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 2uu9_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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 2.606 122.535 119.914 0.025 0.000 2.493 2 V HA 0.271 4.391 4.120 -0.000 0.000 0.292 2 V C 0.006 176.089 176.094 -0.017 0.000 1.016 2 V CA 0.588 62.891 62.300 0.004 0.000 1.097 2 V CB -0.137 31.705 31.823 0.031 0.000 0.947 2 V HN 0.814 nan 8.190 nan 0.000 0.479 3 K N 6.139 126.512 120.400 -0.044 0.000 2.210 3 K HA 0.648 4.968 4.320 -0.000 0.000 0.236 3 K C -0.762 175.783 176.600 -0.091 0.000 1.016 3 K CA -0.866 55.394 56.287 -0.046 0.000 0.913 3 K CB 2.043 34.527 32.500 -0.027 0.000 1.141 3 K HN 0.650 nan 8.250 nan 0.000 0.462 4 I N 2.922 123.454 120.570 -0.063 0.000 2.623 4 I HA 0.214 4.384 4.170 -0.000 0.000 0.275 4 I C -0.008 176.079 176.117 -0.050 0.000 1.108 4 I CA -0.511 60.742 61.300 -0.079 0.000 1.120 4 I CB 0.745 38.718 38.000 -0.046 0.000 1.249 4 I HN 0.585 nan 8.210 nan 0.000 0.500 5 R N 4.054 124.523 120.500 -0.050 0.000 3.084 5 R HA 0.769 5.109 4.340 -0.000 0.000 0.234 5 R C -1.472 174.816 176.300 -0.019 0.000 1.433 5 R CA -0.922 55.157 56.100 -0.034 0.000 1.053 5 R CB 1.155 31.443 30.300 -0.019 0.000 1.449 5 R HN 0.103 nan 8.270 nan 0.000 0.505 6 L N 0.597 121.817 121.223 -0.006 0.000 2.325 6 L HA 0.595 4.935 4.340 -0.000 0.000 0.279 6 L C -0.483 176.500 176.870 0.188 0.000 1.054 6 L CA -0.306 54.575 54.840 0.068 0.000 0.804 6 L CB 1.599 43.590 42.059 -0.114 0.000 1.200 6 L HN 0.870 nan 8.230 nan 0.000 0.436 7 A N 3.517 126.529 122.820 0.320 0.000 2.318 7 A HA 0.612 4.932 4.320 -0.000 0.000 0.317 7 A C -0.277 177.527 177.584 0.366 0.000 1.159 7 A CA -0.753 51.467 52.037 0.305 0.000 0.799 7 A CB 0.772 19.969 19.000 0.329 0.000 1.194 7 A HN 0.545 nan 8.150 nan 0.000 0.479 8 R N 2.092 122.654 120.500 0.104 0.000 2.351 8 R HA 0.256 4.596 4.340 -0.000 0.000 0.318 8 R C -1.090 174.979 176.300 -0.385 0.000 1.055 8 R CA 0.371 56.391 56.100 -0.134 0.000 0.968 8 R CB -0.147 30.084 30.300 -0.116 0.000 0.974 8 R HN 0.760 nan 8.270 nan 0.000 0.439 9 F N 0.788 120.664 119.950 -0.123 0.000 2.838 9 F HA 0.212 4.739 4.527 -0.000 0.000 0.329 9 F C 1.587 177.347 175.800 -0.068 0.000 1.116 9 F CA -0.164 57.802 58.000 -0.057 0.000 1.155 9 F CB 0.799 39.792 39.000 -0.011 0.000 1.106 9 F HN 0.655 nan 8.300 nan 0.000 0.538 10 G N 0.570 109.379 108.800 0.015 0.000 2.713 10 G HA2 0.318 4.278 3.960 -0.000 0.000 0.170 10 G HA3 0.318 4.278 3.960 -0.000 0.000 0.170 10 G C 0.027 174.929 174.900 0.003 0.000 1.724 10 G CA 0.866 46.005 45.100 0.065 0.000 0.892 10 G HN 0.353 nan 8.290 nan 0.000 0.376 11 S N -2.734 112.957 115.700 -0.016 0.000 2.633 11 S HA 0.304 4.774 4.470 -0.000 0.000 0.271 11 S C -0.949 173.614 174.600 -0.061 0.000 1.112 11 S CA -0.699 57.477 58.200 -0.039 0.000 0.828 11 S CB 1.233 64.420 63.200 -0.022 0.000 