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 3pyo_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 0.001 0.000 0.000 11 K N 0.851 121.252 120.400 0.001 0.000 3.009 11 K HA 0.488 4.808 4.320 0.000 0.000 0.228 11 K C -0.937 175.663 176.600 0.001 0.000 1.307 11 K CA -0.849 55.438 56.287 0.001 0.000 0.882 11 K CB 0.114 32.615 32.500 0.001 0.000 1.275 11 K HN 0.401 nan 8.250 nan 0.000 0.551 12 N N 0.657 119.358 118.700 0.001 0.000 2.690 12 N HA 0.012 4.752 4.740 0.000 0.000 0.262 12 N C 0.661 176.172 175.510 0.002 0.000 0.936 12 N CA 0.579 53.630 53.050 0.002 0.000 0.990 12 N CB 0.126 38.614 38.487 0.002 0.000 1.677 12 N HN 0.496 nan 8.380 nan 0.000 0.826 13 G N 2.283 111.084 108.800 0.002 0.000 2.317 13 G HA2 0.008 3.968 3.960 0.000 0.000 0.286 13 G HA3 0.008 3.968 3.960 0.000 0.000 0.286 13 G C 0.033 174.934 174.900 0.001 0.000 0.839 13 G CA 0.702 45.803 45.100 0.002 0.000 1.389 13 G HN 0.171 nan 8.290 nan 0.000 0.344 14 R N 1.103 121.604 120.500 0.002 0.000 2.604 14 R HA 0.476 4.816 4.340 0.000 0.000 0.261 14 R C -2.139 174.162 176.300 0.002 0.000 1.080 14 R CA -0.803 55.298 56.100 0.002 0.000 0.917 14 R CB 2.169 32.469 30.300 0.002 0.000 1.252 14 R HN 0.489 nan 8.270 nan 0.000 0.456 15 D N 0.559 120.960 120.400 0.002 0.000 2.706 15 D HA 0.052 4.692 4.640 0.000 0.000 0.229 15 D C -1.394 174.907 176.300 0.002 0.000 1.145 15 D CA -0.245 53.757 54.000 0.003 0.000 0.746 15 D CB 1.603 42.405 40.800 0.003 0.000 2.093 15 D HN 0.440 nan 8.370 nan 0.000 0.473 16 S N 1.942 117.643 115.700 0.002 0.000 2.545 16 S HA 0.449 4.919 4.470 0.000 0.000 0.275 16 S C 0.602 175.203 174.600 0.002 0.000 1.299 16 S CA -0.806 57.395 58.200 0.001 0.000 1.048 16 S CB 1.067 64.267 63.200 0.001 0.000 0.938 16 S HN 0.468 nan 8.310 nan 0.000 0.496 17 Q N 1.924 121.724 119.800 0.000 0.000 2.474 17 Q HA 0.432 4.772 4.340 0.000 0.000 0.256 17 Q C 0.144 176.145 176.000 0.001 0.000 1.048 17 Q CA -0.568 55.235 55.803 0.001 0.000 0.922 17 Q CB 0.226 28.964 28.738 -0.001 0.000 1.288 17 Q HN 0.872 nan 8.270 nan 0.000 0.484 18 A N 1.954 124.775 122.820 0.003 0.000 2.498 18 A HA 0.052 4.372 4.320 0.000 0.000 0.239 18 A C 0.404 177.989 177.584 0.002 0.000 1.068 18 A CA -0.338 51.701 52.037 0.004 0.000 0.766 18 A CB 0.307 19.310 19.000 0.005 0.000 1.003 18 A HN 0.758 nan 8.150 nan 0.000 0.497 19 K N 0.888 121.290 120.400 0.004 0.000 2.361 19 K HA 0.066 4.386 4.320 0.000 0.000 0.194 19 K C 0.041 176.641 176.600 0.001 0.000 1.032 19 K CA 0.184 56.472 56.287 0.001 0.000 1.048 19 K CB 0.116 32.619 32.500 0.004 0.000 0.842 19 K HN 0.789 