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 1vsp_1_U DATA FIRST_RESID 10 DATA SEQUENCE TKNGRDSQAK RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL DATA SEQUENCE FALVDGVVEF QDRGRLGRYV HVRPLA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.000 10 T C 0.000 174.700 174.700 -0.000 0.000 0.000 10 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 10 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 11 K N 0.370 120.770 120.400 -0.000 0.000 6.128 11 K HA -0.031 4.289 4.320 -0.000 0.000 0.646 11 K C -1.384 175.216 176.600 -0.000 0.000 2.516 11 K CA -0.128 56.159 56.287 -0.000 0.000 1.948 11 K CB -0.902 31.598 32.500 -0.000 0.000 2.706 11 K HN 0.845 nan 8.250 nan 0.000 0.158 12 N N 0.264 118.964 118.700 -0.000 0.000 2.577 12 N HA 0.488 5.228 4.740 -0.000 0.000 0.285 12 N C 0.750 176.260 175.510 -0.000 0.000 1.309 12 N CA -0.202 52.848 53.050 -0.000 0.000 0.798 12 N CB 1.171 39.658 38.487 0.000 0.000 1.463 12 N HN 0.603 nan 8.380 nan 0.000 0.518 13 G N 0.032 108.832 108.800 -0.000 0.000 2.611 13 G HA2 0.110 4.070 3.960 -0.000 0.000 0.147 13 G HA3 0.110 4.070 3.960 -0.000 0.000 0.147 13 G C -0.622 174.279 174.900 0.001 0.000 1.798 13 G CA 0.483 45.583 45.100 -0.000 0.000 0.973 13 G HN 0.513 nan 8.290 nan 0.000 0.416 14 R N -0.296 120.205 120.500 0.002 0.000 6.854 14 R HA -0.016 4.324 4.340 -0.000 0.000 0.282 14 R C -2.189 174.113 176.300 0.004 0.000 0.800 14 R CA -0.445 55.657 56.100 0.003 0.000 1.703 14 R CB -1.283 29.019 30.300 0.002 0.000 1.414 14 R HN 0.757 nan 8.270 nan 0.000 0.834 15 D N 0.222 120.625 120.400 0.005 0.000 2.523 15 D HA 0.794 5.434 4.640 -0.000 0.000 0.236 15 D C -0.848 175.457 176.300 0.009 0.000 1.094 15 D CA -0.115 53.889 54.000 0.007 0.000 0.942 15 D CB 2.203 43.007 40.800 0.007 0.000 1.447 15 D HN 0.318 nan 8.370 nan 0.000 0.479 16 S N 0.424 116.131 115.700 0.011 0.000 2.755 16 S HA 0.550 5.020 4.470 -0.000 0.000 0.286 16 S C -1.589 173.020 174.600 0.015 0.000 1.207 16 S CA 0.032 58.239 58.200 0.012 0.000 0.892 16 S CB 0.826 64.031 63.200 0.008 0.000 1.240 16 S HN 0.456 nan 8.310 nan 0.000 0.525 17 Q N 0.032 119.840 119.800 0.013 0.000 2.297 17 Q HA 0.190 4.530 4.340 -0.000 0.000 0.217 17 Q C -0.552 175.456 176.000 0.014 0.000 0.664 17 Q CA 1.611 57.422 55.803 0.013 0.000 1.461 17 Q CB -1.660 27.091 28.738 0.021 0.000 0.873 17 Q HN 2.261 nan 8.270 nan 0.000 1.040 18 A N 0.712 123.539 122.820 0.012 0.000 4.223 18 A HA 0.195 4.515 4.320 -0.000 0.000 0.204 18 A C 0.329 177.921 177.584 0.014 0.000 1.197 18 A CA 0.788 52.832 52.037 0.012 0.000 0.863 18 A CB -1.926 17.082 19.000 0.014 0.000 0.929 18 A HN 0.693 nan 8.150 nan 