1.086 11 S HN 0.583 nan 8.310 nan 0.000 0.461 12 K N 1.133 121.469 120.400 -0.107 0.000 2.440 12 K HA -0.062 4.258 4.320 -0.000 0.000 0.275 12 K C -0.174 176.325 176.600 -0.170 0.000 1.082 12 K CA 0.907 57.053 56.287 -0.235 0.000 1.135 12 K CB -0.398 31.935 32.500 -0.278 0.000 0.864 12 K HN 0.788 nan 8.250 nan 0.000 0.479 13 H N 0.144 119.207 119.070 -0.011 0.000 3.211 13 H HA -0.202 4.354 4.556 -0.000 0.000 0.240 13 H C -0.514 174.809 175.328 -0.007 0.000 1.148 13 H CA 1.280 57.322 56.048 -0.010 0.000 1.160 13 H CB -1.484 28.274 29.762 -0.007 0.000 1.232 13 H HN 0.713 nan 8.280 nan 0.000 0.321 14 N N 0.444 119.193 118.700 0.082 0.000 2.687 14 N HA 0.165 4.905 4.740 -0.000 0.000 0.275 14 N C -2.895 172.681 175.510 0.110 0.000 1.789 14 N CA -1.183 51.926 53.050 0.098 0.000 0.806 14 N CB 1.027 39.586 38.487 0.120 0.000 1.256 14 N HN -0.025 nan 8.380 nan 0.000 0.500 15 P HA 0.157 nan 4.420 nan 0.000 0.271 15 P C -1.053 176.057 177.300 -0.316 0.000 1.216 15 P CA 0.293 63.276 63.100 -0.194 0.000 0.776 15 P CB 0.824 32.365 31.700 -0.266 0.000 0.881 16 H N 0.869 119.728 119.070 -0.352 0.000 3.096 16 H HA 0.392 4.948 4.556 -0.000 0.000 0.335 16 H C -0.649 174.579 175.328 -0.167 0.000 0.990 16 H CA -0.129 55.811 56.048 -0.179 0.000 1.393 16 H CB 0.555 30.283 29.762 -0.057 0.000 1.742 16 H HN 0.297 nan 8.280 nan 0.000 0.501 17 Y N 1.102 121.540 120.300 0.230 0.000 2.432 17 Y HA 0.566 5.116 4.550 -0.000 0.000 0.322 17 Y C 0.539 176.603 175.900 0.273 0.000 1.246 17 Y CA -0.822 57.450 58.100 0.286 0.000 1.268 17 Y CB 1.247 39.876 38.460 0.282 0.000 1.276 17 Y HN 0.299 nan 8.280 nan 0.000 0.499 18 R N 1.890 122.625 120.500 0.391 0.000 2.393 18 R HA 0.454 4.794 4.340 -0.000 0.000 0.315 18 R C -1.282 175.067 176.300 0.081 0.000 0.952 18 R CA -0.639 55.545 56.100 0.140 0.000 0.842 18 R CB 1.328 31.548 30.300 -0.134 0.000 1.163 18 R HN 0.632 nan 8.270 nan 0.000 0.450 19 I N 4.167 124.767 120.570 0.050 0.000 2.494 19 I HA 0.059 4.229 4.170 -0.000 0.000 0.289 19 I C 0.024 176.075 176.117 -0.111 0.000 1.106 19 I CA 0.020 61.313 61.300 -0.013 0.000 1.369 19 I CB 0.562 38.549 38.000 -0.023 0.000 1.410 19 I HN 0.185 nan 8.210 nan 0.000 0.523 20 V N 7.287 127.119 119.914 -0.135 0.000 2.919 20 V HA 0.366 4.486 4.120 -0.000 0.000 0.316 20 V C -0.026 175.959 176.094 -0.182 0.000 1.077 20 V CA -0.723 61.451 62.300 -0.211 0.000 0.977 20 V CB 2.561 34.218 31.823 -0.277 0.000 1.039 20 V HN 0.315 nan 8.190 nan 0.000 0.441 21 V N 2.430 122.200 119.914 -0.241 0.000 2.239 21 V HA 0.408 4.528 4.120 -0.000 0.000 0.267 21 V C 0.136 176.061 176.094 -0.281 0.000 1.056 21 V CA -0.039 62.010 62.300 -0.418 0.000 0.830 21 V CB 0.915 32.148 31.823 -0.982 0.000 1.090 21 V HN 0.968 nan 8.190 nan 0.000 0.459 22 T N 2.104 116.572 114.554 -0.144 0.000 2.912 22 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 22 T