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 2a4c_1_B DATA FIRST_RESID 0 DATA SEQUENCE SGWVWNQFFV IEEYTGPDPV LVGRLHSDID SGDGNIKYIL SGEGAGTIFV DATA SEQUENCE IDDKSGNIHA TKTLDREERA QYTLMAQAVD RDTNRPLEPP SEFIVKVQD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.590 174.600 -0.017 0.000 1.055 0 S CA 0.000 58.247 58.200 0.078 0.000 1.107 0 S CB 0.000 63.308 63.200 0.180 0.000 0.593 1 G N 0.742 109.541 108.800 -0.003 0.000 2.241 1 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.244 1 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.244 1 G C 0.083 174.893 174.900 -0.151 0.000 0.998 1 G CA -0.076 44.965 45.100 -0.099 0.000 0.621 1 G HN 0.587 nan 8.290 nan 0.000 0.519 2 W N -0.003 121.243 121.300 -0.090 0.000 2.187 2 W HA 0.440 5.099 4.660 -0.001 0.000 0.348 2 W C 0.498 176.833 176.519 -0.307 0.000 1.282 2 W CA -0.206 56.981 57.345 -0.263 0.000 1.271 2 W CB 0.697 30.015 29.460 -0.237 0.000 1.170 2 W HN 0.137 nan 8.180 nan 0.000 0.583 3 V N 2.958 122.761 119.914 -0.184 0.000 2.483 3 V HA 0.207 4.325 4.120 -0.002 0.000 0.297 3 V C -0.846 175.080 176.094 -0.281 0.000 1.027 3 V CA -0.641 61.571 62.300 -0.147 0.000 0.855 3 V CB 1.154 32.924 31.823 -0.089 0.000 0.995 3 V HN 0.835 nan 8.190 nan 0.000 0.424 4 W N 2.047 123.373 121.300 0.044 0.000 2.592 4 W HA 0.180 4.839 4.660 -0.001 0.000 0.306 4 W C 1.327 177.782 176.519 -0.106 0.000 0.991 4 W CA -0.397 56.936 57.345 -0.019 0.000 1.430 4 W CB 0.580 30.024 29.460 -0.026 0.000 1.017 4 W HN 0.642 nan 8.180 nan 0.000 0.557 5 N N 2.736 121.498 118.700 0.104 0.000 3.259 5 N HA 0.017 4.756 4.740 -0.002 0.000 0.308 5 N C -0.422 175.012 175.510 -0.128 0.000 1.334 5 N CA 0.215 53.231 53.050 -0.057 0.000 1.202 5 N CB -0.472 38.043 38.487 0.046 0.000 1.485 5 N HN 0.377 nan 8.380 nan 0.000 0.549 6 Q N -0.345 119.311 119.800 -0.241 0.000 2.389 6 Q HA 0.524 4.863 4.340 -0.002 0.000 0.277 6 Q C -1.402 174.381 176.000 -0.362 0.000 1.082 6 Q CA -0.824 54.853 55.803 -0.209 0.000 0.810 6 Q CB 1.267 30.010 28.738 0.008 0.000 1.374 6 Q HN 0.091 nan 8.270 nan 0.000 0.422 7 F N 1.029 121.105 119.950 0.210 0.000 2.585 7 F HA 0.790 5.316 4.527 -0.002 0.000 0.350 7 F C -0.244 175.705 175.800 0.247 0.000 1.074 7 F CA -1.104 56.982 58.000 0.144 0.000 1.032 7 F CB 1.405 40.384 39.000 -0.034 0.000 1.330 7 F HN 0.637 nan 8.300 nan 0.000 0.495 8 F N -0.851 119.278 119.950 0.298 0.000 2.631 8 F HA 0.800 5.326 4.527 -0.002 0.000 0.308 8 F C -1.629 174.294 175.800 0.205 0.000 1.097 8 F CA -1.659 56.468 58.000 0.212 0.000 0.952 8 F CB 1.182 40.276 39.000 0.157 0.000 1.307 8 F HN 0.321 nan 8.300 nan 0.000 0.450 9 V N 1.877 121.947 119.914 0.259 0.000 2.531 9 V HA 0.549 4.668 4.120 -0.002 0.000 0.301 9 V C -0.783 175.483 176.094 0.286 0.000 1.034 9 V CA -0.736 61.672 62.300 0.181 0.000 0.865 9 V CB 1.545 33.481 31.823 0.188 0.000 0.995 9 V HN 1.017 nan 8.190 nan 0.000 0.424 10 I N 4.662 125.409 120.570 0.295 0.000 2.301 10 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 10 I C 1.283 177.370 176.117 -0.050 0.000 1.046 10 I CA 0.252 61.647 61.300 0.158 0.000 1.282 10 I CB 1.354 39.452 38.000 0.163 0.000 1.409 10 I HN 1.151 nan 8.210 nan 0.000 0.484 11 E N 7.189 127.361 120.200 -0.047 0.000 2.028 11 E HA -0.231 4.118 4.350 -0.002 0.000 0.190 11 E C 1.217 177.808 176.600 -0.016 0.000 0.984 11 E CA 1.214 57.625 56.400 0.018 0.000 0.800 11 E CB -0.349 29.372 29.700 0.036 0.000 0.758 11 