016 0.000 2.837 58 T HA 0.510 4.973 4.350 0.188 0.000 0.285 58 T C 0.115 174.805 174.700 -0.016 0.000 0.984 58 T CA -0.739 61.349 62.100 -0.019 0.000 1.049 58 T CB 1.044 69.901 68.868 -0.018 0.000 0.947 58 T HN 0.248 nan 8.240 nan 0.000 0.472 59 V N 0.490 120.385 119.914 -0.030 0.000 2.876 59 V HA 0.777 5.010 4.120 0.188 0.000 0.312 59 V C -0.338 175.730 176.094 -0.042 0.000 1.085 59 V CA -0.886 61.391 62.300 -0.039 0.000 0.945 59 V CB 2.017 33.795 31.823 -0.075 0.000 1.017 59 V HN 0.770 nan 8.190 nan 0.000 0.428 60 T N 3.438 117.971 114.554 -0.035 0.000 2.749 60 T HA 0.664 5.127 4.350 0.188 0.000 0.287 60 T C -0.282 174.364 174.700 -0.089 0.000 0.970 60 T CA -0.304 61.769 62.100 -0.044 0.000 0.980 60 T CB 1.274 70.135 68.868 -0.011 0.000 0.924 60 T HN 0.741 nan 8.240 nan 0.000 0.456 61 V N 2.891 122.709 119.914 -0.159 0.000 2.459 61 V HA 0.787 5.020 4.120 0.188 0.000 0.295 61 V C 0.017 175.955 176.094 -0.261 0.000 1.029 61 V CA -0.680 61.431 62.300 -0.315 0.000 0.874 61 V CB 1.791 33.246 31.823 -0.614 0.000 0.985 61 V HN 0.875 nan 8.190 nan 0.000 0.438 62 S N 2.578 118.174 115.700 -0.174 0.000 2.614 62 S HA 0.888 5.471 4.470 0.188 0.000 0.275 62 S C -0.331 174.355 174.600 0.145 0.000 1.161 62 S CA 0.390 58.613 58.200 0.039 0.000 0.969 62 S CB 1.353 64.579 63.200 0.042 0.000 1.059 62 S HN 1.602 nan 8.310 nan 0.000 0.482 63 G N 3.245 112.232 108.800 0.311 0.000 2.323 63 G HA2 0.297 4.369 3.960 0.188 0.000 0.291 63 G HA3 0.297 4.369 3.960 0.188 0.000 0.291 63 G C -1.706 173.340 174.900 0.243 0.000 1.278 63 G CA -1.042 44.227 45.100 0.283 0.000 0.860 63 G HN 0.766 nan 8.290 nan 0.000 0.504 64 R N -0.910 119.685 120.500 0.159 0.000 2.570 64 R HA 0.439 4.892 4.340 0.188 0.000 0.277 64 R C -0.383 175.880 176.300 -0.061 0.000 1.039 64 R CA -0.019 56.113 56.100 0.053 0.000 1.065 64 R CB 1.037 31.371 30.300 0.057 0.000 0.964 64 R HN 0.249 nan 8.270 nan 0.000 0.428 65 V N 3.847 123.659 119.914 -0.170 0.000 2.384 65 V HA 0.183 4.415 4.120 0.188 0.000 0.287 65 V C -0.228 175.786 176.094 -0.133 0.000 1.020 65 V CA -0.459 61.659 62.300 -0.302 0.000 0.850 65 V CB 1.483 33.030 31.823 -0.460 0.000 0.987 65 V HN 0.676 nan 8.190 nan 0.000 0.436 66 Q N 3.407 123.135 119.800 -0.120 0.000 2.322 66 Q HA 0.725 5.178 4.340 0.188 0.000 0.265 66 Q C -0.409 175.525 176.000 -0.108 0.000 0.985 66 Q CA -0.626 55.127 55.803 -0.084 0.000 0.849 66 Q CB 1.892 30.580 28.738 -0.083 0.000 1.274 66 Q HN 0.874 nan 8.270 nan 0.000 0.449 67 A N 4.123 126.875 122.820 -0.114 0.000 2.363 67 A HA 0.526 4.959 4.320 0.188 0.000 0.270 67 A C -0.892 176.530 177.584 -0.271 0.000 1.121 67 A CA -0.344 51.510 52.037 -0.305 0.000 0.800 67 A CB 0.355 19.187 19.000 -0.280 0.000 1.052 67 A HN 0.757 nan 8.150 nan 0.000 0.493 68 K N 2.049 122.238 120.400 -0.351 0.000 2.498 68 K HA 0.605 