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 1zke_1_F DATA FIRST_RESID -1 DATA SEQUENCE GHMFEKIRKI LADIEDSQNE IEMLLKLANL SLGDFIEIKR GSMDMPKGVN DATA SEQUENCE EAFFTQLSEE VERLKELINA LNKIKKGLLV FGS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.815 174.900 -0.142 0.000 0.946 -1 G CA 0.000 45.009 45.100 -0.152 0.000 0.502 0 H N -1.074 117.964 119.070 -0.054 0.000 2.353 0 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 0 H C 2.444 177.776 175.328 0.005 0.000 1.103 0 H CA 2.172 58.208 56.048 -0.020 0.000 1.293 0 H CB -0.188 29.561 29.762 -0.023 0.000 1.372 0 H HN 0.381 nan 8.280 nan 0.000 0.501 1 M N 0.001 119.350 119.600 -0.419 0.000 2.086 1 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 1 M C 1.612 178.011 176.300 0.164 0.000 1.067 1 M CA 1.802 57.047 55.300 -0.091 0.000 1.116 1 M CB -0.153 32.327 32.600 -0.201 0.000 1.348 1 M HN 0.362 nan 8.290 nan 0.000 0.407 2 F N 0.202 120.089 119.950 -0.106 0.000 2.259 2 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 2 F C 2.251 178.031 175.800 -0.032 0.000 1.088 2 F CA 0.462 58.426 58.000 -0.060 0.000 1.358 2 F CB -0.253 38.710 39.000 -0.061 0.000 1.040 2 F HN 0.279 nan 8.300 nan 0.000 0.505 3 E N 0.852 121.148 120.200 0.160 0.000 2.110 3 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 3 E C 1.928 178.577 176.600 0.082 0.000 0.988 3 E CA 1.033 57.491 56.400 0.098 0.000 0.804 3 E CB -0.113 29.632 29.700 0.075 0.000 0.745 3 E HN 0.442 nan 8.360 nan 0.000 0.458 4 K N 0.661 121.118 120.400 0.095 0.000 2.025 4 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 4 K C 2.179 178.815 176.600 0.061 0.000 1.049 4 K CA 0.982 57.315 56.287 0.077 0.000 0.933 4 K CB -0.102 32.453 32.500 0.091 0.000 0.714 4 K HN 0.076 nan 8.250 nan 0.000 0.438 5 I N 0.921 121.537 120.570 0.077 0.000 2.163 5 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 5 I C 2.389 178.506 176.117 0.000 0.000 1.085 5 I CA 1.372 62.691 61.300 0.032 0.000 1.347 5 I CB -0.242 37.765 38.000 0.012 0.000 1.044 5 I HN 0.156 nan 8.210 nan 0.000 0.408 6 R N 0.717 121.221 120.500 0.006 0.000 2.096 6 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 6 R C 2.317 178.616 176.300 -0.002 0.000 1.127 6 R CA 1.282 57.377 56.100 -0.009 0.000 0.968 6 R CB -0.225 30.076 30.300 0.002 0.000 0.861 6 R HN 0.358 nan 8.270 nan 0.000 0.440 7 K N 0.449 120.856 120.400 0.012 0.000 2.057 7 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 7 K C 2.073 178.674 176.600 0.002 0.000 1.049 7 K CA 1.317 57.610 56.287 0.009 0.000 0.931 7 K CB -0.122 32.388 32.500 0.017 0.000 0.714 7 K HN 0.154 nan 8.250 nan 0.000 0.440 8 I N 1.211 121.783 120.570 0.003 0.000 2.252 8 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 8 I C 2.135 178.245 176.117 -0.012 0.000 1.102 8 I CA 1.097 62.396 61.300 -0.002 0.000 1.385 8 I CB -0.249 37.753 38.000 0.002 0.000 1.064 8 I HN 0.125 nan 8.210 nan 0.000 0.414 9 L N 0.534 121.746 121.223 -0.019 0.000 2.042 9 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 