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 1vs7_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 0.000 176.204 176.300 -0.161 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.072 0.000 1.302 2 R N 0.392 120.725 120.500 -0.278 0.000 2.599 2 R HA 0.546 4.886 4.340 0.000 0.000 0.295 2 R C -0.368 175.515 176.300 -0.694 0.000 0.963 2 R CA -0.861 54.969 56.100 -0.450 0.000 0.883 2 R CB 1.864 31.853 30.300 -0.518 0.000 1.171 2 R HN 0.420 nan 8.270 nan 0.000 0.450 3 H N 2.249 121.028 119.070 -0.485 0.000 2.848 3 H HA 0.171 4.727 4.556 0.000 0.000 0.341 3 H C -0.526 174.551 175.328 -0.419 0.000 1.060 3 H CA 0.838 56.676 56.048 -0.351 0.000 1.444 3 H CB 0.322 30.012 29.762 -0.121 0.000 1.446 3 H HN 0.378 nan 8.280 nan 0.000 0.583 4 Y N 0.513 120.940 120.300 0.212 0.000 2.889 4 Y HA 0.262 4.812 4.550 0.000 0.000 0.317 4 Y C 0.044 175.996 175.900 0.087 0.000 1.414 4 Y CA -1.143 57.016 58.100 0.100 0.000 1.091 4 Y CB 1.167 39.666 38.460 0.064 0.000 1.358 4 Y HN 0.568 nan 8.280 nan 0.000 0.487 5 E N 1.378 121.743 120.200 0.275 0.000 2.829 5 E HA 0.301 4.651 4.350 0.000 0.000 0.350 5 E C -1.910 174.781 176.600 0.152 0.000 1.119 5 E CA -0.311 56.195 56.400 0.177 0.000 0.764 5 E CB 0.552 30.325 29.700 0.123 0.000 1.576 5 E HN 0.507 nan 8.360 nan 0.000 0.379 6 I N 3.023 123.699 120.570 0.176 0.000 2.416 6 I HA 0.425 4.595 4.170 0.000 0.000 0.288 6 I C -1.392 174.873 176.117 0.247 0.000 1.051 6 I CA -0.118 61.300 61.300 0.197 0.000 1.375 6 I CB 1.323 39.452 38.000 0.215 0.000 1.407 6 I HN 0.204 nan 8.210 nan 0.000 0.516 7 V N 8.979 129.019 119.914 0.209 0.000 2.841 7 V HA 0.786 4.906 4.120 0.000 0.000 0.310 7 V C -1.496 174.658 176.094 0.101 0.000 1.090 7 V CA -0.557 61.802 62.300 0.100 0.000 0.930 7 V CB 1.773 33.590 31.823 -0.010 0.000 1.014 7 V HN 0.762 nan 8.190 nan 0.000 0.425 8 F N 4.809 124.642 119.950 -0.194 0.000 2.630 8 F HA 0.667 5.194 4.527 0.000 0.000 0.325 8 F C -0.721 174.892 175.800 -0.311 0.000 1.184 8 F CA -1.199 56.584 58.000 -0.361 0.000 1.011 8 F CB 1.524 40.114 39.000 -0.682 0.000 1.268 8 F HN 0.573 nan 8.300 nan 0.000 0.480 9 M N 3.657 123.034 119.600 -0.371 0.000 2.080 9 M HA 0.760 5.240 4.480 0.000 0.000 0.350 9 M C -1.442 174.766 176.300 -0.153 0.000 1.173 9 M CA -0.719 54.319 55.300 -0.436 0.000 1.052 9 M CB 1.324 33.364 32.600 -0.933 0.000 1.577 9 M HN 0.427 nan 8.290 nan 0.000 0.455 10 V N 1.691 121.595 119.914 -0.017 0.000 3.036 10 V HA 0.158 4.278 4.120 0.000 0.000 0.308 10 V C 0.357 176.513 176.094 0.103 0.000 1.070 10 V CA -0.512 61.827 62.300 0.065 0.000 1.056 10 V CB 0.878 32.739 31.823 0.064 0.000 1.084 10 V HN 0.863 nan 8.190 nan 0.000 0.471 11 H N 5.544 124.629 119.070 0.025 0.000 3.001 11 H HA 0.081 4.637 4.556 0.000 0.000 0.334 11 H C -1.495 173.869 175.328 0.061 0.000 1.034 11 H CA -0.944 55.124 56.048 0.035 0.000 1.420 11 H CB 0.932 30.711 29.762 0.028 0.000 1.405 11 H HN 0.335 nan 8.280 nan 0.000 0.593 12 P HA -0.228 nan 4.420 nan 0.000 0.213 12 P C 1.018 178.171 177.300 -0.246 0.000 1.170 12 P CA 2.014 64.955 63.100 -0.265 0.000 0.898 12 P CB 0.162 31.692 31.700 -0.284 0.000 0.787 13 D N -0.843 119.277 120.400 -0.468 0.000 2.311 13 D HA -0.178 4.462 4.640 0.000 0.000 0.212 13 D C 1.549 177.877 176.300 0.046 0.000 0.972 13 D CA 1.053 54.989 54.000 -0.108 0.000 0.887 13 D CB -0.405 40.425 40.800 0.050 0.000 0.915 13 D HN 0.027 nan 8.370 nan 0.000 0.497 