5.038 4.320 0.188 0.000 0.254 68 K C -1.132 175.291 176.600 -0.295 0.000 0.933 68 K CA -0.703 55.432 56.287 -0.253 0.000 0.806 68 K CB 2.083 34.476 32.500 -0.177 0.000 1.301 68 K HN 0.579 nan 8.250 nan 0.000 0.432 69 E N 0.815 120.894 120.200 -0.202 0.000 2.242 69 E HA 0.258 4.721 4.350 0.188 0.000 0.275 69 E C -1.101 175.435 176.600 -0.108 0.000 1.002 69 E CA -0.795 55.502 56.400 -0.171 0.000 0.841 69 E CB 1.970 31.602 29.700 -0.112 0.000 1.109 69 E HN 0.506 nan 8.360 nan 0.000 0.394 70 S N 1.406 117.068 115.700 -0.064 0.000 2.775 70 S HA 0.508 5.091 4.470 0.188 0.000 0.277 70 S C 0.217 174.851 174.600 0.056 0.000 1.156 70 S CA 0.302 58.509 58.200 0.012 0.000 1.081 70 S CB 0.553 63.786 63.200 0.056 0.000 1.054 70 S HN 0.879 nan 8.310 nan 0.000 0.482 71 G N 4.707 113.526 108.800 0.031 0.000 2.596 71 G HA2 -0.288 3.785 3.960 0.188 0.000 0.304 71 G HA3 -0.288 3.785 3.960 0.188 0.000 0.304 71 G C 0.398 175.319 174.900 0.036 0.000 1.189 71 G CA 0.817 45.938 45.100 0.035 0.000 0.986 71 G HN 0.694 nan 8.290 nan 0.000 0.548 72 E N -0.359 119.877 120.200 0.060 0.000 2.474 72 E HA 0.230 4.693 4.350 0.188 0.000 0.195 72 E C 0.221 176.884 176.600 0.105 0.000 1.039 72 E CA -0.291 56.145 56.400 0.060 0.000 0.881 72 E CB 0.434 30.164 29.700 0.050 0.000 0.970 72 E HN 0.390 nan 8.360 nan 0.000 0.486 73 Y N 1.214 121.498 120.300 -0.027 0.000 2.299 73 Y HA 0.257 4.805 4.550 -0.003 0.000 0.326 73 Y C -0.575 175.286 175.900 -0.065 0.000 1.164 73 Y CA -1.033 57.047 58.100 -0.033 0.000 1.234 73 Y CB 0.760 39.202 38.460 -0.030 0.000 1.219 73 Y HN -0.360 nan 8.280 nan 0.000 0.497 74 V N 7.081 126.650 119.914 -0.575 0.000 2.376 74 V HA 0.296 4.529 4.120 0.188 0.000 0.287 74 V C -0.479 175.058 176.094 -0.929 0.000 1.015 74 V CA -1.164 60.750 62.300 -0.643 0.000 0.834 74 V CB 1.121 32.719 31.823 -0.375 0.000 1.001 74 V HN 0.752 nan 8.190 nan 0.000 0.428 75 N N 2.996 121.169 118.700 -0.878 0.000 2.479 75 N HA 0.455 5.308 4.740 0.188 0.000 0.285 75 N C -1.314 173.829 175.510 -0.611 0.000 1.075 75 N CA -0.220 52.457 53.050 -0.621 0.000 0.967 75 N CB 1.717 39.956 38.487 -0.414 0.000 1.137 75 N HN 0.545 nan 8.380 nan 0.000 0.472 76 Y N 1.089 121.286 120.300 -0.171 0.000 2.334 76 Y HA 0.338 4.982 4.550 0.156 0.000 0.336 76 Y C 0.258 176.055 175.900 -0.170 0.000 0.960 76 Y CA -0.753 57.246 58.100 -0.167 0.000 1.164 76 Y CB 1.039 39.404 38.460 -0.158 0.000 1.155 76 Y HN 0.242 nan 8.280 nan 0.000 0.478 77 N N 3.577 122.224 118.700 -0.088 0.000 2.399 77 N HA 0.277 5.129 4.740 0.188 0.000 0.280 77 N C -1.251 174.178 175.510 -0.135 0.000 1.008 77 N CA -0.640 52.353 53.050 -0.094 0.000 0.894 77 N CB 1.337 39.759 38.487 -0.108 0.000 1.273 77 N HN 0.423 nan 8.380 nan 0.000 0.486 78 F N 0.958 120.871 119.950 -0.062 0.000 2.538 78 F HA 0.044 4.679 4.527 0.181 0.000 