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 1hnx_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEAREGA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 V N 6.125 126.035 119.914 -0.006 0.000 2.681 2 V HA 0.137 4.257 4.120 -0.000 0.000 0.306 2 V C -0.414 175.652 176.094 -0.046 0.000 1.077 2 V CA 1.249 63.524 62.300 -0.041 0.000 1.224 2 V CB 0.378 32.177 31.823 -0.040 0.000 0.879 2 V HN 0.949 nan 8.190 nan 0.000 0.494 3 K N 6.111 126.466 120.400 -0.076 0.000 2.372 3 K HA 0.675 4.995 4.320 -0.000 0.000 0.251 3 K C -1.250 175.298 176.600 -0.088 0.000 1.055 3 K CA -0.971 55.283 56.287 -0.055 0.000 0.879 3 K CB 2.251 34.736 32.500 -0.026 0.000 1.384 3 K HN 0.541 nan 8.250 nan 0.000 0.465 4 I N 2.599 123.144 120.570 -0.041 0.000 2.448 4 I HA 0.336 4.506 4.170 -0.000 0.000 0.281 4 I C -0.247 175.865 176.117 -0.008 0.000 1.027 4 I CA -0.508 60.769 61.300 -0.039 0.000 1.111 4 I CB 1.238 39.236 38.000 -0.004 0.000 1.236 4 I HN 0.636 nan 8.210 nan 0.000 0.452 5 R N 4.588 125.086 120.500 -0.004 0.000 3.041 5 R HA 0.742 5.082 4.340 -0.000 0.000 0.254 5 R C -1.786 174.545 176.300 0.052 0.000 1.244 5 R CA -0.929 55.184 56.100 0.021 0.000 1.023 5 R CB 1.063 31.377 30.300 0.024 0.000 1.332 5 R HN 0.171 nan 8.270 nan 0.000 0.463 6 L N 0.260 121.541 121.223 0.097 0.000 2.375 6 L HA 0.743 5.083 4.340 -0.000 0.000 0.268 6 L C -0.566 176.435 176.870 0.217 0.000 1.058 6 L CA -0.373 54.594 54.840 0.210 0.000 0.803 6 L CB 1.731 43.954 42.059 0.273 0.000 1.212 6 L HN 0.887 nan 8.230 nan 0.000 0.451 7 A N 1.757 124.737 122.820 0.266 0.000 2.446 7 A HA 0.536 4.856 4.320 -0.000 0.000 0.282 7 A C -0.442 177.212 177.584 0.118 0.000 1.102 7 A CA -0.746 51.381 52.037 0.151 0.000 0.737 7 A CB 0.780 19.853 19.000 0.122 0.000 1.212 7 A HN 0.502 nan 8.150 nan 0.000 0.434 8 R N 1.134 121.567 120.500 -0.112 0.000 2.583 8 R HA 0.157 4.497 4.340 -0.000 0.000 0.274 8 R C -0.778 175.321 176.300 -0.335 0.000 0.998 8 R CA 0.834 56.717 56.100 -0.363 0.000 1.081 8 R CB -0.025 30.085 30.300 -0.316 0.000 0.940 8 R HN 0.765 nan 8.270 nan 0.000 0.413 9 F N -0.318 119.485 119.950 -0.245 0.000 3.087 9 F HA 0.152 4.679 4.527 -0.000 0.000 0.371 9 F C 1.387 177.130 175.800 -0.095 0.000 1.144 9 F CA 0.226 58.151 58.000 -0.126 0.000 1.030 9 F CB 0.316 39.267 39.000 -0.081 0.000 1.366 9 F HN 0.700 nan 8.300 nan 0.000 0.522 10 G N 0.662 109.484 108.800 0.038 0.000 2.781 10 G HA2 0.364 4.324 3.960 -0.000 0.000 0.157 10 G HA3 0.364 4.324 3.960 -0.000 0.000 0.157 10 G C -0.039 174.864 174.900 0.005 0.000 1.823 10 G CA 0.939 46.092 45.100 0.089 0.000 0.932 10 G HN 0.363 nan 8.290 nan 0.000 0.398 11 S N -2.832 112.859 115.700 -0.015 0.000 2.645 11 S HA 0.334 4.804 4.470 -0.000 0.000 0.268 11 S C -1.020 173.539 174.600 -0.067 0.000 1.110 11 S CA -0.921 57.253 58.200 -0.044 0.000 0.823 11 S CB 1.276 64.462 63.200 -0.022 0.000 1.091 11 S HN 0.545 nan 8.310 nan 0.000 0.466 12 K N 1.182 121.516 120.400 -0.110 0.000 2.477 12 K HA -0.076 4.244 4.320 -0.000 0.000 0.275 12 K C 0.069 