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 3mrz_1_W 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 0.000 174.701 174.700 0.001 0.000 0.000 10 T CA 0.000 62.101 62.100 0.001 0.000 0.000 10 T CB 0.000 68.869 68.868 0.002 0.000 0.000 11 K N 0.893 121.294 120.400 0.002 0.000 3.009 11 K HA 0.447 4.767 4.320 -0.000 0.000 0.228 11 K C -0.990 175.611 176.600 0.002 0.000 1.307 11 K CA -0.870 55.418 56.287 0.002 0.000 0.882 11 K CB -0.088 32.413 32.500 0.002 0.000 1.275 11 K HN 0.446 nan 8.250 nan 0.000 0.551 12 N N 0.477 119.178 118.700 0.002 0.000 2.209 12 N HA 0.002 4.742 4.740 -0.000 0.000 0.249 12 N C 0.715 176.226 175.510 0.003 0.000 1.146 12 N CA 0.351 53.403 53.050 0.003 0.000 0.800 12 N CB 0.468 38.956 38.487 0.002 0.000 1.521 12 N HN 0.477 nan 8.380 nan 0.000 0.498 13 G N 2.039 110.840 108.800 0.003 0.000 2.401 13 G HA2 0.176 4.136 3.960 -0.000 0.000 0.288 13 G HA3 0.176 4.136 3.960 -0.000 0.000 0.288 13 G C -0.039 174.863 174.900 0.003 0.000 0.917 13 G CA 0.485 45.587 45.100 0.003 0.000 1.610 13 G HN 0.122 nan 8.290 nan 0.000 0.439 14 R N 1.187 121.689 120.500 0.003 0.000 2.634 14 R HA 0.458 4.798 4.340 -0.000 0.000 0.263 14 R C -2.167 174.135 176.300 0.004 0.000 1.060 14 R CA -0.878 55.224 56.100 0.004 0.000 0.898 14 R CB 2.366 32.669 30.300 0.003 0.000 1.253 14 R HN 0.483 nan 8.270 nan 0.000 0.461 15 D N 0.771 121.174 120.400 0.005 0.000 2.334 15 D HA 0.019 4.659 4.640 -0.000 0.000 0.182 15 D C -1.197 175.107 176.300 0.006 0.000 1.157 15 D CA -0.264 53.740 54.000 0.006 0.000 0.807 15 D CB 1.390 42.194 40.800 0.006 0.000 2.649 15 D HN 0.460 nan 8.370 nan 0.000 0.494 16 S N 2.650 118.354 115.700 0.006 0.000 2.549 16 S HA 0.319 4.789 4.470 -0.000 0.000 0.283 16 S C 0.803 175.408 174.600 0.007 0.000 1.320 16 S CA -0.626 57.578 58.200 0.006 0.000 1.058 16 S CB 0.787 63.991 63.200 0.007 0.000 0.882 16 S HN 0.505 nan 8.310 nan 0.000 0.498 17 Q N 2.021 121.825 119.800 0.006 0.000 2.614 17 Q HA 0.415 4.755 4.340 -0.000 0.000 0.244 17 Q C 0.086 176.091 176.000 0.008 0.000 1.097 17 Q CA -0.519 55.288 55.803 0.006 0.000 0.986 17 Q CB 0.206 28.947 28.738 0.005 0.000 1.308 17 Q HN 0.887 nan 8.270 nan 0.000 0.546 18 A N 1.581 124.407 122.820 0.009 0.000 2.488 18 A HA 0.080 4.400 4.320 -0.000 0.000 0.249 18 A C 0.425 178.016 177.584 0.012 0.000 1.083 18 A CA -0.525 51.519 52.037 0.012 0.000 0.768 18 A CB 0.321 19.328 19.000 0.013 0.000 1.017 18 A HN 0.703 nan 8.150 nan 0.000 0.496 19 K N 1.455 121.864 120.400 0.015 0.000 2.361 19 K HA 0.016 4.336 4.320 -0.000 0.000 0.196 19 K C 0.089 176.698 176.600 0.016 0.000 1.039 19 K CA 0.354 56.650 56.287 