9 L C 2.894 179.749 176.870 -0.024 0.000 1.076 9 L CA 1.458 56.281 54.840 -0.027 0.000 0.749 9 L CB -0.932 41.104 42.059 -0.039 0.000 0.893 9 L HN 0.255 nan 8.230 nan 0.000 0.432 10 A N -0.002 122.806 122.820 -0.020 0.000 1.902 10 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 10 A C 1.923 179.496 177.584 -0.019 0.000 1.181 10 A CA 2.044 54.071 52.037 -0.018 0.000 0.623 10 A CB -0.513 18.479 19.000 -0.013 0.000 0.818 10 A HN 0.361 nan 8.150 nan 0.000 0.443 11 D N -0.046 120.344 120.400 -0.016 0.000 2.144 11 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 11 D C 1.831 178.117 176.300 -0.023 0.000 0.978 11 D CA 0.987 54.977 54.000 -0.017 0.000 0.833 11 D CB -0.332 40.461 40.800 -0.013 0.000 0.961 11 D HN 0.533 nan 8.370 nan 0.000 0.470 12 I N 0.881 121.437 120.570 -0.023 0.000 2.226 12 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 12 I C 2.302 178.401 176.117 -0.031 0.000 1.100 12 I CA 1.103 62.387 61.300 -0.027 0.000 1.374 12 I CB -0.154 37.831 38.000 -0.025 0.000 1.057 12 I HN -0.019 nan 8.210 nan 0.000 0.413 13 E N 0.701 120.883 120.200 -0.030 0.000 2.077 13 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 13 E C 1.755 178.334 176.600 -0.034 0.000 0.989 13 E CA 1.394 57.776 56.400 -0.031 0.000 0.800 13 E CB 0.030 29.713 29.700 -0.029 0.000 0.746 13 E HN 0.415 nan 8.360 nan 0.000 0.452 14 D N -0.259 120.122 120.400 -0.032 0.000 2.097 14 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 14 D C 1.992 178.266 176.300 -0.043 0.000 0.989 14 D CA 0.982 54.961 54.000 -0.034 0.000 0.827 14 D CB -0.471 40.312 40.800 -0.029 0.000 0.966 14 D HN -0.012 nan 8.370 nan 0.000 0.456 15 S N -0.034 115.640 115.700 -0.043 0.000 2.356 15 S HA -0.200 4.270 4.470 -0.000 0.000 0.223 15 S C 1.884 176.445 174.600 -0.066 0.000 1.032 15 S CA 1.297 59.465 58.200 -0.054 0.000 1.005 15 S CB -0.089 63.082 63.200 -0.048 0.000 0.867 15 S HN 0.238 nan 8.310 nan 0.000 0.449 16 Q N 0.501 120.267 119.800 -0.057 0.000 2.061 16 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 16 Q C 2.104 178.064 176.000 -0.066 0.000 0.984 16 Q CA 1.679 57.445 55.803 -0.061 0.000 0.846 16 Q CB -0.314 28.395 28.738 -0.047 0.000 0.902 16 Q HN 0.522 nan 8.270 nan 0.000 0.421 17 N N 0.781 119.446 118.700 -0.058 0.000 2.104 17 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 17 N C 1.509 176.974 175.510 -0.074 0.000 1.024 17 N CA 1.279 54.294 53.050 -0.059 0.000 0.853 17 N CB -0.168 38.290 38.487 -0.048 0.000 1.008 17 N HN 0.341 nan 8.380 nan 0.000 0.424 18 E N 0.402 120.555 120.200 -0.077 0.000 2.072 18 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 18 E C 2.040 178.566 176.600 -0.123 0.000 0.985 18 E CA 0.571 56.915 56.400 -0.092 0.000 0.801 18 E CB -0.084 29.568 29.700 -0.080 0.000 0.750 18 E HN 0.342 nan 8.360 nan 0.000 0.452 19 I N 1.281 121.774 120.570 -0.129 0.000 2.226 19 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 19 I C 2.248 178.274 176.117 -0.153 0.000 