E HN 0.780 nan 8.360 nan 0.000 0.448 12 E N 0.451 120.587 120.200 -0.106 0.000 2.284 12 E HA -0.264 4.085 4.350 -0.002 0.000 0.200 12 E C 1.732 178.362 176.600 0.051 0.000 1.008 12 E CA 1.366 57.728 56.400 -0.063 0.000 0.829 12 E CB -0.868 28.762 29.700 -0.115 0.000 0.744 12 E HN 0.629 nan 8.360 nan 0.000 0.491 13 Y N 2.434 122.763 120.300 0.049 0.000 2.497 13 Y HA -0.077 4.472 4.550 -0.001 0.000 0.292 13 Y C 1.658 177.577 175.900 0.032 0.000 1.137 13 Y CA 0.494 58.619 58.100 0.041 0.000 1.285 13 Y CB -0.024 38.465 38.460 0.047 0.000 0.991 13 Y HN 0.116 nan 8.280 nan 0.000 0.556 14 T N -1.293 113.361 114.554 0.167 0.000 2.882 14 T HA 0.678 5.027 4.350 -0.002 0.000 0.287 14 T C 0.483 175.221 174.700 0.065 0.000 1.014 14 T CA -0.021 62.137 62.100 0.098 0.000 1.049 14 T CB 1.880 70.789 68.868 0.068 0.000 1.001 14 T HN 0.338 nan 8.240 nan 0.000 0.525 15 G N 0.993 109.814 108.800 0.035 0.000 2.360 15 G HA2 0.384 4.343 3.960 -0.002 0.000 0.276 15 G HA3 0.384 4.343 3.960 -0.002 0.000 0.276 15 G C -2.588 172.314 174.900 0.004 0.000 1.256 15 G CA -0.416 44.696 45.100 0.021 0.000 0.890 15 G HN 0.421 nan 8.290 nan 0.000 0.486 16 P HA 0.021 nan 4.420 nan 0.000 0.215 16 P C 0.023 177.318 177.300 -0.009 0.000 1.157 16 P CA 1.077 64.172 63.100 -0.008 0.000 0.874 16 P CB -0.082 31.614 31.700 -0.006 0.000 0.790 17 D N 0.594 120.994 120.400 0.001 0.000 2.401 17 D HA 0.094 4.733 4.640 -0.002 0.000 0.254 17 D C -2.167 174.140 176.300 0.011 0.000 1.192 17 D CA -1.021 52.978 54.000 -0.001 0.000 0.885 17 D CB -0.505 40.298 40.800 0.005 0.000 1.147 17 D HN 0.145 nan 8.370 nan 0.000 0.478 18 P HA 0.044 nan 4.420 nan 0.000 0.271 18 P C -0.429 176.950 177.300 0.132 0.000 1.220 18 P CA -0.411 62.715 63.100 0.042 0.000 0.768 18 P CB 0.723 32.389 31.700 -0.056 0.000 0.848 19 V N 1.594 121.604 119.914 0.160 0.000 2.667 19 V HA 0.466 4.584 4.120 -0.002 0.000 0.308 19 V C -0.194 175.919 176.094 0.032 0.000 1.048 19 V CA -1.378 60.992 62.300 0.117 0.000 0.928 19 V CB 1.668 33.529 31.823 0.063 0.000 1.004 19 V HN 0.248 nan 8.190 nan 0.000 0.444 20 L N 3.753 124.883 121.223 -0.155 0.000 2.410 20 L HA 0.338 4.677 4.340 -0.002 0.000 0.273 20 L C 0.848 177.502 176.870 -0.359 0.000 1.144 20 L CA 0.623 55.171 54.840 -0.488 0.000 0.863 20 L CB 1.210 43.028 42.059 -0.401 0.000 1.140 20 L HN 0.652 nan 8.230 nan 0.000 0.463 21 V N 4.296 123.970 119.914 -0.401 0.000 2.575 21 V HA 0.538 4.657 4.120 -0.002 0.000 0.242 21 V C 1.080 176.795 176.094 -0.630 0.000 1.045 21 V CA 0.961 63.050 62.300 -0.351 0.000 1.065 21 V CB -0.415 31.295 31.823 -0.189 0.000 0.717 21 V HN 1.008 nan 8.190 nan 0.000 0.467 22 G N -0.468 107.834 108.800 -0.831 0.000 2.317 22 G HA2 0.463 4.422 3.960 -0.002 0.000 0.293 22 G HA3 0.463 4.422 3.960 -0.002 0.000 0.293 22 G C -1.544 172.791 174.900 -0.941 0.000 1.287 22 G CA -0.781 43.575 45.100 -1.240 0.000 0.850 22 G HN 0.129 nan 8.290 nan 0.000 0.515 23 R N -0.096 119.904 120.500 -0.832 0.000 2.532 23 R HA 0.592 4.930 4.340 -0.002 0.000 0.297 23 R C -0.475 175.596 176.300 -0.382 0.000 0.984 23 R CA -0.760 55.049 56.100 -0.486 0.000 0.884 23 R CB 1.226 31.325 30.300 -0.335 0.000 1.182 23 R HN 0.479 nan 8.270 nan 0.000 0.442 24 L N 3.791 124.756 121.223 -0.430 0.000 2.416 24 L HA 0.305 4.644 4.340 -0.002 0.000 0.272 24 L C -0.338 176.178 176.870 -0.590 0.000 1.161 24 L CA -0.025 54.552 54.840 -0.438 0.000 0.845 24 L CB 0.680 42.476 42.059 -0.439 0.000 1.119 24 L HN 0.710 nan 8.230 nan 0.000 0.464 25 H N 1.352 120.184 119.070 -0.396 0.000 3.137 25 H HA 0.239 4.793 4.556 -0.002 0.000 0.336 25 H C -1.088 174.260 175.328 0.034 0.000 1.055 25 H CA -0.354 55.570 56.048 -0.207 0.000 1.349 25 H CB 1.692 31.357 29.762 -0.161 0.000 1.939 25 H HN 0.527 nan 8.280 nan 0.000 0.487 26 S N 2.009 117.547 115.700 -0.270 0.000 2.578 26 S HA 0.158 4.627 4.470 -0.002 0.000 0.283 26 S C 0.699 175.063 174.600 -0.393 0.000 1.195 26 S CA -0.188 57.895 58.200 -0.196 0.000 1.050 26 S CB 0.806 63.978 63.200 -0.045 0.000 1.012 26 S HN 0.778 nan 8.310 nan 0.000 0.511 27 D N 2.938 123.248 120.400 -0.151 0.000 2.371 27 D HA -0.087 4.552 4.640 -0.002 0.000 0.221 27 D C 1.371 177.636 176.300 -0.059 0.000 0.986 27 D CA 0.649 54.608 54.000 -0.068 0.000 0.899 27 D CB -0.528 40.270 40.800 -0.004 0.000 0.902 27 D HN 0.613 nan 8.370 nan 0.000 0.530 28 I N -2.074 118.446 120.570 -0.083 0.000 3.603 28 I HA 0.136 4.305 4.170 -0.002 0.000 0.297 28 I C 0.294 176.376 176.117 -0.058 0.000 1.269 28 I CA -0.273 60.995 61.300 -0.053 0.000 1.361 28 I CB -0.212 37.761 38.000 -0.044 0.000 1.063 28 I HN -0.327 nan 8.210 nan 0.000 0.448 29 D N 1.923 122.263 120.400 -0.101 0.000 2.402 29 D HA -0.052 4.587 4.640 -0.002 0.000 0.268 29 D C 1.440 177.752 176.300 0.020 0.000 1.294 29 D CA 0.855 54.823 54.000 -0.053 0.000 0.945 29 D CB 0.815 41.573 40.800 -0.070 0.000 1.112 29 D HN 0.487 nan 8.370 nan 0.000 0.517 30 S N 2.551 118.260 115.700 0.014 0.000 2.527 30 S HA 0.137 4.606 4.470 -0.002 0.000 0.222 30 S C 1.642 176.268 174.600 0.044 0.000 0.985 30 S CA 0.504 58.721 58.200 0.027 0.000 0.921 30 S CB 0.159 63.365 63.200 0.009 0.000 0.772 30 S HN 0.774 nan 8.310 nan 0.000 0.529 31 G N 2.347 111.181 108.800 0.057 0.000 2.176 31 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.232 31 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.232 31 G C 0.481 175.403 174.900 0.037 0.000 0.986 31 G CA 0.383 45.521 45.100 0.063 0.000 0.643 31 G HN 0.698 nan 8.290 nan 0.000 0.522 32 D N 1.025 121.438 120.400 0.021 0.000 2.378 32 D HA 0.240 4.879 4.640 -0.002 0.000 0.222 32 D C 1.861 178.165 176.300 0.007 0.000 0.980 32 D CA 1.041 55.047 54.000 0.009 0.000 0.907 32 D CB -1.005 39.795 40.800 -0.000 0.000 0.899 32 D HN 1.730 nan 8.370 nan 0.000 0.527 33 G N 0.801 109.609 108.800 0.013 0.000 2.198 33 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.260 33 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.260 33 G C 0.437 175.326 174.900 -0.019 0.000 1.025 33 G CA 0.234 45.339 45.100 0.009 0.000 0.769 33 G HN 0.434 nan 8.290 nan 0.000 0.507 34 N N -0.272 118.406 118.700 -0.036 0.000 2.273 34 N HA 0.243 4.982 4.740 -0.002 0.000 0.231 34 N C 0.449 175.906 175.510 -0.089 0.000 1.134 34 N CA 0.282 53.302 53.050 -0.051 0.000 0.856 34 N CB 0.759 39.224 38.487 -0.037 0.000 1.068 34 N HN 0.776 nan 8.380 nan 0.000 0.510 35 I N -0.831 119.655 120.570 -0.139 0.000 2.569 35 I HA 0.386 4.555 4.170 -0.002 0.000 0.296 35 I C -1.091 174.821 176.117 -0.343 0.000 1.028 35 I CA -0.775 60.372 61.300 -0.255 0.000 1.082 35 I CB 2.238 40.042 38.000 -0.327 0.000 1.264 35 I HN -0.289 nan 8.210 nan 0.000 0.429 36 K N 6.196 126.380 120.400 -0.360 0.000 2.413 36 K HA 0.409 4.727 4.320 -0.002 0.000 0.257 36 K C -2.025 174.395 176.600 -0.301 0.000 0.946 36 K CA -0.568 55.570 56.287 -0.249 0.000 0.823 36 K CB 1.227 33.666 32.500 -0.103 0.000 1.109 36 K HN 0.622 nan 8.250 nan 0.000 0.427 37 Y N 4.545 124.859 120.300 0.023 0.000 2.350 37 Y HA 0.333 4.882 4.550 -0.002 0.000 0.340 37 Y C 0.100 176.030 175.900 0.049 0.000 1.006 37 Y CA -0.730 57.390 58.100 0.034 0.000 1.166 37 Y CB 0.891 39.371 38.460 0.033 0.000 1.168 37 Y HN 0.329 nan 8.280 nan 0.000 0.502 38 I N 5.328 126.017 120.570 0.199 0.000 2.330 38 I HA 0.180 4.348 4.170 -0.002 0.000 0.289 38 I C -0.888 175.333 176.117 0.173 0.000 1.001 38 I CA -0.680 60.708 61.300 0.148 0.000 1.193 38 I CB 1.113 39.171 38.000 0.098 0.000 1.345 38 I HN 0.394 nan 8.210 nan 0.000 0.461 39 L N 7.793 129.116 121.223 0.166 0.000 2.289 39 L HA 0.606 4.944 4.340 -0.002 0.000 0.285 39 L C 0.140 177.086 176.870 0.127 0.000 1.049 39 L CA 0.531 55.479 54.840 0.180 0.000 0.804 39 L CB 1.163 43.337 42.059 0.192 0.000 1.195 39 L HN 0.750 nan 8.230 nan 0.000 0.428 40 S N 2.673 118.435 115.700 0.103 0.000 2.685 40 S HA 1.039 5.508 4.470 -0.002 0.000 0.282 40 S C -0.197 174.421 174.600 0.029 0.000 1.159 40 S CA -0.195 58.045 58.200 0.067 0.000 0.833 40 S CB 1.337 64.573 63.200 0.059 0.000 1.151 40 S HN 1.719 nan 8.310 nan 0.000 0.485 41 G N 0.360 109.179 108.800 0.032 0.000 2.466 41 G HA2 0.026 3.985 3.960 -0.002 0.000 0.316 41 G HA3 0.026 3.985 3.960 -0.002 0.000 0.316 41 G C -1.275 173.663 174.900 0.063 0.000 1.270 41 G CA -0.694 44.416 45.100 0.017 0.000 0.982 41 G HN 0.969 nan 8.290 nan 0.000 0.506 42 E N 0.881 121.134 120.200 0.088 0.000 2.606 42 E HA 0.338 4.687 4.350 -0.002 0.000 0.248 42 E C 1.358 178.124 176.600 0.276 0.000 1.005 42 E CA 1.398 57.918 56.400 0.199 0.000 0.946 42 E CB 0.092 29.948 29.700 0.261 0.000 0.928 42 E HN 2.225 nan 8.360 nan 0.000 0.494 43 G N 2.605 111.529 108.800 0.207 0.000 2.184 43 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.264 43 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.264 43 G C 0.432 175.411 174.900 0.131 0.000 0.975 43 G CA -0.006 45.158 45.100 0.107 0.000 0.642 43 G HN 0.799 nan 8.290 nan 0.000 0.536 44 A N -0.198 122.723 122.820 0.167 0.000 2.488 44 A HA 0.644 4.963 4.320 -0.002 0.000 0.249 44 A C 2.061 179.697 177.584 0.087 0.000 1.083 44 A CA 1.752 53.878 52.037 0.149 0.000 0.768 44 A CB -0.039 19.032 19.000 0.118 0.000 1.017 44 A HN 2.353 nan 8.150 nan 0.000 0.496 45 G N 1.503 110.351 108.800 0.080 0.000 2.184 45 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.264 45 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.264 45 G C 0.746 175.654 174.900 0.013 0.000 0.975 45 G CA 1.677 46.805 45.100 0.046 0.000 0.642 45 G HN 1.891 nan 8.290 nan 0.000 0.536 46 T N -2.376 112.171 114.554 -0.012 0.000 3.447 46 T HA 0.424 4.772 4.350 -0.002 0.000 0.218 46 T C 2.135 176.752 174.700 -0.137 0.000 0.972 46 T CA 0.632 62.698 62.100 -0.057 0.000 1.264 46 T CB -0.059 68.779 68.868 -0.050 0.000 1.284 46 T HN 0.126 nan 8.240 nan 0.000 0.361 47 I N 0.480 120.889 120.570 -0.268 0.000 2.202 47 I HA 0.136 4.305 4.170 -0.002 0.000 0.242 47 I C 0.143 175.871 176.117 -0.648 0.000 1.091 47 I CA 1.107 62.063 61.300 -0.574 0.000 1.368 47 I CB -0.145 37.253 38.000 -1.003 0.000 1.058 47 I HN 0.150 nan 8.210 nan 0.000 0.410 48 F N 0.104 120.001 119.950 -0.089 0.000 2.436 48 F HA 0.534 5.059 4.527 -0.002 0.000 0.340 48 F C -0.193 175.609 175.800 0.004 0.000 1.113 48 F CA -0.844 57.132 58.000 -0.040 0.000 1.022 48 F CB 1.348 40.325 39.000 -0.039 0.000 1.128 48 F HN -0.411 nan 8.300 nan 0.000 0.466 49 V N 4.771 124.803 119.914 0.198 0.000 2.735 49 V HA 0.481 4.600 4.120 -0.002 0.000 0.310 49 V C -0.603 175.582 176.094 0.152 0.000 1.061 49 V CA -0.908 61.474 62.300 0.136 0.000 0.913 49 V CB 2.537 34.408 31.823 0.080 0.000 1.005 49 V HN 0.712 nan 8.190 nan 0.000 0.428 50 I N 2.247 122.892 120.570 0.126 0.000 2.693 50 I HA 0.527 4.696 4.170 -0.002 0.000 0.303 50 I C -0.926 175.251 176.117 0.100 0.000 1.025 50 I CA -0.476 60.891 61.300 0.112 0.000 1.086 50 I CB 2.077 40.144 38.000 0.111 0.000 1.268 50 I HN 0.666 nan 8.210 nan 0.000 0.440 51 D N 4.691 125.148 120.400 0.095 0.000 2.317 51 D HA 0.082 4.721 4.640 -0.002 0.000 0.234 51 D C 0.203 176.577 176.300 0.123 0.000 1.112 51 D CA -0.287 53.766 54.000 0.088 0.000 0.840 51 D CB 1.322 42.167 40.800 0.075 0.000 1.078 51 D HN 0.582 nan 8.370 nan 0.000 0.486 52 D N 3.051 123.528 120.400 0.128 0.000 2.363 52 D HA -0.100 4.539 4.640 -0.002 0.000 0.220 52 D C 1.299 177.716 176.300 0.196 0.000 0.994 52 D CA 0.664 54.773 54.000 0.182 0.000 0.890 52 D CB 0.207 41.077 40.800 0.117 0.000 0.906 52 D HN 0.362 nan 8.370 nan 0.000 0.530 53 K N 0.347 120.836 120.400 0.147 0.000 2.078 53 K HA -0.039 4.280 4.320 -0.002 0.000 0.203 53 K C 2.046 178.767 176.600 0.202 0.000 1.043 53 K CA 1.108 57.474 56.287 0.132 0.000 0.960 53 K CB 0.078 32.621 32.500 0.073 0.000 0.761 53 K HN 0.138 nan 8.250 nan 0.000 0.448 54 S N -1.075 114.712 115.700 0.145 0.000 2.446 54 S HA 0.102 4.571 4.470 -0.002 0.000 0.225 54 S C 1.469 176.097 174.600 0.046 0.000 1.016 54 S CA 0.718 58.978 58.200 0.100 0.000 0.943 54 S CB 0.218 63.445 63.200 0.046 0.000 0.786 54 S HN 0.572 nan 8.310 nan 0.000 0.508 55 G N 1.558 110.380 108.800 0.036 0.000 2.179 55 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.260 55 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.260 55 G C -0.214 174.549 174.900 -0.228 0.000 0.977 55 G CA 0.035 44.987 45.100 -0.247 0.000 0.641 55 G HN 0.554 nan 8.290 nan 0.000 0.533 56 N N 0.427 119.054 118.700 -0.122 0.000 2.520 56 N HA 0.475 5.214 4.740 -0.002 0.000 0.273 56 N C 0.367 175.808 175.510 -0.115 0.000 1.155 56 N CA 0.191 53.140 53.050 -0.168 0.000 0.967 56 N CB 1.054 39.486 38.487 -0.092 0.000 1.092 56 N HN 0.360 nan 8.380 nan 0.000 0.457 57 I N 2.132 122.550 120.570 -0.254 0.000 2.412 57 I HA 0.231 4.400 4.170 -0.002 0.000 0.296 57 I C 0.312 176.288 176.117 -0.235 0.000 0.987 57 I CA -0.567 60.654 61.300 -0.133 0.000 1.180 57 I CB 1.039 38.953 38.000 -0.144 0.000 1.340 57 I HN 0.263 nan 8.210 nan 0.000 0.455 58 H N 3.703 122.787 119.070 0.023 0.000 2.621 58 H HA 0.627 5.182 4.556 -0.002 0.000 0.360 58 H C -0.581 174.804 175.328 0.095 0.000 1.163 58 H CA -0.834 55.230 56.048 0.028 0.000 1.194 58 H CB 2.323 32.081 29.762 -0.008 0.000 1.649 58 H HN 0.669 nan 8.280 nan 0.000 0.532 59 A N 0.876 123.796 122.820 0.167 0.000 2.301 59 A HA 0.319 4.638 4.320 -0.002 0.000 0.312 59 A C 1.153 178.724 177.584 -0.021 0.000 1.182 59 A CA -0.071 51.971 52.037 0.009 0.000 0.826 59 A CB 0.494 19.502 19.000 0.014 0.000 1.134 59 A HN 0.852 nan 8.150 nan 0.000 0.501 60 T N -0.334 114.150 114.554 -0.115 0.000 3.000 60 T HA 0.254 4.603 4.350 -0.002 0.000 0.248 60 T C 0.660 175.315 174.700 -0.076 0.000 1.034 60 T CA 0.467 62.523 62.100 -0.073 0.000 1.060 60 T CB -0.147 68.676 68.868 -0.074 0.000 0.983 60 T HN 0.527 nan 8.240 nan 0.000 0.482 61 K N 1.617 121.948 