nan 8.250 nan 0.000 0.526 20 R N 1.150 121.652 120.500 0.004 0.000 3.205 20 R HA -0.188 4.152 4.340 0.000 0.000 0.249 20 R C -0.399 175.900 176.300 -0.002 0.000 0.937 20 R CA 0.118 56.219 56.100 0.002 0.000 0.641 20 R CB -2.309 27.991 30.300 -0.000 0.000 1.114 20 R HN 0.019 nan 8.270 nan 0.000 0.451 21 L N -0.762 120.462 121.223 0.002 0.000 2.751 21 L HA 0.901 5.241 4.340 0.000 0.000 0.241 21 L C 1.430 178.293 176.870 -0.013 0.000 1.146 21 L CA 0.111 54.948 54.840 -0.004 0.000 0.879 21 L CB 0.374 42.440 42.059 0.011 0.000 1.687 21 L HN 0.326 nan 8.230 nan 0.000 0.527 22 G N -1.815 106.968 108.800 -0.029 0.000 2.483 22 G HA2 -0.034 3.926 3.960 0.000 0.000 0.521 22 G HA3 -0.034 3.926 3.960 0.000 0.000 0.521 22 G C -0.961 173.854 174.900 -0.142 0.000 1.278 22 G CA -0.688 44.379 45.100 -0.056 0.000 0.965 22 G HN 0.602 nan 8.290 nan 0.000 0.504 23 V N 2.025 121.826 119.914 -0.189 0.000 2.458 23 V HA 0.142 4.262 4.120 0.000 0.000 0.287 23 V C 1.493 177.363 176.094 -0.374 0.000 1.009 23 V CA 0.912 63.017 62.300 -0.327 0.000 1.091 23 V CB 1.020 32.655 31.823 -0.314 0.000 0.960 23 V HN 0.713 nan 8.190 nan 0.000 0.476 24 K N 3.620 123.822 120.400 -0.330 0.000 2.141 24 K HA 0.195 4.514 4.320 0.000 0.000 0.202 24 K C 0.896 177.286 176.600 -0.349 0.000 1.045 24 K CA 0.564 56.694 56.287 -0.261 0.000 0.971 24 K CB 0.118 32.533 32.500 -0.141 0.000 0.795 24 K HN 0.380 nan 8.250 nan 0.000 0.459 25 R N -0.418 119.877 120.500 -0.342 0.000 2.787 25 R HA 0.419 4.759 4.340 0.000 0.000 0.271 25 R C -0.795 175.325 176.300 -0.300 0.000 0.993 25 R CA -0.591 55.361 56.100 -0.247 0.000 0.993 25 R CB 0.662 30.914 30.300 -0.080 0.000 1.155 25 R HN -0.051 nan 8.270 nan 0.000 0.486 26 Y N -0.773 119.627 120.300 0.167 0.000 2.630 26 Y HA 0.341 4.891 4.550 0.000 0.000 0.337 26 Y C 0.366 176.471 175.900 0.341 0.000 1.051 26 Y CA -1.025 57.224 58.100 0.248 0.000 1.121 26 Y CB 1.176 39.681 38.460 0.075 0.000 1.299 26 Y HN 0.486 nan 8.280 nan 0.000 0.498 27 E N 0.447 121.039 120.200 0.653 0.000 2.414 27 E HA 0.305 4.655 4.350 0.000 0.000 0.263 27 E C 0.653 177.406 176.600 0.255 0.000 1.000 27 E CA 1.121 57.804 56.400 0.472 0.000 0.914 27 E CB 0.129 30.109 29.700 0.466 0.000 0.948 27 E HN 0.864 nan 8.360 nan 0.000 0.444 28 G N 3.399 112.309 108.800 0.184 0.000 2.132 28 G HA2 -0.287 3.673 3.960 0.000 0.000 0.234 28 G HA3 -0.287 3.673 3.960 0.000 0.000 0.234 28 G C -0.130 174.835 174.900 0.109 0.000 0.989 28 G CA 0.162 45.335 45.100 0.122 0.000 0.676 28 G HN 0.549 nan 8.290 nan 0.000 0.522 29 Q N -0.016 119.858 119.800 0.124 0.000 2.307 29 Q HA 