0.000 0.505 19 K N -1.706 118.701 120.400 0.013 0.000 3.239 19 K HA -0.055 4.265 4.320 -0.000 0.000 0.269 19 K C -0.106 176.504 176.600 0.016 0.000 1.193 19 K CA 0.839 57.133 56.287 0.013 0.000 0.803 19 K CB -1.260 31.248 32.500 0.013 0.000 1.320 19 K HN 1.808 nan 8.250 nan 0.000 0.509 20 R N -1.532 118.978 120.500 0.017 0.000 1.234 20 R HA -0.144 4.196 4.340 -0.000 0.000 0.419 20 R C 0.410 176.726 176.300 0.028 0.000 1.334 20 R CA 0.715 56.827 56.100 0.020 0.000 1.106 20 R CB -1.453 28.858 30.300 0.017 0.000 3.296 20 R HN 0.268 nan 8.270 nan 0.000 0.499 21 L N 0.414 121.657 121.223 0.033 0.000 6.032 21 L HA -0.218 4.122 4.340 -0.000 0.000 0.053 21 L C 1.186 178.086 176.870 0.050 0.000 2.286 21 L CA 2.589 57.457 54.840 0.046 0.000 1.682 21 L CB -1.443 40.646 42.059 0.050 0.000 2.737 21 L HN 1.638 nan 8.230 nan 0.000 0.986 22 G N -2.727 106.109 108.800 0.059 0.000 2.565 22 G HA2 0.167 4.127 3.960 -0.000 0.000 0.229 22 G HA3 0.167 4.127 3.960 -0.000 0.000 0.229 22 G C -0.634 174.314 174.900 0.080 0.000 1.242 22 G CA -0.528 44.609 45.100 0.062 0.000 1.055 22 G HN 0.727 nan 8.290 nan 0.000 0.604 23 V N 2.510 122.481 119.914 0.094 0.000 2.278 23 V HA 0.122 4.242 4.120 -0.000 0.000 0.235 23 V C 1.407 177.576 176.094 0.126 0.000 1.281 23 V CA 1.272 63.645 62.300 0.122 0.000 1.351 23 V CB -0.923 30.992 31.823 0.153 0.000 1.411 23 V HN 0.788 nan 8.190 nan 0.000 0.491 24 K N 3.364 123.830 120.400 0.110 0.000 2.720 24 K HA 0.602 4.922 4.320 -0.000 0.000 0.281 24 K C -0.196 176.490 176.600 0.143 0.000 1.019 24 K CA -1.013 55.340 56.287 0.110 0.000 1.088 24 K CB 0.677 33.228 32.500 0.084 0.000 1.449 24 K HN 0.093 nan 8.250 nan 0.000 0.542 25 R N 0.423 121.007 120.500 0.140 0.000 2.127 25 R HA -0.196 4.144 4.340 -0.000 0.000 0.352 25 R C -0.575 175.864 176.300 0.232 0.000 1.151 25 R CA 0.613 56.812 56.100 0.165 0.000 0.994 25 R CB -2.498 27.863 30.300 0.102 0.000 2.901 25 R HN 0.833 nan 8.270 nan 0.000 0.493 26 Y N 1.017 121.372 120.300 0.091 0.000 2.641 26 Y HA 0.029 4.579 4.550 -0.000 0.000 0.351 26 Y C 1.034 176.993 175.900 0.099 0.000 1.269 26 Y CA 0.077 58.195 58.100 0.030 0.000 1.485 26 Y CB 0.462 38.920 38.460 -0.004 0.000 1.364 26 Y HN 0.641 nan 8.280 nan 0.000 0.651 27 E N 2.584 122.510 120.200 -0.456 0.000 3.601 27 E HA -0.079 4.271 4.350 -0.000 0.000 0.255 27 E C 0.933 177.216 176.600 -0.527 0.000 0.855 27 E CA 1.113 57.228 56.400 -0.474 0.000 0.956 27 E CB -0.936 28.629 29.700 -0.224 0.000 0.892 27 E HN 1.183 nan 8.360 nan 0.000 0.575 28 G N 3.931 112.805 108.800 0.123 0.000 2.410 28 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.286 28 