0.015 0.000 1.001 19 K CB -0.041 32.470 32.500 0.019 0.000 0.795 19 K HN 0.812 nan 8.250 nan 0.000 0.495 20 R N 0.940 121.451 120.500 0.018 0.000 3.079 20 R HA -0.186 4.154 4.340 -0.000 0.000 0.254 20 R C -0.397 175.914 176.300 0.019 0.000 0.900 20 R CA 0.028 56.139 56.100 0.019 0.000 0.641 20 R CB -2.308 28.000 30.300 0.014 0.000 1.307 20 R HN -0.006 nan 8.270 nan 0.000 0.477 21 L N 0.100 121.339 121.223 0.027 0.000 2.994 21 L HA 0.804 5.144 4.340 -0.000 0.000 0.198 21 L C 1.681 178.568 176.870 0.028 0.000 1.530 21 L CA 0.570 55.429 54.840 0.031 0.000 1.565 21 L CB 0.047 42.134 42.059 0.047 0.000 2.470 21 L HN 0.506 nan 8.230 nan 0.000 0.564 22 G N -1.482 107.341 108.800 0.037 0.000 2.587 22 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.212 22 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.212 22 G C -0.895 173.980 174.900 -0.042 0.000 1.327 22 G CA -0.625 44.496 45.100 0.035 0.000 0.898 22 G HN 0.502 nan 8.290 nan 0.000 0.551 23 V N 2.268 122.132 119.914 -0.083 0.000 2.446 23 V HA 0.236 4.356 4.120 -0.000 0.000 0.276 23 V C 1.380 177.286 176.094 -0.314 0.000 1.030 23 V CA 0.714 62.869 62.300 -0.242 0.000 1.033 23 V CB 1.249 32.918 31.823 -0.257 0.000 0.993 23 V HN 0.721 nan 8.190 nan 0.000 0.477 24 K N 3.666 123.881 120.400 -0.307 0.000 2.121 24 K HA 0.206 4.526 4.320 -0.000 0.000 0.203 24 K C 0.858 177.213 176.600 -0.408 0.000 1.041 24 K CA 0.490 56.619 56.287 -0.263 0.000 0.969 24 K CB 0.072 32.492 32.500 -0.134 0.000 0.799 24 K HN 0.351 nan 8.250 nan 0.000 0.456 25 R N 0.093 120.374 120.500 -0.364 0.000 2.486 25 R HA 0.359 4.699 4.340 -0.000 0.000 0.286 25 R C -0.660 175.433 176.300 -0.345 0.000 0.999 25 R CA -0.336 55.599 56.100 -0.275 0.000 0.993 25 R CB 0.403 30.633 30.300 -0.118 0.000 1.084 25 R HN 0.009 nan 8.270 nan 0.000 0.487 26 Y N -0.707 119.676 120.300 0.138 0.000 2.587 26 Y HA 0.326 4.876 4.550 -0.000 0.000 0.337 26 Y C 0.535 176.608 175.900 0.288 0.000 1.065 26 Y CA -1.040 57.192 58.100 0.220 0.000 1.126 26 Y CB 1.184 39.685 38.460 0.068 0.000 1.279 26 Y HN 0.499 nan 8.280 nan 0.000 0.489 27 E N 0.379 120.949 120.200 0.617 0.000 2.415 27 E HA 0.309 4.659 4.350 -0.000 0.000 0.262 27 E C 0.730 177.467 176.600 0.228 0.000 1.038 27 E CA 1.055 57.710 56.400 0.424 0.000 0.921 27 E CB 0.250 30.224 29.700 0.457 0.000 0.950 27 E HN 0.890 nan 8.360 nan 0.000 0.438 28 G N 2.950 111.845 108.800 0.159 0.000 2.136 28 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 28 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 28 G C -0.126 174.831 174.900 0.094 0.000 0.989 28 G CA 0.278 45.441 45.100 0.105 0.000 0.682 28 G HN 0.530 