1.100 19 I CA 1.267 62.466 61.300 -0.168 0.000 1.374 19 I CB -0.211 37.688 38.000 -0.169 0.000 1.057 19 I HN 0.105 nan 8.210 nan 0.000 0.413 20 E N 0.169 120.300 120.200 -0.115 0.000 2.077 20 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 20 E C 2.095 178.629 176.600 -0.110 0.000 0.989 20 E CA 1.435 57.777 56.400 -0.097 0.000 0.800 20 E CB -0.140 29.517 29.700 -0.072 0.000 0.746 20 E HN 0.325 nan 8.360 nan 0.000 0.452 21 M N 0.636 120.164 119.600 -0.121 0.000 2.086 21 M HA -0.146 4.333 4.480 -0.000 0.000 0.261 21 M C 1.889 178.062 176.300 -0.210 0.000 1.067 21 M CA 1.516 56.730 55.300 -0.144 0.000 1.116 21 M CB -0.068 32.452 32.600 -0.133 0.000 1.348 21 M HN 0.037 nan 8.290 nan 0.000 0.407 22 L N -0.847 120.241 121.223 -0.226 0.000 2.093 22 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 22 L C 2.291 179.022 176.870 -0.230 0.000 1.085 22 L CA 0.956 55.621 54.840 -0.291 0.000 0.755 22 L CB -0.689 41.224 42.059 -0.243 0.000 0.904 22 L HN 0.353 nan 8.230 nan 0.000 0.435 23 L N -0.188 120.934 121.223 -0.167 0.000 2.083 23 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 23 L C 2.699 179.529 176.870 -0.067 0.000 1.083 23 L CA 1.314 56.097 54.840 -0.095 0.000 0.752 23 L CB -0.451 41.560 42.059 -0.080 0.000 0.899 23 L HN 0.258 nan 8.230 nan 0.000 0.433 24 K N 0.756 121.098 120.400 -0.096 0.000 2.026 24 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 24 K C 2.131 178.681 176.600 -0.084 0.000 1.048 24 K CA 1.305 57.547 56.287 -0.074 0.000 0.929 24 K CB -0.098 32.354 32.500 -0.080 0.000 0.713 24 K HN 0.213 nan 8.250 nan 0.000 0.439 25 L N 0.374 121.483 121.223 -0.191 0.000 2.191 25 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 25 L C 2.324 179.180 176.870 -0.024 0.000 1.103 25 L CA 1.102 55.788 54.840 -0.258 0.000 0.769 25 L CB -0.293 41.257 42.059 -0.849 0.000 0.908 25 L HN 0.290 nan 8.230 nan 0.000 0.438 26 A N -1.037 121.792 122.820 0.015 0.000 2.238 26 A HA -0.026 4.294 4.320 -0.000 0.000 0.210 26 A C 1.006 178.671 177.584 0.136 0.000 1.179 26 A CA 0.233 52.381 52.037 0.185 0.000 0.827 26 A CB -0.322 18.809 19.000 0.219 0.000 0.856 26 A HN 0.518 nan 8.150 nan 0.000 0.488 27 N N -0.839 117.907 118.700 0.076 0.000 2.714 27 N HA -0.151 4.588 4.740 -0.000 0.000 0.252 27 N C -0.772 174.784 175.510 0.078 0.000 1.014 27 N CA 0.753 53.840 53.050 0.062 0.000 0.735 27 N CB -1.649 36.874 38.487 0.061 0.000 0.924 27 N HN 0.504 nan 8.380 nan 0.000 0.540 28 L N 0.008 121.282 121.223 0.084 0.000 2.354 28 L HA 0.522 4.861 4.340 -0.000 0.000 0.269 28 L C 0.729 177.646 176.870 0.078 0.000 1.005 28 L CA -0.920 53.986 54.840 0.110 0.000 0.819 28 L CB 1.869 44.039 42.059 0.185 0.000 1.311 28 L HN 0.305 nan 8.230 nan 0.000 0.423 29 S N 0.974 116.723 115.700 0.082 0.000 2.632 29 S HA 0.204 4.674 4.470 -0.000 0.000 0.267 29 S C 0.746 175.406 174.600 0.100 0.000 1.276 29 S CA -0.665 57.575 58.200 0.066 0.000 0.998 29 S CB 1.363 64.596 63.200 0.056 0.000 0.953 29 S HN 0.579 nan 