0.550 4.890 4.340 0.000 0.000 0.262 29 Q C 0.447 176.488 176.000 0.069 0.000 0.961 29 Q CA -0.815 55.049 55.803 0.101 0.000 0.882 29 Q CB 2.501 31.314 28.738 0.126 0.000 1.264 29 Q HN 0.181 nan 8.270 nan 0.000 0.446 30 V N 3.318 123.265 119.914 0.055 0.000 2.673 30 V HA 0.124 4.244 4.120 0.000 0.000 0.303 30 V C 0.204 176.319 176.094 0.036 0.000 1.046 30 V CA -0.061 62.263 62.300 0.041 0.000 1.126 30 V CB 0.561 32.404 31.823 0.035 0.000 0.934 30 V HN 0.569 nan 8.190 nan 0.000 0.487 31 V N 2.921 122.852 119.914 0.029 0.000 2.760 31 V HA 0.671 4.791 4.120 0.000 0.000 0.309 31 V C -0.030 176.079 176.094 0.025 0.000 1.077 31 V CA -1.236 61.080 62.300 0.026 0.000 0.910 31 V CB 1.814 33.650 31.823 0.021 0.000 1.008 31 V HN 0.706 nan 8.190 nan 0.000 0.424 32 R N 2.087 122.603 120.500 0.026 0.000 2.954 32 R HA 0.600 4.940 4.340 0.000 0.000 0.276 32 R C 0.498 176.820 176.300 0.036 0.000 1.218 32 R CA 0.363 56.480 56.100 0.027 0.000 1.149 32 R CB 0.581 30.895 30.300 0.024 0.000 1.112 32 R HN 1.134 nan 8.270 nan 0.000 0.577 33 A N -0.116 122.727 122.820 0.039 0.000 2.343 33 A HA 0.463 4.783 4.320 0.000 0.000 0.305 33 A C 0.820 178.451 177.584 0.077 0.000 1.308 33 A CA 0.533 52.603 52.037 0.056 0.000 0.949 33 A CB -0.058 18.971 19.000 0.047 0.000 1.148 33 A HN 0.773 nan 8.150 nan 0.000 0.545 34 G N 2.237 111.114 108.800 0.128 0.000 2.211 34 G HA2 -0.209 3.751 3.960 0.000 0.000 0.201 34 G HA3 -0.209 3.751 3.960 0.000 0.000 0.201 34 G C 0.049 175.032 174.900 0.137 0.000 0.997 34 G CA -0.178 45.029 45.100 0.178 0.000 0.652 34 G HN 0.778 nan 8.290 nan 0.000 0.500 35 N N 1.246 120.001 118.700 0.092 0.000 2.411 35 N HA 0.133 4.873 4.740 0.000 0.000 0.261 35 N C 0.543 176.107 175.510 0.089 0.000 1.248 35 N CA 0.272 53.358 53.050 0.059 0.000 0.885 35 N CB 0.903 39.411 38.487 0.035 0.000 1.062 35 N HN 0.325 nan 8.380 nan 0.000 0.471 36 I N 3.349 123.954 120.570 0.058 0.000 2.671 36 I HA -0.152 4.018 4.170 0.000 0.000 0.285 36 I C 1.746 177.874 176.117 0.019 0.000 1.148 36 I CA 0.089 61.431 61.300 0.070 0.000 1.386 36 I CB 0.382 38.392 38.000 0.018 0.000 1.406 36 I HN 0.469 nan 8.210 nan 0.000 0.540 37 L N 7.134 128.366 121.223 0.015 0.000 2.095 37 L HA 0.075 4.415 4.340 0.000 0.000 0.204 37 L C 0.358 177.151 176.870 -0.127 0.000 1.080 37 L CA 0.833 55.631 54.840 -0.069 0.000 0.759 37 L CB -0.164 41.832 42.059 -0.106 0.000 0.914 37 L HN 0.382 nan 8.230 nan 0.000 0.439 38 V N 0.010 119.859 119.914 -0.108 0.000 2.775 38 V HA 0.249 4.369 4.120 0.000 0.000 0.295 38 V C -0.707 175.337 176.094 -0.083 0.000 1.226 38 V CA -0.686 