176.570 176.600 -0.165 0.000 1.054 12 K CA 0.886 57.028 56.287 -0.242 0.000 1.135 12 K CB -0.267 32.090 32.500 -0.237 0.000 0.854 12 K HN 0.768 nan 8.250 nan 0.000 0.484 13 H N -0.150 118.917 119.070 -0.004 0.000 3.329 13 H HA -0.233 4.323 4.556 -0.000 0.000 0.245 13 H C -0.209 175.123 175.328 0.007 0.000 1.099 13 H CA 1.384 57.432 56.048 0.000 0.000 1.186 13 H CB -1.219 28.543 29.762 -0.001 0.000 1.243 13 H HN 0.626 nan 8.280 nan 0.000 0.319 14 N N 0.466 119.216 118.700 0.084 0.000 2.672 14 N HA 0.155 4.895 4.740 -0.000 0.000 0.295 14 N C -2.763 172.822 175.510 0.125 0.000 1.924 14 N CA -1.330 51.785 53.050 0.107 0.000 0.851 14 N CB 0.903 39.461 38.487 0.118 0.000 1.281 14 N HN 0.017 nan 8.380 nan 0.000 0.494 15 P HA 0.099 nan 4.420 nan 0.000 0.268 15 P C -0.974 176.247 177.300 -0.131 0.000 1.208 15 P CA 0.375 63.416 63.100 -0.097 0.000 0.777 15 P CB 0.782 32.423 31.700 -0.097 0.000 0.875 16 H N -0.096 118.814 119.070 -0.267 0.000 3.287 16 H HA 0.325 4.881 4.556 -0.000 0.000 0.329 16 H C -0.694 174.570 175.328 -0.107 0.000 1.130 16 H CA -0.178 55.819 56.048 -0.086 0.000 1.593 16 H CB 0.021 29.778 29.762 -0.008 0.000 1.916 16 H HN 0.247 nan 8.280 nan 0.000 0.503 17 Y N 1.110 121.491 120.300 0.134 0.000 2.326 17 Y HA 0.497 5.047 4.550 -0.000 0.000 0.324 17 Y C 0.705 176.737 175.900 0.220 0.000 1.291 17 Y CA -0.611 57.608 58.100 0.199 0.000 1.348 17 Y CB 0.926 39.500 38.460 0.190 0.000 1.294 17 Y HN 0.304 nan 8.280 nan 0.000 0.525 18 R N 1.887 122.576 120.500 0.316 0.000 2.371 18 R HA 0.415 4.755 4.340 -0.000 0.000 0.312 18 R C -1.318 175.051 176.300 0.115 0.000 0.980 18 R CA -0.586 55.600 56.100 0.143 0.000 0.867 18 R CB 1.037 31.272 30.300 -0.109 0.000 1.163 18 R HN 0.636 nan 8.270 nan 0.000 0.492 19 I N 4.042 124.692 120.570 0.133 0.000 2.578 19 I HA 0.016 4.186 4.170 -0.000 0.000 0.286 19 I C -0.035 176.102 176.117 0.034 0.000 1.126 19 I CA 0.326 61.672 61.300 0.077 0.000 1.380 19 I CB 0.403 38.433 38.000 0.050 0.000 1.408 19 I HN 0.168 nan 8.210 nan 0.000 0.532 20 V N 7.180 127.094 119.914 -0.001 0.000 2.962 20 V HA 0.424 4.544 4.120 -0.000 0.000 0.313 20 V C -0.064 175.997 176.094 -0.054 0.000 1.099 20 V CA -0.782 61.509 62.300 -0.015 0.000 0.971 20 V CB 2.545 34.294 31.823 -0.123 0.000 1.028 20 V HN 0.304 nan 8.190 nan 0.000 0.430 21 V N 2.258 122.099 119.914 -0.122 0.000 2.617 21 V HA 0.835 4.955 4.120 -0.000 0.000 0.298 21 V C 0.141 176.103 176.094 -0.221 0.000 1.048 21 V CA 0.053 62.129 62.300 -0.374 0.000 0.964 21 V CB 1.570 32.786 31.823 -1.012 0.000 1.004 21 V HN 1.058 nan 8.190 nan 0.000 0.466 22 T N 1.665 116.091 114.554 -0.214 0.000 2.843 22 T HA 0.133 4.483 4.350 -0.000 0.000 0.337 22 T C -1.631 173.020 174.700 -0.082 0.000 1.754 22 T CA -0.664 61.380 62.100 -0.093 0.000 1.052 22 T CB 1.546 70.422 68.868 0.013 0.000 1.588 22 T HN 0.932 nan 8.240 nan 0.000 0.493 23 D N 1.405 121.780 120.400 -0.042 0.000 2.362 23 D HA 0.373 5.013 4.640 -0.000 0.000 0.242 23 D C 1.431 177.724 176.300 -0.011 0.000 1.132 23 D CA 0.374 