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 2vho_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS DATA SEQUENCE P 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 0.000 176.157 176.300 -0.238 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.164 0.000 1.302 2 R N 2.551 122.891 120.500 -0.268 0.000 2.490 2 R HA 0.393 4.733 4.340 0.000 0.000 0.280 2 R C -0.246 175.637 176.300 -0.695 0.000 1.077 2 R CA -0.150 55.704 56.100 -0.410 0.000 1.065 2 R CB 0.820 30.857 30.300 -0.438 0.000 1.003 2 R HN 0.636 nan 8.270 nan 0.000 0.470 3 H N 2.368 121.093 119.070 -0.576 0.000 2.597 3 H HA 0.150 4.706 4.556 0.000 0.000 0.370 3 H C -0.842 174.073 175.328 -0.688 0.000 1.281 3 H CA 0.066 55.835 56.048 -0.465 0.000 1.422 3 H CB 0.727 30.365 29.762 -0.207 0.000 1.524 3 H HN 0.477 nan 8.280 nan 0.000 0.607 4 Y N -0.380 119.957 120.300 0.062 0.000 2.323 4 Y HA 0.063 4.613 4.550 0.000 0.000 0.322 4 Y C -0.075 175.823 175.900 -0.002 0.000 1.133 4 Y CA -0.753 57.346 58.100 -0.000 0.000 1.093 4 Y CB 1.314 39.745 38.460 -0.048 0.000 1.203 4 Y HN 0.615 nan 8.280 nan 0.000 0.427 5 E N 4.061 124.349 120.200 0.146 0.000 1.865 5 E HA 0.332 4.682 4.350 0.000 0.000 0.269 5 E C -0.990 175.627 176.600 0.029 0.000 1.177 5 E CA -0.480 55.964 56.400 0.074 0.000 0.932 5 E CB 0.265 29.993 29.700 0.046 0.000 1.066 5 E HN 0.542 nan 8.360 nan 0.000 0.405 6 I N 4.517 125.099 120.570 0.019 0.000 2.339 6 I HA 0.362 4.532 4.170 0.000 0.000 0.290 6 I C -1.170 174.944 176.117 -0.005 0.000 0.994 6 I CA -0.560 60.723 61.300 -0.029 0.000 1.191 6 I CB 1.415 39.374 38.000 -0.069 0.000 1.343 6 I HN 0.229 nan 8.210 nan 0.000 0.458 7 V N 8.274 128.157 119.914 -0.051 0.000 3.103 7 V HA 0.884 5.004 4.120 0.000 0.000 0.318 7 V C -1.085 175.070 176.094 0.101 0.000 1.114 7 V CA -0.422 61.803 62.300 -0.124 0.000 1.020 7 V CB 1.955 33.546 31.823 -0.387 0.000 1.085 7 V HN 0.973 nan 8.190 nan 0.000 0.446 8 F N 2.004 121.882 119.950 -0.120 0.000 2.842 8 F HA 0.666 5.193 4.527 0.000 0.000 0.319 8 F C -1.219 174.665 175.800 0.140 0.000 1.159 8 F CA -1.224 56.793 58.000 0.028 0.000 0.902 8 F CB 1.516 40.646 39.000 0.216 0.000 1.311 8 F HN 0.683 nan 8.300 nan 0.000 0.453 9 M N 2.199 122.024 119.600 0.375 0.000 2.259 9 M HA 0.811 5.291 4.480 0.000 0.000 0.304 9 M C -2.150 174.387 176.300 0.393 0.000 1.019 9 M CA -0.931 54.591 55.300 0.370 0.000 0.922 9 M CB 1.840 34.711 32.600 0.452 0.000 1.600 9 M HN 0.469 nan 8.290 nan 0.000 0.433 10 V N 2.791 122.900 119.914 0.324 0.000 2.427 10 V HA 0.225 4.345 4.120 0.000 0.000 0.286 10 V C 0.192 176.425 176.094 0.233 0.000 1.034 10 V CA -0.298 62.178 62.300 0.294 0.000 0.893 10 V CB 1.094 33.069 31.823 0.254 0.000 0.982 10 V HN 0.992 nan 8.190 nan 0.000 0.452 11 H N 7.811 126.963 119.070 0.137 0.000 3.169 11 H HA -0.087 4.469 4.556 0.000 0.000 0.331 11 H C -1.942 173.434 175.328 0.081 0.000 1.054 11 H CA 0.272 56.378 56.048 0.096 0.000 1.321 11 H CB 0.609 30.417 29.762 0.076 0.000 1.223 11 H HN 0.421 nan 8.280 nan 0.000 0.601 12 P HA -0.174 nan 4.420 nan 0.000 0.199 12 P C 1.338 178.487 177.300 -0.252 0.000 1.146 12 P CA 1.236 64.081 63.100 -0.425 0.000 0.905 12 P CB 0.031 31.442 31.700 -0.482 0.000 0.737 13 D N -0.762 119.475 120.400 -0.272 0.000 2.200 13 D HA -0.242 4.398 4.640 0.000 0.000 0.192 13 D C 1.714 178.111 176.300 0.161 0.000 1.008 13 D CA 1.317 55.352 54.000 0.058 0.000 0.872 13 D CB -0.261 40.668 40.800 0.215 0.000 0.923 13 