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 3dqv_1_R DATA FIRST_RESID 20 DATA SEQUENCE KRFEVKKWNA VALWAWDIVV DNCAICRNHI XDLCIECQAN QASATSEECT DATA SEQUENCE VAWGVCNHAF HFHCISRWLK TRQVCPLDNR EWEFQK 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.416 176.600 -0.307 0.000 0.988 20 K CA 0.000 56.173 56.287 -0.190 0.000 0.838 20 K CB 0.000 32.394 32.500 -0.178 0.000 1.064 21 R N 0.122 120.502 120.500 -0.200 0.000 2.767 21 R HA 0.117 4.457 4.340 -0.000 0.000 0.264 21 R C -0.089 176.038 176.300 -0.289 0.000 0.987 21 R CA 0.556 56.560 56.100 -0.160 0.000 1.114 21 R CB -0.096 30.166 30.300 -0.064 0.000 0.976 21 R HN 0.138 nan 8.270 nan 0.000 0.437 22 F N 0.910 120.859 119.950 -0.002 0.000 2.500 22 F HA 0.272 4.798 4.527 -0.001 0.000 0.349 22 F C 0.353 176.153 175.800 -0.002 0.000 1.127 22 F CA -0.425 57.577 58.000 0.003 0.000 0.998 22 F CB 1.573 40.575 39.000 0.002 0.000 1.237 22 F HN 0.253 nan 8.300 nan 0.000 0.439 23 E N 2.801 123.101 120.200 0.166 0.000 2.187 23 E HA 0.407 4.756 4.350 -0.000 0.000 0.268 23 E C -0.876 175.781 176.600 0.094 0.000 0.896 23 E CA -1.025 55.433 56.400 0.096 0.000 0.766 23 E CB 2.950 32.682 29.700 0.053 0.000 1.142 23 E HN 0.212 nan 8.360 nan 0.000 0.408 24 V N 3.400 123.352 119.914 0.063 0.000 2.694 24 V HA -0.088 4.032 4.120 -0.000 0.000 0.306 24 V C 1.200 177.348 176.094 0.090 0.000 1.054 24 V CA 0.938 63.285 62.300 0.080 0.000 1.161 24 V CB 0.729 32.565 31.823 0.021 0.000 0.916 24 V HN 0.785 nan 8.190 nan 0.000 0.490 25 K N 2.769 123.240 120.400 0.118 0.000 2.474 25 K HA 0.300 4.620 4.320 -0.000 0.000 0.204 25 K C 0.419 177.080 176.600 0.101 0.000 1.220 25 K CA -0.022 56.320 56.287 0.091 0.000 0.966 25 K CB 0.524 33.071 32.500 0.077 0.000 1.049 25 K HN 0.624 nan 8.250 nan 0.000 0.554 26 K N 0.265 120.753 120.400 0.147 0.000 2.575 26 K HA 0.099 4.418 4.320 -0.000 0.000 0.255 26 K C -2.415 174.329 176.600 0.240 0.000 0.953 26 K CA -0.663 55.710 56.287 0.143 0.000 0.840 26 K CB 0.970 33.513 32.500 0.071 0.000 1.303 26 K HN 0.087 nan 8.250 nan 0.000 0.438 27 W N 5.530 126.831 121.300 0.002 0.000 2.656 27 W HA 0.440 5.100 4.660 0.000 0.000 0.327 27 W C -1.199 175.318 176.519 -0.003 0.000 1.041 27 W CA -0.726 56.618 57.345 -0.001 0.000 1.229 27 W CB 1.630 31.090 29.460 -0.001 0.000 1.397 27 W HN 0.534 nan 8.180 nan 0.000 0.479 28 N N 4.530 122.721 118.700 -0.848 0.000 2.699 28 N HA 0.317 5.057 4.740 -0.000 0.000 0.232 28 N C -0.150 174.953 175.510 -0.678 0.000 1.027 28 N CA -0.084 52.631 53.050 -0.558 0.000 0.920 28 N CB 1.441 39.675 38.487 -0.422 0.000 1.148 28 N HN 0.372 nan 8.380 nan 0.000 0.509 29 A N 1.410 124.063 122.820 -0.278 0.000 2.340 29 A HA 0.620 4.940 4.320 -0.000 0.000 0.268 29 A C -0.047 177.521 177.584 -0.026 0.000 1.100 29 A CA -0.329 51.708 52.037 -0.001 0.000 0.803 29 A CB 0.632 19.791 19.000 0.266 0.000 1.043 29 A HN 0.303 nan 8.150 nan 0.000 0.488 30 V N 1.008 