54.360 54.000 -0.025 0.000 0.907 23 D CB 1.693 42.490 40.800 -0.005 0.000 1.195 23 D HN 0.700 nan 8.370 nan 0.000 0.429 24 A N 4.371 127.187 122.820 -0.008 0.000 2.019 24 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 24 A C 2.006 179.592 177.584 0.005 0.000 1.164 24 A CA 1.097 53.133 52.037 -0.001 0.000 0.644 24 A CB -0.199 18.801 19.000 0.000 0.000 0.805 24 A HN 0.694 nan 8.150 nan 0.000 0.449 25 R N -0.860 119.644 120.500 0.006 0.000 2.307 25 R HA 0.099 4.439 4.340 -0.000 0.000 0.199 25 R C 0.620 176.927 176.300 0.012 0.000 1.000 25 R CA -0.097 56.008 56.100 0.009 0.000 1.023 25 R CB 0.001 30.306 30.300 0.009 0.000 0.908 25 R HN 0.254 nan 8.270 nan 0.000 0.473 26 R N 2.058 122.568 120.500 0.016 0.000 2.801 26 R HA 0.100 4.440 4.340 -0.000 0.000 0.273 26 R C 0.190 176.501 176.300 0.019 0.000 1.080 26 R CA 0.156 56.270 56.100 0.023 0.000 1.197 26 R CB 0.405 30.729 30.300 0.039 0.000 1.109 26 R HN 0.059 nan 8.270 nan 0.000 0.535 27 K N 1.458 121.869 120.400 0.018 0.000 2.258 27 K HA 0.003 4.323 4.320 -0.000 0.000 0.264 27 K C 1.485 178.088 176.600 0.005 0.000 1.007 27 K CA -0.015 56.274 56.287 0.005 0.000 0.941 27 K CB 0.588 33.085 32.500 -0.005 0.000 0.966 27 K HN 0.540 nan 8.250 nan 0.000 0.480 28 R N 0.571 121.067 120.500 -0.006 0.000 2.152 28 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 28 R C -0.052 176.233 176.300 -0.025 0.000 1.117 28 R CA 1.653 57.752 56.100 -0.002 0.000 0.981 28 R CB 0.016 30.320 30.300 0.006 0.000 0.870 28 R HN 0.482 nan 8.270 nan 0.000 0.451 29 D N 0.453 120.813 120.400 -0.067 0.000 2.402 29 D HA 0.184 4.824 4.640 -0.000 0.000 0.216 29 D C 0.514 176.787 176.300 -0.045 0.000 1.128 29 D CA 0.337 54.249 54.000 -0.146 0.000 0.833 29 D CB 0.847 41.478 40.800 -0.281 0.000 0.971 29 D HN 0.420 nan 8.370 nan 0.000 0.503 30 G N 0.210 109.027 108.800 0.029 0.000 2.508 30 G HA2 0.094 4.054 3.960 -0.000 0.000 0.278 30 G HA3 0.094 4.054 3.960 -0.000 0.000 0.278 30 G C -0.024 174.993 174.900 0.196 0.000 1.389 30 G CA -0.653 44.496 45.100 0.082 0.000 1.050 30 G HN 0.040 nan 8.290 nan 0.000 0.522 31 K N 0.410 120.907 120.400 0.161 0.000 2.382 31 K HA 0.145 4.465 4.320 -0.000 0.000 0.286 31 K C -0.683 176.046 176.600 0.214 0.000 1.062 31 K CA -0.270 56.125 56.287 0.180 0.000 1.000 31 K CB -0.113 32.426 32.500 0.065 0.000 0.954 31 K HN 0.437 nan 8.250 nan 0.000 0.470 32 Y N 2.744 123.068 120.300 0.041 0.000 2.335 32 Y HA 0.263 4.813 4.550 -0.000 0.000 0.323 32 Y C 0.807 176.701 175.900 -0.009 0.000 1.224 32 Y CA -1.370 56.736 58.100 0.010 0.000 1.241 32 Y CB 0.211 38.686 38.460 0.026 0.000 1.235 32 Y HN 0.403 nan 8.280 nan 0.000 0.492 33 I N 0.654 121.245 120.570 0.034 0.000 2.226 33 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 33 I C 0.678 176.776 176.117 -0.033 0.000 1.100 33 I CA 1.412 62.681 61.300 -0.052 0.000 1.374 33 I CB -0.322 37.574 38.000 -0.173 0.000 1.057 33 I HN 0.869 nan 8.210 nan 0.000 0.413 34 E N -0.382 119.843 120.200 0.041 0.000 2.401 34 E HA 0.170 4.520 4.350 -0.000 0.000 0.283 