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 2xzn_1_F DATA FIRST_RESID 13 DATA SEQUENCE DDFQTHIHIR VEQRRGRKCF TTVEGIPPEF DYEKIMKYWK KWLSCNATIV DATA SEQUENCE EEDEGKKVIK LNGDHRNQIQ QFLSEEGIAA VDNITIHGI 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.392 176.300 0.153 0.000 2.045 13 D CA 0.000 54.059 54.000 0.099 0.000 0.868 13 D CB 0.000 40.846 40.800 0.077 0.000 0.688 14 D N 1.486 121.988 120.400 0.169 0.000 3.038 14 D HA 0.028 4.668 4.640 0.000 0.000 0.243 14 D C 1.416 177.847 176.300 0.217 0.000 1.245 14 D CA -0.352 53.785 54.000 0.228 0.000 0.871 14 D CB -0.118 40.814 40.800 0.221 0.000 1.089 14 D HN 0.355 nan 8.370 nan 0.000 0.464 15 F N 1.547 121.521 119.950 0.040 0.000 2.146 15 F HA -0.091 4.436 4.527 0.000 0.000 0.298 15 F C 1.201 176.958 175.800 -0.071 0.000 1.096 15 F CA 0.864 58.859 58.000 -0.008 0.000 1.275 15 F CB -0.087 38.908 39.000 -0.010 0.000 1.008 15 F HN -0.019 nan 8.300 nan 0.000 0.480 16 Q N 0.635 120.322 119.800 -0.187 0.000 2.498 16 Q HA -0.019 4.321 4.340 0.000 0.000 0.299 16 Q C -0.188 175.399 176.000 -0.689 0.000 1.178 16 Q CA 0.974 56.523 55.803 -0.423 0.000 0.997 16 Q CB -0.072 28.519 28.738 -0.245 0.000 1.306 16 Q HN 0.149 nan 8.270 nan 0.000 0.468 17 T N 1.841 116.021 114.554 -0.623 0.000 2.749 17 T HA 0.285 4.636 4.350 0.000 0.000 0.287 17 T C -0.725 173.641 174.700 -0.557 0.000 0.970 17 T CA -0.700 61.090 62.100 -0.516 0.000 0.980 17 T CB 0.355 69.050 68.868 -0.289 0.000 0.924 17 T HN 0.351 nan 8.240 nan 0.000 0.456 18 H N 3.258 122.260 119.070 -0.113 0.000 2.685 18 H HA 0.407 4.963 4.556 0.000 0.000 0.307 18 H C -0.267 174.888 175.328 -0.289 0.000 1.017 18 H CA -0.636 55.306 56.048 -0.177 0.000 1.237 18 H CB 0.832 30.502 29.762 -0.152 0.000 1.409 18 H HN 0.505 nan 8.280 nan 0.000 0.488 19 I N 4.247 124.722 120.570 -0.157 0.000 2.365 19 I HA 0.080 4.250 4.170 0.000 0.000 0.291 19 I C 0.091 176.111 176.117 -0.162 0.000 1.004 19 I CA -0.419 60.807 61.300 -0.123 0.000 1.311 19 I CB 0.722 38.719 38.000 -0.005 0.000 1.401 19 I HN 0.436 nan 8.210 nan 0.000 0.491 20 H N 7.368 126.550 119.070 0.186 0.000 2.511 20 H HA 0.477 5.033 4.556 0.000 0.000 0.328 20 H C -0.446 175.025 175.328 0.239 0.000 1.044 20 H CA -0.519 55.676 56.048 0.246 0.000 1.212 20 H CB 1.835 31.775 29.762 0.296 0.000 1.428 20 H HN 0.406 nan 8.280 nan 0.000 0.483 21 I N 4.807 125.591 120.570 0.356 0.000 2.328 21 I HA 0.198 4.368 4.170 0.000 0.000 0.287 21 I C 0.200 176.487 176.117 0.284 0.000 1.012 21 I CA -0.589 60.875 61.300 0.273 0.000 1.195 21 I CB 0.458 38.572 38.000 0.190 0.000 1.350 21 I HN 0.213 nan 8.210 nan 0.000 0.464 22 R N 5.008 125.657 120.500 0.249 0.000 2.598 22 R HA 0.675 5.015 4.340 0.000 0.000 0.279 22 R C -0.918 175.478 176.300 0.160 0.000 0.984 22 R CA -0.901 55.316 56.100 0.196 0.000 0.999 22 R CB 2.201 32.591 30.300 0.150 0.000 1.114 22 R HN 0.258 nan 8.270 nan 0.000 0.493 23 V N 2.634 122.623 119.914 0.125 0.000 2.419 23 V HA 0.274 4.394 4.120 0.000 0.000 0.287 23 V C -0.480 175.665 176.094 0.084 0.000 1.017 23 V CA -0.553 61.809 62.300 0.103 0.000 0.844 