120.927 119.914 0.008 0.000 2.569 30 V HA 0.716 4.836 4.120 -0.000 0.000 0.301 30 V C 0.170 176.281 176.094 0.029 0.000 1.044 30 V CA -0.097 62.202 62.300 -0.003 0.000 0.874 30 V CB 1.157 32.960 31.823 -0.034 0.000 1.002 30 V HN 1.362 nan 8.190 nan 0.000 0.424 31 A N 4.805 127.642 122.820 0.029 0.000 2.469 31 A HA 0.946 5.266 4.320 -0.000 0.000 0.299 31 A C -1.202 176.407 177.584 0.042 0.000 1.098 31 A CA -0.700 51.358 52.037 0.035 0.000 0.737 31 A CB 1.657 20.679 19.000 0.036 0.000 1.312 31 A HN 0.785 nan 8.150 nan 0.000 0.414 32 L N 1.465 122.711 121.223 0.039 0.000 2.262 32 L HA 0.257 4.596 4.340 -0.000 0.000 0.288 32 L C -0.521 176.385 176.870 0.060 0.000 1.035 32 L CA -0.365 54.512 54.840 0.062 0.000 0.820 32 L CB 1.020 43.103 42.059 0.040 0.000 1.204 32 L HN 0.897 nan 8.230 nan 0.000 0.424 33 W N 5.747 126.984 121.300 -0.104 0.000 2.417 33 W HA 0.341 5.001 4.660 -0.000 0.000 0.332 33 W C -0.253 176.151 176.519 -0.192 0.000 1.413 33 W CA 0.044 57.289 57.345 -0.167 0.000 1.299 33 W CB 0.385 29.730 29.460 -0.192 0.000 1.304 33 W HN 0.529 nan 8.180 nan 0.000 0.565 34 A N 6.670 128.937 122.820 -0.922 0.000 2.517 34 A HA 0.390 4.710 4.320 -0.000 0.000 0.297 34 A C -1.879 175.233 177.584 -0.786 0.000 1.050 34 A CA -0.935 50.598 52.037 -0.840 0.000 0.694 34 A CB 0.264 19.061 19.000 -0.339 0.000 1.277 34 A HN 0.683 nan 8.150 nan 0.000 0.400 35 W N 2.516 123.456 121.300 -0.599 0.000 2.565 35 W HA 0.186 4.846 4.660 -0.000 0.000 0.325 35 W C 0.575 176.974 176.519 -0.201 0.000 1.408 35 W CA 0.287 57.418 57.345 -0.358 0.000 1.350 35 W CB 0.511 29.848 29.460 -0.205 0.000 1.426 35 W HN 0.724 nan 8.180 nan 0.000 0.538 36 D N 2.724 123.191 120.400 0.112 0.000 2.354 36 D HA 0.057 4.697 4.640 -0.000 0.000 0.238 36 D C -0.333 176.030 176.300 0.105 0.000 1.250 36 D CA 0.071 54.109 54.000 0.064 0.000 0.911 36 D CB 0.814 41.633 40.800 0.031 0.000 1.163 36 D HN 0.181 nan 8.370 nan 0.000 0.456 37 I N 1.544 122.149 120.570 0.059 0.000 2.325 37 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 37 I C -0.130 176.018 176.117 0.052 0.000 1.019 37 I CA -0.659 60.668 61.300 0.044 0.000 1.302 37 I CB 1.494 39.502 38.000 0.013 0.000 1.401 37 I HN -0.032 nan 8.210 nan 0.000 0.485 38 V N 7.232 127.178 119.914 0.054 0.000 2.427 38 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 38 V C 0.380 176.467 176.094 -0.011 0.000 1.034 38 V CA -0.479 61.850 62.300 0.048 0.000 0.893 38 V CB 2.023 33.880 31.823 0.057 0.000 0.982 38 V HN 0.544 nan 8.190 nan 0.000 0.452 39 V N 3.545 123.447 119.914 -0.019 0.000 2.988 39 V HA 0.315 4.435 4.120 -0.000 0.000 0.356 39 V C -0.050 176.022 176.094 -0.037 0.000 1.380 39 V CA 0.193 62.466 62.300 -0.045 0.000 1.184 39 V CB 0.142 31.938 31.823 -0.045 0.000 1.204 39 V HN 0.955 nan 8.190 nan 0.000 0.530 40 D N 0.169 120.545 120.400 -0.041 0.000 2.392 40 D HA 0.382 5.022 4.640 -0.000 0.000 0.246 40 D C -0.547 175.726 176.300 -0.044 0.000 1.013 40 D CA -0.395 53.576 54.000 -0.049 0.000 0.993 40 D CB 2.048 42.797 40.800 -0.085 0.000 1.219 40 D HN 0.367 nan 8.370 nan 0.000 0.538 41 N N -0.514 118.158 118.700 -0.046 0.000 2.466 41 N HA 0.234 4.974 4.740 -0.000 0.000 0.294 41 N C -0.616 174.835 175.510 -0.099 0.000 1.129 41 N CA -0.645 52.385 53.050 -0.034 0.000 0.931 41 N CB 1.802 40.285 38.487 -0.007 0.000 1.193 41 N HN 0.251 nan 8.380 nan 0.000 0.500 42 C N 2.468 121.742 119.300 -0.043 0.000 2.667 42 C HA 0.170 4.630 4.460 -0.000 0.000 0.385 42 C C 1.799 176.788 174.990 -0.002 0.000 1.299 42 C CA -0.535 58.482 59.018 -0.001 0.000 1.554 42 C CB -2.158 25.725 27.740 0.238 0.000 2.275 42 C HN 0.801 nan 8.230 nan 0.000 0.588 43 A N 5.139 127.934 122.820 -0.041 0.000 2.245 43 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 43 A C 1.723 179.269 177.584 -0.063 0.000 1.171 43 A CA 1.521 53.527 52.037 -0.051 0.000 0.688 43 A CB -0.316 18.640 19.000 -0.073 0.000 0.781 43 A HN 0.920 nan 8.150 nan 0.000 0.479 44 I N -1.396 119.154 120.570 -0.033 0.000 2.512 44 I HA -0.122 4.048 4.170 -0.000 0.000 0.247 44 I C 2.305 178.365 176.117 -0.095 0.000 1.094 44 I CA 1.158 62.359 61.300 -0.166 0.000 1.427 44 I CB 0.010 37.859 38.000 -0.252 0.000 1.149 44 I HN 0.570 nan 8.210 nan 0.000 0.438 45 C N -0.516 118.752 119.300 -0.053 0.000 3.070 45 C HA 0.386 4.846 4.460 -0.000 0.000 0.280 45 C C 1.148 176.100 174.990 -0.065 0.000 1.264 45 C CA -0.646 58.330 59.018 -0.069 0.000 1.690 45 C CB -0.519 27.147 27.740 -0.124 0.000 2.049 45 C HN 0.507 nan 8.230 nan 0.000 0.636 46 R N 1.148 121.620 120.500 -0.047 0.000 3.267 46 R HA -0.159 4.181 4.340 -0.000 0.000 0.254 46 R C -1.276 174.974 176.300 -0.083 0.000 0.993 46 R CA 0.934 57.000 56.100 -0.056 0.000 0.670 46 R CB -2.597 27.666 30.300 -0.061 0.000 1.125 46 R HN 0.716 nan 8.270 nan 0.000 0.434 47 N N -0.232 118.436 118.700 -0.054 0.000 2.357 47 N HA 0.279 5.019 4.740 -0.000 0.000 0.284 47 N C -0.895 174.614 175.510 -0.002 0.000 1.236 47 N CA -0.919 52.063 53.050 -0.114 0.000 0.774 47 N CB 0.736 39.175 38.487 -0.079 0.000 1.534 47 N HN 0.103 nan 8.380 nan 0.000 0.478 48 H N 1.106 120.207 119.070 0.051 0.000 3.157 48 H HA 0.082 4.638 4.556 0.000 0.000 0.299 48 H C 0.806 176.130 175.328 -0.006 0.000 0.961 48 H CA 0.402 56.456 56.048 0.010 0.000 1.428 48 H CB -0.086 29.676 29.762 -0.000 0.000 1.459 48 H HN 0.387 nan 8.280 nan 0.000 0.566 52 L N 1.133 122.439 121.223 0.139 0.000 2.456 52 L HA 0.421 4.760 4.340 -0.000 0.000 0.257 52 L C 1.017 177.888 176.870 0.002 0.000 1.162 52 L CA -0.631 54.273 54.840 0.106 0.000 0.808 52 L CB 0.746 42.838 42.059 0.055 0.000 1.136 52 L HN 0.647 nan 8.230 nan 0.000 0.466 53 C N -0.336 118.853 119.300 -0.185 0.000 2.411 53 C HA 0.368 4.828 4.460 -0.000 0.000 0.358 53 C C 1.830 176.712 174.990 -0.180 0.000 1.349 53 C CA -0.802 57.939 59.018 -0.462 0.000 2.326 53 C CB 0.107 27.532 27.740 -0.524 0.000 2.166 53 C HN 0.818 nan 8.230 nan 0.000 0.609 54 I N 1.006 121.478 120.570 -0.164 0.000 2.454 54 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 54 I C 2.413 178.504 176.117 -0.043 0.000 1.156 54 I CA 1.378 62.628 61.300 -0.083 0.000 1.433 54 I CB -0.500 37.457 38.000 -0.071 0.000 1.082 54 I HN 0.719 nan 8.210 nan 0.000 0.432 55 E N 0.604 120.787 120.200 -0.028 0.000 2.004 55 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 55 E C 2.321 178.928 176.600 0.011 0.000 0.985 55 E CA 1.340 57.740 56.400 0.001 0.000 0.832 55 E CB -0.856 28.860 29.700 0.026 0.000 0.787 55 E HN 0.420 nan 8.360 nan 0.000 0.466 56 C N 1.424 120.754 119.300 0.050 0.000 2.397 56 C HA -0.169 4.291 4.460 -0.000 0.000 0.282 56 C C 2.803 177.810 174.990 0.029 0.000 1.252 56 C CA 1.110 60.163 59.018 0.059 0.000 1.811 56 C CB -0.956 26.859 27.740 0.125 0.000 2.027 56 C HN 0.480 nan 8.230 nan 0.000 0.503 57 Q N 1.272 121.078 119.800 0.010 0.000 1.993 57 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 57 Q C 2.181 178.182 176.000 0.001 0.000 0.984 57 Q CA 2.683 58.487 55.803 0.002 0.000 0.837 57 Q CB -0.420 28.308 28.738 -0.017 0.000 0.902 57 Q HN 0.598 nan 8.270 nan 0.000 0.423 58 A N -0.007 122.811 122.820 -0.004 0.000 1.864 58 A HA 0.103 4.423 4.320 -0.000 0.000 0.213 58 A C 0.560 178.143 177.584 -0.003 0.000 1.266 58 A CA 0.379 52.413 52.037 -0.005 0.000 0.612 58 A CB -0.797 18.198 19.000 -0.009 0.000 0.940 58 A HN 0.484 nan 8.150 nan 0.000 0.463 59 N N 1.843 120.540 118.700 -0.006 0.000 2.030 59 N HA -0.018 4.721 4.740 -0.000 0.000 0.292 59 N C 0.290 175.797 175.510 -0.005 0.000 1.315 59 N CA 0.520 53.565 53.050 -0.009 0.000 0.810 59 N CB -0.024 38.454 38.487 -0.015 0.000 1.048 59 N HN 0.556 nan 8.380 nan 0.000 0.492 60 Q N 0.588 120.385 119.800 -0.005 0.000 3.159 60 Q HA 0.224 4.564 4.340 -0.000 0.000 0.197 60 Q C 0.219 176.217 176.000 -0.003 0.000 1.171 60 Q CA 0.049 55.850 55.803 -0.003 0.000 1.232 60 Q CB 0.252 28.988 28.738 -0.003 0.000 1.363 60 Q HN 0.730 nan 8.270 nan 0.000 0.699 61 A N -0.457 122.363 122.820 0.000 0.000 2.286 61 A HA 0.673 4.993 4.320 -0.000 0.000 0.286 61 A C -0.083 177.499 177.584 -0.004 0.000 1.097 61 A CA 0.758 52.796 52.037 0.001 0.000 0.821 61 A CB 0.619 19.622 19.000 0.005 0.000 1.076 61 A HN 0.811 nan 8.150 nan 0.000 0.490 62 S N -1.592 114.104 115.700 -0.006 0.000 2.621 62 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 62 S C 0.594 175.187 174.600 -0.011 0.000 1.131 62 S CA 0.309 58.503 58.200 -0.010 0.000 0.962 62 S CB -0.683 62.508 63.200 -0.015 0.000 1.199 62 S HN 2.086 nan 8.310 nan 0.000 0.474 63 A N -0.300 122.511 122.820 -0.014 0.000 2.206 63 A HA 0.487 4.806 4.320 -0.000 0.000 0.211 63 A C 1.847 179.417 177.584 -0.024 0.000 1.158 63 A CA 2.603 54.632 52.037 -0.014 0.000 0.761 63 A CB -1.273 17.720 19.000 -0.012 0.000 0.801 63 A HN 1.962 nan 8.150 nan 0.000 0.473 64 T N -0.912 113.621 114.554 -0.034 0.000 3.022 64 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 64 T C 1.394 176.049 174.700 -0.075 0.000 1.060 64 T CA 0.944 63.008 62.100 -0.061 0.000 1.013 64 T CB -0.422 68.405 68.868 -0.069 0.000 0.982 64 T HN 0.600 nan 8.240 nan 0.000 0.508 65 S N 2.368 118.045 115.700 -0.038 0.000 3.033 65 S HA 0.175 4.645 4.470 -0.000 0.000 0.258 65 S C 0.487 175.094 174.600 0.012 0.000 1.207 65 S CA -0.471 57.720 58.200 -0.015 0.000 1.248 65 S CB -1.064 62.136 63.200 0.000 0.000 0.932 65 S HN 0.746 nan 8.310 nan 0.000 0.472 66 E N 1.103 121.304 120.200 0.003 0.000 2.392 66 E HA 0.080 4.430 4.350 -0.000 0.000 0.256 66 E C 0.003 176.660 176.600 0.094 0.000 1.145 66 E CA -0.791 55.627 56.400 0.030 0.000 0.929 66 E CB 0.296 29.999 29.700 0.005 0.000 0.998 66 E HN 0.720 nan 8.360 nan 0.000 0.442 67 E N 0.182 120.418 120.200 0.061 0.000 2.537 67 E HA -0.109 4.241 4.350 -0.000 0.000 0.269 67 E C -0.663 175.980 176.600 0.071 0.000 1.038 67 E CA -0.201 56.234 56.400 0.057 0.000 0.977 67 E CB 0.313 30.028 29.700 0.024 0.000 0.973 67 E HN 0.473 nan 8.360 nan 0.000 0.456 68 C N 4.176 123.492 119.300 0.027 0.000 2.317 68 C HA 0.338 4.798 4.460 -0.000 0.000 0.306 68 C C -0.129 174.814 174.990 -0.078 0.000 1.087 68 C CA -0.256 58.700 59.018 -0.103 0.000 1.529 68 C CB -1.057 26.688 27.740 0.008 0.000 1.880 68 C HN 0.738 nan 8.230 nan 0.000 0.417 69 T N 3.324 117.839 114.554 -0.064 0.000 2.897 69 T HA 0.576 4.926 4.350 -0.000 0.000 0.278 69 T C 0.313 175.037 174.700 0.040 0.000 0.981 69 T CA -0.421 61.670 62.100 -0.015 0.000 0.973 69 T CB 1.350 70.269 68.868 0.084 0.000 1.092 69 T HN 0.835 nan 8.240 nan 0.000 0.543 70 V N -1.588 118.274 119.914 -0.086 0.000 2.834 70 V HA 0.948 5.068 4.120 -0.000 0.000 0.313 70 V C -0.192 175.846 176.094 -0.093 0.000 1.060 70 V CA -1.267 60.894 62.300 -0.232 0.000 0.989 70 V CB 0.803 32.292 31.823 -0.556 0.000 1.041 70 V HN 1.119 nan 8.190 nan 0.000 0.459 71 A N 2.636 125.334 122.820 -0.203 0.000 2.374 71 A HA 0.810 5.130 4.320 -0.000 0.000 0.317 71 A C -1.080 176.431 177.584 -0.121 0.000 1.094 71 A CA -0.679 51.359 52.037 0.001 0.000 0.765 71 A CB 1.457 20.486 19.000 0.048 0.000 1.268 71 A HN 0.905 nan 8.150 nan 0.000 0.438 72 W N 1.040 122.437 121.300 0.161 0.000 2.736 72 W HA 0.598 5.258 4.660 -0.000 0.000 0.335 72 W C 0.192 176.720 176.519 0.016 0.000 1.059 72 W CA -0.365 57.058 57.345 0.130 0.000 1.226 72 W CB 2.481 32.002 29.460 0.102 0.000 1.416 72 W HN 1.061 nan 8.180 nan 0.000 0.505 73 G N 0.166 109.141 108.800 0.291 0.000 2.788 73 G HA2 0.431 4.391 3.960 -0.000 0.000 0.293 73 G HA3 0.431 4.391 3.960 -0.000 0.000 0.293 73 G C -0.194 174.723 174.900 0.028 0.000 1.305 73 G CA -0.560 44.462 45.100 -0.131 0.000 1.005 73 G HN 0.208 nan 8.290 nan 0.000 0.496 74 V N 0.138 120.017 119.914 -0.057 0.000 3.510 74 V HA -0.071 4.049 4.120 -0.000 0.000 0.270 74 V C 2.296 178.404 176.094 