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 3oge_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 1.664 121.586 119.914 0.012 0.000 3.003 2 V HA 0.631 4.751 4.120 0.000 0.000 0.305 2 V C -0.334 175.749 176.094 -0.018 0.000 1.078 2 V CA 0.288 62.578 62.300 -0.016 0.000 1.083 2 V CB 1.102 32.915 31.823 -0.017 0.000 1.039 2 V HN 0.936 nan 8.190 nan 0.000 0.481 3 K N 3.606 123.974 120.400 -0.054 0.000 2.499 3 K HA 0.612 4.932 4.320 0.000 0.000 0.277 3 K C -1.921 174.641 176.600 -0.063 0.000 1.025 3 K CA -0.859 55.409 56.287 -0.032 0.000 0.900 3 K CB 2.126 34.620 32.500 -0.009 0.000 1.494 3 K HN 0.527 nan 8.250 nan 0.000 0.442 4 I N 2.030 122.589 120.570 -0.018 0.000 2.418 4 I HA 0.441 4.611 4.170 0.000 0.000 0.287 4 I C -0.322 175.802 176.117 0.012 0.000 1.008 4 I CA -0.277 61.012 61.300 -0.017 0.000 1.104 4 I CB 1.553 39.566 38.000 0.021 0.000 1.264 4 I HN 0.592 nan 8.210 nan 0.000 0.438 5 R N 4.033 124.542 120.500 0.015 0.000 2.826 5 R HA 0.653 4.994 4.340 0.000 0.000 0.269 5 R C -1.900 174.448 176.300 0.080 0.000 1.031 5 R CA -1.071 55.055 56.100 0.044 0.000 0.900 5 R CB 0.775 31.099 30.300 0.040 0.000 1.318 5 R HN 0.187 nan 8.270 nan 0.000 0.447 6 L N 1.639 122.931 121.223 0.114 0.000 2.259 6 L HA 0.493 4.833 4.340 0.000 0.000 0.288 6 L C -0.324 176.700 176.870 0.258 0.000 1.051 6 L CA -0.159 54.807 54.840 0.211 0.000 0.824 6 L CB 1.062 43.233 42.059 0.186 0.000 1.206 6 L HN 0.794 nan 8.230 nan 0.000 0.429 7 A N 5.430 128.413 122.820 0.271 0.000 2.343 7 A HA 0.386 4.706 4.320 0.000 0.000 0.305 7 A C 0.561 178.259 177.584 0.190 0.000 1.308 7 A CA -0.481 51.694 52.037 0.230 0.000 0.949 7 A CB -0.078 19.156 19.000 0.391 0.000 1.148 7 A HN 0.683 nan 8.150 nan 0.000 0.545 8 R N 1.836 122.268 120.500 -0.114 0.000 2.694 8 R HA 0.527 4.867 4.340 0.000 0.000 0.268 8 R C -1.255 174.682 176.300 -0.605 0.000 1.061 8 R CA 0.537 56.430 56.100 -0.344 0.000 1.133 8 R CB 0.294 30.345 30.300 -0.416 0.000 1.020 8 R HN 0.595 nan 8.270 nan 0.000 0.475 9 F N -0.778 119.063 119.950 -0.181 0.000 2.789 9 F HA 0.436 4.963 4.527 0.000 0.000 0.319 9 F C 0.389 176.148 175.800 -0.070 0.000 1.168 9 F CA 0.148 58.098 58.000 -0.082 0.000 0.934 9 F CB 1.382 40.364 39.000 -0.030 0.000 1.375 9 F HN 0.830 nan 8.300 nan 0.000 0.480 10 G N 1.050 109.933 108.800 0.139 0.000 2.825 10 G HA2 -0.064 3.896 3.960 0.000 0.000 0.684 10 G HA3 -0.064 3.896 3.960 0.000 0.000 0.684 10 G C -0.424 174.491 174.900 0.026 0.000 1.528 10 G CA -0.657 44.464 45.100 0.035 0.000 0.963 10 G HN 0.833 nan 8.290 nan 0.000 0.577 11 S N 0.397 116.107 115.700 0.017 0.000 2.540 11 S HA 0.064 4.534 4.470 0.000 0.000 0.272 11 S C 1.093 175.684 174.600 -0.016 0.000 1.357 11 S CA 0.731 58.932 58.200 0.002 0.000 1.011 11 S CB 0.440 63.652 63.200 0.021 0.000 0.852 11 S HN 0.862 nan 8.310 nan 