0.371 78 F C 0.947 176.684 175.800 -0.106 0.000 1.087 78 F CA -0.123 57.845 58.000 -0.053 0.000 1.250 78 F CB 0.556 39.535 39.000 -0.034 0.000 1.110 78 F HN 0.067 nan 8.300 nan 0.000 0.570 79 V N 6.001 125.951 119.914 0.061 0.000 2.318 79 V HA 0.169 4.402 4.120 0.188 0.000 0.271 79 V C -0.535 175.558 176.094 -0.001 0.000 1.030 79 V CA -1.011 61.209 62.300 -0.133 0.000 0.844 79 V CB -0.245 31.523 31.823 -0.091 0.000 1.015 79 V HN 0.673 nan 8.190 nan 0.000 0.460 80 F N 5.218 125.253 119.950 0.142 0.000 2.829 80 F HA -0.160 4.489 4.527 0.203 0.000 0.237 80 F C -1.134 174.735 175.800 0.116 0.000 1.017 80 F CA -0.396 57.677 58.000 0.121 0.000 0.882 80 F CB -1.907 37.147 39.000 0.090 0.000 0.795 80 F HN 0.404 nan 8.300 nan 0.000 0.848 81 P HA 0.159 nan 4.420 nan 0.000 0.272 81 P C 0.165 177.526 177.300 0.102 0.000 1.240 81 P CA -0.191 62.999 63.100 0.150 0.000 0.791 81 P CB 0.806 32.511 31.700 0.009 0.000 0.978 82 T N 0.815 115.408 114.554 0.065 0.000 2.780 82 T HA 0.314 4.777 4.350 0.188 0.000 0.294 82 T C -0.050 174.645 174.700 -0.008 0.000 0.949 82 T CA -0.168 61.959 62.100 0.045 0.000 1.074 82 T CB 0.225 69.123 68.868 0.049 0.000 0.910 82 T HN 0.107 nan 8.240 nan 0.000 0.501 83 V N 5.097 125.016 119.914 0.009 0.000 2.444 83 V HA 0.489 4.722 4.120 0.188 0.000 0.294 83 V C -0.151 175.961 176.094 0.031 0.000 1.022 83 V CA -0.864 61.424 62.300 -0.021 0.000 0.850 83 V CB 1.568 33.371 31.823 -0.034 0.000 0.992 83 V HN 0.982 nan 8.190 nan 0.000 0.426 84 E N 3.523 123.738 120.200 0.025 0.000 2.369 84 E HA 0.616 5.079 4.350 0.188 0.000 0.270 84 E C -1.083 175.559 176.600 0.070 0.000 0.909 84 E CA -1.151 55.298 56.400 0.082 0.000 0.775 84 E CB 2.735 32.484 29.700 0.081 0.000 1.270 84 E HN 0.425 nan 8.360 nan 0.000 0.445 85 K N 1.399 121.885 120.400 0.143 0.000 2.174 85 K HA 0.332 4.765 4.320 0.188 0.000 0.275 85 K C -1.026 175.649 176.600 0.124 0.000 1.015 85 K CA -0.627 55.734 56.287 0.124 0.000 0.933 85 K CB 1.332 33.975 32.500 0.237 0.000 1.025 85 K HN 0.431 nan 8.250 nan 0.000 0.463 86 V N 5.228 125.199 119.914 0.095 0.000 2.398 86 V HA 0.218 4.451 4.120 0.188 0.000 0.286 86 V C -0.316 175.863 176.094 0.141 0.000 1.026 86 V CA -0.880 61.483 62.300 0.104 0.000 0.868 86 V CB 0.815 32.666 31.823 0.048 0.000 0.982 86 V HN 0.658 nan 8.190 nan 0.000 0.443 87 F N 6.900 126.869 119.950 0.032 0.000 2.472 87 F HA 0.699 5.339 4.527 0.187 0.000 0.364 87 F C -0.350 175.463 175.800 0.020 0.000 1.090 87 F CA -0.048 57.969 58.000 0.029 0.000 1.188 87 F CB 0.134 39.150 39.000 0.027 0.000 1.105 87 F HN 0.365 nan 8.300 nan 0.000 0.536 88 I N 0.000 120.228 120.570 -0.570 0.000 2.984 88 I HA 0.000 4.283 4.170 0.188 0.000 0.288 88 I CA 0.000 60.953 61.300 -0.578 0.000 1.566 88 I CB 0.000 37.854 38.000 -0.243 0.000 1.214 88 I HN 0.000 nan 8.210 nan 0.000 0.494