0.024 0.000 1.201 74 V CA 1.369 63.667 62.300 -0.002 0.000 1.166 74 V CB -0.874 30.935 31.823 -0.022 0.000 0.825 74 V HN 0.845 nan 8.190 nan 0.000 0.484 75 C N -1.444 117.889 119.300 0.056 0.000 2.799 75 C HA 0.333 4.793 4.460 -0.000 0.000 0.267 75 C C 1.332 176.218 174.990 -0.173 0.000 1.257 75 C CA -0.361 58.614 59.018 -0.071 0.000 1.702 75 C CB -0.919 26.767 27.740 -0.089 0.000 1.934 75 C HN 0.623 nan 8.230 nan 0.000 0.594 76 N N -0.056 118.656 118.700 0.021 0.000 2.965 76 N HA -0.180 4.560 4.740 -0.000 0.000 0.232 76 N C -0.235 175.384 175.510 0.182 0.000 0.913 76 N CA 1.449 54.571 53.050 0.119 0.000 0.981 76 N CB -1.990 36.537 38.487 0.066 0.000 1.077 76 N HN 0.794 nan 8.380 nan 0.000 0.589 77 H N 0.183 119.288 119.070 0.059 0.000 2.546 77 H HA 0.593 5.148 4.556 -0.000 0.000 0.365 77 H C 0.544 175.636 175.328 -0.394 0.000 1.220 77 H CA 0.062 55.975 56.048 -0.226 0.000 1.386 77 H CB 0.952 30.508 29.762 -0.343 0.000 1.510 77 H HN 0.272 nan 8.280 nan 0.000 0.591 78 A N 2.277 124.682 122.820 -0.692 0.000 2.476 78 A HA 0.444 4.764 4.320 -0.000 0.000 0.280 78 A C -1.425 175.605 177.584 -0.924 0.000 1.081 78 A CA -0.595 50.931 52.037 -0.852 0.000 0.753 78 A CB 0.200 18.471 19.000 -1.216 0.000 1.248 78 A HN 0.450 nan 8.150 nan 0.000 0.424 79 F N 0.197 119.912 119.950 -0.392 0.000 2.525 79 F HA 0.633 5.160 4.527 0.000 0.000 0.346 79 F C 1.231 176.860 175.800 -0.285 0.000 1.072 79 F CA -0.687 57.123 58.000 -0.316 0.000 1.033 79 F CB 0.356 39.163 39.000 -0.321 0.000 1.324 79 F HN 0.653 nan 8.300 nan 0.000 0.491 80 H N -0.879 118.193 119.070 0.004 0.000 2.023 80 H HA 0.027 4.583 4.556 -0.000 0.000 0.345 80 H C 0.521 175.869 175.328 0.033 0.000 2.037 80 H CA 0.924 56.954 56.048 -0.029 0.000 1.367 80 H CB 0.145 29.893 29.762 -0.023 0.000 1.630 80 H HN 0.548 nan 8.280 nan 0.000 0.505 81 F N -1.269 118.716 119.950 0.058 0.000 2.514 81 F HA 0.088 4.615 4.527 -0.000 0.000 0.281 81 F C 2.089 177.999 175.800 0.184 0.000 1.060 81 F CA 0.753 58.811 58.000 0.096 0.000 1.397 81 F CB -0.085 38.901 39.000 -0.022 0.000 1.129 81 F HN 0.492 nan 8.300 nan 0.000 0.620 82 H N -2.467 116.864 119.070 0.435 0.000 2.436 82 H HA -0.069 4.487 4.556 -0.000 0.000 0.294 82 H C 1.973 177.406 175.328 0.176 0.000 1.048 82 H CA 1.099 57.312 56.048 0.274 0.000 1.353 82 H CB -0.303 29.556 29.762 0.162 0.000 1.414 82 H HN 0.194 nan 8.280 nan 0.000 0.536 83 C N 0.608 120.049 119.300 0.235 0.000 2.511 83 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 83 C C 2.165 177.169 174.990 0.024 0.000 1.451 83 C CA 0.601 59.679 59.018 0.100 0.000 1.735 83 C CB -1.146 26.617 27.740 0.039 0.000 1.704 83 C HN 0.542 nan 8.230 nan 0.000 0.571 84 I N -1.126 119.484 120.570 0.067 0.000 3.718 84 I HA -0.015 4.155 4.170 -0.000 0.000 0.297 84 I C 2.275 178.503 176.117 0.184 0.000 1.220 84 I CA 0.437 61.716 61.300 -0.036 0.000 1.381 84 I CB -0.441 37.483 38.000 -0.126 0.000 