34 E C -1.078 175.723 176.600 0.334 0.000 1.053 34 E CA -0.734 55.748 56.400 0.138 0.000 0.842 34 E CB 1.020 30.875 29.700 0.259 0.000 1.222 34 E HN -0.039 nan 8.360 nan 0.000 0.429 35 K N 4.099 124.728 120.400 0.380 0.000 2.201 35 K HA 0.389 4.709 4.320 -0.000 0.000 0.278 35 K C 0.571 177.304 176.600 0.221 0.000 1.027 35 K CA -0.238 56.265 56.287 0.359 0.000 0.909 35 K CB 0.563 33.304 32.500 0.402 0.000 1.062 35 K HN 0.545 nan 8.250 nan 0.000 0.465 36 I N 0.006 120.674 120.570 0.164 0.000 4.102 36 I HA 0.482 4.652 4.170 -0.000 0.000 0.325 36 I C 0.148 176.316 176.117 0.084 0.000 1.471 36 I CA -0.586 60.801 61.300 0.144 0.000 1.133 36 I CB 1.108 39.212 38.000 0.173 0.000 1.184 36 I HN 0.654 nan 8.210 nan 0.000 0.451 37 G N 1.111 109.967 108.800 0.093 0.000 2.325 37 G HA2 0.388 4.348 3.960 -0.000 0.000 0.297 37 G HA3 0.388 4.348 3.960 -0.000 0.000 0.297 37 G C -1.919 173.063 174.900 0.137 0.000 1.448 37 G CA -0.436 44.687 45.100 0.039 0.000 0.838 37 G HN 0.339 nan 8.290 nan 0.000 0.579 38 Y N -1.396 118.954 120.300 0.084 0.000 2.638 38 Y HA 0.905 5.455 4.550 -0.000 0.000 0.339 38 Y C -1.290 174.757 175.900 0.246 0.000 1.084 38 Y CA -2.278 55.908 58.100 0.145 0.000 1.068 38 Y CB 2.068 40.597 38.460 0.115 0.000 1.294 38 Y HN 1.237 nan 8.280 nan 0.000 0.480 39 Y N 1.247 121.767 120.300 0.366 0.000 2.436 39 Y HA 0.400 4.950 4.550 -0.000 0.000 0.327 39 Y C -2.201 173.904 175.900 0.342 0.000 1.138 39 Y CA -1.989 56.274 58.100 0.272 0.000 1.042 39 Y CB 1.901 40.444 38.460 0.139 0.000 1.302 39 Y HN 0.840 nan 8.280 nan 0.000 0.439 40 D N 8.435 128.904 120.400 0.116 0.000 2.485 40 D HA 0.433 5.073 4.640 -0.000 0.000 0.229 40 D C -2.180 173.902 176.300 -0.363 0.000 1.101 40 D CA -2.621 51.254 54.000 -0.208 0.000 0.906 40 D CB 1.695 42.533 40.800 0.063 0.000 1.019 40 D HN 0.350 nan 8.370 nan 0.000 0.516 41 P HA -0.152 nan 4.420 nan 0.000 0.219 41 P C 0.433 177.622 177.300 -0.184 0.000 1.145 41 P CA 1.144 63.956 63.100 -0.480 0.000 0.813 41 P CB 0.195 31.729 31.700 -0.276 0.000 0.771 42 R N -1.557 118.807 120.500 -0.227 0.000 2.509 42 R HA 0.168 4.508 4.340 -0.000 0.000 0.300 42 R C -0.122 175.988 176.300 -0.317 0.000 0.985 42 R CA -0.433 55.536 56.100 -0.218 0.000 1.092 42 R CB 0.039 30.255 30.300 -0.139 0.000 1.237 42 R HN -0.037 nan 8.270 nan 0.000 0.546 43 K N 1.089 121.218 120.400 -0.452 0.000 4.116 43 K HA -0.183 4.137 4.320 -0.000 0.000 0.277 43 K C 0.669 177.084 176.600 -0.307 0.000 0.835 43 K CA 1.252 57.133 56.287 -0.677 0.000 0.740 43 K CB -1.902 29.676 32.500 -1.536 0.000 1.714 43 K HN 0.407 nan 8.250 nan 0.000 0.433 44 T N -3.085 111.407 114.554 -0.103 0.000 3.129 44 T HA 0.047 4.397 4.350 -0.000 0.000 0.251 44 T C 0.701 175.415 174.700 0.024 0.000 1.117 44 T CA 0.464 62.546 62.100 -0.030 0.000 1.034 44 T CB -0.081 68.806 68.868 0.032 0.000 0.968 44 T HN 0.638 nan 8.240 nan 0.000 0.526 45 T N -1.769 112.825 114.554 0.067 0.000 2.932 45 T HA 0.479 4.829 4.350 -0.000 0.000 0.318 45 T C -2.487 172.350 174.700 0.228 0.000 1.265 45 T