14 Q N -0.296 119.555 119.800 0.086 0.000 2.204 14 Q HA 0.122 4.462 4.340 0.000 0.000 0.209 14 Q C 1.601 177.615 176.000 0.022 0.000 0.861 14 Q CA 0.304 56.170 55.803 0.106 0.000 0.971 14 Q CB 0.483 29.328 28.738 0.178 0.000 1.095 14 Q HN 0.470 nan 8.270 nan 0.000 0.486 15 S N -0.216 115.488 115.700 0.006 0.000 2.465 15 S HA -0.133 4.337 4.470 0.000 0.000 0.241 15 S C 1.569 176.128 174.600 -0.068 0.000 1.000 15 S CA 0.735 58.905 58.200 -0.050 0.000 0.964 15 S CB 0.079 63.390 63.200 0.184 0.000 0.763 15 S HN 0.218 nan 8.310 nan 0.000 0.512 16 E N 1.361 121.554 120.200 -0.012 0.000 2.338 16 E HA -0.090 4.260 4.350 0.000 0.000 0.197 16 E C 1.861 178.448 176.600 -0.022 0.000 1.007 16 E CA 0.731 57.128 56.400 -0.005 0.000 0.849 16 E CB -0.143 29.564 29.700 0.012 0.000 0.774 16 E HN 0.748 nan 8.360 nan 0.000 0.506 17 Q N -0.430 119.350 119.800 -0.033 0.000 2.302 17 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 17 Q C 2.269 178.233 176.000 -0.059 0.000 0.936 17 Q CA 0.399 56.183 55.803 -0.032 0.000 0.886 17 Q CB 0.383 29.119 28.738 -0.003 0.000 0.986 17 Q HN 0.117 nan 8.270 nan 0.000 0.487 18 V N 2.663 122.505 119.914 -0.118 0.000 2.252 18 V HA -0.295 3.825 4.120 0.000 0.000 0.255 18 V C -0.522 175.542 176.094 -0.051 0.000 1.071 18 V CA 2.600 64.813 62.300 -0.144 0.000 1.050 18 V CB -1.910 29.651 31.823 -0.435 0.000 0.654 18 V HN 0.362 nan 8.190 nan 0.000 0.448 19 P HA -0.147 nan 4.420 nan 0.000 0.212 19 P C 1.856 179.135 177.300 -0.035 0.000 1.180 19 P CA 2.329 65.421 63.100 -0.012 0.000 0.906 19 P CB -0.485 31.214 31.700 -0.002 0.000 0.782 20 G N 0.153 108.924 108.800 -0.049 0.000 2.513 20 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 20 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 20 G C 1.748 176.558 174.900 -0.150 0.000 1.160 20 G CA 1.741 46.798 45.100 -0.072 0.000 0.767 20 G HN 0.206 nan 8.290 nan 0.000 0.571 21 M N 0.034 119.505 119.600 -0.215 0.000 2.065 21 M HA -0.021 4.459 4.480 0.000 0.000 0.259 21 M C 2.611 178.550 176.300 -0.602 0.000 1.071 21 M CA 1.486 56.460 55.300 -0.543 0.000 1.109 21 M CB -0.504 31.855 32.600 -0.402 0.000 1.313 21 M HN 0.186 nan 8.290 nan 0.000 0.408 22 I N -0.053 120.417 120.570 -0.168 0.000 2.248 22 I HA -0.314 3.856 4.170 0.000 0.000 0.248 22 I C 2.147 178.275 176.117 0.018 0.000 1.107 22 I CA 1.542 62.870 61.300 0.047 0.000 1.373 22 I CB -0.617 37.455 38.000 0.119 0.000 1.055 22 I HN 0.400 nan 8.210 nan 0.000 0.418 23 E N 0.312 120.490 120.200 -0.035 0.000 2.150 23 E HA -0.173 4.177 4.350 0.000 0.000 0.193 23 E C 2.353 178.946 176.600 -0.011 0.000 0.985 23 E CA 0.801 57.197 56.400 -0.007 0.000 0.814 23 E CB 0.020 29.711 29.700 -0.014 0.000 0.752 23 E HN 0.443 nan 8.360 nan 0.000 0.466 24 R N -0.078 120.371 120.500 -0.085 0.000 2.052 24 R HA -0.037 4.303 4.340 0.000 0.000 0.226 24 R C 2.238 178.598 176.300 0.100 0.000 1.145 24 R CA 1.189 57.268 56.100 -0.036 0.000 0.952 24 R CB -0.321 29.914 30.300 -0.109 0.000 0.847 24 R HN 0.281 nan 8.270 nan 0.000 0.431 25 Y N 0.801 121.129 120.300 0.046 0.000 2.193 25 Y HA -0.301 4.250 4.550 0.000 0.000 0.285 25 Y C 2.852 178.785 175.900 0.054 0.000 1.166 25 Y CA 1.111 59.234 58.100 0.039 0.000 1.181 25 Y CB -0.565 37.937 38.460 0.071 0.000 0.976 25 Y HN 0.338 nan 8.280 nan 0.000 0.520 26 T N -1.750 112.939 114.554 0.223 0.000 2.701 26 T HA -0.170 4.180 4.350 0.000 0.000 0.263 26 T C 2.114 176.879 174.700 