120.400 -0.116 0.000 2.139 61 K HA 0.559 4.878 4.320 -0.002 0.000 0.243 61 K C -0.532 176.037 176.600 -0.052 0.000 0.983 61 K CA -0.619 55.618 56.287 -0.084 0.000 0.890 61 K CB 1.223 33.658 32.500 -0.108 0.000 1.090 61 K HN 0.031 nan 8.250 nan 0.000 0.445 62 T N 2.112 116.653 114.554 -0.023 0.000 2.902 62 T HA 0.155 4.504 4.350 -0.002 0.000 0.301 62 T C -0.121 174.580 174.700 0.002 0.000 1.012 62 T CA 0.055 62.155 62.100 0.000 0.000 1.151 62 T CB -0.056 68.817 68.868 0.008 0.000 0.946 62 T HN 0.216 nan 8.240 nan 0.000 0.542 63 L N 3.010 124.248 121.223 0.025 0.000 2.346 63 L HA 0.549 4.887 4.340 -0.002 0.000 0.274 63 L C -0.254 176.657 176.870 0.069 0.000 1.007 63 L CA -0.920 53.954 54.840 0.057 0.000 0.818 63 L CB 1.912 44.022 42.059 0.085 0.000 1.284 63 L HN 0.530 nan 8.230 nan 0.000 0.424 64 D N 1.298 121.746 120.400 0.080 0.000 2.440 64 D HA 0.201 4.839 4.640 -0.002 0.000 0.252 64 D C 0.711 177.050 176.300 0.064 0.000 1.180 64 D CA -0.580 53.455 54.000 0.059 0.000 0.894 64 D CB 1.453 42.277 40.800 0.040 0.000 1.111 64 D HN 0.402 nan 8.370 nan 0.000 0.544 65 R N 2.923 123.461 120.500 0.063 0.000 2.133 65 R HA -0.232 4.106 4.340 -0.002 0.000 0.247 65 R C 1.419 177.734 176.300 0.025 0.000 1.151 65 R CA 2.159 58.292 56.100 0.054 0.000 0.971 65 R CB -0.021 30.308 30.300 0.049 0.000 0.866 65 R HN 0.402 nan 8.270 nan 0.000 0.447 66 E N 0.411 120.623 120.200 0.020 0.000 2.058 66 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 66 E C 1.618 178.221 176.600 0.004 0.000 0.997 66 E CA 2.162 58.567 56.400 0.009 0.000 0.801 66 E CB -0.046 29.660 29.700 0.009 0.000 0.746 66 E HN 0.592 nan 8.360 nan 0.000 0.450 67 E N -0.898 119.310 120.200 0.014 0.000 2.106 67 E HA -0.081 4.267 4.350 -0.002 0.000 0.192 67 E C 0.288 176.881 176.600 -0.011 0.000 0.984 67 E CA 0.626 57.032 56.400 0.011 0.000 0.806 67 E CB 0.253 29.971 29.700 0.030 0.000 0.750 67 E HN -0.119 nan 8.360 nan 0.000 0.458 68 R N -1.171 119.317 120.500 -0.020 0.000 2.585 68 R HA 0.289 4.628 4.340 -0.002 0.000 0.288 68 R C -0.342 175.890 176.300 -0.112 0.000 1.194 68 R CA -0.078 55.949 56.100 -0.122 0.000 1.006 68 R CB 1.149 31.314 30.300 -0.226 0.000 1.229 68 R HN 0.071 nan 8.270 nan 0.000 0.412 69 A N 2.959 125.712 122.820 -0.111 0.000 1.930 69 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 69 A C 0.417 177.980 177.584 -0.034 0.000 1.175 69 A CA 1.404 53.414 52.037 -0.046 0.000 0.627 69 A CB 0.088 19.067 19.000 -0.035 0.000 0.815 69 A HN 0.683 nan 8.150 nan 0.000 0.443 70 Q N -3.700 115.994 119.800 -0.177 0.000 2.633 70 Q HA 0.640 4.979 4.340 -0.002 0.000 0.289 70 Q C -1.959 173.855 176.000 -0.310 0.000 0.940 70 Q CA -0.945 54.807 55.803 -0.084 0.000 0.785 70 Q CB 0.910 29.648 28.738 0.001 0.000 1.467 70 Q HN 0.198 nan 8.270 nan 0.000 0.401 71 Y N -0.312 120.026 120.300 0.064 0.000 2.442 71 Y HA 0.517 5.066 4.550 -0.002 0.000 0.344 71 Y C -0.575 175.274 175.900 -0.086 0.000 0.976 71 Y CA -0.811 57.311 58.100 0.038 0.000 1.040 71 Y CB 2.918 41.478 38.460 0.166 0.000 1.228 71 Y HN 0.597 nan 8.280 nan 0.000 0.451 72 T N 5.070 119.643 114.554 0.033 0.000 2.733 72 T HA 0.605 4.953 4.350 -0.002 0.000 0.294 72 T C -0.426 174.163 174.700 -0.186 0.000 0.956 72 T CA -0.397 61.642 62.100 -0.102 0.000 0.987 72 T CB -0.077 68.752 68.868 -0.065 0.000 0.920 72 T HN 0.314 nan 8.240 nan 0.000 0.470 73 L N 2.813 123.746 121.223 -0.483 0.000 2.319 73 L HA 0.668 5.006 4.340 -0.002 0.000 0.267 73 L C -0.065 176.461 176.870 -0.572 0.000 1.011 73 L CA -0.824 53.662 54.840 -0.590 0.000 0.818 73 L CB 1.913 43.415 42.059 -0.927 0.000 1.316 73 L HN 0.444 nan 8.230 nan 0.000 0.432 74 M N 1.600 121.065 119.600 -0.225 0.000 2.311 74 M HA 0.683 5.162 4.480 -0.002 0.000 0.325 74 M C -0.949 175.480 176.300 0.215 0.000 1.061 74 M CA -0.623 54.678 55.300 0.003 0.000 0.957 74 M CB 1.766 34.382 32.600 0.028 0.000 1.646 74 M HN 0.730 nan 8.290 nan 0.000 0.434 75 A N 4.552 127.587 122.820 0.359 0.000 2.306 75 A HA 0.669 4.988 4.320 -0.002 0.000 0.314 75 A C -0.976 176.739 177.584 0.217 0.000 1.164 75 A CA -0.385 51.865 52.037 0.356 0.000 0.822 75 A CB 1.036 20.237 19.000 0.335 0.000 1.130 75 A HN 0.884 nan 8.150 nan 0.000 0.496 76 Q N -0.358 119.565 119.800 0.206 0.000 2.379 76 Q HA 0.614 4.953 4.340 -0.002 0.000 0.278 76 Q C -1.193 174.903 176.000 0.160 0.000 1.068 76 Q CA -0.688 55.205 55.803 0.148 0.000 0.816 76 Q CB 2.590 31.390 28.738 0.105 0.000 1.387 76 Q HN 0.970 nan 8.270 nan 0.000 0.413 77 A N 1.829 124.701 122.820 0.086 0.000 2.323 77 A HA 0.670 4.989 4.320 -0.002 0.000 0.305 77 A C -0.649 176.893 177.584 -0.070 0.000 1.275 77 A CA -0.507 51.513 52.037 -0.027 0.000 0.804 77 A CB 0.485 19.480 19.000 -0.009 0.000 1.152 77 A HN 0.455 nan 8.150 nan 0.000 0.487 78 V N -0.037 119.814 119.914 -0.106 0.000 2.919 78 V HA 0.587 4.706 4.120 -0.002 0.000 0.316 78 V C -0.085 175.943 176.094 -0.110 0.000 1.077 78 V CA -0.997 61.257 62.300 -0.077 0.000 0.977 78 V CB 1.776 33.574 31.823 -0.041 0.000 1.039 78 V HN 0.773 nan 8.190 nan 0.000 0.441 79 D N 1.421 121.774 120.400 -0.077 0.000 2.390 79 D HA 0.082 4.721 4.640 -0.002 0.000 0.249 79 D C 1.052 177.313 176.300 -0.065 0.000 1.144 79 D CA -0.148 53.807 54.000 -0.075 0.000 0.880 79 D CB 1.530 42.300 40.800 -0.051 0.000 1.182 79 D HN 0.731 nan 8.370 nan 0.000 0.451 80 R N 2.871 123.329 120.500 -0.071 0.000 2.139 80 R HA -0.182 4.157 4.340 -0.002 0.000 0.243 80 R C 0.653 176.933 176.300 -0.033 0.000 1.145 80 R CA 2.044 58.112 56.100 -0.053 0.000 0.976 80 R CB 0.158 30.428 30.300 -0.050 0.000 0.866 80 R HN 0.496 nan 8.270 nan 0.000 0.449 81 D N -2.533 117.849 120.400 -0.030 0.000 2.856 81 D HA -0.025 4.614 4.640 -0.002 0.000 0.283 81 D C 1.663 177.952 176.300 -0.018 0.000 1.051 81 D CA 1.573 55.561 54.000 -0.020 0.000 0.965 81 D CB -0.885 39.905 40.800 -0.018 0.000 1.201 81 D HN 0.317 nan 8.370 nan 0.000 0.474 82 T N -0.990 113.552 114.554 -0.020 0.000 2.962 82 T HA -0.133 4.215 4.350 -0.002 0.000 0.270 82 T C 0.824 175.515 174.700 -0.015 0.000 1.088 82 T CA 1.291 63.381 62.100 -0.016 0.000 1.127 82 T CB -0.428 68.431 68.868 -0.016 0.000 0.883 82 T HN 0.087 nan 8.240 nan 0.000 0.493 83 N N -0.053 118.635 118.700 -0.020 0.000 2.765 83 N HA -0.164 4.575 4.740 -0.002 0.000 0.248 83 N C -0.286 175.214 175.510 -0.015 0.000 1.063 83 N CA 0.719 53.757 53.050 -0.019 0.000 0.862 83 N CB -1.093 37.388 38.487 -0.010 0.000 1.145 83 N HN 0.565 nan 8.380 nan 0.000 0.581 84 R N 0.996 121.486 120.500 -0.017 0.000 2.340 84 R HA 0.205 4.544 4.340 -0.002 0.000 0.300 84 R C -2.167 174.123 176.300 -0.017 0.000 1.069 84 R CA -1.437 54.655 56.100 -0.012 0.000 0.984 84 R CB 0.454 30.748 30.300 -0.010 0.000 1.003 84 R HN 0.068 nan 8.270 nan 0.000 0.459 85 P HA -0.111 nan 4.420 nan 0.000 0.261 85 P C -0.009 177.283 177.300 -0.013 0.000 1.173 85 P CA 0.569 63.664 63.100 -0.007 