CA -1.479 60.699 62.100 0.130 0.000 1.036 45 T CB 2.169 71.136 68.868 0.164 0.000 1.209 45 T HN -0.251 nan 8.240 nan 0.000 0.484 46 P HA -0.095 nan 4.420 nan 0.000 0.217 46 P C 0.243 177.770 177.300 0.379 0.000 1.148 46 P CA 1.200 64.467 63.100 0.278 0.000 0.834 46 P CB -0.028 31.773 31.700 0.167 0.000 0.783 47 D N 0.398 120.989 120.400 0.319 0.000 2.564 47 D HA 0.042 4.682 4.640 -0.000 0.000 0.226 47 D C 0.152 176.703 176.300 0.419 0.000 1.149 47 D CA -0.805 53.365 54.000 0.283 0.000 0.994 47 D CB -0.540 40.403 40.800 0.240 0.000 1.029 47 D HN 0.249 nan 8.370 nan 0.000 0.517 48 W N 4.224 125.631 121.300 0.179 0.000 2.616 48 W HA 0.480 5.140 4.660 -0.000 0.000 0.419 48 W C -0.996 175.651 176.519 0.213 0.000 0.835 48 W CA -1.036 56.446 57.345 0.228 0.000 2.483 48 W CB -0.535 29.028 29.460 0.171 0.000 1.289 48 W HN 0.167 nan 8.180 nan 0.000 0.755 49 L N 1.835 122.953 121.223 -0.175 0.000 3.566 49 L HA 0.235 4.575 4.340 -0.000 0.000 0.216 49 L C -0.678 175.885 176.870 -0.511 0.000 1.010 49 L CA -0.465 54.149 54.840 -0.376 0.000 1.341 49 L CB -0.151 41.594 42.059 -0.523 0.000 1.688 49 L HN 0.092 nan 8.230 nan 0.000 0.708 50 K N 1.681 121.581 120.400 -0.834 0.000 2.098 50 K HA 0.754 5.074 4.320 -0.000 0.000 0.257 50 K C -0.328 176.028 176.600 -0.406 0.000 0.999 50 K CA -0.214 55.722 56.287 -0.585 0.000 0.924 50 K CB 1.607 33.711 32.500 -0.661 0.000 1.028 50 K HN 0.321 nan 8.250 nan 0.000 0.466 51 V N 0.964 120.735 119.914 -0.237 0.000 3.309 51 V HA -0.045 4.075 4.120 -0.000 0.000 0.268 51 V C -0.351 175.689 176.094 -0.090 0.000 1.631 51 V CA 0.299 62.500 62.300 -0.165 0.000 1.018 51 V CB 0.096 31.812 31.823 -0.178 0.000 0.841 51 V HN 1.155 nan 8.190 nan 0.000 0.418 52 D N 1.660 122.016 120.400 -0.073 0.000 2.735 52 D HA -0.182 4.458 4.640 -0.000 0.000 0.235 52 D C 1.290 177.571 176.300 -0.031 0.000 1.175 52 D CA 0.838 54.821 54.000 -0.029 0.000 0.683 52 D CB -0.264 40.545 40.800 0.015 0.000 1.008 52 D HN 0.610 nan 8.370 nan 0.000 0.416 53 V N 0.279 120.153 119.914 -0.066 0.000 2.527 53 V HA -0.326 3.794 4.120 -0.000 0.000 0.255 53 V C 2.175 178.240 176.094 -0.049 0.000 1.081 53 V CA 2.642 64.891 62.300 -0.085 0.000 1.092 53 V CB -0.312 31.446 31.823 -0.109 0.000 0.673 53 V HN 0.436 nan 8.190 nan 0.000 0.470 54 E N 1.543 121.726 120.200 -0.028 0.000 2.026 54 E HA -0.262 4.088 4.350 -0.000 0.000 0.206 54 E C 2.328 178.939 176.600 0.018 0.000 1.028 54 E CA 2.350 58.742 56.400 -0.013 0.000 0.845 54 E CB -0.637 29.054 29.700 -0.015 0.000 0.772 54 E HN 0.568 nan 8.360 nan 0.000 0.462 55 R N 0.343 120.872 120.500 0.047 0.000 2.096 55 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 55 R C 2.348 178.765 176.300 0.195 0.000 1.139 55 R CA 1.359 57.530 56.100 0.118 0.000 0.952 55 R CB -1.246 29.162 30.300 0.181 0.000 0.854 55 R HN 0.381 nan 8.270 nan 0.000 0.436 56 A N 1.658 124.570 122.820 0.154 0.000 1.863 56 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 56 A C 2.241 179.882 177.584 0.096 0.000 1.233 56 A CA 2.298 54.416 52.037 0.135 