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.286 28 G C 0.174 174.923 174.900 -0.251 0.000 0.884 28 G CA 1.016 46.068 45.100 -0.081 0.000 1.130 28 G HN 0.765 nan 8.290 nan 0.000 0.492 29 Q N -1.250 118.358 119.800 -0.321 0.000 2.162 29 Q HA 0.630 4.970 4.340 -0.000 0.000 0.197 29 Q C 1.010 176.989 176.000 -0.036 0.000 1.013 29 Q CA -0.710 54.984 55.803 -0.182 0.000 1.040 29 Q CB 1.298 30.018 28.738 -0.030 0.000 1.114 29 Q HN 0.400 nan 8.270 nan 0.000 0.547 30 V N 0.917 120.857 119.914 0.044 0.000 3.178 30 V HA 0.245 4.365 4.120 -0.000 0.000 0.306 30 V C -0.712 175.397 176.094 0.024 0.000 1.107 30 V CA 0.648 62.970 62.300 0.036 0.000 1.195 30 V CB 0.976 32.834 31.823 0.059 0.000 0.993 30 V HN 0.598 nan 8.190 nan 0.000 0.493 31 V N 3.711 123.634 119.914 0.016 0.000 2.775 31 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 31 V C -0.795 175.315 176.094 0.027 0.000 1.226 31 V CA -0.985 61.326 62.300 0.018 0.000 0.934 31 V CB 1.398 33.209 31.823 -0.021 0.000 1.056 31 V HN 1.011 nan 8.190 nan 0.000 0.436 32 R N 3.595 124.125 120.500 0.050 0.000 2.532 32 R HA 0.786 5.126 4.340 -0.000 0.000 0.297 32 R C 0.812 177.161 176.300 0.081 0.000 0.984 32 R CA 0.547 56.677 56.100 0.051 0.000 0.884 32 R CB 1.768 32.090 30.300 0.038 0.000 1.182 32 R HN 2.337 nan 8.270 nan 0.000 0.442 33 A N 2.965 125.839 122.820 0.090 0.000 1.315 33 A HA -0.264 4.056 4.320 -0.000 0.000 0.333 33 A C 0.870 178.600 177.584 0.245 0.000 1.730 33 A CA 1.379 53.487 52.037 0.119 0.000 1.091 33 A CB -2.065 16.973 19.000 0.063 0.000 1.471 33 A HN 1.013 nan 8.150 nan 0.000 0.722 34 G N -0.424 108.468 108.800 0.154 0.000 5.084 34 G HA2 0.464 4.424 3.960 -0.000 0.000 0.241 34 G HA3 0.464 4.424 3.960 -0.000 0.000 0.241 34 G C -0.371 174.514 174.900 -0.025 0.000 0.918 34 G CA 0.499 45.599 45.100 -0.001 0.000 0.754 34 G HN 0.676 nan 8.290 nan 0.000 0.478 35 N N 1.420 120.202 118.700 0.136 0.000 2.549 35 N HA 0.214 4.954 4.740 -0.000 0.000 0.267 35 N C -0.119 175.477 175.510 0.143 0.000 1.182 35 N CA -0.591 52.512 53.050 0.089 0.000 1.019 35 N CB 1.025 39.557 38.487 0.077 0.000 1.380 35 N HN 0.115 nan 8.380 nan 0.000 0.505 36 I N 2.411 123.036 120.570 0.091 0.000 2.948 36 I HA -0.217 3.953 4.170 -0.000 0.000 0.303 36 I C 0.933 177.118 176.117 0.114 0.000 1.224 36 I CA 0.625 62.010 61.300 0.143 0.000 1.442 36 I CB 0.328 38.356 38.000 0.047 0.000 1.328 36 I HN 0.462 nan 8.210 nan 0.000 0.578 37 L N 4.731 126.021 121.223 0.111 0.000 3.660 37 L HA 0.469 4.809 4.340 -0.000 0.000 0.198 37 L C 0.234 177.136 176.870 0.054 0.000 1.268 37 L CA -0.224 54.649 54.840 0.055 0.000 1.618 37 L CB -0.494 41.556 42.059 -0.015 0.000 1.863 37 L HN 0.083 