C -0.567 174.103 174.700 -0.050 0.000 1.030 22 T CA -0.590 61.482 62.100 -0.048 0.000 1.020 22 T CB 1.614 70.507 68.868 0.041 0.000 1.056 22 T HN 0.697 nan 8.240 nan 0.000 0.480 23 D N 2.567 122.957 120.400 -0.018 0.000 2.450 23 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 23 D C 1.442 177.743 176.300 0.002 0.000 1.162 23 D CA 0.316 54.314 54.000 -0.004 0.000 0.879 23 D CB 1.341 42.149 40.800 0.013 0.000 1.163 23 D HN 0.685 nan 8.370 nan 0.000 0.472 24 A N 5.874 128.694 122.820 0.000 0.000 1.929 24 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 24 A C 2.099 179.688 177.584 0.009 0.000 1.211 24 A CA 1.667 53.706 52.037 0.003 0.000 0.657 24 A CB -0.387 18.616 19.000 0.004 0.000 0.827 24 A HN 0.791 nan 8.150 nan 0.000 0.462 25 R N -1.019 119.488 120.500 0.012 0.000 2.285 25 R HA 0.006 4.346 4.340 -0.000 0.000 0.213 25 R C 1.396 177.705 176.300 0.016 0.000 1.068 25 R CA 0.482 56.590 56.100 0.013 0.000 1.004 25 R CB -0.212 30.097 30.300 0.014 0.000 0.873 25 R HN 0.562 nan 8.270 nan 0.000 0.467 26 R N 2.313 122.825 120.500 0.020 0.000 2.583 26 R HA 0.063 4.403 4.340 -0.000 0.000 0.268 26 R C -0.136 176.180 176.300 0.027 0.000 1.101 26 R CA -0.406 55.709 56.100 0.026 0.000 1.180 26 R CB 0.614 30.936 30.300 0.035 0.000 1.128 26 R HN -0.058 nan 8.270 nan 0.000 0.568 27 K N 1.110 121.527 120.400 0.028 0.000 2.230 27 K HA 0.018 4.338 4.320 -0.000 0.000 0.253 27 K C 0.834 177.455 176.600 0.035 0.000 1.008 27 K CA -0.222 56.079 56.287 0.024 0.000 0.910 27 K CB 0.615 33.124 32.500 0.016 0.000 0.994 27 K HN 0.695 nan 8.250 nan 0.000 0.495 28 R N 0.251 120.768 120.500 0.029 0.000 2.090 28 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 28 R C 0.131 176.461 176.300 0.050 0.000 1.110 28 R CA 1.433 57.559 56.100 0.043 0.000 0.973 28 R CB -0.149 30.175 30.300 0.041 0.000 0.869 28 R HN 0.584 nan 8.270 nan 0.000 0.440 29 D N 0.898 121.300 120.400 0.003 0.000 2.370 29 D HA 0.192 4.832 4.640 -0.000 0.000 0.230 29 D C 0.257 176.579 176.300 0.036 0.000 1.143 29 D CA 0.368 54.336 54.000 -0.054 0.000 0.834 29 D CB 0.747 41.432 40.800 -0.191 0.000 0.944 29 D HN 0.460 nan 8.370 nan 0.000 0.504 30 G N -0.088 108.765 108.800 0.088 0.000 2.568 30 G HA2 0.130 4.090 3.960 -0.000 0.000 0.293 30 G HA3 0.130 4.090 3.960 -0.000 0.000 0.293 30 G C -0.137 174.859 174.900 0.159 0.000 1.347 30 G CA -0.798 44.361 45.100 0.098 0.000 1.039 30 G HN 0.025 nan 8.290 nan 0.000 0.523 31 K N 0.666 121.115 120.400 0.082 0.000 2.320 31 K HA -0.023 4.297 4.320 -0.000 0.000 0.269 31 K C -0.442 176.205 176.600 0.077 0.000 1.182 31 K CA 0.034 56.334 56.287 0.021 0.000 1.190 31 K CB -0.462 32.031 32.500 -0.011 0.000 0.850 31 K HN 0.453 nan 8.250 nan 0.000 0.467 32 Y N 1.873 122.203 120.300 0.050 0.000 2.334 32 Y HA 0.274 4.824 4.550 -0.000 0.000 0.325 32 Y C 1.031 176.926 175.900 -0.007 0.000 1.308 32 Y