1.238 84 I HN 0.042 nan 8.210 nan 0.000 0.448 85 S N 1.449 117.313 115.700 0.273 0.000 2.359 85 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 85 S C 1.842 176.570 174.600 0.213 0.000 1.039 85 S CA 1.482 59.859 58.200 0.295 0.000 1.042 85 S CB -0.384 63.025 63.200 0.350 0.000 0.915 85 S HN 0.362 nan 8.310 nan 0.000 0.439 86 R N -0.420 120.197 120.500 0.194 0.000 2.369 86 R HA -0.002 4.338 4.340 -0.000 0.000 0.200 86 R C 0.425 176.822 176.300 0.162 0.000 1.046 86 R CA 0.316 56.501 56.100 0.141 0.000 1.057 86 R CB -0.035 30.341 30.300 0.126 0.000 0.888 86 R HN 0.507 nan 8.270 nan 0.000 0.474 87 W N 0.221 121.499 121.300 -0.037 0.000 1.433 87 W HA 0.258 4.918 4.660 0.000 0.000 0.307 87 W C -0.726 175.752 176.519 -0.068 0.000 0.846 87 W CA -0.187 57.099 57.345 -0.100 0.000 2.535 87 W CB 0.182 29.508 29.460 -0.223 0.000 1.570 87 W HN 0.043 nan 8.180 nan 0.000 0.544 88 L N -0.029 121.234 121.223 0.066 0.000 3.503 88 L HA 0.104 4.444 4.340 -0.000 0.000 0.327 88 L C 1.875 178.765 176.870 0.033 0.000 1.108 88 L CA 0.107 55.006 54.840 0.099 0.000 1.214 88 L CB 0.116 42.316 42.059 0.235 0.000 1.806 88 L HN -0.300 nan 8.230 nan 0.000 0.610 89 K N 0.336 120.741 120.400 0.008 0.000 2.574 89 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 89 K C 0.537 177.098 176.600 -0.065 0.000 1.035 89 K CA 0.832 57.113 56.287 -0.009 0.000 0.982 89 K CB 0.180 32.676 32.500 -0.007 0.000 0.795 89 K HN 0.321 nan 8.250 nan 0.000 0.491 90 T N -0.432 114.045 114.554 -0.129 0.000 2.042 90 T HA 0.117 4.467 4.350 -0.000 0.000 0.161 90 T C -0.695 173.868 174.700 -0.228 0.000 0.728 90 T CA -0.741 61.240 62.100 -0.198 0.000 0.909 90 T CB 0.225 68.912 68.868 -0.302 0.000 2.974 90 T HN -0.003 nan 8.240 nan 0.000 0.385 91 R N 2.642 122.894 120.500 -0.415 0.000 2.543 91 R HA 0.087 4.427 4.340 -0.000 0.000 0.348 91 R C -0.003 176.195 176.300 -0.169 0.000 0.981 91 R CA 0.294 56.185 56.100 -0.348 0.000 1.019 91 R CB -0.394 29.541 30.300 -0.608 0.000 0.944 91 R HN 0.510 nan 8.270 nan 0.000 0.425 92 Q N 2.030 121.819 119.800 -0.018 0.000 2.412 92 Q HA 0.112 4.452 4.340 -0.000 0.000 0.298 92 Q C -0.118 175.978 176.000 0.160 0.000 0.938 92 Q CA -0.228 55.634 55.803 0.099 0.000 0.968 92 Q CB 0.341 29.138 28.738 0.098 0.000 1.187 92 Q HN 0.482 nan 8.270 nan 0.000 0.421 93 V N -3.863 116.153 119.914 0.169 0.000 3.007 93 V HA 0.401 4.521 4.120 -0.000 0.000 0.311 93 V C -0.329 175.841 176.094 0.128 0.000 1.120 93 V CA -1.665 60.735 62.300 0.166 0.000 0.980 93 V CB 1.571 33.471 31.823 0.128 0.000 1.033 93 V HN 0.278 nan 8.190 nan 0.000 0.429 94 C N 6.170 125.498 119.300 0.047 0.000 2.619 94 C HA 0.414 4.873 4.460 -0.000 0.000 0.389 94 C C -1.441 173.499 174.990 -0.083 0.000 1.314 94 C CA -1.057 57.867 59.018 -0.157 0.000 1.678 94 C CB -0.260 27.462 27.740 -0.030 0.000 2.398 94 C HN 0.864 nan 8.230 nan 0.000 0.582 95 P HA 0.109 nan 4.420 nan 0.000 0.252 95 P C 0.227 