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 3f6z_1_D DATA FIRST_RESID 27 DATA SEQUENCE KQAQVDYLAL PGDAKLDTRS VDYKcENGRK FTVQYLNKGD NSLAVVPVSD DATA SEQUENCE NSTLVFSNVI SASGAKYAAG QYIWWTKGEE ATLYGDXXXX XXXXGVAcKE DATA SEQUENCE R 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.599 176.600 -0.002 0.000 0.988 27 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 27 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 28 Q N 0.408 120.206 119.800 -0.003 0.000 2.286 28 Q HA 0.795 5.135 4.340 -0.000 0.000 0.250 28 Q C -1.156 174.840 176.000 -0.007 0.000 1.021 28 Q CA -0.417 55.384 55.803 -0.004 0.000 0.930 28 Q CB 1.957 30.692 28.738 -0.005 0.000 1.266 28 Q HN 0.676 nan 8.270 nan 0.000 0.491 29 A N 1.283 124.098 122.820 -0.007 0.000 2.549 29 A HA 0.373 4.693 4.320 -0.000 0.000 0.306 29 A C -1.535 176.040 177.584 -0.016 0.000 1.053 29 A CA -0.514 51.514 52.037 -0.014 0.000 0.892 29 A CB 1.288 20.282 19.000 -0.011 0.000 1.329 29 A HN 0.442 nan 8.150 nan 0.000 0.388 30 Q N 0.710 120.493 119.800 -0.029 0.000 2.274 30 Q HA 0.786 5.126 4.340 -0.000 0.000 0.260 30 Q C -1.301 174.656 176.000 -0.072 0.000 0.974 30 Q CA -0.406 55.376 55.803 -0.035 0.000 0.876 30 Q CB 2.007 30.727 28.738 -0.031 0.000 1.297 30 Q HN 0.942 nan 8.270 nan 0.000 0.446 31 V N 3.502 123.360 119.914 -0.092 0.000 2.623 31 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 31 V C -1.196 174.737 176.094 -0.270 0.000 1.054 31 V CA -0.949 61.215 62.300 -0.226 0.000 0.882 31 V CB 2.224 33.857 31.823 -0.315 0.000 1.002 31 V HN 0.806 nan 8.190 nan 0.000 0.424 32 D N 3.014 123.228 120.400 -0.310 0.000 2.217 32 D HA 0.516 5.156 4.640 -0.000 0.000 0.243 32 D C -1.212 174.892 176.300 -0.327 0.000 1.054 32 D CA -0.044 53.834 54.000 -0.202 0.000 0.838 32 D CB 2.253 42.989 40.800 -0.107 0.000 1.162 32 D HN 0.400 nan 8.370 nan 0.000 0.472 33 Y N 0.655 120.954 120.300 -0.002 0.000 2.429 33 Y HA 0.359 4.909 4.550 -0.000 0.000 0.342 33 Y C 0.034 175.935 175.900 0.002 0.000 1.004 33 Y CA -1.131 56.968 58.100 0.000 0.000 1.075 33 Y CB 1.707 40.168 38.460 0.002 0.000 1.214 33 Y HN 0.212 nan 8.280 nan 0.000 0.455 34 L N 2.808 124.139 121.223 0.180 0.000 2.309 34 L HA 0.876 5.216 4.340 -0.000 0.000 0.282 34 L C -0.470 176.460 176.870 0.100 0.000 1.036 34 L CA -0.730 54.172 54.840 0.104 0.000 0.806 34 L CB 1.113 43.214 42.059 0.069 0.000 1.220 34 L HN 0.665 nan 8.230 nan 0.000 0.429 35 A N 6.260 129.120 122.820 0.067 0.000 2.302 35 A HA 0.526 4.846 4.320 -0.000 0.000 0.295 35 A C -0.404 177.205 177.584 0.042 0.000 1.235 35 A CA -0.522 51.543 52.037 0.047 0.000 0.876 35 A CB -0.371 18.649 19.000 0.033 0.000 1.133 35 A HN 0.786 nan 8.150 nan 0.000 0.533 36 L N 5.194 126.441 121.223 0.041 0.000 2.360 36 L HA 0.292 4.632 4.340 -0.000 0.000 0.276 36 L C -1.508 175.381 176.870 0.032 0.000 1.121 36 L CA -1.492 53.373 54.840 0.042 0.000 0.845 36 L CB 0.603 42.690 42.059 0.047 0.000 1.143 36 L HN 0.585 nan 8.230 nan 0.000 0.452 37 P HA 0.266 nan 4.420 nan 0.000 0.272 37 P C 0.163 177.477 177.300 0.024 0.000 1.223 37 P CA 0.226 63.341 63.100 0.025 0.000 0.784 37 P CB 1.132 32.847 31.700 0.025 0.000 0.923 38 G N 2.247 111.058 108.800 0.019 0.000 2.795 38 