CA -1.099 57.012 58.100 0.018 0.000 1.389 32 Y CB 0.441 38.923 38.460 0.036 0.000 1.328 32 Y HN 0.328 nan 8.280 nan 0.000 0.532 33 I N -0.135 120.529 120.570 0.157 0.000 2.716 33 I HA 0.045 4.215 4.170 -0.000 0.000 0.259 33 I C 0.225 176.411 176.117 0.115 0.000 1.172 33 I CA 1.063 62.393 61.300 0.049 0.000 1.478 33 I CB 0.183 38.130 38.000 -0.089 0.000 1.104 33 I HN 0.815 nan 8.210 nan 0.000 0.439 34 E N 0.867 121.218 120.200 0.251 0.000 2.552 34 E HA 0.120 4.470 4.350 -0.000 0.000 0.297 34 E C -1.163 175.592 176.600 0.259 0.000 1.038 34 E CA -0.645 55.919 56.400 0.273 0.000 0.856 34 E CB 1.201 31.023 29.700 0.203 0.000 1.222 34 E HN -0.086 nan 8.360 nan 0.000 0.422 35 K N 4.524 125.104 120.400 0.300 0.000 2.205 35 K HA 0.391 4.711 4.320 -0.000 0.000 0.279 35 K C 0.613 177.238 176.600 0.042 0.000 1.027 35 K CA -0.207 56.102 56.287 0.036 0.000 0.932 35 K CB 0.569 33.125 32.500 0.094 0.000 1.032 35 K HN 0.557 nan 8.250 nan 0.000 0.466 36 I N -0.122 120.435 120.570 -0.022 0.000 3.994 36 I HA 0.460 4.630 4.170 -0.000 0.000 0.323 36 I C 0.097 176.184 176.117 -0.051 0.000 1.501 36 I CA -0.522 60.779 61.300 0.002 0.000 1.112 36 I CB 1.013 39.028 38.000 0.025 0.000 1.254 36 I HN 0.708 nan 8.210 nan 0.000 0.495 37 G N 1.258 110.019 108.800 -0.065 0.000 2.337 37 G HA2 0.335 4.295 3.960 -0.000 0.000 0.298 37 G HA3 0.335 4.295 3.960 -0.000 0.000 0.298 37 G C -1.937 172.937 174.900 -0.044 0.000 1.335 37 G CA -0.349 44.653 45.100 -0.164 0.000 0.875 37 G HN 0.370 nan 8.290 nan 0.000 0.579 38 Y N -1.868 118.469 120.300 0.060 0.000 2.609 38 Y HA 0.886 5.436 4.550 -0.000 0.000 0.342 38 Y C -1.198 174.851 175.900 0.248 0.000 1.058 38 Y CA -2.409 55.769 58.100 0.130 0.000 1.055 38 Y CB 1.859 40.374 38.460 0.092 0.000 1.292 38 Y HN 1.217 nan 8.280 nan 0.000 0.476 39 Y N 1.413 121.953 120.300 0.400 0.000 2.358 39 Y HA 0.440 4.990 4.550 -0.000 0.000 0.324 39 Y C -2.004 174.119 175.900 0.372 0.000 1.123 39 Y CA -1.798 56.513 58.100 0.352 0.000 1.067 39 Y CB 1.778 40.395 38.460 0.262 0.000 1.230 39 Y HN 0.829 nan 8.280 nan 0.000 0.429 40 D N 9.000 129.343 120.400 -0.095 0.000 2.473 40 D HA 0.350 4.990 4.640 -0.000 0.000 0.226 40 D C -1.963 173.976 176.300 -0.602 0.000 1.089 40 D CA -2.655 51.129 54.000 -0.360 0.000 0.883 40 D CB 1.673 42.422 40.800 -0.086 0.000 1.029 40 D HN 0.400 nan 8.370 nan 0.000 0.517 41 P HA -0.128 nan 4.420 nan 0.000 0.226 41 P C 0.680 177.799 177.300 -0.301 0.000 1.146 41 P CA 0.633 63.386 63.100 -0.579 0.000 0.773 41 P CB 0.348 31.928 31.700 -0.199 0.000 0.772 42 R N -0.387 119.926 120.500 -0.312 0.000 2.362 42 R HA 0.119 4.459 4.340 -0.000 0.000 0.227 42 R C 0.115 176.236 176.300 -0.299 0.000 0.905 42 R CA -0.319 55.632 56.100 -0.248 0.000 1.067 42 R CB -0.080 30.114 30.300 -0.175 0.000 1.078 42 R HN -0.041 nan 8.270 nan 0.000 0.516 43 K N 0.969 121.144 120.400 -0.375 