8.310 nan 0.000 0.547 30 L N 2.301 123.568 121.223 0.073 0.000 2.079 30 L HA 0.112 4.452 4.340 -0.000 0.000 0.210 30 L C 2.360 179.330 176.870 0.166 0.000 1.081 30 L CA 2.443 57.349 54.840 0.110 0.000 0.752 30 L CB -1.463 40.627 42.059 0.051 0.000 0.896 30 L HN 0.992 nan 8.230 nan 0.000 0.433 31 G N -1.101 107.762 108.800 0.105 0.000 2.446 31 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 31 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 31 G C 1.281 176.239 174.900 0.097 0.000 1.168 31 G CA 0.906 46.058 45.100 0.087 0.000 0.771 31 G HN 0.431 nan 8.290 nan 0.000 0.551 32 D N 0.096 120.564 120.400 0.112 0.000 2.123 32 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 32 D C 1.984 178.385 176.300 0.168 0.000 0.992 32 D CA 0.752 54.824 54.000 0.120 0.000 0.833 32 D CB -0.485 40.391 40.800 0.126 0.000 0.954 32 D HN 0.354 nan 8.370 nan 0.000 0.455 33 F N 1.597 121.607 119.950 0.099 0.000 2.065 33 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 33 F C 2.123 177.995 175.800 0.120 0.000 1.112 33 F CA 1.304 59.383 58.000 0.131 0.000 1.212 33 F CB -0.078 38.925 39.000 0.005 0.000 0.975 33 F HN -0.160 nan 8.300 nan 0.000 0.476 34 I N 0.853 121.375 120.570 -0.081 0.000 2.208 34 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 34 I C 2.326 178.359 176.117 -0.141 0.000 1.097 34 I CA 1.378 62.574 61.300 -0.173 0.000 1.363 34 I CB -1.411 36.598 38.000 0.015 0.000 1.051 34 I HN 0.272 nan 8.210 nan 0.000 0.413 35 E N 0.672 120.842 120.200 -0.051 0.000 2.110 35 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 35 E C 2.333 178.904 176.600 -0.048 0.000 0.988 35 E CA 1.112 57.492 56.400 -0.033 0.000 0.804 35 E CB -0.194 29.506 29.700 0.000 0.000 0.745 35 E HN 0.527 nan 8.360 nan 0.000 0.458 36 I N 0.658 121.201 120.570 -0.044 0.000 2.233 36 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 36 I C 2.429 178.512 176.117 -0.056 0.000 1.093 36 I CA 0.876 62.153 61.300 -0.039 0.000 1.380 36 I CB -0.149 37.860 38.000 0.015 0.000 1.067 36 I HN -0.030 nan 8.210 nan 0.000 0.413 37 K N 1.655 121.974 120.400 -0.134 0.000 2.152 37 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 37 K C 2.088 178.632 176.600 -0.094 0.000 1.048 37 K CA 1.366 57.562 56.287 -0.152 0.000 0.933 37 K CB -0.168 32.028 32.500 -0.508 0.000 0.721 37 K HN 0.345 nan 8.250 nan 0.000 0.447 38 R N -1.397 119.046 120.500 -0.095 0.000 2.297 38 R HA 0.118 4.458 4.340 -0.000 0.000 0.197 38 R C 0.726 177.003 176.300 -0.038 0.000 0.943 38 R CA 0.904 56.971 56.100 -0.054 0.000 1.038 38 R CB -0.005 30.267 30.300 -0.047 0.000 0.957 38 R HN 0.177 nan 8.270 nan 0.000 0.484 39 G N 0.283 109.058 108.800 -0.042 0.000 2.132 39 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.234 39 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.234 39 G C 0.519 175.401 174.900 -0.030 0.000 0.989 39 G CA 0.337 45.416 45.100 -0.035 0.000 0.676 39 G HN 0.381 nan 8.290 nan 0.000 0.522 40 S N -0.859 114.823 115.700 -0.030 0.000 