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.664 38 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.664 38 G C -0.074 174.836 174.900 0.016 0.000 1.381 38 G CA 0.133 45.243 45.100 0.017 0.000 0.853 38 G HN 0.741 nan 8.290 nan 0.000 0.545 39 D N -0.328 120.080 120.400 0.014 0.000 2.479 39 D HA 0.491 5.131 4.640 -0.000 0.000 0.218 39 D C 1.165 177.474 176.300 0.015 0.000 1.177 39 D CA 0.786 54.794 54.000 0.012 0.000 0.830 39 D CB 0.003 40.808 40.800 0.009 0.000 1.014 39 D HN 1.203 nan 8.370 nan 0.000 0.503 40 A N 0.861 123.692 122.820 0.018 0.000 2.448 40 A HA 0.276 4.596 4.320 -0.000 0.000 0.239 40 A C 0.457 178.054 177.584 0.022 0.000 1.080 40 A CA -0.321 51.728 52.037 0.021 0.000 0.779 40 A CB 0.417 19.432 19.000 0.025 0.000 1.026 40 A HN 0.109 nan 8.150 nan 0.000 0.499 41 K N 0.466 120.880 120.400 0.023 0.000 2.379 41 K HA 0.312 4.632 4.320 -0.000 0.000 0.284 41 K C -0.721 175.898 176.600 0.032 0.000 1.044 41 K CA -0.097 56.204 56.287 0.024 0.000 0.974 41 K CB 0.230 32.743 32.500 0.022 0.000 0.962 41 K HN 0.521 nan 8.250 nan 0.000 0.474 42 L N 3.567 124.810 121.223 0.032 0.000 2.305 42 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 42 L C -1.025 175.873 176.870 0.046 0.000 1.085 42 L CA 0.198 55.064 54.840 0.042 0.000 0.813 42 L CB 1.139 43.222 42.059 0.039 0.000 1.157 42 L HN 0.791 nan 8.230 nan 0.000 0.436 43 D N 2.424 122.860 120.400 0.060 0.000 2.593 43 D HA 0.539 5.179 4.640 -0.000 0.000 0.251 43 D C -1.279 175.073 176.300 0.086 0.000 1.140 43 D CA -0.134 53.904 54.000 0.065 0.000 0.855 43 D CB 1.610 42.447 40.800 0.062 0.000 1.267 43 D HN 0.644 nan 8.370 nan 0.000 0.532 44 T N 3.378 117.982 114.554 0.082 0.000 2.885 44 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 44 T C -0.689 174.076 174.700 0.108 0.000 1.019 44 T CA -0.767 61.393 62.100 0.101 0.000 1.010 44 T CB 1.520 70.434 68.868 0.077 0.000 1.022 44 T HN 0.360 nan 8.240 nan 0.000 0.466 45 R N 1.161 121.750 120.500 0.150 0.000 2.535 45 R HA 0.488 4.828 4.340 -0.000 0.000 0.274 45 R C -1.491 174.915 176.300 0.177 0.000 1.090 45 R CA -0.439 55.755 56.100 0.157 0.000 0.930 45 R CB 1.448 31.856 30.300 0.179 0.000 1.223 45 R HN 0.657 nan 8.270 nan 0.000 0.441 46 S N 2.419 118.186 115.700 0.113 0.000 2.442 46 S HA 0.516 4.986 4.470 -0.000 0.000 0.297 46 S C -0.823 173.834 174.600 0.096 0.000 1.131 46 S CA -0.563 57.685 58.200 0.080 0.000 1.092 46 S CB 1.679 64.902 63.200 0.038 0.000 0.998 46 S HN 0.325 nan 8.310 nan 0.000 0.478 47 V N 3.565 123.552 119.914 0.122 0.000 2.588 47 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 47 V C -0.835 175.256 176.094 -0.005 0.000 1.042 47 V CA -1.021 61.317 62.300 0.063 0.000 0.877 47 V CB 2.165 34.098 31.823 0.184 0.000 0.996 47 V HN 0.754 nan 8.190 nan 0.000 0.425 48 D N 3.143 123.456 120.400 -0.144 0.000 2.177 48 D HA 0.546 5.186 4.640 -0.000 0.000 0.247 48 D C -0.944 175.162 176.300 -0.324 0.000 1.063 48 D CA 0.103 54.020 54.000 -0.137 0.000 0.867 48 D CB 1.968 42.705 40.800 -0.105 0.000 1.168 48 D HN 0.430 nan 8.370 nan 0.000 0.445 49 Y N 0.150 120.267 120.300 -0.305 0.000 2.633 49 Y HA 0.428 4.978 4.550 -0.000 0.000 0.339 49 Y C 0.329 175.982 175.900 -0.412 0.000 1.045 49 Y