0.108 0.000 1.040 26 T CA 0.962 63.154 62.100 0.154 0.000 1.147 26 T CB -0.857 68.087 68.868 0.127 0.000 0.865 26 T HN 0.333 nan 8.240 nan 0.000 0.426 27 A N 2.146 125.018 122.820 0.086 0.000 1.940 27 A HA 0.192 4.512 4.320 0.000 0.000 0.219 27 A C 2.804 180.425 177.584 0.061 0.000 1.176 27 A CA 2.165 54.239 52.037 0.062 0.000 0.631 27 A CB -1.438 17.590 19.000 0.047 0.000 0.814 27 A HN 0.806 nan 8.150 nan 0.000 0.446 28 A N -0.338 122.528 122.820 0.077 0.000 1.972 28 A HA -0.038 4.282 4.320 0.000 0.000 0.219 28 A C 2.097 179.710 177.584 0.049 0.000 1.169 28 A CA 1.525 53.599 52.037 0.061 0.000 0.635 28 A CB -0.490 18.555 19.000 0.075 0.000 0.810 28 A HN 0.537 nan 8.150 nan 0.000 0.446 29 I N -1.240 119.369 120.570 0.064 0.000 2.188 29 I HA -0.146 4.024 4.170 0.000 0.000 0.237 29 I C 2.558 178.703 176.117 0.047 0.000 1.073 29 I CA 1.572 62.905 61.300 0.054 0.000 1.359 29 I CB -0.967 37.076 38.000 0.073 0.000 1.083 29 I HN 0.181 nan 8.210 nan 0.000 0.412 30 T N 0.902 115.489 114.554 0.055 0.000 2.737 30 T HA -0.170 4.180 4.350 0.000 0.000 0.269 30 T C 1.930 176.652 174.700 0.036 0.000 1.040 30 T CA 1.560 63.688 62.100 0.046 0.000 1.142 30 T CB -0.878 68.020 68.868 0.051 0.000 0.861 30 T HN 0.616 nan 8.240 nan 0.000 0.456 31 G N 1.223 110.045 108.800 0.035 0.000 2.469 31 G HA2 -0.088 3.872 3.960 0.000 0.000 0.219 31 G HA3 -0.088 3.872 3.960 0.000 0.000 0.219 31 G C 1.192 176.106 174.900 0.022 0.000 1.150 31 G CA 0.755 45.872 45.100 0.027 0.000 0.763 31 G HN 0.660 nan 8.290 nan 0.000 0.561 32 A N -0.150 122.683 122.820 0.022 0.000 2.797 32 A HA 0.503 4.823 4.320 0.000 0.000 0.287 32 A C 0.877 178.471 177.584 0.016 0.000 1.369 32 A CA 0.512 52.559 52.037 0.017 0.000 0.968 32 A CB -0.163 18.845 19.000 0.015 0.000 1.069 32 A HN 0.218 nan 8.150 nan 0.000 0.571 33 E N -1.730 118.481 120.200 0.018 0.000 3.170 33 E HA -0.188 4.162 4.350 0.000 0.000 0.284 33 E C 0.672 177.282 176.600 0.018 0.000 0.967 33 E CA 1.118 57.528 56.400 0.017 0.000 0.919 33 E CB -2.225 27.482 29.700 0.011 0.000 1.469 33 E HN 0.863 nan 8.360 nan 0.000 0.444 34 G N 0.281 109.095 108.800 0.023 0.000 2.569 34 G HA2 0.366 4.326 3.960 0.000 0.000 0.249 34 G HA3 0.366 4.326 3.960 0.000 0.000 0.249 34 G C 0.083 175.003 174.900 0.033 0.000 1.216 34 G CA -0.235 44.879 45.100 0.023 0.000 0.845 34 G HN -0.034 nan 8.290 nan 0.000 0.568 35 K N -0.362 120.052 120.400 0.024 0.000 2.400 35 K HA 0.581 4.901 4.320 0.000 0.000 0.246 35 K C -0.957 175.679 176.600 0.060 0.000 0.995 35 K CA -0.743 55.580 56.287 0.060 0.000 0.840 35 K CB 2.644 35.202 32.500 0.098 0.000 1.293 35 K HN 0.332 nan 8.250 nan 0.000 0.445 36 I N 1.516 122.173 120.570 0.145 0.000 2.447 36 I HA 0.257 4.427 4.170 0.000 0.000 0.287 36 I C 0.475 176.779 176.117 0.312 0.000 1.023 36 I CA -0.512 60.886 61.300 0.164 0.000 1.083 36 I CB 1.578 39.666 38.000 0.146 0.000 1.245 36 I HN 0.724 nan 8.210 nan 0.000 0.434 37 H N 4.718 123.856 119.070 0.114 0.000 2.639 37 H HA 0.307 4.863 4.556 0.000 0.000 0.267 37 H C 0.492 175.883 175.328 0.104 0.000 0.958 37 H CA -0.142 55.973 56.048 0.112 0.000 1.221 37 H CB 1.042 30.903 29.762 0.164 0.000 1.446 37 H HN 0.424 nan 8.280 nan 0.000 0.512 38 R N 1.704 122.346 120.500 0.236 0.000 3.170 38 R HA 0.081 4.421 4.340 0.000 0.000 0.257 38 R C -2.298 174.100 176.300 0.163 0.000 1.139 38 R CA -0.494 55.707 56.100 0.169 0.000 1.158 38 R CB 1.008 31.402 30.300 