nan 8.230 nan 0.000 0.860 38 V N 2.814 122.732 119.914 0.008 0.000 2.324 38 V HA 0.206 4.326 4.120 -0.000 0.000 0.244 38 V C 0.210 176.364 176.094 0.099 0.000 1.144 38 V CA 0.134 62.461 62.300 0.045 0.000 1.158 38 V CB -1.004 30.809 31.823 -0.016 0.000 1.254 38 V HN 0.439 nan 8.190 nan 0.000 0.492 39 R N 4.576 125.142 120.500 0.110 0.000 2.248 39 R HA 0.448 4.788 4.340 -0.000 0.000 0.337 39 R C -0.218 176.165 176.300 0.139 0.000 1.106 39 R CA 0.355 56.528 56.100 0.120 0.000 0.959 39 R CB 0.165 30.517 30.300 0.087 0.000 1.075 39 R HN 0.833 nan 8.270 nan 0.000 0.480 40 Q N 2.505 122.426 119.800 0.202 0.000 2.694 40 Q HA 0.352 4.692 4.340 -0.000 0.000 0.353 40 Q C -1.150 174.980 176.000 0.217 0.000 0.704 40 Q CA -0.771 55.142 55.803 0.184 0.000 0.917 40 Q CB 1.094 29.945 28.738 0.187 0.000 1.208 40 Q HN 0.545 nan 8.270 nan 0.000 0.503 41 R N -1.983 118.445 120.500 -0.120 0.000 3.352 41 R HA 0.482 4.822 4.340 -0.000 0.000 0.117 41 R C 0.536 176.082 176.300 -1.257 0.000 0.626 41 R CA 0.688 56.361 56.100 -0.711 0.000 0.413 41 R CB -0.206 29.926 30.300 -0.279 0.000 0.924 41 R HN 0.890 nan 8.270 nan 0.000 0.330 42 G N -0.027 108.339 108.800 -0.723 0.000 3.729 42 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.327 42 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.327 42 G C -0.449 174.137 174.900 -0.525 0.000 1.293 42 G CA 0.871 45.678 45.100 -0.488 0.000 1.011 42 G HN 0.847 nan 8.290 nan 0.000 0.673 43 T N -0.634 113.653 114.554 -0.446 0.000 4.092 43 T HA 0.514 4.864 4.350 -0.000 0.000 0.406 43 T C -0.157 174.627 174.700 0.140 0.000 0.966 43 T CA 0.335 62.420 62.100 -0.024 0.000 1.018 43 T CB 1.453 70.323 68.868 0.004 0.000 1.258 43 T HN 0.887 nan 8.240 nan 0.000 0.438 44 R N 1.047 121.799 120.500 0.420 0.000 2.905 44 R HA 0.757 5.097 4.340 -0.000 0.000 0.095 44 R C -0.378 175.930 176.300 0.014 0.000 0.614 44 R CA -0.779 55.422 56.100 0.168 0.000 0.416 44 R CB 0.350 30.814 30.300 0.273 0.000 0.410 44 R HN 0.317 nan 8.270 nan 0.000 0.325 45 F N 1.731 121.642 119.950 -0.065 0.000 2.724 45 F HA -0.012 4.515 4.527 -0.000 0.000 0.313 45 F C 0.355 175.950 175.800 -0.342 0.000 1.177 45 F CA 1.047 58.909 58.000 -0.230 0.000 1.352 45 F CB 0.192 39.050 39.000 -0.237 0.000 1.074 45 F HN 0.189 nan 8.300 nan 0.000 0.629 46 K N 0.913 121.164 120.400 -0.248 0.000 2.435 46 K HA 0.393 4.713 4.320 -0.000 0.000 0.251 46 K C -2.748 173.718 176.600 -0.223 0.000 0.954 46 K CA -1.798 54.284 56.287 -0.342 0.000 0.820 46 K CB 1.302 33.420 32.500 -0.637 0.000 1.292 46 K HN 0.107 nan 8.250 nan 0.000 0.436 47 P HA 0.132 nan 4.420 nan 0.000 0.275 47 P C -0.324 176.949 177.300 -0.044 