CA -1.034 56.855 58.100 -0.352 0.000 1.098 49 Y CB 2.249 40.423 38.460 -0.476 0.000 1.296 49 Y HN 0.098 nan 8.280 nan 0.000 0.494 50 K N 0.825 121.180 120.400 -0.075 0.000 2.535 50 K HA 0.676 4.996 4.320 -0.000 0.000 0.250 50 K C -1.890 174.715 176.600 0.008 0.000 0.948 50 K CA -0.294 55.951 56.287 -0.070 0.000 0.796 50 K CB 1.106 33.584 32.500 -0.037 0.000 1.216 50 K HN 0.775 nan 8.250 nan 0.000 0.432 51 c N 1.942 120.567 118.600 0.041 0.000 2.407 51 c HA 0.284 4.854 4.570 -0.000 0.000 0.366 51 c C 1.769 175.901 174.090 0.070 0.000 1.213 51 c CA -0.628 55.760 56.329 0.098 0.000 2.011 51 c CB 1.386 44.014 42.510 0.196 0.000 2.306 51 c HN 1.068 nan 8.230 nan 0.000 0.527 52 E N 0.821 121.058 120.200 0.062 0.000 2.333 52 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 52 E C 0.965 177.592 176.600 0.045 0.000 1.007 52 E CA 1.452 57.877 56.400 0.042 0.000 0.845 52 E CB -0.021 29.696 29.700 0.030 0.000 0.766 52 E HN 0.754 nan 8.360 nan 0.000 0.507 53 N N -1.351 117.386 118.700 0.062 0.000 2.235 53 N HA 0.138 4.878 4.740 -0.000 0.000 0.209 53 N C 0.984 176.528 175.510 0.057 0.000 1.122 53 N CA 0.584 53.669 53.050 0.058 0.000 0.845 53 N CB 0.861 39.388 38.487 0.067 0.000 1.004 53 N HN 0.158 nan 8.380 nan 0.000 0.499 54 G N 0.099 108.932 108.800 0.056 0.000 2.268 54 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.240 54 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.240 54 G C 0.206 175.145 174.900 0.064 0.000 1.010 54 G CA -0.113 45.016 45.100 0.048 0.000 0.618 54 G HN 0.413 nan 8.290 nan 0.000 0.516 55 R N 1.059 121.620 120.500 0.102 0.000 2.697 55 R HA 0.341 4.681 4.340 -0.000 0.000 0.265 55 R C 0.216 176.599 176.300 0.138 0.000 1.009 55 R CA 1.014 57.209 56.100 0.159 0.000 1.099 55 R CB 0.222 30.671 30.300 0.249 0.000 0.965 55 R HN 0.442 nan 8.270 nan 0.000 0.428 56 K N 2.958 123.453 120.400 0.159 0.000 2.535 56 K HA 0.355 4.675 4.320 -0.000 0.000 0.250 56 K C -1.028 175.655 176.600 0.137 0.000 0.948 56 K CA -0.631 55.670 56.287 0.023 0.000 0.796 56 K CB 1.294 33.801 32.500 0.011 0.000 1.216 56 K HN 0.512 nan 8.250 nan 0.000 0.432 57 F N -1.695 118.271 119.950 0.027 0.000 2.923 57 F HA 0.709 5.236 4.527 -0.000 0.000 0.323 57 F C -1.129 174.688 175.800 0.028 0.000 1.189 57 F CA -1.005 56.987 58.000 -0.014 0.000 0.930 57 F CB 1.480 40.426 39.000 -0.091 0.000 1.414 57 F HN 0.244 nan 8.300 nan 0.000 0.496 58 T N 1.462 116.160 114.554 0.241 0.000 2.848 58 T HA 0.656 5.006 4.350 -0.000 0.000 0.285 58 T C -1.181 173.586 174.700 0.113 0.000 0.995 58 T CA -0.598 61.584 62.100 0.136 0.000 0.970 58 T CB 1.849 70.749 68.868 0.052 0.000 0.976 58 T HN 0.591 nan 8.240 nan 0.000 0.441 59 V N 3.212 123.171 119.914 0.075 0.000 2.547 59 V HA 0.502 4.622 4.120 -0.000 0.000 0.299 59 V C -0.057 175.855 176.094 -0.304 0.000 1.040 59 V CA -0.821 61.352 62.300 -0.210 0.000 0.913 59 V CB 1.830 33.429 31.823 -0.373 0.000 0.992 59 V HN 0.815 nan 8.190 nan 0.000 0.449 60 Q N 2.609 122.185 119.800 -0.373 0.000 2.325 60 Q HA 0.472 4.812 4.340 -0.000 0.000 0.262 60 Q C -1.967 173.829 176.000 -0.340 0.000 0.968 60 Q CA -0.556 55.103 55.803 -0.241 0.000 0.877 60 Q CB 1.287 29.959 28.738 -0.110 0.000 1.253 60 Q HN 0.705 nan 