0.000 0.535 12 K N 0.935 121.296 120.400 -0.065 0.000 2.448 12 K HA -0.074 4.247 4.320 0.000 0.000 0.278 12 K C -0.113 176.428 176.600 -0.097 0.000 1.009 12 K CA 0.083 56.269 56.287 -0.167 0.000 0.995 12 K CB -0.029 32.313 32.500 -0.263 0.000 0.917 12 K HN 0.738 nan 8.250 nan 0.000 0.481 13 H N 0.665 119.737 119.070 0.003 0.000 3.211 13 H HA -0.181 4.375 4.556 0.000 0.000 0.240 13 H C -0.595 174.745 175.328 0.021 0.000 1.148 13 H CA 1.013 57.067 56.048 0.010 0.000 1.160 13 H CB -1.379 28.390 29.762 0.011 0.000 1.232 13 H HN 0.656 nan 8.280 nan 0.000 0.321 14 N N 0.493 119.264 118.700 0.120 0.000 2.642 14 N HA 0.188 4.928 4.740 0.000 0.000 0.308 14 N C -2.800 172.796 175.510 0.143 0.000 1.914 14 N CA -1.590 51.543 53.050 0.138 0.000 0.893 14 N CB 0.746 39.337 38.487 0.173 0.000 1.322 14 N HN 0.044 nan 8.380 nan 0.000 0.490 15 P HA -0.012 nan 4.420 nan 0.000 0.268 15 P C -0.575 176.613 177.300 -0.187 0.000 1.189 15 P CA 0.829 63.837 63.100 -0.154 0.000 0.771 15 P CB 0.357 32.012 31.700 -0.075 0.000 0.822 16 H N -0.868 118.037 119.070 -0.275 0.000 3.681 16 H HA 0.174 4.730 4.556 0.000 0.000 0.204 16 H C -0.494 174.874 175.328 0.066 0.000 1.268 16 H CA -0.287 55.742 56.048 -0.031 0.000 1.259 16 H CB -0.887 28.896 29.762 0.035 0.000 2.725 16 H HN 0.284 nan 8.280 nan 0.000 0.526 17 Y N 0.534 120.919 120.300 0.140 0.000 2.844 17 Y HA -0.037 4.513 4.550 0.000 0.000 0.350 17 Y C 1.065 177.133 175.900 0.280 0.000 1.277 17 Y CA 0.597 58.828 58.100 0.217 0.000 1.478 17 Y CB 0.430 38.942 38.460 0.087 0.000 1.346 17 Y HN 0.247 nan 8.280 nan 0.000 0.660 18 R N 1.589 122.369 120.500 0.467 0.000 2.561 18 R HA 0.407 4.747 4.340 0.000 0.000 0.297 18 R C -1.567 174.838 176.300 0.176 0.000 0.969 18 R CA -0.900 55.357 56.100 0.263 0.000 0.879 18 R CB 0.865 31.240 30.300 0.124 0.000 1.178 18 R HN 0.509 nan 8.270 nan 0.000 0.445 19 I N 5.288 125.924 120.570 0.109 0.000 2.389 19 I HA 0.144 4.315 4.170 0.000 0.000 0.295 19 I C 0.082 176.160 176.117 -0.065 0.000 1.117 19 I CA 0.226 61.553 61.300 0.044 0.000 1.317 19 I CB 0.294 38.312 38.000 0.030 0.000 1.431 19 I HN 0.270 nan 8.210 nan 0.000 0.521 20 V N 7.767 127.628 119.914 -0.088 0.000 3.078 20 V HA 0.606 4.726 4.120 0.000 0.000 0.311 20 V C -0.799 175.211 176.094 -0.140 0.000 1.138 20 V CA -0.706 61.474 62.300 -0.199 0.000 1.007 20 V CB 3.031 34.597 31.823 -0.429 0.000 1.045 20 V HN 0.389 nan 8.190 nan 0.000 0.432 21 V N 2.531 122.314 119.914 -0.219 0.000 2.394 21 V HA 0.982 5.102 4.120 0.000 0.000 0.282 21 V C -0.174 175.787 176.094 -0.222 0.000 1.031 21 V CA 0.441 62.552 62.300 -0.315 0.000 0.881 21 V CB 0.643 32.005 31.823 -0.768 0.000 0.982 21 V HN 1.192 nan 8.190 nan 0.000 0.451 22 T N 0.248 114.717 114.554 -0.141 0.000 2.754 22 T HA 0.433 4.783 4.350 0.000 0.000 0.296 22 T C -0.947 173.718 174.700 -0.060 0.000 1.205 22 T CA -0.614 61.445 62.100 -0.069 0.000 1.009 22 T CB 1.872 70.746 68.868 0.009 0.000 1.368 22 T HN 0.804 nan 8.240 nan 0.000 0.509 23 D N 0.210 120.594 120.400 -0.028 0.000 2.317 23 D HA 0.360 5.000 4.640 0.000 0.000 0.252 23 D C 1.593 177.891 176.300 -0.003 0.000 1.174 23 D CA 0.070 54.063 54.000 -0.013 0.000 0.866 23 D CB 1.625 42.423 40.800 -0.003 0.000 1.127 23 D HN 0.771 nan 8.370 nan 0.000 0.467 24 A N 5.035 127.855 122.820 -0.001 0.000 2.117 24 A HA -0.252 4.068 4.320 0.000 0.000 0.224 24 A C 1.769 179.357 177.584 0.007 0.000 1.167 24 A CA 1.449 53.489 52.037 0.005 0.000 0.664 24 A CB -0.228 18.776 19.000 0.007 0.000 0.811 24 A HN 0.711 nan 8.150 nan 0.000 0.470 25 R N -1.329 119.175 120.500 0.006 0.000 2.359 25 R HA 0.164 4.504 4.340 0.000 0.000 0.231 25 R C 0.347 176.651 176.300 0.006 0.000 0.913 25 R CA -0.435 55.669 56.100 0.006 0.000 1.075 25 R CB 0.232 30.535 30.300 0.006 0.000 1.087 25 R HN 0.240 nan 8.270 nan 0.000 0.515 26 R N 2.691 123.196 120.500 0.009 0.000 2.707 26 R HA 0.077 4.417 4.340 0.000 0.000 0.270 26 R C 0.217 176.523 176.300 0.010 0.000 1.083 26 R CA 0.075 56.182 56.100 0.011 0.000 1.182 26 R CB 0.568 30.879 30.300 0.020 0.000 1.084 26 R HN 0.146 nan 8.270 nan 0.000 0.528 27 K N 1.621 122.025 120.400 0.006 0.000 2.205 27 K HA 0.152 4.473 4.320 0.000 0.000 0.279 27 K C 0.786 177.387 176.600 0.003 0.000 1.027 27 K CA -0.535 55.752 56.287 -0.000 0.000 0.932 27 K CB 1.559 34.054 32.500 -0.010 0.000 1.032 27 K HN 0.476 nan 8.250 nan 0.000 0.466 28 R N 1.811 122.311 120.500 -0.001 0.000 2.344 28 R HA -0.263 4.077 4.340 0.000 0.000 0.216 28 R C 0.185 176.479 176.300 -0.010 0.000 1.089 28 R CA 2.718 58.818 56.100 0.001 0.000 0.804 28 R CB -0.480 29.810 30.300 -0.017 0.000 0.929 28 R HN 0.807 nan 8.270 nan 0.000 0.393 29 D N 0.438 120.791 120.400 -0.078 0.000 2.826 29 D HA 0.125 4.765 4.640 0.000 0.000 0.247 29 D C 0.381 176.659 176.300 -0.035 0.000 1.238 29 D CA 0.821 54.735 54.000 -0.143 0.000 0.894 29 D CB -0.169 40.446 40.800 -0.308 0.000 1.100 29 D HN 0.484 nan 8.370 nan 0.000 0.453 30 G N 0.124 108.941 108.800 0.028 0.000 2.546 30 G HA2 0.103 4.063 3.960 0.000 0.000 0.239 30 G HA3 0.103 4.063 3.960 0.000 0.000 0.239 30 G C -0.036 174.886 174.900 0.036 0.000 1.476 30 G CA -0.629 44.487 45.100 0.026 0.000 1.064 30 G HN 0.175 nan 8.290 nan 0.000 0.561 31 K N 0.002 120.403 120.400 0.002 0.000 2.227 31 K HA 0.374 4.694 4.320 0.000 0.000 0.280 31 K C -1.112 175.494 176.600 0.009 0.000 1.041 31 K CA -0.559 55.692 56.287 -0.059 0.000 0.905 31 K CB 0.507 32.971 32.500 -0.061 0.000 1.068 31 K HN 0.540 nan 8.250 nan 0.000 0.470 32 Y N 3.653 123.968 120.300 0.024 0.000 2.360 32 Y HA 0.306 4.857 4.550 0.000 0.000 0.337 32 Y C 0.733 176.619 175.900 -0.023 0.000 1.039 32 Y CA -1.484 56.617 58.100 