D HN 0.151 nan 8.370 nan 0.000 0.447 14 Q N 0.067 120.082 119.800 0.358 0.000 2.541 14 Q HA -0.070 4.270 4.340 0.000 0.000 0.215 14 Q C 1.888 177.969 176.000 0.136 0.000 0.977 14 Q CA 0.465 56.402 55.803 0.224 0.000 0.934 14 Q CB -0.072 28.809 28.738 0.237 0.000 0.988 14 Q HN 0.349 nan 8.270 nan 0.000 0.521 15 S N -0.297 115.477 115.700 0.123 0.000 2.571 15 S HA -0.181 4.289 4.470 0.000 0.000 0.245 15 S C 1.557 176.210 174.600 0.088 0.000 0.976 15 S CA 1.005 59.282 58.200 0.129 0.000 0.954 15 S CB -0.110 63.211 63.200 0.203 0.000 0.756 15 S HN 0.468 nan 8.310 nan 0.000 0.535 16 E N 1.369 121.609 120.200 0.066 0.000 2.085 16 E HA -0.295 4.055 4.350 0.000 0.000 0.194 16 E C 2.124 178.734 176.600 0.018 0.000 0.994 16 E CA 1.332 57.755 56.400 0.040 0.000 0.801 16 E CB -0.421 29.298 29.700 0.033 0.000 0.743 16 E HN 0.801 nan 8.360 nan 0.000 0.453 17 Q N 0.451 120.257 119.800 0.010 0.000 2.488 17 Q HA -0.066 4.274 4.340 0.000 0.000 0.211 17 Q C 2.019 177.991 176.000 -0.048 0.000 0.967 17 Q CA 0.383 56.172 55.803 -0.024 0.000 0.926 17 Q CB 0.176 28.895 28.738 -0.032 0.000 0.992 17 Q HN 0.232 nan 8.270 nan 0.000 0.506 18 V N 2.314 122.206 119.914 -0.036 0.000 2.280 18 V HA -0.299 3.821 4.120 0.000 0.000 0.258 18 V C -0.672 175.375 176.094 -0.078 0.000 1.081 18 V CA 2.635 64.883 62.300 -0.087 0.000 1.070 18 V CB -1.411 30.319 31.823 -0.154 0.000 0.666 18 V HN 0.526 nan 8.190 nan 0.000 0.450 19 P HA -0.051 nan 4.420 nan 0.000 0.213 19 P C 1.841 179.096 177.300 -0.075 0.000 1.169 19 P CA 1.963 65.038 63.100 -0.041 0.000 0.885 19 P CB -0.418 31.271 31.700 -0.019 0.000 0.779 20 G N 0.441 109.190 108.800 -0.084 0.000 2.505 20 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 20 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 20 G C 1.700 176.481 174.900 -0.198 0.000 1.145 20 G CA 1.669 46.704 45.100 -0.109 0.000 0.761 20 G HN 0.198 nan 8.290 nan 0.000 0.571 21 M N -0.088 119.339 119.600 -0.287 0.000 2.066 21 M HA 0.027 4.508 4.480 0.000 0.000 0.259 21 M C 2.622 178.515 176.300 -0.678 0.000 1.074 21 M CA 1.416 56.346 55.300 -0.616 0.000 1.114 21 M CB -0.525 31.701 32.600 -0.623 0.000 1.306 21 M HN 0.165 nan 8.290 nan 0.000 0.411 22 I N -0.056 120.335 120.570 -0.297 0.000 2.145 22 I HA -0.361 3.809 4.170 0.000 0.000 0.244 22 I C 2.491 178.628 176.117 0.034 0.000 1.075 22 I CA 1.610 62.910 61.300 -0.000 0.000 1.332 22 I CB -0.571 37.471 38.000 0.071 0.000 1.033 22 I HN 0.407 nan 8.210 nan 0.000 0.410 23 E N 0.714 120.898 120.200 -0.026 0.000 2.007 23 E HA -0.208 4.142 4.350 0.000 0.000 0.194 23 E C 1.988 178.588 176.600 0.000 0.000 0.999 23 E CA 1.147 57.547 56.400 0.001 0.000 0.811 23 E CB -0.098 29.592 29.700 -0.017 0.000 0.762 23 E HN 0.415 nan 8.360 nan 0.000 0.450 24 R N -0.359 120.098 120.500 -0.072 0.000 2.362 24 R HA -0.045 4.295 4.340 0.000 0.000 0.204 24 R C 1.261 177.570 176.300 0.015 0.000 1.088 24 R CA 0.353 56.418 56.100 -0.059 0.000 1.121 24 R CB -0.046 30.184 30.300 -0.117 0.000 0.954 24 R HN 0.409 nan 8.270 nan 0.000 0.478 25 Y N -1.470 118.814 120.300 -0.026 0.000 2.506 25 Y HA -0.073 4.477 4.550 0.000 0.000 0.287 25 Y C 2.656 178.555 175.900 -0.002 0.000 1.147 25 Y CA 0.670 58.754 58.100 -0.028 0.000 1.241 25 Y CB 0.542 38.989 38.460 -0.021 0.000 1.279 25 Y HN 0.179 nan 8.280 nan 0.000 0.527 26 T N -1.886 112.783 114.554 0.191 0.000 3.118 26 T HA 0.056 4.406 4.350 0.000 0.000 0.260 26 T C 1.483 176.226 174.700 0.072 