nan 8.290 nan 0.000 0.522 29 Q N -0.130 119.735 119.800 0.108 0.000 2.293 29 Q HA 0.578 4.918 4.340 -0.000 0.000 0.261 29 Q C 0.387 176.421 176.000 0.058 0.000 0.960 29 Q CA -0.841 55.015 55.803 0.089 0.000 0.882 29 Q CB 2.624 31.431 28.738 0.115 0.000 1.275 29 Q HN 0.174 nan 8.270 nan 0.000 0.445 30 V N 2.678 122.620 119.914 0.046 0.000 2.924 30 V HA 0.290 4.410 4.120 -0.000 0.000 0.305 30 V C 0.236 176.347 176.094 0.028 0.000 1.073 30 V CA -0.222 62.097 62.300 0.033 0.000 1.098 30 V CB 0.993 32.833 31.823 0.028 0.000 1.000 30 V HN 0.617 nan 8.190 nan 0.000 0.484 31 V N 1.498 121.425 119.914 0.021 0.000 3.012 31 V HA 0.665 4.785 4.120 -0.000 0.000 0.307 31 V C -0.115 175.990 176.094 0.018 0.000 1.166 31 V CA -1.165 61.146 62.300 0.018 0.000 0.974 31 V CB 1.922 33.752 31.823 0.012 0.000 1.040 31 V HN 0.681 nan 8.190 nan 0.000 0.428 32 R N 1.630 122.142 120.500 0.020 0.000 2.847 32 R HA 0.722 5.062 4.340 -0.000 0.000 0.157 32 R C 0.340 176.657 176.300 0.029 0.000 0.803 32 R CA 0.377 56.490 56.100 0.022 0.000 1.442 32 R CB 0.225 30.538 30.300 0.020 0.000 0.748 32 R HN 1.182 nan 8.270 nan 0.000 0.554 33 A N -0.659 122.181 122.820 0.034 0.000 2.328 33 A HA 0.514 4.833 4.320 -0.000 0.000 0.318 33 A C 0.409 178.037 177.584 0.074 0.000 1.347 33 A CA 0.285 52.352 52.037 0.050 0.000 0.842 33 A CB 0.630 19.654 19.000 0.041 0.000 1.148 33 A HN 0.712 nan 8.150 nan 0.000 0.499 34 G N 1.811 110.686 108.800 0.125 0.000 2.296 34 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.188 34 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.188 34 G C -0.032 174.960 174.900 0.154 0.000 1.000 34 G CA -0.310 44.897 45.100 0.178 0.000 0.672 34 G HN 0.708 nan 8.290 nan 0.000 0.483 35 N N 1.376 120.138 118.700 0.102 0.000 2.365 35 N HA 0.062 4.802 4.740 -0.000 0.000 0.265 35 N C 0.619 176.192 175.510 0.105 0.000 1.288 35 N CA 0.430 53.520 53.050 0.067 0.000 0.869 35 N CB 0.799 39.307 38.487 0.036 0.000 1.071 35 N HN 0.349 nan 8.380 nan 0.000 0.480 36 I N 3.813 124.426 120.570 0.072 0.000 2.705 36 I HA -0.137 4.033 4.170 -0.000 0.000 0.291 36 I C 1.810 177.941 176.117 0.023 0.000 1.146 36 I CA 0.014 61.365 61.300 0.085 0.000 1.383 36 I CB 0.122 38.138 38.000 0.026 0.000 1.454 36 I HN 0.433 nan 8.210 nan 0.000 0.581 37 L N 6.646 127.875 121.223 0.010 0.000 2.017 37 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 37 L C 0.480 177.270 176.870 -0.133 0.000 1.073 37 L CA 1.058 55.848 54.840 -0.082 0.000 0.745 37 L CB -0.334 41.644 42.059 -0.135 0.000 0.894 37 L HN 0.363 nan 8.230 nan 0.000 0.432 38 V N -0.514 119.335 119.914 -0.110 0.000 2.789 38 V HA 0.288 4.408 4.120 -0.000 0.000 0.300 38 V C -0.566 175.500 176.094 -0.046 0.000 1.184 38 V CA -0.768 61.449 62.300 -0.137 0.000 0.930 38 V CB 2.309 33.967 31.823 -0.276 0.000 1.041 38 V HN 0.125 nan 8.190 nan 0.000 0.430 39 R N 3.364 123.851 120.500 -0.022 0.000 2.457 39 R HA 0.728 5.068 4.340 -0.000 0.000 0.284 39 R C -0.397 175.940 176.300 0.061 0.000 1.024 39 R CA -0.498 55.621 56.100 0.032 0.000 1.025 39 R CB 1.564 31.878 30.300 0.024 0.000 1.063 39 R HN 0.870 nan 8.270 nan 0.000 0.493 40 Q N 0.810 120.678 119.800 0.113 0.000 2.565 40 Q HA 0.349 4.689 4.340 -0.000 0.000 0.294 40 Q C -0.245 175.857 176.000 0.170 0.000 1.005 40 Q CA -1.049 54.842 55.803 0.145 0.000 0.771 40 Q CB 1.692 30.540 28.738 0.184 0.000 1.486 40 Q HN 0.407 nan 8.270 nan 0.000 0.422 41 R N -0.015 120.570 120.500 0.140 0.000 2.093 41 R HA 0.184 4.524 4.340 -0.000 0.000 0.224 41 R C 1.005 177.431 176.300 0.210 0.000 1.101 41 R CA 1.515 57.703 56.100 0.146 0.000 0.979 41 R CB 0.077 30.428 30.300 0.084 0.000 0.877 41 R HN 0.766 nan 8.270 nan 0.000 0.441 42 G N -1.062 107.764 108.800 0.044 0.000 2.861 42 G HA2 0.020 3.980 3.960 -0.000 0.000 0.160 42 G HA3 0.020 3.980 3.960 -0.000 0.000 0.160 42 G C 0.092 174.588 174.900 -0.675 0.000 1.570 42 G CA -0.061 44.824 45.100 -0.358 0.000 0.925 42 G HN 0.114 nan 8.290 nan 0.000 0.754 43 T N 1.187 115.494 114.554 -0.411 0.000 3.571 43 T HA 0.270 4.620 4.350 -0.000 0.000 0.292 43 T C 1.306 175.875 174.700 -0.219 0.000 0.994 43 T CA -0.465 61.439 62.100 -0.327 0.000 0.996 43 T CB 0.781 69.431 68.868 -0.364 0.000 1.185 43 T HN 0.201 nan 8.240 nan 0.000 0.482 44 R N 0.604 121.017 120.500 -0.146 0.000 2.249 44 R HA 0.077 4.417 4.340 -0.000 0.000 0.230 44 R C -0.406 175.569 176.300 -0.541 0.000 1.121 44 R CA 1.074 57.024 56.100 -0.249 0.000 0.997 44 R CB -0.022 30.232 30.300 -0.077 0.000 0.867 44 R HN 0.312 nan 8.270 nan 0.000 0.465 45 F N -0.497 119.381 119.950 -0.120 0.000 2.608 45 F HA 0.368 4.895 4.527 -0.000 0.000 0.309 45 F C -0.135 175.537 175.800 -0.213 0.000 1.103 45 F CA -1.099 56.817 58.000 -0.140 0.000 0.954 45 F CB 1.768 40.727 39.000 -0.070 0.000 1.267 45 F HN -0.405 nan 8.300 nan 0.000 0.444 46 K N 3.516 123.806 120.400 -0.184 0.000 2.106 46 K HA 0.481 4.801 4.320 -0.000 0.000 0.246 46 K C -2.172 174.352 176.600 -0.127 0.000 0.987 46 K CA -1.676 54.430 56.287 -0.301 0.000 0.904 46 K CB 1.237 33.226 32.500 -0.851 0.000 1.071 46 K HN 0.207 nan 8.250 nan 0.000 0.453 47 P HA 0.053 nan 4.420 nan 0.000 0.330 47 P C 0.130 177.530 177.300 0.166 0.000 1.436 47 P CA 0.123 63.238 63.100 0.026 0.000 0.845 47 P CB 0.231 31.951 31.700 0.033 0.000 2.027 48 G N -2.198 106.732 108.800 0.218 0.000 2.356 48 G HA2 0.062 4.022 3.960 -0.000 0.000 0.266 48 G HA3 0.062 4.022 3.960 -0.000 0.000 0.266 48 G C -1.514 173.528 174.900 0.237 0.000 1.312 48 G CA -0.802 44.583 45.100 0.474 0.000 0.922 48 G HN 0.318 nan 8.290 nan 0.000 0.480 49 K N 1.756 122.251 120.400 0.157 0.000 2.402 49 K HA 0.194 4.514 4.320 -0.000 0.000 0.279 49 K C -0.084 176.532 176.600 0.028 0.000 1.082 49 K CA 0.449 56.725 56.287 -0.018 0.000 1.080 49 K CB -0.089 32.314 32.500 -0.161 0.000 0.899 49 K HN 0.515 nan 8.250 nan 0.000 0.469 50 N N 0.613 119.305 118.700 -0.014 0.000 2.727 50 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 50 N C -1.486 173.977 175.510 -0.078 0.000 1.040 50 N CA 0.648 53.675 53.050 -0.038 0.000 0.712 50 N CB -1.039 37.433 38.487 -0.025 0.000 0.912 50 N HN 0.245 nan 8.380 nan 0.000 0.545 51 V N -0.574 119.271 119.914 -0.114 0.000 2.624 51 V HA 0.706 4.826 4.120 -0.000 0.000 0.294 51 V C 0.779 176.686 176.094 -0.311 0.000 1.077 51 V CA -0.448 61.719 62.300 -0.223 0.000 0.905 51 V CB 1.931 33.669 31.823 -0.143 0.000 1.025 51 V HN 0.407 nan 8.190 nan 0.000 0.440 52 G N 4.001 112.403 108.800 -0.662 0.000 2.552 52 G HA2 0.910 4.870 3.960 -0.000 0.000 0.318 52 G HA3 0.910 4.870 3.960 -0.000 0.000 0.318 52 G C -0.707 173.822 174.900 -0.618 0.000 1.240 52 G CA -0.664 44.049 45.100 -0.646 0.000 1.002 52 G HN 0.879 nan 8.290 nan 0.000 0.493 53 M N -0.856 118.706 119.600 -0.063 0.000 2.622 53 M HA 0.782 5.262 4.480 -0.000 0.000 0.276 53 M C -0.292 176.226 176.300 0.364 0.000 1.265 53 M CA -0.753 54.695 55.300 0.247 0.000 0.850 53 M CB 1.953 34.649 32.600 0.159 0.000 1.720 53 M HN 0.820 nan 8.290 nan 0.000 0.465 54 G N 0.646 109.610 108.800 0.272 0.000 3.075 54 G HA2 0.527 4.487 3.960 -0.000 0.000 0.253 54 G HA3 0.527 4.487 3.960 -0.000 0.000 0.253 54 G C -0.114 174.771 174.900 -0.024 0.000 1.353 54 G CA -0.935 44.229 45.100 0.107 0.000 1.051 54 G HN 0.876 nan 8.290 nan 0.000 0.553 55 R N 0.003 120.440 120.500 -0.105 0.000 2.083 55 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 55 R C 1.676 177.684 176.300 -0.486 0.000 1.137 55 R CA 1.741 57.698 56.100 -0.239 0.000 0.951 55 R CB -0.262 29.935 30.300 -0.172 0.000 0.851 55 R HN 0.649 nan 8.270 nan 0.000 0.434 56 D N 0.142 120.356 120.400 -0.311 0.000 2.338 56 D HA -0.125 4.515 4.640 -0.000 0.000 0.239 56 D C -0.166 176.032 176.300 -0.169 0.000 1.095 56 D CA 0.105 53.925 54.000 -0.299 0.000 0.888 56 D CB -0.319 40.419 40.800 -0.104 0.000 0.899 56 D HN 0.207 nan 8.370 nan 0.000 0.525 57 F N -0.961 119.016 119.950 0.044 0.000 2.965 57 F HA -0.216 4.311 4.527 -0.000 0.000 0.287 