23 V CB 1.641 33.506 31.823 0.071 0.000 1.011 23 V HN 0.657 nan 8.190 nan 0.000 0.429 24 E N 2.945 123.210 120.200 0.108 0.000 2.227 24 E HA 0.421 4.771 4.350 0.000 0.000 0.268 24 E C -0.776 175.831 176.600 0.012 0.000 0.907 24 E CA -0.745 55.679 56.400 0.040 0.000 0.786 24 E CB 2.574 32.275 29.700 0.001 0.000 1.191 24 E HN 0.598 nan 8.360 nan 0.000 0.411 25 Q N 3.033 122.807 119.800 -0.044 0.000 2.406 25 Q HA 0.110 4.450 4.340 0.000 0.000 0.242 25 Q C 0.065 175.969 176.000 -0.159 0.000 1.036 25 Q CA -0.239 55.531 55.803 -0.056 0.000 0.904 25 Q CB 0.461 29.177 28.738 -0.036 0.000 1.244 25 Q HN 0.338 nan 8.270 nan 0.000 0.478 26 R N 2.699 123.055 120.500 -0.240 0.000 2.359 26 R HA 0.248 4.588 4.340 0.000 0.000 0.231 26 R C -0.375 175.829 176.300 -0.160 0.000 0.913 26 R CA 0.082 55.942 56.100 -0.399 0.000 1.075 26 R CB 0.406 30.044 30.300 -1.103 0.000 1.087 26 R HN 0.494 nan 8.270 nan 0.000 0.515 27 R N -1.268 119.194 120.500 -0.063 0.000 4.828 27 R HA 0.091 4.431 4.340 0.000 0.000 0.253 27 R C 0.453 176.752 176.300 -0.001 0.000 1.005 27 R CA 0.430 56.518 56.100 -0.019 0.000 1.405 27 R CB 0.308 30.618 30.300 0.017 0.000 1.224 27 R HN 0.242 nan 8.270 nan 0.000 0.617 28 G N 3.489 112.285 108.800 -0.007 0.000 2.985 28 G HA2 -0.417 3.543 3.960 0.000 0.000 0.362 28 G HA3 -0.417 3.543 3.960 0.000 0.000 0.362 28 G C 0.746 175.648 174.900 0.003 0.000 1.381 28 G CA 1.472 46.572 45.100 -0.001 0.000 1.360 28 G HN 0.533 nan 8.290 nan 0.000 0.810 29 R N 1.049 121.557 120.500 0.013 0.000 2.535 29 R HA 0.212 4.552 4.340 0.000 0.000 0.323 29 R C 0.731 177.051 176.300 0.032 0.000 0.979 29 R CA 0.362 56.472 56.100 0.016 0.000 1.120 29 R CB 0.139 30.445 30.300 0.012 0.000 1.306 29 R HN 0.480 nan 8.270 nan 0.000 0.540 30 K N 1.253 121.683 120.400 0.050 0.000 2.297 30 K HA 0.170 4.490 4.320 0.000 0.000 0.286 30 K C -1.048 175.637 176.600 0.142 0.000 1.053 30 K CA -0.314 56.030 56.287 0.095 0.000 0.940 30 K CB 0.729 33.300 32.500 0.118 0.000 1.019 30 K HN 0.064 nan 8.250 nan 0.000 0.475 31 C N 3.677 123.078 119.300 0.167 0.000 2.401 31 C HA 0.606 5.066 4.460 0.000 0.000 0.356 31 C C -0.877 174.379 174.990 0.443 0.000 1.192 31 C CA -0.851 58.300 59.018 0.221 0.000 2.028 31 C CB 0.225 28.017 27.740 0.087 0.000 2.344 31 C HN 0.740 nan 8.230 nan 0.000 0.525 32 F N 0.636 120.595 119.950 0.015 0.000 2.507 32 F HA 0.476 5.003 4.527 0.000 0.000 0.325 32 F C 0.530 176.363 175.800 0.054 0.000 1.116 32 F CA -0.448 57.580 58.000 0.046 0.000 0.930 32 F CB 1.711 40.742 39.000 0.051 0.000 1.146 32 F HN 0.451 nan 8.300 nan 0.000 0.447 33 T N 2.012 116.669 114.554 0.172 0.000 2.795 33 T HA 0.514 4.864 4.350 0.000 0.000 0.282 33 T C -0.252 174.588 174.700 0.234 0.000 0.980 33 T CA -0.415 61.792 62.100 0.178 0.000 1.012 33 T CB 1.203 70.173 68.868 0.171 0.000 0.936 33 T HN 0.454 nan 8.240 nan 0.000 0.457 34 T N 2.848 117.545 114.554 0.239 0.000 2.812 34 T HA 0.525 4.875 4.350 0.000 0.000 0.282 34 T C -0.678 174.181 174.700 0.266 0.000 0.990 34 T CA -0.451 61.794 62.100 0.241 0.000 0.960 34 T CB 0.990 69.982 68.868 0.207 