0.000 1.139 26 T CA 0.630 62.793 62.100 0.106 0.000 1.085 26 T CB -0.084 68.839 68.868 0.093 0.000 0.934 26 T HN 0.232 nan 8.240 nan 0.000 0.518 27 A N 0.204 123.068 122.820 0.074 0.000 2.235 27 A HA 0.723 5.043 4.320 0.000 0.000 0.208 27 A C 2.273 179.881 177.584 0.040 0.000 1.172 27 A CA 0.748 52.812 52.037 0.045 0.000 0.786 27 A CB -0.624 18.394 19.000 0.030 0.000 0.804 27 A HN 0.725 nan 8.150 nan 0.000 0.479 28 A N -0.604 122.246 122.820 0.050 0.000 2.026 28 A HA 0.332 4.652 4.320 0.000 0.000 0.198 28 A C 1.745 179.344 177.584 0.026 0.000 1.390 28 A CA 0.519 52.577 52.037 0.036 0.000 0.915 28 A CB -0.130 18.895 19.000 0.042 0.000 0.974 28 A HN 0.341 nan 8.150 nan 0.000 0.477 29 I N -0.009 120.578 120.570 0.029 0.000 2.286 29 I HA -0.152 4.018 4.170 0.000 0.000 0.245 29 I C 2.302 178.425 176.117 0.010 0.000 1.104 29 I CA 1.638 62.947 61.300 0.014 0.000 1.397 29 I CB -0.802 37.206 38.000 0.012 0.000 1.072 29 I HN 0.135 nan 8.210 nan 0.000 0.417 30 T N 0.703 115.269 114.554 0.019 0.000 2.803 30 T HA -0.121 4.229 4.350 0.000 0.000 0.269 30 T C 1.586 176.293 174.700 0.012 0.000 1.052 30 T CA 1.590 63.700 62.100 0.017 0.000 1.136 30 T CB -0.446 68.436 68.868 0.024 0.000 0.864 30 T HN 0.608 nan 8.240 nan 0.000 0.467 31 G N -0.282 108.526 108.800 0.014 0.000 3.609 31 G HA2 0.492 4.452 3.960 0.000 0.000 0.280 31 G HA3 0.492 4.452 3.960 0.000 0.000 0.280 31 G C 0.525 175.430 174.900 0.008 0.000 1.155 31 G CA 0.247 45.354 45.100 0.011 0.000 0.876 31 G HN 0.479 nan 8.290 nan 0.000 0.535 32 A N 0.072 122.894 122.820 0.005 0.000 2.643 32 A HA 0.552 4.872 4.320 0.000 0.000 0.295 32 A C 1.037 178.619 177.584 -0.003 0.000 1.065 32 A CA 0.131 52.168 52.037 0.001 0.000 0.986 32 A CB 0.068 19.069 19.000 0.001 0.000 1.212 32 A HN 0.135 nan 8.150 nan 0.000 0.516 33 E N -1.548 118.651 120.200 -0.002 0.000 3.916 33 E HA -0.199 4.151 4.350 0.000 0.000 0.331 33 E C 0.897 177.489 176.600 -0.012 0.000 0.729 33 E CA 1.169 57.566 56.400 -0.004 0.000 1.222 33 E CB -2.116 27.581 29.700 -0.005 0.000 1.633 33 E HN 0.937 nan 8.360 nan 0.000 0.437 34 G N 0.697 109.486 108.800 -0.018 0.000 2.712 34 G HA2 0.248 4.208 3.960 0.000 0.000 0.258 34 G HA3 0.248 4.208 3.960 0.000 0.000 0.258 34 G C 0.032 174.905 174.900 -0.045 0.000 1.241 34 G CA -0.016 45.061 45.100 -0.037 0.000 0.923 34 G HN -0.018 nan 8.290 nan 0.000 0.548 35 K N -0.934 119.411 120.400 -0.092 0.000 2.375 35 K HA 0.569 4.890 4.320 0.000 0.000 0.249 35 K C -0.882 175.597 176.600 -0.201 0.000 0.942 35 K CA -0.560 55.656 56.287 -0.120 0.000 0.806 35 K CB 2.381 34.803 32.500 -0.131 0.000 1.227 35 K HN 0.327 nan 8.250 nan 0.000 0.430 36 I N 2.851 123.326 120.570 -0.157 0.000 2.540 36 I HA 0.216 4.386 4.170 0.000 0.000 0.280 36 I C 0.100 176.190 176.117 -0.046 0.000 1.083 36 I CA -0.543 60.674 61.300 -0.139 0.000 1.080 36 I CB 1.082 39.070 38.000 -0.019 0.000 1.205 36 I HN 0.721 nan 8.210 nan 0.000 0.459 37 H N 3.554 122.664 119.070 0.067 0.000 3.144 37 H HA 0.206 4.762 4.556 0.000 0.000 0.319 37 H C 1.020 176.395 175.328 0.080 0.000 1.080 37 H CA -0.358 55.734 56.048 0.073 0.000 1.433 37 H CB 0.089 29.903 29.762 0.086 0.000 1.687 37 H HN 0.417 nan 8.280 nan 0.000 0.879 38 R N 1.032 121.683 120.500 0.251 0.000 2.697 38 R HA 0.089 4.430 4.340 0.000 0.000 0.265 38 R C -1.264 175.123 176.300 0.145 0.000 1.009 38 R CA 0.275 56.479 56.100 0.173 0.000 1.099 38 R CB 0.052 30.452 30.300 0.167 0.000 0.965 38 R HN 