57 F C 0.294 176.133 175.800 0.066 0.000 0.790 57 F CA 0.273 58.304 58.000 0.051 0.000 1.279 57 F CB -2.953 36.070 39.000 0.039 0.000 1.409 57 F HN -0.127 nan 8.300 nan 0.000 0.446 58 T N 2.887 117.558 114.554 0.194 0.000 2.870 58 T HA 0.494 4.844 4.350 -0.000 0.000 0.300 58 T C 0.649 175.498 174.700 0.248 0.000 0.989 58 T CA -0.244 61.963 62.100 0.178 0.000 1.139 58 T CB 0.629 69.567 68.868 0.115 0.000 0.920 58 T HN 0.151 nan 8.240 nan 0.000 0.537 59 L N 5.726 127.043 121.223 0.158 0.000 2.276 59 L HA 0.645 4.985 4.340 -0.000 0.000 0.286 59 L C -0.313 176.648 176.870 0.151 0.000 1.061 59 L CA -0.745 54.143 54.840 0.081 0.000 0.807 59 L CB 0.184 42.219 42.059 -0.039 0.000 1.177 59 L HN 0.672 nan 8.230 nan 0.000 0.429 60 F N 1.208 121.135 119.950 -0.039 0.000 2.608 60 F HA 0.825 5.352 4.527 0.000 0.000 0.309 60 F C -0.233 175.547 175.800 -0.034 0.000 1.103 60 F CA -1.220 56.756 58.000 -0.041 0.000 0.954 60 F CB 0.945 39.929 39.000 -0.027 0.000 1.267 60 F HN 0.456 nan 8.300 nan 0.000 0.444 61 A N 3.058 125.899 122.820 0.035 0.000 2.445 61 A HA 0.501 4.821 4.320 -0.000 0.000 0.242 61 A C 0.213 177.804 177.584 0.011 0.000 1.075 61 A CA -0.322 51.694 52.037 -0.036 0.000 0.777 61 A CB 0.331 19.336 19.000 0.008 0.000 1.013 61 A HN 1.019 nan 8.150 nan 0.000 0.493 62 L N 1.816 123.007 121.223 -0.054 0.000 2.609 62 L HA 0.172 4.512 4.340 -0.000 0.000 0.230 62 L C 0.567 177.450 176.870 0.022 0.000 1.087 62 L CA 0.259 55.100 54.840 0.002 0.000 0.874 62 L CB 0.097 42.122 42.059 -0.057 0.000 1.114 62 L HN 0.716 nan 8.230 nan 0.000 0.488 63 V N -4.767 115.151 119.914 0.006 0.000 3.139 63 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 63 V C -1.499 174.603 176.094 0.013 0.000 1.260 63 V CA -0.918 61.388 62.300 0.009 0.000 1.064 63 V CB 1.849 33.672 31.823 -0.001 0.000 1.160 63 V HN -0.124 nan 8.190 nan 0.000 0.470 64 D N -0.094 120.312 120.400 0.011 0.000 2.278 64 D HA 0.835 5.475 4.640 -0.000 0.000 0.245 64 D C 0.307 176.612 176.300 0.009 0.000 1.052 64 D CA 0.816 54.823 54.000 0.012 0.000 0.834 64 D CB 1.483 42.291 40.800 0.013 0.000 1.194 64 D HN 1.233 nan 8.370 nan 0.000 0.481 65 G N -0.077 108.729 108.800 0.010 0.000 2.552 65 G HA2 0.356 4.316 3.960 -0.000 0.000 0.137 65 G HA3 0.356 4.316 3.960 -0.000 0.000 0.137 65 G C -1.628 173.281 174.900 0.014 0.000 1.135 65 G CA -0.472 44.635 45.100 0.011 0.000 1.047 65 G HN 0.429 nan 8.290 nan 0.000 0.501 66 V N 0.360 120.284 119.914 0.016 0.000 2.823 66 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 66 V C 0.327 176.428 176.094 0.011 0.000 1.072 66 V CA -0.790 61.525 62.300 0.024 0.000 0.937 66 V CB 1.713 