0.000 1.276 47 P CA -0.215 62.810 63.100 -0.126 0.000 0.782 47 P CB 0.838 32.465 31.700 -0.122 0.000 0.851 48 G N 3.640 112.415 108.800 -0.041 0.000 2.537 48 G HA2 0.345 4.305 3.960 -0.000 0.000 0.297 48 G HA3 0.345 4.305 3.960 -0.000 0.000 0.297 48 G C -0.465 174.463 174.900 0.046 0.000 1.310 48 G CA -0.699 44.455 45.100 0.089 0.000 1.027 48 G HN 0.264 nan 8.290 nan 0.000 0.505 49 K N 0.829 121.281 120.400 0.086 0.000 2.436 49 K HA 0.132 4.452 4.320 -0.000 0.000 0.275 49 K C 0.879 177.469 176.600 -0.016 0.000 0.999 49 K CA 0.396 56.696 56.287 0.022 0.000 0.980 49 K CB 0.318 32.833 32.500 0.025 0.000 0.919 49 K HN 0.541 nan 8.250 nan 0.000 0.484 50 N N -1.323 117.351 118.700 -0.043 0.000 2.885 50 N HA -0.221 4.519 4.740 -0.000 0.000 0.215 50 N C -0.362 175.077 175.510 -0.118 0.000 0.893 50 N CA 1.140 54.150 53.050 -0.067 0.000 1.147 50 N CB -1.222 37.236 38.487 -0.047 0.000 0.967 50 N HN 0.291 nan 8.380 nan 0.000 0.601 51 V N 1.749 121.584 119.914 -0.132 0.000 2.529 51 V HA 0.425 4.545 4.120 -0.000 0.000 0.292 51 V C 1.306 177.249 176.094 -0.252 0.000 1.028 51 V CA 0.646 62.825 62.300 -0.202 0.000 1.074 51 V CB 0.954 32.656 31.823 -0.202 0.000 0.958 51 V HN 0.365 nan 8.190 nan 0.000 0.481 52 G N 5.324 113.910 108.800 -0.357 0.000 2.388 52 G HA2 0.593 4.553 3.960 -0.000 0.000 0.330 52 G HA3 0.593 4.553 3.960 -0.000 0.000 0.330 52 G C -0.546 174.050 174.900 -0.505 0.000 1.142 52 G CA -0.583 44.216 45.100 -0.501 0.000 0.908 52 G HN 0.475 nan 8.290 nan 0.000 0.473 53 M N 0.635 119.982 119.600 -0.422 0.000 2.792 53 M HA 0.777 5.257 4.480 -0.000 0.000 0.294 53 M C 0.092 176.232 176.300 -0.267 0.000 1.215 53 M CA -0.655 54.441 55.300 -0.340 0.000 0.883 53 M CB 1.980 34.416 32.600 -0.273 0.000 1.620 53 M HN 0.746 nan 8.290 nan 0.000 0.511 54 G N 1.931 110.649 108.800 -0.137 0.000 2.455 54 G HA2 0.340 4.300 3.960 -0.000 0.000 0.298 54 G HA3 0.340 4.300 3.960 -0.000 0.000 0.298 54 G C -0.862 174.054 174.900 0.027 0.000 1.349 54 G CA -0.902 44.218 45.100 0.034 0.000 1.220 54 G HN 0.931 nan 8.290 nan 0.000 0.598 55 R N 2.038 122.559 120.500 0.034 0.000 2.715 55 R HA 0.016 4.356 4.340 -0.000 0.000 0.266 55 R C -0.428 175.924 176.300 0.086 0.000 0.981 55 R CA 1.173 57.303 56.100 0.050 0.000 1.105 55 R CB 0.107 30.433 30.300 0.044 0.000 0.953 55 R HN 0.433 nan 8.270 nan 0.000 0.432 56 D N 0.133 120.598 120.400 0.109 0.000 3.041 56 D HA -0.251 4.389 4.640 -0.000 0.000 0.220 56 D C 0.187 176.631 176.300 0.240 0.000 1.157 56 D CA 1.443 55.524 54.000 0.135 0.000 0.876 56 D CB -1.079 39.778 40.800 0.094 0.000 1.107 56 D HN 0.716 nan 8.370 nan 0.000 0.422 57 F N -1.476 118.488 119.950 0.024 