177.463 177.300 -0.106 0.000 1.694 95 P CA 0.888 63.872 63.100 -0.194 0.000 1.163 95 P CB 0.010 31.349 31.700 -0.601 0.000 1.934 96 L N 1.870 123.105 121.223 0.019 0.000 1.914 96 L HA 0.029 4.369 4.340 -0.000 0.000 0.219 96 L C -0.355 176.595 176.870 0.133 0.000 1.231 96 L CA 0.590 55.459 54.840 0.050 0.000 1.377 96 L CB 0.058 42.131 42.059 0.024 0.000 2.633 96 L HN 0.148 nan 8.230 nan 0.000 0.500 97 D N -1.369 119.133 120.400 0.169 0.000 2.692 97 D HA 0.076 4.716 4.640 -0.000 0.000 0.290 97 D C -0.336 176.022 176.300 0.096 0.000 1.455 97 D CA -0.283 53.800 54.000 0.139 0.000 0.796 97 D CB -0.302 40.586 40.800 0.146 0.000 1.131 97 D HN 0.205 nan 8.370 nan 0.000 0.467 98 N N 1.595 120.348 118.700 0.089 0.000 2.756 98 N HA -0.272 4.468 4.740 -0.000 0.000 0.269 98 N C -0.414 175.147 175.510 0.085 0.000 0.949 98 N CA 0.728 53.828 53.050 0.084 0.000 0.845 98 N CB -0.707 37.822 38.487 0.070 0.000 0.919 98 N HN 0.557 nan 8.380 nan 0.000 0.566 99 R N 1.224 121.785 120.500 0.101 0.000 2.468 99 R HA 0.072 4.412 4.340 -0.000 0.000 0.302 99 R C -0.366 176.022 176.300 0.148 0.000 1.041 99 R CA -0.704 55.458 56.100 0.103 0.000 0.899 99 R CB 0.978 31.328 30.300 0.085 0.000 1.167 99 R HN 0.305 nan 8.270 nan 0.000 0.483 100 E N 3.739 124.024 120.200 0.142 0.000 3.669 100 E HA -0.295 4.055 4.350 -0.000 0.000 0.307 100 E C -0.802 175.969 176.600 0.286 0.000 0.807 100 E CA 0.484 56.995 56.400 0.184 0.000 1.014 100 E CB 0.527 30.308 29.700 0.136 0.000 0.979 100 E HN 0.548 nan 8.360 nan 0.000 0.535 101 W N 2.431 123.751 121.300 0.034 0.000 2.193 101 W HA 0.038 4.697 4.660 -0.000 0.000 0.338 101 W C -0.320 176.210 176.519 0.018 0.000 1.310 101 W CA -0.447 56.891 57.345 -0.011 0.000 1.243 101 W CB 0.687 30.133 29.460 -0.024 0.000 1.165 101 W HN 0.590 nan 8.180 nan 0.000 0.566 102 E N 5.565 125.437 120.200 -0.547 0.000 2.343 102 E HA 0.124 4.474 4.350 -0.000 0.000 0.288 102 E C -0.962 175.085 176.600 -0.921 0.000 0.907 102 E CA -0.596 55.500 56.400 -0.508 0.000 0.792 102 E CB 1.019 30.619 29.700 -0.167 0.000 1.275 102 E HN 0.214 nan 8.360 nan 0.000 0.402 103 F N 1.109 120.610 119.950 -0.750 0.000 2.299 103 F HA 0.254 4.781 4.527 -0.000 0.000 0.293 103 F C 1.183 176.846 175.800 -0.228 0.000 1.252 103 F CA -0.048 57.628 58.000 -0.540 0.000 1.160 103 F CB 0.602 39.398 39.000 -0.340 0.000 1.405 103 F HN 0.189 nan 8.300 nan 0.000 0.517 104 Q N 1.503 121.396 119.800 0.155 0.000 3.255 104 Q HA 0.204 4.544 4.340 -0.000 0.000 0.231 104 Q C -0.642 175.461 176.000 0.171 0.000 0.935 104 Q CA -0.693 55.186 55.803 0.127 0.000 0.714 104 Q CB 1.709 30.517 28.738 0.118 0.000 1.345 104 Q HN 0.442 nan 8.270 nan 0.000 0.463 105 K N 0.000 120.482 120.400 0.137 0.000 2.780 105 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 105 K CA 0.000 56.368 56.287 0.135 0.000 0.838 105 K CB 0.000 32.567 32.500 0.112 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543