33.559 31.823 0.038 0.000 1.013 66 V HN 0.693 nan 8.190 nan 0.000 0.430 67 V N 3.268 123.186 119.914 0.007 0.000 2.775 67 V HA 0.425 4.545 4.120 -0.000 0.000 0.299 67 V C 0.097 176.178 176.094 -0.022 0.000 1.062 67 V CA -0.077 62.186 62.300 -0.061 0.000 1.063 67 V CB 1.101 32.879 31.823 -0.076 0.000 0.994 67 V HN 1.112 nan 8.190 nan 0.000 0.483 68 E N 2.972 123.086 120.200 -0.143 0.000 2.343 68 E HA 0.596 4.946 4.350 -0.000 0.000 0.278 68 E C -1.950 174.533 176.600 -0.196 0.000 0.910 68 E CA -0.765 55.637 56.400 0.003 0.000 0.757 68 E CB 1.739 31.506 29.700 0.110 0.000 1.218 68 E HN 0.310 nan 8.360 nan 0.000 0.435 69 F N 1.148 121.128 119.950 0.050 0.000 2.480 69 F HA 0.415 4.942 4.527 -0.000 0.000 0.329 69 F C 0.055 175.919 175.800 0.107 0.000 1.091 69 F CA -0.612 57.419 58.000 0.051 0.000 0.972 69 F CB 2.272 41.324 39.000 0.087 0.000 1.150 69 F HN 0.540 nan 8.300 nan 0.000 0.467 70 Q N 2.851 122.822 119.800 0.286 0.000 2.589 70 Q HA 0.204 4.544 4.340 -0.000 0.000 0.245 70 Q C -1.696 174.467 176.000 0.271 0.000 0.931 70 Q CA -0.657 55.311 55.803 0.274 0.000 0.730 70 Q CB 1.195 30.136 28.738 0.339 0.000 1.315 70 Q HN 0.712 nan 8.270 nan 0.000 0.469 71 D N 2.083 122.609 120.400 0.210 0.000 2.382 71 D HA 0.108 4.748 4.640 -0.000 0.000 0.245 71 D C -0.186 176.205 176.300 0.150 0.000 1.120 71 D CA 0.316 54.415 54.000 0.164 0.000 0.890 71 D CB 0.723 41.586 40.800 0.106 0.000 1.201 71 D HN 0.551 nan 8.370 nan 0.000 0.433 72 R N 2.727 123.320 120.500 0.154 0.000 2.569 72 R HA 0.294 4.634 4.340 -0.000 0.000 0.429 72 R C 1.117 177.472 176.300 0.092 0.000 0.994 72 R CA -0.060 56.115 56.100 0.124 0.000 1.089 72 R CB 0.643 31.032 30.300 0.149 0.000 1.420 72 R HN 0.724 nan 8.270 nan 0.000 0.615 73 G N 2.420 111.256 108.800 0.060 0.000 2.752 73 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.349 73 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.349 73 G C 1.243 176.161 174.900 0.029 0.000 1.181 73 G CA 0.890 46.009 45.100 0.032 0.000 0.949 73 G HN 0.310 nan 8.290 nan 0.000 0.562 74 R N 0.489 121.008 120.500 0.032 0.000 2.083 74 R HA 0.040 4.380 4.340 -0.000 0.000 0.237 74 R C 2.900 179.227 176.300 0.045 0.000 1.137 74 R CA 1.786 57.903 56.100 0.027 0.000 0.951 74 R CB -1.263 29.052 30.300 0.026 0.000 0.851 74 R HN 0.617 nan 8.270 nan 0.000 0.434 75 L N -0.357 120.924 121.223 0.096 0.000 2.017 75 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 75 L C 1.446 178.399 176.870 0.139 0.000 1.073 75 L CA 1.362 56.310 54.840 0.181 0.000 0.745 75 L CB -0.658 41.585 42.059 0.306 0.000 0.894 75 L HN 0.483 nan 8.230 nan 0.000 0.432 76 G N -0.610 108.260 