0.302 nan 8.270 nan 0.000 0.428 39 L N 3.626 124.937 121.223 0.146 0.000 2.902 39 L HA 0.215 4.555 4.340 0.000 0.000 0.261 39 L C -1.844 175.125 176.870 0.164 0.000 0.928 39 L CA -0.140 54.787 54.840 0.146 0.000 1.024 39 L CB 1.561 43.695 42.059 0.126 0.000 1.629 39 L HN 1.050 nan 8.230 nan 0.000 0.478 40 E N 2.047 122.369 120.200 0.203 0.000 2.422 40 E HA 0.279 4.629 4.350 0.000 0.000 0.289 40 E C -1.656 175.141 176.600 0.330 0.000 0.985 40 E CA -0.808 55.737 56.400 0.242 0.000 0.812 40 E CB 2.182 32.033 29.700 0.251 0.000 1.226 40 E HN 0.357 nan 8.360 nan 0.000 0.419 41 D N 1.878 122.443 120.400 0.276 0.000 2.351 41 D HA 0.131 4.771 4.640 0.000 0.000 0.251 41 D C -0.508 176.058 176.300 0.444 0.000 1.137 41 D CA -0.051 54.136 54.000 0.312 0.000 0.879 41 D CB 0.466 41.405 40.800 0.231 0.000 1.181 41 D HN 0.444 nan 8.370 nan 0.000 0.448 42 W N 3.021 124.406 121.300 0.141 0.000 2.848 42 W HA 0.402 5.062 4.660 0.000 0.000 0.288 42 W C 1.169 177.726 176.519 0.063 0.000 1.060 42 W CA 1.128 58.545 57.345 0.120 0.000 1.712 42 W CB -0.638 28.926 29.460 0.173 0.000 1.155 42 W HN 0.689 nan 8.180 nan 0.000 0.540 43 G N -0.937 108.030 108.800 0.279 0.000 2.351 43 G HA2 -0.045 3.915 3.960 0.000 0.000 0.353 43 G HA3 -0.045 3.915 3.960 0.000 0.000 0.353 43 G C -0.745 173.916 174.900 -0.398 0.000 1.358 43 G CA -1.153 43.815 45.100 -0.220 0.000 0.995 43 G HN -0.028 nan 8.290 nan 0.000 0.611 44 R N 0.644 120.828 120.500 -0.527 0.000 4.874 44 R HA 0.062 4.402 4.340 0.000 0.000 0.173 44 R C 1.311 177.445 176.300 -0.276 0.000 2.034 44 R CA -0.140 55.728 56.100 -0.386 0.000 1.630 44 R CB -0.188 29.927 30.300 -0.307 0.000 1.372 44 R HN 0.426 nan 8.270 nan 0.000 0.843 45 R N 1.926 122.240 120.500 -0.311 0.000 2.679 45 R HA -0.072 4.268 4.340 0.000 0.000 0.268 45 R C -0.163 176.014 176.300 -0.206 0.000 1.044 45 R CA 0.052 56.019 56.100 -0.221 0.000 1.105 45 R CB 0.629 30.818 30.300 -0.186 0.000 0.989 45 R HN 0.283 nan 8.270 nan 0.000 0.447 46 Q N 3.590 123.328 119.800 -0.102 0.000 2.279 46 Q HA 0.317 4.657 4.340 0.000 0.000 0.256 46 Q C -0.849 175.144 176.000 -0.010 0.000 0.937 46 Q CA -0.354 55.417 55.803 -0.052 0.000 0.933 46 Q CB 1.121 29.848 28.738 -0.017 0.000 1.189 46 Q HN 0.442 nan 8.270 nan 0.000 0.417 47 L N 2.151 123.390 121.223 0.026 0.000 2.439 47 L HA 0.444 4.784 4.340 0.000 0.000 0.261 47 L C 1.167 178.044 176.870 0.012 0.000 1.153 47 L CA -0.366 54.501 54.840 0.046 0.000 0.808 47 L CB 0.563 42.687 42.059 0.108 0.000 1.126 47 L HN 0.986 nan 8.230 nan 0.000 0.460 48 A N 1.801 124.543 122.820 -0.130 0.000 1.969 48 A HA 0.011 4.332 4.320 0.000 0.000 0.218 48 A C 0.533 178.020 177.584 -0.162 0.000 1.169 48 A CA 1.151 53.037 52.037 -0.251 0.000 0.635 48 A CB -0.331 18.362 19.000 -0.511 0.000 0.810 48 A HN 0.772 nan 8.150 nan 0.000 0.445 49 Y N -4.918 115.417 120.300 0.059 0.000 2.725 49 Y HA 0.566 5.116 4.550 0.000 0.000 0.333 49 Y C -2.791 173.149 175.900 0.067 0.000 1.242 49 Y CA -2.517 55.602 58.100 0.032 0.000 1.059 49 Y CB 0.905 39.382 38.460 0.027 0.000 1.306 49 Y HN -0.175 nan 8.280 nan 0.000 0.454 50 P HA 0.081 nan 4.420 nan 0.000 0.235 50 P C -0.301 177.091 177.300 0.154 0.000 1.720 50 P CA 0.503 63.727 63.100 0.206 0.000 1.003 50 P CB -0.417 31.348 31.700 0.107 0.000 1.968 51 I N 1.630 122.351 120.570 0.252 0.000 2.598 51 I HA -0.048 4.122 4.170 0.000 0.000 0.284 51 I C 1.062 177.266 176.117 0.144 0.000 1.140 51 I CA 0.720 62.120 61.300 