0.000 3.730 43 K HA -0.146 4.174 4.320 -0.000 0.000 0.276 43 K C 0.348 176.850 176.600 -0.163 0.000 0.904 43 K CA 1.238 57.251 56.287 -0.456 0.000 0.741 43 K CB -1.953 29.843 32.500 -1.174 0.000 1.542 43 K HN 0.394 nan 8.250 nan 0.000 0.446 44 T N -3.125 111.412 114.554 -0.029 0.000 3.223 44 T HA 0.228 4.578 4.350 -0.000 0.000 0.259 44 T C 0.330 175.079 174.700 0.082 0.000 1.015 44 T CA 0.197 62.306 62.100 0.016 0.000 0.908 44 T CB 0.492 69.375 68.868 0.024 0.000 1.054 44 T HN 0.440 nan 8.240 nan 0.000 0.567 45 T N 0.853 115.497 114.554 0.149 0.000 2.957 45 T HA 0.404 4.754 4.350 -0.000 0.000 0.336 45 T C -2.610 172.262 174.700 0.286 0.000 1.462 45 T CA -1.220 60.986 62.100 0.177 0.000 1.073 45 T CB 2.089 71.055 68.868 0.164 0.000 1.319 45 T HN -0.204 nan 8.240 nan 0.000 0.485 46 P HA 0.094 nan 4.420 nan 0.000 0.231 46 P C 0.113 177.525 177.300 0.186 0.000 1.158 46 P CA 0.779 64.020 63.100 0.235 0.000 0.763 46 P CB 0.084 31.866 31.700 0.137 0.000 0.805 47 D N 0.391 120.912 120.400 0.201 0.000 2.930 47 D HA 0.037 4.677 4.640 -0.000 0.000 0.304 47 D C 0.667 177.133 176.300 0.276 0.000 1.298 47 D CA -0.866 53.233 54.000 0.165 0.000 0.949 47 D CB -0.493 40.421 40.800 0.190 0.000 1.013 47 D HN 0.198 nan 8.370 nan 0.000 0.510 48 W N 2.508 123.911 121.300 0.172 0.000 3.330 48 W HA 0.426 5.086 4.660 -0.000 0.000 0.348 48 W C -0.902 175.772 176.519 0.259 0.000 1.205 48 W CA -0.664 56.786 57.345 0.175 0.000 1.841 48 W CB -0.128 29.384 29.460 0.086 0.000 1.084 48 W HN 0.108 nan 8.180 nan 0.000 0.665 49 L N 1.711 122.890 121.223 -0.073 0.000 2.905 49 L HA 0.409 4.749 4.340 -0.000 0.000 0.260 49 L C -1.482 175.206 176.870 -0.303 0.000 0.933 49 L CA -0.702 54.057 54.840 -0.136 0.000 1.034 49 L CB 1.298 43.147 42.059 -0.350 0.000 1.550 49 L HN -0.017 nan 8.230 nan 0.000 0.480 50 K N 4.156 124.278 120.400 -0.463 0.000 2.427 50 K HA 0.884 5.204 4.320 -0.000 0.000 0.252 50 K C -2.018 174.319 176.600 -0.439 0.000 0.931 50 K CA -0.625 55.344 56.287 -0.530 0.000 0.793 50 K CB 2.447 34.446 32.500 -0.835 0.000 1.211 50 K HN 0.442 nan 8.250 nan 0.000 0.426 51 V N 2.842 122.590 119.914 -0.277 0.000 2.686 51 V HA 0.115 4.235 4.120 -0.000 0.000 0.306 51 V C -0.469 175.541 176.094 -0.139 0.000 1.065 51 V CA -0.938 61.247 62.300 -0.192 0.000 0.894 51 V CB 1.744 33.473 31.823 -0.158 0.000 1.004 51 V HN 0.824 nan 8.190 nan 0.000 0.424 52 D N 3.573 123.916 120.400 -0.094 0.000 2.662 52 D HA -0.007 4.633 4.640 -0.000 0.000 0.228 52 D C 1.464 177.739 176.300 -0.041 0.000 1.093 52 D CA 0.396 54.365 54.000 -0.051 0.000 1.075 52 D CB 0.998 41.795 40.800 -0.004 0.000 1.122 52 D HN 0.457 nan 8.370 nan 0.000 0.475 53 V N 2.975 122.845 119.914 -0.073 0.000 2.311 53 V HA -0.356 3.763 4.120 -0.000 0.000 0.259 53 V C 2.066 178.125 176.094 -0.058 0.000 1.086 53 V CA 2.822 65.070 62.300 -0.086 0.000 1.078 53 V CB -0.137 31.630 31.823 -0.093 0.000 0.668 53 V HN 0.451 nan 8.190 nan 0.000 0.452 54 E N 0.500 120.681 120.200 -0.032 0.000 2.006 54 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 54 E C 2.316 178.935 176.600 0.032 0.000 0.993 54 E CA 1.802 58.194 56.400 -0.012 0.000 0.808 54 E CB -0.702 28.988 29.700 -0.016 0.000 0.764 54 E HN 0.548 nan 8.360 nan 0.000 0.449 55 R N 0.575 121.110 120.500 0.058 0.000 2.133 55 R HA -0.227 4.113 4.340 -0.000 0.000 0.245 55 R C 2.303 178.758 176.300 0.259 0.000 1.137 55 R CA 1.636 57.831 56.100 0.158 0.000 0.947 55 R CB -1.307 29.095 30.300 0.170 0.000 0.865 55 R HN 0.380 nan 8.270 nan 0.000 0.437 56 A N 1.477 124.387 122.820 0.149 0.000 1.859 56 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 56 A C 2.249 179.898 177.584 0.107 0.000 1.209 56 A CA 1.932 54.041 52.037 0.121 0.000 0.639 56 A CB -0.661 18.315 19.000 -0.039 0.000 0.835 56 A HN 0.319 nan 8.150 nan 0.000 0.450 57 R N -1.969 118.537 120.500 0.009 0.000 2.162 57 R HA -0.292 4.048 4.340 -0.000 0.000 0.245 57 R C 2.157 178.475 176.300 0.030 0.000 1.129 57 R CA 2.356 58.449 56.100 -0.011 0.000 0.940 57 R CB -1.096 29.191 30.300 -0.021 0.000 0.875 57 R HN 0.789 nan 8.270 nan 0.000 0.437 58 Y N 0.108 120.368 120.300 -0.067 0.000 2.069 58 Y HA -0.341 4.209 4.550 -0.000 0.000 0.278 58 Y C 2.160 177.947 175.900 -0.189 0.000 1.175 58 Y CA 2.034 60.029 58.100 -0.175 0.000 1.134 58 Y CB -0.618 37.656 38.460 -0.310 0.000 0.965 58 Y HN 0.119 nan 8.280 nan 0.000 0.498 59 W N 0.498 121.636 121.300 -0.269 0.000 2.354 59 W HA -0.191 4.469 4.660 -0.000 0.000 0.315 59 W C 2.416 178.789 176.519 -0.242 0.000 1.206 59 W CA 1.528 58.660 57.345 -0.356 0.000 1.290 59 W CB -0.783 28.630 29.460 -0.079 0.000 1.152 59 W HN 0.066 nan 8.180 nan 0.000 0.489 60 L N 0.534 121.821 121.223 0.107 0.000 2.089 60 L HA -0.356 3.984 4.340 -0.000 0.000 0.213 60 L C 2.731 179.598 176.870 -0.006 0.000 1.079 60 L CA 1.883 56.762 54.840 0.066 0.000 0.758 60 L CB -1.323 40.774 42.059 0.063 0.000 0.891 60 L HN 0.132 nan 8.230 nan 0.000 0.433 61 S N 0.057 115.702 115.700 -0.092 0.000 2.368 61 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 61 S C 1.673 176.174 174.600 -0.164 0.000 1.030 61 S CA 1.246 59.372 58.200 -0.123 0.000 0.999 61 S CB -0.704 62.408 63.200 -0.147 0.000 0.844 61 S HN 0.332 nan 8.310 nan 0.000 0.459 62 V N -1.907 117.830 119.914 -0.296 0.000 3.646 62 V HA 0.661 4.781 4.120 -0.000 0.000 0.277 62 V C 1.480 177.536 176.094 -0.064 0.000 1.274 62 V CA 0.153 62.315 62.300 -0.230 0.000 1.164 62 V CB -1.020 30.548 31.823 -0.426 0.000 0.926 62 V HN 0.880 nan 8.190 nan 0.000 0.442 63 G N -0.659 108.132 108.800 -0.016 0.000 2.175 63 G HA2 0.031 3.991 3.960 -0.000 0.000 0.182 63 G HA3 0.031 3.991 3.960 -0.000 0.000 0.182 63 G C 0.287 175.225 174.900 0.065 0.000 1.003 63 G CA -0.067 45.050 45.100 0.029 