0.156 0.000 1.269 38 R HN 0.121 nan 8.270 nan 0.000 0.459 39 L N 2.069 123.378 121.223 0.143 0.000 2.406 39 L HA 0.621 4.961 4.340 0.000 0.000 0.270 39 L C -0.365 176.580 176.870 0.125 0.000 0.982 39 L CA -0.502 54.431 54.840 0.154 0.000 0.843 39 L CB 1.236 43.397 42.059 0.170 0.000 1.225 39 L HN 0.753 nan 8.230 nan 0.000 0.412 40 E N 2.398 122.682 120.200 0.140 0.000 3.837 40 E HA 0.418 4.768 4.350 0.000 0.000 0.280 40 E C -0.749 175.929 176.600 0.129 0.000 1.282 40 E CA -0.587 55.870 56.400 0.094 0.000 1.431 40 E CB 1.178 30.910 29.700 0.054 0.000 1.509 40 E HN 0.678 nan 8.360 nan 0.000 0.728 41 D N -0.720 119.745 120.400 0.108 0.000 3.361 41 D HA 0.045 4.685 4.640 0.000 0.000 0.246 41 D C -0.318 176.067 176.300 0.141 0.000 1.395 41 D CA -0.124 53.977 54.000 0.167 0.000 0.839 41 D CB -0.464 40.409 40.800 0.122 0.000 1.469 41 D HN 0.418 nan 8.370 nan 0.000 0.636 42 W N 2.141 123.422 121.300 -0.032 0.000 2.359 42 W HA 0.000 4.660 4.660 0.000 0.000 0.275 42 W C 1.953 178.368 176.519 -0.172 0.000 1.217 42 W CA 1.476 58.760 57.345 -0.103 0.000 1.196 42 W CB -0.551 28.821 29.460 -0.147 0.000 1.129 42 W HN 0.536 nan 8.180 nan 0.000 0.566 43 G N 0.789 109.590 108.800 0.001 0.000 2.574 43 G HA2 -0.361 3.599 3.960 0.000 0.000 0.282 43 G HA3 -0.361 3.599 3.960 0.000 0.000 0.282 43 G C 0.183 174.765 174.900 -0.531 0.000 1.257 43 G CA 0.351 45.075 45.100 -0.625 0.000 0.956 43 G HN 0.449 nan 8.290 nan 0.000 0.560 44 R N 0.463 120.677 120.500 -0.477 0.000 2.480 44 R HA 0.463 4.803 4.340 0.000 0.000 0.303 44 R C 0.377 176.617 176.300 -0.100 0.000 0.985 44 R CA 0.532 56.511 56.100 -0.202 0.000 1.051 44 R CB 0.476 30.697 30.300 -0.131 0.000 0.935 44 R HN 0.801 nan 8.270 nan 0.000 0.410 45 R N 2.400 122.876 120.500 -0.041 0.000 2.604 45 R HA 0.065 4.405 4.340 0.000 0.000 0.270 45 R C -1.184 175.111 176.300 -0.008 0.000 1.052 45 R CA -0.771 55.294 56.100 -0.058 0.000 0.902 45 R CB 1.998 32.186 30.300 -0.186 0.000 1.233 45 R HN 0.919 nan 8.270 nan 0.000 0.455 46 Q N 4.090 123.878 119.800 -0.020 0.000 2.327 46 Q HA 0.340 4.680 4.340 0.000 0.000 0.254 46 Q C -0.713 175.296 176.000 0.015 0.000 0.952 46 Q CA -0.465 55.348 55.803 0.017 0.000 0.884 46 Q CB 1.189 29.942 28.738 0.024 0.000 1.224 46 Q HN 0.404 nan 8.270 nan 0.000 0.422 47 L N 1.768 123.021 121.223 0.050 0.000 2.399 47 L HA 0.329 4.669 4.340 0.000 0.000 0.266 47 L C 1.134 177.937 176.870 -0.113 0.000 1.114 47 L CA -0.393 54.425 54.840 -0.037 0.000 0.804 47 L CB 0.839 42.878 42.059 -0.033 0.000 1.146 47 L HN 0.996 nan 8.230 nan 0.000 0.451 48 A N 2.285 124.934 122.820 -0.286 0.000 2.121 48 A HA -0.012 4.308 4.320 0.000 0.000 0.218 48 A C 0.252 177.762 177.584 -0.124 0.000 1.154 48 A CA 1.113 53.020 52.037 -0.218 0.000 0.679 48 A CB -0.454 18.400 19.000 -0.243 0.000 0.795 48 A HN 0.721 nan 8.150 nan 0.000 0.458 49 Y N -4.787 115.511 120.300 -0.003 0.000 2.592 49 Y HA 0.560 5.110 4.550 0.000 0.000 0.334 49 Y C -3.172 172.719 175.900 -0.015 0.000 1.136 49 Y CA -2.764 55.304 58.100 -0.053 0.000 1.042 49 Y CB 0.887 39.324 38.460 -0.038 0.000 1.325 49 Y HN -0.141 nan 8.280 nan 0.000 0.457 50 P HA 0.132 nan 4.420 nan 0.000 0.263 50 P C -0.459 176.999 177.300 0.263 0.000 1.601 50 P CA 0.626 63.866 63.100 0.233 0.000 1.161 50 P CB 0.492 32.286 31.700 0.156 0.000 1.730 51 I N 2.992 123.744 120.570 0.305 0.000 2.337 51 I HA 0.136 4.306 4.170 0.000 0.000 0.291 51 I C 