108.800 0.117 0.000 2.331 76 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.402 76 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.402 76 G C -1.091 173.805 174.900 -0.007 0.000 1.275 76 G CA -0.954 44.116 45.100 -0.050 0.000 1.003 76 G HN 0.112 nan 8.290 nan 0.000 0.500 77 R N 0.111 120.518 120.500 -0.155 0.000 2.196 77 R HA 0.529 4.869 4.340 -0.000 0.000 0.340 77 R C -0.954 175.322 176.300 -0.040 0.000 1.043 77 R CA -0.281 55.804 56.100 -0.026 0.000 0.883 77 R CB 0.664 30.878 30.300 -0.144 0.000 1.078 77 R HN 0.431 nan 8.270 nan 0.000 0.462 78 Y N 1.031 121.371 120.300 0.067 0.000 2.453 78 Y HA 0.475 5.025 4.550 0.000 0.000 0.326 78 Y C 0.362 176.063 175.900 -0.331 0.000 1.186 78 Y CA -0.796 57.275 58.100 -0.049 0.000 1.200 78 Y CB 1.682 40.190 38.460 0.080 0.000 1.247 78 Y HN 0.150 nan 8.280 nan 0.000 0.482 79 V N 2.967 122.602 119.914 -0.465 0.000 2.686 79 V HA 0.453 4.573 4.120 -0.000 0.000 0.306 79 V C -0.708 174.917 176.094 -0.783 0.000 1.065 79 V CA -0.891 60.953 62.300 -0.760 0.000 0.894 79 V CB 1.660 33.112 31.823 -0.618 0.000 1.004 79 V HN 0.865 nan 8.190 nan 0.000 0.424 80 H N 2.399 121.367 119.070 -0.171 0.000 2.977 80 H HA 0.757 5.313 4.556 0.000 0.000 0.350 80 H C -1.596 173.657 175.328 -0.125 0.000 1.238 80 H CA -0.859 55.119 56.048 -0.118 0.000 1.124 80 H CB 2.405 32.129 29.762 -0.062 0.000 1.866 80 H HN 0.357 nan 8.280 nan 0.000 0.550 81 V N 2.286 122.229 119.914 0.048 0.000 2.407 81 V HA 0.221 4.341 4.120 -0.000 0.000 0.291 81 V C 0.197 176.301 176.094 0.016 0.000 1.018 81 V CA -0.932 61.371 62.300 0.006 0.000 0.842 81 V CB 1.334 33.144 31.823 -0.021 0.000 0.996 81 V HN 0.667 nan 8.190 nan 0.000 0.426 82 R N 5.628 126.140 120.500 0.019 0.000 2.296 82 R HA 0.401 4.741 4.340 -0.000 0.000 0.323 82 R C -2.595 173.708 176.300 0.005 0.000 1.067 82 R CA -1.319 54.786 56.100 0.009 0.000 0.946 82 R CB 0.321 30.629 30.300 0.014 0.000 0.991 82 R HN 0.365 nan 8.270 nan 0.000 0.448 83 P HA 0.119 nan 4.420 nan 0.000 0.271 83 P C -0.968 176.333 177.300 0.002 0.000 1.218 83 P CA -0.318 62.782 63.100 0.000 0.000 0.780 83 P CB 0.918 32.616 31.700 -0.004 0.000 0.901 84 L N -1.626 119.600 121.223 0.005 0.000 2.845 84 L HA 0.907 5.247 4.340 -0.000 0.000 0.256 84 L C -1.475 175.399 176.870 0.007 0.000 0.968 84 L CA -1.096 53.747 54.840 0.006 0.000 0.944 84 L CB 0.767 42.831 42.059 0.008 0.000 1.494 84 L HN 0.653 nan 8.230 nan 0.000 0.419 85 A N 0.000 122.824 122.820 0.006 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.041 52.037 0.006 0.000 0.836 85 A CB 0.000 19.004 19.000 0.006 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486