0.000 0.948 34 T HN 0.336 nan 8.240 nan 0.000 0.438 35 V N 5.073 125.155 119.914 0.280 0.000 2.376 35 V HA 0.451 4.571 4.120 0.000 0.000 0.287 35 V C -0.451 175.788 176.094 0.241 0.000 1.015 35 V CA -0.880 61.597 62.300 0.296 0.000 0.834 35 V CB 1.342 33.411 31.823 0.410 0.000 1.001 35 V HN 0.942 nan 8.190 nan 0.000 0.428 36 E N 3.369 123.712 120.200 0.238 0.000 2.218 36 E HA 0.766 5.116 4.350 0.000 0.000 0.263 36 E C 0.415 177.129 176.600 0.191 0.000 0.879 36 E CA -0.585 55.944 56.400 0.215 0.000 0.762 36 E CB 1.952 31.778 29.700 0.209 0.000 1.166 36 E HN 0.779 nan 8.360 nan 0.000 0.415 37 G N 2.998 111.897 108.800 0.164 0.000 2.276 37 G HA2 -0.109 3.851 3.960 0.000 0.000 0.177 37 G HA3 -0.109 3.851 3.960 0.000 0.000 0.177 37 G C -0.212 174.736 174.900 0.080 0.000 1.017 37 G CA -0.785 44.369 45.100 0.090 0.000 0.750 37 G HN 0.480 nan 8.290 nan 0.000 0.506 38 I N 3.339 123.995 120.570 0.144 0.000 2.352 38 I HA 0.310 4.480 4.170 0.000 0.000 0.290 38 I C -1.545 174.654 176.117 0.137 0.000 1.036 38 I CA -2.201 59.154 61.300 0.092 0.000 1.336 38 I CB 1.171 39.142 38.000 -0.048 0.000 1.407 38 I HN -0.085 nan 8.210 nan 0.000 0.497 39 P HA 0.052 nan 4.420 nan 0.000 0.268 39 P C -2.030 175.275 177.300 0.010 0.000 1.204 39 P CA -1.270 61.852 63.100 0.038 0.000 0.768 39 P CB 0.134 31.786 31.700 -0.080 0.000 0.842 40 P HA -0.193 nan 4.420 nan 0.000 0.224 40 P C 1.109 178.359 177.300 -0.083 0.000 1.142 40 P CA 1.095 64.254 63.100 0.098 0.000 0.778 40 P CB 0.283 32.041 31.700 0.096 0.000 0.764 41 E N 0.734 120.724 120.200 -0.350 0.000 2.072 41 E HA -0.179 4.171 4.350 0.000 0.000 0.218 41 E C 0.508 176.848 176.600 -0.433 0.000 1.051 41 E CA 1.436 57.487 56.400 -0.581 0.000 0.880 41 E CB -0.958 28.025 29.700 -1.196 0.000 0.783 41 E HN 0.400 nan 8.360 nan 0.000 0.473 42 F N 0.860 120.728 119.950 -0.136 0.000 2.411 42 F HA 0.347 4.874 4.527 0.000 0.000 0.355 42 F C 0.300 175.986 175.800 -0.190 0.000 1.117 42 F CA -1.630 56.282 58.000 -0.146 0.000 1.139 42 F CB 0.232 39.129 39.000 -0.171 0.000 1.120 42 F HN -0.240 nan 8.300 nan 0.000 0.493 43 D N 2.314 122.787 120.400 0.120 0.000 2.390 43 D HA -0.018 4.622 4.640 0.000 0.000 0.249 43 D C 0.780 177.147 176.300 0.112 0.000 1.144 43 D CA 0.104 54.208 54.000 0.174 0.000 0.880 43 D CB 0.571 41.465 40.800 0.158 0.000 1.182 43 D HN 0.514 nan 8.370 nan 0.000 0.451 44 Y N 2.251 122.549 120.300 -0.003 0.000 2.193 44 Y HA -0.210 4.340 4.550 0.000 0.000 0.285 44 Y C 2.115 177.955 175.900 -0.101 0.000 1.166 44 Y CA 0.854 58.898 58.100 -0.094 0.000 1.181 44 Y CB -0.598 37.801 38.460 -0.102 0.000 0.976 44 Y HN 0.538 nan 8.280 nan 0.000 0.520 45 E N 0.458 120.745 120.200 0.144 0.000 2.136 45 E HA -0.322 4.028 4.350 0.000 0.000 0.208 45 E C 2.047 178.664 176.600 0.028 0.000 1.035 45 E CA 1.952 58.389 56.400 0.061 0.000 0.838 45 E CB -0.281 29.455 29.700 0.060 0.000 0.748 45 E HN 0.455 nan 8.360 nan 0.000 0.459 46 K N 0.142 120.558 120.400 0.025 0.000 2.366 46 K HA -0.070 4.250 4.320 0.000 0.000 0.198 46 K C 1.616 178.214 176.600 -0.005 0.000 1.044 46 K CA 0.425 56.722 