61.516 62.300 -0.163 0.000 0.934 38 V CB 2.305 33.937 31.823 -0.318 0.000 1.056 38 V HN 0.142 nan 8.190 nan 0.000 0.436 39 R N 3.894 124.354 120.500 -0.066 0.000 2.404 39 R HA 0.734 5.074 4.340 0.000 0.000 0.291 39 R C -0.413 175.886 176.300 -0.002 0.000 1.025 39 R CA -0.471 55.621 56.100 -0.013 0.000 0.991 39 R CB 1.573 31.866 30.300 -0.013 0.000 1.053 39 R HN 0.846 nan 8.270 nan 0.000 0.479 40 Q N 1.186 121.022 119.800 0.060 0.000 2.482 40 Q HA 0.319 4.659 4.340 0.000 0.000 0.286 40 Q C -0.277 175.817 176.000 0.156 0.000 1.007 40 Q CA -1.041 54.819 55.803 0.096 0.000 0.801 40 Q CB 1.688 30.495 28.738 0.115 0.000 1.455 40 Q HN 0.411 nan 8.270 nan 0.000 0.398 41 R N 0.534 121.121 120.500 0.145 0.000 2.057 41 R HA 0.096 4.436 4.340 0.000 0.000 0.229 41 R C 1.108 177.586 176.300 0.296 0.000 1.136 41 R CA 1.770 57.968 56.100 0.162 0.000 0.952 41 R CB -0.210 30.154 30.300 0.108 0.000 0.848 41 R HN 0.721 nan 8.270 nan 0.000 0.430 42 G N -0.935 107.996 108.800 0.218 0.000 3.054 42 G HA2 0.075 4.035 3.960 0.000 0.000 0.201 42 G HA3 0.075 4.035 3.960 0.000 0.000 0.201 42 G C -0.142 174.548 174.900 -0.350 0.000 1.694 42 G CA -0.178 44.971 45.100 0.081 0.000 0.742 42 G HN 0.122 nan 8.290 nan 0.000 0.790 43 T N 1.202 115.550 114.554 -0.344 0.000 3.374 43 T HA 0.272 4.622 4.350 0.000 0.000 0.267 43 T C 1.436 176.053 174.700 -0.140 0.000 0.996 43 T CA -0.414 61.494 62.100 -0.320 0.000 0.977 43 T CB 0.550 69.180 68.868 -0.398 0.000 1.149 43 T HN 0.240 nan 8.240 nan 0.000 0.517 44 R N 0.552 121.050 120.500 -0.003 0.000 2.249 44 R HA 0.055 4.395 4.340 0.000 0.000 0.230 44 R C -0.380 175.916 176.300 -0.006 0.000 1.121 44 R CA 1.031 57.165 56.100 0.056 0.000 0.997 44 R CB -0.024 30.411 30.300 0.226 0.000 0.867 44 R HN 0.290 nan 8.270 nan 0.000 0.465 45 F N -0.400 119.480 119.950 -0.116 0.000 2.591 45 F HA 0.381 4.908 4.527 0.000 0.000 0.309 45 F C -0.083 175.571 175.800 -0.243 0.000 1.098 45 F CA -1.070 56.846 58.000 -0.141 0.000 0.937 45 F CB 1.732 40.693 39.000 -0.065 0.000 1.250 45 F HN -0.398 nan 8.300 nan 0.000 0.447 46 K N 3.059 123.296 120.400 -0.271 0.000 2.106 46 K HA 0.498 4.818 4.320 0.000 0.000 0.246 46 K C -2.168 174.284 176.600 -0.247 0.000 0.987 46 K CA -1.609 54.415 56.287 -0.438 0.000 0.904 46 K CB 1.347 33.185 32.500 -1.104 0.000 1.071 46 K HN 0.196 nan 8.250 nan 0.000 0.453 47 P HA 0.040 nan 4.420 nan 0.000 0.239 47 P C -0.038 177.320 177.300 0.095 0.000 1.302 47 P CA 0.119 63.202 63.100 -0.028 0.000 0.676 47 P CB 0.160 31.857 31.700 -0.006 0.000 1.093 48 G N -2.338 106.585 108.800 0.205 0.000 2.270 48 