0.000 0.760 85 P CB 0.640 32.344 31.700 0.007 0.000 0.783 86 L N 1.470 122.680 121.223 -0.022 0.000 2.208 86 L HA 0.121 4.460 4.340 -0.002 0.000 0.196 86 L C 1.333 178.198 176.870 -0.007 0.000 1.130 86 L CA 0.567 55.393 54.840 -0.023 0.000 0.791 86 L CB -0.691 41.341 42.059 -0.046 0.000 0.969 86 L HN 0.265 nan 8.230 nan 0.000 0.468 87 E N 1.693 121.893 120.200 0.000 0.000 2.373 87 E HA 0.189 4.538 4.350 -0.002 0.000 0.263 87 E C -2.199 174.419 176.600 0.030 0.000 1.073 87 E CA -1.830 54.582 56.400 0.020 0.000 0.894 87 E CB 0.007 29.728 29.700 0.036 0.000 1.008 87 E HN 0.077 nan 8.360 nan 0.000 0.420 88 P HA 0.173 nan 4.420 nan 0.000 0.276 88 P C -2.389 174.945 177.300 0.056 0.000 1.230 88 P CA -1.241 61.882 63.100 0.039 0.000 0.776 88 P CB -0.261 31.461 31.700 0.037 0.000 0.888 89 P HA 0.043 nan 4.420 nan 0.000 0.265 89 P C -0.241 177.110 177.300 0.084 0.000 1.193 89 P CA 0.368 63.514 63.100 0.077 0.000 0.765 89 P CB 0.417 32.157 31.700 0.065 0.000 0.823 90 S N 0.976 116.745 115.700 0.115 0.000 2.546 90 S HA 0.339 4.807 4.470 -0.002 0.000 0.274 90 S C -0.559 174.140 174.600 0.166 0.000 1.121 90 S CA -0.876 57.396 58.200 0.119 0.000 0.887 90 S CB 1.771 65.040 63.200 0.114 0.000 1.094 90 S HN 0.371 nan 8.310 nan 0.000 0.474 91 E N 1.394 121.665 120.200 0.118 0.000 2.373 91 E HA 0.518 4.867 4.350 -0.002 0.000 0.263 91 E C -0.599 176.113 176.600 0.186 0.000 1.073 91 E CA -0.241 56.207 56.400 0.081 0.000 0.894 91 E CB 0.594 30.302 29.700 0.013 0.000 1.008 91 E HN 0.591 nan 8.360 nan 0.000 0.420 92 F N -0.987 118.957 119.950 -0.010 0.000 2.662 92 F HA 0.642 5.168 4.527 -0.002 0.000 0.312 92 F C -1.270 174.500 175.800 -0.048 0.000 1.113 92 F CA -1.207 56.757 58.000 -0.061 0.000 0.951 92 F CB 0.865 39.791 39.000 -0.123 0.000 1.344 92 F HN 0.174 nan 8.300 nan 0.000 0.462 93 I N 2.219 122.825 120.570 0.060 0.000 2.474 93 I HA 0.555 4.724 4.170 -0.002 0.000 0.294 93 I C -1.100 175.081 176.117 0.107 0.000 1.005 93 I CA -1.365 59.934 61.300 -0.001 0.000 1.113 93 I CB 2.159 40.171 38.000 0.019 0.000 1.289 93 I HN 0.454 nan 8.210 nan 0.000 0.436 94 V N 6.083 126.049 119.914 0.086 0.000 2.370 94 V HA 0.330 4.449 4.120 -0.002 0.000 0.283 94 V C -0.087 176.167 176.094 0.267 0.000 1.023 94 V CA -0.810 61.594 62.300 0.173 0.000 0.857 94 V CB 1.352 33.130 31.823 -0.074 0.000 0.985 94 V HN 0.614 nan 8.190 nan 0.000 0.443 95 K N 3.924 124.492 120.400 0.281 0.000 2.240 95 K HA 0.559 4.877 4.320 -0.002 0.000 0.271 95 K C -0.853 175.928 176.600 0.302 0.000 1.018 95 K CA -0.678 55.759 56.287 0.250 0.000 0.874 95 K CB 2.196 34.811 32.500 0.192 0.000 1.098 95 K HN 0.450 nan 8.250 nan 0.000 0.458 96 V N 3.228 123.306 119.914 0.272 0.000 2.470 96 V HA 0.029 4.148 4.120 -0.002 0.000 0.276 96 V C 0.187 176.389 176.094 0.180 0.000 1.040 96 V CA -0.401 62.053 62.300 0.256 0.000 1.008 96 V CB 0.846 32.820 31.823 0.250 0.000 0.990 96 V HN 0.631 nan 8.190 nan 0.000 0.477 97 Q N 3.367 123.277 119.800 0.184 0.000 2.274 97 Q HA 0.261 4.599 4.340 -0.002 0.000 0.256 97 Q C -0.005 176.029 176.000 0.058 0.000 0.927 97 Q CA -0.117 55.760 55.803 0.123 0.000 0.939 97 Q CB 0.805 29.640 28.738 0.160 0.000 1.201 97 Q HN 0.816 nan 8.270 nan 0.000 0.426 98 D N 0.000 120.420 120.400 0.033 0.000 6.856 98 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 98 D CA 0.000 54.005 54.000 0.009 0.000 0.868 98 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683