8.270 nan 0.000 0.448 61 Y N 3.188 123.506 120.300 0.030 0.000 2.341 61 Y HA 0.464 5.014 4.550 0.000 0.000 0.337 61 Y C -0.726 175.210 175.900 0.061 0.000 1.014 61 Y CA -0.725 57.398 58.100 0.038 0.000 1.111 61 Y CB 1.252 39.765 38.460 0.090 0.000 1.194 61 Y HN 0.512 nan 8.280 nan 0.000 0.462 62 L N 3.912 125.273 121.223 0.230 0.000 2.376 62 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 62 L C -1.028 175.951 176.870 0.181 0.000 0.987 62 L CA -0.525 54.415 54.840 0.167 0.000 0.828 62 L CB 1.605 43.734 42.059 0.118 0.000 1.249 62 L HN 0.583 nan 8.230 nan 0.000 0.409 63 N N 3.183 121.972 118.700 0.148 0.000 2.442 63 N HA 0.587 5.327 4.740 -0.000 0.000 0.274 63 N C -1.104 174.460 175.510 0.091 0.000 1.002 63 N CA -0.834 52.293 53.050 0.128 0.000 0.910 63 N CB 1.798 40.355 38.487 0.117 0.000 1.244 63 N HN 0.401 nan 8.380 nan 0.000 0.492 64 K N 2.626 123.076 120.400 0.082 0.000 2.687 64 K HA 0.403 4.723 4.320 -0.000 0.000 0.249 64 K C 0.396 177.027 176.600 0.053 0.000 0.994 64 K CA -0.264 56.060 56.287 0.061 0.000 0.913 64 K CB 0.645 33.180 32.500 0.058 0.000 1.202 64 K HN 0.660 nan 8.250 nan 0.000 0.460 65 G N 3.859 112.685 108.800 0.043 0.000 2.591 65 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.298 65 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.298 65 G C 0.302 175.224 174.900 0.037 0.000 1.195 65 G CA 0.560 45.681 45.100 0.035 0.000 0.989 65 G HN 0.713 nan 8.290 nan 0.000 0.551 66 D N 1.828 122.248 120.400 0.033 0.000 2.347 66 D HA 0.063 4.703 4.640 -0.000 0.000 0.215 66 D C 1.029 177.355 176.300 0.042 0.000 0.976 66 D CA 0.646 54.664 54.000 0.030 0.000 0.884 66 D CB -0.206 40.608 40.800 0.023 0.000 0.915 66 D HN 0.436 nan 8.370 nan 0.000 0.526 67 N N -0.319 118.415 118.700 0.056 0.000 2.456 67 N HA 0.305 5.045 4.740 -0.000 0.000 0.288 67 N C -0.883 174.693 175.510 0.109 0.000 1.059 67 N CA -0.160 52.937 53.050 0.077 0.000 0.946 67 N CB 1.643 40.174 38.487 0.074 0.000 1.150 67 N HN -0.241 nan 8.380 nan 0.000 0.479 68 S N 2.175 117.966 115.700 0.151 0.000 2.677 68 S HA 0.594 5.064 4.470 -0.000 0.000 0.283 68 S C -1.470 173.340 174.600 0.349 0.000 1.159 68 S CA -0.642 57.701 58.200 0.237 0.000 1.001 68 S CB 0.198 63.527 63.200 0.215 0.000 1.032 68 S HN 0.380 nan 8.310 nan 0.000 0.487 69 L N 2.818 124.240 121.223 0.332 0.000 2.350 69 L HA 0.982 5.322 4.340 -0.000 0.000 0.260 69 L C -0.466 176.479 176.870 0.125 0.000 1.015 69 L CA -1.180 53.824 54.840 0.273 0.000 0.821 69 L CB 2.175 44.333 42.059 0.165 0.000 1.370 69 L HN 0.717 nan 8.230 nan 0.000 0.416 70 A N 1.196 123.970 122.820 -0.076 0.000 2.385 70 A HA 0.685 5.005 4.320 -0.000 0.000 0.290 70 A C -1.044 176.379 177.584 -0.267 0.000 1.094 70 A CA -0.434 51.373 52.037 -0.384 0.000 0.729 70 A CB 1.482 19.979 19.000 -0.839 0.000 1.194 70 A HN 0.333 nan 8.150 nan 0.000 0.442 71 V N 3.356 123.097 119.914 -0.289 0.000 2.368 71 V HA 0.418 4.538 4.120 -0.000 0.000 0.266 71 V C -0.195 175.689 176.094 -0.349 0.000 1.045 71 V CA -0.229 61.959 62.300 -0.188 0.000 0.899 71 V CB 0.861 32.603 31.823 -0.134 0.000 1.006 71 V HN 0.609 nan 8.190 nan 0.000 0.470 72 V N 7.658 127.372 119.914 -0.333 0.000 2.588 72 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 