G HA2 -0.031 3.929 3.960 0.000 0.000 0.268 48 G HA3 -0.031 3.929 3.960 0.000 0.000 0.268 48 G C -1.502 173.564 174.900 0.277 0.000 1.312 48 G CA -0.814 44.559 45.100 0.456 0.000 1.050 48 G HN 0.268 nan 8.290 nan 0.000 0.474 49 K N 1.718 122.299 120.400 0.302 0.000 2.378 49 K HA 0.337 4.657 4.320 0.000 0.000 0.288 49 K C 0.055 176.682 176.600 0.044 0.000 1.057 49 K CA 0.231 56.536 56.287 0.031 0.000 0.971 49 K CB 0.069 32.483 32.500 -0.142 0.000 0.975 49 K HN 0.544 nan 8.250 nan 0.000 0.475 50 N N 0.557 119.253 118.700 -0.006 0.000 2.758 50 N HA -0.155 4.585 4.740 0.000 0.000 0.248 50 N C -1.484 173.974 175.510 -0.086 0.000 1.076 50 N CA 0.644 53.673 53.050 -0.036 0.000 0.696 50 N CB -1.115 37.360 38.487 -0.020 0.000 0.979 50 N HN 0.246 nan 8.380 nan 0.000 0.550 51 V N -0.616 119.223 119.914 -0.124 0.000 2.577 51 V HA 0.726 4.846 4.120 0.000 0.000 0.294 51 V C 0.841 176.731 176.094 -0.339 0.000 1.052 51 V CA -0.420 61.732 62.300 -0.247 0.000 0.891 51 V CB 1.903 33.631 31.823 -0.160 0.000 1.017 51 V HN 0.357 nan 8.190 nan 0.000 0.436 52 G N 4.038 112.406 108.800 -0.720 0.000 2.613 52 G HA2 0.912 4.872 3.960 0.000 0.000 0.303 52 G HA3 0.912 4.872 3.960 0.000 0.000 0.303 52 G C -0.692 173.878 174.900 -0.549 0.000 1.312 52 G CA -0.689 44.024 45.100 -0.645 0.000 1.036 52 G HN 0.903 nan 8.290 nan 0.000 0.513 53 M N -0.978 118.620 119.600 -0.004 0.000 2.520 53 M HA 0.711 5.191 4.480 0.000 0.000 0.280 53 M C -0.397 176.117 176.300 0.357 0.000 1.232 53 M CA -0.781 54.683 55.300 0.273 0.000 0.892 53 M CB 1.920 34.616 32.600 0.160 0.000 1.728 53 M HN 0.831 nan 8.290 nan 0.000 0.475 54 G N 1.135 110.112 108.800 0.296 0.000 2.705 54 G HA2 0.521 4.481 3.960 0.000 0.000 0.299 54 G HA3 0.521 4.481 3.960 0.000 0.000 0.299 54 G C -0.045 174.878 174.900 0.038 0.000 1.315 54 G CA -1.018 44.163 45.100 0.135 0.000 1.045 54 G HN 0.918 nan 8.290 nan 0.000 0.517 55 R N -0.231 120.242 120.500 -0.045 0.000 2.154 55 R HA -0.130 4.210 4.340 0.000 0.000 0.248 55 R C 1.394 177.484 176.300 -0.350 0.000 1.155 55 R CA 1.771 57.783 56.100 -0.146 0.000 0.979 55 R CB -0.088 30.139 30.300 -0.122 0.000 0.869 55 R HN 0.652 nan 8.270 nan 0.000 0.452 56 D N -0.760 119.484 120.400 -0.260 0.000 2.328 56 D HA -0.077 4.563 4.640 0.000 0.000 0.226 56 D C -0.158 175.994 176.300 -0.247 0.000 1.066 56 D CA -0.160 53.643 54.000 -0.329 0.000 0.861 56 D CB -0.130 40.586 40.800 -0.139 0.000 0.912 56 D HN 0.131 nan 8.370 nan 0.000 0.521 57 F N -0.640 119.330 119.950 0.033 0.000 2.965 57 F HA -0.208 4.319 4.527 0.000 0.000 0.287 57 F C 0.170 175.998 175.800 