0.001 0.000 1.109 32 Y CB 0.689 39.168 38.460 0.031 0.000 1.201 32 Y HN 0.359 nan 8.280 nan 0.000 0.458 33 I N 1.316 121.975 120.570 0.149 0.000 2.127 33 I HA -0.154 4.016 4.170 0.000 0.000 0.241 33 I C 0.791 177.002 176.117 0.157 0.000 1.075 33 I CA 1.413 62.746 61.300 0.055 0.000 1.334 33 I CB -0.870 37.041 38.000 -0.148 0.000 1.040 33 I HN 0.903 nan 8.210 nan 0.000 0.405 34 E N 0.593 120.878 120.200 0.142 0.000 2.354 34 E HA 0.176 4.526 4.350 0.000 0.000 0.283 34 E C -0.922 175.691 176.600 0.022 0.000 0.938 34 E CA -0.626 55.889 56.400 0.192 0.000 0.777 34 E CB 2.089 31.951 29.700 0.269 0.000 1.222 34 E HN 0.075 nan 8.360 nan 0.000 0.423 35 K N 5.034 125.423 120.400 -0.020 0.000 2.205 35 K HA 0.325 4.645 4.320 0.000 0.000 0.279 35 K C 0.460 177.043 176.600 -0.028 0.000 1.027 35 K CA -0.231 55.922 56.287 -0.224 0.000 0.932 35 K CB 0.455 32.789 32.500 -0.276 0.000 1.032 35 K HN 0.593 nan 8.250 nan 0.000 0.466 36 I N 0.406 120.957 120.570 -0.031 0.000 3.376 36 I HA 0.469 4.639 4.170 0.000 0.000 0.326 36 I C -0.064 176.051 176.117 -0.003 0.000 1.538 36 I CA -0.558 60.760 61.300 0.029 0.000 0.989 36 I CB 0.899 38.953 38.000 0.090 0.000 1.413 36 I HN 0.760 nan 8.210 nan 0.000 0.547 37 G N 1.414 110.218 108.800 0.007 0.000 2.359 37 G HA2 0.334 4.294 3.960 0.000 0.000 0.293 37 G HA3 0.334 4.294 3.960 0.000 0.000 0.293 37 G C -1.908 173.061 174.900 0.115 0.000 1.300 37 G CA -0.301 44.781 45.100 -0.031 0.000 0.888 37 G HN 0.474 nan 8.290 nan 0.000 0.541 38 Y N -2.349 117.970 120.300 0.031 0.000 2.670 38 Y HA 0.851 5.401 4.550 0.000 0.000 0.334 38 Y C -1.321 174.694 175.900 0.192 0.000 1.185 38 Y CA -1.905 56.251 58.100 0.094 0.000 1.053 38 Y CB 2.002 40.500 38.460 0.064 0.000 1.298 38 Y HN 1.421 nan 8.280 nan 0.000 0.459 39 Y N 1.513 121.966 120.300 0.256 0.000 2.313 39 Y HA 0.401 4.951 4.550 0.000 0.000 0.320 39 Y C -2.209 173.866 175.900 0.293 0.000 1.171 39 Y CA -2.044 56.160 58.100 0.172 0.000 1.093 39 Y CB 1.606 40.103 38.460 0.060 0.000 1.224 39 Y HN 0.829 nan 8.280 nan 0.000 0.421 40 D N 9.097 129.691 120.400 0.324 0.000 2.443 40 D HA 0.393 5.033 4.640 0.000 0.000 0.221 40 D C -1.917 174.445 176.300 0.103 0.000 1.097 40 D CA -2.570 51.449 54.000 0.031 0.000 0.865 40 D CB 1.694 42.580 40.800 0.143 0.000 1.034 40 D HN 0.375 nan 8.370 nan 0.000 0.511 41 P HA -0.115 nan 4.420 nan 0.000 0.229 41 P C 0.687 178.048 177.300 0.101 0.000 1.150 41 P CA 0.624 63.766 63.100 0.069 0.000 0.765 41 P CB 0.328 31.997 31.700 -0.052 0.000 0.783 42 R N -0.045 120.462 120.500 0.011 0.000 2.290 42 R HA 0.104 4.444 4.340 0.000 0.000 0.197 42 R C 0.668 176.906 176.300 -0.102 0.000 0.913 42 R CA -0.054 56.021 56.100 -0.041 0.000 1.040 42 R CB -0.239 30.034 30.300 -0.044 0.000 0.992 42 R HN 0.024 nan 8.270 nan 0.000 0.500 43 K N 0.458 120.820 120.400 -0.064 