72 V C -2.384 173.441 176.094 -0.447 0.000 1.042 72 V CA -1.873 60.070 62.300 -0.594 0.000 0.877 72 V CB 2.596 33.713 31.823 -1.176 0.000 0.996 72 V HN 0.685 nan 8.190 nan 0.000 0.425 73 P HA 0.128 nan 4.420 nan 0.000 0.274 73 P C 0.778 177.675 177.300 -0.673 0.000 1.504 73 P CA -0.069 62.761 63.100 -0.450 0.000 1.011 73 P CB 1.326 32.827 31.700 -0.331 0.000 1.366 74 V N 1.548 121.133 119.914 -0.548 0.000 3.383 74 V HA 0.011 4.131 4.120 -0.000 0.000 0.272 74 V C 0.716 176.533 176.094 -0.463 0.000 1.181 74 V CA 1.272 63.174 62.300 -0.664 0.000 1.171 74 V CB -1.534 29.758 31.823 -0.885 0.000 0.800 74 V HN 0.673 nan 8.190 nan 0.000 0.515 75 S N -0.833 114.662 115.700 -0.340 0.000 2.669 75 S HA 0.187 4.657 4.470 -0.000 0.000 0.266 75 S C 0.344 174.857 174.600 -0.146 0.000 1.149 75 S CA -0.037 58.047 58.200 -0.194 0.000 0.842 75 S CB 0.788 63.928 63.200 -0.099 0.000 1.160 75 S HN 0.356 nan 8.310 nan 0.000 0.487 76 D N 1.282 121.634 120.400 -0.080 0.000 2.178 76 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 76 D C 0.649 176.916 176.300 -0.054 0.000 0.980 76 D CA 1.884 55.852 54.000 -0.053 0.000 0.842 76 D CB -0.811 39.973 40.800 -0.026 0.000 0.948 76 D HN 0.616 nan 8.370 nan 0.000 0.472 77 N N -1.006 117.663 118.700 -0.052 0.000 2.177 77 N HA 0.120 4.860 4.740 -0.000 0.000 0.218 77 N C -0.637 174.840 175.510 -0.054 0.000 1.182 77 N CA -0.367 52.655 53.050 -0.046 0.000 0.882 77 N CB 1.244 39.714 38.487 -0.029 0.000 1.052 77 N HN -0.039 nan 8.380 nan 0.000 0.519 78 S N -0.046 115.609 115.700 -0.076 0.000 2.672 78 S HA 0.546 5.016 4.470 -0.000 0.000 0.291 78 S C -1.363 173.162 174.600 -0.125 0.000 1.145 78 S CA -0.354 57.798 58.200 -0.079 0.000 1.013 78 S CB 0.718 63.890 63.200 -0.047 0.000 1.017 78 S HN 0.107 nan 8.310 nan 0.000 0.487 79 T N 5.864 120.351 114.554 -0.112 0.000 2.812 79 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 79 T C -0.774 173.870 174.700 -0.093 0.000 0.990 79 T CA -0.436 61.586 62.100 -0.130 0.000 0.960 79 T CB 0.673 69.467 68.868 -0.123 0.000 0.948 79 T HN 0.524 nan 8.240 nan 0.000 0.438 80 L N 2.541 123.728 121.223 -0.060 0.000 2.342 80 L HA 0.668 5.008 4.340 -0.000 0.000 0.271 80 L C -0.331 176.556 176.870 0.028 0.000 1.008 80 L CA -1.385 53.409 54.840 -0.077 0.000 0.818 80 L CB 1.952 43.855 42.059 -0.259 0.000 1.296 80 L HN 0.296 nan 8.230 nan 0.000 0.427 81 V N 2.535 122.427 119.914 -0.036 0.000 2.353 81 V HA 0.253 4.373 4.120 -0.000 0.000 0.264 81 V C -0.238 175.892 176.094 0.060 0.000 1.049 81 V CA -0.168 62.159 62.300 0.045 0.000 0.896 81 V CB 0.306 32.134 31.823 0.008 0.000 1.025 81 V HN 0.319 nan 8.190 nan 0.000 0.475 82 F N 2.685 122.617 119.950 -0.032 0.000 2.379 82 F HA 0.520 5.047 4.527 -0.000 0.000 0.332 82 F C 0.790 176.683 175.800 0.155 0.000 1.096 82 F CA -0.170 57.872 58.000 0.071 0.000 1.105 82 F CB 1.704 40.767 39.000 0.105 0.000 1.189 82 F HN 0.394 nan 8.300 nan 0.000 0.515 83 S N 1.967 117.885 115.700 0.362 0.000 2.472 83 S HA 0.321 4.791 4.470 -0.000 0.000 0.303 83 S C -0.545 174.260 174.600 0.341 0.000 1.099 83 S CA -0.815 57.566 58.200 0.301 0.000 1.077 83 S CB 0.525 63.816 63.200 0.151 0.000 1.031 83 S HN 0.662 nan 8.310 nan 0.000 