0.046 0.000 0.790 57 F CA 0.048 58.071 58.000 0.038 0.000 1.279 57 F CB -2.989 36.027 39.000 0.027 0.000 1.409 57 F HN -0.117 nan 8.300 nan 0.000 0.446 58 T N 3.063 117.732 114.554 0.192 0.000 2.779 58 T HA 0.532 4.882 4.350 0.000 0.000 0.296 58 T C 0.649 175.493 174.700 0.239 0.000 0.938 58 T CA -0.241 61.954 62.100 0.159 0.000 1.119 58 T CB 0.557 69.481 68.868 0.094 0.000 0.891 58 T HN 0.141 nan 8.240 nan 0.000 0.526 59 L N 5.725 127.037 121.223 0.149 0.000 2.292 59 L HA 0.695 5.035 4.340 0.000 0.000 0.284 59 L C -0.285 176.676 176.870 0.151 0.000 1.065 59 L CA -0.812 54.079 54.840 0.085 0.000 0.806 59 L CB 0.370 42.409 42.059 -0.034 0.000 1.175 59 L HN 0.666 nan 8.230 nan 0.000 0.431 60 F N 0.841 120.771 119.950 -0.034 0.000 2.628 60 F HA 0.809 5.336 4.527 0.000 0.000 0.309 60 F C -0.239 175.546 175.800 -0.026 0.000 1.108 60 F CA -1.284 56.695 58.000 -0.035 0.000 0.971 60 F CB 0.857 39.843 39.000 -0.023 0.000 1.279 60 F HN 0.492 nan 8.300 nan 0.000 0.441 61 A N 2.828 125.680 122.820 0.053 0.000 2.520 61 A HA 0.451 4.771 4.320 0.000 0.000 0.235 61 A C 0.190 177.783 177.584 0.015 0.000 1.065 61 A CA -0.159 51.869 52.037 -0.016 0.000 0.764 61 A CB 0.212 19.231 19.000 0.032 0.000 1.002 61 A HN 1.006 nan 8.150 nan 0.000 0.502 62 L N 1.813 123.004 121.223 -0.053 0.000 2.701 62 L HA 0.207 4.547 4.340 0.000 0.000 0.238 62 L C 0.340 177.223 176.870 0.022 0.000 1.106 62 L CA 0.211 55.050 54.840 -0.003 0.000 0.898 62 L CB 0.251 42.271 42.059 -0.066 0.000 1.188 62 L HN 0.721 nan 8.230 nan 0.000 0.508 63 V N -5.157 114.763 119.914 0.011 0.000 3.105 63 V HA 0.601 4.721 4.120 0.000 0.000 0.311 63 V C -1.603 174.502 176.094 0.018 0.000 1.287 63 V CA -1.025 61.284 62.300 0.015 0.000 1.066 63 V CB 1.970 33.796 31.823 0.005 0.000 1.105 63 V HN -0.116 nan 8.190 nan 0.000 0.462 64 D N 0.201 120.611 120.400 0.017 0.000 2.175 64 D HA 0.832 5.472 4.640 0.000 0.000 0.248 64 D C 0.411 176.721 176.300 0.015 0.000 1.047 64 D CA 0.944 54.954 54.000 0.018 0.000 0.883 64 D CB 1.438 42.249 40.800 0.018 0.000 1.180 64 D HN 1.302 nan 8.370 nan 0.000 0.438 65 G N -0.378 108.433 108.800 0.017 0.000 2.513 65 G HA2 0.308 4.268 3.960 0.000 0.000 0.182 65 G HA3 0.308 4.268 3.960 0.000 0.000 0.182 65 G C -1.678 173.237 174.900 0.024 0.000 1.190 65 G CA -0.598 44.514 45.100 0.019 0.000 0.987 65 G HN 0.446 nan 8.290 nan 0.000 0.479 66 V N 0.473 120.404 119.914 0.028 0.000 2.628 66 V HA 0.649 4.769 4.120 0.000 0.000 0.306 66 V C 0.528 176.643 176.094 0.035 0.000 1.045 66 V CA -0.776 61.547 62.300 0.040 0.000 0.905 66 V CB 1.568 33.421 31.823 