0.479 176.691 176.117 0.157 0.000 1.046 51 I CA -0.090 61.364 61.300 0.256 0.000 1.324 51 I CB -0.171 38.023 38.000 0.323 0.000 1.409 51 I HN 0.255 nan 8.210 nan 0.000 0.494 52 N N 6.169 124.936 118.700 0.112 0.000 2.756 52 N HA -0.245 4.495 4.740 0.000 0.000 0.248 52 N C -0.615 174.957 175.510 0.103 0.000 1.062 52 N CA 1.341 54.440 53.050 0.082 0.000 0.696 52 N CB -0.467 38.058 38.487 0.064 0.000 0.946 52 N HN 0.799 nan 8.380 nan 0.000 0.548 53 K N 0.018 120.489 120.400 0.119 0.000 7.055 53 K HA -0.182 4.138 4.320 0.000 0.000 0.623 53 K C -0.414 176.292 176.600 0.176 0.000 2.571 53 K CA 0.691 57.060 56.287 0.136 0.000 1.982 53 K CB -0.510 32.052 32.500 0.103 0.000 2.344 53 K HN 0.647 nan 8.250 nan 0.000 0.202 54 L N 2.614 123.957 121.223 0.200 0.000 0.585 54 L HA -0.236 4.104 4.340 0.000 0.000 0.356 54 L C 0.023 177.048 176.870 0.259 0.000 0.973 54 L CA 1.805 56.718 54.840 0.122 0.000 1.223 54 L CB -0.385 41.689 42.059 0.025 0.000 0.012 54 L HN 1.054 nan 8.230 nan 0.000 0.091 55 H N 1.172 120.269 119.070 0.045 0.000 2.535 55 H HA 0.534 5.090 4.556 0.000 0.000 0.232 55 H C -0.475 174.863 175.328 0.016 0.000 1.405 55 H CA -0.440 55.628 56.048 0.033 0.000 1.224 55 H CB 0.215 29.995 29.762 0.030 0.000 1.763 55 H HN 0.383 nan 8.280 nan 0.000 0.529 56 K N 1.290 121.703 120.400 0.021 0.000 2.740 56 K HA 0.629 4.949 4.320 0.000 0.000 0.246 56 K C -0.720 175.896 176.600 0.026 0.000 1.021 56 K CA -0.309 55.980 56.287 0.003 0.000 1.021 56 K CB 2.379 34.840 32.500 -0.065 0.000 1.233 56 K HN 0.399 nan 8.250 nan 0.000 0.497 57 A N 1.397 124.280 122.820 0.105 0.000 2.261 57 A HA 0.486 4.806 4.320 0.000 0.000 0.323 57 A C -1.035 176.674 177.584 0.208 0.000 1.107 57 A CA -0.490 51.618 52.037 0.117 0.000 0.883 57 A CB 0.513 19.532 19.000 0.033 0.000 1.251 57 A HN 0.808 nan 8.150 nan 0.000 0.502 58 H N -0.067 119.046 119.070 0.071 0.000 2.675 58 H HA 0.493 5.049 4.556 0.000 0.000 0.258 58 H C -1.362 174.003 175.328 0.061 0.000 1.271 58 H CA -0.497 55.615 56.048 0.107 0.000 1.462 58 H CB -0.076 29.709 29.762 0.039 0.000 1.467 58 H HN 0.576 nan 8.280 nan 0.000 0.501 59 Y N 2.225 122.534 120.300 0.015 0.000 2.426 59 Y HA 0.290 4.840 4.550 0.000 0.000 0.344 59 Y C 0.231 176.087 175.900 -0.074 0.000 1.256 59 Y CA -0.267 57.755 58.100 -0.130 0.000 1.451 59 Y CB 0.679 38.947 38.460 -0.320 0.000 1.342 59 Y HN 0.235 nan 8.280 nan 0.000 0.600 60 V N 3.434 123.243 119.914 -0.175 0.000 2.924 60 V HA 0.245 4.365 4.120 0.000 0.000 0.300 60 V C -0.868 175.102 176.094 -0.206 0.000 1.227 60 V CA -1.038 61.115 62.300 -0.245 0.000 0.954 60 V CB 2.255 33.620 31.823 -0.763 0.000 1.055 60 V HN 0.486 nan 8.190 nan 0.000 0.429 61 L N 2.603 123.869 121.223 0.073 0.000 2.331 61 L HA 0.635 4.975 4.340 0.000 0.000 0.268 61 L C 0.316 177.296 176.870 0.183 0.000 1.015 61 L CA -0.114 54.815 54.840 0.150 0.000 0.807 61 L CB 1.905 44.121 42.059 0.263 0.000 1.293 61 L HN 0.916 nan 8.230 nan 0.000 0.451 62 M N 0.354 120.081 119.600 0.211 0.000 1.778 62 M HA 0.209 4.689 4.480 0.000 0.000 0.200 62 M C 0.405 176.824 176.300 0.199 0.000 1.294 62 M CA 0.476 55.917 55.300 0.236 0.000 0.913 62 M CB 0.112 32.894 32.600 0.303 0.000 1.645 62 M HN 0.604 nan 8.290 nan 0.000 0.598 63 N N 0.032 118.846 118.700 0.190 0.000 2.653 63 N HA -0.149 4.591 4.740 0.000 0.000 0.248 63 N C -0.575 175.026 175.510 0.151 0.000 1.154 63 N CA 0.797 53.953 53.050 0.176 0.000 0.780 