2.511 40 S HA 0.472 4.942 4.470 -0.000 0.000 0.214 40 S C 0.646 175.234 174.600 -0.020 0.000 0.997 40 S CA 0.862 59.049 58.200 -0.021 0.000 0.908 40 S CB 0.274 63.464 63.200 -0.017 0.000 0.803 40 S HN 0.661 nan 8.310 nan 0.000 0.504 41 M N 1.851 121.435 119.600 -0.027 0.000 2.386 41 M HA 0.352 4.832 4.480 -0.000 0.000 0.293 41 M C -1.943 174.333 176.300 -0.040 0.000 1.120 41 M CA -0.689 54.597 55.300 -0.023 0.000 0.909 41 M CB 1.631 34.226 32.600 -0.009 0.000 1.661 41 M HN -0.173 nan 8.290 nan 0.000 0.452 42 D N 3.702 124.079 120.400 -0.038 0.000 2.423 42 D HA 0.109 4.749 4.640 -0.000 0.000 0.238 42 D C -0.193 176.065 176.300 -0.070 0.000 1.142 42 D CA 0.300 54.268 54.000 -0.053 0.000 0.884 42 D CB 0.699 41.476 40.800 -0.039 0.000 1.199 42 D HN 0.605 nan 8.370 nan 0.000 0.438 43 M N 3.486 123.018 119.600 -0.114 0.000 2.364 43 M HA 0.165 4.645 4.480 -0.000 0.000 0.342 43 M C -2.380 173.874 176.300 -0.077 0.000 1.601 43 M CA -0.883 54.328 55.300 -0.148 0.000 1.156 43 M CB 0.412 32.877 32.600 -0.224 0.000 1.912 43 M HN 0.022 nan 8.290 nan 0.000 0.460 44 P HA 0.063 nan 4.420 nan 0.000 0.266 44 P C -0.259 177.034 177.300 -0.012 0.000 1.195 44 P CA 0.015 63.110 63.100 -0.009 0.000 0.768 44 P CB 0.610 32.323 31.700 0.022 0.000 0.838 45 K N 1.756 122.151 120.400 -0.009 0.000 2.283 45 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 45 K C 1.961 178.561 176.600 0.000 0.000 1.048 45 K CA 1.324 57.604 56.287 -0.012 0.000 0.948 45 K CB -0.770 31.723 32.500 -0.012 0.000 0.742 45 K HN 0.634 nan 8.250 nan 0.000 0.458 46 G N -0.515 108.295 108.800 0.017 0.000 2.813 46 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.209 46 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.209 46 G C -0.048 174.888 174.900 0.059 0.000 1.150 46 G CA -0.151 44.969 45.100 0.034 0.000 0.785 46 G HN 0.051 nan 8.290 nan 0.000 0.535 47 V N 1.353 121.303 119.914 0.061 0.000 2.427 47 V HA 0.102 4.222 4.120 -0.000 0.000 0.268 47 V C 0.290 176.434 176.094 0.083 0.000 1.046 47 V CA -0.992 61.377 62.300 0.114 0.000 0.970 47 V CB 0.689 32.588 31.823 0.127 0.000 1.001 47 V HN 0.340 nan 8.190 nan 0.000 0.476 48 N N 3.912 122.673 118.700 0.102 0.000 2.468 48 N HA 0.012 4.752 4.740 -0.000 0.000 0.265 48 N C 1.063 176.588 175.510 0.025 0.000 1.199 48 N CA 0.146 53.156 53.050 -0.066 0.000 0.928 48 N CB 0.734 38.939 38.487 -0.470 0.000 1.059 48 N HN 0.678 nan 8.380 nan 0.000 0.467 49 E N 2.407 122.600 120.200 -0.012 0.000 2.106 49 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 49 E C 1.571 178.246 176.600 0.124 0.000 0.984 49 E CA 1.254 57.693 56.400 0.065 0.000 0.806 49 E CB -0.039 29.665 29.700 0.007 0.000 0.750 49 E HN 0.766 nan 8.360 nan 0.000 0.458 50 A N 0.699 123.524 122.820 0.007 0.000 1.930 50 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 50 A C 1.931 179.614 177.584 0.164 0.000 1.175 50 A CA 0.924 52.983 52.037 0.036 0.000 0.627 50 A CB -0.809 18.158 19.000 -0.054 0.000 0.815 50 A HN 0.227 nan 