0.051 0.000 0.997 66 V HN 0.721 nan 8.190 nan 0.000 0.436 67 V N 3.781 123.719 119.914 0.039 0.000 2.775 67 V HA 0.386 4.506 4.120 0.000 0.000 0.299 67 V C 0.149 176.267 176.094 0.041 0.000 1.062 67 V CA -0.091 62.203 62.300 -0.009 0.000 1.063 67 V CB 1.120 32.932 31.823 -0.018 0.000 0.994 67 V HN 1.117 nan 8.190 nan 0.000 0.483 68 E N 2.767 122.939 120.200 -0.047 0.000 2.343 68 E HA 0.578 4.928 4.350 0.000 0.000 0.278 68 E C -1.942 174.609 176.600 -0.081 0.000 0.910 68 E CA -0.768 55.682 56.400 0.084 0.000 0.757 68 E CB 1.714 31.503 29.700 0.148 0.000 1.218 68 E HN 0.306 nan 8.360 nan 0.000 0.435 69 F N 1.182 121.193 119.950 0.101 0.000 2.450 69 F HA 0.394 4.921 4.527 0.000 0.000 0.332 69 F C 0.102 175.966 175.800 0.107 0.000 1.093 69 F CA -0.581 57.478 58.000 0.097 0.000 1.003 69 F CB 2.199 41.286 39.000 0.145 0.000 1.151 69 F HN 0.527 nan 8.300 nan 0.000 0.474 70 Q N 2.752 122.703 119.800 0.251 0.000 2.337 70 Q HA 0.237 4.577 4.340 0.000 0.000 0.260 70 Q C -1.757 174.357 176.000 0.190 0.000 0.982 70 Q CA -0.755 55.179 55.803 0.219 0.000 0.734 70 Q CB 1.392 30.297 28.738 0.279 0.000 1.272 70 Q HN 0.669 nan 8.270 nan 0.000 0.461 71 D N 2.464 122.945 120.400 0.135 0.000 2.350 71 D HA 0.170 4.810 4.640 0.000 0.000 0.249 71 D C -0.440 175.910 176.300 0.084 0.000 1.119 71 D CA 0.132 54.186 54.000 0.089 0.000 0.886 71 D CB 0.700 41.528 40.800 0.047 0.000 1.195 71 D HN 0.533 nan 8.370 nan 0.000 0.437 72 R N 3.141 123.696 120.500 0.090 0.000 2.647 72 R HA 0.298 4.638 4.340 0.000 0.000 0.295 72 R C 1.130 177.464 176.300 0.055 0.000 1.267 72 R CA -0.179 55.963 56.100 0.070 0.000 1.386 72 R CB 0.723 31.069 30.300 0.076 0.000 1.309 72 R HN 0.709 nan 8.270 nan 0.000 0.692 73 G N 2.560 111.377 108.800 0.030 0.000 2.674 73 G HA2 -0.474 3.486 3.960 0.000 0.000 0.367 73 G HA3 -0.474 3.486 3.960 0.000 0.000 0.367 73 G C 1.319 176.228 174.900 0.016 0.000 1.087 73 G CA 1.048 46.156 45.100 0.014 0.000 0.898 73 G HN 0.355 nan 8.290 nan 0.000 0.652 74 R N 0.302 120.813 120.500 0.018 0.000 2.096 74 R HA -0.032 4.308 4.340 0.000 0.000 0.240 74 R C 2.870 179.190 176.300 0.034 0.000 1.139 74 R CA 1.828 57.938 56.100 0.017 0.000 0.952 74 R CB -1.323 28.986 30.300 0.015 0.000 0.854 74 R HN 0.617 nan 8.270 nan 0.000 0.436 75 L N -0.369 120.897 121.223 0.073 0.000 2.083 75 L HA -0.040 4.300 4.340 0.000 0.000 0.209 75 L C 1.432 178.392 176.870 0.149 0.000 1.083 75 L CA 1.190 56.122 54.840 0.152 0.000 0.752 75 L CB -0.640 41.553 42.059 0.224 0.000 0.899 75 L HN 0.493 nan 8.230 nan 0.000 0.433 76 G N -0.310 108.552 108.800 0.104 0.000 