63 N CB -1.359 37.234 38.487 0.176 0.000 1.155 63 N HN 0.275 nan 8.380 nan 0.000 0.570 64 V N 0.452 120.452 119.914 0.144 0.000 3.061 64 V HA -0.068 4.052 4.120 0.000 0.000 0.306 64 V C 0.994 177.104 176.094 0.028 0.000 1.118 64 V CA 0.617 62.959 62.300 0.070 0.000 1.231 64 V CB 1.209 33.103 31.823 0.117 0.000 0.956 64 V HN 0.222 nan 8.190 nan 0.000 0.499 65 E N 2.477 122.583 120.200 -0.156 0.000 2.593 65 E HA 0.609 4.959 4.350 0.000 0.000 0.232 65 E C -0.594 175.912 176.600 -0.156 0.000 1.026 65 E CA -0.276 55.973 56.400 -0.252 0.000 0.772 65 E CB 0.975 30.272 29.700 -0.671 0.000 1.310 65 E HN 0.849 nan 8.360 nan 0.000 0.413 66 A N 4.003 126.803 122.820 -0.033 0.000 2.435 66 A HA 0.764 5.084 4.320 0.000 0.000 0.296 66 A C -2.678 174.926 177.584 0.033 0.000 1.147 66 A CA -1.646 50.394 52.037 0.004 0.000 0.775 66 A CB 1.318 20.348 19.000 0.050 0.000 1.340 66 A HN 0.418 nan 8.150 nan 0.000 0.427 67 P HA 0.036 nan 4.420 nan 0.000 0.271 67 P C 0.368 177.730 177.300 0.103 0.000 1.226 67 P CA 0.162 63.287 63.100 0.041 0.000 0.765 67 P CB 0.795 32.506 31.700 0.017 0.000 0.835 68 Q N 2.914 122.810 119.800 0.161 0.000 2.250 68 Q HA -0.290 4.050 4.340 0.000 0.000 0.215 68 Q C 1.225 177.257 176.000 0.053 0.000 1.002 68 Q CA 1.937 57.842 55.803 0.170 0.000 0.910 68 Q CB -0.995 27.834 28.738 0.152 0.000 0.939 68 Q HN 0.521 nan 8.270 nan 0.000 0.416 69 E N 0.889 121.109 120.200 0.034 0.000 2.086 69 E HA -0.246 4.104 4.350 0.000 0.000 0.205 69 E C 2.309 178.901 176.600 -0.014 0.000 1.027 69 E CA 2.228 58.630 56.400 0.004 0.000 0.830 69 E CB -0.443 29.261 29.700 0.006 0.000 0.751 69 E HN 0.565 nan 8.360 nan 0.000 0.456 70 V N -0.576 119.335 119.914 -0.005 0.000 2.407 70 V HA -0.101 4.019 4.120 0.000 0.000 0.245 70 V C 2.288 178.342 176.094 -0.066 0.000 1.041 70 V CA 1.082 63.366 62.300 -0.026 0.000 1.040 70 V CB -0.473 31.347 31.823 -0.005 0.000 0.671 70 V HN 0.104 nan 8.190 nan 0.000 0.455 71 I N 2.038 122.579 120.570 -0.048 0.000 2.567 71 I HA -0.182 3.988 4.170 0.000 0.000 0.257 71 I C 1.898 177.888 176.117 -0.212 0.000 1.184 71 I CA 1.871 63.096 61.300 -0.125 0.000 1.451 71 I CB -0.565 37.368 38.000 -0.110 0.000 1.089 71 I HN 0.439 nan 8.210 nan 0.000 0.441 72 D N 0.129 120.433 120.400 -0.160 0.000 2.123 72 D HA -0.171 4.469 4.640 0.000 0.000 0.200 72 D C 2.089 178.265 176.300 -0.206 0.000 0.976 72 D CA 1.303 55.197 54.000 -0.175 0.000 0.831 72 D CB 0.019 40.752 40.800 -0.112 0.000 0.974 72 D HN 0.471 nan 8.370 nan 0.000 0.469 73 E N 0.219 120.318 120.200 -0.168 0.000 2.077 73 E HA -0.156 4.194 4.350 0.000 0.000 0.193 73 E C 2.081 178.515 176.600 -0.276 0.000 0.989 73 E CA 0.419 56.721 56.400 -0.164 0.000 0.800 73 E CB -0.196 29.444 29.700 -0.099 0.000 0.746 73 E HN 0.303 nan 8.360 nan 0.000 0.452 74 L N 1.639 122.646 121.223 -0.359 0.000 2.156 74 L HA -0.117 4.223 4.340 0.000 0.000 0.208 74 L C 2.173 178.466 176.870 -0.961 0.000 1.095 74 L CA 1.778 56.237 54.840 -0.634 0.000 0.770 74 L CB -0.424 41.289 42.059 -0.577 0.000 0.914 74 L HN 0.050 nan 8.230 nan 0.000 0.439 75 E N 0.210 120.031 120.200 -0.633 0.000 2.265 75 E HA -0.159 4.191 4.350 0.000 0.000 0.196 75 E C 1.551 177.854 176.600 -0.496 0.000 0.996 75 E CA 1.778 57.851 56.400 -0.546 0.000 0.832 75 E CB -0.098 29.405 29.700 -0.328 0.000 0.756 75 E HN 0.597 nan 8.360 nan 0.000 0.491 76 T N -3.281 110.985 114.554 -0.480 0.000 3.001 76 T HA 0.029 4.379 