0.000 2.914 43 K HA -0.168 4.153 4.320 0.000 0.000 0.253 43 K C 0.574 177.123 176.600 -0.086 0.000 0.986 43 K CA 1.515 57.703 56.287 -0.165 0.000 0.730 43 K CB -2.583 29.337 32.500 -0.968 0.000 1.228 43 K HN 0.421 nan 8.250 nan 0.000 0.483 44 T N -2.622 111.923 114.554 -0.015 0.000 3.541 44 T HA 0.063 4.413 4.350 0.000 0.000 0.255 44 T C 0.263 175.000 174.700 0.061 0.000 1.158 44 T CA 0.227 62.332 62.100 0.009 0.000 1.000 44 T CB -0.149 68.731 68.868 0.019 0.000 1.008 44 T HN 0.224 nan 8.240 nan 0.000 0.568 45 T N 2.931 117.546 114.554 0.102 0.000 2.952 45 T HA 0.415 4.765 4.350 0.000 0.000 0.305 45 T C -2.411 172.402 174.700 0.189 0.000 1.064 45 T CA -1.357 60.830 62.100 0.145 0.000 1.008 45 T CB 2.378 71.361 68.868 0.192 0.000 1.078 45 T HN -0.187 nan 8.240 nan 0.000 0.459 46 P HA 0.045 nan 4.420 nan 0.000 0.249 46 P C -0.537 176.925 177.300 0.271 0.000 1.227 46 P CA 0.734 63.945 63.100 0.185 0.000 0.753 46 P CB -0.100 31.673 31.700 0.122 0.000 0.966 47 D N -0.899 119.695 120.400 0.323 0.000 2.846 47 D HA 0.050 4.690 4.640 0.000 0.000 0.279 47 D C 1.042 177.550 176.300 0.348 0.000 1.222 47 D CA -0.534 53.637 54.000 0.284 0.000 0.769 47 D CB 0.043 40.956 40.800 0.188 0.000 1.299 47 D HN 0.061 nan 8.370 nan 0.000 0.537 48 W N 0.592 121.968 121.300 0.127 0.000 2.444 48 W HA 0.182 4.842 4.660 0.000 0.000 0.308 48 W C 0.238 176.882 176.519 0.209 0.000 1.183 48 W CA 0.138 57.597 57.345 0.190 0.000 1.340 48 W CB -1.001 28.573 29.460 0.191 0.000 1.138 48 W HN 0.159 nan 8.180 nan 0.000 0.510 49 L N 2.027 122.902 121.223 -0.581 0.000 2.399 49 L HA 0.578 4.918 4.340 0.000 0.000 0.265 49 L C -0.131 176.427 176.870 -0.520 0.000 1.089 49 L CA -0.790 53.707 54.840 -0.572 0.000 0.802 49 L CB 0.982 42.446 42.059 -0.992 0.000 1.180 49 L HN 0.027 nan 8.230 nan 0.000 0.454 50 K N 2.828 122.926 120.400 -0.502 0.000 2.622 50 K HA 0.410 4.730 4.320 0.000 0.000 0.263 50 K C -2.448 173.913 176.600 -0.397 0.000 0.947 50 K CA -0.413 55.580 56.287 -0.490 0.000 0.885 50 K CB 1.180 33.281 32.500 -0.665 0.000 1.362 50 K HN 0.378 nan 8.250 nan 0.000 0.413 51 V N 3.656 123.415 119.914 -0.259 0.000 2.675 51 V HA 0.115 4.235 4.120 0.000 0.000 0.266 51 V C -0.501 175.523 176.094 -0.117 0.000 0.974 51 V CA -1.055 61.143 62.300 -0.170 0.000 0.890 51 V CB 1.318 33.044 31.823 -0.163 0.000 1.055 51 V HN 0.793 nan 8.190 nan 0.000 0.477 52 D N 2.901 123.256 120.400 -0.075 0.000 2.531 52 D HA 0.022 4.662 4.640 0.000 0.000 0.239 52 D C 1.110 177.384 176.300 -0.044 0.000 1.144 52 D CA 0.880 54.853 54.000 -0.044 0.000 0.869 52 D CB 2.010 42.806 40.800 -0.006 0.000 1.160 52 D HN 0.469 nan 8.370 nan 0.000 0.484 53 V N 1.568 121.446 119.914 -0.059 0.000 3.085 53 V HA 0.072 4.192 4.120 0.000 0.000 0.245 53 V C 1.972 178.032 176.094 -0.057 0.000 1.114 53 V CA 0.118 62.371 62.300 -0.078 0.000 1.108 53 V CB -0.153 31.606 31.823 -0.107 0.000 0.798 53 V HN 0.368 nan 8.190 nan 0.000 0.471 54 E N 1.374 121.547 120.200 -0.045 0.000 2.097 54 E HA -0.207 4.143 4.350 0.000 0.000 0.196 54 E C 2.396 178.982 176.600 -0.024 0.000 1.000 54 E CA 1.704 58.081 56.400 -0.039 0.000 0.804 54 E CB -0.192 29.483 29.700 -0.042 0.000 0.740 54 E HN 0.580 nan 8.360 nan 0.000 0.454 55 R N -0.070 120.427 120.500 -0.005 0.000 2.052 55 R HA 0.066 4.406 4.340 0.000 0.000 0.226 55 R C 2.385 178.766 176.300 0.134 0.000 1.145 55 R CA 0.977 57.097 56.100 0.033 0.000 0.952 55 R CB -0.875 29.480 30.300 0.092 0.000 0.847 55 R HN 0.115 nan 8.270 nan 0.000 0.431 56 A N 2.195 125.092 122.820 0.128 0.000 1.958 56 A HA -0.226 4.094 4.320 0.000 0.000 0.221 56 A C 2.216 179.835 177.584 0.058 0.000 1.178 56 A CA 1.483 53.595 52.037 0.124 0.000 0.642 56 A CB -0.422 18.578 19.000 -0.000 0.000 0.816 56 A HN 0.176 nan 8.150 nan 0.000 0.453 57 R N -1.799 118.695 120.500 -0.010 0.000 2.080 57 R HA -0.186 4.154 4.340 0.000 0.000 0.236 57 R C 2.108 178.401 176.300 -0.012 0.000 1.137 57 R CA 1.853 57.929 56.100 -0.039 0.000 0.943 57 R CB -1.182 29.088 30.300 -0.049 0.000 0.846 57 R HN 0.765 nan 8.270 nan 0.000 0.431 58 Y N 0.218 120.428 120.300 -0.151 0.000 2.070 58 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 58 Y C 2.234 177.989 175.900 -0.241 0.000 1.148 58 Y CA 1.769 59.707 58.100 -0.270 0.000 1.125 58 Y CB -0.735 37.441 38.460 -0.474 0.000 0.975 58 Y HN 0.032 nan 8.280 nan 0.000 0.492 59 W N 0.408 121.758 121.300 0.082 0.000 2.325 59 W HA -0.228 4.432 4.660 0.000 0.000 0.299 59 W C 2.257 178.714 176.519 -0.104 0.000 1.215 59 W CA 1.277 58.609 57.345 -0.022 0.000 1.244 59 W CB -0.501 29.021 29.460 0.104 0.000 1.140 59 W HN 0.127 nan 8.180 nan 0.000 0.523 60 L N 0.141 121.440 121.223 0.126 0.000 2.093 60 L HA -0.205 4.135 4.340 0.000 0.000 0.208 60 L C 2.767 179.616 176.870 -0.035 0.000 1.085 60 L CA 1.482 56.359 54.840 0.061 0.000 0.755 60 L CB -1.187 40.911 42.059 0.067 0.000 0.904 60 L HN 0.017 nan 8.230 nan 0.000 0.435 61 S N 0.326 115.945 115.700 -0.135 0.000 2.400 61 S HA -0.113 4.357 4.470 0.000 0.000 0.232 61 S C 1.117 175.594 174.600 -0.205 0.000 1.025 61 S CA 1.078 59.171 58.200 -0.178 0.000 0.993 61 S CB -0.536 62.523 63.200 -0.235 0.000 0.808 61 S HN 0.260 nan 8.310 nan 0.000 0.478 62 V N -1.125 118.623 119.914 -0.277 0.000 2.446 62 V HA 0.763 4.883 4.120 0.000 0.000 0.257 62 V C 0.594 176.656 176.094 -0.053 0.000 1.036 62 V CA -0.677 61.512 62.300 -0.185 0.000 1.196 62 V CB -0.732 30.925 31.823 -0.276 0.000 1.446 62 V HN 0.662 nan 8.190 nan 0.000 0.558 63 G N 1.425 110.216 108.800 -0.015 0.000 3.106 63 G HA2 0.292 4.252 3.960 0.000 0.000 0.352 63 G HA3 0.292 4.252 3.960 0.000 0.000 0.352 63 G C 0.228 175.172 174.900 0.072 0.000 0.563 