8.150 nan 0.000 0.443 51 F N -1.799 118.206 119.950 0.092 0.000 2.095 51 F HA -0.198 4.329 4.527 0.000 0.000 0.298 51 F C 2.188 178.046 175.800 0.097 0.000 1.104 51 F CA 1.198 59.242 58.000 0.073 0.000 1.232 51 F CB -0.366 38.679 39.000 0.075 0.000 0.987 51 F HN 0.351 nan 8.300 nan 0.000 0.475 52 F N 1.315 121.414 119.950 0.248 0.000 2.134 52 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 52 F C 2.435 178.347 175.800 0.186 0.000 1.097 52 F CA 2.027 60.153 58.000 0.211 0.000 1.264 52 F CB -0.785 38.329 39.000 0.190 0.000 1.001 52 F HN -0.212 nan 8.300 nan 0.000 0.479 53 T N -0.337 114.400 114.554 0.306 0.000 2.746 53 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 53 T C 1.867 176.603 174.700 0.060 0.000 1.039 53 T CA 1.704 63.913 62.100 0.181 0.000 1.142 53 T CB -0.395 68.575 68.868 0.170 0.000 0.866 53 T HN 0.384 nan 8.240 nan 0.000 0.444 54 Q N 0.111 119.952 119.800 0.068 0.000 2.084 54 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 54 Q C 2.295 178.244 176.000 -0.084 0.000 0.978 54 Q CA 0.983 56.796 55.803 0.018 0.000 0.844 54 Q CB -0.262 28.519 28.738 0.071 0.000 0.898 54 Q HN 0.451 nan 8.270 nan 0.000 0.426 55 L N -0.085 121.040 121.223 -0.163 0.000 2.017 55 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 55 L C 2.262 178.841 176.870 -0.484 0.000 1.073 55 L CA 1.492 56.099 54.840 -0.387 0.000 0.745 55 L CB -0.297 41.435 42.059 -0.545 0.000 0.894 55 L HN 0.283 nan 8.230 nan 0.000 0.432 56 S N -0.221 115.279 115.700 -0.332 0.000 2.370 56 S HA -0.241 4.229 4.470 -0.000 0.000 0.226 56 S C 1.653 176.225 174.600 -0.046 0.000 1.033 56 S CA 1.653 59.816 58.200 -0.061 0.000 1.011 56 S CB -0.241 63.002 63.200 0.070 0.000 0.852 56 S HN 0.491 nan 8.310 nan 0.000 0.457 57 E N 0.536 120.706 120.200 -0.051 0.000 2.072 57 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 57 E C 2.165 178.732 176.600 -0.056 0.000 0.985 57 E CA 1.039 57.422 56.400 -0.028 0.000 0.801 57 E CB -0.085 29.608 29.700 -0.013 0.000 0.750 57 E HN 0.302 nan 8.360 nan 0.000 0.452 58 E N 0.418 120.556 120.200 -0.103 0.000 2.152 58 E HA -0.106 4.243 4.350 -0.000 0.000 0.192 58 E C 1.901 178.431 176.600 -0.117 0.000 0.983 58 E CA 0.527 56.862 56.400 -0.108 0.000 0.818 58 E CB 0.061 29.683 29.700 -0.130 0.000 0.758 58 E HN 0.025 nan 8.360 nan 0.000 0.467 59 V N 0.587 120.402 119.914 -0.165 0.000 2.427 59 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 59 V C 2.205 178.279 176.094 -0.033 0.000 1.051 59 V CA 1.894 64.121 62.300 -0.123 0.000 1.048 59 V CB -0.473 31.250 31.823 -0.167 0.000 0.666 59 V HN 0.217 nan 8.190 nan 0.000 0.456 60 E N 0.394 120.587 120.200 -0.012 0.000 2.077 60 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 60 E C 2.346 178.942 176.600 -0.005 0.000 0.989 60 E CA 1.478 57.883 56.400 0.008 0.000 0.800 60 E CB -0.319 29.391 29.700 0.017 0.000 0.746 60 E HN 0.489 nan 8.360 nan 0.000 0.452 61 R N -0.231 120.257 120.500 -0.020 0.000 2.081 61 