56.287 0.017 0.000 0.973 46 K CB 0.229 32.741 32.500 0.020 0.000 0.767 46 K HN 0.004 nan 8.250 nan 0.000 0.475 47 I N 0.554 121.069 120.570 -0.092 0.000 3.228 47 I HA -0.086 4.084 4.170 0.000 0.000 0.279 47 I C 1.940 177.848 176.117 -0.348 0.000 1.221 47 I CA 0.501 61.657 61.300 -0.241 0.000 1.458 47 I CB -0.014 37.713 38.000 -0.456 0.000 1.105 47 I HN 0.156 nan 8.210 nan 0.000 0.445 48 M N 0.251 119.734 119.600 -0.194 0.000 2.067 48 M HA -0.231 4.249 4.480 0.000 0.000 0.260 48 M C 2.317 178.607 176.300 -0.017 0.000 1.069 48 M CA 1.708 56.937 55.300 -0.120 0.000 1.117 48 M CB -0.846 31.727 32.600 -0.045 0.000 1.334 48 M HN 0.171 nan 8.290 nan 0.000 0.407 49 K N -0.677 119.733 120.400 0.017 0.000 1.978 49 K HA -0.251 4.069 4.320 0.000 0.000 0.214 49 K C 2.124 178.787 176.600 0.105 0.000 1.049 49 K CA 1.845 58.167 56.287 0.058 0.000 0.939 49 K CB -0.537 32.004 32.500 0.067 0.000 0.721 49 K HN 0.133 nan 8.250 nan 0.000 0.441 50 Y N 0.142 120.458 120.300 0.027 0.000 2.102 50 Y HA -0.289 4.261 4.550 0.000 0.000 0.280 50 Y C 1.826 177.819 175.900 0.154 0.000 1.178 50 Y CA 2.032 60.167 58.100 0.057 0.000 1.146 50 Y CB -0.485 37.982 38.460 0.012 0.000 0.968 50 Y HN 0.276 nan 8.280 nan 0.000 0.504 51 W N 0.842 122.003 121.300 -0.232 0.000 2.363 51 W HA -0.141 4.519 4.660 0.000 0.000 0.296 51 W C 2.398 178.796 176.519 -0.200 0.000 1.212 51 W CA 1.633 58.816 57.345 -0.271 0.000 1.260 51 W CB -0.819 28.548 29.460 -0.156 0.000 1.131 51 W HN 0.047 nan 8.180 nan 0.000 0.530 52 K N 0.389 120.845 120.400 0.093 0.000 1.991 52 K HA -0.214 4.106 4.320 0.000 0.000 0.212 52 K C 1.898 178.459 176.600 -0.066 0.000 1.049 52 K CA 2.122 58.410 56.287 0.003 0.000 0.932 52 K CB -0.436 32.068 32.500 0.006 0.000 0.717 52 K HN 0.094 nan 8.250 nan 0.000 0.441 53 K N 0.008 120.363 120.400 -0.075 0.000 2.148 53 K HA -0.167 4.153 4.320 0.000 0.000 0.204 53 K C 1.900 178.414 176.600 -0.144 0.000 1.050 53 K CA 1.202 57.432 56.287 -0.095 0.000 0.942 53 K CB -0.204 32.261 32.500 -0.058 0.000 0.724 53 K HN 0.385 nan 8.250 nan 0.000 0.446 54 W N 1.752 122.737 121.300 -0.525 0.000 2.329 54 W HA -0.237 4.423 4.660 0.000 0.000 0.324 54 W C 1.318 177.589 176.519 -0.414 0.000 1.222 54 W CA 1.438 58.417 57.345 -0.609 0.000 1.270 54 W CB -0.124 28.793 29.460 -0.905 0.000 1.167 54 W HN -0.007 nan 8.180 nan 0.000 0.467 55 L N 0.953 121.932 121.223 -0.406 0.000 2.375 55 L HA 0.094 4.434 4.340 0.000 0.000 0.215 55 L C 0.750 177.379 176.870 -0.400 0.000 1.108 55 L CA 0.646 55.141 54.840 -0.575 0.000 0.830 55 L CB -0.699 40.899 42.059 -0.768 0.000 0.959 55 L HN -0.134 nan 8.230 nan 0.000 0.457 56 S N -0.013 115.524 115.700 -0.271 0.000 3.896 56 S HA -0.089 4.381 4.470 0.000 0.000 0.589 56 S C -0.342 174.164 174.600 -0.155 0.000 0.691 56 S CA 0.102 58.195 58.200 -0.179 0.000 1.396 56 S CB -1.846 61.256 63.200 -0.165 0.000 0.831 56 S HN 0.601 nan 8.310 nan 0.000 0.800 57 C N 0.072 119.296 119.300 -0.126 0.000 3.253 57 C HA 0.683 5.143 4.460 0.000 0.000 0.342 57 C C -0.519 174.435 174.990 -0.060 0.000 1.306 57 C CA -1.074 57.892 59.018 -0.086 0.000 1.207 57 C CB 1.315 29.000 27.740 -0.090 0.000 1.479 57 C HN 0.673 nan 8.230 nan 0.000 0.469 58 N N 0.751 119.417 118.700 -0.056 0.000 2.488 58 N HA 0.628 5.368 4.740 0.000 0.000 0.274 58 N C -0.099 175.375 175.510 -0.060 0.000 1.111 58 N CA 0.489 53.509 53.050 -0.051 0.000 0.974 58 N CB 1.781 40.238 38.487 -0.050 0.000 1.089 58 N HN 1.117 nan 8.380 nan 0.000 0.465 59 A N 1.977 124.781 122.820 -0.026 0.000 2.313 59 A HA 0.828 5.148 4.320 0.000 0.000 0.323 59 A C -0.524 177.050 177.584 -0.017 0.000 1.133 59 A CA -0.353 51.678 52.037 -0.010 0.000 0.847 59 A CB 1.223 20.238 19.000 0.025 0.000 1.308 59 A HN 0.565 nan 8.150 nan 0.000 0.475 60 T N 0.518 115.068 114.554 -0.008 0.000 3.047 60 T HA 0.390 4.740 4.350 0.000 0.000 0.340 60 T C -1.103 173.596 174.700 -0.001 0.000 1.421 60 T CA -0.231 61.869 62.100 -0.000 0.000 1.090 60 T CB 0.790 69.668 68.868 0.017 0.000 1.292 60 T HN 0.490 nan 8.240 nan 0.000 0.480 61 I N 2.728 123.286 120.570 -0.021 0.000 2.312 61 I HA 0.465 4.636 4.170 0.000 0.000 0.290 61 I C -0.284 175.804 176.117 -0.048 0.000 1.008 61 I CA -0.890 60.377 61.300 -0.055 0.000 1.226 61 I CB 1.322 39.256 38.000 -0.110 0.000 1.371 61 I HN 0.258 nan 8.210 nan 0.000 0.468 62 V N 5.957 125.853 119.914 -0.029 0.000 2.472 62 V HA 0.328 4.448 4.120 0.000 0.000 0.290 62 V C 0.023 176.091 176.094 -0.044 0.000 1.037 62 V CA -0.559 61.735 62.300 -0.011 0.000 0.908 62 V CB 1.719 33.563 31.823 0.035 0.000 0.985 62 V HN 0.725 nan 8.190 nan 0.000 0.454 63 E N 3.144 123.320 120.200 -0.041 0.000 2.402 63 E HA 0.397 4.747 4.350 0.000 0.000 0.244 63 E C -0.855 175.732 176.600 -0.022 0.000 0.945 63 E CA -0.377 55.993 56.400 -0.051 0.000 0.774 63 E CB 0.991 30.646 29.700 -0.076 0.000 1.296 63 E HN 0.803 nan 8.360 nan 0.000 0.414 64 E N 2.674 122.870 120.200 -0.007 0.000 2.222 64 E HA 0.221 4.571 4.350 0.000 0.000 0.272 64 E C -1.000 175.603 176.600 0.005 0.000 0.982 64 E CA -0.875 55.527 56.400 0.003 0.000 0.842 64 E CB 0.987 30.693 29.700 0.011 0.000 1.144 64 E HN 0.352 nan 8.360 nan 0.000 0.397 65 D N 2.759 123.162 120.400 0.006 0.000 3.357 65 D HA -0.181 4.459 4.640 0.000 0.000 0.238 65 D C 0.344 176.648 176.300 0.007 0.000 1.126 65 D CA 0.922 54.928 54.000 0.010 0.000 0.984 65 D CB -0.849 39.962 40.800 0.018 0.000 0.925 65 D HN 0.738 nan 8.370 nan 0.000 0.414 66 E N -0.077 120.124 120.200 0.002 0.000 2.711 66 E HA -0.387 3.963 4.350 0.000 0.000 0.258 66 E C 1.902 178.500 176.600 -0.004 0.000 1.094 66 E CA 2.396 58.795 56.400 -0.002 0.000 1.444 66 E CB -0.593 29.109 29.700 0.003 0.000 1.291 66 E HN 0.659 nan 8.360 nan 0.000 0.435 67 G N 0.702 109.507 108.800 0.007 0.000 2.441 67 G HA2 -0.093 3.867 3.960 0.000 0.000 0.212 67 G HA3 -0.093 3.867 3.960 0.000 0.000 0.212 67 G C 0.247 175.154 174.900 0.011 0.000 1.164 67 G CA -0.104 45.003 45.100 0.012 0.000 0.811 67 G HN 0.054 nan 8.290 nan 0.000 0.535 68 K N 1.595 122.006 120.400 0.018 0.000 2.382 68 K HA 0.209 4.529 4.320 0.000 0.000 0.286 68 K C -0.379 176.208 176.600 -0.022 0.000 1.062 68 K CA 0.318 56.620 56.287 0.025 0.000 1.000 