2.362 76 G HA2 -0.113 3.847 3.960 0.000 0.000 0.517 76 G HA3 -0.113 3.847 3.960 0.000 0.000 0.517 76 G C -0.960 173.942 174.900 0.003 0.000 1.256 76 G CA -0.902 44.181 45.100 -0.029 0.000 1.027 76 G HN 0.153 nan 8.290 nan 0.000 0.491 77 R N -0.222 120.160 120.500 -0.197 0.000 2.265 77 R HA 0.607 4.947 4.340 0.000 0.000 0.319 77 R C -1.050 175.128 176.300 -0.202 0.000 1.006 77 R CA -0.396 55.597 56.100 -0.178 0.000 0.880 77 R CB 0.997 31.004 30.300 -0.488 0.000 1.077 77 R HN 0.444 nan 8.270 nan 0.000 0.454 78 Y N 0.711 120.960 120.300 -0.084 0.000 2.567 78 Y HA 0.553 5.103 4.550 0.000 0.000 0.333 78 Y C 0.064 175.757 175.900 -0.344 0.000 1.106 78 Y CA -0.978 57.025 58.100 -0.162 0.000 1.157 78 Y CB 1.975 40.375 38.460 -0.101 0.000 1.277 78 Y HN 0.162 nan 8.280 nan 0.000 0.490 79 V N 2.630 122.289 119.914 -0.425 0.000 2.668 79 V HA 0.438 4.558 4.120 0.000 0.000 0.304 79 V C -0.761 174.918 176.094 -0.692 0.000 1.071 79 V CA -0.905 60.998 62.300 -0.662 0.000 0.894 79 V CB 1.604 33.087 31.823 -0.567 0.000 1.008 79 V HN 0.855 nan 8.190 nan 0.000 0.425 80 H N 2.431 121.411 119.070 -0.150 0.000 2.941 80 H HA 0.778 5.334 4.556 0.000 0.000 0.344 80 H C -1.466 173.797 175.328 -0.107 0.000 1.235 80 H CA -0.899 55.087 56.048 -0.102 0.000 1.149 80 H CB 2.498 32.228 29.762 -0.053 0.000 1.885 80 H HN 0.369 nan 8.280 nan 0.000 0.558 81 V N 2.201 122.155 119.914 0.065 0.000 2.409 81 V HA 0.222 4.342 4.120 0.000 0.000 0.291 81 V C 0.208 176.318 176.094 0.027 0.000 1.020 81 V CA -0.941 61.373 62.300 0.023 0.000 0.848 81 V CB 1.387 33.207 31.823 -0.004 0.000 0.990 81 V HN 0.666 nan 8.190 nan 0.000 0.430 82 R N 5.578 126.095 120.500 0.027 0.000 2.242 82 R HA 0.413 4.753 4.340 0.000 0.000 0.334 82 R C -2.633 173.673 176.300 0.010 0.000 1.071 82 R CA -1.449 54.659 56.100 0.013 0.000 0.922 82 R CB 0.318 30.628 30.300 0.017 0.000 1.023 82 R HN 0.358 nan 8.270 nan 0.000 0.458 83 P HA 0.072 nan 4.420 nan 0.000 0.270 83 P C -0.816 176.488 177.300 0.006 0.000 1.223 83 P CA -0.213 62.890 63.100 0.004 0.000 0.785 83 P CB 0.688 32.387 31.700 -0.000 0.000 0.923 84 L N -2.735 118.493 121.223 0.008 0.000 2.948 84 L HA 0.856 5.196 4.340 0.000 0.000 0.248 84 L C -1.569 175.307 176.870 0.009 0.000 0.977 84 L CA -0.988 53.857 54.840 0.008 0.000 1.002 84 L CB 0.570 42.635 42.059 0.010 0.000 1.519 84 L HN 0.663 nan 8.230 nan 0.000 0.422 85 A N 0.000 122.825 122.820 0.008 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.042 52.037 0.009 0.000 0.836 85 A CB 0.000 19.005 19.000 0.008 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486