0.000 0.655 56 A CB -0.787 18.201 19.000 -0.020 0.000 0.839 56 A HN 0.358 nan 8.150 nan 0.000 0.454 57 R N -2.123 118.382 120.500 0.007 0.000 2.153 57 R HA -0.245 4.095 4.340 -0.000 0.000 0.252 57 R C 2.159 178.465 176.300 0.010 0.000 1.158 57 R CA 1.999 58.094 56.100 -0.009 0.000 0.975 57 R CB -0.710 29.576 30.300 -0.023 0.000 0.871 57 R HN 0.807 nan 8.270 nan 0.000 0.450 58 Y N -0.130 120.114 120.300 -0.094 0.000 2.089 58 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 58 Y C 1.980 177.760 175.900 -0.201 0.000 1.139 58 Y CA 1.587 59.559 58.100 -0.212 0.000 1.123 58 Y CB -0.430 37.792 38.460 -0.396 0.000 0.980 58 Y HN 0.045 nan 8.280 nan 0.000 0.493 59 W N 0.739 121.866 121.300 -0.289 0.000 2.317 59 W HA -0.269 4.391 4.660 -0.000 0.000 0.318 59 W C 2.365 178.724 176.519 -0.268 0.000 1.227 59 W CA 1.549 58.681 57.345 -0.355 0.000 1.269 59 W CB -0.690 28.725 29.460 -0.076 0.000 1.155 59 W HN 0.108 nan 8.180 nan 0.000 0.484 60 L N 0.461 121.742 121.223 0.096 0.000 2.129 60 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 60 L C 2.557 179.416 176.870 -0.020 0.000 1.087 60 L CA 1.642 56.518 54.840 0.059 0.000 0.757 60 L CB -1.200 40.904 42.059 0.075 0.000 0.896 60 L HN 0.063 nan 8.230 nan 0.000 0.434 61 S N -0.568 115.064 115.700 -0.114 0.000 2.595 61 S HA -0.031 4.439 4.470 -0.000 0.000 0.235 61 S C 0.840 175.343 174.600 -0.162 0.000 0.974 61 S CA 0.633 58.756 58.200 -0.128 0.000 0.942 61 S CB -0.266 62.851 63.200 -0.139 0.000 0.766 61 S HN 0.249 nan 8.310 nan 0.000 0.536 62 V N -1.859 117.953 119.914 -0.169 0.000 2.965 62 V HA 0.703 4.823 4.120 -0.000 0.000 0.403 62 V C 1.066 177.161 176.094 0.002 0.000 1.393 62 V CA -0.518 61.718 62.300 -0.107 0.000 1.554 62 V CB -0.589 31.114 31.823 -0.200 0.000 1.360 62 V HN 0.475 nan 8.190 nan 0.000 0.657 63 G N 0.625 109.436 108.800 0.018 0.000 2.179 63 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.260 63 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.260 63 G C 0.524 175.457 174.900 0.056 0.000 0.977 63 G CA 0.250 45.373 45.100 0.039 0.000 0.641 63 G HN 1.730 nan 8.290 nan 0.000 0.533 64 A N -0.487 122.386 122.820 0.088 0.000 2.511 64 A HA 0.600 4.920 4.320 -0.000 0.000 0.242 64 A C 0.389 178.007 177.584 0.055 0.000 1.069 64 A CA 1.083 53.164 52.037 0.073 0.000 0.763 64 A CB 0.511 19.592 19.000 0.136 0.000 1.001 64 A HN 0.753 nan 8.150 nan 0.000 0.498 65 Q N 2.384 122.202 119.800 0.031 0.000 2.347 65 Q HA 0.391 4.731 4.340 -0.000 0.000 0.265 65 Q C -2.601 173.416 176.000 0.030 0.000 1.024 65 Q CA -2.026 53.797 55.803 0.035 0.000 0.731 65 Q CB 2.121 30.871 28.738 0.021 0.000 1.245 65 Q HN 0.566 nan 8.270 nan 0.000 0.472 66 P HA -0.013 nan 4.420 nan 0.000 0.268 66 P C -0.374 176.944 177.300 0.029 0.000 1.205 66 P CA -0.055 63.075 63.100 0.050 0.000 0.771 66 P CB 0.937 32.699 31.700 0.105 0.000 0.858 67 T N 1.978 116.543 114.554 0.018 0.000 2.701 67 T HA 0.005 4.355 4.350 -0.000 0.000 0.303 67 T C 1.258 175.962 174.700 0.005 0.000 1.030 67 T CA 0.018 62.123 62.100 0.009 