63 G CA 0.184 45.302 45.100 0.030 0.000 0.945 63 G HN 2.374 nan 8.290 nan 0.000 0.470 64 A N 3.435 126.303 122.820 0.080 0.000 3.224 64 A HA 0.487 4.807 4.320 0.000 0.000 0.198 64 A C 0.532 178.160 177.584 0.072 0.000 1.080 64 A CA 0.335 52.426 52.037 0.091 0.000 1.184 64 A CB 0.064 19.159 19.000 0.158 0.000 1.277 64 A HN 1.374 nan 8.150 nan 0.000 0.680 65 Q N 1.095 120.928 119.800 0.056 0.000 3.042 65 Q HA 0.020 4.360 4.340 0.000 0.000 0.358 65 Q C -2.465 173.562 176.000 0.044 0.000 1.064 65 Q CA 0.196 56.028 55.803 0.048 0.000 1.188 65 Q CB -0.253 28.503 28.738 0.030 0.000 0.967 65 Q HN 0.514 nan 8.270 nan 0.000 0.414 66 P HA 0.163 nan 4.420 nan 0.000 0.290 66 P C -0.461 176.861 177.300 0.036 0.000 1.283 66 P CA -0.473 62.657 63.100 0.050 0.000 0.869 66 P CB 0.999 32.748 31.700 0.081 0.000 1.100 67 T N 0.370 114.941 114.554 0.028 0.000 2.785 67 T HA -0.040 4.310 4.350 0.000 0.000 0.341 67 T C 0.992 175.698 174.700 0.011 0.000 1.093 67 T CA 0.001 62.112 62.100 0.018 0.000 1.103 67 T CB -0.117 68.763 68.868 0.020 0.000 1.011 67 T HN 0.375 nan 8.240 nan 0.000 0.549 68 D N 0.936 121.335 120.400 -0.000 0.000 2.081 68 D HA -0.107 4.534 4.640 0.000 0.000 0.194 68 D C 2.333 178.624 176.300 -0.015 0.000 0.986 68 D CA 1.978 55.970 54.000 -0.014 0.000 0.837 68 D CB -1.193 39.597 40.800 -0.016 0.000 0.985 68 D HN 0.790 nan 8.370 nan 0.000 0.448 69 T N -0.542 114.005 114.554 -0.011 0.000 3.093 69 T HA -0.059 4.291 4.350 0.000 0.000 0.270 69 T C 1.477 176.169 174.700 -0.014 0.000 1.170 69 T CA 1.465 63.556 62.100 -0.014 0.000 1.072 69 T CB -0.156 68.705 68.868 -0.012 0.000 0.863 69 T HN 0.152 nan 8.240 nan 0.000 0.562 70 A N 1.240 124.061 122.820 0.002 0.000 1.887 70 A HA 0.270 4.590 4.320 0.000 0.000 0.210 70 A C 2.372 179.976 177.584 0.033 0.000 1.221 70 A CA 0.913 52.961 52.037 0.018 0.000 0.635 70 A CB -0.681 18.339 19.000 0.034 0.000 0.881 70 A HN 0.510 nan 8.150 nan 0.000 0.456 71 R N 0.084 120.610 120.500 0.044 0.000 2.133 71 R HA -0.226 4.114 4.340 0.000 0.000 0.247 71 R C 2.359 178.690 176.300 0.051 0.000 1.151 71 R CA 1.934 58.077 56.100 0.071 0.000 0.971 71 R CB -0.385 29.896 30.300 -0.032 0.000 0.866 71 R HN 0.548 nan 8.270 nan 0.000 0.447 72 R N 0.681 121.172 120.500 -0.015 0.000 2.113 72 R HA -0.177 4.163 4.340 0.000 0.000 0.231 72 R C 2.430 178.707 176.300 -0.038 0.000 1.129 72 R CA 2.254 58.333 56.100 -0.036 0.000 0.915 72 R CB -0.642 29.623 30.300 -0.058 0.000 0.837 72 R HN 0.324 nan 8.270 nan 0.000 0.430 73 L N 0.879 122.041 121.223 -0.102 0.000 2.151 73 L HA -0.257 4.083 4.340 0.000 0.000 0.215 73 L C 2.473 179.292 176.870 -0.085 0.000 1.084 73 L CA 1.190 55.924 54.840 -0.177 0.000 0.764 73 L CB -0.470 41.452 42.059 -0.228 0.000 0.891 73 L HN 0.297 nan 8.230 nan 0.000 0.435 74 L N -1.049 120.206 121.223 0.053 0.000 2.240 74 