0.487 84 N N 2.766 121.654 118.700 0.314 0.000 2.454 84 N HA 0.260 5.000 4.740 -0.000 0.000 0.260 84 N C -0.380 175.096 175.510 -0.057 0.000 1.218 84 N CA 0.019 53.062 53.050 -0.011 0.000 0.904 84 N CB 0.586 39.010 38.487 -0.104 0.000 1.065 84 N HN 0.467 nan 8.380 nan 0.000 0.462 85 V N 1.850 121.671 119.914 -0.155 0.000 2.960 85 V HA 0.528 4.648 4.120 -0.000 0.000 0.315 85 V C 0.459 176.431 176.094 -0.204 0.000 1.087 85 V CA -1.311 60.907 62.300 -0.137 0.000 0.982 85 V CB 1.275 33.028 31.823 -0.117 0.000 1.039 85 V HN 0.702 nan 8.190 nan 0.000 0.437 86 I N 3.343 123.824 120.570 -0.147 0.000 2.775 86 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 86 I C 0.520 176.529 176.117 -0.180 0.000 1.203 86 I CA 1.335 62.554 61.300 -0.135 0.000 1.433 86 I CB 0.777 38.729 38.000 -0.080 0.000 1.354 86 I HN 1.234 nan 8.210 nan 0.000 0.579 87 S N 4.960 120.580 115.700 -0.135 0.000 2.615 87 S HA 0.648 5.118 4.470 -0.000 0.000 0.269 87 S C 0.075 174.694 174.600 0.032 0.000 1.161 87 S CA -0.277 57.874 58.200 -0.081 0.000 0.817 87 S CB 1.317 64.406 63.200 -0.185 0.000 1.131 87 S HN 0.728 nan 8.310 nan 0.000 0.467 88 A N 1.066 123.958 122.820 0.120 0.000 1.935 88 A HA 0.539 4.859 4.320 -0.000 0.000 0.214 88 A C 1.129 178.779 177.584 0.111 0.000 1.178 88 A CA 1.161 53.256 52.037 0.096 0.000 0.640 88 A CB -0.864 18.193 19.000 0.094 0.000 0.825 88 A HN 1.818 nan 8.150 nan 0.000 0.447 89 S N -2.962 112.858 115.700 0.199 0.000 2.595 89 S HA 0.647 5.117 4.470 -0.000 0.000 0.281 89 S C 0.226 175.017 174.600 0.319 0.000 1.117 89 S CA 0.046 58.349 58.200 0.171 0.000 0.873 89 S CB 1.165 64.416 63.200 0.085 0.000 1.108 89 S HN 2.143 nan 8.310 nan 0.000 0.477 90 G N 0.486 109.408 108.800 0.204 0.000 2.750 90 G HA2 0.379 4.339 3.960 -0.000 0.000 0.228 90 G HA3 0.379 4.339 3.960 -0.000 0.000 0.228 90 G C -0.063 174.973 174.900 0.226 0.000 1.367 90 G CA -0.256 44.998 45.100 0.257 0.000 0.871 90 G HN 2.086 nan 8.290 nan 0.000 0.560 91 A N 0.029 122.962 122.820 0.188 0.000 2.277 91 A HA 0.711 5.031 4.320 -0.000 0.000 0.318 91 A C 0.207 177.620 177.584 -0.286 0.000 1.339 91 A CA 0.278 52.243 52.037 -0.119 0.000 0.875 91 A CB 0.826 19.777 19.000 -0.081 0.000 1.158 91 A HN 0.889 nan 8.150 nan 0.000 0.514 92 K N 2.727 122.739 120.400 -0.647 0.000 2.211 92 K HA 0.574 4.894 4.320 -0.000 0.000 0.275 92 K C -1.638 174.635 176.600 -0.545 0.000 1.024 92 K CA -0.206 55.570 56.287 -0.852 0.000 0.887 92 K CB 0.581 32.222 32.500 -1.433 0.000 1.084 92 K HN 0.649 nan 8.250 nan 0.000 0.463 93 Y N 1.052 121.365 120.300 0.022 0.000 2.499 93 Y HA 0.603 5.153 4.550 0.000 0.000 0.347 93 Y C -0.138 175.996 175.900 0.389 0.000 0.987 93 Y CA -1.012 57.226 58.100 0.231 0.000 1.044 93 Y CB 2.386 41.068 38.460 0.371 0.000 1.245 93 Y HN 0.615 nan 8.280 nan 0.000 0.461 94 A N 1.495 124.626 122.820 0.518 0.000 2.401 94 A HA 0.998 5.318 4.320 -0.000 0.000 0.310 94 A C -1.327 176.304 177.584 0.078 0.000 1.075 94 A CA -0.359 51.889 52.037 0.352 0.000 0.746 94 A CB 1.391 20.472 19.000 0.134 0.000 1.277 94 A HN 1.239 nan 8.150 nan 0.000 0.425 95 A N 0.645 123.334 122.820 -0.218 0.000 2.573 95 A HA 0.727 5.047 4.320 -0.000 0.000 0.299 95 A C 0.605 178.003 177.584 -0.310 0.000 1.060 95 A CA 0.440 52.162 52.037 -0.524 0.000 0.736 95 A CB 0.086 18.262 19.000 -1.373 0.000 1.280 95 A HN 2.849 nan 8.150 nan 0.000 0.401 96 G N 1.874 110.563 108.800 -0.185 0.000 2.651 96 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.315 96 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.315 96 G C 0.474 175.320 174.900 -0.089 0.000 1.258 96 G CA 1.615 46.654 45.100 -0.101 0.000 1.002 96 G HN 2.081 nan 8.290 nan 0.000 0.551 97 Q N -0.168 119.538 119.800 -0.156 0.000 2.220 97 Q HA 0.574 4.914 4.340 -0.000 0.000 0.205 97 Q C -0.076 175.776 176.000 -0.246 0.000 0.865 97 Q CA 0.163 55.831 55.803 -0.226 0.000 0.960 97 Q CB 0.192 28.744 28.738 -0.310 0.000 1.097 97 Q HN 0.604 nan 8.270 nan 0.000 0.493 98 Y N 0.044 120.397 120.300 0.088 0.000 2.496 98 Y HA 0.578 5.128 4.550 -0.000 0.000 0.331 98 Y C -0.081 176.059 175.900 0.401 0.000 1.140 98 Y CA -1.638 56.623 58.100 0.268 0.000 1.166 98 Y CB 1.350 40.034 38.460 0.373 0.000 1.249 98 Y HN -0.010 nan 8.280 nan 0.000 0.479 99 I N 1.651 122.660 120.570 0.733 0.000 2.499 99 I HA 0.087 4.257 4.170 -0.000 0.000 0.288 99 I C -1.228 175.370 176.117 0.801 0.000 1.048 99 I CA -1.101 60.598 61.300 0.666 0.000 1.062 99 I CB 1.738 39.990 38.000 0.421 0.000 1.238 99 I HN 0.732 nan 8.210 nan 0.000 0.426 100 W N 7.965 129.513 121.300 0.413 0.000 2.296 100 W HA 0.279 4.939 4.660 0.000 0.000 0.316 100 W C -1.773 175.000 176.519 0.423 0.000 1.022 100 W CA -0.605 56.842 57.345 0.169 0.000 1.324 100 W CB 1.405 30.585 29.460 -0.466 0.000 1.227 100 W HN 0.538 nan 8.180 nan 0.000 0.409 101 W N 7.361 128.597 121.300 -0.107 0.000 2.362 101 W HA 0.300 4.960 4.660 -0.000 0.000 0.316 101 W C -0.452 175.880 176.519 -0.312 0.000 1.024 101 W CA -0.780 56.524 57.345 -0.069 0.000 1.270 101 W CB 1.480 31.028 29.460 0.147 0.000 1.273 101 W HN 0.351 nan 8.180 nan 0.000 0.424 102 T N 2.061 116.726 114.554 0.185 0.000 2.929 102 T HA 0.669 5.019 4.350 -0.000 0.000 0.284 102 T C -0.822 173.933 174.700 0.092 0.000 1.014 102 T CA -0.704 61.404 62.100 0.013 0.000 1.051 102 T CB 2.483 71.392 68.868 0.070 0.000 1.028 102 T HN 0.265 nan 8.240 nan 0.000 0.485 103 K N 1.272 121.672 120.400 -0.001 0.000 2.716 103 K HA 0.555 4.875 4.320 -0.000 0.000 0.249 103 K C 0.543 177.137 176.600 -0.010 0.000 1.004 103 K CA 0.577 56.855 56.287 -0.015 0.000 0.968 103 K CB 0.624 33.068 32.500 -0.093 0.000 1.214 103 K HN 1.292 nan 8.250 nan 0.000 0.476 104 G N 3.535 112.338 108.800 0.005 0.000 2.574 104 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.286 104 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.286 104 G C 0.608 175.519 174.900 0.018 0.000 1.212 104 G CA 0.549 45.650 45.100 0.001 0.000 0.979 104 G HN 0.775 nan 8.290 nan 0.000 0.557 105 E N 1.074 121.279 120.200 0.008 0.000 2.511 105 E HA 0.185 4.535 4.350 -0.000 0.000 0.196 105 E C 0.772 177.410 176.600 0.064 0.000 1.066 105 E CA 1.070 57.476 56.400 0.011 0.000 0.871 105 E CB -0.011 29.674 29.700 -0.024 0.000 0.863 105 E HN 0.677 nan 8.360 nan 0.000 0.520 106 E N 0.383 120.613 120.200 0.050 0.000 2.250 106 E HA 0.646 4.996 4.350 -0.000 0.000 0.265 106 E C -0.876 175.723 176.600 -0.001 0.000 1.033 106 E CA -0.629 55.793 56.400 