0.000 0.666 63 G HN 1.446 nan 8.290 nan 0.000 0.506 64 A N 0.413 123.296 122.820 0.105 0.000 2.440 64 A HA 0.623 4.943 4.320 -0.000 0.000 0.251 64 A C 0.378 178.002 177.584 0.066 0.000 1.089 64 A CA 0.384 52.482 52.037 0.103 0.000 0.779 64 A CB 0.383 19.481 19.000 0.163 0.000 1.022 64 A HN 0.283 nan 8.150 nan 0.000 0.492 65 Q N 2.859 122.682 119.800 0.038 0.000 2.348 65 Q HA 0.395 4.735 4.340 -0.000 0.000 0.265 65 Q C -2.610 173.404 176.000 0.023 0.000 0.998 65 Q CA -1.838 53.985 55.803 0.033 0.000 0.831 65 Q CB 2.259 31.009 28.738 0.020 0.000 1.251 65 Q HN 0.586 nan 8.270 nan 0.000 0.456 66 P HA 0.147 nan 4.420 nan 0.000 0.281 66 P C -0.173 177.130 177.300 0.005 0.000 1.249 66 P CA -0.282 62.834 63.100 0.027 0.000 0.810 66 P CB 1.068 32.812 31.700 0.075 0.000 1.008 67 T N 1.342 115.889 114.554 -0.012 0.000 2.734 67 T HA -0.000 4.350 4.350 -0.000 0.000 0.314 67 T C 1.210 175.893 174.700 -0.028 0.000 1.057 67 T CA 0.264 62.350 62.100 -0.024 0.000 1.047 67 T CB -0.101 68.743 68.868 -0.039 0.000 0.991 67 T HN 0.393 nan 8.240 nan 0.000 0.540 68 D N 0.728 121.107 120.400 -0.035 0.000 2.178 68 D HA -0.042 4.598 4.640 -0.000 0.000 0.202 68 D C 2.123 178.392 176.300 -0.052 0.000 0.974 68 D CA 1.212 55.187 54.000 -0.042 0.000 0.841 68 D CB -0.183 40.593 40.800 -0.040 0.000 0.953 68 D HN 0.468 nan 8.370 nan 0.000 0.478 69 T N -0.034 114.480 114.554 -0.067 0.000 2.978 69 T HA 0.066 4.416 4.350 -0.000 0.000 0.262 69 T C 1.954 176.582 174.700 -0.120 0.000 1.063 69 T CA 0.888 62.927 62.100 -0.102 0.000 1.140 69 T CB 0.040 68.830 68.868 -0.130 0.000 0.886 69 T HN 0.139 nan 8.240 nan 0.000 0.470 70 A N 2.022 124.791 122.820 -0.086 0.000 1.930 70 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 70 A C 2.273 179.849 177.584 -0.013 0.000 1.175 70 A CA 1.572 53.568 52.037 -0.068 0.000 0.627 70 A CB -0.504 18.471 19.000 -0.041 0.000 0.815 70 A HN 0.430 nan 8.150 nan 0.000 0.443 71 R N -0.366 120.149 120.500 0.024 0.000 2.075 71 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 71 R C 2.366 178.729 176.300 0.106 0.000 1.126 71 R CA 1.461 57.633 56.100 0.119 0.000 0.963 71 R CB -0.357 29.961 30.300 0.031 0.000 0.858 71 R HN 0.515 nan 8.270 nan 0.000 0.435 72 R N 0.633 121.133 120.500 0.000 0.000 2.096 72 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 72 R C 2.276 178.566 176.300 -0.017 0.000 1.139 72 R CA 2.022 58.111 56.100 -0.018 0.000 0.952 72 R CB -0.341 29.922 30.300 -0.060 0.000 0.854 72 R HN 0.308 nan 8.270 nan 0.000 0.436 73 L N 0.458 121.630 121.223 -0.085 0.000 2.027 73 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 73 L C 2.581 179.415 176.870 -0.060 0.000 1.074 73 L CA 1.031 55.794 54.840 -0.127 0.000 0.745 73 L CB -0.586 41.325 42.059 -0.246 0.000 0.898 73 L HN 0.287 nan 8.230 nan 0.000 0.433 74 L N -0.231 120.982 121.223 -0.016 0.000 2.089 74 