68 K CB 0.804 33.331 32.500 0.046 0.000 0.954 68 K HN 0.047 nan 8.250 nan 0.000 0.470 69 K N 2.798 123.161 120.400 -0.061 0.000 2.240 69 K HA 0.299 4.619 4.320 0.000 0.000 0.271 69 K C -0.898 175.615 176.600 -0.145 0.000 1.018 69 K CA -0.575 55.560 56.287 -0.252 0.000 0.874 69 K CB 1.421 33.501 32.500 -0.701 0.000 1.098 69 K HN 0.232 nan 8.250 nan 0.000 0.458 70 V N 5.184 125.038 119.914 -0.101 0.000 2.555 70 V HA 0.402 4.522 4.120 0.000 0.000 0.302 70 V C -0.041 176.066 176.094 0.022 0.000 1.038 70 V CA -0.905 61.411 62.300 0.027 0.000 0.887 70 V CB 1.912 33.776 31.823 0.068 0.000 0.991 70 V HN 0.687 nan 8.190 nan 0.000 0.434 71 I N 4.383 125.009 120.570 0.094 0.000 2.304 71 I HA 0.378 4.548 4.170 0.000 0.000 0.291 71 I C 0.143 176.335 176.117 0.126 0.000 1.018 71 I CA -0.204 61.134 61.300 0.064 0.000 1.260 71 I CB 1.020 39.000 38.000 -0.034 0.000 1.390 71 I HN 0.536 nan 8.210 nan 0.000 0.475 72 K N 9.065 129.524 120.400 0.097 0.000 2.521 72 K HA 0.488 4.808 4.320 0.000 0.000 0.248 72 K C -1.160 175.445 176.600 0.009 0.000 0.978 72 K CA -0.538 55.816 56.287 0.113 0.000 0.947 72 K CB 0.808 33.399 32.500 0.153 0.000 1.165 72 K HN 0.574 nan 8.250 nan 0.000 0.445 73 L N 1.089 122.328 121.223 0.027 0.000 2.313 73 L HA 0.621 4.961 4.340 0.000 0.000 0.268 73 L C -0.419 176.315 176.870 -0.225 0.000 1.010 73 L CA -1.264 53.549 54.840 -0.044 0.000 0.814 73 L CB 1.221 43.377 42.059 0.161 0.000 1.304 73 L HN 0.328 nan 8.230 nan 0.000 0.441 74 N N 0.532 119.064 118.700 -0.280 0.000 2.509 74 N HA 0.671 5.411 4.740 0.000 0.000 0.287 74 N C 0.312 175.868 175.510 0.077 0.000 1.121 74 N CA 0.304 53.166 53.050 -0.313 0.000 0.977 74 N CB 1.758 40.060 38.487 -0.307 0.000 1.167 74 N HN 1.075 nan 8.380 nan 0.000 0.476 75 G N 0.421 109.234 108.800 0.022 0.000 2.214 75 G HA2 -0.101 3.859 3.960 0.000 0.000 0.200 75 G HA3 -0.101 3.859 3.960 0.000 0.000 0.200 75 G C -1.487 173.187 174.900 -0.377 0.000 1.126 75 G CA 0.162 45.189 45.100 -0.121 0.000 1.284 75 G HN 0.795 nan 8.290 nan 0.000 0.493 76 D N -0.036 119.757 120.400 -1.012 0.000 3.201 76 D HA 0.078 4.718 4.640 0.000 0.000 0.134 76 D C -0.599 175.279 176.300 -0.703 0.000 0.986 76 D CA -0.175 53.489 54.000 -0.559 0.000 1.816 76 D CB -1.150 39.497 40.800 -0.255 0.000 0.984 76 D HN 0.605 nan 8.370 nan 0.000 0.841 77 H N 2.201 121.254 119.070 -0.029 0.000 2.567 77 H HA 0.166 4.722 4.556 0.000 0.000 0.267 77 H C 1.816 177.110 175.328 -0.057 0.000 1.148 77 H CA -0.104 55.902 56.048 -0.071 0.000 1.031 77 H CB 0.453 30.139 29.762 -0.127 0.000 1.691 77 H HN 0.383 nan 8.280 nan 0.000 0.588 78 R N 1.273 121.774 120.500 0.003 0.000 2.113 78 R HA -0.177 4.163 4.340 0.000 0.000 0.244 78 R C 1.328 177.649 176.300 0.034 0.000 1.142 78 R CA 1.708 57.828 56.100 0.034 0.000 0.953 78 R CB -0.496 29.826 30.300 0.036 0.000 0.860 78 R HN 0.240 nan 8.270 nan 0.000 0.438 79 N N 1.108 119.822 118.700 0.023 0.000 2.094 79 N HA -0.197 4.543 4.740 0.000 0.000 0.191 79 N C 1.837 177.378 175.510 0.051 0.000 1.023 79 N CA 1.551 54.618 53.050 0.029 0.000 0.857 79 N CB -0.297 38.199 38.487 