4.350 0.000 0.000 0.251 76 T C 1.703 176.124 174.700 -0.466 0.000 1.040 76 T CA 0.444 62.270 62.100 -0.458 0.000 0.985 76 T CB -0.199 68.431 68.868 -0.397 0.000 1.011 76 T HN 0.214 nan 8.240 nan 0.000 0.509 77 T N 0.371 114.670 114.554 -0.425 0.000 2.915 77 T HA 0.070 4.420 4.350 0.000 0.000 0.269 77 T C 1.650 176.324 174.700 -0.044 0.000 1.071 77 T CA 0.472 62.460 62.100 -0.186 0.000 1.132 77 T CB -0.993 67.748 68.868 -0.212 0.000 0.878 77 T HN 0.454 nan 8.240 nan 0.000 0.479 78 F N 1.872 121.713 119.950 -0.182 0.000 2.134 78 F HA -0.001 4.526 4.527 0.000 0.000 0.299 78 F C 2.720 178.461 175.800 -0.098 0.000 1.097 78 F CA 0.164 58.078 58.000 -0.144 0.000 1.264 78 F CB -0.151 38.731 39.000 -0.196 0.000 1.001 78 F HN -0.014 nan 8.300 nan 0.000 0.479 79 R N -0.196 120.297 120.500 -0.011 0.000 2.316 79 R HA -0.044 4.296 4.340 0.000 0.000 0.202 79 R C 0.326 176.616 176.300 -0.016 0.000 1.029 79 R CA 0.530 56.568 56.100 -0.103 0.000 1.018 79 R CB -0.852 29.274 30.300 -0.291 0.000 0.888 79 R HN 0.228 nan 8.270 nan 0.000 0.471 80 F N 0.232 120.197 119.950 0.025 0.000 2.772 80 F HA 0.280 4.807 4.527 0.000 0.000 0.302 80 F C -0.016 175.804 175.800 0.033 0.000 1.136 80 F CA -1.686 56.323 58.000 0.014 0.000 1.322 80 F CB -0.300 38.695 39.000 -0.007 0.000 0.967 80 F HN -0.084 nan 8.300 nan 0.000 0.513 81 N N 0.041 118.874 118.700 0.220 0.000 2.629 81 N HA 0.140 4.880 4.740 0.000 0.000 0.277 81 N C 0.307 175.881 175.510 0.107 0.000 1.188 81 N CA -0.120 53.023 53.050 0.155 0.000 0.835 81 N CB 0.719 39.312 38.487 0.177 0.000 1.420 81 N HN -0.168 nan 8.380 nan 0.000 0.542 82 D N 1.785 122.229 120.400 0.073 0.000 2.191 82 D HA -0.164 4.476 4.640 0.000 0.000 0.195 82 D C 0.546 176.855 176.300 0.015 0.000 1.003 82 D CA 1.453 55.471 54.000 0.031 0.000 0.867 82 D CB -0.171 40.633 40.800 0.007 0.000 0.926 82 D HN 0.655 nan 8.370 nan 0.000 0.450 83 A N 0.844 123.688 122.820 0.041 0.000 3.030 83 A HA 0.392 4.712 4.320 0.000 0.000 0.273 83 A C 0.047 177.678 177.584 0.080 0.000 1.841 83 A CA 0.085 52.158 52.037 0.059 0.000 1.479 83 A CB -0.325 18.721 19.000 0.076 0.000 1.048 83 A HN 0.057 nan 8.150 nan 0.000 0.612 84 V N 1.718 121.666 119.914 0.058 0.000 3.175 84 V HA 0.452 4.572 4.120 0.000 0.000 0.264 84 V C -1.079 175.024 176.094 0.015 0.000 1.816 84 V CA -0.465 61.857 62.300 0.038 0.000 0.989 84 V CB 1.426 33.254 31.823 0.008 0.000 1.332 84 V HN 0.593 nan 8.190 nan 0.000 0.466 85 I N 0.693 121.252 120.570 -0.018 0.000 4.529 85 I HA 0.535 4.705 4.170 0.000 0.000 0.192 85 I C 0.029 176.114 176.117 -0.053 0.000 0.763 85 I CA -1.154 60.134 61.300 -0.019 0.000 1.859 85 I CB 0.593 38.591 38.000 -0.003 0.000 1.124 85 I HN 0.414 nan 8.210 nan 0.000 0.372 86 R N 1.950 122.411 120.500 -0.065 0.000 2.522 86 R HA 0.253 4.593 4.340 0.000 0.000 0.284 86 R C -0.468 175.760 176.300 -0.120 0.000 1.032 86 R CA 0.361 56.417 56.100 -0.073 0.000 1.049 86 R CB 0.577 30.838 30.300 -0.066 0.000 0.956 86 R HN 0.539 nan 8.270 nan 0.000 0.422 87 S N 3.005 118.658 115.700 -0.078 0.000 2.549 87 S HA 0.660 5.130 4.470 0.000 0.000 0.280 87 S C -0.850 173.742 174.600 -0.014 0.000 1.109 87 S CA -0.794 57.363 58.200 -0.072 0.000 0.905 87 S CB 1.566 64.718 63.200 -0.081 0.000 1.081 87 S HN 0.587 nan 8.310 nan 0.000 0.477 88 M N 3.478 123.082 119.600 0.007 0.000 2.631 88 M HA 0.761 5.241 4.480 0.000 0.000 0.288 88 M C -2.058 174.268 176.300 0.044 0.000 