L HA -0.082 4.258 4.340 0.000 0.000 0.211 74 L C 2.717 179.692 176.870 0.175 0.000 1.106 74 L CA 1.070 55.955 54.840 0.076 0.000 0.793 74 L CB -0.445 41.695 42.059 0.134 0.000 0.927 74 L HN 0.139 nan 8.230 nan 0.000 0.446 75 R N -0.069 120.667 120.500 0.392 0.000 2.055 75 R HA -0.142 4.199 4.340 0.000 0.000 0.226 75 R C 2.150 178.508 176.300 0.096 0.000 1.135 75 R CA 1.143 57.459 56.100 0.360 0.000 0.959 75 R CB -0.155 30.253 30.300 0.180 0.000 0.854 75 R HN 0.289 nan 8.270 nan 0.000 0.431 76 Q N -0.466 119.337 119.800 0.004 0.000 2.561 76 Q HA -0.052 4.288 4.340 0.000 0.000 0.217 76 Q C 0.245 176.171 176.000 -0.123 0.000 0.980 76 Q CA 0.981 56.744 55.803 -0.067 0.000 0.927 76 Q CB 0.245 28.915 28.738 -0.114 0.000 0.980 76 Q HN 0.444 nan 8.270 nan 0.000 0.525 77 A N -0.761 121.993 122.820 -0.110 0.000 2.603 77 A HA 0.469 4.789 4.320 0.000 0.000 0.277 77 A C 0.563 178.085 177.584 -0.105 0.000 1.158 77 A CA 0.166 52.115 52.037 -0.146 0.000 0.962 77 A CB 0.359 19.241 19.000 -0.197 0.000 1.189 77 A HN 0.329 nan 8.150 nan 0.000 0.552 78 G N -0.646 108.121 108.800 -0.056 0.000 2.487 78 G HA2 -0.048 3.912 3.960 0.000 0.000 0.243 78 G HA3 -0.048 3.912 3.960 0.000 0.000 0.243 78 G C 0.249 175.083 174.900 -0.111 0.000 0.918 78 G CA 0.264 45.338 45.100 -0.044 0.000 1.260 78 G HN 0.930 nan 8.290 nan 0.000 0.408 79 V N 1.022 120.823 119.914 -0.188 0.000 3.426 79 V HA 0.249 4.369 4.120 0.000 0.000 0.271 79 V C 1.716 177.497 176.094 -0.521 0.000 1.530 79 V CA 1.205 63.248 62.300 -0.428 0.000 1.021 79 V CB -0.147 31.269 31.823 -0.680 0.000 0.824 79 V HN 0.553 nan 8.190 nan 0.000 0.432 80 F N -0.081 119.854 119.950 -0.025 0.000 2.653 80 F HA 0.391 4.918 4.527 0.000 0.000 0.288 80 F C 1.394 177.183 175.800 -0.019 0.000 1.121 80 F CA -0.374 57.614 58.000 -0.020 0.000 1.384 80 F CB 0.092 39.080 39.000 -0.020 0.000 1.115 80 F HN -0.109 nan 8.300 nan 0.000 0.599 81 R N 2.122 122.703 120.500 0.136 0.000 2.817 81 R HA -0.059 4.281 4.340 0.000 0.000 0.264 81 R C 1.068 177.389 176.300 0.036 0.000 1.009 81 R CA 0.982 57.123 56.100 0.069 0.000 1.133 81 R CB 0.372 30.695 30.300 0.040 0.000 1.013 81 R HN 0.317 nan 8.270 nan 0.000 0.453 82 Q N 0.887 120.703 119.800 0.026 0.000 1.985 82 Q HA 0.039 4.379 4.340 0.000 0.000 0.221 82 Q C -0.055 175.949 176.000 0.007 0.000 0.728 82 Q CA -0.197 55.614 55.803 0.013 0.000 0.882 82 Q CB 0.432 29.182 28.738 0.019 0.000 1.203 82 Q HN 0.738 nan 8.270 nan 0.000 0.441 83 E N 1.441 121.646 120.200 0.008 0.000 3.247 83 E HA -0.288 4.062 4.350 0.000 0.000 0.424 83 E C 0.403 177.005 176.600 0.003 0.000 1.544 83 E CA 2.099 58.502 56.400 0.004 0.000 1.208 83 E CB -1.807 27.893 29.700 0.001 0.000 1.473 83 E HN 0.729 nan 8.360 nan 0.000 0.472 84 A N 0.000 122.820 122.820 0.001 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486