0.015 0.000 1.013 79 N HN 0.464 nan 8.380 nan 0.000 0.426 80 Q N 1.009 120.845 119.800 0.060 0.000 2.020 80 Q HA 0.060 4.400 4.340 0.000 0.000 0.198 80 Q C 2.541 178.607 176.000 0.110 0.000 0.974 80 Q CA 0.654 56.524 55.803 0.112 0.000 0.829 80 Q CB -0.439 28.357 28.738 0.096 0.000 0.894 80 Q HN 0.439 nan 8.270 nan 0.000 0.433 81 I N 1.346 121.910 120.570 -0.009 0.000 2.118 81 I HA -0.361 3.809 4.170 0.000 0.000 0.241 81 I C 2.875 179.054 176.117 0.104 0.000 1.070 81 I CA 1.765 63.031 61.300 -0.056 0.000 1.327 81 I CB -0.392 37.527 38.000 -0.134 0.000 1.034 81 I HN 0.314 nan 8.210 nan 0.000 0.405 82 Q N 0.911 120.756 119.800 0.075 0.000 2.096 82 Q HA -0.316 4.024 4.340 0.000 0.000 0.204 82 Q C 2.255 178.282 176.000 0.046 0.000 0.982 82 Q CA 2.003 57.840 55.803 0.057 0.000 0.850 82 Q CB -0.219 28.543 28.738 0.041 0.000 0.901 82 Q HN 0.516 nan 8.270 nan 0.000 0.422 83 Q N -0.874 118.971 119.800 0.074 0.000 2.224 83 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 83 Q C 1.674 177.730 176.000 0.093 0.000 0.970 83 Q CA 1.230 57.081 55.803 0.079 0.000 0.865 83 Q CB -0.109 28.695 28.738 0.111 0.000 0.922 83 Q HN 0.531 nan 8.270 nan 0.000 0.445 84 F N 0.389 120.315 119.950 -0.041 0.000 2.149 84 F HA -0.032 4.495 4.527 0.000 0.000 0.294 84 F C 1.494 177.245 175.800 -0.081 0.000 1.095 84 F CA 1.056 58.990 58.000 -0.109 0.000 1.276 84 F CB -0.272 38.591 39.000 -0.228 0.000 1.023 84 F HN 0.014 nan 8.300 nan 0.000 0.480 85 L N 0.267 121.249 121.223 -0.402 0.000 2.083 85 L HA -0.170 4.170 4.340 0.000 0.000 0.209 85 L C 2.696 179.364 176.870 -0.336 0.000 1.083 85 L CA 1.379 55.933 54.840 -0.477 0.000 0.752 85 L CB -1.248 40.717 42.059 -0.156 0.000 0.899 85 L HN 0.350 nan 8.230 nan 0.000 0.433 86 S N -0.087 115.498 115.700 -0.192 0.000 2.329 86 S HA -0.174 4.296 4.470 0.000 0.000 0.215 86 S C 1.745 176.259 174.600 -0.143 0.000 1.031 86 S CA 0.806 58.928 58.200 -0.130 0.000 0.985 86 S CB -0.570 62.592 63.200 -0.064 0.000 0.917 86 S HN 0.391 nan 8.310 nan 0.000 0.441 87 E N 1.037 121.165 120.200 -0.119 0.000 2.147 87 E HA -0.196 4.154 4.350 0.000 0.000 0.199 87 E C 2.260 178.766 176.600 -0.157 0.000 1.005 87 E CA 1.395 57.737 56.400 -0.097 0.000 0.810 87 E CB -0.118 29.555 29.700 -0.045 0.000 0.736 87 E HN 0.504 nan 8.360 nan 0.000 0.460 88 E N -1.181 118.848 120.200 -0.286 0.000 2.016 88 E HA -0.090 4.260 4.350 0.000 0.000 0.190 88 E C 1.732 178.192 176.600 -0.233 0.000 0.985 88 E CA 1.383 57.585 56.400 -0.329 0.000 0.802 88 E CB 0.132 29.462 29.700 -0.617 0.000 0.762 88 E HN 0.388 nan 8.360 nan 0.000 0.448 89 G N 0.511 109.168 108.800 -0.238 0.000 2.545 89 G HA2 -0.230 3.730 3.960 0.000 0.000 0.195 89 G HA3 -0.230 3.730 3.960 0.000 0.000 0.195 89 G C 1.188 176.013 174.900 -0.125 0.000 1.009 89 G CA 0.255 45.269 45.100 -0.144 0.000 0.703 89 G HN 0.298 nan 8.290 nan 0.000 0.479 90 I N -0.265 120.181 120.570 -0.207 0.000 2.730 90 I HA 0.361 4.531 4.170 0.000 0.000 0.266 90 I C 0.837 176.902 176.117 -0.086 0.000 1.228 90 I CA 1.618 62.811 61.300 -0.177 0.000 1.445 90 I CB -0.350 37.211 38.000 -0.731 0.000 1.102 90 I HN 0.960 nan 8.210 nan 0.000 0.464 91 A N 1.151 123.894 122.820 -0.129 0.000 2.485 91 A HA 0.769 5.089 4.320 0.000 0.000 0.285 91 A C -0.150 177.384 177.584 -0.083 0.000 1.045 91 A CA -0.158 51.826 52.037 -0.089 0.000 0.792 91 A CB 0.649 19.595 19.000 -0.091 0.000 1.307 91 A HN 0.388 nan 8.150 nan 0.000 0.406 92 A N 1.815 124.597 122.820 -0.063 0.000 2.511 92 A HA 0.443 4.763 4.320 0.000 0.000 0.242 92 A C 1.425 178.985 177.584 -0.041 0.000 1.069 92 A CA 0.338 52.345 52.037 -0.050 0.000 0.763 92 A CB -0.086 18.889 19.000 -0.041 0.000 1.001 92 A HN 1.697 nan 8.150 nan 0.000 0.498 93 V N 2.517 122.410 119.914 -0.035 0.000 2.439 93 V HA -0.304 3.816 4.120 0.000 0.000 0.253 93 V C 1.837 177.924 176.094 -0.012 0.000 1.074 93 V CA 2.656 64.942 62.300 -0.023 0.000 1.076 93 V CB -1.170 30.642 31.823 -0.018 0.000 0.664 93 V HN 0.931 nan 8.190 nan 0.000 0.461 94 D N 0.385 120.780 120.400 -0.009 0.000 2.077 94 D HA -0.107 4.533 4.640 0.000 0.000 0.196 94 D C 1.973 178.280 176.300 0.011 0.000 0.986 94 D CA 1.229 55.230 54.000 0.003 0.000 0.829 94 D CB -0.443 40.362 40.800 0.008 0.000 0.983 94 D HN 0.379 nan 8.370 nan 0.000 0.453 95 N N 0.398 119.104 118.700 0.009 0.000 2.585 95 N HA -0.054 4.686 4.740 0.000 0.000 0.188 95 N C 0.107 175.620 175.510 0.006 0.000 1.102 95 N CA 0.364 53.430 53.050 0.027 0.000 0.920 95 N CB 0.039 38.516 38.487 -0.017 0.000 0.963 95 N HN 0.339 nan 8.380 nan 0.000 0.447 96 I N 1.290 121.856 120.570 -0.007 0.000 2.371 96 I HA 0.057 4.227 4.170 0.000 0.000 0.290 96 I C 0.116 176.228 176.117 -0.009 0.000 1.028 96 I CA -0.024 61.271 61.300 -0.007 0.000 1.345 96 I CB 0.839 38.839 38.000 0.001 0.000 1.407 96 I HN -0.217 nan 8.210 nan 0.000 0.501 97 T N 7.194 121.741 114.554 -0.011 0.000 2.824 97 T HA 0.569 4.919 4.350 0.000 0.000 0.280 97 T C 0.074 174.722 174.700 -0.088 0.000 0.995 97 T CA -0.362 61.701 62.100 -0.063 0.000 1.009 97 T CB 1.264 70.123 68.868 -0.015 0.000 0.955 97 T HN 0.322 nan 8.240 nan 0.000 0.452 98 I N 3.339 123.820 120.570 -0.149 0.000 2.503 98 I HA 0.201 4.371 4.170 0.000 0.000 0.277 98 I C 0.089 176.144 176.117 -0.104 0.000 1.078 98 I CA -0.793 60.464 61.300 -0.072 0.000 1.184 98 I CB 0.246 38.235 38.000 -0.019 0.000 1.353 98 I HN 0.574 nan 8.210 nan 0.000 0.490 99 H N 5.036 124.156 119.070 0.083 0.000 3.216 99 H HA 0.259 4.815 4.556 0.000 0.000 0.263 99 H C 0.543 175.895 175.328 0.040 0.000 1.601 99 H CA -0.056 56.022 56.048 0.050 0.000 1.509 99 H CB 0.442 30.225 29.762 0.035 0.000 1.759 99 H HN 0.704 nan 8.280 nan 0.000 0.533 100 G N 3.769 112.629 108.800 0.099 0.000 2.502 100 G HA2 0.443 4.403 3.960 0.000 0.000 0.311 100 G HA3 0.443 4.403 3.960 0.000 0.000 0.311 100 G C 0.321 175.252 174.900 0.050 0.000 1.270 100 G CA -0.520 44.621 45.100 0.068 0.000 0.948 100 G HN 0.392 nan 8.290 nan 0.000 0.487 101 I N 0.000 120.597 120.570 0.045 0.000 2.984 101 I HA 0.000 4.170 4.170 0.000 0.000 0.288 101 I CA 0.000 61.318 61.300 0.030 0.000 1.566 101 I CB 0.000 38.014 38.000 0.024 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494