0.000 1.010 67 T CB 0.128 69.000 68.868 0.006 0.000 1.007 67 T HN 0.414 nan 8.240 nan 0.000 0.532 68 D N 0.948 121.346 120.400 -0.005 0.000 2.077 68 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 68 D C 2.334 178.623 176.300 -0.018 0.000 0.983 68 D CA 1.406 55.399 54.000 -0.012 0.000 0.841 68 D CB -0.828 39.961 40.800 -0.017 0.000 0.992 68 D HN 0.511 nan 8.370 nan 0.000 0.450 69 T N 1.163 115.700 114.554 -0.029 0.000 2.751 69 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 69 T C 1.843 176.499 174.700 -0.073 0.000 1.045 69 T CA 1.686 63.753 62.100 -0.055 0.000 1.142 69 T CB -0.324 68.507 68.868 -0.063 0.000 0.851 69 T HN 0.231 nan 8.240 nan 0.000 0.474 70 A N 1.467 124.263 122.820 -0.039 0.000 1.855 70 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 70 A C 2.285 179.866 177.584 -0.005 0.000 1.191 70 A CA 1.760 53.777 52.037 -0.032 0.000 0.613 70 A CB -0.629 18.371 19.000 0.000 0.000 0.829 70 A HN 0.454 nan 8.150 nan 0.000 0.442 71 R N -0.331 120.197 120.500 0.048 0.000 2.127 71 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 71 R C 2.385 178.762 176.300 0.129 0.000 1.134 71 R CA 1.634 57.827 56.100 0.155 0.000 0.975 71 R CB -0.317 30.049 30.300 0.110 0.000 0.865 71 R HN 0.571 nan 8.270 nan 0.000 0.447 72 R N 0.558 121.065 120.500 0.013 0.000 2.083 72 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 72 R C 2.228 178.486 176.300 -0.071 0.000 1.137 72 R CA 1.734 57.817 56.100 -0.027 0.000 0.951 72 R CB -0.268 29.993 30.300 -0.065 0.000 0.851 72 R HN 0.293 nan 8.270 nan 0.000 0.434 73 L N 0.564 121.696 121.223 -0.151 0.000 2.109 73 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 73 L C 2.481 179.250 176.870 -0.169 0.000 1.086 73 L CA 0.667 55.356 54.840 -0.252 0.000 0.760 73 L CB -0.388 41.438 42.059 -0.388 0.000 0.910 73 L HN 0.239 nan 8.230 nan 0.000 0.437 74 L N -0.197 120.972 121.223 -0.091 0.000 1.976 74 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 74 L C 2.850 179.656 176.870 -0.106 0.000 1.071 74 L CA 1.602 56.367 54.840 -0.126 0.000 0.746 74 L CB -0.724 41.257 42.059 -0.130 0.000 0.890 74 L HN 0.318 nan 8.230 nan 0.000 0.432 75 R N 0.009 120.600 120.500 0.152 0.000 2.096 75 R HA -0.227 4.113 4.340 -0.000 0.000 0.240 75 R C 2.348 178.677 176.300 0.048 0.000 1.139 75 R CA 1.601 57.873 56.100 0.287 0.000 0.952 75 R CB -0.252 30.257 30.300 0.349 0.000 0.854 75 R HN 0.378 nan 8.270 nan 0.000 0.436 76 Q N -0.401 119.386 119.800 -0.021 0.000 2.242 76 Q HA -0.172 4.168 4.340 -0.000 0.000 0.211 76 Q C 0.582 176.507 176.000 -0.124 0.000 0.992 76 Q CA 1.775 57.523 55.803 -0.091 0.000 0.889 76 Q CB -0.029 28.610 28.738 -0.165 0.000 0.913 76 Q HN 0.447 nan 8.270 nan 0.000 0.422 77 A N -0.681 122.054 122.820 -0.141 0.000 2.842 77 A HA 0.426 4.746 4.320 -0.000 0.000 0.298 77 A C 0.840 178.349 177.584 -0.125 0.000 1.293 77 A CA 0.390 52.335 52.037 -0.153 0.000 0.959 77 A CB -0.270 18.618 19.000 -0.187 0.000 1.119 77 A HN 0.320 nan 8.150 nan 0.000 0.564 78 G N -0.625 108.125 108.800 -0.083 0.000 