0.167 0.000 1.420 51 I CB -0.453 37.730 38.000 0.304 0.000 1.387 51 I HN 0.120 nan 8.210 nan 0.000 0.553 52 N N 4.214 122.970 118.700 0.094 0.000 2.732 52 N HA -0.282 4.458 4.740 0.000 0.000 0.250 52 N C -0.427 175.147 175.510 0.106 0.000 1.097 52 N CA 1.411 54.520 53.050 0.099 0.000 0.812 52 N CB -0.496 38.072 38.487 0.135 0.000 1.148 52 N HN 0.678 nan 8.380 nan 0.000 0.572 53 K N -0.534 119.931 120.400 0.108 0.000 6.357 53 K HA -0.179 4.141 4.320 0.000 0.000 0.664 53 K C -1.426 175.261 176.600 0.146 0.000 1.803 53 K CA 1.050 57.412 56.287 0.125 0.000 1.595 53 K CB -1.084 31.472 32.500 0.093 0.000 1.816 53 K HN 0.456 nan 8.250 nan 0.000 0.323 54 L N 6.352 127.681 121.223 0.176 0.000 5.407 54 L HA -0.032 4.308 4.340 0.000 0.000 0.235 54 L C -0.107 176.804 176.870 0.067 0.000 1.189 54 L CA 0.014 54.904 54.840 0.083 0.000 1.078 54 L CB -0.468 41.634 42.059 0.071 0.000 1.613 54 L HN 0.785 nan 8.230 nan 0.000 0.481 55 H N 1.619 120.717 119.070 0.048 0.000 3.775 55 H HA 0.407 4.963 4.556 0.000 0.000 0.200 55 H C -0.243 175.082 175.328 -0.004 0.000 1.655 55 H CA -0.083 55.992 56.048 0.044 0.000 1.359 55 H CB 0.111 29.903 29.762 0.051 0.000 1.643 55 H HN 0.424 nan 8.280 nan 0.000 0.706 56 K N 0.627 120.991 120.400 -0.061 0.000 2.572 56 K HA 0.656 4.976 4.320 0.000 0.000 0.263 56 K C -1.676 174.846 176.600 -0.128 0.000 0.932 56 K CA -0.622 55.595 56.287 -0.117 0.000 0.838 56 K CB 2.748 35.146 32.500 -0.171 0.000 1.366 56 K HN 0.454 nan 8.250 nan 0.000 0.425 57 A N 1.962 124.673 122.820 -0.181 0.000 2.577 57 A HA 0.338 4.658 4.320 0.000 0.000 0.297 57 A C -1.655 175.766 177.584 -0.273 0.000 1.060 57 A CA -0.694 51.246 52.037 -0.162 0.000 0.697 57 A CB 0.718 19.698 19.000 -0.033 0.000 1.281 57 A HN 0.881 nan 8.150 nan 0.000 0.402 58 H N 0.224 119.186 119.070 -0.180 0.000 2.836 58 H HA 0.420 4.976 4.556 0.000 0.000 0.368 58 H C -0.624 174.614 175.328 -0.151 0.000 1.164 58 H CA 1.585 57.545 56.048 -0.146 0.000 1.425 58 H CB 0.326 30.069 29.762 -0.032 0.000 1.414 58 H HN 0.589 nan 8.280 nan 0.000 0.614 59 Y N 0.608 121.035 120.300 0.212 0.000 2.773 59 Y HA 0.490 5.040 4.550 0.000 0.000 0.323 59 Y C -0.086 175.668 175.900 -0.244 0.000 1.183 59 Y CA -0.766 57.281 58.100 -0.089 0.000 1.144 59 Y CB 0.771 39.181 38.460 -0.084 0.000 1.340 59 Y HN 0.354 nan 8.280 nan 0.000 0.531 60 V N -0.042 119.595 119.914 -0.463 0.000 3.554 60 V HA 0.624 4.745 4.120 0.000 0.000 0.309 60 V C -1.617 174.136 176.094 -0.570 0.000 1.435 60 V CA -0.930 61.105 62.300 -0.441 0.000 0.978 60 V CB 2.436 33.917 31.823 -0.570 0.000 1.144 60 V HN 0.396 nan 8.190 nan 0.000 0.479 61 L N 0.154 121.214 121.223 -0.271 0.000 2.781 61 L HA 0.407 4.747 4.340 0.000 0.000 0.256 61 L C -0.532 176.352 176.870 0.023 0.000 0.930 61 L CA 0.084 54.792 54.840 -0.221 0.000 0.967 61 L CB 1.867 43.772 42.059 -0.256 0.000 1.551 61 L HN 0.777 nan 8.230 nan 0.000 0.445 62 M N 1.929 121.557 119.600 0.046 0.000 2.902 62 M HA 0.341 4.821 4.480 0.000 0.000 0.225 62 M C 0.649 176.998 176.300 0.082 0.000 1.711 62 M CA 0.899 56.253 55.300 0.090 0.000 1.213 62 M CB 0.183 32.840 32.600 0.095 0.000 1.265 62 M HN 0.715 nan 8.290 nan 0.000 0.577 63 N N -0.440 118.307 118.700 0.078 0.000 2.708 63 N HA -0.142 4.598 4.740 0.000 0.000 0.251 63 N C -0.248 175.308 175.510 0.076 0.000 1.123 63 N CA 0.698 53.806 53.050 0.097 0.000 0.739 63 N CB -2.065 36.494 38.487 0.121 0.000 1.113 63 N HN 0.245 nan 8.380 nan 0.000 