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 61 R C 2.282 178.570 176.300 -0.020 0.000 1.131 61 R CA 1.432 57.521 56.100 -0.019 0.000 0.960 61 R CB -0.455 29.829 30.300 -0.027 0.000 0.856 61 R HN 0.277 nan 8.270 nan 0.000 0.436 62 L N 1.528 122.733 121.223 -0.031 0.000 2.042 62 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 62 L C 1.820 178.681 176.870 -0.015 0.000 1.076 62 L CA 1.911 56.734 54.840 -0.028 0.000 0.749 62 L CB -0.363 41.672 42.059 -0.041 0.000 0.893 62 L HN 0.100 nan 8.230 nan 0.000 0.432 63 K N -0.420 119.976 120.400 -0.007 0.000 2.063 63 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 63 K C 1.995 178.596 176.600 0.002 0.000 1.048 63 K CA 1.997 58.285 56.287 0.002 0.000 0.928 63 K CB -0.211 32.296 32.500 0.012 0.000 0.713 63 K HN 0.471 nan 8.250 nan 0.000 0.442 64 E N 0.731 120.932 120.200 0.001 0.000 2.110 64 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 64 E C 2.028 178.629 176.600 0.001 0.000 0.988 64 E CA 0.888 57.289 56.400 0.003 0.000 0.804 64 E CB -0.063 29.638 29.700 0.002 0.000 0.745 64 E HN 0.209 nan 8.360 nan 0.000 0.458 65 L N 0.567 121.788 121.223 -0.004 0.000 2.046 65 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 65 L C 2.395 179.263 176.870 -0.003 0.000 1.077 65 L CA 1.010 55.848 54.840 -0.004 0.000 0.747 65 L CB -0.314 41.739 42.059 -0.010 0.000 0.896 65 L HN 0.165 nan 8.230 nan 0.000 0.432 66 I N -0.216 120.351 120.570 -0.004 0.000 2.252 66 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 66 I C 2.284 178.402 176.117 0.002 0.000 1.102 66 I CA 1.421 62.719 61.300 -0.003 0.000 1.385 66 I CB -0.393 37.605 38.000 -0.004 0.000 1.064 66 I HN 0.335 nan 8.210 nan 0.000 0.414 67 N N 1.218 119.921 118.700 0.004 0.000 2.104 67 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 67 N C 1.850 177.366 175.510 0.009 0.000 1.024 67 N CA 1.709 54.763 53.050 0.007 0.000 0.853 67 N CB -0.089 38.403 38.487 0.008 0.000 1.008 67 N HN 0.328 nan 8.380 nan 0.000 0.424 68 A N 0.174 122.999 122.820 0.009 0.000 1.908 68 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 68 A C 2.129 179.722 177.584 0.015 0.000 1.181 68 A CA 1.295 53.339 52.037 0.012 0.000 0.627 68 A CB -0.912 18.095 19.000 0.011 0.000 0.818 68 A HN 0.409 nan 8.150 nan 0.000 0.445 69 L N 0.410 121.640 121.223 0.011 0.000 2.046 69 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 69 L C 1.964 178.842 176.870 0.014 0.000 1.077 69 L CA 2.497 57.343 54.840 0.011 0.000 0.747 69 L CB -0.914 41.146 42.059 0.001 0.000 0.896 69 L HN 0.483 nan 8.230 nan 0.000 0.432 70 N N -0.505 118.201 118.700 0.010 0.000 2.166 70 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 70 N C 1.801 177.320 175.510 0.016 0.000 1.019 70 N CA 1.452 54.508 53.050 0.011 0.000 0.856 70 N CB -0.020 38.473 38.487 0.009 0.000 0.993 70 N HN 0.346 nan 8.380 nan 0.000 0.426 71 K N -0.135 120.276 120.400 0.018 0.000 2.057 71 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 71 K C 1.914 178.530 176.600 0.027 0.000 