0.038 0.000 0.888 106 E CB 1.831 31.514 29.700 -0.028 0.000 1.151 106 E HN 0.274 nan 8.360 nan 0.000 0.412 107 A N 0.951 123.707 122.820 -0.105 0.000 2.612 107 A HA 0.685 5.005 4.320 -0.000 0.000 0.293 107 A C -1.192 176.133 177.584 -0.431 0.000 1.075 107 A CA -0.669 51.112 52.037 -0.427 0.000 0.680 107 A CB 2.125 20.606 19.000 -0.864 0.000 1.279 107 A HN 0.434 nan 8.150 nan 0.000 0.411 108 T N 1.048 115.271 114.554 -0.552 0.000 2.971 108 T HA 0.536 4.886 4.350 -0.000 0.000 0.304 108 T C -1.389 173.085 174.700 -0.376 0.000 1.038 108 T CA -0.259 61.580 62.100 -0.434 0.000 1.007 108 T CB 1.270 69.851 68.868 -0.478 0.000 1.055 108 T HN 0.912 nan 8.240 nan 0.000 0.451 109 L N 4.057 125.186 121.223 -0.157 0.000 2.296 109 L HA 0.663 5.003 4.340 -0.000 0.000 0.286 109 L C -1.700 175.190 176.870 0.034 0.000 1.023 109 L CA -0.465 54.495 54.840 0.200 0.000 0.812 109 L CB 0.403 42.688 42.059 0.376 0.000 1.223 109 L HN 0.630 nan 8.230 nan 0.000 0.421 110 Y N 3.788 124.314 120.300 0.376 0.000 2.409 110 Y HA 0.843 5.393 4.550 -0.000 0.000 0.339 110 Y C 0.807 176.915 175.900 0.347 0.000 1.033 110 Y CA -0.307 57.974 58.100 0.301 0.000 1.094 110 Y CB 2.139 40.748 38.460 0.249 0.000 1.210 110 Y HN 0.878 nan 8.280 nan 0.000 0.456 111 G N 2.056 111.064 108.800 0.347 0.000 2.484 111 G HA2 0.047 4.007 3.960 -0.000 0.000 0.685 111 G HA3 0.047 4.007 3.960 -0.000 0.000 0.685 111 G C -1.905 173.011 174.900 0.028 0.000 1.294 111 G CA -1.064 44.071 45.100 0.058 0.000 0.879 111 G HN 0.475 nan 8.290 nan 0.000 0.646 122 V N 1.556 121.414 119.914 -0.095 0.000 2.488 122 V HA 0.528 4.648 4.120 -0.000 0.000 0.277 122 V C 0.939 176.999 176.094 -0.057 0.000 1.046 122 V CA 0.184 62.471 62.300 -0.021 0.000 0.986 122 V CB 0.717 32.579 31.823 0.065 0.000 0.989 122 V HN 1.216 nan 8.190 nan 0.000 0.475 123 A N 5.336 128.135 122.820 -0.037 0.000 2.309 123 A HA 0.581 4.901 4.320 -0.000 0.000 0.290 123 A C -0.073 177.519 177.584 0.015 0.000 1.206 123 A CA -0.272 51.738 52.037 -0.045 0.000 0.850 123 A CB 0.060 19.035 19.000 -0.041 0.000 1.118 123 A HN 0.895 nan 8.150 nan 0.000 0.523 124 c N 1.932 120.545 118.600 0.021 0.000 2.779 124 c HA 0.897 5.467 4.570 -0.000 0.000 0.314 124 c C -0.088 174.093 174.090 0.152 0.000 1.231 124 c CA -0.827 55.569 56.329 0.112 0.000 1.652 124 c CB 1.788 44.424 42.510 0.209 0.000 2.198 124 c HN 0.978 nan 8.230 nan 0.000 0.483 125 K N 0.112 120.640 120.400 0.213 0.000 2.536 125 K HA 0.558 4.878 4.320 -0.000 0.000 0.269 125 K C -1.230 175.407 176.600 0.062 0.000 0.965 125 K CA -0.541 55.842 56.287 0.160 0.000 0.860 125 K CB 1.353 33.880 32.500 0.045 0.000 1.423 125 K HN 0.669 nan 8.250 nan 0.000 0.438 126 E N 1.994 122.105 120.200 -0.148 0.000 2.413 126 E HA 0.108 4.458 4.350 -0.000 0.000 0.263 126 E C -0.529 175.940 176.600 -0.218 0.000 1.015 126 E CA 0.087 56.248 56.400 -0.397 0.000 0.916 126 E CB 0.410 29.901 29.700 -0.348 0.000 0.947 126 E HN 0.416 nan 8.360 nan 0.000 0.440 127 R N 0.000 120.359 120.500 -0.234 0.000 2.786 127 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 127 R CA 0.000 56.017 56.100 -0.138 0.000 0.921 127 R CB 0.000 30.245 30.300 -0.091 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535