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 74 L C 2.901 179.754 176.870 -0.027 0.000 1.079 74 L CA 1.467 56.281 54.840 -0.043 0.000 0.758 74 L CB -0.542 41.503 42.059 -0.024 0.000 0.891 74 L HN 0.344 nan 8.230 nan 0.000 0.433 75 R N 0.034 120.655 120.500 0.201 0.000 2.057 75 R HA -0.193 4.147 4.340 -0.000 0.000 0.229 75 R C 2.335 178.687 176.300 0.086 0.000 1.136 75 R CA 1.521 57.796 56.100 0.292 0.000 0.952 75 R CB -0.255 30.247 30.300 0.336 0.000 0.848 75 R HN 0.326 nan 8.270 nan 0.000 0.430 76 Q N -0.124 119.699 119.800 0.040 0.000 2.217 76 Q HA -0.189 4.151 4.340 -0.000 0.000 0.209 76 Q C 1.511 177.482 176.000 -0.049 0.000 0.988 76 Q CA 1.933 57.733 55.803 -0.005 0.000 0.878 76 Q CB -0.100 28.625 28.738 -0.021 0.000 0.909 76 Q HN 0.480 nan 8.270 nan 0.000 0.424 77 A N -0.787 121.988 122.820 -0.074 0.000 2.169 77 A HA 0.246 4.566 4.320 -0.000 0.000 0.212 77 A C 1.531 179.060 177.584 -0.090 0.000 1.153 77 A CA 0.970 52.942 52.037 -0.109 0.000 0.756 77 A CB -0.196 18.722 19.000 -0.136 0.000 0.813 77 A HN 0.664 nan 8.150 nan 0.000 0.471 78 G N -2.025 106.738 108.800 -0.063 0.000 2.159 78 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.227 78 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.227 78 G C 0.850 175.682 174.900 -0.114 0.000 0.986 78 G CA 0.366 45.433 45.100 -0.054 0.000 0.651 78 G HN 0.616 nan 8.290 nan 0.000 0.523 79 V N -0.400 119.370 119.914 -0.241 0.000 2.469 79 V HA -0.073 4.047 4.120 -0.000 0.000 0.251 79 V C 2.181 177.959 176.094 -0.527 0.000 1.064 79 V CA 2.408 64.430 62.300 -0.463 0.000 1.066 79 V CB -0.616 30.744 31.823 -0.770 0.000 0.667 79 V HN 0.465 nan 8.190 nan 0.000 0.461 80 F N -1.150 118.790 119.950 -0.017 0.000 2.721 80 F HA 0.302 4.829 4.527 -0.000 0.000 0.301 80 F C 1.393 177.186 175.800 -0.012 0.000 1.096 80 F CA -0.360 57.632 58.000 -0.013 0.000 1.308 80 F CB 0.025 39.016 39.000 -0.015 0.000 1.086 80 F HN -0.109 nan 8.300 nan 0.000 0.587 81 R N 1.317 121.882 120.500 0.109 0.000 2.679 81 R HA 0.044 4.384 4.340 -0.000 0.000 0.268 81 R C 0.630 176.956 176.300 0.043 0.000 1.044 81 R CA 0.531 56.671 56.100 0.066 0.000 1.105 81 R CB 0.615 30.934 30.300 0.032 0.000 0.989 81 R HN 0.355 nan 8.270 nan 0.000 0.447 82 Q N 1.575 121.397 119.800 0.038 0.000 2.644 82 Q HA 0.146 4.486 4.340 -0.000 0.000 0.220 82 Q C -0.635 175.374 176.000 0.015 0.000 0.866 82 Q CA -0.499 55.320 55.803 0.026 0.000 0.915 82 Q CB 0.474 29.230 28.738 0.030 0.000 1.191 82 Q HN 0.548 nan 8.270 nan 0.000 0.641 83 E N -0.285 119.924 120.200 0.015 0.000 8.961 83 E HA -0.084 4.266 4.350 -0.000 0.000 0.470 83 E C -0.906 175.698 176.600 0.008 0.000 1.290 83 E CA 0.982 57.388 56.400 0.010 0.000 2.247 83 E CB -1.047 28.657 29.700 0.007 0.000 1.017 83 E HN 0.471 nan 8.360 nan 0.000 0.265 84 A N 0.000 122.824 122.820 0.006 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