1.260 88 M CA -0.725 54.585 55.300 0.016 0.000 0.842 88 M CB 2.165 34.763 32.600 -0.004 0.000 1.743 88 M HN 0.642 nan 8.290 nan 0.000 0.461 89 V N 3.996 123.921 119.914 0.019 0.000 2.795 89 V HA 0.321 4.441 4.120 0.000 0.000 0.272 89 V C -1.301 174.790 176.094 -0.005 0.000 1.130 89 V CA -0.272 62.033 62.300 0.007 0.000 0.931 89 V CB 1.686 33.478 31.823 -0.052 0.000 1.062 89 V HN 1.032 nan 8.190 nan 0.000 0.476 90 M N 4.739 124.369 119.600 0.050 0.000 2.277 90 M HA 0.737 5.217 4.480 0.000 0.000 0.210 90 M C 0.154 176.568 176.300 0.190 0.000 0.951 90 M CA -0.533 54.815 55.300 0.079 0.000 1.743 90 M CB 0.902 33.542 32.600 0.066 0.000 1.103 90 M HN 0.787 nan 8.290 nan 0.000 0.856 91 R N -1.752 118.861 120.500 0.188 0.000 2.692 91 R HA 0.570 4.910 4.340 0.000 0.000 0.269 91 R C -0.410 175.938 176.300 0.081 0.000 1.030 91 R CA -0.251 56.003 56.100 0.257 0.000 0.882 91 R CB -0.005 30.490 30.300 0.326 0.000 1.250 91 R HN 0.707 nan 8.270 nan 0.000 0.465 92 T N 1.196 115.770 114.554 0.032 0.000 4.020 92 T HA -0.295 4.055 4.350 0.000 0.000 0.128 92 T C -0.043 174.566 174.700 -0.151 0.000 1.679 92 T CA 1.792 63.855 62.100 -0.061 0.000 0.878 92 T CB -0.873 67.982 68.868 -0.021 0.000 1.020 92 T HN 0.872 nan 8.240 nan 0.000 0.391 93 K N 0.611 120.937 120.400 -0.124 0.000 3.512 93 K HA -0.173 4.147 4.320 0.000 0.000 0.309 93 K C 0.095 176.671 176.600 -0.041 0.000 1.350 93 K CA 1.701 57.929 56.287 -0.098 0.000 0.960 93 K CB -2.450 30.020 32.500 -0.049 0.000 1.290 93 K HN 1.087 nan 8.250 nan 0.000 0.454 94 H N -0.917 118.070 119.070 -0.139 0.000 3.905 94 H HA -0.048 4.508 4.556 0.000 0.000 0.316 94 H C 0.381 175.618 175.328 -0.152 0.000 0.831 94 H CA 0.018 56.009 56.048 -0.095 0.000 0.929 94 H CB -0.428 29.333 29.762 -0.002 0.000 1.374 94 H HN 0.548 nan 8.280 nan 0.000 0.337 95 A N 3.466 126.220 122.820 -0.110 0.000 2.355 95 A HA 0.020 4.340 4.320 0.000 0.000 0.309 95 A C 0.656 178.291 177.584 0.084 0.000 0.864 95 A CA 1.048 53.131 52.037 0.077 0.000 1.274 95 A CB -0.189 19.145 19.000 0.555 0.000 0.690 95 A HN 0.409 nan 8.150 nan 0.000 0.335 96 V N 3.371 123.321 119.914 0.060 0.000 2.644 96 V HA 0.650 4.770 4.120 0.000 0.000 0.295 96 V C 0.691 176.840 176.094 0.092 0.000 1.053 96 V CA 0.024 62.364 62.300 0.067 0.000 0.987 96 V CB 1.840 33.698 31.823 0.058 0.000 1.006 96 V HN 0.895 nan 8.190 nan 0.000 0.472 97 T N 4.227 118.822 114.554 0.069 0.000 3.298 97 T HA 0.450 4.800 4.350 0.000 0.000 0.318 97 T C -0.113 174.611 174.700 0.039 0.000 1.165 97 T CA -0.454 61.684 62.100 0.063 0.000 1.557 97 T CB 0.126 69.024 68.868 0.050 0.000 0.898 97 T HN 0.995 nan 8.240 nan 0.000 0.585 98 E N 1.127 121.351 120.200 0.040 0.000 3.427 98 E HA 0.520 4.870 4.350 0.000 0.000 0.167 98 E C -0.646 175.957 176.600 0.004 0.000 1.742 98 E CA -0.710 55.697 56.400 0.012 0.000 1.262 98 E CB -0.216 29.490 29.700 0.011 0.000 2.092 98 E HN 0.753 nan 8.360 nan 0.000 0.922 99 A N 1.319 124.150 122.820 0.018 0.000 1.758 99 A HA 0.113 4.433 4.320 0.000 0.000 0.226 99 A C 0.397 177.902 177.584 -0.133 0.000 1.327 99 A CA 0.799 52.854 52.037 0.031 0.000 0.681 99 A CB -1.993 17.102 19.000 0.159 0.000 1.173 99 A HN 1.457 nan 8.150 nan 0.000 0.234 100 S N 0.000 115.614 115.700 -0.143 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.053 58.200 -0.245 0.000 1.107 100 S CB 0.000 62.868 63.200 -0.554 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517