0.561 64 V N -0.459 119.488 119.914 0.056 0.000 3.898 64 V HA 0.249 4.369 4.120 0.000 0.000 0.270 64 V C 0.917 176.970 176.094 -0.069 0.000 0.952 64 V CA 0.141 62.428 62.300 -0.021 0.000 0.958 64 V CB 0.685 32.513 31.823 0.009 0.000 1.230 64 V HN 0.379 nan 8.190 nan 0.000 0.425 65 E N -0.733 119.389 120.200 -0.129 0.000 2.531 65 E HA 0.574 4.925 4.350 0.000 0.000 0.323 65 E C -1.108 175.394 176.600 -0.162 0.000 0.908 65 E CA 0.100 56.345 56.400 -0.258 0.000 0.792 65 E CB 1.185 30.581 29.700 -0.507 0.000 1.360 65 E HN 1.077 nan 8.360 nan 0.000 0.394 66 A N 4.034 126.807 122.820 -0.078 0.000 2.483 66 A HA 0.693 5.014 4.320 0.000 0.000 0.294 66 A C -2.973 174.638 177.584 0.045 0.000 1.077 66 A CA -1.068 50.959 52.037 -0.017 0.000 0.633 66 A CB 1.540 20.550 19.000 0.017 0.000 1.318 66 A HN 0.343 nan 8.150 nan 0.000 0.455 67 P HA 0.148 nan 4.420 nan 0.000 0.280 67 P C 0.242 177.588 177.300 0.077 0.000 1.244 67 P CA -0.026 63.101 63.100 0.045 0.000 0.784 67 P CB 1.005 32.713 31.700 0.013 0.000 0.913 68 Q N 2.082 121.943 119.800 0.101 0.000 2.515 68 Q HA -0.200 4.140 4.340 0.000 0.000 0.215 68 Q C 1.089 177.087 176.000 -0.005 0.000 0.983 68 Q CA 1.539 57.372 55.803 0.050 0.000 0.905 68 Q CB -0.487 28.285 28.738 0.058 0.000 0.961 68 Q HN 0.559 nan 8.270 nan 0.000 0.503 69 E N 0.842 121.046 120.200 0.006 0.000 2.427 69 E HA -0.066 4.284 4.350 0.000 0.000 0.196 69 E C 1.720 178.314 176.600 -0.010 0.000 1.028 69 E CA 0.845 57.242 56.400 -0.005 0.000 0.864 69 E CB 0.408 30.108 29.700 0.000 0.000 0.813 69 E HN 0.420 nan 8.360 nan 0.000 0.514 70 V N -2.210 117.698 119.914 -0.009 0.000 3.307 70 V HA 0.174 4.294 4.120 0.000 0.000 0.244 70 V C 1.774 177.848 176.094 -0.034 0.000 1.196 70 V CA 0.126 62.419 62.300 -0.012 0.000 1.132 70 V CB 0.055 31.878 31.823 -0.001 0.000 0.875 70 V HN 0.161 nan 8.190 nan 0.000 0.468 71 I N 0.676 121.208 120.570 -0.063 0.000 3.428 71 I HA 0.011 4.181 4.170 0.000 0.000 0.286 71 I C 1.842 177.869 176.117 -0.150 0.000 1.287 71 I CA 1.025 62.240 61.300 -0.141 0.000 1.396 71 I CB 0.066 37.901 38.000 -0.276 0.000 1.062 71 I HN 0.313 nan 8.210 nan 0.000 0.471 72 D N 1.248 121.588 120.400 -0.100 0.000 2.103 72 D HA -0.178 4.462 4.640 0.000 0.000 0.199 72 D C 1.963 178.225 176.300 -0.063 0.000 0.978 72 D CA 1.273 55.219 54.000 -0.090 0.000 0.829 72 D CB 0.160 40.923 40.800 -0.061 0.000 0.981 72 D HN 0.429 nan 8.370 nan 0.000 0.464 73 E N 0.088 120.267 120.200 -0.035 0.000 2.013 73 E HA -0.216 4.134 4.350 0.000 0.000 0.202 73 E C 2.166 178.773 176.600 0.012 0.000 1.018 73 E CA 0.699 57.095 56.400 -0.007 0.000 0.834 73 E CB -0.338 29.365 29.700 0.006 0.000 0.770 73 E HN 0.149 nan 8.360 nan 0.000 0.459 74 L N 1.580 122.814 121.223 0.018 0.000 2.043 74 L HA -0.252 4.089 4.340 0.000 0.000 0.212 74 L C 2.377 179.344 176.870 0.162 0.000 1.075 74 L CA 1.911 56.810 54.840 0.098 0.000 0.752 74 L CB -0.493 41.588 42.059 0.037 0.000 0.891 74 L HN 0.095 nan 8.230 nan 0.000 0.432 75 E N -0.921 119.245 120.200 -0.055 0.000 2.068 75 E HA -0.255 4.095 4.350 0.000 0.000 0.207 75 E C 1.907 178.454 176.600 -0.087 0.000 1.032 75 E CA 2.569 58.862 56.400 -0.178 0.000 0.839 75 E CB -0.394 29.191 29.700 -0.190 0.000 0.758 75 E HN 0.534 nan 8.360 nan 0.000 0.457 76 T N -0.905 113.613 114.554 -0.060 0.000 3.067 76 T HA 0.017 4.367 4.350 0.000 0.000 0.257 76 T C 1.741 176.417 174.700 -0.039 0.000 1.105 76 T CA 0.842 62.871 62.100 -0.119 0.000 1.104 76 