1.050 71 K CA 1.034 57.333 56.287 0.020 0.000 0.935 71 K CB -0.098 32.413 32.500 0.019 0.000 0.715 71 K HN 0.257 nan 8.250 nan 0.000 0.439 72 I N 1.426 122.016 120.570 0.033 0.000 2.226 72 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 72 I C 2.485 178.630 176.117 0.046 0.000 1.100 72 I CA 1.145 62.473 61.300 0.047 0.000 1.374 72 I CB -0.213 37.822 38.000 0.058 0.000 1.057 72 I HN 0.150 nan 8.210 nan 0.000 0.413 73 K N 1.681 122.102 120.400 0.036 0.000 2.211 73 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 73 K C 1.887 178.501 176.600 0.024 0.000 1.047 73 K CA 1.362 57.667 56.287 0.031 0.000 0.935 73 K CB 0.022 32.534 32.500 0.020 0.000 0.728 73 K HN 0.319 nan 8.250 nan 0.000 0.452 74 K N -0.618 119.795 120.400 0.022 0.000 2.209 74 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 74 K C 1.936 178.544 176.600 0.012 0.000 1.048 74 K CA 1.123 57.419 56.287 0.016 0.000 0.940 74 K CB -0.138 32.372 32.500 0.017 0.000 0.729 74 K HN 0.280 nan 8.250 nan 0.000 0.451 75 G N 0.855 109.667 108.800 0.020 0.000 2.559 75 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.216 75 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.216 75 G C 1.218 176.117 174.900 -0.001 0.000 1.126 75 G CA 0.249 45.359 45.100 0.017 0.000 0.778 75 G HN 0.140 nan 8.290 nan 0.000 0.543 76 L N 0.032 121.255 121.223 0.001 0.000 2.585 76 L HA 0.347 4.687 4.340 -0.000 0.000 0.226 76 L C 0.695 177.542 176.870 -0.039 0.000 1.113 76 L CA -0.323 54.510 54.840 -0.012 0.000 0.876 76 L CB -0.009 42.058 42.059 0.013 0.000 1.072 76 L HN 0.068 nan 8.230 nan 0.000 0.468 77 L N 0.632 121.832 121.223 -0.038 0.000 2.426 77 L HA 0.180 4.520 4.340 -0.000 0.000 0.271 77 L C -0.342 176.453 176.870 -0.126 0.000 1.169 77 L CA -0.151 54.655 54.840 -0.057 0.000 0.836 77 L CB 1.117 43.162 42.059 -0.024 0.000 1.112 77 L HN -0.212 nan 8.230 nan 0.000 0.465 78 V N 3.788 123.580 119.914 -0.203 0.000 2.443 78 V HA 0.301 4.421 4.120 -0.000 0.000 0.293 78 V C -0.035 175.774 176.094 -0.474 0.000 1.021 78 V CA -0.413 61.590 62.300 -0.494 0.000 0.848 78 V CB 0.885 32.337 31.823 -0.619 0.000 0.998 78 V HN 0.805 nan 8.190 nan 0.000 0.424 79 F N 3.058 123.012 119.950 0.008 0.000 2.988 79 F HA -0.241 4.286 4.527 -0.000 0.000 0.287 79 F C 1.630 177.435 175.800 0.007 0.000 0.781 79 F CA 0.609 58.613 58.000 0.007 0.000 1.221 79 F CB -1.623 37.381 39.000 0.006 0.000 1.392 79 F HN 0.924 nan 8.300 nan 0.000 0.425 80 G N -0.437 108.424 108.800 0.102 0.000 2.143 80 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.249 80 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.249 80 G C 0.064 174.997 174.900 0.054 0.000 0.981 80 G CA 0.324 45.465 45.100 0.068 0.000 0.665 80 G HN 0.684 nan 8.290 nan 0.000 0.528 81 S N 0.000 115.728 115.700 0.047 0.000 2.498 81 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 81 S CA 0.000 58.222 58.200 0.037 0.000 1.107 81 S CB 0.000 63.244 63.200 0.073 0.000 0.593 81 S HN 0.000 nan 8.310 nan 0.000 0.517