2.421 78 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.300 78 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.300 78 G C 0.765 175.591 174.900 -0.125 0.000 0.974 78 G CA 0.560 45.624 45.100 -0.060 0.000 1.062 78 G HN 0.752 nan 8.290 nan 0.000 0.514 79 V N -1.452 118.311 119.914 -0.252 0.000 2.809 79 V HA 0.007 4.127 4.120 -0.000 0.000 0.256 79 V C 2.205 177.979 176.094 -0.533 0.000 1.080 79 V CA 2.130 64.154 62.300 -0.459 0.000 1.102 79 V CB -0.466 30.915 31.823 -0.737 0.000 0.705 79 V HN 0.541 nan 8.190 nan 0.000 0.475 80 F N -0.772 119.161 119.950 -0.027 0.000 2.559 80 F HA 0.288 4.815 4.527 -0.000 0.000 0.286 80 F C 1.409 177.197 175.800 -0.020 0.000 1.108 80 F CA -0.444 57.544 58.000 -0.021 0.000 1.436 80 F CB 0.036 39.022 39.000 -0.024 0.000 1.130 80 F HN -0.147 nan 8.300 nan 0.000 0.584 81 R N 3.163 123.745 120.500 0.137 0.000 2.526 81 R HA -0.130 4.210 4.340 -0.000 0.000 0.319 81 R C 0.857 177.186 176.300 0.048 0.000 0.888 81 R CA 0.360 56.504 56.100 0.072 0.000 1.127 81 R CB 0.183 30.503 30.300 0.033 0.000 0.888 81 R HN 0.497 nan 8.270 nan 0.000 0.410 82 Q N 2.445 122.273 119.800 0.047 0.000 2.282 82 Q HA 0.045 4.385 4.340 -0.000 0.000 0.206 82 Q C -0.419 175.592 176.000 0.018 0.000 0.878 82 Q CA -0.417 55.405 55.803 0.032 0.000 0.944 82 Q CB 0.431 29.192 28.738 0.038 0.000 1.100 82 Q HN 0.521 nan 8.270 nan 0.000 0.509 83 E N 1.554 121.764 120.200 0.016 0.000 1.241 83 E HA -0.212 4.138 4.350 -0.000 0.000 0.167 83 E C 0.259 176.863 176.600 0.006 0.000 0.876 83 E CA 0.915 57.320 56.400 0.009 0.000 0.426 83 E CB -0.840 28.864 29.700 0.006 0.000 1.048 83 E HN 0.564 nan 8.360 nan 0.000 0.244 84 A N 1.854 124.678 122.820 0.007 0.000 2.379 84 A HA 0.017 4.337 4.320 -0.000 0.000 0.236 84 A C 0.818 178.405 177.584 0.004 0.000 1.272 84 A CA 0.127 52.167 52.037 0.005 0.000 0.886 84 A CB -0.219 18.785 19.000 0.006 0.000 0.962 84 A HN 0.507 nan 8.150 nan 0.000 0.504 85 R N -0.525 119.977 120.500 0.004 0.000 3.118 85 R HA -0.277 4.063 4.340 -0.000 0.000 0.238 85 R C 0.397 176.698 176.300 0.002 0.000 0.884 85 R CA 1.087 57.189 56.100 0.003 0.000 0.601 85 R CB -1.830 28.471 30.300 0.002 0.000 1.009 85 R HN 0.506 nan 8.270 nan 0.000 0.478 86 E N 1.005 121.207 120.200 0.003 0.000 2.033 86 E HA -0.010 4.340 4.350 -0.000 0.000 0.189 86 E C 2.180 178.780 176.600 0.001 0.000 0.979 86 E CA 1.647 58.049 56.400 0.002 0.000 0.802 86 E CB -0.388 29.314 29.700 0.003 0.000 0.763 86 E HN 0.480 nan 8.360 nan 0.000 0.449 87 G N 0.900 109.701 108.800 0.001 0.000 2.552 87 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 87 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 87 G C 0.809 175.709 174.900 0.000 0.000 1.240 87 G CA 1.042 46.142 45.100 0.000 0.000 0.796 87 G HN 0.499 nan 8.290 nan 0.000 0.568 88 A N 0.000 122.820 122.820 0.000 0.000 2.254 88 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 88 A CA 0.000 52.037 52.037 0.000 0.000 0.836 88 A CB 0.000 19.000 19.000 0.000 0.000 0.831 88 A HN 0.000 nan 8.150 nan 0.000 0.486