0.000 2.540 57 F HA -0.413 4.114 4.527 0.000 0.000 0.731 57 F C 0.830 176.650 175.800 0.035 0.000 0.485 57 F CA 2.315 60.328 58.000 0.021 0.000 0.739 57 F CB -1.521 37.490 39.000 0.019 0.000 1.605 57 F HN 0.019 nan 8.300 nan 0.000 0.273 58 T N 3.836 118.550 114.554 0.267 0.000 2.196 58 T HA 0.066 4.416 4.350 -0.000 0.000 0.176 58 T C -0.335 174.406 174.700 0.067 0.000 1.047 58 T CA 0.878 63.082 62.100 0.172 0.000 1.355 58 T CB -0.506 68.461 68.868 0.165 0.000 0.970 58 T HN 0.431 nan 8.240 nan 0.000 0.419 59 L N 5.544 126.766 121.223 -0.002 0.000 2.307 59 L HA 0.749 5.089 4.340 -0.000 0.000 0.282 59 L C 0.186 177.062 176.870 0.010 0.000 1.051 59 L CA -0.334 54.439 54.840 -0.111 0.000 0.804 59 L CB 0.802 42.724 42.059 -0.229 0.000 1.197 59 L HN 0.700 nan 8.230 nan 0.000 0.431 60 F N 0.474 120.364 119.950 -0.100 0.000 2.922 60 F HA 0.912 5.439 4.527 0.000 0.000 0.345 60 F C -0.154 175.595 175.800 -0.085 0.000 1.209 60 F CA -1.691 56.263 58.000 -0.077 0.000 1.018 60 F CB 0.823 39.795 39.000 -0.047 0.000 1.472 60 F HN 0.380 nan 8.300 nan 0.000 0.521 61 A N 1.976 124.957 122.820 0.268 0.000 2.475 61 A HA 0.414 4.734 4.320 -0.000 0.000 0.293 61 A C 0.273 177.861 177.584 0.008 0.000 1.252 61 A CA -0.237 51.859 52.037 0.097 0.000 0.920 61 A CB -0.889 18.208 19.000 0.161 0.000 1.125 61 A HN 0.865 nan 8.150 nan 0.000 0.528 62 L N 4.067 125.146 121.223 -0.241 0.000 2.044 62 L HA 0.033 4.373 4.340 -0.000 0.000 0.218 62 L C 2.051 178.891 176.870 -0.051 0.000 1.133 62 L CA 1.079 55.789 54.840 -0.216 0.000 1.742 62 L CB -0.368 41.527 42.059 -0.274 0.000 1.442 62 L HN 0.465 nan 8.230 nan 0.000 0.839 63 V N -1.008 118.871 119.914 -0.059 0.000 2.245 63 V HA -0.083 4.037 4.120 -0.000 0.000 0.233 63 V C 0.133 176.222 176.094 -0.009 0.000 1.028 63 V CA 1.765 64.051 62.300 -0.022 0.000 0.991 63 V CB -0.527 31.280 31.823 -0.026 0.000 0.640 63 V HN 0.736 nan 8.190 nan 0.000 0.461 64 D N -4.208 116.181 120.400 -0.018 0.000 2.804 64 D HA 0.507 5.147 4.640 -0.000 0.000 0.309 64 D C -0.295 175.996 176.300 -0.016 0.000 1.311 64 D CA 0.831 54.826 54.000 -0.008 0.000 0.765 64 D CB 1.181 41.983 40.800 0.003 0.000 1.293 64 D HN 0.803 nan 8.370 nan 0.000 0.434 65 G N -1.205 107.591 108.800 -0.008 0.000 2.500 65 G HA2 0.316 4.276 3.960 -0.000 0.000 0.209 65 G HA3 0.316 4.276 3.960 -0.000 0.000 0.209 65 G C -0.825 174.064 174.900 -0.018 0.000 1.283 65 G CA -0.278 44.816 45.100 -0.009 0.000 0.960 65 G HN 1.336 nan 8.290 nan 0.000 0.528 66 V N -2.059 117.843 119.914 -0.020 0.000 2.732 66 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 66 V C 0.506 176.564 176.094 -0.060 0.000 1.053 66 V CA -0.793 