T CB -0.235 68.512 68.868 -0.201 0.000 0.925 76 T HN 0.136 nan 8.240 nan 0.000 0.498 77 T N 2.282 116.892 114.554 0.094 0.000 2.635 77 T HA -0.109 4.241 4.350 0.000 0.000 0.267 77 T C 1.454 176.217 174.700 0.105 0.000 1.040 77 T CA 1.393 63.554 62.100 0.102 0.000 1.156 77 T CB -0.555 68.349 68.868 0.060 0.000 0.863 77 T HN 0.305 nan 8.240 nan 0.000 0.430 78 F N 2.017 121.931 119.950 -0.059 0.000 2.045 78 F HA -0.216 4.311 4.527 0.000 0.000 0.297 78 F C 2.542 178.336 175.800 -0.009 0.000 1.114 78 F CA 1.281 59.254 58.000 -0.046 0.000 1.207 78 F CB -0.747 38.191 39.000 -0.104 0.000 0.964 78 F HN -0.002 nan 8.300 nan 0.000 0.486 79 R N -0.074 120.511 120.500 0.143 0.000 2.112 79 R HA -0.187 4.153 4.340 0.000 0.000 0.242 79 R C 1.752 178.159 176.300 0.178 0.000 1.137 79 R CA 1.356 57.477 56.100 0.034 0.000 0.944 79 R CB -1.723 28.453 30.300 -0.206 0.000 0.857 79 R HN 0.229 nan 8.270 nan 0.000 0.435 80 F N 1.078 121.054 119.950 0.044 0.000 2.676 80 F HA 0.209 4.736 4.527 0.000 0.000 0.300 80 F C 0.516 176.312 175.800 -0.006 0.000 1.160 80 F CA -1.187 56.822 58.000 0.014 0.000 1.401 80 F CB -0.939 38.066 39.000 0.008 0.000 1.037 80 F HN -0.077 nan 8.300 nan 0.000 0.522 81 N N 1.024 119.821 118.700 0.162 0.000 2.392 81 N HA 0.090 4.830 4.740 0.000 0.000 0.283 81 N C 0.589 176.138 175.510 0.065 0.000 1.003 81 N CA -0.045 53.036 53.050 0.052 0.000 0.892 81 N CB 1.449 39.897 38.487 -0.065 0.000 1.193 81 N HN 0.141 nan 8.380 nan 0.000 0.487 82 D N 2.327 122.749 120.400 0.037 0.000 2.146 82 D HA -0.065 4.575 4.640 0.000 0.000 0.209 82 D C 1.259 177.574 176.300 0.025 0.000 0.973 82 D CA 0.599 54.616 54.000 0.029 0.000 0.860 82 D CB -0.094 40.703 40.800 -0.005 0.000 1.015 82 D HN 0.581 nan 8.370 nan 0.000 0.465 83 A N 1.246 124.076 122.820 0.015 0.000 2.245 83 A HA -0.017 4.303 4.320 0.000 0.000 0.217 83 A C 1.261 178.920 177.584 0.125 0.000 1.171 83 A CA 0.542 52.605 52.037 0.044 0.000 0.688 83 A CB -0.305 18.719 19.000 0.040 0.000 0.781 83 A HN 0.145 nan 8.150 nan 0.000 0.479 84 V N -0.229 119.756 119.914 0.119 0.000 2.834 84 V HA 0.581 4.701 4.120 0.000 0.000 0.313 84 V C 0.003 176.219 176.094 0.204 0.000 1.060 84 V CA -0.683 61.733 62.300 0.192 0.000 0.989 84 V CB 1.647 33.574 31.823 0.174 0.000 1.041 84 V HN 0.405 nan 8.190 nan 0.000 0.459 85 I N 2.445 123.166 120.570 0.253 0.000 3.869 85 I HA 0.576 4.746 4.170 0.000 0.000 0.260 85 I C 0.389 176.642 176.117 0.227 0.000 1.160 85 I CA -1.308 60.124 61.300 0.220 0.000 1.248 85 I CB 0.333 38.469 38.000 0.227 0.000 1.393 85 I HN 0.306 nan 8.210 nan 0.000 0.473 86 R N 1.746 122.361 120.500 0.190 0.000 2.560 86 R HA -0.023 4.317 4.340 0.000 0.000 0.296 86 R C -0.352 176.055 176.300 0.179 0.000 0.873 86 R CA 0.493 56.687 56.100 0.156 0.000 1.140 86 R CB -0.166 30.225 30.300 0.151 0.000 0.875 86 R HN 0.704 nan 8.270 nan 0.000 0.419 87 S N 3.677 119.450 115.700 0.122 0.000 2.542 87 S HA 0.724 5.194 4.470 0.000 0.000 0.293 87 S C -0.733 173.821 174.600 -0.076 0.000 1.089 87 S CA -0.883 57.374 58.200 0.096 0.000 0.961 87 S CB 1.624 64.897 63.200 0.122 0.000 1.062 87 S HN 0.589 nan 8.310 nan 0.000 0.483 88 M N 4.101 123.623 119.600 -0.129 0.000 2.365 88 M HA 0.480 4.960 4.480 0.000 0.000 0.288 88 M C -2.281 173.896 176.300 -0.205 0.000 1.152 88 M CA -0.609 54.589 55.300 -0.170 0.000 0.948 88 M CB 1.942 34.480 32.600 -0.104 0.000 1.729 88 M HN 0.616 nan 8.290 nan 0.000 0.487 89 V N 6.352 126.126 119.914 -0.234 0.000 2.447 89 V HA 0.526 4.646 4.120 0.000 0.000 0.292 89 V C -0.900 175.114 176.094 -0.133 0.000 1.021 89 V CA -0.442 61.727 62.300 -0.219 0.000 0.850 89 V CB 1.833 33.440 31.823 -0.360 0.000 1.005 89 V HN 1.002 nan 8.190 nan 0.000 0.426 90 M N 6.425 125.995 119.600 -0.051 0.000 2.211 90 M HA 0.459 4.939 4.480 0.000 0.000 0.356 90 M C 0.648 177.026 176.300 0.130 0.000 1.216 90 M CA -0.384 54.922 55.300 0.011 0.000 1.134 90 M CB 1.264 33.866 32.600 0.003 0.000 1.564 90 M HN 0.877 nan 8.290 nan 0.000 0.463 91 R N 1.138 121.730 120.500 0.153 0.000 2.896 91 R HA 0.149 4.489 4.340 0.000 0.000 0.283 91 R C 1.160 177.519 176.300 0.099 0.000 1.201 91 R CA 0.279 56.551 56.100 0.286 0.000 1.178 91 R CB -0.552 29.854 30.300 0.177 0.000 1.152 91 R HN 0.763 nan 8.270 nan 0.000 0.590 92 T N -0.547 113.960 114.554 -0.079 0.000 2.294 92 T HA -0.347 4.003 4.350 0.000 0.000 0.221 92 T C 1.133 175.768 174.700 -0.108 0.000 1.526 92 T CA 2.829 64.824 62.100 -0.176 0.000 1.180 92 T CB -0.417 68.271 68.868 -0.299 0.000 0.859 92 T HN 0.749 nan 8.240 nan 0.000 0.400 93 K N 0.223 120.554 120.400 -0.116 0.000 3.529 93 K HA -0.206 4.114 4.320 0.000 0.000 0.313 93 K C 0.188 176.800 176.600 0.020 0.000 1.316 93 K CA 2.040 58.317 56.287 -0.017 0.000 0.988 93 K CB -2.054 30.454 32.500 0.014 0.000 1.252 93 K HN 1.039 nan 8.250 nan 0.000 0.438 94 H N -3.406 115.529 119.070 -0.225 0.000 3.569 94 H HA -0.058 4.498 4.556 0.000 0.000 0.212 94 H C -0.093 175.020 175.328 -0.358 0.000 0.936 94 H CA 0.759 56.519 56.048 -0.480 0.000 1.490 94 H CB -0.995 28.576 29.762 -0.317 0.000 1.609 94 H HN 0.365 nan 8.280 nan 0.000 0.334 95 A N 1.396 124.054 122.820 -0.271 0.000 2.484 95 A HA 0.470 4.790 4.320 0.000 0.000 0.268 95 A C -0.108 177.540 177.584 0.107 0.000 1.114 95 A CA 0.106 52.243 52.037 0.166 0.000 0.780 95 A CB 0.038 19.243 19.000 0.342 0.000 1.061 95 A HN 0.482 nan 8.150 nan 0.000 0.505 96 V N 3.779 123.780 119.914 0.145 0.000 2.384 96 V HA 0.428 4.548 4.120 0.000 0.000 0.287 96 V C 0.237 176.403 176.094 0.120 0.000 1.020 96 V CA -0.327 62.032 62.300 0.098 0.000 0.850 96 V CB 1.532 33.407 31.823 0.086 0.000 0.987 96 V HN 0.880 nan 8.190 nan 0.000 0.436 97 T N 4.685 119.286 114.554 0.078 0.000 2.779 97 T HA 0.587 4.937 4.350 0.000 0.000 0.280 97 T C -0.387 174.354 174.700 0.068 0.000 0.987 97 T CA -0.305 61.845 62.100 0.082 0.000 0.966 97 T CB 0.890 69.785 68.868 0.046 0.000 0.933 97 T HN 0.949 nan 8.240 nan 0.000 0.442 98 E N 1.480 121.731 120.200 0.084 0.000 7.504 98 E HA 0.101 4.451 4.350 0.000 0.000 0.337 98 E C -0.944 175.697 176.600 0.068 0.000 0.701 98 E CA 0.231 56.673 56.400 0.069 0.000 1.302 98 E CB -0.954 28.773 29.700 0.045 0.000 0.927 98 E HN 1.200 nan 8.360 nan 0.000 0.263 99 A N 3.045 125.910 122.820 0.075 0.000 2.485 99 A HA 0.582 4.902 4.320 0.000 0.000 0.299 99 A C -0.201 177.424 177.584 0.069 0.000 0.947 99 A CA 0.011 52.088 52.037 0.067 0.000 0.595 99 A CB 0.961 20.013 19.000 0.088 0.000 1.397 99 A HN 0.732 nan 8.150 nan 0.000 0.462 100 S N -0.528 115.174 115.700 0.003 0.000 2.857 100 S HA 0.661 5.131 4.470 0.000 0.000 0.238 100 S C -0.966 173.496 174.600 -0.229 0.000 0.875 100 S CA 1.066 59.159 58.200 -0.178 0.000 1.368 100 S CB 0.520 63.518 63.200 -0.338 0.000 1.238 100 S HN 2.137 nan 8.310 nan 0.000 0.635 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P CA 0.000 nan 63.100 nan 0.000 0.800 101 P CB 0.000 nan 31.700 nan 0.000 0.726