61.485 62.300 -0.036 0.000 0.957 66 V CB 1.743 33.556 31.823 -0.017 0.000 1.018 66 V HN 1.420 nan 8.190 nan 0.000 0.452 67 V N 3.242 123.095 119.914 -0.102 0.000 2.432 67 V HA 0.311 4.431 4.120 -0.000 0.000 0.275 67 V C 0.498 176.546 176.094 -0.077 0.000 1.043 67 V CA -0.136 62.070 62.300 -0.157 0.000 0.925 67 V CB 1.177 32.801 31.823 -0.332 0.000 0.985 67 V HN 1.134 nan 8.190 nan 0.000 0.466 68 E N 5.007 125.187 120.200 -0.034 0.000 1.774 68 E HA 0.023 4.373 4.350 -0.000 0.000 0.265 68 E C -0.535 176.116 176.600 0.085 0.000 1.207 68 E CA 0.002 56.438 56.400 0.059 0.000 1.054 68 E CB -0.360 29.413 29.700 0.121 0.000 1.074 68 E HN 0.385 nan 8.360 nan 0.000 0.433 69 F N 4.224 124.172 119.950 -0.004 0.000 2.600 69 F HA 0.243 4.770 4.527 -0.000 0.000 0.345 69 F C 0.536 176.410 175.800 0.124 0.000 1.271 69 F CA 0.376 58.393 58.000 0.028 0.000 1.138 69 F CB -0.262 38.697 39.000 -0.069 0.000 1.449 69 F HN 0.595 nan 8.300 nan 0.000 0.645 70 Q N 1.439 121.532 119.800 0.488 0.000 2.337 70 Q HA 0.244 4.584 4.340 -0.000 0.000 0.410 70 Q C -1.578 174.592 176.000 0.283 0.000 0.522 70 Q CA -0.704 55.306 55.803 0.346 0.000 1.023 70 Q CB 1.540 30.401 28.738 0.204 0.000 0.871 70 Q HN 0.486 nan 8.270 nan 0.000 0.416 71 D N -0.880 119.617 120.400 0.162 0.000 2.768 71 D HA 0.516 5.156 4.640 -0.000 0.000 0.327 71 D C -1.285 175.073 176.300 0.097 0.000 1.302 71 D CA -0.775 53.292 54.000 0.112 0.000 0.897 71 D CB 1.153 41.965 40.800 0.019 0.000 1.420 71 D HN 0.145 nan 8.370 nan 0.000 0.494 72 R N -0.027 120.544 120.500 0.118 0.000 2.538 72 R HA 0.627 4.967 4.340 -0.000 0.000 0.292 72 R C 0.757 177.083 176.300 0.044 0.000 1.008 72 R CA -0.153 55.954 56.100 0.012 0.000 0.896 72 R CB 1.174 31.347 30.300 -0.212 0.000 1.187 72 R HN 0.929 nan 8.270 nan 0.000 0.440 73 G N 2.993 111.800 108.800 0.013 0.000 2.702 73 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.342 73 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.342 73 G C 0.717 175.629 174.900 0.020 0.000 1.258 73 G CA 1.108 46.217 45.100 0.015 0.000 0.990 73 G HN 0.540 nan 8.290 nan 0.000 0.548 74 R N -1.479 119.034 120.500 0.022 0.000 2.650 74 R HA 0.235 4.575 4.340 -0.000 0.000 0.212 74 R C 2.319 178.624 176.300 0.009 0.000 0.904 74 R CA 0.375 56.480 56.100 0.009 0.000 1.021 74 R CB -0.333 29.970 30.300 0.004 0.000 1.519 74 R HN 0.433 nan 8.270 nan 0.000 0.639 75 L N 1.175 122.415 121.223 0.028 0.000 2.633 75 L HA 0.210 4.550 4.340 -0.000 0.000 0.235 75 L C 0.760 177.644 176.870 0.024 0.000 1.163 75 L CA 1.113 55.968 54.840 0.026 0.000 0.859 75 L CB -0.933 41.148 42.059 0.038 0.000 0.973 75 L HN 0.207 nan 8.230 nan 0.000 0.451 76 G N -0.187 108.638 108.800 0.041 0.000 2.646 76 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 76 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 76 G C -1.002 173.857 174.900 -0.068 0.000 1.445 76 G CA -0.811 44.270 45.100 -0.032 0.000 0.814 76 G HN 0.015 nan 8.290 nan 0.000 0.495 77 R N 0.491 120.784 120.500 -0.346 0.000 2.451 77 R HA 0.476 4.816 4.340 -0.000 0.000 0.307 77 R C -1.471 174.481 176.300 -0.580 0.000 0.965 77 R CA -0.600 55.156 56.100 -0.573 0.000 0.865 77 R CB 1.934 31.559 30.300 -1.125 0.000 1.174 77 R HN 0.521 nan 8.270 nan 0.000 0.455 78 Y N 0.640 120.840 120.300 -0.167 0.000 2.631 78 Y HA 0.554 5.104 4.550 0.000 0.000 0.328 78 Y C 0.338 176.346 175.900 0.181 0.000 1.118 78 Y CA -0.911 57.204 58.100 0.025 0.000 1.206 78 Y CB 2.113 40.456 38.460 -0.195 0.000 1.337 78 Y HN 0.259 nan 8.280 nan 0.000 0.515 79 V N -0.742 119.218 119.914 0.077 0.000 2.707 79 V HA 0.322 4.442 4.120 -0.000 0.000 0.271 79 V C -1.387 174.614 176.094 -0.155 0.000 1.013 79 V CA -0.791 61.444 62.300 -0.108 0.000 0.908 79 V CB 0.744 32.369 31.823 -0.330 0.000 1.051 79 V HN 0.793 nan 8.190 nan 0.000 0.476 80 H N 3.111 122.206 119.070 0.042 0.000 2.821 80 H HA 0.416 4.972 4.556 0.000 0.000 0.262 80 H C 0.268 175.586 175.328 -0.017 0.000 1.402 80 H CA -0.270 55.788 56.048 0.017 0.000 1.293 80 H CB 1.609 31.384 29.762 0.021 0.000 1.533 80 H HN 0.604 nan 8.280 nan 0.000 0.528 81 V N 4.098 124.045 119.914 0.055 0.000 2.625 81 V HA -0.154 3.966 4.120 -0.000 0.000 0.305 81 V C 1.049 177.159 176.094 0.027 0.000 1.055 81 V CA 0.565 62.870 62.300 0.009 0.000 1.209 81 V CB -0.158 31.648 31.823 -0.029 0.000 0.877 81 V HN 0.590 nan 8.190 nan 0.000 0.489 82 R N 7.750 128.261 120.500 0.018 0.000 2.248 82 R HA 0.210 4.550 4.340 -0.000 0.000 0.337 82 R C -1.594 174.709 176.300 0.006 0.000 1.085 82 R CA -1.122 54.987 56.100 0.014 0.000 0.934 82 R CB 0.519 30.829 30.300 0.016 0.000 1.034 82 R HN 0.618 nan 8.270 nan 0.000 0.465 83 P HA 0.079 nan 4.420 nan 0.000 0.224 83 P C 0.222 177.523 177.300 0.001 0.000 1.190 83 P CA 0.272 63.372 63.100 -0.000 0.000 0.644 83 P CB 0.475 32.173 31.700 -0.003 0.000 0.895 84 L N -3.893 117.330 121.223 -0.000 0.000 2.326 84 L HA 0.309 4.649 4.340 -0.000 0.000 0.163 84 L C -0.841 176.029 176.870 -0.000 0.000 2.008 84 L CA 1.172 56.012 54.840 0.001 0.000 1.375 84 L CB -1.476 40.585 42.059 0.004 0.000 1.993 84 L HN 0.719 nan 8.230 nan 0.000 0.513 85 A N 0.000 122.821 122.820 0.001 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.038 52.037 0.001 0.000 0.836 85 A CB 0.000 19.000 19.000 0.000 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486